MODEL 1 1 1 GLU 5.319 8.039 6.963 4 5 9 2 2 ALA 5.918 5.335 5.806 4 1 5 3 3 GLU 5.882 8.553 7.485 4 5 9 4 4 VAL 4.182 4.390 4.272 4 3 7 5 5 HIS 2.809 6.289 5.185 4 6 10 6 6 ASN .879 2.494 1.870 4 4 8 7 7 GLN .460 .777 .655 4 5 9 8 8 LEU .214 1.568 1.119 4 4 8 9 9 GLU .296 .969 .749 4 5 9 10 10 ILE .455 .441 .448 4 4 8 11 11 LYS .798 1.199 1.040 4 5 9 12 12 PHE .956 1.098 1.049 4 7 11 13 13 ARG 1.063 1.472 1.338 4 7 11 14 14 LEU 1.195 1.191 1.193 4 4 8 15 15 THR 1.438 1.508 1.468 4 3 7 16 16 ASP 1.609 1.559 1.584 4 4 8 17 17 GLY 1.557 .000 1.557 4 0 4 18 18 SER 1.326 1.344 1.332 4 2 6 19 19 ASP 1.261 1.600 1.440 4 4 8 20 20 ILE 1.073 1.039 1.056 4 4 8 21 21 GLY .969 .000 .969 4 0 4 22 22 PRO .762 .868 .809 4 3 7 23 23 LYS .457 2.275 1.723 4 5 9 24 24 ALA .344 .449 .368 4 1 5 25 25 PHE .343 .825 .690 4 7 11 26 26 PRO .433 .338 .395 4 3 7 27 27 ASP .616 1.649 1.245 4 4 8 28 28 ALA .539 .549 .541 4 1 5 29 29 THR .442 .344 .403 4 3 7 30 30 THR .437 .557 .492 4 3 7 31 31 VAL .437 .458 .446 4 3 7 32 32 SER .461 .922 .652 4 2 6 33 33 ALA .519 .490 .513 4 1 5 34 34 LEU .424 .446 .435 4 4 8 35 35 LYS .447 1.186 .933 4 5 9 36 36 GLU .606 1.257 1.020 4 5 9 37 37 THR .613 .581 .599 4 3 7 38 38 VAL .891 1.507 1.195 4 3 7 39 39 ILE .999 1.203 1.106 4 4 8 40 40 SER .712 .754 .726 4 2 6 41 41 GLU .958 1.581 1.341 4 5 9 42 42 TRP .498 .985 .874 4 10 14 43 43 PRO 1.079 1.132 1.102 4 3 7 44 44 ARG 2.061 2.847 2.589 4 7 11 45 45 GLU 2.102 2.172 2.141 4 5 9 46 46 LYS 1.201 .948 1.068 4 5 9 47 47 GLU 1.144 3.203 2.506 4 5 9 48 48 ASN 1.406 2.276 1.892 4 4 8 49 49 GLY .743 .000 .743 4 0 4 50 50 PRO .691 .881 .778 4 3 7 51 51 LYS 1.510 2.274 1.972 4 5 9 52 52 THR 1.298 1.185 1.250 4 3 7 53 53 VAL 1.425 1.733 1.564 4 3 7 54 54 LYS 1.191 1.282 1.243 4 5 9 55 55 GLU 1.181 1.234 1.211 4 5 9 56 56 VAL .772 1.093 .923 4 3 7 57 57 LYS .743 1.216 1.033 4 5 9 58 58 LEU .407 .805 .638 4 4 8 59 59 ILE .771 1.000 .893 4 4 8 60 60 SER .910 .988 .937 4 2 6 61 61 ALA 1.257 1.250 1.255 4 1 5 62 62 GLY 1.307 .000 1.307 4 0 4 63 63 LYS .971 1.275 1.150 4 5 9 64 64 VAL .755 1.305 1.027 4 3 7 65 65 LEU .528 1.167 .906 4 4 8 66 66 GLU .966 3.112 2.407 4 5 9 67 67 ASN .650 1.230 .984 4 4 8 68 68 SER .700 1.133 .868 4 2 6 69 69 LYS .593 3.465 2.613 4 5 9 70 70 THR .546 1.164 .866 4 3 7 71 71 VAL .367 .285 .335 4 3 7 72 72 LYS .498 .620 .569 4 5 9 73 73 ASP .759 2.101 1.579 4 4 8 74 74 TYR .607 1.410 1.204 4 8 12 75 75 ARG .668 1.100 .966 4 7 11 76 76 SER 1.298 1.602 1.407 4 2 6 77 77 PRO 1.770 1.923 1.837 4 3 7 78 78 VAL 3.319 2.538 3.009 4 3 7 79 79 SER 3.450 6.474 4.680 4 2 6 80 80 ASN 3.161 4.077 3.648 4 4 8 81 81 LEU 1.999 3.189 2.661 4 4 8 82 82 ALA 1.695 3.649 2.228 4 1 5 83 83 GLY .956 .000 .956 4 0 4 84 84 ALA 1.101 1.715 1.248 4 1 5 85 85 VAL 1.229 1.422 1.315 4 3 7 86 86 THR .971 1.009 .987 4 3 7 87 87 THR 1.110 1.137 1.122 4 3 7 88 88 MET 1.237 3.715 2.769 4 4 8 89 89 HIS .993 1.217 1.133 4 6 10 90 90 VAL .798 1.078 .928 4 3 7 91 91 ILE .491 .574 .534 4 4 8 92 92 ILE .842 1.162 1.015 4 4 8 93 93 GLN 1.330 2.120 1.812 4 5 9 94 94 ALA 1.902 1.905 1.903 4 1 5 95 95 PRO 2.363 2.270 2.324 4 3 7 96 96 VAL 2.599 3.067 2.809 4 3 7 97 97 THR 2.686 4.138 3.385 4 3 7 98 98 GLU 2.911 5.545 4.566 4 5 9 99 99 LYS 2.611 1.907 2.248 4 5 9 100 100 GLU 3.201 5.784 4.811 4 5 9 101 101 LYS 4.354 7.377 6.413 3 5 8 ENDMDL Model RMS deviations: 1.7383 2.6937 2.2494 403 374 777 MODEL 2 1 1 GLU 1.704 3.917 3.133 4 5 9 2 2 ALA 2.018 2.595 2.146 4 1 5 3 3 GLU 3.580 6.193 5.197 4 5 9 4 4 VAL 3.246 2.546 2.966 4 3 7 5 5 HIS 2.242 6.449 5.193 4 6 10 6 6 ASN .826 2.777 2.049 4 4 8 7 7 GLN .571 1.295 1.037 4 5 9 8 8 LEU .528 1.382 1.046 4 4 8 9 9 GLU .548 .772 .681 4 5 9 10 10 ILE .512 .894 .728 4 4 8 11 11 LYS .327 .867 .682 4 5 9 12 12 PHE .346 1.265 1.030 4 7 11 13 13 ARG .651 1.619 1.350 4 7 11 14 14 LEU .809 1.211 1.030 4 4 8 15 15 THR 1.035 1.191 1.104 4 3 7 16 16 ASP 1.210 2.066 1.693 4 4 8 17 17 GLY 1.038 .000 1.038 4 0 4 18 18 SER .830 .841 .834 4 2 6 19 19 ASP .487 1.044 .815 4 4 8 20 20 ILE .254 1.097 .796 4 4 8 21 21 GLY .474 .000 .474 4 0 4 22 22 PRO .503 .497 .500 4 3 7 23 23 LYS .505 1.466 1.143 4 5 9 24 24 ALA .514 .473 .506 4 1 5 25 25 PHE .524 1.214 1.019 4 7 11 26 26 PRO .429 .704 .563 4 3 7 27 27 ASP .381 1.617 1.175 4 4 8 28 28 ALA .760 .894 .789 4 1 5 29 29 THR .639 .589 .618 4 3 7 30 30 THR .644 1.034 .834 4 3 7 31 31 VAL .769 1.116 .934 4 3 7 32 32 SER .649 .870 .730 4 2 6 33 33 ALA .300 .296 .299 4 1 5 34 34 LEU .568 .877 .739 4 4 8 35 35 LYS .760 3.788 2.869 4 5 9 36 36 GLU .891 1.518 1.278 4 5 9 37 37 THR .882 1.193 1.027 4 3 7 38 38 VAL .790 1.184 .978 4 3 7 39 39 ILE .646 1.269 1.007 4 4 8 40 40 SER .753 .544 .690 4 2 6 41 41 GLU .997 1.393 1.233 4 5 9 42 42 TRP .901 1.214 1.133 4 10 14 43 43 PRO .810 .977 .885 4 3 7 44 44 ARG .719 2.938 2.384 4 7 11 45 45 GLU .760 3.331 2.534 4 5 9 46 46 LYS .909 1.968 1.587 4 5 9 47 47 GLU 1.725 3.040 2.541 4 5 9 48 48 ASN 2.250 3.145 2.734 4 4 8 49 49 GLY 1.582 .000 1.582 4 0 4 50 50 PRO 1.457 1.406 1.436 4 3 7 51 51 LYS 1.577 3.338 2.701 4 5 9 52 52 THR 1.382 1.316 1.354 4 3 7 53 53 VAL 1.276 1.884 1.566 4 3 7 54 54 LYS 1.673 2.057 1.896 4 5 9 55 55 GLU 1.766 2.582 2.256 4 5 9 56 56 VAL .903 .993 .943 4 3 7 57 57 LYS .731 1.840 1.456 4 5 9 58 58 LEU .576 .946 .783 4 4 8 59 59 ILE .447 .646 .555 4 4 8 60 60 SER .745 1.809 1.209 4 2 6 61 61 ALA .632 .669 .639 4 1 5 62 62 GLY .773 .000 .773 4 0 4 63 63 LYS .576 .860 .747 4 5 9 64 64 VAL .715 1.405 1.067 4 3 7 65 65 LEU .553 1.196 .932 4 4 8 66 66 GLU .844 1.524 1.268 4 5 9 67 67 ASN 1.234 1.692 1.481 4 4 8 68 68 SER 1.444 1.373 1.421 4 2 6 69 69 LYS 1.010 1.216 1.129 4 5 9 70 70 THR .950 1.152 1.041 4 3 7 71 71 VAL .515 .175 .406 4 3 7 72 72 LYS .692 1.446 1.172 4 5 9 73 73 ASP .885 1.403 1.173 4 4 8 74 74 TYR .913 1.279 1.170 4 8 12 75 75 ARG .763 2.002 1.662 4 7 11 76 76 SER 1.609 2.211 1.832 4 2 6 77 77 PRO 2.631 1.925 2.354 4 3 7 78 78 VAL 4.422 7.418 5.895 4 3 7 79 79 SER 3.122 4.781 3.758 4 2 6 80 80 ASN 3.557 3.626 3.592 4 4 8 81 81 LEU 2.972 5.831 4.628 4 4 8 82 82 ALA 1.991 3.363 2.331 4 1 5 83 83 GLY 1.741 .000 1.741 4 0 4 84 84 ALA 1.104 1.376 1.164 4 1 5 85 85 VAL .834 .919 .872 4 3 7 86 86 THR .743 1.296 1.018 4 3 7 87 87 THR .562 .616 .586 4 3 7 88 88 MET .329 .824 .627 4 4 8 89 89 HIS .463 .820 .699 4 6 10 90 90 VAL .606 .983 .790 4 3 7 91 91 ILE .731 .804 .769 4 4 8 92 92 ILE .697 1.379 1.093 4 4 8 93 93 GLN .339 1.255 .962 4 5 9 94 94 ALA .246 .313 .261 4 1 5 95 95 PRO .267 .264 .266 4 3 7 96 96 VAL .934 1.369 1.141 4 3 7 97 97 THR 2.741 4.242 3.465 4 3 7 98 98 GLU 2.357 2.279 2.314 4 5 9 99 99 LYS 2.874 6.188 4.994 4 5 9 100 100 GLU 4.355 6.122 5.409 4 5 9 101 101 LYS 3.591 4.171 3.963 3 5 8 ENDMDL Model RMS deviations: 1.4673 2.5129 2.0387 403 374 777 MODEL 3 1 1 GLU 7.092 8.720 8.037 4 5 9 2 2 ALA 7.002 5.516 6.731 4 1 5 3 3 GLU 7.080 8.482 7.889 4 5 9 4 4 VAL 4.699 6.994 5.795 4 3 7 5 5 HIS 2.637 5.717 4.732 4 6 10 6 6 ASN .842 2.778 2.052 4 4 8 7 7 GLN 1.045 1.381 1.243 4 5 9 8 8 LEU .950 1.880 1.490 4 4 8 9 9 GLU .979 1.564 1.336 4 5 9 10 10 ILE .817 .627 .728 4 4 8 11 11 LYS .789 1.464 1.211 4 5 9 12 12 PHE .695 .964 .876 4 7 11 13 13 ARG .770 1.874 1.566 4 7 11 14 14 LEU .957 1.463 1.236 4 4 8 15 15 THR 1.043 1.373 1.196 4 3 7 16 16 ASP 1.135 1.676 1.431 4 4 8 17 17 GLY 1.113 .000 1.113 4 0 4 18 18 SER 1.089 1.290 1.160 4 2 6 19 19 ASP 1.066 1.717 1.429 4 4 8 20 20 ILE .972 .768 .876 4 4 8 21 21 GLY 1.280 .000 1.280 4 0 4 22 22 PRO 1.338 1.430 1.378 4 3 7 23 23 LYS 1.201 2.737 2.191 4 5 9 24 24 ALA 1.170 1.250 1.186 4 1 5 25 25 PHE .967 1.307 1.195 4 7 11 26 26 PRO .985 .931 .962 4 3 7 27 27 ASP 1.084 2.810 2.130 4 4 8 28 28 ALA 1.093 1.066 1.088 4 1 5 29 29 THR .939 1.415 1.167 4 3 7 30 30 THR .649 .946 .790 4 3 7 31 31 VAL .499 .748 .618 4 3 7 32 32 SER .308 1.273 .777 4 2 6 33 33 ALA .389 .542 .424 4 1 5 34 34 LEU .468 .785 .646 4 4 8 35 35 LYS .449 2.720 2.049 4 5 9 36 36 GLU .563 1.455 1.148 4 5 9 37 37 THR .557 .775 .659 4 3 7 38 38 VAL .485 .756 .616 4 3 7 39 39 ILE .757 1.009 .892 4 4 8 40 40 SER .949 1.364 1.105 4 2 6 41 41 GLU .638 1.298 1.057 4 5 9 42 42 TRP .446 .487 .476 4 10 14 43 43 PRO .328 .198 .280 4 3 7 44 44 ARG .650 2.457 1.999 4 7 11 45 45 GLU .559 1.454 1.146 4 5 9 46 46 LYS .532 1.589 1.236 4 5 9 47 47 GLU 1.462 2.986 2.430 4 5 9 48 48 ASN 1.580 2.244 1.940 4 4 8 49 49 GLY 1.073 .000 1.073 4 0 4 50 50 PRO 1.119 1.443 1.268 4 3 7 51 51 LYS .785 2.661 2.052 4 5 9 52 52 THR .998 1.519 1.248 4 3 7 53 53 VAL 1.402 1.693 1.533 4 3 7 54 54 LYS 2.172 2.286 2.236 4 5 9 55 55 GLU 1.841 2.864 2.463 4 5 9 56 56 VAL 1.343 1.517 1.420 4 3 7 57 57 LYS .839 .942 .898 4 5 9 58 58 LEU .487 .606 .550 4 4 8 59 59 ILE .622 .901 .774 4 4 8 60 60 SER .569 .852 .676 4 2 6 61 61 ALA .833 .490 .777 4 1 5 62 62 GLY 1.566 .000 1.566 4 0 4 63 63 LYS 1.122 2.698 2.146 4 5 9 64 64 VAL 1.176 1.264 1.215 4 3 7 65 65 LEU 1.246 1.656 1.465 4 4 8 66 66 GLU 1.421 2.004 1.769 4 5 9 67 67 ASN 1.325 1.648 1.495 4 4 8 68 68 SER 1.303 