+++ /dev/null
---------------------------------------------------------------------------------
- FILE ASSIGNMENT
---------------------------------------------------------------------------------
- Input file : t0105.inp
- Output file : t0105.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: -7203457. -7203457
- MPI: node= 0 iseed(4)= 0 0 -109
- -60032
- ran_num 0.518891601872794
-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: 1.107 Welec: 0.700 Wel_loc 2.500 Wstrain: 1.000
-
- Wtor: 3.361 Wtor_d: 0.000 Wang: 0.808 Wscloc: 1.919 Wcorr: 2.500
-
- Wcorr5: 0.999 Wcorr6: 0.462 Wturn3: 1.801 Wturn4: 4.354 Wturn6: 0.100
-
-
-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
-ASP 2 -180.0 180.0
-GLU 3 -180.0 180.0
-ASN 4 -180.0 180.0
-ILE 5 -180.0 180.0
-ASN 6 -180.0 180.0
-PHE 7 -180.0 180.0
-LYS 8 -180.0 180.0
-GLN 9 -180.0 180.0
-SER 10 -180.0 180.0
-GLU 11 -180.0 180.0
-LEU 12 -180.0 180.0
-PRO 13 -180.0 180.0
-VAL 14 -180.0 180.0
-THR 15 -180.0 180.0
-CYS 16 -180.0 180.0
-GLY 17 -180.0 180.0
-GLU 18 -180.0 180.0
-VAL 19 -180.0 180.0
-LYS 20 -180.0 180.0
-GLY 21 -180.0 180.0
-THR 22 -180.0 180.0
-LEU 23 -180.0 180.0
-TYR 24 -180.0 180.0
-LYS 25 -180.0 180.0
-GLU 26 -180.0 180.0
-ARG 27 -180.0 180.0
-PHE 28 -180.0 180.0
-LYS 29 -180.0 180.0
-GLN 30 -180.0 180.0
-GLY 31 -180.0 180.0
-THR 32 -180.0 180.0
-SER 33 -180.0 180.0
-LYS 34 -180.0 180.0
-LYS 35 -180.0 180.0
-CYS 36 -180.0 180.0
-ILE 37 -180.0 180.0
-GLN 38 -180.0 180.0
-SER 39 -180.0 180.0
-GLU 40 -180.0 180.0
-ASP 41 -180.0 180.0
-LYS 42 -180.0 180.0
-LYS 43 -180.0 180.0
-TRP 44 -180.0 180.0
-PHE 45 -180.0 180.0
-THR 46 -180.0 180.0
-PRO 47 -180.0 180.0
-ARG 48 -180.0 180.0
-GLU 49 -180.0 180.0
-PHE 50 -180.0 180.0
-GLU 51 -180.0 180.0
-ILE 52 -180.0 180.0
-GLU 53 -180.0 180.0
-GLY 54 -180.0 180.0
-ASP 55 -180.0 180.0
-ARG 56 -180.0 180.0
-GLY 57 -180.0 180.0
-ALA 58 -180.0 180.0
-SER 59 -180.0 180.0
-LYS 60 -180.0 180.0
-ASN 61 -180.0 180.0
-TRP 62 -180.0 180.0
-LYS 63 -180.0 180.0
-LEU 64 -180.0 180.0
-SER 65 -180.0 180.0
-ILE 66 -180.0 180.0
-ARG 67 -180.0 180.0
-CYS 68 -180.0 180.0
-GLY 69 -180.0 180.0
-GLY 70 -180.0 180.0
-TYR 71 -180.0 180.0
-THR 72 -180.0 180.0
-LEU 73 -180.0 180.0
-LYS 74 -180.0 180.0
-VAL 75 -180.0 180.0
-LEU 76 -180.0 180.0
-MET 77 -180.0 180.0
-GLU 78 -180.0 180.0
-ASN 79 -180.0 180.0
-LYS 80 -180.0 180.0
-PHE 81 -180.0 180.0
-LEU 82 -180.0 180.0
-PRO 83 -180.0 180.0
-GLU 84 -180.0 180.0
-PRO 85 -180.0 180.0
-PRO 86 -180.0 180.0
-SER 87 -180.0 180.0
-THR 88 -180.0 180.0
-ARG 89 -180.0 180.0
-LYS 90 -180.0 180.0
-LYS 91 -180.0 180.0
-VAL 92 -180.0 180.0
-THR 93 -180.0 180.0
-ILE 94 -180.0 180.0
-LYS 95 -180.0 180.0
-D 96 -180.0 180.0
- NZ_START= 2 NZ_END= 95
- 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
-ASP 2 0.000 0.000 1.709 143.360 -124.959
-GLU 3 92.731 0.000 2.254 137.015 -85.473
-ASN 4 97.047 51.565 1.684 152.444 -21.038
-ILE 5 113.684 -176.329 1.776 165.579 -111.541
-ASN 6 120.674 -149.496 1.684 112.407 -83.744
-PHE 7 116.090 -155.438 2.299 149.128 -177.356
-LYS 8 117.995 174.713 2.541 140.454 -112.603
-GLN 9 94.529 -175.509 2.240 137.347 -110.639
-SER 10 93.027 150.683 1.150 115.775 -75.940
-GLU 11 88.972 -77.745 2.254 133.069 -83.859
-LEU 12 96.749 66.377 1.939 152.095 -27.298
-PRO 13 108.980 -127.415 1.345 122.428 -130.157
-VAL 14 120.435 -176.258 1.410 142.298 -73.333
-THR 15 94.287 -178.231 1.393 143.673 -92.174
-CYS 16 132.013 -176.364 1.237 159.247 -120.551
-GLY 17 133.419 -136.820 0.000 0.000 0.000
-GLU 18 107.107 -76.788 2.254 133.571 -84.328
-VAL 19 94.844 -9.265 1.410 142.745 -73.837
