+++ /dev/null
---------------------------------------------------------------------------------
- FILE ASSIGNMENT
---------------------------------------------------------------------------------
- Input file : T0102.inp
- Output file : T0102.out_GB000
-
- Sidechain potential file : ../../PARAM/scinter_GB.parm
- SCp potential file : ../../PARAM/scp.parm
- Electrostatic potential file : ../../PARAM/electr.parm
- Cumulant coefficient file : ../../PARAM/fourier_GAP.parm
- Torsional parameter file : ../../PARAM/torsion_ecepp.parm
- Double torsional parameter file : ../../PARAM/torsion_double_631Gdp.parm
- Bending parameter file : ../../PARAM/thetaml.5parm
- Rotamer parameter file : ../../PARAM/scgauss.parm
- Threading database : ../../PARAM/patterns.cart
---------------------------------------------------------------------------------
- ### LAST MODIFIED 7/31/03 10:23PM by czarek
- ++++ Compile info ++++
- Version 2.0 build 1562
- compiled Wed Aug 27 23:32:50 2003
- compiled by czarek@scheraga2
- OS name: Linux
- OS release: 2.4.20-18.7smp
- OS version: #1 SMP Thu May 29 07:49:23 EDT 2003
- flags:
- INSTALL_DIR = /usr/local/mpich-1.2.0
- FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc
- OPT = -O3 -ip -w -pc64 -tpp6
- FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
- FFLAGS1 = -c -tpp6 -w -g -d2 -CA -CB -I$(INSTAL...
- FFLAGS2 = -c -tpp6 -w -O0 -I$(INSTALL_DIR)/incl...
- FFLAGSE = -c -tpp6 -w -O3 -ipo -ipo_obj -pc64 -...
- BIN = ${HOME}/UNRES/NEW/bin/unres_ifc6_moment.exe
- LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpic...
- CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI -DM...
- ARCH = LINUX
- PP = /lib/cpp -P
- objectCSA = unres_CSA.o arcos.o cartprint.o cha...
- ++++ End of compile info ++++
- ntortyp 3
-
-Potential is GB , exponents are 6 12
-Random seed: -3059743. -3059743
- MPI: node= 0 iseed(4)= 0 0 -46
- -45086
- ran_num 0.273769376355290
-RMSDBC = 3.0
-RMSDBC1 = 0.5
-RMSDBC1MAX = 1.5
-DRMS = 0.1
-RMSDBCM = 3.0
-Time limit (min): 60.0
-
-********************************************************************************
- Options in energy minimization:
-********************************************************************************
-MaxMin: 2000 MaxFun: 5000 TolF: 1.00000E-02 RTolF: 1.00000E-04
- Compiled with -DMOMENT
-Weights of energy terms:
- Wsc: 1.000 Wscp: 0.724 Welec: 1.109 Wel_loc 0.195 Wstrain: 1.000
-
- Wtor: 0.306 Wtor_d: 0.000 Wang: 0.687 Wscloc: 1.799 Wcorr: 1.096
-
- Wcorr5: 0.175 Wcorr6: 0.369 Wturn3: 0.000 Wturn4: 0.556 Wturn6: 0.115
-
-
-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
- ns= 0 iss:
-Boundaries in phi angle sampling:
-D 1 -180.0 180.0
-GLY 2 -180.0 180.0
-LYS 3 -180.0 180.0
-ARG 4 -180.0 180.0
-ALA 5 -180.0 180.0
-VAL 6 -180.0 180.0
-ILE 7 -180.0 180.0
-ALA 8 -180.0 180.0
-TRP 9 -180.0 180.0
-MET 10 -180.0 180.0
-ALA 11 -180.0 180.0
-LYS 12 -180.0 180.0
-GLU 13 -180.0 180.0
-PHE 14 -180.0 180.0
-GLY 15 -180.0 180.0
-ILE 16 -180.0 180.0
-PRO 17 -180.0 180.0
-ALA 18 -180.0 180.0
-ALA 19 -180.0 180.0
-VAL 20 -180.0 180.0
-ALA 21 -180.0 180.0
-GLY 22 -180.0 180.0
-THR 23 -180.0 180.0
-VAL 24 -180.0 180.0
-LEU 25 -180.0 180.0
-ASN 26 -180.0 180.0
-VAL 27 -180.0 180.0
-VAL 28 -180.0 180.0
-GLU 29 -180.0 180.0
-ALA 30 -180.0 180.0
-GLY 31 -180.0 180.0
-GLY 32 -180.0 180.0
-TRP 33 -180.0 180.0
-VAL 34 -180.0 180.0
-THR 35 -180.0 180.0
-THR 36 -180.0 180.0
-ILE 37 -180.0 180.0
-VAL 38 -180.0 180.0
-SER 39 -180.0 180.0
-ILE 40 -180.0 180.0
-LEU 41 -180.0 180.0
-THR 42 -180.0 180.0
-ALA 43 -180.0 180.0
-VAL 44 -180.0 180.0
-GLY 45 -180.0 180.0
-SER 46 -180.0 180.0
-GLY 47 -180.0 180.0
-GLY 48 -180.0 180.0
-LEU 49 -180.0 180.0
-SER 50 -180.0 180.0
-LEU 51 -180.0 180.0
-LEU 52 -180.0 180.0
-ALA 53 -180.0 180.0
-ALA 54 -180.0 180.0
-ALA 55 -180.0 180.0
-GLY 56 -180.0 180.0
-ARG 57 -180.0 180.0
-GLU 58 -180.0 180.0
-SER 59 -180.0 180.0
-ILE 60 -180.0 180.0
-LYS 61 -180.0 180.0
-ALA 62 -180.0 180.0
-TYR 63 -180.0 180.0
-LEU 64 -180.0 180.0
-LYS 65 -180.0 180.0
-LYS 66 -180.0 180.0
-GLU 67 -180.0 180.0
-ILE 68 -180.0 180.0
-LYS 69 -180.0 180.0
-LYS 70 -180.0 180.0
-LYS 71 -180.0 180.0
-D 72 -180.0 180.0
- NZ_START= 2 NZ_END= 71
- IZ_SC= 0
-Initial geometry will be read in.
-
-Geometry of the virtual chain.
