MODEL 1 1 1 ASP 5.576 4.148 4.914 4 4 8 2 2 PRO 3.843 3.400 3.660 4 3 7 3 3 ASN 3.542 4.548 4.076 4 4 8 4 4 ALA 1.840 2.079 1.890 4 1 5 5 5 GLU 1.445 3.281 2.629 4 5 9 6 6 PHE .671 1.865 1.541 4 7 11 7 7 ASP .494 1.123 .867 4 4 8 8 8 PRO .731 1.251 .988 4 3 7 9 9 ASP .732 1.396 1.115 4 4 8 10 10 LEU .424 1.010 .774 4 4 8 11 11 PRO .352 .422 .384 4 3 7 12 12 GLY .280 .000 .280 4 0 4 13 13 GLY .490 .000 .490 4 0 4 14 14 GLY .409 .000 .409 4 0 4 15 15 LEU .377 .218 .308 4 4 8 16 16 HIS .088 .048 .067 4 6 10 17 17 ARG .157 1.049 .842 4 7 11 18 18 CYS .195 .198 .196 4 2 6 19 19 LEU .371 .421 .397 4 4 8 20 20 ALA .425 .462 .432 4 1 5 21 21 CYS .401 .326 .377 4 2 6 22 22 ALA .268 .394 .298 4 1 5 23 23 ARG .215 2.006 1.605 4 7 11 24 24 TYR .123 .914 .750 4 8 12 25 25 PHE .205 .909 .736 4 7 11 26 26 ILE .439 .670 .566 4 4 8 27 27 ASP .575 1.266 .983 4 4 8 28 28 SER .338 .486 .394 4 2 6 29 29 THR .180 .178 .180 4 3 7 30 30 ASN .254 .492 .392 4 4 8 31 31 LEU .262 .430 .356 4 4 8 32 32 LYS .278 2.044 1.535 4 5 9 33 33 THR .384 .462 .419 4 3 7 34 34 HIS .309 .222 .261 4 6 10 35 35 PHE .390 1.030 .855 4 7 11 36 36 ARG .761 2.544 2.080 4 7 11 37 37 SER .404 1.237 .787 4 2 6 38 38 LYS .315 1.463 1.110 4 5 9 39 39 ASP .369 2.038 1.464 4 4 8 40 40 HIS .225 .158 .188 4 6 10 41 41 LYS .486 .646 .580 4 5 9 42 42 LYS .749 .920 .848 4 5 9 43 43 ARG 1.000 2.135 1.807 4 7 11 44 44 LEU 1.096 .996 1.047 4 4 8 45 45 LYS 1.233 2.278 1.887 4 5 9 46 46 GLN 1.489 .994 1.239 4 5 9 47 47 LEU 1.990 2.526 2.274 4 4 8 48 48 SER 2.627 2.766 2.674 4 2 6 49 49 VAL 5.670 6.441 6.013 4 3 7 50 50 GLU 6.113 7.821 7.112 4 5 9 51 51 PRO 7.445 8.669 7.992 4 3 7 52 52 TYR 6.674 9.881 8.941 4 8 12 53 53 SER 8.014 7.008 7.693 4 2 6 54 54 GLN 10.464 12.260 11.497 4 5 9 55 55 GLU 11.649 14.082 13.057 4 5 9 56 56 GLU 12.516 12.657 12.595 4 5 9 57 57 ALA 11.373 11.027 11.305 4 1 5 58 58 GLU 12.757 15.129 14.124 4 5 9 59 59 ARG 14.184 16.133 15.453 4 7 11 60 60 ALA 16.723 14.861 16.367 4 1 5 61 61 ALA 17.805 19.835 18.229 4 1 5 62 62 GLY 17.618 .000 17.618 4 0 4 63 63 MET 18.261 17.793 18.028 4 4 8 64 64 GLY 20.872 .000 20.872 4 0 4 65 65 SER 22.776 21.711 22.427 4 2 6 66 66 TYR 25.686 28.322 27.471 4 8 12 67 67 VAL 27.070 26.617 26.845 3 3 6 68 68 ZIN .000 .223 .223 0 1 1 ENDMDL Model RMS deviations: 8.3198 8.5227 8.4211 267 263 530 MODEL 2 1 1 ASP 12.244 11.026 11.651 4 4 8 2 2 PRO 10.319 12.906 11.499 4 3 7 3 3 ASN 6.605 6.308 6.458 4 4 8 4 4 ALA 5.412 6.323 5.606 4 1 5 5 5 GLU 3.347 2.170 2.756 4 5 9 6 6 PHE 2.226 3.220 2.899 4 7 11 7 7 ASP 1.548 2.108 1.849 4 4 8 8 8 PRO 1.872 2.587 2.207 4 3 7 9 9 ASP 1.254 1.836 1.572 4 4 8 10 10 LEU .903 2.015 1.561 4 4 8 11 11 PRO .576 .717 .640 4 3 7 12 12 GLY .450 .000 .450 4 0 4 13 13 GLY .510 .000 .510 4 0 4 14 14 GLY .359 .000 .359 4 0 4 15 15 LEU .442 .819 .658 4 4 8 16 16 HIS .227 .233 .230 4 6 10 17 17 ARG .200 1.592 1.275 4 7 11 18 18 CYS .147 .169 .155 4 2 6 19 19 LEU .168 .444 .336 4 4 8 20 20 ALA .170 .109 .160 4 1 5 21 21 CYS .189 .160 .180 4 2 6 22 22 ALA .272 .253 .269 4 1 5 23 23 ARG .279 2.279 1.826 4 7 11 24 24 TYR .200 1.011 .833 4 8 12 25 25 PHE .111 .917 .734 4 7 11 26 26 ILE .197 .268 .235 4 4 8 27 27 ASP .232 .954 .694 4 4 8 28 28 SER .225 .250 .234 4 2 6 29 29 THR .266 .320 .290 4 3 7 30 30 ASN .287 .361 .326 4 4 8 31 31 LEU .199 .447 .346 4 4 8 32 32 LYS .102 1.457 1.088 4 5 9 33 33 THR .200 .296 .246 4 3 7 34 34 HIS .181 .168 .173 4 6 10 35 35 PHE .244 1.011 .820 4 7 11 36 36 ARG .608 2.276 1.852 4 7 11 37 37 SER .412 .610 .487 4 2 6 38 38 LYS .413 2.654 1.997 4 5 9 39 39 ASP .372 1.347 .988 4 4 8 40 40 HIS .278 .158 .214 4 6 10 41 41 LYS .249 1.525 1.148 4 5 9 42 42 LYS .322 1.278 .977 4 5 9 43 43 ARG .617 2.370 1.927 4 7 11 44 44 LEU .629 1.112 .903 4 4 8 45 45 LYS .791 1.500 1.236 4 5 9 46 46 GLN 1.059 .954 1.002 4 5 9 47 47 LEU 1.088 1.361 1.232 4 4 8 48 48 SER 2.544 2.182 2.429 4 2 6 49 49 VAL 5.726 6.874 6.244 4 3 7 50 50 GLU 7.127 9.700 8.652 4 5 9 51 51 PRO 7.936 6.402 7.318 4 3 7 52 52 TYR 10.143 10.793 10.581 4 8 12 53 53 SER 11.552 10.076 11.082 4 2 6 54 54 GLN 13.345 15.806 14.763 4 5 9 55 55 GLU 15.377 16.298 15.896 4 5 9 56 56 GLU 14.433 11.753 13.013 4 5 9 57 57 ALA 14.893 13.387 14.604 4 1 5 58 58 GLU 16.458 17.171 16.858 4 5 9 59 59 ARG 18.785 20.178 19.683 4 7 11 60 60 ALA 20.858 20.765 20.839 4 1 5 61 61 ALA 21.363 20.570 21.207 4 1 5 62 62 GLY 23.862 .000 23.862 4 0 4 63 63 MET 26.453 28.823 27.664 4 4 8 64 64 GLY 28.514 .000 28.514 4 0 4 65 65 SER 30.689 30.182 30.521 4 2 6 66 66 TYR 33.367 34.838 34.355 4 8 12 67 67 VAL 35.867 37.844 36.869 3 3 6 68 68 ZIN .000 .160 .160 0 1 1 ENDMDL Model RMS deviations: 11.0917 10.9039 10.9989 267 263 530 MODEL 3 1 1 ASP 7.745 7.674 7.709 4 4 8 2 2 PRO 4.724 5.488 5.066 4 3 7 3 3 ASN 3.085 4.714 3.984 4 4 8 4 4 ALA 2.474 2.638 2.508 4 1 5 5 5 GLU 1.984 4.214 3.408 4 5 9 6 6 PHE 1.264 1.854 1.664 4 7 11 7 7 ASP 1.494 2.330 1.957 4 4 8 8 8 PRO 2.278 2.576 2.410 4 3 7 9 9 ASP 2.081 2.805 2.470 4 4 8 10 10 LEU 1.457 2.058 1.783 4 4 8 11 11 PRO .778 .740 .762 4 3 7 12 12 GLY .249 .000 .249 4 0 4 13 13 GLY .708 .000 .708 4 0 4 14 14 GLY .914 .000 .914 4 0 4 15 15 LEU .583 1.073 .863 4 4 8 16 16 HIS .240 .224 .230 4 6 10 17 17 ARG .215 1.355 1.089 4 7 11 18 18 CYS .276 .201 .254 4 2 6 19 19 LEU .440 .536 .490 4 4 8 20 20 ALA .435 .388 .426 4 1 5 21 21 CYS .392 .278 .358 4 2 6 22 22 ALA .369 .563 .415 4 1 5 23 23 ARG .276 2.062 1.654 4 7 11 24 24 TYR .213 1.621 1.329 4 8 12 25 25 PHE .213 .916 .742 4 7 11 26 26 ILE .296 .513 .419 4 4 8 27 27 ASP .363 1.522 1.106 4 4 8 28 28 SER .358 .550 .432 4 2 6 29 29 THR .373 .686 .530 4 3 7 30 30 ASN .366 .823 .637 4 4 8 31 31 LEU .290 .455 .382 4 4 8 32 32 LYS .268 1.186 .902 4 5 9 33 33 THR .407 .445 .424 4 3 7 34 34 HIS .394 .211 .298 4 6 10 35 35 PHE .556 .907 .797 4 7 11 36 36 ARG .876 2.145 1.791 4 7 11 37 37 SER .496 1.589 1.003 4 2 6 38 38 LYS .393 2.184 1.649 4 5 9 39 39 ASP .657 1.705 1.292 4 4 8 40 40 HIS .388 .192 .287 4 6 10 41 41 LYS .502 1.709 1.317 4 5 9 42 42 LYS .799 1.479 1.224 4 5 9 43 43 ARG .891 2.412 1.998 4 7 11 44 44 LEU 1.003 1.188 1.099 4 4 8 45 45 LYS 1.653 2.415 2.111 4 5 9 46 46 GLN 1.760 1.439 1.590 4 5 9 47 47 LEU 1.610 1.652 1.631 