+++ /dev/null
---------------------------------------------------------------------------------
- FILE ASSIGNMENT
---------------------------------------------------------------------------------
- Input file : protA.inp
- Output file : protA.out_LJ000
-
- Sidechain potential file : ../../PARAM/scinter_LJ.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_cryst.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 1565
- compiled Thu Aug 28 00:17:08 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 = ${HOME}/UNRES/NEW/bin/unres_ifc6_cryst_to...
- LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpic...
- CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI -DC...
- ARCH = LINUX
- PP = /lib/cpp -P
- objectCSA = unres_CSA.o arcos.o cartprint.o cha...
- ++++ End of compile info ++++
-
-Potential is LJ , 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: 1.000 Welec: 1.500 Wel_loc 0.000 Wstrain: 1.000
-
- Wtor: 0.086 Wtor_d: 0.000 Wang: 0.104 Wscloc: 0.104 Wcorr: 1.500
-
- Wcorr5: 0.000 Wcorr6: 0.000 Wturn3: 0.000 Wturn4: 0.000 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
-GLN 2 -180.0 180.0
-GLN 3 -180.0 180.0
-ASN 4 -180.0 180.0
-ALA 5 -180.0 180.0
-PHE 6 -180.0 180.0
-TYR 7 -180.0 180.0
-GLU 8 -180.0 180.0
-ILE 9 -180.0 180.0
-LEU 10 -180.0 180.0
-HIS 11 -180.0 180.0
-LEU 12 -180.0 180.0
-PRO 13 -180.0 180.0
-ASN 14 -180.0 180.0
-LEU 15 -180.0 180.0
-ASN 16 -180.0 180.0
-GLU 17 -180.0 180.0
-GLU 18 -180.0 180.0
-GLN 19 -180.0 180.0
-ARG 20 -180.0 180.0
-ASN 21 -180.0 180.0
-GLY 22 -180.0 180.0
-PHE 23 -180.0 180.0
-ILE 24 -180.0 180.0
-GLN 25 -180.0 180.0
-SER 26 -180.0 180.0
-LEU 27 -180.0 180.0
-LYS 28 -180.0 180.0
-ASP 29 -180.0 180.0
-ASP 30 -180.0 180.0
-PRO 31 -180.0 180.0
-SER 32 -180.0 180.0
-GLN 33 -180.0 180.0
-SER 34 -180.0 180.0
-ALA 35 -180.0 180.0
-ASN 36 -180.0 180.0
-LEU 37 -180.0 180.0
-LEU 38 -180.0 180.0
-ALA 39 -180.0 180.0
-GLU 40 -180.0 180.0
-ALA 41 -180.0 180.0
-LYS 42 -180.0 180.0
-LYS 43 -180.0 180.0
-LEU 44 -180.0 180.0
-ASN 45 -180.0 180.0
-ASP 46 -180.0 180.0
-ALA 47 -180.0 180.0
-D 48 -180.0 180.0
- NZ_START= 2 NZ_END= 47
- 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
-GLN 2 0.000 0.000 2.240 125.231 -56.771
-GLN 3 92.422 0.000 2.240 164.979 -160.455
-ASN 4 94.654 102.663 1.684 107.681 -80.278
-ALA 5 95.394 51.388 0.743 127.497 -73.910
-PHE 6 92.468 38.789 2.299 124.280 -26.855
-TYR 7 91.990 45.538 2.484 151.426 6.754
-GLU 8 90.142 45.167 2.254 115.358 -61.732
-ILE 9 88.963 46.966 1.776 133.666 -101.682
