MODEL 1 1 1 ASP 6.861 5.275 6.120 4 4 8 2 2 PRO 5.313 5.807 5.530 4 3 7 3 3 ASN 4.039 3.866 3.953 4 4 8 4 4 ALA 2.376 2.776 2.461 4 1 5 5 5 GLU 1.775 3.835 3.094 4 5 9 6 6 PHE .907 1.950 1.649 4 7 11 7 7 ASP .713 1.708 1.309 4 4 8 8 8 PRO 1.069 1.510 1.277 4 3 7 9 9 ASP 1.235 1.828 1.560 4 4 8 10 10 LEU .664 .940 .814 4 4 8 11 11 PRO .328 .328 .328 4 3 7 12 12 GLY .210 .000 .210 4 0 4 13 13 GLY .169 .000 .169 4 0 4 14 14 GLY .109 .000 .109 4 0 4 15 15 LEU .230 .230 .230 4 4 8 16 16 HIS .102 .289 .233 4 6 10 17 17 ARG .107 .716 .575 4 7 11 18 18 CYS .179 .216 .192 4 2 6 19 19 LEU .247 .240 .243 4 4 8 20 20 ALA .292 .353 .305 4 1 5 21 21 CYS .255 .314 .276 4 2 6 22 22 ALA .169 .179 .171 4 1 5 23 23 ARG .111 3.079 2.457 4 7 11 24 24 TYR .118 .967 .793 4 8 12 25 25 PHE .166 .895 .721 4 7 11 26 26 ILE .292 .478 .396 4 4 8 27 27 ASP .279 1.899 1.357 4 4 8 28 28 SER .272 .390 .316 4 2 6 29 29 THR .162 .182 .171 4 3 7 30 30 ASN .122 .216 .175 4 4 8 31 31 LEU .146 .268 .216 4 4 8 32 32 LYS .165 1.935 1.447 4 5 9 33 33 THR .127 .162 .143 4 3 7 34 34 HIS .294 .186 .235 4 6 10 35 35 PHE .355 1.029 .848 4 7 11 36 36 ARG .578 1.615 1.334 4 7 11 37 37 SER .473 1.201 .794 4 2 6 38 38 LYS .219 .966 .735 4 5 9 39 39 ASP .353 .900 .684 4 4 8 40 40 HIS .206 .264 .243 4 6 10 41 41 LYS .474 1.301 1.020 4 5 9 42 42 LYS .662 .614 .636 4 5 9 43 43 ARG .672 2.500 2.035 4 7 11 44 44 LEU .822 .560 .703 4 4 8 45 45 LYS 1.620 3.617 2.904 4 5 9 46 46 GLN 2.053 2.189 2.129 4 5 9 47 47 LEU 2.151 1.458 1.837 4 4 8 48 48 SER 2.618 2.972 2.741 4 2 6 49 49 VAL 4.674 6.304 5.433 4 3 7 50 50 GLU 5.371 7.942 6.919 4 5 9 51 51 PRO 6.813 7.739 7.225 4 3 7 52 52 TYR 7.484 11.063 10.013 4 8 12 53 53 SER 9.625 7.815 9.062 4 2 6 54 54 GLN 12.168 13.592 12.978 4 5 9 55 55 GLU 13.578 13.312 13.431 4 5 9 56 56 GLU 15.678 16.374 16.068 4 5 9 57 57 ALA 15.511 15.173 15.444 4 1 5 58 58 GLU 16.593 18.999 17.970 4 5 9 59 59 ARG 17.114 18.220 17.826 4 7 11 60 60 ALA 19.290 17.797 19.001 4 1 5 61 61 ALA 21.018 21.813 21.179 4 1 5 62 62 GLY 22.294 .000 22.294 4 0 4 63 63 MET 23.494 22.641 23.071 4 4 8 64 64 GLY 26.023 .000 26.023 4 0 4 65 65 SER 27.367 26.480 27.075 4 2 6 66 66 TYR 29.842 33.538 32.353 4 8 12 67 67 VAL 31.791 33.113 32.459 3 3 6 68 68 ZIN .000 .315 .315 0 1 1 ENDMDL Model RMS deviations: 10.0166 10.0381 10.0273 267 263 530 MODEL 2 1 1 ASP 14.321 12.350 13.372 4 4 8 2 2 PRO 12.162 14.688 13.303 4 3 7 3 3 ASN 8.363 6.684 7.570 4 4 8 4 4 ALA 7.147 7.980 7.321 4 1 5 5 5 GLU 5.346 3.762 4.535 4 5 9 6 6 PHE 3.304 4.108 3.835 4 7 11 7 7 ASP 2.426 3.157 2.815 4 4 8 8 8 PRO 2.169 2.633 2.379 4 3 7 9 9 ASP 2.298 3.346 2.870 4 4 8 10 10 LEU 1.838 3.096 2.546 4 4 8 11 11 PRO 1.095 1.374 1.222 4 3 7 12 12 GLY .378 .000 .378 4 0 4 13 13 GLY .704 .000 .704 4 0 4 14 14 GLY .383 .000 .383 4 0 4 15 15 LEU .387 .767 .608 4 4 8 16 16 HIS .177 .176 .177 4 6 10 17 17 ARG .039 .806 .644 4 7 11 18 18 CYS .118 .148 .129 4 2 6 19 19 LEU .156 .170 .164 4 4 8 20 20 ALA .187 .210 .192 4 1 5 21 21 CYS .198 .175 .190 4 2 6 22 22 ALA .172 .232 .185 4 1 5 23 23 ARG .165 1.871 1.496 4 7 11 24 24 TYR .093 .795 .652 4 8 12 25 25 PHE .043 .903 .721 4 7 11 26 26 ILE .079 .225 .169 4 4 8 27 27 ASP .136 1.399 .994 4 4 8 28 28 SER .179 .255 .208 4 2 6 29 29 THR .193 .258 .223 4 3 7 30 30 ASN .193 .176 .185 4 4 8 31 31 LEU .123 .391 .290 4 4 8 32 32 LYS .102 2.838 2.117 4 5 9 33 33 THR .117 .198 .157 4 3 7 34 34 HIS .117 .119 .118 4 6 10 35 35 PHE .173 1.015 .816 4 7 11 36 36 ARG .275 1.264 1.022 4 7 11 37 37 SER .167 .400 .268 4 2 6 38 38 LYS .222 2.338 1.749 4 5 9 39 39 ASP .224 1.096 .791 4 4 8 40 40 HIS .155 .142 .147 4 6 10 41 41 LYS .148 1.593 1.191 4 5 9 42 42 LYS .112 1.206 .902 4 5 9 43 43 ARG .344 2.416 1.939 4 7 11 44 44 LEU .397 1.153 .862 4 4 8 45 45 LYS .563 1.726 1.340 4 5 9 46 46 GLN .726 .873 .811 4 5 9 47 47 LEU .805 1.108 .968 4 4 8 48 48 SER 1.990 1.334 1.798 4 2 6 49 49 VAL 5.170 6.239 5.653 4 3 7 50 50 GLU 7.137 9.441 8.494 4 5 9 51 51 PRO 8.160 7.057 7.707 4 3 7 52 52 TYR 10.464 10.811 10.696 4 8 12 53 53 SER 12.701 11.703 12.377 4 2 6 54 54 GLN 14.506 17.309 16.124 4 5 9 55 55 GLU 16.126 16.500 16.335 4 5 9 56 56 GLU 16.726 14.461 15.508 4 5 9 57 57 ALA 17.541 16.708 17.377 4 1 5 58 58 GLU 19.555 19.165 19.339 4 5 9 59 59 ARG 21.724 24.052 23.232 4 7 11 60 60 ALA 24.460 24.241 24.416 4 1 5 61 61 ALA 26.420 25.559 26.250 4 1 5 62 62 GLY 28.683 .000 28.683 4 0 4 63 63 MET 31.069 32.150 31.614 4 4 8 64 64 GLY 33.901 .000 33.901 4 0 4 65 65 SER 36.509 36.291 36.437 4 2 6 66 66 TYR 39.562 41.394 40.793 4 8 12 67 67 VAL 41.855 43.308 42.587 3 3 6 68 68 ZIN .000 .135 .135 0 1 1 ENDMDL Model RMS deviations: 13.0192 12.5479 12.7875 267 263 530 MODEL 3 1 1 ASP 6.811 6.925 6.868 4 4 8 2 2 PRO 4.109 5.491 4.751 4 3 7 3 3 ASN 2.417 5.167 4.034 4 4 8 4 4 ALA 1.691 2.381 1.850 4 1 5 5 5 GLU 1.991 4.538 3.633 4 5 9 6 6 PHE 1.009 2.257 1.901 4 7 11 7 7 ASP .568 1.560 1.174 4 4 8 8 8 PRO .714 .824 .763 4 3 7 9 9 ASP 1.151 1.657 1.427 4 4 8 10 10 LEU .687 1.230 .996 4 4 8 11 11 PRO .335 .355 .344 4 3 7 12 12 GLY .213 .000 .213 4 0 4 13 13 GLY .353 .000 .353 4 0 4 14 14 GLY .179 .000 .179 4 0 4 15 15 LEU .229 .361 .302 4 4 8 16 16 HIS .129 .227 .194 4 6 10 17 17 ARG .112 .715 .575 4 7 11 18 18 CYS .170 .230 .192 4 2 6 19 19 LEU .237 .334 .289 4 4 8 20 20 ALA .242 .335 .263 4 1 5 21 21 CYS .196 .242 .212 4 2 6 22 22 ALA .123 .161 .131 4 1 5 23 23 ARG .047 2.746 2.191 4 7 11 24 24 TYR .051 .739 .604 4 8 12 25 25 PHE .084 .887 .709 4 7 11 26 26 ILE .136 .223 .184 4 4 8 27 27 ASP .091 1.688 1.195 4 4 8 28 28 SER .133 .169 .146 4 2 6 29 29 THR .178 .244 .209 4 3 7 30 30 ASN .165 .230 .200 4 4 8 31 31 LEU .063 .306 .221 4 4 8 32 32 LYS .073 1.091 .815 4 5 9 33 33 THR .163 .262 .211 4 3 7 34 34 HIS .211 .226 .220 4 6 10 35 35 PHE .242 .845 .689 4 7 11 36 36 ARG .417 3.032 2.432 4 7 11 37 37 SER .323 1.371 .834 4 2 6 38 38 LYS .159 2.278 1.701 4 5 9 39 39 ASP .222 .894 .651 4 4 8 40 40 HIS .175 .090 .131 4 6 10 41 41 LYS .222 1.298 .979 4 5 9 42 42 LYS .313 .820 .646 4 5 9 43 43 ARG .381 1.263 1.033 4 7 11 44 44 LEU .420 .395 .408 4 4 8 45 45 LYS .720 .976 .872 4 5 9 46 46 GLN .971 1.448 1.259 4 5 9 47 47 LEU .887 .581 .750 4 4 8 48 48 SER 1.123 3.161 2.042 4 2 6 49 49 VAL 2.740 3.486 3.082 4 3 7 50 50 GLU 4.830 7.083 6.184 4 5 9 51 51 PRO 4.788 5.355 5.039 4 3 7 52 52 TYR 5.754 7.284 6.812 4 8 12 53 53 SER 7.760 8.330 7.955 4 2 6 54 54 GLN 10.005 10.892 10.507 4 5 9 55 55 GLU 12.694 12.143 12.391 4 5 9 56 56 GLU 12.579 13.770 13.254 4 5 9 57 57 ALA 12.057 10.517 11.765 4 1 5 58 58 GLU 12.688 16.692 15.045 4 5 9 59 59 ARG 11.687 13.020 12.552 4 7 11 60 60 ALA 12.861 11.258 12.557 4 1 5 61 61 ALA 15.860 16.145 15.917 4 1 5 62 62 GLY 18.913 .000 18.913 4 0 4 63 63 MET 22.130 22.990 22.564 4 4 8 64 64 GLY 25.759 .000 25.759 4 0 4 65 65 SER 29.583 29.425 29.530 4 2 6 66 66 TYR 33.152 34.948 34.360 4 8 12 67 67 VAL 36.600 38.210 37.414 3 3 6 68 68 ZIN .000 .275 .275 0 1 1 ENDMDL Model RMS deviations: 9.4818 9.7695 9.6256 267 263 530 MODEL 4 1 1 ASP 4.516 3.141 3.890 4 4 8 2 2 PRO 3.319 5.297 4.280 4 3 7 3 3 ASN 1.799 2.828 2.370 4 4 8 4 4 ALA 1.096 1.333 1.147 4 1 5 5 5 GLU 1.265 2.831 2.272 4 5 9 6 6 PHE .737 1.754 1.468 4 7 11 7 7 ASP .875 1.783 1.404 4 4 8 8 8 PRO .928 1.343 1.125 4 3 7 9 9 ASP .878 1.463 1.206 4 4 8 10 10 LEU .529 .975 .784 4 4 8 11 11 PRO .308 .321 .314 4 3 7 12 12 GLY .161 .000 .161 4 0 4 13 13 GLY .175 .000 .175 4 0 4 14 14 GLY .110 .000 .110 4 0 4 15 15 LEU .242 .306 .276 4 4 8 16 16 HIS .126 .239 .201 4 6 10 17 17 ARG .097 .723 .580 4 7 11 18 18 CYS .158 .194 .171 4 2 6 19 19 LEU .216 .240 .229 4 4 8 20 20 ALA .216 .256 .225 4 1 5 21 21 CYS .191 .220 .201 4 2 6 22 22 ALA .153 .174 .157 4 1 5 23 23 ARG .074 2.264 1.806 4 7 11 24 24 TYR .094 .948 .776 4 8 12 25 25 PHE .111 .902 .723 4 7 11 26 26 ILE .168 .237 .206 4 4 8 27 27 ASP .146 1.302 .927 4 4 8 28 28 SER .152 .197 .168 4 2 6 29 29 THR .123 .159 .140 4 3 7 30 30 ASN .124 .203 .168 4 4 8 31 31 LEU .096 .376 .275 4 4 8 32 32 LYS .094 1.922 1.434 4 5 9 33 33 THR .149 .208 .177 4 3 7 34 34 HIS .283 .193 .233 4 6 10 35 35 PHE .300 .831 .687 4 7 11 36 36 ARG .443 1.959 1.585 4 7 11 37 37 SER .226 1.401 .829 4 2 6 38 38 LYS .192 2.626 1.962 4 5 9 39 39 ASP .355 1.082 .805 4 4 8 40 40 HIS .173 .221 .203 4 6 10 41 41 LYS .291 1.401 1.062 4 5 9 42 42 LYS .497 1.826 1.401 4 5 9 43 43 ARG .488 3.043 2.445 4 7 11 44 44 LEU .661 .435 .559 4 4 8 45 45 LYS 1.214 1.512 1.388 4 5 9 46 46 GLN 1.632 2.174 1.952 4 5 9 47 47 LEU 1.914 1.120 1.568 4 4 8 48 48 SER 2.960 1.735 2.616 4 2 6 49 49 VAL 6.005 7.420 6.648 4 3 7 50 50 GLU 7.146 7.085 7.112 4 5 9 51 51 PRO 10.300 9.620 10.014 4 3 7 52 52 TYR 13.953 14.252 14.153 4 8 12 53 53 SER 17.442 17.881 17.590 4 2 6 54 54 GLN 21.088 23.869 22.675 4 5 9 55 55 GLU 20.548 20.600 20.577 4 5 9 56 56 GLU 20.457 18.897 19.606 4 5 9 57 57 ALA 22.834 21.635 22.599 4 1 5 58 58 GLU 25.961 27.288 26.706 4 5 9 59 59 ARG 27.871 26.077 26.744 4 7 11 60 60 ALA 30.755 30.979 30.800 4 1 5 61 61 ALA 33.249 32.042 33.011 4 1 5 62 62 GLY 35.632 .000 35.632 4 0 4 63 63 MET 37.989 36.001 37.008 4 4 8 64 64 GLY 41.493 .000 41.493 4 0 4 65 65 SER 44.939 44.930 44.936 4 2 6 66 66 TYR 47.289 49.921 49.060 4 8 12 67 67 VAL 48.780 49.096 48.938 3 3 6 68 68 ZIN .000 .252 .252 0 1 1 ENDMDL Model RMS deviations: 15.7392 14.7972 15.2790 267 263 530 MODEL 5 1 1 ASP 6.360 5.196 5.807 4 4 8 2 2 PRO 5.722 7.793 6.689 4 3 7 3 3 ASN 3.736 3.036 3.404 4 4 8 4 4 ALA 3.040 4.278 3.325 4 1 5 5 5 GLU 2.140 2.170 2.157 4 5 9 6 6 PHE 2.024 2.667 2.453 4 7 11 7 7 ASP 1.592 2.330 1.995 4 4 8 8 8 PRO 1.892 2.394 2.121 4 3 7 9 9 ASP 1.956 3.034 2.553 4 4 8 10 10 LEU 1.072 1.511 1.310 4 4 8 11 11 PRO .445 .594 .514 4 3 7 12 12 GLY .266 .000 .266 4 0 4 13 13 GLY .464 .000 .464 4 0 4 14 14 GLY .190 .000 .190 4 0 4 15 15 LEU .278 .378 .332 4 4 8 16 16 HIS .140 .080 .108 4 6 10 17 17 ARG .128 .749 .603 4 7 11 18 18 CYS .163 .194 .174 4 2 6 19 19 LEU .189 .269 .232 4 4 8 20 20 ALA .176 .275 .200 4 1 5 21 21 CYS .161 .199 .175 4 2 6 22 22 ALA .099 .124 .104 4 1 5 23 23 ARG .094 1.805 1.441 4 7 11 24 24 TYR .066 .958 .783 4 8 12 25 25 PHE .127 .892 .715 4 7 11 26 26 ILE .251 .279 .266 4 4 8 27 27 ASP .217 1.849 1.316 4 4 8 28 28 SER .186 .289 .226 4 2 6 29 29 THR .137 .186 .160 4 3 7 30 30 ASN .119 .187 .157 4 4 8 31 31 LEU .109 .242 .188 4 4 8 32 32 LYS .117 2.422 1.807 4 5 9 33 33 THR .162 .224 .191 4 3 7 34 34 HIS .220 .162 .187 4 6 10 35 35 PHE .209 .817 .664 4 7 11 36 36 ARG .418 1.172 .968 4 7 11 37 37 SER .248 .448 .328 4 2 6 38 38 LYS .148 1.515 1.134 4 5 9 39 39 ASP .308 1.148 .840 4 4 8 40 40 HIS .143 .127 .134 4 6 10 41 41 LYS .157 1.325 .993 4 5 9 42 42 LYS .360 .884 .701 4 5 9 43 43 ARG .366 .823 .692 4 7 11 44 44 LEU .418 .349 .385 4 4 8 45 45 LYS .748 2.467 1.906 4 5 9 46 46 GLN 1.070 1.691 1.448 4 5 9 47 47 LEU 1.097 2.059 1.650 4 4 8 48 48 SER 2.024 1.540 1.877 4 2 6 49 49 VAL 5.054 6.353 5.647 4 3 7 50 50 GLU 6.837 8.394 7.741 4 5 9 51 51 PRO 8.618 10.169 9.314 4 3 7 52 52 TYR 10.294 9.310 9.649 4 8 12 53 53 SER 11.398 12.771 11.873 4 2 6 54 54 GLN 12.922 15.221 14.245 4 5 9 55 55 GLU 13.427 16.832 15.412 4 5 9 56 56 GLU 10.613 12.097 11.461 4 5 9 57 57 ALA 9.210 7.633 8.917 4 1 5 58 58 GLU 11.815 13.617 12.848 4 5 9 59 59 ARG 13.279 16.758 15.583 4 7 11 60 60 ALA 15.524 14.941 15.409 4 1 5 61 61 ALA 17.912 18.012 17.932 4 1 5 62 62 GLY 20.038 .000 20.038 4 0 4 63 63 MET 22.682 24.195 23.451 4 4 8 64 64 GLY 25.812 .000 25.812 4 0 4 65 65 SER 28.763 28.611 28.712 4 2 6 66 66 TYR 32.087 33.336 32.925 4 8 12 67 67 VAL 34.797 36.688 35.755 3 3 6 68 68 ZIN .000 .202 .202 0 1 1 ENDMDL Model RMS deviations: 9.6975 9.9850 9.8412 267 263 530 MODEL 6 1 1 ASP 10.198 11.486 10.861 4 4 8 2 2 PRO 6.699 7.922 7.248 4 3 7 3 3 ASN 4.118 3.501 3.822 4 4 8 4 4 ALA 5.126 6.201 5.359 4 1 5 5 5 GLU 3.991 6.648 5.624 4 5 9 6 6 PHE 1.938 2.280 2.162 4 7 11 7 7 ASP .719 1.260 1.026 4 4 8 8 8 PRO .750 1.086 .910 4 3 7 9 9 ASP .908 1.518 1.251 4 4 8 10 10 LEU .560 .924 .764 4 4 8 11 11 PRO .381 .564 .468 4 3 7 12 12 GLY .238 .000 .238 4 0 4 13 13 GLY .237 .000 .237 4 0 4 14 14 GLY .310 .000 .310 4 0 4 15 15 LEU .447 .660 .563 4 4 8 16 16 HIS .136 .249 .211 4 6 10 17 17 ARG .200 .854 .692 4 7 11 18 18 CYS .265 .407 .320 4 2 6 19 19 LEU .361 .460 .413 4 4 8 20 20 ALA .448 .525 .465 4 1 5 21 21 CYS .376 .389 .380 4 2 6 22 22 