MODEL 1 1 1 MET 9.838 11.927 10.933 4 4 8 2 2 GLY 8.115 .000 8.115 4 0 4 3 3 HIS 7.476 6.835 7.099 4 6 10 4 4 HIS 7.827 9.811 9.070 4 6 10 5 5 HIS 8.132 10.821 9.834 4 6 10 6 6 HIS 6.409 4.639 5.417 4 6 10 7 7 HIS 4.547 7.744 6.652 4 6 10 8 8 HIS 4.207 6.338 5.584 4 6 10 9 9 LEU 3.460 2.613 3.066 4 4 8 10 10 GLU 3.215 6.394 5.226 4 5 9 11 11 MET 2.610 4.885 3.916 4 4 8 12 12 ALA 1.774 .930 1.641 4 1 5 13 13 SER 2.739 5.667 3.963 4 2 6 14 14 GLU 2.255 3.638 3.101 4 5 9 15 15 GLU 2.055 3.416 2.891 4 5 9 16 16 GLY 1.860 .000 1.860 4 0 4 17 17 GLN 1.702 1.778 1.745 4 5 9 18 18 VAL 1.391 1.402 1.396 4 3 7 19 19 ILE 1.253 1.514 1.390 4 4 8 20 20 ALA 1.110 1.138 1.116 4 1 5 21 21 CYS 1.115 1.050 1.094 4 2 6 22 22 HIS 1.286 2.021 1.764 4 6 10 23 23 THR .836 1.399 1.113 4 3 7 24 24 VAL .890 1.277 1.073 4 3 7 25 25 GLU 1.430 2.684 2.216 4 5 9 26 26 THR 1.301 1.419 1.353 4 3 7 27 27 TRP .897 .672 .743 4 10 14 28 28 ASN 1.561 2.137 1.871 4 4 8 29 29 GLU 1.903 2.900 2.506 4 5 9 30 30 GLN 1.604 1.894 1.771 4 5 9 31 31 LEU 1.639 1.225 1.447 4 4 8 32 32 GLN 2.109 2.909 2.584 4 5 9 33 33 LYS 2.169 2.785 2.530 4 5 9 34 34 ALA 2.087 1.973 2.064 4 1 5 35 35 ASN 2.307 2.436 2.372 4 4 8 36 36 GLU 2.819 3.603 3.278 4 5 9 37 37 SER 2.709 2.895 2.772 4 2 6 38 38 LYS 2.263 2.446 2.366 4 5 9 39 39 THR 1.905 2.222 2.047 4 3 7 40 40 LEU 1.462 1.317 1.392 4 4 8 41 41 VAL .840 .883 .859 4 3 7 42 42 VAL .562 1.829 1.271 4 3 7 43 43 VAL .676 .429 .583 4 3 7 44 44 ASP .885 2.219 1.689 4 4 8 45 45 PHE 1.212 1.463 1.377 4 7 11 46 46 THR 1.143 1.328 1.226 4 3 7 47 47 ALA 1.064 1.294 1.114 4 1 5 48 48 SER .773 .746 .764 4 2 6 49 49 TRP 1.154 1.319 1.274 4 10 14 50 50 CYS 1.279 1.291 1.283 4 2 6 51 51 GLY 1.763 .000 1.763 4 0 4 52 52 PRO 1.913 2.216 2.049 4 3 7 53 53 CYS 1.336 1.187 1.289 4 2 6 54 54 ARG 1.564 4.064 3.377 4 7 11 55 55 PHE 2.227 3.239 2.912 4 7 11 56 56 ILE 1.861 1.767 1.814 4 4 8 57 57 ALA 1.800 1.509 1.746 4 1 5 58 58 PRO 2.544 2.765 2.641 4 3 7 59 59 PHE 2.319 2.690 2.561 4 7 11 60 60 PHE 1.911 1.776 1.826 4 7 11 61 61 ALA 2.429 2.668 2.479 4 1 5 62 62 ASP 2.459 3.057 2.774 4 4 8 63 63 LEU 1.712 2.005 1.864 4 4 8 64 64 ALA 2.090 2.176 2.108 4 1 5 65 65 LYS 2.504 3.529 3.115 4 5 9 66 66 LYS 1.942 2.609 2.336 4 5 9 67 67 LEU 1.906 2.572 2.264 4 4 8 68 68 PRO 2.357 2.966 2.636 4 3 7 69 69 ASN 2.441 3.320 2.914 4 4 8 70 70 VAL 1.882 2.037 1.950 4 3 7 71 71 LEU 1.480 1.905 1.706 4 4 8 72 72 PHE 1.237 1.652 1.514 4 7 11 73 73 LEU .972 1.025 .998 4 4 8 74 74 LYS .843 1.910 1.531 4 5 9 75 75 VAL .570 .501 .542 4 3 7 76 76 ASP .685 1.008 .862 4 4 8 77 77 THR .971 1.845 1.413 4 3 7 78 78 ASP .953 1.385 1.189 4 4 8 79 79 GLU .777 1.678 1.354 4 5 9 80 80 LEU 1.172 1.978 1.626 4 4 8 81 81 LYS 1.273 2.643 2.145 4 5 9 82 82 SER 1.628 1.841 1.702 4 2 6 83 83 VAL 2.064 2.660 2.338 4 3 7 84 84 ALA 1.753 1.792 1.761 4 1 5 85 85 SER 1.498 1.689 1.564 4 2 6 86 86 ASP 1.340 1.594 1.473 4 4 8 87 87 TRP 1.312 1.159 1.205 4 10 14 88 88 ALA 1.573 1.394 1.539 4 1 5 89 89 ILE 1.619 1.348 1.490 4 4 8 90 90 GLN 1.484 2.538 2.135 4 5 9 91 91 ALA 1.344 1.684 1.419 4 1 5 92 92 MET 1.255 1.156 1.206 4 4 8 93 93 PRO 1.227 1.184 1.209 4 3 7 94 94 THR 1.147 1.319 1.224 4 3 7 95 95 PHE 1.132 1.374 1.291 4 7 11 96 96 MET .717 1.435 1.134 4 4 8 97 97 PHE .620 1.258 1.071 4 7 11 98 98 LEU .473 1.049 .814 4 4 8 99 99 LYS 1.067 .929 .993 4 5 9 100 100 GLU 1.886 2.571 2.292 4 5 9 101 101 GLY 1.843 .000 1.843 4 0 4 102 102 LYS 1.438 1.909 1.716 4 5 9 103 103 ILE 1.367 1.794 1.595 4 4 8 104 104 LEU 1.156 .559 .908 4 4 8 105 105 ASP 1.120 1.335 1.232 4 4 8 106 106 LYS 1.419 1.760 1.618 4 5 9 107 107 VAL 1.596 1.630 1.611 4 3 7 108 108 VAL 2.083 2.184 2.127 4 3 7 109 109 GLY 2.170 .000 2.170 4 0 4 110 110 ALA 2.426 2.217 2.386 4 1 5 111 111 LYS 2.586 3.667 3.232 4 5 9 112 112 LYS 2.699 6.530 5.189 4 5 9 113 113 ASP 2.618 4.501 3.682 4 4 8 114 114 GLU 2.270 2.961 2.676 4 5 9 115 115 LEU 2.010 1.933 1.972 4 4 8 116 116 GLN 1.991 3.628 3.013 4 5 9 117 117 SER 1.715 1.932 1.790 4 2 6 118 118 THR 1.470 1.581 1.519 4 3 7 119 119 ILE 1.399 1.684 1.548 4 4 8 120 120 ALA 1.272 1.392 1.297 4 1 5 121 121 LYS 1.081 1.480 1.318 4 5 9 122 122 HIS 1.065 .696 .862 4 6 10 123 123 LEU 1.209 1.859 1.568 4 4 8 124 124 ALA 3.520 4.441 3.772 3 1 4 ENDMDL Model RMS deviations: 2.5102 3.3670 2.9641 495 482 977 MODEL 2 1 1 MET 7.024 11.007 9.233 4 4 8 2 2 GLY 6.381 .000 6.381 4 0 4 3 3 HIS 5.376 8.337 7.298 4 6 10 4 4 HIS 5.103 3.160 4.051 4 6 10 5 5 HIS 5.193 7.102 6.407 4 6 10 6 6 HIS 5.807 7.987 7.195 4 6 10 7 7 HIS 4.349 3.427 3.823 4 6 10 8 8 HIS 6.134 8.579 7.694 4 6 10 9 9 LEU 5.370 8.402 7.051 4 4 8 10 10 GLU 4.460 5.872 5.291 4 5 9 11 11 MET 3.695 6.769 5.453 4 4 8 12 12 ALA 4.164 5.686 4.510 4 1 5 13 13 SER 2.378 1.491 2.124 4 2 6 14 14 GLU 1.442 2.196 1.898 4 5 9 15 15 GLU 1.463 3.385 2.705 4 5 9 16 16 GLY 1.249 .000 1.249 4 0 4 17 17 GLN .907 1.501 1.272 4 5 9 18 18 VAL .931 .934 .932 4 3 7 19 19 ILE .938 1.073 1.008 4 4 8 20 20 ALA .932 .883 .922 4 1 5 21 21 CYS .840 .892 .858 4 2 6 22 22 HIS 1.029 1.042 1.037 4 6 10 23 23 THR .875 1.273 1.064 4 3 7 24 24 VAL .556 .840 .692 4 3 7 25 25 GLU .612 1.673 1.312 4 5 9 26 26 THR .763 1.163 .955 4 3 7 27 27 TRP .510 .363 .411 4 10 14 28 28 ASN .786 1.077 .943 4 4 8 29 29 GLU 1.060 1.705 1.454 4 5 9 30 30 GLN 1.044 1.318 1.204 4 5 9 31 31 LEU 1.028 .729 .891 4 4 8 32 32 GLN 1.198 2.263 1.866 4 5 9 33 33 LYS 1.383 2.127 1.834 4 5 9 34 34 ALA 1.318 1.260 1.307 4 1 5 35 35 ASN 1.245 1.437 1.344 4 4 8 36 36 GLU 1.349 1.688 1.546 4 5 9 37 37 SER 1.474 1.483 1.477 4 2 6 38 38 LYS 1.358 2.110 1.814 4 5 9 39 39 THR 1.199 1.242 1.218 4 3 7 40 40 LEU 1.126 1.016 1.072 4 4 8 41 41 VAL .895 .859 .880 4 3 7 42 42 VAL .607 .751 .673 4 3 7 43 43 VAL .279 .201 .249 4 3 7 44 44 ASP .233 .859 .630 4 4 8 45 45 PHE .589 .900 .801 4 7 11 46 46 THR 1.102 .919 1.028 4 3 7 47 47 ALA 1.505 1.706 1.548 4 1 5 48 48 SER 1.560 1.615 1.578 4 2 6 49 49 TRP 1.614 1.760 1.719 4 10 14 50 50 CYS 1.827 1.955 1.871 4 2 6 51 51 GLY 2.055 .000 2.055 4 0 4 52 52 PRO 2.213 2.286 2.244 4 3 7 53 53 CYS 2.082 2.054 2.073 4 2 6 54 54 ARG 2.076 4.318 3.665 4 7 11 55 55 PHE 2.287 2.392 2.354 4 7 11 56 56 ILE 2.507 2.655 2.582 4 4 8 57 57 ALA 2.480 2.813 2.550 4 1 5 58 58 PRO 2.117 2.552 2.313 4 3 7 59 59 PHE 1.239 1.567 1.456 4 7 11 60 60 PHE .739 1.049 .948 4 7 11 61 61 ALA 1.053 1.410 1.134 4 1 5 62 62 ASP .831 1.090 .969 4 4 8 63 63 LEU .734 .554 .650 4 4 8 64 64 ALA 1.133 1.152 1.137 4 1 5 65 65 LYS 1.240 1.564 1.429 4 5 9 66 66 LYS 1.314 1.666 1.520 4 5 9 67 67 LEU 1.608 1.191 1.415 4 4 8 68 68 PRO 2.491 2.739 2.601 4 3 7 69 69 ASN 2.284 3.059 2.700 4 4 8 70 70 VAL 1.481 1.404 1.448 4 3 7 71 71 LEU 1.001 1.929 1.537 4 4 8 72 72 PHE .949 1.268 1.162 4 7 11 73 73 LEU .589 1.243 .973 4 4 8 74 74 LYS .589 .883 .766 4 5 9 75 75 VAL .638 .666 .650 4 3 7 76 76 ASP .955 1.585 1.309 4 4 8 77 77 THR 1.089 1.205 1.140 4 3 7 78 78 ASP 1.514 2.122 1.844 4 4 8 79 79 GLU 1.412 1.438 1.427 4 5 9 80 80 LEU .833 1.038 .941 4 4 8 81 81 LYS 1.032 1.527 1.330 4 5 9 82 82 SER .612 .722 .650 4 2 6 83 83 VAL .490 .193 .392 4 3 7 84 84 ALA .902 .889 .900 4 1 5 85 85 SER 1.067 .839 .997 4 2 6 86 86 ASP .984 .988 .986 4 4 8 87 87 TRP 1.066 .945 .981 4 10 14 88 88 ALA 1.432 1.774 1.507 4 1 5 89 89 ILE 1.417 1.185 1.306 4 4 8 90 90 GLN 1.929 2.245 2.110 4 5 9 91 91 ALA 1.938 2.267 2.008 4 1 5 92 92 MET 1.947 2.315 2.139 4 4 8 93 93 PRO 1.499 1.679 1.579 4 3 7 94 94 THR .832 1.136 .974 4 3 7 95 95 PHE .296 .721 .603 4 7 11 96 96 MET .298 .730 .558 4 4 8 97 97 PHE .578 .880 .784 4 7 11 98 98 LEU .803 1.346 1.108 4 4 8 99 99 LYS 1.031 1.261 1.164 4 5 9 100 100 GLU 1.129 1.332 1.246 4 5 9 101 101 GLY .918 .000 .918 4 0 4 102 102 LYS .934 1.831 1.500 4 5 9 103 103 ILE .805 .714 .761 4 4 8 104 104 LEU .859 1.047 .957 4 4 8 105 105 ASP .702 .985 .855 4 4 8 106 106 LYS .638 1.331 1.080 4 5 9 107 107 VAL .661 .419 .570 4 3 7 108 108 VAL 1.642 2.133 1.868 4 3 7 109 109 GLY 2.025 .000 2.025 4 0 4 110 110 ALA 2.556 2.858 2.619 4 1 5 111 111 LYS 2.065 2.313 2.206 4 5 9 112 112 LYS 2.116 2.945 2.610 4 5 9 113 113 ASP 1.772 1.988 1.883 4 4 8 114 114 GLU 1.256 2.099 1.775 4 5 9 115 115 LEU .931 1.011 .972 4 4 8 116 116 GLN 1.082 1.509 1.336 4 5 9 117 117 SER .746 1.669 1.140 4 2 6 118 118 THR .416 .374 .398 4 3 7 119 119 ILE .751 .943 .852 4 4 8 120 120 ALA .827 .968 .857 4 1 5 121 121 LYS .537 2.459 1.868 4 5 9 122 122 HIS .863 .600 .717 4 6 10 123 123 LEU 1.045 2.613 1.990 4 4 8 124 124 ALA 1.530 1.384 1.495 3 1 4 ENDMDL Model RMS deviations: 2.0797 2.8898 2.5122 495 482 977 MODEL 3 1 1 MET 25.758 30.096 28.011 4 4 8 2 2 GLY 22.214 .000 22.214 4 0 4 3 3 HIS 17.659 18.316 18.056 4 6 10 4 4 HIS 14.827 16.088 15.596 4 6 10 5 5 HIS 13.254 14.670 14.121 4 6 10 6 6 HIS 10.115 10.646 10.437 4 6 10 7 7 HIS 7.721 9.224 8.654 4 6 10 8 8 HIS 4.359 6.038 5.429 4 6 10 9 9 LEU 2.327 2.141 2.236 4 4 8 10 10 GLU 4.782 5.936 5.453 4 5 9 11 11 MET 4.957 7.401 6.299 4 4 8 12 12 ALA 4.046 4.490 4.139 4 1 5 13 13 SER 3.091 4.235 3.514 4 2 6 14 14 GLU 2.451 2.768 2.632 4 5 9 15 15 GLU 1.750 2.739 2.351 4 5 9 16 16 GLY 1.287 .000 1.287 4 0 4 17 17 GLN 1.475 2.362 2.017 4 5 9 18 18 VAL 1.724 2.069 1.880 4 3 7 19 19 ILE 1.886 2.236 2.068 4 4 8 20 20 ALA 1.924 1.866 1.912 4 1 5 21 21 CYS 1.945 1.987 1.959 4 2 6 22 22 HIS 1.896 2.794 2.474 4 6 10 23 23 THR 1.252 1.474 1.352 4 3 7 24 24 VAL .735 .485 .640 4 3 7 25 25 GLU 1.553 3.334 2.692 4 5 9 26 26 THR 1.942 2.459 2.179 4 3 7 27 27 TRP 1.213 .710 .883 4 10 14 28 28 ASN 1.476 1.862 1.680 4 4 8 29 29 GLU 2.013 2.676 2.404 4 5 9 30 30 GLN 1.684 1.893 1.803 4 5 9 31 31 LEU 1.352 .686 1.072 4 4 8 32 32 GLN 2.011 2.061 2.039 4 5 9 33 33 LYS 2.338 2.639 2.510 4 5 9 34 34 ALA 1.935 1.514 1.858 4 1 5 35 35 ASN 2.232 2.433 2.335 4 4 8 36 36 GLU 3.097 3.882 3.554 4 5 9 37 37 SER 3.166 3.170 3.167 4 2 6 38 38 LYS 2.678 3.877 3.397 4 5 9 39 39 THR 2.097 2.536 2.295 4 3 7 40 40 LEU 1.733 1.413 1.581 4 4 8 41 41 VAL 1.258 1.274 1.265 4 3 7 42 42 VAL 1.169 1.351 1.250 4 3 7 43 43 VAL .878 1.013 .938 4 3 7 44 44 ASP 1.108 2.999 2.261 4 4 8 45 45 PHE 1.347 1.151 1.226 4 7 11 46 46 THR 1.969 2.324 2.129 4 3 7 47 47 ALA 2.827 2.910 2.844 4 1 5 48 48 SER 3.558 3.709 3.609 4 2 6 49 49 TRP 3.917 3.738 3.790 4 10 14 50 50 CYS 3.246 2.749 3.089 4 2 6 51 51 GLY 3.189 .000 3.189 4 0 4 52 52 PRO 2.626 2.794 2.699 4 3 7 53 53 CYS 2.193 1.993 2.129 4 2 6 54 54 ARG 2.731 4.679 4.080 4 7 11 55 55 PHE 2.682 3.196 3.019 4 7 11 56 56 ILE 2.085 1.705 1.905 4 4 8 57 57 ALA 2.218 2.333 2.241 4 1 5 58 58 PRO 2.479 2.728 2.589 4 3 7 59 59 PHE 1.914 1.697 1.779 4 7 11 60 60 PHE 1.787 1.595 1.667 4 7 11 61 61 ALA 2.232 2.408 2.268 4 1 5 62 62 ASP 2.153 2.401 2.280 4 4 8 63 63 LEU 1.835 2.517 2.203 4 4 8 64 64 ALA 2.066 2.036 2.060 4 1 5 65 65 LYS 2.396 3.513 3.067 4 5 9 66 66 LYS 2.104 3.053 2.673 4 5 9 67 67 LEU 1.816 2.316 2.081 4 4 8 68 68 PRO 1.308 1.078 1.215 4 3 7 69 69 ASN 1.732 2.112 1.931 4 4 8 70 70 VAL 1.753 1.590 1.685 4 3 7 71 71 LEU 1.849 2.105 1.981 4 4 8 72 72 PHE 1.850 1.922 1.896 4 7 11 73 73 LEU 1.639 1.603 1.621 4 4 8 74 74 LYS 1.591 2.873 2.390 4 5 9 75 75 VAL 1.322 .772 1.120 4 3 7 76 76 ASP 1.762 2.569 2.203 4 4 8 77 77 THR 1.927 2.138 2.020 4 3 7 78 78 ASP 2.316 2.790 2.564 4 4 8 79 79 GLU 2.211 3.149 2.772 4 5 9 80 80 LEU 1.883 