MODEL 1 1 1 MET 15.037 15.829 15.438 4 4 8 2 2 GLY 11.816 .000 11.816 4 0 4 3 3 HIS 11.245 14.308 13.168 4 6 10 4 4 HIS 9.681 13.301 11.985 4 6 10 5 5 HIS 7.497 8.207 7.931 4 6 10 6 6 HIS 5.745 4.806 5.202 4 6 10 7 7 HIS 5.463 6.633 6.192 4 6 10 8 8 HIS 4.437 5.732 5.253 4 6 10 9 9 LEU 2.938 4.417 3.751 4 4 8 10 10 GLU 3.120 3.433 3.298 4 5 9 11 11 MET 2.641 3.639 3.180 4 4 8 12 12 ALA 1.769 2.179 1.858 4 1 5 13 13 SER 1.810 2.360 2.010 4 2 6 14 14 GLU 1.648 1.607 1.625 4 5 9 15 15 GLU 2.256 3.552 3.045 4 5 9 16 16 GLY 2.975 .000 2.975 4 0 4 17 17 GLN 2.640 3.455 3.119 4 5 9 18 18 VAL 2.701 2.573 2.646 4 3 7 19 19 ILE 2.450 2.425 2.438 4 4 8 20 20 ALA 2.518 2.459 2.506 4 1 5 21 21 CYS 2.392 2.525 2.437 4 2 6 22 22 HIS 2.240 1.867 2.025 4 6 10 23 23 THR 2.627 3.137 2.857 4 3 7 24 24 VAL 2.625 2.840 2.719 4 3 7 25 25 GLU 2.946 2.603 2.761 4 5 9 26 26 THR 2.595 2.772 2.672 4 3 7 27 27 TRP 2.072 1.456 1.655 4 10 14 28 28 ASN 2.488 3.122 2.823 4 4 8 29 29 GLU 2.865 3.635 3.315 4 5 9 30 30 GLN 2.382 2.710 2.570 4 5 9 31 31 LEU 1.977 1.456 1.736 4 4 8 32 32 GLN 2.506 3.664 3.201 4 5 9 33 33 LYS 2.812 2.755 2.780 4 5 9 34 34 ALA 2.074 1.657 1.998 4 1 5 35 35 ASN 2.103 2.395 2.254 4 4 8 36 36 GLU 2.790 4.237 3.665 4 5 9 37 37 SER 2.802 3.119 2.911 4 2 6 38 38 LYS 2.254 1.979 2.105 4 5 9 39 39 THR 1.834 2.252 2.024 4 3 7 40 40 LEU 1.473 1.781 1.634 4 4 8 41 41 VAL 1.020 .980 1.003 4 3 7 42 42 VAL 1.060 1.284 1.161 4 3 7 43 43 VAL .583 .714 .643 4 3 7 44 44 ASP .608 .944 .794 4 4 8 45 45 PHE .394 .987 .823 4 7 11 46 46 THR .662 1.186 .924 4 3 7 47 47 ALA 1.221 1.485 1.278 4 1 5 48 48 SER 1.407 1.690 1.507 4 2 6 49 49 TRP 1.433 2.323 2.108 4 10 14 50 50 CYS .997 1.250 1.088 4 2 6 51 51 GLY .844 .000 .844 4 0 4 52 52 PRO 1.004 1.492 1.237 4 3 7 53 53 CYS .500 .915 .668 4 2 6 54 54 ARG .643 1.719 1.425 4 7 11 55 55 PHE 1.212 2.295 1.971 4 7 11 56 56 ILE 1.442 1.756 1.606 4 4 8 57 57 ALA 1.435 1.247 1.400 4 1 5 58 58 PRO 1.642 1.519 1.590 4 3 7 59 59 PHE 1.728 2.073 1.955 4 7 11 60 60 PHE 1.633 1.585 1.602 4 7 11 61 61 ALA 1.743 1.635 1.722 4 1 5 62 62 ASP 1.950 2.159 2.057 4 4 8 63 63 LEU 2.053 2.028 2.041 4 4 8 64 64 ALA 2.135 1.889 2.089 4 1 5 65 65 LYS 2.563 3.135 2.895 4 5 9 66 66 LYS 2.925 3.710 3.384 4 5 9 67 67 LEU 2.833 2.970 2.902 4 4 8 68 68 PRO 2.883 3.004 2.935 4 3 7 69 69 ASN 2.856 4.767 3.929 4 4 8 70 70 VAL 2.360 2.152 2.273 4 3 7 71 71 LEU 1.799 2.201 2.010 4 4 8 72 72 PHE 1.891 2.385 2.218 4 7 11 73 73 LEU 1.531 1.634 1.583 4 4 8 74 74 LYS 1.720 2.640 2.277 4 5 9 75 75 VAL 1.108 1.492 1.287 4 3 7 76 76 ASP 1.499 1.626 1.564 4 4 8 77 77 THR 1.678 1.411 1.569 4 3 7 78 78 ASP 2.100 2.206 2.154 4 4 8 79 79 GLU 2.268 2.336 2.306 4 5 9 80 80 LEU 1.937 2.209 2.077 4 4 8 81 81 LYS 2.641 3.177 2.951 4 5 9 82 82 SER 2.756 3.371 2.975 4 2 6 83 83 VAL 1.839 1.917 1.873 4 3 7 84 84 ALA 1.702 1.758 1.713 4 1 5 85 85 SER 2.271 2.884 2.492 4 2 6 86 86 ASP 2.092 2.477 2.293 4 4 8 87 87 TRP 1.415 1.054 1.169 4 10 14 88 88 ALA 1.793 2.237 1.890 4 1 5 89 89 ILE 1.595 1.582 1.589 4 4 8 90 90 GLN 1.663 2.063 1.896 4 5 9 91 91 ALA 1.513 1.553 1.521 4 1 5 92 92 MET .875 1.377 1.154 4 4 8 93 93 PRO .712 .615 .672 4 3 7 94 94 THR .512 .890 .700 4 3 7 95 95 PHE .554 .915 .803 4 7 11 96 96 MET .464 1.031 .799 4 4 8 97 97 PHE .569 1.201 1.017 4 7 11 98 98 LEU .399 .911 .703 4 4 8 99 99 LYS .339 1.327 1.015 4 5 9 100 100 GLU 1.078 1.415 1.277 4 5 9 101 101 GLY 1.307 .000 1.307 4 0 4 102 102 LYS .744 2.988 2.281 4 5 9 103 103 ILE .871 1.199 1.048 4 4 8 104 104 LEU 1.132 .992 1.064 4 4 8 105 105 ASP 1.104 1.504 1.319 4 4 8 106 106 LYS 1.087 1.962 1.632 4 5 9 107 107 VAL 1.208 1.431 1.308 4 3 7 108 108 VAL 1.833 1.976 1.896 4 3 7 109 109 GLY 1.871 .000 1.871 4 0 4 110 110 ALA 2.250 2.188 2.237 4 1 5 111 111 LYS 2.238 3.859 3.241 4 5 9 112 112 LYS 2.611 2.827 2.733 4 5 9 113 113 ASP 2.575 2.834 2.708 4 4 8 114 114 GLU 2.283 2.574 2.449 4 5 9 115 115 LEU 1.898 1.363 1.652 4 4 8 116 116 GLN 2.224 3.630 3.085 4 5 9 117 117 SER 2.416 2.637 2.492 4 2 6 118 118 THR 1.878 1.641 1.780 4 3 7 119 119 ILE 1.972 1.918 1.945 4 4 8 120 120 ALA 2.489 2.766 2.547 4 1 5 121 121 LYS 2.257 2.255 2.256 4 5 9 122 122 HIS 1.942 1.395 1.636 4 6 10 123 123 LEU 2.519 2.134 2.334 4 4 8 124 124 ALA 2.982 3.106 3.013 3 1 4 ENDMDL Model RMS deviations: 3.0833 3.7376 3.4218 495 482 977 MODEL 2 1 1 MET 8.664 11.064 9.937 4 4 8 2 2 GLY 9.648 .000 9.648 4 0 4 3 3 HIS 8.566 8.244 8.374 4 6 10 4 4 HIS 7.986 11.158 10.010 4 6 10 5 5 HIS 8.319 10.723 9.832 4 6 10 6 6 HIS 6.278 9.125 8.107 4 6 10 7 7 HIS 5.281 7.214 6.510 4 6 10 8 8 HIS 3.793 7.620 6.372 4 6 10 9 9 LEU 3.067 2.404 2.756 4 4 8 10 10 GLU 3.240 6.159 5.073 4 5 9 11 11 MET 2.982 1.603 2.394 4 4 8 12 12 ALA 2.965 3.770 3.143 4 1 5 13 13 SER 4.031 6.030 4.791 4 2 6 14 14 GLU 2.523 2.921 2.751 4 5 9 15 15 GLU 1.012 2.734 2.146 4 5 9 16 16 GLY 1.940 .000 1.940 4 0 4 17 17 GLN 2.212 2.977 2.664 4 5 9 18 18 VAL 1.823 1.744 1.790 4 3 7 19 19 ILE 1.686 1.620 1.653 4 4 8 20 20 ALA 1.411 1.335 1.396 4 1 5 21 21 CYS 1.263 1.423 1.318 4 2 6 22 22 HIS .801 .981 .913 4 6 10 23 23 THR 1.342 1.578 1.448 4 3 7 24 24 VAL 2.050 2.331 2.175 4 3 7 25 25 GLU 2.464 5.490 4.410 4 5 9 26 26 THR 2.073 2.097 2.083 4 3 7 27 27 TRP 1.843 1.256 1.448 4 10 14 28 28 ASN 2.458 3.057 2.774 4 4 8 29 29 GLU 2.570 3.210 2.943 4 5 9 30 30 GLN 2.524 2.467 2.492 4 5 9 31 31 LEU 2.745 2.626 2.686 4 4 8 32 32 GLN 2.932 4.422 3.832 4 5 9 33 33 LYS 2.943 3.021 2.986 4 5 9 34 34 ALA 3.009 2.813 2.971 4 1 5 35 35 ASN 3.238 3.345 3.292 4 4 8 36 36 GLU 3.430 4.752 4.216 4 5 9 37 37 SER 3.255 3.354 3.288 4 2 6 38 38 LYS 2.773 4.898 4.092 4 5 9 39 39 THR 2.153 2.286 2.211 4 3 7 40 40 LEU 1.771 1.918 1.846 4 4 8 41 41 VAL 1.303 1.344 1.321 4 3 7 42 42 VAL .801 .969 .877 4 3 7 43 43 VAL .330 .388 .356 4 3 7 44 44 ASP .211 .840 .613 4 4 8 45 45 PHE .134 .841 .676 4 7 11 46 46 THR .267 .697 .499 4 3 7 47 47 ALA .240 .412 .283 4 1 5 48 48 SER .783 1.362 1.014 4 2 6 49 49 TRP 1.270 1.045 1.114 4 10 14 50 50 CYS 1.180 1.389 1.254 4 2 6 51 51 GLY 1.873 .000 1.873 4 0 4 52 52 PRO 1.480 2.395 1.926 4 3 7 53 53 CYS .663 1.067 .820 4 2 6 54 54 ARG 1.626 3.962 3.309 4 7 11 55 55 PHE 2.042 2.939 2.648 4 7 11 56 56 ILE 1.571 1.282 1.434 4 4 8 57 57 ALA 1.776 1.826 1.786 4 1 5 58 58 PRO 2.252 2.561 2.389 4 3 7 59 59 PHE 1.689 1.556 1.606 4 7 11 60 60 PHE 1.503 1.340 1.402 4 7 11 61 61 ALA 1.999 2.282 2.059 4 1 5 62 62 ASP 1.791 2.015 1.907 4 4 8 63 63 LEU 1.456 .958 1.232 4 4 8 64 64 ALA 1.793 1.918 1.818 4 1 5 65 65 LYS 1.996 2.462 2.267 4 5 9 66 66 LYS 1.699 1.970 1.854 4 5 9 67 67 LEU 1.509 1.168 1.349 4 4 8 68 68 PRO 1.721 1.598 1.669 4 3 7 69 69 ASN 1.711 2.545 2.168 4 4 8 70 70 VAL 1.671 1.674 1.673 4 3 7 71 71 LEU 1.476 1.891 1.696 4 4 8 72 72 PHE 1.278 1.547 1.455 4 7 11 73 73 LEU 1.007 1.489 1.271 4 4 8 74 74 LYS 1.194 1.499 1.372 4 5 9 75 75 VAL .645 .798 .714 4 3 7 76 76 ASP .559 .897 .748 4 4 8 77 77 THR .834 .869 .849 4 3 7 78 78 ASP .826 .865 .846 4 4 8 79 79 GLU .982 1.261 1.145 4 5 9 80 80 LEU 1.239 1.579 1.419 4 4 8 81 81 LYS 1.635 2.588 2.216 4 5 9 82 82 SER 2.087 1.798 1.996 4 2 6 83 83 VAL 1.937 1.861 1.905 4 3 7 84 84 ALA 1.837 1.459 1.767 4 1 5 85 85 SER 2.268 2.136 2.225 4 2 6 86 86 ASP 2.687 3.375 3.050 4 4 8 87 87 TRP 2.138 1.846 1.934 4 10 14 88 88 ALA 2.114 2.565 2.211 4 1 5 89 89 ILE 2.126 1.559 1.864 4 4 8 90 90 GLN 2.138 3.338 2.867 4 5 9 91 91 ALA 1.572 1.624 1.583 4 1 5 92 92 MET 1.042 .910 .978 4 4 8 93 93 PRO .699 .759 .725 4 3 7 94 94 THR .413 .660 .533 4 3 7 95 95 PHE .188 1.563 1.252 4 7 11 96 96 MET .520 1.712 1.265 4 4 8 97 97 PHE .881 1.209 1.101 4 7 11 98 98 LEU 1.354 2.093 1.762 4 4 8 99 99 LYS 1.977 2.478 2.269 4 5 9 100 100 GLU 2.532 2.704 2.629 4 5 9 101 101 GLY 2.423 .000 2.423 4 0 4 102 102 LYS 2.054 3.791 3.140 4 5 9 103 103 ILE 1.571 2.154 1.885 4 4 8 104 104 LEU 1.005 .922 .964 4 4 8 105 105 ASP .757 .982 .877 4 4 8 106 106 LYS .605 1.168 .959 4 5 9 107 107 VAL .546 .674 .604 4 3 7 108 108 VAL 1.016 1.175 1.087 4 3 7 109 109 GLY 1.035 .000 1.035 4 0 4 110 110 ALA 1.404 1.177 1.361 4 1 5 111 111 LYS 1.613 2.011 1.845 4 5 9 112 112 LYS 2.145 3.331 2.865 4 5 9 113 113 ASP 2.029 2.538 2.298 4 4 8 114 114 GLU 1.475 1.840 1.688 4 5 9 115 115 LEU 1.300 1.308 1.304 4 4 8 116 116 GLN 1.531 3.130 2.547 4 5 9 117 117 SER 1.049 1.142 1.080 4 2 6 118 118 THR .723 .593 .670 4 3 7 119 119 ILE 1.052 1.794 1.471 4 4 8 120 120 ALA .910 1.024 .934 4 1 5 121 121 LYS .615 2.943 2.232 4 5 9 122 122 HIS 1.034 .635 .818 4 6 10 123 123 LEU 1.423 2.258 1.887 4 4 8 124 124 ALA 2.357 2.358 2.357 3 1 4 ENDMDL Model RMS deviations: 2.6105 3.5294 3.0981 495 482 977 MODEL 3 1 1 MET 12.015 13.804 12.941 4 4 8 2 2 GLY 9.025 .000 9.025 4 0 4 3 3 HIS 6.084 9.170 8.078 4 6 10 4 4 HIS 4.436 6.690 5.893 4 6 10 5 5 HIS 4.984 7.188 6.398 4 6 10 6 6 HIS 3.376 4.196 3.889 4 6 10 7 7 HIS 3.653 7.601 6.325 4 6 10 8 8 HIS 3.768 6.444 5.531 4 6 10 9 9 LEU 2.854 2.243 2.567 4 4 8 10 10 GLU 3.189 6.713 5.437 4 5 9 11 11 MET 3.980 6.182 5.199 4 4 8 12 12 ALA 2.670 1.908 2.536 4 1 5 13 13 SER 3.348 4.857 3.916 4 2 6 14 14 GLU 3.422 3.859 3.671 4 5 9 15 15 GLU 2.536 2.328 2.423 4 5 9 16 16 GLY 2.170 .000 2.170 4 0 4 17 17 GLN 1.936 3.673 3.027 4 5 9 18 18 VAL 1.045 .980 1.017 4 3 7 19 19 ILE .802 1.218 1.031 4 4 8 20 20 ALA .808 .878 .822 4 1 5 21 21 CYS .796 .656 .752 4 2 6 22 22 HIS .754 .889 .837 4 6 10 23 23 THR .870 1.047 .950 4 3 7 24 24 VAL .961 1.564 1.255 4 3 7 25 25 GLU .997 2.276 1.822 4 5 9 26 26 THR .975 .890 .940 4 3 7 27 27 TRP .988 1.097 1.067 4 10 14 28 28 ASN 1.022 1.247 1.140 4 4 8 29 29 GLU .984 1.071 1.033 4 5 9 30 30 GLN 1.050 1.306 1.199 4 5 9 31 31 LEU 1.153 1.020 1.089 4 4 8 32 32 GLN 1.288 2.689 2.180 4 5 9 33 33 LYS 1.290 1.174 1.227 4 5 9 34 34 ALA 1.304 .958 1.242 4 1 5 35 35 ASN 1.653 1.922 1.793 4 4 8 36 36 GLU 1.969 1.856 1.907 4 5 9 37 37 SER 1.681 1.863 1.744 4 2 6 38 38 LYS 1.042 2.481 1.976 4 5 9 39 39 THR .762 .961 .853 4 3 7 40 40 LEU .738 1.014 .887 4 4 8 41 41 VAL .663 .795 .723 4 3 7 42 42 VAL .865 1.899 1.405 4 3 7 43 43 VAL .541 .741 .635 4 3 7 44 44 ASP .474 1.292 .973 4 4 8 45 45 PHE .780 1.198 1.065 4 7 11 46 46 THR 1.195 1.595 1.381 4 3 7 47 47 ALA 1.160 1.072 1.143 4 1 5 48 48 SER 1.305 1.926 1.540 4 2 6 49 49 TRP 1.321 1.437 1.405 4 10 14 50 50 CYS 1.436 1.539 1.471 4 2 6 51 51 GLY 1.274 .000 1.274 4 0 4 52 52 PRO 1.251 1.220 1.238 4 3 7 53 53 CYS 1.501 1.564 1.523 4 2 6 54 54 ARG 1.493 3.965 3.289 4 7 11 55 55 PHE 1.257 1.593 1.480 4 7 11 56 56 ILE 1.277 1.233 1.255 4 4 8 57 57 ALA 1.356 1.438 1.373 4 1 5 58 58 PRO 1.480 1.549 1.510 4 3 7 59 59 PHE 1.375 1.834 1.682 4 7 11 60 60 PHE 1.051 1.065 1.060 4 7 11 61 61 ALA 1.202 1.275 1.217 4 1 5 62 62 ASP 1.542 2.196 1.897 4 4 8 63 63 LEU 1.323 1.713 1.530 4 4 8 64 64 ALA 1.091 .784 1.036 4 1 5 65 65 LYS 1.525 2.084 1.856 4 5 9 66 66 LYS 1.819 3.950 3.184 4 5 9 67 67 LEU 1.610 1.733 1.673 4 4 8 68 68 PRO 1.942 2.051 1.990 4 3 7 69 69 ASN 1.494 2.352 1.970 4 4 8 70 70 VAL 1.066 .910 1.002 4 3 7 71 71 LEU .859 1.251 1.073 4 4 8 72 72 PHE .592 1.273 1.076 4 7 11 73 73 LEU .427 .706 .583 4 4 8 74 74 LYS .506 1.034 .841 4 5 9 75 75 VAL .405 .313 .368 4 3 7 76 76 ASP .449 1.014 .784 4 4 8 77 77 THR .576 .703 .634 4 3 7 78 78 ASP .834 1.161 1.011 4 4 8 79 79 GLU 1.023 1.796 1.503 4 5 9 80 80 LEU 1.077 1.373 1.234 4 4 8 81 81 LYS 1.143 2.080 1.728 4 5 9 82 82 SER 1.126 1.275 1.178 4 2 