ALA .255 .371 .282 4 1 5 23 23 ARG .351 1.855 1.495 4 7 11 24 24 TYR .445 1.120 .950 4 8 12 25 25 PHE .318 .922 .760 4 7 11 26 26 ILE .332 .508 .429 4 4 8 27 27 ASP .309 1.139 .835 4 4 8 28 28 SER .310 .422 .351 4 2 6 29 29 THR .320 .433 .373 4 3 7 30 30 ASN .339 .434 .390 4 4 8 31 31 LEU .299 1.087 .797 4 4 8 32 32 LYS .329 .820 .649 4 5 9 33 33 THR .376 .562 .465 4 3 7 34 34 HIS .502 .460 .477 4 6 10 35 35 PHE .461 1.065 .894 4 7 11 36 36 ARG .839 3.517 2.851 4 7 11 37 37 SER .590 .932 .722 4 2 6 38 38 LYS .422 1.422 1.097 4 5 9 39 39 ASP .544 3.139 2.253 4 4 8 40 40 HIS .339 .157 .246 4 6 10 41 41 LYS .469 .940 .767 4 5 9 42 42 LYS .796 1.580 1.292 4 5 9 43 43 ARG .972 1.586 1.394 4 7 11 44 44 LEU 1.183 .830 1.022 4 4 8 45 45 LYS 1.626 1.767 1.706 4 5 9 46 46 GLN 2.037 2.628 2.383 4 5 9 47 47 LEU 2.152 1.722 1.949 4 4 8 48 48 SER 3.819 2.289 3.387 4 2 6 49 49 VAL 6.068 6.749 6.369 4 3 7 50 50 GLU 6.650 6.799 6.733 4 5 9 51 51 PRO 8.757 9.633 9.142 4 3 7 52 52 TYR 10.956 10.831 10.873 4 8 12 53 53 SER 13.097 12.569 12.923 4 2 6 54 54 GLN 13.913 17.215 15.832 4 5 9 55 55 GLU 15.069 14.559 14.787 4 5 9 56 56 GLU 15.383 13.397 14.314 4 5 9 57 57 ALA 17.593 16.666 17.412 4 1 5 58 58 GLU 19.836 21.876 20.994 4 5 9 59 59 ARG 18.695 16.659 17.427 4 7 11 60 60 ALA 21.838 21.539 21.778 4 1 5 61 61 ALA 24.640 24.696 24.651 4 1 5 62 62 GLY 25.688 .000 25.688 4 0 4 63 63 MET 28.476 29.736 29.113 4 4 8 64 64 GLY 31.099 .000 31.099 4 0 4 65 65 SER 33.413 34.735 33.859 4 2 6 66 66 TYR 35.722 32.536 33.631 4 8 12 67 67 VAL 38.205 39.809 39.016 3 3 6 68 68 ZIN .000 .474 .474 0 1 1 ENDMDL Model RMS deviations: 11.8770 10.9626 11.4324 267 263 530 MODEL 7 1 1 ASP 6.373 4.962 5.711 4 4 8 2 2 PRO 4.340 5.820 5.028 4 3 7 3 3 ASN 2.268 3.244 2.799 4 4 8 4 4 ALA 1.709 1.638 1.695 4 1 5 5 5 GLU 1.746 3.520 2.870 4 5 9 6 6 PHE .658 1.985 1.632 4 7 11 7 7 ASP .980 1.918 1.523 4 4 8 8 8 PRO 1.778 2.392 2.064 4 3 7 9 9 ASP 2.163 3.265 2.769 4 4 8 10 10 LEU 1.164 2.017 1.647 4 4 8 11 11 PRO 1.391 .918 1.211 4 3 7 12 12 GLY .343 .000 .343 4 0 4 13 13 GLY .659 .000 .659 4 0 4 14 14 GLY .442 .000 .442 4 0 4 15 15 LEU .386 .531 .464 4 4 8 16 16 HIS .178 .168 .172 4 6 10 17 17 ARG .274 .711 .591 4 7 11 18 18 CYS .169 .248 .199 4 2 6 19 19 LEU .211 .443 .347 4 4 8 20 20 ALA .140 .141 .140 4 1 5 21 21 CYS .152 .159 .154 4 2 6 22 22 ALA .159 .114 .151 4 1 5 23 23 ARG .312 2.918 2.335 4 7 11 24 24 TYR .355 1.302 1.082 4 8 12 25 25 PHE .270 1.130 .916 4 7 11 26 26 ILE .157 .455 .340 4 4 8 27 27 ASP .158 2.310 1.637 4 4 8 28 28 SER .126 .210 .159 4 2 6 29 29 THR .143 .350 .253 4 3 7 30 30 ASN .260 .568 .442 4 4 8 31 31 LEU .372 .998 .753 4 4 8 32 32 LYS .303 2.507 1.879 4 5 9 33 33 THR .221 .227 .224 4 3 7 34 34 HIS .167 .255 .224 4 6 10 35 35 PHE .213 1.057 .853 4 7 11 36 36 ARG .235 1.279 1.030 4 7 11 37 37 SER .138 .385 .249 4 2 6 38 38 LYS .126 2.195 1.638 4 5 9 39 39 ASP .110 .835 .595 4 4 8 40 40 HIS .126 .195 .170 4 6 10 41 41 LYS .096 1.073 .803 4 5 9 42 42 LYS .073 .768 .574 4 5 9 43 43 ARG .243 2.203 1.763 4 7 11 44 44 LEU .462 .618 .545 4 4 8 45 45 LYS .509 1.449 1.132 4 5 9 46 46 GLN .499 1.555 1.206 4 5 9 47 47 LEU .620 1.003 .834 4 4 8 48 48 SER 1.735 .577 1.456 4 2 6 49 49 VAL 3.753 5.754 4.716 4 3 7 50 50 GLU 3.611 3.667 3.642 4 5 9 51 51 PRO 4.921 6.103 5.459 4 3 7 52 52 TYR 5.470 8.526 7.645 4 8 12 53 53 SER 6.665 4.812 6.110 4 2 6 54 54 GLN 9.204 10.578 9.990 4 5 9 55 55 GLU 10.371 10.166 10.258 4 5 9 56 56 GLU 12.930 13.144 13.049 4 5 9 57 57 ALA 13.472 13.293 13.436 4 1 5 58 58 GLU 14.831 16.951 16.044 4 5 9 59 59 ARG 17.236 19.346 18.606 4 7 11 60 60 ALA 19.635 19.404 19.589 4 1 5 61 61 ALA 22.070 21.217 21.902 4 1 5 62 62 GLY 24.545 .000 24.545 4 0 4 63 63 MET 27.539 28.525 28.037 4 4 8 64 64 GLY 30.444 .000 30.444 4 0 4 65 65 SER 33.510 34.423 33.817 4 2 6 66 66 TYR 36.444 38.234 37.647 4 8 12 67 67 VAL 38.933 40.163 39.552 3 3 6 68 68 ZIN .000 .192 .192 0 1 1 ENDMDL Model RMS deviations: 10.9622 10.8144 10.8891 267 263 530 MODEL 8 1 1 ASP 7.563 9.408 8.536 4 4 8 2 2 PRO 6.407 6.711 6.539 4 3 7 3 3 ASN 5.855 6.287 6.075 4 4 8 4 4 ALA 5.798 6.296 5.901 4 1 5 5 5 GLU 5.724 9.976 8.358 4 5 9 6 6 PHE 2.579 2.477 2.515 4 7 11 7 7 ASP .760 1.495 1.186 4 4 8 8 8 PRO .420 .365 .398 4 3 7 9 9 ASP .547 1.240 .958 4 4 8 10 10 LEU .259 1.142 .828 4 4 8 11 11 PRO .661 .493 .595 4 3 7 12 12 GLY .250 .000 .250 4 0 4 13 13 GLY .132 .000 .132 4 0 4 14 14 GLY .089 .000 .089 4 0 4 15 15 LEU .144 .232 .193 4 4 8 16 16 HIS .157 .184 .174 4 6 10 17 17 ARG .106 .883 .707 4 7 11 18 18 CYS .058 .048 .055 4 2 6 19 19 LEU .069 .283 .206 4 4 8 20 20 ALA .102 .081 .098 4 1 5 21 21 CYS .125 .080 .112 4 2 6 22 22 ALA .057 .087 .064 4 1 5 23 23 ARG .038 1.742 1.390 4 7 11 24 24 TYR .031 .965 .788 4 8 12 25 25 PHE .043 .886 .707 4 7 11 26 26 ILE .088 .791 .563 4 4 8 27 27 ASP .062 1.250 .885 4 4 8 28 28 SER .081 .116 .094 4 2 6 29 29 THR .135 .141 .138 4 3 7 30 30 ASN .166 .228 .200 4 4 8 31 31 LEU .104 .357 .263 4 4 8 32 32 LYS .126 1.471 1.099 4 5 9 33 33 THR .081 .060 .072 4 3 7 34 34 HIS .043 .057 .052 4 6 10 35 35 PHE .109 .987 .790 4 7 11 36 36 ARG .075 1.661 1.326 4 7 11 37 37 SER .043 .346 .203 4 2 6 38 38 LYS .064 2.834 2.113 4 5 9 39 39 ASP .109 .948 .675 4 4 8 40 40 HIS .115 .096 .104 4 6 10 41 41 LYS .189 1.254 .943 4 5 9 42 42 LYS .215 1.206 .910 4 5 9 43 43 ARG .184 1.459 1.169 4 7 11 44 44 LEU .247 .316 .283 4 4 8 45 45 LYS .223 1.969 1.475 4 5 9 46 46 GLN .315 1.500 1.137 4 5 9 47 47 LEU .255 .803 .596 4 4 8 48 48 SER 1.488 1.332 1.438 4 2 6 49 49 VAL 4.061 5.219 4.593 4 3 7 50 50 GLU 5.576 6.922 6.359 4 5 9 51 51 PRO 8.410 7.245 7.932 4 3 7 52 52 TYR 11.797 12.172 12.048 4 8 12 53 53 SER 15.632 15.573 15.613 4 2 6 54 54 GLN 19.348 21.105 20.343 4 5 9 55 55 GLU 20.006 23.384 21.947 4 5 9 56 56 GLU 18.137 18.945 18.590 4 5 9 57 57 ALA 18.151 19.456 18.419 4 1 5 58 58 GLU 16.927 13.376 15.058 4 5 9 59 59 ARG 18.882 16.101 17.165 4 7 11 60 60 ALA 22.647 22.669 22.652 4 1 5 61 61 ALA 24.625 24.642 24.629 4 1 5 62 62 GLY 24.515 .000 24.515 4 0 4 63 63 MET 21.913 22.192 22.053 4 4 8 64 64 GLY 20.005 .000 20.005 4 0 4 65 65 SER 19.528 22.142 20.436 4 2 6 66 66 TYR 17.115 14.068 