+++ /dev/null
---------------------------------------------------------------------------------
- FILE ASSIGNMENT
---------------------------------------------------------------------------------
- Input file : IGD_3P7_iter81_1_i1.inp
- Output file : IGD_3P7_iter81_1_i1.out_GB000
-
- Sidechain potential file : ../../PARAM/sc_GB_opt.3P7_iter81_1r
- SCp potential file : ../../PARAM/scp.parm
- Electrostatic potential file : ../../PARAM/electr_631Gdp.parm
- Cumulant coefficient file : ../../PARAM/fourier_opt.parm.1igd_hc_iter3_3
- Torsional parameter file : ../../PARAM/torsion_631Gdp.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 1561
- compiled Tue Aug 26 17:31:07 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 = ${HOME}/UNRES/NEW/bin/unres_ifc6.exe
- LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpic...
- CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI
- 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: -540861. -540861
- MPI: node= 0 iseed(4)= 0 0 -8
- -16572
- ran_num 0.987806599567128
-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
-Weights of energy terms:
- Wsc: 1.000 Wscp: 2.851 Welec: 0.363 Wel_loc 1.721 Wstrain: 1.000
-
- Wtor: 3.000 Wtor_d: 2.899 Wang: 3.952 Wscloc: 0.152 Wcorr: 1.914
-
- Wcorr5: 0.000 Wcorr6: 0.000 Wturn3: 2.998 Wturn4: 0.592 Wturn6: 0.000
-
-
-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
-MET 2 -180.0 180.0
-THR 3 -180.0 180.0
-PRO 4 -180.0 180.0
-ALA 5 -180.0 180.0
-VAL 6 -180.0 180.0
-THR 7 -180.0 180.0
-THR 8 -180.0 180.0
-TYR 9 -180.0 180.0
-LYS 10 -180.0 180.0
-LEU 11 -180.0 180.0
-VAL 12 -180.0 180.0
-ILE 13 -180.0 180.0
-ASN 14 -180.0 180.0
-GLY 15 -180.0 180.0
-LYS 16 -180.0 180.0
-THR 17 -180.0 180.0
-LEU 18 -180.0 180.0
-LYS 19 -180.0 180.0
-GLY 20 -180.0 180.0
-GLU 21 -180.0 180.0
-THR 22 -180.0 180.0
-THR 23 -180.0 180.0
-THR 24 -180.0 180.0
-LYS 25 -180.0 180.0
-ALA 26 -180.0 180.0
-VAL 27 -180.0 180.0
-ASP 28 -180.0 180.0
-ALA 29 -180.0 180.0
-GLU 30 -180.0 180.0
-THR 31 -180.0 180.0
-ALA 32 -180.0 180.0
-GLU 33 -180.0 180.0
-LYS 34 -180.0 180.0
-ALA 35 -180.0 180.0
-PHE 36 -180.0 180.0
-LYS 37 -180.0 180.0
-GLN 38 -180.0 180.0
-TYR 39 -180.0 180.0
-ALA 40 -180.0 180.0
-ASN 41 -180.0 180.0
-ASP 42 -180.0 180.0
-ASN 43 -180.0 180.0
-GLY 44 -180.0 180.0
-VAL 45 -180.0 180.0
-ASP 46 -180.0 180.0
-GLY 47 -180.0 180.0
-VAL 48 -180.0 180.0
-TRP 49 -180.0 180.0
-THR 50 -180.0 180.0
-TYR 51 -180.0 180.0
-ASP 52 -180.0 180.0
-ASP 53 -180.0 180.0
-ALA 54 -180.0 180.0
-THR 55 -180.0 180.0
-LYS 56 -180.0 180.0
-THR 57 -180.0 180.0
-PHE 58 -180.0 180.0
-THR 59 -180.0 180.0
-VAL 60 -180.0 180.0
-THR 61 -180.0 180.0
-GLU 62 -180.0 180.0
-D 63 -180.0 180.0
- NZ_START= 2 NZ_END= 62
- 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
-MET 2 0.000 0.000 2.142 136.090 -75.802
-THR 3 91.569 0.000 1.393 132.930 -91.389
-PRO 4 123.944 60.832 1.345 102.429 -71.714
-ALA 5 116.872 -82.693 0.743 145.713 -94.223
