MODEL 1 1 1 GLY 36.291 .000 36.291 4 0 4 2 2 HIS 33.935 33.257 33.530 4 6 10 3 3 HIS 32.313 32.057 32.160 4 6 10 4 4 HIS 32.227 35.349 34.134 4 6 10 5 5 HIS 30.467 32.598 31.763 4 6 10 6 6 HIS 27.623 28.274 28.015 4 6 10 7 7 HIS 24.739 25.868 25.423 4 6 10 8 8 LEU 22.240 23.415 22.835 4 4 8 9 9 GLU 18.710 17.936 18.284 4 5 9 10 10 CYS 16.279 16.204 16.254 4 2 6 11 11 SER 14.974 16.688 15.566 4 2 6 12 12 SER 12.745 13.267 12.921 4 2 6 13 13 ASP 9.988 9.600 9.796 4 4 8 14 14 SER 7.636 9.773 8.409 4 2 6 15 15 LEU 3.841 6.522 5.352 4 4 8 16 16 GLN 1.124 5.683 4.302 4 5 9 17 17 LEU .682 1.232 .995 4 4 8 18 18 HIS .551 .685 .635 4 6 10 19 19 ASN .358 .494 .431 4 4 8 20 20 VAL .147 .197 .170 4 3 7 21 21 PHE .164 1.195 .958 4 7 11 22 22 VAL .312 .523 .416 4 3 7 23 23 TYR .572 1.154 .998 4 8 12 24 24 GLY 1.177 .000 1.177 4 0 4 25 25 SER .657 2.272 1.417 4 2 6 26 26 PHE .567 1.186 1.006 4 7 11 27 27 GLN .829 1.224 1.066 4 5 9 28 28 ASP .863 1.506 1.227 4 4 8 29 29 PRO .756 .984 .861 4 3 7 30 30 ASP .781 1.451 1.165 4 4 8 31 31 VAL .691 1.499 1.112 4 3 7 32 32 ILE .301 .460 .389 4 4 8 33 33 ASN .141 .528 .387 4 4 8 34 34 VAL .348 .560 .451 4 3 7 35 35 MET .379 .612 .509 4 4 8 36 36 LEU .214 .338 .283 4 4 8 37 37 ASP .310 .747 .572 4 4 8 38 38 ARG .520 1.636 1.343 4 7 11 39 39 THR .752 .885 .812 4 3 7 40 40 PRO .447 .291 .388 4 3 7 41 41 GLU .455 1.017 .817 4 5 9 42 42 ILE .420 .470 .445 4 4 8 43 43 VAL .350 .323 .339 4 3 7 44 44 SER .314 .484 .379 4 2 6 45 45 ALA .304 .177 .283 4 1 5 46 46 THR .374 .443 .405 4 3 7 47 47 LEU .383 .366 .375 4 4 8 48 48 PRO .416 .424 .420 4 3 7 49 49 GLY .295 .000 .295 4 0 4 50 50 PHE .287 .756 .628 4 7 11 51 51 GLN .261 1.442 1.089 4 5 9 52 52 ARG .364 2.553 2.048 4 7 11 53 53 PHE .571 1.011 .877 4 7 11 54 54 ARG .788 2.012 1.674 4 7 11 55 55 LEU 1.895 1.080 1.543 4 4 8 56 56 LYS 2.616 6.748 5.324 4 5 9 57 57 GLY 2.823 .000 2.823 4 0 4 58 58 ARG 1.126 1.467 1.353 4 7 11 59 59 LEU .650 .481 .571 4 4 8 60 60 TYR .464 1.475 1.234 4 8 12 61 61 PRO .514 .669 .586 4 3 7 62 62 CYS .519 .928 .683 4 2 6 63 63 ILE .489 .409 .451 4 4 8 64 64 VAL .346 .316 .334 4 3 7 65 65 PRO .408 .332 .377 4 3 7 66 66 SER .483 .277 .426 4 2 6 67 67 GLU .620 1.466 1.168 4 5 9 68 68 LYS .469 2.165 1.644 4 5 9 69 69 GLY .314 .000 .314 4 0 4 70 70 GLU .320 1.239 .948 4 5 9 71 71 VAL .340 .394 .364 4 3 7 72 72 HIS .401 .413 .408 4 6 10 73 73 GLY .372 .000 .372 4 0 4 74 74 LYS .275 .953 .734 4 5 9 75 75 VAL .243 .128 .202 4 3 7 76 76 LEU .326 .426 .379 4 4 8 77 77 MET .310 .493 .411 4 4 8 78 78 GLY .385 .000 .385 4 0 4 79 79 VAL .617 .865 .733 4 3 7 80 80 THR .799 1.206 .994 4 3 7 81 81 SER .702 .711 .705 4 2 6 82 82 ASP .669 1.008 .855 4 4 8 83 83 GLU .721 2.330 1.802 4 5 9 84 84 LEU .361 1.371 1.002 4 4 8 85 85 GLU .251 3.181 2.377 4 5 9 86 86 ASN .513 .791 .667 4 4 8 87 87 LEU .331 .399 .367 4 4 8 88 88 ASP .272 .903 .667 4 4 8 89 89 ALA .470 .527 .482 4 1 5 90 90 VAL .458 .744 .597 4 3 7 91 91 GLU .418 1.160 .909 4 5 9 92 92 GLY .631 .000 .631 4 0 4 93 93 ASN .695 .845 .774 4 4 8 94 94 GLU .525 2.108 1.609 4 5 9 95 95 TYR .270 .842 .705 4 8 12 96 96 GLU .140 1.847 1.380 4 5 9 97 97 ARG .170 .587 .479 4 7 11 98 98 VAL .206 .245 .224 4 3 7 99 99 THR .274 .675 .488 4 3 7 100 100 VAL .202 .271 .234 4 3 7 101 101 GLY .189 .000 .189 4 0 4 102 102 ILE .128 .108 .119 4 4 8 103 103 VAL .229 .225 .227 4 3 7 104 104 ARG .513 1.267 1.057 4 7 11 105 105 GLU .362 1.042 .813 4 5 9 106 106 ASP 1.042 1.320 1.189 4 4 8 107 107 ASN 1.182 1.394 1.292 4 4 8 108 108 SER 1.098 1.408 1.210 4 2 6 109 109 GLU .485 1.580 1.222 4 5 9 110 110 LYS .254 2.176 1.631 4 5 9 111 111 MET .279 .388 .338 4 4 8 112 112 ALA .326 .433 .350 4 1 5 113 113 VAL .112 .328 .231 4 3 7 114 114 LYS .244 .532 .428 4 5 9 115 115 THR .269 .236 .255 4 3 7 116 116 TYR .332 .697 .601 4 8 12 117 117 MET .499 .761 .644 4 4 8 118 118 TRP .500 .805 .731 4 10 14 119 119 ILE .345 .552 .460 4 4 8 120 120 ASN 1.071 .771 .934 4 4 8 121 121 LYS 1.100 1.245 1.183 4 5 9 122 122 ALA .802 1.014 .848 4 1 5 123 123 ASP .518 1.162 .900 4 4 8 124 124 PRO .662 .759 .705 4 3 7 125 125 ASP .805 1.112 .971 4 4 8 126 126 MET .924 .609 .783 4 4 8 127 127 PHE .574 1.535 1.273 4 7 11 128 128 GLY .627 .000 .627 4 0 4 129 129 GLU 1.333 1.470 1.411 4 5 9 130 130 TRP 1.900 3.666 3.260 4 10 14 131 131 ASN 2.064 3.002 2.576 4 4 8 132 132 PHE 2.807 3.974 3.593 4 7 11 133 133 GLU 2.946 4.702 4.018 4 5 9 134 134 GLU 2.177 3.711 3.124 4 5 9 135 135 TRP 1.663 2.475 2.273 4 10 14 136 136 LYS 2.599 3.670 3.238 4 5 9 137 137 ARG 3.023 4.360 3.927 4 7 11 138 138 LEU 2.919 3.508 3.227 4 4 8 139 139 HIS 3.038 3.455 3.294 4 6 10 140 140 LYS 4.059 4.918 4.557 4 5 9 141 141 LYS 5.221 6.016 5.677 4 5 9 142 142 LYS 6.008 6.987 6.570 4 5 9 143 143 PHE 6.619 5.649 6.020 4 7 11 144 144 ILE 7.352 6.674 7.021 4 4 8 145 145 GLU 8.876 8.004 8.403 4 5 9 146 146 THR 10.177 10.088 10.139 4 3 7 147 147 PHE 10.191 9.300 9.633 4 7 11 148 148 LYS 11.081 9.208 10.083 4 5 9 149 149 LYS 12.858 13.663 13.311 4 5 9 150 150 ILE 13.126 11.980 12.566 4 4 8 151 151 MET 14.155 12.331 13.274 4 4 8 152 152 GLU 16.134 17.103 16.679 4 5 9 153 153 CYS 15.944 15.545 15.812 4 2 6 154 154 LYS 15.502 13.206 14.272 4 5 9 155 155 LYS 16.979 17.564 17.306 4 5 9 156 156 LYS 15.927 16.538 16.269 4 5 9 157 157 PRO 16.229 17.694 16.872 4 3 7 158 158 GLN 14.816 14.025 14.382 4 5 9 159 159 GLY 15.354 .000 15.354 4 0 4 160 160 GLN 17.298 20.860 19.358 4 5 9 161 161 GLY 19.152 .000 19.152 4 0 4 162 162 ASN 19.629 21.740 20.711 4 4 8 163 163 ASP 20.202 21.315 20.766 4 4 8 164 164 ASP 19.326 21.486 20.435 4 4 8 165 165 ILE 20.029 17.101 18.623 4 4 8 166 166 SER 20.860 22.492 21.417 4 2 6 167 167 HIS 21.543 23.997 23.047 4 6 10 168 168 VAL 19.964 18.014 19.152 4 3 7 169 169 LEU 19.057 21.279 20.198 4 4 8 170 170 ARG 17.940 13.626 15.336 4 7 11 171 171 GLU 17.741 19.731 18.872 4 5 9 172 172 ASP 19.056 17.506 18.297 4 4 8 173 173 GLN 20.606 22.426 21.761 3 5 8 ENDMDL Model RMS deviations: 9.9190 10.4620 10.1997 691 720 1411 MODEL 2 1 1 GLY 41.891 .000 41.891 4 0 4 2 2 HIS 39.617 42.431 41.328 4 6 10 3 3 HIS 36.558 35.624 36.001 4 6 10 4 4 HIS 33.447 34.407 34.026 4 6 10 5 5 HIS 30.561 34.739 33.131 4 6 10 6 6 HIS 26.518 23.450 24.723 4 6 10 7 7 HIS 26.081 27.412 26.888 4 6 10 8 8 LEU 22.649 24.750 23.723 4 4 8 9 9 GLU 20.268 21.417 20.914 4 5 9 10 10 CYS 17.665 17.861 17.731 4 2 6 11 11 SER 15.437 14.826 15.236 4 2 6 12 12 SER 12.886 12.837 12.869 4 2 6 13 13 ASP 10.597 13.377 12.067 4 4 8 14 14 SER 6.783 7.787 7.133 4 2 6 15 15 LEU 3.274 6.195 4.955 4 4 8 16 16 GLN .973 6.234 4.692 4 5 9 17 17 LEU .420 1.121 .846 4 4 8 18 18 HIS .119 .301 .245 4 6 10 19 19 ASN .087 1.530 1.084 4 4 8 20 20 VAL .176 .262 .217 4 3 7 21 21 PHE .164 1.180 .947 4 7 11 22 22 VAL .403 .691 .546 4 3 7 23 23 TYR .626 .786 .736 4 8 12 24 24 GLY .713 .000 .713 4 0 4 25 25 SER .694 .828 .742 4 2 6 26 26 PHE .720 1.382 1.185 4 7 11 27 27 GLN .828 2.508 1.949 4 5 9 28 28 ASP .640 1.215 .971 4 4 8 29 29 PRO .643 .684 .661 4 3 7 30 30 ASP .502 .861 .705 4 4 8 31 31 VAL .562 1.500 1.070 4 3 7 32 32 ILE .564 .737 .656 4 4 8 33 33 ASN .808 1.476 1.189 4 4 8 34 34 VAL .678 .870 .767 4 3 7 35 35 MET .554 .390 .479 4 4 8 36 36 LEU .947 .966 .956 4 4 8 37 37 ASP .965 1.576 1.307 4 4 8 38 38 ARG .811 2.177 1.804 4 7 11 39 39 THR .449 .441 .446 4 3 7 40 40 PRO .440 .493 .464 4 3 7 41 41 GLU .398 1.188 .924 4 5 9 42 42 ILE .257 .261 .259 4 4 8 43 43 VAL .241 .104 .195 4 3 7 44 44 SER .279 .612 .421 4 2 6 45 45 ALA .220 .145 .207 4 1 5 46 46 THR .091 .155 .123 4 3 7 47 47 LEU .132 .077 .108 4 4 8 48 48 PRO .225 .266 .244 4 3 7 49 49 GLY .198 .000 .198 4 0 4 50 50 PHE .090 1.083 .866 4 7 11 51 51 GLN .271 1.372 1.038 4 5 9 52 52 ARG .336 2.942 2.356 4 7 11 53 53 PHE .663 1.140 .993 4 7 11 54 54 ARG .822 1.940 1.625 4 7 11 55 55 LEU 1.361 2.647 2.105 4 4 8 56 56 LYS .962 5.138 3.883 4 5 9 57 57 GLY 1.306 .000 1.306 4 0 4 58 58 ARG 1.523 1.871 1.753 4 7 11 59 59 LEU .947 .866 .907 4 4 8 60 60 TYR .311 1.166 .969 4 8 12 61 61 PRO .789 1.347 1.064 4 3 7 62 62 CYS .360 .221 .320 4 2 6 63 63 ILE .331 .316 .324 4 4 8 64 64 VAL .163 .226 .192 4 3 7 65 65 PRO .100 .165 .132 4 3 7 66 66 SER .251 .158 .225 4 2 6 67 67 GLU .255 1.163 .883 4 5 9 68 68 LYS .728 1.512 1.227 4 5 9 69 69 GLY .303 .000 .303 4 0 4 70 70 GLU .267 1.395 1.055 4 5 9 71 71 VAL .267 .176 .233 4 3 7 72 72 HIS .139 .173 .160 4 6 10 73 73 GLY .117 .000 .117 4 0 4 74 74 LYS .139 1.134 .850 4 5 9 75 75 VAL .197 .157 .181 4 3 7 76 76 LEU .227 .274 .251 4 4 8 77 77 MET .320 .608 .486 4 4 8 78 78 GLY .282 .000 .282 4 0 4 79 79 VAL .301 .516 .407 4 3 7 80 80 THR .354 1.109 .774 4 3 7 81 81 SER .437 .792 .580 4 2 6 82 82 ASP .450 1.401 1.040 4 4 8 83 83 GLU .348 2.079 1.567 4 5 9 84 84 LEU .400 .701 .571 4 4 8 85 85 GLU .447 .967 .780 4 5 9 86 86 ASN .423 .808 .645 4 4 8 87 87 LEU .373 .210 .303 4 4 8 88 88 ASP .410 .952 .733 4 4 8 89 89 ALA .530 .576 .539 4 1 5 90 90 VAL .438 .700 .565 4 3 7 91 91 GLU .398 .710 .592 4 5 9 92 92 GLY .449 .000 .449 4 0 4 93 93 ASN .478 1.253 .948 4 4 8 94 94 GLU .489 1.657 1.277 4 5 9 95 95 TYR .239 .658 .555 4 8 12 96 96 GLU .339 2.693 2.020 4 5 9 97 97 ARG .358 .409 .391 4 7 11 98 98 VAL .319 .466 .389 4 3 7 99 99 THR .336 .583 .459 4 3 7 100 100 VAL .262 .250 .257 4 3 7 101 101 GLY .200 .000 .200 4 0 4 102 102 ILE .117 .133 .125 4 4 8 103 103 VAL .180 .290 .234 4 3 7 104 104 ARG .364 .714 .611 4 7 11 105 105 GLU .328 1.147 .883 4 5 9 106 106 ASP .949 1.058 1.005 4 4 8 107 107 ASN 1.161 1.782 1.504 4 4 8 108 108 SER .697 1.753 1.161 4 2 6 109 109 GLU .468 1.611 1.241 4 5 9 110 110 LYS .474 1.059 .850 4 5 9 111 111 MET .211 .481 .371 4 4 8 112 112 ALA .228 .198 .222 4 1 5 113 113 VAL .190 .193 .191 4 3 7 114 114 LYS .235 1.149 .871 4 5 9 115 115 THR .261 .337 .296 4 3 7 116 116 TYR .355 .752 .647 4 8 12 117 117 MET .414 .568 .497 4 4 8 118 118 TRP .426 .394 .403 4 10 14 119 119 ILE .599 2.084 1.533 4 4 8 120 120 ASN .642 .704 .674 4 4 8 121 121 LYS .829 .944 .895 4 5 9 122 122 ALA .768 .442 .715 4 1 5 123 123 ASP .534 1.316 1.004 4 4 8 124 124 PRO .500 1.081 .802 4 3 7 125 125 ASP .991 1.364 1.192 4 4 8 126 126 MET 1.231 1.125 1.179 4 4 8 127 127 PHE .535 2.230 1.808 4 7 11 128 128 GLY 1.034 .000 1.034 4 0 4 129 129 GLU 2.136 5.036 4.015 4 5 9 130 130 TRP 2.560 2.962 2.853 4 10 14 131 131 ASN 3.447 1.865 2.772 4 4 8 132 132 PHE 4.134 4.253 4.210 4 7 11 133 133 GLU 5.772 7.590 6.842 4 5 9 134 134 GLU 7.225 7.228 7.226 4 5 9 135 135 TRP 7.992 10.198 9.619 4 10 14 136 136 LYS 8.461 7.364 7.870 4 5 9 137 137 ARG 10.895 10.455 10.617 4 7 11 138 138 LEU 12.409 12.046 12.229 4 4 8 139 139 HIS 12.113 9.802 10.786 4 6 10 140 140 LYS 15.234 17.376 16.459 4 5 9 141 141 LYS 18.174 20.734 19.638 4 5 9 142 142 LYS 17.791 15.392 16.502 4 5 9 143 143 PHE 18.709 15.936 16.997 4 7 11 144 144 ILE 22.358 21.822 22.092 4 4 8 145 145 GLU 24.426 23.717 24.035 4 5 9 146 146 THR 24.757 22.040 23.631 4 3 7 147 147 PHE 26.746 23.634 24.811 4 7 11 148 148 LYS 29.747 29.694 29.718 4 5 9 149 149 LYS 31.450 30.210 30.767 4 5 9 150 150 ILE 31.874 28.305 30.142 4 4 8 151 151 MET 34.665 31.848 33.286 4 4 8 152 152 GLU 37.305 36.592 36.911 4 5 9 153 153 CYS 37.697 35.459 36.966 4 2 6 154 154 LYS 39.525 35.237 37.204 4 5 9 155 155 LYS 42.339 43.045 42.733 4 5 9 156 156 LYS 42.914 43.468 43.223 4 5 9 157 157 PRO 44.921 46.182 45.465 4 3 7 158 158 GLN 42.514 43.698 43.176 4 5 9 159 159 GLY 42.486 .000 42.486 4 0 4 160 160 GLN 41.303 41.796 41.577 4 5 9 161 161 GLY 42.673 .000 42.673 4 0 4 162 162 ASN 45.147 46.614 45.886 4 4 8 163 163 ASP 45.509 43.533 44.532 4 4 8 164 164 ASP 47.181 46.624 46.904 4 4 8 165 165 ILE 50.220 51.457 50.842 4 4 8 166 166 SER 51.982 50.174 51.386 4 2 6 167 167 HIS 53.084 55.605 54.611 4 6 10 168 168 VAL 54.266 53.241 53.829 4 3 7 169 169 LEU 55.093 56.774 55.940 4 4 8 170 170 ARG 57.970 57.975 57.973 4 7 11 171 171 GLU 60.685 62.607 61.760 4 5 9 172 172 ASP 64.036 62.802 63.422 4 4 8 173 173 GLN 65.720 68.671 67.579 3 5 8 ENDMDL Model RMS deviations: 20.1693 20.6693 20.4260 691 720 1411 MODEL 3 1 1 GLY 33.189 .000 33.189 4 0 4 2 2 HIS 31.185 31.500 31.374 4 6 10 3 3 HIS 28.640 29.341 29.062 4 6 10 4 4 HIS 25.926 28.425 27.453 4 6 10 5 5 HIS 23.163 20.923 21.846 4 6 10 6 6 HIS 21.096 25.054 23.551 4 6 10 7 7 HIS 18.503 14.789 16.376 4 6 10 8 8 LEU 16.739 19.607 18.229 4 4 8 9 9 GLU 14.953 13.032 13.919 4 5 9 10 10 CYS 13.078 14.585 13.599 4 2 6 11 11 SER 11.756 12.153 11.890 4 2 6 12 12 SER 9.133 8.873 9.047 4 2 6 13 13 ASP 7.283 8.918 8.142 4 4 8 14 14 SER 4.120 4.063 4.101 4 2 6 15 15 LEU 2.211 3.279 2.796 4 4 8 16 16 GLN .565 2.244 1.714 4 5 9 17 17 LEU .330 1.022 .759 4 4 8 18 18 HIS .396 .307 .345 4 6 10 19 19 ASN .258 .461 .374 4 4 8 20 20 VAL .176 .366 .274 4 3 7 21 21 PHE .404 .712 .618 4 7 11 22 22 VAL .647 .725 .681 4 3 7 23 23 TYR .898 1.083 1.025 4 8 12 24 24 GLY 1.280 .000 1.280 4 0 4 25 25 SER 1.057 1.861 1.378 4 2 6 26 26 PHE .694 1.039 .928 4 7 11 27 27 GLN .861 1.100 1.001 4 5 9 28 28 ASP .468 .934 .739 4 4 8 29 29 PRO .338 .409 .370 4 3 7 30 30 ASP .253 .919 .674 4 4 8 31 31 VAL .273 1.015 .695 4 3 7 32 32 ILE .242 .532 .413 4 4 8 33 33 ASN .240 .832 .612 4 4 8 34 34 VAL .417 .539 .473 4 3 7 35 35 MET .557 .526 .542 4 4 8 36 36 LEU .564 .557 .560 4 4 8 37 37 ASP .443 .720 .598 4 4 8 38 38 ARG .236 3.634 2.903 4 7 11 39 39 THR .456 .584 .515 4 3 7 40 40 PRO .382 .482 .428 4 3 7 41 41 GLU .369 .933 .738 4 5 9 42 42 ILE .559 .649 .606 4 4 8 43 43 VAL .725 .800 .758 4 3 7 44 44 SER .967 1.521 1.181 4 2 6 45 45 ALA .586 .467 .565 4 1 5 46 46 THR .320 .418 .365 4 3 7 47 47 LEU .345 .385 .366 4 4 8 48 48 PRO .414 .588 .496 4 3 7 49 49 GLY .377 .000 .377 4 0 4 50 50 PHE .299 .925 .759 4 7 11 51 51 GLN .471 1.694 1.301 4 5 9 52 52 ARG .495 .935 .803 4 7 11 53 53 PHE .835 1.340 1.182 4 7 11 54 54 ARG .673 3.081 2.491 4 7 11 55 55 LEU 1.491 1.757 1.629 4 4 8 56 56 LYS 3.855 3.752 3.798 4 5 9 57 57 GLY 3.534 .000 3.534 4 0 4 58 58 ARG 2.188 2.594 2.454 4 7 11 59 59 LEU 1.540 .960 1.283 4 4 8 60 60 TYR 1.174 2.111 1.852 4 8 12 61 61 PRO 1.291 1.741 1.501 4 3 7 62 62 CYS .924 1.219 1.032 4 2 6 63 63 ILE .555 .603 .579 4 4 8 64 64 VAL .578 .591 .583 4 3 7 65 65 PRO .611 .741 .670 4 3 7 66 66 SER .531 .646 .572 4 2 6 67 67 GLU 1.123 1.602 1.410 4 5 9 68 68 LYS 1.179 2.891 2.294 4 5 9 69 69 GLY .603 .000 .603 4 0 4 70 70 GLU .386 1.030 .809 4 5 9 71 71 VAL .462 .474 .467 4 3 7 72 72 HIS .524 .574 .554 4 6 10 73 73 GLY .638 .000 .638 4 0 4 74 74 LYS .606 1.170 .961 4 5 9 75 75 VAL .305 .105 .241 4 3 7 76 76 LEU .206 .424 .334 4 4 8 77 77 MET .270 .582 .454 4 4 8 78 78 GLY .366 .000 .366 4 0 4 79 79 VAL .427 .676 .548 4 3 7 80 80 THR .224 .719 .500 4 3 7 81 81 SER .302 1.298 .789 4 2 6 82 82 ASP .421 2.103 1.516 4 4 8 83 83 GLU .383 .924 .734 4 5 9 84 84 LEU .560 1.302 1.002 4 4 8 85 85 GLU .621 .767 .706 4 5 9 86 86 ASN .543 .814 .692 4 4 8 87 87 LEU .463 .409 .437 4 4 8 88 88 ASP .360 1.019 .764 4 4 8 89 89 ALA .301 .372 .317 4 1 5 90 90 VAL .235 1.300 .870 4 3 7 91 91 GLU .163 .480 .374 4 5 9 92 92 GLY .362 .000 .362 4 0 4 93 93 ASN .695 1.004 .864 4 4 8 94 94 GLU .841 2.275 1.786 4 5 9 95 95 TYR .560 .960 .848 4 8 12 96 96 GLU .317 1.141 .876 4 5 9 97 97 ARG .500 1.147 .964 4 7 11 98 98 VAL .377 .492 .430 4 3 7 99 99 THR .455 .774 .612 4 3 7 100 100 VAL .314 .315 .315 4 3 7 101 101 GLY .174 .000 .174 4 0 4 102 102 ILE .164 .219 .193 4 4 8 103 103 VAL .309 .540 .424 4 3 7 104 104 ARG .814 .700 .743 4 7 11 105 105 GLU 1.156 1.162 1.159 4 5 9 106 106 ASP 1.561 1.519 1.540 4 4 8 107 107 ASN 1.628 2.619 2.180 4 4 8 108 108 SER 1.565 1.941 1.699 4 2 6 109 109 GLU 1.519 1.818 1.692 4 5 9 110 110 LYS .893 1.786 1.458 4 5 9 111 111 MET .243 .871 .639 4 4 8 112 112 ALA .271 .375 .295 4 1 5 113 113 VAL .333 .276 .310 4 3 7 114 114 LYS .337 .748 .601 4 5 9 115 115 THR .207 .272 .237 4 3 7 116 116 TYR .181 .718 .595 4 8 12 117 117 MET .306 1.252 .911 4 