MODEL 1 1 1 GLU 4.499 7.047 6.049 4 5 9 2 2 ALA 6.070 7.547 6.392 4 1 5 3 3 GLU 4.811 8.293 6.964 4 5 9 4 4 VAL 3.408 1.578 2.776 4 3 7 5 5 HIS 1.980 5.458 4.409 4 6 10 6 6 ASN 1.543 4.523 3.379 4 4 8 7 7 GLN 1.424 1.152 1.280 4 5 9 8 8 LEU .667 1.580 1.213 4 4 8 9 9 GLU .491 1.370 1.073 4 5 9 10 10 ILE .574 .518 .547 4 4 8 11 11 LYS 1.018 1.234 1.143 4 5 9 12 12 PHE 1.328 1.096 1.185 4 7 11 13 13 ARG 1.553 1.386 1.449 4 7 11 14 14 LEU 1.615 1.701 1.659 4 4 8 15 15 THR 1.617 1.756 1.678 4 3 7 16 16 ASP 1.738 1.335 1.550 4 4 8 17 17 GLY 1.891 .000 1.891 4 0 4 18 18 SER 1.681 1.653 1.671 4 2 6 19 19 ASP 1.342 1.401 1.372 4 4 8 20 20 ILE 1.272 1.582 1.436 4 4 8 21 21 GLY 1.010 .000 1.010 4 0 4 22 22 PRO .816 .946 .874 4 3 7 23 23 LYS .542 2.828 2.139 4 5 9 24 24 ALA .375 .355 .371 4 1 5 25 25 PHE .487 .901 .777 4 7 11 26 26 PRO .653 .879 .758 4 3 7 27 27 ASP .719 1.202 .990 4 4 8 28 28 ALA .521 .498 .517 4 1 5 29 29 THR .627 1.083 .853 4 3 7 30 30 THR .359 .450 .401 4 3 7 31 31 VAL .366 .432 .396 4 3 7 32 32 SER .459 1.077 .726 4 2 6 33 33 ALA .400 .239 .374 4 1 5 34 34 LEU .531 .562 .547 4 4 8 35 35 LYS .701 1.054 .914 4 5 9 36 36 GLU .530 1.161 .935 4 5 9 37 37 THR .589 .495 .551 4 3 7 38 38 VAL .681 1.363 1.030 4 3 7 39 39 ILE .598 1.028 .841 4 4 8 40 40 SER .577 .839 .676 4 2 6 41 41 GLU .654 1.240 1.022 4 5 9 42 42 TRP 1.070 1.159 1.135 4 10 14 43 43 PRO 1.742 2.048 1.879 4 3 7 44 44 ARG 2.336 3.867 3.391 4 7 11 45 45 GLU 2.395 2.026 2.198 4 5 9 46 46 LYS 1.559 .935 1.251 4 5 9 47 47 GLU 1.730 3.877 3.112 4 5 9 48 48 ASN 1.530 2.982 2.370 4 4 8 49 49 GLY 1.323 .000 1.323 4 0 4 50 50 PRO 1.596 1.331 1.488 4 3 7 51 51 LYS 1.701 2.737 2.334 4 5 9 52 52 THR 1.163 1.494 1.315 4 3 7 53 53 VAL 1.024 1.104 1.059 4 3 7 54 54 LYS 1.065 2.664 2.109 4 5 9 55 55 GLU 1.024 2.054 1.676 4 5 9 56 56 VAL .753 1.025 .880 4 3 7 57 57 LYS .758 1.635 1.319 4 5 9 58 58 LEU .859 1.274 1.086 4 4 8 59 59 ILE 1.723 1.780 1.752 4 4 8 60 60 SER 2.534 1.418 2.225 4 2 6 61 61 ALA 4.824 4.102 4.689 4 1 5 62 62 GLY 3.224 .000 3.224 4 0 4 63 63 LYS 2.268 2.386 2.334 4 5 9 64 64 VAL 1.564 1.813 1.675 4 3 7 65 65 LEU .945 1.063 1.006 4 4 8 66 66 GLU 1.465 4.595 3.562 4 5 9 67 67 ASN .886 1.892 1.478 4 4 8 68 68 SER 1.219 1.694 1.395 4 2 6 69 69 LYS .760 2.546 1.964 4 5 9 70 70 THR .604 1.430 1.041 4 3 7 71 71 VAL .632 .808 .713 4 3 7 72 72 LYS .804 1.611 1.315 4 5 9 73 73 ASP .666 2.344 1.723 4 4 8 74 74 TYR 1.567 1.629 1.608 4 8 12 75 75 ARG 2.073 1.635 1.807 4 7 11 76 76 SER 2.648 2.204 2.509 4 2 6 77 77 PRO 2.974 2.900 2.942 4 3 7 78 78 VAL 4.693 4.310 4.533 4 3 7 79 79 SER 4.416 7.153 5.482 4 2 6 80 80 ASN 3.316 3.035 3.179 4 4 8 81 81 LEU 2.414 4.252 3.457 4 4 8 82 82 ALA 2.754 4.052 3.058 4 1 5 83 83 GLY 2.161 .000 2.161 4 0 4 84 84 ALA 1.140 1.776 1.293 4 1 5 85 85 VAL .378 .947 .682 4 3 7 86 86 THR .728 .875 .794 4 3 7 87 87 THR 1.149 1.074 1.118 4 3 7 88 88 MET 1.547 4.605 3.435 4 4 8 89 89 HIS 1.680 1.991 1.873 4 6 10 90 90 VAL 1.591 1.794 1.681 4 3 7 91 91 ILE 1.016 1.577 1.326 4 4 8 92 92 ILE .766 1.520 1.204 4 4 8 93 93 GLN 1.135 1.673 1.459 4 5 9 94 94 ALA 1.885 1.993 1.907 4 1 5 95 95 PRO 2.746 2.130 2.501 4 3 7 96 96 VAL 3.229 4.649 3.901 4 3 7 97 97 THR 2.515 2.775 2.629 4 3 7 98 98 GLU 3.739 6.031 5.140 4 5 9 99 99 LYS 3.848 2.556 3.195 4 5 9 100 100 GLU 5.728 8.394 7.330 4 5 9 101 101 LYS 6.869 5.808 6.227 3 5 8 ENDMDL Model RMS deviations: 2.1349 2.9073 2.5362 403 374 777 MODEL 2 1 1 GLU 2.150 4.533 3.670 4 5 9 2 2 ALA 1.248 1.037 1.209 4 1 5 3 3 GLU 2.524 5.625 4.518 4 5 9 4 4 VAL 1.374 .870 1.185 4 3 7 5 5 HIS 1.637 4.935 3.960 4 6 10 6 6 ASN 1.576 4.505 3.375 4 4 8 7 7 GLN 1.062 1.182 1.130 4 5 9 8 8 LEU .586 2.527 1.834 4 4 8 9 9 GLU .571 1.487 1.172 4 5 9 10 10 ILE .346 .302 .325 4 4 8 11 11 LYS .505 1.893 1.450 4 5 9 12 12 PHE .442 1.692 1.376 4 7 11 13 13 ARG .458 2.024 1.638 4 7 11 14 14 LEU .623 1.500 1.148 4 4 8 15 15 THR .607 1.165 .890 4 3 7 16 16 ASP .687 1.198 .977 4 4 8 17 17 GLY .705 .000 .705 4 0 4 18 18 SER .623 1.010 .774 4 2 6 19 19 ASP .524 1.211 .933 4 4 8 20 20 ILE .295 1.656 1.190 4 4 8 21 21 GLY .659 .000 .659 4 0 4 22 22 PRO .462 .603 .527 4 3 7 23 23 LYS .325 1.014 .786 4 5 9 24 24 ALA .540 .631 .560 4 1 5 25 25 PHE .727 1.049 .945 4 7 11 26 26 PRO .866 .771 .827 4 3 7 27 27 ASP 1.016 1.320 1.178 4 4 8 28 28 ALA .978 1.087 1.001 4 1 5 29 29 THR .785 .981 .875 4 3 7 30 30 THR .768 1.961 1.409 4 3 7 31 31 VAL .622 .687 .651 4 3 7 32 32 SER .671 1.229 .897 4 2 6 33 33 ALA .698 .949 .755 4 1 5 34 34 LEU .550 .548 .549 4 4 8 35 35 LYS .473 1.749 1.341 4 5 9 36 36 GLU .438 .803 .666 4 5 9 37 37 THR .804 .903 .848 4 3 7 38 38 VAL 1.083 1.307 1.184 4 3 7 39 39 ILE 1.057 1.020 1.039 4 4 8 40 40 SER 1.140 .754 1.028 4 2 6 41 41 GLU 1.026 1.391 1.242 4 5 9 42 42 TRP 1.113 1.051 1.069 4 10 14 43 43 PRO 1.128 1.221 1.169 4 3 7 44 44 ARG 1.204 1.826 1.628 4 7 11 45 45 GLU 1.441 2.470 2.077 4 5 9 46 46 LYS 2.084 2.765 2.486 4 5 9 47 47 GLU 2.913 3.947 3.525 4 5 9 48 48 ASN 3.369 5.218 4.392 4 4 8 49 49 GLY 1.945 .000 1.945 4 0 4 50 50 PRO 1.143 .889 1.042 4 3 7 51 51 LYS 1.909 3.064 2.615 4 5 9 52 52 THR 1.876 2.040 1.948 4 3 7 53 53 VAL 1.934 2.684 2.286 4 3 7 54 54 LYS 1.718 1.830 1.781 4 5 9 55 55 GLU 1.612 2.610 2.223 4 5 9 56 56 VAL 1.108 1.540 1.311 4 3 7 57 57 LYS .809 2.189 1.719 4 5 9 58 58 LEU .529 1.161 .902 4 4 8 59 59 ILE .611 .675 .644 4 4 8 60 60 SER .979 1.125 1.030 4 2 6 61 61 ALA 2.392 2.020 2.322 4 1 5 62 62 GLY .836 .000 .836 4 0 4 63 63 LYS .752 1.629 1.314 4 5 9 64 64 VAL .613 1.261 .947 4 3 7 65 65 LEU .735 1.371 1.100 4 4 8 66 66 GLU 1.139 2.293 1.870 4 5 9 67 67 ASN 1.484 1.368 1.427 4 4 8 68 68 SER 1.500 1.674 1.560 4 2 6 69 69 LYS 1.351 1.666 1.534 4 5 9 70 70 THR 1.153 1.561 1.343 4 3 7 71 71 VAL 1.199 1.653 1.411 4 3 7 72 72 LYS 1.418 1.628 1.538 4 5 9 73 73 ASP 2.283 4.056 3.291 4 4 8 74 74 TYR 2.602 1.773 2.087 4 8 12 75 75 ARG 2.890 4.052 3.672 4 7 11 76 76 SER 3.334 5.497 4.181 4 2 6 77 77 PRO 3.226 4.178 3.664 4 3 7 78 78 VAL 4.620 7.665 6.114 4 3 7 79 79 SER 4.867 6.991 5.664 4 2 6 80 80 ASN 3.147 2.809 2.983 4 4 8 81 81 LEU 3.405 6.600 5.251 4 4 8 82 82 ALA 2.023 3.799 2.482 4 1 5 83 83 GLY 1.693 .000 1.693 4 0 4 84 84 ALA 1.738 1.897 1.771 4 1 5 85 85 VAL .891 1.168 1.019 4 3 7 86 86 THR .715 1.030 .864 4 3 7 87 87 THR .566 .525 .549 4 3 7 88 88 MET .461 .831 .672 4 4 8 89 89 HIS .699 .668 .680 4 6 10 90 90 VAL .788 .806 .796 4 3 7 91 91 ILE .693 .693 .693 4 4 8 92 92 ILE .956 1.170 1.068 4 4 8 93 93 GLN 1.317 2.113 1.803 4 5 9 94 94 ALA 1.520 1.417 1.500 4 1 5 95 95 PRO 2.438 2.176 2.329 4 3 7 96 96 VAL 3.229 4.501 3.826 4 3 7 97 97 THR 4.292 5.086 4.649 4 3 7 98 98 GLU 3.436 2.790 3.094 4 5 9 99 99 LYS 3.144 4.532 3.975 4 5 9 100 100 GLU 1.780 3.682 2.990 4 5 9 101 101 LYS .956 3.242 2.629 3 5 8 ENDMDL Model RMS deviations: 1.7259 2.6293 2.2074 403 374 777 MODEL 3 1 1 GLU 6.901 8.457 7.804 4 5 9 2 2 ALA 6.317 5.110 6.094 4 1 5 3 3 GLU 6.476 8.381 7.594 4 5 9 4 4 VAL 4.196 5.149 4.629 4 3 7 5 5 HIS 2.280 4.451 3.737 4 6 10 6 6 ASN .853 2.533 1.890 4 4 8 7 7 GLN .688 .898 .811 4 5 9 8 8 LEU .630 1.327 1.039 4 4 8 9 9 GLU .704 1.100 .944 4 5 9 10 10 ILE .973 .946 .959 4 4 8 11 11 LYS 1.029 .955 .988 4 5 9 12 12 PHE 1.041 1.220 1.158 4 7 11 13 13 ARG 1.114 1.064 1.082 4 7 11 14 14 LEU 1.414 2.228 1.866 4 4 8 15 15 THR 1.371 1.525 1.439 4 3 7 16 16 ASP 1.369 1.272 1.322 4 4 8 17 17 GLY 1.317 .000 1.317 4 0 4 18 18 SER 1.313 1.724 1.463 4 2 6 19 19 ASP 1.170 1.556 1.377 4 4 8 20 20 ILE .990 .871 .933 4 4 8 21 21 GLY 1.070 .000 1.070 4 0 4 22 22 PRO .930 .926 .928 4 3 7 23 23 LYS .904 1.696 1.400 4 5 9 24 24 ALA .912 .708 .875 4 1 5 25 25 PHE .882 1.493 1.304 4 7 11 26 26 PRO .789 1.153 .962 4 3 7 27 27 ASP .396 1.673 1.216 4 4 8 28 28 ALA .305 .311 .306 4 1 5 29 29 THR .272 .801 .563 4 3 7 30 30 THR .301 .557 .430 4 3 7 31 31 VAL .482 .883 .683 4 3 7 32 32 SER .430 1.455 .911 4 2 6 33 33 ALA .334 .320 .331 4 1 5 34 34 LEU .308 .515 .424 4 4 8 35 35 LYS .425 1.095 .864 4 5 9 36 36 GLU .585 1.158 .947 4 5 9 37 37 THR .630 .687 .655 4 3 7 38 38 VAL .789 .932 .853 4 3 7 39 39 ILE 1.025 1.047 1.036 4 4 8 40 40 SER 1.219 1.159 1.200 4 2 6 41 41 GLU 1.482 2.926 2.395 4 5 9 42 42 TRP 1.020 .624 .758 4 10 14 43 43 PRO 1.204 1.340 1.264 4 3 7 44 44 ARG 1.689 3.920 3.289 4 7 11 45 45 GLU 1.219 1.887 1.624 4 5 9 46 46 LYS .700 1.387 1.134 4 5 9 47 47 GLU 1.706 2.892 2.438 4 5 9 48 48 ASN 2.202 3.362 2.842 4 4 8 49 49 GLY 1.080 .000 1.080 4 0 4 50 50 PRO .658 .655 .657 4 3 7 51 51 LYS 1.316 2.460 2.032 4 5 9 52 52 THR .984 1.489 1.226 4 3 7 53 53 VAL .943 1.504 1.215 4 3 7 54 54 LYS 1.297 1.554 1.445 4 5 9 55 55 GLU 1.175 2.015 1.694 4 5 9 56 56 VAL .593 .855 .717 4 3 7 57 57 LYS .683 1.501 1.208 4 5 9 58 58 LEU .736 .964 .857 4 4 8 59 59 ILE .806 1.226 1.037 4 4 8 60 60 SER .900 .817 .873 4 2 6 61 61 ALA 1.252 1.178 1.237 4 1 5 62 62 GLY 1.795 .000 1.795 4 0 4 63 63 LYS 1.591 2.918 2.420 4 5 9 64 64 VAL 1.710 1.805 1.751 4 3 7 65 65 LEU 1.477 1.441 1.459 4 4 8 66 66 GLU 1.519 2.420 2.068 4 5 9 67 