6 83 83 VAL 1.194 1.109 1.159 4 3 7 84 84 ALA 1.351 1.215 1.325 4 1 5 85 85 SER 1.677 1.515 1.625 4 2 6 86 86 ASP 1.889 1.971 1.930 4 4 8 87 87 TRP 1.985 1.854 1.893 4 10 14 88 88 ALA 2.268 2.299 2.274 4 1 5 89 89 ILE 1.296 .867 1.103 4 4 8 90 90 GLN 1.857 3.535 2.911 4 5 9 91 91 ALA 1.252 1.278 1.257 4 1 5 92 92 MET 1.059 1.368 1.223 4 4 8 93 93 PRO .769 .865 .811 4 3 7 94 94 THR .552 .672 .606 4 3 7 95 95 PHE .319 1.541 1.244 4 7 11 96 96 MET .294 1.221 .888 4 4 8 97 97 PHE .338 .822 .687 4 7 11 98 98 LEU .662 1.342 1.058 4 4 8 99 99 LYS .882 1.270 1.114 4 5 9 100 100 GLU 1.249 1.862 1.619 4 5 9 101 101 GLY 1.281 .000 1.281 4 0 4 102 102 LYS .976 1.693 1.420 4 5 9 103 103 ILE .826 .844 .835 4 4 8 104 104 LEU .500 .437 .469 4 4 8 105 105 ASP .317 .960 .715 4 4 8 106 106 LYS .434 1.457 1.124 4 5 9 107 107 VAL .519 .584 .548 4 3 7 108 108 VAL .748 .846 .791 4 3 7 109 109 GLY .857 .000 .857 4 0 4 110 110 ALA 1.187 1.357 1.222 4 1 5 111 111 LYS .963 1.560 1.328 4 5 9 112 112 LYS 1.212 2.962 2.351 4 5 9 113 113 ASP .906 .998 .953 4 4 8 114 114 GLU .887 1.774 1.449 4 5 9 115 115 LEU .922 .999 .961 4 4 8 116 116 GLN 1.007 1.178 1.105 4 5 9 117 117 SER .844 1.034 .912 4 2 6 118 118 THR .525 .567 .543 4 3 7 119 119 ILE .759 1.307 1.069 4 4 8 120 120 ALA .892 1.043 .924 4 1 5 121 121 LYS .664 1.181 .985 4 5 9 122 122 HIS .610 .437 .513 4 6 10 123 123 LEU 1.056 2.436 1.877 4 4 8 124 124 ALA 1.401 2.034 1.583 3 1 4 ENDMDL Model RMS deviations: 2.1309 2.9778 2.5836 495 482 977 MODEL 4 1 1 MET 20.711 22.721 21.739 4 4 8 2 2 GLY 17.106 .000 17.106 4 0 4 3 3 HIS 15.534 16.624 16.197 4 6 10 4 4 HIS 15.107 18.067 16.945 4 6 10 5 5 HIS 12.042 12.893 12.560 4 6 10 6 6 HIS 9.076 10.989 10.267 4 6 10 7 7 HIS 5.747 4.885 5.247 4 6 10 8 8 HIS 4.117 7.253 6.192 4 6 10 9 9 LEU 3.089 3.623 3.366 4 4 8 10 10 GLU 2.662 5.058 4.167 4 5 9 11 11 MET 4.340 6.769 5.686 4 4 8 12 12 ALA 2.429 2.311 2.406 4 1 5 13 13 SER 3.419 4.170 3.686 4 2 6 14 14 GLU 4.776 5.408 5.137 4 5 9 15 15 GLU 5.108 5.365 5.252 4 5 9 16 16 GLY 5.417 .000 5.417 4 0 4 17 17 GLN 4.708 4.681 4.693 4 5 9 18 18 VAL 4.025 3.502 3.809 4 3 7 19 19 ILE 3.903 4.718 4.330 4 4 8 20 20 ALA 4.262 3.882 4.189 4 1 5 21 21 CYS 4.287 3.220 3.964 4 2 6 22 22 HIS 5.908 7.192 6.708 4 6 10 23 23 THR 4.879 5.555 5.180 4 3 7 24 24 VAL 3.771 4.089 3.911 4 3 7 25 25 GLU 3.658 4.985 4.444 4 5 9 26 26 THR 3.591 4.554 4.032 4 3 7 27 27 TRP 2.651 2.039 2.231 4 10 14 28 28 ASN 2.404 2.703 2.558 4 4 8 29 29 GLU 2.899 3.888 3.483 4 5 9 30 30 GLN 2.501 3.277 2.957 4 5 9 31 31 LEU 1.644 .985 1.355 4 4 8 32 32 GLN 2.012 2.434 2.256 4 5 9 33 33 LYS 2.795 4.017 3.527 4 5 9 34 34 ALA 2.554 2.282 2.502 4 1 5 35 35 ASN 2.176 1.682 1.945 4 4 8 36 36 GLU 2.931 4.132 3.647 4 5 9 37 37 SER 3.765 3.999 3.844 4 2 6 38 38 LYS 3.644 4.075 3.889 4 5 9 39 39 THR 3.248 3.716 3.456 4 3 7 40 40 LEU 3.124 4.455 3.847 4 4 8 41 41 VAL 2.217 1.840 2.064 4 3 7 42 42 VAL 1.921 2.466 2.171 4 3 7 43 43 VAL .842 .979 .904 4 3 7 44 44 ASP .957 1.205 1.088 4 4 8 45 45 PHE 1.387 1.616 1.536 4 7 11 46 46 THR 2.785 1.680 2.375 4 3 7 47 47 ALA 3.523 4.393 3.713 4 1 5 48 48 SER 4.757 5.311 4.949 4 2 6 49 49 TRP 5.181 5.857 5.672 4 10 14 50 50 CYS 3.830 3.210 3.635 4 2 6 51 51 GLY 2.903 .000 2.903 4 0 4 52 52 PRO 1.478 2.057 1.750 4 3 7 53 53 CYS 1.887 2.078 1.953 4 2 6 54 54 ARG 2.910 3.691 3.428 4 7 11 55 55 PHE 2.426 2.288 2.339 4 7 11 56 56 ILE 2.228 1.532 1.912 4 4 8 57 57 ALA 3.029 3.032 3.029 4 1 5 58 58 PRO 3.951 3.839 3.903 4 3 7 59 59 PHE 3.670 3.891 3.812 4 7 11 60 60 PHE 3.282 2.427 2.769 4 7 11 61 61 ALA 4.217 4.258 4.225 4 1 5 62 62 ASP 4.668 5.063 4.870 4 4 8 63 63 LEU 4.285 3.569 3.943 4 4 8 64 64 ALA 4.488 4.160 4.424 4 1 5 65 65 LYS 5.465 6.489 6.055 4 5 9 66 66 LYS 5.444 7.334 6.562 4 5 9 67 67 LEU 4.900 4.987 4.943 4 4 8 68 68 PRO 5.230 5.127 5.186 4 3 7 69 69 ASN 5.382 7.141 6.323 4 4 8 70 70 VAL 4.573 4.359 4.483 4 3 7 71 71 LEU 3.438 3.464 3.451 4 4 8 72 72 PHE 3.258 3.808 3.618 4 7 11 73 73 LEU 2.434 2.662 2.550 4 4 8 74 74 LYS 2.528 1.961 2.230 4 5 9 75 75 VAL 2.413 2.359 2.390 4 3 7 76 76 ASP 3.715 4.459 4.104 4 4 8 77 77 THR 4.231 3.555 3.955 4 3 7 78 78 ASP 5.340 5.750 5.549 4 4 8 79 79 GLU 5.528 5.762 5.659 4 5 9 80 80 LEU 4.690 4.626 4.658 4 4 8 81 81 LYS 5.289 6.726 6.129 4 5 9 82 82 SER 5.301 5.966 5.532 4 2 6 83 83 VAL 4.141 3.636 3.933 4 3 7 84 84 ALA 4.342 4.394 4.353 4 1 5 85 85 SER 5.224 5.685 5.382 4 2 6 86 86 ASP 4.665 4.415 4.542 4 4 8 87 87 TRP 4.044 2.629 3.100 4 10 14 88 88 ALA 4.808 5.240 4.898 4 1 5 89 89 ILE 4.296 3.181 3.780 4 4 8 90 90 GLN 4.569 5.055 4.845 4 5 9 91 91 ALA 3.704 4.129 3.793 4 1 5 92 92 MET 2.869 4.096 3.536 4 4 8 93 93 PRO 1.497 1.039 1.320 4 3 7 94 94 THR 1.042 2.049 1.556 4 3 7 95 95 PHE .993 .880 .923 4 7 11 96 96 MET 1.071 1.680 1.409 4 4 8 97 97 PHE 1.931 2.721 2.464 4 7 11 98 98 LEU 2.131 1.297 1.764 4 4 8 99 99 LYS 2.578 4.529 3.788 4 5 9 100 100 GLU 2.050 3.793 3.140 4 5 9 101 101 GLY 1.085 .000 1.085 4 0 4 102 102 LYS 1.970 3.812 3.130 4 5 9 103 103 ILE 2.901 2.704 2.804 4 4 8 104 104 LEU 3.727 3.975 3.853 4 4 8 105 105 ASP 3.105 3.984 3.572 4 4 8 106 106 LYS 3.055 2.852 2.944 4 5 9 107 107 VAL 2.302 2.710 2.485 4 3 7 108 108 VAL 2.562 3.385 2.943 4 3 7 109 109 GLY 1.860 .000 1.860 4 0 4 110 110 ALA 1.456 .729 1.342 4 1 5 111 111 LYS 2.738 4.346 3.719 4 5 9 112 112 LYS 3.853 4.395 4.163 4 5 9 113 113 ASP 4.759 6.352 5.612 4 4 8 114 114 GLU 4.031 4.244 4.150 4 5 9 115 115 LEU 3.546 2.602 3.110 4 4 8 116 116 GLN 4.415 6.680 5.784 4 5 9 117 117 SER 4.818 5.631 5.103 4 2 6 118 118 THR 4.252 3.809 4.068 4 3 7 119 119 ILE 4.470 4.075 4.277 4 4 8 120 120 ALA 5.286 5.594 5.349 4 1 5 121 121 LYS 5.095 5.032 5.060 4 5 9 122 122 HIS 4.626 4.065 4.298 4 6 10 123 123 LEU 5.515 6.445 5.998 4 4 8 124 124 ALA 5.282 4.916 5.193 3 1 4 ENDMDL Model RMS deviations: 4.9900 5.6820 5.3426 495 482 977 MODEL 5 1 1 MET 11.972 15.061 13.604 4 4 8 2 2 GLY 8.580 .000 8.580 4 0 4 3 3 HIS 6.253 5.940 6.067 4 6 10 4 4 HIS 5.315 4.814 5.021 4 6 10 5 5 HIS 6.867 10.207 9.020 4 6 10 6 6 HIS 5.872 4.354 5.017 4 6 10 7 7 HIS 6.221 9.266 8.185 4 6 10 8 8 HIS 4.610 5.701 5.292 4 6 10 9 9 LEU 6.059 6.541 6.304 4 4 8 10 10 GLU 7.928 8.942 8.506 4 5 9 11 11 MET 6.207 9.497 8.023 4 4 8 12 12 ALA 3.188 4.688 3.540 4 1 5 13 13 SER 1.787 3.654 2.565 4 2 6 14 14 GLU 1.812 2.465 2.199 4 5 9 15 15 GLU 2.366 3.893 3.303 4 5 9 16 16 GLY 2.611 .000 2.611 4 0 4 17 17 GLN 2.522 3.949 3.390 4 5 9 18 18 VAL 1.785 1.507 1.672 4 3 7 19 19 ILE 1.500 1.695 1.600 4 4 8 20 20 ALA 1.333 1.204 1.308 4 1 5 21 21 CYS 1.196 1.237 1.210 4 2 6 22 22 HIS 1.470 1.350 1.399 4 6 10 23 23 THR 1.760 2.199 1.960 4 3 7 24 24 VAL 2.158 2.546 2.332 4 3 7 25 25 GLU 2.744 2.316 2.515 4 5 9 26 26 THR 2.487 2.443 2.468 4 3 7 27 27 TRP 1.989 1.535 1.678 4 10 14 28 28 ASN 2.387 2.512 2.450 4 4 8 29 29 GLU 2.616 3.333 3.035 4 5 9 30 30 GLN 2.272 2.164 2.212 4 5 9 31 31 LEU 2.050 1.762 1.911 4 4 8 32 32 GLN 2.502 3.803 3.289 4 5 9 33 33 LYS 2.425 3.111 2.827 4 5 9 34 34 ALA 1.723 1.431 1.668 4 1 5 35 35 ASN 2.072 2.490 2.290 4 4 8 36 36 GLU 2.467 3.725 3.227 4 5 9 37 37 SER 2.329 2.478 2.380 4 2 6 38 38 LYS 2.001 2.805 2.480 4 5 9 39 39 THR 1.844 1.858 1.850 4 3 7 40 40 LEU 1.429 .902 1.195 4 4 8 41 41 VAL 1.178 1.383 1.270 4 3 7 42 42 VAL 1.033 .942 .995 4 3 7 43 43 VAL .883 1.133 .998 4 3 7 44 44 ASP .530 .784 .670 4 4 8 45 45 PHE .366 1.191 .975 4 7 11 46 46 THR .357 .743 .556 4 3 7 47 47 ALA .386 .879 .524 4 1 5 48 48 SER .706 1.503 1.042 4 2 6 49 49 TRP .460 .870 .775 4 10 14 50 50 CYS .211 .441 .308 4 2 6 51 51 GLY .452 .000 .452 4 0 4 52 52 PRO .932 .936 .934 4 3 7 53 53 CYS .871 .780 .842 4 2 6 54 54 ARG .958 1.894 1.618 4 7 11 55 55 PHE 1.325 2.025 1.803 4 7 11 56 56 ILE 1.441 1.378 1.410 4 4 8 57 57 ALA 1.457 1.292 1.425 4 1 5 58 58 PRO 1.682 1.904 1.781 4 3 7 59 59 PHE 1.359 1.834 1.677 4 7 11 60 60 PHE .879 .977 .942 4 7 11 61 61 ALA 1.368 1.519 1.400 4 1 5 62 62 ASP 1.361 1.895 1.650 4 4 8 63 63 LEU .920 .776 .851 4 4 8 64 64 ALA 1.252 1.259 1.254 4 1 5 65 65 LYS 1.539 2.306 2.002 4 5 9 66 66 LYS 1.245 1.709 1.520 4 5 9 67 67 LEU 1.172 1.645 1.428 4 4 8 68 68 PRO 1.499 2.183 1.824 4 3 7 69 69 ASN 1.720 2.185 1.967 4 4 8 70 70 VAL 1.455 1.018 1.286 4 3 7 71 71 LEU 1.389 1.610 1.504 4 4 8 72 72 PHE 1.229 1.280 1.262 4 7 11 73 73 LEU .966 1.447 1.230 4 4 8 74 74 LYS .840 1.048 .961 4 5 9 75 75 VAL .588 .692 .635 4 3 7 76 76 ASP .717 1.012 .877 4 4 8 77 77 THR .923 .673 .825 4 3 7 78 78 ASP 1.233 1.326 1.280 4 4 8 79 79 GLU 1.533 1.716 1.637 4 5 9 80 80 LEU 1.248 1.691 1.486 4 4 8 81 81 LYS 1.577 2.445 2.104 4 5 9 82 82 SER 1.718 1.777 1.738 4 2 6 83 83 VAL 1.554 1.576 1.563 4 3 7 84 84 ALA 1.355 1.281 1.341 4 1 5 85 85 SER 1.639 1.718 1.666 4 2 6 86 86 ASP 1.888 2.323 2.116 4 4 8 87 87 TRP 1.667 1.847 1.798 4 10 14 88 88 ALA 1.597 1.692 1.616 4 1 5 89 89 ILE 1.127 .952 1.043 4 4 8 90 90 GLN 1.014 1.413 1.252 4 5 9 91 91 ALA .726 1.112 .818 4 1 5 92 92 MET .551 .874 .731 4 4 8 93 93 PRO .493 .559 .523 4 3 7 94 94 THR .309 .620 .468 4 3 7 95 95 PHE .250 1.497 1.203 4 7 11 96 96 MET .665 1.016 .859 4 4 8 97 97 PHE .829 .998 .940 4 7 11 98 98 LEU 1.048 1.492 1.289 4 4 8 99 99 LYS 1.435 1.189 1.304 4 5 9 100 100 GLU 1.972 2.111 2.050 4 5 9 101 101 GLY 2.554 .000 2.554 4 0 4 102 102 LYS 2.119 5.042 4.015 4 5 9 103 103 ILE 1.717 1.434 1.582 4 4 8 104 104 LEU 1.372 1.410 1.392 4 4 8 105 105 ASP .919 1.378 1.171 4 4 8 106 106 LYS .876 1.652 1.363 4 5 9 107 107 VAL .762 .787 .773 4 3 7 108 108 VAL 1.186 1.362 1.265 4 3 7 109 109 GLY 1.290 .000 1.290 4 0 4 110 110 ALA 1.617 1.408 1.577 4 1 5 111 111 LYS 1.879 2.508 2.250 4 5 9 112 112 LYS 1.841 2.209 2.054 4 5 9 113 113 ASP 1.918 2.421 2.184 4 4 8 114 114 GLU 1.665 2.814 2.373 4 5 9 115 115 LEU 1.347 1.185 1.269 4 4 8 116 116 GLN 1.425 1.848 1.673 4 5 9 117 117 SER 1.193 2.063 1.538 4 2 6 118 118 THR .855 1.072 .954 4 3 7 119 119 ILE .792 1.136 .979 4 4 8 120 120 ALA .703 .881 .742 4 1 5 121 121 LYS .543 2.548 1.933 4 5 9 122 122 HIS .896 .672 .770 4 6 10 123 123 LEU 1.037 2.010 1.599 4 4 8 124 124 ALA 2.432 2.432 2.432 3 1 4 ENDMDL Model RMS deviations: 2.5921 3.3236 2.9755 495 482 977 MODEL 6 1 1 MET 13.955 13.680 13.818 4 4 8 2 2 GLY 13.006 .000 13.006 4 0 4 3 3 HIS 11.255 13.173 12.441 4 6 10 4 4 HIS 10.394 8.154 9.116 4 6 10 5 5 HIS 8.708 8.865 8.802 4 6 10 6 6 HIS 8.382 8.662 8.551 4 6 10 7 7 HIS 5.988 4.453 5.122 4 6 10 8 8 HIS 6.054 7.035 6.660 4 6 10 9 9 LEU 4.138 2.469 3.407 4 4 8 10 10 GLU 4.069 6.382 5.476 4 5 9 11 11 MET 2.951 2.490 2.730 4 4 8 12 12 ALA 3.158 4.337 3.427 4 1 5 13 13 SER 1.660 1.481 1.603 4 2 6 14 14 GLU 3.312 3.177 3.237 4 5 9 15 15 GLU 3.112 4.802 4.137 4 5 9 16 16 GLY 3.683 .000 3.683 4 0 4 17 17 GLN 3.650 4.702 4.266 4 5 9 18 18 VAL 2.873 2.336 2.656 4 3 7 19 19 ILE 2.419 2.971 2.710 4 4 8 20 20 ALA 2.262 1.844 2.185 4 1 5 21 21 CYS 2.258 2.378 2.299 4 2 6 22 22 HIS 3.148 3.192 3.174 4 6 10 23 23 THR 3.444 4.007 3.696 4 3 7 24 24 VAL 3.839 4.335 4.059 4 3 7 25 25 GLU 4.399 4.804 4.628 4 5 9 26 26 THR 3.941 3.829 3.894 4 3 7 27 27 TRP 3.286 2.484 2.737 4 10 14 28 28 ASN 4.158 5.070 4.637 4 4 8 29 29 GLU 4.520 5.517 5.098 4 5 9 30 30 GLN 3.667 4.044 3.881 4 5 9 31 31 LEU 3.140 2.719 2.937 4 4 8 32 32 GLN 3.872 5.138 4.619 4 5 9 33 33 LYS 3.995 4.631 4.360 4 5 9 34 34 ALA 3.039 2.803 2.993 4 1 5 35 35 ASN 2.749 2.613 2.682 4 4 8 36 36 GLU 3.480 4.169 3.878 4 5 9 