MODEL 1 1 1 GLU 8.182 7.145 7.623 4 5 9 2 2 ALA 8.323 9.227 8.512 4 1 5 3 3 GLU 8.148 11.400 10.085 4 5 9 4 4 VAL 4.889 4.410 4.690 4 3 7 5 5 HIS 2.199 5.366 4.383 4 6 10 6 6 ASN .738 3.363 2.435 4 4 8 7 7 GLN .895 1.381 1.189 4 5 9 8 8 LEU .706 .711 .709 4 4 8 9 9 GLU .713 1.031 .904 4 5 9 10 10 ILE .797 .691 .746 4 4 8 11 11 LYS .864 1.372 1.174 4 5 9 12 12 PHE .797 .979 .917 4 7 11 13 13 ARG .718 1.426 1.217 4 7 11 14 14 LEU .762 1.273 1.049 4 4 8 15 15 THR .738 .949 .835 4 3 7 16 16 ASP 1.140 2.291 1.809 4 4 8 17 17 GLY 1.186 .000 1.186 4 0 4 18 18 SER 1.181 1.367 1.246 4 2 6 19 19 ASP 1.151 1.428 1.297 4 4 8 20 20 ILE 1.091 1.018 1.055 4 4 8 21 21 GLY 1.092 .000 1.092 4 0 4 22 22 PRO 1.012 1.017 1.014 4 3 7 23 23 LYS .910 1.341 1.169 4 5 9 24 24 ALA .889 .915 .894 4 1 5 25 25 PHE .752 .975 .900 4 7 11 26 26 PRO .740 .931 .827 4 3 7 27 27 ASP .643 1.850 1.385 4 4 8 28 28 ALA .909 1.018 .932 4 1 5 29 29 THR .819 .832 .824 4 3 7 30 30 THR .822 1.143 .973 4 3 7 31 31 VAL .475 .433 .457 4 3 7 32 32 SER .505 .790 .615 4 2 6 33 33 ALA .633 .765 .662 4 1 5 34 34 LEU .479 .356 .422 4 4 8 35 35 LYS .494 .781 .669 4 5 9 36 36 GLU .833 1.277 1.102 4 5 9 37 37 THR .787 .798 .792 4 3 7 38 38 VAL .755 .734 .746 4 3 7 39 39 ILE .913 1.414 1.190 4 4 8 40 40 SER 1.202 1.147 1.184 4 2 6 41 41 GLU 1.193 1.526 1.388 4 5 9 42 42 TRP 1.626 1.756 1.720 4 10 14 43 43 PRO 1.981 1.767 1.893 4 3 7 44 44 ARG 2.396 2.327 2.352 4 7 11 45 45 GLU 2.202 2.776 2.537 4 5 9 46 46 LYS 2.387 3.461 3.031 4 5 9 47 47 GLU 2.693 1.866 2.271 4 5 9 48 48 ASN 2.924 5.144 4.184 4 4 8 49 49 GLY 1.920 .000 1.920 4 0 4 50 50 PRO 1.554 1.564 1.558 4 3 7 51 51 LYS 1.497 2.679 2.232 4 5 9 52 52 THR 1.240 1.733 1.472 4 3 7 53 53 VAL .800 .952 .868 4 3 7 54 54 LYS .953 4.454 3.380 4 5 9 55 55 GLU .957 2.154 1.728 4 5 9 56 56 VAL .956 1.417 1.176 4 3 7 57 57 LYS .478 1.757 1.348 4 5 9 58 58 LEU .419 .581 .507 4 4 8 59 59 ILE .294 .715 .547 4 4 8 60 60 SER .320 .572 .421 4 2 6 61 61 ALA .410 .388 .406 4 1 5 62 62 GLY .537 .000 .537 4 0 4 63 63 LYS .513 1.092 .883 4 5 9 64 64 VAL .644 1.534 1.116 4 3 7 65 65 LEU .834 .817 .825 4 4 8 66 66 GLU .626 1.518 1.206 4 5 9 67 67 ASN 1.014 1.052 1.033 4 4 8 68 68 SER 1.176 1.132 1.162 4 2 6 69 69 LYS .976 1.266 1.146 4 5 9 70 70 THR .873 .746 .821 4 3 7 71 71 VAL .844 .816 .832 4 3 7 72 72 LYS .905 1.223 1.093 4 5 9 73 73 ASP .910 1.321 1.134 4 4 8 74 74 TYR .936 1.495 1.335 4 8 12 75 75 ARG 1.208 2.758 2.317 4 7 11 76 76 SER 2.161 3.589 2.721 4 2 6 77 77 PRO 3.073 1.626 2.555 4 3 7 78 78 VAL 4.106 7.144 5.613 4 3 7 79 79 SER 1.710 2.709 2.096 4 2 6 80 80 ASN 1.074 4.317 3.146 4 4 8 81 81 LEU 1.648 3.926 3.011 4 4 8 82 82 ALA 1.110 1.652 1.237 4 1 5 83 83 GLY 1.856 .000 1.856 4 0 4 84 84 ALA 1.942 2.543 2.077 4 1 5 85 85 VAL 1.201 2.079 1.636 4 3 7 86 86 THR .719 .720 .719 4 3 7 87 87 THR .613 .784 .692 4 3 7 88 88 MET .529 .894 .734 4 4 8 89 89 HIS .544 1.848 1.472 4 6 10 90 90 VAL .699 .677 .690 4 3 7 91 91 ILE .764 1.157 .981 4 4 8 92 92 ILE 1.144 1.905 1.571 4 4 8 93 93 GLN .598 1.286 1.038 4 5 9 94 94 ALA .482 1.045 .636 4 1 5 95 95 PRO .419 1.089 .780 4 3 7 96 96 VAL 1.261 1.316 1.285 4 3 7 97 97 THR 2.263 3.107 2.658 4 3 7 98 98 GLU 3.361 6.035 5.026 4 5 9 99 99 LYS 4.565 3.770 4.142 4 5 9 100 100 GLU 6.959 8.063 7.592 4 5 9 101 101 LYS 8.804 10.112 9.642 3 5 8 ENDMDL Model RMS deviations: 2.2712 3.1127 2.7090 403 374 777 MODEL 2 1 1 GLU 7.819 9.196 8.611 4 5 9 2 2 ALA 6.469 8.199 6.850 4 1 5 3 3 GLU 6.122 9.924 8.448 4 5 9 4 4 VAL 3.183 3.359 3.259 4 3 7 5 5 HIS 1.639 5.043 4.042 4 6 10 6 6 ASN 1.219 3.041 2.317 4 4 8 7 7 GLN 1.200 2.539 2.055 4 5 9 8 8 LEU .890 .901 .896 4 4 8 9 9 GLU .945 1.538 1.308 4 5 9 10 10 ILE .901 .522 .736 4 4 8 11 11 LYS .883 1.190 1.064 4 5 9 12 12 PHE .901 1.083 1.021 4 7 11 13 13 ARG .719 1.336 1.151 4 7 11 14 14 LEU .889 1.614 1.303 4 4 8 15 15 THR .835 1.468 1.150 4 3 7 16 16 ASP 1.205 1.252 1.229 4 4 8 17 17 GLY 1.244 .000 1.244 4 0 4 18 18 SER 1.283 1.439 1.337 4 2 6 19 19 ASP 1.576 1.867 1.728 4 4 8 20 20 ILE 1.629 1.722 1.676 4 4 8 21 21 GLY 1.795 .000 1.795 4 0 4 22 22 PRO 1.647 1.712 1.676 4 3 7 23 23 LYS 1.392 2.042 1.783 4 5 9 24 24 ALA 1.288 1.427 1.317 4 1 5 25 25 PHE .926 1.146 1.071 4 7 11 26 26 PRO .835 .909 .867 4 3 7 27 27 ASP .754 1.173 .986 4 4 8 28 28 ALA .792 .747 .783 4 1 5 29 29 THR .833 .985 .901 4 3 7 30 30 THR .984 1.265 1.113 4 3 7 31 31 VAL .894 .734 .829 4 3 7 32 32 SER 1.146 1.493 1.272 4 2 6 33 33 ALA 1.087 1.095 1.089 4 1 5 34 34 LEU 1.074 .981 1.028 4 4 8 35 35 LYS 1.155 1.115 1.133 4 5 9 36 36 GLU 1.235 1.153 1.190 4 5 9 37 37 THR 1.188 1.004 1.113 4 3 7 38 38 VAL 1.462 1.524 1.489 4 3 7 39 39 ILE 1.752 2.107 1.938 4 4 8 40 40 SER 1.919 1.617 1.824 4 2 6 41 41 GLU 1.855 2.009 1.942 4 5 9 42 42 TRP 2.020 1.432 1.622 4 10 14 43 43 PRO 2.682 2.575 2.637 4 3 7 44 44 ARG 3.372 6.027 5.221 4 7 11 45 45 GLU 3.849 4.184 4.038 4 5 9 46 46 LYS 3.427 4.512 4.065 4 5 9 47 47 GLU 2.797 5.628 4.591 4 5 9 48 48 ASN 2.087 3.776 3.051 4 4 8 49 49 GLY 1.322 .000 1.322 4 0 4 50 50 PRO 1.263 1.791 1.512 4 3 7 51 51 LYS 1.781 3.432 2.821 4 5 9 52 52 THR 1.288 1.543 1.403 4 3 7 53 53 VAL 2.154 2.862 2.482 4 3 7 54 54 LYS 2.246 2.513 2.398 4 5 9 55 55 GLU 1.376 1.671 1.547 4 5 9 56 56 VAL .712 .919 .807 4 3 7 57 57 LYS .390 .816 .662 4 5 9 58 58 LEU .296 .460 .387 4 4 8 59 59 ILE .517 .462 .490 4 4 8 60 60 SER .843 1.772 1.233 4 2 6 61 61 ALA .813 1.006 .855 4 1 5 62 62 GLY .429 .000 .429 4 0 4 63 63 LYS .474 1.353 1.057 4 5 9 64 64 VAL .319 1.010 .704 4 3 7 65 65 LEU .324 1.318 .959 4 4 8 66 66 GLU .952 1.777 1.469 4 5 9 67 67 ASN 1.682 1.534 1.609 4 4 8 68 68 SER 1.860 2.384 2.049 4 2 6 69 69 LYS 1.323 1.143 1.226 4 5 9 70 70 THR .773 .876 .818 4 3 7 71 71 VAL .379 .670 .524 4 3 7 72 72 LYS .453 1.745 1.336 4 5 9 73 73 ASP .728 1.096 .930 4 4 8 74 74 TYR .550 1.233 1.056 4 8 12 75 75 ARG .652 1.431 1.208 4 7 11 76 76 SER 1.122 2.563 1.741 4 2 6 77 77 PRO 1.443 1.703 1.559 4 3 7 78 78 VAL 1.639 2.267 1.934 4 3 7 79 79 SER 2.654 4.409 3.343 4 2 6 80 80 ASN 2.259 2.113 2.187 4 4 8 81 81 LEU 1.724 3.538 2.783 4 4 8 82 82 ALA 1.846 2.967 2.118 4 1 5 83 83 GLY 1.410 .000 1.410 4 0 4 84 84 ALA 1.047 1.171 1.073 4 1 5 85 85 VAL .872 .946 .904 4 3 7 86 86 THR .516 .340 .449 4 3 7 87 87 THR .407 .546 .471 4 3 7 88 88 MET .254 .548 .427 4 4 8 89 89 HIS .350 1.085 .869 4 6 10 90 90 VAL .431 .561 .491 4 3 7 91 91 ILE .455 .875 .697 4 4 8 92 92 ILE .732 1.241 1.018 4 4 8 93 93 GLN 1.005 1.158 1.093 4 5 9 94 94 ALA 1.192 1.045 1.164 4 1 5 95 95 PRO 1.311 1.292 1.303 4 3 7 96 96 VAL 1.438 2.714 2.083 4 3 7 97 97 THR 1.439 2.662 2.054 4 3 7 98 98 GLU 3.024 5.273 4.417 4 5 9 99 99 LYS 5.065 5.328 5.213 4 5 9 100 100 GLU 9.998 11.117 10.634 4 5 9 101 101 LYS 12.550 11.398 11.843 3 5 8 ENDMDL Model RMS deviations: 2.4270 3.3604 2.9138 403 374 777 MODEL 3 1 1 GLU 8.658 12.223 10.785 4 5 9 2 2 ALA 5.525 5.855 5.592 4 1 5 3 3 GLU 4.884 8.146 6.889 4 5 9 4 4 VAL 3.149 2.814 3.010 4 3 7 5 5 HIS 1.762 5.373 4.309 4 6 10 6 6 ASN .902 3.791 2.755 4 4 8 7 7 GLN .670 1.300 1.067 4 5 9 8 8 LEU .284 .728 .552 4 4 8 9 9 GLU .337 .960 .750 4 5 9 10 10 ILE .402 .791 .627 4 4 8 11 11 LYS .613 .822 .736 4 5 9 12 12 PHE .603 1.296 1.096 4 7 11 13 13 ARG .881 .986 .949 4 7 11 14 14 LEU 1.022 .873 .950 4 4 8 15 15 THR 1.240 1.280 1.258 4 3 7 16 16 ASP 1.326 1.586 1.462 4 4 8 17 17 GLY 1.468 .000 1.468 4 0 4 18 18 SER 1.037 1.016 1.030 4 2 6 19 19 ASP .772 1.097 .949 4 4 8 20 20 ILE .504 .461 .483 4 4 8 21 21 GLY .477 .000 .477 4 0 4 22 22 PRO .498 .690 .588 4 3 7 23 23 LYS .408 1.034 .817 4 5 9 24 24 ALA .699 .824 .726 4 1 5 25 25 PHE .811 .906 .873 4 7 11 26 26 PRO .658 .440 .575 4 3 7 27 27 ASP .836 1.752 1.372 4 4 8 28 28 ALA .532 .365 .503 4 1 5 29 29 THR .421 .686 .551 4 3 7 30 30 THR .371 .441 .402 4 3 7 31 31 VAL .626 .916 .764 4 3 7 32 32 SER .939 1.159 1.018 4 2 6 33 33 ALA .663 .801 .693 4 1 5 34 34 LEU .366 .939 .713 4 4 8 35 35 LYS .335 .718 .580 4 5 9 36 36 GLU .353 .940 .739 4 5 9 37 37 THR .210 .281 .243 4 3 7 38 38 VAL .222 .980 .663 4 3 7 39 39 ILE .343 .346 .345 4 4 8 40 40 SER .466 .441 .458 4 2 6 41 41 GLU .632 1.277 1.041 4 5 9 42 42 TRP .434 .592 .551 4 10 14 43 43 PRO .850 .699 .789 4 3 7 44 44 ARG 1.359 2.904 2.457 4 7 11 45 45 GLU 1.448 2.237 1.926 4 5 9 46 46 LYS 1.290 1.560 1.446 4 5 9 47 47 GLU 1.046 1.973 1.628 4 5 9 48 48 ASN .906 1.793 1.421 4 4 8 49 49 GLY .375 .000 .375 4 0 4 50 50 PRO .458 .627 .537 4 3 7 51 51 LYS .624 2.087 1.610 4 5 9 52 52 THR .641 .482 .578 4 3 7 53 53 VAL .693 .818 .749 4 3 7 54 54 LYS .655 1.380 1.117 4 5 9 55 55 GLU .708 1.041 .909 4 5 9 56 56 VAL .493 1.214 .878 4 3 7 57 57 LYS .405 .850 .689 4 5 9 58 58 LEU .695 .695 .695 4 4 8 59 59 ILE .811 .999 .910 4 4 8 60 60 SER .996 1.054 1.016 4 2 6 61 61 ALA 1.247 1.339 1.266 4 1 5 62 62 GLY 1.109 .000 1.109 4 0 4 63 63 LYS .903 1.814 1.480 4 5 9 64 64 VAL .646 .853 .742 4 3 7 65 65 LEU .720 .956 .846 4 4 