1.870 1.876 4 4 8 81 81 LYS 1.732 3.496 2.850 4 5 9 82 82 SER 1.715 1.867 1.767 4 2 6 83 83 VAL 1.653 1.786 1.711 4 3 7 84 84 ALA 1.465 1.495 1.471 4 1 5 85 85 SER 1.469 2.260 1.772 4 2 6 86 86 ASP 1.314 1.626 1.478 4 4 8 87 87 TRP .778 .792 .788 4 10 14 88 88 ALA 1.134 1.145 1.137 4 1 5 89 89 ILE 1.258 .982 1.129 4 4 8 90 90 GLN 1.546 1.337 1.434 4 5 9 91 91 ALA 1.528 1.552 1.533 4 1 5 92 92 MET 1.553 2.115 1.855 4 4 8 93 93 PRO 1.413 1.496 1.450 4 3 7 94 94 THR 1.023 1.106 1.059 4 3 7 95 95 PHE .704 1.632 1.370 4 7 11 96 96 MET .436 .851 .676 4 4 8 97 97 PHE .475 1.004 .850 4 7 11 98 98 LEU .798 1.047 .931 4 4 8 99 99 LYS 1.350 1.638 1.517 4 5 9 100 100 GLU 1.584 2.801 2.339 4 5 9 101 101 GLY .975 .000 .975 4 0 4 102 102 LYS 1.216 2.028 1.716 4 5 9 103 103 ILE 1.212 1.193 1.203 4 4 8 104 104 LEU .998 1.766 1.435 4 4 8 105 105 ASP .486 1.623 1.198 4 4 8 106 106 LYS .708 1.066 .924 4 5 9 107 107 VAL .921 1.032 .970 4 3 7 108 108 VAL 1.214 1.360 1.279 4 3 7 109 109 GLY 1.477 .000 1.477 4 0 4 110 110 ALA 1.773 1.777 1.774 4 1 5 111 111 LYS 1.908 1.876 1.890 4 5 9 112 112 LYS 1.931 2.148 2.054 4 5 9 113 113 ASP 1.750 2.902 2.396 4 4 8 114 114 GLU 1.275 1.369 1.328 4 5 9 115 115 LEU 1.373 1.395 1.384 4 4 8 116 116 GLN 1.793 2.006 1.914 4 5 9 117 117 SER 1.478 1.365 1.441 4 2 6 118 118 THR 1.310 .918 1.158 4 3 7 119 119 ILE 1.741 1.648 1.695 4 4 8 120 120 ALA 1.872 1.974 1.892 4 1 5 121 121 LYS 1.658 2.119 1.928 4 5 9 122 122 HIS 1.929 1.541 1.707 4 6 10 123 123 LEU 2.002 2.791 2.429 4 4 8 124 124 ALA 2.755 1.654 2.525 3 1 4 ENDMDL Model RMS deviations: 4.5017 5.1015 4.8070 495 482 977 MODEL 4 1 1 MET 13.553 13.068 13.312 4 4 8 2 2 GLY 11.618 .000 11.618 4 0 4 3 3 HIS 9.811 8.111 8.831 4 6 10 4 4 HIS 7.583 9.710 8.921 4 6 10 5 5 HIS 6.792 8.769 8.037 4 6 10 6 6 HIS 4.955 5.279 5.152 4 6 10 7 7 HIS 3.909 6.453 5.576 4 6 10 8 8 HIS 3.625 4.375 4.091 4 6 10 9 9 LEU 4.152 6.570 5.495 4 4 8 10 10 GLU 2.757 1.845 2.295 4 5 9 11 11 MET 2.829 5.612 4.444 4 4 8 12 12 ALA 1.638 1.777 1.667 4 1 5 13 13 SER 2.574 3.170 2.787 4 2 6 14 14 GLU 3.333 3.974 3.703 4 5 9 15 15 GLU 3.860 5.613 4.912 4 5 9 16 16 GLY 3.308 .000 3.308 4 0 4 17 17 GLN 2.680 2.061 2.357 4 5 9 18 18 VAL 2.528 2.611 2.564 4 3 7 19 19 ILE 1.981 2.578 2.299 4 4 8 20 20 ALA 1.728 1.864 1.756 4 1 5 21 21 CYS 1.124 1.189 1.146 4 2 6 22 22 HIS 1.140 2.044 1.739 4 6 10 23 23 THR 1.089 1.679 1.373 4 3 7 24 24 VAL 1.513 1.717 1.604 4 3 7 25 25 GLU 2.292 3.961 3.324 4 5 9 26 26 THR 2.099 2.233 2.157 4 3 7 27 27 TRP 1.669 1.118 1.299 4 10 14 28 28 ASN 2.400 3.209 2.834 4 4 8 29 29 GLU 2.754 3.929 3.456 4 5 9 30 30 GLN 2.203 2.646 2.459 4 5 9 31 31 LEU 2.163 1.498 1.860 4 4 8 32 32 GLN 3.240 4.241 3.828 4 5 9 33 33 LYS 3.438 4.290 3.934 4 5 9 34 34 ALA 2.755 1.946 2.614 4 1 5 35 35 ASN 3.222 3.318 3.270 4 4 8 36 36 GLU 4.040 4.977 4.584 4 5 9 37 37 SER 3.872 4.000 3.915 4 2 6 38 38 LYS 3.116 5.328 4.482 4 5 9 39 39 THR 2.412 2.854 2.611 4 3 7 40 40 LEU 1.611 1.106 1.382 4 4 8 41 41 VAL 1.091 1.285 1.178 4 3 7 42 42 VAL 1.018 1.017 1.018 4 3 7 43 43 VAL .689 .620 .660 4 3 7 44 44 ASP 1.214 2.858 2.196 4 4 8 45 45 PHE 1.662 1.440 1.524 4 7 11 46 46 THR 1.874 3.081 2.465 4 3 7 47 47 ALA 2.236 2.270 2.243 4 1 5 48 48 SER 2.053 2.671 2.278 4 2 6 49 49 TRP 2.442 2.376 2.395 4 10 14 50 50 CYS 2.453 2.253 2.388 4 2 6 51 51 GLY 3.007 .000 3.007 4 0 4 52 52 PRO 2.801 3.061 2.916 4 3 7 53 53 CYS 2.220 2.040 2.162 4 2 6 54 54 ARG 2.651 4.753 4.115 4 7 11 55 55 PHE 3.031 4.027 3.696 4 7 11 56 56 ILE 2.479 2.174 2.332 4 4 8 57 57 ALA 2.429 2.450 2.434 4 1 5 58 58 PRO 2.776 2.764 2.771 4 3 7 59 59 PHE 2.841 3.665 3.388 4 7 11 60 60 PHE 2.452 1.897 2.115 4 7 11 61 61 ALA 2.794 2.832 2.801 4 1 5 62 62 ASP 3.030 3.465 3.255 4 4 8 63 63 LEU 2.531 2.568 2.550 4 4 8 64 64 ALA 2.761 2.599 2.730 4 1 5 65 65 LYS 3.359 5.585 4.727 4 5 9 66 66 LYS 2.896 2.595 2.733 4 5 9 67 67 LEU 2.949 5.190 4.221 4 4 8 68 68 PRO 3.913 5.126 4.473 4 3 7 69 69 ASN 2.438 3.060 2.766 4 4 8 70 70 VAL 2.013 1.631 1.859 4 3 7 71 71 LEU 1.801 2.073 1.942 4 4 8 72 72 PHE 1.927 2.092 2.034 4 7 11 73 73 LEU 1.522 1.540 1.531 4 4 8 74 74 LYS 1.236 2.221 1.849 4 5 9 75 75 VAL .888 .362 .712 4 3 7 76 76 ASP 1.254 2.044 1.696 4 4 8 77 77 THR 1.729 2.423 2.055 4 3 7 78 78 ASP 2.081 2.725 2.424 4 4 8 79 79 GLU 1.755 1.580 1.660 4 5 9 80 80 LEU 1.327 1.136 1.235 4 4 8 81 81 LYS 2.356 2.140 2.239 4 5 9 82 82 SER 2.439 2.447 2.442 4 2 6 83 83 VAL 1.677 1.095 1.457 4 3 7 84 84 ALA 2.080 2.051 2.074 4 1 5 85 85 SER 2.982 3.131 3.032 4 2 6 86 86 ASP 2.845 3.246 3.052 4 4 8 87 87 TRP 2.076 1.737 1.840 4 10 14 88 88 ALA 2.501 2.764 2.555 4 1 5 89 89 ILE 2.594 1.857 2.256 4 4 8 90 90 GLN 2.504 3.014 2.799 4 5 9 91 91 ALA 2.394 2.827 2.487 4 1 5 92 92 MET 2.330 1.944 2.146 4 4 8 93 93 PRO 1.993 2.152 2.062 4 3 7 94 94 THR 1.452 1.553 1.496 4 3 7 95 95 PHE 1.059 1.684 1.488 4 7 11 96 96 MET .481 .827 .677 4 4 8 97 97 PHE .275 1.274 1.030 4 7 11 98 98 LEU .762 1.379 1.114 4 4 8 99 99 LYS 1.386 1.715 1.578 4 5 9 100 100 GLU 1.908 1.935 1.923 4 5 9 101 101 GLY 1.708 .000 1.708 4 0 4 102 102 LYS 1.504 3.202 2.588 4 5 9 103 103 ILE 1.300 1.136 1.221 4 4 8 104 104 LEU 1.043 .947 .996 4 4 8 105 105 ASP .781 1.085 .945 4 4 8 106 106 LYS 1.028 1.892 1.568 4 5 9 107 107 VAL 1.177 1.367 1.262 4 3 7 108 108 VAL 1.652 1.742 1.691 4 3 7 109 109 GLY 1.769 .000 1.769 4 0 4 110 110 ALA 1.974 2.027 1.984 4 1 5 111 111 LYS 1.754 2.214 2.022 4 5 9 112 112 LYS 1.705 3.215 2.652 4 5 9 113 113 ASP 1.461 1.683 1.576 4 4 8 114 114 GLU 1.338 2.286 1.923 4 5 9 115 115 LEU 1.141 1.468 1.315 4 4 8 116 116 GLN .858 1.112 1.007 4 5 9 117 117 SER .663 .673 .666 4 2 6 118 118 THR .657 .901 .771 4 3 7 119 119 ILE .493 1.171 .899 4 4 8 120 120 ALA .236 .174 .225 4 1 5 121 121 LYS .371 1.323 1.017 4 5 9 122 122 HIS .514 .247 .377 4 6 10 123 123 LEU .959 2.321 1.776 4 4 8 124 124 ALA 1.933 1.580 1.851 3 1 4 ENDMDL Model RMS deviations: 3.0321 3.5481 3.2968 495 482 977 MODEL 5 1 1 MET 16.143 17.459 16.814 4 4 8 2 2 GLY 13.481 .000 13.481 4 0 4 3 3 HIS 10.986 11.072 11.038 4 6 10 4 4 HIS 9.186 11.468 10.615 4 6 10 5 5 HIS 7.843 8.771 8.412 4 6 10 6 6 HIS 5.888 9.644 8.347 4 6 10 7 7 HIS 5.031 4.524 4.733 4 6 10 8 8 HIS 5.278 7.384 6.622 4 6 10 9 9 LEU 4.434 3.353 3.931 4 4 8 10 10 GLU 4.087 6.410 5.500 4 5 9 11 11 MET 2.727 4.139 3.505 4 4 8 12 12 ALA 1.818 1.634 1.782 4 1 5 13 13 SER 4.009 4.593 4.213 4 2 6 14 14 GLU 3.549 4.692 4.223 4 5 9 15 15 GLU 3.618 5.024 4.454 4 5 9 16 16 GLY 3.152 .000 3.152 4 0 4 17 17 GLN 2.422 2.892 2.693 4 5 9 18 18 VAL 1.734 1.772 1.750 4 3 7 19 19 ILE 1.245 1.740 1.513 4 4 8 20 20 ALA 1.124 1.058 1.111 4 1 5 21 21 CYS .902 .869 .891 4 2 6 22 22 HIS 1.620 1.475 1.534 4 6 10 23 23 THR 1.709 2.143 1.907 4 3 7 24 24 VAL 1.943 2.325 2.116 4 3 7 25 25 GLU 2.300 1.983 2.130 4 5 9 26 26 THR 2.015 2.152 2.075 4 3 7 27 27 TRP 1.508 .934 1.128 4 10 14 28 28 ASN 1.787 2.317 2.070 4 4 8 29 29 GLU 2.021 2.323 2.194 4 5 9 30 30 GLN 1.562 2.073 1.863 4 5 9 31 31 LEU 1.189 1.068 1.130 4 4 8 32 32 GLN 1.354 2.160 1.846 4 5 9 33 33 LYS 1.520 2.325 2.007 4 5 9 34 34 ALA 1.227 1.018 1.188 4 1 5 35 35 ASN 1.138 1.089 1.113 4 4 8 36 36 GLU 1.621 2.636 2.242 4 5 9 37 37 SER 1.670 1.816 1.720 4 2 6 38 38 LYS 1.335 1.516 1.438 4 5 9 39 39 THR 1.198 1.445 1.310 4 3 7 40 40 LEU 1.230 1.369 1.301 4 4 8 41 41 VAL .974 .806 .906 4 3 7 42 42 VAL 1.037 1.505 1.259 4 3 7 43 43 VAL .744 .430 .629 4 3 7 44 44 ASP .751 1.490 1.180 4 4 8 45 45 PHE .866 1.066 .998 4 7 11 46 46 THR .659 .718 .685 4 3 7 47 47 ALA .272 .386 .298 4 1 5 48 48 SER .285 1.199 .731 4 2 6 49 49 TRP .834 1.633 1.450 4 10 14 50 50 CYS 1.134 1.415 1.235 4 2 6 51 51 GLY 1.697 .000 1.697 4 0 4 52 52 PRO 1.987 2.158 2.062 4 3 7 53 53 CYS 1.604 1.542 1.583 4 2 6 54 54 ARG 1.579 2.590 2.275 4 7 11 55 55 PHE 2.102 2.776 2.552 4 7 11 56 56 ILE 2.059 2.162 2.111 4 4 8 57 57 ALA 1.812 1.563 1.765 4 1 5 58 58 PRO 2.162 2.336 2.238 4 3 7 59 59 PHE 2.279 2.779 2.608 4 7 11 60 60 PHE 1.810 1.576 1.665 4 7 11 61 61 ALA 2.041 1.910 2.016 4 1 5 62 62 ASP 2.528 3.212 2.890 4 4 8 63 63 LEU 2.113 2.178 2.146 4 4 8 64 64 ALA 2.086 1.752 2.023 4 1 5 65 65 LYS 2.718 3.652 3.270 4 5 9 66 66 LYS 2.229 2.904 2.626 4 5 9 67 67 LEU 1.960 2.316 2.145 4 4 8 68 68 PRO 1.732 1.733 1.732 4 3 7 69 69 ASN 1.940 2.560 2.271 4 4 8 70 70 VAL 1.780 1.775 1.778 4 3 7 71 71 LEU 1.377 1.721 1.559 4 4 8 72 72 PHE 1.169 2.056 1.785 4 7 11 73 73 LEU .800 1.258 1.054 4 4 8 74 74 LYS .533 1.176 .946 4 5 9 75 75 VAL .423 .396 .412 4 3 7 76 76 ASP .240 .810 .598 4 4 8 77 77 THR .718 .934 .817 4 3 7 78 78 ASP 1.117 1.465 1.303 4 4 8 79 79 GLU 1.273 1.743 1.552 4 5 9 80 80 LEU .940 1.299 1.134 4 4 8 81 81 LYS 1.187 2.248 1.853 4 5 9 82 82 SER 1.420 1.556 1.466 4 2 6 83 83 VAL 1.310 1.180 1.256 4 3 7 84 84 ALA 1.207 .995 1.168 4 1 5 85 85 SER 1.631 1.861 1.711 4 2 6 86 86 ASP 1.542 1.741 1.645 4 4 8 87 87 TRP 1.593 1.123 1.275 4 10 14 88 88 ALA 1.651 2.102 1.750 4 1 5 89 89 ILE 1.215 1.003 1.114 4 4 8 90 90 GLN 1.405 2.439 2.045 4 5 9 91 91 ALA 1.474 1.651 1.511 4 1 5 92 92 MET 1.388 1.469 1.429 4 4 8 93 93 PRO 1.390 1.372 1.383 4 3 7 94 94 THR 1.304 1.413 1.352 4 3 7 95 95 PHE 1.208 1.797 1.608 4 7 11 96 96 MET .886 1.123 1.012 4 4 8 97 97 PHE .921 1.684 1.454 4 7 11 98 98 LEU .697 .895 .802 4 4 8 99 99 LYS .549 1.374 1.088 4 5 9 100 100 GLU .722 1.023 .902 4 5 9 101 101 GLY .772 .000 .772 4 0 4 102 102 LYS .562 2.497 1.898 4 5 9 103 103 ILE 1.064 1.179 1.123 4 4 8 104 104 LEU 1.514 1.274 1.399 4 4 8 105 105 ASP 1.556 2.288 1.957 4 4 8 106 106 LYS 1.597 1.514 1.551 4 5 9 107 107 VAL 1.736 1.781 1.756 4 3 7 108 108 VAL 2.182 2.271 2.221 4 3 7 109 109 GLY 2.359 .000 2.359 4 0 4 110 110 ALA 2.859 2.634 2.816 4 1 5 111 111 LYS 3.131 3.914 3.588 4 5 9 112 112 LYS 3.577 4.632 4.196 4 5 9 113 113 ASP 3.492 3.606 3.550 4 4 8 114 114 GLU 3.279 2.975 3.114 4 5 9 115 115 LEU 3.177 3.008 3.094 4 4 8 116 116 GLN 3.278 3.631 3.478 4 5 9 117 117 SER 3.200 3.251 3.217 4 2 6 118 118 THR 2.930 2.957 2.942 4 3 7 119 119 ILE 2.825 2.983 2.905 4 4 8 120 120 ALA 2.661 2.999 2.732 4 1 5 121 121 LYS 2.239 2.779 2.553 4 5 9 122 122 HIS 1.919 2.126 2.045 4 6 10 123 123 LEU 2.144 2.456 2.305 4 4 8 124 124 ALA 1.365 1.427 1.381 3 1 4 ENDMDL Model RMS deviations: 3.1567 3.7150 3.4435 495 482 977 MODEL 6 1 1 MET 10.662 11.669 11.177 4 4 8 2 2 GLY 10.494 .000 10.494 4 0 4 3 3 HIS 9.837 11.728 11.010 4 6 10 4 4 HIS 7.248 8.115 7.780 4 6 10 5 5 HIS 6.615 5.651 6.055 4 6 10 6 6 HIS 5.134 8.175 7.116 4 6 10 7 7 HIS 5.744 6.625 6.288 4 6 10 8 8 HIS 5.131 6.920 6.266 4 6 10 9 9 LEU 6.296 9.232 7.901 4 4 8 10 10 GLU 3.354 1.536 2.512 4 5 9 11 11 MET 2.375 6.291 4.755 4 4 8 12 12 ALA 1.435 2.534 1.712 4 1 5 13 13 SER 2.184 2.266 2.212 4 2 6 14 14 GLU 3.753 4.620 4.256 4 5 9 15 15 GLU 3.310 7.097 5.732 4 5 9 16 16 GLY 2.290 .000 2.290 4 0 4 17 17 GLN 1.902 3.456 2.871 4 5 9 18 18 VAL 1.441 2.218 1.815 4 3 7 19 19 ILE 1.426 1.569 1.499 4 4 8 20 20 ALA 1.646 1.840 1.687 4 1 5 21 21 CYS 1.627 1.449 1.570 4 2 6 22 22 HIS 2.029 1.886 1.945 4 6 10 23 23 THR 2.273 2.678 2.454 4 3 7 24 24 VAL 2.258 2.504 2.366 4 3 7 25 25 GLU 2.397 2.615 2.520 4 5 9 26 26 THR 2.070 2.114 2.089 4 3 7 27 27 TRP 1.592 1.314 1.399 4 10 14 28 28 ASN 1.751 2.193 1.984 4 4 8 29 29 GLU 1.775 2.614 2.279 4 5 9 30 30 GLN 1.280 1.697 