+++ /dev/null
---------------------------------------------------------------------------------
- FILE ASSIGNMENT
---------------------------------------------------------------------------------
- Input file : 4P5_iter33_3_i3.inp
- Output file : 4P5_iter33_3_i3.out_GB000
-
- Sidechain potential file : ../../PARAM/sc_GB_opt.4P5_iter33_3r
- 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: 2.737 Welec: 0.068 Wel_loc 1.601 Wstrain: 1.000
-
- Wtor: 2.995 Wtor_d: 2.897 Wang: 4.155 Wscloc: 0.168 Wcorr: 1.990
-
- Wcorr5: 0.000 Wcorr6: 0.000 Wturn3: 2.364 Wturn4: 1.341 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 2.142 135.999 -74.803
-THR 3 91.570 0.000 1.393 133.104 -91.424
-PRO 4 124.508 61.170 1.345 104.717 -73.296
-ALA 5 116.919 -82.902 0.743 143.127 -103.303
-VAL 6 129.538 -131.284 1.410 144.616 -73.967
-THR 7 128.270 -117.230 1.393 164.167 -16.435
-THR 8 129.861 -160.556 1.393 162.313 -157.203
-TYR 9 127.240 -135.783 2.484 149.081 19.203
-LYS 10 126.590 -161.342 2.541 144.943 -76.921
-LEU 11 93.429 -165.432 1.939 165.739 -116.423
-VAL 12 115.466 24.737 1.410 172.426 -66.891
-ILE 13 123.912 -149.742 1.776 167.059 -137.389
-ASN 14 124.685 -118.419 1.684 164.065 -28.212
-GLY 15 102.087 -164.285 0.000 0.000 0.000
-LYS 16 93.523 -66.101 2.541 106.167 59.833
-THR 17 93.497 -15.837 1.393 146.152 -86.836
-LEU 18 125.758 86.926 1.939 164.418 175.446
-LYS 19 124.123 -121.841 2.541 154.767 -92.371
-GLY 20 130.655 -168.363 0.000 161.058 -12.310
-GLU 21 126.527 -86.311 2.254 115.868 19.357
-THR 22 117.622 -11.873 1.393 165.599 -26.635
-THR 23 136.236 -160.992 1.393 132.822 -68.171
-THR 24 112.055 -163.158 1.393 139.859 -144.295
-LYS 25 132.987 -165.824 2.541 173.081 -97.633
-ALA 26 119.049 -131.449 0.743 129.668 -77.865
-VAL 27 90.884 -102.615 1.410 144.717 -80.933
-ASP 28 91.032 47.824 1.709 141.020 -137.633
-ALA 29 89.739 42.136 0.743 123.912 -74.811
-GLU 30 90.134 51.261 2.254 131.452 -51.164
-THR 31 90.044 47.126 1.393 139.488 -107.323
-ALA 32 91.507 40.697 0.743 129.052 -75.961
-GLU 33 90.475 42.620 2.254 162.689 -47.566
-LYS 34 89.964 43.714 2.541 132.829 -49.921
-ALA 35 90.066 44.297 0.743 127.557 -75.306
-PHE 36 90.317 42.241 2.299 139.948 -112.928
-LYS 37 91.211 44.211 2.541 136.325 123.303
-GLN 38 90.627 43.540 2.240 133.245 -89.876
-TYR 39 90.758 56.556 2.484 118.276 -87.172
-ALA 40 91.409 48.667 0.743 126.254 -74.229
-ASN 41 91.273 96.156 1.684 134.411 -152.799
-ASP 42 94.328 49.173 1.709 157.787 2.044
-ASN 43 91.133 112.021 1.684 156.109 -43.847
-GLY 44 90.209 -30.271 0.000 156.261 -44.286
-VAL 45 92.874 -55.776 1.410 168.959 -31.691
-ASP 46 126.748 11.970 1.709 133.092 -4.334
-GLY 47 92.066 -126.908 0.000 163.297 -150.308
-VAL 48 118.172 -47.432 1.410 92.099 -89.681
-TRP 49 123.019 -37.151 2.605 147.321 -111.309
-THR 50 127.273 -177.991 1.393 176.436 -50.443
-TYR 51 126.761 -176.098 2.484 149.116 -177.494
-ASP 52 130.572 -168.020 1.709 146.192 34.373
-ASP 53 120.799 -165.692 1.709 145.714 -114.958
-ALA 54 94.676 -171.787 0.743 129.696 -75.260
-THR 55 90.448 101.760 1.393 138.736 -72.619
-LYS 56 90.633 -13.778 2.541 152.443 -135.330
-THR 57 101.517 -75.102 1.393 161.984 2.164
-PHE 58 127.486 -176.743 2.299 167.433 -177.513
-THR 59 133.537 -164.346 1.393 159.066 0.241
-VAL 60 123.025 -172.263 1.410 165.047 54.495
-THR 61 114.568 -176.032 1.393 136.560 -152.152
-GLU 62 127.833 -159.268 2.254 140.673 -152.187
-D 63 118.450 -109.755 0.000 0.000 0.000
-Energy evaluation or minimization calculation.
