MODEL 1 1 1 GLU 9.788 7.382 8.536 4 5 9 2 2 ALA 7.017 8.271 7.285 4 1 5 3 3 GLU 5.495 9.234 7.797 4 5 9 4 4 VAL 2.402 3.207 2.776 4 3 7 5 5 HIS 2.846 5.918 4.925 4 6 10 6 6 ASN 1.816 4.139 3.196 4 4 8 7 7 GLN 1.220 1.378 1.310 4 5 9 8 8 LEU .952 1.649 1.347 4 4 8 9 9 GLU .776 1.207 1.038 4 5 9 10 10 ILE .769 .813 .792 4 4 8 11 11 LYS .772 1.006 .909 4 5 9 12 12 PHE .819 1.027 .957 4 7 11 13 13 ARG .793 2.095 1.739 4 7 11 14 14 LEU .675 1.103 .915 4 4 8 15 15 THR .780 1.312 1.042 4 3 7 16 16 ASP 1.142 1.465 1.314 4 4 8 17 17 GLY .997 .000 .997 4 0 4 18 18 SER .942 1.304 1.076 4 2 6 19 19 ASP .968 1.182 1.080 4 4 8 20 20 ILE .934 .920 .927 4 4 8 21 21 GLY .870 .000 .870 4 0 4 22 22 PRO .840 .830 .836 4 3 7 23 23 LYS .844 2.101 1.664 4 5 9 24 24 ALA .951 .978 .957 4 1 5 25 25 PHE .928 .976 .959 4 7 11 26 26 PRO .741 .939 .832 4 3 7 27 27 ASP .441 1.724 1.258 4 4 8 28 28 ALA .571 .656 .589 4 1 5 29 29 THR .519 .878 .696 4 3 7 30 30 THR .566 .903 .730 4 3 7 31 31 VAL .563 .597 .578 4 3 7 32 32 SER .642 .642 .642 4 2 6 33 33 ALA .644 .741 .665 4 1 5 34 34 LEU .441 .414 .428 4 4 8 35 35 LYS .328 1.550 1.176 4 5 9 36 36 GLU .702 1.149 .976 4 5 9 37 37 THR .557 .462 .519 4 3 7 38 38 VAL .576 .635 .602 4 3 7 39 39 ILE .814 1.340 1.109 4 4 8 40 40 SER 1.124 1.025 1.092 4 2 6 41 41 GLU 1.077 1.353 1.238 4 5 9 42 42 TRP 1.054 1.099 1.087 4 10 14 43 43 PRO 1.425 1.371 1.402 4 3 7 44 44 ARG 1.780 2.368 2.173 4 7 11 45 45 GLU 2.042 3.335 2.834 4 5 9 46 46 LYS 1.975 2.615 2.352 4 5 9 47 47 GLU 2.812 1.873 2.337 4 5 9 48 48 ASN 3.147 5.406 4.423 4 4 8 49 49 GLY 1.828 .000 1.828 4 0 4 50 50 PRO 1.349 1.211 1.291 4 3 7 51 51 LYS 1.559 3.375 2.722 4 5 9 52 52 THR 1.823 2.278 2.031 4 3 7 53 53 VAL 2.037 2.356 2.179 4 3 7 54 54 LYS 1.319 2.018 1.742 4 5 9 55 55 GLU .896 2.669 2.077 4 5 9 56 56 VAL .855 1.248 1.042 4 3 7 57 57 LYS .716 2.116 1.648 4 5 9 58 58 LEU .677 1.636 1.252 4 4 8 59 59 ILE .719 1.004 .873 4 4 8 60 60 SER .695 1.012 .815 4 2 6 61 61 ALA .951 .896 .940 4 1 5 62 62 GLY .942 .000 .942 4 0 4 63 63 LYS .784 1.451 1.201 4 5 9 64 64 VAL .893 1.533 1.210 4 3 7 65 65 LEU 1.044 1.275 1.165 4 4 8 66 66 GLU .900 2.465 1.933 4 5 9 67 67 ASN .682 1.367 1.080 4 4 8 68 68 SER .573 1.092 .785 4 2 6 69 69 LYS .581 1.444 1.144 4 5 9 70 70 THR .792 .865 .824 4 3 7 71 71 VAL .885 .875 .881 4 3 7 72 72 LYS .937 1.522 1.295 4 5 9 73 73 ASP 1.261 1.707 1.501 4 4 8 74 74 TYR 1.316 1.743 1.613 4 8 12 75 75 ARG 1.264 3.314 2.751 4 7 11 76 76 SER 1.693 3.133 2.277 4 2 6 77 77 PRO 2.109 1.154 1.764 4 3 7 78 78 VAL 3.325 5.994 4.660 4 3 7 79 79 SER 1.703 2.429 1.975 4 2 6 80 80 ASN .998 3.595 2.638 4 4 8 81 81 LEU .979 3.215 2.376 4 4 8 82 82 ALA 1.445 3.288 1.957 4 1 5 83 83 GLY 1.405 .000 1.405 4 0 4 84 84 ALA 1.347 1.619 1.406 4 1 5 85 85 VAL 1.029 2.106 1.583 4 3 7 86 86 THR .719 .833 .770 4 3 7 87 87 THR .798 .692 .754 4 3 7 88 88 MET .784 2.179 1.637 4 4 8 89 89 HIS .642 1.274 1.067 4 6 10 90 90 VAL .728 .661 .701 4 3 7 91 91 ILE .985 1.283 1.144 4 4 8 92 92 ILE 1.063 1.675 1.402 4 4 8 93 93 GLN .720 1.419 1.161 4 5 9 94 94 ALA 1.090 .696 1.023 4 1 5 95 95 PRO 1.633 1.868 1.738 4 3 7 96 96 VAL 2.379 2.535 2.447 4 3 7 97 97 THR 2.828 3.519 3.143 4 3 7 98 98 GLU 4.111 6.780 5.749 4 5 9 99 99 LYS 6.462 5.231 5.810 4 5 9 100 100 GLU 9.357 11.395 10.538 4 5 9 101 101 LYS 8.698 11.228 10.352 3 5 8 ENDMDL Model RMS deviations: 2.3089 3.2670 2.8111 403 374 777 MODEL 2 1 1 GLU 5.607 6.648 6.207 4 5 9 2 2 ALA 4.596 6.427 5.016 4 1 5 3 3 GLU 4.912 8.890 7.391 4 5 9 4 4 VAL 1.992 2.897 2.421 4 3 7 5 5 HIS 2.191 5.733 4.652 4 6 10 6 6 ASN 1.382 3.799 2.859 4 4 8 7 7 GLN .837 1.673 1.366 4 5 9 8 8 LEU .981 1.325 1.166 4 4 8 9 9 GLU 1.148 1.742 1.507 4 5 9 10 10 ILE 1.038 .939 .990 4 4 8 11 11 LYS .933 1.043 .996 4 5 9 12 12 PHE .890 1.283 1.156 4 7 11 13 13 ARG .569 1.454 1.209 4 7 11 14 14 LEU .710 1.319 1.059 4 4 8 15 15 THR 1.162 1.742 1.440 4 3 7 16 16 ASP 1.018 1.639 1.364 4 4 8 17 17 GLY 1.043 .000 1.043 4 0 4 18 18 SER .700 .936 .787 4 2 6 19 19 ASP .937 1.293 1.129 4 4 8 20 20 ILE 1.143 1.374 1.264 4 4 8 21 21 GLY 1.432 .000 1.432 4 0 4 22 22 PRO 1.428 1.361 1.400 4 3 7 23 23 LYS 1.380 2.626 2.163 4 5 9 24 24 ALA 1.515 1.660 1.545 4 1 5 25 25 PHE 1.196 1.354 1.299 4 7 11 26 26 PRO 1.045 .934 .999 4 3 7 27 27 ASP 1.549 1.766 1.661 4 4 8 28 28 ALA 1.377 1.634 1.432 4 1 5 29 29 THR .833 1.587 1.215 4 3 7 30 30 THR .910 1.322 1.106 4 3 7 31 31 VAL 1.209 1.116 1.170 4 3 7 32 32 SER 1.452 1.916 1.621 4 2 6 33 33 ALA 1.355 1.281 1.341 4 1 5 34 34 LEU 1.473 1.346 1.411 4 4 8 35 35 LYS 1.776 1.884 1.837 4 5 9 36 36 GLU 1.427 1.847 1.673 4 5 9 37 37 THR 1.313 1.285 1.301 4 3 7 38 38 VAL 1.648 2.467 2.040 4 3 7 39 39 ILE 1.388 2.245 1.866 4 4 8 40 40 SER .931 .694 .859 4 2 6 41 41 GLU 1.206 1.568 1.418 4 5 9 42 42 TRP 1.385 1.689 1.608 4 10 14 43 43 PRO 1.979 2.066 2.017 4 3 7 44 44 ARG 2.799 6.740 5.636 4 7 11 45 45 GLU 3.118 4.349 3.851 4 5 9 46 46 LYS 2.678 2.744 2.715 4 5 9 47 47 GLU 2.444 4.089 3.456 4 5 9 48 48 ASN 2.753 6.800 5.188 4 4 8 49 49 GLY 1.131 .000 1.131 4 0 4 50 50 PRO 1.047 1.876 1.461 4 3 7 51 51 LYS .847 3.384 2.584 4 5 9 52 52 THR .449 .519 .480 4 3 7 53 53 VAL 1.098 1.710 1.394 4 3 7 54 54 LYS 1.190 1.004 1.091 4 5 9 55 55 GLU .859 1.694 1.386 4 5 9 56 56 VAL .455 1.228 .874 4 3 7 57 57 LYS .492 .914 .756 4 5 9 58 58 LEU .536 1.340 1.021 4 4 8 59 59 ILE .618 .486 .556 4 4 8 60 60 SER .713 1.510 1.048 4 2 6 61 61 ALA .584 .568 .581 4 1 5 62 62 GLY .592 .000 .592 4 0 4 63 63 LYS .586 1.126 .926 4 5 9 64 64 VAL .508 .871 .687 4 3 7 65 65 LEU 1.094 1.520 1.325 4 4 8 66 66 GLU 1.199 2.081 1.745 4 5 9 67 67 ASN 1.375 1.323 1.349 4 4 8 68 68 SER 1.244 1.640 1.388 4 2 6 69 69 LYS .920 1.531 1.296 4 5 9 70 70 THR .512 .765 .633 4 3 7 71 71 VAL .435 .936 .695 4 3 7 72 72 LYS .764 2.713 2.085 4 5 9 73 73 ASP 1.498 1.667 1.585 4 4 8 74 74 TYR 1.773 2.355 2.179 4 8 12 75 75 ARG 2.224 2.118 2.157 4 7 11 76 76 SER 2.813 4.072 3.287 4 2 6 77 77 PRO 3.538 4.307 3.886 4 3 7 78 78 VAL 2.876 1.942 2.518 4 3 7 79 79 SER 4.217 6.309 5.012 4 2 6 80 80 ASN 2.440 1.988 2.225 4 4 8 81 81 LEU 1.971 3.305 2.721 4 4 8 82 82 ALA 2.760 4.575 3.206 4 1 5 83 83 GLY 2.993 .000 2.993 4 0 4 84 84 ALA 2.463 2.977 2.574 4 1 5 85 85 VAL 1.787 2.081 1.919 4 3 7 86 86 THR .968 .914 .945 4 3 7 87 87 THR .746 .800 .770 4 3 7 88 88 MET .612 1.029 .847 4 4 8 89 89 HIS .652 1.225 1.035 4 6 10 90 90 VAL .872 1.009 .933 4 3 7 91 91 ILE .826 1.033 .935 4 4 8 92 92 ILE .685 .817 .754 4 4 8 93 93 GLN .627 1.939 1.505 4 5 9 94 94 ALA .579 .430 .553 4 1 5 95 95 PRO .531 .779 .649 4 3 7 96 96 VAL .622 2.025 1.407 4 3 7 97 97 THR 2.575 4.242 3.391 4 3 7 98 98 GLU 3.441 5.084 4.429 4 5 9 99 99 LYS 5.303 5.083 5.182 4 5 9 100 100 GLU 9.135 10.033 9.644 4 5 9 101 101 LYS 12.770 12.681 12.715 3 5 8 ENDMDL Model RMS deviations: 2.3369 3.3838 2.8886 403 374 777 MODEL 3 1 1 GLU 10.071 12.596 11.542 4 5 9 2 2 ALA 6.656 7.364 6.804 4 1 5 3 3 GLU 5.181 7.626 6.652 4 5 9 4 4 VAL 3.799 3.020 3.486 4 3 7 5 5 HIS 4.167 6.983 6.017 4 6 10 6 6 ASN 3.139 4.250 3.736 4 4 8 7 7 GLN 1.827 2.422 2.177 4 5 9 8 8 LEU 1.037 1.469 1.271 4 4 8 9 9 GLU .783 1.480 1.220 4 5 9 10 10 ILE .468 .504 .487 4 4 8 11 11 LYS .302 .524 .439 4 5 9 12 12 PHE .483 1.379 1.138 4 7 11 13 13 ARG .630 1.298 1.103 4 7 11 14 14 LEU .825 .925 .877 4 4 8 15 15 THR .911 1.589 1.248 4 3 7 16 16 ASP .925 2.216 1.698 4 4 8 17 17 GLY 1.262 .000 1.262 4 0 4 18 18 SER .819 1.426 1.060 4 2 6 19 19 ASP .599 .871 .748 4 4 8 20 20 ILE .460 .763 .630 4 4 8 21 21 GLY .687 .000 .687 4 0 4 22 22 PRO .754 .670 .719 4 3 7 23 23 LYS .839 1.495 1.247 4 5 9 24 24 ALA 1.031 1.287 1.087 4 1 5 25 25 PHE .990 .798 .872 4 7 11 26 26 PRO .719 1.095 .900 4 3 7 27 27 ASP 1.391 3.080 2.390 4 4 8 28 28 ALA 1.431 1.940 1.546 4 1 5 29 29 THR .796 1.733 1.284 4 3 7 30 30 THR .738 .677 .712 4 3 7 31 31 VAL .648 .653 .650 4 3 7 32 32 SER .790 .772 .784 4 2 6 33 33 ALA .904 1.008 .926 4 1 5 34 34 LEU .743 .542 .650 4 4 8 35 35 LYS .788 .950 .882 4 5 9 36 36 GLU .999 1.363 1.215 4 5 9 37 37 THR 1.043 1.224 1.124 4 3 7 38 38 VAL .885 1.497 1.186 4 3 7 39 39 ILE .871 1.021 .949 4 4 8 40 40 SER .915 1.262 1.043 4 2 6 41 41 GLU .893 1.563 1.308 4 5 9 42 42 TRP 1.088 1.053 1.063 4 10 14 43 43 PRO 1.435 1.148 1.320 4 3 7 44 44 ARG 1.971 3.766 3.231 4 7 11 45 45 GLU 1.892 2.161 2.046 4 5 9 46 46 LYS 1.939 2.118 2.040 4 5 9 47 47 GLU 2.341 3.235 2.872 4 5 9 48 48 ASN 3.145 5.105 4.240 4 4 8 49 49 GLY 1.247 .000 1.247 4 0 4 50 50 PRO .991 1.843 1.420 4 3 7 51 51 LYS 1.198 2.579 2.082 4 5 9 52 52 THR 1.100 1.290 1.185 4 3 7 53 53 VAL 1.065 1.348 1.194 4 3 7 54 54 LYS 1.117 2.416 1.948 4 5 9 55 55 GLU .693 1.574 1.261 4 5 9 56 56 VAL .324 1.282 .874 4 3 7 57 57 LYS .236 .916 .700 4 5 9 58 58 LEU .417 .948 .733 4 4 8 59 59 ILE .693 .793 .745 4 4 8 60 60 SER 1.223 1.282 1.243 4 2 6 61 61 ALA 1.517 1.809 1.580 4 1 5 62 62 GLY 1.327 .000 1.327 4 0 4 63 63 LYS 1.344 4.049 3.148 4 5 9 64 64 VAL 1.182 1.285 1.227 4 3 7 65 65 LEU .908 1.149 1.036 4 4 8 66 66 GLU .842 1.828 