-VAL 6 128.529 -130.037 1.410 144.292 -82.815
-THR 7 128.811 -123.702 1.393 130.639 -58.281
-THR 8 124.030 -160.424 1.393 146.763 -96.300
-TYR 9 128.202 -149.616 2.484 152.355 170.873
-LYS 10 125.658 -158.394 2.541 136.581 41.395
-LEU 11 116.666 -134.422 1.939 164.725 -15.646
-VAL 12 120.679 3.772 1.410 165.426 -78.992
-ILE 13 123.221 -143.296 1.776 166.378 -91.565
-ASN 14 125.949 -153.613 1.684 164.135 -35.489
-GLY 15 101.420 -164.111 0.000 159.910 150.443
-LYS 16 98.100 -64.491 2.541 113.157 73.908
-THR 17 93.788 -16.500 1.393 142.438 -88.201
-LEU 18 118.754 91.705 1.939 163.354 -168.442
-LYS 19 125.895 -140.887 2.541 147.570 -114.396
-GLY 20 131.022 -171.765 0.000 106.555 -124.739
-GLU 21 127.865 -95.352 2.254 143.983 16.399
-THR 22 124.854 -25.246 1.393 136.553 -28.848
-THR 23 127.685 -142.811 1.393 139.731 -105.830
-THR 24 124.752 -160.471 1.393 162.252 167.869
-LYS 25 130.466 -173.461 2.541 167.075 130.204
-ALA 26 119.326 -131.051 0.743 129.819 -77.161
-VAL 27 91.484 -110.707 1.410 144.054 -78.213
-ASP 28 91.889 41.867 1.709 139.155 -147.708
-ALA 29 91.300 42.766 0.743 127.354 -75.627
-GLU 30 91.234 52.494 2.254 109.339 -52.633
-THR 31 92.746 45.009 1.393 143.803 -75.076
-ALA 32 94.193 32.583 0.743 127.358 -76.880
-GLU 33 91.302 45.001 2.254 150.545 -134.111
-LYS 34 91.682 48.853 2.541 145.806 -138.061
-ALA 35 92.069 41.082 0.743 127.860 -75.790
-PHE 36 90.969 39.780 2.299 133.922 -97.100
-LYS 37 92.124 57.133 2.541 113.125 99.553
-GLN 38 91.657 48.352 2.240 124.063 -101.263
-TYR 39 91.933 51.930 2.484 119.257 -80.967
-ALA 40 93.260 54.934 0.743 126.117 -74.569
-ASN 41 91.455 110.775 1.684 131.423 -153.989
-ASP 42 94.800 50.671 1.709 158.364 -7.927
-ASN 43 91.744 115.313 1.684 159.051 -39.400
-GLY 44 91.713 -36.864 0.000 143.389 71.645
-VAL 45 93.446 -55.476 1.410 103.527 -66.623
-ASP 46 123.951 15.693 1.709 94.122 -67.926
-GLY 47 112.312 -99.075 0.000 0.000 0.000
-VAL 48 95.616 -73.258 1.410 174.259 -38.592
-TRP 49 128.261 40.978 2.605 157.688 63.643
-THR 50 126.190 -159.235 1.393 137.212 -96.557
-TYR 51 124.175 -162.985 2.484 155.769 -172.455
-ASP 52 132.922 -139.802 1.709 156.221 -4.338
-ASP 53 93.748 -159.122 1.709 148.441 -11.757
-ALA 54 108.193 2.196 0.743 130.197 -76.647
-THR 55 91.947 -67.545 1.393 112.724 -125.386
-LYS 56 94.883 -23.132 2.541 121.493 95.772
-THR 57 92.524 109.143 1.393 168.785 -50.540
-PHE 58 114.000 6.486 2.299 168.806 -178.332
-THR 59 126.697 -154.351 1.393 176.502 -68.430
-VAL 60 129.886 -171.889 1.410 163.817 -139.582
-THR 61 124.420 -125.729 1.393 148.139 101.323
-GLU 62 128.108 -157.169 2.254 138.362 -154.533
-D 63 118.564 -109.546 0.000 0.000 0.000
-Energy evaluation or minimization calculation.
-
-Conformations will be energy-minimized.
-********************************************************************************
-
-
-Virtual-chain energies:
-
-EVDW= -3.209295E+02 WEIGHT= 1.000000D+00 (SC-SC)
-EVDW2= 2.646978E+02 WEIGHT= 2.851110D+00 (SC-p)