-
-Conformations will be energy-minimized.
-********************************************************************************
-
-
-Virtual-chain energies:
-
-EVDW= -3.389056E+02 WEIGHT= 1.000000D+00 (SC-SC)
-EVDW2= 3.326819E+02 WEIGHT= 2.736840D+00 (SC-p)
-EES= -1.600149E+02 WEIGHT= 6.833000D-02 (p-p)
-EBE= -9.901605E+01 WEIGHT= 4.155260D+00 (bending)
-ESC= 1.194488E+02 WEIGHT= 1.676100D-01 (SC local)
-ETORS= 4.913693E+01 WEIGHT= 2.995460D+00 (torsional)
-ETORSD= -2.098770E+00 WEIGHT= 2.897200D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -4.299522E+02 WEIGHT= 1.989890D+00 (multi-body)
-ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-EELLO= -2.309411E+02 WEIGHT= 1.600720D+00 (electrostatic-local)
-ETURN3= 7.158250E+01 WEIGHT= 2.363510D+00 (turns, 3rd order)
-ETURN4= -1.296630E+00 WEIGHT= 1.340510D+00 (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= -7.474335E+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 VAL 6 THR 55
- 9 VAL 6 LYS 56
- 10 THR 7 THR 22
- 11 THR 7 THR 23
- 12 THR 7 THR 24
- 13 THR 7 THR 55
- 14 THR 7 LYS 56
- 15 THR 7 THR 57
- 16 THR 8 GLU 21
- 17 THR 8 THR 22
- 18 THR 8 THR 23
- 19 THR 8 LYS 56
- 20 THR 8 THR 57
- 21 THR 8 PHE 58
- 22 TYR 9 LEU 11
- 23 TYR 9 GLY 20
- 24 TYR 9 GLU 21
- 25 TYR 9 THR 22
- 26 TYR 9 THR 57
- 27 TYR 9 PHE 58
- 28 TYR 9 THR 59
- 29 LYS 10 LYS 19
- 30 LYS 10 GLY 20
- 31 LYS 10 GLU 21
- 32 LYS 10 PHE 58
- 33 LYS 10 THR 59
- 34 LEU 11 LEU 18
- 35 LEU 11 LYS 19
- 36 LEU 11 GLY 20
- 37 LEU 11 GLU 21
- 38 LEU 11 THR 59
- 39 VAL 12 THR 17
- 40 VAL 12 LEU 18
- 41 VAL 12 LYS 19
- 42 ILE 13 GLY 15
- 43 ILE 13 LYS 16
- 44 ILE 13 THR 17
- 45 ILE 13 LEU 18
- 46 ASN 14 LYS 16
- 47 ASN 14 THR 17
- 48 GLY 15 THR 17
- 49 LYS 19 GLU 21
- 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 GLU 33 LYS 37
- 80 LYS 34 PHE 36
- 81 LYS 34 LYS 37
- 82 LYS 34 GLN 38
- 83 ALA 35 LYS 37
- 84 ALA 35 GLN 38
- 85 PHE 36 GLN 38
- 86 PHE 36 TYR 39
- 87 LYS 37 TYR 39
- 88 LYS 37 ALA 40
- 89 GLN 38 ALA 40
- 90 GLN 38 ASN 41
- 91 TYR 39 ASN 41
- 92 TYR 39 GLY 44
- 93 TYR 39 VAL 45
- 94 ALA 40 ASP 42
- 95 ALA 40 ASN 43
- 96 ALA 40 GLY 44
- 97 ALA 40 VAL 45
- 98 ASN 41 ASN 43
- 99 ASN 41 GLY 44
-100 ASN 41 VAL 45
-101 ASP 42 GLY 44
-102 ASP 42 VAL 45
-103 ASN 43 VAL 45
