--- /dev/null
+--------------------------------------------------------------------------------
+ FILE ASSIGNMENT
+--------------------------------------------------------------------------------
+ Input file : 1DKZ-gab-ene.inp
+ Output file : 1DKZ-gab-ene.out_GB000
+
+ Sidechain potential file :
+ /users/adam/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
+ SCp potential file : /users/adam/unres/PARAM/scp.parm
+ Electrostatic potential file : /users/adam/unres/PARAM/electr_631Gdp.parm
+ Cumulant coefficient file :
+ /users/adam/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
+ Torsional parameter file : /users/adam/unres/PARAM/torsion_631Gdp.parm
+ Double torsional parameter file :
+ /users/adam/unres/PARAM/torsion_double_631Gdp.parm
+ SCCOR parameter file : /users/adam/unres/PARAM/rotcorr_AM1.parm
+ Bond & inertia constant file : /users/adam/unres/PARAM/bond.parm
+ Bending parameter file : /users/adam/unres/PARAM/thetaml.5parm
+ Rotamer parameter file : /users/adam/unres/PARAM/scgauss.parm
+ Threading database : /users/adam/unres/PARAM/patterns.cart
+--------------------------------------------------------------------------------
+********************************************************************************
+United-residue force field calculation - parallel job.
+********************************************************************************
+ ### LAST MODIFIED 4/25/08 7:29PM by adam
+ ++++ Compile info ++++
+ Version 2.3 build 3385
+ compiled Mon Feb 20 13:36:59 2012
+ compiled by aks255@matrix.chem.cornell.edu
+ OS name: Linux
+ OS release: 2.6.34.8-68.fc13.x86_64
+ OS version: #1 SMP Thu Feb 17 15:03:58 UTC 2011
+ flags:
+ CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \\
+ -DPGI -DSPLITELE -DISNAN -DAMD64 \\
+ -DPROCOR -DLANG0 \\
+ -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+ INSTALL_DIR = /users/software/mpich-1.2.7p1_int...
+ FC= ifort
+ OPT = -O3 -ip -w
+ CFLAGS = -DSGI -c
+ FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
+ FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...
+ FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include
+ FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...
+ BIN = ../bin/unres_Tc_procor_oldparm_em64-D-sym...
+ LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf_em64/l...
+ ARCH = LINUX
+ PP = /lib/cpp -P
+ object = unres.o arcos.o cartprint.o chainbuild...
+ ++++ End of compile info ++++
+
+Potential is GB , exponents are 6 12
+
+Disulfide bridge parameters:
+S-S bridge energy: -5.50
+d0cm: 3.78 akcm: 15.10
+akth: 11.00 akct: 12.00
+v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
+ MPI: node= 0 iseed= -3059743
+ ran_num 0.781354584299726
+RMSDBC = 3.0
+RMSDBC1 = 0.5
+RMSDBC1MAX = 1.5
+DRMS = 0.1
+RMSDBCM = 3.0
+Time limit (min): 960.0
+ RESCALE_MODE 1
+ DISTCHAINMAX 100.000000000000
+Library routine used to diagonalize matrices.
+
+Energy-term weights (unscaled):
+
+WSCC= 1.352790 (SC-SC)
+WSCP= 1.593040 (SC-p)
+WELEC= 0.715340 (p-p electr)
+WVDWPP= 0.113710 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 1.138730 (bending)
+WSCLOC= 0.162580 (SC local)
+WTOR= 1.985990 (torsional)
+WTORD= 1.570690 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.160360 (multi-body 3-rd order)
+WCORR4= 0.428870 (multi-body 4th order)
+WCORR5= 0.000000 (multi-body 5th order)
+WCORR6= 0.000000 (multi-body 6th order)
+WSCCOR= 0.000000 (back-scloc correlation)
+WTURN3= 1.687220 (turns, 3rd order)
+WTURN4= 0.662300 (turns, 4th order)
+WTURN6= 0.000000 (turns, 6th order)
+
+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
+
+Energy-term weights (scaled):
+
+WSCC= 1.352790 (SC-SC)
+WSCP= 1.593040 (SC-p)
+WELEC= 0.715340 (p-p electr)
+WVDWPP= 0.113710 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 1.138730 (bending)
+WSCLOC= 0.162580 (SC local)
+WTOR= 1.985990 (torsional)
+WTORD= 1.570690 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.160360 (multi-body 3-rd order)
+WCORR4= 0.428870 (multi-body 4th order)
+WCORR5= 0.000000 (multi-body 5th order)
+WCORR6= 0.000000 (multi-body 6th order)
+WSCCOR= 0.000000 (back-scloc correlatkion)
+WTURN3= 1.687220 (turns, 3rd order)
+WTURN4= 0.662300 (turns, 4th order)
+WTURN6= 0.000000 (turns, 6th order)
+ Reference temperature for weights calculation: 300.000000000000
+ Parameters of the SS-bond potential:
+ D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
+ 11.0000000000000 AKCT 12.0000000000000
+ V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
+ 13.7000000000000
+ EBR -5.50000000000000
+PDB data will be read from file 1DKZ.pdb
+ 2 6 VAL 65.777 121.306 46.779
+ 3 5 LEU 65.714 123.947 44.045
+ 4 5 LEU 65.434 121.192 41.436
+ 5 5 LEU 64.778 117.442 41.198
+ 6 16 ASP 66.110 114.854 38.743
+ 7 6 VAL 62.982 113.037 37.571
+ 8 11 THR 61.870 110.458 35.021
+ 9 20 PRO 59.695 112.289 32.485
+ 10 5 LEU 57.857 109.143 31.317
+ 11 12 SER 57.121 105.673 32.685
+ 12 5 LEU 59.700 102.881 32.202
+ 13 10 GLY 58.770 99.204 31.989
+ 14 4 ILE 58.655 96.082 29.850
+ 15 15 GLU 56.418 94.330 27.399
+ 16 11 THR 54.304 91.528 28.856
+ 17 2 MET 52.016 88.922 27.234
+ 18 10 GLY 49.294 90.540 25.151
+ 19 10 GLY 51.631 93.257 23.870
+ 20 6 VAL 50.920 95.521 26.827
+ 21 2 MET 53.421 97.781 28.572
+ 22 11 THR 53.949 96.882 32.198
+ 23 11 THR 55.474 99.726 34.197
+ 24 5 LEU 58.410 99.117 36.528
+ 25 4 ILE 59.214 102.797 37.264
+ 26 9 ALA 56.392 105.341 37.161
+ 27 19 LYS 56.382 108.743 35.505
+ 28 14 ASN 57.822 111.611 37.547
+ 29 11 THR 59.804 109.382 39.849
+ 30 11 THR 62.903 111.025 41.279
+ 31 4 ILE 66.204 109.242 40.680
+ 32 20 PRO 68.231 107.368 41.802
+ 33 11 THR 65.576 104.663 42.126
+ 34 19 LYS 65.455 100.853 41.987
+ 35 17 HIS 62.275 98.815 41.474
+ 36 12 SER 61.700 95.126 40.751
+ 37 13 GLN 58.911 92.695 39.878
+ 38 6 VAL 58.829 88.952 39.192
+ 39 3 PHE 57.427 87.661 35.908
+ 40 12 SER 57.120 84.186 34.419
+ 41 11 THR 56.934 82.270 31.154
+ 42 9 ALA 53.898 82.384 28.872
+ 43 15 GLU 54.390 78.840 27.508
+ 44 16 ASP 55.146 75.362 28.902
+ 45 14 ASN 58.804 74.371 28.643
+ 46 13 GLN 59.739 77.922 27.550
+ 47 12 SER 63.534 78.166 27.595
+ 48 9 ALA 63.951 81.936 27.358
+ 49 6 VAL 62.139 85.228 27.922
+ 50 12 SER 62.654 88.418 25.924
+ 51 4 ILE 62.916 91.644 27.933
+ 52 17 HIS 61.747 94.530 25.775
+ 53 6 VAL 62.427 97.786 27.640
+ 54 5 LEU 59.887 100.550 27.051
+ 55 13 GLN 59.557 104.267 27.811
+ 56 10 GLY 56.140 105.914 27.545
+ 57 15 GLU 52.596 106.292 28.892
+ 58 18 ARG 50.698 104.104 26.420
+ 59 19 LYS 49.063 100.785 27.334
+ 60 18 ARG 50.090 99.192 24.051
+ 61 9 ALA 53.798 98.353 24.178
+ 62 9 ALA 54.100 99.174 20.457
+ 63 16 ASP 52.947 102.766 21.053
+ 64 14 ASN 55.817 103.387 23.444
+ 65 19 LYS 59.449 104.221 22.875
+ 66 12 SER 61.564 101.096 22.638
+ 67 5 LEU 64.786 101.487 24.592
+ 68 10 GLY 66.133 98.093 23.540
+ 69 13 GLN 65.789 94.372 24.270
+ 70 3 PHE 67.742 91.309 25.329
+ 71 14 ASN 67.024 87.667 26.165
+ 72 5 LEU 67.527 85.580 29.277
+ 73 16 ASP 67.912 81.892 28.309
+ 74 10 GLY 68.633 78.640 30.149
+ 75 4 ILE 65.219 78.468 31.805
+ 76 14 ASN 64.709 74.811 32.799
+ 77 20 PRO 61.604 72.848 31.693
+ 78 9 ALA 58.559 73.831 33.736
+ 79 20 PRO 54.845 74.429 33.375
+ 80 18 ARG 53.988 77.909 32.098
+ 81 10 GLY 53.780 80.487 34.886
+ 82 2 MET 56.066 78.613 37.248
+ 83 20 PRO 59.512 80.084 36.498
+ 84 13 GLN 60.474 83.192 38.501
+ 85 4 ILE 62.178 85.798 36.347
+ 86 15 GLU 62.950 88.805 38.495
+ 87 6 VAL 63.241 91.976 36.432
+ 88 11 THR 64.896 94.989 38.053
+ 89 3 PHE 65.006 98.580 36.758
+ 90 16 ASP 67.772 100.582 38.456
+ 91 4 ILE 68.428 104.246 37.623
+ 92 16 ASP 71.556 105.659 39.253
+ 93 9 ALA 72.628 109.212 40.167
+ 94 16 ASP 74.133 109.680 36.691
+ 95 10 GLY 70.736 108.878 35.175
+ 96 4 ILE 71.871 105.583 33.607
+ 97 5 LEU 69.172 102.861 33.535
+ 98 17 HIS 70.333 99.323 34.342
+ 99 6 VAL 67.745 96.618 33.521
+100 12 SER 68.356 93.045 34.688
+101 9 ALA 66.487 89.727 34.408
+102 19 LYS 67.337 86.883 36.759
+103 16 ASP 66.054 83.311 36.798
+104 19 LYS 65.653 82.464 40.475
+105 14 ASN 65.977 78.690 39.896
+106 12 SER 69.249 78.787 37.964
+107 10 GLY 70.564 82.109 39.174
+108 19 LYS 71.393 83.115 35.600
+109 15 GLU 71.109 86.841 34.794
+110 13 GLN 71.256 89.058 31.719
+111 19 LYS 71.447 92.839 31.669
+112 4 ILE 71.045 95.833 29.391
+113 11 THR 72.361 99.286 30.198
+114 4 ILE 70.720 102.391 28.738
+115 19 LYS 72.532 105.760 28.658
+116 9 ALA 70.761 108.731 30.281
+117 12 SER 70.497 110.477 26.914
+118 12 SER 68.553 107.603 25.349
+119 10 GLY 64.788 107.549 25.064
+120 5 LEU 62.566 110.423 23.972
+121 14 ASN 63.621 114.078 23.854
+122 15 GLU 61.793 116.973 25.556
+123 16 ASP 59.259 117.673 22.803
+124 15 GLU 58.630 113.955 22.228
+125 4 ILE 57.935 113.625 25.954
+126 13 GLN 55.308 116.351 25.615
+127 19 LYS 53.827 114.630 22.560
+128 2 MET 53.714 111.291 24.450
+129 6 VAL 51.800 112.797 27.354
+130 18 ARG 49.461 114.490 24.850
+131 16 ASP 48.734 111.295 22.905
+132 9 ALA 48.278 109.211 26.051
+133 15 GLU 45.572 111.640 27.172
+134 9 ALA 44.081 111.795 23.698
+135 14 ASN 43.873 107.979 23.647
+136 9 ALA 42.887 107.271 27.245
+137 15 GLU 39.694 105.475 26.192
+138 9 ALA 41.244 103.458 23.359
+139 16 ASP 43.950 102.377 25.807
+140 18 ARG 41.353 101.334 28.371
+141 19 LYS 39.644 99.243 25.686
+142 3 PHE 42.994 97.686 24.727
+143 15 GLU 43.764 96.913 28.369
+144 15 GLU 40.447 95.152 28.966
+145 5 LEU 40.838 93.240 25.677
+146 6 VAL 44.201 91.869 26.829
+147 13 GLN 42.724 91.090 30.268
+148 11 THR 40.005 89.087 28.506
+149 18 ARG 42.401 87.372 26.095
+150 14 ASN 44.775 86.424 28.914
+151 13 GLN 41.905 85.082 31.067
+152 10 GLY 40.704 83.019 28.108
+153 16 ASP 44.237 81.707 27.505
+154 17 HIS 44.452 80.585 31.142
+155 5 LEU 41.059 78.912 30.816
+156 5 LEU 42.080 77.173 27.616
+157 17 HIS 45.452 76.042 29.023
+158 12 SER 44.036 74.972 32.406
+159 11 THR 41.048 73.125 31.003
+160 18 ARG 43.289 71.112 28.653
+161 19 LYS 45.520 70.075 31.578
+162 13 GLN 42.488 69.097 33.616
+163 6 VAL 40.986 67.001 30.787
+164 15 GLU 44.183 64.955 30.578
+165 15 GLU 44.394 64.590 34.348
+166 9 ALA 40.770 63.442 34.431
+167 10 GLY 41.146 60.838 31.692