4 8 118 118 TRP .334 .812 .709 4 10 14 119 119 ILE .623 1.152 .926 4 4 8 120 120 ASN 1.244 2.312 1.856 4 4 8 121 121 LYS .799 1.216 1.051 4 5 9 122 122 ALA 1.090 1.001 1.073 4 1 5 123 123 ASP .585 1.032 .839 4 4 8 124 124 PRO 1.050 1.280 1.154 4 3 7 125 125 ASP .512 1.739 1.282 4 4 8 126 126 MET .510 .704 .615 4 4 8 127 127 PHE 1.168 3.924 3.208 4 7 11 128 128 GLY 1.196 .000 1.196 4 0 4 129 129 GLU 2.034 5.806 4.535 4 5 9 130 130 TRP 2.171 1.675 1.831 4 10 14 131 131 ASN 2.022 3.615 2.929 4 4 8 132 132 PHE 2.617 4.868 4.192 4 7 11 133 133 GLU 3.951 6.201 5.319 4 5 9 134 134 GLU 4.517 4.296 4.395 4 5 9 135 135 TRP 5.219 7.598 7.001 4 10 14 136 136 LYS 5.821 4.190 4.981 4 5 9 137 137 ARG 7.900 10.191 9.423 4 7 11 138 138 LEU 9.371 9.068 9.221 4 4 8 139 139 HIS 9.197 7.606 8.279 4 6 10 140 140 LYS 11.439 12.836 12.235 4 5 9 141 141 LYS 14.616 17.387 16.214 4 5 9 142 142 LYS 14.805 14.394 14.578 4 5 9 143 143 PHE 15.009 10.843 12.519 4 7 11 144 144 ILE 17.995 17.106 17.556 4 4 8 145 145 GLU 20.448 20.177 20.298 4 5 9 146 146 THR 20.326 18.391 19.520 4 3 7 147 147 PHE 20.980 17.256 18.696 4 7 11 148 148 LYS 24.085 25.680 24.984 4 5 9 149 149 LYS 25.901 26.631 26.309 4 5 9 150 150 ILE 25.136 22.116 23.674 4 4 8 151 151 MET 26.181 23.444 24.850 4 4 8 152 152 GLU 29.211 28.054 28.574 4 5 9 153 153 CYS 30.768 30.316 30.618 4 2 6 154 154 LYS 30.843 26.567 28.546 4 5 9 155 155 LYS 32.258 32.443 32.361 4 5 9 156 156 LYS 34.515 37.535 36.224 4 5 9 157 157 PRO 36.046 35.887 35.978 4 3 7 158 158 GLN 37.407 40.174 38.969 4 5 9 159 159 GLY 36.443 .000 36.443 4 0 4 160 160 GLN 36.490 33.864 35.055 4 5 9 161 161 GLY 36.669 .000 36.669 4 0 4 162 162 ASN 35.653 33.242 34.469 4 4 8 163 163 ASP 35.392 34.963 35.178 4 4 8 164 164 ASP 37.230 35.746 36.496 4 4 8 165 165 ILE 38.959 40.435 39.704 4 4 8 166 166 SER 42.287 40.626 41.740 4 2 6 167 167 HIS 44.548 44.845 44.727 4 6 10 168 168 VAL 47.999 48.870 48.374 4 3 7 169 169 LEU 48.174 48.191 48.182 4 4 8 170 170 ARG 50.861 51.809 51.467 4 7 11 171 171 GLU 51.857 50.512 51.114 4 5 9 172 172 ASP 54.338 54.363 54.350 4 4 8 173 173 GLN 56.292 58.801 57.873 3 5 8 ENDMDL Model RMS deviations: 16.5589 16.8842 16.7257 691 720 1411 MODEL 4 1 1 GLY 36.877 .000 36.877 4 0 4 2 2 HIS 34.260 37.234 36.074 4 6 10 3 3 HIS 30.726 29.929 30.250 4 6 10 4 4 HIS 28.180 29.292 28.852 4 6 10 5 5 HIS 24.676 24.153 24.364 4 6 10 6 6 HIS 22.537 23.830 23.322 4 6 10 7 7 HIS 20.123 20.005 20.052 4 6 10 8 8 LEU 16.924 18.059 17.501 4 4 8 9 9 GLU 15.088 14.166 14.583 4 5 9 10 10 CYS 11.366 11.988 11.577 4 2 6 11 11 SER 10.413 10.213 10.347 4 2 6 12 12 SER 11.713 13.053 12.176 4 2 6 13 13 ASP 9.108 9.447 9.279 4 4 8 14 14 SER 6.799 8.233 7.309 4 2 6 15 15 LEU 4.458 6.007 5.289 4 4 8 16 16 GLN 1.340 2.919 2.352 4 5 9 17 17 LEU .424 .975 .752 4 4 8 18 18 HIS .134 .101 .115 4 6 10 19 19 ASN .299 .574 .458 4 4 8 20 20 VAL .405 .373 .392 4 3 7 21 21 PHE .481 1.244 1.034 4 7 11 22 22 VAL .402 .893 .659 4 3 7 23 23 TYR .795 1.005 .940 4 8 12 24 24 GLY .383 .000 .383 4 0 4 25 25 SER .435 .731 .552 4 2 6 26 26 PHE .459 .881 .755 4 7 11 27 27 GLN .963 1.491 1.284 4 5 9 28 28 ASP .512 .956 .767 4 4 8 29 29 PRO .521 .478 .503 4 3 7 30 30 ASP .441 .876 .694 4 4 8 31 31 VAL .564 1.152 .867 4 3 7 32 32 ILE .736 .719 .728 4 4 8 33 33 ASN .854 .879 .867 4 4 8 34 34 VAL .405 .739 .573 4 3 7 35 35 MET .231 .380 .314 4 4 8 36 36 LEU .694 .804 .751 4 4 8 37 37 ASP .871 1.631 1.308 4 4 8 38 38 ARG .534 3.565 2.862 4 7 11 39 39 THR .226 .268 .245 4 3 7 40 40 PRO .207 .206 .207 4 3 7 41 41 GLU .415 .955 .764 4 5 9 42 42 ILE .617 .718 .669 4 4 8 43 43 VAL .544 .498 .525 4 3 7 44 44 SER .537 .760 .620 4 2 6 45 45 ALA .412 .372 .404 4 1 5 46 46 THR .328 .472 .396 4 3 7 47 47 LEU .388 .318 .355 4 4 8 48 48 PRO .408 .530 .464 4 3 7 49 49 GLY .330 .000 .330 4 0 4 50 50 PHE .344 1.116 .914 4 7 11 51 51 GLN .376 1.467 1.122 4 5 9 52 52 ARG .461 2.511 2.022 4 7 11 53 53 PHE .891 1.342 1.197 4 7 11 54 54 ARG 1.499 5.223 4.263 4 7 11 55 55 LEU 1.579 4.069 3.086 4 4 8 56 56 LYS 3.077 5.944 4.882 4 5 9 57 57 GLY 3.837 .000 3.837 4 0 4 58 58 ARG 2.195 1.463 1.765 4 7 11 59 59 LEU 1.010 .915 .964 4 4 8 60 60 TYR .733 1.814 1.541 4 8 12 61 61 PRO .920 1.394 1.148 4 3 7 62 62 CYS .805 .369 .691 4 2 6 63 63 ILE .365 .503 .440 4 4 8 64 64 VAL .325 .306 .317 4 3 7 65 65 PRO .349 .292 .326 4 3 7 66 66 SER .264 .253 .261 4 2 6 67 67 GLU .638 1.553 1.233 4 5 9 68 68 LYS 1.214 3.068 2.426 4 5 9 69 69 GLY .545 .000 .545 4 0 4 70 70 GLU .422 1.333 1.032 4 5 9 71 71 VAL .425 .471 .446 4 3 7 72 72 HIS .469 .385 .421 4 6 10 73 73 GLY .530 .000 .530 4 0 4 74 74 LYS .436 .712 .605 4 5 9 75 75 VAL .402 .144 .318 4 3 7 76 76 LEU .466 1.872 1.364 4 4 8 77 77 MET .312 1.038 .766 4 4 8 78 78 GLY .426 .000 .426 4 0 4 79 79 VAL .358 1.326 .909 4 3 7 80 80 THR .309 .640 .480 4 3 7 81 81 SER .232 1.671 .983 4 2 6 82 82 ASP .123 1.185 .843 4 4 8 83 83 GLU .102 1.118 .836 4 5 9 84 84 LEU .080 .575 .410 4 4 8 85 85 GLU .173 1.309 .983 4 5 9 86 86 ASN .151 .714 .516 4 4 8 87 87 LEU .234 .171 .205 4 4 8 88 88 ASP .278 .855 .636 4 4 8 89 89 ALA .379 .359 .376 4 1 5 90 90 VAL .429 .808 .621 4 3 7 91 91 GLU .333 1.035 .803 4 5 9 92 92 GLY .372 .000 .372 4 0 4 93 93 ASN .569 1.866 1.379 4 4 8 94 94 GLU .467 .924 .756 4 5 9 95 95 TYR .423 .708 .628 4 8 12 96 96 GLU .480 1.673 1.288 4 5 9 97 97 ARG .466 .874 .752 4 7 11 98 98 VAL .481 .459 .472 4 3 7 99 99 THR .510 1.023 .773 4 3 7 100 100 VAL .261 .212 .241 4 3 7 101 101 GLY .130 .000 .130 4 0 4 102 102 ILE .106 .126 .116 4 4 8 103 103 VAL .115 .158 .135 4 3 7 104 104 ARG .336 1.344 1.091 4 7 11 105 105 GLU .621 1.025 .869 4 5 9 106 106 ASP 1.040 1.122 1.081 4 4 8 107 107 ASN 1.081 1.032 1.057 4 4 8 108 108 SER .629 1.216 .870 4 2 6 109 109 GLU .276 2.561 1.917 4 5 9 110 110 LYS .165 .954 .719 4 5 9 111 111 MET .160 .511 .378 4 4 8 112 112 ALA .204 .224 .208 4 1 5 113 113 VAL .307 .288 .299 4 3 7 114 114 LYS .406 .720 .601 4 5 9 115 115 THR .397 .462 .426 4 3 7 116 116 TYR .367 .721 .626 4 8 12 117 117 MET .345 .334 .340 4 4 8 118 118 TRP .370 .405 .395 4 10 14 119 119 ILE .364 .744 .585 4 4 8 120 120 ASN .706 1.004 .868 4 4 8 121 121 LYS .512 1.260 .999 4 5 9 122 122 ALA .637 .850 .685 4 1 5 123 123 ASP .412 1.959 1.415 4 4 8 124 124 PRO .340 .390 .362 4 3 7 125 125 ASP .840 2.254 1.701 4 4 8 126 126 MET .781 .492 .653 4 4 8 127 127 PHE 2.295 4.152 3.589 4 7 11 128 128 GLY 1.881 .000 1.881 4 0 4 129 129 GLU 1.961 2.936 2.549 4 5 9 130 130 TRP 2.810 2.763 2.777 4 10 14 131 131 ASN 4.014 4.521 4.275 4 4 8 132 132 PHE 3.662 7.082 6.066 4 7 11 133 133 GLU 2.837 3.248 3.072 4 5 9 134 134 GLU 4.630 6.087 5.487 4 5 9 135 135 TRP 4.976 8.163 7.394 4 10 14 136 136 LYS 3.745 2.342 3.047 4 5 9 137 137 ARG 5.904 8.722 7.815 4 7 11 138 138 LEU 7.707 8.903 8.327 4 4 8 139 139 HIS 6.618 5.798 6.139 4 6 10 140 140 LYS 6.970 7.118 7.053 4 5 9 141 141 LYS 9.964 12.938 11.710 4 5 9 142 142 LYS 10.325 12.529 11.601 4 5 9 143 143 PHE 8.986 6.983 7.771 4 7 11 144 144 ILE 10.910 10.272 10.596 4 4 8 145 145 GLU 13.118 14.012 13.622 4 5 9 146 146 THR 12.193 11.073 11.726 4 3 7 147 147 PHE 11.917 9.787 10.611 4 7 11 148 148 LYS 14.781 17.095 16.108 4 5 9 149 149 LYS 15.678 16.057 15.890 4 5 9 150 150 ILE 14.236 11.401 12.896 4 4 8 151 151 MET 15.923 15.652 15.788 4 4 8 152 152 GLU 18.756 20.079 19.502 4 5 9 153 153 CYS 18.223 17.154 17.874 4 2 6 154 154 LYS 18.041 14.757 16.298 4 5 9 155 155 LYS 19.723 21.546 20.756 4 5 9 156 156 LYS 22.105 22.767 22.475 4 5 9 157 157 PRO 24.321 22.734 23.654 4 3 7 158 158 GLN 26.691 27.462 27.122 4 5 9 159 159 GLY 29.376 .000 29.376 4 0 4 160 160 GLN 30.846 33.576 32.391 4 5 9 161 161 GLY 30.459 .000 30.459 4 0 4 162 162 ASN 32.081 29.930 31.024 4 4 8 163 163 ASP 33.664 34.417 34.042 4 4 8 164 164 ASP 35.393 35.653 35.523 4 4 8 165 165 ILE 38.022 37.855 37.938 4 4 8 166 166 SER 40.263 40.078 40.201 4 2 6 167 167 HIS 42.666 44.182 43.582 4 6 10 168 168 VAL 45.087 45.613 45.313 4 3 7 169 169 LEU 46.390 44.030 45.225 4 4 8 170 170 ARG 49.212 50.741 50.190 4 7 11 171 171 GLU 52.014 50.955 51.429 4 5 9 172 172 ASP 55.263 56.918 56.097 4 4 8 173 173 GLN 57.058 57.666 57.439 3 5 8 ENDMDL Model RMS deviations: 14.8376 15.4921 15.1751 691 720 1411 MODEL 5 1 1 GLY 30.289 .000 30.289 4 0 4 2 2 HIS 27.423 26.046 26.606 4 6 10 3 3 HIS 24.779 23.846 24.224 4 6 10 4 4 HIS 22.338 21.519 21.850 4 6 10 5 5 HIS 19.819 18.893 19.269 4 6 10 6 6 HIS 17.808 16.206 16.865 4 6 10 7 7 HIS 15.496 14.728 15.040 4 6 10 8 8 LEU 13.870 15.795 14.864 4 4 8 9 9 GLU 11.174 12.081 11.687 4 5 9 10 10 CYS 9.393 9.938 9.578 4 2 6 11 11 SER 6.466 7.507 6.831 4 2 6 12 12 SER 3.788 4.791 4.150 4 2 6 13 13 ASP 3.827 5.613 4.804 4 4 8 14 14 SER 2.800 4.452 3.440 4 2 6 15 15 LEU 1.854 3.341 2.702 4 4 8 16 16 GLN .416 1.624 1.242 4 5 9 17 17 LEU .247 .829 .611 4 4 8 18 18 HIS .221 .274 .254 4 6 10 19 19 ASN .231 .930 .678 4 4 8 20 20 VAL .292 .403 .344 4 3 7 21 21 PHE .304 .697 .585 4 7 11 22 22 VAL .255 1.513 1.009 4 3 7 23 23 TYR .375 .930 .789 4 8 12 24 24 GLY .707 .000 .707 4 0 4 25 25 SER .417 1.391 .873 4 2 6 26 26 PHE .402 1.267 1.039 4 7 11 27 27 GLN .870 1.898 1.529 4 5 9 28 28 ASP .827 1.521 1.224 4 4 8 29 29 PRO .873 .851 .864 4 3 7 30 30 ASP 1.234 2.118 1.733 4 4 8 31 31 VAL 1.165 1.885 1.516 4 3 7 32 32 ILE .941 .679 .821 4 4 8 33 33 ASN 1.054 1.346 1.209 4 4 8 34 34 VAL 1.046 1.134 1.085 4 3 7 35 35 MET .864 .548 .723 4 4 8 36 36 LEU .853 1.258 1.075 4 4 8 37 37 ASP .917 .970 .944 4 4 8 38 38 ARG .643 3.296 2.658 4 7 11 39 39 THR .629 .742 .680 4 3 7 40 40 PRO .496 .357 .442 4 3 7 41 41 GLU .544 1.811 1.398 4 5 9 42 42 ILE .634 .460 .554 4 4 8 43 43 VAL .483 .630 .551 4 3 7 44 44 SER .364 .670 .488 4 2 6 45 45 ALA .325 .356 .332 4 1 5 46 46 THR .204 .273 .236 4 3 7 47 47 LEU .158 .216 .189 4 4 8 48 48 PRO .190 .366 .279 4 3 7 49 49 GLY .148 .000 .148 4 0 4 50 50 PHE .255 .867 .708 4 7 11 51 51 GLN .417 1.571 1.204 4 5 9 52 52 ARG .609 3.094 2.496 4 7 11 53 53 PHE .463 .997 .843 4 7 11 54 54 ARG .658 3.238 2.613 4 7 11 55 55 LEU .515 2.288 1.658 4 4 8 56 56 LYS 1.169 3.388 2.643 4 5 9 57 57 GLY 1.412 .000 1.412 4 0 4 58 58 ARG 1.448 2.394 2.100 4 7 11 59 59 LEU 1.402 1.630 1.520 4 4 8 60 60 TYR 1.440 1.800 1.689 4 8 12 61 61 PRO 1.310 1.654 1.467 4 3 7 62 62 CYS .895 1.125 .978 4 2 6 63 63 ILE .655 .978 .832 4 4 8 64 64 VAL .639 .622 .632 4 3 7 65 65 PRO .509 .519 .513 4 3 7 66 66 SER .524 .572 .540 4 2 6 67 67 GLU .621 1.105 .922 4 5 9 68 68 LYS .575 1.707 1.329 4 5 9 69 69 GLY .211 .000 .211 4 0 4 70 70 GLU .138 1.068 .802 4 5 9 71 71 VAL .245 .311 .276 4 3 7 72 72 HIS .442 .494 .474 4 6 10 73 73 GLY .425 .000 .425 4 0 4 74 74 LYS .393 1.008 .796 4 5 9 75 75 VAL .375 .365 .370 4 3 7 76 76 LEU .369 .289 .332 4 4 8 77 77 MET .404 .578 .499 4 4 8 78 78 GLY .286 .000 .286 4 0 4 79 79 VAL .157 .456 .321 4 3 7 80 80 THR .151 .962 .640 4 3 7 81 81 SER .210 1.037 .623 4 2 6 82 82 ASP .307 1.109 .814 4 4 8 83 83 GLU .355 1.082 .841 4 5 9 84 84 LEU .379 .587 .494 4 4 8 85 85 GLU .390 1.155 .899 4 5 9 86 86 ASN .482 1.052 .818 4 4 8 87 87 LEU .660 .506 .588 4 4 8 88 88 ASP .610 .963 .806 4 4 8 89 89 ALA .552 .484 .539 4 1 5 90 90 VAL .547 .874 .706 4 3 7 91 91 GLU .441 1.027 .820 4 5 9 92 92 GLY .364 .000 .364 4 0 4 93 93 ASN .435 1.689 1.233 4 4 8 94 94 GLU .475 1.240 .977 4 5 9 95 95 TYR .510 .838 .745 4 8 12 96 96 GLU .446 1.038 .829 4 5 9 97 97 ARG .409 .933 .784 4 7 11 98 98 VAL .264 .335 .297 4 3 7 99 99 THR .375 1.866 1.254 4 3 7 100 100 VAL .318 .359 .336 4 3 7 101 101 GLY .233 .000 .233 4 0 4 102 102 ILE .090 .102 .097 4 4 8 103 103 VAL .202 .288 .242 4 3 7 104 104 ARG .225 .977 .791 4 7 11 105 105 GLU .448 1.305 1.017 4 5 9 106 106 ASP 1.215 3.157 2.392 4 4 8 107 107 ASN 1.450 1.237 1.348 4 4 8 108 108 SER .626 1.809 1.163 4 2 6 109 109 GLU .453 1.931 1.471 4 5 9 110 110 LYS .301 1.212 .925 4 5 9 111 111 MET .158 .611 .446 4 4 8 112 112 ALA .225 .164 .214 4 1 5 113 113 VAL .282 .342 .309 4 3 7 114 114 LYS .283 1.185 .903 4 5 9 115 115 THR .232 .343 .285 4 3 7 116 116 TYR .308 1.282 1.062 4 8 12 117 117 MET .299 .755 .574 4 4 8 118 118 TRP .312 .207 .242 4 10 14 119 119 ILE .305 .587 .468 4 4 8 120 120 ASN .964 .697 .841 4 4 8 121 121 LYS .645 .956 .832 4 5 9 122 122 ALA 1.336 1.522 1.375 4 1 5 123 123 ASP 1.503 1.739 1.625 4 4 8 124 124 PRO 2.320 2.415 2.361 4 3 7 125 125 ASP 2.225 2.349 2.288 4 4 8 126 126 MET 1.304 1.406 1.356 4 4 8 127 127 PHE 1.257 3.838 3.154 4 7 11 128 128 GLY 1.258 .000 1.258 4 0 4 129 129 GLU .817 1.568 1.290 4 5 9 130 130 TRP .913 1.213 1.135 4 10 14 131 131 ASN 1.809 3.169 2.580 4 4 8 132 132 PHE 1.866 3.518 3.024 4 7 11 133 133 GLU 3.214 3.420 3.330 4 5 9 134 134 GLU 3.439 3.810 3.650 4 5 9 135 135 TRP 2.610 2.472 2.512 4 10 14 136 136 LYS 3.307 4.413 3.960 4 5 9 137 137 ARG 4.261 8.232 7.051 4 7 11 138 138 LEU 4.053 4.437 4.249 4 4 8 139 139 HIS 3.474 3.079 3.243 4 6 10 140 140 LYS 4.522 6.752 5.866 4 5 9 141 141 LYS 5.661 7.020 6.452 4 5 9 142 142 LYS 5.713 5.804 5.764 4 5 9 143 143 PHE 6.060 7.353 6.911 4 7 11 144 144 ILE 6.832 6.697 6.765 4 4 8 145 145 GLU 7.632 7.636 7.634 4 5 9 146 146 THR 7.732 7.585 7.669 4 3 7 147 147 PHE 8.180 8.137 8.153 4 7 11 148 148 LYS 9.305 10.133 9.774 4 5 9 149 149 LYS 9.992 8.823 9.361 4 5 9 150 150 ILE 10.127 9.358 9.750 4 4 8 151 151 MET 10.819 9.078 9.986 4 4 8 152 152 GLU 11.925 11.420 11.647 4 5 9 153 153 CYS 12.208 11.801 12.074 4 2 6 154 154 LYS 13.017 11.787 12.349 4 5 9 155 155 LYS 13.627 15.393 14.634 4 5 9 156 156 LYS 11.887 14.279 13.270 4 5 9 157 157 PRO 11.890 13.061 12.405 4 3 7 158 158 GLN 11.181 8.819 9.938 4 5 9 159 159 GLY 11.514 .000 11.514 4 0 4 160 160 GLN 12.553 11.155 11.797 4 5 9 161 161 GLY 13.773 .000 13.773 4 0 4 162 162 ASN 17.469 18.212 17.845 4 4 8 163 163 ASP 20.320 19.913 20.118 4 4 8 164 164 ASP 23.433 24.644 24.046 4 4 8 165 165 ILE 26.627 26.562 26.595 4 4 8 166 166 SER 28.923 29.470 29.106 4 2 6 167 167 HIS 31.229 32.528 32.015 4 6 10 168 168 VAL 33.541 34.422 33.921 4 3 7 169 169 LEU 35.074 34.191 34.635 4 4 8 170 170 ARG 37.950 38.301 38.174 4 7 11 171 171 GLU 40.231 40.670 40.475 4 5 9 172 172 ASP 42.487 42.138 42.313 4 4 8 173 173 GLN 45.243 47.236 46.498 3 5 8 ENDMDL Model RMS deviations: 10.5456 11.1775 10.8726 691 720 1411 MODEL 6 1 1 GLY 28.385 .000 28.385 4 0 4 2 2 HIS 26.455 29.773 28.492 4 6 10 3 3 HIS 24.502 22.348 23.233 4 6 10 4 4 HIS 21.647 24.456 23.373 4 6 10 5 5 HIS 19.680 20.127 19.949 4 6 10 6 6 HIS 16.983 17.741 17.442 4 6 10 7 7 HIS 15.332 17.207 16.483 4 6 10 8 8 LEU 12.372 12.538 12.455 4 4 8 9 9 GLU 11.369 14.775 13.369 4 5 9 10 10 CYS 8.734 6.039 7.938 4 2 6 11 11 SER 7.392 8.879 7.919 4 2 6 12 12 SER 7.296 9.737 8.190 4 2 6 13 13 ASP 6.135 7.644 6.931 4 4 8 14 14 SER 3.587 3.475 3.550 4 2 6 15 15 LEU 3.361 5.110 4.325 4 4 8 16 16 GLN 1.483 2.298 1.978 4 5 9 17 17 LEU .568 1.130 .894 4 4 8 18 18 HIS .283 .447 .390 4 6 10 19 19 ASN .346 .844 .645 4 4 8 20 20 VAL .340 .453 .392 4 3 7 21 21 PHE .314 1.203 .978 4 7 11 22 22 VAL .428 .642 .530 4 3 7 23 23 TYR .390 1.245 1.041 4 8 12 24 24 GLY .762 .000 .762 4 0 4 25 25 SER .838 1.885 1.285 4 2 6 26 26 PHE .590 1.224 1.039 4 7 11 27 27 GLN .735 2.393 1.850 4 5 9 28 28 ASP .689 1.026 .874 4 4 8 29 29 PRO .574 .587 .580 4 3 7 30 30 ASP .626 1.174 .941 4 4 8 31 31 VAL .453 1.055 .770 4 3 7 32 32 ILE .410 .558 .490 4 4 8 33 33 ASN .474 .780 .646 4 4 8 34 34 VAL .563 .784 .667 4 3 7 35 35 MET .317 1.085 .799 4 4 8 36 36 LEU .866 .769 .819 4 4 8 37 37 ASP .709 1.759 1.341 4 4 8 38 38 ARG .621 2.583 2.094 4 7 11 39 39 THR .461 .911 .691 4 3 7 40 40 PRO .234 .253 .242 4 3 7 41 41 GLU .246 .885 .680 4 5 9 42 42 ILE .132 .458 .337 4 4 8 43 43 VAL .122 .158 .139 4 3 7 44 44 SER .284 .404 .329 4 2 6 45 45 ALA .267 .229 .260 4 1 5 46 46 THR .248 .260 .254 4 3 7 47 47 LEU .147 .090 .121 4 4 8 48 48 PRO .187 .271 .227 4 3 7 49 49 GLY .283 .000 .283 4 0 4 50 50 PHE .333 .884 .734 4 7 11 51 51 GLN .441 1.371 1.063 