MODEL 1 1 1 MET 8.219 11.561 10.031 4 4 8 2 2 ALA 5.561 4.796 5.417 4 1 5 3 3 ASP 3.930 4.722 4.344 4 4 8 4 4 THR 2.169 2.462 2.299 4 3 7 5 5 GLY .904 .000 .904 4 0 4 6 6 GLU 1.092 .806 .944 4 5 9 7 7 VAL .836 1.721 1.292 4 3 7 8 8 GLN 1.058 1.144 1.107 4 5 9 9 9 PHE .761 1.551 1.320 4 7 11 10 10 MET .911 1.504 1.243 4 4 8 11 11 LYS .511 1.018 .832 4 5 9 12 12 PRO .448 .750 .596 4 3 7 13 13 PHE .880 1.231 1.116 4 7 11 14 14 ILE .715 1.866 1.413 4 4 8 15 15 SER .911 1.193 1.014 4 2 6 16 16 GLU .878 2.041 1.630 4 5 9 17 17 LYS .837 .871 .856 4 5 9 18 18 SER .864 1.279 1.022 4 2 6 19 19 SER .786 .892 .823 4 2 6 20 20 LYS 1.037 2.058 1.682 4 5 9 21 21 SER .664 1.398 .972 4 2 6 22 22 LEU .229 .632 .475 4 4 8 23 23 GLU .304 1.849 1.393 4 5 9 24 24 ILE .338 .757 .586 4 4 8 25 25 PRO .555 .577 .565 4 3 7 26 26 LEU .777 1.530 1.214 4 4 8 27 27 GLY 1.020 .000 1.020 4 0 4 28 28 PHE .833 .922 .890 4 7 11 29 29 ASN .996 1.658 1.368 4 4 8 30 30 GLU 1.277 2.578 2.102 4 5 9 31 31 TYR 1.402 1.197 1.269 4 8 12 32 32 PHE 1.344 1.521 1.459 4 7 11 33 33 PRO 1.402 1.480 1.436 4 3 7 34 34 ALA 1.288 1.308 1.292 4 1 5 35 35 PRO 1.279 1.441 1.350 4 3 7 36 36 PHE 1.134 1.287 1.234 4 7 11 37 37 PRO 1.174 1.181 1.177 4 3 7 38 38 ILE 1.284 1.400 1.343 4 4 8 39 39 THR 1.061 1.091 1.074 4 3 7 40 40 VAL .914 1.064 .981 4 3 7 41 41 ASP .656 1.284 1.019 4 4 8 42 42 LEU .501 .597 .551 4 4 8 43 43 LEU .674 1.398 1.098 4 4 8 44 44 ASP .799 1.384 1.130 4 4 8 45 45 TYR 1.637 1.812 1.756 4 8 12 46 46 SER 1.129 2.284 1.609 4 2 6 47 47 GLY .536 .000 .536 4 0 4 48 48 ARG .420 1.475 1.204 4 7 11 49 49 SER .434 .515 .463 4 2 6 50 50 TRP .536 .615 .593 4 10 14 51 51 THR .618 .628 .622 4 3 7 52 52 VAL .667 .893 .772 4 3 7 53 53 ARG .660 1.719 1.428 4 7 11 54 54 MET .633 .725 .680 4 4 8 55 55 LYS .408 1.062 .837 4 5 9 56 56 LYS .640 2.324 1.784 4 5 9 57 57 ARG .622 1.168 1.004 4 7 11 58 58 GLY .907 .000 .907 4 0 4 59 59 GLU 1.107 1.442 1.304 4 5 9 60 60 LYS .830 1.728 1.402 4 5 9 61 61 VAL .478 .652 .559 4 3 7 62 62 PHE .287 1.527 1.231 4 7 11 63 63 LEU .174 .895 .645 4 4 8 64 64 THR .408 .848 .635 4 3 7 65 65 VAL .665 1.676 1.207 4 3 7 66 66 GLY .694 .000 .694 4 0 4 67 67 TRP .650 .532 .569 4 10 14 68 68 GLU .656 .980 .851 4 5 9 69 69 ASN .554 1.056 .843 4 4 8 70 70 PHE .356 .676 .581 4 7 11 71 71 VAL .484 .550 .514 4 3 7 72 72 LYS .568 2.279 1.740 4 5 9 73 73 ASP .381 .727 .581 4 4 8 74 74 ASN .697 1.049 .891 4 4 8 75 75 ASN .992 1.780 1.441 4 4 8 76 76 LEU .867 1.456 1.198 4 4 8 77 77 GLU .647 1.421 1.143 4 5 9 78 78 ASP .672 1.846 1.389 4 4 8 79 79 GLY .673 .000 .673 4 0 4 80 80 LYS .468 1.215 .958 4 5 9 81 81 TYR .468 1.277 1.077 4 8 12 82 82 LEU .364 1.584 1.149 4 4 8 83 83 GLN .395 .997 .789 4 5 9 84 84 PHE .385 1.579 1.281 4 7 11 85 85 ILE .316 1.567 1.131 4 4 8 86 86 TYR .539 1.667 1.396 4 8 12 87 87 ASP .910 1.307 1.126 4 4 8 88 88 ARG .735 1.235 1.080 4 7 11 89 89 ASP .741 1.260 1.033 4 4 8 90 90 ARG .823 3.125 2.541 4 7 11 91 91 THR .708 1.186 .943 4 3 7 92 92 PHE .643 1.374 1.163 4 7 11 93 93 TYR .587 3.352 2.758 4 8 12 94 94 VAL .346 .737 .549 4 3 7 95 95 ILE .412 1.051 .798 4 4 8 96 96 ILE .581 .848 .727 4 4 8 97 97 TYR .701 1.502 1.291 4 8 12 98 98 GLY .873 .000 .873 4 0 4 99 99 HIS 1.201 2.375 1.991 4 6 10 100 100 ASN 2.853 5.685 4.498 4 4 8 101 101 MET 4.401 7.849 6.363 4 4 8 102 102 CYS 5.343 7.139 6.125 3 2 5 ENDMDL Model RMS deviations: 1.4969 2.1712 1.8777 407 440 847 MODEL 2 1 1 MET 8.696 9.963 9.351 4 4 8 2 2 ALA 7.811 8.251 7.901 4 1 5 3 3 ASP 6.546 9.126 7.941 4 4 8 4 4 THR 2.885 2.776 2.839 4 3 7 5 5 GLY 1.412 .000 1.412 4 0 4 6 6 GLU 1.015 2.547 2.015 4 5 9 7 7 VAL 1.026 1.961 1.500 4 3 7 8 8 GLN .780 .961 .885 4 5 9 9 9 PHE .690 1.868 1.547 4 7 11 10 10 MET .614 1.518 1.158 4 4 8 11 11 LYS .385 2.980 2.236 4 5 9 12 12 PRO .417 .419 .418 4 3 7 13 13 PHE .504 1.103 .931 4 7 11 14 14 ILE .379 .656 .536 4 4 8 15 15 SER .587 .950 .728 4 2 6 16 16 GLU .755 2.229 1.736 4 5 9 17 17 LYS .647 1.077 .911 4 5 9 18 18 SER .603 .975 .748 4 2 6 19 19 SER .428 1.048 .699 4 2 6 20 20 LYS .379 .911 .725 4 5 9 21 21 SER .717 1.373 .986 4 2 6 22 22 LEU .758 1.174 .988 4 4 8 23 23 GLU 1.231 2.126 1.785 4 5 9 24 24 ILE 1.284 1.354 1.320 4 4 8 25 25 PRO 1.973 2.687 2.306 4 3 7 26 26 LEU 1.820 2.407 2.134 4 4 8 27 27 GLY 2.202 .000 2.202 4 0 4 28 28 PHE 1.729 1.767 1.753 4 7 11 29 29 ASN 1.198 1.605 1.416 4 4 8 30 30 GLU 1.157 1.649 1.451 4 5 9 31 31 TYR 1.633 2.169 2.006 4 8 12 32 32 PHE 1.242 1.563 1.454 4 7 11 33 33 PRO 1.170 1.078 1.132 4 3 7 34 34 ALA 1.250 1.261 1.252 4 1 5 35 35 PRO 1.552 1.986 1.751 4 3 7 36 36 PHE 1.664 3.899 3.268 4 7 11 37 37 PRO 1.410 1.175 1.314 4 3 7 38 38 ILE 1.612 1.926 1.776 4 4 8 39 39 THR 1.560 1.670 1.608 4 3 7 40 40 VAL 1.459 1.508 1.480 4 3 7 41 41 ASP 1.396 2.044 1.750 4 4 8 42 42 LEU 1.299 1.265 1.282 4 4 8 43 43 LEU 1.077 1.411 1.255 4 4 8 44 44 ASP 1.088 4.058 2.971 4 4 8 45 45 TYR 1.780 1.857 1.832 4 8 12 46 46 SER 1.618 2.293 1.870 4 2 6 47 47 GLY .917 .000 .917 4 0 4 48 48 ARG 1.021 3.055 2.513 4 7 11 49 49 SER 1.211 1.280 1.234 4 2 6 50 50 TRP 1.103 1.171 1.152 4 10 14 51 51 THR 1.000 1.273 1.125 4 3 7 52 52 VAL .870 1.421 1.139 4 3 7 53 53 ARG .794 2.061 1.713 4 7 11 54 54 MET 1.014 1.348 1.193 4 4 8 55 55 LYS 1.240 2.116 1.781 4 5 9 56 56 LYS 1.490 2.270 1.962 4 5 9 57 57 ARG 1.121 1.709 1.522 4 7 11 58 58 GLY .694 .000 .694 4 0 4 59 59 GLU .599 1.390 1.110 4 5 9 60 60 LYS .612 2.781 2.112 4 5 9 61 61 VAL .710 1.197 .950 4 3 7 62 62 PHE .698 1.329 1.140 4 7 11 63 63 LEU .737 1.196 .994 4 4 8 64 64 THR .819 1.621 1.228 4 3 7 65 65 VAL 1.026 1.799 1.411 4 3 7 66 66 GLY .906 .000 .906 4 0 4 67 67 TRP .567 .543 .550 4 10 14 68 68 GLU .509 1.931 1.478 4 5 9 69 69 ASN .676 1.095 .910 4 4 8 70 70 PHE .479 .949 .810 4 7 11 71 71 VAL .236 .230 .233 4 3 7 72 72 LYS .417 1.465 1.127 4 5 9 73 73 ASP .358 .997 .749 4 4 8 74 74 ASN .276 1.024 .750 4 4 8 75 75 ASN .520 .795 .671 4 4 8 76 76 LEU .511 .890 .726 4 4 8 77 77 GLU .591 1.297 1.044 4 5 9 78 78 ASP .404 1.173 .877 4 4 8 79 79 GLY .462 .000 .462 4 0 4 80 80 LYS .257 1.041 .795 4 5 9 81 81 TYR .293 1.132 .940 4 8 12 82 82 LEU .275 .913 .674 4 4 8 83 83 GLN .671 1.616 1.285 4 5 9 84 84 PHE .679 3.787 3.048 4 7 11 85 85 ILE .783 1.119 .966 4 4 8 86 86 TYR .798 1.318 1.171 4 8 12 87 87 ASP 1.066 2.332 1.813 4 4 8 88 88 ARG 1.083 1.857 1.619 4 7 11 89 89 ASP 1.142 2.140 1.715 4 4 8 90 90 ARG 1.859 4.446 3.720 4 7 11 91 91 THR 1.326 2.137 1.721 4 3 7 92 92 PHE 1.154 1.243 1.211 4 7 11 93 93 TYR .610 1.454 1.238 4 8 12 94 94 VAL .555 .574 .563 4 3 7 95 95 ILE .328 .733 .568 4 4 8 96 96 ILE .425 1.047 .799 4 4 8 97 97 TYR .829 1.145 1.050 4 8 12 98 98 GLY 1.284 .000 1.284 4 0 4 99 99 HIS 1.884 3.253 2.787 4 6 10 100 100 ASN 2.314 4.627 3.658 4 4 8 101 101 MET 3.656 4.646 4.181 4 4 8 102 102 CYS 5.781 7.865 6.693 3 2 5 ENDMDL Model RMS deviations: 1.8168 2.4344 2.1598 407 440 847 MODEL 3 1 1 MET 7.025 8.554 7.827 4 4 8 2 2 ALA 5.170 5.266 5.189 4 1 5 3 3 ASP 3.182 5.516 4.503 4 4 8 4 4 THR 1.550 2.705 2.124 4 3 7 5 5 GLY .898 .000 .898 4 0 4 6 6 GLU .831 1.362 1.156 4 5 9 7 7 VAL .407 .817 .617 4 3 7 8 8 GLN .934 1.321 1.165 4 5 9 9 9 PHE .896 3.948 3.196 4 7 11 10 10 MET 1.282 1.320 1.301 4 4 8 11 11 LYS .942 1.501 1.283 4 5 9 12 12 PRO 1.038 1.653 1.337 4 3 7 13 13 PHE .476 1.998 1.620 4 7 11 14 14 ILE .616 .942 .796 4 4 8 15 15 SER .610 .460 .564 4 2 6 16 16 GLU .676 1.473 1.187 4 5 9 17 17 LYS .570 1.115 .914 4 5 9 18 18 SER .597 .849 .691 4 2 6 19 19 SER .513 .696 .580 4 2 6 20 20 LYS .656 1.758 1.381 4 5 9 21 21 SER .528 1.307 .869 4 2 6 22 22 LEU .631 .454 .550 4 4 8 23 23 GLU .631 1.706 1.339 4 5 9 24 24 ILE .674 1.239 .997 4 4 8 25 25 PRO .818 .872 .841 4 3 7 26 26 LEU .933 1.076 1.007 4 4 8 27 27 GLY 1.125 .000 1.125 4 0 4 28 28 PHE 1.073 1.318 1.235 4 7 11 29 29 ASN 1.055 1.508 1.301 4 4 8 30 30 GLU 1.375 3.361 2.668 4 5 9 31 31 TYR 1.193 1.071 1.113 4 8 12 32 32 PHE 1.112 1.305 1.238 4 7 11 33 33 PRO 1.206 1.429 1.306 4 3 7 34 34 ALA 1.091 .896 1.055 4 1 5 35 35 PRO 1.060 1.204 1.124 4 3 7 36 36 PHE .994 1.601 1.411 4 7 11 37 37 PRO .804 .646 .740 4 3 7 38 38 ILE .810 1.127 .982 4 4 8 39 39 THR .649 1.494 1.094 4 3 7 40 40 VAL .632 1.080 .853 4 3 7 41 41 ASP .704 2.167 1.611 4 4 8 42 42 LEU .529 .508 .518 4 4 8 43 43 LEU .919 .982 .951 4 4 8 44 44 ASP 1.200 2.144 1.737 4 4 8 45 45 TYR 2.167 1.314 1.648 4 8 12 46 46 SER 1.787 2.894 2.218 4 2 6 47 47 GLY .955 .000 .955 4 0 4 48 48 ARG .959 2.548 2.113 4 7 11 49 49 SER .607 .558 .591 4 2 6 50 50 TRP .487 1.505 1.299 4 10 14 51 51 THR .736 1.179 .951 4 3 7 52 52 VAL .304 1.516 1.019 4 3 7 53 53 ARG .276 .551 .470 4 7 11 54 54 MET .185 1.172 .839 4 4 8 55 55 LYS .561 1.481 1.166 4 5 9 56 56 LYS .639 1.585 1.256 4 5 9 57 57 ARG .696 2.386 1.949 4 7 11 58 58 GLY .929 .000 .929 4 0 4 59 59 GLU 1.154 1.909 1.617 4 5 9 60 60 LYS .831 2.203 1.733 4 5 9 61 61 VAL .701 .731 .714 4 3 7 62 62 PHE .566 1.299 1.091 4 7 11 63 63 LEU .507 .990 .786 4 4 8 64 64 THR .557 1.101 .835 4 3 7 65 65 VAL .550 1.625 1.143 4 3 7 66 66 GLY .553 .000 .553 4 0 4 67 67 TRP .531 .549 .544 4 10 14 68 68 GLU .655 1.231 1.016 4 5 9 69 69 ASN .547 .700 .628 4 4 8 70 70 PHE .579 1.417 1.183 4 7 11 71 71 VAL .607 .619 .612 4 3 7 72 72 LYS .546 1.240 .993 4 5 9 73 73 ASP .872 1.571 1.271 4 4 8 74 74 ASN 1.277 1.435 1.358 4 4 8 75 75 ASN 1.368 1.832 1.617 4 4 8 76 76 LEU 1.348 1.741 1.557 4 4 8 77 77 GLU .745 1.189 1.016 4 5 9 78 78 ASP .756 2.470 1.826 4 4 8 79 79 GLY .892 .000 .892 4 0 4 80 80 LYS .918 1.963 1.586 4 5 9 81 81 TYR 1.162 1.589 1.461 4 8 12 82 82 LEU 1.038 .933 .987 4 4 8 83 83 GLN .899 2.419 1.900 4 5 9 84 84 PHE .926 2.007 1.695 4 7 11 85 85 ILE .634 .748 .694 4 4 8 86 86 TYR .513 1.424 1.200 4 8 12 87 87 ASP .764 1.614 1.263 4 4 8 88 88 ARG .523 .741 .670 4 7 11 89 89 ASP .582 1.130 .899 4 4 8 90 90 ARG .717 1.788 1.490 4 7 11 91 91 THR .667 1.389 1.039 4 3 7 92 92 PHE .848 1.181 1.072 4 7 11 93 93 TYR .853 1.412 1.254 4 8 12 94 94 VAL 1.139 2.130 1.639 4 3 7 95 95 ILE 1.087 1.345 1.223 4 4 8 96 96 ILE 1.240 1.965 1.643 4 4 8 97 97 TYR 1.351 1.963 1.782 4 8 12 98 98 GLY 1.308 .000 1.308 4 0 4 99 99 HIS 1.308 4.376 3.489 4 6 10 100 100 ASN 2.563 5.104 4.039 4 4 8 101 101 MET 1.793 3.353 2.689 4 4 8 102 102 CYS 2.914 4.769 3.768 3 2 5 ENDMDL Model RMS deviations: 1.3346 2.0433 1.7392 407 440 847 MODEL 4 1 1 MET 13.172 14.592 13.900 4 4 8 2 2 ALA 10.729 12.297 11.060 4 1 5 3 3 ASP 5.839 7.726 6.848 4 4 8 4 4 THR 1.926 2.780 2.330 4 3 7 5 5 GLY .992 .000 .992 4 0 4 6 6 GLU 1.519 1.690 1.616 4 5 9 7 7 VAL 1.589 2.050 1.801 4 3 7 8 8 GLN 1.520 1.461 1.487 4 5 9 9 9 PHE 1.448 2.628 2.271 4 7 11 10 10 MET 1.302 2.520 2.006 4 4 8 11 11 LYS .918 .976 .951 4 5 9 12 12 PRO .872 1.000 .929 4 3 7 13 13 PHE .564 1.247 1.052 4 7 11 14 14 ILE .501 1.522 1.133 4 4 8 15 15 SER .354 .685 .490 4 2 6 16 16 GLU .636 1.396 1.124 4 5 9 17 17 LYS .709 3.404 2.581 4 5 9 18 18 SER .588 1.272 .877 4 2 6 19 19 SER .266 .976 .604 4 2 6 20 20 LYS .176 2.801 2.091 4 5 9 21 21 SER .554 1.108 .783 4 2 6 22 22 LEU .447 1.613 1.183 4 4 8 23 23 GLU .463 2.913 2.193 4 5 9 24 24 ILE .541 .907 .747 4 4 8 25 25 PRO .835 .957 .890 4 3 7 26 26 LEU .971 1.101 1.038 4 4 8 27 27 GLY 1.043 .000 1.043 4 0 4 28 28 PHE .973 2.256 1.893 4 7 11 29 29 ASN 1.027 1.645 1.371 4 4 8 30 30 GLU 1.039 2.396 1.916 4 5 9 31 31 TYR 1.019 1.594 1.428 4 8 12 32 32 PHE .817 1.221 1.091 4 7 11 33 33 PRO .697 .889 .785 4 3 7 34 34 ALA .467 .351 .446 4 1 5 35 35 PRO .362 .300 .336 4 3 7 36 36 PHE .468 1.005 .850 4 7 11 37 37 PRO .474 .389 .440 4 3 7 38 38 ILE .663 .504 .589 4 4 8 39 39 THR .557 1.225 .906 4 3 7 40 40 VAL .698 .783 .736 4 3 7 41 41 ASP .943 1.420 1.205 4 4 8 42 42 LEU 1.080 .757 .933 4 4 8 43 43 LEU 1.219 2.275 1.825 4 4 8 44 44 ASP 1.507 1.490 1.499 4 4 8 45 45 TYR 1.738 2.393 2.196 4 8 12 46 46 SER 2.463 .865 2.072 4 2 6 47 47 GLY 2.163 .000 2.163 4 0 4 48 48 ARG 1.796 2.864 2.528 4 7 11 49 49 SER 1.510 1.565 1.528 4 2 6 50 50 TRP 1.122 1.399 1.326 4 10 14 51 51 THR .880 .853 .869 4 3 7 52 52 VAL .724 1.449 1.095 4 3 7 53 53 ARG .494 2.729 2.197 4 7 11 54 54 MET .394 .923 .710 4 4 8 55 55 LYS .275 1.226 .932 4 5 9 56 56 LYS .355 1.707 1.294 4 5 9 57 57 ARG .344 1.566 1.267 4 7 11 58 58 GLY .246 .000 .246 4 0 4 59 59 GLU .432 1.982 1.505 4 5 9 60 60 LYS .387 1.102 .861 4 5 9 61 61 VAL .347 .384 .363 4 3 7 62 62 PHE .413 1.235 1.016 4 7 11 63 63 LEU .589 1.387 1.066 4 4 8 64 64 THR .440 .924 .690 4 3 7 65 65 VAL .594 1.429 1.037 4 3 7 66 66 GLY .665 .000 .665 4 0 4 67 67 TRP .527 .515 .519 4 10 14 68 68 GLU .712 1.497 1.213 4 5 9 69 69 ASN .880 1.119 1.007 4 4 8 70 70 PHE .870 1.079 1.008 4 7 11 71 71 VAL .831 .722 .787 4 3 7 72 72 LYS .939 .956 .949 4 5 9 73 73 ASP .975 1.396 1.204 4 4 8 74 74 ASN .981 1.463 1.245 4 4 8 75 75 ASN .958 1.317 1.152 4 4 8 76 76 LEU 1.127 1.614 1.392 4 4 8 77 77 GLU .447 1.458 1.127 4 5 9 78 78 ASP .752 2.351 1.745 4 4 8 79 79 GLY 1.051 .000 1.051 4 0 4 80 80 LYS 1.015 2.432 1.935 4 5 9 81 81 TYR 1.120 2.376 2.045 4 8 12 82 82 LEU 1.030 1.543 1.312 4 4 8 83 83 GLN 1.256 2.265 1.884 4 5 9 84 84 PHE 1.365 1.320 1.337 4 7 11 85 85 ILE 1.371 1.551 1.464 4 4 8 86 86 TYR 1.309 3.403 2.879 4 8 12 87 87 ASP 1.123 2.378 1.860 4 4 8 88 88 ARG 1.550 2.242 2.018 4 7 11 89 89 ASP 1.463 1.396 1.430 4 4 8 90 90 ARG 1.448 4.713 3.860 4 7 11 91 91 THR 1.228 1.867 1.535 4 3 7 92 92 PHE 1.145 1.285 1.236 4 7 11 93 93 TYR 1.227 1.579 1.471 4 8 12 94 94 VAL 1.140 1.260 1.193 4 3 7 95 95 ILE 1.164 2.688 2.071 4 4 8 96 96 ILE 1.097 1.482 1.304 4 4 8 97 97 TYR 1.096 1.424 1.324 4 8 12 98 98 GLY 1.419 .000 1.419 4 0 4 99 99 HIS 2.347 3.436 3.047 4 6 10 100 100 ASN 5.106 6.161 5.658 4 4 8 101 101 MET 8.294 6.965 7.658 4 4 8 102 102 CYS 10.650 10.592 10.627 3 2 5 ENDMDL Model RMS deviations: 2.4453 2.7466 2.6061 407 440 847 MODEL 5 1 1 MET 5.088 5.051 5.069 4 4 8 2 2 ALA 3.519 4.541 3.746 4 1 5 3 3 ASP 2.784 3.913 3.396 4 4 8 4 4 THR 2.902 4.978 3.928 4 3 7 5 5 GLY 1.289 .000 1.289 4 0 4 6 6 GLU .844 1.657 1.357 4 5 9 7 7 VAL .540 1.248 .913 4 3 7 8 8 GLN .605 1.222 .996 4 5 9 9 9 PHE .415 .723 .629 4 7 11 10 10 MET .298 1.424 1.029 4 4 8 11 11 LYS .643 1.224 1.008 4 5 9 12 12 PRO .737 .438 .627 4 3 7 13 13 PHE 1.131 1.582 1.434 4 7 11 14 14 ILE .907 1.131 1.025 4 4 8 15 15 SER .414 .614 .490 4 2 6 16 16 GLU .563 1.023 .850 4 5 9 17 17 LYS .879 1.863 1.507 4 5 9 18 18 SER .900 1.382 1.085 4 2 6 19 19 SER .395 1.202 .765 4 2 6 20 20 LYS .747 3.805 2.879 4 5 9 21 21 SER 1.193 1.061 1.150 4 2 6 22 22 LEU 1.012 1.013 1.012 4 4 8 23 23 GLU 1.176 1.588 1.420 4 5 9 24 24 ILE .886 .840 .863 4 4 8 25 25 PRO 1.210 1.494 1.339 4 3 7 26 26 LEU .872 1.112 .999 4 4 8 27 27 GLY .858 .000 .858 4 0 4 28 28 PHE .823 1.424 1.240 4 7 11 29 29 ASN .386 1.244 .921 4 4 8 30 30 GLU .476 1.572 1.214 4 5 9 31 31 TYR .687 1.507 1.293 4 8 12 32 32 PHE .695 1.220 1.060 4 7 11 33 33 PRO .678 .689 .683 4 3 7 34 34 ALA .583 .671 .601 4 1 5 35 35 PRO .512 .612 .557 4 3 7 36 36 PHE .372 3.458 2.768 4 7 11 37 37 PRO .386 .469 .424 4 3 7 38 38 ILE .388 .338 .364 4 4 8 39 39 THR .438 .550 .489 4 3 7 40 40 VAL .566 .901 .729 4 3 7 41 41 ASP .676 2.019 1.506 4 4 8 42 42 LEU .996 1.482 1.262 4 4 8 43 43 LEU 1.277 1.127 1.205 4 4 8 44 44 ASP 1.755 2.097 1.934 4 4 8 45 45 TYR 3.105 1.912 2.378 4 8 12 46 46 SER 2.884 4.110 3.343 4 2 6 47 47 GLY 1.552 .000 1.552 4 0 4 48 48 ARG 1.743 4.261 3.558 4 7 11 49 49 SER 1.265 1.156 1.230 4 2 6 50 50 TRP .885 1.618 1.447 4 10 14 51 51 THR .801 .653 .741 4 3 7 52 52 VAL .822 1.712 1.282 4 3 7 53 53 ARG .813 1.505 1.297 4 7 11 54 54 MET .793 .679 .738 4 4 8 55 55 LYS .808 2.185 1.715 4 5 9 56 56 LYS .571 .653 .618 4 5 9 57 57 ARG .620 3.095 2.497 4 7 11 58 58 GLY .891 .000 .891 4 0 4 59 59 GLU .651 1.797 1.408 4 5 9 60 60 LYS .517 1.067 .867 4 5 9 61 61 VAL .419 .807 .616 4 3 7 62 62 PHE .467 4.227 3.383 4 7 11 63 63 LEU .597 .834 .725 4 4 8 64 64 THR .673 .790 .725 4 3 7 65 65 VAL .733 1.400 1.071 4 3 7 66 66 GLY .774 .000 .774 4 0 4 67 67 TRP .737 .860 .827 4 10 14 68 68 GLU .613 .951 .818 4 5 9 69 69 ASN .622 1.242 .982 4 4 8 70 70 PHE .628 1.147 .990 4 7 11 71 71 VAL .591 .484 .548 4 3 7 72 72 LYS .542 2.832 2.142 4 5 9 73 73 ASP .577 1.110 .885 4 4 8 74 74 ASN 1.310 1.556 1.438 4 4 8 75 75 ASN 1.596 2.259 1.956 4 4 8 76 76 LEU 1.783 2.203 2.004 4 4 8 77 77 GLU 1.316 2.567 2.105 4 5 9 78 78 ASP .810 1.359 1.119 4 4 8 79 79 GLY .941 .000 .941 4 0 4 80 80 LYS .601 .851 .751 4 5 9 81 81 TYR .471 1.281 1.081 4 8 12 82 82 LEU .330 1.397 1.015 4 4 8 83 83 GLN .405 .985 .782 4 5 9 84 84 PHE .474 1.557 1.275 4 7 11 85 85 ILE .506 .589 .549 4 4 8 86 86 TYR .420 1.250 1.049 4 8 12 87 87 ASP .726 1.258 1.027 4 4 8 88 88 ARG .484 1.755 1.430 4 7 11 89 89 ASP .726 1.332 1.072 4 4 8 90 90 ARG .798 1.404 1.219 4 7 11 91 91 THR .589 1.075 .832 4 3 7 92 92 PHE .496 1.258 1.047 4 7 11 93 93 TYR .195 1.195 .982 4 8 12 94 94 VAL .212 .489 .358 4 3 7 95 95 ILE .500 .835 .688 4 4 8 96 96 ILE .742 1.257 1.032 4 4 8 97 97 TYR .797 1.386 1.222 4 8 12 98 98 GLY 1.322 .000 1.322 4 0 4 99 99 HIS 2.150 5.011 4.113 4 6 10 100 100 ASN 1.302 3.034 2.335 4 4 8 101 101 MET 3.344 4.006 3.690 4 4 8 102 102 CYS 6.581 7.808 7.097 3 2 5 ENDMDL Model RMS deviations: 1.3505 2.0553 1.7524 407 440 847 MODEL 6 1 1 MET 6.396 8.611 7.585 4 4 8 2 2 ALA 4.142 3.954 4.105 4 1 5 3 3 ASP 3.084 3.673 3.392 4 4 8 4 4 THR 1.567 3.232 2.425 4 3 7 5 5 GLY .771 .000 .771 4 0 4 6 6 GLU .776 1.119 .981 4 5 9 7 7 VAL .795 .981 .880 4 3 7 8 8 GLN .818 2.347 1.832 4 5 9 9 9 PHE .632 .842 .772 4 7 11 10 10 MET .552 1.516 1.141 4 4 8 11 11 LYS .394 .664 .560 4 5 9 12 12 PRO .399 .526 .458 4 3 7 13 13 PHE .430 4.059 3.248 4 7 11 14 14 ILE .444 .850 .678 4 4 8 15 15 SER .512 .596 .542 4 2 6 16 16 GLU .328 .844 .666 4 5 9 17 17 LYS .200 1.059 .800 4 5 9 18 18 SER .511 1.636 1.032 4 2 6 19 19 SER .379 .622 .474 4 2 6 20 20 LYS .386 1.075 .842 4 5 9 21 21 SER .506 .572 .529 4 2 6 22 22 LEU .124 .496 .362 4 4 8 23 23 GLU .429 1.798 1.370 4 5 9 24 24 ILE .517 .550 .534 4 4 8 25 25 PRO .876 .959 .912 4 3 7 26 26 LEU .958 .909 .934 4 4 8 27 27 GLY 1.097 .000 1.097 4 0 4 28 28 PHE .827 1.525 1.315 4 7 11 29 29 ASN .737 1.201 .996 4 4 8 30 30 GLU .912 1.330 1.163 4 5 9 31 31 TYR .882 1.492 1.321 4 8 12 32 32 PHE .675 1.315 1.125 4 7 11 33 33 PRO .528 .624 .571 4 3 7 34 34 ALA .354 .360 .355 4 1 5 35 35 PRO .250 .263 .256 4 3 7 36 36 PHE .265 1.204 .973 4 7 11 37 37 PRO .304 .314 .309 4 3 7 38 38 ILE .500 .442 .472 4 4 8 39 39 THR .508 1.230 .892 4 3 7 40 40 VAL .547 .808 .671 4 3 7 41 41 ASP .552 1.638 1.222 4 4 8 42 42 LEU .851 .696 .777 4 4 8 43 43 LEU .726 2.021 1.519 4 4 8 44 44 ASP .411 1.133 .852 4 4 8 45 45 TYR .954 4.110 3.401 4 8 12 46 46 SER 1.184 2.159 1.577 4 2 6 47 47 GLY 1.479 .000 1.479 4 0 4 48 48 ARG 1.400 2.888 2.454 4 7 11 49 49 SER 1.264 1.456 1.331 4 2 6 50 50 TRP .665 1.356 1.200 4 10 14 51 51 THR .431 .390 .414 4 3 7 52 52 VAL .152 .692 .467 4 3 7 53 53 ARG .267 .750 .619 4 7 11 54 54 MET .365 .441 .405 4 4 8 55 55 LYS .282 2.167 1.626 4 5 9 56 56 LYS .403 .844 .684 4 5 9 57 57 ARG .405 2.789 2.238 4 7 11 58 58 GLY .378 .000 .378 4 0 4 59 59 GLU .495 2.033 1.551 4 5 9 60 60 LYS .550 2.399 1.825 4 5 9 61 61 VAL .331 .566 .447 4 3 7 62 62 PHE .300 2.191 1.757 4 7 11 63 63 LEU .185 .300 .249 4 4 8 64 64 THR .162 1.303 .862 4 3 7 65 65 VAL .147 1.049 .696 4 3 7 66 66 GLY .166 .000 .166 4 0 4 67 67 TRP .226 .504 .443 4 10 14 68 68 GLU .137 1.080 .810 4 5 9 69 69 ASN .222 .700 .519 4 4 8 70 70 PHE .357 .723 .616 4 7 11 71 71 VAL .393 .410 .401 4 3 7 72 72 LYS .393 3.562 2.668 4 5 9 73 73 ASP .435 .979 .758 4 4 8 74 74 ASN .533 1.230 .948 4 4 8 75 75 ASN .673 1.033 .872 4 4 8 76 76 LEU .577 .961 .792 4 4 8 77 77 GLU .341 .774 .620 4 5 9 78 78 ASP .815 1.486 1.198 4 4 8 79 79 GLY .775 .000 .775 4 0 4 80 80 LYS .761 1.875 1.487 4 5 9 81 81 TYR .789 1.424 1.249 4 8 12 82 82 LEU .570 1.654 1.237 4 4 8 83 83 GLN .555 1.228 .987 4 5 9 84 84 PHE .607 1.133 .976 4 7 11 85 85 ILE .693 1.014 .869 4 4 8 86 86 TYR .561 1.543 1.301 4 8 12 87 87 ASP .786 1.339 1.098 4 4 8 88 88 ARG 1.169 3.574 2.937 4 7 11 89 89 ASP 1.022 2.514 1.919 4 4 8 90 90 ARG .984 1.641 1.437 4 7 11 91 91 THR .513 1.404 .998 4 3 7 92 92 PHE .286 .991 .810 4 7 11 93 93 TYR .446 1.436 1.200 4 8 12 94 94 VAL .358 .601 .477 4 3 7 95 95 ILE .432 1.344 .998 4 4 8 96 96 ILE .619 .669 .645 4 4 8 97 97 TYR .990 1.507 1.357 4 8 12 98 98 GLY 1.596 .000 1.596 4 0 4 99 99 HIS 1.758 2.408 2.172 4 6 10 100 100 ASN 1.864 5.000 3.773 4 4 8 101 101 MET 3.656 4.479 4.088 4 4 8 102 102 CYS 4.166 6.324 5.139 3 2 5 ENDMDL Model RMS deviations: 1.1862 2.0352 1.6816 407 440 847 MODEL 7 1 1 MET 5.825 3.266 4.722 4 4 8 2 2 ALA 5.860 8.114 6.375 4 1 5 3 3 ASP 4.727 6.122 5.469 4 4 8 4 4 THR 1.836 2.966 2.387 4 3 7 5 5 GLY 1.057 .000 1.057 4 0 4 6 6 GLU .704 1.498 1.212 4 5 9 7 7 VAL .614 1.098 .855 4 3 7 8 8 GLN .430 1.574 1.208 4 5 9 9 9 PHE .387 1.272 1.041 4 7 11 10 10 MET .365 1.598 1.159 4 4 8 11 11 LYS .566 1.108 .908 4 5 9 12 12 PRO .475 .532 .500 4 3 7 13 13 PHE .406 1.357 1.110 4 7 11 14 14 ILE .437 .804 .647 4 4 8 15 15 SER .495 .514 .502 4 2 6 16 16 GLU .701 1.399 1.143 4 5 9 17 17 LYS .685 1.482 1.195 4 5 9 18 18 SER .798 .882 .827 4 2 6 19 19 SER .837 1.535 1.119 4 2 6 20 20 LYS .784 4.248 3.209 4 5 9 21 21 SER .906 .886 .899 4 2 6 22 22 LEU .350 1.552 1.125 4 4 8 23 23 GLU .548 1.970 1.513 4 5 9 24 24 ILE .697 1.420 1.118 4 4 8 25 25 PRO .784 .661 .734 4 3 7 26 26 LEU 1.105 1.477 1.304 4 4 8 27 27 GLY 1.121 .000 1.121 4 0 4 28 28 PHE 1.170 1.612 1.467 4 7 11 29 29 ASN 1.321 1.219 1.271 4 4 8 30 30 GLU 1.301 1.122 1.205 4 5 9 31 31 TYR 1.322 1.676 1.567 4 8 12 32 32 PHE 1.350 1.718 1.594 4 7 11 33 33 PRO 1.359 1.500 1.421 4 3 7 34 34 ALA 1.128 1.122 1.126 4 1 5 35 35 PRO .964 1.143 1.045 4 3 7 36 36 PHE .712 1.619 1.361 4 7 11 37 37 PRO .478 .512 .493 4 3 7 38 38 ILE .399 .556 .484 4 4 8 39 39 THR .464 .563 .509 4 3 7 40 40 VAL .341 .855 .616 4 3 7 41 41 ASP .393 1.446 1.059 4 4 8 42 42 LEU .234 1.549 1.108 4 4 8 43 43 LEU .312 .618 .490 4 4 8 44 44 ASP .587 1.566 1.183 4 4 8 45 45 TYR 1.438 2.553 2.243 4 8 12 46 46 SER 1.231 4.443 2.755 4 2 6 47 47 GLY 1.593 .000 1.593 4 0 4 48 48 ARG 1.314 2.803 2.372 4 7 11 49 49 SER 1.372 1.664 1.475 4 2 6 50 50 TRP .769 .980 .925 4 10 14 51 51 THR .649 .643 .647 4 3 7 52 52 VAL .535 1.574 1.107 4 3 7 53 53 ARG .477 2.257 1.824 4 7 11 54 54 MET .567 .699 .636 4 4 8 55 55 LYS .731 1.999 1.568 4 5 9 56 56 LYS .623 1.433 1.146 4 5 9 57 57 ARG .592 2.508 2.033 4 7 11 58 58 GLY .605 .000 .605 4 0 4 59 59 GLU .568 1.938 1.493 4 5 9 60 60 LYS .969 3.572 2.740 4 5 9 61 61 VAL .986 2.092 1.559 4 3 7 62 62 PHE .900 2.335 1.940 4 7 11 63 63 LEU .651 1.113 .911 4 4 8 64 64 THR .553 1.342 .973 4 3 7 65 65 VAL .630 1.300 .975 4 3 7 66 66 GLY .551 .000 .551 4 0 4 67 67 TRP .440 .376 .395 4 10 14 68 68 GLU .456 2.134 1.620 4 5 9 69 69 ASN .369 .669 .540 4 4 8 70 70 PHE .629 1.550 1.294 4 7 11 71 71 VAL .872 .943 .903 4 3 7 72 72 LYS .883 3.568 2.724 4 5 9 73 73 ASP .909 1.168 1.046 4 4 8 74 74 ASN 1.170 1.974 1.623 4 4 8 75 75 ASN 1.358 1.843 1.619 4 4 8 76 76 LEU 1.007 1.467 1.258 4 4 8 77 77 GLU .680 1.664 1.320 4 5 9 78 78 ASP .576 2.279 1.662 4 4 8 79 79 GLY .692 .000 .692 4 0 4 80 80 LYS .719 1.919 1.509 4 5 9 81 81 TYR .535 2.529 2.088 4 8 12 82 82 LEU .458 1.370 1.022 4 4 8 83 83 GLN .537 1.230 .984 4 5 9 84 84 PHE .522 .771 .691 4 7 11 85 85 ILE .558 .681 .622 4 4 8 86 86 TYR .504 2.388 1.972 4 8 12 87 87 ASP .867 2.516 1.882 4 4 8 88 88 ARG 1.401 3.592 2.987 4 7 11 89 89 ASP .894 2.108 1.619 4 4 8 90 90 ARG .847 3.460 2.807 4 7 11 91 91 THR .345 1.066 .745 4 3 7 92 92 PHE .529 1.047 .894 4 7 11 93 93 TYR .693 1.346 1.169 4 8 12 94 94 VAL .701 1.332 1.021 4 3 7 95 95 ILE .779 1.459 1.169 4 4 8 96 96 ILE .885 1.851 1.451 4 4 8 97 97 TYR 1.297 1.881 1.709 4 8 12 98 98 GLY 1.888 .000 1.888 4 0 4 99 99 HIS 2.670 5.791 4.793 4 6 10 100 100 ASN 1.265 3.306 2.503 4 4 8 101 101 MET 1.504 3.863 2.931 4 4 8 102 102 CYS 3.065 5.908 4.427 3 2 5 ENDMDL Model RMS deviations: 1.3246 2.1788 1.8191 407 440 847 MODEL 8 1 1 MET 2.487 4.510 3.642 4 4 8 2 2 ALA 3.062 4.036 3.280 4 1 5 3 3 ASP 2.474 3.784 3.197 4 4 8 4 4 THR 2.194 4.273 3.252 4 3 7 5 5 GLY .869 .000 .869 4 0 4 6 6 GLU .906 1.983 1.597 4 5 9 7 7 VAL .675 .659 .668 4 3 7 8 8 GLN .508 2.018 1.541 4 5 9 9 9 PHE .630 3.174 2.561 4 7 11 10 10 MET .550 2.009 1.473 4 4 8 11 11 LYS .444 2.351 1.777 4 5 9 12 12 PRO .408 .270 .356 4 3 7 13 13 PHE .602 1.473 1.230 4 7 11 14 14 ILE .286 .880 .654 4 4 8 15 15 SER .788 .863 .814 4 2 6 16 16 GLU .779 1.227 1.051 4 5 9 17 17 LYS .592 1.389 1.108 4 5 9 18 18 SER .514 .587 .539 4 2 6 19 19 SER .599 1.093 .798 4 2 6 20 20 LYS .819 1.139 1.009 4 5 9 21 21 SER .474 .935 .665 4 2 6 22 22 LEU .418 .669 .558 4 4 8 23 23 GLU .573 2.009 1.545 4 5 9 24 24 ILE .618 .704 .662 4 4 8 25 25 PRO .996 1.169 1.074 4 3 7 26 26 LEU 1.042 1.470 1.274 4 4 8 27 27 GLY 1.416 .000 1.416 4 0 4 28 28 PHE 1.351 2.243 1.966 4 7 11 29 29 ASN 1.245 2.077 1.712 4 4 8 30 30 GLU .797 1.733 1.397 4 5 9 31 31 TYR 1.009 2.227 1.909 4 8 12 32 32 PHE .738 1.088 .975 4 7 11 33 33 PRO .500 .400 .460 4 3 7 34 34 ALA .374 .579 .423 4 1 5 35 35 PRO .411 .671 .538 4 3 7 36 36 PHE .302 1.054 .860 4 7 11 37 37 PRO .255 .347 .298 4 3 7 38 38 ILE .316 .375 .347 4 4 8 39 39 THR .367 .716 .545 4 3 7 40 40 VAL .323 1.409 .954 4 3 7 41 41 ASP .414 1.354 1.001 4 4 8 42 42 LEU .253 .480 .384 4 4 8 43 43 LEU .528 .808 .682 4 4 8 44 44 ASP .728 1.527 1.196 4 4 8 45 45 TYR .989 3.703 3.077 4 8 12 46 46 SER .751 1.507 1.065 4 2 6 47 47 GLY .879 .000 .879 4 0 4 48 48 ARG .403 2.692 2.161 4 7 11 49 49 SER .323 .561 .418 4 2 6 50 50 TRP .334 .469 .435 4 10 14 51 51 THR .338 .554 .443 4 3 7 52 52 VAL .271 .851 .594 4 3 7 53 53 ARG .268 2.377 1.903 4 7 11 54 54 MET .328 .599 .483 4 4 8 55 55 LYS .372 1.519 1.159 4 5 9 56 56 LYS .561 .828 .722 4 5 9 57 57 ARG .440 2.135 1.723 4 7 11 58 58 GLY .531 .000 .531 4 0 4 59 59 GLU .428 1.664 1.273 4 5 9 60 60 LYS .313 1.653 1.250 4 5 9 61 61 VAL .276 .447 .360 4 3 7 62 62 PHE .199 4.201 3.353 4 7 11 63 63 LEU .407 1.059 .802 4 4 8 64 64 THR .311 1.345 .911 4 3 7 65 65 VAL .361 1.218 .843 4 3 7 66 66 GLY .508 .000 .508 4 0 4 67 67 TRP .463 .368 .397 4 10 14 68 68 GLU .488 1.565 1.211 4 5 9 69 69 ASN .442 .511 .478 4 4 8 70 70 PHE .389 1.251 1.025 4 7 11 71 71 VAL .405 .384 .396 4 3 7 72 72 LYS .478 1.412 1.100 4 5 9 73 73 ASP .411 .855 .671 4 4 8 74 74 ASN .412 .944 .728 4 4 8 75 75 ASN .390 .921 .707 4 4 8 76 76 LEU .464 1.305 .980 4 4 8 77 77 GLU .643 1.334 1.083 4 5 9 78 78 ASP .918 1.382 1.173 4 4 8 79 79 GLY 1.019 .000 1.019 4 0 4 80 80 LYS .996 4.391 3.339 4 5 9 81 81 TYR .983 1.685 1.488 4 8 12 82 82 LEU .854 1.351 1.130 4 4 8 83 83 GLN .809 .920 .872 4 5 9 84 84 PHE .934 1.507 1.327 4 7 11 85 85 ILE 1.026 .814 .926 4 4 8 86 86 TYR .825 1.235 1.115 4 8 12 87 87 ASP 1.150 1.604 1.395 4 4 8 88 88 ARG 1.677 2.483 2.224 4 7 11 89 89 ASP 1.075 1.200 1.139 4 4 8 90 90 ARG 1.175 3.402 2.805 4 7 11 91 91 THR .588 1.161 .881 4 3 7 92 92 PHE .415 .965 .810 4 7 11 93 93 TYR .670 1.238 1.082 4 8 12 94 94 VAL .873 1.081 .968 4 3 7 95 95 ILE .893 1.073 .987 