8 66 66 GLU 1.149 2.510 2.021 4 5 9 67 67 ASN .986 2.488 1.892 4 4 8 68 68 SER .681 .786 .718 4 2 6 69 69 LYS .684 1.731 1.368 4 5 9 70 70 THR .673 .976 .817 4 3 7 71 71 VAL .755 .773 .763 4 3 7 72 72 LYS .975 1.361 1.205 4 5 9 73 73 ASP .830 1.266 1.070 4 4 8 74 74 TYR .454 1.694 1.408 4 8 12 75 75 ARG .664 1.253 1.077 4 7 11 76 76 SER 1.688 2.350 1.934 4 2 6 77 77 PRO 2.083 .927 1.687 4 3 7 78 78 VAL 3.860 5.327 4.547 4 3 7 79 79 SER 1.992 4.093 2.868 4 2 6 80 80 ASN 1.802 4.094 3.163 4 4 8 81 81 LEU 1.743 2.828 2.349 4 4 8 82 82 ALA 2.423 4.150 2.853 4 1 5 83 83 GLY 1.964 .000 1.964 4 0 4 84 84 ALA 1.996 2.823 2.187 4 1 5 85 85 VAL 1.381 .927 1.208 4 3 7 86 86 THR .969 1.194 1.072 4 3 7 87 87 THR .825 .822 .823 4 3 7 88 88 MET .760 1.271 1.047 4 4 8 89 89 HIS .590 2.502 1.974 4 6 10 90 90 VAL .570 .736 .646 4 3 7 91 91 ILE .428 .985 .760 4 4 8 92 92 ILE .368 .804 .625 4 4 8 93 93 GLN .355 1.529 1.164 4 5 9 94 94 ALA .624 .863 .678 4 1 5 95 95 PRO .787 .653 .732 4 3 7 96 96 VAL .872 1.675 1.280 4 3 7 97 97 THR 2.119 2.620 2.347 4 3 7 98 98 GLU 3.371 5.874 4.921 4 5 9 99 99 LYS 4.933 8.421 7.086 4 5 9 100 100 GLU 4.346 3.185 3.746 4 5 9 101 101 LYS 5.323 8.370 7.377 3 5 8 ENDMDL Model RMS deviations: 1.7775 2.8878 2.3776 403 374 777 MODEL 4 1 1 GLU 4.395 6.344 5.563 4 5 9 2 2 ALA 3.688 2.721 3.516 4 1 5 3 3 GLU 3.543 5.685 4.851 4 5 9 4 4 VAL 2.653 1.657 2.280 4 3 7 5 5 HIS 2.682 6.025 4.965 4 6 10 6 6 ASN .879 1.504 1.232 4 4 8 7 7 GLN .543 1.313 1.043 4 5 9 8 8 LEU .418 .757 .611 4 4 8 9 9 GLU .307 .746 .592 4 5 9 10 10 ILE .383 .395 .389 4 4 8 11 11 LYS .409 .974 .776 4 5 9 12 12 PHE .605 1.198 1.023 4 7 11 13 13 ARG .764 1.311 1.143 4 7 11 14 14 LEU .888 1.181 1.045 4 4 8 15 15 THR 1.070 1.849 1.456 4 3 7 16 16 ASP 1.190 1.275 1.234 4 4 8 17 17 GLY 1.129 .000 1.129 4 0 4 18 18 SER .935 .979 .950 4 2 6 19 19 ASP .811 1.189 1.018 4 4 8 20 20 ILE .635 .945 .805 4 4 8 21 21 GLY .594 .000 .594 4 0 4 22 22 PRO .501 .502 .501 4 3 7 23 23 LYS .445 1.910 1.454 4 5 9 24 24 ALA .464 .486 .469 4 1 5 25 25 PHE .481 .792 .695 4 7 11 26 26 PRO .634 .750 .686 4 3 7 27 27 ASP .816 1.366 1.125 4 4 8 28 28 ALA .944 1.131 .984 4 1 5 29 29 THR .714 .698 .707 4 3 7 30 30 THR .629 .601 .617 4 3 7 31 31 VAL .605 .531 .574 4 3 7 32 32 SER .729 .535 .671 4 2 6 33 33 ALA .848 .800 .839 4 1 5 34 34 LEU .895 1.057 .979 4 4 8 35 35 LYS .923 2.010 1.619 4 5 9 36 36 GLU .645 1.200 .992 4 5 9 37 37 THR .380 .474 .423 4 3 7 38 38 VAL .230 .288 .256 4 3 7 39 39 ILE .435 1.103 .838 4 4 8 40 40 SER .620 .602 .614 4 2 6 41 41 GLU .629 .842 .755 4 5 9 42 42 TRP .614 .528 .554 4 10 14 43 43 PRO .863 .825 .847 4 3 7 44 44 ARG 1.201 3.093 2.572 4 7 11 45 45 GLU 1.486 3.054 2.482 4 5 9 46 46 LYS 1.359 1.118 1.231 4 5 9 47 47 GLU 1.848 1.985 1.926 4 5 9 48 48 ASN 2.643 4.687 3.804 4 4 8 49 49 GLY 1.293 .000 1.293 4 0 4 50 50 PRO .548 .447 .507 4 3 7 51 51 LYS .891 2.413 1.894 4 5 9 52 52 THR .850 .813 .834 4 3 7 53 53 VAL 1.108 1.665 1.375 4 3 7 54 54 LYS .819 1.069 .966 4 5 9 55 55 GLU .504 1.043 .847 4 5 9 56 56 VAL .375 1.021 .726 4 3 7 57 57 LYS .327 1.132 .871 4 5 9 58 58 LEU .533 .622 .579 4 4 8 59 59 ILE .848 .935 .893 4 4 8 60 60 SER 1.217 1.720 1.405 4 2 6 61 61 ALA 1.608 1.624 1.611 4 1 5 62 62 GLY 1.500 .000 1.500 4 0 4 63 63 LYS 1.231 1.823 1.587 4 5 9 64 64 VAL 1.013 1.750 1.378 4 3 7 65 65 LEU .786 1.355 1.107 4 4 8 66 66 GLU .693 1.637 1.304 4 5 9 67 67 ASN .787 .978 .888 4 4 8 68 68 SER .663 .955 .773 4 2 6 69 69 LYS .603 2.072 1.596 4 5 9 70 70 THR .634 .960 .791 4 3 7 71 71 VAL .724 .820 .767 4 3 7 72 72 LYS .579 1.426 1.131 4 5 9 73 73 ASP .614 .879 .758 4 4 8 74 74 TYR .743 1.260 1.115 4 8 12 75 75 ARG 1.117 2.040 1.761 4 7 11 76 76 SER 1.745 1.511 1.671 4 2 6 77 77 PRO 2.873 3.161 3.000 4 3 7 78 78 VAL 4.700 4.957 4.812 4 3 7 79 79 SER 4.360 6.695 5.255 4 2 6 80 80 ASN 4.035 5.431 4.784 4 4 8 81 81 LEU 2.759 4.493 3.728 4 4 8 82 82 ALA 2.078 3.076 2.313 4 1 5 83 83 GLY .959 .000 .959 4 0 4 84 84 ALA .361 .394 .368 4 1 5 85 85 VAL .226 .472 .353 4 3 7 86 86 THR .409 .250 .350 4 3 7 87 87 THR .552 .903 .723 4 3 7 88 88 MET .468 .723 .609 4 4 8 89 89 HIS .526 1.618 1.297 4 6 10 90 90 VAL .387 .469 .424 4 3 7 91 91 ILE .256 .642 .489 4 4 8 92 92 ILE .485 .434 .460 4 4 8 93 93 GLN .709 1.444 1.175 4 5 9 94 94 ALA .812 .804 .810 4 1 5 95 95 PRO .996 .936 .971 4 3 7 96 96 VAL 1.874 2.246 2.042 4 3 7 97 97 THR 2.881 4.969 3.915 4 3 7 98 98 GLU 1.857 5.028 3.947 4 5 9 99 99 LYS 1.607 2.908 2.418 4 5 9 100 100 GLU 2.478 6.004 4.770 4 5 9 101 101 LYS 2.748 5.564 4.710 3 5 8 ENDMDL Model RMS deviations: 1.5158 2.4460 2.0178 403 374 777 MODEL 5 1 1 GLU 4.887 8.707 7.262 4 5 9 2 2 ALA 3.359 2.225 3.164 4 1 5 3 3 GLU 4.429 6.079 5.408 4 5 9 4 4 VAL 3.761 5.342 4.507 4 3 7 5 5 HIS 4.117 7.601 6.438 4 6 10 6 6 ASN 1.331 3.179 2.437 4 4 8 7 7 GLN .907 1.798 1.470 4 5 9 8 8 LEU .516 .864 .711 4 4 8 9 9 GLU .312 .824 .649 4 5 9 10 10 ILE .357 .385 .371 4 4 8 11 11 LYS .669 .755 .718 4 5 9 12 12 PHE .901 1.022 .979 4 7 11 13 13 ARG 1.148 1.711 1.530 4 7 11 14 14 LEU 1.353 1.731 1.554 4 4 8 15 15 THR 1.658 1.941 1.785 4 3 7 16 16 ASP 1.889 2.341 2.127 4 4 8 17 17 GLY 1.798 .000 1.798 4 0 4 18 18 SER 1.673 1.887 1.747 4 2 6 19 19 ASP 1.273 1.542 1.414 4 4 8 20 20 ILE 1.015 1.066 1.041 4 4 8 21 21 GLY .896 .000 .896 4 0 4 22 22 PRO .607 .478 .555 4 3 7 23 23 LYS .499 2.190 1.666 4 5 9 24 24 ALA .598 .724 .625 4 1 5 25 25 PHE .399 .702 .610 4 7 11 26 26 PRO .521 .659 .584 4 3 7 27 27 ASP .645 1.517 1.165 4 4 8 28 28 ALA .756 .947 .798 4 1 5 29 29 THR .507 .520 .512 4 3 7 30 30 THR .332 .295 .316 4 3 7 31 31 VAL .258 .323 .287 4 3 7 32 32 SER .304 .640 .445 4 2 6 33 33 ALA .246 .281 .253 4 1 5 34 34 LEU .236 .528 .409 4 4 8 35 35 LYS .307 .985 .762 4 5 9 36 36 GLU .329 1.022 .793 4 5 9 37 37 THR .272 .335 .300 4 3 7 38 38 VAL .548 .834 .685 4 3 7 39 39 ILE .725 .503 .624 4 4 8 40 40 SER 1.039 .961 1.013 4 2 6 41 41 GLU 1.007 1.916 1.578 4 5 9 42 42 TRP .839 .962 .928 4 10 14 43 43 PRO .686 .730 .705 4 3 7 44 44 ARG .493 2.876 2.313 4 7 11 45 45 GLU 1.030 2.815 2.208 4 5 9 46 46 LYS 1.429 3.012 2.438 4 5 9 47 47 GLU 1.558 3.091 2.527 4 5 9 48 48 ASN 2.207 4.225 3.371 4 4 8 49 49 GLY 1.037 .000 1.037 4 0 4 50 50 PRO .904 1.217 1.050 4 3 7 51 51 LYS 1.255 1.295 1.277 4 5 9 52 52 THR 1.030 1.113 1.067 4 3 7 53 53 VAL .884 .984 .928 4 3 7 54 54 LYS 1.149 2.495 2.011 4 5 9 55 55 GLU 1.209 1.836 1.588 4 5 9 56 56 VAL 1.029 .867 .963 4 3 7 57 57 LYS 1.128 3.081 2.417 4 5 9 58 58 LEU .552 .798 .686 4 4 8 59 59 ILE .580 .834 .719 4 4 8 60 60 SER .990 1.563 1.211 4 2 6 61 61 ALA 1.527 1.646 1.552 4 1 5 62 62 GLY 1.388 .000 1.388 4 0 4 63 63 LYS .893 2.448 1.919 4 5 9 64 64 VAL .553 .812 .677 4 3 7 65 65 LEU .592 1.466 1.118 4 4 8 66 66 GLU .567 1.808 1.400 4 5 9 67 67 ASN .537 1.634 1.216 4 4 8 68 68 SER .201 .570 .368 4 2 6 69 69 LYS .361 1.618 1.230 4 5 9 70 70 THR .366 1.126 .788 4 3 7 71 71 VAL .576 .531 .557 4 3 7 72 72 LYS .769 1.479 1.216 4 5 9 73 73 ASP .732 1.277 1.040 4 4 8 74 74 TYR .694 1.443 1.244 4 8 12 75 75 ARG .421 5.013 4.007 4 7 11 76 76 SER .814 1.940 1.302 4 2 6 77 77 PRO 1.839 1.647 1.760 4 3 7 78 78 VAL 2.659 4.235 3.424 4 3 7 79 79 SER 3.518 2.249 3.153 4 2 6 80 80 ASN 5.416 7.621 6.611 4 4 8 81 81 LEU 3.824 6.906 5.582 4 4 8 82 82 ALA 1.711 1.439 1.660 4 1 5 83 83 GLY .974 .000 .974 4 0 4 84 84 ALA 1.123 1.401 1.184 4 1 5 85 85 VAL .725 .629 .686 4 3 7 86 86 THR .389 .317 .360 4 3 7 87 87 THR .455 .570 .507 4 3 7 88 88 MET .585 1.191 .938 4 4 8 89 89 HIS .731 2.496 1.988 4 6 10 90 90 VAL 1.036 1.057 1.045 4 3 7 91 91 ILE 1.382 2.360 1.934 4 4 8 92 92 ILE 1.372 .953 1.182 4 4 8 93 93 GLN 1.300 2.899 2.328 4 5 9 94 94 ALA .999 .571 .929 4 1 5 95 95 PRO .939 1.086 1.005 4 3 7 96 96 VAL 1.444 1.993 1.701 4 3 7 97 97 THR 3.269 3.977 3.590 4 3 7 98 98 GLU 4.488 7.823 6.554 4 5 9 99 99 LYS 4.226 8.307 6.802 4 5 9 100 100 GLU 2.203 3.148 2.768 4 5 9 101 101 LYS 3.248 4.737 4.241 3 5 8 ENDMDL Model RMS deviations: 1.7092 3.0316 2.4370 403 374 777 MODEL 6 1 1 GLU 11.249 11.225 11.236 4 5 9 2 2 ALA 9.693 10.645 9.891 4 1 5 3 3 GLU 7.440 11.761 10.072 4 5 9 4 4 VAL 4.188 1.537 3.322 4 3 7 5 5 HIS 2.217 6.132 4.953 4 6 10 6 6 ASN .838 3.510 2.552 4 4 8 7 7 GLN .789 .901 .853 4 5 9 8 8 LEU .654 .663 .658 4 4 8 9 9 GLU .756 1.322 1.107 4 5 9 10 10 ILE .654 .487 .576 4 4 8 11 11 LYS .690 1.469 1.188 4 5 9 12 12 PHE .706 1.022 .919 4 7 11 13 13 ARG .893 1.526 1.331 4 7 11 14 14 LEU 1.102 1.740 1.456 4 4 8 15 15 THR 1.301 1.567 1.421 4 3 7 16 16 ASP 1.446 1.969 1.727 4 4 8 17 17 GLY 1.282 .000 1.282 4 0 4 18 18 SER 1.146 1.280 1.192 4 2 6 19 19 ASP 1.150 1.486 1.328 4 4 8 20 20 ILE 1.016 1.447 1.250 4 4 8 21 21 GLY 1.090 .000 1.090 4 0 4 22 22 PRO 1.072 1.174 1.117 4 3 7 23 23 LYS .898 .827 .859 4 5 9 24 24 ALA .863 .980 .888 4 1 5 25 25 PHE .622 .775 .723 4 7 11 26 26 PRO .595 .614 .603 4 3 7 27 27 ASP .576 2.109 1.546 4 4 8 28 28 ALA .633 .624 .631 4 1 5 