+168 16 ASP 38.403 58.200 31.920
+169 19 LYS 36.905 60.009 34.894
+170 5 LEU 35.426 62.458 32.399
+171 20 PRO 32.190 61.187 30.732
+172 9 ALA 32.213 61.062 26.913
+173 16 ASP 29.305 63.515 26.447
+174 16 ASP 31.118 66.030 28.656
+175 19 LYS 34.505 65.648 26.989
+176 11 THR 32.932 66.140 23.572
+177 9 ALA 31.232 69.391 24.570
+178 4 ILE 34.303 70.613 26.441
+179 15 GLU 36.725 69.943 23.613
+180 12 SER 34.537 71.605 20.998
+181 9 ALA 34.327 74.647 23.281
+182 5 LEU 38.103 74.595 23.724
+183 11 THR 38.675 74.584 19.976
+184 9 ALA 36.192 77.441 19.593
+185 5 LEU 37.893 79.348 22.420
+186 15 GLU 41.346 78.912 20.898
+187 11 THR 40.060 80.306 17.599
+188 9 ALA 38.534 83.299 19.382
+189 5 LEU 41.794 84.044 21.196
+190 19 LYS 43.416 84.512 17.763
+191 10 GLY 41.125 87.459 17.008
+192 15 GLU 40.423 90.920 18.439
+193 16 ASP 36.739 90.503 19.277
+194 19 LYS 36.356 90.691 23.064
+195 9 ALA 32.712 89.676 23.045
+196 9 ALA 33.563 86.624 20.939
+197 4 ILE 36.319 85.561 23.364
+198 15 GLU 33.956 86.070 26.298
+199 9 ALA 31.272 84.068 24.461
+200 19 LYS 33.560 81.083 24.092
+201 2 MET 34.753 81.310 27.708
+202 13 GLN 31.082 81.343 28.705
+203 15 GLU 30.277 78.257 26.621
+204 5 LEU 33.256 76.495 28.207
+205 9 ALA 32.009 77.494 31.675
+206 13 GLN 28.566 76.123 30.803
+207 6 VAL 29.748 72.687 29.658
+208 12 SER 32.700 72.060 32.019
+209 13 GLN 30.744 71.543 35.272
+210 19 LYS 31.518 67.819 35.552
+211 5 LEU 35.191 68.393 34.674
+212 2 MET 35.424 71.106 37.323
+213 15 GLU 33.930 68.743 39.917
+214 4 ILE 36.492 66.054 39.066
+215 9 ALA 39.458 68.439 38.828
+216 13 GLN 38.436 69.996 42.145
+218 14 ASN 51.409 86.848 38.000
+219 18 ARG 52.535 88.441 34.691
+220 5 LEU 53.957 86.385 31.774
+221 5 LEU 56.663 87.085 29.164
+222 5 LEU 56.996 85.756 25.610
+223 11 THR 60.168 84.413 23.938
+224 10 GLY 61.287 86.364 20.727
+ Nres: 224
+ 1 21 D 66.057 124.061 49.388 66.057 124.061 49.388
+ 2 6 VAL 65.777 121.306 46.779 66.053 121.635 47.396
+ 3 5 LEU 65.714 123.947 44.045 66.613 125.697 43.189
+ 4 5 LEU 65.434 121.192 41.436 65.925 121.288 40.864
+ 5 5 LEU 64.778 117.442 41.198 63.279 116.967 42.649
+ 6 16 ASP 66.110 114.854 38.743 68.068 114.870 39.056
+ 7 6 VAL 62.982 113.037 37.571 61.936 114.015 37.881
+ 8 11 THR 61.870 110.458 35.021 61.699 109.129 35.619
+ 9 20 PRO 59.695 112.289 32.485 60.900 112.223 31.770
+ 10 5 LEU 57.857 109.143 31.317 57.615 109.638 29.269
+ 11 12 SER 57.121 105.673 32.685 55.891 105.493 32.963
+ 12 5 LEU 59.700 102.881 32.202 61.523 103.917 32.343
+ 13 10 GLY 58.770 99.204 31.989 58.770 99.204 31.989
+ 14 4 ILE 58.655 96.082 29.850 59.286 94.641 30.947
+ 15 15 GLU 56.418 94.330 27.399 55.999 93.755 24.737
+ 16 11 THR 54.304 91.528 28.856 53.891 91.977 30.171
+ 17 2 MET 52.016 88.922 27.234 50.806 86.755 27.746
+ 18 10 GLY 49.294 90.540 25.151 49.294 90.540 25.151
+ 19 10 GLY 51.631 93.257 23.870 51.631 93.257 23.870
+ 20 6 VAL 50.920 95.521 26.827 50.112 95.238 28.019
+ 21 2 MET 53.421 97.781 28.572 54.726 100.073 29.017
+ 22 11 THR 53.949 96.882 32.198 53.800 95.571 32.802
+ 23 11 THR 55.474 99.726 34.197 54.933 101.061 34.384
+ 24 5 LEU 58.410 99.117 36.528 59.239 97.450 36.116
+ 25 4 ILE 59.214 102.797 37.264 61.091 103.101 37.572
+ 26 9 ALA 56.392 105.341 37.161 55.885 105.418 37.716
+ 27 19 LYS 56.382 108.743 35.505 54.527 110.832 34.270
+ 28 14 ASN 57.822 111.611 37.547 56.578 112.951 36.852
+ 29 11 THR 59.804 109.382 39.849 59.763 107.927 39.994
+ 30 11 THR 62.903 111.025 41.279 62.590 111.693 42.518
+ 31 4 ILE 66.204 109.242 40.680 66.649 109.365 38.804
+ 32 20 PRO 68.231 107.368 41.802 69.169 107.847 42.715
+ 33 11 THR 65.576 104.663 42.126 64.287 104.906 41.488
+ 34 19 LYS 65.455 100.853 41.987 67.495 98.524 42.930
+ 35 17 HIS 62.275 98.815 41.474 60.813 101.121 41.814
+ 36 12 SER 61.700 95.126 40.751 62.770 94.752 41.285
+ 37 13 GLN 58.911 92.695 39.878 56.457 93.338 38.743
+ 38 6 VAL 58.829 88.952 39.192 59.120 87.876 40.142
+ 39 3 PHE 57.427 87.661 35.908 57.515 90.471 35.060
+ 40 12 SER 57.120 84.186 34.419 56.543 83.173 34.923
+ 41 11 THR 56.934 82.270 31.154 57.709 81.066 31.294
+ 42 9 ALA 53.898 82.384 28.872 53.824 82.882 28.296
+ 43 15 GLU 54.390 78.840 27.508 54.619 78.827 26.773
+ 44 16 ASP 55.146 75.362 28.902 53.436 74.422 29.327
+ 45 14 ASN 58.804 74.371 28.643 59.751 72.873 27.701
+ 46 13 GLN 59.739 77.922 27.550 58.769 80.572 27.430
+ 47 12 SER 63.534 78.166 27.595 64.122 77.801 26.535
+ 48 9 ALA 63.951 81.936 27.358 64.425 82.079 26.767
+ 49 6 VAL 62.139 85.228 27.922 61.914 85.331 29.383
+ 50 12 SER 62.654 88.418 25.924 62.416 88.124 24.723
+ 51 4 ILE 62.916 91.644 27.933 63.441 91.488 29.514
+ 52 17 HIS 61.747 94.530 25.775 60.574 95.704 23.582
+ 53 6 VAL 62.427 97.786 27.640 63.637 98.138 28.375
+ 54 5 LEU 59.887 100.550 27.051 58.321 99.258 26.267
+ 55 13 GLN 59.557 104.267 27.811 61.156 106.582 27.722
+ 56 10 GLY 56.140 105.914 27.545 56.140 105.914 27.545
+ 57 15 GLU 52.596 106.292 28.892 53.005 107.662 30.483
+ 58 18 ARG 50.698 104.104 26.420 49.534 105.306 23.894
+ 59 19 LYS 49.063 100.785 27.334 47.951 101.870 29.093
+ 60 18 ARG 50.090 99.192 24.051 47.954 98.603 21.181
+ 61 9 ALA 53.798 98.353 24.178 54.085 97.649 24.254
+ 62 9 ALA 54.100 99.174 20.457 53.700 98.829 19.903
+ 63 16 ASP 52.947 102.766 21.053 51.019 102.606 20.637
+ 64 14 ASN 55.817 103.387 23.444 54.869 102.913 25.115
+ 65 19 LYS 59.449 104.221 22.875 61.737 105.425 22.107
+ 66 12 SER 61.564 101.096 22.638 61.890 100.127 21.913
+ 67 5 LEU 64.786 101.487 24.592 64.454 102.774 26.208
+ 68 10 GLY 66.133 98.093 23.540 66.133 98.093 23.540
+ 69 13 GLN 65.789 94.372 24.270 64.258 93.099 22.243
+ 70 3 PHE 67.742 91.309 25.329 67.932 91.922 28.248
+ 71 14 ASN 67.024 87.667 26.165 66.593 87.094 24.316
+ 72 5 LEU 67.527 85.580 29.277 67.379 85.394 31.338
+ 73 16 ASP 67.912 81.892 28.309 69.559 81.459 27.216
+ 74 10 GLY 68.633 78.640 30.149 68.633 78.640 30.149
+ 75 4 ILE 65.219 78.468 31.805 63.953 79.900 31.677
+ 76 14 ASN 64.709 74.811 32.799 66.218 74.406 34.009
+ 77 20 PRO 61.604 72.848 31.693 62.626 71.882 31.575
+ 78 9 ALA 58.559 73.831 33.736 58.803 74.370 34.218
+ 79 20 PRO 54.845 74.429 33.375 54.826 73.637 34.527
+ 80 18 ARG 53.988 77.909 32.098 50.799 79.496 31.081
+ 81 10 GLY 53.780 80.487 34.886 53.780 80.487 34.886
+ 82 2 MET 56.066 78.613 37.248 55.232 76.893 38.102
+ 83 20 PRO 59.512 80.084 36.498 59.226 79.583 35.226
+ 84 13 GLN 60.474 83.192 38.501 60.163 82.402 41.120
+ 85 4 ILE 62.178 85.798 36.347 62.326 85.299 34.786
+ 86 15 GLU 62.950 88.805 38.495 64.163 89.549 40.863
+ 87 6 VAL 63.241 91.976 36.432 62.542 92.192 35.178
+ 88 11 THR 64.896 94.989 38.053 65.797 94.789 39.181
+ 89 3 PHE 65.006 98.580 36.758 63.142 98.611 34.397
+ 90 16 ASP 67.772 100.582 38.456 69.433 100.436 39.526
+ 91 4 ILE 68.428 104.246 37.623 67.016 105.176 36.706
+ 92 16 ASP 71.556 105.659 39.253 73.038 105.354 37.970
+ 93 9 ALA 72.628 109.212 40.167 73.163 109.377 40.681
+ 94 16 ASP 74.133 109.680 36.691 76.021 109.136 36.893
+ 95 10 GLY 70.736 108.878 35.175 70.736 108.878 35.175
+ 96 4 ILE 71.871 105.583 33.607 73.740 105.286 33.397
+ 97 5 LEU 69.172 102.861 33.535 67.183 102.298 33.007
+ 98 17 HIS 70.333 99.323 34.342 72.644 100.389 35.311
+ 99 6 VAL 67.745 96.618 33.521 66.587 96.761 32.625
+100 12 SER 68.356 93.045 34.688 68.741 92.980 35.899
+101 9 ALA 66.487 89.727 34.408 66.222 89.546 33.716
+102 19 LYS 67.337 86.883 36.759 68.924 87.171 39.356
+103 16 ASP 66.054 83.311 36.798 65.906 81.478 36.038
+104 19 LYS 65.653 82.464 40.475 63.880 84.522 42.153
+105 14 ASN 65.977 78.690 39.896 65.801 76.975 38.877
+106 12 SER 69.249 78.787 37.964 69.028 79.050 36.752
+107 10 GLY 70.564 82.109 39.174 70.564 82.109 39.174
+108 19 LYS 71.393 83.115 35.600 71.808 80.789 33.453
+109 15 GLU 71.109 86.841 34.794 71.672 89.072 36.389
+110 13 GLN 71.256 89.058 31.719 72.088 87.961 30.025
+111 19 LYS 71.447 92.839 31.669 73.061 93.759 34.054
+112 4 ILE 71.045 95.833 29.391 69.750 96.294 28.050
+113 11 THR 72.361 99.286 30.198 73.579 99.440 30.941
+114 4 ILE 70.720 102.391 28.738 68.922 101.947 28.329
+115 19 LYS 72.532 105.760 28.658 74.070 106.225 26.204
+116 9 ALA 70.761 108.731 30.281 71.076 109.173 30.809
+117 12 SER 70.497 110.477 26.914 71.612 110.481 26.313
+118 12 SER 68.553 107.603 25.349 69.236 106.545 25.415
+119 10 GLY 64.788 107.549 25.064 64.788 107.549 25.064
+120 5 LEU 62.566 110.423 23.972 60.643 109.670 23.514
+121 14 ASN 63.621 114.078 23.854 63.374 114.781 21.994
+122 15 GLU 61.793 116.973 25.556 62.102 117.642 25.726
+123 16 ASP 59.259 117.673 22.803 59.809 119.186 21.657
+124 15 GLU 58.630 113.955 22.228 60.726 112.807 20.820
+125 4 ILE 57.935 113.625 25.954 59.277 113.796 27.318
+126 13 GLN 55.308 116.351 25.615 55.453 117.069 25.423
+127 19 LYS 53.827 114.630 22.560 53.816 113.083 19.955
+128 2 MET 53.714 111.291 24.450 54.433 109.294 24.988
+129 6 VAL 51.800 112.797 27.354 52.181 113.594 28.517
+130 18 ARG 49.461 114.490 24.850 51.528 117.107 22.987
+131 16 ASP 48.734 111.295 22.905 49.781 111.223 21.232
+132 9 ALA 48.278 109.211 26.051 48.769 109.158 26.632
+133 15 GLU 45.572 111.640 27.172 45.706 112.349 27.396
+134 9 ALA 44.081 111.795 23.698 44.466 112.001 23.075
+135 14 ASN 43.873 107.979 23.647 44.951 107.879 21.995
+136 9 ALA 42.887 107.271 27.245 42.704 107.779 27.776
+137 15 GLU 39.694 105.475 26.192 39.079 105.805 25.876
+138 9 ALA 41.244 103.458 23.359 41.601 103.760 22.756
+139 16 ASP 43.950 102.377 25.807 45.640 103.382 25.649
+140 18 ARG 41.353 101.334 28.371 38.911 102.338 31.201
+141 19 LYS 39.644 99.243 25.686 37.145 100.073 24.795
+142 3 PHE 42.994 97.686 24.727 45.843 97.048 24.142
+143 15 GLU 43.764 96.913 28.369 43.839 97.415 28.938
+144 15 GLU 40.447 95.152 28.966 37.958 96.403 28.470
+145 5 LEU 40.838 93.240 25.677 40.993 93.087 23.594
+146 6 VAL 44.201 91.869 26.829 45.557 92.410 26.746
+147 13 GLN 42.724 91.090 30.268 42.056 91.516 32.619
+148 11 THR 40.005 89.087 28.506 38.781 89.514 27.843
+149 18 ARG 42.401 87.372 26.095 42.822 87.725 25.571
+150 14 ASN 44.775 86.424 28.914 46.306 87.714 28.910
+151 13 GLN 41.905 85.082 31.067 40.444 87.065 32.434