-104 GLY 44 ASP 46
-105 VAL 45 GLY 47
-106 ASP 46 VAL 48
-107 GLY 47 VAL 60
-108 GLY 47 THR 61
-109 VAL 48 THR 59
-110 VAL 48 VAL 60
-111 VAL 48 THR 61
-112 TRP 49 PHE 58
-113 TRP 49 THR 59
-114 TRP 49 VAL 60
-115 THR 50 THR 57
-116 THR 50 PHE 58
-117 THR 50 THR 59
-118 TYR 51 LYS 56
-119 TYR 51 THR 57
-120 TYR 51 PHE 58
-121 ASP 52 ALA 54
-122 ASP 52 THR 55
-123 ASP 52 LYS 56
-124 ASP 52 THR 57
-125 ASP 53 THR 55
-126 ASP 53 LYS 56
-127 ALA 54 LYS 56
- 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: -85.3917827207449
- VDW energy between peptide-group centers: -84.6871334469428
-
- Electrostatic contacts before pruning:
- 1 ALA 5 LYS 25 -1.43188
- 2 VAL 6 THR 23 -0.33654
- 3 VAL 6 THR 24 -2.25271
- 4 VAL 6 LYS 25 -0.60013
- 5 THR 7 THR 23 -2.18736
- 6 THR 7 LYS 56 -1.53590
- 7 THR 8 THR 22 -2.34329
- 8 THR 8 THR 23 -0.40849
- 9 THR 8 THR 57 -1.78578
- 10 TYR 9 GLU 21 -1.53512
- 11 TYR 9 PHE 58 -1.07932
- 12 LYS 10 GLY 20 -0.77187
- 13 LYS 10 GLU 21 -0.48502
- 14 LYS 10 THR 59 -0.36510
- 15 LEU 11 LEU 18 -0.58432
- 16 LEU 11 LYS 19 -1.20819
- 17 LEU 11 GLY 20 -0.67080
- 18 LEU 11 GLU 21 -0.46266
- 19 VAL 12 LEU 18 -1.88396
- 20 ILE 13 LYS 16 -0.40203
- 21 ILE 13 THR 17 -1.58689
- 22 ILE 13 LEU 18 -0.60217
- 23 ASN 14 LYS 16 -1.47215
- 24 THR 24 ASP 28 -0.49442
- 25 LYS 25 VAL 27 -1.14966
- 26 LYS 25 ASP 28 -0.68408
- 27 ALA 26 ASP 28 -1.35943
- 28 ALA 26 ALA 29 -0.64512
- 29 VAL 27 ALA 29 -1.16739
- 30 VAL 27 GLU 30 -0.54248
- 31 ASP 28 GLU 30 -1.26062
- 32 ASP 28 THR 31 -0.77089
- 33 ALA 29 THR 31 -1.34887
- 34 ALA 29 ALA 32 -0.84567
- 35 GLU 30 ALA 32 -1.27444
- 36 GLU 30 GLU 33 -0.79599
- 37 THR 31 GLU 33 -1.33745
- 38 THR 31 LYS 34 -0.79731
- 39 ALA 32 LYS 34 -1.34647
- 40 ALA 32 ALA 35 -0.84231
- 41 GLU 33 ALA 35 -1.38117
- 42 GLU 33 PHE 36 -0.80629
- 43 LYS 34 PHE 36 -1.26034
- 44 LYS 34 LYS 37 -0.72755
- 45 ALA 35 LYS 37 -1.25975
- 46 ALA 35 GLN 38 -0.46008
- 47 PHE 36 GLN 38 -0.96902
- 48 PHE 36 TYR 39 -0.37802
- 49 LYS 37 TYR 39 -1.11687
- 50 TYR 39 ASN 41 -0.95115
- 51 TYR 39 VAL 45 -0.61159
- 52 ALA 40 GLY 44 -1.35882
- 53 ASN 41 ASN 43 -1.63243
- 54 ASN 41 GLY 44 -0.72484
- 55 ASP 42 GLY 44 -0.91749
- 56 ASP 42 VAL 45 -0.40941
- 57 GLY 47 THR 61 -0.48959