1.411 1.340 4 2 6 69 69 LYS 1.057 3.366 2.606 4 5 9 70 70 THR .544 1.050 .801 4 3 7 71 71 VAL .484 1.002 .751 4 3 7 72 72 LYS .243 .811 .626 4 5 9 73 73 ASP .343 .827 .633 4 4 8 74 74 TYR .402 2.723 2.236 4 8 12 75 75 ARG .336 1.893 1.524 4 7 11 76 76 SER .588 .873 .696 4 2 6 77 77 PRO 1.580 2.012 1.778 4 3 7 78 78 VAL 2.245 2.995 2.593 4 3 7 79 79 SER 2.446 1.237 2.121 4 2 6 80 80 ASN 3.584 5.850 4.851 4 4 8 81 81 LEU 2.994 1.833 2.482 4 4 8 82 82 ALA 3.023 4.504 3.371 4 1 5 83 83 GLY 2.396 .000 2.396 4 0 4 84 84 ALA 1.579 1.610 1.586 4 1 5 85 85 VAL 1.535 2.137 1.818 4 3 7 86 86 THR 1.019 .840 .946 4 3 7 87 87 THR 1.009 1.049 1.026 4 3 7 88 88 MET .888 1.172 1.040 4 4 8 89 89 HIS .861 1.162 1.052 4 6 10 90 90 VAL .700 .536 .635 4 3 7 91 91 ILE .879 1.111 1.002 4 4 8 92 92 ILE 1.297 1.558 1.434 4 4 8 93 93 GLN 1.325 2.173 1.845 4 5 9 94 94 ALA 1.197 1.033 1.166 4 1 5 95 95 PRO 1.007 1.042 1.022 4 3 7 96 96 VAL 1.527 2.492 1.999 4 3 7 97 97 THR 3.165 4.719 3.907 4 3 7 98 98 GLU 3.458 7.274 5.891 4 5 9 99 99 LYS 2.951 2.930 2.939 4 5 9 100 100 GLU 3.269 7.132 5.745 4 5 9 101 101 LYS 1.776 2.710 2.403 3 5 8 ENDMDL Model RMS deviations: 1.8861 2.8011 2.3710 403 374 777 MODEL 4 1 1 GLU 10.363 11.717 11.136 4 5 9 2 2 ALA 8.405 9.553 8.647 4 1 5 3 3 GLU 7.545 9.705 8.811 4 5 9 4 4 VAL 4.539 4.703 4.610 4 3 7 5 5 HIS 3.100 6.131 5.138 4 6 10 6 6 ASN 1.014 2.293 1.773 4 4 8 7 7 GLN .791 1.202 1.040 4 5 9 8 8 LEU .592 1.819 1.353 4 4 8 9 9 GLU .462 .770 .651 4 5 9 10 10 ILE .416 .439 .428 4 4 8 11 11 LYS .420 .612 .535 4 5 9 12 12 PHE .526 1.304 1.088 4 7 11 13 13 ARG .557 .970 .843 4 7 11 14 14 LEU .528 .559 .544 4 4 8 15 15 THR .591 .698 .639 4 3 7 16 16 ASP .457 1.099 .842 4 4 8 17 17 GLY .468 .000 .468 4 0 4 18 18 SER .273 .250 .266 4 2 6 19 19 ASP .122 .934 .666 4 4 8 20 20 ILE .218 .501 .386 4 4 8 21 21 GLY .260 .000 .260 4 0 4 22 22 PRO .359 .381 .368 4 3 7 23 23 LYS .413 .881 .712 4 5 9 24 24 ALA .547 .585 .555 4 1 5 25 25 PHE .593 1.106 .952 4 7 11 26 26 PRO .525 .712 .612 4 3 7 27 27 ASP .386 1.677 1.217 4 4 8 28 28 ALA .593 .679 .612 4 1 5 29 29 THR .550 .712 .625 4 3 7 30 30 THR .600 .540 .575 4 3 7 31 31 VAL .639 .572 .611 4 3 7 32 32 SER .623 .900 .727 4 2 6 33 33 ALA .647 .764 .672 4 1 5 34 34 LEU .390 .331 .362 4 4 8 35 35 LYS .322 1.112 .856 4 5 9 36 36 GLU .285 1.018 .782 4 5 9 37 37 THR .377 .305 .348 4 3 7 38 38 VAL .393 .851 .631 4 3 7 39 39 ILE .742 .887 .817 4 4 8 40 40 SER .823 .754 .801 4 2 6 41 41 GLU .748 2.131 1.665 4 5 9 42 42 TRP .681 .736 .721 4 10 14 43 43 PRO .836 1.092 .954 4 3 7 44 44 ARG .801 2.061 1.714 4 7 11 45 45 GLU 1.185 1.490 1.363 4 5 9 46 46 LYS 1.687 1.456 1.563 4 5 9 47 47 GLU 1.670 4.862 3.791 4 5 9 48 48 ASN 2.071 2.199 2.136 4 4 8 49 49 GLY 1.852 .000 1.852 4 0 4 50 50 PRO 1.147 .881 1.041 4 3 7 51 51 LYS .888 2.326 1.832 4 5 9 52 52 THR .443 .657 .545 4 3 7 53 53 VAL .360 .707 .537 4 3 7 54 54 LYS .474 1.632 1.257 4 5 9 55 55 GLU .519 1.305 1.032 4 5 9 56 56 VAL .433 1.383 .963 4 3 7 57 57 LYS .359 1.739 1.318 4 5 9 58 58 LEU .308 .289 .299 4 4 8 59 59 ILE .505 .708 .615 4 4 8 60 60 SER .642 1.302 .917 4 2 6 61 61 ALA .776 .800 .781 4 1 5 62 62 GLY .683 .000 .683 4 0 4 63 63 LYS .712 1.331 1.100 4 5 9 64 64 VAL .490 1.115 .818 4 3 7 65 65 LEU .571 .958 .788 4 4 8 66 66 GLU .707 1.060 .920 4 5 9 67 67 ASN 1.155 2.365 1.861 4 4 8 68 68 SER 1.155 2.390 1.671 4 2 6 69 69 LYS .867 1.640 1.352 4 5 9 70 70 THR .437 .515 .472 4 3 7 71 71 VAL .202 .480 .350 4 3 7 72 72 LYS .226 .813 .625 4 5 9 73 73 ASP .407 1.019 .776 4 4 8 74 74 TYR .285 1.279 1.057 4 8 12 75 75 ARG .329 2.403 1.927 4 7 11 76 76 SER .612 .754 .662 4 2 6 77 77 PRO .766 .548 .681 4 3 7 78 78 VAL 1.150 1.638 1.381 4 3 7 79 79 SER 1.955 1.681 1.868 4 2 6 80 80 ASN 3.160 5.490 4.479 4 4 8 81 81 LEU 2.778 2.333 2.565 4 4 8 82 82 ALA 2.745 3.656 2.950 4 1 5 83 83 GLY 2.710 .000 2.710 4 0 4 84 84 ALA 1.971 2.168 2.012 4 1 5 85 85 VAL 1.638 2.054 1.828 4 3 7 86 86 THR .976 .908 .947 4 3 7 87 87 THR .735 .704 .722 4 3 7 88 88 MET .436 1.454 1.074 4 4 8 89 89 HIS .376 1.049 .847 4 6 10 90 90 VAL .288 .712 .514 4 3 7 91 91 ILE .315 1.134 .832 4 4 8 92 92 ILE .305 .761 .580 4 4 8 93 93 GLN .232 .879 .673 4 5 9 94 94 ALA .246 .560 .333 4 1 5 95 95 PRO .257 .546 .407 4 3 7 96 96 VAL .467 1.429 1.000 4 3 7 97 97 THR 1.051 1.620 1.325 4 3 7 98 98 GLU 2.438 4.588 3.787 4 5 9 99 99 LYS 2.318 3.014 2.727 4 5 9 100 100 GLU 5.039 7.698 6.649 4 5 9 101 101 LYS 4.927 4.003 4.373 3 5 8 ENDMDL Model RMS deviations: 2.0091 2.7679 2.4044 403 374 777 MODEL 5 1 1 GLU 6.065 7.353 6.811 4 5 9 2 2 ALA 5.294 5.558 5.348 4 1 5 3 3 GLU 4.189 5.055 4.690 4 5 9 4 4 VAL 3.066 2.978 3.029 4 3 7 5 5 HIS 1.543 3.113 2.601 4 6 10 6 6 ASN 1.370 3.841 2.884 4 4 8 7 7 GLN 1.370 1.583 1.492 4 5 9 8 8 LEU 1.180 2.092 1.698 4 4 8 9 9 GLU 1.063 1.418 1.273 4 5 9 10 10 ILE .795 1.065 .940 4 4 8 11 11 LYS .827 1.014 .935 4 5 9 12 12 PHE .863 1.254 1.128 4 7 11 13 13 ARG .775 2.085 1.727 4 7 11 14 14 LEU .904 1.290 1.114 4 4 8 15 15 THR .854 .859 .856 4 3 7 16 16 ASP 1.283 2.146 1.768 4 4 8 17 17 GLY 1.530 .000 1.530 4 0 4 18 18 SER 1.558 1.870 1.669 4 2 6 19 19 ASP 1.401 1.738 1.579 4 4 8 20 20 ILE 1.023 1.178 1.103 4 4 8 21 21 GLY .804 .000 .804 4 0 4 22 22 PRO .794 .982 .879 4 3 7 23 23 LYS .728 1.373 1.133 4 5 9 24 24 ALA .833 1.036 .877 4 1 5 25 25 PHE .928 1.155 1.078 4 7 11 26 26 PRO 1.104 1.028 1.072 4 3 7 27 27 ASP 1.385 3.147 2.431 4 4 8 28 28 ALA 1.377 1.610 1.427 4 1 5 29 29 THR .957 .871 .921 4 3 7 30 30 THR .753 .918 .828 4 3 7 31 31 VAL .812 1.161 .977 4 3 7 32 32 SER .661 1.174 .866 4 2 6 33 33 ALA .385 .374 .383 4 1 5 34 34 LEU .245 .409 .337 4 4 8 35 35 LYS .295 1.004 .774 4 5 9 36 36 GLU .466 1.017 .819 4 5 9 37 37 THR .393 .344 .373 4 3 7 38 38 VAL .324 .605 .466 4 3 7 39 39 ILE .900 1.370 1.159 4 4 8 40 40 SER 1.061 1.160 1.095 4 2 6 41 41 GLU 1.078 1.535 1.351 4 5 9 42 42 TRP 1.365 1.736 1.638 4 10 14 43 43 PRO 1.292 1.458 1.365 4 3 7 44 44 ARG 1.064 1.893 1.640 4 7 11 45 45 GLU 1.166 1.321 1.255 4 5 9 46 46 LYS 1.598 3.247 2.644 4 5 9 47 47 GLU 2.299 3.351 2.931 4 5 9 48 48 ASN 3.005 3.819 3.436 4 4 8 49 49 GLY 2.199 .000 2.199 4 0 4 50 50 PRO 1.730 2.082 1.889 4 3 7 51 51 LYS 1.709 3.211 2.651 4 5 9 52 52 THR 1.365 1.482 1.416 4 3 7 53 53 VAL .979 1.839 1.413 4 3 7 54 54 LYS 1.114 1.860 1.573 4 5 9 55 55 GLU 1.109 3.115 2.437 4 5 9 56 56 VAL .482 1.143 .832 4 3 7 57 57 LYS .564 2.362 1.800 4 5 9 58 58 LEU .308 .278 .293 4 4 8 59 59 ILE .782 .944 .867 4 4 8 60 60 SER 1.516 1.662 1.566 4 2 6 61 61 ALA 1.957 2.494 2.076 4 1 5 62 62 GLY 1.371 .000 1.371 4 0 4 63 63 LYS 1.114 3.131 2.449 4 5 9 64 64 VAL .944 1.366 1.144 4 3 7 65 65 LEU .861 .809 .835 4 4 8 66 66 GLU .975 1.651 1.391 4 5 9 67 67 ASN 1.047 1.602 1.354 4 4 8 68 68 SER .944 1.155 1.019 4 2 6 69 69 LYS .798 .996 .913 4 5 9 70 70 THR .706 1.243 .973 4 3 7 71 71 VAL .735 .882 .801 4 3 7 72 72 LYS .673 1.210 1.007 4 5 9 73 73 ASP .549 1.132 .890 4 4 8 74 74 TYR 1.135 1.648 1.496 4 8 12 75 75 ARG .698 2.304 1.886 4 7 11 76 76 SER 2.627 2.663 2.639 4 2 6 77 77 PRO 4.303 2.953 3.784 4 3 7 78 78 VAL 7.039 9.272 8.072 4 3 7 79 79 SER 4.585 6.477 5.291 4 2 6 80 80 ASN 3.110 4.547 3.895 4 4 8 81 81 LEU 1.955 3.851 3.054 4 4 8 82 82 ALA 1.917 2.966 2.168 4 1 5 83 83 GLY 1.778 .000 1.778 4 0 4 84 84 ALA 1.952 3.537 2.356 4 1 5 85 85 VAL 1.996 2.071 2.028 4 3 7 86 86 THR 1.304 1.295 1.300 4 3 7 87 87 THR 1.000 1.126 1.056 4 3 7 88 88 MET .728 1.322 1.067 4 4 8 89 89 HIS .513 .716 .643 4 6 10 90 90 VAL .627 .674 .648 4 3 7 91 91 ILE .840 1.658 1.314 4 4 8 92 92 ILE .893 1.032 .965 4 4 8 93 93 GLN .859 1.705 1.394 4 5 9 94 94 ALA .939 .719 .899 4 1 5 95 95 PRO .938 1.172 1.044 4 3 7 96 96 VAL 1.622 1.345 1.510 4 3 7 97 97 THR 2.119 2.269 2.185 4 3 7 98 98 GLU 3.857 6.422 5.434 4 5 9 99 99 LYS 3.760 7.162 5.897 4 5 9 100 100 GLU 3.322 4.211 3.841 4 5 9 101 101 LYS 5.991 10.958 9.408 3 5 8 ENDMDL Model RMS deviations: 1.9755 2.9318 2.4823 403 374 777 MODEL 6 1 1 GLU 7.429 6.664 7.014 4 5 9 2 2 ALA 7.205 8.149 7.403 4 1 5 3 3 GLU 5.438 6.817 6.242 4 5 9 4 4 VAL 4.013 3.311 3.728 4 3 7 5 5 HIS 2.576 6.960 5.632 4 6 10 6 6 ASN .966 3.088 2.288 4 4 8 7 7 GLN .550 .997 .829 4 5 9 8 8 LEU .364 1.490 1.085 4 4 8 9 9 GLU .336 .854 .675 4 5 9 10 10 ILE .340 .197 .278 4 4 8 11 11 LYS .483 1.101 .882 4 5 9 12 12 PHE .684 1.319 1.131 4 7 11 13 13 ARG .794 2.834 2.311 4 7 11 14 14 LEU 1.055 1.242 1.152 4 4 8 15 15 THR 1.255 1.335 1.290 4 3 7 16 16 ASP 1.249 1.406 1.330 4 4 8 17 17 GLY 1.216 .000 1.216 4 0 4 18 18 SER .985 .924 .965 4 2 6 19 19 ASP .910 1.034 .974 4 4 8 20 20 ILE .857 1.187 1.036 4 4 8 21 21 GLY .868 .000 .868 4 0 4 22 22 PRO .749 .776 .761 4 3 7 23 23 LYS .565 1.910 1.473 4 5 9 24 24 ALA .448 .546 .469 4 1 5 25 25 PHE .241 .866 .706 4 7 11 26 26 PRO .192 .204 .197 4 3 7 27 27 ASP .431 1.346 1.000 4 4 8 28 28 ALA .303 .286 .299 4 1 5 29 29 THR .343 .275 .316 4 3 7 30 30 THR .564 .927 .742 4 3 7 31 31 VAL .632 .606 .621 4 3 7 32 32 SER .877 1.014 .925 4 2 6 33 33 ALA .721 .559 .692 4 1 5 34 34 LEU .716 .735 .725 4 4 8 35 35 LYS .886 1.629 1.350 4 5 9 36 36 GLU .574 .972 .819 4 5 9 37 37 THR .659 .702 .678 4 3 7 38 38 VAL .649 .978 .807 4 3 7 39 39 ILE .632 .642 .637 4 4 8 40 40 SER .990 1.212 1.069 4 2 6 41 41 GLU .723 .795 .764 4 5 9 42 42 TRP 1.180 1.157 1.164 4 10 14 43 43 PRO 2.129 1.846 2.013 4 3 7 44 44 ARG 2.917 3.629 3.387 4 7 11 45 45 GLU 2.741 3.553 3.218 4 5 9 46 46 LYS 2.331 5.643 4.484 4 5 9 47 47 GLU 2.935 6.214 5.028 4 5 9 48 48 ASN 4.404 8.332 6.664 4 4 8 49 49 GLY 2.496 .000 2.496 4 0 4 50 50 PRO 1.830 3.033 2.420 4 3 7 51 51 LYS 2.648 9.714 7.453 4 5 9 52 52 THR 1.624 1.976 1.783 4 3 7 53 53 VAL 1.207 1.426 1.305 4 3 7 54 54 LYS 1.019 3.748 2.875 4 5 9 55 55 GLU .779 1.342 1.127 4 5 9 56 56 VAL 1.187 1.299 1.236 4 3 7 57 57 LYS .917 1.033 .983 4 5 9 58 58 LEU .935 .913 .924 4 4 8 59 59 ILE .878 1.162 1.030 4 4 8 60 60 SER .791 .933 .841 4 2 6 61 61 ALA 1.043 .948 1.025 4 1 5 62 62 GLY 1.267 .000 1.267 4 0 4 63 63 LYS 1.217 1.757 1.541 4 5 9 64 64 VAL 1.247 1.825 1.522 4 3 7 65 65 LEU 1.419 1.320 1.371 4 4 8 66 66 GLU 1.846 2.935 2.510 4 5 9 67 67 ASN 2.103 2.639 2.386 4 4 8 68 68 SER 2.220 2.707 2.394 4 2 6 69 69 LYS 1.842 3.509 2.889 4 5 9 70 70 THR 1.296 1.401 1.342 4 3 7 71 71 VAL .947 .534 .797 4 3 7 72 72 LYS 1.199 2.116 1.768 4 5 9 73 73 ASP 1.724 2.458 2.123 4 4 8 74 74 TYR 1.149 1.478 1.377 4 8 12 75 75 ARG .921 1.945 1.648 4 7 11 76 76 SER 1.075 1.714 1.323 4 2 6 77 77 PRO 1.645 2.598 2.107 4 3 7 78 78 VAL 1.450 2.488 1.963 4 3 7 79 79 SER 1.642 4.353 2.848 4 2 6 80 80 ASN 2.207 5.489 4.184 4 4 8 81 81 LEU 1.325 2.354 1.910 4 4 8 82 82 ALA .747 1.496 .946 4 1 5 83 83 GLY .786 .000 .786 4 0 4 84 84 ALA .591 1.005 .694 4 1 5 85 85 VAL .419 .937 .690 4 3 7 86 86 THR .257 .218 .241 4 3 7 87 87 THR .475 .295 .408 4 3 7 88 88 MET .727 1.087 .924 4 4 8 89 89 HIS .639 1.200 1.013 4 6 10 90 90 VAL .609 1.018 .810 4 3 7 91 91 ILE .666 .897 .790 4 4 8 92 92 ILE .852 1.254 1.072 4 4 8 93 93 GLN .953 1.450 1.253 4 5 9 94 94 ALA .841 .838 .840 4 1 5 95 95 PRO 1.307 1.459 1.374 4 3 7 96 96 VAL 1.728 1.974 1.838 4 3 7 97 97 THR 2.707 2.551 2.641 4 3 7 98 98 GLU 3.145 6.061 4.980 4 5 9 99 99 LYS 4.220 4.112 4.161 4 5 9 100 100 GLU 5.146 7.739 6.711 4 5 9 101 101 LYS 6.434 5.259 5.728 3 5 8 ENDMDL Model RMS deviations: 2.0252 3.1848 2.6476 403 374 777 MODEL 7 1 1 GLU 1.923 3.678 3.027 4 5 9 2 2 ALA 2.647 3.601 2.863 4 1 5 3 3 GLU 1.991 4.734 3.770 4 5 9 4 4 VAL 3.565 4.527 4.006 4 3 7 5 5 HIS 1.522 4.262 3.439 4 6 10 6 6 ASN 1.375 2.873 2.252 4 4 8 7 7 GLN 1.237 2.454 2.006 4 5 9 8 8 LEU 1.006 2.843 2.132 4 4 8 9 9 GLU .901 1.402 1.205 4 5 9 10 10 ILE .628 .656 .642 4 4 8 11 11 LYS .751 1.786 1.422 4 5 9 12 12 PHE .811 1.217 1.087 4 7 11 13 13 ARG 1.327 3.354 2.793 4 7 11 14 14 LEU 1.591 1.911 1.758 4 4 8 15 15 THR 1.994 2.748 2.347 4 3 7 16 16 ASP 2.429 2.667 2.551 4 4 8 17 17 GLY 2.219 .000 2.219 4 0 4 18 18 SER 1.850 2.065 1.925 4 2 6 19 19 ASP 1.363 1.835 1.616 4 4 8 20 20 ILE .821 .858 .840 4 4 8 21 21 GLY .477 .000 .477 4 0 4 22 22 PRO .600 .721 .655 4 3 7 23 23 LYS .627 .594 .609 4 5 9 24 24 ALA .729 .842 .753 4 1 5 25 25 PHE .810 .991 .930 4 7 11 26 26 PRO .782 1.016 .890 4 3 7 27 27 ASP .607 1.393 1.074 4 4 8 28 28 ALA .930 1.187 .987 4 1 5 29 29 THR .753 .980 .858 4 3 7 30 30 THR .771 .897 .827 4 3 7 31 31 VAL .805 .939 .865 4 3 7 32 32 SER .692 .618 .668 4 2 6 33 33 ALA .611 .829 .661 4 1 5 34 34 LEU .325 .417 .374 4 4 8 35 35 LYS .236 1.773 1.331 4 5 9 36 36 GLU .309 1.206 .922 4 5 9 37 37 THR .434 .302 .383 4 3 7 38 38 VAL .688 .727 .705 4 3 7 39 39 ILE .861 .728 .797 4 4 8 40 40 SER 1.093 1.091 1.092 4 2 6 41 41 GLU .962 1.946 1.586 4 5 9 42 42 TRP 1.537 1.574 1.563 4 10 14 43 43 PRO 1.580 1.468 1.533 4 3 7 44 44 ARG 1.841 3.723 3.170 4 7 11 45 45 GLU 1.908 2.137 2.038 4 5 9 46 46 LYS 1.970 2.216 2.110 4 5 9 47 47 GLU 2.403 3.278 2.922 4 5 9 48 48 ASN 2.034 2.792 2.443 4 4 8 49 49 GLY 1.650 .000 1.650 4 0 4 50 50 PRO 1.429 1.089 1.294 4 3 7 51 51 LYS 1.735 3.440 2.813 4 5 9 52 52 THR 1.304 1.669 1.472 4 3 7 53 53 VAL .849 .923 .881 4 3 7 54 54 LYS 1.005 1.942 1.595 4 5 9 55 55 GLU 1.311 1.357 1.337 4 5 9 56 56 VAL 1.071 1.435 1.240 4 3 7 57 57 LYS 1.173 2.125 1.766 4 5 9 58 58 LEU 1.080 .642 .888 4 4 8 59 59 ILE 1.212 1.501 1.364 4 4 8 60 60 SER 1.167 1.133 1.156 4 2 6 61 61 ALA 1.419 1.370 1.409 4 1 5 62 62 GLY 1.507 .000 1.507 4 0 4 63 63 LYS 1.098 1.366 1.254 4 5 9 64 64 VAL .917 1.447 1.174 4 3 7 65 65 LEU .698 .712 .705 4 4 8 66 66 GLU .793 .988 .907 4 5 9 67 67 ASN 1.119 1.181 1.151 4 4 8 68 68 SER 1.231 1.799 1.446 4 2 6 69 69 LYS .706 1.636 1.307 4 5 9 70 70 THR .441 1.170 .836 4 3 7 71 71 VAL .456 .454 .455 4 3 7 72 72 LYS .683 1.143 .966 4 5 9 73 73 ASP .490 .742 .629 4 4 8 74 74 TYR .543 1.430 1.209 4 8 12 75 75 ARG .555 1.962 1.600 4 7 11 76 76 SER .965 1.970 1.384 4 2 6 77 77 PRO 1.160 1.305 1.224 4 3 7 78 78 VAL 1.739 3.639 2.721 4 3 7 79 79 SER 3.702 5.364 4.328 4 2 6 80 80 ASN 3.408 5.647 4.664 4 4 8 81 81 LEU 2.543 5.337 4.181 4 4 8 82 82 ALA 1.739 3.510 2.210 4 1 5 83 83 GLY 1.511 .000 1.511 4 0 4 84 84 ALA 1.198 1.378 1.236 4 1 5 85 85 VAL 1.215 1.979 1.588 4 3 7 86 86 THR 1.075 1.214 1.137 4 3 7 87 87 THR 1.129 1.338 1.223 4 3 7 88 88 MET 1.015 3.594 2.641 4 4 8 89 89 HIS 1.164 1.377 1.296 4 6 10 90 90 VAL 1.366 1.212 1.302 4 3 7 91 91 ILE 1.450 2.034 1.766 4 4 8 92 92 ILE 1.221 .996 1.114 4 4 8 93 93 GLN 1.369 2.504 2.078 4 5 9 94 94 ALA 1.660 1.744 1.677 4 1 5 95 95 PRO 1.755 1.299 1.576 4 3 7 96 96 VAL 2.646 4.779 3.713 4 3 7 97 97 THR 3.577 5.591 4.551 4 3 7 98 98 GLU 6.927 9.676 8.564 4 5 9 99 99 LYS 8.218 10.720 9.689 4 5 9 100 100 GLU 9.077 8.322 8.666 4 5 9 101 101 LYS 9.511 10.139 9.908 3 5 8 ENDMDL Model RMS deviations: 2.1792 3.2036 2.7209 403 374 777 MODEL 8 1 1 GLU 4.027 5.568 4.943 4 5 9 2 2 ALA 2.847 2.882 2.854 4 1 5 3 3 GLU 2.871 6.559 5.250 4 5 9 4 4 VAL 1.605 4.496 3.184 4 3 7 5 5 HIS 2.013 5.020 4.092 4 6 10 6 6 ASN 1.186 3.828 2.834 4 4 8 7 7 GLN 1.089 1.247 1.179 4 5 9 8 8 LEU .896 1.499 1.235 4 4 8 9 9 GLU .779 1.363 1.141 4 5 9 10 10 ILE .554 .562 .558 4 4 8 11 11 LYS .497 1.356 1.064 4 5 9 12 12 PHE .573 .900 .796 4 7 11 13 13 ARG .638 1.446 1.216 4 7 11 14 14 LEU .712 1.225 1.002 4 4 8 15 15 THR .913 1.508 1.205 4 3 7 16 16 ASP 1.124 1.493 1.322 4 4 8 17 17 GLY .932 .000 .932 4 0 4 18 18 SER 1.192 1.596 1.340 4 2 6 19 19 ASP 1.157 1.476 1.326 4 4 8 20 20 ILE .905 1.206 1.066 4 4 8 21 21 GLY .644 .000 .644 4 0 4 22 22 PRO .680 .716 .696 4 3 7 23 23 LYS .657 1.497 1.199 4 5 9 24 24 ALA .719 .845 .746 4 1 5 25 25 PHE .760 .926 .870 4 7 11 26 26 PRO .750 .683 .722 4 3 7 27 27 ASP .928 2.133 1.645 4 4 8 28 28 ALA .649 .696 .659 4 1 5 29 29 THR .476 .405 .447 4 3 7 30 30 THR .456 .767 .609 4 3 7 31 31 VAL .455 .390 .429 4 3 7 32 32 SER .679 1.363 .963 4 2 6 33 33 ALA .556 .407 .530 4 1 5 34 34 LEU .601 .637 .619 4 4 8 35 35 LYS .839 1.051 .962 4 5 9 36 36 GLU .995 1.084 1.045 4 5 9 37 37 THR .954 .964 .958 4 3 7 38 38 VAL 1.007 1.055 1.028 4 3 7 39 39 ILE 1.256 1.492 1.379 4 4 8 40 40 SER 1.583 1.627 1.598 4 2 6 41 41 GLU 1.362 2.075 1.793 4 5 9 42 42 TRP 1.363 1.465 1.437 4 10 14 43 43 PRO .918 .870 .898 4 3 7 44 44 ARG 1.022 2.621 2.180 4 7 11 45 45 GLU .963 1.213 1.109 4 5 9 46 46 LYS 1.210 2.150 1.794 4 5 9 47 47 GLU 1.415 2.478 2.074 4 5 9 48 48 ASN 2.133 2.991 2.598 4 4 8 49 49 GLY 1.511 .000 1.511 4 0 4 50 50 PRO .882 1.369 1.117 4 3 7 51 51 LYS 1.433 2.355 1.998 4 5 9 52 52 THR 1.405 1.374 1.392 4 3 7 53 53 VAL 1.840 2.191 1.998 4 3 7 54 54 LYS 1.700 1.349 1.515 4 5 9 55 55 GLU 1.332 1.894 1.668 4 5 9 56 56 VAL .750 1.098 .916 4 3 7 57 57 LYS .450 1.104 .876 4 5 9 58 58 LEU .414 .500 .459 4 4 8 59 59 ILE .693 .891 .798 4 4 8 60 60 SER 1.065 1.457 1.210 4 2 6 61 61 ALA 1.523 1.567 1.532 4 1 5 62 62 GLY 1.433 .000 1.433 4 0 4 63 63 LYS 1.129 3.048 2.393 4 5 9 64 64 VAL 1.179 1.867 1.512 4 3 7 65 65 LEU .907 1.605 1.304 4 4 8 66 66 GLU 1.227 1.624 1.461 4 5 9 67 67 ASN 1.419 1.732 1.583 4 4 8 68 68 SER 1.119 1.269 1.171 4 2 6 69 69 LYS .988 1.202 1.112 4 5 9 70 70 THR .880 1.101 .981 4 3 7 71 71 VAL .694 .563 .641 4 3 7 72 72 LYS .950 1.804 1.486 4 5 9 73 73 ASP 1.050 2.784 2.104 4 4 8 74 74 TYR 1.062 2.135 1.848 4 8 12 75 75 ARG .922 2.281 1.903 4 7 11 76 76 SER .772 1.056 .877 4 2 6 77 77 PRO .947 1.328 1.126 4 3 7 78 78 VAL 2.500 1.512 2.133 4 3 7 79 79 SER 4.081 6.221 4.899 4 2 6 80 80 ASN 4.366 5.516 4.974 4 4 8 81 81 LEU 2.414 2.757 2.591 4 4 8 82 82 ALA 1.937 3.659 2.383 4 1 5 83 83 GLY .877 .000 .877 4 0 4 84 84 ALA .602 1.015 .704 4 1 5 85 85 VAL .448 1.397 .975 4 3 7 86 86 THR .336 .299 .321 4 3 7 87 87 THR .519 .708 .607 4 3 7 88 88 MET .549 .915 .754 4 4 8 89 89 HIS .477 3.516 2.740 4 6 10 90 90 VAL .408 .756 .583 4 3 7 91 91 ILE .313 .522 .431 4 4 8 92 92 ILE .817 .896 .857 4 4 8 93 93 GLN 1.295 2.306 1.923 4 5 9 94 94 ALA 1.886 1.790 1.867 4 1 5 95 95 PRO 2.236 1.974 2.127 4 3 7 96 96 VAL 3.024 3.073 3.045 4 3 7 97 97 THR 3.471 4.971 4.180 4 3 7 98 98 GLU 3.807 7.871 6.392 4 