+++ /dev/null
---------------------------------------------------------------------------------
- FILE ASSIGNMENT
---------------------------------------------------------------------------------
- Input file : proteinA_rms.inp
- Output file : proteinA_rms.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: -4239865. -4239865
- MPI: node= 0 iseed(4)= 0 0 -64
- -45560
- ran_num 6.51946849123402D-002
-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
-PDB data will be read from file prota_nmr.pdb
- 2 13 GLN 6.189 4.203 1.357
- 3 13 GLN 7.192 2.779 4.731
- 4 14 ASN 5.013 5.253 6.593
- 5 9 ALA 1.971 4.716 4.407
- 6 3 PHE 2.306 0.920 4.418
- 7 8 TYR 1.603 0.795 8.131
- 8 15 GLU -1.480 2.859 7.281
- 9 4 ILE -2.605 1.006 4.111
- 10 5 LEU -3.334 -1.820 6.517
- 11 17 HIS -6.201 0.118 8.071
- 12 5 LEU -8.470 1.107 5.152
- 13 20 PRO -11.882 -0.127 6.533
- 14 14 ASN -13.506 0.082 3.107
- 15 5 LEU -11.517 -2.699 1.361
- 16 14 ASN -10.949 -6.410 1.539
- 17 15 GLU -7.477 -7.810 1.818
- 18 15 GLU -7.543 -10.030 -1.233
- 19 13 GLN -6.854 -6.903 -3.239
- 20 18 ARG -5.011 -5.088 -0.467
- 21 14 ASN -2.840 -7.965 0.553
- 22 10 GLY -2.163 -8.055 -3.155
- 23 3 PHE -0.258 -4.785 -3.533
- 24 4 ILE 1.310 -4.819 -0.162
- 25 13 GLN 1.976 -8.551 -0.119
- 26 12 SER 4.593 -7.600 -2.617
- 27 5 LEU 5.740 -4.668 -0.465
- 28 19 LYS 6.784 -7.045 2.332
- 29 16 ASP 7.833 -10.140 0.367
- 30 16 ASP 9.147 -8.019 -2.491
- 31 20 PRO 10.363 -4.508 -1.618
- 32 12 SER 10.591 -3.842 -5.388
- 33 13 GLN 7.400 -2.264 -6.840
- 34 12 SER 6.338 -1.522 -3.281
- 35 9 ALA 6.463 2.177 -4.048
- 36 14 ASN 4.293 2.127 -7.101
- 37 5 LEU 2.007 -0.171 -5.109
- 38 5 LEU 1.562 2.567 -2.599
- 39 9 ALA 0.108 4.814 -5.270
- 40 15 GLU -2.269 2.225 -6.731
- 41 9 ALA -3.508 1.323 -3.231
- 42 19 LYS -4.544 4.805 -2.143
- 43 19 LYS -6.543 4.809 -5.365
- 44 5 LEU -8.245 1.486 -4.688
- 45 14 ASN -9.311 3.156 -1.416
- 46 16 ASP -11.774 5.722 -2.745
- 47 9 ALA -12.910 3.242 -5.380
- Nres: 47
-
-Internal coordinates calculated from crystal structure.
- Res dvb Theta Phi Dsc_id Dsc Alpha Omega
-GLN 2 3.786 0.000 0.000 2.240 2.799 103.364 166.122
-GLN 3 3.797 92.288 0.000 2.240 2.510 68.769 -104.402
-ASN 4 3.786 92.288 180.000 1.684 2.185 80.049 -93.828
-ALA 5 3.784 94.923 47.244 0.743 0.761 124.926 -71.477
-PHE 6 3.811 93.958 44.742 2.299 2.954 112.518 -22.857
-TYR 7 3.781 91.113 65.448 2.484 3.299 137.400 -138.776
-GLU 8 3.806 85.030 52.211 2.254 2.663 141.075 -102.958
-ILE 9 3.840 99.205 42.390 1.776 2.529 138.888 -87.108
-LEU 10 3.782 83.794 67.610 1.939 2.268 143.090 165.735
-HIS 11 3.793 91.406 68.726 2.113 2.570 132.019 -148.921
-LEU 12 3.827 105.524 53.678 1.939 2.773 162.873 -172.280
-PRO 13 3.882 99.649 129.383 1.345 1.445 94.341 -110.903
-ASN 14 3.797 92.145 -164.573 1.684 2.477 110.362 -112.820
-LEU 15 3.839 98.562 66.600 1.939 2.834 148.506 -141.677
-ASN 16 3.758 140.534 63.886 1.684 2.426 112.750 -97.411
-GLU 17 3.754 120.765 -125.948 2.254 2.701 161.489 -75.019
-GLU 18 3.774 98.229 -123.284 2.254 2.732 139.986 -49.708
-GLN 19 3.778 86.514 80.047 2.240 2.716 141.101 -141.032
-ARG 20 3.791 95.547 28.227 3.020 3.570 127.451 -61.361
-ASN 21 3.746 96.497 46.121 1.684 2.473 126.470 -30.710
-GLY 22 3.770 81.640 50.391 0.000 0.000 0.000 0.000