37 37 SER 3.636 4.133 3.809 4 2 6 38 38 LYS 2.914 2.157 2.521 4 5 9 39 39 THR 2.535 3.150 2.815 4 3 7 40 40 LEU 2.044 1.735 1.896 4 4 8 41 41 VAL 1.448 1.726 1.573 4 3 7 42 42 VAL 1.083 1.080 1.082 4 3 7 43 43 VAL .757 1.034 .886 4 3 7 44 44 ASP .487 .878 .710 4 4 8 45 45 PHE .301 1.147 .932 4 7 11 46 46 THR .268 1.180 .799 4 3 7 47 47 ALA .358 .788 .476 4 1 5 48 48 SER .284 .945 .593 4 2 6 49 49 TRP .582 .891 .815 4 10 14 50 50 CYS .686 .877 .755 4 2 6 51 51 GLY .894 .000 .894 4 0 4 52 52 PRO 1.124 1.212 1.163 4 3 7 53 53 CYS 1.037 .942 1.006 4 2 6 54 54 ARG .974 2.538 2.108 4 7 11 55 55 PHE 1.394 2.311 2.026 4 7 11 56 56 ILE 1.398 1.517 1.459 4 4 8 57 57 ALA 1.318 1.004 1.261 4 1 5 58 58 PRO 1.877 1.610 1.768 4 3 7 59 59 PHE 2.086 2.742 2.523 4 7 11 60 60 PHE 1.789 1.822 1.810 4 7 11 61 61 ALA 2.167 1.936 2.123 4 1 5 62 62 ASP 2.699 3.416 3.078 4 4 8 63 63 LEU 2.418 1.868 2.161 4 4 8 64 64 ALA 2.566 2.304 2.516 4 1 5 65 65 LYS 3.211 3.165 3.185 4 5 9 66 66 LYS 3.487 4.829 4.285 4 5 9 67 67 LEU 3.161 2.667 2.924 4 4 8 68 68 PRO 3.533 3.582 3.554 4 3 7 69 69 ASN 3.311 4.462 3.929 4 4 8 70 70 VAL 2.681 2.250 2.505 4 3 7 71 71 LEU 2.225 2.807 2.533 4 4 8 72 72 PHE 2.065 2.353 2.252 4 7 11 73 73 LEU 1.497 1.979 1.755 4 4 8 74 74 LYS 1.303 .895 1.095 4 5 9 75 75 VAL 1.043 1.170 1.099 4 3 7 76 76 ASP 1.391 1.475 1.434 4 4 8 77 77 THR 1.784 1.443 1.647 4 3 7 78 78 ASP 2.027 1.814 1.924 4 4 8 79 79 GLU 2.453 2.471 2.463 4 5 9 80 80 LEU 2.609 2.681 2.645 4 4 8 81 81 LYS 3.139 4.263 3.804 4 5 9 82 82 SER 3.581 3.508 3.557 4 2 6 83 83 VAL 3.017 2.852 2.948 4 3 7 84 84 ALA 2.944 2.938 2.943 4 1 5 85 85 SER 3.238 3.590 3.360 4 2 6 86 86 ASP 2.801 2.936 2.870 4 4 8 87 87 TRP 2.226 1.713 1.874 4 10 14 88 88 ALA 2.648 2.933 2.707 4 1 5 89 89 ILE 2.552 1.864 2.234 4 4 8 90 90 GLN 2.510 4.127 3.502 4 5 9 91 91 ALA 1.982 2.319 2.054 4 1 5 92 92 MET 1.349 1.319 1.334 4 4 8 93 93 PRO .778 .848 .809 4 3 7 94 94 THR .369 .709 .541 4 3 7 95 95 PHE .296 .645 .544 4 7 11 96 96 MET .452 1.547 1.140 4 4 8 97 97 PHE .622 1.380 1.163 4 7 11 98 98 LEU 1.023 1.407 1.230 4 4 8 99 99 LYS 1.205 1.346 1.285 4 5 9 100 100 GLU 1.611 1.592 1.600 4 5 9 101 101 GLY 1.523 .000 1.523 4 0 4 102 102 LYS .892 2.927 2.261 4 5 9 103 103 ILE .580 .971 .800 4 4 8 104 104 LEU .448 .909 .717 4 4 8 105 105 ASP .457 1.631 1.198 4 4 8 106 106 LYS .771 1.408 1.169 4 5 9 107 107 VAL .936 1.222 1.068 4 3 7 108 108 VAL 1.506 1.639 1.564 4 3 7 109 109 GLY 1.540 .000 1.540 4 0 4 110 110 ALA 1.857 1.653 1.818 4 1 5 111 111 LYS 2.318 4.248 3.523 4 5 9 112 112 LYS 2.744 3.422 3.139 4 5 9 113 113 ASP 2.757 3.086 2.926 4 4 8 114 114 GLU 2.224 2.819 2.572 4 5 9 115 115 LEU 1.937 1.775 1.858 4 4 8 116 116 GLN 2.384 2.892 2.678 4 5 9 117 117 SER 2.205 2.748 2.400 4 2 6 118 118 THR 1.688 1.384 1.565 4 3 7 119 119 ILE 1.956 2.378 2.177 4 4 8 120 120 ALA 2.218 2.610 2.302 4 1 5 121 121 LYS 1.626 1.327 1.468 4 5 9 122 122 HIS 1.455 .894 1.152 4 6 10 123 123 LEU 1.953 2.864 2.451 4 4 8 124 124 ALA 1.981 2.003 1.987 3 1 4 ENDMDL Model RMS deviations: 3.4833 3.8243 3.6555 495 482 977 MODEL 7 1 1 MET 9.600 12.373 11.074 4 4 8 2 2 GLY 7.894 .000 7.894 4 0 4 3 3 HIS 8.061 7.600 7.788 4 6 10 4 4 HIS 8.847 11.390 10.447 4 6 10 5 5 HIS 9.856 11.338 10.770 4 6 10 6 6 HIS 8.528 9.556 9.158 4 6 10 7 7 HIS 8.553 10.636 9.856 4 6 10 8 8 HIS 5.552 4.492 4.944 4 6 10 9 9 LEU 5.627 8.856 7.419 4 4 8 10 10 GLU 3.324 2.066 2.699 4 5 9 11 11 MET 2.682 4.888 3.942 4 4 8 12 12 ALA 2.066 2.461 2.151 4 1 5 13 13 SER 2.399 3.847 2.961 4 2 6 14 14 GLU 4.374 6.637 5.743 4 5 9 15 15 GLU 3.704 4.613 4.233 4 5 9 16 16 GLY 3.251 .000 3.251 4 0 4 17 17 GLN 2.885 2.959 2.927 4 5 9 18 18 VAL 2.252 1.647 2.015 4 3 7 19 19 ILE 1.802 2.179 1.999 4 4 8 20 20 ALA 2.008 1.905 1.987 4 1 5 21 21 CYS 1.937 1.689 1.858 4 2 6 22 22 HIS 2.356 2.036 2.170 4 6 10 23 23 THR 2.349 2.853 2.577 4 3 7 24 24 VAL 2.248 2.405 2.317 4 3 7 25 25 GLU 2.637 3.422 3.098 4 5 9 26 26 THR 2.315 2.368 2.338 4 3 7 27 27 TRP 1.665 .998 1.226 4 10 14 28 28 ASN 2.020 2.546 2.298 4 4 8 29 29 GLU 2.312 2.486 2.410 4 5 9 30 30 GLN 1.955 2.254 2.126 4 5 9 31 31 LEU 1.297 1.274 1.286 4 4 8 32 32 GLN 1.313 3.723 2.910 4 5 9 33 33 LYS 1.974 3.587 2.980 4 5 9 34 34 ALA 1.742 1.700 1.734 4 1 5 35 35 ASN 1.274 .977 1.135 4 4 8 36 36 GLU 1.549 1.979 1.801 4 5 9 37 37 SER 2.574 2.702 2.618 4 2 6 38 38 LYS 2.688 3.140 2.948 4 5 9 39 39 THR 2.442 2.742 2.575 4 3 7 40 40 LEU 2.402 2.792 2.604 4 4 8 41 41 VAL 1.642 1.234 1.481 4 3 7 42 42 VAL 1.298 2.541 1.931 4 3 7 43 43 VAL .560 .604 .579 4 3 7 44 44 ASP .466 .894 .713 4 4 8 45 45 PHE .904 1.282 1.159 4 7 11 46 46 THR 1.445 1.087 1.304 4 3 7 47 47 ALA 2.063 2.414 2.138 4 1 5 48 48 SER 2.337 2.224 2.300 4 2 6 49 49 TRP 2.613 3.236 3.071 4 10 14 50 50 CYS 2.375 2.438 2.396 4 2 6 51 51 GLY 1.748 .000 1.748 4 0 4 52 52 PRO 1.317 1.694 1.490 4 3 7 53 53 CYS 1.050 1.341 1.155 4 2 6 54 54 ARG 1.290 1.825 1.650 4 7 11 55 55 PHE .795 .840 .824 4 7 11 56 56 ILE 1.041 1.175 1.110 4 4 8 57 57 ALA 1.598 1.559 1.591 4 1 5 58 58 PRO 2.029 1.690 1.891 4 3 7 59 59 PHE 2.049 2.238 2.171 4 7 11 60 60 PHE 1.815 1.573 1.665 4 7 11 61 61 ALA 2.371 2.273 2.351 4 1 5 62 62 ASP 2.672 3.015 2.849 4 4 8 63 63 LEU 2.643 2.855 2.751 4 4 8 64 64 ALA 2.817 2.439 2.745 4 1 5 65 65 LYS 3.480 3.729 3.620 4 5 9 66 66 LYS 3.690 3.605 3.643 4 5 9 67 67 LEU 3.829 3.897 3.863 4 4 8 68 68 PRO 3.848 2.574 3.362 4 3 7 69 69 ASN 4.115 6.873 5.664 4 4 8 70 70 VAL 3.241 3.147 3.201 4 3 7 71 71 LEU 1.998 2.029 2.013 4 4 8 72 72 PHE 1.630 2.830 2.462 4 7 11 73 73 LEU .973 1.113 1.045 4 4 8 74 74 LYS 1.203 1.347 1.285 4 5 9 75 75 VAL 1.247 1.219 1.235 4 3 7 76 76 ASP 1.795 2.244 2.032 4 4 8 77 77 THR 2.320 2.009 2.192 4 3 7 78 78 ASP 3.047 3.736 3.409 4 4 8 79 79 GLU 2.894 3.689 3.359 4 5 9 80 80 LEU 2.357 2.360 2.358 4 4 8 81 81 LYS 2.592 4.564 3.815 4 5 9 82 82 SER 2.610 2.647 2.622 4 2 6 83 83 VAL 1.939 1.979 1.956 4 3 7 84 84 ALA 1.727 1.759 1.734 4 1 5 85 85 SER 2.088 2.827 2.360 4 2 6 86 86 ASP 1.792 1.976 1.886 4 4 8 87 87 TRP 1.353 .974 1.095 4 10 14 88 88 ALA 1.618 1.601 1.615 4 1 5 89 89 ILE 1.462 1.565 1.514 4 4 8 90 90 GLN 1.669 1.689 1.680 4 5 9 91 91 ALA 2.026 2.402 2.106 4 1 5 92 92 MET 1.689 2.090 1.900 4 4 8 93 93 PRO 1.187 .848 1.055 4 3 7 94 94 THR 1.033 1.551 1.281 4 3 7 95 95 PHE 1.162 .748 .920 4 7 11 96 96 MET 1.134 1.820 1.516 4 4 8 97 97 PHE 1.835 2.238 2.101 4 7 11 98 98 LEU 2.084 1.654 1.881 4 4 8 99 99 LYS 2.588 3.343 3.031 4 5 9 100 100 GLU 2.584 3.910 3.385 4 5 9 101 101 GLY 2.323 .000 2.323 4 0 4 102 102 LYS 2.440 3.048 2.794 4 5 9 103 103 ILE 2.496 2.154 2.332 4 4 8 104 104 LEU 2.658 2.848 2.755 4 4 8 105 105 ASP 2.347 3.099 2.749 4 4 8 106 106 LYS 2.110 2.697 2.453 4 5 9 107 107 VAL 1.920 2.086 1.993 4 3 7 108 108 VAL 2.164 2.126 2.147 4 3 7 109 109 GLY 2.123 .000 2.123 4 0 4 110 110 ALA 2.113 1.714 2.039 4 1 5 111 111 LYS 2.805 4.495 3.837 4 5 9 112 112 LYS 3.415 3.977 3.738 4 5 9 113 113 ASP 3.776 3.568 3.673 4 4 8 114 114 GLU 3.433 4.121 3.831 4 5 9 115 115 LEU 3.128 2.504 2.833 4 4 8 116 116 GLN 3.860 4.743 4.372 4 5 9 117 117 SER 4.105 4.653 4.295 4 2 6 118 118 THR 3.523 3.035 3.322 4 3 7 119 119 ILE 3.801 3.597 3.700 4 4 8 120 120 ALA 4.646 4.972 4.713 4 1 5 121 121 LYS 4.383 4.049 4.201 4 5 9 122 122 HIS 4.039 3.094 3.503 4 6 10 123 123 LEU 5.310 5.703 5.510 4 4 8 124 124 ALA 3.435 3.623 3.483 3 1 4 ENDMDL Model RMS deviations: 3.2664 4.0305 3.6634 495 482 977 MODEL 8 1 1 MET 12.644 15.653 14.228 4 4 8 2 2 GLY 12.146 .000 12.146 4 0 4 3 3 HIS 10.400 13.050 12.060 4 6 10 4 4 HIS 7.503 5.683 6.473 4 6 10 5 5 HIS 7.534 9.238 8.597 4 6 10 6 6 HIS 4.959 9.460 7.971 4 6 10 7 7 HIS 3.280 4.600 4.123 4 6 10 8 8 HIS 2.873 5.753 4.812 4 6 10 9 9 LEU 1.657 3.260 2.586 4 4 8 10 10 GLU 2.681 3.556 3.196 4 5 9 11 11 MET 4.649 7.274 6.104 4 4 8 12 12 ALA 5.224 6.648 5.538 4 1 5 13 13 SER 2.644 2.171 2.496 4 2 6 14 14 GLU 1.817 4.741 3.736 4 5 9 15 15 GLU 2.094 4.036 3.316 4 5 9 16 16 GLY 2.575 .000 2.575 4 0 4 17 17 GLN 2.416 5.164 4.172 4 5 9 18 18 VAL 1.953 2.078 2.008 4 3 7 19 19 ILE 1.838 2.214 2.035 4 4 8 20 20 ALA 1.827 1.681 1.798 4 1 5 21 21 CYS 1.866 1.597 1.781 4 2 6 22 22 HIS 2.269 2.262 2.265 4 6 10 23 23 THR 2.245 2.555 2.383 4 3 7 24 24 VAL 2.296 2.562 2.413 4 3 7 25 25 GLU 2.701 4.068 3.527 4 5 9 26 26 THR 2.510 2.589 2.544 4 3 7 27 27 TRP 2.057 1.371 1.597 4 10 14 28 28 ASN 2.417 2.504 2.461 4 4 8 29 29 GLU 2.597 2.624 2.612 4 5 9 30 30 GLN 2.414 2.682 2.566 4 5 9 31 31 LEU 2.190 2.301 2.246 4 4 8 32 32 GLN 2.279 3.076 2.750 4 5 9 33 33 LYS 2.431 3.145 2.850 4 5 9 34 34 ALA 2.002 1.809 1.965 4 1 5 35 35 ASN 1.817 1.927 1.873 4 4 8 36 36 GLU 2.002 3.075 2.652 4 5 9 37 37 SER 2.114 2.574 2.277 4 2 6 38 38 LYS 1.672 2.150 1.952 4 5 9 39 39 THR 1.688 2.245 1.946 4 3 7 40 40 LEU 1.570 1.982 1.788 4 4 8 41 41 VAL 1.247 1.367 1.300 4 3 7 42 42 VAL .924 1.056 .983 4 3 7 43 43 VAL .700 .766 .729 4 3 7 44 44 ASP .458 1.240 .935 4 4 8 45 45 PHE .317 1.037 .849 4 7 11 46 46 THR .813 1.103 .948 4 3 7 47 47 ALA .880 1.247 .965 4 1 5 48 48 SER .913 1.691 1.228 4 2 6 49 49 TRP 1.004 1.693 1.529 4 10 14 50 50 CYS .775 1.056 .879 4 2 6 51 51 GLY .966 .000 .966 4 0 4 52 52 PRO 1.262 1.778 1.505 4 3 7 53 53 CYS .628 .774 .680 4 2 6 54 54 ARG .805 2.279 1.882 4 7 11 55 55 PHE 1.513 2.434 2.145 4 7 11 56 56 ILE 1.572 1.563 1.568 4 4 8 57 57 ALA 1.523 1.241 1.471 4 1 5 58 58 PRO 1.978 2.138 2.048 4 3 7 59 59 PHE 1.847 2.164 2.054 4 7 11 60 60 PHE 1.429 1.510 1.481 4 7 11 61 61 ALA 1.726 1.738 1.728 4 1 5 62 62 ASP 1.973 2.308 2.147 4 4 8 63 63 LEU 1.604 1.574 1.589 4 4 8 64 64 ALA 1.640 1.495 1.612 4 1 5 65 65 LYS 2.135 2.670 2.447 4 5 9 66 66 LYS 1.878 2.179 2.051 4 5 9 67 67 LEU 1.426 1.393 1.409 4 4 8 68 68 PRO 1.810 1.910 1.854 4 3 7 69 69 ASN 1.597 1.902 1.756 4 4 8 70 70 VAL 1.247 1.232 1.240 4 3 7 71 71 LEU 1.198 2.666 2.067 4 4 8 72 72 PHE 1.385 1.655 1.562 4 7 11 73 73 LEU .955 1.410 1.204 4 4 8 74 74 LYS .921 1.697 1.406 4 5 9 75 75 VAL .664 .754 .704 4 3 7 76 76 ASP 1.119 1.499 1.323 4 4 8 77 77 THR 1.417 1.216 1.335 4 3 7 78 78 ASP 1.791 2.054 1.927 4 4 8 79 79 GLU 1.903 3.037 2.595 4 5 9 80 80 LEU 1.759 2.287 2.040 4 4 8 81 81 LYS 2.076 5.235 4.140 4 5 9 82 82 SER 2.254 2.426 2.313 4 2 6 83 83 VAL 1.891 1.804 1.854 4 3 7 84 84 ALA 1.840 1.810 1.834 4 1 5 85 85 SER 2.028 2.670 2.262 4 2 6 86 86 ASP 1.873 2.032 1.954 4 4 8 87 87 TRP 1.630 1.051 1.245 4 10 14 88 88 ALA 1.843 1.774 1.829 4 1 5 89 89 ILE 1.976 1.376 1.703 4 4 8 90 90 GLN 2.165 4.338 3.541 4 5 9 91 91 ALA 1.853 2.066 1.897 4 1 5 92 92 MET 1.046 1.306 1.183 4 4 8 93 93 PRO .615 .500 .569 4 3 7 94 94 THR .445 .725 .582 4 3 7 95 95 PHE .437 .604 .549 4 7 11 96 96 MET .542 1.590 1.188 4 4 8 97 97 PHE .680 1.354 1.156 4 7 11 98 98 LEU .778 1.684 1.312 4 4 8 99 99 LYS 1.269 2.352 1.946 4 5 9 100 100 GLU 1.977 2.790 2.462 4 5 9 101 101 GLY 1.817 .000 1.817 4 0 4 102 102 LYS 1.165 1.492 1.356 4 5 9 103 103 ILE .568 1.030 .831 4 4 8 104 104 LEU .701 .931 .824 4 4 8 105 105 ASP .675 1.245 1.001 4 4 8 106 106 LYS .975 2.424 1.920 4 5 9 107 107 VAL 1.291 2.500 1.905 4 3 7 108 108 VAL 1.994 2.097 2.039 4 3 7 109 109 GLY 1.984 .000 1.984 4 0 4 110 110 ALA 2.433 1.924 2.340 4 1 5 111 111 LYS 3.215 4.291 3.850 4 5 9 112 112 LYS 4.118 5.110 4.695 4 5 9 113 113 ASP 4.766 5.950 5.391 4 4 8 114 114 GLU 3.814 3.695 3.748 4 5 9 115 115 LEU 3.239 2.624 2.947 4 4 8 116 116 GLN 4.300 