MODEL 1 1 1 ASP 12.021 11.996 12.009 4 4 8 2 2 PRO 9.116 8.635 8.913 4 3 7 3 3 ASN 7.683 8.364 8.031 4 4 8 4 4 ALA 5.197 6.810 5.557 4 1 5 5 5 GLU 2.111 2.425 2.291 4 5 9 6 6 PHE 1.588 1.037 1.265 4 7 11 7 7 ASP .898 1.648 1.327 4 4 8 8 8 PRO 1.121 1.454 1.275 4 3 7 9 9 ASP 1.162 1.758 1.490 4 4 8 10 10 LEU .763 1.569 1.234 4 4 8 11 11 PRO 1.206 .536 .977 4 3 7 12 12 GLY .820 .000 .820 4 0 4 13 13 GLY .535 .000 .535 4 0 4 14 14 GLY .462 .000 .462 4 0 4 15 15 LEU .668 2.628 1.917 4 4 8 16 16 HIS .265 .508 .427 4 6 10 17 17 ARG .200 .777 .631 4 7 11 18 18 CYS .219 .279 .241 4 2 6 19 19 LEU .398 .501 .453 4 4 8 20 20 ALA .596 .687 .616 4 1 5 21 21 CYS .518 .526 .521 4 2 6 22 22 ALA .273 .259 .270 4 1 5 23 23 ARG .218 1.200 .966 4 7 11 24 24 TYR .216 1.219 1.003 4 8 12 25 25 PHE .333 .995 .819 4 7 11 26 26 ILE .499 1.851 1.355 4 4 8 27 27 ASP .433 1.672 1.221 4 4 8 28 28 SER .341 .422 .370 4 2 6 29 29 THR .139 .214 .175 4 3 7 30 30 ASN .145 .377 .286 4 4 8 31 31 LEU .106 .259 .198 4 4 8 32 32 LYS .251 2.631 1.968 4 5 9 33 33 THR .368 .351 .361 4 3 7 34 34 HIS .510 .343 .418 4 6 10 35 35 PHE .607 .927 .825 4 7 11 36 36 ARG .984 2.811 2.319 4 7 11 37 37 SER .663 1.203 .880 4 2 6 38 38 LYS .336 1.085 .839 4 5 9 39 39 ASP .660 1.410 1.101 4 4 8 40 40 HIS .416 .259 .331 4 6 10 41 41 LYS .686 .909 .818 4 5 9 42 42 LYS 1.009 1.224 1.133 4 5 9 43 43 ARG 1.060 2.446 2.053 4 7 11 44 44 LEU 1.231 1.104 1.169 4 4 8 45 45 LYS 1.871 2.587 2.296 4 5 9 46 46 GLN 2.136 2.227 2.187 4 5 9 47 47 LEU 2.058 1.583 1.836 4 4 8 48 48 SER 2.546 3.238 2.795 4 2 6 49 49 VAL 3.257 3.492 3.360 4 3 7 50 50 GLU 5.711 7.278 6.628 4 5 9 51 51 PRO 8.108 6.666 7.524 4 3 7 52 52 TYR 11.288 15.174 13.999 4 8 12 53 53 SER 14.903 13.615 14.486 4 2 6 54 54 GLN 18.391 21.071 19.924 4 5 9 55 55 GLU 19.111 18.477 18.761 4 5 9 56 56 GLU 20.402 17.374 18.780 4 5 9 57 57 ALA 22.065 22.062 22.064 4 1 5 58 58 GLU 24.687 25.495 25.139 4 5 9 59 59 ARG 26.887 23.416 24.735 4 7 11 60 60 ALA 29.662 31.125 29.960 4 1 5 61 61 ALA 29.355 28.271 29.141 4 1 5 62 62 GLY 32.342 .000 32.342 4 0 4 63 63 MET 34.707 37.445 36.102 4 4 8 64 64 GLY 37.034 .000 37.034 4 0 4 65 65 SER 40.608 40.258 40.492 4 2 6 66 66 TYR 43.025 45.885 44.952 4 8 12 67 67 VAL 45.784 47.488 46.644 3 3 6 68 68 ZIN .000 .464 .464 0 1 1 ENDMDL Model RMS deviations: 14.5796 13.9854 14.2878 267 263 530 MODEL 2 1 1 ASP 14.877 14.741 14.809 4 4 8 2 2 PRO 11.440 12.667 11.981 4 3 7 3 3 ASN 7.836 6.444 7.174 4 4 8 4 4 ALA 5.920 8.044 6.401 4 1 5 5 5 GLU 2.350 2.768 2.591 4 5 9 6 6 PHE 1.098 1.004 1.039 4 7 11 7 7 ASP 1.262 1.824 1.569 4 4 8 8 8 PRO 1.096 1.318 1.196 4 3 7 9 9 ASP 1.092 1.405 1.258 4 4 8 10 10 LEU .780 1.567 1.238 4 4 8 11 11 PRO .938 1.069 .996 4 3 7 12 12 GLY .707 .000 .707 4 0 4 13 13 GLY .539 .000 .539 4 0 4 14 14 GLY .425 .000 .425 4 0 4 15 15 LEU .605 .743 .678 4 4 8 16 16 HIS .551 1.039 .877 4 6 10 17 17 ARG .303 1.200 .975 4 7 11 18 18 CYS .147 .187 .161 4 2 6 19 19 LEU .404 1.186 .886 4 4 8 20 20 ALA .235 .246 .237 4 1 5 21 21 CYS .232 .160 .210 4 2 6 22 22 ALA .485 .498 .488 4 1 5 23 23 ARG .443 1.850 1.499 4 7 11 24 24 TYR .460 1.150 .976 4 8 12 25 25 PHE .281 1.002 .817 4 7 11 26 26 ILE .307 1.292 .939 4 4 8 27 27 ASP .314 1.387 1.006 4 4 8 28 28 SER .230 .563 .375 4 2 6 29 29 THR .174 .289 .230 4 3 7 30 30 ASN .273 .688 .523 4 4 8 31 31 LEU .216 .384 .312 4 4 8 32 32 LYS .204 1.446 1.086 4 5 9 33 33 THR .391 .460 .421 4 3 7 34 34 HIS .529 .663 .613 4 6 10 35 35 PHE .510 .864 .755 4 7 11 36 36 ARG .895 2.203 1.838 4 7 11 37 37 SER .625 1.002 .772 4 2 6 38 38 LYS .425 .740 .620 4 5 9 39 39 ASP .603 1.256 .985 4 4 8 40 40 HIS .470 .209 .339 4 6 10 41 41 LYS .617 1.377 1.106 4 5 9 42 42 LYS .778 .829 .807 4 5 9 43 43 ARG 1.130 2.112 1.817 4 7 11 44 44 LEU 1.383 .958 1.190 4 4 8 45 45 LYS 1.899 1.948 1.926 4 5 9 46 46 GLN 2.390 2.881 2.674 4 5 9 47 47 LEU 2.620 1.953 2.310 4 4 8 48 48 SER 3.762 3.154 3.571 4 2 6 49 49 VAL 5.128 6.228 5.626 4 3 7 50 50 GLU 5.343 2.970 4.194 4 5 9 51 51 PRO 6.725 5.570 6.256 4 3 7 52 52 TYR 9.490 10.712 10.321 4 8 12 53 53 SER 12.891 12.735 12.839 4 2 6 54 54 GLN 16.132 17.681 17.010 4 5 9 55 55 GLU 17.178 17.102 17.136 4 5 9 56 56 GLU 18.694 17.901 18.258 4 5 9 57 57 ALA 20.035 19.766 19.982 4 1 5 58 58 GLU 22.140 20.969 21.497 4 5 9 59 59 ARG 23.811 26.653 25.656 4 7 11 60 60 ALA 25.121 23.321 24.771 4 1 5 61 61 ALA 25.276 27.310 25.696 4 1 5 62 62 GLY 24.269 .000 24.269 4 0 4 63 63 MET 25.937 27.447 26.702 4 4 8 64 64 GLY 28.563 .000 28.563 4 0 4 65 65 SER 30.349 31.682 30.800 4 2 6 66 66 TYR 32.668 34.314 33.775 4 8 12 67 67 VAL 33.620 35.005 34.320 3 3 6 68 68 ZIN .000 .165 .165 0 1 1 ENDMDL Model RMS deviations: 11.8697 11.5442 11.7093 267 263 530 MODEL 3 1 1 ASP 4.303 5.499 4.937 4 4 8 2 2 PRO 3.797 5.314 4.510 4 3 7 3 3 ASN 2.877 3.638 3.279 4 4 8 4 4 ALA 1.922 2.967 2.172 4 1 5 5 5 GLU 1.175 2.612 2.099 4 5 9 6 6 PHE .903 1.428 1.263 4 7 11 7 7 ASP .710 1.200 .985 4 4 8 8 8 PRO .943 1.091 1.009 4 3 7 9 9 ASP .981 1.531 1.286 4 4 8 10 10 LEU .826 1.309 1.094 4 4 8 11 11 PRO .834 .655 .762 4 3 7 12 12 GLY .550 .000 .550 4 0 4 13 13 GLY .422 .000 .422 4 0 4 14 14 GLY .256 .000 .256 4 0 4 15 15 LEU .534 .776 .666 4 4 8 16 16 HIS .441 .860 .722 4 6 10 17 17 ARG .181 .671 .546 4 7 11 18 18 CYS .170 .203 .182 4 2 6 19 19 LEU .279 1.111 .810 4 4 8 20 20 ALA .361 .383 .365 4 1 5 21 21 CYS .303 .288 .298 4 2 6 22 22 ALA .253 .291 .261 4 1 5 23 23 ARG .138 2.488 1.986 4 7 11 24 24 TYR .230 1.122 .926 4 8 12 25 25 PHE .432 .907 .769 4 7 11 26 26 ILE .380 1.138 .848 4 4 8 27 27 ASP .268 1.500 1.077 4 4 8 28 28 SER .210 .402 .289 4 2 6 29 29 THR .167 .220 .192 4 3 7 30 30 ASN .168 .336 .266 4 4 8 31 31 LEU .089 .127 .110 4 4 8 32 32 LYS .218 1.316 .991 4 5 9 33 33 THR .292 .377 .331 4 3 7 34 34 HIS .331 .284 .304 4 6 10 35 35 PHE .259 .839 .687 4 7 11 36 36 ARG .394 1.875 1.514 4 7 11 37 37 SER .256 1.376 .821 4 2 6 38 38 LYS .308 2.421 1.816 4 5 9 39 39 ASP .289 .898 .667 4 4 8 40 40 HIS .153 .148 .150 4 6 10 41 41 LYS .296 .669 .537 4 5 9 42 42 LYS .327 .777 .619 4 5 9 43 43 ARG .241 1.091 .883 4 7 11 44 44 LEU .559 .650 .606 4 4 8 45 45 LYS .714 2.206 1.712 4 5 9 46 46 GLN .685 2.214 1.712 4 5 