MODEL 1 1 1 MET 16.067 19.307 17.761 4 4 8 2 2 GLY 12.767 .000 12.767 4 0 4 3 3 HIS 12.550 15.416 14.339 4 6 10 4 4 HIS 10.784 14.377 13.059 4 6 10 5 5 HIS 8.050 8.290 8.195 4 6 10 6 6 HIS 6.317 4.634 5.371 4 6 10 7 7 HIS 6.095 6.588 6.396 4 6 10 8 8 HIS 5.025 5.393 5.249 4 6 10 9 9 LEU 3.303 4.859 4.154 4 4 8 10 10 GLU 2.023 2.410 2.246 4 5 9 11 11 MET 2.240 4.360 3.466 4 4 8 12 12 ALA 1.884 1.755 1.859 4 1 5 13 13 SER 1.687 3.028 2.226 4 2 6 14 14 GLU .971 2.365 1.878 4 5 9 15 15 GLU 1.898 2.159 2.047 4 5 9 16 16 GLY 2.293 .000 2.293 4 0 4 17 17 GLN 2.206 2.511 2.380 4 5 9 18 18 VAL 2.263 1.931 2.127 4 3 7 19 19 ILE 2.260 2.688 2.483 4 4 8 20 20 ALA 2.465 2.174 2.410 4 1 5 21 21 CYS 2.688 2.588 2.655 4 2 6 22 22 HIS 3.286 3.450 3.385 4 6 10 23 23 THR 3.153 3.455 3.286 4 3 7 24 24 VAL 2.917 3.022 2.962 4 3 7 25 25 GLU 3.008 2.790 2.889 4 5 9 26 26 THR 2.923 3.215 3.052 4 3 7 27 27 TRP 2.496 2.287 2.348 4 10 14 28 28 ASN 2.271 2.142 2.207 4 4 8 29 29 GLU 2.423 2.666 2.561 4 5 9 30 30 GLN 2.298 2.866 2.629 4 5 9 31 31 LEU 1.907 1.649 1.783 4 4 8 32 32 GLN 2.013 2.083 2.052 4 5 9 33 33 LYS 2.199 3.455 2.963 4 5 9 34 34 ALA 1.861 1.819 1.853 4 1 5 35 35 ASN 1.663 1.521 1.594 4 4 8 36 36 GLU 1.974 2.698 2.403 4 5 9 37 37 SER 2.008 2.142 2.054 4 2 6 38 38 LYS 1.724 1.698 1.710 4 5 9 39 39 THR 1.617 1.706 1.656 4 3 7 40 40 LEU 1.379 1.844 1.628 4 4 8 41 41 VAL 1.126 1.219 1.167 4 3 7 42 42 VAL .784 .793 .788 4 3 7 43 43 VAL .550 .754 .646 4 3 7 44 44 ASP .784 1.008 .903 4 4 8 45 45 PHE .689 1.565 1.316 4 7 11 46 46 THR 1.077 .998 1.044 4 3 7 47 47 ALA 1.255 1.366 1.278 4 1 5 48 48 SER 1.932 2.801 2.259 4 2 6 49 49 TRP 2.004 2.717 2.533 4 10 14 50 50 CYS 1.009 1.040 1.019 4 2 6 51 51 GLY .582 .000 .582 4 0 4 52 52 PRO 1.225 1.484 1.342 4 3 7 53 53 CYS .875 1.043 .934 4 2 6 54 54 ARG .640 1.352 1.145 4 7 11 55 55 PHE 1.179 1.973 1.727 4 7 11 56 56 ILE 1.060 1.327 1.201 4 4 8 57 57 ALA 1.000 .709 .949 4 1 5 58 58 PRO 1.410 1.211 1.328 4 3 7 59 59 PHE 1.651 2.149 1.983 4 7 11 60 60 PHE 1.606 1.072 1.292 4 7 11 61 61 ALA 1.812 1.645 1.780 4 1 5 62 62 ASP 2.027 2.444 2.245 4 4 8 63 63 LEU 2.152 2.191 2.171 4 4 8 64 64 ALA 2.133 2.036 2.114 4 1 5 65 65 LYS 2.074 2.591 2.375 4 5 9 66 66 LYS 2.179 2.544 2.389 4 5 9 67 67 LEU 2.019 2.177 2.100 4 4 8 68 68 PRO 2.077 2.200 2.131 4 3 7 69 69 ASN 2.170 3.346 2.820 4 4 8 70 70 VAL 2.052 1.856 1.970 4 3 7 71 71 LEU 1.531 2.163 1.874 4 4 8 72 72 PHE 1.695 2.067 1.940 4 7 11 73 73 LEU 1.473 1.983 1.747 4 4 8 74 74 LYS 1.742 1.672 1.704 4 5 9 75 75 VAL 1.550 1.846 1.683 4 3 7 76 76 ASP 1.843 2.009 1.928 4 4 8 77 77 THR 1.782 1.624 1.716 4 3 7 78 78 ASP 1.870 2.140 2.010 4 4 8 79 79 GLU 2.125 2.396 2.280 4 5 9 80 80 LEU 2.132 2.824 2.502 4 4 8 81 81 LYS 2.245 2.416 2.341 4 5 9 82 82 SER 2.507 2.868 2.633 4 2 6 83 83 VAL 1.930 1.993 1.957 4 3 7 84 84 ALA 1.593 1.347 1.547 4 1 5 85 85 SER 2.287 2.835 2.483 4 2 6 86 86 ASP 2.111 2.424 2.273 4 4 8 87 87 TRP 1.720 1.282 1.421 4 10 14 88 88 ALA 1.855 2.081 1.902 4 1 5 89 89 ILE 1.572 1.496 1.534 4 4 8 90 90 GLN 1.733 2.050 1.916 4 5 9 91 91 ALA 1.448 1.555 1.470 4 1 5 92 92 MET 1.156 1.324 1.243 4 4 8 93 93 PRO .862 .781 .828 4 3 7 94 94 THR .622 1.054 .835 4 3 7 95 95 PHE .488 .813 .712 4 7 11 96 96 MET .244 .750 .557 4 4 8 97 97 PHE .441 1.311 1.079 4 7 11 98 98 LEU .667 .807 .741 4 4 8 99 99 LYS .823 1.443 1.207 4 5 9 100 100 GLU 1.166 1.561 1.399 4 5 9 101 101 GLY .922 .000 .922 4 0 4 102 102 LYS .453 .941 .764 4 5 9 103 103 ILE .405 .820 .647 4 4 8 104 104 LEU .768 .890 .831 4 4 8 105 105 ASP .701 1.101 .923 4 4 8 106 106 LYS 1.241 1.902 1.642 4 5 9 107 107 VAL 1.282 2.197 1.734 4 3 7 108 108 VAL 1.749 2.093 1.904 4 3 7 109 109 GLY 1.280 .000 1.280 4 0 4 110 110 ALA 1.371 1.017 1.308 4 1 5 111 111 LYS 1.921 3.151 2.675 4 5 9 112 112 LYS 2.393 2.472 2.437 4 5 9 113 113 ASP 2.667 3.040 2.859 4 4 8 114 114 GLU 2.409 3.146 2.842 4 5 9 115 115 LEU 2.167 1.772 1.979 4 4 8 116 116 GLN 2.700 4.191 3.605 4 5 9 117 117 SER 2.646 2.888 2.729 4 2 6 118 118 THR 2.129 1.754 1.977 4 3 7 119 119 ILE 2.464 2.425 2.444 4 4 8 120 120 ALA 2.882 3.132 2.934 4 1 5 121 121 LYS 2.572 2.603 2.589 4 5 9 122 122 HIS 2.504 1.743 2.081 4 6 10 123 123 LEU 3.018 3.028 3.023 4 4 8 124 124 ALA 3.741 2.753 3.520 3 1 4 ENDMDL Model RMS deviations: 3.2226 3.9050 3.5756 495 482 977 MODEL 2 1 1 MET 8.852 11.043 10.008 4 4 8 2 2 GLY 8.580 .000 8.580 4 0 4 3 3 HIS 8.365 10.286 9.564 4 6 10 4 4 HIS 6.905 9.355 8.461 4 6 10 5 5 HIS 6.803 8.904 8.129 4 6 10 6 6 HIS 5.119 7.427 6.602 4 6 10 7 7 HIS 3.941 7.257 6.149 4 6 10 8 8 HIS 4.027 7.331 6.223 4 6 10 9 9 LEU 4.320 3.235 3.817 4 4 8 10 10 GLU 4.261 6.448 5.583 4 5 9 11 11 MET 3.490 2.260 2.940 4 4 8 12 12 ALA 2.609 3.788 2.883 4 1 5 13 13 SER 2.318 2.984 2.559 4 2 6 14 14 GLU 1.993 3.903 3.199 4 5 9 15 15 GLU 1.779 3.848 3.104 4 5 9 16 16 GLY 1.742 .000 1.742 4 0 4 17 17 GLN 1.573 2.299 2.009 4 5 9 18 18 VAL 1.404 1.310 1.364 4 3 7 19 19 ILE 1.344 1.931 1.664 4 4 8 20 20 ALA 1.195 1.016 1.162 4 1 5 21 21 CYS 1.074 1.421 1.201 4 2 6 22 22 HIS 1.089 1.325 1.236 4 6 10 23 23 THR 1.362 1.406 1.381 4 3 7 24 24 VAL 1.753 1.898 1.817 4 3 7 25 25 GLU 2.176 3.228 2.810 4 5 9 26 26 THR 2.041 2.096 2.065 4 3 7 27 27 TRP 1.784 1.791 1.789 4 10 14 28 28 ASN 2.028 2.080 2.054 4 4 8 29 29 GLU 2.313 3.407 2.971 4 5 9 30 30 GLN 2.054 2.166 2.117 4 5 9 31 31 LEU 1.913 1.578 1.753 4 4 8 32 32 GLN 2.278 3.299 2.890 4 5 9 33 33 LYS 2.294 2.801 2.588 4 5 9 34 34 ALA 1.935 1.751 1.900 4 1 5 35 35 ASN 2.021 1.984 2.003 4 4 8 36 36 GLU 2.389 3.239 2.892 4 5 9 37 37 SER 2.194 2.381 2.258 4 2 6 38 38 LYS 1.839 2.467 2.210 4 5 9 39 39 THR 1.532 1.900 1.700 4 3 7 40 40 LEU 1.249 1.670 1.474 4 4 8 41 41 VAL 1.098 1.728 1.403 4 3 7 42 42 VAL .696 .910 .795 4 3 7 43 43 VAL .423 .651 .533 4 3 7 44 44 ASP .141 .663 .480 4 4 8 45 45 PHE .389 1.070 .886 4 7 11 46 46 THR .465 .626 .540 4 3 7 47 47 ALA .826 1.017 .868 4 1 5 48 48 SER 1.227 1.459 1.309 4 2 6 49 49 TRP 1.478 1.418 1.435 4 10 14 50 50 CYS 1.318 1.045 1.234 4 2 6 51 51 GLY 1.320 .000 1.320 4 0 4 52 52 PRO .973 1.323 1.136 4 3 7 53 53 CYS .528 .873 .663 4 2 6 54 54 ARG .669 2.111 1.732 4 7 11 55 55 PHE .763 1.194 1.058 4 7 11 56 56 ILE .618 .858 .748 4 4 8 57 57 ALA .652 .579 .638 4 1 5 58 58 PRO .923 .952 .936 4 3 7 59 59 PHE .853 1.195 1.083 4 7 11 60 60 PHE .694 .993 .896 4 7 11 61 61 ALA 1.015 1.009 1.014 4 1 5 62 62 ASP 1.260 1.706 1.500 4 4 8 63 63 LEU 1.018 .797 .914 4 4 8 64 64 ALA 1.213 1.023 1.178 4 1 5 65 65 LYS 1.649 2.615 2.238 4 5 9 66 66 LYS 1.461 1.964 1.758 4 5 9 67 67 LEU 1.433 1.269 1.353 4 4 8 68 68 PRO 1.830 1.940 1.878 4 3 7 69 69 ASN 1.407 1.856 1.647 4 4 8 70 70 VAL 1.237 1.292 1.261 4 3 7 71 71 LEU 1.149 1.618 1.403 4 4 8 72 72 PHE 1.002 1.260 1.173 4 7 11 73 73 LEU .790 1.240 1.040 4 4 8 74 74 LYS .614 1.358 1.092 4 5 9 75 75 VAL .340 .743 .550 4 3 7 76 76 ASP .365 .939 .713 4 4 8 77 77 THR .699 .997 .840 4 3 7 78 78 ASP .566 .839 .716 4 4 8 79 79 GLU 1.051 2.482 1.978 4 5 9 80 80 LEU 1.362 1.790 1.591 4 4 8 81 81 LYS 1.809 2.707 2.351 4 5 9 82 82 SER 2.541 2.490 2.525 4 2 6 83 83 VAL 2.079 2.079 2.079 4 3 7 84 84 ALA 1.761 1.506 1.713 4 1 5 85 85 SER 2.474 2.864 2.610 4 2 6 86 86 ASP 2.568 3.276 2.943 4 4 8 87 87 TRP 1.962 2.055 2.029 4 10 14 88 88 ALA 1.936 2.241 2.001 4 1 5 89 89 ILE 1.565 1.093 1.350 4 4 8 90 90 GLN 1.648 2.814 2.368 4 5 9 91 91 ALA 1.216 1.574 1.296 4 1 5 92 92 MET 1.087 .779 .946 4 4 8 93 93 PRO .893 1.178 1.025 4 3 7 94 94 THR .316 .452 .381 4 3 7 95 95 PHE .281 1.871 1.502 4 7 11 96 96 MET .433 1.110 .842 4 4 8 97 97 PHE .747 1.381 1.190 4 7 11 98 98 LEU .904 1.648 1.330 4 4 8 99 99 LYS 1.164 1.478 1.348 4 5 9 100 100 GLU 1.335 1.489 1.423 4 5 9 101 101 GLY 1.374 .000 1.374 4 0 4 102 102 LYS 1.205 1.814 1.573 4 5 9 103 103 ILE 1.130 1.329 1.234 4 4 8 104 104 LEU .853 1.104 .987 4 4 8 105 105 ASP .527 1.025 .815 4 4 8 106 106 LYS .717 1.522 1.231 4 5 9 107 107 VAL .609 1.709 1.210 4 3 7 108 108 VAL 1.046 1.266 1.145 4 3 7 109 109 GLY .846 .000 .846 4 0 4 110 110 ALA .999 .991 .997 4 1 5 111 111 LYS 1.038 1.066 1.054 4 5 9 112 112 LYS 1.305 1.563 1.454 4 5 9 113 113 ASP 1.221 1.736 1.501 4 4 8 114 114 GLU .912 1.439 1.233 4 5 9 115 115 LEU .906 1.047 .979 4 4 8 116 116 GLN 1.066 2.422 1.940 4 5 9 117 117 SER .804 .947 .854 4 2 6 118 118 THR .698 .572 .647 4 3 7 119 119 ILE .962 1.537 1.282 4 4 8 120 120 ALA .829 .946 .853 4 1 5 121 121 LYS .611 1.374 1.102 4 5 9 122 122 HIS .854 1.012 .952 4 6 10 123 123 LEU .876 1.774 1.399 4 4 8 124 124 ALA 1.142 1.460 1.229 3 1 4 ENDMDL Model RMS deviations: 2.2743 3.1739 2.7551 495 482 977 MODEL 3 1 1 MET 13.843 17.364 15.703 4 4 8 2 2 GLY 11.822 .000 11.822 4 0 4 3 3 HIS 8.219 9.686 9.127 4 6 10 4 4 HIS 4.962 6.453 5.902 4 6 10 5 5 HIS 4.049 4.996 4.640 4 6 10 6 6 HIS 2.549 5.041 4.225 4 6 10 7 7 HIS 2.784 6.632 5.430 4 6 10 8 8 HIS 3.660 6.817 5.765 4 6 10 9 9 LEU 2.943 1.610 2.372 4 4 8 10 10 GLU 2.955 6.882 5.495 4 5 9 11 11 MET 3.156 5.883 4.721 4 4 8 12 12 ALA 2.517 1.501 2.349 4 1 5 13 13 SER 2.499 4.453 3.283 4 2 6 14 14 GLU 2.454 2.220 2.327 4 5 9 15 15 GLU 1.928 2.621 2.338 4 5 9 16 16 GLY 1.821 .000 1.821 4 0 4 17 17 GLN 1.700 2.247 2.022 4 5 9 18 18 VAL 1.380 1.579 1.469 4 3 7 19 19 ILE 1.023 1.376 1.212 4 4 8 20 20 ALA .720 .938 .769 4 1 5 21 21 CYS .413 .412 .413 4 2 6 22 22 HIS .192 1.369 1.067 4 6 10 23 23 THR .144 .211 .176 4 3 7 24 24 VAL .296 1.222 .831 4 3 7 25 25 GLU .589 2.004 1.544 4 5 9 26 26 THR .603 .524 .571 4 3 7 27 27 TRP .630 .323 .434 4 10 14 28 28 ASN .974 1.125 1.052 4 4 8 29 29 GLU 1.182 1.659 1.466 4 5 9 30 30 GLN 1.200 1.294 1.253 4 5 9 31 31 LEU 1.288 1.031 1.167 4 4 8 32 32 GLN 1.663 2.725 2.314 4 5 9 33 33 LYS 1.760 1.988 1.890 4 5 9 34 34 ALA 1.695 1.460 1.651 4 1 5 35 35 ASN 1.918 1.982 1.950 4 4 8 36 36 GLU 2.256 2.423 2.350 4 5 9 37 37 SER 2.156 2.226 2.179 4 2 6 38 38 LYS 2.057 2.713 2.443 4 5 9 39 39 THR 1.729 1.838 1.776 4 3 7 40 40 LEU 1.353 1.357 1.355 4 4 8 41 41 VAL .844 .638 .763 4 3 7 42 42 VAL .551 1.175 .875 4 3 7 43 43 VAL .238 .424 .331 4 3 7 44 44 ASP .368 .755 .594 4 4 8 45 45 PHE .553 1.115 .950 4 7 11 46 46 THR .945 1.036 .985 4 3 7 47 47 ALA 1.579 1.624 1.588 4 1 5 48 48 SER 2.322 2.700 2.455 4 2 6 49 49 TRP 2.553 2.366 2.420 4 10 14 50 50 CYS 2.243 1.697 2.077 4 2 6 51 51 GLY 2.159 .000 2.159 4 0 4 52 52 PRO 1.630 1.872 1.738 4 3 7 53 53 CYS 1.119 1.193 1.144 4 2 6 54 54 ARG 1.481 2.371 2.092 4 7 11 55 55 PHE 1.521 2.024 1.857 4 7 11 56 56 ILE 1.295 1.120 1.211 4 4 8 57 57 ALA 1.338 1.327 1.336 4 1 5 58 58 PRO 1.575 1.662 1.613 4 3 7 59 59 PHE 1.507 1.766 1.677 4 7 11 60 60 PHE 1.298 1.253 1.269 4 7 11 61 61 ALA 1.532 1.578 1.541 4 1 5 62 62 ASP 1.745 2.173 1.971 4 4 8 63 63 LEU 1.588 1.360 1.478 4 4 8 64 64 ALA 1.625 1.512 1.603 4 1 5 65 65 LYS 2.030 2.960 2.589 4 5 9 66 66 LYS 1.913 2.434 2.218 4 5 9 67 67 LEU 1.730 1.823 1.777 4 4 8 68 68 PRO 1.833 1.715 1.784 4 3 7 69 69 ASN 1.748 2.726 2.290 4 4 8 70 70 VAL 1.506 1.369 1.449 4 3 7 71 71 LEU 1.266 2.062 1.711 4 4 8 72 72 PHE 1.020 1.592 1.411 4 7 11 73 73 LEU .626 .693 .661 4 4 8 74 74 LYS .615 1.863 1.448 4 5 9 75 75 VAL .671 .471 .593 4 3 7 76 76 ASP .837 1.419 1.165 4 4 8 77 77 THR 1.071 1.081 1.075 4 3 7 78 78 ASP 1.325 1.712 1.531 4 4 8 79 79 GLU 1.167 1.259 1.219 4 5 9 80 80 LEU 1.042 1.478 1.278 4 4 8 81 81 LYS 1.239 2.591 2.101 4 5 9 82 82 SER 1.206 1.166 1.193 4 2 6 83 83 VAL 1.194 1.083 