- Res Theta Phi Dsc Alpha Omega
-D 1 0.000 0.000 0.000 0.000 0.000
-GLY 2 0.000 0.000 0.000 0.000 0.000
-LYS 3 94.503 0.000 2.541 139.482 -79.979
-ARG 4 93.676 61.035 3.020 138.624 -103.445
-ALA 5 92.878 47.272 0.743 129.460 -76.256
-VAL 6 92.555 37.856 1.410 142.146 -73.075
-ILE 7 93.043 39.693 1.776 140.665 -91.295
-ALA 8 89.028 41.375 0.743 129.377 -76.245
-TRP 9 91.964 44.430 2.605 119.176 -40.034
-MET 10 92.175 36.069 2.142 138.140 -92.063
-ALA 11 92.214 37.323 0.743 129.382 -76.261
-LYS 12 92.213 42.898 2.541 137.725 -100.301
-GLU 13 93.193 44.217 2.254 129.536 -91.418
-PHE 14 94.381 38.066 2.299 157.437 171.387
-GLY 15 128.733 13.739 0.000 0.000 0.000
-ILE 16 95.441 -147.744 1.776 136.193 -85.989
-PRO 17 93.108 67.584 1.345 100.533 -110.144
-ALA 18 92.296 73.950 0.743 129.447 -76.318
-ALA 19 92.376 54.631 0.743 129.468 -76.245
-VAL 20 92.552 33.786 1.410 142.411 -73.887
-ALA 21 93.230 38.797 0.743 129.539 -76.334
-GLY 22 92.778 114.631 0.000 0.000 0.000
-THR 23 92.058 52.610 1.393 141.673 -73.976
-VAL 24 93.504 35.781 1.410 142.200 -73.437
-LEU 25 93.874 39.892 1.939 149.670 -123.824
-ASN 26 93.743 36.399 1.684 142.118 -131.773
-VAL 27 91.750 37.751 1.410 141.406 -73.091
-VAL 28 93.137 35.530 1.410 142.173 -74.873
-GLU 29 93.789 40.226 2.254 132.969 -91.765
-ALA 30 92.999 46.249 0.743 129.472 -76.294
-GLY 31 92.586 59.680 0.000 0.000 0.000
-GLY 32 126.710 67.487 0.000 0.000 0.000
-TRP 33 96.356 -110.713 2.605 157.978 149.235
-VAL 34 122.683 61.127 1.410 143.008 -73.858
-THR 35 94.121 149.699 1.393 141.860 -74.402
-THR 36 94.012 50.586 1.393 141.984 -73.890
-ILE 37 93.216 30.897 1.776 136.743 -82.986
-VAL 38 89.805 43.582 1.410 142.276 -74.606
-SER 39 93.043 44.328 1.150 115.610 -76.485
-ILE 40 92.451 41.937 1.776 141.762 -86.615
-LEU 41 93.413 30.659 1.939 143.028 -47.625
-THR 42 91.228 41.330 1.393 141.559 -74.375
-ALA 43 93.687 38.060 0.743 129.690 -76.333
-VAL 44 92.817 41.511 1.410 142.906 -74.038
-GLY 45 94.462 65.469 0.000 0.000 0.000
-SER 46 148.950 -173.110 1.150 116.670 -76.676
-GLY 47 96.350 -0.016 0.000 0.000 0.000
-GLY 48 96.597 25.688 0.000 0.000 0.000
-LEU 49 95.097 39.427 1.939 146.042 -41.484
-SER 50 94.235 42.622 1.150 116.177 -76.084
-LEU 51 94.767 33.002 1.939 144.944 -39.491
-LEU 52 93.226 33.207 1.939 144.859 -43.563
-ALA 53 92.952 41.841 0.743 129.419 -76.190
-ALA 54 92.717 35.256 0.743 129.353 -76.202
-ALA 55 92.769 40.465 0.743 129.601 -76.431
-GLY 56 92.956 39.443 0.000 0.000 0.000
-ARG 57 140.321 160.372 3.020 134.667 160.327
-GLU 58 93.403 31.093 2.254 132.474 -90.958
-SER 59 93.320 40.600 1.150 115.852 -75.846
-ILE 60 92.063 36.329 1.776 141.637 -87.644
-LYS 61 89.586 45.768 2.541 137.652 -111.771
-ALA 62 92.263 42.608 0.743 129.354 -76.156
-TYR 63 92.412 36.284 2.484 136.713 -133.058
-LEU 64 91.558 42.842 1.939 146.289 -41.196
-LYS 65 92.539 39.308 2.541 139.670 -89.062
-LYS 66 93.151 37.228 2.541 136.729 -92.908
-GLU 67 92.767 41.808 2.254 128.959 -103.049
-ILE 68 93.053 43.210 1.776 139.465 -83.158
-LYS 69 90.279 49.968 2.541 136.224 -92.532
-LYS 70 93.323 45.571 2.541 136.643 -90.398
-LYS 71 94.080 50.278 2.541 139.051 -99.302
-D 72 94.195 61.768 0.000 0.000 0.000
-Energy evaluation or minimization calculation.
-
-Conformations will be energy-minimized.
-********************************************************************************
-
-
-Virtual-chain energies:
-
-EVDW= -2.712994E+02 WEIGHT= 1.000000D+00 (SC-SC)
-EVDW2= 3.502567E+02 WEIGHT= 7.236400D-01 (SC-p)
-EES= -1.616312E+02 WEIGHT= 1.108900D+00 (p-p)
-EBE= -1.625655E+02 WEIGHT= 6.870200D-01 (bending)
-ESC= -7.044889E+01 WEIGHT= 1.798880D+00 (SC local)
-ETORS= 5.546227E+01 WEIGHT= 3.056200D-01 (torsional)
-ETORSD= -9.728097E+00 WEIGHT= 0.000000D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -8.907367E+01 WEIGHT= 1.096160D+00 (multi-body)
-ECORR5= 1.877289E+02 WEIGHT= 1.745200D-01 (multi-body)
-ECORR6= -1.493505E+02 WEIGHT= 3.687800D-01 (multi-body)
-EELLO= -2.092072E+01 WEIGHT= 1.950800D-01 (electrostatic-local)
-ETURN3= 5.277075E+01 WEIGHT= 0.000000D+00 (turns, 3rd order)
-ETURN4= -3.450548E+01 WEIGHT= 5.558800D-01 (turns, 4th order)
