MODEL 1 1 1 MET 15.672 14.960 15.320 4 4 8 2 2 GLY 11.822 .000 11.822 4 0 4 3 3 HIS 9.243 9.332 9.297 4 6 10 4 4 HIS 6.063 9.859 8.545 4 6 10 5 5 HIS 3.610 6.115 5.258 4 6 10 6 6 HIS 2.613 2.943 2.816 4 6 10 7 7 HIS 4.806 7.869 6.811 4 6 10 8 8 HIS 4.795 4.091 4.386 4 6 10 9 9 LEU 4.090 6.258 5.286 4 4 8 10 10 GLU 4.949 5.555 5.294 4 5 9 11 11 MET 4.810 5.183 5.000 4 4 8 12 12 ALA 4.728 6.164 5.048 4 1 5 13 13 SER 2.540 1.156 2.179 4 2 6 14 14 GLU 3.622 4.616 4.203 4 5 9 15 15 GLU 3.163 3.507 3.358 4 5 9 16 16 GLY 3.327 .000 3.327 4 0 4 17 17 GLN 2.808 3.504 3.213 4 5 9 18 18 VAL 2.473 2.036 2.296 4 3 7 19 19 ILE 2.292 2.370 2.331 4 4 8 20 20 ALA 2.688 2.817 2.715 4 1 5 21 21 CYS 2.613 2.481 2.570 4 2 6 22 22 HIS 2.864 2.593 2.705 4 6 10 23 23 THR 3.008 3.634 3.291 4 3 7 24 24 VAL 2.976 3.344 3.139 4 3 7 25 25 GLU 3.270 4.207 3.819 4 5 9 26 26 THR 2.881 3.141 2.995 4 3 7 27 27 TRP 2.257 1.677 1.861 4 10 14 28 28 ASN 2.388 2.941 2.679 4 4 8 29 29 GLU 2.607 3.601 3.198 4 5 9 30 30 GLN 2.001 2.646 2.381 4 5 9 31 31 LEU 1.432 1.267 1.352 4 4 8 32 32 GLN 1.933 3.581 2.964 4 5 9 33 33 LYS 2.224 3.304 2.875 4 5 9 34 34 ALA 1.464 1.212 1.418 4 1 5 35 35 ASN 1.135 1.501 1.331 4 4 8 36 36 GLU 1.741 3.387 2.779 4 5 9 37 37 SER 2.032 2.377 2.153 4 2 6 38 38 LYS 1.647 1.825 1.748 4 5 9 39 39 THR 1.611 2.178 1.875 4 3 7 40 40 LEU 1.511 1.849 1.689 4 4 8 41 41 VAL 1.070 1.058 1.065 4 3 7 42 42 VAL .982 1.135 1.050 4 3 7 43 43 VAL .662 1.039 .844 4 3 7 44 44 ASP 1.020 1.239 1.135 4 4 8 45 45 PHE .933 1.669 1.446 4 7 11 46 46 THR .955 .898 .931 4 3 7 47 47 ALA 1.229 1.325 1.249 4 1 5 48 48 SER 1.571 2.089 1.760 4 2 6 49 49 TRP 1.490 1.478 1.481 4 10 14 50 50 CYS 1.050 1.116 1.073 4 2 6 51 51 GLY .933 .000 .933 4 0 4 52 52 PRO .903 .913 .907 4 3 7 53 53 CYS .871 .836 .860 4 2 6 54 54 ARG 1.155 2.358 2.006 4 7 11 55 55 PHE 1.126 1.580 1.432 4 7 11 56 56 ILE 1.000 .764 .890 4 4 8 57 57 ALA 1.297 1.324 1.302 4 1 5 58 58 PRO 1.789 1.993 1.879 4 3 7 59 59 PHE 1.637 1.934 1.832 4 7 11 60 60 PHE 1.497 1.271 1.358 4 7 11 61 61 ALA 2.195 2.216 2.199 4 1 5 62 62 ASP 2.546 2.791 2.671 4 4 8 63 63 LEU 2.234 1.846 2.049 4 4 8 64 64 ALA 2.508 2.306 2.469 4 1 5 65 65 LYS 3.215 5.014 4.308 4 5 9 66 66 LYS 3.116 3.965 3.612 4 5 9 67 67 LEU 2.773 2.485 2.633 4 4 8 68 68 PRO 3.300 3.998 3.616 4 3 7 69 69 ASN 3.048 3.138 3.093 4 4 8 70 70 VAL 2.150 1.973 2.076 4 3 7 71 71 LEU 1.692 3.047 2.464 4 4 8 72 72 PHE 1.718 1.953 1.871 4 7 11 73 73 LEU 1.531 1.652 1.592 4 4 8 74 74 LYS 1.931 1.824 1.872 4 5 9 75 75 VAL 1.881 2.001 1.933 4 3 7 76 76 ASP 1.867 2.036 1.954 4 4 8 77 77 THR 2.077 1.627 1.897 4 3 7 78 78 ASP 2.913 3.222 3.072 4 4 8 79 79 GLU 3.066 3.263 3.177 4 5 9 80 80 LEU 2.444 2.484 2.464 4 4 8 81 81 LYS 2.735 4.379 3.738 4 5 9 82 82 SER 2.747 3.134 2.882 4 2 6 83 83 VAL 1.986 1.913 1.955 4 3 7 84 84 ALA 1.948 1.939 1.946 4 1 5 85 85 SER 2.486 3.456 2.847 4 2 6 86 86 ASP 1.885 1.917 1.901 4 4 8 87 87 TRP 1.538 1.165 1.283 4 10 14 88 88 ALA 2.105 2.284 2.142 4 1 5 89 89 ILE 2.346 1.872 2.122 4 4 8 90 90 GLN 2.875 4.457 3.835 4 5 9 91 91 ALA 2.051 2.176 2.076 4 1 5 92 92 MET 1.521 1.582 1.552 4 4 8 93 93 PRO .791 .469 .672 4 3 7 94 94 THR .665 1.214 .941 4 3 7 95 95 PHE .370 .571 .507 4 7 11 96 96 MET .284 1.520 1.093 4 4 8 97 97 PHE .659 1.371 1.164 4 7 11 98 98 LEU .647 .709 .679 4 4 8 99 99 LYS .746 2.090 1.635 4 5 9 100 100 GLU .506 1.671 1.290 4 5 9 101 101 GLY .562 .000 .562 4 0 4 102 102 LYS .670 2.213 1.709 4 5 9 103 103 ILE 1.228 1.461 1.350 4 4 8 104 104 LEU 1.661 1.396 1.534 4 4 8 105 105 ASP 1.384 1.980 1.708 4 4 8 106 106 LYS 1.509 1.539 1.526 4 5 9 107 107 VAL 1.103 1.534 1.305 4 3 7 108 108 VAL 1.325 2.082 1.691 4 3 7 109 109 GLY .935 .000 .935 4 0 4 110 110 ALA .900 .802 .881 4 1 5 111 111 LYS 1.216 2.565 2.077 4 5 9 112 112 LYS 2.136 4.175 3.422 4 5 9 113 113 ASP 2.542 3.246 2.915 4 4 8 114 114 GLU 2.241 3.135 2.774 4 5 9 115 115 LEU 1.900 1.461 1.695 4 4 8 116 116 GLN 2.095 2.782 2.500 4 5 9 117 117 SER 2.263 2.390 2.306 4 2 6 118 118 THR 1.984 1.899 1.948 4 3 7 119 119 ILE 2.065 1.996 2.031 4 4 8 120 120 ALA 2.487 2.601 2.510 4 1 5 121 121 LYS 2.519 2.543 2.533 4 5 9 122 122 HIS 2.406 1.656 1.990 4 6 10 123 123 LEU 2.895 2.581 2.743 4 4 8 124 124 ALA 4.348 4.689 4.436 3 1 4 ENDMDL Model RMS deviations: 3.0307 3.4768 3.2584 495 482 977 MODEL 2 1 1 MET 10.169 12.074 11.162 4 4 8 2 2 GLY 11.301 .000 11.301 4 0 4 3 3 HIS 9.579 11.522 10.787 4 6 10 4 4 HIS 9.059 12.575 11.301 4 6 10 5 5 HIS 7.610 5.912 6.644 4 6 10 6 6 HIS 6.450 8.874 7.993 4 6 10 7 7 HIS 5.520 6.594 6.187 4 6 10 8 8 HIS 4.604 7.977 6.831 4 6 10 9 9 LEU 3.794 2.692 3.289 4 4 8 10 10 GLU 3.612 5.438 4.714 4 5 9 11 11 MET 3.609 5.093 4.414 4 4 8 12 12 ALA 2.902 3.594 3.053 4 1 5 13 13 SER 1.819 2.924 2.248 4 2 6 14 14 GLU 2.799 4.112 3.588 4 5 9 15 15 GLU 2.427 5.918 4.699 4 5 9 16 16 GLY 2.049 .000 2.049 4 0 4 17 17 GLN 1.566 2.496 2.134 4 5 9 18 18 VAL 1.352 1.310 1.334 4 3 7 19 19 ILE 1.318 1.445 1.383 4 4 8 20 20 ALA 1.257 1.195 1.244 4 1 5 21 21 CYS 1.295 1.524 1.376 4 2 6 22 22 HIS 1.531 1.428 1.470 4 6 10 23 23 THR 1.731 1.863 1.789 4 3 7 24 24 VAL 1.992 2.101 2.039 4 3 7 25 25 GLU 2.195 1.957 2.066 4 5 9 26 26 THR 2.010 1.860 1.947 4 3 7 27 27 TRP 1.871 1.403 1.551 4 10 14 28 28 ASN 2.316 2.840 2.591 4 4 8 29 29 GLU 2.451 2.579 2.523 4 5 9 30 30 GLN 2.287 2.349 2.322 4 5 9 31 31 LEU 2.406 2.323 2.365 4 4 8 32 32 GLN 2.678 4.219 3.616 4 5 9 33 33 LYS 2.631 2.458 2.536 4 5 9 34 34 ALA 2.431 2.222 2.391 4 1 5 35 35 ASN 2.641 2.769 2.706 4 4 8 36 36 GLU 3.046 4.396 3.855 4 5 9 37 37 SER 2.870 3.149 2.966 4 2 6 38 38 LYS 2.237 4.214 3.477 4 5 9 39 39 THR 1.822 2.308 2.044 4 3 7 40 40 LEU 1.310 1.621 1.474 4 4 8 41 41 VAL 1.029 1.291 1.149 4 3 7 42 42 VAL .725 .743 .733 4 3 7 43 43 VAL .519 .679 .593 4 3 7 44 44 ASP .392 .607 .511 4 4 8 45 45 PHE .352 .918 .762 4 7 11 46 46 THR .516 1.215 .886 4 3 7 47 47 ALA .804 1.030 .854 4 1 5 48 48 SER .654 .666 .658 4 2 6 49 49 TRP .974 1.712 1.538 4 10 14 50 50 CYS .902 .854 .886 4 2 6 51 51 GLY .804 .000 .804 4 0 4 52 52 PRO .853 1.414 1.128 4 3 7 53 53 CYS .381 .886 .598 4 2 6 54 54 ARG .564 1.851 1.515 4 7 11 55 55 PHE 1.010 1.880 1.618 4 7 11 56 56 ILE .887 .818 .853 4 4 8 57 57 ALA 1.023 .865 .994 4 1 5 58 58 PRO 1.461 1.546 1.498 4 3 7 59 59 PHE 1.318 1.626 1.521 4 7 11 60 60 PHE 1.160 1.108 1.127 4 7 11 61 61 ALA 1.565 1.570 1.566 4 1 5 62 62 ASP 1.742 2.111 1.935 4 4 8 63 63 LEU 1.518 1.057 1.308 4 4 8 64 64 ALA 1.717 1.621 1.698 4 1 5 65 65 LYS 1.975 2.599 2.342 4 5 9 66 66 LYS 1.420 2.260 1.933 4 5 9 67 67 LEU 1.412 1.846 1.644 4 4 8 68 68 PRO 1.194 .984 1.108 4 3 7 69 69 ASN 1.425 1.952 1.709 4 4 8 70 70 VAL 1.484 1.353 1.429 4 3 7 71 71 LEU 1.440 2.310 1.924 4 4 8 72 72 PHE 1.354 1.519 1.461 4 7 11 73 73 LEU 1.084 1.481 1.298 4 4 8 74 74 LYS 1.061 .896 .973 4 5 9 75 75 VAL .813 1.108 .951 4 3 7 76 76 ASP 1.119 1.592 1.376 4 4 8 77 77 THR 1.376 .978 1.221 4 3 7 78 78 ASP 1.880 2.463 2.191 4 4 8 79 79 GLU 1.879 2.820 2.447 4 5 9 80 80 LEU 1.506 1.737 1.625 4 4 8 81 81 LYS 1.743 3.091 2.580 4 5 9 82 82 SER 1.735 1.535 1.671 4 2 6 83 83 VAL 1.624 1.565 1.599 4 3 7 84 84 ALA 1.691 1.763 1.705 4 1 5 85 85 SER 1.503 2.053 1.706 4 2 6 86 86 ASP 1.306 1.410 1.359 4 4 8 87 87 TRP 1.489 1.413 1.435 4 10 14 88 88 ALA 1.392 1.724 1.465 4 1 5 89 89 ILE 1.553 1.246 1.408 4 4 8 90 90 GLN 1.566 3.046 2.499 4 5 9 91 91 ALA 1.404 1.441 1.411 4 1 5 92 92 MET .799 .956 .881 4 4 8 93 93 PRO .472 .401 .443 4 3 7 94 94 THR .413 .569 .486 4 3 7 95 95 PHE .285 1.268 1.026 4 7 11 96 96 MET .598 1.750 1.308 4 4 8 97 97 PHE .786 1.201 1.069 4 7 11 98 98 LEU 1.111 1.894 1.553 4 4 8 99 99 LYS 1.529 2.240 1.956 4 5 9 100 100 GLU 1.908 2.048 1.987 4 5 9 101 101 GLY 1.875 .000 1.875 4 0 4 102 102 LYS 1.521 2.812 2.329 4 5 9 103 103 ILE 1.270 1.803 1.559 4 4 8 104 104 LEU .879 .916 .898 4 4 8 105 105 ASP .507 1.010 .799 4 4 8 106 106 LYS .513 1.151 .924 4 5 9 107 107 VAL .502 .636 .563 4 3 7 108 108 VAL 1.065 1.348 1.195 4 3 7 109 109 GLY .969 .000 .969 4 0 4 110 110 ALA 1.360 1.066 1.306 4 1 5 111 111 LYS 1.588 2.337 2.038 4 5 9 112 112 LYS 2.160 3.611 3.052 4 5 9 113 113 ASP 2.006 2.434 2.231 4 4 8 114 114 GLU 1.343 1.648 1.520 4 5 9 115 115 LEU 1.190 1.072 1.133 4 4 8 116 116 GLN 1.486 2.625 2.193 4 5 9 117 117 SER 1.231 1.449 1.308 4 2 6 118 118 THR .910 .622 .799 4 3 7 119 119 ILE 1.292 1.721 1.521 4 4 8 120 120 ALA 1.406 1.713 1.472 4 1 5 121 121 LYS .883 .763 .819 4 5 9 122 122 HIS 1.268 .923 1.075 4 6 10 123 123 LEU 1.380 3.647 2.757 4 4 8 124 124 ALA 1.311 1.311 1.311 3 1 4 ENDMDL Model RMS deviations: 2.6512 3.4858 3.0912 495 482 977 MODEL 3 1 1 MET 12.296 13.998 13.174 4 4 8 2 2 GLY 9.773 .000 9.773 4 0 4 3 3 HIS 6.295 9.041 8.056 4 6 10 4 4 HIS 4.668 7.272 6.360 4 6 10 5 5 HIS 3.243 6.478 5.421 4 6 10 6 6 HIS 2.406 3.109 2.848 4 6 10 7 7 HIS 3.236 7.309 6.020 4 6 10 8 8 HIS 5.182 6.001 5.687 4 6 10 9 9 LEU 5.170 6.511 5.879 4 4 8 10 10 GLU 6.440 8.983 7.954 4 5 9 11 11 MET 5.075 5.840 5.471 4 4 8 12 12 ALA 4.605 5.502 4.798 4 1 5 13 13 SER 2.638 2.817 2.699 4 2 6 14 14 GLU 2.671 3.473 3.142 4 5 9 15 15 GLU 1.594 2.910 2.415 4 5 9 16 16 GLY 1.328 .000 1.328 4 0 4 17 17 GLN 1.448 2.346 1.997 4 5 9 18 18 VAL .979 1.153 1.057 4 3 7 19 19 ILE .914 1.127 1.026 4 4 8 20 20 ALA .922 .909 .920 4 1 5 21 21 CYS .659 .587 .636 4 2 6 22 22 HIS .587 1.115 .940 4 6 10 23 23 THR .329 .499 .411 4 3 7 24 24 VAL .498 1.302 .932 4 3 7 25 25 GLU .649 3.049 2.313 4 5 9 26 26 THR .711 .641 .682 4 3 7 27 27 TRP .650 .609 .621 4 10 14 28 28 ASN 1.074 1.463 1.284 4 4 8 29 29 GLU 1.226 1.376 1.312 4 5 9 30 30 GLN 1.033 1.245 1.156 4 5 9 31 31 LEU 1.130 1.012 1.073 4 4 8 32 32 GLN 1.217 2.763 2.214 4 5 9 33 33 LYS 1.263 1.507 1.404 4 5 9 34 34 ALA 1.528 1.493 1.521 4 1 5 35 35 ASN 1.746 1.784 1.765 4 4 8 36 36 GLU 1.802 2.150 2.003 4 5 9 37 37 SER 1.519 1.900 1.656 4 2 6 38 38 LYS 1.197 1.248 1.225 4 5 9 39 39 THR 1.337 1.460 1.391 4 3 7 40 40 LEU 1.369 1.705 1.546 4 4 8 41 41 VAL 1.298 1.464 1.372 4 3 7 42 42 VAL .909 1.817 1.374 4 3 7 43 43 VAL .475 .650 .557 4 3 7 44 44 ASP .439 .713 .592 4 4 8 45 45 PHE .476 1.096 .920 4 7 11 46 46 THR .631 .998 .809 4 3 7 47 47 ALA 1.220 1.316 1.240 4 1 5 48 48 SER 1.673 1.553 1.634 4 2 6 49 49 TRP 2.208 2.274 2.256 4 10 14 50 50 CYS 1.907 1.592 1.808 4 2 6 51 51 GLY 2.117 .000 2.117 4 0 4 52 52 PRO 1.811 2.000 1.894 4 3 7 53 53 CYS 1.294 1.316 1.301 4 2 6 54 54 ARG 1.647 3.002 2.592 4 7 11 55 55 PHE 1.764 2.430 2.211 4 7 11 56 56 ILE 1.326 1.002 1.175 4 4 8 57 57 ALA 1.366 1.352 1.364 4 1 5 58 58 PRO 1.661 1.827 1.734 4 3 7 59 59 PHE 1.467 1.796 1.684 4 7 11 60 60 PHE 1.178 1.097 1.127 4 7 11 61 61 ALA 1.407 1.447 1.416 4 1 5 62 62 ASP 1.575 2.016 1.809 4 4 8 63 63 LEU 1.404 1.111 1.266 4 4 8 64 64 ALA 1.400 1.229 1.368 4 1 5 65 65 LYS 1.775 2.517 2.218 4 5 9 66 66 LYS 1.827 2.232 2.062 4 5 9 67 67 LEU 1.514 1.749 1.635 4 4 8 68 68 PRO 1.469 1.504 1.484 4 3 7 69 69 ASN 1.610 2.385 2.035 4 4 8 70 70 VAL 1.361 1.477 1.412 4 3 7 71 71 LEU 1.139 1.496 1.330 4 4 8 72 72 PHE .821 1.336 1.175 4 7 11 73 73 LEU .512 .538 .525 4 4 8 74 74 LYS .631 1.392 1.120 4 5 9 75 75 VAL .621 .762 .685 4 3 7 76 76 ASP .883 1.373 1.154 4 4 8 77 77 THR .825 .813 .820 4 3 7 78 78 ASP 1.369 1.939 1.679 4 4 8 79 79 GLU 1.357 1.909 1.686 4 5 9 80 80 LEU 1.128 1.481 1.316 4 4 8 81 81 LYS 1.024 2.411 1.922 4 5 9 82 82 SER 1.018 1.281 1.113 4 