-LYS 20 94.965 172.039 2.541 139.134 -101.173
-GLY 21 93.669 -108.534 0.000 0.000 0.000
-THR 22 94.130 42.743 1.393 141.893 -74.142
-LEU 23 93.666 65.802 1.939 150.567 -29.920
-TYR 24 107.542 -178.193 2.484 149.083 176.340
-LYS 25 124.494 -148.248 2.541 141.628 -121.567
-GLU 26 97.107 -170.017 2.254 135.887 -82.790
-ARG 27 97.028 -166.416 3.020 158.175 177.984
-PHE 28 124.000 -174.362 2.299 142.548 -6.679
-LYS 29 115.185 -161.081 2.541 138.834 -83.218
-GLN 30 93.569 -154.577 2.240 137.494 -103.026
-GLY 31 93.049 -88.086 0.000 0.000 0.000
-THR 32 95.782 8.114 1.393 167.465 -65.091
-SER 33 120.790 69.542 1.150 123.167 -80.119
-LYS 34 125.409 -150.296 2.541 151.962 -101.726
-LYS 35 118.643 -164.912 2.541 139.175 -65.604
-CYS 36 95.677 -167.521 1.237 160.814 -114.635
-ILE 37 127.223 -178.957 1.776 167.970 -132.972
-GLN 38 118.037 -158.401 2.240 136.085 -100.659
-SER 39 93.365 -161.417 1.150 116.437 -76.993
-GLU 40 92.848 90.715 2.254 133.183 -85.472
-ASP 41 96.928 -13.966 1.709 141.764 -120.379
-LYS 42 89.369 -94.970 2.541 139.297 -109.748
-LYS 43 96.836 166.679 2.541 158.317 -112.706
-TRP 44 127.412 -176.742 2.605 135.912 -26.840
-PHE 45 110.986 -159.733 2.299 152.588 -174.684
-THR 46 117.101 -172.006 1.393 145.578 -81.354
-PRO 47 141.251 173.534 1.345 122.225 -131.912
-ARG 48 116.749 -171.912 3.020 137.008 -167.272
-GLU 49 95.937 179.562 2.254 132.913 -87.818
-PHE 50 93.897 105.226 2.299 138.862 -14.780
-GLU 51 94.968 82.569 2.254 132.342 -87.758
-ILE 52 94.576 109.783 1.776 165.678 -128.715
-GLU 53 119.897 89.301 2.254 132.333 -93.524
-GLY 54 94.326 -162.032 0.000 0.000 0.000
-ASP 55 95.134 52.417 1.709 145.262 -128.646
-ARG 56 95.344 46.461 3.020 143.618 -125.157
-GLY 57 110.653 101.809 0.000 0.000 0.000
-ALA 58 112.120 164.023 0.743 129.489 -76.341
-SER 59 93.864 -6.195 1.150 118.840 -77.956
-LYS 60 108.205 -158.647 2.541 144.352 -99.573
-ASN 61 95.550 -174.571 1.684 146.272 -139.834
-TRP 62 100.425 -167.419 2.605 155.999 173.356
-LYS 63 117.631 -170.356 2.541 138.317 -91.312
-LEU 64 94.019 178.208 1.939 160.503 -151.852
-SER 65 123.021 178.840 1.150 116.794 -76.544
-ILE 66 94.679 -165.712 1.776 165.284 -135.925
-ARG 67 123.550 -174.298 3.020 142.516 -133.916
-CYS 68 98.013 -162.857 1.237 161.023 -126.668
-GLY 69 132.895 172.686 0.000 162.215 -126.479
-GLY 70 92.520 -13.962 0.000 0.000 0.000
-TYR 71 92.823 -45.029 2.484 106.191 -84.439
-THR 72 134.234 91.678 1.393 137.633 -90.979
-LEU 73 120.839 -122.476 1.939 160.897 -137.455
-LYS 74 118.432 -172.403 2.541 141.660 -105.200
-VAL 75 94.849 -163.497 1.410 168.641 -78.035
-LEU 76 119.052 -172.513 1.939 149.452 -32.474
-MET 77 102.913 -168.008 2.142 159.359 -121.333
-GLU 78 122.864 176.969 2.254 128.151 -112.440
-ASN 79 96.602 -173.104 1.684 145.418 -149.979
-LYS 80 96.014 -172.911 2.541 137.358 -95.678
-PHE 81 95.801 -173.217 2.299 153.502 171.150
-LEU 82 126.222 175.282 1.939 154.333 -24.970
-PRO 83 111.575 -121.512 1.345 122.642 -131.372
-GLU 84 118.946 -127.853 2.254 131.951 -90.106
-PRO 85 94.071 56.053 1.345 119.042 -123.718
-PRO 86 123.620 78.435 1.345 100.552 -110.901
-SER 87 92.741 -170.992 1.150 116.158 -76.326
-THR 88 92.555 65.937 1.393 141.917 -74.048
-ARG 89 93.113 75.823 3.020 138.177 -125.799
-LYS 90 92.171 85.677 2.541 138.325 -88.478
-LYS 91 93.640 97.060 2.541 138.727 -88.019
-VAL 92 93.288 83.145 1.410 142.539 -73.704
-THR 93 93.406 77.603 1.393 141.909 -74.391
-ILE 94 93.846 114.327 1.776 140.107 -85.382
-LYS 95 91.796 116.285 2.541 137.880 -107.981
-D 96 94.569 86.456 0.000 0.000 0.000
-Energy evaluation or minimization calculation.
-
-Conformations will be energy-minimized.
