MODEL 1 1 1 GLY 39.216 .000 39.216 4 0 4 2 2 HIS 35.956 35.169 35.486 4 6 10 3 3 HIS 35.803 36.152 36.013 4 6 10 4 4 HIS 35.486 38.909 37.577 4 6 10 5 5 HIS 32.827 34.432 33.799 4 6 10 6 6 HIS 30.154 30.149 30.151 4 6 10 7 7 HIS 27.464 28.869 28.315 4 6 10 8 8 LEU 26.501 28.052 27.287 4 4 8 9 9 GLU 23.945 22.297 23.044 4 5 9 10 10 CYS 21.007 22.459 21.502 4 2 6 11 11 SER 18.232 18.627 18.364 4 2 6 12 12 SER 15.266 15.216 15.250 4 2 6 13 13 ASP 12.299 13.235 12.776 4 4 8 14 14 SER 8.046 9.448 8.539 4 2 6 15 15 LEU 4.189 6.731 5.606 4 4 8 16 16 GLN 1.418 5.974 4.552 4 5 9 17 17 LEU .396 1.126 .844 4 4 8 18 18 HIS .387 .238 .307 4 6 10 19 19 ASN .379 .400 .390 4 4 8 20 20 VAL .265 .220 .246 4 3 7 21 21 PHE .151 1.183 .948 4 7 11 22 22 VAL .145 .488 .337 4 3 7 23 23 TYR .271 .519 .452 4 8 12 24 24 GLY .247 .000 .247 4 0 4 25 25 SER .177 .848 .510 4 2 6 26 26 PHE .111 .935 .749 4 7 11 27 27 GLN .144 1.447 1.083 4 5 9 28 28 ASP .087 .756 .538 4 4 8 29 29 PRO .161 .188 .173 4 3 7 30 30 ASP .255 1.020 .743 4 4 8 31 31 VAL .234 1.097 .740 4 3 7 32 32 ILE .209 .288 .252 4 4 8 33 33 ASN .245 .287 .267 4 4 8 34 34 VAL .187 .463 .335 4 3 7 35 35 MET .275 .520 .416 4 4 8 36 36 LEU .410 .449 .430 4 4 8 37 37 ASP .347 .917 .694 4 4 8 38 38 ARG .224 1.723 1.381 4 7 11 39 39 THR .103 .337 .234 4 3 7 40 40 PRO .077 .139 .108 4 3 7 41 41 GLU .088 .677 .508 4 5 9 42 42 ILE .108 .189 .154 4 4 8 43 43 VAL .124 .220 .171 4 3 7 44 44 SER .229 .290 .251 4 2 6 45 45 ALA .164 .141 .159 4 1 5 46 46 THR .152 .226 .188 4 3 7 47 47 LEU .143 .142 .143 4 4 8 48 48 PRO .196 .183 .190 4 3 7 49 49 GLY .293 .000 .293 4 0 4 50 50 PHE .272 .794 .655 4 7 11 51 51 GLN .257 1.095 .834 4 5 9 52 52 ARG .182 2.201 1.759 4 7 11 53 53 PHE .285 1.082 .880 4 7 11 54 54 ARG .534 2.193 1.778 4 7 11 55 55 LEU .958 2.793 2.088 4 4 8 56 56 LYS 1.317 4.450 3.431 4 5 9 57 57 GLY 1.287 .000 1.287 4 0 4 58 58 ARG 1.160 2.032 1.766 4 7 11 59 59 LEU .837 .427 .664 4 4 8 60 60 TYR .617 .810 .751 4 8 12 61 61 PRO .735 .644 .697 4 3 7 62 62 CYS .340 .740 .510 4 2 6 63 63 ILE .478 .294 .397 4 4 8 64 64 VAL .299 .333 .314 4 3 7 65 65 PRO .546 .608 .573 4 3 7 66 66 SER .602 .706 .638 4 2 6 67 67 GLU .677 1.809 1.422 4 5 9 68 68 LYS .709 1.309 1.084 4 5 9 69 69 GLY .392 .000 .392 4 0 4 70 70 GLU .283 .766 .601 4 5 9 71 71 VAL .271 .361 .313 4 3 7 72 72 HIS .192 .269 .241 4 6 10 73 73 GLY .214 .000 .214 4 0 4 74 74 LYS .155 .612 .467 4 5 9 75 75 VAL .135 .166 .149 4 3 7 76 76 LEU .277 .541 .430 4 4 8 77 77 MET .258 .652 .496 4 4 8 78 78 GLY .445 .000 .445 4 0 4 79 79 VAL .440 .725 .580 4 3 7 80 80 THR .365 .450 .404 4 3 7 81 81 SER .298 .725 .484 4 2 6 82 82 ASP .344 .973 .729 4 4 8 83 83 GLU .370 1.390 1.065 4 5 9 84 84 LEU .360 1.336 .979 4 4 8 85 85 GLU .372 3.130 2.346 4 5 9 86 86 ASN .446 .684 .577 4 4 8 87 87 LEU .275 .414 .351 4 4 8 88 88 ASP .138 .719 .518 4 4 8 89 89 ALA .186 .140 .178 4 1 5 90 90 VAL .117 .646 .432 4 3 7 91 91 GLU .228 1.292 .975 4 5 9 92 92 GLY .213 .000 .213 4 0 4 93 93 ASN .177 .904 .651 4 4 8 94 94 GLU .182 2.426 1.812 4 5 9 95 95 TYR .327 .634 .551 4 8 12 96 96 GLU .309 1.379 1.049 4 5 9 97 97 ARG .331 .653 .558 4 7 11 98 98 VAL .280 .333 .304 4 3 7 99 99 THR .237 .598 .431 4 3 7 100 100 VAL .136 .193 .163 4 3 7 101 101 GLY .129 .000 .129 4 0 4 102 102 ILE .097 .145 .123 4 4 8 103 103 VAL .126 .247 .187 4 3 7 104 104 ARG .447 .973 .822 4 7 11 105 105 GLU .440 1.773 1.354 4 5 9 106 106 ASP 1.146 1.168 1.157 4 4 8 107 107 ASN 1.843 2.027 1.937 4 4 8 108 108 SER 1.048 1.909 1.396 4 2 6 109 109 GLU .299 1.033 .795 4 5 9 110 110 LYS .234 1.007 .767 4 5 9 111 111 MET .112 .443 .323 4 4 8 112 112 ALA .143 .077 .132 4 1 5 113 113 VAL .224 .358 .290 4 3 7 114 114 LYS .368 .798 .643 4 5 9 115 115 THR .240 .307 .271 4 3 7 116 116 TYR .325 .906 .763 4 8 12 117 117 MET .466 .805 .658 4 4 8 118 118 TRP .302 .431 .399 4 10 14 119 119 ILE .256 .307 .283 4 4 8 120 120 ASN 1.197 1.131 1.164 4 4 8 121 121 LYS .377 .920 .730 4 5 9 122 122 ALA .865 .638 .825 4 1 5 123 123 ASP 1.178 2.444 1.919 4 4 8 124 124 PRO 1.561 1.812 1.673 4 3 7 125 125 ASP 1.440 2.976 2.338 4 4 8 126 126 MET 1.449 .905 1.208 4 4 8 127 127 PHE .940 2.213 1.854 4 7 11 128 128 GLY 1.115 .000 1.115 4 0 4 129 129 GLU 1.853 2.977 2.540 4 5 9 130 130 TRP 2.103 1.830 1.912 4 10 14 131 131 ASN 2.318 1.886 2.113 4 4 8 132 132 PHE 2.982 3.647 3.420 4 7 11 133 133 GLU 4.008 5.491 4.888 4 5 9 134 134 GLU 3.368 5.452 4.643 4 5 9 135 135 TRP 2.280 2.180 2.209 4 10 14 136 136 LYS 3.327 4.833 4.230 4 5 9 137 137 ARG 3.700 5.930 5.230 4 7 11 138 138 LEU 3.013 3.682 3.364 4 4 8 139 139 HIS 3.316 3.629 3.507 4 6 10 140 140 LYS 4.727 6.081 5.520 4 5 9 141 141 LYS 5.769 6.211 6.019 4 5 9 142 142 LYS 6.393 6.044 6.201 4 5 9 143 143 PHE 7.095 5.342 6.038 4 7 11 144 144 ILE 8.048 7.488 7.773 4 4 8 145 145 GLU 9.378 8.769 9.045 4 5 9 146 146 THR 10.344 10.247 10.303 4 3 7 147 147 PHE 10.119 8.854 9.334 4 7 11 148 148 LYS 11.319 10.644 10.949 4 5 9 149 149 LYS 12.681 12.944 12.828 4 5 9 150 150 ILE 12.229 11.240 11.745 4 4 8 151 151 MET 12.786 11.125 11.984 4 4 8 152 152 GLU 14.713 15.931 