1.148 4 3 7 84 84 ALA 1.296 1.403 1.318 4 1 5 85 85 SER 1.315 1.211 1.282 4 2 6 86 86 ASP 1.313 1.709 1.524 4 4 8 87 87 TRP 1.263 .905 1.020 4 10 14 88 88 ALA 1.282 1.562 1.343 4 1 5 89 89 ILE 1.378 1.396 1.387 4 4 8 90 90 GLN 1.481 3.081 2.500 4 5 9 91 91 ALA 1.218 1.460 1.271 4 1 5 92 92 MET 1.107 1.263 1.188 4 4 8 93 93 PRO .792 .954 .865 4 3 7 94 94 THR .411 .524 .463 4 3 7 95 95 PHE .263 1.344 1.084 4 7 11 96 96 MET .385 .911 .700 4 4 8 97 97 PHE .843 1.119 1.027 4 7 11 98 98 LEU 1.096 1.305 1.205 4 4 8 99 99 LYS 1.486 1.613 1.558 4 5 9 100 100 GLU 1.728 2.268 2.046 4 5 9 101 101 GLY 1.623 .000 1.623 4 0 4 102 102 LYS 1.534 1.166 1.342 4 5 9 103 103 ILE 1.402 1.502 1.453 4 4 8 104 104 LEU 1.050 1.153 1.103 4 4 8 105 105 ASP .719 .918 .824 4 4 8 106 106 LYS .752 1.093 .957 4 5 9 107 107 VAL .685 1.019 .845 4 3 7 108 108 VAL .782 1.314 1.044 4 3 7 109 109 GLY .991 .000 .991 4 0 4 110 110 ALA 1.337 1.582 1.389 4 1 5 111 111 LYS 1.086 2.032 1.679 4 5 9 112 112 LYS 1.240 2.252 1.871 4 5 9 113 113 ASP .813 1.518 1.218 4 4 8 114 114 GLU .587 2.022 1.557 4 5 9 115 115 LEU .706 .905 .812 4 4 8 116 116 GLN .811 1.621 1.324 4 5 9 117 117 SER .497 .981 .697 4 2 6 118 118 THR .331 .266 .305 4 3 7 119 119 ILE .647 .895 .781 4 4 8 120 120 ALA .707 .727 .711 4 1 5 121 121 LYS .629 1.201 .989 4 5 9 122 122 HIS .873 .878 .876 4 6 10 123 123 LEU 1.053 1.398 1.238 4 4 8 124 124 ALA 1.051 1.815 1.285 3 1 4 ENDMDL Model RMS deviations: 2.3779 3.0491 2.7297 495 482 977 MODEL 4 1 1 MET 24.820 28.351 26.644 4 4 8 2 2 GLY 21.415 .000 21.415 4 0 4 3 3 HIS 18.763 20.056 19.549 4 6 10 4 4 HIS 15.706 17.010 16.501 4 6 10 5 5 HIS 12.996 11.640 12.201 4 6 10 6 6 HIS 10.159 13.188 12.068 4 6 10 7 7 HIS 7.280 6.625 6.895 4 6 10 8 8 HIS 4.525 5.935 5.415 4 6 10 9 9 LEU 2.939 4.080 3.555 4 4 8 10 10 GLU 2.558 3.308 2.998 4 5 9 11 11 MET 2.843 5.098 4.128 4 4 8 12 12 ALA 5.301 4.648 5.177 4 1 5 13 13 SER 6.257 6.865 6.466 4 2 6 14 14 GLU 6.749 6.475 6.598 4 5 9 15 15 GLU 6.493 6.893 6.718 4 5 9 16 16 GLY 6.196 .000 6.196 4 0 4 17 17 GLN 5.478 6.029 5.791 4 5 9 18 18 VAL 4.872 4.250 4.616 4 3 7 19 19 ILE 4.509 4.789 4.651 4 4 8 20 20 ALA 5.083 5.210 5.108 4 1 5 21 21 CYS 5.044 4.338 4.820 4 2 6 22 22 HIS 5.973 6.579 6.344 4 6 10 23 23 THR 5.146 5.710 5.395 4 3 7 24 24 VAL 4.329 4.567 4.432 4 3 7 25 25 GLU 4.327 4.681 4.527 4 5 9 26 26 THR 4.167 5.100 4.591 4 3 7 27 27 TRP 3.240 2.411 2.675 4 10 14 28 28 ASN 2.508 2.326 2.419 4 4 8 29 29 GLU 2.949 4.363 3.800 4 5 9 30 30 GLN 2.890 4.140 3.638 4 5 9 31 31 LEU 1.918 1.197 1.599 4 4 8 32 32 GLN 2.058 2.871 2.542 4 5 9 33 33 LYS 2.993 4.177 3.698 4 5 9 34 34 ALA 2.695 2.530 2.663 4 1 5 35 35 ASN 2.254 1.568 1.941 4 4 8 36 36 GLU 2.951 3.573 3.311 4 5 9 37 37 SER 3.812 4.232 3.957 4 2 6 38 38 LYS 3.687 4.212 3.987 4 5 9 39 39 THR 3.173 3.730 3.423 4 3 7 40 40 LEU 2.909 4.229 3.629 4 4 8 41 41 VAL 2.022 1.885 1.965 4 3 7 42 42 VAL 1.555 2.184 1.851 4 3 7 43 43 VAL .491 .780 .631 4 3 7 44 44 ASP 1.254 1.667 1.475 4 4 8 45 45 PHE 1.496 2.461 2.161 4 7 11 46 46 THR 2.471 2.313 2.404 4 3 7 47 47 ALA 3.070 3.312 3.120 4 1 5 48 48 SER 3.983 4.798 4.272 4 2 6 49 49 TRP 3.813 4.455 4.281 4 10 14 50 50 CYS 2.653 2.043 2.466 4 2 6 51 51 GLY 1.567 .000 1.567 4 0 4 52 52 PRO .842 .705 .787 4 3 7 53 53 CYS 1.044 1.244 1.115 4 2 6 54 54 ARG 1.913 3.110 2.736 4 7 11 55 55 PHE 1.907 2.193 2.094 4 7 11 56 56 ILE 1.931 1.656 1.799 4 4 8 57 57 ALA 2.653 2.569 2.636 4 1 5 58 58 PRO 3.500 3.255 3.397 4 3 7 59 59 PHE 3.432 3.607 3.544 4 7 11 60 60 PHE 3.313 1.982 2.548 4 7 11 61 61 ALA 4.374 4.320 4.363 4 1 5 62 62 ASP 5.080 5.799 5.451 4 4 8 63 63 LEU 4.943 4.541 4.746 4 4 8 64 64 ALA 5.080 4.529 4.975 4 1 5 65 65 LYS 5.829 7.515 6.817 4 5 9 66 66 LYS 5.963 7.288 6.731 4 5 9 67 67 LEU 5.527 5.653 5.590 4 4 8 68 68 PRO 5.667 5.863 5.752 4 3 7 69 69 ASN 5.504 6.877 6.228 4 4 8 70 70 VAL 4.934 4.727 4.846 4 3 7 71 71 LEU 3.741 4.508 4.142 4 4 8 72 72 PHE 3.549 4.397 4.109 4 7 11 73 73 LEU 2.880 3.009 2.945 4 4 8 74 74 LYS 3.675 3.532 3.597 4 5 9 75 75 VAL 3.612 3.684 3.643 4 3 7 76 76 ASP 4.851 5.472 5.171 4 4 8 77 77 THR 4.994 3.951 4.576 4 3 7 78 78 ASP 6.055 6.544 6.304 4 4 8 79 79 GLU 6.604 7.079 6.872 4 5 9 80 80 LEU 5.885 6.095 5.991 4 4 8 81 81 LYS 6.197 6.455 6.341 4 5 9 82 82 SER 6.465 7.384 6.785 4 2 6 83 83 VAL 5.128 4.735 4.963 4 3 7 84 84 ALA 4.784 4.464 4.722 4 1 5 85 85 SER 6.106 7.014 6.423 4 2 6 86 86 ASP 5.507 5.900 5.707 4 4 8 87 87 TRP 4.541 3.068 3.552 4 10 14 88 88 ALA 5.200 5.826 5.332 4 1 5 89 89 ILE 4.777 3.206 4.068 4 4 8 90 90 GLN 5.296 7.872 6.848 4 5 9 91 91 ALA 3.987 4.604 4.118 4 1 5 92 92 MET 2.544 2.904 2.730 4 4 8 93 93 PRO 1.481 .823 1.243 4 3 7 94 94 THR 1.317 2.291 1.800 4 3 7 95 95 PHE 1.799 1.887 1.856 4 7 11 96 96 MET 1.663 2.398 2.064 4 4 8 97 97 PHE 2.669 3.560 3.264 4 7 11 98 98 LEU 2.670 2.105 2.404 4 4 8 99 99 LYS 3.046 5.044 4.273 4 5 9 100 100 GLU 2.405 4.082 3.439 4 5 9 101 101 GLY 1.662 .000 1.662 4 0 4 102 102 LYS 2.730 4.058 3.530 4 5 9 103 103 ILE 3.588 3.529 3.559 4 4 8 104 104 LEU 4.305 4.456 4.381 4 4 8 105 105 ASP 3.809 4.087 3.950 4 4 8 106 106 LYS 4.062 4.029 4.044 4 5 9 107 107 VAL 3.302 4.456 3.839 4 3 7 108 108 VAL 3.487 4.258 3.836 4 3 7 109 109 GLY 2.295 .000 2.295 4 0 4 110 110 ALA 2.110 1.339 1.980 4 1 5 111 111 LYS 3.236 4.922 4.256 4 5 9 112 112 LYS 4.070 3.911 3.983 4 5 9 113 113 ASP 5.090 7.074 6.162 4 4 8 114 114 GLU 4.615 3.994 4.281 4 5 9 115 115 LEU 4.343 3.455 3.924 4 4 8 116 116 GLN 5.580 8.703 7.477 4 5 9 117 117 SER 5.793 6.165 5.919 4 2 6 118 118 THR 5.152 4.292 4.802 4 3 7 119 119 ILE 5.801 5.330 5.570 4 4 8 120 120 ALA 6.820 7.064 6.869 4 1 5 121 121 LYS 6.586 6.384 6.475 4 5 9 122 122 HIS 6.506 5.285 5.805 4 6 10 123 123 LEU 7.434 7.819 7.629 4 4 8 124 124 ALA 8.070 8.108 8.080 3 1 4 ENDMDL Model RMS deviations: 5.7846 6.2999 6.0443 495 482 977 MODEL 5 1 1 MET 10.693 14.078 12.501 4 4 8 2 2 GLY 8.397 .000 8.397 4 0 4 3 3 HIS 5.793 2.327 4.083 4 6 10 4 4 HIS 5.897 7.777 7.085 4 6 10 5 5 HIS 7.279 10.773 9.530 4 6 10 6 6 HIS 5.805 4.934 5.299 4 6 10 7 7 HIS 4.234 7.106 6.121 4 6 10 8 8 HIS 2.498 2.399 2.439 4 6 10 9 9 LEU 3.671 4.653 4.191 4 4 8 10 10 GLU 5.373 5.918 5.682 4 5 9 11 11 MET 4.578 7.367 6.133 4 4 8 12 12 ALA 2.387 3.383 2.617 4 1 5 13 13 SER 1.511 3.813 2.523 4 2 6 14 14 GLU 1.682 1.157 1.415 4 5 9 15 15 GLU 1.725 2.775 2.367 4 5 9 16 16 GLY 1.594 .000 1.594 4 0 4 17 17 GLN 1.554 2.706 2.268 4 5 9 18 18 VAL 1.502 1.486 1.495 4 3 7 19 19 ILE 1.496 1.815 1.663 4 4 8 20 20 ALA 1.516 1.356 1.486 4 1 5 21 21 CYS 1.481 1.622 1.529 4 2 6 22 22 HIS 1.572 1.727 1.667 4 6 10 23 23 THR 1.616 1.870 1.730 4 3 7 24 24 VAL 1.686 1.818 1.744 4 3 7 25 25 GLU 2.056 1.745 1.890 4 5 9 26 26 THR 2.087 2.159 2.118 4 3 7 27 27 TRP 1.778 1.573 1.634 4 10 14 28 28 ASN 1.905 1.925 1.915 4 4 8 29 29 GLU 2.377 3.448 3.019 4 5 9 30 30 GLN 1.920 2.247 2.108 4 5 9 31 31 LEU 1.319 .893 1.126 4 4 8 32 32 GLN 1.822 2.794 2.411 4 5 9 33 33 LYS 1.788 2.765 2.381 4 5 9 34 34 ALA 1.251 .887 1.187 4 1 5 35 35 ASN 1.344 1.443 1.395 4 4 8 36 36 GLU 1.791 3.093 2.596 4 5 9 37 37 SER 1.454 2.360 1.807 4 2 6 38 38 LYS 1.144 .952 1.042 4 5 9 39 39 THR 1.011 1.281 1.135 4 3 7 40 40 LEU .934 .710 .830 4 4 8 41 41 VAL .983 1.350 1.154 4 3 7 42 42 VAL .878 .832 .858 4 3 7 43 43 VAL .584 .708 .640 4 3 7 44 44 ASP .496 1.269 .964 4 4 8 45 45 PHE .176 .926 .747 4 7 11 46 46 THR .335 .507 .417 4 3 7 47 47 ALA .227 .477 .294 4 1 5 48 48 SER .611 .943 .739 4 2 6 49 49 TRP .630 .534 .563 4 10 14 50 50 CYS .918 .794 .879 4 2 6 51 51 GLY 1.447 .000 1.447 4 0 4 52 52 PRO 1.321 1.748 1.519 4 3 7 53 53 CYS .724 .877 .779 4 2 6 54 54 ARG .739 2.371 1.943 4 7 11 55 55 PHE .904 1.454 1.282 4 7 11 56 56 ILE .720 .734 .727 4 4 8 57 57 ALA .738 .709 .732 4 1 5 58 58 PRO .987 1.063 1.021 4 3 7 59 59 PHE .911 1.289 1.165 4 7 11 60 60 PHE .729 1.045 .942 4 7 11 61 61 ALA .988 1.021 .995 4 1 5 62 62 ASP 1.084 1.514 1.317 4 4 8 63 63 LEU .906 .721 .819 4 4 8 64 64 ALA 1.201 1.186 1.198 4 1 5 65 65 LYS 1.522 2.458 2.094 4 5 9 66 66 LYS 1.343 1.703 1.553 4 5 9 67 67 LEU 1.057 1.088 1.073 4 4 8 68 68 PRO 1.414 1.905 1.642 4 3 7 69 69 ASN 1.592 1.837 1.719 4 4 8 70 70 VAL 1.123 .886 1.028 4 3 7 71 71 LEU .997 .897 .948 4 4 8 72 72 PHE 1.079 1.312 1.233 4 7 11 73 73 LEU 1.019 1.436 1.245 4 4 8 74 74 LYS 1.005 1.670 1.414 4 5 9 75 75 VAL .791 .919 .848 4 3 7 76 76 ASP .687 1.268 1.020 4 4 8 77 77 THR .597 .419 .528 4 3 7 78 78 ASP .992 .912 .953 4 4 8 79 79 GLU 1.751 1.911 1.842 4 5 9 80 80 LEU 1.435 2.215 1.866 4 4 8 81 81 LYS 1.276 1.690 1.520 4 5 9 82 82 SER 1.600 1.567 1.589 4 2 6 83 83 VAL 1.691 1.838 1.755 4 3 7 84 84 ALA 1.513 1.343 1.481 4 1 5 85 85 SER 1.701 1.792 1.732 4 2 6 86 86 ASP 1.832 2.163 2.004 4 4 8 87 87 TRP 1.672 2.259 2.108 4 10 14 88 88 ALA 1.486 1.812 1.557 4 1 5 89 89 ILE 1.302 1.222 1.263 4 4 8 90 90 GLN 1.273 2.143 1.809 4 5 9 91 91 ALA 1.017 1.256 1.069 4 1 5 92 92 MET .799 .854 .827 4 4 8 93 93 PRO .744 .976 .851 4 3 7 94 94 THR .346 1.648 1.110 4 3 7 95 95 PHE .460 1.692 1.378 4 7 11 96 96 MET .133 .754 .541 4 4 8 97 97 PHE .304 .743 .620 4 7 11 98 98 LEU .466 .882 .705 4 4 8 99 99 LYS .697 .545 .617 4 5 9 100 100 GLU 1.132 1.112 1.121 4 5 9 101 101 GLY 1.301 .000 1.301 4 0 4 102 102 LYS 1.003 2.911 2.271 4 5 9 103 103 ILE 1.001 1.370 1.200 4 4 8 104 104 LEU .767 .756 .761 4 4 8 105 105 ASP .648 1.183 .954 4 4 8 106 106 LYS .884 1.548 1.295 4 5 9 107 107 VAL .790 1.279 1.029 4 3 7 108 108 VAL 1.038 1.102 1.066 4 3 7 109 109 GLY .877 .000 .877 4 0 4 110 110 ALA 1.134 1.211 1.149 4 1 5 111 111 LYS .911 2.454 1.927 4 5 9 112 112 LYS .819 1.058 .959 4 5 9 113 113 ASP .749 1.219 1.012 4 4 8 114 114 GLU .890 1.500 1.266 4 5 9 115 115 LEU .816 .770 .793 4 4 8 116 116 GLN .898 1.041 .980 4 5 9 117 117 SER .905 1.149 .993 4 2 6 118 118 THR .654 .531 .605 4 3 7 119 119 ILE .684 1.054 .889 4 4 8 120 120 ALA .834 .940 .856 4 1 5 121 121 LYS .758 .776 .768 4 5 9 122 122 HIS .664 .476 .559 4 6 10 123 123 LEU .866 1.184 1.037 4 4 8 124 124 ALA 1.418 2.244 1.663 3 1 4 ENDMDL Model RMS deviations: 2.1948 2.8810 2.5564 495 482 977 MODEL 6 1 1 MET 15.560 17.177 16.388 4 4 8 2 2 GLY 13.587 .000 13.587 4 0 4 3 3 HIS 11.251 11.113 11.168 4 6 10 4 4 HIS 10.058 8.749 9.295 4 6 10 5 5 HIS 7.911 5.770 6.709 4 6 10 6 6 HIS 6.679 7.824 7.387 4 6 10 7 7 HIS 4.594 5.056 4.877 4 6 10 8 8 HIS 3.913 6.399 5.540 4 6 10 9 9 LEU 2.223 2.323 2.273 4 4 8 10 10 GLU 2.172 3.735 3.138 4 5 9 11 11 MET 1.872 3.280 2.670 4 4 8 12 12 ALA 2.073 3.189 2.339 4 1 5 13 13 SER 2.189 3.686 2.779 4 2 6 14 14 GLU 3.582 4.100 3.878 4 5 9 15 15 GLU 3.163 4.534 3.984 4 5 9 16 16 GLY 3.180 .000 3.180 4 0 4 17 17 GLN 2.987 3.825 3.478 4 5 9 18 18 VAL 2.601 1.997 2.361 4 3 7 19 19 ILE 2.510 2.853 2.687 4 4 8 20 20 ALA 2.613 2.316 2.556 4 1 5 21 21 CYS 2.828 2.899 2.852 4 2 6 22 22 HIS 3.529 3.675 3.617 4 6 10 23 23 THR 3.494 3.922 3.684 4 3 7 24 24 VAL 3.414 3.654 3.519 4 3 7 25 25 GLU 3.871 3.754 3.806 4 5 9 26 26 THR 3.632 3.843 3.724 4 3 7 27 27 TRP 3.071 2.091 2.412 4 10 14 28 28 ASN 3.368 3.498 3.433 4 4 8 29 29 GLU 3.741 4.203 4.005 4 5 9 30 30 GLN 3.344 3.157 3.242 4 5 9 31 31 LEU 3.061 2.568 2.826 4 4 8 32 32 GLN 3.556 3.809 3.699 4 5 9 33 33 LYS 3.611 4.173 3.933 4 5 9 34 34 ALA 3.034 2.788 2.986 4 1 5 35 35 ASN 3.030 2.873 2.953 4 4 8 36 36 GLU 3.595 4.253 3.974 4 5 9 37 37 SER 3.392 3.885 3.564 4 2 6 38 38 LYS 2.802 2.782 2.791 