1.473 4 5 9 67 67 ASN .785 1.236 1.035 4 4 8 68 68 SER .859 1.012 .913 4 2 6 69 69 LYS .727 1.622 1.303 4 5 9 70 70 THR .720 .908 .806 4 3 7 71 71 VAL .809 1.124 .957 4 3 7 72 72 LYS .763 2.313 1.797 4 5 9 73 73 ASP .916 1.905 1.495 4 4 8 74 74 TYR 1.543 2.254 2.044 4 8 12 75 75 ARG 1.230 2.769 2.330 4 7 11 76 76 SER 2.205 3.274 2.611 4 2 6 77 77 PRO 1.791 .992 1.502 4 3 7 78 78 VAL 3.565 5.586 4.542 4 3 7 79 79 SER 2.628 4.280 3.273 4 2 6 80 80 ASN 1.253 3.469 2.608 4 4 8 81 81 LEU 1.263 3.750 2.798 4 4 8 82 82 ALA 2.213 3.431 2.504 4 1 5 83 83 GLY 1.883 .000 1.883 4 0 4 84 84 ALA 1.492 1.361 1.466 4 1 5 85 85 VAL .667 .690 .677 4 3 7 86 86 THR .555 .670 .607 4 3 7 87 87 THR .584 .700 .636 4 3 7 88 88 MET .520 1.146 .890 4 4 8 89 89 HIS .475 2.485 1.949 4 6 10 90 90 VAL .440 .431 .436 4 3 7 91 91 ILE .488 .876 .709 4 4 8 92 92 ILE .839 .878 .858 4 4 8 93 93 GLN .855 3.165 2.427 4 5 9 94 94 ALA .811 .528 .763 4 1 5 95 95 PRO 1.283 1.103 1.209 4 3 7 96 96 VAL 2.945 4.127 3.501 4 3 7 97 97 THR 3.197 4.622 3.872 4 3 7 98 98 GLU 3.891 3.868 3.878 4 5 9 99 99 LYS 5.197 8.288 7.083 4 5 9 100 100 GLU 5.271 3.571 4.408 4 5 9 101 101 LYS 5.313 9.479 8.169 3 5 8 ENDMDL Model RMS deviations: 2.1316 3.2304 2.7166 403 374 777 MODEL 4 1 1 GLU 4.532 6.393 5.642 4 5 9 2 2 ALA 5.187 6.761 5.538 4 1 5 3 3 GLU 4.143 6.391 5.506 4 5 9 4 4 VAL 2.975 1.704 2.510 4 3 7 5 5 HIS 3.102 6.010 5.052 4 6 10 6 6 ASN 1.411 1.978 1.718 4 4 8 7 7 GLN .917 1.829 1.494 4 5 9 8 8 LEU .596 .571 .583 4 4 8 9 9 GLU .654 1.196 .992 4 5 9 10 10 ILE .623 .888 .767 4 4 8 11 11 LYS .480 1.063 .855 4 5 9 12 12 PHE .392 1.286 1.052 4 7 11 13 13 ARG .482 1.075 .906 4 7 11 14 14 LEU .567 .787 .686 4 4 8 15 15 THR .708 1.419 1.072 4 3 7 16 16 ASP .825 1.629 1.291 4 4 8 17 17 GLY 1.436 .000 1.436 4 0 4 18 18 SER .943 1.168 1.024 4 2 6 19 19 ASP .543 1.056 .840 4 4 8 20 20 ILE .372 .403 .388 4 4 8 21 21 GLY .392 .000 .392 4 0 4 22 22 PRO .368 .495 .427 4 3 7 23 23 LYS .450 1.798 1.373 4 5 9 24 24 ALA .420 .656 .476 4 1 5 25 25 PHE .667 .836 .779 4 7 11 26 26 PRO .955 1.029 .987 4 3 7 27 27 ASP 1.120 2.382 1.861 4 4 8 28 28 ALA 1.054 1.047 1.053 4 1 5 29 29 THR 1.080 1.054 1.069 4 3 7 30 30 THR 1.131 1.051 1.097 4 3 7 31 31 VAL 1.120 1.181 1.147 4 3 7 32 32 SER 1.080 1.028 1.063 4 2 6 33 33 ALA 1.038 .990 1.029 4 1 5 34 34 LEU .982 1.009 .995 4 4 8 35 35 LYS .955 .953 .954 4 5 9 36 36 GLU 1.047 1.110 1.083 4 5 9 37 37 THR 1.023 1.113 1.063 4 3 7 38 38 VAL .834 .784 .813 4 3 7 39 39 ILE 1.087 1.330 1.215 4 4 8 40 40 SER 1.234 1.445 1.308 4 2 6 41 41 GLU .925 1.097 1.024 4 5 9 42 42 TRP 1.030 .974 .990 4 10 14 43 43 PRO 1.252 1.333 1.287 4 3 7 44 44 ARG 1.586 3.160 2.696 4 7 11 45 45 GLU 1.874 4.031 3.254 4 5 9 46 46 LYS 1.665 1.141 1.398 4 5 9 47 47 GLU 1.659 2.432 2.124 4 5 9 48 48 ASN 1.844 4.266 3.286 4 4 8 49 49 GLY 1.156 .000 1.156 4 0 4 50 50 PRO 1.110 .967 1.051 4 3 7 51 51 LYS 1.399 2.449 2.050 4 5 9 52 52 THR 1.046 1.399 1.210 4 3 7 53 53 VAL .822 .822 .822 4 3 7 54 54 LYS .957 2.075 1.673 4 5 9 55 55 GLU .512 2.231 1.698 4 5 9 56 56 VAL .652 1.251 .956 4 3 7 57 57 LYS .715 1.705 1.357 4 5 9 58 58 LEU .539 1.593 1.189 4 4 8 59 59 ILE .590 1.089 .876 4 4 8 60 60 SER 1.068 1.521 1.238 4 2 6 61 61 ALA 1.718 2.025 1.783 4 1 5 62 62 GLY 1.946 .000 1.946 4 0 4 63 63 LYS 1.476 2.612 2.181 4 5 9 64 64 VAL .893 1.263 1.067 4 3 7 65 65 LEU .542 1.260 .970 4 4 8 66 66 GLU .889 2.247 1.777 4 5 9 67 67 ASN 1.202 1.415 1.313 4 4 8 68 68 SER 1.236 1.239 1.237 4 2 6 69 69 LYS 1.155 1.408 1.302 4 5 9 70 70 THR 1.236 1.411 1.314 4 3 7 71 71 VAL 1.323 1.220 1.280 4 3 7 72 72 LYS 1.475 2.070 1.829 4 5 9 73 73 ASP 1.457 3.397 2.614 4 4 8 74 74 TYR .797 2.864 2.383 4 8 12 75 75 ARG 1.184 2.709 2.276 4 7 11 76 76 SER 2.331 1.648 2.128 4 2 6 77 77 PRO 3.858 4.008 3.923 4 3 7 78 78 VAL 5.656 5.972 5.793 4 3 7 79 79 SER 5.330 8.039 6.363 4 2 6 80 80 ASN 4.733 6.053 5.433 4 4 8 81 81 LEU 3.623 6.180 5.066 4 4 8 82 82 ALA 2.893 3.765 3.087 4 1 5 83 83 GLY 1.338 .000 1.338 4 0 4 84 84 ALA .891 1.985 1.193 4 1 5 85 85 VAL .979 .823 .915 4 3 7 86 86 THR .833 1.019 .917 4 3 7 87 87 THR .746 .811 .775 4 3 7 88 88 MET .521 1.088 .853 4 4 8 89 89 HIS .567 1.154 .963 4 6 10 90 90 VAL .795 .681 .749 4 3 7 91 91 ILE .864 1.207 1.049 4 4 8 92 92 ILE .911 1.023 .969 4 4 8 93 93 GLN .619 1.665 1.308 4 5 9 94 94 ALA .609 .258 .557 4 1 5 95 95 PRO 1.674 1.599 1.642 4 3 7 96 96 VAL 3.913 4.323 4.094 4 3 7 97 97 THR 3.848 6.222 5.006 4 3 7 98 98 GLU 2.165 3.446 2.946 4 5 9 99 99 LYS 1.919 1.926 1.922 4 5 9 100 100 GLU 2.640 6.459 5.126 4 5 9 101 101 LYS 3.119 3.868 3.606 3 5 8 ENDMDL Model RMS deviations: 1.8697 2.7173 2.3168 403 374 777 MODEL 5 1 1 GLU 7.853 11.869 10.280 4 5 9 2 2 ALA 5.861 3.359 5.454 4 1 5 3 3 GLU 5.141 8.126 6.959 4 5 9 4 4 VAL 2.986 1.644 2.501 4 3 7 5 5 HIS 2.478 7.225 5.811 4 6 10 6 6 ASN 1.245 3.820 2.841 4 4 8 7 7 GLN .291 2.072 1.557 4 5 9 8 8 LEU .231 .579 .441 4 4 8 9 9 GLU .340 .862 .681 4 5 9 10 10 ILE .344 .287 .317 4 4 8 11 11 LYS .431 .800 .662 4 5 9 12 12 PHE .446 .723 .637 4 7 11 13 13 ARG .542 1.304 1.091 4 7 11 14 14 LEU .971 1.839 1.471 4 4 8 15 15 THR 1.570 2.060 1.797 4 3 7 16 16 ASP 1.943 2.449 2.210 4 4 8 17 17 GLY 1.624 .000 1.624 4 0 4 18 18 SER 1.122 1.827 1.397 4 2 6 19 19 ASP .943 1.137 1.045 4 4 8 20 20 ILE .701 .721 .711 4 4 8 21 21 GLY .773 .000 .773 4 0 4 22 22 PRO .625 .662 .641 4 3 7 23 23 LYS .471 2.887 2.174 4 5 9 24 24 ALA .412 .568 .447 4 1 5 25 25 PHE .309 .595 .510 4 7 11 26 26 PRO .597 .714 .650 4 3 7 27 27 ASP .910 1.273 1.106 4 4 8 28 28 ALA 1.212 1.354 1.242 4 1 5 29 29 THR .859 .949 .899 4 3 7 30 30 THR .636 .572 .609 4 3 7 31 31 VAL .486 .479 .483 4 3 7 32 32 SER .468 1.011 .698 4 2 6 33 33 ALA .490 .619 .518 4 1 5 34 34 LEU .378 .377 .377 4 4 8 35 35 LYS .307 .779 .616 4 5 9 36 36 GLU .408 .855 .693 4 5 9 37 37 THR .521 .532 .526 4 3 7 38 38 VAL .755 1.445 1.105 4 3 7 39 39 ILE 1.029 1.012 1.020 4 4 8 40 40 SER 1.058 1.014 1.044 4 2 6 41 41 GLU .983 1.232 1.128 4 5 9 42 42 TRP .846 1.201 1.111 4 10 14 43 43 PRO .855 1.012 .926 4 3 7 44 44 ARG 1.531 4.052 3.362 4 7 11 45 45 GLU 2.033 3.359 2.847 4 5 9 46 46 LYS 2.551 3.336 3.012 4 5 9 47 47 GLU 2.320 5.737 4.547 4 5 9 48 48 ASN 1.773 3.702 2.902 4 4 8 49 49 GLY .833 .000 .833 4 0 4 50 50 PRO 1.029 .971 1.005 4 3 7 51 51 LYS 1.064 3.351 2.596 4 5 9 52 52 THR .765 1.264 1.009 4 3 7 53 53 VAL .740 .846 .787 4 3 7 54 54 LYS .777 2.705 2.081 4 5 9 55 55 GLU .775 2.003 1.580 4 5 9 56 56 VAL .487 .952 .724 4 3 7 57 57 LYS .361 2.019 1.524 4 5 9 58 58 LEU .446 1.622 1.190 4 4 8 59 59 ILE .454 .596 .530 4 4 8 60 60 SER .522 1.534 .983 4 2 6 61 61 ALA 1.259 1.726 1.365 4 1 5 62 62 GLY .791 .000 .791 4 0 4 63 63 LYS .271 1.787 1.344 4 5 9 64 64 VAL .474 .697 .580 4 3 7 65 65 LEU .465 1.667 1.224 4 4 8 66 66 GLU .649 2.322 1.784 4 5 9 67 67 ASN .867 2.007 1.546 4 4 8 68 68 SER 1.133 1.396 1.227 4 2 6 69 69 LYS .962 1.127 1.057 4 5 9 70 70 THR 1.036 1.497 1.255 4 3 7 71 71 VAL .940 .790 .879 4 3 7 72 72 LYS 1.191 2.154 1.791 4 5 9 73 73 ASP 1.331 3.037 2.345 4 4 8 74 74 TYR 1.069 2.595 2.207 4 8 12 75 75 ARG .714 3.373 2.725 4 7 11 76 76 SER 1.585 2.610 1.987 4 2 6 77 77 PRO 2.215 1.805 2.050 4 3 7 78 78 VAL 3.309 4.524 3.876 4 3 7 79 79 SER 4.620 4.664 4.635 4 2 6 80 80 ASN 5.761 8.056 7.003 4 4 8 81 81 LEU 4.373 7.859 6.359 4 4 8 82 82 ALA 2.669 3.033 2.746 4 1 5 83 83 GLY 1.000 .000 1.000 4 0 4 84 84 ALA 1.414 2.310 1.633 4 1 5 85 85 VAL 1.001 1.097 1.044 4 3 7 86 86 THR .440 .354 .406 4 3 7 87 87 THR .416 .411 .414 4 3 7 88 88 MET .477 1.808 1.322 4 4 8 89 89 HIS .711 2.207 1.767 4 6 10 90 90 VAL .768 .795 .780 4 3 7 91 91 ILE .702 1.031 .882 4 4 8 92 92 ILE .928 1.422 1.201 4 4 8 93 93 GLN 1.042 1.492 1.311 4 5 9 94 94 ALA .768 1.042 .830 4 1 5 95 95 PRO 1.181 2.159 1.671 4 3 7 96 96 VAL 2.024 3.061 2.521 4 3 7 97 97 THR 2.791 4.243 3.488 4 3 7 98 98 GLU 3.706 6.924 5.721 4 5 9 99 99 LYS 3.881 7.258 5.996 4 5 9 100 100 GLU 1.914 2.347 2.165 4 5 9 101 101 LYS 2.830 4.593 4.023 3 5 8 ENDMDL Model RMS deviations: 1.9025 3.2678 2.6490 403 374 777 MODEL 6 1 1 GLU 8.282 9.942 9.241 4 5 9 2 2 ALA 6.451 6.961 6.556 4 1 5 3 3 GLU 6.525 10.423 8.904 4 5 9 4 4 VAL 3.475 1.372 2.776 4 3 7 5 5 HIS 2.515 7.343 5.906 4 6 10 6 6 ASN 1.498 3.505 2.695 4 4 8 7 7 GLN 1.032 2.209 1.785 4 5 9 8 8 LEU .901 1.048 .977 4 4 8 9 9 GLU .853 1.223 1.075 4 5 9 10 10 ILE .502 .308 .417 4 4 8 11 11 LYS .613 1.330 1.072 4 5 9 12 12 PHE .640 1.004 .889 4 7 11 13 13 ARG .776 2.731 2.228 4 7 11 14 14 LEU .736 1.347 1.086 4 4 8 15 15 THR 1.391 1.596 1.482 4 3 7 16 16 ASP 2.053 1.756 1.910 4 4 8 17 17 GLY 1.893 .000 1.893 4 0 4 18 18 SER 1.355 1.326 1.345 4 2 6 19 19 ASP 1.113 1.790 1.491 4 4 8 20 20 ILE .997 .558 .808 4 4 8 21 21 GLY 1.263 .000 1.263 4 0 4 22 22 PRO 1.318 1.546 1.420 4 3 7 23 23 LYS 1.069 2.652 2.102 4 5 9 24 24 ALA 1.236 1.408 1.272 4 1 5 25 25 PHE 1.094 .958 1.009 4 7 11 26 26 PRO 1.146 .943 1.064 4 3 7 27 27 ASP 1.381 2.649 2.112 4 4 8 28 28 ALA 1.261 1.286 1.266 4 1 5 29 29 THR 1.042 1.298 1.159 