4 5 9 52 52 ARG .586 1.375 1.152 4 7 11 53 53 PHE .577 1.045 .904 4 7 11 54 54 ARG 1.152 3.521 2.894 4 7 11 55 55 LEU 1.771 5.677 4.205 4 4 8 56 56 LYS 1.321 4.523 3.484 4 5 9 57 57 GLY .994 .000 .994 4 0 4 58 58 ARG .889 1.452 1.276 4 7 11 59 59 LEU .577 .731 .659 4 4 8 60 60 TYR .545 2.062 1.713 4 8 12 61 61 PRO .654 .742 .693 4 3 7 62 62 CYS .650 .690 .664 4 2 6 63 63 ILE .513 .932 .752 4 4 8 64 64 VAL .454 .395 .430 4 3 7 65 65 PRO .355 .359 .357 4 3 7 66 66 SER .641 .549 .612 4 2 6 67 67 GLU .461 1.198 .944 4 5 9 68 68 LYS .883 1.372 1.180 4 5 9 69 69 GLY .172 .000 .172 4 0 4 70 70 GLU .593 1.230 .998 4 5 9 71 71 VAL .318 .468 .389 4 3 7 72 72 HIS .788 .921 .870 4 6 10 73 73 GLY .599 .000 .599 4 0 4 74 74 LYS .485 1.505 1.167 4 5 9 75 75 VAL .297 .222 .268 4 3 7 76 76 LEU .506 .699 .610 4 4 8 77 77 MET .426 2.353 1.691 4 4 8 78 78 GLY .155 .000 .155 4 0 4 79 79 VAL .224 .496 .366 4 3 7 80 80 THR .150 .860 .575 4 3 7 81 81 SER .227 .605 .396 4 2 6 82 82 ASP .319 1.951 1.398 4 4 8 83 83 GLU .198 1.333 1.002 4 5 9 84 84 LEU .194 .672 .495 4 4 8 85 85 GLU .168 1.537 1.151 4 5 9 86 86 ASN .270 .831 .618 4 4 8 87 87 LEU .324 .351 .338 4 4 8 88 88 ASP .308 .792 .601 4 4 8 89 89 ALA .279 .226 .269 4 1 5 90 90 VAL .274 .504 .389 4 3 7 91 91 GLU .316 .647 .526 4 5 9 92 92 GLY .287 .000 .287 4 0 4 93 93 ASN .330 1.114 .822 4 4 8 94 94 GLU .737 1.749 1.393 4 5 9 95 95 TYR .663 .892 .823 4 8 12 96 96 GLU .614 1.284 1.041 4 5 9 97 97 ARG .483 1.155 .966 4 7 11 98 98 VAL .280 .237 .262 4 3 7 99 99 THR .275 .855 .597 4 3 7 100 100 VAL .247 .134 .206 4 3 7 101 101 GLY .248 .000 .248 4 0 4 102 102 ILE .191 .093 .150 4 4 8 103 103 VAL .274 .328 .298 4 3 7 104 104 ARG .344 .368 .360 4 7 11 105 105 GLU .450 1.113 .882 4 5 9 106 106 ASP .906 1.003 .956 4 4 8 107 107 ASN .718 1.349 1.081 4 4 8 108 108 SER .787 .783 .786 4 2 6 109 109 GLU .561 2.490 1.893 4 5 9 110 110 LYS .450 1.692 1.296 4 5 9 111 111 MET .249 .395 .330 4 4 8 112 112 ALA .308 .406 .330 4 1 5 113 113 VAL .256 .183 .227 4 3 7 114 114 LYS .275 .738 .580 4 5 9 115 115 THR .303 .174 .256 4 3 7 116 116 TYR .325 .832 .705 4 8 12 117 117 MET .267 .455 .373 4 4 8 118 118 TRP .203 .161 .174 4 10 14 119 119 ILE .283 .925 .684 4 4 8 120 120 ASN .631 .504 .571 4 4 8 121 121 LYS .742 1.291 1.082 4 5 9 122 122 ALA 1.415 1.230 1.380 4 1 5 123 123 ASP .977 1.509 1.271 4 4 8 124 124 PRO 1.764 1.912 1.829 4 3 7 125 125 ASP 1.698 1.849 1.775 4 4 8 126 126 MET 1.637 .771 1.279 4 4 8 127 127 PHE .728 1.177 1.037 4 7 11 128 128 GLY .875 .000 .875 4 0 4 129 129 GLU 1.307 1.814 1.609 4 5 9 130 130 TRP 2.140 5.201 4.542 4 10 14 131 131 ASN 2.639 4.709 3.817 4 4 8 132 132 PHE 2.980 7.157 5.986 4 7 11 133 133 GLU 2.060 5.013 3.981 4 5 9 134 134 GLU 1.229 3.533 2.758 4 5 9 135 135 TRP 1.658 4.616 4.001 4 10 14 136 136 LYS 2.597 5.936 4.751 4 5 9 137 137 ARG 2.890 4.873 4.260 4 7 11 138 138 LEU 2.491 5.005 3.953 4 4 8 139 139 HIS 2.308 4.904 4.070 4 6 10 140 140 LYS 3.691 6.599 5.500 4 5 9 141 141 LYS 3.623 6.138 5.173 4 5 9 142 142 LYS 3.029 4.707 4.048 4 5 9 143 143 PHE 5.032 6.726 6.164 4 7 11 144 144 ILE 6.273 7.024 6.659 4 4 8 145 145 GLU 6.224 5.744 5.962 4 5 9 146 146 THR 7.276 7.214 7.249 4 3 7 147 147 PHE 9.196 10.228 9.865 4 7 11 148 148 LYS 9.776 8.881 9.290 4 5 9 149 149 LYS 10.094 6.942 8.489 4 5 9 150 150 ILE 11.752 11.061 11.412 4 4 8 151 151 MET 13.518 12.493 13.016 4 4 8 152 152 GLU 13.824 13.328 13.551 4 5 9 153 153 CYS 14.610 13.660 14.301 4 2 6 154 154 LYS 16.696 15.766 16.186 4 5 9 155 155 LYS 16.892 18.083 17.563 4 5 9 156 156 LYS 18.846 22.336 20.857 4 5 9 157 157 PRO 20.188 17.819 19.209 4 3 7 158 158 GLN 23.797 25.566 24.795 4 5 9 159 159 GLY 26.769 .000 26.769 4 0 4 160 160 GLN 28.460 25.924 27.080 4 5 9 161 161 GLY 30.718 .000 30.718 4 0 4 162 162 ASN 31.972 30.828 31.405 4 4 8 163 163 ASP 33.267 33.786 33.528 4 4 8 164 164 ASP 36.291 37.280 36.789 4 4 8 165 165 ILE 39.344 39.476 39.410 4 4 8 166 166 SER 42.263 41.683 42.070 4 2 6 167 167 HIS 44.304 42.581 43.279 4 6 10 168 168 VAL 46.602 46.625 46.612 4 3 7 169 169 LEU 47.994 47.892 47.943 4 4 8 170 170 ARG 50.735 49.468 49.932 4 7 11 171 171 GLU 53.457 52.829 53.109 4 5 9 172 172 ASP 54.757 53.628 54.195 4 4 8 173 173 GLN 57.628 58.024 57.876 3 5 8 ENDMDL Model RMS deviations: 13.9914 14.4729 14.2391 691 720 1411 MODEL 7 1 1 GLY 42.008 .000 42.008 4 0 4 2 2 HIS 40.237 41.688 41.114 4 6 10 3 3 HIS 36.613 36.418 36.496 4 6 10 4 4 HIS 32.290 32.968 32.698 4 6 10 5 5 HIS 28.472 28.284 28.359 4 6 10 6 6 HIS 25.121 25.001 25.049 4 6 10 7 7 HIS 21.396 22.312 21.950 4 6 10 8 8 LEU 17.170 17.893 17.535 4 4 8 9 9 GLU 15.939 18.369 17.331 4 5 9 10 10 CYS 12.164 11.047 11.804 4 2 6 11 11 SER 9.932 12.265 10.766 4 2 6 12 12 SER 6.932 6.718 6.861 4 2 6 13 13 ASP 7.819 10.218 9.098 4 4 8 14 14 SER 5.382 4.656 5.152 4 2 6 15 15 LEU 3.801 7.466 5.924 4 4 8 16 16 GLN 1.024 4.777 3.625 4 5 9 17 17 LEU .258 .851 .629 4 4 8 18 18 HIS .235 .307 .281 4 6 10 19 19 ASN .235 .662 .497 4 4 8 20 20 VAL .238 .325 .279 4 3 7 21 21 PHE .254 .666 .553 4 7 11 22 22 VAL .342 .654 .500 4 3 7 23 23 TYR .782 1.342 1.185 4 8 12 24 24 GLY 1.184 .000 1.184 4 0 4 25 25 SER .949 1.441 1.137 4 2 6 26 26 PHE .616 1.113 .962 4 7 11 27 27 GLN .850 1.014 .944 4 5 9 28 28 ASP .375 .948 .721 4 4 8 29 29 PRO .406 .509 .453 4 3 7 30 30 ASP .449 1.231 .927 4 4 8 31 31 VAL .288 1.065 .730 4 3 7 32 32 ILE .167 .216 .193 4 4 8 33 33 ASN .464 1.078 .830 4 4 8 34 34 VAL .564 1.764 1.231 4 3 7 35 35 MET .558 .435 .500 4 4 8 36 36 LEU .662 .570 .618 4 4 8 37 37 ASP .649 1.292 1.022 4 4 8 38 38 ARG .833 2.309 1.909 4 7 11 39 39 THR .588 .627 .605 4 3 7 40 40 PRO .452 .495 .471 4 3 7 41 41 GLU .411 .659 .562 4 5 9 42 42 ILE .681 .702 .692 4 4 8 43 43 VAL .431 .553 .487 4 3 7 44 44 SER .207 .126 .184 4 2 6 45 45 ALA .129 .251 .161 4 1 5 46 46 THR .120 .106 .114 4 3 7 47 47 LEU .099 .127 .114 4 4 8 48 48 PRO .108 .392 .269 4 3 7 49 49 GLY .128 .000 .128 4 0 4 50 50 PHE .166 .739 .598 4 7 11 51 51 GLN .269 1.016 .778 4 5 9 52 52 ARG .460 1.950 1.580 4 7 11 53 53 PHE .673 .994 .891 4 7 11 54 54 ARG .671 2.924 2.368 4 7 11 55 55 LEU .998 1.976 1.566 4 4 8 56 56 LYS 1.882 5.636 4.384 4 5 9 57 57 GLY 1.452 .000 1.452 4 0 4 58 58 ARG .402 1.095 .907 4 7 11 59 59 LEU .095 .146 .123 4 4 8 60 60 TYR .243 1.034 .856 4 8 12 61 61 PRO .504 .431 .474 4 3 7 62 62 CYS .284 1.845 1.090 4 2 6 63 63 ILE .122 .271 .210 4 4 8 64 64 VAL .206 .200 .204 4 3 7 65 65 PRO .403 .326 .372 4 3 7 66 66 SER .280 .577 .404 4 2 6 67 67 GLU .419 1.125 .884 4 5 9 68 68 LYS .283 1.358 1.030 4 5 9 69 69 GLY .302 .000 .302 4 0 4 70 70 GLU .197 1.354 1.018 4 5 9 71 71 VAL .138 .305 .225 4 3 7 72 72 HIS .164 .322 .270 4 6 10 73 73 GLY .162 .000 .162 4 0 4 74 74 LYS .191 1.033 .780 4 5 9 75 75 VAL .218 .145 .190 4 3 7 76 76 LEU .279 .408 .349 4 4 8 77 77 MET .282 .483 .395 4 4 8 78 78 GLY .227 .000 .227 4 0 4 79 79 VAL .207 .501 .363 4 3 7 80 80 THR .172 .689 .469 4 3 7 81 81 SER .181 1.168 .691 4 2 6 82 82 ASP .375 1.239 .916 4 4 8 83 83 GLU .353 1.186 .915 4 5 9 84 84 LEU .306 .593 .472 4 4 8 85 85 GLU .276 1.733 1.305 4 5 9 86 86 ASN .235 1.028 .745 4 4 8 87 87 LEU .173 .248 .214 4 4 8 88 88 ASP .145 .740 .533 4 4 8 89 89 ALA .371 .385 .374 4 1 5 90 90 VAL .409 .605 .503 4 3 7 91 91 GLU .492 1.108 .888 4 5 9 92 92 GLY .608 .000 .608 4 0 4 93 93 ASN .620 1.597 1.211 4 4 8 94 94 GLU .432 .692 .591 4 5 9 95 95 TYR .348 1.239 1.032 4 8 12 96 96 GLU .503 1.539 1.195 4 5 9 97 97 ARG .349 .514 .461 4 7 11 98 98 VAL .275 .223 .254 4 3 7 99 99 THR .288 .870 .610 4 3 7 100 100 VAL .208 .066 .163 4 3 7 101 101 GLY .155 .000 .155 4 0 4 102 102 ILE .127 .206 .171 4 4 8 103 103 VAL .133 .205 .167 4 3 7 104 104 ARG .440 1.249 1.031 4 7 11 105 105 GLU .261 1.014 .775 4 5 9 106 106 ASP .322 1.704 1.226 4 4 8 107 107 ASN 1.349 1.753 1.564 4 4 8 108 108 SER .576 1.617 1.045 4 2 6 109 109 GLU .542 1.763 1.363 4 5 9 110 110 LYS .399 .979 .777 4 5 9 111 111 MET .203 .898 .651 4 4 8 112 112 ALA .186 .281 .208 4 1 5 113 113 VAL .279 .194 .246 4 3 7 114 114 LYS .316 .859 .674 4 5 9 115 115 THR .337 .409 .369 4 3 7 116 116 TYR .244 1.037 .858 4 8 12 117 117 MET .167 .337 .266 4 4 8 118 118 TRP .315 .541 .487 4 10 14 119 119 ILE .428 .759 .616 4 4 8 120 120 ASN .625 1.217 .967 4 4 8 121 121 LYS .633 .988 .849 4 5 9 122 122 ALA .577 .596 .581 4 1 5 123 123 ASP .545 1.239 .957 4 4 8 124 124 PRO .416 .650 .529 4 3 7 125 125 ASP .185 1.929 1.370 4 4 8 126 126 MET .771 .999 .892 4 4 8 127 127 PHE 1.216 1.599 1.471 4 7 11 128 128 GLY 2.411 .000 2.411 4 0 4 129 129 GLU 3.270 4.952 4.286 4 5 9 130 130 TRP 2.992 6.680 5.867 4 10 14 131 131 ASN 2.147 2.981 2.598 4 4 8 132 132 PHE 3.393 8.557 7.126 4 7 11 133 133 GLU 4.774 8.950 7.391 4 5 9 134 134 GLU 4.656 6.827 5.960 4 5 9 135 135 TRP 3.544 7.941 6.974 4 10 14 136 136 LYS 2.613 3.821 3.339 4 5 9 137 137 ARG 6.640 11.088 9.709 4 7 11 138 138 LEU 8.245 9.983 9.155 4 4 8 139 139 HIS 6.216 6.755 6.545 4 6 10 140 140 LYS 5.828 8.880 7.675 4 5 9 141 141 LYS 9.034 14.422 12.322 4 5 9 142 142 LYS 7.971 9.263 8.712 4 5 9 143 143 PHE 4.976 4.009 4.386 4 7 11 144 144 ILE 8.156 9.240 8.715 4 4 8 145 145 GLU 10.050 13.379 12.014 4 5 9 146 146 THR 7.344 5.105 6.480 4 3 7 147 147 PHE 8.349 5.073 6.460 4 7 11 148 148 LYS 12.162 15.263 13.970 4 5 9 149 149 LYS 11.426 12.182 11.852 4 5 9 150 150 ILE 10.031 6.287 8.371 4 4 8 151 151 MET 13.638 15.222 14.452 4 4 8 152 152 GLU 15.533 17.733 16.791 4 5 9 153 153 CYS 13.498 10.595 12.605 4 2 6 154 154 LYS 15.553 12.275 13.828 4 5 9 155 155 LYS 19.244 21.255 20.386 4 5 9 156 156 LYS 19.783 20.139 19.981 4 5 9 157 157 PRO 21.613 22.774 22.118 4 3 7 158 158 GLN 21.231 19.824 20.461 4 5 9 159 159 GLY 23.406 .000 23.406 4 0 4 160 160 GLN 22.608 25.704 24.376 4 5 9 161 161 GLY 21.435 .000 21.435 4 0 4 162 162 ASN 23.922 25.240 24.590 4 4 8 163 163 ASP 24.447 22.977 23.723 4 4 8 164 164 ASP 26.354 28.116 27.249 4 4 8 165 165 ILE 28.773 27.919 28.350 4 4 8 166 166 SER 30.828 31.535 31.065 4 2 6 167 167 HIS 32.639 30.904 31.609 4 6 10 168 168 VAL 33.851 32.886 33.441 4 3 7 169 169 LEU 35.166 37.212 36.204 4 4 8 170 170 ARG 35.939 34.983 35.334 4 7 11 171 171 GLU 36.335 34.694 35.433 4 5 9 172 172 ASP 38.918 40.021 39.474 4 4 8 173 173 GLN 39.426 38.437 38.811 3 5 8 ENDMDL Model RMS deviations: 12.3168 12.9887 12.6641 691 720 1411 MODEL 8 1 1 GLY 28.969 .000 28.969 4 0 4 2 2 HIS 25.977 28.503 27.520 4 6 10 3 3 HIS 24.948 23.485 24.081 4 6 10 4 4 HIS 22.003 22.645 22.390 4 6 10 5 5 HIS 21.587 21.023 21.250 4 6 10 6 6 HIS 21.233 24.569 23.292 4 6 10 7 7 HIS 19.724 19.297 19.469 4 6 10 8 8 LEU 19.797 21.978 20.916 4 4 8 9 9 GLU 17.232 17.329 17.286 4 5 9 10 10 CYS 15.606 17.177 16.147 4 2 6 11 11 SER 12.237 11.787 12.089 4 2 6 12 12 SER 9.464 10.854 9.949 4 2 6 13 13 ASP 6.933 7.065 6.999 4 4 8 14 14 SER 4.498 5.837 4.984 4 2 6 15 15 LEU 3.374 5.552 4.594 4 4 8 16 16 GLN 1.267 3.161 2.503 4 5 9 17 17 LEU .296 .795 .599 4 4 8 18 18 HIS .305 .341 .327 4 6 10 19 19 ASN .228 .812 .596 4 4 8 20 20 VAL .191 .178 .185 4 3 7 21 21 PHE .149 .663 .537 4 7 11 22 22 VAL .092 .640 .425 4 3 7 23 23 TYR .661 1.322 1.145 4 8 12 24 24 GLY .996 .000 .996 4 0 4 25 25 SER .980 1.506 1.182 4 2 6 26 26 PHE .600 1.205 1.027 4 7 11 27 27 GLN .505 1.483 1.155 4 5 9 28 28 ASP .378 .867 .669 4 4 8 29 29 PRO .181 .347 .265 4 3 7 30 30 ASP .370 .861 .662 4 4 8 31 31 VAL .605 1.446 1.051 4 3 7 32 32 ILE .546 .450 .501 4 4 8 33 33 ASN .553 .522 .538 4 4 8 34 34 VAL .512 .556 .531 4 3 7 35 35 MET .470 .559 .516 4 4 8 36 36 LEU .445 .912 .717 4 4 8 37 37 ASP .330 .766 .590 4 4 8 38 38 ARG .539 4.435 3.552 4 7 11 39 39 THR .341 .398 .366 4 3 7 40 40 PRO .184 .357 .272 4 3 7 41 41 GLU .247 1.660 1.248 4 5 9 42 42 ILE .339 .273 .308 4 4 8 43 43 VAL .344 .420 .378 4 3 7 44 44 SER .270 .312 .284 4 2 6 45 45 ALA .185 .287 .210 4 1 5 46 46 THR .157 .176 .165 4 3 7 47 47 LEU .215 .177 .197 4 4 8 48 48 PRO .295 .312 .303 4 3 7 49 49 GLY .189 .000 .189 4 0 4 50 50 PHE .189 .735 .597 4 7 11 51 51 GLN .254 1.451 1.094 4 5 9 52 52 ARG .427 2.003 1.619 4 7 11 53 53 PHE .716 1.008 .913 4 7 11 54 54 ARG .800 3.021 2.457 4 7 11 55 55 LEU 1.095 4.650 3.378 4 4 8 56 56 LYS 3.244 6.802 5.512 4 5 9 57 57 GLY 2.349 .000 2.349 4 0 4 58 58 ARG 1.045 4.493 3.639 4 7 11 59 59 LEU .368 .276 .325 4 4 8 60 60 TYR .327 .873 .738 4 8 12 61 61 PRO .439 .510 .470 4 3 7 62 62 CYS .386 .454 .410 4 2 6 63 63 ILE .302 .178 .248 4 4 8 64 64 VAL .198 .183 .192 4 3 7 65 65 PRO .173 .178 .175 4 3 7 66 66 SER .587 .311 .512 4 2 6 67 67 GLU .620 1.726 1.351 4 5 9 68 68 LYS .387 1.908 1.445 4 5 9 69 69 GLY .251 .000 .251 4 0 4 70 70 GLU .330 1.301 .995 4 5 9 71 71 VAL .367 .536 .447 4 3 7 72 72 HIS .553 .587 .573 4 6 10 73 73 GLY .312 .000 .312 4 0 4 74 74 LYS .149 .897 .676 4 5 9 75 75 VAL .140 .278 .210 4 3 7 76 76 LEU .131 .153 .143 4 4 8 77 77 MET .303 1.045 .769 4 4 8 78 78 GLY .292 .000 .292 4 0 4 79 79 VAL .279 .562 .424 4 3 7 80 80 THR .221 .661 .464 4 3 7 81 81 SER .249 .864 .538 4 2 6 82 82 ASP .260 1.707 1.221 4 4 8 83 83 GLU .177 1.008 .760 4 5 9 84 84 LEU .149 .605 .440 4 4 8 85 85 GLU .239 1.164 .882 4 5 9 86 86 ASN .245 .670 .504 4 4 8 87 87 LEU .192 .174 .183 4 4 8 88 88 ASP .372 .881 .676 4 4 8 89 89 ALA .281 .289 .283 4 1 5 90 90 VAL .228 1.266 .846 4 3 7 91 91 GLU .298 1.548 1.171 4 5 9 92 92 GLY .870 .000 .870 4 0 4 93 93 ASN .896 2.539 1.904 4 4 8 94 94 GLU .748 2.474 1.910 4 5 9 95 95 TYR .198 .906 .749 4 8 12 96 96 GLU .329 1.313 1.003 4 5 9 97 97 ARG .433 1.353 1.110 4 7 11 98 98 VAL .349 .397 .370 4 3 7 99 99 THR .355 .818 .599 4 3 7 100 100 VAL .294 .229 .268 4 3 7 101 101 GLY .237 .000 .237 4 0 4 102 102 ILE .141 .103 .124 4 4 8 103 103 VAL .200 .214 .206 4 3 7 104 104 ARG .246 1.271 1.025 4 7 11 105 105 GLU .647 1.051 .894 4 5 9 106 106 ASP .733 1.409 1.123 4 4 8 107 107 ASN 1.074 1.729 1.439 4 4 8 108 108 SER .477 .981 .688 4 2 6 109 109 GLU .248 2.261 1.693 4 5 9 110 110 LYS .252 .624 .494 4 5 9 111 111 MET .286 .679 .521 4 4 8 112 112 ALA .414 .460 .423 4 1 5 113 113 VAL .239 .206 .225 4 3 7 114 114 LYS .140 .907 .682 4 5 9 115 115 THR .157 .125 .144 4 3 7 116 116 TYR .153 .686 .567 4 8 12 117 117 MET .347 .439 .396 4 4 8 118 118 TRP .509 .448 .467 4 10 14 119 119 ILE .613 .810 .718 4 4 8 120 120 ASN 1.402 .726 1.116 4 4 8 121 121 LYS .344 1.277 .979 4 5 9 122 122 ALA .800 1.147 .880 4 1 5 123 123 ASP .927 1.206 1.075 4 4 8 124 124 PRO .646 .556 .609 4 3 7 125 125 ASP .505 1.886 1.381 4 4 8 126 126 MET .832 .925 .880 4 4 8 127 127 PHE .719 4.083 3.286 4 7 11 128 128 GLY 1.212 .000 1.212 4 0 4 129 129 GLU 1.605 3.852 3.064 4 5 9 130 130 TRP .626 .789 .746 4 10 14 131 131 ASN 1.532 1.854 1.701 4 4 8 132 132 PHE 2.145 3.782 3.283 4 7 11 133 133 GLU 1.810 3.552 2.910 4 5 9 134 134 GLU 1.678 3.090 2.560 4 5 9 135 135 TRP 2.199 3.910 3.508 4 10 14 136 136 LYS 2.544 2.476 2.506 4 5 9 137 137 ARG 2.817 3.505 3.272 4 7 11 138 138 LEU 3.424 4.085 3.769 4 4 8 139 139 HIS 3.399 3.820 3.658 4 6 10 140 140 LYS 4.220 6.035 5.305 4 5 9 141 141 LYS 5.896 8.606 7.523 4 5 9 142 142 LYS 5.907 6.818 6.429 4 5 9 143 143 PHE 5.898 7.408 6.897 4 7 11 144 144 ILE 6.989 6.699 6.845 4 4 8 145 145 GLU 8.823 10.168 9.593 4 5 9 146 146 THR 9.682 10.220 9.916 4 3 7 147 147 PHE 9.493 9.411 9.441 4 7 11 148 148 LYS 10.124 9.512 9.789 4 5 9 149 149 LYS 11.529 12.858 12.285 4 5 9 150 150 ILE 12.055 12.076 12.066 4 4 8 151 151 MET 12.146 10.430 11.320 4 4 8 152 152 GLU 13.000 14.760 14.006 4 5 9 153 153 CYS 14.299 13.732 14.112 4 2 6 154 154 LYS 14.840 14.775 14.804 4 5 9 155 155 LYS 14.164 16.708 15.629 4 5 9 156 156 LYS 12.045 14.648 13.553 4 5 9 157 157 PRO 9.700 8.367 9.153 4 3 7 158 158 GLN 9.436 11.633 10.712 4 5 9 159 159 GLY 12.095 .000 12.095 4 0 4 160 160 GLN 11.574 14.381 13.207 4 5 9 161 161 GLY 10.912 .000 10.912 4 0 4 162 162 ASN 11.859 14.108 13.032 4 4 8 163 163 ASP 12.906 11.007 11.994 4 4 8 164 164 ASP 14.739 16.143 15.457 4 4 8 165 165 ILE 13.725 