67 ASN 1.592 2.526 2.112 4 4 8 68 68 SER 1.628 2.817 2.100 4 2 6 69 69 LYS .807 1.866 1.491 4 5 9 70 70 THR .385 1.461 1.000 4 3 7 71 71 VAL .679 .751 .711 4 3 7 72 72 LYS .932 1.523 1.294 4 5 9 73 73 ASP .777 1.788 1.378 4 4 8 74 74 TYR .869 3.147 2.618 4 8 12 75 75 ARG 1.388 2.369 2.066 4 7 11 76 76 SER 2.165 3.148 2.535 4 2 6 77 77 PRO 2.927 3.026 2.970 4 3 7 78 78 VAL 3.692 5.642 4.629 4 3 7 79 79 SER 2.320 2.715 2.459 4 2 6 80 80 ASN 2.269 4.967 3.861 4 4 8 81 81 LEU 1.541 1.569 1.555 4 4 8 82 82 ALA 1.919 2.790 2.122 4 1 5 83 83 GLY 1.718 .000 1.718 4 0 4 84 84 ALA 1.389 1.670 1.450 4 1 5 85 85 VAL .950 1.045 .992 4 3 7 86 86 THR .780 .743 .765 4 3 7 87 87 THR .695 .846 .763 4 3 7 88 88 MET .698 1.014 .871 4 4 8 89 89 HIS .788 3.060 2.422 4 6 10 90 90 VAL .978 .886 .940 4 3 7 91 91 ILE .904 1.315 1.128 4 4 8 92 92 ILE 1.009 1.161 1.087 4 4 8 93 93 GLN .506 1.614 1.249 4 5 9 94 94 ALA .537 .632 .557 4 1 5 95 95 PRO 1.368 2.057 1.698 4 3 7 96 96 VAL 2.476 3.181 2.800 4 3 7 97 97 THR 2.917 4.553 3.708 4 3 7 98 98 GLU 2.517 6.118 4.859 4 5 9 99 99 LYS 2.040 4.228 3.432 4 5 9 100 100 GLU 2.828 6.467 5.176 4 5 9 101 101 LYS 2.160 3.567 3.115 3 5 8 ENDMDL Model RMS deviations: 1.8026 2.7561 2.3112 403 374 777 MODEL 4 1 1 GLU 12.803 14.436 13.734 4 5 9 2 2 ALA 10.790 11.458 10.927 4 1 5 3 3 GLU 9.898 12.962 11.700 4 5 9 4 4 VAL 5.988 5.216 5.670 4 3 7 5 5 HIS 4.188 7.094 6.100 4 6 10 6 6 ASN 1.327 2.880 2.242 4 4 8 7 7 GLN 1.356 2.052 1.776 4 5 9 8 8 LEU 1.130 1.691 1.438 4 4 8 9 9 GLU .898 1.339 1.164 4 5 9 10 10 ILE .793 .955 .877 4 4 8 11 11 LYS .749 1.000 .897 4 5 9 12 12 PHE .392 1.367 1.116 4 7 11 13 13 ARG .547 1.375 1.146 4 7 11 14 14 LEU .939 1.328 1.150 4 4 8 15 15 THR 1.837 2.528 2.160 4 3 7 16 16 ASP 1.419 2.807 2.224 4 4 8 17 17 GLY .599 .000 .599 4 0 4 18 18 SER .585 1.371 .925 4 2 6 19 19 ASP .315 .760 .582 4 4 8 20 20 ILE .435 .649 .552 4 4 8 21 21 GLY .668 .000 .668 4 0 4 22 22 PRO .801 .803 .802 4 3 7 23 23 LYS .821 1.459 1.218 4 5 9 24 24 ALA 1.068 1.267 1.110 4 1 5 25 25 PHE 1.057 1.268 1.196 4 7 11 26 26 PRO .953 1.230 1.080 4 3 7 27 27 ASP .674 1.884 1.415 4 4 8 28 28 ALA .452 .588 .482 4 1 5 29 29 THR .493 1.406 .993 4 3 7 30 30 THR .461 .601 .525 4 3 7 31 31 VAL .494 .517 .504 4 3 7 32 32 SER .515 1.176 .798 4 2 6 33 33 ALA .538 .611 .553 4 1 5 34 34 LEU .558 .417 .493 4 4 8 35 35 LYS .563 1.462 1.153 4 5 9 36 36 GLU .657 1.146 .960 4 5 9 37 37 THR .664 .642 .655 4 3 7 38 38 VAL .744 1.151 .940 4 3 7 39 39 ILE 1.025 1.334 1.190 4 4 8 40 40 SER 1.067 1.127 1.087 4 2 6 41 41 GLU .767 1.788 1.427 4 5 9 42 42 TRP .743 .973 .913 4 10 14 43 43 PRO 1.394 1.676 1.521 4 3 7 44 44 ARG 1.912 2.514 2.313 4 7 11 45 45 GLU 2.529 2.695 2.623 4 5 9 46 46 LYS 2.518 1.784 2.142 4 5 9 47 47 GLU 3.119 6.734 5.433 4 5 9 48 48 ASN 2.742 3.158 2.957 4 4 8 49 49 GLY 1.766 .000 1.766 4 0 4 50 50 PRO .886 1.211 1.038 4 3 7 51 51 LYS 1.299 2.451 2.022 4 5 9 52 52 THR 1.068 1.306 1.176 4 3 7 53 53 VAL 1.040 1.384 1.199 4 3 7 54 54 LYS 1.244 3.398 2.665 4 5 9 55 55 GLU 1.002 1.550 1.335 4 5 9 56 56 VAL .771 1.293 1.027 4 3 7 57 57 LYS .560 .975 .817 4 5 9 58 58 LEU .238 1.186 .855 4 4 8 59 59 ILE .202 .335 .276 4 4 8 60 60 SER .361 .989 .643 4 2 6 61 61 ALA .887 .918 .894 4 1 5 62 62 GLY .539 .000 .539 4 0 4 63 63 LYS .332 1.920 1.448 4 5 9 64 64 VAL .134 1.016 .673 4 3 7 65 65 LEU .452 1.183 .895 4 4 8 66 66 GLU .440 1.457 1.125 4 5 9 67 67 ASN .822 1.625 1.288 4 4 8 68 68 SER .736 1.686 1.144 4 2 6 69 69 LYS .259 1.058 .807 4 5 9 70 70 THR .362 .581 .469 4 3 7 71 71 VAL .565 .615 .587 4 3 7 72 72 LYS .714 1.182 1.002 4 5 9 73 73 ASP .721 1.416 1.123 4 4 8 74 74 TYR .788 1.120 1.022 4 8 12 75 75 ARG 1.673 2.547 2.269 4 7 11 76 76 SER 2.430 2.260 2.374 4 2 6 77 77 PRO 2.954 2.922 2.940 4 3 7 78 78 VAL 3.517 4.800 4.116 4 3 7 79 79 SER 4.121 2.942 3.769 4 2 6 80 80 ASN 4.091 4.433 4.265 4 4 8 81 81 LEU 4.176 4.747 4.471 4 4 8 82 82 ALA 4.612 5.503 4.803 4 1 5 83 83 GLY 3.044 .000 3.044 4 0 4 84 84 ALA 1.300 1.409 1.322 4 1 5 85 85 VAL .909 1.957 1.454 4 3 7 86 86 THR .899 .680 .812 4 3 7 87 87 THR .819 .804 .813 4 3 7 88 88 MET .725 1.161 .968 4 4 8 89 89 HIS .383 1.874 1.472 4 6 10 90 90 VAL .627 .549 .595 4 3 7 91 91 ILE 1.162 1.689 1.450 4 4 8 92 92 ILE 1.217 .985 1.107 4 4 8 93 93 GLN 1.869 2.122 2.013 4 5 9 94 94 ALA 1.872 2.118 1.924 4 1 5 95 95 PRO 1.800 1.661 1.742 4 3 7 96 96 VAL 2.832 5.699 4.301 4 3 7 97 97 THR 2.134 2.349 2.229 4 3 7 98 98 GLU 2.568 3.815 3.319 4 5 9 99 99 LYS 3.581 4.814 4.310 4 5 9 100 100 GLU 5.901 8.161 7.244 4 5 9 101 101 LYS 5.973 5.802 5.867 3 5 8 ENDMDL Model RMS deviations: 2.6987 3.4853 3.1023 403 374 777 MODEL 5 1 1 GLU 5.903 6.594 6.296 4 5 9 2 2 ALA 5.653 6.627 5.861 4 1 5 3 3 GLU 4.711 5.764 5.322 4 5 9 4 4 VAL 4.348 4.380 4.361 4 3 7 5 5 HIS 2.679 4.648 3.979 4 6 10 6 6 ASN 1.169 2.466 1.930 4 4 8 7 7 GLN 1.023 1.429 1.265 4 5 9 8 8 LEU 1.301 2.152 1.778 4 4 8 9 9 GLU 1.299 1.163 1.225 4 5 9 10 10 ILE 1.250 1.334 1.292 4 4 8 11 11 LYS 1.274 1.771 1.570 4 5 9 12 12 PHE 1.185 1.577 1.447 4 7 11 13 13 ARG 1.318 1.455 1.407 4 7 11 14 14 LEU 1.342 1.591 1.472 4 4 8 15 15 THR 1.182 1.240 1.207 4 3 7 16 16 ASP 1.349 3.036 2.349 4 4 8 17 17 GLY 1.430 .000 1.430 4 0 4 18 18 SER 1.605 2.001 1.747 4 2 6 19 19 ASP 1.822 2.189 2.014 4 4 8 20 20 ILE 1.571 1.310 1.446 4 4 8 21 21 GLY 1.772 .000 1.772 4 0 4 22 22 PRO 1.653 1.978 1.799 4 3 7 23 23 LYS 1.247 1.565 1.432 4 5 9 24 24 ALA 1.131 1.164 1.137 4 1 5 25 25 PHE 1.172 1.489 1.383 4 7 11 26 26 PRO 1.159 1.280 1.212 4 3 7 27 27 ASP 1.055 2.040 1.624 4 4 8 28 28 ALA 1.096 1.311 1.142 4 1 5 29 29 THR .874 1.472 1.168 4 3 7 30 30 THR .621 .700 .656 4 3 7 31 31 VAL .612 .611 .612 4 3 7 32 32 SER .686 1.166 .876 4 2 6 33 33 ALA .547 .625 .563 4 1 5 34 34 LEU .484 .574 .531 4 4 8 35 35 LYS .545 1.466 1.152 4 5 9 36 36 GLU .748 1.261 1.064 4 5 9 37 37 THR .887 .765 .837 4 3 7 38 38 VAL .961 1.127 1.035 4 3 7 39 39 ILE 1.187 1.434 1.316 4 4 8 40 40 SER 1.368 2.067 1.635 4 2 6 41 41 GLU 1.251 1.680 1.504 4 5 9 42 42 TRP .967 1.301 1.215 4 10 14 43 43 PRO .814 .870 .839 4 3 7 44 44 ARG .864 2.338 1.936 4 7 11 45 45 GLU .947 1.998 1.618 4 5 9 46 46 LYS 1.326 2.237 1.888 4 5 9 47 47 GLU 1.395 2.235 1.908 4 5 9 48 48 ASN 2.138 3.181 2.710 4 4 8 49 49 GLY 1.411 .000 1.411 4 0 4 50 50 PRO 1.247 1.320 1.279 4 3 7 51 51 LYS 1.492 2.756 2.282 4 5 9 52 52 THR 1.426 1.093 1.294 4 3 7 53 53 VAL 1.540 2.564 2.043 4 3 7 54 54 LYS 1.701 3.439 2.803 4 5 9 55 55 GLU 1.556 2.334 2.026 4 5 9 56 56 VAL 1.125 1.532 1.315 4 3 7 57 57 LYS .656 1.539 1.228 4 5 9 58 58 LEU .617 1.609 1.219 4 4 8 59 59 ILE .919 1.151 1.041 4 4 8 60 60 SER 1.670 1.559 1.634 4 2 6 61 61 ALA 2.330 2.784 2.428 4 1 5 62 62 GLY 1.605 .000 1.605 4 0 4 63 63 LYS 1.497 3.027 2.467 4 5 9 64 64 VAL 1.527 1.835 1.666 4 3 7 65 65 LEU 1.129 1.276 1.205 4 4 8 66 66 GLU 1.161 1.649 1.452 4 5 9 67 67 ASN 1.111 1.632 1.396 4 4 8 68 68 SER 1.156 2.157 1.563 4 2 6 69 69 LYS .765 1.278 1.080 4 5 9 70 70 THR .485 .601 .538 4 3 7 71 71 VAL .527 .407 .479 4 3 7 72 72 LYS .849 2.238 1.761 4 5 9 73 73 ASP 1.011 1.762 1.436 4 4 8 74 74 TYR 1.429 2.869 2.483 4 8 12 75 75 ARG 1.496 3.075 2.614 4 7 11 76 76 SER 3.606 4.024 3.750 4 2 6 77 77 PRO 6.394 4.901 5.801 4 3 7 78 78 VAL 8.530 10.826 9.581 4 3 7 79 79 SER 5.816 7.785 6.539 4 2 6 80 80 ASN 2.658 3.665 3.201 4 4 8 81 81 LEU 1.846 4.859 3.675 4 4 8 82 82 ALA 2.935 3.922 3.157 4 1 5 83 83 GLY 2.480 .000 2.480 4 0 4 84 84 ALA 2.505 4.211 2.927 4 1 5 85 85 VAL 2.727 2.943 2.821 4 3 7 86 86 THR 1.666 1.570 1.625 4 3 7 87 87 THR 1.527 1.821 1.659 4 3 7 88 88 MET 1.168 1.805 1.520 4 4 8 89 89 HIS .867 1.634 1.379 4 6 10 90 90 VAL .842 .966 .897 4 3 7 91 91 ILE .807 .812 .810 4 4 8 92 92 ILE 1.565 1.565 1.565 4 4 8 93 93 GLN 2.079 2.481 2.311 4 5 9 94 94 ALA 2.067 2.347 2.126 4 1 5 95 95 PRO 1.735 2.404 2.048 4 3 7 96 96 VAL 1.149 1.538 1.330 4 3 7 97 97 THR 1.794 2.084 1.924 4 3 7 98 98 GLU 2.741 6.534 5.202 4 5 9 99 99 LYS 4.338 4.252 4.290 4 5 9 100 100 GLU 4.290 5.106 4.761 4 5 9 101 101 LYS 7.966 12.463 10.995 3 5 8 ENDMDL Model RMS deviations: 2.3212 3.1546 2.7540 403 374 777 MODEL 6 1 1 GLU 7.714 8.773 8.319 4 5 9 2 2 ALA 7.454 6.213 7.223 4 1 5 3 3 GLU 7.245 8.661 8.062 4 5 9 4 4 VAL 6.805 7.137 6.949 4 3 7 5 5 HIS 4.596 7.733 6.658 4 6 10 6 6 ASN 2.193 3.155 2.717 4 4 8 7 7 GLN .540 .936 .785 4 5 9 8 8 LEU .430 1.316 .979 4 4 8 9 9 GLU .396 1.344 1.036 4 5 9 10 10 ILE .482 .557 .521 4 4 8 11 11 LYS .508 1.043 .848 4 5 9 12 12 PHE .489 1.490 1.224 4 7 11 13 13 ARG .820 1.576 1.351 4 7 11 14 14 LEU .884 1.609 1.298 4 4 8 15 15 THR .737 1.452 1.102 4 3 7 16 16 ASP .766 .899 .835 4 4 8 17 17 GLY 1.122 .000 1.122 4 0 4 18 18 SER .499 1.018 .715 4 2 6 19 19 ASP .402 1.032 .783 4 4 8 20 20 ILE .365 .373 .369 4 4 8 21 21 GLY .463 .000 .463 4 0 4 22 22 PRO .542 .514 .530 4 3 7 23 23 LYS .494 1.233 .976 4 5 9 24 24 ALA .680 1.039 .765 4 1 5 25 25 PHE .349 .882 .734 4 7 11 26 26 PRO .221 .400 .311 4 3 7 27 27 ASP .733 1.417 1.128 4 4 8 28 28 ALA .898 1.255 .980 4 1 5 29 29 THR .643 1.133 .887 4 3 7 30 30 THR .632 .767 .693 4 3 7 31 31 VAL .837 1.101 .959 4 3 7 32 32 SER .923 1.053 .968 4 2 6 33 33 ALA .850 .817 .844 4 1 5 34 34 LEU .705 .622 .665 4 4 8 35 35 LYS .852 1.254 1.094 4 5 9 36 36 GLU .881 1.397 1.195 4 5 9 37 37 THR .939 1.204 1.061 4 3 7 38 38 VAL .955 1.108 1.023 4 3 7 39 39 ILE .780 .644 .715 4 4 8 40 40 SER 1.027 1.164 1.075 4 2 6 41 41 GLU 1.083 2.155 1.761 4 5 9 42 42 TRP 1.110 .999 1.032 4 10 14 43 43 PRO 2.038 1.473 1.818 4 3 7 44 44 ARG 3.775 4.385 4.173 4 7 11 45 45 GLU 4.747 5.590 5.232 4 5 9 46 46 LYS 3.299 6.286 5.176 4 5 9 47 47 GLU 3.112 6.101 4.998 4 5 9 48 48 ASN 4.128 7.733 6.198 4 4 8 49 49 GLY 2.680 .000 2.680 4 0 4 50 50 PRO 2.170 2.055 2.121 4 3 7 51 51 LYS 3.317 10.154 7.885 4 5 9 52 52 THR 2.248 2.579 2.396 4 3 7 53 53 VAL 1.365 1.494 1.422 4 3 7 54 54 LYS 1.138 2.006 1.677 4 5 9 55 55 GLU 1.825 2.185 2.033 4 5 9 56 56 VAL .947 1.437 1.182 4 3 7 57 57 LYS .830 .992 .924 4 5 9 58 58 LEU .789 .930 .862 4 4 8 59 59 ILE .714 .777 .746 4 4 8 60 60 SER .894 1.659 1.204 4 2 6 61 61 ALA .955 1.075 .980 4 1 5 62 62 GLY .875 .000 .875 4 0 4 63 63 LYS 1.123 3.260 2.543 4 5 9 64 64 VAL 1.176 1.533 1.341 4 3 7 65 65 LEU .880 1.236 1.073 4 4 8 66 66 GLU 1.030 3.526 2.717 4 5 9 67 67 ASN .968 1.872 1.490 4 4 8 68 68 SER 1.091 .913 1.035 4 2 6 69 69 LYS .980 1.649 1.392 4 5 9 70 70 THR 1.045 1.068 1.055 4 3 7 71 71 VAL 1.303 1.456 1.371 4 3 7 72 72 LYS 1.346 2.026 1.756 4 5 9 73 73 ASP 1.876 2.157 2.021 4 4 8 74 74 TYR 1.987 1.954 1.965 4 8 12 75 75 ARG 1.433 3.182 2.681 4 7 11 76 76 SER 1.714 1.886 1.773 4 2 6 77 77 PRO 2.348 2.658 2.486 4 3 7 78 78 VAL 2.282 3.035 2.631 4 3 7 79 79 SER 2.362 3.310 2.715 4 2 6 80 80 ASN 2.040 4.687 3.615 4 4 8 81 81 LEU 2.513 3.488 3.040 4 4 8 82 82 ALA 1.333 1.977 1.484 4 1 5 83 83 GLY 1.023 .000 1.023 4 0 4 84 84 ALA .553 .583 .559 4 1 5 85 85 VAL .374 .757 .571 4 3 7 86 86 THR .613 .600 .607 4 3 7 87 87 THR .788 .722 .761 4 3 7 88 88 MET .794 .969 .886 4 4 8 89 89 HIS .653 1.299 1.087 4 6 10 90 90 VAL .577 .625 .598 4 3 7 91 91 ILE .448 .987 .766 4 4 8 92 92 ILE .378 .593 .497 4 4 8 93 93 GLN 1.080 1.814 1.532 4 5 9 94 94 ALA 1.534 1.666 1.561 4 1 5 95 95 PRO 1.181 .677 .997 4 3 7 96 96 VAL 1.467 2.324 1.883 4 3 7 97 97 THR 1.869 2.071 1.958 4 3 7 98 98 GLU 2.600 4.365 3.686 4 5 9 99 99 LYS 3.252 5.190 4.434 4 5 9 100 100 GLU 3.731 4.735 4.318 4 5 9 101 101 LYS 5.605 5.916 5.801 3 5 8 ENDMDL Model RMS deviations: 2.2281 3.3509 2.8248 403 374 777 MODEL 7 1 1 GLU 2.141 3.475 2.957 4 5 9 2 2 ALA 2.327 3.073 2.494 4 1 5 3 3 GLU 1.843 2.573 2.278 4 5 9 4 4 VAL 3.211 4.490 3.812 4 3 7 5 5 HIS 1.704 3.785 3.124 4 6 10 6 6 ASN .727 3.039 2.210 4 4 8 7 7 GLN .461 1.282 1.004 4 5 9 8 8 LEU .516 1.884 1.381 4 4 8 9 9 GLU .413 1.161 .908 4 5 9 10 10 ILE .407 .377 .392 4 4 8 11 11 LYS .684 .958 .847 4 5 9 12 12 PHE .897 .993 .959 4 7 11 13 13 ARG 1.019 2.449 2.048 4 7 11 14 14 LEU .969 1.363 1.182 4 4 8 15 15 THR .850 1.762 1.321 4 3 7 16 16 ASP .783 1.878 1.439 4 4 8 17 17 GLY .891 .000 .891 4 0 4 18 18 SER 1.101 1.064 1.089 4 2 6 19 19 ASP .935 .996 .966 4 4 8 20 20 ILE .811 .889 .851 4 4 8 21 21 GLY .802 .000 .802 4 0 4 22 22 PRO .535 .835 .680 4 3 7 23 23 LYS .341 .994 .775 4 5 9 24 24 ALA .403 .333 .390 4 1 5 25 25 PHE .348 .873 .727 4 7 11 26 26 PRO .357 .455 .402 4 3 7 27 27 ASP .317 1.691 1.217 4 4 8 28 28 ALA .098 .115 .102 4 1 5 29 29 THR .091 .510 .341 4 3 7 30 30 THR .281 .433 .354 4 3 7 31 31 VAL .530 .487 .512 4 3 7 32 32 SER .729 .878 .782 4 2 6 33 33 ALA .818 .773 .809 4 1 5 34 34 LEU .691 .495 .601 4 4 8 35 35 LYS .834 2.038 1.618 4 5 9 36 36 GLU .895 1.430 1.222 4 5 9 37 37 THR .862 .801 .836 4 3 7 38 38 VAL .964 1.402 1.172 4 3 7 39 39 ILE .883 1.482 1.220 4 4 8 40 40 SER .639 .965 .763 4 2 6 41 41 GLU .601 .952 .815 4 5 9 42 42 TRP .871 1.100 1.040 4 10 14 43 43 PRO 1.172 .899 1.063 4 3 7 44 44 ARG 1.629 5.188 4.253 4 7 11 45 45 GLU 1.213 1.401 1.321 4 5 9 46 46 LYS 1.839 1.443 1.631 4 5 9 47 47 GLU 2.128 3.423 2.919 4 5 9 48 48 ASN 1.590 2.680 2.204 4 4 8 49 49 GLY 1.546 .000 1.546 4 0 4 50 50 PRO 1.718 1.110 1.488 4 3 7 51 51 LYS 1.031 2.858 2.238 4 5 9 52 52 THR .940 1.122 1.022 4 3 7 53 53 VAL .827 .907 .862 4 3 7 54 54 LYS 1.507 1.174 1.332 4 5 9 55 55 GLU 1.403 2.009 1.766 4 5 9 56 56 VAL .965 1.543 1.246 4 3 7 57 57 LYS 1.016 2.105 1.709 4 5 9 58 58 LEU 1.211 1.478 1.351 4 4 8 59 59 ILE 1.162 .902 1.040 4 4 8 60 60 SER 1.153 1.939 1.463 4 2 6 61 61 ALA 1.147 1.489 1.223 4 1 5 62 62 GLY .587 .000 .587 4 0 4 63 63 LYS .809 2.326 1.815 4 5 9 64 64 VAL .790 1.244 1.010 4 3 7 65 65 LEU 1.041 1.162 1.103 4 4 8 66 66 GLU 1.069 1.602 1.391 4 5 9 67 67 ASN 1.209 2.288 1.830 4 4 8 68 68 SER 1.270 1.318 1.286 4 2 6 69 69 LYS .785 3.093 2.364 4 5 9 70 70 THR .355 .792 .584 4 3 7 71 71 VAL .747 .778 .760 4 3 7 72 72 LYS 1.246 1.797 1.576 4 5 9 73 73 ASP .792 1.558 1.236 4 4 8 74 74 TYR 1.105 1.652 1.492 4 8 12 75 75 ARG 1.420 3.176 2.675 4 7 11 76 76 SER 2.486 2.143 2.377 4 2 6 77 77 PRO 3.199 2.450 2.902 4 3 7 78 78 VAL 3.968 6.578 5.248 4 3 7 79 79 SER 4.922 6.724 5.588 4 2 6 80 80 ASN 3.873 6.736 5.494 4 4 8 81 81 LEU 2.380 6.243 4.725 4 4 8 82 82 ALA 2.690 4.239 3.063 4 1 5 83 83 GLY 1.588 .000 1.588 4 0 4 84 84 ALA .490 .776 .559 4 1 5 85 85 VAL .483 1.605 1.112 4 3 7 86 86 THR .645 .638 .642 4 3 7 87 87 THR .663 .801 .725 4 3 7 88 88 MET .677 3.011 2.182 4 4 8 89 89 HIS .844 1.434 1.232 4 6 10 90 90 VAL .949 .682 .845 4 3 7 91 91 ILE 1.165 1.520 1.354 4 4 8 92 92 ILE 1.231 .868 1.065 4 4 8 93 93 GLN 1.740 1.810 1.779 4 5 9 94 94 ALA 1.741 1.795 1.752 4 1 5 95 95 PRO 1.996 1.955 1.979 4 3 7 96 96 VAL 2.502 4.585 3.548 4 3 7 97 97 THR 3.805 5.900 4.816 4 3 7 98 98 GLU 7.371 10.385 9.169 4 5 9 99 99 LYS 7.422 10.559 9.296 4 5 9 100 100 GLU 6.913 6.369 6.617 4 5 9 101 101 LYS 6.936 8.543 7.979 3 5 8 ENDMDL Model RMS deviations: 2.0211 3.1524 2.6271 403 374 777 MODEL 8 1 1 GLU 5.145 3.448 4.286 4 5 9 2 2 ALA 4.820 5.518 4.968 4 1 5 3 3 GLU 4.107 6.776 5.745 4 5 9 4 4 VAL 1.986 2.275 2.115 4 3 7 5 5 HIS 1.820 5.506 4.417 4 6 10 6 6 ASN 1.111 2.901 2.197 4 4 8 7 7 GLN .454 1.087 .865 4 5 9 8 8 LEU .805 1.611 1.274 4 4 8 9 9 GLU .976 1.915 1.569 4 5 9 10 10 ILE .964 .894 .930 4 4 8 11 11 LYS .884 .978 .937 4 5 9 12 12 PHE .973 1.147 1.087 4 7 11 13 13 ARG .711 3.232 2.613 4 7 11 14 14 LEU .469 1.350 1.010 4 4 8 15 15 THR .623 1.133 .879 4 3 7 16 16 ASP .652 1.325 1.044 4 4 8 17 17 GLY .847 .000 .847 4 0 4 18 18 SER .964 .558 .850 4 2 6 19 19 ASP 1.044 1.409 1.240 4 4 8 20 20 ILE 1.261 1.107 1.186 4 4 8 21 21 GLY 1.430 .000 1.430 4 0 4 22 22 PRO 1.211 1.194 1.204 4 3 7 23 23 LYS 1.057 1.915 1.592 4 5 9 24 24 ALA .923 .948 .928 4 1 5 25 25 PHE .844 1.193 1.079 4 7 11 26 26 PRO .850 .886 .865 4 3 7 27 27 ASP .978 2.826 2.114 4 4 8 28 28 ALA .492 .597 .515 4 1 5 29 29 THR .392 1.473 1.009 4 3 7 30 30 THR .309 .617 .467 4 3 7 31 31 VAL .290 .445 .365 4 3 7 32 32 SER .203 .833 .509 4 2 6 33 33 ALA .200 .176 .196 4 1 5 34 34 LEU .404 .385 .394 4 4 8 35 35 LYS .504 1.418 1.109 4 5 9 36 36 GLU .666 .933 .825 4 5 9 37 37 THR .873 .801 .843 4 3 7 38 38 VAL 1.112 1.276 1.185 4 3 7 39 39 ILE 1.288 1.525 1.411 4 4 8 40 40 SER 1.670 1.412 1.588 4 2 6 41 41 GLU 1.421 1.763 1.620 4 5 9 42 42 TRP 1.374 1.300 1.322 4 10 14 43 43 PRO 1.013 1.036 1.023 4 3 7 44 44 ARG 1.062 3.245 2.667 4 7 11 45 45 GLU .872 1.522 1.274 4 5 9 46 46 LYS .991 2.479 1.962 4 5 9 47 47 GLU 1.646 1.767 1.714 4 5 9 48 48 ASN 2.181 2.965 2.603 4 4 8 49 49 GLY 1.862 .000 1.862 4 0 4 50 50 PRO 1.277 1.410 1.336 4 3 7 51 51 LYS 2.169 2.731 2.497 4 5 9 52 52 THR 2.044 1.922 1.992 4 3 7 53 53 VAL 2.168 2.460 2.298 4 3 7 54 54 LYS 1.821 2.466 2.203 4 5 9 55 55 GLU 1.514 2.648 2.217 4 5 9 56 56 VAL .647 1.151 .899 4 3 7 57 57 LYS .340 .744 .599 4 5 9 58 58 LEU .393 .890 .688 4 4 8 59 59 ILE .420 .550 .490 4 4 8 60 60 SER .544 .893 .681 4 2 6 61 61 ALA .645 .755 .669 4 1 5 62 62 GLY .639 .000 .639 4 0 4 63 63 LYS .596 2.566 1.953 4 5 9 64 64 VAL .455 1.111 .805 4 3 7 65 65 LEU .468 1.116 .856 4 4 8 66 66 GLU .766 1.511 1.236 4 5 9 67 67 ASN 1.044 1.574 1.335 4 4 8 68 68 SER 1.340 2.039 1.607 4 2 6 69 69 LYS 1.033 1.037 1.035 4 5 9 70 70 THR 1.033 1.231 1.122 4 3 7 71 71 VAL 1.113 1.079 1.099 4 3 7 72 72 LYS 1.380 2.005 1.755 4 5 9 73 73 ASP 1.794 2.221 2.019 4 4 8 74 74 TYR 2.080 2.195 2.157 4 8 12 75 75 ARG 1.916 1.865 1.884 4 7 11 76 76 SER 1.442 1.953 1.630 4 2 6 77 77 PRO 2.065 2.532 2.277 4 3 7 78 78 VAL 1.899 2.808 2.333 4 3 7 79 79 SER 3.050 4.230 3.488 4 2 6 80 80 ASN 3.565 5.522 4.648 4 4 8 81 81 LEU 2.275 2.179 2.228 4 4 8 82 82 ALA 2.446 3.596 2.715 4 1 5 83 83 GLY 2.088 .000 2.088 4 0 4 84 84 ALA 1.058 .402 .963 4 1 5 85 85 VAL 1.063 2.153 1.622 4 3 7 86 86 THR .888 .671 .802 4 3 7 87 87 THR .899 1.143 1.011 4 3 7 88 88 MET .585 1.171 .926 4 4 8 89 89 HIS .373 3.598 2.797 4 6 10 90 90 VAL .378 .271 .337 4 3 7 91 91 ILE .543 .964 .782 4 4 8 92 92 ILE .858 .873 .866 4 4 8 93 93 GLN 1.300 3.262 2.581 4 5 9 94 94 ALA 1.346 .828 1.260 4 1 5 95 95 PRO .958 1.547 1.245 4 3 7 96 96 