15.152 4 8 12 67 67 VAL 15.095 15.866 15.485 3 3 6 68 68 ZIN .000 .064 .064 0 1 1 ENDMDL Model RMS deviations: 9.6639 8.6876 9.1924 267 263 530 MODEL 9 1 1 ASP 4.697 5.572 5.153 4 4 8 2 2 PRO 4.441 6.079 5.206 4 3 7 3 3 ASN 5.055 8.019 6.703 4 4 8 4 4 ALA 2.951 3.324 3.030 4 1 5 5 5 GLU 2.339 4.380 3.618 4 5 9 6 6 PHE 2.453 3.954 3.484 4 7 11 7 7 ASP 2.117 2.655 2.401 4 4 8 8 8 PRO 1.958 2.589 2.250 4 3 7 9 9 ASP 1.410 1.732 1.579 4 4 8 10 10 LEU 1.002 1.272 1.145 4 4 8 11 11 PRO .525 .535 .529 4 3 7 12 12 GLY .462 .000 .462 4 0 4 13 13 GLY .579 .000 .579 4 0 4 14 14 GLY .403 .000 .403 4 0 4 15 15 LEU .461 .787 .645 4 4 8 16 16 HIS .193 .262 .237 4 6 10 17 17 ARG .145 1.009 .810 4 7 11 18 18 CYS .274 .379 .313 4 2 6 19 19 LEU .479 .608 .547 4 4 8 20 20 ALA .566 .690 .593 4 1 5 21 21 CYS .409 .495 .439 4 2 6 22 22 ALA .270 .336 .284 4 1 5 23 23 ARG .130 1.635 1.307 4 7 11 24 24 TYR .109 1.048 .858 4 8 12 25 25 PHE .226 .912 .740 4 7 11 26 26 ILE .337 .571 .469 4 4 8 27 27 ASP .186 2.111 1.499 4 4 8 28 28 SER .107 .126 .114 4 2 6 29 29 THR .195 .442 .325 4 3 7 30 30 ASN .212 .393 .315 4 4 8 31 31 LEU .142 .417 .312 4 4 8 32 32 LYS .063 1.396 1.042 4 5 9 33 33 THR .315 .416 .362 4 3 7 34 34 HIS .475 .471 .472 4 6 10 35 35 PHE .366 .867 .726 4 7 11 36 36 ARG .711 3.201 2.590 4 7 11 37 37 SER .561 1.165 .814 4 2 6 38 38 LYS .369 2.969 2.227 4 5 9 39 39 ASP .513 1.345 1.018 4 4 8 40 40 HIS .304 .210 .252 4 6 10 41 41 LYS .428 1.168 .916 4 5 9 42 42 LYS .722 1.013 .895 4 5 9 43 43 ARG .860 1.460 1.275 4 7 11 44 44 LEU 1.037 .764 .911 4 4 8 45 45 LYS 1.539 1.992 1.805 4 5 9 46 46 GLN 2.179 2.133 2.154 4 5 9 47 47 LEU 2.601 2.080 2.355 4 4 8 48 48 SER 3.852 2.128 3.377 4 2 6 49 49 VAL 6.877 8.371 7.553 4 3 7 50 50 GLU 7.544 9.747 8.836 4 5 9 51 51 PRO 5.658 3.650 4.899 4 3 7 52 52 TYR 7.481 9.824 9.110 4 8 12 53 53 SER 9.232 7.839 8.792 4 2 6 54 54 GLN 11.916 14.892 13.650 4 5 9 55 55 GLU 11.250 8.854 9.990 4 5 9 56 56 GLU 13.276 13.165 13.214 4 5 9 57 57 ALA 16.225 15.974 16.176 4 1 5 58 58 GLU 19.043 18.999 19.019 4 5 9 59 59 ARG 21.882 23.625 23.007 4 7 11 60 60 ALA 25.024 24.981 25.015 4 1 5 61 61 ALA 27.592 27.240 27.522 4 1 5 62 62 GLY 30.098 .000 30.098 4 0 4 63 63 MET 32.995 34.573 33.793 4 4 8 64 64 GLY 36.144 .000 36.144 4 0 4 65 65 SER 39.064 38.988 39.039 4 2 6 66 66 TYR 42.502 42.842 42.729 4 8 12 67 67 VAL 45.064 46.588 45.832 3 3 6 68 68 ZIN .000 .531 .531 0 1 1 ENDMDL Model RMS deviations: 13.1287 12.5498 12.8447 267 263 530 MODEL 10 1 1 ASP 10.668 8.820 9.788 4 4 8 2 2 PRO 9.566 8.998 9.327 4 3 7 3 3 ASN 9.669 10.828 10.264 4 4 8 4 4 ALA 6.969 7.054 6.986 4 1 5 5 5 GLU 5.699 5.880 5.800 4 5 9 6 6 PHE 2.982 4.319 3.886 4 7 11 7 7 ASP 1.173 1.880 1.567 4 4 8 8 8 PRO .698 .698 .698 4 3 7 9 9 ASP .778 1.851 1.420 4 4 8 10 10 LEU .383 1.314 .968 4 4 8 11 11 PRO .446 .347 .406 4 3 7 12 12 GLY .275 .000 .275 4 0 4 13 13 GLY .452 .000 .452 4 0 4 14 14 GLY .420 .000 .420 4 0 4 15 15 LEU .215 .254 .235 4 4 8 16 16 HIS .076 .223 .179 4 6 10 17 17 ARG .241 1.124 .908 4 7 11 18 18 CYS .254 .261 .257 4 2 6 19 19 LEU .261 .367 .319 4 4 8 20 20 ALA .211 .204 .209 4 1 5 21 21 CYS .228 .221 .226 4 2 6 22 22 ALA .241 .279 .249 4 1 5 23 23 ARG .197 1.653 1.324 4 7 11 24 24 TYR .142 .969 .795 4 8 12 25 25 PHE .125 .919 .737 4 7 11 26 26 ILE .349 .424 .388 4 4 8 27 27 ASP .348 1.585 1.148 4 4 8 28 28 SER .269 .405 .321 4 2 6 29 29 THR .143 .246 .194 4 3 7 30 30 ASN .142 .247 .202 4 4 8 31 31 LEU .173 .284 .235 4 4 8 32 32 LYS .179 1.637 1.226 4 5 9 33 33 THR .204 .260 .230 4 3 7 34 34 HIS .313 .216 .259 4 6 10 35 35 PHE .260 .837 .686 4 7 11 36 36 ARG .496 1.975 1.603 4 7 11 37 37 SER .342 .703 .493 4 2 6 38 38 LYS .305 2.022 1.520 4 5 9 39 39 ASP .429 1.000 .769 4 4 8 40 40 HIS .260 .133 .194 4 6 10 41 41 LYS .284 1.390 1.054 4 5 9 42 42 LYS .482 .868 .723 4 5 9 43 43 ARG .710 3.352 2.708 4 7 11 44 44 LEU .913 .447 .719 4 4 8 45 45 LYS 1.370 1.431 1.404 4 5 9 46 46 GLN 1.632 1.910 1.792 4 5 9 47 47 LEU 1.656 3.071 2.467 4 4 8 48 48 SER 2.325 3.313 2.695 4 2 6 49 49 VAL 2.391 4.022 3.194 4 3 7 50 50 GLU 3.936 6.978 5.826 4 5 9 51 51 PRO 6.668 6.780 6.716 4 3 7 52 52 TYR 9.211 11.082 10.496 4 8 12 53 53 SER 12.854 13.167 12.959 4 2 6 54 54 GLN 14.627 17.715 16.415 4 5 9 55 55 GLU 14.270 13.888 14.059 4 5 9 56 56 GLU 15.161 13.871 14.459 4 5 9 57 57 ALA 17.337 17.790 17.428 4 1 5 58 58 GLU 20.022 22.146 21.228 4 5 9 59 59 ARG 21.560 19.256 20.124 4 7 11 60 60 ALA 23.708 24.551 23.879 4 1 5 61 61 ALA 23.768 23.266 23.668 4 1 5 62 62 GLY 25.863 .000 25.863 4 0 4 63 63 MET 29.521 29.245 29.383 4 4 8 64 64 GLY 33.436 .000 33.436 4 0 4 65 65 SER 35.149 36.986 35.772 4 2 6 66 66 TYR 35.656 34.237 34.717 4 8 12 67 67 VAL 35.828 34.753 35.295 3 3 6 68 68 ZIN .000 .275 .275 0 1 1 ENDMDL Model RMS deviations: 12.1121 11.1405 11.6401 267 263 530 MODEL 11 1 1 ASP 6.626 6.824 6.726 4 4 8 2 2 PRO 5.384 6.223 5.759 4 3 7 3 3 ASN 4.215 4.717 4.473 4 4 8 4 4 ALA 2.699 3.376 2.847 4 1 5 5 5 GLU 3.005 4.957 4.203 4 5 9 6 6 PHE 1.516 1.704 1.638 4 7 11 7 7 ASP 1.280 1.771 1.545 4 4 8 8 8 PRO 1.451 1.911 1.664 4 3 7 9 9 ASP 1.623 2.310 1.996 4 4 8 10 10 LEU .704 2.006 1.503 4 4 8 11 11 PRO .970 .773 .891 4 3 7 12 12 GLY .422 .000 .422 4 0 4 13 13 GLY .355 .000 .355 4 0 4 14 14 GLY .243 .000 .243 4 0 4 15 15 LEU .188 .289 .244 4 4 8 16 16 HIS .192 .157 .172 4 6 10 17 17 ARG .293 1.886 1.515 4 7 11 18 18 CYS .275 .311 .288 4 2 6 19 19 LEU .264 .330 .299 4 4 8 20 20 ALA .234 .245 .236 4 1 5 21 21 CYS .206 .235 .216 4 2 6 22 22 ALA .227 .209 .224 4 1 5 23 23 ARG .159 2.288 1.828 4 7 11 24 24 TYR .169 1.399 1.146 4 8 12 25 25 PHE .232 .937 .761 4 7 11 26 26 ILE .428 .559 .498 4 4 8 27 27 ASP .277 1.404 1.012 4 4 8 28 28 SER .198 .346 .257 4 2 6 29 29 THR .113 .207 .160 4 3 7 30 30 ASN .175 .260 .222 4 4 8 31 31 LEU .155 .279 .225 4 4 8 32 32 LYS .138 3.023 2.255 4 5 9 33 33 THR .186 .244 .213 4 3 7 34 34 HIS .294 .240 .263 4 6 10 35 35 PHE .222 1.011 .818 4 7 11 36 36 ARG .526 1.565 1.288 4 7 11 37 37 SER .374 .634 .476 4 2 6 38 38 LYS .206 1.103 .834 4 5 9 39 39 ASP .384 .961 .731 4 4 8 40 40 HIS .300 .150 .222 4 6 10 41 41 LYS .265 1.681 1.265 4 5 9 42 42 LYS .432 2.415 1.823 