MODEL 1 1 1 ASP 11.549 10.137 10.866 4 4 8 2 2 PRO 9.440 8.407 9.011 4 3 7 3 3 ASN 8.542 9.465 9.015 4 4 8 4 4 ALA 6.091 7.221 6.333 4 1 5 5 5 GLU 3.022 2.418 2.703 4 5 9 6 6 PHE 2.258 2.509 2.421 4 7 11 7 7 ASP 1.100 1.330 1.220 4 4 8 8 8 PRO .925 1.242 1.072 4 3 7 9 9 ASP .568 .900 .752 4 4 8 10 10 LEU .361 .985 .742 4 4 8 11 11 PRO 1.229 .647 1.021 4 3 7 12 12 GLY .873 .000 .873 4 0 4 13 13 GLY .735 .000 .735 4 0 4 14 14 GLY .521 .000 .521 4 0 4 15 15 LEU .197 2.359 1.674 4 4 8 16 16 HIS .256 .341 .310 4 6 10 17 17 ARG .280 .913 .748 4 7 11 18 18 CYS .188 .182 .186 4 2 6 19 19 LEU .338 .759 .587 4 4 8 20 20 ALA .539 .723 .581 4 1 5 21 21 CYS .336 .261 .313 4 2 6 22 22 ALA .264 .249 .261 4 1 5 23 23 ARG .260 1.258 1.016 4 7 11 24 24 TYR .380 1.274 1.063 4 8 12 25 25 PHE .399 1.020 .848 4 7 11 26 26 ILE .313 1.344 .976 4 4 8 27 27 ASP .254 1.205 .871 4 4 8 28 28 SER .347 .537 .420 4 2 6 29 29 THR .456 .533 .490 4 3 7 30 30 ASN .226 .728 .539 4 4 8 31 31 LEU .267 .210 .240 4 4 8 32 32 LYS .405 3.013 2.262 4 5 9 33 33 THR .364 .446 .401 4 3 7 34 34 HIS .480 .292 .378 4 6 10 35 35 PHE .597 .894 .799 4 7 11 36 36 ARG .704 1.810 1.505 4 7 11 37 37 SER .521 1.209 .818 4 2 6 38 38 LYS .279 1.005 .772 4 5 9 39 39 ASP .375 1.037 .780 4 4 8 40 40 HIS .218 .281 .258 4 6 10 41 41 LYS .526 .756 .664 4 5 9 42 42 LYS .782 1.531 1.255 4 5 9 43 43 ARG .982 2.957 2.432 4 7 11 44 44 LEU 1.345 1.302 1.324 4 4 8 45 45 LYS 1.788 3.255 2.703 4 5 9 46 46 GLN 2.568 2.034 2.286 4 5 9 47 47 LEU 3.224 2.322 2.809 4 4 8 48 48 SER 3.452 3.471 3.459 4 2 6 49 49 VAL 4.207 2.849 3.687 4 3 7 50 50 GLU 7.263 9.436 8.538 4 5 9 51 51 PRO 9.304 7.646 8.632 4 3 7 52 52 TYR 12.205 15.960 14.814 4 8 12 53 53 SER 14.830 13.851 14.511 4 2 6 54 54 GLN 17.958 19.836 19.024 4 5 9 55 55 GLU 18.368 19.041 18.745 4 5 9 56 56 GLU 18.632 14.878 16.652 4 5 9 57 57 ALA 20.391 20.854 20.484 4 1 5 58 58 GLU 22.951 21.155 21.972 4 5 9 59 59 ARG 25.786 22.675 23.853 4 7 11 60 60 ALA 29.358 28.723 29.232 4 1 5 61 61 ALA 30.668 31.793 30.896 4 1 5 62 62 GLY 31.772 .000 31.772 4 0 4 63 63 MET 35.305 35.372 35.339 4 4 8 64 64 GLY 36.951 .000 36.951 4 0 4 65 65 SER 39.854 39.095 39.603 4 2 6 66 66 TYR 42.078 44.980 44.034 4 8 12 67 67 VAL 44.973 44.790 44.882 3 3 6 68 68 ZIN .000 .246 .246 0 1 1 ENDMDL Model RMS deviations: 14.3951 13.4846 13.9507 267 263 530 MODEL 2 1 1 ASP 13.879 16.266 15.120 4 4 8 2 2 PRO 11.039 11.129 11.078 4 3 7 3 3 ASN 8.919 9.036 8.978 4 4 8 4 4 ALA 6.922 8.789 7.333 4 1 5 5 5 GLU 3.376 3.137 3.246 4 5 9 6 6 PHE 2.882 2.389 2.579 4 7 11 7 7 ASP 2.587 3.214 2.918 4 4 8 8 8 PRO 2.970 3.589 3.250 4 3 7 9 9 ASP 2.812 3.397 3.118 4 4 8 10 10 LEU 1.674 1.808 1.742 4 4 8 11 11 PRO 1.269 1.674 1.456 4 3 7 12 12 GLY .445 .000 .445 4 0 4 13 13 GLY .953 .000 .953 4 0 4 14 14 GLY 1.122 .000 1.122 4 0 4 15 15 LEU .935 1.077 1.009 4 4 8 16 16 HIS .387 .569 .504 4 6 10 17 17 ARG .190 .527 .436 4 7 11 18 18 CYS .200 .170 .190 4 2 6 19 19 LEU .407 .916 .709 4 4 8 20 20 ALA .318 .307 .316 4 1 5 21 21 CYS .271 .190 .247 4 2 6 22 22 ALA .244 .425 .290 4 1 5 23 23 ARG .163 2.714 2.167 4 7 11 24 24 TYR .391 1.024 .866 4 8 12 25 25 PHE .291 1.005 .821 4 7 11 26 26 ILE .316 1.086 .800 4 4 8 27 27 ASP .268 2.515 1.789 4 4 8 28 28 SER .171 .979 .582 4 2 6 29 29 THR .116 .166 .139 4 3 7 30 30 ASN .091 .493 .355 4 4 8 31 31 LEU .067 .076 .072 4 4 8 32 32 LYS .132 .889 .668 4 5 9 33 33 THR .210 .168 .193 4 3 7 34 34 HIS .160 .149 .154 4 6 10 35 35 PHE .179 .823 .665 4 7 11 36 36 ARG .278 2.547 2.039 4 7 11 37 37 SER .293 1.235 .752 4 2 6 38 38 LYS .695 2.130 1.654 4 5 9 39 39 ASP .480 1.056 .820 4 4 8 40 40 HIS .195 .119 .154 4 6 10 41 41 LYS .319 .466 .407 4 5 9 42 42 LYS .196 2.070 1.548 4 5 9 43 43 ARG .609 2.012 1.647 4 7 11 44 44 LEU .913 1.286 1.115 4 4 8 45 45 LYS .901 .851 .873 4 5 9 46 46 GLN 1.408 2.018 1.773 4 5 9 47 47 LEU 2.025 1.479 1.773 4 4 8 48 48 SER 3.552 2.888 3.346 4 2 6 49 49 VAL 5.196 5.796 5.461 4 3 7 50 50 GLU 5.957 4.698 5.295 4 5 9 51 51 PRO 6.444 4.444 5.674 4 3 7 52 52 TYR 9.187 10.314 9.952 4 8 12 53 53 SER 11.639 11.042 11.443 4 2 6 54 54 GLN 14.088 15.821 15.076 4 5 9 55 55 GLU 16.549 17.300 16.970 4 5 9 56 56 GLU 17.003 16.306 16.619 4 5 9 57 57 ALA 17.275 16.674 17.157 4 1 5 58 58 GLU 20.035 19.332 19.647 4 5 9 59 59 ARG 23.032 24.489 23.969 4 7 11 60 60 ALA 24.384 23.414 24.193 4 1 5 61 61 ALA 22.948 24.219 23.208 4 1 5 62 62 GLY 22.470 .000 22.470 4 0 4 63 63 MET 25.561 26.147 25.856 4 4 8 64 64 GLY 28.607 .000 28.607 4 0 4 65 65 SER 29.878 31.113 30.296 4 2 6 66 66 TYR 31.072 29.599 30.098 4 8 12 67 67 VAL 32.146 33.287 32.722 3 3 6 68 68 ZIN .000 .166 .166 0 1 1 ENDMDL Model RMS deviations: 11.3259 10.7336 11.0360 267 263 530 MODEL 3 1 1 ASP 3.773 6.094 5.068 4 4 8 2 2 PRO 4.461 5.797 5.077 4 3 7 3 3 ASN 4.069 5.948 5.096 4 4 8 4 4 ALA 2.550 3.334 2.725 4 1 5 5 5 GLU 1.886 3.612 2.971 4 5 9 6 6 PHE 1.207 1.778 1.594 4 7 11 7 7 ASP .523 1.395 1.053 4 4 8 8 8 PRO 1.310 1.045 1.204 4 3 7 9 9 ASP 1.509 2.318 1.956 4 4 8 10 10 LEU .891 1.296 1.112 4 4 8 11 11 PRO .910 .861 .889 4 3 7 12 12 GLY .338 .000 .338 4 0 4 13 13 GLY .435 .000 .435 4 0 4 14 14 GLY .537 .000 .537 4 0 4 15 15 LEU .555 .658 .609 4 4 8 16 16 HIS .295 .810 .655 4 6 10 17 17 ARG .324 .588 .508 4 7 11 18 18 CYS .224 .192 .214 4 2 6 19 19 LEU .241 1.825 1.302 4 4 8 20 20 ALA .272 .384 .298 4 1 5 21 21 CYS .341 .329 .337 4 2 6 22 22 ALA .470 .678 .518 4 1 5 23 23 ARG .247 3.611 2.885 4 7 11 24 24 TYR .365 1.226 1.023 4 8 12 25 25 PHE .329 .817 .681 4 7 11 26 26 ILE .468 1.219 .923 4 4 8 27 27 ASP .392 2.649 1.894 4 4 8 28 28 SER .445 .748 .564 4 2 6 29 29 THR .452 .795 .622 4 3 7 30 30 ASN .211 .417 .330 4 4 8 31 31 LEU .239 .246 .242 4 4 8 32 32 LYS .503 1.037 .842 4 5 9 33 33 THR .505 .361 .449 4 3 7 34 34 HIS .540 .390 .456 4 6 10 35 35 PHE .687 .911 .837 4 7 11 36 36 ARG .706 1.178 1.032 4 7 11 37 37 SER .535 1.379 .908 4 2 6 38 38 LYS .413 1.915 1.453 4 5 9 39 39 ASP .451 1.210 .913 4 4 8 40 40 HIS .275 .401 .356 4 6 10 41 41 LYS .639 .779 .720 4 5 9 42 42 LYS .876 1.111 1.014 4 5 9 43 43 ARG .603 1.568 1.303 4 7 11 44 44 LEU 1.094 1.167 1.131 4 4 8 45 45 LYS 1.541 3.445 2.766 4 5 9 46 46 GLN 1.300 2.194 1.850 4 5 9 47 47 LEU 