15.402 4 5 9 153 153 CYS 14.398 13.944 14.248 4 2 6 154 154 LYS 14.051 11.997 12.950 4 5 9 155 155 LYS 14.982 15.142 15.071 4 5 9 156 156 LYS 13.612 11.947 12.714 4 5 9 157 157 PRO 15.244 16.293 15.702 4 3 7 158 158 GLN 15.840 12.113 13.893 4 5 9 159 159 GLY 17.387 .000 17.387 4 0 4 160 160 GLN 19.059 22.324 20.936 4 5 9 161 161 GLY 19.993 .000 19.993 4 0 4 162 162 ASN 20.102 21.779 20.957 4 4 8 163 163 ASP 21.936 24.632 23.323 4 4 8 164 164 ASP 20.321 21.422 20.879 4 4 8 165 165 ILE 20.567 17.967 19.311 4 4 8 166 166 SER 20.970 22.509 21.496 4 2 6 167 167 HIS 21.871 24.629 23.564 4 6 10 168 168 VAL 21.001 18.771 20.076 4 3 7 169 169 LEU 19.795 22.679 21.286 4 4 8 170 170 ARG 19.606 15.583 17.155 4 7 11 171 171 GLU 19.314 21.874 20.775 4 5 9 172 172 ASP 20.472 20.163 20.318 4 4 8 173 173 GLN 21.309 22.686 22.179 3 5 8 ENDMDL Model RMS deviations: 10.6092 11.1235 10.8747 691 720 1411 MODEL 2 1 1 GLY 51.062 .000 51.062 4 0 4 2 2 HIS 48.162 49.092 48.722 4 6 10 3 3 HIS 44.796 44.174 44.424 4 6 10 4 4 HIS 42.022 42.454 42.282 4 6 10 5 5 HIS 38.857 40.890 40.089 4 6 10 6 6 HIS 35.277 33.555 34.254 4 6 10 7 7 HIS 31.587 32.152 31.927 4 6 10 8 8 LEU 27.906 28.593 28.251 4 4 8 9 9 GLU 24.491 24.921 24.731 4 5 9 10 10 CYS 21.251 21.805 21.437 4 2 6 11 11 SER 17.818 17.149 17.598 4 2 6 12 12 SER 14.347 14.279 14.325 4 2 6 13 13 ASP 11.874 14.902 13.473 4 4 8 14 14 SER 7.668 7.147 7.498 4 2 6 15 15 LEU 3.930 7.101 5.739 4 4 8 16 16 GLN 1.303 5.999 4.555 4 5 9 17 17 LEU .304 1.093 .802 4 4 8 18 18 HIS .205 .189 .196 4 6 10 19 19 ASN .129 1.677 1.189 4 4 8 20 20 VAL .083 .135 .109 4 3 7 21 21 PHE .148 1.175 .942 4 7 11 22 22 VAL .296 .765 .549 4 3 7 23 23 TYR .460 .589 .549 4 8 12 24 24 GLY .324 .000 .324 4 0 4 25 25 SER .254 .890 .554 4 2 6 26 26 PHE .288 1.000 .817 4 7 11 27 27 GLN .353 1.763 1.335 4 5 9 28 28 ASP .273 .848 .630 4 4 8 29 29 PRO .199 .203 .201 4 3 7 30 30 ASP .223 .945 .687 4 4 8 31 31 VAL .233 1.471 .979 4 3 7 32 32 ILE .214 .168 .193 4 4 8 33 33 ASN .156 .333 .260 4 4 8 34 34 VAL .167 .527 .367 4 3 7 35 35 MET .302 .397 .353 4 4 8 36 36 LEU .270 .341 .308 4 4 8 37 37 ASP .175 .824 .596 4 4 8 38 38 ARG .248 1.927 1.545 4 7 11 39 39 THR .273 .613 .451 4 3 7 40 40 PRO .130 .246 .189 4 3 7 41 41 GLU .165 .727 .553 4 5 9 42 42 ILE .144 .222 .187 4 4 8 43 43 VAL .149 .117 .136 4 3 7 44 44 SER .173 .219 .190 4 2 6 45 45 ALA .183 .136 .174 4 1 5 46 46 THR .180 .236 .206 4 3 7 47 47 LEU .109 .117 .113 4 4 8 48 48 PRO .085 .134 .109 4 3 7 49 49 GLY .084 .000 .084 4 0 4 50 50 PHE .142 1.089 .873 4 7 11 51 51 GLN .124 1.324 .990 4 5 9 52 52 ARG .166 2.653 2.119 4 7 11 53 53 PHE .346 .920 .763 4 7 11 54 54 ARG .454 1.694 1.379 4 7 11 55 55 LEU .787 2.667 1.967 4 4 8 56 56 LYS .895 3.561 2.720 4 5 9 57 57 GLY .545 .000 .545 4 0 4 58 58 ARG .633 1.139 .986 4 7 11 59 59 LEU .511 .310 .422 4 4 8 60 60 TYR .492 .897 .786 4 8 12 61 61 PRO .514 .440 .484 4 3 7 62 62 CYS .228 .255 .238 4 2 6 63 63 ILE .151 .198 .176 4 4 8 64 64 VAL .119 .176 .146 4 3 7 65 65 PRO .159 .126 .146 4 3 7 66 66 SER .139 .160 .146 4 2 6 67 67 GLU .180 1.017 .767 4 5 9 68 68 LYS .205 .750 .576 4 5 9 69 69 GLY .090 .000 .090 4 0 4 70 70 GLU .102 .964 .722 4 5 9 71 71 VAL .152 .140 .147 4 3 7 72 72 HIS .235 .495 .412 4 6 10 73 73 GLY .202 .000 .202 4 0 4 74 74 LYS .147 .713 .541 4 5 9 75 75 VAL .174 .136 .159 4 3 7 76 76 LEU .166 .932 .669 4 4 8 77 77 MET .179 1.088 .780 4 4 8 78 78 GLY .159 .000 .159 4 0 4 79 79 VAL .352 .481 .412 4 3 7 80 80 THR .351 .662 .508 4 3 7 81 81 SER .299 1.090 .675 4 2 6 82 82 ASP .298 1.252 .910 4 4 8 83 83 GLU .260 1.911 1.435 4 5 9 84 84 LEU .275 .596 .464 4 4 8 85 85 GLU .305 1.869 1.408 4 5 9 86 86 ASN .182 .490 .369 4 4 8 87 87 LEU .192 .305 .255 4 4 8 88 88 ASP .196 .673 .496 4 4 8 89 89 ALA .144 .206 .159 4 1 5 90 90 VAL .329 .754 .553 4 3 7 91 91 GLU .339 1.837 1.388 4 5 9 92 92 GLY .169 .000 .169 4 0 4 93 93 ASN .460 1.156 .880 4 4 8 94 94 GLU .434 1.303 1.014 4 5 9 95 95 TYR .414 .802 .697 4 8 12 96 96 GLU .221 1.534 1.153 4 5 9 97 97 ARG .150 .583 .474 4 7 11 98 98 VAL .147 .170 .157 4 3 7 99 99 THR .209 .573 .407 4 3 7 100 100 VAL .172 .229 .198 4 3 7 101 101 GLY .084 .000 .084 4 0 4 102 102 ILE .098 .094 .096 4 4 8 103 103 VAL .193 .302 .245 4 3 7 104 104 ARG .281 .983 .802 4 7 11 105 105 GLU .441 1.423 1.100 4 5 9 106 106 ASP .982 1.968 1.555 4 4 8 107 107 ASN 1.716 2.073 1.903 4 4 8 108 108 SER 1.044 1.636 1.272 4 2 6 109 109 GLU .329 1.176 .904 4 5 9 110 110 LYS .251 .783 .607 4 5 9 111 111 MET .129 .424 .313 4 4 8 112 112 ALA .104 .094 .102 4 1 5 113 113 VAL .118 .148 .132 4 3 7 114 114 LYS .077 .676 .507 4 5 9 115 115 THR .169 .228 .197 4 3 7 116 116 TYR .249 .836 .697 4 8 12 117 117 MET .219 .399 .322 4 4 8 118 118 TRP .232 .218 .222 4 10 14 119 119 ILE .472 .804 .660 4 4 8 120 120 ASN 1.207 1.830 1.550 4 4 8 121 121 LYS 1.238 .913 1.070 4 5 9 122 122 ALA 1.250 1.932 1.413 4 1 5 123 123 ASP .482 .809 .666 4 4 8 124 124 PRO .503 1.029 .774 4 3 7 125 125 ASP .826 1.537 1.234 4 4 8 126 126 MET 1.154 .883 1.027 4 4 8 127 127 PHE 1.451 2.973 2.528 4 7 11 128 128 GLY 1.827 .000 1.827 4 0 4 129 129 GLU 2.637 5.766 4.643 4 5 9 130 130 TRP 2.834 2.769 2.788 4 10 14 131 131 ASN 3.272 1.988 2.708 4 4 8 132 132 PHE 3.774 4.385 4.173 4 7 11 133 133 GLU 5.642 7.652 6.832 4 5 9 134 134 GLU 7.116 7.372 7.259 4 5 9 135 135 TRP 7.667 9.437 8.967 4 10 14 136 136 LYS 8.563 6.329 7.405 4 5 9 137 137 ARG 11.538 13.822 13.038 4 7 11 138 138 LEU 12.729 12.404 12.567 4 4 8 139 139 HIS 12.236 10.099 11.004 4 6 10 140 140 LYS 14.668 16.102 15.481 4 5 9 141 141 LYS 17.917 20.962 19.667 4 5 9 142 142 LYS 17.589 15.196 16.303 4 5 9 143 143 PHE 18.390 15.493 16.605 4 7 11 144 144 ILE 21.560 20.847 21.206 4 4 8 145 145 GLU 23.890 23.723 23.798 4 5 9 146 146 THR 24.416 22.360 23.557 4 3 7 147 147 PHE 25.806 23.265 24.220 4 7 11 148 148 LYS 28.828 28.821 28.824 4 5 9 149 149 LYS 31.029 31.145 31.093 4 5 9 150 150 ILE 31.116 27.773 29.492 4 4 8 151 151 MET 33.542 31.860 32.712 4 4 8 152 152 GLU 36.612 36.459 36.527 4 5 9 153 153 CYS 37.749 36.089 37.204 4 2 6 154 154 LYS 39.548 35.329 37.263 4 5 9 155 155 LYS 42.251 43.711 43.068 4 5 9 156 156 LYS 42.827 42.994 42.920 4 5 9 157 157 PRO 44.867 45.685 45.219 4 3 7 158 158 GLN 44.634 45.267 44.987 4 5 9 159 159 GLY 45.465 .000 45.465 4 0 4 160 160 GLN 42.911 42.726 42.808 4 5 9 161 161 GLY 42.238 .000 42.238 4 0 4 162 162 ASN 42.664 45.263 43.983 4 4 8 163 163 ASP 42.383 40.268 41.339 4 4 8 164 164 ASP 44.781 45.094 44.938 4 4 8 165 165 ILE 46.494 48.187 47.348 4 4 8 166 166 SER 49.291 47.400 48.669 4 2 6 167 167 HIS 51.646 53.504 52.768 4 6 10 168 168 VAL 55.113 54.596 54.892 4 3 7 169 169 LEU 57.660 58.969 58.318 4 4 8 170 170 ARG 60.740 59.444 59.918 4 7 11 171 171 GLU 64.505 66.757 65.765 4 5 9 172 172 ASP 67.727 66.327 67.031 4 4 8 173 173 GLN 70.552 74.256 72.889 3 5 8 ENDMDL Model RMS deviations: 20.9989 21.6006 21.3080 691 720 1411 MODEL 3 1 1 GLY 37.506 .000 37.506 4 0 4 2 2 HIS 34.580 35.914 35.387 4 6 10 3 3 HIS 31.738 32.047 31.924 4 6 10 4 4 HIS 28.456 29.745 29.236 4 6 10 5 5 HIS 25.804 23.729 24.580 4 6 10 6 6 HIS 23.370 27.095 25.670 4 6 10 7 7 HIS 21.345 17.355 19.052 4 6 10 8 8 LEU 19.603 21.537 20.593 4 4 8 9 9 GLU 17.530 18.063 17.828 4 5 9 10 10 CYS 14.580 14.810 14.657 4 2 6 11 11 SER 12.619 14.152 13.150 4 2 6 12 12 SER 9.066 7.884 8.689 4 2 6 13 13 ASP 7.234 9.514 8.451 4 4 8 14 14 SER 4.199 4.404 4.269 4 2 6 15 15 LEU 2.247 3.521 2.954 4 4 8 16 16 GLN .930 2.080 1.670 4 5 9 17 17 LEU .369 .980 .740 4 4 8 18 18 HIS .228 .335 .297 4 6 10 19 19 ASN .144 .506 .372 4 4 8 20 20 VAL .109 .175 .141 4 3 7 21 21 PHE .213 .658 .540 4 7 11 22 22 VAL .252 .692 .492 4 3 7 23 23 TYR .400 .801 .694 4 8 12 24 24 GLY .503 .000 .503 4 0 4 25 25 SER .370 1.488 .911 4 2 6 26 26 PHE .656 1.227 1.056 4 7 11 27 27 GLN .758 2.274 1.769 4 5 9 28 28 ASP .296 1.168 .852 4 4 8 29 29 PRO .279 .445 .359 4 3 7 30 30 ASP .290 .816 .612 4 4 8 31 31 VAL .261 1.014 .693 4 3 7 32 32 ILE .327 .404 .368 4 4 8 33 33 ASN .272 .352 .315 4 4 8 34 34 VAL .295 .534 .415 4 3 7 35 35 MET .306 .416 .365 4 4 8 36 36 LEU .299 .407 .357 4 4 8 37 37 ASP .321 .948 .708 4 4 8 38 38 ARG .332 2.206 1.771 4 7 11 39 39 THR .413 .860 .644 4 3 7 40 40 PRO .290 .431 .358 4 3 7 41 41 GLU .301 1.119 .858 4 5 9 42 42 ILE .312 .397 .357 4 4 8 43 43 VAL .255 .198 .232 4 3 7 44 44 SER .201 .265 .224 4 2 6 45 45 ALA .196 .170 .191 4 1 5 46 46 THR .173 .153 .165 4 3 7 47 47 LEU .174 .295 .242 4 4 8 48 48 PRO .252 .315 .281 4 3 7 49 49 GLY .267 .000 .267 4 0 4 50 50 PHE .213 .757 .617 4 7 11 51 51 GLN .152 .789 .596 4 5 9 52 52 ARG .415 2.048 1.653 4 7 11 53 53 PHE .861 1.308 1.166 4 7 11 54 54 ARG .972 1.887 1.616 4 7 11 55 55 LEU 1.427 1.507 1.467 4 4 8 56 56 LYS 2.281 2.340 2.314 4 5 9 57 57 GLY 1.594 .000 1.594 4 0 4 58 58 ARG 1.170 2.800 2.343 4 7 11 59 59 LEU .786 .422 .631 4 4 8 60 60 TYR .615 1.539 1.306 4 8 12 61 61 PRO .795 .980 .879 4 3 7 62 62 CYS .433 .849 .604 4 2 6 63 63 ILE .547 .323 .449 4 4 8 64 64 VAL .305 .453 .375 4 3 7 65 65 PRO .351 .459 .401 4 3 7 66 66 SER .350 .468 .393 4 2 6 67 67 GLU .357 1.173 .906 4 5 9 68 68 LYS .451 .962 .777 4 5 9 69 69 GLY .354 .000 .354 4 0 4 70 70 GLU .130 .711 .537 4 5 9 71 71 VAL .100 .120 .109 4 3 7 72 72 HIS .244 .285 .270 4 6 10 73 73 GLY .236 .000 .236 4 0 4 74 74 LYS .231 .645 .505 4 5 9 75 75 VAL .243 .263 .251 4 3 7 76 76 LEU .212 .684 .507 4 4 8 77 77 MET .298 .560 .449 4 4 8 78 78 GLY .241 .000 .241 4 0 4 79 79 VAL .224 .505 .372 4 3 7 80 80 THR .242 .412 .326 4 3 7 81 81 SER .341 1.025 .654 4 2 6 82 82 ASP .441 1.725 1.259 4 4 8 83 83 GLU .253 .960 .735 4 5 9 84 84 LEU .250 1.256 .905 4 4 8 85 85 GLU .187 1.568 1.175 4 5 9 86 86 ASN .148 .527 .387 4 4 8 87 87 LEU .230 .126 .185 4 4 8 88 88 ASP .203 .833 .606 4 4 8 89 89 ALA .205 .224 .209 4 1 5 90 90 VAL .187 1.396 .925 4 3 7 91 91 GLU .298 .939 .727 4 5 9 92 92 GLY .344 .000 .344 4 0 4 93 93 ASN .470 1.142 .873 4 4 8 94 94 GLU .488 2.321 1.760 4 5 9 95 95 TYR .407 1.153 .970 4 8 12 96 96 GLU .296 .799 .627 4 5 9 97 97 ARG .354 3.101 2.483 4 7 11 98 98 VAL .277 .347 .309 4 3 7 99 99 THR .300 .754 .543 4 3 7 100 100 VAL .173 .164 .169 4 3 7 101 101 GLY .189 .000 .189 4 0 4 102 102 ILE .135 .168 .152 4 4 8 103 103 VAL .140 .136 .138 4 3 7 104 104 ARG .177 1.285 1.031 4 7 11 105 105 GLU .147 1.652 1.235 4 5 9 106 106 ASP .337 1.614 1.166 4 4 8 107 107 ASN .840 1.537 1.239 4 4 8 108 108 SER .496 .845 .634 4 2 6 109 109 GLU .241 1.742 1.308 4 5 9 110 110 LYS .238 .770 .596 4 5 9 111 111 MET .222 .656 .490 4 4 8 112 112 ALA .230 .287 .243 4 1 5 113 113 VAL .202 .231 .215 4 3 7 114 114 LYS .252 .525 .426 4 5 9 115 115 THR .167 .200 .182 4 3 7 116 116 TYR .318 1.090 .908 4 8 12 117 117 MET .598 1.120 .898 4 4 8 118 118 TRP .390 .631 .572 4 10 14 119 119 ILE .493 .540 .517 4 4 8 120 120 ASN 1.393 3.869 2.908 4 4 8 121 121 LYS 1.237 .871 1.049 4 5 9 122 122 ALA 1.941 2.238 2.004 4 1 5 123 123 ASP 1.701 1.893 1.799 4 4 8 124 124 PRO 2.729 3.615 3.139 4 3 7 125 125 ASP 1.322 3.467 2.623 4 4 8 126 126 MET .900 1.138 1.026 4 4 8 127 127 PHE 1.054 1.643 1.456 4 7 11 128 128 GLY 1.485 .000 1.485 4 0 4 129 129 GLU 1.206 2.750 2.201 4 5 9 130 130 TRP 1.671 2.411 2.225 4 10 14 131 131 ASN 2.242 1.884 2.071 4 4 8 132 132 PHE 2.888 4.698 4.132 4 7 11 133 133 GLU 4.456 6.739 5.836 4 5 9 134 134 GLU 5.723 6.487 6.159 4 5 9 135 135 TRP 6.348 8.541 7.976 4 10 14 136 136 LYS 6.666 4.906 5.755 4 5 9 137 137 ARG 9.387 11.743 10.945 4 7 11 138 138 LEU 10.718 10.832 10.775 4 4 8 139 139 HIS 10.361 8.567 9.326 4 6 10 140 140 LYS 12.407 13.411 12.974 4 5 9 141 141 LYS 15.557 17.769 16.822 4 5 9 142 142 LYS 15.516 14.617 15.023 4 5 9 143 143 PHE 16.051 11.711 13.452 4 7 11 144 144 ILE 18.936 18.053 18.500 4 4 8 145 145 GLU 21.287 21.357 21.326 4 5 9 146 146 THR 21.728 20.208 21.090 4 3 7 147 147 PHE 21.932 18.508 19.821 4 7 11 148 148 LYS 24.882 26.183 25.613 4 5 9 149 149 LYS 26.674 27.851 27.334 4 5 9 150 150 ILE 25.813 22.949 24.423 4 4 8 151 151 MET 26.907 25.189 26.062 4 4 8 152 152 GLU 30.034 30.787 30.455 4 5 9 153 153 CYS 31.463 31.029 31.319 4 2 6 154 154 LYS 31.635 27.146 29.227 4 5 9 155 155 LYS 33.873 35.140 34.583 4 5 9 156 156 LYS 36.044 39.333 37.906 4 5 9 157 157 PRO 36.993 35.782 36.479 4 3 7 158 158 GLN 38.651 40.057 39.438 4 5 9 159 159 GLY 40.707 .000 40.707 4 0 4 160 160 GLN 39.658 36.246 37.801 4 5 9 161 161 GLY 38.651 .000 38.651 4 0 4 162 162 ASN 37.701 34.390 36.083 4 4 8 163 163 ASP 36.767 36.088 36.429 4 4 8 164 164 ASP 38.209 35.685 36.968 4 4 8 165 165 ILE 38.873 40.264 39.575 4 4 8 166 166 SER 41.470 39.189 40.724 4 2 6 167 167 HIS 43.412 45.290 44.548 4 6 10 168 168 VAL 46.558 46.755 46.643 4 3 7 169 169 LEU 48.038 48.777 48.409 4 4 8 170 170 ARG 51.535 50.816 51.079 4 7 11 171 171 GLU 54.128 55.117 54.680 4 5 9 172 172 ASP 57.729 56.484 57.110 4 4 8 173 173 GLN 60.359 63.798 62.530 3 5 8 ENDMDL Model RMS deviations: 17.2832 17.6240 17.4579 691 720 1411 MODEL 4 1 1 GLY 39.346 .000 39.346 4 0 4 2 2 HIS 36.829 39.024 38.161 4 6 10 3 3 HIS 33.707 32.515 32.997 4 6 10 4 4 HIS 30.137 32.314 31.461 4 6 10 5 5 HIS 26.950 24.930 25.757 4 6 10 6 6 HIS 23.758 26.255 25.286 4 6 10 7 7 HIS 21.308 19.578 20.288 4 6 10 8 8 LEU 18.356 20.559 19.489 4 4 8 9 9 GLU 16.328 13.130 14.638 4 5 9 10 10 CYS 13.514 15.825 14.326 4 2 6 11 11 SER 12.273 10.792 11.800 4 2 6 12 12 SER 12.436 12.938 12.605 4 2 6 13 13 ASP 9.312 10.048 9.687 4 4 8 14 14 SER 6.310 7.269 6.645 4 2 6 15 15 LEU 3.738 3.634 3.686 4 4 8 16 16 GLN .900 2.044 1.637 4 5 9 17 17 LEU .402 1.035 .785 4 4 8 18 18 HIS .336 .279 .303 4 6 10 19 19 ASN .215 .855 .623 4 4 8 20 20 VAL .109 .116 .112 4 3 7 21 21 PHE .152 1.178 .944 4 7 11 22 22 VAL .182 .627 .433 4 3 7 23 23 TYR .377 .638 .565 4 8 12 24 24 GLY .416 .000 .416 4 0 4 25 25 SER .303 1.347 .816 4 2 6 26 26 PHE .398 1.044 .867 4 7 11 27 27 GLN .647 1.221 1.007 4 5 9 28 28 ASP .230 .885 .646 4 4 8 29 29 PRO .233 .267 .248 4 3 7 30 30 ASP .369 .854 .658 4 4 8 31 31 VAL .378 1.156 .809 4 3 7 32 32 ILE .173 .256 .218 4 4 8 33 33 ASN .207 .362 .295 4 4 8 34 34 VAL .451 .860 .658 4 3 7 35 35 MET .512 .461 .487 4 4 8 36 36 LEU .428 .415 .422 4 4 8 37 37 ASP .192 .866 .627 4 4 8 38 38 ARG .260 2.885 2.307 4 7 11 39 39 THR .180 .347 .265 4 3 7 40 40 PRO .148 .305 .229 4 3 7 41 41 GLU .144 .966 .727 4 5 9 42 42 ILE .131 .336 .255 4 4 8 43 43 VAL .174 .255 .213 4 3 7 44 44 SER .331 .455 .377 4 2 6 45 45 ALA .283 .228 .273 4 1 5 46 46 THR .267 .389 .325 4 3 7 47 47 LEU .194 .193 .193 4 4 8 48 48 PRO .236 .335 .282 4 3 7 49 49 GLY .200 .000 .200 4 0 4 50 50 PHE .224 1.143 .921 4 7 11 51 51 GLN .394 .978 .775 4 5 9 52 52 ARG .667 2.062 1.693 4 7 11 53 53 PHE .942 1.350 1.218 4 7 11 54 54 ARG 1.727 4.196 3.506 4 7 11 55 55 LEU 1.884 5.419 4.057 4 4 8 56 56 LYS 2.953 3.732 3.408 4 5 9 57 57 GLY 2.194 .000 2.194 4 0 4 58 58 ARG 1.162 1.481 1.373 4 7 11 59 59 LEU .713 .445 .594 4 4 8 60 60 TYR .588 1.155 1.002 4 8 12 61 61 PRO .892 .881 .887 4 3 7 62 62 CYS .286 .267 .280 4 2 6 63 63 ILE .274 .349 .314 4 4 8 64 64 VAL .262 .217 .244 4 3 7 65 65 PRO .294 .331 .311 4 3 7 66 66 SER .216 .247 .227 4 2 6 67 67 GLU .180 .849 .644 4 5 9 68 68 LYS .494 1.858 1.423 4 5 9 69 69 GLY .258 .000 .258 4 0 4 70 70 GLU .369 1.060 .827 4 5 9 71 71 VAL .247 .276 .260 4 3 