16.557 15.207 4 4 8 166 166 SER 12.054 11.639 11.918 4 2 6 167 167 HIS 11.291 11.594 11.474 4 6 10 168 168 VAL 8.699 8.566 8.642 4 3 7 169 169 LEU 8.069 9.072 8.585 4 4 8 170 170 ARG 8.794 8.259 8.457 4 7 11 171 171 GLU 11.253 13.469 12.532 4 5 9 172 172 ASP 14.709 14.832 14.771 4 4 8 173 173 GLN 15.217 15.219 15.218 3 5 8 ENDMDL Model RMS deviations: 7.4096 8.0984 7.7687 691 720 1411 MODEL 9 1 1 GLY 36.405 .000 36.405 4 0 4 2 2 HIS 33.567 33.115 33.297 4 6 10 3 3 HIS 31.603 31.049 31.272 4 6 10 4 4 HIS 29.274 32.557 31.285 4 6 10 5 5 HIS 27.066 26.835 26.928 4 6 10 6 6 HIS 24.575 25.529 25.152 4 6 10 7 7 HIS 21.513 19.987 20.611 4 6 10 8 8 LEU 19.188 21.363 20.305 4 4 8 9 9 GLU 16.392 14.758 15.505 4 5 9 10 10 CYS 14.775 16.636 15.421 4 2 6 11 11 SER 13.429 15.172 14.034 4 2 6 12 12 SER 10.451 11.226 10.715 4 2 6 13 13 ASP 7.628 7.305 7.468 4 4 8 14 14 SER 5.331 6.240 5.651 4 2 6 15 15 LEU 3.050 3.927 3.516 4 4 8 16 16 GLN .915 2.041 1.639 4 5 9 17 17 LEU .135 .861 .616 4 4 8 18 18 HIS .203 .279 .251 4 6 10 19 19 ASN .326 .890 .670 4 4 8 20 20 VAL .233 .262 .245 4 3 7 21 21 PHE .213 1.186 .955 4 7 11 22 22 VAL .887 1.553 1.218 4 3 7 23 23 TYR 2.074 4.860 4.145 4 8 12 24 24 GLY 1.087 .000 1.087 4 0 4 25 25 SER 1.172 1.089 1.145 4 2 6 26 26 PHE .950 1.560 1.370 4 7 11 27 27 GLN .822 1.877 1.503 4 5 9 28 28 ASP .857 1.550 1.252 4 4 8 29 29 PRO .940 .977 .956 4 3 7 30 30 ASP 1.087 1.513 1.317 4 4 8 31 31 VAL 1.036 1.396 1.204 4 3 7 32 32 ILE 1.033 1.087 1.060 4 4 8 33 33 ASN 1.059 1.148 1.104 4 4 8 34 34 VAL 1.204 1.683 1.429 4 3 7 35 35 MET 1.312 1.365 1.338 4 4 8 36 36 LEU 1.517 1.712 1.617 4 4 8 37 37 ASP 1.316 1.767 1.558 4 4 8 38 38 ARG 1.160 3.374 2.781 4 7 11 39 39 THR 1.023 .962 .997 4 3 7 40 40 PRO .586 .399 .514 4 3 7 41 41 GLU .508 .876 .736 4 5 9 42 42 ILE .562 .509 .536 4 4 8 43 43 VAL .321 .343 .331 4 3 7 44 44 SER .200 .345 .258 4 2 6 45 45 ALA .308 .304 .307 4 1 5 46 46 THR .428 .489 .455 4 3 7 47 47 LEU .457 .336 .401 4 4 8 48 48 PRO .549 .578 .562 4 3 7 49 49 GLY .367 .000 .367 4 0 4 50 50 PHE .241 .782 .641 4 7 11 51 51 GLN .379 1.357 1.042 4 5 9 52 52 ARG .593 3.791 3.045 4 7 11 53 53 PHE 1.018 1.237 1.162 4 7 11 54 54 ARG 2.051 5.079 4.236 4 7 11 55 55 LEU 2.569 4.110 3.427 4 4 8 56 56 LYS .771 4.681 3.527 4 5 9 57 57 GLY 1.117 .000 1.117 4 0 4 58 58 ARG 1.325 1.881 1.700 4 7 11 59 59 LEU .926 1.061 .996 4 4 8 60 60 TYR .778 1.387 1.219 4 8 12 61 61 PRO .627 .601 .616 4 3 7 62 62 CYS .697 1.002 .811 4 2 6 63 63 ILE .495 .328 .420 4 4 8 64 64 VAL .354 .530 .438 4 3 7 65 65 PRO .510 .497 .504 4 3 7 66 66 SER .422 .784 .569 4 2 6 67 67 GLU .636 1.501 1.196 4 5 9 68 68 LYS .445 2.430 1.835 4 5 9 69 69 GLY .459 .000 .459 4 0 4 70 70 GLU .735 1.566 1.266 4 5 9 71 71 VAL .500 .438 .475 4 3 7 72 72 HIS .755 .902 .846 4 6 10 73 73 GLY .486 .000 .486 4 0 4 74 74 LYS .350 .629 .524 4 5 9 75 75 VAL .271 .175 .235 4 3 7 76 76 LEU .254 .152 .210 4 4 8 77 77 MET .299 .462 .390 4 4 8 78 78 GLY .281 .000 .281 4 0 4 79 79 VAL .187 .435 .318 4 3 7 80 80 THR .479 1.036 .769 4 3 7 81 81 SER .448 .537 .479 4 2 6 82 82 ASP .257 2.044 1.457 4 4 8 83 83 GLU .418 .988 .787 4 5 9 84 84 LEU .540 .875 .727 4 4 8 85 85 GLU .568 1.832 1.417 4 5 9 86 86 ASN .361 .711 .564 4 4 8 87 87 LEU .273 .425 .357 4 4 8 88 88 ASP .244 .881 .647 4 4 8 89 89 ALA .512 .595 .530 4 1 5 90 90 VAL .527 .688 .602 4 3 7 91 91 GLU .695 .862 .792 4 5 9 92 92 GLY .738 .000 .738 4 0 4 93 93 ASN .760 1.301 1.065 4 4 8 94 94 GLU .470 1.182 .935 4 5 9 95 95 TYR .396 .900 .770 4 8 12 96 96 GLU .230 .835 .641 4 5 9 97 97 ARG .288 .801 .662 4 7 11 98 98 VAL .285 .282 .284 4 3 7 99 99 THR .282 .763 .543 4 3 7 100 100 VAL .304 .246 .280 4 3 7 101 101 GLY .408 .000 .408 4 0 4 102 102 ILE .395 .280 .343 4 4 8 103 103 VAL .366 .552 .455 4 3 7 104 104 ARG .453 1.757 1.428 4 7 11 105 105 GLU .323 1.343 1.024 4 5 9 106 106 ASP .780 1.450 1.164 4 4 8 107 107 ASN 1.586 1.259 1.432 4 4 8 108 108 SER 1.594 1.234 1.484 4 2 6 109 109 GLU 1.414 2.568 2.134 4 5 9 110 110 LYS 1.048 1.197 1.133 4 5 9 111 111 MET .539 .926 .757 4 4 8 112 112 ALA .393 .546 .428 4 1 5 113 113 VAL .210 .125 .178 4 3 7 114 114 LYS .214 .646 .502 4 5 9 115 115 THR .269 .215 .247 4 3 7 116 116 TYR .197 .742 .616 4 8 12 117 117 MET .453 .749 .619 4 4 8 118 118 TRP .555 .595 .584 4 10 14 119 119 ILE .435 .473 .454 4 4 8 120 120 ASN 1.028 1.130 1.080 4 4 8 121 121 LYS 1.459 1.697 1.596 4 5 9 122 122 ALA 1.191 1.180 1.189 4 1 5 123 123 ASP 1.277 1.394 1.336 4 4 8 124 124 PRO 1.552 1.412 1.494 4 3 7 125 125 ASP 1.506 2.125 1.841 4 4 8 126 126 MET .968 1.182 1.080 4 4 8 127 127 PHE 2.215 3.658 3.210 4 7 11 128 128 GLY 1.714 .000 1.714 4 0 4 129 129 GLU 1.685 2.715 2.315 4 5 9 130 130 TRP 1.037 2.772 2.407 4 10 14 131 131 ASN .967 1.970 1.552 4 4 8 132 132 PHE 1.766 4.268 3.568 4 7 11 133 133 GLU 1.248 2.411 1.981 4 5 9 134 134 GLU 1.609 2.886 2.404 4 5 9 135 135 TRP 2.513 4.172 3.773 4 10 14 136 136 LYS 2.662 3.538 3.179 4 5 9 137 137 ARG 2.592 3.734 3.364 4 7 11 138 138 LEU 3.622 4.016 3.824 4 4 8 139 139 HIS 4.271 5.320 4.927 4 6 10 140 140 LYS 4.480 3.783 4.108 4 5 9 141 141 LYS 5.121 7.337 6.447 4 5 9 142 142 LYS 6.404 8.183 7.445 4 5 9 143 143 PHE 6.553 7.119 6.919 4 7 11 144 144 ILE 6.096 5.129 5.633 4 4 8 145 145 GLU 7.302 8.083 7.746 4 5 9 146 146 THR 8.001 8.806 8.355 4 3 7 147 147 PHE 7.552 7.862 7.750 4 7 11 148 148 LYS 7.859 7.907 7.886 4 5 9 149 149 LYS 9.040 10.755 10.029 4 5 9 150 150 ILE 9.362 9.391 9.377 4 4 8 151 151 MET 9.455 9.005 9.232 4 4 8 152 152 GLU 10.797 10.537 10.653 4 5 9 153 153 CYS 11.503 10.739 11.254 4 2 6 154 154 LYS 11.398 10.321 10.813 4 5 9 155 155 LYS 11.681 14.320 13.213 4 5 9 156 156 LYS 9.523 12.614 11.345 4 5 9 157 157 PRO 8.334 9.465 8.837 4 3 7 158 158 GLN 7.118 4.461 5.795 4 5 9 159 159 GLY 9.960 .000 9.960 4 0 4 160 160 GLN 10.077 7.371 8.679 4 5 9 161 161 GLY 13.167 .000 13.167 4 0 4 162 162 ASN 15.917 17.960 16.969 4 4 8 163 163 ASP 17.861 17.230 17.548 4 4 8 164 164 ASP 20.557 20.801 20.679 4 4 8 165 165 ILE 23.441 24.482 23.967 4 4 8 166 166 SER 24.956 23.793 24.575 4 2 6 167 167 HIS 28.086 28.436 28.297 4 6 10 168 168 VAL 30.765 31.673 31.158 4 3 7 169 169 LEU 33.115 33.052 33.084 4 4 8 170 170 ARG 35.626 37.160 36.609 4 7 11 171 171 GLU 38.061 38.878 38.517 4 5 9 172 172 ASP 40.397 41.816 41.113 4 4 8 173 173 GLN 42.617 44.531 43.823 3 5 8 ENDMDL Model RMS deviations: 10.7517 11.6511 11.2197 691 720 1411 MODEL 10 1 1 GLY 29.257 .000 29.257 4 0 4 2 2 HIS 30.503 33.561 32.373 4 6 10 3 3 HIS 27.733 25.668 26.513 4 6 10 4 4 HIS 25.989 29.620 28.224 4 6 10 5 5 HIS 22.748 22.111 22.368 4 6 10 6 6 HIS 20.296 22.007 21.339 4 6 10 7 7 HIS 17.718 17.177 17.395 4 6 10 8 8 LEU 16.004 18.396 17.241 4 4 8 9 9 GLU 13.960 13.412 13.658 4 5 9 10 10 CYS 10.925 10.068 10.647 4 2 6 11 11 SER 9.937 11.863 10.618 4 2 6 12 12 SER 6.819 7.886 7.192 4 2 6 13 13 ASP 5.449 5.542 5.496 4 4 8 14 14 SER 3.724 5.596 4.436 4 2 6 15 15 LEU 1.867 2.327 2.109 4 4 8 16 16 GLN 1.156 2.973 2.346 4 5 9 17 17 LEU .652 1.171 .948 4 4 8 18 18 HIS .457 .419 .435 4 6 10 19 19 ASN .315 1.343 .975 4 4 8 20 20 VAL .399 .692 .544 4 3 7 21 21 PHE .514 .711 .646 4 7 11 22 22 VAL .800 .972 .878 4 3 7 23 23 TYR .609 .619 .616 4 8 12 24 24 GLY .801 .000 .801 4 0 4 25 25 SER .478 1.201 .796 4 2 6 26 26 PHE .464 1.065 .894 4 7 11 27 27 GLN .666 1.846 1.446 4 5 9 28 28 ASP .465 .840 .679 4 4 8 29 29 PRO .457 .513 .482 4 3 7 30 30 ASP .465 .969 .760 4 4 8 31 31 VAL .390 1.036 .740 4 3 7 32 32 ILE .357 .336 .347 4 4 8 33 33 ASN .351 .827 .635 4 4 8 34 34 VAL .367 1.619 1.096 4 3 7 35 35 MET .395 .719 .580 4 4 8 36 36 LEU .755 .975 .872 4 4 8 37 37 ASP 1.015 1.448 1.250 4 4 8 38 38 ARG .954 3.568 2.904 4 7 11 39 39 THR .653 .718 .681 4 3 7 40 40 PRO .526 .579 .549 4 3 7 41 41 GLU .546 1.111 .905 4 5 9 42 42 ILE .698 .756 .727 4 4 8 43 43 VAL .530 .512 .522 4 3 7 44 44 SER .371 .377 .373 4 2 6 45 45 ALA .259 .286 .264 4 1 5 46 46 THR .185 .463 .334 4 3 7 47 47 LEU .258 .196 .229 4 4 8 48 48 PRO .295 .295 .295 4 3 7 49 49 GLY .403 .000 .403 4 0 4 50 50 PHE .548 1.154 .978 4 7 11 51 51 GLN .338 1.181 .909 4 5 9 52 52 ARG .386 2.563 2.058 4 7 11 53 53 PHE 1.300 1.455 1.401 4 7 11 54 54 ARG 1.697 2.161 2.005 4 7 11 55 55 LEU 2.658 3.487 3.100 4 4 8 56 56 LYS .937 2.549 2.000 4 5 9 57 57 GLY .874 .000 .874 4 0 4 58 58 ARG 1.163 1.812 1.607 4 7 11 59 59 LEU 1.214 1.133 1.175 4 4 8 60 60 TYR 1.171 1.390 1.321 4 8 12 61 61 PRO 1.147 1.511 1.315 4 3 7 62 62 CYS .729 .749 .736 4 2 6 63 63 ILE .329 .446 .392 4 4 8 64 64 VAL .316 .441 .374 4 3 7 65 65 PRO .243 .371 .304 4 3 7 66 66 SER .775 .592 .719 4 2 6 67 67 GLU 1.018 1.806 1.507 4 5 9 68 68 LYS .504 2.364 1.794 4 5 9 69 69 GLY .482 .000 .482 4 0 4 70 70 GLU .482 1.209 .957 4 5 9 71 71 VAL .434 .555 .490 4 3 7 72 72 HIS .398 .291 .338 4 6 10 73 73 GLY .454 .000 .454 4 0 4 74 74 LYS .524 .932 .777 4 5 9 75 75 VAL .485 .409 .454 4 3 7 76 76 LEU .453 .625 .546 4 4 8 77 77 MET .529 .745 .646 4 4 8 78 78 GLY .725 .000 .725 4 0 4 79 79 VAL .479 .580 .525 4 3 7 80 80 THR .365 1.134 .792 4 3 7 81 81 SER .257 .798 .506 4 2 6 82 82 ASP .353 1.317 .964 4 4 8 83 83 GLU .353 1.209 .931 4 5 9 84 84 LEU .269 .567 .444 4 4 8 85 85 GLU .272 1.356 1.027 4 5 9 86 86 ASN .268 .753 .565 4 4 8 87 87 LEU .189 .279 .238 4 4 8 88 88 ASP .292 .942 .697 4 4 8 89 89 ALA .308 .295 .305 4 1 5 90 90 VAL .295 1.233 .838 4 3 7 91 91 GLU .289 .477 .404 4 5 9 92 92 GLY .517 .000 .517 4 0 4 93 93 ASN .702 1.214 .992 4 4 8 94 94 GLU .613 1.268 1.030 4 5 9 95 95 TYR .554 .756 .695 4 8 12 96 96 GLU .446 .970 .782 4 5 9 97 97 ARG .314 1.585 1.279 4 7 11 98 98 VAL .334 .354 .342 4 3 7 99 99 THR .493 1.027 .769 4 3 7 100 100 VAL .223 .143 .193 4 3 7 101 101 GLY .136 .000 .136 4 0 4 102 102 ILE .119 .092 .107 4 4 8 103 103 VAL .084 .228 .162 4 3 7 104 104 ARG .195 .405 .344 4 7 11 105 105 GLU .369 .896 .712 4 5 9 106 106 ASP .581 1.566 1.181 4 4 8 107 107 ASN .582 1.124 .895 4 4 8 108 108 SER .407 .693 .520 4 2 6 109 109 GLU .441 1.608 1.234 4 5 9 110 110 LYS .529 1.170 .941 4 5 9 111 111 MET .298 .885 .661 4 4 8 112 112 ALA .367 .453 .385 4 1 5 113 113 VAL .342 .279 .316 4 3 7 114 114 LYS .504 .714 .629 4 5 9 115 115 THR .291 .205 .258 4 3 7 116 116 TYR .231 1.038 .858 4 8 12 117 117 MET .318 1.466 1.061 4 4 8 118 118 TRP .305 .378 .359 4 10 14 119 119 ILE .398 .627 .525 4 4 8 120 120 ASN .789 .488 .656 4 4 8 121 121 LYS .622 1.010 .860 4 5 9 122 122 ALA .634 1.067 .741 4 1 5 123 123 ASP .551 1.302 1.000 4 4 8 124 124 PRO .912 .748 .845 4 3 7 125 125 ASP 1.159 1.122 1.141 4 4 8 126 126 MET 1.776 .859 1.395 4 4 8 127 127 PHE 2.184 3.594 3.155 4 7 11 128 128 GLY 1.722 .000 1.722 4 0 4 129 129 GLU 2.433 5.038 4.090 4 5 9 130 130 TRP 2.338 1.603 1.843 4 10 14 131 131 ASN 2.642 3.325 3.003 4 4 8 132 132 PHE 3.797 4.886 4.521 4 7 11 133 133 GLU 4.072 4.632 4.392 4 5 9 134 134 GLU 5.101 5.477 5.313 4 5 9 135 135 TRP 5.965 7.347 6.980 4 10 14 136 136 LYS 6.143 5.442 5.764 4 5 9 137 137 ARG 6.911 9.291 8.503 4 7 11 138 138 LEU 8.272 8.290 8.281 4 4 8 139 139 HIS 8.694 9.089 8.933 4 6 10 140 140 LYS 8.964 8.700 8.818 4 5 9 141 141 LYS 10.185 9.983 10.073 4 5 9 142 142 LYS 11.708 13.138 12.522 4 5 9 143 143 PHE 11.891 11.970 11.941 4 7 11 144 144 ILE 11.997 10.757 11.394 4 4 8 145 145 GLU 13.511 11.785 12.581 4 5 9 146 146 THR 14.757 14.902 14.819 4 3 7 147 147 PHE 14.419 14.069 14.197 4 7 11 148 148 LYS 15.122 15.395 15.274 4 5 9 149 149 LYS 17.085 17.969 17.582 4 5 9 150 150 ILE 16.946 16.372 16.661 4 4 8 151 151 MET 17.173 14.670 15.971 4 4 8 152 152 GLU 19.205 18.281 18.697 4 5 9 153 153 CYS 20.018 19.529 19.857 4 2 6 154 154 LYS 19.917 18.002 18.877 4 5 9 155 155 LYS 20.732 25.689 23.614 4 5 9 156 156 LYS 21.634 18.421 19.913 4 5 9 157 157 PRO 21.777 21.985 21.867 4 3 7 158 158 GLN 22.532 19.731 21.022 4 5 9 159 159 GLY 22.518 .000 22.518 4 0 4 160 160 GLN 24.953 26.292 25.706 4 5 9 161 161 GLY 27.335 .000 27.335 4 0 4 162 162 ASN 30.345 31.306 30.829 4 4 8 163 163 ASP 31.628 30.915 31.274 4 4 8 164 164 ASP 34.783 36.681 35.745 4 4 8 165 165 ILE 37.813 36.468 37.147 4 4 8 166 166 SER 41.437 42.315 41.732 4 2 6 167 167 HIS 43.843 43.312 43.525 4 6 10 168 168 VAL 47.149 47.642 47.361 4 3 7 169 169 LEU 51.245 50.303 50.777 4 4 8 170 170 ARG 54.551 54.682 54.635 4 7 11 171 171 GLU 58.455 58.986 58.751 4 5 9 172 172 ASP 61.263 61.183 61.223 4 4 8 173 173 GLN 62.574 64.311 63.665 3 5 8 ENDMDL Model RMS deviations: 15.0265 15.8521 15.4533 691 720 1411 MODEL 11 1 1 GLY 32.832 .000 32.832 4 0 4 2 2 HIS 28.988 28.958 28.970 4 6 10 3 3 HIS 27.032 28.267 27.780 4 6 10 4 4 HIS 23.211 22.808 22.970 4 6 10 5 5 HIS 20.369 21.412 21.001 4 6 10 6 6 HIS 17.503 19.126 18.494 4 6 10 7 7 HIS 14.461 14.124 14.260 4 6 10 8 8 LEU 12.004 15.150 13.668 4 4 8 9 9 GLU 9.612 11.764 10.860 4 5 9 10 10 CYS 6.767 4.595 6.129 4 2 6 11 11 SER 5.148 5.286 5.194 4 2 6 12 12 SER 6.098 7.488 6.594 4 2 6 13 13 ASP 3.759 3.217 3.499 4 4 8 14 14 SER 4.081 6.118 4.856 4 2 6 15 15 LEU 1.868 3.480 2.793 4 4 8 16 16 GLN .739 2.345 1.816 4 5 9 17 17 LEU .663 .949 .819 4 4 8 18 18 HIS .433 .414 .421 4 6 10 19 19 ASN .312 .565 .457 4 4 8 20 20 VAL .268 .297 .281 4 3 7 21 21 PHE .268 .678 .565 4 7 11 22 22 VAL .278 1.705 1.136 4 3 7 23 23 TYR .430 1.405 1.174 4 8 12 24 24 GLY 1.134 .000 1.134 4 0 4 25 25 SER 1.067 1.344 1.166 4 2 6 26 26 PHE .945 1.058 1.019 4 7 11 27 27 GLN 1.859 2.289 2.109 4 5 9 28 28 ASP .906 1.405 1.182 4 4 8 29 29 PRO .622 .846 .727 4 3 7 30 30 ASP .537 .965 .781 4 4 8 31 31 VAL .759 1.534 1.157 4 3 7 32 32 ILE .406 .329 .370 4 4 8 33 33 ASN .688 1.137 .940 4 4 8 34 34 VAL 1.198 1.599 1.384 4 3 7 35 35 MET .979 .690 .847 4 4 8 36 36 LEU 1.124 .788 .971 4 4 8 37 37 ASP .956 1.092 1.026 4 4 8 38 38 ARG .688 3.128 2.530 4 7 11 39 39 THR .215 .610 .431 4 3 7 40 40 PRO .428 .543 .481 4 3 7 41 41 GLU .358 .676 .557 4 5 9 42 42 ILE .380 .324 .353 4 4 8 43 43 VAL .373 .363 .369 4 3 7 44 44 SER .332 .468 .382 4 2 6 45 45 ALA .241 .219 .237 4 1 5 46 46 THR .197 .218 .206 4 3 7 47 47 LEU .090 .105 .098 4 4 8 48 48 PRO .215 .119 .180 4 3 7 49 49 GLY .471 .000 .471 4 0 4 50 50 PHE .506 1.189 .996 4 7 11 51 51 GLN .523 1.253 .997 4 5 9 52 52 ARG .688 1.560 1.312 4 7 11 53 53 PHE 1.066 1.490 1.351 4 7 11 54 54 ARG 1.015 3.809 3.100 4 7 11 55 55 LEU 2.464 3.903 3.264 4 4 8 56 56 LYS 4.701 8.868 7.315 4 5 9 57 57 GLY 3.655 .000 3.655 4 0 4 58 58 ARG 1.883 3.567 3.064 4 7 11 59 59 LEU 1.226 .958 1.100 4 4 8 60 60 TYR .917 2.456 2.074 4 8 12 61 61 PRO .752 1.199 .969 4 3 7 62 62 CYS .483 .394 .455 4 2 6 63 63 ILE .398 .528 .467 4 4 8 64 64 VAL .458 .364 .420 4 3 7 65 65 PRO .686 .599 .650 4 3 7 66 66 SER .651 .822 .712 4 2 6 67 67 GLU 1.364 3.434 2.716 4 5 9 68 68 LYS .873 2.106 1.674 4 5 9 69 69 GLY .515 .000 .515 4 0 4 70 70 GLU .340 1.490 1.133 4 5 9 71 71 VAL .227 .238 .232 4 3 7 72 72 HIS .359 .353 .355 4 6 10 73 73 GLY .360 .000 .360 4 0 4 74 74 LYS .367 1.005 .788 4 5 9 75 75 VAL .315 .225 .280 4 3 7 76 76 LEU .412 .626 .530 4 4 8 77 77 MET .414 .505 .462 4 4 8 78 78 GLY .505 .000 .505 4 0 4 79 79 VAL .456 .636 .541 4 3 7 80 80 THR .437 .998 .732 4 3 7 81 81 SER .660 1.215 .885 4 2 6 82 82 ASP .781 1.821 1.401 4 4 8 83 83 GLU .596 1.044 .874 4 5 9 84 84 LEU .606 1.327 1.031 4 4 8 85 85 GLU .643 1.815 1.419 4 5 9 86 86 ASN .578 .892 .751 4 4 8 87 87 LEU .568 .611 .590 4 4 8 88 88 ASP .653 1.057 .879 4 4 8 89 89 ALA .774 .780 .775 4 1 5 90 90 VAL .721 .858 .782 4 3 7 91 91 GLU .686 .733 .712 4 5 9 92 92 GLY .635 .000 .635 4 0 4 93 93 ASN .636 1.292 1.019 4 4 8 94 94 GLU .211 .761 .584 4 5 9 95 95 TYR .156 1.100 .903 4 8 12 96 96 GLU .126 .894 .672 4 5 9 97 97 ARG .139 .618 .500 4 7 11 98 98 VAL .083 .172 .129 4 3 7 99 99 THR .250 .770 .538 4 3 7 100 100 VAL .094 .123 .107 4 3 7 101 101 GLY .103 .000 .103 4 0 4 102 102 ILE .178 .193 .186 4 4 8 103 103 VAL .178 .226 .200 4 3 7 104 104 ARG .160 .874 .704 4 7 11 105 105 GLU .427 .984 .787 4 5 9 106 106 ASP .683 1.176 .961 4 4 8 107 107 ASN 1.160 1.583 1.388 4 4 8 108 108 SER .357 .716 .506 4 2 6 109 109 GLU .217 2.049 1.534 4 5 9 110 110 LYS .338 1.346 1.028 4 5 9 111 111 MET .230 .564 .431 4 4 8 112 112 ALA .277 .177 .260 4 1 5 113 113 VAL .193 .210 .201 4 3 7 114 114 LYS .169 1.101 .828 4 5 9 115 115 THR .118 .225 .172 4 3 7 116 116 TYR .151 1.029 .845 4 8 12 117 117 MET .118 .313 .237 4 4 8 118 118 TRP .223 .490 .431 4 10 14 119 119 ILE .439 .414 .427 4 4 8 120 120 ASN .796 1.067 .941 4 4 8 121 121 LYS 1.574 1.400 1.480 4 5 9 122 122 ALA 2.433 2.513 2.449 4 1 5 123 123 ASP 2.457 2.141 2.304 4 4 8 124 124 PRO 2.848 3.239 3.021 4 3 7 125 125 ASP 2.416 3.053 2.753 4 4 8 126 126 MET 1.235 1.514 1.382 4 4 8 127 127 PHE 2.718 3.061 2.941 4 7 11 128 128 GLY 2.400 .000 2.400 4 0 4 129 129 GLU 2.159 3.640 3.071 4 5 9 130 130 TRP 4.659 5.370 5.177 4 10 14 131 131 ASN 8.660 10.282 9.506 4 4 8 132 132 PHE 10.955 10.482 10.656 4 7 11 133 133 GLU 13.885 14.182 14.050 4 5 9 134 134 GLU 15.005 15.199 15.113 4 5 9 135 135 TRP 15.749 15.793 15.780 4 10 14 136 136 LYS 17.893 18.026 17.967 4 5 9 137 137 ARG 20.540 21.109 20.904 4 7 11 138 138 LEU 21.704 20.504 21.112 4 4 8 139 139 HIS 22.599 20.853 21.568 4 6 10 140 140 LYS 25.798 25.533 25.651 4 5 9 141 141 LYS 28.771 29.258 29.042 4 5 9 142 142 LYS 30.655 29.132 29.818 4 5 9 143 143 PHE 32.396 29.158 30.375 4 7 11 144 144 ILE 34.148 31.571 32.885 4 4 8 145 145 GLU 37.430 36.418 36.871 4 5 9 146 146 THR 39.402 38.794 39.143 4 3 7 147 147 PHE 38.976 36.355 37.330 4 7 11 148 148 LYS 40.829 38.881 39.758 4 5 9 149 149 LYS 44.575 45.229 44.939 4 5 9 150 150 ILE 44.454 42.924 43.695 4 4 8 151 151 MET 43.753 38.301 41.118 4 4 8 152 152 GLU 47.352 46.161 46.694 4 5 9 153 153 CYS 50.288 50.919 50.499 4 2 6 154 154 LYS 49.369 47.978 48.601 4 5 9 155 155 LYS 47.217 48.037 47.674 4 5 9 156 156 LYS 46.919 48.700 47.917 4 5 9 157 157 PRO 45.891 44.335 45.231 4 3 7 158 158 GLN 46.285 46.008 46.131 4 5 9 159 159 GLY 48.017 .000 48.017 4 0 4 160 160 GLN 46.298 43.422 44.723 4 5 9 161 161 GLY 47.986 .000 47.986 4 0 4 162 162 ASN 49.053 48.941 48.997 4 4 8 163 163 ASP 51.127 51.022 51.075 4 4 8 164 164 ASP 52.766 52.576 52.671 4 4 8 165 165 ILE 55.665 56.335 56.001 4 4 8 166 166 SER 58.341 58.421 58.367 4 2 6 167 167 HIS 60.681 60.529 60.590 4 6 10 168 168 VAL 63.357 64.990 64.062 4 3 7 169 169 LEU 62.998 61.723 62.364 4 4 8 170 170 ARG 66.082 68.134 67.395 4 7 11 171 171 GLU 67.912 67.070 67.446 4 5 9 172 172 ASP 70.606 69.952 70.279 4 4 8 173 173 GLN 72.857 75.178 74.316 3 5 8 ENDMDL Model RMS deviations: 22.8831 23.2980 23.0958 691 720 1411 MODEL 12 1 1 GLY 30.742 .000 30.742 4 0 4 2 2 HIS 27.702 27.715 27.710 4 6 10 3 3 HIS 25.253 26.526 26.024 4 6 10 4 4 HIS 24.825 24.514 24.639 4 6 10 5 5 HIS 23.016 20.979 21.817 4 6 10 6 6 HIS 22.228 23.817 23.195 4 6 10 7 7 HIS 21.458 21.164 21.282 4 6 10 8 8 LEU 19.820 19.699 19.759 4 4 8 9 9 GLU 19.246 20.671 20.050 4 5 9 10 10 CYS 16.287 14.034 15.572 4 2 6 11 11 SER 13.761 14.539 14.025 4 2 6 12 12 SER 10.786 10.503 10.692 4 2 6 13 13 ASP 8.773 9.916 9.362 4 4 8 14 14 SER 5.853 6.297 6.005 4 2 6 15 15 LEU 3.176 4.441 3.861 4 4 8 16 16 GLN .876 1.616 1.339 4 5 9 17 17 LEU .529 1.091 .857 4 4 8 18 18 HIS .343 .398 .377 4 6 10 19 19 ASN .208 .555 .419 4 4 8 20 20 VAL .199 .194 .197 4 3 7 21 21 PHE .223 1.182 .952 4 7 11 22 22 VAL .358 .800 .589 4 3 7 23 23 TYR .707 1.473 1.270 4 8 12 24 24 GLY 1.226 .000 1.226 4 0 4 25 25 SER 1.243 1.699 1.412 4 2 6 26 26 PHE .964 1.119 1.066 4 7 11 27 27 GLN 1.270 1.798 1.585 4 5 9 28 28 ASP 1.233 1.747 1.512 4 4 8 29 29 PRO 1.260 .885 1.115 4 3 7 30 30 ASP 1.729 2.161 1.957 4 4 8 31 31 VAL 1.876 2.161 2.003 4 3 7 32 32 ILE 1.565 1.297 1.437 4 4 8 33 33 ASN 1.731 2.256 2.011 4 4 8 34 34 VAL 1.607 2.452 2.013 4 3 7 35 35 MET 1.393 1.093 1.252 4 4 8 36 36 LEU 1.343 1.432 1.388 4 4 8 37 37 ASP 1.518 1.725 1.624 4 4 8 38 38 ARG 1.429 2.318 2.040 4 7 11 39 39 THR .947 .999 .969 4 3 7 40 40 PRO .636 .563 .606 4 3 7 41 41 GLU .531 1.001 .826 4 5 9 42 42 ILE .311 .357 .335 4 4 8 43 43 VAL .343 .524 .430 4 3 7 44 44 SER .504 .882 .655 4 2 6 45 45 ALA .316 .168 .293 4 1 5 46 46 THR .244 .389 .315 4 3 7 47 47 LEU .285 .207 .249 4 4 8 48 48 PRO .279 .326 .300 4 3 7 49 49 GLY .381 .000 .381 4 0 4 50 50 PHE .257 1.143 .925 4 7 11 51 51 GLN .166 1.532 1.147 4 5 9 52 52 ARG .227 1.626 1.304 4 7 11 53 53 PHE .450 1.073 .898 4 7 11 54 54 ARG 1.111 2.459 2.072 4 7 11 55 55 LEU 2.044 1.279 1.705 4 4 8 56 56 LYS 2.571 3.176 2.923 4 5 9 57 57 GLY 3.279 .000 3.279 4 0 4 58 58 ARG 2.426 2.923 2.753 4 7 11 59 59 LEU 1.712 1.156 1.460 4 4 8 60 60 TYR 1.169 2.160 1.888 4 8 12 61 61 PRO .636 .818 .720 4 3 7 62 62 CYS .408 .583 .474 4 2 6 63 63 ILE .187 .345 .277 4 4 8 64 64 VAL .181 .172 .177 4 3 7 65 65 PRO .246 .214 .233 4 3 7 66 66 SER .427 .449 .435 4 2 6 67 67 GLU .749 1.394 1.153 4 5 9 68 68 LYS .584 1.061 .881 4 5 9 69 69 GLY .238 .000 .238 4 0 4 70 70 GLU .404 1.152 .900 4 5 9 71 71 VAL .294 .301 .297 4 3 7 72 72 HIS .236 .445 .375 4 6 10 73 73 GLY .182 .000 .182 4 0 4 74 74 LYS .231 .643 .504 4 5 9 75 75 VAL .191 .178 .185 4 3 7 76 76 LEU .455 .540 .499 4 4 8 77 77 MET .507 1.436 1.077 4 4 8 78 78 GLY .538 .000 .538 4 0 4 79 79 VAL .450 1.564 1.079 4 3 7 80 80 THR .426 .970 .712 4 3 7 81 81 SER .853 1.853 1.276 4 2 6 82 82 ASP 1.150 1.491 1.332 4 4 8 83 83 GLU .845 1.766 1.432 4 5 9 84 84 LEU .707 1.361 1.085 4 4 8 85 85 GLU .479 1.860 1.422 4 5 9 86 86 ASN .296 1.324 .960 4 4 8 87 87 LEU .265 .479 .387 4 4 8 88 88 ASP .427 .940 .730 4 4 8 89 89 ALA .448 .481 .455 4 1 5 90 90 VAL .345 1.249 .858 4 3 7 91 91 GLU .588 .708 .657 4 5 9 92 92 GLY .744 .000 .744 4 0 4 93 93 ASN .856 1.185 1.033 4 4 8 94 94 GLU 1.272 1.970 1.696 4 5 9 95 95 TYR .633 1.319 1.137 4 8 12 96 96 GLU .597 1.418 1.130 4 5 9 97 97 ARG .410 .965 .808 4 7 11 98 98 VAL .103 .247 .179 4 3 7 99 99 THR .110 .612 .409 4 3 7 100 100 VAL .137 .176 .155 4 3 7 101 101 GLY .173 .000 .173 4 0 4 102 102 ILE .098 .150 .127 4 4 8 103 103 VAL .106 .144 .124 4 3 7 104 104 ARG .177 .464 .385 4 7 11 105 105 GLU .252 1.235 .936 4 5 9 106 106 ASP .623 1.283 1.008 4 4 8 107 107 ASN .733 .945 .846 4 4 8 108 108 SER .429 1.436 .900 4 2 6 109 109 GLU .592 1.779 1.383 4 5 9 110 110 LYS .421 1.541 1.183 4 5 9 111 111 MET .239 1.269 .913 4 4 8 112 112 ALA .317 .246 .304 4 1 5 113 113 VAL .122 .133 .127 4 3 7 114 114 LYS .144 .619 .471 4 5 9 115 115 THR .092 .182 .138 4 3 7 116 116 TYR .156 1.057 .868 4 8 12 117 117 MET .188 .635 .468 4 4 8 118 118 TRP .305 .216 .245 4 10 14 119 119 ILE .457 1.602 1.178 4 4 8 120 120 ASN .566 .766 .673 4 4 8 121 121 LYS .507 .771 .667 4 5 9 122 122 ALA .624 .655 .631 4 1 5 123 123 ASP .878 1.487 1.221 4 4 8 124 124 PRO 1.458 1.503 1.478 4 3 7 125 125 ASP 1.344 1.478 1.413 4 4 8 126 126 MET 1.553 .778 1.228 4 4 8 127 127 PHE 1.188 1.769 1.582 4 7 11 128 128 GLY 1.196 .000 1.196 4 0 4 129 129 GLU .884 2.082 1.660 4 5 9 130 130 TRP 2.012 2.828 2.621 4 10 14 131 131 ASN 2.790 7.057 5.366 4 4 8 132 132 PHE 3.382 5.355 4.734 4 7 11 133 133 GLU 3.371 4.808 4.230 4 5 9 134 134 GLU 3.315 5.540 4.683 4 5 9 135 135 TRP 4.586 6.789 6.240 4 10 14 136 136 LYS 6.389 6.406 6.399 4 5 9 137 137 ARG 6.539 6.491 6.508 4 7 11 138 138 LEU 6.282 5.496 5.903 4 4 8 139 139 HIS 8.334 9.793 9.237 4 6 10 140 140 LYS 10.485 11.552 11.091 4 5 9 141 141 LYS 10.813 10.766 10.786 4 5 9 142 142 LYS 12.174 11.462 11.784 4 5 9 143 143 PHE 14.413 16.362 15.681 4 7 11 144 144 ILE 15.429 14.496 14.970 4 4 8 145 145 GLU 16.484 14.403 15.363 4 5 9 146 146 THR 18.980 18.984 18.982 4 3 7 147 147 PHE 20.018 21.604 21.041 4 7 11 148 148 LYS 20.603 19.203 19.837 4 5 9 149 149 LYS 23.017 20.813 21.820 4 5 9 150 150 ILE 24.923 24.091 24.510 4 4 8 151 151 MET 25.153 23.365 24.276 4 4 8 152 152 GLU 26.694 23.603 25.024 4 5 9 153 153 CYS 29.540 29.716 29.599 4 2 6 154 154 LYS 30.707 28.936 29.736 4 5 9 155 155 LYS 30.480 30.199 30.324 4 5 9 156 156 LYS 30.555 32.651 31.737 4 5 9 157 157 PRO 30.315 28.095 29.384 4 3 7 158 158 GLN 32.096 33.920 33.121 4 5 9 159 159 GLY 30.384 .000 30.384 4 0 4 160 160 GLN 27.545 25.280 26.311 4 5 9 161 161 GLY 25.316 .000 25.316 4 0 4 162 162 ASN 23.640 20.502 22.127 4 4 8 163 163 ASP 22.251 23.312 22.787 4 4 8 164 164 ASP 23.361 22.623 22.995 4 4 8 165 165 ILE 23.383 21.287 22.360 4 4 8 166 166 SER 26.895 27.409 27.067 4 2 6 167 167 HIS 28.130 27.922 28.006 4 6 10 168 168 VAL 30.843 32.591 31.604 4 3 7 169 169 LEU 32.338 30.063 31.221 4 4 8 170 170 ARG 34.104 34.874 34.596 4 7 11 171 171 GLU 37.018 35.913 36.408 4 5 9 172 172 ASP 39.478 39.648 39.563 4 4 8 173 173 GLN 41.355 41.191 41.252 3 5 8 ENDMDL Model RMS deviations: 13.1818 13.3635 13.2748 691 720 1411 MODEL 13 1 1 GLY 33.334 .000 33.334 4 0 4 2 2 HIS 32.688 35.816 34.599 4 6 10 3 3 HIS 29.438 29.760 29.632 4 6 10 4 4 HIS 27.595 28.788 28.317 4 6 10 5 5 HIS 24.749 22.807 23.603 4 6 10 6 6 HIS 22.006 23.533 22.934 4 6 10 7 7 HIS 19.558 18.762 19.084 4 6 10 8 8 LEU 17.756 20.354 19.099 4 4 8 9 9 GLU 14.505 15.546 15.092 4 5 9 10 10 CYS 12.557 14.207 13.130 4 2 6 11 11 SER 9.322 9.079 9.241 4 2 6 12 12 SER 6.553 6.913 6.675 4 2 6 13 13 ASP 5.112 7.096 6.184 4 4 8 14 14 SER 3.493 5.149 4.120 4 2 6 15 15 LEU 1.280 2.313 1.869 4 4 8 16 16 GLN .791 2.660 2.052 4 5 9 17 17 LEU .543 .981 .793 4 4 8 18 18 HIS .430 .608 .544 4 6 10 19 19 ASN .566 1.140 .900 4 4 8 20 20 VAL .393 .314 .361 4 3 7 21 21 PHE .252 .672 .557 4 7 11 22 22 VAL .384 .543 .459 4 3 7 23 23 TYR .429 1.514 1.260 4 8 12 24 24 GLY .555 .000 .555 4 0 4 25 25 SER .289 1.315 .795 4 2 6 26 26 PHE .325 1.036 .849 4 7 11 27 27 GLN .294 1.330 1.011 4 5 9 28 28 ASP .480 .914 .730 4 4 8 29 29 PRO .605 .682 .639 4 3 7 30 30 ASP .590 1.117 .893 4 4 8 31 31 VAL .404 1.389 .959 4 3 7 32 32 ILE .590 1.050 .852 4 4 8 33 33 ASN .322 1.307 .952 4 4 8 34 34 VAL .502 .661 .576 4 3 7 35 35 MET .768 .907 .840 4 4 8 36 36 LEU 1.282 1.638 1.471 4 4 8 37 37 ASP .733 1.780 1.361 4 4 8 38 38 ARG .799 2.785 2.273 4 7 11 39 39 THR .766 .928 .839 4 3 7 40 40 PRO .456 .534 .491 4 3 7 41 41 GLU .550 2.903 2.194 4 5 9 42 42 ILE .495 .823 .679 4 4 8 43 43 VAL .468 .447 .459 4 3 7 44 44 SER .369 .530 .429 4 2 6 45 45 ALA .160 .168 .162 4 1 5 46 46 THR .078 .245 .171 4 3 7 47 47 LEU .124 .274 .212 4 4 8 48 48 PRO .111 .120 .115 4 3 7 49 49 GLY .118 .000 .118 4 0 4 50 50 PHE .168 .739 .598 4 7 11 51 51 GLN .349 1.094 .848 4 5 9 52 52 ARG .470 1.627 1.329 4 7 11 53 53 PHE .770 1.049 .957 4 7 11 54 54 ARG .729 3.047 2.470 4 7 11 55 55 LEU 1.142 2.696 2.070 4 4 8 56 56 LYS 1.919 4.595 3.656 4 5 9 57 57 GLY 2.077 .000 2.077 4 0 4 58 58 ARG 1.737 1.695 1.710 4 7 11 59 59 LEU 1.061 .641 .877 4 4 8 60 60 TYR .520 1.084 .935 4 8 12 61 61 PRO .713 .793 .748 4 3 7 62 62 CYS .337 1.757 1.051 4 2 6 63 63 ILE .189 .130 .163 4 4 8 64 64 VAL .380 .713 .548 4 3 7 65 65 PRO .343 .454 .394 4 3 7 66 66 SER .305 .309 .306 4 2 6 67 67 GLU .589 2.672 2.030 4 5 9 68 68 LYS .623 1.456 1.162 4 5 9 69 69 GLY .245 .000 .245 4 0 4 70 70 GLU .177 1.287 .967 4 5 9 71 71 VAL .199 .383 .293 4 3 7 72 72 HIS .234 .310 .282 4 6 10 73 73 GLY .244 .000 .244 4 0 4 74 74 LYS .399 .880 .708 4 5 9 75 75 VAL .456 .433 .447 4 3 7 76 76 LEU .465 .467 .466 4 4 8 77 77 MET .490 1.033 .809 4 4 8 78 78 GLY .499 .000 .499 4 0 4 79 79 VAL .451 1.409 .984 4 3 7 80 80 THR .515 .986 .754 4 3 7 81 81 SER .569 .969 .727 4 2 6 82 82 ASP .639 1.860 1.391 4 4 8 83 83 GLU .440 2.594 1.956 4 5 9 84 84 LEU .394 .752 .601 4 4 8 85 85 GLU .408 1.995 1.512 4 5 9 86 86 ASN .410 1.229 .916 4 4 8 87 87 LEU .234 .255 .244 4 4 8 88 88 ASP .114 .895 .638 4 4 8 89 89 ALA .295 .376 .313 4 1 5 90 90 VAL .292 .774 .552 4 3 7 91 91 GLU .173 .661 .506 4 5 9 92 92 GLY .224 .000 .224 4 0 4 93 93 ASN .356 .681 .544 4 4 8 94 94 GLU .382 1.609 1.226 4 5 9 95 95 TYR .183 1.149 .944 4 8 12 96 96 GLU .169 2.070 1.547 4 5 9 97 97 ARG .277 .444 .392 4 7 11 98 98 VAL .278 .300 .288 4 3 7 99 99 THR .316 .733 .536 4 3 7 100 100 VAL .281 .221 .257 4 3 7 101 101 GLY .287 .000 .287 4 0 4 102 102 ILE .254 .261 .258 4 4 8 103 103 VAL .167 .117 .148 4 3 7 104 104 ARG .183 .631 .515 4 7 11 105 105 GLU .143 .876 .660 4 5 9 106 106 ASP .519 .965 .775 4 4 8 107 107 ASN 1.008 .955 .982 4 4 8 108 108 SER .779 1.974 1.305 4 2 6 109 109 GLU .486 1.926 1.472 4 5 9 110 110 LYS .340 .836 .663 4 5 9 111 111 MET .249 1.371 .985 4 4 8 112 112 ALA .223 .224 .223 4 1 5 113 113 VAL .200 .206 .203 4 3 7 114 114 LYS .205 .698 .538 4 5 9 115 115 THR .228 .188 .212 4 3 7 116 116 TYR .262 .705 .595 4 8 12 117 117 MET .190 .323 .265 4 4 8 118 118 TRP .271 .340 .322 4 10 14 119 119 ILE .294 .434 .371 4 4 8 120 120 ASN 1.135 1.087 1.111 4 4 8 121 121 LYS 1.136 1.194 1.168 4 5 9 122 122 ALA .913 1.302 1.003 4 1 5 123 123 ASP .764 .987 .882 4 4 8 124 124 PRO 1.466 1.804 1.619 4 3 7 125 125 ASP .949 1.384 1.186 4 4 8 126 126 MET 1.179 1.014 1.100 4 4 8 127 127 PHE .630 1.960 1.609 4 7 11 128 128 GLY 1.270 .000 1.270 4 0 4 129 129 GLU 3.194 5.889 4.879 4 5 9 130 130 TRP 2.797 1.624 2.030 4 10 14 131 131 ASN 3.198 4.619 3.972 4 4 8 132 132 PHE 2.943 4.261 3.834 4 7 11 133 133 GLU 4.922 5.084 5.013 4 5 9 134 134 GLU 5.608 5.712 5.666 4 5 9 135 135 TRP 5.169 6.210 5.931 4 10 14 136 136 LYS 5.564 6.167 5.906 4 5 9 137 137 ARG 7.431 8.275 7.978 4 7 11 138 138 LEU 7.489 7.721 7.606 4 4 8 139 139 HIS 6.669 6.016 6.285 4 6 10 140 140 LYS 7.701 9.431 8.705 4 5 9 141 141 LYS 9.087 9.753 9.463 4 5 9 142 142 LYS 8.888 8.293 8.562 4 5 9 143 143 PHE 9.119 6.907 7.785 4 7 11 144 144 ILE 10.749 10.776 10.762 4 4 8 145 145 GLU 11.645 11.519 11.575 4 5 9 146 146 THR 11.541 10.499 11.106 4 3 7 147 147 PHE 12.572 12.618 12.601 4 7 11 148 148 LYS 14.445 15.495 15.037 4 5 9 149 149 LYS 15.224 14.234 14.682 4 5 9 150 150 ILE 15.145 13.278 14.242 4 4 8 151 151 MET 16.816 16.707 16.762 4 4 8 152 152 GLU 18.447 19.225 18.883 4 5 9 153 153 CYS 18.286 17.122 17.906 4 2 6 154 154 LYS 19.496 16.955 18.128 4 5 9 155 155 LYS 21.677 19.793 20.652 4 5 9 156 156 LYS 25.448 24.340 24.839 4 5 9 157 157 PRO 29.494 29.835 29.640 4 3 7 158 158 GLN 29.940 27.467 28.592 4 5 9 159 159 GLY 30.410 .000 30.410 4 0 4 160 160 GLN 29.126 25.189 27.010 4 5 9 161 161 GLY 30.535 .000 30.535 4 0 4 162 162 ASN 29.065 29.877 29.474 4 4 8 163 163 ASP 25.918 25.188 25.556 4 4 8 164 164 ASP 27.327 28.416 27.877 4 4 8 165 165 ILE 27.333 25.806 26.581 4 4 8 166 166 SER 29.672 29.097 29.481 4 2 6 167 167 HIS 31.528 33.793 32.906 4 6 10 168 168 VAL 33.706 33.389 33.571 4 3 7 169 169 LEU 35.529 36.998 36.271 4 4 8 170 170 ARG 37.474 35.018 35.931 4 7 11 171 171 GLU 38.126 38.678 38.433 4 5 9 172 172 ASP 39.228 37.906 38.573 4 4 8 173 173 GLN 39.817 40.538 40.269 3 5 8 ENDMDL Model RMS deviations: 12.6862 12.8793 12.7851 691 720 1411 MODEL 14 1 1 GLY 28.096 .000 28.096 4 0 4 2 2 HIS 25.953 25.737 25.824 4 6 10 3 3 HIS 22.435 22.574 22.518 4 6 10 4 4 HIS 19.585 20.211 19.963 4 6 10 5 5 HIS 18.913 21.025 20.207 4 6 10 6 6 HIS 16.494 14.912 15.564 4 6 10 7 7 HIS 15.530 16.798 16.303 4 6 10 8 8 LEU 13.068 12.791 12.930 4 4 8 9 9 GLU 11.781 13.318 12.658 4 5 9 10 10 CYS 8.808 7.368 8.356 4 2 6 11 11 SER 9.505 12.085 10.436 4 2 6 12 12 SER 7.149 8.153 7.498 4 2 6 13 13 ASP 4.873 3.729 4.339 4 4 8 14 14 SER 3.200 4.992 3.890 4 2 6 15 15 LEU 2.095 2.915 2.538 4 4 8 16 16 GLN .802 2.133 1.677 4 5 9 17 17 LEU .535 .963 .779 4 4 8 18 18 HIS .431 .451 .443 4 6 10 19 19 ASN .353 1.466 1.066 4 4 8 20 20 VAL .327 .491 .405 4 3 7 21 21 PHE .331 .698 .592 4 7 11 22 22 VAL .454 .817 .635 4 3 7 23 23 TYR .668 .888 .821 4 8 12 24 24 GLY .402 .000 .402 4 0 4 25 25 SER .424 1.196 .772 4 2 6 26 26 PHE .338 1.208 .985 4 7 11 27 27 GLN .419 2.139 1.618 4 5 9 28 28 ASP .422 .939 .728 4 4 8 29 29 PRO .329 .654 .496 4 3 7 30 30 ASP .175 .863 .623 4 4 8 31 31 VAL .227 1.047 .706 4 3 7 32 32 ILE .337 .420 .381 4 4 8 33 33 ASN .333 .597 .484 4 4 8 34 34 VAL .274 .408 .338 4 3 7 35 35 MET .296 .256 .277 4 4 8 36 36 LEU .357 .977 .736 4 4 8 37 37 ASP .412 1.067 .809 4 4 8 38 38 ARG .491 4.982 3.985 4 7 11 39 39 THR .312 .899 .634 4 3 7 40 40 PRO .306 .474 .387 4 3 7 41 41 GLU .120 2.051 1.531 4 5 9 42 42 ILE .207 .838 .610 4 4 8 43 43 VAL .214 .447 .334 4 3 7 44 44 SER .170 .410 .274 4 2 6 45 45 ALA .119 .183 .134 4 1 5 46 46 THR .085 .103 .093 4 3 7 47 47 LEU .187 .285 .241 4 4 8 48 48 PRO .228 .271 .247 4 3 7 49 49 GLY .371 .000 .371 4 0 4 50 50 PHE .415 .789 .678 4 7 11 51 51 GLN .605 1.963 1.518 4 5 9 52 52 ARG .464 1.756 1.428 4 7 11 53 53 PHE 1.089 1.876 1.634 4 7 11 54 54 ARG .760 2.665 2.175 4 7 11 55 55 LEU 2.176 4.805 3.730 4 4 8 56 56 LYS 3.311 6.713 5.469 4 5 9 57 57 GLY 4.506 .000 4.506 4 0 4 58 58 ARG 2.833 1.980 2.327 4 7 11 59 59 LEU 1.442 .993 1.238 4 4 8 60 60 TYR .664 2.268 1.891 4 8 12 61 61 PRO .464 .742 .599 4 3 7 62 62 CYS .464 .299 .416 4 2 6 63 63 ILE .377 .294 .338 4 4 8 64 64 VAL .427 .593 .505 4 3 7 65 65 PRO .535 .264 .440 4 3 7 66 66 SER .629 .514 .593 4 2 6 67 67 GLU 1.294 3.062 2.440 4 5 9 68 68 LYS 1.195 2.897 2.301 4 5 9 69 69 GLY .516 .000 .516 4 0 4 70 70 GLU .345 1.164 .898 4 5 9 71 71 VAL .296 .371 .330 4 3 7 72 72 HIS .243 .159 .197 4 6 10 73 73 GLY .231 .000 .231 4 0 4 74 74 LYS .185 .563 .438 4 5 9 75 75 VAL .191 .241 .214 4 3 7 76 76 LEU .195 .327 .269 4 4 8 77 77 MET .232 .614 .464 4 4 8 78 78 GLY .444 .000 .444 4 0 4 79 79 VAL .409 .576 .488 4 3 7 80 80 THR .344 .713 .535 4 3 7 81 81 SER .291 .703 .471 4 2 6 82 82 ASP .436 1.501 1.105 4 4 8 83 83 GLU .393 1.343 1.035 4 5 9 84 84 LEU .283 .662 .509 4 4 8 85 85 GLU .360 1.354 1.037 4 5 9 86 86 ASN .336 .798 .612 4 4 8 87 87 LEU .422 .229 .340 4 4 8 88 88 ASP .428 2.326 1.673 4 4 8 89 89 ALA .464 .436 .459 4 1 5 90 90 VAL .448 1.336 .938 4 3 7 91 91 GLU .392 .659 .556 4 5 9 92 92 GLY .370 .000 .370 4 0 4 93 93 ASN .425 1.738 1.265 4 4 8 94 94 GLU .358 .662 .548 4 5 9 95 95 TYR .332 1.191 .991 4 8 12 96 96 GLU .271 1.686 1.269 4 5 9 97 97 ARG .313 1.160 .944 4 7 11 98 98 VAL .303 .212 .268 4 3 7 99 99 THR .316 1.553 1.044 4 3 7 100 100 VAL .268 .333 .298 4 3 7 101 101 GLY .329 .000 .329 4 0 4 102 102 ILE .282 .335 .310 4 4 8 103 103 VAL .095 .122 .108 4 3 7 104 104 ARG .149 .990 .795 4 7 11 105 105 GLU .151 1.224 .918 4 5 9 106 106 ASP .423 1.378 1.019 4 4 8 107 107 ASN .783 1.607 1.264 4 4 8 108 108 SER .577 .674 .611 4 2 6 109 109 GLU .415 3.380 2.535 4 5 9 110 110 LYS .241 1.291 .976 4 5 9 111 111 MET .365 .777 .607 4 4 8 112 112 ALA .586 .715 .614 4 1 5 113 113 VAL .349 .205 .296 4 3 7 114 114 LYS .240 .622 .491 4 5 9 115 115 THR .248 .336 .289 4 3 7 116 116 TYR .450 .933 .805 4 8 12 117 117 MET .362 .442 .404 4 4 8 118 118 TRP .463 .665 .614 4 10 14 119 119 ILE .296 .426 .367 4 4 8 120 120 ASN 1.236 .737 1.018 4 4 8 121 121 LYS .673 .871 .789 4 5 9 122 122 ALA 1.063 .901 1.032 4 1 5 123 123 ASP .733 1.469 1.161 4 4 8 124 124 PRO .744 .825 .779 4 3 7 125 125 ASP 1.068 1.871 1.523 4 4 8 126 126 MET 1.101 1.197 1.150 4 4 8 127 127 PHE 2.243 2.456 2.380 4 7 11 128 128 GLY 2.039 .000 2.039 4 0 4 129 129 GLU 1.866 3.877 3.146 4 5 9 130 130 TRP 1.694 3.775 3.316 4 10 14 131 131 ASN 3.315 3.252 3.284 4 4 8 132 132 PHE 4.318 6.378 5.715 4 7 11 133 133 GLU 4.954 5.666 5.361 4 5 9 134 134 GLU 5.618 4.411 4.984 4 5 9 135 135 TRP 7.854 10.374 9.721 4 10 14 136 136 LYS 9.122 7.281 8.151 4 5 9 137 137 ARG 10.047 7.103 8.295 4 7 11 138 138 LEU 11.272 8.896 10.154 4 4 8 139 139 HIS 12.966 13.292 13.163 4 6 10 140 140 LYS 14.640 14.258 14.429 4 5 9 141 141 LYS 15.975 14.739 15.300 4 5 9 142 142 LYS 18.202 18.264 18.236 4 5 9 143 143 PHE 19.895 18.345 18.923 4 7 11 144 144 ILE 20.077 18.020 19.076 4 4 8 145 145 GLU 22.043 20.198 21.038 4 5 9 146 146 THR 24.560 24.550 24.556 4 3 7 147 147 PHE 24.652 23.655 24.023 4 7 11 148 148 LYS 25.177 22.533 23.744 4 5 9 149 149 LYS 28.571 28.002 28.256 4 5 9 150 150 ILE 29.586 28.886 29.238 4 4 8 151 151 MET 29.033 24.880 27.036 4 4 8 152 152 GLU 31.414 28.694 29.933 4 5 9 153 153 CYS 34.152 34.746 34.351 4 2 6 154 154 LYS 34.134 31.657 32.781 4 5 9 155 155 LYS 33.982 31.161 32.445 4 5 9 156 156 LYS 32.467 32.696 32.594 4 5 9 157 157 PRO 31.535 33.935 32.585 4 3 7 158 158 GLN 31.025 33.986 32.703 4 5 9 159 159 GLY 27.285 .000 27.285 4 0 4 160 160 GLN 26.741 27.072 26.926 4 5 9 161 161 GLY 25.535 .000 25.535 4 0 4 162 162 ASN 23.074 21.160 22.138 4 4 8 163 163 ASP 21.960 23.574 22.781 4 4 8 164 164 ASP 21.720 20.127 20.939 4 4 8 165 165 ILE 21.704 20.742 21.228 4 4 8 166 166 SER 24.911 23.688 24.510 4 2 6 167 167 HIS 26.901 26.321 26.554 4 6 10 168 168 VAL 29.447 29.659 29.538 4 3 7 169 169 LEU 31.643 32.214 31.930 4 4 8 170 170 ARG 34.923 36.142 35.704 4 7 11 171 171 GLU 38.688 40.191 39.530 4 5 9 172 172 ASP 41.544 39.394 40.483 4 4 8 173 173 GLN 43.828 46.019 45.210 3 5 8 ENDMDL Model RMS deviations: 13.5282 13.8460 13.6913 691 720 1411 MODEL 15 1 1 GLY 26.324 .000 26.324 4 0 4 2 2 HIS 25.061 26.326 25.827 4 6 10 3 3 HIS 22.444 23.439 23.046 4 6 10 4 4 HIS 19.237 21.518 20.636 4 6 10 5 5 HIS 15.968 15.865 15.906 4 6 10 6 6 HIS 13.457 15.815 14.916 4 6 10 7 7 HIS 10.200 9.242 9.636 4 6 10 8 8 LEU 7.521 8.993 8.290 4 4 8 9 9 GLU 6.831 8.757 7.959 4 5 9 10 10 CYS 4.799 6.380 5.378 4 2 6 11 11 SER 4.522 5.119 4.729 4 2 6 12 12 SER 4.284 4.335 4.301 4 2 6 13 13 ASP 4.332 6.970 5.803 4 4 8 14 14 SER 3.468 5.557 4.279 4 2 6 15 15 LEU 3.273 5.605 4.589 4 4 8 16 16 GLN .700 2.143 1.664 4 5 9 17 17 LEU .324 .960 .716 4 4 8 18 18 HIS .222 .135 .175 4 6 10 19 19 ASN .221 .821 .601 4 4 8 20 20 VAL .271 .252 .263 4 3 7 21 21 PHE .343 .680 .581 4 7 11 22 22 VAL .483 .691 .582 4 3 7 23 23 TYR .696 1.168 1.035 4 8 12 24 24 GLY .962 .000 .962 4 0 4 25 25 SER .858 1.450 1.092 4 2 6 26 26 PHE .441 1.184 .981 4 7 11 27 27 GLN .753 1.892 1.497 4 5 9 28 28 ASP .493 .781 .653 4 4 8 29 29 PRO .529 .531 .530 4 3 7 30 30 ASP .575 1.017 .826 4 4 8 31 31 VAL .654 1.192 .924 4 3 7 32 32 ILE .529 .570 .550 4 4 8 33 33 ASN .475 .434 .455 4 4 8 34 34 VAL .843 1.032 .929 4 3 7 35 35 MET .671 .466 .578 4 4 8 36 36 LEU .514 .587 .552 4 4 8 37 37 ASP .590 .741 .670 4 4 8 38 38 ARG .816 1.693 1.437 4 7 11 39 39 THR .533 .619 .572 4 3 7 40 40 PRO .360 .624 .491 4 3 7 41 41 GLU .203 .960 .728 4 5 9 42 42 ILE .417 .549 .488 4 4 8 43 43 VAL .376 .280 .338 4 3 7 44 44 SER .400 .551 .456 4 2 6 45 45 ALA .282 .288 .283 4 1 5 46 46 THR .274 .581 .433 4 3 7 47 47 LEU .293 .337 .315 4 4 8 48 48 PRO .578 .544 .564 4 3 7 49 49 GLY .730 .000 .730 4 0 4 50 50 PHE .402 1.223 1.005 4 7 11 51 51 GLN .268 1.463 1.105 4 5 9 52 52 ARG .588 1.797 1.477 4 7 11 53 53 PHE .636 1.087 .948 4 7 11 54 54 ARG .549 4.822 3.861 4 7 11 55 55 LEU 1.276 1.805 1.563 4 4 8 56 56 LYS 2.576 1.909 2.231 4 5 9 57 57 GLY 1.476 .000 1.476 4 0 4 58 58 ARG 1.538 1.743 1.671 4 7 11 59 59 LEU .762 .702 .733 4 4 8 60 60 TYR .485 1.548 1.295 4 8 12 61 61 PRO .740 .529 .658 4 3 7 62 62 CYS .202 .231 .212 4 2 6 63 63 ILE .153 .198 .177 4 4 8 64 64 VAL .188 .197 .192 4 3 7 65 65 PRO .377 .413 .393 4 3 7 66 66 SER .956 1.207 1.046 4 2 6 67 67 GLU 1.707 2.372 2.103 4 5 9 68 68 LYS 1.952 4.289 3.451 4 5 9 69 69 GLY 1.153 .000 1.153 4 0 4 70 70 GLU .421 1.164 .912 4 5 9 71 71 VAL .178 .363 .273 4 3 7 72 72 HIS .211 .395 .334 4 6 10 73 73 GLY .350 .000 .350 4 0 4 74 74 LYS .310 1.101 .847 4 5 9 75 75 VAL .296 .224 .268 4 3 7 76 76 LEU .228 .444 .353 4 4 8 77 77 MET .240 .952 .694 4 4 8 78 78 GLY .160 .000 .160 4 0 4 79 79 VAL .306 1.334 .903 4 3 7 80 80 THR .360 .764 .569 4 3 7 81 81 SER .407 1.461 .907 4 2 6 82 82 ASP .485 1.421 1.062 4 4 8 83 83 GLU .435 1.555 1.195 4 5 9 84 84 LEU .345 1.264 .927 4 4 8 85 85 GLU .409 1.079 .849 4 5 9 86 86 ASN .453 .984 .766 4 4 8 87 87 LEU .262 .242 .252 4 4 8 88 88 ASP .326 .769 .591 4 4 8 89 89 ALA .342 .405 .356 4 1 5 90 90 VAL .264 .588 .434 4 3 7 91 91 GLU .363 .710 .582 4 5 9 92 92 GLY .563 .000 .563 4 0 4 93 93 ASN .649 1.181 .953 4 4 8 94 94 GLU .569 1.612 1.260 4 5 9 95 95 TYR .476 .692 .629 4 8 12 96 96 GLU .529 1.220 .975 4 5 9 97 97 ARG .435 .639 .573 4 7 11 98 98 VAL .442 .364 .411 4 3 7 99 99 THR .355 .782 .578 4 3 7 100 100 VAL .301 .449 .372 4 3 7 101 101 GLY .333 .000 .333 4 0 4 102 102 ILE .322 .393 .359 4 4 8 103 103 VAL .319 .417 .364 4 3 7 104 104 ARG .603 1.177 1.007 4 7 11 105 105 GLU .716 .933 .843 4 5 9 106 106 ASP .653 1.365 1.070 4 4 8 107 107 ASN 1.337 1.677 1.516 4 4 8 108 108 SER 1.291 1.054 1.217 4 2 6 109 109 GLU .785 1.413 1.176 4 5 9 110 110 LYS .646 1.715 1.349 4 5 9 111 111 MET .390 .536 .469 4 4 8 112 112 ALA .502 .374 .479 4 1 5 113 113 VAL .378 .426 .399 4 3 7 114 114 LYS .355 .730 .593 4 5 9 115 115 THR .340 .253 .306 4 3 7 116 116 TYR .347 1.048 .879 4 8 12 117 117 MET .357 .430 .395 4 4 8 118 118 TRP .443 .519 .498 4 10 14 119 119 ILE .668 .764 .718 4 4 8 120 120 ASN 1.009 1.056 1.033 4 4 8 121 121 LYS .946 1.232 1.114 4 5 9 122 122 ALA 1.424 1.856 1.520 4 1 5 123 123 ASP 1.182 1.302 1.244 4 4 8 124 124 PRO .802 .917 .853 4 3 7 125 125 ASP .676 1.207 .978 4 4 8 126 126 MET 1.113 1.154 1.134 4 4 8 127 127 PHE 1.641 3.307 2.818 4 7 11 128 128 GLY 2.036 .000 2.036 4 0 4 129 129 GLU 2.802 4.652 3.938 4 5 9 130 130 TRP 2.983 3.649 3.472 4 10 14 131 131 ASN 2.655 2.565 2.610 4 4 8 132 132 PHE 3.926 6.863 5.965 4 7 11 133 133 GLU 4.161 7.285 6.097 4 5 9 134 134 GLU 2.668 2.428 2.538 4 5 9 135 135 TRP 2.202 3.642 3.295 4 10 14 136 136 LYS 3.877 5.795 5.034 4 5 9 137 137 ARG 4.454 5.886 5.409 4 7 11 138 138 LEU 3.331 3.621 3.479 4 4 8 139 139 HIS 3.592 4.994 4.486 4 6 10 140 140 LYS 4.896 7.046 6.183 4 5 9 141 141 LYS 5.121 5.195 5.162 4 5 9 142 142 LYS 5.301 5.696 5.524 4 5 9 143 143 PHE 6.762 8.281 7.763 4 7 11 144 144 ILE 7.685 7.598 7.642 4 4 8 145 145 GLU 8.267 7.969 8.103 4 5 9 146 146 THR 9.281 8.924 9.130 4 3 7 147 147 PHE 10.533 11.119 10.910 4 7 11 148 148 LYS 11.222 11.822 11.559 4 5 9 149 149 LYS 12.059 12.441 12.273 4 5 9 150 150 ILE 13.363 12.658 13.015 4 4 8 151 151 MET 14.480 14.339 14.410 4 4 8 152 152 GLU 15.103 13.446 14.206 4 5 9 153 153 CYS 15.973 15.245 15.734 4 2 6 154 154 LYS 17.672 17.189 17.405 4 5 9 155 155 LYS 18.621 18.964 18.812 4 5 9 156 156 LYS 18.644 16.795 17.641 4 5 9 157 157 PRO 20.224 22.616 21.282 4 3 7 158 158 GLN 19.328 16.546 17.836 4 5 9 159 159 GLY 19.675 .000 19.675 4 0 4 160 160 GLN 19.413 17.931 18.604 4 5 9 161 161 GLY 22.538 .000 22.538 4 0 4 162 162 ASN 25.267 26.644 25.965 4 4 8 163 163 ASP 27.804 29.623 28.728 4 4 8 164 164 ASP 29.675 28.937 29.308 4 4 8 165 165 ILE 32.524 34.350 33.449 4 4 8 166 166 SER 34.818 32.953 34.208 4 2 6 167 167 HIS 37.161 39.830 38.785 4 6 10 168 168 VAL 39.305 38.986 39.168 4 3 7 169 169 LEU 40.925 40.043 40.487 4 4 8 170 170 ARG 43.250 45.415 44.640 4 7 11 171 171 GLU 44.870 44.800 44.831 4 5 9 172 172 ASP 47.546 47.290 47.418 4 4 8 173 173 GLN 50.421 49.368 49.765 3 5 8 ENDMDL Model RMS deviations: 12.0292 12.7129 12.3828 691 720 1411 MODEL 16 1 1 GLY 43.571 .000 43.571 4 0 4 2 2 HIS 40.306 41.973 41.315 4 6 10 3 3 HIS 36.390 38.333 37.568 4 6 10 4 4 HIS 33.023 35.028 34.240 4 6 10 5 5 HIS 29.307 30.062 29.762 4 6 10 6 6 HIS 25.847 26.017 25.949 4 6 10 7 7 HIS 22.124 22.116 22.119 4 6 10 8 8 LEU 19.068 20.128 19.605 4 4 8 9 9 GLU 17.337 17.616 17.492 4 5 9 10 10 CYS 13.929 15.769 14.568 4 2 6 11 11 SER 11.950 12.212 12.038 4 2 6 12 12 SER 9.194 8.519 8.975 4 2 6 13 13 ASP 7.453 10.280 8.978 4 4 8 14 14 SER 4.346 3.132 3.983 4 2 6 15 15 LEU 3.265 5.824 4.721 4 4 8 16 16 GLN .998 2.380 1.895 4 5 9 17 17 LEU .477 .966 .762 4 4 8 18 18 HIS .197 .518 .420 4 6 10 19 19 ASN .105 .625 .448 4 4 8 20 20 VAL .168 .243 .204 4 3 7 21 21 PHE .233 1.197 .965 4 7 11 22 22 VAL .339 .555 .445 4 3 7 23 23 TYR .817 .917 .885 4 8 12 24 24 GLY 1.397 .000 1.397 4 0 4 25 25 SER 1.544 1.753 1.617 4 2 6 26 26 PHE .718 1.966 1.627 4 7 11 27 27 GLN .683 2.562 1.963 4 5 9 28 28 ASP .602 1.063 .864 4 4 8 29 29 PRO .394 .500 .443 4 3 7 30 30 ASP .363 .953 .721 4 4 8 31 31 VAL .302 1.031 .712 4 3 7 32 32 ILE .217 .367 .302 4 4 8 33 33 ASN .199 .454 .350 4 4 8 34 34 VAL .149 .446 .313 4 3 7 35 35 MET .214 .474 .368 4 4 8 36 36 LEU .718 .850 .787 4 4 8 37 37 ASP .564 1.603 1.202 4 4 8 38 38 ARG .445 3.261 2.615 4 7 11 39 39 THR .375 .638 .505 4 3 7 40 40 PRO .406 .490 .444 4 3 7 41 41 GLU .396 1.239 .961 4 5 9 42 42 ILE .453 .458 .456 4 4 8 43 43 VAL .479 .510 .492 4 3 7 44 44 SER .422 .577 .480 4 2 6 45 45 ALA .352 .303 .343 4 1 5 46 46 THR .273 .388 .327 4 3 7 47 47 LEU .334 .232 .287 4 4 8 48 48 PRO .405 .503 .450 4 3 7 49 49 GLY .443 .000 .443 4 0 4 50 50 PHE .441 .778 .675 4 7 11 51 51 GLN .508 3.581 2.690 4 5 9 52 52 ARG .559 2.565 2.074 4 7 11 53 53 PHE .506 1.034 .880 4 7 11 54 54 ARG .698 3.327 2.687 4 7 11 55 55 LEU .672 1.708 1.298 4 4 8 56 56 LYS 1.577 3.293 2.670 4 5 9 57 57 GLY 1.522 .000 1.522 4 0 4 58 58 ARG 1.384 3.130 2.633 4 7 11 59 59 LEU 1.050 1.026 1.038 4 4 8 60 60 TYR .973 2.130 1.828 4 8 12 61 61 PRO .699 .938 .810 4 3 7 62 62 CYS .286 .611 .423 4 2 6 63 63 ILE .181 .208 .195 4 4 8 64 64 VAL .330 .346 .337 4 3 7 65 65 PRO .386 .427 .404 4 3 7 66 66 SER .876 .862 .871 4 2 6 67 67 GLU .824 1.510 1.253 4 5 9 68 68 LYS .800 2.600 2.010 4 5 9 69 69 GLY .470 .000 .470 4 0 4 70 70 GLU .417 1.274 .989 4 5 9 71 71 VAL .378 .579 .475 4 3 7 72 72 HIS .421 .283 .345 4 6 10 73 73 GLY .394 .000 .394 4 0 4 74 74 LYS .300 .874 .682 4 5 9 75 75 VAL .273 .222 .253 4 3 7 76 76 LEU .301 .251 .278 4 4 8 77 77 MET .269 .627 .482 4 4 8 78 78 GLY .238 .000 .238 4 0 4 79 79 VAL .311 .607 .462 4 3 7 80 80 THR .523 1.369 .979 4 3 7 81 81 SER .707 1.209 .906 4 2 6 82 82 ASP .794 1.772 1.373 4 4 8 83 83 GLU .536 1.586 1.235 4 5 9 84 84 LEU .400 .607 .514 4 4 8 85 85 GLU .324 1.135 .873 4 5 9 86 86 ASN .333 1.247 .912 4 4 8 87 87 LEU .237 .544 .419 4 4 8 88 88 ASP .211 .839 .612 4 4 8 89 89 ALA .321 .314 .320 4 1 5 90 90 VAL .316 .604 .462 4 3 7 91 91 GLU .253 1.014 .774 4 5 9 92 92 GLY .892 .000 .892 4 0 4 93 93 ASN 1.081 3.298 2.454 4 4 8 94 94 GLU .522 1.812 1.394 4 5 9 95 95 TYR .138 .700 .577 4 8 12 96 96 GLU .167 1.960 1.465 4 5 9 97 97 ARG .216 .384 .333 4 7 11 98 98 VAL .164 .390 .284 4 3 7 99 99 THR .127 .600 .404 4 3 7 100 100 VAL .096 .169 .133 4 3 7 101 101 GLY .096 .000 .096 4 0 4 102 102 ILE .112 .153 .134 4 4 8 103 103 VAL .115 .091 .105 4 3 7 104 104 ARG .239 .976 .792 4 7 11 105 105 GLU .420 1.062 .840 4 5 9 106 106 ASP .751 1.746 1.344 4 4 8 107 107 ASN .522 .994 .794 4 4 8 108 108 SER .916 1.154 1.002 4 2 6 109 109 GLU .347 2.215 1.667 4 5 9 110 110 LYS .219 .807 .619 4 5 9 111 111 MET .207 .574 .431 4 4 8 112 112 ALA .234 .168 .223 4 1 5 113 113 VAL .181 .149 .168 4 3 7 114 114 LYS .189 1.269 .954 4 5 9 115 115 THR .074 .091 .082 4 3 7 116 116 TYR .046 .678 .555 4 8 12 117 117 MET .031 1.012 .716 4 4 8 118 118 TRP .171 .352 .312 4 10 14 119 119 ILE .418 .865 .679 4 4 8 120 120 ASN .592 .553 .573 4 4 8 121 121 LYS .836 1.332 1.138 4 5 9 122 122 ALA 1.054 1.381 1.127 4 1 5 123 123 ASP 1.114 1.578 1.366 4 4 8 124 124 PRO 1.105 1.605 1.343 4 3 7 125 125 ASP .630 1.309 1.028 4 4 8 126 126 MET .967 .580 .797 4 4 8 127 127 PHE .884 2.190 1.827 4 7 11 128 128 GLY 1.542 .000 1.542 4 0 4 129 129 GLU 2.696 4.261 3.649 4 5 9 130 130 TRP 3.725 3.627 3.655 4 10 14 131 131 ASN 5.262 6.058 5.674 4 4 8 132 132 PHE 5.748 6.162 6.015 4 7 11 133 133 GLU 3.984 4.544 4.305 4 5 9 134 134 GLU 3.860 4.072 3.979 4 5 9 135 135 TRP 5.625 8.493 7.782 4 10 14 136 136 LYS 5.096 4.949 5.015 4 5 9 137 137 ARG 3.695 3.087 3.321 4 7 11 138 138 LEU 6.026 5.899 5.963 4 4 8 139 139 HIS 7.327 9.057 8.408 4 6 10 140 140 LYS 6.078 3.214 4.708 4 5 9 141 141 LYS 7.211 8.186 7.768 4 5 9 142 142 LYS 9.127 12.273 10.986 4 5 9 143 143 PHE 7.763 7.637 7.683 4 7 11 144 144 ILE 6.677 4.943 5.875 4 4 8 145 145 GLU 8.743 10.183 9.570 4 5 9 146 146 THR 8.356 9.734 8.973 4 3 7 147 147 PHE 5.919 5.749 5.811 4 7 11 148 148 LYS 6.582 6.582 6.582 4 5 9 149 149 LYS 7.587 11.005 9.636 4 5 9 150 150 ILE 5.699 6.205 5.957 4 4 8 151 151 MET 4.813 