+152 10 GLY 40.704 83.019 28.108 40.704 83.019 28.108
+153 16 ASP 44.237 81.707 27.505 46.209 81.774 27.283
+154 17 HIS 44.452 80.585 31.142 44.014 80.424 33.805
+155 5 LEU 41.059 78.912 30.816 39.032 79.425 31.074
+156 5 LEU 42.080 77.173 27.616 42.708 77.203 25.609
+157 17 HIS 45.452 76.042 29.023 48.109 76.101 29.717
+158 12 SER 44.036 74.972 32.406 43.902 75.832 33.320
+159 11 THR 41.048 73.125 31.003 39.767 73.583 30.471
+160 18 ARG 43.289 71.112 28.653 43.897 72.836 25.002
+161 19 LYS 45.520 70.075 31.578 45.899 70.546 32.045
+162 13 GLN 42.488 69.097 33.616 41.540 71.380 34.881
+163 6 VAL 40.986 67.001 30.787 40.437 67.307 29.463
+164 15 GLU 44.183 64.955 30.578 44.874 65.243 30.426
+165 15 GLU 44.394 64.590 34.348 44.533 65.154 34.838
+166 9 ALA 40.770 63.442 34.431 40.165 63.868 34.254
+167 10 GLY 41.146 60.838 31.692 41.146 60.838 31.692
+168 16 ASP 38.403 58.200 31.920 39.252 56.514 31.334
+169 19 LYS 36.905 60.009 34.894 38.832 60.514 37.419
+170 5 LEU 35.426 62.458 32.399 35.620 64.353 31.515
+171 20 PRO 32.190 61.187 30.732 31.692 61.802 31.888
+172 9 ALA 32.213 61.062 26.913 32.045 60.460 26.486
+173 16 ASP 29.305 63.515 26.447 27.596 62.512 26.693
+174 16 ASP 31.118 66.030 28.656 30.407 65.814 30.479
+175 19 LYS 34.505 65.648 26.989 37.024 64.268 26.244
+176 11 THR 32.932 66.140 23.572 32.115 65.285 22.738
+177 9 ALA 31.232 69.391 24.570 30.685 69.448 25.095
+178 4 ILE 34.303 70.613 26.441 34.824 69.988 28.176
+179 15 GLU 36.725 69.943 23.613 38.233 67.626 23.777
+180 12 SER 34.537 71.605 20.998 33.506 70.987 20.593
+181 9 ALA 34.327 74.647 23.281 33.986 74.645 23.955
+182 5 LEU 38.103 74.595 23.724 38.873 73.451 25.325
+183 11 THR 38.675 74.584 19.976 38.573 73.600 18.927
+184 9 ALA 36.192 77.441 19.593 35.455 77.410 19.784
+185 5 LEU 37.893 79.348 22.420 38.343 79.677 24.424
+186 15 GLU 41.346 78.912 20.898 43.404 77.141 20.502
+187 11 THR 40.060 80.306 17.599 39.204 79.767 16.558
+188 9 ALA 38.534 83.299 19.382 38.011 83.255 19.930
+189 5 LEU 41.794 84.044 21.196 42.093 82.986 22.986
+190 19 LYS 43.416 84.512 17.763 44.298 81.849 16.768
+191 10 GLY 41.125 87.459 17.008 41.125 87.459 17.008
+192 15 GLU 40.423 90.920 18.439 42.452 91.782 17.945
+193 16 ASP 36.739 90.503 19.277 34.856 90.187 18.722
+194 19 LYS 36.356 90.691 23.064 36.139 92.434 25.694
+195 9 ALA 32.712 89.676 23.045 32.141 90.042 22.694
+196 9 ALA 33.563 86.624 20.939 33.865 86.636 20.241
+197 4 ILE 36.319 85.561 23.364 38.046 86.414 23.467
+198 15 GLU 33.956 86.070 26.298 33.684 88.713 27.193
+199 9 ALA 31.272 84.068 24.461 31.023 84.207 23.761
+200 19 LYS 33.560 81.083 24.092 33.267 80.990 21.556
+201 2 MET 34.753 81.310 27.708 36.431 83.004 28.538
+202 13 GLN 31.082 81.343 28.705 28.732 82.792 28.473
+203 15 GLU 30.277 78.257 26.621 30.384 77.067 24.112
+204 5 LEU 33.256 76.495 28.207 35.314 76.176 28.344
+205 9 ALA 32.009 77.494 31.675 31.947 78.207 31.950
+206 13 GLN 28.566 76.123 30.803 27.067 78.076 29.470
+207 6 VAL 29.748 72.687 29.658 29.938 72.719 28.218
+208 12 SER 32.700 72.060 32.019 33.685 72.753 31.579
+209 13 GLN 30.744 71.543 35.272 28.226 72.174 36.321
+210 19 LYS 31.518 67.819 35.552 31.308 65.296 36.097
+211 5 LEU 35.191 68.393 34.674 36.719 68.907 33.447
+212 2 MET 35.424 71.106 37.323 35.761 72.738 36.324
+213 15 GLU 33.930 68.743 39.917 32.394 66.602 40.072
+214 4 ILE 36.492 66.054 39.066 36.294 64.856 37.605
+215 9 ALA 39.458 68.439 38.828 39.523 69.005 38.325
+216 13 GLN 38.436 69.996 42.145 36.974 70.339 43.991
+217 21 D 41.168 74.987 42.767 41.168 74.987 42.767
+218 14 ASN 51.409 86.848 38.000 50.769 85.400 39.238
+219 18 ARG 52.535 88.441 34.691 50.462 91.046 33.548
+220 5 LEU 53.957 86.385 31.774 52.603 84.836 31.943
+221 5 LEU 56.663 87.085 29.164 58.088 88.246 30.227
+222 5 LEU 56.996 85.756 25.610 55.366 86.449 24.493
+223 11 THR 60.168 84.413 23.938 60.293 82.934 24.009
+224 10 GLY 61.287 86.364 20.727 61.287 86.364 20.727
+VAL 2 0.43262 -0.85156 -0.29610
+LEU 3 -0.84087 0.35436 0.40911
+LEU 4 -0.82892 0.10050 0.55027
+LEU 5 -0.98701 -0.12963 0.09494
+ASP 6 -0.89213 -0.39864 0.21259
+VAL 7 -0.87582 -0.09743 0.47270
+THR 8 -0.85155 -0.16458 0.49777
+PRO 9 -0.03297 -0.26647 0.96328
+LEU 10 -0.95364 -0.20447 0.22083
+SER 11 -0.95896 -0.10424 0.26369
+LEU 12 -0.95611 -0.27143 0.11034
+GLY 13 0.00000 0.00000 0.00000
+ILE 14 -0.74834 0.03584 0.66234
+GLU 15 -0.88719 0.40697 0.21741
+THR 16 -0.86753 -0.08003 0.49090
+MET 17 -0.81605 0.39167 0.42504
+GLY 18 0.00000 0.00000 0.00000
+GLY 19 0.00000 0.00000 0.00000
+VAL 20 -0.80200 0.29000 0.52219
+MET 21 -0.80187 0.55870 0.21177
+THR 22 -0.99068 0.06145 0.12157
+THR 23 -0.97649 0.14382 0.16058
+LEU 24 -0.85636 -0.29654 0.42275
+ILE 25 -0.98972 -0.13705 0.04083
+ALA 26 -0.88343 0.17814 0.43337
+LYS 27 -0.68612 0.50759 0.52114
+ASN 28 -0.76866 -0.59278 0.24036
+THR 29 -0.96327 0.12939 0.23531
+THR 30 -0.84605 -0.11382 0.52081
+ILE 31 -0.97242 0.03885 -0.22996
+PRO 32 -0.81256 -0.12014 0.57036
+THR 33 -0.79306 0.18190 0.58135
+LYS 34 -0.93151 0.28707 0.22334
+HIS 35 -0.90487 -0.42546 0.01414
+SER 36 -0.91358 -0.24096 0.32758
+GLN 37 -0.91948 0.24991 0.30349
+VAL 38 -0.98416 0.12504 0.12570
+PHE 39 -0.85010 -0.46496 0.24728
+SER 40 -0.84611 0.36618 0.38730
+THR 41 -0.86317 -0.11444 0.49178
+ALA 42 -0.66217 0.13725 0.73667
+GLU 43 -0.92191 0.06434 0.38202
+ASP 44 -0.96342 -0.22665 0.14302
+ASN 45 -0.79958 0.16763 0.57669
+GLN 46 -0.91329 0.31930 0.25290
+SER 47 -0.48042 0.16490 0.86140
+ALA 48 -0.85841 0.02785 0.51220
+VAL 49 -0.83364 -0.11317 0.54059
+SER 50 -0.94159 -0.25504 0.21992
+ILE 51 -0.98609 -0.16308 -0.03220
+HIS 52 -0.86621 0.49887 0.02838
+VAL 53 -0.98693 0.08484 0.13701
+LEU 54 -0.95678 -0.25987 0.13052
+GLN 55 -0.88743 0.34500 0.30569
+GLY 56 0.00000 0.00000 0.00000
+GLU 57 -0.85336 -0.51982 0.03939
+ARG 58 -0.94221 0.07035 -0.32755
+LYS 59 -0.68806 -0.68656 0.23497
+ARG 60 -0.99966 0.01809 0.01858
+ALA 61 -0.59140 0.21875 0.77614
+ALA 62 -0.67712 0.13085 0.72415
+ASP 63 -0.76572 -0.48835 0.41857
+ASN 64 -0.95302 -0.27977 0.11610
+LYS 65 -0.74198 0.65485 -0.14362
+SER 66 -0.86283 0.40303 0.30512
+LEU 67 -0.83891 -0.33735 0.42712
+GLY 68 0.00000 0.00000 0.00000
+GLN 69 -0.73147 0.12391 0.67052
+PHE 70 -0.18518 0.07834 0.97958
+ASN 71 -0.94310 -0.28543 0.17056
+LEU 72 -0.89391 0.41946 0.15804
+ASP 73 -0.46492 0.26955 0.84333
+GLY 74 0.00000 0.00000 0.00000
+ILE 75 -0.97694 -0.07093 0.20141
+ASN 76 -0.96483 -0.25008 0.08099
+PRO 77 -0.52349 -0.61515 0.58954
+ALA 78 -0.79382 0.00155 0.60815
+PRO 79 -0.58033 -0.56637 0.58518
+ARG 80 -0.48897 0.48890 0.72242
+GLY 81 0.00000 0.00000 0.00000
+MET 82 -0.94903 -0.21333 0.23202
+PRO 83 -0.63775 -0.56940 0.51871
+GLN 84 -0.91798 -0.33343 0.21479
+ILE 85 -0.97025 -0.24139 0.01854
+GLU 86 -0.89160 0.35305 0.28354
+VAL 87 -0.98247 0.05633 0.17770
+THR 88 -0.98275 0.06500 0.17312
+PHE 89 -0.93202 -0.32411 -0.16212
+ASP 90 -0.88296 0.43723 0.17092
+ILE 91 -0.98222 -0.11118 0.15128
+ASP 92 -0.45999 0.10517 0.88167
+ALA 93 -0.61894 0.17603 0.76546
+ASP 94 -0.76205 -0.41763 0.49484
+GLY 95 0.00000 0.00000 0.00000
+ILE 96 -0.96670 -0.06353 0.24789
+LEU 97 -0.88863 0.44574 0.10793
+HIS 98 -0.82076 -0.57003 0.03765
+VAL 99 -0.98595 0.10980 0.12587
+SER 100 -0.74323 0.11612 0.65888
+ALA 101 -0.90337 -0.01151 0.42871
+LYS 102 -0.97290 0.17569 0.15033
+ASP 103 -0.85621 0.46169 0.23183
+LYS 104 -0.86653 -0.23103 0.44244
+ASN 105 -0.56833 0.71610 0.40522
+SER 106 -0.40788 0.10331 0.90717
+GLY 107 0.00000 0.00000 0.00000
+LYS 108 -0.98755 -0.06522 0.14315
+GLU 109 -0.86952 0.35067 0.34779
+GLN 110 -0.91517 -0.06852 -0.39720
+LYS 111 -0.94976 0.01567 0.31259
+ILE 112 -0.89921 0.29346 0.32450
+THR 113 -0.99438 0.01538 0.10471
+ILE 114 -0.97340 -0.20070 0.11052
+LYS 115 -0.84449 -0.04095 0.53400
+ALA 116 -0.66627 0.12544 0.73508
+SER 117 -0.44859 0.07155 0.89087
+SER 118 -0.91530 -0.11150 0.38703
+GLY 119 0.00000 0.00000 0.00000
+LEU 120 -0.98844 -0.14774 0.03397
+ASN 121 -0.45878 0.13662 0.87798
+GLU 122 -0.64379 0.20136 0.73824
+ASP 123 -0.77891 -0.22858 0.58399
+GLU 124 -0.66399 -0.17538 0.72688
+ILE 125 -0.72853 0.05548 0.68276
+GLN 126 -0.62008 0.18979 0.76124
+LYS 127 -0.64061 0.66381 0.38597
+MET 128 -0.90135 0.39020 0.18791
+VAL 129 -0.79587 0.18243 0.57733
+ARG 130 -0.53121 -0.09313 0.84211
+ASP 131 -0.80703 -0.26278 0.52882
+ALA 132 -0.60836 0.22463 0.76121
+GLU 133 -0.62226 0.17806 0.76229
+ALA 134 -0.59970 0.19689 0.77562
+ASN 135 -0.75052 -0.57932 0.31798
+ALA 136 -0.65725 0.20378 0.72560
+GLU 137 -0.62427 0.22503 0.74810
+ALA 138 -0.59477 0.20289 0.77787
+ASP 139 -0.85500 -0.25627 0.45089
+ARG 140 -0.86127 0.34234 0.37553
+LYS 141 -0.91962 -0.25693 0.29712
+PHE 142 -0.66240 0.71822 0.21303
+GLU 143 -0.64045 0.22401 0.73460
+GLU 144 -0.49354 0.26407 0.82866
+LEU 145 -0.78785 0.48566 0.37870
+VAL 146 -0.81723 0.12952 0.56157
+GLN 147 -0.87517 0.42065 0.23902
+THR 148 -0.75895 0.19294 0.62191
+ARG 149 -0.61766 0.20527 0.75919
+ASN 150 -0.80309 -0.33687 0.49149
+GLN 151 -0.71069 -0.12900 0.69158
+GLY 152 0.00000 0.00000 0.00000
+ASP 153 -0.69829 0.61067 0.37346
+HIS 154 -0.60858 0.73241 0.30529
+LEU 155 -0.87572 0.18566 0.44570
+LEU 156 -0.71080 0.54170 0.44868
+HIS 157 -0.79715 0.54292 0.26418
+SER 158 -0.75110 -0.01840 0.65993
+THR 159 -0.80846 0.15344 0.56820
+ARG 160 -0.80267 -0.20861 0.55875
+LYS 161 -0.58262 0.25440 0.77191
+GLN 162 -0.69898 -0.23800 0.67438
+VAL 163 -0.76424 0.22755 0.60346
+GLU 164 -0.54375 0.26695 0.79566
+GLU 165 -0.68103 0.13846 0.71905
+ALA 166 -0.65335 0.19585 0.73128
+GLY 167 0.00000 0.00000 0.00000
+ASP 168 -0.75909 -0.38618 0.52407
+LYS 169 -0.75939 -0.14081 0.63521
+LEU 170 -0.92615 0.37665 -0.01935
+PRO 171 -0.60198 -0.61573 0.50842
+ALA 172 -0.64015 0.21417 0.73779
+ASP 173 -0.69051 -0.25229 0.67790
+ASP 174 -0.75507 -0.28624 0.58987
+LYS 175 -0.78342 0.51222 0.35197
+THR 176 -0.78802 0.18684 0.58661
+ALA 177 -0.56701 0.24207 0.78734
+ILE 178 -0.74672 0.07839 0.66051
+GLU 179 -0.86014 -0.18412 0.47566
+SER 180 -0.70384 -0.04300 0.70905
+ALA 181 -0.63944 0.15083 0.75390
+LEU 182 -0.82766 -0.16327 0.53696
+THR 183 -0.77979 0.22476 0.58431