VAL 1.274 2.560 1.933 4 3 7 97 97 THR 2.774 6.063 4.489 4 3 7 98 98 GLU 2.447 5.667 4.528 4 5 9 99 99 LYS 1.555 4.324 3.386 4 5 9 100 100 GLU 3.141 5.990 4.932 4 5 9 101 101 LYS 6.012 4.237 4.977 3 5 8 ENDMDL Model RMS deviations: 1.6540 2.5464 2.1307 403 374 777 MODEL 9 1 1 GLU 10.061 8.361 9.156 4 5 9 2 2 ALA 7.421 8.698 7.693 4 1 5 3 3 GLU 5.375 8.979 7.592 4 5 9 4 4 VAL 3.003 3.423 3.190 4 3 7 5 5 HIS 2.161 5.290 4.319 4 6 10 6 6 ASN 1.067 2.787 2.110 4 4 8 7 7 GLN 1.205 1.253 1.232 4 5 9 8 8 LEU 1.191 2.750 2.119 4 4 8 9 9 GLU .916 1.113 1.030 4 5 9 10 10 ILE .607 .549 .579 4 4 8 11 11 LYS .639 1.382 1.115 4 5 9 12 12 PHE .816 .783 .795 4 7 11 13 13 ARG 1.156 1.363 1.291 4 7 11 14 14 LEU 1.472 1.744 1.614 4 4 8 15 15 THR 1.756 2.359 2.037 4 3 7 16 16 ASP 1.753 2.152 1.962 4 4 8 17 17 GLY 1.796 .000 1.796 4 0 4 18 18 SER 1.510 1.828 1.623 4 2 6 19 19 ASP 1.290 1.755 1.540 4 4 8 20 20 ILE .916 1.202 1.069 4 4 8 21 21 GLY .870 .000 .870 4 0 4 22 22 PRO .797 .968 .875 4 3 7 23 23 LYS .712 1.177 .997 4 5 9 24 24 ALA .777 .918 .807 4 1 5 25 25 PHE .866 .949 .920 4 7 11 26 26 PRO .881 .856 .870 4 3 7 27 27 ASP .946 2.957 2.195 4 4 8 28 28 ALA .977 1.226 1.032 4 1 5 29 29 THR .737 1.202 .965 4 3 7 30 30 THR .697 .767 .728 4 3 7 31 31 VAL .699 .534 .634 4 3 7 32 32 SER .907 1.191 1.011 4 2 6 33 33 ALA 1.073 1.211 1.102 4 1 5 34 34 LEU .832 .634 .740 4 4 8 35 35 LYS .630 1.139 .948 4 5 9 36 36 GLU .866 1.032 .962 4 5 9 37 37 THR 1.024 1.411 1.205 4 3 7 38 38 VAL .668 .954 .803 4 3 7 39 39 ILE .442 .578 .515 4 4 8 40 40 SER .879 1.704 1.218 4 2 6 41 41 GLU 1.023 1.310 1.191 4 5 9 42 42 TRP .877 1.021 .982 4 10 14 43 43 PRO .821 1.052 .927 4 3 7 44 44 ARG .667 2.533 2.060 4 7 11 45 45 GLU .828 2.209 1.737 4 5 9 46 46 LYS .764 1.935 1.529 4 5 9 47 47 GLU 1.600 2.218 1.967 4 5 9 48 48 ASN 1.363 2.591 2.070 4 4 8 49 49 GLY .782 .000 .782 4 0 4 50 50 PRO .890 1.262 1.065 4 3 7 51 51 LYS .770 2.209 1.724 4 5 9 52 52 THR .648 .497 .588 4 3 7 53 53 VAL .611 .787 .691 4 3 7 54 54 LYS .703 2.219 1.719 4 5 9 55 55 GLU .629 2.852 2.167 4 5 9 56 56 VAL .638 1.432 1.054 4 3 7 57 57 LYS .712 1.274 1.062 4 5 9 58 58 LEU .454 .821 .663 4 4 8 59 59 ILE .968 1.246 1.116 4 4 8 60 60 SER 1.323 .997 1.224 4 2 6 61 61 ALA 2.393 2.267 2.368 4 1 5 62 62 GLY 2.143 .000 2.143 4 0 4 63 63 LYS 1.476 2.161 1.888 4 5 9 64 64 VAL .960 1.232 1.085 4 3 7 65 65 LEU .445 .970 .755 4 4 8 66 66 GLU .734 2.091 1.634 4 5 9 67 67 ASN .862 2.071 1.586 4 4 8 68 68 SER 1.145 1.298 1.198 4 2 6 69 69 LYS .799 1.256 1.077 4 5 9 70 70 THR .808 1.144 .966 4 3 7 71 71 VAL .868 .888 .876 4 3 7 72 72 LYS .960 1.540 1.314 4 5 9 73 73 ASP .774 1.492 1.188 4 4 8 74 74 TYR .894 1.215 1.118 4 8 12 75 75 ARG 1.011 2.330 1.956 4 7 11 76 76 SER .817 2.153 1.411 4 2 6 77 77 PRO 2.291 1.933 2.145 4 3 7 78 78 VAL 2.590 3.129 2.834 4 3 7 79 79 SER 1.858 1.991 1.904 4 2 6 80 80 ASN .962 3.005 2.231 4 4 8 81 81 LEU 1.045 3.339 2.474 4 4 8 82 82 ALA 1.642 1.548 1.624 4 1 5 83 83 GLY 1.386 .000 1.386 4 0 4 84 84 ALA 1.030 1.219 1.071 4 1 5 85 85 VAL .716 .890 .795 4 3 7 86 86 THR .421 .564 .487 4 3 7 87 87 THR .441 .327 .396 4 3 7 88 88 MET .798 1.211 1.025 4 4 8 89 89 HIS 1.128 1.830 1.587 4 6 10 90 90 VAL 1.255 1.231 1.245 4 3 7 91 91 ILE 1.150 1.209 1.180 4 4 8 92 92 ILE 1.179 1.575 1.391 4 4 8 93 93 GLN .947 .846 .893 4 5 9 94 94 ALA 1.481 1.904 1.575 4 1 5 95 95 PRO 1.952 2.071 2.004 4 3 7 96 96 VAL 2.398 2.179 2.307 4 3 7 97 97 THR 2.645 4.480 3.549 4 3 7 98 98 GLU 2.929 5.067 4.252 4 5 9 99 99 LYS 4.222 6.461 5.578 4 5 9 100 100 GLU 3.882 1.523 2.826 4 5 9 101 101 LYS 5.193 5.719 5.528 3 5 8 ENDMDL Model RMS deviations: 1.9584 2.6112 2.2959 403 374 777 MODEL 10 1 1 GLU 6.075 8.364 7.434 4 5 9 2 2 ALA 4.218 4.764 4.333 4 1 5 3 3 GLU 3.239 6.398 5.235 4 5 9 4 4 VAL 3.324 3.780 3.527 4 3 7 5 5 HIS 1.793 4.471 3.644 4 6 10 6 6 ASN 1.354 3.462 2.629 4 4 8 7 7 GLN 1.417 1.365 1.389 4 5 9 8 8 LEU 1.154 1.788 1.505 4 4 8 9 9 GLU 1.169 1.985 1.672 4 5 9 10 10 ILE 1.072 .912 .995 4 4 8 11 11 LYS 1.002 1.726 1.449 4 5 9 12 12 PHE .849 .882 .870 4 7 11 13 13 ARG .892 3.123 2.549 4 7 11 14 14 LEU 1.072 1.488 1.296 4 4 8 15 15 THR 1.371 2.063 1.703 4 3 7 16 16 ASP 2.068 4.350 3.406 4 4 8 17 17 GLY 2.031 .000 2.031 4 0 4 18 18 SER 1.721 2.360 1.957 4 2 6 19 19 ASP 1.458 2.159 1.842 4 4 8 20 20 ILE 1.346 .974 1.175 4 4 8 21 21 GLY 1.585 .000 1.585 4 0 4 22 22 PRO 1.452 1.393 1.427 4 3 7 23 23 LYS 1.314 2.797 2.261 4 5 9 24 24 ALA 1.298 1.335 1.305 4 1 5 25 25 PHE 1.140 1.340 1.271 4 7 11 26 26 PRO 1.151 1.171 1.159 4 3 7 27 27 ASP .976 2.243 1.730 4 4 8 28 28 ALA 1.093 1.234 1.123 4 1 5 29 29 THR 1.009 1.634 1.314 4 3 7 30 30 THR .734 1.014 .865 4 3 7 31 31 VAL .471 .406 .444 4 3 7 32 32 SER .432 1.119 .736 4 2 6 33 33 ALA .663 .769 .686 4 1 5 34 34 LEU .609 .531 .572 4 4 8 35 35 LYS .571 1.556 1.221 4 5 9 36 36 GLU .650 .825 .752 4 5 9 37 37 THR .468 .503 .484 4 3 7 38 38 VAL .408 1.051 .754 4 3 7 39 39 ILE .391 .669 .548 4 4 8 40 40 SER .459 .886 .634 4 2 6 41 41 GLU .384 .891 .712 4 5 9 42 42 TRP .589 .680 .655 4 10 14 43 43 PRO .686 .577 .641 4 3 7 44 44 ARG 1.100 2.417 2.039 4 7 11 45 45 GLU 1.284 1.514 1.416 4 5 9 46 46 LYS 1.298 1.771 1.579 4 5 9 47 47 GLU 1.456 4.094 3.202 4 5 9 48 48 ASN 1.036 2.170 1.700 4 4 8 49 49 GLY 1.180 .000 1.180 4 0 4 50 50 PRO 1.844 1.201 1.600 4 3 7 51 51 LYS 1.365 1.968 1.726 4 5 9 52 52 THR .869 .765 .826 4 3 7 53 53 VAL .676 .753 .710 4 3 7 54 54 LYS 1.263 1.798 1.583 4 5 9 55 55 GLU 1.678 2.646 2.267 4 5 9 56 56 VAL .783 1.546 1.173 4 3 7 57 57 LYS .710 1.387 1.137 4 5 9 58 58 LEU .516 1.476 1.106 4 4 8 59 59 ILE .487 .542 .515 4 4 8 60 60 SER .287 .925 .583 4 2 6 61 61 ALA .323 .367 .332 4 1 5 62 62 GLY .504 .000 .504 4 0 4 63 63 LYS .393 1.133 .884 4 5 9 64 64 VAL .389 1.164 .817 4 3 7 65 65 LEU .344 .945 .711 4 4 8 66 66 GLU .483 1.875 1.434 4 5 9 67 67 ASN .570 .950 .784 4 4 8 68 68 SER .552 1.404 .927 4 2 6 69 69 LYS .622 1.907 1.480 4 5 9 70 70 THR .533 .900 .714 4 3 7 71 71 VAL .343 .541 .439 4 3 7 72 72 LYS .240 .983 .750 4 5 9 73 73 ASP .372 1.768 1.278 4 4 8 74 74 TYR .421 1.234 1.037 4 8 12 75 75 ARG .845 3.924 3.171 4 7 11 76 76 SER 1.206 2.110 1.566 4 2 6 77 77 PRO 2.029 .545 1.575 4 3 7 78 78 VAL 1.696 2.903 2.293 4 3 7 79 79 SER 1.462 2.931 2.071 4 2 6 80 80 ASN 4.492 6.823 5.776 4 4 8 81 81 LEU 4.579 5.983 5.327 4 4 8 82 82 ALA 4.333 6.118 4.744 4 1 5 83 83 GLY 2.153 .000 2.153 4 0 4 84 84 ALA 1.106 2.155 1.381 4 1 5 85 85 VAL .757 1.827 1.326 4 3 7 86 86 THR .914 .956 .932 4 3 7 87 87 THR .856 1.076 .957 4 3 7 88 88 MET .817 1.611 1.277 4 4 8 89 89 HIS .705 2.924 2.308 4 6 10 90 90 VAL .544 1.765 1.227 4 3 7 91 91 ILE 1.030 1.017 1.024 4 4 8 92 92 ILE 1.438 1.655 1.550 4 4 8 93 93 GLN 2.534 3.095 2.859 4 5 9 94 94 ALA 2.386 2.542 2.418 4 1 5 95 95 PRO 1.963 1.877 1.926 4 3 7 96 96 VAL 1.401 3.113 2.297 4 3 7 97 97 THR 2.707 1.694 2.327 4 3 7 98 98 GLU 2.848 5.065 4.226 4 5 9 99 99 LYS 2.772 1.821 2.293 4 5 9 100 100 GLU 5.464 6.684 6.172 4 5 9 101 101 LYS 8.254 12.225 10.907 3 5 8 ENDMDL Model RMS deviations: 1.8807 3.0175 2.4935 403 374 777 MODEL 11 1 1 GLU 6.887 8.170 7.626 4 5 9 2 2 ALA 5.782 5.761 5.777 4 1 5 3 3 GLU 5.371 8.308 7.153 4 5 9 4 4 VAL 2.982 1.279 2.405 4 3 7 5 5 HIS 1.944 5.788 4.649 4 6 10 6 6 ASN 2.515 4.988 3.950 4 4 8 7 7 GLN 2.651 3.219 2.980 4 5 9 8 8 LEU 1.219 2.923 2.239 4 4 8 9 9 GLU .701 1.105 .947 4 5 9 10 10 ILE .392 .875 .678 4 4 8 11 11 LYS .932 1.936 1.571 4 5 9 12 12 PHE 1.365 1.246 1.290 4 7 11 13 13 ARG 1.530 2.732 2.366 4 7 11 14 14 LEU 1.658 1.961 1.816 4 4 8 15 15 THR 1.746 1.174 1.527 4 3 7 16 16 ASP 2.603 2.967 2.791 4 4 8 17 17 GLY 2.790 .000 2.790 4 0 4 18 18 SER 2.467 3.187 2.728 4 2 6 19 19 ASP 2.118 2.460 2.295 4 4 8 20 20 ILE 1.405 1.550 1.479 4 4 8 21 21 GLY .827 .000 .827 4 0 4 22 22 PRO .483 .670 .571 4 3 7 23 23 LYS .294 .829 .648 4 5 9 24 24 ALA .479 .514 .486 4 1 5 25 25 PHE .674 1.057 .936 4 7 11 26 26 PRO .403 .400 .402 4 3 7 27 27 ASP .510 1.244 .951 4 4 8 28 28 ALA .461 .488 .467 4 1 5 29 29 THR .367 .855 .625 4 3 7 30 30 THR .327 .590 .459 4 3 7 31 31 VAL .319 .292 .308 4 3 7 32 32 SER .324 1.097 .686 4 2 6 33 33 ALA .282 .330 .292 4 1 5 34 34 LEU .229 .269 .250 4 4 8 35 35 LYS .208 1.444 1.085 4 5 9 36 36 GLU .415 .956 .764 4 5 9 37 37 THR .648 .513 .594 4 3 7 38 38 VAL 1.117 1.067 1.096 4 3 7 39 39 ILE 1.351 1.429 1.390 4 4 8 40 40 SER 1.810 2.151 1.930 4 2 6 41 41 GLU 1.732 2.823 2.400 4 5 9 42 42 TRP 1.534 2.036 1.906 4 10 14 43 43 PRO 1.291 1.353 1.318 4 3 7 44 44 ARG 2.879 3.070 3.002 4 7 11 45 45 GLU 3.031 4.541 3.942 4 5 9 46 46 LYS 1.800 1.924 1.870 4 5 9 47 47 GLU 2.398 4.472 3.696 4 5 9 48 48 ASN 5.184 8.762 7.199 4 4 8 49 49 GLY 3.479 .000 3.479 4 0 4 50 50 PRO 2.960 2.285 2.691 4 3 7 51 51 LYS 3.340 5.296 4.532 4 5 9 52 52 THR 2.502 3.531 2.987 4 3 7 53 53 VAL 1.957 2.137 2.036 4 3 7 54 54 LYS 2.022 2.394 2.236 4 5 9 55 55 GLU 1.497 2.299 1.983 4 5 9 56 56 VAL 1.140 1.831 1.476 4 3 7 57 57 LYS .510 .910 .759 4 5 9 58 58 LEU .538 1.448 1.093 4 4 8 59 59 ILE .854 1.224 