1.485 1.559 1.522 4 4 8 48 48 SER 2.291 2.063 2.218 4 2 6 49 49 VAL 3.137 3.445 3.273 4 3 7 50 50 GLU 4.069 6.181 5.346 4 5 9 51 51 PRO 4.675 4.187 4.472 4 3 7 52 52 TYR 7.176 8.916 8.376 4 8 12 53 53 SER 8.759 8.247 8.592 4 2 6 54 54 GLN 11.027 13.825 12.658 4 5 9 55 55 GLU 12.886 12.390 12.613 4 5 9 56 56 GLU 13.428 9.961 11.630 4 5 9 57 57 ALA 15.295 14.351 15.111 4 1 5 58 58 GLU 17.603 16.394 16.942 4 5 9 59 59 ARG 18.895 22.019 20.937 4 7 11 60 60 ALA 20.453 19.504 20.266 4 1 5 61 61 ALA 22.351 22.826 22.447 4 1 5 62 62 GLY 22.889 .000 22.889 4 0 4 63 63 MET 25.297 26.722 26.019 4 4 8 64 64 GLY 25.848 .000 25.848 4 0 4 65 65 SER 27.114 25.084 26.455 4 2 6 66 66 TYR 29.088 29.860 29.605 4 8 12 67 67 VAL 30.439 29.453 29.950 3 3 6 68 68 ZIN .000 .318 .318 0 1 1 ENDMDL Model RMS deviations: 9.9879 9.5227 9.7598 267 263 530 MODEL 4 1 1 ASP 6.137 6.837 6.497 4 4 8 2 2 PRO 7.547 8.820 8.117 4 3 7 3 3 ASN 7.177 9.282 8.296 4 4 8 4 4 ALA 4.011 4.499 4.113 4 1 5 5 5 GLU 2.593 1.946 2.257 4 5 9 6 6 PHE 1.907 2.040 1.992 4 7 11 7 7 ASP .919 1.006 .964 4 4 8 8 8 PRO .893 1.060 .968 4 3 7 9 9 ASP .529 .925 .754 4 4 8 10 10 LEU .375 .653 .533 4 4 8 11 11 PRO 1.443 .699 1.183 4 3 7 12 12 GLY .515 .000 .515 4 0 4 13 13 GLY .501 .000 .501 4 0 4 14 14 GLY .666 .000 .666 4 0 4 15 15 LEU .522 .583 .553 4 4 8 16 16 HIS .184 .150 .164 4 6 10 17 17 ARG .325 .716 .604 4 7 11 18 18 CYS .114 .204 .150 4 2 6 19 19 LEU .161 .742 .537 4 4 8 20 20 ALA .219 .281 .233 4 1 5 21 21 CYS .157 .196 .171 4 2 6 22 22 ALA .135 .117 .132 4 1 5 23 23 ARG .136 3.424 2.733 4 7 11 24 24 TYR .198 .657 .548 4 8 12 25 25 PHE .389 .827 .700 4 7 11 26 26 ILE .617 1.254 .988 4 4 8 27 27 ASP .339 1.159 .854 4 4 8 28 28 SER .228 1.297 .772 4 2 6 29 29 THR .136 .167 .150 4 3 7 30 30 ASN .216 .653 .486 4 4 8 31 31 LEU .135 .132 .133 4 4 8 32 32 LYS .193 .719 .551 4 5 9 33 33 THR .230 .216 .224 4 3 7 34 34 HIS .213 .213 .213 4 6 10 35 35 PHE .265 .827 .679 4 7 11 36 36 ARG .401 1.226 1.007 4 7 11 37 37 SER .297 1.502 .900 4 2 6 38 38 LYS .158 1.963 1.467 4 5 9 39 39 ASP .310 1.203 .878 4 4 8 40 40 HIS .125 .160 .147 4 6 10 41 41 LYS .263 1.272 .964 4 5 9 42 42 LYS .459 .598 .541 4 5 9 43 43 ARG .570 2.782 2.245 4 7 11 44 44 LEU .689 .835 .765 4 4 8 45 45 LYS 1.076 3.241 2.520 4 5 9 46 46 GLN 1.359 3.342 2.651 4 5 9 47 47 LEU 1.437 1.354 1.396 4 4 8 48 48 SER 1.514 1.804 1.617 4 2 6 49 49 VAL 1.987 2.884 2.413 4 3 7 50 50 GLU 2.930 5.557 4.580 4 5 9 51 51 PRO 2.878 2.101 2.574 4 3 7 52 52 TYR 5.137 6.756 6.263 4 8 12 53 53 SER 7.823 7.406 7.687 4 2 6 54 54 GLN 10.118 13.435 12.074 4 5 9 55 55 GLU 9.638 8.077 8.805 4 5 9 56 56 GLU 10.977 11.530 11.288 4 5 9 57 57 ALA 12.229 12.471 12.278 4 1 5 58 58 GLU 14.670 15.752 15.281 4 5 9 59 59 ARG 16.993 15.498 16.058 4 7 11 60 60 ALA 19.515 20.937 19.808 4 1 5 61 61 ALA 20.470 20.648 20.506 4 1 5 62 62 GLY 22.747 .000 22.747 4 0 4 63 63 MET 25.258 27.235 26.265 4 4 8 64 64 GLY 27.828 .000 27.828 4 0 4 65 65 SER 30.109 30.796 30.340 4 2 6 66 66 TYR 32.106 33.852 33.280 4 8 12 67 67 VAL 33.808 35.417 34.622 3 3 6 68 68 ZIN .000 .193 .193 0 1 1 ENDMDL Model RMS deviations: 10.0858 9.8461 9.9675 267 263 530 MODEL 5 1 1 ASP 7.457 7.032 7.248 4 4 8 2 2 PRO 4.685 5.018 4.830 4 3 7 3 3 ASN 3.645 4.167 3.915 4 4 8 4 4 ALA 3.170 4.236 3.410 4 1 5 5 5 GLU 2.087 3.548 2.988 4 5 9 6 6 PHE 1.203 1.809 1.615 4 7 11 7 7 ASP .650 1.489 1.149 4 4 8 8 8 PRO 1.443 1.249 1.363 4 3 7 9 9 ASP 1.650 2.398 2.058 4 4 8 10 10 LEU .993 1.799 1.453 4 4 8 11 11 PRO .694 .750 .719 4 3 7 12 12 GLY .782 .000 .782 4 0 4 13 13 GLY .445 .000 .445 4 0 4 14 14 GLY .231 .000 .231 4 0 4 15 15 LEU .147 1.328 .944 4 4 8 16 16 HIS .086 .499 .391 4 6 10 17 17 ARG .113 .834 .669 4 7 11 18 18 CYS .136 .126 .132 4 2 6 19 19 LEU .277 1.953 1.395 4 4 8 20 20 ALA .267 .326 .280 4 1 5 21 21 CYS .192 .187 .191 4 2 6 22 22 ALA .166 .174 .168 4 1 5 23 23 ARG .131 1.977 1.579 4 7 11 24 24 TYR .211 .743 .618 4 8 12 25 25 PHE .293 .847 .699 4 7 11 26 26 ILE .470 1.280 .964 4 4 8 27 27 ASP .236 .980 .713 4 4 8 28 28 SER .153 .603 .370 4 2 6 29 29 THR .116 .110 .113 4 3 7 30 30 ASN .188 .721 .527 4 4 8 31 31 LEU .200 .187 .194 4 4 8 32 32 LYS .237 .800 .617 4 5 9 33 33 THR .117 .304 .218 4 3 7 34 34 HIS .262 .196 .225 4 6 10 35 35 PHE .485 .831 .725 4 7 11 36 36 ARG 1.142 1.271 1.226 4 7 11 37 37 SER .558 .400 .511 4 2 6 38 38 LYS .739 2.486 1.918 4 5 9 39 39 ASP .485 1.368 1.026 4 4 8 40 40 HIS .359 .182 .267 4 6 10 41 41 LYS .528 1.514 1.182 4 5 9 42 42 LYS .637 .659 .649 4 5 9 43 43 ARG .945 2.756 2.272 4 7 11 44 44 LEU 1.295 1.364 1.330 4 4 8 45 45 LYS 1.675 2.203 1.986 4 5 9 46 46 GLN 2.056 3.684 3.069 4 5 9 47 47 LEU 2.319 1.598 1.992 4 4 8 48 48 SER 2.936 3.144 3.007 4 2 6 49 49 VAL 1.835 3.651 2.764 4 3 7 50 50 GLU 2.101 3.922 3.242 4 5 9 51 51 PRO 4.323 4.208 4.274 4 3 7 52 52 TYR 4.565 8.443 7.380 4 8 12 53 53 SER 6.186 6.571 6.317 4 2 6 54 54 GLN 8.478 9.372 8.986 4 5 9 55 55 GLU 9.602 10.398 10.052 4 5 9 56 56 GLU 10.660 9.199 9.875 4 5 9 57 57 ALA 11.810 11.196 11.690 4 1 5 58 58 GLU 14.323 16.598 15.628 4 5 9 59 59 ARG 15.229 15.744 15.558 4 7 11 60 60 ALA 18.297 18.013 18.241 4 1 5 61 61 ALA 19.816 20.160 19.885 4 1 5 62 62 GLY 21.013 .000 21.013 4 0 4 63 63 MET 21.692 24.895 23.349 4 4 8 64 64 GLY 22.355 .000 22.355 4 0 4 65 65 SER 25.019 25.262 25.100 4 2 6 66 66 TYR 27.403 28.740 28.301 4 8 12 67 67 VAL 29.001 28.147 28.577 3 3 6 68 68 ZIN .000 .167 .167 0 1 1 ENDMDL Model RMS deviations: 8.8509 8.6702 8.7617 267 263 530 MODEL 6 1 1 ASP 10.174 11.402 10.805 4 4 8 2 2 PRO 8.010 7.200 7.673 4 3 7 3 3 ASN 7.250 8.075 7.674 4 4 8 4 4 ALA 5.681 7.363 6.055 4 1 5 5 5 GLU 2.467 1.605 2.034 4 5 9 6 6 PHE 2.197 2.455 2.365 4 7 11 7 7 ASP 1.675 2.019 1.855 4 4 8 8 8 PRO 2.068 2.295 2.168 4 3 7 9 9 ASP 1.875 2.285 2.090 4 4 8 10 10 LEU 1.155 1.470 1.322 4 4 8 11 11 PRO .761 .707 .738 4 3 7 12 12 GLY .615 .000 .615 4 0 4 13 13 GLY .729 .000 .729 4 0 4 14 14 GLY .507 .000 .507 4 0 4 15 15 LEU .417 .876 .686 4 4 8 16 16 HIS .192 .891 .701 4 6 10 17 17 ARG .279 1.212 .981 4 7 11 18 18 CYS .151 .081 .132 4 2 6 19 19 LEU .325 2.285 1.632 4 4 8 20 20 ALA .311 .312 .311 4 1 5 21 21 CYS .223 .158 .203 4 2 6 22 22 ALA .139 .199 .153 4 