-EES= -4.623885E+02 WEIGHT= 3.628100D-01 (p-p)
-EBE= -1.050159E+02 WEIGHT= 3.951520D+00 (bending)
-ESC= 1.161173E+02 WEIGHT= 1.524400D-01 (SC local)
-ETORS= 5.734012E+01 WEIGHT= 3.000080D+00 (torsional)
-ETORSD= -1.520492E+00 WEIGHT= 2.898630D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -3.490800E+02 WEIGHT= 1.914230D+00 (multi-body)
-ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-EELLO= -1.899026E+02 WEIGHT= 1.721280D+00 (electrostatic-local)
-ETURN3= 7.093160E+01 WEIGHT= 2.998270D+00 (turns, 3rd order)
-ETURN4= 1.230300E+00 WEIGHT= 5.917400D-01 (turns, 4th order)
-ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
-EDIHC= 0.000000E+00 (dihedral angle constraints)
-ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
-ETOT= -7.453547E+02 (total)
-PP contact map:
- 1 PRO 4 LYS 25
- 2 PRO 4 ALA 26
- 3 ALA 5 THR 24
- 4 ALA 5 LYS 25
- 5 VAL 6 THR 23
- 6 VAL 6 THR 24
- 7 VAL 6 LYS 25
- 8 THR 7 THR 22
- 9 THR 7 THR 23
- 10 THR 7 THR 24
- 11 THR 8 GLU 21
- 12 THR 8 THR 22
- 13 THR 8 THR 23
- 14 TYR 9 LEU 11
- 15 TYR 9 GLU 21
- 16 TYR 9 THR 22
- 17 TYR 9 THR 50
- 18 TYR 9 TYR 51
- 19 TYR 9 ASP 52
- 20 LYS 10 GLY 20
- 21 LYS 10 GLU 21
- 22 LYS 10 THR 50
- 23 LYS 10 TYR 51
- 24 LYS 10 ASP 52
- 25 LYS 10 ASP 53
- 26 LEU 11 LEU 18
- 27 LEU 11 LYS 19
- 28 LEU 11 GLY 20
- 29 LEU 11 GLU 21
- 30 LEU 11 TRP 49
- 31 LEU 11 THR 50
- 32 VAL 12 THR 17
- 33 VAL 12 LEU 18
- 34 VAL 12 LYS 19
- 35 VAL 12 VAL 48
- 36 VAL 12 TRP 49
- 37 VAL 12 THR 50
- 38 ILE 13 GLY 15
- 39 ILE 13 LYS 16
- 40 ILE 13 THR 17
- 41 ILE 13 LEU 18
- 42 ILE 13 GLY 47
- 43 ILE 13 VAL 48
- 44 ILE 13 TRP 49
- 45 ASN 14 LYS 16
- 46 ASN 14 THR 17
- 47 ASN 14 GLY 47
- 48 ASN 14 VAL 48
- 49 GLY 15 THR 17
- 50 THR 24 ALA 26
- 51 THR 24 VAL 27
- 52 THR 24 ASP 28
- 53 LYS 25 VAL 27
- 54 LYS 25 ASP 28
- 55 LYS 25 ALA 29
- 56 ALA 26 ASP 28
- 57 ALA 26 ALA 29
- 58 ALA 26 GLU 30
- 59 VAL 27 ALA 29
- 60 VAL 27 GLU 30
- 61 VAL 27 THR 31
- 62 ASP 28 GLU 30
- 63 ASP 28 THR 31
- 64 ASP 28 ALA 32
- 65 ALA 29 THR 31
- 66 ALA 29 ALA 32
- 67 ALA 29 GLU 33
- 68 GLU 30 ALA 32
- 69 GLU 30 GLU 33
- 70 GLU 30 LYS 34
- 71 THR 31 GLU 33
- 72 THR 31 LYS 34
- 73 THR 31 ALA 35
- 74 ALA 32 LYS 34
- 75 ALA 32 ALA 35
- 76 ALA 32 PHE 36
- 77 GLU 33 ALA 35
- 78 GLU 33 PHE 36
- 79 LYS 34 PHE 36
- 80 LYS 34 LYS 37
- 81 ALA 35 LYS 37
- 82 ALA 35 GLN 38
- 83 PHE 36 GLN 38
- 84 PHE 36 TYR 39
- 85 LYS 37 TYR 39
- 86 GLN 38 ALA 40
- 87 TYR 39 ASN 41
- 88 TYR 39 VAL 45
- 89 ALA 40 ASP 42
- 90 ALA 40 ASN 43
- 91 ALA 40 GLY 44
- 92 ALA 40 VAL 45
- 93 ASN 41 ASN 43
- 94 ASN 41 GLY 44
- 95 ASN 41 VAL 45
- 96 ASP 42 GLY 44
- 97 ASP 42 VAL 45
- 98 ASN 43 VAL 45
- 99 VAL 45 GLY 47
-100 ASP 46 VAL 48
-101 GLY 47 VAL 60
-102 GLY 47 THR 61
-103 VAL 48 THR 59
-104 VAL 48 VAL 60
-105 VAL 48 THR 61
-106 TRP 49 PHE 58
-107 TRP 49 THR 59
-108 TRP 49 VAL 60
-109 THR 50 THR 57
-110 THR 50 PHE 58
-111 THR 50 THR 59
-112 TYR 51 ASP 53
-113 TYR 51 ALA 54
-114 TYR 51 THR 55
-115 TYR 51 LYS 56