2 6 83 83 VAL 1.025 .993 1.011 4 3 7 84 84 ALA 1.149 1.119 1.143 4 1 5 85 85 SER 1.079 1.084 1.080 4 2 6 86 86 ASP .993 1.174 1.087 4 4 8 87 87 TRP .878 .744 .785 4 10 14 88 88 ALA .943 1.327 1.031 4 1 5 89 89 ILE 1.203 1.221 1.212 4 4 8 90 90 GLN 1.304 2.679 2.178 4 5 9 91 91 ALA 1.289 1.565 1.348 4 1 5 92 92 MET 1.269 1.207 1.238 4 4 8 93 93 PRO .854 .945 .894 4 3 7 94 94 THR .494 .747 .615 4 3 7 95 95 PHE .402 1.331 1.089 4 7 11 96 96 MET .640 1.345 1.053 4 4 8 97 97 PHE 1.070 1.038 1.050 4 7 11 98 98 LEU 1.463 1.736 1.606 4 4 8 99 99 LYS 1.652 1.295 1.464 4 5 9 100 100 GLU 1.853 1.988 1.929 4 5 9 101 101 GLY 1.843 .000 1.843 4 0 4 102 102 LYS 1.733 2.477 2.178 4 5 9 103 103 ILE 1.508 1.866 1.697 4 4 8 104 104 LEU 1.392 1.339 1.366 4 4 8 105 105 ASP 1.037 1.287 1.169 4 4 8 106 106 LYS .734 1.570 1.268 4 5 9 107 107 VAL .579 .458 .531 4 3 7 108 108 VAL .755 .821 .784 4 3 7 109 109 GLY .714 .000 .714 4 0 4 110 110 ALA .780 .969 .821 4 1 5 111 111 LYS .391 1.158 .902 4 5 9 112 112 LYS .696 1.759 1.391 4 5 9 113 113 ASP 1.138 2.130 1.707 4 4 8 114 114 GLU .939 2.162 1.729 4 5 9 115 115 LEU .609 .356 .499 4 4 8 116 116 GLN .823 .979 .913 4 5 9 117 117 SER .934 .867 .912 4 2 6 118 118 THR .864 .820 .845 4 3 7 119 119 ILE .884 .816 .851 4 4 8 120 120 ALA 1.130 1.185 1.141 4 1 5 121 121 LYS 1.187 1.518 1.381 4 5 9 122 122 HIS 1.130 1.159 1.148 4 6 10 123 123 LEU 1.070 1.208 1.141 4 4 8 124 124 ALA 1.004 1.572 1.172 3 1 4 ENDMDL Model RMS deviations: 2.2980 3.0138 2.6752 495 482 977 MODEL 4 1 1 MET 20.749 22.620 21.705 4 4 8 2 2 GLY 18.264 .000 18.264 4 0 4 3 3 HIS 15.411 14.725 15.003 4 6 10 4 4 HIS 13.972 16.679 15.652 4 6 10 5 5 HIS 11.284 10.642 10.903 4 6 10 6 6 HIS 8.855 12.719 11.333 4 6 10 7 7 HIS 6.009 2.995 4.453 4 6 10 8 8 HIS 4.358 6.097 5.468 4 6 10 9 9 LEU 5.354 7.568 6.555 4 4 8 10 10 GLU 4.016 2.153 3.122 4 5 9 11 11 MET 5.241 7.800 6.645 4 4 8 12 12 ALA 5.898 5.163 5.758 4 1 5 13 13 SER 6.535 6.429 6.500 4 2 6 14 14 GLU 7.771 10.477 9.371 4 5 9 15 15 GLU 6.780 6.717 6.745 4 5 9 16 16 GLY 5.140 .000 5.140 4 0 4 17 17 GLN 4.684 6.899 6.016 4 5 9 18 18 VAL 3.746 3.293 3.559 4 3 7 19 19 ILE 3.189 3.401 3.297 4 4 8 20 20 ALA 3.639 3.841 3.680 4 1 5 21 21 CYS 3.538 2.721 3.289 4 2 6 22 22 HIS 4.691 5.150 4.972 4 6 10 23 23 THR 4.211 5.055 4.592 4 3 7 24 24 VAL 3.670 3.945 3.791 4 3 7 25 25 GLU 3.718 5.143 4.565 4 5 9 26 26 THR 3.353 4.073 3.679 4 3 7 27 27 TRP 2.403 1.916 2.067 4 10 14 28 28 ASN 1.875 2.003 1.940 4 4 8 29 29 GLU 2.101 3.522 2.976 4 5 9 30 30 GLN 1.964 3.098 2.654 4 5 9 31 31 LEU 1.036 .837 .941 4 4 8 32 32 GLN 1.221 1.415 1.332 4 5 9 33 33 LYS 1.981 3.153 2.696 4 5 9 34 34 ALA 1.999 1.772 1.955 4 1 5 35 35 ASN 1.845 1.832 1.838 4 4 8 36 36 GLU 2.251 3.378 2.931 4 5 9 37 37 SER 2.826 2.773 2.808 4 2 6 38 38 LYS 3.031 3.325 3.198 4 5 9 39 39 THR 2.736 2.999 2.852 4 3 7 40 40 LEU 2.610 3.294 2.972 4 4 8 41 41 VAL 1.907 1.628 1.793 4 3 7 42 42 VAL 1.601 2.171 1.867 4 3 7 43 43 VAL .770 .699 .740 4 3 7 44 44 ASP 1.090 1.667 1.408 4 4 8 45 45 PHE 1.381 1.667 1.569 4 7 11 46 46 THR 2.460 2.163 2.338 4 3 7 47 47 ALA 2.696 2.987 2.757 4 1 5 48 48 SER 3.406 3.873 3.568 4 2 6 49 49 TRP 3.443 3.745 3.662 4 10 14 50 50 CYS 2.485 2.361 2.444 4 2 6 51 51 GLY 2.029 .000 2.029 4 0 4 52 52 PRO 1.149 1.350 1.239 4 3 7 53 53 CYS 1.223 1.247 1.231 4 2 6 54 54 ARG 2.022 3.199 2.829 4 7 11 55 55 PHE 1.689 1.374 1.496 4 7 11 56 56 ILE 1.567 1.053 1.335 4 4 8 57 57 ALA 2.332 2.382 2.342 4 1 5 58 58 PRO 3.289 3.161 3.235 4 3 7 59 59 PHE 3.015 3.413 3.273 4 7 11 60 60 PHE 2.565 1.781 2.100 4 7 11 61 61 ALA 3.489 3.690 3.530 4 1 5 62 62 ASP 4.013 4.869 4.461 4 4 8 63 63 LEU 3.584 2.930 3.273 4 4 8 64 64 ALA 3.855 3.398 3.768 4 1 5 65 65 LYS 4.894 5.753 5.388 4 5 9 66 66 LYS 5.004 5.985 5.571 4 5 9 67 67 LEU 4.677 4.436 4.558 4 4 8 68 68 PRO 5.397 5.668 5.515 4 3 7 69 69 ASN 5.093 6.486 5.831 4 4 8 70 70 VAL 3.775 3.418 3.626 4 3 7 71 71 LEU 2.711 2.507 2.611 4 4 8 72 72 PHE 2.553 3.083 2.902 4 7 11 73 73 LEU 2.008 1.987 1.997 4 4 8 74 74 LYS 2.410 2.580 2.506 4 5 9 75 75 VAL 2.366 2.281 2.330 4 3 7 76 76 ASP 3.334 3.808 3.579 4 4 8 77 77 THR 3.599 2.920 3.325 4 3 7 78 78 ASP 4.560 5.093 4.834 4 4 8 79 79 GLU 5.016 5.066 5.044 4 5 9 80 80 LEU 4.453 4.397 4.425 4 4 8 81 81 LYS 5.115 6.442 5.889 4 5 9 82 82 SER 5.261 5.874 5.473 4 2 6 83 83 VAL 4.155 3.750 3.986 4 3 7 84 84 ALA 4.173 4.105 4.160 4 1 5 85 85 SER 5.095 5.616 5.274 4 2 6 86 86 ASP 4.650 4.542 4.596 4 4 8 87 87 TRP 4.001 2.698 3.126 4 10 14 88 88 ALA 4.368 4.657 4.427 4 1 5 89 89 ILE 3.918 2.849 3.425 4 4 8 90 90 GLN 4.040 5.194 4.716 4 5 9 91 91 ALA 2.829 3.071 2.879 4 1 5 92 92 MET 1.974 2.739 2.387 4 4 8 93 93 PRO 1.194 .643 .996 4 3 7 94 94 THR 1.110 1.952 1.529 4 3 7 95 95 PHE 1.406 1.365 1.380 4 7 11 96 96 MET .989 1.655 1.363 4 4 8 97 97 PHE 1.851 2.625 2.373 4 7 11 98 98 LEU 2.021 1.195 1.660 4 4 8 99 99 LYS 2.465 4.373 3.650 4 5 9 100 100 GLU 1.980 3.698 3.056 4 5 9 101 101 GLY 1.001 .000 1.001 4 0 4 102 102 LYS 1.922 4.402 3.523 4 5 9 103 103 ILE 2.781 2.640 2.711 4 4 8 104 104 LEU 3.605 3.856 3.733 4 4 8 105 105 ASP 2.985 3.864 3.453 4 4 8 106 106 LYS 2.748 2.867 2.815 4 5 9 107 107 VAL 2.139 2.223 2.175 4 3 7 108 108 VAL 2.120 2.711 2.391 4 3 7 109 109 GLY 1.470 .000 1.470 4 0 4 110 110 ALA .954 .414 .873 4 1 5 111 111 LYS 1.941 2.666 2.372 4 5 9 112 112 LYS 2.430 2.244 2.329 4 5 9 113 113 ASP 3.520 5.348 4.527 4 4 8 114 114 GLU 3.593 3.921 3.779 4 5 9 115 115 LEU 3.431 2.622 3.053 4 4 8 116 116 GLN 3.873 5.311 4.726 4 5 9 117 117 SER 4.385 4.752 4.510 4 2 6 118 118 THR 4.178 3.977 4.093 4 3 7 119 119 ILE 4.232 3.806 4.025 4 4 8 120 120 ALA 4.869 4.992 4.894 4 1 5 121 121 LYS 4.890 4.839 4.862 4 5 9 122 122 HIS 4.591 3.932 4.208 4 6 10 123 123 LEU 5.443 5.693 5.570 4 4 8 124 124 ALA 5.585 5.863 5.656 3 1 4 ENDMDL Model RMS deviations: 4.8448 5.3557 5.1032 495 482 977 MODEL 5 1 1 MET 7.702 11.065 9.533 4 4 8 2 2 GLY 4.544 .000 4.544 4 0 4 3 3 HIS 1.972 4.228 3.505 4 6 10 4 4 HIS 4.035 5.290 4.827 4 6 10 5 5 HIS 4.719 8.458 7.200 4 6 10 6 6 HIS 3.487 4.094 3.863 4 6 10 7 7 HIS 4.443 7.828 6.683 4 6 10 8 8 HIS 3.672 2.152 2.858 4 6 10 9 9 LEU 5.105 6.220 5.690 4 4 8 10 10 GLU 7.239 6.892 7.048 4 5 9 11 11 MET 7.758 9.692 8.779 4 4 8 12 12 ALA 5.726 6.802 5.956 4 1 5 13 13 SER 3.639 4.415 3.915 4 2 6 14 14 GLU 2.475 2.464 2.469 4 5 9 15 15 GLU 1.613 3.162 2.590 4 5 9 16 16 GLY .910 .000 .910 4 0 4 17 17 GLN .813 1.640 1.337 4 5 9 18 18 VAL .826 1.398 1.108 4 3 7 19 19 ILE .822 1.449 1.178 4 4 8 20 20 ALA 1.144 1.074 1.131 4 1 5 21 21 CYS .950 1.267 1.066 4 2 6 22 22 HIS 1.033 1.288 1.192 4 6 10 23 23 THR 1.209 1.426 1.307 4 3 7 24 24 VAL 1.163 1.345 1.244 4 3 7 25 25 GLU 1.172 3.226 2.529 4 5 9 26 26 THR 1.340 1.390 1.362 4 3 7 27 27 TRP 1.355 1.403 1.389 4 10 14 28 28 ASN 1.441 1.863 1.666 4 4 8 29 29 GLU 1.549 1.986 1.805 4 5 9 30 30 GLN 1.545 1.973 1.795 4 5 9 31 31 LEU 1.504 1.333 1.421 4 4 8 32 32 GLN 1.732 2.838 2.410 4 5 9 33 33 LYS 1.604 2.211 1.965 4 5 9 34 34 ALA 1.390 1.286 1.370 4 1 5 35 35 ASN 1.459 1.700 1.584 4 4 8 36 36 GLU 1.621 2.234 1.985 4 5 9 37 37 SER 1.466 2.337 1.804 4 2 6 38 38 LYS 1.345 1.566 1.472 4 5 9 39 39 THR 1.198 1.338 1.260 4 3 7 40 40 LEU .834 .450 .670 4 4 8 41 41 VAL .698 .927 .804 4 3 7 42 42 VAL .690 .744 .714 4 3 7 43 43 VAL .475 .441 .461 4 3 7 44 44 ASP .330 .836 .636 4 4 8 45 45 PHE .182 .840 .679 4 7 11 46 46 THR .372 1.218 .846 4 3 7 47 47 ALA .272 .577 .354 4 1 5 48 48 SER .253 .426 .321 4 2 6 49 49 TRP .373 .771 .682 4 10 14 50 50 CYS .582 .688 .619 4 2 6 51 51 GLY .853 .000 .853 4 0 4 52 52 PRO .935 1.036 .980 4 3 7 53 53 CYS .769 .770 .770 4 2 6 54 54 ARG .772 2.345 1.928 4 7 11 55 55 PHE .880 1.296 1.162 4 7 11 56 56 ILE .611 .537 .575 4 4 8 57 57 ALA .686 .696 .688 4 1 5 58 58 PRO .908 1.154 1.021 4 3 7 59 59 PHE .853 1.335 1.183 4 7 11 60 60 PHE .744 .900 .847 4 7 11 61 61 ALA .917 .948 .923 4 1 5 62 62 ASP 1.080 1.734 1.445 4 4 8 63 63 LEU 1.086 1.157 1.122 4 4 8 64 64 ALA 1.115 1.076 1.108 4 1 5 65 65 LYS 1.282 1.732 1.548 4 5 9 66 66 LYS .818 2.178 1.713 4 5 9 67 67 LEU .890 .888 .889 4 4 8 68 68 PRO 1.062 1.309 1.174 4 3 7 69 69 ASN 1.045 .973 1.009 4 4 8 70 70 VAL .951 .767 .877 4 3 7 71 71 LEU .948 1.342 1.162 4 4 8 72 72 PHE .779 1.161 1.038 4 7 11 73 73 LEU .564 1.377 1.052 4 4 8 74 74 LYS .540 1.654 1.285 4 5 9 75 75 VAL .337 .376 .354 4 3 7 76 76 ASP .418 .908 .707 4 4 8 77 77 THR .487 .381 .445 4 3 7 78 78 ASP .771 1.092 .945 4 4 8 79 79 GLU 1.047 1.571 1.363 4 5 9 80 80 LEU .815 1.159 1.002 4 4 8 81 81 LYS .781 2.036 1.604 4 5 9 82 82 SER .654 .756 .689 4 2 6 83 83 VAL .625 .802 .707 4 3 7 84 84 ALA .423 .462 .431 4 1 5 85 85 SER .480 .753 .586 4 2 6 86 86 ASP .813 1.292 1.079 4 4 8 87 87 TRP 1.012 1.512 1.388 4 10 14 88 88 ALA 1.074 .940 1.048 4 1 5 89 89 ILE .176 .396 .307 4 4 8 90 90 GLN .479 1.270 .999 4 5 9 91 91 ALA .972 1.227 1.029 4 1 5 92 92 MET .946 1.129 1.041 4 4 8 93 93 PRO .534 .643 .583 4 3 7 94 94 THR .184 .238 .209 4 3 7 95 95 PHE .167 1.297 1.039 4 7 11 96 96 MET .262 .868 .641 4 4 8 97 97 PHE .454 .816 .706 4 7 11 98 98 LEU .634 1.083 .887 4 4 8 99 99 LYS 1.018 1.013 1.015 4 5 9 100 100 GLU 1.425 1.572 1.508 4 5 9 101 101 GLY 1.712 .000 1.712 4 0 4 102 102 LYS 1.413 3.833 3.008 4 5 9 103 103 ILE 1.242 1.165 1.204 4 4 8 104 104 LEU .913 1.090 1.006 4 4 8 105 105 ASP .552 1.334 1.021 4 4 8 106 106 LYS .402 1.249 .969 4 5 9 107 107 VAL .243 .327 .282 4 3 7 108 108 VAL .576 .818 .690 4 3 7 109 109 GLY .643 .000 .643 4 0 4 110 110 ALA 1.009 1.179 1.045 4 1 5 111 111 LYS .939 2.107 1.691 4 5 9 112 112 LYS 1.057 2.236 1.810 4 5 9 113 113 ASP 1.219 1.956 1.630 4 4 8 114 114 GLU 1.131 2.105 1.741 4 5 9 115 115 LEU .683 .420 .567 4 4 8 116 116 GLN .559 .822 .717 4 5 9 117 117 SER .773 1.621 1.129 4 2 6 118 118 THR .693 .711 .700 4 3 7 119 119 ILE .527 .654 .594 4 4 8 120 120 ALA .782 .736 .773 4 1 5 121 121 LYS 1.005 2.537 2.006 4 5 9 122 122 HIS 1.044 .682 .846 4 6 10 123 123 LEU .941 1.425 1.207 4 4 8 124 124 ALA 1.165 1.796 1.351 3 1 4 ENDMDL Model RMS deviations: 1.9256 2.7128 2.3472 495 482 977 MODEL 6 1 1 MET 15.411 16.935 16.191 4 4 8 2 2 GLY 13.182 .000 13.182 4 0 4 3 3 HIS 11.915 12.797 12.451 4 6 10 4 4 HIS 10.306 7.821 8.899 4 6 10 5 5 HIS 8.463 9.847 9.318 4 6 10 6 6 HIS 7.030 4.363 5.585 4 6 10 7 7 HIS 6.780 8.506 7.861 4 6 10 8 8 HIS 6.303 4.354 5.222 4 6 10 9 9 LEU 5.405 4.472 4.960 4 4 8 10 10 GLU 6.103 8.039 7.242 4 5 9 11 11 MET 4.328 3.829 4.086 4 4 8 12 12 ALA 4.318 5.482 4.575 4 1 5 13 13 SER 2.589 2.534 2.571 4 2 6 14 14 GLU 2.478 4.258 3.578 4 5 9 15 15 GLU 1.339 3.361 2.659 4 5 9 16 16 GLY 2.296 .000 2.296 4 0 4 17 17 GLN 2.314 3.096 2.776 4 5 9 18 18 VAL 2.025 1.918 1.980 4 3 7 19 19 ILE 1.811 2.297 2.068 4 4 8 20 20 ALA 1.572 1.295 1.521 4 1 5 21 21 CYS 1.454 1.942 1.633 4 2 6 22 22 HIS 1.261 .939 1.080 4 6 10 23 23 THR 1.909 2.254 2.064 4 3 7 24 24 VAL 2.458 3.111 2.757 4 3 7 25 25 GLU 2.749 2.393 2.557 4 5 9 26 26 THR 2.436 2.110 2.302 4 3 7 27 27 TRP 2.414 2.111 2.202 4 10 14 28 28 ASN 3.059 3.539 3.308 4 4 8 29 29 GLU 3.128 3.275 3.210 4 5 9 30 30 GLN 2.822 2.569 2.684 4 5 9 31 31 LEU 2.880 2.613 2.749 4 4 8 32 32 GLN 3.206 3.271 3.242 4 5 9 33 33 LYS 3.096 2.864 2.969 4 5 9 34 34 ALA 2.814 2.646 2.781 4 1 5 35 35 ASN 2.948 3.052 3.001 4 4 8 36 36 GLU 3.148 3.389 3.284 4 5 9 37 37 SER 2.992 3.026 3.003 4 2 6 38 38 LYS 2.943 2.549 2.731 