1 5 23 23 ARG .249 2.209 1.768 4 7 11 24 24 TYR .398 1.294 1.081 4 8 12 25 25 PHE .193 .849 .687 4 7 11 26 26 ILE .211 .797 .583 4 4 8 27 27 ASP .082 .904 .642 4 4 8 28 28 SER .254 .845 .530 4 2 6 29 29 THR .300 .707 .516 4 3 7 30 30 ASN .196 1.389 .992 4 4 8 31 31 LEU .071 .106 .090 4 4 8 32 32 LYS .103 1.133 .848 4 5 9 33 33 THR .108 .197 .153 4 3 7 34 34 HIS .070 .056 .062 4 6 10 35 35 PHE .091 .991 .792 4 7 11 36 36 ARG .226 4.390 3.505 4 7 11 37 37 SER .140 .721 .432 4 2 6 38 38 LYS .289 1.410 1.068 4 5 9 39 39 ASP .161 .814 .587 4 4 8 40 40 HIS .097 .133 .120 4 6 10 41 41 LYS .337 1.457 1.109 4 5 9 42 42 LYS .208 2.048 1.532 4 5 9 43 43 ARG .436 1.492 1.219 4 7 11 44 44 LEU .723 1.105 .934 4 4 8 45 45 LYS .312 1.386 1.054 4 5 9 46 46 GLN 1.131 2.127 1.756 4 5 9 47 47 LEU 1.900 1.795 1.848 4 4 8 48 48 SER 1.520 1.606 1.549 4 2 6 49 49 VAL 2.266 4.531 3.425 4 3 7 50 50 GLU 4.150 6.858 5.812 4 5 9 51 51 PRO 5.452 3.485 4.710 4 3 7 52 52 TYR 9.559 12.799 11.818 4 8 12 53 53 SER 13.284 13.415 13.328 4 2 6 54 54 GLN 17.317 18.615 18.050 4 5 9 55 55 GLU 18.739 18.200 18.442 4 5 9 56 56 GLU 18.502 14.497 16.398 4 5 9 57 57 ALA 20.962 19.769 20.729 4 1 5 58 58 GLU 24.599 26.982 25.950 4 5 9 59 59 ARG 24.435 25.138 24.885 4 7 11 60 60 ALA 25.549 23.421 25.138 4 1 5 61 61 ALA 28.127 26.719 27.851 4 1 5 62 62 GLY 28.217 .000 28.217 4 0 4 63 63 MET 28.777 27.153 27.977 4 4 8 64 64 GLY 28.367 .000 28.367 4 0 4 65 65 SER 28.776 28.361 28.639 4 2 6 66 66 TYR 29.765 33.653 32.409 4 8 12 67 67 VAL 30.606 30.207 30.407 3 3 6 68 68 ZIN .000 .100 .100 0 1 1 ENDMDL Model RMS deviations: 11.9493 11.3695 11.6652 267 263 530 MODEL 7 1 1 ASP 10.112 12.776 11.521 4 4 8 2 2 PRO 8.843 11.350 9.995 4 3 7 3 3 ASN 5.278 6.552 5.950 4 4 8 4 4 ALA 4.224 6.340 4.724 4 1 5 5 5 GLU 1.204 4.167 3.208 4 5 9 6 6 PHE .675 .632 .648 4 7 11 7 7 ASP .570 1.118 .888 4 4 8 8 8 PRO .908 1.086 .988 4 3 7 9 9 ASP .938 1.372 1.175 4 4 8 10 10 LEU .607 1.494 1.140 4 4 8 11 11 PRO .705 .842 .766 4 3 7 12 12 GLY .520 .000 .520 4 0 4 13 13 GLY .324 .000 .324 4 0 4 14 14 GLY .203 .000 .203 4 0 4 15 15 LEU .190 .588 .437 4 4 8 16 16 HIS .224 .660 .530 4 6 10 17 17 ARG .350 .685 .585 4 7 11 18 18 CYS .323 .329 .325 4 2 6 19 19 LEU .571 .950 .784 4 4 8 20 20 ALA .467 .434 .460 4 1 5 21 21 CYS .393 .402 .396 4 2 6 22 22 ALA .290 .407 .317 4 1 5 23 23 ARG .243 2.090 1.674 4 7 11 24 24 TYR .422 .869 .750 4 8 12 25 25 PHE .529 1.008 .865 4 7 11 26 26 ILE .651 1.093 .899 4 4 8 27 27 ASP .442 1.227 .922 4 4 8 28 28 SER .497 .776 .605 4 2 6 29 29 THR .376 .455 .412 4 3 7 30 30 ASN .298 .633 .495 4 4 8 31 31 LEU .321 .440 .385 4 4 8 32 32 LYS .671 1.381 1.122 4 5 9 33 33 THR .815 1.037 .917 4 3 7 34 34 HIS .505 .428 .461 4 6 10 35 35 PHE .507 .942 .811 4 7 11 36 36 ARG .415 1.271 1.044 4 7 11 37 37 SER .276 .958 .597 4 2 6 38 38 LYS .312 1.164 .892 4 5 9 39 39 ASP .279 1.092 .797 4 4 8 40 40 HIS .156 .180 .171 4 6 10 41 41 LYS .481 .992 .806 4 5 9 42 42 LYS .654 1.292 1.057 4 5 9 43 43 ARG .440 2.115 1.708 4 7 11 44 44 LEU .440 1.277 .955 4 4 8 45 45 LYS .864 1.608 1.330 4 5 9 46 46 GLN .462 1.995 1.518 4 5 9 47 47 LEU 1.129 1.266 1.199 4 4 8 48 48 SER 1.980 4.381 3.002 4 2 6 49 49 VAL 1.813 4.777 3.414 4 3 7 50 50 GLU 2.012 3.217 2.748 4 5 9 51 51 PRO 4.448 4.734 4.573 4 3 7 52 52 TYR 6.631 9.689 8.789 4 8 12 53 53 SER 9.049 9.385 9.162 4 2 6 54 54 GLN 12.131 14.647 13.586 4 5 9 55 55 GLU 12.334 11.458 11.855 4 5 9 56 56 GLU 11.359 10.363 10.817 4 5 9 57 57 ALA 14.222 13.824 14.143 4 1 5 58 58 GLU 16.739 18.350 17.652 4 5 9 59 59 ARG 15.640 13.927 14.573 4 7 11 60 60 ALA 18.463 17.026 18.185 4 1 5 61 61 ALA 19.729 21.145 20.020 4 1 5 62 62 GLY 19.754 .000 19.754 4 0 4 63 63 MET 19.833 18.236 19.051 4 4 8 64 64 GLY 21.634 .000 21.634 4 0 4 65 65 SER 23.570 24.072 23.738 4 2 6 66 66 TYR 26.177 25.027 25.416 4 8 12 67 67 VAL 28.006 27.109 27.561 3 3 6 68 68 ZIN .000 .356 .356 0 1 1 ENDMDL Model RMS deviations: 8.9631 8.4249 8.7002 267 263 530 MODEL 8 1 1 ASP 5.936 5.038 5.506 4 4 8 2 2 PRO 6.544 7.658 7.043 4 3 7 3 3 ASN 7.183 8.583 7.914 4 4 8 4 4 ALA 6.587 7.863 6.862 4 1 5 5 5 GLU 3.943 3.356 3.629 4 5 9 6 6 PHE 2.348 2.225 2.271 4 7 11 7 7 ASP 1.588 2.096 1.860 4 4 8 8 8 PRO 2.202 2.539 2.352 4 3 7 9 9 ASP 2.108 2.618 2.377 4 4 8 10 10 LEU 1.284 1.796 1.561 4 4 8 11 11 PRO 1.639 1.371 1.530 4 3 7 12 12 GLY .342 .000 .342 4 0 4 13 13 GLY .500 .000 .500 4 0 4 14 14 GLY 1.001 .000 1.001 4 0 4 15 15 LEU .758 1.305 1.067 4 4 8 16 16 HIS .303 .176 .235 4 6 10 17 17 ARG .140 .857 .689 4 7 11 18 18 CYS .198 .223 .207 4 2 6 19 19 LEU .322 1.707 1.228 4 4 8 20 20 ALA .254 .293 .262 4 1 5 21 21 CYS .217 .276 .238 4 2 6 22 22 ALA .362 .314 .353 4 1 5 23 23 ARG .229 1.328 1.068 4 7 11 24 24 TYR .110 .674 .554 4 8 12 25 25 PHE .189 .828 .670 4 7 11 26 26 ILE .133 1.349 .958 4 4 8 27 27 ASP .203 1.870 1.330 4 4 8 28 28 SER .189 .656 .409 4 2 6 29 29 THR .222 .293 .255 4 3 7 30 30 ASN .183 .548 .409 4 4 8 31 31 LEU .106 .130 .118 4 4 8 32 32 LYS .216 .839 .641 4 5 9 33 33 THR .359 .647 .503 4 3 7 34 34 HIS .327 .284 .302 4 6 10 35 35 PHE .304 .867 .716 4 7 11 36 36 ARG .544 1.257 1.055 4 7 11 37 37 SER .399 .630 .488 4 2 6 38 38 LYS .282 2.046 1.537 4 5 9 39 39 ASP .271 1.149 .835 4 4 8 40 40 HIS .246 .128 .184 4 6 10 41 41 LYS .209 1.544 1.159 4 5 9 42 42 LYS .348 1.940 1.465 4 5 9 43 43 ARG .647 1.308 1.114 4 7 11 44 44 LEU .618 1.332 1.038 4 4 8 45 45 LYS .717 1.010 .892 4 5 9 46 46 GLN 1.412 1.655 1.552 4 5 9 47 47 LEU 1.665 1.835 1.752 4 4 8 48 48 SER 1.775 1.676 1.743 4 2 6 49 49 VAL 2.071 1.998 2.040 4 3 7 50 50 GLU 5.175 6.983 6.244 4 5 9 51 51 PRO 8.561 8.232 8.422 4 3 7 52 52 TYR 10.608 12.211 11.701 4 8 12 53 53 SER 13.487 12.288 13.100 4 2 6 54 54 GLN 14.893 17.164 16.194 4 5 9 55 55 GLU 17.517 18.699 18.183 4 5 9 56 56 GLU 15.656 13.270 14.379 4 5 9 57 57 ALA 15.488 13.753 15.157 4 1 5 58 58 GLU 18.416 20.042 19.337 4 5 9 59 59 ARG 20.178 18.920 19.387 4 7 11 60 60 ALA 23.063 23.441 23.139 4 1 5 61 61 ALA 25.567 25.127 25.479 4 1 5 62 62 GLY 28.797 .000 28.797 4 0 4 63 63 MET 33.085 34.518 33.809 4 4 8 64 64 GLY 35.805 .000 35.805 4 0 4 65 65 SER 36.985 37.686 37.220 4 2 6 66 66 TYR 38.683 40.172 39.682 4 8 12 67 67 VAL 39.669 