-PHE 23 3.803 99.623 67.529 2.299 3.105 97.434 -87.654
-ILE 24 3.718 96.504 31.564 1.776 2.417 122.866 -94.003
-GLN 25 3.791 95.358 38.880 2.240 3.269 144.144 -38.276
-SER 26 3.741 82.245 72.287 1.150 1.222 113.983 -93.976
-LEU 27 3.814 91.664 45.543 1.939 2.910 130.380 -39.660
-LYS 28 3.816 90.973 62.796 2.541 2.744 113.066 -109.454
-ASP 29 3.813 101.720 31.412 1.709 1.928 134.487 -129.902
-ASP 30 3.794 91.703 33.974 1.709 1.924 157.511 172.514
-PRO 31 3.817 116.892 27.564 1.345 1.446 106.557 -127.448
-SER 32 3.835 87.354 -170.650 1.150 1.229 134.587 -48.617
-GLN 33 3.845 113.153 92.802 2.240 2.764 128.009 -157.496
-SER 34 3.787 87.607 14.362 1.150 1.195 118.006 -103.233
-ALA 35 3.780 89.528 116.804 0.743 0.765 124.090 -72.769
-ASN 36 3.746 97.653 52.382 1.684 2.511 112.219 -41.784
-LEU 37 3.805 85.952 44.277 1.939 2.690 138.750 -119.876
-LEU 38 3.741 88.894 60.635 1.939 2.356 167.502 -48.567
-ALA 39 3.781 90.385 60.151 0.743 0.767 120.851 -69.563
-GLU 40 3.806 96.147 46.704 2.254 2.547 150.238 -103.868
-ALA 41 3.821 90.657 48.104 0.743 0.765 123.069 -69.575
-LYS 42 3.792 97.738 55.191 2.541 2.259 140.951 -160.980
-LYS 43 3.792 84.330 52.930 2.541 3.079 151.675 -64.264
-LEU 44 3.794 94.815 51.144 1.939 2.936 132.764 -43.956
-ASN 45 3.825 83.989 54.838 1.684 2.119 143.078 -9.481
-ASP 46 3.797 100.161 69.373 1.709 1.932 146.998 -36.622
-ALA 47 3.793 89.746 36.077 0.743 0.767 147.478 95.025
-nsup= 46 nstart_sup= 2
-Contact map:
- 1 GLU 8 ALA 5
- 2 ILE 9 ALA 5
- 3 ILE 9 PHE 6
- 4 LEU 10 PHE 6
- 5 LEU 12 ILE 9
- 6 LEU 15 LEU 12
- 7 GLU 17 LEU 10
- 8 GLN 19 ASN 16
- 9 ARG 20 ILE 9
- 10 ARG 20 LEU 10
- 11 ARG 20 LEU 12
- 12 ARG 20 LEU 15
- 13 ARG 20 GLU 17
- 14 ASN 21 GLU 17
- 15 PHE 23 ILE 9
- 16 PHE 23 ARG 20
- 17 ILE 24 PHE 6
- 18 ILE 24 ILE 9
- 19 ILE 24 LEU 10
- 20 ILE 24 ARG 20
- 21 ILE 24 ASN 21
- 22 GLN 25 ASN 21
- 23 GLN 25 GLY 22
- 24 SER 26 PHE 23
- 25 LEU 27 PHE 6
- 26 LEU 27 ILE 24
- 27 LYS 28 PHE 6
- 28 LYS 28 ILE 24
- 29 ASP 29 GLN 25
- 30 ASP 30 SER 26
- 31 PRO 31 LEU 27
- 32 SER 34 LEU 27
- 33 SER 34 PRO 31
- 34 ALA 35 GLN 2
- 35 ASN 36 GLN 33
- 36 LEU 37 PHE 23
- 37 LEU 37 ILE 24
- 38 LEU 37 SER 26
- 39 LEU 37 LEU 27
- 40 LEU 37 GLN 33
- 41 LEU 37 SER 34
- 42 LEU 38 GLN 2
- 43 LEU 38 ALA 5
- 44 LEU 38 PHE 6
- 45 LEU 38 ILE 9
- 46 LEU 38 LEU 27
- 47 LEU 38 ALA 35
- 48 ALA 39 ASN 36
- 49 GLU 40 PHE 23
- 50 GLU 40 ASN 36
- 51 GLU 40 LEU 37
- 52 ALA 41 ILE 9
- 53 ALA 41 PHE 23
- 54 ALA 41 LEU 38
- 55 LYS 42 ILE 9
- 56 LYS 42 LEU 38
- 57 LEU 44 LEU 15
- 58 LEU 44 GLN 19
- 59 LEU 44 PHE 23
- 60 LEU 44 ALA 41
- 61 ASN 45 LEU 12
- 62 ASN 45 ASN 14
- 63 ASN 45 LEU 15
- 64 ALA 47 LEU 44
- 65 \0\0\0 49 GLN 2
- 66 \0\0\0 49 GLN 3
- 67 \0\0\0 49 LEU 27
- 68 \0\0\0 49 SER 34
- 69 \0\0\0 49 ALA 35
- 70 \0\0\0 49 LEU 38
- 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
-nsup= 46
- nsup= 46 nstart_sup= 2 nstart_seq= 2
- NZ_START= 2 NZ_END= 47
- IZ_SC= 0
- Contact order: 0.269642857142857
- Shifting contacts: 2 2
- 1 GLU 8 ALA 5
- 2 ILE 9 ALA 5
- 3 ILE 9 PHE 6
- 4 LEU 10 PHE 6
- 5 LEU 12 ILE 9
- 6 LEU 15 LEU 12
- 7 GLU 17 LEU 10
- 8 GLN 19 ASN 16
- 9 ARG 20 ILE 9
- 10 ARG 20 LEU 10
- 11 ARG 20 LEU 12
- 12 ARG 20 LEU 15
- 13 ARG 20 GLU 17
- 14 ASN 21 GLU 17