4 5 9 39 39 THR 2.684 2.764 2.718 4 3 7 40 40 LEU 2.285 2.247 2.266 4 4 8 41 41 VAL 1.879 2.075 1.966 4 3 7 42 42 VAL 1.322 1.310 1.317 4 3 7 43 43 VAL .986 1.149 1.059 4 3 7 44 44 ASP .500 .623 .565 4 4 8 45 45 PHE .369 1.212 .992 4 7 11 46 46 THR .443 1.308 .919 4 3 7 47 47 ALA .688 1.086 .784 4 1 5 48 48 SER 1.137 1.167 1.147 4 2 6 49 49 TRP 1.564 1.703 1.665 4 10 14 50 50 CYS 1.491 1.783 1.594 4 2 6 51 51 GLY 1.303 .000 1.303 4 0 4 52 52 PRO 1.187 1.195 1.190 4 3 7 53 53 CYS 1.268 1.514 1.355 4 2 6 54 54 ARG 1.248 3.344 2.772 4 7 11 55 55 PHE 1.318 2.211 1.934 4 7 11 56 56 ILE 1.508 1.691 1.602 4 4 8 57 57 ALA 1.440 1.377 1.428 4 1 5 58 58 PRO 1.799 1.902 1.844 4 3 7 59 59 PHE 1.754 2.102 1.982 4 7 11 60 60 PHE 1.400 1.406 1.404 4 7 11 61 61 ALA 1.976 1.916 1.964 4 1 5 62 62 ASP 2.256 2.842 2.566 4 4 8 63 63 LEU 1.937 1.363 1.675 4 4 8 64 64 ALA 2.304 2.258 2.295 4 1 5 65 65 LYS 2.680 2.969 2.844 4 5 9 66 66 LYS 2.632 4.928 4.071 4 5 9 67 67 LEU 2.563 1.744 2.192 4 4 8 68 68 PRO 3.424 3.186 3.324 4 3 7 69 69 ASN 3.009 2.735 2.875 4 4 8 70 70 VAL 2.400 2.128 2.287 4 3 7 71 71 LEU 2.076 2.520 2.309 4 4 8 72 72 PHE 1.695 1.917 1.839 4 7 11 73 73 LEU 1.166 1.784 1.507 4 4 8 74 74 LYS 1.090 1.386 1.263 4 5 9 75 75 VAL .953 1.066 1.003 4 3 7 76 76 ASP 1.145 1.412 1.285 4 4 8 77 77 THR 1.509 1.218 1.392 4 3 7 78 78 ASP 2.045 2.472 2.269 4 4 8 79 79 GLU 2.108 2.880 2.566 4 5 9 80 80 LEU 1.879 2.163 2.026 4 4 8 81 81 LYS 2.165 3.487 2.973 4 5 9 82 82 SER 2.549 2.208 2.441 4 2 6 83 83 VAL 2.408 2.269 2.350 4 3 7 84 84 ALA 2.343 2.143 2.305 4 1 5 85 85 SER 2.895 2.997 2.929 4 2 6 86 86 ASP 3.134 3.508 3.327 4 4 8 87 87 TRP 2.740 2.578 2.625 4 10 14 88 88 ALA 2.825 2.997 2.861 4 1 5 89 89 ILE 2.124 1.644 1.899 4 4 8 90 90 GLN 2.318 4.369 3.605 4 5 9 91 91 ALA 1.755 1.833 1.771 4 1 5 92 92 MET 1.147 .854 1.011 4 4 8 93 93 PRO .641 .748 .689 4 3 7 94 94 THR .524 .936 .730 4 3 7 95 95 PHE .580 .678 .644 4 7 11 96 96 MET 1.058 2.351 1.823 4 4 8 97 97 PHE 1.360 1.469 1.430 4 7 11 98 98 LEU 1.770 2.136 1.962 4 4 8 99 99 LYS 2.342 2.674 2.532 4 5 9 100 100 GLU 2.642 3.260 3.001 4 5 9 101 101 GLY 2.405 .000 2.405 4 0 4 102 102 LYS 2.372 3.485 3.041 4 5 9 103 103 ILE 2.095 2.240 2.169 4 4 8 104 104 LEU 1.606 2.166 1.906 4 4 8 105 105 ASP 1.033 2.230 1.738 4 4 8 106 106 LYS .833 2.300 1.802 4 5 9 107 107 VAL .599 .434 .535 4 3 7 108 108 VAL .984 1.281 1.121 4 3 7 109 109 GLY 1.082 .000 1.082 4 0 4 110 110 ALA 1.466 1.356 1.444 4 1 5 111 111 LYS 1.717 3.468 2.827 4 5 9 112 112 LYS 2.240 3.412 2.949 4 5 9 113 113 ASP 2.277 2.823 2.565 4 4 8 114 114 GLU 1.548 2.371 2.047 4 5 9 115 115 LEU 1.356 1.294 1.326 4 4 8 116 116 GLN 1.842 1.923 1.887 4 5 9 117 117 SER 1.358 1.894 1.557 4 2 6 118 118 THR .893 .370 .717 4 3 7 119 119 ILE 1.618 2.310 1.995 4 4 8 120 120 ALA 1.658 1.813 1.690 4 1 5 121 121 LYS 1.202 .931 1.060 4 5 9 122 122 HIS 1.792 1.798 1.795 4 6 10 123 123 LEU 2.676 2.809 2.744 4 4 8 124 124 ALA 4.377 3.383 4.151 3 1 4 ENDMDL Model RMS deviations: 3.4171 3.7471 3.5837 495 482 977 MODEL 7 1 1 MET 14.919 17.088 16.040 4 4 8 2 2 GLY 11.969 .000 11.969 4 0 4 3 3 HIS 9.661 8.434 8.945 4 6 10 4 4 HIS 9.915 12.901 11.798 4 6 10 5 5 HIS 10.250 10.756 10.556 4 6 10 6 6 HIS 9.687 9.988 9.869 4 6 10 7 7 HIS 10.516 12.803 11.941 4 6 10 8 8 HIS 7.395 6.096 6.646 4 6 10 9 9 LEU 6.241 9.971 8.318 4 4 8 10 10 GLU 3.300 2.009 2.661 4 5 9 11 11 MET 3.570 4.852 4.259 4 4 8 12 12 ALA 4.577 5.315 4.734 4 1 5 13 13 SER 3.084 4.222 3.505 4 2 6 14 14 GLU 3.814 6.692 5.599 4 5 9 15 15 GLU 2.843 3.942 3.497 4 5 9 16 16 GLY 2.395 .000 2.395 4 0 4 17 17 GLN 2.256 2.350 2.309 4 5 9 18 18 VAL 2.077 1.586 1.882 4 3 7 19 19 ILE 1.873 2.491 2.203 4 4 8 20 20 ALA 2.105 2.127 2.110 4 1 5 21 21 CYS 2.100 1.779 1.999 4 2 6 22 22 HIS 2.770 3.131 2.992 4 6 10 23 23 THR 2.461 3.010 2.710 4 3 7 24 24 VAL 2.198 2.280 2.233 4 3 7 25 25 GLU 2.423 3.013 2.766 4 5 9 26 26 THR 2.113 2.431 2.254 4 3 7 27 27 TRP 1.429 .913 1.086 4 10 14 28 28 ASN 1.416 1.440 1.428 4 4 8 29 29 GLU 1.894 2.954 2.538 4 5 9 30 30 GLN 1.634 2.074 1.891 4 5 9 31 31 LEU 1.168 .771 .989 4 4 8 32 32 GLN 1.384 3.068 2.466 4 5 9 33 33 LYS 1.853 3.425 2.836 4 5 9 34 34 ALA 1.823 1.572 1.775 4 1 5 35 35 ASN 1.938 1.887 1.913 4 4 8 36 36 GLU 2.432 3.212 2.891 4 5 9 37 37 SER 3.205 3.231 3.214 4 2 6 38 38 LYS 3.299 4.883 4.253 4 5 9 39 39 THR 3.111 3.314 3.200 4 3 7 40 40 LEU 2.743 2.812 2.778 4 4 8 41 41 VAL 1.871 1.390 1.682 4 3 7 42 42 VAL 1.387 2.619 2.010 4 3 7 43 43 VAL .507 .520 .513 4 3 7 44 44 ASP .487 .629 .562 4 4 8 45 45 PHE 1.025 1.515 1.357 4 7 11 46 46 THR 1.493 1.219 1.382 4 3 7 47 47 ALA 1.734 2.027 1.797 4 1 5 48 48 SER 2.008 2.087 2.035 4 2 6 49 49 TRP 2.180 2.402 2.341 4 10 14 50 50 CYS 1.920 1.826 1.889 4 2 6 51 51 GLY 1.444 .000 1.444 4 0 4 52 52 PRO .831 1.274 1.045 4 3 7 53 53 CYS .987 1.494 1.180 4 2 6 54 54 ARG 1.330 1.526 1.458 4 7 11 55 55 PHE 1.003 1.032 1.021 4 7 11 56 56 ILE .851 .605 .739 4 4 8 57 57 ALA 1.384 1.423 1.392 4 1 5 58 58 PRO 2.100 2.196 2.142 4 3 7 59 59 PHE 2.053 2.341 2.240 4 7 11 60 60 PHE 1.552 1.407 1.461 4 7 11 61 61 ALA 2.200 2.216 2.203 4 1 5 62 62 ASP 2.799 3.638 3.246 4 4 8 63 63 LEU 2.464 3.184 2.847 4 4 8 64 64 ALA 2.212 1.978 2.167 4 1 5 65 65 LYS 2.655 3.547 3.181 4 5 9 66 66 LYS 2.769 2.824 2.800 4 5 9 67 67 LEU 3.064 3.467 3.272 4 4 8 68 68 PRO 2.795 1.325 2.284 4 3 7 69 69 ASN 3.567 6.464 5.221 4 4 8 70 70 VAL 3.197 2.986 3.108 4 3 7 71 71 LEU 2.250 2.722 2.497 4 4 8 72 72 PHE 1.765 2.767 2.451 4 7 11 73 73 LEU 1.019 1.367 1.206 4 4 8 74 74 LYS 1.240 1.443 1.356 4 5 9 75 75 VAL 1.319 1.237 1.285 4 3 7 76 76 ASP 1.927 2.363 2.156 4 4 8 77 77 THR 2.321 1.829 2.124 4 3 7 78 78 ASP 2.930 2.981 2.956 4 4 8 79 79 GLU 3.056 2.789 2.911 4 5 9 80 80 LEU 2.615 2.431 2.525 4 4 8 81 81 LYS 2.832 4.331 3.740 4 5 9 82 82 SER 2.878 2.957 2.904 4 2 6 83 83 VAL 2.223 2.186 2.207 4 3 7 84 84 ALA 2.188 2.230 2.196 4 1 5 85 85 SER 2.586 3.517 2.929 4 2 6 86 86 ASP 2.195 2.473 2.338 4 4 8 87 87 TRP 1.707 1.000 1.244 4 10 14 88 88 ALA 2.437 2.804 2.515 4 1 5 89 89 ILE 2.363 2.168 2.268 4 4 8 90 90 GLN 2.631 1.765 2.193 4 5 9 91 91 ALA 2.540 3.087 2.658 4 1 5 92 92 MET 2.156 2.400 2.282 4 4 8 93 93 PRO 1.440 .985 1.265 4 3 7 94 94 THR 1.366 2.057 1.697 4 3 7 95 95 PHE 1.741 1.424 1.547 4 7 11 96 96 MET 1.621 1.774 1.699 4 4 8 97 97 PHE 2.413 3.088 2.861 4 7 11 98 98 LEU 2.449 1.658 2.091 4 4 8 99 99 LYS 2.930 4.303 3.755 4 5 9 100 100 GLU 2.736 3.761 3.345 4 5 9 101 101 GLY 2.114 .000 2.114 4 0 4 102 102 LYS 2.458 2.512 2.488 4 5 9 103 103 ILE 2.666 2.114 2.406 4 4 8 104 104 LEU 3.133 3.493 3.318 4 4 8 105 105 ASP 3.033 3.844 3.462 4 4 8 106 106 LYS 2.965 2.906 2.932 4 5 9 107 107 VAL 2.425 2.568 2.487 4 3 7 108 108 VAL 2.433 2.967 2.675 4 3 7 109 109 GLY 1.937 .000 1.937 4 0 4 110 110 ALA 1.549 .876 1.440 4 1 5 111 111 LYS 2.212 3.368 2.912 4 5 9 112 112 LYS 2.568 2.691 2.637 4 5 9 113 113 ASP 3.459 2.825 3.158 4 4 8 114 114 GLU 3.526 4.554 4.129 4 5 9 115 115 LEU 3.318 2.628 2.993 4 4 8 116 116 GLN 3.971 4.291 4.152 4 5 9 117 117 SER 4.449 4.654 4.518 4 2 6 118 118 THR 3.981 3.391 3.740 4 3 7 119 119 ILE 4.270 3.815 4.049 4 4 8 120 120 ALA 5.229 5.428 5.269 4 1 5 121 121 LYS 5.081 4.500 4.767 4 5 9 122 122 HIS 4.861 3.604 4.153 4 6 10 123 123 LEU 5.762 5.873 5.817 4 4 8 124 124 ALA 6.954 7.116 6.995 3 1 4 ENDMDL Model RMS deviations: 3.7770 4.3838 4.0877 495 482 977 MODEL 8 1 1 MET 13.242 15.934 14.650 4 4 8 2 2 GLY 10.469 .000 10.469 4 0 4 3 3 HIS 11.861 12.479 12.235 4 6 10 4 4 HIS 10.471 12.093 11.472 4 6 10 5 5 HIS 8.921 6.938 7.792 4 6 10 6 6 HIS 8.254 12.049 10.694 4 6 10 7 7 HIS 7.616 6.825 7.152 4 6 10 8 8 HIS 5.616 7.618 6.887 4 6 10 9 9 LEU 4.060 2.928 3.540 4 4 8 10 10 GLU 3.781 7.138 5.887 4 5 9 11 11 MET 3.316 4.104 3.730 4 4 8 12 12 ALA 4.754 5.232 4.853 4 1 5 13 13 SER 2.886 1.500 2.511 4 2 6 14 14 GLU 2.767 2.687 2.723 4 5 9 15 15 GLU 3.146 3.015 3.074 4 5 9 16 16 GLY 3.426 .000 3.426 4 0 4 17 17 GLN 3.252 5.850 4.870 4 5 9 18 18 VAL 2.746 2.595 2.683 4 3 7 19 19 ILE 2.521 3.252 2.909 4 4 8 20 20 ALA 2.442 2.196 2.394 4 1 5 21 21 CYS 2.310 2.261 2.294 4 2 6 22 22 HIS 2.992 2.847 2.906 4 6 10 23 23 THR 3.333 4.061 3.663 4 3 7 24 24 VAL 3.525 3.728 3.614 4 3 7 25 25 GLU 4.098 3.175 3.615 4 5 9 26 26 THR 3.722 3.873 3.787 4 3 7 27 27 TRP 3.042 1.960 2.322 4 10 14 28 28 ASN 3.549 4.056 3.811 4 4 8 29 29 GLU 3.949 4.573 4.307 4 5 9 30 30 GLN 3.435 3.907 3.704 4 5 9 31 31 LEU 3.087 2.734 2.916 4 4 8 32 32 GLN 3.364 3.916 3.681 4 5 9 33 33 LYS 3.482 4.110 3.844 4 5 9 34 34 ALA 3.142 3.031 3.120 4 1 5 35 35 ASN 3.069 3.080 3.075 4 4 8 36 36 GLU 3.362 4.461 4.010 4 5 9 37 37 SER 3.391 3.664 3.485 4 2 6 38 38 LYS 2.826 3.373 3.142 4 5 9 39 39 THR 2.628 3.190 2.882 4 3 7 40 40 LEU 2.219 2.336 2.279 4 4 8 41 41 VAL 1.679 1.946 1.798 4 3 7 42 42 VAL 1.284 1.265 1.276 4 3 7 43 43 VAL .728 .971 .841 4 3 7 44 44 ASP .395 1.275 .944 4 4 8 45 45 PHE .475 1.223 1.017 4 7 11 46 46 THR .732 1.011 .863 4 3 7 47 47 ALA .723 1.340 .882 4 1 5 48 48 SER .428 1.813 1.104 4 2 6 49 49 TRP .842 1.468 1.319 4 10 14 50 50 CYS 1.188 1.617 1.347 4 2 6 51 51 GLY 1.549 .000 1.549 4 0 4 52 52 PRO 1.758 1.984 1.858 4 3 7 53 53 CYS 1.230 1.284 1.248 4 2 6 54 54 ARG 1.174 2.121 1.834 4 7 11 55 55 PHE 1.788 2.382 2.185 4 7 11 56 56 ILE 1.778 1.906 1.843 4 4 8 57 57 ALA 1.625 1.174 1.546 4 1 5 58 58 PRO 2.289 2.336 2.309 4 3 7 59 59 PHE 2.183 2.256 2.230 4 7 11 60 60 PHE 1.729 1.584 1.638 4 7 11 61 61 ALA 2.286 2.200 2.269 4 1 5 62 62 ASP 2.734 3.281 3.020 4 4 8 63 63 LEU 2.377 2.028 2.209 4 4 8 64 64 ALA 2.682 2.369 2.622 4 1 5 65 65 LYS 3.486 3.915 3.730 4 5 9 66 66 LYS 3.449 3.722 3.604 4 5 9 67 67 LEU 3.007 2.886 2.947 4 4 8 68 68 PRO 3.420 3.917 3.641 4 3 7 69 69 ASN 3.144 5.313 4.365 4 4 8 70 70 VAL 2.739 2.123 2.494 4 3 7 71 71 LEU 2.357 4.103 3.346 4 4 8 72 72 PHE 2.353 2.455 2.419 4 7 11 73 73 LEU 1.751 2.230 2.005 4 4 8 74 74 LYS 1.496 1.816 1.682 4 5 9 75 75 VAL 1.055 1.361 1.196 4 3 7 76 76 ASP 1.531 1.779 1.660 4 4 8 77 77 THR 1.718 1.531 1.640 4 3 7 78 78 ASP 1.955 1.746 1.854 4 4 8 79 79 GLU 2.281 3.347 2.922 4 5 9 80 80 LEU 2.359 2.629 2.498 4 4 8 81 81 LYS 2.494 5.127 4.168 4 5 9 82 82 SER 2.975 2.795 2.916 4 2 6 83 83 VAL 2.713 2.631 2.678 4 3 7 84 84 ALA 2.561 2.196 2.493 4 1 5 85 85 SER 3.070 3.250 3.132 4 2 6 86 86 ASP 3.172 3.548 3.365 4 4 8 87 87 TRP 2.644 2.199 2.335 4 10 14 88 88 ALA 2.843 3.100 2.896 4 1 5 89 89 ILE 2.786 1.918 2.392 4 4 8 90 90 GLN 3.125 4.979 4.255 4 5 9 91 91 ALA 2.706 3.001 2.768 4 1 5 92 92 MET 1.867 1.639 1.757 4 4 8 93 93 PRO 1.347 1.394 1.367 4 3 7 94 94 THR .915 1.101 .999 4 3 7 95 95 PHE .910 1.495 1.313 4 7 11 96 96 MET .436 2.160 1.558 4 4 8 97 97 PHE .425 1.514 1.235 4 7 11 98 98 LEU .821 1.944 1.492 4 4 8 99 99 LYS 1.977 2.613 2.351 4 5 9 100 100 GLU 3.021 4.212 3.730 4 5 9 101 101 GLY 2.917 .000 2.917 4 0 4 102 102 LYS 1.996 1.852 1.917 4 5 9 103 103 ILE 1.092 1.744 1.455 4 4 8 104 104 LEU .661 .940 .813 4 4 8 105 105 ASP .933 1.634 1.330 4 4 8 106 106 LYS 1.585 3.919 3.106 4 5 9 107 107 VAL 1.729 2.645 2.170 4 3 7 108 108 VAL 2.133 2.331 2.220 4 3 7 109 109 GLY 2.394 .000 2.394 4 0 4 110 110 ALA 2.963 2.677 2.908 4 1 5 111 111 LYS 3.306 3.465 3.395 4 5 9 112 112 LYS 3.683 3.557 3.613 4 5 9 113 113 ASP 4.384 5.308 4.868 4 4 8 114 114 GLU 3.747 3.870 3.816 4 5 9 115 115 LEU 3.000 2.019 2.557 4 4 8 116 116 GLN 4.121 4.167 