41.392 40.539 3 3 6 68 68 ZIN .000 .261 .261 0 1 1 ENDMDL Model RMS deviations: 12.7307 12.1163 12.4296 267 263 530 MODEL 9 1 1 ASP 4.722 6.646 5.765 4 4 8 2 2 PRO 5.908 5.724 5.830 4 3 7 3 3 ASN 7.908 10.343 9.206 4 4 8 4 4 ALA 6.494 8.054 6.835 4 1 5 5 5 GLU 4.493 6.170 5.488 4 5 9 6 6 PHE 4.241 4.681 4.526 4 7 11 7 7 ASP 2.852 2.143 2.523 4 4 8 8 8 PRO 3.306 3.781 3.517 4 3 7 9 9 ASP 2.277 1.934 2.112 4 4 8 10 10 LEU 1.396 1.062 1.240 4 4 8 11 11 PRO 1.404 1.302 1.361 4 3 7 12 12 GLY 1.023 .000 1.023 4 0 4 13 13 GLY 1.060 .000 1.060 4 0 4 14 14 GLY .677 .000 .677 4 0 4 15 15 LEU .708 1.952 1.468 4 4 8 16 16 HIS .600 1.745 1.404 4 6 10 17 17 ARG .447 2.198 1.774 4 7 11 18 18 CYS .392 .428 .404 4 2 6 19 19 LEU .644 1.646 1.249 4 4 8 20 20 ALA .889 1.021 .917 4 1 5 21 21 CYS .747 .576 .694 4 2 6 22 22 ALA .496 .773 .562 4 1 5 23 23 ARG .573 2.265 1.840 4 7 11 24 24 TYR 1.000 2.039 1.762 4 8 12 25 25 PHE .828 1.109 1.016 4 7 11 26 26 ILE 1.036 1.820 1.481 4 4 8 27 27 ASP .797 1.212 1.026 4 4 8 28 28 SER .490 1.087 .744 4 2 6 29 29 THR .641 1.325 .993 4 3 7 30 30 ASN .672 1.742 1.320 4 4 8 31 31 LEU .221 .274 .249 4 4 8 32 32 LYS .416 1.392 1.074 4 5 9 33 33 THR .598 .558 .581 4 3 7 34 34 HIS .484 .397 .434 4 6 10 35 35 PHE .555 .976 .848 4 7 11 36 36 ARG .753 1.657 1.397 4 7 11 37 37 SER .457 1.333 .855 4 2 6 38 38 LYS .635 1.720 1.350 4 5 9 39 39 ASP .721 1.392 1.108 4 4 8 40 40 HIS .288 .646 .533 4 6 10 41 41 LYS .566 1.246 1.002 4 5 9 42 42 LYS .935 1.377 1.201 4 5 9 43 43 ARG 1.131 3.195 2.638 4 7 11 44 44 LEU 1.158 1.424 1.298 4 4 8 45 45 LYS 1.864 1.897 1.882 4 5 9 46 46 GLN 2.591 2.082 2.322 4 5 9 47 47 LEU 2.387 2.689 2.543 4 4 8 48 48 SER 2.584 1.560 2.294 4 2 6 49 49 VAL 2.717 3.379 3.019 4 3 7 50 50 GLU 2.144 3.002 2.655 4 5 9 51 51 PRO 3.208 2.998 3.120 4 3 7 52 52 TYR 5.763 5.573 5.637 4 8 12 53 53 SER 8.388 10.121 9.003 4 2 6 54 54 GLN 11.094 12.851 12.102 4 5 9 55 55 GLU 10.998 11.742 11.417 4 5 9 56 56 GLU 9.784 6.776 8.250 4 5 9 57 57 ALA 12.521 11.485 12.321 4 1 5 58 58 GLU 15.110 15.118 15.114 4 5 9 59 59 ARG 15.630 16.362 16.099 4 7 11 60 60 ALA 17.729 17.584 17.700 4 1 5 61 61 ALA 19.758 20.912 19.995 4 1 5 62 62 GLY 20.733 .000 20.733 4 0 4 63 63 MET 22.108 25.652 23.946 4 4 8 64 64 GLY 22.491 .000 22.491 4 0 4 65 65 SER 21.937 21.583 21.820 4 2 6 66 66 TYR 24.461 25.655 25.264 4 8 12 67 67 VAL 25.879 27.398 26.649 3 3 6 68 68 ZIN .000 .534 .534 0 1 1 ENDMDL Model RMS deviations: 8.7189 8.4800 8.6012 267 263 530 MODEL 10 1 1 ASP 5.028 6.441 5.778 4 4 8 2 2 PRO 3.954 6.073 4.974 4 3 7 3 3 ASN 2.183 4.512 3.544 4 4 8 4 4 ALA 3.005 4.185 3.275 4 1 5 5 5 GLU 2.745 4.291 3.685 4 5 9 6 6 PHE 1.994 1.708 1.817 4 7 11 7 7 ASP 1.130 1.626 1.400 4 4 8 8 8 PRO .747 1.289 1.016 4 3 7 9 9 ASP .687 1.524 1.182 4 4 8 10 10 LEU .569 1.204 .942 4 4 8 11 11 PRO .628 .603 .618 4 3 7 12 12 GLY .301 .000 .301 4 0 4 13 13 GLY .312 .000 .312 4 0 4 14 14 GLY .384 .000 .384 4 0 4 15 15 LEU .489 1.476 1.099 4 4 8 16 16 HIS .362 .538 .476 4 6 10 17 17 ARG .343 1.468 1.189 4 7 11 18 18 CYS .334 .179 .291 4 2 6 19 19 LEU .595 1.154 .918 4 4 8 20 20 ALA .580 .655 .596 4 1 5 21 21 CYS .466 .252 .408 4 2 6 22 22 ALA .452 .745 .524 4 1 5 23 23 ARG .305 2.557 2.048 4 7 11 24 24 TYR .738 2.007 1.693 4 8 12 25 25 PHE .791 1.014 .939 4 7 11 26 26 ILE .768 1.471 1.174 4 4 8 27 27 ASP .505 2.365 1.710 4 4 8 28 28 SER .389 1.159 .741 4 2 6 29 29 THR .136 .286 .213 4 3 7 30 30 ASN .131 .495 .362 4 4 8 31 31 LEU .142 .199 .173 4 4 8 32 32 LYS .312 .871 .682 4 5 9 33 33 THR .304 .317 .309 4 3 7 34 34 HIS .287 .194 .236 4 6 10 35 35 PHE .326 .829 .690 4 7 11 36 36 ARG .498 3.137 2.521 4 7 11 37 37 SER .324 .752 .508 4 2 6 38 38 LYS .511 3.659 2.748 4 5 9 39 39 ASP .308 .911 .680 4 4 8 40 40 HIS .410 .063 .264 4 6 10 41 41 LYS .757 .795 .778 4 5 9 42 42 LYS .964 2.132 1.714 4 5 9 43 43 ARG 1.157 2.911 2.425 4 7 11 44 44 LEU 1.362 1.299 1.331 4 4 8 45 45 LYS 2.034 2.113 2.078 4 5 9 46 46 GLN 2.397 3.481 3.047 4 5 9 47 47 LEU 2.341 1.528 1.977 4 4 8 48 48 SER 3.455 2.838 3.262 4 2 6 49 49 VAL 4.364 3.834 4.145 4 3 7 50 50 GLU 5.382 5.770 5.601 4 5 9 51 51 PRO 7.790 8.507 8.105 4 3 7 52 52 TYR 9.746 11.403 10.879 4 8 12 53 53 SER 8.784 8.205 8.595 4 2 6 54 54 GLN 9.859 12.259 11.256 4 5 9 55 55 GLU 10.392 7.747 9.019 4 5 9 56 56 GLU 11.836 12.943 12.463 4 5 9 57 57 ALA 12.693 14.414 13.055 4 1 5 58 58 GLU 13.457 16.521 15.235 4 5 9 59 59 ARG 15.362 15.640 15.539 4 7 11 60 60 ALA 16.728 15.911 16.568 4 1 5 61 61 ALA 17.981 17.856 17.956 4 1 5 62 62 GLY 19.495 .000 19.495 4 0 4 63 63 MET 21.738 23.577 22.676 4 4 8 64 64 GLY 23.704 .000 23.704 4 0 4 65 65 SER 25.645 25.988 25.760 4 2 6 66 66 TYR 28.513 31.538 30.563 4 8 12 67 67 VAL 29.832 28.826 29.333 3 3 6 68 68 ZIN .000 .138 .138 0 1 1 ENDMDL Model RMS deviations: 9.0499 9.2277 9.1386 267 263 530 MODEL 11 1 1 ASP 12.101 13.293 12.711 4 4 8 2 2 PRO 8.652 9.407 8.983 4 3 7 3 3 ASN 5.972 3.895 5.042 4 4 8 4 4 ALA 6.896 9.156 7.403 4 1 5 5 5 GLU 4.645 5.716 5.267 4 5 9 6 6 PHE 3.953 3.032 3.396 4 7 11 7 7 ASP 3.432 3.810 3.626 4 4 8 8 8 PRO 3.593 4.086 3.812 4 3 7 9 9 ASP 3.457 4.160 3.825 4 4 8 10 10 LEU 2.425 2.697 2.564 4 4 8 11 11 PRO 1.525 1.920 1.705 4 3 7 12 12 GLY 1.029 .000 1.029 4 0 4 13 13 GLY 1.576 .000 1.576 4 0 4 14 14 GLY 1.404 .000 1.404 4 0 4 15 15 LEU 1.124 1.495 1.322 4 4 8 16 16 HIS .645 .822 .756 4 6 10 17 17 ARG .301 .725 .606 4 7 11 18 18 CYS .240 .341 .278 4 2 6 19 19 LEU .495 1.187 .909 4 4 8 20 20 ALA .512 .626 .537 4 1 5 21 21 CYS .337 .386 .354 4 2 6 22 22 ALA .251 .254 .251 4 1 5 23 23 ARG .269 3.248 2.596 4 7 11 24 24 TYR .326 1.105 .922 4 8 12 25 25 PHE .792 1.010 .937 4 7 11 26 26 ILE .488 .998 .785 4 4 8 27 27 ASP .329 2.571 1.833 4 4 8 28 28 SER .392 1.100 .711 4 2 6 29 29 THR .500 .625 .557 4 3 7 30 30 ASN .412 .810 .642 4 4 8 31 31 LEU .142 .120 .131 4 4 8 32 32 LYS .135 .868 .653 4 5 9 33 33 THR .459 .684 .567 4 3 7 34 34 HIS .566 .417 .482 4 6 10 35 35 PHE .649 .994 .884 4 7 11 36 36 ARG 1.110 3.339 2.747 4 7 11 37 37 SER .773 1.261 .964 4 2 6 38 38 LYS .830 3.527 2.687 4 5 9 39 39 ASP .759 3.492 2.527 4 4 8 40 40 HIS .377 .293 .330 4 6 10 41 41 LYS .572 1.855 1.434 4 5 9 42 42 LYS .907 1.168 1.060 4 5 9 43 