4 5 9 39 39 THR 2.494 2.945 2.696 4 3 7 40 40 LEU 1.969 1.762 1.868 4 4 8 41 41 VAL 1.352 1.496 1.415 4 3 7 42 42 VAL .867 .919 .889 4 3 7 43 43 VAL .423 .633 .523 4 3 7 44 44 ASP .283 .735 .557 4 4 8 45 45 PHE .456 1.472 1.206 4 7 11 46 46 THR .437 .382 .414 4 3 7 47 47 ALA .619 .721 .641 4 1 5 48 48 SER .805 .528 .725 4 2 6 49 49 TRP 1.251 1.244 1.246 4 10 14 50 50 CYS 1.232 1.127 1.198 4 2 6 51 51 GLY 1.641 .000 1.641 4 0 4 52 52 PRO 1.994 2.358 2.158 4 3 7 53 53 CYS 1.568 1.334 1.494 4 2 6 54 54 ARG 1.188 1.951 1.713 4 7 11 55 55 PHE 1.833 2.726 2.440 4 7 11 56 56 ILE 1.538 1.665 1.602 4 4 8 57 57 ALA 1.508 1.156 1.445 4 1 5 58 58 PRO 2.208 2.154 2.185 4 3 7 59 59 PHE 2.306 2.849 2.664 4 7 11 60 60 PHE 1.983 2.060 2.032 4 7 11 61 61 ALA 2.438 2.291 2.409 4 1 5 62 62 ASP 3.003 3.389 3.202 4 4 8 63 63 LEU 2.849 2.566 2.711 4 4 8 64 64 ALA 2.931 2.573 2.863 4 1 5 65 65 LYS 3.663 4.456 4.123 4 5 9 66 66 LYS 3.743 4.189 3.997 4 5 9 67 67 LEU 3.475 3.102 3.294 4 4 8 68 68 PRO 3.864 4.228 4.024 4 3 7 69 69 ASN 3.076 2.269 2.703 4 4 8 70 70 VAL 2.804 2.546 2.697 4 3 7 71 71 LEU 2.362 2.989 2.694 4 4 8 72 72 PHE 2.075 2.467 2.332 4 7 11 73 73 LEU 1.501 2.246 1.910 4 4 8 74 74 LYS 1.521 2.303 1.994 4 5 9 75 75 VAL 1.167 1.570 1.355 4 3 7 76 76 ASP 1.411 1.224 1.321 4 4 8 77 77 THR 1.730 1.316 1.566 4 3 7 78 78 ASP 2.178 1.964 2.074 4 4 8 79 79 GLU 2.919 3.775 3.421 4 5 9 80 80 LEU 2.496 3.008 2.764 4 4 8 81 81 LYS 2.737 3.602 3.246 4 5 9 82 82 SER 3.040 3.716 3.281 4 2 6 83 83 VAL 2.565 2.433 2.509 4 3 7 84 84 ALA 2.329 2.235 2.311 4 1 5 85 85 SER 2.900 3.548 3.131 4 2 6 86 86 ASP 2.665 2.971 2.822 4 4 8 87 87 TRP 2.179 1.812 1.924 4 10 14 88 88 ALA 2.328 2.618 2.389 4 1 5 89 89 ILE 2.162 1.498 1.860 4 4 8 90 90 GLN 2.310 3.898 3.288 4 5 9 91 91 ALA 1.843 2.045 1.885 4 1 5 92 92 MET 1.693 1.554 1.625 4 4 8 93 93 PRO 1.311 1.352 1.328 4 3 7 94 94 THR .845 1.088 .957 4 3 7 95 95 PHE .567 1.068 .918 4 7 11 96 96 MET .245 .902 .661 4 4 8 97 97 PHE .407 1.583 1.286 4 7 11 98 98 LEU .925 1.354 1.160 4 4 8 99 99 LYS 1.303 1.167 1.229 4 5 9 100 100 GLU 1.887 2.006 1.954 4 5 9 101 101 GLY 1.709 .000 1.709 4 0 4 102 102 LYS 1.144 2.726 2.170 4 5 9 103 103 ILE .710 1.133 .946 4 4 8 104 104 LEU .409 .715 .583 4 4 8 105 105 ASP .436 1.951 1.413 4 4 8 106 106 LYS .972 1.441 1.255 4 5 9 107 107 VAL 1.356 1.731 1.528 4 3 7 108 108 VAL 1.779 1.928 1.844 4 3 7 109 109 GLY 1.670 .000 1.670 4 0 4 110 110 ALA 1.850 1.625 1.808 4 1 5 111 111 LYS 2.117 2.980 2.631 4 5 9 112 112 LYS 2.472 3.165 2.878 4 5 9 113 113 ASP 2.693 3.606 3.182 4 4 8 114 114 GLU 2.341 2.249 2.290 4 5 9 115 115 LEU 2.125 1.868 2.000 4 4 8 116 116 GLN 2.552 2.459 2.501 4 5 9 117 117 SER 2.289 2.507 2.364 4 2 6 118 118 THR 1.806 1.499 1.681 4 3 7 119 119 ILE 2.173 2.453 2.317 4 4 8 120 120 ALA 2.363 2.649 2.423 4 1 5 121 121 LYS 1.876 1.586 1.721 4 5 9 122 122 HIS 1.940 1.405 1.640 4 6 10 123 123 LEU 2.434 3.308 2.904 4 4 8 124 124 ALA 2.920 3.177 2.987 3 1 4 ENDMDL Model RMS deviations: 3.4229 3.6821 3.5531 495 482 977 MODEL 7 1 1 MET 13.515 16.002 14.811 4 4 8 2 2 GLY 10.406 .000 10.406 4 0 4 3 3 HIS 8.735 6.098 7.269 4 6 10 4 4 HIS 9.168 12.247 11.118 4 6 10 5 5 HIS 9.895 11.252 10.730 4 6 10 6 6 HIS 7.773 8.149 8.001 4 6 10 7 7 HIS 6.697 9.017 8.168 4 6 10 8 8 HIS 4.564 3.469 3.943 4 6 10 9 9 LEU 4.161 7.528 6.082 4 4 8 10 10 GLU 3.233 2.272 2.741 4 5 9 11 11 MET 2.381 5.193 4.040 4 4 8 12 12 ALA 3.353 3.527 3.388 4 1 5 13 13 SER 2.664 3.942 3.148 4 2 6 14 14 GLU 3.984 5.743 5.037 4 5 9 15 15 GLU 3.269 3.623 3.470 4 5 9 16 16 GLY 3.238 .000 3.238 4 0 4 17 17 GLN 2.862 3.109 3.002 4 5 9 18 18 VAL 2.622 1.940 2.354 4 3 7 19 19 ILE 2.505 3.171 2.858 4 4 8 20 20 ALA 2.568 2.563 2.567 4 1 5 21 21 CYS 2.661 2.438 2.589 4 2 6 22 22 HIS 3.251 3.729 3.545 4 6 10 23 23 THR 2.867 3.315 3.067 4 3 7 24 24 VAL 2.502 2.622 2.554 4 3 7 25 25 GLU 2.656 2.623 2.637 4 5 9 26 26 THR 2.570 3.125 2.822 4 3 7 27 27 TRP 1.885 1.185 1.420 4 10 14 28 28 ASN 1.598 1.270 1.444 4 4 8 29 29 GLU 2.117 3.016 2.654 4 5 9 30 30 GLN 1.938 2.107 2.034 4 5 9 31 31 LEU 1.376 .761 1.112 4 4 8 32 32 GLN 1.652 3.023 2.508 4 5 9 33 33 LYS 2.203 3.488 2.986 4 5 9 34 34 ALA 1.965 1.822 1.938 4 1 5 35 35 ASN 1.729 1.383 1.566 4 4 8 36 36 GLU 2.240 2.959 2.663 4 5 9 37 37 SER 2.581 2.788 2.652 4 2 6 38 38 LYS 2.431 2.774 2.627 4 5 9 39 39 THR 2.154 2.515 2.315 4 3 7 40 40 LEU 1.986 2.334 2.167 4 4 8 41 41 VAL 1.380 1.208 1.309 4 3 7 42 42 VAL 1.007 1.731 1.365 4 3 7 43 43 VAL .503 .270 .419 4 3 7 44 44 ASP .538 3.810 2.721 4 4 8 45 45 PHE .743 1.644 1.386 4 7 11 46 46 THR 1.250 .682 1.045 4 3 7 47 47 ALA 1.613 2.133 1.729 4 1 5 48 48 SER 1.973 2.037 1.995 4 2 6 49 49 TRP 2.041 2.476 2.360 4 10 14 50 50 CYS 1.443 1.416 1.434 4 2 6 51 51 GLY .802 .000 .802 4 0 4 52 52 PRO .563 .996 .779 4 3 7 53 53 CYS .697 1.307 .945 4 2 6 54 54 ARG .757 1.566 1.330 4 7 11 55 55 PHE .665 1.050 .929 4 7 11 56 56 ILE .893 1.094 .999 4 4 8 57 57 ALA 1.387 1.327 1.375 4 1 5 58 58 PRO 1.870 1.575 1.750 4 3 7 59 59 PHE 1.891 2.230 2.113 4 7 11 60 60 PHE 2.024 1.716 1.834 4 7 11 61 61 ALA 2.521 2.451 2.507 4 1 5 62 62 ASP 2.817 3.314 3.076 4 4 8 63 63 LEU 2.896 3.316 3.113 4 4 8 64 64 ALA 2.868 2.644 2.825 4 1 5 65 65 LYS 3.409 4.207 3.873 4 5 9 66 66 LYS 3.462 3.971 3.753 4 5 9 67 67 LEU 3.308 4.411 3.899 4 4 8 68 68 PRO 2.531 1.397 2.120 4 3 7 69 69 ASN 3.390 6.501 5.184 4 4 8 70 70 VAL 3.412 3.176 3.313 4 3 7 71 71 LEU 2.704 2.987 2.849 4 4 8 72 72 PHE 2.266 2.716 2.561 4 7 11 73 73 LEU 1.586 2.025 1.818 4 4 8 74 74 LYS 1.644 1.462 1.546 4 5 9 75 75 VAL 1.455 1.454 1.454 4 3 7 76 76 ASP 2.313 2.686 2.506 4 4 8 77 77 THR 2.727 2.290 2.548 4 3 7 78 78 ASP 3.678 3.499 3.589 4 4 8 79 79 GLU 3.921 4.174 4.064 4 5 9 80 80 LEU 3.133 3.476 3.309 4 4 8 81 81 LYS 3.288 4.309 3.889 4 5 9 82 82 SER 3.265 3.162 3.231 4 2 6 83 83 VAL 2.516 2.239 2.401 4 3 7 84 84 ALA 2.572 2.510 2.559 4 1 5 85 85 SER 3.056 3.662 3.271 4 2 6 86 86 ASP 2.741 2.931 2.838 4 4 8 87 87 TRP 2.331 1.619 1.851 4 10 14 88 88 ALA 2.682 2.755 2.697 4 1 5 89 89 ILE 2.726 2.395 2.566 4 4 8 90 90 GLN 3.196 3.149 3.170 4 5 9 91 91 ALA 2.871 3.382 2.980 4 1 5 92 92 MET 2.078 1.882 1.982 4 4 8 93 93 PRO 1.621 1.286 1.486 4 3 7 94 94 THR 1.411 2.095 1.737 4 3 7 95 95 PHE 1.880 1.426 1.606 4 7 11 96 96 MET 1.490 1.622 1.558 4 4 8 97 97 PHE 1.936 2.624 2.397 4 7 11 98 98 LEU 1.923 1.167 1.591 4 4 8 99 99 LYS 2.058 3.191 2.746 4 5 9 100 100 GLU 1.817 2.567 2.265 4 5 9 101 101 GLY 1.244 .000 1.244 4 0 4 102 102 LYS 1.717 2.169 1.981 4 5 9 103 103 ILE 2.087 1.824 1.960 4 4 8 104 104 LEU 2.645 2.811 2.730 4 4 8 105 105 ASP 2.485 3.269 2.904 4 4 8 106 106 LYS 2.632 3.119 2.913 4 5 9 107 107 VAL 2.211 2.632 2.401 4 3 7 108 108 VAL 2.339 2.482 2.401 4 3 7 109 109 GLY 1.836 .000 1.836 4 0 4 110 110 ALA 1.744 1.089 1.634 4 1 5 111 111 LYS 2.479 3.450 3.057 4 5 9 112 112 LYS 3.043 3.193 3.127 4 5 9 113 113 ASP 3.889 3.435 3.669 4 4 8 114 114 GLU 3.498 4.298 3.963 4 5 9 115 115 LEU 3.173 2.477 2.846 4 4 8 116 116 GLN 4.105 5.234 4.765 4 5 9 117 117 SER 4.262 4.684 4.407 4 2 6 118 118 THR 3.696 3.131 3.465 4 3 7 119 119 ILE 4.123 4.020 4.072 4 4 8 120 120 ALA 4.940 5.247 5.003 4 1 5 121 121 LYS 4.658 4.485 4.563 4 5 9 122 122 HIS 4.478 3.316 3.823 4 6 10 123 123 LEU 5.394 5.818 5.610 4 4 8 124 124 ALA 6.308 5.426 6.099 3 1 4 ENDMDL Model RMS deviations: 3.4866 4.0622 3.7815 495 482 977 MODEL 8 1 1 MET 15.144 18.377 16.838 4 4 8 2 2 GLY 13.332 .000 13.332 4 0 4 3 3 HIS 11.005 13.310 12.439 4 6 10 4 4 HIS 7.778 8.952 8.502 4 6 10 5 5 HIS 6.677 7.499 7.181 4 6 10 6 6 HIS 4.792 6.533 5.898 4 6 10 7 7 HIS 5.615 7.422 6.757 4 6 10 8 8 HIS 3.294 4.896 4.327 4 6 10 9 9 LEU 3.203 4.346 3.818 4 4 8 10 10 GLU 3.471 4.437 4.036 4 5 9 11 11 MET 5.830 8.816 7.473 4 4 8 12 12 ALA 6.956 8.947 7.397 4 1 5 13 13 SER 4.691 3.929 4.451 4 2 6 14 14 GLU 3.476 4.117 3.846 4 5 9 15 15 GLU 3.290 5.529 4.668 4 5 9 16 16 GLY 2.559 .000 2.559 4 0 4 17 17 GLN 1.971 3.628 3.007 4 5 9 18 18 VAL 1.497 1.538 1.515 4 3 7 19 19 ILE 1.699 2.402 2.080 4 4 8 20 20 ALA 1.576 1.147 1.500 4 1 5 21 21 CYS 1.617 1.974 1.744 4 2 6 22 22 HIS 1.944 1.441 1.660 4 6 10 23 23 THR 2.181 2.623 2.380 4 3 7 24 24 VAL 2.417 2.684 2.535 4 3 7 25 25 GLU 2.755 2.686 2.717 4 5 9 26 26 THR 2.479 2.533 2.502 4 3 7 27 27 TRP 2.138 1.769 1.882 4 10 14 28 28 ASN 2.418 2.697 2.561 4 4 8 29 29 GLU 2.762 3.336 3.094 4 5 9 30 30 GLN 2.447 2.663 2.569 4 5 9 31 31 LEU 2.217 1.727 1.987 4 4 8 32 32 GLN 2.660 3.004 2.856 4 5 9 33 33 LYS 2.799 3.338 3.110 4 5 9 34 34 ALA 2.383 2.164 2.341 4 1 5 35 35 ASN 2.380 2.146 2.266 4 4 8 36 36 GLU 2.872 3.200 3.059 4 5 9 37 37 SER 2.780 2.921 2.828 4 2 6 38 38 LYS 2.396 2.455 2.429 4 5 9 39 39 THR 2.160 2.642 2.378 4 3 7 40 40 LEU 1.924 2.017 1.971 4 4 8 41 41 VAL 1.603 2.002 1.785 4 3 7 42 42 VAL 1.307 1.301 1.304 4 3 7 43 43 VAL .704 1.230 .965 4 3 7 44 44 ASP .357 1.265 .930 4 4 8 45 45 PHE .407 1.184 .976 4 7 11 46 46 THR .388 .535 .457 4 3 7 47 47 ALA .521 1.067 .667 4 1 5 48 48 SER .378 1.149 .732 4 2 6 49 49 TRP 1.143 1.551 1.446 4 10 14 50 50 CYS 1.305 1.323 1.311 4 2 6 51 51 GLY 1.975 .000 1.975 4 0 4 52 52 PRO 2.057 2.404 2.212 4 3 7 53 53 CYS 1.427 1.393 1.416 4 2 6 54 54 ARG 1.537 3.421 2.882 4 7 11 55 55 PHE 2.030 2.874 2.599 4 7 11 56 56 ILE 1.890 1.971 1.931 4 4 8 57 57 ALA 1.767 1.582 1.732 4 1 5 58 58 PRO 2.225 2.220 2.223 4 3 7 59 59 PHE 2.319 2.821 2.649 4 7 11 60 60 PHE 2.015 1.595 1.760 4 7 11 61 61 ALA 2.247 2.167 2.231 4 1 5 62 62 ASP 2.518 3.016 2.778 4 4 8 63 63 LEU 2.316 2.106 2.213 4 4 8 64 64 ALA 2.413 2.169 2.366 4 1 5 65 65 LYS 2.797 3.521 3.219 4 5 9 66 66 LYS 2.736 2.570 2.645 4 5 9 67 67 LEU 2.505 2.618 2.562 4 4 8 68 68 PRO 2.607 3.004 2.784 4 3 7 69 69 ASN 2.609 3.637 3.165 4 4 8 70 70 VAL 2.322 1.902 2.152 4 3 7 71 71 LEU 2.000 3.427 2.806 4 4 8 72 72 PHE 1.663 1.838 1.776 4 7 11 73 73 LEU 1.281 1.762 1.541 4 4 8 74 74 LYS 1.080 1.359 1.243 4 5 9 75 75 VAL .842 1.034 .929 4 3 7 76 76 ASP 1.047 1.187 1.119 4 4 8 77 77 THR 1.348 1.135 1.261 4 3 7 78 78 ASP 2.069 1.947 2.009 4 4 8 79 79 GLU 2.123 3.116 2.719 4 5 9 80 80 LEU 1.976 2.930 2.499 4 4 8 81 81 LYS 2.314 6.140 4.830 4 5 9 82 82 SER 2.658 2.841 2.720 4 2 6 83 83 VAL 2.340 2.410 2.371 4 3 7 84 84 ALA 2.208 2.354 2.238 4 1 5 85 85 SER 2.413 2.844 2.565 4 2 6 86 86 ASP 2.174 2.526 2.357 4 4 8 87 87 TRP 1.741 1.217 1.387 4 10 14 88 88 ALA 2.063 2.316 2.116 4 1 5 89 89 ILE 1.888 1.429 1.675 4 4 8 90 90 GLN 2.166 3.246 2.818 4 5 9 91 91 ALA 1.876 2.193 1.944 4 1 5 92 92 MET 1.608 1.263 1.446 4 4 8 93 93 PRO 1.251 1.301 1.272 4 3 7 94 94 THR .839 1.044 .933 4 3 7 95 95 PHE .604 .938 .832 4 7 11 96 96 MET .387 1.838 1.328 4 4 8 97 97 PHE .586 1.423 1.189 4 7 11 98 98 LEU .907 2.568 1.926 4 4 8 99 99 LYS 1.291 2.028 1.739 4 5 9 100 100 GLU 1.611 2.245 1.989 4 5 9 101 101 GLY 1.291 .000 1.291 4 0 4 102 102 LYS 1.117 1.081 1.097 4 5 9 103 103 ILE .817 .980 .902 4 4 8 104 104 LEU .580 .787 .692 4 4 8 105 105 ASP .522 .997 .796 4 4 8 106 106 LYS .707 2.082 1.622 4 5 9 107 107 VAL 1.318 2.002 1.647 4 3 7 108 108 VAL 2.004 2.220 2.099 4 3 7 109 109 GLY 2.284 .000 2.284 4 0 4 110 110 ALA 2.863 2.653 2.822 4 1 5 111 111 LYS 3.092 3.586 3.376 4 5 9 112 112 LYS 3.673 3.693 3.684 4 5 9 113 113 ASP 3.842 4.788 4.341 4 4 8 114 114 GLU 3.220 3.545 3.404 4 5 9 115 115 LEU 2.982 2.764 2.875 4 4 8 116 116 GLN 3.537 4.062 3.838 4 5 9 117 117 SER 3.086 3.512 