MODEL 1 1 1 MET 11.874 13.802 12.875 4 4 8 2 2 GLY 8.783 .000 8.783 4 0 4 3 3 HIS 7.281 5.512 6.280 4 6 10 4 4 HIS 7.721 10.484 9.476 4 6 10 5 5 HIS 7.974 11.222 10.050 4 6 10 6 6 HIS 6.579 6.168 6.336 4 6 10 7 7 HIS 4.436 7.621 6.536 4 6 10 8 8 HIS 3.291 4.780 4.248 4 6 10 9 9 LEU 2.155 2.792 2.494 4 4 8 10 10 GLU 1.771 4.564 3.601 4 5 9 11 11 MET 2.968 4.774 3.975 4 4 8 12 12 ALA 2.464 1.733 2.336 4 1 5 13 13 SER 3.378 4.752 3.890 4 2 6 14 14 GLU 2.774 3.319 3.089 4 5 9 15 15 GLU 2.899 4.039 3.577 4 5 9 16 16 GLY 2.299 .000 2.299 4 0 4 17 17 GLN 1.472 2.416 2.051 4 5 9 18 18 VAL .910 .873 .894 4 3 7 19 19 ILE .793 1.375 1.123 4 4 8 20 20 ALA .703 .524 .671 4 1 5 21 21 CYS .678 .841 .736 4 2 6 22 22 HIS .984 .892 .930 4 6 10 23 23 THR 1.072 1.087 1.078 4 3 7 24 24 VAL 1.339 1.561 1.438 4 3 7 25 25 GLU 1.774 1.928 1.861 4 5 9 26 26 THR 1.585 1.765 1.664 4 3 7 27 27 TRP 1.214 .746 .905 4 10 14 28 28 ASN 1.473 1.665 1.572 4 4 8 29 29 GLU 1.751 1.707 1.727 4 5 9 30 30 GLN 1.504 1.709 1.621 4 5 9 31 31 LEU 1.420 1.080 1.261 4 4 8 32 32 GLN 1.859 1.581 1.710 4 5 9 33 33 LYS 1.962 2.124 2.054 4 5 9 34 34 ALA 1.686 1.403 1.634 4 1 5 35 35 ASN 1.924 1.975 1.950 4 4 8 36 36 GLU 2.415 3.302 2.941 4 5 9 37 37 SER 2.332 2.337 2.334 4 2 6 38 38 LYS 2.030 2.526 2.319 4 5 9 39 39 THR 1.627 2.023 1.807 4 3 7 40 40 LEU 1.257 1.176 1.217 4 4 8 41 41 VAL .705 .831 .761 4 3 7 42 42 VAL .574 1.532 1.093 4 3 7 43 43 VAL .458 .258 .385 4 3 7 44 44 ASP .561 1.215 .946 4 4 8 45 45 PHE .799 1.103 1.003 4 7 11 46 46 THR .612 .907 .753 4 3 7 47 47 ALA .820 .966 .851 4 1 5 48 48 SER .813 1.050 .899 4 2 6 49 49 TRP 1.384 1.516 1.480 4 10 14 50 50 CYS 1.797 2.113 1.908 4 2 6 51 51 GLY 2.485 .000 2.485 4 0 4 52 52 PRO 2.518 2.825 2.654 4 3 7 53 53 CYS 1.987 2.109 2.028 4 2 6 54 54 ARG 2.074 2.408 2.292 4 7 11 55 55 PHE 2.419 3.168 2.918 4 7 11 56 56 ILE 2.026 2.034 2.030 4 4 8 57 57 ALA 1.842 1.809 1.835 4 1 5 58 58 PRO 2.179 2.350 2.254 4 3 7 59 59 PHE 2.133 2.633 2.463 4 7 11 60 60 PHE 1.627 1.625 1.626 4 7 11 61 61 ALA 1.948 1.901 1.938 4 1 5 62 62 ASP 2.399 2.940 2.683 4 4 8 63 63 LEU 2.196 2.203 2.200 4 4 8 64 64 ALA 2.215 1.975 2.169 4 1 5 65 65 LYS 2.738 3.472 3.167 4 5 9 66 66 LYS 2.664 4.293 3.660 4 5 9 67 67 LEU 2.178 2.935 2.584 4 4 8 68 68 PRO 2.251 2.806 2.504 4 3 7 69 69 ASN 2.166 1.735 1.962 4 4 8 70 70 VAL 1.365 1.488 1.419 4 3 7 71 71 LEU .984 1.252 1.126 4 4 8 72 72 PHE .800 1.191 1.066 4 7 11 73 73 LEU .613 .718 .667 4 4 8 74 74 LYS .461 1.671 1.283 4 5 9 75 75 VAL .167 .277 .221 4 3 7 76 76 ASP .455 .863 .690 4 4 8 77 77 THR 1.057 1.103 1.077 4 3 7 78 78 ASP 1.526 1.717 1.624 4 4 8 79 79 GLU 1.521 1.738 1.645 4 5 9 80 80 LEU 1.299 2.072 1.729 4 4 8 81 81 LYS 1.516 1.180 1.340 4 5 9 82 82 SER 1.621 1.641 1.628 4 2 6 83 83 VAL 1.580 1.517 1.553 4 3 7 84 84 ALA 1.533 1.499 1.526 4 1 5 85 85 SER 1.723 1.924 1.793 4 2 6 86 86 ASP 1.642 1.851 1.749 4 4 8 87 87 TRP 1.532 1.189 1.296 4 10 14 88 88 ALA 1.642 1.756 1.665 4 1 5 89 89 ILE 1.609 1.240 1.436 4 4 8 90 90 GLN 2.264 3.443 2.977 4 5 9 91 91 ALA 2.048 2.587 2.166 4 1 5 92 92 MET 1.972 1.153 1.615 4 4 8 93 93 PRO 1.699 1.960 1.815 4 3 7 94 94 THR 1.179 1.200 1.188 4 3 7 95 95 PHE 1.143 1.767 1.569 4 7 11 96 96 MET .658 .884 .779 4 4 8 97 97 PHE .488 1.079 .909 4 7 11 98 98 LEU .410 .942 .726 4 4 8 99 99 LYS .686 1.056 .910 4 5 9 100 100 GLU 1.136 1.659 1.450 4 5 9 101 101 GLY .902 .000 .902 4 0 4 102 102 LYS .549 1.042 .858 4 5 9 103 103 ILE .356 .689 .548 4 4 8 104 104 LEU .422 .413 .418 4 4 8 105 105 ASP .763 1.245 1.033 4 4 8 106 106 LYS 1.322 1.779 1.592 4 5 9 107 107 VAL 1.604 2.124 1.845 4 3 7 108 108 VAL 2.022 2.044 2.032 4 3 7 109 109 GLY 2.041 .000 2.041 4 0 4 110 110 ALA 2.424 2.381 2.416 4 1 5 111 111 LYS 2.476 3.833 3.299 4 5 9 112 112 LYS 2.707 5.587 4.539 4 5 9 113 113 ASP 2.643 3.488 3.095 4 4 8 114 114 GLU 2.224 2.093 2.152 4 5 9 115 115 LEU 2.053 2.076 2.065 4 4 8 116 116 GLN 2.169 4.257 3.487 4 5 9 117 117 SER 1.847 2.198 1.971 4 2 6 118 118 THR 1.462 1.385 1.430 4 3 7 119 119 ILE 1.614 2.089 1.866 4 4 8 120 120 ALA 1.593 1.849 1.647 4 1 5 121 121 LYS 1.182 1.638 1.453 4 5 9 122 122 HIS 1.162 .920 1.024 4 6 10 123 123 LEU 1.411 1.702 1.563 4 4 8 124 124 ALA 1.824 1.370 1.721 3 1 4 ENDMDL Model RMS deviations: 2.5653 3.2897 2.9450 495 482 977 MODEL 2 1 1 MET 8.344 12.590 10.680 4 4 8 2 2 GLY 7.556 .000 7.556 4 0 4 3 3 HIS 6.821 10.133 8.956 4 6 10 4 4 HIS 5.231 3.564 4.309 4 6 10 5 5 HIS 4.520 6.200 5.589 4 6 10 6 6 HIS 4.713 7.094 6.251 4 6 10 7 7 HIS 4.259 4.540 4.430 4 6 10 8 8 HIS 4.004 7.822 6.567 4 6 10 9 9 LEU 4.602 7.095 5.980 4 4 8 10 10 GLU 3.897 5.845 5.073 4 5 9 11 11 MET 2.855 4.391 3.703 4 4 8 12 12 ALA 3.360 5.461 3.873 4 1 5 13 13 SER 2.149 1.931 2.079 4 2 6 14 14 GLU 1.625 2.182 1.954 4 5 9 15 15 GLU 2.054 3.121 2.699 4 5 9 16 16 GLY 1.952 .000 1.952 4 0 4 17 17 GLN 1.595 2.857 2.380 4 5 9 18 18 VAL 1.097 .636 .928 4 3 7 19 19 ILE .871 1.007 .941 4 4 8 20 20 ALA .937 .923 .935 4 1 5 21 21 CYS .757 .578 .702 4 2 6 22 22 HIS .838 1.225 1.087 4 6 10 23 23 THR .486 .756 .616 4 3 7 24 24 VAL .466 .893 .682 4 3 7 25 25 GLU .528 2.451 1.860 4 5 9 26 26 THR .446 .630 .533 4 3 7 27 27 TRP .327 .510 .465 4 10 14 28 28 ASN .803 .938 .873 4 4 8 29 29 GLU .991 2.495 1.973 4 5 9 30 30 GLN .952 1.170 1.079 4 5 9 31 31 LEU 1.072 .837 .962 4 4 8 32 32 GLN 1.541 2.646 2.224 4 5 9 33 33 LYS 1.671 2.172 1.965 4 5 9 34 34 ALA 1.502 1.190 1.445 4 1 5 35 35 ASN 1.788 1.797 1.793 4 4 8 36 36 GLU 2.163 3.264 2.828 4 5 9 37 37 SER 2.130 2.142 2.134 4 2 6 38 38 LYS 1.973 2.216 2.111 4 5 9 39 39 THR 1.610 1.776 1.683 4 3 7 40 40 LEU 1.314 1.229 1.272 4 4 8 41 41 VAL .952 1.024 .983 4 3 7 42 42 VAL .571 .677 .619 4 3 7 43 43 VAL .154 .280 .217 4 3 7 44 44 ASP .528 .982 .788 4 4 8 45 45 PHE .959 1.104 1.053 4 7 11 46 46 THR 1.079 1.270 1.165 4 3 7 47 47 ALA 1.398 1.382 1.395 4 1 5 48 48 SER 1.592 1.300 1.501 4 2 6 49 49 TRP 1.964 1.661 1.753 4 10 14 50 50 CYS 2.224 2.316 2.255 4 2 6 51 51 GLY 2.601 .000 2.601 4 0 4 52 52 PRO 2.248 2.688 2.446 4 3 7 53 53 CYS 1.758 2.076 1.870 4 2 6 54 54 ARG 2.087 3.773 3.262 4 7 11 55 55 PHE 1.960 2.482 2.306 4 7 11 56 56 ILE 1.536 1.269 1.409 4 4 8 57 57 ALA 1.583 1.740 1.616 4 1 5 58 58 PRO 1.716 1.921 1.807 4 3 7 59 59 PHE 1.452 1.570 1.528 4 7 11 60 60 PHE 1.273 1.468 1.400 4 7 11 61 61 ALA 1.586 1.737 1.617 4 1 5 62 62 ASP 1.710 2.130 1.932 4 4 8 63 63 LEU 1.412 1.088 1.260 4 4 8 64 64 ALA 1.537 1.428 1.516 4 1 5 65 65 LYS 2.018 2.591 2.354 4 5 9 66 66 LYS 2.054 2.736 2.457 4 5 9 67 67 LEU 1.779 1.598 1.691 4 4 8 68 68 PRO 2.317 2.847 2.558 4 3 7 69 69 ASN 1.974 2.665 2.345 4 4 8 70 70 VAL 1.344 1.324 1.336 4 3 7 71 71 LEU .851 1.721 1.358 4 4 8 72 72 PHE .720 1.110 .986 4 7 11 73 73 LEU .541 .727 .641 4 4 8 74 74 LYS .636 1.816 1.419 4 5 9 75 75 VAL .611 .415 .536 4 3 7 76 76 ASP .739 1.381 1.108 4 4 8 77 77 THR 1.001 1.187 1.085 4 3 7 78 78 ASP .790 1.334 1.096 4 4 8 79 79 GLU .595 1.226 .996 4 5 9 80 80 LEU .820 1.651 1.304 4 4 8 81 81 LYS .893 3.402 2.604 4 5 9 82 82 SER .860 1.120 .954 4 2 6 83 83 VAL .574 .242 .462 4 3 7 84 84 ALA .824 .816 .822 4 1 5 85 85 SER 1.111 .973 1.067 4 2 6 86 86 ASP .994 1.234 1.121 4 4 8 87 87 TRP 1.127 .447 .711 4 10 14 88 88 ALA 1.381 1.576 1.422 4 1 5 89 89 ILE 1.333 1.291 1.313 4 4 8 90 90 GLN 1.704 1.947 1.843 4 5 9 91 91 ALA 1.644 2.004 1.722 4 1 5 92 92 MET 1.645 1.646 1.646 4 4 8 93 93 PRO 1.319 1.428 1.367 4 3 7 94 94 THR .870 1.181 1.015 4 3 7 95 95 PHE .591 1.161 .992 4 7 11 96 96 MET .304 1.046 .770 4 4 8 97 97 PHE .657 .905 .823 4 7 11 98 98 LEU .950 1.704 1.379 4 4 8 99 99 LYS 1.410 1.991 1.756 4 5 9 100 100 GLU 1.585 2.003 1.829 4 5 9 101 101 GLY 1.377 .000 1.377 4 0 4 102 102 LYS 1.352 2.172 1.853 4 5 9 103 103 ILE 1.274 1.157 1.217 4 4 8 104 104 LEU 1.154 1.275 1.216 4 4 8 105 105 ASP .894 1.164 1.038 4 4 8 106 106 LYS .867 1.769 1.440 4 5 9 107 107 VAL .785 .647 .729 4 3 7 108 108 VAL 1.190 1.573 1.368 4 3 7 109 109 GLY 1.259 .000 1.259 4 0 4 110 110 ALA 1.336 1.373 1.344 4 1 5 111 111 LYS 1.066 1.305 1.205 4 5 9 112 112 LYS 1.029 1.584 1.366 4 5 9 113 113 ASP .874 1.427 1.183 4 4 8 114 114 GLU .534 1.666 1.292 4 5 9 115 115 LEU .426 .723 .593 4 4 8 116 116 GLN .274 1.096 .837 4 5 9 117 117 SER .266 .978 .605 4 2 6 118 118 THR .358 .220 .307 4 3 7 119 119 ILE .584 .994 .815 4 4 8 120 120 ALA .616 .377 .576 4 1 5 121 121 LYS .878 .758 .813 4 5 9 122 122 HIS 1.148 .911 1.012 4 6 10 123 123 LEU 1.147 2.066 1.671 4 4 8 124 124 ALA 1.927 1.850 1.908 3 1 4 ENDMDL Model RMS deviations: 2.0663 2.9190 2.5233 495 482 977 MODEL 3 1 1 MET 28.836 32.529 30.738 4 4 8 2 2 GLY 24.967 .000 24.967 4 0 4 3 3 HIS 20.510 20.554 20.537 4 6 10 4 4 HIS 16.302 17.560 17.068 4 6 10 5 5 HIS 12.138 11.259 11.619 4 6 10 6 6 HIS 9.539 9.209 9.343 4 6 10 7 7 HIS 7.616 9.508 8.800 4 6 10 8 8 HIS 4.530 4.681 4.621 4 6 10 9 9 LEU 2.647 3.794 3.271 4 4 8 10 10 GLU 2.596 3.419 3.081 4 5 9 11 11 MET 3.097 4.928 4.116 4 4 8 12 12 ALA 3.252 2.951 3.195 4 1 5 13 13 SER 3.558 4.463 3.883 4 2 6 14 14 GLU 4.026 4.928 4.549 4 5 9 15 15 GLU 3.040 3.233 3.149 4 5 9 16 16 GLY 2.576 .000 2.576 4 0 4 17 17 GLN 2.547 3.161 2.904 4 5 9 18 18 VAL 2.371 2.370 2.370 4 3 7 19 19 ILE 2.087 2.448 2.274 4 4 8 20 20 ALA 1.966 2.013 1.976 4 1 5 21 21 CYS 1.535 1.602 1.558 4 2 6 22 22 HIS 1.404 2.035 1.809 4 6 10 23 23 THR .964 1.151 1.048 4 3 7 24 24 VAL .646 .623 .636 4 3 7 25 25 GLU .911 1.818 1.485 4 5 9 26 26 THR 1.163 1.395 1.268 4 3 7 27 27 TRP .965 .608 .728 4 10 14 28 28 ASN 1.077 1.101 1.089 4 4 8 29 29 GLU 1.511 1.790 1.672 4 5 9 30 30 GLN 1.516 1.864 1.718 4 5 9 31 31 LEU 1.331 .831 1.110 4 4 8 32 32 GLN 1.794 2.084 1.960 4 5 9 33 33 LYS 2.076 1.957 2.011 4 5 9 34 34 ALA 1.799 1.555 1.753 4 1 5 35 35 ASN 1.990 2.083 2.037 4 4 8 36 36 GLU 2.457 2.492 2.477 4 5 9 37 37 SER 2.540 2.571 2.550 4 2 6 38 38 LYS 2.260 2.767 2.554 4 5 9 39 39 THR 1.878 2.189 2.018 4 3 7 40 40 LEU 1.574 1.465 1.520 4 4 8 41 41 VAL 1.007 .960 .987 4 3 7 42 42 VAL .905 1.104 .995 4 3 7 43 43 VAL .759 .475 .653 4 3 7 44 44 ASP 1.269 1.900 1.616 4 4 8 45 45 PHE 1.567 1.325 1.418 4 7 11 46 46 THR 2.370 2.515 2.433 4 3 7 47 47 ALA 3.215 3.196 3.212 4 1 5 48 48 SER 4.190 4.670 4.356 4 2 6 49 49 TRP 4.339 4.023 4.116 4 10 14 50 50 CYS 3.835 2.859 3.539 4 2 6 51 51 GLY 3.550 .000 3.550 4 0 4 52 52 PRO 2.818 2.975 2.886 4 3 7 53 53 CYS 2.432 2.227 2.366 4 2 6 54 54 ARG 2.915 4.703 4.143 4 7 11 55 55 PHE 2.789 3.205 3.060 4 7 11 56 56 ILE 2.255 1.890 2.080 4 4 8 57 57 ALA 2.544 2.718 2.580 4 1 5 58 58 PRO 2.776 3.003 2.875 4 3 7 59 59 PHE 2.381 2.370 2.374 4 7 11 60 60 PHE 2.140 1.879 1.978 4 7 11 61 61 ALA 2.625 2.835 2.669 4 1 5 62 62 ASP 2.738 3.198 2.977 4 4 8 63 63 LEU 2.282 1.817 2.063 4 4 8 64 64 ALA 2.497 2.223 2.444 4 1 5 65 65 LYS 3.406 4.019 3.759 4 5 9 66 66 LYS 3.271 3.533 3.419 4 5 9 67 67 LEU 2.803 2.590 2.698 4 4 8 68 68 PRO 2.957 3.626 3.261 4 3 7 69 69 ASN 2.715 3.726 3.260 4 4 8 70 70 VAL 2.195 1.790 2.032 4 3 7 71 71 LEU 1.767 2.287 2.044 4 4 8 72 72 PHE 1.745 2.004 1.914 4 7 11 73 73 LEU 1.506 1.574 1.540 4 4 8 74 74 LYS 1.624 2.993 2.480 4 5 9 75 75 VAL 1.390 .950 1.221 4 3 7 76 76 ASP 1.773 2.421 2.122 4 4 8 77 77 THR 2.154 2.187 2.168 4 3 7 78 78 ASP 2.826 3.135 2.984 4 4 8 79 79 GLU 2.879 3.428 3.196 4 5 9 80 80 LEU 