1.526 4 5 9 31 31 LEU .879 .863 .871 4 4 8 32 32 GLN 1.186 1.839 1.583 4 5 9 33 33 LYS 1.384 3.622 2.853 4 5 9 34 34 ALA 1.135 .987 1.107 4 1 5 35 35 ASN 1.026 1.051 1.039 4 4 8 36 36 GLU 1.268 1.692 1.518 4 5 9 37 37 SER 1.269 1.281 1.273 4 2 6 38 38 LYS 1.236 2.060 1.743 4 5 9 39 39 THR 1.158 1.075 1.123 4 3 7 40 40 LEU 1.222 1.199 1.211 4 4 8 41 41 VAL 1.071 1.070 1.071 4 3 7 42 42 VAL 1.014 1.912 1.468 4 3 7 43 43 VAL .413 .674 .540 4 3 7 44 44 ASP .594 1.058 .858 4 4 8 45 45 PHE .746 1.171 1.037 4 7 11 46 46 THR 1.270 1.228 1.252 4 3 7 47 47 ALA 1.851 2.027 1.888 4 1 5 48 48 SER 2.259 2.709 2.418 4 2 6 49 49 TRP 2.409 2.423 2.419 4 10 14 50 50 CYS 2.087 2.347 2.177 4 2 6 51 51 GLY 1.602 .000 1.602 4 0 4 52 52 PRO 1.090 1.809 1.443 4 3 7 53 53 CYS 1.317 1.956 1.559 4 2 6 54 54 ARG 1.286 2.460 2.110 4 7 11 55 55 PHE .627 1.020 .897 4 7 11 56 56 ILE .569 .288 .451 4 4 8 57 57 ALA 1.317 1.582 1.374 4 1 5 58 58 PRO 1.943 1.946 1.945 4 3 7 59 59 PHE 1.721 1.986 1.894 4 7 11 60 60 PHE 1.563 1.684 1.641 4 7 11 61 61 ALA 2.193 2.245 2.204 4 1 5 62 62 ASP 2.445 2.859 2.660 4 4 8 63 63 LEU 1.989 1.670 1.836 4 4 8 64 64 ALA 2.033 1.970 2.021 4 1 5 65 65 LYS 2.291 2.969 2.689 4 5 9 66 66 LYS 2.050 1.784 1.907 4 5 9 67 67 LEU 1.921 1.249 1.620 4 4 8 68 68 PRO 2.310 2.757 2.511 4 3 7 69 69 ASN 1.470 1.551 1.511 4 4 8 70 70 VAL 1.538 1.385 1.474 4 3 7 71 71 LEU 1.352 1.778 1.580 4 4 8 72 72 PHE 1.159 1.464 1.361 4 7 11 73 73 LEU .946 1.435 1.216 4 4 8 74 74 LYS 1.062 2.336 1.880 4 5 9 75 75 VAL .944 1.347 1.135 4 3 7 76 76 ASP 1.561 1.828 1.700 4 4 8 77 77 THR 1.772 2.304 2.017 4 3 7 78 78 ASP 1.892 2.019 1.957 4 4 8 79 79 GLU 1.931 1.718 1.816 4 5 9 80 80 LEU 1.790 1.838 1.814 4 4 8 81 81 LYS 1.973 4.591 3.666 4 5 9 82 82 SER 1.973 1.733 1.896 4 2 6 83 83 VAL 1.463 1.495 1.477 4 3 7 84 84 ALA 1.301 1.203 1.282 4 1 5 85 85 SER 1.494 2.226 1.772 4 2 6 86 86 ASP 1.314 1.425 1.371 4 4 8 87 87 TRP 1.012 .841 .894 4 10 14 88 88 ALA 1.150 1.061 1.132 4 1 5 89 89 ILE 1.586 1.385 1.489 4 4 8 90 90 GLN 1.943 3.297 2.778 4 5 9 91 91 ALA 1.515 1.662 1.545 4 1 5 92 92 MET 1.373 2.468 1.997 4 4 8 93 93 PRO .944 .838 .900 4 3 7 94 94 THR .608 .941 .769 4 3 7 95 95 PHE .540 .898 .787 4 7 11 96 96 MET .362 .840 .647 4 4 8 97 97 PHE .506 1.187 .995 4 7 11 98 98 LEU .830 1.166 1.012 4 4 8 99 99 LYS 1.558 2.130 1.897 4 5 9 100 100 GLU 2.275 3.294 2.886 4 5 9 101 101 GLY 1.672 .000 1.672 4 0 4 102 102 LYS 1.218 2.258 1.869 4 5 9 103 103 ILE .664 .497 .586 4 4 8 104 104 LEU .734 1.376 1.103 4 4 8 105 105 ASP .885 1.589 1.286 4 4 8 106 106 LYS 1.215 1.566 1.420 4 5 9 107 107 VAL .908 .964 .933 4 3 7 108 108 VAL 1.085 1.560 1.310 4 3 7 109 109 GLY .898 .000 .898 4 0 4 110 110 ALA .974 .854 .951 4 1 5 111 111 LYS .876 1.467 1.239 4 5 9 112 112 LYS .886 1.529 1.284 4 5 9 113 113 ASP 1.353 2.365 1.926 4 4 8 114 114 GLU 1.082 .931 1.001 4 5 9 115 115 LEU .806 .406 .638 4 4 8 116 116 GLN 1.341 1.797 1.611 4 5 9 117 117 SER 1.564 1.624 1.584 4 2 6 118 118 THR 1.329 .836 1.144 4 3 7 119 119 ILE 1.660 1.516 1.590 4 4 8 120 120 ALA 2.214 2.149 2.201 4 1 5 121 121 LYS 2.297 2.896 2.646 4 5 9 122 122 HIS 2.544 1.581 2.022 4 6 10 123 123 LEU 3.067 2.450 2.776 4 4 8 124 124 ALA 4.977 6.021 5.257 3 1 4 ENDMDL Model RMS deviations: 2.6560 3.3418 3.0139 495 482 977 MODEL 7 1 1 MET 6.282 5.712 6.003 4 4 8 2 2 GLY 5.981 .000 5.981 4 0 4 3 3 HIS 4.667 7.390 6.441 4 6 10 4 4 HIS 4.427 3.189 3.734 4 6 10 5 5 HIS 6.207 8.223 7.482 4 6 10 6 6 HIS 5.987 9.066 7.978 4 6 10 7 7 HIS 4.910 7.693 6.719 4 6 10 8 8 HIS 3.113 4.643 4.100 4 6 10 9 9 LEU 2.890 5.999 4.709 4 4 8 10 10 GLU 1.694 5.106 3.970 4 5 9 11 11 MET 1.110 3.395 2.526 4 4 8 12 12 ALA 2.913 3.776 3.105 4 1 5 13 13 SER 2.698 3.741 3.085 4 2 6 14 14 GLU 2.661 3.133 2.933 4 5 9 15 15 GLU 1.590 1.942 1.794 4 5 9 16 16 GLY 1.015 .000 1.015 4 0 4 17 17 GLN .866 1.508 1.264 4 5 9 18 18 VAL .724 .828 .770 4 3 7 19 19 ILE .599 .819 .717 4 4 8 20 20 ALA .758 .862 .780 4 1 5 21 21 CYS .652 .747 .685 4 2 6 22 22 HIS .505 .623 .579 4 6 10 23 23 THR .510 .915 .712 4 3 7 24 24 VAL .368 .753 .566 4 3 7 25 25 GLU .253 2.029 1.522 4 5 9 26 26 THR .242 .449 .346 4 3 7 27 27 TRP .268 .496 .443 4 10 14 28 28 ASN .528 .928 .755 4 4 8 29 29 GLU .660 .920 .815 4 5 9 30 30 GLN .526 .592 .563 4 5 9 31 31 LEU .598 .341 .487 4 4 8 32 32 GLN .928 1.459 1.251 4 5 9 33 33 LYS 1.044 1.175 1.118 4 5 9 34 34 ALA .867 .640 .827 4 1 5 35 35 ASN .984 1.262 1.132 4 4 8 36 36 GLU 1.278 1.566 1.445 4 5 9 37 37 SER 1.201 1.365 1.258 4 2 6 38 38 LYS .912 1.361 1.183 4 5 9 39 39 THR .928 1.036 .976 4 3 7 40 40 LEU .842 .868 .855 4 4 8 41 41 VAL .827 .961 .887 4 3 7 42 42 VAL .706 1.638 1.197 4 3 7 43 43 VAL .261 .414 .336 4 3 7 44 44 ASP .287 .869 .647 4 4 8 45 45 PHE .415 1.070 .890 4 7 11 46 46 THR .585 1.061 .823 4 3 7 47 47 ALA .605 .495 .585 4 1 5 48 48 SER .618 1.584 1.045 4 2 6 49 49 TRP .323 .386 .369 4 10 14 50 50 CYS .296 .439 .350 4 2 6 51 51 GLY .242 .000 .242 4 0 4 52 52 PRO .352 .496 .419 4 3 7 53 53 CYS .332 .527 .408 4 2 6 54 54 ARG .159 1.416 1.134 4 7 11 55 55 PHE .167 .755 .611 4 7 11 56 56 ILE .240 .226 .233 4 4 8 57 57 ALA .307 .242 .295 4 1 5 58 58 PRO .516 .651 .578 4 3 7 59 59 PHE .611 1.202 1.027 4 7 11 60 60 PHE .576 .656 .628 4 7 11 61 61 ALA .624 .560 .612 4 1 5 62 62 ASP .728 1.072 .916 4 4 8 63 63 LEU .555 .777 .675 4 4 8 64 64 ALA .663 .661 .663 4 1 5 65 65 LYS .728 2.341 1.811 4 5 9 66 66 LYS .547 1.734 1.343 4 5 9 67 67 LEU .484 1.453 1.083 4 4 8 68 68 PRO .189 .452 .328 4 3 7 69 69 ASN .448 1.008 .780 4 4 8 70 70 VAL .674 .612 .648 4 3 7 71 71 LEU .504 1.554 1.155 4 4 8 72 72 PHE .559 .823 .738 4 7 11 73 73 LEU .511 .484 .498 4 4 8 74 74 LYS .637 1.115 .933 4 5 9 75 75 VAL .643 .898 .763 4 3 7 76 76 ASP .648 1.126 .919 4 4 8 77 77 THR .878 1.522 1.197 4 3 7 78 78 ASP .790 1.242 1.041 4 4 8 79 79 GLU .699 .996 .877 4 5 9 80 80 LEU .600 .977 .811 4 4 8 81 81 LYS .572 2.993 2.263 4 5 9 82 82 SER .750 1.063 .867 4 2 6 83 83 VAL .804 .710 .765 4 3 7 84 84 ALA .779 .852 .794 4 1 5 85 85 SER .899 .857 .886 4 2 6 86 86 ASP .916 1.392 1.178 4 4 8 87 87 TRP .469 1.010 .890 4 10 14 88 88 ALA .488 .657 .526 4 1 5 89 89 ILE .337 .449 .397 4 4 8 90 90 GLN .436 2.310 1.746 4 5 9 91 91 ALA .577 .621 .586 4 1 5 92 92 MET .308 .827 .624 4 4 8 93 93 PRO .268 .333 .297 4 3 7 94 94 THR .274 .323 .296 4 3 7 95 95 PHE .306 .702 .590 4 7 11 96 96 MET .423 .848 .670 4 4 8 97 97 PHE .631 1.234 1.056 4 7 11 98 98 LEU .712 1.173 .970 4 4 8 99 99 LYS .849 1.386 1.178 4 5 9 100 100 GLU 1.014 2.057 1.675 4 5 9 101 101 GLY .755 .000 .755 4 0 4 102 102 LYS .769 1.266 1.074 4 5 9 103 103 ILE .834 1.031 .938 4 4 8 104 104 LEU .805 .800 .803 4 4 8 105 105 ASP .580 .983 .807 4 4 8 106 106 LYS .400 1.259 .975 4 5 9 107 107 VAL .281 .404 .339 4 3 7 108 108 VAL .319 .746 .545 4 3 7 109 109 GLY .252 .000 .252 4 0 4 110 110 ALA .219 .345 .250 4 1 5 111 111 LYS .114 .920 .690 4 5 9 112 112 LYS .149 2.213 1.652 4 5 9 113 113 ASP .272 1.333 .962 4 4 8 114 114 GLU .592 1.314 1.056 4 5 9 115 115 LEU .641 .722 .683 4 4 8 116 116 GLN .785 1.663 1.346 4 5 9 117 117 SER .890 .625 .811 4 2 6 118 118 THR .729 .621 .684 4 3 7 119 119 ILE .971 .992 .982 4 4 8 120 120 ALA 1.396 1.512 1.420 4 1 5 121 121 LYS 1.369 1.862 1.661 4 5 9 122 122 HIS 1.080 .617 .833 4 6 10 123 123 LEU 2.332 2.116 2.227 4 4 8 124 124 ALA 3.209 3.291 3.230 3 1 4 ENDMDL Model RMS deviations: 1.6152 2.4650 2.0783 495 482 977 MODEL 8 1 1 MET 14.906 13.242 14.099 4 4 8 2 2 GLY 11.990 .000 11.990 4 0 4 3 3 HIS 8.957 8.278 8.556 4 6 10 4 4 HIS 6.467 7.351 7.010 4 6 10 5 5 HIS 3.707 4.963 4.503 4 6 10 6 6 HIS 3.944 5.188 4.730 4 6 10 7 7 HIS 4.005 6.964 5.960 4 6 10 8 8 HIS 3.341 2.526 2.879 4 6 10 9 9 LEU 3.252 5.383 4.447 4 4 8 10 10 GLU 3.294 3.707 3.529 4 5 9 11 11 MET 2.424 3.820 3.199 4 4 8 12 12 ALA 1.842 3.278 2.206 4 1 5 13 13 SER 2.018 4.002 2.838 4 2 6 14 14 GLU 2.419 5.023 4.076 4 5 9 15 15 GLU 1.613 1.653 1.635 4 5 9 16 16 GLY 1.149 .000 1.149 4 0 4 17 17 GLN 1.558 2.470 2.114 4 5 9 18 18 VAL 1.413 1.531 1.465 4 3 7 19 19 ILE .950 1.233 1.101 4 4 8 20 20 ALA .775 .912 .804 4 1 5 21 21 CYS .603 1.140 .822 4 2 6 22 22 HIS .320 .566 .483 4 6 10 23 23 THR .348 .445 .392 4 3 7 24 24 VAL .412 .607 .505 4 3 7 25 25 GLU .841 3.251 2.487 4 5 9 26 26 THR .712 1.045 .871 4 3 7 27 27 TRP .303 .373 .354 4 10 14 28 28 ASN .672 1.247 1.002 4 4 8 29 29 GLU .773 1.411 1.171 4 5 9 30 30 GLN .498 .844 .711 4 5 9 31 31 LEU .475 .330 .409 4 4 8 32 32 GLN .577 1.520 1.196 4 5 9 33 33 LYS .648 3.851 2.903 4 5 9 34 34 ALA .927 1.002 .942 4 1 5 35 35 ASN 1.037 1.275 1.162 4 4 8 36 36 GLU 1.018 1.656 1.408 4 5 9 37 37 SER 1.103 1.090 1.098 4 2 6 38 38 LYS 1.343 1.940 1.701 4 5 9 39 39 THR 1.079 1.074 1.077 4 3 7 40 40 LEU 1.041 .902 .974 4 4 8 41 41 VAL .833 .970 .894 4 3 7 42 42 VAL .575 .864 .713 4 3 7 43 43 VAL .325 .232 .289 4 3 7 44 44 ASP .643 1.331 1.045 4 4 8 45 45 PHE .767 .909 .860 4 7 11 46 46 THR .741 1.391 1.069 4 3 7 47 47 ALA .849 .832 .846 4 1 5 48 48 SER 1.047 1.418 1.183 4 2 6 49 49 TRP 1.175 1.057 1.092 4 10 14 50 50 CYS 1.226 1.129 1.194 4 2 6 51 51 GLY 1.137 .000 1.137 4 0 4 52 52 PRO .856 .924 .885 4 3 7 53 53 CYS .959 .968 .962 4 2 6 54 54 ARG 1.091 4.190 3.406 4 7 11 55 55 PHE .890 1.053 .997 4 7 11 56 56 ILE .668 .403 .552 4 4 8 57 57 ALA .805 .820 .808 4 1 5 58 58 PRO 1.136 1.198 1.163 4 3 7 59 59 PHE 1.264 2.134 1.866 4 7 11 60 60 PHE 1.119 1.053 1.077 4 7 11 61 61 ALA 1.174 1.210 1.181 4 1 5 62 62 ASP 1.121 1.210 1.167 4 4 8 63 63 LEU 1.104 2.214 1.750 4 4 8 64 64 ALA 1.115 1.016 1.096 4 1 5 65 65 LYS 1.616 1.724 1.677 4 5 9 66 66 LYS 1.565 1.711 1.648 4 5 9 67 67 LEU 2.442 4.819 3.820 4 4 8 68 68 PRO 4.103 5.634 4.819 4 3 7 69 69 ASN 1.900 2.498 2.219 4 4 8 70 70 VAL 1.289 .999 1.173 4 3 7 71 71 LEU 1.248 1.766 1.529 4 4 8 72 72 PHE 1.124 1.652 1.482 4 7 11 73 73 LEU .617 .761 .692 4 4 8 74 74 LYS .529 1.824 1.405 4 5 9 75 75 VAL .388 .274 .344 4 3 7 76 76 ASP .318 .967 .720 4 4 8 77 77 THR .270 .936 .646 4 3 7 78 78 ASP .238 .934 .681 4 4 8 79 79 GLU .291 1.036 .796 4 5 9 80 80 LEU .295 1.087 .797 4 4 8 81 81 LYS .447 1.291 1.008 4 5 9 82 82 SER .595 .647 .613 4 2 6 83 83 VAL .815 .835 .824 4 3 7 84 84 ALA .852 .822 .846 4 1 5 85 85 SER .707 1.104 .860 4 2 6 86 86 ASP .779 .965 .877 4 4 8 87 87 TRP .864 .905 .893 4 10 14 88 88 ALA .946 .885 .934 4 1 5 89 89 ILE 1.208 1.456 1.338 4 4 8 90 90 GLN 1.244 3.783 2.939 4 5 9 91 91 ALA 1.395 2.441 1.658 4 1 5 92 92 MET 1.170 1.122 1.146 4 4 8 93 93 PRO .817 .850 .831 4 3 7 94 94 THR .597 .783 .683 4 3 7 95 95 PHE .274 1.320 1.066 4 7 11 96 96 MET .332 1.693 1.220 4 4 8 97 97 PHE .564 .809 .729 4 7 11 98 98 LEU .716 1.350 1.080 4 4 8 99 99 LYS 1.017 1.366 1.224 4 5 9 100 100 GLU 1.217 2.310 1.903 4 5 9 101 101 GLY 1.072 .000 1.072 4 0 4 102 102 LYS 1.123 1.125 1.124 4 5 9 103 103 ILE 1.177 1.214 1.195 4 4 8 104 104 LEU 1.163 1.236 1.200 4 4 8 105 105 ASP 1.138 1.491 1.326 4 4 8 106 106 LYS 1.229 2.036 1.725 4 5 9 107 107 VAL .852 .765 .816 4 3 7 108 108 VAL 1.037 1.381 1.196 4 3 7 109 109 GLY .641 .000 .641 4 0 4 110 110 ALA .381 .448 .395 4 1 5 111 111 LYS .184 .977 .739 4 5 9 112 112 LYS .493 .892 .742 4 5 9 113 113 ASP .843 1.376 1.141 4 4 8 114 114 GLU .849 2.077 1.648 4 5 9 115 115 LEU .616 .268 .475 4 4 8 116 116 GLN .835 1.243 1.081 4 5 9 117 