-ETURN6= -7.187023E+00 WEIGHT= 1.153900D-01 (turns, 6th order)
-EDIHC= 0.000000E+00 (dihedral angle constraints)
-ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
-ETOT= -5.625825E+02 (total)
-PP contact map:
- 1 GLY 2 ARG 4
- 2 GLY 2 ALA 5
- 3 GLY 2 VAL 6
- 4 LYS 3 ALA 5
- 5 LYS 3 VAL 6
- 6 LYS 3 ILE 7
- 7 ARG 4 VAL 6
- 8 ARG 4 ILE 7
- 9 ARG 4 ALA 8
- 10 ALA 5 ILE 7
- 11 ALA 5 ALA 8
- 12 ALA 5 TRP 9
- 13 VAL 6 ALA 8
- 14 VAL 6 TRP 9
- 15 VAL 6 MET 10
- 16 ILE 7 TRP 9
- 17 ILE 7 MET 10
- 18 ILE 7 ALA 11
- 19 ALA 8 MET 10
- 20 ALA 8 ALA 11
- 21 ALA 8 LYS 12
- 22 TRP 9 ALA 11
- 23 TRP 9 LYS 12
- 24 TRP 9 GLU 13
- 25 MET 10 LYS 12
- 26 MET 10 GLU 13
- 27 MET 10 PHE 14
- 28 MET 10 ILE 16
- 29 MET 10 PRO 17
- 30 ALA 11 GLU 13
- 31 ALA 11 PHE 14
- 32 LYS 12 PHE 14
- 33 PHE 14 ILE 16
- 34 GLY 15 PRO 17
- 35 GLY 15 ALA 18
- 36 ILE 16 ALA 18
- 37 ILE 16 ALA 19
- 38 ILE 16 VAL 20
- 39 PRO 17 ALA 19
- 40 PRO 17 VAL 20
- 41 ALA 18 VAL 20
- 42 ALA 19 ALA 21
- 43 VAL 20 GLY 22
- 44 VAL 20 THR 23
- 45 VAL 20 VAL 24
- 46 ALA 21 THR 23
- 47 ALA 21 VAL 24
- 48 ALA 21 LEU 25
- 49 GLY 22 VAL 24
- 50 GLY 22 LEU 25
- 51 GLY 22 ASN 26
- 52 THR 23 LEU 25
- 53 THR 23 ASN 26
- 54 THR 23 VAL 27
- 55 THR 23 ALA 53
- 56 VAL 24 ASN 26
- 57 VAL 24 VAL 27
- 58 VAL 24 VAL 28
- 59 LEU 25 VAL 27
- 60 LEU 25 VAL 28
- 61 LEU 25 GLU 29
- 62 ASN 26 VAL 28
- 63 ASN 26 GLU 29
- 64 VAL 27 GLU 29
- 65 VAL 27 ALA 30
- 66 VAL 28 ALA 30
- 67 GLU 29 GLY 31
- 68 ALA 30 GLY 32
- 69 GLY 31 TRP 33
- 70 TRP 33 THR 35
- 71 TRP 33 THR 36
- 72 TRP 33 ILE 37
- 73 VAL 34 THR 36
- 74 VAL 34 ILE 37
- 75 VAL 34 VAL 38
- 76 THR 35 ILE 37
- 77 THR 35 VAL 38
- 78 THR 35 SER 39
- 79 THR 36 VAL 38
- 80 THR 36 SER 39
- 81 THR 36 ILE 40
- 82 ILE 37 SER 39
- 83 ILE 37 ILE 40
- 84 ILE 37 LEU 41
- 85 VAL 38 ILE 40
- 86 VAL 38 LEU 41
- 87 VAL 38 THR 42
- 88 SER 39 LEU 41
- 89 SER 39 THR 42
- 90 SER 39 ALA 43
- 91 ILE 40 THR 42
- 92 ILE 40 ALA 43
- 93 ILE 40 VAL 44
- 94 LEU 41 ALA 43
- 95 LEU 41 VAL 44
- 96 THR 42 VAL 44
- 97 VAL 44 SER 46
- 98 VAL 44 GLY 47
- 99 VAL 44 GLY 48
-100 GLY 45 GLY 47
-101 GLY 45 GLY 48
-102 GLY 45 LEU 49
-103 SER 46 GLY 48
-104 SER 46 LEU 49
-105 SER 46 SER 50
-106 GLY 47 LEU 49
-107 GLY 47 SER 50
-108 GLY 47 LEU 51
-109 GLY 48 SER 50
-110 GLY 48 LEU 51
-111 GLY 48 LEU 52
-112 LEU 49 LEU 51
-113 LEU 49 LEU 52
-114 LEU 49 ALA 53
-115 SER 50 LEU 52
-116 SER 50 ALA 53
-117 SER 50 ALA 54
-118 LEU 51 ALA 53
-119 LEU 51 ALA 54
-120 LEU 51 ALA 55
-121 LEU 52 ALA 54
-122 LEU 52 ALA 55
-123 ALA 53 ALA 55
-124 ALA 55 ARG 57
-125 ALA 55 GLU 58
-126 ALA 55 SER 59
-127 GLY 56 GLU 58
-128 GLY 56 SER 59
-129 GLY 56 ILE 60
-130 ARG 57 SER 59
-131 ARG 57 ILE 60
-132 ARG 57 LYS 61
-133 GLU 58 ILE 60
-134 GLU 58 LYS 61
-135 GLU 58 ALA 62
-136 SER 59 LYS 61
-137 SER 59 ALA 62
-138 SER 59 TYR 63
-139 ILE 60 ALA 62
-140 ILE 60 TYR 63
-141 ILE 60 LEU 64
-142 LYS 61 TYR 63
-143 LYS 61 LEU 64
-144 LYS 61 LYS 65
-145 ALA 62 LEU 64
-146 ALA 62 LYS 65
-147 ALA 62 LYS 66
-148 TYR 63 LYS 65
-149 TYR 63 LYS 66
-150 TYR 63 GLU 67
-151 LEU 64 LYS 66
-152 LEU 64 GLU 67
-153 LEU 64 ILE 68
-154 LYS 65 GLU 67
-155 LYS 65 ILE 68
-156 LYS 65 LYS 69
-157 LYS 66 ILE 68
-158 LYS 66 LYS 69
-159 LYS 66 LYS 70
-160 GLU 67 LYS 69
-161 GLU 67 LYS 70
-162 ILE 68 LYS 70
- Hairpins:
-Constants of electrostatic interaction energy expression.
- 1 1 0.2149E+08 -0.5117E+04 -0.1306E+04 0.3727E+01
- 1 2 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00
- 2 1 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00
- 2 2 0.3800E+08 -0.9344E+04 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -115.223074360351
- VDW energy between peptide-group centers: -45.6776217326464
-
- Electrostatic contacts before pruning:
- 1 GLY 2 ARG 4 -0.94978
- 2 GLY 2 ALA 5 -0.60564
- 3 LYS 3 ALA 5 -1.19104
- 4 LYS 3 VAL 6 -0.81620
- 5 ARG 4 VAL 6 -1.14432
- 6 ARG 4 ILE 7 -0.78863
- 7 ALA 5 ILE 7 -1.29800
- 8 ALA 5 ALA 8 -0.81708
- 9 VAL 6 ALA 8 -1.28422
- 10 VAL 6 TRP 9 -0.87779
- 11 ILE 7 TRP 9 -1.30294
- 12 ILE 7 MET 10 -1.01785
- 13 ALA 8 MET 10 -1.26053
- 14 ALA 8 ALA 11 -0.79749
- 15 TRP 9 ALA 11 -1.13598
- 16 TRP 9 LYS 12 -0.61088
- 17 MET 10 LYS 12 -1.06038
- 18 MET 10 GLU 13 -0.64757