5 9 99 99 LYS 2.820 3.569 3.257 4 5 9 100 100 GLU 3.417 6.577 5.405 4 5 9 101 101 LYS 5.737 5.317 5.478 3 5 8 ENDMDL Model RMS deviations: 1.6150 2.6214 2.1588 403 374 777 MODEL 9 1 1 GLU 10.620 10.151 10.362 4 5 9 2 2 ALA 8.508 10.350 8.907 4 1 5 3 3 GLU 6.661 7.848 7.344 4 5 9 4 4 VAL 3.394 4.027 3.679 4 3 7 5 5 HIS 1.792 4.492 3.660 4 6 10 6 6 ASN 1.393 3.880 2.915 4 4 8 7 7 GLN 1.609 1.446 1.520 4 5 9 8 8 LEU 1.361 2.789 2.194 4 4 8 9 9 GLU 1.270 1.536 1.424 4 5 9 10 10 ILE 1.177 1.033 1.107 4 4 8 11 11 LYS 1.149 1.519 1.367 4 5 9 12 12 PHE 1.025 1.156 1.110 4 7 11 13 13 ARG 1.031 1.756 1.533 4 7 11 14 14 LEU 1.109 1.065 1.088 4 4 8 15 15 THR 1.336 2.011 1.659 4 3 7 16 16 ASP 1.805 1.651 1.730 4 4 8 17 17 GLY 2.083 .000 2.083 4 0 4 18 18 SER 1.820 2.090 1.914 4 2 6 19 19 ASP 1.790 1.925 1.858 4 4 8 20 20 ILE 1.587 1.539 1.563 4 4 8 21 21 GLY 1.536 .000 1.536 4 0 4 22 22 PRO 1.539 1.607 1.569 4 3 7 23 23 LYS 1.442 1.263 1.345 4 5 9 24 24 ALA 1.517 1.711 1.558 4 1 5 25 25 PHE 1.376 1.444 1.420 4 7 11 26 26 PRO 1.420 1.478 1.445 4 3 7 27 27 ASP 1.467 2.360 1.965 4 4 8 28 28 ALA 1.536 1.644 1.558 4 1 5 29 29 THR 1.273 1.331 1.298 4 3 7 30 30 THR 1.076 1.594 1.323 4 3 7 31 31 VAL .705 .723 .713 4 3 7 32 32 SER .830 .955 .874 4 2 6 33 33 ALA .853 .959 .876 4 1 5 34 34 LEU .688 .538 .618 4 4 8 35 35 LYS .732 1.199 1.018 4 5 9 36 36 GLU .994 1.478 1.285 4 5 9 37 37 THR 1.113 1.260 1.178 4 3 7 38 38 VAL .906 1.169 1.027 4 3 7 39 39 ILE .876 .852 .864 4 4 8 40 40 SER 1.083 1.168 1.112 4 2 6 41 41 GLU 1.193 2.288 1.882 4 5 9 42 42 TRP 1.031 1.172 1.134 4 10 14 43 43 PRO 1.095 1.242 1.160 4 3 7 44 44 ARG 1.137 2.816 2.349 4 7 11 45 45 GLU 1.152 1.679 1.469 4 5 9 46 46 LYS 1.311 2.106 1.797 4 5 9 47 47 GLU 1.870 2.468 2.222 4 5 9 48 48 ASN 1.807 2.622 2.252 4 4 8 49 49 GLY .853 .000 .853 4 0 4 50 50 PRO .741 1.286 1.011 4 3 7 51 51 LYS 1.317 2.925 2.351 4 5 9 52 52 THR .817 .639 .746 4 3 7 53 53 VAL .615 .717 .661 4 3 7 54 54 LYS .612 2.650 2.017 4 5 9 55 55 GLU .674 1.081 .923 4 5 9 56 56 VAL .790 1.450 1.122 4 3 7 57 57 LYS .479 2.128 1.618 4 5 9 58 58 LEU .482 .612 .551 4 4 8 59 59 ILE .422 .749 .608 4 4 8 60 60 SER .700 1.300 .943 4 2 6 61 61 ALA 1.486 1.377 1.464 4 1 5 62 62 GLY 1.557 .000 1.557 4 0 4 63 63 LYS .954 2.673 2.091 4 5 9 64 64 VAL .864 1.198 1.021 4 3 7 65 65 LEU .677 .870 .779 4 4 8 66 66 GLU 1.022 2.251 1.811 4 5 9 67 67 ASN 1.103 2.329 1.822 4 4 8 68 68 SER 1.343 1.607 1.436 4 2 6 69 69 LYS 1.172 1.133 1.151 4 5 9 70 70 THR .929 1.069 .991 4 3 7 71 71 VAL .789 .839 .811 4 3 7 72 72 LYS .838 2.360 1.845 4 5 9 73 73 ASP .765 1.054 .921 4 4 8 74 74 TYR .355 1.473 1.220 4 8 12 75 75 ARG .410 1.861 1.505 4 7 11 76 76 SER .716 1.034 .836 4 2 6 77 77 PRO 1.377 1.944 1.644 4 3 7 78 78 VAL 1.752 3.029 2.384 4 3 7 79 79 SER 2.428 3.514 2.837 4 2 6 80 80 ASN 1.849 2.591 2.251 4 4 8 81 81 LEU 1.664 3.613 2.813 4 4 8 82 82 ALA 1.385 1.387 1.385 4 1 5 83 83 GLY .606 .000 .606 4 0 4 84 84 ALA .590 .692 .612 4 1 5 85 85 VAL 1.217 1.999 1.600 4 3 7 86 86 THR 1.014 .773 .918 4 3 7 87 87 THR .776 .861 .813 4 3 7 88 88 MET .736 1.345 1.084 4 4 8 89 89 HIS .892 1.643 1.392 4 6 10 90 90 VAL .921 .874 .901 4 3 7 91 91 ILE .816 1.633 1.291 4 4 8 92 92 ILE 1.194 1.630 1.429 4 4 8 93 93 GLN .580 2.247 1.719 4 5 9 94 94 ALA .778 2.009 1.136 4 1 5 95 95 PRO 1.076 1.828 1.447 4 3 7 96 96 VAL 2.349 2.958 2.627 4 3 7 97 97 THR 2.160 3.789 2.970 4 3 7 98 98 GLU 2.852 4.032 3.556 4 5 9 99 99 LYS 3.465 5.621 4.784 4 5 9 100 100 GLU 4.193 4.240 4.219 4 5 9 101 101 LYS 5.187 5.908 5.648 3 5 8 ENDMDL Model RMS deviations: 2.0883 2.7185 2.4123 403 374 777 MODEL 10 1 1 GLU 7.849 10.431 9.372 4 5 9 2 2 ALA 5.219 5.392 5.254 4 1 5 3 3 GLU 3.052 5.019 4.258 4 5 9 4 4 VAL 2.513 2.974 2.720 4 3 7 5 5 HIS 1.247 4.227 3.367 4 6 10 6 6 ASN 1.276 3.763 2.810 4 4 8 7 7 GLN 1.115 1.478 1.329 4 5 9 8 8 LEU .917 1.817 1.439 4 4 8 9 9 GLU .946 1.412 1.227 4 5 9 10 10 ILE .871 .577 .739 4 4 8 11 11 LYS .924 1.243 1.113 4 5 9 12 12 PHE 1.019 1.015 1.017 4 7 11 13 13 ARG 1.008 1.719 1.500 4 7 11 14 14 LEU .975 .815 .899 4 4 8 15 15 THR 1.071 1.025 1.052 4 3 7 16 16 ASP 1.327 1.498 1.415 4 4 8 17 17 GLY 1.390 .000 1.390 4 0 4 18 18 SER 1.252 1.297 1.268 4 2 6 19 19 ASP 1.312 1.705 1.521 4 4 8 20 20 ILE 1.245 1.032 1.143 4 4 8 21 21 GLY 1.305 .000 1.305 4 0 4 22 22 PRO 1.277 1.368 1.317 4 3 7 23 23 LYS 1.103 1.441 1.302 4 5 9 24 24 ALA 1.055 1.176 1.080 4 1 5 25 25 PHE .847 1.059 .987 4 7 11 26 26 PRO .828 .863 .843 4 3 7 27 27 ASP .814 2.397 1.790 4 4 8 28 28 ALA .822 .901 .839 4 1 5 29 29 THR .784 .694 .747 4 3 7 30 30 THR .722 .790 .752 4 3 7 31 31 VAL .587 .631 .606 4 3 7 32 32 SER .557 .815 .655 4 2 6 33 33 ALA .694 .857 .730 4 1 5 34 34 LEU .626 .857 .751 4 4 8 35 35 LYS .459 1.161 .918 4 5 9 36 36 GLU .573 .943 .800 4 5 9 37 37 THR .614 .530 .580 4 3 7 38 38 VAL .455 .841 .649 4 3 7 39 39 ILE .706 .924 .822 4 4 8 40 40 SER .804 1.301 .998 4 2 6 41 41 GLU .688 1.507 1.214 4 5 9 42 42 TRP .761 .459 .562 4 10 14 43 43 PRO .898 .789 .853 4 3 7 44 44 ARG 1.283 2.225 1.936 4 7 11 45 45 GLU 1.380 1.956 1.724 4 5 9 46 46 LYS 1.122 2.515 2.018 4 5 9 47 47 GLU 1.659 4.533 3.555 4 5 9 48 48 ASN 1.278 2.060 1.714 4 4 8 49 49 GLY .586 .000 .586 4 0 4 50 50 PRO .409 .708 .557 4 3 7 51 51 LYS .816 1.984 1.576 4 5 9 52 52 THR .520 .636 .573 4 3 7 53 53 VAL 1.133 1.717 1.413 4 3 7 54 54 LYS 1.403 2.937 2.380 4 5 9 55 55 GLU 1.057 2.047 1.680 4 5 9 56 56 VAL 1.131 1.628 1.367 4 3 7 57 57 LYS .822 .916 .875 4 5 9 58 58 LEU .889 .882 .885 4 4 8 59 59 ILE .987 .995 .991 4 4 8 60 60 SER 1.078 1.196 1.119 4 2 6 61 61 ALA 1.153 1.262 1.176 4 1 5 62 62 GLY .999 .000 .999 4 0 4 63 63 LYS .991 2.163 1.742 4 5 9 64 64 VAL .839 1.146 .982 4 3 7 65 65 LEU .751 1.419 1.135 4 4 8 66 66 GLU .419 1.629 1.246 4 5 9 67 67 ASN .548 1.064 .846 4 4 8 68 68 SER .680 .672 .677 4 2 6 69 69 LYS .546 2.440 1.855 4 5 9 70 70 THR .607 .969 .783 4 3 7 71 71 VAL .684 .622 .658 4 3 7 72 72 LYS .680 1.549 1.240 4 5 9 73 73 ASP .891 1.287 1.107 4 4 8 74 74 TYR .646 1.526 1.301 4 8 12 75 75 ARG 1.002 3.083 2.533 4 7 11 76 76 SER 1.056 1.558 1.246 4 2 6 77 77 PRO 1.487 1.406 1.453 4 3 7 78 78 VAL 1.154 1.933 1.537 4 3 7 79 79 SER 1.459 2.234 1.756 4 2 6 80 80 ASN 3.485 6.099 4.967 4 4 8 81 81 LEU 3.267 4.831 4.124 4 4 8 82 82 ALA 2.505 2.721 2.549 4 1 5 83 83 GLY 1.705 .000 1.705 4 0 4 84 84 ALA .944 .372 .860 4 1 5 85 85 VAL .855 1.703 1.289 4 3 7 86 86 THR .606 .294 .497 4 3 7 87 87 THR .765 .965 .856 4 3 7 88 88 MET .923 1.075 1.002 4 4 8 89 89 HIS .925 3.108 2.477 4 6 10 90 90 VAL .802 1.945 1.410 4 3 7 91 91 ILE .762 .798 .780 4 4 8 92 92 ILE .770 1.495 1.189 4 4 8 93 93 GLN .924 1.361 1.187 4 5 9 94 94 ALA .719 .790 .734 4 1 5 95 95 PRO .825 1.125 .965 4 3 7 96 96 VAL 1.167 1.329 1.239 4 3 7 97 97 THR 2.467 3.203 2.806 4 3 7 98 98 GLU 1.184 4.702 3.592 4 5 9 99 99 LYS 2.300 2.583 2.461 4 5 9 100 100 GLU 6.133 8.133 7.312 4 5 9 101 101 LYS 9.338 13.710 12.255 3 5 8 ENDMDL Model RMS deviations: 1.8192 3.0373 2.4813 403 374 777 MODEL 11 1 1 GLU 7.493 8.383 8.000 4 5 9 2 2 ALA 7.241 7.856 7.368 4 1 5 3 3 GLU 7.921 10.108 9.200 4 5 9 4 4 VAL 5.431 5.438 5.434 4 3 7 5 5 HIS 3.257 6.121 5.170 4 6 10 6 6 ASN 1.052 2.349 1.820 4 4 8 7 7 GLN .245 .863 .664 4 5 9 8 8 LEU .206 2.185 1.552 4 4 8 9 9 GLU .394 1.060 .833 4 5 9 10 10 ILE .805 .581 .702 4 4 8 11 11 LYS 1.248 2.329 1.925 4 5 9 12 12 PHE 1.812 1.824 1.819 4 7 11 13 13 ARG 1.784 2.501 2.267 4 7 11 14 14 LEU 1.868 2.550 2.235 4 4 8 15 15 THR 1.748 1.079 1.498 4 3 7 16 16 ASP 2.786 2.923 2.856 4 4 8 17 17 GLY 2.778 .000 2.778 4 0 4 18 18 SER 2.661 3.202 2.852 4 2 6 19 19 ASP 2.111 2.254 2.183 4 4 8 20 20 ILE 1.599 1.776 1.690 4 4 8 21 21 GLY 1.195 .000 1.195 4 0 4 22 22 PRO .929 .980 .951 4 3 7 23 23 LYS .688 1.739 1.375 4 5 9 24 24 ALA .525 .554 .531 4 1 5 25 25 PHE .358 1.150 .942 4 7 11 26 26 PRO .425 .625 .521 4 3 7 27 27 ASP .477 1.833 1.339 4 4 8 28 28 ALA .653 .804 .686 4 1 5 29 29 THR .499 .567 .529 4 3 7 30 30 THR .510 .840 .671 4 3 7 31 31 VAL .427 .513 .466 4 3 7 32 32 SER .646 1.383 .957 4 2 6 33 33 ALA .813 .776 .806 4 1 5 34 34 LEU .860 .723 .794 4 4 8 35 35 LYS 1.014 1.616 1.382 4 5 9 36 36 GLU 1.530 1.877 1.731 4 5 9 37 37 THR 1.670 1.759 1.709 4 3 7 38 38 VAL 1.474 1.237 1.378 4 3 7 39 39 ILE 1.618 1.507 1.563 4 4 8 40 40 SER 1.998 2.315 2.109 4 2 6 41 41 GLU 1.884 2.364 2.163 4 5 9 42 42 TRP 1.314 2.672 2.365 4 10 14 43 43 PRO 1.617 2.618 2.105 4 3 7 44 44 ARG 3.428 3.863 3.710 4 7 11 45 45 GLU 4.418 7.037 6.015 4 5 9 46 46 LYS 2.741 4.022 3.511 4 5 9 47 47 GLU 2.510 7.310 5.700 4 5 9 48 48 ASN 4.340 5.154 4.765 4 4 8 49 49 GLY 4.635 .000 4.635 4 0 4 50 50 PRO 4.197 3.829 4.043 4 3 7 51 51 LYS 3.928 6.651 5.607 4 5 9 52 52 THR 2.461 3.311 2.857 4 3 7 53 53 VAL 1.006 1.013 1.009 4 3 7 54 54 LYS 1.736 3.035 2.541 4 5 9 55 55 GLU 1.671 2.356 2.080 4 5 9 56 56 VAL 1.218 1.737 1.463 4 3 7 57 57 LYS .738 2.591 1.993 4 5 9 58 58 LEU .525 .752 .648 4 4 8 59 59 ILE 1.311 1.047 1.186 4 4 8 60 60 SER 2.030 2.255 2.108 