4 4 8 96 96 ILE 1.081 1.237 1.162 4 4 8 97 97 TYR 1.179 1.614 1.483 4 8 12 98 98 GLY .750 .000 .750 4 0 4 99 99 HIS 1.238 4.592 3.642 4 6 10 100 100 ASN 2.703 2.993 2.852 4 4 8 101 101 MET 4.255 2.705 3.565 4 4 8 102 102 CYS 6.604 8.151 7.262 3 2 5 ENDMDL Model RMS deviations: 1.1441 2.0127 1.6533 407 440 847 MODEL 9 1 1 MET 3.043 5.795 4.629 4 4 8 2 2 ALA 2.743 3.396 2.885 4 1 5 3 3 ASP 3.188 4.450 3.871 4 4 8 4 4 THR 2.410 4.708 3.581 4 3 7 5 5 GLY .834 .000 .834 4 0 4 6 6 GLU 1.124 2.207 1.808 4 5 9 7 7 VAL 1.030 1.366 1.186 4 3 7 8 8 GLN .907 1.603 1.339 4 5 9 9 9 PHE .665 1.714 1.425 4 7 11 10 10 MET 1.031 2.019 1.603 4 4 8 11 11 LYS .920 1.129 1.042 4 5 9 12 12 PRO .912 1.458 1.177 4 3 7 13 13 PHE .543 1.676 1.377 4 7 11 14 14 ILE .560 2.496 1.809 4 4 8 15 15 SER .409 .718 .533 4 2 6 16 16 GLU .440 2.470 1.864 4 5 9 17 17 LYS .302 1.013 .782 4 5 9 18 18 SER .556 .849 .668 4 2 6 19 19 SER .442 .898 .632 4 2 6 20 20 LYS .614 1.997 1.544 4 5 9 21 21 SER .387 .852 .585 4 2 6 22 22 LEU .367 .338 .352 4 4 8 23 23 GLU .285 1.995 1.499 4 5 9 24 24 ILE .388 .602 .506 4 4 8 25 25 PRO .605 .651 .625 4 3 7 26 26 LEU .968 1.560 1.298 4 4 8 27 27 GLY 1.237 .000 1.237 4 0 4 28 28 PHE .769 1.003 .925 4 7 11 29 29 ASN .796 2.046 1.552 4 4 8 30 30 GLU .881 2.278 1.797 4 5 9 31 31 TYR .849 1.098 1.022 4 8 12 32 32 PHE .731 .985 .901 4 7 11 33 33 PRO .736 .941 .830 4 3 7 34 34 ALA .626 .441 .594 4 1 5 35 35 PRO .554 .674 .608 4 3 7 36 36 PHE .487 1.342 1.110 4 7 11 37 37 PRO .376 .361 .370 4 3 7 38 38 ILE .585 .774 .686 4 4 8 39 39 THR .427 .589 .503 4 3 7 40 40 VAL .351 .898 .645 4 3 7 41 41 ASP .458 2.203 1.591 4 4 8 42 42 LEU .681 .697 .689 4 4 8 43 43 LEU .669 1.497 1.160 4 4 8 44 44 ASP .739 1.984 1.497 4 4 8 45 45 TYR 1.936 2.722 2.488 4 8 12 46 46 SER 2.105 5.570 3.646 4 2 6 47 47 GLY 1.013 .000 1.013 4 0 4 48 48 ARG 1.515 3.571 2.992 4 7 11 49 49 SER 1.340 1.484 1.390 4 2 6 50 50 TRP .735 .921 .872 4 10 14 51 51 THR .675 .609 .648 4 3 7 52 52 VAL .542 1.593 1.121 4 3 7 53 53 ARG .502 1.609 1.319 4 7 11 54 54 MET .399 .565 .489 4 4 8 55 55 LYS .375 1.274 .982 4 5 9 56 56 LYS .702 1.861 1.464 4 5 9 57 57 ARG 1.444 1.791 1.673 4 7 11 58 58 GLY 1.930 .000 1.930 4 0 4 59 59 GLU 1.579 1.617 1.600 4 5 9 60 60 LYS .717 1.943 1.525 4 5 9 61 61 VAL .539 .722 .624 4 3 7 62 62 PHE .328 1.455 1.177 4 7 11 63 63 LEU .328 .929 .697 4 4 8 64 64 THR .303 1.115 .765 4 3 7 65 65 VAL .371 1.394 .955 4 3 7 66 66 GLY .473 .000 .473 4 0 4 67 67 TRP .398 .439 .428 4 10 14 68 68 GLU .228 1.323 .997 4 5 9 69 69 ASN .222 .490 .380 4 4 8 70 70 PHE .434 1.506 1.229 4 7 11 71 71 VAL .213 .375 .294 4 3 7 72 72 LYS .542 3.246 2.446 4 5 9 73 73 ASP .797 1.159 .995 4 4 8 74 74 ASN .656 1.575 1.206 4 4 8 75 75 ASN .825 1.559 1.247 4 4 8 76 76 LEU .998 1.713 1.402 4 4 8 77 77 GLU .463 1.253 .984 4 5 9 78 78 ASP .776 2.545 1.882 4 4 8 79 79 GLY .648 .000 .648 4 0 4 80 80 LYS .829 1.633 1.337 4 5 9 81 81 TYR .773 1.616 1.393 4 8 12 82 82 LEU .379 1.119 .835 4 4 8 83 83 GLN .288 1.020 .784 4 5 9 84 84 PHE .478 .628 .578 4 7 11 85 85 ILE .573 1.445 1.099 4 4 8 86 86 TYR .761 1.550 1.340 4 8 12 87 87 ASP .928 1.608 1.313 4 4 8 88 88 ARG 1.348 1.256 1.291 4 7 11 89 89 ASP 1.325 1.627 1.484 4 4 8 90 90 ARG 1.156 1.791 1.590 4 7 11 91 91 THR .489 1.110 .815 4 3 7 92 92 PHE .368 1.275 1.041 4 7 11 93 93 TYR .219 1.420 1.166 4 8 12 94 94 VAL .298 1.234 .839 4 3 7 95 95 ILE .318 1.022 .757 4 4 8 96 96 ILE .402 .555 .484 4 4 8 97 97 TYR .441 .867 .752 4 8 12 98 98 GLY 1.797 .000 1.797 4 0 4 99 99 HIS 2.688 4.490 3.871 4 6 10 100 100 ASN 1.700 4.710 3.541 4 4 8 101 101 MET 3.303 5.893 4.777 4 4 8 102 102 CYS 4.723 4.435 4.610 3 2 5 ENDMDL Model RMS deviations: 1.1425 1.9853 1.6355 407 440 847 MODEL 10 1 1 MET 6.095 7.445 6.803 4 4 8 2 2 ALA 5.146 7.565 5.712 4 1 5 3 3 ASP 2.536 4.872 3.884 4 4 8 4 4 THR 2.873 5.640 4.284 4 3 7 5 5 GLY 1.004 .000 1.004 4 0 4 6 6 GLU 1.014 1.952 1.605 4 5 9 7 7 VAL .846 .831 .840 4 3 7 8 8 GLN .812 1.442 1.204 4 5 9 9 9 PHE .732 .919 .855 4 7 11 10 10 MET .509 1.596 1.185 4 4 8 11 11 LYS .317 .822 .648 4 5 9 12 12 PRO .328 .495 .408 4 3 7 13 13 PHE .499 1.404 1.160 4 7 11 14 14 ILE .496 1.010 .796 4 4 8 15 15 SER .650 1.679 1.105 4 2 6 16 16 GLU .769 .941 .869 4 5 9 17 17 LYS .557 .890 .760 4 5 9 18 18 SER .538 .476 .518 4 2 6 19 19 SER .706 1.177 .891 4 2 6 20 20 LYS .438 2.662 2.006 4 5 9 21 21 SER .453 .331 .416 4 2 6 22 22 LEU .487 .975 .771 4 4 8 23 23 GLU .562 1.906 1.469 4 5 9 24 24 ILE .761 .807 .784 4 4 8 25 25 PRO 1.269 1.381 1.318 4 3 7 26 26 LEU 1.615 1.719 1.668 4 4 8 27 27 GLY 1.857 .000 1.857 4 0 4 28 28 PHE 1.283 1.889 1.694 4 7 11 29 29 ASN 1.312 1.311 1.311 4 4 8 30 30 GLU 1.811 2.131 1.995 4 5 9 31 31 TYR 1.662 1.972 1.875 4 8 12 32 32 PHE 1.345 1.577 1.497 4 7 11 33 33 PRO 1.324 1.544 1.422 4 3 7 34 34 ALA 1.127 .970 1.098 4 1 5 35 35 PRO 1.033 1.101 1.063 4 3 7 36 36 PHE 1.017 1.508 1.350 4 7 11 37 37 PRO .825 .637 .750 4 3 7 38 38 ILE .961 1.103 1.034 4 4 8 39 39 THR .773 1.104 .929 4 3 7 40 40 VAL .634 1.361 1.012 4 3 7 41 41 ASP .591 1.989 1.467 4 4 8 42 42 LEU .505 .979 .779 4 4 8 43 43 LEU .674 1.124 .927 4 4 8 44 44 ASP .659 3.197 2.308 4 4 8 45 45 TYR .680 1.502 1.288 4 8 12 46 46 SER 1.186 1.910 1.468 4 2 6 47 47 GLY 1.598 .000 1.598 4 0 4 48 48 ARG 1.088 2.025 1.744 4 7 11 49 49 SER 1.169 1.744 1.387 4 2 6 50 50 TRP .592 1.067 .956 4 10 14 51 51 THR .484 .765 .620 4 3 7 52 52 VAL .212 1.462 .970 4 3 7 53 53 ARG .577 1.890 1.547 4 7 11 54 54 MET .446 .484 .465 4 4 8 55 55 LYS .459 2.504 1.892 4 5 9 56 56 LYS .782 .969 .891 4 5 9 57 57 ARG .940 2.176 1.826 4 7 11 58 58 GLY 1.166 .000 1.166 4 0 4 59 59 GLU .853 1.918 1.539 4 5 9 60 60 LYS .551 1.388 1.098 4 5 9 61 61 VAL .481 1.784 1.223 4 3 7 62 62 PHE .483 1.906 1.548 4 7 11 63 63 LEU .674 1.128 .929 4 4 8 64 64 THR .699 1.487 1.107 4 3 7 65 65 VAL .454 .960 .716 4 3 7 66 66 GLY .271 .000 .271 4 0 4 67 67 TRP .238 .248 .245 4 10 14 68 68 GLU .249 2.025 1.518 4 5 9 69 69 ASN .174 .561 .416 4 4 8 70 70 PHE .194 .632 .517 4 7 11 71 71 VAL .246 .300 .270 4 3 7 72 72 LYS .217 1.677 1.259 4 5 9 73 73 ASP .235 1.261 .907 4 4 8 74 74 ASN .362 1.410 1.029 4 4 8 75 75 ASN .363 1.329 .974 4 4 8 76 76 LEU .399 1.690 1.228 4 4 8 77 77 GLU .596 2.445 1.866 4 5 9 78 78 ASP .825 1.806 1.404 4 4 8 79 79 GLY .819 .000 .819 4 0 4 80 80 LYS .792 1.328 1.122 4 5 9 81 81 TYR .633 1.347 1.159 4 8 12 82 82 LEU .558 1.038 .834 4 4 8 83 83 GLN .654 1.007 .868 4 5 9 84 84 PHE .685 1.017 .910 4 7 11 85 85 ILE .696 1.098 .919 4 4 8 86 86 TYR .671 1.060 .948 4 8 12 87 87 ASP .853 1.106 .988 4 4 8 88 88 ARG .713 1.942 1.608 4 7 11 89 89 ASP .566 .929 .769 4 4 8 90 90 ARG .693 1.642 1.375 4 7 11 91 91 THR .636 1.557 1.127 4 3 7 92 92 PHE .720 .955 .877 4 7 11 93 93 TYR .679 1.095 .977 4 8 12 94 94 VAL .916 .964 .937 4 3 7 95 95 ILE .525 1.146 .891 4 4 8 96 96 ILE .670 1.577 1.212 4 4 8 97 97 TYR 1.097 2.056 1.794 4 8 12 98 98 GLY 2.477 .000 2.477 4 0 4 99 99 HIS 2.601 6.771 5.497 4 6 10 100 100 ASN 2.723 4.412 3.666 4 4 8 101 101 MET 3.806 1.495 2.892 4 4 8 102 102 CYS 5.379 7.541 6.333 3 2 5 ENDMDL Model RMS deviations: 1.3923 2.0622 1.7722 407 440 847 MODEL 11 1 1 MET 5.709 6.869 6.316 4 4 8 2 2 ALA 4.659 5.459 4.829 4 1 5 3 3 ASP 3.546 4.140 3.855 4 4 8 4 4 THR 2.884 4.721 3.783 4 3 7 5 5 GLY 1.393 .000 1.393 4 0 4 6 6 GLU 1.236 1.249 1.243 4 5 9 7 7 VAL .871 1.289 1.071 4 3 7 8 8 GLN 1.333 1.885 1.662 4 5 9 9 9 PHE .789 1.648 1.398 4 7 11 10 10 MET .728 1.729 1.327 4 4 8 11 11 LYS .245 .874 .672 4 5 9 12 12 PRO .449 .222 .369 4 3 7 13 13 PHE .806 1.268 1.123 4 7 11 14 14 ILE .824 .795 .810 4 4 8 15 15 SER .684 1.029 .815 4 2 6 16 16 GLU .650 .911 .806 4 5 9 17 17 LYS 1.173 2.670 2.138 4 5 9 18 18 SER 1.280 1.297 1.285 4 2 6 19 19 SER 1.104 1.023 1.078 4 2 6 20 20 LYS 1.437 3.114 2.511 4 5 9 21 21 SER 1.357 1.516 1.412 4 2 6 22 22 LEU 1.021 1.165 1.095 4 4 8 23 23 GLU 1.122 1.251 1.195 4 5 9 24 24 ILE .905 .813 .860 4 4 8 25 25 PRO 1.024 1.371 1.185 4 3 7 26 26 LEU .877 1.159 1.028 4 4 8 27 27 GLY .739 .000 .739 4 0 4 28 28 PHE .533 1.648 1.354 4 7 11 29 29 ASN .348 .679 .539 4 4 8 30 30 GLU .480 2.105 1.602 4 5 9 31 31 TYR .589 1.889 1.579 4 8 12 32 32 PHE .729 1.033 .934 4 7 11 33 33 PRO 1.120 1.227 1.167 4 3 7 34 34 ALA 1.196 1.050 1.168 4 1 5 35 35 PRO 1.329 1.621 1.461 4 3 7 36 36 PHE 1.256 1.724 1.570 4 7 11 37 37 PRO .878 .696 .805 4 3 7 38 38 ILE .822 .887 .855 4 4 8 39 39 THR .782 1.646 1.229 4 3 7 40 40 VAL .457 .817 .637 4 3 7 41 41 ASP .384 1.494 1.091 4 4 8 42 42 LEU .268 1.052 .768 4 4 8 43 43 LEU .744 1.058 .914 4 4 8 44 44 ASP .989 1.127 1.060 4 4 8 45 45 TYR 1.012 2.863 2.410 4 8 12 46 46 SER .728 1.412 1.009 4 2 6 47 47 GLY .652 .000 .652 4 0 4 48 48 ARG .725 1.449 1.236 4 7 11 49 49 SER .699 .801 .735 4 2 6 50 50 TRP .357 .779 .685 4 10 14 51 51 THR .302 1.982 1.317 4 3 7 52 52 VAL .402 .644 .520 4 3 7 53 53 ARG .556 .996 .863 4 7 11 54 54 MET .750 .627 .691 4 4 8 55 55 LYS 1.145 2.674 2.135 4 5 9 56 56 LYS 1.302 1.714 1.544 4 5 9 57 57 ARG 1.272 1.909 1.705 4 7 11 58 58 GLY 