1.056 4 4 8 60 60 SER .711 1.126 .871 4 2 6 61 61 ALA .616 .515 .597 4 1 5 62 62 GLY 1.047 .000 1.047 4 0 4 63 63 LYS .859 2.311 1.815 4 5 9 64 64 VAL .830 1.598 1.220 4 3 7 65 65 LEU .878 .946 .913 4 4 8 66 66 GLU 1.204 3.246 2.549 4 5 9 67 67 ASN .796 1.455 1.173 4 4 8 68 68 SER .928 2.157 1.458 4 2 6 69 69 LYS .520 1.043 .851 4 5 9 70 70 THR .317 1.178 .808 4 3 7 71 71 VAL .319 .649 .488 4 3 7 72 72 LYS .295 .985 .760 4 5 9 73 73 ASP .840 1.037 .944 4 4 8 74 74 TYR 1.291 1.093 1.163 4 8 12 75 75 ARG 1.006 1.682 1.473 4 7 11 76 76 SER 1.760 2.933 2.221 4 2 6 77 77 PRO 2.606 .947 2.065 4 3 7 78 78 VAL 3.102 4.169 3.598 4 3 7 79 79 SER 2.423 4.058 3.066 4 2 6 80 80 ASN 1.796 4.048 3.131 4 4 8 81 81 LEU 1.155 2.955 2.243 4 4 8 82 82 ALA .830 1.007 .868 4 1 5 83 83 GLY .920 .000 .920 4 0 4 84 84 ALA .746 .884 .775 4 1 5 85 85 VAL 1.297 1.375 1.331 4 3 7 86 86 THR 1.498 1.876 1.671 4 3 7 87 87 THR 1.803 1.982 1.882 4 3 7 88 88 MET 1.272 2.941 2.265 4 4 8 89 89 HIS 1.060 1.390 1.268 4 6 10 90 90 VAL 1.191 1.049 1.133 4 3 7 91 91 ILE 1.126 1.337 1.236 4 4 8 92 92 ILE 1.676 2.449 2.098 4 4 8 93 93 GLN 1.573 2.246 1.975 4 5 9 94 94 ALA 1.322 2.128 1.518 4 1 5 95 95 PRO 1.083 2.075 1.586 4 3 7 96 96 VAL 1.840 3.019 2.417 4 3 7 97 97 THR 2.867 2.333 2.652 4 3 7 98 98 GLU 5.588 5.938 5.785 4 5 9 99 99 LYS 7.259 12.321 10.381 4 5 9 100 100 GLU 7.327 4.969 6.130 4 5 9 101 101 LYS 10.513 14.428 13.098 3 5 8 ENDMDL Model RMS deviations: 2.4263 3.6566 3.0804 403 374 777 MODEL 12 1 1 GLU 5.326 6.000 5.710 4 5 9 2 2 ALA 5.204 6.670 5.528 4 1 5 3 3 GLU 2.942 3.813 3.453 4 5 9 4 4 VAL 2.504 3.715 3.082 4 3 7 5 5 HIS 1.573 5.162 4.120 4 6 10 6 6 ASN 2.056 4.362 3.410 4 4 8 7 7 GLN 1.769 2.529 2.223 4 5 9 8 8 LEU 1.366 1.479 1.423 4 4 8 9 9 GLU 1.116 1.343 1.247 4 5 9 10 10 ILE .871 .973 .924 4 4 8 11 11 LYS .830 1.197 1.050 4 5 9 12 12 PHE .884 1.184 1.084 4 7 11 13 13 ARG .871 1.607 1.385 4 7 11 14 14 LEU .932 1.184 1.066 4 4 8 15 15 THR 1.466 1.934 1.682 4 3 7 16 16 ASP 1.280 1.739 1.526 4 4 8 17 17 GLY .741 .000 .741 4 0 4 18 18 SER .362 .648 .477 4 2 6 19 19 ASP .775 1.513 1.202 4 4 8 20 20 ILE .776 .764 .770 4 4 8 21 21 GLY .749 .000 .749 4 0 4 22 22 PRO .814 .846 .828 4 3 7 23 23 LYS .906 2.488 1.950 4 5 9 24 24 ALA 1.248 1.434 1.287 4 1 5 25 25 PHE 1.280 1.235 1.252 4 7 11 26 26 PRO 1.505 1.575 1.535 4 3 7 27 27 ASP 1.756 2.248 2.017 4 4 8 28 28 ALA 1.711 1.706 1.710 4 1 5 29 29 THR 1.501 1.561 1.527 4 3 7 30 30 THR 1.315 1.990 1.639 4 3 7 31 31 VAL 1.217 1.015 1.135 4 3 7 32 32 SER 1.485 1.728 1.571 4 2 6 33 33 ALA 1.713 1.970 1.767 4 1 5 34 34 LEU 1.366 1.203 1.287 4 4 8 35 35 LYS 1.116 .997 1.051 4 5 9 36 36 GLU 1.540 1.922 1.763 4 5 9 37 37 THR 1.558 1.614 1.582 4 3 7 38 38 VAL 1.491 1.461 1.478 4 3 7 39 39 ILE 1.731 1.642 1.687 4 4 8 40 40 SER 2.006 1.700 1.909 4 2 6 41 41 GLU 1.845 2.271 2.092 4 5 9 42 42 TRP 1.556 2.034 1.910 4 10 14 43 43 PRO 1.232 1.930 1.570 4 3 7 44 44 ARG 1.363 3.747 3.100 4 7 11 45 45 GLU 2.624 3.429 3.097 4 5 9 46 46 LYS 2.170 3.450 2.950 4 5 9 47 47 GLU 3.015 4.951 4.202 4 5 9 48 48 ASN 1.724 1.961 1.846 4 4 8 49 49 GLY 2.587 .000 2.587 4 0 4 50 50 PRO 2.184 3.651 2.905 4 3 7 51 51 LYS 3.294 6.860 5.565 4 5 9 52 52 THR 1.413 2.395 1.897 4 3 7 53 53 VAL 1.013 1.452 1.221 4 3 7 54 54 LYS 1.203 2.323 1.908 4 5 9 55 55 GLU .833 1.384 1.172 4 5 9 56 56 VAL .387 1.174 .822 4 3 7 57 57 LYS .661 1.302 1.066 4 5 9 58 58 LEU .940 1.304 1.137 4 4 8 59 59 ILE .926 1.181 1.061 4 4 8 60 60 SER .575 .817 .665 4 2 6 61 61 ALA .696 .747 .707 4 1 5 62 62 GLY .629 .000 .629 4 0 4 63 63 LYS .569 1.639 1.279 4 5 9 64 64 VAL .628 1.379 1.020 4 3 7 65 65 LEU .666 1.229 .989 4 4 8 66 66 GLU .786 2.748 2.114 4 5 9 67 67 ASN .986 2.555 1.936 4 4 8 68 68 SER 1.266 1.642 1.402 4 2 6 69 69 LYS .902 2.016 1.618 4 5 9 70 70 THR 1.066 1.103 1.082 4 3 7 71 71 VAL 1.097 1.355 1.214 4 3 7 72 72 LYS 1.123 1.941 1.629 4 5 9 73 73 ASP 1.424 1.461 1.443 4 4 8 74 74 TYR 1.222 1.611 1.493 4 8 12 75 75 ARG 1.217 3.397 2.807 4 7 11 76 76 SER 2.281 2.852 2.486 4 2 6 77 77 PRO 4.116 3.520 3.872 4 3 7 78 78 VAL 7.602 7.884 7.724 4 3 7 79 79 SER 5.381 7.044 5.987 4 2 6 80 80 ASN 3.081 3.093 3.087 4 4 8 81 81 LEU 2.622 3.923 3.336 4 4 8 82 82 ALA 1.424 1.596 1.460 4 1 5 83 83 GLY .997 .000 .997 4 0 4 84 84 ALA .549 .825 .614 4 1 5 85 85 VAL .882 1.336 1.100 4 3 7 86 86 THR .876 .917 .894 4 3 7 87 87 THR 1.121 1.124 1.122 4 3 7 88 88 MET .919 1.068 .996 4 4 8 89 89 HIS .720 .864 .810 4 6 10 90 90 VAL .868 .964 .910 4 3 7 91 91 ILE .939 1.064 1.004 4 4 8 92 92 ILE .837 1.020 .933 4 4 8 93 93 GLN .831 1.541 1.275 4 5 9 94 94 ALA 1.643 1.073 1.545 4 1 5 95 95 PRO 2.723 3.158 2.918 4 3 7 96 96 VAL 2.421 3.117 2.741 4 3 7 97 97 THR 1.903 2.338 2.101 4 3 7 98 98 GLU 1.937 4.908 3.880 4 5 9 99 99 LYS 3.681 1.539 2.709 4 5 9 100 100 GLU 6.730 9.407 8.324 4 5 9 101 101 LYS 7.090 11.176 9.844 3 5 8 ENDMDL Model RMS deviations: 2.1539 3.1381 2.6732 403 374 777 MODEL 13 1 1 GLU 7.446 7.655 7.563 4 5 9 2 2 ALA 6.853 8.505 7.213 4 1 5 3 3 GLU 6.389 6.819 6.632 4 5 9 4 4 VAL 4.696 6.240 5.412 4 3 7 5 5 HIS 3.588 6.831 5.758 4 6 10 6 6 ASN 1.093 3.297 2.456 4 4 8 7 7 GLN .526 1.855 1.426 4 5 9 8 8 LEU .496 1.046 .819 4 4 8 9 9 GLU .776 1.750 1.403 4 5 9 10 10 ILE .942 .850 .897 4 4 8 11 11 LYS .878 1.439 1.222 4 5 9 12 12 PHE .791 1.440 1.244 4 7 11 13 13 ARG .649 1.574 1.315 4 7 11 14 14 LEU .733 1.815 1.384 4 4 8 15 15 THR .663 1.388 1.038 4 3 7 16 16 ASP .759 1.848 1.413 4 4 8 17 17 GLY .661 .000 .661 4 0 4 18 18 SER .796 1.205 .952 4 2 6 19 19 ASP .711 1.569 1.218 4 4 8 20 20 ILE .633 .523 .581 4 4 8 21 21 GLY .967 .000 .967 4 0 4 22 22 PRO 1.124 1.165 1.142 4 3 7 23 23 LYS 1.080 .921 .995 4 5 9 24 24 ALA 1.130 1.324 1.172 4 1 5 25 25 PHE .749 1.209 1.065 4 7 11 26 26 PRO .749 .823 .782 4 3 7 27 27 ASP .686 1.248 1.007 4 4 8 28 28 ALA .908 1.068 .942 4 1 5 29 29 THR .804 1.097 .941 4 3 7 30 30 THR .919 1.985 1.474 4 3 7 31 31 VAL 1.061 1.120 1.087 4 3 7 32 32 SER 1.088 1.501 1.241 4 2 6 33 33 ALA .824 .696 .800 4 1 5 34 34 LEU .853 .797 .826 4 4 8 35 35 LYS 1.421 3.993 3.123 4 5 9 36 36 GLU 1.535 1.735 1.649 4 5 9 37 37 THR 1.216 1.324 1.264 4 3 7 38 38 VAL .998 1.185 1.082 4 3 7 39 39 ILE .962 1.254 1.117 4 4 8 40 40 SER 1.098 2.112 1.513 4 2 6 41 41 GLU 1.010 1.626 1.386 4 5 9 42 42 TRP .853 1.246 1.147 4 10 14 43 43 PRO 1.493 .946 1.287 4 3 7 44 44 ARG 3.009 4.619 4.107 4 7 11 45 45 GLU 3.237 1.989 2.618 4 5 9 46 46 LYS 3.294 3.940 3.667 4 5 9 47 47 GLU 4.524 5.490 5.083 4 5 9 48 48 ASN 3.528 7.103 5.608 4 4 8 49 49 GLY 1.110 .000 1.110 4 0 4 50 50 PRO .975 .850 .923 4 3 7 51 51 LYS .917 3.252 2.500 4 5 9 52 52 THR 1.059 1.392 1.213 4 3 7 53 53 VAL 1.634 1.879 1.744 4 3 7 54 54 LYS 3.095 4.548 3.969 4 5 9 55 55 GLU 2.731 3.470 3.163 4 5 9 56 56 VAL 1.450 1.542 1.491 4 3 7 57 57 LYS .696 .835 .776 4 5 9 58 58 LEU .363 1.372 1.003 4 4 8 59 59 ILE .462 .961 .754 4 4 8 60 60 SER .965 1.286 1.082 4 2 6 61 61 ALA 1.365 1.508 1.395 4 1 5 62 62 GLY 1.248 .000 1.248 4 0 4 63 63 LYS 1.093 2.396 1.929 4 5 9 64 64 VAL .945 1.270 1.096 4 3 7 65 65 LEU 1.026 1.337 1.192 4 4 8 66 66 GLU 1.248 1.443 1.360 4 5 9 67 67 ASN 1.690 1.956 1.828 4 4 8 68 68 SER 1.952 1.977 1.960 4 2 6 69 69 LYS 1.547 2.711 2.268 4 5 9 70 70 THR 1.221 1.449 1.323 4 3 7 71 71 VAL .889 .438 .731 4 3 7 72 72 LYS 1.461 2.752 2.271 4 5 9 73 73 ASP 1.574 2.511 2.095 4 4 8 74 74 TYR 1.113 1.950 1.717 4 8 12 75 75 ARG 1.129 1.531 1.399 4 7 11 76 76 SER 1.425 2.792 1.988 4 2 6 77 77 PRO 1.641 1.367 1.529 4 3 7 78 78 VAL 4.796 4.872 4.828 4 3 7 79 79 SER 3.959 5.222 4.420 4 2 6 80 80 ASN 4.428 4.590 4.510 4 4 8 81 81 LEU 3.037 5.366 4.360 4 4 8 82 82 ALA 2.272 2.414 2.301 4 1 5 83 83 GLY 2.109 .000 2.109 4 0 4 84 84 ALA 1.906 2.154 1.958 4 1 5 85 85 VAL 1.434 2.125 1.764 4 3 7 86 86 THR .985 .746 .890 4 3 7 87 87 THR 1.005 1.280 1.131 4 3 7 88 88 MET 1.047 1.851 1.504 4 4 8 89 89 HIS .833 1.261 1.109 4 6 10 90 90 VAL .576 1.067 .823 4 3 7 91 91 ILE .350 .655 .525 4 4 8 92 92 ILE .771 1.449 1.161 4 4 8 93 93 GLN 1.090 1.814 1.535 4 5 9 94 94 ALA 2.071 1.922 2.042 4 1 5 95 95 PRO 3.256 3.186 3.226 4 3 7 96 96 VAL 5.104 6.557 5.772 4 3 7 97 97 THR 3.275 4.370 3.783 4 3 7 98 98 GLU 2.497 4.322 3.626 4 5 9 99 99 LYS 2.359 4.779 3.894 4 5 9 100 100 GLU 2.887 2.731 2.801 4 5 9 101 101 LYS 4.687 5.050 4.917 3 5 8 ENDMDL Model RMS deviations: 2.2529 3.0532 2.6682 403 374 777 MODEL 14 1 1 GLU 1.823 1.620 1.713 4 5 9 2 2 ALA 2.096 3.420 2.419 4 1 5 3 3 GLU 3.477 6.146 5.134 4 5 9 4 4 VAL 4.265 4.967 4.579 4 3 7 5 5 HIS 2.634 6.367 5.206 4 6 10 6 6 ASN 1.226 3.519 2.635 4 4 8 7 7 GLN .909 1.565 1.314 4 5 9 8 8 LEU .637 1.379 1.074 4 4 8 9 9 GLU .625 1.919 1.490 4 5 9 10 10 ILE .623 .604 .614 4 4 8 11 11 LYS .704 1.737 1.377 4 5 9 12 12 PHE .438 .819 .705 4 7 11 13 13 ARG .426 2.689 2.160 4 7 11 14 14 LEU .827 1.488 1.204 4 4 8 15 15 THR 1.394 1.701 1.533 4 3 7 16 16 ASP 1.882 2.375 2.143 4 4 8 17 17 GLY 1.984 .000 1.984 4 0 4 18 18 SER 1.457 2.203 1.742 4 2 6 19 19 ASP 1.307 2.146 1.777 4 4 8 20 20 ILE .827 .941 .886 