29 29 THR .711 .634 .679 4 3 7 30 30 THR .846 .826 .838 4 3 7 31 31 VAL .973 1.160 1.057 4 3 7 32 32 SER 1.045 1.308 1.139 4 2 6 33 33 ALA 1.268 1.533 1.325 4 1 5 34 34 LEU 1.319 1.610 1.472 4 4 8 35 35 LYS 1.316 .999 1.151 4 5 9 36 36 GLU 1.273 1.319 1.299 4 5 9 37 37 THR 1.161 1.201 1.179 4 3 7 38 38 VAL 1.032 1.250 1.130 4 3 7 39 39 ILE 1.095 1.053 1.075 4 4 8 40 40 SER 1.287 1.259 1.277 4 2 6 41 41 GLU 1.250 1.852 1.612 4 5 9 42 42 TRP 1.088 .773 .874 4 10 14 43 43 PRO 1.036 1.101 1.065 4 3 7 44 44 ARG 1.470 5.476 4.458 4 7 11 45 45 GLU 1.466 3.655 2.894 4 5 9 46 46 LYS .830 2.419 1.886 4 5 9 47 47 GLU 1.550 2.803 2.331 4 5 9 48 48 ASN 1.736 3.093 2.508 4 4 8 49 49 GLY 1.198 .000 1.198 4 0 4 50 50 PRO .551 .588 .567 4 3 7 51 51 LYS .852 1.999 1.595 4 5 9 52 52 THR .943 1.348 1.134 4 3 7 53 53 VAL 1.247 1.522 1.372 4 3 7 54 54 LYS 1.335 2.687 2.192 4 5 9 55 55 GLU .970 1.478 1.277 4 5 9 56 56 VAL .780 1.000 .881 4 3 7 57 57 LYS .614 1.875 1.456 4 5 9 58 58 LEU .563 .726 .650 4 4 8 59 59 ILE .489 .866 .703 4 4 8 60 60 SER .355 1.049 .672 4 2 6 61 61 ALA .767 .756 .765 4 1 5 62 62 GLY .844 .000 .844 4 0 4 63 63 LYS .574 1.189 .965 4 5 9 64 64 VAL .552 .825 .682 4 3 7 65 65 LEU .548 .794 .682 4 4 8 66 66 GLU .534 1.195 .959 4 5 9 67 67 ASN .561 1.420 1.079 4 4 8 68 68 SER .775 1.013 .861 4 2 6 69 69 LYS .626 1.473 1.175 4 5 9 70 70 THR .393 .424 .407 4 3 7 71 71 VAL .471 .557 .510 4 3 7 72 72 LYS .360 1.464 1.117 4 5 9 73 73 ASP .421 1.235 .923 4 4 8 74 74 TYR .584 1.333 1.140 4 8 12 75 75 ARG .599 2.423 1.967 4 7 11 76 76 SER 1.133 1.680 1.340 4 2 6 77 77 PRO 1.472 1.754 1.599 4 3 7 78 78 VAL 2.492 4.583 3.543 4 3 7 79 79 SER 3.404 4.750 3.905 4 2 6 80 80 ASN 3.110 4.423 3.823 4 4 8 81 81 LEU 2.503 3.673 3.143 4 4 8 82 82 ALA 2.693 4.422 3.117 4 1 5 83 83 GLY 1.429 .000 1.429 4 0 4 84 84 ALA .887 1.224 .964 4 1 5 85 85 VAL .340 .923 .657 4 3 7 86 86 THR .505 .240 .413 4 3 7 87 87 THR .559 .990 .774 4 3 7 88 88 MET .411 .689 .567 4 4 8 89 89 HIS .634 1.516 1.241 4 6 10 90 90 VAL .679 .762 .716 4 3 7 91 91 ILE .681 .822 .755 4 4 8 92 92 ILE .925 .845 .886 4 4 8 93 93 GLN 1.208 2.143 1.789 4 5 9 94 94 ALA 1.645 1.303 1.583 4 1 5 95 95 PRO 2.011 1.763 1.909 4 3 7 96 96 VAL 2.428 3.519 2.946 4 3 7 97 97 THR 1.810 2.169 1.972 4 3 7 98 98 GLU 2.463 5.975 4.747 4 5 9 99 99 LYS 2.613 3.324 3.029 4 5 9 100 100 GLU 3.945 5.685 4.987 4 5 9 101 101 LYS 4.460 7.012 6.180 3 5 8 ENDMDL Model RMS deviations: 2.1680 3.0904 2.6523 403 374 777 MODEL 7 1 1 GLU 2.130 3.170 2.756 4 5 9 2 2 ALA 2.903 3.673 3.072 4 1 5 3 3 GLU 3.233 5.210 4.441 4 5 9 4 4 VAL 3.129 3.076 3.106 4 3 7 5 5 HIS 2.250 4.265 3.597 4 6 10 6 6 ASN 1.253 2.695 2.102 4 4 8 7 7 GLN 1.033 1.875 1.558 4 5 9 8 8 LEU .685 .995 .854 4 4 8 9 9 GLU .436 .893 .726 4 5 9 10 10 ILE .412 .365 .389 4 4 8 11 11 LYS .416 1.343 1.039 4 5 9 12 12 PHE .555 .778 .705 4 7 11 13 13 ARG .381 .987 .820 4 7 11 14 14 LEU .570 1.749 1.301 4 4 8 15 15 THR .850 1.217 1.024 4 3 7 16 16 ASP 1.607 2.071 1.854 4 4 8 17 17 GLY 1.732 .000 1.732 4 0 4 18 18 SER 1.454 1.490 1.466 4 2 6 19 19 ASP 1.319 3.255 2.483 4 4 8 20 20 ILE .984 1.154 1.072 4 4 8 21 21 GLY .789 .000 .789 4 0 4 22 22 PRO .529 .450 .497 4 3 7 23 23 LYS .522 2.077 1.587 4 5 9 24 24 ALA .688 .765 .704 4 1 5 25 25 PHE .645 .768 .726 4 7 11 26 26 PRO .787 .886 .831 4 3 7 27 27 ASP .852 2.363 1.776 4 4 8 28 28 ALA .956 1.067 .979 4 1 5 29 29 THR .821 .796 .810 4 3 7 30 30 THR .673 .959 .808 4 3 7 31 31 VAL .359 .216 .306 4 3 7 32 32 SER .732 .745 .736 4 2 6 33 33 ALA .788 .875 .806 4 1 5 34 34 LEU .748 .621 .687 4 4 8 35 35 LYS .770 2.451 1.897 4 5 9 36 36 GLU .755 1.053 .932 4 5 9 37 37 THR .564 .470 .526 4 3 7 38 38 VAL .676 .641 .662 4 3 7 39 39 ILE .918 1.187 1.061 4 4 8 40 40 SER .922 .881 .909 4 2 6 41 41 GLU .914 .876 .893 4 5 9 42 42 TRP 1.300 1.281 1.286 4 10 14 43 43 PRO 1.798 1.655 1.738 4 3 7 44 44 ARG 2.066 3.500 3.057 4 7 11 45 45 GLU 1.628 2.718 2.298 4 5 9 46 46 LYS 1.806 5.705 4.419 4 5 9 47 47 GLU 2.399 2.318 2.354 4 5 9 48 48 ASN 3.304 5.479 4.524 4 4 8 49 49 GLY 1.931 .000 1.931 4 0 4 50 50 PRO .990 .822 .922 4 3 7 51 51 LYS 1.097 3.257 2.535 4 5 9 52 52 THR .830 .779 .808 4 3 7 53 53 VAL .800 1.252 1.019 4 3 7 54 54 LYS .628 1.110 .927 4 5 9 55 55 GLU .517 1.129 .910 4 5 9 56 56 VAL .562 1.085 .828 4 3 7 57 57 LYS .731 1.866 1.474 4 5 9 58 58 LEU .607 .451 .535 4 4 8 59 59 ILE .573 .850 .725 4 4 8 60 60 SER .535 .928 .691 4 2 6 61 61 ALA .968 .836 .943 4 1 5 62 62 GLY .982 .000 .982 4 0 4 63 63 LYS .686 .858 .786 4 5 9 64 64 VAL .576 1.712 1.202 4 3 7 65 65 LEU .460 .841 .678 4 4 8 66 66 GLU .447 1.884 1.435 4 5 9 67 67 ASN .369 1.882 1.356 4 4 8 68 68 SER .458 .924 .652 4 2 6 69 69 LYS .427 .854 .697 4 5 9 70 70 THR .764 1.361 1.062 4 3 7 71 71 VAL .704 .505 .627 4 3 7 72 72 LYS .995 2.248 1.802 4 5 9 73 73 ASP .911 .923 .917 4 4 8 74 74 TYR .936 1.034 1.002 4 8 12 75 75 ARG .769 2.985 2.426 4 7 11 76 76 SER 1.356 1.362 1.358 4 2 6 77 77 PRO 1.902 2.132 2.004 4 3 7 78 78 VAL 3.400 4.807 4.063 4 3 7 79 79 SER 2.192 4.594 3.200 4 2 6 80 80 ASN 3.436 4.970 4.272 4 4 8 81 81 LEU 2.614 4.245 3.525 4 4 8 82 82 ALA 2.800 3.542 2.963 4 1 5 83 83 GLY 1.524 .000 1.524 4 0 4 84 84 ALA 1.065 1.001 1.053 4 1 5 85 85 VAL .604 .585 .596 4 3 7 86 86 THR .285 .345 .312 4 3 7 87 87 THR .302 .303 .302 4 3 7 88 88 MET .388 .868 .672 4 4 8 89 89 HIS .563 1.242 1.026 4 6 10 90 90 VAL .679 .669 .675 4 3 7 91 91 ILE .852 1.099 .984 4 4 8 92 92 ILE .847 .874 .861 4 4 8 93 93 GLN .871 1.166 1.045 4 5 9 94 94 ALA .815 .689 .791 4 1 5 95 95 PRO .760 .849 .799 4 3 7 96 96 VAL .858 1.789 1.339 4 3 7 97 97 THR 1.924 2.377 2.130 4 3 7 98 98 GLU 3.780 6.083 5.187 4 5 9 99 99 LYS 4.250 5.225 4.816 4 5 9 100 100 GLU 6.526 5.269 5.861 4 5 9 101 101 LYS 9.429 12.340 11.336 3 5 8 ENDMDL Model RMS deviations: 1.7761 2.7934 2.3221 403 374 777 MODEL 8 1 1 GLU 6.957 7.974 7.539 4 5 9 2 2 ALA 5.350 6.165 5.523 4 1 5 3 3 GLU 5.112 3.462 4.275 4 5 9 4 4 VAL 5.359 6.654 5.949 4 3 7 5 5 HIS 4.197 7.595 6.454 4 6 10 6 6 ASN 1.770 3.765 2.941 4 4 8 7 7 GLN 1.219 1.177 1.196 4 5 9 8 8 LEU 1.144 1.829 1.526 4 4 8 9 9 GLU 1.150 1.495 1.353 4 5 9 10 10 ILE 1.034 1.091 1.063 4 4 8 11 11 LYS .759 1.262 1.068 4 5 9 12 12 PHE .758 1.391 1.200 4 7 11 13 13 ARG .486 1.649 1.348 4 7 11 14 14 LEU .635 1.093 .894 4 4 8 15 15 THR .545 1.533 1.085 4 3 7 16 16 ASP .810 1.455 1.177 4 4 8 17 17 GLY .715 .000 .715 4 0 4 18 18 SER .764 .807 .779 4 2 6 19 19 ASP .940 1.198 1.077 4 4 8 20 20 ILE .951 1.436 1.218 4 4 8 21 21 GLY .962 .000 .962 4 0 4 22 22 PRO 1.099 1.105 1.102 4 3 7 23 23 LYS 1.150 2.493 2.010 4 5 9 24 24 ALA 1.239 1.426 1.278 4 1 5 25 25 PHE 1.031 1.636 1.446 4 7 11 26 26 PRO .866 1.140 .993 4 3 7 27 27 ASP .541 1.778 1.314 4 4 8 28 28 ALA .826 .917 .845 4 1 5 29 29 THR .830 .992 .903 4 3 7 30 30 THR .951 1.252 1.091 4 3 7 31 31 VAL .898 .924 .909 4 3 7 32 32 SER .953 1.201 1.042 4 2 6 33 33 ALA .969 1.092 .995 4 1 5 34 34 LEU .917 .664 .801 4 4 8 35 35 LYS .939 1.267 1.133 4 5 9 36 36 GLU 1.193 1.661 1.472 4 5 9 37 37 THR 1.182 1.107 1.150 4 3 7 38 38 VAL .980 .992 .985 4 3 7 39 39 ILE 1.186 1.154 1.170 4 4 8 40 40 SER 1.512 1.732 1.589 4 2 6 41 41 GLU 1.457 2.026 1.796 4 5 9 42 42 TRP 1.257 .749 .923 4 10 14 43 43 PRO 1.419 1.461 1.437 4 3 7 44 44 ARG 1.491 5.112 4.176 4 7 11 45 45 GLU 1.583 1.561 1.571 4 5 9 46 46 LYS 1.292 2.745 2.220 4 5 9 47 47 GLU 1.106 2.270 1.845 4 5 9 48 48 ASN .874 1.619 1.301 4 4 8 49 49 GLY 1.112 .000 1.112 4 0 4 50 50 PRO .998 .569 .841 4 3 7 51 51 LYS 1.453 3.239 2.601 4 5 9 52 52 THR 1.113 1.259 1.177 4 3 7 53 53 VAL .710 1.549 1.148 4 3 7 54 54 LYS .942 2.775 2.162 4 5 9 55 55 GLU .914 1.456 1.245 4 5 9 56 56 VAL 1.096 1.440 1.255 4 3 7 57 57 LYS .617 2.251 1.727 4 5 9 58 58 LEU .614 1.048 .859 4 4 8 59 59 ILE .424 .788 .633 4 4 8 60 60 SER .480 1.137 .765 4 2 6 61 61 ALA .727 .725 .727 4 1 5 62 62 GLY .881 .000 .881 4 0 4 63 63 LYS .688 1.846 1.450 4 5 9 64 64 VAL .822 1.652 1.247 4 3 7 65 65 LEU .812 .854 .833 4 4 8 66 66 GLU .910 2.266 1.795 4 5 9 67 67 ASN 1.359 1.518 1.440 4 4 8 68 68 SER 1.500 1.994 1.681 4 2 6 69 69 LYS 1.029 1.638 1.401 4 5 9 70 70 THR .623 .523 .582 4 3 7 71 71 VAL .288 .394 .338 4 3 7 72 72 LYS .226 .660 .515 4 5 9 73 73 ASP .451 1.609 1.182 4 4 8 74 74 TYR .276 .920 .768 4 8 12 75 75 ARG .331 1.364 1.106 4 7 11 76 76 SER 1.240 1.952 1.515 4 2 6 77 77 PRO 1.974 1.237 1.697 4 3 7 78 78 VAL 3.447 3.135 3.317 4 3 7 79 79 SER 4.522 7.840 5.841 4 2 6 80 80 ASN 3.349 2.146 2.813 4 4 8 81 81 LEU 2.244 2.981 2.638 4 4 8 82 82 ALA 2.955 3.853 3.155 4 1 5 83 83 GLY 3.430 .000 3.430 4 0 4 84 84 ALA 3.303 4.118 3.481 4 1 5 85 85 VAL 1.836 .833 1.492 4 3 7 86 86 THR 1.082 1.201 1.134 4 3 7 87 87 THR .868 1.032 .942 4 3 7 88 88 MET .623 .866 .754 4 4 8 89 89 HIS .351 1.522 1.200 4 6 10 90 90 VAL .286 .368 .324 4 3 7 91 91 ILE .302 1.051 .773 4 4 8 92 92 ILE .601 .964 .803 4 4 8 93 93 GLN .505 2.734 2.065 4 5 9 94 94 