- 15 PHE 23 ILE 9
- 16 PHE 23 ARG 20
- 17 ILE 24 PHE 6
- 18 ILE 24 ILE 9
- 19 ILE 24 LEU 10
- 20 ILE 24 ARG 20
- 21 ILE 24 ASN 21
- 22 GLN 25 ASN 21
- 23 GLN 25 GLY 22
- 24 SER 26 PHE 23
- 25 LEU 27 PHE 6
- 26 LEU 27 ILE 24
- 27 LYS 28 PHE 6
- 28 LYS 28 ILE 24
- 29 ASP 29 GLN 25
- 30 ASP 30 SER 26
- 31 PRO 31 LEU 27
- 32 SER 34 LEU 27
- 33 SER 34 PRO 31
- 34 ALA 35 GLN 2
- 35 ASN 36 GLN 33
- 36 LEU 37 PHE 23
- 37 LEU 37 ILE 24
- 38 LEU 37 SER 26
- 39 LEU 37 LEU 27
- 40 LEU 37 GLN 33
- 41 LEU 37 SER 34
- 42 LEU 38 GLN 2
- 43 LEU 38 ALA 5
- 44 LEU 38 PHE 6
- 45 LEU 38 ILE 9
- 46 LEU 38 LEU 27
- 47 LEU 38 ALA 35
- 48 ALA 39 ASN 36
- 49 GLU 40 PHE 23
- 50 GLU 40 ASN 36
- 51 GLU 40 LEU 37
- 52 ALA 41 ILE 9
- 53 ALA 41 PHE 23
- 54 ALA 41 LEU 38
- 55 LYS 42 ILE 9
- 56 LYS 42 LEU 38
- 57 LEU 44 LEU 15
- 58 LEU 44 GLN 19
- 59 LEU 44 PHE 23
- 60 LEU 44 ALA 41
- 61 ASN 45 LEU 12
- 62 ASN 45 ASN 14
- 63 ASN 45 LEU 15
- 64 ALA 47 LEU 44
- 65 \0\0\0 49 GLN 2
- 66 \0\0\0 49 GLN 3
- 67 \0\0\0 49 LEU 27
- 68 \0\0\0 49 SER 34
- 69 \0\0\0 49 ALA 35
- 70 \0\0\0 49 LEU 38
-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 2.240 140.411 -97.721
-GLN 3 93.166 0.000 2.240 138.650 45.227
-ASN 4 93.563 161.883 1.684 106.417 -78.550
-ALA 5 91.432 53.438 0.743 131.175 -77.641
-PHE 6 91.797 47.812 2.299 149.912 -135.330
-TYR 7 96.182 45.000 2.484 50.961 -74.500
-GLU 8 93.597 43.644 2.254 160.909 124.363
-ILE 9 91.674 37.942 1.776 139.244 -95.205
-LEU 10 92.322 48.293 1.939 146.380 -148.254
-HIS 11 90.451 42.883 2.113 75.475 -111.686
-LEU 12 89.252 45.078 1.939 136.989 -93.161
-PRO 13 91.133 51.312 1.345 104.169 -137.442
-ASN 14 89.596 141.316 1.684 98.354 -86.001
-LEU 15 92.082 84.830 1.939 130.343 -91.533
-ASN 16 92.602 105.566 1.684 135.633 -141.884
-GLU 17 96.313 -61.834 2.254 137.759 119.535
-GLU 18 90.923 -123.098 2.254 134.724 -85.562
-GLN 19 91.969 49.694 2.240 132.927 -37.889
-ARG 20 91.211 47.169 3.020 128.334 -19.931
-ASN 21 90.996 45.204 1.684 153.222 -27.685
-GLY 22 89.326 47.547 0.000 0.000 0.000
-PHE 23 89.952 48.183 2.299 116.304 -77.032
-ILE 24 89.198 47.428 1.776 135.579 -80.081
-GLN 25 89.856 49.186 2.240 123.951 -122.660
-SER 26 89.108 45.314 1.150 109.658 -80.514
-LEU 27 88.881 46.473 1.939 135.743 -98.170
-LYS 28 89.783 50.001 2.541 131.809 -132.542
-ASP 29 91.550 49.198 1.709 103.356 -82.710
-ASP 30 94.599 47.229 1.709 150.896 -17.081
-PRO 31 110.288 -100.689 1.345 109.695 -102.678
-SER 32 134.776 -176.552 1.150 115.139 -77.378
-GLN 33 96.736 -164.246 2.240 103.110 -6.703
-SER 34 93.548 43.390 1.150 129.309 -4.924
-ALA 35 91.733 44.401 0.743 129.665 -76.985
-ASN 36 90.001 46.550 1.684 103.699 -85.154
-LEU 37 89.496 47.605 1.939 121.039 -25.542
-LEU 38 89.989 45.576 1.939 134.227 -64.103
-ALA 39 91.185 45.068 0.743 128.688 -76.990
-GLU 40 91.713 46.133 2.254 109.886 -90.342
-ALA 41 93.735 39.664 0.743 129.905 -77.575
-LYS 42 90.431 100.584 2.541 143.520 -135.697
-LYS 43 93.005 -64.223 2.541 124.006 -7.055
-LEU 44 91.655 -53.868 1.939 145.289 -37.708
-ASN 45 94.657 -45.854 1.684 144.198 -169.327
-ASP 46 97.855 112.067 1.709 140.828 -20.454
-ALA 47 100.354 28.385 0.743 129.446 -76.267
-D 48 92.433 37.491 0.000 0.000 0.000
-Energy evaluation or minimization calculation.