- 58 VAL 48 VAL 60 -1.66921
- 59 TRP 49 THR 59 -2.02101
- 60 THR 50 PHE 58 -2.07385
- 61 TYR 51 THR 57 -2.14937
- 62 ASP 52 LYS 56 -1.91131
- 63 ASP 53 THR 55 -2.00569
- 64 ASP 53 LYS 56 -0.39844
-
- Electrostatic contacts after pruning:
- 1 ALA 5 LYS 25 -1.43188
- 2 VAL 6 THR 24 -2.25271
- 3 THR 7 THR 23 -2.18736
- 4 THR 7 LYS 56 -1.53590
- 5 THR 8 THR 22 -2.34329
- 6 THR 8 THR 57 -1.78578
- 7 TYR 9 GLU 21 -1.53512
- 8 TYR 9 PHE 58 -1.07932
- 9 LYS 10 GLY 20 -0.77187
- 10 LYS 10 THR 59 -0.36510
- 11 LEU 11 LYS 19 -1.20819
- 12 VAL 12 LEU 18 -1.88396
- 13 ILE 13 THR 17 -1.58689
- 14 ASN 14 LYS 16 -1.47215
- 15 THR 24 ASP 28 -0.49442
- 16 LYS 25 VAL 27 -1.14966
- 17 LYS 25 ASP 28 -0.68408
- 18 ALA 26 ASP 28 -1.35943
- 19 ALA 26 ALA 29 -0.64512
- 20 VAL 27 ALA 29 -1.16739
- 21 VAL 27 GLU 30 -0.54248
- 22 ASP 28 GLU 30 -1.26062
- 23 ASP 28 THR 31 -0.77089
- 24 ALA 29 THR 31 -1.34887
- 25 ALA 29 ALA 32 -0.84567
- 26 GLU 30 ALA 32 -1.27444
- 27 GLU 30 GLU 33 -0.79599
- 28 THR 31 GLU 33 -1.33745
- 29 THR 31 LYS 34 -0.79731
- 30 ALA 32 LYS 34 -1.34647
- 31 ALA 32 ALA 35 -0.84231
- 32 GLU 33 ALA 35 -1.38117
- 33 GLU 33 PHE 36 -0.80629
- 34 LYS 34 PHE 36 -1.26034
- 35 LYS 34 LYS 37 -0.72755
- 36 ALA 35 LYS 37 -1.25975
- 37 ALA 35 GLN 38 -0.46008
- 38 PHE 36 GLN 38 -0.96902
- 39 PHE 36 TYR 39 -0.37802
- 40 LYS 37 TYR 39 -1.11687
- 41 TYR 39 ASN 41 -0.95115
- 42 TYR 39 VAL 45 -0.61159
- 43 ALA 40 GLY 44 -1.35882
- 44 ASN 41 ASN 43 -1.63243
- 45 ASP 42 VAL 45 -0.40941
- 46 GLY 47 THR 61 -0.48959
- 47 VAL 48 VAL 60 -1.66921
- 48 TRP 49 THR 59 -2.02101
- 49 THR 50 PHE 58 -2.07385
- 50 TYR 51 THR 57 -2.14937
- 51 ASP 52 LYS 56 -1.91131
- 52 ASP 53 THR 55 -2.00569
-parallel beta 1 6 10 55 59
-antiparallel beta 2 4 14 25 15
-antiparallel beta 3 38 41 45 42
-antiparallel beta 4 46 53 61 54
-Helix 1 25 39
- UNRES seq:
- beta 7 11 56 60
- beta 5 15 26 16
- beta 39 42 46 43
- beta 47 54 62 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 VAL 6 THR 55
- 9 VAL 6 LYS 56
- 10 THR 7 THR 22
- 11 THR 7 THR 23
- 12 THR 7 THR 24
- 13 THR 7 THR 55
- 14 THR 7 LYS 56
- 15 THR 7 THR 57
- 16 THR 8 GLU 21
- 17 THR 8 THR 22
- 18 THR 8 THR 23
- 19 THR 8 LYS 56
- 20 THR 8 THR 57
- 21 THR 8 PHE 58
- 22 TYR 9 LEU 11
- 23 TYR 9 GLY 20
- 24 TYR 9 GLU 21