-116 TYR 51 THR 57
-117 TYR 51 PHE 58
-118 ASP 52 ALA 54
-119 ASP 52 THR 55
-120 ASP 52 LYS 56
-121 ASP 52 THR 57
-122 ASP 53 THR 55
-123 ASP 53 LYS 56
-124 ALA 54 LYS 56
-125 THR 55 THR 57
- Hairpins:
-
-PRO 4 ALA 5 VAL 6 THR 7 THR 8 TYR 9 LYS 10 LEU 11 VAL 12 ILE 13 ASN 14
-ALA 26 LYS 25 THR 24 THR 23 THR 22 GLU 21 GLY 20 LYS 19 LEU 18 THR 17 LYS 16
-
-TYR 39 ALA 40 ASN 41
-VAL 45 GLY 44 ASN 43
-
-GLY 47 VAL 48 TRP 49 THR 50 TYR 51 ASP 52 ASP 53
-THR 61 VAL 60 THR 59 PHE 58 THR 57 LYS 56 THR 55
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -68.6710000267208
- VDW energy between peptide-group centers: -123.539134770768
-
- Electrostatic contacts before pruning:
- 1 ALA 5 LYS 25 -1.08299
- 2 VAL 6 THR 24 -1.27695
- 3 VAL 6 LYS 25 -0.46767
- 4 THR 7 THR 23 -1.22410
- 5 THR 8 THR 22 -1.31712
- 6 TYR 9 GLU 21 -0.78150
- 7 TYR 9 TYR 51 -0.58831
- 8 LYS 10 GLY 20 -0.34518
- 9 LYS 10 GLU 21 -0.31878
- 10 LYS 10 TYR 51 -0.38730
- 11 LEU 11 LYS 19 -0.60757
- 12 LEU 11 GLY 20 -0.53282
- 13 LEU 11 THR 50 -1.02648
- 14 VAL 12 LEU 18 -1.16223
- 15 VAL 12 TRP 49 -1.55896
- 16 ILE 13 LYS 16 -0.30953
- 17 ILE 13 THR 17 -1.05268
- 18 ILE 13 VAL 48 -1.16376
- 19 ASN 14 LYS 16 -1.15963
- 20 ASN 14 GLY 47 -0.47149
- 21 THR 24 ASP 28 -0.54466
- 22 LYS 25 VAL 27 -1.21463
- 23 LYS 25 ASP 28 -0.73522
- 24 ALA 26 ASP 28 -1.20362
- 25 ALA 26 ALA 29 -0.51318
- 26 VAL 27 ALA 29 -1.01157
- 27 VAL 27 GLU 30 -0.46379
- 28 ASP 28 GLU 30 -1.11159
- 29 ASP 28 THR 31 -0.80169
- 30 ALA 29 THR 31 -1.21199
- 31 ALA 29 ALA 32 -0.74687
- 32 GLU 30 ALA 32 -1.03937
- 33 GLU 30 GLU 33 -0.50342
- 34 THR 31 GLU 33 -1.07336
- 35 THR 31 LYS 34 -0.60427
- 36 ALA 32 LYS 34 -1.21204
- 37 ALA 32 ALA 35 -0.83122
- 38 GLU 33 ALA 35 -1.28250
- 39 GLU 33 PHE 36 -0.47316
- 40 LYS 34 PHE 36 -0.88959
- 41 LYS 34 LYS 37 -0.33978
- 42 ALA 35 LYS 37 -1.04767
- 43 ALA 35 GLN 38 -0.40884
- 44 PHE 36 GLN 38 -0.97875
- 45 PHE 36 TYR 39 -0.30862
- 46 LYS 37 TYR 39 -0.85605
- 47 TYR 39 ASN 41 -0.89642
- 48 TYR 39 VAL 45 -0.35906
- 49 ALA 40 GLY 44 -0.71754
- 50 ASN 41 ASN 43 -1.32612
- 51 ASN 41 GLY 44 -0.51567
- 52 ASP 42 GLY 44 -0.84692
- 53 ASP 42 VAL 45 -0.44845
- 54 VAL 48 VAL 60 -0.97565
- 55 TRP 49 PHE 58 -0.32105
- 56 TRP 49 THR 59 -1.27381
- 57 TRP 49 VAL 60 -0.41778
- 58 THR 50 PHE 58 -1.25837
- 59 TYR 51 ASP 53 -0.76501
- 60 TYR 51 THR 57 -1.20822
- 61 ASP 52 LYS 56 -0.84705
- 62 ASP 53 THR 55 -1.38163
- 63 THR 55 THR 57 -0.60911
-
- Electrostatic contacts after pruning:
- 1 ALA 5 LYS 25 -1.08299
- 2 VAL 6 THR 24 -1.27695
- 3 THR 7 THR 23 -1.22410
- 4 THR 8 THR 22 -1.31712
- 5 TYR 9 GLU 21 -0.78150
- 6 TYR 9 TYR 51 -0.58831
- 7 LYS 10 GLY 20 -0.34518
- 8 LEU 11 LYS 19 -0.60757
- 9 LEU 11 THR 50 -1.02648
- 10 VAL 12 LEU 18 -1.16223
- 11 VAL 12 TRP 49 -1.55896
- 12 ILE 13 THR 17 -1.05268
- 13 ILE 13 VAL 48 -1.16376
- 14 ASN 14 LYS 16 -1.15963
- 15 ASN 14 GLY 47 -0.47149
- 16 THR 24 ASP 28 -0.54466
- 17 LYS 25 VAL 27 -1.21463