3.234 4 2 6 118 118 THR 2.390 1.979 2.223 4 3 7 119 119 ILE 2.914 3.310 3.118 4 4 8 120 120 ALA 3.158 3.631 3.258 4 1 5 121 121 LYS 2.394 2.238 2.309 4 5 9 122 122 HIS 2.475 1.770 2.081 4 6 10 123 123 LEU 3.205 4.534 3.926 4 4 8 124 124 ALA 3.464 4.635 3.791 3 1 4 ENDMDL Model RMS deviations: 3.2896 3.9287 3.6190 495 482 977 MODEL 9 1 1 MET 11.938 11.540 11.741 4 4 8 2 2 GLY 10.849 .000 10.849 4 0 4 3 3 HIS 10.409 13.080 12.082 4 6 10 4 4 HIS 8.359 7.945 8.113 4 6 10 5 5 HIS 5.890 6.345 6.167 4 6 10 6 6 HIS 5.109 5.387 5.278 4 6 10 7 7 HIS 3.557 4.645 4.243 4 6 10 8 8 HIS 3.695 5.360 4.764 4 6 10 9 9 LEU 3.304 6.136 4.928 4 4 8 10 10 GLU 4.907 4.102 4.478 4 5 9 11 11 MET 4.415 8.653 6.869 4 4 8 12 12 ALA 4.699 3.426 4.474 4 1 5 13 13 SER 3.990 6.211 4.845 4 2 6 14 14 GLU 2.368 2.185 2.268 4 5 9 15 15 GLU 1.947 2.610 2.338 4 5 9 16 16 GLY 2.062 .000 2.062 4 0 4 17 17 GLN 1.882 2.496 2.244 4 5 9 18 18 VAL 1.784 1.440 1.645 4 3 7 19 19 ILE 1.750 2.306 2.047 4 4 8 20 20 ALA 1.827 1.637 1.790 4 1 5 21 21 CYS 2.042 2.202 2.096 4 2 6 22 22 HIS 2.527 2.368 2.433 4 6 10 23 23 THR 2.679 3.008 2.824 4 3 7 24 24 VAL 2.903 2.987 2.940 4 3 7 25 25 GLU 3.262 4.095 3.748 4 5 9 26 26 THR 2.967 3.137 3.041 4 3 7 27 27 TRP 2.385 1.625 1.874 4 10 14 28 28 ASN 2.625 2.628 2.626 4 4 8 29 29 GLU 2.974 4.312 3.777 4 5 9 30 30 GLN 2.590 2.672 2.636 4 5 9 31 31 LEU 2.140 1.638 1.905 4 4 8 32 32 GLN 2.532 2.497 2.513 4 5 9 33 33 LYS 2.708 2.942 2.841 4 5 9 34 34 ALA 2.137 1.980 2.107 4 1 5 35 35 ASN 1.938 1.793 1.867 4 4 8 36 36 GLU 2.502 2.746 2.641 4 5 9 37 37 SER 2.480 2.876 2.619 4 2 6 38 38 LYS 1.997 2.019 2.009 4 5 9 39 39 THR 1.809 2.324 2.045 4 3 7 40 40 LEU 1.480 1.457 1.469 4 4 8 41 41 VAL .927 1.079 .995 4 3 7 42 42 VAL .734 .765 .747 4 3 7 43 43 VAL .436 .829 .635 4 3 7 44 44 ASP .533 1.465 1.102 4 4 8 45 45 PHE .717 1.504 1.275 4 7 11 46 46 THR .668 .507 .605 4 3 7 47 47 ALA .728 .773 .738 4 1 5 48 48 SER .955 .803 .907 4 2 6 49 49 TRP 1.217 1.047 1.098 4 10 14 50 50 CYS 1.137 .982 1.087 4 2 6 51 51 GLY 1.304 .000 1.304 4 0 4 52 52 PRO 1.259 1.769 1.499 4 3 7 53 53 CYS .762 .884 .804 4 2 6 54 54 ARG .439 2.390 1.925 4 7 11 55 55 PHE .614 .877 .792 4 7 11 56 56 ILE .655 .845 .756 4 4 8 57 57 ALA .836 .698 .810 4 1 5 58 58 PRO 1.264 1.017 1.164 4 3 7 59 59 PHE 1.384 1.814 1.671 4 7 11 60 60 PHE 1.431 1.756 1.645 4 7 11 61 61 ALA 1.630 1.473 1.600 4 1 5 62 62 ASP 1.831 1.816 1.824 4 4 8 63 63 LEU 2.031 1.939 1.985 4 4 8 64 64 ALA 2.237 2.090 2.209 4 1 5 65 65 LYS 2.006 3.181 2.723 4 5 9 66 66 LYS 2.000 2.393 2.227 4 5 9 67 67 LEU 2.343 2.690 2.522 4 4 8 68 68 PRO 2.276 2.078 2.193 4 3 7 69 69 ASN 2.040 3.162 2.661 4 4 8 70 70 VAL 2.355 2.102 2.250 4 3 7 71 71 LEU 1.708 2.361 2.061 4 4 8 72 72 PHE 1.630 2.364 2.126 4 7 11 73 73 LEU 1.218 1.827 1.553 4 4 8 74 74 LYS 1.296 1.370 1.337 4 5 9 75 75 VAL 1.240 1.417 1.319 4 3 7 76 76 ASP 1.453 1.549 1.502 4 4 8 77 77 THR 1.572 1.383 1.494 4 3 7 78 78 ASP 1.698 1.396 1.554 4 4 8 79 79 GLU 2.171 2.222 2.200 4 5 9 80 80 LEU 1.789 1.775 1.782 4 4 8 81 81 LYS 1.929 2.618 2.337 4 5 9 82 82 SER 2.294 3.092 2.588 4 2 6 83 83 VAL 1.820 1.925 1.866 4 3 7 84 84 ALA 1.277 .948 1.218 4 1 5 85 85 SER 1.946 2.522 2.155 4 2 6 86 86 ASP 1.885 2.264 2.083 4 4 8 87 87 TRP 1.407 1.405 1.406 4 10 14 88 88 ALA 1.636 1.749 1.659 4 1 5 89 89 ILE 1.290 1.424 1.359 4 4 8 90 90 GLN 1.318 1.692 1.537 4 5 9 91 91 ALA 1.312 1.374 1.324 4 1 5 92 92 MET 1.231 1.229 1.230 4 4 8 93 93 PRO 1.085 1.105 1.093 4 3 7 94 94 THR .834 1.049 .932 4 3 7 95 95 PHE .600 1.115 .960 4 7 11 96 96 MET .326 .808 .616 4 4 8 97 97 PHE .604 1.624 1.345 4 7 11 98 98 LEU .650 1.213 .973 4 4 8 99 99 LYS .736 1.732 1.381 4 5 9 100 100 GLU .935 1.504 1.282 4 5 9 101 101 GLY .640 .000 .640 4 0 4 102 102 LYS .294 .746 .589 4 5 9 103 103 ILE .665 .855 .766 4 4 8 104 104 LEU 1.150 1.236 1.194 4 4 8 105 105 ASP 1.149 1.900 1.570 4 4 8 106 106 LYS 1.370 2.412 2.017 4 5 9 107 107 VAL 1.285 1.439 1.353 4 3 7 108 108 VAL 1.450 1.630 1.530 4 3 7 109 109 GLY 1.332 .000 1.332 4 0 4 110 110 ALA 1.225 .956 1.176 4 1 5 111 111 LYS 1.468 2.316 1.985 4 5 9 112 112 LYS 1.714 1.887 1.812 4 5 9 113 113 ASP 2.143 2.969 2.589 4 4 8 114 114 GLU 2.006 2.829 2.497 4 5 9 115 115 LEU 1.783 1.371 1.590 4 4 8 116 116 GLN 2.208 2.088 2.142 4 5 9 117 117 SER 2.283 2.494 2.356 4 2 6 118 118 THR 1.950 1.590 1.804 4 3 7 119 119 ILE 2.189 2.082 2.136 4 4 8 120 120 ALA 2.634 2.776 2.663 4 1 5 121 121 LYS 2.503 2.426 2.461 4 5 9 122 122 HIS 2.483 1.892 2.148 4 6 10 123 123 LEU 2.889 2.876 2.882 4 4 8 124 124 ALA 3.417 4.375 3.680 3 1 4 ENDMDL Model RMS deviations: 2.8084 3.2514 3.0350 495 482 977 MODEL 10 1 1 MET 13.070 16.013 14.616 4 4 8 2 2 GLY 10.648 .000 10.648 4 0 4 3 3 HIS 8.841 9.812 9.436 4 6 10 4 4 HIS 6.856 5.661 6.167 4 6 10 5 5 HIS 5.288 8.571 7.434 4 6 10 6 6 HIS 3.334 2.870 3.064 4 6 10 7 7 HIS 2.905 4.610 4.016 4 6 10 8 8 HIS 1.454 4.857 3.873 4 6 10 9 9 LEU 1.412 3.623 2.749 4 4 8 10 10 GLU 1.949 4.589 3.659 4 5 9 11 11 MET 2.053 2.955 2.544 4 4 8 12 12 ALA 2.966 4.375 3.297 4 1 5 13 13 SER 2.167 2.695 2.357 4 2 6 14 14 GLU 2.729 2.146 2.423 4 5 9 15 15 GLU 2.840 4.160 3.633 4 5 9 16 16 GLY 2.504 .000 2.504 4 0 4 17 17 GLN 2.294 3.887 3.276 4 5 9 18 18 VAL 1.874 2.357 2.095 4 3 7 19 19 ILE 1.391 1.582 1.489 4 4 8 20 20 ALA 1.283 1.488 1.326 4 1 5 21 21 CYS 1.183 .996 1.125 4 2 6 22 22 HIS 1.218 1.770 1.573 4 6 10 23 23 THR .785 1.111 .939 4 3 7 24 24 VAL .357 1.090 .762 4 3 7 25 25 GLU .563 1.711 1.329 4 5 9 26 26 THR .832 1.082 .947 4 3 7 27 27 TRP .637 .283 .416 4 10 14 28 28 ASN 1.105 1.054 1.079 4 4 8 29 29 GLU 1.629 2.511 2.164 4 5 9 30 30 GLN 1.692 2.139 1.953 4 5 9 31 31 LEU 1.812 1.221 1.545 4 4 8 32 32 GLN 2.627 2.697 2.666 4 5 9 33 33 LYS 2.888 2.636 2.751 4 5 9 34 34 ALA 2.619 2.127 2.528 4 1 5 35 35 ASN 3.068 2.947 3.008 4 4 8 36 36 GLU 3.855 3.663 3.750 4 5 9 37 37 SER 3.663 3.902 3.745 4 2 6 38 38 LYS 3.218 4.860 4.210 4 5 9 39 39 THR 2.122 2.717 2.395 4 3 7 40 40 LEU .953 2.190 1.689 4 4 8 41 41 VAL .441 .412 .429 4 3 7 42 42 VAL .376 .284 .340 4 3 7 43 43 VAL .498 .691 .589 4 3 7 44 44 ASP .783 .964 .878 4 4 8 45 45 PHE .849 1.170 1.065 4 7 11 46 46 THR 1.326 1.147 1.252 4 3 7 47 47 ALA 1.749 1.872 1.775 4 1 5 48 48 SER 1.986 2.200 2.060 4 2 6 49 49 TRP 2.264 2.062 2.121 4 10 14 50 50 CYS 2.221 2.119 2.187 4 2 6 51 51 GLY 2.259 .000 2.259 4 0 4 52 52 PRO 1.878 1.945 1.907 4 3 7 53 53 CYS 1.800 1.909 1.837 4 2 6 54 54 ARG 2.004 2.855 2.578 4 7 11 55 55 PHE 1.725 1.529 1.603 4 7 11 56 56 ILE 1.619 1.629 1.624 4 4 8 57 57 ALA 1.668 1.815 1.698 4 1 5 58 58 PRO 1.850 2.091 1.957 4 3 7 59 59 PHE 1.610 1.895 1.796 4 7 11 60 60 PHE 1.262 1.319 1.299 4 7 11 61 61 ALA 1.700 1.827 1.726 4 1 5 62 62 ASP 2.112 2.841 2.503 4 4 8 63 63 LEU 1.767 1.693 1.730 4 4 8 64 64 ALA 1.895 1.613 1.842 4 1 5 65 65 LYS 2.494 2.832 2.687 4 5 9 66 66 LYS 2.358 2.782 2.602 4 5 9 67 67 LEU 2.144 2.016 2.081 4 4 8 68 68 PRO 2.357 2.976 2.640 4 3 7 69 69 ASN 1.897 2.396 2.161 4 4 8 70 70 VAL 1.484 1.400 1.448 4 3 7 71 71 LEU 1.120 2.297 1.807 4 4 8 72 72 PHE .974 1.409 1.268 4 7 11 73 73 LEU .764 .618 .695 4 4 8 74 74 LYS 1.138 2.713 2.160 4 5 9 75 75 VAL 1.341 1.126 1.254 4 3 7 76 76 ASP 1.626 1.966 1.804 4 4 8 77 77 THR 1.856 1.666 1.777 4 3 7 78 78 ASP 2.267 2.687 2.486 4 4 8 79 79 GLU 1.642 2.472 2.143 4 5 9 80 80 LEU 1.398 1.731 1.573 4 4 8 81 81 LYS 1.571 1.861 1.738 4 5 9 82 82 SER 1.452 1.779 1.568 4 2 6 83 83 VAL 1.217 .969 1.117 4 3 7 84 84 ALA 1.280 1.311 1.286 4 1 5 85 85 SER 1.346 1.314 1.335 4 2 6 86 86 ASP 1.147 1.437 1.300 4 4 8 87 87 TRP 1.020 .575 .730 4 10 14 88 88 ALA 1.205 1.216 1.207 4 1 5 89 89 ILE 1.313 1.400 1.357 4 4 8 90 90 GLN 1.510 2.124 1.876 4 5 9 91 91 ALA 1.492 1.589 1.512 4 1 5 92 92 MET 1.195 1.050 1.125 4 4 8 93 93 PRO .892 .786 .848 4 3 7 94 94 THR .793 1.023 .899 4 3 7 95 95 PHE .644 .809 .753 4 7 11 96 96 MET .442 .765 .625 4 4 8 97 97 PHE .721 1.173 1.032 4 7 11 98 98 LEU .869 1.078 .979 4 4 8 99 99 LYS 1.146 1.423 1.307 4 5 9 100 100 GLU 1.140 3.007 2.366 4 5 9 101 101 GLY 1.043 .000 1.043 4 0 4 102 102 LYS 1.048 1.871 1.559 4 5 9 103 103 ILE 1.018 .918 .969 4 4 8 104 104 LEU .986 1.123 1.057 4 4 8 105 105 ASP 1.013 1.851 1.492 4 4 8 106 106 LYS .885 1.711 1.405 4 5 9 107 107 VAL .779 .739 .762 4 3 7 108 108 VAL .994 1.252 1.112 4 3 7 109 109 GLY .875 .000 .875 4 0 4 110 110 ALA .890 1.066 .928 4 1 5 111 111 LYS .437 1.450 1.120 4 5 9 112 112 LYS .261 1.211 .919 4 5 9 113 113 ASP .354 1.229 .904 4 4 8 114 114 GLU .513 1.127 .907 4 5 9 115 115 LEU .437 .537 .490 4 4 8 116 116 GLN .941 1.799 1.480 4 5 9 117 117 SER 1.058 1.226 1.116 4 2 6 118 118 THR .935 .722 .851 4 3 7 119 119 ILE 1.205 1.217 1.211 4 4 8 120 120 ALA 1.571 1.646 1.586 4 1 5 121 121 LYS 1.472 1.493 1.483 4 5 9 122 122 HIS 1.545 .934 1.216 4 6 10 123 123 LEU 1.955 2.435 2.208 4 4 8 124 124 ALA 2.945 2.008 2.741 3 1 4 ENDMDL Model RMS deviations: 2.5138 3.0274 2.7791 495 482 977 MODEL 11 1 1 MET 13.574 15.520 14.579 4 4 8 2 2 GLY 10.985 .000 10.985 4 0 4 3 3 HIS 8.353 11.517 10.368 4 6 10 4 4 HIS 6.704 3.952 5.230 4 6 10 5 5 HIS 6.072 8.178 7.408 4 6 10 6 6 HIS 4.153 6.211 5.481 4 6 10 7 7 HIS 2.782 4.423 3.851 4 6 10 8 8 HIS 2.111 3.169 2.794 4 6 10 9 9 LEU 1.772 3.168 2.567 4 4 8 10 10 GLU 3.279 5.982 4.966 4 5 9 11 11 MET 2.363 6.423 4.839 4 4 8 12 12 ALA 2.007 1.365 1.896 4 1 5 13 13 SER 1.590 2.942 2.138 4 2 6 14 14 GLU 3.147 5.852 4.840 4 5 9 15 15 GLU 2.043 3.723 3.091 4 5 9 16 16 GLY 1.792 .000 1.792 4 0 4 17 17 GLN 1.728 2.421 2.141 4 5 9 18 18 VAL 1.513 1.225 1.397 4 3 7 19 19 ILE 1.533 2.619 2.146 4 4 8 20 20 ALA 1.609 1.404 1.570 4 1 5 21 21 CYS 1.817 1.899 1.845 4 2 6 22 22 HIS 2.253 2.050 2.134 4 6 10 23 23 THR 2.240 2.657 2.427 4 3 7 24 24 VAL 2.163 2.370 2.254 4 3 7 25 25 GLU 2.374 1.884 2.116 4 5 9 26 26 THR 2.215 2.264 2.236 4 3 7 27 27 TRP 1.962 1.691 1.773 4 10 14 28 28 ASN 2.189 2.372 2.282 4 4 8 29 29 GLU 2.439 2.695 2.584 4 5 9 30 30 GLN 2.173 1.874 2.012 4 5 9 31 31 LEU 2.102 1.725 1.923 4 4 8 32 32 GLN 2.568 2.304 2.425 4 5 9 33 33 LYS 2.626 2.286 2.443 4 5 9 34 34 ALA 2.238 2.000 2.192 4 1 5 35 35 ASN 2.292 2.223 2.258 4 4 8 36 36 GLU 2.818 3.210 3.042 4 5 9 37 37 SER 2.720 3.119 2.859 4 2 6 38 38 LYS 2.306 2.445 2.384 4 5 9 39 39 THR 2.018 2.330 2.157 4 3 7 40 40 LEU 1.621 1.542 1.582 4 4 8 41 41 VAL 1.053 1.238 1.136 4 3 7 42 42 VAL .781 1.000 .882 4 3 7 43 43 VAL .290 .467 .376 4 3 7 44 44 ASP .203 .866 .629 4 4 8 45 45 PHE .350 1.115 .914 4 7 11 46 46 THR .458 .449 .454 4 3 7 47 47 ALA .611 .833 .661 4 1 5 48 48 SER .814 1.142 .936 4 2 6 49 49 TRP .989 1.026 1.016 4 10 14 50 50 CYS .982 .962 .975 4 2 6 51 51 GLY 1.074 .000 1.074 4 0 4 52 52 PRO .945 1.209 1.067 4 3 7 53 53 CYS .602 .871 .703 4 2 6 54 54 ARG .507 .991 .848 4 7 11 55 55 PHE .708 1.484 1.259 4 7 11 56 56 ILE .624 .794 .714 4 4 8 57 57 ALA .577 .346 .539 4 1 5 58 58 PRO 1.075 1.020 1.052 4 3 7 59 59 PHE 1.115 1.768 1.562 4 7 11 60 60 PHE .836 1.451 1.263 4 7 11 61 61 ALA 1.318 1.335 1.321 4 1 5 62 62 ASP 1.780 2.361 2.091 4 4 8 63 63 LEU 1.570 1.378 1.477 4 4 8 64 64 ALA 1.642 1.427 1.601 4 1 5 65 65 LYS 2.196 2.423 2.325 4 5 9 66 66 LYS 2.438 2.884 2.695 4 5 9 67 67 LEU 2.184 2.145 2.164 4 4 8 68 68 PRO 2.766 3.262 2.989 4 3 7 69 69 ASN 2.492 2.496 2.494 4 4 8 70 70 VAL 1.727 1.612 1.678 4 3 7 71 71 LEU 1.390 1.930 1.682 4 4 8 72 72 PHE 1.261 1.691 1.548 4 7 11 73 73 LEU .944 