43 ARG 1.513 3.550 2.975 4 7 11 44 44 LEU 1.754 2.029 1.897 4 4 8 45 45 LYS 1.655 1.524 1.583 4 5 9 46 46 GLN 2.387 2.779 2.612 4 5 9 47 47 LEU 2.728 2.654 2.691 4 4 8 48 48 SER 2.557 2.369 2.496 4 2 6 49 49 VAL 3.282 4.578 3.891 4 3 7 50 50 GLU 6.183 8.820 7.760 4 5 9 51 51 PRO 8.686 8.012 8.404 4 3 7 52 52 TYR 10.888 13.532 12.712 4 8 12 53 53 SER 12.427 11.142 12.014 4 2 6 54 54 GLN 14.949 16.838 16.026 4 5 9 55 55 GLU 15.237 17.023 16.253 4 5 9 56 56 GLU 16.875 17.149 17.028 4 5 9 57 57 ALA 18.207 18.958 18.360 4 1 5 58 58 GLU 21.301 20.087 20.636 4 5 9 59 59 ARG 23.314 28.226 26.545 4 7 11 60 60 ALA 25.143 24.399 24.996 4 1 5 61 61 ALA 28.463 29.725 28.720 4 1 5 62 62 GLY 30.165 .000 30.165 4 0 4 63 63 MET 32.918 35.545 34.257 4 4 8 64 64 GLY 35.661 .000 35.661 4 0 4 65 65 SER 37.814 35.777 37.147 4 2 6 66 66 TYR 41.106 44.539 43.425 4 8 12 67 67 VAL 44.348 44.184 44.266 3 3 6 68 68 ZIN .000 .403 .403 0 1 1 ENDMDL Model RMS deviations: 13.5184 13.4538 13.4864 267 263 530 MODEL 12 1 1 ASP 10.285 9.493 9.897 4 4 8 2 2 PRO 9.310 11.306 10.213 4 3 7 3 3 ASN 6.791 5.853 6.339 4 4 8 4 4 ALA 5.537 6.612 5.768 4 1 5 5 5 GLU 3.219 3.743 3.520 4 5 9 6 6 PHE 1.077 1.075 1.076 4 7 11 7 7 ASP 1.010 2.121 1.661 4 4 8 8 8 PRO 1.837 2.065 1.938 4 3 7 9 9 ASP 2.069 2.969 2.559 4 4 8 10 10 LEU 1.253 1.800 1.550 4 4 8 11 11 PRO .984 1.328 1.144 4 3 7 12 12 GLY .472 .000 .472 4 0 4 13 13 GLY .641 .000 .641 4 0 4 14 14 GLY .593 .000 .593 4 0 4 15 15 LEU .483 1.155 .885 4 4 8 16 16 HIS .360 .837 .687 4 6 10 17 17 ARG .335 1.298 1.055 4 7 11 18 18 CYS .390 .424 .401 4 2 6 19 19 LEU .682 3.277 2.367 4 4 8 20 20 ALA .851 .984 .879 4 1 5 21 21 CYS .579 .534 .564 4 2 6 22 22 ALA .307 .342 .314 4 1 5 23 23 ARG .328 1.304 1.059 4 7 11 24 24 TYR .296 .871 .732 4 8 12 25 25 PHE .554 .856 .760 4 7 11 26 26 ILE .757 1.058 .920 4 4 8 27 27 ASP .759 1.595 1.249 4 4 8 28 28 SER .722 .809 .752 4 2 6 29 29 THR .473 .681 .571 4 3 7 30 30 ASN .312 .937 .698 4 4 8 31 31 LEU .281 .365 .326 4 4 8 32 32 LYS .578 1.669 1.302 4 5 9 33 33 THR .683 .726 .702 4 3 7 34 34 HIS .834 .553 .679 4 6 10 35 35 PHE 1.011 1.227 1.153 4 7 11 36 36 ARG 1.278 2.238 1.945 4 7 11 37 37 SER .718 1.148 .885 4 2 6 38 38 LYS .434 1.320 1.025 4 5 9 39 39 ASP .810 2.106 1.596 4 4 8 40 40 HIS .622 .512 .559 4 6 10 41 41 LYS 1.159 1.776 1.532 4 5 9 42 42 LYS 1.757 1.935 1.858 4 5 9 43 43 ARG 2.455 3.798 3.372 4 7 11 44 44 LEU 2.882 2.284 2.600 4 4 8 45 45 LYS 3.717 4.494 4.167 4 5 9 46 46 GLN 4.144 3.688 3.897 4 5 9 47 47 LEU 4.635 5.068 4.856 4 4 8 48 48 SER 5.618 5.210 5.485 4 2 6 49 49 VAL 5.445 7.745 6.531 4 3 7 50 50 GLU 2.903 5.115 4.275 4 5 9 51 51 PRO 1.964 2.905 2.413 4 3 7 52 52 TYR 2.975 3.831 3.569 4 8 12 53 53 SER 6.408 7.333 6.730 4 2 6 54 54 GLN 9.219 11.649 10.638 4 5 9 55 55 GLU 11.237 13.517 12.555 4 5 9 56 56 GLU 9.460 9.324 9.384 4 5 9 57 57 ALA 6.970 5.345 6.677 4 1 5 58 58 GLU 8.824 6.977 7.852 4 5 9 59 59 ARG 10.932 13.716 12.774 4 7 11 60 60 ALA 13.509 12.926 13.395 4 1 5 61 61 ALA 16.096 16.325 16.142 4 1 5 62 62 GLY 18.242 .000 18.242 4 0 4 63 63 MET 19.844 18.721 19.291 4 4 8 64 64 GLY 22.980 .000 22.980 4 0 4 65 65 SER 25.532 24.986 25.351 4 2 6 66 66 TYR 27.958 29.783 29.187 4 8 12 67 67 VAL 30.520 31.659 31.095 3 3 6 68 68 ZIN .000 .528 .528 0 1 1 ENDMDL Model RMS deviations: 8.5446 8.5304 8.5375 267 263 530 MODEL 13 1 1 ASP 6.672 7.274 6.980 4 4 8 2 2 PRO 8.284 9.930 9.026 4 3 7 3 3 ASN 7.726 10.386 9.153 4 4 8 4 4 ALA 4.746 5.266 4.854 4 1 5 5 5 GLU 3.195 2.197 2.687 4 5 9 6 6 PHE 2.651 2.293 2.429 4 7 11 7 7 ASP 2.191 2.556 2.381 4 4 8 8 8 PRO 1.966 2.688 2.303 4 3 7 9 9 ASP 1.466 1.906 1.700 4 4 8 10 10 LEU 1.238 1.855 1.577 4 4 8 11 11 PRO 1.153 1.042 1.107 4 3 7 12 12 GLY .845 .000 .845 4 0 4 13 13 GLY 1.251 .000 1.251 4 0 4 14 14 GLY .751 .000 .751 4 0 4 15 15 LEU .467 1.160 .884 4 4 8 16 16 HIS .306 .870 .701 4 6 10 17 17 ARG .141 .807 .649 4 7 11 18 18 CYS .278 .260 .272 4 2 6 19 19 LEU .494 1.286 .974 4 4 8 20 20 ALA .492 .535 .500 4 1 5 21 21 CYS .417 .317 .386 4 2 6 22 22 ALA .323 .380 .335 4 1 5 23 23 ARG .299 2.955 2.364 4 7 11 24 24 TYR .129 1.256 1.028 4 8 12 25 25 PHE .256 .817 .670 4 7 11 26 26 ILE .410 1.099 .830 4 4 8 27 27 ASP .283 1.019 .748 4 4 8 28 28 SER .314 1.073 .670 4 2 6 29 29 THR .286 .294 .289 4 3 7 30 30 ASN .231 .967 .703 4 4 8 31 31 LEU .222 .199 .211 4 4 8 32 32 LYS .330 2.003 1.509 4 5 9 33 33 THR .310 .394 .349 4 3 7 34 34 HIS .267 .256 .261 4 6 10 35 35 PHE .217 1.028 .831 4 7 11 36 36 ARG .402 1.605 1.303 4 7 11 37 37 SER .282 1.534 .915 4 2 6 38 38 LYS .265 1.200 .912 4 5 9 39 39 ASP .211 1.020 .736 4 4 8 40 40 HIS .216 .213 .214 4 6 10 41 41 LYS .317 1.247 .953 4 5 9 42 42 LYS .578 1.071 .886 4 5 9 43 43 ARG .961 2.996 2.459 4 7 11 44 44 LEU 1.361 1.094 1.235 4 4 8 45 45 LYS 2.283 2.060 2.162 4 5 9 46 46 GLN 2.631 2.356 2.482 4 5 9 47 47 LEU 3.195 2.844 3.024 4 4 8 48 48 SER 3.193 3.439 3.277 4 2 6 49 49 VAL 5.269 7.185 6.163 4 3 7 50 50 GLU 8.133 12.390 10.709 4 5 9 51 51 PRO 9.575 7.717 8.827 4 3 7 52 52 TYR 12.265 13.486 13.092 4 8 12 53 53 SER 15.453 15.662 15.523 4 2 6 54 54 GLN 17.673 17.621 17.644 4 5 9 55 55 GLU 21.825 23.055 22.517 4 5 9 56 56 GLU 22.207 21.132 21.616 4 5 9 57 57 ALA 20.717 18.784 20.345 4 1 5 58 58 GLU 23.649 22.410 22.969 4 5 9 59 59 ARG 26.197 27.312 26.912 4 7 11 60 60 ALA 28.425 26.755 28.099 4 1 5 61 61 ALA 31.854 30.488 31.586 4 1 5 62 62 GLY 35.529 .000 35.529 4 0 4 63 63 MET 39.749 41.861 40.819 4 4 8 64 64 GLY 41.848 .000 41.848 4 0 4 65 65 SER 45.697 45.952 45.782 4 2 6 66 66 TYR 48.713 49.361 49.146 4 8 12 67 67 VAL 52.375 54.888 53.646 3 3 6 68 68 ZIN .000 .272 .272 0 1 1 ENDMDL Model RMS deviations: 15.8332 15.1614 15.5035 267 263 530 MODEL 14 1 1 ASP 14.602 13.506 14.065 4 4 8 2 2 PRO 11.238 12.302 11.706 4 3 7 3 3 ASN 7.688 5.719 6.775 4 4 8 4 4 ALA 6.164 7.541 6.463 4 1 5 5 5 GLU 3.835 3.121 3.457 4 5 9 6 6 PHE 3.594 4.164 3.966 4 7 11 7 7 ASP 3.024 2.889 2.958 4 4 8 8 8 PRO 3.157 3.859 3.475 4 3 7 9 9 ASP 1.767 1.892 1.830 4 4 8 10 10 LEU .594 2.033 1.498 4 4 8 11 11 PRO 1.649 1.375 1.537 4 3 7 12 12 GLY .500 .000 .500 4 0 4 13 13 GLY .535 .000 .535 4 0 4 14 14 GLY .585 .000 .585 4 0 4 15 15 LEU .501 1.293 .981 4 4 8 