-********************************************************************************
-
-
-Virtual-chain energies:
-
-EVDW= -2.126617E+02 WEIGHT= 1.000000D+00 (SC-SC)
-EVDW2= 4.165144E+02 WEIGHT= 1.106840D+00 (SC-p)
-EES= -1.282038E+02 WEIGHT= 7.000000D-01 (p-p)
-EBE= -1.083384E+02 WEIGHT= 8.077500D-01 (bending)
-ESC= -1.260386E+01 WEIGHT= 1.919390D+00 (SC local)
-ETORS= 1.882895E+01 WEIGHT= 3.360700D+00 (torsional)
-ETORSD= 3.620230E+00 WEIGHT= 0.000000D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.261988E+01 WEIGHT= 2.500000D+00 (multi-body)
-ECORR5= -4.307247E+01 WEIGHT= 9.994900D-01 (multi-body)
-ECORR6= -1.893374E+02 WEIGHT= 4.624700D-01 (multi-body)
-EELLO= -4.206749E+01 WEIGHT= 2.500000D+00 (electrostatic-local)
-ETURN3= 1.253592E+00 WEIGHT= 1.801210D+00 (turns, 3rd order)
-ETURN4= -9.908652E+00 WEIGHT= 4.353770D+00 (turns, 4th order)
-ETURN6= -6.209570E-02 WEIGHT= 1.000000D-01 (turns, 6th order)
-EDIHC= 0.000000E+00 (dihedral angle constraints)
-ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
-ETOT= -3.230333E+02 (total)
-PP contact map:
- 1 ASP 2 CYS 16
- 2 GLU 3 THR 15
- 3 GLU 3 CYS 16
- 4 ASN 4 VAL 14
- 5 ASN 4 THR 15
- 6 ASN 4 CYS 16
- 7 ILE 5 PRO 13
- 8 ILE 5 VAL 14
- 9 ILE 5 THR 15
- 10 ASN 6 LEU 12
- 11 ASN 6 PRO 13
- 12 ASN 6 VAL 14
- 13 PHE 7 GLN 9
- 14 PHE 7 GLU 11
- 15 PHE 7 LEU 12
- 16 PHE 7 PRO 13
- 17 LYS 8 SER 10
- 18 LYS 8 GLU 11
- 19 LYS 8 LEU 12
- 20 GLN 9 GLU 11
- 21 SER 10 LEU 12
- 22 CYS 16 GLU 18
- 23 GLY 17 VAL 19
- 24 GLU 18 LYS 20
- 25 GLU 18 GLY 21
- 26 GLU 18 THR 22
- 27 VAL 19 GLY 21
- 28 VAL 19 THR 22
- 29 LYS 20 THR 22
- 30 GLY 21 LEU 23
- 31 THR 22 ILE 37
- 32 THR 22 GLN 38
- 33 LEU 23 CYS 36
- 34 LEU 23 ILE 37
- 35 TYR 24 GLU 26
- 36 TYR 24 LYS 35
- 37 TYR 24 CYS 36
- 38 TYR 24 ILE 37
- 39 LYS 25 LYS 34
- 40 LYS 25 LYS 35
- 41 LYS 25 CYS 36
- 42 GLU 26 SER 33
- 43 GLU 26 LYS 34
- 44 GLU 26 LYS 35
- 45 ARG 27 LYS 29
- 46 ARG 27 THR 32
- 47 ARG 27 SER 33
- 48 ARG 27 LYS 34
- 49 PHE 28 GLN 30
- 50 PHE 28 GLY 31
- 51 PHE 28 THR 32
- 52 PHE 28 SER 33
- 53 LYS 29 GLY 31
- 54 LYS 29 THR 32
- 55 GLN 30 THR 32
- 56 THR 32 PHE 45
- 57 THR 32 THR 46
- 58 SER 33 TRP 44
- 59 SER 33 PHE 45
- 60 SER 33 THR 46
- 61 LYS 34 LYS 43
- 62 LYS 34 TRP 44
- 63 LYS 34 PHE 45
- 64 LYS 35 LYS 42
- 65 LYS 35 LYS 43
- 66 LYS 35 TRP 44
- 67 CYS 36 GLN 38
- 68 CYS 36 ASP 41
- 69 CYS 36 LYS 42
- 70 CYS 36 LYS 43
- 71 ILE 37 SER 39
- 72 ILE 37 GLU 40
- 73 ILE 37 ASP 41
- 74 ILE 37 LYS 42
- 75 GLN 38 GLU 40
- 76 GLN 38 ASP 41
- 77 SER 39 ASP 41
- 78 GLU 40 LYS 42
- 79 GLU 40 GLY 70
- 80 GLU 40 TYR 71
- 81 ASP 41 TYR 71
- 82 ASP 41 THR 72
- 83 LYS 42 TYR 71
- 84 LYS 42 THR 72
- 85 LYS 42 LEU 73
- 86 LYS 43 THR 72
- 87 LYS 43 LEU 73
- 88 LYS 43 LYS 74
- 89 TRP 44 LEU 73
- 90 TRP 44 LYS 74
- 91 TRP 44 VAL 75
- 92 PHE 45 LYS 74
- 93 PHE 45 VAL 75
- 94 PHE 45 LEU 76
- 95 THR 46 VAL 75
- 96 THR 46 LEU 76
- 97 THR 46 MET 77
- 98 PRO 47 GLU 49
- 99 ARG 48 PHE 50
-100 GLU 49 GLU 51
-101 PHE 50 ILE 52
-102 ILE 52 GLY 54
-103 ILE 52 ASP 55
-104 GLU 53 ASP 55
-105 GLY 54 ARG 56
-106 ARG 56 ALA 58
-107 ARG 56 LYS 80
-108 ARG 56 PHE 81
-109 GLY 57 SER 59
-110 GLY 57 LYS 80
-111 GLY 57 PHE 81
-112 GLY 57 LEU 82
-113 ALA 58 LYS 60
-114 ALA 58 ASN 79
-115 ALA 58 LYS 80
-116 ALA 58 PHE 81
-117 SER 59 ASN 61
-118 SER 59 GLU 78
-119 SER 59 ASN 79
-120 SER 59 LYS 80
-121 LYS 60 MET 77
-122 LYS 60 GLU 78
-123 LYS 60 ASN 79
-124 ASN 61 LYS 63
-125 ASN 61 LEU 76
-126 ASN 61 MET 77
-127 ASN 61 GLU 78
-128 TRP 62 VAL 75
-129 TRP 62 LEU 76