4 2 6 61 61 ALA 2.763 3.132 2.841 4 1 5 62 62 GLY 2.349 .000 2.349 4 0 4 63 63 LYS 1.754 2.966 2.501 4 5 9 64 64 VAL 1.084 1.577 1.318 4 3 7 65 65 LEU .543 1.053 .838 4 4 8 66 66 GLU 1.150 1.467 1.335 4 5 9 67 67 ASN 1.356 1.540 1.451 4 4 8 68 68 SER 1.018 1.723 1.296 4 2 6 69 69 LYS 1.053 1.501 1.321 4 5 9 70 70 THR .840 1.215 1.018 4 3 7 71 71 VAL .574 .654 .610 4 3 7 72 72 LYS .578 1.190 .967 4 5 9 73 73 ASP .412 1.266 .941 4 4 8 74 74 TYR .502 1.209 1.029 4 8 12 75 75 ARG .378 2.169 1.745 4 7 11 76 76 SER 1.295 1.652 1.424 4 2 6 77 77 PRO 2.801 1.773 2.415 4 3 7 78 78 VAL 2.527 4.556 3.542 4 3 7 79 79 SER 1.315 2.295 1.706 4 2 6 80 80 ASN 1.754 5.810 4.291 4 4 8 81 81 LEU 1.627 2.941 2.377 4 4 8 82 82 ALA 1.436 1.286 1.407 4 1 5 83 83 GLY 1.814 .000 1.814 4 0 4 84 84 ALA 1.718 2.267 1.841 4 1 5 85 85 VAL 1.396 1.568 1.472 4 3 7 86 86 THR 1.039 1.003 1.024 4 3 7 87 87 THR 1.254 1.172 1.219 4 3 7 88 88 MET 1.430 3.764 2.847 4 4 8 89 89 HIS 1.329 1.577 1.483 4 6 10 90 90 VAL 1.431 1.562 1.488 4 3 7 91 91 ILE 1.237 1.298 1.268 4 4 8 92 92 ILE 1.563 2.767 2.247 4 4 8 93 93 GLN 1.301 1.918 1.672 4 5 9 94 94 ALA 1.279 1.632 1.357 4 1 5 95 95 PRO 1.472 2.082 1.760 4 3 7 96 96 VAL 1.348 2.117 1.720 4 3 7 97 97 THR 2.046 1.271 1.756 4 3 7 98 98 GLU 4.036 5.496 4.901 4 5 9 99 99 LYS 7.347 12.774 10.707 4 5 9 100 100 GLU 8.829 6.300 7.530 4 5 9 101 101 LYS 11.095 14.064 13.030 3 5 8 ENDMDL Model RMS deviations: 2.7274 3.9202 3.3549 403 374 777 MODEL 12 1 1 GLU 3.967 5.325 4.769 4 5 9 2 2 ALA 3.815 4.904 4.056 4 1 5 3 3 GLU 3.201 4.826 4.182 4 5 9 4 4 VAL 3.478 4.609 4.002 4 3 7 5 5 HIS 2.260 5.355 4.387 4 6 10 6 6 ASN 1.251 3.044 2.327 4 4 8 7 7 GLN 1.134 1.448 1.318 4 5 9 8 8 LEU 1.005 1.660 1.372 4 4 8 9 9 GLU 1.067 1.478 1.311 4 5 9 10 10 ILE 1.022 .821 .927 4 4 8 11 11 LYS .877 1.446 1.226 4 5 9 12 12 PHE 1.056 1.515 1.366 4 7 11 13 13 ARG .943 1.957 1.662 4 7 11 14 14 LEU 1.438 1.288 1.365 4 4 8 15 15 THR 1.677 2.324 1.980 4 3 7 16 16 ASP 1.064 1.254 1.163 4 4 8 17 17 GLY .976 .000 .976 4 0 4 18 18 SER .610 .661 .628 4 2 6 19 19 ASP .770 1.479 1.179 4 4 8 20 20 ILE 1.008 1.153 1.083 4 4 8 21 21 GLY 1.467 .000 1.467 4 0 4 22 22 PRO 1.495 1.521 1.506 4 3 7 23 23 LYS 1.373 1.681 1.551 4 5 9 24 24 ALA 1.346 1.529 1.384 4 1 5 25 25 PHE 1.024 1.338 1.233 4 7 11 26 26 PRO .970 .913 .946 4 3 7 27 27 ASP 1.040 2.080 1.644 4 4 8 28 28 ALA 1.108 1.030 1.093 4 1 5 29 29 THR 1.177 1.241 1.205 4 3 7 30 30 THR 1.319 2.305 1.808 4 3 7 31 31 VAL 1.337 1.507 1.413 4 3 7 32 32 SER 1.550 2.020 1.721 4 2 6 33 33 ALA 1.589 1.807 1.635 4 1 5 34 34 LEU 1.456 1.762 1.616 4 4 8 35 35 LYS 1.465 1.074 1.263 4 5 9 36 36 GLU 1.767 2.218 2.030 4 5 9 37 37 THR 1.642 1.716 1.674 4 3 7 38 38 VAL 1.522 1.602 1.557 4 3 7 39 39 ILE 1.545 1.490 1.518 4 4 8 40 40 SER 1.434 1.421 1.429 4 2 6 41 41 GLU 1.377 2.210 1.886 4 5 9 42 42 TRP .935 1.684 1.509 4 10 14 43 43 PRO .654 1.377 1.028 4 3 7 44 44 ARG 2.199 5.808 4.819 4 7 11 45 45 GLU 2.478 4.791 3.935 4 5 9 46 46 LYS 1.250 5.135 3.917 4 5 9 47 47 GLU 1.403 2.971 2.404 4 5 9 48 48 ASN 2.138 3.088 2.656 4 4 8 49 49 GLY 3.976 .000 3.976 4 0 4 50 50 PRO 2.543 2.888 2.696 4 3 7 51 51 LYS 3.309 7.151 5.769 4 5 9 52 52 THR 1.589 2.687 2.130 4 3 7 53 53 VAL 1.599 1.733 1.658 4 3 7 54 54 LYS 2.083 4.532 3.652 4 5 9 55 55 GLU 1.630 2.040 1.869 4 5 9 56 56 VAL 1.317 1.894 1.590 4 3 7 57 57 LYS .955 1.523 1.301 4 5 9 58 58 LEU .775 1.247 1.038 4 4 8 59 59 ILE .419 1.480 1.087 4 4 8 60 60 SER .226 1.039 .628 4 2 6 61 61 ALA .618 .567 .608 4 1 5 62 62 GLY .643 .000 .643 4 0 4 63 63 LYS .421 1.750 1.334 4 5 9 64 64 VAL .395 1.160 .816 4 3 7 65 65 LEU .388 1.225 .908 4 4 8 66 66 GLU .539 2.296 1.749 4 5 9 67 67 ASN .479 2.300 1.661 4 4 8 68 68 SER .424 .392 .413 4 2 6 69 69 LYS .364 .921 .728 4 5 9 70 70 THR .370 .912 .659 4 3 7 71 71 VAL .451 .889 .674 4 3 7 72 72 LYS .513 .828 .706 4 5 9 73 73 ASP .698 1.474 1.154 4 4 8 74 74 TYR .683 1.413 1.219 4 8 12 75 75 ARG .855 2.884 2.358 4 7 11 76 76 SER 1.332 1.354 1.339 4 2 6 77 77 PRO 1.920 2.401 2.139 4 3 7 78 78 VAL 3.312 2.684 3.059 4 3 7 79 79 SER 3.188 5.861 4.269 4 2 6 80 80 ASN 2.150 3.786 3.078 4 4 8 81 81 LEU 2.819 5.673 4.479 4 4 8 82 82 ALA 2.338 3.163 2.524 4 1 5 83 83 GLY .969 .000 .969 4 0 4 84 84 ALA .766 .943 .805 4 1 5 85 85 VAL .781 .738 .763 4 3 7 86 86 THR .824 1.202 1.004 4 3 7 87 87 THR .689 .729 .706 4 3 7 88 88 MET .439 .859 .682 4 4 8 89 89 HIS .298 .682 .561 4 6 10 90 90 VAL .408 .475 .438 4 3 7 91 91 ILE .432 1.202 .903 4 4 8 92 92 ILE .679 .873 .782 4 4 8 93 93 GLN .258 1.487 1.122 4 5 9 94 94 ALA .237 .246 .239 4 1 5 95 95 PRO .316 .184 .268 4 3 7 96 96 VAL .924 1.068 .988 4 3 7 97 97 THR 2.247 4.966 3.668 4 3 7 98 98 GLU 1.743 5.103 3.977 4 5 9 99 99 LYS 2.932 2.659 2.784 4 5 9 100 100 GLU 6.164 8.598 7.613 4 5 9 101 101 LYS 7.815 11.140 10.023 3 5 8 ENDMDL Model RMS deviations: 1.8386 3.1442 2.5519 403 374 777 MODEL 13 1 1 GLU 8.750 12.189 10.796 4 5 9 2 2 ALA 6.372 7.597 6.635 4 1 5 3 3 GLU 5.057 4.141 4.571 4 5 9 4 4 VAL 3.144 5.225 4.165 4 3 7 5 5 HIS 2.333 5.457 4.477 4 6 10 6 6 ASN 1.157 3.599 2.673 4 4 8 7 7 GLN .915 2.741 2.132 4 5 9 8 8 LEU .663 1.219 .981 4 4 8 9 9 GLU .753 1.341 1.118 4 5 9 10 10 ILE .682 .463 .583 4 4 8 11 11 LYS .619 1.081 .905 4 5 9 12 12 PHE 1.066 1.681 1.487 4 7 11 13 13 ARG 1.198 1.733 1.560 4 7 11 14 14 LEU 1.280 2.285 1.852 4 4 8 15 15 THR 1.584 2.308 1.928 4 3 7 16 16 ASP .947 .701 .833 4 4 8 17 17 GLY 1.306 .000 1.306 4 0 4 18 18 SER .747 .627 .709 4 2 6 19 19 ASP .767 1.254 1.039 4 4 8 20 20 ILE .996 1.340 1.181 4 4 8 21 21 GLY 1.474 .000 1.474 4 0 4 22 22 PRO 1.405 1.458 1.428 4 3 7 23 23 LYS 1.178 1.146 1.160 4 5 9 24 24 ALA 1.153 1.332 1.191 4 1 5 25 25 PHE .758 1.151 1.026 4 7 11 26 26 PRO .684 .785 .729 4 3 7 27 27 ASP .595 1.725 1.290 4 4 8 28 28 ALA .849 .739 .828 4 1 5 29 29 THR .991 1.022 1.004 4 3 7 30 30 THR 1.308 2.264 1.782 4 3 7 31 31 VAL 1.546 1.615 1.576 4 3 7 32 32 SER 1.573 2.229 1.818 4 2 6 33 33 ALA 1.186 .915 1.137 4 1 5 34 34 LEU 1.481 1.403 1.443 4 4 8 35 35 LYS 2.213 5.199 4.147 4 5 9 36 36 GLU 1.930 1.810 1.865 4 5 9 37 37 THR 1.979 1.839 1.920 4 3 7 38 38 VAL 2.096 2.612 2.331 4 3 7 39 39 ILE 1.747 1.706 1.727 4 4 8 40 40 SER 2.000 2.445 2.158 4 2 6 41 41 GLU 1.768 3.235 2.684 4 5 9 42 42 TRP 1.464 .724 .993 4 10 14 43 43 PRO 1.746 1.609 1.689 4 3 7 44 44 ARG 2.717 3.326 3.118 4 7 11 45 45 GLU 3.544 3.954 3.777 4 5 9 46 46 LYS 3.110 3.680 3.439 4 5 9 47 47 GLU 4.397 6.298 5.535 4 5 9 48 48 ASN 3.462 6.830 5.415 4 4 8 49 49 GLY 1.010 .000 1.010 4 0 4 50 50 PRO 1.639 1.467 1.568 4 3 7 51 51 LYS 1.720 4.363 3.448 4 5 9 52 52 THR 1.441 2.316 1.867 4 3 7 53 53 VAL 2.055 2.418 2.218 4 3 7 54 54 LYS 3.148 3.914 3.593 4 5 9 55 55 GLU 2.438 3.626 3.154 4 5 9 56 56 VAL 1.656 2.128 1.873 4 3 7 57 57 LYS .645 1.550 1.233 4 5 9 58 58 LEU .507 1.055 .828 4 4 8 59 59 ILE .630 1.009 .841 4 4 8 60 60 SER 1.155 1.849 1.424 4 2 6 61 61 ALA 1.093 1.315 1.141 4 1 5 62 62 GLY 1.114 .000 1.114 4 0 4 63 63 LYS 1.082 1.836 1.547 4 5 9 64 64 VAL .890 1.422 1.148 4 3 7 65 65 LEU .805 1.321 1.093 4 4 8 66 66 GLU .899 1.073 .999 4 5 9 67 67 ASN 2.037 2.543 2.304 4 4 8 68 68 SER 2.212 2.270 2.232 4 2 6 69 69 LYS 1.560 1.574 1.568 4 5 9 70 70 THR 1.136 1.991 1.561 4 3 7 71 71 VAL .716 .381 .596 4 3 7 72 72 LYS 1.657 2.884 2.417 4 5 9 73 73 ASP 1.233 1.809 1.548 4 4 8 74 74 TYR .988 .866 .909 4 8 12 75 75 ARG 1.436 5.333 4.342 4 7 11 76 76 SER 1.436 .682 1.237 4 2 6 77 77 PRO 2.088 2.811 2.424 4 3 7 78 78 VAL 2.592 2.606 2.598 4 3 7 79 79 SER 1.643 3.350 2.354 4 2 6 80 80 ASN 2.020 3.205 2.679 4 4 8 81 81 LEU 1.484 4.594 3.413 4 4 8 82 82 ALA 1.946 2.343 2.031 4 1 5 83 83 GLY 1.217 .000 1.217 4 0 4 84 84 ALA 1.286 1.577 1.349 4 1 5 85 85 VAL .933 1.733 1.336 4 3 7 86 86 THR .770 .709 .744 4 3 7 87 87 THR .843 .732 .797 4 3 7 88 88 MET .802 1.652 1.299 4 4 8 89 89 HIS .731 1.029 .921 4 6 10 90 90 VAL .328 .491 .406 4 3 7 91 91 ILE .679 .607 .644 4 4 8 92 92 ILE 1.303 1.731 1.532 4 4 8 93 93 GLN 1.793 2.541 2.240 4 5 9 94 94 ALA 2.302 2.333 2.309 4 1 5 95 95 PRO 2.637 2.578 2.612 4 3 7 96 96 VAL 2.828 3.424 3.097 4 3 7 97 97 THR 1.978 1.893 1.942 4 3 7 98 98 GLU 3.874 5.872 5.082 4 5 9 99 99 LYS 3.012 6.887 5.512 4 5 9 100 100 GLU 2.974 3.555 3.310 4 5 9 101 101 LYS 6.760 5.420 5.958 3 5 8 ENDMDL Model RMS deviations: 2.1749 3.2535 2.7474 403 374 777 MODEL 14 1 1 GLU 1.485 2.659 2.215 4 5 9 2 2 ALA 1.493 1.709 1.538 4 1 5 3 3 GLU 2.722 5.935 4.781 4 5 9 4 4 VAL 3.281 4.740 3.972 4 3 7 5 5 HIS 2.431 5.656 4.643 4 6 10 6 6 ASN .645 2.356 1.727 4 4 8 7 7 GLN .341 1.619 1.228 4 5 9 8 8 LEU .337 1.463 1.062 4 4 8 9 9 GLU .384 1.021 .803 4 5 9 10 10 ILE .278 .191 .239 4 4 8 11 11 LYS .233 1.338 1.010 4 5 9 12 12 PHE .272 1.043 .848 4 7 11 13 13 ARG .514 1.718 1.405 4 7 11 14 14 LEU 1.002 1.368 1.199 4 4 8 15 15 THR 1.416 1.077 1.282 4 3 7 16 16 ASP 1.907 2.217 2.068 4 4 8 17 17 GLY 1.607 .000 1.607 4 0 4 18 18 SER .822 .899 .848 4 2 6 19 19 ASP .374 2.174 1.560 4 4 8 20 20 ILE .544 .576 .560 