-LEU 10 89.861 49.456 1.939 138.585 140.128
-HIS 11 89.504 43.668 2.113 77.934 -100.285
-LEU 12 85.177 57.088 1.939 123.131 -73.525
-PRO 13 90.529 63.162 1.345 104.010 -119.457
-ASN 14 90.662 149.401 1.684 98.795 -83.729
-LEU 15 94.694 77.978 1.939 139.791 -40.442
-ASN 16 93.996 90.459 1.684 152.520 -41.910
-GLU 17 98.265 -57.812 2.254 124.364 118.805
-GLU 18 92.330 -145.431 2.254 139.187 -83.184
-GLN 19 91.230 56.267 2.240 120.042 -64.764
-ARG 20 91.899 46.999 3.020 176.515 -160.347
-ASN 21 93.766 39.835 1.684 142.631 -151.412
-GLY 22 93.274 49.797 0.000 0.000 0.000
-PHE 23 95.600 40.322 2.299 108.184 -87.589
-ILE 24 94.753 36.892 1.776 166.279 169.892
-GLN 25 90.828 43.222 2.240 101.254 -148.477
-SER 26 87.701 53.948 1.150 104.111 -73.573
-LEU 27 86.635 53.141 1.939 112.394 -13.366
-LYS 28 90.453 52.544 2.541 143.243 -110.289
-ASP 29 90.879 49.231 1.709 142.251 -129.944
-ASP 30 92.500 45.147 1.709 110.789 -86.556
-PRO 31 100.221 39.526 1.345 100.904 -129.033
-SER 32 92.959 170.411 1.150 113.336 -78.525
-GLN 33 93.251 62.808 2.240 91.410 -27.146
-SER 34 92.622 52.159 1.150 113.336 -72.440
-ALA 35 94.520 122.246 0.743 129.021 -76.111
-ASN 36 93.727 54.700 1.684 111.754 -82.144
-LEU 37 94.349 44.368 1.939 152.707 -19.960
-LEU 38 92.040 36.912 1.939 158.815 -159.616
-ALA 39 88.121 51.756 0.743 128.136 -76.578
-GLU 40 89.569 51.315 2.254 122.143 -39.455
-ALA 41 89.934 41.701 0.743 130.413 -77.100
-LYS 42 89.729 47.796 2.541 141.127 -141.273
-LYS 43 90.353 49.131 2.541 127.689 -40.557
-LEU 44 89.474 45.910 1.939 139.347 -92.346
-ASN 45 89.339 45.653 1.684 121.886 -134.151
-ASP 46 87.863 63.931 1.709 101.980 -80.736
-ALA 47 92.081 49.298 0.743 128.593 -76.946
-D 48 92.568 98.934 0.000 0.000 0.000
-Energy evaluation or minimization calculation.
-
-Conformations will be energy-minimized.
-********************************************************************************
-
-
-Virtual-chain energies:
-
-EVDW= -1.157927E+02 WEIGHT= 1.000000D+00 (SC-SC)
-EVDW2= 1.766157E+02 WEIGHT= 1.000000D+00 (SC-p)
-EES= -9.045967E+01 WEIGHT= 1.500000D+00 (p-p)
-EBE= -1.027936E+02 WEIGHT= 1.038400D-01 (bending)
-ESC= 7.971537E+01 WEIGHT= 1.038400D-01 (SC local)
-ETORS= 4.774222E+01 WEIGHT= 8.617000D-02 (torsional)
-ETORSD= 8.346316-270 WEIGHT= 0.000000D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -4.781431E+01 WEIGHT= 1.500000D+00 (multi-body)
-ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-EELLO= 0.000000E+00 WEIGHT= 0.000000D+00 (electrostatic-local)