+ALA 184 -0.59804 0.21766 0.77134
+LEU 185 -0.79698 0.47085 0.37831
+GLU 186 -0.83250 0.31786 0.45377
+THR 187 -0.76832 0.20535 0.60623
+ALA 188 -0.59560 0.21624 0.77363
+LEU 189 -0.82877 -0.24275 0.50419
+LYS 190 -0.79924 -0.34222 0.49406
+GLY 191 0.00000 0.00000 0.00000
+GLU 192 -0.81825 -0.56524 0.10474
+ASP 193 -0.90619 0.42237 0.02063
+LYS 194 -0.69716 0.52720 0.48582
+ALA 195 -0.63059 0.20972 0.74724
+ALA 196 -0.63632 0.19792 0.74560
+ILE 197 -0.71777 0.07068 0.69268
+GLU 198 -0.71432 -0.10371 0.69209
+ALA 199 -0.60145 0.22621 0.76622
+LYS 200 -0.75114 -0.63684 0.17384
+MET 201 -0.76426 0.00722 0.64486
+GLN 202 -0.72654 0.41506 0.54759
+GLU 203 -0.68703 0.48868 0.53776
+LEU 204 -0.82952 0.40076 0.38897
+ALA 205 -0.66201 0.17782 0.72809
+GLN 206 -0.74647 -0.20772 0.63217
+VAL 207 -0.65841 -0.12624 0.74200
+SER 208 -0.80525 -0.30587 0.50795
+GLN 209 -0.83188 0.25177 0.49456
+LYS 210 -0.87883 0.47159 -0.07250
+LEU 211 -0.77839 0.49899 0.38096
+MET 212 -0.84494 -0.48312 0.22950
+GLU 213 -0.43084 0.65649 0.61919
+ILE 214 -0.72430 0.08074 0.68474
+ALA 215 -0.61212 0.19756 0.76569
+GLN 216 -0.84575 0.50212 -0.18052
+D 217 0.00000 0.00000 0.00000
+ASN 218 -0.03093 -0.97884 0.20229
+ARG 219 -0.81533 0.02652 -0.57839
+LEU 220 -0.94582 -0.30543 0.11018
+LEU 221 -0.97412 -0.20249 0.10043
+LEU 222 -0.94423 -0.11954 0.30683
+THR 223 -0.84300 -0.06690 0.53373
+GLY 224 0.00000 0.00000 0.00000
+ symetr 1
+nsup=223 nstart_sup= 2
+ ITEL
+ 1 21 0
+ 2 6 1
+ 3 5 1
+ 4 5 1
+ 5 5 1
+ 6 16 1
+ 7 6 1
+ 8 11 2
+ 9 20 1
+ 10 5 1
+ 11 12 1
+ 12 5 1
+ 13 10 1
+ 14 4 1
+ 15 15 1
+ 16 11 1
+ 17 2 1
+ 18 10 1
+ 19 10 1
+ 20 6 1
+ 21 2 1
+ 22 11 1
+ 23 11 1
+ 24 5 1
+ 25 4 1
+ 26 9 1
+ 27 19 1
+ 28 14 1
+ 29 11 1
+ 30 11 1
+ 31 4 2
+ 32 20 1
+ 33 11 1
+ 34 19 1
+ 35 17 1
+ 36 12 1
+ 37 13 1
+ 38 6 1
+ 39 3 1
+ 40 12 1
+ 41 11 1
+ 42 9 1
+ 43 15 1
+ 44 16 1
+ 45 14 1
+ 46 13 1
+ 47 12 1
+ 48 9 1
+ 49 6 1
+ 50 12 1
+ 51 4 1
+ 52 17 1
+ 53 6 1
+ 54 5 1
+ 55 13 1
+ 56 10 1
+ 57 15 1
+ 58 18 1
+ 59 19 1
+ 60 18 1
+ 61 9 1
+ 62 9 1
+ 63 16 1
+ 64 14 1
+ 65 19 1
+ 66 12 1
+ 67 5 1
+ 68 10 1
+ 69 13 1
+ 70 3 1
+ 71 14 1
+ 72 5 1
+ 73 16 1
+ 74 10 1
+ 75 4 1
+ 76 14 2
+ 77 20 1
+ 78 9 2
+ 79 20 1
+ 80 18 1
+ 81 10 1
+ 82 2 2
+ 83 20 1
+ 84 13 1
+ 85 4 1
+ 86 15 1
+ 87 6 1
+ 88 11 1
+ 89 3 1
+ 90 16 1
+ 91 4 1
+ 92 16 1
+ 93 9 1
+ 94 16 1
+ 95 10 1
+ 96 4 1
+ 97 5 1
+ 98 17 1
+ 99 6 1
+ 100 12 1
+ 101 9 1
+ 102 19 1
+ 103 16 1
+ 104 19 1
+ 105 14 1
+ 106 12 1
+ 107 10 1
+ 108 19 1
+ 109 15 1
+ 110 13 1
+ 111 19 1
+ 112 4 1
+ 113 11 1
+ 114 4 1
+ 115 19 1
+ 116 9 1
+ 117 12 1
+ 118 12 1
+ 119 10 1
+ 120 5 1
+ 121 14 1
+ 122 15 1
+ 123 16 1
+ 124 15 1
+ 125 4 1
+ 126 13 1
+ 127 19 1
+ 128 2 1
+ 129 6 1
+ 130 18 1
+ 131 16 1
+ 132 9 1
+ 133 15 1
+ 134 9 1
+ 135 14 1
+ 136 9 1
+ 137 15 1
+ 138 9 1
+ 139 16 1
+ 140 18 1
+ 141 19 1
+ 142 3 1
+ 143 15 1
+ 144 15 1
+ 145 5 1
+ 146 6 1
+ 147 13 1
+ 148 11 1
+ 149 18 1
+ 150 14 1
+ 151 13 1
+ 152 10 1
+ 153 16 1
+ 154 17 1
+ 155 5 1
+ 156 5 1
+ 157 17 1
+ 158 12 1
+ 159 11 1
+ 160 18 1
+ 161 19 1
+ 162 13 1
+ 163 6 1
+ 164 15 1
+ 165 15 1
+ 166 9 1
+ 167 10 1
+ 168 16 1
+ 169 19 1
+ 170 5 2
+ 171 20 1
+ 172 9 1
+ 173 16 1
+ 174 16 1
+ 175 19 1
+ 176 11 1
+ 177 9 1
+ 178 4 1
+ 179 15 1
+ 180 12 1
+ 181 9 1
+ 182 5 1
+ 183 11 1
+ 184 9 1
+ 185 5 1
+ 186 15 1
+ 187 11 1
+ 188 9 1
+ 189 5 1
+ 190 19 1
+ 191 10 1
+ 192 15 1
+ 193 16 1
+ 194 19 1
+ 195 9 1
+ 196 9 1
+ 197 4 1
+ 198 15 1
+ 199 9 1
+ 200 19 1
+ 201 2 1
+ 202 13 1
+ 203 15 1
+ 204 5 1
+ 205 9 1
+ 206 13 1
+ 207 6 1
+ 208 12 1
+ 209 13 1
+ 210 19 1
+ 211 5 1
+ 212 2 1
+ 213 15 1
+ 214 4 1
+ 215 9 1
+ 216 13 0
+ 217 21 0
+ 218 14 1
+ 219 18 1
+ 220 5 1
+ 221 5 1
+ 222 5 1
+ 223 11 1
+ ns= 0 iss:
+Boundaries in phi angle sampling:
+D 1 -180.0 180.0
+VAL 2 -180.0 180.0
+LEU 3 -180.0 180.0
+LEU 4 -180.0 180.0
+LEU 5 -180.0 180.0
+ASP 6 -180.0 180.0
+VAL 7 -180.0 180.0
+THR 8 -180.0 180.0
+PRO 9 -180.0 180.0
+LEU 10 -180.0 180.0
+SER 11 -180.0 180.0
+LEU 12 -180.0 180.0
+GLY 13 -180.0 180.0
+ILE 14 -180.0 180.0
+GLU 15 -180.0 180.0
+THR 16 -180.0 180.0
+MET 17 -180.0 180.0
+GLY 18 -180.0 180.0
+GLY 19 -180.0 180.0
+VAL 20 -180.0 180.0
+MET 21 -180.0 180.0
+THR 22 -180.0 180.0
+THR 23 -180.0 180.0
+LEU 24 -180.0 180.0
+ILE 25 -180.0 180.0
+ALA 26 -180.0 180.0
+LYS 27 -180.0 180.0
+ASN 28 -180.0 180.0
+THR 29 -180.0 180.0
+THR 30 -180.0 180.0
+ILE 31 -180.0 180.0
+PRO 32 -180.0 180.0
+THR 33 -180.0 180.0
+LYS 34 -180.0 180.0
+HIS 35 -180.0 180.0
+SER 36 -180.0 180.0
+GLN 37 -180.0 180.0
+VAL 38 -180.0 180.0
+PHE 39 -180.0 180.0
+SER 40 -180.0 180.0
+THR 41 -180.0 180.0
+ALA 42 -180.0 180.0
+GLU 43 -180.0 180.0
+ASP 44 -180.0 180.0
+ASN 45 -180.0 180.0
+GLN 46 -180.0 180.0
+SER 47 -180.0 180.0
+ALA 48 -180.0 180.0
+VAL 49 -180.0 180.0
+SER 50 -180.0 180.0
+ILE 51 -180.0 180.0
+HIS 52 -180.0 180.0
+VAL 53 -180.0 180.0
+LEU 54 -180.0 180.0
+GLN 55 -180.0 180.0
+GLY 56 -180.0 180.0
+GLU 57 -180.0 180.0
+ARG 58 -180.0 180.0
+LYS 59 -180.0 180.0
+ARG 60 -180.0 180.0
+ALA 61 -180.0 180.0
+ALA 62 -180.0 180.0
+ASP 63 -180.0 180.0
+ASN 64 -180.0 180.0
+LYS 65 -180.0 180.0
+SER 66 -180.0 180.0
+LEU 67 -180.0 180.0
+GLY 68 -180.0 180.0
+GLN 69 -180.0 180.0
+PHE 70 -180.0 180.0
+ASN 71 -180.0 180.0
+LEU 72 -180.0 180.0
+ASP 73 -180.0 180.0
+GLY 74 -180.0 180.0
+ILE 75 -180.0 180.0
+ASN 76 -180.0 180.0
+PRO 77 -180.0 180.0
+ALA 78 -180.0 180.0
+PRO 79 -180.0 180.0
+ARG 80 -180.0 180.0
+GLY 81 -180.0 180.0
+MET 82 -180.0 180.0
+PRO 83 -180.0 180.0
+GLN 84 -180.0 180.0
+ILE 85 -180.0 180.0
+GLU 86 -180.0 180.0
+VAL 87 -180.0 180.0
+THR 88 -180.0 180.0
+PHE 89 -180.0 180.0
+ASP 90 -180.0 180.0
+ILE 91 -180.0 180.0
+ASP 92 -180.0 180.0
+ALA 93 -180.0 180.0
+ASP 94 -180.0 180.0
+GLY 95 -180.0 180.0
+ILE 96 -180.0 180.0
+LEU 97 -180.0 180.0
+HIS 98 -180.0 180.0
+VAL 99 -180.0 180.0
+SER 100 -180.0 180.0
+ALA 101 -180.0 180.0
+LYS 102 -180.0 180.0
+ASP 103 -180.0 180.0
+LYS 104 -180.0 180.0
+ASN 105 -180.0 180.0
+SER 106 -180.0 180.0
+GLY 107 -180.0 180.0
+LYS 108 -180.0 180.0
+GLU 109 -180.0 180.0
+GLN 110 -180.0 180.0
+LYS 111 -180.0 180.0
+ILE 112 -180.0 180.0
+THR 113 -180.0 180.0
+ILE 114 -180.0 180.0
+LYS 115 -180.0 180.0
+ALA 116 -180.0 180.0
+SER 117 -180.0 180.0
+SER 118 -180.0 180.0
+GLY 119 -180.0 180.0
+LEU 120 -180.0 180.0
+ASN 121 -180.0 180.0
+GLU 122 -180.0 180.0
+ASP 123 -180.0 180.0
+GLU 124 -180.0 180.0
+ILE 125 -180.0 180.0
+GLN 126 -180.0 180.0
+LYS 127 -180.0 180.0
+MET 128 -180.0 180.0
+VAL 129 -180.0 180.0
+ARG 130 -180.0 180.0
+ASP 131 -180.0 180.0
+ALA 132 -180.0 180.0
+GLU 133 -180.0 180.0
+ALA 134 -180.0 180.0
+ASN 135 -180.0 180.0
+ALA 136 -180.0 180.0
+GLU 137 -180.0 180.0
+ALA 138 -180.0 180.0
+ASP 139 -180.0 180.0
+ARG 140 -180.0 180.0
+LYS 141 -180.0 180.0
+PHE 142 -180.0 180.0
+GLU 143 -180.0 180.0
+GLU 144 -180.0 180.0
+LEU 145 -180.0 180.0
+VAL 146 -180.0 180.0
+GLN 147 -180.0 180.0
+THR 148 -180.0 180.0
+ARG 149 -180.0 180.0
+ASN 150 -180.0 180.0
+GLN 151 -180.0 180.0
+GLY 152 -180.0 180.0
+ASP 153 -180.0 180.0
+HIS 154 -180.0 180.0
+LEU 155 -180.0 180.0
+LEU 156 -180.0 180.0
+HIS 157 -180.0 180.0
+SER 158 -180.0 180.0
+THR 159 -180.0 180.0
+ARG 160 -180.0 180.0
+LYS 161 -180.0 180.0
+GLN 162 -180.0 180.0
+VAL 163 -180.0 180.0
+GLU 164 -180.0 180.0
+GLU 165 -180.0 180.0
+ALA 166 -180.0 180.0
+GLY 167 -180.0 180.0
+ASP 168 -180.0 180.0
+LYS 169 -180.0 180.0
+LEU 170 -180.0 180.0
+PRO 171 -180.0 180.0
+ALA 172 -180.0 180.0
+ASP 173 -180.0 180.0
+ASP 174 -180.0 180.0
+LYS 175 -180.0 180.0
+THR 176 -180.0 180.0
+ALA 177 -180.0 180.0
+ILE 178 -180.0 180.0
+GLU 179 -180.0 180.0
+SER 180 -180.0 180.0
+ALA 181 -180.0 180.0
+LEU 182 -180.0 180.0
+THR 183 -180.0 180.0
+ALA 184 -180.0 180.0
+LEU 185 -180.0 180.0
+GLU 186 -180.0 180.0
+THR 187 -180.0 180.0
+ALA 188 -180.0 180.0
+LEU 189 -180.0 180.0
+LYS 190 -180.0 180.0
+GLY 191 -180.0 180.0
+GLU 192 -180.0 180.0
+ASP 193 -180.0 180.0
+LYS 194 -180.0 180.0
+ALA 195 -180.0 180.0
+ALA 196 -180.0 180.0
+ILE 197 -180.0 180.0
+GLU 198 -180.0 180.0
+ALA 199 -180.0 180.0
+LYS 200 -180.0 180.0
+MET 201 -180.0 180.0
+GLN 202 -180.0 180.0
+GLU 203 -180.0 180.0
+LEU 204 -180.0 180.0
+ALA 205 -180.0 180.0
+GLN 206 -180.0 180.0
+VAL 207 -180.0 180.0
+SER 208 -180.0 180.0
+GLN 209 -180.0 180.0
+LYS 210 -180.0 180.0
+LEU 211 -180.0 180.0
+MET 212 -180.0 180.0
+GLU 213 -180.0 180.0
+ILE 214 -180.0 180.0
+ALA 215 -180.0 180.0
+GLN 216 -180.0 180.0
+D 217 -180.0 180.0
+ASN 218 -180.0 180.0
+ARG 219 -180.0 180.0
+LEU 220 -180.0 180.0
+LEU 221 -180.0 180.0
+LEU 222 -180.0 180.0
+THR 223 -180.0 180.0
+GLY 224 -180.0 180.0
+nsup=223
+ nsup= 223 nstart_sup= 2 nstart_seq= 2
+ NZ_START= 2 NZ_END= 224
+ IZ_SC= 0
+ After read_dist_constr nhpb 0
+ Processor 0 CG group 0 absolute rank 0 nhpb
+ 0 link_start= 1 link_end 0
+ Contact order: 0.163128306878307
+ Shifting contacts: 2 2
+ 1 LEU 12 THR 8
+ 2 GLY 19 GLU 15
+ 3 VAL 20 THR 16
+ 4 MET 21 GLY 13
+ 5 THR 22 ILE 14
+ 6 THR 22 THR 16
+ 7 THR 23 SER 11
+ 8 THR 23 GLY 13
+ 9 LEU 24 GLY 13
+ 10 LEU 24 ILE 14
+ 11 ILE 25 LEU 12
+ 12 ALA 26 SER 11
+ 13 ALA 26 THR 23
+ 14 LYS 27 LEU 10
+ 15 ASN 28 VAL 7
+ 16 THR 29 THR 8
+ 17 THR 29 ILE 25
+ 18 THR 29 ALA 26
+ 19 THR 30 LEU 5
+ 20 THR 30 VAL 7
+ 21 ILE 31 ASP 6
+ 22 ILE 31 THR 8
+ 23 THR 33 ILE 25
+ 24 THR 33 THR 29
+ 25 HIS 35 ILE 25
+ 26 GLN 37 LEU 24
+ 27 PHE 39 ILE 14
+ 28 ALA 42 MET 17
+ 29 GLN 46 THR 41
+ 30 GLN 46 GLU 43
+ 31 ILE 51 ILE 14
+ 32 HIS 52 GLU 15
+ 33 VAL 53 ILE 14
+ 34 LEU 54 GLY 13
+ 35 LEU 54 MET 21
+ 36 GLN 55 LEU 10
+ 37 GLN 55 LEU 12
+ 38 GLY 56 LEU 10
+ 39 GLY 56 SER 11
+ 40 GLU 57 LEU 10
+ 41 GLU 57 SER 11
+ 42 GLU 57 LYS 27
+ 43 ALA 61 GLU 15
+ 44 ALA 61 GLY 19
+ 45 ALA 61 MET 21
+ 46 ALA 61 LEU 54
+ 47 ASP 63 ARG 58
+ 48 ASP 63 ARG 60
+ 49 ASN 64 MET 21
+ 50 ASN 64 LEU 54
+ 51 ASN 64 GLY 56
+ 52 ASN 64 ALA 61
+ 53 SER 66 HIS 52
+ 54 SER 66 LEU 54
+ 55 LEU 67 VAL 53
+ 56 LEU 67 GLN 55
+ 57 GLY 68 VAL 53
+ 58 GLN 69 HIS 52
+ 59 PHE 70 ILE 51
+ 60 ASN 71 SER 50
+ 61 LEU 72 VAL 49
+ 62 ASP 73 ALA 48
+ 63 ILE 75 SER 47
+ 64 ILE 75 ALA 48
+ 65 ILE 75 VAL 49
+ 66 ILE 75 LEU 72