4.717 4.536 4 5 9 117 117 SER 4.088 4.910 4.379 4 2 6 118 118 THR 2.988 2.272 2.705 4 3 7 119 119 ILE 3.600 3.909 3.758 4 4 8 120 120 ALA 4.263 5.027 4.426 4 1 5 121 121 LYS 3.274 2.692 2.965 4 5 9 122 122 HIS 3.168 2.001 2.533 4 6 10 123 123 LEU 4.271 6.453 5.472 4 4 8 124 124 ALA 3.959 2.993 3.741 3 1 4 ENDMDL Model RMS deviations: 2.9996 3.7698 3.4014 495 482 977 MODEL 9 1 1 MET 13.844 13.690 13.768 4 4 8 2 2 GLY 11.346 .000 11.346 4 0 4 3 3 HIS 9.786 12.454 11.461 4 6 10 4 4 HIS 8.119 8.157 8.142 4 6 10 5 5 HIS 5.487 6.959 6.411 4 6 10 6 6 HIS 4.395 3.365 3.810 4 6 10 7 7 HIS 2.962 5.973 4.992 4 6 10 8 8 HIS 2.408 2.909 2.720 4 6 10 9 9 LEU 4.079 6.441 5.391 4 4 8 10 10 GLU 5.308 4.742 5.001 4 5 9 11 11 MET 6.798 10.522 8.858 4 4 8 12 12 ALA 6.462 7.557 6.695 4 1 5 13 13 SER 4.786 4.787 4.787 4 2 6 14 14 GLU 4.194 5.025 4.674 4 5 9 15 15 GLU 2.719 3.354 3.088 4 5 9 16 16 GLY 1.908 .000 1.908 4 0 4 17 17 GLN 1.762 2.636 2.289 4 5 9 18 18 VAL 1.436 1.111 1.307 4 3 7 19 19 ILE 1.393 2.047 1.751 4 4 8 20 20 ALA 1.657 1.616 1.649 4 1 5 21 21 CYS 1.658 1.712 1.677 4 2 6 22 22 HIS 2.003 1.772 1.868 4 6 10 23 23 THR 2.220 2.388 2.294 4 3 7 24 24 VAL 2.737 2.988 2.847 4 3 7 25 25 GLU 3.129 3.276 3.212 4 5 9 26 26 THR 2.665 2.749 2.701 4 3 7 27 27 TRP 2.145 1.403 1.650 4 10 14 28 28 ASN 2.648 3.227 2.952 4 4 8 29 29 GLU 3.091 4.329 3.828 4 5 9 30 30 GLN 2.590 3.487 3.120 4 5 9 31 31 LEU 2.269 1.786 2.042 4 4 8 32 32 GLN 2.704 2.192 2.433 4 5 9 33 33 LYS 2.942 3.224 3.102 4 5 9 34 34 ALA 2.479 2.209 2.427 4 1 5 35 35 ASN 2.421 2.383 2.402 4 4 8 36 36 GLU 2.844 3.212 3.054 4 5 9 37 37 SER 2.844 2.928 2.872 4 2 6 38 38 LYS 2.580 2.331 2.445 4 5 9 39 39 THR 2.054 2.601 2.304 4 3 7 40 40 LEU 1.456 1.610 1.535 4 4 8 41 41 VAL .936 .884 .914 4 3 7 42 42 VAL .687 .879 .775 4 3 7 43 43 VAL .626 .583 .608 4 3 7 44 44 ASP .886 1.773 1.402 4 4 8 45 45 PHE 1.094 1.452 1.333 4 7 11 46 46 THR 1.198 1.084 1.151 4 3 7 47 47 ALA 1.178 1.408 1.227 4 1 5 48 48 SER 1.015 1.515 1.205 4 2 6 49 49 TRP 1.067 1.354 1.279 4 10 14 50 50 CYS 1.016 1.129 1.055 4 2 6 51 51 GLY .863 .000 .863 4 0 4 52 52 PRO .739 1.170 .948 4 3 7 53 53 CYS .513 .886 .661 4 2 6 54 54 ARG .373 2.771 2.222 4 7 11 55 55 PHE .554 1.246 1.048 4 7 11 56 56 ILE .522 .532 .527 4 4 8 57 57 ALA .966 1.229 1.024 4 1 5 58 58 PRO 1.429 1.337 1.391 4 3 7 59 59 PHE 1.427 2.429 2.120 4 7 11 60 60 PHE 1.314 1.380 1.356 4 7 11 61 61 ALA 1.701 1.836 1.729 4 1 5 62 62 ASP 1.900 2.172 2.040 4 4 8 63 63 LEU 1.843 1.619 1.735 4 4 8 64 64 ALA 1.915 1.776 1.888 4 1 5 65 65 LYS 2.214 3.547 3.028 4 5 9 66 66 LYS 2.298 3.228 2.852 4 5 9 67 67 LEU 1.894 1.643 1.773 4 4 8 68 68 PRO 2.382 2.971 2.650 4 3 7 69 69 ASN 1.857 1.861 1.859 4 4 8 70 70 VAL 1.400 1.289 1.354 4 3 7 71 71 LEU 1.280 1.999 1.678 4 4 8 72 72 PHE 1.070 1.459 1.331 4 7 11 73 73 LEU .828 1.432 1.169 4 4 8 74 74 LYS 1.098 2.404 1.936 4 5 9 75 75 VAL 1.200 1.297 1.243 4 3 7 76 76 ASP 1.442 1.761 1.609 4 4 8 77 77 THR 1.745 1.437 1.620 4 3 7 78 78 ASP 2.074 2.050 2.062 4 4 8 79 79 GLU 2.077 2.009 2.040 4 5 9 80 80 LEU 1.950 1.971 1.961 4 4 8 81 81 LYS 2.284 3.990 3.341 4 5 9 82 82 SER 2.708 3.768 3.102 4 2 6 83 83 VAL 2.123 2.354 2.225 4 3 7 84 84 ALA 1.555 1.493 1.543 4 1 5 85 85 SER 2.196 2.652 2.358 4 2 6 86 86 ASP 2.092 2.299 2.198 4 4 8 87 87 TRP 1.592 1.467 1.504 4 10 14 88 88 ALA 1.764 1.881 1.788 4 1 5 89 89 ILE .905 1.276 1.106 4 4 8 90 90 GLN .782 2.081 1.636 4 5 9 91 91 ALA 1.183 1.316 1.210 4 1 5 92 92 MET 1.211 1.318 1.266 4 4 8 93 93 PRO .961 .829 .907 4 3 7 94 94 THR .840 1.098 .959 4 3 7 95 95 PHE .776 .883 .846 4 7 11 96 96 MET .602 1.441 1.104 4 4 8 97 97 PHE .724 1.120 .995 4 7 11 98 98 LEU .700 1.446 1.136 4 4 8 99 99 LYS .749 1.461 1.198 4 5 9 100 100 GLU .770 1.366 1.141 4 5 9 101 101 GLY .910 .000 .910 4 0 4 102 102 LYS .878 1.928 1.552 4 5 9 103 103 ILE 1.205 1.334 1.271 4 4 8 104 104 LEU 1.518 1.386 1.453 4 4 8 105 105 ASP 1.129 1.525 1.342 4 4 8 106 106 LYS 1.042 2.763 2.173 4 5 9 107 107 VAL .937 1.008 .968 4 3 7 108 108 VAL 1.081 1.138 1.106 4 3 7 109 109 GLY 1.143 .000 1.143 4 0 4 110 110 ALA .816 .645 .785 4 1 5 111 111 LYS .863 2.328 1.828 4 5 9 112 112 LYS 1.091 1.977 1.643 4 5 9 113 113 ASP 1.763 2.745 2.307 4 4 8 114 114 GLU 1.688 1.984 1.859 4 5 9 115 115 LEU 1.671 1.594 1.633 4 4 8 116 116 GLN 1.800 2.139 1.995 4 5 9 117 117 SER 1.626 2.206 1.840 4 2 6 118 118 THR 1.446 1.329 1.397 4 3 7 119 119 ILE 1.536 1.647 1.592 4 4 8 120 120 ALA 1.538 1.592 1.549 4 1 5 121 121 LYS 1.455 1.260 1.350 4 5 9 122 122 HIS 1.622 1.237 1.404 4 6 10 123 123 LEU 1.646 2.566 2.156 4 4 8 124 124 ALA 2.523 2.260 2.460 3 1 4 ENDMDL Model RMS deviations: 2.8963 3.3763 3.1422 495 482 977 MODEL 10 1 1 MET 12.887 14.714 13.831 4 4 8 2 2 GLY 10.298 .000 10.298 4 0 4 3 3 HIS 8.650 8.936 8.823 4 6 10 4 4 HIS 6.237 6.559 6.432 4 6 10 5 5 HIS 5.001 6.992 6.271 4 6 10 6 6 HIS 3.562 4.777 4.332 4 6 10 7 7 HIS 2.283 4.511 3.780 4 6 10 8 8 HIS 1.337 4.698 3.736 4 6 10 9 9 LEU 1.568 4.267 3.215 4 4 8 10 10 GLU 1.637 4.724 3.686 4 5 9 11 11 MET 1.207 2.074 1.697 4 4 8 12 12 ALA 2.491 3.883 2.825 4 1 5 13 13 SER 1.309 .994 1.213 4 2 6 14 14 GLU 1.802 1.497 1.640 4 5 9 15 15 GLU 2.508 5.065 4.129 4 5 9 16 16 GLY 2.533 .000 2.533 4 0 4 17 17 GLN 1.738 2.553 2.228 4 5 9 18 18 VAL 1.094 1.477 1.272 4 3 7 19 19 ILE .967 1.201 1.090 4 4 8 20 20 ALA 1.069 1.137 1.083 4 1 5 21 21 CYS .986 .890 .955 4 2 6 22 22 HIS .954 1.074 1.028 4 6 10 23 23 THR .740 .905 .815 4 3 7 24 24 VAL .354 1.191 .824 4 3 7 25 25 GLU .635 1.093 .918 4 5 9 26 26 THR .832 1.148 .980 4 3 7 27 27 TRP .568 .260 .375 4 10 14 28 28 ASN .900 1.393 1.173 4 4 8 29 29 GLU 1.276 2.321 1.928 4 5 9 30 30 GLN 1.177 1.549 1.396 4 5 9 31 31 LEU 1.169 .595 .927 4 4 8 32 32 GLN 1.899 2.422 2.205 4 5 9 33 33 LYS 2.261 2.022 2.132 4 5 9 34 34 ALA 1.912 1.277 1.803 4 1 5 35 35 ASN 2.216 2.387 2.303 4 4 8 36 36 GLU 2.883 2.675 2.769 4 5 9 37 37 SER 2.548 2.693 2.597 4 2 6 38 38 LYS 2.151 2.561 2.387 4 5 9 39 39 THR 1.107 1.612 1.347 4 3 7 40 40 LEU .434 1.756 1.279 4 4 8 41 41 VAL .432 .667 .545 4 3 7 42 42 VAL .360 .476 .414 4 3 7 43 43 VAL .480 .521 .498 4 3 7 44 44 ASP .876 1.029 .956 4 4 8 45 45 PHE 1.241 1.238 1.239 4 7 11 46 46 THR 1.760 1.514 1.659 4 3 7 47 47 ALA 2.183 2.366 2.221 4 1 5 48 48 SER 2.334 2.411 2.360 4 2 6 49 49 TRP 2.508 2.536 2.528 4 10 14 50 50 CYS 2.213 2.260 2.229 4 2 6 51 51 GLY 1.736 .000 1.736 4 0 4 52 52 PRO 1.133 1.327 1.220 4 3 7 53 53 CYS 1.698 2.095 1.840 4 2 6 54 54 ARG 1.894 4.111 3.473 4 7 11 55 55 PHE 1.327 1.270 1.291 4 7 11 56 56 ILE 1.523 1.869 1.705 4 4 8 57 57 ALA 1.565 1.637 1.579 4 1 5 58 58 PRO 1.567 1.729 1.639 4 3 7 59 59 PHE 1.703 2.765 2.433 4 7 11 60 60 PHE 1.269 1.352 1.322 4 7 11 61 61 ALA 1.372 1.412 1.380 4 1 5 62 62 ASP 1.552 1.884 1.726 4 4 8 63 63 LEU 1.343 1.335 1.339 4 4 8 64 64 ALA 1.577 1.362 1.536 4 1 5 65 65 LYS 2.092 3.276 2.812 4 5 9 66 66 LYS 1.853 1.902 1.881 4 5 9 67 67 LEU 2.049 1.879 1.966 4 4 8 68 68 PRO 3.192 3.548 3.349 4 3 7 69 69 ASN 3.070 4.650 3.940 4 4 8 70 70 VAL 1.698 1.427 1.588 4 3 7 71 71 LEU .988 1.434 1.232 4 4 8 72 72 PHE .900 1.084 1.021 4 7 11 73 73 LEU .919 1.248 1.096 4 4 8 74 74 LYS 1.039 1.290 1.185 4 5 9 75 75 VAL 1.141 .932 1.056 4 3 7 76 76 ASP 1.501 2.176 1.870 4 4 8 77 77 THR 1.721 1.698 1.711 4 3 7 78 78 ASP 1.989 2.703 2.373 4 4 8 79 79 GLU 1.498 2.547 2.145 4 5 9 80 80 LEU 1.025 1.220 1.126 4 4 8 81 81 LYS 1.118 1.962 1.642 4 5 9 82 82 SER .795 .914 .837 4 2 6 83 83 VAL .589 .266 .478 4 3 7 84 84 ALA 1.257 1.508 1.311 4 1 5 85 85 SER 1.610 1.299 1.513 4 2 6 86 86 ASP 1.382 1.572 1.480 4 4 8 87 87 TRP 1.356 .972 1.096 4 10 14 88 88 ALA 2.144 2.408 2.199 4 1 5 89 89 ILE 2.376 1.671 2.054 4 4 8 90 90 GLN 3.240 4.432 3.947 4 5 9 91 91 ALA 2.516 2.510 2.515 4 1 5 92 92 MET 2.531 3.114 2.837 4 4 8 93 93 PRO 2.051 2.270 2.147 4 3 7 94 94 THR 1.430 1.645 1.526 4 3 7 95 95 PHE .768 1.904 1.588 4 7 11 96 96 MET .461 .970 .760 4 4 8 97 97 PHE .348 .771 .650 4 7 11 98 98 LEU .326 1.115 .821 4 4 8 99 99 LYS .450 .766 .645 4 5 9 100 100 GLU .904 2.830 2.194 4 5 9 101 101 GLY .929 .000 .929 4 0 4 102 102 LYS .558 1.905 1.468 4 5 9 103 103 ILE .495 .916 .736 4 4 8 104 104 LEU .656 .479 .574 4 4 8 105 105 ASP .501 1.503 1.120 4 4 8 106 106 LYS .485 1.607 1.241 4 5 9 107 107 VAL .816 .787 .804 4 3 7 108 108 VAL 1.229 1.611 1.406 4 3 7 109 109 GLY 1.289 .000 1.289 4 0 4 110 110 ALA 1.130 1.465 1.204 4 1 5 111 111 LYS .578 1.152 .941 4 5 9 112 112 LYS .646 2.865 2.178 4 5 9 113 113 ASP .823 1.546 1.238 4 4 8 114 114 GLU .621 1.028 .871 4 5 9 115 115 LEU .324 .820 .623 4 4 8 116 116 GLN .989 1.750 1.462 4 5 9 117 117 SER 1.137 1.469 1.257 4 2 6 118 118 THR .710 .475 .620 4 3 7 119 119 ILE 1.038 1.315 1.185 4 4 8 120 120 ALA 1.688 1.938 1.741 4 1 5 121 121 LYS 1.551 1.707 1.639 4 5 9 122 122 HIS 1.210 .583 .889 4 6 10 123 123 LEU 1.980 3.031 2.560 4 4 8 124 124 ALA 1.686 1.489 1.639 3 1 4 ENDMDL Model RMS deviations: 2.3863 2.9466 2.6775 495 482 977 MODEL 11 1 1 MET 13.263 14.845 14.076 4 4 8 2 2 GLY 10.974 .000 10.974 4 0 4 3 3 HIS 8.369 9.512 9.072 4 6 10 4 4 HIS 5.672 5.083 5.326 4 6 10 5 5 HIS 5.849 8.452 7.520 4 6 10 6 6 HIS 4.309 6.649 5.827 4 6 10 7 7 HIS 4.791 7.467 6.530 4 6 10 8 8 HIS 3.037 3.809 3.520 4 6 10 9 9 LEU 2.153 3.625 2.981 4 4 8 10 10 GLU 3.313 6.228 5.141 4 5 9 11 11 MET 2.794 6.473 4.985 4 4 8 12 12 ALA 3.111 4.094 3.331 4 1 5 13 13 SER 1.739 1.058 1.545 4 2 6 14 14 GLU 3.416 4.828 4.258 4 5 9 15 15 GLU 2.863 4.064 3.580 4 5 9 16 16 GLY 2.912 .000 2.912 4 0 4 17 17 GLN 2.696 3.264 3.025 4 5 9 18 18 VAL 2.160 1.727 1.986 4 3 7 19 19 ILE 1.981 2.803 2.427 4 4 8 20 20 ALA 1.888 1.449 1.809 4 1 5 21 21 CYS 2.014 1.923 1.984 4 2 6 22 22 HIS 2.803 3.206 3.051 4 6 10 23 23 THR 2.833 2.879 2.853 4 3 7 24 24 VAL 2.765 3.220 2.969 4 3 7 25 25 GLU 2.907 2.559 2.719 4 5 9 26 26 THR 2.606 2.614 2.609 4 3 7 27 27 TRP 2.321 1.893 2.024 4 10 14 28 28 ASN 2.468 2.803 2.641 4 4 8 29 29 GLU 2.564 3.033 2.834 4 5 9 30 30 GLN 2.192 1.968 2.071 4 5 9 31 31 LEU 2.102 1.957 2.031 4 4 8 32 32 GLN 2.345 1.872 2.096 4 5 9 33 33 LYS 2.346 2.372 2.360 4 5 9 34 34 ALA 2.109 1.925 2.074 4 1 5 35 35 ASN 2.262 2.343 2.303 4 4 8 36 36 GLU 2.516 2.791 2.672 4 5 9 37 37 SER 2.398 2.394 2.397 4 2 6 38 38 LYS 2.335 2.376 2.358 4 5 9 39 39 THR 1.920 2.041 1.973 4 3 7 40 40 LEU 1.377 1.308 1.343 4 4 8 41 41 VAL 1.108 1.130 1.118 4 3 7 42 42 VAL .832 .784 .812 4 3 7 43 43 VAL .610 .851 .723 4 3 7 44 44 ASP .564 1.318 1.014 4 4 8 45 45 PHE .603 1.299 1.098 4 7 11 46 46 THR .835 .801 .821 4 3 7 47 47 ALA .857 .921 .870 4 1 5 48 48 SER .775 1.583 1.112 4 2 6 49 49 TRP 1.021 1.496 1.377 4 10 14 50 50 CYS 1.056 1.367 1.169 4 2 6 51 51 GLY 1.256 .000 1.256 4 0 4 52 52 PRO 1.054 1.785 1.415 4 3 7 53 53 CYS .537 1.033 .740 4 2 6 54 54 ARG .533 1.411 1.171 4 7 11 55 55 PHE .897 1.844 1.567 4 7 11 56 56 ILE .810 .777 .793 4 4 8 57 57 ALA .962 .714 .917 4 1 5 58 58 PRO 1.586 1.300 1.470 4 3 7 59 59 PHE 1.882 2.516 2.306 4 7 11 60 60 PHE 1.717 1.685 1.697 4 7 11 61 61 ALA 2.223 2.036 2.187 4 1 5 62 62 ASP 2.677 3.323 3.018 4 4 8 63 63 LEU 2.441 2.036 2.248 4 4 8 64 64 ALA 2.561 2.440 2.537 4 1 5 65 65 LYS 3.040 4.038 3.629 4 5 9 66 66 LYS 2.841 3.474 3.208 4 5 9 67 67 LEU 2.470 2.340 2.406 4 4 8 68 68 PRO 2.730 3.426 3.047 4 3 7 69 69 ASN 1.504 1.380 1.443 4 4 8 70 70 VAL 1.127 1.018 1.082 4 3 7 71 71 LEU 1.115 2.091 1.675 4 4 