-ETURN3= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 3rd order)
-ETURN4= 0.000000E+00 WEIGHT= 0.000000D+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= -1.448705E+02 (total)
-PP contact map:
- 1 GLN 2 ASN 4
- 2 GLN 2 ALA 5
- 3 GLN 2 PHE 6
- 4 GLN 3 ALA 5
- 5 GLN 3 PHE 6
- 6 GLN 3 TYR 7
- 7 ASN 4 PHE 6
- 8 ASN 4 TYR 7
- 9 ASN 4 GLU 8
- 10 ALA 5 TYR 7
- 11 ALA 5 GLU 8
- 12 ALA 5 ILE 9
- 13 PHE 6 GLU 8
- 14 PHE 6 ILE 9
- 15 PHE 6 LEU 10
- 16 TYR 7 ILE 9
- 17 TYR 7 LEU 10
- 18 TYR 7 HIS 11
- 19 GLU 8 LEU 10
- 20 GLU 8 HIS 11
- 21 ILE 9 HIS 11
- 22 ILE 9 LEU 12
- 23 LEU 10 LEU 12
- 24 HIS 11 PRO 13
- 25 LEU 12 ASN 14
- 26 PRO 13 LEU 15
- 27 PRO 13 ASN 16
- 28 ASN 14 ASN 16
- 29 LEU 15 GLU 17
- 30 ASN 16 GLU 18
- 31 ASN 16 GLN 19
- 32 ASN 16 ARG 20
- 33 GLU 17 GLN 19
- 34 GLU 17 ARG 20
- 35 GLU 17 ASN 21
- 36 GLU 18 ARG 20
- 37 GLU 18 ASN 21
- 38 GLU 18 GLY 22
- 39 GLN 19 ASN 21
- 40 GLN 19 GLY 22
- 41 GLN 19 PHE 23
- 42 ARG 20 GLY 22
- 43 ARG 20 PHE 23
- 44 ARG 20 ILE 24
- 45 ASN 21 PHE 23
- 46 ASN 21 ILE 24
- 47 ASN 21 GLN 25
- 48 GLY 22 ILE 24
- 49 GLY 22 GLN 25
- 50 PHE 23 GLN 25
- 51 PHE 23 SER 26
- 52 ILE 24 SER 26
- 53 ILE 24 LEU 27
- 54 GLN 25 LEU 27
- 55 GLN 25 LYS 28
- 56 GLN 25 ASP 29
- 57 SER 26 LYS 28
- 58 SER 26 ASP 29
- 59 SER 26 ASP 30
- 60 LEU 27 ASP 29
- 61 LEU 27 ASP 30
- 62 LYS 28 ASP 30
- 63 ASP 29 PRO 31
- 64 ASP 30 SER 32
- 65 ASP 30 GLN 33
- 66 PRO 31 GLN 33
- 67 SER 32 SER 34
- 68 GLN 33 ALA 35
- 69 GLN 33 ASN 36
- 70 GLN 33 LEU 37
- 71 SER 34 ASN 36
- 72 SER 34 LEU 37
- 73 SER 34 LEU 38
- 74 ALA 35 LEU 37
- 75 ALA 35 LEU 38
- 76 ALA 35 ALA 39
- 77 ASN 36 LEU 38
- 78 ASN 36 ALA 39
- 79 ASN 36 GLU 40
- 80 LEU 37 ALA 39
- 81 LEU 37 GLU 40
- 82 LEU 37 ALA 41
- 83 LEU 38 GLU 40
- 84 LEU 38 ALA 41
- 85 LEU 38 LYS 42
- 86 ALA 39 ALA 41
- 87 ALA 39 LYS 42
- 88 ALA 39 LYS 43
- 89 GLU 40 LYS 42
- 90 GLU 40 LYS 43
- 91 GLU 40 LEU 44
- 92 ALA 41 LYS 43
- 93 ALA 41 LEU 44
- 94 ALA 41 ASN 45
- 95 LYS 42 LEU 44
- 96 LYS 42 ASN 45
- 97 LYS 43 ASN 45
- 98 LYS 43 ASP 46
- 99 LEU 44 ASP 46
- 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: -64.9618055120381
- VDW energy between peptide-group centers: -24.8371766312840
-
- Electrostatic contacts before pruning:
- 1 GLN 2 ASN 4 -0.75434
- 2 GLN 2 ALA 5 -0.41619
- 3 GLN 3 ALA 5 -1.05001
- 4 GLN 3 PHE 6 -0.62191
- 5 ASN 4 PHE 6 -1.07721
- 6 ASN 4 TYR 7 -0.59006
- 7 ALA 5 TYR 7 -1.20272
- 8 ALA 5 GLU 8 -0.66528
- 9 PHE 6 GLU 8 -1.32722
- 10 PHE 6 ILE 9 -0.62797
- 11 TYR 7 ILE 9 -1.27300
- 12 TYR 7 LEU 10 -0.69963