- 25 TYR 9 THR 22
- 26 TYR 9 THR 57
- 27 TYR 9 PHE 58
- 28 TYR 9 THR 59
- 29 LYS 10 LYS 19
- 30 LYS 10 GLY 20
- 31 LYS 10 GLU 21
- 32 LYS 10 PHE 58
- 33 LYS 10 THR 59
- 34 LEU 11 LEU 18
- 35 LEU 11 LYS 19
- 36 LEU 11 GLY 20
- 37 LEU 11 GLU 21
- 38 LEU 11 THR 59
- 39 VAL 12 THR 17
- 40 VAL 12 LEU 18
- 41 VAL 12 LYS 19
- 42 ILE 13 GLY 15
- 43 ILE 13 LYS 16
- 44 ILE 13 THR 17
- 45 ILE 13 LEU 18
- 46 ASN 14 LYS 16
- 47 ASN 14 THR 17
- 48 GLY 15 THR 17
- 49 LYS 19 GLU 21
- 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 GLU 33 LYS 37
- 80 LYS 34 PHE 36
- 81 LYS 34 LYS 37
- 82 LYS 34 GLN 38
- 83 ALA 35 LYS 37
- 84 ALA 35 GLN 38
- 85 PHE 36 GLN 38
- 86 PHE 36 TYR 39
- 87 LYS 37 TYR 39
- 88 LYS 37 ALA 40
- 89 GLN 38 ALA 40
- 90 GLN 38 ASN 41
- 91 TYR 39 ASN 41
- 92 TYR 39 GLY 44
- 93 TYR 39 VAL 45
- 94 ALA 40 ASP 42
- 95 ALA 40 ASN 43
- 96 ALA 40 GLY 44
- 97 ALA 40 VAL 45
- 98 ASN 41 ASN 43
- 99 ASN 41 GLY 44
-100 ASN 41 VAL 45
-101 ASP 42 GLY 44
-102 ASP 42 VAL 45
-103 ASN 43 VAL 45
-104 GLY 44 ASP 46
-105 VAL 45 GLY 47
-106 ASP 46 VAL 48
-107 GLY 47 VAL 60
-108 GLY 47 THR 61
-109 VAL 48 THR 59
-110 VAL 48 VAL 60
-111 VAL 48 THR 61
-112 TRP 49 PHE 58
-113 TRP 49 THR 59
-114 TRP 49 VAL 60
-115 THR 50 THR 57
-116 THR 50 PHE 58
-117 THR 50 THR 59
-118 TYR 51 LYS 56
-119 TYR 51 THR 57
-120 TYR 51 PHE 58
-121 ASP 52 ALA 54
-122 ASP 52 THR 55
-123 ASP 52 LYS 56
-124 ASP 52 THR 57
-125 ASP 53 THR 55
-126 ASP 53 LYS 56
-127 ALA 54 LYS 56
- 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: -85.3930730714055
- VDW energy between peptide-group centers: -84.6870020629047
-
- Electrostatic contacts before pruning:
- 1 ALA 5 LYS 25 -1.43196
- 2 VAL 6 THR 23 -0.33651
- 3 VAL 6 THR 24 -2.25271
- 4 VAL 6 LYS 25 -0.60009
- 5 THR 7 THR 23 -2.18729
- 6 THR 7 LYS 56 -1.53599
- 7 THR 8 THR 22 -2.34324
- 8 THR 8 THR 23 -0.40849
- 9 THR 8 THR 57 -1.78591
- 10 TYR 9 GLU 21 -1.53515
- 11 TYR 9 PHE 58 -1.07942
- 12 LYS 10 GLY 20 -0.77190
- 13 LYS 10 GLU 21 -0.48504
- 14 LYS 10 THR 59 -0.36513
- 15 LEU 11 LEU 18 -0.58429
- 16 LEU 11 LYS 19 -1.20819
- 17 LEU 11 GLY 20 -0.67083
- 18 LEU 11 GLU 21 -0.46269
- 19 VAL 12 LEU 18 -1.88395
- 20 ILE 13 LYS 16 -0.40201
- 21 ILE 13 THR 17 -1.58689
- 22 ILE 13 LEU 18 -0.60218
