MODEL 1 1 1 MET 7.262 8.110 7.698 4 4 8 2 2 ALA 5.493 5.413 5.477 4 1 5 3 3 ASP 3.394 3.629 3.514 4 4 8 4 4 THR 1.741 3.240 2.496 4 3 7 5 5 GLY 1.539 .000 1.539 4 0 4 6 6 GLU 1.154 2.091 1.738 4 5 9 7 7 VAL .593 .631 .610 4 3 7 8 8 GLN .598 1.248 1.012 4 5 9 9 9 PHE .477 1.214 1.010 4 7 11 10 10 MET .417 .938 .726 4 4 8 11 11 LYS .448 .687 .593 4 5 9 12 12 PRO .494 .367 .444 4 3 7 13 13 PHE .693 1.139 1.000 4 7 11 14 14 ILE .617 1.879 1.399 4 4 8 15 15 SER .802 .835 .813 4 2 6 16 16 GLU 1.007 3.675 2.820 4 5 9 17 17 LYS .680 1.627 1.295 4 5 9 18 18 SER .557 1.380 .917 4 2 6 19 19 SER .790 2.132 1.390 4 2 6 20 20 LYS .751 3.032 2.315 4 5 9 21 21 SER .406 1.170 .752 4 2 6 22 22 LEU .419 .782 .627 4 4 8 23 23 GLU .349 1.439 1.097 4 5 9 24 24 ILE .773 1.225 1.024 4 4 8 25 25 PRO .877 .699 .806 4 3 7 26 26 LEU .959 .763 .866 4 4 8 27 27 GLY 1.004 .000 1.004 4 0 4 28 28 PHE .981 1.065 1.035 4 7 11 29 29 ASN .982 1.519 1.279 4 4 8 30 30 GLU .936 2.206 1.759 4 5 9 31 31 TYR .875 1.456 1.291 4 8 12 32 32 PHE .972 1.482 1.320 4 7 11 33 33 PRO .949 1.233 1.080 4 3 7 34 34 ALA .904 .550 .845 4 1 5 35 35 PRO .729 1.035 .873 4 3 7 36 36 PHE .418 1.363 1.116 4 7 11 37 37 PRO .598 .600 .599 4 3 7 38 38 ILE .554 .913 .755 4 4 8 39 39 THR .523 .787 .649 4 3 7 40 40 VAL .529 .939 .733 4 3 7 41 41 ASP .547 1.322 1.011 4 4 8 42 42 LEU .560 .658 .611 4 4 8 43 43 LEU .791 1.278 1.062 4 4 8 44 44 ASP 1.123 1.908 1.566 4 4 8 45 45 TYR 1.414 1.692 1.605 4 8 12 46 46 SER 1.124 2.282 1.606 4 2 6 47 47 GLY 1.407 .000 1.407 4 0 4 48 48 ARG .703 1.607 1.350 4 7 11 49 49 SER .579 .682 .615 4 2 6 50 50 TRP .549 .951 .856 4 10 14 51 51 THR .547 .739 .637 4 3 7 52 52 VAL .499 .816 .654 4 3 7 53 53 ARG .489 1.359 1.123 4 7 11 54 54 MET .258 .250 .254 4 4 8 55 55 LYS .174 1.266 .951 4 5 9 56 56 LYS .713 2.043 1.595 4 5 9 57 57 ARG .720 2.591 2.112 4 7 11 58 58 GLY 1.164 .000 1.164 4 0 4 59 59 GLU 1.116 2.763 2.190 4 5 9 60 60 LYS .876 2.365 1.857 4 5 9 61 61 VAL .686 .699 .692 4 3 7 62 62 PHE .582 1.297 1.093 4 7 11 63 63 LEU .479 1.366 1.023 4 4 8 64 64 THR .397 .838 .625 4 3 7 65 65 VAL .485 1.155 .840 4 3 7 66 66 GLY .495 .000 .495 4 0 4 67 67 TRP .331 .273 .290 4 10 14 68 68 GLU .384 1.355 1.042 4 5 9 69 69 ASN .491 1.050 .819 4 4 8 70 70 PHE .334 1.011 .831 4 7 11 71 71 VAL .252 .231 .243 4 3 7 72 72 LYS .429 2.124 1.609 4 5 9 73 73 ASP .448 .612 .536 4 4 8 74 74 ASN .699 1.042 .887 4 4 8 75 75 ASN .767 1.568 1.234 4 4 8 76 76 LEU .655 1.136 .927 4 4 8 77 77 GLU .750 1.509 1.231 4 5 9 78 78 ASP .706 1.791 1.361 4 4 8 79 79 GLY 1.674 .000 1.674 4 0 4 80 80 LYS 1.162 1.228 1.199 4 5 9 81 81 TYR .588 1.664 1.400 4 8 12 82 82 LEU .289 1.311 .950 4 4 8 83 83 GLN .200 1.428 1.073 4 5 9 84 84 PHE .265 1.741 1.398 4 7 11 85 85 ILE .225 1.763 1.256 4 4 8 86 86 TYR .519 1.856 1.544 4 8 12 87 87 ASP 1.035 1.293 1.171 4 4 8 88 88 ARG 1.588 1.875 1.776 4 7 11 89 89 ASP 1.280 1.909 1.625 4 4 8 90 90 ARG 1.269 4.339 3.545 4 7 11 91 91 THR .996 1.462 1.218 4 3 7 92 92 PHE .700 .994 .898 4 7 11 93 93 TYR .521 4.375 3.585 4 8 12 94 94 VAL .502 .850 .674 4 3 7 95 95 ILE .339 1.063 .789 4 4 8 96 96 ILE .324 1.153 .847 4 4 8 97 97 TYR 1.211 1.533 1.434 4 8 12 98 98 GLY 2.442 .000 2.442 4 0 4 99 99 HIS 1.436 3.937 3.182 4 6 10 100 100 ASN 3.073 6.453 5.054 4 4 8 101 101 MET 4.213 6.388 5.410 4 4 8 102 102 CYS 3.187 4.913 3.969 3 2 5 ENDMDL Model RMS deviations: 1.3912 2.1518 1.8263 407 440 847 MODEL 2 1 1 MET 8.739 10.068 9.427 4 4 8 2 2 ALA 6.686 6.809 6.711 4 1 5 3 3 ASP 5.616 7.889 6.848 4 4 8 4 4 THR 2.156 2.328 2.232 4 3 7 5 5 GLY 2.107 .000 2.107 4 0 4 6 6 GLU 1.248 1.712 1.523 4 5 9 7 7 VAL .951 1.353 1.141 4 3 7 8 8 GLN .887 .880 .883 4 5 9 9 9 PHE .952 2.116 1.783 4 7 11 10 10 MET .997 1.567 1.313 4 4 8 11 11 LYS 1.044 1.181 1.122 4 5 9 12 12 PRO 1.340 1.392 1.362 4 3 7 13 13 PHE 1.149 1.330 1.267 4 7 11 14 14 ILE .957 1.137 1.051 4 4 8 15 15 SER 1.088 1.257 1.147 4 2 6 16 16 GLU 1.120 2.528 2.027 4 5 9 17 17 LYS .853 2.007 1.600 4 5 9 18 18 SER 1.300 1.552 1.389 4 2 6 19 19 SER 1.414 2.165 1.701 4 2 6 20 20 LYS .766 2.184 1.706 4 5 9 21 21 SER .632 .945 .751 4 2 6 22 22 LEU .635 1.078 .885 4 4 8 23 23 GLU .697 1.762 1.393 4 5 9 24 24 ILE .499 .759 .642 4 4 8 25 25 PRO .486 .704 .589 4 3 7 26 26 LEU .563 2.204 1.608 4 4 8 27 27 GLY .972 .000 .972 4 0 4 28 28 PHE .781 1.061 .968 4 7 11 29 29 ASN .836 1.679 1.326 4 4 8 30 30 GLU .934 1.183 1.079 4 5 9 31 31 TYR .665 1.274 1.109 4 8 12 32 32 PHE .899 1.207 1.105 4 7 11 33 33 PRO 1.751 1.735 1.744 4 3 7 34 34 ALA 2.780 2.063 2.652 4 1 5 35 35 PRO 3.528 4.176 3.819 4 3 7 36 36 PHE 3.318 5.188 4.597 4 7 11 37 37 PRO 2.209 2.046 2.141 4 3 7 38 38 ILE 1.728 1.753 1.741 4 4 8 39 39 THR 1.064 .998 1.036 4 3 7 40 40 VAL .789 1.177 .974 4 3 7 41 41 ASP .588 1.143 .909 4 4 8 42 42 LEU .337 .423 .382 4 4 8 43 43 LEU .690 1.041 .883 4 4 8 44 44 ASP 1.483 1.297 1.393 4 4 8 45 45 TYR 2.279 2.827 2.657 4 8 12 46 46 SER 1.722 2.566 2.043 4 2 6 47 47 GLY 1.854 .000 1.854 4 0 4 48 48 ARG .807 3.831 3.095 4 7 11 49 49 SER .590 .726 .638 4 2 6 50 50 TRP .461 .892 .793 4 10 14 51 51 THR .774 .965 .861 4 3 7 52 52 VAL .705 1.291 .999 4 3 7 53 53 ARG .794 1.534 1.314 4 7 11 54 54 MET .939 1.007 .974 4 4 8 55 55 LYS .950 1.772 1.464 4 5 9 56 56 LYS 1.281 2.207 1.853 4 5 9 57 57 ARG .795 1.741 1.469 4 7 11 58 58 GLY .698 .000 .698 4 0 4 59 59 GLU .587 1.929 1.490 4 5 9 60 60 LYS .552 2.115 1.619 4 5 9 61 61 VAL .562 .807 .678 4 3 7 62 62 PHE .478 1.444 1.188 4 7 11 63 63 LEU .739 1.273 1.041 4 4 8 64 64 THR .736 1.126 .924 4 3 7 65 65 VAL 1.215 2.071 1.638 4 3 7 66 66 GLY 1.042 .000 1.042 4 0 4 67 67 TRP .863 .843 .849 4 10 14 68 68 GLU .659 1.867 1.459 4 5 9 69 69 ASN .286 .925 .684 4 4 8 70 70 PHE .447 1.188 .985 4 7 11 71 71 VAL .726 .814 .765 4 3 7 72 72 LYS .492 2.603 1.968 4 5 9 73 73 ASP .318 .683 .533 4 4 8 74 74 ASN .732 1.994 1.502 4 4 8 75 75 ASN .266 1.145 .831 4 4 8 76 76 LEU .647 .963 .821 4 4 8 77 77 GLU .789 1.329 1.122 4 5 9 78 78 ASP 1.199 1.726 1.486 4 4 8 79 79 GLY 1.497 .000 1.497 4 0 4 80 80 LYS 1.168 1.941 1.643 4 5 9 81 81 TYR 1.085 1.987 1.739 4 8 12 82 82 LEU 1.080 1.119 1.100 4 4 8 83 83 GLN .787 1.653 1.339 4 5 9 84 84 PHE .931 2.024 1.710 4 7 11 85 85 ILE .895 .788 .843 4 4 8 86 86 TYR .670 1.278 1.113 4 8 12 87 87 ASP .572 2.676 1.935 4 4 8 88 88 ARG .639 1.543 1.290 4 7 11 89 89 ASP .687 1.262 1.016 4 4 8 90 90 ARG .781 4.160 3.351 4 7 11 91 91 THR .606 1.258 .942 4 3 7 92 92 PHE .552 1.028 .885 4 7 11 93 93 TYR .735 1.135 1.019 4 8 12 94 94 VAL .729 .902 .807 4 3 7 95 95 ILE .784 1.060 .932 4 4 8 96 96 ILE .994 1.191 1.097 4 4 8 97 97 TYR 1.031 1.966 1.712 4 8 12 98 98 GLY 1.941 .000 1.941 4 0 4 99 99 HIS 2.133 3.921 3.323 4 6 10 100 100 ASN 3.534 4.326 3.950 4 4 8 101 101 MET 4.897 7.010 6.046 4 4 8 102 102 CYS 7.463 7.810 7.604 3 2 5 ENDMDL Model RMS deviations: 1.8906 2.4409 2.1937 407 440 847 MODEL 3 1 1 MET 7.378 9.341 8.417 4 4 8 2 2 ALA 4.136 3.843 4.079 4 1 5 3 3 ASP 1.552 3.534 2.729 4 4 8 4 4 THR 2.277 3.883 3.070 4 3 7 5 5 GLY 2.129 .000 2.129 4 0 4 6 6 GLU 1.491 2.061 1.830 4 5 9 7 7 VAL .658 1.078 .863 4 3 7 8 8 GLN .252 .781 .606 4 5 9 9 9 PHE .293 3.523 2.816 4 7 11 10 10 MET .296 1.334 .967 4 4 8 11 11 LYS .248 .777 .602 4 5 9 12 12 PRO .686 .417 .586 4 3 7 13 13 PHE 1.183 1.835 1.628 4 7 11 14 14 ILE .817 .904 .862 4 4 8 15 15 SER .715 1.472 1.031 4 2 6 16 16 GLU .667 1.414 1.144 4 5 9 17 17 LYS .701 1.157 .981 4 5 9 18 18 SER .738 .843 .774 4 2 6 19 19 SER .802 1.452 1.064 4 2 6 20 20 LYS .560 2.729 2.068 4 5 9 21 21 SER .510 .873 .654 4 2 6 22 22 LEU .437 1.179 .889 4 4 8 23 23 GLU .580 1.492 1.178 4 5 9 24 24 ILE .630 1.035 .857 4 4 8 25 25 PRO .609 .631 .618 4 3 7 26 26 LEU .571 1.158 .913 4 4 8 27 27 GLY .663 .000 .663 4 0 4 28 28 PHE .571 1.521 1.261 4 7 11 29 29 ASN .539 .745 .650 4 4 8 30 30 GLU 1.190 2.445 1.987 4 5 9 31 31 TYR 1.083 1.376 1.286 4 8 12 32 32 PHE .966 1.441 1.289 4 7 11 33 33 PRO 1.329 1.765 1.531 4 3 7 34 34 ALA .987 .953 .981 4 1 5 35 35 PRO .943 1.588 1.260 4 3 7 36 36 PHE .670 1.903 1.571 4 7 11 37 37 PRO .929 .937 .932 4 3 7 38 38 ILE .896 1.034 .968 4 4 8 39 39 THR .632 1.267 .957 4 3 7 40 40 VAL .604 .937 .765 4 3 7 41 41 ASP .555 1.668 1.243 4 4 8 42 