MODEL 1 1 1 MET 7.818 8.548 8.191 4 4 8 2 2 ALA 6.864 8.224 7.157 4 1 5 3 3 ASP 4.302 3.523 3.932 4 4 8 4 4 THR 2.375 3.846 3.093 4 3 7 5 5 GLY 1.875 .000 1.875 4 0 4 6 6 GLU 1.563 2.760 2.306 4 5 9 7 7 VAL 1.002 1.132 1.060 4 3 7 8 8 GLN 1.020 1.728 1.456 4 5 9 9 9 PHE .767 1.697 1.431 4 7 11 10 10 MET .740 1.235 1.018 4 4 8 11 11 LYS .599 1.534 1.211 4 5 9 12 12 PRO .588 1.024 .804 4 3 7 13 13 PHE .309 2.020 1.622 4 7 11 14 14 ILE .230 .749 .554 4 4 8 15 15 SER .259 .475 .346 4 2 6 16 16 GLU .574 1.012 .846 4 5 9 17 17 LYS .613 1.888 1.466 4 5 9 18 18 SER .596 .959 .737 4 2 6 19 19 SER .584 .971 .736 4 2 6 20 20 LYS .569 1.987 1.529 4 5 9 21 21 SER .706 1.464 1.023 4 2 6 22 22 LEU .938 1.340 1.157 4 4 8 23 23 GLU 1.286 2.648 2.152 4 5 9 24 24 ILE 1.333 1.592 1.468 4 4 8 25 25 PRO 1.426 1.598 1.502 4 3 7 26 26 LEU 1.297 1.289 1.293 4 4 8 27 27 GLY 1.082 .000 1.082 4 0 4 28 28 PHE 1.394 1.030 1.175 4 7 11 29 29 ASN 1.935 3.698 2.951 4 4 8 30 30 GLU 1.839 1.839 1.839 4 5 9 31 31 TYR 1.770 1.775 1.773 4 8 12 32 32 PHE 1.660 2.564 2.278 4 7 11 33 33 PRO .935 1.002 .964 4 3 7 34 34 ALA .924 .963 .932 4 1 5 35 35 PRO .917 .873 .899 4 3 7 36 36 PHE 1.198 2.694 2.267 4 7 11 37 37 PRO 1.073 1.493 1.270 4 3 7 38 38 ILE .930 1.455 1.221 4 4 8 39 39 THR 1.129 1.065 1.102 4 3 7 40 40 VAL 1.074 1.871 1.470 4 3 7 41 41 ASP .937 1.843 1.462 4 4 8 42 42 LEU .860 .759 .811 4 4 8 43 43 LEU .963 1.004 .984 4 4 8 44 44 ASP 1.100 1.403 1.260 4 4 8 45 45 TYR 1.293 4.627 3.851 4 8 12 46 46 SER 1.340 1.655 1.452 4 2 6 47 47 GLY .919 .000 .919 4 0 4 48 48 ARG .847 2.514 2.069 4 7 11 49 49 SER .981 2.337 1.569 4 2 6 50 50 TRP .930 1.546 1.398 4 10 14 51 51 THR .879 1.233 1.045 4 3 7 52 52 VAL .647 1.021 .828 4 3 7 53 53 ARG .550 1.866 1.525 4 7 11 54 54 MET .619 .902 .774 4 4 8 55 55 LYS .616 1.636 1.287 4 5 9 56 56 LYS .511 1.627 1.260 4 5 9 57 57 ARG .155 3.617 2.887 4 7 11 58 58 GLY .464 .000 .464 4 0 4 59 59 GLU .958 2.772 2.162 4 5 9 60 60 LYS .787 2.190 1.714 4 5 9 61 61 VAL .751 1.037 .885 4 3 7 62 62 PHE .576 1.925 1.575 4 7 11 63 63 LEU .629 1.177 .944 4 4 8 64 64 THR .514 1.779 1.228 4 3 7 65 65 VAL .517 1.528 1.074 4 3 7 66 66 GLY .376 .000 .376 4 0 4 67 67 TRP .180 .351 .312 4 10 14 68 68 GLU .424 1.318 1.022 4 5 9 69 69 ASN .574 1.274 .988 4 4 8 70 70 PHE .457 1.526 1.248 4 7 11 71 71 VAL .192 .413 .307 4 3 7 72 72 LYS .579 3.481 2.623 4 5 9 73 73 ASP .879 1.571 1.273 4 4 8 74 74 ASN .816 1.643 1.297 4 4 8 75 75 ASN .676 1.393 1.095 4 4 8 76 76 LEU .471 1.266 .955 4 4 8 77 77 GLU .530 1.702 1.317 4 5 9 78 78 ASP .637 1.826 1.367 4 4 8 79 79 GLY 1.509 .000 1.509 4 0 4 80 80 LYS 1.393 1.262 1.322 4 5 9 81 81 TYR 1.087 2.002 1.751 4 8 12 82 82 LEU .765 .803 .784 4 4 8 83 83 GLN .688 1.155 .975 4 5 9 84 84 PHE .833 1.236 1.107 4 7 11 85 85 ILE .933 1.004 .969 4 4 8 86 86 TYR .925 2.609 2.197 4 8 12 87 87 ASP .959 1.804 1.445 4 4 8 88 88 ARG .976 2.501 2.080 4 7 11 89 89 ASP 1.135 1.044 1.091 4 4 8 90 90 ARG 1.478 3.272 2.758 4 7 11 91 91 THR 1.347 1.343 1.346 4 3 7 92 92 PHE .989 1.764 1.528 4 7 11 93 93 TYR .833 1.385 1.229 4 8 12 94 94 VAL .664 1.009 .830 4 3 7 95 95 ILE .773 .994 .890 4 4 8 96 96 ILE .792 1.995 1.518 4 4 8 97 97 TYR .532 1.382 1.170 4 8 12 98 98 GLY 1.729 .000 1.729 4 0 4 99 99 HIS 2.878 4.485 3.922 4 6 10 100 100 ASN 3.603 3.598 3.601 4 4 8 101 101 MET 4.147 5.418 4.825 4 4 8 102 102 CYS 3.544 4.120 3.785 3 2 5 ENDMDL Model RMS deviations: 1.6247 2.2880 1.9970 407 440 847 MODEL 2 1 1 MET 4.160 1.912 3.237 4 4 8 2 2 ALA 4.222 5.994 4.630 4 1 5 3 3 ASP 3.444 1.223 2.584 4 4 8 4 4 THR 4.164 5.635 4.850 4 3 7 5 5 GLY 1.730 .000 1.730 4 0 4 6 6 GLU 1.531 2.743 2.285 4 5 9 7 7 VAL .668 .974 .813 4 3 7 8 8 GLN 1.079 2.017 1.667 4 5 9 9 9 PHE 1.227 2.359 2.022 4 7 11 10 10 MET 1.060 2.538 1.945 4 4 8 11 11 LYS .946 1.657 1.387 4 5 9 12 12 PRO 1.018 1.223 1.111 4 3 7 13 13 PHE 1.163 2.179 1.874 4 7 11 14 14 ILE 1.020 1.202 1.115 4 4 8 15 15 SER 1.115 1.062 1.097 4 2 6 16 16 GLU 1.046 1.035 1.040 4 5 9 17 17 LYS 1.211 1.784 1.556 4 5 9 18 18 SER 1.190 2.244 1.620 4 2 6 19 19 SER 1.192 1.497 1.301 4 2 6 20 20 LYS .739 2.756 2.112 4 5 9 21 21 SER .665 .827 .723 4 2 6 22 22 LEU .522 1.449 1.089 4 4 8 23 23 GLU .818 2.132 1.680 4 5 9 24 24 ILE .772 .729 .751 4 4 8 25 25 PRO .917 1.251 1.073 4 3 7 26 26 LEU .677 1.173 .958 4 4 8 27 27 GLY .730 .000 .730 4 0 4 28 28 PHE .705 .844 .796 4 7 11 29 29 ASN .459 1.248 .941 4 4 8 30 30 GLU .914 1.163 1.059 4 5 9 31 31 TYR 1.014 2.073 1.791 4 8 12 32 32 PHE .448 .886 .756 4 7 11 33 33 PRO .744 .937 .832 4 3 7 34 34 ALA .894 .703 .859 4 1 5 35 35 PRO 1.079 1.181 1.124 4 3 7 36 36 PHE .937 .941 .939 4 7 11 37 37 PRO .887 1.065 .967 4 3 7 38 38 ILE .929 1.128 1.033 4 4 8 39 39 THR .919 1.579 1.245 4 3 7 40 40 VAL .695 1.341 1.023 4 3 7 41 41 ASP .636 1.538 1.177 4 4 8 42 42 LEU .599 .441 .526 4 4 8 43 43 LEU .748 1.693 1.309 4 4 8 44 44 ASP .946 1.337 1.158 4 4 8 45 45 TYR 1.556 2.709 2.387 4 8 12 46 46 SER 1.783 2.277 1.961 4 2 6 47 47 GLY .781 .000 .781 4 0 4 48 48 ARG .594 2.466 2.000 4 7 11 49 49 SER .320 .481 .381 4 2 6 50 50 TRP .452 .748 .676 4 10 14 51 51 THR .409 .490 .445 4 3 7 52 52 VAL .492 .909 .702 4 3 7 53 53 ARG .476 2.190 1.770 4 7 11 54 54 MET .412 1.432 1.053 4 4 8 55 55 LYS .514 .839 .713 4 5 9 56 56 LYS .510 1.461 1.141 4 5 9 57 57 ARG .474 1.370 1.130 4 7 11 58 58 GLY .512 .000 .512 4 0 4 59 59 GLU .676 2.108 1.634 4 5 9 60 60 LYS .701 .940 .842 4 5 9 61 61 VAL .680 1.735 1.247 4 3 7 62 62 PHE .543 2.362 1.912 4 7 11 63 63 LEU .743 1.461 1.159 4 4 8 64 64 THR .528 1.536 1.082 4 3 7 65 65 VAL .588 1.566 1.117 4 3 7 66 66 GLY .642 .000 .642 4 0 4 67 67 TRP .416 .560 .523 4 10 14 68 68 GLU .404 .813 .663 4 5 9 69 69 ASN .352 .975 .733 4 4 8 70 70 PHE .301 .477 .422 4 7 11 71 71 VAL .459 .507 .480 4 3 7 72 72 LYS .596 1.824 1.416 4 5 9 73 73 ASP .602 1.037 .848 4 4 8 74 74 ASN .435 1.570 1.152 4 4 8 75 75 ASN .654 1.316 1.039 4 4 8 76 76 LEU .863 1.467 1.203 4 4 8 77 77 GLU .909 1.266 1.121 4 5 9 78 78 ASP .862 1.453 1.195 4 4 8 79 79 GLY .778 .000 .778 4 0 4 80 80 LYS .694 1.457 1.180 4 5 9 81 81 TYR .915 1.414 1.269 4 8 12 82 82 LEU .815 1.421 1.158 4 4 8 83 83 GLN .788 1.320 1.115 4 5 9 84 84 PHE .750 1.120 1.001 4 7 11 85 85 ILE .543 .427 .488 4 4 8 86 86 TYR .778 2.138 1.802 4 8 12 87 87 ASP 1.083 1.763 1.463 4 4 8 88 88 ARG 1.132 2.343 1.990 4 7 11 89 89 ASP .556 1.612 1.206 4 4 8 90 90 ARG 1.136 3.442 2.830 4 7 11 91 91 THR .741 1.759 1.281 4 3 7 92 92 PHE .435 1.021 .856 4 7 11 93 93 TYR .468 1.373 1.153 4 8 12 94 94 VAL .608 .883 .738 4 3 7 95 95 ILE .724 .719 .722 4 4 8 96 96 ILE .543 1.288 .989 4 4 8 97 97 TYR .697 1.512 1.299 4 8 12 98 98 GLY 2.716 .000 2.716 4 0 4 99 99 HIS 4.418 7.167 6.215 4 6 10 100 100 ASN 4.642 5.819 5.263 4 4 8 101 101 MET 5.423 4.770 5.107 4 4 8 102 102 CYS 6.092 6.871 6.415 3 2 5 ENDMDL Model RMS deviations: 1.5166 2.0581 1.8182 407 440 847 MODEL 3 1 1 MET 4.108 2.688 3.471 4 4 8 2 2 ALA 4.216 5.949 4.615 4 1 5 3 3 ASP 2.496 2.089 2.301 4 4 8 4 4 THR 2.640 4.508 3.563 4 3 7 5 5 GLY 1.082 .000 1.082 4 0 4 6 6 GLU 1.144 1.455 1.326 4 5 9 7 7 VAL .742 1.012 .868 4 3 7 8 8 GLN .488 1.686 1.298 4 5 9 9 9 PHE .590 1.869 1.533 4 7 11 10 10 MET .790 1.237 1.038 4 4 8 11 11 LYS 1.124 1.907 1.607 4 5 9 12 12 PRO .960 1.246 1.092 4 3 7 13 13 PHE .785 2.872 2.340 4 7 11 14 14 ILE .681 .744 .713 4 4 8 15 15 SER .942 1.558 1.183 4 2 6 16 16 GLU .941 1.686 1.405 4 5 9 17 17 LYS .577 1.795 1.392 4 5 9 18 18 SER .728 1.887 1.241 4 2 6 19 19 SER .730 1.269 .944 4 2 6 20 20 LYS .823 2.609 2.021 4 5 9 21 21 SER .230 1.045 .632 4 2 6 22 22 LEU .258 .897 .660 4 4 8 23 23 GLU .434 1.273 .992 4 5 9 24 24 ILE .561 .754 .664 4 4 8 25 25 PRO .914 .907 .911 4 3 7 26 26 LEU 1.070 1.237 1.156 4 4 8 27 27 GLY 1.126 .000 1.126 4 0 4 28 28 PHE 1.237 1.590 1.472 4 7 11 29 29 ASN 1.229 1.277 1.253 4 4 8 30 30 GLU 1.035 1.410 1.257 4 5 9 31 31 TYR .785 1.127 1.026 4 8 12 32 32 PHE .853 1.729 1.472 4 7 11 33 33 PRO .629 .659 .642 4 3 7 34 34 ALA .586 .615 .592 4 1 5 35 35 PRO .569 .523 .550 4 3 7 36 36 PHE .480 1.723 1.404 4 7 11 37 37 PRO .506 .746 .620 4 3 7 38 38 ILE .341 .940 .707 4 4 8 39 39 THR .114 .421 .289 4 3 7 40 40 VAL .307 .905 .636 4 3 7 41 41 ASP .342 1.240 .910 4 4 8 42 42 LEU .315 .217 .270 4 4 8 43 43 LEU .475 .895 .716 4 4 8 44 44 ASP .372 .752 .593 4 4 8 45 45 TYR .476 2.976 2.446 4 8 12 46 46 SER .391 .623 .481 4 2 6 47 47 GLY .801 .000 .801 4 0 4 48 48 ARG .723 .801 .774 4 7 11 49 49 SER .744 .995 .836 4 2 6 50 50 TRP .354 .625 .561 4 10 14 51 51 THR .374 .493 .429 4 3 7 52 52 VAL .271 .736 .524 4 3 7 53 53 ARG .616 1.898 1.559 4 7 11 54 54 MET .545 1.491 1.123 4 4 8 55 55 LYS .415 2.108 1.596 4 5 9 56 56 LYS .325 1.329 1.014 4 5 9 57 57 ARG .650 2.336 1.904 4 7 11 58 58 GLY 1.020 .000 1.020 4 0 4 59 59 GLU 1.095 1.942 1.621 4 5 9 60 60 LYS .757 2.262 1.760 4 5 9 61 61 VAL .628 1.365 1.012 4 3 7 62 62 PHE .397 1.247 1.023 4 7 11 63 63 LEU .444 1.031 .794 4 4 8 64 64 THR .697 1.157 .922 4 3 7 65 65 VAL .230 1.262 .844 4 3 7 66 66 GLY .208 .000 .208 4 0 4 67 67 TRP .148 .369 .321 4 10 14 