8 72 72 PHE 1.549 1.773 1.695 4 7 11 73 73 LEU 1.140 1.837 1.529 4 4 8 74 74 LYS .969 2.349 1.866 4 5 9 75 75 VAL .810 .947 .871 4 3 7 76 76 ASP 1.446 1.723 1.590 4 4 8 77 77 THR 1.852 1.653 1.769 4 3 7 78 78 ASP 2.392 2.501 2.447 4 4 8 79 79 GLU 2.588 2.713 2.658 4 5 9 80 80 LEU 2.525 2.535 2.530 4 4 8 81 81 LYS 2.880 3.421 3.192 4 5 9 82 82 SER 2.843 3.612 3.120 4 2 6 83 83 VAL 2.177 2.032 2.116 4 3 7 84 84 ALA 2.086 2.035 2.076 4 1 5 85 85 SER 2.602 3.251 2.835 4 2 6 86 86 ASP 2.289 2.596 2.447 4 4 8 87 87 TRP 1.576 1.356 1.422 4 10 14 88 88 ALA 2.248 2.404 2.280 4 1 5 89 89 ILE 2.720 1.635 2.244 4 4 8 90 90 GLN 3.456 6.688 5.492 4 5 9 91 91 ALA 1.876 2.306 1.969 4 1 5 92 92 MET 1.169 1.610 1.407 4 4 8 93 93 PRO .875 .727 .815 4 3 7 94 94 THR .700 1.362 1.037 4 3 7 95 95 PHE .229 1.790 1.434 4 7 11 96 96 MET .355 1.322 .968 4 4 8 97 97 PHE .388 1.250 1.024 4 7 11 98 98 LEU .954 1.455 1.230 4 4 8 99 99 LYS 1.198 1.203 1.201 4 5 9 100 100 GLU 1.512 1.337 1.417 4 5 9 101 101 GLY 1.556 .000 1.556 4 0 4 102 102 LYS 1.183 2.553 2.060 4 5 9 103 103 ILE .700 .868 .789 4 4 8 104 104 LEU .420 .883 .691 4 4 8 105 105 ASP .283 1.595 1.145 4 4 8 106 106 LYS .643 1.306 1.064 4 5 9 107 107 VAL .719 .971 .836 4 3 7 108 108 VAL 1.100 1.575 1.325 4 3 7 109 109 GLY 1.073 .000 1.073 4 0 4 110 110 ALA 1.269 1.283 1.272 4 1 5 111 111 LYS 1.367 2.957 2.385 4 5 9 112 112 LYS 1.547 2.422 2.079 4 5 9 113 113 ASP 1.765 2.525 2.178 4 4 8 114 114 GLU 1.724 2.718 2.329 4 5 9 115 115 LEU 1.544 1.928 1.747 4 4 8 116 116 GLN 1.829 2.316 2.113 4 5 9 117 117 SER 1.999 2.117 2.039 4 2 6 118 118 THR 1.710 1.324 1.556 4 3 7 119 119 ILE 1.907 1.896 1.902 4 4 8 120 120 ALA 2.366 2.510 2.396 4 1 5 121 121 LYS 2.245 1.909 2.065 4 5 9 122 122 HIS 2.440 1.606 1.982 4 6 10 123 123 LEU 2.753 4.057 3.467 4 4 8 124 124 ALA 2.727 2.949 2.784 3 1 4 ENDMDL Model RMS deviations: 2.7475 3.3648 3.0676 495 482 977 MODEL 12 1 1 MET 12.708 11.777 12.251 4 4 8 2 2 GLY 11.680 .000 11.680 4 0 4 3 3 HIS 11.811 11.160 11.425 4 6 10 4 4 HIS 10.829 11.347 11.143 4 6 10 5 5 HIS 9.176 12.723 11.437 4 6 10 6 6 HIS 7.713 11.413 10.097 4 6 10 7 7 HIS 4.542 2.985 3.688 4 6 10 8 8 HIS 3.677 6.897 5.827 4 6 10 9 9 LEU 3.243 4.130 3.713 4 4 8 10 10 GLU 4.243 7.731 6.419 4 5 9 11 11 MET 3.968 3.336 3.666 4 4 8 12 12 ALA 5.005 6.565 5.354 4 1 5 13 13 SER 3.150 3.027 3.110 4 2 6 14 14 GLU 2.800 4.762 4.010 4 5 9 15 15 GLU 3.821 6.436 5.431 4 5 9 16 16 GLY 3.590 .000 3.590 4 0 4 17 17 GLN 2.205 1.215 1.726 4 5 9 18 18 VAL 2.264 3.588 2.906 4 3 7 19 19 ILE 1.736 1.843 1.790 4 4 8 20 20 ALA 1.805 1.987 1.843 4 1 5 21 21 CYS 1.990 1.155 1.756 4 2 6 22 22 HIS 3.073 3.936 3.615 4 6 10 23 23 THR 2.124 2.449 2.269 4 3 7 24 24 VAL 1.094 1.632 1.351 4 3 7 25 25 GLU 1.205 2.849 2.270 4 5 9 26 26 THR 1.361 2.062 1.697 4 3 7 27 27 TRP .595 .730 .694 4 10 14 28 28 ASN .927 1.060 .996 4 4 8 29 29 GLU 1.713 1.919 1.830 4 5 9 30 30 GLN 1.833 2.101 1.986 4 5 9 31 31 LEU 1.955 1.467 1.728 4 4 8 32 32 GLN 2.433 3.124 2.838 4 5 9 33 33 LYS 3.027 2.829 2.919 4 5 9 34 34 ALA 2.990 2.599 2.916 4 1 5 35 35 ASN 3.075 3.164 3.119 4 4 8 36 36 GLU 3.217 4.423 3.933 4 5 9 37 37 SER 3.474 3.353 3.434 4 2 6 38 38 LYS 3.708 4.747 4.316 4 5 9 39 39 THR 3.065 3.117 3.087 4 3 7 40 40 LEU 2.742 4.177 3.533 4 4 8 41 41 VAL 2.204 1.966 2.106 4 3 7 42 42 VAL 1.703 1.971 1.822 4 3 7 43 43 VAL 1.011 .917 .972 4 3 7 44 44 ASP .423 1.098 .832 4 4 8 45 45 PHE .766 1.294 1.131 4 7 11 46 46 THR 1.549 1.230 1.421 4 3 7 47 47 ALA 2.215 2.584 2.294 4 1 5 48 48 SER 2.578 2.519 2.559 4 2 6 49 49 TRP 2.898 3.206 3.121 4 10 14 50 50 CYS 2.591 2.536 2.572 4 2 6 51 51 GLY 2.299 .000 2.299 4 0 4 52 52 PRO 1.860 2.032 1.936 4 3 7 53 53 CYS 1.937 2.253 2.048 4 2 6 54 54 ARG 2.119 4.253 3.625 4 7 11 55 55 PHE 1.841 1.992 1.939 4 7 11 56 56 ILE 1.231 .609 .971 4 4 8 57 57 ALA 1.744 1.791 1.754 4 1 5 58 58 PRO 2.273 2.199 2.242 4 3 7 59 59 PHE 1.989 1.881 1.921 4 7 11 60 60 PHE 1.998 1.983 1.989 4 7 11 61 61 ALA 2.590 2.629 2.598 4 1 5 62 62 ASP 2.926 3.165 3.048 4 4 8 63 63 LEU 2.834 2.328 2.593 4 4 8 64 64 ALA 3.119 2.742 3.047 4 1 5 65 65 LYS 3.928 3.389 3.638 4 5 9 66 66 LYS 4.137 2.854 3.483 4 5 9 67 67 LEU 3.884 3.616 3.753 4 4 8 68 68 PRO 4.951 5.738 5.302 4 3 7 69 69 ASN 4.705 4.994 4.851 4 4 8 70 70 VAL 3.532 3.313 3.440 4 3 7 71 71 LEU 2.556 2.697 2.627 4 4 8 72 72 PHE 1.989 2.398 2.258 4 7 11 73 73 LEU 1.179 1.260 1.220 4 4 8 74 74 LYS 1.017 1.419 1.256 4 5 9 75 75 VAL .959 .589 .821 4 3 7 76 76 ASP 1.862 2.655 2.293 4 4 8 77 77 THR 2.578 3.146 2.835 4 3 7 78 78 ASP 3.243 3.947 3.612 4 4 8 79 79 GLU 2.860 3.365 3.151 4 5 9 80 80 LEU 2.310 2.963 2.657 4 4 8 81 81 LYS 2.937 6.041 4.910 4 5 9 82 82 SER 2.759 2.813 2.777 4 2 6 83 83 VAL 2.539 2.458 2.505 4 3 7 84 84 ALA 2.716 2.693 2.711 4 1 5 85 85 SER 3.188 3.927 3.452 4 2 6 86 86 ASP 3.151 3.252 3.202 4 4 8 87 87 TRP 2.819 2.209 2.399 4 10 14 88 88 ALA 3.243 3.519 3.300 4 1 5 89 89 ILE 2.530 2.109 2.329 4 4 8 90 90 GLN 2.323 1.556 1.935 4 5 9 91 91 ALA 2.235 2.637 2.321 4 1 5 92 92 MET 1.701 2.306 2.026 4 4 8 93 93 PRO 1.169 .934 1.074 4 3 7 94 94 THR .962 1.453 1.197 4 3 7 95 95 PHE 1.186 .849 .985 4 7 11 96 96 MET 1.585 1.967 1.787 4 4 8 97 97 PHE 2.250 2.039 2.118 4 7 11 98 98 LEU 2.568 1.977 2.292 4 4 8 99 99 LYS 2.966 4.188 3.695 4 5 9 100 100 GLU 2.882 3.481 3.229 4 5 9 101 101 GLY 2.254 .000 2.254 4 0 4 102 102 LYS 2.540 2.814 2.696 4 5 9 103 103 ILE 2.746 2.236 2.504 4 4 8 104 104 LEU 3.209 3.616 3.418 4 4 8 105 105 ASP 2.855 3.599 3.249 4 4 8 106 106 LYS 2.543 3.613 3.182 4 5 9 107 107 VAL 1.775 1.627 1.713 4 3 7 108 108 VAL 1.894 2.576 2.212 4 3 7 109 109 GLY 1.370 .000 1.370 4 0 4 110 110 ALA 1.525 1.816 1.588 4 1 5 111 111 LYS .948 2.098 1.687 4 5 9 112 112 LYS .522 1.972 1.510 4 5 9 113 113 ASP 1.057 1.959 1.574 4 4 8 114 114 GLU 1.579 2.154 1.920 4 5 9 115 115 LEU 1.360 .824 1.124 4 4 8 116 116 GLN 1.832 1.680 1.749 4 5 9 117 117 SER 2.516 2.614 2.549 4 2 6 118 118 THR 2.684 2.407 2.569 4 3 7 119 119 ILE 3.036 2.638 2.844 4 4 8 120 120 ALA 3.555 3.155 3.479 4 1 5 121 121 LYS 4.055 4.020 4.036 4 5 9 122 122 HIS 4.424 3.489 3.890 4 6 10 123 123 LEU 4.551 4.532 4.541 4 4 8 124 124 ALA 5.829 5.724 5.803 3 1 4 ENDMDL Model RMS deviations: 3.5435 4.1358 3.8471 495 482 977 MODEL 13 1 1 MET 13.771 15.840 14.842 4 4 8 2 2 GLY 11.130 .000 11.130 4 0 4 3 3 HIS 9.029 10.350 9.843 4 6 10 4 4 HIS 6.522 6.639 6.593 4 6 10 5 5 HIS 4.180 7.103 6.104 4 6 10 6 6 HIS 3.346 4.383 4.001 4 6 10 7 7 HIS 1.788 4.372 3.570 4 6 10 8 8 HIS 1.205 4.146 3.300 4 6 10 9 9 LEU 3.503 6.147 5.003 4 4 8 10 10 GLU 2.850 6.035 4.883 4 5 9 11 11 MET 2.102 1.912 2.010 4 4 8 12 12 ALA 2.075 3.737 2.497 4 1 5 13 13 SER .889 1.932 1.331 4 2 6 14 14 GLU 1.506 2.277 1.972 4 5 9 15 15 GLU 1.090 1.814 1.535 4 5 9 16 16 GLY 1.358 .000 1.358 4 0 4 17 17 GLN 1.325 1.689 1.538 4 5 9 18 18 VAL 1.537 1.292 1.437 4 3 7 19 19 ILE 1.686 2.296 2.014 4 4 8 20 20 ALA 1.892 1.974 1.909 4 1 5 21 21 CYS 1.555 1.215 1.450 4 2 6 22 22 HIS 1.992 3.167 2.758 4 6 10 23 23 THR 1.307 1.345 1.324 4 3 7 24 24 VAL .974 1.513 1.234 4 3 7 25 25 GLU 1.080 1.807 1.527 4 5 9 26 26 THR 1.150 1.468 1.296 4 3 7 27 27 TRP .824 .672 .719 4 10 14 28 28 ASN .729 .929 .835 4 4 8 29 29 GLU .920 1.765 1.451 4 5 9 30 30 GLN .974 1.257 1.140 4 5 9 31 31 LEU .739 .558 .655 4 4 8 32 32 GLN .835 1.509 1.255 4 5 9 33 33 LYS 1.145 2.317 1.888 4 5 9 34 34 ALA 1.243 1.293 1.253 4 1 5 35 35 ASN 1.049 1.091 1.070 4 4 8 36 36 GLU 1.157 1.936 1.636 4 5 9 37 37 SER 1.523 1.554 1.534 4 2 6 38 38 LYS 1.453 1.880 1.703 4 5 9 39 39 THR 1.460 1.585 1.515 4 3 7 40 40 LEU 1.558 1.861 1.716 4 4 8 41 41 VAL 1.049 .734 .927 4 3 7 42 42 VAL .854 .879 .865 4 3 7 43 43 VAL .461 .501 .478 4 3 7 44 44 ASP .629 1.091 .890 4 4 8 45 45 PHE .766 1.048 .955 4 7 11 46 46 THR 1.363 1.022 1.228 4 3 7 47 47 ALA 1.511 1.722 1.555 4 1 5 48 48 SER 1.990 3.311 2.509 4 2 6 49 49 TRP 2.184 2.424 2.358 4 10 14 50 50 CYS 1.891 1.692 1.827 4 2 6 51 51 GLY 1.887 .000 1.887 4 0 4 52 52 PRO 1.444 1.622 1.523 4 3 7 53 53 CYS 1.313 1.398 1.342 4 2 6 54 54 ARG 1.591 2.529 2.234 4 7 11 55 55 PHE 1.545 1.745 1.675 4 7 11 56 56 ILE 1.311 1.116 1.218 4 4 8 57 57 ALA 1.449 1.614 1.484 4 1 5 58 58 PRO 1.542 1.673 1.599 4 3 7 59 59 PHE 1.143 1.325 1.262 4 7 11 60 60 PHE 1.039 1.134 1.100 4 7 11 61 61 ALA 1.221 1.309 1.239 4 1 5 62 62 ASP 1.300 1.850 1.599 4 4 8 63 63 LEU 1.098 2.058 1.650 4 4 8 64 64 ALA 1.026 1.022 1.025 4 1 5 65 65 LYS .995 1.868 1.542 4 5 9 66 66 LYS 1.156 2.639 2.113 4 5 9 67 67 LEU 1.353 1.709 1.542 4 4 8 68 68 PRO 2.029 2.211 2.109 4 3 7 69 69 ASN 2.126 5.173 3.955 4 4 8 70 70 VAL 2.138 1.847 2.018 4 3 7 71 71 LEU 1.820 2.428 2.146 4 4 8 72 72 PHE 1.472 1.672 1.602 4 7 11 73 73 LEU 1.056 1.158 1.109 4 4 8 74 74 LYS 1.201 1.421 1.328 4 5 9 75 75 VAL 1.218 1.082 1.162 4 3 7 76 76 ASP 1.606 2.267 1.965 4 4 8 77 77 THR 1.817 1.535 1.702 4 3 7 78 78 ASP 2.293 3.174 2.769 4 4 8 79 79 GLU 2.030 2.445 2.270 4 5 9 80 80 LEU 1.830 1.789 1.810 4 4 8 81 81 LYS 1.917 2.534 2.281 4 5 9 82 82 SER 1.910 2.685 2.199 4 2 6 83 83 VAL 1.402 1.465 1.429 4 3 7 84 84 ALA 1.257 1.232 1.252 4 1 5 85 85 SER 1.637 1.705 1.660 4 2 6 86 86 ASP 1.488 1.827 1.666 4 4 8 87 87 TRP 1.022 .680 .793 4 10 14 88 88 ALA 1.338 1.597 1.394 4 1 5 89 89 ILE 1.073 .928 1.003 4 4 8 90 90 GLN 1.410 2.331 1.975 4 5 9 91 91 ALA 1.385 1.479 1.405 4 1 5 92 92 MET 1.278 1.370 1.325 4 4 8 93 93 PRO .909 .973 .937 4 3 7 94 94 THR .540 .634 .582 4 3 7 95 95 PHE .223 .549 .458 4 7 11 96 96 MET .403 1.210 .902 4 4 8 97 97 PHE .706 1.007 .909 4 7 11 98 98 LEU 1.002 .933 .968 4 4 8 99 99 LYS 1.403 1.870 1.678 4 5 9 100 100 GLU 1.534 2.437 2.084 4 5 9 101 101 GLY 1.267 .000 1.267 4 0 4 102 102 LYS 1.271 1.805 1.590 4 5 9 103 103 ILE 1.095 .958 1.029 4 4 8 104 104 LEU .963 1.223 1.100 4 4 8 105 105 ASP .722 1.338 1.075 4 4 8 106 106 LYS .596 1.422 1.132 4 5 9 107 107 VAL .469 .457 .464 4 3 7 108 108 VAL .810 1.044 .917 4 3 7 109 109 GLY .873 .000 .873 4 0 4 110 110 ALA 1.035 1.386 1.114 4 1 5 111 111 LYS .433 1.798 1.371 4 5 9 112 112 LYS .384 2.092 1.580 4 5 9 113 113 ASP .678 1.878 1.412 4 4 8 114 114 GLU .639 1.912 1.488 4 5 9 115 115 LEU .523 .508 .516 4 4 8 116 116 GLN 1.019 2.042 1.667 4 5 9 117 117 SER 1.208 1.027 1.151 4 2 6 118 118 THR .967 .715 .868 4 3 7 119 119 ILE 1.230 1.376 1.305 4 4 8 120 120 ALA 1.544 1.696 1.575 4 1 5 121 121 LYS 1.400 3.212 2.570 4 5 9 122 122 HIS 1.265 1.044 1.137 4 6 10 123 123 LEU 1.840 2.634 2.272 4 4 8 124 124 ALA 1.713 1.574 1.679 3 1 4 ENDMDL Model RMS deviations: 2.3738 2.9877 2.6942 495 482 977 MODEL 14 1 1 MET 11.527 13.692 12.656 4 4 8 2 2 GLY 8.834 .000 8.834 4 0 4 3 3 HIS 6.744 6.061 6.343 4 6 10 4 4 HIS 5.442 5.482 5.466 4 6 10 5 5 HIS 4.575 5.006 4.839 4 6 10 6 6 HIS 3.079 4.153 3.760 4 6 10 7 7 HIS 2.163 4.385 3.661 4 6 10 8 8 HIS 2.069 4.909 4.021 4 6 10 9 9 LEU 2.095 5.327 4.047 4 4 8 10 10 GLU 1.849 4.000 3.226 4 5 9 11 11 MET 2.577 6.667 5.054 4 4 8 12 12 ALA 4.492 5.290 4.663 4 1 5 13 13 SER 3.723 5.327 4.324 4 2 6 14 14 GLU 2.337 2.269 2.300 4 5 9 15 15 GLU 2.144 2.990 2.648 4 5 9 16 16 GLY 2.189 .000 2.189 4 0 4 17 17 GLN 1.580 2.056 1.860 4 5 9 18 18 VAL 1.023 1.275 1.138 4 3 7 19 19 ILE .836 1.528 1.232 4 4 8 20 20 ALA .903 .940 .911 4 1 5 21 21 CYS .781 .768 .777 4 2 6 22 22 HIS 1.286 1.397 1.354 4 6 10 23 23 THR 1.455 1.808 1.615 4 3 7 24 24 VAL 1.690 2.216 1.933 4 3 7 25 25 GLU 