42 LEU .282 .474 .390 4 4 8 43 43 LEU .327 .658 .520 4 4 8 44 44 ASP .396 1.116 .837 4 4 8 45 45 TYR .734 1.646 1.409 4 8 12 46 46 SER 1.177 2.112 1.552 4 2 6 47 47 GLY .847 .000 .847 4 0 4 48 48 ARG .725 4.222 3.396 4 7 11 49 49 SER .864 .949 .893 4 2 6 50 50 TRP .621 .891 .823 4 10 14 51 51 THR .619 .933 .769 4 3 7 52 52 VAL .272 1.421 .953 4 3 7 53 53 ARG .157 1.464 1.172 4 7 11 54 54 MET .525 1.285 .981 4 4 8 55 55 LYS .885 1.724 1.414 4 5 9 56 56 LYS 1.463 2.343 2.000 4 5 9 57 57 ARG 1.212 3.636 2.991 4 7 11 58 58 GLY .971 .000 .971 4 0 4 59 59 GLU 1.222 1.671 1.488 4 5 9 60 60 LYS 1.038 2.492 1.982 4 5 9 61 61 VAL .778 .819 .796 4 3 7 62 62 PHE .589 1.265 1.070 4 7 11 63 63 LEU .360 1.407 1.027 4 4 8 64 64 THR .309 .868 .614 4 3 7 65 65 VAL .361 1.152 .802 4 3 7 66 66 GLY .367 .000 .367 4 0 4 67 67 TRP .232 .144 .174 4 10 14 68 68 GLU .469 1.682 1.292 4 5 9 69 69 ASN .714 .740 .727 4 4 8 70 70 PHE .842 1.185 1.073 4 7 11 71 71 VAL .826 .659 .759 4 3 7 72 72 LYS 1.181 2.577 2.076 4 5 9 73 73 ASP 1.461 1.823 1.652 4 4 8 74 74 ASN 1.473 1.877 1.687 4 4 8 75 75 ASN 1.376 1.630 1.509 4 4 8 76 76 LEU .738 .939 .844 4 4 8 77 77 GLU .651 1.432 1.152 4 5 9 78 78 ASP .787 2.188 1.644 4 4 8 79 79 GLY .700 .000 .700 4 0 4 80 80 LYS .664 1.089 .924 4 5 9 81 81 TYR .728 1.432 1.243 4 8 12 82 82 LEU .540 .856 .715 4 4 8 83 83 GLN .239 .808 .623 4 5 9 84 84 PHE .356 .942 .781 4 7 11 85 85 ILE .413 .603 .517 4 4 8 86 86 TYR .257 1.312 1.082 4 8 12 87 87 ASP 1.143 1.590 1.385 4 4 8 88 88 ARG 1.504 .812 1.115 4 7 11 89 89 ASP .857 .978 .920 4 4 8 90 90 ARG .515 1.719 1.406 4 7 11 91 91 THR .478 .908 .696 4 3 7 92 92 PHE .500 .908 .785 4 7 11 93 93 TYR .455 1.353 1.135 4 8 12 94 94 VAL .493 1.429 1.007 4 3 7 95 95 ILE .483 1.125 .866 4 4 8 96 96 ILE .769 2.061 1.556 4 4 8 97 97 TYR 1.062 1.965 1.717 4 8 12 98 98 GLY .974 .000 .974 4 0 4 99 99 HIS 3.177 4.025 3.709 4 6 10 100 100 ASN 3.291 6.199 4.962 4 4 8 101 101 MET 2.032 3.872 3.092 4 4 8 102 102 CYS 1.447 3.059 2.236 3 2 5 ENDMDL Model RMS deviations: 1.2875 2.0745 1.7413 407 440 847 MODEL 4 1 1 MET 12.443 14.838 13.693 4 4 8 2 2 ALA 9.443 10.150 9.589 4 1 5 3 3 ASP 5.459 8.166 6.946 4 4 8 4 4 THR 2.019 2.598 2.285 4 3 7 5 5 GLY 1.972 .000 1.972 4 0 4 6 6 GLU 2.177 2.937 2.626 4 5 9 7 7 VAL 1.800 1.923 1.854 4 3 7 8 8 GLN 1.355 2.437 2.029 4 5 9 9 9 PHE 1.112 1.967 1.707 4 7 11 10 10 MET 1.034 1.592 1.343 4 4 8 11 11 LYS 1.004 1.683 1.422 4 5 9 12 12 PRO 1.119 1.319 1.209 4 3 7 13 13 PHE .944 1.502 1.326 4 7 11 14 14 ILE .890 1.366 1.153 4 4 8 15 15 SER .998 .740 .920 4 2 6 16 16 GLU .811 1.622 1.324 4 5 9 17 17 LYS .661 2.175 1.680 4 5 9 18 18 SER .618 1.064 .795 4 2 6 19 19 SER .329 1.070 .674 4 2 6 20 20 LYS .231 2.797 2.091 4 5 9 21 21 SER .294 .986 .618 4 2 6 22 22 LEU .430 1.478 1.089 4 4 8 23 23 GLU .455 2.509 1.894 4 5 9 24 24 ILE .860 1.132 1.005 4 4 8 25 25 PRO 1.297 1.742 1.504 4 3 7 26 26 LEU 1.371 1.860 1.634 4 4 8 27 27 GLY 1.438 .000 1.438 4 0 4 28 28 PHE 1.570 3.583 3.011 4 7 11 29 29 ASN 1.711 2.518 2.153 4 4 8 30 30 GLU 1.218 2.035 1.720 4 5 9 31 31 TYR .889 1.229 1.127 4 8 12 32 32 PHE .888 1.685 1.447 4 7 11 33 33 PRO .961 .961 .961 4 3 7 34 34 ALA .954 .953 .953 4 1 5 35 35 PRO 1.040 1.413 1.214 4 3 7 36 36 PHE .647 1.595 1.331 4 7 11 37 37 PRO .500 .792 .641 4 3 7 38 38 ILE .837 .776 .807 4 4 8 39 39 THR 1.117 1.444 1.267 4 3 7 40 40 VAL 1.233 1.537 1.371 4 3 7 41 41 ASP 1.229 1.665 1.463 4 4 8 42 42 LEU 1.145 1.309 1.230 4 4 8 43 43 LEU 1.334 2.093 1.755 4 4 8 44 44 ASP 1.840 1.372 1.623 4 4 8 45 45 TYR 2.157 2.369 2.300 4 8 12 46 46 SER 3.034 2.560 2.884 4 2 6 47 47 GLY 2.337 .000 2.337 4 0 4 48 48 ARG 1.794 1.936 1.886 4 7 11 49 49 SER 1.376 1.452 1.402 4 2 6 50 50 TRP 1.061 1.055 1.056 4 10 14 51 51 THR 1.128 1.527 1.314 4 3 7 52 52 VAL .991 1.456 1.212 4 3 7 53 53 ARG .950 3.533 2.876 4 7 11 54 54 MET 1.483 1.505 1.494 4 4 8 55 55 LYS .934 1.968 1.594 4 5 9 56 56 LYS .499 1.382 1.082 4 5 9 57 57 ARG 1.029 3.218 2.641 4 7 11 58 58 GLY 1.572 .000 1.572 4 0 4 59 59 GLU 1.285 2.702 2.188 4 5 9 60 60 LYS .554 1.641 1.277 4 5 9 61 61 VAL .471 .931 .706 4 3 7 62 62 PHE .319 1.403 1.135 4 7 11 63 63 LEU .344 1.477 1.072 4 4 8 64 64 THR .510 1.411 1.001 4 3 7 65 65 VAL .437 1.218 .863 4 3 7 66 66 GLY .547 .000 .547 4 0 4 67 67 TRP .251 .474 .423 4 10 14 68 68 GLU .553 1.659 1.290 4 5 9 69 69 ASN .684 1.279 1.025 4 4 8 70 70 PHE .461 1.184 .985 4 7 11 71 71 VAL .240 .432 .336 4 3 7 72 72 LYS .285 .892 .692 4 5 9 73 73 ASP .692 .982 .849 4 4 8 74 74 ASN .736 1.347 1.085 4 4 8 75 75 ASN .859 1.404 1.164 4 4 8 76 76 LEU .876 1.337 1.130 4 4 8 77 77 GLU .792 .886 .845 4 5 9 78 78 ASP .687 1.704 1.299 4 4 8 79 79 GLY .827 .000 .827 4 0 4 80 80 LYS .839 1.569 1.296 4 5 9 81 81 TYR .944 2.133 1.825 4 8 12 82 82 LEU .805 1.411 1.149 4 4 8 83 83 GLN .923 2.235 1.776 4 5 9 84 84 PHE 1.127 1.704 1.520 4 7 11 85 85 ILE 1.518 1.935 1.739 4 4 8 86 86 TYR 1.641 5.351 4.470 4 8 12 87 87 ASP 1.584 2.657 2.187 4 4 8 88 88 ARG 2.223 2.725 2.554 4 7 11 89 89 ASP 1.652 2.298 2.001 4 4 8 90 90 ARG 1.145 2.652 2.226 4 7 11 91 91 THR .915 2.031 1.499 4 3 7 92 92 PHE 1.182 1.814 1.613 4 7 11 93 93 TYR 1.114 2.301 1.986 4 8 12 94 94 VAL .964 1.205 1.074 4 3 7 95 95 ILE .819 2.620 1.941 4 4 8 96 96 ILE .957 1.402 1.201 4 4 8 97 97 TYR 1.394 2.186 1.958 4 8 12 98 98 GLY 2.195 .000 2.195 4 0 4 99 99 HIS 3.885 5.204 4.721 4 6 10 100 100 ASN 5.669 6.715 6.214 4 4 8 101 101 MET 8.577 7.009 7.832 4 4 8 102 102 CYS 10.091 10.633 10.311 3 2 5 ENDMDL Model RMS deviations: 2.4400 2.9134 2.6963 407 440 847 MODEL 5 1 1 MET 5.039 5.750 5.406 4 4 8 2 2 ALA 3.585 2.745 3.433 4 1 5 3 3 ASP 1.862 3.341 2.705 4 4 8 4 4 THR 2.697 5.865 4.347 4 3 7 5 5 GLY 2.496 .000 2.496 4 0 4 6 6 GLU 1.303 1.694 1.533 4 5 9 7 7 VAL 1.139 1.343 1.230 4 3 7 8 8 GLN .739 1.086 .947 4 5 9 9 9 PHE .640 1.772 1.465 4 7 11 10 10 MET .659 1.328 1.048 4 4 8 11 11 LYS .785 1.412 1.175 4 5 9 12 12 PRO .706 .322 .574 4 3 7 13 13 PHE .957 1.898 1.621 4 7 11 14 14 ILE .914 1.903 1.493 4 4 8 15 15 SER .938 2.126 1.447 4 2 6 16 16 GLU 1.072 1.705 1.458 4 5 9 17 17 LYS .809 1.273 1.092 4 5 9 18 18 SER .930 .869 .910 4 2 6 19 19 SER 1.153 1.073 1.127 4 2 6 20 20 LYS .899 2.836 2.197 4 5 9 21 21 SER .809 1.294 .997 4 2 6 22 22 LEU 1.000 1.223 1.117 4 4 8 23 23 GLU .639 1.280 1.045 4 5 9 24 24 ILE .726 .992 .869 4 4 8 25 25 PRO .914 .716 .835 4 3 7 26 26 LEU .779 1.579 1.245 4 4 8 27 27 GLY .919 .000 .919 4 0 4 28 28 PHE 1.006 1.418 1.284 4 7 11 29 29 ASN .748 2.641 1.941 4 4 8 30 30 GLU .508 1.659 1.282 4 5 9 31 31 TYR .654 1.490 1.274 4 8 12 32 32 PHE .582 1.237 1.048 4 7 11 33 33 PRO 1.703 2.307 1.984 4 3 7 34 34 ALA 1.748 1.202 1.653 4 1 5 35 35 PRO 2.011 2.954 2.460 4 3 7 36 36 PHE 1.590 2.140 1.958 4 7 11 37 37 PRO .580 .422 .519 4 3 7 38 38 ILE .306 .563 .453 4 4 8 39 39 THR .363 .590 .474 4 3 7 40 40 VAL .390 1.492 1.020 4 3 7 41 41 ASP .575 1.826 1.354 4 4 8 42 42 LEU .682 1.774 1.344 4 4 8 43 43 LEU .764 .670 .719 4 4 8 44 44 ASP 1.269 1.746 1.526 4 4 8 45 45 TYR 1.723 3.159 2.764 4 8 12 46 46 SER 1.827 2.001 1.887 4 2 6 47 47 GLY .792 .000 .792 4 0 4 48 48 ARG .964 3.232 2.643 4 7 11 49 49 SER .766 .402 .667 4 2 6 50 50 TRP .654 1.845 1.598 4 10 14 51 51 THR .601 .604 .602 4 3 7 52 52 VAL .486 1.573 1.093 4 3 7 53 53 ARG .345 1.109 .909 4 7 11 54 54 MET .319 .480 .408 4 4 8 55 55 LYS .347 1.307 1.001 4 5 9 56 56 LYS .897 1.397 1.201 4 5 9 57 57 ARG 2.362 3.704 3.280 4 7 11 58 58 GLY 3.340 .000 3.340 4 0 4 59 59 GLU 2.698 3.352 3.078 4 5 9 60 60 LYS 1.872 1.725 1.792 4 5 9 61 61 VAL 1.102 .979 1.051 4 3 7 62 62 PHE .913 3.370 2.744 4 7 11 63 63 LEU 1.140 1.276 1.210 4 4 8 64 64 THR .644 1.054 .844 4 3 7 65 65 VAL .653 1.534 1.119 4 3 7 66 66 GLY .656 .000 .656 4 0 4 67 67 TRP .524 .365 .416 4 10 14 68 68 GLU .742 1.265 1.064 4 5 9 69 69 ASN .905 1.061 .986 4 4 8 70 70 PHE .512 1.180 .991 4 7 11 71 71 VAL .598 .785 .684 4 3 7 72 72 LYS .943 3.534 2.708 4 5 9 73 73 ASP .823 1.601 1.273 4 4 8 74 74 ASN .525 .864 .715 4 4 8 75 75 ASN .521 .906 .739 4 4 8 76 76 LEU .844 1.139 1.003 4 4 8 77 77 GLU .754 2.983 2.279 4 5 9 78 78 ASP .849 2.051 1.570 4 4 8 79 79 GLY 1.373 .000 1.373 4 0 4 80 80 LYS .962 1.402 1.226 4 5 9 81 81 TYR .739 1.929 1.632 4 8 12 82 82 LEU .568 .771 .677 4 4 8 83 83 GLN .388 1.196 .928 4 5 9 84 84 PHE .548 1.738 1.425 4 7 11 85 85 ILE .687 .835 .765 4 4 8 86 86 TYR 1.034 1.650 1.473 4 8 12 87 87 ASP 1.146 1.029 1.089 4 4 8 88 88 ARG 1.474 1.780 1.675 4 7 11 89 89 ASP .981 1.252 1.125 4 4 8 90 90 ARG 1.070 1.646 1.463 4 7 11 91 91 THR .751 1.020 .876 4 3 7 92 92 PHE .807 1.639 1.395 4 7 11 93 93 TYR .564 1.188 1.023 4 8 12 94 94 VAL .519 .823 .666 4 3 7 95 95 ILE .153 .728 .526 4 4 8 96 96 ILE .488 1.086 .842 4 4 8 97 97 TYR 1.006 1.353 1.248 4 8 12 98 98 GLY 2.988 .000 2.988 4 0 4 99 99 HIS 2.950 5.285 4.499 4 6 10 100 100 ASN 2.987 4.054 3.561 4 4 8 101 101 MET 5.782 5.381 5.586 4 4 8 102 102 CYS 8.041 10.157 8.947 3 2 5 ENDMDL Model RMS deviations: 1.6102 2.2043 1.9416 407 440 847 MODEL 6 1 1 MET 6.926 7.778 7.364 4 4 8 2 2 ALA 5.177 4.590 5.065 4 1 5 3 3 ASP 3.074 2.853 2.966 4 4 8 4 4 THR 3.118 6.069 4.619 4 3 7 5 5 GLY .898 .000 .898 4 0 4 6 6 GLU 1.852 1.994 1.932 4 5 9 7 7 VAL 1.677 1.732 1.701 4 3 7 8 8 GLN 1.785 2.732 2.359 4 5 9 9 9 PHE 1.541 1.732 1.665 4 7 11 10 10 MET 1.398 1.576 1.490 4 4 8 11 11 LYS 1.167 1.614 1.433 4 5 9 12 12 PRO 1.238 1.668 1.438 4 3 7 13 13 PHE .937 4.236 3.426 4 7 11 14 14 ILE .481 .872 .704 4 4 8 15 15 SER 1.122 1.927 1.441 4 2 6 16 16 GLU 1.087 2.599 2.068 4 5 9 17 17 LYS .575 1.149 .938 4 5 9 18 18 SER .473 1.725 1.068 4 2 6 19 19 SER .354 .965 .628 4 2 6 20 20 LYS .485 2.698 2.037 4 5 9 21 21 SER .527 1.128 .780 4 2 6 22 22 LEU .426 .865 .682 4 4 8 23 23 GLU .290 2.011 1.511 4 5 9 24 24 ILE .662 .981 .837 4 4 8 25 25 PRO 1.108 1.467 1.274 4 3 7 26 26 LEU 1.047 1.406 1.240 4 4 8 27 27 GLY 1.180 .000 1.180 4 0 4 28 28 PHE 1.058 1.768 1.548 4 7 11 29 29 ASN .674 .795 .737 4 4 8 30 30 GLU .488 2.099 1.598 4 5 9 31 31 TYR .559 1.486 1.256 4 8 12 32 32 PHE .361 1.182 .967 4 7 11 33 33 PRO .487 .612 .544 4 3 7 34 34 ALA .602 .510 .585 4 1 5 35 35 PRO .718 .941 .821 4 3 7 36 36 PHE .693 1.274 1.099 4 7 11 37 37 PRO .569 .457 .524 4 3 7 38 38 ILE .454 .844 .678 4 4 8 39 39 THR .517 1.193 .873 4 3 7 40 40 VAL .693 1.033 .855 4 3 7 41 41 ASP .636 1.408 1.093 4 4 8 42 42 LEU .432 .467 .450 4 4 8 43 43 LEU .529 .996 .798 4 4 8 44 44 ASP .544 1.053 .839 4 4 8 45 45 TYR .640 2.357 1.959 4 8 12 46 46 SER .897 .834 .877 4 2 6 47 47 GLY .546 .000 .546 4 0 4 48 48 ARG .491 2.976 2.392 4 7 11 49 49 SER .572 .669 .606 4 2 6 50 50 TRP .530 .728 .677 4 10 14 51 51 THR .598 .739 .662 4 3 7 52 52 VAL .529 .791 .654 4 3 7 53 53 ARG .541 3.038 2.446 4 7 11 54 54 MET .854 .727 .793 4 4 8 55 55 LYS .486 2.193 1.666 4 5 9 56 56 LYS .715 1.408 1.152 4 5 9 57 57 ARG .736 2.083 1.720 4 7 11 58 58 GLY .962 .000 .962 4 0 4 59 59 GLU .711 2.754 2.106 4 5 9 60 60 LYS .732 1.575 1.271 4 5 9 61 61 VAL .626 .841 .726 4 3 7 62 62 PHE .644 2.579 2.094 4 7 11 63 63 LEU .812 1.335 1.105 4 4 8 64 64 THR .749 1.419 1.088 4 3 7 65 65 VAL 1.236 1.679 1.442 4 3 7 66 66 GLY .949 .000 .949 4 0 4 67 67 TRP .426 .325 .357 4 10 14 68 68 GLU .225 1.835 1.376 4 5 9 69 69 ASN .156 .709 .513 4 4 8 70 70 PHE .200 .947 .765 4 7 11 71 71 VAL .130 .210 .169 4 3 7 72 72 LYS .119 2.984 2.226 4 5 9 73 73 ASP .138 .847 .607 4 4 8 74 74 ASN .297 1.623 1.166 4 4 8 75 75 ASN .474 .799 .657 4 4 8 76 76 LEU .412 .804 .639 4 4 8 77 77 GLU .706 1.543 1.243 4 5 9 78 78 ASP 1.257 1.368 1.314 4 4 8 79 79 GLY 1.463 .000 1.463 4 0 4 80 80 LYS 1.234 .869 1.047 4 5 9 81 81 TYR 1.218 1.425 1.359 4 8 12 82 82 LEU 1.187 1.762 1.502 4 4 8 83 83 GLN 1.168 2.156 1.785 4 5 9 84 84 PHE 1.182 .850 .984 4 7 11 85 85 ILE 1.168 1.736 1.479 4 4 8 86 86 TYR .854 1.740 1.504 4 8 12 87 87 ASP 1.507 2.083 1.818 4 4 8 88 88 ARG 1.672 1.794 1.750 4 7 11 89 89 ASP 1.016 1.798 1.460 4 4 8 90 90 ARG .759 2.543 2.079 4 7 11 91 91 THR .656 1.324 .998 4 3 7 92 92 PHE .769 .917 .866 4 7 11 93 93 TYR 1.057 1.964 1.716 4 8 12 94 94 VAL .981 1.008 .993 4 3 7 95 95 ILE .987 1.965 1.555 4 4 8 96 96 ILE .684 .878 .787 4 4 8 97 97 TYR .721 2.332 1.949 4 8 12 98 98 GLY 1.533 .000 1.533 4 0 4 99 99 HIS 3.206 2.087 2.593 4 6 10 100 100 ASN 4.182 7.033 5.786 4 4 8 101 101 MET 5.429 4.856 5.150 4 4 8 102 102 CYS 6.400 8.556 7.339 3 2 5 ENDMDL Model RMS deviations: 1.5829 2.2113 1.9350 407 440 847 MODEL 7 1 1 MET 5.744 3.368 4.708 4 4 8 2 2 ALA 5.974 8.302 6.506 4 1 5 3 3 ASP 4.373 6.354 5.454 4 4 8 4 4 THR 1.912 3.381 2.643 4 3 7 5 5 GLY 1.063 .000 1.063 4 0 4 6 6 GLU 1.297 1.905 1.662 4 5 9 7 7 VAL 1.228 1.113 1.180 4 3 7 8 8 GLN 1.064 1.863 1.559 4 5 9 9 9 PHE .958 1.096 1.048 4 7 11 10 10 MET .895 1.238 1.080 4 4 8 11 11 LYS 1.057 1.558 1.358 4 5 9 12 12 PRO .953 1.080 1.009 4 3 7 13 13 PHE .824 1.315 1.160 4 7 11 14 14 ILE 1.028 1.880 1.516 4 4 8 15 15 SER 1.407 1.466 1.427 4 2 6 16 16 GLU 1.759 2.506 2.205 4 5 9 17 17 LYS 1.369 2.162 1.852 4 5 9 18 18 SER 1.052 1.193 1.101 4 2 6 19 19 SER 1.210 2.307 1.658 4 2 6 20 20 LYS 1.059 4.574 3.481 4 5 9 21 21 SER .569 1.093 .784 4 2 6 22 22 LEU .586 1.006 .823 4 4 8 23 23 GLU .375 1.978 1.495 4 5 9 24 24 ILE .315 .773 .590 4 4 8 25 25 PRO .327 .449 .384 4 3 7 26 26 LEU .461 1.275 .959 4 4 8 27 27 GLY .368 .000 .368 4 0 4 28 28 PHE .340 1.074 .881 4 7 11 29 29 ASN .671 .900 .794 4 4 8 30 30 GLU .735 1.014 .900 4 5 9 31 31 TYR .735 1.226 1.087 4 8 12 32 32 PHE .866 1.266 1.137 4 7 11 33 33 PRO 1.412 1.660 1.524 4 3 7 34 34 ALA 1.486 1.340 1.458 4 1 5 35 35 PRO 1.588 1.881 1.720 4 3 7 36 36 PHE 1.240 1.665 1.524 4 7 11 37 37 PRO .725 .714 .721 4 3 7 38 38 ILE .493 1.413 1.058 4 4 8 39 39 THR .330 .527 .426 4 3 7 40 40 VAL .379 1.805 1.216 4 3 7 41 41 ASP .332 1.188 .872 4 4 8 42 42 LEU .259 1.227 .887 4 4 8 43 43 LEU .245 .839 .618 4 4 8 44 44 ASP .538 1.076 .850 4 4 8 45 45 TYR .958 2.041 1.756 4 8 12 46 46 SER 2.396 3.583 2.847 4 2 6 47 47 GLY 2.404 .000 2.404 4 0 4 48 48 ARG 1.637 1.937 1.834 4 7 11 49 49 SER 1.075 1.578 1.265 4 2 6 50 50 TRP .317 .946 .818 4 10 14 51 51 THR .238 .445 .343 4 3 7 52 52 VAL .189 1.446 .958 4 3 7 53 53 ARG .308 2.992 2.394 4 7 11 54 54 MET .590 .593 .591 4 4 8 55 55 LYS .943 2.707 2.113 4 5 9 56 56 LYS .569 1.980 1.523 4 5 9 57 57 ARG 1.273 2.492 2.131 4 7 11 58 58 GLY 1.708 .000 1.708 4 0 4 59 59 GLU 1.028 1.737 1.465 4 5 9 60 60 LYS 1.259 2.318 1.921 4 5 9 61 61 VAL .370 1.723 1.162 4 3 7 62 62 PHE .471 1.398 1.151 4 7 11 63 63 LEU .621 1.085 .884 4 4 8 64 64 THR .328 1.253 .857 4 3 7 65 65 VAL .262 1.064 .724 4 3 7 66 66 GLY .187 .000 .187 4 0 4 67 67 TRP .399 .191 .267 4 10 14 68 68 GLU .623 1.221 1.000 4 5 9 69 69 ASN .644 1.023 .855 4 4 8 70 70 PHE .651 1.306 1.113 4 7 11 71 71 VAL .612 .732 .666 4 3 7 72 72 LYS .736 2.764 2.118 4 5 9 73 73 ASP .754 1.221 1.014 4 4 8 74 74 ASN .606 1.213 .959 4 4 8 75 75 ASN .386 .771 .609 4 4 8 76 76 LEU .487 .917 .734 4 4 8 77 77 GLU .595 2.111 1.622 4 5 9 78 78 ASP .720 1.829 1.390 4 4 8 79 79 GLY 1.181 .000 1.181 4 0 4 80 80 LYS .773 2.414 1.871 4 5 9 81 81 TYR .601 1.474 1.253 4 8 12 82 82 LEU .703 1.195 .980 4 4 8 83 83 GLN .711 1.158 .985 4 5 9 84 84 PHE .865 .900 .888 4 7 11 85 85 ILE .816 1.405 1.149 4 4 8 86 86 TYR .773 1.671 1.436 4 8 12 87 87 ASP 1.027 2.322 1.795 4 4 8 88 88 ARG .775 2.402 1.973 4 7 11 89 89 ASP .717 2.289 1.696 4 4 8 90 90 ARG .953 3.518 2.865 4 7 11 91 91 THR .495 .912 .704 4 3 7 92 92 PHE .183 1.047 .842 4 7 11 93 93 TYR .559 1.415 1.200 4 8 12 94 94 VAL .400 1.380 .953 4 3 7 95 95 ILE .510 1.892 1.385 4 4 8 96 96 ILE .904 2.208 1.687 4 4 8 97 97 TYR 1.563 1.942 1.824 4 8 12 98 98 GLY 2.201 .000 2.201 4 0 4 99 99 HIS 2.924 4.057 3.646 4 6 10 100 100 ASN 2.459 3.582 3.072 4 4 8 101 101 MET 3.278 4.741 4.076 4 4 8 102 102 CYS 3.851 4.905 4.304 3 2 5 ENDMDL Model RMS deviations: 1.4413 2.0505 1.7839 407 440 847 MODEL 8 1 1 MET 1.392 2.616 2.096 4 4 8 2 2 ALA 1.694 3.325 2.123 4 1 5 3 3 ASP 3.059 5.513 4.458 4 4 8 4 4 THR 3.498 5.067 4.242 4 3 7 5 5 GLY 1.642 .000 1.642 4 0 4 6 6 GLU 1.218 1.744 1.533 4 5 9 7 7 VAL .694 .797 .740 4 3 7 8 8 GLN .767 1.374 1.145 4 5 9 9 9 PHE .821 2.033 1.696 4 7 11 10 10 MET .659 1.595 1.220 4 4 8 11 11 LYS .463 1.217 .958 4 5 9 12 12 PRO .575 .822 .692 4 3 7 13 13 PHE .497 1.296 1.076 4 7 11 14 14 ILE .362 1.450 1.057 4 4 8 15 15 SER .354 .884 .587 4 2 6 16 16 GLU .389 2.136 1.613 4 5 9 17 17 LYS .281 2.382 