1.382 .000 1.382 4 0 4 59 59 GLU 1.058 1.524 1.337 4 5 9 60 60 LYS .898 1.514 1.277 4 5 9 61 61 VAL .778 .770 .774 4 3 7 62 62 PHE .738 1.596 1.349 4 7 11 63 63 LEU .672 .843 .762 4 4 8 64 64 THR .885 1.316 1.091 4 3 7 65 65 VAL .676 1.383 1.039 4 3 7 66 66 GLY .347 .000 .347 4 0 4 67 67 TRP .466 .728 .664 4 10 14 68 68 GLU .541 1.602 1.248 4 5 9 69 69 ASN .504 .966 .770 4 4 8 70 70 PHE .672 .823 .771 4 7 11 71 71 VAL .765 .736 .753 4 3 7 72 72 LYS .746 1.119 .971 4 5 9 73 73 ASP .827 1.105 .976 4 4 8 74 74 ASN 1.093 2.257 1.773 4 4 8 75 75 ASN 1.139 3.348 2.501 4 4 8 76 76 LEU 1.310 1.728 1.533 4 4 8 77 77 GLU 1.030 3.299 2.553 4 5 9 78 78 ASP 1.267 3.031 2.323 4 4 8 79 79 GLY .887 .000 .887 4 0 4 80 80 LYS .642 1.134 .948 4 5 9 81 81 TYR .497 1.775 1.477 4 8 12 82 82 LEU .694 1.230 .998 4 4 8 83 83 GLN .775 .946 .874 4 5 9 84 84 PHE .787 1.551 1.325 4 7 11 85 85 ILE .650 1.584 1.211 4 4 8 86 86 TYR .505 1.161 .992 4 8 12 87 87 ASP 1.352 1.087 1.226 4 4 8 88 88 ARG .898 2.669 2.197 4 7 11 89 89 ASP .710 1.845 1.398 4 4 8 90 90 ARG .767 3.533 2.856 4 7 11 91 91 THR .721 1.107 .907 4 3 7 92 92 PHE .653 1.196 1.032 4 7 11 93 93 TYR .631 1.287 1.112 4 8 12 94 94 VAL .561 .818 .683 4 3 7 95 95 ILE .570 1.055 .848 4 4 8 96 96 ILE .551 1.292 .993 4 4 8 97 97 TYR 1.691 1.738 1.723 4 8 12 98 98 GLY 1.844 .000 1.844 4 0 4 99 99 HIS 3.826 6.246 5.409 4 6 10 100 100 ASN 3.871 4.617 4.261 4 4 8 101 101 MET 5.939 6.881 6.427 4 4 8 102 102 CYS 7.413 7.311 7.372 3 2 5 ENDMDL Model RMS deviations: 1.5918 2.1743 1.9166 407 440 847 MODEL 12 1 1 MET 9.164 9.539 9.353 4 4 8 2 2 ALA 8.305 8.891 8.425 4 1 5 3 3 ASP 5.411 7.541 6.563 4 4 8 4 4 THR 2.114 3.349 2.713 4 3 7 5 5 GLY 1.598 .000 1.598 4 0 4 6 6 GLU 1.380 1.699 1.565 4 5 9 7 7 VAL 1.473 1.787 1.615 4 3 7 8 8 GLN 1.155 1.999 1.677 4 5 9 9 9 PHE .989 1.894 1.624 4 7 11 10 10 MET .951 2.024 1.581 4 4 8 11 11 LYS .600 1.172 .961 4 5 9 12 12 PRO .644 .876 .752 4 3 7 13 13 PHE .494 1.294 1.075 4 7 11 14 14 ILE .630 2.349 1.720 4 4 8 15 15 SER .797 1.315 1.000 4 2 6 16 16 GLU .902 1.749 1.435 4 5 9 17 17 LYS .573 .769 .689 4 5 9 18 18 SER .587 .579 .584 4 2 6 19 19 SER .736 1.234 .932 4 2 6 20 20 LYS .983 2.253 1.803 4 5 9 21 21 SER .716 .637 .691 4 2 6 22 22 LEU .420 .928 .720 4 4 8 23 23 GLU .334 2.110 1.588 4 5 9 24 24 ILE .239 .785 .580 4 4 8 25 25 PRO .381 .302 .349 4 3 7 26 26 LEU .594 .699 .649 4 4 8 27 27 GLY .801 .000 .801 4 0 4 28 28 PHE .697 1.320 1.134 4 7 11 29 29 ASN .534 1.262 .969 4 4 8 30 30 GLU .970 1.898 1.556 4 5 9 31 31 TYR 1.141 1.771 1.589 4 8 12 32 32 PHE .959 1.373 1.238 4 7 11 33 33 PRO .854 .883 .867 4 3 7 34 34 ALA .693 .834 .724 4 1 5 35 35 PRO .689 .814 .745 4 3 7 36 36 PHE .673 1.300 1.113 4 7 11 37 37 PRO .868 .837 .855 4 3 7 38 38 ILE 1.093 1.206 1.151 4 4 8 39 39 THR 1.112 1.101 1.107 4 3 7 40 40 VAL 1.133 1.545 1.325 4 3 7 41 41 ASP .995 1.106 1.052 4 4 8 42 42 LEU 1.028 .888 .961 4 4 8 43 43 LEU 1.413 1.350 1.382 4 4 8 44 44 ASP 1.872 2.249 2.069 4 4 8 45 45 TYR 2.105 2.802 2.590 4 8 12 46 46 SER 2.672 1.852 2.430 4 2 6 47 47 GLY 1.884 .000 1.884 4 0 4 48 48 ARG 1.561 1.523 1.537 4 7 11 49 49 SER 1.250 1.364 1.289 4 2 6 50 50 TRP .938 .903 .913 4 10 14 51 51 THR .775 1.062 .909 4 3 7 52 52 VAL .623 .809 .709 4 3 7 53 53 ARG .563 1.046 .901 4 7 11 54 54 MET .632 .551 .593 4 4 8 55 55 LYS .442 1.572 1.208 4 5 9 56 56 LYS .367 1.249 .963 4 5 9 57 57 ARG .306 1.351 1.094 4 7 11 58 58 GLY .241 .000 .241 4 0 4 59 59 GLU .248 2.110 1.581 4 5 9 60 60 LYS .208 2.747 2.052 4 5 9 61 61 VAL .283 .523 .404 4 3 7 62 62 PHE .278 1.301 1.051 4 7 11 63 63 LEU .356 1.373 1.003 4 4 8 64 64 THR .443 1.030 .753 4 3 7 65 65 VAL .608 1.519 1.095 4 3 7 66 66 GLY .456 .000 .456 4 0 4 67 67 TRP .223 .169 .186 4 10 14 68 68 GLU .360 1.358 1.040 4 5 9 69 69 ASN .260 .993 .726 4 4 8 70 70 PHE .242 .665 .550 4 7 11 71 71 VAL .486 .644 .559 4 3 7 72 72 LYS .479 1.526 1.182 4 5 9 73 73 ASP .228 .913 .665 4 4 8 74 74 ASN .776 1.497 1.192 4 4 8 75 75 ASN 1.158 1.320 1.242 4 4 8 76 76 LEU 1.567 1.834 1.706 4 4 8 77 77 GLU 1.122 1.646 1.437 4 5 9 78 78 ASP .689 1.691 1.291 4 4 8 79 79 GLY .703 .000 .703 4 0 4 80 80 LYS .469 1.688 1.296 4 5 9 81 81 TYR .494 1.164 .992 4 8 12 82 82 LEU .876 1.733 1.373 4 4 8 83 83 GLN 1.187 1.291 1.246 4 5 9 84 84 PHE 1.310 1.064 1.159 4 7 11 85 85 ILE 1.486 1.825 1.664 4 4 8 86 86 TYR 1.419 1.920 1.769 4 8 12 87 87 ASP 1.592 2.538 2.118 4 4 8 88 88 ARG 1.741 3.074 2.667 4 7 11 89 89 ASP 1.401 1.768 1.595 4 4 8 90 90 ARG 1.021 2.307 1.940 4 7 11 91 91 THR 1.235 1.548 1.378 4 3 7 92 92 PHE 1.043 1.718 1.508 4 7 11 93 93 TYR 1.118 4.986 4.122 4 8 12 94 94 VAL 1.030 1.359 1.182 4 3 7 95 95 ILE .822 1.542 1.236 4 4 8 96 96 ILE .490 1.812 1.327 4 4 8 97 97 TYR 1.591 1.942 1.833 4 8 12 98 98 GLY 1.293 .000 1.293 4 0 4 99 99 HIS 2.091 5.037 4.120 4 6 10 100 100 ASN 4.432 5.402 4.941 4 4 8 101 101 MET 4.681 8.318 6.749 4 4 8 102 102 CYS 3.853 2.831 3.481 3 2 5 ENDMDL Model RMS deviations: 1.8192 2.3681 2.1222 407 440 847 MODEL 13 1 1 MET 8.074 9.964 9.069 4 4 8 2 2 ALA 5.248 4.548 5.116 4 1 5 3 3 ASP 3.366 4.721 4.100 4 4 8 4 4 THR 2.484 2.009 2.292 4 3 7 5 5 GLY 1.278 .000 1.278 4 0 4 6 6 GLU 1.648 3.150 2.592 4 5 9 7 7 VAL 1.203 1.199 1.202 4 3 7 8 8 GLN 1.251 2.117 1.785 4 5 9 9 9 PHE 1.026 4.226 3.427 4 7 11 10 10 MET 1.143 1.527 1.349 4 4 8 11 11 LYS .944 1.175 1.078 4 5 9 12 12 PRO .914 1.014 .958 4 3 7 13 13 PHE .734 .947 .876 4 7 11 14 14 ILE .659 1.103 .908 4 4 8 15 15 SER .539 1.544 .994 4 2 6 16 16 GLU .638 1.245 1.021 4 5 9 17 17 LYS .656 .759 .715 4 5 9 18 18 SER .545 .847 .661 4 2 6 19 19 SER .444 1.083 .723 4 2 6 20 20 LYS .319 1.216 .931 4 5 9 21 21 SER .324 1.193 .738 4 2 6 22 22 LEU .428 .733 .600 4 4 8 23 23 GLU .233 1.271 .960 4 5 9 24 24 ILE .265 .764 .572 4 4 8 25 25 PRO .296 .303 .299 4 3 7 26 26 LEU .263 .826 .613 4 4 8 27 27 GLY .246 .000 .246 4 0 4 28 28 PHE .240 1.158 .935 4 7 11 29 29 ASN .304 1.147 .839 4 4 8 30 30 GLU .461 1.888 1.440 4 5 9 31 31 TYR .353 1.201 1.002 4 8 12 32 32 PHE .393 .866 .730 4 7 11 33 33 PRO .628 .775 .695 4 3 7 34 34 ALA .599 .482 .578 4 1 5 35 35 PRO .598 .769 .677 4 3 7 36 36 PHE .501 1.458 1.202 4 7 11 37 37 PRO .280 .243 .265 4 3 7 38 38 ILE .280 .550 .437 4 4 8 39 39 THR .333 1.178 .811 4 3 7 40 40 VAL .476 .660 .563 4 3 7 41 41 ASP .476 1.036 .806 4 4 8 42 42 LEU .629 1.285 1.012 4 4 8 43 43 LEU .432 1.193 .897 4 4 8 44 44 ASP .309 1.241 .905 4 4 8 45 45 TYR .582 1.898 1.586 4 8 12 46 46 SER 1.300 1.687 1.441 4 2 6 47 47 GLY .893 .000 .893 4 0 4 48 48 ARG .600 1.836 1.509 4 7 11 49 49 SER .612 .612 .612 4 2 6 50 50 TRP .483 .552 .533 4 10 14 51 51 THR .401 .340 .376 4 3 7 52 52 VAL .310 .650 .486 4 3 7 53 53 ARG .231 .876 .713 4 7 11 54 54 MET .217 .262 .241 4 4 8 55 55 LYS .379 1.292 .996 4 5 9 56 56 LYS .640 .902 .797 4 5 9 57 57 ARG .875 1.909 1.612 4 7 11 58 58 GLY 1.073 .000 1.073 4 0 4 59 59 GLU 1.070 2.370 1.905 4 5 9 60 60 LYS .862 3.754 2.856 4 5 9 61 61 VAL .691 .727 .707 4 3 7 62 62 PHE .553 1.392 1.159 4 7 11 63 63 LEU .799 .744 .772 4 4 8 64 64 THR .344 1.329 .908 4 3 7 65 65 VAL .574 .998 .784 4 3 7 66 66 GLY .662 .000 .662 4 0 4 67 67 TRP .500 .547 .534 4 10 14 68 68 GLU .640 1.406 1.132 4 5 9 69 69 ASN .713 1.259 1.023 4 4 8 70 70 PHE .924 1.025 .989 4 7 11 71 71 VAL 1.023 1.005 1.015 4 3 7 72 72 LYS 1.048 1.795 1.510 4 5 9 73 73 ASP 1.078 1.325 1.208 4 4 8 74 74 ASN 1.300 1.741 1.536 4 4 8 75 75 ASN 1.450 1.748 1.606 4 4 8 76 76 LEU 1.289 1.518 1.408 4 4 8 77 77 GLU .526 1.064 .867 4 5 9 78 78 ASP .723 1.045 .898 4 4 8 79 79 GLY .829 .000 .829 4 0 4 80 80 LYS .817 1.190 1.041 4 5 9 81 81 TYR .770 1.520 1.318 4 8 12 82 82 LEU .558 1.595 1.195 4 4 8 83 83 GLN .720 1.226 1.032 4 5 9 84 84 PHE .757 1.462 1.252 4 7 11 85 85 ILE .600 .699 .651 4 4 8 86 86 TYR .692 1.675 1.425 4 8 12 87 87 ASP .892 1.648 1.325 4 4 8 88 88 ARG .823 1.178 1.063 4 7 11 89 89 ASP .816 1.247 1.053 4 4 8 90 90 ARG .816 2.695 2.206 4 7 11 91 91 THR .695 1.379 1.045 4 3 7 92 92 PHE .758 1.101 .990 4 7 11 93 93 TYR .568 1.359 1.157 4 8 12 94 94 VAL .836 2.549 1.784 4 3 7 95 95 ILE .589 .879 .748 4 4 8 96 96 ILE 1.043 1.106 1.075 4 4 8 97 97 TYR .854 1.353 1.210 4 8 12 98 98 GLY 1.284 .000 1.284 4 0 4 99 99 HIS 1.181 4.745 3.750 4 6 10 100 100 ASN 1.200 2.701 2.090 4 4 8 101 101 MET 1.767 3.373 2.692 4 4 8 102 102 CYS 3.591 5.323 4.367 3 2 5 ENDMDL Model RMS deviations: 1.3275 1.9765 1.6959 407 440 847 MODEL 14 1 1 MET 3.818 2.330 3.163 4 4 8 2 2 ALA 4.718 5.844 4.963 4 1 5 3 3 ASP 3.720 5.549 4.724 4 4 8 4 4 THR 2.284 3.422 2.828 4 3 7 5 5 GLY .801 .000 .801 4 0 4 6 6 GLU .555 1.561 1.221 4 5 9 7 7 VAL .614 1.024 .815 4 3 7 8 8 GLN .716 1.880 1.480 4 5 9 9 9 PHE .675 1.477 1.246 4 7 11 10 10 MET .549 2.620 1.893 4 4 8 11 11 LYS .425 .900 .728 4 5 9 12 12 PRO .395 .381 .389 4 3 7 13 13 PHE .553 1.098 .938 4 7 11 14 14 ILE .548 .851 .716 4 4 8 15 15 SER .881 1.308 1.043 4 2 6 16 16 GLU .987 1.443 1.260 4 5 9 17 17 LYS .683 1.551 1.243 4 5 9 18 18 SER .489 .506 .495 4 2 6 19 19 SER .476 1.078 .734 4 2 6 20 20 LYS .214 2.960 