3.519 4.216 4 4 8 152 152 GLU 6.725 9.008 8.074 4 5 9 153 153 CYS 5.990 6.962 6.330 4 2 6 154 154 LYS 4.405 3.663 4.010 4 5 9 155 155 LYS 6.021 7.095 6.639 4 5 9 156 156 LYS 5.829 8.535 7.454 4 5 9 157 157 PRO 6.638 7.831 7.174 4 3 7 158 158 GLN 5.310 5.213 5.256 4 5 9 159 159 GLY 6.615 .000 6.615 4 0 4 160 160 GLN 9.159 12.481 11.128 4 5 9 161 161 GLY 10.819 .000 10.819 4 0 4 162 162 ASN 13.501 15.899 14.749 4 4 8 163 163 ASP 16.238 16.606 16.423 4 4 8 164 164 ASP 18.544 18.722 18.633 4 4 8 165 165 ILE 21.178 21.076 21.127 4 4 8 166 166 SER 23.892 24.551 24.114 4 2 6 167 167 HIS 26.973 28.167 27.696 4 6 10 168 168 VAL 30.157 30.386 30.255 4 3 7 169 169 LEU 33.405 32.335 32.874 4 4 8 170 170 ARG 36.063 38.389 37.560 4 7 11 171 171 GLU 39.277 39.866 39.605 4 5 9 172 172 ASP 42.828 41.984 42.408 4 4 8 173 173 GLN 45.369 46.978 46.381 3 5 8 ENDMDL Model RMS deviations: 11.1111 12.2328 11.6969 691 720 1411 MODEL 17 1 1 GLY 27.609 .000 27.609 4 0 4 2 2 HIS 24.655 26.600 25.840 4 6 10 3 3 HIS 21.820 23.867 23.070 4 6 10 4 4 HIS 21.556 19.601 20.405 4 6 10 5 5 HIS 21.441 22.737 22.228 4 6 10 6 6 HIS 19.644 18.822 19.155 4 6 10 7 7 HIS 19.425 21.113 20.454 4 6 10 8 8 LEU 17.166 16.776 16.972 4 4 8 9 9 GLU 15.089 16.653 15.977 4 5 9 10 10 CYS 13.430 13.652 13.504 4 2 6 11 11 SER 11.178 11.434 11.264 4 2 6 12 12 SER 8.704 9.080 8.831 4 2 6 13 13 ASP 6.599 8.542 7.633 4 4 8 14 14 SER 4.497 3.682 4.243 4 2 6 15 15 LEU 2.229 3.920 3.189 4 4 8 16 16 GLN 1.245 4.254 3.277 4 5 9 17 17 LEU .494 .907 .730 4 4 8 18 18 HIS .244 .328 .297 4 6 10 19 19 ASN .195 .539 .405 4 4 8 20 20 VAL .246 1.897 1.255 4 3 7 21 21 PHE .149 .648 .525 4 7 11 22 22 VAL .405 .483 .440 4 3 7 23 23 TYR .410 .883 .759 4 8 12 24 24 GLY 1.256 .000 1.256 4 0 4 25 25 SER 1.210 2.125 1.575 4 2 6 26 26 PHE 2.020 1.186 1.542 4 7 11 27 27 GLN .434 2.346 1.773 4 5 9 28 28 ASP .199 .776 .566 4 4 8 29 29 PRO .220 .217 .219 4 3 7 30 30 ASP .379 .917 .702 4 4 8 31 31 VAL .442 1.063 .772 4 3 7 32 32 ILE .451 .482 .466 4 4 8 33 33 ASN .645 .930 .800 4 4 8 34 34 VAL .491 .600 .540 4 3 7 35 35 MET .501 .476 .488 4 4 8 36 36 LEU .550 .645 .599 4 4 8 37 37 ASP .516 .929 .752 4 4 8 38 38 ARG .398 1.951 1.575 4 7 11 39 39 THR .385 .205 .321 4 3 7 40 40 PRO .219 .197 .210 4 3 7 41 41 GLU .290 1.402 1.062 4 5 9 42 42 ILE .198 .234 .217 4 4 8 43 43 VAL .113 .137 .124 4 3 7 44 44 SER .084 .057 .076 4 2 6 45 45 ALA .154 .155 .154 4 1 5 46 46 THR .157 .226 .190 4 3 7 47 47 LEU .110 .126 .118 4 4 8 48 48 PRO .088 .275 .192 4 3 7 49 49 GLY .365 .000 .365 4 0 4 50 50 PHE .488 1.139 .955 4 7 11 51 51 GLN .430 2.410 1.819 4 5 9 52 52 ARG .500 2.092 1.696 4 7 11 53 53 PHE .413 1.022 .852 4 7 11 54 54 ARG .922 2.850 2.340 4 7 11 55 55 LEU 1.446 4.160 3.114 4 4 8 56 56 LYS 1.414 4.460 3.456 4 5 9 57 57 GLY 1.196 .000 1.196 4 0 4 58 58 ARG .569 1.031 .891 4 7 11 59 59 LEU .296 .531 .430 4 4 8 60 60 TYR .191 1.232 1.012 4 8 12 61 61 PRO .098 .179 .139 4 3 7 62 62 CYS .171 .219 .188 4 2 6 63 63 ILE .184 .340 .273 4 4 8 64 64 VAL .352 .502 .423 4 3 7 65 65 PRO .331 .464 .393 4 3 7 66 66 SER .889 .622 .810 4 2 6 67 67 GLU 1.410 4.063 3.171 4 5 9 68 68 LYS 1.316 2.569 2.106 4 5 9 69 69 GLY .236 .000 .236 4 0 4 70 70 GLU .267 1.570 1.184 4 5 9 71 71 VAL .301 .637 .475 4 3 7 72 72 HIS .615 .572 .590 4 6 10 73 73 GLY .385 .000 .385 4 0 4 74 74 LYS .152 .582 .445 4 5 9 75 75 VAL .123 .132 .127 4 3 7 76 76 LEU .167 .170 .169 4 4 8 77 77 MET .232 .483 .379 4 4 8 78 78 GLY .351 .000 .351 4 0 4 79 79 VAL .329 .590 .459 4 3 7 80 80 THR .339 .901 .643 4 3 7 81 81 SER .255 .524 .368 4 2 6 82 82 ASP .269 1.243 .900 4 4 8 83 83 GLU .249 3.310 2.472 4 5 9 84 84 LEU .227 1.235 .888 4 4 8 85 85 GLU .388 1.255 .970 4 5 9 86 86 ASN .383 1.506 1.099 4 4 8 87 87 LEU .288 .271 .280 4 4 8 88 88 ASP .387 .977 .743 4 4 8 89 89 ALA .460 .553 .480 4 1 5 90 90 VAL .272 1.244 .840 4 3 7 91 91 GLU .167 1.030 .776 4 5 9 92 92 GLY .178 .000 .178 4 0 4 93 93 ASN .172 .955 .686 4 4 8 94 94 GLU .194 .784 .599 4 5 9 95 95 TYR .195 1.110 .913 4 8 12 96 96 GLU .227 1.255 .947 4 5 9 97 97 ARG .380 1.051 .869 4 7 11 98 98 VAL .250 .493 .374 4 3 7 99 99 THR .223 1.427 .949 4 3 7 100 100 VAL .244 .190 .223 4 3 7 101 101 GLY .171 .000 .171 4 0 4 102 102 ILE .108 .141 .126 4 4 8 103 103 VAL .180 .266 .221 4 3 7 104 104 ARG .250 .892 .728 4 7 11 105 105 GLU .543 1.292 1.029 4 5 9 106 106 ASP .720 2.075 1.553 4 4 8 107 107 ASN .700 1.241 1.008 4 4 8 108 108 SER .573 .926 .710 4 2 6 109 109 GLU .435 2.618 1.973 4 5 9 110 110 LYS .301 1.664 1.257 4 5 9 111 111 MET .277 .580 .455 4 4 8 112 112 ALA .303 .468 .343 4 1 5 113 113 VAL .143 .235 .188 4 3 7 114 114 LYS .229 .682 .531 4 5 9 115 115 THR .200 .222 .210 4 3 7 116 116 TYR .299 1.051 .876 4 8 12 117 117 MET .258 1.280 .923 4 4 8 118 118 TRP .256 .275 .270 4 10 14 119 119 ILE .297 .471 .393 4 4 8 120 120 ASN .560 1.290 .994 4 4 8 121 121 LYS .522 .882 .744 4 5 9 122 122 ALA .489 .924 .602 4 1 5 123 123 ASP .610 1.408 1.085 4 4 8 124 124 PRO .823 1.281 1.044 4 3 7 125 125 ASP .930 1.376 1.174 4 4 8 126 126 MET .916 .617 .781 4 4 8 127 127 PHE 1.686 2.440 2.196 4 7 11 128 128 GLY 3.180 .000 3.180 4 0 4 129 129 GLU 3.064 4.990 4.244 4 5 9 130 130 TRP 3.303 9.336 8.085 4 10 14 131 131 ASN 2.822 1.519 2.266 4 4 8 132 132 PHE 4.914 10.326 8.754 4 7 11 133 133 GLU 3.679 7.736 6.266 4 5 9 134 134 GLU 3.275 6.116 5.054 4 5 9 135 135 TRP 4.890 10.565 9.304 4 10 14 136 136 LYS 3.814 6.313 5.348 4 5 9 137 137 ARG 5.202 10.200 8.720 4 7 11 138 138 LEU 8.386 9.782 9.111 4 4 8 139 139 HIS 7.847 9.975 9.183 4 6 10 140 140 LYS 6.717 6.444 6.567 4 5 9 141 141 LYS 10.224 13.630 12.234 4 5 9 142 142 LYS 11.205 14.373 13.060 4 5 9 143 143 PHE 8.588 7.722 8.048 4 7 11 144 144 ILE 9.908 9.363 9.639 4 4 8 145 145 GLU 12.915 16.150 14.800 4 5 9 146 146 THR 11.170 11.078 11.131 4 3 7 147 147 PHE 10.050 7.511 8.522 4 7 11 148 148 LYS 13.172 16.384 15.041 4 5 9 149 149 LYS 13.679 15.778 14.882 4 5 9 150 150 ILE 11.776 9.674 10.776 4 4 8 151 151 MET 14.104 13.376 13.745 4 4 8 152 152 GLU 16.491 18.655 17.726 4 5 9 153 153 CYS 14.791 13.513 14.378 4 2 6 154 154 LYS 15.437 12.275 13.770 4 5 9 155 155 LYS 18.657 21.669 20.385 4 5 9 156 156 LYS 21.316 18.699 19.905 4 5 9 157 157 PRO 24.658 23.084 23.996 4 3 7 158 158 GLN 27.056 25.951 26.448 4 5 9 159 159 GLY 29.041 .000 29.041 4 0 4 160 160 GLN 30.531 31.809 31.248 4 5 9 161 161 GLY 32.332 .000 32.332 4 0 4 162 162 ASN 34.990 37.161 36.092 4 4 8 163 163 ASP 37.199 35.140 36.184 4 4 8 164 164 ASP 39.530 39.941 39.736 4 4 8 165 165 ILE 40.758 40.000 40.381 4 4 8 166 166 SER 40.569 40.488 40.542 4 2 6 167 167 HIS 42.588 45.175 44.159 4 6 10 168 168 VAL 43.550 41.213 42.564 4 3 7 169 169 LEU 46.384 45.505 45.946 4 4 8 170 170 ARG 50.437 51.438 51.076 4 7 11 171 171 GLU 53.706 55.227 54.556 4 5 9 172 172 ASP 57.272 57.060 57.166 4 4 8 173 173 GLN 59.970 59.368 59.594 3 5 8 ENDMDL Model RMS deviations: 14.5958 15.3683 14.9950 691 720 1411 MODEL 18 1 1 GLY 23.870 .000 23.870 4 0 4 2 2 HIS 20.985 22.418 21.856 4 6 10 3 3 HIS 18.641 19.095 18.914 4 6 10 4 4 HIS 15.508 13.983 14.612 4 6 10 5 5 HIS 14.987 14.733 14.835 4 6 10 6 6 HIS 13.331 15.476 14.656 4 6 10 7 7 HIS 12.857 11.845 12.260 4 6 10 8 8 LEU 11.043 11.014 11.029 4 4 8 9 9 GLU 10.968 11.200 11.098 4 5 9 10 10 CYS 8.632 8.010 8.430 4 2 6 11 11 SER 8.986 10.288 9.440 4 2 6 12 12 SER 6.791 5.628 6.427 4 2 6 13 13 ASP 6.633 9.489 8.187 4 4 8 14 14 SER 4.460 4.154 4.360 4 2 6 15 15 LEU 3.480 5.085 4.357 4 4 8 16 16 GLN 1.675 2.405 2.112 4 5 9 17 17 LEU 1.014 1.221 1.122 4 4 8 18 18 HIS .699 .986 .883 4 6 10 19 19 ASN .636 1.229 .979 4 4 8 20 20 VAL .360 .310 .339 4 3 7 21 21 PHE .302 .660 .557 4 7 11 22 22 VAL .553 1.587 1.120 4 3 7 23 23 TYR .639 1.401 1.202 4 8 12 24 24 GLY 1.090 .000 1.090 4 0 4 25 25 SER 1.855 3.390 2.475 4 2 6 26 26 PHE .817 1.722 1.459 4 7 11 27 27 GLN 1.343 1.933 1.696 4 5 9 28 28 ASP 1.067 1.569 1.342 4 4 8 29 29 PRO .987 1.229 1.097 4 3 7 30 30 ASP 1.042 3.600 2.650 4 4 8 31 31 VAL .937 1.494 1.208 4 3 7 32 32 ILE .579 .462 .523 4 4 8 33 33 ASN .647 .985 .834 4 4 8 34 34 VAL .862 1.132 .987 4 3 7 35 35 MET .839 1.424 1.169 4 4 8 36 36 LEU .721 1.031 .889 4 4 8 37 37 ASP .631 .802 .721 4 4 8 38 38 ARG .602 1.858 1.526 4 7 11 39 39 THR .520 .594 .553 4 3 7 40 40 PRO .691 .642 .671 4 3 7 41 41 GLU .866 1.931 1.551 4 5 9 42 42 ILE .808 .694 .753 4 4 8 43 43 VAL .552 .663 .602 4 3 7 44 44 SER .417 .782 .565 4 2 6 45 45 ALA .300 .196 .283 4 1 5 46 46 THR .325 .520 .420 4 3 7 47 47 LEU .253 .130 .201 4 4 8 48 48 PRO .308 .409 .355 4 3 7 49 49 GLY .365 .000 .365 4 0 4 50 50 PHE .348 .793 .667 4 7 11 51 51 GLN .386 2.072 1.566 4 5 9 52 52 ARG .500 4.427 3.544 4 7 11 53 53 PHE .357 1.119 .918 4 7 11 54 54 ARG .513 3.298 2.649 4 7 11 55 55 LEU 1.315 2.570 2.042 4 4 8 56 56 LYS 1.819 2.715 2.359 4 5 9 57 57 GLY 2.364 .000 2.364 4 0 4 58 58 ARG 2.421 2.537 2.495 4 7 11 59 59 LEU 1.493 1.175 1.343 4 4 8 60 60 TYR .787 1.691 1.454 4 8 12 61 61 PRO .528 .826 .672 4 3 7 62 62 CYS .322 .449 .369 4 2 6 63 63 ILE .241 .594 .453 4 4 8 64 64 VAL .238 .310 .271 4 3 7 65 65 PRO .318 .346 .330 4 3 7 66 66 SER .456 .761 .575 4 2 6 67 67 GLU .494 1.556 1.205 4 5 9 68 68 LYS .605 1.632 1.282 4 5 9 69 69 GLY .471 .000 .471 4 0 4 70 70 GLU .360 1.463 1.116 4 5 9 71 71 VAL .278 .224 .256 4 3 7 72 72 HIS .501 .682 .616 4 6 10 73 73 GLY .336 .000 .336 4 0 4 74 74 LYS .243 .796 .615 4 5 9 75 75 VAL .357 .449 .399 4 3 7 76 76 LEU .496 .397 .449 4 4 8 77 77 MET .713 .973 .853 4 4 8 78 78 GLY .771 .000 .771 4 0 4 79 79 VAL .456 1.421 .992 4 3 7 80 80 THR .398 .672 .533 4 3 7 81 81 SER .909 .871 .897 4 2 6 82 82 ASP 1.190 1.406 1.303 4 4 8 83 83 GLU .859 1.620 1.336 4 5 9 84 84 LEU .697 1.430 1.125 4 4 8 85 85 GLU 1.014 2.571 2.032 4 5 9 86 86 ASN 1.026 1.654 1.376 4 4 8 87 87 LEU .594 .825 .719 4 4 8 88 88 ASP .462 .873 .698 4 4 8 89 89 ALA .973 1.064 .992 4 1 5 90 90 VAL 1.068 1.122 1.091 4 3 7 91 91 GLU .919 2.340 1.849 4 5 9 92 92 GLY 1.379 .000 1.379 4 0 4 93 93 ASN 1.334 2.058 1.734 4 4 8 94 94 GLU .355 .822 .657 4 5 9 95 95 TYR .364 .611 .541 4 8 12 96 96 GLU .497 1.321 1.039 4 5 9 97 97 ARG .237 .722 .594 4 7 11 98 98 VAL .195 .277 .233 4 3 7 99 99 THR .224 .596 .425 4 3 7 100 100 VAL .189 .229 .207 4 3 7 101 101 GLY .116 .000 .116 4 0 4 102 102 ILE .116 .164 .142 4 4 8 103 103 VAL .166 .292 .229 4 3 7 104 104 ARG .301 .629 .534 4 7 11 105 105 GLU .189 1.528 1.146 4 5 9 106 106 ASP .579 1.270 .987 4 4 8 107 107 ASN .661 .888 .783 4 4 8 108 108 SER .785 1.354 1.011 4 2 6 109 109 GLU .395 2.752 2.068 4 5 9 110 110 LYS .296 .778 .612 4 5 9 111 111 MET .111 .710 .508 4 4 8 112 112 ALA .151 .119 .146 4 1 5 113 113 VAL .167 .131 .153 4 3 7 114 114 LYS .184 .592 .458 4 5 9 115 115 THR .197 .305 .249 4 3 7 116 116 TYR .306 .765 .650 4 8 12 117 117 MET .386 .595 .502 4 4 8 118 118 TRP .447 .591 .554 4 10 14 119 119 ILE .657 .774 .718 4 4 8 120 120 ASN .864 .833 .848 4 4 8 121 121 LYS .236 .874 .670 4 5 9 122 122 ALA .563 .114 .506 4 1 5 123 123 ASP .358 1.657 1.199 4 4 8 124 124 PRO .356 .809 .594 4 3 7 125 125 ASP .715 1.132 .947 4 4 8 126 126 MET 1.043 .470 .809 4 4 8 127 127 PHE 2.000 5.324 4.415 4 7 11 128 128 GLY 3.067 .000 3.067 4 0 4 129 129 GLU 1.340 2.537 2.091 4 5 9 130 130 TRP 2.035 3.799 3.390 4 10 14 131 131 ASN 4.234 4.240 4.237 4 4 8 132 132 PHE 5.573 3.814 4.534 4 7 11 133 133 GLU 6.966 7.135 7.061 4 5 9 134 134 GLU 8.131 7.947 8.029 4 5 9 135 135 TRP 8.717 8.986 8.910 4 10 14 136 136 LYS 10.010 10.389 10.222 4 5 9 137 137 ARG 11.536 12.836 12.379 4 7 11 138 138 LEU 11.574 11.221 11.399 4 4 8 139 139 HIS 11.210 9.975 10.486 4 6 10 140 140 LYS 12.513 13.983 13.349 4 5 9 141 141 LYS 14.227 14.444 14.348 4 5 9 142 142 LYS 14.083 14.119 14.103 4 5 9 143 143 PHE 14.342 11.781 12.772 4 7 11 144 144 ILE 15.919 15.434 15.678 4 4 8 145 145 GLU 17.144 15.913 16.471 4 5 9 146 146 THR 17.524 16.310 17.014 4 3 7 147 147 PHE 18.410 16.745 17.369 4 7 11 148 148 LYS 19.759 20.158 19.981 4 5 9 149 149 LYS 20.802 21.378 21.124 4 5 9 150 150 ILE 21.168 19.567 20.383 4 4 8 151 151 MET 22.276 20.458 21.386 4 4 8 152 152 GLU 23.783 22.897 23.295 4 5 9 153 153 CYS 24.471 23.832 24.260 4 2 6 154 154 LYS 24.819 23.340 24.009 4 5 9 155 155 LYS 25.706 23.756 24.641 4 5 9 156 156 LYS 26.442 28.693 27.715 4 5 9 157 157 PRO 25.906 24.312 25.235 4 3 7 158 158 GLN 26.278 29.720 28.242 4 5 9 159 159 GLY 24.825 .000 24.825 4 0 4 160 160 GLN 24.121 26.208 25.302 4 5 9 161 161 GLY 24.804 .000 24.804 4 0 4 162 162 ASN 26.661 28.973 27.841 4 4 8 163 163 ASP 28.068 25.234 26.689 4 4 8 164 164 ASP 31.541 33.327 32.446 4 4 8 165 165 ILE 32.856 32.094 32.477 4 4 8 166 166 SER 34.140 33.794 34.025 4 2 6 167 167 HIS 35.828 35.827 35.827 4 6 10 168 168 VAL 38.556 39.088 38.785 4 3 7 169 169 LEU 40.552 41.449 41.003 4 4 8 170 170 ARG 43.976 43.645 43.766 4 7 11 171 171 GLU 47.182 50.192 48.877 4 5 9 172 172 ASP 49.287 47.187 48.249 4 4 8 173 173 GLN 51.692 54.416 53.411 3 5 8 ENDMDL Model RMS deviations: 13.4584 14.0814 13.7798 691 720 1411 MODEL 19 1 1 GLY 32.905 .000 32.905 4 0 4 2 2 HIS 29.775 28.342 28.924 4 6 10 3 3 HIS 27.580 30.070 29.100 4 6 10 4 4 HIS 24.379 24.574 24.496 4 6 10 5 5 HIS 21.280 21.799 21.593 4 6 10 6 6 HIS 18.222 19.217 18.825 4 6 10 7 7 HIS 14.815 12.229 13.324 4 6 10 8 8 LEU 14.528 17.314 15.982 4 4 8 9 9 GLU 14.347 16.565 15.618 4 5 9 10 10 CYS 12.168 11.054 11.809 4 2 6 11 11 SER 11.376 13.214 12.020 4 2 6 12 12 SER 8.697 8.203 8.536 4 2 6 13 13 ASP 6.758 8.441 7.646 4 4 8 14 14 SER 3.921 3.838 3.893 4 2 6 15 15 LEU 2.734 4.408 3.668 4 4 8 16 16 GLN .894 2.235 1.769 4 5 9 17 17 LEU .595 1.000 .823 4 4 8 18 18 HIS .137 .108 .120 4 6 10 19 19 ASN .327 1.564 1.130 4 4 8 20 20 VAL .344 .364 .353 4 3 7 21 21 PHE .341 .693 .590 4 7 11 22 22 VAL .398 1.450 .996 4 3 7 23 23 TYR .673 .697 .689 4 8 12 24 24 GLY .576 .000 .576 4 0 4 25 25 SER .899 1.034 .946 4 2 6 26 26 PHE .516 1.378 1.143 4 7 11 27 27 GLN .534 .711 .638 4 5 9 28 28 ASP .337 .733 .570 4 4 8 29 29 PRO .259 .408 .331 4 3 7 30 30 ASP .200 .817 .595 4 4 8 31 31 VAL .215 .999 .674 4 3 7 32 32 ILE .229 .350 .296 4 4 8 33 33 ASN .437 .754 .617 4 4 8 34 34 VAL .461 .690 .570 4 3 7 35 35 MET .219 .247 .233 4 4 8 36 36 LEU .256 .499 .397 4 4 8 37 37 ASP .738 1.810 1.382 4 4 8 38 38 ARG .491 4.935 3.948 4 7 11 39 39 THR .501 .685 .587 4 3 7 40 40 PRO .342 .435 .385 4 3 7 41 41 GLU .231 .964 .735 4 5 9 42 42 ILE .340 .366 .353 4 4 8 43 43 VAL .124 .206 .164 4 3 7 44 44 SER .154 .210 .174 4 2 6 45 45 ALA .284 .446 .323 4 1 5 46 46 THR .267 .234 .254 4 3 7 47 47 LEU .398 .302 .353 4 4 8 48 48 PRO .418 .540 .474 4 3 7 49 49 GLY .330 .000 .330 4 0 4 50 50 PHE .348 1.083 .889 4 7 11 51 51 GLN .419 2.906 2.184 4 5 9 52 52 ARG .463 1.819 1.477 4 7 11 53 53 PHE .797 1.488 1.281 4 7 11 54 54 ARG 1.162 2.202 1.891 4 7 11 55 55 LEU 1.300 1.530 1.420 4 4 8 56 56 LYS 1.945 3.247 2.746 4 5 9 57 57 GLY 2.551 .000 2.551 4 0 4 58 58 ARG 2.104 1.957 2.012 4 7 11 59 59 LEU .936 .867 .902 4 4 8 60 60 TYR .228 1.202 .990 4 8 12 61 61 PRO .542 .754 .641 4 3 7 62 62 CYS .486 .554 .510 4 2 6 63 63 ILE .305 .286 .296 4 4 8 64 64 VAL .237 .320 .275 4 3 7 65 65 PRO .352 .241 .309 4 3 7 66 66 SER .566 .831 .666 4 2 6 67 67 GLU .890 2.700 2.098 4 5 9 68 68 LYS .676 2.357 1.814 4 5 9 69 69 GLY .822 .000 .822 4 0 4 70 70 GLU .672 1.754 1.382 4 5 9 71 71 VAL .437 .420 .430 4 3 7 72 72 HIS .396 .352 .370 4 6 10 73 73 GLY .262 .000 .262 4 0 4 74 74 LYS .288 .479 .405 4 5 9 75 75 VAL .158 .288 .223 4 3 7 76 76 LEU .138 .461 .341 4 4 8 77 77 MET .168 .682 .497 4 4 8 78 78 GLY .562 .000 .562 4 0 4 79 79 VAL .534 .699 .610 4 3 7 80 80 THR .474 .988 .739 4 3 7 81 81 SER .436 .620 .505 4 2 6 82 82 ASP .699 2.355 1.737 4 4 8 83 83 GLU .462 .884 .727 4 5 9 84 84 LEU .468 .694 .592 4 4 8 85 85 GLU .418 1.515 1.163 4 5 9 86 86 ASN .210 .584 .439 4 4 8 87 87 LEU .335 .416 .377 4 4 8 88 88 ASP .629 1.524 1.166 4 4 8 89 89 ALA .549 .533 .545 