1.785 4 5 9 18 18 SER .208 .585 .378 4 2 6 19 19 SER .223 .755 .472 4 2 6 20 20 LYS .339 2.993 2.242 4 5 9 21 21 SER .221 .545 .363 4 2 6 22 22 LEU .336 .569 .467 4 4 8 23 23 GLU .470 1.682 1.292 4 5 9 24 24 ILE .521 .812 .682 4 4 8 25 25 PRO .739 1.040 .881 4 3 7 26 26 LEU .711 .987 .860 4 4 8 27 27 GLY .990 .000 .990 4 0 4 28 28 PHE .887 2.778 2.279 4 7 11 29 29 ASN .968 1.798 1.444 4 4 8 30 30 GLU .941 3.259 2.509 4 5 9 31 31 TYR .642 1.334 1.151 4 8 12 32 32 PHE .514 1.508 1.242 4 7 11 33 33 PRO 1.099 .885 1.013 4 3 7 34 34 ALA 1.678 1.884 1.721 4 1 5 35 35 PRO 1.448 1.473 1.459 4 3 7 36 36 PHE 1.237 1.569 1.457 4 7 11 37 37 PRO .969 .693 .862 4 3 7 38 38 ILE .836 1.020 .933 4 4 8 39 39 THR .507 .764 .630 4 3 7 40 40 VAL .385 1.146 .805 4 3 7 41 41 ASP .283 1.095 .800 4 4 8 42 42 LEU .355 .440 .400 4 4 8 43 43 LEU .523 .926 .752 4 4 8 44 44 ASP .734 .934 .840 4 4 8 45 45 TYR 1.327 1.878 1.714 4 8 12 46 46 SER 1.897 1.314 1.725 4 2 6 47 47 GLY 1.478 .000 1.478 4 0 4 48 48 ARG .870 1.528 1.327 4 7 11 49 49 SER .712 .751 .725 4 2 6 50 50 TRP .664 .623 .635 4 10 14 51 51 THR .410 .343 .383 4 3 7 52 52 VAL .394 1.005 .722 4 3 7 53 53 ARG .522 1.635 1.342 4 7 11 54 54 MET .313 .622 .493 4 4 8 55 55 LYS .572 1.730 1.344 4 5 9 56 56 LYS 1.167 1.777 1.536 4 5 9 57 57 ARG 1.138 3.479 2.859 4 7 11 58 58 GLY .835 .000 .835 4 0 4 59 59 GLU .622 .945 .818 4 5 9 60 60 LYS .553 2.124 1.625 4 5 9 61 61 VAL .253 .299 .273 4 3 7 62 62 PHE .339 2.933 2.349 4 7 11 63 63 LEU .291 1.034 .759 4 4 8 64 64 THR .427 1.268 .891 4 3 7 65 65 VAL .286 1.203 .816 4 3 7 66 66 GLY .353 .000 .353 4 0 4 67 67 TRP .308 .220 .248 4 10 14 68 68 GLU .590 1.356 1.085 4 5 9 69 69 ASN .701 .801 .753 4 4 8 70 70 PHE .678 1.334 1.140 4 7 11 71 71 VAL .623 .527 .584 4 3 7 72 72 LYS .700 2.422 1.864 4 5 9 73 73 ASP .805 1.320 1.094 4 4 8 74 74 ASN .517 1.541 1.149 4 4 8 75 75 ASN .689 1.097 .916 4 4 8 76 76 LEU .725 1.261 1.028 4 4 8 77 77 GLU .844 1.765 1.431 4 5 9 78 78 ASP .864 1.755 1.383 4 4 8 79 79 GLY .894 .000 .894 4 0 4 80 80 LYS .857 1.817 1.470 4 5 9 81 81 TYR .976 1.528 1.369 4 8 12 82 82 LEU .769 1.417 1.140 4 4 8 83 83 GLN .818 1.158 1.021 4 5 9 84 84 PHE 1.205 2.710 2.281 4 7 11 85 85 ILE 1.224 1.150 1.187 4 4 8 86 86 TYR .586 1.793 1.502 4 8 12 87 87 ASP .921 1.565 1.284 4 4 8 88 88 ARG .933 3.467 2.822 4 7 11 89 89 ASP .738 2.099 1.573 4 4 8 90 90 ARG .365 4.266 3.410 4 7 11 91 91 THR .152 .856 .572 4 3 7 92 92 PHE .360 1.230 1.005 4 7 11 93 93 TYR .978 1.456 1.316 4 8 12 94 94 VAL 1.108 1.504 1.293 4 3 7 95 95 ILE .923 .897 .910 4 4 8 96 96 ILE 1.005 1.651 1.367 4 4 8 97 97 TYR .827 1.633 1.416 4 8 12 98 98 GLY 1.141 .000 1.141 4 0 4 99 99 HIS 2.390 6.405 5.186 4 6 10 100 100 ASN 2.638 3.248 2.959 4 4 8 101 101 MET 3.287 1.978 2.713 4 4 8 102 102 CYS 6.000 7.866 6.808 3 2 5 ENDMDL Model RMS deviations: 1.1631 2.0974 1.7133 407 440 847 MODEL 9 1 1 MET 3.915 2.988 3.483 4 4 8 2 2 ALA 3.845 4.887 4.075 4 1 5 3 3 ASP 2.261 2.301 2.281 4 4 8 4 4 THR 2.333 3.330 2.804 4 3 7 5 5 GLY 1.324 .000 1.324 4 0 4 6 6 GLU 2.026 3.649 3.036 4 5 9 7 7 VAL .675 .903 .781 4 3 7 8 8 GLN .626 1.911 1.484 4 5 9 9 9 PHE .816 1.717 1.455 4 7 11 10 10 MET .691 2.237 1.656 4 4 8 11 11 LYS .646 1.647 1.301 4 5 9 12 12 PRO .673 .590 .639 4 3 7 13 13 PHE .722 2.004 1.656 4 7 11 14 14 ILE .813 3.103 2.268 4 4 8 15 15 SER .968 1.897 1.350 4 2 6 16 16 GLU 1.384 3.936 3.075 4 5 9 17 17 LYS .993 1.219 1.124 4 5 9 18 18 SER .902 .872 .892 4 2 6 19 19 SER .902 1.075 .963 4 2 6 20 20 LYS .449 3.121 2.346 4 5 9 21 21 SER .515 .788 .619 4 2 6 22 22 LEU .666 1.641 1.252 4 4 8 23 23 GLU .802 1.948 1.547 4 5 9 24 24 ILE .906 1.093 1.004 4 4 8 25 25 PRO .931 .897 .917 4 3 7 26 26 LEU .918 2.163 1.662 4 4 8 27 27 GLY .974 .000 .974 4 0 4 28 28 PHE .959 1.060 1.025 4 7 11 29 29 ASN 1.091 2.885 2.181 4 4 8 30 30 GLU 1.167 2.924 2.314 4 5 9 31 31 TYR 1.161 1.581 1.455 4 8 12 32 32 PHE 1.126 1.622 1.461 4 7 11 33 33 PRO .593 .831 .705 4 3 7 34 34 ALA .449 .763 .527 4 1 5 35 35 PRO .223 .401 .312 4 3 7 36 36 PHE .279 1.145 .929 4 7 11 37 37 PRO .316 .355 .334 4 3 7 38 38 ILE .580 .866 .737 4 4 8 39 39 THR .537 .711 .618 4 3 7 40 40 VAL .470 1.075 .789 4 3 7 41 41 ASP .538 2.013 1.473 4 4 8 42 42 LEU .561 .664 .614 4 4 8 43 43 LEU .671 1.408 1.103 4 4 8 44 44 ASP .769 1.071 .932 4 4 8 45 45 TYR 1.465 1.896 1.764 4 8 12 46 46 SER 1.810 1.676 1.766 4 2 6 47 47 GLY 1.749 .000 1.749 4 0 4 48 48 ARG 1.099 2.070 1.779 4 7 11 49 49 SER .682 .796 .722 4 2 6 50 50 TRP .473 .378 .408 4 10 14 51 51 THR .330 .448 .385 4 3 7 52 52 VAL .541 1.480 1.052 4 3 7 53 53 ARG .446 3.242 2.600 4 7 11 54 54 MET .804 1.429 1.159 4 4 8 55 55 LYS .446 1.235 .967 4 5 9 56 56 LYS 1.279 1.122 1.194 4 5 9 57 57 ARG 1.500 1.362 1.414 4 7 11 58 58 GLY 2.031 .000 2.031 4 0 4 59 59 GLU 2.149 4.296 3.508 4 5 9 60 60 LYS 1.287 3.086 2.455 4 5 9 61 61 VAL .497 .666 .576 4 3 7 62 62 PHE .440 1.468 1.201 4 7 11 63 63 LEU .512 1.246 .952 4 4 8 64 64 THR .413 1.161 .822 4 3 7 65 65 VAL .430 1.300 .911 4 3 7 66 66 GLY .504 .000 .504 4 0 4 67 67 TRP .518 .619 .592 4 10 14 68 68 GLU .728 1.772 1.407 4 5 9 69 69 ASN .704 1.236 1.006 4 4 8 70 70 PHE .433 1.140 .947 4 7 11 71 71 VAL .332 1.661 1.116 4 3 7 72 72 LYS .696 2.819 2.151 4 5 9 73 73 ASP .800 1.425 1.156 4 4 8 74 74 ASN .796 1.988 1.514 4 4 8 75 75 ASN .651 .843 .753 4 4 8 76 76 LEU .506 1.140 .882 4 4 8 77 77 GLU .504 1.149 .920 4 5 9 78 78 ASP .710 1.704 1.306 4 4 8 79 79 GLY .883 .000 .883 4 0 4 80 80 LYS .842 1.090 .987 4 5 9 81 81 TYR .781 1.349 1.190 4 8 12 82 82 LEU .670 .805 .741 4 4 8 83 83 GLN .581 .837 .734 4 5 9 84 84 PHE .703 1.250 1.084 4 7 11 85 85 ILE .831 1.015 .928 4 4 8 86 86 TYR .792 1.251 1.119 4 8 12 87 87 ASP 1.073 1.548 1.332 4 4 8 88 88 ARG 1.365 1.611 1.526 4 7 11 89 89 ASP .847 2.018 1.547 4 4 8 90 90 ARG .849 3.125 2.545 4 7 11 91 91 THR .634 1.310 .983 4 3 7 92 92 PHE .606 1.352 1.138 4 7 11 93 93 TYR .695 1.178 1.042 4 8 12 94 94 VAL .758 1.934 1.390 4 3 7 95 95 ILE .560 1.048 .840 4 4 8 96 96 ILE .653 .975 .830 4 4 8 97 97 TYR .760 .777 .771 4 8 12 98 98 GLY 2.591 .000 2.591 4 0 4 99 99 HIS 3.774 5.585 4.941 4 6 10 100 100 ASN 3.054 5.097 4.202 4 4 8 101 101 MET 3.267 5.290 4.396 4 4 8 102 102 CYS 3.023 1.497 2.526 3 2 5 ENDMDL Model RMS deviations: 1.2646 2.0299 1.7056 407 440 847 MODEL 10 1 1 MET 5.753 8.005 6.970 4 4 8 2 2 ALA 5.489 7.888 6.046 4 1 5 3 3 ASP 2.925 4.757 3.949 4 4 8 4 4 THR 3.350 5.241 4.265 4 3 7 5 5 GLY 1.209 .000 1.209 4 0 4 6 6 GLU .976 1.292 1.162 4 5 9 7 7 VAL .373 .467 .416 4 3 7 8 8 GLN .573 .996 .835 4 5 9 9 9 PHE .685 1.164 1.016 4 7 11 10 10 MET .690 1.107 .922 4 4 8 11 11 LYS .700 .830 .775 4 5 9 12 12 PRO .836 1.240 1.028 4 3 7 13 13 PHE .648 1.746 1.446 4 7 11 14 14 ILE .491 1.530 1.137 4 4 8 15 15 SER .820 2.312 1.493 4 2 6 16 16 GLU .991 1.820 1.509 4 5 9 17 17 LYS .688 1.888 1.480 4 5 9 18 18 SER .365 .441 .392 4 2 6 19 19 SER .475 .980 .686 4 2 6 20 20 LYS .518 2.339 1.777 4 5 9 21 21 SER .519 .753 .607 4 2 6 22 22 LEU .356 1.181 .872 4 4 8 23 23 GLU .510 1.165 .933 4 5 9 24 24 ILE .773 1.187 1.002 4 4 8 25 25 PRO .773 .824 .795 4 3 7 26 26 LEU .887 1.635 1.315 4 4 8 27 27 GLY 1.020 .000 1.020 4 0 4 28 28 PHE .842 1.409 1.234 4 7 11 29 29 ASN .732 1.101 .935 4 4 8 30 30 GLU .769 1.182 1.019 4 5 9 31 31 TYR .836 1.268 1.142 4 8 12 32 32 PHE .827 1.397 1.221 4 7 11 33 33 PRO .685 .483 .607 4 3 7 34 34 ALA .702 1.014 .774 4 1 5 35 35 PRO .514 .546 .528 4 3 7 36 36 PHE .665 1.061 .937 4 7 11 37 37 PRO .847 1.098 .963 4 3 7 38 38 ILE .557 .993 .805 4 4 8 39 39 THR .347 1.183 .818 4 3 7 40 40 VAL .478 1.216 .874 4 3 7 41 41 ASP .577 1.156 .914 4 4 8 42 42 LEU .480 1.315 .990 4 4 8 43 43 LEU .471 .902 .719 4 4 8 44 44 ASP .656 .985 .837 4 4 8 45 45 TYR .714 2.721 2.259 4 8 12 46 46 SER 1.083 1.369 1.186 4 2 6 47 47 GLY .730 .000 .730 4 0 4 48 48 ARG .626 2.012 1.649 4 7 11 49 49 SER .482 .572 .514 4 2 6 50 50 TRP .460 .492 .483 4 10 14 51 51 THR .570 .716 .637 4 3 7 52 52 VAL .503 1.538 1.076 4 3 7 53 53 ARG .547 2.639 2.131 4 7 11 54 54 MET .578 .529 .554 4 4 8 55 55 LYS .358 3.338 2.500 4 5 9 56 56 LYS .656 .805 .742 4 5 9 57 57 ARG .734 4.723 3.793 4 7 11 58 58 GLY .511 .000 .511 4 0 4 59 59 GLU .685 2.127 