ALA .534 .625 .553 4 1 5 95 95 PRO .665 .686 .674 4 3 7 96 96 VAL .836 1.418 1.123 4 3 7 97 97 THR 1.515 2.414 1.952 4 3 7 98 98 GLU 4.093 5.761 5.088 4 5 9 99 99 LYS 6.330 10.957 9.192 4 5 9 100 100 GLU 6.738 3.574 5.222 4 5 9 101 101 LYS 8.353 10.004 9.419 3 5 8 ENDMDL Model RMS deviations: 2.1581 3.0357 2.6175 403 374 777 MODEL 9 1 1 GLU 7.630 4.987 6.300 4 5 9 2 2 ALA 5.596 7.099 5.927 4 1 5 3 3 GLU 4.310 6.720 5.775 4 5 9 4 4 VAL 4.955 7.673 6.266 4 3 7 5 5 HIS 3.148 6.162 5.172 4 6 10 6 6 ASN 1.072 2.991 2.247 4 4 8 7 7 GLN .830 1.150 1.020 4 5 9 8 8 LEU .745 .682 .714 4 4 8 9 9 GLU .839 1.224 1.070 4 5 9 10 10 ILE .822 .687 .758 4 4 8 11 11 LYS .787 .895 .849 4 5 9 12 12 PHE .602 1.243 1.056 4 7 11 13 13 ARG .640 .838 .772 4 7 11 14 14 LEU .730 1.103 .936 4 4 8 15 15 THR .938 1.895 1.429 4 3 7 16 16 ASP 1.051 1.151 1.102 4 4 8 17 17 GLY 1.079 .000 1.079 4 0 4 18 18 SER 1.017 .960 .998 4 2 6 19 19 ASP 1.027 1.524 1.299 4 4 8 20 20 ILE 1.012 1.092 1.053 4 4 8 21 21 GLY 1.152 .000 1.152 4 0 4 22 22 PRO 1.090 1.124 1.105 4 3 7 23 23 LYS .963 1.977 1.608 4 5 9 24 24 ALA .854 .926 .869 4 1 5 25 25 PHE .657 1.428 1.206 4 7 11 26 26 PRO .502 .613 .553 4 3 7 27 27 ASP .301 1.636 1.176 4 4 8 28 28 ALA .330 .383 .341 4 1 5 29 29 THR .317 .451 .380 4 3 7 30 30 THR .302 .463 .379 4 3 7 31 31 VAL .225 .259 .240 4 3 7 32 32 SER .394 .894 .608 4 2 6 33 33 ALA .372 .470 .394 4 1 5 34 34 LEU .283 .488 .399 4 4 8 35 35 LYS .252 .817 .632 4 5 9 36 36 GLU .230 .835 .641 4 5 9 37 37 THR .412 .503 .454 4 3 7 38 38 VAL .522 .658 .584 4 3 7 39 39 ILE .640 .925 .795 4 4 8 40 40 SER .463 .721 .562 4 2 6 41 41 GLU .580 1.256 1.013 4 5 9 42 42 TRP .728 .830 .802 4 10 14 43 43 PRO .908 .893 .902 4 3 7 44 44 ARG 1.064 4.331 3.514 4 7 11 45 45 GLU .815 1.996 1.584 4 5 9 46 46 LYS 1.017 5.429 4.103 4 5 9 47 47 GLU 1.321 3.074 2.454 4 5 9 48 48 ASN 1.391 2.132 1.800 4 4 8 49 49 GLY 1.046 .000 1.046 4 0 4 50 50 PRO .841 .874 .855 4 3 7 51 51 LYS .741 1.770 1.409 4 5 9 52 52 THR .520 .768 .638 4 3 7 53 53 VAL .504 1.727 1.193 4 3 7 54 54 LYS .581 .990 .833 4 5 9 55 55 GLU .478 1.057 .850 4 5 9 56 56 VAL .454 .739 .593 4 3 7 57 57 LYS .172 .607 .467 4 5 9 58 58 LEU .200 .875 .635 4 4 8 59 59 ILE .168 1.004 .720 4 4 8 60 60 SER .195 1.138 .676 4 2 6 61 61 ALA .371 .301 .358 4 1 5 62 62 GLY .461 .000 .461 4 0 4 63 63 LYS .402 .995 .789 4 5 9 64 64 VAL .446 .915 .687 4 3 7 65 65 LEU .410 .672 .556 4 4 8 66 66 GLU .350 1.128 .873 4 5 9 67 67 ASN .366 1.305 .958 4 4 8 68 68 SER .179 .406 .276 4 2 6 69 69 LYS .271 1.138 .868 4 5 9 70 70 THR .212 .725 .501 4 3 7 71 71 VAL .091 .312 .215 4 3 7 72 72 LYS .119 1.718 1.283 4 5 9 73 73 ASP .422 1.046 .798 4 4 8 74 74 TYR .467 .782 .693 4 8 12 75 75 ARG .393 2.121 1.708 4 7 11 76 76 SER .620 1.628 1.067 4 2 6 77 77 PRO .650 1.226 .941 4 3 7 78 78 VAL .935 2.717 1.914 4 3 7 79 79 SER 1.869 4.761 3.144 4 2 6 80 80 ASN 1.802 2.733 2.315 4 4 8 81 81 LEU 2.028 4.152 3.268 4 4 8 82 82 ALA 2.077 2.843 2.251 4 1 5 83 83 GLY 1.546 .000 1.546 4 0 4 84 84 ALA 1.386 1.484 1.406 4 1 5 85 85 VAL .826 .611 .741 4 3 7 86 86 THR .801 1.157 .970 4 3 7 87 87 THR .620 .491 .569 4 3 7 88 88 MET .460 .860 .690 4 4 8 89 89 HIS .330 1.625 1.276 4 6 10 90 90 VAL .308 .457 .379 4 3 7 91 91 ILE .307 .457 .389 4 4 8 92 92 ILE .462 .546 .506 4 4 8 93 93 GLN .457 .964 .781 4 5 9 94 94 ALA .414 .543 .443 4 1 5 95 95 PRO .505 .670 .581 4 3 7 96 96 VAL .858 1.202 1.020 4 3 7 97 97 THR 2.694 4.670 3.674 4 3 7 98 98 GLU 1.682 4.417 3.478 4 5 9 99 99 LYS 1.707 3.719 2.996 4 5 9 100 100 GLU 2.702 6.288 5.021 4 5 9 101 101 LYS 4.183 3.131 3.562 3 5 8 ENDMDL Model RMS deviations: 1.5228 2.4290 2.0106 403 374 777 MODEL 10 1 1 GLU 4.990 7.016 6.198 4 5 9 2 2 ALA 3.829 4.075 3.880 4 1 5 3 3 GLU 4.619 7.588 6.440 4 5 9 4 4 VAL 3.007 2.457 2.785 4 3 7 5 5 HIS 1.556 5.353 4.261 4 6 10 6 6 ASN 1.219 2.861 2.199 4 4 8 7 7 GLN .892 1.333 1.158 4 5 9 8 8 LEU .474 .791 .652 4 4 8 9 9 GLU .352 .990 .774 4 5 9 10 10 ILE .227 .335 .286 4 4 8 11 11 LYS .637 .652 .645 4 5 9 12 12 PHE .865 1.473 1.285 4 7 11 13 13 ARG 1.310 2.339 2.026 4 7 11 14 14 LEU 1.311 1.839 1.597 4 4 8 15 15 THR 1.600 2.045 1.804 4 3 7 16 16 ASP 1.433 1.785 1.618 4 4 8 17 17 GLY 1.129 .000 1.129 4 0 4 18 18 SER .903 .886 .897 4 2 6 19 19 ASP .628 .965 .814 4 4 8 20 20 ILE .456 .701 .591 4 4 8 21 21 GLY .315 .000 .315 4 0 4 22 22 PRO .192 .111 .162 4 3 7 23 23 LYS .316 3.669 2.743 4 5 9 24 24 ALA .507 .672 .544 4 1 5 25 25 PHE .346 .663 .569 4 7 11 26 26 PRO .418 .559 .483 4 3 7 27 27 ASP .450 2.116 1.530 4 4 8 28 28 ALA .517 .696 .557 4 1 5 29 29 THR .376 .435 .402 4 3 7 30 30 THR .506 .758 .626 4 3 7 31 31 VAL .590 .633 .609 4 3 7 32 32 SER .801 1.494 1.083 4 2 6 33 33 ALA .620 .745 .647 4 1 5 34 34 LEU .423 .538 .484 4 4 8 35 35 LYS .986 1.225 1.125 4 5 9 36 36 GLU 1.153 1.580 1.406 4 5 9 37 37 THR .773 .590 .700 4 3 7 38 38 VAL .845 .954 .894 4 3 7 39 39 ILE .893 1.766 1.399 4 4 8 40 40 SER .769 .808 .783 4 2 6 41 41 GLU .365 .739 .602 4 5 9 42 42 TRP .698 1.237 1.110 4 10 14 43 43 PRO .954 1.068 1.005 4 3 7 44 44 ARG .872 3.570 2.896 4 7 11 45 45 GLU 1.211 1.237 1.225 4 5 9 46 46 LYS 1.194 2.632 2.117 4 5 9 47 47 GLU 1.653 2.810 2.367 4 5 9 48 48 ASN 2.371 3.100 2.759 4 4 8 49 49 GLY 2.027 .000 2.027 4 0 4 50 50 PRO 1.686 3.418 2.575 4 3 7 51 51 LYS 2.434 5.014 4.074 4 5 9 52 52 THR 1.091 1.636 1.352 4 3 7 53 53 VAL .816 2.582 1.800 4 3 7 54 54 LYS 1.462 2.271 1.953 4 5 9 55 55 GLU 1.045 2.732 2.152 4 5 9 56 56 VAL .569 .757 .656 4 3 7 57 57 LYS .381 .873 .699 4 5 9 58 58 LEU .628 .685 .657 4 4 8 59 59 ILE .700 1.304 1.046 4 4 8 60 60 SER .644 .826 .710 4 2 6 61 61 ALA .933 1.007 .948 4 1 5 62 62 GLY 1.003 .000 1.003 4 0 4 63 63 LYS .920 2.715 2.114 4 5 9 64 64 VAL .891 1.371 1.122 4 3 7 65 65 LEU .730 .990 .870 4 4 8 66 66 GLU .665 1.147 .963 4 5 9 67 67 ASN .752 1.437 1.147 4 4 8 68 68 SER .706 .664 .692 4 2 6 69 69 LYS .570 1.070 .883 4 5 9 70 70 THR .380 .791 .592 4 3 7 71 71 VAL .362 .317 .343 4 3 7 72 72 LYS .514 1.397 1.096 4 5 9 73 73 ASP .646 1.046 .870 4 4 8 74 74 TYR .505 1.181 1.007 4 8 12 75 75 ARG .457 2.495 2.009 4 7 11 76 76 SER .601 .832 .687 4 2 6 77 77 PRO 1.287 1.806 1.531 4 3 7 78 78 VAL 1.564 3.075 2.334 4 3 7 79 79 SER 1.877 4.417 2.975 4 2 6 80 80 ASN 1.992 3.171 2.648 4 4 8 81 81 LEU 1.886 2.951 2.476 4 4 8 82 82 ALA 2.607 4.001 2.939 4 1 5 83 83 GLY 1.484 .000 1.484 4 0 4 84 84 ALA 1.239 1.729 1.351 4 1 5 85 85 VAL 1.085 1.284 1.174 4 3 7 86 86 THR .607 .432 .539 4 3 7 87 87 THR .656 .982 .812 4 3 7 88 88 MET .587 .893 .756 4 4 8 89 89 HIS .595 1.230 1.025 4 6 10 90 90 VAL .772 .882 .821 4 3 7 91 91 ILE 1.019 1.594 1.338 4 4 8 92 92 ILE 1.623 2.292 1.986 4 4 8 93 93 GLN .875 3.837 2.919 4 5 9 94 94 ALA 1.235 1.988 1.418 4 1 5 95 95 PRO 1.067 .691 .925 4 3 7 96 96 VAL 2.010 2.793 2.378 4 3 7 97 97 THR 2.531 4.146 3.321 4 3 7 98 98 GLU 3.065 4.541 3.954 4 5 9 99 99 LYS 4.271 3.386 3.805 4 5 9 100 100 GLU 6.891 8.626 7.902 4 5 9 101 101 LYS 7.973 11.703 10.461 3 5 8 ENDMDL Model RMS deviations: 1.7410 2.9549 2.4031 403 374 777 MODEL 11 1 1 GLU 3.788 7.407 6.071 4 5 9 2 2 ALA 5.060 6.756 5.441 4 1 5 3 3 GLU 4.195 6.833 5.810 4 5 9 4 4 VAL 3.025 2.383 2.768 4 3 7 5 5 HIS 1.795 4.613 3.749 4 6 10 6 6 ASN 1.185 2.031 1.663 4 4 8 7 7 GLN .877 1.172 1.051 4 5 9 8 8 LEU .554 2.314 1.683 4 4 8 9 9 GLU .306 .800 .630 4 5 9 10 10 ILE .178 .277 .233 4 4 8 11 11 LYS .529 .864 .734 4 5 9 12 12 PHE .879 1.023 .973 4 7 11 13 13 ARG .796 1.709 1.445 4 7 11 14 14 LEU .795 1.619 1.276 4 4 8 15 15 THR .799 .739 .774 4 3 7 16 16 ASP 1.165 1.461 1.321 4 4 8 17 17 GLY 1.113 .000 1.113 4 0 4 18 18 SER 1.073 1.335 1.167 4 2 6 19 19 ASP .824 1.137 .993 4 4 8 20 20 ILE .673 1.020 .864 4 4 8 21 21 GLY .586 .000 .586 4 0 4 22 22 PRO .402 .317 .368 4 3 7 23 23 LYS .336 1.947 1.468 4 5 9 24 24 ALA .400 .570 .440 4 1 5 25 25 PHE .292 .551 .474 4 7 11 26 26 PRO .395 .382 .390 4 3 7 27 27 ASP .564 1.510 1.140 4 4 8 28 28 ALA .518 .618 .540 4 1 5 29 29 THR .350 .222 .302 4 3 7 30 30 THR .270 .390 .327 4 3 7 31 31 VAL .241 .389 .313 4 3 7 32 32 SER .442 1.010 .686 4 2 6 33 33 ALA .364 .477 .389 4 1 5 34 34 LEU .146 .466 .346 4 4 8 35 35 LYS .423 .952 .764 4 5 9 36 36 GLU .435 1.493 1.150 4 5 9 37 37 THR .218 .441 .333 4 3 7 38 38 VAL .431 .938 .695 4 3 7 39 39 ILE .612 1.292 1.011 4 4 8 40 40 SER .602 .634 .613 4 2 6 41 41 GLU .790 1.449 1.202 4 5 9 42 42 TRP .491 1.040 .917 4 10 14 43 43 PRO .640 .679 .657 4 3 7 44 44 ARG 1.453 3.847 3.191 4 7 11 45 45 GLU 1.287 1.759 1.566 4 5 9 46 46 LYS 1.054 1.826 1.532 4 5 9 47 47 GLU .980 2.227 1.784 4 5 9 48 48 ASN 1.842 3.958 3.087 4 4 8 49 49 GLY .880 .000 .880 4 0 4 50 50 PRO .717 1.047 .874 4 3 7 51 51 LYS 1.449 3.758 2.963 4 5 9 52 52 THR 1.113 1.286 1.190 4 3 7 53 53 VAL 1.340 1.652 1.482 4 3 7 54 54 LYS 1.425 1.779 1.631 4 5 9 55 55 GLU 1.030 1.953 1.609 4 5 9 56 56 VAL .636 1.050 .839 4 3 7 57 57 LYS .565 1.963 1.511 4 5 9 58 58 LEU .552 .397 .481 4 4 8 59 59 ILE .844 1.074 .966 4 4 8 60 60 SER 1.212 .829 1.099 4 2 6 61 61 ALA 1.923 2.000 1.938 4 1 5 62 62 GLY 1.778 .000 1.778 4 0 4 63 63 LYS 1.289 2.336 1.941 4 5 9 64 64 VAL 1.033 1.564 1.288 4 3 7 65 65 LEU .728 .845 .789 4 4 8 66 66 GLU .643 1.291 1.053 4 5 9 67 67 ASN 1.025 1.141 1.085 4 4 8 68 68 SER 1.098 1.306 1.171 4 2 6 69 69 LYS .692 1.203 1.008 4 5 9 70 70 THR .590 .733 .655 4 3 7 71 71 VAL .750 .470 .645 4 3 7 72 72 LYS .894 1.604 1.336 4 5 9 73 73 ASP .976 1.304 1.152 4 4 8 74 74 TYR 1.036 1.767 1.562 4 8 12 75 75 ARG .952 1.181 1.103 4 7 11 76 76 SER 1.151 1.329 1.213 4 2 6 77 77 PRO 1.099 1.301 1.189 4 3 7 78 78 VAL .951 2.804 1.972 4 3 7 79 79 SER 1.755 3.602 2.525 4 2 6 80 80 ASN 3.762 4.090 3.929 4 4 8 81 81 LEU 3.053 4.828 4.039 4 4 8 82 82 ALA 3.111 3.165 3.122 4 1 5 83 83 GLY 2.082 .000 2.082 4 0 4 84 84 ALA 1.454 1.226 1.411 4 1 5 85 85 VAL .711 1.869 1.336 4 3 7 86 86 THR .237 .675 .477 4 3 7 87 87 THR .482 .511 .495 4 3 7 88 88 MET .583 .545 .564 4 4 8 89 89 HIS .821 3.312 2.617 4 6 10 90 90 VAL .789 1.682 1.252 4 3 7 91 91 ILE .661 1.322 1.045 4 4 8 92 92 ILE .548 .860 .721 4 4 8 93 93 GLN .877 .956 .922 4 5 9 94 94 ALA 1.714 1.939 1.761 4 1 5 95 95 PRO 2.648 2.704 2.672 4 3 7 96 96 VAL 3.383 3.720 3.531 4 3 7 97 97 THR 3.052 4.360 3.670 4 3 7 98 98 GLU 2.636 4.974 4.103 4 5 9 99 99 LYS 2.594 5.744 4.617 4 5 9 100 100 GLU 2.913 3.551 3.283 4 5 9 101 101 LYS 3.722 4.465 4.202 3 5 8 ENDMDL Model RMS deviations: 1.5381 2.4805 2.0466 403 374 777 MODEL 12 1 1 GLU 3.937 6.063 5.226 4 5 9 2 2 ALA 4.224 3.950 4.170 4 1 5 3 3 GLU 3.239 5.206 4.441 4 5 9 4 4 VAL 2.885 1.630 2.428 4 3 7 5 5 HIS 2.986 4.777 4.154 4 6 10 6 6 ASN 1.661 1.518 1.591 4 4 8 7 7 GLN 1.035 3.070 2.390 4 5 9 8 8 LEU .716 .998 .868 4 4 8 9 9 GLU .460 .899 .737 4 5 9 10 10 ILE .225 .351 .295 4 4 8 11 11 LYS .638 1.329 1.078 4 5 9 12 12 PHE .892 .964 .939 4 7 11 13 13 ARG 1.550 2.630 2.297 4 7 11 14 14 LEU 1.940 2.205 2.077 4 4 8 15 15 THR 2.568 2.533 2.553 4 3 7 16 16 ASP 2.832 3.322 3.087 4 4 8 17 17 GLY 2.322 .000 2.322 4 0 4 18 18 SER 1.861 2.136 1.957 4 2 6 19 19 ASP 1.406 1.499 1.453 4 4 8 20 20 ILE .926 1.231 1.089 4 4 8 21 21 GLY .613 .000 .613 4 0 4 22 22 PRO .511 .396 .465 4 3 7 23 23 LYS .573 1.280 1.027 4 5 9 24 24 ALA .865 .979 .889 4 1 5 25 25 PHE .738 .808 .783 4 7 11 26 26 PRO .875 1.086 .971 4 3 7 27 27 ASP .800 1.676 1.313 4 4 8 28 28 ALA 1.108 1.237 1.135 4 1 5 29 29 THR 1.042 1.069 1.054 4 3 7 30 30 THR 1.131 1.423 1.265 4 3 7 31 31 VAL 1.109 1.123 1.115 4 3 7 32 32 SER 1.114 1.281 1.172 4 2 6 33 33 ALA .777 .724 .767 4 1 5 34 34 LEU .716 .674 .695 4 4 8 35 35 LYS .997 1.148 1.083 4 5 9 36 36 GLU .807 1.493 1.236 4 5 9 37 37 THR .733 1.121 .919 4 3 7 38 38 VAL .941 1.021 .976 4 3 7 39 39 ILE 1.074 1.325 1.206 4 4 8 40 40 SER .992 .873 .954 4 2 6 41 41 GLU .963 .980 .972 4 5 9 42 42 TRP 1.168 1.495 1.410 4 10 14 43 43 PRO 1.233 1.051 1.159 4 3 7 44 44 ARG 1.586 2.965 2.551 4 7 11 45 45 GLU 1.256 1.471 1.380 4 5 9 46 46 LYS 1.517 4.825 3.736 4 5 9 47 47 GLU 1.232 3.129 2.473 4 5 9 48 48 ASN 1.316 1.894 1.631 4 4 8 49 49 GLY 1.385 .000 1.385 4 0 4 50 50 PRO 1.082 1.072 1.078 4 3 7 51 51 LYS 1.058 2.237 1.811 4 5 9 52 52 THR .844 .810 .830 4 3 7 53 53 VAL .884 1.341 1.104 4 3 7 54 54 LYS .698 1.860 1.462 4 5 9 55 55 GLU .527 1.225 .978 4 5 9 56 56 VAL .694 .951 .814 4 3 7 57 57 LYS .676 1.600 1.275 4 5 9 58 58 LEU .452 .660 .566 4 4 8 59 59 ILE .379 .734 .584 4 4 8 60 60 SER .434 .680 .529 4 2 6 61 61 ALA .597 .629 .604 4 1 5 62 62 GLY .591 .000 .591 4 0 4 63 63 LYS .354 1.107 .858 4 5 9 64 64 VAL .251 .796 .555 4 3 7 65 65 LEU .472 .793 .653 4 4 8 66 66 GLU .828 1.885 1.510 4 5 9 67 67 ASN .701 1.656 1.272 4 4 8 68 68 SER .671 1.661 1.104 4 2 6 69 69 LYS .765 1.541 1.257 4 5 9 70 70 THR .695 1.011 .845 4 3 7 71 71 VAL .481 .276 .406 4 3 7 72 72 LYS .644 1.043 .888 4 5 9 73 73 ASP .988 2.055 1.612 4 4 8 74 74 TYR 1.087 1.597 1.447 4 8 12 75 75 ARG 1.102 3.500 2.870 4 7 11 76 76 SER 1.281 3.172 2.109 4 2 6 77 77 PRO 1.287 1.855 1.556 4 3 7 78 78 VAL 2.320 5.146 3.798 4 3 7 79 79 SER 2.452 3.852 2.993 4 2 6 80 80 ASN 2.270 3.069 2.699 4 4 8 81 81 LEU 2.137 2.653 2.409 4 4 8 82 82 ALA 2.625 3.982 2.947 4 1 5 83 83 GLY 1.654 .000 1.654 4 0 4 84 84 ALA 1.306 1.523 1.352 4 1 5 85 85 VAL .963 .692 .857 4 3 7 86 86 THR .689 1.143 .912 4 3 7 87 87 THR 1.106 2.180 1.654 4 3 7 88 88 MET .820 1.064 .950 4 4 8 89 89 HIS .821 1.195 1.061 4 6 10 90 90 VAL 1.050 1.143 1.091 4 3 7 91 91 ILE 1.029 1.287 1.165 4 4 8 92 92 ILE 1.200 1.074 1.139 4 4 8 93 93 GLN 1.313 2.404 1.994 4 5 9 94 94 ALA 1.079 .778 1.026 4 1 5 95 95 PRO 1.027 1.355 1.179 4 3 7 96 96 VAL 1.356 1.662 1.495 4 3 7 97 97 THR 1.663 2.589 2.110 4 3 7 98 98 GLU 4.063 6.660 5.655 4 5 9 99 99 LYS 6.646 7.487 7.126 4 5 9 100 100 GLU 10.119 11.601 10.967 4 5 9 101 101 LYS 11.471 14.538 13.470 3 5 8 ENDMDL Model RMS deviations: 2.1327 3.2362 2.7203 403 374 777 MODEL 13 1 1 GLU 7.566 9.241 8.537 4 5 9 2 2 ALA 5.833 6.227 5.914 4 1 5 3 3 GLU 5.125 6.399 5.867 4 5 9 4 4 VAL 3.887 5.076 4.436 4 3 7 5 5 HIS 1.500 3.747 3.054 4 6 10 6 6 ASN 1.370 3.570 2.704 4 4 8 7 7 GLN 1.057 1.493 1.317 4 5 9 8 8 LEU .754 .860 .809 4 4 8 9 9 GLU .689 1.340 1.099 4 5 9 10 10 ILE .431 .246 .351 4 4 8 11 11 LYS .545 .741 .661 4 5 9 12 12 PHE .655 .735 .707 4 7 11 13 13 ARG .986 1.341 1.224 4 7 11 14 14 LEU .974 1.148 1.065 4 4 8 15 15 THR 1.215 1.471 1.330 4 3 7 16 16 ASP 1.351 1.341 1.346 4 4 8 17 17 GLY 1.233 .000 1.233 4 0 4 18 18 SER 1.084 .990 1.054 4 2 6 19 19 ASP .847 1.339 1.120 4 4 8 20 20 ILE .622 .696 .660 4 4 8 21 21 GLY .440 .000 .440 4 0 4 22 22 PRO .500 .668 .578 4 3 7 23 23 LYS .453 1.473 1.138 4 5 9 24 24 ALA .585 .779 .629 4 1 5 25 25 PHE .549 1.251 1.052 4 7 11 26 26 PRO .660 .841 .743 4 3 7 27 27 ASP .622 1.262 .995 4 4 8 28 28 ALA .824 1.016 .866 4 1 5 29 29 THR .664 .653 .659 4 3 7 30 30 THR .709 .889 .791 4 3 7 31 31 VAL .695 .641 .672 4 3 7 32 32 SER .900 .938 .913 4 2 6 33 33 ALA .493 .642 .527 4 1 5 34 34 LEU .494 .525 .510 4 4 8 35 35 LYS .734 1.496 1.217 4 5 9 36 36 GLU .827 2.747 2.121 4 5 9 37 37 THR .577 1.308 .961 4 3 7 38 38 VAL .496 .614 .550 4 3 7 39 39 ILE .544 .556 .550 4 4 8 40 40 SER .645 1.765 1.147 4 2 6 41 41 GLU .513 .868 .732 4 5 9 42 42 TRP .500 .649 .611 4 10 14 43 43 PRO .673 .508 .608 4 3 7 44 44 ARG .941 2.989 2.451 4 7 11 45 45 GLU .792 1.413 1.178 4 5 9 46 46 LYS 1.006 2.347 1.873 4 5 9 47 47 GLU 1.399 2.643 2.179 4 5 9 48 48 ASN 1.484 2.171 1.859 4 4 8 49 49 GLY 1.140 .000 1.140 4 0 4 50 50 PRO .900 .938 .916 4 3 7 51 51 LYS 1.060 1.740 1.477 4 5 9 52 52 THR 1.037 1.314 1.164 4 3 7 53 53 VAL 1.095 1.166 1.126 4 3 7 54 54 LYS 1.134 1.263 1.207 4 5 9 55 55 GLU 1.247 1.996 1.705 4 5 9 56 56 VAL 1.099 1.495 1.284 4 3 7 57 57 LYS .963 1.444 1.253 4 5 9 58 58 LEU .846 1.055 .956 4 4 8 59 59 ILE .780 1.269 1.053 4 4 8 60 60 SER .508 1.053 .736 4 2 6 61 61 ALA .695 .556 .669 4 1 5 62 62 GLY .827 .000 .827 4 0 4 63 63 LYS .721 1.459 1.189 4 5 9 64 64 VAL .870 1.497 1.180 4 3 7 65 65 LEU .705 1.517 1.183 4 4 8 66 66 GLU .855 1.341 1.151 4 5 9 67 67 ASN .977 2.545 1.928 4 4 8 68 68 SER .986 .985 .985 4 2 6 69 69 LYS .771 2.275 1.772 4 5 9 70 70 THR .483 1.029 .766 4 3 7 71 71 VAL .403 .380 .394 4 3 7 72 72 LYS .678 1.519 1.219 4 5 9 73 73 ASP .334 .873 .661 4 4 8 74 74 TYR .878 1.776 1.536 4 8 12 75 75 ARG .825 3.374 2.737 4 7 11 76 76 SER 2.162 2.090 2.138 4 2 6 77 77 PRO 2.627 1.697 2.276 4 3 7 78 78 VAL 3.664 6.656 5.163 4 3 7 79 79 SER 2.723 4.073 3.236 4 2 6 80 80 ASN 2.208 4.723 3.687 4 4 8 81 81 LEU 2.143 3.955 3.181 4 4 8 82 82 ALA 1.912 2.936 2.156 4 1 5 83 83 GLY 1.296 .000 1.296 4 0 4 84 84 ALA .756 .483 .710 4 1 5 85 85 VAL .749 1.334 1.041 4 3 7 86 86 THR .591 .492 .551 4 3 7 87 87 THR .508 .779 .638 4 3 7 88 88 MET .455 .692 .586 4 4 8 89 89 HIS .704 2.027 1.632 4 6 10 90 90 VAL .880 .924 .899 4 3 7 91 91 ILE 1.029 1.103 1.067 4 4 8 92 92 ILE 1.239 1.317 1.279 4 4 8 93 93 GLN 1.455 1.198 1.318 4 5 9 94 94 ALA 1.628 1.942 1.695 4 1 5 95 95 PRO 1.609 2.000 1.787 4 3 7 96 96 VAL 1.576 1.328 1.475 4 3 7 97 97 THR 2.966 3.209 3.073 4 3 7 98 98 GLU 4.242 7.779 6.451 4 5 9 99 99 LYS 6.814 5.951 6.349 4 5 9 100 100 GLU 9.370 9.233 9.294 4 5 9 101 101 LYS 9.888 14.043 12.646 3 5 8 ENDMDL Model RMS deviations: 2.1883 3.2143 2.7307 403 374 777 MODEL 14 1 1 GLU 4.557 6.678 5.831 4 5 9 2 2 ALA 4.418 3.440 4.241 4 1 5 3 3 GLU 3.700 6.108 5.178 4 5 9 4 4 VAL 3.059 1.468 2.504 4 3 7 5 5 HIS 2.777 4.668 4.020 4 6 10 6 6 ASN .860 1.488 1.215 4 4 8 7 7 GLN .484 1.077 .865 4 5 9 8 8 LEU .347 .886 .673 4 4 8 9 9 GLU .153 .793 .600 4 5 9 10 10 ILE .186 .209 .198 4 4 8 11 11 LYS .208 1.577 1.183 4 5 9 12 12 PHE .451 1.230 1.018 4 7 11 13 13 ARG .706 1.263 1.094 4 7 11 14 14 LEU .963 1.393 1.198 4 4 8 15 15 THR 1.334 1.594 1.451 4 3 7 16 16 ASP 1.161 1.679 1.444 4 4 8 17 17 GLY .811 .000 .811 4 0 4 18 18 SER .691 .750 .711 4 2 6 19 19 ASP .599 1.094 .882 4 4 8 20 20 ILE .474 .957 .755 4 4 8 21 21 GLY .509 .000 .509 4 0 4 22 22 PRO .368 .311 .345 4 3 7 23 23 LYS .330 1.161 .893 4 5 9 24 24 ALA .393 .449 .405 4 1 5 25 25 PHE .440 .641 .576 4 7 11 26 26 PRO .547 .682 .609 4 3 7 27 27 ASP .533 1.447 1.091 4 4 8 28 28 ALA .647 .786 .678 4 1 5 29 29 THR .517 .583 .546 4 3 7 30 30 THR .901 1.635 1.268 4 3 7 31 31 VAL .978 .977 .977 4 3 7 32 32 SER 1.122 1.242 1.163 4 2 6 33 33 ALA .890 .838 .880 4 1 5 34 34 LEU .821 .573 .708 4 4 8 35 35 LYS 1.021 1.726 1.456 4 5 9 36 36 GLU .926 1.317 1.160 4 5 9 37 37 THR .682 .539 .624 4 3 7 38 38 VAL .934 1.103 1.010 4 3 7 39 39 ILE .979 1.145 1.065 4 4 8 40 40 SER .917 1.178 1.011 4 2 6 41 41 GLU .886 1.040 .974 4 5 9 42 42 TRP .809 .691 .727 4 10 14 43 43 PRO 1.016 .898 .967 4 3 7 44 44 ARG 1.504 3.250 2.747 4 7 11 45 45 GLU 1.743 1.854 1.805 4 5 9 46 46 LYS 1.911 1.175 1.546 4 5 9 47 47 GLU 1.810 5.329 4.151 4 5 9 48 48 ASN 1.123 1.244 1.185 4 4 8 49 49 GLY .839 .000 .839 4 0 4 50 50 PRO .588 .478 .543 4 3 7 51 51 LYS .894 2.275 1.797 4 5 9 52 52 THR .705 .757 .728 4 3 7 53 53 VAL .786 1.683 1.252 4 3 7 54 54 LYS .778 1.710 1.376 4 5 9 55 55 GLU .682 1.173 .986 4 5 9 56 56 VAL .413 .913 .675 4 3 7 57 57 LYS .505 1.099 .886 4 5 9 58 58 LEU .482 1.203 .916 4 4 8 59 59 ILE .472 .990 .775 4 4 8 60 60 SER .484 1.384 .891 4 2 6 61 61 ALA .256 .280 .261 4 1 5 62 62 GLY .407 .000 .407 4 0 4 63 63 LYS .456 1.108 .880 4 5 9 64 64 VAL .516 .739 .621 4 3 7 65 65 LEU .619 1.458 1.120 4 4 8 66 66 GLU .841 2.133 1.686 4 5 9 67 67 ASN 1.308 1.259 1.284 4 4 8 68 68 SER 1.240 1.322 1.268 4 2 6 69 69 LYS 1.093 1.047 1.068 4 5 9 70 70 THR .717 1.119 .912 4 3 7 71 71 VAL .552 .632 .588 4 3 7 72 72 LYS .616 1.951 1.511 4 5 9 73 73 ASP 1.060 1.522 1.312 4 4 8 74 74 TYR 1.417 1.599 1.541 4 8 12 75 75 ARG 1.352 3.872 3.194 4 7 11 76 76 SER 1.751 2.807 2.161 4 2 6 77 77 PRO 1.715 1.210 1.519 4 3 7 78 78 VAL 3.410 4.844 4.087 4 3 7 79 79 SER 1.741 3.740 2.585 4 2 6 80 80 ASN 1.172 3.321 2.490 4 4 8 81 81 LEU 1.220 3.425 2.571 4 4 8 82 82 ALA 1.628 3.360 2.092 4 1 5 83 83 GLY 1.980 .000 1.980 4 0 4 84 84 ALA 1.697 2.244 1.820 4 1 5 85 85 VAL .958 .732 .868 4 3 7 86 86 THR .435 .393 .418 4 3 7 87 87 THR .485 .768 .622 4 3 7 88 88 MET .421 1.513 1.111 4 4 8 89 89 HIS .529 .944 .804 4 6 10 90 90 VAL .299 .530 .414 4 3 7 91 91 ILE .418 .694 .573 4 4 8 92 92 ILE .361 .836 .644 4 4 8 93 93 GLN .120 .846 .635 4 5 9 94 94 ALA .470 .475 .471 4 1 5 95 95 PRO .965 .789 .894 4 3 7 96 96 VAL 1.460 2.242 1.836 4 3 7 97 97 THR 2.233 2.173 2.207 4 3 7 98 98 GLU 3.536 7.103 5.795 4 5 9 99 99 LYS 4.323 1.880 3.205 4 5 9 100 100 GLU 5.953 9.411 8.059 4 5 9 101 101 LYS 5.581 7.925 7.137 3 5 8 ENDMDL Model RMS deviations: 1.5982 2.6303 2.1575 403 374 777 MODEL 15 1 1 GLU 8.460 8.208 8.321 4 5 9 2 2 ALA 8.689 9.505 8.859 4 1 5 3 3 GLU 6.290 9.499 8.229 4 5 9 4 4 VAL 3.293 2.907 3.133 4 3 7 5 5 HIS 3.089 7.188 5.901 4 6 10 6 6 ASN .937 2.570 1.934 4 4 8 7 7 GLN .686 1.175 .988 4 5 9 8 8 LEU .536 .565 .551 4 4 8 9 9 GLU .422 .905 .731 4 5 9 10 10 ILE .423 .387 .405 4 4 8 11 11 LYS .389 1.958 1.482 4 5 9 12 12 PHE .448 .742 .651 4 7 11 13 13 ARG .507 1.711 1.399 4 7 11 14 14 LEU .529 .945 .766 4 4 8 15 15 THR .713 .939 .817 4 3 7 16 16 ASP .820 1.396 1.145 4 4 8 17 17 GLY .841 .000 .841 4 0 4 18 18 SER .699 .600 .668 4 2 6 19 19 ASP .662 1.141 .933 4 4 8 20 20 ILE .659 .705 .683 4 4 8 21 21 GLY .675 .000 .675 4 0 4 22 22 PRO .610 .565 .591 4 3 7 23 23 LYS .591 1.247 1.010 4 5 9 24 24 ALA .692 .708 .695 4 1 5 25 25 PHE .643 1.376 1.164 4 7 11 26 26 PRO .772 .852 .807 4 3 7 27 27 ASP .880 2.135 1.633 4 4 8 28 28 ALA 1.032 1.112 1.049 4 1 5 29 29 THR .929 .884 .910 4 3 7 30 30 THR .953 .863 .916 4 3 7 31 31 VAL 1.095 1.214 1.147 4 3 7 32 32 SER 1.163 1.541 1.301 4 2 6 33 33 ALA .853 .775 .838 4 1 5 34 34 LEU .725 .793 .760 4 4 8 35 35 LYS .764 .718 .739 4 5 9 36 36 GLU .743 1.045 .923 4 5 9 37 37 THR .788 .808 .796 4 3 7 38 38 VAL .588 1.118 .856 4 3 7 39 39 ILE .615 .437 .534 4 4 8 40 40 SER .865 1.132 .962 4 2 6 41 41 GLU .924 1.339 1.173 4 5 9 42 42 TRP .995 .832 .882 4 10 14 43 43 PRO 1.508 1.342 1.439 4 3 7 44 44 ARG 1.939 2.691 2.444 4 7 11 45 45 GLU 2.099 2.247 2.183 4 5 9 46 46 LYS 2.097 3.371 2.875 4 5 9 47 47 GLU 2.006 2.573 2.338 4 5 9 48 48 ASN 1.831 2.923 2.439 4 4 8 49 49 GLY .770 .000 .770 4 0 4 50 50 PRO .543 .994 .769 4 3 7 51 51 LYS .361 .942 .742 4 5 9 52 52 THR .274 .484 .379 4 3 7 53 53 VAL .356 .606 .479 4 3 7 54 54 LYS .494 1.268 1.001 4 5 9 55 55 GLU .358 1.500 1.143 4 5 9 56 56 VAL .443 .731 .584 4 3 7 57 57 LYS .198 .827 .630 4 5 9 58 58 LEU .283 .521 .419 4 4 8 59 59 ILE .561 .644 .604 4 4 8 60 60 SER .734 .942 .810 4 2 6 61 61 ALA .723 1.200 .840 4 1 5 62 62 GLY .483 .000 .483 4 0 4 63 63 LYS .489 2.462 1.864 4 5 9 64 64 VAL .468 1.348 .951 4 3 7 65 65 LEU .385 2.259 1.620 4 4 8 66 66 GLU .587 1.602 1.256 4 5 9 67 67 ASN 1.506 2.625 2.140 4 4 8 68 68 SER 1.522 2.344 1.837 4 2 6 69 69 LYS 1.031 1.379 1.237 4 5 9 70 70 THR .559 .848 .697 4 3 7 71 71 VAL .719 .749 .732 4 3 7 72 72 LYS .953 .877 .911 4 5 9 73 73 ASP .869 1.509 1.231 4 4 8 74 74 TYR 1.207 1.066 1.115 4 8 12 75 75 ARG 1.313 4.958 4.034 4 7 11 76 76 SER 1.643 3.004 2.193 4 2 6 77 77 PRO 1.486 2.152 1.802 4 3 7 78 78 VAL 1.761 3.952 2.910 4 3 7 79 79 SER 1.821 2.809 2.200 4 2 6 80 80 ASN 2.404 4.247 3.451 4 4 8 81 81 LEU 3.104 6.228 4.920 4 4 8 82 82 ALA 2.319 .742 2.100 4 1 5 83 83 GLY 2.508 .000 2.508 4 0 4 84 84 ALA 2.137 2.816 2.289 4 1 5 85 85 VAL 1.362 1.276 1.326 4 3 7 86 86 THR .551 .539 .546 4 3 7 87 87 THR .429 .492 .457 4 3 7 88 88 MET .471 1.027 .799 4 4 8 89 89 HIS .499 1.023 .853 4 6 10 90 90 VAL .501 .537 .517 4 3 7 91 91 ILE .593 .945 .789 4 4 8 92 92 ILE .839 1.256 1.068 4 4 8 93 93 GLN .895 1.013 .962 4 5 9 94 94 ALA 1.211 1.087 1.187 4 1 5 95 95 PRO 1.286 1.071 1.198 4 3 7 96 96 VAL 1.750 2.261 1.985 4 3 7 97 97 THR 1.579 2.574 2.065 4 3 7 98 98 GLU 1.569 5.718 4.388 4 5 9 99 99 LYS 2.057 4.933 3.925 4 5 9 100 100 GLU 2.514 4.797 3.948 4 5 9 101 101 LYS 3.866 3.432 3.601 3 5 8 ENDMDL Model RMS deviations: 1.8561 2.7530 2.3313 403 374 777 MODEL 16 1 1 GLU 8.503 10.263 9.521 4 5 9 2 2 ALA 6.001 6.261 6.054 4 1 5 3 3 GLU 4.904 6.893 6.089 4 5 9 4 4 VAL 2.282 3.178 2.703 4 3 7 5 5 HIS 2.021 5.670 4.575 4 6 10 6 6 ASN .995 1.249 1.129 4 4 8 7 7 GLN .644 1.350 1.094 4 5 9 8 8 LEU .687 1.790 1.356 4 4 8 9 9 GLU .606 .895 .780 4 5 9 10 10 ILE .428 .662 .557 4 4 8 11 11 LYS .311 .866 .678 4 5 9 12 12 PHE .375 .660 .573 4 7 11 13 13 ARG .750 2.019 1.673 4 7 11 14 14 LEU .931 1.129 1.035 4 4 8 15 15 THR 1.432 1.612 1.512 4 3 7 16 16 ASP 1.328 1.443 1.387 4 4 8 17 17 GLY 1.120 .000 1.120 4 0 4 18 18 SER .688 .555 .647 4 2 6 19 19 ASP .604 .986 .817 4 4 8 20 20 ILE .524 .652 .592 4 4 8 21 21 GLY .432 .000 .432 4 0 4 22 22 PRO .314 .442 .374 4 3 7 23 23 LYS .307 1.477 1.120 4 5 9 24 24 ALA .407 .455 .417 4 1 5 25 25 PHE .552 .712 .658 4 7 11 26 26 PRO .671 .697 .682 4 3 7 27 27 ASP .757 1.463 1.165 4 4 8 28 28 ALA .857 .962 .879 4 1 5 29 29 THR .722 .665 .699 4 3 7 30 30 THR .697 .889 .786 4 3 7 31 31 VAL .724 .789 .752 4 3 7 32 32 SER .744 2.117 1.365 4 2 6 33 33 ALA .614 .719 .636 4 1 5 34 34 LEU .525 .365 .452 4 4 8 35 35 LYS .761 2.055 1.614 4 5 9 36 36 GLU .833 1.813 1.461 4 5 9 37 37 THR .677 .672 .675 4 3 7 38 38 VAL .862 .998 .923 4 3 7 39 39 ILE 1.176 1.404 1.295 4 4 8 40 40 SER 1.133 1.226 1.165 4 2 6 41 41 GLU .927 1.127 1.043 4 5 9 42 42 TRP .827 1.050 .992 4 10 14 43 43 PRO .753 .740 .747 4 3 7 44 44 ARG 1.038 2.932 2.421 4 7 11 45 45 GLU 1.493 1.176 1.326 4 5 9 46 46 LYS 1.613 1.547 1.577 4 5 9 47 47 GLU 2.465 1.697 2.074 4 5 9 48 48 ASN 3.805 6.003 5.026 4 4 8 49 49 GLY 2.010 .000 2.010 4 0 4 50 50 PRO .884 .891 .887 4 3 7 51 51 LYS 1.258 1.772 1.564 4 5 9 52 52 THR 1.014 1.169 1.083 4 3 7 53 53 VAL 1.221 1.784 1.489 4 3 7 54 54 LYS .927 2.688 2.097 4 5 9 55 55 GLU .834 .896 .869 4 5 9 56 56 VAL .387 1.281 .888 4 3 7 57 57 LYS .427 1.277 .993 4 5 9 58 58 LEU .452 .963 .752 4 4 8 59 59 ILE .345 .452 .402 4 4 8 60 60 SER .516 1.207 .814 4 2 6 61 61 ALA .860 .815 .851 4 1 5 62 62 GLY .918 .000 .918 4 0 4 63 63 LYS .578 1.088 .898 4 5 9 64 64 VAL .795 .871 .828 4 3 7 65 65 LEU .601 .869 .747 4 4 8 66 66 GLU .903 .818 .857 4 5 9 67 67 ASN 1.678 2.164 1.936 4 4 8 68 68 SER 1.392 1.347 1.377 4 2 6 69 69 LYS 1.206 1.050 1.122 4 5 9 70 70 THR .915 .907 .912 4 3 7 71 71 VAL .664 .638 .653 4 3 7 72 72 LYS .678 1.754 1.383 4 5 9 73 73 ASP .565 1.260 .976 4 4 8 74 74 TYR .424 .864 .747 4 8 12 75 75 ARG .937 1.765 1.518 4 7 11 76 76 SER .873 1.683 1.205 4 2 6 77 77 PRO .992 1.184 1.079 4 3 7 78 78 VAL 1.161 2.583 1.905 4 3 7 79 79 SER 2.789 4.237 3.342 4 2 6 80 80 ASN 2.231 3.008 2.648 4 4 8 81 81 LEU 1.909 4.658 3.560 4 4 8 82 82 ALA 1.427 1.351 1.412 4 1 5 83 83 GLY .995 .000 .995 4 0 4 84 84 ALA .619 .821 .664 4 1 5 85 85 VAL .599 .571 .587 4 3 7 86 86 THR .573 1.062 .819 4 3 7 87 