4 5 9 43 43 ARG .486 1.844 1.500 4 7 11 44 44 LEU .589 .395 .502 4 4 8 45 45 LYS 1.064 1.005 1.032 4 5 9 46 46 GLN 1.386 1.816 1.639 4 5 9 47 47 LEU 1.494 1.155 1.335 4 4 8 48 48 SER 1.413 3.851 2.505 4 2 6 49 49 VAL 3.214 3.787 3.471 4 3 7 50 50 GLU 6.182 7.178 6.754 4 5 9 51 51 PRO 8.113 6.658 7.524 4 3 7 52 52 TYR 10.986 12.079 11.726 4 8 12 53 53 SER 14.326 15.464 14.715 4 2 6 54 54 GLN 17.287 18.789 18.137 4 5 9 55 55 GLU 19.320 20.782 20.145 4 5 9 56 56 GLU 17.984 17.548 17.743 4 5 9 57 57 ALA 16.910 15.784 16.691 4 1 5 58 58 GLU 18.297 16.256 17.193 4 5 9 59 59 ARG 21.239 25.333 23.926 4 7 11 60 60 ALA 21.925 23.380 22.224 4 1 5 61 61 ALA 23.557 23.411 23.528 4 1 5 62 62 GLY 27.400 .000 27.400 4 0 4 63 63 MET 30.240 32.487 31.384 4 4 8 64 64 GLY 33.485 .000 33.485 4 0 4 65 65 SER 36.713 36.665 36.697 4 2 6 66 66 TYR 40.319 42.349 41.683 4 8 12 67 67 VAL 43.458 45.207 44.341 3 3 6 68 68 ZIN .000 .332 .332 0 1 1 ENDMDL Model RMS deviations: 12.7476 12.7865 12.7669 267 263 530 MODEL 12 1 1 ASP 7.112 4.186 5.836 4 4 8 2 2 PRO 5.808 6.999 6.346 4 3 7 3 3 ASN 4.287 5.660 5.021 4 4 8 4 4 ALA 3.309 3.992 3.456 4 1 5 5 5 GLU 2.189 2.602 2.427 4 5 9 6 6 PHE 1.013 3.378 2.763 4 7 11 7 7 ASP .707 1.438 1.133 4 4 8 8 8 PRO 1.638 2.190 1.894 4 3 7 9 9 ASP 2.036 3.078 2.610 4 4 8 10 10 LEU 1.020 1.872 1.507 4 4 8 11 11 PRO 1.388 .969 1.226 4 3 7 12 12 GLY .355 .000 .355 4 0 4 13 13 GLY .460 .000 .460 4 0 4 14 14 GLY .235 .000 .235 4 0 4 15 15 LEU .189 .564 .421 4 4 8 16 16 HIS .215 .324 .286 4 6 10 17 17 ARG .146 .919 .738 4 7 11 18 18 CYS .125 .171 .142 4 2 6 19 19 LEU .317 .525 .434 4 4 8 20 20 ALA .388 .502 .413 4 1 5 21 21 CYS .271 .341 .296 4 2 6 22 22 ALA .150 .175 .156 4 1 5 23 23 ARG .073 2.066 1.649 4 7 11 24 24 TYR .126 .797 .655 4 8 12 25 25 PHE .136 .890 .715 4 7 11 26 26 ILE .116 .319 .240 4 4 8 27 27 ASP .106 2.065 1.462 4 4 8 28 28 SER .093 .081 .089 4 2 6 29 29 THR .089 .092 .090 4 3 7 30 30 ASN .140 .219 .184 4 4 8 31 31 LEU .151 .275 .222 4 4 8 32 32 LYS .117 .778 .585 4 5 9 33 33 THR .229 .293 .258 4 3 7 34 34 HIS .347 .282 .310 4 6 10 35 35 PHE .311 .852 .705 4 7 11 36 36 ARG .537 1.531 1.263 4 7 11 37 37 SER .366 .703 .504 4 2 6 38 38 LYS .197 2.951 2.203 4 5 9 39 39 ASP .316 1.037 .766 4 4 8 40 40 HIS .188 .190 .189 4 6 10 41 41 LYS .300 1.752 1.321 4 5 9 42 42 LYS .524 2.549 1.932 4 5 9 43 43 ARG .541 2.038 1.658 4 7 11 44 44 LEU .669 .549 .612 4 4 8 45 45 LYS 1.027 2.192 1.771 4 5 9 46 46 GLN 1.207 1.654 1.472 4 5 9 47 47 LEU 1.137 .805 .985 4 4 8 48 48 SER 2.503 1.391 2.196 4 2 6 49 49 VAL 5.739 6.954 6.289 4 3 7 50 50 GLU 8.641 9.964 9.399 4 5 9 51 51 PRO 11.497 11.236 11.386 4 3 7 52 52 TYR 14.138 16.731 15.913 4 8 12 53 53 SER 16.985 15.481 16.499 4 2 6 54 54 GLN 19.886 20.000 19.950 4 5 9 55 55 GLU 20.635 20.886 20.775 4 5 9 56 56 GLU 21.967 21.673 21.804 4 5 9 57 57 ALA 24.204 24.717 24.308 4 1 5 58 58 GLU 26.807 25.485 26.081 4 5 9 59 59 ARG 29.925 33.004 31.918 4 7 11 60 60 ALA 33.672 32.867 33.513 4 1 5 61 61 ALA 37.092 36.585 36.991 4 1 5 62 62 GLY 39.820 .000 39.820 4 0 4 63 63 MET 43.312 43.143 43.228 4 4 8 64 64 GLY 47.039 .000 47.039 4 0 4 65 65 SER 48.611 48.133 48.452 4 2 6 66 66 TYR 51.960 51.498 51.652 4 8 12 67 67 VAL 54.441 54.158 54.300 3 3 6 68 68 ZIN .000 .306 .306 0 1 1 ENDMDL Model RMS deviations: 17.2422 15.9707 16.6234 267 263 530 MODEL 13 1 1 ASP 5.084 5.030 5.057 4 4 8 2 2 PRO 3.998 3.098 3.640 4 3 7 3 3 ASN 4.562 6.656 5.706 4 4 8 4 4 ALA 3.073 3.024 3.064 4 1 5 5 5 GLU 2.966 4.587 3.949 4 5 9 6 6 PHE 1.697 1.732 1.719 4 7 11 7 7 ASP .814 1.234 1.045 4 4 8 8 8 PRO .965 1.248 1.095 4 3 7 9 9 ASP 1.004 1.621 1.348 4 4 8 10 10 LEU .595 1.006 .827 4 4 8 11 11 PRO .529 .472 .505 4 3 7 12 12 GLY .297 .000 .297 4 0 4 13 13 GLY .502 .000 .502 4 0 4 14 14 GLY .594 .000 .594 4 0 4 15 15 LEU .577 .579 .578 4 4 8 16 16 HIS .460 .430 .442 4 6 10 17 17 ARG .293 2.361 1.892 4 7 11 18 18 CYS .164 .172 .167 4 2 6 19 19 LEU .385 .427 .407 4 4 8 20 20 ALA .451 .517 .465 4 1 5 21 21 CYS .327 .360 .338 4 2 6 22 22 ALA .199 .166 .193 4 1 5 23 23 ARG .164 1.202 .964 4 7 11 24 24 TYR .142 1.003 .823 4 8 12 25 25 PHE .124 .902 .723 4 7 11 26 26 ILE .160 2.746 1.945 4 4 8 27 27 ASP .141 1.639 1.163 4 4 8 28 28 SER .150 .293 .209 4 2 6 29 29 THR .258 .188 .231 4 3 7 30 30 ASN .380 .935 .714 4 4 8 31 31 LEU .176 1.135 .812 4 4 8 32 32 LYS .351 .955 .749 4 5 9 33 33 THR .340 .343 .341 4 3 7 34 34 HIS .300 .244 .268 4 6 10 35 35 PHE .179 1.005 .809 4 7 11 36 36 ARG .187 1.358 1.089 4 7 11 37 37 SER .158 .554 .345 4 2 6 38 38 LYS .278 2.930 2.192 4 5 9 39 39 ASP .211 .950 .688 4 4 8 40 40 HIS .157 .203 .186 4 6 10 41 41 LYS .400 1.732 1.318 4 5 9 42 42 LYS .534 1.245 .994 4 5 9 43 43 ARG .361 .728 .620 4 7 11 44 44 LEU .455 .460 .457 4 4 8 45 45 LYS .697 1.431 1.163 4 5 9 46 46 GLN .810 2.359 1.839 4 5 9 47 47 LEU .780 .849 .815 4 4 8 48 48 SER 2.099 3.143 2.496 4 2 6 49 49 VAL 4.213 4.446 4.315 4 3 7 50 50 GLU 5.884 8.285 7.316 4 5 9 51 51 PRO 8.316 7.493 7.974 4 3 7 52 52 TYR 10.769 12.824 12.178 4 8 12 53 53 SER 13.998 12.933 13.653 4 2 6 54 54 GLN 17.156 19.400 18.437 4 5 9 55 55 GLU 17.623 16.320 16.911 4 5 9 56 56 GLU 19.173 17.228 18.118 4 5 9 57 57 ALA 20.150 20.250 20.170 4 1 5 58 58 GLU 23.578 25.551 24.694 4 5 9 59 59 ARG 24.822 23.453 23.960 4 7 11 60 60 ALA 26.806 27.695 26.986 4 1 5 61 61 ALA 28.063 27.117 27.876 4 1 5 62 62 GLY 30.682 .000 30.682 4 0 4 63 63 MET 33.090 33.070 33.080 4 4 8 64 64 GLY 36.401 .000 36.401 4 0 4 65 65 SER 38.158 37.192 37.839 4 2 6 66 66 TYR 40.808 43.661 42.731 4 8 12 67 67 VAL 42.931 44.824 43.888 3 3 6 68 68 ZIN .000 .334 .334 0 1 1 ENDMDL Model RMS deviations: 13.6581 13.0967 13.3825 267 263 530 MODEL 14 1 1 ASP 9.443 9.345 9.394 4 4 8 2 2 PRO 9.049 10.280 9.596 4 3 7 3 3 ASN 7.927 8.931 8.444 4 4 8 4 4 ALA 5.298 5.835 5.409 4 1 5 5 5 GLU 4.229 5.096 4.730 4 5 9 6 6 PHE 1.769 2.421 2.206 4 7 11 7 7 ASP 1.162 1.193 1.178 4 4 8 8 8 PRO .905 1.108 .997 4 3 7 9 9 ASP .757 1.327 1.081 4 4 8 10 10 LEU .506 .937 .753 4 4 8 11 11 PRO .397 .413 .404 4 3 7 12 12 GLY .265 .000 .265 4 0 4 13 13 GLY .410 .000 .410 4 0 4 14 14 GLY .196 .000 .196 4 0 4 15 15 LEU .349 .423 .387 4 4 8 16 16 