-
-Conformations will be energy-minimized.
-********************************************************************************
-
-
-Virtual-chain energies:
-
-EVDW= -1.328597E+02 WEIGHT= 1.000000D+00 (SC-SC)
-EVDW2= 1.799227E+02 WEIGHT= 1.000000D+00 (SC-p)
-EES= -9.041118E+01 WEIGHT= 1.500000D+00 (p-p)
-EBE= -9.299224E+01 WEIGHT= 1.038400D-01 (bending)
-ESC= 8.190784E+01 WEIGHT= 1.038400D-01 (SC local)
-ETORS= 5.573069E+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= -4.755307E+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= -1.562321E+02 (total)
-PP contact map:
- 1 GLN 2 ASN 4
- 2 GLN 2 ALA 5
- 3 GLN 3 ALA 5
- 4 GLN 3 PHE 6
- 5 GLN 3 TYR 7
- 6 ASN 4 PHE 6
- 7 ASN 4 TYR 7
- 8 ASN 4 GLU 8
- 9 ALA 5 TYR 7
- 10 ALA 5 GLU 8
- 11 ALA 5 ILE 9
- 12 PHE 6 GLU 8
- 13 PHE 6 ILE 9
- 14 PHE 6 LEU 10
- 15 TYR 7 ILE 9
- 16 TYR 7 LEU 10
- 17 TYR 7 HIS 11
- 18 GLU 8 LEU 10
- 19 GLU 8 HIS 11
- 20 GLU 8 LEU 12
- 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 GLU 18
- 31 LEU 15 GLN 19
- 32 ASN 16 GLU 18
- 33 ASN 16 GLN 19
- 34 ASN 16 ARG 20
- 35 GLU 17 GLN 19
- 36 GLU 17 ARG 20
- 37 GLU 17 ASN 21
- 38 GLU 18 ARG 20
- 39 GLU 18 ASN 21
- 40 GLU 18 GLY 22
- 41 GLN 19 ASN 21
- 42 GLN 19 GLY 22
- 43 GLN 19 PHE 23
- 44 ARG 20 GLY 22
- 45 ARG 20 PHE 23
- 46 ARG 20 ILE 24
- 47 ASN 21 PHE 23
- 48 ASN 21 ILE 24
- 49 ASN 21 GLN 25
- 50 GLY 22 ILE 24
- 51 GLY 22 GLN 25
- 52 GLY 22 SER 26
- 53 PHE 23 GLN 25
- 54 PHE 23 SER 26
- 55 PHE 23 LEU 27
- 56 ILE 24 SER 26
- 57 ILE 24 LEU 27
- 58 ILE 24 LYS 28
- 59 GLN 25 LEU 27
- 60 GLN 25 LYS 28
- 61 GLN 25 ASP 29
- 62 SER 26 LYS 28
- 63 SER 26 ASP 29
- 64 SER 26 ASP 30
- 65 LEU 27 ASP 29
- 66 LEU 27 ASP 30
- 67 LYS 28 ASP 30
- 68 PRO 31 GLN 33
- 69 PRO 31 SER 34
- 70 PRO 31 ALA 35
- 71 SER 32 SER 34
- 72 SER 32 ALA 35
- 73 SER 32 ASN 36
- 74 GLN 33 ALA 35
- 75 GLN 33 ASN 36
- 76 GLN 33 LEU 37
- 77 SER 34 ASN 36
- 78 SER 34 LEU 37
- 79 SER 34 LEU 38
- 80 ALA 35 LEU 37
- 81 ALA 35 LEU 38
- 82 ALA 35 ALA 39
- 83 ASN 36 LEU 38
- 84 ASN 36 ALA 39
- 85 ASN 36 GLU 40
- 86 LEU 37 ALA 39
- 87 LEU 37 GLU 40
- 88 LEU 38 GLU 40
- 89 LEU 38 ALA 41
- 90 LEU 38 LYS 43
- 91 ALA 39 ALA 41
- 92 ALA 39 LYS 42
- 93 ALA 39 LYS 43
- 94 GLU 40 LYS 42
- 95 GLU 40 LYS 43
- 96 ALA 41 LYS 43
- 97 ALA 41 LEU 44
- 98 ALA 41 ASN 45
- 99 ALA 41 ASP 46
-100 LYS 42 LEU 44
-101 LYS 42 ASN 45
-102 LYS 43 ASN 45
-103 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: -63.6844073127720
- VDW energy between peptide-group centers: -26.1848218908804
-
- Electrostatic contacts before pruning:
- 1 GLN 2 ASN 4 -0.89181
- 2 GLN 2 ALA 5 -0.38607
- 3 GLN 3 ALA 5 -1.08541
- 4 GLN 3 PHE 6 -0.48155
- 5 ASN 4 PHE 6 -0.93205
- 6 ASN 4 TYR 7 -0.44025
- 7 ALA 5 TYR 7 -0.88589
- 8 ALA 5 GLU 8 -0.61986
- 9 PHE 6 GLU 8 -1.19746
- 10 PHE 6 ILE 9 -0.64008
- 11 TYR 7 ILE 9 -1.03918
- 12 TYR 7 LEU 10 -0.57404
- 13 GLU 8 LEU 10 -1.22318
- 14 GLU 8 HIS 11 -0.74761
- 15 ILE 9 HIS 11 -1.34452
- 16 ILE 9 LEU 12 -0.58964
- 17 LEU 10 LEU 12 -1.13967