87 THR .380 .513 .442 4 3 7 88 88 MET .233 1.035 .750 4 4 8 89 89 HIS .330 1.819 1.424 4 6 10 90 90 VAL .492 .771 .627 4 3 7 91 91 ILE .516 .841 .698 4 4 8 92 92 ILE .415 .849 .668 4 4 8 93 93 GLN .649 1.596 1.266 4 5 9 94 94 ALA 1.169 .947 1.128 4 1 5 95 95 PRO 1.825 1.525 1.703 4 3 7 96 96 VAL 2.502 3.455 2.948 4 3 7 97 97 THR 3.660 2.661 3.270 4 3 7 98 98 GLU 4.585 8.535 7.058 4 5 9 99 99 LYS 4.746 6.680 5.899 4 5 9 100 100 GLU 4.483 3.228 3.837 4 5 9 101 101 LYS 5.233 6.227 5.874 3 5 8 ENDMDL Model RMS deviations: 1.8611 2.7373 2.3245 403 374 777 MODEL 17 1 1 GLU 7.407 9.151 8.421 4 5 9 2 2 ALA 5.768 7.683 6.199 4 1 5 3 3 GLU 4.524 1.876 3.324 4 5 9 4 4 VAL 4.851 7.492 6.124 4 3 7 5 5 HIS 2.168 4.502 3.747 4 6 10 6 6 ASN 1.775 4.722 3.567 4 4 8 7 7 GLN 1.605 1.721 1.670 4 5 9 8 8 LEU 1.253 1.275 1.264 4 4 8 9 9 GLU 1.209 2.019 1.707 4 5 9 10 10 ILE .917 .696 .814 4 4 8 11 11 LYS .633 1.144 .952 4 5 9 12 12 PHE .423 .852 .726 4 7 11 13 13 ARG .523 1.560 1.283 4 7 11 14 14 LEU .637 1.067 .879 4 4 8 15 15 THR .920 1.866 1.405 4 3 7 16 16 ASP .643 1.294 1.021 4 4 8 17 17 GLY .534 .000 .534 4 0 4 18 18 SER .410 .529 .453 4 2 6 19 19 ASP .706 1.126 .940 4 4 8 20 20 ILE 1.004 1.137 1.072 4 4 8 21 21 GLY 1.326 .000 1.326 4 0 4 22 22 PRO 1.443 1.511 1.473 4 3 7 23 23 LYS 1.335 2.369 1.978 4 5 9 24 24 ALA 1.403 1.719 1.472 4 1 5 25 25 PHE .988 1.530 1.358 4 7 11 26 26 PRO .821 .974 .890 4 3 7 27 27 ASP .608 1.393 1.074 4 4 8 28 28 ALA .635 .668 .641 4 1 5 29 29 THR .681 .858 .762 4 3 7 30 30 THR .728 .899 .806 4 3 7 31 31 VAL .787 .762 .776 4 3 7 32 32 SER .959 1.575 1.200 4 2 6 33 33 ALA .864 .757 .843 4 1 5 34 34 LEU .806 1.056 .939 4 4 8 35 35 LYS .993 3.916 2.993 4 5 9 36 36 GLU 1.431 2.105 1.837 4 5 9 37 37 THR 1.388 1.550 1.460 4 3 7 38 38 VAL 1.278 1.056 1.188 4 3 7 39 39 ILE 1.263 1.442 1.356 4 4 8 40 40 SER 1.239 1.433 1.307 4 2 6 41 41 GLU 1.221 1.432 1.343 4 5 9 42 42 TRP 1.016 1.124 1.094 4 10 14 43 43 PRO .918 .843 .887 4 3 7 44 44 ARG 1.042 3.950 3.213 4 7 11 45 45 GLU .731 1.403 1.154 4 5 9 46 46 LYS .639 2.120 1.636 4 5 9 47 47 GLU 1.289 2.955 2.364 4 5 9 48 48 ASN 2.205 4.137 3.315 4 4 8 49 49 GLY 1.149 .000 1.149 4 0 4 50 50 PRO .868 .878 .872 4 3 7 51 51 LYS 1.026 1.333 1.206 4 5 9 52 52 THR 1.259 1.011 1.160 4 3 7 53 53 VAL 1.668 2.273 1.951 4 3 7 54 54 LYS 1.478 1.614 1.555 4 5 9 55 55 GLU 1.198 1.709 1.503 4 5 9 56 56 VAL .892 1.519 1.202 4 3 7 57 57 LYS .700 .927 .834 4 5 9 58 58 LEU .666 1.762 1.332 4 4 8 59 59 ILE .477 .496 .486 4 4 8 60 60 SER .347 1.355 .832 4 2 6 61 61 ALA .294 .350 .306 4 1 5 62 62 GLY .212 .000 .212 4 0 4 63 63 LYS .247 .828 .639 4 5 9 64 64 VAL .260 1.428 .955 4 3 7 65 65 LEU .367 .737 .582 4 4 8 66 66 GLU .560 1.243 .999 4 5 9 67 67 ASN .628 1.848 1.380 4 4 8 68 68 SER .572 .689 .613 4 2 6 69 69 LYS .436 .922 .746 4 5 9 70 70 THR .287 .756 .540 4 3 7 71 71 VAL .379 .562 .466 4 3 7 72 72 LYS .455 1.216 .955 4 5 9 73 73 ASP .300 1.029 .758 4 4 8 74 74 TYR .701 1.399 1.212 4 8 12 75 75 ARG .500 2.337 1.888 4 7 11 76 76 SER .824 1.713 1.196 4 2 6 77 77 PRO 1.626 .907 1.365 4 3 7 78 78 VAL 2.564 4.538 3.547 4 3 7 79 79 SER 3.379 5.134 4.050 4 2 6 80 80 ASN 2.910 4.124 3.569 4 4 8 81 81 LEU 2.164 2.823 2.515 4 4 8 82 82 ALA 2.484 4.268 2.929 4 1 5 83 83 GLY 1.681 .000 1.681 4 0 4 84 84 ALA 1.653 2.173 1.769 4 1 5 85 85 VAL 1.000 .537 .834 4 3 7 86 86 THR .776 1.028 .893 4 3 7 87 87 THR .740 .745 .742 4 3 7 88 88 MET .520 1.896 1.391 4 4 8 89 89 HIS .481 2.624 2.055 4 6 10 90 90 VAL .152 1.625 1.070 4 3 7 91 91 ILE .127 .470 .344 4 4 8 92 92 ILE .432 .630 .540 4 4 8 93 93 GLN 1.157 1.318 1.249 4 5 9 94 94 ALA 1.975 2.000 1.980 4 1 5 95 95 PRO 1.631 1.818 1.714 4 3 7 96 96 VAL 1.335 1.665 1.485 4 3 7 97 97 THR 2.136 3.980 3.065 4 3 7 98 98 GLU 1.840 4.356 3.470 4 5 9 99 99 LYS 2.090 3.536 2.981 4 5 9 100 100 GLU 3.128 4.657 4.049 4 5 9 101 101 LYS 5.105 6.790 6.212 3 5 8 ENDMDL Model RMS deviations: 1.7341 2.6091 2.1992 403 374 777 MODEL 18 1 1 GLU 5.665 7.098 6.500 4 5 9 2 2 ALA 6.099 6.710 6.226 4 1 5 3 3 GLU 4.547 6.623 5.793 4 5 9 4 4 VAL 3.001 2.302 2.724 4 3 7 5 5 HIS 1.353 3.713 3.001 4 6 10 6 6 ASN 1.179 2.877 2.199 4 4 8 7 7 GLN .985 1.264 1.149 4 5 9 8 8 LEU .791 .817 .804 4 4 8 9 9 GLU .698 1.009 .885 4 5 9 10 10 ILE .518 .607 .564 4 4 8 11 11 LYS .420 1.189 .929 4 5 9 12 12 PHE .367 .685 .590 4 7 11 13 13 ARG .540 1.659 1.363 4 7 11 14 14 LEU .587 1.448 1.105 4 4 8 15 15 THR .818 1.150 .974 4 3 7 16 16 ASP .913 1.301 1.124 4 4 8 17 17 GLY .899 .000 .899 4 0 4 18 18 SER .711 .668 .697 4 2 6 19 19 ASP .497 .877 .713 4 4 8 20 20 ILE .335 .582 .475 4 4 8 21 21 GLY .296 .000 .296 4 0 4 22 22 PRO .435 .502 .465 4 3 7 23 23 LYS .521 1.521 1.186 4 5 9 24 24 ALA .653 .796 .684 4 1 5 25 25 PHE .660 .755 .722 4 7 11 26 26 PRO .680 .905 .785 4 3 7 27 27 ASP .519 1.529 1.141 4 4 8 28 28 ALA .803 .968 .839 4 1 5 29 29 THR .721 .760 .738 4 3 7 30 30 THR .722 .853 .781 4 3 7 31 31 VAL .697 .913 .797 4 3 7 32 32 SER .462 .781 .588 4 2 6 33 33 ALA .762 .928 .798 4 1 5 34 34 LEU 1.029 1.506 1.290 4 4 8 35 35 LYS .754 1.130 .981 4 5 9 36 36 GLU .323 .975 .758 4 5 9 37 37 THR .488 .688 .582 4 3 7 38 38 VAL .440 .596 .513 4 3 7 39 39 ILE .446 .675 .572 4 4 8 40 40 SER .528 .967 .705 4 2 6 41 41 GLU .556 1.530 1.199 4 5 9 42 42 TRP 1.079 1.063 1.067 4 10 14 43 43 PRO 1.480 .609 1.187 4 3 7 44 44 ARG 2.633 4.979 4.278 4 7 11 45 45 GLU 1.300 2.302 1.923 4 5 9 46 46 LYS 1.465 5.251 4.034 4 5 9 47 47 GLU 2.747 7.800 6.095 4 5 9 48 48 ASN 2.641 3.572 3.141 4 4 8 49 49 GLY 1.630 .000 1.630 4 0 4 50 50 PRO .785 .922 .847 4 3 7 51 51 LYS 1.349 4.096 3.183 4 5 9 52 52 THR .571 .583 .576 4 3 7 53 53 VAL .370 .693 .533 4 3 7 54 54 LYS .292 1.594 1.204 4 5 9 55 55 GLU .335 2.007 1.513 4 5 9 56 56 VAL .595 1.315 .971 4 3 7 57 57 LYS .540 1.231 .985 4 5 9 58 58 LEU .600 1.227 .966 4 4 8 59 59 ILE .592 .585 .589 4 4 8 60 60 SER .634 1.134 .835 4 2 6 61 61 ALA .724 .748 .729 4 1 5 62 62 GLY .763 .000 .763 4 0 4 63 63 LYS .647 1.886 1.471 4 5 9 64 64 VAL .633 .872 .745 4 3 7 65 65 LEU .702 1.069 .904 4 4 8 66 66 GLU .646 1.704 1.341 4 5 9 67 67 ASN 1.013 1.565 1.318 4 4 8 68 68 SER .751 .823 .776 4 2 6 69 69 LYS .669 1.096 .931 4 5 9 70 70 THR .623 .753 .682 4 3 7 71 71 VAL .835 .830 .833 4 3 7 72 72 LYS .690 1.754 1.386 4 5 9 73 73 ASP .402 .815 .643 4 4 8 74 74 TYR .730 1.899 1.607 4 8 12 75 75 ARG 1.413 1.630 1.555 4 7 11 76 76 SER 1.624 2.416 1.925 4 2 6 77 77 PRO 1.942 2.209 2.061 4 3 7 78 78 VAL 1.995 4.800 3.486 4 3 7 79 79 SER 1.219 3.079 2.037 4 2 6 80 80 ASN 2.334 3.071 2.727 4 4 8 81 81 LEU 1.968 2.443 2.218 4 4 8 82 82 ALA 2.785 4.351 3.161 4 1 5 83 83 GLY 1.228 .000 1.228 4 0 4 84 84 ALA .554 .894 .637 4 1 5 85 85 VAL .587 .640 .610 4 3 7 86 86 THR .542 1.098 .827 4 3 7 87 87 THR .633 .665 .647 4 3 7 88 88 MET .561 .968 .791 4 4 8 89 89 HIS .486 2.777 2.173 4 6 10 90 90 VAL .465 .795 .628 4 3 7 91 91 ILE .366 .780 .609 4 4 8 92 92 ILE .291 .783 .591 4 4 8 93 93 GLN .312 .857 .672 4 5 9 94 94 ALA .304 .373 .319 4 1 5 95 95 PRO .232 .273 .250 4 3 7 96 96 VAL .702 .840 .764 4 3 7 97 97 THR 1.332 3.589 2.556 4 3 7 98 98 GLU 2.171 3.913 3.256 4 5 9 99 99 LYS 3.291 4.269 3.865 4 5 9 100 100 GLU 5.483 7.868 6.910 4 5 9 101 101 LYS 4.222 4.872 4.639 3 5 8 ENDMDL Model RMS deviations: 1.5949 2.6724 2.1811 403 374 777 MODEL 19 1 1 GLU 8.706 11.059 10.081 4 5 9 2 2 ALA 7.070 7.432 7.144 4 1 5 3 3 GLU 6.336 9.210 8.060 4 5 9 4 4 VAL 2.768 3.221 2.971 4 3 7 5 5 HIS 1.753 4.353 3.550 4 6 10 6 6 ASN .536 2.788 2.007 4 4 8 7 7 GLN .473 2.431 1.839 4 5 9 8 8 LEU .457 .651 .562 4 4 8 9 9 GLU .451 .915 .745 4 5 9 10 10 ILE .509 .439 .476 4 4 8 11 11 LYS .456 1.164 .919 4 5 9 12 12 PHE .651 1.329 1.130 4 7 11 13 13 ARG .720 1.243 1.083 4 7 11 14 14 LEU .721 1.070 .913 4 4 8 15 15 THR .784 2.050 1.467 4 3 7 16 16 ASP .802 .977 .894 4 4 8 17 17 GLY .820 .000 .820 4 0 4 18 18 SER .828 .936 .865 4 2 6 19 19 ASP .845 1.134 1.000 4 4 8 20 20 ILE .809 1.152 .995 4 4 8 21 21 GLY .834 .000 .834 4 0 4 22 22 PRO .757 .753 .755 4 3 7 23 23 LYS .675 2.139 1.657 4 5 9 24 24 ALA .690 .794 .712 4 1 5 25 25 PHE .593 1.357 1.140 4 7 11 26 26 PRO .602 .635 .616 4 3 7 27 27 ASP .606 1.746 1.307 4 4 8 28 28 ALA .651 .658 .652 4 1 5 29 29 THR .603 .673 .634 4 3 7 30 30 THR .786 .712 .755 4 3 7 31 31 VAL .765 .757 .761 4 3 7 32 32 SER 1.116 1.962 1.454 4 2 6 33 33 ALA 1.037 1.089 1.048 4 1 5 34 34 LEU .837 .947 .894 4 4 8 35 35 LYS .738 1.462 1.196 4 5 9 36 36 GLU .742 .969 .875 4 5 9 37 37 THR .800 .906 .847 4 3 7 38 38 VAL .793 .811 .801 4 3 7 39 39 ILE .950 .973 .961 4 4 8 40 40 SER 1.202 1.449 1.289 4 2 6 41 41 GLU 1.079 1.479 1.316 4 5 9 42 42 TRP 1.234 .801 .945 4 10 14 43 43 PRO 1.432 1.353 1.398 4 3 7 44 44 ARG 1.852 4.415 3.695 4 7 11 45 45 GLU 1.782 2.783 2.391 4 5 9 46 46 LYS 1.455 2.129 1.860 4 5 9 47 47 GLU 1.321 2.280 1.914 4 5 9 48 48 ASN .654 1.914 1.431 4 4 8 49 49 GLY .475 .000 .475 4 0 4 50 50 PRO .496 .424 .466 