4 4 8 21 21 GLY .909 .000 .909 4 0 4 22 22 PRO .839 .991 .907 4 3 7 23 23 LYS .563 .994 .831 4 5 9 24 24 ALA .443 .434 .441 4 1 5 25 25 PHE .367 1.021 .844 4 7 11 26 26 PRO .389 .299 .353 4 3 7 27 27 ASP .595 1.729 1.293 4 4 8 28 28 ALA .655 .639 .652 4 1 5 29 29 THR .615 .820 .710 4 3 7 30 30 THR .571 .604 .585 4 3 7 31 31 VAL .338 .745 .551 4 3 7 32 32 SER .267 1.264 .762 4 2 6 33 33 ALA .421 .712 .493 4 1 5 34 34 LEU .282 .464 .384 4 4 8 35 35 LYS .419 2.738 2.059 4 5 9 36 36 GLU .755 1.356 1.129 4 5 9 37 37 THR .657 .688 .671 4 3 7 38 38 VAL .613 .840 .720 4 3 7 39 39 ILE .499 .435 .468 4 4 8 40 40 SER .715 1.092 .859 4 2 6 41 41 GLU .896 1.777 1.453 4 5 9 42 42 TRP .902 1.985 1.745 4 10 14 43 43 PRO 1.631 1.891 1.747 4 3 7 44 44 ARG 2.975 5.289 4.585 4 7 11 45 45 GLU 3.786 6.357 5.368 4 5 9 46 46 LYS 3.024 4.199 3.723 4 5 9 47 47 GLU 4.082 6.131 5.319 4 5 9 48 48 ASN 2.805 5.096 4.113 4 4 8 49 49 GLY 1.667 .000 1.667 4 0 4 50 50 PRO 2.022 1.938 1.986 4 3 7 51 51 LYS 2.507 4.474 3.730 4 5 9 52 52 THR 1.694 2.208 1.931 4 3 7 53 53 VAL 1.046 1.020 1.035 4 3 7 54 54 LYS 1.944 2.384 2.200 4 5 9 55 55 GLU 1.882 3.140 2.655 4 5 9 56 56 VAL 1.556 1.837 1.682 4 3 7 57 57 LYS 1.069 1.907 1.590 4 5 9 58 58 LEU .589 1.017 .831 4 4 8 59 59 ILE .556 .640 .600 4 4 8 60 60 SER .391 .965 .642 4 2 6 61 61 ALA .303 .314 .305 4 1 5 62 62 GLY .339 .000 .339 4 0 4 63 63 LYS .226 1.487 1.119 4 5 9 64 64 VAL .381 1.139 .799 4 3 7 65 65 LEU .666 1.347 1.063 4 4 8 66 66 GLU .605 1.178 .966 4 5 9 67 67 ASN 1.260 2.010 1.677 4 4 8 68 68 SER 1.327 1.442 1.367 4 2 6 69 69 LYS .846 1.632 1.341 4 5 9 70 70 THR .688 .987 .830 4 3 7 71 71 VAL .522 .465 .498 4 3 7 72 72 LYS .549 .950 .797 4 5 9 73 73 ASP .670 1.226 .988 4 4 8 74 74 TYR .489 1.151 .981 4 8 12 75 75 ARG .518 1.421 1.176 4 7 11 76 76 SER .680 1.145 .863 4 2 6 77 77 PRO 1.288 1.006 1.176 4 3 7 78 78 VAL 1.800 2.696 2.228 4 3 7 79 79 SER 2.771 3.056 2.869 4 2 6 80 80 ASN 2.984 6.209 4.871 4 4 8 81 81 LEU 2.475 5.407 4.205 4 4 8 82 82 ALA 2.117 2.982 2.316 4 1 5 83 83 GLY 1.244 .000 1.244 4 0 4 84 84 ALA .924 2.059 1.237 4 1 5 85 85 VAL 1.076 1.664 1.360 4 3 7 86 86 THR .500 .438 .474 4 3 7 87 87 THR .533 .534 .533 4 3 7 88 88 MET .491 1.161 .891 4 4 8 89 89 HIS .654 .706 .686 4 6 10 90 90 VAL .875 .842 .861 4 3 7 91 91 ILE .980 1.050 1.016 4 4 8 92 92 ILE 1.105 1.402 1.262 4 4 8 93 93 GLN 1.116 1.127 1.122 4 5 9 94 94 ALA 1.332 1.585 1.386 4 1 5 95 95 PRO 1.391 1.498 1.438 4 3 7 96 96 VAL 1.378 2.419 1.895 4 3 7 97 97 THR 1.427 2.316 1.861 4 3 7 98 98 GLU 2.426 5.275 4.251 4 5 9 99 99 LYS 3.439 5.389 4.625 4 5 9 100 100 GLU 4.668 6.210 5.578 4 5 9 101 101 LYS 6.300 5.489 5.806 3 5 8 ENDMDL Model RMS deviations: 1.6136 2.7997 2.2635 403 374 777 MODEL 15 1 1 GLU 10.479 12.719 11.776 4 5 9 2 2 ALA 9.224 9.731 9.327 4 1 5 3 3 GLU 7.937 12.701 10.845 4 5 9 4 4 VAL 4.627 3.453 4.164 4 3 7 5 5 HIS 1.740 4.470 3.633 4 6 10 6 6 ASN 2.297 4.233 3.406 4 4 8 7 7 GLN 1.746 1.707 1.724 4 5 9 8 8 LEU 1.138 1.739 1.470 4 4 8 9 9 GLU .878 1.440 1.223 4 5 9 10 10 ILE .736 .430 .603 4 4 8 11 11 LYS .806 .858 .835 4 5 9 12 12 PHE 1.265 1.383 1.341 4 7 11 13 13 ARG 1.436 1.663 1.584 4 7 11 14 14 LEU 1.498 1.519 1.509 4 4 8 15 15 THR 1.695 1.450 1.594 4 3 7 16 16 ASP 2.230 2.372 2.302 4 4 8 17 17 GLY 2.202 .000 2.202 4 0 4 18 18 SER 1.907 2.140 1.988 4 2 6 19 19 ASP 1.589 1.507 1.549 4 4 8 20 20 ILE 1.429 1.637 1.536 4 4 8 21 21 GLY 1.453 .000 1.453 4 0 4 22 22 PRO 1.325 1.338 1.331 4 3 7 23 23 LYS 1.159 1.313 1.247 4 5 9 24 24 ALA 1.195 1.365 1.231 4 1 5 25 25 PHE .930 1.115 1.052 4 7 11 26 26 PRO 1.085 1.289 1.177 4 3 7 27 27 ASP 1.218 2.074 1.701 4 4 8 28 28 ALA 1.483 1.800 1.552 4 1 5 29 29 THR 1.153 1.060 1.114 4 3 7 30 30 THR .801 1.178 .980 4 3 7 31 31 VAL .540 .960 .750 4 3 7 32 32 SER .317 .845 .552 4 2 6 33 33 ALA .573 .734 .608 4 1 5 34 34 LEU .483 .309 .405 4 4 8 35 35 LYS .702 1.563 1.256 4 5 9 36 36 GLU .947 2.839 2.208 4 5 9 37 37 THR .774 .605 .707 4 3 7 38 38 VAL .996 1.079 1.032 4 3 7 39 39 ILE 1.251 .827 1.060 4 4 8 40 40 SER 1.587 1.490 1.555 4 2 6 41 41 GLU 1.668 2.864 2.407 4 5 9 42 42 TRP 1.543 1.582 1.571 4 10 14 43 43 PRO 1.594 1.801 1.686 4 3 7 44 44 ARG 1.250 2.182 1.897 4 7 11 45 45 GLU 1.251 1.370 1.319 4 5 9 46 46 LYS 1.423 2.481 2.078 4 5 9 47 47 GLU 1.781 2.880 2.453 4 5 9 48 48 ASN 1.700 2.546 2.165 4 4 8 49 49 GLY 1.372 .000 1.372 4 0 4 50 50 PRO 1.447 1.964 1.688 4 3 7 51 51 LYS 1.505 2.683 2.237 4 5 9 52 52 THR 1.103 1.430 1.254 4 3 7 53 53 VAL 1.023 1.625 1.315 4 3 7 54 54 LYS 1.608 1.640 1.625 4 5 9 55 55 GLU 1.456 2.184 1.896 4 5 9 56 56 VAL 1.219 1.870 1.532 4 3 7 57 57 LYS .431 .992 .794 4 5 9 58 58 LEU .304 .366 .337 4 4 8 59 59 ILE .770 1.390 1.124 4 4 8 60 60 SER 1.160 1.825 1.417 4 2 6 61 61 ALA 1.478 1.527 1.488 4 1 5 62 62 GLY 1.545 .000 1.545 4 0 4 63 63 LYS 1.208 2.920 2.320 4 5 9 64 64 VAL 1.044 1.497 1.259 4 3 7 65 65 LEU .672 1.142 .937 4 4 8 66 66 GLU .629 1.021 .869 4 5 9 67 67 ASN .834 .879 .857 4 4 8 68 68 SER 1.179 1.403 1.258 4 2 6 69 69 LYS 1.056 1.356 1.232 4 5 9 70 70 THR 1.083 1.071 1.078 4 3 7 71 71 VAL 1.110 1.107 1.109 4 3 7 72 72 LYS 1.200 1.308 1.261 4 5 9 73 73 ASP 1.140 1.694 1.444 4 4 8 74 74 TYR 1.178 1.168 1.171 4 8 12 75 75 ARG 1.448 2.618 2.264 4 7 11 76 76 SER 1.518 2.504 1.904 4 2 6 77 77 PRO 1.542 1.503 1.526 4 3 7 78 78 VAL 1.002 2.201 1.628 4 3 7 79 79 SER 1.724 3.025 2.243 4 2 6 80 80 ASN 3.869 6.104 5.110 4 4 8 81 81 LEU 3.903 5.746 4.912 4 4 8 82 82 ALA 3.851 4.418 3.971 4 1 5 83 83 GLY 1.979 .000 1.979 4 0 4 84 84 ALA 1.231 1.304 1.246 4 1 5 85 85 VAL .927 1.344 1.125 4 3 7 86 86 THR .283 .726 .521 4 3 7 87 87 THR .572 .632 .598 4 3 7 88 88 MET .879 1.866 1.459 4 4 8 89 89 HIS 1.021 1.367 1.240 4 6 10 90 90 VAL 1.259 1.147 1.212 4 3 7 91 91 ILE 1.156 1.301 1.231 4 4 8 92 92 ILE 1.487 2.155 1.851 4 4 8 93 93 GLN 1.212 .950 1.074 4 5 9 94 94 ALA 1.213 1.885 1.374 4 1 5 95 95 PRO 1.245 2.319 1.786 4 3 7 96 96 VAL .626 2.358 1.615 4 3 7 97 97 THR 1.272 3.400 2.425 4 3 7 98 98 GLU 3.662 6.252 5.261 4 5 9 99 99 LYS 4.137 5.121 4.709 4 5 9 100 100 GLU 6.850 8.531 7.829 4 5 9 101 101 LYS 8.055 7.792 7.892 3 5 8 ENDMDL Model RMS deviations: 2.4376 3.3521 2.9138 403 374 777 MODEL 16 1 1 GLU 2.596 4.522 3.789 4 5 9 2 2 ALA 2.363 3.215 2.556 4 1 5 3 3 GLU 2.196 5.326 4.231 4 5 9 4 4 VAL 1.720 2.793 2.243 4 3 7 5 5 HIS 2.550 5.526 4.574 4 6 10 6 6 ASN .871 2.358 1.778 4 4 8 7 7 GLN .473 2.578 1.947 4 5 9 8 8 LEU .331 1.752 1.261 4 4 8 9 9 GLU .215 .639 .497 4 5 9 10 10 ILE .208 .250 .230 4 4 8 11 11 LYS .341 .806 .642 4 5 9 12 12 PHE .590 .864 .776 4 7 11 13 13 ARG 1.012 1.322 1.218 4 7 11 14 14 LEU 1.336 1.034 1.195 4 4 8 15 15 THR 1.981 2.209 2.082 4 3 7 16 16 ASP 1.829 2.352 2.107 4 4 8 17 17 GLY 1.611 .000 1.611 4 0 4 18 18 SER .977 .583 .866 4 2 6 19 19 ASP .749 1.108 .945 4 4 8 20 20 ILE .569 .902 .754 4 4 8 21 21 GLY .500 .000 .500 4 0 4 22 22 PRO .381 .367 .375 4 3 7 23 23 LYS .288 1.197 .913 4 5 9 24 24 ALA .352 .391 .360 4 1 5 25 25 PHE .391 .858 .724 4 7 11 26 26 PRO .368 .516 .438 4 3 7 27 27 ASP .314 2.131 1.523 4 4 8 28 28 ALA .425 .448 .430 4 1 5 29 29 THR .443 .754 .597 4 3 7 30 30 THR .536 .585 .557 4 3 7 31 31 VAL .614 .858 .729 4 3 7 32 32 SER .198 .753 .463 4 2 6 33 33 ALA .376 .502 .405 4 1 5 34 34 LEU .332 .507 .428 4 4 8 35 35 LYS .163 2.883 2.151 4 5 9 36 36 GLU .330 1.168 .898 4 5 9 37 37 THR .450 .531 .486 4 3 7 38 38 VAL .312 .858 .609 4 3 7 39 39 ILE .257 .632 .483 4 4 8 40 40 SER .600 2.146 1.333 4 2 6 41 41 GLU .507 .983 .807 4 5 9 42 42 TRP .804 1.536 1.368 4 10 14 43 43 PRO 1.283 .641 1.057 4 3 7 44 44 ARG 2.841 6.991 5.834 4 7 11 45 45 GLU 2.568 3.443 3.085 4 5 9 46 46 LYS 2.394 1.179 1.822 4 5 9 47 47 GLU 4.146 2.994 3.552 4 5 9 48 48 ASN 7.408 10.852 9.291 4 4 8 49 49 GLY 4.948 .000 4.948 4 0 4 50 50 PRO 2.479 2.867 2.652 4 3 7 51 51 LYS 3.514 8.032 6.429 4 5 9 52 52 THR 1.698 .755 1.375 4 3 7 53 53 VAL 1.648 1.290 1.505 4 3 7 54 54 LYS 2.814 3.443 3.179 4 5 9 55 55 GLU 3.077 6.077 4.972 4 5 9 56 56 VAL 2.580 2.617 2.596 4 3 7 57 57 LYS 1.794 1.979 1.899 4 5 9 58 58 LEU 1.128 1.107 1.117 4 4 8 59 59 ILE .751 .879 .817 4 4 8 60 60 SER .569 1.183 .826 4 2 6 61 61 ALA .683 1.020 .762 4 1 5 62 62 GLY .537 .000 .537 4 0 4 63 63 LYS .437 2.641 1.990 4 5 9 64 64 VAL .882 1.842 1.378 4 3 7 65 65 LEU 1.204 1.208 1.206 4 4 8 66 66 GLU 1.284 1.905 1.658 4 5 9 67 67 ASN 1.524 1.886 1.714 4 4 8 68 68 SER 1.510 1.970 1.678 4 2 6 69 69 LYS 1.145 1.921 1.623 4 5 9 70 70 THR .533 .649 .586 4 3 7 71 71 VAL .325 .666 .500 4 3 7 72 72 LYS .449 1.305 1.018 4 5 9 73 73 ASP .484 1.515 1.125 4 4 8 74 74 TYR .244 1.327 1.093 4 8 12 75 75 ARG .431 3.741 2.995 4 7 11 76 76 SER 1.956 2.199 2.040 4 2 6 77 77 PRO 2.845 1.996 2.516 4 3 7 78 78 VAL 4.693 6.489 5.535 4 3 7 79 79 SER 3.174 5.093 3.920 4 2 6 80 80 ASN 3.194 4.117 3.685 4 4 8 81 81 LEU 2.107 2.193 2.151 4 4 8 82 82 ALA 1.768 2.791 2.015 4 1 5 83 83 GLY 1.281 .000 1.281 4 0 4 84 84 ALA 1.469 2.304 1.669 4 1 5 85 85 VAL 1.004 1.077 1.036 4 3 7 