4 3 7 30 30 THR .787 1.153 .961 4 3 7 31 31 VAL .645 .646 .645 4 3 7 32 32 SER .745 .954 .820 4 2 6 33 33 ALA 1.056 1.316 1.113 4 1 5 34 34 LEU 1.241 1.420 1.334 4 4 8 35 35 LYS .930 .589 .760 4 5 9 36 36 GLU .666 .802 .745 4 5 9 37 37 THR .947 1.131 1.030 4 3 7 38 38 VAL .935 1.684 1.309 4 3 7 39 39 ILE 1.092 1.155 1.124 4 4 8 40 40 SER 1.114 1.192 1.141 4 2 6 41 41 GLU .872 2.668 2.072 4 5 9 42 42 TRP 1.252 1.110 1.152 4 10 14 43 43 PRO 1.639 1.795 1.708 4 3 7 44 44 ARG 2.326 5.345 4.488 4 7 11 45 45 GLU 1.460 3.475 2.767 4 5 9 46 46 LYS 1.041 2.298 1.848 4 5 9 47 47 GLU 1.750 5.326 4.137 4 5 9 48 48 ASN 1.580 2.039 1.824 4 4 8 49 49 GLY .824 .000 .824 4 0 4 50 50 PRO 1.974 2.450 2.191 4 3 7 51 51 LYS 2.021 3.580 2.989 4 5 9 52 52 THR 1.583 2.064 1.805 4 3 7 53 53 VAL 1.121 1.457 1.276 4 3 7 54 54 LYS .992 3.207 2.481 4 5 9 55 55 GLU 1.030 1.725 1.458 4 5 9 56 56 VAL .610 .979 .789 4 3 7 57 57 LYS .722 1.943 1.526 4 5 9 58 58 LEU .721 .906 .819 4 4 8 59 59 ILE .739 .948 .850 4 4 8 60 60 SER .882 1.129 .972 4 2 6 61 61 ALA 1.282 1.277 1.281 4 1 5 62 62 GLY 1.520 .000 1.520 4 0 4 63 63 LYS 1.146 3.358 2.617 4 5 9 64 64 VAL .855 1.560 1.209 4 3 7 65 65 LEU .589 1.060 .857 4 4 8 66 66 GLU .541 1.438 1.131 4 5 9 67 67 ASN .675 1.028 .870 4 4 8 68 68 SER .466 .682 .548 4 2 6 69 69 LYS .516 1.088 .881 4 5 9 70 70 THR .427 .922 .684 4 3 7 71 71 VAL .548 1.037 .795 4 3 7 72 72 LYS .282 2.681 2.007 4 5 9 73 73 ASP .690 2.111 1.570 4 4 8 74 74 TYR 1.138 1.811 1.618 4 8 12 75 75 ARG 1.526 2.313 2.062 4 7 11 76 76 SER 1.829 2.934 2.258 4 2 6 77 77 PRO 1.626 1.631 1.628 4 3 7 78 78 VAL 1.533 3.775 2.730 4 3 7 79 79 SER 2.120 2.750 2.349 4 2 6 80 80 ASN 2.791 4.834 3.947 4 4 8 81 81 LEU 2.681 2.588 2.635 4 4 8 82 82 ALA 3.021 4.606 3.398 4 1 5 83 83 GLY 1.981 .000 1.981 4 0 4 84 84 ALA .707 1.309 .862 4 1 5 85 85 VAL .797 1.364 1.077 4 3 7 86 86 THR .693 .625 .665 4 3 7 87 87 THR .678 .855 .759 4 3 7 88 88 MET .634 .896 .776 4 4 8 89 89 HIS .833 1.848 1.525 4 6 10 90 90 VAL .915 .953 .931 4 3 7 91 91 ILE 1.129 1.048 1.089 4 4 8 92 92 ILE 1.339 1.435 1.388 4 4 8 93 93 GLN 1.223 1.767 1.549 4 5 9 94 94 ALA 1.562 3.160 1.987 4 1 5 95 95 PRO .794 2.186 1.552 4 3 7 96 96 VAL 1.910 3.440 2.675 4 3 7 97 97 THR 1.473 2.100 1.769 4 3 7 98 98 GLU 3.189 6.176 5.071 4 5 9 99 99 LYS 3.123 5.819 4.811 4 5 9 100 100 GLU 2.732 5.299 4.349 4 5 9 101 101 LYS 2.015 4.787 3.981 3 5 8 ENDMDL Model RMS deviations: 1.8699 3.1190 2.5487 403 374 777 MODEL 7 1 1 GLU 2.628 5.207 4.258 4 5 9 2 2 ALA 2.944 4.125 3.215 4 1 5 3 3 GLU 2.192 3.293 2.857 4 5 9 4 4 VAL 2.523 3.600 3.032 4 3 7 5 5 HIS 1.624 3.716 3.056 4 6 10 6 6 ASN 1.543 2.367 1.998 4 4 8 7 7 GLN 1.133 1.283 1.218 4 5 9 8 8 LEU .954 2.504 1.895 4 4 8 9 9 GLU .358 1.334 1.023 4 5 9 10 10 ILE .311 .431 .376 4 4 8 11 11 LYS .493 .708 .622 4 5 9 12 12 PHE .874 1.052 .991 4 7 11 13 13 ARG .991 1.349 1.231 4 7 11 14 14 LEU 1.180 1.636 1.426 4 4 8 15 15 THR 1.128 1.311 1.210 4 3 7 16 16 ASP 1.188 2.083 1.696 4 4 8 17 17 GLY 1.162 .000 1.162 4 0 4 18 18 SER 1.149 1.250 1.183 4 2 6 19 19 ASP 1.104 1.633 1.394 4 4 8 20 20 ILE 1.077 1.080 1.079 4 4 8 21 21 GLY 1.139 .000 1.139 4 0 4 22 22 PRO .668 .686 .676 4 3 7 23 23 LYS .468 2.239 1.697 4 5 9 24 24 ALA .643 .464 .612 4 1 5 25 25 PHE 1.076 1.006 1.032 4 7 11 26 26 PRO 1.418 1.663 1.528 4 3 7 27 27 ASP 1.409 2.597 2.089 4 4 8 28 28 ALA 1.370 1.561 1.410 4 1 5 29 29 THR 1.176 1.428 1.290 4 3 7 30 30 THR .897 1.188 1.032 4 3 7 31 31 VAL .790 .779 .785 4 3 7 32 32 SER 1.082 1.266 1.147 4 2 6 33 33 ALA 1.046 1.170 1.072 4 1 5 34 34 LEU .828 .725 .778 4 4 8 35 35 LYS 1.121 .992 1.051 4 5 9 36 36 GLU 1.219 1.818 1.580 4 5 9 37 37 THR .983 .843 .925 4 3 7 38 38 VAL 1.175 1.242 1.204 4 3 7 39 39 ILE 1.422 1.848 1.649 4 4 8 40 40 SER 1.195 1.334 1.243 4 2 6 41 41 GLU 1.033 1.011 1.021 4 5 9 42 42 TRP 1.324 1.298 1.306 4 10 14 43 43 PRO 1.486 1.409 1.454 4 3 7 44 44 ARG 1.401 4.184 3.443 4 7 11 45 45 GLU 1.028 2.135 1.733 4 5 9 46 46 LYS 1.084 5.712 4.318 4 5 9 47 47 GLU 1.118 4.371 3.343 4 5 9 48 48 ASN .749 1.710 1.320 4 4 8 49 49 GLY .892 .000 .892 4 0 4 50 50 PRO 1.300 1.494 1.387 4 3 7 51 51 LYS 1.457 3.422 2.730 4 5 9 52 52 THR 1.524 1.770 1.634 4 3 7 53 53 VAL 1.336 1.546 1.430 4 3 7 54 54 LYS 1.458 4.461 3.464 4 5 9 55 55 GLU 1.652 2.442 2.128 4 5 9 56 56 VAL 1.112 1.186 1.145 4 3 7 57 57 LYS 1.035 2.438 1.943 4 5 9 58 58 LEU 1.011 1.189 1.104 4 4 8 59 59 ILE 1.057 .880 .973 4 4 8 60 60 SER 1.143 1.179 1.155 4 2 6 61 61 ALA .991 1.045 1.002 4 1 5 62 62 GLY .800 .000 .800 4 0 4 63 63 LYS .888 1.847 1.498 4 5 9 64 64 VAL .926 1.612 1.266 4 3 7 65 65 LEU 1.136 1.455 1.305 4 4 8 66 66 GLU .948 2.182 1.745 4 5 9 67 67 ASN 1.047 2.284 1.777 4 4 8 68 68 SER .974 1.437 1.149 4 2 6 69 69 LYS .618 .936 .810 4 5 9 70 70 THR .814 1.352 1.078 4 3 7 71 71 VAL .896 .801 .856 4 3 7 72 72 LYS 1.336 1.602 1.490 4 5 9 73 73 ASP 1.326 2.433 1.959 4 4 8 74 74 TYR 1.261 1.910 1.721 4 8 12 75 75 ARG 1.063 1.978 1.703 4 7 11 76 76 SER 2.369 1.733 2.178 4 2 6 77 77 PRO 3.186 3.449 3.301 4 3 7 78 78 VAL 4.354 6.299 5.276 4 3 7 79 79 SER 2.067 3.731 2.737 4 2 6 80 80 ASN 1.953 4.422 3.418 4 4 8 81 81 LEU 1.422 4.144 3.098 4 4 8 82 82 ALA 1.209 2.848 1.671 4 1 5 83 83 GLY 1.883 .000 1.883 4 0 4 84 84 ALA 1.195 1.342 1.226 4 1 5 85 85 VAL .729 .667 .703 4 3 7 86 86 THR .393 .628 .507 4 3 7 87 87 THR .645 .975 .803 4 3 7 88 88 MET .708 1.145 .952 4 4 8 89 89 HIS .854 1.441 1.240 4 6 10 90 90 VAL .872 .968 .914 4 3 7 91 91 ILE .804 .917 .863 4 4 8 92 92 ILE .674 .686 .680 4 4 8 93 93 GLN .890 .908 .900 4 5 9 94 94 ALA 1.630 1.714 1.647 4 1 5 95 95 PRO 2.664 2.054 2.421 4 3 7 96 96 VAL 2.511 4.811 3.677 4 3 7 97 97 THR 2.906 3.467 3.158 4 3 7 98 98 GLU 4.344 6.071 5.372 4 5 9 99 99 LYS 5.518 6.831 6.281 4 5 9 100 100 GLU 8.337 7.649 7.962 4 5 9 101 101 LYS 11.486 14.971 13.768 3 5 8 ENDMDL Model RMS deviations: 2.0259 3.1980 2.6555 403 374 777 MODEL 8 1 1 GLU 8.503 8.638 8.579 4 5 9 2 2 ALA 7.120 8.117 7.330 4 1 5 3 3 GLU 5.979 4.069 5.009 4 5 9 4 4 VAL 6.765 8.162 7.396 4 3 7 5 5 HIS 4.853 8.326 7.142 4 6 10 6 6 ASN 1.690 2.749 2.281 4 4 8 7 7 GLN .902 1.537 1.294 4 5 9 8 8 LEU 1.015 2.029 1.604 4 4 8 9 9 GLU 1.156 1.636 1.442 4 5 9 10 10 ILE 1.100 .886 .999 4 4 8 11 11 LYS .977 1.921 1.573 4 5 9 12 12 PHE .875 1.491 1.301 4 7 11 13 13 ARG .754 1.540 1.310 4 7 11 14 14 LEU .837 1.369 1.135 4 4 8 15 15 THR .749 1.105 .919 4 3 7 16 16 ASP .896 1.226 1.074 4 4 8 17 17 GLY 1.213 .000 1.213 4 0 4 18 18 SER .998 1.304 1.110 4 2 6 19 19 ASP 1.270 1.695 1.498 4 4 8 20 20 ILE 1.198 1.224 1.211 4 4 8 21 21 GLY 1.303 .000 1.303 4 0 4 22 22 PRO 1.354 1.340 1.348 4 3 7 23 23 LYS 1.383 2.064 1.794 4 5 9 24 24 ALA 1.362 1.304 1.350 4 1 5 25 25 PHE 1.034 1.714 1.503 4 7 11 26 26 PRO .807 1.002 .896 4 3 7 27 27 ASP .514 1.461 1.095 4 4 8 28 28 ALA .808 .916 .831 4 1 5 29 29 THR .956 1.031 .989 4 3 7 30 30 THR 1.109 1.296 1.193 4 3 7 31 31 VAL 1.158 1.058 1.116 4 3 7 32 32 SER 1.359 1.992 1.598 4 2 6 33 33 ALA 1.292 1.278 1.289 4 1 5 34 34 LEU 1.093 .917 1.009 4 4 8 35 35 LYS 1.262 .878 1.066 4 5 9 36 36 GLU 1.566 1.734 1.661 4 5 9 37 37 THR 1.405 1.434 1.418 4 3 7 38 38 VAL 1.198 1.185 1.192 4 3 7 39 39 ILE 1.442 1.736 1.595 4 4 8 40 40 SER 1.587 1.601 1.592 4 2 6 41 41 GLU 1.333 1.418 1.381 4 5 9 42 42 TRP 1.041 1.143 1.114 4 10 14 43 43 PRO .406 .597 .497 4 3 7 44 44 ARG 1.265 3.013 2.522 4 7 11 45 45 GLU 1.223 3.237 2.547 4 5 9 46 46 LYS .871 1.424 1.210 4 5 9 47 47 GLU .880 2.889 2.232 4 5 9 48 48 ASN 1.235 3.228 2.444 4 4 8 49 49 GLY .784 .000 .784 4 0 4 50 50 PRO .998 1.136 1.059 4 3 7 51 51 LYS 1.417 1.633 1.541 4 5 9 52 52 THR 1.359 1.963 1.645 4 3 7 53 53 VAL 1.120 2.113 1.622 4 3 7 54 54 LYS 1.139 2.889 2.283 4 5 9 55 55 GLU .957 2.174 1.741 4 5 9 56 56 VAL 1.065 1.538 1.289 4 3 7 57 57 LYS .763 2.074 1.628 4 5 9 58 58 LEU .533 1.141 .891 4 4 8 59 59 ILE .422 .764 .617 4 4 8 60 60 SER .339 1.039 .661 4 2 6 61 61 ALA .211 .197 .208 4 1 5 62 62 GLY .479 .000 .479 4 0 4 63 63 LYS .489 2.084 1.587 4 5 9 64 64 VAL .599 1.290 .958 4 3 7 65 65 LEU .877 .996 .938 4 4 8 66 66 GLU 1.338 2.626 2.151 4 5 9 67 67 ASN 1.470 1.571 1.521 4 4 8 68 68 SER 1.381 1.962 1.598 4 2 6 69 69 LYS 1.336 1.525 1.444 4 5 9 70 70 THR 1.100 .959 1.042 4 3 7 71 71 VAL .792 .766 .781 4 3 7 72 72 LYS .770 1.079 .954 4 5 9 73 73 ASP 1.017 1.615 1.349 4 4 8 74 74 TYR .775 1.472 1.282 4 8 12 75 75 ARG .862 1.967 1.653 4 7 11 76 76 SER 1.366 1.103 1.284 4 2 6 77 77 PRO 1.707 1.872 1.780 4 3 7 78 78 VAL 2.692 2.483 2.605 4 3 7 79 79 SER 3.613 6.898 4.956 4 2 6 80 80 ASN 3.168 4.149 3.691 4 4 8 81 81 LEU 2.555 2.695 2.626 4 4 8 82 82 ALA 3.216 4.734 3.572 4 1 5 83 83 GLY 4.230 .000 4.230 4 0 4 84 84 ALA 3.674 4.444 3.841 4 1 5 85 85 VAL 2.183 1.843 2.044 4 3 7 86 86 THR .936 .809 .884 4 3 7 87 87 THR .680 1.040 .853 4 3 7 88 88 MET .533 .617 .577 4 4 8 89 89 HIS .333 1.490 1.174 4 6 10 90 90 VAL .407 .605 .501 4 3 7 91 91 ILE .572 1.052 .847 4 4 8 92 92 ILE .832 1.295 1.088 4 4 8 93 93 GLN 1.250 1.830 1.598 4 5 9 94 