1.933 3.420 2.856 4 5 9 26 26 THR 1.570 1.563 1.567 4 3 7 27 27 TRP 1.319 1.110 1.174 4 10 14 28 28 ASN 1.829 2.959 2.460 4 4 8 29 29 GLU 1.652 2.157 1.949 4 5 9 30 30 GLN .861 1.285 1.117 4 5 9 31 31 LEU 1.012 1.230 1.126 4 4 8 32 32 GLN 1.204 2.634 2.121 4 5 9 33 33 LYS .661 1.759 1.383 4 5 9 34 34 ALA .815 .612 .778 4 1 5 35 35 ASN 1.200 1.713 1.479 4 4 8 36 36 GLU .951 2.635 2.064 4 5 9 37 37 SER 1.447 1.122 1.347 4 2 6 38 38 LYS 1.811 3.734 3.034 4 5 9 39 39 THR 1.424 1.450 1.435 4 3 7 40 40 LEU 1.348 1.793 1.586 4 4 8 41 41 VAL .779 .365 .636 4 3 7 42 42 VAL .653 1.068 .856 4 3 7 43 43 VAL .453 .223 .372 4 3 7 44 44 ASP .315 1.147 .841 4 4 8 45 45 PHE .373 1.043 .862 4 7 11 46 46 THR .269 .521 .397 4 3 7 47 47 ALA .202 .188 .199 4 1 5 48 48 SER .446 1.054 .709 4 2 6 49 49 TRP .931 1.181 1.115 4 10 14 50 50 CYS .848 1.039 .916 4 2 6 51 51 GLY .970 .000 .970 4 0 4 52 52 PRO .960 1.056 1.002 4 3 7 53 53 CYS .984 1.053 1.007 4 2 6 54 54 ARG .942 1.878 1.602 4 7 11 55 55 PHE .949 1.599 1.398 4 7 11 56 56 ILE .840 .937 .890 4 4 8 57 57 ALA .484 .371 .463 4 1 5 58 58 PRO .696 .534 .632 4 3 7 59 59 PHE 1.380 2.721 2.324 4 7 11 60 60 PHE 1.212 1.236 1.227 4 7 11 61 61 ALA 1.173 .809 1.110 4 1 5 62 62 ASP 1.625 1.992 1.818 4 4 8 63 63 LEU 2.006 2.170 2.090 4 4 8 64 64 ALA 2.053 1.789 2.003 4 1 5 65 65 LYS 2.277 1.449 1.863 4 5 9 66 66 LYS 2.462 3.158 2.870 4 5 9 67 67 LEU 2.279 2.493 2.389 4 4 8 68 68 PRO 2.393 2.598 2.483 4 3 7 69 69 ASN 2.400 3.932 3.257 4 4 8 70 70 VAL 1.751 1.741 1.746 4 3 7 71 71 LEU 1.210 1.854 1.566 4 4 8 72 72 PHE .877 1.524 1.326 4 7 11 73 73 LEU .479 .450 .464 4 4 8 74 74 LYS .432 .937 .756 4 5 9 75 75 VAL .330 .359 .343 4 3 7 76 76 ASP .674 .969 .835 4 4 8 77 77 THR .844 .743 .803 4 3 7 78 78 ASP 1.048 1.712 1.419 4 4 8 79 79 GLU .906 2.111 1.686 4 5 9 80 80 LEU .933 1.540 1.273 4 4 8 81 81 LYS 1.234 1.585 1.440 4 5 9 82 82 SER 1.574 1.707 1.619 4 2 6 83 83 VAL 1.212 1.211 1.212 4 3 7 84 84 ALA 1.062 .914 1.034 4 1 5 85 85 SER 1.289 1.723 1.448 4 2 6 86 86 ASP 1.221 1.714 1.488 4 4 8 87 87 TRP .780 1.068 .994 4 10 14 88 88 ALA 1.030 1.012 1.027 4 1 5 89 89 ILE 1.335 .890 1.135 4 4 8 90 90 GLN 1.595 2.064 1.870 4 5 9 91 91 ALA 1.472 1.532 1.485 4 1 5 92 92 MET .901 .992 .948 4 4 8 93 93 PRO .667 .640 .655 4 3 7 94 94 THR .492 .634 .557 4 3 7 95 95 PHE .544 .677 .632 4 7 11 96 96 MET .578 1.405 1.074 4 4 8 97 97 PHE .973 1.430 1.283 4 7 11 98 98 LEU 1.225 1.763 1.518 4 4 8 99 99 LYS 1.594 1.950 1.800 4 5 9 100 100 GLU 1.976 1.813 1.887 4 5 9 101 101 GLY 1.947 .000 1.947 4 0 4 102 102 LYS 1.788 4.147 3.312 4 5 9 103 103 ILE 1.494 1.212 1.360 4 4 8 104 104 LEU 1.506 1.626 1.567 4 4 8 105 105 ASP 1.079 1.856 1.518 4 4 8 106 106 LYS 1.028 1.331 1.206 4 5 9 107 107 VAL .879 .957 .913 4 3 7 108 108 VAL 1.013 1.092 1.048 4 3 7 109 109 GLY 1.007 .000 1.007 4 0 4 110 110 ALA 1.035 1.122 1.053 4 1 5 111 111 LYS .953 1.519 1.298 4 5 9 112 112 LYS 1.002 2.167 1.748 4 5 9 113 113 ASP 1.152 1.110 1.131 4 4 8 114 114 GLU 1.263 1.219 1.239 4 5 9 115 115 LEU 1.144 1.118 1.131 4 4 8 116 116 GLN 1.224 .907 1.060 4 5 9 117 117 SER 1.259 1.399 1.308 4 2 6 118 118 THR 1.228 1.176 1.206 4 3 7 119 119 ILE 1.219 1.279 1.249 4 4 8 120 120 ALA 1.365 1.409 1.374 4 1 5 121 121 LYS 1.429 1.434 1.432 4 5 9 122 122 HIS 1.333 1.277 1.300 4 6 10 123 123 LEU 1.426 1.366 1.396 4 4 8 124 124 ALA 2.274 1.577 2.121 3 1 4 ENDMDL Model RMS deviations: 2.1349 2.6755 2.4168 495 482 977 MODEL 15 1 1 MET 30.605 34.795 32.767 4 4 8 2 2 GLY 27.756 .000 27.756 4 0 4 3 3 HIS 23.773 22.976 23.298 4 6 10 4 4 HIS 21.887 22.919 22.512 4 6 10 5 5 HIS 18.762 21.416 20.396 4 6 10 6 6 HIS 15.095 15.966 15.624 4 6 10 7 7 HIS 10.302 11.227 10.866 4 6 10 8 8 HIS 5.575 7.569 6.841 4 6 10 9 9 LEU 2.303 4.221 3.400 4 4 8 10 10 GLU 1.285 2.784 2.245 4 5 9 11 11 MET 2.726 5.717 4.479 4 4 8 12 12 ALA 4.135 3.815 4.073 4 1 5 13 13 SER 5.186 5.626 5.337 4 2 6 14 14 GLU 6.533 7.147 6.881 4 5 9 15 15 GLU 6.058 6.349 6.221 4 5 9 16 16 GLY 5.616 .000 5.616 4 0 4 17 17 GLN 4.669 5.137 4.934 4 5 9 18 18 VAL 4.143 3.782 3.992 4 3 7 19 19 ILE 3.848 4.379 4.122 4 4 8 20 20 ALA 4.394 4.564 4.428 4 1 5 21 21 CYS 4.204 3.554 3.999 4 2 6 22 22 HIS 5.270 5.389 5.342 4 6 10 23 23 THR 4.852 5.718 5.240 4 3 7 24 24 VAL 4.413 4.376 4.397 4 3 7 25 25 GLU 4.771 6.271 5.654 4 5 9 26 26 THR 4.360 4.945 4.620 4 3 7 27 27 TRP 3.181 2.159 2.494 4 10 14 28 28 ASN 2.850 2.755 2.803 4 4 8 29 29 GLU 3.514 4.841 4.302 4 5 9 30 30 GLN 3.170 4.661 4.067 4 5 9 31 31 LEU 2.165 1.444 1.840 4 4 8 32 32 GLN 2.646 3.957 3.437 4 5 9 33 33 LYS 3.559 5.559 4.774 4 5 9 34 34 ALA 3.215 2.818 3.140 4 1 5 35 35 ASN 2.990 2.233 2.639 4 4 8 36 36 GLU 3.852 3.639 3.735 4 5 9 37 37 SER 4.414 4.600 4.477 4 2 6 38 38 LYS 4.197 5.586 5.016 4 5 9 39 39 THR 3.720 4.257 3.959 4 3 7 40 40 LEU 3.185 3.288 3.237 4 4 8 41 41 VAL 2.073 2.088 2.080 4 3 7 42 42 VAL 1.384 1.863 1.607 4 3 7 43 43 VAL .704 .777 .736 4 3 7 44 44 ASP 1.650 2.229 1.961 4 4 8 45 45 PHE 2.203 1.808 1.961 4 7 11 46 46 THR 3.149 3.474 3.293 4 3 7 47 47 ALA 4.290 4.483 4.330 4 1 5 48 48 SER 4.998 5.301 5.101 4 2 6 49 49 TRP 5.267 5.418 5.375 4 10 14 50 50 CYS 4.486 4.118 4.367 4 2 6 51 51 GLY 3.967 .000 3.967 4 0 4 52 52 PRO 3.164 3.341 3.241 4 3 7 53 53 CYS 3.399 3.638 3.481 4 2 6 54 54 ARG 3.745 3.882 3.833 4 7 11 55 55 PHE 2.959 2.397 2.615 4 7 11 56 56 ILE 2.369 1.871 2.135 4 4 8 57 57 ALA 2.926 3.376 3.022 4 1 5 58 58 PRO 3.306 3.647 3.456 4 3 7 59 59 PHE 2.493 2.012 2.199 4 7 11 60 60 PHE 2.430 2.030 2.184 4 7 11 61 61 ALA 3.274 3.511 3.323 4 1 5 62 62 ASP 3.355 3.293 3.324 4 4 8 63 63 LEU 3.116 1.963 2.604 4 4 8 64 64 ALA 3.921 3.750 3.887 4 1 5 65 65 LYS 4.879 5.887 5.462 4 5 9 66 66 LYS 4.845 3.046 3.948 4 5 9 67 67 LEU 4.576 3.537 4.090 4 4 8 68 68 PRO 5.506 6.678 6.036 4 3 7 69 69 ASN 4.735 4.398 4.570 4 4 8 70 70 VAL 3.612 3.306 3.484 4 3 7 71 71 LEU 2.958 3.130 3.045 4 4 8 72 72 PHE 2.860 2.830 2.841 4 7 11 73 73 LEU 2.357 2.459 2.409 4 4 8 74 74 LYS 3.027 3.492 3.293 4 5 9 75 75 VAL 3.085 2.851 2.987 4 3 7 76 76 ASP 4.151 4.830 4.503 4 4 8 77 77 THR 4.847 4.235 4.595 4 3 7 78 78 ASP 6.170 7.061 6.630 4 4 8 79 79 GLU 6.253 6.550 6.419 4 5 9 80 80 LEU 5.010 4.723 4.869 4 4 8 81 81 LYS 5.446 8.205 7.112 4 5 9 82 82 SER 4.865 5.407 5.052 4 2 6 83 83 VAL 3.839 3.440 3.674 4 3 7 84 84 ALA 4.351 4.761 4.436 4 1 5 85 85 SER 4.830 6.102 5.288 4 2 6 86 86 ASP 3.936 3.481 3.716 4 4 8 87 87 TRP 3.384 1.866 2.400 4 10 14 88 88 ALA 4.410 5.201 4.579 4 1 5 89 89 ILE 4.567 3.496 4.067 4 4 8 90 90 GLN 4.895 6.369 5.761 4 5 9 91 91 ALA 3.764 3.952 3.802 4 1 5 92 92 MET 3.578 4.238 3.922 4 4 8 93 93 PRO 2.640 2.762 2.693 4 3 7 94 94 THR 1.755 2.341 2.027 4 3 7 95 95 PHE .770 1.063 .967 4 7 11 96 96 MET .489 1.742 1.279 4 4 8 97 97 PHE 1.416 1.449 1.437 4 7 11 98 98 LEU 2.091 1.281 1.734 4 4 8 99 99 LYS 2.906 4.491 3.868 4 5 9 100 100 GLU 3.020 4.101 3.660 4 5 9 101 101 GLY 2.033 .000 2.033 4 0 4 102 102 LYS 2.219 2.714 2.506 4 5 9 103 103 ILE 2.436 1.857 2.166 4 4 8 104 104 LEU 3.122 3.757 3.454 4 4 8 105 105 ASP 2.295 2.750 2.533 4 4 8 106 106 LYS 2.061 3.025 2.641 4 5 9 107 107 VAL 1.690 1.406 1.574 4 3 7 108 108 VAL 2.491 2.903 2.676 4 3 7 109 109 GLY 2.340 .000 2.340 4 0 4 110 110 ALA 2.070 2.254 2.108 4 1 5 111 111 LYS 1.032 1.946 1.606 4 5 9 112 112 LYS .634 1.776 1.389 4 5 9 113 113 ASP .988 1.416 1.221 4 4 8 114 114 GLU 1.308 2.857 2.301 4 5 9 115 115 LEU 1.103 .633 .899 4 4 8 116 116 GLN 1.752 3.395 2.787 4 5 9 117 117 SER 2.290 2.307 2.295 4 2 6 118 118 THR 2.220 1.830 2.062 4 3 7 119 119 ILE 2.554 2.160 2.365 4 4 8 120 120 ALA 3.207 2.966 3.160 4 1 5 121 121 LYS 3.497 3.507 3.503 4 5 9 122 122 HIS 3.734 2.970 3.297 4 6 10 123 123 LEU 3.650 3.580 3.615 4 4 8 124 124 ALA 4.756 5.238 4.881 3 1 4 ENDMDL Model RMS deviations: 6.3484 6.9507 6.6524 495 482 977 MODEL 16 1 1 MET 11.980 13.585 12.807 4 4 8 2 2 GLY 10.678 .000 10.678 4 0 4 3 3 HIS 11.671 15.268 13.941 4 6 10 4 4 HIS 9.257 12.565 11.358 4 6 10 5 5 HIS 6.946 6.018 6.405 4 6 10 6 6 HIS 5.546 7.926 7.071 4 6 10 7 7 HIS 3.451 5.181 4.568 4 6 10 8 8 HIS 4.014 6.855 5.885 4 6 10 9 9 LEU 2.268 1.405 1.887 4 4 8 10 10 GLU 2.405 5.122 4.141 4 5 9 11 11 MET 1.591 3.951 3.012 4 4 8 12 12 ALA 2.170 2.110 2.158 4 1 5 13 13 SER 3.929 6.083 4.757 4 2 6 14 14 GLU 4.519 5.021 4.804 4 5 9 15 15 GLU 3.506 2.913 3.190 4 5 9 16 16 GLY 2.595 .000 2.595 4 0 4 17 17 GLN 2.040 4.060 3.318 4 5 9 18 18 VAL 1.514 1.948 1.713 4 3 7 19 19 ILE 1.469 1.856 1.674 4 4 8 20 20 ALA 1.605 1.522 1.589 4 1 5 21 21 CYS 1.491 1.174 1.393 4 2 6 22 22 HIS 1.908 2.503 2.283 4 6 10 23 23 THR 1.424 2.027 1.709 4 3 7 24 24 VAL .908 1.333 1.110 4 3 7 25 25 GLU 1.062 1.411 1.268 4 5 9 26 26 THR 1.174 1.478 1.313 4 3 7 27 27 TRP .884 .586 .684 4 10 14 28 28 ASN .853 .894 .874 4 4 8 29 29 GLU 1.206 1.588 1.431 4 5 9 30 30 GLN 1.099 1.278 1.202 4 5 9 31 31 LEU .928 .679 .813 4 4 8 32 32 GLN 1.091 1.753 1.495 4 5 9 33 33 LYS 1.342 1.720 1.563 4 5 9 34 34 ALA 1.402 1.374 1.397 4 1 5 35 35 ASN 1.150 1.014 1.084 4 4 8 36 36 GLU 1.412 3.308 2.639 4 5 9 37 37 SER 1.942 1.996 1.960 4 2 6 38 38 LYS 1.921 3.108 2.647 4 5 9 39 39 THR 1.710 1.959 1.821 4 3 7 40 40 LEU 1.718 1.857 1.789 4 4 8 41 41 VAL 1.146 .922 1.056 4 3 7 42 42 VAL .883 .978 .925 4 3 7 43 43 VAL .453 .412 .436 4 3 7 44 44 ASP .563 1.260 .976 4 4 8 45 45 PHE .796 1.081 .987 4 7 11 46 46 THR 1.767 1.604 1.699 4 3 7 47 47 ALA 2.634 3.140 2.743 4 1 5 48 48 SER 3.374 3.229 3.327 4 2 6 49 49 TRP 3.613 4.414 4.201 4 10 14 50 50 CYS 2.654 2.655 2.654 4 2 6 51 51 GLY 1.696 .000 1.696 4 0 4 52 52 PRO 1.063 1.108 1.082 4 3 7 53 53 CYS 1.857 2.252 1.997 4 2 6 54 54 ARG 2.305 4.354 3.741 4 7 11 55 55 PHE 1.897 1.916 1.909 4 7 11 56 56 ILE 1.713 1.281 1.513 4 4 8 57 57 ALA 2.227 2.347 2.251 4 1 5 58 58 PRO 2.830 3.076 2.938 4 3 7 59 59 PHE 2.435 2.723 2.622 4 7 11 60 60 PHE 1.976 1.389 1.627 4 7 11 61 61 ALA 2.476 2.642 2.510 4 1 5 62 62 ASP 2.660 2.930 2.798 4 4 8 63 63 LEU 2.170 2.044 2.108 4 4 8 64 64 ALA 2.129 2.129 2.129 4 1 5 65 65 LYS 2.555 3.204 2.934 4 5 9 66 66 LYS 2.443 3.133 2.847 4 5 9 67 67 LEU 2.260 2.045 2.155 4 4 8 68 68 PRO 2.360 2.628 2.479 4 3 7 69 69 ASN 1.943 1.482 1.728 4 4 8 70 70 VAL 1.809 1.692 1.760 4 3 7 71 71 LEU 1.517 1.909 1.724 4 4 8 72 72 PHE 1.393 1.674 1.578 4 7 11 73 73 LEU .996 1.409 1.220 4 4 8 74 74 LYS 1.093 2.536 2.026 4 5 9 75 75 VAL 1.026 .898 .973 4 3 7 76 76 ASP 1.842 2.354 2.114 4 4 8 77 77 THR 1.952 1.998 1.972 4 3 7 78 78 ASP 1.942 2.348 2.155 4 4 8 79 79 GLU 1.833 2.219 2.057 4 5 9 80 80 LEU 1.424 2.817 2.232 4 4 8 81 81 LYS 1.970 3.718 3.067 4 5 9 82 82 SER 2.115 2.346 2.195 4 2 6 83 83 VAL 1.824 1.467 1.680 4 3 7 84 84 ALA 2.413 2.620 2.456 4 1 5 85 85 SER 3.047 3.141 3.079 4 2 6 86 86 ASP 2.564 2.269 2.421 4 4 8 87 87 TRP 2.449 1.661 1.919 4 10 14 88 88 ALA 2.811 3.003 2.850 4 1 5 89 89 ILE 2.938 1.866 2.461 4 4 8 90 90 GLN 3.519 5.927 5.002 4 5 9 91 91 ALA 2.275 2.018 2.226 4 1 5 92 92 MET 1.777 2.588 2.220 4 4 8 93 93 PRO 1.191 1.239 1.212 4 3 7 94 94 THR .738 1.119 .921 4 3 7 95 95 PHE .282 .822 .678 4 7 11 96 96 MET .382 1.062 .798 4 4 8 97 97 PHE 1.057 1.372 1.267 4 7 11 98 98 LEU 1.358 .909 1.156 4 4 8 99 99 LYS 1.691 2.609 2.248 4 5 9 100 100 GLU 1.438 2.357 2.001 4 5 9 101 101 GLY 1.058 .000 1.058 4 0 4 102 102 LYS 1.481 2.675 2.225 4 5 9 103 103 ILE 1.761 3.030 2.478 4 4 8 104 104 LEU 2.167 2.472 2.324 4 4 8 105 105 ASP 