2.067 1.756 1.918 4 4 8 81 81 LYS 2.300 3.757 3.193 4 5 9 82 82 SER 2.077 2.235 2.131 4 2 6 83 83 VAL 1.654 1.454 1.572 4 3 7 84 84 ALA 1.807 1.977 1.843 4 1 5 85 85 SER 2.161 2.802 2.394 4 2 6 86 86 ASP 1.853 1.938 1.896 4 4 8 87 87 TRP 1.481 .827 1.056 4 10 14 88 88 ALA 1.715 1.783 1.729 4 1 5 89 89 ILE 1.934 1.375 1.678 4 4 8 90 90 GLN 2.568 2.496 2.529 4 5 9 91 91 ALA 2.087 2.135 2.097 4 1 5 92 92 MET 2.215 2.602 2.416 4 4 8 93 93 PRO 1.874 2.115 1.981 4 3 7 94 94 THR 1.363 1.356 1.360 4 3 7 95 95 PHE .768 1.536 1.310 4 7 11 96 96 MET .458 .948 .744 4 4 8 97 97 PHE .327 1.039 .852 4 7 11 98 98 LEU .716 1.271 1.032 4 4 8 99 99 LYS 1.239 1.242 1.241 4 5 9 100 100 GLU 1.551 2.492 2.126 4 5 9 101 101 GLY 1.163 .000 1.163 4 0 4 102 102 LYS 1.123 1.828 1.555 4 5 9 103 103 ILE .968 .940 .954 4 4 8 104 104 LEU .695 1.112 .927 4 4 8 105 105 ASP .304 1.364 .988 4 4 8 106 106 LYS .577 1.008 .844 4 5 9 107 107 VAL .813 .817 .815 4 3 7 108 108 VAL 1.250 1.428 1.329 4 3 7 109 109 GLY 1.483 .000 1.483 4 0 4 110 110 ALA 1.390 1.527 1.419 4 1 5 111 111 LYS 1.100 1.051 1.073 4 5 9 112 112 LYS 1.173 1.666 1.467 4 5 9 113 113 ASP .761 1.627 1.270 4 4 8 114 114 GLU .645 1.117 .937 4 5 9 115 115 LEU .880 1.263 1.088 4 4 8 116 116 GLN .910 1.602 1.339 4 5 9 117 117 SER .572 .560 .568 4 2 6 118 118 THR .593 .445 .535 4 3 7 119 119 ILE 1.047 1.342 1.204 4 4 8 120 120 ALA 1.097 1.058 1.089 4 1 5 121 121 LYS .956 .948 .951 4 5 9 122 122 HIS 1.215 .907 1.041 4 6 10 123 123 LEU 1.409 1.712 1.568 4 4 8 124 124 ALA 2.250 3.093 2.488 3 1 4 ENDMDL Model RMS deviations: 4.8924 5.2042 5.0486 495 482 977 MODEL 4 1 1 MET 16.495 16.979 16.739 4 4 8 2 2 GLY 13.955 .000 13.955 4 0 4 3 3 HIS 11.249 11.496 11.398 4 6 10 4 4 HIS 9.648 11.263 10.646 4 6 10 5 5 HIS 7.565 8.423 8.091 4 6 10 6 6 HIS 5.897 5.758 5.814 4 6 10 7 7 HIS 4.621 7.058 6.199 4 6 10 8 8 HIS 3.718 4.291 4.072 4 6 10 9 9 LEU 2.606 4.900 3.924 4 4 8 10 10 GLU 2.011 4.682 3.739 4 5 9 11 11 MET 2.312 2.089 2.203 4 4 8 12 12 ALA 2.582 4.378 3.028 4 1 5 13 13 SER 2.814 2.945 2.858 4 2 6 14 14 GLU 2.632 3.663 3.245 4 5 9 15 15 GLU 3.112 4.851 4.169 4 5 9 16 16 GLY 2.860 .000 2.860 4 0 4 17 17 GLN 2.335 2.369 2.354 4 5 9 18 18 VAL 1.769 1.717 1.747 4 3 7 19 19 ILE 1.428 1.822 1.637 4 4 8 20 20 ALA 1.315 1.278 1.307 4 1 5 21 21 CYS .905 .981 .931 4 2 6 22 22 HIS .764 1.169 1.026 4 6 10 23 23 THR .842 1.064 .943 4 3 7 24 24 VAL 1.018 1.080 1.045 4 3 7 25 25 GLU 1.397 2.582 2.138 4 5 9 26 26 THR 1.312 1.481 1.387 4 3 7 27 27 TRP 1.015 .652 .774 4 10 14 28 28 ASN 1.323 1.537 1.434 4 4 8 29 29 GLU 1.592 2.222 1.967 4 5 9 30 30 GLN 1.479 1.732 1.625 4 5 9 31 31 LEU 1.461 1.083 1.286 4 4 8 32 32 GLN 1.936 1.876 1.903 4 5 9 33 33 LYS 2.033 2.515 2.313 4 5 9 34 34 ALA 1.682 1.363 1.624 4 1 5 35 35 ASN 2.010 1.982 1.996 4 4 8 36 36 GLU 2.547 2.529 2.537 4 5 9 37 37 SER 2.281 2.460 2.342 4 2 6 38 38 LYS 1.911 2.280 2.124 4 5 9 39 39 THR 1.471 1.787 1.614 4 3 7 40 40 LEU 1.061 .893 .980 4 4 8 41 41 VAL .638 .700 .665 4 3 7 42 42 VAL .592 .792 .685 4 3 7 43 43 VAL .611 .433 .542 4 3 7 44 44 ASP 1.010 1.545 1.305 4 4 8 45 45 PHE 1.490 1.434 1.455 4 7 11 46 46 THR 1.630 1.950 1.774 4 3 7 47 47 ALA 2.005 2.019 2.008 4 1 5 48 48 SER 2.159 2.803 2.393 4 2 6 49 49 TRP 2.688 2.476 2.538 4 10 14 50 50 CYS 3.036 3.059 3.044 4 2 6 51 51 GLY 3.638 .000 3.638 4 0 4 52 52 PRO 3.387 3.724 3.535 4 3 7 53 53 CYS 2.720 2.829 2.757 4 2 6 54 54 ARG 3.010 5.653 4.861 4 7 11 55 55 PHE 3.185 4.045 3.755 4 7 11 56 56 ILE 2.505 2.337 2.423 4 4 8 57 57 ALA 2.497 2.584 2.514 4 1 5 58 58 PRO 2.970 3.323 3.126 4 3 7 59 59 PHE 2.548 2.828 2.729 4 7 11 60 60 PHE 2.013 1.472 1.689 4 7 11 61 61 ALA 2.668 2.851 2.706 4 1 5 62 62 ASP 2.837 3.528 3.201 4 4 8 63 63 LEU 2.311 1.948 2.138 4 4 8 64 64 ALA 2.633 2.727 2.652 4 1 5 65 65 LYS 2.927 4.702 4.011 4 5 9 66 66 LYS 2.500 2.310 2.396 4 5 9 67 67 LEU 2.549 5.500 4.286 4 4 8 68 68 PRO 4.260 5.951 5.055 4 3 7 69 69 ASN 2.474 1.404 2.011 4 4 8 70 70 VAL 1.858 1.493 1.711 4 3 7 71 71 LEU 1.532 1.944 1.750 4 4 8 72 72 PHE 1.350 1.792 1.645 4 7 11 73 73 LEU .893 .907 .900 4 4 8 74 74 LYS .788 2.191 1.716 4 5 9 75 75 VAL .765 .359 .624 4 3 7 76 76 ASP .711 1.302 1.049 4 4 8 77 77 THR 1.096 1.952 1.523 4 3 7 78 78 ASP 1.254 1.804 1.554 4 4 8 79 79 GLU .705 1.451 1.179 4 5 9 80 80 LEU .781 1.089 .948 4 4 8 81 81 LYS 1.227 1.001 1.107 4 5 9 82 82 SER 1.304 1.554 1.392 4 2 6 83 83 VAL .947 .533 .797 4 3 7 84 84 ALA 1.190 1.134 1.179 4 1 5 85 85 SER 1.722 1.480 1.646 4 2 6 86 86 ASP 1.702 2.137 1.932 4 4 8 87 87 TRP 1.649 .873 1.149 4 10 14 88 88 ALA 2.175 2.428 2.228 4 1 5 89 89 ILE 2.054 1.634 1.856 4 4 8 90 90 GLN 2.441 2.587 2.523 4 5 9 91 91 ALA 2.449 2.866 2.538 4 1 5 92 92 MET 2.511 2.488 2.499 4 4 8 93 93 PRO 2.155 2.316 2.225 4 3 7 94 94 THR 1.609 1.749 1.670 4 3 7 95 95 PHE 1.266 1.599 1.487 4 7 11 96 96 MET .759 .995 .885 4 4 8 97 97 PHE .358 1.242 1.014 4 7 11 98 98 LEU .336 1.183 .869 4 4 8 99 99 LYS .881 1.338 1.157 4 5 9 100 100 GLU 1.215 1.804 1.570 4 5 9 101 101 GLY .997 .000 .997 4 0 4 102 102 LYS .864 2.574 2.003 4 5 9 103 103 ILE .780 .896 .840 4 4 8 104 104 LEU .570 .434 .506 4 4 8 105 105 ASP .611 .893 .765 4 4 8 106 106 LYS .963 2.396 1.898 4 5 9 107 107 VAL 1.247 .909 1.115 4 3 7 108 108 VAL 1.744 2.072 1.891 4 3 7 109 109 GLY 2.038 .000 2.038 4 0 4 110 110 ALA 2.213 2.249 2.220 4 1 5 111 111 LYS 2.017 2.030 2.024 4 5 9 112 112 LYS 2.040 3.416 2.886 4 5 9 113 113 ASP 1.954 2.100 2.028 4 4 8 114 114 GLU 1.526 2.155 1.901 4 5 9 115 115 LEU 1.469 1.764 1.623 4 4 8 116 116 GLN 1.401 1.265 1.327 4 5 9 117 117 SER 1.099 1.491 1.244 4 2 6 118 118 THR .916 .978 .943 4 3 7 119 119 ILE .983 1.450 1.239 4 4 8 120 120 ALA .916 1.019 .938 4 1 5 121 121 LYS .683 1.013 .882 4 5 9 122 122 HIS .793 .593 .680 4 6 10 123 123 LEU .987 1.161 1.077 4 4 8 124 124 ALA 1.260 .693 1.145 3 1 4 ENDMDL Model RMS deviations: 3.1529 3.5907 3.3760 495 482 977 MODEL 5 1 1 MET 17.311 19.543 18.461 4 4 8 2 2 GLY 14.847 .000 14.847 4 0 4 3 3 HIS 12.589 10.827 11.564 4 6 10 4 4 HIS 10.694 12.435 11.770 4 6 10 5 5 HIS 8.982 9.138 9.076 4 6 10 6 6 HIS 7.105 9.052 8.328 4 6 10 7 7 HIS 5.539 4.990 5.216 4 6 10 8 8 HIS 4.331 5.150 4.839 4 6 10 9 9 LEU 2.985 3.920 3.484 4 4 8 10 10 GLU 2.951 5.149 4.313 4 5 9 11 11 MET 3.082 4.463 3.835 4 4 8 12 12 ALA 2.533 3.074 2.650 4 1 5 13 13 SER 2.260 2.951 2.512 4 2 6 14 14 GLU 2.093 1.941 2.010 4 5 9 15 15 GLU 2.321 4.055 3.395 4 5 9 16 16 GLY 2.225 .000 2.225 4 0 4 17 17 GLN 1.936 2.453 2.238 4 5 9 18 18 VAL 1.529 1.470 1.504 4 3 7 19 19 ILE 1.386 1.928 1.679 4 4 8 20 20 ALA 1.324 1.253 1.310 4 1 5 21 21 CYS 1.260 1.503 1.346 4 2 6 22 22 HIS 1.604 2.034 1.874 4 6 10 23 23 THR 1.630 2.146 1.869 4 3 7 24 24 VAL 1.692 1.994 1.827 4 3 7 25 25 GLU 2.024 1.740 1.871 4 5 9 26 26 THR 1.875 2.018 1.938 4 3 7 27 27 TRP 1.458 .905 1.092 4 10 14 28 28 ASN 1.717 1.717 1.717 4 4 8 29 29 GLU 2.021 2.182 2.112 4 5 9 30 30 GLN 1.760 2.236 2.038 4 5 9 31 31 LEU 1.455 1.071 1.278 4 4 8 32 32 GLN 1.757 1.762 1.760 4 5 9 33 33 LYS 1.892 2.221 2.081 4 5 9 34 34 ALA 1.487 1.358 1.462 4 1 5 35 35 ASN 1.423 1.185 1.309 4 4 8 36 36 GLU 1.830 4.069 3.269 4 5 9 37 37 SER 1.830 1.993 1.886 4 2 6 38 38 LYS 1.495 1.704 1.614 4 5 9 39 39 THR 1.368 1.774 1.555 4 3 7 40 40 LEU 1.271 1.493 1.386 4 4 8 41 41 VAL .905 .769 .849 4 3 7 42 42 VAL .817 1.245 1.023 4 3 7 43 43 VAL .544 .247 .442 4 3 7 44 44 ASP .586 1.222 .958 4 4 8 45 45 PHE .748 .935 .872 4 7 11 46 46 THR .502 .896 .698 4 3 7 47 47 ALA .438 .744 .514 4 1 5 48 48 SER .311 1.002 .632 4 2 6 49 49 TRP .859 1.584 1.416 4 10 14 50 50 CYS 1.310 1.590 1.410 4 2 6 51 51 GLY 2.135 .000 2.135 4 0 4 52 52 PRO 2.272 2.708 2.468 4 3 7 53 53 CYS 1.700 1.856 1.754 4 2 6 54 54 ARG 1.789 2.092 1.987 4 7 11 55 55 PHE 2.217 3.299 2.952 4 7 11 56 56 ILE 2.128 2.351 2.243 4 4 8 57 57 ALA 1.816 1.567 1.769 4 1 5 58 58 PRO 2.187 2.113 2.156 4 3 7 59 59 PHE 2.462 3.051 2.851 4 7 11 60 60 PHE 2.253 1.460 1.789 4 7 11 61 61 ALA 2.298 2.160 2.271 4 1 5 62 62 ASP 2.571 2.885 2.733 4 4 8 63 63 LEU 2.579 2.650 2.615 4 4 8 64 64 ALA 2.525 2.147 2.454 4 1 5 65 65 LYS 2.833 3.807 3.408 4 5 9 66 66 LYS 2.960 3.971 3.557 4 5 9 67 67 LEU 2.603 2.865 2.737 4 4 8 68 68 PRO 2.272 2.080 2.192 4 3 7 69 69 ASN 1.986 3.122 2.617 4 4 8 70 70 VAL 1.793 1.736 1.768 4 3 7 71 71 LEU 1.271 1.722 1.514 4 4 8 72 72 PHE 1.192 1.847 1.639 4 7 11 73 73 LEU .745 1.110 .945 4 4 8 74 74 LYS .724 1.694 1.352 4 5 9 75 75 VAL .403 .596 .495 4 3 7 76 76 ASP .386 .847 .658 4 4 8 77 77 THR .405 .714 .559 4 3 7 78 78 ASP .657 .805 .734 4 4 8 79 79 GLU .841 1.590 1.311 4 5 9 80 80 LEU .762 1.693 1.313 4 4 8 81 81 LYS 1.236 4.283 3.297 4 5 9 82 82 SER 1.564 1.668 1.599 4 2 6 83 83 VAL 1.511 1.591 1.546 4 3 7 84 84 ALA 1.464 1.402 1.452 4 1 5 85 85 SER 1.551 2.090 1.749 4 2 6 86 86 ASP 1.366 1.452 1.409 4 4 8 87 87 TRP 1.307 .990 1.090 4 10 14 88 88 ALA 1.657 1.389 1.607 4 1 5 89 89 ILE 1.820 1.508 1.671 4 4 8 90 90 GLN 2.075 2.500 2.321 4 5 9 91 91 ALA 1.985 2.206 2.031 4 1 5 92 92 MET 1.783 1.517 1.655 4 4 8 93 93 PRO 1.660 1.653 1.657 4 3 7 94 94 THR 1.319 2.432 1.878 4 3 7 95 95 PHE 1.515 2.157 1.948 4 7 11 96 96 MET 1.088 1.147 1.118 4 4 8 97 97 PHE 1.127 1.729 1.538 4 7 11 98 98 LEU .899 1.290 1.112 4 4 8 99 99 LYS .800 1.698 1.373 4 5 9 100 100 GLU .742 1.274 1.071 4 5 9 101 101 GLY .311 .000 .311 4 0 4 102 102 LYS .501 .905 .753 4 5 9 103 103 ILE .999 1.149 1.077 4 4 8 104 104 LEU 1.536 1.429 1.483 4 4 8 105 105 ASP 1.637 2.069 1.866 4 4 8 106 106 LYS 2.017 2.012 2.014 4 5 9 107 107 VAL 2.133 2.657 2.372 4 3 7 108 108 VAL 2.545 2.601 2.569 4 3 7 109 109 GLY 2.529 .000 2.529 4 0 4 110 110 ALA 2.912 2.656 2.863 4 1 5 111 111 LYS 3.287 3.880 3.628 4 5 9 112 112 LYS 3.735 3.911 3.834 4 5 9 113 113 ASP 4.094 4.689 4.401 4 4 8 114 114 GLU 3.398 2.751 3.055 4 5 9 115 115 LEU 3.116 2.929 3.024 4 4 8 116 116 GLN 3.460 3.512 3.489 4 5 9 117 117 SER 3.201 3.521 3.311 4 2 6 118 118 THR 2.657 2.446 2.569 4 3 7 119 119 ILE 2.865 3.134 3.002 4 4 8 120 120 ALA 3.082 3.443 3.158 4 1 5 121 121 LYS 2.606 2.915 2.782 4 5 9 122 122 HIS 2.427 1.863 2.107 4 6 10 123 123 LEU 2.910 3.165 3.040 4 4 8 124 124 ALA 2.713 4.401 3.219 3 1 4 ENDMDL Model RMS deviations: 3.3931 3.7972 3.5982 495 482 977 MODEL 6 1 1 MET 11.063 10.977 11.020 4 4 8 2 2 GLY 10.788 .000 10.788 4 0 4 3 3 HIS 10.936 11.770 11.444 4 6 10 4 4 HIS 8.917 9.950 9.550 4 6 10 5 5 HIS 8.629 9.152 8.946 4 6 10 6 6 HIS 6.166 8.697 7.784 4 6 10 7 7 HIS 5.499 7.464 6.747 4 6 10 8 8 HIS 4.519 6.399 5.722 4 6 10 9 9 LEU 4.056 7.516 6.039 4 4 8 10 10 GLU 2.598 2.603 2.601 4 5 9 11 11 MET 2.318 6.276 4.731 4 4 8 12 12 ALA 1.957 1.520 1.877 4 1 5 13 13 SER 2.999 3.864 3.313 4 2 6 14 14 GLU 3.385 4.170 3.841 4 5 9 15 15 GLU 3.002 4.484 3.895 4 5 9 16 16 GLY 2.641 .000 2.641 4 0 4 17 17 GLN 2.314 3.220 2.853 4 5 9 18 18 VAL 1.989 2.413 2.181 4 3 7 19 19 ILE 1.917 2.120 2.021 4 4 8 20 20 ALA 2.147 1.992 2.116 4 1 5 21 21 CYS 2.181 2.045 2.137 4 2 6 22 22 HIS 2.604 2.640 2.626 4 6 10 23 23 THR 2.460 2.913 2.664 4 3 7 24 24 VAL 2.265 2.324 2.290 4 3 7 25 25 GLU 2.329 2.554 2.457 4 5 9 26 26 THR 2.222 2.620 2.401 4 3 7 27 27 TRP 1.860 1.412 1.553 4 10 14 28 28 ASN 1.772 1.694 1.733 4 4 8 29 29 GLU 2.101 2.773 2.497 4 5 9 30 30 GLN 1.921 1.908 1.914 4 5 