4 4 8 21 21 GLY .692 .000 .692 4 0 4 22 22 PRO .610 .890 .743 4 3 7 23 23 LYS .650 1.396 1.127 4 5 9 24 24 ALA .565 .721 .600 4 1 5 25 25 PHE .437 1.057 .883 4 7 11 26 26 PRO .502 .794 .644 4 3 7 27 27 ASP .673 1.706 1.297 4 4 8 28 28 ALA 1.104 1.330 1.153 4 1 5 29 29 THR .872 1.093 .973 4 3 7 30 30 THR .830 1.088 .949 4 3 7 31 31 VAL .866 1.183 1.014 4 3 7 32 32 SER .551 1.249 .850 4 2 6 33 33 ALA .394 .416 .399 4 1 5 34 34 LEU .589 .682 .638 4 4 8 35 35 LYS .804 1.635 1.332 4 5 9 36 36 GLU .713 1.378 1.132 4 5 9 37 37 THR .470 .637 .548 4 3 7 38 38 VAL .407 1.142 .808 4 3 7 39 39 ILE .929 1.505 1.251 4 4 8 40 40 SER 1.412 1.345 1.390 4 2 6 41 41 GLU 1.084 1.639 1.419 4 5 9 42 42 TRP .671 1.509 1.325 4 10 14 43 43 PRO 1.230 1.891 1.548 4 3 7 44 44 ARG 2.580 4.818 4.147 4 7 11 45 45 GLU 3.677 5.835 4.992 4 5 9 46 46 LYS 3.149 3.633 3.426 4 5 9 47 47 GLU 4.666 5.913 5.395 4 5 9 48 48 ASN 3.489 6.893 5.463 4 4 8 49 49 GLY 1.543 .000 1.543 4 0 4 50 50 PRO 2.569 1.934 2.318 4 3 7 51 51 LYS 3.394 4.670 4.151 4 5 9 52 52 THR 2.678 3.327 2.974 4 3 7 53 53 VAL 2.053 1.951 2.010 4 3 7 54 54 LYS 3.511 6.324 5.263 4 5 9 55 55 GLU 3.511 6.624 5.464 4 5 9 56 56 VAL 2.006 2.595 2.277 4 3 7 57 57 LYS 1.311 2.567 2.104 4 5 9 58 58 LEU .880 1.481 1.218 4 4 8 59 59 ILE .629 .870 .759 4 4 8 60 60 SER .208 .718 .448 4 2 6 61 61 ALA .325 .255 .312 4 1 5 62 62 GLY .533 .000 .533 4 0 4 63 63 LYS .462 2.914 2.194 4 5 9 64 64 VAL .686 1.495 1.108 4 3 7 65 65 LEU .767 1.150 .978 4 4 8 66 66 GLU 1.018 2.481 1.970 4 5 9 67 67 ASN .877 1.151 1.024 4 4 8 68 68 SER .898 .979 .926 4 2 6 69 69 LYS 1.089 1.493 1.328 4 5 9 70 70 THR 1.199 1.706 1.438 4 3 7 71 71 VAL .882 .633 .785 4 3 7 72 72 LYS 1.031 1.663 1.417 4 5 9 73 73 ASP 1.285 1.768 1.545 4 4 8 74 74 TYR 1.088 2.095 1.823 4 8 12 75 75 ARG 1.333 1.629 1.528 4 7 11 76 76 SER 1.059 1.318 1.152 4 2 6 77 77 PRO 2.567 1.833 2.281 4 3 7 78 78 VAL 3.948 4.654 4.265 4 3 7 79 79 SER 4.332 4.834 4.506 4 2 6 80 80 ASN 4.666 8.173 6.654 4 4 8 81 81 LEU 2.696 3.632 3.199 4 4 8 82 82 ALA 1.110 2.101 1.367 4 1 5 83 83 GLY 1.114 .000 1.114 4 0 4 84 84 ALA .802 1.450 .967 4 1 5 85 85 VAL .818 1.051 .925 4 3 7 86 86 THR .621 .610 .616 4 3 7 87 87 THR .492 .788 .636 4 3 7 88 88 MET .302 1.086 .797 4 4 8 89 89 HIS .599 .869 .772 4 6 10 90 90 VAL .975 1.320 1.136 4 3 7 91 91 ILE 1.167 .816 1.007 4 4 8 92 92 ILE 1.408 1.877 1.659 4 4 8 93 93 GLN 1.443 1.418 1.429 4 5 9 94 94 ALA .909 .666 .866 4 1 5 95 95 PRO .971 1.122 1.038 4 3 7 96 96 VAL 3.229 4.645 3.900 4 3 7 97 97 THR 3.496 5.176 4.297 4 3 7 98 98 GLU 3.943 4.758 4.414 4 5 9 99 99 LYS 4.899 7.957 6.770 4 5 9 100 100 GLU 4.036 4.371 4.225 4 5 9 101 101 LYS 5.813 4.259 4.900 3 5 8 ENDMDL Model RMS deviations: 2.0100 3.1767 2.6368 403 374 777 MODEL 15 1 1 GLU 8.524 8.633 8.585 4 5 9 2 2 ALA 6.635 6.550 6.618 4 1 5 3 3 GLU 5.519 10.264 8.489 4 5 9 4 4 VAL 3.802 4.890 4.302 4 3 7 5 5 HIS 1.802 3.077 2.642 4 6 10 6 6 ASN 1.048 3.011 2.254 4 4 8 7 7 GLN 1.206 1.577 1.424 4 5 9 8 8 LEU 1.049 1.168 1.110 4 4 8 9 9 GLU 1.138 1.918 1.619 4 5 9 10 10 ILE 1.165 1.183 1.174 4 4 8 11 11 LYS 1.194 1.145 1.167 4 5 9 12 12 PHE 1.306 1.572 1.481 4 7 11 13 13 ARG 1.314 1.326 1.322 4 7 11 14 14 LEU 1.574 1.834 1.709 4 4 8 15 15 THR 1.700 2.028 1.848 4 3 7 16 16 ASP 1.768 1.936 1.854 4 4 8 17 17 GLY 1.920 .000 1.920 4 0 4 18 18 SER 1.761 2.008 1.847 4 2 6 19 19 ASP 1.561 1.640 1.601 4 4 8 20 20 ILE 1.425 1.580 1.504 4 4 8 21 21 GLY 1.413 .000 1.413 4 0 4 22 22 PRO 1.285 1.189 1.245 4 3 7 23 23 LYS 1.260 1.925 1.662 4 5 9 24 24 ALA 1.167 1.232 1.180 4 1 5 25 25 PHE .931 1.318 1.192 4 7 11 26 26 PRO .911 1.160 1.026 4 3 7 27 27 ASP 1.225 1.241 1.233 4 4 8 28 28 ALA 1.633 1.971 1.706 4 1 5 29 29 THR 1.216 1.181 1.201 4 3 7 30 30 THR 1.142 .923 1.054 4 3 7 31 31 VAL 1.062 1.008 1.039 4 3 7 32 32 SER 1.086 1.520 1.248 4 2 6 33 33 ALA 1.325 1.419 1.344 4 1 5 34 34 LEU 1.479 1.487 1.483 4 4 8 35 35 LYS 1.394 1.512 1.460 4 5 9 36 36 GLU 1.386 2.931 2.372 4 5 9 37 37 THR 1.631 1.847 1.727 4 3 7 38 38 VAL 1.761 2.033 1.882 4 3 7 39 39 ILE 1.587 1.676 1.632 4 4 8 40 40 SER 1.497 1.610 1.536 4 2 6 41 41 GLU 1.292 1.250 1.268 4 5 9 42 42 TRP 1.652 1.774 1.740 4 10 14 43 43 PRO 2.334 2.351 2.341 4 3 7 44 44 ARG 2.658 2.137 2.340 4 7 11 45 45 GLU 3.050 3.541 3.332 4 5 9 46 46 LYS 2.405 2.778 2.619 4 5 9 47 47 GLU 2.464 3.792 3.270 4 5 9 48 48 ASN 2.032 3.642 2.949 4 4 8 49 49 GLY 1.181 .000 1.181 4 0 4 50 50 PRO 1.903 2.306 2.085 4 3 7 51 51 LYS 1.406 3.721 2.927 4 5 9 52 52 THR 1.361 1.446 1.398 4 3 7 53 53 VAL 1.041 1.546 1.282 4 3 7 54 54 LYS 1.171 1.047 1.104 4 5 9 55 55 GLU 1.438 2.000 1.772 4 5 9 56 56 VAL 1.162 1.330 1.237 4 3 7 57 57 LYS 1.144 2.894 2.288 4 5 9 58 58 LEU 1.030 1.300 1.173 4 4 8 59 59 ILE 1.068 1.437 1.266 4 4 8 60 60 SER .854 1.088 .938 4 2 6 61 61 ALA 1.076 .885 1.040 4 1 5 62 62 GLY 1.579 .000 1.579 4 0 4 63 63 LYS .882 2.710 2.104 4 5 9 64 64 VAL .891 1.644 1.270 4 3 7 65 65 LEU .369 1.256 .926 4 4 8 66 66 GLU .447 2.252 1.705 4 5 9 67 67 ASN .471 1.191 .905 4 4 8 68 68 SER .824 .695 .783 4 2 6 69 69 LYS .906 1.476 1.255 4 5 9 70 70 THR 1.079 .842 .984 4 3 7 71 71 VAL 1.462 1.498 1.478 4 3 7 72 72 LYS 1.433 1.107 1.263 4 5 9 73 73 ASP 1.706 1.803 1.755 4 4 8 74 74 TYR 2.317 2.251 2.273 4 8 12 75 75 ARG 2.213 4.416 3.767 4 7 11 76 76 SER 2.578 3.482 2.911 4 2 6 77 77 PRO 2.790 2.015 2.488 4 3 7 78 78 VAL 2.198 2.345 2.262 4 3 7 79 79 SER 2.361 4.180 3.088 4 2 6 80 80 ASN 2.721 5.159 4.124 4 4 8 81 81 LEU 1.886 3.788 2.993 4 4 8 82 82 ALA .843 1.412 .983 4 1 5 83 83 GLY 1.813 .000 1.813 4 0 4 84 84 ALA 1.147 .562 1.056 4 1 5 85 85 VAL .877 1.000 .932 4 3 7 86 86 THR .945 .850 .906 4 3 7 87 87 THR 1.092 1.292 1.182 4 3 7 88 88 MET 1.034 1.249 1.147 4 4 8 89 89 HIS 1.175 1.656 1.482 4 6 10 90 90 VAL 1.470 1.517 1.490 4 3 7 91 91 ILE 1.506 1.490 1.498 4 4 8 92 92 ILE 1.740 2.196 1.981 4 4 8 93 93 GLN 1.411 1.527 1.477 4 5 9 94 94 ALA 1.484 3.090 1.916 4 1 5 95 95 PRO 1.197 2.952 2.134 4 3 7 96 96 VAL 2.436 4.363 3.399 4 3 7 97 97 THR 3.745 2.544 3.284 4 3 7 98 98 GLU 7.636 10.565 9.376 4 5 9 99 99 LYS 6.434 7.338 6.951 4 5 9 100 100 GLU 8.264 8.785 8.557 4 5 9 101 101 LYS 9.783 10.443 10.201 3 5 8 ENDMDL Model RMS deviations: 2.5161 3.4420 2.9977 403 374 777 MODEL 16 1 1 GLU 3.006 2.916 2.956 4 5 9 2 2 ALA 3.279 4.393 3.530 4 1 5 3 3 GLU 1.697 3.560 2.884 4 5 9 4 4 VAL 3.457 5.328 4.358 4 3 7 5 5 HIS 3.486 5.924 5.091 4 6 10 6 6 ASN 1.294 1.318 1.306 4 4 8 7 7 GLN .568 1.665 1.297 4 5 9 8 8 LEU .416 1.539 1.127 4 4 8 9 9 GLU .460 1.260 .988 4 5 9 10 10 ILE .383 .305 .347 4 4 8 11 11 LYS .353 1.381 1.056 4 5 9 12 12 PHE .478 .625 .576 4 7 11 13 13 ARG .663 1.938 1.597 4 7 11 14 14 LEU .905 1.151 1.035 4 4 8 15 15 THR 1.565 1.629 1.592 4 3 7 16 16 ASP 1.774 2.544 2.193 4 4 8 17 17 GLY 1.691 .000 1.691 4 0 4 18 18 SER .992 .831 .942 4 2 6 19 19 ASP .993 1.242 1.124 4 4 8 20 20 ILE .837 .788 .813 4 4 8 21 21 GLY 1.024 .000 1.024 4 0 4 22 22 PRO .653 .462 .579 4 3 7 23 23 LYS .702 1.489 1.205 4 5 9 24 24 ALA .792 .832 .800 4 1 5 25 25 PHE .592 .978 .858 4 7 11 26 26 PRO .547 .865 .701 4 3 7 27 27 ASP .424 1.958 1.417 4 4 8 28 28 ALA .662 .867 .708 4 1 5 29 29 THR .564 1.664 1.170 4 3 7 30 30 THR .607 .527 .574 4 3 7 31 31 VAL .559 .705 .626 4 3 7 32 32 SER .542 .887 .677 4 2 6 33 33 ALA .670 .678 .672 4 1 5 34 34 LEU .674 .648 .661 4 4 8 35 35 LYS .660 2.842 2.164 4 5 9 36 36 GLU .647 .949 .829 4 5 9 37 37 THR .762 .886 .818 4 3 7 38 38 VAL .826 1.134 .970 4 3 7 39 39 ILE .514 .453 .484 4 4 8 40 40 SER .486 1.062 .731 4 2 6 41 41 GLU .763 1.465 1.205 4 5 9 42 42 TRP 1.228 1.478 1.411 4 10 14 43 43 PRO 2.038 1.599 1.863 4 3 7 44 44 ARG 3.126 6.375 5.423 4 7 11 45 45 GLU 3.114 4.019 3.645 4 5 9 46 46 LYS 2.748 1.882 2.308 4 5 9 47 47 GLU 5.962 4.646 5.272 4 5 9 48 48 ASN 9.177 12.390 10.903 4 4 8 49 49 GLY 5.575 .000 5.575 4 0 4 50 50 PRO 2.284 2.779 2.508 4 3 7 51 51 LYS 2.720 4.872 4.059 4 5 9 52 52 THR 1.890 1.727 1.822 4 3 7 53 53 VAL 1.997 2.223 2.097 4 3 7 54 54 LYS 1.998 2.290 2.165 4 5 9 55 55 GLU 2.381 3.272 2.910 4 5 9 56 56 VAL 1.406 2.202 1.791 4 3 7 57 57 LYS 1.257 1.790 1.576 4 5 9 58 58 LEU .727 1.539 1.204 4 4 8 59 59 ILE .805 .935 .873 4 4 8 60 60 SER 1.015 1.162 1.066 4 2 6 61 61 ALA 1.310 1.349 1.318 4 1 5 62 62 GLY 1.200 .000 1.200 4 0 4 63 63 LYS .810 1.049 .951 4 5 9 64 64 VAL .585 1.336 .980 4 3 7 65 65 LEU .769 1.060 .926 4 4 8 66 66 GLU 1.362 2.462 2.047 4 5 9 67 67 ASN 1.242 2.366 1.889 4 4 8 68 68 SER 1.103 1.332 1.184 4 2 6 69 69 LYS .840 2.132 1.685 4 5 9 70 70 THR .555 .725 .633 4 3 7 71 71 VAL .521 .586 .550 4 3 7 72 72 LYS .698 1.563 1.255 4 5 9 73 73 ASP 1.462 1.681 1.575 4 4 8 74 74 TYR 1.631 2.599 2.322 4 8 12 75 75 ARG 1.093 3.878 3.163 4 7 11 76 76 SER 2.091 4.178 2.955 4 2 6 77 77 PRO 1.911 1.368 1.700 4 3 7 78 78 VAL 4.003 5.926 4.920 4 3 7 79 79 SER 2.448 4.366 3.217 4 2 6 80 80 ASN 2.149 3.670 3.008 4 4 8 81 81 LEU 1.535 3.298 2.572 4 4 8 82 82 ALA 1.818 2.747 2.038 4 1 5 83 83 GLY 1.702 .000 1.702 4 0 4 84 84 ALA 1.339 1.887 1.465 4 1 