68 68 GLU .172 .900 .681 4 5 9 69 69 ASN .164 .545 .403 4 4 8 70 70 PHE .263 .841 .689 4 7 11 71 71 VAL .365 .276 .330 4 3 7 72 72 LYS .245 2.852 2.132 4 5 9 73 73 ASP .338 .855 .650 4 4 8 74 74 ASN .883 1.082 .988 4 4 8 75 75 ASN 1.013 1.330 1.182 4 4 8 76 76 LEU .776 1.618 1.269 4 4 8 77 77 GLU .472 1.254 .986 4 5 9 78 78 ASP .477 1.572 1.162 4 4 8 79 79 GLY .736 .000 .736 4 0 4 80 80 LYS .679 1.116 .947 4 5 9 81 81 TYR .561 1.647 1.383 4 8 12 82 82 LEU .654 1.478 1.143 4 4 8 83 83 GLN .693 1.961 1.533 4 5 9 84 84 PHE .511 1.032 .879 4 7 11 85 85 ILE .404 .852 .667 4 4 8 86 86 TYR .453 3.254 2.670 4 8 12 87 87 ASP 1.115 1.325 1.225 4 4 8 88 88 ARG 1.020 2.094 1.780 4 7 11 89 89 ASP .989 2.188 1.698 4 4 8 90 90 ARG .812 2.750 2.248 4 7 11 91 91 THR .882 2.203 1.589 4 3 7 92 92 PHE .447 1.251 1.034 4 7 11 93 93 TYR .318 1.458 1.204 4 8 12 94 94 VAL .366 .755 .567 4 3 7 95 95 ILE .663 1.165 .948 4 4 8 96 96 ILE 1.030 1.665 1.384 4 4 8 97 97 TYR 1.300 1.855 1.690 4 8 12 98 98 GLY 2.646 .000 2.646 4 0 4 99 99 HIS 4.377 8.247 6.962 4 6 10 100 100 ASN 4.533 7.487 6.189 4 4 8 101 101 MET 3.900 6.495 5.357 4 4 8 102 102 CYS 3.879 3.209 3.626 3 2 5 ENDMDL Model RMS deviations: 1.2793 2.1448 1.7822 407 440 847 MODEL 4 1 1 MET 4.399 4.766 4.586 4 4 8 2 2 ALA 3.678 4.768 3.920 4 1 5 3 3 ASP 2.075 3.078 2.625 4 4 8 4 4 THR 2.477 4.290 3.375 4 3 7 5 5 GLY 1.186 .000 1.186 4 0 4 6 6 GLU 1.151 2.606 2.088 4 5 9 7 7 VAL .662 .540 .612 4 3 7 8 8 GLN .406 .860 .696 4 5 9 9 9 PHE .361 1.176 .963 4 7 11 10 10 MET .417 .953 .736 4 4 8 11 11 LYS .296 1.068 .820 4 5 9 12 12 PRO .440 .736 .586 4 3 7 13 13 PHE .763 1.723 1.449 4 7 11 14 14 ILE .746 1.125 .955 4 4 8 15 15 SER .782 1.285 .979 4 2 6 16 16 GLU .730 2.794 2.139 4 5 9 17 17 LYS .571 1.668 1.300 4 5 9 18 18 SER .257 1.224 .737 4 2 6 19 19 SER .401 .997 .662 4 2 6 20 20 LYS .865 1.678 1.377 4 5 9 21 21 SER .460 .730 .564 4 2 6 22 22 LEU .421 .814 .648 4 4 8 23 23 GLU .574 1.428 1.131 4 5 9 24 24 ILE .856 .961 .910 4 4 8 25 25 PRO 1.030 .945 .994 4 3 7 26 26 LEU 1.022 1.126 1.076 4 4 8 27 27 GLY 1.037 .000 1.037 4 0 4 28 28 PHE .960 1.618 1.414 4 7 11 29 29 ASN .876 1.368 1.149 4 4 8 30 30 GLU 1.135 1.647 1.442 4 5 9 31 31 TYR 1.222 1.702 1.559 4 8 12 32 32 PHE 1.326 1.576 1.490 4 7 11 33 33 PRO 1.512 1.711 1.600 4 3 7 34 34 ALA 1.104 1.269 1.139 4 1 5 35 35 PRO .911 1.665 1.289 4 3 7 36 36 PHE .662 1.851 1.530 4 7 11 37 37 PRO .598 .678 .634 4 3 7 38 38 ILE .582 .794 .696 4 4 8 39 39 THR .328 .433 .377 4 3 7 40 40 VAL .230 1.075 .725 4 3 7 41 41 ASP .111 1.067 .759 4 4 8 42 42 LEU .196 .335 .274 4 4 8 43 43 LEU .337 .406 .373 4 4 8 44 44 ASP .743 1.345 1.087 4 4 8 45 45 TYR 1.110 2.268 1.960 4 8 12 46 46 SER 1.007 1.272 1.103 4 2 6 47 47 GLY .756 .000 .756 4 0 4 48 48 ARG .393 2.188 1.761 4 7 11 49 49 SER .234 .331 .270 4 2 6 50 50 TRP .271 .942 .810 4 10 14 51 51 THR .350 .408 .376 4 3 7 52 52 VAL .394 .740 .568 4 3 7 53 53 ARG .417 .930 .783 4 7 11 54 54 MET .606 .472 .543 4 4 8 55 55 LYS .608 1.247 1.014 4 5 9 56 56 LYS .998 1.667 1.409 4 5 9 57 57 ARG .929 4.489 3.625 4 7 11 58 58 GLY .977 .000 .977 4 0 4 59 59 GLU .875 2.448 1.916 4 5 9 60 60 LYS .516 1.231 .980 4 5 9 61 61 VAL .437 .486 .459 4 3 7 62 62 PHE .815 2.689 2.201 4 7 11 63 63 LEU .746 1.320 1.072 4 4 8 64 64 THR .484 .680 .576 4 3 7 65 65 VAL .581 1.282 .947 4 3 7 66 66 GLY .578 .000 .578 4 0 4 67 67 TRP .518 .631 .601 4 10 14 68 68 GLU .753 1.053 .932 4 5 9 69 69 ASN .768 .971 .876 4 4 8 70 70 PHE .762 .832 .808 4 7 11 71 71 VAL .922 .943 .931 4 3 7 72 72 LYS 1.116 2.123 1.748 4 5 9 73 73 ASP 1.277 1.377 1.328 4 4 8 74 74 ASN 1.340 1.310 1.325 4 4 8 75 75 ASN 1.231 1.567 1.409 4 4 8 76 76 LEU .922 1.283 1.117 4 4 8 77 77 GLU 1.131 1.983 1.660 4 5 9 78 78 ASP 1.507 2.272 1.928 4 4 8 79 79 GLY 2.050 .000 2.050 4 0 4 80 80 LYS 1.306 1.535 1.438 4 5 9 81 81 TYR .697 3.476 2.866 4 8 12 82 82 LEU .480 1.083 .838 4 4 8 83 83 GLN .604 1.107 .918 4 5 9 84 84 PHE .656 .987 .881 4 7 11 85 85 ILE .864 1.896 1.474 4 4 8 86 86 TYR 1.524 3.168 2.732 4 8 12 87 87 ASP 1.995 2.278 2.141 4 4 8 88 88 ARG 1.359 1.294 1.318 4 7 11 89 89 ASP 1.064 .952 1.010 4 4 8 90 90 ARG .644 2.781 2.252 4 7 11 91 91 THR .497 1.136 .833 4 3 7 92 92 PHE .303 1.361 1.101 4 7 11 93 93 TYR .283 1.123 .932 4 8 12 94 94 VAL .264 1.351 .907 4 3 7 95 95 ILE .588 .818 .712 4 4 8 96 96 ILE 1.162 1.245 1.204 4 4 8 97 97 TYR .837 1.565 1.366 4 8 12 98 98 GLY 2.091 .000 2.091 4 0 4 99 99 HIS 4.485 8.063 6.859 4 6 10 100 100 ASN 2.946 4.876 4.028 4 4 8 101 101 MET 2.505 5.543 4.301 4 4 8 102 102 CYS 5.442 6.243 5.776 3 2 5 ENDMDL Model RMS deviations: 1.3089 2.1686 1.8073 407 440 847 MODEL 5 1 1 MET 1.560 4.069 3.082 4 4 8 2 2 ALA 3.096 4.442 3.408 4 1 5 3 3 ASP 2.636 5.163 4.099 4 4 8 4 4 THR 1.452 1.907 1.662 4 3 7 5 5 GLY 1.497 .000 1.497 4 0 4 6 6 GLU 1.471 1.200 1.327 4 5 9 7 7 VAL .469 .758 .610 4 3 7 8 8 GLN .456 1.043 .835 4 5 9 9 9 PHE .577 2.574 2.083 4 7 11 10 10 MET .889 1.193 1.052 4 4 8 11 11 LYS .982 1.846 1.524 4 5 9 12 12 PRO 1.236 2.374 1.813 4 3 7 13 13 PHE .511 2.011 1.634 4 7 11 14 14 ILE .301 .582 .463 4 4 8 15 15 SER .416 .419 .417 4 2 6 16 16 GLU .227 1.947 1.459 4 5 9 17 17 LYS .255 1.700 1.278 4 5 9 18 18 SER .389 .539 .444 4 2 6 19 19 SER .444 .906 .636 4 2 6 20 20 LYS .233 2.833 2.118 4 5 9 21 21 SER .349 .789 .537 4 2 6 22 22 LEU .407 1.060 .803 4 4 8 23 23 GLU .971 1.736 1.447 4 5 9 24 24 ILE 1.195 1.139 1.167 4 4 8 25 25 PRO 1.541 2.254 1.880 4 3 7 26 26 LEU 1.129 1.546 1.354 4 4 8 27 27 GLY 1.460 .000 1.460 4 0 4 28 28 PHE 1.401 2.390 2.085 4 7 11 29 29 ASN .897 1.161 1.038 4 4 8 30 30 GLU 1.366 2.062 1.786 4 5 9 31 31 TYR 1.238 1.175 1.196 4 8 12 32 32 PHE 1.095 1.337 1.254 4 7 11 33 33 PRO 1.141 1.067 1.110 4 3 7 34 34 ALA 1.311 1.335 1.315 4 1 5 35 35 PRO 1.380 1.560 1.460 4 3 7 36 36 PHE .860 1.474 1.285 4 7 11 37 37 PRO .784 .817 .798 4 3 7 38 38 ILE .472 .997 .780 4 4 8 39 39 THR .299 .724 .525 4 3 7 40 40 VAL .233 .875 .599 4 3 7 41 41 ASP .091 1.114 .790 4 4 8 42 42 LEU .202 .336 .277 4 4 8 43 43 LEU .281 .485 .396 4 4 8 44 44 ASP .261 .789 .588 4 4 8 45 45 TYR .441 3.706 3.037 4 8 12 46 46 SER 1.058 1.035 1.050 4 2 6 47 47 GLY .652 .000 .652 4 0 4 48 48 ARG .570 3.415 2.746 4 7 11 49 49 SER .472 .499 .481 4 2 6 50 50 TRP .246 .587 .513 4 10 14 51 51 THR .217 .232 .224 4 3 7 52 52 VAL .142 .778 .521 4 3 7 53 53 ARG .218 3.212 2.566 4 7 11 54 54 MET .272 .680 .518 4 4 8 55 55 LYS .344 2.348 1.765 4 5 9 56 56 LYS .330 1.212 .930 4 5 9 57 57 ARG .199 1.067 .859 4 7 11 58 58 GLY .645 .000 .645 4 0 4 59 59 GLU 1.177 3.468 2.702 4 5 9 60 60 LYS .249 3.080 2.302 4 5 9 61 61 VAL .430 .691 .557 4 3 7 62 62 PHE .431 2.038 1.646 4 7 11 63 63 LEU .502 1.223 .935 4 4 8 64 64 THR .614 .971 .787 4 3 7 65 65 VAL .791 1.533 1.168 4 3 7 66 66 GLY .532 .000 .532 4 0 4 67 67 TRP .580 .570 .573 4 10 14 68 68 GLU .439 1.451 1.120 4 5 9 69 69 ASN .416 .830 .656 4 4 8 70 70 PHE .378 1.495 1.214 4 7 11 71 71 VAL .383 .481 .428 4 3 7 72 72 LYS .432 2.711 2.041 4 5 9 73 73 ASP .459 .979 .764 4 4 8 74 74 ASN .742 .933 .843 4 4 8 75 75 ASN .641 1.238 .985 4 4 8 76 76 LEU .391 .611 .513 4 4 8 77 77 GLU .578 1.244 1.004 4 5 9 78 78 ASP .728 .939 .840 4 4 8 79 79 GLY .608 .000 .608 4 0 4 80 80 LYS .630 .803 .732 4 5 9 81 81 TYR .454 2.180 1.799 4 8 12 82 82 LEU .384 2.348 1.683 4 4 8 83 83 GLN .284 1.063 .815 4 5 9 84 84 PHE .282 1.143 .928 4 7 11 85 85 ILE .626 .574 .601 4 4 8 86 86 TYR .995 3.837 3.185 4 8 12 87 87 ASP 1.231 1.864 1.579 4 4 8 88 88 ARG 1.595 2.685 2.348 4 7 11 89 89 ASP 1.367 1.095 1.238 4 4 8 90 90 ARG .632 3.756 3.020 4 7 11 91 91 THR .366 1.387 .949 4 3 7 92 92 PHE .250 1.153 .932 4 7 11 93 93 TYR .399 1.062 .898 4 8 12 94 94 VAL .515 1.348 .965 4 3 7 95 95 ILE .378 .697 .561 4 4 8 96 96 ILE .269 1.100 .801 4 4 8 97 97 TYR .600 1.232 1.064 4 8 12 98 98 GLY 2.224 .000 2.224 4 0 4 99 99 HIS 2.216 2.673 2.501 4 6 10 100 100 ASN 2.746 4.381 3.656 4 4 8 101 101 MET 2.760 3.900 3.379 4 4 8 102 102 CYS 3.954 3.719 3.861 3 2 5 ENDMDL Model RMS deviations: 1.0401 2.0142 1.6209 407 440 847 MODEL 6 1 1 MET 4.190 3.911 4.053 4 4 8 2 2 ALA 3.291 4.752 3.631 4 1 5 3 3 ASP 2.222 3.176 2.741 4 4 8 4 4 THR 2.935 5.018 3.964 4 3 7 5 5 GLY 1.547 .000 1.547 4 0 4 6 6 GLU .956 1.607 1.357 4 5 9 7 7 VAL 1.011 1.368 1.178 4 3 7 8 8 GLN 1.102 2.345 1.896 4 5 9 9 9 PHE .934 3.358 2.738 4 7 11 10 10 MET .801 2.587 1.915 4 4 8 11 11 LYS .618 2.239 1.719 4 5 9 12 12 PRO .785 .711 .754 4 3 7 13 13 PHE 1.046 2.004 1.719 4 7 11 14 14 ILE .978 1.562 1.303 4 4 8 15 15 SER .347 .515 .411 4 2 6 16 16 GLU 1.048 1.880 1.565 4 5 9 17 17 LYS 1.219 1.303 1.266 4 5 9 18 18 SER .930 1.788 1.282 4 2 6 19 19 SER .297 1.114 .687 4 2 6 20 20 LYS .313 2.995 2.242 4 5 9 21 21 SER .339 1.214 .754 4 2 6 22 22 LEU .589 1.787 1.330 4 4 8 23 23 GLU .734 2.563 1.972 4 5 9 24 24 ILE .870 .958 .915 4 4 8 25 25 PRO 1.202 1.478 1.327 4 3 7 26 26 LEU 1.033 1.523 1.302 4 4 8 27 27 GLY 1.206 .000 1.206 4 0 4 28 28 PHE 1.070 1.389 1.282 4 7 11 29 29 ASN 1.009 1.388 1.213 4 4 8 30 30 GLU 1.070 1.517 1.337 4 5 9 31 31 TYR 1.089 1.371 