1.391 1.189 4 4 8 74 74 LYS 1.013 1.967 1.614 4 5 9 75 75 VAL .874 .948 .907 4 3 7 76 76 ASP 1.470 1.663 1.569 4 4 8 77 77 THR 1.793 1.537 1.688 4 3 7 78 78 ASP 2.281 2.547 2.418 4 4 8 79 79 GLU 2.434 2.898 2.702 4 5 9 80 80 LEU 2.325 2.771 2.558 4 4 8 81 81 LYS 2.511 2.904 2.736 4 5 9 82 82 SER 2.645 3.182 2.835 4 2 6 83 83 VAL 2.291 2.151 2.232 4 3 7 84 84 ALA 2.257 2.125 2.231 4 1 5 85 85 SER 2.542 2.858 2.651 4 2 6 86 86 ASP 2.435 2.779 2.613 4 4 8 87 87 TRP 1.974 1.671 1.763 4 10 14 88 88 ALA 2.086 2.370 2.146 4 1 5 89 89 ILE 2.195 1.697 1.962 4 4 8 90 90 GLN 2.432 4.449 3.691 4 5 9 91 91 ALA 1.913 2.327 2.003 4 1 5 92 92 MET 1.425 1.401 1.413 4 4 8 93 93 PRO .906 1.009 .952 4 3 7 94 94 THR .522 .716 .613 4 3 7 95 95 PHE .496 1.686 1.378 4 7 11 96 96 MET .432 1.455 1.073 4 4 8 97 97 PHE .511 1.783 1.455 4 7 11 98 98 LEU .807 1.749 1.362 4 4 8 99 99 LYS 1.103 1.406 1.280 4 5 9 100 100 GLU 1.609 1.763 1.696 4 5 9 101 101 GLY 1.428 .000 1.428 4 0 4 102 102 LYS .726 1.574 1.269 4 5 9 103 103 ILE .471 .986 .773 4 4 8 104 104 LEU .680 .956 .830 4 4 8 105 105 ASP .460 1.948 1.416 4 4 8 106 106 LYS .568 1.020 .849 4 5 9 107 107 VAL .755 1.071 .904 4 3 7 108 108 VAL .989 .987 .988 4 3 7 109 109 GLY 1.308 .000 1.308 4 0 4 110 110 ALA 1.602 2.067 1.705 4 1 5 111 111 LYS 1.447 3.260 2.614 4 5 9 112 112 LYS 1.553 2.320 2.015 4 5 9 113 113 ASP 1.310 1.855 1.606 4 4 8 114 114 GLU 1.017 1.010 1.013 4 5 9 115 115 LEU 1.056 1.133 1.095 4 4 8 116 116 GLN 1.074 1.943 1.615 4 5 9 117 117 SER .953 .942 .949 4 2 6 118 118 THR .939 .960 .948 4 3 7 119 119 ILE 1.028 1.193 1.113 4 4 8 120 120 ALA 1.064 1.114 1.074 4 1 5 121 121 LYS .972 .784 .873 4 5 9 122 122 HIS 1.042 .924 .973 4 6 10 123 123 LEU 1.222 1.783 1.528 4 4 8 124 124 ALA .971 2.029 1.318 3 1 4 ENDMDL Model RMS deviations: 2.5741 3.1749 2.8862 495 482 977 MODEL 12 1 1 MET 13.669 14.944 14.321 4 4 8 2 2 GLY 10.851 .000 10.851 4 0 4 3 3 HIS 8.097 10.709 9.749 4 6 10 4 4 HIS 6.288 3.870 4.980 4 6 10 5 5 HIS 5.473 8.095 7.162 4 6 10 6 6 HIS 4.312 7.374 6.330 4 6 10 7 7 HIS 2.025 3.934 3.305 4 6 10 8 8 HIS 1.809 5.801 4.636 4 6 10 9 9 LEU 3.036 2.412 2.742 4 4 8 10 10 GLU 3.378 7.438 5.984 4 5 9 11 11 MET 2.104 3.147 2.677 4 4 8 12 12 ALA 2.011 2.800 2.192 4 1 5 13 13 SER 2.757 4.544 3.457 4 2 6 14 14 GLU 1.870 1.966 1.924 4 5 9 15 15 GLU 2.371 3.602 3.116 4 5 9 16 16 GLY 2.644 .000 2.644 4 0 4 17 17 GLN 2.301 2.647 2.499 4 5 9 18 18 VAL 2.132 2.477 2.286 4 3 7 19 19 ILE 1.856 2.211 2.041 4 4 8 20 20 ALA 1.727 1.895 1.762 4 1 5 21 21 CYS 1.465 1.284 1.407 4 2 6 22 22 HIS 1.454 1.759 1.644 4 6 10 23 23 THR 1.194 1.282 1.232 4 3 7 24 24 VAL .975 1.125 1.042 4 3 7 25 25 GLU .887 1.373 1.182 4 5 9 26 26 THR 1.025 1.161 1.085 4 3 7 27 27 TRP .939 1.063 1.029 4 10 14 28 28 ASN .639 .663 .651 4 4 8 29 29 GLU .989 1.657 1.400 4 5 9 30 30 GLN 1.273 1.535 1.424 4 5 9 31 31 LEU 1.172 .972 1.077 4 4 8 32 32 GLN 1.297 1.315 1.307 4 5 9 33 33 LYS 1.809 1.939 1.882 4 5 9 34 34 ALA 2.000 1.840 1.969 4 1 5 35 35 ASN 2.014 1.875 1.946 4 4 8 36 36 GLU 2.213 4.026 3.344 4 5 9 37 37 SER 2.797 2.817 2.804 4 2 6 38 38 LYS 2.953 3.736 3.410 4 5 9 39 39 THR 2.501 2.674 2.577 4 3 7 40 40 LEU 2.356 3.543 3.009 4 4 8 41 41 VAL 1.781 1.536 1.681 4 3 7 42 42 VAL 1.465 1.643 1.544 4 3 7 43 43 VAL .866 1.144 .995 4 3 7 44 44 ASP .499 1.031 .810 4 4 8 45 45 PHE .599 1.148 .985 4 7 11 46 46 THR 1.774 1.744 1.761 4 3 7 47 47 ALA 3.173 3.424 3.225 4 1 5 48 48 SER 4.616 4.822 4.685 4 2 6 49 49 TRP 4.813 5.975 5.667 4 10 14 50 50 CYS 3.539 2.770 3.302 4 2 6 51 51 GLY 2.509 .000 2.509 4 0 4 52 52 PRO 2.040 2.180 2.101 4 3 7 53 53 CYS 2.102 2.517 2.249 4 2 6 54 54 ARG 1.910 3.444 2.979 4 7 11 55 55 PHE 1.536 1.347 1.419 4 7 11 56 56 ILE 1.286 .980 1.143 4 4 8 57 57 ALA 1.666 1.820 1.698 4 1 5 58 58 PRO 1.995 2.102 2.041 4 3 7 59 59 PHE 1.664 1.505 1.565 4 7 11 60 60 PHE 1.590 1.497 1.532 4 7 11 61 61 ALA 2.046 2.121 2.061 4 1 5 62 62 ASP 2.290 2.509 2.402 4 4 8 63 63 LEU 2.172 1.869 2.027 4 4 8 64 64 ALA 2.283 2.287 2.284 4 1 5 65 65 LYS 2.405 3.047 2.780 4 5 9 66 66 LYS 2.204 1.547 1.868 4 5 9 67 67 LEU 2.660 3.428 3.068 4 4 8 68 68 PRO 2.815 1.865 2.454 4 3 7 69 69 ASN 3.057 4.498 3.846 4 4 8 70 70 VAL 3.154 3.121 3.140 4 3 7 71 71 LEU 2.540 3.351 2.973 4 4 8 72 72 PHE 1.809 2.312 2.143 4 7 11 73 73 LEU .996 1.129 1.065 4 4 8 74 74 LYS 1.110 3.254 2.536 4 5 9 75 75 VAL 1.194 .920 1.085 4 3 7 76 76 ASP 1.838 2.522 2.207 4 4 8 77 77 THR 2.200 2.602 2.381 4 3 7 78 78 ASP 2.981 3.413 3.204 4 4 8 79 79 GLU 2.945 4.480 3.873 4 5 9 80 80 LEU 2.424 2.185 2.308 4 4 8 81 81 LYS 2.534 3.624 3.186 4 5 9 82 82 SER 2.398 2.831 2.551 4 2 6 83 83 VAL 2.051 2.128 2.084 4 3 7 84 84 ALA 2.195 2.127 2.182 4 1 5 85 85 SER 2.652 3.397 2.921 4 2 6 86 86 ASP 2.456 2.549 2.503 4 4 8 87 87 TRP 2.203 1.749 1.890 4 10 14 88 88 ALA 2.591 2.979 2.673 4 1 5 89 89 ILE 2.269 1.667 1.991 4 4 8 90 90 GLN 2.920 3.502 3.256 4 5 9 91 91 ALA 2.150 2.544 2.235 4 1 5 92 92 MET 1.599 2.318 1.991 4 4 8 93 93 PRO 1.056 1.129 1.088 4 3 7 94 94 THR .811 1.303 1.050 4 3 7 95 95 PHE .870 .636 .730 4 7 11 96 96 MET 1.219 1.778 1.524 4 4 8 97 97 PHE 1.687 1.557 1.606 4 7 11 98 98 LEU 2.141 1.682 1.925 4 4 8 99 99 LYS 2.807 3.301 3.091 4 5 9 100 100 GLU 2.829 3.885 3.456 4 5 9 101 101 GLY 2.414 .000 2.414 4 0 4 102 102 LYS 2.746 3.766 3.351 4 5 9 103 103 ILE 2.840 2.697 2.769 4 4 8 104 104 LEU 2.660 2.954 2.811 4 4 8 105 105 ASP 2.096 2.582 2.351 4 4 8 106 106 LYS 1.885 3.138 2.655 4 5 9 107 107 VAL 1.550 1.981 1.748 4 3 7 108 108 VAL 1.472 2.084 1.761 4 3 7 109 109 GLY 1.032 .000 1.032 4 0 4 110 110 ALA .765 .679 .749 4 1 5 111 111 LYS .417 .655 .562 4 5 9 112 112 LYS .341 1.379 1.053 4 5 9 113 113 ASP .282 1.095 .799 4 4 8 114 114 GLU .705 1.061 .920 4 5 9 115 115 LEU .871 .738 .807 4 4 8 116 116 GLN 1.280 1.745 1.556 4 5 9 117 117 SER 1.478 1.570 1.510 4 2 6 118 118 THR 1.599 1.141 1.421 4 3 7 119 119 ILE 2.040 2.032 2.036 4 4 8 120 120 ALA 2.462 2.292 2.429 4 1 5 121 121 LYS 2.643 2.747 2.701 4 5 9 122 122 HIS 2.919 2.276 2.553 4 6 10 123 123 LEU 3.291 3.511 3.403 4 4 8 124 124 ALA 4.243 4.126 4.214 3 1 4 ENDMDL Model RMS deviations: 2.8572 3.4670 3.1727 495 482 977 MODEL 13 1 1 MET 13.482 16.073 14.834 4 4 8 2 2 GLY 11.621 .000 11.621 4 0 4 3 3 HIS 8.816 11.028 10.201 4 6 10 4 4 HIS 6.961 5.013 5.870 4 6 10 5 5 HIS 4.618 8.171 6.971 4 6 10 6 6 HIS 3.796 1.885 2.810 4 6 10 7 7 HIS 2.335 5.728 4.676 4 6 10 8 8 HIS 2.485 5.229 4.344 4 6 10 9 9 LEU 3.343 5.281 4.420 4 4 8 10 10 GLU 2.825 6.048 4.886 4 5 9 11 11 MET 2.599 2.275 2.443 4 4 8 12 12 ALA 2.441 4.363 2.928 4 1 5 13 13 SER 1.976 1.483 1.827 4 2 6 14 14 GLU 2.033 2.700 2.426 4 5 9 15 15 GLU 2.133 2.255 2.201 4 5 9 16 16 GLY 1.991 .000 1.991 4 0 4 17 17 GLN 1.851 2.274 2.097 4 5 9 18 18 VAL 1.888 1.468 1.721 4 3 7 19 19 ILE 2.087 2.343 2.219 4 4 8 20 20 ALA 2.425 2.344 2.409 4 1 5 21 21 CYS 2.279 1.987 2.186 4 2 6 22 22 HIS 2.634 2.911 2.803 4 6 10 23 23 THR 2.188 2.531 2.341 4 3 7 24 24 VAL 1.697 2.106 1.883 4 3 7 25 25 GLU 1.469 1.284 1.369 4 5 9 26 26 THR 1.534 1.900 1.700 4 3 7 27 27 TRP 1.281 1.178 1.208 4 10 14 28 28 ASN 1.022 .887 .957 4 4 8 29 29 GLU 1.398 2.049 1.789 4 5 9 30 30 GLN 1.478 1.766 1.644 4 5 9 31 31 LEU 1.108 .659 .912 4 4 8 32 32 GLN 1.341 1.311 1.324 4 5 9 33 33 LYS 1.925 3.312 2.782 4 5 9 34 34 ALA 1.886 1.700 1.850 4 1 5 35 35 ASN 1.804 1.476 1.648 4 4 8 36 36 GLU 2.272 2.925 2.655 4 5 9 37 37 SER 2.699 2.884 2.762 4 2 6 38 38 LYS 2.684 3.141 2.947 4 5 9 39 39 THR 2.447 2.750 2.581 4 3 7 40 40 LEU 2.271 2.441 2.358 4 4 8 41 41 VAL 1.346 .839 1.157 4 3 7 42 42 VAL .916 1.589 1.250 4 3 7 43 43 VAL .221 .484 .358 4 3 7 44 44 ASP .779 .834 .807 4 4 8 45 45 PHE 1.087 1.502 1.366 4 7 11 46 46 THR 1.437 1.371 1.409 4 3 7 47 47 ALA 1.741 1.827 1.759 4 1 5 48 48 SER 2.095 3.331 2.574 4 2 6 49 49 TRP 2.325 2.311 2.315 4 10 14 50 50 CYS 2.038 1.795 1.960 4 2 6 51 51 GLY 1.799 .000 1.799 4 0 4 52 52 PRO 1.213 1.583 1.383 4 3 7 53 53 CYS 1.096 1.397 1.205 4 2 6 54 54 ARG 1.475 2.817 2.417 4 7 11 55 55 PHE 1.141 1.252 1.213 4 7 11 56 56 ILE .947 .392 .725 4 4 8 57 57 ALA 1.592 1.822 1.641 4 1 5 58 58 PRO 2.046 2.081 2.061 4 3 7 59 59 PHE 1.719 1.872 1.818 4 7 11 60 60 PHE 1.423 1.620 1.551 4 7 11 61 61 ALA 1.767 1.830 1.779 4 1 5 62 62 ASP 1.845 2.533 2.216 4 4 8 63 63 LEU 1.732 3.649 2.856 4 4 8 64 64 ALA 1.327 1.148 1.293 4 1 5 65 65 LYS 1.827 1.690 1.752 4 5 9 66 66 LYS 1.941 2.293 2.143 4 5 9 67 67 LEU 2.221 2.316 2.269 4 4 8 68 68 PRO 2.079 1.510 1.857 4 3 7 69 69 ASN 2.502 5.622 4.352 4 4 8 70 70 VAL 2.407 2.032 2.254 4 3 7 71 71 LEU 1.763 2.561 2.198 4 4 8 72 72 PHE 1.501 1.680 1.617 4 7 11 73 73 LEU 1.246 1.540 1.401 4 4 8 74 74 LYS 1.716 1.649 1.679 4 5 9 75 75 VAL 1.822 1.808 1.816 4 3 7 76 76 ASP 2.106 2.268 2.189 4 4 8 77 77 THR 2.285 1.978 2.159 4 3 7 78 78 ASP 2.634 3.218 2.941 4 4 8 79 79 GLU 2.480 2.962 2.758 4 5 9 80 80 LEU 2.180 2.822 2.521 4 4 8 81 81 LYS 2.353 3.967 3.347 4 5 9 82 82 SER 2.232 2.862 2.460 4 2 6 83 83 VAL 1.585 1.332 1.482 4 3 7 84 84 ALA 1.661 1.709 1.670 4 1 5 85 85 SER 2.168 2.429 2.259 4 2 6 86 86 ASP 1.638 1.530 1.585 4 4 8 87 87 TRP 1.487 .736 1.009 4 10 14 88 88 ALA 2.142 2.434 2.203 4 1 5 89 89 ILE 2.033 1.905 1.970 4 4 8 90 90 GLN 2.449 3.031 2.788 4 5 9 91 91 ALA 1.946 2.162 1.991 4 1 5 92 92 MET 1.825 1.830 1.828 4 4 8 93 93 PRO 1.370 1.432 1.397 4 3 7 94 94 THR .885 1.242 1.053 4 3 7 95 95 PHE .686 1.419 1.205 4 7 11 96 96 MET .770 1.025 .907 4 4 8 97 97 PHE 1.460 1.962 1.796 4 7 11 98 98 LEU 1.764 1.106 1.472 4 4 8 99 99 LYS 2.212 2.950 2.648 4 5 9 100 100 GLU 2.201 3.020 2.687 4 5 9 101 101 GLY 1.729 .000 1.729 4 0 4 102 102 LYS 1.988 1.765 1.867 4 5 9 103 103 ILE 2.098 1.803 1.956 4 4 8 104 104 LEU 2.276 2.552 2.418 4 4 8 105 105 ASP 1.918 2.694 2.339 4 4 8 106 106 LYS 1.759 1.852 1.812 4 5 9 107 107 VAL 1.422 1.539 1.473 4 3 7 108 108 VAL 1.605 1.803 1.693 4 3 7 109 109 GLY 1.320 .000 1.320 4 0 4 110 110 ALA 1.035 .913 1.012 4 1 5 111 111 LYS .984 1.812 1.501 4 5 9 112 112 LYS 1.138 1.088 1.111 4 5 9 113 113 ASP 1.842 2.536 2.216 4 4 8 114 114 GLU 1.955 2.959 2.562 4 5 9 115 115 LEU 1.777 1.232 1.529 4 4 8 116 116 GLN 2.399 2.480 2.444 4 5 9 117 117 SER 2.641 2.778 2.687 4 2 6 118 118 THR 2.372 1.803 2.147 4 3 7 119 119 ILE 2.832 2.640 2.738 4 4 8 120 120 ALA 3.459 3.490 3.465 4 1 5 121 121 LYS 3.427 3.234 3.321 4 5 9 122 122 HIS 3.601 2.649 3.065 4 6 10 123 123 LEU 4.192 4.214 4.203 4 4 8 124 124 ALA 4.737 5.075 4.824 3 1 4 ENDMDL Model RMS deviations: 2.7912 3.2840 3.0443 495 482 977 MODEL 14 1 1 MET 11.779 12.601 12.197 4 4 8 2 2 GLY 8.650 .000 8.650 4 0 4 3 3 HIS 6.643 4.706 5.563 4 6 10 4 4 HIS 4.200 5.936 5.310 4 6 10 5 5 HIS 3.281 3.745 3.567 4 6 10 6 6 HIS 1.953 5.077 4.122 4 6 10 7 7 HIS 1.516 3.571 2.927 4 6 10 8 8 HIS 2.122 5.457 4.435 4 6 10 9 9 LEU 2.105 5.509 4.170 4 4 8 10 10 GLU 1.611 5.092 3.945 4 5 9 11 11 MET 1.050 3.911 2.863 4 4 8 12 12 ALA 1.667 2.672 1.911 4 1 5 13 13 SER 1.058 2.100 1.489 4 2 6 14 14 GLU 2.681 4.985 4.123 4 5 9 15 15 GLU 1.098 1.609 1.405 4 5 9 16 16 GLY 1.169 .000 1.169 4 0 4 17 17 GLN 1.230 1.879 1.623 4 5 9 18 18 VAL 1.128 1.262 1.188 4 3 7 19 19 ILE 1.059 1.588 1.350 4 4 8 20 20 ALA 1.008 .976 1.002 4 1 5 21 21 CYS 1.001 1.205 1.073 4 2 6 22 22 HIS 1.325 1.462 1.409 4 6 10 23 23 THR 1.521 2.117 1.801 4 3 7 24 24 VAL 1.718 2.395 2.036 4 3 7 25 25 GLU 2.151 3.621 3.056 4 5 9 26 26 THR 1.710 1.887 