7 72 72 HIS .435 .759 .649 4 6 10 73 73 GLY .283 .000 .283 4 0 4 74 74 LYS .203 .525 .414 4 5 9 75 75 VAL .118 .217 .168 4 3 7 76 76 LEU .203 .884 .641 4 4 8 77 77 MET .313 1.597 1.151 4 4 8 78 78 GLY .515 .000 .515 4 0 4 79 79 VAL .631 1.480 1.080 4 3 7 80 80 THR .324 .701 .520 4 3 7 81 81 SER .325 1.074 .675 4 2 6 82 82 ASP .634 1.137 .921 4 4 8 83 83 GLU .635 2.094 1.617 4 5 9 84 84 LEU .551 .741 .653 4 4 8 85 85 GLU .577 1.156 .944 4 5 9 86 86 ASN .647 .981 .831 4 4 8 87 87 LEU .553 .702 .632 4 4 8 88 88 ASP .589 .825 .717 4 4 8 89 89 ALA .469 .545 .485 4 1 5 90 90 VAL .322 .634 .481 4 3 7 91 91 GLU .284 1.573 1.187 4 5 9 92 92 GLY .547 .000 .547 4 0 4 93 93 ASN .873 1.444 1.193 4 4 8 94 94 GLU .794 1.400 1.170 4 5 9 95 95 TYR .606 .977 .871 4 8 12 96 96 GLU .361 2.262 1.703 4 5 9 97 97 ARG .168 .660 .536 4 7 11 98 98 VAL .133 .157 .144 4 3 7 99 99 THR .161 .591 .406 4 3 7 100 100 VAL .235 .220 .229 4 3 7 101 101 GLY .303 .000 .303 4 0 4 102 102 ILE .321 .335 .328 4 4 8 103 103 VAL .345 .390 .365 4 3 7 104 104 ARG .341 .767 .645 4 7 11 105 105 GLU .360 1.433 1.095 4 5 9 106 106 ASP .636 1.828 1.369 4 4 8 107 107 ASN .892 1.655 1.329 4 4 8 108 108 SER .732 1.186 .909 4 2 6 109 109 GLU .402 2.002 1.516 4 5 9 110 110 LYS .446 .640 .562 4 5 9 111 111 MET .387 .536 .467 4 4 8 112 112 ALA .356 .423 .371 4 1 5 113 113 VAL .208 .169 .192 4 3 7 114 114 LYS .171 .739 .563 4 5 9 115 115 THR .066 .045 .058 4 3 7 116 116 TYR .159 .750 .620 4 8 12 117 117 MET .215 .256 .237 4 4 8 118 118 TRP .345 .498 .460 4 10 14 119 119 ILE .401 .815 .643 4 4 8 120 120 ASN 1.080 1.703 1.426 4 4 8 121 121 LYS 1.009 .976 .991 4 5 9 122 122 ALA 1.199 1.665 1.305 4 1 5 123 123 ASP .720 .999 .870 4 4 8 124 124 PRO .841 1.553 1.199 4 3 7 125 125 ASP 1.168 2.054 1.671 4 4 8 126 126 MET 1.680 .994 1.380 4 4 8 127 127 PHE 1.952 2.964 2.641 4 7 11 128 128 GLY 1.298 .000 1.298 4 0 4 129 129 GLU 1.224 2.686 2.162 4 5 9 130 130 TRP 2.583 2.930 2.835 4 10 14 131 131 ASN 3.988 4.019 4.004 4 4 8 132 132 PHE 4.129 6.694 5.892 4 7 11 133 133 GLU 3.647 2.776 3.192 4 5 9 134 134 GLU 6.080 7.235 6.746 4 5 9 135 135 TRP 7.032 10.093 9.321 4 10 14 136 136 LYS 5.488 3.012 4.292 4 5 9 137 137 ARG 7.558 8.960 8.477 4 7 11 138 138 LEU 9.671 10.554 10.122 4 4 8 139 139 HIS 8.545 8.408 8.463 4 6 10 140 140 LYS 8.280 7.340 7.772 4 5 9 141 141 LYS 11.338 13.677 12.691 4 5 9 142 142 LYS 11.650 13.187 12.527 4 5 9 143 143 PHE 10.387 8.329 9.131 4 7 11 144 144 ILE 12.310 11.369 11.849 4 4 8 145 145 GLU 14.797 16.591 15.819 4 5 9 146 146 THR 13.936 12.930 13.514 4 3 7 147 147 PHE 13.134 9.231 10.814 4 7 11 148 148 LYS 16.189 18.790 17.681 4 5 9 149 149 LYS 17.084 18.419 17.838 4 5 9 150 150 ILE 15.334 12.566 14.019 4 4 8 151 151 MET 16.790 15.594 16.203 4 4 8 152 152 GLU 19.646 21.680 20.801 4 5 9 153 153 CYS 19.448 18.469 19.128 4 2 6 154 154 LYS 19.732 16.755 18.139 4 5 9 155 155 LYS 21.347 23.467 22.549 4 5 9 156 156 LYS 23.742 23.835 23.794 4 5 9 157 157 PRO 26.079 24.431 25.386 4 3 7 158 158 GLN 29.254 29.968 29.653 4 5 9 159 159 GLY 31.521 .000 31.521 4 0 4 160 160 GLN 32.481 36.044 34.506 4 5 9 161 161 GLY 31.265 .000 31.265 4 0 4 162 162 ASN 31.885 29.919 30.918 4 4 8 163 163 ASP 33.722 34.181 33.953 4 4 8 164 164 ASP 36.102 37.643 36.880 4 4 8 165 165 ILE 38.373 37.356 37.868 4 4 8 166 166 SER 41.439 42.211 41.698 4 2 6 167 167 HIS 43.937 45.894 45.121 4 6 10 168 168 VAL 46.471 46.048 46.290 4 3 7 169 169 LEU 47.858 46.547 47.207 4 4 8 170 170 ARG 51.105 52.946 52.284 4 7 11 171 171 GLU 53.720 50.777 52.106 4 5 9 172 172 ASP 56.756 58.034 57.399 4 4 8 173 173 GLN 58.985 59.618 59.382 3 5 8 ENDMDL Model RMS deviations: 15.5392 16.1679 15.8631 691 720 1411 MODEL 5 1 1 GLY 30.832 .000 30.832 4 0 4 2 2 HIS 27.997 29.075 28.648 4 6 10 3 3 HIS 24.834 23.665 24.139 4 6 10 4 4 HIS 22.264 22.792 22.582 4 6 10 5 5 HIS 19.293 18.796 18.997 4 6 10 6 6 HIS 17.407 16.946 17.132 4 6 10 7 7 HIS 14.557 15.463 15.107 4 6 10 8 8 LEU 12.554 12.552 12.553 4 4 8 9 9 GLU 9.632 10.857 10.331 4 5 9 10 10 CYS 7.591 7.547 7.576 4 2 6 11 11 SER 5.521 6.820 5.985 4 2 6 12 12 SER 3.702 5.387 4.337 4 2 6 13 13 ASP 2.848 3.706 3.305 4 4 8 14 14 SER 2.557 4.417 3.296 4 2 6 15 15 LEU 1.619 2.972 2.393 4 4 8 16 16 GLN .327 2.860 2.143 4 5 9 17 17 LEU .263 .859 .635 4 4 8 18 18 HIS .184 .321 .274 4 6 10 19 19 ASN .165 .304 .244 4 4 8 20 20 VAL .133 .274 .206 4 3 7 21 21 PHE .198 .657 .537 4 7 11 22 22 VAL .237 1.552 1.032 4 3 7 23 23 TYR .474 .959 .830 4 8 12 24 24 GLY .322 .000 .322 4 0 4 25 25 SER .345 1.373 .841 4 2 6 26 26 PHE .480 1.095 .920 4 7 11 27 27 GLN .330 1.702 1.288 4 5 9 28 28 ASP .460 1.120 .856 4 4 8 29 29 PRO .291 .154 .242 4 3 7 30 30 ASP .486 1.207 .920 4 4 8 31 31 VAL .682 1.664 1.205 4 3 7 32 32 ILE .405 .465 .436 4 4 8 33 33 ASN .466 .621 .549 4 4 8 34 34 VAL .408 .806 .611 4 3 7 35 35 MET .162 .313 .249 4 4 8 36 36 LEU .351 .190 .282 4 4 8 37 37 ASP .497 1.057 .826 4 4 8 38 38 ARG .388 3.538 2.832 4 7 11 39 39 THR .305 .431 .364 4 3 7 40 40 PRO .298 .337 .316 4 3 7 41 41 GLU .301 1.463 1.109 4 5 9 42 42 ILE .137 .147 .142 4 4 8 43 43 VAL .148 .162 .154 4 3 7 44 44 SER .150 .205 .170 4 2 6 45 45 ALA .155 .167 .158 4 1 5 46 46 THR .166 .168 .167 4 3 7 47 47 LEU .135 .156 .146 4 4 8 48 48 PRO .254 .199 .232 4 3 7 49 49 GLY .174 .000 .174 4 0 4 50 50 PHE .166 .778 .629 4 7 11 51 51 GLN .332 1.100 .849 4 5 9 52 52 ARG .496 3.138 2.521 4 7 11 53 53 PHE .305 1.119 .911 4 7 11 54 54 ARG .823 2.823 2.306 4 7 11 55 55 LEU .967 2.650 1.995 4 4 8 56 56 LYS .823 2.400 1.871 4 5 9 57 57 GLY .842 .000 .842 4 0 4 58 58 ARG .311 1.126 .917 4 7 11 59 59 LEU .451 .461 .456 4 4 8 60 60 TYR .350 .730 .630 4 8 12 61 61 PRO .336 .369 .351 4 3 7 62 62 CYS .238 .476 .337 4 2 6 63 63 ILE .209 .278 .246 4 4 8 64 64 VAL .271 .290 .280 4 3 7 65 65 PRO .204 .207 .205 4 3 7 66 66 SER .151 .162 .155 4 2 6 67 67 GLU .153 1.051 .790 4 5 9 68 68 LYS .196 1.183 .892 4 5 9 69 69 GLY .164 .000 .164 4 0 4 70 70 GLU .165 .745 .566 4 5 9 71 71 VAL .161 .168 .164 4 3 7 72 72 HIS .227 .401 .342 4 6 10 73 73 GLY .118 .000 .118 4 0 4 74 74 LYS .087 1.363 1.017 4 5 9 75 75 VAL .155 .154 .155 4 3 7 76 76 LEU .175 .919 .662 4 4 8 77 77 MET .266 .679 .516 4 4 8 78 78 GLY .281 .000 .281 4 0 4 79 79 VAL .218 .518 .377 4 3 7 80 80 THR .156 .571 .392 4 3 7 81 81 SER .296 .838 .541 4 2 6 82 82 ASP .413 1.236 .921 4 4 8 83 83 GLU .155 1.893 1.415 4 5 9 84 84 LEU .284 .570 .450 4 4 8 85 85 GLU .608 1.391 1.113 4 5 9 86 86 ASN .589 .851 .732 4 4 8 87 87 LEU .705 .566 .639 4 4 8 88 88 ASP .744 1.258 1.033 4 4 8 89 89 ALA .596 .588 .595 4 1 5 90 90 VAL .443 .691 .563 4 3 7 91 91 GLU .706 1.326 1.095 4 5 9 92 92 GLY .739 .000 .739 4 0 4 93 93 ASN .552 1.035 .829 4 4 8 94 94 GLU .600 1.314 1.058 4 5 9 95 95 TYR .358 .824 .704 4 8 12 96 96 GLU .217 1.281 .966 4 5 9 97 97 ARG .265 1.784 1.432 4 7 11 98 98 VAL .230 .166 .205 4 3 7 99 99 THR .221 1.655 1.096 4 3 7 100 100 VAL .171 .180 .175 4 3 7 101 101 GLY .165 .000 .165 4 0 4 102 102 ILE .127 .183 .158 4 4 8 103 103 VAL .332 .361 .345 4 3 7 104 104 ARG .453 1.702 1.385 4 7 11 105 105 GLU .540 1.734 1.342 4 5 9 106 106 ASP .499 1.815 1.331 4 4 8 107 107 ASN 1.026 1.076 1.051 4 4 8 108 108 SER .811 .710 .779 4 2 6 109 109 GLU .636 2.212 1.702 4 5 9 110 110 LYS .275 1.219 .927 4 5 9 111 111 MET .262 .547 .429 4 4 8 112 112 ALA .214 .269 .226 4 1 5 113 113 VAL .212 .219 .215 4 3 7 114 114 LYS .223 .839 .643 4 5 9 115 115 THR .287 .347 .314 4 3 7 116 116 TYR .266 1.108 .917 4 8 12 117 117 MET .298 .509 .417 4 4 8 118 118 TRP .269 .324 .309 4 10 14 119 119 ILE .359 .421 .391 4 4 8 120 120 ASN 1.203 1.183 1.193 4 4 8 121 121 LYS .515 .851 .721 4 5 9 122 122 ALA .915 .736 .882 4 1 5 123 123 ASP .895 2.398 1.810 4 4 8 124 124 PRO .846 1.077 .952 4 3 7 125 125 ASP 1.102 2.412 1.875 4 4 8 126 126 MET 1.268 1.068 1.172 4 4 8 127 127 PHE 1.797 3.748 3.180 4 7 11 128 128 GLY 2.275 .000 2.275 4 0 4 129 129 GLU 2.191 3.112 2.741 4 5 9 130 130 TRP 1.862 1.790 1.811 4 10 14 131 131 ASN 1.760 2.416 2.113 4 4 8 132 132 PHE 1.275 3.549 2.933 4 7 11 133 133 GLU 2.451 3.950 3.367 4 5 9 134 134 GLU 2.615 3.291 3.009 4 5 9 135 135 TRP 1.796 1.999 1.943 4 10 14 136 136 LYS 2.277 3.502 3.020 4 5 9 137 137 ARG 3.429 6.599 5.656 4 7 11 138 138 LEU 3.588 4.216 3.914 4 4 8 139 139 HIS 2.755 2.368 2.530 4 6 10 140 140 LYS 3.813 6.478 5.456 4 5 9 141 141 LYS 4.662 6.713 5.890 4 5 9 142 142 LYS 4.347 4.248 4.292 4 5 9 143 143 PHE 4.946 6.307 5.849 4 7 11 144 144 ILE 6.025 6.343 6.186 4 4 8 145 145 GLU 6.424 5.818 6.095 4 5 9 146 146 THR 6.580 6.070 6.367 4 3 7 147 147 PHE 7.472 7.266 7.342 4 7 11 148 148 LYS 8.884 9.671 9.329 4 5 9 149 149 LYS 9.373 8.943 9.136 4 5 9 150 150 ILE 9.694 8.729 9.225 4 4 8 151 151 MET 10.777 9.995 10.394 4 4 8 152 152 GLU 12.136 12.628 12.412 4 5 9 153 153 CYS 12.780 12.531 12.697 4 2 6 154 154 LYS 13.276 12.494 12.847 4 5 9 155 155 LYS 13.953 15.553 14.863 4 5 9 156 156 LYS 13.553 14.476 14.073 4 5 9 157 157 PRO 14.237 16.168 15.095 4 3 7 158 158 GLN 14.734 11.663 13.117 4 5 9 159 159 GLY 14.327 .000 14.327 4 0 4 160 160 GLN 16.348 14.403 15.298 4 5 9 161 161 GLY 18.257 .000 18.257 4 0 4 162 162 ASN 21.156 22.647 21.914 4 4 8 163 163 ASP 24.032 22.462 23.260 4 4 8 164 164 ASP 27.357 27.597 27.477 4 4 8 165 165 ILE 30.303 30.202 30.253 4 4 8 166 166 SER 33.656 34.706 34.010 4 2 6 167 167 HIS 36.452 37.758 37.241 4 6 10 168 168 VAL 39.285 39.923 39.560 4 3 7 169 169 LEU 41.465 40.777 41.122 4 4 8 170 170 ARG 44.333 45.838 45.297 4 7 11 171 171 GLU 46.989 46.709 46.834 4 5 9 172 172 ASP 49.463 49.167 49.315 4 4 8 173 173 GLN 51.703 54.035 53.172 3 5 8 ENDMDL Model RMS deviations: 11.7787 12.5281 12.1669 691 720 1411 MODEL 6 1 1 GLY 29.969 .000 29.969 4 0 4 2 2 HIS 28.812 30.275 29.699 4 6 10 3 3 HIS 26.080 24.758 25.295 4 6 10 4 4 HIS 22.717 24.289 23.673 4 6 10 5 5 HIS 21.264 21.172 21.209 4 6 10 6 6 HIS 19.168 17.504 18.188 4 6 10 7 7 HIS 17.590 20.336 19.284 4 6 10 8 8 LEU 15.120 14.249 14.691 4 4 8 9 9 GLU 12.200 14.327 13.423 4 5 9 10 10 CYS 10.416 10.188 10.341 4 2 6 11 11 SER 7.600 7.552 7.584 4 2 6 12 12 SER 7.112 9.101 7.831 4 2 6 13 13 ASP 4.812 5.778 5.317 4 4 8 14 14 SER 2.661 3.696 3.046 4 2 6 15 15 LEU 1.693 2.593 