9 31 31 LEU 1.510 1.122 1.330 4 4 8 32 32 GLN 1.686 2.250 2.019 4 5 9 33 33 LYS 2.016 3.417 2.880 4 5 9 34 34 ALA 1.725 1.633 1.707 4 1 5 35 35 ASN 1.500 1.022 1.284 4 4 8 36 36 GLU 1.982 2.457 2.258 4 5 9 37 37 SER 2.122 2.398 2.218 4 2 6 38 38 LYS 1.834 1.978 1.915 4 5 9 39 39 THR 1.714 2.070 1.875 4 3 7 40 40 LEU 1.542 1.637 1.590 4 4 8 41 41 VAL 1.054 .992 1.028 4 3 7 42 42 VAL .792 1.698 1.263 4 3 7 43 43 VAL .256 .334 .292 4 3 7 44 44 ASP .375 .873 .672 4 4 8 45 45 PHE .692 1.308 1.124 4 7 11 46 46 THR 1.071 .832 .976 4 3 7 47 47 ALA 1.117 1.428 1.186 4 1 5 48 48 SER .889 .917 .898 4 2 6 49 49 TRP .983 1.301 1.219 4 10 14 50 50 CYS .925 1.444 1.125 4 2 6 51 51 GLY .775 .000 .775 4 0 4 52 52 PRO .621 .858 .732 4 3 7 53 53 CYS .695 1.382 .979 4 2 6 54 54 ARG .733 1.704 1.429 4 7 11 55 55 PHE .494 .880 .762 4 7 11 56 56 ILE .691 .435 .578 4 4 8 57 57 ALA 1.270 1.313 1.278 4 1 5 58 58 PRO 1.730 1.578 1.667 4 3 7 59 59 PHE 1.558 1.934 1.806 4 7 11 60 60 PHE 1.485 1.969 1.808 4 7 11 61 61 ALA 1.925 2.008 1.942 4 1 5 62 62 ASP 2.317 2.739 2.537 4 4 8 63 63 LEU 2.106 1.733 1.929 4 4 8 64 64 ALA 2.187 2.144 2.178 4 1 5 65 65 LYS 2.690 3.430 3.123 4 5 9 66 66 LYS 2.616 2.460 2.531 4 5 9 67 67 LEU 2.534 1.903 2.241 4 4 8 68 68 PRO 2.952 2.950 2.951 4 3 7 69 69 ASN 2.178 3.215 2.746 4 4 8 70 70 VAL 2.321 2.148 2.248 4 3 7 71 71 LEU 1.742 2.228 2.000 4 4 8 72 72 PHE 1.530 1.717 1.651 4 7 11 73 73 LEU 1.052 1.471 1.279 4 4 8 74 74 LYS 1.229 2.693 2.168 4 5 9 75 75 VAL 1.173 1.260 1.211 4 3 7 76 76 ASP 1.910 2.187 2.053 4 4 8 77 77 THR 2.363 2.391 2.375 4 3 7 78 78 ASP 3.045 2.861 2.954 4 4 8 79 79 GLU 3.075 3.340 3.225 4 5 9 80 80 LEU 2.625 2.401 2.515 4 4 8 81 81 LYS 2.772 4.146 3.600 4 5 9 82 82 SER 2.804 3.397 3.015 4 2 6 83 83 VAL 2.252 2.290 2.269 4 3 7 84 84 ALA 2.110 2.035 2.095 4 1 5 85 85 SER 2.578 3.091 2.759 4 2 6 86 86 ASP 2.426 2.793 2.616 4 4 8 87 87 TRP 1.775 .842 1.186 4 10 14 88 88 ALA 2.157 2.411 2.211 4 1 5 89 89 ILE 2.302 1.365 1.893 4 4 8 90 90 GLN 2.712 3.882 3.412 4 5 9 91 91 ALA 1.857 2.104 1.909 4 1 5 92 92 MET 1.402 1.844 1.638 4 4 8 93 93 PRO .841 .664 .770 4 3 7 94 94 THR .573 1.753 1.226 4 3 7 95 95 PHE .646 1.105 .964 4 7 11 96 96 MET .605 1.138 .911 4 4 8 97 97 PHE 1.047 1.896 1.639 4 7 11 98 98 LEU 1.165 1.328 1.249 4 4 8 99 99 LYS 1.354 2.205 1.875 4 5 9 100 100 GLU 1.185 2.000 1.687 4 5 9 101 101 GLY .608 .000 .608 4 0 4 102 102 LYS .923 1.968 1.591 4 5 9 103 103 ILE 1.308 1.189 1.250 4 4 8 104 104 LEU 1.847 1.989 1.919 4 4 8 105 105 ASP 1.586 2.204 1.920 4 4 8 106 106 LYS 1.577 1.728 1.663 4 5 9 107 107 VAL 1.295 1.505 1.389 4 3 7 108 108 VAL 1.505 1.835 1.655 4 3 7 109 109 GLY 1.297 .000 1.297 4 0 4 110 110 ALA 1.506 1.610 1.527 4 1 5 111 111 LYS 1.541 2.538 2.153 4 5 9 112 112 LYS 1.642 1.952 1.821 4 5 9 113 113 ASP 2.096 2.544 2.330 4 4 8 114 114 GLU 2.049 2.516 2.320 4 5 9 115 115 LEU 1.901 1.427 1.681 4 4 8 116 116 GLN 2.346 2.589 2.484 4 5 9 117 117 SER 2.509 2.724 2.583 4 2 6 118 118 THR 2.275 1.823 2.094 4 3 7 119 119 ILE 2.634 2.269 2.458 4 4 8 120 120 ALA 3.138 3.202 3.151 4 1 5 121 121 LYS 3.065 2.889 2.969 4 5 9 122 122 HIS 3.190 2.585 2.842 4 6 10 123 123 LEU 3.618 3.793 3.707 4 4 8 124 124 ALA 4.022 3.836 3.976 3 1 4 ENDMDL Model RMS deviations: 2.9461 3.5447 3.2552 495 482 977 MODEL 7 1 1 MET 6.246 6.079 6.163 4 4 8 2 2 GLY 5.651 .000 5.651 4 0 4 3 3 HIS 4.178 6.507 5.691 4 6 10 4 4 HIS 3.839 4.688 4.368 4 6 10 5 5 HIS 4.287 7.489 6.403 4 6 10 6 6 HIS 5.692 9.012 7.854 4 6 10 7 7 HIS 5.054 8.207 7.116 4 6 10 8 8 HIS 3.977 5.340 4.841 4 6 10 9 9 LEU 2.413 5.017 3.937 4 4 8 10 10 GLU 2.424 6.212 4.904 4 5 9 11 11 MET 1.992 4.904 3.743 4 4 8 12 12 ALA 1.466 2.331 1.675 4 1 5 13 13 SER .887 1.793 1.263 4 2 6 14 14 GLU 1.197 2.517 2.039 4 5 9 15 15 GLU .876 2.581 2.010 4 5 9 16 16 GLY .613 .000 .613 4 0 4 17 17 GLN .470 1.403 1.091 4 5 9 18 18 VAL .565 .954 .757 4 3 7 19 19 ILE .691 1.243 1.005 4 4 8 20 20 ALA .635 .612 .630 4 1 5 21 21 CYS .468 .898 .644 4 2 6 22 22 HIS .361 .707 .593 4 6 10 23 23 THR .220 .225 .222 4 3 7 24 24 VAL .763 1.063 .904 4 3 7 25 25 GLU 1.047 2.528 2.009 4 5 9 26 26 THR .784 1.069 .917 4 3 7 27 27 TRP .445 .355 .383 4 10 14 28 28 ASN .727 1.156 .966 4 4 8 29 29 GLU .901 1.074 1.001 4 5 9 30 30 GLN .594 .817 .726 4 5 9 31 31 LEU .388 .599 .505 4 4 8 32 32 GLN .936 1.107 1.034 4 5 9 33 33 LYS .987 1.897 1.559 4 5 9 34 34 ALA .452 .362 .435 4 1 5 35 35 ASN .571 1.015 .823 4 4 8 36 36 GLU 1.029 1.363 1.226 4 5 9 37 37 SER .914 1.070 .969 4 2 6 38 38 LYS .574 .971 .819 4 5 9 39 39 THR .446 .685 .561 4 3 7 40 40 LEU .437 .929 .726 4 4 8 41 41 VAL .477 .535 .503 4 3 7 42 42 VAL .492 1.297 .927 4 3 7 43 43 VAL .319 .342 .329 4 3 7 44 44 ASP .284 .848 .632 4 4 8 45 45 PHE .222 1.000 .809 4 7 11 46 46 THR .319 .363 .339 4 3 7 47 47 ALA .611 .623 .613 4 1 5 48 48 SER 1.185 1.659 1.362 4 2 6 49 49 TRP 1.238 1.217 1.223 4 10 14 50 50 CYS .831 .459 .729 4 2 6 51 51 GLY .606 .000 .606 4 0 4 52 52 PRO .337 .472 .401 4 3 7 53 53 CYS .194 .447 .303 4 2 6 54 54 ARG .275 1.453 1.171 4 7 11 55 55 PHE .242 .719 .592 4 7 11 56 56 ILE .188 .162 .176 4 4 8 57 57 ALA .297 .262 .290 4 1 5 58 58 PRO .397 .411 .403 4 3 7 59 59 PHE .275 .850 .698 4 7 11 60 60 PHE .448 .669 .598 4 7 11 61 61 ALA .554 .694 .585 4 1 5 62 62 ASP .381 1.059 .796 4 4 8 63 63 LEU .261 .297 .280 4 4 8 64 64 ALA .378 .655 .447 4 1 5 65 65 LYS .308 1.057 .814 4 5 9 66 66 LYS .461 1.597 1.230 4 5 9 67 67 LEU .471 1.282 .966 4 4 8 68 68 PRO .905 1.041 .965 4 3 7 69 69 ASN .358 .702 .557 4 4 8 70 70 VAL .477 .475 .476 4 3 7 71 71 LEU .589 1.421 1.088 4 4 8 72 72 PHE .562 .819 .736 4 7 11 73 73 LEU .390 .426 .408 4 4 8 74 74 LYS .437 1.534 1.180 4 5 9 75 75 VAL .327 .318 .323 4 3 7 76 76 ASP .325 .877 .661 4 4 8 77 77 THR .678 1.202 .939 4 3 7 78 78 ASP .540 .842 .708 4 4 8 79 79 GLU .324 .936 .730 4 5 9 80 80 LEU .466 1.315 .986 4 4 8 81 81 LYS .461 3.053 2.296 4 5 9 82 82 SER .595 .953 .734 4 2 6 83 83 VAL .471 .922 .701 4 3 7 84 84 ALA .231 .172 .220 4 1 5 85 85 SER .380 .822 .567 4 2 6 86 86 ASP .508 1.009 .799 4 4 8 87 87 TRP .253 .962 .824 4 10 14 88 88 ALA .301 .264 .294 4 1 5 89 89 ILE .440 .384 .413 4 4 8 90 90 GLN .463 3.364 2.527 4 5 9 91 91 ALA .198 .325 .229 4 1 5 92 92 MET .207 .579 .435 4 4 8 93 93 PRO .198 .328 .262 4 3 7 94 94 THR .151 .484 .337 4 3 7 95 95 PHE .225 1.134 .914 4 7 11 96 96 MET .322 .836 .633 4 4 8 97 97 PHE .444 1.197 .991 4 7 11 98 98 LEU .497 .858 .701 4 4 8 99 99 LYS .599 1.051 .879 4 5 9 100 100 GLU .591 .837 .738 4 5 9 101 101 GLY .600 .000 .600 4 0 4 102 102 LYS .670 1.218 1.012 4 5 9 103 103 ILE .707 .725 .716 4 4 8 104 104 LEU .681 .600 .642 4 4 8 105 105 ASP .607 .959 .802 4 4 8 106 106 LYS .465 1.511 1.168 4 5 9 107 107 VAL .524 .931 .727 4 3 7 108 108 VAL .214 .446 .334 4 3 7 109 109 GLY .544 .000 .544 4 0 4 110 110 ALA .469 .644 .509 4 1 5 111 111 LYS .375 1.132 .880 4 5 9 112 112 LYS .359 1.079 .839 4 5 9 113 113 ASP .160 1.082 .774 4 4 8 114 114 GLU .361 1.355 1.038 4 5 9 115 115 LEU .394 .337 .367 4 4 8 116 116 GLN .549 .963 .805 4 5 9 117 117 SER .582 .778 .654 4 2 6 118 118 THR .566 .539 .554 4 3 7 119 119 ILE .612 .505 .561 4 4 8 120 120 ALA .777 .781 .778 4 1 5 121 121 LYS .838 .829 .833 4 5 9 122 122 HIS .870 .782 .819 4 6 10 123 123 LEU 1.007 1.045 1.026 4 4 8 124 124 ALA .815 1.525 1.039 3 1 4 ENDMDL Model RMS deviations: 1.4219 2.4596 2.0023 495 482 977 MODEL 8 1 1 MET 13.083 15.636 14.416 4 4 8 2 2 GLY 10.181 .000 10.181 4 0 4 3 3 HIS 6.423 6.680 6.578 4 6 10 4 4 HIS 4.329 6.599 5.799 4 6 10 5 5 HIS 2.436 4.858 4.067 4 6 10 6 6 HIS 3.361 5.153 4.522 4 6 10 7 7 HIS 4.058 6.713 5.798 4 6 10 8 8 HIS 3.683 1.863 2.740 4 6 10 9 9 LEU 3.250 5.154 4.308 4 4 8 10 10 GLU 2.586 2.905 2.768 4 5 9 11 11 MET 1.399 4.067 3.041 4 4 8 12 12 ALA 1.566 2.287 1.734 4 1 5 13 13 SER 1.756 5.060 3.255 4 2 6 14 14 GLU 1.683 3.407 2.776 4 5 9 15 15 GLU .960 2.040 1.649 4 5 9 16 16 GLY .769 .000 .769 4 0 4 17 17 GLN .912 1.481 1.260 4 5 9 18 18 VAL 1.023 .868 .960 4 3 7 19 19 ILE .985 1.393 1.207 4 4 8 20 20 ALA 1.310 1.424 1.334 4 1 5 21 21 CYS .636 1.496 1.008 4 2 6 22 22 HIS .699 .664 .678 4 6 10 23 23 THR .610 .745 .671 4 3 7 24 24 VAL .302 .350 .323 4 3 7 25 25 GLU .559 1.070 .881 4 5 9 26 26 THR .684 .869 .769 4 3 7 27 27 TRP .443 .377 .397 4 10 14 28 28 ASN .592 1.068 .864 4 4 8 29 29 GLU .899 .900 .899 4 5 9 30 30 GLN .910 1.043 .986 4 5 9 31 31 LEU .828 .465 .672 4 4 8 32 32 GLN 1.197 1.474 1.358 4 5 9 33 33 LYS 1.322 3.041 2.432 4 5 9 34 34 ALA 1.059 .873 1.024 4 1 5 35 35 ASN 1.182 1.144 1.163 4 4 8 36 36 GLU 1.568 2.194 1.941 4 5 9 37 37 SER 1.453 1.677 1.532 4 2 6 38 38 LYS 1.219 1.848 1.599 4 5 9 39 39 THR 1.036 1.258 1.137 4 3 7 40 40 LEU .831 1.258 1.066 4 4 8 41 41 VAL .738 1.162 .944 4 3 7 42 42 VAL .537 .708 .616 4 3 7 43 43 VAL .358 .349 .354 4 3 7 44 44 ASP .449 .983 .764 4 4 8 45 45 PHE .567 .891 .789 4 7 11 46 46 THR .780 .927 .846 4 3 7 47 47 ALA 1.199 1.158 1.191 4 1 5 48 48 SER 1.862 2.557 2.119 4 2 6 49 49 TRP 2.007 2.280 2.205 4 10 14 50 50 CYS 1.407 .882 1.256 4 2 6 51 51 GLY 1.007 .000 1.007 4 0 4 52 52 PRO .677 1.080 .873 4 3 7 53 53 CYS .465 .768 .584 4 2 6 54 54 ARG .513 3.415 2.741 4 7 11 55 55 PHE .485 .867 .751 4 7 11 56 56 ILE .287 .173 .237 4 4 8 57 57 ALA .558 .603 .567 4 1 5 58 58 PRO .643 .682 .660 4 3 7 59 59 PHE .459 1.067 .895 4 7 11 60 60 PHE .472 .724 .644 4 7 11 61 61 ALA .595 .694 .616 4 1 5 62 62 ASP .498 1.088 .846 4 4 8 63 63 LEU .439 .675 .569 4 4 8 64 64 ALA .363 .442 .380 4 1 5 65 65 LYS .502 1.177 .939 4 5 9 66 66 LYS .832 1.660 1.356 4 5 9 67 67 LEU 1.530 5.111 3.773 4 4 8 68 68 PRO 3.831 5.466 4.603 4 3 7 69 69 ASN 1.869 1.813 1.841 4 4 8 70 70 VAL 1.035 1.181 1.100 4 3 7 71 71 LEU .761 .994 .885 4 4 8 72 72 PHE .627 1.288 1.095 4 7 11 73 73 LEU .467 .682 .584 4 4 8 74 74 LYS .550 1.464 1.151 4 5 9 75 75 VAL .345 .264 .313 4 3 7 76 76 ASP .465 .921 .730 4 4 8 77 77 THR .578 1.021 .798 4 3 7 78 78 ASP .636 1.165 .939 4 4 8 79 79 GLU .458 1.363 1.061 4 5 9 80 80 LEU .425 1.357 1.005 4 4 8 81 81 LYS .617 1.482 1.179 4 5 9 82 82 SER .578 .487 .549 4 2 6 83 83 VAL .744 .884 .807 4 3 7 84 84 ALA .824 .839 .827 4 1 5 85 85 SER .904 .951 .920 4 2 6 86 86 ASP .954 .940 .947 4 4 8 87 87 TRP .876 .721 .769 4 10 14 88 88 ALA .833 1.264 .936 4 1 5 89 89 ILE 1.000 1.045 1.023 4 4 8 90 90 GLN 1.427 2.771 2.274 4 5 9 91 91 ALA 1.120 1.381 1.177 4 1 5 92 92 MET 1.180 .710 .974 4 4 8 93 93 PRO .991 1.324 1.146 4 3 7 94 94 THR .466 .508 .485 4 3 7 95 95 PHE .257 1.339 1.080 4 7 11 96 96 MET .334 1.056 .783 4 4 8 97 97 PHE .679 1.085 .958 4 7 11 98 98 LEU .823 1.450 1.179 4 4 8 99 99 LYS 1.144 1.842 1.571 4 5 9 100 100 GLU 1.077 1.446 1.295 4 5 9 101 101 GLY .981 .000 .981 4 0 4 102 102 LYS 1.144 1.643 1.443 4 5 9 103 103 ILE 1.199 1.186 1.192 4 4 8 104 104 LEU 1.152 1.385 1.274 4 4 8 105 105 ASP .757 1.192 .998 4 4 8 106 106 LYS .572 1.061 .878 4 5 9 107 107 VAL .441 .515 .474 4 3 7 108 108 VAL .477 .700 .583 4 3 7 109 109 GLY .454 .000 .454 4 0 4 110 110 ALA .164 .213 .175 4 1 5 111 111 LYS .376 1.210 .936 4 5 9 112 112 LYS .568 .911 .778 4 5 9 113 113 ASP .724 1.200 .991 4 4 8 114 114 GLU .666 1.132 .953 4 5 9 115 115 LEU .733 .837 .787 4 4 8 116 116 GLN .643 .924 .811 4 5 9 117 117 SER .519 .294 .456 4 2 6 118 