- 19 ALA 11 GLU 13 -1.07770
- 20 ALA 11 PHE 14 -0.38427
- 21 PHE 14 ILE 16 -0.55985
- 22 ILE 16 ALA 18 -0.88099
- 23 ILE 16 ALA 19 -0.56656
- 24 PRO 17 ALA 19 -1.08749
- 25 PRO 17 VAL 20 -0.84702
- 26 ALA 18 VAL 20 -1.15314
- 27 VAL 20 GLY 22 -0.91444
- 28 VAL 20 THR 23 -0.56368
- 29 ALA 21 THR 23 -1.22637
- 30 ALA 21 VAL 24 -0.80439
- 31 GLY 22 VAL 24 -1.05327
- 32 GLY 22 LEU 25 -0.73847
- 33 THR 23 LEU 25 -1.10635
- 34 THR 23 ASN 26 -0.83789
- 35 THR 23 VAL 27 -0.33722
- 36 VAL 24 ASN 26 -1.18943
- 37 VAL 24 VAL 27 -0.97750
- 38 VAL 24 VAL 28 -0.30094
- 39 LEU 25 VAL 27 -1.27019
- 40 LEU 25 VAL 28 -0.83463
- 41 ASN 26 VAL 28 -1.06822
- 42 ASN 26 GLU 29 -0.54569
- 43 VAL 27 GLU 29 -0.95952
- 44 VAL 28 ALA 30 -0.75700
- 45 TRP 33 THR 35 -0.83048
- 46 TRP 33 THR 36 -0.59543
- 47 VAL 34 THR 36 -1.22677
- 48 VAL 34 ILE 37 -0.89503
- 49 THR 35 ILE 37 -1.19203
- 50 THR 35 VAL 38 -0.68953
- 51 THR 36 VAL 38 -1.18379
- 52 THR 36 SER 39 -0.64716
- 53 ILE 37 SER 39 -1.10325
- 54 ILE 37 ILE 40 -0.94411
- 55 ILE 37 LEU 41 -0.35930
- 56 VAL 38 ILE 40 -1.31113
- 57 VAL 38 LEU 41 -0.96600
- 58 VAL 38 THR 42 -0.30515
- 59 SER 39 LEU 41 -1.15850
- 60 SER 39 THR 42 -0.82128
- 61 ILE 40 THR 42 -1.21408
- 62 ILE 40 ALA 43 -0.73674
- 63 LEU 41 ALA 43 -1.06328
- 64 THR 42 VAL 44 -0.61825
- 65 VAL 44 GLY 48 -0.67892
- 66 GLY 45 GLY 47 -1.01182
- 67 GLY 45 GLY 48 -0.73108
- 68 SER 46 GLY 48 -0.87884
- 69 SER 46 LEU 49 -0.50575
- 70 GLY 47 LEU 49 -0.92070
- 71 GLY 47 SER 50 -0.67619
- 72 GLY 47 LEU 51 -0.38661
- 73 GLY 48 SER 50 -1.09669
- 74 GLY 48 LEU 51 -0.93816
- 75 GLY 48 LEU 52 -0.40932
- 76 LEU 49 LEU 51 -1.14410
- 77 LEU 49 LEU 52 -0.79307
- 78 SER 50 LEU 52 -1.07222
- 79 SER 50 ALA 53 -0.79970
- 80 LEU 51 ALA 53 -1.23140
- 81 LEU 51 ALA 54 -0.85967
- 82 LEU 52 ALA 54 -1.13414
- 83 LEU 52 ALA 55 -0.74670
- 84 ALA 53 ALA 55 -1.14297
- 85 GLY 56 GLU 58 -1.07073
- 86 GLY 56 SER 59 -0.79384
- 87 ARG 57 SER 59 -1.22524
- 88 ARG 57 ILE 60 -0.78259
- 89 GLU 58 ILE 60 -1.21355
- 90 GLU 58 LYS 61 -0.72596
- 91 SER 59 LYS 61 -1.28152
- 92 SER 59 ALA 62 -0.88897
- 93 ILE 60 ALA 62 -1.26670
- 94 ILE 60 TYR 63 -0.82790
- 95 LYS 61 TYR 63 -1.16054
- 96 LYS 61 LEU 64 -0.77272
- 97 ALA 62 LEU 64 -1.23289
- 98 ALA 62 LYS 65 -0.87512
- 99 TYR 63 LYS 65 -1.19005
-100 TYR 63 LYS 66 -0.75331
-101 LEU 64 LYS 66 -1.08529
-102 LEU 64 GLU 67 -0.61765
-103 LYS 65 GLU 67 -1.06165
-104 LYS 65 ILE 68 -0.49473
-105 LYS 66 ILE 68 -1.03167
-106 LYS 66 LYS 69 -0.50013
-107 GLU 67 LYS 69 -1.11677
-108 GLU 67 LYS 70 -0.42737
-109 ILE 68 LYS 70 -0.86176
-
- Electrostatic contacts after pruning:
- 1 GLY 2 ARG 4 -0.94978
- 2 GLY 2 ALA 5 -0.60564
- 3 LYS 3 ALA 5 -1.19104
- 4 LYS 3 VAL 6 -0.81620
- 5 ARG 4 VAL 6 -1.14432
- 6 ARG 4 ILE 7 -0.78863
- 7 ALA 5 ILE 7 -1.29800
- 8 ALA 5 ALA 8 -0.81708
- 9 VAL 6 ALA 8 -1.28422
- 10 VAL 6 TRP 9 -0.87779
- 11 ILE 7 TRP 9 -1.30294
- 12 ILE 7 MET 10 -1.01785
- 13 ALA 8 MET 10 -1.26053
- 14 ALA 8 ALA 11 -0.79749
- 15 TRP 9 ALA 11 -1.13598
- 16 TRP 9 LYS 12 -0.61088
- 17 MET 10 LYS 12 -1.06038
- 18 MET 10 GLU 13 -0.64757
- 19 ALA 11 GLU 13 -1.07770
- 20 ALA 11 PHE 14 -0.38427
- 21 PHE 14 ILE 16 -0.55985
- 22 ILE 16 ALA 18 -0.88099
- 23 ILE 16 ALA 19 -0.56656
- 24 PRO 17 ALA 19 -1.08749
- 25 PRO 17 VAL 20 -0.84702
- 26 ALA 18 VAL 20 -1.15314
- 27 VAL 20 GLY 22 -0.91444
- 28 VAL 20 THR 23 -0.56368
- 29 ALA 21 THR 23 -1.22637
- 30 ALA 21 VAL 24 -0.80439
- 31 GLY 22 VAL 24 -1.05327
- 32 GLY 22 LEU 25 -0.73847
- 33 THR 23 LEU 25 -1.10635
- 34 THR 23 ASN 26 -0.83789
- 35 THR 23 VAL 27 -0.33722
- 36 VAL 24 ASN 26 -1.18943
- 37 VAL 24 VAL 27 -0.97750
- 38 VAL 24 VAL 28 -0.30094
- 39 LEU 25 VAL 27 -1.27019
- 40 LEU 25 VAL 28 -0.83463
- 41 ASN 26 VAL 28 -1.06822
- 42 ASN 26 GLU 29 -0.54569
- 43 VAL 27 GLU 29 -0.95952
- 44 VAL 28 ALA 30 -0.75700
- 45 TRP 33 THR 35 -0.83048
- 46 TRP 33 THR 36 -0.59543
- 47 VAL 34 THR 36 -1.22677
- 48 VAL 34 ILE 37 -0.89503
- 49 THR 35 ILE 37 -1.19203
- 50 THR 35 VAL 38 -0.68953
- 51 THR 36 VAL 38 -1.18379
- 52 THR 36 SER 39 -0.64716
- 53 ILE 37 SER 39 -1.10325
- 54 ILE 37 ILE 40 -0.94411
- 55 ILE 37 LEU 41 -0.35930
- 56 VAL 38 ILE 40 -1.31113
- 57 VAL 38 LEU 41 -0.96600