94 ALA 1.605 1.718 1.629 4 1 5 95 95 PRO 1.760 1.900 1.821 4 3 7 96 96 VAL 1.690 1.938 1.801 4 3 7 97 97 THR 1.504 2.264 1.868 4 3 7 98 98 GLU 4.617 6.374 5.661 4 5 9 99 99 LYS 6.363 11.648 9.663 4 5 9 100 100 GLU 7.115 7.108 7.111 4 5 9 101 101 LYS 7.702 8.032 7.910 3 5 8 ENDMDL Model RMS deviations: 2.3790 3.1857 2.7965 403 374 777 MODEL 9 1 1 GLU 7.630 5.027 6.318 4 5 9 2 2 ALA 7.082 8.066 7.289 4 1 5 3 3 GLU 5.413 4.784 5.073 4 5 9 4 4 VAL 4.563 7.093 5.785 4 3 7 5 5 HIS 3.286 6.232 5.256 4 6 10 6 6 ASN 1.321 4.110 3.053 4 4 8 7 7 GLN .899 2.245 1.777 4 5 9 8 8 LEU .503 .965 .769 4 4 8 9 9 GLU .620 1.430 1.143 4 5 9 10 10 ILE .636 .506 .575 4 4 8 11 11 LYS .542 1.140 .923 4 5 9 12 12 PHE .489 1.215 1.013 4 7 11 13 13 ARG .553 1.296 1.086 4 7 11 14 14 LEU .745 .993 .878 4 4 8 15 15 THR 1.297 1.514 1.394 4 3 7 16 16 ASP 1.210 1.192 1.201 4 4 8 17 17 GLY 1.168 .000 1.168 4 0 4 18 18 SER .922 1.111 .989 4 2 6 19 19 ASP 1.108 2.070 1.661 4 4 8 20 20 ILE .974 .952 .963 4 4 8 21 21 GLY 1.162 .000 1.162 4 0 4 22 22 PRO .858 1.107 .972 4 3 7 23 23 LYS .637 1.487 1.187 4 5 9 24 24 ALA .547 .543 .546 4 1 5 25 25 PHE .558 1.343 1.123 4 7 11 26 26 PRO .737 .762 .747 4 3 7 27 27 ASP 1.306 1.529 1.422 4 4 8 28 28 ALA 1.516 1.969 1.617 4 1 5 29 29 THR .889 .887 .888 4 3 7 30 30 THR .436 .353 .403 4 3 7 31 31 VAL .424 .672 .544 4 3 7 32 32 SER .493 1.347 .876 4 2 6 33 33 ALA .301 .360 .313 4 1 5 34 34 LEU .229 .372 .309 4 4 8 35 35 LYS .297 1.202 .918 4 5 9 36 36 GLU .297 .897 .697 4 5 9 37 37 THR .257 .274 .265 4 3 7 38 38 VAL .371 .470 .416 4 3 7 39 39 ILE .356 .462 .413 4 4 8 40 40 SER .583 1.318 .897 4 2 6 41 41 GLU .857 1.713 1.399 4 5 9 42 42 TRP .745 .919 .873 4 10 14 43 43 PRO .772 .850 .806 4 3 7 44 44 ARG .846 3.649 2.955 4 7 11 45 45 GLU 1.020 2.077 1.691 4 5 9 46 46 LYS 1.258 5.294 4.034 4 5 9 47 47 GLU 1.473 2.878 2.359 4 5 9 48 48 ASN 1.387 2.836 2.232 4 4 8 49 49 GLY 1.146 .000 1.146 4 0 4 50 50 PRO 1.012 1.026 1.018 4 3 7 51 51 LYS .765 3.027 2.313 4 5 9 52 52 THR .852 1.271 1.052 4 3 7 53 53 VAL 1.057 1.931 1.495 4 3 7 54 54 LYS .893 2.089 1.667 4 5 9 55 55 GLU .939 1.221 1.105 4 5 9 56 56 VAL 1.000 1.052 1.023 4 3 7 57 57 LYS 1.102 1.796 1.527 4 5 9 58 58 LEU 1.319 1.080 1.206 4 4 8 59 59 ILE 1.256 1.407 1.334 4 4 8 60 60 SER 1.547 1.241 1.452 4 2 6 61 61 ALA 1.775 1.734 1.767 4 1 5 62 62 GLY 1.871 .000 1.871 4 0 4 63 63 LYS 1.785 2.357 2.122 4 5 9 64 64 VAL 1.766 1.899 1.825 4 3 7 65 65 LEU 1.358 1.448 1.404 4 4 8 66 66 GLU 1.234 2.262 1.876 4 5 9 67 67 ASN 1.103 1.506 1.320 4 4 8 68 68 SER .698 .962 .796 4 2 6 69 69 LYS .323 2.021 1.521 4 5 9 70 70 THR .793 1.406 1.099 4 3 7 71 71 VAL 1.240 1.159 1.206 4 3 7 72 72 LYS 1.576 2.198 1.947 4 5 9 73 73 ASP 1.670 3.059 2.464 4 4 8 74 74 TYR 1.659 2.829 2.501 4 8 12 75 75 ARG 1.265 2.213 1.923 4 7 11 76 76 SER 1.599 1.555 1.584 4 2 6 77 77 PRO 1.928 2.429 2.157 4 3 7 78 78 VAL 2.046 3.975 3.027 4 3 7 79 79 SER 2.450 4.291 3.184 4 2 6 80 80 ASN 2.396 3.125 2.785 4 4 8 81 81 LEU 3.435 6.203 5.014 4 4 8 82 82 ALA 2.681 2.042 2.566 4 1 5 83 83 GLY 2.871 .000 2.871 4 0 4 84 84 ALA 1.977 2.472 2.085 4 1 5 85 85 VAL 1.034 .822 .949 4 3 7 86 86 THR .575 .406 .510 4 3 7 87 87 THR .599 .918 .752 4 3 7 88 88 MET .422 .598 .518 4 4 8 89 89 HIS .640 2.142 1.708 4 6 10 90 90 VAL .496 .528 .510 4 3 7 91 91 ILE .830 .986 .912 4 4 8 92 92 ILE 1.152 1.142 1.147 4 4 8 93 93 GLN .972 1.536 1.316 4 5 9 94 94 ALA 1.396 2.965 1.821 4 1 5 95 95 PRO 1.154 2.580 1.901 4 3 7 96 96 VAL 1.935 1.306 1.695 4 3 7 97 97 THR 2.014 3.290 2.638 4 3 7 98 98 GLU 3.517 6.075 5.099 4 5 9 99 99 LYS 3.206 5.763 4.798 4 5 9 100 100 GLU 2.218 4.144 3.425 4 5 9 101 101 LYS 3.335 3.004 3.132 3 5 8 ENDMDL Model RMS deviations: 1.8674 2.6402 2.2724 403 374 777 MODEL 10 1 1 GLU 4.984 6.898 6.122 4 5 9 2 2 ALA 3.798 3.609 3.761 4 1 5 3 3 GLU 3.600 6.534 5.430 4 5 9 4 4 VAL 1.896 1.620 1.783 4 3 7 5 5 HIS 1.555 4.509 3.628 4 6 10 6 6 ASN .775 2.736 2.011 4 4 8 7 7 GLN .514 1.296 1.025 4 5 9 8 8 LEU .446 .859 .684 4 4 8 9 9 GLU .534 1.048 .859 4 5 9 10 10 ILE .638 .432 .545 4 4 8 11 11 LYS .852 1.150 1.028 4 5 9 12 12 PHE .819 1.395 1.217 4 7 11 13 13 ARG 1.101 2.562 2.149 4 7 11 14 14 LEU 1.643 1.786 1.716 4 4 8 15 15 THR 2.161 2.287 2.216 4 3 7 16 16 ASP 2.361 2.419 2.390 4 4 8 17 17 GLY 2.083 .000 2.083 4 0 4 18 18 SER 1.480 1.839 1.609 4 2 6 19 19 ASP 1.155 1.544 1.364 4 4 8 20 20 ILE .990 .963 .977 4 4 8 21 21 GLY .963 .000 .963 4 0 4 22 22 PRO 1.041 .952 1.004 4 3 7 23 23 LYS .949 2.960 2.295 4 5 9 24 24 ALA .824 1.030 .869 4 1 5 25 25 PHE .311 .871 .720 4 7 11 26 26 PRO .409 .316 .372 4 3 7 27 27 ASP .708 1.194 .981 4 4 8 28 28 ALA .453 .402 .443 4 1 5 29 29 THR .463 .479 .470 4 3 7 30 30 THR .458 .386 .428 4 3 7 31 31 VAL .570 .755 .656 4 3 7 32 32 SER .573 .827 .669 4 2 6 33 33 ALA .516 .644 .544 4 1 5 34 34 LEU .256 .234 .245 4 4 8 35 35 LYS .749 1.450 1.190 4 5 9 36 36 GLU .955 3.048 2.359 4 5 9 37 37 THR .702 .374 .585 4 3 7 38 38 VAL .966 1.066 1.010 4 3 7 39 39 ILE 1.203 1.780 1.519 4 4 8 40 40 SER 1.353 2.015 1.604 4 2 6 41 41 GLU 1.314 1.339 1.328 4 5 9 42 42 TRP 1.554 1.983 1.870 4 10 14 43 43 PRO 1.354 1.098 1.251 4 3 7 44 44 ARG 1.709 4.270 3.559 4 7 11 45 45 GLU 1.263 1.735 1.543 4 5 9 46 46 LYS 1.448 2.649 2.198 4 5 9 47 47 GLU 1.824 3.474 2.860 4 5 9 48 48 ASN 2.491 2.588 2.540 4 4 8 49 49 GLY 2.643 .000 2.643 4 0 4 50 50 PRO 2.022 2.374 2.180 4 3 7 51 51 LYS 1.984 3.721 3.072 4 5 9 52 52 THR .810 .821 .815 4 3 7 53 53 VAL .791 2.385 1.672 4 3 7 54 54 LYS 1.104 1.125 1.116 4 5 9 55 55 GLU 1.159 2.409 1.955 4 5 9 56 56 VAL .653 1.515 1.108 4 3 7 57 57 LYS .507 1.169 .935 4 5 9 58 58 LEU .447 1.290 .966 4 4 8 59 59 ILE .308 .443 .381 4 4 8 60 60 SER .284 .841 .538 4 2 6 61 61 ALA .406 .390 .403 4 1 5 62 62 GLY .476 .000 .476 4 0 4 63 63 LYS .446 2.483 1.874 4 5 9 64 64 VAL .510 .810 .655 4 3 7 65 65 LEU .563 .941 .775 4 4 8 66 66 GLU .854 1.769 1.436 4 5 9 67 67 ASN .922 1.628 1.323 4 4 8 68 68 SER .783 .966 .849 4 2 6 69 69 LYS .842 .975 .918 4 5 9 70 70 THR .764 1.163 .956 4 3 7 71 71 VAL .802 .606 .725 4 3 7 72 72 LYS .864 1.835 1.484 4 5 9 73 73 ASP .969 1.788 1.438 4 4 8 74 74 TYR 1.149 1.903 1.689 4 8 12 75 75 ARG 1.005 2.119 1.796 4 7 11 76 76 SER 1.034 1.717 1.302 4 2 6 77 77 PRO 1.359 .969 1.207 4 3 7 78 78 VAL 1.584 3.551 2.615 4 3 7 79 79 SER 2.906 5.165 3.811 4 2 6 80 80 ASN 2.512 3.535 3.066 4 4 8 81 81 LEU 2.309 2.449 2.380 4 4 8 82 82 ALA 3.442 5.123 3.837 4 1 5 83 83 GLY 2.490 .000 2.490 4 0 4 84 84 ALA 1.684 2.328 1.831 4 1 5 85 85 VAL 1.336 1.103 1.241 4 3 7 86 86 THR .944 .790 .881 4 3 7 87 87 THR 1.118 1.497 1.294 4 3 7 88 88 MET .953 .926 .940 4 4 8 89 89 HIS .831 1.905 1.566 4 6 10 90 90 VAL .721 .689 .707 4 3 7 91 91 ILE .537 .935 .763 4 4 8 92 92 ILE .861 .872 .867 4 4 8 93 93 GLN .960 3.044 2.357 4 5 9 94 94 ALA 1.195 1.295 1.215 4 1 5 95 95 PRO .868 1.250 1.049 4 3 7 96 96 VAL 1.158 1.326 1.233 4 3 7 97 97 THR 1.620 3.703 2.716 4 3 7 98 98 GLU 3.140 5.712 4.744 4 5 9 99 99 LYS 4.522 4.202 4.347 4 5 9 100 100 GLU 6.834 8.531 7.822 4 5 9 101 101 LYS 8.363 11.666 10.549 3 5 8 ENDMDL Model RMS deviations: 1.8313 2.9322 2.4244 403 374 777 MODEL 11 1 1 GLU 5.525 9.779 8.167 4 5 9 2 2 ALA 4.308 5.252 4.512 4 1 5 3 3 GLU 2.426 5.574 4.458 4 5 9 4 4 VAL 2.004 3.458 2.724 4 3 7 5 5 HIS 2.299 4.954 4.104 4 6 10 6 6 ASN 1.609 2.930 2.363 4 4 8 7 7 GLN .449 1.293 1.009 4 5 9 8 8 LEU .168 2.050 1.455 4 4 8 9 9 GLU .173 1.052 .792 4 5 9 10 10 ILE .248 .206 .228 4 4 8 11 11 LYS .219 .768 .591 4 5 9 12 12 PHE .208 .679 .556 4 7 11 13 13 ARG .371 3.071 2.460 4 7 11 14 14 LEU .554 1.127 .888 4 4 8 15 15 THR .664 1.792 1.276 4 3 7 16 16 ASP .441 1.423 1.054 4 4 8 17 17 GLY .492 .000 .492 4 0 4 18 18 SER .399 1.412 .878 4 2 6 19 19 ASP .181 .732 .534 4 4 8 20 20 ILE .284 .337 .311 4 4 8 21 21 GLY .361 .000 .361 4 0 4 22 22 PRO .314 .430 .368 4 3 7 23 23 LYS .234 2.600 1.944 4 5 9 24 24 ALA .228 .212 .225 4 1 5 25 25 PHE .214 .620 .511 4 7 11 26 26 PRO .297 .261 .282 4 3 7 27 27 ASP .415 1.133 .853 4 4 8 28 28 ALA .423 .489 .437 4 1 5 29 29 THR .380 .401 .389 4 3 7 30 30 THR .362 .536 .445 4 3 7 31 31 VAL .402 .515 .454 4 3 7 32 32 SER .676 .990 .795 4 2 6 33 33 ALA .644 .633 .642 4 1 5 34 34 LEU .610 .516 .565 4 4 8 35 35 LYS .970 1.166 1.083 4 5 9 36 36 GLU .997 1.746 1.461 4 5 9 37 37 THR .812 .574 .720 4 3 7 38 38 VAL .820 .838 .828 4 3 7 39 39 ILE .743 1.580 1.234 4 4 8 40 40 SER .605 .810 .680 4 2 6 41 41 GLU .862 1.380 1.178 4 5 9 42 42 TRP .644 .475 .529 4 10 14 43 43 PRO 1.300 1.327 1.311 4 3 7 44 44 ARG 2.004 3.340 2.926 4 7 11 45 45 GLU 1.950 1.483 1.706 4 5 9 46 46 LYS 1.606 2.284 2.011 4 5 9 47 47 GLU 1.966 3.523 2.935 4 5 9 48 48 ASN 1.365 2.795 2.200 4 4 8 49 49 GLY 1.126 .000 1.126 4 0 4 50 50 PRO 1.061 .869 .984 4 3 7 51 51 LYS 1.458 2.457 2.073 4 5 9 52 52 THR .506 .659 .576 4 3 7 53 53 VAL .431 1.075 .776 4 3 7 54 54 LYS .614 1.161 .957 4 5 9 55 55 GLU .619 1.719 1.346 4 5 9 56 56 VAL .621 .954 .781 4 3 7 57 57 LYS .626 1.143 .949 4 5 9 58 58 LEU .394 1.429 