4.147 4 5 9 117 117 SER 4.401 4.973 4.599 4 2 6 118 118 THR 3.360 2.595 3.056 4 3 7 119 119 ILE 3.921 3.607 3.767 4 4 8 120 120 ALA 5.157 5.666 5.262 4 1 5 121 121 LYS 4.543 3.905 4.201 4 5 9 122 122 HIS 4.352 2.477 3.355 4 6 10 123 123 LEU 5.950 7.657 6.857 4 4 8 124 124 ALA 6.225 6.520 6.300 3 1 4 ENDMDL Model RMS deviations: 3.6968 4.3315 4.0224 495 482 977 MODEL 9 1 1 MET 10.333 9.303 9.831 4 4 8 2 2 GLY 9.614 .000 9.614 4 0 4 3 3 HIS 10.243 12.364 11.562 4 6 10 4 4 HIS 10.460 11.148 10.878 4 6 10 5 5 HIS 7.903 9.866 9.132 4 6 10 6 6 HIS 7.211 5.858 6.434 4 6 10 7 7 HIS 5.958 7.055 6.638 4 6 10 8 8 HIS 5.761 7.355 6.763 4 6 10 9 9 LEU 4.294 5.767 5.084 4 4 8 10 10 GLU 4.853 4.522 4.672 4 5 9 11 11 MET 3.572 7.382 5.799 4 4 8 12 12 ALA 2.553 2.639 2.570 4 1 5 13 13 SER 2.936 4.633 3.592 4 2 6 14 14 GLU 2.892 1.677 2.298 4 5 9 15 15 GLU 1.800 1.906 1.860 4 5 9 16 16 GLY 1.969 .000 1.969 4 0 4 17 17 GLN 1.934 2.307 2.149 4 5 9 18 18 VAL 1.590 1.296 1.471 4 3 7 19 19 ILE 1.555 2.364 2.001 4 4 8 20 20 ALA 1.834 1.745 1.817 4 1 5 21 21 CYS 1.845 1.953 1.882 4 2 6 22 22 HIS 2.211 1.624 1.881 4 6 10 23 23 THR 2.747 3.157 2.930 4 3 7 24 24 VAL 3.234 3.396 3.305 4 3 7 25 25 GLU 3.479 3.412 3.442 4 5 9 26 26 THR 3.035 3.030 3.033 4 3 7 27 27 TRP 2.633 1.828 2.090 4 10 14 28 28 ASN 2.997 3.395 3.202 4 4 8 29 29 GLU 3.142 4.100 3.705 4 5 9 30 30 GLN 2.693 3.033 2.887 4 5 9 31 31 LEU 2.474 2.177 2.331 4 4 8 32 32 GLN 3.021 2.636 2.814 4 5 9 33 33 LYS 3.037 3.113 3.080 4 5 9 34 34 ALA 2.553 2.295 2.504 4 1 5 35 35 ASN 2.550 2.425 2.488 4 4 8 36 36 GLU 3.407 4.267 3.908 4 5 9 37 37 SER 3.448 3.889 3.601 4 2 6 38 38 LYS 2.961 2.953 2.956 4 5 9 39 39 THR 2.380 3.057 2.691 4 3 7 40 40 LEU 1.809 1.846 1.828 4 4 8 41 41 VAL 1.174 1.223 1.195 4 3 7 42 42 VAL .801 .977 .881 4 3 7 43 43 VAL .298 .384 .338 4 3 7 44 44 ASP .645 1.579 1.206 4 4 8 45 45 PHE .851 1.328 1.177 4 7 11 46 46 THR 1.251 .900 1.114 4 3 7 47 47 ALA 1.003 1.306 1.070 4 1 5 48 48 SER .948 1.269 1.066 4 2 6 49 49 TRP .870 1.719 1.525 4 10 14 50 50 CYS .679 .769 .710 4 2 6 51 51 GLY .340 .000 .340 4 0 4 52 52 PRO .480 .668 .568 4 3 7 53 53 CYS .368 .877 .589 4 2 6 54 54 ARG .409 2.694 2.163 4 7 11 55 55 PHE .465 1.652 1.348 4 7 11 56 56 ILE .174 .305 .249 4 4 8 57 57 ALA .518 .781 .580 4 1 5 58 58 PRO .838 .784 .815 4 3 7 59 59 PHE .960 1.924 1.641 4 7 11 60 60 PHE .895 1.263 1.143 4 7 11 61 61 ALA 1.199 1.128 1.186 4 1 5 62 62 ASP 1.468 1.658 1.566 4 4 8 63 63 LEU 1.407 2.389 1.961 4 4 8 64 64 ALA 1.514 1.337 1.481 4 1 5 65 65 LYS 1.964 3.741 3.081 4 5 9 66 66 LYS 2.267 2.801 2.577 4 5 9 67 67 LEU 2.310 2.285 2.298 4 4 8 68 68 PRO 2.782 2.975 2.866 4 3 7 69 69 ASN 2.694 3.302 3.013 4 4 8 70 70 VAL 1.923 1.902 1.914 4 3 7 71 71 LEU 1.471 1.791 1.639 4 4 8 72 72 PHE 1.325 1.636 1.530 4 7 11 73 73 LEU .999 1.495 1.271 4 4 8 74 74 LYS 1.327 1.210 1.264 4 5 9 75 75 VAL 1.392 1.587 1.479 4 3 7 76 76 ASP 1.641 2.006 1.833 4 4 8 77 77 THR 1.830 1.481 1.689 4 3 7 78 78 ASP 2.275 2.726 2.511 4 4 8 79 79 GLU 2.270 1.839 2.042 4 5 9 80 80 LEU 2.048 2.116 2.082 4 4 8 81 81 LYS 2.335 3.887 3.289 4 5 9 82 82 SER 2.639 3.793 3.072 4 2 6 83 83 VAL 2.058 2.101 2.076 4 3 7 84 84 ALA 1.665 1.601 1.652 4 1 5 85 85 SER 2.186 2.476 2.287 4 2 6 86 86 ASP 2.137 2.490 2.320 4 4 8 87 87 TRP 1.450 1.542 1.516 4 10 14 88 88 ALA 1.624 1.698 1.639 4 1 5 89 89 ILE 1.110 1.151 1.131 4 4 8 90 90 GLN 1.101 2.219 1.810 4 5 9 91 91 ALA .970 1.210 1.023 4 1 5 92 92 MET 1.028 1.557 1.319 4 4 8 93 93 PRO .618 .522 .579 4 3 7 94 94 THR .458 .643 .545 4 3 7 95 95 PHE .433 .706 .620 4 7 11 96 96 MET .336 1.304 .952 4 4 8 97 97 PHE .488 1.055 .891 4 7 11 98 98 LEU .721 1.365 1.092 4 4 8 99 99 LYS .774 1.260 1.072 4 5 9 100 100 GLU .946 1.372 1.202 4 5 9 101 101 GLY 1.001 .000 1.001 4 0 4 102 102 LYS .506 1.606 1.244 4 5 9 103 103 ILE .414 .411 .413 4 4 8 104 104 LEU .628 .910 .782 4 4 8 105 105 ASP .759 1.461 1.164 4 4 8 106 106 LYS .690 1.531 1.230 4 5 9 107 107 VAL .537 .537 .537 4 3 7 108 108 VAL .636 .894 .757 4 3 7 109 109 GLY .528 .000 .528 4 0 4 110 110 ALA .615 .557 .604 4 1 5 111 111 LYS .579 2.090 1.605 4 5 9 112 112 LYS .578 .943 .802 4 5 9 113 113 ASP 1.191 2.065 1.686 4 4 8 114 114 GLU 1.335 2.396 1.995 4 5 9 115 115 LEU 1.397 1.325 1.361 4 4 8 116 116 GLN 1.569 1.798 1.700 4 5 9 117 117 SER 1.505 1.942 1.664 4 2 6 118 118 THR 1.176 1.094 1.141 4 3 7 119 119 ILE 1.248 1.561 1.414 4 4 8 120 120 ALA 1.227 1.341 1.251 4 1 5 121 121 LYS .916 3.478 2.663 4 5 9 122 122 HIS .935 .885 .905 4 6 10 123 123 LEU 1.185 2.111 1.712 4 4 8 124 124 ALA 1.784 2.249 1.911 3 1 4 ENDMDL Model RMS deviations: 2.8439 3.4759 3.1715 495 482 977 MODEL 10 1 1 MET 14.106 15.898 15.029 4 4 8 2 2 GLY 11.289 .000 11.289 4 0 4 3 3 HIS 9.161 8.368 8.694 4 6 10 4 4 HIS 6.264 6.322 6.299 4 6 10 5 5 HIS 4.767 6.954 6.172 4 6 10 6 6 HIS 2.159 4.361 3.643 4 6 10 7 7 HIS 2.047 3.285 2.855 4 6 10 8 8 HIS 2.529 3.365 3.058 4 6 10 9 9 LEU 3.978 6.920 5.644 4 4 8 10 10 GLU 3.298 1.352 2.419 4 5 9 11 11 MET 4.114 5.624 4.927 4 4 8 12 12 ALA 4.843 5.433 4.966 4 1 5 13 13 SER 3.713 4.632 4.042 4 2 6 14 14 GLU 4.213 5.058 4.701 4 5 9 15 15 GLU 3.540 5.011 4.418 4 5 9 16 16 GLY 2.892 .000 2.892 4 0 4 17 17 GLN 2.771 4.654 3.930 4 5 9 18 18 VAL 1.943 2.053 1.991 4 3 7 19 19 ILE 1.332 1.735 1.547 4 4 8 20 20 ALA 1.003 1.136 1.031 4 1 5 21 21 CYS .668 .686 .674 4 2 6 22 22 HIS .588 .761 .697 4 6 10 23 23 THR .487 .407 .455 4 3 7 24 24 VAL .492 1.179 .857 4 3 7 25 25 GLU .879 2.269 1.790 4 5 9 26 26 THR 1.016 1.032 1.023 4 3 7 27 27 TRP .856 .708 .753 4 10 14 28 28 ASN 1.230 1.534 1.391 4 4 8 29 29 GLU 1.617 2.711 2.290 4 5 9 30 30 GLN 1.521 1.810 1.688 4 5 9 31 31 LEU 1.698 1.102 1.432 4 4 8 32 32 GLN 2.516 2.354 2.427 4 5 9 33 33 LYS 2.716 2.443 2.568 4 5 9 34 34 ALA 2.440 1.754 2.319 4 1 5 35 35 ASN 3.065 3.416 3.245 4 4 8 36 36 GLU 3.954 4.277 4.136 4 5 9 37 37 SER 3.484 3.693 3.555 4 2 6 38 38 LYS 2.706 3.790 3.352 4 5 9 39 39 THR 1.949 2.562 2.232 4 3 7 40 40 LEU 1.193 2.028 1.664 4 4 8 41 41 VAL 1.110 1.425 1.255 4 3 7 42 42 VAL .907 .866 .890 4 3 7 43 43 VAL .465 .761 .610 4 3 7 44 44 ASP .613 1.215 .962 4 4 8 45 45 PHE 1.284 1.170 1.212 4 7 11 46 46 THR 1.946 3.048 2.479 4 3 7 47 47 ALA 2.331 2.205 2.306 4 1 5 48 48 SER 2.169 1.968 2.104 4 2 6 49 49 TRP 2.183 2.449 2.376 4 10 14 50 50 CYS 2.368 2.377 2.371 4 2 6 51 51 GLY 2.330 .000 2.330 4 0 4 52 52 PRO 2.373 2.442 2.403 4 3 7 53 53 CYS 2.358 2.524 2.415 4 2 6 54 54 ARG 2.334 4.457 3.824 4 7 11 55 55 PHE 2.184 2.381 2.311 4 7 11 56 56 ILE 1.787 1.707 1.747 4 4 8 57 57 ALA 1.827 1.899 1.841 4 1 5 58 58 PRO 1.973 2.151 2.051 4 3 7 59 59 PHE 1.880 2.356 2.195 4 7 11 60 60 PHE 1.579 1.563 1.569 4 7 11 61 61 ALA 1.944 2.000 1.955 4 1 5 62 62 ASP 2.080 2.444 2.269 4 4 8 63 63 LEU 1.712 1.390 1.559 4 4 8 64 64 ALA 2.069 1.888 2.034 4 1 5 65 65 LYS 2.615 3.971 3.435 4 5 9 66 66 LYS 2.360 2.528 2.455 4 5 9 67 67 LEU 2.437 2.038 2.246 4 4 8 68 68 PRO 3.212 3.914 3.530 4 3 7 69 69 ASN 2.758 4.899 3.975 4 4 8 70 70 VAL 2.073 1.731 1.934 4 3 7 71 71 LEU 1.604 2.296 1.980 4 4 8 72 72 PHE 1.392 1.532 1.483 4 7 11 73 73 LEU 1.042 1.281 1.167 4 4 8 74 74 LYS .918 1.104 1.025 4 5 9 75 75 VAL .869 .466 .725 4 3 7 76 76 ASP 1.453 2.327 1.940 4 4 8 77 77 THR 1.908 1.804 1.864 4 3 7 78 78 ASP 2.411 3.332 2.909 4 4 8 79 79 GLU 1.936 2.984 2.572 4 5 9 80 80 LEU 1.267 1.082 1.178 4 4 8 81 81 LYS 1.628 2.697 2.285 4 5 9 82 82 SER 1.463 1.472 1.466 4 2 6 83 83 VAL 1.207 .701 1.021 4 3 7 84 84 ALA 1.731 1.632 1.712 4 1 5 85 85 SER 2.285 2.095 2.224 4 2 6 86 86 ASP 2.165 2.098 2.132 4 4 8 87 87 TRP 2.099 1.772 1.871 4 10 14 88 88 ALA 2.360 2.872 2.471 4 1 5 89 89 ILE 2.392 1.921 2.169 4 4 8 90 90 GLN 2.465 2.893 2.711 4 5 9 91 91 ALA 2.015 2.301 2.076 4 1 5 92 92 MET 2.032 1.807 1.923 4 4 8 93 93 PRO 1.559 1.855 1.692 4 3 7 94 94 THR .847 1.148 .987 4 3 7 95 95 PHE .360 1.035 .854 4 7 11 96 96 MET .395 .812 .638 4 4 8 97 97 PHE .882 1.068 1.004 4 7 11 98 98 LEU 1.163 1.301 1.234 4 4 8 99 99 LYS 1.664 1.780 1.729 4 5 9 100 100 GLU 2.345 3.235 2.874 4 5 9 101 101 GLY 2.024 .000 2.024 4 0 4 102 102 LYS 1.556 4.021 3.171 4 5 9 103 103 ILE 1.010 .468 .787 4 4 8 104 104 LEU 1.258 1.626 1.454 4 4 8 105 105 ASP .895 1.420 1.187 4 4 8 106 106 LYS .474 1.816 1.390 4 5 9 107 107 VAL .522 .533 .527 4 3 7 108 108 VAL 1.013 1.231 1.112 4 3 7 109 109 GLY 1.114 .000 1.114 4 0 4 110 110 ALA 1.193 1.713 1.314 4 1 5 111 111 LYS .648 1.843 1.440 4 5 9 112 112 LYS .415 1.845 1.403 4 5 9 113 113 ASP .267 .975 .715 4 4 8 114 114 GLU .442 1.195 .938 4 5 9 115 115 LEU .298 .342 .321 4 4 8 116 116 GLN .392 .839 .678 4 5 9 117 117 SER .581 .955 .727 4 2 6 118 118 THR .695 .630 .668 4 3 7 119 119 ILE .811 .823 .817 4 4 8 120 120 ALA 1.049 .872 1.016 4 1 5 121 121 LYS 1.317 1.661 1.518 4 5 9 122 122 HIS 1.441 1.247 1.328 4 6 10 123 123 LEU 1.703 2.214 1.975 4 4 8 124 124 ALA 1.723 1.986 1.793 3 1 4 ENDMDL Model RMS deviations: 2.7639 3.1836 2.9784 495 482 977 MODEL 11 1 1 MET 15.239 17.427 16.369 4 4 8 2 2 GLY 12.401 .000 12.401 4 0 4 3 3 HIS 9.503 11.111 10.497 4 6 10 4 4 HIS 6.964 4.622 5.676 4 6 10 5 5 HIS 7.747 10.524 9.511 4 6 10 6 6 HIS 7.128 10.792 9.498 4 6 10 7 7 HIS 5.929 4.776 5.268 4 6 10 8 8 HIS 5.692 7.474 6.817 4 6 10 9 9 LEU 5.237 6.045 5.655 4 4 8 10 10 GLU 3.800 6.071 5.186 4 5 9 11 11 MET 2.713 2.541 2.628 4 4 8 12 12 ALA 4.350 6.259 4.793 4 1 5 13 13 SER 2.362 1.701 2.164 4 2 6 14 14 GLU 3.585 5.388 4.674 4 5 9 15 15 GLU 3.516 5.405 4.661 4 5 9 16 16 GLY 3.443 .000 3.443 4 0 4 17 17 GLN 3.283 3.763 3.558 4 5 9 18 18 VAL 2.759 2.212 2.539 4 3 7 19 19 ILE 2.583 3.323 2.976 4 4 8 20 20 ALA 2.465 1.963 2.373 4 1 5 21 21 CYS 2.582 2.802 2.657 4 2 6 22 22 HIS 3.108 2.528 2.775 4 6 10 23 23 THR 3.589 4.691 4.098 4 3 7 24 24 VAL 3.885 4.392 4.110 4 3 7 25 25 GLU 4.143 3.926 4.024 4 5 9 26 26 THR 3.871 4.076 3.960 4 3 7 27 27 TRP 3.530 2.769 3.006 4 10 14 28 28 ASN 4.058 4.603 4.339 4 4 8 29 29 GLU 4.238 4.796 4.557 4 5 9 30 30 GLN 3.823 3.652 3.729 4 5 9 31 31 LEU 3.749 3.439 3.598 4 4 8 32 32 GLN 4.199 3.705 3.932 4 5 9 33 33 LYS 4.200 4.055 4.120 4 5 9 34 34 ALA 3.834 3.542 3.777 4 1 5 35 35 ASN 3.982 3.908 3.945 4 4 8 36 36 GLU 4.590 5.220 4.950 4 5 9 37 37 SER 4.513 4.551 4.525 4 2 6 38 38 LYS 4.179 4.366 4.284 4 5 9 39 39 THR 3.490 4.008 3.721 4 3 7 40 40 LEU 2.679 2.527 2.604 4 4 8 41 41 VAL 1.886 1.981 1.928 4 3 7 42 42 VAL 1.447 1.504 1.472 4 3 7 43 43 VAL .951 1.170 1.051 4 3 7 44 44 ASP .537 .914 .750 4 4 8 45 45 PHE .389 1.431 1.165 4 7 11 46 46 THR .440 .856 .652 4 3 7 47 47 ALA .984 1.029 .993 4 1 5 48 48 SER 1.190 1.051 1.146 4 2 6 49 49 TRP 1.518 1.543 1.536 4 10 14 50 50 CYS 1.726 1.600 1.685 4 2 6 51 51 GLY 2.139 .000 2.139 4 0 4 52 52 PRO 2.013 2.097 2.049 4 3 7 53 53 CYS 1.647 1.516 1.605 4 2 6 54 54 ARG 1.730 1.474 1.572 4 7 11 55 55 PHE 2.258 3.316 2.975 4 7 11 56 56 ILE 1.916 1.868 1.892 4 4 8 57 57 ALA 1.622 1.124 1.535 4 1 5 58 58 PRO 2.449 2.281 2.379 4 3 7 59 59 PHE 2.660 3.411 3.159 4 7 11 60 60 PHE 2.188 1.832 1.969 4 7 11 61 61 ALA 2.644 2.363 2.590 4 1 5 62 62 ASP 3.375 3.968 3.684 4 4 8 63 63 LEU 3.329 3.022 3.179 4 4 8 64 64 ALA 3.433 2.981 3.348 4 1 5 65 65 LYS 4.184 4.653 4.451 4 5 9 66 66 LYS 4.267 5.704 5.116 4 5 9 67 67 LEU 3.992 3.701 3.849 4 4 8 68 68 PRO 4.720 5.263 4.960 4 3 7 69 69 ASN 3.890 3.635 3.765 4 4 8 70 70 VAL 3.052 2.797 2.946 4 3 7 71 71 LEU 2.591 3.395 3.020 4 4 