- 18 ASN 14 ASN 16 -0.63005
- 19 LEU 15 GLN 19 -0.37229
- 20 ASN 16 GLU 18 -1.05849
- 21 ASN 16 GLN 19 -0.47887
- 22 GLU 17 GLN 19 -1.10226
- 23 GLU 17 ARG 20 -0.58022
- 24 GLU 18 ARG 20 -1.19825
- 25 GLU 18 ASN 21 -0.62079
- 26 GLN 19 ASN 21 -1.24093
- 27 GLN 19 GLY 22 -0.61379
- 28 ARG 20 GLY 22 -1.28290
- 29 ARG 20 PHE 23 -0.63275
- 30 ASN 21 PHE 23 -1.31155
- 31 ASN 21 ILE 24 -0.61721
- 32 GLY 22 ILE 24 -1.26761
- 33 GLY 22 GLN 25 -0.66793
- 34 PHE 23 GLN 25 -1.38364
- 35 PHE 23 SER 26 -0.77157
- 36 ILE 24 SER 26 -1.41122
- 37 ILE 24 LEU 27 -0.64953
- 38 GLN 25 LEU 27 -1.26669
- 39 GLN 25 LYS 28 -0.52838
- 40 SER 26 LYS 28 -1.14514
- 41 SER 26 ASP 29 -0.46891
- 42 SER 26 ASP 30 -0.42414
- 43 LEU 27 ASP 29 -0.96649
- 44 PRO 31 GLN 33 -0.72026
- 45 PRO 31 SER 34 -0.44045
- 46 SER 32 SER 34 -1.06214
- 47 SER 32 ALA 35 -0.57905
- 48 GLN 33 ALA 35 -1.18995
- 49 GLN 33 ASN 36 -0.61797
- 50 SER 34 ASN 36 -1.28635
- 51 SER 34 LEU 37 -0.68731
- 52 ALA 35 LEU 37 -1.34393
- 53 ALA 35 LEU 38 -0.71758
- 54 ASN 36 LEU 38 -1.25830
- 55 ASN 36 ALA 39 -0.62849
- 56 LEU 37 ALA 39 -1.14012
- 57 LEU 37 GLU 40 -0.66959
- 58 LEU 38 GLU 40 -1.15212
- 59 GLU 40 LYS 42 -0.74181
- 60 ALA 41 LYS 43 -0.89623
- 61 ALA 41 LEU 44 -0.37771
- 62 ALA 41 ASN 45 -0.40781
- 63 LYS 42 LEU 44 -0.98630
- 64 LEU 44 ASP 46 -0.77626
-
- Electrostatic contacts after pruning:
- 1 GLN 2 ASN 4 -0.89181
- 2 GLN 2 ALA 5 -0.38607
- 3 GLN 3 ALA 5 -1.08541
- 4 GLN 3 PHE 6 -0.48155
- 5 ASN 4 PHE 6 -0.93205
- 6 ASN 4 TYR 7 -0.44025
- 7 ALA 5 TYR 7 -0.88589
- 8 ALA 5 GLU 8 -0.61986
- 9 PHE 6 GLU 8 -1.19746
- 10 PHE 6 ILE 9 -0.64008
- 11 TYR 7 ILE 9 -1.03918
- 12 TYR 7 LEU 10 -0.57404
- 13 GLU 8 LEU 10 -1.22318
- 14 GLU 8 HIS 11 -0.74761
- 15 ILE 9 HIS 11 -1.34452
- 16 ILE 9 LEU 12 -0.58964
- 17 LEU 10 LEU 12 -1.13967
- 18 ASN 14 ASN 16 -0.63005
- 19 LEU 15 GLN 19 -0.37229
- 20 ASN 16 GLU 18 -1.05849
- 21 ASN 16 GLN 19 -0.47887
- 22 GLU 17 GLN 19 -1.10226
- 23 GLU 17 ARG 20 -0.58022
- 24 GLU 18 ARG 20 -1.19825
- 25 GLU 18 ASN 21 -0.62079
- 26 GLN 19 ASN 21 -1.24093
- 27 GLN 19 GLY 22 -0.61379
- 28 ARG 20 GLY 22 -1.28290
- 29 ARG 20 PHE 23 -0.63275
- 30 ASN 21 PHE 23 -1.31155
- 31 ASN 21 ILE 24 -0.61721
- 32 GLY 22 ILE 24 -1.26761
- 33 GLY 22 GLN 25 -0.66793
- 34 PHE 23 GLN 25 -1.38364
- 35 PHE 23 SER 26 -0.77157
- 36 ILE 24 SER 26 -1.41122
- 37 ILE 24 LEU 27 -0.64953
- 38 GLN 25 LEU 27 -1.26669
- 39 GLN 25 LYS 28 -0.52838
- 40 SER 26 LYS 28 -1.14514
- 41 SER 26 ASP 29 -0.46891
- 42 SER 26 ASP 30 -0.42414
- 43 LEU 27 ASP 29 -0.96649
- 44 PRO 31 GLN 33 -0.72026
- 45 PRO 31 SER 34 -0.44045
- 46 SER 32 SER 34 -1.06214
- 47 SER 32 ALA 35 -0.57905
- 48 GLN 33 ALA 35 -1.18995
- 49 GLN 33 ASN 36 -0.61797
- 50 SER 34 ASN 36 -1.28635
- 51 SER 34 LEU 37 -0.68731
- 52 ALA 35 LEU 37 -1.34393
- 53 ALA 35 LEU 38 -0.71758
- 54 ASN 36 LEU 38 -1.25830
- 55 ASN 36 ALA 39 -0.62849
- 56 LEU 37 ALA 39 -1.14012
- 57 LEU 37 GLU 40 -0.66959
- 58 LEU 38 GLU 40 -1.15212