1.048 4 4 8 59 59 ILE .290 .408 .354 4 4 8 60 60 SER .375 .818 .563 4 2 6 61 61 ALA .636 .603 .630 4 1 5 62 62 GLY .684 .000 .684 4 0 4 63 63 LYS .465 1.241 .976 4 5 9 64 64 VAL .515 1.290 .930 4 3 7 65 65 LEU .378 1.065 .799 4 4 8 66 66 GLU .477 1.197 .947 4 5 9 67 67 ASN .670 1.172 .954 4 4 8 68 68 SER .536 .811 .641 4 2 6 69 69 LYS .281 .740 .583 4 5 9 70 70 THR .340 .690 .520 4 3 7 71 71 VAL .314 .143 .255 4 3 7 72 72 LYS .583 1.004 .843 4 5 9 73 73 ASP .594 1.921 1.421 4 4 8 74 74 TYR .686 1.242 1.088 4 8 12 75 75 ARG 1.159 1.995 1.738 4 7 11 76 76 SER .627 .686 .647 4 2 6 77 77 PRO .917 1.169 1.033 4 3 7 78 78 VAL 1.648 3.137 2.402 4 3 7 79 79 SER 2.060 3.055 2.437 4 2 6 80 80 ASN 3.422 5.733 4.721 4 4 8 81 81 LEU 3.200 5.315 4.386 4 4 8 82 82 ALA 2.662 2.708 2.671 4 1 5 83 83 GLY 1.734 .000 1.734 4 0 4 84 84 ALA .781 .911 .809 4 1 5 85 85 VAL .676 1.908 1.350 4 3 7 86 86 THR .426 .434 .429 4 3 7 87 87 THR .457 .561 .504 4 3 7 88 88 MET .447 .736 .609 4 4 8 89 89 HIS .489 2.439 1.914 4 6 10 90 90 VAL .533 1.724 1.198 4 3 7 91 91 ILE .526 1.011 .805 4 4 8 92 92 ILE .717 .892 .809 4 4 8 93 93 GLN .795 1.434 1.193 4 5 9 94 94 ALA .773 1.118 .853 4 1 5 95 95 PRO 1.241 1.054 1.165 4 3 7 96 96 VAL 2.625 3.836 3.200 4 3 7 97 97 THR 1.876 3.509 2.700 4 3 7 98 98 GLU 2.051 3.987 3.271 4 5 9 99 99 LYS 1.922 4.521 3.605 4 5 9 100 100 GLU 2.682 5.058 4.173 4 5 9 101 101 LYS 2.940 4.529 4.008 3 5 8 ENDMDL Model RMS deviations: 1.3537 2.5203 2.0019 403 374 777 MODEL 12 1 1 GLU 5.375 6.381 5.955 4 5 9 2 2 ALA 4.509 4.736 4.555 4 1 5 3 3 GLU 4.242 5.022 4.691 4 5 9 4 4 VAL 3.572 3.220 3.426 4 3 7 5 5 HIS 2.419 4.532 3.829 4 6 10 6 6 ASN .838 2.063 1.575 4 4 8 7 7 GLN .598 2.807 2.130 4 5 9 8 8 LEU .511 .848 .700 4 4 8 9 9 GLU .590 .866 .756 4 5 9 10 10 ILE .515 .983 .785 4 4 8 11 11 LYS .513 1.301 1.028 4 5 9 12 12 PHE .648 .815 .759 4 7 11 13 13 ARG 1.125 2.273 1.936 4 7 11 14 14 LEU 1.470 1.632 1.553 4 4 8 15 15 THR 1.958 2.595 2.253 4 3 7 16 16 ASP 1.834 2.468 2.174 4 4 8 17 17 GLY 1.522 .000 1.522 4 0 4 18 18 SER 1.281 1.900 1.516 4 2 6 19 19 ASP .888 1.161 1.034 4 4 8 20 20 ILE .611 .709 .662 4 4 8 21 21 GLY .360 .000 .360 4 0 4 22 22 PRO .355 .556 .452 4 3 7 23 23 LYS .434 .991 .793 4 5 9 24 24 ALA .456 .490 .463 4 1 5 25 25 PHE .467 .880 .756 4 7 11 26 26 PRO .401 .420 .409 4 3 7 27 27 ASP .553 1.040 .832 4 4 8 28 28 ALA .781 .938 .815 4 1 5 29 29 THR .620 .618 .619 4 3 7 30 30 THR .738 1.029 .875 4 3 7 31 31 VAL .647 .463 .575 4 3 7 32 32 SER .925 .947 .932 4 2 6 33 33 ALA 1.096 1.220 1.122 4 1 5 34 34 LEU .904 .605 .769 4 4 8 35 35 LYS 1.001 .992 .996 4 5 9 36 36 GLU 1.250 1.414 1.343 4 5 9 37 37 THR 1.237 1.240 1.238 4 3 7 38 38 VAL 1.269 1.160 1.223 4 3 7 39 39 ILE 1.592 2.109 1.868 4 4 8 40 40 SER 1.562 2.142 1.777 4 2 6 41 41 GLU 1.212 1.512 1.387 4 5 9 42 42 TRP 1.179 1.851 1.687 4 10 14 43 43 PRO .887 1.088 .978 4 3 7 44 44 ARG 1.033 3.617 2.951 4 7 11 45 45 GLU .988 1.363 1.211 4 5 9 46 46 LYS .753 1.498 1.224 4 5 9 47 47 GLU .612 1.851 1.439 4 5 9 48 48 ASN .852 2.541 1.895 4 4 8 49 49 GLY .901 .000 .901 4 0 4 50 50 PRO 1.472 2.099 1.768 4 3 7 51 51 LYS 1.680 2.832 2.389 4 5 9 52 52 THR 1.665 1.857 1.750 4 3 7 53 53 VAL 1.636 1.720 1.672 4 3 7 54 54 LYS 1.842 2.660 2.332 4 5 9 55 55 GLU 1.590 2.037 1.852 4 5 9 56 56 VAL 1.268 1.451 1.350 4 3 7 57 57 LYS .847 2.017 1.606 4 5 9 58 58 LEU .369 1.152 .855 4 4 8 59 59 ILE .188 .738 .538 4 4 8 60 60 SER .577 .888 .696 4 2 6 61 61 ALA 1.008 1.173 1.043 4 1 5 62 62 GLY 1.051 .000 1.051 4 0 4 63 63 LYS .660 2.476 1.897 4 5 9 64 64 VAL .495 .882 .688 4 3 7 65 65 LEU .356 .891 .679 4 4 8 66 66 GLU .863 1.137 1.024 4 5 9 67 67 ASN 1.126 1.370 1.254 4 4 8 68 68 SER 1.288 1.683 1.432 4 2 6 69 69 LYS 1.012 1.991 1.630 4 5 9 70 70 THR .772 1.505 1.145 4 3 7 71 71 VAL .891 .841 .870 4 3 7 72 72 LYS 1.439 2.025 1.788 4 5 9 73 73 ASP 1.629 2.647 2.197 4 4 8 74 74 TYR 1.586 1.165 1.320 4 8 12 75 75 ARG 1.618 4.988 4.097 4 7 11 76 76 SER 1.665 3.224 2.305 4 2 6 77 77 PRO 2.100 1.186 1.767 4 3 7 78 78 VAL 3.207 5.886 4.552 4 3 7 79 79 SER 3.289 4.715 3.824 4 2 6 80 80 ASN 3.775 5.246 4.570 4 4 8 81 81 LEU 3.598 3.825 3.714 4 4 8 82 82 ALA 4.396 5.836 4.719 4 1 5 83 83 GLY 2.037 .000 2.037 4 0 4 84 84 ALA 1.433 2.433 1.681 4 1 5 85 85 VAL 1.524 1.109 1.362 4 3 7 86 86 THR 1.224 1.762 1.479 4 3 7 87 87 THR 1.165 2.417 1.811 4 3 7 88 88 MET .404 1.094 .825 4 4 8 89 89 HIS .392 1.200 .962 4 6 10 90 90 VAL .787 .937 .854 4 3 7 91 91 ILE 1.061 1.737 1.439 4 4 8 92 92 ILE 1.157 1.059 1.109 4 4 8 93 93 GLN 1.473 1.176 1.316 4 5 9 94 94 ALA 2.312 2.324 2.314 4 1 5 95 95 PRO 2.520 2.675 2.587 4 3 7 96 96 VAL 3.107 5.353 4.219 4 3 7 97 97 THR 4.091 5.511 4.752 4 3 7 98 98 GLU 4.199 6.347 5.497 4 5 9 99 99 LYS 6.888 4.714 5.782 4 5 9 100 100 GLU 9.969 9.541 9.734 4 5 9 101 101 LYS 10.522 13.009 12.136 3 5 8 ENDMDL Model RMS deviations: 2.3249 3.1571 2.7570 403 374 777 MODEL 13 1 1 GLU 7.403 8.730 8.167 4 5 9 2 2 ALA 7.073 7.586 7.178 4 1 5 3 3 GLU 4.874 7.621 6.544 4 5 9 4 4 VAL 2.912 3.654 3.251 4 3 7 5 5 HIS 1.519 3.571 2.928 4 6 10 6 6 ASN 2.143 4.870 3.762 4 4 8 7 7 GLN 1.948 2.990 2.580 4 5 9 8 8 LEU 1.179 1.839 1.545 4 4 8 9 9 GLU .761 1.349 1.126 4 5 9 10 10 ILE .293 .492 .405 4 4 8 11 11 LYS .219 .847 .648 4 5 9 12 12 PHE .359 .722 .615 4 7 11 13 13 ARG .820 1.853 1.559 4 7 11 14 14 LEU .933 1.150 1.047 4 4 8 15 15 THR 1.296 1.919 1.593 4 3 7 16 16 ASP 1.182 1.192 1.187 4 4 8 17 17 GLY 1.214 .000 1.214 4 0 4 18 18 SER 1.046 1.680 1.292 4 2 6 19 19 ASP .760 1.308 1.070 4 4 8 20 20 ILE .515 .494 .504 4 4 8 21 21 GLY .333 .000 .333 4 0 4 22 22 PRO .222 .378 .299 4 3 7 23 23 LYS .600 1.413 1.127 4 5 9 24 24 ALA .851 .866 .854 4 1 5 25 25 PHE .856 1.411 1.238 4 7 11 26 26 PRO .984 1.188 1.076 4 3 7 27 27 ASP .857 1.659 1.320 4 4 8 28 28 ALA .869 .876 .871 4 1 5 29 29 THR .827 1.149 .978 4 3 7 30 30 THR .730 1.079 .896 4 3 7 31 31 VAL .459 .436 .449 4 3 7 32 32 SER .801 .923 .843 4 2 6 33 33 ALA .702 1.081 .792 4 1 5 34 34 LEU .290 .247 .270 4 4 8 35 35 LYS .470 1.028 .828 4 5 9 36 36 GLU .735 3.030 2.311 4 5 9 37 37 THR .504 .720 .606 4 3 7 38 38 VAL .342 .509 .422 4 3 7 39 39 ILE .666 .680 .673 4 4 8 40 40 SER .745 1.318 .974 4 2 6 41 41 GLU .956 .776 .860 4 5 9 42 42 TRP 1.193 1.244 1.229 4 10 14 43 43 PRO 2.054 2.285 2.156 4 3 7 44 44 ARG 2.885 4.145 3.736 4 7 11 45 45 GLU 2.722 4.968 4.123 4 5 9 46 46 LYS 1.528 3.302 2.664 4 5 9 47 47 GLU 1.317 4.701 3.613 4 5 9 48 48 ASN 1.162 2.376 1.870 4 4 8 49 49 GLY .841 .000 .841 4 0 4 50 50 PRO 1.755 1.615 1.696 4 3 7 51 51 LYS 1.978 2.997 2.594 4 5 9 52 52 THR 1.207 1.596 1.387 4 3 7 53 53 VAL .823 .854 .837 4 3 7 54 54 LYS .937 1.736 1.437 4 5 9 55 55 GLU 1.136 2.013 1.681 4 5 9 56 56 VAL 1.083 1.272 1.168 4 3 7 57 57 LYS 1.238 2.363 1.945 4 5 9 58 58 LEU 1.025 1.152 1.090 4 4 8 59 59 ILE .976 1.501 1.266 4 4 8 60 60 SER .810 1.260 .983 4 2 6 61 61 ALA 1.512 1.403 1.491 4 1 5 62 62 GLY 1.689 .000 1.689 4 0 4 63 63 LYS 1.112 1.503 1.344 4 5 9 64 64 VAL 1.177 1.683 1.416 4 3 7 65 65 LEU .866 1.295 1.102 4 4 8 66 66 GLU .927 1.560 1.317 4 5 9 67 67 ASN .846 1.980 1.523 4 4 8 68 68 SER 1.339 1.663 1.455 4 2 6 69 69 LYS 1.037 2.044 1.673 4 5 9 70 70 THR .863 1.029 .938 4 3 7 71 71 VAL 1.017 1.284 1.139 4 3 7 72 72 LYS 1.233 .956 1.088 4 5 9 73 73 ASP 1.649 1.484 1.569 4 4 8 74 74 TYR 1.910 1.679 1.759 4 8 12 75 75 ARG 1.731 3.908 3.287 4 7 11 76 76 SER 1.440 2.572 1.894 4 2 6 77 77 PRO 1.645 1.469 1.572 4 3 7 78 78 VAL 4.042 6.181 5.071 4 3 7 79 79 SER 3.048 4.198 3.474 4 2 6 80 80 ASN 2.186 2.818 2.522 4 4 8 81 81 LEU 2.238 3.193 2.757 4 4 8 82 82 ALA 4.502 5.996 4.838 4 1 5 83 83 GLY 3.433 .000 3.433 4 0 4 84 84 ALA 3.086 3.680 3.214 4 1 5 85 85 VAL 2.102 2.237 2.161 4 3 7 86 86 THR .822 1.078 .940 4 3 7 87 87 THR .312 .569 .441 4 3 7 88 88 MET .374 .598 .498 4 4 8 89 89 HIS .898 2.377 1.927 4 6 10 90 90 VAL 1.159 .994 1.091 4 3 7 91 91 ILE 1.485 1.677 1.584 4 4 8 92 92 ILE 1.482 1.929 1.720 4 4 8 93 93 GLN 1.409 1.593 1.514 4 5 9 94 94 ALA 1.412 1.616 1.455 4 1 5 95 95 PRO 1.325 1.791 1.542 4 3 7 96 96 VAL 1.110 .844 1.005 4 3 7 97 97 THR 2.901 2.670 2.804 4 3 7 98 98 GLU 4.956 8.738 7.303 4 5 9 99 99 LYS 6.833 6.580 6.693 4 5 9 100 100 GLU 10.005 10.524 10.296 4 5 9 101 101 LYS 10.916 14.882 13.532 3 5 8 ENDMDL Model RMS deviations: 2.4559 3.5515 3.0331 403 374 777 MODEL 14 1 1 GLU 6.690 8.942 8.020 4 5 9 2 2 ALA 5.630 4.812 5.476 4 1 5 3 3 GLU 6.114 8.390 7.465 4 5 9 4 4 VAL 4.194 3.329 3.847 4 3 7 5 5 HIS 3.176 5.917 5.004 4 6 10 6 6 ASN .941 2.148 1.658 4 4 8 7 7 GLN .319 1.289 .984 4 5 9 8 8 LEU .492 .569 .532 4 4 8 9 9 GLU .816 1.090 .978 4 5 9 10 10 ILE 1.159 1.256 1.208 4 4 8 11 11 LYS 1.036 1.682 1.431 4 5 9 12 12 PHE 1.000 1.447 1.303 4 7 11 13 13 ARG .966 1.703 1.478 4 7 11 14 14 LEU .936 1.207 1.080 4 4 8 15 15 THR 1.357 1.482 1.412 4 3 7 16 16 ASP 1.694 1.288 1.505 4 4 8 17 17 GLY 1.725 .000 1.725 4 0 4 18 18 SER 1.191 .978 1.124 4 2 6 19 19 ASP 1.201 1.917 1.600 4 4 8 20 20 ILE 1.215 .929 1.081 4 4 8 21 21 GLY 