117 SER .994 1.117 1.036 4 2 6 118 118 THR .839 .736 .797 4 3 7 119 119 ILE .853 1.160 1.018 4 4 8 120 120 ALA 1.137 1.164 1.143 4 1 5 121 121 LYS 1.157 1.807 1.552 4 5 9 122 122 HIS 1.171 1.202 1.190 4 6 10 123 123 LEU 1.339 1.293 1.317 4 4 8 124 124 ALA 1.081 1.401 1.169 3 1 4 ENDMDL Model RMS deviations: 2.3870 2.7596 2.5776 495 482 977 MODEL 9 1 1 MET 28.583 31.857 30.264 4 4 8 2 2 GLY 24.537 .000 24.537 4 0 4 3 3 HIS 21.459 21.815 21.673 4 6 10 4 4 HIS 17.773 21.647 20.187 4 6 10 5 5 HIS 13.783 15.269 14.693 4 6 10 6 6 HIS 10.007 10.777 10.476 4 6 10 7 7 HIS 7.655 6.535 7.005 4 6 10 8 8 HIS 5.439 8.864 7.680 4 6 10 9 9 LEU 4.705 4.023 4.377 4 4 8 10 10 GLU 3.786 6.177 5.250 4 5 9 11 11 MET 3.460 7.117 5.595 4 4 8 12 12 ALA 4.110 4.780 4.252 4 1 5 13 13 SER 5.988 7.370 6.481 4 2 6 14 14 GLU 6.593 8.820 7.908 4 5 9 15 15 GLU 5.798 4.286 5.015 4 5 9 16 16 GLY 5.608 .000 5.608 4 0 4 17 17 GLN 5.244 6.941 6.244 4 5 9 18 18 VAL 4.101 3.585 3.888 4 3 7 19 19 ILE 3.037 3.763 3.419 4 4 8 20 20 ALA 2.468 2.553 2.486 4 1 5 21 21 CYS 1.574 1.978 1.719 4 2 6 22 22 HIS 1.015 1.539 1.354 4 6 10 23 23 THR 1.620 1.962 1.775 4 3 7 24 24 VAL 2.507 2.796 2.635 4 3 7 25 25 GLU 3.261 5.263 4.485 4 5 9 26 26 THR 2.953 2.798 2.888 4 3 7 27 27 TRP 2.608 1.738 2.025 4 10 14 28 28 ASN 3.520 4.191 3.870 4 4 8 29 29 GLU 3.985 5.919 5.150 4 5 9 30 30 GLN 3.619 3.579 3.596 4 5 9 31 31 LEU 3.683 3.037 3.375 4 4 8 32 32 GLN 4.538 6.051 5.431 4 5 9 33 33 LYS 4.637 4.659 4.649 4 5 9 34 34 ALA 4.266 3.568 4.135 4 1 5 35 35 ASN 4.886 4.971 4.929 4 4 8 36 36 GLU 6.004 6.229 6.130 4 5 9 37 37 SER 5.818 6.135 5.926 4 2 6 38 38 LYS 4.807 6.849 6.028 4 5 9 39 39 THR 3.801 4.520 4.124 4 3 7 40 40 LEU 2.792 2.313 2.564 4 4 8 41 41 VAL 1.719 1.940 1.817 4 3 7 42 42 VAL 1.335 1.587 1.448 4 3 7 43 43 VAL .787 .702 .752 4 3 7 44 44 ASP 1.020 1.775 1.447 4 4 8 45 45 PHE 1.105 1.032 1.059 4 7 11 46 46 THR 1.450 1.308 1.391 4 3 7 47 47 ALA 2.146 2.091 2.135 4 1 5 48 48 SER 2.741 2.468 2.653 4 2 6 49 49 TRP 3.482 3.277 3.337 4 10 14 50 50 CYS 3.843 3.774 3.820 4 2 6 51 51 GLY 4.540 .000 4.540 4 0 4 52 52 PRO 4.786 4.951 4.858 4 3 7 53 53 CYS 4.004 3.574 3.866 4 2 6 54 54 ARG 4.341 4.153 4.222 4 7 11 55 55 PHE 5.135 6.136 5.792 4 7 11 56 56 ILE 4.627 4.509 4.568 4 4 8 57 57 ALA 4.330 4.017 4.269 4 1 5 58 58 PRO 5.118 5.560 5.312 4 3 7 59 59 PHE 4.689 4.616 4.642 4 7 11 60 60 PHE 3.877 2.774 3.219 4 7 11 61 61 ALA 4.567 4.733 4.600 4 1 5 62 62 ASP 4.966 5.744 5.369 4 4 8 63 63 LEU 4.206 3.513 3.875 4 4 8 64 64 ALA 4.363 4.217 4.334 4 1 5 65 65 LYS 5.191 5.614 5.430 4 5 9 66 66 LYS 5.280 6.219 5.820 4 5 9 67 67 LEU 4.246 3.196 3.758 4 4 8 68 68 PRO 4.852 5.320 5.058 4 3 7 69 69 ASN 4.072 4.559 4.322 4 4 8 70 70 VAL 3.301 2.928 3.146 4 3 7 71 71 LEU 2.589 3.096 2.854 4 4 8 72 72 PHE 2.424 2.788 2.662 4 7 11 73 73 LEU 1.802 2.152 1.985 4 4 8 74 74 LYS 1.546 2.543 2.158 4 5 9 75 75 VAL .840 .517 .719 4 3 7 76 76 ASP .855 1.860 1.448 4 4 8 77 77 THR 1.318 1.998 1.644 4 3 7 78 78 ASP 1.361 3.332 2.545 4 4 8 79 79 GLU .546 1.497 1.173 4 5 9 80 80 LEU .952 1.136 1.048 4 4 8 81 81 LYS 2.190 3.267 2.839 4 5 9 82 82 SER 2.932 3.296 3.058 4 2 6 83 83 VAL 2.511 2.093 2.341 4 3 7 84 84 ALA 2.641 2.307 2.577 4 1 5 85 85 SER 3.520 3.782 3.609 4 2 6 86 86 ASP 3.592 4.025 3.815 4 4 8 87 87 TRP 2.925 2.250 2.462 4 10 14 88 88 ALA 3.518 3.905 3.599 4 1 5 89 89 ILE 3.156 2.368 2.790 4 4 8 90 90 GLN 3.999 3.585 3.775 4 5 9 91 91 ALA 3.427 3.656 3.474 4 1 5 92 92 MET 3.447 2.940 3.203 4 4 8 93 93 PRO 2.962 3.259 3.093 4 3 7 94 94 THR 2.011 2.314 2.146 4 3 7 95 95 PHE 1.664 2.854 2.488 4 7 11 96 96 MET .698 1.148 .950 4 4 8 97 97 PHE .485 1.893 1.538 4 7 11 98 98 LEU 1.049 1.603 1.355 4 4 8 99 99 LYS 1.932 2.013 1.977 4 5 9 100 100 GLU 2.964 3.316 3.164 4 5 9 101 101 GLY 2.574 .000 2.574 4 0 4 102 102 LYS 2.059 3.853 3.183 4 5 9 103 103 ILE 1.646 1.818 1.734 4 4 8 104 104 LEU 1.048 .853 .956 4 4 8 105 105 ASP 1.027 1.340 1.194 4 4 8 106 106 LYS 1.826 2.142 2.008 4 5 9 107 107 VAL 2.646 2.720 2.678 4 3 7 108 108 VAL 3.921 4.145 4.019 4 3 7 109 109 GLY 4.333 .000 4.333 4 0 4 110 110 ALA 5.266 5.120 5.237 4 1 5 111 111 LYS 5.349 7.236 6.466 4 5 9 112 112 LYS 6.074 7.930 7.165 4 5 9 113 113 ASP 6.053 6.820 6.448 4 4 8 114 114 GLU 4.879 5.262 5.096 4 5 9 115 115 LEU 4.245 3.915 4.083 4 4 8 116 116 GLN 4.741 6.702 5.911 4 5 9 117 117 SER 4.132 4.970 4.429 4 2 6 118 118 THR 3.089 2.829 2.980 4 3 7 119 119 ILE 3.438 4.267 3.875 4 4 8 120 120 ALA 3.579 4.377 3.752 4 1 5 121 121 LYS 2.416 1.980 2.184 4 5 9 122 122 HIS 2.441 1.534 1.948 4 6 10 123 123 LEU 3.082 5.329 4.353 4 4 8 124 124 ALA 2.630 2.579 2.617 3 1 4 ENDMDL Model RMS deviations: 5.7616 6.4408 6.1061 495 482 977 MODEL 10 1 1 MET 23.893 26.144 25.044 4 4 8 2 2 GLY 23.737 .000 23.737 4 0 4 3 3 HIS 22.437 20.927 21.544 4 6 10 4 4 HIS 23.577 26.399 25.308 4 6 10 5 5 HIS 19.943 18.793 19.261 4 6 10 6 6 HIS 18.401 19.818 19.263 4 6 10 7 7 HIS 13.445 15.330 14.605 4 6 10 8 8 HIS 9.241 10.809 10.210 4 6 10 9 9 LEU 5.861 7.556 6.762 4 4 8 10 10 GLU 3.456 6.254 5.199 4 5 9 11 11 MET 2.915 4.008 3.504 4 4 8 12 12 ALA 3.454 4.028 3.576 4 1 5 13 13 SER 3.406 4.350 3.747 4 2 6 14 14 GLU 4.245 5.900 5.230 4 5 9 15 15 GLU 3.962 3.893 3.924 4 5 9 16 16 GLY 4.122 .000 4.122 4 0 4 17 17 GLN 3.673 4.252 4.005 4 5 9 18 18 VAL 2.899 2.981 2.934 4 3 7 19 19 ILE 2.084 2.132 2.108 4 4 8 20 20 ALA 1.904 2.397 2.012 4 1 5 21 21 CYS 1.507 1.130 1.393 4 2 6 22 22 HIS 1.802 2.038 1.947 4 6 10 23 23 THR 1.444 1.767 1.590 4 3 7 24 24 VAL 1.218 2.206 1.713 4 3 7 25 25 GLU .851 2.410 1.884 4 5 9 26 26 THR .733 1.018 .867 4 3 7 27 27 TRP .541 .859 .782 4 10 14 28 28 ASN .774 1.507 1.198 4 4 8 29 29 GLU .855 .839 .846 4 5 9 30 30 GLN 1.195 1.649 1.465 4 5 9 31 31 LEU 1.484 1.110 1.311 4 4 8 32 32 GLN 1.963 2.974 2.574 4 5 9 33 33 LYS 2.190 4.088 3.379 4 5 9 34 34 ALA 2.309 1.871 2.228 4 1 5 35 35 ASN 2.709 2.717 2.713 4 4 8 36 36 GLU 3.271 4.622 4.077 4 5 9 37 37 SER 3.398 3.385 3.394 4 2 6 38 38 LYS 3.036 4.959 4.214 4 5 9 39 39 THR 2.349 2.624 2.470 4 3 7 40 40 LEU 1.910 1.891 1.901 4 4 8 41 41 VAL 1.045 .661 .901 4 3 7 42 42 VAL 1.189 1.490 1.326 4 3 7 43 43 VAL 1.187 .985 1.105 4 3 7 44 44 ASP 1.804 2.483 2.170 4 4 8 45 45 PHE 2.009 1.718 1.829 4 7 11 46 46 THR 2.647 2.118 2.434 4 3 7 47 47 ALA 3.384 3.593 3.427 4 1 5 48 48 SER 4.625 4.786 4.680 4 2 6 49 49 TRP 5.327 5.120 5.180 4 10 14 50 50 CYS 5.139 4.748 5.012 4 2 6 51 51 GLY 5.348 .000 5.348 4 0 4 52 52 PRO 4.809 5.052 4.915 4 3 7 53 53 CYS 4.433 4.217 4.362 4 2 6 54 54 ARG 4.909 4.429 4.609 4 7 11 55 55 PHE 4.941 5.270 5.152 4 7 11 56 56 ILE 4.233 3.818 4.031 4 4 8 57 57 ALA 4.131 4.114 4.127 4 1 5 58 58 PRO 4.663 5.026 4.822 4 3 7 59 59 PHE 4.287 4.388 4.351 4 7 11 60 60 PHE 3.643 2.730 3.094 4 7 11 61 61 ALA 4.096 4.258 4.129 4 1 5 62 62 ASP 4.406 4.968 4.695 4 4 8 63 63 LEU 3.763 3.224 3.504 4 4 8 64 64 ALA 3.791 3.473 3.730 4 1 5 65 65 LYS 4.773 7.751 6.596 4 5 9 66 66 LYS 4.286 3.826 4.037 4 5 9 67 67 LEU 3.788 3.674 3.731 4 4 8 68 68 PRO 3.911 4.495 4.171 4 3 7 69 69 ASN 3.636 4.651 4.175 4 4 8 70 70 VAL 2.927 2.741 2.849 4 3 7 71 71 LEU 2.079 3.043 2.606 4 4 8 72 72 PHE 2.023 2.626 2.424 4 7 11 73 73 LEU 1.750 1.288 1.537 4 4 8 74 74 LYS 1.837 2.224 2.061 4 5 9 75 75 VAL 1.955 1.190 1.670 4 3 7 76 76 ASP 2.258 3.072 2.696 4 4 8 77 77 THR 2.632 3.010 2.800 4 3 7 78 78 ASP 2.925 3.458 3.203 4 4 8 79 79 GLU 2.354 2.095 2.214 4 5 9 80 80 LEU 1.889 1.843 1.866 4 4 8 81 81 LYS 2.694 3.520 3.179 4 5 9 82 82 SER 2.509 3.124 2.730 4 2 6 83 83 VAL 1.888 1.353 1.679 4 3 7 84 84 ALA 2.262 2.385 2.287 4 1 5 85 85 SER 2.914 2.995 2.941 4 2 6 86 86 ASP 2.601 2.551 2.576 4 4 8 87 87 TRP 2.281 1.632 1.841 4 10 14 88 88 ALA 2.737 2.811 2.752 4 1 5 89 89 ILE 2.814 2.302 2.571 4 4 8 90 90 GLN 3.429 2.750 3.070 4 5 9 91 91 ALA 3.548 3.819 3.604 4 1 5 92 92 MET 3.774 4.272 4.031 4 4 8 93 93 PRO 3.009 3.311 3.142 4 3 7 94 94 THR 2.031 2.103 2.062 4 3 7 95 95 PHE 1.391 2.484 2.152 4 7 11 96 96 MET .733 1.138 .957 4 4 8 97 97 PHE .532 1.274 1.066 4 7 11 98 98 LEU 1.009 1.303 1.166 4 4 8 99 99 LYS 1.650 1.921 1.805 4 5 9 100 100 GLU 2.207 2.353 2.289 4 5 9 101 101 GLY 1.994 .000 1.994 4 0 4 102 102 LYS 1.702 1.964 1.852 4 5 9 103 103 ILE 1.356 1.190 1.276 4 4 8 104 104 LEU 1.005 1.057 1.032 4 4 8 105 105 ASP .600 .887 .757 4 4 8 106 106 LYS .927 1.402 1.214 4 5 9 107 107 VAL 1.592 1.738 1.656 4 3 7 108 108 VAL 2.479 2.634 2.547 4 3 7 109 109 GLY 2.982 .000 2.982 4 0 4 110 110 ALA 3.432 3.837 3.517 4 1 5 111 111 LYS 2.788 2.031 2.397 4 5 9 112 112 LYS 2.771 3.365 3.115 4 5 9 113 113 ASP 2.142 2.493 2.324 4 4 8 114 114 GLU 1.643 2.659 2.264 4 5 9 115 115 LEU 1.891 2.387 2.153 4 4 8 116 116 GLN 1.921 2.861 2.487 4 5 9 117 117 SER 1.364 1.442 1.390 4 2 6 118 118 THR 1.233 1.111 1.182 4 3 7 119 119 ILE 1.605 1.917 1.768 4 4 8 120 120 ALA 1.515 1.518 1.516 4 1 5 121 121 LYS 1.185 2.425 1.973 4 5 9 122 122 HIS 1.372 .895 1.111 4 6 10 123 123 LEU 1.823 2.908 2.427 4 4 8 124 124 ALA 2.175 2.110 2.159 3 1 4 ENDMDL Model RMS deviations: 5.7995 6.5612 6.1870 495 482 977 MODEL 11 1 1 MET 14.525 17.352 16.001 4 4 8 2 2 GLY 12.617 .000 12.617 4 0 4 3 3 HIS 12.375 15.759 14.501 4 6 10 4 4 HIS 9.808 8.754 9.190 4 6 10 5 5 HIS 9.593 12.399 11.360 4 6 10 6 6 HIS 6.394 6.248 6.307 4 6 10 7 7 HIS 7.733 8.702 8.328 4 6 10 8 8 HIS 5.736 8.173 7.297 4 6 10 9 9 LEU 4.571 4.484 4.528 4 4 8 10 10 GLU 2.787 4.280 3.692 4 5 9 11 11 MET 2.768 6.232 4.822 4 4 8 12 12 ALA 2.279 2.155 2.255 4 1 5 13 13 SER 3.425 4.589 3.852 4 2 6 14 14 GLU 5.273 7.132 6.373 4 5 9 15 15 GLU 4.009 4.781 4.454 4 5 9 16 16 GLY 3.584 .000 3.584 4 0 4 17 17 GLN 2.827 2.389 2.593 4 5 9 18 18 VAL 2.391 2.054 2.253 4 3 7 19 19 ILE 2.046 2.455 2.260 4 4 8 20 20 ALA 2.201 2.257 2.213 4 1 5 21 21 CYS 2.127 1.921 2.061 4 2 6 22 22 HIS 2.269 2.305 2.291 4 6 10 23 23 THR 2.262 3.690 2.960 4 3 7 24 24 VAL 1.960 2.023 1.987 4 3 7 25 25 GLU 1.910 1.753 1.824 4 5 9 26 26 THR 1.741 2.207 1.954 4 3 7 27 27 TRP 1.346 1.132 1.197 4 10 14 28 28 ASN 1.340 2.102 1.763 4 4 8 29 29 GLU 1.609 3.552 2.856 4 5 9 30 30 GLN 1.201 3.160 2.488 4 5 9 31 31 LEU .628 .580 .604 4 4 8 32 32 GLN .717 2.680 2.054 4 5 9 33 33 LYS 1.138 1.894 1.603 4 5 9 34 34 ALA 1.128 1.250 1.153 4 1 5 35 35 ASN .755 1.204 1.005 4 4 8 36 36 GLU .745 1.274 1.071 4 5 9 37 37 SER 1.814 2.045 1.894 4 2 6 38 38 LYS 2.097 1.885 1.982 4 5 9 39 39 THR 1.673 2.019 1.829 4 3 7 40 40 LEU 1.693 1.961 1.832 4 4 8 41 41 VAL 1.169 .999 1.099 4 3 7 42 42 VAL .945 1.065 .998 4 3 7 43 43 VAL .580 .420 .517 4 3 7 44 44 ASP .705 1.317 1.056 4 4 8 45 45 PHE .541 1.192 1.006 4 7 11 46 46 THR 1.410 1.210 1.328 4 3 7 47 47 ALA 1.810 2.232 1.902 4 1 5 48 48 SER 2.336 3.346 2.714 4 2 6 49 49 TRP 2.128 2.491 2.393 4 10 14 50 50 CYS 1.636 1.820 1.700 4 2 6 51 51 GLY 1.098 .000 1.098 4 0 4 52 52 PRO .547 .813 .674 4 3 7 53 53 CYS .833 .653 .777 4 2 6 54 54 ARG 1.406 4.381 3.596 4 7 11 55 55 PHE 1.325 1.343 1.337 4 7 11 56 56 ILE 1.505 1.261 1.388 4 4 8 57 57 ALA 1.965 1.908 1.954 4 1 5 58 58 PRO 2.319 2.381 2.346 4 3 7 59 59 PHE 2.296 2.535 2.451 4 7 11 60 60 PHE 2.038 2.068 2.057 4 7 11 61 61 ALA 2.418 2.434 2.421 4 1 5 62 62 ASP 2.663 2.783 2.724 4 4 8 63 63 LEU 2.571 2.618 2.595 4 4 8 64 64 ALA 2.792 2.511 2.739 4 1 5 65 65 LYS 3.486 4.564 4.120 4 5 9 66 66 LYS 