86 86 THR .643 .727 .680 4 3 7 87 87 THR .826 .822 .824 4 3 7 88 88 MET .822 1.256 1.061 4 4 8 89 89 HIS 1.010 1.106 1.069 4 6 10 90 90 VAL 1.151 1.258 1.198 4 3 7 91 91 ILE 1.347 1.295 1.321 4 4 8 92 92 ILE 1.369 2.646 2.106 4 4 8 93 93 GLN 1.322 1.707 1.548 4 5 9 94 94 ALA 1.088 .431 .992 4 1 5 95 95 PRO 1.849 2.152 1.985 4 3 7 96 96 VAL 2.789 3.914 3.318 4 3 7 97 97 THR 2.186 1.214 1.834 4 3 7 98 98 GLU 3.300 5.395 4.584 4 5 9 99 99 LYS 5.129 8.535 7.223 4 5 9 100 100 GLU 6.830 10.411 8.997 4 5 9 101 101 LYS 6.803 5.270 5.892 3 5 8 ENDMDL Model RMS deviations: 2.0960 3.3425 2.7670 403 374 777 MODEL 17 1 1 GLU 6.045 6.874 6.519 4 5 9 2 2 ALA 5.685 7.866 6.183 4 1 5 3 3 GLU 4.619 3.334 3.957 4 5 9 4 4 VAL 3.897 5.410 4.607 4 3 7 5 5 HIS 2.649 6.617 5.392 4 6 10 6 6 ASN 1.468 3.522 2.698 4 4 8 7 7 GLN 1.315 1.747 1.569 4 5 9 8 8 LEU 1.100 1.965 1.593 4 4 8 9 9 GLU 1.173 1.721 1.502 4 5 9 10 10 ILE .958 .766 .867 4 4 8 11 11 LYS .814 1.798 1.446 4 5 9 12 12 PHE .712 1.010 .913 4 7 11 13 13 ARG .661 2.782 2.254 4 7 11 14 14 LEU .676 .411 .560 4 4 8 15 15 THR .960 1.759 1.361 4 3 7 16 16 ASP 1.162 1.484 1.333 4 4 8 17 17 GLY 1.241 .000 1.241 4 0 4 18 18 SER .942 .776 .890 4 2 6 19 19 ASP 1.033 1.637 1.368 4 4 8 20 20 ILE 1.134 1.381 1.263 4 4 8 21 21 GLY 1.541 .000 1.541 4 0 4 22 22 PRO 1.576 1.673 1.618 4 3 7 23 23 LYS 1.377 1.686 1.556 4 5 9 24 24 ALA 1.315 1.540 1.363 4 1 5 25 25 PHE .934 1.220 1.124 4 7 11 26 26 PRO .852 .909 .877 4 3 7 27 27 ASP .782 1.783 1.377 4 4 8 28 28 ALA .864 .846 .860 4 1 5 29 29 THR .909 .920 .914 4 3 7 30 30 THR .946 .944 .945 4 3 7 31 31 VAL .949 .965 .956 4 3 7 32 32 SER .939 1.495 1.154 4 2 6 33 33 ALA .765 .601 .735 4 1 5 34 34 LEU .826 .912 .870 4 4 8 35 35 LYS .969 2.236 1.787 4 5 9 36 36 GLU 1.052 1.625 1.400 4 5 9 37 37 THR .999 .941 .975 4 3 7 38 38 VAL 1.138 .967 1.068 4 3 7 39 39 ILE 1.395 1.596 1.499 4 4 8 40 40 SER 1.705 1.995 1.807 4 2 6 41 41 GLU 1.554 1.619 1.590 4 5 9 42 42 TRP 1.501 1.067 1.207 4 10 14 43 43 PRO 1.937 1.845 1.898 4 3 7 44 44 ARG 2.575 3.875 3.459 4 7 11 45 45 GLU 3.072 2.944 3.001 4 5 9 46 46 LYS 3.248 1.792 2.544 4 5 9 47 47 GLU 2.756 6.702 5.323 4 5 9 48 48 ASN 2.193 2.938 2.592 4 4 8 49 49 GLY 1.249 .000 1.249 4 0 4 50 50 PRO .572 .701 .631 4 3 7 51 51 LYS .936 1.870 1.527 4 5 9 52 52 THR 1.046 1.609 1.317 4 3 7 53 53 VAL 1.602 2.185 1.874 4 3 7 54 54 LYS 2.040 1.606 1.812 4 5 9 55 55 GLU 1.507 1.696 1.615 4 5 9 56 56 VAL .956 1.481 1.209 4 3 7 57 57 LYS .656 1.802 1.413 4 5 9 58 58 LEU .555 .983 .798 4 4 8 59 59 ILE .606 1.023 .841 4 4 8 60 60 SER .868 1.019 .921 4 2 6 61 61 ALA 1.369 1.461 1.388 4 1 5 62 62 GLY 1.179 .000 1.179 4 0 4 63 63 LYS .806 1.432 1.195 4 5 9 64 64 VAL .742 1.340 1.041 4 3 7 65 65 LEU .518 1.371 1.036 4 4 8 66 66 GLU .606 1.718 1.343 4 5 9 67 67 ASN .459 .903 .716 4 4 8 68 68 SER .658 .909 .751 4 2 6 69 69 LYS .689 1.094 .936 4 5 9 70 70 THR .927 1.208 1.057 4 3 7 71 71 VAL .947 .951 .949 4 3 7 72 72 LYS .897 2.089 1.668 4 5 9 73 73 ASP 1.088 1.503 1.312 4 4 8 74 74 TYR 1.190 3.838 3.208 4 8 12 75 75 ARG .940 1.528 1.344 4 7 11 76 76 SER 1.850 2.781 2.205 4 2 6 77 77 PRO 2.986 2.167 2.666 4 3 7 78 78 VAL 3.755 4.789 4.229 4 3 7 79 79 SER 2.854 4.542 3.508 4 2 6 80 80 ASN 2.822 2.876 2.849 4 4 8 81 81 LEU 1.771 3.202 2.587 4 4 8 82 82 ALA 1.682 3.128 2.054 4 1 5 83 83 GLY 1.622 .000 1.622 4 0 4 84 84 ALA 1.523 1.593 1.537 4 1 5 85 85 VAL 1.509 2.031 1.752 4 3 7 86 86 THR 1.041 .887 .978 4 3 7 87 87 THR .846 1.148 .987 4 3 7 88 88 MET .545 1.201 .933 4 4 8 89 89 HIS .600 1.339 1.105 4 6 10 90 90 VAL .586 .699 .637 4 3 7 91 91 ILE .582 .555 .569 4 4 8 92 92 ILE .935 1.188 1.069 4 4 8 93 93 GLN 1.072 .819 .940 4 5 9 94 94 ALA 1.248 1.487 1.299 4 1 5 95 95 PRO 1.520 2.245 1.865 4 3 7 96 96 VAL 1.153 1.283 1.210 4 3 7 97 97 THR 2.348 2.548 2.436 4 3 7 98 98 GLU 3.119 5.480 4.583 4 5 9 99 99 LYS 4.458 3.504 3.956 4 5 9 100 100 GLU 5.164 8.131 6.970 4 5 9 101 101 LYS 4.312 5.787 5.283 3 5 8 ENDMDL Model RMS deviations: 1.9201 2.7623 2.3633 403 374 777 MODEL 18 1 1 GLU 3.261 3.226 3.242 4 5 9 2 2 ALA 4.262 5.059 4.433 4 1 5 3 3 GLU 3.456 4.852 4.288 4 5 9 4 4 VAL 2.440 2.619 2.519 4 3 7 5 5 HIS 1.853 5.619 4.507 4 6 10 6 6 ASN 1.554 4.129 3.120 4 4 8 7 7 GLN 1.294 1.768 1.575 4 5 9 8 8 LEU .883 1.707 1.359 4 4 8 9 9 GLU .759 1.210 1.034 4 5 9 10 10 ILE .417 .375 .397 4 4 8 11 11 LYS .433 1.066 .845 4 5 9 12 12 PHE .545 .950 .826 4 7 11 13 13 ARG .684 1.555 1.307 4 7 11 14 14 LEU .783 .710 .747 4 4 8 15 15 THR .909 .763 .850 4 3 7 16 16 ASP 1.304 1.341 1.323 4 4 8 17 17 GLY 1.348 .000 1.348 4 0 4 18 18 SER 1.118 1.251 1.164 4 2 6 19 19 ASP .747 1.069 .922 4 4 8 20 20 ILE .360 .835 .643 4 4 8 21 21 GLY .279 .000 .279 4 0 4 22 22 PRO .521 .566 .541 4 3 7 23 23 LYS .604 1.697 1.328 4 5 9 24 24 ALA .765 .950 .806 4 1 5 25 25 PHE .685 1.047 .932 4 7 11 26 26 PRO .759 .824 .787 4 3 7 27 27 ASP .845 1.051 .954 4 4 8 28 28 ALA .793 .913 .818 4 1 5 29 29 THR .688 .565 .638 4 3 7 30 30 THR .651 .794 .716 4 3 7 31 31 VAL .859 1.125 .982 4 3 7 32 32 SER .959 1.071 .998 4 2 6 33 33 ALA .883 .893 .885 4 1 5 34 34 LEU .774 .936 .859 4 4 8 35 35 LYS 1.085 1.895 1.587 4 5 9 36 36 GLU 1.268 2.122 1.793 4 5 9 37 37 THR 1.010 1.136 1.066 4 3 7 38 38 VAL .703 .925 .806 4 3 7 39 39 ILE .752 1.387 1.116 4 4 8 40 40 SER .738 .634 .705 4 2 6 41 41 GLU .527 .926 .775 4 5 9 42 42 TRP .490 .576 .552 4 10 14 43 43 PRO .271 .567 .424 4 3 7 44 44 ARG .601 1.335 1.125 4 7 11 45 45 GLU 1.013 1.268 1.162 4 5 9 46 46 LYS 1.221 1.921 1.647 4 5 9 47 47 GLU 1.624 3.913 3.111 4 5 9 48 48 ASN 1.264 2.446 1.947 4 4 8 49 49 GLY 1.168 .000 1.168 4 0 4 50 50 PRO .860 1.243 1.042 4 3 7 51 51 LYS .494 1.795 1.378 4 5 9 52 52 THR .696 1.445 1.082 4 3 7 53 53 VAL .840 1.612 1.232 4 3 7 54 54 LYS 1.638 2.442 2.122 4 5 9 55 55 GLU 1.305 1.687 1.529 4 5 9 56 56 VAL 1.144 1.711 1.415 4 3 7 57 57 LYS .519 1.410 1.107 4 5 9 58 58 LEU .251 .620 .473 4 4 8 59 59 ILE .487 .416 .453 4 4 8 60 60 SER .751 1.593 1.106 4 2 6 61 61 ALA .777 .961 .817 4 1 5 62 62 GLY .572 .000 .572 4 0 4 63 63 LYS .532 1.687 1.307 4 5 9 64 64 VAL .476 1.157 .839 4 3 7 65 65 LEU .464 .743 .620 4 4 8 66 66 GLU .265 1.074 .820 4 5 9 67 67 ASN .421 1.244 .929 4 4 8 68 68 SER .314 .884 .571 4 2 6 69 69 LYS .221 .950 .723 4 5 9 70 70 THR .243 .561 .410 4 3 7 71 71 VAL .408 .579 .489 4 3 7 72 72 LYS .337 1.762 1.332 4 5 9 73 73 ASP .302 .840 .631 4 4 8 74 74 TYR .500 1.229 1.044 4 8 12 75 75 ARG .905 1.916 1.623 4 7 11 76 76 SER .897 2.930 1.844 4 2 6 77 77 PRO 1.439 2.250 1.831 4 3 7 78 78 VAL 1.840 2.882 2.344 4 3 7 79 79 SER 2.222 3.796 2.845 4 2 6 80 80 ASN 2.081 2.475 2.286 4 4 8 81 81 LEU 1.705 3.283 2.616 4 4 8 82 82 ALA 1.755 3.740 2.293 4 1 5 83 83 GLY .997 .000 .997 4 0 4 84 84 ALA .553 1.140 .711 4 1 5 85 85 VAL .530 1.427 1.016 4 3 7 86 86 THR .472 .501 .485 4 3 7 87 87 THR .441 .412 .428 4 3 7 88 88 MET .477 1.526 1.131 4 4 8 89 89 HIS .613 1.516 1.237 4 6 10 90 90 VAL .728 .631 .688 4 3 7 91 91 ILE .859 .725 .795 4 4 8 92 92 ILE 1.418 1.681 1.555 4 4 8 93 93 GLN 1.438 1.741 1.613 4 5 9 94 94 ALA 1.362 1.327 1.355 4 1 5 95 95 PRO 1.189 1.218 1.202 4 3 7 96 96 VAL .919 1.536 1.222 4 3 7 97 97 THR 1.513 2.420 1.954 4 3 7 98 98 GLU 2.183 3.711 3.126 4 5 9 99 99 LYS 4.010 6.873 5.779 4 5 9 100 100 GLU 5.543 5.474 5.505 4 5 9 101 101 LYS 5.571 7.802 7.049 3 5 8 ENDMDL Model RMS deviations: 1.4401 2.3291 1.9201 403 374 777 MODEL 19 1 1 GLU 6.718 10.189 8.817 4 5 9 2 2 ALA 4.743 4.358 4.668 4 1 5 3 3 GLU 3.780 5.529 4.831 4 5 9 4 4 VAL 1.882 4.119 3.049 4 3 7 5 5 HIS 1.703 4.896 3.942 4 6 10 6 6 ASN .806 3.339 2.429 4 4 8 7 7 GLN .690 2.053 1.598 4 5 9 8 8 LEU .276 1.389 1.001 4 4 8 9 9 GLU .253 .787 .611 4 5 9 10 10 ILE .138 .364 .275 4 4 8 11 11 LYS .171 .869 .657 4 5 9 12 12 PHE .346 .818 .685 4 7 11 13 13 ARG .742 1.650 1.390 4 7 11 14 14 LEU 1.343 1.243 1.294 4 4 8 15 15 THR 1.850 2.391 2.099 4 3 7 16 16 ASP 1.562 1.695 1.630 4 4 8 17 17 GLY 1.162 .000 1.162 4 0 4 18 18 SER .591 .917 .716 4 2 6 19 19 ASP .490 3.440 2.457 4 4 8 20 20 ILE .271 .545 .431 4 4 8 21 21 GLY .331 .000 .331 4 0 4 22 22 PRO .344 .388 .364 4 3 7 23 23 LYS .272 1.859 1.397 4 5 9 24 24 ALA .291 .360 .306 4 1 5 25 25 PHE .201 1.014 .818 4 7 11 26 26 PRO .220 .439 .332 4 3 7 27 27 ASP .188 1.893 1.345 4 4 8 28 28 ALA .325 .320 .324 4 1 5 29 29 THR .417 .753 .585 4 3 7 30 30 THR .543 .612 .573 4 3 7 31 31 VAL .732 .838 .779 4 3 7 32 32 SER .725 1.076 .858 4 2 6 33 33 ALA .743 .755 .746 4 1 5 34 34 LEU .656 .817 .741 4 4 8 35 35 LYS .614 .731 .681 4 5 9 36 36 GLU .539 1.176 .947 4 5 9 37 37 THR .484 .445 .467 4 3 7 38 38 VAL .482 .988 .742 4 3 7 39 39 ILE .750 .747 .748 4 4 8 40 40 SER 1.318 1.358 1.331 4 2 6 41 41 GLU 1.064 2.543 2.024 4 5 9 42 42 TRP 1.027 .955 .976 4 10 14 43 43 PRO 1.153 1.106 1.133 4 3 7 44 44 ARG 1.387 3.452 2.878 4 7 11 45 45 GLU 1.537 2.341 2.023 4 5 9 46 46 LYS 1.305 3.925 3.052 4 5 9 47 47 GLU 1.345 4.107 3.190 4 5 9 48 48 ASN 1.877 3.513 2.816 4 4 8 49 49 GLY 1.127 .000 1.127 4 0 4 50 50 