1.284 4 8 12 32 32 PHE 1.370 1.692 1.582 4 7 11 33 33 PRO 1.709 2.599 2.136 4 3 7 34 34 ALA .876 .233 .790 4 1 5 35 35 PRO .647 .802 .717 4 3 7 36 36 PHE .541 1.065 .910 4 7 11 37 37 PRO .612 .782 .690 4 3 7 38 38 ILE .663 .823 .747 4 4 8 39 39 THR .550 .633 .587 4 3 7 40 40 VAL .435 1.079 .779 4 3 7 41 41 ASP .593 2.205 1.615 4 4 8 42 42 LEU .591 .444 .523 4 4 8 43 43 LEU .788 .787 .788 4 4 8 44 44 ASP .816 1.297 1.084 4 4 8 45 45 TYR .705 3.237 2.674 4 8 12 46 46 SER .780 1.027 .870 4 2 6 47 47 GLY 1.068 .000 1.068 4 0 4 48 48 ARG .832 1.714 1.457 4 7 11 49 49 SER .765 .729 .753 4 2 6 50 50 TRP .491 .554 .537 4 10 14 51 51 THR .181 .290 .234 4 3 7 52 52 VAL .187 .807 .547 4 3 7 53 53 ARG .400 2.740 2.199 4 7 11 54 54 MET 1.014 1.305 1.168 4 4 8 55 55 LYS 1.063 2.318 1.867 4 5 9 56 56 LYS .716 1.523 1.232 4 5 9 57 57 ARG .872 2.991 2.443 4 7 11 58 58 GLY .847 .000 .847 4 0 4 59 59 GLU .786 2.516 1.947 4 5 9 60 60 LYS .864 1.671 1.372 4 5 9 61 61 VAL 1.007 1.230 1.108 4 3 7 62 62 PHE .730 1.863 1.550 4 7 11 63 63 LEU .559 1.682 1.254 4 4 8 64 64 THR .796 .584 .713 4 3 7 65 65 VAL .952 1.815 1.389 4 3 7 66 66 GLY .765 .000 .765 4 0 4 67 67 TRP .816 .969 .928 4 10 14 68 68 GLU .744 1.363 1.130 4 5 9 69 69 ASN .695 .951 .833 4 4 8 70 70 PHE .478 .653 .596 4 7 11 71 71 VAL .872 .886 .878 4 3 7 72 72 LYS 1.131 4.377 3.348 4 5 9 73 73 ASP .687 .952 .830 4 4 8 74 74 ASN .423 1.396 1.031 4 4 8 75 75 ASN .573 1.037 .837 4 4 8 76 76 LEU .538 1.731 1.282 4 4 8 77 77 GLU .543 2.008 1.540 4 5 9 78 78 ASP .717 1.838 1.395 4 4 8 79 79 GLY .742 .000 .742 4 0 4 80 80 LYS .701 1.938 1.519 4 5 9 81 81 TYR .665 1.330 1.152 4 8 12 82 82 LEU .686 1.149 .946 4 4 8 83 83 GLN .684 2.103 1.632 4 5 9 84 84 PHE .580 1.476 1.229 4 7 11 85 85 ILE .583 .504 .545 4 4 8 86 86 TYR .607 2.903 2.396 4 8 12 87 87 ASP 1.196 1.793 1.524 4 4 8 88 88 ARG 1.791 3.221 2.787 4 7 11 89 89 ASP 1.942 2.523 2.251 4 4 8 90 90 ARG 1.417 2.940 2.496 4 7 11 91 91 THR 1.059 1.695 1.368 4 3 7 92 92 PHE .740 .936 .870 4 7 11 93 93 TYR .533 .996 .870 4 8 12 94 94 VAL .648 .998 .816 4 3 7 95 95 ILE .646 .953 .814 4 4 8 96 96 ILE .594 1.278 .996 4 4 8 97 97 TYR .520 .819 .733 4 8 12 98 98 GLY 1.017 .000 1.017 4 0 4 99 99 HIS 2.286 5.143 4.238 4 6 10 100 100 ASN 3.323 3.983 3.668 4 4 8 101 101 MET 4.334 6.167 5.330 4 4 8 102 102 CYS 6.290 6.546 6.394 3 2 5 ENDMDL Model RMS deviations: 1.3233 2.1703 1.8134 407 440 847 MODEL 7 1 1 MET 7.437 10.831 9.290 4 4 8 2 2 ALA 5.547 6.122 5.667 4 1 5 3 3 ASP 2.490 2.324 2.408 4 4 8 4 4 THR 2.262 4.293 3.289 4 3 7 5 5 GLY 1.763 .000 1.763 4 0 4 6 6 GLU 1.734 2.225 2.022 4 5 9 7 7 VAL 1.208 1.675 1.427 4 3 7 8 8 GLN .915 1.538 1.299 4 5 9 9 9 PHE .526 1.109 .940 4 7 11 10 10 MET .436 2.812 2.012 4 4 8 11 11 LYS .506 .885 .741 4 5 9 12 12 PRO .835 .736 .794 4 3 7 13 13 PHE .907 1.843 1.569 4 7 11 14 14 ILE .902 1.810 1.430 4 4 8 15 15 SER 1.337 1.432 1.370 4 2 6 16 16 GLU 1.665 3.401 2.767 4 5 9 17 17 LYS 1.111 1.737 1.492 4 5 9 18 18 SER 1.336 1.904 1.548 4 2 6 19 19 SER 1.588 2.112 1.780 4 2 6 20 20 LYS .989 1.698 1.427 4 5 9 21 21 SER .462 1.404 .894 4 2 6 22 22 LEU .700 1.087 .914 4 4 8 23 23 GLU .426 1.906 1.449 4 5 9 24 24 ILE .943 1.078 1.013 4 4 8 25 25 PRO 1.197 1.307 1.246 4 3 7 26 26 LEU 1.253 1.868 1.590 4 4 8 27 27 GLY 1.113 .000 1.113 4 0 4 28 28 PHE .673 1.201 1.040 4 7 11 29 29 ASN 1.057 1.625 1.371 4 4 8 30 30 GLU 1.331 3.633 2.850 4 5 9 31 31 TYR 1.124 1.510 1.393 4 8 12 32 32 PHE 1.175 1.456 1.361 4 7 11 33 33 PRO .816 .824 .820 4 3 7 34 34 ALA .742 1.091 .824 4 1 5 35 35 PRO 1.058 1.502 1.268 4 3 7 36 36 PHE 1.137 1.888 1.655 4 7 11 37 37 PRO .907 .884 .897 4 3 7 38 38 ILE .876 .930 .904 4 4 8 39 39 THR .590 .735 .656 4 3 7 40 40 VAL .652 1.007 .823 4 3 7 41 41 ASP .557 1.256 .972 4 4 8 42 42 LEU .488 .447 .468 4 4 8 43 43 LEU .460 .215 .359 4 4 8 44 44 ASP .676 1.003 .856 4 4 8 45 45 TYR .731 2.798 2.323 4 8 12 46 46 SER .877 1.601 1.169 4 2 6 47 47 GLY .737 .000 .737 4 0 4 48 48 ARG .687 1.837 1.523 4 7 11 49 49 SER .720 .685 .709 4 2 6 50 50 TRP .678 1.011 .928 4 10 14 51 51 THR .689 .746 .714 4 3 7 52 52 VAL .443 .819 .632 4 3 7 53 53 ARG .392 1.770 1.432 4 7 11 54 54 MET .354 .886 .675 4 4 8 55 55 LYS .575 1.481 1.169 4 5 9 56 56 LYS 1.765 2.128 1.975 4 5 9 57 57 ARG 2.099 2.915 2.647 4 7 11 58 58 GLY 2.994 .000 2.994 4 0 4 59 59 GLU 2.053 1.538 1.786 4 5 9 60 60 LYS 1.200 1.448 1.343 4 5 9 61 61 VAL .861 .918 .886 4 3 7 62 62 PHE 1.110 2.867 2.383 4 7 11 63 63 LEU 1.002 1.601 1.335 4 4 8 64 64 THR .538 1.940 1.334 4 3 7 65 65 VAL .395 1.470 1.008 4 3 7 66 66 GLY .332 .000 .332 4 0 4 67 67 TRP .266 .433 .393 4 10 14 68 68 GLU .143 1.283 .961 4 5 9 69 69 ASN .242 .731 .544 4 4 8 70 70 PHE .326 .862 .715 4 7 11 71 71 VAL .268 .288 .277 4 3 7 72 72 LYS .419 2.286 1.726 4 5 9 73 73 ASP .497 1.959 1.429 4 4 8 74 74 ASN .508 1.652 1.222 4 4 8 75 75 ASN .612 .965 .808 4 4 8 76 76 LEU .540 1.382 1.049 4 4 8 77 77 GLU .163 2.119 1.583 4 5 9 78 78 ASP .303 1.118 .819 4 4 8 79 79 GLY .599 .000 .599 4 0 4 80 80 LYS .597 1.121 .926 4 5 9 81 81 TYR .537 1.085 .939 4 8 12 82 82 LEU .508 .764 .649 4 4 8 83 83 GLN .492 1.875 1.436 4 5 9 84 84 PHE .639 .978 .870 4 7 11 85 85 ILE .734 .791 .763 4 4 8 86 86 TYR .643 2.990 2.469 4 8 12 87 87 ASP 1.189 1.610 1.415 4 4 8 88 88 ARG 2.507 3.240 2.994 4 7 11 89 89 ASP 1.472 3.021 2.376 4 4 8 90 90 ARG .978 3.070 2.519 4 7 11 91 91 THR .620 1.607 1.152 4 3 7 92 92 PHE .299 1.045 .853 4 7 11 93 93 TYR .464 .911 .791 4 8 12 94 94 VAL .649 .927 .780 4 3 7 95 95 ILE .497 1.144 .882 4 4 8 96 96 ILE .408 1.075 .813 4 4 8 97 97 TYR .844 1.222 1.111 4 8 12 98 98 GLY 2.702 .000 2.702 4 0 4 99 99 HIS 3.922 5.879 5.186 4 6 10 100 100 ASN 2.531 4.794 3.833 4 4 8 101 101 MET 1.635 5.796 4.259 4 4 8 102 102 CYS 3.911 3.545 3.769 3 2 5 ENDMDL Model RMS deviations: 1.5046 2.2851 1.9495 407 440 847 MODEL 8 1 1 MET 7.592 10.896 9.391 4 4 8 2 2 ALA 4.257 4.151 4.236 4 1 5 3 3 ASP 3.199 4.558 3.938 4 4 8 4 4 THR 2.604 4.400 3.489 4 3 7 5 5 GLY 1.878 .000 1.878 4 0 4 6 6 GLU 1.440 1.584 1.521 4 5 9 7 7 VAL 1.034 1.198 1.107 4 3 7 8 8 GLN .947 1.358 1.193 4 5 9 9 9 PHE .765 1.509 1.289 4 7 11 10 10 MET .799 1.874 1.441 4 4 8 11 11 LYS .778 1.050 .939 4 5 9 12 12 PRO .891 1.111 .991 4 3 7 13 13 PHE .809 3.232 2.624 4 7 11 14 14 ILE .876 1.225 1.065 4 4 8 15 15 SER .748 .719 .738 4 2 6 16 16 GLU .799 2.158 1.694 4 5 9 17 17 LYS .856 2.504 1.951 4 5 9 18 18 SER .640 1.138 .840 4 2 6 19 19 SER .730 1.637 1.117 4 2 6 20 20 LYS .748 1.662 1.336 4 5 9 21 21 SER .684 1.229 .903 4 2 6 22 22 LEU .629 1.069 .877 4 4 8 23 23 GLU .637 1.154 .959 4 5 9 24 24 ILE .620 .915 .782 4 4 8 25 25 PRO .601 .322 .501 4 3 7 26 26 LEU .936 1.950 1.530 4 4 8 27 27 GLY 1.051 .000 1.051 4 0 4 28 28 PHE .913 1.269 1.152 4 7 11 29 29 ASN .811 .686 .751 4 4 8 30 30 GLU .948 1.342 1.183 4 5 9 31 31 TYR 1.170 1.258 1.230 4 8 12 32 32 PHE 1.209 1.202 1.205 4 7 11 33 33 PRO .932 .918 .926 4 3 7 34 34 ALA 1.102 .909 1.067 4 1 5 35 35 PRO 1.189 1.626 1.393 4 3 7 36 36 PHE .927 2.115 1.778 4 7 11 37 37 PRO .793 .796 .794 4 3 7 38 38 ILE .761 1.119 .957 4 4 8 39 39 THR .586 1.287 .952 4 3 7 40 40 VAL .534 .972 .754 4 3 7 41 41 ASP .366 1.117 .831 4 4 8 42 42 LEU .274 .392 .338 4 4 8 43 43 LEU .445 .397 .422 4 4 8 44 44 ASP .731 1.020 .887 4 4 8 45 45 TYR 1.580 2.726 2.406 4 8 12 46 46 SER 1.876 2.001 1.918 4 2 6 47 47 GLY 1.470 .000 1.470 4 0 4 48 48 ARG 1.078 2.916 2.415 4 7 11 49 49 SER .786 .851 .808 4 2 6 50 50 TRP .414 .792 .705 4 10 14 51 51 THR .432 .595 .509 4 3 7 52 52 VAL .249 1.319 .884 4 3 7 53 53 ARG .240 1.509 1.212 4 7 11 54 54 MET .382 1.263 .933 4 4 8 55 55 LYS .487 1.973 1.506 4 5 9 56 56 LYS .830 2.031 1.612 4 5 9 57 57 ARG .757 1.727 1.451 4 7 11 58 58 GLY .372 .000 .372 4 0 4 59 59 GLU .601 1.497 1.185 4 5 9 60 60 LYS 1.077 2.084 1.711 4 5 9 61 61 VAL .371 1.462 .997 4 3 7 62 62 PHE .546 1.495 1.237 4 7 11 63 63 LEU .596 1.083 .874 4 4 8 64 64 THR .284 .573 .432 4 3 7 65 65 VAL .188 1.078 .720 4 3 7 66 66 GLY .145 .000 .145 4 0 4 67 67 TRP .175 .173 .173 4 10 14 68 68 GLU .210 1.390 1.045 4 5 9 69 69 ASN .252 1.188 .859 4 4 8 70 70 PHE .261 .855 .700 4 7 11 71 71 VAL .294 .325 .308 4 3 7 72 72 LYS .372 2.253 1.697 4 5 9 73 73 ASP .302 1.051 .773 4 4 8 74 74 ASN .344 1.132 .836 4 4 8 75 75 ASN .453 1.257 .945 4 4 8 76 76 LEU .583 1.340 1.033 4 4 8 77 77 GLU .815 1.450 1.210 4 5 9 78 78 ASP .880 1.159 1.029 4 4 8 79 79 GLY 1.036 .000 1.036 4 0 4 80 80 LYS .843 1.028 .950 4 5 9 81 81 TYR .898 1.333 1.206 4 8 12 82 82 LEU .789 1.144 .983 4 4 8 83 83 GLN .760 1.339 1.119 4 5 9 84 84 PHE .694 .991 .894 4 7 11 85 85 ILE .911 1.318 1.133 4 4 8 86 86 TYR 1.134 2.942 2.490 4 8 12 87 87 ASP 1.530 2.513 2.080 4 4 8 88 88 ARG 1.583 1.418 1.480 4 7 11 89 89 ASP 1.187 1.624 1.422 4 4 8 90 90 ARG 1.001 1.425 1.288 4 7 11 91 91 THR .583 1.139 .866 4 3 7 92 92 PHE .361 .911 .759 4 7 11 93 93 TYR .515 1.429 1.204 4 8 12 94 94 VAL .546 .893 .716 4 3 7 95 95 ILE .721 1.701 1.307 4 4 8 96 96 ILE .694 1.152 .951 4 4 8 97 97 TYR .541 2.017 1.676 4 8 12 98 98 GLY 1.708 .000 1.708 4 0 4 99 99 HIS 