9 47 47 LEU .800 .922 .863 4 4 8 48 48 SER 1.060 1.322 1.154 4 2 6 49 49 VAL 1.625 2.127 1.857 4 3 7 50 50 GLU 3.042 4.862 4.153 4 5 9 51 51 PRO 4.358 4.495 4.417 4 3 7 52 52 TYR 6.403 8.838 8.108 4 8 12 53 53 SER 7.769 6.885 7.486 4 2 6 54 54 GLN 10.044 13.168 11.881 4 5 9 55 55 GLU 11.782 11.528 11.642 4 5 9 56 56 GLU 13.288 10.722 11.930 4 5 9 57 57 ALA 13.908 13.231 13.775 4 1 5 58 58 GLU 16.772 16.021 16.359 4 5 9 59 59 ARG 19.212 21.616 20.774 4 7 11 60 60 ALA 22.221 22.877 22.354 4 1 5 61 61 ALA 24.153 23.712 24.065 4 1 5 62 62 GLY 25.915 .000 25.915 4 0 4 63 63 MET 28.880 28.928 28.904 4 4 8 64 64 GLY 30.299 .000 30.299 4 0 4 65 65 SER 30.395 28.101 29.650 4 2 6 66 66 TYR 33.073 34.804 34.237 4 8 12 67 67 VAL 32.239 31.356 31.801 3 3 6 68 68 ZIN .000 .267 .267 0 1 1 ENDMDL Model RMS deviations: 10.7733 10.1283 10.4582 267 263 530 MODEL 4 1 1 ASP 7.762 7.769 7.765 4 4 8 2 2 PRO 7.682 9.521 8.519 4 3 7 3 3 ASN 6.151 7.605 6.916 4 4 8 4 4 ALA 3.169 4.044 3.363 4 1 5 5 5 GLU .996 1.576 1.349 4 5 9 6 6 PHE .829 1.097 1.008 4 7 11 7 7 ASP .623 1.168 .936 4 4 8 8 8 PRO .971 1.420 1.185 4 3 7 9 9 ASP .932 1.836 1.456 4 4 8 10 10 LEU .406 1.314 .973 4 4 8 11 11 PRO 1.166 .641 .977 4 3 7 12 12 GLY .377 .000 .377 4 0 4 13 13 GLY .259 .000 .259 4 0 4 14 14 GLY .392 .000 .392 4 0 4 15 15 LEU .396 .824 .646 4 4 8 16 16 HIS .233 .127 .177 4 6 10 17 17 ARG .113 .637 .513 4 7 11 18 18 CYS .124 .189 .149 4 2 6 19 19 LEU .148 1.209 .861 4 4 8 20 20 ALA .239 .223 .236 4 1 5 21 21 CYS .286 .237 .270 4 2 6 22 22 ALA .122 .126 .123 4 1 5 23 23 ARG .190 2.400 1.918 4 7 11 24 24 TYR .218 .661 .554 4 8 12 25 25 PHE .233 .853 .695 4 7 11 26 26 ILE .229 1.050 .760 4 4 8 27 27 ASP .302 1.185 .864 4 4 8 28 28 SER .300 .431 .349 4 2 6 29 29 THR .217 .434 .328 4 3 7 30 30 ASN .194 .331 .271 4 4 8 31 31 LEU .162 .234 .201 4 4 8 32 32 LYS .127 .886 .666 4 5 9 33 33 THR .185 .283 .232 4 3 7 34 34 HIS .268 .285 .278 4 6 10 35 35 PHE .278 .823 .677 4 7 11 36 36 ARG .378 1.243 1.017 4 7 11 37 37 SER .283 1.193 .727 4 2 6 38 38 LYS .217 3.020 2.256 4 5 9 39 39 ASP .306 1.284 .934 4 4 8 40 40 HIS .214 .154 .180 4 6 10 41 41 LYS .199 1.053 .796 4 5 9 42 42 LYS .319 .640 .522 4 5 9 43 43 ARG .507 2.559 2.064 4 7 11 44 44 LEU .725 .731 .728 4 4 8 45 45 LYS .881 2.647 2.058 4 5 9 46 46 GLN 1.177 2.387 1.944 4 5 9 47 47 LEU 1.580 1.567 1.574 4 4 8 48 48 SER 1.774 2.178 1.918 4 2 6 49 49 VAL 2.235 2.729 2.459 4 3 7 50 50 GLU 3.733 4.607 4.241 4 5 9 51 51 PRO 5.013 4.876 4.955 4 3 7 52 52 TYR 7.652 10.135 9.381 4 8 12 53 53 SER 9.999 9.656 9.886 4 2 6 54 54 GLN 12.245 14.641 13.628 4 5 9 55 55 GLU 12.220 10.649 11.374 4 5 9 56 56 GLU 13.798 14.003 13.912 4 5 9 57 57 ALA 15.499 15.190 15.437 4 1 5 58 58 GLU 18.103 20.219 19.308 4 5 9 59 59 ARG 20.160 19.997 20.056 4 7 11 60 60 ALA 22.615 22.789 22.650 4 1 5 61 61 ALA 24.359 24.380 24.363 4 1 5 62 62 GLY 25.957 .000 25.957 4 0 4 63 63 MET 28.371 31.037 29.734 4 4 8 64 64 GLY 30.968 .000 30.968 4 0 4 65 65 SER 34.079 34.478 34.213 4 2 6 66 66 TYR 36.234 38.656 37.866 4 8 12 67 67 VAL 37.378 39.411 38.408 3 3 6 68 68 ZIN .000 .237 .237 0 1 1 ENDMDL Model RMS deviations: 11.5563 11.3635 11.4611 267 263 530 MODEL 5 1 1 ASP 7.057 5.813 6.465 4 4 8 2 2 PRO 4.546 4.352 4.464 4 3 7 3 3 ASN 4.452 6.239 5.420 4 4 8 4 4 ALA 3.172 3.441 3.228 4 1 5 5 5 GLU 3.078 5.009 4.260 4 5 9 6 6 PHE 2.532 2.747 2.671 4 7 11 7 7 ASP 1.684 1.586 1.635 4 4 8 8 8 PRO 1.488 1.621 1.547 4 3 7 9 9 ASP .979 1.601 1.327 4 4 8 10 10 LEU .653 1.272 1.011 4 4 8 11 11 PRO .559 .336 .476 4 3 7 12 12 GLY .829 .000 .829 4 0 4 13 13 GLY .736 .000 .736 4 0 4 14 14 GLY 1.057 .000 1.057 4 0 4 15 15 LEU .517 1.745 1.287 4 4 8 16 16 HIS .332 .380 .362 4 6 10 17 17 ARG .159 2.085 1.666 4 7 11 18 18 CYS .117 .123 .119 4 2 6 19 19 LEU .261 .989 .723 4 4 8 20 20 ALA .298 .372 .314 4 1 5 21 21 CYS .222 .168 .206 4 2 6 22 22 ALA .155 .290 .189 4 1 5 23 23 ARG .167 2.212 1.768 4 7 11 24 24 TYR .265 1.323 1.091 4 8 12 25 25 PHE .234 .851 .693 4 7 11 26 26 ILE .206 1.171 .841 4 4 8 27 27 ASP .118 1.213 .862 4 4 8 28 28 SER .155 .278 .205 4 2 6 29 29 THR .131 .143 .136 4 3 7 30 30 ASN .205 .511 .389 4 4 8 31 31 LEU .266 .363 .318 4 4 8 32 32 LYS .181 2.166 1.619 4 5 9 33 33 THR .234 .325 .277 4 3 7 34 34 HIS .261 .229 .243 4 6 10 35 35 PHE .113 .850 .682 4 7 11 36 36 ARG .367 1.261 1.030 4 7 11 37 37 SER .297 .665 .454 4 2 6 38 38 LYS .186 1.242 .934 4 5 9 39 39 ASP .148 .629 .457 4 4 8 40 40 HIS .094 .155 .134 4 6 10 41 41 LYS .158 1.385 1.038 4 5 9 42 42 LYS .213 .904 .688 4 5 9 43 43 ARG .203 1.035 .835 4 7 11 44 44 LEU .343 1.636 1.182 4 4 8 45 45 LYS .566 3.255 2.455 4 5 9 46 46 GLN .766 1.904 1.508 4 5 9 47 47 LEU 1.021 1.535 1.303 4 4 8 48 48 SER 1.823 1.573 1.743 4 2 6 49 49 VAL 2.248 2.228 2.239 4 3 7 50 50 GLU 3.257 3.678 3.497 4 5 9 51 51 PRO 5.584 4.963 5.327 4 3 7 52 52 TYR 5.646 8.811 7.898 4 8 12 53 53 SER 7.845 7.502 7.732 4 2 6 54 54 GLN 9.981 12.292 11.323 4 5 9 55 55 GLU 10.299 10.262 10.279 4 5 9 56 56 GLU 12.240 11.603 11.890 4 5 9 57 57 ALA 13.134 13.847 13.280 4 1 5 58 58 GLU 15.567 16.088 15.859 4 5 9 59 59 ARG 17.063 16.860 16.934 4 7 11 60 60 ALA 20.195 19.706 20.098 4 1 5 61 61 ALA 22.018 22.095 22.034 4 1 5 62 62 GLY 23.871 .000 23.871 4 0 4 63 63 MET 25.504 27.511 26.527 4 4 8 64 64 GLY 27.624 .000 27.624 4 0 4 65 65 SER 30.506 29.783 30.267 4 2 6 66 66 TYR 32.720 34.720 34.066 4 8 12 67 67 VAL 34.698 36.282 35.499 3 3 6 68 68 ZIN .000 .182 .182 0 1 1 ENDMDL Model RMS deviations: 10.3238 10.0279 10.1780 267 263 530 MODEL 6 1 1 ASP 9.061 11.082 10.122 4 4 8 2 2 PRO 6.374 6.088 6.253 4 3 7 3 3 ASN 4.995 5.559 5.284 4 4 8 4 4 ALA 3.398 4.928 3.754 4 1 5 5 5 GLU 1.406 2.661 2.194 4 5 9 6 6 PHE 1.548 2.247 2.021 4 7 11 7 7 ASP 1.460 1.285 1.375 4 4 8 8 8 PRO 2.237 2.785 2.486 4 3 7 9 9 ASP 2.123 2.281 2.204 4 4 8 10 10 LEU 1.148 1.082 1.115 4 4 8 11 11 PRO .799 .581 .714 4 3 7 12 12 GLY .643 .000 .643 4 0 4 13 13 GLY .725 .000 .725 4 0 4 14 14 GLY .540 .000 .540 4 0 4 15 15 LEU .160 .917 .658 4 4 8 16 16 HIS .115 .251 .208 4 6 10 17 17 ARG .127 .831 .668 4 7 11 18 18 CYS .123 .184 .147 4 2 6 19 19 LEU .199 1.231 .882 4 4 8 20 20 ALA .267 .274 .268 4 1 5 21 21 CYS .265 .226 .253 4 2 6 22 22 ALA .163 .250 .184 4 1 5 23 23 ARG .172 1.839 1.471 4 7 11 24 24 TYR .264 1.012 .840 4 8 12 25 25 PHE .266 .824 .677 4 7 11 26 26 ILE .223 .924 .672 4 4 8 27 27 ASP .223 .935 .680 4 4 8 28 28 SER .141 .392 .254 4 2 6 29 29 THR .136 .338 .244 4 3 7 30 30 ASN .226 2.339 1.662 4 4 8 31 31 LEU .148 .153 .150 4 4 8 32 32 LYS .196 1.846 1.382 4 5 9 33 33 THR .340 .514 .423 4 3 7 34 34 HIS .221 .246 .237 4 6 10 35 35 PHE .204 1.007 .813 4 7 11 36 36 ARG .296 2.038 1.636 4 7 11 37 37 SER .230 .759 .477 4 2 6 38 38 LYS .262 .875 .675 4 5 9 39 39 ASP .388 1.442 1.056 4 4 8 40 40 HIS .239 .278 .263 4 6 10 41 41 LYS .223 .784 .603 4 5 9 42 42 LYS .337 1.750 1.324 4 5 9 43 43 ARG .357 1.816 1.465 4 7 11 44 44 LEU .500 .591 .548 4 4 8 45 45 LYS .871 1.804 1.465 4 5 9 46 46 GLN 1.321 1.333 1.328 4 5 9 47 47 LEU 1.338 1.518 1.431 4 4 8 48 48 SER 1.539 1.510 1.530 4 2 6 49 49 VAL 2.437 1.972 2.250 4 3 7 50 50 GLU 4.541 6.307 5.591 4 5 9 51 51 PRO 7.266 5.909 6.718 4 3 7 52 52 TYR 10.622 14.124 13.062 4 8 12 53 53 SER 14.772 14.419 14.655 4 2 6 54 54 GLN 18.966 21.231 20.255 4 5 9 55 55 GLU 19.979 20.268 20.140 4 5 9 56 56 GLU 20.746 17.545 19.034 4 5 9 57 57 ALA 22.401 21.126 22.152 4 1 5 58 58 GLU 26.036 28.500 27.432 4 5 9 59 59 ARG 26.296 28.636 27.808 4 7 11 60 60 ALA 27.572 25.788 27.224 4 1 5 61 61 ALA 30.262 28.588 29.935 4 1 5 62 62 GLY 31.305 .000 31.305 4 0 4 63 63 MET 33.247 30.893 32.092 4 4 8 64 64 GLY 34.235 .000 34.235 4 0 4 65 65 SER 34.699 32.721 34.052 4 2 6 66 66 TYR 34.879 38.884 37.597 4 8 12 67 67 VAL 35.092 36.257 35.679 3 3 6 68 68 ZIN .000 .281 .281 0 1 1 ENDMDL Model RMS deviations: 13.3718 12.7883 13.0855 267 263 530 MODEL 7 1 1 ASP 11.298 11.247 11.273 4 4 8 2 2 PRO 10.518 12.883 11.591 4 3 7 3 3 ASN 8.298 9.632 8.990 4 4 8 4 4 ALA 5.300 7.455 5.796 4 1 5 5 5 GLU 2.012 4.510 3.619 4 5 9 6 6 PHE 1.583 1.412 1.476 4 7 11 7 7 ASP 1.154 1.693 1.449 4 4 8 8 8 PRO 1.919 2.515 2.194 4 3 7 9 9 ASP 2.102 2.541 2.332 4 4 8 10 10 LEU 1.087 1.754 1.459 4 4 8 11 11 PRO 1.138 .971 1.070 4 3 7 12 12 GLY .561 .000 .561 4 0 4 13 13 GLY .523 .000 .523 4 0 4 14 14 GLY .675 .000 .675 4 0 4 15 15 LEU .599 .810 .713 4 4 8 16 16 HIS .218 .174 .193 4 6 10 17 17 ARG .096 .655 .525 4 7 11 18 18 CYS .235 .307 .261 4 2 6 19 19 LEU .434 .860 .681 4 4 8 20 20 ALA .496 .552 .507 4 1 5 21 21 CYS .324 .319 .322 4 2 6 22 22 ALA .265 .427 .304 4 1 5 23 23 ARG .238 .989 .802 4 7 11 24 24 TYR .284 1.030 .857 4 8 12 25 25 PHE .084 1.000 .799 4 7 11 26 26 ILE .132 .856 .613 4 4 8 27 27 ASP .177 1.005 .721 4 4 8 28 28 SER .164 .213 .182 4 2 6 29 29 THR .092 .188 .141 4 3 7 30 30 ASN .090 .396 .287 4 4 8 31 31 LEU .102 .237 .182 4 4 8 32 32 LYS .160 1.320 .990 4 5 9 33 33 THR .378 .587 .479 4 3 7 34 34 HIS .421 .400 .409 4 6 10 35 35 PHE .162 .821 .662 4 7 11 36 36 ARG .332 4.414 3.527 4 7 11 37 37 SER .263 .698 .457 4 2 6 38 38 LYS .312 1.107 .851 4 5 9 39 39 ASP .303 .991 .733 4 4 8 40 40 HIS .154 .116 .132 4 6 10 41 41 LYS .141 .568 .434 4 5 9 42 42 LYS .227 .808 .621 4 5 9 43 43 ARG .229 2.963 2.367 4 7 11 44 44 LEU .487 .997 .785 4 4 8 45 45 LYS .490 1.388 1.085 4 5 9 46 46 GLN .409 1.220 .949 4 5 9 47 47 LEU .597 2.571 1.866 4 4 8 48 48 SER 1.393 .849 1.239 4 2 6 49 49 VAL 2.756 2.791 2.771 4 3 7 50 50 GLU 4.027 5.459 4.875 4 5 9 51 51 PRO 6.104 4.946 5.637 4 3 7 52 52 TYR 7.719 9.086 8.655 4 8 12 53 53 SER 10.473 11.865 10.956 4 2 6 54 54 GLN 13.130 15.904 14.736 4 5 9 55 55 GLU 10.789 10.177 10.453 4 5 9 56 56 GLU 12.069 8.909 10.432 4 5 9 57 57 ALA 13.863 13.573 13.805 4 1 5 58 58 GLU 16.660 18.467 17.687 4 5 9 59 59 ARG 16.779 16.048 16.318 4 7 11 60 60 ALA 19.048 17.691 18.785 4 1 5 61 61 ALA 21.843 23.108 22.102 4 1 5 62 62 GLY 22.040 .000 22.040 4 0 4 63 63 MET 23.602 24.916 24.268 4 4 8 64 64 GLY 25.999 .000 25.999 4 0 4 65 65 SER 28.384 29.312 28.697 4 2 6 66 66 TYR 30.679 28.336 29.138 4 8 12 67 67 VAL 32.843 33.615 33.231 3 3 6 68 68 ZIN .000 .434 .434 0 1 1 ENDMDL Model RMS deviations: 10.1601 9.5243 9.8497 267 263 530 MODEL 8 1 1 ASP 9.165 8.177 8.685 4 4 8 2 2 PRO 8.284 9.704 8.920 4 3 7 3 3 ASN 7.128 6.552 6.846 4 4 8 4 4 ALA 6.177 7.642 6.496 4 1 5 5 5 GLU 3.778 2.263 3.031 4 5 9 6 6 PHE 2.485 2.453 2.464 4 7 11 7 7 ASP 1.860 2.490 2.198 4 4 8 8 8 PRO 1.802 2.533 2.146 4 3 7 9 9 ASP 1.460 1.881 1.684 4 4 8 10 10 LEU .579 2.323 1.693 4 4 8 11 11 PRO .977 1.028 .999 4 3 7 12 12 GLY 1.894 .000 1.894 4 0 4 13 13 GLY .923 .000 .923 4 0 4 14 14 GLY .690 .000 .690 4 0 4 15 15 LEU .732 1.796 1.371 4 4 8 16 16 HIS .304 .653 .541 4 6 10 17 17 ARG .145 1.094 .877 4 7 11 18 18 CYS .128 .093 .118 4 2 6 19 19 LEU .330 1.738 1.251 4 4 8 20 20 ALA .271 .265 .270 4 1 5 21 21 CYS .265 .218 .251 4 2 6 22 22 ALA .252 .331 .270 4 1 5 23 23 ARG .241 1.549 1.245 4 7 11 24 24 TYR .349 1.371 1.137 4 8 12 25 25 PHE .527 .874 .766 4 7 11 26 26 ILE .280 1.069 .782 4 4 8 27 27 ASP .254 1.038 .755 4 4 8 28 28 SER .185 .299 .230 4 2 6 29 29 THR .128 .356 .252 4 3 7 30 30 ASN .201 .347 .284 4 4 8 31 31 LEU .153 .157 .155 4 4 8 32 32 LYS .123 .938 .704 4 5 9 33 33 THR .272 .290 .280 4 3 7 34 34 HIS .370 .397 .387 4 6 10 35 35 PHE .364 .852 .714 4 7 11 36 36 ARG .636 2.446 1.989 4 7 11 37 37 SER .429 .703 .536 4 2 6 38 38 LYS .260 1.978 1.484 4 5 9 39 39 ASP .459 1.273 .957 4 4 8 40 40 HIS .294 .116 .207 4 6 10 41 41 LYS .369 1.768 1.341 4 5 9 42 42 LYS .553 1.343 1.067 4 5 9 43 43 ARG .829 3.138 2.553 4 7 11 44 44 LEU 1.037 .947 .993 4 4 8 45 45 LYS 1.549 3.315 2.678 4 5 9 46 46 GLN 1.781 3.318 2.743 4 5 9 47 47 LEU 1.745 1.323 1.548 4 4 8 48 48 SER 2.792 2.326 2.646 4 2 6 49 49 VAL 1.608 1.841 1.712 4 3 7 50 50 GLU 3.491 3.019 3.238 4 5 9 51 51 PRO 6.687 6.456 6.589 4 3 7 52 52 TYR 9.765 12.517 11.672 4 8 12 53 53 SER 12.760 12.651 12.724 4 2 6 54 54 GLN 14.478 17.753 16.379 4 5 9 55 55 GLU 15.370 16.153 15.810 4 5 9 56 56 GLU 15.460 12.408 13.848 4 5 9 57 57 ALA 16.154 14.718 15.877 4 1 5 58 58 GLU 19.035 21.008 20.155 4 5 9 59 59 ARG 20.907 21.199 21.094 4 7 11 60 60 ALA 23.982 23.484 23.883 4 1 5 61 61 ALA 26.655 25.830 26.492 4 1 5 62 62 GLY 29.367 .000 29.367 4 0 4 63 63 MET 33.083 34.014 33.551 4 4 8 64 64 GLY 36.342 .000 36.342 4 0 4 65 65 SER 39.630 39.914 