3.609 5.006 4.440 4 5 9 67 67 LEU 2.967 2.870 2.918 4 4 8 68 68 PRO 2.853 3.584 3.186 4 3 7 69 69 ASN 1.989 1.601 1.805 4 4 8 70 70 VAL 1.636 1.719 1.672 4 3 7 71 71 LEU 1.291 1.878 1.611 4 4 8 72 72 PHE 1.603 1.998 1.864 4 7 11 73 73 LEU 1.289 1.388 1.339 4 4 8 74 74 LYS 1.538 1.673 1.614 4 5 9 75 75 VAL 1.540 1.383 1.475 4 3 7 76 76 ASP 2.047 2.916 2.519 4 4 8 77 77 THR 2.347 2.033 2.218 4 3 7 78 78 ASP 3.142 3.582 3.369 4 4 8 79 79 GLU 3.245 4.415 3.938 4 5 9 80 80 LEU 2.570 2.658 2.614 4 4 8 81 81 LYS 2.871 2.909 2.892 4 5 9 82 82 SER 2.546 3.772 3.011 4 2 6 83 83 VAL 1.855 1.616 1.757 4 3 7 84 84 ALA 2.021 2.373 2.097 4 1 5 85 85 SER 2.531 3.927 3.068 4 2 6 86 86 ASP 1.844 1.643 1.747 4 4 8 87 87 TRP 1.482 .879 1.086 4 10 14 88 88 ALA 1.905 2.069 1.939 4 1 5 89 89 ILE 1.403 .994 1.216 4 4 8 90 90 GLN 1.454 3.358 2.684 4 5 9 91 91 ALA .874 .751 .851 4 1 5 92 92 MET .401 2.016 1.454 4 4 8 93 93 PRO .163 .251 .206 4 3 7 94 94 THR .239 .504 .376 4 3 7 95 95 PHE .662 1.103 .966 4 7 11 96 96 MET .765 .990 .885 4 4 8 97 97 PHE 1.255 1.743 1.583 4 7 11 98 98 LEU 1.405 1.540 1.474 4 4 8 99 99 LYS 1.769 2.483 2.194 4 5 9 100 100 GLU 1.581 3.334 2.699 4 5 9 101 101 GLY 1.179 .000 1.179 4 0 4 102 102 LYS 1.618 1.849 1.750 4 5 9 103 103 ILE 1.884 1.831 1.858 4 4 8 104 104 LEU 2.097 2.366 2.236 4 4 8 105 105 ASP 1.629 2.212 1.943 4 4 8 106 106 LYS 1.249 2.361 1.947 4 5 9 107 107 VAL .911 1.057 .977 4 3 7 108 108 VAL .841 1.001 .913 4 3 7 109 109 GLY .880 .000 .880 4 0 4 110 110 ALA 1.178 1.069 1.157 4 1 5 111 111 LYS 1.542 1.793 1.686 4 5 9 112 112 LYS 2.132 3.289 2.834 4 5 9 113 113 ASP 2.654 3.251 2.967 4 4 8 114 114 GLU 2.392 3.371 2.976 4 5 9 115 115 LEU 2.225 1.686 1.974 4 4 8 116 116 GLN 2.808 3.282 3.080 4 5 9 117 117 SER 3.081 2.861 3.010 4 2 6 118 118 THR 2.648 2.317 2.511 4 3 7 119 119 ILE 2.866 2.712 2.790 4 4 8 120 120 ALA 3.386 3.573 3.424 4 1 5 121 121 LYS 3.199 4.460 3.949 4 5 9 122 122 HIS 2.942 2.471 2.669 4 6 10 123 123 LEU 3.500 3.662 3.582 4 4 8 124 124 ALA 4.632 4.521 4.604 3 1 4 ENDMDL Model RMS deviations: 3.3506 4.1750 3.7799 495 482 977 MODEL 12 1 1 MET 7.984 10.341 9.238 4 4 8 2 2 GLY 8.227 .000 8.227 4 0 4 3 3 HIS 7.014 4.572 5.676 4 6 10 4 4 HIS 7.123 11.097 9.705 4 6 10 5 5 HIS 5.635 4.226 4.839 4 6 10 6 6 HIS 5.838 8.751 7.719 4 6 10 7 7 HIS 4.071 4.712 4.466 4 6 10 8 8 HIS 2.905 7.434 6.044 4 6 10 9 9 LEU 3.129 4.622 3.946 4 4 8 10 10 GLU 3.294 7.845 6.246 4 5 9 11 11 MET 2.931 2.671 2.804 4 4 8 12 12 ALA 4.134 5.562 4.457 4 1 5 13 13 SER 2.606 3.154 2.801 4 2 6 14 14 GLU 1.507 2.474 2.100 4 5 9 15 15 GLU 1.704 4.860 3.797 4 5 9 16 16 GLY 1.073 .000 1.073 4 0 4 17 17 GLN .853 2.455 1.916 4 5 9 18 18 VAL .729 1.605 1.187 4 3 7 19 19 ILE .670 .853 .767 4 4 8 20 20 ALA .691 .764 .706 4 1 5 21 21 CYS .535 .442 .506 4 2 6 22 22 HIS .426 .786 .665 4 6 10 23 23 THR .204 .301 .250 4 3 7 24 24 VAL .275 .608 .449 4 3 7 25 25 GLU .385 2.327 1.753 4 5 9 26 26 THR .307 .438 .369 4 3 7 27 27 TRP .230 .435 .388 4 10 14 28 28 ASN .188 .590 .438 4 4 8 29 29 GLU .366 1.200 .927 4 5 9 30 30 GLN .347 .783 .628 4 5 9 31 31 LEU .270 .265 .267 4 4 8 32 32 GLN .299 1.212 .925 4 5 9 33 33 LYS .352 .999 .781 4 5 9 34 34 ALA .273 .248 .268 4 1 5 35 35 ASN .298 .437 .374 4 4 8 36 36 GLU .446 .978 .787 4 5 9 37 37 SER .409 .428 .415 4 2 6 38 38 LYS .358 .622 .521 4 5 9 39 39 THR .326 .499 .409 4 3 7 40 40 LEU .461 1.459 1.082 4 4 8 41 41 VAL .289 .209 .258 4 3 7 42 42 VAL .278 .494 .386 4 3 7 43 43 VAL .391 .576 .479 4 3 7 44 44 ASP .523 .964 .775 4 4 8 45 45 PHE .573 1.169 .995 4 7 11 46 46 THR .683 1.803 1.288 4 3 7 47 47 ALA 1.370 1.544 1.406 4 1 5 48 48 SER 1.402 1.385 1.396 4 2 6 49 49 TRP 1.518 1.613 1.586 4 10 14 50 50 CYS 1.703 2.115 1.851 4 2 6 51 51 GLY 1.464 .000 1.464 4 0 4 52 52 PRO 1.111 1.133 1.121 4 3 7 53 53 CYS 1.353 1.465 1.391 4 2 6 54 54 ARG 1.664 3.961 3.315 4 7 11 55 55 PHE 1.338 1.461 1.417 4 7 11 56 56 ILE 1.377 1.194 1.289 4 4 8 57 57 ALA 1.648 1.759 1.671 4 1 5 58 58 PRO 1.859 2.108 1.969 4 3 7 59 59 PHE 1.753 2.092 1.975 4 7 11 60 60 PHE 1.377 1.640 1.549 4 7 11 61 61 ALA 1.480 1.567 1.498 4 1 5 62 62 ASP 1.534 1.788 1.666 4 4 8 63 63 LEU 1.425 1.957 1.712 4 4 8 64 64 ALA 1.346 1.382 1.353 4 1 5 65 65 LYS 1.388 2.042 1.781 4 5 9 66 66 LYS 1.643 1.612 1.626 4 5 9 67 67 LEU 1.143 1.200 1.172 4 4 8 68 68 PRO 1.053 1.345 1.187 4 3 7 69 69 ASN .744 1.306 1.063 4 4 8 70 70 VAL .557 .573 .564 4 3 7 71 71 LEU .373 1.315 .966 4 4 8 72 72 PHE .446 1.342 1.104 4 7 11 73 73 LEU .534 .591 .563 4 4 8 74 74 LYS .578 .871 .755 4 5 9 75 75 VAL .538 .431 .495 4 3 7 76 76 ASP .716 1.445 1.140 4 4 8 77 77 THR .786 .987 .878 4 3 7 78 78 ASP .856 1.701 1.346 4 4 8 79 79 GLU .365 1.208 .933 4 5 9 80 80 LEU .179 .877 .633 4 4 8 81 81 LYS .390 2.084 1.575 4 5 9 82 82 SER .239 1.477 .875 4 2 6 83 83 VAL .272 .461 .365 4 3 7 84 84 ALA .462 .382 .447 4 1 5 85 85 SER .413 .974 .655 4 2 6 86 86 ASP .417 1.105 .835 4 4 8 87 87 TRP .528 .488 .500 4 10 14 88 88 ALA .501 .851 .588 4 1 5 89 89 ILE 1.024 .922 .974 4 4 8 90 90 GLN 1.561 2.777 2.317 4 5 9 91 91 ALA 1.141 1.160 1.145 4 1 5 92 92 MET .893 1.440 1.198 4 4 8 93 93 PRO .749 .909 .821 4 3 7 94 94 THR .727 .768 .745 4 3 7 95 95 PHE .630 1.086 .946 4 7 11 96 96 MET .446 .841 .673 4 4 8 97 97 PHE .417 .914 .771 4 7 11 98 98 LEU .356 1.101 .818 4 4 8 99 99 LYS .245 .536 .432 4 5 9 100 100 GLU .308 .693 .556 4 5 9 101 101 GLY .504 .000 .504 4 0 4 102 102 LYS .528 1.854 1.426 4 5 9 103 103 ILE .602 .537 .571 4 4 8 104 104 LEU .636 .527 .584 4 4 8 105 105 ASP .569 1.031 .833 4 4 8 106 106 LYS .574 1.482 1.169 4 5 9 107 107 VAL .502 .547 .522 4 3 7 108 108 VAL .457 .760 .606 4 3 7 109 109 GLY .596 .000 .596 4 0 4 110 110 ALA .642 .776 .671 4 1 5 111 111 LYS .551 1.036 .855 4 5 9 112 112 LYS .786 1.601 1.304 4 5 9 113 113 ASP .722 1.108 .935 4 4 8 114 114 GLU .535 .854 .730 4 5 9 115 115 LEU .855 .992 .926 4 4 8 116 116 GLN 1.324 2.041 1.759 4 5 9 117 117 SER 1.240 1.491 1.329 4 2 6 118 118 THR 1.073 .802 .966 4 3 7 119 119 ILE 1.351 1.594 1.478 4 4 8 120 120 ALA 1.771 2.015 1.823 4 1 5 121 121 LYS 1.490 1.305 1.391 4 5 9 122 122 HIS 1.215 .705 .943 4 6 10 123 123 LEU 1.291 2.074 1.727 4 4 8 124 124 ALA 1.594 1.725 1.628 3 1 4 ENDMDL Model RMS deviations: 1.9499 2.7844 2.3981 495 482 977 MODEL 13 1 1 MET 35.315 33.957 34.643 4 4 8 2 2 GLY 33.769 .000 33.769 4 0 4 3 3 HIS 31.344 35.079 33.635 4 6 10 4 4 HIS 27.540 26.710 27.046 4 6 10 5 5 HIS 25.454 26.937 26.354 4 6 10 6 6 HIS 21.157 22.148 21.757 4 6 10 7 7 HIS 18.405 19.363 18.986 4 6 10 8 8 HIS 13.796 15.601 14.905 4 6 10 9 9 LEU 9.808 10.950 10.395 4 4 8 10 10 GLU 6.275 7.737 7.124 4 5 9 11 11 MET 2.660 4.517 3.706 4 4 8 12 12 ALA 3.784 4.150 3.860 4 1 5 13 13 SER 4.640 6.041 5.150 4 2 6 14 14 GLU 5.710 5.671 5.689 4 5 9 15 15 GLU 5.529 6.244 5.937 4 5 9 16 16 GLY 5.472 .000 5.472 4 0 4 17 17 GLN 5.131 6.272 5.793 4 5 9 18 18 VAL 4.769 3.956 4.439 4 3 7 19 19 ILE 4.792 5.328 5.067 4 4 8 20 20 ALA 5.195 5.114 5.179 4 1 5 21 21 CYS 5.181 5.047 5.136 4 2 6 22 22 HIS 6.149 5.919 6.012 4 6 10 23 23 THR 6.232 6.973 6.560 4 3 7 24 24 VAL 6.151 6.410 6.264 4 3 7 25 25 GLU 6.551 9.162 8.106 4 5 9 26 26 THR 5.825 6.162 5.972 4 3 7 27 27 TRP 4.806 3.777 4.097 4 10 14 28 28 ASN 5.203 5.746 5.481 4 4 8 29 29 GLU 5.566 6.416 6.053 4 5 9 30 30 GLN 4.982 5.479 5.264 4 5 9 31 31 LEU 4.541 4.153 4.351 4 4 8 32 32 GLN 5.048 5.841 5.503 4 5 9 33 33 LYS 5.193 6.090 5.709 4 5 9 34 34 ALA 4.484 4.190 4.427 4 1 5 35 35 ASN 4.457 4.180 4.321 4 4 8 36 36 GLU 5.223 4.775 4.979 4 5 9 37 37 SER 5.182 5.503 5.291 4 2 6 38 38 LYS 4.507 4.943 4.754 4 5 9 39 39 THR 4.201 4.668 4.407 4 3 7 40 40 LEU 3.784 3.651 3.718 4 4 8 41 41 VAL 2.899 3.364 3.107 4 3 7 42 42 VAL 2.473 2.101 2.321 4 3 7 43 43 VAL 2.019 2.639 2.305 4 3 7 44 44 ASP 2.405 2.227 2.317 4 4 8 45 45 PHE 2.673 3.057 2.923 4 7 11 46 46 THR 3.319 3.462 3.381 4 3 7 47 47 ALA 2.820 2.976 2.852 4 1 5 48 48 SER 2.753 3.212 2.914 4 2 6 49 49 TRP 2.681 3.332 3.160 4 10 14 50 50 CYS 2.168 2.097 2.145 4 2 6 51 51 GLY 1.457 .000 1.457 4 0 4 52 52 PRO .977 1.689 1.330 4 3 7 53 53 CYS .986 1.586 1.219 4 2 6 54 54 ARG 1.120 2.919 2.425 4 7 11 55 55 PHE .677 1.329 1.136 4 7 11 56 56 ILE .936 .651 .806 4 4 8 57 57 ALA 2.017 2.056 2.025 4 1 5 58 58 PRO 2.851 2.359 2.651 4 3 7 59 59 PHE 2.655 3.018 2.891 4 7 11 60 60 PHE 2.601 2.227 2.370 4 7 11 61 61 ALA 3.473 3.466 3.472 4 1 5 62 62 ASP 3.745 4.092 3.922 4 4 8 63 63 LEU 3.477 2.758 3.138 4 4 8 64 64 ALA 4.159 3.966 4.121 4 1 5 65 65 LYS 5.008 5.574 5.330 4 5 9 66 66 LYS 5.087 4.971 5.023 4 5 9 67 67 LEU 4.807 4.726 4.766 4 4 8 68 68 PRO 5.636 5.861 5.734 4 3 7 69 69 ASN 4.965 5.289 5.130 4 4 8 70 70 VAL 4.205 3.677 3.987 4 3 7 71 71 LEU 3.793 5.123 4.507 4 4 8 72 72 PHE 3.837 3.684 3.740 4 7 11 73 73 LEU 3.392 4.038 3.729 4 4 8 74 74 LYS 3.796 3.814 3.806 4 5 9 75 75 VAL 3.704 4.040 3.852 4 3 7 76 76 ASP 4.500 4.545 4.522 4 4 8 77 77 THR 4.772 4.294 4.573 4 3 7 78 78 ASP 5.364 5.565 5.465 4 4 8 79 79 GLU 5.744 6.278 6.047 4 5 9 80 80 LEU 5.493 5.611 5.552 4 4 8 81 81 LYS 5.804 6.489 6.194 4 5 9 82 82 SER 6.260 7.765 6.799 4 2 6 83 83 VAL 4.901 5.033 4.958 4 3 7 84 84 ALA 4.216 3.908 4.156 4 1 5 85 85 SER 5.362 6.022 5.591 4 2 6 86 86 ASP 4.916 5.374 5.150 4 4 8 87 87 TRP 3.676 2.869 3.121 4 10 14 88 88 ALA 4.170 4.442 4.226 4 1 5 89 89 ILE 3.806 3.244 3.536 4 4 8 90 90 GLN 4.066 3.875 3.961 4 5 9 91 91 ALA 3.121 3.493 3.199 4 1 5 92 92 MET 2.420 3.417 2.961 4 4 8 93 93 PRO 1.654 1.216 1.482 4 3 7 94 94 THR 1.572 2.441 1.992 4 3 7 95 95 PHE .775 1.395 1.207 4 7 11 96 96 MET 1.029 2.477 1.897 4 4 8 97 97 PHE .527 1.017 .871 4 7 11 98 98 LEU 1.638 2.109 1.888 4 4 8 99 99 LYS 2.335 2.729 2.561 4 5 9 100 100 GLU 3.735 4.376 4.104 4 5 9 101 101 GLY 3.403 .000 3.403 4 0 4 102 102 LYS 2.090 1.736 1.901 4 5 9 103 103 ILE 1.377 2.478 2.004 4 4 8 104 104 LEU 1.056 .908 .985 4 4 8 105 105 ASP 1.036 1.527 1.305 4 4 8 106 106 LYS 1.642 1.627 1.634 4 5 9 107 107 VAL 1.650 1.729 1.685 4 3 7 108 108 VAL 2.371 3.745 3.037 4 3 7 109 109 GLY 1.743 .000 1.743 4 0 4 110 110 ALA 1.452 1.077 1.385 4 1 5 111 111 LYS 1.897 3.360 2.806 4 5 9 112 112 LYS 2.156 2.177 2.168 4 5 9 113 113 ASP 3.071 3.899 3.510 4 4 8 114 114 GLU 2.514 3.700 3.227 4 5 9 115 115 LEU 1.721 1.028 1.418 4 4 8 116 116 GLN 2.668 4.086 3.527 4 5 9 117 117 SER 2.983 3.458 3.149 4 2 6 118 118 THR 1.987 1.358 1.745 4 3 7 119 119 ILE 2.659 2.881 2.772 4 4 8 120 120 ALA 3.732 4.137 3.817 4 1 5 121 121 LYS 3.179 2.966 3.063 4 5 9 122 122 HIS 2.826 1.456 2.113 4 6 10 123 123 LEU 4.399 5.868 5.185 4 4 8 124 124 ALA 6.811 7.231 6.919 3 1 4 ENDMDL Model RMS deviations: 7.8511 8.6073 8.2328 495 482 977 MODEL 14 1 1 MET 13.352 13.453 13.403 4 4 8 2 2 GLY 9.840 .000 9.840 4 0 4 3 3 HIS 7.060 7.181 7.133 4 6 10 4 4 HIS 5.711 8.580 7.564 4 6 10 5 5 HIS 5.179 4.832 4.974 4 6 10 6 6 HIS 7.281 8.927 8.308 4 6 10 7 7 HIS 7.719 11.482 10.146 4 6 10 8 8 HIS 7.067 9.709 8.748 4 6 10 9 9 LEU 4.887 6.856 5.953 4 4 8 10 10 GLU 3.136 4.095 3.700 4 5 9 11 11 MET 2.786 4.528 3.760 4 4 8 12 12 ALA 1.806 .966 1.672 4 1 5 13 13 SER 1.372 2.242 1.712 4 2 6 14 14 GLU 1.573 3.581 2.868 4 5 9 15 15 GLU 1.859 2.526 2.254 4 5 9 16 16 GLY 1.567 .000 1.567 4 0 4 17 17 GLN 1.071 4.666 3.550 4 5 9 18 18 VAL .702 .729 .714 4 3 7 19 19 ILE .511 .628 .573 4 4 