1.456 2.466 2.025 4 4 8 106 106 LYS 1.125 1.353 1.256 4 5 9 107 107 VAL .936 1.089 1.005 4 3 7 108 108 VAL 1.339 1.542 1.429 4 3 7 109 109 GLY 1.121 .000 1.121 4 0 4 110 110 ALA .836 .735 .817 4 1 5 111 111 LYS 1.449 1.708 1.598 4 5 9 112 112 LYS 2.041 2.700 2.429 4 5 9 113 113 ASP 2.529 4.397 3.587 4 4 8 114 114 GLU 2.305 3.814 3.232 4 5 9 115 115 LEU 2.171 1.528 1.878 4 4 8 116 116 GLN 2.803 3.288 3.082 4 5 9 117 117 SER 3.006 3.419 3.150 4 2 6 118 118 THR 2.693 2.266 2.519 4 3 7 119 119 ILE 3.007 2.975 2.991 4 4 8 120 120 ALA 3.455 3.591 3.483 4 1 5 121 121 LYS 3.333 2.842 3.070 4 5 9 122 122 HIS 3.207 2.741 2.937 4 6 10 123 123 LEU 3.883 4.302 4.098 4 4 8 124 124 ALA 3.507 3.266 3.448 3 1 4 ENDMDL Model RMS deviations: 2.9696 3.8269 3.4195 495 482 977 MODEL 17 1 1 MET 14.045 14.059 14.052 4 4 8 2 2 GLY 11.067 .000 11.067 4 0 4 3 3 HIS 8.525 8.918 8.763 4 6 10 4 4 HIS 5.889 7.539 6.926 4 6 10 5 5 HIS 4.086 7.129 6.097 4 6 10 6 6 HIS 2.163 3.398 2.967 4 6 10 7 7 HIS 3.590 6.954 5.845 4 6 10 8 8 HIS 4.331 3.941 4.102 4 6 10 9 9 LEU 4.690 7.159 6.051 4 4 8 10 10 GLU 4.300 1.900 3.197 4 5 9 11 11 MET 4.509 6.866 5.808 4 4 8 12 12 ALA 5.459 6.634 5.713 4 1 5 13 13 SER 3.719 4.921 4.158 4 2 6 14 14 GLU 2.104 1.466 1.778 4 5 9 15 15 GLU 1.297 1.713 1.542 4 5 9 16 16 GLY 1.088 .000 1.088 4 0 4 17 17 GLN .958 1.963 1.596 4 5 9 18 18 VAL .826 1.247 1.028 4 3 7 19 19 ILE .914 1.134 1.030 4 4 8 20 20 ALA 1.186 1.342 1.219 4 1 5 21 21 CYS 1.090 .815 1.006 4 2 6 22 22 HIS 1.489 1.567 1.536 4 6 10 23 23 THR 1.387 1.827 1.591 4 3 7 24 24 VAL 1.288 1.599 1.429 4 3 7 25 25 GLU 1.617 2.999 2.482 4 5 9 26 26 THR 1.443 1.515 1.475 4 3 7 27 27 TRP .979 .537 .693 4 10 14 28 28 ASN .899 .755 .830 4 4 8 29 29 GLU 1.125 1.474 1.330 4 5 9 30 30 GLN 1.166 1.626 1.440 4 5 9 31 31 LEU .936 .848 .893 4 4 8 32 32 GLN 1.028 1.290 1.181 4 5 9 33 33 LYS 1.177 1.485 1.357 4 5 9 34 34 ALA 1.094 .983 1.073 4 1 5 35 35 ASN 1.301 1.489 1.398 4 4 8 36 36 GLU 1.578 1.539 1.557 4 5 9 37 37 SER 1.616 1.570 1.601 4 2 6 38 38 LYS 1.556 1.490 1.520 4 5 9 39 39 THR 1.157 .973 1.082 4 3 7 40 40 LEU 1.036 1.282 1.165 4 4 8 41 41 VAL .770 .766 .769 4 3 7 42 42 VAL .558 .778 .662 4 3 7 43 43 VAL .306 .329 .316 4 3 7 44 44 ASP .404 .884 .687 4 4 8 45 45 PHE .682 1.151 1.006 4 7 11 46 46 THR 1.178 1.211 1.192 4 3 7 47 47 ALA 1.286 1.673 1.372 4 1 5 48 48 SER 1.376 1.671 1.481 4 2 6 49 49 TRP 1.307 1.734 1.623 4 10 14 50 50 CYS 1.068 1.011 1.049 4 2 6 51 51 GLY .817 .000 .817 4 0 4 52 52 PRO .859 .818 .842 4 3 7 53 53 CYS .935 .894 .922 4 2 6 54 54 ARG 1.042 3.423 2.802 4 7 11 55 55 PHE 1.044 1.775 1.549 4 7 11 56 56 ILE .647 .520 .587 4 4 8 57 57 ALA .693 .770 .709 4 1 5 58 58 PRO .700 .905 .794 4 3 7 59 59 PHE .428 .891 .756 4 7 11 60 60 PHE .609 .933 .830 4 7 11 61 61 ALA .772 .794 .776 4 1 5 62 62 ASP .845 1.188 1.031 4 4 8 63 63 LEU .769 1.447 1.159 4 4 8 64 64 ALA .729 .729 .729 4 1 5 65 65 LYS .763 1.673 1.347 4 5 9 66 66 LYS .823 2.615 2.025 4 5 9 67 67 LEU .889 1.211 1.062 4 4 8 68 68 PRO .787 .766 .778 4 3 7 69 69 ASN 1.152 1.713 1.459 4 4 8 70 70 VAL 1.042 1.063 1.051 4 3 7 71 71 LEU .932 1.451 1.220 4 4 8 72 72 PHE .641 1.072 .938 4 7 11 73 73 LEU .429 .598 .521 4 4 8 74 74 LYS .628 .896 .788 4 5 9 75 75 VAL .713 .671 .695 4 3 7 76 76 ASP .919 1.283 1.116 4 4 8 77 77 THR .977 1.908 1.451 4 3 7 78 78 ASP 1.189 1.510 1.359 4 4 8 79 79 GLU 1.264 1.893 1.643 4 5 9 80 80 LEU 1.243 1.766 1.527 4 4 8 81 81 LYS 1.393 1.593 1.507 4 5 9 82 82 SER 1.633 1.823 1.699 4 2 6 83 83 VAL 1.403 1.342 1.377 4 3 7 84 84 ALA 1.388 1.333 1.377 4 1 5 85 85 SER 1.618 2.342 1.890 4 2 6 86 86 ASP 1.344 1.503 1.426 4 4 8 87 87 TRP 1.214 .547 .797 4 10 14 88 88 ALA 1.682 1.621 1.670 4 1 5 89 89 ILE 1.932 1.260 1.631 4 4 8 90 90 GLN 2.534 3.860 3.336 4 5 9 91 91 ALA 1.948 1.808 1.921 4 1 5 92 92 MET 1.167 1.883 1.566 4 4 8 93 93 PRO .686 .674 .681 4 3 7 94 94 THR .608 .967 .782 4 3 7 95 95 PHE .498 .495 .496 4 7 11 96 96 MET .387 1.112 .833 4 4 8 97 97 PHE .819 1.084 .996 4 7 11 98 98 LEU .829 1.374 1.135 4 4 8 99 99 LYS .769 .979 .891 4 5 9 100 100 GLU .755 1.393 1.154 4 5 9 101 101 GLY .490 .000 .490 4 0 4 102 102 LYS .583 1.197 .973 4 5 9 103 103 ILE .661 .969 .830 4 4 8 104 104 LEU 1.073 1.106 1.090 4 4 8 105 105 ASP .999 1.208 1.108 4 4 8 106 106 LYS .872 2.566 1.999 4 5 9 107 107 VAL .553 .539 .547 4 3 7 108 108 VAL .699 1.288 .995 4 3 7 109 109 GLY .582 .000 .582 4 0 4 110 110 ALA .723 .756 .730 4 1 5 111 111 LYS .717 3.182 2.420 4 5 9 112 112 LYS 1.081 2.342 1.889 4 5 9 113 113 ASP 1.116 2.307 1.812 4 4 8 114 114 GLU .709 2.772 2.119 4 5 9 115 115 LEU .350 .751 .586 4 4 8 116 116 GLN .607 2.661 2.024 4 5 9 117 117 SER .332 .637 .457 4 2 6 118 118 THR .639 .824 .724 4 3 7 119 119 ILE .843 1.408 1.160 4 4 8 120 120 ALA .687 .355 .635 4 1 5 121 121 LYS 1.192 1.783 1.548 4 5 9 122 122 HIS 1.843 1.208 1.495 4 6 10 123 123 LEU 2.165 2.588 2.386 4 4 8 124 124 ALA 2.948 2.749 2.899 3 1 4 ENDMDL Model RMS deviations: 2.4179 2.8662 2.6486 495 482 977 MODEL 18 1 1 MET 10.533 12.603 11.614 4 4 8 2 2 GLY 9.151 .000 9.151 4 0 4 3 3 HIS 7.112 6.590 6.804 4 6 10 4 4 HIS 6.567 7.746 7.297 4 6 10 5 5 HIS 5.264 6.051 5.749 4 6 10 6 6 HIS 7.678 10.023 9.157 4 6 10 7 7 HIS 6.308 6.058 6.159 4 6 10 8 8 HIS 6.062 7.404 6.898 4 6 10 9 9 LEU 4.349 4.083 4.218 4 4 8 10 10 GLU 3.210 6.317 5.172 4 5 9 11 11 MET 1.908 3.118 2.585 4 4 8 12 12 ALA 1.947 2.657 2.108 4 1 5 13 13 SER 1.871 2.640 2.158 4 2 6 14 14 GLU 3.006 5.393 4.492 4 5 9 15 15 GLU 1.755 2.870 2.438 4 5 9 16 16 GLY 1.567 .000 1.567 4 0 4 17 17 GLN 1.605 2.526 2.166 4 5 9 18 18 VAL 1.425 1.693 1.546 4 3 7 19 19 ILE 1.014 1.346 1.191 4 4 8 20 20 ALA 1.574 1.680 1.596 4 1 5 21 21 CYS 1.246 .964 1.160 4 2 6 22 22 HIS 1.463 2.727 2.306 4 6 10 23 23 THR 1.307 1.966 1.623 4 3 7 24 24 VAL 1.584 1.644 1.610 4 3 7 25 25 GLU 2.040 3.709 3.081 4 5 9 26 26 THR 1.741 1.851 1.789 4 3 7 27 27 TRP 1.471 1.267 1.329 4 10 14 28 28 ASN 1.781 2.688 2.280 4 4 8 29 29 GLU 1.552 1.558 1.555 4 5 9 30 30 GLN .946 .855 .896 4 5 9 31 31 LEU 1.129 1.177 1.153 4 4 8 32 32 GLN 1.309 3.975 3.088 4 5 9 33 33 LYS .905 2.099 1.677 4 5 9 34 34 ALA .860 .712 .832 4 1 5 35 35 ASN 1.323 1.583 1.459 4 4 8 36 36 GLU 1.460 3.065 2.483 4 5 9 37 37 SER 1.246 1.005 1.171 4 2 6 38 38 LYS 1.371 3.471 2.744 4 5 9 39 39 THR .854 .728 .802 4 3 7 40 40 LEU .642 1.136 .923 4 4 8 41 41 VAL .450 .258 .380 4 3 7 42 42 VAL .355 .511 .429 4 3 7 43 43 VAL .422 .281 .368 4 3 7 44 44 ASP .710 .899 .810 4 4 8 45 45 PHE 1.014 1.181 1.123 4 7 11 46 46 THR 1.299 1.417 1.351 4 3 7 47 47 ALA 1.563 1.962 1.650 4 1 5 48 48 SER 1.458 2.560 1.898 4 2 6 49 49 TRP 1.083 1.401 1.318 4 10 14 50 50 CYS .885 1.109 .965 4 2 6 51 51 GLY .300 .000 .300 4 0 4 52 52 PRO .375 .658 .515 4 3 7 53 53 CYS .665 1.126 .847 4 2 6 54 54 ARG .804 3.088 2.511 4 7 11 55 55 PHE .716 1.597 1.345 4 7 11 56 56 ILE .728 .472 .614 4 4 8 57 57 ALA 1.145 1.234 1.163 4 1 5 58 58 PRO 1.737 1.834 1.779 4 3 7 59 59 PHE 1.410 2.034 1.832 4 7 11 60 60 PHE .895 1.380 1.226 4 7 11 61 61 ALA 1.619 1.962 1.693 4 1 5 62 62 ASP 1.746 2.563 2.193 4 4 8 63 63 LEU 1.216 1.133 1.175 4 4 8 64 64 ALA 1.215 1.246 1.221 4 1 5 65 65 LYS 1.906 3.076 2.621 4 5 9 66 66 LYS 2.022 1.882 1.945 4 5 9 67 67 LEU 1.818 1.904 1.861 4 4 8 68 68 PRO 2.601 4.063 3.308 4 3 7 69 69 ASN 1.889 2.801 2.389 4 4 8 70 70 VAL .817 2.094 1.504 4 3 7 71 71 LEU .235 .832 .611 4 4 8 72 72 PHE .421 1.068 .889 4 7 11 73 73 LEU .558 1.055 .844 4 4 8 74 74 LYS .872 1.552 1.295 4 5 9 75 75 VAL .845 .620 .757 4 3 7 76 76 ASP .971 1.543 1.289 4 4 8 77 77 THR .893 .970 .927 4 3 7 78 78 ASP .951 1.539 1.279 4 4 8 79 79 GLU .779 1.908 1.514 4 5 9 80 80 LEU .561 .917 .760 4 4 8 81 81 LYS .750 1.447 1.189 4 5 9 82 82 SER .922 1.311 1.068 4 2 6 83 83 VAL .887 .740 .827 4 3 7 84 84 ALA 1.092 .799 1.040 4 1 5 85 85 SER 1.429 1.909 1.605 4 2 6 86 86 ASP 1.519 1.756 1.642 4 4 8 87 87 TRP 1.249 1.551 1.471 4 10 14 88 88 ALA 1.205 1.552 1.282 4 1 5 89 89 ILE 1.457 1.437 1.447 4 4 8 90 90 GLN 1.401 2.851 2.321 4 5 9 91 91 ALA 1.002 1.162 1.036 4 1 5 92 92 MET 1.035 1.438 1.253 4 4 8 93 93 PRO 1.067 1.142 1.100 4 3 7 94 94 THR .993 1.315 1.142 4 3 7 95 95 PHE .801 .682 .727 4 7 11 96 96 MET .688 1.730 1.316 4 4 8 97 97 PHE .656 1.114 .973 4 7 11 98 98 LEU .372 .758 .597 4 4 8 99 99 LYS .847 1.611 1.327 4 5 9 100 100 GLU 1.179 1.773 1.537 4 5 9 101 101 GLY .985 .000 .985 4 0 4 102 102 LYS .471 2.610 1.970 4 5 9 103 103 ILE .556 1.120 .884 4 4 8 104 104 LEU .882 .820 .852 4 4 8 105 105 ASP 1.180 2.463 1.931 4 4 8 106 106 LYS 1.525 2.574 2.171 4 5 9 107 107 VAL 1.432 1.506 1.464 4 3 7 108 108 VAL 1.996 2.342 2.151 4 3 7 109 109 GLY 1.483 .000 1.483 4 0 4 110 110 ALA 1.226 1.010 1.186 4 1 5 111 111 LYS 1.851 3.448 2.851 4 5 9 112 112 LYS 2.149 3.560 3.015 4 5 9 113 113 ASP 3.087 3.412 3.253 4 4 8 114 114 GLU 3.046 3.924 3.560 4 5 9 115 115 LEU 2.629 1.835 2.267 4 4 8 116 116 GLN 3.494 2.957 3.207 4 5 9 117 117 SER 4.033 4.381 4.153 4 2 6 118 118 THR 3.495 2.852 3.235 4 3 7 119 119 ILE 4.035 3.737 3.889 4 4 8 120 120 ALA 5.330 5.658 5.397 4 1 5 121 121 LYS 4.986 4.495 4.720 4 5 9 122 122 HIS 4.926 2.657 3.734 4 6 10 123 123 LEU 6.642 5.955 6.308 4 4 8 124 124 ALA 8.337 8.491 8.376 3 1 4 ENDMDL Model RMS deviations: 2.7121 3.2954 3.0140 495 482 977 MODEL 19 1 1 MET 18.097 20.128 19.140 4 4 8 2 2 GLY 14.556 .000 14.556 4 0 4 3 3 HIS 10.825 10.489 10.625 4 6 10 4 4 HIS 7.324 9.370 8.610 4 6 10 5 5 HIS 3.536 1.997 2.719 4 6 10 6 6 HIS 2.926 5.988 4.994 4 6 10 7 7 HIS 2.196 4.003 3.397 4 6 10 8 8 HIS 4.114 5.624 5.074 4 6 10 9 9 LEU 6.098 7.534 6.854 4 4 8 10 10 GLU 5.960 10.365 8.687 4 5 9 11 11 MET 4.208 3.869 4.042 4 4 8 12 12 ALA 3.649 5.991 4.222 4 1 5 13 13 SER 2.765 2.823 2.784 4 2 6 14 14 GLU 2.257 4.725 3.830 4 5 9 15 15 GLU 2.186 2.086 2.131 4 5 9 16 16 GLY 2.413 .000 2.413 4 0 4 17 17 GLN 1.942 2.717 2.403 4 5 9 18 18 VAL 1.649 1.425 1.557 4 3 7 19 19 ILE 1.536 1.771 1.658 4 4 8 20 20 ALA 1.743 1.789 1.752 4 1 5 21 21 CYS 1.760 1.439 1.660 4 2 6 22 22 HIS 2.021 2.141 2.094 4 6 10 23 23 THR 1.983 2.708 2.321 4 3 7 24 24 VAL 1.711 1.984 1.833 4 3 7 25 25 GLU 1.794 2.840 2.431 4 5 9 26 26 THR 1.611 1.905 1.743 4 3 7 27 27 TRP 1.131 .878 .957 4 10 14 28 28 ASN .946 1.370 1.177 4 4 8 29 29 GLU 1.142 2.060 1.714 4 5 9 30 30 GLN 1.100 1.810 1.536 4 5 9 31 31 LEU .621 .263 .477 4 4 8 32 32 GLN .617 .923 .802 4 5 9 33 33 LYS 1.180 2.006 1.690 4 5 9 34 34 ALA 1.084 .862 1.043 4 1 5 35 35 ASN .995 1.290 1.152 4 4 8 36 36 GLU 1.218 1.956 1.669 4 5 9 37 37 SER 1.378 1.300 1.353 4 2 6 38 38 LYS 1.339 2.984 2.397 4 5 9 39 39 THR 1.094 1.325 1.198 4 3 7 40 40 LEU 1.071 1.222 1.149 4 4 8 41 41 VAL .642 .423 .558 4 3 7 42 42 VAL .601 .878 .733 4 3 7 43 43 VAL .244 .366 .303 4 3 7 44 44 ASP .533 .820 .692 4 4 8 45 45 PHE .794 1.156 1.039 4 7 11 46 46 THR 1.144 1.545 1.331 4 3 7 47 47 ALA 1.138 1.206 1.152 4 1 5 48 48 SER 1.187 1.460 1.284 4 2 6 49 49 TRP 1.114 1.727 1.576 4 10 14 50 50 CYS .661 .643 .655 4 2 6 51 51 GLY .543 .000 .543 4 0 4 52 52 PRO .585 .678 .627 4 3 7 53 53 CYS .729 .456 .651 4 2 6 54 54 ARG 1.086 3.024 2.500 4 7 11 55 55 PHE 1.150 1.468 1.361 4 7 11 56 56 ILE 1.145 1.140 1.143 4 4 8 57 57 ALA 1.458 1.407 1.448 4 1 5 58 58 PRO 1.913 2.030 1.964 4 3 7 59 59 PHE 1.848 2.083 2.001 4 7 11 60 60 PHE 1.552 1.303 1.399 4 7 11 61 61 ALA 2.089 2.106 2.092 4 1 5 62 62 ASP 2.382 2.951 2.681 4 4 8 63 