HIS .223 .153 .184 4 6 10 17 17 ARG .128 .989 .793 4 7 11 18 18 CYS .103 .090 .099 4 2 6 19 19 LEU .270 .480 .389 4 4 8 20 20 ALA .214 .286 .230 4 1 5 21 21 CYS .256 .213 .243 4 2 6 22 22 ALA .185 .218 .192 4 1 5 23 23 ARG .069 1.233 .984 4 7 11 24 24 TYR .079 .763 .625 4 8 12 25 25 PHE .064 .897 .717 4 7 11 26 26 ILE .107 .984 .700 4 4 8 27 27 ASP .125 1.408 .999 4 4 8 28 28 SER .079 .168 .117 4 2 6 29 29 THR .102 .276 .197 4 3 7 30 30 ASN .130 .315 .241 4 4 8 31 31 LEU .071 .248 .182 4 4 8 32 32 LYS .120 1.165 .872 4 5 9 33 33 THR .178 .186 .182 4 3 7 34 34 HIS .209 .150 .176 4 6 10 35 35 PHE .186 .813 .658 4 7 11 36 36 ARG .262 2.303 1.844 4 7 11 37 37 SER .119 .594 .356 4 2 6 38 38 LYS .088 3.411 2.543 4 5 9 39 39 ASP .299 .780 .590 4 4 8 40 40 HIS .223 .184 .200 4 6 10 41 41 LYS .174 1.552 1.163 4 5 9 42 42 LYS .260 1.634 1.230 4 5 9 43 43 ARG .449 2.209 1.783 4 7 11 44 44 LEU .505 .428 .468 4 4 8 45 45 LYS .579 .712 .656 4 5 9 46 46 GLN .778 1.358 1.137 4 5 9 47 47 LEU .815 .798 .806 4 4 8 48 48 SER 2.132 1.809 2.030 4 2 6 49 49 VAL 4.019 4.885 4.411 4 3 7 50 50 GLU 5.031 6.397 5.830 4 5 9 51 51 PRO 7.476 7.455 7.467 4 3 7 52 52 TYR 10.215 8.480 9.095 4 8 12 53 53 SER 13.531 14.718 13.938 4 2 6 54 54 GLN 16.611 18.291 17.564 4 5 9 55 55 GLU 17.098 18.074 17.647 4 5 9 56 56 GLU 16.762 14.853 15.730 4 5 9 57 57 ALA 17.314 16.100 17.078 4 1 5 58 58 GLU 19.149 18.136 18.593 4 5 9 59 59 ARG 22.145 24.886 23.925 4 7 11 60 60 ALA 24.847 24.183 24.715 4 1 5 61 61 ALA 27.706 27.147 27.595 4 1 5 62 62 GLY 29.413 .000 29.413 4 0 4 63 63 MET 32.446 33.356 32.904 4 4 8 64 64 GLY 35.167 .000 35.167 4 0 4 65 65 SER 37.901 38.217 38.007 4 2 6 66 66 TYR 40.748 41.084 40.972 4 8 12 67 67 VAL 43.152 44.932 44.051 3 3 6 68 68 ZIN .000 .167 .167 0 1 1 ENDMDL Model RMS deviations: 13.2494 12.6066 12.9344 267 263 530 MODEL 15 1 1 ASP 9.823 10.401 10.116 4 4 8 2 2 PRO 8.230 7.872 8.078 4 3 7 3 3 ASN 7.906 9.424 8.699 4 4 8 4 4 ALA 5.889 5.868 5.885 4 1 5 5 5 GLU 4.887 6.504 5.841 4 5 9 6 6 PHE 2.881 2.952 2.927 4 7 11 7 7 ASP 1.425 1.839 1.645 4 4 8 8 8 PRO 1.615 2.056 1.817 4 3 7 9 9 ASP 1.536 2.126 1.855 4 4 8 10 10 LEU 1.150 2.707 2.079 4 4 8 11 11 PRO 1.554 1.343 1.467 4 3 7 12 12 GLY .612 .000 .612 4 0 4 13 13 GLY .916 .000 .916 4 0 4 14 14 GLY .531 .000 .531 4 0 4 15 15 LEU .544 1.209 .937 4 4 8 16 16 HIS .140 .124 .130 4 6 10 17 17 ARG .193 .685 .559 4 7 11 18 18 CYS .233 .299 .257 4 2 6 19 19 LEU .270 .345 .310 4 4 8 20 20 ALA .277 .334 .289 4 1 5 21 21 CYS .245 .294 .262 4 2 6 22 22 ALA .186 .221 .193 4 1 5 23 23 ARG .081 1.307 1.044 4 7 11 24 24 TYR .104 .982 .804 4 8 12 25 25 PHE .142 .913 .733 4 7 11 26 26 ILE .240 .412 .337 4 4 8 27 27 ASP .230 1.467 1.050 4 4 8 28 28 SER .214 .366 .274 4 2 6 29 29 THR .148 .229 .187 4 3 7 30 30 ASN .151 .293 .233 4 4 8 31 31 LEU .212 .390 .314 4 4 8 32 32 LYS .189 2.419 1.807 4 5 9 33 33 THR .181 .239 .208 4 3 7 34 34 HIS .329 .267 .293 4 6 10 35 35 PHE .337 .848 .706 4 7 11 36 36 ARG .567 2.101 1.711 4 7 11 37 37 SER .388 .561 .453 4 2 6 38 38 LYS .226 1.938 1.452 4 5 9 39 39 ASP .437 1.062 .812 4 4 8 40 40 HIS .241 .200 .218 4 6 10 41 41 LYS .382 1.237 .957 4 5 9 42 42 LYS .605 1.116 .925 4 5 9 43 43 ARG .512 3.542 2.842 4 7 11 44 44 LEU .634 .556 .596 4 4 8 45 45 LYS 1.186 2.333 1.910 4 5 9 46 46 GLN 1.685 2.410 2.119 4 5 9 47 47 LEU 1.717 .940 1.384 4 4 8 48 48 SER 2.407 3.898 2.988 4 2 6 49 49 VAL 3.301 3.748 3.499 4 3 7 50 50 GLU 6.009 7.571 6.920 4 5 9 51 51 PRO 8.973 8.150 8.630 4 3 7 52 52 TYR 11.128 12.779 12.254 4 8 12 53 53 SER 14.816 14.222 14.621 4 2 6 54 54 GLN 17.473 19.684 18.734 4 5 9 55 55 GLU 16.842 18.172 17.593 4 5 9 56 56 GLU 16.847 15.075 15.887 4 5 9 57 57 ALA 19.410 18.138 19.162 4 1 5 58 58 GLU 21.997 23.582 22.891 4 5 9 59 59 ARG 23.124 21.029 21.814 4 7 11 60 60 ALA 25.837 26.467 25.964 4 1 5 61 61 ALA 26.731 25.428 26.475 4 1 5 62 62 GLY 29.015 .000 29.015 4 0 4 63 63 MET 31.561 30.728 31.147 4 4 8 64 64 GLY 34.732 .000 34.732 4 0 4 65 65 SER 36.348 35.984 36.227 4 2 6 66 66 TYR 38.295 40.059 39.480 4 8 12 67 67 VAL 38.671 37.613 38.146 3 3 6 68 68 ZIN .000 .352 .352 0 1 1 ENDMDL Model RMS deviations: 13.0666 12.2791 12.6819 267 263 530 MODEL 16 1 1 ASP 5.283 7.378 6.417 4 4 8 2 2 PRO 5.677 6.159 5.889 4 3 7 3 3 ASN 5.662 7.006 6.369 4 4 8 4 4 ALA 4.659 5.295 4.793 4 1 5 5 5 GLU 4.361 8.043 6.663 4 5 9 6 6 PHE 1.431 2.013 1.823 4 7 11 7 7 ASP .521 1.388 1.048 4 4 8 8 8 PRO 1.235 2.041 1.630 4 3 7 9 9 ASP 1.299 2.240 1.831 4 4 8 10 10 LEU .808 2.441 1.818 4 4 8 11 11 PRO 1.436 1.138 1.317 4 3 7 12 12 GLY .441 .000 .441 4 0 4 13 13 GLY .553 .000 .553 4 0 4 14 14 GLY .281 .000 .281 4 0 4 15 15 LEU .369 .961 .728 4 4 8 16 16 HIS .200 .275 .248 4 6 10 17 17 ARG .189 .992 .800 4 7 11 18 18 CYS .093 .114 .101 4 2 6 19 19 LEU .085 .351 .255 4 4 8 20 20 ALA .068 .124 .082 4 1 5 21 21 CYS .166 .118 .152 4 2 6 22 22 ALA .104 .062 .097 4 1 5 23 23 ARG .036 1.306 1.042 4 7 11 24 24 TYR .069 .744 .609 4 8 12 25 25 PHE .057 .899 .718 4 7 11 26 26 ILE .090 .785 .559 4 4 8 27 27 ASP .136 1.503 1.067 4 4 8 28 28 SER .121 .269 .184 4 2 6 29 29 THR .200 .313 .255 4 3 7 30 30 ASN .268 .453 .372 4 4 8 31 31 LEU .263 .334 .301 4 4 8 32 32 LYS .173 2.127 1.590 4 5 9 33 33 THR .117 .098 .109 4 3 7 34 34 HIS .110 .124 .119 4 6 10 35 35 PHE .072 .828 .662 4 7 11 36 36 ARG .100 1.272 1.017 4 7 11 37 37 SER .087 .296 .185 4 2 6 38 38 LYS .115 2.604 1.942 4 5 9 39 39 ASP .158 1.085 .775 4 4 8 40 40 HIS .130 .127 .128 4 6 10 41 41 LYS .089 .949 .710 4 5 9 42 42 LYS .182 .851 .646 4 5 9 43 43 ARG .197 1.521 1.219 4 7 11 44 44 LEU .280 1.031 .755 4 4 8 45 45 LYS .547 3.027 2.285 4 5 9 46 46 GLN .868 2.228 1.759 4 5 9 47 47 LEU 1.021 1.553 1.314 4 4 8 48 48 SER 2.119 .873 1.802 4 2 6 49 49 VAL 4.724 5.062 4.872 4 3 7 50 50 GLU 7.848 10.209 9.235 4 5 9 51 51 PRO 10.537 9.179 9.978 4 3 7 52 52 TYR 12.415 16.870 15.528 4 8 12 53 53 SER 15.433 13.904 14.940 4 2 6 54 54 GLN 18.128 21.426 20.027 4 5 9 55 55 GLU 17.522 15.932 16.658 4 5 9 56 56 GLU 19.382 17.819 18.529 4 5 9 57 57 ALA 21.492 21.698 21.534 4 1 5 58 58 GLU 24.371 25.295 24.889 4 5 9 59 59 ARG 26.909 30.593 29.307 4 7 11 60 60 ALA 28.015 25.635 27.556 4 