PRO 1.109 1.596 1.339 4 3 7 51 51 LYS .877 2.550 1.989 4 5 9 52 52 THR .834 .814 .826 4 3 7 53 53 VAL .997 .996 .997 4 3 7 54 54 LYS 1.426 1.715 1.593 4 5 9 55 55 GLU 1.440 2.169 1.880 4 5 9 56 56 VAL 1.053 1.429 1.228 4 3 7 57 57 LYS .535 .840 .721 4 5 9 58 58 LEU .517 .654 .590 4 4 8 59 59 ILE .222 .493 .382 4 4 8 60 60 SER .426 1.064 .706 4 2 6 61 61 ALA .869 .982 .893 4 1 5 62 62 GLY .856 .000 .856 4 0 4 63 63 LYS .582 2.600 1.976 4 5 9 64 64 VAL .508 1.201 .875 4 3 7 65 65 LEU .501 .897 .726 4 4 8 66 66 GLU .549 1.233 .989 4 5 9 67 67 ASN .938 1.321 1.145 4 4 8 68 68 SER .722 .572 .676 4 2 6 69 69 LYS .859 1.909 1.534 4 5 9 70 70 THR .846 .912 .875 4 3 7 71 71 VAL .483 .396 .448 4 3 7 72 72 LYS .388 1.010 .796 4 5 9 73 73 ASP .873 1.217 1.059 4 4 8 74 74 TYR .960 1.368 1.247 4 8 12 75 75 ARG .958 3.283 2.682 4 7 11 76 76 SER 1.488 3.624 2.419 4 2 6 77 77 PRO 1.653 2.327 1.970 4 3 7 78 78 VAL 3.570 5.138 4.312 4 3 7 79 79 SER 2.715 4.811 3.554 4 2 6 80 80 ASN 2.739 4.157 3.520 4 4 8 81 81 LEU 1.757 2.555 2.193 4 4 8 82 82 ALA 1.257 2.965 1.738 4 1 5 83 83 GLY .673 .000 .673 4 0 4 84 84 ALA .348 .477 .377 4 1 5 85 85 VAL .455 1.327 .934 4 3 7 86 86 THR .341 .452 .392 4 3 7 87 87 THR .419 .722 .569 4 3 7 88 88 MET .286 .833 .623 4 4 8 89 89 HIS .343 1.102 .880 4 6 10 90 90 VAL .526 1.986 1.360 4 3 7 91 91 ILE .471 1.208 .917 4 4 8 92 92 ILE .446 1.138 .864 4 4 8 93 93 GLN .452 .994 .800 4 5 9 94 94 ALA .473 .309 .445 4 1 5 95 95 PRO .619 .621 .620 4 3 7 96 96 VAL 1.110 1.449 1.266 4 3 7 97 97 THR .907 2.365 1.694 4 3 7 98 98 GLU 1.741 3.173 2.635 4 5 9 99 99 LYS 3.767 6.138 5.219 4 5 9 100 100 GLU 4.776 8.882 7.347 4 5 9 101 101 LYS 3.870 4.957 4.580 3 5 8 ENDMDL Model RMS deviations: 1.5246 2.7786 2.2185 403 374 777 MODEL 20 1 1 GLU 5.078 7.004 6.222 4 5 9 2 2 ALA 2.407 2.305 2.387 4 1 5 3 3 GLU .929 3.061 2.364 4 5 9 4 4 VAL 1.864 2.975 2.404 4 3 7 5 5 HIS 1.107 4.652 3.671 4 6 10 6 6 ASN 1.199 3.010 2.291 4 4 8 7 7 GLN 1.433 2.783 2.284 4 5 9 8 8 LEU 1.103 1.768 1.474 4 4 8 9 9 GLU .879 1.373 1.179 4 5 9 10 10 ILE .608 .630 .619 4 4 8 11 11 LYS .507 1.431 1.119 4 5 9 12 12 PHE .513 1.271 1.060 4 7 11 13 13 ARG .553 1.889 1.543 4 7 11 14 14 LEU .610 .650 .630 4 4 8 15 15 THR .741 1.043 .883 4 3 7 16 16 ASP .989 1.530 1.288 4 4 8 17 17 GLY 1.128 .000 1.128 4 0 4 18 18 SER .844 1.097 .936 4 2 6 19 19 ASP .812 1.245 1.051 4 4 8 20 20 ILE .487 .652 .576 4 4 8 21 21 GLY .282 .000 .282 4 0 4 22 22 PRO .411 .487 .445 4 3 7 23 23 LYS .600 1.427 1.137 4 5 9 24 24 ALA .857 .994 .886 4 1 5 25 25 PHE .986 1.154 1.096 4 7 11 26 26 PRO 1.086 1.195 1.134 4 3 7 27 27 ASP 1.094 2.620 2.008 4 4 8 28 28 ALA 1.107 1.340 1.157 4 1 5 29 29 THR .832 .815 .825 4 3 7 30 30 THR .701 1.517 1.125 4 3 7 31 31 VAL .701 .764 .728 4 3 7 32 32 SER .708 .732 .716 4 2 6 33 33 ALA .505 .616 .529 4 1 5 34 34 LEU .310 .428 .374 4 4 8 35 35 LYS .718 2.025 1.583 4 5 9 36 36 GLU .742 1.217 1.033 4 5 9 37 37 THR .587 .421 .523 4 3 7 38 38 VAL .577 .977 .774 4 3 7 39 39 ILE .899 1.177 1.047 4 4 8 40 40 SER 1.034 1.173 1.082 4 2 6 41 41 GLU .856 1.206 1.065 4 5 9 42 42 TRP .822 .610 .678 4 10 14 43 43 PRO .938 .835 .895 4 3 7 44 44 ARG 1.313 2.399 2.071 4 7 11 45 45 GLU 1.577 2.558 2.177 4 5 9 46 46 LYS 1.418 1.038 1.222 4 5 9 47 47 GLU 2.255 3.603 3.078 4 5 9 48 48 ASN 1.842 2.097 1.974 4 4 8 49 49 GLY .993 .000 .993 4 0 4 50 50 PRO .415 .605 .505 4 3 7 51 51 LYS .888 2.886 2.231 4 5 9 52 52 THR .810 1.063 .927 4 3 7 53 53 VAL 1.415 1.651 1.520 4 3 7 54 54 LYS 1.782 2.045 1.932 4 5 9 55 55 GLU 1.508 1.447 1.475 4 5 9 56 56 VAL 1.288 1.712 1.485 4 3 7 57 57 LYS .853 .953 .910 4 5 9 58 58 LEU .792 .772 .782 4 4 8 59 59 ILE .769 .634 .705 4 4 8 60 60 SER .941 1.530 1.171 4 2 6 61 61 ALA .978 1.168 1.019 4 1 5 62 62 GLY .683 .000 .683 4 0 4 63 63 LYS .579 .767 .690 4 5 9 64 64 VAL .483 .908 .697 4 3 7 65 65 LEU .541 1.272 .977 4 4 8 66 66 GLU .545 1.151 .932 4 5 9 67 67 ASN .818 1.284 1.076 4 4 8 68 68 SER .688 1.484 1.024 4 2 6 69 69 LYS .464 1.956 1.490 4 5 9 70 70 THR .394 .928 .677 4 3 7 71 71 VAL .772 1.024 .889 4 3 7 72 72 LYS .792 2.172 1.703 4 5 9 73 73 ASP .643 1.969 1.465 4 4 8 74 74 TYR 1.037 1.312 1.227 4 8 12 75 75 ARG 1.065 1.965 1.694 4 7 11 76 76 SER 2.024 2.650 2.252 4 2 6 77 77 PRO 2.961 3.252 3.089 4 3 7 78 78 VAL 4.329 5.807 5.016 4 3 7 79 79 SER 3.962 4.883 4.291 4 2 6 80 80 ASN 3.388 3.858 3.631 4 4 8 81 81 LEU 4.025 8.144 6.424 4 4 8 82 82 ALA 2.280 .518 2.053 4 1 5 83 83 GLY 1.069 .000 1.069 4 0 4 84 84 ALA .668 .710 .677 4 1 5 85 85 VAL .472 .628 .544 4 3 7 86 86 THR .623 .826 .717 4 3 7 87 87 THR .798 .755 .780 4 3 7 88 88 MET .793 1.653 1.296 4 4 8 89 89 HIS .756 1.412 1.194 4 6 10 90 90 VAL .755 .764 .759 4 3 7 91 91 ILE .755 .968 .868 4 4 8 92 92 ILE .910 1.226 1.080 4 4 8 93 93 GLN .785 1.334 1.124 4 5 9 94 94 ALA .730 .989 .789 4 1 5 95 95 PRO .880 1.229 1.044 4 3 7 96 96 VAL 1.159 .980 1.086 4 3 7 97 97 THR 2.295 5.007 3.709 4 3 7 98 98 GLU 2.169 5.298 4.206 4 5 9 99 99 LYS 2.394 4.231 3.535 4 5 9 100 100 GLU 3.340 6.596 5.397 4 5 9 101 101 LYS 3.499 2.776 3.067 3 5 8 ENDMDL Model RMS deviations: 1.4965 2.4723 2.0257 403 374 777 ALL MODELS 1 1 GLU 6.559 8.047 7.423 80 100 180 2 2 ALA 5.624 6.224 5.749 80 20 100 3 3 GLU 4.948 6.870 6.091 80 100 180 4 4 VAL 3.494 4.270 3.846 80 60 140 5 5 HIS 2.245 5.433 4.441 80 120 200 6 6 ASN 1.224 3.238 2.448 80 80 160 7 7 GLN 1.060 1.756 1.487 80 100 180 8 8 LEU .834 1.848 1.434 80 80 160 9 9 GLU .786 1.246 1.066 80 100 180 10 10 ILE .678 .619 .649 80 80 160 11 11 LYS .711 1.320 1.092 80 100 180 12 12 PHE .861 1.221 1.104 80 140 220 13 13 ARG .963 1.975 1.679 80 140 220 14 14 LEU 1.138 1.356 1.252 80 80 160 15 15 THR 1.370 1.644 1.493 80 60 140 16 16 ASP 1.568 1.837 1.708 80 80 160 17 17 GLY 1.537 .000 1.537 80 0 80 18 18 SER 1.290 1.457 1.348 80 40 120 19 19 ASP 1.124 1.703 1.443 80 80 160 20 20 ILE .962 1.118 1.043 80 80 160 21 21 GLY 1.014 .000 1.014 80 0 80 22 22 PRO .987 1.050 1.015 80 60 140 23 23 LYS .873 1.580 1.313 80 100 180 24 24 ALA .886 1.011 .912 80 20 100 25 25 PHE .765 1.110 .998 80 140 220 26 26 PRO .785 .851 .814 80 60 140 27 27 ASP .841 2.035 1.557 80 80 160 28 28 ALA .911 1.008 .932 80 20 100 29 29 THR .792 .862 .822 80 60 140 30 30 THR .769 1.146 .949 80 60 140 31 31 VAL .775 .918 .839 80 60 140 32 32 SER .794 1.208 .952 80 40 120 33 33 ALA .738 .783 .748 80 20 100 34 34 LEU .709 .798 .755 80 80 160 35 35 LYS .873 2.206 1.744 80 100 180 36 36 GLU .970 1.544 1.320 80 100 180 37 37 THR .952 .976 .963 80 60 140 38 38 VAL .937 1.167 1.042 80 60 140 39 39 ILE 1.028 1.153 1.092 80 80 160 40 40 SER 1.224 1.449 1.303 80 40 120 41 41 GLU 1.145 1.922 1.623 80 100 180 42 42 TRP 1.087 1.339 1.272 80 200 280 43 43 PRO 1.287 1.384 1.329 80 60 140 44 44 ARG 1.948 3.558 3.072 80 140 220 45 45 GLU 2.229 3.254 2.844 80 100 180 46 46 LYS 1.912 2.973 2.556 80 100 180 47 47 GLU 2.438 4.429 3.680 80 100 180 48 48 ASN 2.917 4.478 3.779 80 80 160 49 49 GLY 2.207 .000 2.207 80 0 80 50 50 PRO 1.682 1.875 1.767 80 60 140 51 51 LYS 1.956 4.422 3.544 80 100 180 52 52 THR 1.313 1.658 1.471 80 60 140 53 53 VAL 1.282 1.593 1.423 80 60 140 54 54 LYS 1.750 2.583 2.251 80 100 180 55 55 GLU 1.580 2.523 2.155 80 100 180 56 56 VAL 1.228 1.618 1.408 80 60 140 57 57 LYS .827 1.633 1.336 80 100 180 58 58 LEU .643 .797 .724 80 80 160 59 59 ILE .739 .971 .863 80 80 160 60 60 SER .972 1.399 1.132 80 40 120 61 61 ALA 1.269 1.388 1.294 80 20 100 62 62 GLY 1.211 .000 1.211 80 0 80 63 63 LYS .945 2.150 1.722 80 100 180 64 64 VAL .844 1.383 1.107 80 60 140 65 65 LEU .775 1.193 1.006 80 80 160 66 66 GLU .942 1.752 1.449 80 100 180 67 67 ASN 1.185 1.752 1.496 80 80 160 68 68 SER 1.215 1.545 1.334 80 40 120 69 69 LYS .967 1.943 1.585 80 100 180 70 70 THR .772 1.107 .930 80 60 140 71 71 VAL .650 .697 .670 80 60 140 72 72 LYS .782 1.584 1.291 80 100 180 73 73 ASP .844 1.558 1.253 80 80 160 74 74 TYR .808 1.691 1.457 80 160 240 75 75 ARG .841 2.556 2.101 80 140 220 76 76 SER 1.394 2.015 1.628 80 40 120 77 77 PRO 2.136 2.077 2.111 80 60 140 78 78 VAL 3.175 4.325 3.711 80 60 140 79 79 SER 2.873 4.428 3.469 80 40 120 80 80 ASN 3.028 4.737 3.976 80 80 160 81 81 LEU 2.497 4.294 3.512 80 80 160 82 82 ALA 2.111 3.086 2.339 80 20 100 83 83 GLY 1.503 .000 1.503 80 0 80 84 84 ALA 1.202 1.636 1.301 80 20 100 85 85 VAL 1.112 1.576 1.331 80 60 140 86 86 THR .801 .846 .821 80 60 140 87 87 THR .801 .865 .829 80 60 140 88 88 MET .781 1.855 1.424 80 80 160 89 89 HIS .784 1.550 1.299 80 120 200 90 90 VAL .824 1.071 .938 80 60 140 91 91 ILE .849 1.139 1.005 80 80 160 92 92 ILE 1.060 1.543 1.324 80 80 160 93 93 GLN 1.085 1.717 1.470 80 100 180 94 94 ALA 1.220 1.355 1.248 80 20 100 95 95 PRO 1.419 1.612 1.505 80 60 140 96 96 VAL 1.793 2.441 2.095 80 60 140 97 97 THR 2.332 3.490 2.885 80 60 140 98 98 GLU 3.282 5.703 4.781 80 100 180 99 99 LYS 4.103 6.143 5.333 80 100 180 100 100 GLU 5.402 7.141 6.426 80 100 180 101 101 LYS 6.448 7.725 7.272 60 100 160 ENDMDL Overall RMS deviation: 1.9315 2.9542 2.4770 8060 7480 15540