- 13 GLU 8 LEU 10 -1.40591
- 14 GLU 8 HIS 11 -0.57877
- 15 ILE 9 HIS 11 -1.27642
- 16 LEU 10 LEU 12 -1.04739
- 17 ASN 14 ASN 16 -0.60288
- 18 ASN 16 GLU 18 -0.88976
- 19 ASN 16 GLN 19 -0.37270
- 20 GLU 17 GLN 19 -1.10865
- 21 GLU 17 ARG 20 -0.63496
- 22 GLU 18 ARG 20 -1.13752
- 23 GLU 18 ASN 21 -0.50166
- 24 GLN 19 ASN 21 -0.88384
- 25 GLN 19 GLY 22 -0.45484
- 26 ARG 20 GLY 22 -0.97813
- 27 ARG 20 PHE 23 -0.61459
- 28 ASN 21 PHE 23 -0.97162
- 29 ASN 21 ILE 24 -0.62063
- 30 GLY 22 ILE 24 -1.07083
- 31 GLY 22 GLN 25 -0.49733
- 32 PHE 23 GLN 25 -1.16334
- 33 PHE 23 SER 26 -0.47582
- 34 ILE 24 SER 26 -1.42993
- 35 ILE 24 LEU 27 -0.52661
- 36 GLN 25 LEU 27 -1.28012
- 37 GLN 25 LYS 28 -0.49618
- 38 SER 26 LYS 28 -1.14474
- 39 SER 26 ASP 29 -0.55034
- 40 LEU 27 ASP 29 -1.13839
- 41 LEU 27 ASP 30 -0.54742
- 42 LYS 28 ASP 30 -0.83477
- 43 ASP 30 SER 32 -0.68660
- 44 PRO 31 GLN 33 -0.73398
- 45 GLN 33 ALA 35 -0.75816
- 46 GLN 33 ASN 36 -0.32831
- 47 SER 34 ASN 36 -0.94114
- 48 SER 34 LEU 37 -0.62853
- 49 ALA 35 LEU 37 -1.15856
- 50 ALA 35 LEU 38 -0.62005
- 51 ASN 36 LEU 38 -1.13809
- 52 ASN 36 ALA 39 -0.48835
- 53 LEU 37 ALA 39 -1.28397
- 54 LEU 37 GLU 40 -0.72137
- 55 LEU 38 GLU 40 -1.45364
- 56 LEU 38 ALA 41 -0.78048
- 57 ALA 39 ALA 41 -1.27167
- 58 ALA 39 LYS 42 -0.58135
- 59 GLU 40 LYS 42 -1.21240
- 60 GLU 40 LYS 43 -0.61754
- 61 ALA 41 LYS 43 -1.31396
- 62 ALA 41 LEU 44 -0.73876
- 63 LYS 42 LEU 44 -1.38340
- 64 LYS 42 ASN 45 -0.38838
- 65 LYS 43 ASN 45 -0.96647
- 66 LYS 43 ASP 46 -0.32962
- 67 LEU 44 ASP 46 -1.21303
-
- Electrostatic contacts after pruning:
- 1 GLN 2 ASN 4 -0.75434
- 2 GLN 2 ALA 5 -0.41619
- 3 GLN 3 ALA 5 -1.05001
- 4 GLN 3 PHE 6 -0.62191
- 5 ASN 4 PHE 6 -1.07721
- 6 ASN 4 TYR 7 -0.59006
- 7 ALA 5 TYR 7 -1.20272
- 8 ALA 5 GLU 8 -0.66528
- 9 PHE 6 GLU 8 -1.32722
- 10 PHE 6 ILE 9 -0.62797
- 11 TYR 7 ILE 9 -1.27300
- 12 TYR 7 LEU 10 -0.69963
- 13 GLU 8 LEU 10 -1.40591
- 14 GLU 8 HIS 11 -0.57877
- 15 ILE 9 HIS 11 -1.27642
- 16 LEU 10 LEU 12 -1.04739
- 17 ASN 14 ASN 16 -0.60288
- 18 ASN 16 GLU 18 -0.88976
- 19 ASN 16 GLN 19 -0.37270
- 20 GLU 17 GLN 19 -1.10865
- 21 GLU 17 ARG 20 -0.63496
- 22 GLU 18 ARG 20 -1.13752
- 23 GLU 18 ASN 21 -0.50166
- 24 GLN 19 ASN 21 -0.88384
- 25 GLN 19 GLY 22 -0.45484
- 26 ARG 20 GLY 22 -0.97813
- 27 ARG 20 PHE 23 -0.61459
- 28 ASN 21 PHE 23 -0.97162
- 29 ASN 21 ILE 24 -0.62063
- 30 GLY 22 ILE 24 -1.07083
- 31 GLY 22 GLN 25 -0.49733
- 32 PHE 23 GLN 25 -1.16334
- 33 PHE 23 SER 26 -0.47582
- 34 ILE 24 SER 26 -1.42993