-130 TRP 62 MET 77
-131 LYS 63 LYS 74
-132 LYS 63 VAL 75
-133 LYS 63 LEU 76
-134 LEU 64 LEU 73
-135 LEU 64 LYS 74
-136 LEU 64 VAL 75
-137 SER 65 THR 72
-138 SER 65 LEU 73
-139 SER 65 LYS 74
-140 ILE 66 TYR 71
-141 ILE 66 THR 72
-142 ILE 66 LEU 73
-143 ARG 67 GLY 69
-144 ARG 67 GLY 70
-145 ARG 67 TYR 71
-146 ARG 67 THR 72
-147 CYS 68 GLY 70
-148 CYS 68 TYR 71
-149 GLY 69 TYR 71
-150 MET 77 ASN 79
-151 GLU 78 LYS 80
-152 LEU 82 GLU 84
-153 PRO 83 PRO 85
-154 PRO 85 SER 87
-155 PRO 85 THR 88
-156 PRO 86 THR 88
-157 SER 87 ARG 89
-158 THR 88 LYS 90
-159 ARG 89 LYS 91
-160 LYS 90 VAL 92
-161 LYS 91 THR 93
-162 VAL 92 ILE 94
- Hairpins:
-
-ASP 2 GLU 3 ASN 4 ILE 5 ASN 6 PHE 7 LYS 8
-CYS 16 THR 15 VAL 14 PRO 13 LEU 12 GLU 11 SER 10
-
-ASN 4 ILE 5 ASN 6 PHE 7 LYS 8 GLN 9
-CYS 16 THR 15 VAL 14 PRO 13 LEU 12 GLU 11
-
-THR 22 LEU 23 TYR 24 LYS 25 GLU 26 ARG 27 PHE 28 LYS 29
-GLN 38 ILE 37 CYS 36 LYS 35 LYS 34 SER 33 THR 32 GLY 31
-
-THR 32 SER 33 LYS 34 LYS 35 CYS 36 ILE 37 GLN 38
-THR 46 PHE 45 TRP 44 LYS 43 LYS 42 ASP 41 GLU 40
-
-GLY 57 ALA 58 SER 59 LYS 60 ASN 61 TRP 62 LYS 63 LEU 64 SER 65 ILE 66 ARG 67 CYS 68
-PHE 81 LYS 80 ASN 79 GLU 78 MET 77 LEU 76 VAL 75 LYS 74 LEU 73 THR 72 TYR 71 GLY 70
-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: -85.9449671817419
- VDW energy between peptide-group centers: -41.1906650432403
-
- Electrostatic contacts before pruning:
- 1 GLU 3 CYS 16 -0.88582
- 2 ASN 4 VAL 14 -0.31686
- 3 ASN 4 THR 15 -1.60804
- 4 ILE 5 VAL 14 -1.40037
- 5 ASN 6 PRO 13 -0.92195
- 6 PHE 7 LEU 12 -0.89438
- 7 LYS 8 SER 10 -0.55885
- 8 LYS 8 GLU 11 -0.59217
- 9 GLN 9 GLU 11 -0.64079
- 10 CYS 16 GLU 18 -0.75625
- 11 GLU 18 THR 22 -0.31478
- 12 VAL 19 GLY 21 -0.98193
- 13 LYS 20 THR 22 -0.60126
- 14 LEU 23 ILE 37 -0.42633
- 15 TYR 24 LYS 35 -0.35675
- 16 TYR 24 CYS 36 -1.32445
- 17 LYS 25 LYS 35 -1.55550
- 18 GLU 26 LYS 34 -1.85601
- 19 GLU 26 LYS 35 -0.38257
- 20 ARG 27 SER 33 -2.05662
- 21 PHE 28 GLY 31 -0.30639
- 22 PHE 28 THR 32 -1.77936
- 23 LYS 29 GLY 31 -1.41227
- 24 THR 32 THR 46 -0.70096
- 25 SER 33 PHE 45 -0.92091
- 26 LYS 34 TRP 44 -1.08472
- 27 LYS 35 LYS 43 -1.14449
- 28 CYS 36 LYS 42 -0.84223
- 29 ILE 37 ASP 41 -0.50743
- 30 GLN 38 GLU 40 -1.30524
- 31 ASP 41 TYR 71 -1.16257
- 32 LYS 42 THR 72 -1.52313
- 33 LYS 43 LEU 73 -1.51730
- 34 TRP 44 LEU 73 -0.34588
- 35 TRP 44 LYS 74 -1.32382
- 36 PHE 45 VAL 75 -1.16806
- 37 THR 46 LEU 76 -0.46409
- 38 ILE 52 GLY 54 -0.75672
- 39 GLU 53 ASP 55 -0.81636
- 40 ARG 56 ALA 58 -0.63086
- 41 GLY 57 LYS 80 -0.62425
- 42 GLY 57 PHE 81 -1.57877
- 43 GLY 57 LEU 82 -0.56188
- 44 ALA 58 LYS 80 -1.57123
- 45 SER 59 GLU 78 -0.36649
- 46 SER 59 ASN 79 -1.55842
- 47 LYS 60 GLU 78 -1.57684
- 48 ASN 61 MET 77 -2.07362
- 49 ASN 61 GLU 78 -0.34429
- 50 TRP 62 LEU 76 -1.91216
- 51 LYS 63 VAL 75 -1.58081
- 52 LEU 64 LYS 74 -1.75222
- 53 SER 65 LEU 73 -1.68742
- 54 SER 65 LYS 74 -0.38842
- 55 ILE 66 THR 72 -1.55952
- 56 ARG 67 GLY 70 -0.31523
- 57 ARG 67 TYR 71 -1.02424
- 58 ARG 67 THR 72 -0.31277
- 59 CYS 68 GLY 70 -1.04668
- 60 PRO 85 SER 87 -0.54777
-
- Electrostatic contacts after pruning:
- 1 GLU 3 CYS 16 -0.88582
- 2 ASN 4 THR 15 -1.60804
- 3 ILE 5 VAL 14 -1.40037
- 4 ASN 6 PRO 13 -0.92195
- 5 PHE 7 LEU 12 -0.89438
- 6 LYS 8 SER 10 -0.55885
- 7 LYS 8 GLU 11 -0.59217
- 8 GLN 9 GLU 11 -0.64079
- 9 CYS 16 GLU 18 -0.75625
- 10 GLU 18 THR 22 -0.31478
- 11 VAL 19 GLY 21 -0.98193
- 12 LYS 20 THR 22 -0.60126
- 13 LEU 23 ILE 37 -0.42633
- 14 TYR 24 CYS 36 -1.32445