- 58 VAL 38 THR 42 -0.30515
- 59 SER 39 LEU 41 -1.15850
- 60 SER 39 THR 42 -0.82128
- 61 ILE 40 THR 42 -1.21408
- 62 ILE 40 ALA 43 -0.73674
- 63 LEU 41 ALA 43 -1.06328
- 64 THR 42 VAL 44 -0.61825
- 65 VAL 44 GLY 48 -0.67892
- 66 GLY 45 GLY 47 -1.01182
- 67 GLY 45 GLY 48 -0.73108
- 68 SER 46 GLY 48 -0.87884
- 69 SER 46 LEU 49 -0.50575
- 70 GLY 47 LEU 49 -0.92070
- 71 GLY 47 SER 50 -0.67619
- 72 GLY 47 LEU 51 -0.38661
- 73 GLY 48 SER 50 -1.09669
- 74 GLY 48 LEU 51 -0.93816
- 75 GLY 48 LEU 52 -0.40932
- 76 LEU 49 LEU 51 -1.14410
- 77 LEU 49 LEU 52 -0.79307
- 78 SER 50 LEU 52 -1.07222
- 79 SER 50 ALA 53 -0.79970
- 80 LEU 51 ALA 53 -1.23140
- 81 LEU 51 ALA 54 -0.85967
- 82 LEU 52 ALA 54 -1.13414
- 83 LEU 52 ALA 55 -0.74670
- 84 ALA 53 ALA 55 -1.14297
- 85 GLY 56 GLU 58 -1.07073
- 86 GLY 56 SER 59 -0.79384
- 87 ARG 57 SER 59 -1.22524
- 88 ARG 57 ILE 60 -0.78259
- 89 GLU 58 ILE 60 -1.21355
- 90 GLU 58 LYS 61 -0.72596
- 91 SER 59 LYS 61 -1.28152
- 92 SER 59 ALA 62 -0.88897
- 93 ILE 60 ALA 62 -1.26670
- 94 ILE 60 TYR 63 -0.82790
- 95 LYS 61 TYR 63 -1.16054
- 96 LYS 61 LEU 64 -0.77272
- 97 ALA 62 LEU 64 -1.23289
- 98 ALA 62 LYS 65 -0.87512
- 99 TYR 63 LYS 65 -1.19005
-100 TYR 63 LYS 66 -0.75331
-101 LEU 64 LYS 66 -1.08529
-102 LEU 64 GLU 67 -0.61765
-103 LYS 65 GLU 67 -1.06165
-104 LYS 65 ILE 68 -0.49473
-105 LYS 66 ILE 68 -1.03167
-106 LYS 66 LYS 69 -0.50013
-107 GLU 67 LYS 69 -1.11677
-108 GLU 67 LYS 70 -0.42737
-109 ILE 68 LYS 70 -0.86176
-Helix 1 1 14
-Helix 2 15 20
-Helix 3 21 30
-Helix 4 33 44
-Helix 5 45 55
-Helix 6 56 71
- UNRES seq:
- helix 2 15
- helix 16 21
- helix 22 31
- helix 34 45
- helix 46 56
- helix 57 72
-PP contact map:
- 1 GLY 2 ARG 4
- 2 GLY 2 ALA 5
- 3 GLY 2 VAL 6
- 4 LYS 3 ALA 5
- 5 LYS 3 VAL 6
- 6 LYS 3 ILE 7
- 7 ARG 4 VAL 6
- 8 ARG 4 ILE 7
- 9 ARG 4 ALA 8
- 10 ALA 5 ILE 7
- 11 ALA 5 ALA 8
- 12 ALA 5 TRP 9
- 13 VAL 6 ALA 8
- 14 VAL 6 TRP 9
- 15 VAL 6 MET 10
- 16 ILE 7 TRP 9
- 17 ILE 7 MET 10
- 18 ILE 7 ALA 11
- 19 ALA 8 MET 10
- 20 ALA 8 ALA 11
- 21 ALA 8 LYS 12
- 22 TRP 9 ALA 11
- 23 TRP 9 LYS 12
- 24 TRP 9 GLU 13
- 25 MET 10 LYS 12
- 26 MET 10 GLU 13
- 27 MET 10 PHE 14
- 28 MET 10 ILE 16
- 29 MET 10 PRO 17
- 30 ALA 11 GLU 13
- 31 ALA 11 PHE 14
- 32 LYS 12 PHE 14
- 33 PHE 14 ILE 16
- 34 PHE 14 PRO 17
- 35 GLY 15 PRO 17
- 36 GLY 15 ALA 18
- 37 ILE 16 ALA 18
- 38 ILE 16 ALA 19
- 39 ILE 16 VAL 20
- 40 PRO 17 ALA 19
- 41 PRO 17 VAL 20
- 42 ALA 18 VAL 20
- 43 ALA 19 ALA 21
- 44 VAL 20 GLY 22
- 45 VAL 20 THR 23
- 46 VAL 20 VAL 24
- 47 ALA 21 THR 23
- 48 ALA 21 VAL 24
- 49 ALA 21 LEU 25
- 50 GLY 22 VAL 24
- 51 GLY 22 LEU 25
- 52 GLY 22 ASN 26
- 53 THR 23 LEU 25
- 54 THR 23 ASN 26
- 55 THR 23 VAL 27
- 56 THR 23 ALA 53
- 57 VAL 24 ASN 26
- 58 VAL 24 VAL 27
- 59 VAL 24 VAL 28
- 60 LEU 25 VAL 27
- 61 LEU 25 VAL 28
- 62 LEU 25 GLU 29
- 63 ASN 26 VAL 28
- 64 ASN 26 GLU 29
- 65 VAL 27 GLU 29
- 66 VAL 27 ALA 30
- 67 VAL 28 ALA 30
- 68 GLU 29 GLY 31
- 69 ALA 30 GLY 32
- 70 GLY 31 TRP 33
- 71 TRP 33 THR 35
- 72 TRP 33 THR 36
- 73 TRP 33 ILE 37
- 74 VAL 34 THR 36
- 75 VAL 34 ILE 37
- 76 VAL 34 VAL 38
- 77 THR 35 ILE 37
- 78 THR 35 VAL 38
- 79 THR 35 SER 39
- 80 THR 36 VAL 38
- 81 THR 36 SER 39
- 82 THR 36 ILE 40
- 83 ILE 37 SER 39
- 84 ILE 37 ILE 40
- 85 ILE 37 LEU 41
- 86 VAL 38 ILE 40
- 87 VAL 38 LEU 41
- 88 VAL 38 THR 42
- 89 SER 39 LEU 41
- 90 SER 39 THR 42
- 91 SER 39 ALA 43
- 92 ILE 40 THR 42
- 93 ILE 40 ALA 43
- 94 ILE 40 VAL 44
- 95 LEU 41 ALA 43
- 96 LEU 41 VAL 44
- 97 THR 42 VAL 44
- 98 VAL 44 SER 46
- 99 VAL 44 GLY 47
-100 VAL 44 GLY 48
-101 GLY 45 GLY 47
-102 GLY 45 GLY 48
-103 GLY 45 LEU 49
-104 SER 46 GLY 48
-105 SER 46 LEU 49
-106 SER 46 SER 50
-107 GLY 47 LEU 49
-108 GLY 47 SER 50
-109 GLY 47 LEU 51
-110 GLY 48 SER 50
-111 GLY 48 LEU 51
-112 GLY 48 LEU 52
-113 LEU 49 LEU 51
-114 LEU 49 LEU 52
-115 LEU 49 ALA 53
-116 SER 50 LEU 52
-117 SER 50 ALA 53
-118 SER 50 ALA 54
-119 LEU 51 ALA 53
-120 LEU 51 ALA 54
-121 LEU 51 ALA 55
-122 LEU 52 ALA 54
-123 LEU 52 ALA 55
-124 ALA 53 ALA 55
-125 ALA 55 ARG 57
-126 ALA 55 GLU 58
-127 ALA 55 SER 59
-128 GLY 56 GLU 58
-129 GLY 56 SER 59
-130 GLY 56 ILE 60
-131 ARG 57 SER 59
-132 ARG 57 ILE 60
-133 ARG 57 LYS 61