1.788 4 3 7 27 27 TRP 1.169 .814 .930 4 10 14 28 28 ASN 1.500 1.810 1.662 4 4 8 29 29 GLU 1.762 2.284 2.068 4 5 9 30 30 GLN 1.381 1.687 1.559 4 5 9 31 31 LEU 1.064 .787 .936 4 4 8 32 32 GLN 1.412 2.534 2.110 4 5 9 33 33 LYS 1.532 2.790 2.317 4 5 9 34 34 ALA 1.002 .886 .980 4 1 5 35 35 ASN .757 1.050 .915 4 4 8 36 36 GLU 1.276 1.239 1.256 4 5 9 37 37 SER 1.306 1.507 1.376 4 2 6 38 38 LYS .942 .829 .881 4 5 9 39 39 THR .896 1.272 1.073 4 3 7 40 40 LEU .971 2.082 1.624 4 4 8 41 41 VAL .704 1.169 .932 4 3 7 42 42 VAL .714 .943 .820 4 3 7 43 43 VAL .492 .432 .468 4 3 7 44 44 ASP .415 1.194 .894 4 4 8 45 45 PHE .517 1.074 .911 4 7 11 46 46 THR .423 .365 .399 4 3 7 47 47 ALA .608 .992 .701 4 1 5 48 48 SER .633 .826 .703 4 2 6 49 49 TRP .890 1.489 1.345 4 10 14 50 50 CYS .807 .751 .788 4 2 6 51 51 GLY 1.087 .000 1.087 4 0 4 52 52 PRO 1.137 1.574 1.342 4 3 7 53 53 CYS .992 1.189 1.062 4 2 6 54 54 ARG 1.086 1.834 1.603 4 7 11 55 55 PHE 1.132 1.707 1.524 4 7 11 56 56 ILE .979 1.245 1.120 4 4 8 57 57 ALA .631 .426 .596 4 1 5 58 58 PRO .843 .715 .791 4 3 7 59 59 PHE 1.180 1.907 1.680 4 7 11 60 60 PHE 1.160 .988 1.054 4 7 11 61 61 ALA 1.116 .974 1.089 4 1 5 62 62 ASP 1.332 1.568 1.455 4 4 8 63 63 LEU 1.523 1.811 1.673 4 4 8 64 64 ALA 1.544 1.427 1.521 4 1 5 65 65 LYS 1.508 1.148 1.320 4 5 9 66 66 LYS 1.658 2.173 1.961 4 5 9 67 67 LEU 1.729 2.146 1.949 4 4 8 68 68 PRO 1.609 1.708 1.652 4 3 7 69 69 ASN 1.976 3.054 2.572 4 4 8 70 70 VAL 1.949 1.871 1.916 4 3 7 71 71 LEU 1.493 2.394 1.995 4 4 8 72 72 PHE 1.166 1.607 1.462 4 7 11 73 73 LEU .756 1.533 1.208 4 4 8 74 74 LYS .608 1.717 1.343 4 5 9 75 75 VAL .305 .558 .432 4 3 7 76 76 ASP .549 .856 .719 4 4 8 77 77 THR 1.136 1.128 1.133 4 3 7 78 78 ASP 1.989 2.021 2.005 4 4 8 79 79 GLU 2.019 3.467 2.914 4 5 9 80 80 LEU 1.295 1.857 1.601 4 4 8 81 81 LYS 1.063 1.053 1.057 4 5 9 82 82 SER .839 .786 .822 4 2 6 83 83 VAL .797 .869 .829 4 3 7 84 84 ALA .724 .764 .732 4 1 5 85 85 SER .701 1.016 .820 4 2 6 86 86 ASP .739 1.099 .937 4 4 8 87 87 TRP .822 .576 .656 4 10 14 88 88 ALA .759 .868 .782 4 1 5 89 89 ILE .822 .805 .813 4 4 8 90 90 GLN 1.023 1.987 1.630 4 5 9 91 91 ALA .924 1.091 .960 4 1 5 92 92 MET 1.041 .848 .949 4 4 8 93 93 PRO .864 .916 .887 4 3 7 94 94 THR .701 .781 .736 4 3 7 95 95 PHE .822 .845 .837 4 7 11 96 96 MET .814 1.740 1.358 4 4 8 97 97 PHE .761 1.265 1.109 4 7 11 98 98 LEU .759 1.135 .965 4 4 8 99 99 LYS .730 .987 .882 4 5 9 100 100 GLU .604 1.094 .909 4 5 9 101 101 GLY .616 .000 .616 4 0 4 102 102 LYS .729 1.344 1.114 4 5 9 103 103 ILE .855 1.332 1.119 4 4 8 104 104 LEU .985 .954 .970 4 4 8 105 105 ASP .799 1.703 1.330 4 4 8 106 106 LYS .870 1.717 1.405 4 5 9 107 107 VAL .955 .861 .916 4 3 7 108 108 VAL 1.142 1.167 1.153 4 3 7 109 109 GLY 1.363 .000 1.363 4 0 4 110 110 ALA 1.568 1.741 1.604 4 1 5 111 111 LYS 1.388 2.141 1.845 4 5 9 112 112 LYS 1.410 2.131 1.846 4 5 9 113 113 ASP 1.342 1.640 1.498 4 4 8 114 114 GLU 1.348 1.931 1.697 4 5 9 115 115 LEU 1.245 1.154 1.200 4 4 8 116 116 GLN 1.329 1.080 1.197 4 5 9 117 117 SER 1.386 1.424 1.399 4 2 6 118 118 THR 1.254 1.132 1.203 4 3 7 119 119 ILE 1.264 1.326 1.295 4 4 8 120 120 ALA 1.447 1.453 1.448 4 1 5 121 121 LYS 1.512 1.750 1.649 4 5 9 122 122 HIS 1.462 1.319 1.378 4 6 10 123 123 LEU 1.528 1.335 1.435 4 4 8 124 124 ALA 1.751 1.285 1.647 3 1 4 ENDMDL Model RMS deviations: 1.9460 2.4932 2.2328 495 482 977 MODEL 15 1 1 MET 31.548 35.654 33.664 4 4 8 2 2 GLY 28.048 .000 28.048 4 0 4 3 3 HIS 24.352 22.784 23.424 4 6 10 4 4 HIS 21.252 23.478 22.614 4 6 10 5 5 HIS 17.616 19.429 18.724 4 6 10 6 6 HIS 12.595 12.685 12.649 4 6 10 7 7 HIS 8.289 9.334 8.931 4 6 10 8 8 HIS 3.446 4.215 3.926 4 6 10 9 9 LEU 2.057 4.527 3.516 4 4 8 10 10 GLU 3.752 3.007 3.359 4 5 9 11 11 MET 5.634 7.909 6.866 4 4 8 12 12 ALA 7.350 7.418 7.364 4 1 5 13 13 SER 7.310 7.412 7.344 4 2 6 14 14 GLU 7.152 8.332 7.829 4 5 9 15 15 GLU 6.176 5.954 6.053 4 5 9 16 16 GLY 5.475 .000 5.475 4 0 4 17 17 GLN 4.978 5.646 5.360 4 5 9 18 18 VAL 4.527 4.196 4.389 4 3 7 19 19 ILE 4.062 4.637 4.359 4 4 8 20 20 ALA 4.352 4.851 4.456 4 1 5 21 21 CYS 4.188 3.805 4.065 4 2 6 22 22 HIS 4.529 5.615 5.208 4 6 10 23 23 THR 3.947 4.647 4.261 4 3 7 24 24 VAL 3.352 3.266 3.315 4 3 7 25 25 GLU 3.529 3.493 3.509 4 5 9 26 26 THR 3.602 4.393 3.960 4 3 7 27 27 TRP 2.739 1.974 2.220 4 10 14 28 28 ASN 2.195 1.586 1.915 4 4 8 29 29 GLU 2.986 4.042 3.611 4 5 9 30 30 GLN 3.088 4.190 3.741 4 5 9 31 31 LEU 2.291 1.313 1.867 4 4 8 32 32 GLN 2.664 2.557 2.605 4 5 9 33 33 LYS 3.739 5.413 4.742 4 5 9 34 34 ALA 3.568 3.250 3.506 4 1 5 35 35 ASN 3.349 2.524 2.966 4 4 8 36 36 GLU 4.186 3.760 3.955 4 5 9 37 37 SER 5.009 5.356 5.127 4 2 6 38 38 LYS 4.862 6.348 5.735 4 5 9 39 39 THR 4.093 4.727 4.376 4 3 7 40 40 LEU 3.645 3.859 3.754 4 4 8 41 41 VAL 2.183 1.707 1.993 4 3 7 42 42 VAL 1.724 2.017 1.855 4 3 7 43 43 VAL .848 .591 .749 4 3 7 44 44 ASP 1.694 1.923 1.812 4 4 8 45 45 PHE 2.515 2.460 2.480 4 7 11 46 46 THR 3.781 3.625 3.715 4 3 7 47 47 ALA 5.035 5.256 5.080 4 1 5 48 48 SER 6.096 6.399 6.198 4 2 6 49 49 TRP 6.331 6.439 6.409 4 10 14 50 50 CYS 5.568 4.687 5.291 4 2 6 51 51 GLY 4.654 .000 4.654 4 0 4 52 52 PRO 3.350 3.811 3.555 4 3 7 53 53 CYS 3.648 4.200 3.841 4 2 6 54 54 ARG 4.023 5.445 4.975 4 7 11 55 55 PHE 3.044 2.515 2.719 4 7 11 56 56 ILE 2.598 1.861 2.260 4 4 8 57 57 ALA 3.369 3.840 3.468 4 1 5 58 58 PRO 3.668 3.915 3.776 4 3 7 59 59 PHE 2.838 2.394 2.565 4 7 11 60 60 PHE 2.587 2.093 2.285 4 7 11 61 61 ALA 3.491 3.750 3.544 4 1 5 62 62 ASP 3.780 4.218 4.005 4 4 8 63 63 LEU 3.328 2.510 2.948 4 4 8 64 64 ALA 3.816 3.497 3.755 4 1 5 65 65 LYS 4.734 5.747 5.321 4 5 9 66 66 LYS 4.426 3.894 4.139 4 5 9 67 67 LEU 4.333 4.487 4.410 4 4 8 68 68 PRO 4.532 4.300 4.434 4 3 7 69 69 ASN 4.725 5.977 5.387 4 4 8 70 70 VAL 4.217 3.711 4.008 4 3 7 71 71 LEU 3.529 4.104 3.827 4 4 8 72 72 PHE 3.289 3.472 3.406 4 7 11 73 73 LEU 2.740 3.029 2.888 4 4 8 74 74 LYS 3.400 4.609 4.116 4 5 9 75 75 VAL 3.407 2.804 3.162 4 3 7 76 76 ASP 4.493 4.499 4.496 4 4 8 77 77 THR 5.305 4.602 5.016 4 3 7 78 78 ASP 6.867 7.156 7.013 4 4 8 79 79 GLU 6.972 8.242 7.704 4 5 9 80 80 LEU 5.443 4.646 5.060 4 4 8 81 81 LYS 5.607 7.200 6.540 4 5 9 82 82 SER 5.269 5.536 5.360 4 2 6 83 83 VAL 4.297 3.995 4.170 4 3 7 84 84 ALA 4.327 4.502 4.362 4 1 5 85 85 SER 4.888 5.655 5.156 4 2 6 86 86 ASP 4.037 3.865 3.952 4 4 8 87 87 TRP 3.529 2.523 2.847 4 10 14 88 88 ALA 4.460 4.520 4.472 4 1 5 89 89 ILE 4.633 4.296 4.468 4 4 8 90 90 GLN 4.902 6.589 5.899 4 5 9 91 91 ALA 4.221 4.796 4.342 4 1 5 92 92 MET 3.760 4.052 3.909 4 4 8 93 93 PRO 2.647 2.584 2.620 4 3 7 94 94 THR 1.765 2.214 1.970 4 3 7 95 95 PHE 1.241 .969 1.075 4 7 11 96 96 MET 1.092 2.373 1.847 4 4 8 97 97 PHE 2.097 2.030 2.055 4 7 11 98 98 LEU 2.633 2.055 2.362 4 4 8 99 99 LYS 3.608 4.967 4.415 4 5 9 100 100 GLU 3.506 5.290 4.583 4 5 9 101 101 GLY 2.551 .000 2.551 4 0 4 102 102 LYS 3.265 4.908 4.257 4 5 9 103 103 ILE 3.720 3.453 3.589 4 4 8 104 104 LEU 4.004 4.330 4.170 4 4 8 105 105 ASP 3.213 3.404 3.310 4 4 8 106 106 LYS 2.995 3.516 3.295 4 5 9 107 107 VAL 2.463 2.387 2.431 4 3 7 108 108 VAL 2.884 3.624 3.222 4 3 7 109 109 GLY 2.387 .000 2.387 4 0 4 110 110 ALA 1.830 1.913 1.847 4 1 5 111 111 LYS .992 2.290 1.831 4 5 9 112 112 LYS .803 2.363 1.841 4 5 9 113 113 ASP 1.828 2.279 2.066 4 4 8 114 114 GLU 1.890 2.015 1.961 4 5 9 115 115 LEU 1.551 .770 1.225 4 4 8 116 116 GLN 2.313 3.669 3.140 4 5 9 117 117 SER 2.915 3.068 2.967 4 2 6 118 118 THR 2.860 2.437 2.687 4 3 7 119 119 ILE 3.191 2.580 2.902 4 4 8 120 120 ALA 3.859 3.707 3.829 4 1 5 121 121 LYS 4.134 4.076 4.102 4 5 9 122 122 HIS 4.379 3.476 3.862 4 6 10 123 123 LEU 4.842 4.595 4.720 4 4 8 124 124 ALA 6.000 5.602 5.903 3 1 4 ENDMDL Model RMS deviations: 6.4925 6.9526 6.7234 495 482 977 MODEL 16 1 1 MET 15.740 16.098 15.920 4 4 8 2 2 GLY 13.176 .000 13.176 4 0 4 3 3 HIS 11.997 14.488 13.547 4 6 10 4 4 HIS 8.558 11.861 10.664 4 6 10 5 5 HIS 5.870 6.251 6.102 4 6 10 6 6 HIS 3.875 4.558 4.298 4 6 10 7 7 HIS 2.681 6.381 5.226 4 6 10 8 8 HIS 2.802 5.820 4.844 4 6 10 9 9 LEU 1.765 3.435 2.731 4 4 8 10 10 GLU 1.629 4.259 3.355 4 5 9 11 11 MET 1.556 4.385 3.290 4 4 8 12 12 ALA 2.205 3.521 2.524 4 1 5 13 13 SER 2.381 3.676 2.878 4 2 6 14 14 GLU 3.185 3.835 3.561 4 5 9 15 15 GLU 2.977 3.713 3.406 4 5 9 16 16 GLY 2.621 .000 2.621 4 0 4 17 17 GLN 2.408 3.262 2.914 4 5 9 18 18 VAL 2.183 2.588 2.365 4 3 7 19 19 ILE 2.070 2.090 2.080 4 4 8 20 20 ALA 2.222 2.279 2.233 4 1 5 21 21 CYS 2.174 1.914 2.091 4 2 6 22 22 HIS 2.450 2.751 2.634 4 6 10 23 23 THR 2.097 2.433 2.247 4 3 7 24 24 VAL 1.806 2.054 1.916 4 3 7 25 25 GLU 2.034 3.368 2.853 4 5 9 26 26 THR 2.100 2.598 2.326 4 3 7 27 27 TRP 1.530 1.317 1.381 4 10 14 28 28 ASN 1.192 .836 1.029 4 4 8 29 29 GLU 1.841 2.958 2.523 4 5 9 30 30 GLN 2.145 2.741 2.493 4 5 9 31 31 LEU 1.673 1.198 1.455 4 4 8 32 32 GLN 1.613 1.781 1.708 4 5 9 33 33 LYS 2.364 3.042 2.761 4 5 9 34 34 ALA 2.436 2.360 2.421 4 1 5 35 35 ASN 2.226 1.844 2.044 4 4 8 36 36 GLU 2.455 2.398 2.424 4 5 9 37 37 SER 3.092 3.245 3.144 4 2 6 38 38 LYS 3.110 3.317 3.227 4 5 9 39 39 THR 2.895 3.350 3.098 4 3 7 40 40 LEU 2.732 3.047 2.893 4 4 8 41 41 VAL 1.515 .951 1.304 4 3 7 42 42 VAL 1.113 1.497 1.292 4 3 7 43 43 VAL .412 .772 .594 4 3 7 44 44 ASP .771 1.319 1.080 4 4 8 45 45 PHE 1.053 1.297 1.214 4 7 11 46 46 THR 2.250 2.115 2.193 4 3 7 47 47 ALA 3.014 3.298 3.073 4 1 5 48 48 SER 4.022 4.680 4.253 4 2 6 49 49 TRP 4.067 5.689 5.277 4 10 14 50 50 CYS 2.545 1.907 2.351 4 2 6 51 51 GLY 1.200 .000 1.200 4 0 4 52 52 PRO 1.051 1.591 1.310 4 3 7 53 53 CYS .954 1.653 1.232 4 2 6 54 54 ARG .780 3.163 2.567 4 7 11 55 55 PHE 1.066 1.785 1.562 4 7 11 56 56 ILE 1.114 1.083 1.098 4 4 8 57 57 ALA 1.301 1.205 1.282 4 1 5 58 58 PRO 1.417 1.198 1.328 4 3 7 59 59 PHE 1.438 1.882 1.734 4 7 11 60 60 PHE 1.543 1.413 1.462 4 7 11 61 61 ALA 1.922 1.814 1.901 4 1 5 62 62 ASP 1.897 2.201 2.055 4 4 8 63 63 LEU 2.009 1.777 1.897 4 4 8 64 64 ALA 2.234 1.825 2.158 4 1 5 65 65 LYS 2.936 3.099 3.027 4 5 9 66 66 LYS 2.937 4.244 3.720 4 5 9 67 67 LEU 2.804 2.694 2.750 4 4 8 68 68 PRO 3.124 3.794 3.427 4 3 7 69 69 ASN 3.199 2.834 3.022 4 4 8 70 70 VAL 2.098 1.779 1.968 4 3 7 71 71 LEU 1.949 2.710 2.360 4 4 8 72 72 PHE 1.707 1.806 1.771 4 7 11 73 73 LEU 1.355 1.513 1.436 4 4 8 74 74 LYS 1.620 2.989 2.476 4 5 9 75 75 VAL 1.418 1.209 1.333 4 3 7 76 76 ASP 2.382 2.962 2.688 4 4 8 77 77 THR 2.697 2.085 2.453 4 3 7 78 78 ASP 3.429 4.152 3.808 4 4 8 79 79 GLU 3.387 3.511 3.457 4 5 9 80 80 LEU 2.893 2.719 2.808 4 4 8 81 81 LYS 3.064 4.484 3.917 4 5 9 82 82 SER 3.158 2.990 3.103 4 2 6 83 83 VAL 2.687 2.510 2.613 4 3 7 84 84 ALA 2.781 2.856 2.796 4 1 5 85 85 SER 3.686 4.053 3.812 4 2 6 86 86 ASP 3.274 3.310 3.292 4 4 8 87 87 TRP 2.702 1.497 1.920 4 10 14 88 88 ALA 2.876 3.436 2.996 4 1 5 89 89 ILE 2.950 1.594 2.371 4 4 8 90 90 GLN 3.474 5.546 4.738 4 5 9 91 91 ALA 2.321 2.463 2.350 4 1 5 92 92 MET 1.815 2.489 2.179 4 4 8 93 93 PRO 1.216 1.354 1.277 4 3 7 94 94 THR .724 1.956 1.393 4 3 7 95 95 PHE .415 .938 .789 4 7 11 96 96 MET .884 .960 .923 4 4 8 97 97 PHE 1.612 2.352 2.113 4 7 11 98 98 LEU 1.981 1.173 1.628 4 4 8 99 99 LYS 2.513 3.558 3.137 4 5 9 100 100 GLU 2.340 3.478 3.026 4 5 9 101 101 GLY 1.695 .000 1.695 4 0 4 102 102 LYS 2.220 3.326 2.887 4 5 9 103 103 ILE 2.498 3.094 2.812 4 4 8 104 104 LEU 2.782 3.192 2.994 4 4 8 105 105 ASP 2.165 2.953 2.589 4 4 8 106 106 LYS 1.824 2.786 2.406 4 5 9 107 