8 72 72 PHE 2.335 2.633 2.529 4 7 11 73 73 LEU 1.566 2.387 2.019 4 4 8 74 74 LYS 1.388 2.877 2.335 4 5 9 75 75 VAL 1.107 1.447 1.264 4 3 7 76 76 ASP 1.317 1.945 1.661 4 4 8 77 77 THR 1.522 1.559 1.538 4 3 7 78 78 ASP 1.664 1.423 1.548 4 4 8 79 79 GLU 2.515 2.609 2.568 4 5 9 80 80 LEU 2.740 3.068 2.908 4 4 8 81 81 LYS 3.212 3.218 3.215 4 5 9 82 82 SER 3.731 3.681 3.714 4 2 6 83 83 VAL 3.081 2.949 3.025 4 3 7 84 84 ALA 2.744 2.209 2.645 4 1 5 85 85 SER 3.788 4.529 4.050 4 2 6 86 86 ASP 4.023 4.856 4.459 4 4 8 87 87 TRP 2.956 2.732 2.797 4 10 14 88 88 ALA 3.056 3.597 3.171 4 1 5 89 89 ILE 3.321 2.317 2.863 4 4 8 90 90 GLN 3.922 6.920 5.783 4 5 9 91 91 ALA 3.160 3.667 3.268 4 1 5 92 92 MET 2.200 1.983 2.094 4 4 8 93 93 PRO 1.526 1.748 1.625 4 3 7 94 94 THR .703 1.064 .876 4 3 7 95 95 PHE .509 1.845 1.503 4 7 11 96 96 MET .506 1.152 .890 4 4 8 97 97 PHE .685 1.560 1.311 4 7 11 98 98 LEU 1.411 1.653 1.537 4 4 8 99 99 LYS 1.722 2.376 2.110 4 5 9 100 100 GLU 2.456 2.290 2.365 4 5 9 101 101 GLY 2.319 .000 2.319 4 0 4 102 102 LYS 1.446 2.669 2.211 4 5 9 103 103 ILE .780 .827 .804 4 4 8 104 104 LEU .491 1.120 .865 4 4 8 105 105 ASP .572 1.437 1.094 4 4 8 106 106 LYS 1.022 1.016 1.019 4 5 9 107 107 VAL 1.188 1.650 1.405 4 3 7 108 108 VAL 1.601 1.842 1.708 4 3 7 109 109 GLY 1.714 .000 1.714 4 0 4 110 110 ALA 2.071 2.148 2.087 4 1 5 111 111 LYS 2.119 3.817 3.177 4 5 9 112 112 LYS 2.509 3.873 3.337 4 5 9 113 113 ASP 2.778 3.673 3.257 4 4 8 114 114 GLU 2.305 2.698 2.531 4 5 9 115 115 LEU 2.080 1.891 1.988 4 4 8 116 116 GLN 2.373 2.452 2.417 4 5 9 117 117 SER 2.265 2.674 2.409 4 2 6 118 118 THR 1.797 1.523 1.685 4 3 7 119 119 ILE 2.112 2.294 2.205 4 4 8 120 120 ALA 2.393 2.830 2.487 4 1 5 121 121 LYS 1.703 1.126 1.412 4 5 9 122 122 HIS 1.866 1.321 1.562 4 6 10 123 123 LEU 2.415 3.833 3.204 4 4 8 124 124 ALA 2.269 3.910 2.772 3 1 4 ENDMDL Model RMS deviations: 3.6102 4.1868 3.9053 495 482 977 MODEL 12 1 1 MET 14.844 13.360 14.122 4 4 8 2 2 GLY 12.646 .000 12.646 4 0 4 3 3 HIS 10.249 10.332 10.299 4 6 10 4 4 HIS 8.123 6.566 7.229 4 6 10 5 5 HIS 6.777 10.488 9.186 4 6 10 6 6 HIS 5.611 8.867 7.731 4 6 10 7 7 HIS 3.199 2.402 2.749 4 6 10 8 8 HIS 4.751 8.495 7.234 4 6 10 9 9 LEU 4.105 4.331 4.219 4 4 8 10 10 GLU 4.840 9.259 7.618 4 5 9 11 11 MET 2.835 2.146 2.515 4 4 8 12 12 ALA 3.265 5.112 3.709 4 1 5 13 13 SER 1.991 1.737 1.910 4 2 6 14 14 GLU 2.918 3.527 3.271 4 5 9 15 15 GLU 4.024 5.654 4.996 4 5 9 16 16 GLY 4.523 .000 4.523 4 0 4 17 17 GLN 3.435 3.446 3.441 4 5 9 18 18 VAL 2.648 2.699 2.670 4 3 7 19 19 ILE 2.126 2.374 2.253 4 4 8 20 20 ALA 2.290 2.323 2.297 4 1 5 21 21 CYS 2.041 1.567 1.896 4 2 6 22 22 HIS 2.497 3.555 3.175 4 6 10 23 23 THR 1.760 2.005 1.869 4 3 7 24 24 VAL .944 1.101 1.014 4 3 7 25 25 GLU 1.224 2.164 1.808 4 5 9 26 26 THR 1.426 1.997 1.694 4 3 7 27 27 TRP .729 .526 .591 4 10 14 28 28 ASN 1.369 1.772 1.583 4 4 8 29 29 GLU 2.163 2.329 2.257 4 5 9 30 30 GLN 1.913 2.104 2.022 4 5 9 31 31 LEU 1.949 1.327 1.667 4 4 8 32 32 GLN 2.476 3.365 3.002 4 5 9 33 33 LYS 2.690 3.985 3.470 4 5 9 34 34 ALA 2.426 2.059 2.357 4 1 5 35 35 ASN 2.723 2.876 2.800 4 4 8 36 36 GLU 3.096 3.999 3.625 4 5 9 37 37 SER 3.396 3.339 3.377 4 2 6 38 38 LYS 3.576 4.059 3.852 4 5 9 39 39 THR 2.879 2.995 2.929 4 3 7 40 40 LEU 2.334 3.601 3.035 4 4 8 41 41 VAL 1.926 1.901 1.915 4 3 7 42 42 VAL 1.490 1.709 1.588 4 3 7 43 43 VAL .854 .890 .869 4 3 7 44 44 ASP .461 1.010 .785 4 4 8 45 45 PHE .881 1.174 1.077 4 7 11 46 46 THR 1.866 1.972 1.912 4 3 7 47 47 ALA 2.858 3.006 2.888 4 1 5 48 48 SER 3.790 3.482 3.690 4 2 6 49 49 TRP 4.177 4.191 4.187 4 10 14 50 50 CYS 3.589 3.403 3.528 4 2 6 51 51 GLY 3.083 .000 3.083 4 0 4 52 52 PRO 2.348 2.696 2.503 4 3 7 53 53 CYS 2.481 2.907 2.631 4 2 6 54 54 ARG 2.813 5.319 4.570 4 7 11 55 55 PHE 2.106 1.490 1.739 4 7 11 56 56 ILE 1.702 1.224 1.482 4 4 8 57 57 ALA 2.326 2.663 2.397 4 1 5 58 58 PRO 2.846 3.053 2.937 4 3 7 59 59 PHE 2.235 2.008 2.093 4 7 11 60 60 PHE 2.101 1.660 1.833 4 7 11 61 61 ALA 2.912 3.001 2.930 4 1 5 62 62 ASP 3.183 3.322 3.253 4 4 8 63 63 LEU 3.065 2.315 2.716 4 4 8 64 64 ALA 3.617 3.164 3.531 4 1 5 65 65 LYS 4.580 4.333 4.444 4 5 9 66 66 LYS 4.625 3.266 3.928 4 5 9 67 67 LEU 4.372 4.067 4.222 4 4 8 68 68 PRO 5.085 5.743 5.377 4 3 7 69 69 ASN 4.641 4.476 4.560 4 4 8 70 70 VAL 3.229 2.955 3.115 4 3 7 71 71 LEU 2.412 2.625 2.521 4 4 8 72 72 PHE 1.932 2.464 2.285 4 7 11 73 73 LEU 1.150 1.396 1.279 4 4 8 74 74 LYS 1.189 2.734 2.187 4 5 9 75 75 VAL 1.030 .576 .865 4 3 7 76 76 ASP 1.914 2.749 2.369 4 4 8 77 77 THR 2.392 3.081 2.708 4 3 7 78 78 ASP 3.256 4.133 3.720 4 4 8 79 79 GLU 2.963 3.134 3.059 4 5 9 80 80 LEU 2.666 2.412 2.542 4 4 8 81 81 LYS 2.901 5.305 4.402 4 5 9 82 82 SER 2.982 3.702 3.240 4 2 6 83 83 VAL 2.480 2.277 2.395 4 3 7 84 84 ALA 2.679 2.621 2.668 4 1 5 85 85 SER 3.038 3.075 3.050 4 2 6 86 86 ASP 2.710 2.616 2.663 4 4 8 87 87 TRP 2.527 1.871 2.080 4 10 14 88 88 ALA 3.040 3.657 3.173 4 1 5 89 89 ILE 2.835 2.385 2.620 4 4 8 90 90 GLN 2.842 2.499 2.657 4 5 9 91 91 ALA 2.323 2.783 2.422 4 1 5 92 92 MET 2.017 2.731 2.401 4 4 8 93 93 PRO 1.248 1.247 1.248 4 3 7 94 94 THR .807 1.417 1.110 4 3 7 95 95 PHE .979 .759 .845 4 7 11 96 96 MET 1.383 1.666 1.531 4 4 8 97 97 PHE 2.194 2.293 2.258 4 7 11 98 98 LEU 2.313 1.818 2.080 4 4 8 99 99 LYS 2.542 3.208 2.931 4 5 9 100 100 GLU 2.552 3.135 2.890 4 5 9 101 101 GLY 2.040 .000 2.040 4 0 4 102 102 LYS 2.139 1.828 1.973 4 5 9 103 103 ILE 2.319 1.798 2.075 4 4 8 104 104 LEU 2.965 3.368 3.173 4 4 8 105 105 ASP 2.567 3.421 3.024 4 4 8 106 106 LYS 2.429 2.743 2.608 4 5 9 107 107 VAL 1.610 1.571 1.593 4 3 7 108 108 VAL 1.760 2.562 2.141 4 3 7 109 109 GLY 1.348 .000 1.348 4 0 4 110 110 ALA 1.281 1.303 1.285 4 1 5 111 111 LYS .876 1.336 1.154 4 5 9 112 112 LYS .861 2.328 1.828 4 5 9 113 113 ASP .689 1.529 1.186 4 4 8 114 114 GLU 1.110 1.823 1.547 4 5 9 115 115 LEU 1.077 .960 1.020 4 4 8 116 116 GLN 1.588 1.800 1.709 4 5 9 117 117 SER 2.135 2.109 2.127 4 2 6 118 118 THR 2.329 1.928 2.166 4 3 7 119 119 ILE 2.751 2.471 2.615 4 4 8 120 120 ALA 3.608 3.260 3.541 4 1 5 121 121 LYS 4.080 4.162 4.126 4 5 9 122 122 HIS 4.382 3.279 3.759 4 6 10 123 123 LEU 4.769 4.808 4.788 4 4 8 124 124 ALA 6.725 6.812 6.747 3 1 4 ENDMDL Model RMS deviations: 3.5151 3.9039 3.7120 495 482 977 MODEL 13 1 1 MET 13.901 14.142 14.022 4 4 8 2 2 GLY 12.065 .000 12.065 4 0 4 3 3 HIS 10.051 12.928 11.862 4 6 10 4 4 HIS 7.445 6.113 6.678 4 6 10 5 5 HIS 4.621 8.802 7.418 4 6 10 6 6 HIS 3.208 4.375 3.950 4 6 10 7 7 HIS 1.164 4.465 3.536 4 6 10 8 8 HIS 1.758 5.606 4.483 4 6 10 9 9 LEU 2.697 5.342 4.231 4 4 8 10 10 GLU 3.055 5.539 4.604 4 5 9 11 11 MET 1.145 4.113 3.019 4 4 8 12 12 ALA 2.004 2.600 2.137 4 1 5 13 13 SER 2.354 3.337 2.721 4 2 6 14 14 GLU 3.129 3.974 3.623 4 5 9 15 15 GLU 2.444 2.436 2.440 4 5 9 16 16 GLY 1.800 .000 1.800 4 0 4 17 17 GLN 1.619 1.593 1.605 4 5 9 18 18 VAL 1.814 1.657 1.748 4 3 7 19 19 ILE 1.838 2.379 2.126 4 4 8 20 20 ALA 1.950 2.188 2.000 4 1 5 21 21 CYS 1.807 1.382 1.678 4 2 6 22 22 HIS 2.523 3.420 3.093 4 6 10 23 23 THR 1.819 2.507 2.141 4 3 7 24 24 VAL 1.069 1.491 1.268 4 3 7 25 25 GLU 1.361 2.970 2.392 4 5 9 26 26 THR 1.557 2.105 1.812 4 3 7 27 27 TRP 1.081 .642 .793 4 10 14 28 28 ASN .729 .841 .787 4 4 8 29 29 GLU 1.217 1.870 1.613 4 5 9 30 30 GLN 1.644 2.478 2.148 4 5 9 31 31 LEU 1.496 1.079 1.305 4 4 8 32 32 GLN 1.601 1.725 1.671 4 5 9 33 33 LYS 2.191 3.291 2.855 4 5 9 34 34 ALA 2.506 2.313 2.468 4 1 5 35 35 ASN 2.507 2.312 2.412 4 4 8 36 36 GLU 2.746 3.512 3.195 4 5 9 37 37 SER 3.127 3.093 3.116 4 2 6 38 38 LYS 3.094 3.773 3.487 4 5 9 39 39 THR 2.709 2.875 2.781 4 3 7 40 40 LEU 2.436 2.528 2.482 4 4 8 41 41 VAL 1.654 1.309 1.516 4 3 7 42 42 VAL 1.200 1.212 1.205 4 3 7 43 43 VAL .629 .564 .602 4 3 7 44 44 ASP .753 1.429 1.142 4 4 8 45 45 PHE 1.046 1.062 1.056 4 7 11 46 46 THR 1.948 1.776 1.876 4 3 7 47 47 ALA 2.298 2.483 2.337 4 1 5 48 48 SER 2.661 4.088 3.208 4 2 6 49 49 TRP 2.752 2.888 2.850 4 10 14 50 50 CYS 2.324 1.960 2.209 4 2 6 51 51 GLY 2.074 .000 2.074 4 0 4 52 52 PRO 1.459 1.579 1.512 4 3 7 53 53 CYS 1.405 1.624 1.482 4 2 6 54 54 ARG 1.630 2.415 2.163 4 7 11 55 55 PHE 1.531 1.765 1.684 4 7 11 56 56 ILE 1.195 .906 1.061 4 4 8 57 57 ALA 1.507 1.717 1.551 4 1 5 58 58 PRO 1.750 1.833 1.786 4 3 7 59 59 PHE 1.391 1.429 1.415 4 7 11 60 60 PHE 1.364 1.423 1.402 4 7 11 61 61 ALA 1.791 1.863 1.805 4 1 5 62 62 ASP 2.138 2.810 2.496 4 4 8 63 63 LEU 1.890 2.031 1.962 4 4 8 64 64 ALA 1.672 1.528 1.644 4 1 5 65 65 LYS 1.923 1.860 1.888 4 5 9 66 66 LYS 2.192 3.500 2.990 4 5 9 67 67 LEU 2.300 2.159 2.230 4 4 8 68 68 PRO 2.348 1.454 2.014 4 3 7 69 69 ASN 2.944 5.696 4.534 4 4 8 70 70 VAL 2.735 2.401 2.597 4 3 7 71 71 LEU 2.141 2.741 2.459 4 4 8 72 72 PHE 1.732 2.039 1.933 4 7 11 73 73 LEU 1.191 1.515 1.363 4 4 8 74 74 LYS 1.415 1.896 1.699 4 5 9 75 75 VAL 1.388 1.053 1.255 4 3 7 76 76 ASP 1.919 2.638 2.307 4 4 8 77 77 THR 2.240 1.900 2.101 4 3 7 78 78 ASP 2.753 3.074 2.918 4 4 8 79 79 GLU 2.638 2.989 2.839 4 5 9 80 80 LEU 2.188 2.193 2.190 4 4 8 81 81 LYS 2.539 3.195 2.921 4 5 9 82 82 SER 2.384 3.046 2.624 4 2 6 83 83 VAL 1.692 1.366 1.561 4 3 7 84 84 ALA 1.889 1.935 1.898 4 1 5 85 85 SER 2.548 2.686 2.595 4 2 6 86 86 ASP 2.212 2.037 2.126 4 4 8 87 87 TRP 1.984 1.422 1.603 4 10 14 88 88 ALA 2.394 2.494 2.415 4 1 5 89 89 ILE 2.236 1.224 1.802 4 4 8 90 90 GLN 3.096 4.947 4.226 4 5 9 91 91 ALA 1.895 1.746 1.866 4 1 5 92 92 MET 1.619 2.159 1.908 4 4 8 93 93 PRO 1.095 1.039 1.071 4 3 7 94 94 THR .678 1.053 .859 4 3 7 95 95 PHE .431 1.279 1.053 4 7 11 96 96 MET .728 1.523 1.193 4 4 8 97 97 PHE 1.254 1.109 1.164 4 7 11 98 98 LEU 1.822 1.464 1.652 4 4 8 99 99 LYS 2.579 3.087 2.872 4 5 9 100 100 GLU 2.909 3.983 3.546 4 5 9 101 101 GLY 2.498 .000 2.498 4 0 4 102 102 LYS 2.572 2.125 2.335 4 5 9 103 103 ILE 2.322 2.092 2.210 4 4 8 104 104 LEU 1.892 2.191 2.047 4 4 8 105 105 ASP 1.438 1.940 1.708 4 4 8 106 106 LYS 1.130 1.644 1.439 4 5 9 107 107 VAL .882 .959 .916 4 3 7 108 108 VAL 1.064 1.085 1.073 4 3 7 109 109 GLY .909 .000 .909 4 0 4 110 110 ALA .761 .742 .757 4 1 5 111 111 LYS .549 1.792 1.385 4 5 9 112 112 LYS .636 1.684 1.325 4 5 9 113 113 ASP .932 1.845 1.462 4 4 8 114 114 GLU .858 2.580 2.006 4 5 9 115 115 LEU .611 .421 .525 4 4 8 116 116 GLN 1.140 1.935 1.630 4 5 9 117 117 SER 1.374 1.568 1.441 4 2 6 118 118 THR 1.326 .957 1.182 4 3 7 119 119 ILE 1.702 1.613 1.658 4 4 8 120 120 ALA 2.218 2.132 2.201 4 1 5 121 121 LYS 2.325 2.700 2.540 4 5 9 122 122 HIS 2.402 1.714 2.017 4 6 10 123 123 LEU 2.870 3.086 2.980 4 4 8 124 124 ALA 4.023 3.923 3.998 3 1 4 ENDMDL Model RMS deviations: 2.8222 3.3938 3.1173 495 482 977 MODEL 14 1 1 MET 11.992 15.412 13.808 4 4 8 2 2 GLY 9.911 .000 9.911 4 0 4 3 3 HIS 6.902 5.165 5.921 4 6 10 4 4 HIS 5.191 8.406 7.292 4 6 10 5 5 HIS 3.567 1.789 2.647 4 6 10 6 6 HIS 3.295 7.034 5.833 4 6 10 7 7 HIS 3.407 2.690 2.998 4 6 10 8 8 HIS 3.556 2.834 3.143 4 6 10 9 9 LEU 5.366 8.242 6.954 4 4 8 10 10 GLU 2.259 5.415 4.308 4 5 9 11 11 MET 2.041 4.594 3.554 4 4 8 12 12 ALA 4.741 6.600 5.166 4 1 5 13 13 SER 5.017 5.937 5.341 4 2 6 14 14 GLU 3.863 5.719 4.980 4 5 9 15 15 GLU 2.142 3.983 3.295 4 5 9 16 16 GLY 1.666 .000 1.666 4 0 4 17 17 GLN 1.277 2.364 1.957 4 5 9 18 18 VAL .937 1.271 1.093 4 3 7 19 19 ILE .888 1.371 1.155 4 4 8 20 20 ALA 1.099 1.139 1.107 4 1 5 21 21 CYS 1.151 1.253 1.186 4 2 6 22 22 HIS 1.326 1.019 1.151 4 6 10 23 23 THR 1.373 1.707 1.525 