1.650 4 5 9 60 60 LYS .712 2.250 1.743 4 5 9 61 61 VAL .647 1.612 1.163 4 3 7 62 62 PHE .722 1.560 1.318 4 7 11 63 63 LEU .495 1.072 .835 4 4 8 64 64 THR .503 1.455 1.025 4 3 7 65 65 VAL 1.179 2.431 1.824 4 3 7 66 66 GLY .983 .000 .983 4 0 4 67 67 TRP .450 .259 .325 4 10 14 68 68 GLU .376 1.297 .998 4 5 9 69 69 ASN .238 .762 .564 4 4 8 70 70 PHE .230 .871 .708 4 7 11 71 71 VAL .488 .759 .619 4 3 7 72 72 LYS .518 1.864 1.432 4 5 9 73 73 ASP .840 1.248 1.064 4 4 8 74 74 ASN 1.026 1.027 1.026 4 4 8 75 75 ASN .934 1.398 1.189 4 4 8 76 76 LEU .653 1.126 .921 4 4 8 77 77 GLU .470 1.574 1.214 4 5 9 78 78 ASP .787 1.419 1.147 4 4 8 79 79 GLY .855 .000 .855 4 0 4 80 80 LYS .446 1.580 1.215 4 5 9 81 81 TYR .407 1.087 .918 4 8 12 82 82 LEU .622 1.539 1.174 4 4 8 83 83 GLN .813 1.471 1.223 4 5 9 84 84 PHE .531 .807 .719 4 7 11 85 85 ILE .601 1.085 .877 4 4 8 86 86 TYR .867 1.270 1.151 4 8 12 87 87 ASP 1.516 1.933 1.737 4 4 8 88 88 ARG 1.447 1.755 1.650 4 7 11 89 89 ASP 1.189 .882 1.047 4 4 8 90 90 ARG .798 1.375 1.198 4 7 11 91 91 THR .327 1.582 1.065 4 3 7 92 92 PHE .500 .992 .847 4 7 11 93 93 TYR .542 1.294 1.102 4 8 12 94 94 VAL .512 .645 .573 4 3 7 95 95 ILE .331 .980 .732 4 4 8 96 96 ILE .710 1.306 1.051 4 4 8 97 97 TYR .792 1.686 1.451 4 8 12 98 98 GLY 3.010 .000 3.010 4 0 4 99 99 HIS 2.943 7.857 6.364 4 6 10 100 100 ASN 1.670 2.956 2.401 4 4 8 101 101 MET 1.629 2.940 2.377 4 4 8 102 102 CYS 4.330 6.030 5.078 3 2 5 ENDMDL Model RMS deviations: 1.2819 2.1346 1.7767 407 440 847 MODEL 11 1 1 MET 6.151 9.107 7.771 4 4 8 2 2 ALA 4.785 4.337 4.698 4 1 5 3 3 ASP 2.979 3.096 3.038 4 4 8 4 4 THR 1.955 4.072 3.048 4 3 7 5 5 GLY 1.629 .000 1.629 4 0 4 6 6 GLU 1.271 1.193 1.228 4 5 9 7 7 VAL 1.121 1.664 1.380 4 3 7 8 8 GLN .874 2.260 1.783 4 5 9 9 9 PHE .599 .977 .859 4 7 11 10 10 MET .576 2.273 1.658 4 4 8 11 11 LYS .555 .930 .785 4 5 9 12 12 PRO .685 .554 .632 4 3 7 13 13 PHE .802 1.080 .988 4 7 11 14 14 ILE .790 .812 .801 4 4 8 15 15 SER .654 1.247 .897 4 2 6 16 16 GLU .616 .972 .833 4 5 9 17 17 LYS .498 2.406 1.824 4 5 9 18 18 SER .477 .550 .503 4 2 6 19 19 SER .615 1.040 .783 4 2 6 20 20 LYS .633 3.029 2.297 4 5 9 21 21 SER .382 .502 .426 4 2 6 22 22 LEU .411 .951 .733 4 4 8 23 23 GLU .386 1.560 1.191 4 5 9 24 24 ILE .464 .739 .617 4 4 8 25 25 PRO .845 .898 .868 4 3 7 26 26 LEU 1.176 1.142 1.159 4 4 8 27 27 GLY 1.339 .000 1.339 4 0 4 28 28 PHE 1.178 1.042 1.093 4 7 11 29 29 ASN 1.336 1.350 1.343 4 4 8 30 30 GLU 1.268 2.331 1.933 4 5 9 31 31 TYR .913 1.201 1.113 4 8 12 32 32 PHE 1.012 .901 .943 4 7 11 33 33 PRO 1.516 1.716 1.605 4 3 7 34 34 ALA 1.661 1.266 1.590 4 1 5 35 35 PRO 1.547 1.759 1.641 4 3 7 36 36 PHE 1.288 1.919 1.716 4 7 11 37 37 PRO 1.054 .901 .992 4 3 7 38 38 ILE 1.028 1.136 1.083 4 4 8 39 39 THR .791 .910 .844 4 3 7 40 40 VAL .521 .898 .707 4 3 7 41 41 ASP .597 1.812 1.349 4 4 8 42 42 LEU .592 1.488 1.132 4 4 8 43 43 LEU .583 1.237 .967 4 4 8 44 44 ASP .607 .996 .825 4 4 8 45 45 TYR .917 2.783 2.333 4 8 12 46 46 SER .701 .675 .693 4 2 6 47 47 GLY .480 .000 .480 4 0 4 48 48 ARG .599 1.787 1.471 4 7 11 49 49 SER .693 .976 .799 4 2 6 50 50 TRP .570 .657 .633 4 10 14 51 51 THR .506 1.992 1.359 4 3 7 52 52 VAL .568 .885 .721 4 3 7 53 53 ARG .688 1.376 1.173 4 7 11 54 54 MET .482 .401 .443 4 4 8 55 55 LYS .732 1.632 1.311 4 5 9 56 56 LYS 1.587 2.371 2.060 4 5 9 57 57 ARG 1.482 2.561 2.230 4 7 11 58 58 GLY 1.933 .000 1.933 4 0 4 59 59 GLU 1.483 2.450 2.077 4 5 9 60 60 LYS .722 1.015 .897 4 5 9 61 61 VAL .650 .890 .762 4 3 7 62 62 PHE .533 1.258 1.053 4 7 11 63 63 LEU .458 .965 .755 4 4 8 64 64 THR .440 .863 .656 4 3 7 65 65 VAL .333 1.240 .850 4 3 7 66 66 GLY .310 .000 .310 4 0 4 67 67 TRP .161 .484 .418 4 10 14 68 68 GLU .102 1.229 .919 4 5 9 69 69 ASN .146 .662 .480 4 4 8 70 70 PHE .349 .901 .749 4 7 11 71 71 VAL .419 .339 .387 4 3 7 72 72 LYS .400 2.012 1.523 4 5 9 73 73 ASP .464 .632 .554 4 4 8 74 74 ASN .767 2.468 1.827 4 4 8 75 75 ASN .774 2.788 2.046 4 4 8 76 76 LEU .563 1.505 1.136 4 4 8 77 77 GLU .554 1.887 1.454 4 5 9 78 78 ASP .966 1.807 1.448 4 4 8 79 79 GLY 1.186 .000 1.186 4 0 4 80 80 LYS .939 1.472 1.263 4 5 9 81 81 TYR .719 1.117 1.002 4 8 12 82 82 LEU .701 .897 .805 4 4 8 83 83 GLN .757 1.612 1.303 4 5 9 84 84 PHE .662 .739 .712 4 7 11 85 85 ILE .681 .792 .739 4 4 8 86 86 TYR .775 2.174 1.830 4 8 12 87 87 ASP 1.312 1.508 1.413 4 4 8 88 88 ARG 1.903 1.235 1.512 4 7 11 89 89 ASP 1.264 .953 1.119 4 4 8 90 90 ARG 1.036 3.268 2.681 4 7 11 91 91 THR .786 1.391 1.087 4 3 7 92 92 PHE .785 1.055 .966 4 7 11 93 93 TYR .852 2.151 1.824 4 8 12 94 94 VAL .920 1.027 .967 4 3 7 95 95 ILE .838 1.387 1.146 4 4 8 96 96 ILE .747 1.515 1.194 4 4 8 97 97 TYR 1.427 1.934 1.781 4 8 12 98 98 GLY 3.139 .000 3.139 4 0 4 99 99 HIS 3.066 7.574 6.179 4 6 10 100 100 ASN 2.243 1.989 2.120 4 4 8 101 101 MET 5.157 8.199 6.849 4 4 8 102 102 CYS 6.778 7.219 6.958 3 2 5 ENDMDL Model RMS deviations: 1.5186 2.2350 1.9243 407 440 847 MODEL 12 1 1 MET 9.304 8.491 8.906 4 4 8 2 2 ALA 7.414 7.153 7.362 4 1 5 3 3 ASP 5.378 8.040 6.840 4 4 8 4 4 THR 2.331 3.738 3.015 4 3 7 5 5 GLY .861 .000 .861 4 0 4 6 6 GLU 1.837 2.430 2.186 4 5 9 7 7 VAL 1.547 1.582 1.562 4 3 7 8 8 GLN 1.292 2.331 1.939 4 5 9 9 9 PHE .769 1.402 1.211 4 7 11 10 10 MET .576 1.034 .837 4 4 8 11 11 LYS .294 1.391 1.055 4 5 9 12 12 PRO .660 .790 .718 4 3 7 13 13 PHE .862 1.471 1.284 4 7 11 14 14 ILE .778 2.242 1.678 4 4 8 15 15 SER .531 1.589 1.014 4 2 6 16 16 GLU .434 1.519 1.168 4 5 9 17 17 LYS .626 1.268 1.033 4 5 9 18 18 SER .769 .924 .824 4 2 6 19 19 SER .542 1.346 .894 4 2 6 20 20 LYS .609 1.655 1.299 4 5 9 21 21 SER .284 .691 .461 4 2 6 22 22 LEU .339 .859 .653 4 4 8 23 23 GLU .563 1.263 1.014 4 5 9 24 24 ILE .648 1.048 .871 4 4 8 25 25 PRO .836 .818 .828 4 3 7 26 26 LEU 1.038 1.531 1.308 4 4 8 27 27 GLY 1.169 .000 1.169 4 0 4 28 28 PHE .881 1.303 1.168 4 7 11 29 29 ASN .855 1.866 1.452 4 4 8 30 30 GLU 1.109 1.847 1.562 4 5 9 31 31 TYR 1.103 1.425 1.326 4 8 12 32 32 PHE 1.108 1.296 1.231 4 7 11 33 33 PRO 1.269 1.562 1.402 4 3 7 34 34 ALA .819 .964 .850 4 1 5 35 35 PRO .553 .933 .740 4 3 7 36 36 PHE .443 1.264 1.043 4 7 11 37 37 PRO .839 .827 .834 4 3 7 38 38 ILE .870 1.128 1.007 4 4 8 39 39 THR .947 1.112 1.021 4 3 7 40 40 VAL 1.076 1.408 1.229 4 3 7 41 41 ASP 1.060 2.132 1.684 4 4 8 42 42 LEU 1.095 .918 1.010 4 4 8 43 43 LEU 1.357 1.477 1.419 4 4 8 44 44 ASP 1.972 2.388 2.190 4 4 8 45 45 TYR 2.472 2.734 2.649 4 8 12 46 46 SER 2.601 1.997 2.417 4 2 6 47 47 GLY 2.041 .000 2.041 4 0 4 48 48 ARG 1.649 2.857 2.486 4 7 11 49 49 SER 1.390 2.645 1.903 4 2 6 50 50 TRP 1.277 1.073 1.135 4 10 14 51 51 THR 1.094 1.514 1.291 4 3 7 52 52 VAL .673 .894 .776 4 3 7 53 53 ARG .277 2.744 2.195 4 7 11 54 54 MET .254 .578 .446 4 4 8 55 55 LYS .457 1.685 1.293 4 5 9 56 56 LYS 1.092 2.301 1.863 4 5 9 57 57 ARG 1.131 2.689 2.251 4 7 11 58 58 GLY 1.771 .000 1.771 4 0 4 59 59 GLU 1.695 2.708 2.313 4 5 9 60 60 LYS 1.238 2.420 1.984 4 5 9 61 61 VAL .889 1.030 .952 4 3 7 62 62 PHE .438 1.449 1.185 4 7 11 63 63 LEU .581 1.332 1.027 4 4 8 64 64 THR .480 1.154 .838 4 3 7 65 65 VAL .537 1.433 1.022 4 3 7 66 66 GLY .282 .000 .282 4 0 4 67 67 TRP .213 .308 .284 4 10 14 68 68 GLU .184 2.036 1.522 4 5 9 69 69 ASN .212 .825 .602 4 4 8 70 70 PHE .316 1.503 1.214 4 7 11 71 71 VAL .666 .988 .819 4 3 7 72 72 LYS .713 2.653 2.034 4 5 9 73 73 ASP .627 1.184 .948 4 4 8 74 74 ASN .691 .787 .740 4 4 8 75 75 ASN 1.146 1.597 1.390 4 4 8 76 76 LEU 1.295 1.406 1.352 4 4 8 77 77 GLU 1.013 1.644 1.399 4 5 9 78 78 ASP .827 1.827 1.418 4 4 8 79 79 GLY .936 .000 .936 4 0 4 80 80 LYS .611 1.317 1.063 4 5 9 81 81 TYR .337 1.276 1.060 4 8 12 82 82 LEU .462 1.263 .951 4 4 8 83 83 GLN .917 1.165 1.062 4 5 9 84 84 PHE .942 1.050 1.012 4 7 11 85 85 ILE 1.345 1.784 1.580 4 4 8 86 86 TYR 1.507 1.772 1.688 4 8 12 87 87 ASP 1.638 2.176 1.926 4 4 8 88 88 ARG 1.767 2.552 2.298 4 7 11 89 89 ASP 1.710 1.809 1.760 4 4 8 90 90 ARG 1.209 1.074 1.125 4 7 11 91 91 THR 1.293 1.653 1.458 4 3 7 92 92 PHE 1.115 1.321 1.250 4 7 11 93 93 TYR 1.213 4.770 3.957 4 8 12 94 94 VAL 1.441 2.091 1.749 4 3 7 95 95 ILE 1.288 1.760 1.542 4 4 8 96 96 ILE .581 1.732 1.292 4 4 8 97 97 TYR .474 1.495 1.251 4 8 12 98 98 GLY 2.041 .000 2.041 4 0 4 99 99 HIS 2.690 5.814 