- 59 GLU 40 LYS 42 -0.74181
- 60 ALA 41 LYS 43 -0.89623
- 61 ALA 41 ASN 45 -0.40781
- 62 LYS 42 LEU 44 -0.98630
- 63 LEU 44 ASP 46 -0.77626
-Helix 1 1 12
-Helix 2 16 29
-Helix 3 31 40
- UNRES seq:
- helix 2 13
- helix 17 30
- helix 32 41
- #OVERLAPing residues 0
-
- #OVERLAPing all corrected after 1 random generation
-RMS deviation from the reference structure: 3.477
- % of native contacts: 60.000
- % of nonnative contacts: 58.000
- contact order: 0.230
-PP contact map:
- 1 GLN 2 ASN 4
- 2 GLN 2 ALA 5
- 3 GLN 3 ALA 5
- 4 GLN 3 PHE 6
- 5 GLN 3 TYR 7
- 6 ASN 4 PHE 6
- 7 ASN 4 TYR 7
- 8 ASN 4 GLU 8
- 9 ALA 5 TYR 7
- 10 ALA 5 GLU 8
- 11 ALA 5 ILE 9
- 12 PHE 6 GLU 8
- 13 PHE 6 ILE 9
- 14 PHE 6 LEU 10
- 15 TYR 7 ILE 9
- 16 TYR 7 LEU 10
- 17 TYR 7 HIS 11
- 18 GLU 8 LEU 10
- 19 GLU 8 HIS 11
- 20 GLU 8 LEU 12
- 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 GLU 18
- 31 LEU 15 GLN 19
- 32 ASN 16 GLU 18
- 33 ASN 16 GLN 19
- 34 ASN 16 ARG 20
- 35 GLU 17 GLN 19
- 36 GLU 17 ARG 20
- 37 GLU 17 ASN 21
- 38 GLU 18 ARG 20
- 39 GLU 18 ASN 21
- 40 GLU 18 GLY 22
- 41 GLN 19 ASN 21
- 42 GLN 19 GLY 22
- 43 GLN 19 PHE 23
- 44 ARG 20 GLY 22
- 45 ARG 20 PHE 23
- 46 ARG 20 ILE 24
- 47 ASN 21 PHE 23
- 48 ASN 21 ILE 24
- 49 ASN 21 GLN 25
- 50 GLY 22 ILE 24
- 51 GLY 22 GLN 25
- 52 GLY 22 SER 26
- 53 PHE 23 GLN 25
- 54 PHE 23 SER 26
- 55 PHE 23 LEU 27
- 56 ILE 24 SER 26
- 57 ILE 24 LEU 27
- 58 ILE 24 LYS 28
- 59 GLN 25 LEU 27
- 60 GLN 25 LYS 28
- 61 GLN 25 ASP 29
- 62 SER 26 LYS 28
- 63 SER 26 ASP 29
- 64 SER 26 ASP 30
- 65 LEU 27 ASP 29
- 66 LEU 27 ASP 30
- 67 LYS 28 ASP 30
- 68 PRO 31 GLN 33
- 69 PRO 31 SER 34
- 70 PRO 31 ALA 35
- 71 SER 32 SER 34
- 72 SER 32 ALA 35
- 73 SER 32 ASN 36
- 74 GLN 33 ALA 35
- 75 GLN 33 ASN 36
- 76 GLN 33 LEU 37
- 77 SER 34 ASN 36
- 78 SER 34 LEU 37
- 79 SER 34 LEU 38
- 80 ALA 35 LEU 37
- 81 ALA 35 LEU 38
- 82 ALA 35 ALA 39
- 83 ASN 36 LEU 38
- 84 ASN 36 ALA 39
- 85 ASN 36 GLU 40
- 86 LEU 37 ALA 39
- 87 LEU 37 GLU 40
- 88 LEU 38 GLU 40
- 89 LEU 38 ALA 41
- 90 LEU 38 LYS 43
- 91 ALA 39 ALA 41
- 92 ALA 39 LYS 42
- 93 ALA 39 LYS 43
- 94 GLU 40 LYS 42
- 95 GLU 40 LYS 43
- 96 ALA 41 LYS 43
- 97 ALA 41 LEU 44
- 98 ALA 41 ASN 45
- 99 ALA 41 ASP 46
-100 LYS 42 LEU 44
-101 LYS 42 ASN 45
-102 LYS 43 ASN 45
-103 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: -63.6901221245943
- VDW energy between peptide-group centers: -26.1847029963687
-
- Electrostatic contacts before pruning:
- 1 GLN 2 ASN 4 -0.89146
- 2 GLN 2 ALA 5 -0.38609
- 3 GLN 3 ALA 5 -1.08568
- 4 GLN 3 PHE 6 -0.48172
- 5 ASN 4 PHE 6 -0.93190
- 6 ASN 4 TYR 7 -0.44007
- 7 ALA 5 TYR 7 -0.88555
- 8 ALA 5 GLU 8 -0.61984
- 9 PHE 6 GLU 8 -1.19782
- 10 PHE 6 ILE 9 -0.64029
- 11 TYR 7 ILE 9 -1.03933
- 12 TYR 7 LEU 10 -0.57395
- 13 GLU 8 LEU 10 -1.22297
- 14 GLU 8 HIS 11 -0.74748
- 15 ILE 9 HIS 11 -1.34438
- 16 ILE 9 LEU 12 -0.58968
- 17 LEU 10 LEU 12 -1.13962
- 18 ASN 14 ASN 16 -0.62995
- 19 LEU 15 GLN 19 -0.37214
- 20 ASN 16 GLU 18 -1.05805
- 21 ASN 16 GLN 19 -0.47887