- 35 ILE 24 LEU 27 -0.52661
- 36 GLN 25 LEU 27 -1.28012
- 37 GLN 25 LYS 28 -0.49618
- 38 SER 26 LYS 28 -1.14474
- 39 SER 26 ASP 29 -0.55034
- 40 LEU 27 ASP 29 -1.13839
- 41 LEU 27 ASP 30 -0.54742
- 42 LYS 28 ASP 30 -0.83477
- 43 ASP 30 SER 32 -0.68660
- 44 PRO 31 GLN 33 -0.73398
- 45 GLN 33 ALA 35 -0.75816
- 46 GLN 33 ASN 36 -0.32831
- 47 SER 34 ASN 36 -0.94114
- 48 SER 34 LEU 37 -0.62853
- 49 ALA 35 LEU 37 -1.15856
- 50 ALA 35 LEU 38 -0.62005
- 51 ASN 36 LEU 38 -1.13809
- 52 ASN 36 ALA 39 -0.48835
- 53 LEU 37 ALA 39 -1.28397
- 54 LEU 37 GLU 40 -0.72137
- 55 LEU 38 GLU 40 -1.45364
- 56 LEU 38 ALA 41 -0.78048
- 57 ALA 39 ALA 41 -1.27167
- 58 ALA 39 LYS 42 -0.58135
- 59 GLU 40 LYS 42 -1.21240
- 60 GLU 40 LYS 43 -0.61754
- 61 ALA 41 LYS 43 -1.31396
- 62 ALA 41 LEU 44 -0.73876
- 63 LYS 42 LEU 44 -1.38340
- 64 LYS 42 ASN 45 -0.38838
- 65 LYS 43 ASN 45 -0.96647
- 66 LYS 43 ASP 46 -0.32962
- 67 LEU 44 ASP 46 -1.21303
-Helix 1 1 12
-Helix 2 16 30
-Helix 3 33 46
- UNRES seq:
- helix 2 13
- helix 17 31
- helix 34 47
- #OVERLAPing residues 0
-
- #OVERLAPing all corrected after 1 random generation
-PP contact map:
- 1 GLN 2 ASN 4
- 2 GLN 2 ALA 5
- 3 GLN 2 PHE 6
- 4 GLN 3 ALA 5
- 5 GLN 3 PHE 6
- 6 GLN 3 TYR 7
- 7 ASN 4 PHE 6
- 8 ASN 4 TYR 7
- 9 ASN 4 GLU 8
- 10 ALA 5 TYR 7
- 11 ALA 5 GLU 8
- 12 ALA 5 ILE 9
- 13 PHE 6 GLU 8
- 14 PHE 6 ILE 9
- 15 PHE 6 LEU 10
- 16 TYR 7 ILE 9
- 17 TYR 7 LEU 10
- 18 TYR 7 HIS 11
- 19 GLU 8 LEU 10
- 20 GLU 8 HIS 11
- 21 ILE 9 HIS 11
- 22 ILE 9 LEU 12
- 23 LEU 10 LEU 12
- 24 HIS 11 PRO 13
- 25 LEU 12 ASN 14
- 26 PRO 13 LEU 15
- 27 PRO 13 ASN 16
- 28 ASN 14 ASN 16
- 29 LEU 15 GLU 17
- 30 LEU 15 GLN 19
- 31 ASN 16 GLU 18
- 32 ASN 16 GLN 19
- 33 ASN 16 ARG 20
- 34 GLU 17 GLN 19
- 35 GLU 17 ARG 20
- 36 GLU 17 ASN 21
- 37 GLU 18 ARG 20
- 38 GLU 18 ASN 21
- 39 GLU 18 GLY 22
- 40 GLN 19 ASN 21
- 41 GLN 19 GLY 22
- 42 GLN 19 PHE 23
- 43 ARG 20 GLY 22
- 44 ARG 20 PHE 23
- 45 ARG 20 ILE 24
- 46 ASN 21 PHE 23
- 47 ASN 21 ILE 24
- 48 ASN 21 GLN 25
- 49 GLY 22 ILE 24
- 50 GLY 22 GLN 25
- 51 PHE 23 GLN 25
- 52 PHE 23 SER 26
- 53 ILE 24 SER 26
- 54 ILE 24 LEU 27
- 55 GLN 25 LEU 27
- 56 GLN 25 LYS 28
- 57 GLN 25 ASP 29
- 58 SER 26 LYS 28
- 59 SER 26 ASP 29
- 60 SER 26 ASP 30
- 61 LEU 27 ASP 29
- 62 LEU 27 ASP 30
- 63 LYS 28 ASP 30
- 64 ASP 29 PRO 31
- 65 ASP 30 SER 32
- 66 ASP 30 GLN 33
- 67 PRO 31 GLN 33
- 68 SER 32 SER 34
- 69 GLN 33 ALA 35
- 70 GLN 33 ASN 36
- 71 GLN 33 LEU 37
- 72 SER 34 ASN 36
- 73 SER 34 LEU 37
- 74 SER 34 LEU 38
- 75 ALA 35 LEU 37
- 76 ALA 35 LEU 38