4 4 8 48 48 SER 1.965 2.793 2.275 4 2 6 49 49 VAL 4.024 4.853 4.398 4 3 7 50 50 GLU 5.965 8.275 7.339 4 5 9 51 51 PRO 5.892 6.006 5.942 4 3 7 52 52 TYR 7.282 7.413 7.370 4 8 12 53 53 SER 9.933 11.895 10.627 4 2 6 54 54 GLN 10.861 9.944 10.362 4 5 9 55 55 GLU 12.841 14.582 13.835 4 5 9 56 56 GLU 12.750 14.813 13.934 4 5 9 57 57 ALA 10.633 10.375 10.582 4 1 5 58 58 GLU 10.859 14.261 12.861 4 5 9 59 59 ARG 9.651 9.543 9.582 4 7 11 60 60 ALA 12.290 12.052 12.243 4 1 5 61 61 ALA 14.864 14.588 14.809 4 1 5 62 62 GLY 17.663 .000 17.663 4 0 4 63 63 MET 19.225 20.226 19.732 4 4 8 64 64 GLY 22.324 .000 22.324 4 0 4 65 65 SER 25.110 24.600 24.941 4 2 6 66 66 TYR 28.156 29.221 28.870 4 8 12 67 67 VAL 31.389 32.602 32.001 3 3 6 68 68 ZIN .000 .185 .185 0 1 1 ENDMDL Model RMS deviations: 8.5334 8.6828 8.6079 267 263 530 MODEL 4 1 1 ASP 3.839 2.160 3.115 4 4 8 2 2 PRO 3.086 5.079 4.062 4 3 7 3 3 ASN 2.106 3.702 3.012 4 4 8 4 4 ALA 1.313 1.228 1.296 4 1 5 5 5 GLU 1.396 2.857 2.324 4 5 9 6 6 PHE 1.270 1.792 1.622 4 7 11 7 7 ASP 1.317 2.374 1.919 4 4 8 8 8 PRO 2.283 2.980 2.605 4 3 7 9 9 ASP 2.003 2.571 2.304 4 4 8 10 10 LEU 1.211 1.866 1.573 4 4 8 11 11 PRO .660 .555 .617 4 3 7 12 12 GLY .505 .000 .505 4 0 4 13 13 GLY .434 .000 .434 4 0 4 14 14 GLY .496 .000 .496 4 0 4 15 15 LEU .532 .836 .701 4 4 8 16 16 HIS .275 .743 .601 4 6 10 17 17 ARG .317 1.697 1.367 4 7 11 18 18 CYS .275 .348 .301 4 2 6 19 19 LEU .198 .597 .445 4 4 8 20 20 ALA .311 .398 .330 4 1 5 21 21 CYS .233 .287 .252 4 2 6 22 22 ALA .188 .133 .178 4 1 5 23 23 ARG .227 2.360 1.888 4 7 11 24 24 TYR .195 .863 .714 4 8 12 25 25 PHE .255 .945 .769 4 7 11 26 26 ILE .244 .451 .362 4 4 8 27 27 ASP .316 1.459 1.055 4 4 8 28 28 SER .404 .553 .459 4 2 6 29 29 THR .441 .780 .610 4 3 7 30 30 ASN .331 .726 .564 4 4 8 31 31 LEU .232 .467 .369 4 4 8 32 32 LYS .234 2.116 1.585 4 5 9 33 33 THR .332 .362 .345 4 3 7 34 34 HIS .425 .336 .374 4 6 10 35 35 PHE .570 .942 .826 4 7 11 36 36 ARG .707 1.630 1.368 4 7 11 37 37 SER .403 1.153 .743 4 2 6 38 38 LYS .204 2.510 1.876 4 5 9 39 39 ASP .396 1.167 .871 4 4 8 40 40 HIS .228 .466 .389 4 6 10 41 41 LYS .495 1.073 .865 4 5 9 42 42 LYS .730 2.444 1.886 4 5 9 43 43 ARG 1.235 3.838 3.151 4 7 11 44 44 LEU 1.613 1.079 1.372 4 4 8 45 45 LYS 2.472 2.400 2.432 4 5 9 46 46 GLN 3.740 3.704 3.720 4 5 9 47 47 LEU 4.675 2.974 3.918 4 4 8 48 48 SER 5.778 4.992 5.529 4 2 6 49 49 VAL 6.951 9.065 7.927 4 3 7 50 50 GLU 8.165 9.779 9.097 4 5 9 51 51 PRO 10.603 9.268 10.053 4 3 7 52 52 TYR 13.474 15.286 14.707 4 8 12 53 53 SER 16.894 17.254 17.015 4 2 6 54 54 GLN 20.318 22.309 21.447 4 5 9 55 55 GLU 21.067 20.377 20.687 4 5 9 56 56 GLU 21.118 20.072 20.544 4 5 9 57 57 ALA 21.175 20.263 20.996 4 1 5 58 58 GLU 24.149 25.638 24.987 4 5 9 59 59 ARG 25.408 24.291 24.703 4 7 11 60 60 ALA 28.449 28.296 28.419 4 1 5 61 61 ALA 30.035 29.387 29.907 4 1 5 62 62 GLY 32.784 .000 32.784 4 0 4 63 63 MET 36.116 35.633 35.875 4 4 8 64 64 GLY 38.899 .000 38.899 4 0 4 65 65 SER 41.812 41.938 41.854 4 2 6 66 66 TYR 42.932 46.284 45.194 4 8 12 67 67 VAL 43.731 44.532 44.134 3 3 6 68 68 ZIN .000 .367 .367 0 1 1 ENDMDL Model RMS deviations: 14.7053 14.0636 14.3905 267 263 530 MODEL 5 1 1 ASP 5.890 4.018 5.042 4 4 8 2 2 PRO 6.094 8.365 7.156 4 3 7 3 3 ASN 4.195 3.391 3.814 4 4 8 4 4 ALA 3.643 4.009 3.719 4 1 5 5 5 GLU 3.122 5.210 4.406 4 5 9 6 6 PHE 2.656 2.713 2.692 4 7 11 7 7 ASP 1.517 3.296 2.566 4 4 8 8 8 PRO .674 .790 .726 4 3 7 9 9 ASP .582 .989 .812 4 4 8 10 10 LEU .681 1.534 1.187 4 4 8 11 11 PRO .520 .827 .669 4 3 7 12 12 GLY .632 .000 .632 4 0 4 13 13 GLY .714 .000 .714 4 0 4 14 14 GLY .678 .000 .678 4 0 4 15 15 LEU .741 .774 .758 4 4 8 16 16 HIS .282 .186 .229 4 6 10 17 17 ARG .174 1.653 1.323 4 7 11 18 18 CYS .129 .103 .121 4 2 6 19 19 LEU .288 .335 .313 4 4 8 20 20 ALA .318 .359 .327 4 1 5 21 21 CYS .281 .135 .242 4 2 6 22 22 ALA .122 .236 .152 4 1 5 23 23 ARG .138 2.645 2.112 4 7 11 24 24 TYR .177 .943 .777 4 8 12 25 25 PHE .156 .923 .742 4 7 11 26 26 ILE .240 .418 .341 4 4 8 27 27 ASP .172 .888 .640 4 4 8 28 28 SER .215 .327 .258 4 2 6 29 29 THR .272 .246 .261 4 3 7 30 30 ASN .119 .398 .294 4 4 8 31 31 LEU .199 .459 .354 4 4 8 32 32 LYS .260 2.348 1.759 4 5 9 33 33 THR .173 .325 .250 4 3 7 34 34 HIS .097 .090 .093 4 6 10 35 35 PHE .262 .848 .694 4 7 11 36 36 ARG .319 2.577 2.065 4 7 11 37 37 SER .290 .745 .491 4 2 6 38 38 LYS .176 1.120 .843 4 5 9 39 39 ASP .063 1.041 .737 4 4 8 40 40 HIS .155 .146 .150 4 6 10 41 41 LYS .249 .554 .445 4 5 9 42 42 LYS .341 1.285 .985 4 5 9 43 43 ARG .616 1.567 1.304 4 7 11 44 44 LEU .984 1.036 1.010 4 4 8 45 45 LYS 1.202 2.686 2.156 4 5 9 46 46 GLN 1.698 2.248 2.022 4 5 9 47 47 LEU 2.169 2.784 2.496 4 4 8 48 48 SER 1.745 4.368 2.897 4 2 6 49 49 VAL 2.107 3.553 2.819 4 3 7 50 50 GLU 4.771 6.566 5.837 4 5 9 51 51 PRO 6.828 7.700 7.215 4 3 7 52 52 TYR 8.959 8.310 8.532 4 8 12 53 53 SER 10.728 11.384 10.951 4 2 6 54 54 GLN 13.008 15.723 14.579 4 5 9 55 55 GLU 12.844 16.301 14.864 4 5 9 56 56 GLU 10.398 9.647 9.988 4 5 9 57 57 ALA 9.849 8.303 9.560 4 1 5 58 58 GLU 12.645 14.040 13.438 4 5 9 59 59 ARG 13.726 16.950 15.854 4 7 11 60 60 ALA 13.523 11.656 13.171 4 1 5 61 61 ALA 15.298 15.520 15.343 4 1 5 62 62 GLY 16.998 .000 16.998 4 0 4 63 63 MET 19.469 21.276 20.393 4 4 8 64 64 GLY 22.238 .000 22.238 4 0 4 65 65 SER 25.191 25.782 25.390 4 2 6 66 66 TYR 26.759 27.407 27.193 4 8 12 67 67 VAL 29.556 30.292 29.926 3 3 6 68 68 ZIN .000 .113 .113 0 1 1 ENDMDL Model RMS deviations: 8.5521 8.8385 8.6954 267 263 530 MODEL 6 1 1 ASP 10.935 12.302 11.638 4 4 8 2 2 PRO 7.147 8.911 7.951 4 3 7 3 3 ASN 4.933 4.901 4.917 4 4 8 4 4 ALA 5.459 6.865 5.767 4 1 5 5 5 GLU 4.251 6.731 5.762 4 5 9 6 6 PHE 2.473 2.580 2.541 4 7 11 7 7 ASP 1.063 1.207 1.137 4 4 8 8 8 PRO .960 1.471 1.206 4 3 7 9 9 ASP .553 .934 .768 4 4 8 10 10 LEU .372 1.098 .820 4 4 8 11 11 PRO .417 .593 .500 4 3 7 12 12 GLY .305 .000 .305 4 0 4 13 13 GLY .303 .000 .303 4 0 4 14 14 GLY .179 .000 .179 4 0 4 15 15 LEU .215 .316 .270 4 4 8 16 16 HIS .213 .393 .333 4 6 10 17 17 ARG .154 1.821 1.455 4 7 11 18 18 CYS .162 .197 .175 4 2 6 19 19 LEU .189 .396 .311 4 4 8 20 20 ALA .239 .279 .248 4 1 5 21 21 CYS .204 .201 .203 4 2 6 22 22 ALA .177 .211 .184 