8 20 20 ALA .670 .722 .681 4 1 5 21 21 CYS .688 .514 .635 4 2 6 22 22 HIS .899 1.165 1.067 4 6 10 23 23 THR .908 .906 .907 4 3 7 24 24 VAL 1.149 1.242 1.190 4 3 7 25 25 GLU 1.158 1.420 1.310 4 5 9 26 26 THR .985 1.037 1.007 4 3 7 27 27 TRP .947 .920 .928 4 10 14 28 28 ASN .965 1.350 1.173 4 4 8 29 29 GLU .964 1.085 1.033 4 5 9 30 30 GLN .762 .611 .682 4 5 9 31 31 LEU .574 .736 .660 4 4 8 32 32 GLN .476 3.166 2.381 4 5 9 33 33 LYS .657 1.792 1.406 4 5 9 34 34 ALA .733 .752 .737 4 1 5 35 35 ASN .738 1.359 1.093 4 4 8 36 36 GLU 1.158 1.617 1.431 4 5 9 37 37 SER 1.435 1.669 1.517 4 2 6 38 38 LYS 1.153 2.140 1.770 4 5 9 39 39 THR 1.075 1.348 1.200 4 3 7 40 40 LEU .984 1.138 1.064 4 4 8 41 41 VAL .658 .559 .618 4 3 7 42 42 VAL .881 1.923 1.424 4 3 7 43 43 VAL .954 1.292 1.111 4 3 7 44 44 ASP .605 .837 .730 4 4 8 45 45 PHE .549 1.415 1.176 4 7 11 46 46 THR .578 1.061 .821 4 3 7 47 47 ALA .610 .601 .608 4 1 5 48 48 SER .771 1.168 .923 4 2 6 49 49 TRP .583 1.032 .926 4 10 14 50 50 CYS .639 .771 .686 4 2 6 51 51 GLY .761 .000 .761 4 0 4 52 52 PRO .827 1.223 1.016 4 3 7 53 53 CYS .629 .828 .702 4 2 6 54 54 ARG .460 1.531 1.253 4 7 11 55 55 PHE .697 1.264 1.092 4 7 11 56 56 ILE .462 .476 .469 4 4 8 57 57 ALA .873 1.063 .914 4 1 5 58 58 PRO 1.067 1.321 1.183 4 3 7 59 59 PHE .714 1.086 .967 4 7 11 60 60 PHE .733 .913 .852 4 7 11 61 61 ALA .789 .819 .795 4 1 5 62 62 ASP .695 1.059 .896 4 4 8 63 63 LEU .654 1.661 1.262 4 4 8 64 64 ALA .738 .862 .764 4 1 5 65 65 LYS .624 1.050 .887 4 5 9 66 66 LYS .672 1.429 1.155 4 5 9 67 67 LEU .600 1.269 .993 4 4 8 68 68 PRO .656 .342 .544 4 3 7 69 69 ASN 1.492 2.584 2.110 4 4 8 70 70 VAL .906 1.309 1.097 4 3 7 71 71 LEU .683 1.332 1.058 4 4 8 72 72 PHE .482 1.318 1.091 4 7 11 73 73 LEU .521 .375 .454 4 4 8 74 74 LYS .604 1.375 1.101 4 5 9 75 75 VAL .776 .643 .722 4 3 7 76 76 ASP .778 2.191 1.644 4 4 8 77 77 THR .833 .889 .858 4 3 7 78 78 ASP .841 .822 .832 4 4 8 79 79 GLU 1.200 2.704 2.168 4 5 9 80 80 LEU 1.150 1.483 1.327 4 4 8 81 81 LYS 1.350 2.062 1.781 4 5 9 82 82 SER 1.106 1.405 1.213 4 2 6 83 83 VAL 1.140 1.358 1.238 4 3 7 84 84 ALA 1.368 1.622 1.422 4 1 5 85 85 SER 1.044 1.889 1.384 4 2 6 86 86 ASP .929 1.186 1.065 4 4 8 87 87 TRP 1.319 1.597 1.523 4 10 14 88 88 ALA 1.089 1.434 1.167 4 1 5 89 89 ILE 1.552 1.399 1.478 4 4 8 90 90 GLN 1.513 3.449 2.762 4 5 9 91 91 ALA 1.177 1.293 1.201 4 1 5 92 92 MET .628 .832 .737 4 4 8 93 93 PRO .578 .480 .538 4 3 7 94 94 THR .685 .814 .743 4 3 7 95 95 PHE .725 1.598 1.348 4 7 11 96 96 MET .715 .852 .787 4 4 8 97 97 PHE .632 .986 .874 4 7 11 98 98 LEU .567 1.065 .854 4 4 8 99 99 LYS .523 .752 .660 4 5 9 100 100 GLU .635 1.566 1.242 4 5 9 101 101 GLY .247 .000 .247 4 0 4 102 102 LYS .238 3.713 2.772 4 5 9 103 103 ILE .235 .502 .392 4 4 8 104 104 LEU .511 .488 .499 4 4 8 105 105 ASP .647 1.275 1.011 4 4 8 106 106 LYS .681 1.136 .960 4 5 9 107 107 VAL .669 .526 .612 4 3 7 108 108 VAL .680 1.139 .905 4 3 7 109 109 GLY .676 .000 .676 4 0 4 110 110 ALA .697 .816 .722 4 1 5 111 111 LYS .607 1.883 1.461 4 5 9 112 112 LYS .899 2.104 1.679 4 5 9 113 113 ASP .728 2.875 2.097 4 4 8 114 114 GLU .504 .918 .762 4 5 9 115 115 LEU .440 .463 .452 4 4 8 116 116 GLN .208 1.803 1.351 4 5 9 117 117 SER .405 .745 .543 4 2 6 118 118 THR .560 .670 .609 4 3 7 119 119 ILE .538 .576 .557 4 4 8 120 120 ALA .410 .260 .385 4 1 5 121 121 LYS .731 1.108 .959 4 5 9 122 122 HIS .689 .597 .635 4 6 10 123 123 LEU .626 2.604 1.894 4 4 8 124 124 ALA 1.673 1.598 1.655 3 1 4 ENDMDL Model RMS deviations: 2.3385 3.1895 2.7909 495 482 977 MODEL 15 1 1 MET 12.295 10.674 11.513 4 4 8 2 2 GLY 12.347 .000 12.347 4 0 4 3 3 HIS 9.862 12.287 11.379 4 6 10 4 4 HIS 9.244 10.789 10.199 4 6 10 5 5 HIS 8.614 11.175 10.228 4 6 10 6 6 HIS 5.793 3.300 4.468 4 6 10 7 7 HIS 4.858 7.741 6.738 4 6 10 8 8 HIS 3.913 2.539 3.161 4 6 10 9 9 LEU 4.375 7.257 5.992 4 4 8 10 10 GLU 5.350 7.465 6.609 4 5 9 11 11 MET 3.116 5.058 4.201 4 4 8 12 12 ALA 2.648 4.363 3.069 4 1 5 13 13 SER 1.298 2.424 1.755 4 2 6 14 14 GLU 2.627 5.226 4.271 4 5 9 15 15 GLU 2.887 6.211 5.014 4 5 9 16 16 GLY 2.000 .000 2.000 4 0 4 17 17 GLN 2.442 3.616 3.149 4 5 9 18 18 VAL 2.191 1.484 1.920 4 3 7 19 19 ILE 1.842 2.025 1.935 4 4 8 20 20 ALA 1.844 2.012 1.879 4 1 5 21 21 CYS 1.362 1.074 1.273 4 2 6 22 22 HIS 1.446 2.162 1.908 4 6 10 23 23 THR .844 .971 .901 4 3 7 24 24 VAL .363 .761 .569 4 3 7 25 25 GLU .757 3.270 2.489 4 5 9 26 26 THR .915 1.231 1.062 4 3 7 27 27 TRP .620 .450 .505 4 10 14 28 28 ASN 1.152 1.530 1.354 4 4 8 29 29 GLU 1.486 2.396 2.043 4 5 9 30 30 GLN 1.350 1.506 1.438 4 5 9 31 31 LEU 1.442 1.001 1.241 4 4 8 32 32 GLN 2.029 3.514 2.948 4 5 9 33 33 LYS 2.214 3.001 2.680 4 5 9 34 34 ALA 1.878 1.398 1.792 4 1 5 35 35 ASN 2.336 2.346 2.341 4 4 8 36 36 GLU 2.825 3.363 3.135 4 5 9 37 37 SER 2.603 3.145 2.795 4 2 6 38 38 LYS 2.221 3.362 2.911 4 5 9 39 39 THR 1.708 1.754 1.728 4 3 7 40 40 LEU 1.212 2.388 1.893 4 4 8 41 41 VAL 1.198 1.473 1.323 4 3 7 42 42 VAL .923 1.068 .987 4 3 7 43 43 VAL .537 .698 .611 4 3 7 44 44 ASP .309 .846 .637 4 4 8 45 45 PHE .342 1.092 .895 4 7 11 46 46 THR .572 .561 .567 4 3 7 47 47 ALA .641 .569 .627 4 1 5 48 48 SER 1.022 1.672 1.276 4 2 6 49 49 TRP 1.167 1.056 1.089 4 10 14 50 50 CYS .905 .921 .910 4 2 6 51 51 GLY .900 .000 .900 4 0 4 52 52 PRO .535 .814 .669 4 3 7 53 53 CYS .488 .620 .536 4 2 6 54 54 ARG .680 1.826 1.513 4 7 11 55 55 PHE .469 1.253 1.039 4 7 11 56 56 ILE .530 .439 .486 4 4 8 57 57 ALA .933 1.010 .949 4 1 5 58 58 PRO 1.023 .990 1.009 4 3 7 59 59 PHE 1.039 1.520 1.365 4 7 11 60 60 PHE .978 .843 .894 4 7 11 61 61 ALA 1.282 1.240 1.273 4 1 5 62 62 ASP 1.447 1.917 1.698 4 4 8 63 63 LEU 1.302 1.424 1.364 4 4 8 64 64 ALA 1.366 1.292 1.352 4 1 5 65 65 LYS 1.687 2.867 2.415 4 5 9 66 66 LYS 1.871 3.951 3.199 4 5 9 67 67 LEU 2.200 1.869 2.041 4 4 8 68 68 PRO 3.143 3.088 3.119 4 3 7 69 69 ASN 3.532 4.148 3.852 4 4 8 70 70 VAL 2.296 2.163 2.240 4 3 7 71 71 LEU 1.739 2.081 1.918 4 4 8 72 72 PHE 1.423 1.198 1.285 4 7 11 73 73 LEU 1.048 1.315 1.189 4 4 8 74 74 LYS .984 1.362 1.209 4 5 9 75 75 VAL .703 .478 .617 4 3 7 76 76 ASP .873 1.390 1.161 4 4 8 77 77 THR 1.047 1.776 1.407 4 3 7 78 78 ASP 1.260 1.767 1.535 4 4 8 79 79 GLU 1.257 1.941 1.672 4 5 9 80 80 LEU .977 1.270 1.133 4 4 8 81 81 LYS 1.489 2.717 2.256 4 5 9 82 82 SER 1.466 1.348 1.428 4 2 6 83 83 VAL 1.311 1.212 1.269 4 3 7 84 84 ALA 1.505 1.614 1.528 4 1 5 85 85 SER 1.763 1.553 1.696 4 2 6 86 86 ASP 1.660 1.845 1.755 4 4 8 87 87 TRP 1.499 1.509 1.506 4 10 14 88 88 ALA 1.658 1.532 1.633 4 1 5 89 89 ILE 1.431 1.349 1.390 4 4 8 90 90 GLN 1.454 1.630 1.554 4 5 9 91 91 ALA 1.450 1.613 1.484 4 1 5 92 92 MET 1.236 1.196 1.216 4 4 8 93 93 PRO .757 .726 .744 4 3 7 94 94 THR .425 .904 .673 4 3 7 95 95 PHE .526 .845 .745 4 7 11 96 96 MET .739 2.593 1.907 4 4 8 97 97 PHE .885 1.255 1.135 4 7 11 98 98 LEU .899 2.243 1.709 4 4 8 99 99 LYS 1.146 1.764 1.520 4 5 9 100 100 GLU .962 2.459 1.942 4 5 9 101 101 GLY .925 .000 .925 4 0 4 102 102 LYS 1.184 1.998 1.685 4 5 9 103 103 ILE 1.237 1.905 1.606 4 4 8 104 104 LEU 1.327 1.463 1.396 4 4 8 105 105 ASP 1.103 1.459 1.293 4 4 8 106 106 LYS 1.069 .776 .918 4 5 9 107 107 VAL .831 .969 .893 4 3 7 108 108 VAL .663 1.863 1.319 4 3 7 109 109 GLY .556 .000 .556 4 0 4 110 110 ALA .385 .293 .369 4 1 5 111 111 LYS .583 1.973 1.521 4 5 9 112 112 LYS .874 1.430 1.215 4 5 9 113 113 ASP .853 1.006 .932 4 4 8 114 114 GLU .849 1.395 1.184 4 5 9 115 115 LEU .952 .961 .956 4 4 8 116 116 GLN .905 .915 .910 4 5 9 117 117 SER .933 .816 .896 4 2 6 118 118 THR 1.275 1.271 1.273 4 3 7 119 119 ILE 1.468 1.505 1.487 4 4 8 120 120 ALA 1.516 1.316 1.478 4 1 5 121 121 LYS 1.842 2.071 1.973 4 5 9 122 122 HIS 2.142 1.348 1.710 4 6 10 123 123 LEU 2.480 2.257 2.371 4 4 8 124 124 ALA 4.588 4.908 4.670 3 1 4 ENDMDL Model RMS deviations: 2.7675 3.4334 3.1139 495 482 977 MODEL 16 1 1 MET 8.813 10.542 9.716 4 4 8 2 2 GLY 8.413 .000 8.413 4 0 4 3 3 HIS 6.586 5.309 5.853 4 6 10 4 4 HIS 8.084 9.197 8.769 4 6 10 5 5 HIS 6.370 9.205 8.190 4 6 10 6 6 HIS 5.222 5.201 5.209 4 6 10 7 7 HIS 3.712 3.584 3.636 4 6 10 8 8 HIS 3.283 7.071 5.858 4 6 10 9 9 LEU 3.154 4.022 3.614 4 4 8 10 10 GLU 1.945 2.903 2.522 4 5 9 11 11 MET 1.439 3.880 2.926 4 4 8 12 12 ALA 2.539 2.762 2.585 4 1 5 13 13 SER 1.971 3.284 2.487 4 2 6 14 14 GLU 1.898 2.300 2.131 4 5 9 15 15 GLU 1.394 3.106 2.494 4 5 9 16 16 GLY 1.390 .000 1.390 4 0 4 17 17 GLN .623 3.037 2.302 4 5 9 18 18 VAL .578 .751 .658 4 3 7 19 19 ILE .686 .962 .836 4 4 8 20 20 ALA .751 .759 .752 4 1 5 21 21 CYS .757 1.313 .978 4 2 6 22 22 HIS .554 .718 .657 4 6 10 23 23 THR .866 1.052 .950 4 3 7 24 24 VAL 1.664 1.893 1.766 4 3 7 25 25 GLU 2.267 2.419 2.353 4 5 9 26 26 THR 1.988 2.176 2.071 4 3 7 27 27 TRP 1.664 .954 1.201 4 10 14 28 28 ASN 2.355 2.684 2.525 4 4 8 29 29 GLU 2.530 3.817 3.307 4 5 9 30 30 GLN 2.525 2.316 2.411 4 5 9 31 31 LEU 2.811 2.509 2.664 4 4 8 32 32 GLN 3.089 3.667 3.422 4 5 9 33 33 LYS 3.153 3.277 3.223 4 5 9 34 34 ALA 3.212 3.010 3.172 4 1 5 35 35 ASN 3.517 3.579 3.548 4 4 8 36 36 GLU 3.756 3.952 3.866 4 5 9 37 37 SER 3.445 3.754 3.551 4 2 6 38 38 LYS 2.843 2.377 2.594 4 5 9 39 39 THR 2.441 3.099 2.742 4 3 7 40 40 LEU 1.446 1.315 1.382 4 4 8 41 41 VAL .876 .844 .862 4 3 7 42 42 VAL .555 .734 .638 4 3 7 43 43 VAL .408 .599 .499 4 3 7 44 44 ASP .212 .952 .690 4 4 8 45 45 PHE .365 .974 .808 4 7 11 46 46 THR .548 .708 .622 4 3 7 47 47 ALA .830 1.200 .916 4 1 5 48 48 SER 1.157 2.102 1.538 4 2 6 49 49 TRP 1.335 1.157 1.210 4 10 14 50 50 CYS 1.161 1.411 1.250 4 2 6 51 51 GLY 1.337 .000 1.337 4 0 4 52 52 PRO 1.082 1.689 1.375 4 3 7 53 53 CYS .626 1.040 .788 4 2 6 54 54 ARG .558 3.120 2.512 4 7 11 55 55 PHE .659 1.328 1.131 4 7 11 56 56 ILE .364 .316 .341 4 4 8 57 57 ALA .493 .513 .497 4 1 5 58 58 PRO .742 .869 .799 4 3 7 59 59 PHE .681 1.174 1.023 4 7 11 60 60 PHE .698 .724 .714 4 7 11 61 61 ALA .936 1.027 .955 4 1 5 62 62 ASP .847 1.053 .956 4 4 8 63 63 LEU .775 .556 .674 4 4 8 64 64 ALA 1.086 1.100 1.089 4 1 5 65 65 LYS 1.273 1.619 1.475 4 5 9 66 66 LYS 1.320 1.091 1.198 4 5 9 67 67 LEU 1.195 1.604 1.415 4 4 8 68 68 PRO .957 .841 .909 4 3 7 69 69 ASN 1.157 1.640 1.419 4 4 8 70 70 VAL .932 .910 .923 4 3 7 71 71 LEU .713 1.866 1.412 4 4 8 72 72 PHE .545 1.023 .880 4 7 11 73 73 LEU .503 .553 .528 4 4 8 74 74 LYS .466 1.518 1.173 4 5 9 75 75 VAL .318 .467 .389 4 3 7 76 76 ASP .243 1.070 .776 4 4 8 77 77 THR .632 1.504 1.095 4 3 7 78 78 ASP .678 1.153 .946 4 4 8 79 79 GLU .568 1.413 1.119 4 5 9 80 80 LEU .518 .936 .757 4 4 8 81 81 LYS .769 2.043 1.607 4 5 9 82 82 SER .814 1.323 1.012 4 2 6 83 83 VAL .856 .941 .893 4 3 7 84 84 ALA 1.025 1.051 1.030 4 1 5 85 85 SER 1.147 1.131 1.142 4 2 6 86 86 ASP 1.123 1.064 1.094 4 4 8 87 87 TRP 1.324 1.356 1.347 4 10 14 88 88 ALA 1.615 1.617 1.615 4 1 5 89 89 ILE 1.121 .883 1.009 4 4 8 90 90 GLN 1.250 2.196 1.837 4 5 9 91 91 ALA 1.070 .867 1.033 4 1 5 92 92 MET 1.134 1.888 1.557 4 4 8 93 93 PRO .778 .751 .766 4 3 7 94 94 THR .616 .875 .738 4 3 7 95 95 PHE .497 .710 .640 4 7 11 96 96 MET .535 1.325 1.011 4 4 8 97 97 PHE .573 1.227 1.038 4 7 11 98 98 LEU .696 1.651 1.267 4 4 8 99 99 LYS 1.044 .746 .891 4 5 9 100 100 GLU 1.404 1.223 1.307 4 5 9 101 101 GLY 1.382 .000 1.382 4 0 4 102 102 LYS 1.200 3.586 2.790 4 5 9 103 103 ILE 1.066 1.457 1.276 4 4 8 104 104 LEU .698 .490 .603 4 4 8 105 105 ASP .596 .835 .725 4 4 8 106 106 LYS .565 1.178 .955 4 5 9 107 107 VAL .397 .395 .396 4 3 7 108 108 VAL .427 .637 .528 4 3 7 109 109 GLY .398 .000 .398 4 0 4 110 110 ALA .721 .799 .737 4 1 5 111 111 LYS .721 1.082 .939 4 5 9 112 112 LYS .565 1.176 .954 4 5 9 113 113 ASP .554 .887 .740 4 4 8 114 114 GLU .557 1.067 .878 4 5 9 115 115 LEU .614 .679 .648 4 4 8 116 116 GLN .561 .847 .734 4 5 9 117 117 SER .493 1.079 .742 4 2 6 118 118 THR .499 .563 .527 4 3 7 119 119 ILE .609 .944 .795 4 4 8 120 120 ALA .616 .552 .604 4 1 5 121 121 LYS .576 .919 .785 4 5 9 122 122 HIS .817 .503 .647 4 6 10 123 123 LEU 1.004 1.946 1.548 4 4 8 124 124 ALA 1.767 1.569 1.720 3 1 4 ENDMDL Model RMS deviations: 2.1532 2.7433 2.4621 495 482 977 MODEL 17 1 1 MET 9.648 12.771 11.317 4 4 8 2 2 GLY 7.635 .000 7.635 4 0 4 3 3 HIS 5.299 6.070 5.774 4 6 10 4 4 HIS 6.323 8.871 7.950 4 6 10 5 5 HIS 5.139 2.629 3.836 4 6 10 6 6 HIS 4.635 7.564 6.552 4 6 10 7 7 HIS 2.069 1.978 2.015 4 6 10 8 8 HIS 2.700 5.580 4.647 4 6 10 9 9 LEU 2.696 5.066 4.058 4 4 8 10 10 GLU 2.784 5.368 4.411 4 5 9 11 11 MET 3.280 4.644 4.020 4 4 8 12 12 ALA 4.428 4.769 4.499 4 1 5 13 13 SER 4.000 6.482 4.967 4 2 6 14 14 GLU 1.626 1.378 1.493 4 5 9 15 15 GLU 1.417 3.350 2.669 4 5 9 16 16 GLY 1.157 .000 1.157 4 0 4 17 17 GLN .567 2.109 1.617 4 5 9 18 18 VAL .447 1.730 1.182 4 3 7 19 19 ILE .467 1.055 .816 4 4 8 20 20 ALA .597 .716 .623 4 1 5 21 21 CYS .801 .777 .793 4 2 6 22 22 HIS 1.166 1.387 1.303 4 6 10 23 23 THR 1.244 1.366 1.297 4 3 7 24 24 VAL 1.366 1.730 1.533 4 3 7 25 25 GLU 1.224 2.977 2.364 4 5 9 26 26 THR 1.022 .951 .992 4 3 7 27 27 TRP .945 .871 .893 4 10 14 28 28 ASN 1.212 1.693 1.472 4 4 8 29 29 GLU 1.029 1.356 1.222 4 5 9 30 30 GLN .691 .368 .536 4 5 9 31 31 LEU 1.036 1.035 1.036 4 4 8 32 32 GLN 1.229 2.622 2.119 4 5 9 33 33 LYS 1.161 1.549 1.390 4 5 9 34 34 ALA 1.125 .842 1.074 4 1 5 35 35 ASN 1.437 1.687 1.567 4 4 8 36 36 GLU 1.803 2.521 2.230 4 5 9 37 37 SER 1.728 1.701 1.719 4 2 6 38 38 LYS 1.469 3.093 2.505 4 5 9 39 39 THR .954 1.141 1.038 4 3 7 40 40 LEU .612 .906 .773 4 4 8 41 41 VAL .440 .312 .390 4 3 7 42 42 VAL .492 .607 .544 4 3 7 43 43 VAL .395 .337 .371 4 3 7 44 44 ASP .529 1.039 .825 4 4 8 45 45 PHE .517 1.161 .977 4 7 11 46 46 THR .588 .440 .530 4 3 7 47 47 ALA .672 .701 .678 4 1 5 48 48 SER .742 1.087 .873 4 2 6 49 49 TRP .649 .403 .486 4 10 14 50 50 CYS .937 1.308 1.075 4 2 6 51 51 GLY .872 .000 .872 4 0 4 52 52 PRO .824 .801 .814 4 3 7 53 53 CYS .749 .750 .749 4 2 6 54 54 ARG .787 3.073 2.497 4 7 11 55 55 PHE .873 1.275 1.145 4 7 11 56 56 ILE .787 .691 .741 4 4 8 57 57 ALA .819 .758 .807 4 1 5 58 58 PRO 1.050 1.050 1.050 4 3 7 59 59 PHE .979 1.341 1.222 4 7 11 60 60 PHE .923 1.534 1.344 4 7 11 61 61 ALA 1.048 1.240 1.089 4 1 5 62 62 ASP .817 1.145 .995 4 4 8 63 63 LEU .701 1.222 .996 4 4 8 64 64 ALA .898 1.060 .933 4 1 5 65 65 LYS .901 1.018 .968 4 5 9 66 66 LYS .754 1.923 1.519 4 5 9 67 67 LEU 1.019 .771 .904 4 4 8 68 68 PRO 2.070 2.193 2.123 4 3 7 69 69 ASN 1.856 2.479 2.190 4 4 8 70 70 VAL 1.018 .834 .943 4 3 7 71 71 LEU .628 1.074 .880 4 4 8 72 72 PHE .658 .833 .774 4 7 11 73 73 LEU .622 .719 .673 4 4 8 74 74 LYS .603 2.186 1.678 4 5 9 75 75 VAL .675 .656 .667 4 3 7 76 76 ASP .585 1.157 .917 4 4 8 77 77 THR .982 1.350 1.154 4 3 7 78 78 ASP 1.439 2.121 1.812 4 4 8 79 79 GLU 1.771 1.559 1.657 4 5 9 80 80 LEU 1.342 1.696 1.529 4 4 8 81 81 LYS 1.547 2.208 1.942 4 5 9 82 82 SER 1.344 1.754 1.493 4 2 6 83 83 VAL .698 .905 .793 4 3 7 84 84 ALA .941 .972 .948 4 1 5 85 85 SER 1.440 1.623 1.503 4 2 6 86 86 ASP 1.247 .953 1.110 4 4 8 87 87 TRP 1.181 .715 .874 4 10 14 88 88 ALA 1.295 2.198 1.520 4 1 5 89 89 ILE .943 1.004 .974 4 4 8 90 90 GLN .718 3.294 2.501 4 5 9 91 91 ALA .150 .285 .185 4 1 5 92 92 MET .285 .541 .432 4 4 8 93 93 PRO .366 .429 .394 4 3 7 94 94 THR .341 1.635 1.101 4 3 7 95 95 PHE .218 1.176 .947 4 7 11 96 96 MET .254 .879 .647 4 4 8 97 97 PHE .204 1.147 .923 4 7 11 98 98 LEU .298 1.163 .849 4 4 8 99 99 LYS .376 .726 .596 4 5 9 100 100 GLU .435 .950 .765 4 5 9 101 101 GLY .292 .000 .292 4 0 4 102 102 LYS .253 2.004 1.503 4 5 9 103 103 ILE .209 .553 .418 4 4 8 104 104 LEU .143 .180 .163 4 4 8 105 105 ASP .117 .836 .597 4 4 8 106 106 LYS .206 1.433 1.077 4 5 9 107 107 VAL .292 .338 .312 4 3 7 108 108 VAL .501 1.648 1.144 4 3 7 109 109 GLY .506 .000 .506 4 0 4 110 110 ALA .697 .610 .680 4 1 5 111 111 LYS .972 1.297 1.164 4 5 9 112 112 LYS 1.157 1.764 1.524 4 5 9 113 113 ASP 1.134 1.372 1.259 4 4 8 114 114 GLU 1.068 1.613 1.397 4 5 9 115 115 LEU .969 .949 .959 4 4 8 116 116 GLN .966 2.107 1.698 4 5 9 117 117 SER .956 1.125 1.015 4 2 6 118 118 THR .785 .787 .786 4 3 7 119 119 ILE .903 1.114 1.014 4 4 8 120 120 ALA 1.035 1.250 1.082 4 1 5 121 121 LYS .807 1.135 1.003 4 5 9 122 122 HIS .808 .469 .627 4 6 10 123 123 LEU 1.268 1.759 1.534 4 4 8 124 124 ALA 3.319 4.042 3.514 3 1 4 ENDMDL Model RMS deviations: 1.9054 2.6430 2.2990 495 482 977 MODEL 18 1 1 MET 14.395 14.822 14.610 4 4 8 2 2 GLY 12.675 .000 12.675 4 0 4 3 3 HIS 10.726 11.328 11.091 4 6 10 4 4 HIS 9.406 9.998 9.765 4 6 10 5 5 HIS 8.564 8.246 8.375 4 6 10 6 6 HIS 6.443 6.468 6.458 4 6 10 7 7 HIS 5.505 6.688 6.242 4 6 10 8 8 HIS 3.723 3.584 3.640 4 6 10 9 9 LEU 4.593 6.047 5.369 4 4 8 10 10 GLU 4.412 4.376 4.392 4 5 9 11 11 MET 4.440 6.796 5.741 4 4 8 12 12 ALA 2.494 1.660 2.351 4 1 5 13 13 SER 2.262 3.443 2.714 4 2 6 14 14 GLU 2.024 1.762 1.883 4 5 9 15 15 GLU 1.816 2.600 2.285 4 5 9 16 16 GLY 1.573 .000 1.573 4 0 4 17 17 GLN 1.686 3.215 2.647 4 5 9 18 18 VAL .810 .546 .709 4 3 7 19 19 ILE .609 .754 .685 4 4 8 20 20 ALA .425 .345 .410 4 1 5 21 21 CYS .613 .778 .672 4 2 6 22 22 HIS .533 .622 .588 4 6 10 23 23 THR .506 .541 .521 4 3 7 24 24 VAL .434 .738 .584 4 3 7 25 25 GLU .672 2.134 1.653 4 5 9 26 26 THR .757 1.064 .901 4 3 7 27 27 TRP .365 .238 .280 4 10 14 28 28 ASN .630 1.377 1.071 4 4 8 29 29 GLU .610 1.782 1.389 4 5 9 30 30 GLN .266 1.197 .910 4 5 9 31 31 LEU .593 .887 .754 4 4 8 32 32 GLN .409 2.130 1.611 4 5 9 33 33 LYS .524 2.751 2.080 4 5 9 34 34 ALA .839 .585 .795 4 1 5 35 35 ASN 1.040 1.432 1.252 4 4 8 36 36 GLU 1.157 3.568 2.769 4 5 9 37 37 SER 1.588 1.360 1.516 4 2 6 38 38 LYS 1.929 2.685 2.379 4 5 9 39 39 THR 1.538 1.456 1.503 4 3 7 40 40 LEU 1.479 1.720 1.604 4 4 8 41 41 VAL 1.185 1.060 1.133 4 3 7 42 42 VAL .874 1.098 .976 4 3 7 43 43 VAL .785 .561 .698 4 3 7 44 44 ASP .687 1.264 1.017 4 4 8 45 45 PHE .853 1.071 .998 4 7 11 46 46 THR .874 2.080 1.514 4 3 7 47 47 ALA .783 1.153 .870 4 1 5 48 48 SER .457 1.302 .839 4 2 6 49 49 TRP .680 1.170 1.054 4 10 14 50 50 CYS .526 .648 .570 4 2 6 51 51 GLY .748 .000 .748 4 0 4 52 52 PRO .900 1.198 1.038 4 3 7 53 53 CYS .614 .505 .580 4 2 6 54 54 ARG .524 1.530 1.261 4 7 11 55 55 PHE .655 1.467 1.235 4 7 11 56 56 ILE .736 .844 .792 4 4 8 57 57 ALA .631 .624 .630 4 1 5 58 58 PRO .445 .607 .521 4 3 7 59 59 PHE .488 1.092 .919 4 7 11 60 60 PHE .712 .875 .820 4 7 11 61 61 ALA .646 .561 .630 4 1 5 62 62 ASP .664 .861 .769 4 4 8 63 63 LEU 1.048 1.875 1.519 4 4 8 64 64 ALA 1.246 1.136 1.225 4 1 5 65 65 LYS 1.238 2.000 1.704 4 5 9 66 66 LYS 1.330 1.988 1.727 4 5 9 67 67 LEU 1.305 2.207 1.813 4 4 8 68 68 PRO 1.067 1.219 1.135 4 3 7 69 69 ASN 1.143 3.134 2.359 4 4 8 70 70 VAL .978 1.137 1.049 4 3 7 71 71 LEU .597 1.052 .856 4 4 8 72 72 PHE .641 1.249 1.068 4 7 11 73 73 LEU .623 .682 .653 4 4 8 74 74 LYS .829 2.014 1.600 4 5 9 75 75 VAL .720 .917 .810 4 3 7 76 76 ASP .362 .670 .538 4 4 8 77 77 THR .622 .927 .767 4 3 7 78 78 ASP .644 .957 .816 4 4 8 79 79 GLU .336 .960 .750 4 5 9 80 80 LEU .498 .973 .773 4 4 8 81 81 LYS .696 2.000 1.561 4 5 9 82 82 SER .575 .976 .733 4 2 6 83 83 VAL .497 .526 .510 4 3 7 84 84 ALA .499 .632 .528 4 1 5 85 85 SER .544 1.011 .733 4 2 6 86 86 ASP .530 .699 .620 4 4 8 87 87 TRP .482 .545 .528 4 10 14 88 88 ALA .666 .411 .623 4 1 5 89 89 ILE .535 .504 .520 4 4 8 90 90 GLN .654 1.576 1.253 4 5 9 91 91 ALA .840 .595 .797 4 1 5 92 92 MET 1.114 1.743 1.463 4 4 8 93 93 PRO 1.112 1.031 1.078 4 3 7 94 94 THR 1.133 1.214 1.168 4 3 7 95 95 PHE 1.138 1.108 1.119 4 7 11 96 96 MET 1.114 1.109 1.112 4 4 8 97 97 PHE 1.430 1.599 1.540 4 7 11 98 98 LEU 1.479 1.566 1.523 4 4 8 99 99 LYS 1.741 2.224 2.024 4 5 9 100 100 GLU 1.782 2.557 2.246 4 5 9 101 101 GLY 1.707 .000 1.707 4 0 4 102 102 LYS 1.782 2.651 2.305 4 5 9 103 103 ILE 1.680 1.961 1.826 4 4 8 104 104 LEU 1.723 1.682 1.703 4 4 8 105 105 ASP 1.617 1.589 1.603 4 4 8 106 106 LYS 1.570 1.792 1.697 4 5 9 107 107 VAL 1.238 1.081 1.173 4 3 7 108 108 VAL 1.328 1.590 1.446 4 3 7 109 109 GLY 1.227 .000 1.227 4 0 4 110 110 ALA 1.052 .899 1.023 4 1 5 111 111 LYS .971 1.743 1.452 4 5 9 112 112 LYS .628 1.739 1.362 4 5 9 113 113 ASP 1.129 3.452 2.568 4 4 8 114 114 GLU 1.199 1.691 1.493 4 5 9 115 115 LEU .953 .637 .811 4 4 8 116 116 GLN 1.224 1.115 1.165 4 5 9 117 117 SER 1.500 1.765 1.594 4 2 6 118 118 THR 1.453 1.287 1.385 4 3 7 119 119 ILE 1.437 1.155 1.304 4 4 8 120 120 ALA 1.986 1.886 1.966 4 1 5 121 121 LYS 2.258 2.682 2.502 4 5 9 122 122 HIS 2.350 1.569 1.920 4 6 10 123 123 LEU 3.038 2.387 2.732 4 4 8 124 124 ALA 4.218 3.335 4.015 3 1 4 ENDMDL Model RMS deviations: 2.7759 3.1641 2.9738 495 482 977 MODEL 19 1 1 MET 18.766 17.592 18.188 4 4 8 2 2 GLY 14.748 .000 14.748 4 0 4 3 3 HIS 11.338 10.417 10.795 4 6 10 4 4 HIS 8.022 10.615 9.662 4 6 10 5 5 HIS 4.321 4.603 4.492 4 6 10 6 6 HIS 4.724 7.010 6.198 4 6 10 7 7 HIS 4.494 3.850 4.120 4 6 10 8 8 HIS 5.172 8.407 7.287 4 6 10 9 9 LEU 3.784 4.128 3.959 4 4 8 10 10 GLU 5.243 8.044 6.940 4 5 9 11 11 MET 6.632 9.011 7.911 4 4 8 12 12 ALA 6.589 6.308 6.534 4 1 5 13 13 SER 7.491 10.295 8.529 4 2 6 14 14 GLU 3.930 3.346 3.617 4 5 9 15 15 GLU 2.889 2.722 2.797 4 5 9 16 16 GLY 2.158 .000 2.158 4 0 4 17 17 GLN 1.858 2.774 2.410 4 5 9 18 18 VAL 1.927 2.570 2.225 4 3 7 19 19 ILE 1.830 2.240 2.045 4 4 8 20 20 ALA 1.875 2.029 1.907 4 1 5 21 21 CYS 1.634 1.458 1.577 4 2 6 22 22 HIS 1.769 1.916 1.858 4 6 10 23 23 THR 1.536 1.825 1.666 4 3 7 24 24 VAL .932 1.873 1.414 4 3 7 25 25 GLU .988 1.521 1.311 4 5 9 26 26 THR 1.185 1.750 1.454 4 3 7 27 27 TRP .644 .393 .478 4 10 14 28 28 ASN .709 .744 .727 4 4 8 29 29 GLU 1.300 2.531 2.076 4 5 9 30 30 GLN 1.129 1.232 1.187 4 5 9 31 31 LEU 1.078 .667 .896 4 4 8 32 32 GLN 1.447 3.046 2.467 4 5 9 33 33 LYS 1.641 2.066 1.889 4 5 9 34 34 ALA 1.786 1.503 1.733 4 1 5 35 35 ASN 2.010 1.933 1.972 4 4 8 36 36 GLU 2.343 3.251 2.883 4 5 9 37 37 SER 2.728 2.682 2.713 4 2 6 38 38 LYS 2.727 4.005 3.495 4 5 9 39 39 THR 2.568 2.690 2.621 4 3 7 40 40 LEU 2.494 2.810 2.656 4 4 8 41 41 VAL 1.894 1.576 1.765 4 3 7 42 42 VAL 1.297 1.447 1.363 4 3 7 43 43 VAL .659 .498 .595 4 3 7 44 44 ASP .322 1.015 .753 4 4 8 45 45 PHE .718 1.246 1.084 4 7 11 46 46 THR .928 .540 .785 4 3 7 47 47 ALA 1.754 2.084 1.825 4 1 5 48 48 SER 3.632 4.063 3.781 4 2 6 49 49 TRP 4.373 4.617 4.548 4 10 14 50 50 CYS 3.292 1.952 2.915 4 2 6 51 51 GLY 3.199 .000 3.199 4 0 4 52 52 PRO 2.098 2.581 2.317 4 3 7 53 53 CYS 1.409 1.180 1.337 4 2 6 54 54 ARG 1.890 5.096 4.222 4 7 11 55 55 PHE 1.405 1.665 1.575 4 7 11 56 56 ILE .912 .711 .818 4 4 8 57 57 ALA 1.364 1.674 1.431 4 1 5 58 58 PRO 1.886 2.009 1.940 4 3 7 59 59 PHE 1.533 1.863 1.750 4 7 11 60 60 PHE 1.377 .873 1.084 4 7 11 61 61 ALA 2.095 2.175 2.111 4 1 5 62 62 ASP 2.361 2.750 2.563 4 4 8 63 63 LEU 2.098 1.989 2.044 4 4 8 64 