4.814 4 6 10 100 100 ASN 3.957 4.989 4.502 4 4 8 101 101 MET 2.979 5.732 4.568 4 4 8 102 102 CYS 3.673 4.287 3.930 3 2 5 ENDMDL Model RMS deviations: 1.7978 2.3526 2.1043 407 440 847 MODEL 13 1 1 MET 7.622 9.233 8.466 4 4 8 2 2 ALA 4.180 3.440 4.043 4 1 5 3 3 ASP 3.191 5.010 4.200 4 4 8 4 4 THR 1.788 2.441 2.093 4 3 7 5 5 GLY 1.196 .000 1.196 4 0 4 6 6 GLU 1.009 1.707 1.439 4 5 9 7 7 VAL 1.076 1.528 1.289 4 3 7 8 8 GLN 1.329 1.182 1.250 4 5 9 9 9 PHE .862 3.535 2.867 4 7 11 10 10 MET .913 1.128 1.026 4 4 8 11 11 LYS .778 1.417 1.177 4 5 9 12 12 PRO .594 .795 .687 4 3 7 13 13 PHE .393 1.105 .912 4 7 11 14 14 ILE .401 1.071 .809 4 4 8 15 15 SER .418 1.098 .720 4 2 6 16 16 GLU .404 1.073 .844 4 5 9 17 17 LYS .767 1.666 1.343 4 5 9 18 18 SER .695 .981 .802 4 2 6 19 19 SER .698 1.428 1.002 4 2 6 20 20 LYS .320 1.346 1.025 4 5 9 21 21 SER .308 .856 .555 4 2 6 22 22 LEU .312 1.094 .804 4 4 8 23 23 GLU .498 1.133 .907 4 5 9 24 24 ILE .626 1.215 .967 4 4 8 25 25 PRO 1.334 1.641 1.474 4 3 7 26 26 LEU 1.418 2.029 1.750 4 4 8 27 27 GLY 1.733 .000 1.733 4 0 4 28 28 PHE 1.501 2.455 2.157 4 7 11 29 29 ASN .888 1.219 1.066 4 4 8 30 30 GLU .856 1.653 1.358 4 5 9 31 31 TYR 1.258 2.324 2.032 4 8 12 32 32 PHE 1.024 1.955 1.678 4 7 11 33 33 PRO 1.206 1.238 1.220 4 3 7 34 34 ALA 1.008 1.022 1.011 4 1 5 35 35 PRO .974 1.505 1.230 4 3 7 36 36 PHE .881 1.852 1.570 4 7 11 37 37 PRO .780 .563 .696 4 3 7 38 38 ILE .645 1.368 1.069 4 4 8 39 39 THR .328 1.233 .844 4 3 7 40 40 VAL .338 .885 .633 4 3 7 41 41 ASP .319 1.198 .877 4 4 8 42 42 LEU .376 1.397 1.023 4 4 8 43 43 LEU .421 .684 .568 4 4 8 44 44 ASP .441 .891 .703 4 4 8 45 45 TYR .773 3.049 2.529 4 8 12 46 46 SER 1.325 1.026 1.234 4 2 6 47 47 GLY 1.567 .000 1.567 4 0 4 48 48 ARG .528 3.848 3.087 4 7 11 49 49 SER .259 .483 .350 4 2 6 50 50 TRP .492 1.133 .993 4 10 14 51 51 THR .501 .799 .646 4 3 7 52 52 VAL .301 .802 .572 4 3 7 53 53 ARG .226 1.199 .966 4 7 11 54 54 MET .662 .606 .635 4 4 8 55 55 LYS .662 2.173 1.679 4 5 9 56 56 LYS .914 1.370 1.189 4 5 9 57 57 ARG .913 1.715 1.475 4 7 11 58 58 GLY .514 .000 .514 4 0 4 59 59 GLU .581 3.695 2.781 4 5 9 60 60 LYS .524 3.262 2.457 4 5 9 61 61 VAL .432 .741 .584 4 3 7 62 62 PHE .430 1.363 1.118 4 7 11 63 63 LEU .428 1.169 .880 4 4 8 64 64 THR .656 1.351 1.014 4 3 7 65 65 VAL .859 1.259 1.049 4 3 7 66 66 GLY .718 .000 .718 4 0 4 67 67 TRP .536 .485 .500 4 10 14 68 68 GLU .346 1.643 1.246 4 5 9 69 69 ASN .476 .967 .762 4 4 8 70 70 PHE .357 1.121 .919 4 7 11 71 71 VAL .237 .413 .324 4 3 7 72 72 LYS .410 2.093 1.583 4 5 9 73 73 ASP .377 1.083 .811 4 4 8 74 74 ASN .420 .741 .602 4 4 8 75 75 ASN .422 .653 .550 4 4 8 76 76 LEU .401 .815 .642 4 4 8 77 77 GLU .336 1.690 1.279 4 5 9 78 78 ASP .353 1.405 1.024 4 4 8 79 79 GLY .437 .000 .437 4 0 4 80 80 LYS .451 .808 .673 4 5 9 81 81 TYR .573 1.100 .957 4 8 12 82 82 LEU .503 .997 .789 4 4 8 83 83 GLN .371 1.127 .876 4 5 9 84 84 PHE .341 1.034 .850 4 7 11 85 85 ILE .353 .674 .538 4 4 8 86 86 TYR .595 1.433 1.220 4 8 12 87 87 ASP 1.362 1.331 1.346 4 4 8 88 88 ARG 1.091 1.488 1.357 4 7 11 89 89 ASP .847 1.465 1.197 4 4 8 90 90 ARG .791 3.220 2.612 4 7 11 91 91 THR .277 .914 .634 4 3 7 92 92 PHE .410 1.100 .912 4 7 11 93 93 TYR .313 1.102 .918 4 8 12 94 94 VAL .804 1.917 1.394 4 3 7 95 95 ILE .788 1.054 .931 4 4 8 96 96 ILE .942 .910 .926 4 4 8 97 97 TYR .994 1.337 1.234 4 8 12 98 98 GLY 1.474 .000 1.474 4 0 4 99 99 HIS 1.152 3.967 3.158 4 6 10 100 100 ASN 1.096 3.053 2.294 4 4 8 101 101 MET 1.860 3.654 2.899 4 4 8 102 102 CYS 2.818 5.183 3.938 3 2 5 ENDMDL Model RMS deviations: 1.2394 2.0469 1.7072 407 440 847 MODEL 14 1 1 MET 4.075 2.444 3.360 4 4 8 2 2 ALA 5.079 6.115 5.303 4 1 5 3 3 ASP 4.431 6.126 5.346 4 4 8 4 4 THR 2.366 1.219 1.959 4 3 7 5 5 GLY 2.069 .000 2.069 4 0 4 6 6 GLU 1.050 1.505 1.322 4 5 9 7 7 VAL .791 .794 .792 4 3 7 8 8 GLN .959 1.352 1.193 4 5 9 9 9 PHE .927 1.913 1.625 4 7 11 10 10 MET .610 2.349 1.716 4 4 8 11 11 LYS .825 1.351 1.147 4 5 9 12 12 PRO 1.094 1.378 1.224 4 3 7 13 13 PHE 1.000 1.695 1.481 4 7 11 14 14 ILE .804 .727 .766 4 4 8 15 15 SER .828 1.210 .972 4 2 6 16 16 GLU .717 2.408 1.858 4 5 9 17 17 LYS .555 2.114 1.618 4 5 9 18 18 SER .314 .327 .318 4 2 6 19 19 SER .568 .838 .670 4 2 6 20 20 LYS .511 1.709 1.319 4 5 9 21 21 SER .358 1.226 .766 4 2 6 22 22 LEU .650 1.462 1.131 4 4 8 23 23 GLU .626 1.721 1.349 4 5 9 24 24 ILE .845 .853 .849 4 4 8 25 25 PRO .768 .939 .845 4 3 7 26 26 LEU .476 1.208 .918 4 4 8 27 27 GLY .423 .000 .423 4 0 4 28 28 PHE .481 1.388 1.144 4 7 11 29 29 ASN .288 .811 .609 4 4 8 30 30 GLU .435 2.647 1.994 4 5 9 31 31 TYR .648 1.355 1.168 4 8 12 32 32 PHE .551 1.018 .877 4 7 11 33 33 PRO .472 .982 .735 4 3 7 34 34 ALA .493 .499 .494 4 1 5 35 35 PRO 1.015 1.196 1.096 4 3 7 36 36 PHE 1.128 1.471 1.356 4 7 11 37 37 PRO 1.010 .836 .940 4 3 7 38 38 ILE 1.271 2.264 1.836 4 4 8 39 39 THR 1.103 1.340 1.210 4 3 7 40 40 VAL .849 1.045 .938 4 3 7 41 41 ASP .861 1.013 .940 4 4 8 42 42 LEU .898 .731 .819 4 4 8 43 43 LEU 1.403 2.153 1.817 4 4 8 44 44 ASP 2.413 3.145 2.803 4 4 8 45 45 TYR 3.368 3.724 3.610 4 8 12 46 46 SER 4.691 4.974 4.787 4 2 6 47 47 GLY 3.963 .000 3.963 4 0 4 48 48 ARG 2.807 5.067 4.382 4 7 11 49 49 SER 1.559 2.003 1.720 4 2 6 50 50 TRP .723 1.136 1.035 4 10 14 51 51 THR .562 .770 .659 4 3 7 52 52 VAL .382 1.575 1.071 4 3 7 53 53 ARG .479 3.266 2.621 4 7 11 54 54 MET 1.092 1.176 1.135 4 4 8 55 55 LYS .684 1.327 1.089 4 5 9 56 56 LYS .357 1.375 1.052 4 5 9 57 57 ARG .308 1.092 .891 4 7 11 58 58 GLY .285 .000 .285 4 0 4 59 59 GLU .533 1.739 1.344 4 5 9 60 60 LYS .354 1.268 .974 4 5 9 61 61 VAL .552 .564 .557 4 3 7 62 62 PHE .691 1.441 1.222 4 7 11 63 63 LEU .676 1.781 1.347 4 4 8 64 64 THR .523 1.621 1.132 4 3 7 65 65 VAL .361 1.179 .819 4 3 7 66 66 GLY .264 .000 .264 4 0 4 67 67 TRP .561 .669 .640 4 10 14 68 68 GLU .718 1.929 1.516 4 5 9 69 69 ASN .696 1.088 .913 4 4 8 70 70 PHE .920 1.472 1.299 4 7 11 71 71 VAL 1.009 2.119 1.583 4 3 7 72 72 LYS .915 2.635 2.056 4 5 9 73 73 ASP .908 1.385 1.171 4 4 8 74 74 ASN .904 1.537 1.261 4 4 8 75 75 ASN .980 1.088 1.035 4 4 8 76 76 LEU .959 1.148 1.057 4 4 8 77 77 GLU 1.039 1.710 1.451 4 5 9 78 78 ASP .885 1.090 .993 4 4 8 79 79 GLY .453 .000 .453 4 0 4 80 80 LYS .422 .981 .784 4 5 9 81 81 TYR .396 1.018 .862 4 8 12 82 82 LEU .709 1.523 1.188 4 4 8 83 83 GLN .617 1.016 .862 4 5 9 84 84 PHE .488 1.169 .978 4 7 11 85 85 ILE .573 .830 .713 4 4 8 86 86 TYR .510 1.528 1.282 4 8 12 87 87 ASP 1.091 2.054 1.644 4 4 8 88 88 ARG .920 1.543 1.350 4 7 11 89 89 ASP 1.238 2.350 1.878 4 4 8 90 90 ARG .437 1.876 1.520 4 7 11 91 91 THR .446 1.393 .972 4 3 7 92 92 PHE .564 .894 .790 4 7 11 93 93 TYR .718 1.770 1.504 4 8 12 94 94 VAL .751 1.117 .926 4 3 7 95 95 ILE .798 1.002 .906 4 4 8 96 96 ILE .551 1.235 .956 4 4 8 97 97 TYR 1.552 2.506 2.233 4 8 12 98 98 GLY 3.214 .000 3.214 4 0 4 99 99 HIS 4.210 2.995 3.531 4 6 10 100 100 ASN 5.890 8.626 7.386 4 4 8 101 101 MET 5.919 8.009 7.042 4 4 8 102 102 CYS 3.880 4.141 3.986 3 2 5 ENDMDL Model RMS deviations: 1.7061 2.2271 1.9938 407 440 847 MODEL 15 1 1 MET 4.527 2.978 3.832 4 4 8 2 2 ALA 4.315 5.253 4.518 4 1 5 3 3 ASP 2.403 4.335 3.505 4 4 8 4 4 THR 2.540 3.429 2.954 4 3 7 5 5 GLY 1.783 .000 1.783 4 0 4 6 6 GLU 2.029 1.750 1.879 4 5 9 7 7 VAL 1.287 1.479 1.373 4 3 7 8 8 GLN 1.022 1.611 1.380 4 5 9 9 9 PHE .786 1.784 1.500 4 7 11 10 10 MET .777 1.021 .907 4 4 8 11 11 LYS .948 .813 .876 4 5 9 12 12 PRO .740 .860 .794 4 3 7 13 13 PHE .757 1.031 .940 4 7 11 14 14 ILE .722 1.168 .971 4 4 8 15 15 SER .600 1.167 .833 4 2 6 16 16 GLU .587 1.586 1.245 4 5 9 17 17 LYS .599 1.179 .965 4 5 9 18 18 SER .723 1.221 .919 4 2 6 19 19 SER .910 1.174 1.006 4 2 6 20 20 LYS .863 2.142 1.697 4 5 9 21 21 SER .781 1.009 .864 4 2 6 22 22 LEU .791 1.191 1.011 4 4 8 23 23 GLU .737 1.128 .974 4 5 9 24 24 ILE .586 .702 .647 4 4 8 25 25 PRO .749 .890 .813 4 3 7 26 26 LEU .990 1.082 1.037 4 4 8 27 27 GLY 1.121 .000 1.121 4 0 4 28 28 PHE .949 1.260 1.157 4 7 11 29 29 ASN 1.079 3.256 2.425 4 4 8 30 30 GLU .883 2.323 1.829 4 5 9 31 31 TYR .770 1.578 1.363 4 8 12 32 32 PHE .658 1.426 1.205 4 7 11 33 33 PRO .586 .544 .568 4 3 7 34 34 ALA .642 .790 .674 4 1 5 35 35 PRO .786 1.034 .901 4 3 7 36 36 PHE .826 1.082 .997 