- 15 LYS 25 LYS 35 -1.55550
- 16 GLU 26 LYS 34 -1.85601
- 17 ARG 27 SER 33 -2.05662
- 18 PHE 28 THR 32 -1.77936
- 19 LYS 29 GLY 31 -1.41227
- 20 THR 32 THR 46 -0.70096
- 21 SER 33 PHE 45 -0.92091
- 22 LYS 34 TRP 44 -1.08472
- 23 LYS 35 LYS 43 -1.14449
- 24 CYS 36 LYS 42 -0.84223
- 25 ILE 37 ASP 41 -0.50743
- 26 GLN 38 GLU 40 -1.30524
- 27 ASP 41 TYR 71 -1.16257
- 28 LYS 42 THR 72 -1.52313
- 29 LYS 43 LEU 73 -1.51730
- 30 TRP 44 LYS 74 -1.32382
- 31 PHE 45 VAL 75 -1.16806
- 32 THR 46 LEU 76 -0.46409
- 33 ILE 52 GLY 54 -0.75672
- 34 GLU 53 ASP 55 -0.81636
- 35 ARG 56 ALA 58 -0.63086
- 36 GLY 57 PHE 81 -1.57877
- 37 ALA 58 LYS 80 -1.57123
- 38 SER 59 ASN 79 -1.55842
- 39 LYS 60 GLU 78 -1.57684
- 40 ASN 61 MET 77 -2.07362
- 41 TRP 62 LEU 76 -1.91216
- 42 LYS 63 VAL 75 -1.58081
- 43 LEU 64 LYS 74 -1.75222
- 44 SER 65 LEU 73 -1.68742
- 45 ILE 66 THR 72 -1.55952
- 46 ARG 67 TYR 71 -1.02424
- 47 CYS 68 GLY 70 -1.04668
- 48 PRO 85 SER 87 -0.54777
-parallel beta 1 40 46 70 76
-antiparallel beta 2 2 8 16 10
-antiparallel beta 3 22 29 37 30
-antiparallel beta 4 31 38 46 39
-antiparallel beta 5 56 68 81 69
- UNRES seq:
- beta 41 47 71 77
- beta 3 9 17 11
- beta 23 30 38 31
- beta 32 39 47 40
- beta 57 69 82 70
- #OVERLAPing residues 0
-
- #OVERLAPing all corrected after 1 random generation
-PP contact map:
- 1 ASP 2 CYS 16
- 2 GLU 3 THR 15
- 3 GLU 3 CYS 16
- 4 ASN 4 VAL 14
- 5 ASN 4 THR 15
- 6 ASN 4 CYS 16
- 7 ILE 5 PRO 13
- 8 ILE 5 VAL 14
- 9 ILE 5 THR 15
- 10 ASN 6 LEU 12
- 11 ASN 6 PRO 13
- 12 ASN 6 VAL 14
- 13 PHE 7 GLN 9
- 14 PHE 7 GLU 11
- 15 PHE 7 LEU 12
- 16 PHE 7 PRO 13
- 17 LYS 8 SER 10
- 18 LYS 8 GLU 11
- 19 LYS 8 LEU 12
- 20 GLN 9 GLU 11
- 21 SER 10 LEU 12
- 22 CYS 16 GLU 18
- 23 GLY 17 VAL 19
- 24 GLU 18 LYS 20
- 25 GLU 18 GLY 21
- 26 GLU 18 THR 22
- 27 VAL 19 GLY 21
- 28 VAL 19 THR 22
- 29 LYS 20 THR 22
- 30 GLY 21 LEU 23
- 31 THR 22 ILE 37
- 32 THR 22 GLN 38
- 33 LEU 23 CYS 36
- 34 LEU 23 ILE 37
- 35 TYR 24 GLU 26
- 36 TYR 24 LYS 35
- 37 TYR 24 CYS 36
- 38 TYR 24 ILE 37
- 39 LYS 25 LYS 34
- 40 LYS 25 LYS 35
- 41 LYS 25 CYS 36
- 42 GLU 26 SER 33
- 43 GLU 26 LYS 34
- 44 GLU 26 LYS 35
- 45 ARG 27 LYS 29
- 46 ARG 27 THR 32
- 47 ARG 27 SER 33
- 48 ARG 27 LYS 34
- 49 PHE 28 GLN 30
- 50 PHE 28 GLY 31
- 51 PHE 28 THR 32
- 52 PHE 28 SER 33
- 53 LYS 29 GLY 31
- 54 LYS 29 THR 32
- 55 GLN 30 THR 32
- 56 THR 32 PHE 45
- 57 THR 32 THR 46
- 58 SER 33 TRP 44
- 59 SER 33 PHE 45
- 60 SER 33 THR 46
- 61 LYS 34 LYS 43
- 62 LYS 34 TRP 44
- 63 LYS 34 PHE 45
- 64 LYS 35 LYS 42
- 65 LYS 35 LYS 43
- 66 LYS 35 TRP 44
- 67 CYS 36 GLN 38
- 68 CYS 36 ASP 41
- 69 CYS 36 LYS 42
- 70 CYS 36 LYS 43
- 71 ILE 37 SER 39
- 72 ILE 37 GLU 40
- 73 ILE 37 ASP 41
- 74 ILE 37 LYS 42
- 75 GLN 38 GLU 40
- 76 GLN 38 ASP 41
- 77 SER 39 ASP 41
- 78 GLU 40 LYS 42
- 79 GLU 40 GLY 70
- 80 GLU 40 TYR 71
- 81 ASP 41 TYR 71
- 82 ASP 41 THR 72
- 83 LYS 42 TYR 71
- 84 LYS 42 THR 72
- 85 LYS 42 LEU 73
- 86 LYS 43 THR 72
- 87 LYS 43 LEU 73
- 88 LYS 43 LYS 74
- 89 TRP 44 LEU 73
- 90 TRP 44 LYS 74
- 91 TRP 44 VAL 75
- 92 PHE 45 LYS 74
- 93 PHE 45 VAL 75
- 94 PHE 45 LEU 76
- 95 THR 46 VAL 75
- 96 THR 46 LEU 76
- 97 THR 46 MET 77
- 98 PRO 47 GLU 49
- 99 ARG 48 PHE 50
-100 GLU 49 GLU 51
-101 PHE 50 ILE 52
-102 ILE 52 GLY 54
-103 ILE 52 ASP 55
-104 GLU 53 ASP 55
-105 GLY 54 ARG 56
-106 ARG 56 ALA 58
-107 ARG 56 LYS 80
-108 ARG 56 PHE 81
-109 GLY 57 SER 59
-110 GLY 57 LYS 80
-111 GLY 57 PHE 81
-112 GLY 57 LEU 82
-113 ALA 58 LYS 60
-114 ALA 58 ASN 79
-115 ALA 58 LYS 80
-116 ALA 58 PHE 81