1 5 61 61 ALA 29.866 30.912 30.078 4 1 5 62 62 GLY 29.885 .000 29.885 4 0 4 63 63 MET 32.348 30.135 31.261 4 4 8 64 64 GLY 34.986 .000 34.986 4 0 4 65 65 SER 36.324 35.578 36.077 4 2 6 66 66 TYR 38.659 41.738 40.738 4 8 12 67 67 VAL 41.613 43.154 42.391 3 3 6 68 68 ZIN .000 .146 .146 0 1 1 ENDMDL Model RMS deviations: 13.6740 13.4247 13.5509 267 263 530 MODEL 17 1 1 ASP 6.955 7.825 7.403 4 4 8 2 2 PRO 5.715 5.964 5.823 4 3 7 3 3 ASN 4.982 4.720 4.853 4 4 8 4 4 ALA 3.008 3.568 3.128 4 1 5 5 5 GLU 1.834 1.587 1.701 4 5 9 6 6 PHE .828 2.075 1.729 4 7 11 7 7 ASP .622 1.404 1.086 4 4 8 8 8 PRO .564 .793 .672 4 3 7 9 9 ASP .966 1.926 1.524 4 4 8 10 10 LEU .632 1.125 .912 4 4 8 11 11 PRO .457 .441 .450 4 3 7 12 12 GLY .310 .000 .310 4 0 4 13 13 GLY .426 .000 .426 4 0 4 14 14 GLY .205 .000 .205 4 0 4 15 15 LEU .290 .511 .415 4 4 8 16 16 HIS .116 .115 .115 4 6 10 17 17 ARG .227 1.565 1.256 4 7 11 18 18 CYS .195 .300 .235 4 2 6 19 19 LEU .222 .253 .238 4 4 8 20 20 ALA .294 .289 .293 4 1 5 21 21 CYS .252 .234 .247 4 2 6 22 22 ALA .270 .279 .272 4 1 5 23 23 ARG .293 1.307 1.057 4 7 11 24 24 TYR .241 .796 .665 4 8 12 25 25 PHE .175 .916 .739 4 7 11 26 26 ILE .298 1.021 .752 4 4 8 27 27 ASP .315 1.185 .867 4 4 8 28 28 SER .249 .354 .288 4 2 6 29 29 THR .161 .231 .194 4 3 7 30 30 ASN .168 .345 .272 4 4 8 31 31 LEU .144 .463 .343 4 4 8 32 32 LYS .096 2.096 1.564 4 5 9 33 33 THR .156 .178 .166 4 3 7 34 34 HIS .266 .165 .211 4 6 10 35 35 PHE .307 .819 .679 4 7 11 36 36 ARG .546 2.469 1.997 4 7 11 37 37 SER .386 .594 .466 4 2 6 38 38 LYS .239 1.796 1.348 4 5 9 39 39 ASP .543 1.188 .923 4 4 8 40 40 HIS .286 .313 .302 4 6 10 41 41 LYS .352 .940 .739 4 5 9 42 42 LYS .613 1.161 .957 4 5 9 43 43 ARG .758 2.711 2.211 4 7 11 44 44 LEU .880 .491 .713 4 4 8 45 45 LYS 1.341 1.785 1.603 4 5 9 46 46 GLN 1.558 1.799 1.696 4 5 9 47 47 LEU 1.453 1.010 1.251 4 4 8 48 48 SER 1.908 4.084 2.826 4 2 6 49 49 VAL 3.494 3.653 3.563 4 3 7 50 50 GLU 6.541 9.388 8.245 4 5 9 51 51 PRO 8.919 8.006 8.540 4 3 7 52 52 TYR 12.308 13.675 13.235 4 8 12 53 53 SER 15.989 15.355 15.780 4 2 6 54 54 GLN 19.406 21.768 20.751 4 5 9 55 55 GLU 19.701 18.023 18.787 4 5 9 56 56 GLU 21.580 18.884 20.127 4 5 9 57 57 ALA 22.614 22.915 22.675 4 1 5 58 58 GLU 26.701 27.446 27.117 4 5 9 59 59 ARG 29.930 31.131 30.700 4 7 11 60 60 ALA 34.036 32.898 33.811 4 1 5 61 61 ALA 37.166 36.756 37.084 4 1 5 62 62 GLY 39.413 .000 39.413 4 0 4 63 63 MET 43.348 44.044 43.697 4 4 8 64 64 GLY 46.597 .000 46.597 4 0 4 65 65 SER 49.813 48.864 49.499 4 2 6 66 66 TYR 53.706 55.886 55.169 4 8 12 67 67 VAL 56.910 59.268 58.101 3 3 6 68 68 ZIN .000 .276 .276 0 1 1 ENDMDL Model RMS deviations: 17.2949 16.4062 16.8598 267 263 530 MODEL 18 1 1 ASP 4.316 6.111 5.290 4 4 8 2 2 PRO 3.126 2.227 2.777 4 3 7 3 3 ASN 4.063 5.886 5.057 4 4 8 4 4 ALA 3.237 3.007 3.193 4 1 5 5 5 GLU 3.598 5.038 4.456 4 5 9 6 6 PHE 2.508 2.130 2.275 4 7 11 7 7 ASP 1.204 1.552 1.389 4 4 8 8 8 PRO 1.438 1.757 1.583 4 3 7 9 9 ASP 1.289 1.253 1.271 4 4 8 10 10 LEU .567 .770 .676 4 4 8 11 11 PRO .549 .274 .452 4 3 7 12 12 GLY .459 .000 .459 4 0 4 13 13 GLY .530 .000 .530 4 0 4 14 14 GLY .693 .000 .693 4 0 4 15 15 LEU 1.537 1.993 1.780 4 4 8 16 16 HIS .428 .592 .532 4 6 10 17 17 ARG .113 3.212 2.563 4 7 11 18 18 CYS .081 .187 .127 4 2 6 19 19 LEU .179 1.641 1.168 4 4 8 20 20 ALA .325 .216 .306 4 1 5 21 21 CYS .364 .303 .345 4 2 6 22 22 ALA .181 .217 .188 4 1 5 23 23 ARG .365 1.491 1.210 4 7 11 24 24 TYR .253 1.098 .909 4 8 12 25 25 PHE .223 .911 .739 4 7 11 26 26 ILE .312 .593 .474 4 4 8 27 27 ASP .217 1.114 .803 4 4 8 28 28 SER .109 .249 .169 4 2 6 29 29 THR .113 .312 .221 4 3 7 30 30 ASN .122 .380 .282 4 4 8 31 31 LEU .128 .218 .179 4 4 8 32 32 LYS .121 1.238 .926 4 5 9 33 33 THR .134 .204 .168 4 3 7 34 34 HIS .242 .286 .269 4 6 10 35 35 PHE .211 1.007 .814 4 7 11 36 36 ARG .450 .943 .800 4 7 11 37 37 SER .331 .860 .565 4 2 6 38 38 LYS .210 1.947 1.458 4 5 9 39 39 ASP .298 .964 .713 4 4 8 40 40 HIS .246 .204 .222 4 6 10 41 41 LYS .237 1.291 .975 4 5 9 42 42 LYS .460 1.643 1.263 4 5 9 43 43 ARG .527 2.861 2.304 4 7 11 44 44 LEU .531 .503 .517 4 4 8 45 45 LYS .646 2.003 1.553 4 5 9 46 46 GLN .663 1.733 1.365 4 5 9 47 47 LEU 1.129 .758 .962 4 4 8 48 48 SER 2.043 2.528 2.216 4 2 6 49 49 VAL 3.225 4.945 4.052 4 3 7 50 50 GLU 4.446 7.947 6.623 4 5 9 51 51 PRO 6.458 6.474 6.465 4 3 7 52 52 TYR 9.761 11.179 10.727 4 8 12 53 53 SER 13.374 13.787 13.513 4 2 6 54 54 GLN 16.713 18.105 17.500 4 5 9 55 55 GLU 16.972 19.662 18.515 4 5 9 56 56 GLU 16.816 14.997 15.831 4 5 9 57 57 ALA 18.901 19.857 19.096 4 1 5 58 58 GLU 19.584 16.152 17.759 4 5 9 59 59 ARG 22.226 24.590 23.758 4 7 11 60 60 ALA 25.602 26.107 25.704 4 1 5 61 61 ALA 28.201 26.641 27.896 4 1 5 62 62 GLY 32.001 .000 32.001 4 0 4 63 63 MET 34.228 37.152 35.720 4 4 8 64 64 GLY 35.646 .000 35.646 4 0 4 65 65 SER 37.081 38.329 37.502 4 2 6 66 66 TYR 39.158 41.981 41.062 4 8 12 67 67 VAL 38.529 40.234 39.391 3 3 6 68 68 ZIN .000 .366 .366 0 1 1 ENDMDL Model RMS deviations: 13.1041 12.6586 12.8850 267 263 530 MODEL 19 1 1 ASP 3.449 5.198 4.411 4 4 8 2 2 PRO 4.950 5.728 5.298 4 3 7 3 3 ASN 5.458 6.447 5.973 4 4 8 4 4 ALA 3.643 4.630 3.860 4 1 5 5 5 GLU 2.350 3.985 3.358 4 5 9 6 6 PHE .921 1.412 1.256 4 7 11 7 7 ASP 1.101 2.124 1.692 4 4 8 8 8 PRO 1.310 1.403 1.350 4 3 7 9 9 ASP 1.536 2.222 1.910 4 4 8 10 10 LEU 1.136 2.010 1.633 4 4 8 11 11 PRO .925 .861 .898 4 3 7 12 12 GLY .422 .000 .422 4 0 4 13 13 GLY .294 .000 .294 4 0 4 14 14 GLY .189 .000 .189 4 0 4 15 15 LEU .342 .653 .521 4 4 8 16 16 HIS .092 .444 .349 4 6 10 17 17 ARG .187 1.360 1.091 4 7 11 18 18 CYS .186 .201 .191 4 2 6 19 19 LEU .187 1.668 1.187 4 4 8 20 20 ALA .133 .152 .137 4 1 5 21 21 CYS .187 .177 .184 4 2 6 22 22 ALA .166 .188 .171 4 1 5 23 23 ARG .175 3.335 2.663 4 7 11 24 24 TYR .150 .760 .627 4 8 12 25 25 PHE .203 .887 .718 4 7 11 26 26 ILE .315 .477 .404 4 4 8 27 27 ASP .264 1.158 .840 4 4 8 28 28 SER .247 .334 .279 4 2 6 29 29 THR .158 .201 .178 4 3 7 30 30 ASN .160 .208 .186 4 4 8 31 31 LEU .238 1.154 .833 4 4 8 32 32 LYS .281 .939 .724 4 5 9 33 33 THR .167 .236 .199 4 3 7 34 34 HIS .264 .152 .204 4 6 10 35 35 PHE .392 1.048 .869 4 7 11 36 36 ARG .709 