4 1 5 23 23 ARG .112 2.033 1.623 4 7 11 24 24 TYR .318 1.116 .930 4 8 12 25 25 PHE .296 .987 .807 4 7 11 26 26 ILE .234 .560 .429 4 4 8 27 27 ASP .247 .631 .479 4 4 8 28 28 SER .160 .121 .148 4 2 6 29 29 THR .226 .199 .215 4 3 7 30 30 ASN .238 .802 .592 4 4 8 31 31 LEU .539 1.700 1.261 4 4 8 32 32 LYS .617 2.690 2.046 4 5 9 33 33 THR .302 .421 .358 4 3 7 34 34 HIS .188 .189 .189 4 6 10 35 35 PHE .368 1.046 .864 4 7 11 36 36 ARG .676 3.072 2.484 4 7 11 37 37 SER .389 .886 .602 4 2 6 38 38 LYS .317 1.670 1.263 4 5 9 39 39 ASP .312 2.783 1.980 4 4 8 40 40 HIS .264 .257 .260 4 6 10 41 41 LYS .498 .665 .596 4 5 9 42 42 LYS .670 1.196 .997 4 5 9 43 43 ARG .885 1.362 1.211 4 7 11 44 44 LEU 1.042 1.167 1.106 4 4 8 45 45 LYS 1.521 2.246 1.957 4 5 9 46 46 GLN 1.754 2.367 2.116 4 5 9 47 47 LEU 1.393 1.235 1.316 4 4 8 48 48 SER 2.768 1.731 2.471 4 2 6 49 49 VAL 4.606 5.739 5.122 4 3 7 50 50 GLU 5.062 4.178 4.592 4 5 9 51 51 PRO 7.454 8.189 7.777 4 3 7 52 52 TYR 8.464 7.565 7.876 4 8 12 53 53 SER 11.654 11.524 11.611 4 2 6 54 54 GLN 11.350 13.405 12.533 4 5 9 55 55 GLU 11.621 11.020 11.291 4 5 9 56 56 GLU 13.468 10.576 11.948 4 5 9 57 57 ALA 16.377 16.038 16.309 4 1 5 58 58 GLU 17.237 16.482 16.822 4 5 9 59 59 ARG 17.377 19.475 18.739 4 7 11 60 60 ALA 20.146 19.248 19.970 4 1 5 61 61 ALA 22.520 23.213 22.660 4 1 5 62 62 GLY 22.425 .000 22.425 4 0 4 63 63 MET 25.370 25.369 25.370 4 4 8 64 64 GLY 28.190 .000 28.190 4 0 4 65 65 SER 31.344 32.101 31.599 4 2 6 66 66 TYR 32.336 29.058 30.190 4 8 12 67 67 VAL 35.156 36.009 35.585 3 3 6 68 68 ZIN .000 .201 .201 0 1 1 ENDMDL Model RMS deviations: 10.7429 9.7995 10.2856 267 263 530 MODEL 7 1 1 ASP 7.146 5.254 6.272 4 4 8 2 2 PRO 5.971 7.074 6.467 4 3 7 3 3 ASN 4.960 6.057 5.535 4 4 8 4 4 ALA 3.376 4.377 3.598 4 1 5 5 5 GLU 2.509 4.849 3.982 4 5 9 6 6 PHE 1.530 2.020 1.857 4 7 11 7 7 ASP 1.679 2.499 2.129 4 4 8 8 8 PRO 2.067 2.655 2.337 4 3 7 9 9 ASP 1.735 2.318 2.047 4 4 8 10 10 LEU 1.065 1.947 1.569 4 4 8 11 11 PRO 1.701 .483 1.324 4 3 7 12 12 GLY .399 .000 .399 4 0 4 13 13 GLY .997 .000 .997 4 0 4 14 14 GLY 1.141 .000 1.141 4 0 4 15 15 LEU .689 .820 .757 4 4 8 16 16 HIS .311 .185 .243 4 6 10 17 17 ARG .193 1.868 1.495 4 7 11 18 18 CYS .254 .244 .251 4 2 6 19 19 LEU .267 1.387 .999 4 4 8 20 20 ALA .181 .312 .214 4 1 5 21 21 CYS .141 .159 .147 4 2 6 22 22 ALA .376 .399 .380 4 1 5 23 23 ARG .342 2.903 2.325 4 7 11 24 24 TYR .324 1.968 1.618 4 8 12 25 25 PHE .389 1.019 .846 4 7 11 26 26 ILE .293 .361 .329 4 4 8 27 27 ASP .383 1.763 1.276 4 4 8 28 28 SER .341 .638 .461 4 2 6 29 29 THR .198 .345 .271 4 3 7 30 30 ASN .171 .515 .384 4 4 8 31 31 LEU .486 1.766 1.295 4 4 8 32 32 LYS .450 2.941 2.213 4 5 9 33 33 THR .289 .283 .286 4 3 7 34 34 HIS .189 .229 .214 4 6 10 35 35 PHE .194 1.037 .836 4 7 11 36 36 ARG .308 2.023 1.625 4 7 11 37 37 SER .137 .423 .268 4 2 6 38 38 LYS .185 1.860 1.392 4 5 9 39 39 ASP .061 .857 .607 4 4 8 40 40 HIS .102 .176 .151 4 6 10 41 41 LYS .124 .518 .395 4 5 9 42 42 LYS .148 1.411 1.057 4 5 9 43 43 ARG .218 2.817 2.251 4 7 11 44 44 LEU .333 1.202 .882 4 4 8 45 45 LYS .418 1.233 .960 4 5 9 46 46 GLN .289 2.821 2.112 4 5 9 47 47 LEU .335 2.260 1.615 4 4 8 48 48 SER 1.297 1.422 1.340 4 2 6 49 49 VAL 3.149 4.929 4.010 4 3 7 50 50 GLU 2.974 4.493 3.892 4 5 9 51 51 PRO 5.412 5.592 5.490 4 3 7 52 52 TYR 6.310 8.408 7.772 4 8 12 53 53 SER 7.202 5.822 6.773 4 2 6 54 54 GLN 10.364 12.032 11.321 4 5 9 55 55 GLU 10.234 9.123 9.633 4 5 9 56 56 GLU 11.739 11.720 11.729 4 5 9 57 57 ALA 13.574 14.595 13.784 4 1 5 58 58 GLU 15.319 15.626 15.490 4 5 9 59 59 ARG 17.163 20.793 19.551 4 7 11 60 60 ALA 17.504 16.823 17.370 4 1 5 61 61 ALA 20.916 19.863 20.709 4 1 5 62 62 GLY 23.293 .000 23.293 4 0 4 63 63 MET 25.711 23.226 24.500 4 4 8 64 64 GLY 27.298 .000 27.298 4 0 4 65 65 SER 30.003 30.076 30.027 4 2 6 66 66 TYR 32.989 34.859 34.247 4 8 12 67 67 VAL 35.811 37.144 36.484 3 3 6 68 68 ZIN .000 .199 .199 0 1 1 ENDMDL Model RMS deviations: 10.2397 10.0861 10.1638 267 263 530 MODEL 8 1 1 ASP 7.059 8.638 7.888 4 4 8 2 2 PRO 6.060 6.928 6.447 4 3 7 3 3 ASN 5.545 4.567 5.079 4 4 8 4 4 ALA 6.676 7.221 6.788 4 1 5 5 5 GLU 7.031 9.942 8.768 4 5 9 6 6 PHE 3.806 3.593 3.672 4 7 11 7 7 ASP 2.555 1.729 2.182 4 4 8 8 8 PRO 2.800 3.257 3.004 4 3 7 9 9 ASP 1.817 1.971 1.896 4 4 8 10 10 LEU .791 1.068 .940 4 4 8 11 11 PRO .560 .648 .600 4 3 7 12 12 GLY .768 .000 .768 4 0 4 13 13 GLY .788 .000 .788 4 0 4 14 14 GLY .600 .000 .600 4 0 4 15 15 LEU .952 1.201 1.084 4 4 8 16 16 HIS .282 .604 .501 4 6 10 17 17 ARG .138 1.034 .829 4 7 11 18 18 CYS .227 .268 .241 4 2 6 19 19 LEU .399 .777 .617 4 4 8 20 20 ALA .502 .571 .517 4 1 5 21 21 CYS .421 .479 .441 4 2 6 22 22 ALA .350 .391 .358 4 1 5 23 23 ARG .261 3.123 2.496 4 7 11 24 24 TYR .266 .953 .793 4 8 12 25 25 PHE .237 .914 .743 4 7 11 26 26 ILE .538 .775 .667 4 4 8 27 27 ASP .429 1.104 .837 4 4 8 28 28 SER .277 .227 .261 4 2 6 29 29 THR .389 .547 .463 4 3 7 30 30 ASN .380 .545 .470 4 4 8 31 31 LEU .321 .450 .391 4 4 8 32 32 LYS .543 3.409 2.567 4 5 9 33 33 THR .630 .696 .659 4 3 7 34 34 HIS .548 .379 .454 4 6 10 35 35 PHE .721 1.098 .978 4 7 11 36 36 ARG .996 2.365 1.980 4 7 11 37 37 SER .625 1.419 .965 4 2 6 38 38 LYS .494 3.370 2.534 4 5 9 39 39 ASP .687 1.332 1.060 4 4 8 40 40 HIS .371 .324 .343 4 6 10 41 41 LYS .291 .715 .567 4 5 9 42 42 LYS .647 1.161 .967 4 5 9 43 43 ARG 1.139 1.633 1.472 4 7 11 44 44 LEU 1.212 1.273 1.243 4 4 8 45 45 LYS 1.193 2.452 1.993 4 5 9 46 46 GLN 1.608 2.354 2.056 4 5 9 47 47 LEU 2.309 2.576 2.446 4 4 8 48 48 SER 3.026 2.926 2.993 4 2 6 49 49 VAL 4.817 4.714 4.773 4 3 7 50 50 GLU 6.986 9.296 8.348 4 5 9 51 51 PRO 9.983 8.066 9.210 4 3 7 52 52 TYR 12.763 13.935 13.556 4 8 12 53 53 SER 15.752 15.090 15.534 4 2 6 54 54 GLN 18.903 20.332 19.710 4 5 9 55 55 GLU 19.447 23.257 21.647 4 5 9 56 56 GLU 16.957 17.002 16.982 4 5 9 57 57 ALA 17.070 18.413 17.347 4 1 5 58 58 GLU 14.966 11.507 13.157 4 5 9 59 59 ARG 15.759 13.055 14.099 4 7 11 60 60 ALA 19.742 19.874 19.768 4 1 5 61 61 ALA 21.622 20.290 21.362 4 1 5 62 62 GLY 23.414 .000 23.414 4 0 4 63 63 MET 20.890 22.905 21.920 4 4 8 64 64 GLY 18.682 .000 18.682 4 0 4 65 65 SER 16.592 18.609 17.290 4 2 6 66 66 TYR 13.130 11.446 12.033 4 