2.044 5.339 4.333 4 6 10 100 100 ASN 2.788 4.141 3.530 4 4 8 101 101 MET 4.079 4.645 4.371 4 4 8 102 102 CYS 5.124 6.393 5.666 3 2 5 ENDMDL Model RMS deviations: 1.4320 2.1537 1.8426 407 440 847 MODEL 9 1 1 MET 2.570 4.631 3.745 4 4 8 2 2 ALA 4.053 5.909 4.486 4 1 5 3 3 ASP 3.042 5.388 4.375 4 4 8 4 4 THR 1.944 2.575 2.237 4 3 7 5 5 GLY 1.595 .000 1.595 4 0 4 6 6 GLU 1.310 1.040 1.167 4 5 9 7 7 VAL .640 1.140 .889 4 3 7 8 8 GLN .680 1.020 .885 4 5 9 9 9 PHE .529 1.504 1.242 4 7 11 10 10 MET .411 .921 .713 4 4 8 11 11 LYS .427 1.511 1.161 4 5 9 12 12 PRO .420 .862 .648 4 3 7 13 13 PHE .560 2.033 1.656 4 7 11 14 14 ILE .441 .582 .516 4 4 8 15 15 SER .838 .889 .856 4 2 6 16 16 GLU .795 2.093 1.648 4 5 9 17 17 LYS .633 3.491 2.636 4 5 9 18 18 SER .716 1.460 1.026 4 2 6 19 19 SER .398 1.310 .823 4 2 6 20 20 LYS .204 1.910 1.430 4 5 9 21 21 SER .245 1.409 .837 4 2 6 22 22 LEU .358 1.025 .768 4 4 8 23 23 GLU .490 1.942 1.484 4 5 9 24 24 ILE .410 .580 .502 4 4 8 25 25 PRO .350 .411 .377 4 3 7 26 26 LEU .405 2.149 1.547 4 4 8 27 27 GLY .477 .000 .477 4 0 4 28 28 PHE .431 1.257 1.036 4 7 11 29 29 ASN .353 .883 .673 4 4 8 30 30 GLU .517 1.969 1.508 4 5 9 31 31 TYR .666 1.305 1.133 4 8 12 32 32 PHE .644 .907 .821 4 7 11 33 33 PRO .647 .841 .736 4 3 7 34 34 ALA .458 .986 .602 4 1 5 35 35 PRO .406 .963 .701 4 3 7 36 36 PHE .697 2.558 2.083 4 7 11 37 37 PRO .485 .597 .536 4 3 7 38 38 ILE .249 .496 .392 4 4 8 39 39 THR .263 .375 .316 4 3 7 40 40 VAL .167 1.110 .737 4 3 7 41 41 ASP .317 1.018 .754 4 4 8 42 42 LEU .389 .965 .736 4 4 8 43 43 LEU .391 .443 .418 4 4 8 44 44 ASP .673 1.449 1.129 4 4 8 45 45 TYR .965 3.469 2.887 4 8 12 46 46 SER .984 1.554 1.205 4 2 6 47 47 GLY .769 .000 .769 4 0 4 48 48 ARG .665 1.589 1.330 4 7 11 49 49 SER .514 .404 .480 4 2 6 50 50 TRP .382 1.032 .895 4 10 14 51 51 THR .170 .330 .251 4 3 7 52 52 VAL .152 1.336 .882 4 3 7 53 53 ARG .461 .986 .834 4 7 11 54 54 MET .480 .637 .564 4 4 8 55 55 LYS .361 1.716 1.301 4 5 9 56 56 LYS .345 .817 .651 4 5 9 57 57 ARG 1.086 2.305 1.952 4 7 11 58 58 GLY 1.809 .000 1.809 4 0 4 59 59 GLU 1.146 1.388 1.286 4 5 9 60 60 LYS .571 1.511 1.189 4 5 9 61 61 VAL .448 .758 .601 4 3 7 62 62 PHE .645 1.001 .888 4 7 11 63 63 LEU .772 1.329 1.087 4 4 8 64 64 THR .895 .881 .889 4 3 7 65 65 VAL 1.093 1.685 1.378 4 3 7 66 66 GLY .949 .000 .949 4 0 4 67 67 TRP .543 .483 .501 4 10 14 68 68 GLU .408 1.223 .951 4 5 9 69 69 ASN .550 .513 .532 4 4 8 70 70 PHE .415 .892 .754 4 7 11 71 71 VAL .429 .556 .487 4 3 7 72 72 LYS .933 3.171 2.444 4 5 9 73 73 ASP 1.108 1.575 1.362 4 4 8 74 74 ASN .653 1.129 .922 4 4 8 75 75 ASN .359 1.501 1.091 4 4 8 76 76 LEU .356 .613 .502 4 4 8 77 77 GLU .254 2.342 1.754 4 5 9 78 78 ASP .325 .948 .708 4 4 8 79 79 GLY .286 .000 .286 4 0 4 80 80 LYS .495 1.053 .851 4 5 9 81 81 TYR .977 1.256 1.171 4 8 12 82 82 LEU .965 1.514 1.270 4 4 8 83 83 GLN .664 1.168 .977 4 5 9 84 84 PHE .674 1.282 1.101 4 7 11 85 85 ILE .677 .838 .762 4 4 8 86 86 TYR .935 3.039 2.539 4 8 12 87 87 ASP 1.790 2.103 1.953 4 4 8 88 88 ARG 1.334 2.541 2.181 4 7 11 89 89 ASP .484 .661 .579 4 4 8 90 90 ARG .539 3.625 2.910 4 7 11 91 91 THR .506 .784 .640 4 3 7 92 92 PHE .548 1.581 1.304 4 7 11 93 93 TYR .406 .835 .721 4 8 12 94 94 VAL .504 1.702 1.177 4 3 7 95 95 ILE .672 .893 .790 4 4 8 96 96 ILE 1.208 1.137 1.173 4 4 8 97 97 TYR 2.264 1.217 1.642 4 8 12 98 98 GLY 3.746 .000 3.746 4 0 4 99 99 HIS 3.959 6.641 5.721 4 6 10 100 100 ASN 2.089 3.863 3.105 4 4 8 101 101 MET 4.748 7.698 6.395 4 4 8 102 102 CYS 4.791 5.392 5.040 3 2 5 ENDMDL Model RMS deviations: 1.2547 2.1015 1.7466 407 440 847 MODEL 10 1 1 MET 4.854 4.958 4.906 4 4 8 2 2 ALA 6.670 8.282 7.022 4 1 5 3 3 ASP 4.893 6.080 5.519 4 4 8 4 4 THR 2.617 4.198 3.386 4 3 7 5 5 GLY 1.221 .000 1.221 4 0 4 6 6 GLU 1.446 2.025 1.791 4 5 9 7 7 VAL .653 .752 .697 4 3 7 8 8 GLN .687 .762 .730 4 5 9 9 9 PHE .551 3.775 3.030 4 7 11 10 10 MET .495 .943 .753 4 4 8 11 11 LYS .585 1.113 .916 4 5 9 12 12 PRO 1.015 1.596 1.296 4 3 7 13 13 PHE .537 2.007 1.633 4 7 11 14 14 ILE 1.000 2.876 2.153 4 4 8 15 15 SER .897 1.080 .962 4 2 6 16 16 GLU .867 1.194 1.061 4 5 9 17 17 LYS .760 2.057 1.615 4 5 9 18 18 SER .605 .673 .629 4 2 6 19 19 SER .696 1.373 .975 4 2 6 20 20 LYS .950 1.944 1.581 4 5 9 21 21 SER .569 .612 .583 4 2 6 22 22 LEU .458 .888 .707 4 4 8 23 23 GLU 1.234 2.730 2.195 4 5 9 24 24 ILE 1.422 1.140 1.289 4 4 8 25 25 PRO 1.908 2.600 2.231 4 3 7 26 26 LEU 1.394 1.559 1.479 4 4 8 27 27 GLY 1.421 .000 1.421 4 0 4 28 28 PHE 1.457 1.654 1.585 4 7 11 29 29 ASN 1.408 1.508 1.459 4 4 8 30 30 GLU 1.268 1.448 1.371 4 5 9 31 31 TYR 1.338 1.684 1.577 4 8 12 32 32 PHE 1.094 1.613 1.446 4 7 11 33 33 PRO 1.607 1.865 1.723 4 3 7 34 34 ALA 1.804 1.881 1.820 4 1 5 35 35 PRO 2.185 2.854 2.494 4 3 7 36 36 PHE 1.782 1.778 1.779 4 7 11 37 37 PRO 1.628 1.673 1.647 4 3 7 38 38 ILE 1.375 1.708 1.550 4 4 8 39 39 THR 1.238 1.599 1.404 4 3 7 40 40 VAL 1.009 1.471 1.228 4 3 7 41 41 ASP .815 1.693 1.329 4 4 8 42 42 LEU .713 .468 .603 4 4 8 43 43 LEU .969 1.345 1.172 4 4 8 44 44 ASP 1.398 1.223 1.313 4 4 8 45 45 TYR 1.950 4.109 3.539 4 8 12 46 46 SER 1.801 1.203 1.626 4 2 6 47 47 GLY 1.537 .000 1.537 4 0 4 48 48 ARG .822 1.041 .967 4 7 11 49 49 SER .674 .775 .709 4 2 6 50 50 TRP .710 .907 .855 4 10 14 51 51 THR .884 .888 .886 4 3 7 52 52 VAL .792 1.574 1.192 4 3 7 53 53 ARG .670 1.668 1.390 4 7 11 54 54 MET .800 1.169 1.002 4 4 8 55 55 LYS .607 1.722 1.346 4 5 9 56 56 LYS .736 .790 .767 4 5 9 57 57 ARG .964 1.476 1.313 4 7 11 58 58 GLY 1.733 .000 1.733 4 0 4 59 59 GLU 2.234 4.204 3.469 4 5 9 60 60 LYS 1.219 2.386 1.955 4 5 9 61 61 VAL .753 .868 .804 4 3 7 62 62 PHE .486 1.523 1.250 4 7 11 63 63 LEU .498 1.438 1.076 4 4 8 64 64 THR .811 .819 .814 4 3 7 65 65 VAL 1.296 2.410 1.857 4 3 7 66 66 GLY 1.275 .000 1.275 4 0 4 67 67 TRP .638 .462 .518 4 10 14 68 68 GLU .651 2.826 2.151 4 5 9 69 69 ASN .596 .766 .687 4 4 8 70 70 PHE .487 .499 .495 4 7 11 71 71 VAL .571 .731 .644 4 3 7 72 72 LYS .925 2.276 1.805 4 5 9 73 73 ASP 1.059 1.488 1.291 4 4 8 74 74 ASN .946 1.305 1.139 4 4 8 75 75 ASN .901 1.040 .973 4 4 8 76 76 LEU .744 2.075 1.558 4 4 8 77 77 GLU .631 1.323 1.072 4 5 9 78 78 ASP .572 .904 .756 4 4 8 79 79 GLY .475 .000 .475 4 0 4 80 80 LYS .649 1.607 1.273 4 5 9 81 81 TYR .601 1.501 1.273 4 8 12 82 82 LEU .511 1.362 1.029 4 4 8 83 83 GLN .411 1.251 .972 4 5 9 84 84 PHE .487 1.356 1.121 4 7 11 85 85 ILE .369 .585 .489 4 4 8 86 86 TYR .392 1.999 1.648 4 8 12 87 87 ASP .806 1.444 1.169 4 4 8 88 88 ARG .892 1.404 1.243 4 7 11 89 89 ASP .940 2.728 2.041 4 4 8 90 90 ARG .539 2.468 1.996 4 7 11 91 91 THR .457 1.403 .982 4 3 7 92 92 PHE .282 .857 .705 4 7 11 93 93 TYR .411 1.535 1.275 4 8 12 94 94 VAL .593 1.682 1.189 4 3 7 95 95 ILE .503 1.162 .895 4 4 8 96 96 ILE .482 2.007 1.459 4 4 8 97 97 TYR .427 .819 .713 4 8 12 98 98 GLY 1.594 .000 1.594 4 0 4 99 99 HIS 5.122 8.483 7.326 4 6 10 100 100 ASN 7.722 6.930 7.337 4 4 8 101 101 MET 7.316 7.688 7.504 4 4 8 102 102 CYS 5.846 6.978 6.323 3 2 5 ENDMDL Model RMS deviations: 1.8965 2.4404 2.1959 407 440 847 MODEL 11 1 1 MET 10.295 10.419 10.357 4 4 8 2 2 ALA 8.989 10.548 9.322 4 1 5 3 3 ASP 4.786 4.603 4.695 4 4 8 4 4 THR 2.543 4.508 3.522 4 3 7 5 5 GLY 1.924 .000 1.924 4 0 4 6 6 GLU 1.432 2.036 1.792 4 5 9 7 7 VAL 1.079 .700 .936 4 3 7 8 8 GLN 1.342 1.992 1.734 4 5 9 9 9 PHE 1.166 1.642 1.486 4 7 11 10 10 MET 1.480 2.791 2.234 4 4 8 11 11 LYS 1.226 1.959 1.674 4 5 9 12 12 PRO 1.285 1.611 1.434 4 3 7 13 13 PHE 1.024 3.690 3.008 4 7 11 14 14 ILE .958 .829 .895 4 4 8 15 15 SER 1.190 1.328 1.238 4 2 6 16 16 GLU 1.026 .793 .904 4 5 9 17 17 LYS 1.007 1.558 1.341 4 5 9 18 18 SER .648 1.743 1.137 4 2 6 19 19 SER .519 .701 .586 4 2 6 20 20 LYS .634 1.654 1.303 4 5 9 21 21 SER .731 1.316 .966 4 2 6 22 22 LEU .995 1.623 1.346 4 4 8 23 23 GLU 1.203 2.232 1.847 4 5 9 24 24 ILE 1.034 1.043 1.038 4 4 8 25 25 PRO 1.053 1.071 1.061 4 3 7 26 26 LEU .798 1.125 .975 4 4 8 27 27 GLY .645 .000 .645 4 0 4 28 28 PHE .758 1.270 1.111 4 7 11 29 29 ASN .675 2.860 2.078 4 4 8 30 30 GLU .678 1.167 .980 4 5 9 31 31 TYR .647 1.234 1.074 4 8 12 32 32 PHE .464 1.387 1.141 4 7 11 33 33 PRO .865 1.306 1.076 4 3 7 34 34 ALA .702 .655 .693 4 1 5 35 35 PRO .891 1.617 1.255 4 3 7 36 36 PHE 1.288 3.171 2.647 4 7 11 37 37 PRO .715 .721 .717 4 3 7 38 38 ILE .207 .440 .344 4 4 8 39 39 THR .182 .408 .301 4 3 7 40 40 VAL .174 1.608 1.061 4 3 7 41 41 ASP .533 1.465 1.102 4 4 8 42 42 LEU .651 .548 .602 4 4 8 43 43 LEU .831 1.544 1.240 4 4 8 44 44 ASP 1.106 1.514 1.326 4 4 8 45 45 TYR 1.504 2.651 2.332 4 8 12 46 46 SER 1.605 1.991 1.743 4 2 6 47 47 GLY .818 .000 .818 4 0 4 48 48 ARG 1.137 2.169 1.861 4 7 11 49 49 SER .955 1.298 1.081 4 2 6 50 50 TRP .619 1.227 1.088 4 10 14 51 51 THR .478 .408 .449 4 3 7 52 52 VAL .319 1.472 .993 4 3 7 53 53 ARG .404 2.467 1.983 4 7 11 54 54 MET .563 .853 .723 4 4 8 55 55 LYS .566 1.197 .968 4 5 9 56 56 LYS .616 1.601 1.262 4 5 9 57 57 ARG 1.091 1.652 1.473 4 7 11 58 58 GLY 1.500 .000 1.500 4 0 4 59 59 GLU 1.220 1.293 1.261 4 5 9 60 60 LYS 1.104 1.380 1.265 4 5 9 61 61 VAL .799 1.069 .924 4 3 7 62 62 