-134 GLU 58 ILE 60
-135 GLU 58 LYS 61
-136 GLU 58 ALA 62
-137 SER 59 LYS 61
-138 SER 59 ALA 62
-139 SER 59 TYR 63
-140 ILE 60 ALA 62
-141 ILE 60 TYR 63
-142 ILE 60 LEU 64
-143 LYS 61 TYR 63
-144 LYS 61 LEU 64
-145 LYS 61 LYS 65
-146 ALA 62 LEU 64
-147 ALA 62 LYS 65
-148 ALA 62 LYS 66
-149 TYR 63 LYS 65
-150 TYR 63 LYS 66
-151 TYR 63 GLU 67
-152 LEU 64 LYS 66
-153 LEU 64 GLU 67
-154 LEU 64 ILE 68
-155 LYS 65 GLU 67
-156 LYS 65 ILE 68
-157 LYS 65 LYS 69
-158 LYS 66 ILE 68
-159 LYS 66 LYS 69
-160 LYS 66 LYS 70
-161 GLU 67 LYS 69
-162 GLU 67 LYS 70
-163 ILE 68 LYS 70
- Hairpins:
-Constants of electrostatic interaction energy expression.
- 1 1 0.2149E+08 -0.5117E+04 -0.1306E+04 0.3727E+01
- 1 2 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00
- 2 1 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00
- 2 2 0.3800E+08 -0.9344E+04 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -114.963680098265
- VDW energy between peptide-group centers: -45.6890298948044
-
- Electrostatic contacts before pruning:
- 1 GLY 2 ARG 4 -0.95303
- 2 GLY 2 ALA 5 -0.60673
- 3 LYS 3 ALA 5 -1.18771
- 4 LYS 3 VAL 6 -0.81562
- 5 ARG 4 VAL 6 -1.14695
- 6 ARG 4 ILE 7 -0.78971
- 7 ALA 5 ILE 7 -1.29739
- 8 ALA 5 ALA 8 -0.82111
- 9 VAL 6 ALA 8 -1.29100
- 10 VAL 6 TRP 9 -0.87988
- 11 ILE 7 TRP 9 -1.30082
- 12 ILE 7 MET 10 -1.01070
- 13 ALA 8 MET 10 -1.25950
- 14 ALA 8 ALA 11 -0.80037
- 15 TRP 9 ALA 11 -1.13866
- 16 TRP 9 LYS 12 -0.61591
- 17 MET 10 LYS 12 -1.06021
- 18 MET 10 GLU 13 -0.64428
- 19 ALA 11 GLU 13 -1.07459
- 20 ALA 11 PHE 14 -0.38593
- 21 PHE 14 ILE 16 -0.56379
- 22 ILE 16 ALA 18 -0.80280
- 23 ILE 16 ALA 19 -0.53370
- 24 PRO 17 ALA 19 -1.12501
- 25 PRO 17 VAL 20 -0.81486
- 26 ALA 18 VAL 20 -1.07718
- 27 VAL 20 GLY 22 -0.91280
- 28 VAL 20 THR 23 -0.56534
- 29 ALA 21 THR 23 -1.22649
- 30 ALA 21 VAL 24 -0.80764
- 31 GLY 22 VAL 24 -1.05143
- 32 GLY 22 LEU 25 -0.73681
- 33 THR 23 LEU 25 -1.10748
- 34 THR 23 ASN 26 -0.84142
- 35 THR 23 VAL 27 -0.33515
- 36 VAL 24 ASN 26 -1.19836
- 37 VAL 24 VAL 27 -0.98685
- 38 VAL 24 VAL 28 -0.30007
- 39 LEU 25 VAL 27 -1.27691
- 40 LEU 25 VAL 28 -0.83719
- 41 ASN 26 VAL 28 -1.06933
- 42 ASN 26 GLU 29 -0.54488
- 43 VAL 27 GLU 29 -0.95846
- 44 VAL 28 ALA 30 -0.75601
- 45 TRP 33 THR 35 -0.82944
- 46 TRP 33 THR 36 -0.59483
- 47 VAL 34 THR 36 -1.22743
- 48 VAL 34 ILE 37 -0.89320
- 49 THR 35 ILE 37 -1.18869
- 50 THR 35 VAL 38 -0.68516
- 51 THR 36 VAL 38 -1.18120
- 52 THR 36 SER 39 -0.64739
- 53 ILE 37 SER 39 -1.10449
- 54 ILE 37 ILE 40 -0.94510
- 55 ILE 37 LEU 41 -0.35894
- 56 VAL 38 ILE 40 -1.30888
- 57 VAL 38 LEU 41 -0.96008
- 58 VAL 38 THR 42 -0.30681
- 59 SER 39 LEU 41 -1.15312
- 60 SER 39 THR 42 -0.82170
- 61 ILE 40 THR 42 -1.21442
- 62 ILE 40 ALA 43 -0.73696
- 63 LEU 41 ALA 43 -1.05873
- 64 THR 42 VAL 44 -0.61381
- 65 VAL 44 GLY 48 -0.68107
- 66 GLY 45 GLY 47 -1.00931
- 67 GLY 45 GLY 48 -0.71706
- 68 SER 46 GLY 48 -0.85786
- 69 SER 46 LEU 49 -0.48994
- 70 GLY 47 LEU 49 -0.91802
- 71 GLY 47 SER 50 -0.67413
- 72 GLY 47 LEU 51 -0.38381
- 73 GLY 48 SER 50 -1.09533
- 74 GLY 48 LEU 51 -0.93850
- 75 GLY 48 LEU 52 -0.40482
- 76 LEU 49 LEU 51 -1.15142
- 77 LEU 49 LEU 52 -0.80026
- 78 SER 50 LEU 52 -1.07885
- 79 SER 50 ALA 53 -0.79578
- 80 LEU 51 ALA 53 -1.22548
- 81 LEU 51 ALA 54 -0.86149
- 82 LEU 52 ALA 54 -1.14060
- 83 LEU 52 ALA 55 -0.74809
- 84 ALA 53 ALA 55 -1.13452
- 85 GLY 56 GLU 58 -1.06992
- 86 GLY 56 SER 59 -0.79425
- 87 ARG 57 SER 59 -1.22549
- 88 ARG 57 ILE 60 -0.78159
- 89 GLU 58 ILE 60 -1.21234
- 90 GLU 58 LYS 61 -0.72424
- 91 SER 59 LYS 61 -1.28128
- 92 SER 59 ALA 62 -0.88888
- 93 ILE 60 ALA 62 -1.26668
- 94 ILE 60 TYR 63 -0.82814
- 95 LYS 61 TYR 63 -1.15975
- 96 LYS 61 LEU 64 -0.77278
- 97 ALA 62 LEU 64 -1.23265
- 98 ALA 62 LYS 65 -0.87535
- 99 TYR 63 LYS 65 -1.18975
-100 TYR 63 LYS 66 -0.75285
-101 LEU 64 LYS 66 -1.08493
-102 LEU 64 GLU 67 -0.61762
-103 LYS 65 GLU 67 -1.06184
-104 LYS 65 ILE 68 -0.49474
-105 LYS 66 ILE 68 -1.03161
-106 LYS 66 LYS 69 -0.50004
-107 GLU 67 LYS 69 -1.11686
-108 GLU 67 LYS 70 -0.42767
-109 ILE 68 LYS 70 -0.86216
-
- Electrostatic contacts after pruning:
- 1 GLY 2 ARG 4 -0.95303
- 2 GLY 2 ALA 5 -0.60673
- 3 LYS 3 ALA 5 -1.18771