- 18 LYS 25 ASP 28 -0.73522
- 19 ALA 26 ASP 28 -1.20362
- 20 ALA 26 ALA 29 -0.51318
- 21 VAL 27 ALA 29 -1.01157
- 22 VAL 27 GLU 30 -0.46379
- 23 ASP 28 GLU 30 -1.11159
- 24 ASP 28 THR 31 -0.80169
- 25 ALA 29 THR 31 -1.21199
- 26 ALA 29 ALA 32 -0.74687
- 27 GLU 30 ALA 32 -1.03937
- 28 GLU 30 GLU 33 -0.50342
- 29 THR 31 GLU 33 -1.07336
- 30 THR 31 LYS 34 -0.60427
- 31 ALA 32 LYS 34 -1.21204
- 32 ALA 32 ALA 35 -0.83122
- 33 GLU 33 ALA 35 -1.28250
- 34 GLU 33 PHE 36 -0.47316
- 35 LYS 34 PHE 36 -0.88959
- 36 LYS 34 LYS 37 -0.33978
- 37 ALA 35 LYS 37 -1.04767
- 38 ALA 35 GLN 38 -0.40884
- 39 PHE 36 GLN 38 -0.97875
- 40 PHE 36 TYR 39 -0.30862
- 41 LYS 37 TYR 39 -0.85605
- 42 TYR 39 ASN 41 -0.89642
- 43 TYR 39 VAL 45 -0.35906
- 44 ALA 40 GLY 44 -0.71754
- 45 ASN 41 ASN 43 -1.32612
- 46 ASP 42 GLY 44 -0.84692
- 47 ASP 42 VAL 45 -0.44845
- 48 VAL 48 VAL 60 -0.97565
- 49 TRP 49 THR 59 -1.27381
- 50 THR 50 PHE 58 -1.25837
- 51 TYR 51 ASP 53 -0.76501
- 52 TYR 51 THR 57 -1.20822
- 53 ASP 52 LYS 56 -0.84705
- 54 ASP 53 THR 55 -1.38163
- 55 THR 55 THR 57 -0.60911
-antiparallel beta 1 4 14 25 15
-antiparallel beta 2 10 14 50 46
-antiparallel beta 3 38 41 45 42
-antiparallel beta 4 47 53 60 54
-Helix 1 25 39
- UNRES seq:
- beta 5 15 26 16
- beta 11 15 51 47
- beta 39 42 46 43
- beta 48 54 61 55
- helix 26 40
- #OVERLAPing residues 0
-
- #OVERLAPing all corrected after 1 random generation
-PP contact map:
- 1 PRO 4 LYS 25
- 2 PRO 4 ALA 26
- 3 ALA 5 THR 24
- 4 ALA 5 LYS 25
- 5 VAL 6 THR 23
- 6 VAL 6 THR 24
- 7 VAL 6 LYS 25
- 8 THR 7 THR 22
- 9 THR 7 THR 23
- 10 THR 7 THR 24
- 11 THR 8 GLU 21
- 12 THR 8 THR 22
- 13 THR 8 THR 23
- 14 TYR 9 LEU 11
- 15 TYR 9 GLU 21
- 16 TYR 9 THR 22
- 17 TYR 9 THR 50
- 18 TYR 9 TYR 51
- 19 TYR 9 ASP 52
- 20 LYS 10 GLY 20
- 21 LYS 10 GLU 21
- 22 LYS 10 THR 50
- 23 LYS 10 TYR 51
- 24 LYS 10 ASP 52
- 25 LYS 10 ASP 53
- 26 LEU 11 LEU 18
- 27 LEU 11 LYS 19
- 28 LEU 11 GLY 20
- 29 LEU 11 GLU 21
- 30 LEU 11 TRP 49
- 31 LEU 11 THR 50
- 32 VAL 12 THR 17
- 33 VAL 12 LEU 18
- 34 VAL 12 LYS 19
- 35 VAL 12 VAL 48
- 36 VAL 12 TRP 49
- 37 VAL 12 THR 50
- 38 ILE 13 GLY 15
- 39 ILE 13 LYS 16
- 40 ILE 13 THR 17
- 41 ILE 13 LEU 18
- 42 ILE 13 GLY 47
- 43 ILE 13 VAL 48
- 44 ILE 13 TRP 49
- 45 ASN 14 LYS 16
- 46 ASN 14 THR 17
- 47 ASN 14 GLY 47
- 48 ASN 14 VAL 48
- 49 GLY 15 THR 17
- 50 THR 24 ALA 26
- 51 THR 24 VAL 27
- 52 THR 24 ASP 28
- 53 LYS 25 VAL 27
- 54 LYS 25 ASP 28
- 55 LYS 25 ALA 29
- 56 ALA 26 ASP 28
- 57 ALA 26 ALA 29
- 58 ALA 26 GLU 30
- 59 VAL 27 ALA 29
- 60 VAL 27 GLU 30
- 61 VAL 27 THR 31
- 62 ASP 28 GLU 30
- 63 ASP 28 THR 31
- 64 ASP 28 ALA 32
- 65 ALA 29 THR 31
- 66 ALA 29 ALA 32
- 67 ALA 29 GLU 33
- 68 GLU 30 ALA 32
- 69 GLU 30 GLU 33
- 70 GLU 30 LYS 34
- 71 THR 31 GLU 33
- 72 THR 31 LYS 34
- 73 THR 31 ALA 35
- 74 ALA 32 LYS 34
- 75 ALA 32 ALA 35
- 76 ALA 32 PHE 36
- 77 GLU 33 ALA 35
- 78 GLU 33 PHE 36
- 79 LYS 34 PHE 36
- 80 LYS 34 LYS 37
- 81 ALA 35 LYS 37
- 82 ALA 35 GLN 38