1.468 .000 1.468 4 0 4 22 22 PRO 1.411 1.410 1.411 4 3 7 23 23 LYS 1.216 1.900 1.632 4 5 9 24 24 ALA 1.045 1.045 1.045 4 1 5 25 25 PHE .688 1.262 1.089 4 7 11 26 26 PRO .558 .963 .759 4 3 7 27 27 ASP .706 1.033 .885 4 4 8 28 28 ALA .953 1.228 1.014 4 1 5 29 29 THR .695 .785 .735 4 3 7 30 30 THR .747 1.722 1.261 4 3 7 31 31 VAL .885 .732 .823 4 3 7 32 32 SER 1.229 1.615 1.370 4 2 6 33 33 ALA .900 .769 .875 4 1 5 34 34 LEU .998 .786 .898 4 4 8 35 35 LYS 1.340 1.344 1.342 4 5 9 36 36 GLU 1.108 1.465 1.319 4 5 9 37 37 THR .950 .811 .893 4 3 7 38 38 VAL 1.327 1.722 1.509 4 3 7 39 39 ILE 1.267 1.441 1.357 4 4 8 40 40 SER 1.157 1.444 1.260 4 2 6 41 41 GLU 1.084 1.210 1.156 4 5 9 42 42 TRP .827 .614 .682 4 10 14 43 43 PRO .348 .732 .547 4 3 7 44 44 ARG .897 1.764 1.508 4 7 11 45 45 GLU .562 2.483 1.888 4 5 9 46 46 LYS 1.105 1.364 1.255 4 5 9 47 47 GLU 2.433 5.250 4.236 4 5 9 48 48 ASN 2.423 2.563 2.494 4 4 8 49 49 GLY 1.290 .000 1.290 4 0 4 50 50 PRO 1.464 1.199 1.357 4 3 7 51 51 LYS 1.530 3.721 2.955 4 5 9 52 52 THR 1.190 1.340 1.256 4 3 7 53 53 VAL 1.243 1.926 1.572 4 3 7 54 54 LYS 1.514 1.766 1.659 4 5 9 55 55 GLU 1.069 2.463 1.969 4 5 9 56 56 VAL .545 .873 .704 4 3 7 57 57 LYS .465 1.265 .993 4 5 9 58 58 LEU .518 1.268 .969 4 4 8 59 59 ILE .942 1.383 1.183 4 4 8 60 60 SER 1.101 1.301 1.171 4 2 6 61 61 ALA 1.217 1.194 1.212 4 1 5 62 62 GLY 1.154 .000 1.154 4 0 4 63 63 LYS 1.029 2.851 2.233 4 5 9 64 64 VAL 1.003 1.042 1.020 4 3 7 65 65 LEU .859 1.552 1.254 4 4 8 66 66 GLU .420 3.014 2.264 4 5 9 67 67 ASN .575 1.463 1.112 4 4 8 68 68 SER .674 .745 .698 4 2 6 69 69 LYS .591 1.089 .902 4 5 9 70 70 THR .652 .748 .695 4 3 7 71 71 VAL .840 .965 .895 4 3 7 72 72 LYS .761 1.904 1.507 4 5 9 73 73 ASP 1.000 1.762 1.433 4 4 8 74 74 TYR 1.388 1.607 1.538 4 8 12 75 75 ARG 1.043 2.256 1.907 4 7 11 76 76 SER 1.614 3.314 2.323 4 2 6 77 77 PRO 2.248 1.237 1.883 4 3 7 78 78 VAL 4.667 6.331 5.443 4 3 7 79 79 SER 3.106 4.657 3.696 4 2 6 80 80 ASN 2.341 3.990 3.271 4 4 8 81 81 LEU 1.982 3.308 2.727 4 4 8 82 82 ALA 2.846 4.176 3.157 4 1 5 83 83 GLY 3.253 .000 3.253 4 0 4 84 84 ALA 2.306 2.303 2.305 4 1 5 85 85 VAL 1.507 1.678 1.583 4 3 7 86 86 THR .984 .748 .890 4 3 7 87 87 THR .965 .942 .955 4 3 7 88 88 MET .862 1.172 1.029 4 4 8 89 89 HIS .662 2.093 1.674 4 6 10 90 90 VAL .473 .411 .448 4 3 7 91 91 ILE .546 1.028 .823 4 4 8 92 92 ILE .778 .758 .768 4 4 8 93 93 GLN 1.144 1.867 1.587 4 5 9 94 94 ALA 1.038 1.434 1.128 4 1 5 95 95 PRO .821 1.465 1.142 4 3 7 96 96 VAL .904 1.445 1.167 4 3 7 97 97 THR 1.063 2.287 1.699 4 3 7 98 98 GLU 3.070 5.883 4.839 4 5 9 99 99 LYS 3.032 2.146 2.578 4 5 9 100 100 GLU 5.771 7.975 7.081 4 5 9 101 101 LYS 5.476 6.281 5.992 3 5 8 ENDMDL Model RMS deviations: 1.9571 2.8304 2.4172 403 374 777 MODEL 15 1 1 GLU 6.108 6.091 6.099 4 5 9 2 2 ALA 7.249 8.524 7.521 4 1 5 3 3 GLU 5.562 9.027 7.682 4 5 9 4 4 VAL 2.619 2.304 2.489 4 3 7 5 5 HIS 1.821 5.672 4.542 4 6 10 6 6 ASN 1.275 4.527 3.325 4 4 8 7 7 GLN 1.200 .927 1.057 4 5 9 8 8 LEU 1.408 1.864 1.651 4 4 8 9 9 GLU 1.060 1.347 1.228 4 5 9 10 10 ILE .710 .938 .832 4 4 8 11 11 LYS .447 .685 .591 4 5 9 12 12 PHE .398 .755 .648 4 7 11 13 13 ARG .464 1.589 1.298 4 7 11 14 14 LEU .411 1.077 .815 4 4 8 15 15 THR .553 1.498 1.066 4 3 7 16 16 ASP .994 1.312 1.164 4 4 8 17 17 GLY .987 .000 .987 4 0 4 18 18 SER .554 1.151 .804 4 2 6 19 19 ASP .380 1.011 .764 4 4 8 20 20 ILE .447 .289 .376 4 4 8 21 21 GLY .797 .000 .797 4 0 4 22 22 PRO .695 .683 .690 4 3 7 23 23 LYS .779 2.673 2.059 4 5 9 24 24 ALA .834 .938 .856 4 1 5 25 25 PHE 1.032 1.507 1.354 4 7 11 26 26 PRO 1.021 .892 .968 4 3 7 27 27 ASP 1.474 3.255 2.526 4 4 8 28 28 ALA 1.574 1.940 1.653 4 1 5 29 29 THR .992 .859 .937 4 3 7 30 30 THR .833 1.119 .966 4 3 7 31 31 VAL .715 .562 .654 4 3 7 32 32 SER .831 1.292 1.009 4 2 6 33 33 ALA .784 .846 .797 4 1 5 34 34 LEU .765 .877 .823 4 4 8 35 35 LYS .772 1.022 .920 4 5 9 36 36 GLU .569 .971 .817 4 5 9 37 37 THR .550 .753 .645 4 3 7 38 38 VAL .668 .922 .787 4 3 7 39 39 ILE .513 .434 .475 4 4 8 40 40 SER .503 .258 .437 4 2 6 41 41 GLU .980 1.192 1.103 4 5 9 42 42 TRP .757 .835 .814 4 10 14 43 43 PRO .962 1.008 .982 4 3 7 44 44 ARG 1.111 3.728 3.049 4 7 11 45 45 GLU 1.511 2.461 2.093 4 5 9 46 46 LYS 1.428 3.003 2.432 4 5 9 47 47 GLU 1.702 3.178 2.626 4 5 9 48 48 ASN 1.288 2.849 2.211 4 4 8 49 49 GLY 1.307 .000 1.307 4 0 4 50 50 PRO 1.444 1.010 1.276 4 3 7 51 51 LYS .836 1.394 1.179 4 5 9 52 52 THR .458 .473 .464 4 3 7 53 53 VAL .381 .663 .521 4 3 7 54 54 LYS .533 1.335 1.057 4 5 9 55 55 GLU .639 1.167 .969 4 5 9 56 56 VAL .315 .827 .591 4 3 7 57 57 LYS .298 1.021 .787 4 5 9 58 58 LEU .727 1.213 1.000 4 4 8 59 59 ILE .848 1.011 .933 4 4 8 60 60 SER .766 1.264 .961 4 2 6 61 61 ALA .819 .792 .813 4 1 5 62 62 GLY 1.078 .000 1.078 4 0 4 63 63 LYS .987 2.200 1.767 4 5 9 64 64 VAL .933 1.486 1.202 4 3 7 65 65 LEU .872 1.156 1.024 4 4 8 66 66 GLU 1.119 3.476 2.696 4 5 9 67 67 ASN .726 1.168 .973 4 4 8 68 68 SER .806 1.215 .962 4 2 6 69 69 LYS .528 1.772 1.367 4 5 9 70 70 THR .489 .883 .686 4 3 7 71 71 VAL .633 .674 .651 4 3 7 72 72 LYS .845 2.410 1.882 4 5 9 73 73 ASP .544 2.008 1.471 4 4 8 74 74 TYR 1.322 1.368 1.353 4 8 12 75 75 ARG 1.431 5.847 4.744 4 7 11 76 76 SER 2.102 3.548 2.672 4 2 6 77 77 PRO 2.279 2.234 2.260 4 3 7 78 78 VAL 3.352 5.725 4.524 4 3 7 79 79 SER 1.674 2.775 2.106 4 2 6 80 80 ASN 1.622 3.001 2.412 4 4 8 81 81 LEU 1.869 5.211 3.915 4 4 8 82 82 ALA 1.943 2.702 2.116 4 1 5 83 83 GLY 1.176 .000 1.176 4 0 4 84 84 ALA .562 .354 .527 4 1 5 85 85 VAL .466 .740 .599 4 3 7 86 86 THR .604 .722 .657 4 3 7 87 87 THR .609 .681 .641 4 3 7 88 88 MET .581 1.829 1.357 4 4 8 89 89 HIS .499 1.295 1.052 4 6 10 90 90 VAL .469 .537 .500 4 3 7 91 91 ILE .290 .508 .414 4 4 8 92 92 ILE .603 .865 .746 4 4 8 93 93 GLN .752 1.669 1.341 4 5 9 94 94 ALA .873 .939 .887 4 1 5 95 95 PRO 1.122 .809 1.000 4 3 7 96 96 VAL 1.820 2.661 2.220 4 3 7 97 97 THR 3.499 5.124 4.272 4 3 7 98 98 GLU 3.777 6.053 5.167 4 5 9 99 99 LYS 1.580 3.772 3.002 4 5 9 100 100 GLU 2.346 4.938 3.999 4 5 9 101 101 LYS 3.918 3.840 3.869 3 5 8 ENDMDL Model RMS deviations: 1.6636 2.7469 2.2511 403 374 777 MODEL 16 1 1 GLU 8.690 9.895 9.378 4 5 9 2 2 ALA 7.052 6.784 6.999 4 1 5 3 3 GLU 5.742 8.036 7.108 4 5 9 4 4 VAL 3.513 3.643 3.569 4 3 7 5 5 HIS 3.381 6.080 5.172 4 6 10 6 6 ASN 1.030 1.891 1.523 4 4 8 7 7 GLN .357 1.485 1.132 4 5 9 8 8 LEU .198 1.947 1.384 4 4 8 9 9 GLU .438 1.766 1.348 4 5 9 10 10 ILE .518 .275 .415 4 4 8 11 11 LYS .667 1.336 1.091 4 5 9 12 12 PHE .895 .982 .951 4 7 11 13 13 ARG .695 2.148 1.764 4 7 11 14 14 LEU .625 1.584 1.204 4 4 8 15 15 THR .445 1.114 .803 4 3 7 16 16 ASP 1.035 1.624 1.362 4 4 8 17 17 GLY 1.002 .000 1.002 4 0 4 18 18 SER 1.223 1.061 1.171 4 2 6 19 19 ASP 1.134 1.356 1.250 4 4 8 20 20 ILE 1.069 1.117 1.093 4 4 8 21 21 GLY 1.116 .000 1.116 4 0 4 22 22 PRO 1.019 1.087 1.048 4 3 7 23 23 LYS .780 1.534 1.256 4 5 9 24 24 ALA .798 .846 .807 4 1 5 25 25 PHE .510 .806 .713 4 7 11 26 26 PRO .525 .552 .536 4 3 7 27 27 ASP .704 1.595 1.233 4 4 8 28 28 ALA 1.045 1.123 1.061 4 1 5 29 29 THR .916 1.208 1.051 4 3 7 30 30 THR .817 .718 .776 4 3 7 31 31 VAL .809 .853 .828 4 3 7 32 32 SER .741 1.487 1.051 4 2 6 33 33 ALA .648 .587 .636 4 1 5 34 34 LEU .773 .781 .777 4 4 8 35 35 LYS .934 .840 .883 4 5 9 36 36 GLU .923 1.562 1.317 4 5 9 37 37 THR .812 .673 .755 4 3 7 38 38 VAL .769 .865 .812 4 3 7 39 39 ILE .949 1.183 1.072 4 4 8 40 40 SER .982 1.295 1.096 4 2 6 41 41 GLU .851 1.078 .984 4 5 9 42 42 TRP .591 .988 .893 4 10 14 43 43 PRO .794 .512 .687 4 3 7 44 44 ARG 1.649 2.969 2.569 4 7 11 45 45 GLU 1.673 1.786 1.737 4 5 9 46 46 LYS 1.765 2.625 2.283 4 5 9 47 47 GLU 2.675 2.372 2.511 4 5 9 48 48 ASN 4.509 7.464 6.166 4 4 8 49 49 GLY 2.721 .000 2.721 4 0 4 50 50 PRO 1.384 1.560 1.462 4 3 7 51 51 LYS 1.602 2.794 2.341 4 5 9 52 52 THR 1.106 .821 .994 4 3 7 53 53 VAL 1.492 2.317 1.890 4 3 7 54 54 LYS 1.302 2.943 2.359 4 5 9 55 55 GLU .622 1.520 1.206 4 5 9 56 56 VAL .840 1.513 1.177 4 3 7 57 57 LYS .765 2.161 1.690 4 5 9 58 58 LEU .631 1.407 1.090 4 4 8 59 59 ILE .479 .672 .584 4 4 8 60 60 SER .413 .958 .648 4 2 6 61 61 ALA .838 .943 .860 4 1 5 62 62 GLY .831 .000 .831 4 0 4 63 63 LYS .647 2.341 1.797 4 5 9 64 64 VAL .665 .922 .785 4 3 7 65 65 LEU .611 1.004 .831 4 4 8 66 66 GLU .754 2.536 1.956 4 5 9 67 67 ASN .792 1.614 1.271 4 4 8 68 68 SER .856 .709 .810 4 2 6 69 69 LYS .812 1.546 1.273 4 5 9 70 70 THR .535 .799 .661 4 3 7 71 71 VAL .443 .407 .428 4 3 7 72 72 LYS .518 1.723 1.330 4 5 9 73 73 ASP .823 2.366 1.771 4 4 8 74 74 TYR 1.343 1.413 1.390 4 8 12 75 75 ARG 1.190 2.717 2.283 4 7 11 76 76 SER 1.725 1.962 1.807 4 2 6 77 77 PRO 2.081 1.753 1.947 4 3 7 78 78 VAL 2.701 3.762 3.199 4 3 7 79 79 SER 3.674 3.479 3.610 4 2 6 80 80 ASN 2.743 5.336 4.243 4 4 8 81 81 LEU 2.263 5.060 3.920 4 4 8 82 82 ALA 2.126 2.716 2.256 4 1 5 83 83 GLY 1.919 .000 1.919 4 0 4 84 84 ALA 1.319 1.807 1.430 4 1 5 85 85 VAL 1.420 1.769 1.579 4 3 7 86 86 THR .538 .541 .539 4 3 7 87 87 THR .411 .715 .562 4 3 7 88 88 MET .347 1.329 .971 