+ 67 PRO 77 ASN 45
+ 68 PRO 79 ASP 44
+ 69 GLY 81 SER 40
+ 70 GLY 81 THR 41
+ 71 MET 82 PRO 79
+ 72 PRO 83 SER 40
+ 73 PRO 83 THR 41
+ 74 PRO 83 ILE 75
+ 75 PRO 83 ALA 78
+ 76 GLN 84 VAL 38
+ 77 ILE 85 VAL 49
+ 78 ILE 85 LEU 72
+ 79 GLU 86 SER 36
+ 80 GLU 86 VAL 38
+ 81 VAL 87 ILE 14
+ 82 VAL 87 LEU 24
+ 83 VAL 87 PHE 39
+ 84 VAL 87 ILE 51
+ 85 THR 88 LYS 34
+ 86 THR 88 SER 36
+ 87 PHE 89 LEU 12
+ 88 PHE 89 GLY 13
+ 89 PHE 89 LEU 24
+ 90 PHE 89 ILE 25
+ 91 PHE 89 VAL 53
+ 92 ASP 90 LYS 34
+ 93 ILE 91 ILE 25
+ 94 ILE 91 ILE 31
+ 95 ILE 91 THR 33
+ 96 ALA 93 PRO 32
+ 97 GLY 95 ILE 31
+ 98 GLY 95 ILE 91
+ 99 GLY 95 ASP 92
+ 100 ILE 96 ASP 92
+ 101 LEU 97 LEU 12
+ 102 LEU 97 PHE 89
+ 103 LEU 97 ILE 91
+ 104 HIS 98 ASP 90
+ 105 VAL 99 VAL 53
+ 106 VAL 99 PHE 89
+ 107 SER 100 THR 88
+ 108 ALA 101 ILE 51
+ 109 ALA 101 LEU 72
+ 110 ALA 101 ILE 85
+ 111 ALA 101 VAL 87
+ 112 ASP 103 ILE 75
+ 113 ASP 103 ILE 85
+ 114 LYS 104 GLN 84
+ 115 LYS 104 GLU 86
+ 116 ASN 105 ASN 76
+ 117 SER 106 ASP 103
+ 118 GLY 107 LYS 102
+ 119 LYS 108 GLY 74
+ 120 GLU 109 SER 100
+ 121 GLU 109 LYS 102
+ 122 GLN 110 PHE 70
+ 123 GLN 110 LEU 72
+ 124 LYS 111 SER 100
+ 125 ILE 112 PHE 70
+ 126 ILE 112 VAL 99
+ 127 THR 113 HIS 98
+ 128 ILE 114 LEU 67
+ 129 ILE 114 LEU 97
+ 130 ALA 116 GLY 95
+ 131 ALA 116 ILE 96
+ 132 SER 118 ILE 114
+ 133 SER 118 LYS 115
+ 134 GLY 119 GLN 55
+ 135 GLY 119 LYS 65
+ 136 GLY 119 LEU 67
+ 137 LEU 120 LEU 10
+ 138 LEU 120 GLN 55
+ 139 LEU 120 LYS 65
+ 140 GLU 124 LEU 120
+ 141 GLU 124 ASN 121
+ 142 ILE 125 PRO 9
+ 143 ILE 125 LEU 10
+ 144 ILE 125 LEU 120
+ 145 ILE 125 GLU 122
+ 146 MET 128 LEU 10
+ 147 MET 128 GLY 56
+ 148 VAL 129 GLN 126
+ 149 ARG 130 GLN 126
+ 150 ASP 131 LYS 127
+ 151 ALA 132 ARG 58
+ 152 ALA 136 GLU 133
+ 153 ALA 138 ASN 135
+ 154 ASP 139 ARG 58
+ 155 ASP 139 LYS 59
+ 156 PHE 142 VAL 20
+ 157 PHE 142 ARG 60
+ 158 GLU 144 LYS 141
+ 159 LEU 145 PHE 142
+ 160 VAL 146 GLY 18
+ 161 VAL 146 VAL 20
+ 162 VAL 146 PHE 142
+ 163 VAL 146 GLU 143
+ 164 THR 148 LEU 145
+ 165 ARG 149 VAL 146
+ 166 ASN 150 MET 17
+ 167 ASN 150 VAL 146
+ 168 GLN 151 GLN 147
+ 169 GLN 151 THR 148
+ 170 LEU 155 GLY 152
+ 171 LEU 156 ASP 153
+ 172 HIS 157 ARG 80
+ 173 SER 158 HIS 154
+ 174 THR 159 LEU 155
+ 175 ARG 160 LEU 156
+ 176 GLN 162 SER 158
+ 177 GLN 162 THR 159
+ 178 LYS 169 ALA 166
+ 179 LEU 170 VAL 163
+ 180 LEU 170 ALA 166
+ 181 ASP 174 LEU 170
+ 182 ASP 174 PRO 171
+ 183 LYS 175 VAL 163
+ 184 LYS 175 LEU 170
+ 185 GLU 179 LYS 175
+ 186 LEU 182 LEU 156
+ 187 LEU 182 THR 159
+ 188 LEU 182 ARG 160
+ 189 LEU 182 ILE 178
+ 190 LEU 182 GLU 179
+ 191 ALA 184 ALA 181
+ 192 LEU 185 GLY 152
+ 193 LEU 185 LEU 155
+ 194 LEU 185 LEU 156
+ 195 LEU 185 LEU 182
+ 196 GLU 186 LEU 156
+ 197 THR 187 ALA 184
+ 198 ALA 188 LEU 185
+ 199 LEU 189 ARG 149
+ 200 LEU 189 GLY 152
+ 201 LEU 189 ASP 153
+ 202 LEU 189 LEU 156
+ 203 LEU 189 LEU 185
+ 204 LYS 190 THR 187
+ 205 GLU 192 LEU 145
+ 206 LYS 194 GLU 144
+ 207 LYS 194 LEU 145
+ 208 LYS 194 THR 148
+ 209 ALA 196 ALA 188
+ 210 ALA 196 ASP 193
+ 211 ILE 197 THR 148
+ 212 ILE 197 ARG 149
+ 213 ILE 197 ALA 188
+ 214 ILE 197 LEU 189
+ 215 GLU 198 THR 148
+ 216 GLU 198 LYS 194
+ 217 GLU 198 ALA 195
+ 218 ALA 199 ALA 196
+ 219 LYS 200 ALA 184
+ 220 LYS 200 LEU 185
+ 221 MET 201 GLY 152
+ 222 MET 201 LEU 155
+ 223 MET 201 LEU 185
+ 224 GLN 202 ALA 199
+ 225 GLU 203 ALA 181
+ 226 GLU 203 LYS 200
+ 227 LEU 204 LEU 155
+ 228 LEU 204 THR 159
+ 229 LEU 204 ILE 178
+ 230 LEU 204 ALA 181
+ 231 LEU 204 LEU 182
+ 232 LEU 204 LEU 185
+ 233 GLN 206 GLN 202
+ 234 VAL 207 ALA 177
+ 235 VAL 207 ILE 178
+ 236 VAL 207 LEU 204
+ 237 SER 208 ILE 178
+ 238 SER 208 LEU 204
+ 239 LYS 210 PRO 171
+ 240 LEU 211 GLN 162
+ 241 LEU 211 VAL 163
+ 242 LEU 211 LEU 170
+ 243 LEU 211 ILE 178
+ 244 LEU 211 SER 208
+ 245 MET 212 SER 208
+ 246 GLU 213 LYS 210
+ 247 ILE 214 ALA 166
+ 248 ILE 214 LYS 169
+ 249 ILE 214 LEU 170
+ 250 ILE 214 LYS 210
+ 251 ILE 214 LEU 211
+ 252 ALA 215 GLN 162
+ 253 ALA 215 LEU 211
+ 254 ALA 215 MET 212
+ 255 ARG 219 THR 16
+ 256 LEU 220 MET 17
+ 257 LEU 220 SER 40
+ 258 LEU 220 ALA 42
+ 259 LEU 220 ARG 80
+ 260 LEU 220 GLY 81
+ 261 LEU 221 ILE 14
+ 262 LEU 221 THR 16
+ 263 LEU 221 PHE 39
+ 264 LEU 221 VAL 49
+ 265 LEU 221 ILE 51
+ 266 LEU 222 MET 17
+ 267 LEU 222 ALA 42
+ 268 THR 223 GLN 46
+ 269 THR 223 ALA 48
+ 270 GLY 224 SER 50
+
+Geometry of the virtual chain.
+ Res d Theta Phi Dsc Alpha Omega
+D 1 0.000 0.000 0.000 0.000 0.000 0.000
+VAL 2 3.805 0.000 0.000 0.752 64.366 160.827
+LEU 3 3.802 89.504 0.000 2.146 147.232 -49.102
+LEU 4 3.805 89.504 180.000 0.761 145.987 -79.650
+LEU 5 3.814 140.115 11.395 2.139 170.754 -143.782
+ASP 6 3.808 130.411 -147.350 1.982 153.142 -151.930
+VAL 7 3.803 103.635 -130.205 1.465 151.142 -101.647
+THR 8 3.793 140.640 172.239 1.468 148.381 -108.295
+PRO 9 3.810 106.742 -111.483 1.403 91.890 -105.463
+LEU 10 3.826 94.720 -157.436 2.121 162.485 -132.796
+SER 11 3.802 137.190 21.985 1.274 163.528 -111.570
+LEU 12 3.831 119.304 -85.669 2.101 162.962 -157.877
+GLY 13 3.799 123.205 -151.734 0.000 0.000 0.000
+ILE 14 3.786 146.851 114.970 1.918 138.447 -86.903
+GLU 15 3.752 140.542 -88.030 2.755 152.523 -28.111
+THR 16 3.800 115.178 -97.974 1.450 150.173 -99.259
+MET 17 3.828 132.212 -172.776 2.534 144.691 -47.340
+GLY 18 3.790 111.805 -56.902 0.000 0.000 0.000
+GLY 19 3.806 92.794 38.234 0.000 0.000 0.000
+VAL 20 3.791 92.788 -87.621 1.467 143.322 -60.954
+MET 21 3.796 126.194 143.290 2.675 143.309 -20.759
+THR 22 3.773 113.089 -118.080 1.452 172.171 -63.183
+THR 23 3.796 112.569 -160.833 1.452 167.551 -48.151
+LEU 24 3.798 120.906 -132.878 1.907 148.910 -125.048
+ILE 25 3.838 97.232 170.225 1.926 171.779 -163.410
+ALA 26 3.801 118.753 29.297 0.756 152.059 -67.654
+LYS 27 3.784 127.998 -134.181 3.054 133.324 -45.755
+ASN 28 3.804 116.230 -84.882 1.956 140.234 -157.929
+THR 29 3.768 94.651 20.664 1.463 164.422 -61.195
+THR 30 3.788 113.855 152.239 1.442 147.785 -102.327
+ILE 31 3.799 116.600 -123.999 1.932 166.513 80.412
+PRO 32 2.980 145.771 -96.357 1.395 144.347 -101.895
+THR 33 3.804 90.258 58.984 1.458 142.473 -72.626
+LYS 34 3.814 136.826 149.508 3.237 158.671 -37.884
+HIS 35 3.812 124.431 -162.645 2.751 154.805 -178.096
+SER 36 3.803 132.097 169.410 1.253 156.005 -126.337
+GLN 37 3.801 140.800 -172.937 2.779 156.850 -50.530
+VAL 38 3.806 133.321 179.297 1.464 169.788 -45.152
+PHE 39 3.797 119.881 -123.174 2.937 148.223 -151.994
+SER 40 3.793 132.915 177.122 1.270 147.792 -46.605
+THR 41 3.790 143.636 -152.950 1.439 149.674 -103.100
+ALA 42 3.800 122.778 -70.913 0.765 131.466 -79.446
+GLU 43 3.829 94.790 -149.676 0.770 157.207 -80.440
+ASP 44 3.822 137.530 46.173 1.998 164.455 -147.746
+ASN 45 3.799 113.763 -98.584 2.007 143.090 -73.792
+GLN 46 3.831 90.725 8.870 2.825 155.964 -38.381
+SER 47 3.803 107.434 170.028 1.266 118.713 -79.163
+ALA 48 3.800 99.927 -166.126 0.771 149.139 -86.887
+VAL 49 3.800 142.925 20.547 1.482 146.474 -101.824
+SER 50 3.799 125.785 -147.856 1.259 160.320 -139.229
+ILE 51 3.809 116.298 -135.654 1.673 170.431 168.832
+HIS 52 3.788 108.874 -152.738 2.750 150.021 -3.256
+VAL 53 3.813 108.471 -172.977 1.459 170.726 -58.232
+LEU 54 3.800 115.219 -146.278 2.176 163.094 -153.332
+GLN 55 3.808 137.475 -169.635 2.815 152.552 -41.543
+GLY 56 3.803 119.122 -164.119 0.000 0.000 0.000
+GLU 57 3.810 148.658 68.347 2.139 148.580 -175.667
+ARG 58 3.808 100.201 -100.486 3.030 160.426 77.878
+LYS 59 3.811 123.955 111.448 2.347 133.477 -161.107
+ARG 60 3.791 92.409 -141.120 3.626 178.514 -45.766
+ALA 61 3.804 109.139 75.778 0.764 126.256 -74.260
+ALA 62 3.822 89.836 -145.134 0.766 132.619 -79.758
+ASP 63 3.819 91.504 60.224 1.978 139.971 -139.400
+ASN 64 3.787 91.373 58.634 1.979 162.368 -157.463
+LYS 65 3.770 132.159 80.491 2.697 137.901 12.370
+SER 66 3.781 111.442 -90.289 1.254 149.636 -37.128
+LEU 67 3.788 110.985 -136.797 2.093 147.025 -128.302
+GLY 68 3.800 93.813 -176.671 0.000 0.000 0.000
+GLN 69 3.808 141.976 -77.675 2.842 137.010 -79.530
+PHE 70 3.784 142.951 -122.561 2.988 100.672 -85.427
+ASN 71 3.805 137.637 175.720 1.983 160.579 -149.139
+LEU 72 3.781 133.166 -119.287 2.074 153.369 -20.645
+ASP 73 3.832 109.675 -153.816 2.023 117.705 -72.275
+GLY 74 3.805 135.997 176.317 0.000 0.000 0.000
+ILE 75 3.798 94.543 72.016 1.916 167.670 -109.399
+ASN 76 3.824 106.052 159.243 1.976 164.760 -162.056
+PRO 77 3.836 121.491 -125.899 1.411 121.566 -136.218
+ALA 78 3.796 111.195 -76.201 0.764 142.544 -89.854
+PRO 79 3.779 141.063 141.846 1.398 125.474 -134.064
+ARG 80 3.805 113.463 -82.743 3.705 119.273 -55.912
+GLY 81 3.803 112.725 -85.742 0.000 0.000 0.000
+MET 82 3.784 95.098 24.955 2.094 161.628 -132.598
+PRO 83 3.821 103.395 92.790 1.397 129.625 -137.667
+GLN 84 3.821 115.934 88.374 2.753 156.633 -147.211
+ILE 85 3.786 112.023 -137.895 1.646 165.989 -175.607
+GLU 86 3.775 108.456 178.442 2.762 153.075 -38.769
+VAL 87 3.794 111.839 -155.520 1.452 169.256 -72.412
+THR 88 3.801 117.649 -164.040 1.457 169.343 -69.420
+PHE 89 3.819 127.833 -169.465 3.008 158.753 153.425
+ASP 90 3.813 111.319 -161.804 1.981 152.001 -21.351
+ILE 91 3.814 122.127 -179.977 1.923 169.179 -126.313
+ASP 92 3.800 113.898 -172.658 1.984 117.387 -83.198
+ALA 93 3.822 132.778 -156.167 0.760 128.239 -77.049
+ASP 94 3.817 90.389 -88.041 1.976 139.645 -130.163
+GLY 95 3.805 89.139 57.212 0.000 0.000 0.000
+ILE 96 3.822 94.591 -112.803 1.904 165.173 -104.374
+LEU 97 3.834 114.254 145.912 2.133 152.702 -13.611
+HIS 98 3.810 116.154 -139.595 2.723 145.161 -176.221
+VAL 99 3.833 113.844 -167.746 1.471 170.385 -48.900
+SER 100 3.808 119.224 -170.684 1.272 138.007 -80.005
+ALA 101 3.818 135.585 -179.956 0.762 154.604 -91.538
+LYS 102 3.787 119.817 -161.501 3.057 166.630 -40.552
+ASP 103 3.796 129.593 -174.529 1.990 148.894 -26.662
+LYS 104 3.795 104.818 -141.447 3.193 150.057 -117.572
+ASN 105 3.832 93.697 -155.842 2.003 124.634 -29.504
+SER 106 3.801 97.149 52.903 1.260 114.072 -83.503
+GLY 107 3.772 99.179 22.308 0.000 0.000 0.000
+LYS 108 3.804 90.429 -132.794 3.192 170.949 -114.494
+GLU 109 3.823 116.081 147.985 2.800 150.403 -44.764