107 VAL 1.563 2.069 1.797 4 3 7 108 108 VAL 1.506 1.851 1.663 4 3 7 109 109 GLY .986 .000 .986 4 0 4 110 110 ALA 1.013 1.016 1.014 4 1 5 111 111 LYS 1.526 1.673 1.609 4 5 9 112 112 LYS 1.877 2.401 2.184 4 5 9 113 113 ASP 2.353 3.509 2.987 4 4 8 114 114 GLU 2.070 3.395 2.882 4 5 9 115 115 LEU 2.027 1.971 1.999 4 4 8 116 116 GLN 2.146 2.676 2.455 4 5 9 117 117 SER 2.193 1.983 2.125 4 2 6 118 118 THR 2.215 2.121 2.175 4 3 7 119 119 ILE 2.389 2.523 2.457 4 4 8 120 120 ALA 2.498 2.445 2.488 4 1 5 121 121 LYS 2.518 2.255 2.376 4 5 9 122 122 HIS 2.635 2.679 2.662 4 6 10 123 123 LEU 2.673 2.838 2.757 4 4 8 124 124 ALA 2.378 3.633 2.746 3 1 4 ENDMDL Model RMS deviations: 3.2388 3.9189 3.5905 495 482 977 MODEL 17 1 1 MET 17.917 17.389 17.655 4 4 8 2 2 GLY 14.394 .000 14.394 4 0 4 3 3 HIS 11.408 13.294 12.574 4 6 10 4 4 HIS 7.541 9.079 8.497 4 6 10 5 5 HIS 4.561 7.055 6.180 4 6 10 6 6 HIS 1.728 2.926 2.516 4 6 10 7 7 HIS 1.648 4.904 3.939 4 6 10 8 8 HIS 3.089 3.634 3.426 4 6 10 9 9 LEU 4.062 5.906 5.069 4 4 8 10 10 GLU 4.308 2.072 3.261 4 5 9 11 11 MET 4.608 6.674 5.735 4 4 8 12 12 ALA 5.485 6.754 5.762 4 1 5 13 13 SER 4.951 6.436 5.491 4 2 6 14 14 GLU 3.028 2.201 2.601 4 5 9 15 15 GLU 2.315 2.743 2.562 4 5 9 16 16 GLY 2.196 .000 2.196 4 0 4 17 17 GLN 1.906 2.018 1.969 4 5 9 18 18 VAL 1.829 1.832 1.831 4 3 7 19 19 ILE 1.838 2.041 1.942 4 4 8 20 20 ALA 1.944 1.936 1.943 4 1 5 21 21 CYS 2.045 1.796 1.966 4 2 6 22 22 HIS 2.252 2.759 2.568 4 6 10 23 23 THR 1.825 1.825 1.825 4 3 7 24 24 VAL 1.518 1.656 1.579 4 3 7 25 25 GLU 1.425 1.799 1.644 4 5 9 26 26 THR 1.569 1.797 1.670 4 3 7 27 27 TRP 1.437 1.320 1.355 4 10 14 28 28 ASN 1.326 1.154 1.243 4 4 8 29 29 GLU 1.933 2.739 2.414 4 5 9 30 30 GLN 1.934 1.887 1.908 4 5 9 31 31 LEU 1.387 .979 1.201 4 4 8 32 32 GLN 1.309 1.618 1.489 4 5 9 33 33 LYS 1.870 2.963 2.536 4 5 9 34 34 ALA 1.928 1.997 1.942 4 1 5 35 35 ASN 1.600 1.574 1.587 4 4 8 36 36 GLU 1.772 1.641 1.700 4 5 9 37 37 SER 2.356 2.582 2.434 4 2 6 38 38 LYS 2.224 2.237 2.231 4 5 9 39 39 THR 1.890 2.327 2.088 4 3 7 40 40 LEU 1.721 1.830 1.776 4 4 8 41 41 VAL .973 .847 .921 4 3 7 42 42 VAL .736 .872 .797 4 3 7 43 43 VAL .382 .559 .467 4 3 7 44 44 ASP .719 .898 .813 4 4 8 45 45 PHE .940 1.364 1.227 4 7 11 46 46 THR 1.706 1.540 1.637 4 3 7 47 47 ALA 1.956 2.309 2.031 4 1 5 48 48 SER 2.186 2.076 2.150 4 2 6 49 49 TRP 2.096 2.517 2.405 4 10 14 50 50 CYS 1.530 1.478 1.513 4 2 6 51 51 GLY .921 .000 .921 4 0 4 52 52 PRO .959 1.063 1.005 4 3 7 53 53 CYS 1.310 1.496 1.375 4 2 6 54 54 ARG 1.191 3.215 2.664 4 7 11 55 55 PHE .769 1.349 1.172 4 7 11 56 56 ILE .578 .466 .525 4 4 8 57 57 ALA .941 1.190 .996 4 1 5 58 58 PRO 1.055 1.119 1.083 4 3 7 59 59 PHE .724 1.005 .913 4 7 11 60 60 PHE .768 .859 .827 4 7 11 61 61 ALA 1.058 1.047 1.056 4 1 5 62 62 ASP 1.083 1.248 1.168 4 4 8 63 63 LEU 1.105 1.119 1.112 4 4 8 64 64 ALA 1.266 1.235 1.260 4 1 5 65 65 LYS 1.313 1.907 1.669 4 5 9 66 66 LYS 1.299 1.567 1.454 4 5 9 67 67 LEU 1.516 1.882 1.709 4 4 8 68 68 PRO 1.488 1.097 1.334 4 3 7 69 69 ASN 1.784 3.627 2.858 4 4 8 70 70 VAL 1.814 1.715 1.772 4 3 7 71 71 LEU 1.343 1.562 1.457 4 4 8 72 72 PHE 1.315 1.627 1.521 4 7 11 73 73 LEU 1.079 1.351 1.223 4 4 8 74 74 LYS 1.466 2.690 2.230 4 5 9 75 75 VAL 1.489 1.399 1.451 4 3 7 76 76 ASP 1.895 2.362 2.142 4 4 8 77 77 THR 1.906 2.110 1.996 4 3 7 78 78 ASP 2.197 2.421 2.312 4 4 8 79 79 GLU 2.776 3.711 3.328 4 5 9 80 80 LEU 2.246 2.160 2.204 4 4 8 81 81 LYS 2.343 2.456 2.406 4 5 9 82 82 SER 2.326 2.495 2.384 4 2 6 83 83 VAL 1.758 1.727 1.745 4 3 7 84 84 ALA 1.689 1.551 1.663 4 1 5 85 85 SER 2.302 2.895 2.515 4 2 6 86 86 ASP 1.951 1.793 1.874 4 4 8 87 87 TRP 1.732 2.077 1.985 4 10 14 88 88 ALA 1.896 2.110 1.941 4 1 5 89 89 ILE 1.722 .861 1.362 4 4 8 90 90 GLN 2.162 3.903 3.247 4 5 9 91 91 ALA 1.841 2.005 1.875 4 1 5 92 92 MET 1.298 1.653 1.486 4 4 8 93 93 PRO .808 .698 .763 4 3 7 94 94 THR .619 .951 .779 4 3 7 95 95 PHE .445 .658 .590 4 7 11 96 96 MET .500 1.195 .916 4 4 8 97 97 PHE .946 1.168 1.092 4 7 11 98 98 LEU 1.205 1.182 1.193 4 4 8 99 99 LYS 1.556 1.906 1.759 4 5 9 100 100 GLU 1.461 2.594 2.165 4 5 9 101 101 GLY 1.037 .000 1.037 4 0 4 102 102 LYS 1.368 2.207 1.881 4 5 9 103 103 ILE 1.614 1.768 1.693 4 4 8 104 104 LEU 1.779 2.022 1.905 4 4 8 105 105 ASP 1.495 1.584 1.540 4 4 8 106 106 LYS 1.295 2.162 1.828 4 5 9 107 107 VAL 1.029 .974 1.005 4 3 7 108 108 VAL 1.125 1.223 1.168 4 3 7 109 109 GLY 1.132 .000 1.132 4 0 4 110 110 ALA .798 .884 .816 4 1 5 111 111 LYS .582 .933 .797 4 5 9 112 112 LYS .418 .627 .544 4 5 9 113 113 ASP .610 .926 .784 4 4 8 114 114 GLU .762 1.932 1.527 4 5 9 115 115 LEU .689 .713 .701 4 4 8 116 116 GLN .773 2.189 1.711 4 5 9 117 117 SER 1.096 1.119 1.104 4 2 6 118 118 THR 1.175 1.011 1.108 4 3 7 119 119 ILE 1.256 1.432 1.347 4 4 8 120 120 ALA 1.496 1.387 1.475 4 1 5 121 121 LYS 1.669 1.753 1.716 4 5 9 122 122 HIS 1.763 1.584 1.658 4 6 10 123 123 LEU 1.824 1.647 1.738 4 4 8 124 124 ALA 2.095 2.020 2.077 3 1 4 ENDMDL Model RMS deviations: 3.0292 3.3265 3.1793 495 482 977 MODEL 18 1 1 MET 13.191 13.107 13.149 4 4 8 2 2 GLY 10.502 .000 10.502 4 0 4 3 3 HIS 8.142 8.479 8.346 4 6 10 4 4 HIS 6.679 6.563 6.610 4 6 10 5 5 HIS 6.092 6.837 6.549 4 6 10 6 6 HIS 5.613 9.659 8.281 4 6 10 7 7 HIS 5.812 7.264 6.721 4 6 10 8 8 HIS 4.321 5.846 5.289 4 6 10 9 9 LEU 3.115 2.936 3.027 4 4 8 10 10 GLU 1.960 5.175 4.072 4 5 9 11 11 MET 1.197 3.045 2.314 4 4 8 12 12 ALA 1.843 .595 1.669 4 1 5 13 13 SER 2.166 4.233 3.017 4 2 6 14 14 GLU 2.596 2.644 2.623 4 5 9 15 15 GLU 2.386 3.146 2.834 4 5 9 16 16 GLY 1.896 .000 1.896 4 0 4 17 17 GLN 1.348 1.861 1.653 4 5 9 18 18 VAL .634 1.050 .838 4 3 7 19 19 ILE .377 .665 .540 4 4 8 20 20 ALA .440 .226 .406 4 1 5 21 21 CYS .628 .590 .615 4 2 6 22 22 HIS .973 1.023 1.003 4 6 10 23 23 THR .907 .972 .935 4 3 7 24 24 VAL .755 1.108 .923 4 3 7 25 25 GLU .898 1.016 .965 4 5 9 26 26 THR .900 1.032 .959 4 3 7 27 27 TRP .620 .386 .465 4 10 14 28 28 ASN .660 .613 .637 4 4 8 29 29 GLU .873 .905 .891 4 5 9 30 30 GLN .818 1.106 .989 4 5 9 31 31 LEU .803 .583 .702 4 4 8 32 32 GLN 1.115 1.725 1.485 4 5 9 33 33 LYS 1.234 1.021 1.121 4 5 9 34 34 ALA 1.111 .915 1.074 4 1 5 35 35 ASN 1.153 1.302 1.230 4 4 8 36 36 GLU 1.472 2.084 1.837 4 5 9 37 37 SER 1.559 1.783 1.637 4 2 6 38 38 LYS 1.407 2.395 2.017 4 5 9 39 39 THR 1.150 1.342 1.236 4 3 7 40 40 LEU 1.078 1.401 1.250 4 4 8 41 41 VAL .834 .515 .715 4 3 7 42 42 VAL .903 1.499 1.195 4 3 7 43 43 VAL .774 .752 .765 4 3 7 44 44 ASP .520 .886 .726 4 4 8 45 45 PHE .749 1.117 .999 4 7 11 46 46 THR .665 .333 .548 4 3 7 47 47 ALA .931 1.263 1.006 4 1 5 48 48 SER 1.207 1.443 1.290 4 2 6 49 49 TRP 1.452 1.488 1.478 4 10 14 50 50 CYS 1.158 1.046 1.121 4 2 6 51 51 GLY .907 .000 .907 4 0 4 52 52 PRO .704 1.045 .867 4 3 7 53 53 CYS .511 .845 .642 4 2 6 54 54 ARG .291 4.366 3.488 4 7 11 55 55 PHE .413 1.372 1.122 4 7 11 56 56 ILE .594 .656 .626 4 4 8 57 57 ALA .737 .601 .712 4 1 5 58 58 PRO 1.058 .926 1.003 4 3 7 59 59 PHE 1.120 1.585 1.434 4 7 11 60 60 PHE 1.022 1.370 1.255 4 7 11 61 61 ALA 1.565 1.652 1.583 4 1 5 62 62 ASP 1.958 2.625 2.316 4 4 8 63 63 LEU 1.908 1.913 1.911 4 4 8 64 64 ALA 1.878 1.668 1.838 4 1 5 65 65 LYS 2.403 2.560 2.491 4 5 9 66 66 LYS 2.421 3.709 3.201 4 5 9 67 67 LEU 1.897 2.050 1.975 4 4 8 68 68 PRO 1.991 2.949 2.448 4 3 7 69 69 ASN 1.618 2.508 2.111 4 4 8 70 70 VAL .471 1.782 1.220 4 3 7 71 71 LEU .423 .826 .656 4 4 8 72 72 PHE .410 1.411 1.152 4 7 11 73 73 LEU .480 .490 .485 4 4 8 74 74 LYS .300 1.732 1.307 4 5 9 75 75 VAL .512 .550 .529 4 3 7 76 76 ASP .628 1.109 .901 4 4 8 77 77 THR .581 .605 .592 4 3 7 78 78 ASP .596 1.102 .886 4 4 8 79 79 GLU .683 1.834 1.441 4 5 9 80 80 LEU .602 1.189 .942 4 4 8 81 81 LYS .868 1.403 1.195 4 5 9 82 82 SER .891 1.043 .945 4 2 6 83 83 VAL .775 .399 .642 4 3 7 84 84 ALA 1.016 .755 .969 4 1 5 85 85 SER 1.422 1.631 1.495 4 2 6 86 86 ASP 1.241 1.542 1.400 4 4 8 87 87 TRP 1.310 1.205 1.236 4 10 14 88 88 ALA 1.279 1.784 1.394 4 1 5 89 89 ILE 1.195 1.062 1.130 4 4 8 90 90 GLN 1.255 1.977 1.694 4 5 9 91 91 ALA 1.053 .969 1.036 4 1 5 92 92 MET .773 1.117 .961 4 4 8 93 93 PRO .716 .654 .690 4 3 7 94 94 THR .792 .865 .824 4 3 7 95 95 PHE .758 1.181 1.047 4 7 11 96 96 MET .674 .959 .829 4 4 8 97 97 PHE .889 1.381 1.225 4 7 11 98 98 LEU .869 1.193 1.044 4 4 8 99 99 LYS .927 1.376 1.198 4 5 9 100 100 GLU .839 1.389 1.176 4 5 9 101 101 GLY .620 .000 .620 4 0 4 102 102 LYS .781 .777 .779 4 5 9 103 103 ILE .943 .912 .928 4 4 8 104 104 LEU 1.151 1.254 1.203 4 4 8 105 105 ASP 1.238 3.666 2.736 4 4 8 106 106 LYS 1.217 2.139 1.789 4 5 9 107 107 VAL 1.139 1.148 1.143 4 3 7 108 108 VAL 1.206 1.302 1.248 4 3 7 109 109 GLY 1.124 .000 1.124 4 0 4 110 110 ALA 1.052 .632 .982 4 1 5 111 111 LYS 1.549 2.564 2.172 4 5 9 112 112 LYS 1.820 2.602 2.288 4 5 9 113 113 ASP 2.388 2.935 2.675 4 4 8 114 114 GLU 2.268 2.085 2.168 4 5 9 115 115 LEU 2.092 1.670 1.893 4 4 8 116 116 GLN 2.655 2.666 2.661 4 5 9 117 117 SER 2.675 2.939 2.766 4 2 6 118 118 THR 2.258 1.897 2.111 4 3 7 119 119 ILE 2.597 2.604 2.601 4 4 8 120 120 ALA 3.064 3.273 3.107 4 1 5 121 121 LYS 2.838 2.824 2.830 4 5 9 122 122 HIS 2.774 1.973 2.327 4 6 10 123 123 LEU 3.291 3.283 3.287 4 4 8 124 124 ALA 3.798 3.197 3.657 3 1 4 ENDMDL Model RMS deviations: 2.4755 2.9990 2.7463 495 482 977 MODEL 19 1 1 MET 19.561 22.724 21.202 4 4 8 2 2 GLY 15.938 .000 15.938 4 0 4 3 3 HIS 11.852 12.555 12.278 4 6 10 4 4 HIS 8.700 9.621 9.263 4 6 10 5 5 HIS 5.142 3.741 4.356 4 6 10 6 6 HIS 2.617 5.899 4.860 4 6 10 7 7 HIS 1.432 3.922 3.170 4 6 10 8 8 HIS 2.665 5.516 4.593 4 6 10 9 9 LEU 4.530 5.152 4.851 4 4 8 10 10 GLU 3.431 8.147 6.489 4 5 9 11 11 MET 3.794 5.894 4.956 4 4 8 12 12 ALA 3.133 3.563 3.223 4 1 5 13 13 SER 4.085 5.994 4.806 4 2 6 14 14 GLU 2.376 3.178 2.850 4 5 9 15 15 GLU 2.568 3.561 3.158 4 5 9 16 16 GLY 2.760 .000 2.760 4 0 4 17 17 GLN 2.360 2.908 2.678 4 5 9 18 18 VAL 2.122 1.564 1.903 4 3 7 19 19 ILE 1.954 2.557 2.275 4 4 8 20 20 ALA 2.203 2.137 2.190 4 1 5 21 21 CYS 2.427 2.296 2.384 4 2 6 22 22 HIS 3.148 3.201 3.180 4 6 10 23 23 THR 3.037 3.584 3.282 4 3 7 24 24 VAL 2.936 3.156 3.032 4 3 7 25 25 GLU 3.242 5.218 4.449 4 5 9 26 26 THR 2.828 3.278 3.029 4 3 7 27 27 TRP 2.028 1.457 1.640 4 10 14 28 28 ASN 1.999 2.140 2.071 4 4 8 29 29 GLU 2.343 3.859 3.273 4 5 9 30 30 GLN 1.862 2.076 1.984 4 5 9 31 31 LEU 1.127 .814 .983 4 4 8 32 32 GLN 1.341 2.087 1.794 4 5 9 33 33 LYS 1.691 2.817 2.383 4 5 9 34 34 ALA 1.264 1.226 1.256 4 1 5 35 35 ASN .661 .986 .839 4 4 8 36 36 GLU 1.072 2.713 2.145 4 5 9 37 37 SER 1.621 1.990 1.753 4 2 6 38 38 LYS 1.534 1.552 1.544 4 5 9 39 39 THR 1.438 1.928 1.666 4 3 7 40 40 LEU 1.505 1.956 1.745 4 4 8 41 41 VAL .758 .452 .645 4 3 7 42 42 VAL .541 1.005 .775 4 3 7 43 43 VAL .251 .512 .385 4 3 7 44 44 ASP .333 .991 .739 4 4 8 45 45 PHE .754 1.342 1.163 4 7 11 46 46 THR 1.131 .822 1.010 4 3 7 47 47 ALA 1.083 1.384 1.149 4 1 5 48 48 SER 1.101 1.189 1.131 4 2 6 49 49 TRP .968 1.435 1.319 4 10 14 50 50 CYS .631 .785 .686 4 2 6 51 51 GLY .442 .000 .442 4 0 4 52 52 PRO .547 .785 .660 4 3 7 53 53 CYS .337 .713 .495 4 2 6 54 54 ARG .613 2.559 2.074 4 7 11 55 55 PHE .917 1.305 1.179 4 7 11 56 56 ILE 1.205 1.285 1.245 4 4 8 57 57 ALA 1.444 1.235 1.405 4 1 5 58 58 PRO 1.764 1.405 1.620 4 3 7 59 59 PHE 1.967 2.109 2.059 4 7 11 60 60 PHE 2.161 1.471 1.753 4 7 11 61 61 ALA 2.520 2.298 2.477 4 1 5 62 62 ASP 2.622 2.711 2.667 4 4 8 63 63 LEU 2.829 2.560 2.698 4 4 