- 23 ASN 14 LYS 16 -1.47215
- 24 THR 24 ASP 28 -0.49451
- 25 LYS 25 VAL 27 -1.14979
- 26 LYS 25 ASP 28 -0.68410
- 27 ALA 26 ASP 28 -1.35935
- 28 ALA 26 ALA 29 -0.64522
- 29 VAL 27 ALA 29 -1.16763
- 30 VAL 27 GLU 30 -0.54263
- 31 ASP 28 GLU 30 -1.26062
- 32 ASP 28 THR 31 -0.77090
- 33 ALA 29 THR 31 -1.34894
- 34 ALA 29 ALA 32 -0.84569
- 35 GLU 30 ALA 32 -1.27442
- 36 GLU 30 GLU 33 -0.79596
- 37 THR 31 GLU 33 -1.33745
- 38 THR 31 LYS 34 -0.79731
- 39 ALA 32 LYS 34 -1.34648
- 40 ALA 32 ALA 35 -0.84231
- 41 GLU 33 ALA 35 -1.38114
- 42 GLU 33 PHE 36 -0.80625
- 43 LYS 34 PHE 36 -1.26030
- 44 LYS 34 LYS 37 -0.72751
- 45 ALA 35 LYS 37 -1.25972
- 46 ALA 35 GLN 38 -0.46006
- 47 PHE 36 GLN 38 -0.96900
- 48 PHE 36 TYR 39 -0.37802
- 49 LYS 37 TYR 39 -1.11690
- 50 TYR 39 ASN 41 -0.95118
- 51 TYR 39 VAL 45 -0.61165
- 52 ALA 40 GLY 44 -1.35888
- 53 ASN 41 ASN 43 -1.63246
- 54 ASN 41 GLY 44 -0.72486
- 55 ASP 42 GLY 44 -0.91750
- 56 ASP 42 VAL 45 -0.40941
- 57 GLY 47 THR 61 -0.48964
- 58 VAL 48 VAL 60 -1.66933
- 59 TRP 49 THR 59 -2.02109
- 60 THR 50 PHE 58 -2.07379
- 61 TYR 51 THR 57 -2.14932
- 62 ASP 52 LYS 56 -1.91125
- 63 ASP 53 THR 55 -2.00568
- 64 ASP 53 LYS 56 -0.39845
-
- Electrostatic contacts after pruning:
- 1 ALA 5 LYS 25 -1.43196
- 2 VAL 6 THR 24 -2.25271
- 3 THR 7 THR 23 -2.18729
- 4 THR 7 LYS 56 -1.53599
- 5 THR 8 THR 22 -2.34324
- 6 THR 8 THR 57 -1.78591
- 7 TYR 9 GLU 21 -1.53515
- 8 TYR 9 PHE 58 -1.07942
- 9 LYS 10 GLY 20 -0.77190
- 10 LYS 10 THR 59 -0.36513
- 11 LEU 11 LYS 19 -1.20819
- 12 VAL 12 LEU 18 -1.88395
- 13 ILE 13 THR 17 -1.58689
- 14 ASN 14 LYS 16 -1.47215
- 15 THR 24 ASP 28 -0.49451
- 16 LYS 25 VAL 27 -1.14979
- 17 LYS 25 ASP 28 -0.68410
- 18 ALA 26 ASP 28 -1.35935
- 19 ALA 26 ALA 29 -0.64522
- 20 VAL 27 ALA 29 -1.16763
- 21 VAL 27 GLU 30 -0.54263
- 22 ASP 28 GLU 30 -1.26062
- 23 ASP 28 THR 31 -0.77090
- 24 ALA 29 THR 31 -1.34894
- 25 ALA 29 ALA 32 -0.84569
- 26 GLU 30 ALA 32 -1.27442
- 27 GLU 30 GLU 33 -0.79596
- 28 THR 31 GLU 33 -1.33745
- 29 THR 31 LYS 34 -0.79731
- 30 ALA 32 LYS 34 -1.34648
- 31 ALA 32 ALA 35 -0.84231
- 32 GLU 33 ALA 35 -1.38114
- 33 GLU 33 PHE 36 -0.80625
- 34 LYS 34 PHE 36 -1.26030
- 35 LYS 34 LYS 37 -0.72751
- 36 ALA 35 LYS 37 -1.25972
- 37 ALA 35 GLN 38 -0.46006