4 3 7 24 24 VAL 1.625 2.147 1.866 4 3 7 25 25 GLU 1.912 3.363 2.812 4 5 9 26 26 THR 1.752 1.772 1.760 4 3 7 27 27 TRP 1.527 1.197 1.300 4 10 14 28 28 ASN 2.026 2.579 2.319 4 4 8 29 29 GLU 2.142 2.457 2.322 4 5 9 30 30 GLN 1.574 2.173 1.930 4 5 9 31 31 LEU 1.402 1.297 1.351 4 4 8 32 32 GLN 1.682 2.809 2.375 4 5 9 33 33 LYS 1.603 2.343 2.048 4 5 9 34 34 ALA 1.093 1.026 1.080 4 1 5 35 35 ASN 1.049 1.467 1.275 4 4 8 36 36 GLU 1.401 2.686 2.209 4 5 9 37 37 SER 1.383 1.898 1.574 4 2 6 38 38 LYS .753 1.315 1.101 4 5 9 39 39 THR .799 1.422 1.109 4 3 7 40 40 LEU .779 2.032 1.539 4 4 8 41 41 VAL .509 .990 .754 4 3 7 42 42 VAL .486 .655 .565 4 3 7 43 43 VAL .258 .612 .446 4 3 7 44 44 ASP .225 1.054 .762 4 4 8 45 45 PHE .381 1.172 .962 4 7 11 46 46 THR .547 .925 .734 4 3 7 47 47 ALA .446 .422 .441 4 1 5 48 48 SER .543 1.071 .761 4 2 6 49 49 TRP .919 .997 .976 4 10 14 50 50 CYS .987 1.383 1.134 4 2 6 51 51 GLY 1.368 .000 1.368 4 0 4 52 52 PRO 1.489 1.768 1.614 4 3 7 53 53 CYS 1.124 1.234 1.162 4 2 6 54 54 ARG 1.178 1.621 1.475 4 7 11 55 55 PHE 1.515 2.518 2.207 4 7 11 56 56 ILE 1.347 1.338 1.342 4 4 8 57 57 ALA 1.252 1.201 1.242 4 1 5 58 58 PRO 1.552 1.468 1.516 4 3 7 59 59 PHE 1.802 2.769 2.462 4 7 11 60 60 PHE 1.434 1.078 1.219 4 7 11 61 61 ALA 1.646 1.593 1.636 4 1 5 62 62 ASP 2.107 2.810 2.483 4 4 8 63 63 LEU 2.031 2.160 2.096 4 4 8 64 64 ALA 1.940 1.663 1.888 4 1 5 65 65 LYS 2.318 2.049 2.173 4 5 9 66 66 LYS 2.615 3.423 3.090 4 5 9 67 67 LEU 2.380 2.647 2.517 4 4 8 68 68 PRO 3.334 3.381 3.354 4 3 7 69 69 ASN 2.847 4.691 3.880 4 4 8 70 70 VAL 1.956 1.610 1.816 4 3 7 71 71 LEU 1.368 2.368 1.934 4 4 8 72 72 PHE .816 1.243 1.107 4 7 11 73 73 LEU .589 .781 .692 4 4 8 74 74 LYS .596 .927 .797 4 5 9 75 75 VAL .476 .661 .563 4 3 7 76 76 ASP .479 .736 .621 4 4 8 77 77 THR .755 .746 .751 4 3 7 78 78 ASP .520 .805 .678 4 4 8 79 79 GLU .652 2.189 1.688 4 5 9 80 80 LEU .963 1.499 1.260 4 4 8 81 81 LYS 1.384 2.001 1.754 4 5 9 82 82 SER 1.748 2.562 2.055 4 2 6 83 83 VAL 1.561 1.567 1.563 4 3 7 84 84 ALA 1.338 1.196 1.311 4 1 5 85 85 SER 1.653 2.336 1.908 4 2 6 86 86 ASP 1.635 2.137 1.903 4 4 8 87 87 TRP .968 1.347 1.251 4 10 14 88 88 ALA 1.117 1.109 1.115 4 1 5 89 89 ILE 1.211 .837 1.041 4 4 8 90 90 GLN 1.318 1.623 1.495 4 5 9 91 91 ALA 1.089 1.202 1.112 4 1 5 92 92 MET .869 .958 .915 4 4 8 93 93 PRO .670 .700 .683 4 3 7 94 94 THR .416 .605 .506 4 3 7 95 95 PHE .226 .669 .551 4 7 11 96 96 MET .335 1.351 .984 4 4 8 97 97 PHE .688 1.259 1.086 4 7 11 98 98 LEU 1.064 2.082 1.653 4 4 8 99 99 LYS 1.624 2.292 2.022 4 5 9 100 100 GLU 1.873 2.238 2.083 4 5 9 101 101 GLY 1.813 .000 1.813 4 0 4 102 102 LYS 1.718 3.813 3.064 4 5 9 103 103 ILE 1.394 1.480 1.437 4 4 8 104 104 LEU 1.312 1.534 1.428 4 4 8 105 105 ASP .853 1.558 1.256 4 4 8 106 106 LYS .561 1.119 .914 4 5 9 107 107 VAL .599 .832 .708 4 3 7 108 108 VAL 1.106 1.097 1.102 4 3 7 109 109 GLY 1.233 .000 1.233 4 0 4 110 110 ALA 1.428 1.231 1.391 4 1 5 111 111 LYS 1.492 2.807 2.317 4 5 9 112 112 LYS 1.800 3.105 2.607 4 5 9 113 113 ASP 1.761 2.239 2.014 4 4 8 114 114 GLU 1.244 1.661 1.490 4 5 9 115 115 LEU 1.022 1.086 1.054 4 4 8 116 116 GLN 1.183 1.185 1.184 4 5 9 117 117 SER .885 1.144 .979 4 2 6 118 118 THR .721 .474 .627 4 3 7 119 119 ILE .994 1.101 1.049 4 4 8 120 120 ALA 1.242 1.275 1.249 4 1 5 121 121 LYS 1.173 1.148 1.159 4 5 9 122 122 HIS 1.250 .880 1.044 4 6 10 123 123 LEU 1.494 2.060 1.799 4 4 8 124 124 ALA 2.370 2.067 2.298 3 1 4 ENDMDL Model RMS deviations: 2.3403 2.9699 2.6695 495 482 977 MODEL 15 1 1 MET 29.682 32.767 31.262 4 4 8 2 2 GLY 26.302 .000 26.302 4 0 4 3 3 HIS 22.561 21.660 22.025 4 6 10 4 4 HIS 21.110 23.381 22.500 4 6 10 5 5 HIS 17.767 18.028 17.924 4 6 10 6 6 HIS 13.664 13.969 13.848 4 6 10 7 7 HIS 10.118 11.613 11.039 4 6 10 8 8 HIS 6.621 8.943 8.095 4 6 10 9 9 LEU 4.221 6.319 5.373 4 4 8 10 10 GLU 2.804 3.309 3.095 4 5 9 11 11 MET 3.082 6.181 4.884 4 4 8 12 12 ALA 5.487 6.025 5.599 4 1 5 13 13 SER 5.020 5.194 5.079 4 2 6 14 14 GLU 5.430 4.852 5.117 4 5 9 15 15 GLU 4.754 5.128 4.965 4 5 9 16 16 GLY 4.516 .000 4.516 4 0 4 17 17 GLN 3.782 3.808 3.796 4 5 9 18 18 VAL 3.582 3.260 3.448 4 3 7 19 19 ILE 3.589 4.178 3.895 4 4 8 20 20 ALA 3.841 3.916 3.856 4 1 5 21 21 CYS 3.762 3.178 3.578 4 2 6 22 22 HIS 4.701 5.515 5.204 4 6 10 23 23 THR 4.123 4.858 4.452 4 3 7 24 24 VAL 3.449 3.285 3.380 4 3 7 25 25 GLU 3.703 2.638 3.156 4 5 9 26 26 THR 3.605 4.427 3.978 4 3 7 27 27 TRP 2.542 1.547 1.886 4 10 14 28 28 ASN 2.306 2.040 2.177 4 4 8 29 29 GLU 2.990 3.786 3.455 4 5 9 30 30 GLN 2.869 3.801 3.418 4 5 9 31 31 LEU 2.142 1.386 1.804 4 4 8 32 32 GLN 2.666 4.079 3.522 4 5 9 33 33 LYS 3.504 5.376 4.638 4 5 9 34 34 ALA 3.207 2.758 3.122 4 1 5 35 35 ASN 3.224 2.644 2.948 4 4 8 36 36 GLU 4.054 3.751 3.888 4 5 9 37 37 SER 4.691 4.695 4.692 4 2 6 38 38 LYS 4.728 5.973 5.455 4 5 9 39 39 THR 4.190 5.062 4.584 4 3 7 40 40 LEU 3.577 3.552 3.565 4 4 8 41 41 VAL 2.380 2.375 2.378 4 3 7 42 42 VAL 1.777 2.020 1.885 4 3 7 43 43 VAL 1.007 1.012 1.009 4 3 7 44 44 ASP 1.483 2.062 1.796 4 4 8 45 45 PHE 1.953 1.342 1.591 4 7 11 46 46 THR 3.090 3.909 3.465 4 3 7 47 47 ALA 4.350 4.337 4.347 4 1 5 48 48 SER 5.282 5.425 5.330 4 2 6 49 49 TRP 5.621 5.588 5.598 4 10 14 50 50 CYS 4.940 4.373 4.758 4 2 6 51 51 GLY 4.271 .000 4.271 4 0 4 52 52 PRO 3.484 3.658 3.560 4 3 7 53 53 CYS 3.725 4.162 3.876 4 2 6 54 54 ARG 4.032 3.717 3.835 4 7 11 55 55 PHE 3.428 3.216 3.295 4 7 11 56 56 ILE 2.802 2.302 2.564 4 4 8 57 57 ALA 3.277 3.672 3.360 4 1 5 58 58 PRO 3.559 3.867 3.694 4 3 7 59 59 PHE 2.707 2.118 2.350 4 7 11 60 60 PHE 2.612 2.161 2.335 4 7 11 61 61 ALA 3.498 3.780 3.556 4 1 5 62 62 ASP 3.403 3.424 3.414 4 4 8 63 63 LEU 3.025 2.045 2.582 4 4 8 64 64 ALA 3.629 3.557 3.614 4 1 5 65 65 LYS 4.138 4.744 4.484 4 5 9 66 66 LYS 3.834 4.198 4.040 4 5 9 67 67 LEU 3.793 3.610 3.703 4 4 8 68 68 PRO 4.138 4.307 4.211 4 3 7 69 69 ASN 4.190 5.309 4.782 4 4 8 70 70 VAL 3.922 3.576 3.778 4 3 7 71 71 LEU 3.251 3.336 3.294 4 4 8 72 72 PHE 3.035 3.059 3.050 4 7 11 73 73 LEU 2.466 2.672 2.571 4 4 8 74 74 LYS 2.713 3.818 3.372 4 5 9 75 75 VAL 2.624 2.083 2.407 4 3 7 76 76 ASP 3.855 4.683 4.289 4 4 8 77 77 THR 4.696 4.179 4.482 4 3 7 78 78 ASP 6.323 7.547 6.962 4 4 8 79 79 GLU 5.959 6.502 6.267 4 5 9 80 80 LEU 4.335 4.003 4.172 4 4 8 81 81 LYS 4.684 7.597 6.467 4 5 9 82 82 SER 3.918 4.078 3.972 4 2 6 83 83 VAL 2.896 2.430 2.706 4 3 7 84 84 ALA 3.517 3.943 3.606 4 1 5 85 85 SER 4.044 5.130 4.435 4 2 6 86 86 ASP 3.213 2.668 2.953 4 4 8 87 87 TRP 2.864 1.557 2.018 4 10 14 88 88 ALA 3.856 4.869 4.079 4 1 5 89 89 ILE 3.693 2.721 3.244 4 4 8 90 90 GLN 3.920 5.593 4.920 4 5 9 91 91 ALA 3.532 3.924 3.614 4 1 5 92 92 MET 3.454 3.995 3.734 4 4 8 93 93 PRO 2.276 2.380 2.321 4 3 7 94 94 THR 1.271 1.792 1.516 4 3 7 95 95 PHE .540 .623 .594 4 7 11 96 96 MET .774 1.457 1.167 4 4 8 97 97 PHE 1.688 1.778 1.746 4 7 11 98 98 LEU 2.337 1.664 2.029 4 4 8 99 99 LYS 3.239 4.490 3.983 4 5 9 100 100 GLU 3.402 4.460 4.024 4 5 9 101 101 GLY 2.436 .000 2.436 4 0 4 102 102 LYS 2.682 3.389 3.095 4 5 9 103 103 ILE 2.715 2.007 2.387 4 4 8 104 104 LEU 2.999 3.435 3.225 4 4 8 105 105 ASP 2.329 2.703 2.523 4 4 8 106 106 LYS 2.036 2.682 2.416 4 5 9 107 107 VAL 1.423 1.284 1.365 4 3 7 108 108 VAL 2.238 3.081 2.633 4 3 7 109 109 GLY 2.107 .000 2.107 4 0 4 110 110 ALA 2.285 2.441 2.317 4 1 5 111 111 LYS 1.577 2.980 2.458 4 5 9 112 112 LYS 1.257 2.347 1.940 4 5 9 113 113 ASP 1.077 1.559 1.340 4 4 8 114 114 GLU 1.711 2.306 2.063 4 5 9 115 115 LEU 1.303 .983 1.154 4 4 8 116 116 GLN 1.493 2.729 2.265 4 5 9 117 117 SER 2.231 2.167 2.210 4 2 6 118 118 THR 2.485 2.348 2.427 4 3 7 119 119 ILE 2.726 2.127 2.445 4 4 8 120 120 ALA 3.443 3.119 3.381 4 1 5 121 121 LYS 3.915 3.900 3.907 4 5 9 122 122 HIS 4.131 3.079 3.537 4 6 10 123 123 LEU 4.089 3.876 3.984 4 4 8 124 124 ALA 6.046 6.678 6.210 3 1 4 ENDMDL Model RMS deviations: 6.0862 6.6004 6.3451 495 482 977 MODEL 16 1 1 MET 12.815 14.252 13.552 4 4 8 2 2 GLY 13.488 .000 13.488 4 0 4 3 3 HIS 11.599 13.000 12.459 4 6 10 4 4 HIS 7.758 10.129 9.254 4 6 10 5 5 HIS 4.739 4.078 4.354 4 6 10 6 6 HIS 2.957 4.720 4.106 4 6 10 7 7 HIS 2.080 5.282 4.298 4 6 10 8 8 HIS 2.894 5.419 4.580 4 6 10 9 9 LEU 1.999 3.711 2.981 4 4 8 10 10 GLU 2.746 4.219 3.639 4 5 9 11 11 MET 4.032 7.206 5.839 4 4 8 12 12 ALA 3.838 2.731 3.643 4 1 5 13 13 SER 4.700 5.833 5.106 4 2 6 14 14 GLU 4.834 5.160 5.018 4 5 9 15 15 GLU 3.521 2.843 3.163 4 5 9 16 16 GLY 2.919 .000 2.919 4 0 4 17 17 GLN 2.089 3.333 2.848 4 5 9 18 18 VAL 1.618 2.037 1.810 4 3 7 19 19 ILE 1.259 1.441 1.353 4 4 8 20 20 ALA 1.321 1.347 1.326 4 1 5 21 21 CYS 1.261 1.111 1.213 4 2 6 22 22 HIS 2.134 2.238 2.197 4 6 10 23 23 THR 1.956 2.643 2.276 4 3 7 24 24 VAL 1.774 2.268 2.001 4 3 7 25 25 GLU 2.131 2.936 2.609 4 5 9 26 26 THR 1.980 2.499 2.217 4 3 7 27 27 TRP 1.157 .603 .802 4 10 14 28 28 ASN .975 1.381 1.196 4 4 8 29 29 GLU 1.485 2.849 2.343 4 5 9 30 30 GLN 1.538 2.437 2.086 4 5 9 31 31 LEU 1.019 .621 .844 4 4 8 32 32 GLN .976 1.442 1.256 4 5 9 33 33 LYS 1.703 2.729 2.330 4 5 9 34 34 ALA 1.960 2.022 1.972 4 1 5 35 35 ASN 1.595 1.490 1.543 4 4 8 36 36 GLU 1.666 2.943 2.458 4 5 9 37 37 SER 2.092 2.113 2.099 4 2 6 38 38 LYS 2.137 2.580 2.393 4 5 9 39 39 THR 1.897 2.061 1.969 4 3 7 40 40 LEU 1.791 1.974 1.885 4 4 8 41 41 VAL 1.181 .944 1.086 4 3 7 42 42 VAL .859 .830 .847 4 3 7 43 43 VAL .623 .670 .644 4 3 7 44 44 ASP .530 .927 .755 4 4 8 45 45 PHE .292 1.086 .884 4 7 11 46 46 THR 1.305 1.512 1.398 4 3 7 47 47 ALA 2.447 2.949 2.555 4 1 5 48 48 SER 2.978 3.220 3.061 4 2 6 49 49 TRP 2.822 3.723 3.489 4 10 14 50 50 CYS 2.000 2.105 2.036 4 2 6 51 51 GLY 1.134 .000 1.134 4 0 4 52 52 PRO .822 .894 .854 4 3 7 53 53 CYS 1.232 1.641 1.382 4 2 6 54 54 ARG 1.540 3.737 3.122 4 7 11 55 55 PHE 1.280 1.679 1.546 4 7 11 56 56 ILE 1.078 .849 .970 4 4 8 57 57 ALA 1.532 1.743 1.577 4 1 5 58 58 PRO 2.151 2.320 2.225 4 3 7 59 59 PHE 1.852 2.160 2.053 4 7 11 60 60 PHE 1.392 1.143 1.239 4 7 11 61 61 ALA 1.902 1.933 1.908 4 1 5 62 62 ASP 2.225 2.487 2.360 4 4 8 63 63 LEU 2.037 2.075 2.056 4 4 8 64 64 ALA 2.146 1.990 2.116 4 1 5 65 65 LYS 2.752 3.530 3.207 4 5 9 66 66 LYS 2.754 3.059 2.927 4 5 9 67 67 LEU 2.235 2.211 2.223 4 4 8 68 68 PRO 2.308 3.060 2.657 4 3 7 69 69 ASN 1.453 .997 1.246 4 4 8 70 70 VAL 1.420 1.447 1.432 4 3 7 71 71 LEU 1.295 1.916 1.635 4 4 8 72 72 PHE 1.164 1.508 1.393 4 7 11 73 73 LEU .865 .929 .897 4 4 8 74 74 LYS .810 1.844 1.477 4 5 9 75 75 VAL .626 .383 .536 4 3 7 76 76 ASP 1.527 2.574 2.116 4 4 8 77 77 THR 2.003 1.653 1.861 4 3 7 78 78 ASP 2.667 3.902 3.342 4 4 8 79 79 GLU 2.017 2.203 2.123 4 5 9 80 80 LEU 1.819 1.803 1.811 4 4 8 81 81 LYS 2.074 4.898 3.904 4 5 9 82 82 SER 2.064 2.294 2.144 4 2 6 83 83 VAL 1.602 1.346 1.498 4 3 7 84 84 ALA 1.682 1.738 1.693 4 1 5 85 85 SER 2.241 2.264 2.249 4 2 6 86 86 ASP 2.015 2.001 2.008 4 4 8 87 87 TRP 1.755 1.307 1.449 4 10 14 88 88 ALA 2.097 2.331 2.146 4 1 5 89 89 ILE 1.565 1.112 1.357 4 4 8 90 90 GLN 1.689 3.438 2.799 4 5 9 91 91 ALA 1.654 1.786 1.681 4 1 5 92 92 MET 1.269 2.316 1.868 4 4 8 93 93 PRO .589 .626 .605 4 3 7 94 94 THR .315 .741 .540 4 3 7 95 95 PHE .606 .902 .807 4 7 11 96 96 MET .684 1.193 .973 4 4 8 97 97 PHE 1.242 1.445 1.375 4 7 11 98 98 LEU 1.494 1.253 1.379 4 4 8 99 99 LYS 1.961 2.476 2.262 4 5 9 100 100 GLU 1.869 2.739 2.392 4 5 9 101 101 GLY 1.509 .000 1.509 4 0 4 102 102 LYS 1.939 2.867 2.497 4 5 9 103 103 ILE 2.319 2.549 2.437 