4 3 7 51 51 LYS .696 2.401 1.849 4 5 9 52 52 THR .593 .681 .633 4 3 7 53 53 VAL .645 1.189 .919 4 3 7 54 54 LYS .494 1.060 .856 4 5 9 55 55 GLU .323 1.018 .789 4 5 9 56 56 VAL .296 1.253 .850 4 3 7 57 57 LYS .200 .555 .435 4 5 9 58 58 LEU .300 1.191 .869 4 4 8 59 59 ILE .316 .751 .576 4 4 8 60 60 SER .308 1.158 .714 4 2 6 61 61 ALA .500 .393 .480 4 1 5 62 62 GLY .650 .000 .650 4 0 4 63 63 LYS .533 1.506 1.178 4 5 9 64 64 VAL .344 .926 .660 4 3 7 65 65 LEU .528 1.393 1.053 4 4 8 66 66 GLU .709 1.588 1.275 4 5 9 67 67 ASN .580 1.523 1.153 4 4 8 68 68 SER .569 .597 .578 4 2 6 69 69 LYS .593 1.548 1.220 4 5 9 70 70 THR .633 .981 .801 4 3 7 71 71 VAL .470 .526 .494 4 3 7 72 72 LYS .521 1.237 .985 4 5 9 73 73 ASP .509 .968 .773 4 4 8 74 74 TYR .436 1.292 1.084 4 8 12 75 75 ARG .380 2.282 1.835 4 7 11 76 76 SER .619 1.628 1.067 4 2 6 77 77 PRO .796 1.685 1.257 4 3 7 78 78 VAL .992 2.507 1.804 4 3 7 79 79 SER 2.293 3.726 2.852 4 2 6 80 80 ASN 2.336 1.653 2.024 4 4 8 81 81 LEU 2.052 4.544 3.526 4 4 8 82 82 ALA 1.364 3.097 1.846 4 1 5 83 83 GLY 1.496 .000 1.496 4 0 4 84 84 ALA 1.257 1.953 1.424 4 1 5 85 85 VAL 1.260 2.013 1.626 4 3 7 86 86 THR .638 .429 .558 4 3 7 87 87 THR .504 .505 .505 4 3 7 88 88 MET .447 .695 .584 4 4 8 89 89 HIS .432 2.399 1.879 4 6 10 90 90 VAL .223 .502 .369 4 3 7 91 91 ILE .141 .715 .515 4 4 8 92 92 ILE .225 .628 .471 4 4 8 93 93 GLN .655 1.392 1.126 4 5 9 94 94 ALA .729 .821 .749 4 1 5 95 95 PRO 1.092 1.464 1.265 4 3 7 96 96 VAL 1.284 1.160 1.232 4 3 7 97 97 THR 2.758 3.689 3.190 4 3 7 98 98 GLU 3.970 5.835 5.091 4 5 9 99 99 LYS 5.984 9.609 8.198 4 5 9 100 100 GLU 4.821 2.551 3.734 4 5 9 101 101 LYS 4.883 7.285 6.489 3 5 8 ENDMDL Model RMS deviations: 1.8596 2.8889 2.4106 403 374 777 MODEL 20 1 1 GLU 4.249 4.356 4.308 4 5 9 2 2 ALA 3.039 3.303 3.094 4 1 5 3 3 GLU 1.962 3.533 2.941 4 5 9 4 4 VAL 1.141 1.703 1.410 4 3 7 5 5 HIS .867 3.922 3.087 4 6 10 6 6 ASN 1.660 4.056 3.099 4 4 8 7 7 GLN 1.232 2.402 1.970 4 5 9 8 8 LEU .758 2.115 1.589 4 4 8 9 9 GLU .613 1.200 .983 4 5 9 10 10 ILE .339 .289 .315 4 4 8 11 11 LYS .329 .470 .413 4 5 9 12 12 PHE .308 .792 .658 4 7 11 13 13 ARG .412 1.666 1.352 4 7 11 14 14 LEU .466 1.501 1.111 4 4 8 15 15 THR .796 1.325 1.056 4 3 7 16 16 ASP .627 2.884 2.087 4 4 8 17 17 GLY .701 .000 .701 4 0 4 18 18 SER .481 .568 .512 4 2 6 19 19 ASP .516 1.012 .804 4 4 8 20 20 ILE .511 .767 .652 4 4 8 21 21 GLY .571 .000 .571 4 0 4 22 22 PRO .725 .833 .773 4 3 7 23 23 LYS .724 1.953 1.533 4 5 9 24 24 ALA .839 .960 .865 4 1 5 25 25 PHE .815 .771 .787 4 7 11 26 26 PRO .941 .925 .934 4 3 7 27 27 ASP 1.103 2.534 1.954 4 4 8 28 28 ALA 1.130 1.244 1.153 4 1 5 29 29 THR .921 .917 .919 4 3 7 30 30 THR .773 .940 .848 4 3 7 31 31 VAL .806 1.065 .926 4 3 7 32 32 SER .646 1.115 .832 4 2 6 33 33 ALA .338 .287 .329 4 1 5 34 34 LEU .316 .441 .383 4 4 8 35 35 LYS .335 .856 .676 4 5 9 36 36 GLU .411 .987 .785 4 5 9 37 37 THR .389 .471 .426 4 3 7 38 38 VAL .356 .616 .485 4 3 7 39 39 ILE .608 .700 .656 4 4 8 40 40 SER .605 .607 .606 4 2 6 41 41 GLU .734 2.963 2.262 4 5 9 42 42 TRP .619 .968 .883 4 10 14 43 43 PRO .656 .776 .710 4 3 7 44 44 ARG 1.395 4.231 3.478 4 7 11 45 45 GLU 1.109 1.712 1.475 4 5 9 46 46 LYS .814 1.876 1.500 4 5 9 47 47 GLU .910 2.241 1.777 4 5 9 48 48 ASN 1.647 2.558 2.151 4 4 8 49 49 GLY 1.174 .000 1.174 4 0 4 50 50 PRO .858 .992 .918 4 3 7 51 51 LYS .401 2.957 2.220 4 5 9 52 52 THR .362 .529 .442 4 3 7 53 53 VAL .559 1.568 1.110 4 3 7 54 54 LYS .929 1.652 1.378 4 5 9 55 55 GLU .781 1.790 1.432 4 5 9 56 56 VAL .285 .765 .545 4 3 7 57 57 LYS .259 1.643 1.237 4 5 9 58 58 LEU .196 .414 .324 4 4 8 59 59 ILE .371 1.116 .831 4 4 8 60 60 SER .793 1.600 1.128 4 2 6 61 61 ALA 1.104 1.281 1.142 4 1 5 62 62 GLY .860 .000 .860 4 0 4 63 63 LYS .759 2.822 2.163 4 5 9 64 64 VAL .647 .901 .766 4 3 7 65 65 LEU .745 .873 .812 4 4 8 66 66 GLU .924 1.366 1.190 4 5 9 67 67 ASN 1.137 1.475 1.317 4 4 8 68 68 SER .808 .983 .870 4 2 6 69 69 LYS .785 1.145 1.001 4 5 9 70 70 THR .649 1.076 .859 4 3 7 71 71 VAL .599 .730 .658 4 3 7 72 72 LYS .596 3.095 2.341 4 5 9 73 73 ASP .704 1.378 1.094 4 4 8 74 74 TYR 1.066 1.518 1.384 4 8 12 75 75 ARG 1.215 4.775 3.879 4 7 11 76 76 SER 1.579 3.609 2.450 4 2 6 77 77 PRO 1.566 2.668 2.110 4 3 7 78 78 VAL .922 3.578 2.444 4 3 7 79 79 SER 2.365 4.358 3.172 4 2 6 80 80 ASN 4.605 5.959 5.325 4 4 8 81 81 LEU 3.698 4.068 3.888 4 4 8 82 82 ALA 3.286 5.099 3.720 4 1 5 83 83 GLY 1.699 .000 1.699 4 0 4 84 84 ALA .959 1.049 .978 4 1 5 85 85 VAL .593 .658 .622 4 3 7 86 86 THR .234 .236 .235 4 3 7 87 87 THR .282 .545 .416 4 3 7 88 88 MET .255 1.259 .908 4 4 8 89 89 HIS .227 2.098 1.631 4 6 10 90 90 VAL .381 1.680 1.137 4 3 7 91 91 ILE .364 1.001 .753 4 4 8 92 92 ILE .335 .621 .499 4 4 8 93 93 GLN .746 1.661 1.334 4 5 9 94 94 ALA .979 .835 .952 4 1 5 95 95 PRO 1.447 1.547 1.491 4 3 7 96 96 VAL 1.736 2.033 1.869 4 3 7 97 97 THR 2.761 4.347 3.529 4 3 7 98 98 GLU 2.146 5.400 4.272 4 5 9 99 99 LYS 1.468 3.363 2.691 4 5 9 100 100 GLU 2.167 5.147 4.099 4 5 9 101 101 LYS 2.656 4.071 3.606 3 5 8 ENDMDL Model RMS deviations: 1.2969 2.3994 1.9088 403 374 777 ALL MODELS 1 1 GLU 6.861 8.199 7.633 80 100 180 2 2 ALA 5.838 6.490 5.974 80 20 100 3 3 GLU 5.043 7.344 6.424 80 100 180 4 4 VAL 3.566 4.003 3.759 80 60 140 5 5 HIS 2.457 5.429 4.483 80 120 200 6 6 ASN 1.218 3.021 2.303 80 80 160 7 7 GLN .944 1.695 1.411 80 100 180 8 8 LEU .709 1.175 .970 80 80 160 9 9 GLU .652 1.134 .950 80 100 180 10 10 ILE .567 .541 .554 80 80 160 11 11 LYS .589 1.155 .947 80 100 180 12 12 PHE .665 1.053 .931 80 140 220 13 13 ARG .824 1.603 1.372 80 140 220 14 14 LEU .952 1.428 1.214 80 80 160 15 15 THR 1.197 1.610 1.389 80 60 140 16 16 ASP 1.328 1.812 1.589 80 80 160 17 17 GLY 1.230 .000 1.230 80 0 80 18 18 SER 1.060 1.144 1.089 80 40 120 19 19 ASP .958 1.435 1.220 80 80 160 20 20 ILE .847 1.045 .951 80 80 160 21 21 GLY .856 .000 .856 80 0 80 22 22 PRO .810 .840 .823 80 60 140 23 23 LYS .743 1.911 1.508 80 100 180 24 24 ALA .802 .926 .828 80 20 100 25 25 PHE .677 1.030 .918 80 140 220 26 26 PRO .692 .799 .740 80 60 140 27 27 ASP .693 1.755 1.334 80 80 160 28 28 ALA .797 .894 .818 80 20 100 29 29 THR .704 .745 .722 80 60 140 30 30 THR .743 .938 .832 80 60 140 31 31 VAL .739 .796 .764 80 60 140 32 32 SER .855 1.260 1.008 80 40 120 33 33 ALA .771 .834 .784 80 20 100 34 34 LEU .726 .831 .780 80 80 160 35 35 LYS .806 1.578 1.293 80 100 180 36 36 GLU .847 1.424 1.202 80 100 180 37 37 THR .760 .837 .794 80 60 140 38 38 VAL .789 .927 .850 80 60 140 39 39 ILE .922 1.163 1.049 80 80 160 40 40 SER 1.016 1.137 1.058 80 40 120 41 41 GLU .987 1.519 1.309 80 100 180 42 42 TRP 1.043 1.041 1.042 80 200 280 43 43 PRO 1.282 1.183 1.240 80 60 140 44 44 ARG 1.691 3.903 3.276 80 140 220 45 45 GLU 1.653 2.358 2.074 80 100 180 46 46 LYS 1.604 3.277 2.667 80 100 180 47 47 GLU 1.809 3.374 2.789 80 100 180 48 48 ASN 2.112 3.538 2.913 80 80 160 49 49 GLY 1.320 .000 1.320 80 0 80 50 50 PRO .934 1.213 1.062 80 60 140 51 51 LYS 1.205 2.726 2.185 80 100 180 52 52 THR .913 1.075 .986 80 60 140 53 53 VAL 1.026 1.601 1.304 80 60 140 54 54 LYS 1.068 2.082 1.707 80 100 180 55 55 GLU .861 1.613 1.333 80 100 180 56 56 VAL .687 1.117 .897 80 60 140 57 57 LYS .568 1.514 1.190 80 100 180 58 58 LEU .525 .885 .728 80 80 160 59 59 ILE .560 .877 .736 80 80 160 60 60 SER .691 1.199 .893 80 40 120 61 61 ALA .957 1.014 .969 80 20 100 62 62 GLY .916 .000 .916 80 0 80 63 63 LYS .719 1.751 1.390 80 100 180 64 64 VAL .655 1.220 .940 80 60 140 65 65 LEU .623 1.158 .930 80 80 160 66 66 GLU .744 1.644 1.322 80 100 180 67 67 ASN 1.026 1.717 1.414 80 80 160 68 68 SER .991 1.270 1.092 80 40 120 69 69 LYS .796 1.409 1.177 80 100 180 70 70 THR .620 .911 .758 80 60 140 71 71 VAL .586 .600 .592 80 60 140 72 72 LYS .674 1.619 1.288 80 100 180 73 73 ASP .707 1.256 1.019 80 80 160 74 74 TYR .813 1.393 1.230 80 160 240 75 75 ARG .902 2.930 2.400 80 140 220 76 76 SER 1.383 2.272 1.731 80 40 120 77 77 PRO 1.798 1.792 1.795 80 60 140 78 78 VAL 2.690 4.387 3.519 80 60 140 79 79 SER 2.679 4.437 3.369 80 40 120 80 80 ASN 2.932 4.154 3.595 80 80 160 81 81 LEU 2.413 4.120 3.376 80 80 160 82 82 ALA 2.341 3.408 2.589 80 20 100 83 83 GLY 1.751 .000 1.751 80 0 80 84 84 ALA 1.488 1.880 1.574 80 20 100 85 85 VAL .970 1.096 1.026 80 60 140 86 86 THR .617 .757 .680 80 60 140 87 87 THR .603 .847 .717 80 60 140 88 88 MET .513 1.027 .812 80 80 160 89 89 HIS .551 1.956 1.555 80 120 200 90 90 VAL .610 .930 .764 80 60 140 91 91 ILE .671 1.092 .906 80 80 160 92 92 ILE .825 1.079 .960 80 80 160 93 93 GLN .878 1.796 1.461 80 100 180 94 94 ALA 1.103 1.155 1.114 80 20 100 95 95 PRO 1.293 1.336 1.312 80 60 140 96 96 VAL 1.678 2.204 1.921 80 60 140 97 97 THR 2.418 3.428 2.894 80 60 140 98 98 GLU 3.245 5.976 4.952 80 100 180 99 99 LYS 4.320 5.941 5.283 80 100 180 100 100 GLU 5.766 6.718 6.312 80 100 180 101 101 LYS 6.828 8.618 7.994 60 100 160 ENDMDL Overall RMS deviation: 1.8594 2.8521 2.3893 8060 7480 15540