4 4 8 89 89 HIS .423 1.502 1.194 4 6 10 90 90 VAL .552 .582 .565 4 3 7 91 91 ILE .740 .682 .712 4 4 8 92 92 ILE .710 1.219 .998 4 4 8 93 93 GLN .694 1.050 .909 4 5 9 94 94 ALA .652 .789 .681 4 1 5 95 95 PRO 1.748 1.903 1.816 4 3 7 96 96 VAL 3.142 4.223 3.645 4 3 7 97 97 THR 4.538 3.082 3.980 4 3 7 98 98 GLU 6.539 10.630 9.043 4 5 9 99 99 LYS 6.116 8.325 7.425 4 5 9 100 100 GLU 4.714 3.721 4.192 4 5 9 101 101 LYS 5.262 7.538 6.775 3 5 8 ENDMDL Model RMS deviations: 2.1958 3.1849 2.7173 403 374 777 MODEL 17 1 1 GLU 6.162 5.027 5.560 4 5 9 2 2 ALA 5.283 7.135 5.702 4 1 5 3 3 GLU 4.301 1.874 3.190 4 5 9 4 4 VAL 4.614 6.965 5.741 4 3 7 5 5 HIS 2.307 4.806 3.999 4 6 10 6 6 ASN 1.545 5.186 3.826 4 4 8 7 7 GLN .567 1.255 1.009 4 5 9 8 8 LEU .794 1.245 1.044 4 4 8 9 9 GLU .831 1.415 1.191 4 5 9 10 10 ILE .898 .825 .862 4 4 8 11 11 LYS .539 .778 .682 4 5 9 12 12 PHE .540 .944 .820 4 7 11 13 13 ARG .562 3.146 2.532 4 7 11 14 14 LEU .191 .796 .579 4 4 8 15 15 THR .429 1.288 .903 4 3 7 16 16 ASP .781 .922 .854 4 4 8 17 17 GLY .736 .000 .736 4 0 4 18 18 SER .526 1.615 1.027 4 2 6 19 19 ASP 1.110 1.838 1.518 4 4 8 20 20 ILE 1.220 1.405 1.316 4 4 8 21 21 GLY 1.423 .000 1.423 4 0 4 22 22 PRO 1.197 1.176 1.188 4 3 7 23 23 LYS 1.143 1.766 1.521 4 5 9 24 24 ALA 1.059 1.127 1.073 4 1 5 25 25 PHE .756 1.588 1.346 4 7 11 26 26 PRO .600 .532 .572 4 3 7 27 27 ASP .780 1.170 .994 4 4 8 28 28 ALA .810 .826 .814 4 1 5 29 29 THR .744 .707 .729 4 3 7 30 30 THR .983 1.178 1.071 4 3 7 31 31 VAL 1.133 1.008 1.081 4 3 7 32 32 SER 1.264 1.921 1.515 4 2 6 33 33 ALA 1.149 1.005 1.121 4 1 5 34 34 LEU 1.203 .999 1.106 4 4 8 35 35 LYS 1.455 4.311 3.357 4 5 9 36 36 GLU 1.483 1.854 1.699 4 5 9 37 37 THR 1.477 1.442 1.462 4 3 7 38 38 VAL 1.549 1.753 1.640 4 3 7 39 39 ILE 1.602 1.748 1.676 4 4 8 40 40 SER 1.627 2.057 1.782 4 2 6 41 41 GLU 1.427 1.842 1.670 4 5 9 42 42 TRP 1.414 1.542 1.507 4 10 14 43 43 PRO 1.389 1.195 1.309 4 3 7 44 44 ARG 1.817 5.387 4.435 4 7 11 45 45 GLU 1.262 1.772 1.566 4 5 9 46 46 LYS .890 1.311 1.143 4 5 9 47 47 GLU 1.072 1.897 1.585 4 5 9 48 48 ASN 1.487 3.513 2.697 4 4 8 49 49 GLY 1.567 .000 1.567 4 0 4 50 50 PRO 1.648 1.760 1.697 4 3 7 51 51 LYS 1.573 1.387 1.473 4 5 9 52 52 THR 1.882 1.899 1.889 4 3 7 53 53 VAL 2.364 2.737 2.530 4 3 7 54 54 LYS 2.342 1.880 2.098 4 5 9 55 55 GLU 1.694 1.591 1.637 4 5 9 56 56 VAL .779 1.483 1.136 4 3 7 57 57 LYS .582 2.415 1.842 4 5 9 58 58 LEU .677 1.642 1.256 4 4 8 59 59 ILE .758 1.264 1.042 4 4 8 60 60 SER .640 .960 .762 4 2 6 61 61 ALA .810 .530 .762 4 1 5 62 62 GLY 1.312 .000 1.312 4 0 4 63 63 LYS 1.104 2.539 2.031 4 5 9 64 64 VAL 1.143 1.829 1.476 4 3 7 65 65 LEU .928 1.123 1.030 4 4 8 66 66 GLU .996 2.361 1.881 4 5 9 67 67 ASN 1.368 2.455 1.987 4 4 8 68 68 SER .997 1.208 1.072 4 2 6 69 69 LYS .703 .929 .836 4 5 9 70 70 THR .601 1.182 .897 4 3 7 71 71 VAL .736 .914 .817 4 3 7 72 72 LYS .592 1.324 1.063 4 5 9 73 73 ASP .402 1.725 1.252 4 4 8 74 74 TYR .736 1.153 1.033 4 8 12 75 75 ARG .853 2.066 1.727 4 7 11 76 76 SER 1.067 1.838 1.373 4 2 6 77 77 PRO 2.489 1.720 2.193 4 3 7 78 78 VAL 3.342 5.434 4.363 4 3 7 79 79 SER 3.651 4.973 4.139 4 2 6 80 80 ASN 2.235 2.402 2.320 4 4 8 81 81 LEU 2.574 4.386 3.596 4 4 8 82 82 ALA 3.562 5.259 3.960 4 1 5 83 83 GLY 1.992 .000 1.992 4 0 4 84 84 ALA 2.138 3.146 2.374 4 1 5 85 85 VAL 1.282 .930 1.145 4 3 7 86 86 THR .758 .672 .722 4 3 7 87 87 THR .545 .526 .537 4 3 7 88 88 MET .506 2.014 1.468 4 4 8 89 89 HIS .681 2.524 2.002 4 6 10 90 90 VAL .815 .449 .682 4 3 7 91 91 ILE .626 1.368 1.064 4 4 8 92 92 ILE .895 1.372 1.158 4 4 8 93 93 GLN 1.362 1.195 1.272 4 5 9 94 94 ALA 2.768 2.900 2.795 4 1 5 95 95 PRO 3.571 2.980 3.330 4 3 7 96 96 VAL 4.018 5.610 4.765 4 3 7 97 97 THR 4.245 6.125 5.136 4 3 7 98 98 GLU 2.361 2.829 2.631 4 5 9 99 99 LYS 3.017 6.099 4.971 4 5 9 100 100 GLU 5.038 6.732 6.038 4 5 9 101 101 LYS 3.320 5.516 4.811 3 5 8 ENDMDL Model RMS deviations: 1.9429 2.7431 2.3621 403 374 777 MODEL 18 1 1 GLU 5.143 7.089 6.299 4 5 9 2 2 ALA 4.813 4.530 4.758 4 1 5 3 3 GLU 3.831 5.704 4.960 4 5 9 4 4 VAL 3.119 3.719 3.389 4 3 7 5 5 HIS 1.151 2.997 2.433 4 6 10 6 6 ASN 1.993 3.453 2.819 4 4 8 7 7 GLN 1.748 2.619 2.274 4 5 9 8 8 LEU 1.101 1.634 1.393 4 4 8 9 9 GLU .782 1.880 1.495 4 5 9 10 10 ILE .530 .607 .570 4 4 8 11 11 LYS .679 1.394 1.134 4 5 9 12 12 PHE .624 .764 .716 4 7 11 13 13 ARG .515 1.763 1.440 4 7 11 14 14 LEU .546 1.574 1.178 4 4 8 15 15 THR 1.085 1.999 1.544 4 3 7 16 16 ASP .743 2.437 1.802 4 4 8 17 17 GLY .501 .000 .501 4 0 4 18 18 SER .646 1.046 .802 4 2 6 19 19 ASP .724 1.346 1.081 4 4 8 20 20 ILE .828 .897 .864 4 4 8 21 21 GLY .779 .000 .779 4 0 4 22 22 PRO .631 .911 .764 4 3 7 23 23 LYS .678 1.240 1.029 4 5 9 24 24 ALA .905 1.037 .933 4 1 5 25 25 PHE .853 .915 .893 4 7 11 26 26 PRO .975 1.029 .998 4 3 7 27 27 ASP 1.136 1.337 1.241 4 4 8 28 28 ALA 1.183 1.599 1.277 4 1 5 29 29 THR .697 .534 .633 4 3 7 30 30 THR .618 .811 .707 4 3 7 31 31 VAL .595 .570 .585 4 3 7 32 32 SER .775 1.481 1.064 4 2 6 33 33 ALA .678 .733 .689 4 1 5 34 34 LEU .686 1.272 1.022 4 4 8 35 35 LYS .568 .835 .729 4 5 9 36 36 GLU .282 .963 .742 4 5 9 37 37 THR .186 .310 .247 4 3 7 38 38 VAL .280 .515 .398 4 3 7 39 39 ILE .339 .431 .388 4 4 8 40 40 SER .263 .461 .342 4 2 6 41 41 GLU .870 1.446 1.224 4 5 9 42 42 TRP 1.160 1.469 1.388 4 10 14 43 43 PRO 1.647 .840 1.361 4 3 7 44 44 ARG 2.429 5.342 4.506 4 7 11 45 45 GLU 1.176 1.598 1.426 4 5 9 46 46 LYS 1.276 6.380 4.831 4 5 9 47 47 GLU 1.669 5.376 4.159 4 5 9 48 48 ASN 1.085 .978 1.033 4 4 8 49 49 GLY 1.220 .000 1.220 4 0 4 50 50 PRO 1.424 2.043 1.717 4 3 7 51 51 LYS .818 3.493 2.660 4 5 9 52 52 THR .578 .682 .625 4 3 7 53 53 VAL .789 .872 .826 4 3 7 54 54 LYS 1.251 1.801 1.580 4 5 9 55 55 GLU .690 1.412 1.148 4 5 9 56 56 VAL .205 1.317 .876 4 3 7 57 57 LYS .249 1.772 1.331 4 5 9 58 58 LEU .459 1.582 1.165 4 4 8 59 59 ILE .464 .750 .623 4 4 8 60 60 SER .681 1.087 .839 4 2 6 61 61 ALA 1.284 1.386 1.305 4 1 5 62 62 GLY 1.305 .000 1.305 4 0 4 63 63 LYS .796 2.104 1.656 4 5 9 64 64 VAL .773 1.175 .966 4 3 7 65 65 LEU .476 1.019 .795 4 4 8 66 66 GLU .596 1.549 1.221 4 5 9 67 67 ASN .424 1.737 1.265 4 4 8 68 68 SER .457 .209 .392 4 2 6 69 69 LYS .046 1.560 1.163 4 5 9 70 70 THR .162 .606 .415 4 3 7 71 71 VAL .324 .653 .493 4 3 7 72 72 LYS .511 1.277 1.011 4 5 9 73 73 ASP .452 1.380 1.027 4 4 8 74 74 TYR .473 1.414 1.187 4 8 12 75 75 ARG 1.023 2.077 1.768 4 7 11 76 76 SER 1.369 2.528 1.838 4 2 6 77 77 PRO 1.440 1.035 1.282 4 3 7 78 78 VAL 2.104 4.526 3.363 4 3 7 79 79 SER 1.274 2.219 1.650 4 2 6 80 80 ASN 4.362 5.578 5.007 4 4 8 81 81 LEU 4.363 3.700 4.045 4 4 8 82 82 ALA 5.430 7.033 5.786 4 1 5 83 83 GLY 3.004 .000 3.004 4 0 4 84 84 ALA 1.372 3.001 1.818 4 1 5 85 85 VAL 1.625 1.498 1.572 4 3 7 86 86 THR 1.206 1.415 1.300 4 3 7 87 87 THR 1.279 1.755 1.502 4 3 7 88 88 MET .624 1.053 .866 4 4 8 89 89 HIS .433 2.694 2.105 4 6 10 90 90 VAL .639 .754 .690 4 3 7 91 91 ILE .565 .788 .685 4 4 8 92 92 ILE .599 .681 .641 4 4 8 93 93 GLN .542 2.295 1.749 4 5 9 94 94 ALA 1.221 1.869 1.376 4 1 5 95 95 PRO 1.628 1.520 1.583 4 3 7 96 96 VAL 1.400 1.495 1.441 4 3 7 97 97 THR 3.259 5.363 4.289 4 3 7 98 98 GLU 1.558 4.202 3.300 4 5 9 99 99 LYS 1.335 3.894 3.036 4 5 9 100 100 GLU 3.981 6.470 5.505 4 5 9 101 101 LYS 4.230 5.849 5.300 3 5 8 ENDMDL Model RMS deviations: 1.6648 2.7051 2.2271 403 374 777 MODEL 19 1 1 GLU 8.719 9.604 9.221 4 5 9 2 2 ALA 5.529 5.171 5.460 4 1 5 3 3 GLU 4.257 7.616 6.347 4 5 9 4 4 VAL 1.575 2.834 2.204 4 3 7 5 5 HIS 1.977 4.614 3.787 4 6 10 6 6 ASN .749 2.515 1.856 4 4 8 7 7 GLN .806 2.971 2.278 4 5 9 8 8 LEU .976 1.207 1.098 4 4 8 9 9 GLU .985 1.009 .998 4 5 9 10 10 ILE .722 .751 .737 4 4 8 11 11 LYS .465 .626 .561 4 5 9 12 12 PHE .218 1.265 1.018 4 7 11 13 13 ARG .219 1.847 1.480 4 7 11 14 14 LEU .387 .937 .717 4 4 8 15 15 THR 1.194 1.500 1.334 4 3 7 16 16 ASP 1.608 2.397 2.041 4 4 8 17 17 GLY 1.073 .000 1.073 4 0 4 18 18 SER .382 .717 .518 4 2 6 19 19 ASP .316 .735 .566 4 4 8 20 20 ILE .422 .272 .355 4 4 8 21 21 GLY .646 .000 .646 4 0 4 22 22 PRO .812 .849 .828 4 3 7 23 23 LYS 1.000 3.274 2.530 4 5 9 24 24 ALA 1.104 1.058 1.095 4 1 5 25 25 PHE 1.112 1.705 1.517 4 7 11 26 26 PRO 1.166 1.199 1.180 4 3 7 27 27 ASP 1.179 2.053 1.674 4 4 8 28 28 ALA 1.367 1.692 1.438 4 1 5 29 29 THR .971 1.093 1.025 4 3 7 30 30 THR .866 1.410 1.131 4 3 7 31 31 VAL .573 .549 .563 4 3 7 32 32 SER .668 1.394 .972 4 2 6 33 33 ALA .806 .961 .839 4 1 5 34 34 LEU .669 .667 .668 4 4 8 35 35 LYS .644 .727 .692 4 5 9 36 36 GLU .870 1.165 1.044 4 5 9 37 37 THR .914 .949 .929 4 3 7 38 38 VAL .861 .761 .820 4 3 7 39 39 ILE .990 .963 .977 4 4 8 40 40 SER 1.105 1.283 1.168 4 2 6 41 41 GLU 1.028 1.309 1.192 4 5 9 42 42 TRP 1.315 1.032 1.120 4 10 14 43 43 PRO 1.640 1.643 1.641 4 3 7 44 44 ARG 1.837 3.387 2.920 4 7 11 45 45 GLU 1.658 4.275 3.373 4 5 9 46 46 LYS 1.104 .994 1.044 4 5 9 47 47 GLU .826 2.000 1.589 4 5 9 48 48 ASN .895 1.659 1.333 4 4 8 49 49 GLY 1.039 .000 1.039 4 0 4 50 50 PRO 1.564 .831 1.301 4 3 7 51 51 LYS .785 1.955 1.548 4 5 9 