118 THR .706 .657 .686 4 3 7 119 119 ILE .896 1.649 1.327 4 4 8 120 120 ALA .767 .622 .741 4 1 5 121 121 LYS .848 .844 .845 4 5 9 122 122 HIS 1.045 1.347 1.235 4 6 10 123 123 LEU .816 1.188 1.019 4 4 8 124 124 ALA 1.230 1.943 1.442 3 1 4 ENDMDL Model RMS deviations: 2.0254 2.6410 2.3493 495 482 977 MODEL 9 1 1 MET 31.779 35.094 33.477 4 4 8 2 2 GLY 27.702 .000 27.702 4 0 4 3 3 HIS 23.502 22.695 23.021 4 6 10 4 4 HIS 19.066 21.875 20.797 4 6 10 5 5 HIS 14.799 15.607 15.289 4 6 10 6 6 HIS 10.039 11.095 10.685 4 6 10 7 7 HIS 7.805 5.810 6.680 4 6 10 8 8 HIS 5.162 8.961 7.671 4 6 10 9 9 LEU 4.258 3.097 3.723 4 4 8 10 10 GLU 4.101 5.610 4.996 4 5 9 11 11 MET 5.293 8.652 7.172 4 4 8 12 12 ALA 5.707 5.615 5.689 4 1 5 13 13 SER 7.257 8.161 7.570 4 2 6 14 14 GLU 6.742 7.940 7.432 4 5 9 15 15 GLU 5.872 5.950 5.915 4 5 9 16 16 GLY 5.456 .000 5.456 4 0 4 17 17 GLN 4.474 5.295 4.947 4 5 9 18 18 VAL 3.624 3.098 3.408 4 3 7 19 19 ILE 3.089 3.919 3.529 4 4 8 20 20 ALA 2.847 2.692 2.816 4 1 5 21 21 CYS 2.111 2.602 2.287 4 2 6 22 22 HIS 2.001 2.957 2.617 4 6 10 23 23 THR 2.337 2.927 2.606 4 3 7 24 24 VAL 2.989 2.995 2.992 4 3 7 25 25 GLU 3.998 5.699 5.015 4 5 9 26 26 THR 3.784 4.012 3.883 4 3 7 27 27 TRP 3.039 1.799 2.225 4 10 14 28 28 ASN 3.907 4.217 4.065 4 4 8 29 29 GLU 4.746 6.668 5.892 4 5 9 30 30 GLN 4.164 4.287 4.233 4 5 9 31 31 LEU 3.702 2.698 3.239 4 4 8 32 32 GLN 4.805 6.429 5.764 4 5 9 33 33 LYS 5.000 6.060 5.614 4 5 9 34 34 ALA 4.013 3.427 3.903 4 1 5 35 35 ASN 4.339 4.105 4.224 4 4 8 36 36 GLU 5.459 6.174 5.867 4 5 9 37 37 SER 5.015 5.520 5.189 4 2 6 38 38 LYS 4.045 4.864 4.518 4 5 9 39 39 THR 3.298 4.167 3.696 4 3 7 40 40 LEU 2.541 2.872 2.711 4 4 8 41 41 VAL 1.592 1.937 1.748 4 3 7 42 42 VAL 1.314 1.887 1.585 4 3 7 43 43 VAL 1.113 .604 .930 4 3 7 44 44 ASP 1.835 3.115 2.556 4 4 8 45 45 PHE 2.543 1.850 2.128 4 7 11 46 46 THR 2.866 3.386 3.100 4 3 7 47 47 ALA 3.942 3.868 3.928 4 1 5 48 48 SER 5.020 5.351 5.132 4 2 6 49 49 TRP 5.473 4.668 4.912 4 10 14 50 50 CYS 5.358 4.220 5.007 4 2 6 51 51 GLY 5.676 .000 5.676 4 0 4 52 52 PRO 4.908 5.456 5.150 4 3 7 53 53 CYS 3.882 3.677 3.815 4 2 6 54 54 ARG 4.337 6.031 5.476 4 7 11 55 55 PHE 4.634 5.552 5.237 4 7 11 56 56 ILE 3.896 3.784 3.840 4 4 8 57 57 ALA 3.731 3.713 3.728 4 1 5 58 58 PRO 4.435 4.827 4.607 4 3 7 59 59 PHE 4.214 4.603 4.466 4 7 11 60 60 PHE 3.330 2.881 3.052 4 7 11 61 61 ALA 3.833 3.760 3.818 4 1 5 62 62 ASP 4.620 5.525 5.093 4 4 8 63 63 LEU 4.057 3.806 3.934 4 4 8 64 64 ALA 3.985 3.377 3.871 4 1 5 65 65 LYS 5.032 6.344 5.798 4 5 9 66 66 LYS 4.736 5.607 5.238 4 5 9 67 67 LEU 3.935 3.267 3.616 4 4 8 68 68 PRO 4.363 5.018 4.655 4 3 7 69 69 ASN 3.869 3.978 3.924 4 4 8 70 70 VAL 3.276 2.830 3.093 4 3 7 71 71 LEU 2.855 3.458 3.171 4 4 8 72 72 PHE 2.617 3.266 3.046 4 7 11 73 73 LEU 1.936 2.362 2.160 4 4 8 74 74 LYS 1.798 2.781 2.395 4 5 9 75 75 VAL 1.041 .675 .903 4 3 7 76 76 ASP 1.064 2.000 1.602 4 4 8 77 77 THR 1.749 2.636 2.174 4 3 7 78 78 ASP 1.614 2.776 2.271 4 4 8 79 79 GLU .967 1.274 1.148 4 5 9 80 80 LEU 1.676 2.147 1.926 4 4 8 81 81 LYS 2.683 4.207 3.610 4 5 9 82 82 SER 3.388 4.068 3.629 4 2 6 83 83 VAL 2.709 2.308 2.545 4 3 7 84 84 ALA 2.759 2.310 2.675 4 1 5 85 85 SER 4.232 4.750 4.411 4 2 6 86 86 ASP 4.275 5.159 4.738 4 4 8 87 87 TRP 3.786 2.637 3.011 4 10 14 88 88 ALA 4.432 4.876 4.525 4 1 5 89 89 ILE 4.086 3.079 3.618 4 4 8 90 90 GLN 4.895 4.766 4.824 4 5 9 91 91 ALA 4.644 5.642 4.860 4 1 5 92 92 MET 4.670 3.879 4.293 4 4 8 93 93 PRO 3.991 4.523 4.227 4 3 7 94 94 THR 2.651 3.358 2.975 4 3 7 95 95 PHE 2.176 3.573 3.138 4 7 11 96 96 MET 1.032 1.403 1.232 4 4 8 97 97 PHE .510 2.273 1.839 4 7 11 98 98 LEU 1.029 1.397 1.227 4 4 8 99 99 LYS 2.058 3.165 2.729 4 5 9 100 100 GLU 2.722 3.517 3.188 4 5 9 101 101 GLY 2.254 .000 2.254 4 0 4 102 102 LYS 1.924 3.547 2.938 4 5 9 103 103 ILE 1.487 1.709 1.602 4 4 8 104 104 LEU .624 1.189 .949 4 4 8 105 105 ASP .587 1.088 .874 4 4 8 106 106 LYS 1.495 1.557 1.530 4 5 9 107 107 VAL 2.238 2.064 2.165 4 3 7 108 108 VAL 3.369 3.789 3.555 4 3 7 109 109 GLY 3.916 .000 3.916 4 0 4 110 110 ALA 4.947 4.978 4.953 4 1 5 111 111 LYS 4.772 7.159 6.212 4 5 9 112 112 LYS 5.222 5.790 5.545 4 5 9 113 113 ASP 4.618 5.284 4.962 4 4 8 114 114 GLU 3.737 3.401 3.554 4 5 9 115 115 LEU 3.608 3.956 3.786 4 4 8 116 116 GLN 3.729 5.233 4.625 4 5 9 117 117 SER 2.984 3.179 3.050 4 2 6 118 118 THR 2.602 2.509 2.562 4 3 7 119 119 ILE 3.061 3.919 3.516 4 4 8 120 120 ALA 2.748 3.097 2.821 4 1 5 121 121 LYS 1.920 1.522 1.710 4 5 9 122 122 HIS 2.321 2.019 2.145 4 6 10 123 123 LEU 2.745 3.901 3.373 4 4 8 124 124 ALA 3.068 1.057 2.709 3 1 4 ENDMDL Model RMS deviations: 6.1644 6.6710 6.4193 495 482 977 MODEL 10 1 1 MET 24.690 24.789 24.739 4 4 8 2 2 GLY 24.587 .000 24.587 4 0 4 3 3 HIS 22.308 20.430 21.201 4 6 10 4 4 HIS 23.883 25.907 25.117 4 6 10 5 5 HIS 20.866 20.734 20.787 4 6 10 6 6 HIS 18.467 19.577 19.141 4 6 10 7 7 HIS 13.251 14.649 14.106 4 6 10 8 8 HIS 8.258 8.259 8.258 4 6 10 9 9 LEU 4.000 3.349 3.689 4 4 8 10 10 GLU 1.636 3.769 3.014 4 5 9 11 11 MET 4.292 5.052 4.688 4 4 8 12 12 ALA 4.503 5.082 4.625 4 1 5 13 13 SER 4.632 5.661 4.999 4 2 6 14 14 GLU 4.397 5.326 4.934 4 5 9 15 15 GLU 3.857 4.172 4.035 4 5 9 16 16 GLY 3.789 .000 3.789 4 0 4 17 17 GLN 3.462 4.185 3.880 4 5 9 18 18 VAL 2.963 2.727 2.864 4 3 7 19 19 ILE 2.326 2.685 2.512 4 4 8 20 20 ALA 2.222 2.409 2.260 4 1 5 21 21 CYS 1.259 1.222 1.247 4 2 6 22 22 HIS .793 1.165 1.032 4 6 10 23 23 THR .542 .646 .589 4 3 7 24 24 VAL .285 1.486 .996 4 3 7 25 25 GLU .457 1.000 .806 4 5 9 26 26 THR .645 .832 .731 4 3 7 27 27 TRP .508 .424 .450 4 10 14 28 28 ASN .852 .937 .895 4 4 8 29 29 GLU 1.114 .836 .970 4 5 9 30 30 GLN 1.432 1.850 1.677 4 5 9 31 31 LEU 1.571 1.120 1.365 4 4 8 32 32 GLN 2.072 2.907 2.570 4 5 9 33 33 LYS 2.419 4.619 3.802 4 5 9 34 34 ALA 2.520 2.115 2.444 4 1 5 35 35 ASN 2.865 2.729 2.798 4 4 8 36 36 GLU 3.355 4.884 4.272 4 5 9 37 37 SER 3.594 3.561 3.583 4 2 6 38 38 LYS 3.366 4.229 3.869 4 5 9 39 39 THR 2.646 3.042 2.822 4 3 7 40 40 LEU 2.081 2.208 2.145 4 4 8 41 41 VAL .908 .594 .789 4 3 7 42 42 VAL .971 1.322 1.135 4 3 7 43 43 VAL 1.102 .906 1.023 4 3 7 44 44 ASP 1.751 2.198 1.987 4 4 8 45 45 PHE 2.268 1.941 2.066 4 7 11 46 46 THR 3.119 3.204 3.156 4 3 7 47 47 ALA 4.100 4.100 4.100 4 1 5 48 48 SER 4.960 5.135 5.019 4 2 6 49 49 TRP 5.152 4.771 4.883 4 10 14 50 50 CYS 4.815 3.856 4.518 4 2 6 51 51 GLY 4.795 .000 4.795 4 0 4 52 52 PRO 4.334 4.368 4.348 4 3 7 53 53 CYS 3.814 3.421 3.688 4 2 6 54 54 ARG 4.104 4.820 4.573 4 7 11 55 55 PHE 4.304 4.960 4.732 4 7 11 56 56 ILE 3.602 3.368 3.487 4 4 8 57 57 ALA 3.584 3.631 3.594 4 1 5 58 58 PRO 4.056 4.377 4.197 4 3 7 59 59 PHE 3.792 4.154 4.026 4 7 11 60 60 PHE 3.255 2.611 2.862 4 7 11 61 61 ALA 3.759 3.971 3.802 4 1 5 62 62 ASP 4.006 4.637 4.333 4 4 8 63 63 LEU 3.430 2.840 3.149 4 4 8 64 64 ALA 3.654 3.598 3.643 4 1 5 65 65 LYS 4.139 6.443 5.539 4 5 9 66 66 LYS 3.762 2.932 3.327 4 5 9 67 67 LEU 3.768 4.607 4.209 4 4 8 68 68 PRO 3.736 3.784 3.756 4 3 7 69 69 ASN 2.883 3.211 3.051 4 4 8 70 70 VAL 2.681 2.703 2.691 4 3 7 71 71 LEU 2.287 2.688 2.495 4 4 8 72 72 PHE 2.091 2.874 2.616 4 7 11 73 73 LEU 1.772 1.343 1.573 4 4 8 74 74 LYS 1.816 2.338 2.122 4 5 9 75 75 VAL 1.871 1.318 1.657 4 3 7 76 76 ASP 2.542 3.270 2.929 4 4 8 77 77 THR 3.040 3.149 3.087 4 3 7 78 78 ASP 3.583 4.487 4.060 4 4 8 79 79 GLU 2.847 3.375 3.151 4 5 9 80 80 LEU 2.660 2.889 2.777 4 4 8 81 81 LYS 2.970 2.863 2.911 4 5 9 82 82 SER 2.811 2.915 2.846 4 2 6 83 83 VAL 2.380 1.944 2.204 4 3 7 84 84 ALA 2.687 2.757 2.701 4 1 5 85 85 SER 3.162 3.437 3.257 4 2 6 86 86 ASP 2.832 2.668 2.751 4 4 8 87 87 TRP 2.524 1.479 1.839 4 10 14 88 88 ALA 3.024 3.382 3.099 4 1 5 89 89 ILE 3.222 2.359 2.824 4 4 8 90 90 GLN 4.010 4.382 4.221 4 5 9 91 91 ALA 3.432 3.479 3.442 4 1 5 92 92 MET 3.443 3.348 3.395 4 4 8 93 93 PRO 2.884 3.161 3.006 4 3 7 94 94 THR 2.066 2.092 2.077 4 3 7 95 95 PHE 1.285 1.980 1.759 4 7 11 96 96 MET .534 1.151 .897 4 4 8 97 97 PHE .612 1.239 1.055 4 7 11 98 98 LEU 1.421 1.476 1.448 4 4 8 99 99 LYS 2.357 2.812 2.620 4 5 9 100 100 GLU 2.971 3.578 3.322 4 5 9 101 101 GLY 2.678 .000 2.678 4 0 4 102 102 LYS 2.343 3.453 3.011 4 5 9 103 103 ILE 1.914 2.120 2.020 4 4 8 104 104 LEU 1.142 1.452 1.306 4 4 8 105 105 ASP .631 .874 .762 4 4 8 106 106 LYS 1.252 3.105 2.460 4 5 9 107 107 VAL 1.791 1.844 1.814 4 3 7 108 108 VAL 2.768 3.177 2.950 4 3 7 109 109 GLY 3.050 .000 3.050 4 0 4 110 110 ALA 3.672 3.757 3.689 4 1 5 111 111 LYS 3.424 3.222 3.313 4 5 9 112 112 LYS 3.892 4.526 4.256 4 5 9 113 113 ASP 3.452 3.789 3.624 4 4 8 114 114 GLU 2.818 3.111 2.984 4 5 9 115 115 LEU 2.753 2.838 2.796 4 4 8 116 116 GLN 3.006 4.328 3.798 4 5 9 117 117 SER 2.401 2.636 2.482 4 2 6 118 118 THR 2.023 1.723 1.900 4 3 7 119 119 ILE 2.599 2.979 2.795 4 4 8 120 120 ALA 2.584 2.874 2.645 4 1 5 121 121 LYS 1.892 1.349 1.613 4 5 9 122 122 HIS 2.374 1.842 2.071 4 6 10 123 123 LEU 2.879 3.792 3.367 4 4 8 124 124 ALA 3.641 1.962 3.303 3 1 4 ENDMDL Model RMS deviations: 5.9075 6.4592 6.1859 495 482 977 MODEL 11 1 1 MET 16.940 17.665 17.306 4 4 8 2 2 GLY 14.055 .000 14.055 4 0 4 3 3 HIS 12.572 15.266 14.250 4 6 10 4 4 HIS 9.367 10.420 10.012 4 6 10 5 5 HIS 6.581 9.097 8.184 4 6 10 6 6 HIS 4.585 2.049 3.305 4 6 10 7 7 HIS 3.969 6.970 5.954 4 6 10 8 8 HIS 3.558 7.015 5.881 4 6 10 9 9 LEU 2.416 4.097 3.363 4 4 8 10 10 GLU 2.215 3.232 2.825 4 5 9 11 11 MET 3.018 5.284 4.303 4 4 8 12 12 ALA 4.058 4.832 4.224 4 1 5 13 13 SER 3.227 3.774 3.419 4 2 6 14 14 GLU 4.385 4.409 4.398 4 5 9 15 15 GLU 3.437 4.518 4.073 4 5 9 16 16 GLY 3.115 .000 3.115 4 0 4 17 17 GLN 2.734 2.757 2.747 4 5 9 18 18 VAL 2.217 1.704 2.013 4 3 7 19 19 ILE 1.858 3.050 2.525 4 4 8 20 20 ALA 2.018 1.870 1.989 4 1 5 21 21 CYS 2.052 1.790 1.969 4 2 6 22 22 HIS 2.895 3.139 3.044 4 6 10 23 23 THR 2.573 3.216 2.866 4 3 7 24 24 VAL 2.235 2.588 2.393 4 3 7 25 25 GLU 2.174 2.549 2.390 4 5 9 26 26 THR 1.898 2.579 2.216 4 3 7 27 27 TRP 1.430 .968 1.120 4 10 14 28 28 ASN 1.321 1.411 1.367 4 4 8 29 29 GLU 1.231 2.164 1.809 4 5 9 30 30 GLN 1.036 3.841 2.945 4 5 9 31 31 LEU .889 1.094 .997 4 4 8 32 32 GLN .807 1.772 1.426 4 5 9 33 33 LYS .842 1.441 1.212 4 5 9 34 34 ALA .709 .681 .703 4 1 5 35 35 ASN .881 1.087 .989 4 4 8 36 36 GLU .974 1.585 1.348 4 5 9 37 37 SER 1.256 1.352 1.289 4 2 6 38 38 LYS 1.260 .988 1.117 4 5 9 39 39 THR 1.254 1.556 1.392 4 3 7 40 40 LEU 1.247 1.556 1.410 4 4 8 41 41 VAL .805 .563 .711 4 3 7 42 42 VAL .693 .936 .806 4 3 7 43 43 VAL .278 .122 .225 4 3 7 44 44 ASP .351 1.097 .815 4 4 8 45 45 PHE .380 1.170 .961 4 7 11 46 46 THR 1.021 .860 .955 4 3 7 47 47 ALA 1.196 1.406 1.241 4 1 5 48 48 SER 1.353 1.218 1.310 4 2 6 49 49 TRP 1.368 1.543 1.495 4 10 14 50 50 CYS 1.137 1.429 1.242 4 2 6 51 51 GLY .993 .000 .993 4 0 4 52 52 PRO .932 1.072 .995 4 3 7 53 53 CYS 1.037 1.552 1.233 4 2 6 54 54 ARG 1.139 3.324 2.739 4 7 11 55 55 PHE 1.080 1.614 1.443 4 7 11 56 56 ILE 1.095 .780 .951 4 4 8 57 57 ALA 1.554 1.584 1.560 4 1 5 58 58 PRO 1.912 1.784 1.858 4 3 7 59 59 PHE 1.812 3.088 2.695 4 7 11 60 60 PHE 1.863 2.049 1.983 4 7 11 61 61 ALA 2.188 2.199 2.191 4 1 5 62 62 ASP 2.542 2.763 2.655 4 4 8 63 63 LEU 2.452 2.091 2.279 4 4 8 64 64 ALA 2.614 2.493 2.590 4 1 5 65 65 LYS 3.257 3.611 3.458 4 5 9 66 66 LYS 3.309 3.114 3.202 4 5 9 67 