8 12 67 67 VAL 11.444 12.359 11.910 3 3 6 68 68 ZIN .000 .389 .389 0 1 1 ENDMDL Model RMS deviations: 8.9782 8.2427 8.6211 267 263 530 MODEL 9 1 1 ASP 3.414 3.946 3.690 4 4 8 2 2 PRO 4.077 5.210 4.597 4 3 7 3 3 ASN 4.446 6.390 5.504 4 4 8 4 4 ALA 1.998 1.915 1.982 4 1 5 5 5 GLU 2.079 4.690 3.761 4 5 9 6 6 PHE 1.880 2.646 2.396 4 7 11 7 7 ASP 1.135 1.489 1.324 4 4 8 8 8 PRO 1.285 1.681 1.468 4 3 7 9 9 ASP 1.305 2.276 1.855 4 4 8 10 10 LEU .694 1.158 .955 4 4 8 11 11 PRO .259 .473 .366 4 3 7 12 12 GLY .272 .000 .272 4 0 4 13 13 GLY .430 .000 .430 4 0 4 14 14 GLY .511 .000 .511 4 0 4 15 15 LEU .376 .284 .333 4 4 8 16 16 HIS .323 .553 .474 4 6 10 17 17 ARG .268 1.096 .889 4 7 11 18 18 CYS .195 .177 .189 4 2 6 19 19 LEU .207 .434 .340 4 4 8 20 20 ALA .156 .141 .153 4 1 5 21 21 CYS .316 .265 .300 4 2 6 22 22 ALA .439 .463 .444 4 1 5 23 23 ARG .382 1.158 .952 4 7 11 24 24 TYR .356 .959 .809 4 8 12 25 25 PHE .174 .934 .752 4 7 11 26 26 ILE .299 .592 .469 4 4 8 27 27 ASP .548 .823 .699 4 4 8 28 28 SER .448 .611 .508 4 2 6 29 29 THR .374 .535 .450 4 3 7 30 30 ASN .313 .466 .397 4 4 8 31 31 LEU .179 .401 .310 4 4 8 32 32 LYS .179 2.069 1.547 4 5 9 33 33 THR .287 .423 .352 4 3 7 34 34 HIS .395 .228 .306 4 6 10 35 35 PHE .467 .879 .756 4 7 11 36 36 ARG 1.156 3.193 2.641 4 7 11 37 37 SER .802 1.533 1.101 4 2 6 38 38 LYS .607 2.421 1.849 4 5 9 39 39 ASP .603 1.252 .983 4 4 8 40 40 HIS .460 .181 .323 4 6 10 41 41 LYS .715 1.007 .889 4 5 9 42 42 LYS .837 1.711 1.392 4 5 9 43 43 ARG 1.480 2.108 1.904 4 7 11 44 44 LEU 1.956 1.627 1.799 4 4 8 45 45 LYS 2.424 3.132 2.839 4 5 9 46 46 GLN 2.995 3.590 3.339 4 5 9 47 47 LEU 3.597 3.923 3.763 4 4 8 48 48 SER 4.380 3.000 3.974 4 2 6 49 49 VAL 6.993 9.046 7.938 4 3 7 50 50 GLU 6.929 8.839 8.046 4 5 9 51 51 PRO 4.655 3.154 4.080 4 3 7 52 52 TYR 6.734 9.686 8.813 4 8 12 53 53 SER 8.678 8.001 8.458 4 2 6 54 54 GLN 11.821 15.105 13.743 4 5 9 55 55 GLU 12.616 10.684 11.582 4 5 9 56 56 GLU 13.472 12.294 12.831 4 5 9 57 57 ALA 15.045 14.155 14.872 4 1 5 58 58 GLU 18.257 19.521 18.969 4 5 9 59 59 ARG 20.881 19.822 20.213 4 7 11 60 60 ALA 24.489 24.594 24.510 4 1 5 61 61 ALA 26.145 25.929 26.102 4 1 5 62 62 GLY 27.885 .000 27.885 4 0 4 63 63 MET 30.143 31.081 30.615 4 4 8 64 64 GLY 33.392 .000 33.392 4 0 4 65 65 SER 34.986 33.810 34.598 4 2 6 66 66 TYR 38.631 40.435 39.842 4 8 12 67 67 VAL 40.945 42.534 41.747 3 3 6 68 68 ZIN .000 .224 .224 0 1 1 ENDMDL Model RMS deviations: 12.1775 11.6593 11.9232 267 263 530 MODEL 10 1 1 ASP 10.550 10.724 10.638 4 4 8 2 2 PRO 10.025 9.272 9.710 4 3 7 3 3 ASN 10.461 12.207 11.367 4 4 8 4 4 ALA 8.233 8.192 8.225 4 1 5 5 5 GLU 6.758 7.272 7.048 4 5 9 6 6 PHE 4.150 4.748 4.540 4 7 11 7 7 ASP 2.169 1.941 2.058 4 4 8 8 8 PRO 1.840 2.180 1.993 4 3 7 9 9 ASP .906 1.466 1.218 4 4 8 10 10 LEU .209 1.628 1.161 4 4 8 11 11 PRO .343 .440 .388 4 3 7 12 12 GLY .385 .000 .385 4 0 4 13 13 GLY .416 .000 .416 4 0 4 14 14 GLY .548 .000 .548 4 0 4 15 15 LEU .804 1.153 .994 4 4 8 16 16 HIS .162 .592 .470 4 6 10 17 17 ARG .199 3.006 2.401 4 7 11 18 18 CYS .151 .147 .150 4 2 6 19 19 LEU .275 .634 .489 4 4 8 20 20 ALA .414 .610 .460 4 1 5 21 21 CYS .107 .164 .129 4 2 6 22 22 ALA .252 .211 .245 4 1 5 23 23 ARG .308 2.502 2.005 4 7 11 24 24 TYR .258 1.099 .910 4 8 12 25 25 PHE .215 .983 .795 4 7 11 26 26 ILE .282 .423 .359 4 4 8 27 27 ASP .391 1.661 1.207 4 4 8 28 28 SER .312 .468 .371 4 2 6 29 29 THR .276 .523 .401 4 3 7 30 30 ASN .217 .269 .244 4 4 8 31 31 LEU .156 .477 .355 4 4 8 32 32 LYS .153 1.583 1.184 4 5 9 33 33 THR .242 .277 .258 4 3 7 34 34 HIS .230 .135 .179 4 6 10 35 35 PHE .461 .901 .771 4 7 11 36 36 ARG .627 1.815 1.496 4 7 11 37 37 SER .384 .671 .498 4 2 6 38 38 LYS .130 .893 .671 4 5 9 39 39 ASP .229 .775 .571 4 4 8 40 40 HIS .198 .129 .160 4 6 10 41 41 LYS .310 .907 .707 4 5 9 42 42 LYS .531 1.436 1.128 4 5 9 43 43 ARG 1.004 4.134 3.353 4 7 11 44 44 LEU 1.276 1.291 1.284 4 4 8 45 45 LYS 1.525 1.351 1.431 4 5 9 46 46 GLN 1.734 1.613 1.668 4 5 9 47 47 LEU 1.688 2.818 2.323 4 4 8 48 48 SER 2.173 1.951 2.101 4 2 6 49 49 VAL 3.748 4.648 4.158 4 3 7 50 50 GLU 5.673 8.921 7.650 4 5 9 51 51 PRO 8.015 8.690 8.311 4 3 7 52 52 TYR 10.222 11.682 11.216 4 8 12 53 53 SER 13.474 13.286 13.411 4 2 6 54 54 GLN 15.218 17.313 16.415 4 5 9 55 55 GLU 15.318 14.725 14.992 4 5 9 56 56 GLU 17.064 16.930 16.990 4 5 9 57 57 ALA 19.010 18.938 18.995 4 1 5 58 58 GLU 21.129 23.987 22.761 4 5 9 59 59 ARG 21.903 18.438 19.768 4 7 11 60 60 ALA 22.802 22.765 22.795 4 1 5 61 61 ALA 22.415 21.123 22.163 4 1 5 62 62 GLY 25.901 .000 25.901 4 0 4 63 63 MET 27.184 27.114 27.149 4 4 8 64 64 GLY 30.928 .000 30.928 4 0 4 65 65 SER 33.217 34.642 33.699 4 2 6 66 66 TYR 35.131 33.914 34.325 4 8 12 67 67 VAL 35.672 35.357 35.515 3 3 6 68 68 ZIN .000 .124 .124 0 1 1 ENDMDL Model RMS deviations: 11.9940 11.2479 11.6298 267 263 530 MODEL 11 1 1 ASP 7.764 8.900 8.351 4 4 8 2 2 PRO 6.750 7.231 6.960 4 3 7 3 3 ASN 5.373 6.190 5.796 4 4 8 4 4 ALA 6.341 6.712 6.417 4 1 5 5 5 GLU 6.047 8.577 7.558 4 5 9 6 6 PHE 2.843 1.784 2.228 4 7 11 7 7 ASP 1.562 1.498 1.530 4 4 8 8 8 PRO 2.186 2.520 2.335 4 3 7 9 9 ASP 1.936 2.736 2.370 4 4 8 10 10 LEU 1.100 1.433 1.277 4 4 8 11 11 PRO .931 1.189 1.049 4 3 7 12 12 GLY .686 .000 .686 4 0 4 13 13 GLY .331 .000 .331 4 0 4 14 14 GLY .201 .000 .201 4 0 4 15 15 LEU .176 .707 .515 4 4 8 16 16 HIS .384 .838 .693 4 6 10 17 17 ARG .243 2.191 1.754 4 7 11 18 18 CYS .270 .110 .229 4 2 6 19 19 LEU .548 .874 .730 4 4 8 20 20 ALA .371 .375 .372 4 1 5 21 21 CYS .390 .283 .358 4 2 6 22 22 ALA .543 .759 .593 4 1 5 23 23 ARG .390 2.151 1.732 4 7 11 24 24 TYR .505 1.393 1.174 4 8 12 25 25 PHE .315 .939 .773 4 7 11 26 26 ILE .483 .650 .573 4 4 8 27 27 ASP .467 2.678 1.922 4 4 8 28 28 SER .350 .470 .394 4 2 6 29 29 THR .263 .349 .303 4 3 7 30 30 ASN .166 .629 .460 4 4 8 31 31 LEU .201 .427 .333 4 4 8 32 32 LYS .421 1.414 1.091 4 5 9 33 33 THR .472 .672 .566 4 3 7 34 34 HIS .334 .250 .287 4 6 10 35 35 PHE .415 1.002 .838 4 7 11 36 36 ARG .730 4.132 3.325 4 7 11 37 37 SER .515 1.156 .789 4 2 6 38 38 LYS .271 1.094 .835 4 5 9 39 39 ASP .412 1.112 .839 4 4 8 40 40 HIS .416 .195 .304 4 6 10 41 41 LYS .503 .771 .665 4 5 9 42 42 LYS .635 2.045 1.582 4 5 9 43 43 ARG .571 2.641 2.135 4 7 11 44 44 LEU .591 .837 .724 4 4 8 45 45 LYS .612 1.336 1.076 4 5 9 46 46 GLN .811 2.569 1.989 4 5 9 47 47 LEU 1.177 1.112 1.145 4 4 8 48 48 SER 1.353 2.464 1.801 4 2 6 49 49 VAL 3.746 4.840 4.249 4 3 7 50 50 GLU 4.923 8.208 6.943 4 5 9 51 51 PRO 6.890 6.806 6.854 4 3 7 52 52 TYR 7.808 8.323 8.154 4 8 12 53 53 SER 10.868 12.574 11.465 4 2 6 54 54 GLN 14.284 14.972 14.670 4 5 9 55 55 GLU 14.867 16.050 15.535 4 5 9 56 56 GLU 13.562 12.207 12.827 4 5 9 57 57 ALA 13.067 11.411 12.753 4 1 5 58 58 GLU 15.695 15.052 15.341 4 5 9 59 59 ARG 18.612 21.183 20.286 4 7 11 60 60 ALA 19.608 21.742 20.053 4 1 5 61 61 ALA 19.592 19.463 19.566 4 1 5 62 62 GLY 22.656 .000 22.656 4 0 4 63 63 MET 25.779 27.049 26.421 4 4 8 64 64 GLY 28.853 .000 28.853 4 0 4 65 65 SER 32.523 32.702 32.583 4 2 6 66 66 TYR 34.082 35.320 34.912 4 8 12 67 67 VAL 37.007 38.617 37.821 3 3 6 68 68 ZIN .000 .131 .131 0 1 1 ENDMDL Model RMS deviations: 10.8828 10.8386 10.8609 267 263 530 MODEL 12 1 1 ASP 4.883 3.992 4.460 4 4 8 2 2 PRO 3.140 2.912 3.044 4 3 7 3 3 ASN 2.733 3.571 3.180 4 4 8 4 4 ALA 1.883 2.730 2.080 4 1 5 5 5 GLU 2.438 4.284 3.583 4 5 9 6 6 PHE 2.247 1.918 2.044 4 7 11 7 7 ASP 2.060 2.206 2.134 4 4 8 8 8 PRO 1.896 2.140 2.004 4 3 7 9 9 ASP 1.775 2.316 2.063 4 4 8 10 10 LEU 1.186 1.290 1.239 4 4 8 11 11 PRO 1.935 1.029 1.610 4 3 7 12 12 GLY .775 .000 .775 4 0 4 13 13 GLY 1.058 .000 1.058 4 0 4 14 14 GLY .485 .000 .485 4 0 4 15 15 LEU .698 1.443 1.133 4 4 8 16 16 HIS .264 .448 .385 4 6 10 17 17 ARG .118 .727 .584 4 7 11 18 18 CYS .131 .148 .137 4 2 6 19 19 LEU .186 .514 .387 4 4 8 20 20 ALA .256 .212 .247 4 1 5 21 21 CYS .233 .185 .218 4 2 6 22 22 ALA .115 .210 .140 4 1 5 23 23 ARG .118 2.866 2.287 4 7 11 24 24 TYR .199 .790 .655 4 8 12 25 25 PHE .224 .919 .745 4 7 11 26 26 ILE .189 .326 .266 4 4 8 27 27 ASP .166 2.047 1.452 4 4 8 28 28 SER .420 .460 .434 4 2 6 29 29 THR .402 .555 .474 4 3 7 30 30 ASN .331 .592 .480 4 4 8 31 31 LEU .205 .426 .335 4 4 8 32 32 LYS .114 1.079 .808 4 5 9 33 33 THR .253 .459 .356 4 3 7 34 34 HIS .318 .172 .241 4 6 10 35 35 PHE .377 .865 .726 4 7 11 36 36 ARG .582 1.916 1.568 4 7 11 37 37 SER .428 .877 .616 4 2 6 38 38 LYS .454 2.321 1.757 4 5 9 39 39 ASP .383 .945 .721 4 4 8 40 40 HIS .218 .135 .173 4 6 10 41 41 LYS .451 1.377 1.069 4 5 9 42 42 LYS .481 1.532 1.186 4 5 9 43 43 ARG 1.055 3.809 3.105 4 7 11 44 44 LEU 1.460 1.036 1.266 4 4 8 45 45 LYS 2.482 4.595 3.804 4 5 9 46 46 GLN 3.003 2.572 2.772 4 5 9 47 47 LEU 3.314 2.446 2.913 4 4 8 48 48 SER 4.544 3.063 4.110 4 2 6 49 49 VAL 8.157 7.899 8.047 4 3 7 50 50 GLU 10.658 13.035 12.037 4 5 9 51 51 PRO 12.843 12.076 12.520 4 3 7 52 52 TYR 15.067 15.211 15.163 4 8 12 53 53 SER 17.347 16.816 17.172 4 2 6 54 54 GLN 20.362 20.653 20.524 4 5 9 55 55 GLU 19.272 20.705 20.080 4 5 9 56 56 GLU 19.892 17.809 18.763 4 5 9 57 57 ALA 22.407 23.345 22.598 4 1 5 58 58 GLU 24.685 23.188 23.865 4 5 9 59 59 ARG 27.683 30.501 29.508 4 7 11 60 60 ALA 30.491 30.053 30.404 4 1 5 61 61 ALA 33.077 32.288 32.921 4 1 5 62 62 GLY 35.334 .000 35.334 4 0 4 63 63 MET 39.183 39.838 39.512 4 4 8 64 64 GLY 42.347 .000 42.347 4 0 4 65 65 SER 44.857 46.266 45.332 4 2 6 66 66 TYR 47.216 45.799 46.276 4 8 12 67 67 VAL 49.916 51.733 50.833 3 3 6 68 68 ZIN .000 .148 .148 0 1 1 ENDMDL Model RMS deviations: 15.8507 14.8111 15.3436 267 263 530 MODEL 13 1 1 ASP 5.611 5.845 5.729 4 4 8 2 2 PRO 4.137 2.782 3.619 4 3 7 3 3 ASN 4.448 4.672 4.561 4 4 8 4 4 ALA 4.548 5.452 4.742 4 1 5 5 5 GLU 4.486 6.410 5.636 4 5 9 6 6 PHE 3.136 2.394 2.687 4 7 11 7 7 ASP 2.556 2.386 2.472 4 4 8 8 8 PRO 2.977 3.306 3.122 4 3 7 9 9 ASP 2.227 2.207 2.217 4 4 8 10 10 LEU 1.635 1.821 1.730 4 4 8 11 11 PRO 1.118 1.115 1.116 4 3 7 12 12 GLY 1.277 .000 1.277 4 0 4 13 13 GLY 1.416 .000 1.416 4 0 4 14 14 GLY 1.149 .000 1.149 4 0 4 15 15 LEU 1.207 1.442 1.330 4 4 8 16 16 HIS .663 1.410 1.170 4 6 10 17 17 ARG .329 1.124 .919 4 7 11 18 18 CYS .448 .426 .441 4 2 6 19 19 LEU .675 .663 .669 4 4 8 20 20 ALA .733 .757 .738 4 1 5 21 21 CYS .645 .482 .595 4 2 6 22 22 ALA .802 .889 .820 4 1 5 23 23 ARG .522 1.380 1.145 4 7 11 24 24 TYR .553 1.079 .937 4 8 12 25 25 PHE .277 .959 .783 4 7 11 26 26 ILE .746 2.748 2.013 4 4 8 27 27 ASP .706 1.848 1.399 4 4 8 28 28 SER .762 1.249 .952 4 2 6 29 29 THR .325 .294 .312 4 3 7 30 30 ASN .264 1.057 .771 4 4 8 31 31 LEU .632 1.705 1.286 4 4 8 32 32 LYS .972 2.522 1.989 4 5 9 33 33 THR .958 1.153 1.046 4 3 7 34 34 HIS .733 .486 .597 4 6 10 35 35 PHE .710 1.145 1.009 4 7 11 36 36 ARG .795 1.408 1.221 4 7 11 37 37 SER .498 .693 .571 4 2 6 38 38 LYS .625 3.141 2.378 4 5 9 39 39 ASP .788 1.608 1.266 4 4 8 40 40 HIS .451 .360 .399 4 6 10 41 41 LYS .991 1.524 1.314 4 5 9 42 42 LYS 1.461 1.322 1.385 4 5 9 43 43 ARG 1.304 2.400 2.069 4 7 11 44 44 LEU 1.372 1.125 1.255 4 4 8 45 45 LYS 2.426 3.772 3.243 4 5 9 46 46 GLN 2.838 4.438 3.811 4 5 9 47 47 LEU 2.897 1.823 2.420 4 4 8 48 48 SER 4.007 4.231 4.083 4 2 6 49 49 VAL 6.132 5.936 6.049 4 3 7 50 50 GLU 7.930 9.408 8.782 4 5 9 51 51 PRO 10.183 9.504 9.898 4 3 7 52 52 TYR 12.866 14.425 13.925 4 8 12 53 53 SER 15.009 14.295 14.775 4 2 6 54 54 GLN 17.876 20.113 19.151 4 5 9 55 55 GLU 18.897 19.416 19.187 4 5 9 56 56 GLU 18.780 15.399 16.985 4 5 9 57 57 ALA 19.601 19.795 19.640 4 1 5 58 58 GLU 23.172 24.483 23.909 4 5 9 59 59 ARG 24.705 22.416 23.274 4 7 11 60 60 ALA 26.625 27.814 26.867 4 1 5 61 61 ALA 27.797 26.158 27.477 4 1 5 62 62 GLY 29.845 .000 29.845 4 0 4 63 63 MET 32.176 32.752 32.465 4 4 8 64 64 GLY 35.727 .000 35.727 4 0 4 65 65 SER 37.231 36.145 36.872 4 2 6 66 66 TYR 39.771 42.355 41.512 4 8 12 67 67 VAL 41.808 43.652 42.740 3 3 6 68 68 ZIN .000 .428 .428 0 1 1 ENDMDL Model RMS deviations: 13.5879 13.0031 13.3009 267 263 530 MODEL 14 1 1 ASP 9.765 8.622 9.211 4 4 8 2 2 PRO 10.040 10.501 10.240 4 3 7 3 3 ASN 9.267 10.949 10.143 4 4 8 4 4 ALA 8.843 9.714 9.024 4 1 5 5 5 GLU 7.337 6.266 6.763 4 5 9 6 6 PHE 4.596 5.181 4.976 4 7 11 7 7 ASP 4.037 4.098 4.068 4 4 8 8 8 PRO 3.938 5.001 4.425 4 3 7 9 9 ASP 2.875 3.481 3.192 4 4 8 10 10 LEU 1.876 2.683 2.315 4 4 8 11 11 PRO .738 .735 .737 4 3 7 12 12 GLY .488 .000 .488 4 0 4 13 13 GLY .923 .000 .923 4 0 4 14 14 GLY .729 .000 .729 4 0 4 15 15 LEU .519 1.056 .832 4 4 8 16 16 HIS .222 .176 .196 4 6 10 17 17 ARG .165 3.030 2.419 4 7 11 18 18 CYS .076 .056 .070 4 2 6 19 19 LEU .188 .470 .358 4 4 8 20 20 ALA .215 .222 .216 4 1 5 21 21 CYS .099 .104 .100 4 2 6 22 22 ALA .184 .173 .182 4 1 5 23 23 ARG .095 1.534 1.225 4 7 11 24 24 TYR .223 1.110 .916 4 8 12 25 25 PHE .141 .926 .743 4 7 11 26 26 ILE .248 .799 .592 4 4 8 27 27 ASP .303 1.401 1.013 4 4 8 28 28 SER .213 .384 .282 4 2 6 29 29 THR .265 .328 .294 4 3 7 30 30 ASN .249 .580 .446 4 4 8 31 31 LEU .206 .421 .331 4 4 8 32 32 LYS .247 1.246 .943 4 5 9 33 33 THR .189 .169 .181 4 3 7 34 34 HIS .128 .140 .135 4 6 10 35 35 PHE .138 .812 .653 4 7 11 36 36 ARG .470 1.981 1.606 4 7 11 37 37 SER .171 1.201 .708 4 2 6 38 38 LYS .392 2.565 1.930 4 5 9 39 39 ASP .396 1.085 .817 4 4 8 40 40 HIS .355 .235 .289 4 6 10 41 41 LYS .336 .503 .437 4 5 9 42 42 LYS .405 1.107 .868 4 5 9 43 43 ARG .743 2.321 1.905 4 7 11 44 44 LEU 1.049 1.048 1.048 4 4 8 45 45 LYS 1.199 2.292 1.886 4 5 9 46 46 GLN 1.232 1.712 1.517 4 5 9 47 47 LEU 1.602 2.065 1.848 4 4 8 48 48 SER 2.908 3.248 3.026 4 2 6 49 49 VAL 5.017 5.725 5.332 4 3 7 50 50 GLU 6.276 6.597 6.456 4 5 9 51 51 PRO 8.818 9.519 9.125 4 3 7 52 52 TYR 10.661 6.912 8.351 4 8 12 53 53 SER 14.019 15.505 14.531 4 2 6 54 54 GLN 17.504 20.134 19.010 4 5 9 55 55 GLU 17.829 18.130 17.997 4 5 9 56 56 GLU 16.051 14.797 15.367 4 5 9 57 57 ALA 16.023 14.174 15.670 4 1 5 58 58 GLU 18.473 17.253 17.806 4 5 9 59 59 ARG 20.544 21.457 21.129 4 7 11 60 60 ALA 23.056 22.475 22.941 4 1 5 61 61 ALA 25.800 25.944 25.829 4 1 5 62 62 GLY 27.227 .000 27.227 4 0 4 63 63 MET 30.130 31.388 30.766 4 4 8 64 64 GLY 33.073 .000 33.073 4 0 4 65 65 SER 34.739 33.884 34.457 4 2 6 66 66 TYR 36.927 37.479 37.296 4 8 12 67 67 VAL 39.880 39.927 39.903 3 3 6 68 68 ZIN .000 .124 .124 0 1 1 ENDMDL Model RMS deviations: 12.5758 11.8121 12.2028 267 263 530 MODEL 15 1 1 ASP 11.111 11.360 11.236 4 4 8 2 2 PRO 10.537 9.496 10.104 4 3 7 3 3 ASN 10.701 13.045 11.931 4 4 8 4 4 ALA 7.928 8.070 7.956 4 1 5 5 5 GLU 6.421 6.369 6.392 4 5 9 6 6 PHE 3.381 4.318 4.003 4 7 11 7 7 ASP 1.719 2.624 2.218 4 4 8 8 8 PRO 1.069 1.261 1.155 4 3 7 9 9 ASP 1.682 2.753 2.281 4 4 8 10 10 LEU 1.417 1.704 1.567 4 4 8 11 11 PRO .939 .973 .954 4 3 7 12 12 GLY .957 .000 .957 4 0 4 13 13 GLY 1.275 .000 1.275 4 0 4 14 14 GLY .997 .000 .997 4 0 4 15 15 LEU .772 1.180 .997 4 4 8 16 16 HIS .407 .760 .643 4 6 10 17 17 ARG .290 2.096 1.681 4 7 11 18 18 CYS .385 .482 .420 4 2 6 19 19 LEU .497 .576 .538 4 4 8 20 20 ALA .511 .532 .515 4 1 5 21 21 CYS .464 .486 .472 4 2 6 22 22 ALA .383 .462 .400 4 1 5 23 23 ARG .338 2.092 1.681 4 7 11 24 24 TYR .229 .981 .812 4 8 12 25 25 PHE .296 .941 .771 4 7 11 26 26 ILE .738 1.148 .965 4 4 8 27 27 ASP .499 1.078 .840 4 4 8 28 28 SER .501 .694 .573 4 2 6 29 29 THR .310 .383 .343 4 3 7 30 30 ASN .173 1.330 .948 4 4 8 31 31 LEU .329 .576 .469 4 4 8 32 32 LYS .632 2.207 1.698 4 5 9 33 33 THR .689 .697 .692 4 3 7 34 34 HIS .592 .507 .543 4 6 10 35 35 PHE .596 .981 .861 4 7 11 36 36 ARG .541 1.729 1.417 4 7 11 37 37 SER .285 .787 .511 4 2 6 38 38 LYS .604 3.023 2.289 4 5 9 39 39 ASP .685 1.892 1.423 4 4 8 40 40 HIS .226 .566 .461 4 6 10 41 41 LYS .758 .850 .810 4 5 9 42 42 LYS 1.062 1.063 1.063 4 5 9 43 43 ARG .900 3.213 2.620 4 7 11 44 44 LEU 1.256 1.481 1.373 4 4 8 45 45 LYS 2.208 2.261 2.237 4 5 9 46 46 GLN 2.228 3.642 3.094 4 5 9 47 47 LEU 1.838 1.552 1.701 4 4 8 48 48 SER 3.000 1.153 2.538 4 2 6 49 49 VAL 4.345 5.346 4.799 4 3 7 50 50 GLU 3.917 7.288 6.027 4 5 9 51 51 PRO 5.553 5.584 5.566 4 3 7 52 52 TYR 7.383 10.833 9.819 4 8 12 53 53 SER 10.082 9.013 9.739 4 2 6 54 54 GLN 13.320 15.242 14.420 4 5 9 55 55 GLU 14.263 14.350 14.312 4 5 9 56 56 GLU 13.906 13.088 13.458 4 5 9 57 57 ALA 15.578 14.150 15.303 4 1 5 58 58 GLU 17.925 20.440 19.363 4 5 9 59 59 ARG 18.735 15.711 16.873 4 7 11 60 60 ALA 22.032 22.165 22.059 4 1 5 61 61 ALA 23.742 22.788 23.554 4 1 5 62 62 GLY 25.856 .000 25.856 4 0 4 63 63 MET 27.709 25.689 26.718 4 4 8 64 64 GLY 30.783 .000 30.783 4 0 4 65 65 SER 31.327 29.620 30.769 4 2 6 66 66 TYR 33.775 36.565 35.659 4 8 12 67 67 VAL 35.402 36.120 35.763 3 3 6 68 68 ZIN .000 .528 .528 0 1 1 ENDMDL Model RMS deviations: 11.4269 10.8548 11.1467 267 263 530 MODEL 16 1 1 ASP 6.982 8.198 7.615 4 4 8 2 2 PRO 7.355 8.505 7.868 4 3 7 3 3 ASN 5.153 5.562 5.361 4 4 8 4 4 ALA 5.006 5.736 5.160 4 1 5 5 5 GLU 4.584 7.750 6.535 4 5 9 6 6 PHE 2.255 2.467 2.392 4 7 11 7 7 ASP 1.538 1.788 1.668 4 4 8 8 8 PRO 1.492 1.792 1.627 4 3 7 9 9 ASP 1.314 2.261 1.849 4 4 8 10 10 LEU .911 1.595 1.299 4 4 8 11 11 PRO .674 .665 .670 4 3 7 12 12 GLY .637 .000 .637 4 0 4 13 13 GLY .434 .000 .434 4 0 4 14 14 GLY .276 .000 .276 4 0 4 15 15 LEU .346 .564 .468 4 4 8 16 16 HIS .137 .289 .240 4 6 10 17 17 ARG .214 1.021 .824 4 7 11 18 18 CYS .222 .301 .251 4 2 6 19 19 LEU .397 .687 .561 4 4 8 20 20 ALA .411 .604 .456 4 1 5 21 21 CYS .200 .347 .259 4 2 6 22 22 ALA .154 .243 .176 4 1 5 23 23 ARG .155 2.589 2.068 4 7 11 24 24 TYR .235 .818 .682 4 8 12 25 25 PHE .156 .936 .753 4 7 11 26 26 ILE .240 .704 .526 4 4 8 27 27 ASP .284 .753 .569 4 4 8 28 28 SER .300 .374 .327 4 2 6 29 29 THR .448 .719 .580 4 3 7 30 30 ASN .373 .517 .451 4 4 8 31 31 LEU .290 .504 .411 4 4 8 32 32 LYS .358 2.260 1.702 4 5 9 33 33 THR .356 .423 .386 4 3 7 34 34 HIS .360 .270 .309 4 6 10 35 35 PHE .294 .859 .707 4 7 11 36 36 ARG .426 1.473 1.203 4 7 11 37 37 SER .326 .816 .541 4 2 6 38 38 LYS .356 2.133 1.607 4 5 9 39 39 ASP .366 1.170 .867 4 4 8 40 40 HIS .353 .337 .344 4 6 10 41 41 LYS .192 .998 .755 4 5 9 42 42 LYS .271 .787 .614 4 5 9 43 43 ARG .581 3.333 2.682 4 7 11 44 44 LEU .590 1.168 .925 4 4 8 45 45 LYS 1.132 2.490 2.004 4 5 9 46 46 GLN 1.759 2.651 2.298 4 5 9 47 47 LEU 2.063 2.893 2.512 4 4 8 48 48 SER 2.412 1.551 2.164 4 2 6 49 49 VAL 4.861 5.246 5.030 4 3 7 50 50 GLU 8.157 9.913 9.174 4 5 9 51 51 PRO 11.042 9.777 10.518 4 3 7 52 52 TYR 12.554 17.248 15.838 4 8 12 53 53 SER 13.682 10.880 12.816 4 2 6 54 54 GLN 16.346 19.072 17.912 4 5 9 55 55 GLU 15.866 14.310 15.022 4 5 9 56 56 GLU 16.812 16.422 16.596 4 5 9 57 57 ALA 18.768 18.837 18.781 4 1 5 58 58 GLU 21.773 20.123 20.872 4 5 9 59 59 ARG 25.769 27.738 27.039 4 7 11 60 60 ALA 27.413 