4 7 11 37 37 PRO .765 .711 .742 4 3 7 38 38 ILE .595 1.035 .844 4 4 8 39 39 THR .636 1.195 .919 4 3 7 40 40 VAL .274 1.148 .780 4 3 7 41 41 ASP .235 1.140 .823 4 4 8 42 42 LEU .308 .496 .413 4 4 8 43 43 LEU .350 1.453 1.057 4 4 8 44 44 ASP .703 1.318 1.056 4 4 8 45 45 TYR 1.060 2.565 2.182 4 8 12 46 46 SER 1.642 1.375 1.558 4 2 6 47 47 GLY 1.725 .000 1.725 4 0 4 48 48 ARG 1.362 1.956 1.763 4 7 11 49 49 SER .764 1.074 .880 4 2 6 50 50 TRP .289 .657 .576 4 10 14 51 51 THR .237 .408 .322 4 3 7 52 52 VAL .319 .807 .581 4 3 7 53 53 ARG .384 2.491 2.001 4 7 11 54 54 MET .189 .338 .274 4 4 8 55 55 LYS .146 2.241 1.673 4 5 9 56 56 LYS .326 .736 .590 4 5 9 57 57 ARG .752 2.112 1.744 4 7 11 58 58 GLY 1.257 .000 1.257 4 0 4 59 59 GLU .653 1.670 1.319 4 5 9 60 60 LYS .582 1.972 1.520 4 5 9 61 61 VAL .327 .416 .368 4 3 7 62 62 PHE .440 1.686 1.370 4 7 11 63 63 LEU .622 1.006 .836 4 4 8 64 64 THR .747 1.146 .939 4 3 7 65 65 VAL .766 1.447 1.110 4 3 7 66 66 GLY .642 .000 .642 4 0 4 67 67 TRP .576 .513 .532 4 10 14 68 68 GLU .698 1.657 1.320 4 5 9 69 69 ASN .708 .755 .732 4 4 8 70 70 PHE .718 1.020 .922 4 7 11 71 71 VAL .678 .457 .593 4 3 7 72 72 LYS 1.098 1.520 1.349 4 5 9 73 73 ASP 1.303 2.058 1.722 4 4 8 74 74 ASN 1.172 1.983 1.628 4 4 8 75 75 ASN .783 1.591 1.254 4 4 8 76 76 LEU .264 1.013 .740 4 4 8 77 77 GLU .516 2.555 1.936 4 5 9 78 78 ASP .846 1.186 1.030 4 4 8 79 79 GLY .901 .000 .901 4 0 4 80 80 LYS .553 .900 .765 4 5 9 81 81 TYR .679 1.266 1.106 4 8 12 82 82 LEU .855 1.142 1.009 4 4 8 83 83 GLN .671 1.005 .873 4 5 9 84 84 PHE .955 3.449 2.811 4 7 11 85 85 ILE 1.022 1.404 1.228 4 4 8 86 86 TYR .904 1.769 1.536 4 8 12 87 87 ASP .768 1.712 1.327 4 4 8 88 88 ARG .703 .794 .762 4 7 11 89 89 ASP .287 .842 .629 4 4 8 90 90 ARG .168 2.128 1.701 4 7 11 91 91 THR .149 .988 .656 4 3 7 92 92 PHE .349 1.279 1.042 4 7 11 93 93 TYR .703 1.409 1.220 4 8 12 94 94 VAL .742 1.265 1.000 4 3 7 95 95 ILE .556 1.953 1.436 4 4 8 96 96 ILE .723 1.485 1.168 4 4 8 97 97 TYR .780 1.137 1.032 4 8 12 98 98 GLY 1.439 .000 1.439 4 0 4 99 99 HIS 2.261 3.777 3.256 4 6 10 100 100 ASN 2.444 5.536 4.279 4 4 8 101 101 MET 3.921 3.410 3.675 4 4 8 102 102 CYS 5.099 5.886 5.428 3 2 5 ENDMDL Model RMS deviations: 1.2613 1.8243 1.5790 407 440 847 MODEL 16 1 1 MET 4.988 6.559 5.827 4 4 8 2 2 ALA 5.740 7.558 6.147 4 1 5 3 3 ASP 4.366 4.492 4.430 4 4 8 4 4 THR 1.820 2.838 2.312 4 3 7 5 5 GLY .684 .000 .684 4 0 4 6 6 GLU .755 1.355 1.129 4 5 9 7 7 VAL .593 .612 .601 4 3 7 8 8 GLN .728 2.787 2.133 4 5 9 9 9 PHE .793 2.754 2.249 4 7 11 10 10 MET 1.143 2.220 1.766 4 4 8 11 11 LYS 1.349 4.868 3.738 4 5 9 12 12 PRO 1.482 1.374 1.437 4 3 7 13 13 PHE 1.500 2.530 2.212 4 7 11 14 14 ILE .866 .789 .828 4 4 8 15 15 SER .724 1.023 .836 4 2 6 16 16 GLU .578 1.979 1.525 4 5 9 17 17 LYS .730 1.246 1.048 4 5 9 18 18 SER .419 .707 .533 4 2 6 19 19 SER .372 1.002 .653 4 2 6 20 20 LYS .483 2.008 1.531 4 5 9 21 21 SER .228 1.175 .704 4 2 6 22 22 LEU .248 .693 .521 4 4 8 23 23 GLU .417 1.157 .906 4 5 9 24 24 ILE .752 .977 .872 4 4 8 25 25 PRO 1.069 .880 .992 4 3 7 26 26 LEU 1.797 2.915 2.421 4 4 8 27 27 GLY 2.161 .000 2.161 4 0 4 28 28 PHE 1.604 1.979 1.851 4 7 11 29 29 ASN 1.224 .972 1.105 4 4 8 30 30 GLU 1.415 3.452 2.741 4 5 9 31 31 TYR 1.501 1.768 1.684 4 8 12 32 32 PHE 1.071 1.286 1.212 4 7 11 33 33 PRO .680 1.021 .843 4 3 7 34 34 ALA .408 .521 .433 4 1 5 35 35 PRO .856 1.294 1.066 4 3 7 36 36 PHE .840 1.473 1.280 4 7 11 37 37 PRO .596 .591 .594 4 3 7 38 38 ILE .513 .933 .753 4 4 8 39 39 THR .674 1.468 1.088 4 3 7 40 40 VAL .606 1.247 .936 4 3 7 41 41 ASP .543 1.169 .911 4 4 8 42 42 LEU .485 .646 .571 4 4 8 43 43 LEU .546 1.023 .820 4 4 8 44 44 ASP .857 1.316 1.110 4 4 8 45 45 TYR 1.340 2.216 1.968 4 8 12 46 46 SER 1.286 1.244 1.273 4 2 6 47 47 GLY .638 .000 .638 4 0 4 48 48 ARG .497 3.629 2.910 4 7 11 49 49 SER .667 .879 .745 4 2 6 50 50 TRP .720 .607 .641 4 10 14 51 51 THR .950 1.730 1.341 4 3 7 52 52 VAL .622 1.101 .860 4 3 7 53 53 ARG .637 1.144 .990 4 7 11 54 54 MET .329 .493 .419 4 4 8 55 55 LYS .602 2.280 1.746 4 5 9 56 56 LYS .807 1.410 1.181 4 5 9 57 57 ARG 1.665 2.981 2.582 4 7 11 58 58 GLY 1.974 .000 1.974 4 0 4 59 59 GLU 1.959 3.332 2.806 4 5 9 60 60 LYS 1.292 1.606 1.475 4 5 9 61 61 VAL 1.079 1.149 1.109 4 3 7 62 62 PHE .710 1.728 1.443 4 7 11 63 63 LEU .535 .890 .734 4 4 8 64 64 THR .199 1.195 .796 4 3 7 65 65 VAL .577 1.365 .994 4 3 7 66 66 GLY .487 .000 .487 4 0 4 67 67 TRP .271 .155 .195 4 10 14 68 68 GLU .159 1.256 .942 4 5 9 69 69 ASN .161 .738 .534 4 4 8 70 70 PHE .180 1.141 .916 4 7 11 71 71 VAL .257 .446 .351 4 3 7 72 72 LYS .148 1.212 .909 4 5 9 73 73 ASP .215 .594 .447 4 4 8 74 74 ASN .562 .751 .663 4 4 8 75 75 ASN .535 .805 .684 4 4 8 76 76 LEU .656 1.677 1.273 4 4 8 77 77 GLU .890 1.796 1.464 4 5 9 78 78 ASP 1.010 1.467 1.259 4 4 8 79 79 GLY .309 .000 .309 4 0 4 80 80 LYS .196 .987 .747 4 5 9 81 81 TYR .512 4.198 3.441 4 8 12 82 82 LEU .684 2.090 1.555 4 4 8 83 83 GLN .503 2.107 1.606 4 5 9 84 84 PHE .498 2.252 1.821 4 7 11 85 85 ILE .542 .840 .707 4 4 8 86 86 TYR .414 1.213 1.019 4 8 12 87 87 ASP .943 1.142 1.047 4 4 8 88 88 ARG .782 1.438 1.241 4 7 11 89 89 ASP .444 1.580 1.161 4 4 8 90 90 ARG .294 3.760 3.005 4 7 11 91 91 THR .461 .954 .715 4 3 7 92 92 PHE .571 1.432 1.193 4 7 11 93 93 TYR .401 1.010 .857 4 8 12 94 94 VAL .430 .916 .682 4 3 7 95 95 ILE .239 .673 .505 4 4 8 96 96 ILE .489 1.527 1.134 4 4 8 97 97 TYR .575 1.151 .997 4 8 12 98 98 GLY 1.179 .000 1.179 4 0 4 99 99 HIS 2.773 2.694 2.726 4 6 10 100 100 ASN 3.575 6.573 5.291 4 4 8 101 101 MET 3.310 4.215 3.790 4 4 8 102 102 CYS 2.174 4.655 3.391 3 2 5 ENDMDL Model RMS deviations: 1.3473 2.1834 1.8300 407 440 847 MODEL 17 1 1 MET 7.441 8.930 8.220 4 4 8 2 2 ALA 5.345 6.144 5.514 4 1 5 3 3 ASP 4.144 6.788 5.624 4 4 8 4 4 THR 1.700 2.124 1.893 4 3 7 5 5 GLY 1.608 .000 1.608 4 0 4 6 6 GLU 1.423 2.218 1.906 4 5 9 7 7 VAL 1.040 1.271 1.145 4 3 7 8 8 GLN .797 1.431 1.192 4 5 9 9 9 PHE .654 1.701 1.413 4 7 11 10 10 MET .844 .971 .910 4 4 8 11 11 LYS .880 1.657 1.367 4 5 9 12 12 PRO 1.030 1.226 1.118 4 3 7 13 13 PHE .833 2.007 1.678 4 7 11 14 14 ILE .327 1.055 .781 4 4 8 15 15 SER 1.079 2.159 1.526 4 2 6 16 16 GLU .915 1.672 1.388 4 5 9 17 17 LYS .562 1.755 1.360 4 5 9 18 18 SER .523 .615 .555 4 2 6 19 19 SER .488 1.526 .967 4 2 6 20 20 LYS .342 1.905 1.438 4 5 9 21 21 SER .326 .537 .409 4 2 6 22 22 LEU .582 .935 .779 4 4 8 23 23 GLU .724 2.497 1.923 4 5 9 24 24 ILE .680 .993 .851 4 4 8 25 25 PRO .500 .706 .597 4 3 7 26 26 LEU .748 .929 .844 4 4 8 27 27 GLY .690 .000 .690 4 0 4 28 28 PHE .821 1.554 1.335 4 7 11 29 29 ASN 1.367 1.854 1.629 4 4 8 30 30 GLU 1.589 2.455 2.114 4 5 9 31 31 TYR 1.432 1.253 1.315 4 8 12 32 32 PHE 1.738 1.789 1.770 4 7 11 33 33 PRO 2.089 2.404 2.229 4 3 7 34 34 ALA 1.795 1.703 1.777 4 1 5 35 35 PRO 1.606 2.153 1.860 4 3 7 36 36 PHE 1.056 1.536 1.381 4 7 11 37 37 PRO .685 .611 .654 4 3 7 38 38 ILE .765 .954 .864 4 4 8 39 39 THR .855 1.262 1.049 4 3 7 40 40 VAL .760 1.136 .940 4 3 7 41 41 ASP .519 2.357 1.706 4 4 8 42 42 LEU .606 .511 .560 4 4 8 43 43 LEU .493 .737 .627 4 4 8 44 44 ASP 1.492 1.812 1.660 4 4 8 45 45 TYR 2.131 5.276 4.480 4 8 12 46 46 SER 1.987 1.913 1.963 4 2 6 47 47 GLY 1.777 .000 1.777 4 0 4 48 48 ARG 1.338 5.276 4.286 4 7 11 49 49 SER 1.133 1.023 1.098 4 2 6 50 50 TRP .988 .990 .989 4 10 14 51 51 THR 1.093 1.100 1.096 4 3 7 52 52 VAL .913 1.199 1.045 4 3 7 53 53 ARG .671 1.531 1.286 4 7 11 54 54 MET .531 .493 .512 4 4 8 55 55 LYS .646 1.437 1.154 4 5 9 56 56 LYS .784 1.845 1.471 4 5 9 57 57 ARG .963 4.258 3.446 4 7 11 58 58 GLY .889 .000 .889 4 0 4 59 59 GLU 1.501 2.772 2.296 4 5 9 60 60 LYS 1.106 1.797 1.529 4 5 9 61 61 VAL .866 .878 .871 4 3 7 62 62 PHE .784 3.990 3.218 4 7 11 63 63 LEU .545 1.377 1.047 4 4 8 64 64 THR .823 1.743 1.300 4 3 7 65 65 VAL 1.283 2.356 1.822 4 3 7 66 66 GLY 1.005 .000 1.005 4 0 4 67 67 TRP .660 .497 .549 4 10 14 68 68 GLU 1.113 1.763 1.509 4 5 9 69 69 ASN .810 1.127 .981 4 4 8 70 70 PHE .723 1.270 1.103 4 7 11 71 71 VAL .782 1.236 1.002 4 3 7 72 72 LYS .600 1.329 1.068 4 5 9 73 73 ASP .521 .751 .646 4 4 8 74 74 ASN .643 2.187 1.612 4 4 8 75 75 ASN .507 .614 .563 4 4 8 76 76 LEU .582 1.485 1.128 4 4 8 77 77 GLU .252 1.901 1.427 