-117 SER 59 ASN 61
-118 SER 59 GLU 78
-119 SER 59 ASN 79
-120 SER 59 LYS 80
-121 LYS 60 MET 77
-122 LYS 60 GLU 78
-123 LYS 60 ASN 79
-124 ASN 61 LYS 63
-125 ASN 61 LEU 76
-126 ASN 61 MET 77
-127 ASN 61 GLU 78
-128 TRP 62 VAL 75
-129 TRP 62 LEU 76
-130 TRP 62 MET 77
-131 LYS 63 LYS 74
-132 LYS 63 VAL 75
-133 LYS 63 LEU 76
-134 LEU 64 LEU 73
-135 LEU 64 LYS 74
-136 LEU 64 VAL 75
-137 SER 65 THR 72
-138 SER 65 LEU 73
-139 SER 65 LYS 74
-140 ILE 66 TYR 71
-141 ILE 66 THR 72
-142 ILE 66 LEU 73
-143 ARG 67 GLY 69
-144 ARG 67 GLY 70
-145 ARG 67 TYR 71
-146 ARG 67 THR 72
-147 CYS 68 GLY 70
-148 CYS 68 TYR 71
-149 GLY 69 TYR 71
-150 MET 77 ASN 79
-151 GLU 78 LYS 80
-152 LEU 82 GLU 84
-153 PRO 83 PRO 85
-154 PRO 85 SER 87
-155 PRO 85 THR 88
-156 PRO 86 THR 88
-157 SER 87 ARG 89
-158 THR 88 LYS 90
-159 ARG 89 LYS 91
-160 LYS 90 VAL 92
-161 LYS 91 THR 93
-162 VAL 92 ILE 94
- Hairpins:
-
-ASP 2 GLU 3 ASN 4 ILE 5 ASN 6 PHE 7 LYS 8
-CYS 16 THR 15 VAL 14 PRO 13 LEU 12 GLU 11 SER 10
-
-ASN 4 ILE 5 ASN 6 PHE 7 LYS 8 GLN 9
-CYS 16 THR 15 VAL 14 PRO 13 LEU 12 GLU 11
-
-THR 22 LEU 23 TYR 24 LYS 25 GLU 26 ARG 27 PHE 28 LYS 29
-GLN 38 ILE 37 CYS 36 LYS 35 LYS 34 SER 33 THR 32 GLY 31
-
-THR 32 SER 33 LYS 34 LYS 35 CYS 36 ILE 37 GLN 38
-THR 46 PHE 45 TRP 44 LYS 43 LYS 42 ASP 41 GLU 40
-
-GLY 57 ALA 58 SER 59 LYS 60 ASN 61 TRP 62 LYS 63 LEU 64 SER 65 ILE 66 ARG 67 CYS 68
-PHE 81 LYS 80 ASN 79 GLU 78 MET 77 LEU 76 VAL 75 LYS 74 LEU 73 THR 72 TYR 71 GLY 70
-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: -85.9456569368689
- VDW energy between peptide-group centers: -41.1904839466749
-
- Electrostatic contacts before pruning:
- 1 GLU 3 CYS 16 -0.88581
- 2 ASN 4 VAL 14 -0.31686
- 3 ASN 4 THR 15 -1.60802
- 4 ILE 5 VAL 14 -1.40035
- 5 ASN 6 PRO 13 -0.92193
- 6 PHE 7 LEU 12 -0.89437
- 7 LYS 8 SER 10 -0.55885
- 8 LYS 8 GLU 11 -0.59217
- 9 GLN 9 GLU 11 -0.64078
- 10 CYS 16 GLU 18 -0.75625
- 11 GLU 18 THR 22 -0.31478
- 12 VAL 19 GLY 21 -0.98193
- 13 LYS 20 THR 22 -0.60126
- 14 LEU 23 ILE 37 -0.42634
- 15 TYR 24 LYS 35 -0.35674
- 16 TYR 24 CYS 36 -1.32446
- 17 LYS 25 LYS 35 -1.55549
- 18 GLU 26 LYS 34 -1.85599
- 19 GLU 26 LYS 35 -0.38257
- 20 ARG 27 SER 33 -2.05661
- 21 PHE 28 GLY 31 -0.30639
- 22 PHE 28 THR 32 -1.77935
- 23 LYS 29 GLY 31 -1.41227
- 24 THR 32 THR 46 -0.70099
- 25 SER 33 PHE 45 -0.92094
- 26 LYS 34 TRP 44 -1.08474
- 27 LYS 35 LYS 43 -1.14451
- 28 CYS 36 LYS 42 -0.84224
- 29 ILE 37 ASP 41 -0.50743
- 30 GLN 38 GLU 40 -1.30524
- 31 ASP 41 TYR 71 -1.16262
- 32 LYS 42 THR 72 -1.52321
- 33 LYS 43 LEU 73 -1.51735
- 34 TRP 44 LEU 73 -0.34588
- 35 TRP 44 LYS 74 -1.32385
- 36 PHE 45 VAL 75 -1.16808
- 37 THR 46 LEU 76 -0.46410
- 38 ILE 52 GLY 54 -0.75672
- 39 GLU 53 ASP 55 -0.81636
- 40 ARG 56 ALA 58 -0.63087
- 41 GLY 57 LYS 80 -0.62426
- 42 GLY 57 PHE 81 -1.57887
- 43 GLY 57 LEU 82 -0.56192
- 44 ALA 58 LYS 80 -1.57127
- 45 SER 59 GLU 78 -0.36649
- 46 SER 59 ASN 79 -1.55844
- 47 LYS 60 GLU 78 -1.57685
- 48 ASN 61 MET 77 -2.07364
- 49 ASN 61 GLU 78 -0.34430
- 50 TRP 62 LEU 76 -1.91217
- 51 LYS 63 VAL 75 -1.58082
- 52 LEU 64 LYS 74 -1.75222
- 53 SER 65 LEU 73 -1.68742
- 54 SER 65 LYS 74 -0.38842
- 55 ILE 66 THR 72 -1.55951
- 56 ARG 67 GLY 70 -0.31523
- 57 ARG 67 TYR 71 -1.02424
- 58 ARG 67 THR 72 -0.31276
- 59 CYS 68 GLY 70 -1.04668
- 60 PRO 85 SER 87 -0.54777
-
- Electrostatic contacts after pruning:
- 1 GLU 3 CYS 16 -0.88581
- 2 ASN 4 THR 15 -1.60802
- 3 ILE 5 VAL 14 -1.40035
- 4 ASN 6 PRO 13 -0.92193
- 5 PHE 7 LEU 12 -0.89437
- 6 LYS 8 SER 10 -0.55885