67 LEU 2.884 2.850 2.867 4 4 8 68 68 PRO 3.572 4.493 3.993 4 3 7 69 69 ASN 3.023 3.205 3.116 4 4 8 70 70 VAL 2.184 2.028 2.119 4 3 7 71 71 LEU 1.727 2.175 1.964 4 4 8 72 72 PHE 1.500 2.006 1.839 4 7 11 73 73 LEU 1.049 1.317 1.191 4 4 8 74 74 LYS 1.195 1.166 1.179 4 5 9 75 75 VAL 1.101 1.069 1.087 4 3 7 76 76 ASP 1.579 1.946 1.772 4 4 8 77 77 THR 1.796 1.578 1.706 4 3 7 78 78 ASP 2.443 2.632 2.539 4 4 8 79 79 GLU 2.576 4.176 3.555 4 5 9 80 80 LEU 1.895 2.248 2.079 4 4 8 81 81 LYS 2.115 2.600 2.397 4 5 9 82 82 SER 1.957 2.371 2.104 4 2 6 83 83 VAL 1.586 1.506 1.552 4 3 7 84 84 ALA 1.749 1.929 1.786 4 1 5 85 85 SER 1.831 2.187 1.957 4 2 6 86 86 ASP 1.525 1.901 1.724 4 4 8 87 87 TRP 1.296 1.138 1.185 4 10 14 88 88 ALA 1.436 1.468 1.442 4 1 5 89 89 ILE 1.386 1.395 1.391 4 4 8 90 90 GLN 1.414 1.846 1.668 4 5 9 91 91 ALA 1.420 1.631 1.465 4 1 5 92 92 MET .906 1.391 1.174 4 4 8 93 93 PRO .495 .243 .407 4 3 7 94 94 THR .416 .954 .699 4 3 7 95 95 PHE .617 .887 .799 4 7 11 96 96 MET .732 1.197 .992 4 4 8 97 97 PHE 1.153 1.835 1.620 4 7 11 98 98 LEU 1.186 1.528 1.368 4 4 8 99 99 LYS 1.384 2.081 1.805 4 5 9 100 100 GLU 1.017 1.503 1.309 4 5 9 101 101 GLY .791 .000 .791 4 0 4 102 102 LYS 1.299 1.927 1.677 4 5 9 103 103 ILE 1.705 1.635 1.670 4 4 8 104 104 LEU 2.041 2.167 2.105 4 4 8 105 105 ASP 1.759 2.257 2.024 4 4 8 106 106 LYS 1.686 2.453 2.146 4 5 9 107 107 VAL 1.303 1.957 1.616 4 3 7 108 108 VAL 1.173 1.725 1.436 4 3 7 109 109 GLY .437 .000 .437 4 0 4 110 110 ALA .414 .430 .417 4 1 5 111 111 LYS .807 1.628 1.327 4 5 9 112 112 LYS 1.043 1.772 1.493 4 5 9 113 113 ASP 1.148 1.609 1.398 4 4 8 114 114 GLU 1.104 1.905 1.599 4 5 9 115 115 LEU 1.313 1.480 1.399 4 4 8 116 116 GLN 1.305 1.606 1.480 4 5 9 117 117 SER 1.451 1.129 1.352 4 2 6 118 118 THR 1.527 1.312 1.439 4 3 7 119 119 ILE 1.859 1.946 1.903 4 4 8 120 120 ALA 1.996 1.874 1.972 4 1 5 121 121 LYS 2.039 1.829 1.925 4 5 9 122 122 HIS 2.253 2.215 2.230 4 6 10 123 123 LEU 2.248 2.316 2.283 4 4 8 124 124 ALA 2.662 2.644 2.657 3 1 4 ENDMDL Model RMS deviations: 3.1333 3.7148 3.4325 495 482 977 MODEL 12 1 1 MET 6.433 7.454 6.962 4 4 8 2 2 GLY 5.317 .000 5.317 4 0 4 3 3 HIS 6.030 6.317 6.204 4 6 10 4 4 HIS 7.030 10.608 9.342 4 6 10 5 5 HIS 5.796 4.684 5.158 4 6 10 6 6 HIS 5.263 8.658 7.487 4 6 10 7 7 HIS 4.731 4.410 4.541 4 6 10 8 8 HIS 3.567 7.584 6.293 4 6 10 9 9 LEU 1.538 3.287 2.566 4 4 8 10 10 GLU 1.000 5.508 4.159 4 5 9 11 11 MET 1.903 3.116 2.582 4 4 8 12 12 ALA 2.317 3.104 2.494 4 1 5 13 13 SER 2.369 2.268 2.336 4 2 6 14 14 GLU 3.396 5.685 4.804 4 5 9 15 15 GLU 1.723 3.027 2.532 4 5 9 16 16 GLY 1.150 .000 1.150 4 0 4 17 17 GLN 1.152 2.086 1.734 4 5 9 18 18 VAL .993 2.042 1.533 4 3 7 19 19 ILE .873 .887 .880 4 4 8 20 20 ALA .927 1.125 .970 4 1 5 21 21 CYS .929 .934 .930 4 2 6 22 22 HIS 1.023 1.524 1.346 4 6 10 23 23 THR .951 .984 .966 4 3 7 24 24 VAL .902 .986 .939 4 3 7 25 25 GLU .926 1.817 1.488 4 5 9 26 26 THR .884 .909 .895 4 3 7 27 27 TRP .838 .682 .730 4 10 14 28 28 ASN .887 1.064 .980 4 4 8 29 29 GLU .923 .963 .945 4 5 9 30 30 GLN .801 .657 .725 4 5 9 31 31 LEU .804 .812 .808 4 4 8 32 32 GLN .897 1.126 1.030 4 5 9 33 33 LYS .853 1.028 .954 4 5 9 34 34 ALA .778 .717 .767 4 1 5 35 35 ASN .839 1.207 1.039 4 4 8 36 36 GLU .867 1.728 1.412 4 5 9 37 37 SER .651 .660 .654 4 2 6 38 38 LYS .642 1.255 1.029 4 5 9 39 39 THR .384 .412 .396 4 3 7 40 40 LEU .359 1.386 1.012 4 4 8 41 41 VAL .490 .672 .575 4 3 7 42 42 VAL .563 .707 .628 4 3 7 43 43 VAL .235 .253 .243 4 3 7 44 44 ASP .475 1.098 .846 4 4 8 45 45 PHE .576 1.133 .968 4 7 11 46 46 THR 1.493 1.414 1.460 4 3 7 47 47 ALA 2.277 2.507 2.325 4 1 5 48 48 SER 3.351 3.908 3.546 4 2 6 49 49 TRP 3.319 4.078 3.876 4 10 14 50 50 CYS 1.880 1.531 1.771 4 2 6 51 51 GLY .689 .000 .689 4 0 4 52 52 PRO .503 1.008 .761 4 3 7 53 53 CYS .361 1.499 .914 4 2 6 54 54 ARG .230 2.593 2.073 4 7 11 55 55 PHE .515 1.504 1.239 4 7 11 56 56 ILE .724 .783 .754 4 4 8 57 57 ALA .666 .602 .653 4 1 5 58 58 PRO .652 .499 .592 4 3 7 59 59 PHE .651 1.180 1.020 4 7 11 60 60 PHE .633 1.374 1.161 4 7 11 61 61 ALA .762 .691 .748 4 1 5 62 62 ASP .730 1.163 .971 4 4 8 63 63 LEU .777 .657 .720 4 4 8 64 64 ALA .941 .821 .918 4 1 5 65 65 LYS 1.187 1.413 1.317 4 5 9 66 66 LYS 1.361 2.644 2.170 4 5 9 67 67 LEU 1.277 2.176 1.784 4 4 8 68 68 PRO 1.805 2.438 2.100 4 3 7 69 69 ASN 1.328 1.789 1.575 4 4 8 70 70 VAL .847 .922 .880 4 3 7 71 71 LEU .503 1.187 .911 4 4 8 72 72 PHE .546 1.263 1.060 4 7 11 73 73 LEU .474 .667 .579 4 4 8 74 74 LYS .629 1.673 1.315 4 5 9 75 75 VAL .642 .727 .680 4 3 7 76 76 ASP .762 1.124 .960 4 4 8 77 77 THR 1.011 1.194 1.093 4 3 7 78 78 ASP .748 .956 .859 4 4 8 79 79 GLU .716 1.880 1.480 4 5 9 80 80 LEU .879 1.524 1.244 4 4 8 81 81 LYS .863 3.019 2.323 4 5 9 82 82 SER .823 1.056 .908 4 2 6 83 83 VAL .430 .354 .399 4 3 7 84 84 ALA .487 .608 .513 4 1 5 85 85 SER .769 .645 .730 4 2 6 86 86 ASP .845 1.169 1.020 4 4 8 87 87 TRP .727 .475 .559 4 10 14 88 88 ALA 1.017 1.157 1.047 4 1 5 89 89 ILE .897 .868 .883 4 4 8 90 90 GLN 1.449 2.674 2.215 4 5 9 91 91 ALA 1.329 1.593 1.386 4 1 5 92 92 MET 1.418 1.602 1.512 4 4 8 93 93 PRO 1.151 1.318 1.225 4 3 7 94 94 THR .746 .941 .835 4 3 7 95 95 PHE .395 1.199 .986 4 7 11 96 96 MET .271 1.282 .926 4 4 8 97 97 PHE .448 1.109 .925 4 7 11 98 98 LEU .556 1.299 .999 4 4 8 99 99 LYS .852 1.097 .996 4 5 9 100 100 GLU .905 1.315 1.151 4 5 9 101 101 GLY .726 .000 .726 4 0 4 102 102 LYS .640 .651 .646 4 5 9 103 103 ILE .527 .427 .480 4 4 8 104 104 LEU .502 .687 .602 4 4 8 105 105 ASP .413 .899 .700 4 4 8 106 106 LYS .342 1.248 .957 4 5 9 107 107 VAL .270 .367 .315 4 3 7 108 108 VAL .380 .657 .517 4 3 7 109 109 GLY .456 .000 .456 4 0 4 110 110 ALA 1.086 1.182 1.106 4 1 5 111 111 LYS 1.255 2.358 1.946 4 5 9 112 112 LYS 1.653 2.110 1.920 4 5 9 113 113 ASP 1.908 2.538 2.246 4 4 8 114 114 GLU 1.444 1.908 1.717 4 5 9 115 115 LEU .996 .849 .925 4 4 8 116 116 GLN 1.102 2.276 1.849 4 5 9 117 117 SER 1.216 2.218 1.620 4 2 6 118 118 THR .835 .658 .764 4 3 7 119 119 ILE .804 1.056 .939 4 4 8 120 120 ALA 1.126 1.170 1.135 4 1 5 121 121 LYS 1.192 1.778 1.545 4 5 9 122 122 HIS 1.234 1.114 1.164 4 6 10 123 123 LEU 1.389 1.060 1.235 4 4 8 124 124 ALA 1.574 1.047 1.460 3 1 4 ENDMDL Model RMS deviations: 1.8005 2.7510 2.3186 495 482 977 MODEL 13 1 1 MET 39.521 41.337 40.440 4 4 8 2 2 GLY 36.308 .000 36.308 4 0 4 3 3 HIS 33.624 38.343 36.529 4 6 10 4 4 HIS 30.282 27.768 28.800 4 6 10 5 5 HIS 25.965 28.511 27.521 4 6 10 6 6 HIS 22.350 21.934 22.101 4 6 10 7 7 HIS 17.871 19.316 18.751 4 6 10 8 8 HIS 12.887 13.015 12.964 4 6 10 9 9 LEU 7.950 7.855 7.903 4 4 8 10 10 GLU 4.670 5.858 5.363 4 5 9 11 11 MET 3.777 3.478 3.630 4 4 8 12 12 ALA 7.212 7.948 7.365 4 1 5 13 13 SER 7.736 9.378 8.319 4 2 6 14 14 GLU 7.718 7.633 7.671 4 5 9 15 15 GLU 7.044 8.147 7.676 4 5 9 16 16 GLY 5.845 .000 5.845 4 0 4 17 17 GLN 5.287 7.055 6.331 4 5 9 18 18 VAL 4.868 3.939 4.493 4 3 7 19 19 ILE 5.012 5.807 5.424 4 4 8 20 20 ALA 5.663 5.259 5.584 4 1 5 21 21 CYS 6.058 5.807 5.976 4 2 6 22 22 HIS 7.534 7.737 7.657 4 6 10 23 23 THR 7.318 8.285 7.748 4 3 7 24 24 VAL 6.924 7.231 7.057 4 3 7 25 25 GLU 7.235 9.119 8.335 4 5 9 26 26 THR 6.793 7.463 7.088 4 3 7 27 27 TRP 5.677 4.658 4.970 4 10 14 28 28 ASN 5.568 5.545 5.557 4 4 8 29 29 GLU 5.986 7.359 6.784 4 5 9 30 30 GLN 5.293 5.702 5.524 4 5 9 31 31 LEU 4.522 3.970 4.255 4 4 8 32 32 GLN 4.938 8.058 6.849 4 5 9 33 33 LYS 5.134 6.377 5.857 4 5 9 34 34 ALA 4.184 3.978 4.144 4 1 5 35 35 ASN 3.911 3.447 3.686 4 4 8 36 36 GLU 4.679 4.939 4.825 4 5 9 37 37 SER 4.586 5.100 4.763 4 2 6 38 38 LYS 3.776 3.366 3.554 4 5 9 39 39 THR 3.648 4.556 4.062 4 3 7 40 40 LEU 3.262 3.045 3.155 4 4 8 41 41 VAL 2.668 3.183 2.900 4 3 7 42 42 VAL 2.607 2.301 2.480 4 3 7 43 43 VAL 2.228 2.716 2.449 4 3 7 44 44 ASP 2.591 2.463 2.528 4 4 8 45 45 PHE 2.672 3.919 3.517 4 7 11 46 46 THR 3.519 2.860 3.253 4 3 7 47 47 ALA 3.810 4.385 3.931 4 1 5 48 48 SER 4.310 5.338 4.678 4 2 6 49 49 TRP 4.039 5.271 4.950 4 10 14 50 50 CYS 2.719 2.384 2.612 4 2 6 51 51 GLY 1.254 .000 1.254 4 0 4 52 52 PRO .804 1.513 1.162 4 3 7 53 53 CYS 1.336 1.845 1.525 4 2 6 54 54 ARG 1.656 2.362 2.133 4 7 11 55 55 PHE 1.243 1.763 1.594 4 7 11 56 56 ILE 1.462 1.089 1.289 4 4 8 57 57 ALA 2.509 2.514 2.510 4 1 5 58 58 PRO 3.233 2.892 3.091 4 3 7 59 59 PHE 2.994 3.128 3.080 4 7 11 60 60 PHE 3.006 2.500 2.695 4 7 11 61 61 ALA 4.123 4.217 4.142 4 1 5 62 62 ASP 4.581 5.157 4.878 4 4 8 63 63 LEU 4.222 3.491 3.873 4 4 8 64 64 ALA 4.786 4.544 4.739 4 1 5 65 65 LYS 6.250 6.955 6.651 4 5 9 66 66 LYS 5.870 6.390 6.165 4 5 9 67 67 LEU 4.947 4.781 4.865 4 4 8 68 68 PRO 5.734 7.057 6.335 4 3 7 69 69 ASN 5.043 4.241 4.659 4 4 8 70 70 VAL 4.019 3.440 3.782 4 3 7 71 71 LEU 3.750 4.748 4.278 4 4 8 72 72 PHE 3.638 3.378 3.475 4 7 11 73 73 LEU 3.489 4.332 3.933 4 4 8 74 74 LYS 4.241 5.396 4.916 4 5 9 75 75 VAL 4.270 4.355 4.306 4 3 7 76 76 ASP 5.280 5.569 5.427 4 4 8 77 77 THR 5.730 5.105 5.471 4 3 7 78 78 ASP 7.036 6.646 6.844 4 4 8 79 79 GLU 7.348 8.658 8.102 4 5 9 80 80 LEU 6.172 5.755 5.967 4 4 8 81 81 LYS 6.073 5.707 5.873 4 5 9 82 82 SER 6.120 7.553 6.632 4 2 6 83 83 VAL 5.625 5.683 5.650 4 3 7 84 84 ALA 5.055 4.787 5.002 4 1 5 85 85 SER 5.406 5.692 5.503 4 2 6 86 86 ASP 5.557 6.202 5.888 4 4 8 87 87 TRP 4.745 4.664 4.687 4 10 14 88 88 ALA 4.629 4.804 4.665 4 1 5 89 89 ILE 4.613 4.675 4.644 4 4 8 90 90 GLN 4.903 4.298 4.577 4 5 9 91 91 ALA 4.013 4.424 4.098 4 1 5 92 92 MET 2.972 3.809 3.416 4 4 8 93 93 PRO 1.898 1.390 1.699 4 3 7 94 94 THR 1.730 2.472 2.081 4 3 7 95 95 PHE .979 1.186 1.115 4 7 11 96 96 MET .901 2.394 1.809 4 4 8 97 97 PHE .405 1.896 1.532 4 7 11 98 98 LEU 1.347 1.474 1.412 4 4 8 99 99 LYS 1.807 2.980 2.527 4 5 9 100 100 GLU 2.711 3.206 2.996 4 5 9 101 101 GLY 2.306 .000 2.306 4 0 4 102 102 LYS .994 1.829 1.516 4 5 9 103 103 ILE .914 2.048 1.586 4 4 8 104 104 LEU 1.353 1.617 1.491 4 4 8 105 105 ASP 1.373 1.989 1.709 4 4 8 106 106 LYS 2.308 3.141 2.802 4 5 9 107 107 VAL 2.328 2.900 2.589 4 3 7 108 108 VAL 3.281 4.482 3.842 4 3 7 109 109 GLY 2.357 .000 2.357 4 0 4 110 110 ALA 2.170 1.607 2.070 4 1 5 111 111 LYS 2.677 4.518 3.811 4 5 9 112 112 LYS 3.448 3.566 3.514 4 5 9 113 113 ASP 4.143 5.271 4.741 4 4 8 114 114 GLU 3.492 3.607 3.556 4 5 9 115 115 LEU 3.064 2.371 2.739 4 4 8 116 116 GLN 4.177 6.106 5.336 4 5 9 117 117 SER 3.898 4.327 4.046 4 2 6 118 118 THR 2.968 2.179 2.659 4 3 7 119 119 ILE 3.808 3.981 3.896 4 4 8 120 120 ALA 4.471 4.963 4.574 4 1 5 121 121 LYS 3.701 3.463 3.571 4 5 9 122 122 HIS 3.828 2.600 3.149 4 6 10 123 123 LEU 4.856 5.262 5.063 4 4 8 124 124 ALA 5.184 5.489 5.262 3 1 4 ENDMDL Model RMS deviations: 8.4841 9.3105 8.9014 495 482 977 MODEL 14 1 1 MET 15.238 14.361 14.806 4 4 8 2 2 GLY 11.955 .000 11.955 4 0 4 3 3 HIS 9.225 7.801 8.399 4 6 10 4 4 HIS 7.626 8.950 8.445 4 6 10 5 5 HIS 7.223 4.345 5.674 4 6 10 6 6 HIS 8.207 11.173 10.092 4 6 10 7 7 HIS 8.957 12.337 11.109 4 6 10 8 8 HIS 7.927 9.333 8.798 4 6 10 9 9 LEU 5.890 8.529 7.329 4 4 8 10 10 GLU 5.111 4.706 4.890 4 5 9 11 11 MET 2.930 4.026 3.521 4 4 8 12 12 ALA 2.168 1.857 2.109 4 1 5 13 13 SER 1.673 2.527 1.998 4 2 6 14 14 GLU 2.077 1.836 1.947 4 5 9 15 15 GLU .596 1.918 1.484 4 5 9 16 16 GLY .590 .000 .590 4 0 4 17 17 GLN .581 2.231 1.707 4 5 9 18 18 VAL .822 1.040 .922 4 3 7 19 19 ILE .952 .990 .971 4 4 8 20 20 ALA 1.151 1.136 1.148 4 1 5 21 21 CYS 1.008 .840 .955 4 2 6 22 22 HIS 1.103 1.556 1.393 4 6 10 23 23 THR .895 1.002 .942 4 3 7 24 24 VAL .675 .629 .656 4 3 7 25 25 GLU .754 1.226 1.043 4 5 9 26 26 THR .911 1.093 .993 4 3 7 27 27 TRP .770 .650 .686 4 10 14 28 28 ASN .793 .755 .774 4 4 8 29 29 GLU 1.054 1.665 1.426 4 5 9 30 30 GLN 1.065 1.464 1.302 4 5 9 31 31 LEU .949 .640 .809 4 4 8 32 32 GLN 1.188 1.590 1.425 4 5 9 33 33 LYS 1.376 2.164 1.856 4 5 9 34 34 ALA 1.178 1.152 1.172 4 1 5 35 35 ASN 1.023 1.476 1.270 4 4 8 36 36 GLU 1.217 1.338 1.286 4 5 9 37 37 SER 1.210 1.356 1.261 4 2 6 38 38 LYS .925 1.438 1.236 4 5 9 39 39 THR .799 1.134 .957 4 3 7 40 40 LEU .795 .963 .883 4 4 8 41 41 VAL .671 .476 .595 4 3 7 42 42 VAL .796 1.524 1.165 4 3 7 43 43 VAL .809 .798 .804 4 3 7 44 44 ASP .700 1.095 .919 4 4 8 45 45 PHE .809 .976 .919 4 7 11 46 46 THR .644 .648 .645 4 3 7 47 47 ALA .744 .818 .759 4 1 5 48 48 SER .737 .688 .721 4 2 6 49 49 TRP 1.002 1.040 1.029 4 10 14 50 50 CYS 1.025 1.238 1.101 4 2 6 51 51 GLY 1.144 .000 1.144 4 0 4 52 52 PRO 1.123 1.176 1.146 4 3 7 53 53 CYS 1.032 1.301 1.129 4 2 6 54 54 ARG .995 1.536 1.365 4 7 11 55 55 PHE 1.017 1.275 1.188 4 7 11 56 56 ILE 1.025 1.048 1.037 4 4 8 57 57 ALA .975 1.015 .983 4 1 5 58 58 PRO .933 .967 .947 4 3 7 59 59 PHE .916 1.373 1.226 4 7 11 60 60 PHE .772 .897 .853 4 7 11 61 61 ALA .749 .713 .742 4 1 5 62 62 ASP .912 1.321 1.135 4 4 8 63 63 LEU .894 .985 .940 4 4 8 64 64 ALA .848 .619 .807 4 1 5 65 65 LYS 1.070 1.001 1.033 4 5 9 66 66 LYS 1.611 2.336 2.046 4 5 9 67 67 LEU 1.331 2.026 1.714 4 4 8 68 68 PRO 1.440 1.768 1.589 4 3 7 69 69 ASN 1.294 1.969 1.666 4 4 8 70 70 VAL 1.164 1.048 1.116 4 3 7 71 71 LEU .825 1.482 1.199 4 4 8 72 72 PHE .874 1.598 1.380 4 7 11 73 73 LEU .852 .826 .839 4 4 8 74 74 LYS .741 2.289 1.777 4 5 9 75 75 VAL .594 .489 .552 4 3 7 76 76 ASP .720 2.407 1.777 4 4 8 77 77 THR .884 .983 .928 4 3 7 78 78 ASP 1.205 1.698 1.472 4 4 8 79 79 GLU 1.226 2.395 1.963 4 5 9 80 80 LEU 1.142 1.981 1.617 4 4 8 81 81 LYS 1.362 1.375 1.369 4 5 9 82 82 SER .894 1.289 1.042 4 2 6 83 83 VAL .600 .552 .580 4 3 7 84 84 ALA 1.045 1.348 1.112 4 1 5 85 85 SER 1.042 1.538 1.230 4 2 6 86 86 ASP .585 .608 .597 4 4 8 87 87 TRP 1.114 1.031 1.056 4 10 14 88 88 ALA 1.253 1.594 1.328 4 1 5 89 89 ILE .850 .982 .918 4 4 8 90 90 GLN 1.039 2.650 2.093 4 5 9 91 91 ALA .962 1.092 .989 4 1 5 92 92 MET .989 .870 .931 4 4 8 93 93 PRO 1.000 1.073 1.032 4 3 7 94 94 THR .845 .781 .818 4 3 7 95 95 PHE .903 1.401 1.243 4 7 11 96 96 MET .801 1.105 .965 4 4 8 97 97 PHE .774 1.006 .928 4 7 11 98 98 LEU .688 1.593 1.227 4 4 8 99 99 LYS .661 .958 .839 4 5 9 100 100 GLU .615 1.185 .974 4 5 9 101 101 GLY .661 .000 .661 4 0 4 102 102 LYS .672 3.467 2.623 4 5 9 103 103 ILE .720 .853 .789 4 4 8 104 104 LEU .719 .788 .754 4 4 8 105 105 ASP .956 1.284 1.132 4 4 8 106 106 LYS 1.058 2.473 1.973 4 5 9 107 107 VAL .964 .486 .795 4 3 7 108 108 VAL 1.233 1.322 1.272 4 3 7 109 109 GLY 1.102 .000 1.102 4 0 4 110 110 ALA 1.442 1.610 1.477 4 1 5 111 111 LYS 1.215 1.443 1.347 4 5 9 112 112 LYS 1.261 1.334 1.302 4 5 9 113 113 ASP 1.118 2.455 1.908 4 4 8 114 114 GLU 1.122 1.496 1.343 4 5 9 115 115 LEU 1.098 1.165 1.132 4 4 8 116 116 GLN 1.057 2.133 1.739 4 5 9 117 117 SER .963 1.430 1.140 4 2 6 118 118 THR .965 1.116 1.032 4 3 7 119 119 ILE .919 1.282 1.115 4 4 8 120 120 ALA .710 .751 .718 4 1 5 121 121 LYS .603 1.010 .853 4 5 9 122 122 HIS .696 .846 .790 4 6 10 123 123 LEU .707 .817 .764 4 4 8 124 124 ALA 1.228 1.007 1.177 3 1 4 ENDMDL Model RMS deviations: 2.7928 3.3288 3.0689 495 482 977 MODEL 15 1 1 MET 11.682 12.528 12.113 4 4 8 2 2 GLY 10.099 .000 10.099 4 0 4 3 3 HIS 7.025 7.650 7.406 4 6 10 4 4 HIS 3.768 7.004 5.925 4 6 10 5 5 HIS 3.110 5.813 4.914 4 6 10 6 6 HIS 3.286 1.874 2.535 4 6 10 7 7 HIS 4.549 6.803 6.004 4 6 10 8 8 HIS 4.680 4.746 4.720 4 6 10 9 9 LEU 5.038 6.515 5.823 4 4 8 10 10 GLU 3.875 7.122 5.904 4 5 9 11 11 MET 1.740 2.884 2.382 4 4 8 12 12 ALA 1.429 2.880 1.814 4 1 5 13 13 SER 1.136 2.144 1.547 4 2 6 14 14 GLU 2.410 4.552 3.754 4 5 9 15 15 GLU .725 3.067 2.336 4 5 9 16 16 GLY .765 .000 .765 4 0 4 17 17 GLN .932 1.075 1.014 4 5 9 18 18 VAL 1.210 1.218 1.213 4 3 7 19 19 ILE 1.181 1.370 1.279 4 4 8 20 20 ALA 1.141 1.031 1.120 4 1 5 21 21 CYS .818 .937 .859 4 2 6 22 22 HIS .751 1.077 .960 4 6 10 23 23 THR .605 .759 .676 4 3 7 24 24 VAL .521 .549 .533 4 3 7 25 25 GLU .849 1.213 1.067 4 5 9 26 26 THR .957 1.064 1.004 4 3 7 27 27 TRP .827 .590 .666 4 10 14 28 28 ASN .978 1.064 1.022 4 4 8 29 29 GLU 1.249 1.272 1.262 4 5 9 30 30 GLN 1.207 1.285 1.251 4 5 9 31 31 LEU 1.208 .861 1.049 4 4 8 32 32 GLN 1.594 1.382 1.480 4 5 9 33 33 LYS 1.704 2.374 2.103 4 5 9 34 34 ALA 1.528 1.278 1.481 4 1 5 35 35 ASN 1.684 1.575 1.630 4 4 8 36 36 GLU 2.041 2.275 2.174 4 5 9 37 37 SER 1.968 2.285 2.079 4 2 6 38 38 LYS 1.691 2.757 2.344 4 5 9 39 39 THR 1.280 1.468 1.364 4 3 7 40 40 LEU .949 2.190 1.688 4 4 8 41 41 VAL .887 .952 .915 4 3 7 42 42 VAL .699 .733 .714 4 3 7 43 43 VAL .553 .846 .694 4 3 7 44 44 ASP .458 1.079 .829 4 4 8 45 45 PHE .391 1.020 .847 4 7 11 46 46 THR .334 .368 .349 4 3 7 47 47 ALA .349 .542 .395 4 1 5 48 48 SER .538 1.253 .846 4 2 6 49 49 TRP .565 .697 .662 4 10 14 50 50 CYS .665 .898 .751 4 2 6 51 51 GLY 1.003 .000 1.003 4 0 4 52 52 PRO 1.005 1.431 1.206 4 3 7 53 53 CYS .752 .918 .811 4 2 6 54 54 ARG .682 1.475 1.246 4 7 11 55 55 PHE .592 1.300 1.097 4 7 11 56 56 ILE .389 .259 .331 4 4 8 57 57 ALA .389 .415 .395 4 1 5 58 58 PRO .491 .543 .514 4 3 7 59 59 PHE .488 1.046 .885 4 7 11 60 60 PHE .408 .551 .504 4 7 11 61 61 ALA .524 .539 .527 4 1 5 62 62 ASP .903 1.413 1.186 4 4 8 63 63 LEU .886 .841 .864 4 4 8 64 64 ALA .959 .624 .902 4 1 5 65 65 LYS 1.423 1.808 1.648 4 5 9 66 66 LYS 1.795 2.776 2.390 4 5 9 67 67 LEU 1.751 1.970 1.864 4 4 8 68 68 PRO 2.539 2.931 2.714 4 3 7 69 69 ASN 2.168 2.480 2.330 4 4 8 70 70 VAL 1.407 .929 1.225 4 3 7 71 71 LEU 1.425 2.133 1.814 4 4 8 72 72 PHE 1.150 1.121 1.132 4 7 11 73 73 LEU .860 1.216 1.053 4 4 8 74 74 LYS .802 2.013 1.593 4 5 9 75 75 VAL .422 .462 .440 4 3 7 76 76 ASP .529 1.244 .956 4 4 8 77 77 THR .701 1.440 1.081 4 3 7 78 78 ASP .870 1.682 1.339 4 4 8 79 79 GLU .634 1.942 1.508 4 5 9 80 80 LEU .572 1.184 .930 4 4 8 81 81 LYS .969 2.562 2.016 4 5 9 82 82 SER 1.104 1.286 1.168 4 2 6 83 83 VAL .902 .678 .814 4 3 7 84 84 ALA 1.108 1.109 1.108 4 1 5 85 85 SER 1.474 1.682 1.546 4 2 6 86 86 ASP 1.313 1.194 1.255 4 4 8 87 87 TRP 1.102 1.004 1.033 4 10 14 88 88 ALA 1.359 1.598 1.410 4 1 5 89 89 ILE .881 1.069 .980 4 4 8 90 90 GLN .890 1.702 1.400 4 5 9 91 91 ALA .600 .594 .598 4 1 5 92 92 MET .440 .673 .569 4 4 8 93 93 PRO .255 .241 .249 4 3 7 94 94 THR .202 .684 .473 4 3 7 95 95 PHE .406 1.011 .843 4 7 11 96 96 MET .495 2.554 1.840 4 4 8 97 97 PHE .616 .898 .807 4 7 11 98 98 LEU .794 2.140 1.614 4 4 8 99 99 LYS 1.028 1.875 1.556 4 5 9 100 100 GLU 1.123 2.015 1.678 4 5 9 101 101 GLY 1.078 .000 1.078 4 0 4 102 102 LYS 1.159 1.363 1.276 4 5 9 103 103 ILE 1.082 1.578 1.353 4 4 8 104 104 LEU .770 .873 .823 4 4 8 105 105 ASP .636 .918 .790 4 4 8 106 106 LYS .589 1.087 .900 4 5 9 107 107 VAL .500 .466 .486 4 3 7 108 108 VAL .547 1.493 1.061 4 3 7 109 109 GLY .444 .000 .444 4 0 4 110 110 ALA .415 .342 .401 4 1 5 111 111 LYS .391 .993 .785 4 5 9 112 112 LYS .379 .789 .640 4 5 9 113 113 ASP .342 .930 .700 4 4 8 114 114 GLU .262 1.164 .885 4 5 9 115 115 LEU .135 .171 .154 4 4 8 116 116 GLN .268 .975 .748 4 5 9 117 117 SER .340 .510 .404 4 2 6 118 118 THR .337 .219 .292 4 3 7 119 119 ILE .532 .674 .607 4 4 8 120 120 ALA .751 .712 .743 4 1 5 121 121 LYS .808 .945 .887 4 5 9 122 122 HIS .865 .609 .723 4 6 10 123 123 LEU .994 1.164 1.082 4 4 8 124 124 ALA 1.786 1.239 1.666 3 1 4 ENDMDL Model RMS deviations: 2.0615 2.6258 2.3568 495 482 977 MODEL 16 1 1 MET 10.940 11.618 11.284 4 4 8 2 2 GLY 9.588 .000 9.588 4 0 4 3 3 HIS 7.491 5.806 6.532 4 6 10 4 4 HIS 6.834 6.801 6.815 4 6 10 5 5 HIS 5.284 7.516 6.712 4 6 10 6 6 HIS 3.992 6.628 5.721 4 6 10 7 7 HIS 2.577 4.066 3.547 4 6 10 8 8 HIS 1.368 4.596 3.664 4 6 10 9 9 LEU 1.469 3.035 2.384 4 4 8 10 10 GLU 1.175 2.891 2.293 4 5 9 11 11 MET 1.421 3.541 2.698 4 4 8 12 12 ALA 1.523 1.648 1.549 4 1 5 13 13 SER 1.822 2.459 2.057 4 2 6 14 14 GLU 2.477 4.053 3.443 4 5 9 15 15 GLU 1.188 2.510 2.032 4 5 9 16 16 GLY .915 .000 .915 4 0 4 17 17 GLN .682 2.064 1.604 4 5 9 18 18 VAL .771 .883 .821 4 3 7 19 19 ILE .791 1.244 1.043 4 4 8 20 20 ALA .632 .510 .609 4 1 5 21 21 CYS .614 .778 .673 4 2 6 22 22 HIS .452 .632 .567 4 6 10 23 23 THR .723 .625 .683 4 3 7 24 24 VAL 1.031 1.095 1.059 4 3 7 25 25 GLU 1.001 1.396 1.236 4 5 9 26 26 THR .949 .852 .908 4 3 7 27 27 TRP 1.025 1.043 1.038 4 10 14 28 28 ASN 1.138 1.326 1.236 4 4 8 29 29 GLU 1.185 2.324 1.904 4 5 9 30 30 GLN 1.132 .961 1.040 4 5 9 31 31 LEU 1.206 1.110 1.159 4 4 8 32 32 GLN 1.395 2.464 2.059 4 5 9 33 33 LYS 1.363 1.769 1.601 4 5 9 34 34 ALA 1.284 1.118 1.252 4 1 5 35 35 ASN 1.506 1.587 1.547 4 4 8 36 36 GLU 1.681 2.555 2.209 4 5 9 37 37 SER 1.578 1.535 1.564 4 2 6 38 38 LYS 1.531 1.510 1.519 4 5 9 39 39 THR 1.348 1.343 1.346 4 3 7 40 40 LEU 1.191 .966 1.084 4 4 8 41 41 VAL 1.047 1.117 1.078 4 3 7 42 42 VAL .852 .924 .884 4 3 7 43 43 VAL .725 .940 .824 4 3 7 44 44 ASP .405 .996 .760 4 4 8 45 45 PHE .357 1.077 .885 4 7 11 46 46 THR .499 .443 .476 4 3 7 47 47 ALA .922 1.061 .951 4 1 5 48 48 SER 1.258 1.495 1.342 4 2 6 49 49 TRP 1.260 1.068 1.126 4 10 14 50 50 CYS 1.137 .681 1.008 4 2 6 51 51 GLY 1.126 .000 1.126 4 0 4 52 52 PRO .971 .990 .979 4 3 7 53 53 CYS .794 .570 .727 4 2 6 54 54 ARG .961 2.270 1.901 4 7 11 55 55 PHE 1.031 1.754 1.531 4 7 11 56 56 ILE .645 .454 .557 4 4 8 57 57 ALA .823 .836 .825 4 1 5 58 58 PRO 1.118 1.198 1.153 4 3 7 59 59 PHE 1.005 1.273 1.183 4 7 11 60 60 PHE .922 1.802 1.541 4 7 11 61 61 ALA 1.139 1.145 1.140 4 1 5 62 62 ASP 1.238 1.567 1.412 4 4 8 63 63 LEU 1.204 1.101 1.153 4 4 8 64 64 ALA 1.266 1.392 1.292 4 1 5 65 65 LYS 1.130 1.774 1.522 4 5 9 66 66 LYS 1.049 1.174 1.120 4 5 9 67 67 LEU .985 1.366 1.191 4 4 8 68 68 PRO 1.533 1.455 1.500 4 3 7 69 69 ASN 1.289 1.565 1.433 4 4 8 70 70 VAL 1.056 .871 .981 4 3 7 71 71 LEU 1.005 1.398 1.217 4 4 8 72 72 PHE .814 .916 .880 4 7 11 73 73 LEU .708 .819 .765 4 4 8 74 74 LYS .488 2.660 2.009 4 5 9 75 75 VAL .390 .552 .466 4 3 7 76 76 ASP .289 .785 .592 4 4 8 77 77 THR .524 1.258 .914 4 3 7 78 78 ASP .444 .896 .707 4 4 8 79 79 GLU .791 1.205 1.042 4 5 9 80 80 LEU .936 1.714 1.381 4 4 8 81 81 LYS 1.095 2.216 1.806 4 5 9 82 82 SER 1.258 1.503 1.344 4 2 6 83 83 VAL 1.102 .994 1.057 4 3 7 84 84 ALA 1.016 .923 .998 4 1 5 85 85 SER 1.323 1.465 1.372 4 2 6 86 86 ASP 1.394 1.683 1.545 4 4 8 87 87 TRP 1.335 1.249 1.274 4 10 14 88 88 ALA 1.395 1.562 1.430 4 1 5 89 89 ILE .969 .812 .894 4 4 8 90 90 GLN 1.171 1.989 1.676 4 5 9 91 91 ALA .973 1.102 1.000 4 1 5 92 92 MET .817 1.123 .982 4 4 8 93 93 PRO .590 .592 .591 4 3 7 94 94 THR .470 .580 .520 4 3 7 95 95 PHE .504 .774 .688 4 7 11 96 96 MET .576 .987 .808 4 4 8 97 97 PHE .831 1.288 1.143 4 7 11 98 98 LEU 1.003 2.262 1.750 4 4 8 99 99 LYS 1.252 1.297 1.277 4 5 9 100 100 GLU 1.412 1.433 1.424 4 5 9 101 101 GLY 1.369 .000 1.369 4 0 4 102 102 LYS 1.295 2.860 2.300 4 5 9 103 103 ILE 1.303 1.260 1.282 4 4 8 104 104 LEU 1.249 1.297 1.273 