4 1 5 90 90 VAL .317 .687 .510 4 3 7 91 91 GLU .304 1.203 .919 4 5 9 92 92 GLY .242 .000 .242 4 0 4 93 93 ASN .216 1.173 .844 4 4 8 94 94 GLU .228 .776 .598 4 5 9 95 95 TYR .168 .636 .528 4 8 12 96 96 GLU .358 1.590 1.209 4 5 9 97 97 ARG .420 .902 .763 4 7 11 98 98 VAL .456 .464 .459 4 3 7 99 99 THR .477 1.805 1.236 4 3 7 100 100 VAL .282 .202 .251 4 3 7 101 101 GLY .259 .000 .259 4 0 4 102 102 ILE .283 .202 .246 4 4 8 103 103 VAL .258 .425 .340 4 3 7 104 104 ARG .487 1.480 1.217 4 7 11 105 105 GLU .489 1.041 .842 4 5 9 106 106 ASP 1.203 1.213 1.208 4 4 8 107 107 ASN 1.485 2.180 1.865 4 4 8 108 108 SER .793 1.928 1.288 4 2 6 109 109 GLU .366 1.509 1.151 4 5 9 110 110 LYS .402 1.345 1.037 4 5 9 111 111 MET .418 .763 .615 4 4 8 112 112 ALA .375 .524 .409 4 1 5 113 113 VAL .232 .205 .221 4 3 7 114 114 LYS .306 .801 .631 4 5 9 115 115 THR .215 .161 .194 4 3 7 116 116 TYR .139 .726 .598 4 8 12 117 117 MET .257 .463 .375 4 4 8 118 118 TRP .246 .287 .276 4 10 14 119 119 ILE .407 .848 .666 4 4 8 120 120 ASN .604 1.919 1.422 4 4 8 121 121 LYS .799 .947 .885 4 5 9 122 122 ALA .710 .857 .741 4 1 5 123 123 ASP .891 1.048 .973 4 4 8 124 124 PRO .936 1.248 1.081 4 3 7 125 125 ASP .719 1.133 .949 4 4 8 126 126 MET 1.161 1.119 1.140 4 4 8 127 127 PHE 2.392 4.608 3.949 4 7 11 128 128 GLY 1.830 .000 1.830 4 0 4 129 129 GLU 1.117 2.007 1.671 4 5 9 130 130 TRP 1.917 3.327 2.993 4 10 14 131 131 ASN 2.881 3.987 3.478 4 4 8 132 132 PHE 3.520 6.089 5.301 4 7 11 133 133 GLU 4.126 6.222 5.392 4 5 9 134 134 GLU 3.580 3.848 3.731 4 5 9 135 135 TRP 3.789 4.484 4.297 4 10 14 136 136 LYS 4.780 5.653 5.283 4 5 9 137 137 ARG 6.007 6.401 6.261 4 7 11 138 138 LEU 6.010 5.050 5.551 4 4 8 139 139 HIS 6.248 5.729 5.942 4 6 10 140 140 LYS 7.715 9.342 8.657 4 5 9 141 141 LYS 8.849 9.353 9.132 4 5 9 142 142 LYS 9.633 9.404 9.506 4 5 9 143 143 PHE 10.684 8.927 9.603 4 7 11 144 144 ILE 11.475 10.687 11.088 4 4 8 145 145 GLU 12.685 12.107 12.367 4 5 9 146 146 THR 13.856 13.290 13.616 4 3 7 147 147 PHE 14.419 12.899 13.471 4 7 11 148 148 LYS 15.555 12.855 14.119 4 5 9 149 149 LYS 17.371 17.150 17.248 4 5 9 150 150 ILE 17.785 16.384 17.099 4 4 8 151 151 MET 18.432 16.865 17.666 4 4 8 152 152 GLU 20.041 18.121 18.998 4 5 9 153 153 CYS 21.475 21.306 21.419 4 2 6 154 154 LYS 22.118 20.338 21.148 4 5 9 155 155 LYS 22.490 20.622 21.473 4 5 9 156 156 LYS 20.997 24.512 23.016 4 5 9 157 157 PRO 20.087 21.113 20.533 4 3 7 158 158 GLN 17.970 16.090 16.951 4 5 9 159 159 GLY 17.350 .000 17.350 4 0 4 160 160 GLN 18.645 16.003 17.227 4 5 9 161 161 GLY 21.424 .000 21.424 4 0 4 162 162 ASN 22.766 25.395 24.116 4 4 8 163 163 ASP 22.077 19.768 20.954 4 4 8 164 164 ASP 23.540 26.139 24.873 4 4 8 165 165 ILE 25.130 23.434 24.297 4 4 8 166 166 SER 27.852 29.506 28.414 4 2 6 167 167 HIS 30.350 27.496 28.672 4 6 10 168 168 VAL 32.721 32.811 32.759 4 3 7 169 169 LEU 36.276 36.447 36.362 4 4 8 170 170 ARG 39.182 39.416 39.331 4 7 11 171 171 GLU 42.560 42.314 42.424 4 5 9 172 172 ASP 44.988 43.901 44.448 4 4 8 173 173 GLN 47.205 47.348 47.294 3 5 8 ENDMDL Model RMS deviations: 12.0568 12.4574 12.2628 691 720 1411 MODEL 20 1 1 GLY 30.461 .000 30.461 4 0 4 2 2 HIS 28.029 27.448 27.682 4 6 10 3 3 HIS 25.156 27.170 26.383 4 6 10 4 4 HIS 22.845 20.931 21.717 4 6 10 5 5 HIS 19.722 22.212 21.251 4 6 10 6 6 HIS 17.289 13.863 15.326 4 6 10 7 7 HIS 16.441 17.425 17.038 4 6 10 8 8 LEU 14.952 13.285 14.143 4 4 8 9 9 GLU 15.751 17.817 16.930 4 5 9 10 10 CYS 13.433 13.695 13.521 4 2 6 11 11 SER 11.914 13.586 12.496 4 2 6 12 12 SER 8.538 7.887 8.327 4 2 6 13 13 ASP 8.703 10.396 9.587 4 4 8 14 14 SER 5.818 6.890 6.196 4 2 6 15 15 LEU 3.775 5.674 4.819 4 4 8 16 16 GLN .688 3.018 2.296 4 5 9 17 17 LEU .243 .865 .636 4 4 8 18 18 HIS .208 .254 .237 4 6 10 19 19 ASN .115 1.369 .972 4 4 8 20 20 VAL .196 .190 .193 4 3 7 21 21 PHE .276 .661 .553 4 7 11 22 22 VAL .458 1.195 .855 4 3 7 23 23 TYR .290 1.419 1.170 4 8 12 24 24 GLY .705 .000 .705 4 0 4 25 25 SER .904 1.524 1.149 4 2 6 26 26 PHE .464 1.942 1.574 4 7 11 27 27 GLN .715 2.066 1.612 4 5 9 28 28 ASP .528 1.071 .844 4 4 8 29 29 PRO .638 .771 .698 4 3 7 30 30 ASP .704 1.448 1.138 4 4 8 31 31 VAL .572 1.158 .873 4 3 7 32 32 ILE .471 .659 .573 4 4 8 33 33 ASN .554 .634 .595 4 4 8 34 34 VAL .711 .808 .754 4 3 7 35 35 MET .745 .686 .716 4 4 8 36 36 LEU .661 .641 .651 4 4 8 37 37 ASP .782 1.023 .911 4 4 8 38 38 ARG .590 2.361 1.916 4 7 11 39 39 THR .583 .648 .612 4 3 7 40 40 PRO .444 .476 .458 4 3 7 41 41 GLU .358 .969 .760 4 5 9 42 42 ILE .396 .446 .422 4 4 8 43 43 VAL .374 .227 .319 4 3 7 44 44 SER .443 .724 .553 4 2 6 45 45 ALA .304 .138 .279 4 1 5 46 46 THR .298 .461 .376 4 3 7 47 47 LEU .281 .183 .237 4 4 8 48 48 PRO .453 .490 .469 4 3 7 49 49 GLY .341 .000 .341 4 0 4 50 50 PHE .106 .759 .609 4 7 11 51 51 GLN .311 1.528 1.158 4 5 9 52 52 ARG .697 2.964 2.401 4 7 11 53 53 PHE .774 1.382 1.197 4 7 11 54 54 ARG .740 2.627 2.143 4 7 11 55 55 LEU 1.003 2.806 2.107 4 4 8 56 56 LYS 1.116 4.303 3.293 4 5 9 57 57 GLY 1.443 .000 1.443 4 0 4 58 58 ARG 1.151 1.382 1.302 4 7 11 59 59 LEU 1.002 .474 .784 4 4 8 60 60 TYR .965 1.674 1.476 4 8 12 61 61 PRO 1.343 1.867 1.588 4 3 7 62 62 CYS .624 .546 .599 4 2 6 63 63 ILE .303 .201 .257 4 4 8 64 64 VAL .294 .323 .307 4 3 7 65 65 PRO .387 .237 .331 4 3 7 66 66 SER .457 .440 .452 4 2 6 67 67 GLU .555 1.926 1.482 4 5 9 68 68 LYS .389 1.432 1.098 4 5 9 69 69 GLY .501 .000 .501 4 0 4 70 70 GLU .579 1.077 .891 4 5 9 71 71 VAL .338 .294 .320 4 3 7 72 72 HIS .485 .685 .613 4 6 10 73 73 GLY .522 .000 .522 4 0 4 74 74 LYS .492 1.060 .856 4 5 9 75 75 VAL .269 .224 .251 4 3 7 76 76 LEU .280 .289 .284 4 4 8 77 77 MET .197 .792 .577 4 4 8 78 78 GLY .249 .000 .249 4 0 4 79 79 VAL .274 .509 .393 4 3 7 80 80 THR .310 1.112 .765 4 3 7 81 81 SER .331 .538 .412 4 2 6 82 82 ASP .399 .875 .680 4 4 8 83 83 GLU .348 1.600 1.215 4 5 9 84 84 LEU .340 .643 .514 4 4 8 85 85 GLU .335 .948 .741 4 5 9 86 86 ASN .205 .580 .435 4 4 8 87 87 LEU .171 .395 .304 4 4 8 88 88 ASP .205 .895 .649 4 4 8 89 89 ALA .220 .198 .216 4 1 5 90 90 VAL .358 .612 .484 4 3 7 91 91 GLU .420 .705 .595 4 5 9 92 92 GLY .753 .000 .753 4 0 4 93 93 ASN 1.002 2.031 1.601 4 4 8 94 94 GLU .465 1.237 .973 4 5 9 95 95 TYR .335 1.146 .955 4 8 12 96 96 GLU .287 2.834 2.121 4 5 9 97 97 ARG .168 .447 .371 4 7 11 98 98 VAL .168 .082 .138 4 3 7 99 99 THR .256 1.721 1.143 4 3 7 100 100 VAL .225 .313 .266 4 3 7 101 101 GLY .227 .000 .227 4 0 4 102 102 ILE .181 .230 .207 4 4 8 103 103 VAL .231 .206 .220 4 3 7 104 104 ARG .438 .756 .658 4 7 11 105 105 GLU .530 1.035 .849 4 5 9 106 106 ASP .616 .903 .773 4 4 8 107 107 ASN .756 1.820 1.394 4 4 8 108 108 SER .945 1.545 1.179 4 2 6 109 109 GLU .483 1.438 1.119 4 5 9 110 110 LYS .384 .858 .689 4 5 9 111 111 MET .361 .996 .749 4 4 8 112 112 ALA .488 .544 .499 4 1 5 113 113 VAL .313 .252 .288 4 3 7 114 114 LYS .245 .776 .601 4 5 9 115 115 THR .151 .285 .219 4 3 7 116 116 TYR .093 1.047 .857 4 8 12 117 117 MET .164 .241 .206 4 4 8 118 118 TRP .347 .384 .374 4 10 14 119 119 ILE .394 .730 .586 4 4 8 120 120 ASN .591 .516 .555 4 4 8 121 121 LYS .610 1.108 .920 4 5 9 122 122 ALA .690 .672 .686 4 1 5 123 123 ASP .822 1.731 1.355 4 4 8 124 124 PRO .747 .802 .771 4 3 7 125 125 ASP 1.220 1.437 1.333 4 4 8 126 126 MET 1.092 1.112 1.102 4 4 8 127 127 PHE 1.967 3.273 2.868 4 7 11 128 128 GLY 2.276 .000 2.276 4 0 4 129 129 GLU 2.778 5.116 4.239 4 5 9 130 130 TRP 3.469 4.052 3.894 4 10 14 131 131 ASN 4.828 4.898 4.863 4 4 8 132 132 PHE 5.203 6.790 6.260 4 7 11 133 133 GLU 4.324 4.057 4.178 4 5 9 134 134 GLU 5.591 6.403 6.056 4 5 9 135 135 TRP 6.660 8.744 8.203 4 10 14 136 136 LYS 5.857 4.450 5.123 4 5 9 137 137 ARG 5.890 4.797 5.221 4 7 11 138 138 LEU 7.474 7.917 7.699 4 4 8 139 139 HIS 7.768 8.276 8.076 4 6 10 140 140 LYS 7.638 6.489 7.023 4 5 9 141 141 LYS 9.795 12.297 11.254 4 5 9 142 142 LYS 10.892 12.130 11.596 4 5 9 143 143 PHE 10.287 8.903 9.430 4 7 11 144 144 ILE 11.197 9.840 10.541 4 4 8 145 145 GLU 13.530 13.954 13.767 4 5 9 146 146 THR 13.731 12.980 13.414 4 3 7 147 147 PHE 13.601 11.535 12.326 4 7 11 148 148 LYS 15.678 14.945 15.275 4 5 9 149 149 LYS 17.455 17.716 17.600 4 5 9 150 150 ILE 16.860 14.913 15.916 4 4 8 151 151 MET 17.491 15.508 16.530 4 4 8 152 152 GLU 19.865 18.751 19.254 4 5 9 153 153 CYS 20.939 20.587 20.822 4 2 6 154 154 LYS 20.752 17.257 18.890 4 5 9 155 155 LYS 21.200 25.652 23.776 4 5 9 156 156 LYS 19.188 17.916 18.492 4 5 9 157 157 PRO 19.712 21.371 20.439 4 3 7 158 158 GLN 18.685 15.952 17.220 4 5 9 159 159 GLY 18.688 .000 18.688 4 0 4 160 160 GLN 18.931 17.816 18.320 4 5 9 161 161 GLY 19.418 .000 19.418 4 0 4 162 162 ASN 22.088 24.790 23.478 4 4 8 163 163 ASP 21.905 20.926 21.421 4 4 8 164 164 ASP 24.527 25.383 24.959 4 4 8 165 165 ILE 24.840 26.020 25.436 4 4 8 166 166 SER 26.309 26.360 26.326 4 2 6 167 167 HIS 26.018 26.425 26.263 4 6 10 168 168 VAL 27.457 29.168 28.203 4 3 7 169 169 LEU 26.824 24.864 25.862 4 4 8 170 170 ARG 28.146 32.215 30.798 4 7 11 171 171 GLU 28.840 26.753 27.700 4 5 9 172 172 ASP 30.307 28.885 29.605 4 4 8 173 173 GLN 34.044 35.325 34.850 3 5 8 ENDMDL Model RMS deviations: 10.6944 11.0691 10.8872 691 720 1411 ALL MODELS 1 1 GLY 33.090 .000 33.090 80 0 80 2 2 HIS 30.816 31.935 31.492 80 120 200 3 3 HIS 28.172 28.386 28.301 80 120 200 4 4 HIS 25.722 26.803 26.376 80 120 200 5 5 HIS 23.312 23.688 23.538 80 120 200 6 6 HIS 20.884 21.539 21.279 80 120 200 7 7 HIS 18.785 18.725 18.749 80 120 200 8 8 LEU 16.621 17.940 17.293 80 80 160 9 9 GLU 14.903 15.679 15.339 80 100 180 10 10 CYS 12.485 12.634 12.535 80 40 120 11 11 SER 10.878 11.800 11.193 80 40 120 12 12 SER 8.749 9.150 8.885 80 40 120 13 13 ASP 7.147 8.479 7.841 80 80 160 14 14 SER 4.865 5.747 5.176 80 40 120 15 15 LEU 3.028 4.880 4.061 80 80 160 16 16 GLN 1.030 3.213 2.491 80 100 180 17 17 LEU .511 1.002 .796 80 80 160 18 18 HIS .346 .433 .400 80 120 200 19 19 ASN .315 .991 .736 80 80 160 20 20 VAL .281 .542 .414 80 60 140 21 21 PHE .301 .896 .738 80 140 220 22 22 VAL .468 1.014 .752 80 60 140 23 23 TYR .766 1.562 1.350 80 160 240 24 24 GLY .967 .000 .967 80 0 80 25 25 SER .979 1.654 1.245 80 40 120 26 26 PHE .771 1.318 1.150 80 140 220 27 27 GLN .883 1.867 1.511 80 100 180 28 28 ASP .669 1.159 .947 80 80 160 29 29 PRO .638 .698 .664 80 60 140 30 30 ASP .730 1.448 1.146 80 80 160 31 31 VAL .731 1.342 1.038 80 60 140 32 32 ILE .624 .648 .636 80 80 160 33 33 ASN .702 1.035 .884 80 80 160 34 34 VAL .751 1.138 .936 80 60 140 35 35 MET .696 .745 .721 80 80 160 36 36 LEU .827 .968 .900 80 80 160 37 37 ASP .807 1.326 1.098 80 80 160 38 38 ARG .731 3.150 2.551 80 140 220 39 39 THR .576 .703 .633 80 60 140 40 40 PRO .434 .463 .446 80 60 140 41 41 GLU .433 1.371 1.062 80 100 180 42 42 ILE .480 .549 .516 80 80 160 43 43 VAL .406 .446 .424 80 60 140 44 44 SER .398 .623 .485 80 40 120 45 45 ALA .294 .274 .290 80 20 100 46 46 THR .252 .361 .303 80 60 140 47 47 LEU .270 .243 .257 80 80 160 48 48 PRO .338 .405 .369 80 60 140 49 49 GLY .358 .000 .358 80 0 80 50 50 PHE .337 .951 .785 80 140 220 51 51 GLN .387 1.796 1.363 80 100 180 52 52 ARG .507 2.442 1.972 80 140 220 53 53 PHE .768 1.231 1.086 80 140 220 54 54 ARG 1.027 3.299 2.703 80 140 220 55 55 LEU 1.648 3.220 2.558 80 80 160 56 56 LYS 2.383 4.927 4.001 80 100 180 57 57 GLY 2.432 .000 2.432 80 0 80 58 58 ARG 1.690 2.288 2.090 80 140 220 59 59 LEU 1.072 .902 .991 80 80 160 60 60 TYR .790 1.689 1.452 80 160 240 61 61 PRO .800 1.068 .925 80 60 140 62 62 CYS .547 .849 .663 80 40 120 63 63 ILE .364 .463 .417 80 80 160 64 64 VAL .357 .414 .382 80 60 140 65 65 PRO .405 .398 .402 80 60 140 66 66 SER .585 .628 .600 80 40 120 67 67 GLU .897 2.109 1.682 80 100 180 68 68 LYS .880 2.287 1.803 80 100 180 69 69 GLY .496 .000 .496 80 0 80 70 70 GLU .422 1.319 1.023 80 100 180 71 71 VAL .335 .415 .372 80 60 140 72 72 HIS .452 .509 .487 80 120 200 73 73 GLY .394 .000 .394 80 0 80 74 74 LYS .352 .930 .732 80 100 180 75 75 VAL .295 .258 .280 80 60 140 76 76 LEU .341 .586 .479 80 80 160 77 77 MET .370 .931 .708 80 80 160 78 78 GLY .422 .000 .422 80 0 80 79 79 VAL .380 .872 .639 80 60 140 80 80 THR .397 .946 .688 80 60 140 81 81 SER .485 1.043 .721 80 40 120 82 82 ASP .590 1.588 1.198 80 80 160 83 83 GLU .472 1.647 1.267 80 100 180 84 84 LEU .420 .950 .734 80 80 160 85 85 GLU .451 1.628 1.250 80 100 180 86 86 ASN .429 .993 .765 80 80 160 87 87 LEU .358 .405 .382 80 80 160 88 88 ASP .386 1.058 .796 80 80 160 89 89 ALA .475 .501 .481 80 20 100 90 90 VAL .455 .933 .701 80 60 140 91 91 GLU .447 1.028 .822 80 100 180 92 92 GLY .626 .000 .626 80 0 80 93 93 ASN .706 1.620 1.250 80 80 160 94 94 GLU .571 1.487 1.172 80 100 180 95 95 TYR .392 .943 .803 80 160 240 96 96 GLU .384 1.618 1.233 80 100 180 97 97 ARG .355 .897 .747 80 140 220 98 98 VAL .300 .344 .319 80 60 140 99 99 THR .333 1.077 .749 80 60 140 100 100 VAL .246 .248 .247 80 60 140 101 101 GLY .226 .000 .226 80 0 80 102 102 ILE .195 .201 .198 80 80 160 103 103 VAL .210 .296 .250 80 60 140 104 104 ARG .384 1.014 .842 80 140 220 105 105 GLU .496 1.127 .903 80 100 180 106 106 ASP .847 1.514 1.227 80 80 160 107 107 ASN 1.102 1.523 1.329 80 80 160 108 108 SER .867 1.377 1.065 80 40 120 109 109 GLU .639 2.127 1.641 80 100 180 110 110 LYS .470 1.313 1.028 80 100 180 111 111 MET .291 .784 .591 80 80 160 112 112 ALA .338 .389 .349 80 20 100 113 113 VAL .253 .240 .248 80 60 140 114 114 LYS .276 .830 .646 80 100 180 115 115 THR .244 .267 .254 80 60 140 116 116 TYR .268 .895 .747 80 160 240 117 117 MET .308 .730 .560 80 80 160 118 118 TRP .366 .478 .449 80 200 280 119 119 ILE .454 .897 .711 80 80 160 120 120 ASN .891 1.070 .984 80 80 160 121 121 LYS .843 1.146 1.023 80 100 180 122 122 ALA 1.057 1.176 1.082 80 20 100 123 123 ASP .998 1.464 1.253 80 80 160 124 124 PRO 1.250 1.430 1.330 80 60 140 125 125 ASP 1.189 1.729 1.484 80 80 160 126 126 MET 1.144 .976 1.063 80 80 160 127 127 PHE 1.661 3.209 2.749 80 140 220 128 128 GLY 1.864 .000 1.864 80 0 80 129 129 GLU 2.158 3.977 3.295 80 100 180 130 130 TRP 2.589 4.037 3.682 80 200 280 131 131 ASN 3.590 4.452 4.044 80 80 160 132 132 PHE 4.433 6.276 5.676 80 140 220 133 133 GLU 5.041 6.354 5.807 80 100 180 134 134 GLU 5.511 6.065 5.825 80 100 180 135 135 TRP 6.083 7.835 7.377 80 200 280 136 136 LYS 6.671 6.793 6.739 80 100 180 137 137 ARG 7.885 8.997 8.609 80 140 220 138 138 LEU 8.749 8.695 8.722 80 80 160 139 139 HIS 8.921 8.818 8.859 80 120 200 140 140 LYS 10.109 10.817 10.508 80 100 180 141 141 LYS 11.840 13.171 12.597 80 100 180 142 142 LYS 12.533 12.815 12.691 80 100 180 143 143 PHE 12.937 11.838 12.249 80 140 220 144 144 ILE 14.167 13.327 13.754 80 80 160 145 145 GLU 15.845 15.660 15.742 80 100 180 146 146 THR 16.489 15.929 16.252 80 60 140 147 147 PHE 16.796 15.626 16.061 80 140 220 148 148 LYS 18.281 18.162 18.215 80 100 180 149 149 LYS 19.880 20.000 19.947 80 100 180 150 150 ILE 19.981 18.594 19.300 80 80 160 151 151 MET 20.743 18.825 19.807 80 80 160 152 152 GLU 22.666 22.139 22.375 80 100 180 153 153 CYS 23.608 23.153 23.457 80 40 120 154 154 LYS 24.029 21.990 22.918 80 100 180 155 155 LYS 24.748 25.443 25.137 80 100 180 156 156 LYS 25.048 25.943 25.549 80 100 180 157 157 PRO 25.729 25.784 25.752 80 60 140 158 158 GLN 25.938 26.164 26.064 80 100 180 159 159 GLY 26.287 .000 26.287 80 0 80 160 160 GLN 26.241 25.988 26.100 80 100 180 161 161 GLY 27.150 .000 27.150 80 0 80 162 162 ASN 28.322 28.866 28.595 80 80 160 163 163 ASP 29.075 28.624 28.850 80 80 160 164 164 ASP 30.931 31.401 31.167 80 80 160 165 165 ILE 32.786 32.755 32.771 80 80 160 166 166 SER 34.853 34.627 34.778 80 40 120 167 167 HIS 36.691 37.224 37.012 80 120 200 168 168 VAL 38.729 38.918 38.810 80 60 140 169 169 LEU 40.205 39.996 40.101 80 80 160 170 170 ARG 42.690 43.274 43.062 80 140 220 171 171 GLU 44.957 45.194 45.089 80 100 180 172 172 ASP 47.405 46.962 47.184 80 80 160 173 173 GLN 49.414 50.575 50.143 60 100 160 ENDMDL Overall RMS deviation: 13.8165 14.3525 14.0926 13820 14400 28220