- 22 GLU 17 GLN 19 -1.10259
- 23 GLU 17 ARG 20 -0.58054
- 24 GLU 18 ARG 20 -1.19851
- 25 GLU 18 ASN 21 -0.62068
- 26 GLN 19 ASN 21 -1.24070
- 27 GLN 19 GLY 22 -0.61368
- 28 ARG 20 GLY 22 -1.28323
- 29 ARG 20 PHE 23 -0.63306
- 30 ASN 21 PHE 23 -1.31227
- 31 ASN 21 ILE 24 -0.61736
- 32 GLY 22 ILE 24 -1.26724
- 33 GLY 22 GLN 25 -0.66936
- 34 PHE 23 GLN 25 -1.38460
- 35 PHE 23 SER 26 -0.77259
- 36 ILE 24 SER 26 -1.41047
- 37 ILE 24 LEU 27 -0.64927
- 38 GLN 25 LEU 27 -1.26753
- 39 GLN 25 LYS 28 -0.52858
- 40 SER 26 LYS 28 -1.14489
- 41 SER 26 ASP 29 -0.46863
- 42 SER 26 ASP 30 -0.42378
- 43 LEU 27 ASP 29 -0.96622
- 44 PRO 31 GLN 33 -0.72034
- 45 PRO 31 SER 34 -0.44043
- 46 SER 32 SER 34 -1.06208
- 47 SER 32 ALA 35 -0.57909
- 48 GLN 33 ALA 35 -1.19025
- 49 GLN 33 ASN 36 -0.61844
- 50 SER 34 ASN 36 -1.28704
- 51 SER 34 LEU 37 -0.68768
- 52 ALA 35 LEU 37 -1.34396
- 53 ALA 35 LEU 38 -0.71744
- 54 ASN 36 LEU 38 -1.25802
- 55 ASN 36 ALA 39 -0.62836
- 56 LEU 37 ALA 39 -1.13996
- 57 LEU 37 GLU 40 -0.66950
- 58 LEU 38 GLU 40 -1.15185
- 59 GLU 40 LYS 42 -0.74179
- 60 ALA 41 LYS 43 -0.89653
- 61 ALA 41 LEU 44 -0.37793
- 62 ALA 41 ASN 45 -0.40811
- 63 LYS 42 LEU 44 -0.98655
- 64 LEU 44 ASP 46 -0.77641
-
- Electrostatic contacts after pruning:
- 1 GLN 2 ASN 4 -0.89146
- 2 GLN 2 ALA 5 -0.38609
- 3 GLN 3 ALA 5 -1.08568
- 4 GLN 3 PHE 6 -0.48172
- 5 ASN 4 PHE 6 -0.93190
- 6 ASN 4 TYR 7 -0.44007
- 7 ALA 5 TYR 7 -0.88555
- 8 ALA 5 GLU 8 -0.61984
- 9 PHE 6 GLU 8 -1.19782
- 10 PHE 6 ILE 9 -0.64029
- 11 TYR 7 ILE 9 -1.03933
- 12 TYR 7 LEU 10 -0.57395
- 13 GLU 8 LEU 10 -1.22297
- 14 GLU 8 HIS 11 -0.74748
- 15 ILE 9 HIS 11 -1.34438
- 16 ILE 9 LEU 12 -0.58968
- 17 LEU 10 LEU 12 -1.13962
- 18 ASN 14 ASN 16 -0.62995
- 19 LEU 15 GLN 19 -0.37214
- 20 ASN 16 GLU 18 -1.05805
- 21 ASN 16 GLN 19 -0.47887
- 22 GLU 17 GLN 19 -1.10259
- 23 GLU 17 ARG 20 -0.58054
- 24 GLU 18 ARG 20 -1.19851
- 25 GLU 18 ASN 21 -0.62068
- 26 GLN 19 ASN 21 -1.24070
- 27 GLN 19 GLY 22 -0.61368
- 28 ARG 20 GLY 22 -1.28323
- 29 ARG 20 PHE 23 -0.63306
- 30 ASN 21 PHE 23 -1.31227
- 31 ASN 21 ILE 24 -0.61736
- 32 GLY 22 ILE 24 -1.26724
- 33 GLY 22 GLN 25 -0.66936
- 34 PHE 23 GLN 25 -1.38460
- 35 PHE 23 SER 26 -0.77259
- 36 ILE 24 SER 26 -1.41047
- 37 ILE 24 LEU 27 -0.64927
- 38 GLN 25 LEU 27 -1.26753
- 39 GLN 25 LYS 28 -0.52858
- 40 SER 26 LYS 28 -1.14489
- 41 SER 26 ASP 29 -0.46863
- 42 SER 26 ASP 30 -0.42378
- 43 LEU 27 ASP 29 -0.96622
- 44 PRO 31 GLN 33 -0.72034
- 45 PRO 31 SER 34 -0.44043
- 46 SER 32 SER 34 -1.06208
- 47 SER 32 ALA 35 -0.57909
- 48 GLN 33 ALA 35 -1.19025
- 49 GLN 33 ASN 36 -0.61844
- 50 SER 34 ASN 36 -1.28704
- 51 SER 34 LEU 37 -0.68768
- 52 ALA 35 LEU 37 -1.34396
- 53 ALA 35 LEU 38 -0.71744
- 54 ASN 36 LEU 38 -1.25802
- 55 ASN 36 ALA 39 -0.62836
- 56 LEU 37 ALA 39 -1.13996
- 57 LEU 37 GLU 40 -0.66950
- 58 LEU 38 GLU 40 -1.15185
- 59 GLU 40 LYS 42 -0.74179
- 60 ALA 41 LYS 43 -0.89653
- 61 ALA 41 ASN 45 -0.40811
- 62 LYS 42 LEU 44 -0.98655
- 63 LEU 44 ASP 46 -0.77641