25.846 27.106 4 1 5 61 61 ALA 29.643 30.339 29.783 4 1 5 62 62 GLY 30.567 .000 30.567 4 0 4 63 63 MET 29.964 26.905 28.476 4 4 8 64 64 GLY 30.591 .000 30.591 4 0 4 65 65 SER 31.714 30.383 31.276 4 2 6 66 66 TYR 34.628 37.405 36.503 4 8 12 67 67 VAL 37.330 37.722 37.527 3 3 6 68 68 ZIN .000 .302 .302 0 1 1 ENDMDL Model RMS deviations: 12.6630 12.1174 12.3953 267 263 530 MODEL 17 1 1 ASP 7.095 8.219 7.677 4 4 8 2 2 PRO 5.840 6.045 5.929 4 3 7 3 3 ASN 4.659 4.210 4.440 4 4 8 4 4 ALA 2.774 3.708 2.984 4 1 5 5 5 GLU 1.381 2.426 2.029 4 5 9 6 6 PHE .284 2.403 1.924 4 7 11 7 7 ASP .582 1.093 .876 4 4 8 8 8 PRO .701 .457 .608 4 3 7 9 9 ASP 1.081 1.541 1.331 4 4 8 10 10 LEU 1.144 1.426 1.293 4 4 8 11 11 PRO 1.127 1.224 1.169 4 3 7 12 12 GLY .865 .000 .865 4 0 4 13 13 GLY .605 .000 .605 4 0 4 14 14 GLY .610 .000 .610 4 0 4 15 15 LEU .155 .373 .286 4 4 8 16 16 HIS .188 .697 .553 4 6 10 17 17 ARG .202 1.208 .972 4 7 11 18 18 CYS .328 .246 .303 4 2 6 19 19 LEU .509 .716 .621 4 4 8 20 20 ALA .557 .498 .545 4 1 5 21 21 CYS .518 .360 .471 4 2 6 22 22 ALA .445 .653 .493 4 1 5 23 23 ARG .330 2.110 1.695 4 7 11 24 24 TYR .366 1.121 .939 4 8 12 25 25 PHE .352 .954 .790 4 7 11 26 26 ILE .589 1.335 1.032 4 4 8 27 27 ASP .663 .858 .767 4 4 8 28 28 SER .575 .719 .627 4 2 6 29 29 THR .354 .481 .413 4 3 7 30 30 ASN .236 .327 .285 4 4 8 31 31 LEU .270 .433 .361 4 4 8 32 32 LYS .427 2.790 2.099 4 5 9 33 33 THR .498 .367 .447 4 3 7 34 34 HIS .501 .355 .420 4 6 10 35 35 PHE .610 .883 .794 4 7 11 36 36 ARG .814 1.528 1.314 4 7 11 37 37 SER .633 1.311 .916 4 2 6 38 38 LYS .402 1.244 .965 4 5 9 39 39 ASP .527 2.918 2.097 4 4 8 40 40 HIS .534 .206 .374 4 6 10 41 41 LYS .880 .931 .909 4 5 9 42 42 LYS 1.222 2.757 2.210 4 5 9 43 43 ARG 1.512 2.986 2.550 4 7 11 44 44 LEU 1.761 1.362 1.574 4 4 8 45 45 LYS 2.168 2.902 2.602 4 5 9 46 46 GLN 2.518 2.875 2.722 4 5 9 47 47 LEU 2.881 2.160 2.546 4 4 8 48 48 SER 2.983 5.142 3.840 4 2 6 49 49 VAL 3.896 3.068 3.565 4 3 7 50 50 GLU 6.937 9.685 8.573 4 5 9 51 51 PRO 9.587 8.521 9.146 4 3 7 52 52 TYR 12.492 14.901 14.144 4 8 12 53 53 SER 15.729 14.888 15.454 4 2 6 54 54 GLN 18.850 20.965 20.052 4 5 9 55 55 GLU 21.053 20.188 20.577 4 5 9 56 56 GLU 21.556 20.733 21.103 4 5 9 57 57 ALA 21.722 22.196 21.818 4 1 5 58 58 GLU 25.052 25.616 25.367 4 5 9 59 59 ARG 28.801 28.585 28.664 4 7 11 60 60 ALA 31.963 31.332 31.838 4 1 5 61 61 ALA 34.794 33.799 34.597 4 1 5 62 62 GLY 37.552 .000 37.552 4 0 4 63 63 MET 40.008 42.468 41.256 4 4 8 64 64 GLY 42.344 .000 42.344 4 0 4 65 65 SER 44.676 44.017 44.457 4 2 6 66 66 TYR 48.600 49.862 49.445 4 8 12 67 67 VAL 51.852 52.425 52.139 3 3 6 68 68 ZIN .000 .227 .227 0 1 1 ENDMDL Model RMS deviations: 16.1105 15.2513 15.6900 267 263 530 MODEL 18 1 1 ASP 3.958 5.720 4.918 4 4 8 2 2 PRO 2.175 1.030 1.777 4 3 7 3 3 ASN 2.894 4.199 3.606 4 4 8 4 4 ALA 3.106 2.658 3.022 4 1 5 5 5 GLU 3.816 5.294 4.695 4 5 9 6 6 PHE 2.857 2.235 2.480 4 7 11 7 7 ASP 1.994 1.399 1.722 4 4 8 8 8 PRO 2.808 3.529 3.137 4 3 7 9 9 ASP 2.216 2.279 2.248 4 4 8 10 10 LEU 1.202 1.039 1.123 4 4 8 11 11 PRO .941 .767 .870 4 3 7 12 12 GLY 1.076 .000 1.076 4 0 4 13 13 GLY .945 .000 .945 4 0 4 14 14 GLY .494 .000 .494 4 0 4 15 15 LEU .943 1.533 1.273 4 4 8 16 16 HIS .482 1.228 .999 4 6 10 17 17 ARG .116 2.623 2.094 4 7 11 18 18 CYS .230 .148 .207 4 2 6 19 19 LEU .421 2.558 1.833 4 4 8 20 20 ALA .329 .200 .308 4 1 5 21 21 CYS .389 .251 .349 4 2 6 22 22 ALA .446 .638 .491 4 1 5 23 23 ARG .365 2.643 2.120 4 7 11 24 24 TYR .273 .858 .718 4 8 12 25 25 PHE .308 .915 .753 4 7 11 26 26 ILE .111 .294 .222 4 4 8 27 27 ASP .119 .868 .619 4 4 8 28 28 SER .172 1.648 .962 4 2 6 29 29 THR .130 .316 .229 4 3 7 30 30 ASN .095 .336 .247 4 4 8 31 31 LEU .130 .477 .350 4 4 8 32 32 LYS .137 1.890 1.412 4 5 9 33 33 THR .079 .250 .174 4 3 7 34 34 HIS .238 .175 .203 4 6 10 35 35 PHE .383 1.007 .836 4 7 11 36 36 ARG .657 1.768 1.465 4 7 11 37 37 SER .535 1.722 1.086 4 2 6 38 38 LYS .304 2.052 1.543 4 5 9 39 39 ASP .360 1.156 .856 4 4 8 40 40 HIS .395 .126 .269 4 6 10 41 41 LYS .636 1.090 .917 4 5 9 42 42 LYS .772 2.285 1.780 4 5 9 43 43 ARG 1.176 1.651 1.496 4 7 11 44 44 LEU 1.567 1.392 1.482 4 4 8 45 45 LYS 1.749 2.962 2.497 4 5 9 46 46 GLN 1.978 3.338 2.816 4 5 9 47 47 LEU 2.262 3.060 2.691 4 4 8 48 48 SER 2.797 3.708 3.130 4 2 6 49 49 VAL 2.666 4.449 3.542 4 3 7 50 50 GLU 3.259 6.794 5.510 4 5 9 51 51 PRO 5.739 5.695 5.720 4 3 7 52 52 TYR 8.988 8.576 8.716 4 8 12 53 53 SER 12.617 12.823 12.686 4 2 6 54 54 GLN 14.164 16.171 15.312 4 5 9 55 55 GLU 12.639 14.459 13.680 4 5 9 56 56 GLU 13.845 11.992 12.848 4 5 9 57 57 ALA 16.536 16.437 16.516 4 1 5 58 58 GLU 19.034 17.531 18.214 4 5 9 59 59 ARG 20.876 23.498 22.580 4 7 11 60 60 ALA 23.115 23.138 23.120 4 1 5 61 61 ALA 26.463 26.272 26.425 4 1 5 62 62 GLY 29.493 .000 29.493 4 0 4 63 63 MET 30.820 34.473 32.697 4 4 8 64 64 GLY 31.303 .000 31.303 4 0 4 65 65 SER 32.001 30.061 31.368 4 2 6 66 66 TYR 34.453 36.133 35.582 4 8 12 67 67 VAL 35.808 37.099 36.459 3 3 6 68 68 ZIN .000 .148 .148 0 1 1 ENDMDL Model RMS deviations: 11.7604 11.2583 11.5140 267 263 530 MODEL 19 1 1 ASP 2.544 3.934 3.313 4 4 8 2 2 PRO 2.960 2.925 2.945 4 3 7 3 3 ASN 4.042 4.816 4.446 4 4 8 4 4 ALA 2.649 4.165 3.014 4 1 5 5 5 GLU 1.071 3.531 2.727 4 5 9 6 6 PHE 1.098 1.711 1.517 4 7 11 7 7 ASP 1.318 1.548 1.438 4 4 8 8 8 PRO 1.602 1.989 1.778 4 3 7 9 9 ASP 1.317 1.931 1.653 4 4 8 10 10 LEU .590 1.235 .968 4 4 8 11 11 PRO .402 .299 .362 4 3 7 12 12 GLY .446 .000 .446 4 0 4 13 13 GLY .634 .000 .634 4 0 4 14 14 GLY .479 .000 .479 4 0 4 15 15 LEU .491 .452 .472 4 4 8 16 16 HIS .197 .300 .264 4 6 10 17 17 ARG .130 1.209 .968 4 7 11 18 18 CYS .211 .311 .249 4 2 6 19 19 LEU .307 2.402 1.712 4 4 8 20 20 ALA .380 .485 .403 4 1 5 21 21 CYS .346 .465 .390 4 2 6 22 22 ALA .227 .315 .247 4 1 5 23 23 ARG .175 2.292 1.832 4 7 11 24 24 TYR .472 .995 .857 4 8 12 25 25 PHE .347 .961 .795 4 7 11 26 26 ILE .328 .305 .316 4 4 8 27 27 ASP .194 .902 .652 4 4 8 28 28 SER .211 .329 .256 4 2 6 29 29 THR .254 1.877 1.244 4 3 7 30 30 ASN .182 .475 .360 4 4 8 31 31 LEU .470 1.763 1.290 4 4 8 32 32 LYS .517 1.697 1.311 4 5 9 33 33 THR .335 .322 .330 4 3 7 34 34 HIS .324 .366 .350 4 6 10 35 35 PHE .199 1.034 .834 