2.211 4 5 9 21 21 SER .594 .890 .706 4 2 6 22 22 LEU .598 .634 .616 4 4 8 23 23 GLU .464 1.805 1.381 4 5 9 24 24 ILE .572 .904 .757 4 4 8 25 25 PRO .657 .764 .705 4 3 7 26 26 LEU .664 1.385 1.086 4 4 8 27 27 GLY .529 .000 .529 4 0 4 28 28 PHE .518 .972 .836 4 7 11 29 29 ASN .484 .755 .634 4 4 8 30 30 GLU .402 1.701 1.296 4 5 9 31 31 TYR .371 1.031 .869 4 8 12 32 32 PHE .501 1.014 .864 4 7 11 33 33 PRO .682 .738 .706 4 3 7 34 34 ALA .755 .646 .735 4 1 5 35 35 PRO .821 .868 .842 4 3 7 36 36 PHE .885 1.204 1.099 4 7 11 37 37 PRO .788 .679 .743 4 3 7 38 38 ILE .769 .957 .868 4 4 8 39 39 THR .490 .747 .613 4 3 7 40 40 VAL .274 .678 .490 4 3 7 41 41 ASP .431 1.523 1.119 4 4 8 42 42 LEU .563 .784 .682 4 4 8 43 43 LEU .623 1.645 1.244 4 4 8 44 44 ASP .894 1.234 1.078 4 4 8 45 45 TYR 2.026 3.475 3.069 4 8 12 46 46 SER 2.572 5.641 3.875 4 2 6 47 47 GLY 1.630 .000 1.630 4 0 4 48 48 ARG .902 4.905 3.950 4 7 11 49 49 SER .428 .610 .496 4 2 6 50 50 TRP .533 .711 .665 4 10 14 51 51 THR .403 .465 .431 4 3 7 52 52 VAL .349 1.331 .911 4 3 7 53 53 ARG .368 1.191 .976 4 7 11 54 54 MET .472 .419 .446 4 4 8 55 55 LYS .291 .926 .717 4 5 9 56 56 LYS .446 2.047 1.554 4 5 9 57 57 ARG .553 1.075 .920 4 7 11 58 58 GLY .680 .000 .680 4 0 4 59 59 GLU .618 1.367 1.099 4 5 9 60 60 LYS .694 1.838 1.446 4 5 9 61 61 VAL .455 .451 .453 4 3 7 62 62 PHE .376 1.441 1.171 4 7 11 63 63 LEU .385 .652 .535 4 4 8 64 64 THR .166 1.104 .734 4 3 7 65 65 VAL .225 1.533 1.018 4 3 7 66 66 GLY .387 .000 .387 4 0 4 67 67 TRP .443 .404 .415 4 10 14 68 68 GLU .342 .944 .740 4 5 9 69 69 ASN .331 .929 .698 4 4 8 70 70 PHE .268 .892 .730 4 7 11 71 71 VAL .312 .291 .303 4 3 7 72 72 LYS .436 1.382 1.070 4 5 9 73 73 ASP .389 .969 .738 4 4 8 74 74 ASN .649 1.027 .859 4 4 8 75 75 ASN 1.020 1.202 1.115 4 4 8 76 76 LEU 1.052 1.203 1.130 4 4 8 77 77 GLU .772 1.094 .964 4 5 9 78 78 ASP .802 1.728 1.347 4 4 8 79 79 GLY 1.011 .000 1.011 4 0 4 80 80 LYS .879 2.603 2.027 4 5 9 81 81 TYR .686 1.539 1.317 4 8 12 82 82 LEU .573 1.160 .915 4 4 8 83 83 GLN .554 .882 .754 4 5 9 84 84 PHE .509 .805 .712 4 7 11 85 85 ILE .565 .698 .635 4 4 8 86 86 TYR .520 1.820 1.516 4 8 12 87 87 ASP .777 2.380 1.770 4 4 8 88 88 ARG .581 1.002 .873 4 7 11 89 89 ASP .622 .998 .831 4 4 8 90 90 ARG .570 2.010 1.640 4 7 11 91 91 THR .535 1.437 1.024 4 3 7 92 92 PHE .546 1.003 .865 4 7 11 93 93 TYR .575 1.631 1.373 4 8 12 94 94 VAL .726 .801 .759 4 3 7 95 95 ILE .774 1.868 1.430 4 4 8 96 96 ILE .662 1.311 1.039 4 4 8 97 97 TYR 1.071 1.627 1.465 4 8 12 98 98 GLY 1.208 .000 1.208 4 0 4 99 99 HIS 3.643 2.753 3.140 4 6 10 100 100 ASN 4.702 7.672 6.363 4 4 8 101 101 MET 4.715 7.638 6.347 4 4 8 102 102 CYS 2.918 3.032 2.964 3 2 5 ENDMDL Model RMS deviations: 1.2868 2.0053 1.6984 407 440 847 MODEL 15 1 1 MET 5.811 4.001 4.988 4 4 8 2 2 ALA 6.244 7.725 6.567 4 1 5 3 3 ASP 3.717 4.620 4.193 4 4 8 4 4 THR 3.027 5.343 4.180 4 3 7 5 5 GLY 1.145 .000 1.145 4 0 4 6 6 GLU .731 2.300 1.782 4 5 9 7 7 VAL .736 .833 .779 4 3 7 8 8 GLN .778 2.025 1.596 4 5 9 9 9 PHE .620 1.366 1.152 4 7 11 10 10 MET .844 1.300 1.096 4 4 8 11 11 LYS .789 1.138 .998 4 5 9 12 12 PRO .753 1.203 .972 4 3 7 13 13 PHE .534 1.093 .929 4 7 11 14 14 ILE .326 .668 .526 4 4 8 15 15 SER .413 1.318 .832 4 2 6 16 16 GLU .493 1.651 1.274 4 5 9 17 17 LYS .407 1.166 .910 4 5 9 18 18 SER .267 1.281 .771 4 2 6 19 19 SER .414 1.023 .680 4 2 6 20 20 LYS .497 1.068 .862 4 5 9 21 21 SER .332 .433 .369 4 2 6 22 22 LEU .669 .820 .749 4 4 8 23 23 GLU .758 1.108 .968 4 5 9 24 24 ILE .654 .719 .687 4 4 8 25 25 PRO .712 .839 .769 4 3 7 26 26 LEU .430 .614 .530 4 4 8 27 27 GLY .156 .000 .156 4 0 4 28 28 PHE .221 1.327 1.067 4 7 11 29 29 ASN .215 2.408 1.710 4 4 8 30 30 GLU .710 2.085 1.625 4 5 9 31 31 TYR .843 1.692 1.465 4 8 12 32 32 PHE .823 1.366 1.197 4 7 11 33 33 PRO 1.158 1.337 1.238 4 3 7 34 34 ALA 1.082 1.004 1.067 4 1 5 35 35 PRO 1.083 1.453 1.255 4 3 7 36 36 PHE .795 1.231 1.093 4 7 11 37 37 PRO .420 .466 .441 4 3 7 38 38 ILE .443 .297 .377 4 4 8 39 39 THR .401 .701 .550 4 3 7 40 40 VAL .502 1.379 .979 4 3 7 41 41 ASP .462 .990 .772 4 4 8 42 42 LEU .598 .418 .516 4 4 8 43 43 LEU .699 1.727 1.317 4 4 8 44 44 ASP .717 1.690 1.298 4 4 8 45 45 TYR 2.205 2.854 2.655 4 8 12 46 46 SER 3.110 6.471 4.517 4 2 6 47 47 GLY 1.936 .000 1.936 4 0 4 48 48 ARG 1.647 4.616 3.814 4 7 11 49 49 SER 1.114 1.483 1.249 4 2 6 50 50 TRP .565 .366 .432 4 10 14 51 51 THR .373 .569 .467 4 3 7 52 52 VAL .182 .714 .487 4 3 7 53 53 ARG .216 1.886 1.510 4 7 11 54 54 MET .172 .210 .192 4 4 8 55 55 LYS .655 1.726 1.359 4 5 9 56 56 LYS .883 1.575 1.313 4 5 9 57 57 ARG 1.283 3.766 3.103 4 7 11 58 58 GLY 1.442 .000 1.442 4 0 4 59 59 GLU 1.264 1.920 1.660 4 5 9 60 60 LYS 1.070 1.911 1.593 4 5 9 61 61 VAL .840 .934 .882 4 3 7 62 62 PHE .774 1.690 1.427 4 7 11 63 63 LEU .763 .626 .698 4 4 8 64 64 THR .665 .844 .747 4 3 7 65 65 VAL .644 1.529 1.113 4 3 7 66 66 GLY .516 .000 .516 4 0 4 67 67 TRP .375 .301 .324 4 10 14 68 68 GLU .410 1.275 .989 4 5 9 69 69 ASN .446 .924 .726 4 4 8 70 70 PHE .233 .642 .531 4 7 11 71 71 VAL .285 .243 .268 4 3 7 72 72 LYS .581 2.072 1.592 4 5 9 73 73 ASP .697 1.228 .999 4 4 8 74 74 ASN .720 1.073 .914 4 4 8 75 75 ASN .816 1.130 .986 4 4 8 76 76 LEU .438 1.263 .945 4 4 8 77 77 GLU .451 1.771 1.354 4 5 9 78 78 ASP .661 1.383 1.084 4 4 8 79 79 GLY .773 .000 .773 4 0 4 80 80 LYS .801 1.369 1.152 4 5 9 81 81 TYR .844 1.507 1.323 4 8 12 82 82 LEU .792 1.362 1.114 4 4 8 83 83 GLN .745 .765 .756 4 5 9 84 84 PHE .781 1.747 1.471 4 7 11 85 85 ILE .754 1.557 1.223 4 4 8 86 86 TYR .822 1.165 1.063 4 8 12 87 87 ASP .695 2.213 1.640 4 4 8 88 88 ARG 1.012 1.836 1.587 4 7 11 89 89 ASP 1.059 1.056 1.058 4 4 8 90 90 ARG 1.242 2.228 1.929 4 7 11 91 91 THR .840 1.266 1.044 4 3 7 92 92 PHE .925 1.210 1.115 4 7 11 93 93 TYR .643 1.399 1.201 4 8 12 94 94 VAL .588 1.009 .796 4 3 7 95 95 ILE .515 1.063 .835 4 4 8 96 96 ILE .575 1.191 .935 4 4 8 97 97 TYR .650 1.312 1.135 4 8 12 98 98 GLY 1.137 .000 1.137 4 0 4 99 99 HIS 1.615 3.762 3.088 4 6 10 100 100 ASN 1.535 5.003 3.700 4 4 8 101 101 MET 2.320 3.710 3.094 4 4 8 102 102 CYS 3.786 4.701 4.176 3 2 5 ENDMDL Model RMS deviations: 1.3494 1.9666 1.6983 407 440 847 MODEL 16 1 1 MET 5.889 6.041 5.966 4 4 8 2 2 ALA 6.709 8.913 7.204 4 1 5 3 3 ASP 5.992 6.028 6.010 4 4 8 4 4 THR 2.864 4.078 3.437 4 3 7 5 5 GLY .934 .000 .934 4 0 4 6 6 GLU .696 1.492 1.205 4 5 9 7 7 VAL .442 .790 .616 4 3 7 8 8 GLN .337 2.051 1.545 4 5 9 9 9 PHE .286 1.552 1.250 4 7 11 10 10 MET .282 2.013 1.438 4 4 8 11 11 LYS .495 2.260 1.717 4 5 9 12 12 PRO .494 .366 .444 4 3 7 13 13 PHE .727 2.972 2.411 4 7 11 14 14 ILE .500 .985 .781 4 4 8 15 15 SER .490 1.008 .706 4 2 6 16 16 GLU .578 1.325 1.060 4 5 9 17 17 LYS .710 .964 .861 4 5 9 18 18 SER .738 .747 .741 4 2 6 19 19 SER .608 .865 .704 4 2 6 20 20 LYS .999 1.391 1.232 4 5 9 21 21 SER .918 1.107 .985 4 2 6 22 22 LEU .814 1.068 .950 4 4 8 23 23 GLU .873 2.357 1.851 4 5 9 24 24 ILE .858 .937 .898 4 4 8 25 25 PRO 1.041 1.118 1.074 4 3 7 26 26 LEU .953 1.365 1.177 4 4 8 27 27 GLY .933 .000 .933 4 0 4 28 28 PHE .927 1.786 1.531 4 7 11 29 29 ASN .729 .901 .820 4 4 8 30 30 GLU .536 3.130 2.360 4 5 9 31 31 TYR .606 1.343 1.151 4 8 12 32 32 PHE .542 1.038 .891 4 7 11 33 33 PRO .533 .632 .578 4 3 7 34 34 ALA .413 .377 .406 4 1 5 35 35 PRO .305 .305 .305 4 3 7 36 36 PHE .249 1.225 .989 4 7 11 37 37 PRO .189 .194 .191 4 3 7 38 38 ILE .202 .272 .239 4 4 8 39 39 THR .246 1.088 .736 4 3 7 40 40 VAL .353 1.333 .912 4 3 7 41 41 ASP .450 1.393 1.035 4 4 8 42 42 LEU .442 .502 .473 4 4 8 43 43 LEU .397 .965 .738 4 4 8 44 44 ASP .242 .983 .716 4 4 8 45 45 TYR .556 3.146 2.588 4 8 12 46 46 SER 1.521 2.629 1.961 4 2 6 47 47 GLY .766 .000 .766 4 0 4 48 48 ARG .295 2.762 2.211 4 7 11 49 49 SER .409 .468 .430 4 2 6 50 50 TRP .392 .526 .491 4 10 14 51 51 THR .488 1.631 1.130 4 3 7 52 52 VAL .400 .985 .712 4 3 7 53 53 ARG .434 1.290 1.062 4 7 11 54 54 MET .756 1.096 .941 4 4 8 55 55 LYS .962 1.743 1.449 4 5 9 56 56 LYS 1.279 2.426 1.999 4 5 9 57 57 ARG 1.664 2.853 2.488 4 7 11 58 58 GLY 2.003 .000 2.003 4 0 4 59 59 GLU 1.428 1.349 1.385 4 5 9 60 60 LYS .768 1.766 1.412 4 5 9 61 61 VAL .645 .747 .691 4 3 7 62 62 PHE .521 1.599 1.314 4 7 11 63 63 LEU .545 .595 .571 4 4 8 64 64 THR .211 1.263 .842 4 3 7 65 65 VAL .186 1.115 .743 4 3 7 66 66 GLY .205 .000 .205 4 0 4 67 67 TRP .296 .627 .553 4 10 14 68 68 GLU .203 1.117 .843 4 5 9 69 69 ASN .216 .698 .517 4 4 8 70 70 PHE .223 1.292 1.039 4 7 11 71 71 VAL .440 .280 .380 4 3 7 72 72 LYS .616 1.834 1.427 4 5 9 73 73 ASP .431 .760 .618 4 4 8 74 74 ASN .702 1.301 1.045 4 4 8 75 75 ASN .952 1.493 1.252 4 4 8 76 76 LEU .987 1.786 1.443 4 4 8 77 77 GLU 1.046 1.330 1.212 4 5 9 78 78 ASP 1.117 1.055 1.086 4 4 8 79 79 GLY 1.131 .000 1.131 4 0 4 80 80 LYS 1.188 .987 1.081 4 5 9 81 81 TYR 1.106 2.964 2.503 4 8 12 82 82 LEU .913 2.104 1.622 4 4 8 83 83 GLN .333 1.533 1.164 4 5 9 84 84 PHE .497 .964 .825 4 7 11 85 85 ILE .533 .921 .752 4 4 8 86 86 TYR .421 1.629 1.352 4 8 12 87 87 ASP .538 1.629 1.213 4 4 8 88 88 ARG .371 1.589 1.287 4 7 11 