-Helix 1 1 12
-Helix 2 16 29
-Helix 3 31 40
- UNRES seq:
- helix 2 13
- helix 17 30
- helix 32 41
-
-Virtual-chain energies:
-
-EVDW= -1.328647E+02 WEIGHT= 1.000000D+00 (SC-SC)
-EVDW2= 1.799435E+02 WEIGHT= 1.000000D+00 (SC-p)
-EES= -9.041674E+01 WEIGHT= 1.500000D+00 (p-p)
-EBE= -9.299122E+01 WEIGHT= 1.038400D-01 (bending)
-ESC= 8.190417E+01 WEIGHT= 1.038400D-01 (SC local)
-ETORS= 5.573249E+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= -4.755807E+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= -1.562322E+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 2.240 140.409 -97.721
-GLN 3 93.166 0.000 2.240 138.649 45.228
-ASN 4 93.570 161.882 1.684 106.417 -78.550
-ALA 5 91.434 53.437 0.743 131.176 -77.641
-PHE 6 91.792 47.805 2.299 149.911 -135.334
-TYR 7 96.192 44.997 2.484 50.961 -74.497
-GLU 8 93.596 43.645 2.254 160.907 124.359
-ILE 9 91.669 37.941 1.776 139.243 -95.204
-LEU 10 92.322 48.295 1.939 146.380 -148.261
-HIS 11 90.453 42.886 2.113 75.474 -111.689
-LEU 12 89.254 45.073 1.939 136.990 -93.165
-PRO 13 91.134 51.309 1.345 104.168 -137.441
-ASN 14 89.598 141.318 1.684 98.354 -86.001
-LEU 15 92.086 84.829 1.939 130.342 -91.532
-ASN 16 92.605 105.571 1.684 135.633 -141.883
-GLU 17 96.313 -61.835 2.254 137.759 119.534
-GLU 18 90.928 -123.100 2.254 134.724 -85.562
-GLN 19 91.972 49.696 2.240 132.930 -37.889
-ARG 20 91.204 47.164 3.020 128.341 -19.934
-ASN 21 90.999 45.204 1.684 153.220 -27.685
-GLY 22 89.324 47.554 0.000 0.000 0.000
-PHE 23 89.947 48.185 2.299 116.295 -77.049
-ILE 24 89.191 47.428 1.776 135.583 -80.079
-GLN 25 89.870 49.185 2.240 123.957 -122.661
-SER 26 89.117 45.232 1.150 109.659 -80.511
-LEU 27 88.870 46.503 1.939 135.744 -98.164
-LYS 28 89.782 49.995 2.541 131.809 -132.542
-ASP 29 91.555 49.200 1.709 103.356 -82.710
-ASP 30 94.598 47.236 1.709 150.896 -17.081
-PRO 31 110.293 -100.687 1.345 109.698 -102.680
-SER 32 134.769 -176.553 1.150 115.139 -77.378
-GLN 33 96.735 -164.243 2.240 103.110 -6.703
-SER 34 93.546 43.391 1.150 129.307 -4.924
-ALA 35 91.734 44.405 0.743 129.665 -76.985
-ASN 36 89.995 46.547 1.684 103.699 -85.154
-LEU 37 89.493 47.599 1.939 121.040 -25.543
-LEU 38 89.991 45.575 1.939 134.228 -64.101
-ALA 39 91.187 45.070 0.743 128.688 -76.990
-GLU 40 91.716 46.130 2.254 109.886 -90.342
-ALA 41 93.739 39.661 0.743 129.905 -77.575
-LYS 42 90.432 100.585 2.541 143.520 -135.696
-LYS 43 93.003 -64.226 2.541 124.006 -7.055
-LEU 44 91.650 -53.865 1.939 145.288 -37.707
-ASN 45 94.657 -45.851 1.684 144.198 -169.327
-ASP 46 97.851 112.065 1.709 140.828 -20.455
-ALA 47 100.354 28.384 0.743 129.446 -76.267
-D 48 92.433 37.488 0.000 0.000 0.000
-RMS deviation from the reference structure: 3.477
- % of native contacts: 60.000
- % of nonnative contacts: 58.000
- contact order: 0.230
-SUMSL return code: 4
-# of energy evaluations: 84
-# of energy evaluations/sec: 181.183
-Processor 0 is finishing work.
- Total time 0.501970000000000 sec
projects / unres.git / blobdiff