39.725 4 2 6 66 66 TYR 43.381 43.915 43.738 4 8 12 67 67 VAL 44.421 44.038 44.230 3 3 6 68 68 ZIN .000 .193 .193 0 1 1 ENDMDL Model RMS deviations: 13.3280 12.7228 13.0312 267 263 530 MODEL 9 1 1 ASP 2.889 3.391 3.150 4 4 8 2 2 PRO 4.188 3.536 3.922 4 3 7 3 3 ASN 6.546 9.186 7.976 4 4 8 4 4 ALA 5.073 6.804 5.464 4 1 5 5 5 GLU 2.472 3.343 2.987 4 5 9 6 6 PHE 2.015 2.071 2.051 4 7 11 7 7 ASP .474 1.304 .981 4 4 8 8 8 PRO .649 .535 .603 4 3 7 9 9 ASP .890 1.756 1.392 4 4 8 10 10 LEU .584 1.312 1.015 4 4 8 11 11 PRO .856 .694 .791 4 3 7 12 12 GLY .647 .000 .647 4 0 4 13 13 GLY .717 .000 .717 4 0 4 14 14 GLY .970 .000 .970 4 0 4 15 15 LEU .264 1.955 1.395 4 4 8 16 16 HIS .189 .400 .332 4 6 10 17 17 ARG .215 2.266 1.812 4 7 11 18 18 CYS .155 .240 .188 4 2 6 19 19 LEU .264 .946 .694 4 4 8 20 20 ALA .367 .412 .376 4 1 5 21 21 CYS .329 .373 .344 4 2 6 22 22 ALA .256 .314 .269 4 1 5 23 23 ARG .217 1.112 .897 4 7 11 24 24 TYR .346 1.551 1.282 4 8 12 25 25 PHE .524 .994 .853 4 7 11 26 26 ILE .272 1.199 .869 4 4 8 27 27 ASP .278 1.110 .809 4 4 8 28 28 SER .266 .318 .284 4 2 6 29 29 THR .310 .339 .322 4 3 7 30 30 ASN .441 .802 .647 4 4 8 31 31 LEU .389 .625 .521 4 4 8 32 32 LYS .391 .803 .653 4 5 9 33 33 THR .375 .309 .348 4 3 7 34 34 HIS .438 .302 .363 4 6 10 35 35 PHE .781 .967 .904 4 7 11 36 36 ARG .868 1.929 1.625 4 7 11 37 37 SER .659 .756 .693 4 2 6 38 38 LYS .703 1.474 1.194 4 5 9 39 39 ASP .606 1.245 .979 4 4 8 40 40 HIS .164 .285 .244 4 6 10 41 41 LYS .409 1.493 1.146 4 5 9 42 42 LYS .550 1.092 .893 4 5 9 43 43 ARG .481 1.413 1.164 4 7 11 44 44 LEU .649 .796 .726 4 4 8 45 45 LYS 1.107 1.396 1.276 4 5 9 46 46 GLN .960 1.853 1.523 4 5 9 47 47 LEU .599 .870 .747 4 4 8 48 48 SER 1.362 2.127 1.657 4 2 6 49 49 VAL 2.359 2.428 2.389 4 3 7 50 50 GLU 3.738 4.680 4.287 4 5 9 51 51 PRO 5.756 4.702 5.330 4 3 7 52 52 TYR 7.425 8.105 7.885 4 8 12 53 53 SER 10.231 11.812 10.784 4 2 6 54 54 GLN 13.121 14.429 13.863 4 5 9 55 55 GLU 13.598 15.074 14.437 4 5 9 56 56 GLU 12.632 11.635 12.088 4 5 9 57 57 ALA 14.008 12.711 13.758 4 1 5 58 58 GLU 17.045 17.315 17.195 4 5 9 59 59 ARG 17.968 18.915 18.576 4 7 11 60 60 ALA 20.210 20.877 20.346 4 1 5 61 61 ALA 21.516 23.150 21.853 4 1 5 62 62 GLY 23.803 .000 23.803 4 0 4 63 63 MET 24.951 28.592 26.834 4 4 8 64 64 GLY 26.332 .000 26.332 4 0 4 65 65 SER 27.956 29.078 28.335 4 2 6 66 66 TYR 29.352 31.603 30.871 4 8 12 67 67 VAL 29.162 30.780 29.982 3 3 6 68 68 ZIN .000 .356 .356 0 1 1 ENDMDL Model RMS deviations: 10.0133 9.8658 9.9404 267 263 530 MODEL 10 1 1 ASP 4.723 7.424 6.222 4 4 8 2 2 PRO 4.611 6.265 5.383 4 3 7 3 3 ASN 4.166 5.949 5.136 4 4 8 4 4 ALA 2.822 4.087 3.117 4 1 5 5 5 GLU 1.020 1.992 1.633 4 5 9 6 6 PHE .609 1.048 .913 4 7 11 7 7 ASP .640 3.575 2.568 4 4 8 8 8 PRO .537 .535 .536 4 3 7 9 9 ASP .603 1.183 .939 4 4 8 10 10 LEU .582 1.011 .825 4 4 8 11 11 PRO .861 .617 .766 4 3 7 12 12 GLY .704 .000 .704 4 0 4 13 13 GLY .471 .000 .471 4 0 4 14 14 GLY .514 .000 .514 4 0 4 15 15 LEU .280 2.034 1.452 4 4 8 16 16 HIS .422 .460 .445 4 6 10 17 17 ARG .248 1.472 1.184 4 7 11 18 18 CYS .317 .515 .394 4 2 6 19 19 LEU .451 .963 .752 4 4 8 20 20 ALA .618 .695 .634 4 1 5 21 21 CYS .583 .526 .565 4 2 6 22 22 ALA .245 .309 .259 4 1 5 23 23 ARG .228 .884 .719 4 7 11 24 24 TYR .414 1.427 1.189 4 8 12 25 25 PHE .373 1.036 .857 4 7 11 26 26 ILE .431 1.238 .927 4 4 8 27 27 ASP .218 .964 .698 4 4 8 28 28 SER .128 .610 .368 4 2 6 29 29 THR .234 .393 .312 4 3 7 30 30 ASN .252 .660 .499 4 4 8 31 31 LEU .193 .328 .269 4 4 8 32 32 LYS .146 1.044 .785 4 5 9 33 33 THR .343 .527 .432 4 3 7 34 34 HIS .423 .571 .517 4 6 10 35 35 PHE .238 .834 .680 4 7 11 36 36 ARG .390 3.024 2.423 4 7 11 37 37 SER .304 .806 .528 4 2 6 38 38 LYS .264 2.288 1.714 4 5 9 39 39 ASP .387 .837 .652 4 4 8 40 40 HIS .204 .127 .162 4 6 10 41 41 LYS .179 1.334 1.001 4 5 9 42 42 LYS .414 2.141 1.619 4 5 9 43 43 ARG .555 1.844 1.508 4 7 11 44 44 LEU .693 .949 .831 4 4 8 45 45 LYS .842 2.275 1.786 4 5 9 46 46 GLN 1.155 1.980 1.664 4 5 9 47 47 LEU 1.274 1.434 1.357 4 4 8 48 48 SER 1.664 1.120 1.504 4 2 6 49 49 VAL 2.997 3.304 3.132 4 3 7 50 50 GLU 2.991 1.655 2.344 4 5 9 51 51 PRO 5.169 6.294 5.679 4 3 7 52 52 TYR 6.588 9.269 8.470 4 8 12 53 53 SER 7.425 6.182 7.035 4 2 6 54 54 GLN 9.022 12.457 11.063 4 5 9 55 55 GLU 9.477 8.602 9.002 4 5 9 56 56 GLU 11.839 11.089 11.429 4 5 9 57 57 ALA 13.677 13.787 13.699 4 1 5 58 58 GLU 15.253 16.725 16.087 4 5 9 59 59 ARG 17.782 20.042 19.251 4 7 11 60 60 ALA 20.308 20.368 20.320 4 1 5 61 61 ALA 21.057 19.932 20.837 4 1 5 62 62 GLY 23.129 .000 23.129 4 0 4 63 63 MET 25.293 25.499 25.396 4 4 8 64 64 GLY 27.623 .000 27.623 4 0 4 65 65 SER 29.618 29.416 29.551 4 2 6 66 66 TYR 32.058 35.583 34.448 4 8 12 67 67 VAL 33.729 35.125 34.434 3 3 6 68 68 ZIN .000 .621 .621 0 1 1 ENDMDL Model RMS deviations: 10.1125 10.1237 10.1181 267 263 530 MODEL 11 1 1 ASP 10.950 11.910 11.440 4 4 8 2 2 PRO 7.597 7.463 7.540 4 3 7 3 3 ASN 5.980 6.759 6.381 4 4 8 4 4 ALA 4.148 5.800 4.527 4 1 5 5 5 GLU 1.647 2.431 2.119 4 5 9 6 6 PHE 1.801 2.001 1.931 4 7 11 7 7 ASP 1.472 1.552 1.513 4 4 8 8 8 PRO 1.922 2.412 2.146 4 3 7 9 9 ASP 1.696 1.903 1.803 4 4 8 10 10 LEU 1.107 1.614 1.384 4 4 8 11 11 PRO 1.004 .709 .890 4 3 7 12 12 GLY .737 .000 .737 4 0 4 13 13 GLY 1.039 .000 1.039 4 0 4 14 14 GLY .878 .000 .878 4 0 4 15 15 LEU .385 .950 .724 4 4 8 16 16 HIS .146 .141 .143 4 6 10 17 17 ARG .186 1.163 .935 4 7 11 18 18 CYS .206 .242 .219 4 2 6 19 19 LEU .197 .690 .507 4 4 8 20 20 ALA .324 .339 .327 4 1 5 21 21 CYS .341 .281 .322 4 2 6 22 22 ALA .284 .230 .274 4 1 5 23 23 ARG .278 1.303 1.053 4 7 11 24 24 TYR .412 1.470 1.223 4 8 12 25 25 PHE .531 1.086 .924 4 7 11 26 26 ILE .723 1.256 1.025 4 4 8 27 27 ASP .366 2.721 1.942 4 4 8 28 28 SER .155 .557 .346 4 2 6 29 29 THR .169 .390 .285 4 3 7 30 30 ASN .230 .550 .422 4 4 8 31 31 LEU .200 .209 .205 4 4 8 32 32 LYS .157 .897 .677 4 5 9 33 33 THR .203 .229 .215 4 3 7 34 34 HIS .277 .245 .258 4 6 10 35 35 PHE .264 .850 .696 4 7 11 36 36 ARG .540 2.092 1.700 4 7 11 37 37 SER .357 .899 .595 4 2 6 38 38 LYS .252 2.686 2.009 4 5 9 39 39 ASP .500 1.257 .957 4 4 8 40 40 HIS .283 .200 .237 4 6 10 41 41 LYS .301 1.293 .984 4 5 9 42 42 LYS .628 1.239 1.014 4 5 9 43 43 ARG .828 1.901 1.597 4 7 11 44 44 LEU 1.022 .869 .948 4 4 8 45 45 LYS 1.388 1.101 1.237 4 5 9 46 46 GLN 1.525 2.623 2.204 4 5 9 47 47 LEU 1.538 1.928 1.744 4 4 8 48 48 SER 2.018 3.369 2.549 4 2 6 49 49 VAL 3.088 2.010 2.680 4 3 7 50 50 GLU 5.857 7.846 7.032 4 5 9 51 51 PRO 8.956 8.630 8.818 4 3 7 52 52 TYR 11.276 14.340 13.397 4 8 12 53 53 SER 13.661 12.315 13.228 4 2 6 54 54 GLN 15.658 17.004 16.419 4 5 9 55 55 GLU 17.022 18.110 17.635 4 5 9 56 56 GLU 18.811 20.489 19.760 4 5 9 57 57 ALA 19.281 19.939 19.415 4 1 5 58 58 GLU 21.837 20.640 21.181 4 5 9 59 59 ARG 24.416 27.521 26.434 4 7 11 60 60 ALA 27.645 27.643 27.645 4 1 5 61 61 ALA 30.642 31.968 30.912 4 1 5 62 62 GLY 33.427 .000 33.427 4 0 4 63 63 MET 36.231 38.522 37.394 4 4 8 64 64 GLY 39.725 .000 39.725 4 0 4 65 65 SER 42.820 42.822 42.821 4 2 6 66 66 TYR 46.460 48.540 47.857 4 8 12 67 67 VAL 49.250 50.734 49.998 3 3 6 68 68 ZIN .000 .256 .256 0 1 1 ENDMDL Model RMS deviations: 14.7690 14.4383 14.6058 267 263 530 MODEL 12 1 1 ASP 13.505 13.229 13.368 4 4 8 2 2 PRO 11.634 13.240 12.348 4 3 7 3 3 ASN 9.038 8.346 8.699 4 4 8 4 4 ALA 8.328 10.080 8.707 4 1 5 5 5 GLU 5.183 5.517 5.371 4 5 9 6 6 PHE 3.577 3.723 3.671 4 7 11 7 7 ASP 1.857 2.195 2.033 4 4 8 8 8 PRO 1.272 1.477 1.363 4 3 7 9 9 ASP .904 1.734 1.383 4 4 8 10 10 LEU .211 1.361 .974 4 4 8 11 11 PRO .649 .433 .566 4 3 7 12 12 GLY .653 .000 .653 4 0 4 13 13 GLY .511 .000 .511 4 0 4 14 14 GLY .141 .000 .141 4 0 4 15 15 LEU .382 1.024 .773 4 4 8 16 16 HIS .286 .393 .354 4 6 10 17 17 ARG .340 1.604 1.296 4 7 11 18 18 CYS .149 .225 .178 4 2 6 19 19 LEU .212 2.833 2.009 4 4 8 20 20 ALA .225 .109 .207 4 1 5 21 21 CYS .329 .402 .355 4 2 6 22 22 ALA .229 .300 .245 4 1 5 23 23 ARG .289 1.774 1.426 4 7 11 24 24 TYR .339 .791 .675 4 8 12 25 25 PHE .301 .845 .698 4 7 11 26 26 ILE .264 .966 .708 4 4 8 27 27 ASP .240 1.210 .872 4 4 8 28 28 SER .164 .263 .202 4 2 6 29 29 THR .170 .442 .316 4 3 7 30 30 ASN .148 .371 .282 4 4 8 31 31 LEU .156 .181 .169 4 4 8 32 32 LYS .139 .777 .587 4 5 9 33 33 THR .312 .384 .345 4 3 7 34 34 HIS .335 .413 .384 4 6 10 35 35 PHE .269 1.058 .859 4 7 11 36 36 ARG .389 1.958 1.580 4 7 11 37 37 SER .319 .596 .431 4 2 6 38 38 LYS .306 1.844 1.390 4 5 9 39 39 ASP .360 .969 .731 4 4 8 40 40 HIS .279 .361 .331 4 6 10 41 41 LYS .211 1.577 1.184 4 5 9 42 42 LYS .226 1.275 .962 4 5 9 43 43 ARG .514 1.843 1.503 4 7 11 44 44 LEU .691 .867 .784 4 4 8 45 45 LYS .710 .989 .876 4 5 9 46 46 GLN .914 1.535 1.296 4 5 9 47 47 LEU 1.130 1.391 1.267 4 4 8 48 48 SER 2.197 2.900 2.454 4 2 6 49 49 VAL 4.043 6.958 5.485 4 3 7 50 50 GLU 2.628 4.284 3.642 4 5 9 51 51 PRO 2.922 2.602 2.789 4 3 7 52 52 TYR 5.809 6.287 6.132 4 8 12 53 53 SER 8.823 9.181 8.944 4 2 6 54 54 GLN 11.434 13.925 12.878 4 5 9 55 55 GLU 13.359 15.386 14.520 4 5 9 56 56 GLU 12.505 11.241 11.820 4 5 9 57 57 ALA 11.188 9.624 10.893 4 1 5 58 58 GLU 14.131 13.951 14.031 4 5 9 59 59 ARG 15.436 17.724 16.928 4 7 11 60 60 ALA 17.479 16.041 17.201 4 1 5 61 61 ALA 20.321 21.019 20.463 4 1 5 62 62 GLY 22.787 .000 22.787 4 0 4 63 63 MET 24.801 23.862 24.336 4 4 8 64 64 GLY 27.518 .000 27.518 4 0 4 65 65 SER 30.101 29.747 29.983 4 2 6 66 66 TYR 32.670 33.913 33.504 4 8 12 67 67 VAL 34.771 36.337 35.563 3 3 6 68 68 ZIN .000 .462 .462 0 1 1 ENDMDL Model RMS deviations: 10.3772 10.1041 10.2426 267 263 530 MODEL 13 1 1 ASP 8.376 7.724 8.056 4 4 8 2 2 PRO 7.705 9.490 8.516 4 3 7 3 3 ASN 6.096 7.085 6.609 4 4 8 4 4 ALA 3.272 4.174 3.471 4 1 5 5 5 GLU 1.864 3.337 2.781 4 5 9 6 6 PHE 1.049 1.492 1.348 4 7 11 7 7 ASP .812 1.284 1.074 4 4 8 8 8 PRO 1.441 1.620 1.520 4 3 7 9 9 ASP 1.661 2.037 1.859 4 4 8 10 10 LEU 1.050 1.315 1.190 4 4 8 11 11 PRO .760 .764 .762 4 3 7 12 12 GLY .883 .000 .883 4 0 4 13 13 GLY 1.042 .000 1.042 4 0 4 14 14 GLY .960 .000 .960 4 0 4 15 15 LEU .517 1.140 .885 4 4 8 16 16 HIS .272 .163 .213 4 6 10 17 17 ARG .162 .877 .706 4 7 11 18 18 CYS .149 .232 .181 4 2 6 19 19 LEU .189 .748 .546 4 4 8 20 20 ALA .389 .428 .397 4 1 5 21 21 CYS .474 .304 .425 4 2 6 22 22 ALA .160 .179 .164 4 1 5 23 23 ARG .189 2.220 1.775 4 7 11 24 24 TYR .322 1.289 1.068 4 8 12 25 25 PHE .275 .918 .751 4 7 11 26 26 ILE .292 1.378 .996 4 4 8 27 27 ASP .189 .894 .646 4 4 8 28 28 SER .118 .225 .162 4 2 6 29 29 THR .098 .266 .189 4 3 7 30 30 ASN .042 .274 .196 4 4 8 31 31 LEU .122 .371 .276 4 4 8 32 32 LYS .193 1.310 .985 4 5 9 33 33 THR .216 .294 .252 4 3 7 34 34 HIS .247 .281 .268 4 6 10 35 35 PHE .156 1.022 .821 4 7 11 36 36 ARG .397 1.848 1.494 4 7 11 37 37 SER .308 .541 .401 4 2 6 38 38 LYS .213 1.548 1.162 4 5 9 39 39 ASP .344 .776 .601 4 4 8 40 40 HIS .175 .114 .141 4 6 10 41 41 LYS .170 1.388 1.041 4 5 9 42 42 LYS .347 1.023 .797 4 5 9 43 43 ARG .512 2.770 2.231 4 7 11 44 44 LEU .659 .852 .762 4 4 8 45 45 LYS 1.103 2.101 1.730 4 5 9 46 46 GLN 1.323 1.861 1.644 4 5 9 47 47 LEU 1.308 1.762 1.552 4 4 8 48 48 SER 1.507 .633 1.283 4 2 6 49 49 VAL 3.729 5.125 4.382 4 3 7 50 50 GLU 7.576 10.063 9.043 4 5 9 51 51 PRO 10.722 8.992 10.017 4 3 7 52 52 TYR 14.202 16.344 15.662 4 8 12 53 53 SER 18.464 17.684 18.208 4 2 6 54 54 GLN 22.346 22.789 22.593 4 5 9 55 55 GLU 25.225 26.460 25.919 4 5 9 56 56 GLU 26.045 24.240 25.059 4 5 9 57 57 ALA 25.817 24.814 25.619 4 1 5 58 58 GLU 29.022 27.077 27.958 4 5 9 59 59 ARG 32.029 33.598 33.036 4 7 11 60 60 ALA 33.801 32.730 33.590 4 1 5 61 61 ALA 37.529 37.745 37.572 4 1 5 62 62 GLY 42.153 .000 42.153 4 0 4 63 63 MET 46.564 48.580 47.582 4 4 8 64 64 GLY 49.824 .000 49.824 4 0 4 65 65 SER 53.165 52.852 53.061 4 2 6 66 66 TYR 55.838 57.346 56.848 4 8 12 67 67 VAL 59.600 62.099 60.862 3 3 6 68 68 ZIN .000 .281 .281 0 1 1 ENDMDL Model RMS deviations: 18.5084 17.5826 18.0549 267 263 530 MODEL 14 1 1 ASP 13.367 14.014 13.694 4 4 8 2 2 PRO 11.276 13.308 12.188 4 3 7 3 3 ASN 7.882 6.055 7.028 4 4 8 4 4 ALA 7.369 8.764 7.668 4 1 5 5 5 GLU 4.910 3.929 4.392 4 5 9 6 6 PHE 4.043 3.718 3.839 4 7 11 7 7 ASP 2.784 3.857 3.363 4 4 8 8 8 PRO 1.767 2.376 2.051 4 3 7 9 9 ASP .815 2.024 1.543 4 4 8 10 10 LEU .974 3.358 2.473 4 4 8 11 11 PRO 1.391 .591 1.120 4 3 7 12 12 GLY .801 .000 .801 4 0 4 13 13 GLY .490 .000 .490 4 0 4 14 14 GLY .694 .000 .694 4 0 4 15 15 LEU .842 