2.190 4 4 8 16 16 GLN .471 2.649 1.999 4 5 9 17 17 LEU .436 1.176 .887 4 4 8 18 18 HIS .300 .128 .214 4 6 10 19 19 ASN .171 .929 .668 4 4 8 20 20 VAL .103 .194 .149 4 3 7 21 21 PHE .149 1.205 .965 4 7 11 22 22 VAL .327 .740 .544 4 3 7 23 23 TYR .849 .655 .725 4 8 12 24 24 GLY .797 .000 .797 4 0 4 25 25 SER .795 1.392 1.033 4 2 6 26 26 PHE .637 1.146 .992 4 7 11 27 27 GLN .928 1.424 1.229 4 5 9 28 28 ASP .485 1.046 .815 4 4 8 29 29 PRO .525 .535 .529 4 3 7 30 30 ASP .637 1.062 .876 4 4 8 31 31 VAL .667 1.260 .967 4 3 7 32 32 ILE .677 .535 .610 4 4 8 33 33 ASN .755 .670 .714 4 4 8 34 34 VAL .918 1.174 1.035 4 3 7 35 35 MET .901 1.052 .979 4 4 8 36 36 LEU .948 .770 .864 4 4 8 37 37 ASP .802 1.241 1.045 4 4 8 38 38 ARG .571 2.415 1.957 4 7 11 39 39 THR .588 .575 .583 4 3 7 40 40 PRO .537 .620 .574 4 3 7 41 41 GLU .507 .862 .726 4 5 9 42 42 ILE .137 .110 .124 4 4 8 43 43 VAL .165 .285 .225 4 3 7 44 44 SER .266 .280 .270 4 2 6 45 45 ALA .239 .209 .233 4 1 5 46 46 THR .265 .295 .279 4 3 7 47 47 LEU .277 .297 .287 4 4 8 48 48 PRO .296 .285 .291 4 3 7 49 49 GLY .286 .000 .286 4 0 4 50 50 PHE .285 .776 .643 4 7 11 51 51 GLN .324 .907 .710 4 5 9 52 52 ARG .223 1.458 1.171 4 7 11 53 53 PHE .413 1.061 .883 4 7 11 54 54 ARG .534 3.891 3.121 4 7 11 55 55 LEU 1.757 4.437 3.374 4 4 8 56 56 LYS 3.424 4.843 4.271 4 5 9 57 57 GLY 2.915 .000 2.915 4 0 4 58 58 ARG 2.237 2.272 2.259 4 7 11 59 59 LEU 1.810 1.196 1.534 4 4 8 60 60 TYR 1.388 2.229 1.989 4 8 12 61 61 PRO 1.209 1.386 1.288 4 3 7 62 62 CYS .571 .509 .551 4 2 6 63 63 ILE .385 .473 .431 4 4 8 64 64 VAL .375 .467 .417 4 3 7 65 65 PRO .393 .398 .395 4 3 7 66 66 SER .413 .374 .400 4 2 6 67 67 GLU .489 1.066 .859 4 5 9 68 68 LYS .622 1.354 1.091 4 5 9 69 69 GLY .399 .000 .399 4 0 4 70 70 GLU .321 .721 .578 4 5 9 71 71 VAL .249 .255 .252 4 3 7 72 72 HIS .352 .500 .447 4 6 10 73 73 GLY .243 .000 .243 4 0 4 74 74 LYS .160 1.118 .840 4 5 9 75 75 VAL .129 .213 .170 4 3 7 76 76 LEU .408 .573 .497 4 4 8 77 77 MET .679 1.744 1.323 4 4 8 78 78 GLY .890 .000 .890 4 0 4 79 79 VAL .639 .698 .665 4 3 7 80 80 THR .571 .837 .698 4 3 7 81 81 SER .483 .941 .671 4 2 6 82 82 ASP .364 .935 .709 4 4 8 83 83 GLU .274 .959 .738 4 5 9 84 84 LEU .313 .622 .492 4 4 8 85 85 GLU .488 2.007 1.531 4 5 9 86 86 ASN .556 .673 .617 4 4 8 87 87 LEU .639 .490 .569 4 4 8 88 88 ASP .625 1.099 .894 4 4 8 89 89 ALA .603 .597 .602 4 1 5 90 90 VAL .582 .966 .771 4 3 7 91 91 GLU .624 1.308 1.060 4 5 9 92 92 GLY .715 .000 .715 4 0 4 93 93 ASN .545 1.031 .825 4 4 8 94 94 GLU .868 .874 .871 4 5 9 95 95 TYR .910 .910 .910 4 8 12 96 96 GLU .963 2.043 1.652 4 5 9 97 97 ARG .870 1.237 1.118 4 7 11 98 98 VAL .487 .663 .569 4 3 7 99 99 THR .347 .510 .424 4 3 7 100 100 VAL .201 .340 .269 4 3 7 101 101 GLY .362 .000 .362 4 0 4 102 102 ILE .318 .290 .304 4 4 8 103 103 VAL .384 .416 .398 4 3 7 104 104 ARG .278 .579 .492 4 7 11 105 105 GLU .185 1.202 .904 4 5 9 106 106 ASP .375 .953 .724 4 4 8 107 107 ASN .794 1.617 1.274 4 4 8 108 108 SER .710 1.059 .843 4 2 6 109 109 GLU .408 2.052 1.553 4 5 9 110 110 LYS .412 2.829 2.126 4 5 9 111 111 MET .350 .417 .385 4 4 8 112 112 ALA .360 .425 .374 4 1 5 113 113 VAL .374 .268 .333 4 3 7 114 114 LYS .255 .840 .649 4 5 9 115 115 THR .465 .737 .597 4 3 7 116 116 TYR .524 1.145 .983 4 8 12 117 117 MET .425 .413 .419 4 4 8 118 118 TRP .267 .372 .345 4 10 14 119 119 ILE .430 .836 .665 4 4 8 120 120 ASN .735 .848 .793 4 4 8 121 121 LYS .774 1.201 1.033 4 5 9 122 122 ALA .753 .695 .742 4 1 5 123 123 ASP 1.469 1.365 1.418 4 4 8 124 124 PRO 2.446 3.297 2.842 4 3 7 125 125 ASP 1.730 2.870 2.370 4 4 8 126 126 MET 1.613 1.203 1.423 4 4 8 127 127 PHE 1.502 2.875 2.466 4 7 11 128 128 GLY 1.584 .000 1.584 4 0 4 129 129 GLU 1.899 3.200 2.700 4 5 9 130 130 TRP 2.394 3.572 3.279 4 10 14 131 131 ASN 2.930 4.271 3.662 4 4 8 132 132 PHE 3.532 8.090 6.796 4 7 11 133 133 GLU 2.070 4.804 3.837 4 5 9 134 134 GLU 1.053 3.668 2.823 4 5 9 135 135 TRP 1.727 4.437 3.862 4 10 14 136 136 LYS 1.902 5.480 4.277 4 5 9 137 137 ARG 2.166 5.251 4.388 4 7 11 138 138 LEU 2.574 4.981 3.965 4 4 8 139 139 HIS 1.842 3.635 3.047 4 6 10 140 140 LYS 2.631 5.023 4.134 4 5 9 141 141 LYS 3.487 6.269 5.219 4 5 9 142 142 LYS 3.242 5.070 4.354 4 5 9 143 143 PHE 4.062 4.999 4.680 4 7 11 144 144 ILE 5.249 5.878 5.572 4 4 8 145 145 GLU 5.535 5.460 5.493 4 5 9 146 146 THR 5.795 5.243 5.565 4 3 7 147 147 PHE 7.476 8.055 7.850 4 7 11 148 148 LYS 9.055 9.905 9.536 4 5 9 149 149 LYS 9.592 8.250 8.872 4 5 9 150 150 ILE 10.628 9.484 10.072 4 4 8 151 151 MET 12.231 10.536 11.415 4 4 8 152 152 GLU 13.011 13.180 13.105 4 5 9 153 153 CYS 13.942 12.974 13.627 4 2 6 154 154 LYS 16.028 15.612 15.799 4 5 9 155 155 LYS 16.340 17.190 16.818 4 5 9 156 156 LYS 18.447 21.966 20.477 4 5 9 157 157 PRO 20.233 18.608 19.553 4 3 7 158 158 GLN 23.280 24.360 23.886 4 5 9 159 159 GLY 26.231 .000 26.231 4 0 4 160 160 GLN 26.624 23.287 24.826 4 5 9 161 161 GLY 27.716 .000 27.716 4 0 4 162 162 ASN 30.056 28.537 29.307 4 4 8 163 163 ASP 32.006 32.315 32.161 4 4 8 164 164 ASP 35.170 34.367 34.771 4 4 8 165 165 ILE 37.144 37.357 37.250 4 4 8 166 