4 4 8 105 105 ASP 1.016 1.341 1.189 4 4 8 106 106 LYS .900 1.919 1.551 4 5 9 107 107 VAL .725 .923 .816 4 3 7 108 108 VAL .673 .968 .813 4 3 7 109 109 GLY .628 .000 .628 4 0 4 110 110 ALA .693 .898 .738 4 1 5 111 111 LYS .440 .912 .740 4 5 9 112 112 LYS .569 1.141 .931 4 5 9 113 113 ASP .683 1.278 1.025 4 4 8 114 114 GLU .447 1.313 1.023 4 5 9 115 115 LEU .280 .293 .287 4 4 8 116 116 GLN .351 1.228 .945 4 5 9 117 117 SER .291 .524 .385 4 2 6 118 118 THR .428 .498 .459 4 3 7 119 119 ILE .380 1.052 .791 4 4 8 120 120 ALA .317 .233 .302 4 1 5 121 121 LYS .627 .801 .729 4 5 9 122 122 HIS .710 .946 .860 4 6 10 123 123 LEU .670 2.385 1.752 4 4 8 124 124 ALA 1.071 1.205 1.106 3 1 4 ENDMDL Model RMS deviations: 1.9924 2.4650 2.2381 495 482 977 MODEL 17 1 1 MET 11.084 13.955 12.602 4 4 8 2 2 GLY 9.029 .000 9.029 4 0 4 3 3 HIS 6.664 8.224 7.638 4 6 10 4 4 HIS 5.323 8.139 7.147 4 6 10 5 5 HIS 3.802 2.960 3.322 4 6 10 6 6 HIS 2.944 6.084 5.067 4 6 10 7 7 HIS 1.235 3.812 3.054 4 6 10 8 8 HIS .739 3.396 2.672 4 6 10 9 9 LEU 2.034 3.568 2.904 4 4 8 10 10 GLU 1.821 4.179 3.343 4 5 9 11 11 MET 2.111 4.212 3.331 4 4 8 12 12 ALA 2.581 2.520 2.569 4 1 5 13 13 SER 3.417 6.577 4.712 4 2 6 14 14 GLU 1.405 1.841 1.662 4 5 9 15 15 GLU 1.303 1.780 1.586 4 5 9 16 16 GLY 1.282 .000 1.282 4 0 4 17 17 GLN 1.451 1.974 1.761 4 5 9 18 18 VAL 1.367 2.227 1.787 4 3 7 19 19 ILE 1.097 1.189 1.144 4 4 8 20 20 ALA .852 .894 .861 4 1 5 21 21 CYS .674 .697 .682 4 2 6 22 22 HIS .615 .725 .683 4 6 10 23 23 THR .591 .640 .612 4 3 7 24 24 VAL .549 .613 .577 4 3 7 25 25 GLU .695 1.002 .879 4 5 9 26 26 THR .751 .862 .801 4 3 7 27 27 TRP .715 .376 .497 4 10 14 28 28 ASN .786 .829 .808 4 4 8 29 29 GLU .879 1.279 1.119 4 5 9 30 30 GLN .945 1.145 1.061 4 5 9 31 31 LEU .938 .836 .888 4 4 8 32 32 GLN 1.010 1.076 1.047 4 5 9 33 33 LYS 1.099 1.869 1.574 4 5 9 34 34 ALA 1.137 1.090 1.128 4 1 5 35 35 ASN 1.180 1.138 1.159 4 4 8 36 36 GLU 1.309 1.486 1.410 4 5 9 37 37 SER 1.342 1.371 1.352 4 2 6 38 38 LYS 1.241 2.207 1.842 4 5 9 39 39 THR .888 1.126 .997 4 3 7 40 40 LEU .677 .911 .803 4 4 8 41 41 VAL .365 .275 .329 4 3 7 42 42 VAL .572 .784 .671 4 3 7 43 43 VAL .656 .652 .654 4 3 7 44 44 ASP .741 1.061 .915 4 4 8 45 45 PHE .862 1.208 1.095 4 7 11 46 46 THR 1.265 1.326 1.291 4 3 7 47 47 ALA 1.875 2.009 1.903 4 1 5 48 48 SER 2.758 4.477 3.428 4 2 6 49 49 TRP 2.696 3.007 2.922 4 10 14 50 50 CYS 1.743 1.456 1.653 4 2 6 51 51 GLY 1.000 .000 1.000 4 0 4 52 52 PRO .746 .857 .796 4 3 7 53 53 CYS .745 1.356 .991 4 2 6 54 54 ARG .613 .740 .696 4 7 11 55 55 PHE .682 1.073 .949 4 7 11 56 56 ILE .506 .299 .416 4 4 8 57 57 ALA .592 .523 .578 4 1 5 58 58 PRO .826 .878 .849 4 3 7 59 59 PHE .701 1.098 .973 4 7 11 60 60 PHE .698 1.543 1.301 4 7 11 61 61 ALA .697 .784 .715 4 1 5 62 62 ASP .627 .987 .827 4 4 8 63 63 LEU .464 .424 .444 4 4 8 64 64 ALA .620 .482 .595 4 1 5 65 65 LYS .853 1.550 1.288 4 5 9 66 66 LYS .642 1.571 1.247 4 5 9 67 67 LEU .893 1.610 1.302 4 4 8 68 68 PRO .952 .534 .800 4 3 7 69 69 ASN .752 3.218 2.337 4 4 8 70 70 VAL 1.075 .909 1.007 4 3 7 71 71 LEU 1.302 2.303 1.871 4 4 8 72 72 PHE 1.246 2.119 1.850 4 7 11 73 73 LEU .796 .748 .772 4 4 8 74 74 LYS .686 2.677 2.047 4 5 9 75 75 VAL .745 .712 .731 4 3 7 76 76 ASP .960 1.528 1.276 4 4 8 77 77 THR 1.129 .921 1.045 4 3 7 78 78 ASP 1.501 1.935 1.731 4 4 8 79 79 GLU 1.272 1.605 1.466 4 5 9 80 80 LEU .950 1.113 1.035 4 4 8 81 81 LYS 1.106 1.165 1.139 4 5 9 82 82 SER 1.139 1.287 1.190 4 2 6 83 83 VAL 1.005 1.065 1.031 4 3 7 84 84 ALA .789 .822 .796 4 1 5 85 85 SER .801 1.053 .893 4 2 6 86 86 ASP .797 1.211 1.026 4 4 8 87 87 TRP .610 .619 .617 4 10 14 88 88 ALA .502 .511 .504 4 1 5 89 89 ILE .493 .575 .536 4 4 8 90 90 GLN .836 2.987 2.295 4 5 9 91 91 ALA .837 1.115 .899 4 1 5 92 92 MET .938 .788 .866 4 4 8 93 93 PRO .854 1.044 .940 4 3 7 94 94 THR .475 .641 .552 4 3 7 95 95 PHE .272 1.155 .936 4 7 11 96 96 MET .155 .610 .445 4 4 8 97 97 PHE .219 1.333 1.072 4 7 11 98 98 LEU .436 1.357 1.008 4 4 8 99 99 LYS .659 1.119 .942 4 5 9 100 100 GLU .763 1.281 1.081 4 5 9 101 101 GLY .602 .000 .602 4 0 4 102 102 LYS .569 1.252 1.007 4 5 9 103 103 ILE .465 .532 .500 4 4 8 104 104 LEU .288 .398 .347 4 4 8 105 105 ASP .272 .895 .661 4 4 8 106 106 LYS .295 1.765 1.330 4 5 9 107 107 VAL .421 .764 .593 4 3 7 108 108 VAL .455 1.487 1.032 4 3 7 109 109 GLY .813 .000 .813 4 0 4 110 110 ALA .227 .221 .225 4 1 5 111 111 LYS .250 1.011 .772 4 5 9 112 112 LYS .243 .634 .500 4 5 9 113 113 ASP .492 .999 .788 4 4 8 114 114 GLU .424 1.346 1.042 4 5 9 115 115 LEU .313 .188 .258 4 4 8 116 116 GLN .372 1.887 1.428 4 5 9 117 117 SER .450 .570 .494 4 2 6 118 118 THR .416 .384 .403 4 3 7 119 119 ILE .412 .596 .512 4 4 8 120 120 ALA .528 .519 .526 4 1 5 121 121 LYS .561 1.297 1.036 4 5 9 122 122 HIS .564 .465 .507 4 6 10 123 123 LEU .608 1.893 1.406 4 4 8 124 124 ALA 1.119 2.064 1.415 3 1 4 ENDMDL Model RMS deviations: 1.8559 2.5612 2.2319 495 482 977 MODEL 18 1 1 MET 15.785 17.180 16.497 4 4 8 2 2 GLY 13.491 .000 13.491 4 0 4 3 3 HIS 11.122 10.700 10.871 4 6 10 4 4 HIS 9.033 10.346 9.842 4 6 10 5 5 HIS 7.210 5.506 6.244 4 6 10 6 6 HIS 5.595 6.434 6.112 4 6 10 7 7 HIS 4.187 4.695 4.499 4 6 10 8 8 HIS 3.034 4.182 3.765 4 6 10 9 9 LEU 2.371 4.696 3.720 4 4 8 10 10 GLU 1.698 2.937 2.464 4 5 9 11 11 MET 2.902 5.099 4.148 4 4 8 12 12 ALA 2.231 4.506 2.836 4 1 5 13 13 SER 2.314 2.896 2.523 4 2 6 14 14 GLU 1.525 3.093 2.520 4 5 9 15 15 GLU 1.020 3.512 2.704 4 5 9 16 16 GLY .907 .000 .907 4 0 4 17 17 GLN .856 1.324 1.140 4 5 9 18 18 VAL .750 .797 .771 4 3 7 19 19 ILE 1.022 1.586 1.334 4 4 8 20 20 ALA .840 .656 .807 4 1 5 21 21 CYS .943 .948 .945 4 2 6 22 22 HIS 1.119 .825 .954 4 6 10 23 23 THR 1.171 1.256 1.209 4 3 7 24 24 VAL 1.153 1.210 1.178 4 3 7 25 25 GLU 1.274 1.686 1.517 4 5 9 26 26 THR 1.160 1.283 1.214 4 3 7 27 27 TRP 1.005 1.351 1.262 4 10 14 28 28 ASN .981 1.379 1.197 4 4 8 29 29 GLU .905 1.282 1.130 4 5 9 30 30 GLN 1.034 3.193 2.478 4 5 9 31 31 LEU 1.021 1.380 1.214 4 4 8 32 32 GLN .744 1.392 1.150 4 5 9 33 33 LYS .760 2.788 2.139 4 5 9 34 34 ALA .987 1.244 1.044 4 1 5 35 35 ASN .905 1.181 1.052 4 4 8 36 36 GLU .678 1.768 1.393 4 5 9 37 37 SER .736 .730 .734 4 2 6 38 38 LYS .927 1.438 1.237 4 5 9 39 39 THR .859 .810 .839 4 3 7 40 40 LEU .853 .803 .829 4 4 8 41 41 VAL .859 .958 .903 4 3 7 42 42 VAL .885 .899 .891 4 3 7 43 43 VAL .885 1.029 .949 4 3 7 44 44 ASP .788 .973 .886 4 4 8 45 45 PHE .809 1.365 1.193 4 7 11 46 46 THR .528 .404 .479 4 3 7 47 47 ALA .525 .575 .535 4 1 5 48 48 SER .581 .622 .595 4 2 6 49 49 TRP .648 .708 .692 4 10 14 50 50 CYS .694 .933 .782 4 2 6 51 51 GLY .828 .000 .828 4 0 4 52 52 PRO .605 .769 .680 4 3 7 53 53 CYS .529 .809 .636 4 2 6 54 54 ARG .797 1.494 1.285 4 7 11 55 55 PHE .679 1.332 1.139 4 7 11 56 56 ILE .652 .572 .613 4 4 8 57 57 ALA .662 .700 .670 4 1 5 58 58 PRO .609 .613 .610 4 3 7 59 59 PHE .595 1.113 .958 4 7 11 60 60 PHE .621 .876 .793 4 7 11 61 61 ALA .564 .501 .552 4 1 5 62 62 ASP .650 .970 .826 4 4 8 63 63 LEU .749 2.672 1.963 4 4 8 64 64 ALA .968 1.125 1.002 4 1 5 65 65 LYS .899 1.840 1.497 4 5 9 66 66 LYS .843 1.982 1.580 4 5 9 67 67 LEU 1.148 2.111 1.699 4 4 8 68 68 PRO .883 .533 .753 4 3 7 69 69 ASN 1.066 3.362 2.494 4 4 8 70 70 VAL .853 .900 .874 4 3 7 71 71 LEU .874 1.239 1.072 4 4 8 72 72 PHE 1.008 1.418 1.284 4 7 11 73 73 LEU 1.053 1.164 1.110 4 4 8 74 74 LYS .870 2.096 1.666 4 5 9 75 75 VAL .928 1.035 .976 4 3 7 76 76 ASP .979 1.340 1.173 4 4 8 77 77 THR 1.096 1.087 1.092 4 3 7 78 78 ASP 1.021 1.447 1.252 4 4 8 79 79 GLU .843 2.465 1.921 4 5 9 80 80 LEU .690 1.155 .952 4 4 8 81 81 LYS .687 1.477 1.192 4 5 9 82 82 SER .836 1.067 .920 4 2 6 83 83 VAL .795 .863 .825 4 3 7 84 84 ALA .665 .540 .642 4 1 5 85 85 SER .777 .956 .841 4 2 6 86 86 ASP .951 .902 .927 4 4 8 87 87 TRP .920 1.214 1.138 4 10 14 88 88 ALA .793 1.106 .865 4 1 5 89 89 ILE .770 .898 .836 4 4 8 90 90 GLN .842 2.026 1.611 4 5 9 91 91 ALA .713 .722 .715 4 1 5 92 92 MET .819 .805 .812 4 4 8 93 93 PRO .851 .934 .888 4 3 7 94 94 THR .765 .858 .806 4 3 7 95 95 PHE .589 .874 .782 4 7 11 96 96 MET .608 .778 .698 4 4 8 97 97 PHE .604 1.138 .979 4 7 11 98 98 LEU .689 1.072 .901 4 4 8 99 99 LYS .753 1.215 1.035 4 5 9 100 100 GLU 1.037 1.438 1.275 4 5 9 101 101 GLY 1.138 .000 1.138 4 0 4 102 102 LYS .886 2.048 1.637 4 5 9 103 103 ILE .823 1.120 .983 4 4 8 104 104 LEU .581 .425 .509 4 4 8 105 105 ASP .578 .934 .776 4 4 8 106 106 LYS .698 1.863 1.465 4 5 9 107 107 VAL .756 .742 .750 4 3 7 108 108 VAL .834 1.107 .961 4 3 7 109 109 GLY .830 .000 .830 4 0 4 110 110 ALA .873 .984 .896 4 1 5 111 111 LYS .611 1.428 1.140 4 5 9 112 112 LYS .457 .889 .729 4 5 9 113 113 ASP .376 1.279 .943 4 4 8 114 114 GLU .407 1.413 1.088 4 5 9 115 115 LEU .353 .418 .387 4 4 8 116 116 GLN .381 .680 .567 4 5 9 117 117 SER .380 .599 .465 4 2 6 118 118 THR .348 .436 .388 4 3 7 119 119 ILE .413 .668 .555 4 4 8 120 120 ALA .503 .569 .517 4 1 5 121 121 LYS .430 1.131 .891 4 5 9 122 122 HIS .419 .321 .363 4 6 10 123 123 LEU .735 1.082 .925 4 4 8 124 124 ALA 1.071 .850 1.020 3 1 4 ENDMDL Model RMS deviations: 2.6190 2.9970 2.8119 495 482 977 MODEL 19 1 1 MET 20.595 22.665 21.655 4 4 8 2 2 GLY 16.399 .000 16.399 4 0 4 3 3 HIS 12.983 12.767 12.853 4 6 10 4 4 HIS 9.106 11.770 10.784 4 6 10 5 5 HIS 5.768 5.763 5.765 4 6 10 6 6 HIS 2.912 6.384 5.277 4 6 10 7 7 HIS 1.781 2.995 2.579 4 6 10 8 8 HIS 3.054 6.134 5.129 4 6 10 9 9 LEU 4.736 3.863 4.322 4 4 8 10 10 GLU 4.772 6.581 5.847 4 5 9 11 11 MET 7.103 9.464 8.367 4 4 8 12 12 ALA 7.674 6.817 7.510 4 1 5 13 13 SER 7.883 11.439 9.222 4 2 6 14 14 GLU 5.250 2.663 4.024 4 5 9 15 15 GLU 3.341 3.626 3.502 4 5 9 16 16 GLY 2.755 .000 2.755 4 0 4 17 17 GLN 2.602 3.765 3.299 4 5 9 18 18 VAL 2.394 2.790 2.571 4 3 7 19 19 ILE 2.265 2.753 2.520 4 4 8 20 20 ALA 2.349 2.591 2.399 4 1 5 21 21 CYS 2.289 1.956 2.184 4 2 6 22 22 HIS 2.623 2.975 2.839 4 6 10 23 23 THR 2.136 2.524 2.311 4 3 7 24 24 VAL 1.631 2.160 1.876 4 3 7 25 25 GLU 1.720 2.032 1.899 4 5 9 26 26 THR 1.812 2.281 2.026 4 3 7 27 27 TRP 1.344 .839 1.010 4 10 14 28 28 ASN 1.098 .747 .939 4 4 8 29 29 GLU 1.567 2.361 2.047 4 5 9 30 30 GLN 1.682 1.992 1.861 4 5 9 31 31 LEU 1.298 .860 1.101 4 4 8 32 32 GLN 1.441 3.325 2.658 4 5 9 33 33 LYS 2.034 3.181 2.731 4 5 9 34 34 ALA 1.936 1.762 1.902 4 1 5 35 35 ASN 1.802 1.337 1.587 4 4 8 36 36 GLU 2.255 2.831 2.591 4 5 9 37 37 SER 2.714 2.929 2.787 4 2 6 38 38 LYS 2.657 3.192 2.966 4 5 9 39 39 THR 2.304 2.596 2.434 4 3 7 40 40 LEU 2.177 2.429 2.307 4 4 8 41 41 VAL 1.562 1.278 1.447 4 3 7 42 42 VAL 1.153 1.548 1.337 4 3 7 43 43 VAL .445 .478 .459 4 3 7 44 44 ASP .702 1.043 .889 4 4 8 45 45 PHE 1.132 1.499 1.377 4 7 11 46 46 THR 2.861 2.552 2.733 4 3 7 47 47 ALA 3.970 4.558 4.094 4 1 5 48 48 SER 5.702 7.269 6.268 4 2 6 49 49 TRP 5.380 6.434 6.151 4 10 14 50 50 CYS 3.197 2.321 2.934 4 2 6 51 51 GLY 1.239 .000 1.239 4 0 4 52 52 PRO 1.582 1.893 1.722 4 3 7 53 53 CYS 2.038 2.084 2.053 4 2 6 54 54 ARG 1.394 1.449 1.429 4 7 11 55 55 PHE .693 1.368 1.169 4 7 11 56 56 ILE .672 .855 .769 4 4 8 57 57 ALA .763 .882 .788 4 1 5 58 58 PRO 1.225 1.137 1.188 4 3 7 59 59 PHE 1.206 1.855 1.649 4 7 11 60 60 PHE 1.251 1.040 1.122 4 7 11 61 61 ALA 1.480 1.447 1.473 4 1 5 62 62 ASP 1.574 1.438 1.508 4 4 8 63 63 LEU 1.621 1.536 1.579 4 4 8 64 64 ALA 1.867 1.787 