8 64 64 ALA 3.061 2.917 3.033 4 1 5 65 65 LYS 2.913 3.692 3.368 4 5 9 66 66 LYS 2.960 2.487 2.708 4 5 9 67 67 LEU 2.966 3.777 3.396 4 4 8 68 68 PRO 2.560 2.015 2.342 4 3 7 69 69 ASN 2.556 4.286 3.529 4 4 8 70 70 VAL 2.616 2.730 2.666 4 3 7 71 71 LEU 1.740 1.913 1.829 4 4 8 72 72 PHE 1.708 2.948 2.568 4 7 11 73 73 LEU 1.304 1.341 1.323 4 4 8 74 74 LYS 1.599 1.581 1.589 4 5 9 75 75 VAL 1.672 1.655 1.665 4 3 7 76 76 ASP 2.038 2.181 2.111 4 4 8 77 77 THR 2.239 1.965 2.126 4 3 7 78 78 ASP 2.879 2.886 2.883 4 4 8 79 79 GLU 3.128 3.844 3.543 4 5 9 80 80 LEU 2.486 2.785 2.639 4 4 8 81 81 LYS 2.600 2.861 2.748 4 5 9 82 82 SER 2.358 2.782 2.507 4 2 6 83 83 VAL 1.920 1.772 1.858 4 3 7 84 84 ALA 1.925 2.016 1.943 4 1 5 85 85 SER 2.098 2.593 2.275 4 2 6 86 86 ASP 1.742 1.907 1.826 4 4 8 87 87 TRP 1.412 1.062 1.173 4 10 14 88 88 ALA 1.798 1.829 1.805 4 1 5 89 89 ILE 1.797 1.875 1.836 4 4 8 90 90 GLN 1.929 2.608 2.330 4 5 9 91 91 ALA 1.850 2.150 1.913 4 1 5 92 92 MET 1.344 1.773 1.574 4 4 8 93 93 PRO .881 .524 .749 4 3 7 94 94 THR .869 1.340 1.096 4 3 7 95 95 PHE 1.125 1.180 1.160 4 7 11 96 96 MET 1.110 1.618 1.387 4 4 8 97 97 PHE 1.604 1.782 1.719 4 7 11 98 98 LEU 1.638 1.287 1.473 4 4 8 99 99 LYS 1.760 2.490 2.196 4 5 9 100 100 GLU 1.491 1.990 1.786 4 5 9 101 101 GLY 1.332 .000 1.332 4 0 4 102 102 LYS 1.586 1.924 1.782 4 5 9 103 103 ILE 1.969 1.772 1.873 4 4 8 104 104 LEU 2.385 3.657 3.088 4 4 8 105 105 ASP 2.029 2.765 2.425 4 4 8 106 106 LYS 2.090 1.929 2.002 4 5 9 107 107 VAL 1.774 2.227 1.981 4 3 7 108 108 VAL 1.936 2.324 2.111 4 3 7 109 109 GLY 1.433 .000 1.433 4 0 4 110 110 ALA 1.480 .958 1.392 4 1 5 111 111 LYS 2.313 3.378 2.952 4 5 9 112 112 LYS 2.882 2.554 2.705 4 5 9 113 113 ASP 3.453 4.327 3.915 4 4 8 114 114 GLU 3.113 2.589 2.834 4 5 9 115 115 LEU 2.901 2.546 2.730 4 4 8 116 116 GLN 3.684 4.830 4.358 4 5 9 117 117 SER 3.833 4.200 3.959 4 2 6 118 118 THR 3.267 2.818 3.082 4 3 7 119 119 ILE 3.626 3.438 3.533 4 4 8 120 120 ALA 4.340 4.402 4.353 4 1 5 121 121 LYS 4.367 4.258 4.307 4 5 9 122 122 HIS 4.305 3.593 3.894 4 6 10 123 123 LEU 4.748 4.631 4.690 4 4 8 124 124 ALA 5.100 5.618 5.235 3 1 4 ENDMDL Model RMS deviations: 3.5141 3.9617 3.7416 495 482 977 MODEL 20 1 1 MET 9.863 13.324 11.722 4 4 8 2 2 GLY 8.224 .000 8.224 4 0 4 3 3 HIS 7.261 10.017 9.016 4 6 10 4 4 HIS 5.917 4.783 5.266 4 6 10 5 5 HIS 5.003 8.053 6.995 4 6 10 6 6 HIS 2.681 4.772 4.067 4 6 10 7 7 HIS 3.481 3.262 3.352 4 6 10 8 8 HIS 4.462 6.526 5.789 4 6 10 9 9 LEU 2.689 5.663 4.433 4 4 8 10 10 GLU 1.667 3.498 2.834 4 5 9 11 11 MET 1.423 5.586 4.076 4 4 8 12 12 ALA 2.452 2.025 2.372 4 1 5 13 13 SER 2.788 4.888 3.626 4 2 6 14 14 GLU 2.040 1.531 1.775 4 5 9 15 15 GLU 2.241 1.852 2.034 4 5 9 16 16 GLY 2.216 .000 2.216 4 0 4 17 17 GLN 2.000 2.543 2.318 4 5 9 18 18 VAL 1.721 1.690 1.708 4 3 7 19 19 ILE 1.526 2.232 1.912 4 4 8 20 20 ALA 1.253 .834 1.181 4 1 5 21 21 CYS 1.449 1.567 1.489 4 2 6 22 22 HIS 2.064 1.988 2.019 4 6 10 23 23 THR 2.149 2.646 2.374 4 3 7 24 24 VAL 2.250 2.383 2.308 4 3 7 25 25 GLU 2.605 3.706 3.263 4 5 9 26 26 THR 2.375 2.547 2.450 4 3 7 27 27 TRP 1.842 1.203 1.415 4 10 14 28 28 ASN 2.080 2.148 2.114 4 4 8 29 29 GLU 2.400 3.657 3.160 4 5 9 30 30 GLN 2.122 2.335 2.243 4 5 9 31 31 LEU 1.884 1.431 1.673 4 4 8 32 32 GLN 2.290 2.651 2.497 4 5 9 33 33 LYS 2.487 2.700 2.607 4 5 9 34 34 ALA 2.064 1.894 2.031 4 1 5 35 35 ASN 1.935 1.674 1.809 4 4 8 36 36 GLU 2.497 3.185 2.899 4 5 9 37 37 SER 2.523 2.780 2.611 4 2 6 38 38 LYS 2.101 2.242 2.180 4 5 9 39 39 THR 1.756 2.190 1.954 4 3 7 40 40 LEU 1.442 1.720 1.587 4 4 8 41 41 VAL .841 .630 .758 4 3 7 42 42 VAL .665 1.117 .887 4 3 7 43 43 VAL .741 .614 .689 4 3 7 44 44 ASP .923 1.325 1.142 4 4 8 45 45 PHE 1.297 1.398 1.362 4 7 11 46 46 THR 1.994 2.937 2.443 4 3 7 47 47 ALA 2.595 2.200 2.521 4 1 5 48 48 SER 3.864 5.082 4.309 4 2 6 49 49 TRP 2.713 3.110 3.002 4 10 14 50 50 CYS 1.822 1.349 1.679 4 2 6 51 51 GLY 1.669 .000 1.669 4 0 4 52 52 PRO 1.321 1.880 1.585 4 3 7 53 53 CYS .595 1.751 1.121 4 2 6 54 54 ARG .492 2.088 1.692 4 7 11 55 55 PHE .323 .748 .627 4 7 11 56 56 ILE .615 .780 .702 4 4 8 57 57 ALA .795 .710 .779 4 1 5 58 58 PRO .959 .740 .872 4 3 7 59 59 PHE 1.025 1.275 1.190 4 7 11 60 60 PHE 1.190 2.385 2.034 4 7 11 61 61 ALA 1.495 1.478 1.492 4 1 5 62 62 ASP 1.662 1.992 1.835 4 4 8 63 63 LEU 1.597 1.392 1.498 4 4 8 64 64 ALA 1.756 1.700 1.745 4 1 5 65 65 LYS 2.001 1.651 1.815 4 5 9 66 66 LYS 1.914 2.348 2.166 4 5 9 67 67 LEU 1.855 1.971 1.914 4 4 8 68 68 PRO 1.757 1.602 1.693 4 3 7 69 69 ASN 2.152 3.000 2.611 4 4 8 70 70 VAL 2.409 2.422 2.414 4 3 7 71 71 LEU 2.094 2.661 2.394 4 4 8 72 72 PHE 1.772 2.646 2.366 4 7 11 73 73 LEU 1.086 1.374 1.238 4 4 8 74 74 LYS .512 1.324 1.044 4 5 9 75 75 VAL .729 .711 .721 4 3 7 76 76 ASP 1.358 1.676 1.525 4 4 8 77 77 THR 1.693 1.623 1.663 4 3 7 78 78 ASP 1.852 2.037 1.947 4 4 8 79 79 GLU 1.803 1.907 1.861 4 5 9 80 80 LEU 1.649 1.963 1.813 4 4 8 81 81 LYS 1.908 5.648 4.398 4 5 9 82 82 SER 2.054 2.830 2.341 4 2 6 83 83 VAL 1.815 1.925 1.863 4 3 7 84 84 ALA 1.748 1.935 1.787 4 1 5 85 85 SER 1.707 2.039 1.825 4 2 6 86 86 ASP 1.310 1.577 1.450 4 4 8 87 87 TRP 1.132 .758 .881 4 10 14 88 88 ALA 1.453 1.382 1.439 4 1 5 89 89 ILE 1.727 1.289 1.524 4 4 8 90 90 GLN 2.159 3.592 3.040 4 5 9 91 91 ALA 1.810 2.252 1.906 4 1 5 92 92 MET 1.324 1.125 1.228 4 4 8 93 93 PRO 1.040 1.161 1.093 4 3 7 94 94 THR .765 .915 .832 4 3 7 95 95 PHE .695 1.511 1.276 4 7 11 96 96 MET .607 .856 .742 4 4 8 97 97 PHE .873 1.806 1.534 4 7 11 98 98 LEU .924 1.039 .983 4 4 8 99 99 LYS 1.041 1.245 1.158 4 5 9 100 100 GLU 1.245 1.881 1.629 4 5 9 101 101 GLY .859 .000 .859 4 0 4 102 102 LYS .585 2.303 1.761 4 5 9 103 103 ILE .476 .685 .590 4 4 8 104 104 LEU 1.019 1.110 1.065 4 4 8 105 105 ASP 1.050 1.288 1.175 4 4 8 106 106 LYS 1.234 1.387 1.321 4 5 9 107 107 VAL 1.038 1.498 1.256 4 3 7 108 108 VAL 1.120 1.254 1.179 4 3 7 109 109 GLY .814 .000 .814 4 0 4 110 110 ALA .815 .556 .770 4 1 5 111 111 LYS 1.139 1.686 1.468 4 5 9 112 112 LYS 1.262 1.132 1.192 4 5 9 113 113 ASP 1.470 2.233 1.890 4 4 8 114 114 GLU 1.469 2.380 2.026 4 5 9 115 115 LEU 1.367 1.106 1.243 4 4 8 116 116 GLN 1.634 1.535 1.580 4 5 9 117 117 SER 1.603 1.832 1.683 4 2 6 118 118 THR 1.421 1.108 1.296 4 3 7 119 119 ILE 1.682 1.693 1.687 4 4 8 120 120 ALA 2.009 2.137 2.035 4 1 5 121 121 LYS 1.835 1.685 1.753 4 5 9 122 122 HIS 2.001 1.519 1.728 4 6 10 123 123 LEU 2.561 4.244 3.505 4 4 8 124 124 ALA 3.192 3.721 3.332 3 1 4 ENDMDL Model RMS deviations: 2.3153 3.0676 2.7127 495 482 977 ALL MODELS 1 1 MET 16.024 18.243 17.170 80 80 160 2 2 GLY 13.518 .000 13.518 80 0 80 3 3 HIS 11.347 12.403 11.992 80 120 200 4 4 HIS 9.274 10.275 9.887 80 120 200 5 5 HIS 7.649 8.830 8.378 80 120 200 6 6 HIS 5.705 6.969 6.493 80 120 200 7 7 HIS 4.450 6.126 5.517 80 120 200 8 8 HIS 3.447 5.350 4.682 80 120 200 9 9 LEU 3.123 4.556 3.906 80 80 160 10 10 GLU 3.224 5.039 4.328 80 100 180 11 11 MET 3.272 5.528 4.543 80 80 160 12 12 ALA 3.676 4.197 3.786 80 20 100 13 13 SER 3.452 4.547 3.852 80 40 120 14 14 GLU 3.353 4.024 3.741 80 100 180 15 15 GLU 3.035 3.789 3.474 80 100 180 16 16 GLY 2.860 .000 2.860 80 0 80 17 17 GLN 2.562 3.207 2.938 80 100 180 18 18 VAL 2.299 2.138 2.231 80 60 140 19 19 ILE 2.153 2.575 2.373 80 80 160 20 20 ALA 2.278 2.275 2.277 80 20 100 21 21 CYS 2.301 2.174 2.260 80 40 120 22 22 HIS 2.715 2.999 2.889 80 120 200 23 23 THR 2.504 2.871 2.667 80 60 140 24 24 VAL 2.325 2.525 2.412 80 60 140 25 25 GLU 2.526 3.033 2.819 80 100 180 26 26 THR 2.406 2.728 2.549 80 60 140 27 27 TRP 1.932 1.510 1.642 80 200 280 28 28 ASN 1.914 1.906 1.910 80 80 160 29 29 GLU 2.287 3.133 2.789 80 100 180 30 30 GLN 2.126 2.464 2.320 80 100 180 31 31 LEU 1.761 1.322 1.557 80 80 160 32 32 GLN 2.087 2.517 2.336 80 100 180 33 33 LYS 2.415 3.134 2.837 80 100 180 34 34 ALA 2.146 1.963 2.111 80 20 100 35 35 ASN 2.071 1.882 1.979 80 80 160 36 36 GLU 2.548 3.042 2.833 80 100 180 37 37 SER 2.752 3.021 2.844 80 40 120 38 38 LYS 2.535 3.034 2.823 80 100 180 39 39 THR 2.175 2.562 2.349 80 60 140 40 40 LEU 1.907 2.318 2.122 80 80 160 41 41 VAL 1.268 1.238 1.255 80 60 140 42 42 VAL .978 1.288 1.122 80 60 140 43 43 VAL .541 .702 .615 80 60 140 44 44 ASP .716 1.412 1.119 80 80 160 45 45 PHE .960 1.453 1.296 80 140 220 46 46 THR 1.519 1.503 1.512 80 60 140 47 47 ALA 2.024 2.191 2.059 80 20 100 48 48 SER 2.635 3.043 2.778 80 40 120 49 49 TRP 2.674 3.074 2.965 80 200 280 50 50 CYS 2.126 1.789 2.020 80 40 120 51 51 GLY 1.802 .000 1.802 80 0 80 52 52 PRO 1.497 1.801 1.634 80 60 140 53 53 CYS 1.348 1.625 1.446 80 40 120 54 54 ARG 1.449 2.856 2.440 80 140 220 55 55 PHE 1.371 1.735 1.612 80 140 220 56 56 ILE 1.257 1.206 1.232 80 80 160 57 57 ALA 1.497 1.517 1.501 80 20 100 58 58 PRO 1.853 1.817 1.837 80 60 140 59 59 PHE 1.765 2.039 1.944 80 140 220 60 60 PHE 1.664 1.550 1.593 80 140 220 61 61 ALA 2.097 2.081 2.094 80 20 100 62 62 ASP 2.377 2.789 2.591 80 80 160 63 63 LEU 2.298 2.257 2.278 80 80 160 64 64 ALA 2.412 2.197 2.370 80 20 100 65 65 LYS 2.809 3.475 3.196 80 100 180 66 66 LYS 2.797 3.220 3.040 80 100 180 67 67 LEU 2.690 2.912 2.803 80 80 160 68 68 PRO 2.762 2.831 2.792 80 60 140 69 69 ASN 2.769 3.919 3.393 80 80 160 70 70 VAL 2.521 2.377 2.461 80 60 140 71 71 LEU 2.009 2.631 2.340 80 80 160 72 72 PHE 1.798 2.271 2.111 80 140 220 73 73 LEU 1.390 1.706 1.556 80 80 160 74 74 LYS 1.617 2.310 2.031 80 100 180 75 75 VAL 1.568 1.544 1.558 80 60 140 76 76 ASP 2.092 2.380 2.241 80 80 160 77 77 THR 2.346 2.058 2.227 80 60 140 78 78 ASP 2.955 3.174 3.066 80 80 160 79 79 GLU 3.127 3.773 3.501 80 100 180 80 80 LEU 2.639 2.844 2.744 80 80 160 81 81 LYS 2.798 3.889 3.447 80 100 180 82 82 SER 2.873 3.217 2.992 80 40 120 83 83 VAL 2.353 2.242 2.306 80 60 140 84 84 ALA 2.269 2.225 2.260 80 20 100 85 85 SER 2.768 3.235 2.932 80 40 120 86 86 ASP 2.480 2.696 2.590 80 80 160 87 87 TRP 2.091 1.639 1.780 80 200 280 88 88 ALA 2.388 2.643 2.441 80 20 100 89 89 ILE 2.302 1.859 2.092 80 80 160 90 90 GLN 2.589 3.804 3.319 80 100 180 91 91 ALA 2.103 2.410 2.167 80 20 100 92 92 MET 1.671 1.812 1.743 80 80 160 93 93 PRO 1.201 1.179 1.192 80 60 140 94 94 THR .879 1.337 1.099 80 60 140 95 95 PHE .872 1.258 1.133 80 140 220 96 96 MET .810 1.389 1.137 80 80 160 97 97 PHE 1.258 1.788 1.616 80 140 220 98 98 LEU 1.447 1.454 1.450 80 80 160 99 99 LYS 1.800 2.514 2.225 80 100 180 100 100 GLU 1.803 2.640 2.306 80 100 180 101 101 GLY 1.450 .000 1.450 80 0 80 102 102 LYS 1.622 2.440 2.116 80 100 180 103 103 ILE 1.808 1.851 1.830 80 80 160 104 104 LEU 2.000 2.257 2.132 80 80 160 105 105 ASP 1.705 2.344 2.050 80 80 160 106 106 LYS 1.732 2.269 2.048 80 100 180 107 107 VAL 1.512 1.929 1.704 80 60 140 108 108 VAL 1.719 2.034 1.860 80 60 140 109 109 GLY 1.442 .000 1.442 80 0 80 110 110 ALA 1.467 1.349 1.444 80 20 100 111 111 LYS 1.698 2.600 2.244 80 100 180 112 112 LYS 2.018 2.326 2.195 80 100 180 113 113 ASP 2.383 3.071 2.749 80 80 160 114 114 GLU 2.168 2.552 2.389 80 100 180 115 115 LEU 2.008 1.691 1.856 80 80 160 116 116 GLN 2.518 3.411 3.047 80 100 180 117 117 SER 2.573 2.785 2.646 80 40 120 118 118 THR 2.262 1.900 2.114 80 60 140 119 119 ILE 2.579 2.533 2.556 80 80 160 120 120 ALA 3.024 3.141 3.048 80 20 100 121 121 LYS 2.910 2.851 2.878 80 100 180 122 122 HIS 2.943 2.337 2.596 80 120 200 123 123 LEU 3.395 3.698 3.550 80 80 160 124 124 ALA 3.907 4.005 3.932 60 20 80 ENDMDL Overall RMS deviation: 3.3197 3.8458 3.5889 9900 9640 19540