89 89 ASP .599 3.030 2.184 4 4 8 90 90 ARG .598 2.233 1.817 4 7 11 91 91 THR .371 1.261 .872 4 3 7 92 92 PHE .259 1.172 .948 4 7 11 93 93 TYR .297 .977 .816 4 8 12 94 94 VAL .402 .593 .493 4 3 7 95 95 ILE .296 .817 .614 4 4 8 96 96 ILE .555 1.626 1.215 4 4 8 97 97 TYR .753 1.342 1.179 4 8 12 98 98 GLY .942 .000 .942 4 0 4 99 99 HIS 2.389 2.746 2.609 4 6 10 100 100 ASN 4.151 6.990 5.749 4 4 8 101 101 MET 5.267 4.871 5.073 4 4 8 102 102 CYS 4.894 6.223 5.465 3 2 5 ENDMDL Model RMS deviations: 1.5383 2.0825 1.8412 407 440 847 MODEL 17 1 1 MET 8.920 10.976 10.001 4 4 8 2 2 ALA 6.272 7.279 6.486 4 1 5 3 3 ASP 4.124 5.794 5.029 4 4 8 4 4 THR 2.010 4.074 3.069 4 3 7 5 5 GLY .767 .000 .767 4 0 4 6 6 GLU 1.446 2.171 1.883 4 5 9 7 7 VAL 1.022 1.254 1.127 4 3 7 8 8 GLN 1.104 3.010 2.361 4 5 9 9 9 PHE .985 2.199 1.852 4 7 11 10 10 MET 1.187 1.870 1.566 4 4 8 11 11 LYS 1.180 1.914 1.629 4 5 9 12 12 PRO 1.300 1.540 1.408 4 3 7 13 13 PHE 1.218 1.854 1.651 4 7 11 14 14 ILE 1.306 1.320 1.313 4 4 8 15 15 SER 1.371 1.548 1.432 4 2 6 16 16 GLU 1.474 1.887 1.715 4 5 9 17 17 LYS .999 1.280 1.164 4 5 9 18 18 SER 1.415 2.128 1.687 4 2 6 19 19 SER 1.436 2.399 1.814 4 2 6 20 20 LYS 1.454 3.153 2.542 4 5 9 21 21 SER 1.052 .708 .951 4 2 6 22 22 LEU .688 1.091 .912 4 4 8 23 23 GLU .854 3.708 2.822 4 5 9 24 24 ILE .755 .614 .688 4 4 8 25 25 PRO .954 1.177 1.056 4 3 7 26 26 LEU 1.240 1.455 1.352 4 4 8 27 27 GLY 1.109 .000 1.109 4 0 4 28 28 PHE .796 1.519 1.304 4 7 11 29 29 ASN 1.039 2.808 2.117 4 4 8 30 30 GLU 1.181 1.964 1.662 4 5 9 31 31 TYR .931 1.543 1.369 4 8 12 32 32 PHE .860 .983 .940 4 7 11 33 33 PRO 1.013 1.142 1.070 4 3 7 34 34 ALA 1.013 .879 .988 4 1 5 35 35 PRO 1.065 1.196 1.123 4 3 7 36 36 PHE 1.048 1.245 1.177 4 7 11 37 37 PRO .919 .769 .858 4 3 7 38 38 ILE .968 1.424 1.217 4 4 8 39 39 THR 1.096 1.530 1.300 4 3 7 40 40 VAL .869 1.015 .934 4 3 7 41 41 ASP .975 3.442 2.529 4 4 8 42 42 LEU .846 .739 .795 4 4 8 43 43 LEU 1.152 1.405 1.285 4 4 8 44 44 ASP 1.304 1.779 1.560 4 4 8 45 45 TYR 1.128 5.416 4.470 4 8 12 46 46 SER .539 1.261 .850 4 2 6 47 47 GLY .863 .000 .863 4 0 4 48 48 ARG .761 3.746 3.023 4 7 11 49 49 SER 1.116 1.178 1.137 4 2 6 50 50 TRP .985 1.159 1.112 4 10 14 51 51 THR 1.072 1.522 1.284 4 3 7 52 52 VAL .811 .839 .823 4 3 7 53 53 ARG .657 1.247 1.071 4 7 11 54 54 MET .647 .679 .663 4 4 8 55 55 LYS .660 1.683 1.329 4 5 9 56 56 LYS .874 1.349 1.162 4 5 9 57 57 ARG .935 1.965 1.666 4 7 11 58 58 GLY 1.053 .000 1.053 4 0 4 59 59 GLU 1.396 2.057 1.794 4 5 9 60 60 LYS 1.100 2.066 1.706 4 5 9 61 61 VAL .867 .949 .903 4 3 7 62 62 PHE .625 4.218 3.386 4 7 11 63 63 LEU .507 .916 .740 4 4 8 64 64 THR .481 1.311 .932 4 3 7 65 65 VAL .699 1.171 .931 4 3 7 66 66 GLY .733 .000 .733 4 0 4 67 67 TRP .627 .596 .605 4 10 14 68 68 GLU .964 1.696 1.418 4 5 9 69 69 ASN 1.022 1.191 1.110 4 4 8 70 70 PHE 1.042 1.496 1.349 4 7 11 71 71 VAL 1.024 1.003 1.015 4 3 7 72 72 LYS 1.099 1.372 1.258 4 5 9 73 73 ASP 1.255 1.469 1.366 4 4 8 74 74 ASN .965 1.483 1.251 4 4 8 75 75 ASN 1.100 .816 .968 4 4 8 76 76 LEU 1.151 2.090 1.687 4 4 8 77 77 GLU 1.186 1.887 1.613 4 5 9 78 78 ASP 1.666 1.846 1.758 4 4 8 79 79 GLY 1.878 .000 1.878 4 0 4 80 80 LYS 1.606 2.273 2.004 4 5 9 81 81 TYR 1.168 1.269 1.236 4 8 12 82 82 LEU .662 1.658 1.263 4 4 8 83 83 GLN .623 1.040 .879 4 5 9 84 84 PHE .526 .909 .791 4 7 11 85 85 ILE .487 1.033 .807 4 4 8 86 86 TYR .660 2.474 2.056 4 8 12 87 87 ASP .723 1.764 1.348 4 4 8 88 88 ARG 1.119 2.367 2.005 4 7 11 89 89 ASP 1.016 3.435 2.533 4 4 8 90 90 ARG .885 1.650 1.421 4 7 11 91 91 THR .619 1.280 .960 4 3 7 92 92 PHE .851 1.176 1.070 4 7 11 93 93 TYR .489 1.546 1.294 4 8 12 94 94 VAL .883 1.181 1.021 4 3 7 95 95 ILE 1.240 1.561 1.410 4 4 8 96 96 ILE 1.465 1.649 1.560 4 4 8 97 97 TYR 1.713 1.908 1.846 4 8 12 98 98 GLY 2.063 .000 2.063 4 0 4 99 99 HIS 2.100 3.245 2.843 4 6 10 100 100 ASN 5.716 6.812 6.288 4 4 8 101 101 MET 9.346 8.448 8.908 4 4 8 102 102 CYS 13.284 14.268 13.686 3 2 5 ENDMDL Model RMS deviations: 2.2236 2.7294 2.4992 407 440 847 MODEL 18 1 1 MET 8.947 11.519 10.314 4 4 8 2 2 ALA 6.698 8.202 7.025 4 1 5 3 3 ASP 4.858 6.393 5.678 4 4 8 4 4 THR 2.620 3.639 3.098 4 3 7 5 5 GLY 1.074 .000 1.074 4 0 4 6 6 GLU 2.426 2.085 2.243 4 5 9 7 7 VAL 2.121 2.915 2.492 4 3 7 8 8 GLN 1.627 1.646 1.638 4 5 9 9 9 PHE 1.244 1.290 1.273 4 7 11 10 10 MET 1.048 2.052 1.630 4 4 8 11 11 LYS .871 .743 .802 4 5 9 12 12 PRO .745 1.159 .945 4 3 7 13 13 PHE .807 1.880 1.577 4 7 11 14 14 ILE .415 .974 .748 4 4 8 15 15 SER .364 .561 .440 4 2 6 16 16 GLU .310 1.421 1.079 4 5 9 17 17 LYS .477 .679 .598 4 5 9 18 18 SER .370 1.725 1.041 4 2 6 19 19 SER .299 .559 .405 4 2 6 20 20 LYS .328 1.106 .853 4 5 9 21 21 SER .347 .593 .444 4 2 6 22 22 LEU .493 .653 .578 4 4 8 23 23 GLU .445 1.658 1.271 4 5 9 24 24 ILE .442 .536 .491 4 4 8 25 25 PRO .345 .537 .437 4 3 7 26 26 LEU .255 .290 .273 4 4 8 27 27 GLY .461 .000 .461 4 0 4 28 28 PHE .533 1.917 1.563 4 7 11 29 29 ASN .563 2.162 1.579 4 4 8 30 30 GLU .745 1.921 1.516 4 5 9 31 31 TYR .794 1.670 1.438 4 8 12 32 32 PHE .897 1.169 1.078 4 7 11 33 33 PRO 1.118 1.183 1.146 4 3 7 34 34 ALA 1.098 1.095 1.097 4 1 5 35 35 PRO 1.136 1.376 1.245 4 3 7 36 36 PHE .963 1.548 1.365 4 7 11 37 37 PRO .868 .862 .865 4 3 7 38 38 ILE 1.018 .761 .899 4 4 8 39 39 THR .778 1.205 .984 4 3 7 40 40 VAL .867 1.586 1.228 4 3 7 41 41 ASP .811 1.824 1.412 4 4 8 42 42 LEU .725 .661 .694 4 4 8 43 43 LEU .887 2.096 1.609 4 4 8 44 44 ASP .800 1.902 1.459 4 4 8 45 45 TYR 1.230 2.356 2.050 4 8 12 46 46 SER 1.455 3.832 2.511 4 2 6 47 47 GLY 1.540 .000 1.540 4 0 4 48 48 ARG .883 2.286 1.900 4 7 11 49 49 SER .859 .864 .861 4 2 6 50 50 TRP .603 1.510 1.316 4 10 14 51 51 THR .519 .489 .506 4 3 7 52 52 VAL .361 .680 .522 4 3 7 53 53 ARG .393 1.155 .952 4 7 11 54 54 MET .521 .868 .716 4 4 8 55 55 LYS .474 1.263 .993 4 5 9 56 56 LYS .671 1.227 1.018 4 5 9 57 57 ARG .873 1.764 1.502 4 7 11 58 58 GLY .554 .000 .554 4 0 4 59 59 GLU .682 1.829 1.437 4 5 9 60 60 LYS .911 1.658 1.377 4 5 9 61 61 VAL .827 1.826 1.349 4 3 7 62 62 PHE .622 1.339 1.132 4 7 11 63 63 LEU .410 .489 .451 4 4 8 64 64 THR .372 .808 .599 4 3 7 65 65 VAL .287 1.044 .717 4 3 7 66 66 GLY .225 .000 .225 4 0 4 67 67 TRP .234 .315 .294 4 10 14 68 68 GLU .279 1.160 .884 4 5 9 69 69 ASN .357 .943 .713 4 4 8 70 70 PHE .515 1.291 1.076 4 7 11 71 71 VAL .612 .566 .593 4 3 7 72 72 LYS .523 .969 .802 4 5 9 73 73 ASP .662 1.082 .897 4 4 8 74 74 ASN .835 1.269 1.074 4 4 8 75 75 ASN .878 1.809 1.422 4 4 8 76 76 LEU .970 1.170 1.075 4 4 8 77 77 GLU .489 1.568 1.214 4 5 9 78 78 ASP 1.134 3.364 2.510 4 4 8 79 79 GLY 1.174 .000 1.174 4 0 4 80 80 LYS 1.095 1.421 1.286 4 5 9 81 81 TYR 1.143 1.483 1.379 4 8 12 82 82 LEU .973 1.644 1.351 4 4 8 83 83 GLN .992 2.172 1.749 4 5 9 84 84 PHE .998 .869 .918 4 7 11 85 85 ILE 1.097 1.128 1.112 4 4 8 86 86 TYR 1.290 3.372 2.852 4 8 12 87 87 ASP 1.588 1.630 1.609 4 4 8 88 88 ARG 1.437 2.217 1.970 4 7 11 89 89 ASP 1.331 1.639 1.493 4 4 8 90 90 ARG 1.111 2.642 2.211 4 7 11 91 91 THR 1.153 2.017 1.582 4 3 7 92 92 PHE .743 1.553 1.318 4 7 11 93 93 TYR .929 1.577 1.395 4 8 12 94 94 VAL .991 1.616 1.296 4 3 7 95 95 ILE .975 1.380 1.195 4 4 8 96 96 ILE 1.015 1.728 1.417 4 4 8 97 97 TYR .927 2.312 1.962 4 8 12 98 98 GLY 1.167 .000 1.167 4 0 4 99 99 HIS 3.720 5.749 5.037 4 6 10 100 100 ASN 4.578 6.382 5.554 4 4 8 101 101 MET 5.180 9.119 7.416 4 4 8 102 102 CYS 3.145 1.599 2.638 3 2 5 ENDMDL Model RMS deviations: 1.7239 2.4327 2.1219 407 440 847 MODEL 19 1 1 MET 4.602 3.783 4.212 4 4 8 2 2 ALA 4.208 6.043 4.634 4 1 5 3 3 ASP 3.287 5.309 4.415 4 4 8 4 4 THR 1.289 2.007 1.636 4 3 7 5 5 GLY .979 .000 .979 4 0 4 6 6 GLU 1.036 1.515 1.324 4 5 9 7 7 VAL 1.018 1.550 1.274 4 3 7 8 8 GLN 1.263 1.510 1.405 4 5 9 9 9 PHE 1.008 1.475 1.324 4 7 11 10 10 MET .933 1.291 1.126 4 4 8 11 11 LYS .840 1.318 1.131 4 5 9 12 12 PRO .779 .848 .809 4 3 7 13 13 PHE .710 1.277 1.105 4 7 11 14 14 ILE .373 .491 .436 4 4 8 15 15 SER .565 1.209 .837 4 2 6 16 16 GLU .459 1.390 1.080 4 5 9 17 17 LYS .462 1.597 1.230 4 5 9 18 18 SER .788 1.233 .960 4 2 6 19 19 SER .394 1.075 .699 4 2 6 20 20 LYS .595 .956 .816 4 5 9 21 21 SER .993 .864 .952 4 2 6 22 22 LEU .597 .651 .624 4 4 8 23 23 GLU .852 3.064 2.354 4 5 9 24 24 ILE .466 .716 .604 4 4 8 25 25 PRO .747 1.119 .925 4 3 7 26 26 LEU .553 .542 .547 4 4 8 27 27 GLY .717 .000 .717 4 0 4 28 28 PHE .716 1.998 1.651 4 7 11 29 29 ASN .545 .954 .777 4 4 8 30 30 GLU .482 1.112 .889 4 5 9 31 31 TYR .751 1.729 1.477 4 8 12 32 32 PHE .696 1.310 1.126 4 7 11 33 33 PRO .666 .655 .661 4 3 7 34 34 ALA .603 .690 .621 4 1 5 35 35 PRO .585 .724 .649 4 3 7 36 36 PHE .462 1.256 1.040 4 7 11 37 37 PRO .406 .453 .427 4 3 7 38 38 ILE .405 .428 .417 4 4 8 39 39 THR .409 .806 .612 4 3 7 40 40 VAL .413 .876 .653 4 3 7 41 41 ASP .441 .991 .767 4 4 8 42 42 LEU .573 1.435 1.092 4 4 8 43 43 LEU .823 .787 .805 4 4 8 44 44 ASP 1.081 1.518 1.318 4 4 8 45 45 TYR 1.505 1.936 1.804 4 8 12 46 46 SER 1.588 2.863 2.101 4 2 6 47 47 GLY 1.144 .000 1.144 4 0 4 48 48 ARG .897 2.448 2.027 4 7 11 49 49 SER .741 .623 .703 