64 ALA 2.220 2.053 2.188 4 1 5 65 65 LYS 2.680 3.630 3.242 4 5 9 66 66 LYS 2.750 3.094 2.946 4 5 9 67 67 LEU 2.586 2.201 2.401 4 4 8 68 68 PRO 3.076 3.107 3.089 4 3 7 69 69 ASN 2.819 3.148 2.988 4 4 8 70 70 VAL 2.547 2.419 2.493 4 3 7 71 71 LEU 2.075 2.833 2.483 4 4 8 72 72 PHE 1.612 2.080 1.923 4 7 11 73 73 LEU 1.009 1.077 1.044 4 4 8 74 74 LYS 1.161 3.652 2.830 4 5 9 75 75 VAL 1.112 1.267 1.181 4 3 7 76 76 ASP 1.314 1.311 1.313 4 4 8 77 77 THR 1.512 1.882 1.681 4 3 7 78 78 ASP 1.708 1.438 1.579 4 4 8 79 79 GLU 2.062 1.829 1.936 4 5 9 80 80 LEU 1.782 1.934 1.860 4 4 8 81 81 LYS 2.338 4.527 3.717 4 5 9 82 82 SER 2.572 2.785 2.645 4 2 6 83 83 VAL 1.608 1.593 1.602 4 3 7 84 84 ALA 1.701 1.768 1.715 4 1 5 85 85 SER 2.309 2.990 2.556 4 2 6 86 86 ASP 1.830 1.753 1.792 4 4 8 87 87 TRP 1.606 .819 1.103 4 10 14 88 88 ALA 2.222 2.701 2.326 4 1 5 89 89 ILE 2.006 1.767 1.890 4 4 8 90 90 GLN 2.102 2.587 2.384 4 5 9 91 91 ALA 1.746 1.919 1.782 4 1 5 92 92 MET 1.551 1.723 1.640 4 4 8 93 93 PRO 1.195 1.070 1.143 4 3 7 94 94 THR 1.012 1.477 1.233 4 3 7 95 95 PHE 1.089 1.383 1.284 4 7 11 96 96 MET 1.230 1.765 1.521 4 4 8 97 97 PHE 1.900 1.921 1.913 4 7 11 98 98 LEU 2.211 2.197 2.204 4 4 8 99 99 LYS 2.693 3.525 3.182 4 5 9 100 100 GLU 2.532 2.970 2.784 4 5 9 101 101 GLY 2.066 .000 2.066 4 0 4 102 102 LYS 2.521 4.601 3.819 4 5 9 103 103 ILE 2.652 2.403 2.531 4 4 8 104 104 LEU 2.757 3.065 2.915 4 4 8 105 105 ASP 2.219 2.577 2.405 4 4 8 106 106 LYS 1.890 1.993 1.948 4 5 9 107 107 VAL 1.501 1.484 1.494 4 3 7 108 108 VAL 1.625 1.894 1.746 4 3 7 109 109 GLY 1.435 .000 1.435 4 0 4 110 110 ALA 1.227 1.153 1.213 4 1 5 111 111 LYS 1.070 2.385 1.915 4 5 9 112 112 LYS .917 1.233 1.104 4 5 9 113 113 ASP 1.492 2.214 1.888 4 4 8 114 114 GLU 1.743 2.608 2.265 4 5 9 115 115 LEU 1.626 1.181 1.421 4 4 8 116 116 GLN 1.947 1.653 1.789 4 5 9 117 117 SER 2.388 2.447 2.408 4 2 6 118 118 THR 2.343 2.095 2.240 4 3 7 119 119 ILE 2.552 2.286 2.423 4 4 8 120 120 ALA 3.037 2.776 2.987 4 1 5 121 121 LYS 3.317 4.243 3.859 4 5 9 122 122 HIS 3.568 2.903 3.185 4 6 10 123 123 LEU 3.985 4.005 3.995 4 4 8 124 124 ALA 5.359 5.481 5.390 3 1 4 ENDMDL Model RMS deviations: 3.5213 3.8440 3.6840 495 482 977 MODEL 20 1 1 MET 12.896 15.226 14.109 4 4 8 2 2 GLY 12.122 .000 12.122 4 0 4 3 3 HIS 10.827 13.500 12.500 4 6 10 4 4 HIS 8.747 10.219 9.657 4 6 10 5 5 HIS 7.080 9.600 8.681 4 6 10 6 6 HIS 4.966 4.334 4.598 4 6 10 7 7 HIS 4.058 4.926 4.599 4 6 10 8 8 HIS 3.719 4.345 4.106 4 6 10 9 9 LEU 2.591 5.571 4.345 4 4 8 10 10 GLU 3.176 6.424 5.235 4 5 9 11 11 MET 2.489 3.682 3.142 4 4 8 12 12 ALA 3.118 5.359 3.677 4 1 5 13 13 SER 2.749 3.773 3.128 4 2 6 14 14 GLU 2.177 1.540 1.850 4 5 9 15 15 GLU 1.074 1.756 1.492 4 5 9 16 16 GLY .808 .000 .808 4 0 4 17 17 GLN .872 1.644 1.357 4 5 9 18 18 VAL .745 .843 .789 4 3 7 19 19 ILE .646 .912 .790 4 4 8 20 20 ALA .591 .559 .585 4 1 5 21 21 CYS .580 .524 .562 4 2 6 22 22 HIS .631 1.185 1.001 4 6 10 23 23 THR .568 .839 .697 4 3 7 24 24 VAL .501 1.715 1.185 4 3 7 25 25 GLU .651 1.413 1.139 4 5 9 26 26 THR .705 .837 .764 4 3 7 27 27 TRP .511 .801 .730 4 10 14 28 28 ASN .417 .554 .490 4 4 8 29 29 GLU .629 1.868 1.454 4 5 9 30 30 GLN .636 1.196 .987 4 5 9 31 31 LEU .672 .734 .704 4 4 8 32 32 GLN .687 .932 .832 4 5 9 33 33 LYS .584 1.067 .886 4 5 9 34 34 ALA .648 .559 .631 4 1 5 35 35 ASN .963 1.418 1.212 4 4 8 36 36 GLU 1.063 1.076 1.070 4 5 9 37 37 SER .972 .887 .944 4 2 6 38 38 LYS .838 2.093 1.657 4 5 9 39 39 THR .831 .688 .773 4 3 7 40 40 LEU .811 .975 .897 4 4 8 41 41 VAL .894 .938 .913 4 3 7 42 42 VAL .815 .856 .833 4 3 7 43 43 VAL .842 .894 .865 4 3 7 44 44 ASP .850 1.189 1.033 4 4 8 45 45 PHE .885 1.167 1.073 4 7 11 46 46 THR 1.205 1.217 1.210 4 3 7 47 47 ALA 1.663 2.238 1.793 4 1 5 48 48 SER 2.569 3.874 3.066 4 2 6 49 49 TRP 2.243 3.129 2.904 4 10 14 50 50 CYS 1.314 1.567 1.403 4 2 6 51 51 GLY .608 .000 .608 4 0 4 52 52 PRO .721 1.352 1.040 4 3 7 53 53 CYS .624 .662 .637 4 2 6 54 54 ARG 1.124 2.903 2.413 4 7 11 55 55 PHE 1.158 2.272 1.943 4 7 11 56 56 ILE .857 .684 .775 4 4 8 57 57 ALA .851 1.043 .893 4 1 5 58 58 PRO .749 .949 .841 4 3 7 59 59 PHE .406 1.272 1.044 4 7 11 60 60 PHE .236 .758 .621 4 7 11 61 61 ALA .468 .645 .508 4 1 5 62 62 ASP .494 .708 .611 4 4 8 63 63 LEU .604 1.156 .922 4 4 8 64 64 ALA .654 .583 .641 4 1 5 65 65 LYS 1.037 2.328 1.868 4 5 9 66 66 LYS 1.134 2.862 2.263 4 5 9 67 67 LEU .804 1.511 1.210 4 4 8 68 68 PRO .926 .302 .728 4 3 7 69 69 ASN .989 2.771 2.080 4 4 8 70 70 VAL .606 .387 .523 4 3 7 71 71 LEU .873 1.306 1.111 4 4 8 72 72 PHE .896 1.110 1.037 4 7 11 73 73 LEU .841 .819 .830 4 4 8 74 74 LYS .947 1.639 1.375 4 5 9 75 75 VAL .803 .544 .704 4 3 7 76 76 ASP .744 1.353 1.091 4 4 8 77 77 THR .757 1.948 1.398 4 3 7 78 78 ASP .969 1.740 1.408 4 4 8 79 79 GLU .583 1.195 .972 4 5 9 80 80 LEU .795 1.187 1.011 4 4 8 81 81 LYS .670 2.918 2.220 4 5 9 82 82 SER 1.144 2.286 1.617 4 2 6 83 83 VAL 1.429 2.244 1.823 4 3 7 84 84 ALA 1.073 1.208 1.101 4 1 5 85 85 SER .351 1.241 .772 4 2 6 86 86 ASP .791 1.774 1.374 4 4 8 87 87 TRP .760 .930 .884 4 10 14 88 88 ALA .863 .758 .843 4 1 5 89 89 ILE 1.342 .963 1.168 4 4 8 90 90 GLN 1.306 3.057 2.439 4 5 9 91 91 ALA 1.374 1.905 1.495 4 1 5 92 92 MET 1.513 1.824 1.676 4 4 8 93 93 PRO 1.309 1.596 1.439 4 3 7 94 94 THR .867 .716 .806 4 3 7 95 95 PHE .964 1.445 1.291 4 7 11 96 96 MET .874 1.156 1.025 4 4 8 97 97 PHE .834 1.042 .971 4 7 11 98 98 LEU .835 1.473 1.197 4 4 8 99 99 LYS .823 1.380 1.166 4 5 9 100 100 GLU .745 1.009 .901 4 5 9 101 101 GLY .822 .000 .822 4 0 4 102 102 LYS .844 4.760 3.593 4 5 9 103 103 ILE .841 1.063 .958 4 4 8 104 104 LEU .691 .715 .703 4 4 8 105 105 ASP .946 1.081 1.016 4 4 8 106 106 LYS 1.281 2.235 1.872 4 5 9 107 107 VAL 1.138 1.286 1.204 4 3 7 108 108 VAL .893 1.855 1.390 4 3 7 109 109 GLY .833 .000 .833 4 0 4 110 110 ALA 1.029 .747 .979 4 1 5 111 111 LYS 1.528 4.253 3.330 4 5 9 112 112 LYS 1.237 1.781 1.563 4 5 9 113 113 ASP 1.232 1.170 1.201 4 4 8 114 114 GLU 1.617 1.946 1.807 4 5 9 115 115 LEU 1.051 .745 .911 4 4 8 116 116 GLN 1.064 1.055 1.059 4 5 9 117 117 SER 1.465 1.710 1.551 4 2 6 118 118 THR 1.199 1.195 1.197 4 3 7 119 119 ILE 1.037 .768 .912 4 4 8 120 120 ALA 1.438 1.470 1.445 4 1 5 121 121 LYS 1.657 1.622 1.638 4 5 9 122 122 HIS 1.409 1.084 1.224 4 6 10 123 123 LEU 1.681 2.314 2.022 4 4 8 124 124 ALA 1.658 1.941 1.733 3 1 4 ENDMDL Model RMS deviations: 2.4926 3.2989 2.9184 495 482 977 ALL MODELS 1 1 MET 16.978 18.136 17.567 80 80 160 2 2 GLY 15.236 .000 15.236 80 0 80 3 3 HIS 13.305 14.144 13.814 80 120 200 4 4 HIS 11.817 13.172 12.647 80 120 200 5 5 HIS 10.349 11.326 10.946 80 120 200 6 6 HIS 8.658 9.734 9.319 80 120 200 7 7 HIS 7.196 8.406 7.944 80 120 200 8 8 HIS 5.687 7.566 6.876 80 120 200 9 9 LEU 4.623 6.113 5.419 80 80 160 10 10 GLU 3.832 5.697 4.955 80 100 180 11 11 MET 3.296 5.457 4.508 80 80 160 12 12 ALA 3.301 3.899 3.429 80 20 100 13 13 SER 3.473 4.770 3.953 80 40 120 14 14 GLU 3.376 4.391 3.972 80 100 180 15 15 GLU 3.007 4.161 3.693 80 100 180 16 16 GLY 2.693 .000 2.693 80 0 80 17 17 GLN 2.415 3.395 2.999 80 100 180 18 18 VAL 2.058 2.039 2.050 80 60 140 19 19 ILE 1.795 2.116 1.962 80 80 160 20 20 ALA 1.800 1.863 1.813 80 20 100 21 21 CYS 1.652 1.632 1.645 80 40 120 22 22 HIS 1.878 2.062 1.990 80 120 200 23 23 THR 1.846 2.233 2.021 80 60 140 24 24 VAL 1.871 2.146 1.993 80 60 140 25 25 GLU 2.126 3.350 2.871 80 100 180 26 26 THR 1.936 2.119 2.016 80 60 140 27 27 TRP 1.551 1.191 1.304 80 200 280 28 28 ASN 1.874 2.310 2.103 80 80 160 29 29 GLU 2.098 2.969 2.618 80 100 180 30 30 GLN 1.842 2.154 2.021 80 100 180 31 31 LEU 1.778 1.511 1.650 80 80 160 32 32 GLN 2.162 3.114 2.732 80 100 180 33 33 LYS 2.283 3.089 2.760 80 100 180 34 34 ALA 2.083 1.811 2.031 80 20 100 35 35 ASN 2.290 2.371 2.331 80 80 160 36 36 GLU 2.757 3.291 3.065 80 100 180 37 37 SER 2.756 2.897 2.804 80 40 120 38 38 LYS 2.401 3.351 2.967 80 100 180 39 39 THR 2.015 2.298 2.141 80 60 140 40 40 LEU 1.682 1.738 1.711 80 80 160 41 41 VAL 1.230 1.280 1.252 80 60 140 42 42 VAL 1.039 1.349 1.182 80 60 140 43 43 VAL .792 .878 .830 80 60 140 44 44 ASP .946 1.629 1.332 80 80 160 45 45 PHE 1.103 1.351 1.267 80 140 220 46 46 THR 1.411 1.639 1.513 80 60 140 47 47 ALA 1.711 1.873 1.744 80 20 100 48 48 SER 2.168 2.576 2.312 80 40 120 49 49 TRP 2.411 2.523 2.491 80 200 280 50 50 CYS 2.197 2.096 2.164 80 40 120 51 51 GLY 2.271 .000 2.271 80 0 80 52 52 PRO 2.078 2.310 2.181 80 60 140 53 53 CYS 1.799 1.755 1.784 80 40 120 54 54 ARG 2.028 3.563 3.094 80 140 220 55 55 PHE 2.152 2.654 2.483 80 140 220 56 56 ILE 1.911 1.786 1.849 80 80 160 57 57 ALA 1.974 1.982 1.976 80 20 100 58 58 PRO 2.322 2.471 2.387 80 60 140 59 59 PHE 2.125 2.420 2.317 80 140 220 60 60 PHE 1.832 1.595 1.685 80 140 220 61 61 ALA 2.208 2.287 2.224 80 20 100 62 62 ASP 2.371 2.746 2.565 80 80 160 63 63 LEU 2.060 2.082 2.071 80 80 160 64 64 ALA 2.229 2.119 2.207 80 20 100 65 65 LYS 2.692 3.690 3.284 80 100 180 66 66 LYS 2.598 3.108 2.892 80 100 180 67 67 LEU 2.390 2.726 2.563 80 80 160 68 68 PRO 2.836 3.242 3.016 80 60 140 69 69 ASN 2.435 3.043 2.756 80 80 160 70 70 VAL 1.955 1.814 1.896 80 60 140 71 71 LEU 1.619 2.232 1.950 80 80 160 72 72 PHE 1.551 1.847 1.745 80 140 220 73 73 LEU 1.272 1.446 1.362 80 80 160 74 74 LYS 1.322 2.115 1.806 80 100 180 75 75 VAL 1.222 1.192 1.209 80 60 140 76 76 ASP 1.484 1.973 1.746 80 80 160 77 77 THR 1.692 1.968 1.816 80 60 140 78 78 ASP 1.966 2.405 2.196 80 80 160 79 79 GLU 1.964 2.383 2.207 80 100 180 80 80 LEU 1.755 1.932 1.846 80 80 160 81 81 LYS 2.057 3.119 2.699 80 100 180 82 82 SER 2.162 2.648 2.335 80 40 120 83 83 VAL 1.757 1.783 1.768 80 60 140 84 84 ALA 1.723 1.712 1.721 80 20 100 85 85 SER 2.123 2.511 2.260 80 40 120 86 86 ASP 1.952 2.165 2.061 80 80 160 87 87 TRP 1.621 1.335 1.423 80 200 280 88 88 ALA 1.907 2.104 1.948 80 20 100 89 89 ILE 1.825 1.517 1.678 80 80 160 90 90 GLN 2.049 2.846 2.523 80 100 180 91 91 ALA 1.828 2.062 1.877 80 20 100 92 92 MET 1.741 2.064 1.909 80 80 160 93 93 PRO 1.422 1.495 1.454 80 60 140 94 94 THR 1.075 1.340 1.196 80 60 140 95 95 PHE .882 1.470 1.288 80 140 220 96 96 MET .708 1.335 1.069 80 80 160 97 97 PHE .815 1.308 1.154 80 140 220 98 98 LEU 1.016 1.471 1.264 80 80 160 99 99 LYS 1.402 1.788 1.628 80 100 180 100 100 GLU 1.775 2.408 2.150 80 100 180 101 101 GLY 1.546 .000 1.546 80 0 80 102 102 LYS 1.377 2.735 2.236 80 100 180 103 103 ILE 1.285 1.452 1.371 80 80 160 104 104 LEU 1.237 1.324 1.281 80 80 160 105 105 ASP 1.080 1.481 1.296 80 80 160 106 106 LYS 1.185 1.651 1.463 80 100 180 107 107 VAL 1.218 1.264 1.238 80 60 140 108 108 VAL 1.627 2.018 1.805 80 60 140 109 109 GLY 1.706 .000 1.706 80 0 80 110 110 ALA 1.969 1.957 1.966 80 20 100 111 111 LYS 1.969 2.790 2.459 80 100 180 112 112 LYS 2.152 3.215 2.793 80 100 180 113 113 ASP 2.192 2.895 2.567 80 80 160 114 114 GLU 1.891 2.414 2.197 80 100 180 115 115 LEU 1.687 1.572 1.631 80 80 160 116 116 GLN 1.929 2.650 2.357 80 100 180 117 117 SER 1.894 2.104 1.966 80 40 120 118 118 THR 1.598 1.453 1.538 80 60 140 119 119 ILE 1.775 1.914 1.846 80 80 160 120 120 ALA 2.048 2.197 2.079 80 20 100 121 121 LYS 1.889 2.377 2.174 80 100 180 122 122 HIS 1.886 1.391 1.607 80 120 200 123 123 LEU 2.365 2.971 2.685 80 80 160 124 124 ALA 3.417 3.572 3.456 60 20 80 ENDMDL Overall RMS deviation: 3.5820 4.2006 3.8995 9900 9640 19540