- 77 ALA 35 ALA 39
- 78 ASN 36 LEU 38
- 79 ASN 36 ALA 39
- 80 ASN 36 GLU 40
- 81 LEU 37 ALA 39
- 82 LEU 37 GLU 40
- 83 LEU 37 ALA 41
- 84 LEU 38 GLU 40
- 85 LEU 38 ALA 41
- 86 LEU 38 LYS 42
- 87 ALA 39 ALA 41
- 88 ALA 39 LYS 42
- 89 ALA 39 LYS 43
- 90 GLU 40 LYS 42
- 91 GLU 40 LYS 43
- 92 GLU 40 LEU 44
- 93 ALA 41 LYS 43
- 94 ALA 41 LEU 44
- 95 ALA 41 ASN 45
- 96 LYS 42 LEU 44
- 97 LYS 42 ASN 45
- 98 LYS 43 ASN 45
- 99 LYS 43 ASP 46
-100 LEU 44 ASP 46
- 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: -64.8656851290132
- VDW energy between peptide-group centers: -24.8625713820566
-
- Electrostatic contacts before pruning:
- 1 GLN 2 ASN 4 -0.75197
- 2 GLN 2 ALA 5 -0.41743
- 3 GLN 3 ALA 5 -1.04923
- 4 GLN 3 PHE 6 -0.62025
- 5 ASN 4 PHE 6 -1.07342
- 6 ASN 4 TYR 7 -0.58701
- 7 ALA 5 TYR 7 -1.19974
- 8 ALA 5 GLU 8 -0.66642
- 9 PHE 6 GLU 8 -1.32504
- 10 PHE 6 ILE 9 -0.63349
- 11 TYR 7 ILE 9 -1.27323
- 12 TYR 7 LEU 10 -0.70076
- 13 GLU 8 LEU 10 -1.40330
- 14 GLU 8 HIS 11 -0.57926
- 15 ILE 9 HIS 11 -1.27809
- 16 LEU 10 LEU 12 -1.03834
- 17 ASN 14 ASN 16 -0.60943
- 18 ASN 16 GLU 18 -0.89197
- 19 ASN 16 GLN 19 -0.37608
- 20 GLU 17 GLN 19 -1.10408
- 21 GLU 17 ARG 20 -0.63117
- 22 GLU 18 ARG 20 -1.13210
- 23 GLU 18 ASN 21 -0.50550
- 24 GLN 19 ASN 21 -0.88338
- 25 GLN 19 GLY 22 -0.45289
- 26 ARG 20 GLY 22 -0.96113
- 27 ARG 20 PHE 23 -0.60484
- 28 ASN 21 PHE 23 -0.96816
- 29 ASN 21 ILE 24 -0.62155
- 30 GLY 22 ILE 24 -1.07266
- 31 GLY 22 GLN 25 -0.49941
- 32 PHE 23 GLN 25 -1.16459
- 33 PHE 23 SER 26 -0.47545
- 34 ILE 24 SER 26 -1.42670
- 35 ILE 24 LEU 27 -0.52559
- 36 GLN 25 LEU 27 -1.27872
- 37 GLN 25 LYS 28 -0.49450
- 38 SER 26 LYS 28 -1.14240
- 39 SER 26 ASP 29 -0.54775
- 40 LEU 27 ASP 29 -1.13685
- 41 LEU 27 ASP 30 -0.54667
- 42 LYS 28 ASP 30 -0.83112
- 43 ASP 30 SER 32 -0.68148
- 44 PRO 31 GLN 33 -0.73493
- 45 GLN 33 ALA 35 -0.75133
- 46 GLN 33 ASN 36 -0.32503
- 47 SER 34 ASN 36 -0.94378
- 48 SER 34 LEU 37 -0.62901
- 49 ALA 35 LEU 37 -1.15720
- 50 ALA 35 LEU 38 -0.61756
- 51 ASN 36 LEU 38 -1.13496
- 52 ASN 36 ALA 39 -0.48777
- 53 LEU 37 ALA 39 -1.28374
- 54 LEU 37 GLU 40 -0.72289
- 55 LEU 38 GLU 40 -1.45459
- 56 LEU 38 ALA 41 -0.78055
- 57 ALA 39 ALA 41 -1.26937
- 58 ALA 39 LYS 42 -0.57896
- 59 GLU 40 LYS 42 -1.21073
- 60 GLU 40 LYS 43 -0.61672
- 61 ALA 41 LYS 43 -1.31347
- 62 ALA 41 LEU 44 -0.73709
- 63 LYS 42 LEU 44 -1.38097
- 64 LYS 42 ASN 45 -0.38538
- 65 LYS 43 ASN 45 -0.96403
- 66 LYS 43 ASP 46 -0.32907
- 67 LEU 44 ASP 46 -1.21945
-
- Electrostatic contacts after pruning:
- 1 GLN 2 ASN 4 -0.75197
- 2 GLN 2 ALA 5 -0.41743
- 3 GLN 3 ALA 5 -1.04923
- 4 GLN 3 PHE 6 -0.62025
- 5 ASN 4 PHE 6 -1.07342
- 6 ASN 4 TYR 7 -0.58701
- 7 ALA 5 TYR 7 -1.19974
- 8 ALA 5 GLU 8 -0.66642
- 9 PHE 6 GLU 8 -1.32504
- 10 PHE 6 ILE 9 -0.63349
- 11 TYR 7 ILE 9 -1.27323
- 12 TYR 7 LEU 10 -0.70076
- 13 GLU 8 LEU 10 -1.40330
- 14 GLU 8 HIS 11 -0.57926
- 15 ILE 9 HIS 11 -1.27809
- 16 LEU 10 LEU 12 -1.03834
- 17 ASN 14 ASN 16 -0.60943
- 18 ASN 16 GLU 18 -0.89197
- 19 ASN 16 GLN 19 -0.37608
- 20 GLU 17 GLN 19 -1.10408
- 21 GLU 17 ARG 20 -0.63117
- 22 GLU 18 ARG 20 -1.13210
- 23 GLU 18 ASN 21 -0.50550
- 24 GLN 19 ASN 21 -0.88338
- 25 GLN 19 GLY 22 -0.45289
- 26 ARG 20 GLY 22 -0.96113
- 27 ARG 20 PHE 23 -0.60484
- 28 ASN 21 PHE 23 -0.96816
- 29 ASN 21 ILE 24 -0.62155
- 30 GLY 22 ILE 24 -1.07266
- 31 GLY 22 GLN 25 -0.49941
- 32 PHE 23 GLN 25 -1.16459
- 33 PHE 23 SER 26 -0.47545
- 34 ILE 24 SER 26 -1.42670
- 35 ILE 24 LEU 27 -0.52559
- 36 GLN 25 LEU 27 -1.27872
- 37 GLN 25 LYS 28 -0.49450
- 38 SER 26 LYS 28 -1.14240
- 39 SER 26 ASP 29 -0.54775
- 40 LEU 27 ASP 29 -1.13685
- 41 LEU 27 ASP 30 -0.54667
- 42 LYS 28 ASP 30 -0.83112
- 43 ASP 30 SER 32 -0.68148
- 44 PRO 31 GLN 33 -0.73493
- 45 GLN 33 ALA 35 -0.75133
- 46 GLN 33 ASN 36 -0.32503
- 47 SER 34 ASN 36 -0.94378
- 48 SER 34 LEU 37 -0.62901
- 49 ALA 35 LEU 37 -1.15720
- 50 ALA 35 LEU 38 -0.61756
- 51 ASN 36 LEU 38 -1.13496
- 52 ASN 36 ALA 39 -0.48777
- 53 LEU 37 ALA 39 -1.28374
- 54 LEU 37 GLU 40 -0.72289
- 55 LEU 38 GLU 40 -1.45459
- 56 LEU 38 ALA 41 -0.78055
- 57 ALA 39 ALA 41 -1.26937
- 58 ALA 39 LYS 42 -0.57896
- 59 GLU 40 LYS 42 -1.21073
- 60 GLU 40 LYS 43 -0.61672
- 61 ALA 41 LYS 43 -1.31347
- 62 ALA 41 LEU 44 -0.73709
- 63 LYS 42 LEU 44 -1.38097
- 64 LYS 42 ASN 45 -0.38538
- 65 LYS 43 ASN 45 -0.96403
- 66 LYS 43 ASP 46 -0.32907
- 67 LEU 44 ASP 46 -1.21945
-Helix 1 1 12
-Helix 2 16 30
-Helix 3 33 46
- UNRES seq:
- helix 2 13
- helix 17 31
- helix 34 47
-
-Virtual-chain energies:
-
-EVDW= -1.158417E+02 WEIGHT= 1.000000D+00 (SC-SC)
-EVDW2= 1.763858E+02 WEIGHT= 1.000000D+00 (SC-p)
-EES= -9.038752E+01 WEIGHT= 1.500000D+00 (p-p)
-EBE= -1.027600E+02 WEIGHT= 1.038400D-01 (bending)
-ESC= 8.027690E+01 WEIGHT= 1.038400D-01 (SC local)
-ETORS= 4.779044E+01 WEIGHT= 8.617000D-02 (torsional)
-ETORSD= 0.000000E+00 WEIGHT= 0.000000D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -4.775090E+01 WEIGHT= 1.500000D+00 (multi-body)
-ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-EELLO= 0.000000E+00 WEIGHT= 0.000000D+00 (electrostatic-local)