4 7 11 36 36 ARG .167 1.785 1.427 4 7 11 37 37 SER .409 1.641 1.005 4 2 6 38 38 LYS .306 2.390 1.793 4 5 9 39 39 ASP .147 .971 .694 4 4 8 40 40 HIS .275 .357 .326 4 6 10 41 41 LYS .236 .544 .435 4 5 9 42 42 LYS .513 .884 .742 4 5 9 43 43 ARG .789 2.614 2.139 4 7 11 44 44 LEU .841 1.316 1.104 4 4 8 45 45 LYS 1.034 1.253 1.161 4 5 9 46 46 GLN 1.575 1.670 1.629 4 5 9 47 47 LEU 1.868 2.185 2.033 4 4 8 48 48 SER 2.738 2.197 2.571 4 2 6 49 49 VAL 5.254 6.389 5.768 4 3 7 50 50 GLU 5.872 6.856 6.437 4 5 9 51 51 PRO 8.307 6.871 7.724 4 3 7 52 52 TYR 11.819 13.674 13.085 4 8 12 53 53 SER 14.976 13.751 14.579 4 2 6 54 54 GLN 17.571 20.704 19.374 4 5 9 55 55 GLU 20.263 20.997 20.674 4 5 9 56 56 GLU 19.193 16.399 17.695 4 5 9 57 57 ALA 19.197 17.908 18.947 4 1 5 58 58 GLU 22.710 23.358 23.073 4 5 9 59 59 ARG 23.038 23.664 23.438 4 7 11 60 60 ALA 24.838 26.396 25.157 4 1 5 61 61 ALA 26.947 27.737 27.107 4 1 5 62 62 GLY 29.953 .000 29.953 4 0 4 63 63 MET 32.800 34.923 33.878 4 4 8 64 64 GLY 35.376 .000 35.376 4 0 4 65 65 SER 37.806 37.182 37.599 4 2 6 66 66 TYR 39.732 36.768 37.782 4 8 12 67 67 VAL 42.152 44.661 43.425 3 3 6 68 68 ZIN .000 .397 .397 0 1 1 ENDMDL Model RMS deviations: 13.3929 12.5729 12.9925 267 263 530 MODEL 20 1 1 ASP 5.128 5.602 5.370 4 4 8 2 2 PRO 4.106 5.501 4.754 4 3 7 3 3 ASN 3.417 2.731 3.093 4 4 8 4 4 ALA 2.538 3.521 2.763 4 1 5 5 5 GLU 1.967 4.281 3.450 4 5 9 6 6 PHE 2.517 4.482 3.885 4 7 11 7 7 ASP 2.625 1.988 2.328 4 4 8 8 8 PRO 2.621 2.879 2.735 4 3 7 9 9 ASP 1.740 1.940 1.843 4 4 8 10 10 LEU .737 1.530 1.201 4 4 8 11 11 PRO .291 .376 .330 4 3 7 12 12 GLY .719 .000 .719 4 0 4 13 13 GLY .787 .000 .787 4 0 4 14 14 GLY .894 .000 .894 4 0 4 15 15 LEU 2.207 1.084 1.739 4 4 8 16 16 HIS .556 .217 .390 4 6 10 17 17 ARG .242 1.054 .853 4 7 11 18 18 CYS .161 .197 .173 4 2 6 19 19 LEU .171 .335 .266 4 4 8 20 20 ALA .136 .061 .125 4 1 5 21 21 CYS .143 .130 .139 4 2 6 22 22 ALA .132 .134 .132 4 1 5 23 23 ARG .124 1.286 1.029 4 7 11 24 24 TYR .202 1.020 .841 4 8 12 25 25 PHE .292 .946 .775 4 7 11 26 26 ILE .376 .676 .547 4 4 8 27 27 ASP .159 .807 .582 4 4 8 28 28 SER .185 .300 .230 4 2 6 29 29 THR .118 .275 .201 4 3 7 30 30 ASN .112 .964 .686 4 4 8 31 31 LEU .125 .518 .377 4 4 8 32 32 LYS .113 1.368 1.023 4 5 9 33 33 THR .106 .120 .113 4 3 7 34 34 HIS .087 .189 .156 4 6 10 35 35 PHE .211 .850 .690 4 7 11 36 36 ARG .422 1.967 1.590 4 7 11 37 37 SER .357 .627 .465 4 2 6 38 38 LYS .207 1.358 1.022 4 5 9 39 39 ASP .210 1.106 .796 4 4 8 40 40 HIS .253 .223 .235 4 6 10 41 41 LYS .332 .592 .493 4 5 9 42 42 LYS .286 .911 .705 4 5 9 43 43 ARG .521 1.660 1.361 4 7 11 44 44 LEU .649 1.115 .912 4 4 8 45 45 LYS 1.132 1.839 1.564 4 5 9 46 46 GLN 1.444 1.079 1.254 4 5 9 47 47 LEU 1.309 1.534 1.426 4 4 8 48 48 SER 2.236 2.448 2.309 4 2 6 49 49 VAL 4.986 6.100 5.491 4 3 7 50 50 GLU 5.523 8.869 7.567 4 5 9 51 51 PRO 6.133 4.497 5.492 4 3 7 52 52 TYR 8.344 11.537 10.580 4 8 12 53 53 SER 10.402 9.386 10.075 4 2 6 54 54 GLN 13.210 13.955 13.629 4 5 9 55 55 GLU 14.148 17.403 16.038 4 5 9 56 56 GLU 13.161 13.713 13.470 4 5 9 57 57 ALA 13.610 13.246 13.538 4 1 5 58 58 GLU 15.380 14.014 14.637 4 5 9 59 59 ARG 17.404 16.114 16.595 4 7 11 60 60 ALA 20.163 20.740 20.280 4 1 5 61 61 ALA 21.740 20.667 21.529 4 1 5 62 62 GLY 23.776 .000 23.776 4 0 4 63 63 MET 25.171 24.589 24.882 4 4 8 64 64 GLY 28.028 .000 28.028 4 0 4 65 65 SER 28.008 27.053 27.693 4 2 6 66 66 TYR 30.805 30.721 30.749 4 8 12 67 67 VAL 32.880 33.398 33.140 3 3 6 68 68 ZIN .000 .180 .180 0 1 1 ENDMDL Model RMS deviations: 10.2838 9.6680 9.9830 267 263 530 ALL MODELS 1 1 ASP 7.469 7.582 7.526 80 80 160 2 2 PRO 6.457 7.114 6.746 80 60 140 3 3 ASN 5.647 6.478 6.076 80 80 160 4 4 ALA 4.861 5.400 4.974 80 20 100 5 5 GLU 4.201 5.695 5.085 80 100 180 6 6 PHE 2.605 2.992 2.857 80 140 220 7 7 ASP 1.913 2.162 2.041 80 80 160 8 8 PRO 2.084 2.534 2.288 80 60 140 9 9 ASP 1.665 2.189 1.945 80 80 160 10 10 LEU 1.067 1.611 1.367 80 80 160 11 11 PRO .880 .762 .831 80 60 140 12 12 GLY .669 .000 .669 80 0 80 13 13 GLY .773 .000 .773 80 0 80 14 14 GLY .668 .000 .668 80 0 80 15 15 LEU .797 .953 .878 80 80 160 16 16 HIS .326 .617 .521 80 120 200 17 17 ARG .212 1.751 1.403 80 140 220 18 18 CYS .241 .247 .243 80 40 120 19 19 LEU .364 .996 .750 80 80 160 20 20 ALA .383 .421 .391 80 20 100 21 21 CYS .338 .303 .327 80 40 120 22 22 ALA .354 .441 .373 80 20 100 23 23 ARG .281 2.264 1.814 80 140 220 24 24 TYR .306 1.116 .928 80 160 240 25 25 PHE .259 .943 .768 80 140 220 26 26 ILE .396 .886 .686 80 80 160 27 27 ASP .398 1.366 1.006 80 80 160 28 28 SER .369 .643 .478 80 40 120 29 29 THR .308 .613 .464 80 60 140 30 30 ASN .258 .665 .504 80 80 160 31 31 LEU .317 .879 .661 80 80 160 32 32 LYS .414 2.111 1.598 80 100 180 33 33 THR .414 .487 .446 80 60 140 34 34 HIS .369 .279 .318 80 120 200 35 35 PHE .443 .961 .812 80 140 220 36 36 ARG .674 2.264 1.851 80 140 220 37 37 SER .451 1.122 .745 80 40 120 38 38 LYS .385 2.189 1.652 80 100 180 39 39 ASP .449 1.526 1.125 80 80 160 40 40 HIS .326 .273 .295 80 120 200 41 41 LYS .516 .992 .815 80 100 180 42 42 LYS .721 1.545 1.248 80 100 180 43 43 ARG .970 2.669 2.208 80 140 220 44 44 LEU 1.191 1.206 1.198 80 80 160 45 45 LYS 1.653 2.513 2.173 80 100 180 46 46 GLN 2.039 2.616 2.377 80 100 180 47 47 LEU 2.314 2.355 2.334 80 80 160 48 48 SER 3.059 3.076 3.064 80 40 120 49 49 VAL 5.058 5.946 5.457 80 60 140 50 50 GLU 6.412 8.457 7.617 80 100 180 51 51 PRO 8.248 7.806 8.062 80 60 140 52 52 TYR 10.276 11.643 11.206 80 160 240 53 53 SER 12.764 12.456 12.662 80 40 120 54 54 GLN 15.298 17.162 16.360 80 100 180 55 55 GLU 15.959 16.729 16.391 80 100 180 56 56 GLU 15.851 14.805 15.279 80 100 180 57 57 ALA 16.657 16.338 16.593 80 20 100 58 58 GLU 18.843 19.204 19.045 80 100 180 59 59 ARG 20.617 21.092 20.921 80 140 220 60 60 ALA 22.859 22.763 22.840 80 20 100 61 61 ALA 24.695 24.336 24.624 80 20 100 62 62 GLY 26.774 .000 26.774 80 0 80 63 63 MET 28.760 29.381 29.072 80 80 160 64 64 GLY 31.149 .000 31.149 80 0 80 65 65 SER 33.048 32.754 32.950 80 40 120 66 66 TYR 35.292 36.129 35.852 80 160 240 67 67 VAL 37.459 38.485 37.976 60 60 120 68 68 ZIN .000 .267 .267 0 20 20 ENDMDL Overall RMS deviation: 11.9034 11.3842 11.6487 5340 5260 10600