- 83 PHE 36 GLN 38
- 84 PHE 36 TYR 39
- 85 LYS 37 TYR 39
- 86 GLN 38 ALA 40
- 87 TYR 39 ASN 41
- 88 TYR 39 VAL 45
- 89 ALA 40 ASP 42
- 90 ALA 40 ASN 43
- 91 ALA 40 GLY 44
- 92 ALA 40 VAL 45
- 93 ASN 41 ASN 43
- 94 ASN 41 GLY 44
- 95 ASN 41 VAL 45
- 96 ASP 42 GLY 44
- 97 ASP 42 VAL 45
- 98 ASN 43 VAL 45
- 99 VAL 45 GLY 47
-100 ASP 46 VAL 48
-101 GLY 47 VAL 60
-102 GLY 47 THR 61
-103 VAL 48 THR 59
-104 VAL 48 VAL 60
-105 VAL 48 THR 61
-106 TRP 49 PHE 58
-107 TRP 49 THR 59
-108 TRP 49 VAL 60
-109 THR 50 THR 57
-110 THR 50 PHE 58
-111 THR 50 THR 59
-112 TYR 51 ASP 53
-113 TYR 51 ALA 54
-114 TYR 51 THR 55
-115 TYR 51 LYS 56
-116 TYR 51 THR 57
-117 TYR 51 PHE 58
-118 ASP 52 ALA 54
-119 ASP 52 THR 55
-120 ASP 52 LYS 56
-121 ASP 52 THR 57
-122 ASP 53 THR 55
-123 ASP 53 LYS 56
-124 ALA 54 LYS 56
-125 THR 55 THR 57
- Hairpins:
-
-PRO 4 ALA 5 VAL 6 THR 7 THR 8 TYR 9 LYS 10 LEU 11 VAL 12 ILE 13 ASN 14
-ALA 26 LYS 25 THR 24 THR 23 THR 22 GLU 21 GLY 20 LYS 19 LEU 18 THR 17 LYS 16
-
-TYR 39 ALA 40 ASN 41
-VAL 45 GLY 44 ASN 43
-
-GLY 47 VAL 48 TRP 49 THR 50 TYR 51 ASP 52 ASP 53
-THR 61 VAL 60 THR 59 PHE 58 THR 57 LYS 56 THR 55
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -68.6712597769465
- VDW energy between peptide-group centers: -123.539068258309
-
- Electrostatic contacts before pruning:
- 1 ALA 5 LYS 25 -1.08294
- 2 VAL 6 THR 24 -1.27680
- 3 VAL 6 LYS 25 -0.46764
- 4 THR 7 THR 23 -1.22408
- 5 THR 8 THR 22 -1.31715
- 6 TYR 9 GLU 21 -0.78146
- 7 TYR 9 TYR 51 -0.58829
- 8 LYS 10 GLY 20 -0.34516
- 9 LYS 10 GLU 21 -0.31876
- 10 LYS 10 TYR 51 -0.38732
- 11 LEU 11 LYS 19 -0.60761
- 12 LEU 11 GLY 20 -0.53289
- 13 LEU 11 THR 50 -1.02647
- 14 VAL 12 LEU 18 -1.16244
- 15 VAL 12 TRP 49 -1.55882
- 16 ILE 13 LYS 16 -0.30955
- 17 ILE 13 THR 17 -1.05284
- 18 ILE 13 VAL 48 -1.16363
- 19 ASN 14 LYS 16 -1.15973
- 20 ASN 14 GLY 47 -0.47148
- 21 THR 24 ASP 28 -0.54466
- 22 LYS 25 VAL 27 -1.21460
- 23 LYS 25 ASP 28 -0.73527
- 24 ALA 26 ASP 28 -1.20367
- 25 ALA 26 ALA 29 -0.51322
- 26 VAL 27 ALA 29 -1.01159
- 27 VAL 27 GLU 30 -0.46381
- 28 ASP 28 GLU 30 -1.11164
- 29 ASP 28 THR 31 -0.80171
- 30 ALA 29 THR 31 -1.21197
- 31 ALA 29 ALA 32 -0.74679
- 32 GLU 30 ALA 32 -1.03925
- 33 GLU 30 GLU 33 -0.50332
- 34 THR 31 GLU 33 -1.07328
- 35 THR 31 LYS 34 -0.60423
- 36 ALA 32 LYS 34 -1.21210
- 37 ALA 32 ALA 35 -0.83123
- 38 GLU 33 ALA 35 -1.28254
- 39 GLU 33 PHE 36 -0.47318
- 40 LYS 34 PHE 36 -0.88963
- 41 LYS 34 LYS 37 -0.33980
- 42 ALA 35 LYS 37 -1.04773
- 43 ALA 35 GLN 38 -0.40887
- 44 PHE 36 GLN 38 -0.97879
- 45 PHE 36 TYR 39 -0.30867
- 46 LYS 37 TYR 39 -0.85615
- 47 TYR 39 ASN 41 -0.89649
- 48 TYR 39 VAL 45 -0.35905
- 49 ALA 40 GLY 44 -0.71758
- 50 ASN 41 ASN 43 -1.32621
- 51 ASN 41 GLY 44 -0.51572
- 52 ASP 42 GLY 44 -0.84699
- 53 ASP 42 VAL 45 -0.44848
- 54 VAL 48 VAL 60 -0.97559
- 55 TRP 49 PHE 58 -0.32104
- 56 TRP 49 THR 59 -1.27372
- 57 TRP 49 VAL 60 -0.41776
- 58 THR 50 PHE 58 -1.25830
- 59 TYR 51 ASP 53 -0.76502