+GLN 110 3.794 137.529 -171.740 2.183 156.230 99.788
+LYS 111 3.786 126.602 -169.277 3.023 161.761 -87.129
+ILE 112 3.784 142.452 -165.477 1.920 154.054 -47.876
+THR 113 3.782 123.848 -163.305 1.435 173.925 -81.646
+ILE 114 3.803 120.882 -153.360 1.897 166.755 -151.159
+LYS 115 3.826 121.502 -162.003 2.934 147.617 -94.385
+ALA 116 3.821 117.148 -124.831 0.758 131.780 -80.316
+SER 117 3.802 90.751 -115.569 1.266 116.654 -85.408
+SER 118 3.806 93.028 58.228 1.261 156.249 -106.071
+GLY 119 3.776 123.439 96.919 0.000 0.000 0.000
+LEU 120 3.793 126.507 44.015 2.115 171.281 -167.050
+ASN 121 3.806 125.039 -17.008 2.004 117.308 -81.155
+GLU 122 3.824 125.506 -126.036 0.756 130.075 -74.743
+ASP 123 3.807 97.791 -85.432 1.976 141.161 -111.375
+GLU 124 3.814 92.267 42.351 2.774 131.605 -103.565
+ILE 125 3.805 88.111 52.978 1.921 136.764 -85.355
+GLN 126 3.801 88.665 55.049 0.757 128.322 -76.000
+LYS 127 3.806 90.930 47.497 3.030 129.837 -30.176
+MET 128 3.838 90.548 49.631 2.189 154.336 -25.714
+VAL 129 3.790 92.665 53.183 1.461 142.738 -72.464
+ARG 130 3.822 89.030 46.373 3.820 122.087 -96.311
+ASP 131 3.810 94.575 51.048 1.975 143.807 -116.424
+ALA 132 3.801 93.447 43.938 0.762 127.471 -73.559
+GLU 133 3.805 88.806 56.647 0.755 128.481 -76.852
+ALA 134 3.784 92.057 42.693 0.761 126.849 -75.756
+ASN 135 3.822 89.587 52.935 1.975 138.635 -151.238
+ALA 136 3.797 100.815 38.004 0.757 131.091 -74.313
+GLU 137 3.812 92.499 121.417 0.766 128.629 -73.259
+ALA 138 3.807 96.554 43.752 0.763 126.496 -75.381
+ASP 139 3.806 87.783 50.230 1.972 148.760 -119.612
+ARG 140 3.796 91.494 50.559 3.870 149.459 -47.648
+LYS 141 3.808 88.949 51.940 2.780 156.871 -130.851
+PHE 142 3.817 90.416 48.837 2.977 131.483 -16.521
+GLU 143 3.802 91.147 49.084 0.762 129.825 -73.041
+GLU 144 3.803 93.893 51.751 2.829 119.574 -72.324
+LEU 145 3.824 90.420 45.282 2.095 141.985 -37.946
+VAL 146 3.810 90.579 56.224 1.462 144.808 -77.012
+GLN 147 3.823 90.246 44.656 2.480 151.065 -29.606
+THR 148 3.809 88.098 54.487 1.456 139.371 -72.764
+ARG 149 3.807 94.622 43.856 0.759 128.145 -74.870
+ASN 150 3.805 92.046 48.515 2.002 143.426 -124.427
+GLN 151 3.831 92.076 47.794 2.817 135.291 -100.566
+GLY 152 3.802 89.389 50.319 0.000 0.000 0.000
+ASP 153 3.817 90.979 48.557 1.985 134.290 -31.449
+HIS 154 3.812 90.152 53.074 2.703 127.487 -22.628
+LEU 155 3.797 89.849 48.536 2.107 151.130 -67.385
+LEU 156 3.782 91.948 48.937 2.103 135.300 -39.634
+HIS 157 3.825 93.595 46.133 2.747 142.858 -25.947
+SER 158 3.820 94.692 43.158 1.262 138.686 -91.597
+THR 159 3.783 95.802 45.357 1.461 143.946 -74.888
+ARG 160 3.821 91.265 51.678 4.083 143.386 -110.473
+LYS 161 3.822 90.837 52.193 0.764 125.635 -71.759
+GLN 162 3.782 90.836 48.255 2.777 134.345 -109.439
+VAL 163 3.828 93.320 49.604 1.466 139.839 -69.340
+GLU 164 3.801 90.306 55.531 0.764 122.939 -71.453
+GLU 165 3.794 92.518 45.207 0.760 132.924 -79.101
+ALA 166 3.802 89.870 50.150 0.761 130.795 -75.007
+GLY 167 3.798 95.561 49.604 0.000 0.000 0.000
+ASP 168 3.812 111.104 158.019 1.976 139.384 -126.386
+LYS 169 3.790 90.059 1.071 3.216 139.411 -102.499
+LEU 170 3.796 86.914 78.134 2.100 157.843 2.941
+PRO 171 3.856 113.484 80.989 1.401 127.012 -140.453
+ALA 172 3.821 115.966 -123.821 0.757 129.803 -73.813
+ASP 173 3.833 95.509 -119.181 1.997 133.671 -110.414
+ASP 174 3.807 89.480 53.085 1.969 139.031 -115.885
+LYS 175 3.794 95.951 46.283 2.968 141.575 -34.495
+THR 176 3.794 90.718 50.265 1.447 142.001 -72.333
+ALA 177 3.802 93.432 52.956 0.760 124.542 -72.910
+ILE 178 3.798 92.458 42.113 1.916 138.307 -83.232
+GLU 179 3.783 95.303 50.118 2.770 149.333 -111.161
+SER 180 3.793 93.925 47.479 1.268 134.736 -93.471
+ALA 181 3.809 88.196 51.365 0.755 129.750 -78.686
+LEU 182 3.802 90.238 48.748 2.114 145.859 -106.913
+THR 183 3.791 91.988 52.870 1.442 141.241 -68.960
+ALA 184 3.805 89.936 47.894 0.762 126.730 -74.242
+LEU 185 3.811 90.561 48.127 2.080 142.843 -38.781
+GLU 186 3.799 92.928 50.172 2.744 146.356 -54.989
+THR 187 3.805 89.892 52.311 1.452 140.203 -71.288
+ALA 188 3.803 91.000 49.989 0.759 126.556 -74.384
+LEU 189 3.804 91.938 50.782 2.101 145.973 -115.710
+LYS 190 3.826 87.672 60.407 2.977 143.058 -124.709
+GLY 191 3.808 91.003 62.727 0.000 0.000 0.000
+GLU 192 3.810 137.667 61.919 2.259 144.910 -169.502
+ASP 193 3.801 99.306 -120.261 1.988 154.984 -2.796
+LYS 194 3.811 108.124 114.317 3.162 134.200 -42.661
+ALA 195 3.783 94.507 -171.705 0.764 129.094 -74.323
+ALA 196 3.804 90.146 52.104 0.761 129.518 -75.134
+ILE 197 3.822 91.902 51.416 1.929 135.871 -84.174
+GLU 198 3.801 90.242 47.607 2.804 135.587 -98.522
+ALA 199 3.819 89.738 48.228 0.757 126.974 -73.552
+LYS 200 3.779 92.036 56.106 2.555 138.690 -164.731
+MET 201 3.814 92.854 44.761 2.525 139.841 -89.359
+GLN 202 3.804 86.971 51.998 2.770 136.598 -52.839
+GLU 203 3.810 93.068 50.817 2.779 133.395 -47.738
+LEU 204 3.807 88.950 49.459 2.088 146.049 -44.145
+ALA 205 3.818 90.099 50.222 0.766 131.454 -76.275
+GLN 206 3.807 89.605 50.477 2.800 138.285 -108.190
+VAL 207 3.810 96.491 52.163 1.452 131.179 -99.656
+SER 208 3.832 101.620 34.537 1.282 143.635 -121.055
+GLN 209 3.831 98.740 70.541 2.800 146.292 -63.020
+LYS 210 3.814 95.192 110.680 2.590 151.502 8.740
+LEU 211 3.820 91.807 44.557 2.026 141.113 -37.360
+MET 212 3.799 90.344 50.640 1.943 147.665 -154.591
+GLU 213 3.814 90.445 51.230 2.639 115.521 -43.325
+ILE 214 3.810 91.258 51.770 1.899 136.411 -83.275
+ALA 215 3.813 95.482 42.242 0.760 127.743 -75.533
+GLN 216 3.804 89.576 48.196 2.380 147.752 19.775
+D 217 5.724 108.872 -164.593 0.000 180.000 180.000
+ASN 218 16.379 153.925 0.000 2.010 91.772 -168.323
+ARG 219 3.841 137.249 32.484 3.520 144.620 87.375
+LEU 220 3.842 122.729 -54.436 2.064 161.053 -160.164
+LEU 221 3.824 133.015 -144.769 2.123 166.937 -153.618
+LEU 222 3.809 129.406 -151.085 2.094 160.774 -111.286
+THR 223 3.829 127.031 -135.203 1.486 147.459 -97.144
+GLY 224 3.920 114.807 -120.050 0.000 0.000 0.000
+
+
+********************************************************************************
+ Processor 0: end reading molecular data.
+********************************************************************************
+
+
+Energy evaluation or minimization calculation.
+
+********************************************************************************
+
+ Time for energy evaluation 2.343750000000000E-002
+
+Virtual-chain energies:
+
+EVDW= 2.199487E+04 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 7.829844E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -1.339956E+03 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -5.437736E+02 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 1.239922E+04 WEIGHT= 1.000000D+00 (stretching)
+EBE= -3.433539E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 2.758162E+02 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 2.341222E+02 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 1.149800E+01 WEIGHT= 1.570690D+00 (double torsional)
+EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -1.023075E+03 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -1.778137E+02 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 2.530101E+02 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= 3.390650E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
+ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
+ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
+EDIHC= 0.000000E+00 (dihedral angle constraints)
+ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= 4.247936E+04 (total)
+PP contact map:
+ 1 VAL 2 LEU 4
+ 2 ASP 6 THR 29
+ 3 ASP 6 THR 30
+ 4 VAL 7 PRO 9
+ 5 VAL 7 LYS 27
+ 6 VAL 7 ASN 28
+ 7 VAL 7 THR 29
+ 8 VAL 7 THR 30
+ 9 THR 8 LEU 10
+ 10 THR 8 LYS 27
+ 11 THR 8 ASN 28
+ 12 PRO 9 LYS 27
+ 13 LEU 10 ALA 26
+ 14 LEU 10 LYS 27
+ 15 LEU 10 GLN 55
+ 16 LEU 10 GLY 56
+ 17 SER 11 THR 23
+ 18 SER 11 LEU 24
+ 19 SER 11 ILE 25
+ 20 SER 11 ALA 26
+ 21 SER 11 LEU 54
+ 22 SER 11 GLN 55
+ 23 LEU 12 THR 22
+ 24 LEU 12 THR 23
+ 25 LEU 12 LEU 24
+ 26 LEU 12 VAL 53
+ 27 LEU 12 LEU 54
+ 28 GLY 13 MET 21
+ 29 GLY 13 THR 22
+ 30 GLY 13 THR 23
+ 31 GLY 13 HIS 52
+ 32 GLY 13 VAL 53
+ 33 GLY 13 LEU 54
+ 34 ILE 14 VAL 20
+ 35 ILE 14 MET 21
+ 36 ILE 14 ILE 51
+ 37 ILE 14 HIS 52
+ 38 ILE 14 VAL 53
+ 39 GLU 15 GLY 19
+ 40 GLU 15 VAL 20
+ 41 GLU 15 MET 21
+ 42 THR 16 GLY 18
+ 43 THR 16 GLY 19
+ 44 THR 16 ARG 219
+ 45 THR 16 LEU 220
+ 46 THR 16 LEU 221
+ 47 MET 17 GLY 19
+ 48 GLY 18 VAL 20
+ 49 GLY 19 LYS 59
+ 50 GLY 19 ARG 60
+ 51 GLY 19 ALA 61
+ 52 VAL 20 LYS 59
+ 53 VAL 20 ARG 60
+ 54 THR 23 ILE 25
+ 55 ALA 26 ASN 28
+ 56 LYS 27 THR 29
+ 57 THR 30 PRO 32
+ 58 ILE 31 THR 33
+ 59 ILE 31 ILE 91
+ 60 ILE 31 ASP 92
+ 61 PRO 32 ASP 90
+ 62 PRO 32 ILE 91
+ 63 PRO 32 ASP 92
+ 64 THR 33 PHE 89
+ 65 THR 33 ASP 90
+ 66 LYS 34 THR 88
+ 67 LYS 34 PHE 89
+ 68 HIS 35 VAL 87
+ 69 HIS 35 THR 88
+ 70 SER 36 GLU 86
+ 71 SER 36 VAL 87
+ 72 GLN 37 ILE 85
+ 73 GLN 37 GLU 86
+ 74 VAL 38 GLN 84
+ 75 VAL 38 ILE 85
+ 76 VAL 38 GLU 86
+ 77 PHE 39 PRO 83
+ 78 PHE 39 GLN 84
+ 79 PHE 39 ILE 85
+ 80 PHE 39 ASN 218
+ 81 PHE 39 ARG 219
+ 82 PHE 39 LEU 220
+ 83 SER 40 ARG 80
+ 84 SER 40 GLY 81
+ 85 SER 40 MET 82
+ 86 SER 40 PRO 83
+ 87 SER 40 ARG 219
+ 88 SER 40 LEU 220
+ 89 THR 41 GLU 43
+ 90 THR 41 ARG 80
+ 91 THR 41 LEU 220
+ 92 THR 41 LEU 221
+ 93 ALA 42 ARG 80
+ 94 GLU 43 ASN 45
+ 95 GLU 43 PRO 79
+ 96 GLU 43 ARG 80
+ 97 ASP 44 GLN 46
+ 98 ASP 44 PRO 77
+ 99 ASP 44 ALA 78
+100 ASP 44 PRO 79
+101 ASN 45 SER 47
+102 ASN 45 PRO 77
+103 GLN 46 ALA 48
+104 GLN 46 ILE 75
+105 SER 47 LEU 72
+106 SER 47 ASP 73
+107 SER 47 GLY 74
+108 ALA 48 ASN 71
+109 ALA 48 LEU 72
+110 ALA 48 LEU 222
+111 VAL 49 PHE 70
+112 VAL 49 ASN 71
+113 VAL 49 LEU 221
+114 VAL 49 LEU 222
+115 VAL 49 THR 223
+116 SER 50 GLN 69
+117 SER 50 PHE 70
+118 SER 50 ASN 71
+119 ILE 51 GLY 68
+120 ILE 51 GLN 69
+121 HIS 52 LEU 67
+122 HIS 52 GLY 68
+123 VAL 53 LYS 65
+124 VAL 53 SER 66
+125 VAL 53 LEU 67
+126 LEU 54 ASN 64
+127 LEU 54 LYS 65
+128 LEU 54 SER 66
+129 GLN 55 ASN 64
+130 GLY 56 ARG 58
+131 GLU 57 LYS 59
+132 ARG 58 ARG 60
+133 LYS 59 ALA 61
+134 ARG 60 ALA 62
+135 ARG 60 ASP 63
+136 ALA 61 ASP 63