5 85 85 VAL .678 .790 .728 4 3 7 86 86 THR .316 .486 .398 4 3 7 87 87 THR .444 .593 .513 4 3 7 88 88 MET .403 1.171 .875 4 4 8 89 89 HIS .538 1.082 .904 4 6 10 90 90 VAL .701 .810 .749 4 3 7 91 91 ILE .890 .708 .804 4 4 8 92 92 ILE 1.070 1.512 1.310 4 4 8 93 93 GLN 1.577 2.023 1.838 4 5 9 94 94 ALA 1.579 1.117 1.498 4 1 5 95 95 PRO 2.165 2.928 2.520 4 3 7 96 96 VAL 2.814 4.041 3.395 4 3 7 97 97 THR 2.125 2.598 2.339 4 3 7 98 98 GLU 1.918 3.574 2.955 4 5 9 99 99 LYS 2.694 6.305 5.031 4 5 9 100 100 GLU 4.727 8.399 7.009 4 5 9 101 101 LYS 6.245 5.745 5.938 3 5 8 ENDMDL Model RMS deviations: 2.0918 3.0984 2.6249 403 374 777 MODEL 17 1 1 GLU 6.585 4.284 5.428 4 5 9 2 2 ALA 5.850 7.600 6.240 4 1 5 3 3 GLU 4.031 4.561 4.333 4 5 9 4 4 VAL 2.820 3.991 3.372 4 3 7 5 5 HIS 2.201 5.472 4.461 4 6 10 6 6 ASN 1.790 3.520 2.792 4 4 8 7 7 GLN 1.970 2.321 2.172 4 5 9 8 8 LEU 1.586 2.274 1.961 4 4 8 9 9 GLU 1.385 1.714 1.576 4 5 9 10 10 ILE .985 1.009 .997 4 4 8 11 11 LYS .782 1.772 1.420 4 5 9 12 12 PHE .516 .840 .739 4 7 11 13 13 ARG .674 2.532 2.061 4 7 11 14 14 LEU .634 1.004 .840 4 4 8 15 15 THR .714 1.800 1.296 4 3 7 16 16 ASP .618 1.021 .844 4 4 8 17 17 GLY .641 .000 .641 4 0 4 18 18 SER .492 .930 .671 4 2 6 19 19 ASP .549 1.166 .912 4 4 8 20 20 ILE .503 .660 .587 4 4 8 21 21 GLY .487 .000 .487 4 0 4 22 22 PRO .822 1.015 .910 4 3 7 23 23 LYS 1.003 1.593 1.363 4 5 9 24 24 ALA 1.240 1.193 1.231 4 1 5 25 25 PHE 1.548 1.471 1.500 4 7 11 26 26 PRO 1.320 1.541 1.419 4 3 7 27 27 ASP 1.119 1.212 1.166 4 4 8 28 28 ALA .471 .404 .458 4 1 5 29 29 THR .380 .884 .646 4 3 7 30 30 THR .565 .736 .644 4 3 7 31 31 VAL .741 .682 .716 4 3 7 32 32 SER 1.063 1.668 1.296 4 2 6 33 33 ALA 1.216 1.257 1.224 4 1 5 34 34 LEU 1.070 .821 .953 4 4 8 35 35 LYS 1.160 2.445 1.980 4 5 9 36 36 GLU 1.341 1.626 1.506 4 5 9 37 37 THR 1.392 1.553 1.463 4 3 7 38 38 VAL 1.226 1.367 1.288 4 3 7 39 39 ILE 1.155 1.246 1.202 4 4 8 40 40 SER 1.136 1.705 1.352 4 2 6 41 41 GLU 1.226 1.674 1.491 4 5 9 42 42 TRP 1.334 .606 .878 4 10 14 43 43 PRO 1.853 1.807 1.834 4 3 7 44 44 ARG 2.551 3.282 3.037 4 7 11 45 45 GLU 2.913 3.475 3.237 4 5 9 46 46 LYS 2.534 2.070 2.288 4 5 9 47 47 GLU 3.320 7.312 5.883 4 5 9 48 48 ASN 2.528 4.064 3.384 4 4 8 49 49 GLY 1.263 .000 1.263 4 0 4 50 50 PRO 1.031 1.879 1.456 4 3 7 51 51 LYS 1.688 1.962 1.845 4 5 9 52 52 THR 1.009 .839 .940 4 3 7 53 53 VAL 1.738 2.451 2.074 4 3 7 54 54 LYS 1.852 1.472 1.652 4 5 9 55 55 GLU 1.407 1.613 1.525 4 5 9 56 56 VAL .772 1.264 1.012 4 3 7 57 57 LYS .295 2.146 1.611 4 5 9 58 58 LEU .433 1.780 1.295 4 4 8 59 59 ILE .506 1.095 .853 4 4 8 60 60 SER .720 1.145 .885 4 2 6 61 61 ALA .917 .985 .931 4 1 5 62 62 GLY .796 .000 .796 4 0 4 63 63 LYS .670 1.378 1.120 4 5 9 64 64 VAL .687 1.355 1.027 4 3 7 65 65 LEU 1.195 1.752 1.500 4 4 8 66 66 GLU 1.378 2.760 2.253 4 5 9 67 67 ASN 1.116 1.874 1.542 4 4 8 68 68 SER 1.324 2.651 1.874 4 2 6 69 69 LYS .960 1.361 1.199 4 5 9 70 70 THR .750 .902 .818 4 3 7 71 71 VAL .421 .483 .448 4 3 7 72 72 LYS .561 1.729 1.342 4 5 9 73 73 ASP .821 2.617 1.939 4 4 8 74 74 TYR 1.350 3.776 3.180 4 8 12 75 75 ARG 1.273 2.144 1.875 4 7 11 76 76 SER 2.333 3.520 2.785 4 2 6 77 77 PRO 3.028 1.928 2.614 4 3 7 78 78 VAL 3.732 5.139 4.390 4 3 7 79 79 SER 3.524 5.322 4.210 4 2 6 80 80 ASN 2.162 3.111 2.679 4 4 8 81 81 LEU 1.408 3.812 2.873 4 4 8 82 82 ALA 1.112 1.870 1.299 4 1 5 83 83 GLY 1.484 .000 1.484 4 0 4 84 84 ALA 1.288 .872 1.216 4 1 5 85 85 VAL 1.411 1.923 1.650 4 3 7 86 86 THR 1.243 1.281 1.259 4 3 7 87 87 THR 1.167 1.242 1.200 4 3 7 88 88 MET .962 1.672 1.364 4 4 8 89 89 HIS .907 1.476 1.279 4 6 10 90 90 VAL .785 .631 .723 4 3 7 91 91 ILE .671 .807 .742 4 4 8 92 92 ILE 1.238 1.362 1.302 4 4 8 93 93 GLN 1.410 1.580 1.507 4 5 9 94 94 ALA 1.370 2.092 1.542 4 1 5 95 95 PRO 1.611 2.769 2.184 4 3 7 96 96 VAL 1.473 1.208 1.366 4 3 7 97 97 THR 2.295 2.815 2.531 4 3 7 98 98 GLU 3.107 5.305 4.464 4 5 9 99 99 LYS 4.164 3.805 3.968 4 5 9 100 100 GLU 4.230 6.140 5.375 4 5 9 101 101 LYS 3.581 3.917 3.794 3 5 8 ENDMDL Model RMS deviations: 1.8726 2.6510 2.2807 403 374 777 MODEL 18 1 1 GLU 3.174 3.737 3.498 4 5 9 2 2 ALA 2.539 3.276 2.702 4 1 5 3 3 GLU 2.199 5.084 4.063 4 5 9 4 4 VAL 1.937 2.262 2.082 4 3 7 5 5 HIS .987 4.067 3.211 4 6 10 6 6 ASN 1.939 4.967 3.771 4 4 8 7 7 GLN 1.591 2.182 1.941 4 5 9 8 8 LEU .852 1.516 1.229 4 4 8 9 9 GLU .719 1.249 1.047 4 5 9 10 10 ILE .480 .471 .475 4 4 8 11 11 LYS .411 .869 .703 4 5 9 12 12 PHE .433 .683 .604 4 7 11 13 13 ARG .532 .921 .802 4 7 11 14 14 LEU .771 1.028 .909 4 4 8 15 15 THR 1.028 1.164 1.088 4 3 7 16 16 ASP .948 1.288 1.131 4 4 8 17 17 GLY 1.168 .000 1.168 4 0 4 18 18 SER .581 1.380 .927 4 2 6 19 19 ASP .371 1.102 .822 4 4 8 20 20 ILE .195 .475 .363 4 4 8 21 21 GLY .350 .000 .350 4 0 4 22 22 PRO .522 .658 .584 4 3 7 23 23 LYS .515 1.329 1.048 4 5 9 24 24 ALA .736 .766 .742 4 1 5 25 25 PHE .790 1.077 .983 4 7 11 26 26 PRO .823 1.020 .913 4 3 7 27 27 ASP .892 1.219 1.068 4 4 8 28 28 ALA .487 .517 .493 4 1 5 29 29 THR .390 .892 .654 4 3 7 30 30 THR .389 .582 .481 4 3 7 31 31 VAL .577 .740 .652 4 3 7 32 32 SER .707 1.369 .978 4 2 6 33 33 ALA .529 .610 .546 4 1 5 34 34 LEU .341 .302 .322 4 4 8 35 35 LYS .461 1.020 .820 4 5 9 36 36 GLU .675 1.245 1.031 4 5 9 37 37 THR .607 .550 .584 4 3 7 38 38 VAL .541 .958 .749 4 3 7 39 39 ILE 1.038 1.281 1.165 4 4 8 40 40 SER 1.325 1.365 1.338 4 2 6 41 41 GLU .954 1.761 1.458 4 5 9 42 42 TRP .850 .602 .682 4 10 14 43 43 PRO .765 .317 .615 4 3 7 44 44 ARG 1.539 3.660 3.064 4 7 11 45 45 GLU 1.427 1.707 1.589 4 5 9 46 46 LYS 1.328 2.109 1.804 4 5 9 47 47 GLU 2.135 3.157 2.750 4 5 9 48 48 ASN 1.746 3.305 2.643 4 4 8 49 49 GLY 1.215 .000 1.215 4 0 4 50 50 PRO .978 .383 .780 4 3 7 51 51 LYS 1.174 2.672 2.140 4 5 9 52 52 THR 1.049 1.488 1.256 4 3 7 53 53 VAL .896 1.719 1.313 4 3 7 54 54 LYS .584 1.818 1.410 4 5 9 55 55 GLU .465 2.183 1.656 4 5 9 56 56 VAL .352 .659 .507 4 3 7 57 57 LYS .507 1.631 1.262 4 5 9 58 58 LEU .629 .833 .738 4 4 8 59 59 ILE .530 .698 .620 4 4 8 60 60 SER .600 .901 .715 4 2 6 61 61 ALA .737 .969 .789 4 1 5 62 62 GLY .432 .000 .432 4 0 4 63 63 LYS .723 1.299 1.082 4 5 9 64 64 VAL 1.063 1.431 1.234 4 3 7 65 65 LEU .915 1.025 .972 4 4 8 66 66 GLU 1.249 3.538 2.765 4 5 9 67 67 ASN 1.025 1.905 1.530 4 4 8 68 68 SER 1.117 .923 1.056 4 2 6 69 69 LYS .886 1.466 1.242 4 5 9 70 70 THR .735 .890 .805 4 3 7 71 71 VAL .729 .815 .767 4 3 7 72 72 LYS .785 1.567 1.280 4 5 9 73 73 ASP .774 1.594 1.253 4 4 8 74 74 TYR 1.063 1.178 1.141 4 8 12 75 75 ARG 1.034 4.357 3.531 4 7 11 76 76 SER 1.340 2.987 2.043 4 2 6 77 77 PRO 1.402 .909 1.215 4 3 7 78 78 VAL 2.476 3.822 3.125 4 3 7 79 79 SER 3.489 5.199 4.138 4 2 6 80 80 ASN 2.606 1.821 2.248 4 4 8 81 81 LEU 2.586 3.963 3.346 4 4 8 82 82 ALA 2.924 5.024 3.448 4 1 5 83 83 GLY 1.809 .000 1.809 4 0 4 84 84 ALA 1.038 1.837 1.240 4 1 5 85 85 VAL .607 1.294 .963 4 3 7 86 86 THR .718 .912 .807 4 3 7 87 87 THR .854 .896 .873 4 3 7 88 88 MET .863 1.595 1.282 4 4 8 89 89 HIS .690 1.475 1.223 4 6 10 90 90 VAL .694 .719 .705 4 3 7 91 91 ILE .723 .849 .789 4 4 8 92 92 ILE .623 1.330 1.038 4 4 8 93 93 GLN .654 1.534 1.224 4 5 9 94 94 ALA 1.347 1.676 1.419 4 1 5 95 95 PRO 1.501 1.049 1.326 4 3 7 96 96 VAL 2.382 3.456 2.892 4 3 7 97 97 THR 1.769 1.608 1.702 4 3 7 98 98 GLU 2.738 5.679 4.610 4 5 9 99 99 LYS 2.654 4.218 3.608 4 5 9 100 100 GLU 4.024 5.039 4.615 4 5 9 101 101 LYS 4.359 6.474 5.772 3 5 8 ENDMDL Model RMS deviations: 1.3916 2.3804 1.9318 403 374 777 MODEL 19 1 1 GLU 4.951 7.684 6.610 4 5 9 2 2 ALA 3.487 3.589 3.507 4 1 5 3 3 GLU 2.215 4.472 3.645 4 5 9 4 4 VAL 2.574 5.649 4.179 4 3 7 5 5 HIS 1.535 3.472 2.859 4 6 10 6 6 ASN 1.350 3.124 2.406 4 4 8 7 7 GLN .370 1.758 1.333 4 5 9 8 8 LEU .214 1.134 .816 4 4 8 9 9 GLU .202 1.085 .820 4 5 9 10 10 ILE .285 .325 .306 4 4 8 11 11 LYS .227 1.258 .950 4 5 9 12 12 PHE .208 .612 .504 4 7 11 13 13 ARG .384 2.238 1.800 4 7 11 14 14 LEU .566 1.460 1.108 4 4 8 15 15 THR .638 1.031 .829 4 3 7 16 16 ASP .646 .855 .758 4 4 8 17 17 GLY .518 .000 .518 4 0 4 18 18 SER .690 .566 .651 4 2 6 19 19 ASP .683 2.098 1.560 4 4 8 20 20 ILE .569 .400 .492 4 4 8 21 21 GLY .618 .000 .618 4 0 4 22 22 PRO .647 .738 .687 4 3 7 23 23 LYS .633 2.471 1.890 4 5 9 24 24 ALA .539 .664 .566 4 1 5 25 25 PHE .493 1.035 .877 4 7 11 26 26 PRO .489 .546 .514 4 3 7 27 27 ASP .520 1.659 1.230 4 4 8 28 28 ALA .300 .121 .274 4 1 5 29 29 THR .390 .518 .449 4 3 7 30 30 THR .439 .518 .475 4 3 7 31 31 VAL .335 .405 .367 4 3 7 32 32 SER .375 .682 .499 4 2 6 33 33 ALA .469 .596 .497 4 1 5 34 34 LEU .349 .465 .411 4 4 8 35 35 LYS .323 .810 .641 4 5 9 36 36 GLU .309 .611 .500 4 5 9 37 37 THR .228 .325 .274 4 3 7 38 38 VAL .219 1.037 .699 4 3 7 39 39 ILE .195 .719 .527 4 4 8 40 40 SER .373 .837 .571 4 2 6 41 41 GLU .582 1.260 1.016 4 5 9 42 42 TRP .661 .829 .784 4 10 14 43 43 PRO .988 1.347 1.156 4 3 7 44 44 ARG 2.404 3.574 3.199 4 7 11 45 45 GLU 2.866 5.136 4.279 4 5 9 46 46 LYS 2.041 3.986 3.268 4 5 9 47 47 GLU 1.809 5.124 4.005 4 5 9 48 48 ASN 2.175 3.251 2.766 4 4 8 49 49 GLY 1.556 .000 1.556 4 0 4 