4 4 8 104 104 LEU 2.523 2.845 2.689 4 4 8 105 105 ASP 1.505 2.194 1.881 4 4 8 106 106 LYS 1.036 1.647 1.409 4 5 9 107 107 VAL .882 1.035 .951 4 3 7 108 108 VAL .989 1.167 1.069 4 3 7 109 109 GLY .807 .000 .807 4 0 4 110 110 ALA .489 .555 .503 4 1 5 111 111 LYS .786 1.410 1.174 4 5 9 112 112 LYS 1.339 1.893 1.669 4 5 9 113 113 ASP 2.132 4.415 3.467 4 4 8 114 114 GLU 2.110 2.500 2.334 4 5 9 115 115 LEU 1.591 .978 1.320 4 4 8 116 116 GLN 1.924 1.996 1.964 4 5 9 117 117 SER 2.192 2.250 2.212 4 2 6 118 118 THR 2.121 1.901 2.029 4 3 7 119 119 ILE 2.392 2.383 2.387 4 4 8 120 120 ALA 2.831 2.694 2.804 4 1 5 121 121 LYS 3.041 2.939 2.985 4 5 9 122 122 HIS 3.178 2.389 2.732 4 6 10 123 123 LEU 3.480 3.587 3.534 4 4 8 124 124 ALA 4.762 5.047 4.835 3 1 4 ENDMDL Model RMS deviations: 2.9166 3.4581 3.1952 495 482 977 MODEL 17 1 1 MET 14.874 16.756 15.843 4 4 8 2 2 GLY 10.809 .000 10.809 4 0 4 3 3 HIS 9.640 10.024 9.872 4 6 10 4 4 HIS 6.867 9.469 8.524 4 6 10 5 5 HIS 5.386 7.436 6.691 4 6 10 6 6 HIS 3.731 3.603 3.655 4 6 10 7 7 HIS 5.015 8.602 7.380 4 6 10 8 8 HIS 5.863 5.426 5.605 4 6 10 9 9 LEU 5.432 7.374 6.476 4 4 8 10 10 GLU 3.811 3.350 3.562 4 5 9 11 11 MET 3.376 4.933 4.227 4 4 8 12 12 ALA 1.926 2.173 1.978 4 1 5 13 13 SER 1.166 2.924 1.938 4 2 6 14 14 GLU 1.350 2.438 2.028 4 5 9 15 15 GLU .586 1.799 1.397 4 5 9 16 16 GLY 1.220 .000 1.220 4 0 4 17 17 GLN 1.110 2.497 2.003 4 5 9 18 18 VAL .435 .864 .654 4 3 7 19 19 ILE .416 .853 .671 4 4 8 20 20 ALA .491 .486 .490 4 1 5 21 21 CYS .610 .703 .642 4 2 6 22 22 HIS 1.135 .857 .978 4 6 10 23 23 THR 1.245 1.661 1.438 4 3 7 24 24 VAL 1.483 1.894 1.672 4 3 7 25 25 GLU 1.659 2.497 2.165 4 5 9 26 26 THR 1.342 1.095 1.242 4 3 7 27 27 TRP 1.291 1.056 1.128 4 10 14 28 28 ASN 1.647 2.012 1.839 4 4 8 29 29 GLU 1.798 2.416 2.163 4 5 9 30 30 GLN 1.630 1.419 1.516 4 5 9 31 31 LEU 1.410 1.237 1.327 4 4 8 32 32 GLN 1.641 2.417 2.108 4 5 9 33 33 LYS 1.827 2.703 2.354 4 5 9 34 34 ALA 1.568 1.459 1.547 4 1 5 35 35 ASN 1.438 1.512 1.476 4 4 8 36 36 GLU 1.802 2.314 2.102 4 5 9 37 37 SER 1.964 1.975 1.968 4 2 6 38 38 LYS 1.673 1.601 1.633 4 5 9 39 39 THR 1.295 1.312 1.302 4 3 7 40 40 LEU .959 1.242 1.109 4 4 8 41 41 VAL .630 .666 .646 4 3 7 42 42 VAL .473 .581 .522 4 3 7 43 43 VAL .309 .473 .388 4 3 7 44 44 ASP .284 1.064 .778 4 4 8 45 45 PHE .695 1.104 .975 4 7 11 46 46 THR 1.352 1.297 1.329 4 3 7 47 47 ALA 1.422 1.807 1.507 4 1 5 48 48 SER 1.230 1.728 1.416 4 2 6 49 49 TRP 1.109 1.755 1.597 4 10 14 50 50 CYS 1.081 1.317 1.165 4 2 6 51 51 GLY .659 .000 .659 4 0 4 52 52 PRO .911 1.564 1.234 4 3 7 53 53 CYS 1.002 1.844 1.343 4 2 6 54 54 ARG .843 2.588 2.126 4 7 11 55 55 PHE .320 1.740 1.401 4 7 11 56 56 ILE .338 .407 .374 4 4 8 57 57 ALA .571 .561 .569 4 1 5 58 58 PRO .776 .633 .718 4 3 7 59 59 PHE .549 .898 .789 4 7 11 60 60 PHE .465 .853 .736 4 7 11 61 61 ALA .495 .512 .499 4 1 5 62 62 ASP .464 1.027 .797 4 4 8 63 63 LEU .461 1.320 .989 4 4 8 64 64 ALA .590 .415 .559 4 1 5 65 65 LYS .759 1.260 1.067 4 5 9 66 66 LYS .779 2.081 1.635 4 5 9 67 67 LEU .654 1.000 .845 4 4 8 68 68 PRO 1.002 1.581 1.283 4 3 7 69 69 ASN .739 .980 .868 4 4 8 70 70 VAL .559 .709 .628 4 3 7 71 71 LEU .593 2.191 1.605 4 4 8 72 72 PHE .510 .973 .835 4 7 11 73 73 LEU .410 .836 .658 4 4 8 74 74 LYS .553 .908 .770 4 5 9 75 75 VAL .774 .482 .664 4 3 7 76 76 ASP 1.287 2.128 1.759 4 4 8 77 77 THR 1.270 1.798 1.519 4 3 7 78 78 ASP 1.545 2.330 1.977 4 4 8 79 79 GLU 1.238 2.626 2.125 4 5 9 80 80 LEU .721 1.289 1.044 4 4 8 81 81 LYS .578 1.155 .943 4 5 9 82 82 SER .637 1.014 .784 4 2 6 83 83 VAL .694 .893 .785 4 3 7 84 84 ALA .618 .834 .666 4 1 5 85 85 SER .431 1.069 .710 4 2 6 86 86 ASP .261 .937 .688 4 4 8 87 87 TRP .220 .455 .402 4 10 14 88 88 ALA .521 .221 .476 4 1 5 89 89 ILE .433 .472 .453 4 4 8 90 90 GLN .828 2.123 1.676 4 5 9 91 91 ALA 1.217 1.670 1.320 4 1 5 92 92 MET 1.125 1.639 1.406 4 4 8 93 93 PRO .617 .631 .623 4 3 7 94 94 THR .275 .326 .298 4 3 7 95 95 PHE .126 .726 .584 4 7 11 96 96 MET .175 1.120 .802 4 4 8 97 97 PHE .396 .771 .660 4 7 11 98 98 LEU .431 1.346 .999 4 4 8 99 99 LYS .585 1.006 .845 4 5 9 100 100 GLU .711 1.271 1.059 4 5 9 101 101 GLY .455 .000 .455 4 0 4 102 102 LYS .466 1.306 1.022 4 5 9 103 103 ILE .429 .989 .762 4 4 8 104 104 LEU .653 .809 .735 4 4 8 105 105 ASP .438 .912 .716 4 4 8 106 106 LYS .306 1.407 1.069 4 5 9 107 107 VAL .274 .477 .374 4 3 7 108 108 VAL .508 .755 .626 4 3 7 109 109 GLY .554 .000 .554 4 0 4 110 110 ALA .633 .719 .651 4 1 5 111 111 LYS .680 1.888 1.479 4 5 9 112 112 LYS 1.161 2.013 1.689 4 5 9 113 113 ASP 1.162 1.998 1.634 4 4 8 114 114 GLU .820 2.734 2.110 4 5 9 115 115 LEU .752 .689 .721 4 4 8 116 116 GLN 1.006 2.441 1.939 4 5 9 117 117 SER .836 1.006 .896 4 2 6 118 118 THR .548 .338 .470 4 3 7 119 119 ILE .787 1.283 1.064 4 4 8 120 120 ALA .857 1.173 .929 4 1 5 121 121 LYS .382 .706 .585 4 5 9 122 122 HIS .788 .574 .668 4 6 10 123 123 LEU .866 2.980 2.194 4 4 8 124 124 ALA 1.396 1.783 1.502 3 1 4 ENDMDL Model RMS deviations: 2.4454 3.1154 2.7961 495 482 977 MODEL 18 1 1 MET 14.436 16.621 15.567 4 4 8 2 2 GLY 11.800 .000 11.800 4 0 4 3 3 HIS 9.345 7.933 8.526 4 6 10 4 4 HIS 7.866 7.495 7.646 4 6 10 5 5 HIS 6.770 6.439 6.574 4 6 10 6 6 HIS 7.669 11.022 9.819 4 6 10 7 7 HIS 7.375 7.870 7.676 4 6 10 8 8 HIS 6.513 5.341 5.838 4 6 10 9 9 LEU 4.682 5.884 5.317 4 4 8 10 10 GLU 4.529 7.188 6.150 4 5 9 11 11 MET 2.406 3.273 2.872 4 4 8 12 12 ALA 1.179 1.771 1.319 4 1 5 13 13 SER 2.162 3.168 2.542 4 2 6 14 14 GLU 1.866 1.332 1.591 4 5 9 15 15 GLU 2.654 3.865 3.381 4 5 9 16 16 GLY 2.909 .000 2.909 4 0 4 17 17 GLN 2.794 4.384 3.762 4 5 9 18 18 VAL 1.787 1.613 1.715 4 3 7 19 19 ILE .839 .987 .916 4 4 8 20 20 ALA .984 .950 .978 4 1 5 21 21 CYS 1.193 1.052 1.148 4 2 6 22 22 HIS 1.665 2.915 2.491 4 6 10 23 23 THR 1.400 1.884 1.625 4 3 7 24 24 VAL 1.350 1.318 1.336 4 3 7 25 25 GLU 1.864 4.007 3.235 4 5 9 26 26 THR 1.668 1.865 1.755 4 3 7 27 27 TRP 1.301 .884 1.021 4 10 14 28 28 ASN 1.796 2.482 2.166 4 4 8 29 29 GLU 1.761 1.765 1.764 4 5 9 30 30 GLN 1.295 1.498 1.412 4 5 9 31 31 LEU 1.512 1.345 1.431 4 4 8 32 32 GLN 1.933 4.648 3.696 4 5 9 33 33 LYS 1.693 1.608 1.647 4 5 9 34 34 ALA 1.564 1.280 1.511 4 1 5 35 35 ASN 2.077 2.346 2.216 4 4 8 36 36 GLU 2.391 3.948 3.347 4 5 9 37 37 SER 2.211 1.937 2.124 4 2 6 38 38 LYS 2.246 4.559 3.714 4 5 9 39 39 THR 1.628 1.399 1.534 4 3 7 40 40 LEU 1.382 1.756 1.580 4 4 8 41 41 VAL 1.142 1.014 1.089 4 3 7 42 42 VAL .918 1.270 1.083 4 3 7 43 43 VAL .626 .499 .575 4 3 7 44 44 ASP .442 .577 .514 4 4 8 45 45 PHE .928 1.151 1.076 4 7 11 46 46 THR 1.170 1.399 1.273 4 3 7 47 47 ALA 1.745 2.166 1.837 4 1 5 48 48 SER 1.917 2.688 2.204 4 2 6 49 49 TRP 1.938 2.334 2.228 4 10 14 50 50 CYS 1.606 1.835 1.686 4 2 6 51 51 GLY 1.345 .000 1.345 4 0 4 52 52 PRO .862 1.309 1.076 4 3 7 53 53 CYS .657 .980 .780 4 2 6 54 54 ARG .877 4.672 3.764 4 7 11 55 55 PHE .556 1.265 1.063 4 7 11 56 56 ILE .568 .668 .620 4 4 8 57 57 ALA 1.158 1.203 1.167 4 1 5 58 58 PRO 1.614 1.535 1.580 4 3 7 59 59 PHE 1.567 1.885 1.776 4 7 11 60 60 PHE 1.338 1.221 1.265 4 7 11 61 61 ALA 1.982 2.006 1.987 4 1 5 62 62 ASP 2.316 2.602 2.463 4 4 8 63 63 LEU 2.152 1.860 2.012 4 4 8 64 64 ALA 2.271 1.952 2.211 4 1 5 65 65 LYS 2.990 3.346 3.193 4 5 9 66 66 LYS 3.113 4.651 4.041 4 5 9 67 67 LEU 2.874 2.572 2.728 4 4 8 68 68 PRO 3.487 4.895 4.149 4 3 7 69 69 ASN 2.697 3.218 2.969 4 4 8 70 70 VAL 1.275 1.865 1.556 4 3 7 71 71 LEU .960 1.098 1.031 4 4 8 72 72 PHE .743 1.456 1.245 4 7 11 73 73 LEU .480 1.036 .807 4 4 8 74 74 LYS .242 1.276 .965 4 5 9 75 75 VAL .617 .520 .577 4 3 7 76 76 ASP 1.140 1.717 1.458 4 4 8 77 77 THR 1.445 1.284 1.378 4 3 7 78 78 ASP 1.670 2.472 2.110 4 4 8 79 79 GLU 1.307 2.104 1.794 4 5 9 80 80 LEU 1.011 1.187 1.103 4 4 8 81 81 LYS 1.080 1.571 1.375 4 5 9 82 82 SER 1.023 1.286 1.118 4 2 6 83 83 VAL .856 .648 .774 4 3 7 84 84 ALA .916 .715 .879 4 1 5 85 85 SER 1.508 2.004 1.690 4 2 6 86 86 ASP 1.514 1.630 1.573 4 4 8 87 87 TRP 1.408 1.319 1.345 4 10 14 88 88 ALA 1.596 1.544 1.586 4 1 5 89 89 ILE 1.181 1.192 1.187 4 4 8 90 90 GLN 1.258 2.366 1.953 4 5 9 91 91 ALA 1.540 1.779 1.590 4 1 5 92 92 MET 1.341 1.865 1.624 4 4 8 93 93 PRO 1.147 1.102 1.128 4 3 7 94 94 THR 1.025 1.256 1.130 4 3 7 95 95 PHE 1.059 .915 .970 4 7 11 96 96 MET .959 1.334 1.162 4 4 8 97 97 PHE 1.144 1.716 1.533 4 7 11 98 98 LEU 1.212 1.072 1.144 4 4 8 99 99 LYS 1.496 1.917 1.742 4 5 9 100 100 GLU 1.630 2.410 2.100 4 5 9 101 101 GLY 1.146 .000 1.146 4 0 4 102 102 LYS 1.126 1.742 1.500 4 5 9 103 103 ILE 1.122 .714 .941 4 4 8 104 104 LEU 1.478 1.585 1.533 4 4 8 105 105 ASP 1.488 3.836 2.909 4 4 8 106 106 LYS 1.736 2.255 2.041 4 5 9 107 107 VAL 1.603 1.838 1.708 4 3 7 108 108 VAL 2.052 2.166 2.101 4 3 7 109 109 GLY 1.719 .000 1.719 4 0 4 110 110 ALA 1.671 1.145 1.580 4 1 5 111 111 LYS 2.176 3.512 2.993 4 5 9 112 112 LYS 2.534 4.368 3.668 4 5 9 113 113 ASP 3.745 4.846 4.331 4 4 8 114 114 GLU 3.279 3.949 3.666 4 5 9 115 115 LEU 2.493 1.536 2.070 4 4 8 116 116 GLN 3.762 3.593 3.669 4 5 9 117 117 SER 4.041 4.934 4.359 4 2 6 118 118 THR 2.807 1.873 2.451 4 3 7 119 119 ILE 3.669 3.596 3.633 4 4 8 120 120 ALA 4.857 5.456 4.983 4 1 5 121 121 LYS 4.082 3.801 3.929 4 5 9 122 122 HIS 4.136 2.094 3.078 4 6 10 123 123 LEU 5.917 7.578 6.798 4 4 8 124 124 ALA 6.330 6.162 6.289 3 1 4 ENDMDL Model RMS deviations: 3.1463 3.7028 3.4321 495 482 977 MODEL 19 1 1 MET 15.091 18.756 17.023 4 4 8 2 2 GLY 13.487 .000 13.487 4 0 4 3 3 HIS 10.440 10.011 10.185 4 6 10 4 4 HIS 8.002 9.073 8.660 4 6 10 5 5 HIS 4.704 3.778 4.173 4 6 10 6 6 HIS 3.448 6.406 5.420 4 6 10 7 7 HIS 2.050 3.201 2.798 4 6 10 8 8 HIS 5.264 8.113 7.111 4 6 10 9 9 LEU 6.909 6.677 6.794 4 4 8 10 10 GLU 5.834 10.228 8.558 4 5 9 11 11 MET 4.942 5.390 5.171 4 4 8 12 12 ALA 3.086 4.197 3.338 4 1 5 13 13 SER 4.474 6.754 5.343 4 2 6 14 14 GLU 2.089 2.905 2.574 4 5 9 15 15 GLU 2.387 3.907 3.319 4 5 9 16 16 GLY 2.185 .000 2.185 4 0 4 17 17 GLN 1.815 2.252 2.069 4 5 9 18 18 VAL 1.650 1.429 1.559 4 3 7 19 19 ILE 1.411 1.436 1.424 4 4 8 20 20 ALA 1.618 1.714 1.637 4 1 5 21 21 CYS 1.773 1.300 1.631 4 2 6 22 22 HIS 1.932 2.459 2.263 4 6 10 23 23 THR 1.690 1.548 1.631 4 3 7 24 24 VAL 1.616 1.895 1.741 4 3 7 25 25 GLU 1.741 3.367 2.765 4 5 9 26 26 THR 1.543 1.738 1.629 4 3 7 27 27 TRP 1.186 .987 1.048 4 10 14 28 28 ASN 1.232 1.711 1.491 4 4 8 29 29 GLU 1.314 1.536 1.442 4 5 9 30 30 GLN .822 1.218 1.060 4 5 9 31 31 LEU .593 .531 .563 4 4 8 32 32 GLN 1.088 2.131 1.746 4 5 9 33 33 LYS .879 1.392 1.191 4 5 9 34 34 ALA .327 .371 .336 4 1 5 35 35 ASN .656 1.750 1.322 4 4 8 36 36 GLU .770 2.280 1.775 4 5 9 37 37 SER .426 .680 .525 4 2 6 38 38 LYS .640 .934 .817 4 5 9 39 39 THR .511 .722 .610 4 3 7 40 40 LEU .799 1.276 1.065 4 4 8 41 41 VAL .407 .338 .379 4 3 7 42 42 VAL .534 .870 .698 4 3 7 43 43 VAL .337 .916 .652 4 3 7 44 44 ASP .476 .629 .558 4 4 8 45 45 PHE .454 1.362 1.121 4 7 11 46 46 THR .301 .875 .616 4 3 7 47 47 ALA .601 .689 .619 4 1 5 48 48 SER .977 1.743 1.284 4 2 6 49 49 TRP .964 1.134 1.088 4 10 14 50 50 CYS .583 .734 .637 4 2 6 51 51 GLY .494 .000 .494 4 0 4 52 52 PRO .224 .421 .323 4 3 7 53 53 CYS .375 .294 .350 4 2 6 54 54 ARG .496 3.613 2.897 4 7 11 55 55 PHE .532 .725 .661 4 7 11 56 56 ILE .791 .819 .805 4 4 8 57 57 ALA 1.072 1.052 1.068 4 1 5 58 58 PRO 1.237 1.212 1.226 4 3 7 59 59 PHE 1.224 1.609 1.480 4 7 11 60 60 PHE 1.126 1.096 1.107 4 7 11 61 61 ALA 1.301 1.261 1.293 4 1 5 62 62 