1.851 4 1 5 65 65 LYS 2.244 3.116 2.763 4 5 9 66 66 LYS 2.382 2.676 2.550 4 5 9 67 67 LEU 2.757 2.560 2.660 4 4 8 68 68 PRO 3.509 3.269 3.408 4 3 7 69 69 ASN 3.088 3.417 3.257 4 4 8 70 70 VAL 3.104 3.047 3.080 4 3 7 71 71 LEU 2.351 2.885 2.632 4 4 8 72 72 PHE 1.851 2.439 2.243 4 7 11 73 73 LEU 1.245 1.714 1.498 4 4 8 74 74 LYS 1.569 3.052 2.504 4 5 9 75 75 VAL 1.635 1.368 1.526 4 3 7 76 76 ASP 2.436 3.064 2.768 4 4 8 77 77 THR 2.845 3.271 3.035 4 3 7 78 78 ASP 3.721 4.226 3.982 4 4 8 79 79 GLU 3.892 4.329 4.141 4 5 9 80 80 LEU 2.790 2.989 2.891 4 4 8 81 81 LYS 3.101 4.011 3.635 4 5 9 82 82 SER 2.721 2.304 2.589 4 2 6 83 83 VAL 1.993 1.545 1.815 4 3 7 84 84 ALA 2.399 2.664 2.454 4 1 5 85 85 SER 2.877 3.410 3.065 4 2 6 86 86 ASP 2.290 2.184 2.237 4 4 8 87 87 TRP 2.010 1.350 1.567 4 10 14 88 88 ALA 2.664 2.697 2.670 4 1 5 89 89 ILE 2.858 2.548 2.708 4 4 8 90 90 GLN 3.240 4.178 3.790 4 5 9 91 91 ALA 2.814 3.347 2.928 4 1 5 92 92 MET 2.088 2.860 2.504 4 4 8 93 93 PRO 1.268 1.014 1.166 4 3 7 94 94 THR 1.111 2.020 1.566 4 3 7 95 95 PHE 1.120 .961 1.022 4 7 11 96 96 MET 1.145 1.562 1.370 4 4 8 97 97 PHE 1.932 2.294 2.169 4 7 11 98 98 LEU 2.113 2.264 2.190 4 4 8 99 99 LYS 2.662 3.829 3.361 4 5 9 100 100 GLU 2.398 3.124 2.824 4 5 9 101 101 GLY 1.962 .000 1.962 4 0 4 102 102 LYS 2.453 4.071 3.447 4 5 9 103 103 ILE 2.748 2.489 2.622 4 4 8 104 104 LEU 3.051 3.261 3.158 4 4 8 105 105 ASP 2.513 2.884 2.705 4 4 8 106 106 LYS 2.383 2.920 2.695 4 5 9 107 107 VAL 1.988 2.292 2.124 4 3 7 108 108 VAL 1.991 2.109 2.042 4 3 7 109 109 GLY 1.709 .000 1.709 4 0 4 110 110 ALA 1.338 1.291 1.329 4 1 5 111 111 LYS 1.590 2.043 1.856 4 5 9 112 112 LYS 1.763 1.594 1.671 4 5 9 113 113 ASP 2.113 2.270 2.193 4 4 8 114 114 GLU 2.207 2.248 2.230 4 5 9 115 115 LEU 2.158 1.833 2.002 4 4 8 116 116 GLN 2.489 2.805 2.669 4 5 9 117 117 SER 2.638 2.627 2.634 4 2 6 118 118 THR 2.562 2.373 2.483 4 3 7 119 119 ILE 2.682 2.594 2.638 4 4 8 120 120 ALA 2.939 2.932 2.937 4 1 5 121 121 LYS 2.954 3.204 3.095 4 5 9 122 122 HIS 2.973 2.907 2.934 4 6 10 123 123 LEU 3.096 3.124 3.110 4 4 8 124 124 ALA 3.142 3.381 3.203 3 1 4 ENDMDL Model RMS deviations: 3.8745 4.2508 4.0645 495 482 977 MODEL 20 1 1 MET 14.672 16.342 15.529 4 4 8 2 2 GLY 12.098 .000 12.098 4 0 4 3 3 HIS 10.786 13.376 12.405 4 6 10 4 4 HIS 8.611 9.098 8.906 4 6 10 5 5 HIS 6.825 9.632 8.619 4 6 10 6 6 HIS 5.186 6.070 5.732 4 6 10 7 7 HIS 3.767 3.007 3.332 4 6 10 8 8 HIS 2.992 5.390 4.584 4 6 10 9 9 LEU 1.827 4.622 3.514 4 4 8 10 10 GLU 2.408 5.807 4.616 4 5 9 11 11 MET 1.899 4.716 3.595 4 4 8 12 12 ALA 2.424 4.686 3.016 4 1 5 13 13 SER 1.497 .417 1.246 4 2 6 14 14 GLU .731 1.644 1.319 4 5 9 15 15 GLU .926 1.403 1.214 4 5 9 16 16 GLY 1.079 .000 1.079 4 0 4 17 17 GLN 1.221 1.861 1.608 4 5 9 18 18 VAL 1.229 1.345 1.280 4 3 7 19 19 ILE 1.010 1.287 1.157 4 4 8 20 20 ALA .859 .921 .872 4 1 5 21 21 CYS .535 .491 .521 4 2 6 22 22 HIS .617 .935 .823 4 6 10 23 23 THR .646 .915 .773 4 3 7 24 24 VAL .825 1.453 1.137 4 3 7 25 25 GLU .950 2.851 2.217 4 5 9 26 26 THR .783 .875 .824 4 3 7 27 27 TRP .532 .589 .573 4 10 14 28 28 ASN .720 .854 .790 4 4 8 29 29 GLU .896 1.633 1.356 4 5 9 30 30 GLN .645 1.327 1.078 4 5 9 31 31 LEU .487 .367 .431 4 4 8 32 32 GLN .744 1.529 1.243 4 5 9 33 33 LYS .802 2.123 1.670 4 5 9 34 34 ALA .559 .512 .550 4 1 5 35 35 ASN .524 .995 .795 4 4 8 36 36 GLU .750 1.266 1.068 4 5 9 37 37 SER .787 .869 .815 4 2 6 38 38 LYS .578 .536 .555 4 5 9 39 39 THR .621 .791 .699 4 3 7 40 40 LEU .721 .904 .817 4 4 8 41 41 VAL .706 .588 .658 4 3 7 42 42 VAL .837 1.044 .931 4 3 7 43 43 VAL .869 .911 .887 4 3 7 44 44 ASP 1.004 1.361 1.196 4 4 8 45 45 PHE .997 1.267 1.176 4 7 11 46 46 THR 1.531 1.670 1.592 4 3 7 47 47 ALA 2.127 2.193 2.141 4 1 5 48 48 SER 3.088 3.616 3.274 4 2 6 49 49 TRP 2.757 3.838 3.563 4 10 14 50 50 CYS 1.565 1.705 1.613 4 2 6 51 51 GLY .816 .000 .816 4 0 4 52 52 PRO .931 1.055 .986 4 3 7 53 53 CYS .687 1.727 1.144 4 2 6 54 54 ARG .476 1.339 1.106 4 7 11 55 55 PHE .646 1.227 1.054 4 7 11 56 56 ILE .695 .864 .784 4 4 8 57 57 ALA .356 .288 .344 4 1 5 58 58 PRO .381 .330 .360 4 3 7 59 59 PHE .515 1.108 .937 4 7 11 60 60 PHE .497 1.955 1.588 4 7 11 61 61 ALA .519 .453 .507 4 1 5 62 62 ASP .674 1.016 .862 4 4 8 63 63 LEU .760 .867 .815 4 4 8 64 64 ALA .702 .718 .705 4 1 5 65 65 LYS .729 .788 .762 4 5 9 66 66 LYS .923 1.573 1.324 4 5 9 67 67 LEU 1.066 1.664 1.397 4 4 8 68 68 PRO 1.101 .472 .888 4 3 7 69 69 ASN .941 1.193 1.074 4 4 8 70 70 VAL 1.208 1.224 1.215 4 3 7 71 71 LEU 1.158 2.199 1.757 4 4 8 72 72 PHE 1.063 1.386 1.278 4 7 11 73 73 LEU .877 .856 .866 4 4 8 74 74 LYS .905 2.084 1.667 4 5 9 75 75 VAL .629 .413 .547 4 3 7 76 76 ASP .962 1.441 1.225 4 4 8 77 77 THR 1.175 1.883 1.520 4 3 7 78 78 ASP 1.685 1.973 1.835 4 4 8 79 79 GLU 1.695 2.728 2.326 4 5 9 80 80 LEU 1.383 1.484 1.435 4 4 8 81 81 LYS 1.452 2.291 1.963 4 5 9 82 82 SER 1.472 1.776 1.580 4 2 6 83 83 VAL 1.259 1.611 1.421 4 3 7 84 84 ALA .904 .891 .901 4 1 5 85 85 SER .966 1.100 1.013 4 2 6 86 86 ASP 1.142 2.079 1.677 4 4 8 87 87 TRP .643 .530 .565 4 10 14 88 88 ALA .835 .833 .835 4 1 5 89 89 ILE .944 .780 .866 4 4 8 90 90 GLN 1.406 2.483 2.075 4 5 9 91 91 ALA 1.131 1.204 1.146 4 1 5 92 92 MET 1.108 1.613 1.384 4 4 8 93 93 PRO 1.037 1.055 1.045 4 3 7 94 94 THR .913 2.181 1.586 4 3 7 95 95 PHE .810 1.226 1.093 4 7 11 96 96 MET .815 1.284 1.075 4 4 8 97 97 PHE .716 1.165 1.025 4 7 11 98 98 LEU .661 1.397 1.093 4 4 8 99 99 LYS .580 .931 .794 4 5 9 100 100 GLU .475 .833 .697 4 5 9 101 101 GLY .473 .000 .473 4 0 4 102 102 LYS .606 3.626 2.733 4 5 9 103 103 ILE .674 .720 .698 4 4 8 104 104 LEU .744 .707 .726 4 4 8 105 105 ASP .762 1.030 .906 4 4 8 106 106 LYS .754 2.736 2.100 4 5 9 107 107 VAL .661 .505 .599 4 3 7 108 108 VAL .663 1.780 1.268 4 3 7 109 109 GLY .721 .000 .721 4 0 4 110 110 ALA .789 .751 .781 4 1 5 111 111 LYS .843 1.228 1.074 4 5 9 112 112 LYS .884 1.374 1.182 4 5 9 113 113 ASP .935 1.009 .973 4 4 8 114 114 GLU .965 1.748 1.453 4 5 9 115 115 LEU .779 .586 .689 4 4 8 116 116 GLN .831 .643 .733 4 5 9 117 117 SER 1.001 1.010 1.004 4 2 6 118 118 THR .914 .835 .881 4 3 7 119 119 ILE .891 .793 .844 4 4 8 120 120 ALA 1.142 1.125 1.139 4 1 5 121 121 LYS 1.294 1.527 1.429 4 5 9 122 122 HIS 1.256 1.193 1.218 4 6 10 123 123 LEU 1.296 2.197 1.804 4 4 8 124 124 ALA 2.293 1.676 2.156 3 1 4 ENDMDL Model RMS deviations: 2.5195 3.2397 2.8973 495 482 977 ALL MODELS 1 1 MET 18.649 20.212 19.446 80 80 160 2 2 GLY 16.365 .000 16.365 80 0 80 3 3 HIS 14.146 14.804 14.544 80 120 200 4 4 HIS 12.344 13.396 12.985 80 120 200 5 5 HIS 10.270 11.123 10.790 80 120 200 6 6 HIS 8.611 9.661 9.255 80 120 200 7 7 HIS 6.921 8.280 7.765 80 120 200 8 8 HIS 5.151 6.614 6.071 80 120 200 9 9 LEU 3.773 5.127 4.501 80 80 160 10 10 GLU 3.014 4.869 4.148 80 100 180 11 11 MET 3.215 5.066 4.243 80 80 160 12 12 ALA 3.617 4.160 3.732 80 20 100 13 13 SER 3.830 5.065 4.281 80 40 120 14 14 GLU 3.587 4.227 3.955 80 100 180 15 15 GLU 2.987 3.913 3.531 80 100 180 16 16 GLY 2.637 .000 2.637 80 0 80 17 17 GLN 2.327 3.091 2.778 80 100 180 18 18 VAL 2.029 1.969 2.004 80 60 140 19 19 ILE 1.877 2.322 2.111 80 80 160 20 20 ALA 1.952 1.892 1.940 80 20 100 21 21 CYS 1.843 1.841 1.842 80 40 120 22 22 HIS 2.190 2.418 2.329 80 120 200 23 23 THR 2.090 2.429 2.242 80 60 140 24 24 VAL 2.021 2.203 2.101 80 60 140 25 25 GLU 2.231 3.035 2.707 80 100 180 26 26 THR 2.110 2.365 2.223 80 60 140 27 27 TRP 1.731 1.343 1.465 80 200 280 28 28 ASN 1.849 1.941 1.896 80 80 160 29 29 GLU 2.120 2.810 2.527 80 100 180 30 30 GLN 1.921 2.373 2.184 80 100 180 31 31 LEU 1.703 1.391 1.555 80 80 160 32 32 GLN 2.054 2.958 2.596 80 100 180 33 33 LYS 2.206 3.082 2.728 80 100 180 34 34 ALA 1.877 1.679 1.839 80 20 100 35 35 ASN 1.957 1.893 1.925 80 80 160 36 36 GLU 2.396 3.031 2.767 80 100 180 37 37 SER 2.363 2.539 2.423 80 40 120 38 38 LYS 2.049 2.451 2.281 80 100 180 39 39 THR 1.750 2.112 1.913 80 60 140 40 40 LEU 1.488 1.655 1.574 80 80 160 41 41 VAL 1.073 1.156 1.109 80 60 140 42 42 VAL .972 1.262 1.106 80 60 140 43 43 VAL .806 .848 .824 80 60 140 44 44 ASP 1.025 1.479 1.273 80 80 160 45 45 PHE 1.255 1.519 1.429 80 140 220 46 46 THR 1.713 1.727 1.719 80 60 140 47 47 ALA 2.228 2.374 2.258 80 20 100 48 48 SER 2.872 3.424 3.067 80 40 120 49 49 TRP 2.932 3.146 3.087 80 200 280 50 50 CYS 2.454 2.119 2.347 80 40 120 51 51 GLY 2.356 .000 2.356 80 0 80 52 52 PRO 2.110 2.357 2.219 80 60 140 53 53 CYS 1.793 1.921 1.837 80 40 120 54 54 ARG 1.944 3.118 2.750 80 140 220 55 55 PHE 2.004 2.568 2.378 80 140 220 56 56 ILE 1.706 1.611 1.659 80 80 160 57 57 ALA 1.776 1.798 1.781 80 20 100 58 58 PRO 2.101 2.195 2.142 80 60 140 59 59 PHE 1.963 2.332 2.205 80 140 220 60 60 PHE 1.725 1.693 1.705 80 140 220 61 61 ALA 2.080 2.130 2.090 80 20 100 62 62 ASP 2.333 2.764 2.558 80 80 160 63 63 LEU 2.102 1.957 2.031 80 80 160 64 64 ALA 2.239 2.097 2.211 80 20 100 65 65 LYS 2.761 3.567 3.234 80 100 180 66 66 LYS 2.676 3.154 2.951 80 100 180 67 67 LEU 2.437 3.013 2.740 80 80 160 68 68 PRO 2.955 3.530 3.214 80 60 140 69 69 ASN 2.389 2.781 2.592 80 80 160 70 70 VAL 1.985 1.815 1.914 80 60 140 71 71 LEU 1.680 2.248 1.984 80 80 160 72 72 PHE 1.539 1.918 1.789 80 140 220 73 73 LEU 1.268 1.502 1.390 80 80 160 74 74 LYS 1.391 2.475 2.065 80 100 180 75 75 VAL 1.309 1.237 1.279 80 60 140 76 76 ASP 1.684 2.141 1.926 80 80 160 77 77 THR 1.967 2.094 2.022 80 60 140 78 78 ASP 2.416 2.671 2.547 80 80 160 79 79 GLU 2.398 3.078 2.797 80 100 180 80 80 LEU 2.013 2.224 2.121 80 80 160 81 81 LYS 2.182 3.064 2.707 80 100 180 82 82 SER 2.201 2.574 2.332 80 40 120 83 83 VAL 1.891 1.825 1.863 80 60 140 84 84 ALA 1.867 1.839 1.861 80 20 100 85 85 SER 2.218 2.494 2.314 80 40 120 86 86 ASP 2.136 2.432 2.289 80 80 160 87 87 TRP 1.865 1.520 1.626 80 200 280 88 88 ALA 2.095 2.267 2.131 80 20 100 89 89 ILE 2.068 1.785 1.932 80 80 160 90 90 GLN 2.447 3.085 2.820 80 100 180 91 91 ALA 2.142 2.456 2.209 80 20 100 92 92 MET 1.984 2.041 2.012 80 80 160 93 93 PRO 1.616 1.741 1.670 80 60 140 94 94 THR 1.178 1.615 1.382 80 60 140 95 95 PHE .952 1.529 1.348 80 140 220 96 96 MET .687 1.305 1.043 80 80 160 97 97 PHE .793 1.447 1.249 80 140 220 98 98 LEU .977 1.512 1.272 80 80 160 99 99 LYS 1.343 1.967 1.718 80 100 180 100 100 GLU 1.547 2.071 1.856 80 100 180 101 101 GLY 1.318 .000 1.318 80 0 80 102 102 LYS 1.230 2.389 1.960 80 100 180 103 103 ILE 1.227 1.336 1.283 80 80 160 104 104 LEU 1.240 1.366 1.305 80 80 160 105 105 ASP 1.085 1.486 1.301 80 80 160 106 106 LYS 1.266 2.081 1.765 80 100 180 107 107 VAL 1.311 1.498 1.394 80 60 140 108 108 VAL 1.703 2.094 1.881 80 60 140 109 109 GLY 1.701 .000 1.701 80 0 80 110 110 ALA 1.942 1.935 1.941 80 20 100 111 111 LYS 1.942 2.727 2.410 80 100 180 112 112 LYS 2.184 2.765 2.523 80 100 180 113 113 ASP 2.200 2.727 2.477 80 80 160 114 114 GLU 1.862 2.107 2.002 80 100 180 115 115 LEU 1.744 1.712 1.728 80 80 160 116 116 GLN 1.969 2.782 2.454 80 100 180 117 117 SER 1.803 2.025 1.880 80 40 120 118 118 THR 1.551 1.370 1.476 80 60 140 119 119 ILE 1.812 2.044 1.931 80 80 160 120 120 ALA 1.957 2.095 1.986 80 20 100 121 121 LYS 1.732 1.791 1.765 80 100 180 122 122 HIS 1.839 1.549 1.671 80 120 200 123 123 LEU 2.121 2.541 2.341 80 80 160 124 124 ALA 2.469 2.469 2.469 60 20 80 ENDMDL Overall RMS deviation: 3.7193 4.2530 3.9915 9900 9640 19540