63 LEU 1.962 1.908 1.935 4 4 8 64 64 ALA 1.894 1.751 1.866 4 1 5 65 65 LYS 2.440 3.515 3.084 4 5 9 66 66 LYS 2.476 2.585 2.537 4 5 9 67 67 LEU 2.075 1.903 1.991 4 4 8 68 68 PRO 2.158 2.208 2.180 4 3 7 69 69 ASN 1.772 3.013 2.471 4 4 8 70 70 VAL 1.439 1.331 1.394 4 3 7 71 71 LEU 1.078 1.543 1.331 4 4 8 72 72 PHE 1.080 1.547 1.396 4 7 11 73 73 LEU .900 1.023 .964 4 4 8 74 74 LYS 1.129 1.161 1.147 4 5 9 75 75 VAL 1.122 1.219 1.164 4 3 7 76 76 ASP 1.635 1.973 1.812 4 4 8 77 77 THR 1.963 1.634 1.829 4 3 7 78 78 ASP 2.604 3.272 2.957 4 4 8 79 79 GLU 2.525 3.199 2.919 4 5 9 80 80 LEU 2.118 1.986 2.053 4 4 8 81 81 LYS 2.372 3.157 2.835 4 5 9 82 82 SER 2.211 2.734 2.398 4 2 6 83 83 VAL 1.518 1.145 1.370 4 3 7 84 84 ALA 1.665 1.660 1.664 4 1 5 85 85 SER 2.171 3.097 2.518 4 2 6 86 86 ASP 1.847 1.697 1.773 4 4 8 87 87 TRP 1.668 .993 1.224 4 10 14 88 88 ALA 2.112 2.136 2.117 4 1 5 89 89 ILE 1.909 1.520 1.726 4 4 8 90 90 GLN 2.256 4.191 3.467 4 5 9 91 91 ALA 1.618 1.744 1.644 4 1 5 92 92 MET 1.319 1.596 1.464 4 4 8 93 93 PRO .868 .732 .813 4 3 7 94 94 THR .737 1.219 .973 4 3 7 95 95 PHE .744 .740 .742 4 7 11 96 96 MET .615 .932 .789 4 4 8 97 97 PHE .939 1.553 1.362 4 7 11 98 98 LEU .774 .881 .829 4 4 8 99 99 LYS .704 1.225 1.027 4 5 9 100 100 GLU .649 .896 .795 4 5 9 101 101 GLY .675 .000 .675 4 0 4 102 102 LYS .780 1.189 1.028 4 5 9 103 103 ILE 1.213 1.468 1.347 4 4 8 104 104 LEU 1.797 2.516 2.186 4 4 8 105 105 ASP 1.561 2.485 2.075 4 4 8 106 106 LYS 1.503 1.339 1.414 4 5 9 107 107 VAL 1.342 1.483 1.404 4 3 7 108 108 VAL 1.821 2.110 1.950 4 3 7 109 109 GLY 1.540 .000 1.540 4 0 4 110 110 ALA 1.556 1.140 1.482 4 1 5 111 111 LYS 1.994 2.480 2.277 4 5 9 112 112 LYS 2.477 2.837 2.683 4 5 9 113 113 ASP 3.153 2.866 3.013 4 4 8 114 114 GLU 2.774 2.388 2.567 4 5 9 115 115 LEU 2.267 1.479 1.914 4 4 8 116 116 GLN 3.005 3.611 3.355 4 5 9 117 117 SER 3.306 3.993 3.549 4 2 6 118 118 THR 2.810 2.345 2.621 4 3 7 119 119 ILE 3.165 2.923 3.046 4 4 8 120 120 ALA 4.224 4.604 4.303 4 1 5 121 121 LYS 3.919 3.489 3.686 4 5 9 122 122 HIS 3.509 2.300 2.846 4 6 10 123 123 LEU 4.605 4.716 4.661 4 4 8 124 124 ALA 5.683 5.228 5.573 3 1 4 ENDMDL Model RMS deviations: 3.1867 3.5768 3.3848 495 482 977 MODEL 20 1 1 MET 9.694 11.638 10.710 4 4 8 2 2 GLY 7.023 .000 7.023 4 0 4 3 3 HIS 6.711 9.107 8.232 4 6 10 4 4 HIS 4.899 5.291 5.138 4 6 10 5 5 HIS 4.941 8.032 6.962 4 6 10 6 6 HIS 2.337 5.056 4.186 4 6 10 7 7 HIS 3.357 3.741 3.592 4 6 10 8 8 HIS 5.272 7.039 6.391 4 6 10 9 9 LEU 5.238 7.785 6.635 4 4 8 10 10 GLU 3.083 3.827 3.516 4 5 9 11 11 MET 3.333 4.619 4.028 4 4 8 12 12 ALA 4.352 6.210 4.782 4 1 5 13 13 SER 2.788 3.413 3.011 4 2 6 14 14 GLU 2.197 2.995 2.670 4 5 9 15 15 GLU 2.249 2.757 2.544 4 5 9 16 16 GLY 1.726 .000 1.726 4 0 4 17 17 GLN 1.506 1.458 1.479 4 5 9 18 18 VAL .936 1.176 1.046 4 3 7 19 19 ILE .878 1.393 1.164 4 4 8 20 20 ALA 1.035 .945 1.018 4 1 5 21 21 CYS 1.255 1.270 1.260 4 2 6 22 22 HIS 1.648 2.120 1.945 4 6 10 23 23 THR 1.833 2.072 1.939 4 3 7 24 24 VAL 2.105 2.214 2.152 4 3 7 25 25 GLU 2.337 3.413 2.983 4 5 9 26 26 THR 2.005 1.961 1.986 4 3 7 27 27 TRP 1.698 1.266 1.403 4 10 14 28 28 ASN 1.937 2.483 2.227 4 4 8 29 29 GLU 2.159 2.955 2.631 4 5 9 30 30 GLN 1.741 1.816 1.783 4 5 9 31 31 LEU 1.569 1.272 1.428 4 4 8 32 32 GLN 1.793 1.990 1.905 4 5 9 33 33 LYS 1.968 2.620 2.353 4 5 9 34 34 ALA 1.800 1.576 1.757 4 1 5 35 35 ASN 1.854 1.768 1.812 4 4 8 36 36 GLU 2.160 3.221 2.799 4 5 9 37 37 SER 2.300 2.419 2.340 4 2 6 38 38 LYS 2.056 2.432 2.272 4 5 9 39 39 THR 1.830 2.263 2.027 4 3 7 40 40 LEU 1.527 1.864 1.704 4 4 8 41 41 VAL 1.111 1.048 1.085 4 3 7 42 42 VAL .728 .970 .840 4 3 7 43 43 VAL .448 .369 .416 4 3 7 44 44 ASP .439 .812 .653 4 4 8 45 45 PHE .599 1.146 .983 4 7 11 46 46 THR .644 1.573 1.139 4 3 7 47 47 ALA 1.089 1.016 1.075 4 1 5 48 48 SER 2.935 3.554 3.155 4 2 6 49 49 TRP 2.670 2.964 2.883 4 10 14 50 50 CYS 1.631 .887 1.427 4 2 6 51 51 GLY 1.054 .000 1.054 4 0 4 52 52 PRO .487 .852 .669 4 3 7 53 53 CYS .668 1.899 1.224 4 2 6 54 54 ARG .907 3.956 3.203 4 7 11 55 55 PHE .882 1.253 1.132 4 7 11 56 56 ILE .909 .686 .805 4 4 8 57 57 ALA 1.064 1.068 1.064 4 1 5 58 58 PRO 1.387 1.307 1.354 4 3 7 59 59 PHE 1.225 1.450 1.373 4 7 11 60 60 PHE 1.101 1.164 1.141 4 7 11 61 61 ALA 1.373 1.449 1.389 4 1 5 62 62 ASP 1.470 1.894 1.695 4 4 8 63 63 LEU 1.199 1.240 1.220 4 4 8 64 64 ALA 1.226 1.275 1.236 4 1 5 65 65 LYS 1.368 2.578 2.127 4 5 9 66 66 LYS 1.205 1.996 1.691 4 5 9 67 67 LEU 1.159 1.568 1.379 4 4 8 68 68 PRO 1.608 1.260 1.469 4 3 7 69 69 ASN 2.459 3.824 3.215 4 4 8 70 70 VAL 1.853 1.829 1.843 4 3 7 71 71 LEU 1.318 1.532 1.429 4 4 8 72 72 PHE 1.073 1.463 1.334 4 7 11 73 73 LEU .645 .999 .841 4 4 8 74 74 LYS .647 .992 .856 4 5 9 75 75 VAL .919 .603 .799 4 3 7 76 76 ASP 1.683 2.306 2.019 4 4 8 77 77 THR 2.233 2.042 2.154 4 3 7 78 78 ASP 2.647 3.439 3.069 4 4 8 79 79 GLU 2.483 3.274 2.948 4 5 9 80 80 LEU 2.461 2.127 2.300 4 4 8 81 81 LYS 2.327 4.552 3.731 4 5 9 82 82 SER 2.438 3.530 2.848 4 2 6 83 83 VAL 1.904 1.826 1.871 4 3 7 84 84 ALA 1.767 1.713 1.756 4 1 5 85 85 SER 2.243 2.366 2.285 4 2 6 86 86 ASP 2.063 2.288 2.179 4 4 8 87 87 TRP 1.574 1.032 1.212 4 10 14 88 88 ALA 2.104 2.312 2.147 4 1 5 89 89 ILE 1.642 1.023 1.368 4 4 8 90 90 GLN 2.015 3.508 2.939 4 5 9 91 91 ALA 1.804 1.958 1.836 4 1 5 92 92 MET 1.653 2.378 2.048 4 4 8 93 93 PRO 1.223 1.474 1.337 4 3 7 94 94 THR .653 .678 .664 4 3 7 95 95 PHE .599 .681 .652 4 7 11 96 96 MET .511 1.079 .844 4 4 8 97 97 PHE .693 1.118 .985 4 7 11 98 98 LEU .798 .894 .848 4 4 8 99 99 LYS 1.115 1.365 1.260 4 5 9 100 100 GLU 1.213 1.972 1.678 4 5 9 101 101 GLY .908 .000 .908 4 0 4 102 102 LYS .628 2.354 1.804 4 5 9 103 103 ILE .519 .752 .646 4 4 8 104 104 LEU .937 1.056 .998 4 4 8 105 105 ASP .933 1.263 1.110 4 4 8 106 106 LYS .806 2.387 1.859 4 5 9 107 107 VAL .870 .923 .894 4 3 7 108 108 VAL .967 1.077 1.016 4 3 7 109 109 GLY .901 .000 .901 4 0 4 110 110 ALA .798 .507 .749 4 1 5 111 111 LYS 1.303 2.004 1.728 4 5 9 112 112 LYS 1.863 2.307 2.121 4 5 9 113 113 ASP 2.338 2.985 2.681 4 4 8 114 114 GLU 1.982 2.003 1.994 4 5 9 115 115 LEU 1.672 1.291 1.494 4 4 8 116 116 GLN 2.271 2.440 2.366 4 5 9 117 117 SER 2.347 2.915 2.550 4 2 6 118 118 THR 1.715 1.370 1.576 4 3 7 119 119 ILE 1.899 2.095 2.000 4 4 8 120 120 ALA 2.299 2.575 2.357 4 1 5 121 121 LYS 1.975 2.260 2.138 4 5 9 122 122 HIS 1.743 1.429 1.562 4 6 10 123 123 LEU 2.275 3.886 3.184 4 4 8 124 124 ALA 1.846 2.156 1.929 3 1 4 ENDMDL Model RMS deviations: 2.2895 3.0481 2.6906 495 482 977 ALL MODELS 1 1 MET 14.650 16.410 15.555 80 80 160 2 2 GLY 12.459 .000 12.459 80 0 80 3 3 HIS 10.749 11.706 11.333 80 120 200 4 4 HIS 9.281 10.436 9.990 80 120 200 5 5 HIS 7.955 9.628 8.996 80 120 200 6 6 HIS 6.462 7.924 7.374 80 120 200 7 7 HIS 5.074 6.499 5.970 80 120 200 8 8 HIS 4.157 5.958 5.312 80 120 200 9 9 LEU 3.813 5.208 4.564 80 80 160 10 10 GLU 3.793 5.715 4.954 80 100 180 11 11 MET 3.685 5.615 4.749 80 80 160 12 12 ALA 3.684 4.677 3.903 80 20 100 13 13 SER 3.069 3.897 3.368 80 40 120 14 14 GLU 3.278 4.246 3.846 80 100 180 15 15 GLU 2.982 3.931 3.541 80 100 180 16 16 GLY 2.941 .000 2.941 80 0 80 17 17 GLN 2.546 3.351 3.020 80 100 180 18 18 VAL 2.127 2.075 2.105 80 60 140 19 19 ILE 1.933 2.333 2.143 80 80 160 20 20 ALA 2.078 2.020 2.067 80 20 100 21 21 CYS 2.027 1.759 1.942 80 40 120 22 22 HIS 2.592 2.954 2.815 80 120 200 23 23 THR 2.420 2.840 2.608 80 60 140 24 24 VAL 2.324 2.607 2.449 80 60 140 25 25 GLU 2.594 3.528 3.148 80 100 180 26 26 THR 2.352 2.559 2.442 80 60 140 27 27 TRP 1.854 1.371 1.524 80 200 280 28 28 ASN 2.099 2.529 2.324 80 80 160 29 29 GLU 2.359 3.022 2.747 80 100 180 30 30 GLN 2.042 2.435 2.269 80 100 180 31 31 LEU 1.773 1.519 1.651 80 80 160 32 32 GLN 2.095 3.037 2.660 80 100 180 33 33 LYS 2.343 2.967 2.707 80 100 180 34 34 ALA 2.060 1.822 2.015 80 20 100 35 35 ASN 2.064 2.094 2.079 80 80 160 36 36 GLU 2.445 3.251 2.920 80 100 180 37 37 SER 2.613 2.741 2.656 80 40 120 38 38 LYS 2.420 3.204 2.882 80 100 180 39 39 THR 2.047 2.336 2.176 80 60 140 40 40 LEU 1.790 2.202 2.007 80 80 160 41 41 VAL 1.280 1.209 1.250 80 60 140 42 42 VAL 1.009 1.348 1.166 80 60 140 43 43 VAL .603 .678 .636 80 60 140 44 44 ASP .679 1.174 .959 80 80 160 45 45 PHE .901 1.228 1.120 80 140 220 46 46 THR 1.415 1.441 1.426 80 60 140 47 47 ALA 1.826 2.107 1.885 80 20 100 48 48 SER 2.259 2.639 2.393 80 40 120 49 49 TRP 2.400 2.751 2.656 80 200 280 50 50 CYS 1.951 1.874 1.926 80 40 120 51 51 GLY 1.661 .000 1.661 80 0 80 52 52 PRO 1.312 1.596 1.440 80 60 140 53 53 CYS 1.360 1.600 1.445 80 40 120 54 54 ARG 1.627 3.172 2.714 80 140 220 55 55 PHE 1.506 1.907 1.771 80 140 220 56 56 ILE 1.370 1.243 1.308 80 80 160 57 57 ALA 1.631 1.667 1.638 80 20 100 58 58 PRO 2.037 2.083 2.057 80 60 140 59 59 PHE 1.869 2.249 2.119 80 140 220 60 60 PHE 1.636 1.509 1.557 80 140 220 61 61 ALA 2.086 2.133 2.096 80 20 100 62 62 ASP 2.317 2.695 2.513 80 80 160 63 63 LEU 2.108 1.935 2.024 80 80 160 64 64 ALA 2.265 2.102 2.233 80 20 100 65 65 LYS 2.780 3.403 3.141 80 100 180 66 66 LYS 2.814 3.334 3.114 80 100 180 67 67 LEU 2.615 2.518 2.567 80 80 160 68 68 PRO 3.028 3.337 3.164 80 60 140 69 69 ASN 2.859 3.946 3.446 80 80 160 70 70 VAL 2.254 2.137 2.205 80 60 140 71 71 LEU 1.737 2.141 1.949 80 80 160 72 72 PHE 1.594 1.963 1.837 80 140 220 73 73 LEU 1.190 1.473 1.339 80 80 160 74 74 LYS 1.320 1.771 1.587 80 100 180 75 75 VAL 1.242 1.207 1.227 80 60 140 76 76 ASP 1.793 2.246 2.032 80 80 160 77 77 THR 2.135 1.972 2.067 80 60 140 78 78 ASP 2.657 3.100 2.887 80 80 160 79 79 GLU 2.661 3.090 2.907 80 100 180 80 80 LEU 2.300 2.453 2.377 80 80 160 81 81 LYS 2.626 4.075 3.506 80 100 180 82 82 SER 2.658 3.050 2.794 80 40 120 83 83 VAL 2.131 1.997 2.074 80 60 140 84 84 ALA 2.191 2.220 2.197 80 20 100 85 85 SER 2.625 3.086 2.787 80 40 120 86 86 ASP 2.388 2.500 2.445 80 80 160 87 87 TRP 2.016 1.511 1.671 80 200 280 88 88 ALA 2.431 2.679 2.482 80 20 100 89 89 ILE 2.301 1.738 2.039 80 80 160 90 90 GLN 2.582 3.896 3.376 80 100 180 91 91 ALA 2.030 2.196 2.064 80 20 100 92 92 MET 1.654 2.129 1.906 80 80 160 93 93 PRO 1.167 1.162 1.165 80 60 140 94 94 THR .836 1.219 1.018 80 60 140 95 95 PHE .655 1.064 .936 80 140 220 96 96 MET .682 1.415 1.111 80 80 160 97 97 PHE 1.066 1.439 1.316 80 140 220 98 98 LEU 1.283 1.384 1.335 80 80 160 99 99 LYS 1.630 2.375 2.077 80 100 180 100 100 GLU 1.785 2.474 2.194 80 100 180 101 101 GLY 1.585 .000 1.585 80 0 80 102 102 LYS 1.494 2.812 2.321 80 100 180 103 103 ILE 1.530 1.598 1.565 80 80 160 104 104 LEU 1.774 1.992 1.886 80 80 160 105 105 ASP 1.468 2.121 1.824 80 80 160 106 106 LYS 1.396 2.165 1.863 80 100 180 107 107 VAL 1.204 1.379 1.282 80 60 140 108 108 VAL 1.577 1.868 1.708 80 60 140 109 109 GLY 1.440 .000 1.440 80 0 80 110 110 ALA 1.502 1.403 1.482 80 20 100 111 111 LYS 1.744 2.894 2.451 80 100 180 112 112 LYS 2.152 2.988 2.650 80 100 180 113 113 ASP 2.508 3.160 2.853 80 80 160 114 114 GLU 2.209 2.787 2.546 80 100 180 115 115 LEU 1.926 1.560 1.753 80 80 160 116 116 GLN 2.450 3.190 2.884 80 100 180 117 117 SER 2.599 3.008 2.742 80 40 120 118 118 THR 2.215 1.890 2.082 80 60 140 119 119 ILE 2.479 2.463 2.471 80 80 160 120 120 ALA 3.024 3.223 3.065 80 20 100 121 121 LYS 2.860 2.916 2.892 80 100 180 122 122 HIS 2.794 2.067 2.384 80 120 200 123 123 LEU 3.429 3.975 3.712 80 80 160 124 124 ALA 3.802 3.735 3.786 60 20 80 ENDMDL Overall RMS deviation: 3.2123 3.8237 3.5272 9900 9640 19540