1.985 1.640 4 7 11 37 37 SER .448 .456 .450 4 2 6 38 38 LYS .189 2.631 1.965 4 5 9 39 39 ASP .301 1.096 .804 4 4 8 40 40 HIS .194 .120 .154 4 6 10 41 41 LYS .384 1.233 .954 4 5 9 42 42 LYS .584 1.718 1.339 4 5 9 43 43 ARG .551 1.771 1.451 4 7 11 44 44 LEU .680 1.136 .936 4 4 8 45 45 LYS 1.373 2.065 1.791 4 5 9 46 46 GLN 1.614 2.077 1.885 4 5 9 47 47 LEU 1.515 1.738 1.630 4 4 8 48 48 SER 2.235 2.414 2.296 4 2 6 49 49 VAL 4.429 6.090 5.206 4 3 7 50 50 GLU 5.297 5.028 5.149 4 5 9 51 51 PRO 8.181 7.870 8.049 4 3 7 52 52 TYR 11.524 14.780 13.780 4 8 12 53 53 SER 14.797 12.966 14.213 4 2 6 54 54 GLN 17.869 20.990 19.664 4 5 9 55 55 GLU 20.836 21.201 21.039 4 5 9 56 56 GLU 21.296 18.329 19.703 4 5 9 57 57 ALA 21.379 20.260 21.160 4 1 5 58 58 GLU 24.013 25.078 24.611 4 5 9 59 59 ARG 23.869 22.471 22.989 4 7 11 60 60 ALA 25.860 27.791 26.258 4 1 5 61 61 ALA 27.578 28.340 27.732 4 1 5 62 62 GLY 30.141 .000 30.141 4 0 4 63 63 MET 33.471 35.448 34.474 4 4 8 64 64 GLY 36.326 .000 36.326 4 0 4 65 65 SER 37.859 37.075 37.599 4 2 6 66 66 TYR 40.555 40.836 40.743 4 8 12 67 67 VAL 43.150 45.013 44.091 3 3 6 68 68 ZIN .000 .185 .185 0 1 1 ENDMDL Model RMS deviations: 13.7595 13.1343 13.4529 267 263 530 MODEL 20 1 1 ASP 4.895 5.908 5.425 4 4 8 2 2 PRO 2.199 2.532 2.348 4 3 7 3 3 ASN 2.131 3.358 2.813 4 4 8 4 4 ALA 1.341 .812 1.253 4 1 5 5 5 GLU 2.499 4.411 3.686 4 5 9 6 6 PHE 2.026 1.223 1.564 4 7 11 7 7 ASP 1.563 1.959 1.772 4 4 8 8 8 PRO 1.569 1.992 1.763 4 3 7 9 9 ASP 1.551 2.102 1.847 4 4 8 10 10 LEU .889 1.154 1.030 4 4 8 11 11 PRO .619 .504 .573 4 3 7 12 12 GLY .274 .000 .274 4 0 4 13 13 GLY .969 .000 .969 4 0 4 14 14 GLY 1.242 .000 1.242 4 0 4 15 15 LEU 2.170 2.005 2.089 4 4 8 16 16 HIS .211 .247 .233 4 6 10 17 17 ARG .108 1.664 1.329 4 7 11 18 18 CYS .069 .068 .069 4 2 6 19 19 LEU .085 .303 .223 4 4 8 20 20 ALA .048 .061 .051 4 1 5 21 21 CYS .054 .035 .048 4 2 6 22 22 ALA .109 .093 .106 4 1 5 23 23 ARG .225 .994 .804 4 7 11 24 24 TYR .268 .997 .829 4 8 12 25 25 PHE .205 .897 .726 4 7 11 26 26 ILE .220 .258 .240 4 4 8 27 27 ASP .156 1.342 .956 4 4 8 28 28 SER .161 .258 .199 4 2 6 29 29 THR .125 .165 .144 4 3 7 30 30 ASN .066 .191 .143 4 4 8 31 31 LEU .156 .305 .242 4 4 8 32 32 LYS .203 1.053 .796 4 5 9 33 33 THR .144 .199 .170 4 3 7 34 34 HIS .069 .056 .062 4 6 10 35 35 PHE .081 .822 .657 4 7 11 36 36 ARG .170 1.289 1.033 4 7 11 37 37 SER .128 .374 .240 4 2 6 38 38 LYS .132 1.722 1.287 4 5 9 39 39 ASP .140 .998 .713 4 4 8 40 40 HIS .072 .071 .072 4 6 10 41 41 LYS .031 1.409 1.050 4 5 9 42 42 LYS .136 1.212 .908 4 5 9 43 43 ARG .140 1.272 1.018 4 7 11 44 44 LEU .139 .229 .189 4 4 8 45 45 LYS .290 2.373 1.779 4 5 9 46 46 GLN .494 2.033 1.551 4 5 9 47 47 LEU .721 2.202 1.639 4 4 8 48 48 SER 1.147 3.104 2.022 4 2 6 49 49 VAL 3.241 4.846 4.008 4 3 7 50 50 GLU 5.067 7.235 6.363 4 5 9 51 51 PRO 6.321 4.748 5.700 4 3 7 52 52 TYR 8.452 10.403 9.796 4 8 12 53 53 SER 11.383 10.686 11.155 4 2 6 54 54 GLN 13.683 14.770 14.297 4 5 9 55 55 GLU 13.998 16.508 15.443 4 5 9 56 56 GLU 13.298 12.196 12.697 4 5 9 57 57 ALA 14.532 15.997 14.836 4 1 5 58 58 GLU 15.222 15.027 15.114 4 5 9 59 59 ARG 17.744 17.295 17.460 4 7 11 60 60 ALA 20.225 20.780 20.337 4 1 5 61 61 ALA 20.955 19.446 20.662 4 1 5 62 62 GLY 23.875 .000 23.875 4 0 4 63 63 MET 25.793 26.296 26.046 4 4 8 64 64 GLY 28.670 .000 28.670 4 0 4 65 65 SER 31.386 30.109 30.966 4 2 6 66 66 TYR 34.525 36.011 35.523 4 8 12 67 67 VAL 37.336 37.843 37.590 3 3 6 68 68 ZIN .000 .050 .050 0 1 1 ENDMDL Model RMS deviations: 10.8008 10.4673 10.6366 267 263 530 ALL MODELS 1 1 ASP 7.529 7.480 7.505 80 80 160 2 2 PRO 6.265 7.109 6.640 80 60 140 3 3 ASN 5.361 6.218 5.805 80 80 160 4 4 ALA 4.104 4.558 4.199 80 20 100 5 5 GLU 3.486 5.102 4.457 80 100 180 6 6 PHE 1.933 2.587 2.370 80 140 220 7 7 ASP 1.222 1.846 1.566 80 80 160 8 8 PRO 1.346 1.745 1.530 80 60 140 9 9 ASP 1.430 2.156 1.829 80 80 160 10 10 LEU .881 1.654 1.325 80 80 160 11 11 PRO .844 .731 .797 80 60 140 12 12 GLY .350 .000 .350 80 0 80 13 13 GLY .516 .000 .516 80 0 80 14 14 GLY .438 .000 .438 80 0 80 15 15 LEU .680 .850 .770 80 80 160 16 16 HIS .208 .276 .251 80 120 200 17 17 ARG .180 1.357 1.088 80 140 220 18 18 CYS .180 .232 .199 80 40 120 19 19 LEU .255 .632 .482 80 80 160 20 20 ALA .283 .331 .293 80 20 100 21 21 CYS .246 .263 .252 80 40 120 22 22 ALA .183 .209 .189 80 20 100 23 23 ARG .188 2.015 1.612 80 140 220 24 24 TYR .187 .974 .802 80 160 240 25 25 PHE .171 .916 .738 80 140 220 26 26 ILE .246 .820 .606 80 80 160 27 27 ASP .211 1.578 1.126 80 80 160 28 28 SER .185 .282 .222 80 40 120 29 29 THR .168 .259 .212 80 60 140 30 30 ASN .195 .368 .295 80 80 160 31 31 LEU .182 .572 .424 80 80 160 32 32 LYS .187 1.825 1.366 80 100 180 33 33 THR .202 .262 .230 80 60 140 34 34 HIS .278 .240 .256 80 120 200 35 35 PHE .269 .925 .756 80 140 220 36 36 ARG .474 2.001 1.622 80 140 220 37 37 SER .333 .776 .524 80 40 120 38 38 LYS .223 2.304 1.723 80 100 180 39 39 ASP .339 1.223 .897 80 80 160 40 40 HIS .214 .180 .194 80 120 200 41 41 LYS .297 1.348 1.024 80 100 180 42 42 LYS .476 1.413 1.100 80 100 180 43 43 ARG .534 2.175 1.765 80 140 220 44 44 LEU .651 .637 .644 80 80 160 45 45 LYS 1.039 2.007 1.649 80 100 180 46 46 GLN 1.329 1.922 1.685 80 100 180 47 47 LEU 1.423 1.478 1.451 80 80 160 48 48 SER 2.309 2.581 2.403 80 40 120 49 49 VAL 4.479 5.580 4.981 80 60 140 50 50 GLU 6.118 7.827 7.118 80 100 180 51 51 PRO 8.084 7.745 7.941 80 60 140 52 52 TYR 10.486 12.017 11.529 80 160 240 53 53 SER 13.365 12.991 13.242 80 40 120 54 54 GLN 16.031 18.117 17.221 80 100 180 55 55 GLU 16.691 17.200 16.976 80 100 180 56 56 GLU 17.098 16.052 16.525 80 100 180 57 57 ALA 18.217 17.980 18.170 80 20 100 58 58 GLU 20.315 20.849 20.614 80 100 180 59 59 ARG 22.122 22.953 22.655 80 140 220 60 60 ALA 24.679 24.596 24.662 80 20 100 61 61 ALA 26.752 26.358 26.673 80 20 100 62 62 GLY 28.914 .000 28.914 80 0 80 63 63 MET 31.457 31.969 31.714 80 80 160 64 64 GLY 34.282 .000 34.282 80 0 80 65 65 SER 36.541 36.534 36.539 80 40 120 66 66 TYR 39.155 40.389 39.982 80 160 240 67 67 VAL 41.215 42.360 41.792 60 60 120 68 68 ZIN .000 .288 .288 0 20 20 ENDMDL Overall RMS deviation: 12.9066 12.3653 12.6409 5340 5260 10600