PHE .703 2.036 1.679 4 7 11 63 63 LEU .568 1.164 .916 4 4 8 64 64 THR .427 .781 .604 4 3 7 65 65 VAL .675 1.259 .970 4 3 7 66 66 GLY .578 .000 .578 4 0 4 67 67 TRP .274 .506 .452 4 10 14 68 68 GLU .675 1.487 1.196 4 5 9 69 69 ASN .699 1.200 .982 4 4 8 70 70 PHE .313 .691 .583 4 7 11 71 71 VAL .402 .516 .454 4 3 7 72 72 LYS .501 2.525 1.912 4 5 9 73 73 ASP .346 2.755 1.964 4 4 8 74 74 ASN .660 1.066 .887 4 4 8 75 75 ASN .883 1.571 1.274 4 4 8 76 76 LEU .595 1.321 1.024 4 4 8 77 77 GLU .722 2.001 1.567 4 5 9 78 78 ASP 1.001 1.172 1.090 4 4 8 79 79 GLY 1.115 .000 1.115 4 0 4 80 80 LYS .908 1.055 .992 4 5 9 81 81 TYR .818 1.656 1.432 4 8 12 82 82 LEU .801 .920 .862 4 4 8 83 83 GLN .944 1.960 1.591 4 5 9 84 84 PHE 1.078 1.267 1.202 4 7 11 85 85 ILE 1.101 1.463 1.295 4 4 8 86 86 TYR 1.020 3.163 2.649 4 8 12 87 87 ASP 1.397 2.505 2.028 4 4 8 88 88 ARG 2.210 2.498 2.397 4 7 11 89 89 ASP 1.998 2.366 2.190 4 4 8 90 90 ARG 1.305 2.286 1.986 4 7 11 91 91 THR 1.655 2.078 1.848 4 3 7 92 92 PHE 1.174 2.270 1.944 4 7 11 93 93 TYR .934 1.820 1.581 4 8 12 94 94 VAL .698 1.422 1.070 4 3 7 95 95 ILE .771 1.242 1.034 4 4 8 96 96 ILE .660 1.760 1.329 4 4 8 97 97 TYR .678 1.361 1.178 4 8 12 98 98 GLY 1.646 .000 1.646 4 0 4 99 99 HIS 1.920 2.766 2.463 4 6 10 100 100 ASN 2.733 3.879 3.355 4 4 8 101 101 MET 5.222 6.305 5.789 4 4 8 102 102 CYS 6.838 8.323 7.467 3 2 5 ENDMDL Model RMS deviations: 1.9317 2.3342 2.1503 407 440 847 MODEL 12 1 1 MET 3.104 4.631 3.942 4 4 8 2 2 ALA 2.558 3.970 2.896 4 1 5 3 3 ASP 2.931 4.812 3.984 4 4 8 4 4 THR 2.067 3.518 2.783 4 3 7 5 5 GLY 1.752 .000 1.752 4 0 4 6 6 GLU 1.266 1.504 1.403 4 5 9 7 7 VAL 1.042 1.104 1.069 4 3 7 8 8 GLN .946 1.472 1.265 4 5 9 9 9 PHE .905 1.921 1.627 4 7 11 10 10 MET .935 1.392 1.186 4 4 8 11 11 LYS .942 1.480 1.269 4 5 9 12 12 PRO .803 1.116 .950 4 3 7 13 13 PHE .647 2.117 1.733 4 7 11 14 14 ILE .399 .963 .737 4 4 8 15 15 SER 1.021 2.186 1.512 4 2 6 16 16 GLU .768 2.473 1.913 4 5 9 17 17 LYS .330 1.213 .931 4 5 9 18 18 SER .665 1.165 .865 4 2 6 19 19 SER .836 .989 .890 4 2 6 20 20 LYS .608 3.047 2.307 4 5 9 21 21 SER .448 1.043 .705 4 2 6 22 22 LEU .568 1.604 1.203 4 4 8 23 23 GLU .574 1.816 1.407 4 5 9 24 24 ILE .859 1.209 1.049 4 4 8 25 25 PRO .863 1.442 1.148 4 3 7 26 26 LEU .630 1.848 1.380 4 4 8 27 27 GLY .367 .000 .367 4 0 4 28 28 PHE .277 1.288 1.041 4 7 11 29 29 ASN .525 .386 .461 4 4 8 30 30 GLU .841 2.318 1.817 4 5 9 31 31 TYR .682 1.062 .952 4 8 12 32 32 PHE .731 1.332 1.150 4 7 11 33 33 PRO 1.051 1.163 1.100 4 3 7 34 34 ALA 1.135 1.059 1.120 4 1 5 35 35 PRO 1.076 1.381 1.216 4 3 7 36 36 PHE .684 1.634 1.367 4 7 11 37 37 PRO .457 .662 .554 4 3 7 38 38 ILE .373 .489 .435 4 4 8 39 39 THR .594 1.541 1.104 4 3 7 40 40 VAL .808 1.067 .928 4 3 7 41 41 ASP .804 1.489 1.197 4 4 8 42 42 LEU .637 .898 .779 4 4 8 43 43 LEU .716 .638 .678 4 4 8 44 44 ASP .665 1.775 1.340 4 4 8 45 45 TYR .930 2.696 2.266 4 8 12 46 46 SER 1.617 2.059 1.777 4 2 6 47 47 GLY 1.008 .000 1.008 4 0 4 48 48 ARG .480 2.303 1.860 4 7 11 49 49 SER .631 1.024 .784 4 2 6 50 50 TRP 1.125 1.530 1.426 4 10 14 51 51 THR 1.416 1.721 1.554 4 3 7 52 52 VAL 1.010 1.570 1.280 4 3 7 53 53 ARG .819 1.061 .980 4 7 11 54 54 MET .915 1.280 1.112 4 4 8 55 55 LYS .761 2.488 1.922 4 5 9 56 56 LYS 1.443 1.606 1.536 4 5 9 57 57 ARG 2.026 2.012 2.017 4 7 11 58 58 GLY 2.967 .000 2.967 4 0 4 59 59 GLU 2.727 4.017 3.503 4 5 9 60 60 LYS 1.892 3.995 3.234 4 5 9 61 61 VAL .872 1.109 .981 4 3 7 62 62 PHE .521 2.068 1.679 4 7 11 63 63 LEU .778 1.444 1.160 4 4 8 64 64 THR .632 .663 .646 4 3 7 65 65 VAL .588 1.004 .793 4 3 7 66 66 GLY .570 .000 .570 4 0 4 67 67 TRP .545 .598 .583 4 10 14 68 68 GLU .432 1.475 1.136 4 5 9 69 69 ASN .533 .807 .684 4 4 8 70 70 PHE .638 1.126 .978 4 7 11 71 71 VAL .518 .544 .530 4 3 7 72 72 LYS .413 1.651 1.261 4 5 9 73 73 ASP .434 1.087 .828 4 4 8 74 74 ASN 1.067 1.324 1.202 4 4 8 75 75 ASN 1.162 1.373 1.272 4 4 8 76 76 LEU .903 1.170 1.045 4 4 8 77 77 GLU .692 1.936 1.515 4 5 9 78 78 ASP .512 1.119 .870 4 4 8 79 79 GLY .670 .000 .670 4 0 4 80 80 LYS .647 .886 .789 4 5 9 81 81 TYR .594 1.033 .910 4 8 12 82 82 LEU .636 1.188 .953 4 4 8 83 83 GLN .834 1.579 1.302 4 5 9 84 84 PHE 1.085 1.485 1.353 4 7 11 85 85 ILE 1.068 1.696 1.417 4 4 8 86 86 TYR 1.295 2.190 1.938 4 8 12 87 87 ASP 1.547 2.036 1.808 4 4 8 88 88 ARG .767 3.509 2.837 4 7 11 89 89 ASP .687 .942 .825 4 4 8 90 90 ARG .652 2.008 1.650 4 7 11 91 91 THR .985 1.984 1.497 4 3 7 92 92 PHE .666 1.519 1.276 4 7 11 93 93 TYR .692 5.290 4.337 4 8 12 94 94 VAL .898 1.130 1.004 4 3 7 95 95 ILE .992 1.779 1.440 4 4 8 96 96 ILE .709 .743 .726 4 4 8 97 97 TYR .598 1.191 1.032 4 8 12 98 98 GLY 1.339 .000 1.339 4 0 4 99 99 HIS 2.693 4.708 4.025 4 6 10 100 100 ASN 4.477 7.212 6.002 4 4 8 101 101 MET 6.890 9.022 8.027 4 4 8 102 102 CYS 8.671 10.392 9.397 3 2 5 ENDMDL Model RMS deviations: 1.5638 2.4053 2.0447 407 440 847 MODEL 13 1 1 MET 2.357 4.288 3.460 4 4 8 2 2 ALA 4.587 6.158 4.941 4 1 5 3 3 ASP 3.216 5.505 4.508 4 4 8 4 4 THR 1.624 2.738 2.173 4 3 7 5 5 GLY 1.149 .000 1.149 4 0 4 6 6 GLU .496 .915 .758 4 5 9 7 7 VAL .516 .388 .465 4 3 7 8 8 GLN .621 1.807 1.409 4 5 9 9 9 PHE .715 1.676 1.405 4 7 11 10 10 MET .657 1.408 1.098 4 4 8 11 11 LYS .782 1.306 1.104 4 5 9 12 12 PRO .482 .309 .417 4 3 7 13 13 PHE .685 1.985 1.636 4 7 11 14 14 ILE .448 1.329 .992 4 4 8 15 15 SER .930 2.433 1.597 4 2 6 16 16 GLU .676 1.536 1.231 4 5 9 17 17 LYS .671 1.820 1.428 4 5 9 18 18 SER .944 1.433 1.130 4 2 6 19 19 SER 1.027 1.994 1.424 4 2 6 20 20 LYS .718 2.874 2.195 4 5 9 21 21 SER .540 .632 .573 4 2 6 22 22 LEU .667 1.406 1.100 4 4 8 23 23 GLU 1.071 2.798 2.204 4 5 9 24 24 ILE .979 1.139 1.062 4 4 8 25 25 PRO .999 1.397 1.186 4 3 7 26 26 LEU .951 1.211 1.089 4 4 8 27 27 GLY 1.036 .000 1.036 4 0 4 28 28 PHE .983 1.522 1.351 4 7 11 29 29 ASN 1.107 1.894 1.551 4 4 8 30 30 GLU 1.027 1.040 1.035 4 5 9 31 31 TYR 1.294 2.246 1.980 4 8 12 32 32 PHE 1.200 1.500 1.398 4 7 11 33 33 PRO 1.235 1.285 1.257 4 3 7 34 34 ALA 1.010 1.140 1.037 4 1 5 35 35 PRO .825 1.353 1.083 4 3 7 36 36 PHE .354 1.375 1.117 4 7 11 37 37 PRO .413 .358 .390 4 3 7 38 38 ILE .515 .899 .733 4 4 8 39 39 THR .473 1.578 1.093 4 3 7 40 40 VAL .443 1.148 .823 4 3 7 41 41 ASP .384 1.698 1.231 4 4 8 42 42 LEU .362 .401 .382 4 4 8 43 43 LEU .421 .403 .412 4 4 8 44 44 ASP .656 1.109 .911 4 4 8 45 45 TYR 1.152 4.053 3.375 4 8 12 46 46 SER 1.063 1.334 1.160 4 2 6 47 47 GLY 1.221 .000 1.221 4 0 4 48 48 ARG .837 2.794 2.285 4 7 11 49 49 SER .546 .378 .496 4 2 6 50 50 TRP .529 .838 .762 4 10 14 51 51 THR .687 .814 .744 4 3 7 52 52 VAL .629 1.163 .898 4 3 7 53 53 ARG .724 2.757 2.242 4 7 11 54 54 MET .702 .866 .788 4 4 8 55 55 LYS .662 2.218 1.711 4 5 9 56 56 LYS .837 .818 .827 4 5 9 57 57 ARG .840 2.534 2.084 4 7 11 58 58 GLY 1.718 .000 1.718 4 0 4 59 59 GLU 1.958 5.653 4.411 4 5 9 60 60 LYS 1.195 2.268 1.869 4 5 9 61 61 VAL .943 1.172 1.047 4 3 7 62 62 PHE .697 1.887 1.563 4 7 11 63 63 LEU .422 .795 .636 4 4 8 64 64 THR .292 .648 .478 4 3 7 65 65 VAL .889 1.835 1.377 4 3 7 66 66 GLY .741 .000 .741 4 0 4 67 67 TRP .339 .311 .319 4 10 14 68 68 GLU .654 1.149 .961 4 5 9 69 69 ASN .667 .753 .711 4 4 8 70 70 PHE .615 .749 .703 4 7 11 71 71 VAL .648 .554 .610 4 3 7 72 72 LYS .742 .955 .867 4 5 9 73 73 ASP 1.128 1.637 1.405 4 4 8 74 74 ASN 1.283 1.223 1.253 4 4 8 75 75 ASN 1.207 1.590 1.412 4 4 8 76 76 LEU .882 1.313 1.119 4 4 8 77 77 GLU .886 1.515 1.274 4 5 9 78 78 ASP .879 1.228 1.068 4 4 8 79 79 GLY .847 .000 .847 4 0 4 80 80 LYS .798 1.103 .980 4 5 9 81 81 TYR .464 .978 .842 4 8 12 82 82 LEU .441 .860 .684 4 4 8 83 83 GLN .508 1.441 1.126 4 5 9 84 84 PHE .707 1.067 .952 4 7 11 85 85 ILE .562 .650 .608 4 4 8 86 86 TYR .526 1.542 1.295 4 8 12 87 87 ASP .838 1.761 1.379 4 4 8 88 88 ARG 1.444 2.680 2.309 4 7 11 89 89 ASP 1.066 1.593 1.356 4 4 8 90 90 ARG .249 2.349 1.880 4 7 11 91 91 THR .427 .925 .686 4 3 7 92 92 PHE .155 .848 .683 4 7 11 93 93 TYR .271 .790 .664 4 8 12 94 94 VAL .384 .831 .617 4 3 7 95 95 ILE .350 1.027 .767 4 4 8 96 96 ILE .642 1.413 1.097 4 4 8 97 97 TYR 1.208 1.348 1.303 4 8 12 98 98 GLY 2.546 .000 2.546 4 0 4 99 99 HIS 2.887 3.777 3.449 4 6 10 100 100 ASN 4.579 5.404 5.008 4 4 8 101 101 MET 4.566 6.327 5.517 4 4 8 102 102 CYS 6.126 6.982 6.482 3 2 5 ENDMDL Model RMS deviations: 1.3638 2.1078 1.7894 407 440 847 MODEL 14 1 1 MET 3.067 3.828 3.468 4 4 8 2 2 ALA 1.859 3.348 2.238 4 1 5 3 3 ASP 3.223 4.193 3.740 4 4 8 4 4 THR 3.338 3.796 3.542 4 3 7 5 5 GLY 2.727 .000 2.727 4 0 4 6 6 GLU 3.042 3.303 3.189 4 5 9 7 7 VAL 1.958 2.710 2.310 4 3 7 8 8 GLN 1.280 2.710 2.193 4 5 9 9 9 PHE .966 2.724 2.250 4 7 11 10 10 MET 1.371 1.569 1.473 4 4 8 11 11 LYS 1.549 2.253 1.971 4 5 9 12 12 PRO 1.863 3.142 2.493 4 3 7 13 13 PHE .630 3.324 2.679 4 7 11 14 14 ILE .421 .950 .735 4 4 8 15 15 SER .588 1.604 1.043 4 2 6 16 16 GLU 1.100 2.478 1.987 4 5 9 17 17 LYS .968 1.139 1.066 4 5 9 18 18 SER .785 2.157 1.401 4 2 6 19 19 SER .734 2.312 1.463 4 2 6 20 20 LYS .627 2.546 1.943 4 5 9 21 21 SER .544 1.036 .745 4 2 6 22 22 LEU .750 1.414 1.132 4 4 8 23 23 GLU .824 1.284 1.104 4 5 9 24 