- 4 LYS 3 VAL 6 -0.81562
- 5 ARG 4 VAL 6 -1.14695
- 6 ARG 4 ILE 7 -0.78971
- 7 ALA 5 ILE 7 -1.29739
- 8 ALA 5 ALA 8 -0.82111
- 9 VAL 6 ALA 8 -1.29100
- 10 VAL 6 TRP 9 -0.87988
- 11 ILE 7 TRP 9 -1.30082
- 12 ILE 7 MET 10 -1.01070
- 13 ALA 8 MET 10 -1.25950
- 14 ALA 8 ALA 11 -0.80037
- 15 TRP 9 ALA 11 -1.13866
- 16 TRP 9 LYS 12 -0.61591
- 17 MET 10 LYS 12 -1.06021
- 18 MET 10 GLU 13 -0.64428
- 19 ALA 11 GLU 13 -1.07459
- 20 ALA 11 PHE 14 -0.38593
- 21 PHE 14 ILE 16 -0.56379
- 22 ILE 16 ALA 18 -0.80280
- 23 ILE 16 ALA 19 -0.53370
- 24 PRO 17 ALA 19 -1.12501
- 25 PRO 17 VAL 20 -0.81486
- 26 ALA 18 VAL 20 -1.07718
- 27 VAL 20 GLY 22 -0.91280
- 28 VAL 20 THR 23 -0.56534
- 29 ALA 21 THR 23 -1.22649
- 30 ALA 21 VAL 24 -0.80764
- 31 GLY 22 VAL 24 -1.05143
- 32 GLY 22 LEU 25 -0.73681
- 33 THR 23 LEU 25 -1.10748
- 34 THR 23 ASN 26 -0.84142
- 35 THR 23 VAL 27 -0.33515
- 36 VAL 24 ASN 26 -1.19836
- 37 VAL 24 VAL 27 -0.98685
- 38 VAL 24 VAL 28 -0.30007
- 39 LEU 25 VAL 27 -1.27691
- 40 LEU 25 VAL 28 -0.83719
- 41 ASN 26 VAL 28 -1.06933
- 42 ASN 26 GLU 29 -0.54488
- 43 VAL 27 GLU 29 -0.95846
- 44 VAL 28 ALA 30 -0.75601
- 45 TRP 33 THR 35 -0.82944
- 46 TRP 33 THR 36 -0.59483
- 47 VAL 34 THR 36 -1.22743
- 48 VAL 34 ILE 37 -0.89320
- 49 THR 35 ILE 37 -1.18869
- 50 THR 35 VAL 38 -0.68516
- 51 THR 36 VAL 38 -1.18120
- 52 THR 36 SER 39 -0.64739
- 53 ILE 37 SER 39 -1.10449
- 54 ILE 37 ILE 40 -0.94510
- 55 ILE 37 LEU 41 -0.35894
- 56 VAL 38 ILE 40 -1.30888
- 57 VAL 38 LEU 41 -0.96008
- 58 VAL 38 THR 42 -0.30681
- 59 SER 39 LEU 41 -1.15312
- 60 SER 39 THR 42 -0.82170
- 61 ILE 40 THR 42 -1.21442
- 62 ILE 40 ALA 43 -0.73696
- 63 LEU 41 ALA 43 -1.05873
- 64 THR 42 VAL 44 -0.61381
- 65 VAL 44 GLY 48 -0.68107
- 66 GLY 45 GLY 47 -1.00931
- 67 GLY 45 GLY 48 -0.71706
- 68 SER 46 GLY 48 -0.85786
- 69 SER 46 LEU 49 -0.48994
- 70 GLY 47 LEU 49 -0.91802
- 71 GLY 47 SER 50 -0.67413
- 72 GLY 47 LEU 51 -0.38381
- 73 GLY 48 SER 50 -1.09533
- 74 GLY 48 LEU 51 -0.93850
- 75 GLY 48 LEU 52 -0.40482
- 76 LEU 49 LEU 51 -1.15142
- 77 LEU 49 LEU 52 -0.80026
- 78 SER 50 LEU 52 -1.07885
- 79 SER 50 ALA 53 -0.79578
- 80 LEU 51 ALA 53 -1.22548
- 81 LEU 51 ALA 54 -0.86149
- 82 LEU 52 ALA 54 -1.14060
- 83 LEU 52 ALA 55 -0.74809
- 84 ALA 53 ALA 55 -1.13452
- 85 GLY 56 GLU 58 -1.06992
- 86 GLY 56 SER 59 -0.79425
- 87 ARG 57 SER 59 -1.22549
- 88 ARG 57 ILE 60 -0.78159
- 89 GLU 58 ILE 60 -1.21234
- 90 GLU 58 LYS 61 -0.72424
- 91 SER 59 LYS 61 -1.28128
- 92 SER 59 ALA 62 -0.88888
- 93 ILE 60 ALA 62 -1.26668
- 94 ILE 60 TYR 63 -0.82814
- 95 LYS 61 TYR 63 -1.15975
- 96 LYS 61 LEU 64 -0.77278
- 97 ALA 62 LEU 64 -1.23265
- 98 ALA 62 LYS 65 -0.87535
- 99 TYR 63 LYS 65 -1.18975
-100 TYR 63 LYS 66 -0.75285
-101 LEU 64 LYS 66 -1.08493
-102 LEU 64 GLU 67 -0.61762
-103 LYS 65 GLU 67 -1.06184
-104 LYS 65 ILE 68 -0.49474
-105 LYS 66 ILE 68 -1.03161
-106 LYS 66 LYS 69 -0.50004
-107 GLU 67 LYS 69 -1.11686
-108 GLU 67 LYS 70 -0.42767
-109 ILE 68 LYS 70 -0.86216
-Helix 1 1 14
-Helix 2 15 20
-Helix 3 21 30
-Helix 4 33 44
-Helix 5 45 55
-Helix 6 56 71
- UNRES seq:
- helix 2 15
- helix 16 21
- helix 22 31
- helix 34 45
- helix 46 56
- helix 57 72
-
-Virtual-chain energies:
-
-EVDW= -2.712517E+02 WEIGHT= 1.000000D+00 (SC-SC)
-EVDW2= 3.496912E+02 WEIGHT= 7.236400D-01 (SC-p)
-EES= -1.613958E+02 WEIGHT= 1.108900D+00 (p-p)
-EBE= -1.625695E+02 WEIGHT= 6.870200D-01 (bending)
-ESC= -7.049455E+01 WEIGHT= 1.798880D+00 (SC local)
-ETORS= 5.540373E+01 WEIGHT= 3.056200D-01 (torsional)
-ETORSD= -9.943373E+00 WEIGHT= 0.000000D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -8.891371E+01 WEIGHT= 1.096160D+00 (multi-body)
-ECORR5= 1.879222E+02 WEIGHT= 1.745200D-01 (multi-body)
-ECORR6= -1.496105E+02 WEIGHT= 3.687800D-01 (multi-body)
-EELLO= -2.094597E+01 WEIGHT= 1.950800D-01 (electrostatic-local)
-ETURN3= 5.273466E+01 WEIGHT= 0.000000D+00 (turns, 3rd order)
-ETURN4= -3.447906E+01 WEIGHT= 5.558800D-01 (turns, 4th order)
-ETURN6= -7.169264E+00 WEIGHT= 1.153900D-01 (turns, 6th order)
-EDIHC= 0.000000E+00 (dihedral angle constraints)
-ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
-ETOT= -5.626607E+02 (total)
-
-Geometry of the virtual chain.