+137 ALA 62 ASN 64
+138 LYS 65 LEU 67
+139 SER 66 GLY 68
+140 LEU 72 GLY 74
+141 ASP 73 ILE 75
+142 ILE 75 PRO 77
+143 ALA 78 ARG 80
+144 PRO 79 GLY 81
+145 ARG 80 MET 82
+146 GLY 81 PRO 83
+147 GLN 84 LYS 102
+148 GLN 84 ASP 103
+149 ILE 85 ALA 101
+150 ILE 85 LYS 102
+151 ILE 85 ASP 103
+152 GLU 86 SER 100
+153 GLU 86 ALA 101
+154 VAL 87 VAL 99
+155 VAL 87 SER 100
+156 THR 88 HIS 98
+157 THR 88 VAL 99
+158 PHE 89 LEU 97
+159 PHE 89 HIS 98
+160 ASP 90 ILE 96
+161 ASP 90 LEU 97
+162 ILE 91 ALA 93
+163 ILE 91 ASP 94
+164 ILE 91 GLY 95
+165 ILE 91 ILE 96
+166 ILE 91 LEU 97
+167 ASP 92 ASP 94
+168 ASP 92 GLY 95
+169 ALA 93 GLY 95
+170 ASP 94 ILE 96
+171 GLY 95 LYS 115
+172 ILE 96 THR 113
+173 ILE 96 ILE 114
+174 ILE 96 LYS 115
+175 LEU 97 ILE 112
+176 LEU 97 THR 113
+177 HIS 98 LYS 111
+178 HIS 98 ILE 112
+179 HIS 98 THR 113
+180 VAL 99 GLN 110
+181 VAL 99 LYS 111
+182 SER 100 GLU 109
+183 SER 100 GLN 110
+184 ALA 101 LYS 108
+185 ALA 101 GLU 109
+186 LYS 102 LYS 104
+187 LYS 102 SER 106
+188 LYS 102 GLY 107
+189 LYS 102 LYS 108
+190 ASP 103 ASN 105
+191 ASP 103 SER 106
+192 ASP 103 GLY 107
+193 LYS 104 SER 106
+194 ASN 105 GLY 107
+195 SER 106 LYS 108
+196 ILE 114 ALA 116
+197 ILE 114 SER 117
+198 LYS 115 SER 117
+199 ALA 116 SER 118
+200 LEU 120 GLU 122
+201 LEU 120 ASP 123
+202 LEU 120 GLU 124
+203 ASN 121 ASP 123
+204 ASN 121 GLU 124
+205 GLU 122 GLU 124
+206 GLU 122 ILE 125
+207 ASP 123 ILE 125
+208 ASP 123 GLN 126
+209 ASP 123 LYS 127
+210 GLU 124 GLN 126
+211 GLU 124 LYS 127
+212 ILE 125 LYS 127
+213 ILE 125 MET 128
+214 GLN 126 MET 128
+215 GLN 126 VAL 129
+216 LYS 127 VAL 129
+217 LYS 127 ARG 130
+218 LYS 127 ASP 131
+219 MET 128 ARG 130
+220 MET 128 ASP 131
+221 VAL 129 ASP 131
+222 VAL 129 ALA 132
+223 ARG 130 ALA 132
+224 ARG 130 GLU 133
+225 ARG 130 ALA 134
+226 ASP 131 GLU 133
+227 ASP 131 ALA 134
+228 ASP 131 ASN 135
+229 ALA 132 ALA 134
+230 ALA 132 ASN 135
+231 GLU 133 ASN 135
+232 ALA 134 ALA 136
+233 ASN 135 GLU 137
+234 ASN 135 ALA 138
+235 ALA 136 ALA 138
+236 ALA 136 ASP 139
+237 GLU 137 ASP 139
+238 GLU 137 ARG 140
+239 ALA 138 ARG 140
+240 ALA 138 LYS 141
+241 ASP 139 LYS 141
+242 ASP 139 PHE 142
+243 ARG 140 PHE 142
+244 ARG 140 GLU 143
+245 LYS 141 GLU 143
+246 LYS 141 GLU 144
+247 PHE 142 GLU 144
+248 PHE 142 LEU 145
+249 GLU 143 LEU 145
+250 GLU 143 VAL 146
+251 GLU 144 VAL 146
+252 GLU 144 GLN 147
+253 GLU 144 THR 148
+254 LEU 145 GLN 147
+255 LEU 145 THR 148
+256 LEU 145 ARG 149
+257 VAL 146 THR 148
+258 VAL 146 ARG 149
+259 VAL 146 ASN 150
+260 GLN 147 ARG 149
+261 GLN 147 ASN 150
+262 THR 148 ASN 150
+263 THR 148 GLN 151
+264 ARG 149 GLN 151
+265 ARG 149 GLY 152
+266 ASN 150 GLY 152
+267 ASN 150 ASP 153
+268 GLN 151 ASP 153
+269 GLN 151 HIS 154
+270 GLY 152 HIS 154
+271 GLY 152 LEU 155
+272 GLY 152 LEU 156
+273 ASP 153 LEU 155
+274 ASP 153 LEU 156
+275 ASP 153 HIS 157
+276 HIS 154 LEU 156
+277 HIS 154 HIS 157
+278 HIS 154 SER 158
+279 LEU 155 HIS 157
+280 LEU 155 SER 158
+281 LEU 155 THR 159
+282 LEU 156 SER 158
+283 LEU 156 THR 159
+284 HIS 157 THR 159
+285 HIS 157 ARG 160
+286 SER 158 ARG 160
+287 SER 158 LYS 161
+288 THR 159 LYS 161
+289 THR 159 GLN 162
+290 ARG 160 GLN 162
+291 ARG 160 VAL 163
+292 LYS 161 VAL 163
+293 LYS 161 GLU 164
+294 GLN 162 GLU 164
+295 GLN 162 GLU 165
+296 VAL 163 GLU 165
+297 VAL 163 ALA 166
+298 GLU 164 ALA 166
+299 GLU 165 GLY 167
+300 ALA 166 ASP 168
+301 ALA 166 LYS 169
+302 GLY 167 LYS 169
+303 ASP 168 LEU 170
+304 LEU 170 ALA 172
+305 LEU 170 ASP 174
+306 PRO 171 ASP 173
+307 PRO 171 ASP 174
+308 ALA 172 ASP 174
+309 ALA 172 LYS 175
+310 ASP 173 LYS 175
+311 ASP 173 THR 176
+312 ASP 174 THR 176
+313 ASP 174 ALA 177
+314 ASP 174 ILE 178
+315 LYS 175 ALA 177
+316 LYS 175 ILE 178
+317 THR 176 ILE 178
+318 THR 176 GLU 179
+319 ALA 177 GLU 179
+320 ALA 177 SER 180
+321 ILE 178 SER 180
+322 ILE 178 ALA 181
+323 GLU 179 ALA 181
+324 GLU 179 LEU 182
+325 SER 180 LEU 182
+326 SER 180 THR 183
+327 SER 180 ALA 184
+328 ALA 181 THR 183
+329 ALA 181 ALA 184
+330 ALA 181 LEU 185
+331 LEU 182 ALA 184
+332 LEU 182 LEU 185
+333 THR 183 LEU 185
+334 THR 183 GLU 186
+335 ALA 184 GLU 186
+336 ALA 184 THR 187
+337 LEU 185 THR 187
+338 LEU 185 ALA 188
+339 GLU 186 ALA 188
+340 GLU 186 LEU 189
+341 THR 187 LEU 189
+342 THR 187 LYS 190
+343 ALA 188 LYS 190
+344 LEU 189 GLY 191
+345 GLY 191 ASP 193
+346 GLU 192 LYS 194
+347 ASP 193 ALA 195
+348 ASP 193 ALA 196
+349 LYS 194 ALA 196
+350 LYS 194 ILE 197
+351 LYS 194 GLU 198
+352 ALA 195 ILE 197
+353 ALA 195 GLU 198
+354 ALA 196 GLU 198
+355 ALA 196 ALA 199
+356 ILE 197 ALA 199
+357 ILE 197 LYS 200
+358 GLU 198 LYS 200
+359 GLU 198 MET 201
+360 ALA 199 MET 201
+361 ALA 199 GLN 202
+362 LYS 200 GLN 202
+363 LYS 200 GLU 203
+364 MET 201 GLU 203
+365 MET 201 LEU 204
+366 GLN 202 LEU 204
+367 GLN 202 ALA 205
+368 GLU 203 ALA 205
+369 GLU 203 GLN 206
+370 LEU 204 GLN 206
+371 LEU 204 VAL 207
+372 ALA 205 VAL 207
+373 ALA 205 SER 208
+374 GLN 206 SER 208
+375 VAL 207 GLN 209
+376 SER 208 LYS 210
+377 SER 208 LEU 211
+378 GLN 209 LEU 211
+379 GLN 209 MET 212
+380 LYS 210 MET 212
+381 LYS 210 GLU 213
+382 LEU 211 GLU 213
+383 LEU 211 ILE 214
+384 LEU 211 ALA 215
+385 MET 212 ILE 214
+386 MET 212 ALA 215
+387 GLU 213 ALA 215
+ Hairpins:
+
+SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
+THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
+
+GLN 84 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
+LYS102 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
+
+GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104
+LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106
+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: -205.777318058350
+ VDW energy between peptide-group centers: -424.035379958433
+
+ Electrostatic contacts before pruning:
+ 1 ASP 6 THR 30 -0.48153
+ 2 VAL 7 ASN 28 -0.62398
+ 3 VAL 7 THR 29 -0.57193
+ 4 THR 8 LYS 27 -0.38379
+ 5 PRO 9 LYS 27 -0.44119
+ 6 LEU 10 ALA 26 -0.44236
+ 7 LEU 10 GLN 55 -0.36323
+ 8 SER 11 ILE 25 -0.54191
+ 9 SER 11 GLN 55 -0.47476
+ 10 LEU 12 THR 23 -0.70461
+ 11 LEU 12 LEU 24 -0.54423
+ 12 LEU 12 LEU 54 -0.46928
+ 13 GLY 13 MET 21 -0.30522
+ 14 GLY 13 THR 22 -0.60224
+ 15 GLY 13 VAL 53 -0.60160
+ 16 ILE 14 MET 21 -0.51763
+ 17 ILE 14 HIS 52 -0.33948
+ 18 GLU 15 VAL 20 -0.41083
+ 19 THR 16 GLY 18 -0.51228
+ 20 THR 16 LEU 220 -0.45494
+ 21 GLY 19 ARG 60 -0.51578
+ 22 VAL 20 LYS 59 -0.53760
+ 23 VAL 20 ARG 60 -0.97805
+ 24 PRO 32 ILE 91 -0.44711
+ 25 THR 33 ASP 90 -0.56322
+ 26 LYS 34 PHE 89 -0.50822
+ 27 HIS 35 THR 88 -0.56082
+ 28 SER 36 VAL 87 -0.46280
+ 29 GLN 37 GLU 86 -0.55225
+ 30 VAL 38 GLN 84 -0.32796
+ 31 VAL 38 ILE 85 -0.69183
+ 32 PHE 39 GLN 84 -0.42928
+ 33 PHE 39 ARG 219 -0.50536
+ 34 SER 40 LEU 220 -0.58089
+ 35 THR 41 ARG 80 -0.37224
+ 36 THR 41 LEU 220 -0.69371
+ 37 GLU 43 ASN 45 -0.65532
+ 38 GLU 43 PRO 79 -0.33314
+ 39 ASP 44 ALA 78 -0.43076
+ 40 SER 47 ASP 73 -0.48730
+ 41 SER 47 GLY 74 -0.33718
+ 42 ALA 48 LEU 72 -0.48701
+ 43 VAL 49 ASN 71 -0.43151
+ 44 VAL 49 LEU 222 -0.43100
+ 45 SER 50 PHE 70 -0.51669
+ 46 ILE 51 GLN 69 -0.42881
+ 47 HIS 52 GLY 68 -0.52354
+ 48 VAL 53 SER 66 -0.50714
+ 49 LEU 54 ASN 64 -0.33303
+ 50 LEU 54 LYS 65 -0.54759
+ 51 GLN 55 ASN 64 -0.57742
+ 52 ARG 60 ALA 62 -0.86353
+ 53 ALA 61 ASP 63 -0.84588
+ 54 PRO 79 GLY 81 -0.52123
+ 55 GLN 84 ASP 103 -0.41783
+ 56 ILE 85 ALA 101 -0.40253
+ 57 ILE 85 LYS 102 -0.51658
+ 58 GLU 86 ALA 101 -0.55297
+ 59 VAL 87 SER 100 -0.51904
+ 60 THR 88 VAL 99 -0.43799
+ 61 PHE 89 HIS 98 -0.54664
+ 62 ASP 90 LEU 97 -0.66458
+ 63 ILE 91 GLY 95 -0.42825
+ 64 ILE 91 ILE 96 -0.39615
+ 65 ASP 92 ASP 94 -1.00835
+ 66 ILE 96 ILE 114 -0.43048
+ 67 LEU 97 THR 113 -0.53544
+ 68 HIS 98 ILE 112 -0.46640
+ 69 VAL 99 LYS 111 -0.50822
+ 70 SER 100 GLN 110 -0.47894
+ 71 ALA 101 GLU 109 -0.44947
+ 72 LYS 102 GLY 107 -0.34632
+ 73 LYS 102 LYS 108 -0.50521
+ 74 ASP 103 ASN 105 -0.68064
+ 75 ASP 103 SER 106 -0.45487
+ 76 LYS 104 SER 106 -0.90051
+ 77 LYS 115 SER 117 -0.83832
+ 78 LEU 120 GLU 124 -0.31301
+ 79 ASN 121 ASP 123 -0.88420
+ 80 ASN 121 GLU 124 -0.43123
+ 81 GLU 122 GLU 124 -1.07536
+ 82 GLU 122 ILE 125 -0.40287
+ 83 ASP 123 ILE 125 -1.21680
+ 84 ASP 123 GLN 126 -0.51110
+ 85 GLU 124 GLN 126 -1.28072
+ 86 GLU 124 LYS 127 -0.54464
+ 87 ILE 125 LYS 127 -1.11567
+ 88 ILE 125 MET 128 -0.39209
+ 89 GLN 126 MET 128 -0.92208
+ 90 GLN 126 VAL 129 -0.43525
+ 91 LYS 127 VAL 129 -1.20678
+ 92 LYS 127 ARG 130 -0.48832
+ 93 MET 128 ARG 130 -0.96532
+ 94 MET 128 ASP 131 -0.41644
+ 95 VAL 129 ASP 131 -0.93679
+ 96 VAL 129 ALA 132 -0.35918
+ 97 ARG 130 ALA 132 -0.92723
+ 98 ARG 130 GLU 133 -0.48068
+ 99 ASP 131 GLU 133 -1.32930
+100 ASP 131 ALA 134 -0.55223
+101 ALA 132 ALA 134 -1.06036
+102 ALA 132 ASN 135 -0.50326
+103 GLU 133 ASN 135 -0.91233
+104 ASN 135 GLU 137 -0.89703
+105 ASN 135 ALA 138 -0.40686
+106 ALA 136 ALA 138 -0.96453
+107 ALA 136 ASP 139 -0.45546
+108 GLU 137 ASP 139 -1.20675
+109 GLU 137 ARG 140 -0.46331
+110 ALA 138 ARG 140 -1.12598
+111 ALA 138 LYS 141 -0.50112
+112 ASP 139 LYS 141 -1.24474
+113 ASP 139 PHE 142 -0.52872
+114 ARG 140 PHE 142 -1.11173
+115 ARG 140 GLU 143 -0.40506
+116 LYS 141 GLU 143 -0.91955
+117 LYS 141 GLU 144 -0.42416
+118 PHE 142 GLU 144 -1.08396
+119 PHE 142 LEU 145 -0.40582
+120 GLU 143 LEU 145 -0.96154
+121 GLU 143 VAL 146 -0.45402
+122 GLU 144 VAL 146 -1.26998
+123 GLU 144 GLN 147 -0.52287
+124 LEU 145 GLN 147 -1.12320
+125 LEU 145 THR 148 -0.52237
+126 VAL 146 THR 148 -1.18267
+127 VAL 146 ARG 149 -0.49177
+128 GLN 147 ARG 149 -0.91175
+129 GLN 147 ASN 150 -0.42439
+130 THR 148 ASN 150 -1.03448
+131 THR 148 GLN 151 -0.45097
+132 ARG 149 GLN 151 -1.06687
+133 ARG 149 GLY 152 -0.49905
+134 ASN 150 GLY 152 -1.20618
+135 ASN 150 ASP 153 -0.45047
+136 GLN 151 ASP 153 -1.03738
+137 GLN 151 HIS 154 -0.45677
+138 GLY 152 HIS 154 -1.21193
+139 GLY 152 LEU 155 -0.53425
+140 ASP 153 LEU 155 -1.13349
+141 ASP 153 LEU 156 -0.49915
+142 HIS 154 LEU 156 -1.03643
+143 HIS 154 HIS 157 -0.49236
+144 LEU 155 HIS 157 -0.92322
+145 LEU 155 SER 158 -0.42356
+146 LEU 156 SER 158 -0.81175
+147 LEU 156 THR 159 -0.33269
+148 HIS 157 THR 159 -0.86288