- 38 PHE 36 GLN 38 -0.96900
- 39 PHE 36 TYR 39 -0.37802
- 40 LYS 37 TYR 39 -1.11690
- 41 TYR 39 ASN 41 -0.95118
- 42 TYR 39 VAL 45 -0.61165
- 43 ALA 40 GLY 44 -1.35888
- 44 ASN 41 ASN 43 -1.63246
- 45 ASP 42 VAL 45 -0.40941
- 46 GLY 47 THR 61 -0.48964
- 47 VAL 48 VAL 60 -1.66933
- 48 TRP 49 THR 59 -2.02109
- 49 THR 50 PHE 58 -2.07379
- 50 TYR 51 THR 57 -2.14932
- 51 ASP 52 LYS 56 -1.91125
- 52 ASP 53 THR 55 -2.00568
-parallel beta 1 6 10 55 59
-antiparallel beta 2 4 14 25 15
-antiparallel beta 3 38 41 45 42
-antiparallel beta 4 46 53 61 54
-Helix 1 25 39
- UNRES seq:
- beta 7 11 56 60
- beta 5 15 26 16
- beta 39 42 46 43
- beta 47 54 62 55
- helix 26 40
-
-Virtual-chain energies:
-
-EVDW= -3.389046E+02 WEIGHT= 1.000000D+00 (SC-SC)
-EVDW2= 3.326876E+02 WEIGHT= 2.736840D+00 (SC-p)
-EES= -1.600096E+02 WEIGHT= 6.833000D-02 (p-p)
-EBE= -9.901593E+01 WEIGHT= 4.155260D+00 (bending)
-ESC= 1.194436E+02 WEIGHT= 1.676100D-01 (SC local)
-ETORS= 4.913734E+01 WEIGHT= 2.995460D+00 (torsional)
-ETORSD= -2.099024E+00 WEIGHT= 2.897200D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -4.299589E+02 WEIGHT= 1.989890D+00 (multi-body)
-ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-EELLO= -2.309446E+02 WEIGHT= 1.600720D+00 (electrostatic-local)
-ETURN3= 7.158294E+01 WEIGHT= 2.363510D+00 (turns, 3rd order)
-ETURN4= -1.296025E+00 WEIGHT= 1.340510D+00 (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= -7.474335E+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 2.142 135.997 -74.803
-THR 3 91.570 0.000 1.393 133.105 -91.425
-PRO 4 124.508 61.170 1.345 104.718 -73.295
-ALA 5 116.919 -82.902 0.743 143.125 -103.303
-VAL 6 129.538 -131.284 1.410 144.612 -73.966
-THR 7 128.271 -117.233 1.393 164.168 -16.438
-THR 8 129.862 -160.556 1.393 162.314 -157.197
-TYR 9 127.239 -135.784 2.484 149.082 19.200
-LYS 10 126.592 -161.342 2.541 144.945 -76.918
-LEU 11 93.429 -165.432 1.939 165.739 -116.420
-VAL 12 115.467 24.738 1.410 172.426 -66.890
-ILE 13 123.912 -149.743 1.776 167.058 -137.382
-ASN 14 124.685 -118.421 1.684 164.066 -28.212
-GLY 15 102.088 -164.285 0.000 0.000 0.000
-LYS 16 93.523 -66.101 2.541 106.167 59.833
-THR 17 93.497 -15.837 1.393 146.151 -86.838
-LEU 18 125.758 86.925 1.939 164.418 175.452