16 16 HIS .191 .204 .199 4 6 10 17 17 ARG .283 1.313 1.061 4 7 11 18 18 CYS .177 .141 .166 4 2 6 19 19 LEU .214 1.020 .737 4 4 8 20 20 ALA .109 .130 .114 4 1 5 21 21 CYS .235 .106 .202 4 2 6 22 22 ALA .266 .255 .264 4 1 5 23 23 ARG .313 4.029 3.220 4 7 11 24 24 TYR .464 1.313 1.105 4 8 12 25 25 PHE .176 .820 .662 4 7 11 26 26 ILE .415 1.254 .934 4 4 8 27 27 ASP .224 .897 .654 4 4 8 28 28 SER .164 .800 .481 4 2 6 29 29 THR .131 .199 .163 4 3 7 30 30 ASN .094 .442 .319 4 4 8 31 31 LEU .107 .141 .125 4 4 8 32 32 LYS .069 1.493 1.114 4 5 9 33 33 THR .054 .110 .083 4 3 7 34 34 HIS .052 .101 .085 4 6 10 35 35 PHE .089 .991 .792 4 7 11 36 36 ARG .300 2.250 1.804 4 7 11 37 37 SER .092 .646 .380 4 2 6 38 38 LYS .237 1.923 1.442 4 5 9 39 39 ASP .265 1.144 .830 4 4 8 40 40 HIS .213 .118 .163 4 6 10 41 41 LYS .159 .371 .296 4 5 9 42 42 LYS .292 1.925 1.448 4 5 9 43 43 ARG .452 2.800 2.250 4 7 11 44 44 LEU .394 .874 .678 4 4 8 45 45 LYS .756 1.494 1.222 4 5 9 46 46 GLN 1.071 1.756 1.491 4 5 9 47 47 LEU 1.141 1.253 1.198 4 4 8 48 48 SER 2.173 1.645 2.012 4 2 6 49 49 VAL 3.516 4.168 3.809 4 3 7 50 50 GLU 4.733 4.984 4.874 4 5 9 51 51 PRO 7.651 6.565 7.206 4 3 7 52 52 TYR 10.059 12.101 11.461 4 8 12 53 53 SER 13.534 13.562 13.543 4 2 6 54 54 GLN 16.476 19.708 18.342 4 5 9 55 55 GLU 16.299 16.418 16.365 4 5 9 56 56 GLU 15.972 16.583 16.314 4 5 9 57 57 ALA 19.169 18.202 18.979 4 1 5 58 58 GLU 21.366 21.287 21.322 4 5 9 59 59 ARG 22.090 22.919 22.621 4 7 11 60 60 ALA 25.615 24.680 25.431 4 1 5 61 61 ALA 28.794 29.142 28.864 4 1 5 62 62 GLY 30.645 .000 30.645 4 0 4 63 63 MET 32.718 32.777 32.747 4 4 8 64 64 GLY 35.776 .000 35.776 4 0 4 65 65 SER 39.721 39.860 39.768 4 2 6 66 66 TYR 43.084 45.831 44.934 4 8 12 67 67 VAL 46.160 46.629 46.395 3 3 6 68 68 ZIN .000 .086 .086 0 1 1 ENDMDL Model RMS deviations: 13.8416 13.3767 13.6129 267 263 530 MODEL 15 1 1 ASP 8.474 9.955 9.244 4 4 8 2 2 PRO 7.070 9.318 8.110 4 3 7 3 3 ASN 4.461 6.049 5.314 4 4 8 4 4 ALA 3.319 4.920 3.695 4 1 5 5 5 GLU 1.338 2.327 1.950 4 5 9 6 6 PHE .377 1.833 1.479 4 7 11 7 7 ASP .188 .837 .607 4 4 8 8 8 PRO .221 .322 .269 4 3 7 9 9 ASP .129 .731 .525 4 4 8 10 10 LEU .103 1.146 .814 4 4 8 11 11 PRO .562 .191 .442 4 3 7 12 12 GLY .365 .000 .365 4 0 4 13 13 GLY .465 .000 .465 4 0 4 14 14 GLY .291 .000 .291 4 0 4 15 15 LEU .327 1.473 1.067 4 4 8 16 16 HIS .148 .266 .226 4 6 10 17 17 ARG .128 .711 .573 4 7 11 18 18 CYS .116 .125 .119 4 2 6 19 19 LEU .306 .809 .612 4 4 8 20 20 ALA .442 .580 .473 4 1 5 21 21 CYS .223 .138 .199 4 2 6 22 22 ALA .224 .295 .240 4 1 5 23 23 ARG .199 3.677 2.936 4 7 11 24 24 TYR .340 .790 .674 4 8 12 25 25 PHE .166 .808 .653 4 7 11 26 26 ILE .170 .756 .548 4 4 8 27 27 ASP .118 .960 .684 4 4 8 28 28 SER .101 .702 .414 4 2 6 29 29 THR .073 .164 .121 4 3 7 30 30 ASN .092 .406 .295 4 4 8 31 31 LEU .141 .126 .134 4 4 8 32 32 LYS .224 2.002 1.500 4 5 9 33 33 THR .235 .269 .250 4 3 7 34 34 HIS .239 .155 .193 4 6 10 35 35 PHE .313 1.025 .839 4 7 11 36 36 ARG .379 2.150 1.730 4 7 11 37 37 SER .214 .597 .387 4 2 6 38 38 LYS .245 1.345 1.016 4 5 9 39 39 ASP .246 .991 .722 4 4 8 40 40 HIS .143 .199 .179 4 6 10 41 41 LYS .229 1.187 .898 4 5 9 42 42 LYS .327 1.449 1.102 4 5 9 43 43 ARG .522 3.411 2.740 4 7 11 44 44 LEU .865 1.259 1.080 4 4 8 45 45 LYS 1.065 1.201 1.143 4 5 9 46 46 GLN 1.880 1.635 1.748 4 5 9 47 47 LEU 2.234 1.816 2.036 4 4 8 48 48 SER 1.654 1.902 1.741 4 2 6 49 49 VAL 1.454 3.181 2.355 4 3 7 50 50 GLU 2.106 3.119 2.716 4 5 9 51 51 PRO 5.002 4.620 4.842 4 3 7 52 52 TYR 8.391 6.917 7.441 4 8 12 53 53 SER 11.188 11.883 11.424 4 2 6 54 54 GLN 14.542 18.127 16.630 4 5 9 55 55 GLU 14.501 12.159 13.251 4 5 9 56 56 GLU 13.301 10.459 11.807 4 5 9 57 57 ALA 13.646 12.297 13.387 4 1 5 58 58 GLU 17.106 18.243 17.747 4 5 9 59 59 ARG 19.467 15.796 17.221 4 7 11 60 60 ALA 22.968 23.811 23.139 4 1 5 61 61 ALA 25.173 23.292 24.809 4 1 5 62 62 GLY 28.850 .000 28.850 4 0 4 63 63 MET 32.088 30.140 31.129 4 4 8 64 64 GLY 35.931 .000 35.931 4 0 4 65 65 SER 37.257 37.190 37.235 4 2 6 66 66 TYR 40.118 40.309 40.245 4 8 12 67 67 VAL 41.533 44.125 42.849 3 3 6 68 68 ZIN .000 .127 .127 0 1 1 ENDMDL Model RMS deviations: 12.5179 11.5170 12.0317 267 263 530 MODEL 16 1 1 ASP 7.268 9.741 8.594 4 4 8 2 2 PRO 4.933 5.253 5.072 4 3 7 3 3 ASN 4.550 2.604 3.707 4 4 8 4 4 ALA 5.036 6.020 5.247 4 1 5 5 5 GLU 3.829 5.163 4.618 4 5 9 6 6 PHE 2.943 2.305 2.555 4 7 11 7 7 ASP 1.935 2.709 2.354 4 4 8 8 8 PRO 1.547 1.859 1.688 4 3 7 9 9 ASP 2.038 2.977 2.551 4 4 8 10 10 LEU 1.708 2.097 1.912 4 4 8 11 11 PRO 1.303 1.594 1.435 4 3 7 12 12 GLY 1.255 .000 1.255 4 0 4 13 13 GLY 1.709 .000 1.709 4 0 4 14 14 GLY 1.285 .000 1.285 4 0 4 15 15 LEU 1.529 2.246 1.921 4 4 8 16 16 HIS .526 .592 .567 4 6 10 17 17 ARG .234 .840 .685 4 7 11 18 18 CYS .300 .264 .288 4 2 6 19 19 LEU .478 .862 .697 4 4 8 20 20 ALA .457 .533 .474 4 1 5 21 21 CYS .416 .283 .377 4 2 6 22 22 ALA .295 .295 .295 4 1 5 23 23 ARG .339 2.093 1.682 4 7 11 24 24 TYR .306 .796 .673 4 8 12 25 25 PHE .218 .836 .680 4 7 11 26 26 ILE .491 1.802 1.320 4 4 8 27 27 ASP .212 .875 .637 4 4 8 28 28 SER .123 1.022 .599 4 2 6 29 29 THR .164 .335 .252 4 3 7 30 30 ASN .307 1.361 .986 4 4 8 31 31 LEU .268 .086 .199 4 4 8 32 32 LYS .314 1.288 .983 4 5 9 33 33 THR .427 .408 .419 4 3 7 34 34 HIS .482 .332 .399 4 6 10 35 35 PHE .633 1.115 .968 4 7 11 36 36 ARG .921 3.894 3.156 4 7 11 37 37 SER .381 1.235 .778 4 2 6 38 38 LYS .542 1.857 1.430 4 5 9 39 39 ASP .790 1.421 1.149 4 4 8 40 40 HIS .314 .257 .281 4 6 10 41 41 LYS .546 1.368 1.083 4 5 9 42 42 LYS .920 2.455 1.930 4 5 9 43 43 ARG .549 1.681 1.381 4 7 11 44 44 LEU 1.326 1.224 1.276 4 4 8 45 45 LYS 1.997 3.751 3.096 4 5 9 46 46 GLN 2.262 2.227 2.243 4 5 9 47 47 LEU 2.444 2.613 2.530 4 4 8 48 48 SER 2.199 5.358 3.577 4 2 6 49 49 VAL 4.816 6.319 5.511 4 3 7 50 50 GLU 6.027 9.634 8.229 4 5 9 51 51 PRO 7.315 6.990 7.178 4 3 7 52 52 TYR 9.241 9.626 9.499 4 8 12 53 53 SER 12.056 13.589 12.587 4 2 6 54 54 GLN 13.150 13.328 13.249 4 5 9 55 55 GLU 15.313 18.069 16.899 4 5 9 56 56 GLU 14.772 16.067 15.505 4 5 9 57 57 ALA 12.711 12.240 12.618 4 1 5 58 58 GLU 13.156 12.326 12.701 4 5 9 59 59 ARG 15.753 17.244 16.717 4 7 11 60 60 ALA 18.311 19.204 18.493 4 1 5 61 61 