52 52 THR .603 .691 .642 4 3 7 53 53 VAL .602 1.008 .802 4 3 7 54 54 LYS .543 1.896 1.459 4 5 9 55 55 GLU .363 1.826 1.383 4 5 9 56 56 VAL .286 1.255 .849 4 3 7 57 57 LYS .371 1.270 .978 4 5 9 58 58 LEU .600 1.258 .986 4 4 8 59 59 ILE .452 .713 .597 4 4 8 60 60 SER .696 1.660 1.114 4 2 6 61 61 ALA 1.053 1.100 1.062 4 1 5 62 62 GLY 1.179 .000 1.179 4 0 4 63 63 LYS .825 2.707 2.091 4 5 9 64 64 VAL .883 1.111 .987 4 3 7 65 65 LEU .662 1.288 1.024 4 4 8 66 66 GLU .665 1.376 1.117 4 5 9 67 67 ASN .623 1.751 1.314 4 4 8 68 68 SER .550 .703 .605 4 2 6 69 69 LYS .643 1.668 1.315 4 5 9 70 70 THR .779 1.445 1.114 4 3 7 71 71 VAL .970 1.013 .989 4 3 7 72 72 LYS 1.259 1.688 1.512 4 5 9 73 73 ASP 1.093 1.144 1.119 4 4 8 74 74 TYR 1.049 1.362 1.267 4 8 12 75 75 ARG .762 4.833 3.882 4 7 11 76 76 SER 1.636 2.262 1.868 4 2 6 77 77 PRO 3.125 4.036 3.544 4 3 7 78 78 VAL 3.460 5.261 4.325 4 3 7 79 79 SER 4.664 4.879 4.737 4 2 6 80 80 ASN 4.154 3.971 4.063 4 4 8 81 81 LEU 3.194 5.960 4.781 4 4 8 82 82 ALA 1.978 2.781 2.163 4 1 5 83 83 GLY 1.531 .000 1.531 4 0 4 84 84 ALA .957 1.079 .983 4 1 5 85 85 VAL .382 .722 .554 4 3 7 86 86 THR .360 .406 .380 4 3 7 87 87 THR .322 .528 .423 4 3 7 88 88 MET .164 1.558 1.108 4 4 8 89 89 HIS .201 2.460 1.909 4 6 10 90 90 VAL .182 .275 .227 4 3 7 91 91 ILE .526 .884 .727 4 4 8 92 92 ILE 1.128 1.134 1.131 4 4 8 93 93 GLN .985 2.158 1.738 4 5 9 94 94 ALA 1.259 2.067 1.457 4 1 5 95 95 PRO .732 1.012 .863 4 3 7 96 96 VAL 1.279 1.389 1.327 4 3 7 97 97 THR 2.628 2.822 2.713 4 3 7 98 98 GLU 5.065 6.599 5.966 4 5 9 99 99 LYS 5.486 9.098 7.705 4 5 9 100 100 GLU 3.417 3.818 3.645 4 5 9 101 101 LYS 5.014 7.153 6.435 3 5 8 ENDMDL Model RMS deviations: 1.9216 2.9799 2.4878 403 374 777 MODEL 20 1 1 GLU 4.042 3.602 3.804 4 5 9 2 2 ALA 2.423 3.314 2.625 4 1 5 3 3 GLU 1.068 3.358 2.602 4 5 9 4 4 VAL .722 2.062 1.456 4 3 7 5 5 HIS 1.636 4.845 3.893 4 6 10 6 6 ASN 2.242 4.888 3.803 4 4 8 7 7 GLN 1.793 3.334 2.758 4 5 9 8 8 LEU 1.270 2.382 1.908 4 4 8 9 9 GLU 1.187 2.626 2.111 4 5 9 10 10 ILE 1.143 1.133 1.138 4 4 8 11 11 LYS 1.138 1.225 1.187 4 5 9 12 12 PHE .930 1.129 1.061 4 7 11 13 13 ARG .892 1.080 1.015 4 7 11 14 14 LEU .941 1.367 1.174 4 4 8 15 15 THR 1.085 1.622 1.342 4 3 7 16 16 ASP 1.661 3.060 2.462 4 4 8 17 17 GLY 1.827 .000 1.827 4 0 4 18 18 SER 1.349 1.960 1.579 4 2 6 19 19 ASP 1.339 1.718 1.540 4 4 8 20 20 ILE 1.040 .887 .966 4 4 8 21 21 GLY 1.110 .000 1.110 4 0 4 22 22 PRO 1.231 1.323 1.271 4 3 7 23 23 LYS 1.241 1.920 1.653 4 5 9 24 24 ALA 1.245 1.498 1.300 4 1 5 25 25 PHE 1.165 1.015 1.072 4 7 11 26 26 PRO 1.278 1.247 1.265 4 3 7 27 27 ASP 1.487 3.031 2.387 4 4 8 28 28 ALA 1.499 1.698 1.541 4 1 5 29 29 THR 1.026 .995 1.013 4 3 7 30 30 THR .788 .943 .858 4 3 7 31 31 VAL .785 .891 .832 4 3 7 32 32 SER .728 1.035 .843 4 2 6 33 33 ALA .676 .777 .698 4 1 5 34 34 LEU .672 .767 .721 4 4 8 35 35 LYS .995 1.005 1.001 4 5 9 36 36 GLU .927 .996 .966 4 5 9 37 37 THR .904 .591 .785 4 3 7 38 38 VAL 1.160 1.168 1.163 4 3 7 39 39 ILE 1.242 1.230 1.236 4 4 8 40 40 SER 1.297 .976 1.199 4 2 6 41 41 GLU 1.460 1.804 1.660 4 5 9 42 42 TRP .934 .970 .960 4 10 14 43 43 PRO .735 1.011 .864 4 3 7 44 44 ARG 1.546 3.891 3.241 4 7 11 45 45 GLU 1.908 2.943 2.535 4 5 9 46 46 LYS 1.187 1.695 1.491 4 5 9 47 47 GLU 1.368 1.253 1.305 4 5 9 48 48 ASN 2.401 3.672 3.102 4 4 8 49 49 GLY 1.203 .000 1.203 4 0 4 50 50 PRO 1.060 1.254 1.147 4 3 7 51 51 LYS 1.088 2.769 2.188 4 5 9 52 52 THR 1.013 1.024 1.018 4 3 7 53 53 VAL .849 1.976 1.444 4 3 7 54 54 LYS 1.226 2.664 2.147 4 5 9 55 55 GLU 1.554 2.518 2.144 4 5 9 56 56 VAL .644 1.138 .890 4 3 7 57 57 LYS .504 2.290 1.739 4 5 9 58 58 LEU .351 1.357 .991 4 4 8 59 59 ILE .350 1.084 .805 4 4 8 60 60 SER .375 1.249 .784 4 2 6 61 61 ALA .923 1.130 .968 4 1 5 62 62 GLY .518 .000 .518 4 0 4 63 63 LYS .424 2.639 1.987 4 5 9 64 64 VAL .384 .904 .659 4 3 7 65 65 LEU .465 1.146 .875 4 4 8 66 66 GLU .513 2.062 1.575 4 5 9 67 67 ASN .834 2.291 1.724 4 4 8 68 68 SER .743 .816 .768 4 2 6 69 69 LYS .718 1.846 1.457 4 5 9 70 70 THR .703 1.489 1.110 4 3 7 71 71 VAL .791 1.002 .888 4 3 7 72 72 LYS .960 3.915 2.987 4 5 9 73 73 ASP .850 1.380 1.146 4 4 8 74 74 TYR .769 1.989 1.684 4 8 12 75 75 ARG .705 5.036 4.040 4 7 11 76 76 SER 1.048 2.285 1.573 4 2 6 77 77 PRO 1.668 3.244 2.470 4 3 7 78 78 VAL .815 2.435 1.709 4 3 7 79 79 SER 2.666 4.355 3.326 4 2 6 80 80 ASN 4.723 5.764 5.269 4 4 8 81 81 LEU 4.960 6.012 5.511 4 4 8 82 82 ALA 5.831 7.782 6.270 4 1 5 83 83 GLY 2.848 .000 2.848 4 0 4 84 84 ALA 1.436 1.995 1.564 4 1 5 85 85 VAL .673 1.042 .851 4 3 7 86 86 THR 1.109 1.462 1.272 4 3 7 87 87 THR 1.330 1.311 1.322 4 3 7 88 88 MET 1.234 1.411 1.325 4 4 8 89 89 HIS .624 2.074 1.654 4 6 10 90 90 VAL .472 1.776 1.216 4 3 7 91 91 ILE .449 1.026 .792 4 4 8 92 92 ILE .617 .746 .684 4 4 8 93 93 GLN 1.010 1.281 1.168 4 5 9 94 94 ALA 1.796 3.076 2.115 4 1 5 95 95 PRO 2.106 2.758 2.407 4 3 7 96 96 VAL 3.502 4.281 3.855 4 3 7 97 97 THR 3.389 5.635 4.491 4 3 7 98 98 GLU 2.644 4.863 4.031 4 5 9 99 99 LYS 2.081 6.100 4.753 4 5 9 100 100 GLU 1.043 3.649 2.807 4 5 9 101 101 LYS 2.732 4.557 3.972 3 5 8 ENDMDL Model RMS deviations: 1.6526 2.6942 2.2159 403 374 777 ALL MODELS 1 1 GLU 6.965 8.126 7.632 80 100 180 2 2 ALA 5.709 6.281 5.828 80 20 100 3 3 GLU 4.751 6.954 6.074 80 100 180 4 4 VAL 3.366 3.923 3.615 80 60 140 5 5 HIS 2.676 5.657 4.697 80 120 200 6 6 ASN 1.610 3.551 2.757 80 80 160 7 7 GLN 1.094 2.066 1.704 80 100 180 8 8 LEU .863 1.544 1.251 80 80 160 9 9 GLU .792 1.435 1.193 80 100 180 10 10 ILE .715 .737 .726 80 80 160 11 11 LYS .667 1.124 .948 80 100 180 12 12 PHE .672 1.099 .966 80 140 220 13 13 ARG .731 1.957 1.622 80 140 220 14 14 LEU .864 1.315 1.113 80 80 160 15 15 THR 1.186 1.679 1.419 80 60 140 16 16 ASP 1.370 1.898 1.655 80 80 160 17 17 GLY 1.318 .000 1.318 80 0 80 18 18 SER 1.004 1.394 1.149 80 40 120 19 19 ASP .946 1.422 1.208 80 80 160 20 20 ILE .881 .880 .880 80 80 160 21 21 GLY .990 .000 .990 80 0 80 22 22 PRO .934 .985 .957 80 60 140 23 23 LYS .892 2.171 1.724 80 100 180 24 24 ALA .935 1.020 .953 80 20 100 25 25 PHE .846 1.159 1.056 80 140 220 26 26 PRO .874 .946 .905 80 60 140 27 27 ASP 1.069 1.980 1.591 80 80 160 28 28 ALA 1.133 1.345 1.178 80 20 100 29 29 THR .850 1.043 .937 80 60 140 30 30 THR .783 1.032 .899 80 60 140 31 31 VAL .771 .758 .766 80 60 140 32 32 SER .910 1.301 1.056 80 40 120 33 33 ALA .879 .939 .892 80 20 100 34 34 LEU .832 .817 .824 80 80 160 35 35 LYS .962 1.446 1.254 80 100 180 36 36 GLU .989 1.614 1.372 80 100 180 37 37 THR .922 .912 .918 80 60 140 38 38 VAL .990 1.239 1.104 80 60 140 39 39 ILE 1.094 1.389 1.250 80 80 160 40 40 SER 1.107 1.335 1.188 80 40 120 41 41 GLU 1.079 1.477 1.315 80 100 180 42 42 TRP 1.099 1.232 1.195 80 200 280 43 43 PRO 1.305 1.296 1.301 80 60 140 44 44 ARG 1.810 4.060 3.418 80 140 220 45 45 GLU 1.723 2.945 2.477 80 100 180 46 46 LYS 1.545 3.071 2.510 80 100 180 47 47 GLU 1.824 3.640 2.973 80 100 180 48 48 ASN 2.102 3.778 3.057 80 80 160 49 49 GLY 1.390 .000 1.390 80 0 80 50 50 PRO 1.391 1.560 1.466 80 60 140 51 51 LYS 1.411 2.908 2.363 80 100 180 52 52 THR 1.163 1.395 1.268 80 60 140 53 53 VAL 1.194 1.697 1.431 80 60 140 54 54 LYS 1.227 2.336 1.924 80 100 180 55 55 GLU 1.045 1.969 1.624 80 100 180 56 56 VAL .751 1.235 .988 80 60 140 57 57 LYS .686 1.814 1.428 80 100 180 58 58 LEU .666 1.328 1.051 80 80 160 59 59 ILE .688 .950 .829 80 80 160 60 60 SER .812 1.210 .963 80 40 120 61 61 ALA 1.116 1.199 1.133 80 20 100 62 62 GLY 1.162 .000 1.162 80 0 80 63 63 LYS .943 2.388 1.888 80 100 180 64 64 VAL .890 1.304 1.087 80 60 140 65 65 LEU .801 1.234 1.040 80 80 160 66 66 GLU .874 2.157 1.710 80 100 180 67 67 ASN .949 1.666 1.355 80 80 160 68 68 SER .928 1.185 1.021 80 40 120 69 69 LYS .778 1.494 1.228 80 100 180 70 70 THR .748 1.122 .927 80 60 140 71 71 VAL .825 .901 .859 80 60 140 72 72 LYS .998 2.038 1.658 80 100 180 73 73 ASP 1.130 2.114 1.695 80 80 160 74 74 TYR 1.248 1.879 1.695 80 160 240 75 75 ARG 1.248 3.259 2.707 80 140 220 76 76 SER 1.733 2.548 2.041 80 40 120 77 77 PRO 2.287 2.350 2.314 80 60 140 78 78 VAL 3.226 4.842 3.999 80 60 140 79 79 SER 3.223 4.624 3.749 80 40 120 80 80 ASN 3.223 4.585 3.963 80 80 160 81 81 LEU 2.939 4.649 3.889 80 80 160 82 82 ALA 3.265 4.494 3.545 80 20 100 83 83 GLY 2.399 .000 2.399 80 0 80 84 84 ALA 1.790 2.350 1.915 80 20 100 85 85 VAL 1.265 1.411 1.330 80 60 140 86 86 THR .798 .893 .840 80 60 140 87 87 THR .779 1.048 .904 80 60 140 88 88 MET .630 1.293 1.017 80 80 160 89 89 HIS .619 1.959 1.567 80 120 200 90 90 VAL .691 .876 .776 80 60 140 91 91 ILE .777 1.092 .948 80 80 160 92 92 ILE .931 1.145 1.044 80 80 160 93 93 GLN 1.003 1.817 1.511 80 100 180 94 94 ALA 1.385 1.829 1.484 80 20 100 95 95 PRO 1.684 1.885 1.773 80 60 140 96 96 VAL 2.406 3.338 2.843 80 60 140 97 97 THR 2.972 4.191 3.546 80 60 140 98 98 GLU 3.797 6.088 5.196 80 100 180 99 99 LYS 4.579 6.292 5.596 80 100 180 100 100 GLU 5.960 6.935 6.519 80 100 180 101 101 LYS 6.834 8.741 8.079 60 100 160 ENDMDL Overall RMS deviation: 2.0026 3.0159 2.5413 8060 7480 15540