4 5 9 78 78 ASP .328 1.098 .811 4 4 8 79 79 GLY .634 .000 .634 4 0 4 80 80 LYS .413 1.282 .994 4 5 9 81 81 TYR .316 .736 .628 4 8 12 82 82 LEU .628 1.566 1.193 4 4 8 83 83 GLN .377 .700 .579 4 5 9 84 84 PHE .271 1.001 .815 4 7 11 85 85 ILE .448 .844 .676 4 4 8 86 86 TYR .947 4.778 3.940 4 8 12 87 87 ASP 1.360 2.807 2.205 4 4 8 88 88 ARG 1.434 3.747 3.111 4 7 11 89 89 ASP .791 3.083 2.251 4 4 8 90 90 ARG .757 2.897 2.355 4 7 11 91 91 THR .698 1.256 .977 4 3 7 92 92 PHE .192 1.093 .879 4 7 11 93 93 TYR .167 1.875 1.534 4 8 12 94 94 VAL .256 .734 .518 4 3 7 95 95 ILE .446 .979 .761 4 4 8 96 96 ILE .885 1.317 1.122 4 4 8 97 97 TYR 1.062 1.703 1.520 4 8 12 98 98 GLY 1.901 .000 1.901 4 0 4 99 99 HIS 2.078 4.446 3.686 4 6 10 100 100 ASN 4.424 5.670 5.085 4 4 8 101 101 MET 7.568 7.339 7.454 4 4 8 102 102 CYS 10.658 11.658 11.069 3 2 5 ENDMDL Model RMS deviations: 1.8857 2.6754 2.3296 407 440 847 MODEL 18 1 1 MET 6.692 10.401 8.745 4 4 8 2 2 ALA 3.415 4.655 3.696 4 1 5 3 3 ASP 1.674 4.354 3.298 4 4 8 4 4 THR 2.135 3.500 2.802 4 3 7 5 5 GLY 1.368 .000 1.368 4 0 4 6 6 GLU 1.372 2.523 2.091 4 5 9 7 7 VAL .884 .865 .876 4 3 7 8 8 GLN .901 1.242 1.104 4 5 9 9 9 PHE .880 2.170 1.811 4 7 11 10 10 MET .942 1.574 1.298 4 4 8 11 11 LYS .774 1.963 1.552 4 5 9 12 12 PRO .877 .608 .773 4 3 7 13 13 PHE 1.219 1.897 1.683 4 7 11 14 14 ILE 1.036 1.182 1.112 4 4 8 15 15 SER .861 1.117 .954 4 2 6 16 16 GLU .789 2.251 1.758 4 5 9 17 17 LYS .649 1.252 1.029 4 5 9 18 18 SER .864 2.006 1.356 4 2 6 19 19 SER 1.059 1.202 1.109 4 2 6 20 20 LYS .579 2.485 1.892 4 5 9 21 21 SER .445 .498 .463 4 2 6 22 22 LEU .484 1.617 1.194 4 4 8 23 23 GLU .806 2.489 1.932 4 5 9 24 24 ILE .698 .689 .694 4 4 8 25 25 PRO 1.173 1.410 1.280 4 3 7 26 26 LEU 1.498 1.741 1.624 4 4 8 27 27 GLY 2.091 .000 2.091 4 0 4 28 28 PHE 1.809 2.414 2.214 4 7 11 29 29 ASN .823 1.271 1.071 4 4 8 30 30 GLU 1.319 1.984 1.720 4 5 9 31 31 TYR 1.867 2.889 2.594 4 8 12 32 32 PHE 1.449 2.502 2.179 4 7 11 33 33 PRO 1.377 1.740 1.543 4 3 7 34 34 ALA 1.133 1.046 1.116 4 1 5 35 35 PRO 1.307 1.396 1.346 4 3 7 36 36 PHE 1.199 1.245 1.228 4 7 11 37 37 PRO 1.098 .950 1.038 4 3 7 38 38 ILE 1.096 1.236 1.168 4 4 8 39 39 THR .742 1.018 .871 4 3 7 40 40 VAL .656 1.243 .953 4 3 7 41 41 ASP .596 1.543 1.170 4 4 8 42 42 LEU .458 .556 .509 4 4 8 43 43 LEU .692 1.918 1.442 4 4 8 44 44 ASP .641 1.001 .840 4 4 8 45 45 TYR .687 1.875 1.582 4 8 12 46 46 SER .997 2.124 1.472 4 2 6 47 47 GLY .796 .000 .796 4 0 4 48 48 ARG .319 1.318 1.069 4 7 11 49 49 SER .409 .323 .383 4 2 6 50 50 TRP .519 .509 .512 4 10 14 51 51 THR .431 .807 .621 4 3 7 52 52 VAL .401 .752 .578 4 3 7 53 53 ARG .544 2.702 2.181 4 7 11 54 54 MET .463 .720 .605 4 4 8 55 55 LYS .648 2.100 1.624 4 5 9 56 56 LYS .592 .734 .675 4 5 9 57 57 ARG .712 3.025 2.451 4 7 11 58 58 GLY 1.010 .000 1.010 4 0 4 59 59 GLU .620 1.810 1.411 4 5 9 60 60 LYS .648 1.142 .955 4 5 9 61 61 VAL .655 1.512 1.107 4 3 7 62 62 PHE .617 1.205 1.031 4 7 11 63 63 LEU .621 1.065 .872 4 4 8 64 64 THR .820 1.134 .967 4 3 7 65 65 VAL .907 2.095 1.533 4 3 7 66 66 GLY .764 .000 .764 4 0 4 67 67 TRP .683 1.142 1.032 4 10 14 68 68 GLU .821 2.062 1.631 4 5 9 69 69 ASN .570 1.421 1.083 4 4 8 70 70 PHE .433 1.216 1.005 4 7 11 71 71 VAL .409 .774 .594 4 3 7 72 72 LYS .392 2.120 1.602 4 5 9 73 73 ASP .503 .797 .666 4 4 8 74 74 ASN .719 1.562 1.216 4 4 8 75 75 ASN .637 1.443 1.115 4 4 8 76 76 LEU .419 1.069 .812 4 4 8 77 77 GLU .538 1.691 1.311 4 5 9 78 78 ASP .931 2.290 1.748 4 4 8 79 79 GLY 1.172 .000 1.172 4 0 4 80 80 LYS .750 1.156 .996 4 5 9 81 81 TYR .865 1.372 1.226 4 8 12 82 82 LEU .942 1.704 1.377 4 4 8 83 83 GLN .749 1.482 1.212 4 5 9 84 84 PHE .690 .665 .674 4 7 11 85 85 ILE .617 .815 .723 4 4 8 86 86 TYR .518 4.446 3.643 4 8 12 87 87 ASP .629 1.789 1.341 4 4 8 88 88 ARG .758 2.068 1.712 4 7 11 89 89 ASP .544 .908 .748 4 4 8 90 90 ARG .560 2.546 2.059 4 7 11 91 91 THR .563 1.414 1.019 4 3 7 92 92 PHE .400 1.135 .937 4 7 11 93 93 TYR .776 2.005 1.697 4 8 12 94 94 VAL .833 1.494 1.163 4 3 7 95 95 ILE .747 1.017 .892 4 4 8 96 96 ILE .919 1.479 1.231 4 4 8 97 97 TYR 1.189 1.147 1.162 4 8 12 98 98 GLY 1.885 .000 1.885 4 0 4 99 99 HIS 2.669 4.476 3.856 4 6 10 100 100 ASN 4.451 5.709 5.118 4 4 8 101 101 MET 6.095 10.221 8.415 4 4 8 102 102 CYS 4.031 1.913 3.349 3 2 5 ENDMDL Model RMS deviations: 1.4581 2.4036 2.0057 407 440 847 ALL MODELS 1 1 MET 6.830 7.977 7.426 72 72 144 2 2 ALA 5.360 6.016 5.498 72 18 90 3 3 ASP 3.672 5.341 4.583 72 72 144 4 4 THR 2.378 3.795 3.066 72 54 126 5 5 GLY 1.608 .000 1.608 72 0 72 6 6 GLU 1.470 2.073 1.830 72 90 162 7 7 VAL 1.078 1.246 1.153 72 54 126 8 8 GLN .982 1.752 1.461 72 90 162 9 9 PHE .849 2.047 1.712 72 126 198 10 10 MET .826 1.574 1.257 72 72 144 11 11 LYS .828 1.745 1.413 72 90 162 12 12 PRO .919 1.015 .962 72 54 126 13 13 PHE .922 1.874 1.595 72 126 198 14 14 ILE .760 1.516 1.199 72 72 144 15 15 SER .868 1.494 1.116 72 36 108 16 16 GLU .920 2.215 1.761 72 90 162 17 17 LYS .733 1.721 1.373 72 90 162 18 18 SER .716 1.086 .857 72 36 108 19 19 SER .788 1.382 1.025 72 36 108 20 20 LYS .616 2.632 2.004 72 90 162 21 21 SER .481 .929 .665 72 36 108 22 22 LEU .539 1.140 .891 72 72 144 23 23 GLU .573 1.742 1.353 72 90 162 24 24 ILE .681 .972 .839 72 72 144 25 25 PRO .893 1.026 .952 72 54 126 26 26 LEU 1.033 1.624 1.361 72 72 144 27 27 GLY 1.223 .000 1.223 72 0 72 28 28 PHE 1.082 1.811 1.585 72 126 198 29 29 ASN .989 1.784 1.442 72 72 144 30 30 GLU 1.036 2.248 1.813 72 90 162 31 31 TYR 1.037 1.585 1.426 72 144 216 32 32 PHE .978 1.499 1.333 72 126 198 33 33 PRO 1.213 1.429 1.310 72 54 126 34 34 ALA 1.277 1.149 1.252 72 18 90 35 35 PRO 1.390 1.761 1.559 72 54 126 36 36 PHE 1.213 1.928 1.703 72 126 198 37 37 PRO .924 .863 .898 72 54 126 38 38 ILE .848 1.186 1.031 72 72 144 39 39 THR .715 1.091 .896 72 54 126 40 40 VAL .661 1.211 .937 72 54 126 41 41 ASP .637 1.542 1.180 72 72 144 42 42 LEU .606 .959 .802 72 72 144 43 43 LEU .758 1.281 1.052 72 72 144 44 44 ASP 1.176 1.526 1.362 72 72 144 45 45 TYR 1.632 2.735 2.424 72 144 216 46 46 SER 2.015 2.219 2.085 72 36 108 47 47 GLY 1.729 .000 1.729 72 0 72 48 48 ARG 1.209 3.082 2.564 72 126 198 49 49 SER .882 1.152 .980 72 36 108 50 50 TRP .678 .925 .862 72 180 252 51 51 THR .679 1.031 .848 72 54 126 52 52 VAL .555 1.197 .889 72 54 126 53 53 ARG .538 2.322 1.881 72 126 198 54 54 MET .677 .822 .753 72 72 144 55 55 LYS .640 1.969 1.528 72 90 162 56 56 LYS .943 1.675 1.398 72 90 162 57 57 ARG 1.171 2.910 2.426 72 126 198 58 58 GLY 1.488 .000 1.488 72 0 72 59 59 GLU 1.326 2.604 2.133 72 90 162 60 60 LYS .962 2.095 1.688 72 90 162 61 61 VAL .677 .992 .827 72 54 126 62 62 PHE .584 1.990 1.626 72 126 198 63 63 LEU .601 1.249 .980 72 72 144 64 64 THR .569 1.249 .924 72 54 126 65 65 VAL .759 1.568 1.176 72 54 126 66 66 GLY .645 .000 .645 72 0 72 67 67 TRP .479 .509 .500 72 180 252 68 68 GLU .588 1.629 1.276 72 90 162 69 69 ASN .572 .978 .801 72 72 144 70 70 PHE .533 1.178 .993 72 126 198 71 71 VAL .568 .895 .727 72 54 126 72 72 LYS .667 2.327 1.791 72 90 162 73 73 ASP .746 1.200 .999 72 72 144 74 74 ASN .785 1.563 1.237 72 72 144 75 75 ASN .757 1.331 1.083 72 72 144 76 76 LEU .690 1.184 .969 72 72 144 77 77 GLU .698 1.792 1.414 72 90 162 78 78 ASP .848 1.684 1.334 72 72 144 79 79 GLY 1.036 .000 1.036 72 0 72 80 80 LYS .791 1.389 1.162 72 90 162 81 81 TYR .736 1.722 1.468 72 144 216 82 82 LEU .737 1.346 1.085 72 72 144 83 83 GLN .691 1.423 1.156 72 90 162 84 84 PHE .760 1.625 1.375 72 126 198 85 85 ILE .851 1.203 1.042 72 72 144 86 86 TYR .857 2.470 2.077 72 144 216 87 87 ASP 1.186 1.916 1.594 72 72 144 88 88 ARG 1.355 2.075 1.846 72 126 198 89 89 ASP 1.020 1.766 1.442 72 72 144 90 90 ARG .826 2.951 2.406 72 126 198 91 91 THR .658 1.294 .983 72 54 126 92 92 PHE .644 1.205 1.037 72 126 198 93 93 TYR .739 2.138 1.797 72 144 216 94 94 VAL .783 1.304 1.039 72 54 126 95 95 ILE .704 1.387 1.100 72 72 144 96 96 ILE .765 1.439 1.153 72 72 144 97 97 TYR 1.070 1.714 1.530 72 144 216 98 98 GLY 2.184 .000 2.184 72 0 72 99 99 HIS 2.866 4.911 4.214 72 108 180 100 100 ASN 3.583 5.370 4.565 72 72 144 101 101 MET 4.784 5.939 5.392 72 72 144 102 102 CYS 5.759 6.745 6.172 54 36 90 ENDMDL Overall RMS deviation: 1.5629 2.2499 1.9502 7326 7920 15246