- Res Theta Phi Dsc Alpha Omega
-D 1 0.000 0.000 0.000 0.000 0.000
-GLY 2 0.000 0.000 0.000 0.000 0.000
-LYS 3 94.503 0.000 2.541 139.486 -80.136
-ARG 4 93.681 61.051 3.020 138.613 -103.400
-ALA 5 92.880 47.085 0.743 129.461 -76.259
-VAL 6 92.563 37.989 1.410 142.152 -73.080
-ILE 7 93.033 39.571 1.776 140.626 -91.313
-ALA 8 88.997 41.496 0.743 129.377 -76.246
-TRP 9 91.955 44.259 2.605 119.023 -39.953
-MET 10 92.152 36.253 2.142 138.105 -92.103
-ALA 11 92.223 37.409 0.743 129.389 -76.263
-LYS 12 92.240 42.693 2.541 137.749 -100.247
-GLU 13 93.218 44.106 2.254 129.593 -91.119
-PHE 14 94.329 38.306 2.299 157.438 171.622
-GLY 15 128.558 13.824 0.000 0.000 0.000
-ILE 16 95.017 -148.059 1.776 136.259 -86.047
-PRO 17 92.927 68.271 1.345 100.521 -109.861
-ALA 18 92.429 71.908 0.743 129.466 -76.331
-ALA 19 92.561 58.176 0.743 129.495 -76.259
-VAL 20 92.673 30.674 1.410 142.454 -73.871
-ALA 21 93.196 42.327 0.743 129.525 -76.324
-GLY 22 92.741 112.715 0.000 0.000 0.000
-THR 23 92.112 52.661 1.393 141.667 -73.968
-VAL 24 93.549 35.506 1.410 142.270 -73.490
-LEU 25 93.872 39.885 1.939 149.799 -124.100
-ASN 26 93.689 36.490 1.684 142.079 -131.696
-VAL 27 91.632 37.767 1.410 141.386 -73.089
-VAL 28 93.121 35.582 1.410 142.163 -74.866
-GLU 29 93.780 40.230 2.254 132.892 -91.784
-ALA 30 93.004 46.314 0.743 129.477 -76.297
-GLY 31 92.589 59.723 0.000 0.000 0.000
-GLY 32 126.596 67.268 0.000 0.000 0.000
-TRP 33 96.358 -110.797 2.605 157.983 149.145
-VAL 34 122.722 61.411 1.410 143.005 -73.854
-THR 35 94.119 149.622 1.393 141.855 -74.404
-THR 36 94.011 50.652 1.393 141.975 -73.883
-ILE 37 93.219 30.850 1.776 136.771 -83.036
-VAL 38 89.834 43.650 1.410 142.253 -74.593
-SER 39 93.044 44.370 1.150 115.610 -76.485
-ILE 40 92.462 41.848 1.776 141.791 -86.649
-LEU 41 93.433 30.677 1.939 143.060 -47.534
-THR 42 91.290 41.385 1.393 141.570 -74.371
-ALA 43 93.718 37.804 0.743 129.696 -76.338
-VAL 44 92.844 41.603 1.410 142.912 -74.026
-GLY 45 94.450 65.750 0.000 0.000 0.000
-SER 46 149.122 -173.677 1.150 116.693 -76.694
-GLY 47 96.491 1.297 0.000 0.000 0.000
-GLY 48 96.761 24.700 0.000 0.000 0.000
-LEU 49 95.174 40.242 1.939 146.293 -41.149
-SER 50 94.302 42.436 1.150 116.160 -76.010
-LEU 51 94.680 33.146 1.939 144.902 -39.596
-LEU 52 93.139 33.308 1.939 144.864 -43.581
-ALA 53 92.924 41.785 0.743 129.397 -76.178
-ALA 54 92.722 35.613 0.743 129.362 -76.202
-ALA 55 92.807 40.046 0.743 129.599 -76.434
-GLY 56 92.982 39.697 0.000 0.000 0.000
-ARG 57 140.169 160.085 3.020 134.746 160.259
-GLU 58 93.427 31.180 2.254 132.472 -90.957
-SER 59 93.320 40.583 1.150 115.859 -75.861
-ILE 60 92.067 36.306 1.776 141.635 -87.618
-LYS 61 89.580 45.820 2.541 137.652 -111.759
-ALA 62 92.266 42.625 0.743 129.355 -76.155
-TYR 63 92.417 36.262 2.484 136.706 -133.052
-LEU 64 91.575 42.826 1.939 146.299 -41.198
-LYS 65 92.536 39.284 2.541 139.670 -89.051
-LYS 66 93.159 37.230 2.541 136.729 -92.898
-GLU 67 92.766 41.810 2.254 128.960 -103.082
-ILE 68 93.051 43.207 1.776 139.465 -83.160
-LYS 69 90.279 49.974 2.541 136.224 -92.533
-LYS 70 93.320 45.572 2.541 136.643 -90.401
-LYS 71 94.080 50.262 2.541 139.053 -99.323
-D 72 94.195 61.762 0.000 0.000 0.000
-SUMSL return code: 4
-# of energy evaluations: 387
-# of energy evaluations/sec: 20.313
-Processor 0 is finishing work.
- Total time 19.1210340000000 sec
projects / unres.git / blobdiff