- 60 TYR 51 THR 57 -1.20821
- 61 ASP 52 LYS 56 -0.84707
- 62 ASP 53 THR 55 -1.38164
- 63 THR 55 THR 57 -0.60913
-
- Electrostatic contacts after pruning:
- 1 ALA 5 LYS 25 -1.08294
- 2 VAL 6 THR 24 -1.27680
- 3 THR 7 THR 23 -1.22408
- 4 THR 8 THR 22 -1.31715
- 5 TYR 9 GLU 21 -0.78146
- 6 TYR 9 TYR 51 -0.58829
- 7 LYS 10 GLY 20 -0.34516
- 8 LEU 11 LYS 19 -0.60761
- 9 LEU 11 THR 50 -1.02647
- 10 VAL 12 LEU 18 -1.16244
- 11 VAL 12 TRP 49 -1.55882
- 12 ILE 13 THR 17 -1.05284
- 13 ILE 13 VAL 48 -1.16363
- 14 ASN 14 LYS 16 -1.15973
- 15 ASN 14 GLY 47 -0.47148
- 16 THR 24 ASP 28 -0.54466
- 17 LYS 25 VAL 27 -1.21460
- 18 LYS 25 ASP 28 -0.73527
- 19 ALA 26 ASP 28 -1.20367
- 20 ALA 26 ALA 29 -0.51322
- 21 VAL 27 ALA 29 -1.01159
- 22 VAL 27 GLU 30 -0.46381
- 23 ASP 28 GLU 30 -1.11164
- 24 ASP 28 THR 31 -0.80171
- 25 ALA 29 THR 31 -1.21197
- 26 ALA 29 ALA 32 -0.74679
- 27 GLU 30 ALA 32 -1.03925
- 28 GLU 30 GLU 33 -0.50332
- 29 THR 31 GLU 33 -1.07328
- 30 THR 31 LYS 34 -0.60423
- 31 ALA 32 LYS 34 -1.21210
- 32 ALA 32 ALA 35 -0.83123
- 33 GLU 33 ALA 35 -1.28254
- 34 GLU 33 PHE 36 -0.47318
- 35 LYS 34 PHE 36 -0.88963
- 36 LYS 34 LYS 37 -0.33980
- 37 ALA 35 LYS 37 -1.04773
- 38 ALA 35 GLN 38 -0.40887
- 39 PHE 36 GLN 38 -0.97879
- 40 PHE 36 TYR 39 -0.30867
- 41 LYS 37 TYR 39 -0.85615
- 42 TYR 39 ASN 41 -0.89649
- 43 TYR 39 VAL 45 -0.35905
- 44 ALA 40 GLY 44 -0.71758
- 45 ASN 41 ASN 43 -1.32621
- 46 ASP 42 GLY 44 -0.84699
- 47 ASP 42 VAL 45 -0.44848
- 48 VAL 48 VAL 60 -0.97559
- 49 TRP 49 THR 59 -1.27372
- 50 THR 50 PHE 58 -1.25830
- 51 TYR 51 ASP 53 -0.76502
- 52 TYR 51 THR 57 -1.20821
- 53 ASP 52 LYS 56 -0.84707
- 54 ASP 53 THR 55 -1.38164
- 55 THR 55 THR 57 -0.60913
-antiparallel beta 1 4 14 25 15
-antiparallel beta 2 10 14 50 46
-antiparallel beta 3 38 41 45 42
-antiparallel beta 4 47 53 60 54
-Helix 1 25 39
- UNRES seq:
- beta 5 15 26 16
- beta 11 15 51 47
- beta 39 42 46 43
- beta 48 54 61 55
- helix 26 40
-
-Virtual-chain energies:
-
-EVDW= -3.209283E+02 WEIGHT= 1.000000D+00 (SC-SC)
-EVDW2= 2.646968E+02 WEIGHT= 2.851110D+00 (SC-p)
-EES= -4.623952E+02 WEIGHT= 3.628100D-01 (p-p)
-EBE= -1.050156E+02 WEIGHT= 3.951520D+00 (bending)
-ESC= 1.161184E+02 WEIGHT= 1.524400D-01 (SC local)
-ETORS= 5.734013E+01 WEIGHT= 3.000080D+00 (torsional)
-ETORSD= -1.520459E+00 WEIGHT= 2.898630D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -3.490808E+02 WEIGHT= 1.914230D+00 (multi-body)
-ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-EELLO= -1.899013E+02 WEIGHT= 1.721280D+00 (electrostatic-local)
-ETURN3= 7.093239E+01 WEIGHT= 2.998270D+00 (turns, 3rd order)
-ETURN4= 1.229625E+00 WEIGHT= 5.917400D-01 (turns, 4th order)
-ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
-EDIHC= 0.000000E+00 (dihedral angle constraints)
-ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
-ETOT= -7.453547E+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
-MET 2 0.000 0.000 2.142 136.091 -75.802