4 2 6 50 50 TRP .512 1.287 1.122 4 10 14 51 51 THR .257 .511 .387 4 3 7 52 52 VAL .218 .683 .477 4 3 7 53 53 ARG .313 1.098 .896 4 7 11 54 54 MET .247 .478 .381 4 4 8 55 55 LYS .246 1.534 1.155 4 5 9 56 56 LYS .269 .632 .504 4 5 9 57 57 ARG .310 2.510 2.011 4 7 11 58 58 GLY .492 .000 .492 4 0 4 59 59 GLU .807 1.523 1.256 4 5 9 60 60 LYS .559 2.607 1.978 4 5 9 61 61 VAL .399 .582 .486 4 3 7 62 62 PHE .163 1.769 1.414 4 7 11 63 63 LEU .403 .481 .444 4 4 8 64 64 THR .498 .750 .619 4 3 7 65 65 VAL .733 1.109 .913 4 3 7 66 66 GLY .794 .000 .794 4 0 4 67 67 TRP .646 .783 .747 4 10 14 68 68 GLU .318 1.397 1.063 4 5 9 69 69 ASN .278 .514 .413 4 4 8 70 70 PHE .354 1.021 .842 4 7 11 71 71 VAL .224 .878 .599 4 3 7 72 72 LYS .358 .971 .762 4 5 9 73 73 ASP .576 1.022 .830 4 4 8 74 74 ASN .531 1.244 .956 4 4 8 75 75 ASN .615 3.338 2.400 4 4 8 76 76 LEU .411 1.758 1.277 4 4 8 77 77 GLU .332 1.549 1.176 4 5 9 78 78 ASP .366 1.261 .928 4 4 8 79 79 GLY .336 .000 .336 4 0 4 80 80 LYS .299 1.455 1.103 4 5 9 81 81 TYR .622 1.294 1.116 4 8 12 82 82 LEU .724 1.112 .938 4 4 8 83 83 GLN .729 1.049 .920 4 5 9 84 84 PHE .623 1.344 1.136 4 7 11 85 85 ILE .592 .747 .674 4 4 8 86 86 TYR .662 1.527 1.304 4 8 12 87 87 ASP .564 1.736 1.291 4 4 8 88 88 ARG .456 1.641 1.338 4 7 11 89 89 ASP .436 .842 .670 4 4 8 90 90 ARG .456 2.759 2.218 4 7 11 91 91 THR .459 1.544 1.069 4 3 7 92 92 PHE .495 1.022 .868 4 7 11 93 93 TYR .530 .971 .850 4 8 12 94 94 VAL .530 .695 .606 4 3 7 95 95 ILE .682 .896 .796 4 4 8 96 96 ILE .605 .927 .783 4 4 8 97 97 TYR .773 2.139 1.802 4 8 12 98 98 GLY 2.388 .000 2.388 4 0 4 99 99 HIS 2.422 6.070 4.945 4 6 10 100 100 ASN 1.136 2.595 2.003 4 4 8 101 101 MET 1.688 4.195 3.197 4 4 8 102 102 CYS 2.409 3.033 2.676 3 2 5 ENDMDL Model RMS deviations: 1.0473 1.8021 1.4880 407 440 847 MODEL 20 1 1 MET 3.958 4.947 4.480 4 4 8 2 2 ALA 1.880 1.972 1.899 4 1 5 3 3 ASP 1.501 3.391 2.622 4 4 8 4 4 THR 3.574 4.935 4.212 4 3 7 5 5 GLY 2.527 .000 2.527 4 0 4 6 6 GLU 2.432 3.603 3.137 4 5 9 7 7 VAL 1.900 1.904 1.901 4 3 7 8 8 GLN 1.063 2.369 1.903 4 5 9 9 9 PHE .724 .808 .779 4 7 11 10 10 MET .405 1.940 1.402 4 4 8 11 11 LYS .422 .622 .543 4 5 9 12 12 PRO .451 .474 .461 4 3 7 13 13 PHE .618 1.159 .997 4 7 11 14 14 ILE .501 .944 .756 4 4 8 15 15 SER .512 .749 .602 4 2 6 16 16 GLU .718 1.441 1.176 4 5 9 17 17 LYS .579 .900 .774 4 5 9 18 18 SER .666 .907 .755 4 2 6 19 19 SER .596 1.122 .811 4 2 6 20 20 LYS .586 2.793 2.118 4 5 9 21 21 SER .360 .574 .443 4 2 6 22 22 LEU .222 .727 .537 4 4 8 23 23 GLU .099 1.719 1.283 4 5 9 24 24 ILE .359 .559 .470 4 4 8 25 25 PRO .536 .666 .595 4 3 7 26 26 LEU .459 .617 .544 4 4 8 27 27 GLY .422 .000 .422 4 0 4 28 28 PHE .624 1.040 .911 4 7 11 29 29 ASN .660 1.092 .903 4 4 8 30 30 GLU .479 1.952 1.490 4 5 9 31 31 TYR .591 1.526 1.292 4 8 12 32 32 PHE .503 1.066 .903 4 7 11 33 33 PRO .455 .479 .465 4 3 7 34 34 ALA .422 .429 .423 4 1 5 35 35 PRO .395 .371 .385 4 3 7 36 36 PHE .413 3.554 2.846 4 7 11 37 37 PRO .418 .425 .421 4 3 7 38 38 ILE .445 .469 .457 4 4 8 39 39 THR .499 .911 .706 4 3 7 40 40 VAL .478 .889 .685 4 3 7 41 41 ASP .474 1.034 .804 4 4 8 42 42 LEU .412 .592 .510 4 4 8 43 43 LEU .360 1.000 .751 4 4 8 44 44 ASP .306 1.085 .797 4 4 8 45 45 TYR .763 3.038 2.520 4 8 12 46 46 SER .755 2.022 1.320 4 2 6 47 47 GLY .470 .000 .470 4 0 4 48 48 ARG .371 2.568 2.061 4 7 11 49 49 SER .530 .571 .544 4 2 6 50 50 TRP .512 .750 .691 4 10 14 51 51 THR .635 .620 .628 4 3 7 52 52 VAL .602 .918 .754 4 3 7 53 53 ARG .672 1.167 1.015 4 7 11 54 54 MET .682 .531 .611 4 4 8 55 55 LYS .287 2.531 1.896 4 5 9 56 56 LYS .270 1.233 .936 4 5 9 57 57 ARG .253 2.343 1.875 4 7 11 58 58 GLY .223 .000 .223 4 0 4 59 59 GLU .185 .990 .748 4 5 9 60 60 LYS .169 .960 .725 4 5 9 61 61 VAL .123 .344 .244 4 3 7 62 62 PHE .203 2.413 1.929 4 7 11 63 63 LEU .171 .546 .404 4 4 8 64 64 THR .158 1.316 .870 4 3 7 65 65 VAL .142 1.150 .761 4 3 7 66 66 GLY .223 .000 .223 4 0 4 67 67 TRP .261 .304 .292 4 10 14 68 68 GLU .190 1.558 1.168 4 5 9 69 69 ASN .276 .888 .658 4 4 8 70 70 PHE .542 1.255 1.054 4 7 11 71 71 VAL .571 .701 .630 4 3 7 72 72 LYS .310 1.400 1.064 4 5 9 73 73 ASP .544 1.167 .910 4 4 8 74 74 ASN 1.024 2.164 1.693 4 4 8 75 75 ASN 1.084 1.351 1.225 4 4 8 76 76 LEU 1.135 1.600 1.387 4 4 8 77 77 GLU .610 1.521 1.204 4 5 9 78 78 ASP .524 1.259 .964 4 4 8 79 79 GLY .375 .000 .375 4 0 4 80 80 LYS .355 1.662 1.261 4 5 9 81 81 TYR .346 1.297 1.078 4 8 12 82 82 LEU .228 1.696 1.210 4 4 8 83 83 GLN .128 1.126 .843 4 5 9 84 84 PHE .247 .780 .640 4 7 11 85 85 ILE .375 .685 .552 4 4 8 86 86 TYR .663 4.155 3.414 4 8 12 87 87 ASP 1.080 1.559 1.341 4 4 8 88 88 ARG .813 2.841 2.318 4 7 11 89 89 ASP .405 .904 .701 4 4 8 90 90 ARG .483 3.176 2.551 4 7 11 91 91 THR .440 1.140 .817 4 3 7 92 92 PHE .623 1.019 .895 4 7 11 93 93 TYR .672 4.042 3.323 4 8 12 94 94 VAL .527 .773 .644 4 3 7 95 95 ILE .360 1.316 .964 4 4 8 96 96 ILE .508 1.115 .866 4 4 8 97 97 TYR .569 1.961 1.635 4 8 12 98 98 GLY 1.855 .000 1.855 4 0 4 99 99 HIS .985 3.151 2.519 4 6 10 100 100 ASN 2.124 4.136 3.288 4 4 8 101 101 MET 1.705 2.175 1.954 4 4 8 102 102 CYS 3.517 6.386 4.872 3 2 5 ENDMDL Model RMS deviations: .9719 1.9880 1.5833 407 440 847 ALL MODELS 1 1 MET 7.002 8.143 7.594 80 80 160 2 2 ALA 5.792 6.785 6.004 80 20 100 3 3 ASP 4.094 5.562 4.884 80 80 160 4 4 THR 2.441 3.858 3.128 80 60 140 5 5 GLY 1.193 .000 1.193 80 0 80 6 6 GLU 1.276 1.992 1.711 80 100 180 7 7 VAL 1.088 1.469 1.265 80 60 140 8 8 GLN 1.009 1.842 1.529 80 100 180 9 9 PHE .827 2.062 1.719 80 140 220 10 10 MET .839 1.808 1.409 80 80 160 11 11 LYS .692 1.429 1.161 80 100 180 12 12 PRO .697 .892 .786 80 60 140 13 13 PHE .696 1.752 1.459 80 140 220 14 14 ILE .615 1.247 .983 80 80 160 15 15 SER .661 1.060 .816 80 40 120 16 16 GLU .731 1.534 1.243 80 100 180 17 17 LYS .672 1.479 1.190 80 100 180 18 18 SER .732 1.154 .895 80 40 120 19 19 SER .655 1.142 .849 80 40 120 20 20 LYS .761 2.345 1.820 80 100 180 21 21 SER .732 .974 .821 80 40 120 22 22 LEU .588 .931 .778 80 80 160 23 23 GLU .687 2.087 1.622 80 100 180 24 24 ILE .660 .862 .768 80 80 160 25 25 PRO .910 1.107 .999 80 60 140 26 26 LEU .951 1.262 1.117 80 80 160 27 27 GLY 1.072 .000 1.072 80 0 80 28 28 PHE .906 1.583 1.376 80 140 220 29 29 ASN .848 1.584 1.271 80 80 160 30 30 GLU .952 2.072 1.670 80 100 180 31 31 TYR 1.000 1.605 1.432 80 160 240 32 32 PHE .895 1.257 1.139 80 140 220 33 33 PRO .943 1.042 .987 80 60 140 34 34 ALA .870 .830 .862 80 20 100 35 35 PRO .882 1.055 .960 80 60 140 36 36 PHE .822 1.885 1.583 80 140 220 37 37 PRO .706 .643 .680 80 60 140 38 38 ILE .787 .905 .848 80 80 160 39 39 THR .725 1.112 .911 80 60 140 40 40 VAL .682 1.113 .892 80 60 140 41 41 ASP .686 1.718 1.308 80 80 160 42 42 LEU .710 .936 .831 80 80 160 43 43 LEU .839 1.396 1.151 80 80 160 44 44 ASP 1.005 1.914 1.529 80 80 160 45 45 TYR 1.614 2.848 2.505 80 160 240 46 46 SER 1.792 3.281 2.394 80 40 120 47 47 GLY 1.316 .000 1.316 80 0 80 48 48 ARG 1.117 2.977 2.469 80 140 220 49 49 SER .987 1.117 1.032 80 40 120 50 50 TRP .696 1.051 .963 80 200 280 51 51 THR .634 .948 .784 80 60 140 52 52 VAL .518 1.134 .839 80 60 140 53 53 ARG .509 1.575 1.294 80 140 220 54 54 MET .558 .726 .647 80 80 160 55 55 LYS .622 1.793 1.400 80 100 180 56 56 LYS .764 1.539 1.255 80 100 180 57 57 ARG .875 2.235 1.860 80 140 220 58 58 GLY 1.007 .000 1.007 80 0 80 59 59 GLU .920 1.767 1.453 80 100 180 60 60 LYS .725 2.164 1.684 80 100 180 61 61 VAL .604 .988 .792 80 60 140 62 62 PHE .517 2.247 1.820 80 140 220 63 63 LEU .528 .904 .740 80 80 160 64 64 THR .503 1.174 .857 80 60 140 65 65 VAL .564 1.341 .976 80 60 140 66 66 GLY .549 .000 .549 80 0 80 67 67 TRP .469 .516 .503 80 200 280 68 68 GLU .494 1.451 1.131 80 100 180 69 69 ASN .510 .906 .735 80 80 160 70 70 PHE .550 1.109 .944 80 140 220 71 71 VAL .588 .621 .602 80 60 140 72 72 LYS .631 2.008 1.555 80 100 180 73 73 ASP .691 1.134 .939 80 80 160 74 74 ASN .870 1.481 1.214 80 80 160 75 75 ASN 1.018 1.752 1.433 80 80 160 76 76 LEU 1.045 1.585 1.342 80 80 160 77 77 GLU .756 1.704 1.367 80 100 180 78 78 ASP .864 1.928 1.494 80 80 160 79 79 GLY .913 .000 .913 80 0 80 80 80 LYS .838 1.887 1.513 80 100 180 81 81 TYR .796 1.671 1.439 80 160 240 82 82 LEU .689 1.442 1.130 80 80 160 83 83 GLN .719 1.368 1.127 80 100 180 84 84 PHE .759 1.498 1.280 80 140 220 85 85 ILE .775 1.139 .974 80 80 160 86 86 TYR .781 2.062 1.743 80 160 240 87 87 ASP .992 1.820 1.466 80 80 160 88 88 ARG 1.079 2.202 1.873 80 140 220 89 89 ASP .951 1.764 1.417 80 80 160 90 90 ARG .981 2.789 2.302 80 140 220 91 91 THR .765 1.429 1.100 80 60 140 92 92 PHE .722 1.203 1.054 80 140 220 93 93 TYR .681 2.049 1.719 80 160 240 94 94 VAL .735 1.206 .966 80 60 140 95 95 ILE .722 1.327 1.068 80 80 160 96 96 ILE .814 1.368 1.126 80 80 160 97 97 TYR 1.078 1.688 1.512 80 160 240 98 98 GLY 1.566 .000 1.566 80 0 80 99 99 HIS 2.341 4.501 3.788 80 120 200 100 100 ASN 3.223 5.075 4.251 80 80 160 101 101 MET 4.531 5.652 5.122 80 80 160 102 102 CYS 5.843 6.865 6.272 60 40 100 ENDMDL Overall RMS deviation: 1.5206 2.1766 1.8900 8140 8800 16940