24 ILE .781 1.079 .942 4 4 8 25 25 PRO .928 1.402 1.155 4 3 7 26 26 LEU .884 1.181 1.043 4 4 8 27 27 GLY .810 .000 .810 4 0 4 28 28 PHE .563 2.199 1.786 4 7 11 29 29 ASN 1.132 1.523 1.342 4 4 8 30 30 GLU 1.761 3.013 2.534 4 5 9 31 31 TYR 2.014 2.328 2.228 4 8 12 32 32 PHE 2.043 2.547 2.376 4 7 11 33 33 PRO 1.468 1.086 1.318 4 3 7 34 34 ALA 1.953 2.597 2.097 4 1 5 35 35 PRO 2.338 3.336 2.809 4 3 7 36 36 PHE 1.525 2.478 2.181 4 7 11 37 37 PRO 1.240 1.259 1.248 4 3 7 38 38 ILE .880 .998 .941 4 4 8 39 39 THR .716 1.078 .889 4 3 7 40 40 VAL .469 .977 .731 4 3 7 41 41 ASP .408 1.809 1.312 4 4 8 42 42 LEU .383 .490 .440 4 4 8 43 43 LEU .470 .753 .628 4 4 8 44 44 ASP .947 1.549 1.284 4 4 8 45 45 TYR 1.030 3.542 2.952 4 8 12 46 46 SER 1.441 1.619 1.503 4 2 6 47 47 GLY .753 .000 .753 4 0 4 48 48 ARG .665 3.680 2.963 4 7 11 49 49 SER .333 .332 .332 4 2 6 50 50 TRP .296 .772 .672 4 10 14 51 51 THR .308 .348 .326 4 3 7 52 52 VAL .451 .924 .694 4 3 7 53 53 ARG .666 1.174 1.019 4 7 11 54 54 MET .857 .973 .917 4 4 8 55 55 LYS .480 1.368 1.068 4 5 9 56 56 LYS 1.020 1.529 1.327 4 5 9 57 57 ARG 1.356 4.385 3.593 4 7 11 58 58 GLY .668 .000 .668 4 0 4 59 59 GLU .374 1.430 1.094 4 5 9 60 60 LYS .385 1.052 .825 4 5 9 61 61 VAL .327 .642 .488 4 3 7 62 62 PHE .450 1.602 1.306 4 7 11 63 63 LEU .532 1.325 1.009 4 4 8 64 64 THR .377 .746 .565 4 3 7 65 65 VAL .870 1.836 1.370 4 3 7 66 66 GLY .492 .000 .492 4 0 4 67 67 TRP .294 .311 .306 4 10 14 68 68 GLU .269 1.200 .912 4 5 9 69 69 ASN .499 .852 .698 4 4 8 70 70 PHE .433 .613 .554 4 7 11 71 71 VAL .401 .432 .415 4 3 7 72 72 LYS .376 1.459 1.116 4 5 9 73 73 ASP .514 .979 .782 4 4 8 74 74 ASN .461 1.264 .951 4 4 8 75 75 ASN .503 1.905 1.393 4 4 8 76 76 LEU .512 1.570 1.168 4 4 8 77 77 GLU .250 1.351 1.021 4 5 9 78 78 ASP .360 1.075 .802 4 4 8 79 79 GLY .923 .000 .923 4 0 4 80 80 LYS .604 1.392 1.113 4 5 9 81 81 TYR .607 2.194 1.825 4 8 12 82 82 LEU .431 1.328 .987 4 4 8 83 83 GLN .509 1.209 .963 4 5 9 84 84 PHE .767 1.362 1.181 4 7 11 85 85 ILE .821 .741 .782 4 4 8 86 86 TYR 1.270 2.285 2.004 4 8 12 87 87 ASP 1.762 1.811 1.786 4 4 8 88 88 ARG 1.461 2.663 2.300 4 7 11 89 89 ASP .779 1.364 1.110 4 4 8 90 90 ARG .951 2.070 1.748 4 7 11 91 91 THR .522 .882 .700 4 3 7 92 92 PHE .459 1.353 1.114 4 7 11 93 93 TYR .493 1.091 .935 4 8 12 94 94 VAL .503 .801 .648 4 3 7 95 95 ILE .794 .839 .817 4 4 8 96 96 ILE .791 1.367 1.117 4 4 8 97 97 TYR .723 1.856 1.572 4 8 12 98 98 GLY 1.173 .000 1.173 4 0 4 99 99 HIS 2.278 4.035 3.442 4 6 10 100 100 ASN 1.984 4.232 3.305 4 4 8 101 101 MET 4.006 6.612 5.467 4 4 8 102 102 CYS 5.555 5.309 5.458 3 2 5 ENDMDL Model RMS deviations: 1.3413 2.1945 1.8347 407 440 847 MODEL 15 1 1 MET 6.241 7.316 6.800 4 4 8 2 2 ALA 4.101 4.650 4.217 4 1 5 3 3 ASP 2.924 1.563 2.345 4 4 8 4 4 THR 3.301 5.515 4.389 4 3 7 5 5 GLY 1.022 .000 1.022 4 0 4 6 6 GLU 1.293 2.729 2.210 4 5 9 7 7 VAL .779 .835 .804 4 3 7 8 8 GLN .348 2.119 1.596 4 5 9 9 9 PHE .284 2.926 2.341 4 7 11 10 10 MET .641 1.044 .866 4 4 8 11 11 LYS .780 1.256 1.071 4 5 9 12 12 PRO .979 1.075 1.021 4 3 7 13 13 PHE .819 2.898 2.364 4 7 11 14 14 ILE .774 1.275 1.055 4 4 8 15 15 SER .914 1.315 1.064 4 2 6 16 16 GLU 1.340 2.060 1.777 4 5 9 17 17 LYS .967 1.212 1.110 4 5 9 18 18 SER .439 1.400 .884 4 2 6 19 19 SER .477 .812 .609 4 2 6 20 20 LYS .606 3.997 3.006 4 5 9 21 21 SER .690 1.460 1.014 4 2 6 22 22 LEU .781 1.316 1.082 4 4 8 23 23 GLU .929 2.331 1.845 4 5 9 24 24 ILE .873 1.058 .970 4 4 8 25 25 PRO .767 .838 .798 4 3 7 26 26 LEU .717 1.372 1.095 4 4 8 27 27 GLY .901 .000 .901 4 0 4 28 28 PHE .893 3.199 2.608 4 7 11 29 29 ASN .768 2.754 2.022 4 4 8 30 30 GLU 1.129 1.118 1.123 4 5 9 31 31 TYR 1.384 1.722 1.617 4 8 12 32 32 PHE 1.394 1.713 1.604 4 7 11 33 33 PRO 1.327 1.261 1.299 4 3 7 34 34 ALA 1.381 1.369 1.378 4 1 5 35 35 PRO 1.565 1.822 1.680 4 3 7 36 36 PHE 1.594 2.260 2.043 4 7 11 37 37 PRO 1.407 1.275 1.352 4 3 7 38 38 ILE 1.430 1.792 1.621 4 4 8 39 39 THR 1.115 1.114 1.115 4 3 7 40 40 VAL .938 1.173 1.046 4 3 7 41 41 ASP .752 1.449 1.154 4 4 8 42 42 LEU .470 .418 .445 4 4 8 43 43 LEU .314 .473 .401 4 4 8 44 44 ASP .317 .765 .586 4 4 8 45 45 TYR .796 2.919 2.428 4 8 12 46 46 SER 1.414 1.387 1.405 4 2 6 47 47 GLY 1.338 .000 1.338 4 0 4 48 48 ARG .741 2.549 2.082 4 7 11 49 49 SER .615 .927 .734 4 2 6 50 50 TRP .588 .411 .469 4 10 14 51 51 THR .682 .995 .831 4 3 7 52 52 VAL .611 .911 .754 4 3 7 53 53 ARG .482 1.699 1.386 4 7 11 54 54 MET .725 .888 .811 4 4 8 55 55 LYS .772 2.735 2.102 4 5 9 56 56 LYS .910 1.455 1.243 4 5 9 57 57 ARG .545 3.754 3.012 4 7 11 58 58 GLY .920 .000 .920 4 0 4 59 59 GLU 1.142 1.401 1.292 4 5 9 60 60 LYS .702 3.021 2.299 4 5 9 61 61 VAL .951 1.219 1.074 4 3 7 62 62 PHE .737 2.493 2.038 4 7 11 63 63 LEU .485 .967 .765 4 4 8 64 64 THR .378 1.532 1.043 4 3 7 65 65 VAL .938 1.563 1.245 4 3 7 66 66 GLY .629 .000 .629 4 0 4 67 67 TRP .317 .235 .261 4 10 14 68 68 GLU .303 1.179 .902 4 5 9 69 69 ASN .261 .673 .510 4 4 8 70 70 PHE .243 .448 .386 4 7 11 71 71 VAL .368 .349 .360 4 3 7 72 72 LYS .378 1.740 1.321 4 5 9 73 73 ASP .379 .921 .705 4 4 8 74 74 ASN .588 1.351 1.042 4 4 8 75 75 ASN .805 1.261 1.058 4 4 8 76 76 LEU .717 1.885 1.426 4 4 8 77 77 GLU .782 1.366 1.144 4 5 9 78 78 ASP .645 .940 .806 4 4 8 79 79 GLY .881 .000 .881 4 0 4 80 80 LYS .882 .847 .863 4 5 9 81 81 TYR .537 1.241 1.060 4 8 12 82 82 LEU .346 1.007 .753 4 4 8 83 83 GLN .192 1.050 .793 4 5 9 84 84 PHE .238 1.036 .839 4 7 11 85 85 ILE .632 .728 .682 4 4 8 86 86 TYR 1.063 2.511 2.140 4 8 12 87 87 ASP 1.358 1.353 1.356 4 4 8 88 88 ARG .916 1.293 1.170 4 7 11 89 89 ASP .896 .958 .927 4 4 8 90 90 ARG .711 4.176 3.359 4 7 11 91 91 THR .438 .729 .581 4 3 7 92 92 PHE .465 1.268 1.050 4 7 11 93 93 TYR .445 1.231 1.037 4 8 12 94 94 VAL .390 .866 .639 4 3 7 95 95 ILE .393 .751 .600 4 4 8 96 96 ILE .461 1.897 1.380 4 4 8 97 97 TYR .583 1.383 1.178 4 8 12 98 98 GLY 1.060 .000 1.060 4 0 4 99 99 HIS 1.549 4.479 3.605 4 6 10 100 100 ASN 1.828 2.597 2.245 4 4 8 101 101 MET 2.914 4.617 3.861 4 4 8 102 102 CYS 3.593 4.468 3.966 3 2 5 ENDMDL Model RMS deviations: 1.2750 2.1331 1.7734 407 440 847 MODEL 16 1 1 MET 8.462 10.834 9.721 4 4 8 2 2 ALA 5.817 7.338 6.151 4 1 5 3 3 ASP 2.188 2.811 2.519 4 4 8 4 4 THR 2.777 4.598 3.670 4 3 7 5 5 GLY 1.695 .000 1.695 4 0 4 6 6 GLU 1.692 1.992 1.865 4 5 9 7 7 VAL 1.209 1.575 1.378 4 3 7 8 8 GLN 1.241 1.582 1.441 4 5 9 9 9 PHE .822 2.861 2.335 4 7 11 10 10 MET .463 1.356 1.014 4 4 8 11 11 LYS .765 .963 .881 4 5 9 12 12 PRO .698 1.034 .858 4 3 7 13 13 PHE .481 1.281 1.062 4 7 11 14 14 ILE .331 .435 .387 4 4 8 15 15 SER .928 1.430 1.121 4 2 6 16 16 GLU .683 2.005 1.562 4 5 9 17 17 LYS .263 1.187 .902 4 5 9 18 18 SER .554 .784 .640 4 2 6 19 19 SER .758 1.100 .887 4 2 6 20 20 LYS .653 1.806 1.415 4 5 9 21 21 SER .457 .667 .537 4 2 6 22 22 LEU .803 1.007 .911 4 4 8 23 23 GLU .896 2.079 1.660 4 5 9 24 24 ILE 1.202 1.407 1.309 4 4 8 25 25 PRO 1.359 1.701 1.515 4 3 7 26 26 LEU .948 1.047 .999 4 4 8 27 27 GLY .707 .000 .707 4 0 4 28 28 PHE .914 1.357 1.215 4 7 11 29 29 ASN .657 2.581 1.883 4 4 8 30 30 GLU .409 1.806 1.374 4 5 9 31 31 TYR .823 1.665 1.440 4 8 12 32 32 PHE .712 2.050 1.691 4 7 11 33 33 PRO 1.017 1.458 1.226 4 3 7 34 34 ALA 1.104 .740 1.041 4 1 5 35 35 PRO 1.288 1.826 1.541 4 3 7 36 36 PHE .861 1.770 1.504 4 7 11 37 37 PRO .356 .574 .462 4 3 7 38 38 ILE .567 .720 .648 4 4 8 39 39 THR .691 .778 .729 4 3 7 40 40 VAL .704 1.307 1.008 4 3 7 41 41 ASP .665 1.103 .911 4 4 8 42 42 LEU .472 1.569 1.159 4 4 8 43 43 LEU .310 .468 .397 4 4 8 44 44 ASP .311 .916 .684 4 4 8 45 45 TYR .676 2.208 1.844 4 8 12 46 46 SER .702 1.587 1.081 4 2 6 47 47 GLY .751 .000 .751 4 0 4 48 48 ARG .447 1.594 1.300 4 7 11 49 49 SER .404 .305 .374 4 2 6 50 50 TRP .576 .808 .749 4 10 14 51 51 THR .753 .872 .806 4 3 7 52 52 VAL .637 1.399 1.035 4 3 7 53 53 ARG .524 1.899 1.547 4 7 11 54 54 MET .524 1.092 .857 4 4 8 55 55 LYS .491 2.673 2.019 4 5 9 56 56 LYS .984 2.284 1.824 4 5 9 57 57 ARG 1.104 2.909 2.414 4 7 11 58 58 GLY .959 .000 .959 4 0 4 59 59 GLU .945 2.568 2.015 4 5 9 60 60 LYS .605 1.614 1.269 4 5 9 61 61 VAL .491 .868 .679 4 3 7 62 62 PHE .519 1.138 .960 4 7 11 63 63 LEU .645 1.381 1.077 4 4 8 64 64 THR .621 1.444 1.056 4 3 7 65 65 VAL .836 1.268 1.043 4 3 7 66 66 GLY .873 .000 .873 4 0 4 67 67 TRP .882 .837 .850 4 10 14 68 68 GLU .520 1.308 1.034 4 5 9 69 69 ASN .474 .922 .733 4 4 8 70 70 PHE .360 .716 .611 4 7 11 71 71 VAL .312 1.810 1.208 4 3 7 72 72 LYS .386 2.529 1.903 4 5 9 73 73 ASP .281 1.012 .743 4 4 8 74 74 ASN .411 1.270 .944 4 4 8 75 75 ASN .539 1.189 .923 4 4 8 76 76 LEU .332 1.190 .873 4 4 8 77 77 GLU .497 1.447 1.128 4 5 9 78 78 ASP .496 1.123 .868 4 4 8 79 79 GLY .931 .000 .931 4 0 4 80 80 LYS 1.130 1.599 1.410 4 5 9 81 81 TYR 1.016 2.059 1.780 4 8 12 82 82 LEU .821 1.280 1.076 4 4 8 83 83 GLN .684 .864 .789 4 5 9 84 84 PHE .767 .940 .881 4 7 11 85 85 ILE .724 .876 .804 4 4 8 86 86 TYR .849 2.311 1.950 4 8 12 87 87 ASP 1.173 1.234 1.204 4 4 8 88 88 ARG 1.691 1.215 1.407 4 7 11 89 89 ASP .797 1.172 1.002 4 4 8 90 90 ARG 1.036 2.125 1.807 4 7 11 91 91 THR 1.171 1.830 