X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FMD%2FMultichain%2F1DKZ-gab-ene.out_GB000;fp=examples%2Funres%2FMD%2FMultichain%2F1DKZ-gab-ene.out_GB000;h=0000000000000000000000000000000000000000;hp=ee6ac225a96a4c2883a90825f6b0ce4ff36b3c6f;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/MD/Multichain/1DKZ-gab-ene.out_GB000 b/examples/unres/MD/Multichain/1DKZ-gab-ene.out_GB000 deleted file mode 100644 index ee6ac22..0000000 --- a/examples/unres/MD/Multichain/1DKZ-gab-ene.out_GB000 +++ /dev/null @@ -1,2689 +0,0 @@ --------------------------------------------------------------------------------- - 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