+149 HIS 157 ARG 160 -0.33965
+150 SER 158 ARG 160 -1.01024
+151 SER 158 LYS 161 -0.43933
+152 THR 159 LYS 161 -1.11833
+153 THR 159 GLN 162 -0.46654
+154 ARG 160 GLN 162 -1.02320
+155 ARG 160 VAL 163 -0.33196
+156 LYS 161 VAL 163 -0.87280
+157 LYS 161 GLU 164 -0.40854
+158 GLN 162 GLU 164 -1.16265
+159 GLN 162 GLU 165 -0.51590
+160 VAL 163 GLU 165 -1.07955
+161 VAL 163 ALA 166 -0.42056
+162 GLU 164 ALA 166 -0.94489
+163 ALA 166 ASP 168 -0.75938
+164 ALA 166 LYS 169 -0.36082
+165 GLY 167 LYS 169 -0.67846
+166 PRO 171 ASP 173 -0.85728
+167 PRO 171 ASP 174 -0.38762
+168 ALA 172 ASP 174 -1.00456
+169 ALA 172 LYS 175 -0.39583
+170 ASP 173 LYS 175 -0.89271
+171 ASP 173 THR 176 -0.34005
+172 ASP 174 THR 176 -0.94135
+173 ASP 174 ALA 177 -0.44927
+174 LYS 175 ALA 177 -1.07799
+175 LYS 175 ILE 178 -0.45648
+176 THR 176 ILE 178 -0.85466
+177 THR 176 GLU 179 -0.34112
+178 ALA 177 GLU 179 -0.86231
+179 ALA 177 SER 180 -0.38344
+180 ILE 178 SER 180 -1.06367
+181 ILE 178 ALA 181 -0.51058
+182 GLU 179 ALA 181 -1.29930
+183 GLU 179 LEU 182 -0.46817
+184 SER 180 LEU 182 -1.01357
+185 SER 180 THR 183 -0.43819
+186 ALA 181 THR 183 -1.15971
+187 ALA 181 ALA 184 -0.55907
+188 LEU 182 ALA 184 -1.20882
+189 LEU 182 LEU 185 -0.48215
+190 THR 183 LEU 185 -1.00634
+191 THR 183 GLU 186 -0.38195
+192 ALA 184 GLU 186 -1.00258
+193 ALA 184 THR 187 -0.42253
+194 LEU 185 THR 187 -1.13975
+195 LEU 185 ALA 188 -0.44144
+196 GLU 186 ALA 188 -1.02675
+197 GLU 186 LEU 189 -0.30498
+198 THR 187 LEU 189 -0.94420
+199 ALA 188 LYS 190 -0.90521
+200 ASP 193 ALA 195 -0.94902
+201 ASP 193 ALA 196 -0.37531
+202 LYS 194 ALA 196 -1.05024
+203 LYS 194 ILE 197 -0.45793
+204 ALA 195 ILE 197 -1.11037
+205 ALA 195 GLU 198 -0.55402
+206 ALA 196 GLU 198 -1.23714
+207 ALA 196 ALA 199 -0.40849
+208 ILE 197 ALA 199 -0.94200
+209 ILE 197 LYS 200 -0.40355
+210 GLU 198 LYS 200 -1.10143
+211 GLU 198 MET 201 -0.49409
+212 ALA 199 MET 201 -1.12797
+213 ALA 199 GLN 202 -0.46874
+214 LYS 200 GLN 202 -1.15793
+215 LYS 200 GLU 203 -0.46329
+216 MET 201 GLU 203 -1.08873
+217 MET 201 LEU 204 -0.50083
+218 GLN 202 LEU 204 -1.22519
+219 GLN 202 ALA 205 -0.50545
+220 GLU 203 ALA 205 -1.16733
+221 GLU 203 GLN 206 -0.38911
+222 LEU 204 GLN 206 -0.86222
+223 LEU 204 VAL 207 -0.36876
+224 ALA 205 VAL 207 -0.70745
+225 SER 208 LYS 210 -0.96103
+226 SER 208 LEU 211 -0.45390
+227 GLN 209 LEU 211 -1.04268
+228 GLN 209 MET 212 -0.43188
+229 LYS 210 MET 212 -1.12113
+230 LYS 210 GLU 213 -0.42014
+231 LEU 211 GLU 213 -1.04594
+232 LEU 211 ILE 214 -0.48799
+233 MET 212 ILE 214 -1.02111
+234 MET 212 ALA 215 -0.48354
+235 GLU 213 ALA 215 -0.97261
+
+ Electrostatic contacts after pruning:
+ 1 ASP 6 THR 30 -0.48153
+ 2 VAL 7 ASN 28 -0.62398
+ 3 PRO 9 LYS 27 -0.44119
+ 4 LEU 10 ALA 26 -0.44236
+ 5 SER 11 ILE 25 -0.54191
+ 6 SER 11 GLN 55 -0.47476
+ 7 LEU 12 THR 23 -0.70461
+ 8 LEU 12 LEU 54 -0.46928
+ 9 GLY 13 THR 22 -0.60224
+ 10 GLY 13 VAL 53 -0.60160
+ 11 ILE 14 MET 21 -0.51763
+ 12 ILE 14 HIS 52 -0.33948
+ 13 GLU 15 VAL 20 -0.41083
+ 14 THR 16 GLY 18 -0.51228
+ 15 THR 16 LEU 220 -0.45494
+ 16 VAL 20 ARG 60 -0.97805
+ 17 PRO 32 ILE 91 -0.44711
+ 18 THR 33 ASP 90 -0.56322
+ 19 LYS 34 PHE 89 -0.50822
+ 20 HIS 35 THR 88 -0.56082
+ 21 SER 36 VAL 87 -0.46280
+ 22 GLN 37 GLU 86 -0.55225
+ 23 VAL 38 ILE 85 -0.69183
+ 24 PHE 39 GLN 84 -0.42928
+ 25 PHE 39 ARG 219 -0.50536
+ 26 THR 41 ARG 80 -0.37224
+ 27 THR 41 LEU 220 -0.69371
+ 28 GLU 43 ASN 45 -0.65532
+ 29 GLU 43 PRO 79 -0.33314
+ 30 ASP 44 ALA 78 -0.43076
+ 31 SER 47 ASP 73 -0.48730
+ 32 ALA 48 LEU 72 -0.48701
+ 33 VAL 49 ASN 71 -0.43151
+ 34 VAL 49 LEU 222 -0.43100
+ 35 SER 50 PHE 70 -0.51669
+ 36 ILE 51 GLN 69 -0.42881
+ 37 HIS 52 GLY 68 -0.52354
+ 38 VAL 53 SER 66 -0.50714
+ 39 LEU 54 LYS 65 -0.54759
+ 40 GLN 55 ASN 64 -0.57742
+ 41 ARG 60 ALA 62 -0.86353
+ 42 ALA 61 ASP 63 -0.84588
+ 43 PRO 79 GLY 81 -0.52123
+ 44 GLN 84 ASP 103 -0.41783
+ 45 ILE 85 LYS 102 -0.51658
+ 46 GLU 86 ALA 101 -0.55297
+ 47 VAL 87 SER 100 -0.51904
+ 48 THR 88 VAL 99 -0.43799
+ 49 PHE 89 HIS 98 -0.54664
+ 50 ASP 90 LEU 97 -0.66458
+ 51 ILE 91 GLY 95 -0.42825
+ 52 ASP 92 ASP 94 -1.00835
+ 53 ILE 96 ILE 114 -0.43048
+ 54 LEU 97 THR 113 -0.53544
+ 55 HIS 98 ILE 112 -0.46640
+ 56 VAL 99 LYS 111 -0.50822
+ 57 SER 100 GLN 110 -0.47894
+ 58 ALA 101 GLU 109 -0.44947
+ 59 LYS 102 LYS 108 -0.50521
+ 60 ASP 103 ASN 105 -0.68064
+ 61 ASP 103 SER 106 -0.45487
+ 62 LYS 104 SER 106 -0.90051
+ 63 LYS 115 SER 117 -0.83832
+ 64 LEU 120 GLU 124 -0.31301
+ 65 ASN 121 ASP 123 -0.88420
+ 66 ASN 121 GLU 124 -0.43123
+ 67 GLU 122 GLU 124 -1.07536
+ 68 GLU 122 ILE 125 -0.40287
+ 69 ASP 123 ILE 125 -1.21680
+ 70 ASP 123 GLN 126 -0.51110
+ 71 GLU 124 GLN 126 -1.28072
+ 72 GLU 124 LYS 127 -0.54464
+ 73 ILE 125 LYS 127 -1.11567
+ 74 ILE 125 MET 128 -0.39209
+ 75 GLN 126 MET 128 -0.92208
+ 76 GLN 126 VAL 129 -0.43525
+ 77 LYS 127 VAL 129 -1.20678
+ 78 LYS 127 ARG 130 -0.48832
+ 79 MET 128 ARG 130 -0.96532
+ 80 MET 128 ASP 131 -0.41644
+ 81 VAL 129 ASP 131 -0.93679
+ 82 VAL 129 ALA 132 -0.35918
+ 83 ARG 130 ALA 132 -0.92723
+ 84 ARG 130 GLU 133 -0.48068
+ 85 ASP 131 GLU 133 -1.32930
+ 86 ASP 131 ALA 134 -0.55223
+ 87 ALA 132 ALA 134 -1.06036
+ 88 ALA 132 ASN 135 -0.50326
+ 89 GLU 133 ASN 135 -0.91233
+ 90 ASN 135 GLU 137 -0.89703
+ 91 ASN 135 ALA 138 -0.40686
+ 92 ALA 136 ALA 138 -0.96453
+ 93 ALA 136 ASP 139 -0.45546
+ 94 GLU 137 ASP 139 -1.20675
+ 95 GLU 137 ARG 140 -0.46331
+ 96 ALA 138 ARG 140 -1.12598
+ 97 ALA 138 LYS 141 -0.50112
+ 98 ASP 139 LYS 141 -1.24474
+ 99 ASP 139 PHE 142 -0.52872
+100 ARG 140 PHE 142 -1.11173
+101 ARG 140 GLU 143 -0.40506
+102 LYS 141 GLU 143 -0.91955
+103 LYS 141 GLU 144 -0.42416
+104 PHE 142 GLU 144 -1.08396
+105 PHE 142 LEU 145 -0.40582
+106 GLU 143 LEU 145 -0.96154
+107 GLU 143 VAL 146 -0.45402
+108 GLU 144 VAL 146 -1.26998
+109 GLU 144 GLN 147 -0.52287
+110 LEU 145 GLN 147 -1.12320
+111 LEU 145 THR 148 -0.52237
+112 VAL 146 THR 148 -1.18267
+113 VAL 146 ARG 149 -0.49177
+114 GLN 147 ARG 149 -0.91175
+115 GLN 147 ASN 150 -0.42439
+116 THR 148 ASN 150 -1.03448
+117 THR 148 GLN 151 -0.45097
+118 ARG 149 GLN 151 -1.06687
+119 ARG 149 GLY 152 -0.49905
+120 ASN 150 GLY 152 -1.20618
+121 ASN 150 ASP 153 -0.45047
+122 GLN 151 ASP 153 -1.03738
+123 GLN 151 HIS 154 -0.45677
+124 GLY 152 HIS 154 -1.21193
+125 GLY 152 LEU 155 -0.53425
+126 ASP 153 LEU 155 -1.13349
+127 ASP 153 LEU 156 -0.49915
+128 HIS 154 LEU 156 -1.03643
+129 HIS 154 HIS 157 -0.49236
+130 LEU 155 HIS 157 -0.92322
+131 LEU 155 SER 158 -0.42356
+132 LEU 156 SER 158 -0.81175
+133 LEU 156 THR 159 -0.33269
+134 HIS 157 THR 159 -0.86288
+135 HIS 157 ARG 160 -0.33965
+136 SER 158 ARG 160 -1.01024
+137 SER 158 LYS 161 -0.43933
+138 THR 159 LYS 161 -1.11833
+139 THR 159 GLN 162 -0.46654
+140 ARG 160 GLN 162 -1.02320
+141 ARG 160 VAL 163 -0.33196
+142 LYS 161 VAL 163 -0.87280
+143 LYS 161 GLU 164 -0.40854
+144 GLN 162 GLU 164 -1.16265
+145 GLN 162 GLU 165 -0.51590
+146 VAL 163 GLU 165 -1.07955
+147 VAL 163 ALA 166 -0.42056
+148 GLU 164 ALA 166 -0.94489
+149 ALA 166 ASP 168 -0.75938
+150 ALA 166 LYS 169 -0.36082
+151 GLY 167 LYS 169 -0.67846
+152 PRO 171 ASP 173 -0.85728
+153 PRO 171 ASP 174 -0.38762
+154 ALA 172 ASP 174 -1.00456
+155 ALA 172 LYS 175 -0.39583
+156 ASP 173 LYS 175 -0.89271
+157 ASP 173 THR 176 -0.34005
+158 ASP 174 THR 176 -0.94135
+159 ASP 174 ALA 177 -0.44927
+160 LYS 175 ALA 177 -1.07799
+161 LYS 175 ILE 178 -0.45648
+162 THR 176 ILE 178 -0.85466
+163 THR 176 GLU 179 -0.34112
+164 ALA 177 GLU 179 -0.86231
+165 ALA 177 SER 180 -0.38344
+166 ILE 178 SER 180 -1.06367
+167 ILE 178 ALA 181 -0.51058
+168 GLU 179 ALA 181 -1.29930
+169 GLU 179 LEU 182 -0.46817
+170 SER 180 LEU 182 -1.01357
+171 SER 180 THR 183 -0.43819
+172 ALA 181 THR 183 -1.15971
+173 ALA 181 ALA 184 -0.55907
+174 LEU 182 ALA 184 -1.20882
+175 LEU 182 LEU 185 -0.48215
+176 THR 183 LEU 185 -1.00634
+177 THR 183 GLU 186 -0.38195
+178 ALA 184 GLU 186 -1.00258
+179 ALA 184 THR 187 -0.42253
+180 LEU 185 THR 187 -1.13975
+181 LEU 185 ALA 188 -0.44144
+182 GLU 186 ALA 188 -1.02675
+183 GLU 186 LEU 189 -0.30498
+184 THR 187 LEU 189 -0.94420
+185 ALA 188 LYS 190 -0.90521
+186 ASP 193 ALA 195 -0.94902
+187 ASP 193 ALA 196 -0.37531
+188 LYS 194 ALA 196 -1.05024
+189 LYS 194 ILE 197 -0.45793
+190 ALA 195 ILE 197 -1.11037
+191 ALA 195 GLU 198 -0.55402
+192 ALA 196 GLU 198 -1.23714
+193 ALA 196 ALA 199 -0.40849
+194 ILE 197 ALA 199 -0.94200
+195 ILE 197 LYS 200 -0.40355
+196 GLU 198 LYS 200 -1.10143
+197 GLU 198 MET 201 -0.49409
+198 ALA 199 MET 201 -1.12797
+199 ALA 199 GLN 202 -0.46874
+200 LYS 200 GLN 202 -1.15793
+201 LYS 200 GLU 203 -0.46329
+202 MET 201 GLU 203 -1.08873
+203 MET 201 LEU 204 -0.50083
+204 GLN 202 LEU 204 -1.22519
+205 GLN 202 ALA 205 -0.50545
+206 GLU 203 ALA 205 -1.16733
+207 GLU 203 GLN 206 -0.38911
+208 LEU 204 GLN 206 -0.86222
+209 LEU 204 VAL 207 -0.36876
+210 ALA 205 VAL 207 -0.70745
+211 SER 208 LYS 210 -0.96103
+212 SER 208 LEU 211 -0.45390
+213 GLN 209 LEU 211 -1.04268
+214 GLN 209 MET 212 -0.43188
+215 LYS 210 MET 212 -1.12113
+216 LYS 210 GLU 213 -0.42014
+217 LEU 211 GLU 213 -1.04594
+218 LEU 211 ILE 214 -0.48799
+219 MET 212 ILE 214 -1.02111
+220 MET 212 ALA 215 -0.48354
+221 GLU 213 ALA 215 -0.97261
+Helix 1 121 135
+Helix 2 136 166
+Helix 3 171 190
+Helix 4 193 208
+Helix 5 209 215
+antiparallel beta 1 8 11 27 24
+antiparallel beta 2 10 14 55 51
+antiparallel beta 3 11 15 23 19
+antiparallel beta 4 31 39 91 83
+antiparallel beta 5 46 52 73 67
+antiparallel beta 6 52 55 66 63
+antiparallel beta 7 83 90 103 96
+antiparallel beta 8 95 102 114 107
+ UNRES seq:
+ beta 9 12 28 25
+ beta 11 15 56 52
+ beta 12 16 24 20
+ beta 32 40 92 84
+ beta 47 53 74 68
+ beta 53 56 67 64
+ beta 84 91 104 97
+ beta 96 103 115 108
+ helix 122 136
+ helix 137 167
+ helix 172 191
+ helix 194 209
+ helix 210 216
+ roznica -7.149836278586008E-013 1
+RMS deviation from the reference structure: 0.000
+ % of native contacts: 100.000
+ % of nonnative contacts: 0.000
+ contact order: 0.163
+CG processor 0 is finishing work.
+ Total wall clock time 5.859375000000000E-002 sec
projects / unres.git / blobdiff