50 50 PRO 1.238 1.268 1.251 4 3 7 51 51 LYS .971 3.526 2.707 4 5 9 52 52 THR .463 .594 .523 4 3 7 53 53 VAL .437 1.017 .743 4 3 7 54 54 LYS .988 1.101 1.052 4 5 9 55 55 GLU .944 1.787 1.473 4 5 9 56 56 VAL 1.044 1.317 1.169 4 3 7 57 57 LYS .704 1.251 1.044 4 5 9 58 58 LEU .400 1.091 .821 4 4 8 59 59 ILE .561 .679 .623 4 4 8 60 60 SER .689 .578 .654 4 2 6 61 61 ALA .967 .884 .951 4 1 5 62 62 GLY .968 .000 .968 4 0 4 63 63 LYS .805 1.465 1.216 4 5 9 64 64 VAL .877 1.317 1.088 4 3 7 65 65 LEU .547 1.158 .905 4 4 8 66 66 GLU .177 2.087 1.560 4 5 9 67 67 ASN .557 1.245 .965 4 4 8 68 68 SER .904 1.710 1.233 4 2 6 69 69 LYS .457 1.629 1.252 4 5 9 70 70 THR .603 .764 .676 4 3 7 71 71 VAL .713 .764 .735 4 3 7 72 72 LYS .690 1.483 1.197 4 5 9 73 73 ASP .893 2.001 1.549 4 4 8 74 74 TYR 1.180 1.311 1.269 4 8 12 75 75 ARG 1.671 2.738 2.405 4 7 11 76 76 SER 1.899 2.798 2.239 4 2 6 77 77 PRO 2.401 3.064 2.705 4 3 7 78 78 VAL 2.860 3.383 3.095 4 3 7 79 79 SER 1.824 2.253 1.977 4 2 6 80 80 ASN 1.976 4.822 3.685 4 4 8 81 81 LEU 2.519 5.044 3.987 4 4 8 82 82 ALA 2.037 1.102 1.887 4 1 5 83 83 GLY 1.461 .000 1.461 4 0 4 84 84 ALA .712 .907 .755 4 1 5 85 85 VAL .421 1.924 1.299 4 3 7 86 86 THR .248 .606 .439 4 3 7 87 87 THR .434 .376 .410 4 3 7 88 88 MET .291 1.155 .842 4 4 8 89 89 HIS .110 .793 .618 4 6 10 90 90 VAL .146 1.754 1.154 4 3 7 91 91 ILE .223 .584 .442 4 4 8 92 92 ILE .255 .707 .531 4 4 8 93 93 GLN .859 2.187 1.728 4 5 9 94 94 ALA 1.259 2.794 1.682 4 1 5 95 95 PRO 1.488 2.906 2.210 4 3 7 96 96 VAL 1.487 2.990 2.257 4 3 7 97 97 THR .876 2.292 1.640 4 3 7 98 98 GLU 1.414 4.235 3.294 4 5 9 99 99 LYS 3.217 6.587 5.358 4 5 9 100 100 GLU 4.855 8.962 7.423 4 5 9 101 101 LYS 4.122 2.182 3.057 3 5 8 ENDMDL Model RMS deviations: 1.4195 2.6942 2.1305 403 374 777 MODEL 20 1 1 GLU 4.516 4.342 4.420 4 5 9 2 2 ALA 3.115 4.174 3.353 4 1 5 3 3 GLU 1.595 3.845 3.057 4 5 9 4 4 VAL 1.622 3.088 2.364 4 3 7 5 5 HIS 1.071 4.375 3.456 4 6 10 6 6 ASN 1.745 4.149 3.183 4 4 8 7 7 GLN .504 1.095 .883 4 5 9 8 8 LEU .562 1.437 1.091 4 4 8 9 9 GLU .487 1.005 .816 4 5 9 10 10 ILE .180 .336 .270 4 4 8 11 11 LYS .134 .801 .604 4 5 9 12 12 PHE .176 1.289 1.033 4 7 11 13 13 ARG .293 1.650 1.328 4 7 11 14 14 LEU .370 1.202 .889 4 4 8 15 15 THR .381 .788 .591 4 3 7 16 16 ASP .838 1.880 1.456 4 4 8 17 17 GLY .732 .000 .732 4 0 4 18 18 SER .723 1.017 .832 4 2 6 19 19 ASP .541 .954 .775 4 4 8 20 20 ILE .336 .480 .414 4 4 8 21 21 GLY .250 .000 .250 4 0 4 22 22 PRO .256 .193 .231 4 3 7 23 23 LYS .496 3.052 2.299 4 5 9 24 24 ALA .382 .406 .387 4 1 5 25 25 PHE .461 1.058 .889 4 7 11 26 26 PRO .917 .856 .891 4 3 7 27 27 ASP 1.435 2.256 1.891 4 4 8 28 28 ALA 1.676 2.130 1.776 4 1 5 29 29 THR 1.176 1.331 1.245 4 3 7 30 30 THR .621 1.582 1.137 4 3 7 31 31 VAL .472 .445 .461 4 3 7 32 32 SER .510 .521 .514 4 2 6 33 33 ALA .531 .649 .556 4 1 5 34 34 LEU .502 .457 .480 4 4 8 35 35 LYS .541 1.370 1.083 4 5 9 36 36 GLU .534 .772 .677 4 5 9 37 37 THR .558 .518 .541 4 3 7 38 38 VAL .654 1.076 .860 4 3 7 39 39 ILE .561 .498 .531 4 4 8 40 40 SER .803 1.310 1.001 4 2 6 41 41 GLU 1.070 1.364 1.242 4 5 9 42 42 TRP .465 1.593 1.369 4 10 14 43 43 PRO .540 .879 .706 4 3 7 44 44 ARG .366 1.583 1.282 4 7 11 45 45 GLU .623 1.343 1.084 4 5 9 46 46 LYS .822 1.695 1.377 4 5 9 47 47 GLU 1.547 3.036 2.487 4 5 9 48 48 ASN 1.295 2.704 2.120 4 4 8 49 49 GLY .572 .000 .572 4 0 4 50 50 PRO .850 1.507 1.177 4 3 7 51 51 LYS .434 2.091 1.585 4 5 9 52 52 THR .104 .168 .136 4 3 7 53 53 VAL .282 .556 .422 4 3 7 54 54 LYS .637 1.016 .868 4 5 9 55 55 GLU .651 1.367 1.107 4 5 9 56 56 VAL .781 1.087 .925 4 3 7 57 57 LYS .491 1.682 1.296 4 5 9 58 58 LEU .484 .971 .767 4 4 8 59 59 ILE .462 .862 .692 4 4 8 60 60 SER .593 .912 .715 4 2 6 61 61 ALA 1.046 1.122 1.061 4 1 5 62 62 GLY 1.096 .000 1.096 4 0 4 63 63 LYS .949 1.787 1.475 4 5 9 64 64 VAL .873 1.304 1.079 4 3 7 65 65 LEU .572 1.012 .822 4 4 8 66 66 GLU .428 1.473 1.134 4 5 9 67 67 ASN .494 .979 .775 4 4 8 68 68 SER 1.063 1.774 1.342 4 2 6 69 69 LYS .876 1.794 1.459 4 5 9 70 70 THR 1.012 .962 .991 4 3 7 71 71 VAL 1.318 1.546 1.420 4 3 7 72 72 LYS 1.062 2.766 2.180 4 5 9 73 73 ASP 1.068 2.110 1.672 4 4 8 74 74 TYR 1.095 2.052 1.791 4 8 12 75 75 ARG 1.046 1.280 1.200 4 7 11 76 76 SER 1.014 1.140 1.058 4 2 6 77 77 PRO 1.287 1.577 1.418 4 3 7 78 78 VAL 2.218 3.402 2.787 4 3 7 79 79 SER 3.604 4.627 3.975 4 2 6 80 80 ASN 3.551 4.133 3.853 4 4 8 81 81 LEU 3.168 6.932 5.389 4 4 8 82 82 ALA 1.654 2.300 1.802 4 1 5 83 83 GLY 1.351 .000 1.351 4 0 4 84 84 ALA .994 .955 .986 4 1 5 85 85 VAL .809 1.178 .985 4 3 7 86 86 THR .330 .606 .468 4 3 7 87 87 THR .151 .327 .243 4 3 7 88 88 MET .209 1.260 .903 4 4 8 89 89 HIS .330 1.105 .881 4 6 10 90 90 VAL .569 .619 .591 4 3 7 91 91 ILE .742 .965 .861 4 4 8 92 92 ILE 1.064 1.200 1.134 4 4 8 93 93 GLN 1.011 2.447 1.945 4 5 9 94 94 ALA 1.285 2.721 1.674 4 1 5 95 95 PRO 1.381 2.958 2.200 4 3 7 96 96 VAL 2.265 1.730 2.053 4 3 7 97 97 THR 2.018 3.372 2.683 4 3 7 98 98 GLU 3.282 5.533 4.668 4 5 9 99 99 LYS 2.134 3.987 3.295 4 5 9 100 100 GLU 2.196 5.456 4.322 4 5 9 101 101 LYS 2.386 2.195 2.269 3 5 8 ENDMDL Model RMS deviations: 1.2951 2.2495 1.8182 403 374 777 ALL MODELS 1 1 GLU 6.382 7.041 6.756 80 100 180 2 2 ALA 5.536 6.160 5.666 80 20 100 3 3 GLU 4.775 7.030 6.131 80 100 180 4 4 VAL 3.669 4.314 3.959 80 60 140 5 5 HIS 2.475 5.329 4.414 80 120 200 6 6 ASN 1.519 3.542 2.725 80 80 160 7 7 GLN 1.235 1.721 1.525 80 100 180 8 8 LEU .919 1.803 1.431 80 80 160 9 9 GLU .836 1.452 1.217 80 100 180 10 10 ILE .756 .777 .767 80 80 160 11 11 LYS .796 1.371 1.152 80 100 180 12 12 PHE .834 1.174 1.063 80 140 220 13 13 ARG .924 2.024 1.708 80 140 220 14 14 LEU 1.061 1.533 1.319 80 80 160 15 15 THR 1.251 1.643 1.432 80 60 140 16 16 ASP 1.403 2.117 1.796 80 80 160 17 17 GLY 1.417 .000 1.417 80 0 80 18 18 SER 1.227 1.577 1.354 80 40 120 19 19 ASP 1.111 1.589 1.371 80 80 160 20 20 ILE .935 1.025 .981 80 80 160 21 21 GLY .971 .000 .971 80 0 80 22 22 PRO .893 .973 .928 80 60 140 23 23 LYS .826 1.833 1.473 80 100 180 24 24 ALA .876 .952 .891 80 20 100 25 25 PHE .854 1.163 1.061 80 140 220 26 26 PRO .864 .990 .920 80 60 140 27 27 ASP .923 1.838 1.454 80 80 160 28 28 ALA .938 1.101 .972 80 20 100 29 29 THR .763 1.185 .967 80 60 140 30 30 THR .675 1.053 .858 80 60 140 31 31 VAL .681 .736 .705 80 60 140 32 32 SER .752 1.210 .930 80 40 120 33 33 ALA .796 .867 .811 80 20 100 34 34 LEU .731 .682 .707 80 80 160 35 35 LYS .781 1.771 1.419 80 100 180 36 36 GLU .877 1.361 1.171 80 100 180 37 37 THR .915 .995 .950 80 60 140 38 38 VAL .952 1.230 1.080 80 60 140 39 39 ILE 1.013 1.189 1.105 80 80 160 40 40 SER 1.187 1.429 1.273 80 40 120 41 41 GLU 1.125 1.743 1.500 80 100 180 42 42 TRP 1.078 1.270 1.219 80 200 280 43 43 PRO 1.376 1.425 1.397 80 60 140 44 44 ARG 2.137 3.654 3.187 80 140 220 45 45 GLU 2.469 3.240 2.923 80 100 180 46 46 LYS 2.097 2.796 2.509 80 100 180 47 47 GLU 2.895 4.514 3.879 80 100 180 48 48 ASN 3.290 5.222 4.364 80 80 160 49 49 GLY 2.092 .000 2.092 80 0 80 50 50 PRO 1.648 1.736 1.686 80 60 140 51 51 LYS 2.006 4.104 3.339 80 100 180 52 52 THR 1.494 1.782 1.624 80 60 140 53 53 VAL 1.381 1.748 1.549 80 60 140 54 54 LYS 1.690 2.662 2.282 80 100 180 55 55 GLU 1.631 2.685 2.277 80 100 180 56 56 VAL 1.015 1.480 1.236 80 60 140 57 57 LYS .780 1.667 1.347 80 100 180 58 58 LEU .684 1.275 1.023 80 80 160 59 59 ILE .810 1.013 .918 80 80 160 60 60 SER 1.016 1.150 1.062 80 40 120 61 61 ALA 1.649 1.578 1.635 80 20 100 62 62 GLY 1.300 .000 1.300 80 0 80 63 63 LYS 1.040 2.213 1.789 80 100 180 64 64 VAL .951 1.426 1.178 80 60 140 65 65 LEU .836 1.199 1.034 80 80 160 66 66 GLU 1.031 2.513 1.995 80 100 180 67 67 ASN 1.045 1.789 1.465 80 80 160 68 68 SER 1.192 1.731 1.395 80 40 120 69 69 LYS .901 1.808 1.476 80 100 180 70 70 THR .823 1.111 .957 80 60 140 71 71 VAL .880 .969 .919 80 60 140 72 72 LYS 1.015 1.771 1.483 80 100 180 73 73 ASP 1.246 2.051 1.697 80 80 160 74 74 TYR 1.454 2.061 1.880 80 160 240 75 75 ARG 1.538 2.931 2.515 80 140 220 76 76 SER 2.114 2.946 2.423 80 40 120 77 77 PRO 2.914 2.569 2.771 80 60 140 78 78 VAL 4.101 5.280 4.643 80 60 140 79 79 SER 3.646 4.992 4.143 80 40 120 80 80 ASN 3.138 4.666 3.976 80 80 160 81 81 LEU 2.603 4.517 3.687 80 80 160 82 82 ALA 2.361 3.298 2.576 80 20 100 83 83 GLY 1.782 .000 1.782 80 0 80 84 84 ALA 1.238 1.650 1.330 80 20 100 85 85 VAL 1.056 1.567 1.300 80 60 140 86 86 THR .878 .928 .900 80 60 140 87 87 THR .932 1.047 .983 80 60 140 88 88 MET .848 1.851 1.440 80 80 160 89 89 HIS .826 1.784 1.478 80 120 200 90 90 VAL .895 1.088 .982 80 60 140 91 91 ILE .917 1.102 1.014 80 80 160 92 92 ILE 1.133 1.429 1.290 80 80 160 93 93 GLN 1.403 2.035 1.782 80 100 180 94 94 ALA 1.584 1.951 1.664 80 20 100 95 95 PRO 1.881 2.296 2.069 80 60 140 96 96 VAL 2.538 3.731 3.106 80 60 140 97 97 THR 2.716 3.606 3.129 80 60 140 98 98 GLU 3.733 5.845 5.017 80 100 180 99 99 LYS 4.110 5.974 5.228 80 100 180 100 100 GLU 4.952 6.423 5.815 80 100 180 101 101 LYS 6.198 7.549 7.073 60 100 160 ENDMDL Overall RMS deviation: 2.0261 2.9810 2.5311 8060 7480 15540