-LYS 19 124.123 -121.842 2.541 154.767 -92.370
-GLY 20 130.655 -168.363 0.000 161.058 -12.310
-GLU 21 126.527 -86.312 2.254 115.868 19.358
-THR 22 117.622 -11.872 1.393 165.598 -26.627
-THR 23 136.237 -160.992 1.393 132.822 -68.171
-THR 24 112.055 -163.158 1.393 139.860 -144.297
-LYS 25 132.987 -165.823 2.541 173.085 -97.653
-ALA 26 119.049 -131.451 0.743 129.668 -77.865
-VAL 27 90.884 -102.610 1.410 144.716 -80.934
-ASP 28 91.032 47.818 1.709 141.027 -137.590
-ALA 29 89.738 42.141 0.743 123.910 -74.810
-GLU 30 90.133 51.253 2.254 131.454 -51.164
-THR 31 90.044 47.128 1.393 139.488 -107.313
-ALA 32 91.507 40.696 0.743 129.053 -75.961
-GLU 33 90.475 42.622 2.254 162.686 -47.551
-LYS 34 89.964 43.714 2.541 132.828 -49.921
-ALA 35 90.066 44.297 0.743 127.557 -75.306
-PHE 36 90.317 42.241 2.299 139.950 -112.920
-LYS 37 91.211 44.211 2.541 136.322 123.303
-GLN 38 90.628 43.540 2.240 133.245 -89.875
-TYR 39 90.758 56.557 2.484 118.275 -87.172
-ALA 40 91.409 48.666 0.743 126.253 -74.229
-ASN 41 91.273 96.157 1.684 134.411 -152.798
-ASP 42 94.328 49.172 1.709 157.787 2.049
-ASN 43 91.133 112.021 1.684 156.109 -43.847
-GLY 44 90.209 -30.271 0.000 156.261 -44.286
-VAL 45 92.874 -55.776 1.410 168.958 -31.693
-ASP 46 126.749 11.971 1.709 133.092 -4.329
-GLY 47 92.066 -126.909 0.000 163.297 -150.308
-VAL 48 118.174 -47.432 1.410 92.098 -89.682
-TRP 49 123.021 -37.153 2.605 147.318 -111.317
-THR 50 127.274 -177.990 1.393 176.436 -50.436
-TYR 51 126.760 -176.098 2.484 149.115 -177.498
-ASP 52 130.573 -168.018 1.709 146.192 34.370
-ASP 53 120.800 -165.692 1.709 145.715 -114.960
-ALA 54 94.675 -171.786 0.743 129.697 -75.260
-THR 55 90.448 101.760 1.393 138.737 -72.620
-LYS 56 90.633 -13.778 2.541 152.440 -135.326
-THR 57 101.515 -75.103 1.393 161.986 2.161
-PHE 58 127.485 -176.742 2.299 167.434 -177.503
-THR 59 133.537 -164.345 1.393 159.068 0.230
-VAL 60 123.023 -172.263 1.410 165.048 54.453
-THR 61 114.568 -176.032 1.393 136.556 -152.154
-GLU 62 127.833 -159.266 2.254 140.673 -152.182
-D 63 118.450 -109.755 0.000 0.000 0.000
-SUMSL return code: 4
-# of energy evaluations: 143
-# of energy evaluations/sec: 60.811
-Processor 0 is finishing work.
- Total time 2.39277900000000 sec
projects / unres.git / blobdiff