- 7 LYS 8 GLU 11 -0.59217
- 8 GLN 9 GLU 11 -0.64078
- 9 CYS 16 GLU 18 -0.75625
- 10 GLU 18 THR 22 -0.31478
- 11 VAL 19 GLY 21 -0.98193
- 12 LYS 20 THR 22 -0.60126
- 13 LEU 23 ILE 37 -0.42634
- 14 TYR 24 CYS 36 -1.32446
- 15 LYS 25 LYS 35 -1.55549
- 16 GLU 26 LYS 34 -1.85599
- 17 ARG 27 SER 33 -2.05661
- 18 PHE 28 THR 32 -1.77935
- 19 LYS 29 GLY 31 -1.41227
- 20 THR 32 THR 46 -0.70099
- 21 SER 33 PHE 45 -0.92094
- 22 LYS 34 TRP 44 -1.08474
- 23 LYS 35 LYS 43 -1.14451
- 24 CYS 36 LYS 42 -0.84224
- 25 ILE 37 ASP 41 -0.50743
- 26 GLN 38 GLU 40 -1.30524
- 27 ASP 41 TYR 71 -1.16262
- 28 LYS 42 THR 72 -1.52321
- 29 LYS 43 LEU 73 -1.51735
- 30 TRP 44 LYS 74 -1.32385
- 31 PHE 45 VAL 75 -1.16808
- 32 THR 46 LEU 76 -0.46410
- 33 ILE 52 GLY 54 -0.75672
- 34 GLU 53 ASP 55 -0.81636
- 35 ARG 56 ALA 58 -0.63087
- 36 GLY 57 PHE 81 -1.57887
- 37 ALA 58 LYS 80 -1.57127
- 38 SER 59 ASN 79 -1.55844
- 39 LYS 60 GLU 78 -1.57685
- 40 ASN 61 MET 77 -2.07364
- 41 TRP 62 LEU 76 -1.91217
- 42 LYS 63 VAL 75 -1.58082
- 43 LEU 64 LYS 74 -1.75222
- 44 SER 65 LEU 73 -1.68742
- 45 ILE 66 THR 72 -1.55951
- 46 ARG 67 TYR 71 -1.02424
- 47 CYS 68 GLY 70 -1.04668
- 48 PRO 85 SER 87 -0.54777
-parallel beta 1 40 46 70 76
-antiparallel beta 2 2 8 16 10
-antiparallel beta 3 22 29 37 30
-antiparallel beta 4 31 38 46 39
-antiparallel beta 5 56 68 81 69
- UNRES seq:
- beta 41 47 71 77
- beta 3 9 17 11
- beta 23 30 38 31
- beta 32 39 47 40
- beta 57 69 82 70
-
-Virtual-chain energies:
-
-EVDW= -2.126620E+02 WEIGHT= 1.000000D+00 (SC-SC)
-EVDW2= 4.165184E+02 WEIGHT= 1.106840D+00 (SC-p)
-EES= -1.282043E+02 WEIGHT= 7.000000D-01 (p-p)
-EBE= -1.083385E+02 WEIGHT= 8.077500D-01 (bending)
-ESC= -1.260387E+01 WEIGHT= 1.919390D+00 (SC local)
-ETORS= 1.882895E+01 WEIGHT= 3.360700D+00 (torsional)
-ETORSD= 3.620229E+00 WEIGHT= 0.000000D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.262038E+01 WEIGHT= 2.500000D+00 (multi-body)
-ECORR5= -4.307308E+01 WEIGHT= 9.994900D-01 (multi-body)
-ECORR6= -1.893389E+02 WEIGHT= 4.624700D-01 (multi-body)
-EELLO= -4.206800E+01 WEIGHT= 2.500000D+00 (electrostatic-local)
-ETURN3= 1.253592E+00 WEIGHT= 1.801210D+00 (turns, 3rd order)
-ETURN4= -9.908652E+00 WEIGHT= 4.353770D+00 (turns, 4th order)
-ETURN6= -6.209308E-02 WEIGHT= 1.000000D-01 (turns, 6th order)
-EDIHC= 0.000000E+00 (dihedral angle constraints)
-ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
-ETOT= -3.230333E+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
-ASP 2 0.000 0.000 1.709 143.360 -124.959
-GLU 3 92.731 0.000 2.254 137.015 -85.473
-ASN 4 97.047 51.565 1.684 152.444 -21.038
-ILE 5 113.684 -176.329 1.776 165.579 -111.541
-ASN 6 120.674 -149.496 1.684 112.407 -83.744
-PHE 7 116.090 -155.438 2.299 149.128 -177.356
-LYS 8 117.995 174.713 2.541 140.454 -112.603
-GLN 9 94.529 -175.509 2.240 137.347 -110.639
-SER 10 93.027 150.683 1.150 115.775 -75.940
-GLU 11 88.972 -77.745 2.254 133.069 -83.859
-LEU 12 96.749 66.377 1.939 152.095 -27.298
-PRO 13 108.980 -127.415 1.345 122.428 -130.157
-VAL 14 120.435 -176.258 1.410 142.298 -73.333
-THR 15 94.287 -178.231 1.393 143.673 -92.174
-CYS 16 132.013 -176.364 1.237 159.247 -120.551
-GLY 17 133.419 -136.820 0.000 0.000 0.000
-GLU 18 107.107 -76.788 2.254 133.571 -84.328
-VAL 19 94.844 -9.265 1.410 142.745 -73.837
-LYS 20 94.965 172.039 2.541 139.134 -101.173
-GLY 21 93.669 -108.534 0.000 0.000 0.000
-THR 22 94.130 42.743 1.393 141.893 -74.142
-LEU 23 93.666 65.802 1.939 150.567 -29.920
-TYR 24 107.542 -178.193 2.484 149.083 176.340