1.713 1.350 4 4 8 16 16 HIS .244 .531 .440 4 6 10 17 17 ARG .172 1.115 .895 4 7 11 18 18 CYS .074 .139 .100 4 2 6 19 19 LEU .129 .415 .307 4 4 8 20 20 ALA .281 .348 .296 4 1 5 21 21 CYS .291 .251 .278 4 2 6 22 22 ALA .129 .100 .124 4 1 5 23 23 ARG .187 1.971 1.576 4 7 11 24 24 TYR .317 1.147 .955 4 8 12 25 25 PHE .281 .844 .695 4 7 11 26 26 ILE .269 1.145 .832 4 4 8 27 27 ASP .164 1.557 1.107 4 4 8 28 28 SER .082 .228 .148 4 2 6 29 29 THR .115 .193 .153 4 3 7 30 30 ASN .132 .437 .323 4 4 8 31 31 LEU .106 .140 .124 4 4 8 32 32 LYS .117 2.041 1.523 4 5 9 33 33 THR .224 .365 .293 4 3 7 34 34 HIS .242 .305 .282 4 6 10 35 35 PHE .245 1.023 .829 4 7 11 36 36 ARG .349 1.906 1.535 4 7 11 37 37 SER .255 .549 .379 4 2 6 38 38 LYS .144 1.534 1.148 4 5 9 39 39 ASP .276 1.420 1.023 4 4 8 40 40 HIS .121 .256 .213 4 6 10 41 41 LYS .178 .641 .492 4 5 9 42 42 LYS .340 1.296 .992 4 5 9 43 43 ARG .288 2.148 1.722 4 7 11 44 44 LEU .361 .537 .457 4 4 8 45 45 LYS .549 .976 .814 4 5 9 46 46 GLN .637 1.406 1.131 4 5 9 47 47 LEU .697 1.018 .872 4 4 8 48 48 SER 2.183 2.008 2.126 4 2 6 49 49 VAL 4.150 4.667 4.379 4 3 7 50 50 GLU 5.151 6.509 5.944 4 5 9 51 51 PRO 7.447 5.891 6.824 4 3 7 52 52 TYR 10.229 12.701 11.934 4 8 12 53 53 SER 14.032 13.691 13.919 4 2 6 54 54 GLN 16.801 19.837 18.549 4 5 9 55 55 GLU 17.324 18.686 18.094 4 5 9 56 56 GLU 16.741 18.397 17.680 4 5 9 57 57 ALA 19.535 18.466 19.326 4 1 5 58 58 GLU 23.175 22.717 22.922 4 5 9 59 59 ARG 25.724 26.996 26.541 4 7 11 60 60 ALA 29.699 29.958 29.751 4 1 5 61 61 ALA 32.896 33.631 33.044 4 1 5 62 62 GLY 33.389 .000 33.389 4 0 4 63 63 MET 36.141 34.972 35.562 4 4 8 64 64 GLY 39.432 .000 39.432 4 0 4 65 65 SER 43.377 41.990 42.919 4 2 6 66 66 TYR 46.218 49.569 48.478 4 8 12 67 67 VAL 49.162 51.440 50.314 3 3 6 68 68 ZIN .000 .224 .224 0 1 1 ENDMDL Model RMS deviations: 15.0409 14.5396 14.7943 267 263 530 MODEL 15 1 1 ASP 8.087 8.764 8.432 4 4 8 2 2 PRO 6.184 8.214 7.125 4 3 7 3 3 ASN 3.825 4.410 4.128 4 4 8 4 4 ALA 2.185 3.552 2.519 4 1 5 5 5 GLU 1.373 3.274 2.607 4 5 9 6 6 PHE .447 1.835 1.488 4 7 11 7 7 ASP .924 1.585 1.298 4 4 8 8 8 PRO 1.209 1.247 1.226 4 3 7 9 9 ASP 1.379 1.702 1.549 4 4 8 10 10 LEU .749 1.385 1.113 4 4 8 11 11 PRO .735 .614 .686 4 3 7 12 12 GLY .664 .000 .664 4 0 4 13 13 GLY .678 .000 .678 4 0 4 14 14 GLY .445 .000 .445 4 0 4 15 15 LEU .410 .833 .657 4 4 8 16 16 HIS .053 .077 .068 4 6 10 17 17 ARG .090 1.071 .856 4 7 11 18 18 CYS .169 .190 .176 4 2 6 19 19 LEU .243 .578 .443 4 4 8 20 20 ALA .247 .190 .237 4 1 5 21 21 CYS .427 .242 .375 4 2 6 22 22 ALA .380 .530 .415 4 1 5 23 23 ARG .282 2.501 2.002 4 7 11 24 24 TYR .329 .723 .620 4 8 12 25 25 PHE .298 .814 .674 4 7 11 26 26 ILE .158 1.024 .733 4 4 8 27 27 ASP .212 1.342 .960 4 4 8 28 28 SER .152 .406 .265 4 2 6 29 29 THR .235 .448 .343 4 3 7 30 30 ASN .307 .679 .527 4 4 8 31 31 LEU .272 .391 .337 4 4 8 32 32 LYS .184 .936 .708 4 5 9 33 33 THR .257 .335 .293 4 3 7 34 34 HIS .245 .154 .196 4 6 10 35 35 PHE .185 1.029 .828 4 7 11 36 36 ARG .371 1.710 1.382 4 7 11 37 37 SER .419 .708 .533 4 2 6 38 38 LYS .296 1.178 .900 4 5 9 39 39 ASP .243 1.471 1.054 4 4 8 40 40 HIS .173 .207 .194 4 6 10 41 41 LYS .184 1.562 1.170 4 5 9 42 42 LYS .289 1.680 1.267 4 5 9 43 43 ARG .329 1.303 1.058 4 7 11 44 44 LEU .395 .683 .558 4 4 8 45 45 LYS .632 1.170 .969 4 5 9 46 46 GLN .818 1.430 1.197 4 5 9 47 47 LEU .962 1.207 1.091 4 4 8 48 48 SER .981 1.878 1.348 4 2 6 49 49 VAL 1.246 2.937 2.141 4 3 7 50 50 GLU 1.996 2.944 2.566 4 5 9 51 51 PRO 4.741 4.491 4.635 4 3 7 52 52 TYR 8.703 7.650 8.016 4 8 12 53 53 SER 12.295 12.907 12.502 4 2 6 54 54 GLN 16.029 19.266 17.900 4 5 9 55 55 GLU 15.353 15.555 15.466 4 5 9 56 56 GLU 14.847 11.788 13.235 4 5 9 57 57 ALA 15.992 14.493 15.703 4 1 5 58 58 GLU 19.327 20.146 19.786 4 5 9 59 59 ARG 21.607 19.045 20.015 4 7 11 60 60 ALA 25.232 26.312 25.452 4 1 5 61 61 ALA 27.250 25.459 26.901 4 1 5 62 62 GLY 30.887 .000 30.887 4 0 4 63 63 MET 34.076 34.305 34.191 4 4 8 64 64 GLY 36.784 .000 36.784 4 0 4 65 65 SER 40.445 40.229 40.373 4 2 6 66 66 TYR 44.382 45.310 45.003 4 8 12 67 67 VAL 47.688 49.838 48.775 3 3 6 68 68 ZIN .000 .183 .183 0 1 1 ENDMDL Model RMS deviations: 13.6074 12.8670 13.2452 267 263 530 MODEL 16 1 1 ASP 8.006 9.060 8.549 4 4 8 2 2 PRO 5.477 6.787 6.073 4 3 7 3 3 ASN 3.217 3.113 3.166 4 4 8 4 4 ALA 2.602 3.907 2.911 4 1 5 5 5 GLU .937 2.508 1.971 4 5 9 6 6 PHE .328 .471 .424 4 7 11 7 7 ASP .296 .959 .710 4 4 8 8 8 PRO .446 .552 .494 4 3 7 9 9 ASP .866 1.040 .957 4 4 8 10 10 LEU .692 1.312 1.049 4 4 8 11 11 PRO .786 .936 .853 4 3 7 12 12 GLY .535 .000 .535 4 0 4 13 13 GLY .393 .000 .393 4 0 4 14 14 GLY .240 .000 .240 4 0 4 15 15 LEU .559 .791 .685 4 4 8 16 16 HIS .448 .812 .690 4 6 10 17 17 ARG .193 .690 .563 4 7 11 18 18 CYS .129 .166 .143 4 2 6 19 19 LEU .227 .638 .479 4 4 8 20 20 ALA .195 .202 .197 4 1 5 21 21 CYS .197 .197 .197 4 2 6 22 22 ALA .214 .228 .217 4 1 5 23 23 ARG .271 1.207 .977 4 7 11 24 24 TYR .370 1.123 .942 4 8 12 25 25 PHE .302 .861 .710 4 7 11 26 26 ILE .299 1.335 .968 4 4 8 27 27 ASP .251 1.054 .766 4 4 8 28 28 SER .172 .556 .350 4 2 6 29 29 THR .139 .360 .258 4 3 7 30 30 ASN .184 .514 .386 4 4 8 31 31 LEU .153 .206 .181 4 4 8 32 32 LYS .163 1.306 .980 4 5 9 33 33 THR .305 .364 .331 4 3 7 34 34 HIS .368 .278 .317 4 6 10 35 35 PHE .240 1.028 .833 4 7 11 36 36 ARG .601 3.513 2.826 4 7 11 37 37 SER .563 1.115 .791 4 2 6 38 38 LYS .265 .914 .704 4 5 9 39 39 ASP .395 1.139 .853 4 4 8 40 40 HIS .217 .181 .196 4 6 10 41 41 LYS .233 .596 .471 4 5 9 42 42 LYS .349 1.589 1.207 4 5 9 43 43 ARG .514 1.852 1.510 4 7 11 44 44 LEU .805 .852 .829 4 4 8 45 45 LYS 1.022 2.386 1.905 4 5 9 46 46 GLN 1.246 2.279 1.891 4 5 9 47 47 LEU 1.325 1.413 1.370 4 4 8 48 48 SER 1.560 4.088 2.682 4 2 6 49 49 VAL 4.757 6.348 5.495 4 3 7 50 50 GLU 5.885 9.784 8.281 4 5 9 51 51 PRO 6.860 6.491 6.705 4 3 7 52 52 TYR 8.406 7.866 8.050 4 8 12 53 53 SER 11.410 12.521 11.792 4 2 6 54 54 GLN 13.154 13.696 13.458 4 5 9 55 55 GLU 15.533 17.740 16.795 4 5 9 56 56 GLU 14.506 14.999 14.782 4 5 9 57 57 ALA 13.494 12.348 13.273 4 1 5 58 58 GLU 14.099 13.954 14.018 4 5 9 59 59 ARG 16.168 17.208 16.837 4 7 11 60 60 ALA 18.980 19.113 19.007 4 1 5 