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