ALA 19.873 18.784 19.660 4 1 5 62 62 GLY 21.652 .000 21.652 4 0 4 63 63 MET 23.962 25.875 24.937 4 4 8 64 64 GLY 25.873 .000 25.873 4 0 4 65 65 SER 27.238 26.285 26.924 4 2 6 66 66 TYR 29.081 30.742 30.198 4 8 12 67 67 VAL 31.284 32.754 32.027 3 3 6 68 68 ZIN .000 .265 .265 0 1 1 ENDMDL Model RMS deviations: 9.8789 9.8459 9.8626 267 263 530 MODEL 17 1 1 ASP 10.186 11.166 10.687 4 4 8 2 2 PRO 10.780 12.307 11.459 4 3 7 3 3 ASN 9.407 10.757 10.104 4 4 8 4 4 ALA 7.455 8.430 7.660 4 1 5 5 5 GLU 5.026 4.318 4.646 4 5 9 6 6 PHE 3.316 1.905 2.511 4 7 11 7 7 ASP 2.379 3.003 2.709 4 4 8 8 8 PRO 2.814 3.350 3.055 4 3 7 9 9 ASP 2.684 3.075 2.886 4 4 8 10 10 LEU 1.792 2.274 2.047 4 4 8 11 11 PRO 1.918 1.590 1.785 4 3 7 12 12 GLY .631 .000 .631 4 0 4 13 13 GLY 1.408 .000 1.408 4 0 4 14 14 GLY 1.492 .000 1.492 4 0 4 15 15 LEU 1.215 2.062 1.693 4 4 8 16 16 HIS .610 .297 .450 4 6 10 17 17 ARG .581 1.620 1.339 4 7 11 18 18 CYS .449 .442 .446 4 2 6 19 19 LEU .945 2.186 1.684 4 4 8 20 20 ALA .894 .878 .891 4 1 5 21 21 CYS .739 .569 .687 4 2 6 22 22 ALA .436 .662 .490 4 1 5 23 23 ARG .259 2.952 2.360 4 7 11 24 24 TYR .628 1.277 1.104 4 8 12 25 25 PHE .477 1.035 .875 4 7 11 26 26 ILE .622 1.248 .986 4 4 8 27 27 ASP .273 .824 .614 4 4 8 28 28 SER .231 .820 .509 4 2 6 29 29 THR .292 .266 .281 4 3 7 30 30 ASN .323 1.329 .967 4 4 8 31 31 LEU .353 .364 .359 4 4 8 32 32 LYS .465 1.651 1.269 4 5 9 33 33 THR .575 .696 .629 4 3 7 34 34 HIS .463 .437 .447 4 6 10 35 35 PHE .445 1.079 .902 4 7 11 36 36 ARG .479 2.428 1.958 4 7 11 37 37 SER .425 .926 .637 4 2 6 38 38 LYS .579 1.709 1.331 4 5 9 39 39 ASP .762 3.011 2.196 4 4 8 40 40 HIS .289 .495 .425 4 6 10 41 41 LYS .626 .672 .652 4 5 9 42 42 LYS 1.029 2.426 1.934 4 5 9 43 43 ARG .926 1.472 1.300 4 7 11 44 44 LEU 1.366 1.241 1.305 4 4 8 45 45 LYS 1.939 3.796 3.111 4 5 9 46 46 GLN 2.310 2.616 2.485 4 5 9 47 47 LEU 2.407 3.658 3.096 4 4 8 48 48 SER 2.922 1.768 2.595 4 2 6 49 49 VAL 3.514 3.970 3.716 4 3 7 50 50 GLU 3.864 4.657 4.323 4 5 9 51 51 PRO 6.067 5.667 5.899 4 3 7 52 52 TYR 7.444 11.546 10.361 4 8 12 53 53 SER 6.768 5.216 6.294 4 2 6 54 54 GLN 7.078 9.325 8.401 4 5 9 55 55 GLU 9.068 9.558 9.344 4 5 9 56 56 GLU 9.985 9.953 9.967 4 5 9 57 57 ALA 9.592 9.167 9.509 4 1 5 58 58 GLU 11.416 12.507 12.034 4 5 9 59 59 ARG 13.542 15.532 14.839 4 7 11 60 60 ALA 14.262 13.251 14.065 4 1 5 61 61 ALA 15.912 16.754 16.084 4 1 5 62 62 GLY 17.176 .000 17.176 4 0 4 63 63 MET 19.506 19.783 19.645 4 4 8 64 64 GLY 19.403 .000 19.403 4 0 4 65 65 SER 20.453 20.346 20.418 4 2 6 66 66 TYR 20.210 19.975 20.054 4 8 12 67 67 VAL 22.189 23.361 22.782 3 3 6 68 68 ZIN .000 .496 .496 0 1 1 ENDMDL Model RMS deviations: 7.7183 7.6100 7.6648 267 263 530 MODEL 18 1 1 ASP 11.586 13.374 12.512 4 4 8 2 2 PRO 11.159 13.611 12.270 4 3 7 3 3 ASN 8.069 9.046 8.571 4 4 8 4 4 ALA 5.386 7.208 5.796 4 1 5 5 5 GLU 2.056 3.207 2.755 4 5 9 6 6 PHE 1.549 1.726 1.664 4 7 11 7 7 ASP 2.119 2.897 2.538 4 4 8 8 8 PRO 3.153 3.573 3.339 4 3 7 9 9 ASP 2.865 3.580 3.242 4 4 8 10 10 LEU 1.819 2.217 2.027 4 4 8 11 11 PRO 1.846 1.717 1.792 4 3 7 12 12 GLY 1.166 .000 1.166 4 0 4 13 13 GLY .848 .000 .848 4 0 4 14 14 GLY .826 .000 .826 4 0 4 15 15 LEU .432 .551 .496 4 4 8 16 16 HIS .284 .706 .576 4 6 10 17 17 ARG .241 1.259 1.015 4 7 11 18 18 CYS .129 .160 .140 4 2 6 19 19 LEU .152 1.877 1.331 4 4 8 20 20 ALA .235 .290 .247 4 1 5 21 21 CYS .096 .176 .128 4 2 6 22 22 ALA .172 .148 .167 4 1 5 23 23 ARG .107 1.482 1.184 4 7 11 24 24 TYR .145 .647 .535 4 8 12 25 25 PHE .287 .847 .697 4 7 11 26 26 ILE .482 1.223 .930 4 4 8 27 27 ASP .196 .889 .644 4 4 8 28 28 SER .078 1.208 .700 4 2 6 29 29 THR .135 .151 .142 4 3 7 30 30 ASN .109 .352 .260 4 4 8 31 31 LEU .087 .120 .105 4 4 8 32 32 LYS .075 2.084 1.554 4 5 9 33 33 THR .069 .129 .099 4 3 7 34 34 HIS .047 .117 .096 4 6 10 35 35 PHE .219 .818 .665 4 7 11 36 36 ARG .234 3.760 3.003 4 7 11 37 37 SER .171 .486 .313 4 2 6 38 38 LYS .115 2.050 1.530 4 5 9 39 39 ASP .116 .908 .647 4 4 8 40 40 HIS .108 .232 .192 4 6 10 41 41 LYS .193 .505 .398 4 5 9 42 42 LYS .223 .946 .720 4 5 9 43 43 ARG .384 3.988 3.189 4 7 11 44 44 LEU .448 .804 .651 4 4 8 45 45 LYS .528 1.290 1.024 4 5 9 46 46 GLN .910 1.523 1.287 4 5 9 47 47 LEU 1.203 2.087 1.703 4 4 8 48 48 SER 1.316 1.854 1.517 4 2 6 49 49 VAL 2.307 3.995 3.143 4 3 7 50 50 GLU 2.751 3.964 3.477 4 5 9 51 51 PRO 4.860 4.919 4.885 4 3 7 52 52 TYR 7.181 8.783 8.283 4 8 12 53 53 SER 10.428 11.286 10.721 4 2 6 54 54 GLN 13.512 14.965 14.337 4 5 9 55 55 GLU 14.505 14.832 14.688 4 5 9 56 56 GLU 13.669 11.917 12.726 4 5 9 57 57 ALA 13.826 12.265 13.528 4 1 5 58 58 GLU 17.056 17.315 17.200 4 5 9 59 59 ARG 18.354 19.456 19.063 4 7 11 60 60 ALA 20.552 18.887 20.230 4 1 5 61 61 ALA 23.333 24.111 23.491 4 1 5 62 62 GLY 25.334 .000 25.334 4 0 4 63 63 MET 26.783 29.767 28.315 4 4 8 64 64 GLY 27.842 .000 27.842 4 0 4 65 65 SER 30.452 30.489 30.465 4 2 6 66 66 TYR 33.550 36.640 35.640 4 8 12 67 67 VAL 36.046 37.584 36.823 3 3 6 68 68 ZIN .000 .185 .185 0 1 1 ENDMDL Model RMS deviations: 11.0304 11.0088 11.0197 267 263 530 MODEL 19 1 1 ASP 5.277 6.632 5.993 4 4 8 2 2 PRO 4.405 4.332 4.374 4 3 7 3 3 ASN 4.034 6.476 5.395 4 4 8 4 4 ALA 1.893 1.875 1.890 4 1 5 5 5 GLU 1.907 3.437 2.860 4 5 9 6 6 PHE 1.269 1.039 1.128 4 7 11 7 7 ASP 1.066 1.652 1.390 4 4 8 8 8 PRO .733 .924 .820 4 3 7 9 9 ASP .754 1.187 .995 4 4 8 10 10 LEU 1.042 1.706 1.413 4 4 8 11 11 PRO 1.301 1.038 1.195 4 3 7 12 12 GLY 1.101 .000 1.101 4 0 4 13 13 GLY 1.151 .000 1.151 4 0 4 14 14 GLY .962 .000 .962 4 0 4 15 15 LEU .835 1.339 1.116 4 4 8 16 16 HIS .387 .899 .738 4 6 10 17 17 ARG .133 2.108 1.684 4 7 11 18 18 CYS .189 .066 .159 4 2 6 19 19 LEU .444 .906 .714 4 4 8 20 20 ALA .310 .178 .288 4 1 5 21 21 CYS .391 .240 .348 4 2 6 22 22 ALA .535 .631 .555 4 1 5 23 23 ARG .369 2.542 2.040 4 7 11 24 24 TYR .171 1.433 1.174 4 8 12 25 25 PHE .371 1.067 .880 4 7 11 26 26 ILE .599 1.188 .941 4 4 8 27 27 ASP .412 .942 .727 4 4 8 28 28 SER .301 .859 .554 4 2 6 29 29 THR .466 .784 .623 4 3 7 30 30 ASN .313 1.274 .928 4 4 8 31 31 LEU .264 .245 .254 4 4 8 32 32 LYS .301 1.503 1.138 4 5 9 33 33 THR .208 .249 .226 4 3 7 34 34 HIS .168 .164 .165 4 6 10 35 35 PHE .334 1.033 .848 4 7 11 36 36 ARG .558 