61 61 ALA 20.448 20.167 20.392 4 1 5 62 62 GLY 22.284 .000 22.284 4 0 4 63 63 MET 24.197 25.388 24.800 4 4 8 64 64 GLY 26.342 .000 26.342 4 0 4 65 65 SER 26.980 26.693 26.885 4 2 6 66 66 TYR 28.991 28.351 28.566 4 8 12 67 67 VAL 30.653 31.339 30.998 3 3 6 68 68 ZIN .000 .263 .263 0 1 1 ENDMDL Model RMS deviations: 9.8870 9.4319 9.6638 267 263 530 MODEL 17 1 1 ASP 10.450 10.139 10.296 4 4 8 2 2 PRO 8.829 10.379 9.524 4 3 7 3 3 ASN 6.683 6.439 6.562 4 4 8 4 4 ALA 5.238 5.885 5.374 4 1 5 5 5 GLU 3.909 2.916 3.394 4 5 9 6 6 PHE 2.820 1.637 2.144 4 7 11 7 7 ASP 2.755 4.547 3.760 4 4 8 8 8 PRO 3.247 4.079 3.627 4 3 7 9 9 ASP 3.169 4.253 3.750 4 4 8 10 10 LEU 2.118 1.973 2.047 4 4 8 11 11 PRO 1.045 2.016 1.538 4 3 7 12 12 GLY 1.337 .000 1.337 4 0 4 13 13 GLY .774 .000 .774 4 0 4 14 14 GLY .781 .000 .781 4 0 4 15 15 LEU .669 1.067 .890 4 4 8 16 16 HIS .407 .498 .463 4 6 10 17 17 ARG .214 .901 .730 4 7 11 18 18 CYS .196 .117 .174 4 2 6 19 19 LEU .415 1.028 .784 4 4 8 20 20 ALA .369 .281 .353 4 1 5 21 21 CYS .362 .324 .350 4 2 6 22 22 ALA .388 .563 .429 4 1 5 23 23 ARG .228 2.247 1.798 4 7 11 24 24 TYR .138 1.117 .915 4 8 12 25 25 PHE .210 1.000 .807 4 7 11 26 26 ILE .330 1.459 1.058 4 4 8 27 27 ASP .157 1.128 .805 4 4 8 28 28 SER .166 .345 .241 4 2 6 29 29 THR .308 .489 .396 4 3 7 30 30 ASN .269 2.008 1.432 4 4 8 31 31 LEU .299 .289 .294 4 4 8 32 32 LYS .341 2.278 1.713 4 5 9 33 33 THR .405 .694 .548 4 3 7 34 34 HIS .450 .657 .583 4 6 10 35 35 PHE .358 1.038 .856 4 7 11 36 36 ARG .592 1.923 1.575 4 7 11 37 37 SER .420 .748 .552 4 2 6 38 38 LYS .352 .950 .746 4 5 9 39 39 ASP .435 1.233 .925 4 4 8 40 40 HIS .242 .188 .211 4 6 10 41 41 LYS .257 1.244 .943 4 5 9 42 42 LYS .450 1.298 1.013 4 5 9 43 43 ARG .717 1.629 1.369 4 7 11 44 44 LEU .905 .974 .940 4 4 8 45 45 LYS 1.106 2.611 2.081 4 5 9 46 46 GLN 1.677 2.457 2.145 4 5 9 47 47 LEU 1.926 2.501 2.232 4 4 8 48 48 SER 2.408 1.070 2.061 4 2 6 49 49 VAL 3.494 3.940 3.692 4 3 7 50 50 GLU 4.004 5.064 4.623 4 5 9 51 51 PRO 5.784 5.176 5.532 4 3 7 52 52 TYR 7.237 10.587 9.601 4 8 12 53 53 SER 9.384 8.542 9.112 4 2 6 54 54 GLN 11.240 14.217 12.979 4 5 9 55 55 GLU 10.945 10.129 10.499 4 5 9 56 56 GLU 12.408 12.190 12.287 4 5 9 57 57 ALA 14.615 14.486 14.589 4 1 5 58 58 GLU 16.380 18.475 17.575 4 5 9 59 59 ARG 17.389 20.275 19.275 4 7 11 60 60 ALA 17.613 16.982 17.489 4 1 5 61 61 ALA 19.090 19.777 19.229 4 1 5 62 62 GLY 19.884 .000 19.884 4 0 4 63 63 MET 21.693 21.964 21.829 4 4 8 64 64 GLY 21.545 .000 21.545 4 0 4 65 65 SER 22.238 21.167 21.886 4 2 6 66 66 TYR 23.870 25.755 25.142 4 8 12 67 67 VAL 25.223 27.084 26.170 3 3 6 68 68 ZIN .000 .324 .324 0 1 1 ENDMDL Model RMS deviations: 8.8858 8.9155 8.9005 267 263 530 MODEL 18 1 1 ASP 12.677 12.917 12.798 4 4 8 2 2 PRO 10.170 12.733 11.340 4 3 7 3 3 ASN 6.320 5.361 5.860 4 4 8 4 4 ALA 4.454 6.659 4.974 4 1 5 5 5 GLU 1.347 4.441 3.430 4 5 9 6 6 PHE .778 1.111 1.003 4 7 11 7 7 ASP .908 1.514 1.248 4 4 8 8 8 PRO 1.579 2.013 1.778 4 3 7 9 9 ASP 1.575 2.544 2.116 4 4 8 10 10 LEU .904 1.557 1.273 4 4 8 11 11 PRO 1.346 .418 1.053 4 3 7 12 12 GLY .540 .000 .540 4 0 4 13 13 GLY .355 .000 .355 4 0 4 14 14 GLY .468 .000 .468 4 0 4 15 15 LEU .472 .797 .655 4 4 8 16 16 HIS .409 .665 .576 4 6 10 17 17 ARG .161 .880 .708 4 7 11 18 18 CYS .122 .248 .174 4 2 6 19 19 LEU .209 1.726 1.229 4 4 8 20 20 ALA .163 .175 .165 4 1 5 21 21 CYS .167 .129 .155 4 2 6 22 22 ALA .175 .238 .189 4 1 5 23 23 ARG .178 1.693 1.355 4 7 11 24 24 TYR .218 1.020 .842 4 8 12 25 25 PHE .122 .817 .656 4 7 11 26 26 ILE .195 1.328 .949 4 4 8 27 27 ASP .214 .917 .666 4 4 8 28 28 SER .142 .530 .327 4 2 6 29 29 THR .100 .140 .119 4 3 7 30 30 ASN .184 .576 .428 4 4 8 31 31 LEU .098 .181 .146 4 4 8 32 32 LYS .286 1.496 1.131 4 5 9 33 33 THR .443 .698 .566 4 3 7 34 34 HIS .301 .381 .351 4 6 10 35 35 PHE .169 .817 .660 4 7 11 36 36 ARG .353 3.143 2.516 4 7 11 37 37 SER .097 .486 .292 4 2 6 38 38 LYS .086 2.846 2.122 4 5 9 39 39 ASP .135 .779 .559 4 4 8 40 40 HIS .187 .131 .155 4 6 10 41 41 LYS .284 .643 .515 4 5 9 42 42 LYS .287 .837 .652 4 5 9 43 43 ARG .222 3.078 2.459 4 7 11 44 44 LEU .392 .596 .504 4 4 8 45 45 LYS .616 1.117 .928 4 5 9 46 46 GLN .666 1.400 1.134 4 5 9 47 47 LEU .754 1.482 1.176 4 4 8 48 48 SER 1.202 1.000 1.139 4 2 6 49 49 VAL 2.422 1.882 2.207 4 3 7 50 50 GLU 4.469 4.353 4.405 4 5 9 51 51 PRO 7.415 7.348 7.386 4 3 7 52 52 TYR 10.755 10.246 10.418 4 8 12 53 53 SER 13.819 14.133 13.924 4 2 6 54 54 GLN 16.619 17.249 16.972 4 5 9 55 55 GLU 17.378 18.932 18.258 4 5 9 56 56 GLU 15.050 15.656 15.390 4 5 9 57 57 ALA 15.481 13.628 15.129 4 1 5 58 58 GLU 18.600 18.891 18.762 4 5 9 59 59 ARG 20.208 21.479 21.026 4 7 11 60 60 ALA 23.108 22.769 23.040 4 1 5 61 61 ALA 25.779 25.552 25.734 4 1 5 62 62 GLY 28.335 .000 28.335 4 0 4 63 63 MET 30.970 32.335 31.660 4 4 8 64 64 GLY 33.805 .000 33.805 4 0 4 65 65 SER 36.764 35.966 36.500 4 2 6 66 66 TYR 39.444 42.163 41.277 4 8 12 67 67 VAL 41.472 42.567 42.023 3 3 6 68 68 ZIN .000 .221 .221 0 1 1 ENDMDL Model RMS deviations: 12.7358 12.4227 12.5814 267 263 530 MODEL 19 1 1 ASP 5.193 7.279 6.322 4 4 8 2 2 PRO 6.622 8.257 7.367 4 3 7 3 3 ASN 6.102 7.672 6.931 4 4 8 4 4 ALA 2.941 3.224 3.000 4 1 5 5 5 GLU 2.527 2.338 2.424 4 5 9 6 6 PHE 2.059 1.921 1.972 4 7 11 7 7 ASP 1.681 2.322 2.027 4 4 8 8 8 PRO 1.999 2.240 2.106 4 3 7 9 9 ASP 1.834 2.323 2.093 4 4 8 10 10 LEU 1.257 2.060 1.706 4 4 8 11 11 PRO 1.220 1.020 1.139 4 3 7 12 12 GLY .877 .000 .877 4 0 4 13 13 GLY .513 .000 .513 4 0 4 14 14 GLY .617 .000 .617 4 0 4 15 15 LEU .318 .897 .673 4 4 8 16 16 HIS .316 .371 .350 4 6 10 17 17 ARG .252 3.782 3.021 4 7 11 18 18 CYS .297 .341 .312 4 2 6 19 19 LEU .419 .524 .475 4 4 8 20 20 ALA .423 .496 .438 4 1 5 21 21 CYS .481 .413 .460 4 2 6 22 22 ALA .365 .354 .363 4 1 5 23 23 ARG .397 2.278 1.833 4 7 11 24 24 TYR .587 2.081 1.732 4 8 12 25 25 PHE .644 1.151 .997 4 7 11 26 26 ILE .690 1.135 .940 4 4 8 27 27 ASP .362 1.054 .788 4 4 8 28 28 SER .193 .195 .194 4 2 6 29 29 THR .196 .425 .315 4 3 7 30 30 ASN .153 .201 .178 4 4 8 31 31 LEU .267 .421 .353 4 4 8 32 32 LYS .299 1.342 1.020 4 5 9 33 33 THR .332 .391 .359 4 3 7 34 34 HIS .450 .337 .386 4 6 10 35 35 PHE .438 1.064 .889 4 7 11 36 36 