-ETURN3= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 3rd order)
-ETURN4= 0.000000E+00 WEIGHT= 0.000000D+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= -1.448800E+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
-GLN 2 0.000 0.000 2.240 125.446 -56.746
-GLN 3 92.431 0.000 2.240 164.910 -164.540
-ASN 4 94.823 102.783 1.684 107.602 -80.366
-ALA 5 95.398 51.193 0.743 127.526 -73.856
-PHE 6 92.510 38.718 2.299 124.552 -25.883
-TYR 7 92.012 45.574 2.484 151.332 6.751
-GLU 8 90.171 45.178 2.254 115.190 -62.041
-ILE 9 89.065 46.770 1.776 133.717 -101.411
-LEU 10 89.868 49.231 1.939 137.553 137.823
-HIS 11 89.484 43.788 2.113 77.748 -100.252
-LEU 12 85.258 56.931 1.939 123.146 -73.226
-PRO 13 90.506 63.410 1.345 103.784 -118.766
-ASN 14 90.727 149.520 1.684 98.815 -83.734
-LEU 15 94.820 77.860 1.939 139.882 -40.385
-ASN 16 94.018 91.134 1.684 152.384 -41.951
-GLU 17 98.198 -57.388 2.254 124.350 118.797
-GLU 18 92.363 -144.680 2.254 139.177 -83.169
-GLN 19 91.321 55.929 2.240 120.354 -64.868
-ARG 20 91.954 46.888 3.020 176.471 166.977
-ASN 21 93.780 39.930 1.684 142.639 -151.086
-GLY 22 93.559 49.204 0.000 0.000 0.000
-PHE 23 95.676 40.426 2.299 108.421 -87.476
-ILE 24 94.777 36.841 1.776 166.155 168.594
-GLN 25 90.809 43.121 2.240 101.198 -148.726
-SER 26 87.694 53.952 1.150 104.009 -73.516
-LEU 27 86.691 53.143 1.939 112.493 -13.347
-LYS 28 90.433 52.526 2.541 143.363 -110.018
-ASP 29 90.905 49.314 1.709 142.396 -130.004
-ASP 30 92.499 45.158 1.709 110.520 -86.595
-PRO 31 100.366 39.404 1.345 100.942 -129.016
-SER 32 92.986 170.339 1.150 113.463 -78.519
-GLN 33 93.306 62.988 2.240 91.571 -27.744
-SER 34 92.632 51.967 1.150 113.354 -72.543
-ALA 35 94.624 122.303 0.743 129.111 -76.152
-ASN 36 93.711 54.954 1.684 111.654 -82.071
-LEU 37 94.291 44.391 1.939 152.832 -20.415
-LEU 38 92.111 36.951 1.939 158.746 -159.670
-ALA 39 88.117 51.746 0.743 128.147 -76.601
-GLU 40 89.583 51.305 2.254 122.000 -39.687
-ALA 41 89.936 41.633 0.743 130.407 -77.114
-LYS 42 89.751 47.829 2.541 141.074 -141.488
-LYS 43 90.340 49.175 2.541 127.706 -40.581
-LEU 44 89.509 45.881 1.939 139.262 -92.831
-ASN 45 89.320 45.701 1.684 122.054 -134.484
-ASP 46 87.844 64.094 1.709 101.896 -80.552
-ALA 47 91.998 49.266 0.743 128.516 -76.974
-D 48 92.618 99.003 0.000 0.000 0.000
-SUMSL return code: 4
-# of energy evaluations: 654
-# of energy evaluations/sec: 185.279
-Processor 0 is finishing work.
- Total time 3.55270400000000 sec
projects / unres.git / blobdiff