-LYS 25 124.494 -148.248 2.541 141.628 -121.567
-GLU 26 97.107 -170.017 2.254 135.887 -82.790
-ARG 27 97.028 -166.416 3.020 158.175 177.984
-PHE 28 124.000 -174.362 2.299 142.548 -6.679
-LYS 29 115.185 -161.081 2.541 138.834 -83.218
-GLN 30 93.569 -154.577 2.240 137.494 -103.026
-GLY 31 93.049 -88.086 0.000 0.000 0.000
-THR 32 95.782 8.114 1.393 167.465 -65.091
-SER 33 120.790 69.542 1.150 123.167 -80.119
-LYS 34 125.409 -150.296 2.541 151.962 -101.726
-LYS 35 118.643 -164.912 2.541 139.175 -65.604
-CYS 36 95.677 -167.521 1.237 160.814 -114.635
-ILE 37 127.223 -178.957 1.776 167.970 -132.972
-GLN 38 118.037 -158.401 2.240 136.085 -100.659
-SER 39 93.365 -161.417 1.150 116.437 -76.993
-GLU 40 92.848 90.715 2.254 133.183 -85.472
-ASP 41 96.928 -13.966 1.709 141.764 -120.379
-LYS 42 89.369 -94.970 2.541 139.297 -109.748
-LYS 43 96.836 166.679 2.541 158.317 -112.706
-TRP 44 127.412 -176.742 2.605 135.912 -26.840
-PHE 45 110.986 -159.733 2.299 152.588 -174.684
-THR 46 117.101 -172.006 1.393 145.578 -81.354
-PRO 47 141.251 173.534 1.345 122.225 -131.912
-ARG 48 116.749 -171.912 3.020 137.008 -167.272
-GLU 49 95.937 179.562 2.254 132.913 -87.818
-PHE 50 93.897 105.226 2.299 138.862 -14.780
-GLU 51 94.968 82.569 2.254 132.342 -87.758
-ILE 52 94.576 109.783 1.776 165.678 -128.715
-GLU 53 119.897 89.301 2.254 132.333 -93.524
-GLY 54 94.326 -162.032 0.000 0.000 0.000
-ASP 55 95.134 52.417 1.709 145.262 -128.646
-ARG 56 95.344 46.461 3.020 143.618 -125.157
-GLY 57 110.653 101.809 0.000 0.000 0.000
-ALA 58 112.120 164.023 0.743 129.489 -76.341
-SER 59 93.864 -6.195 1.150 118.840 -77.956
-LYS 60 108.205 -158.647 2.541 144.352 -99.573
-ASN 61 95.550 -174.571 1.684 146.272 -139.834
-TRP 62 100.425 -167.419 2.605 155.999 173.356
-LYS 63 117.631 -170.356 2.541 138.317 -91.312
-LEU 64 94.019 178.208 1.939 160.503 -151.852
-SER 65 123.021 178.840 1.150 116.794 -76.544
-ILE 66 94.679 -165.712 1.776 165.284 -135.925
-ARG 67 123.550 -174.298 3.020 142.516 -133.916
-CYS 68 98.013 -162.857 1.237 161.023 -126.668
-GLY 69 132.895 172.686 0.000 162.215 -126.479
-GLY 70 92.520 -13.962 0.000 0.000 0.000
-TYR 71 92.823 -45.029 2.484 106.191 -84.439
-THR 72 134.234 91.678 1.393 137.633 -90.979
-LEU 73 120.839 -122.476 1.939 160.897 -137.455
-LYS 74 118.432 -172.403 2.541 141.660 -105.200
-VAL 75 94.849 -163.497 1.410 168.641 -78.035
-LEU 76 119.052 -172.513 1.939 149.452 -32.474
-MET 77 102.913 -168.008 2.142 159.359 -121.333
-GLU 78 122.864 176.969 2.254 128.151 -112.440
-ASN 79 96.602 -173.104 1.684 145.418 -149.979
-LYS 80 96.014 -172.911 2.541 137.358 -95.678
-PHE 81 95.801 -173.217 2.299 153.502 171.150
-LEU 82 126.222 175.282 1.939 154.333 -24.970
-PRO 83 111.575 -121.512 1.345 122.642 -131.372
-GLU 84 118.946 -127.853 2.254 131.951 -90.106
-PRO 85 94.071 56.053 1.345 119.042 -123.718
-PRO 86 123.620 78.435 1.345 100.552 -110.901
-SER 87 92.741 -170.992 1.150 116.158 -76.326
-THR 88 92.555 65.937 1.393 141.917 -74.048
-ARG 89 93.113 75.823 3.020 138.177 -125.799
-LYS 90 92.171 85.677 2.541 138.325 -88.478
-LYS 91 93.640 97.060 2.541 138.727 -88.019
-VAL 92 93.288 83.145 1.410 142.539 -73.704
-THR 93 93.406 77.603 1.393 141.909 -74.391
-ILE 94 93.846 114.327 1.776 140.107 -85.382
-LYS 95 91.796 116.285 2.541 137.880 -107.981
-D 96 94.569 86.456 0.000 0.000 0.000
-SUMSL return code: 4
-# of energy evaluations: 21
-# of energy evaluations/sec: 13.954
-Processor 0 is finishing work.
- Total time 1.59857400000000 sec
projects / unres.git / blobdiff