ASP 1.422 1.616 1.522 4 4 8 63 63 LEU 1.283 1.311 1.297 4 4 8 64 64 ALA 1.349 1.186 1.318 4 1 5 65 65 LYS 1.619 3.009 2.489 4 5 9 66 66 LYS 1.586 2.066 1.868 4 5 9 67 67 LEU 1.333 1.442 1.389 4 4 8 68 68 PRO 1.209 .726 1.030 4 3 7 69 69 ASN 1.530 3.710 2.838 4 4 8 70 70 VAL 1.595 1.457 1.537 4 3 7 71 71 LEU 1.119 1.543 1.348 4 4 8 72 72 PHE 1.109 1.730 1.534 4 7 11 73 73 LEU 1.080 1.131 1.106 4 4 8 74 74 LYS 1.150 1.063 1.102 4 5 9 75 75 VAL 1.059 1.215 1.128 4 3 7 76 76 ASP 1.350 1.637 1.501 4 4 8 77 77 THR 1.424 1.314 1.378 4 3 7 78 78 ASP 1.521 1.617 1.570 4 4 8 79 79 GLU 1.636 2.534 2.181 4 5 9 80 80 LEU 1.543 1.646 1.595 4 4 8 81 81 LYS 1.704 2.264 2.034 4 5 9 82 82 SER 1.422 1.563 1.470 4 2 6 83 83 VAL 1.176 1.080 1.136 4 3 7 84 84 ALA 1.166 1.207 1.175 4 1 5 85 85 SER 1.341 2.302 1.722 4 2 6 86 86 ASP 1.208 1.368 1.290 4 4 8 87 87 TRP 1.137 .792 .904 4 10 14 88 88 ALA .945 .880 .932 4 1 5 89 89 ILE .986 1.039 1.013 4 4 8 90 90 GLN 1.160 2.416 1.959 4 5 9 91 91 ALA 1.046 1.301 1.102 4 1 5 92 92 MET .979 1.335 1.170 4 4 8 93 93 PRO .696 .562 .642 4 3 7 94 94 THR .637 .880 .750 4 3 7 95 95 PHE .699 .804 .768 4 7 11 96 96 MET .588 1.026 .836 4 4 8 97 97 PHE .981 1.460 1.307 4 7 11 98 98 LEU .937 .925 .931 4 4 8 99 99 LYS 1.217 2.407 1.969 4 5 9 100 100 GLU .908 1.196 1.078 4 5 9 101 101 GLY .969 .000 .969 4 0 4 102 102 LYS 1.336 2.154 1.836 4 5 9 103 103 ILE 1.681 1.785 1.734 4 4 8 104 104 LEU 2.321 3.068 2.720 4 4 8 105 105 ASP 1.783 2.556 2.203 4 4 8 106 106 LYS 1.593 1.294 1.434 4 5 9 107 107 VAL 1.299 1.400 1.343 4 3 7 108 108 VAL 1.415 1.397 1.407 4 3 7 109 109 GLY 1.223 .000 1.223 4 0 4 110 110 ALA 1.214 .957 1.167 4 1 5 111 111 LYS 1.658 2.532 2.187 4 5 9 112 112 LYS 1.982 2.441 2.248 4 5 9 113 113 ASP 2.560 3.441 3.032 4 4 8 114 114 GLU 2.394 2.073 2.221 4 5 9 115 115 LEU 2.062 1.428 1.773 4 4 8 116 116 GLN 2.580 2.954 2.794 4 5 9 117 117 SER 2.877 3.229 2.999 4 2 6 118 118 THR 2.472 2.141 2.336 4 3 7 119 119 ILE 2.706 2.309 2.515 4 4 8 120 120 ALA 3.485 3.460 3.480 4 1 5 121 121 LYS 3.697 3.511 3.595 4 5 9 122 122 HIS 3.592 2.247 2.862 4 6 10 123 123 LEU 4.227 4.064 4.146 4 4 8 124 124 ALA 5.152 4.760 5.057 3 1 4 ENDMDL Model RMS deviations: 2.9281 3.4674 3.2055 495 482 977 MODEL 20 1 1 MET 9.790 12.951 11.480 4 4 8 2 2 GLY 7.753 .000 7.753 4 0 4 3 3 HIS 7.246 9.876 8.918 4 6 10 4 4 HIS 5.110 4.600 4.811 4 6 10 5 5 HIS 4.826 8.048 6.941 4 6 10 6 6 HIS 2.526 5.992 4.909 4 6 10 7 7 HIS 2.943 2.468 2.668 4 6 10 8 8 HIS 4.203 6.371 5.605 4 6 10 9 9 LEU 3.153 5.825 4.684 4 4 8 10 10 GLU 1.223 2.482 2.022 4 5 9 11 11 MET 2.092 5.608 4.232 4 4 8 12 12 ALA 1.711 3.453 2.174 4 1 5 13 13 SER 1.482 3.673 2.442 4 2 6 14 14 GLU 1.508 3.183 2.577 4 5 9 15 15 GLU .519 1.830 1.407 4 5 9 16 16 GLY 1.160 .000 1.160 4 0 4 17 17 GLN 1.361 2.168 1.853 4 5 9 18 18 VAL 1.150 1.329 1.230 4 3 7 19 19 ILE .915 1.302 1.125 4 4 8 20 20 ALA .898 .655 .855 4 1 5 21 21 CYS .859 1.145 .964 4 2 6 22 22 HIS 1.078 .692 .868 4 6 10 23 23 THR 1.481 1.743 1.598 4 3 7 24 24 VAL 1.693 1.874 1.773 4 3 7 25 25 GLU 1.875 3.157 2.664 4 5 9 26 26 THR 1.682 1.666 1.675 4 3 7 27 27 TRP 1.443 1.313 1.352 4 10 14 28 28 ASN 1.562 2.075 1.836 4 4 8 29 29 GLU 1.717 2.554 2.221 4 5 9 30 30 GLN 1.376 1.769 1.606 4 5 9 31 31 LEU 1.112 .914 1.018 4 4 8 32 32 GLN 1.384 2.056 1.789 4 5 9 33 33 LYS 1.534 2.329 2.015 4 5 9 34 34 ALA 1.304 1.150 1.275 4 1 5 35 35 ASN 1.405 1.407 1.406 4 4 8 36 36 GLU 1.836 3.196 2.679 4 5 9 37 37 SER 1.997 1.962 1.986 4 2 6 38 38 LYS 1.888 2.254 2.099 4 5 9 39 39 THR 1.469 1.401 1.440 4 3 7 40 40 LEU 1.353 1.678 1.524 4 4 8 41 41 VAL 1.212 1.182 1.199 4 3 7 42 42 VAL .987 1.152 1.061 4 3 7 43 43 VAL .642 .781 .705 4 3 7 44 44 ASP .327 .670 .527 4 4 8 45 45 PHE .747 1.230 1.080 4 7 11 46 46 THR .891 1.428 1.152 4 3 7 47 47 ALA 1.204 1.146 1.193 4 1 5 48 48 SER 2.240 2.285 2.255 4 2 6 49 49 TRP 2.436 2.513 2.491 4 10 14 50 50 CYS 1.839 1.289 1.676 4 2 6 51 51 GLY 1.570 .000 1.570 4 0 4 52 52 PRO 1.043 1.224 1.124 4 3 7 53 53 CYS .927 2.121 1.440 4 2 6 54 54 ARG .659 2.938 2.377 4 7 11 55 55 PHE .452 .982 .829 4 7 11 56 56 ILE .207 .292 .253 4 4 8 57 57 ALA .405 .546 .437 4 1 5 58 58 PRO .574 .439 .520 4 3 7 59 59 PHE .575 1.278 1.077 4 7 11 60 60 PHE .514 1.033 .880 4 7 11 61 61 ALA .636 .627 .635 4 1 5 62 62 ASP .716 1.199 .988 4 4 8 63 63 LEU .542 .708 .631 4 4 8 64 64 ALA .423 .468 .432 4 1 5 65 65 LYS .423 1.377 1.064 4 5 9 66 66 LYS .498 1.700 1.310 4 5 9 67 67 LEU .689 1.091 .912 4 4 8 68 68 PRO 1.336 .661 1.099 4 3 7 69 69 ASN 2.165 3.570 2.952 4 4 8 70 70 VAL 1.479 1.496 1.487 4 3 7 71 71 LEU 1.133 1.259 1.197 4 4 8 72 72 PHE .864 1.237 1.116 4 7 11 73 73 LEU .523 1.026 .814 4 4 8 74 74 LYS .578 1.034 .862 4 5 9 75 75 VAL .547 .481 .520 4 3 7 76 76 ASP 1.123 1.604 1.385 4 4 8 77 77 THR 1.379 1.210 1.309 4 3 7 78 78 ASP 1.669 2.219 1.963 4 4 8 79 79 GLU 1.801 2.366 2.133 4 5 9 80 80 LEU 2.006 1.965 1.986 4 4 8 81 81 LYS 1.924 3.735 3.065 4 5 9 82 82 SER 1.972 2.901 2.323 4 2 6 83 83 VAL 1.424 1.518 1.465 4 3 7 84 84 ALA 1.169 1.138 1.163 4 1 5 85 85 SER 1.601 2.171 1.811 4 2 6 86 86 ASP 1.496 2.041 1.790 4 4 8 87 87 TRP .864 1.365 1.243 4 10 14 88 88 ALA 1.216 1.419 1.259 4 1 5 89 89 ILE .968 .546 .786 4 4 8 90 90 GLN 1.501 1.992 1.791 4 5 9 91 91 ALA 1.384 1.736 1.461 4 1 5 92 92 MET 1.123 1.803 1.502 4 4 8 93 93 PRO .930 1.285 1.096 4 3 7 94 94 THR .532 .481 .511 4 3 7 95 95 PHE .620 1.320 1.117 4 7 11 96 96 MET .678 1.689 1.287 4 4 8 97 97 PHE .939 1.216 1.123 4 7 11 98 98 LEU 1.000 1.351 1.189 4 4 8 99 99 LYS 1.075 1.066 1.070 4 5 9 100 100 GLU .969 1.513 1.300 4 5 9 101 101 GLY .889 .000 .889 4 0 4 102 102 LYS .890 2.096 1.671 4 5 9 103 103 ILE .958 1.081 1.021 4 4 8 104 104 LEU 1.151 1.182 1.167 4 4 8 105 105 ASP 1.064 1.224 1.147 4 4 8 106 106 LYS .956 2.653 2.078 4 5 9 107 107 VAL .724 .620 .681 4 3 7 108 108 VAL .696 .784 .735 4 3 7 109 109 GLY .781 .000 .781 4 0 4 110 110 ALA .588 .532 .577 4 1 5 111 111 LYS .592 1.021 .857 4 5 9 112 112 LYS .590 .818 .725 4 5 9 113 113 ASP .920 1.224 1.083 4 4 8 114 114 GLU 1.046 1.838 1.537 4 5 9 115 115 LEU .954 .676 .827 4 4 8 116 116 GLN 1.228 1.316 1.278 4 5 9 117 117 SER 1.500 1.794 1.604 4 2 6 118 118 THR 1.365 1.126 1.268 4 3 7 119 119 ILE 1.423 1.343 1.384 4 4 8 120 120 ALA 1.740 1.750 1.742 4 1 5 121 121 LYS 1.755 1.418 1.577 4 5 9 122 122 HIS 1.782 1.334 1.529 4 6 10 123 123 LEU 2.089 1.847 1.972 4 4 8 124 124 ALA 3.135 3.734 3.295 3 1 4 ENDMDL Model RMS deviations: 1.9914 2.8332 2.4432 495 482 977 ALL MODELS 1 1 MET 15.032 16.800 15.940 80 80 160 2 2 GLY 12.831 .000 12.831 80 0 80 3 3 HIS 10.845 11.343 11.146 80 120 200 4 4 HIS 9.265 10.544 10.052 80 120 200 5 5 HIS 7.652 8.731 8.316 80 120 200 6 6 HIS 6.335 8.017 7.390 80 120 200 7 7 HIS 5.620 6.868 6.398 80 120 200 8 8 HIS 5.070 6.241 5.801 80 120 200 9 9 LEU 4.705 6.192 5.499 80 80 160 10 10 GLU 4.374 6.001 5.339 80 100 180 11 11 MET 3.965 5.557 4.827 80 80 160 12 12 ALA 4.063 4.863 4.235 80 20 100 13 13 SER 3.431 4.117 3.674 80 40 120 14 14 GLU 3.605 4.643 4.213 80 100 180 15 15 GLU 3.082 4.060 3.658 80 100 180 16 16 GLY 2.851 .000 2.851 80 0 80 17 17 GLN 2.521 3.504 3.106 80 100 180 18 18 VAL 2.092 1.966 2.039 80 60 140 19 19 ILE 1.865 2.264 2.074 80 80 160 20 20 ALA 1.986 1.980 1.985 80 20 100 21 21 CYS 1.935 1.787 1.887 80 40 120 22 22 HIS 2.419 2.675 2.576 80 120 200 23 23 THR 2.350 2.853 2.578 80 60 140 24 24 VAL 2.304 2.570 2.422 80 60 140 25 25 GLU 2.544 3.231 2.945 80 100 180 26 26 THR 2.341 2.572 2.443 80 60 140 27 27 TRP 1.905 1.430 1.580 80 200 280 28 28 ASN 2.138 2.515 2.334 80 80 160 29 29 GLU 2.382 3.005 2.746 80 100 180 30 30 GLN 2.115 2.491 2.331 80 100 180 31 31 LEU 1.926 1.652 1.794 80 80 160 32 32 GLN 2.265 3.059 2.734 80 100 180 33 33 LYS 2.434 3.072 2.807 80 100 180 34 34 ALA 2.223 2.007 2.181 80 20 100 35 35 ASN 2.313 2.370 2.342 80 80 160 36 36 GLU 2.738 3.549 3.214 80 100 180 37 37 SER 2.850 2.980 2.894 80 40 120 38 38 LYS 2.673 3.347 3.066 80 100 180 39 39 THR 2.305 2.637 2.452 80 60 140 40 40 LEU 1.952 2.252 2.107 80 80 160 41 41 VAL 1.434 1.445 1.439 80 60 140 42 42 VAL 1.103 1.382 1.230 80 60 140 43 43 VAL .645 .780 .706 80 60 140 44 44 ASP .645 1.111 .909 80 80 160 45 45 PHE .870 1.255 1.130 80 140 220 46 46 THR 1.400 1.679 1.526 80 60 140 47 47 ALA 1.842 2.014 1.877 80 20 100 48 48 SER 2.231 2.512 2.329 80 40 120 49 49 TRP 2.377 2.600 2.538 80 200 280 50 50 CYS 2.044 1.958 2.016 80 40 120 51 51 GLY 1.834 .000 1.834 80 0 80 52 52 PRO 1.541 1.738 1.629 80 60 140 53 53 CYS 1.490 1.768 1.588 80 40 120 54 54 ARG 1.660 3.129 2.689 80 140 220 55 55 PHE 1.556 1.968 1.829 80 140 220 56 56 ILE 1.336 1.194 1.267 80 80 160 57 57 ALA 1.560 1.619 1.572 80 20 100 58 58 PRO 1.989 2.061 2.020 80 60 140 59 59 PHE 1.810 2.126 2.017 80 140 220 60 60 PHE 1.552 1.384 1.447 80 140 220 61 61 ALA 2.061 2.092 2.067 80 20 100 62 62 ASP 2.359 2.795 2.586 80 80 160 63 63 LEU 2.144 1.983 2.065 80 80 160 64 64 ALA 2.323 2.102 2.281 80 20 100 65 65 LYS 2.869 3.518 3.246 80 100 180 66 66 LYS 2.869 3.564 3.273 80 100 180 67 67 LEU 2.713 2.613 2.664 80 80 160 68 68 PRO 3.144 3.421 3.265 80 60 140 69 69 ASN 2.962 4.059 3.553 80 80 160 70 70 VAL 2.350 2.155 2.268 80 60 140 71 71 LEU 1.860 2.453 2.177 80 80 160 72 72 PHE 1.643 1.988 1.870 80 140 220 73 73 LEU 1.222 1.543 1.392 80 80 160 74 74 LYS 1.316 1.848 1.633 80 100 180 75 75 VAL 1.242 1.206 1.227 80 60 140 76 76 ASP 1.754 2.283 2.035 80 80 160 77 77 THR 2.062 1.870 1.982 80 60 140 78 78 ASP 2.659 3.197 2.940 80 80 160 79 79 GLU 2.647 3.088 2.901 80 100 180 80 80 LEU 2.260 2.307 2.283 80 80 160 81 81 LYS 2.518 3.982 3.410 80 100 180 82 82 SER 2.559 2.876 2.669 80 40 120 83 83 VAL 2.069 1.926 2.009 80 60 140 84 84 ALA 2.090 2.052 2.083 80 20 100 85 85 SER 2.562 3.009 2.719 80 40 120 86 86 ASP 2.388 2.557 2.474 80 80 160 87 87 TRP 2.021 1.656 1.768 80 200 280 88 88 ALA 2.321 2.629 2.386 80 20 100 89 89 ILE 2.176 1.671 1.940 80 80 160 90 90 GLN 2.420 3.670 3.176 80 100 180 91 91 ALA 2.011 2.278 2.067 80 20 100 92 92 MET 1.660 1.975 1.824 80 80 160 93 93 PRO 1.107 1.120 1.113 80 60 140 94 94 THR .753 1.126 .931 80 60 140 95 95 PHE .742 1.108 .991 80 140 220 96 96 MET .766 1.502 1.192 80 80 160 97 97 PHE 1.219 1.598 1.472 80 140 220 98 98 LEU 1.466 1.530 1.498 80 80 160 99 99 LYS 1.902 2.618 2.327 80 100 180 100 100 GLU 2.095 2.797 2.509 80 100 180 101 101 GLY 1.810 .000 1.810 80 0 80 102 102 LYS 1.747 2.799 2.389 80 100 180 103 103 ILE 1.729 1.688 1.709 80 80 160 104 104 LEU 1.912 2.185 2.053 80 80 160 105 105 ASP 1.567 2.297 1.966 80 80 160 106 106 LYS 1.480 2.108 1.855 80 100 180 107 107 VAL 1.205 1.375 1.281 80 60 140 108 108 VAL 1.451 1.790 1.605 80 60 140 109 109 GLY 1.316 .000 1.316 80 0 80 110 110 ALA 1.403 1.322 1.387 80 20 100 111 111 LYS 1.541 2.547 2.159 80 100 180 112 112 LYS 1.851 2.749 2.392 80 100 180 113 113 ASP 2.282 3.080 2.711 80 80 160 114 114 GLU 2.088 2.719 2.459 80 100 180 115 115 LEU 1.797 1.380 1.602 80 80 160 116 116 GLN 2.252 2.674 2.496 80 100 180 117 117 SER 2.456 2.762 2.562 80 40 120 118 118 THR 2.133 1.827 2.007 80 60 140 119 119 ILE 2.407 2.298 2.353 80 80 160 120 120 ALA 2.980 3.098 3.004 80 20 100 121 121 LYS 2.902 2.922 2.913 80 100 180 122 122 HIS 2.920 2.104 2.463 80 120 200 123 123 LEU 3.521 4.074 3.807 80 80 160 124 124 ALA 4.338 4.509 4.381 60 20 80 ENDMDL Overall RMS deviation: 3.2925 3.8451 3.5758 9900 9640 19540