1.490 4 3 7 92 92 PHE .678 1.148 1.003 4 7 11 93 93 TYR .581 1.324 1.132 4 8 12 94 94 VAL .581 .787 .677 4 3 7 95 95 ILE .618 .696 .659 4 4 8 96 96 ILE .706 .987 .858 4 4 8 97 97 TYR .870 2.708 2.267 4 8 12 98 98 GLY 2.977 .000 2.977 4 0 4 99 99 HIS 2.300 5.697 4.647 4 6 10 100 100 ASN 2.318 5.789 4.410 4 4 8 101 101 MET 3.162 4.050 3.633 4 4 8 102 102 CYS 3.749 4.179 3.927 3 2 5 ENDMDL Model RMS deviations: 1.4630 2.1919 1.8773 407 440 847 MODEL 17 1 1 MET 5.518 6.367 5.958 4 4 8 2 2 ALA 3.594 4.552 3.805 4 1 5 3 3 ASP 3.372 5.258 4.417 4 4 8 4 4 THR 2.511 3.438 2.944 4 3 7 5 5 GLY .878 .000 .878 4 0 4 6 6 GLU 1.291 2.263 1.894 4 5 9 7 7 VAL .403 .801 .607 4 3 7 8 8 GLN .833 1.364 1.159 4 5 9 9 9 PHE .554 2.072 1.687 4 7 11 10 10 MET .505 1.715 1.264 4 4 8 11 11 LYS 1.403 1.596 1.514 4 5 9 12 12 PRO 1.520 2.462 1.979 4 3 7 13 13 PHE .872 1.692 1.449 4 7 11 14 14 ILE .841 1.352 1.126 4 4 8 15 15 SER 1.093 .975 1.055 4 2 6 16 16 GLU 1.328 2.582 2.119 4 5 9 17 17 LYS .617 1.181 .972 4 5 9 18 18 SER .618 1.351 .929 4 2 6 19 19 SER .759 .857 .793 4 2 6 20 20 LYS .562 1.841 1.422 4 5 9 21 21 SER .290 .452 .352 4 2 6 22 22 LEU .808 1.063 .944 4 4 8 23 23 GLU 1.099 3.296 2.563 4 5 9 24 24 ILE .697 .937 .826 4 4 8 25 25 PRO .356 .579 .465 4 3 7 26 26 LEU .360 1.086 .809 4 4 8 27 27 GLY .519 .000 .519 4 0 4 28 28 PHE .445 .949 .803 4 7 11 29 29 ASN 1.022 1.344 1.193 4 4 8 30 30 GLU 1.218 2.026 1.714 4 5 9 31 31 TYR 1.200 1.142 1.162 4 8 12 32 32 PHE 1.249 2.098 1.835 4 7 11 33 33 PRO 1.423 1.688 1.542 4 3 7 34 34 ALA 1.116 1.287 1.152 4 1 5 35 35 PRO .969 1.408 1.177 4 3 7 36 36 PHE .857 1.650 1.414 4 7 11 37 37 PRO .779 .780 .780 4 3 7 38 38 ILE .810 1.155 .998 4 4 8 39 39 THR .872 1.329 1.092 4 3 7 40 40 VAL .577 1.183 .889 4 3 7 41 41 ASP .450 2.093 1.514 4 4 8 42 42 LEU .432 .336 .387 4 4 8 43 43 LEU .533 .467 .501 4 4 8 44 44 ASP .899 1.148 1.031 4 4 8 45 45 TYR 1.370 2.738 2.371 4 8 12 46 46 SER 2.153 3.119 2.517 4 2 6 47 47 GLY 1.809 .000 1.809 4 0 4 48 48 ARG 1.412 1.679 1.587 4 7 11 49 49 SER 1.198 1.245 1.214 4 2 6 50 50 TRP .815 .955 .917 4 10 14 51 51 THR .843 .873 .856 4 3 7 52 52 VAL .839 1.263 1.042 4 3 7 53 53 ARG .922 1.936 1.641 4 7 11 54 54 MET .888 1.204 1.058 4 4 8 55 55 LYS .652 2.026 1.571 4 5 9 56 56 LYS 1.080 1.257 1.181 4 5 9 57 57 ARG 1.179 3.924 3.210 4 7 11 58 58 GLY 1.369 .000 1.369 4 0 4 59 59 GLU .858 2.935 2.261 4 5 9 60 60 LYS .376 .904 .719 4 5 9 61 61 VAL .451 1.190 .850 4 3 7 62 62 PHE .505 1.678 1.373 4 7 11 63 63 LEU .340 1.280 .937 4 4 8 64 64 THR .331 .755 .554 4 3 7 65 65 VAL .940 2.199 1.605 4 3 7 66 66 GLY .810 .000 .810 4 0 4 67 67 TRP .550 .391 .442 4 10 14 68 68 GLU .587 1.496 1.182 4 5 9 69 69 ASN .607 .686 .648 4 4 8 70 70 PHE .669 1.674 1.395 4 7 11 71 71 VAL .631 .576 .608 4 3 7 72 72 LYS .766 1.849 1.469 4 5 9 73 73 ASP .871 1.260 1.083 4 4 8 74 74 ASN 1.177 2.324 1.842 4 4 8 75 75 ASN 1.152 1.633 1.413 4 4 8 76 76 LEU .988 1.128 1.060 4 4 8 77 77 GLU .782 2.329 1.813 4 5 9 78 78 ASP .956 1.470 1.240 4 4 8 79 79 GLY .370 .000 .370 4 0 4 80 80 LYS .250 1.011 .772 4 5 9 81 81 TYR .337 1.730 1.426 4 8 12 82 82 LEU .212 1.081 .779 4 4 8 83 83 GLN .481 1.054 .849 4 5 9 84 84 PHE .436 1.063 .888 4 7 11 85 85 ILE .360 .337 .349 4 4 8 86 86 TYR .847 2.233 1.888 4 8 12 87 87 ASP 1.823 3.493 2.786 4 4 8 88 88 ARG 1.311 2.164 1.898 4 7 11 89 89 ASP 1.183 1.188 1.185 4 4 8 90 90 ARG .434 2.113 1.706 4 7 11 91 91 THR .242 .694 .490 4 3 7 92 92 PHE .218 .973 .787 4 7 11 93 93 TYR .350 1.217 1.014 4 8 12 94 94 VAL .474 1.310 .929 4 3 7 95 95 ILE .360 1.709 1.235 4 4 8 96 96 ILE .512 2.070 1.508 4 4 8 97 97 TYR .843 1.396 1.240 4 8 12 98 98 GLY 2.563 .000 2.563 4 0 4 99 99 HIS 3.133 3.268 3.214 4 6 10 100 100 ASN 5.258 7.187 6.297 4 4 8 101 101 MET 5.782 6.225 6.007 4 4 8 102 102 CYS 7.632 7.842 7.717 3 2 5 ENDMDL Model RMS deviations: 1.5892 2.1775 1.9175 407 440 847 MODEL 18 1 1 MET 5.693 6.133 5.917 4 4 8 2 2 ALA 4.290 5.985 4.678 4 1 5 3 3 ASP 2.833 3.362 3.109 4 4 8 4 4 THR 1.581 3.770 2.742 4 3 7 5 5 GLY 1.539 .000 1.539 4 0 4 6 6 GLU .868 1.370 1.173 4 5 9 7 7 VAL .309 .603 .459 4 3 7 8 8 GLN .222 2.831 2.115 4 5 9 9 9 PHE .639 1.318 1.120 4 7 11 10 10 MET .858 1.177 1.030 4 4 8 11 11 LYS 1.089 2.207 1.798 4 5 9 12 12 PRO 1.590 2.031 1.792 4 3 7 13 13 PHE .926 1.869 1.592 4 7 11 14 14 ILE 1.400 1.719 1.567 4 4 8 15 15 SER 1.803 2.263 1.968 4 2 6 16 16 GLU 2.142 3.899 3.238 4 5 9 17 17 LYS 1.526 1.380 1.446 4 5 9 18 18 SER .984 .809 .929 4 2 6 19 19 SER 1.273 2.394 1.730 4 2 6 20 20 LYS .873 2.720 2.109 4 5 9 21 21 SER .711 1.252 .927 4 2 6 22 22 LEU 1.139 1.546 1.358 4 4 8 23 23 GLU 1.149 1.723 1.495 4 5 9 24 24 ILE 1.245 1.464 1.359 4 4 8 25 25 PRO 1.109 1.123 1.115 4 3 7 26 26 LEU .878 2.230 1.695 4 4 8 27 27 GLY .657 .000 .657 4 0 4 28 28 PHE .861 1.247 1.122 4 7 11 29 29 ASN .729 1.193 .989 4 4 8 30 30 GLU .500 1.822 1.398 4 5 9 31 31 TYR .710 1.324 1.156 4 8 12 32 32 PHE .445 1.042 .874 4 7 11 33 33 PRO .622 .554 .594 4 3 7 34 34 ALA .707 .887 .746 4 1 5 35 35 PRO .616 .607 .612 4 3 7 36 36 PHE .924 1.875 1.596 4 7 11 37 37 PRO .808 .689 .759 4 3 7 38 38 ILE .908 .855 .882 4 4 8 39 39 THR .747 .961 .845 4 3 7 40 40 VAL .524 1.174 .864 4 3 7 41 41 ASP .441 1.482 1.093 4 4 8 42 42 LEU .486 .438 .463 4 4 8 43 43 LEU .802 1.785 1.384 4 4 8 44 44 ASP 1.315 1.729 1.536 4 4 8 45 45 TYR 2.066 1.748 1.860 4 8 12 46 46 SER 2.705 2.541 2.651 4 2 6 47 47 GLY 3.009 .000 3.009 4 0 4 48 48 ARG 2.077 4.179 3.561 4 7 11 49 49 SER 1.566 1.922 1.693 4 2 6 50 50 TRP .639 1.302 1.152 4 10 14 51 51 THR .478 .739 .604 4 3 7 52 52 VAL .533 1.449 1.031 4 3 7 53 53 ARG .675 1.656 1.382 4 7 11 54 54 MET .774 1.082 .941 4 4 8 55 55 LYS .631 1.497 1.193 4 5 9 56 56 LYS 1.195 1.650 1.465 4 5 9 57 57 ARG 1.142 2.121 1.827 4 7 11 58 58 GLY 1.224 .000 1.224 4 0 4 59 59 GLU 1.386 2.237 1.906 4 5 9 60 60 LYS 1.032 2.183 1.767 4 5 9 61 61 VAL .860 1.117 .978 4 3 7 62 62 PHE .730 2.565 2.093 4 7 11 63 63 LEU 1.036 1.338 1.197 4 4 8 64 64 THR .830 .757 .799 4 3 7 65 65 VAL 1.468 2.517 1.987 4 3 7 66 66 GLY 1.067 .000 1.067 4 0 4 67 67 TRP .700 .617 .642 4 10 14 68 68 GLU .775 2.309 1.797 4 5 9 69 69 ASN 1.008 1.366 1.200 4 4 8 70 70 PHE .882 .942 .921 4 7 11 71 71 VAL 1.150 1.129 1.141 4 3 7 72 72 LYS 1.468 3.684 2.915 4 5 9 73 73 ASP 1.425 1.707 1.572 4 4 8 74 74 ASN 1.220 2.065 1.696 4 4 8 75 75 ASN 1.516 1.842 1.687 4 4 8 76 76 LEU 1.481 1.274 1.382 4 4 8 77 77 GLU 1.313 1.565 1.458 4 5 9 78 78 ASP 1.213 1.895 1.591 4 4 8 79 79 GLY .815 .000 .815 4 0 4 80 80 LYS 1.205 1.159 1.180 4 5 9 81 81 TYR .963 3.014 2.523 4 8 12 82 82 LEU 1.121 1.516 1.333 4 4 8 83 83 GLN .876 1.388 1.188 4 5 9 84 84 PHE .663 1.602 1.339 4 7 11 85 85 ILE .512 .518 .515 4 4 8 86 86 TYR .684 2.158 1.805 4 8 12 87 87 ASP 1.673 1.507 1.592 4 4 8 88 88 ARG 1.164 2.227 1.910 4 7 11 89 89 ASP .925 1.012 .970 4 4 8 90 90 ARG .813 3.699 2.991 4 7 11 91 91 THR .758 1.044 .892 4 3 7 92 92 PHE .606 1.049 .913 4 7 11 93 93 TYR .514 1.353 1.144 4 8 12 94 94 VAL .682 1.840 1.310 4 3 7 95 95 ILE .366 .778 .608 4 4 8 96 96 ILE .443 1.074 .821 4 4 8 97 97 TYR .836 3.295 2.734 4 8 12 98 98 GLY 1.285 .000 1.285 4 0 4 99 99 HIS 4.586 6.931 6.102 4 6 10 100 100 ASN 5.081 2.555 4.022 4 4 8 101 101 MET 8.317 10.726 9.597 4 4 8 102 102 CYS 8.219 7.518 7.946 3 2 5 ENDMDL Model RMS deviations: 1.8446 2.4558 2.1836 407 440 847 MODEL 19 1 1 MET 7.490 9.185 8.380 4 4 8 2 2 ALA 4.912 4.364 4.808 4 1 5 3 3 ASP 3.228 5.020 4.220 4 4 8 4 4 THR 2.502 4.610 3.562 4 3 7 5 5 GLY 2.376 .000 2.376 4 0 4 6 6 GLU 1.836 2.081 1.976 4 5 9 7 7 VAL 1.774 2.115 1.927 4 3 7 8 8 GLN 1.513 1.690 1.614 4 5 9 9 9 PHE .929 1.455 1.289 4 7 11 10 10 MET .691 2.605 1.906 4 4 8 11 11 LYS .827 1.036 .949 4 5 9 12 12 PRO 1.013 1.626 1.312 4 3 7 13 13 PHE .569 1.333 1.118 4 7 11 14 14 ILE .436 .961 .747 4 4 8 15 15 SER .719 1.589 1.089 4 2 6 16 16 GLU .519 1.190 .952 4 5 9 17 17 LYS .565 1.086 .893 4 5 9 18 18 SER .658 1.009 .793 4 2 6 19 19 SER .992 1.838 1.335 4 2 6 20 20 LYS .939 3.777 2.884 4 5 9 21 21 SER .648 .956 .765 4 2 6 22 22 LEU .338 1.290 .943 4 4 8 23 23 GLU .624 1.126 .937 4 5 9 24 24 ILE .860 1.277 1.089 4 4 8 25 25 PRO .854 1.067 .951 4 3 7 26 26 LEU .629 .816 .729 4 4 8 27 27 GLY .684 .000 .684 4 0 4 28 28 PHE .896 1.282 1.156 4 7 11 29 29 ASN 1.147 1.664 1.429 4 4 8 30 30 GLU 1.404 1.849 1.666 4 5 9 31 31 TYR 1.569 2.065 1.914 4 8 12 32 32 PHE 1.373 2.340 2.042 4 7 11 33 33 PRO 1.552 2.197 1.856 4 3 7 34 34 ALA 1.223 1.035 1.188 4 1 5 35 35 PRO 1.152 1.938 1.539 4 3 7 36 36 PHE 1.092 2.400 2.025 4 7 11 37 37 PRO .998 .931 .970 4 3 7 38 38 ILE .721 .775 .748 4 4 8 39 39 THR .701 1.150 .920 4 3 7 40 40 VAL .621 .893 .750 4 3 7 41 41 ASP .847 2.158 1.639 4 4 8 42 42 LEU .528 .311 .433 4 4 8 43 43 LEU .619 .591 .605 4 4 8 44 44 ASP .905 1.181 1.052 4 4 8 45 45 TYR .920 2.774 2.326 4 8 12 46 46 SER 1.667 .744 1.428 4 2 6 47 47 GLY .718 .000 .718 4 0 4 48 48 ARG .706 1.431 1.218 4 7 11 49 49 SER .679 .654 .670 4 2 6 50 50 TRP .693 .864 .819 4 10 14 51 51 THR .406 .484 .441 4 3 7 52 52 VAL .542 1.414 1.012 4 3 7 53 53 ARG .577 1.090 .936 4 7 11 54 54 MET .386 .606 .508 4 4 8 55 55 LYS .477 2.232 1.693 4 5 9 56 56 LYS 1.030 2.488 1.977 4 5 9 57 57 ARG 1.320 2.923 2.464 4 7 11 58 58 GLY 1.306 .000 1.306 4 0 4 59 59 GLU .762 1.530 1.248 4 5 9 60 60 LYS .574 .932 .793 4 5 9 61 61 VAL .324 .805 .582 4 3 7 62 62 PHE .218 1.254 1.009 4 7 11 63 63 LEU .496 1.243 .946 4 4 8 64 64 THR .834 1.196 1.006 4 3 7 65 65 VAL .650 1.228 .942 4 3 7 66 66 GLY .777 .000 .777 4 0 4 67 67 TRP .745 .862 .830 4 10 14 68 68 GLU .856 2.202 1.738 4 5 9 69 69 ASN .753 1.336 1.084 4 4 8 70 70 PHE .412 1.584 1.288 4 7 11 71 71 VAL .842 1.230 1.026 4 3 7 72 72 LYS 1.023 3.715 2.851 4 5 9 73 73 ASP .644 1.292 1.021 4 4 8 74 74 ASN .580 1.243 .970 4 4 8 75 75 ASN 1.219 2.023 1.670 4 4 8 76 76 LEU 1.268 1.491 1.384 4 4 8 77 77 GLU 1.187 2.595 2.090 4 5 9 78 78 ASP 1.059 1.457 1.273 4 4 8 79 79 GLY 1.150 .000 1.150 4 0 4 80 80 LYS 1.105 .963 1.029 4 5 9 81 81 TYR .955 2.386 2.025 4 8 12 82 82 LEU .825 1.265 1.068 4 4 8 83 83 GLN .815 1.091 .978 4 5 9 84 84 PHE 1.005 1.753 1.524 4 7 11 85 85 ILE 1.092 1.194 1.144 4 4 8 86 86 TYR 1.414 1.389 1.397 4 8 12 87 87 ASP 1.798 3.494 2.779 4 4 8 88 88 ARG 1.639 3.254 2.777 4 7 11 89 89 ASP 1.214 1.528 1.380 4 4 8 90 90 ARG .734 1.240 1.084 4 7 11 91 91 THR .989 1.193 1.081 4 3 7 92 92 PHE .704 1.191 1.041 4 7 11 93 93 TYR .596 .913 .821 4 8 12 94 94 VAL .412 1.463 1.007 4 3 7 95 95 ILE .734 2.296 1.704 4 4 8 96 96 ILE .739 1.748 1.342 4 4 8 97 97 TYR .672 1.657 1.408 4 8 12 98 98 GLY 1.443 .000 1.443 4 0 4 99 99 HIS 2.446 4.887 4.089 4 6 10 100 100 ASN 3.274 6.371 5.065 4 4 8 101 101 MET 2.383 5.994 4.561 4 4 8 102 102 CYS .816 3.244 2.147 3 2 5 ENDMDL Model RMS deviations: 1.4397 2.2648 1.9132 407 440 847 MODEL 20 1 1 MET 11.836 9.285 10.637 4 4 8 2 2 ALA 9.592 11.620 10.030 4 1 5 3 3 ASP 5.603 5.305 5.456 4 4 8 4 4 THR 3.528 6.019 4.758 4 3 7 5 5 GLY 1.492 .000 1.492 4 0 4 6 6 GLU 1.826 2.320 2.115 4 5 9 7 7 VAL 1.277 1.645 1.446 4 3 7 8 8 GLN 1.109 2.412 1.944 4 5 9 9 9 PHE .471 2.211 1.786 4 7 11 10 10 MET .726 1.829 1.392 4 4 8 11 11 LYS 1.043 3.904 2.992 4 5 9 12 12 PRO 1.707 2.261 1.964 4 3 7 13 13 PHE 1.289 3.092 2.586 4 7 11 14 14 ILE .937 1.516 1.260 4 4 8 15 15 SER .833 1.118 .937 4 2 6 16 16 GLU .911 1.564 1.315 4 5 9 17 17 LYS .835 1.782 1.440 4 5 9 18 18 SER .765 1.131 .904 4 2 6 19 19 SER .863 1.523 1.127 4 2 6 20 20 LYS .774 2.593 2.001 4 5 9 21 21 SER .687 .769 .715 4 2 6 22 22 LEU .291 .712 .544 4 4 8 23 23 GLU .295 1.265 .963 4 5 9 24 24 ILE .432 .790 .637 4 4 8 25 25 PRO .744 .652 .706 4 3 7 26 26 LEU 1.325 1.444 1.386 4 4 8 27 27 GLY 1.619 .000 1.619 4 0 4 28 28 PHE 1.058 2.103 1.795 4 7 11 29 29 ASN 1.701 2.133 1.929 4 4 8 30 30 GLU 2.233 1.767 1.988 4 5 9 31 31 TYR 2.066 2.194 2.152 4 8 12 32 32 PHE 2.098 2.955 2.676 4 7 11 33 33 PRO 1.789 1.214 1.568 4 3 7 34 34 ALA 2.096 2.285 2.135 4 1 5 35 35 PRO 2.180 2.469 2.308 4 3 7 36 36 PHE 1.869 2.072 2.001 4 7 11 37 37 PRO 1.791 1.825 1.806 4 3 7 38 38 ILE 1.151 1.119 1.135 4 4 8 39 39 THR 1.007 1.093 1.045 4 3 7 40 40 VAL .846 1.397 1.116 4 3 7 41 41 ASP 1.017 2.028 1.604 4 4 8 42 42 LEU .901 .903 .902 4 4 8 43 43 LEU 1.229 1.490 1.366 4 4 8 44 44 ASP 1.366 1.838 1.619 4 4 8 45 45 TYR 2.023 2.690 2.488 4 8 12 46 46 SER 2.055 1.837 1.985 4 2 6 47 47 GLY 2.336 .000 2.336 4 0 4 48 48 ARG 1.341 2.419 2.092 4 7 11 49 49 SER .733 1.351 .983 4 2 6 50 50 TRP .493 .573 .552 4 10 14 51 51 THR .375 .348 .363 4 3 7 52 52 VAL .493 1.335 .950 4 3 7 53 53 ARG .723 3.122 2.528 4 7 11 54 54 MET .538 .861 .718 4 4 8 55 55 LYS .541 1.901 1.462 4 5 9 56 56 LYS .810 1.586 1.300 4 5 9 57 57 ARG .932 2.874 2.361 4 7 11 58 58 GLY .608 .000 .608 4 0 4 59 59 GLU .961 4.673 3.541 4 5 9 60 60 LYS .565 1.436 1.134 4 5 9 61 61 VAL .527 1.513 1.068 4 3 7 62 62 PHE .717 1.782 1.486 4 7 11 63 63 LEU .412 1.099 .830 4 4 8 64 64 THR .494 .793 .639 4 3 7 65 65 VAL .573 1.132 .859 4 3 7 66 66 GLY .659 .000 .659 4 0 4 67 67 TRP .460 .315 .363 4 10 14 68 68 GLU .543 .993 .824 4 5 9 69 69 ASN .521 .931 .754 4 4 8 70 70 PHE .396 .535 .489 4 7 11 71 71 VAL .557 .728 .636 4 3 7 72 72 LYS .597 2.676 2.034 4 5 9 73 73 ASP .495 .655 .580 4 4 8 74 74 ASN .514 1.403 1.057 4 4 8 75 75 ASN .743 1.169 .979 4 4 8 76 76 LEU .837 1.455 1.187 4 4 8 77 77 GLU .933 1.499 1.279 4 5 9 78 78 ASP 1.033 1.373 1.215 4 4 8 79 79 GLY .923 .000 .923 4 0 4 80 80 LYS 1.029 1.135 1.089 4 5 9 81 81 TYR .780 2.093 1.767 4 8 12 82 82 LEU .511 1.232 .943 4 4 8 83 83 GLN .429 1.591 1.220 4 5 9 84 84 PHE .623 1.336 1.130 4 7 11 85 85 ILE .621 1.019 .843 4 4 8 86 86 TYR .878 3.270 2.717 4 8 12 87 87 ASP 1.829 2.030 1.932 4 4 8 88 88 ARG 1.470 4.344 3.577 4 7 11 89 89 ASP 1.076 1.353 1.222 4 4 8 90 90 ARG 1.278 2.014 1.782 4 7 11 91 91 THR 1.420 1.643 1.519 4 3 7 92 92 PHE 1.190 1.922 1.693 4 7 11 93 93 TYR .740 1.909 1.616 4 8 12 94 94 VAL .585 .826 .699 4 3 7 95 95 ILE .705 1.028 .881 4 4 8 96 96 ILE .728 1.735 1.331 4 4 8 97 97 TYR .860 1.296 1.169 4 8 12 98 98 GLY 1.950 .000 1.950 4 0 4 99 99 HIS 2.022 5.751 4.635 4 6 10 100 100 ASN 1.109 3.091 2.322 4 4 8 101 101 MET 3.487 5.713 4.733 4 4 8 102 102 CYS 4.564 6.303 5.328 3 2 5 ENDMDL Model RMS deviations: 2.0571 2.5138 2.3057 407 440 847 ALL MODELS 1 1 MET 6.237 7.083 6.673 80 80 160 2 2 ALA 5.179 6.420 5.450 80 20 100 3 3 ASP 3.385 4.192 3.810 80 80 160 4 4 THR 2.646 4.277 3.441 80 60 140 5 5 GLY 1.656 .000 1.656 80 0 80 6 6 GLU 1.520 2.086 1.855 80 100 180 7 7 VAL 1.012 1.278 1.134 80 60 140 8 8 GLN .931 1.808 1.483 80 100 180 9 9 PHE .755 2.210 1.821 80 140 220 10 10 MET .811 1.778 1.382 80 80 160 11 11 LYS .918 1.771 1.455 80 100 180 12 12 PRO 1.086 1.578 1.319 80 60 140 13 13 PHE .804 2.355 1.940 80 140 220 14 14 ILE .769 1.306 1.072 80 80 160 15 15 SER .948 1.397 1.118 80 40 120 16 16 GLU 1.044 2.137 1.738 80 100 180 17 17 LYS .844 1.762 1.429 80 100 180 18 18 SER .765 1.422 1.032 80 40 120 19 19 SER .828 1.473 1.087 80 40 120 20 20 LYS .706 2.540 1.951 80 100 180 21 21 SER .548 1.062 .759 80 40 120 22 22 LEU .665 1.254 1.004 80 80 160 23 23 GLU .864 2.064 1.643 80 100 180 24 24 ILE .939 1.091 1.018 80 80 160 25 25 PRO 1.071 1.337 1.192 80 60 140 26 26 LEU .959 1.488 1.252 80 80 160 27 27 GLY .990 .000 .990 80 0 80 28 28 PHE .949 1.627 1.419 80 140 220 29 29 ASN 1.048 1.833 1.493 80 80 160 30 30 GLU 1.216 1.902 1.633 80 100 180 31 31 TYR 1.260 1.647 1.529 80 160 240 32 32 PHE 1.221 1.785 1.603 80 140 220 33 33 PRO 1.209 1.377 1.283 80 60 140 34 34 ALA 1.189 1.275 1.207 80 20 100 35 35 PRO 1.276 1.712 1.478 80 60 140 36 36 PHE 1.095 2.011 1.735 80 140 220 37 37 PRO .946 1.003 .971 80 60 140 38 38 ILE .808 1.043 .933 80 80 160 39 39 THR .728 1.074 .893 80 60 140 40 40 VAL .631 1.208 .923 80 60 140 41 41 ASP .608 1.588 1.202 80 80 160 42 42 LEU .532 .637 .587 80 80 160 43 43 LEU .658 .944 .814 80 80 160 44 44 ASP .876 1.297 1.107 80 80 160 45 45 TYR 1.259 3.109 2.640 80 160 240 46 46 SER 1.520 1.727 1.592 80 40 120 47 47 GLY 1.309 .000 1.309 80 0 80 48 48 ARG .936 2.413 2.006 80 140 220 49 49 SER .758 1.024 .856 80 40 120 50 50 TRP .606 .950 .866 80 200 280 51 51 THR .626 .757 .685 80 60 140 52 52 VAL .542 1.183 .876 80 60 140 53 53 ARG .576 1.998 1.631 80 140 220 54 54 MET .651 1.035 .864 80 80 160 55 55 LYS .602 1.952 1.510 80 100 180 56 56 LYS .923 1.606 1.345 80 100 180 57 57 ARG 1.097 2.840 2.360 80 140 220 58 58 GLY 1.426 .000 1.426 80 0 80 59 59 GLU 1.332 2.851 2.303 80 100 180 60 60 LYS .902 2.042 1.636 80 100 180 61 61 VAL .683 1.106 .889 80 60 140 62 62 PHE .631 1.945 1.598 80 140 220 63 63 LEU .637 1.286 1.015 80 80 160 64 64 THR .599 1.091 .846 80 60 140 65 65 VAL .816 1.628 1.231 80 60 140 66 66 GLY .703 .000 .703 80 0 80 67 67 TRP .515 .540 .533 80 200 280 68 68 GLU .539 1.500 1.174 80 100 180 69 69 ASN .570 .945 .780 80 80 160 70 70 PHE .486 .975 .831 80 140 220 71 71 VAL .583 .760 .664 80 60 140 72 72 LYS .743 2.642 2.031 80 100 180 73 73 ASP .767 1.388 1.122 80 80 160 74 74 ASN .815 1.422 1.159 80 80 160 75 75 ASN .898 1.438 1.199 80 80 160 76 76 LEU .790 1.401 1.138 80 80 160 77 77 GLU .765 1.762 1.409 80 100 180 78 78 ASP .818 1.394 1.143 80 80 160 79 79 GLY .953 .000 .953 80 0 80 80 80 LYS .875 1.238 1.091 80 100 180 81 81 TYR .754 1.892 1.605 80 160 240 82 82 LEU .673 1.283 1.024 80 80 160 83 83 GLN .647 1.422 1.144 80 100 180 84 84 PHE .709 1.246 1.082 80 140 220 85 85 ILE .742 .991 .875 80 80 160 86 86 TYR .962 2.667 2.247 80 160 240 87 87 ASP 1.448 2.078 1.791 80 80 160 88 88 ARG 1.476 2.563 2.230 80 140 220 89 89 ASP 1.153 1.679 1.440 80 80 160 90 90 ARG .927 2.793 2.297 80 140 220 91 91 THR .871 1.445 1.153 80 60 140 92 92 PHE .622 1.323 1.120 80 140 220 93 93 TYR .541 1.723 1.441 80 160 240 94 94 VAL .566 1.190 .889 80 60 140 95 95 ILE .637 1.197 .959 80 80 160 96 96 ILE .718 1.487 1.168 80 80 160 97 97 TYR .911 1.658 1.453 80 160 240 98 98 GLY 2.133 .000 2.133 80 0 80 99 99 HIS 3.254 5.682 4.859 80 120 200 100 100 ASN 3.789 5.136 4.513 80 80 160 101 101 MET 4.693 6.391 5.606 80 80 160 102 102 CYS 5.535 6.169 5.797 60 40 100 ENDMDL Overall RMS deviation: 1.5239 2.2343 1.9259 8140 8800 16940