ARG .735 1.978 1.639 4 7 11 37 37 SER .560 1.229 .844 4 2 6 38 38 LYS .275 1.019 .781 4 5 9 39 39 ASP .525 1.726 1.275 4 4 8 40 40 HIS .250 .249 .249 4 6 10 41 41 LYS .408 1.113 .873 4 5 9 42 42 LYS .706 1.738 1.378 4 5 9 43 43 ARG .857 .656 .736 4 7 11 44 44 LEU .946 .866 .907 4 4 8 45 45 LYS 1.323 3.341 2.642 4 5 9 46 46 GLN 1.566 1.813 1.708 4 5 9 47 47 LEU 1.543 1.277 1.416 4 4 8 48 48 SER 1.999 2.225 2.077 4 2 6 49 49 VAL 3.363 4.543 3.912 4 3 7 50 50 GLU 3.561 5.311 4.616 4 5 9 51 51 PRO 2.551 1.979 2.323 4 3 7 52 52 TYR 5.451 8.314 7.482 4 8 12 53 53 SER 9.702 9.113 9.510 4 2 6 54 54 GLN 13.191 16.195 14.935 4 5 9 55 55 GLU 16.072 16.921 16.549 4 5 9 56 56 GLU 16.413 13.643 14.938 4 5 9 57 57 ALA 17.103 15.648 16.822 4 1 5 58 58 GLU 20.175 22.248 21.351 4 5 9 59 59 ARG 22.807 27.147 25.654 4 7 11 60 60 ALA 25.541 23.279 25.105 4 1 5 61 61 ALA 28.629 29.012 28.706 4 1 5 62 62 GLY 30.236 .000 30.236 4 0 4 63 63 MET 32.886 32.871 32.879 4 4 8 64 64 GLY 37.196 .000 37.196 4 0 4 65 65 SER 39.433 37.634 38.842 4 2 6 66 66 TYR 42.916 46.446 45.300 4 8 12 67 67 VAL 45.933 48.316 47.140 3 3 6 68 68 ZIN .000 .476 .476 0 1 1 ENDMDL Model RMS deviations: 13.4446 13.2910 13.3686 267 263 530 MODEL 20 1 1 ASP 6.314 7.718 7.051 4 4 8 2 2 PRO 3.437 4.579 3.967 4 3 7 3 3 ASN 2.045 3.153 2.657 4 4 8 4 4 ALA 2.679 4.303 3.074 4 1 5 5 5 GLU 2.753 4.360 3.732 4 5 9 6 6 PHE 1.029 2.490 2.081 4 7 11 7 7 ASP .658 1.291 1.025 4 4 8 8 8 PRO 1.256 .855 1.102 4 3 7 9 9 ASP .970 1.570 1.305 4 4 8 10 10 LEU .420 1.157 .870 4 4 8 11 11 PRO .375 .171 .305 4 3 7 12 12 GLY .668 .000 .668 4 0 4 13 13 GLY .518 .000 .518 4 0 4 14 14 GLY .688 .000 .688 4 0 4 15 15 LEU .392 1.814 1.312 4 4 8 16 16 HIS .332 .360 .349 4 6 10 17 17 ARG .177 1.613 1.291 4 7 11 18 18 CYS .150 .322 .222 4 2 6 19 19 LEU .371 .548 .468 4 4 8 20 20 ALA .492 .534 .500 4 1 5 21 21 CYS .366 .385 .372 4 2 6 22 22 ALA .226 .300 .243 4 1 5 23 23 ARG .108 1.289 1.031 4 7 11 24 24 TYR .147 .648 .536 4 8 12 25 25 PHE .099 .984 .787 4 7 11 26 26 ILE .094 1.252 .888 4 4 8 27 27 ASP .174 .796 .576 4 4 8 28 28 SER .155 .539 .336 4 2 6 29 29 THR .436 .632 .529 4 3 7 30 30 ASN .515 .847 .701 4 4 8 31 31 LEU .357 .398 .378 4 4 8 32 32 LYS .120 1.871 1.397 4 5 9 33 33 THR .358 .628 .492 4 3 7 34 34 HIS .469 .571 .533 4 6 10 35 35 PHE .346 1.025 .844 4 7 11 36 36 ARG .463 2.076 1.679 4 7 11 37 37 SER .385 1.025 .670 4 2 6 38 38 LYS .292 3.624 2.708 4 5 9 39 39 ASP .408 2.443 1.751 4 4 8 40 40 HIS .215 .179 .194 4 6 10 41 41 LYS .216 .871 .665 4 5 9 42 42 LYS .455 1.209 .951 4 5 9 43 43 ARG .765 1.008 .927 4 7 11 44 44 LEU .954 1.630 1.336 4 4 8 45 45 LYS 1.263 2.503 2.047 4 5 9 46 46 GLN 1.391 1.217 1.297 4 5 9 47 47 LEU 1.480 1.480 1.480 4 4 8 48 48 SER 2.736 3.250 2.918 4 2 6 49 49 VAL 3.511 2.849 3.244 4 3 7 50 50 GLU 5.502 5.309 5.396 4 5 9 51 51 PRO 9.097 8.082 8.677 4 3 7 52 52 TYR 11.436 14.371 13.464 4 8 12 53 53 SER 15.743 14.202 15.247 4 2 6 54 54 GLN 19.084 21.874 20.680 4 5 9 55 55 GLU 19.698 19.499 19.588 4 5 9 56 56 GLU 20.088 17.011 18.442 4 5 9 57 57 ALA 21.489 20.727 21.339 4 1 5 58 58 GLU 25.463 25.538 25.505 4 5 9 59 59 ARG 27.983 29.491 28.952 4 7 11 60 60 ALA 32.349 32.972 32.474 4 1 5 61 61 ALA 34.496 35.976 34.797 4 1 5 62 62 GLY 37.532 .000 37.532 4 0 4 63 63 MET 40.523 41.189 40.858 4 4 8 64 64 GLY 44.482 .000 44.482 4 0 4 65 65 SER 48.858 48.236 48.652 4 2 6 66 66 TYR 52.439 54.797 54.022 4 8 12 67 67 VAL 55.870 58.568 57.235 3 3 6 68 68 ZIN .000 .501 .501 0 1 1 ENDMDL Model RMS deviations: 16.5987 15.9501 16.2801 267 263 530 ALL MODELS 1 1 ASP 9.581 9.956 9.770 80 80 160 2 2 PRO 7.911 9.199 8.487 80 60 140 3 3 ASN 6.160 6.626 6.397 80 80 160 4 4 ALA 4.602 5.977 4.908 80 20 100 5 5 GLU 2.648 3.378 3.075 80 100 180 6 6 PHE 1.934 2.033 1.997 80 140 220 7 7 ASP 1.420 2.165 1.831 80 80 160 8 8 PRO 1.580 1.941 1.744 80 60 140 9 9 ASP 1.486 2.053 1.792 80 80 160 10 10 LEU .933 1.664 1.349 80 80 160 11 11 PRO .967 .830 .911 80 60 140 12 12 GLY .835 .000 .835 80 0 80 13 13 GLY .644 .000 .644 80 0 80 14 14 GLY .644 .000 .644 80 0 80 15 15 LEU .513 1.375 1.038 80 80 160 16 16 HIS .323 .512 .446 80 120 200 17 17 ARG .197 1.465 1.175 80 140 220 18 18 CYS .179 .246 .204 80 40 120 19 19 LEU .306 1.162 .850 80 80 160 20 20 ALA .365 .395 .371 80 20 100 21 21 CYS .355 .318 .343 80 40 120 22 22 ALA .267 .328 .281 80 20 100 23 23 ARG .246 1.825 1.463 80 140 220 24 24 TYR .328 1.209 1.005 80 160 240 25 25 PHE .350 .938 .777 80 140 220 26 26 ILE .352 1.222 .899 80 80 160 27 27 ASP .258 1.301 .938 80 80 160 28 28 SER .191 .410 .284 80 40 120 29 29 THR .203 .357 .280 80 60 140 30 30 ASN .243 .851 .626 80 80 160 31 31 LEU .211 .308 .264 80 80 160 32 32 LYS .213 1.526 1.146 80 100 180 33 33 THR .320 .442 .377 80 60 140 34 34 HIS .370 .393 .384 80 120 200 35 35 PHE .349 .942 .780 80 140 220 36 36 ARG .555 2.390 1.935 80 140 220 37 37 SER .414 .890 .615 80 40 120 38 38 LYS .312 1.902 1.432 80 100 180 39 39 ASP .413 1.285 .954 80 80 160 40 40 HIS .244 .207 .222 80 120 200 41 41 LYS .320 1.173 .900 80 100 180 42 42 LYS .485 1.292 1.016 80 100 180 43 43 ARG .621 2.056 1.683 80 140 220 44 44 LEU .791 .948 .873 80 80 160 45 45 LYS 1.104 2.195 1.794 80 100 180 46 46 GLN 1.327 2.047 1.764 80 100 180 47 47 LEU 1.411 1.596 1.507 80 80 160 48 48 SER 2.037 2.299 2.128 80 40 120 49 49 VAL 3.187 3.854 3.489 80 60 140 50 50 GLU 4.526 5.712 5.218 80 100 180 51 51 PRO 6.661 5.983 6.379 80 60 140 52 52 TYR 9.103 11.137 10.503 80 160 240 53 53 SER 12.176 11.933 12.096 80 40 120 54 54 GLN 14.954 17.136 16.202 80 100 180 55 55 GLU 15.860 16.371 16.146 80 100 180 56 56 GLU 16.356 15.121 15.682 80 100 180 57 57 ALA 17.354 16.663 17.218 80 20 100 58 58 GLU 20.112 20.620 20.396 80 100 180 59 59 ARG 21.989 23.199 22.766 80 140 220 60 60 ALA 24.574 24.298 24.519 80 20 100 61 61 ALA 26.659 26.829 26.693 80 20 100 62 62 GLY 28.705 .000 28.705 80 0 80 63 63 MET 31.215 32.152 31.687 80 80 160 64 64 GLY 33.794 .000 33.794 80 0 80 65 65 SER 36.349 35.927 36.208 80 40 120 66 66 TYR 38.943 40.873 40.240 80 160 240 67 67 VAL 40.953 42.468 41.718 60 60 120 68 68 ZIN .000 .344 .344 0 20 20 ENDMDL Overall RMS deviation: 12.7413 12.3036 12.5260 5340 5260 10600