1.808 1.481 4 7 11 37 37 SER .359 1.534 .933 4 2 6 38 38 LYS .339 .948 .742 4 5 9 39 39 ASP .465 2.337 1.685 4 4 8 40 40 HIS .214 .181 .195 4 6 10 41 41 LYS .223 .571 .451 4 5 9 42 42 LYS .543 1.521 1.190 4 5 9 43 43 ARG .936 2.656 2.192 4 7 11 44 44 LEU 1.393 1.901 1.666 4 4 8 45 45 LYS 1.822 2.760 2.389 4 5 9 46 46 GLN 2.506 2.113 2.296 4 5 9 47 47 LEU 2.902 3.703 3.327 4 4 8 48 48 SER 2.773 3.180 2.915 4 2 6 49 49 VAL 4.130 3.899 4.033 4 3 7 50 50 GLU 3.136 5.302 4.470 4 5 9 51 51 PRO 2.771 1.428 2.294 4 3 7 52 52 TYR 6.418 10.656 9.457 4 8 12 53 53 SER 9.886 10.610 10.133 4 2 6 54 54 GLN 13.370 14.643 14.091 4 5 9 55 55 GLU 17.474 19.344 18.536 4 5 9 56 56 GLU 16.857 16.327 16.565 4 5 9 57 57 ALA 15.775 14.124 15.459 4 1 5 58 58 GLU 18.708 20.321 19.621 4 5 9 59 59 ARG 21.660 25.448 24.140 4 7 11 60 60 ALA 23.287 21.227 22.890 4 1 5 61 61 ALA 25.735 27.213 26.037 4 1 5 62 62 GLY 26.500 .000 26.500 4 0 4 63 63 MET 30.573 32.301 31.449 4 4 8 64 64 GLY 34.862 .000 34.862 4 0 4 65 65 SER 37.122 35.252 36.509 4 2 6 66 66 TYR 41.311 45.231 43.963 4 8 12 67 67 VAL 44.372 43.466 43.922 3 3 6 68 68 ZIN .000 .132 .132 0 1 1 ENDMDL Model RMS deviations: 12.6856 12.8177 12.7513 267 263 530 MODEL 20 1 1 ASP 9.956 10.724 10.348 4 4 8 2 2 PRO 7.170 7.398 7.269 4 3 7 3 3 ASN 5.572 4.672 5.142 4 4 8 4 4 ALA 5.844 7.662 6.250 4 1 5 5 5 GLU 4.147 4.528 4.363 4 5 9 6 6 PHE 2.722 2.360 2.498 4 7 11 7 7 ASP 2.687 3.554 3.151 4 4 8 8 8 PRO 3.260 3.796 3.500 4 3 7 9 9 ASP 3.084 3.772 3.445 4 4 8 10 10 LEU 2.019 2.508 2.277 4 4 8 11 11 PRO 1.472 1.711 1.579 4 3 7 12 12 GLY .607 .000 .607 4 0 4 13 13 GLY 1.684 .000 1.684 4 0 4 14 14 GLY 1.082 .000 1.082 4 0 4 15 15 LEU .907 2.356 1.785 4 4 8 16 16 HIS .426 .557 .508 4 6 10 17 17 ARG .218 2.957 2.363 4 7 11 18 18 CYS .212 .309 .248 4 2 6 19 19 LEU .395 1.249 .926 4 4 8 20 20 ALA .542 .632 .561 4 1 5 21 21 CYS .381 .404 .389 4 2 6 22 22 ALA .287 .427 .320 4 1 5 23 23 ARG .233 2.413 1.930 4 7 11 24 24 TYR .242 1.036 .857 4 8 12 25 25 PHE .213 1.007 .813 4 7 11 26 26 ILE .292 1.027 .755 4 4 8 27 27 ASP .171 1.084 .776 4 4 8 28 28 SER .302 1.384 .836 4 2 6 29 29 THR .388 .363 .377 4 3 7 30 30 ASN .219 .860 .628 4 4 8 31 31 LEU .195 .206 .201 4 4 8 32 32 LYS .372 2.202 1.660 4 5 9 33 33 THR .513 .622 .562 4 3 7 34 34 HIS .358 .385 .375 4 6 10 35 35 PHE .177 1.046 .841 4 7 11 36 36 ARG .246 1.567 1.259 4 7 11 37 37 SER .257 .560 .386 4 2 6 38 38 LYS .589 3.602 2.713 4 5 9 39 39 ASP .503 2.440 1.762 4 4 8 40 40 HIS .230 .359 .314 4 6 10 41 41 LYS .325 1.809 1.366 4 5 9 42 42 LYS .294 1.114 .853 4 5 9 43 43 ARG .221 2.170 1.736 4 7 11 44 44 LEU .397 1.256 .931 4 4 8 45 45 LYS .623 2.091 1.613 4 5 9 46 46 GLN .758 1.439 1.186 4 5 9 47 47 LEU 1.078 1.741 1.448 4 4 8 48 48 SER 1.053 1.517 1.227 4 2 6 49 49 VAL 1.732 3.308 2.531 4 3 7 50 50 GLU 2.234 3.953 3.302 4 5 9 51 51 PRO 5.424 4.759 5.149 4 3 7 52 52 TYR 7.833 11.158 10.171 4 8 12 53 53 SER 11.646 10.314 11.220 4 2 6 54 54 GLN 14.456 16.746 15.769 4 5 9 55 55 GLU 15.490 16.201 15.889 4 5 9 56 56 GLU 14.727 11.331 12.951 4 5 9 57 57 ALA 16.985 16.204 16.832 4 1 5 58 58 GLU 20.976 19.857 20.362 4 5 9 59 59 ARG 22.635 23.219 23.008 4 7 11 60 60 ALA 26.469 27.264 26.630 4 1 5 61 61 ALA 28.252 29.962 28.602 4 1 5 62 62 GLY 30.611 .000 30.611 4 0 4 63 63 MET 32.397 33.977 33.196 4 4 8 64 64 GLY 35.564 .000 35.564 4 0 4 65 65 SER 39.693 40.089 39.825 4 2 6 66 66 TYR 42.901 44.944 44.273 4 8 12 67 67 VAL 46.395 47.755 47.080 3 3 6 68 68 ZIN .000 .379 .379 0 1 1 ENDMDL Model RMS deviations: 13.5233 13.0428 13.2870 267 263 530 ALL MODELS 1 1 ASP 9.278 10.158 9.728 80 80 160 2 2 PRO 8.024 9.030 8.470 80 60 140 3 3 ASN 6.615 7.463 7.052 80 80 160 4 4 ALA 5.290 6.615 5.581 80 20 100 5 5 GLU 3.237 3.791 3.555 80 100 180 6 6 PHE 2.456 2.384 2.411 80 140 220 7 7 ASP 1.918 2.334 2.136 80 80 160 8 8 PRO 2.206 2.578 2.372 80 60 140 9 9 ASP 1.990 2.500 2.259 80 80 160 10 10 LEU 1.312 1.773 1.559 80 80 160 11 11 PRO 1.283 1.238 1.264 80 60 140 12 12 GLY .746 .000 .746 80 0 80 13 13 GLY .973 .000 .973 80 0 80 14 14 GLY .842 .000 .842 80 0 80 15 15 LEU .729 1.479 1.166 80 80 160 16 16 HIS .372 .716 .603 80 120 200 17 17 ARG .292 1.333 1.078 80 140 220 18 18 CYS .256 .257 .256 80 40 120 19 19 LEU .466 1.567 1.156 80 80 160 20 20 ALA .499 .564 .513 80 20 100 21 21 CYS .396 .329 .375 80 40 120 22 22 ALA .327 .436 .352 80 20 100 23 23 ARG .281 2.633 2.107 80 140 220 24 24 TYR .421 1.182 .995 80 160 240 25 25 PHE .439 .927 .785 80 140 220 26 26 ILE .532 1.246 .958 80 80 160 27 27 ASP .373 1.520 1.107 80 80 160 28 28 SER .334 .951 .613 80 40 120 29 29 THR .335 .528 .428 80 60 140 30 30 ASN .275 .915 .675 80 80 160 31 31 LEU .209 .221 .215 80 80 160 32 32 LYS .344 1.554 1.181 80 100 180 33 33 THR .413 .489 .447 80 60 140 34 34 HIS .394 .306 .344 80 120 200 35 35 PHE .465 .969 .822 80 140 220 36 36 ARG .657 2.436 1.983 80 140 220 37 37 SER .413 1.068 .703 80 40 120 38 38 LYS .469 2.106 1.600 80 100 180 39 39 ASP .490 1.676 1.235 80 80 160 40 40 HIS .282 .298 .292 80 120 200 41 41 LYS .507 1.201 .957 80 100 180 42 42 LYS .748 1.630 1.313 80 100 180 43 43 ARG .956 2.700 2.230 80 140 220 44 44 LEU 1.232 1.367 1.301 80 80 160 45 45 LYS 1.651 2.497 2.162 80 100 180 46 46 GLN 2.060 2.437 2.277 80 100 180 47 47 LEU 2.358 2.441 2.400 80 80 160 48 48 SER 2.724 2.928 2.793 80 40 120 49 49 VAL 3.497 4.509 3.962 80 60 140 50 50 GLU 4.542 6.364 5.628 80 100 180 51 51 PRO 6.230 5.604 5.970 80 60 140 52 52 TYR 8.522 10.584 9.944 80 160 240 53 53 SER 10.944 10.898 10.928 80 40 120 54 54 GLN 13.422 15.337 14.517 80 100 180 55 55 GLU 14.806 15.321 15.094 80 100 180 56 56 GLU 14.677 13.449 14.008 80 100 180 57 57 ALA 15.462 14.799 15.332 80 20 100 58 58 GLU 18.051 18.354 18.220 80 100 180 59 59 ARG 19.708 20.485 20.206 80 140 220 60 60 ALA 22.046 21.466 21.931 80 20 100 61 61 ALA 24.006 24.315 24.068 80 20 100 62 62 GLY 25.636 .000 25.636 80 0 80 63 63 MET 28.053 29.137 28.600 80 80 160 64 64 GLY 30.143 .000 30.143 80 0 80 65 65 SER 32.262 32.039 32.187 80 40 120 66 66 TYR 34.699 36.451 35.876 80 160 240 67 67 VAL 36.885 37.590 37.239 60 60 120 68 68 ZIN .000 .301 .301 0 20 20 ENDMDL Overall RMS deviation: 11.4800 11.1122 11.2990 5340 5260 10600