-THR 3 91.569 0.000 1.393 132.930 -91.389
-PRO 4 123.944 60.832 1.345 102.430 -71.715
-ALA 5 116.871 -82.692 0.743 145.712 -94.222
-VAL 6 128.531 -130.038 1.410 144.290 -82.815
-THR 7 128.810 -123.702 1.393 130.639 -58.281
-THR 8 124.030 -160.426 1.393 146.763 -96.299
-TYR 9 128.203 -149.617 2.484 152.356 170.873
-LYS 10 125.660 -158.393 2.541 136.582 41.395
-LEU 11 116.667 -134.422 1.939 164.724 -15.646
-VAL 12 120.679 3.773 1.410 165.426 -78.992
-ILE 13 123.220 -143.295 1.776 166.378 -91.565
-ASN 14 125.949 -153.614 1.684 164.135 -35.489
-GLY 15 101.420 -164.109 0.000 159.910 150.443
-LYS 16 98.099 -64.492 2.541 113.157 73.909
-THR 17 93.787 -16.500 1.393 142.437 -88.201
-LEU 18 118.754 91.705 1.939 163.354 -168.442
-LYS 19 125.894 -140.885 2.541 147.570 -114.396
-GLY 20 131.022 -171.766 0.000 106.555 -124.739
-GLU 21 127.867 -95.353 2.254 143.983 16.398
-THR 22 124.854 -25.246 1.393 136.554 -28.848
-THR 23 127.685 -142.813 1.393 139.731 -105.829
-THR 24 124.753 -160.473 1.393 162.254 167.869
-LYS 25 130.466 -173.461 2.541 167.083 130.202
-ALA 26 119.327 -131.050 0.743 129.819 -77.162
-VAL 27 91.484 -110.708 1.410 144.054 -78.213
-ASP 28 91.889 41.868 1.709 139.155 -147.711
-ALA 29 91.300 42.764 0.743 127.352 -75.628
-GLU 30 91.233 52.494 2.254 109.340 -52.631
-THR 31 92.746 45.009 1.393 143.803 -75.076
-ALA 32 94.194 32.583 0.743 127.358 -76.880
-GLU 33 91.304 45.001 2.254 150.545 -134.114
-LYS 34 91.681 48.854 2.541 145.806 -138.061
-ALA 35 92.068 41.084 0.743 127.860 -75.790
-PHE 36 90.969 39.781 2.299 133.924 -97.099
-LYS 37 92.123 57.133 2.541 113.125 99.553
-GLN 38 91.656 48.352 2.240 124.062 -101.263
-TYR 39 91.933 51.929 2.484 119.257 -80.967
-ALA 40 93.258 54.932 0.743 126.117 -74.569
-ASN 41 91.455 110.773 1.684 131.423 -153.989
-ASP 42 94.799 50.670 1.709 158.364 -7.927
-ASN 43 91.744 115.314 1.684 159.051 -39.400
-GLY 44 91.712 -36.864 0.000 143.389 71.645
-VAL 45 93.445 -55.476 1.410 103.526 -66.624
-ASP 46 123.951 15.694 1.709 94.121 -67.925
-GLY 47 112.313 -99.076 0.000 0.000 0.000
-VAL 48 95.615 -73.258 1.410 174.259 -38.591
-TRP 49 128.261 40.978 2.605 157.686 63.643
-THR 50 126.193 -159.235 1.393 137.211 -96.557
-TYR 51 124.177 -162.985 2.484 155.770 -172.455
-ASP 52 132.924 -139.801 1.709 156.221 -4.338
-ASP 53 93.749 -159.122 1.709 148.441 -11.757
-ALA 54 108.192 2.195 0.743 130.197 -76.647
-THR 55 91.947 -67.544 1.393 112.724 -125.386
-LYS 56 94.883 -23.132 2.541 121.493 95.772
-THR 57 92.524 109.144 1.393 168.785 -50.540
-PHE 58 113.999 6.486 2.299 168.806 -178.332
-THR 59 126.697 -154.352 1.393 176.502 -68.428
-VAL 60 129.887 -171.889 1.410 163.817 -139.582
-THR 61 124.419 -125.728 1.393 148.140 101.322
-GLU 62 128.107 -157.168 2.254 138.362 -154.532
-D 63 118.564 -109.546 0.000 0.000 0.000
-SUMSL return code: 4
-# of energy evaluations: 81
-# of energy evaluations/sec: 59.388
-Processor 0 is finishing work.
- Total time 1.40141600000000 sec
projects / unres.git / blobdiff