166 SER 40.528 40.170 40.409 4 2 6 167 167 HIS 43.311 41.054 41.972 4 6 10 168 168 VAL 45.117 45.510 45.286 4 3 7 169 169 LEU 47.403 47.364 47.383 4 4 8 170 170 ARG 50.224 49.172 49.557 4 7 11 171 171 GLU 53.282 53.067 53.163 4 5 9 172 172 ASP 55.975 56.740 56.359 4 4 8 173 173 GLN 58.759 59.283 59.087 3 5 8 ENDMDL Model RMS deviations: 13.8681 14.3699 14.1264 691 720 1411 MODEL 7 1 1 GLY 47.411 .000 47.411 4 0 4 2 2 HIS 43.703 43.657 43.676 4 6 10 3 3 HIS 39.496 40.113 39.868 4 6 10 4 4 HIS 36.266 36.162 36.203 4 6 10 5 5 HIS 32.436 31.363 31.797 4 6 10 6 6 HIS 28.614 29.594 29.206 4 6 10 7 7 HIS 24.742 24.567 24.637 4 6 10 8 8 LEU 20.467 20.953 20.711 4 4 8 9 9 GLU 16.945 17.917 17.492 4 5 9 10 10 CYS 12.779 12.256 12.607 4 2 6 11 11 SER 9.251 10.879 9.824 4 2 6 12 12 SER 6.095 4.818 5.701 4 2 6 13 13 ASP 6.973 9.260 8.197 4 4 8 14 14 SER 4.764 4.425 4.654 4 2 6 15 15 LEU 3.897 7.501 5.977 4 4 8 16 16 GLN 1.060 4.302 3.283 4 5 9 17 17 LEU .240 .835 .614 4 4 8 18 18 HIS .128 .308 .252 4 6 10 19 19 ASN .093 .372 .271 4 4 8 20 20 VAL .205 .242 .222 4 3 7 21 21 PHE .180 .648 .528 4 7 11 22 22 VAL .426 .470 .446 4 3 7 23 23 TYR .368 .829 .710 4 8 12 24 24 GLY .421 .000 .421 4 0 4 25 25 SER .506 1.022 .720 4 2 6 26 26 PHE .405 1.098 .909 4 7 11 27 27 GLN .515 2.195 1.672 4 5 9 28 28 ASP .587 1.011 .827 4 4 8 29 29 PRO .615 .565 .594 4 3 7 30 30 ASP .731 1.120 .945 4 4 8 31 31 VAL .674 1.009 .834 4 3 7 32 32 ILE .623 .525 .576 4 4 8 33 33 ASN .820 .993 .911 4 4 8 34 34 VAL .813 1.894 1.383 4 3 7 35 35 MET .733 .732 .733 4 4 8 36 36 LEU .784 .667 .728 4 4 8 37 37 ASP .819 1.191 1.022 4 4 8 38 38 ARG .725 2.787 2.266 4 7 11 39 39 THR .508 .586 .543 4 3 7 40 40 PRO .345 .394 .366 4 3 7 41 41 GLU .216 1.223 .923 4 5 9 42 42 ILE .185 .171 .178 4 4 8 43 43 VAL .177 .291 .233 4 3 7 44 44 SER .223 .252 .233 4 2 6 45 45 ALA .178 .174 .178 4 1 5 46 46 THR .185 .224 .203 4 3 7 47 47 LEU .136 .115 .126 4 4 8 48 48 PRO .130 .170 .149 4 3 7 49 49 GLY .098 .000 .098 4 0 4 50 50 PHE .161 .762 .616 4 7 11 51 51 GLN .176 1.045 .788 4 5 9 52 52 ARG .184 1.389 1.114 4 7 11 53 53 PHE .229 .857 .697 4 7 11 54 54 ARG .573 2.841 2.292 4 7 11 55 55 LEU 1.136 2.430 1.897 4 4 8 56 56 LYS 1.008 3.217 2.490 4 5 9 57 57 GLY 1.731 .000 1.731 4 0 4 58 58 ARG 1.458 2.612 2.261 4 7 11 59 59 LEU .803 .326 .612 4 4 8 60 60 TYR .192 .891 .736 4 8 12 61 61 PRO .123 .158 .139 4 3 7 62 62 CYS .184 1.732 1.011 4 2 6 63 63 ILE .130 .140 .135 4 4 8 64 64 VAL .096 .116 .105 4 3 7 65 65 PRO .102 .109 .105 4 3 7 66 66 SER .130 .089 .118 4 2 6 67 67 GLU .189 1.012 .765 4 5 9 68 68 LYS .247 .679 .532 4 5 9 69 69 GLY .200 .000 .200 4 0 4 70 70 GLU .109 .811 .609 4 5 9 71 71 VAL .199 .159 .183 4 3 7 72 72 HIS .186 .428 .351 4 6 10 73 73 GLY .162 .000 .162 4 0 4 74 74 LYS .156 .518 .400 4 5 9 75 75 VAL .200 .184 .193 4 3 7 76 76 LEU .255 .569 .441 4 4 8 77 77 MET .335 .619 .498 4 4 8 78 78 GLY .273 .000 .273 4 0 4 79 79 VAL .282 .675 .491 4 3 7 80 80 THR .371 .630 .499 4 3 7 81 81 SER .559 1.020 .745 4 2 6 82 82 ASP .801 2.020 1.537 4 4 8 83 83 GLU .689 1.091 .934 4 5 9 84 84 LEU .355 .598 .492 4 4 8 85 85 GLU .179 1.511 1.132 4 5 9 86 86 ASN .134 1.182 .841 4 4 8 87 87 LEU .250 .321 .287 4 4 8 88 88 ASP .440 .828 .663 4 4 8 89 89 ALA .440 .474 .447 4 1 5 90 90 VAL .344 .574 .457 4 3 7 91 91 GLU .175 1.136 .854 4 5 9 92 92 GLY .481 .000 .481 4 0 4 93 93 ASN .587 1.322 1.022 4 4 8 94 94 GLU .393 .952 .756 4 5 9 95 95 TYR .431 1.174 .991 4 8 12 96 96 GLU .382 1.293 .997 4 5 9 97 97 ARG .397 .788 .672 4 7 11 98 98 VAL .328 .290 .312 4 3 7 99 99 THR .263 .690 .494 4 3 7 100 100 VAL .168 .145 .159 4 3 7 101 101 GLY .185 .000 .185 4 0 4 102 102 ILE .240 .235 .237 4 4 8 103 103 VAL .246 .348 .294 4 3 7 104 104 ARG .185 .937 .756 4 7 11 105 105 GLU .389 1.772 1.346 4 5 9 106 106 ASP .830 1.780 1.389 4 4 8 107 107 ASN 1.587 1.846 1.722 4 4 8 108 108 SER .905 1.972 1.357 4 2 6 109 109 GLU .348 1.279 .981 4 5 9 110 110 LYS .348 .795 .636 4 5 9 111 111 MET .241 .707 .528 4 4 8 112 112 ALA .140 .146 .141 4 1 5 113 113 VAL .143 .141 .142 4 3 7 114 114 LYS .216 .839 .642 4 5 9 115 115 THR .092 .142 .117 4 3 7 116 116 TYR .075 1.103 .901 4 8 12 117 117 MET .117 .267 .206 4 4 8 118 118 TRP .166 .271 .245 4 10 14 119 119 ILE .499 .893 .723 4 4 8 120 120 ASN 1.051 2.080 1.648 4 4 8 121 121 LYS 1.164 1.395 1.297 4 5 9 122 122 ALA 1.550 2.026 1.656 4 1 5 123 123 ASP 1.172 .971 1.076 4 4 8 124 124 PRO 1.260 1.205 1.237 4 3 7 125 125 ASP 1.390 3.521 2.677 4 4 8 126 126 MET 1.419 1.015 1.233 4 4 8 127 127 PHE 1.258 2.079 1.824 4 7 11 128 128 GLY 2.321 .000 2.321 4 0 4 129 129 GLU 2.780 3.485 3.191 4 5 9 130 130 TRP 2.362 7.495 6.459 4 10 14 131 131 ASN 1.074 1.566 1.343 4 4 8 132 132 PHE 2.355 7.510 6.157 4 7 11 133 133 GLU 4.296 8.309 6.823 4 5 9 134 134 GLU 4.528 7.012 6.036 4 5 9 135 135 TRP 3.647 7.175 6.369 4 10 14 136 136 LYS 3.300 4.114 3.774 4 5 9 137 137 ARG 7.463 12.374 10.848 4 7 11 138 138 LEU 8.793 10.666 9.775 4 4 8 139 139 HIS 6.079 5.792 5.908 4 6 10 140 140 LYS 6.310 9.119 7.994 4 5 9 141 141 LYS 9.424 14.825 12.711 4 5 9 142 142 LYS 7.775 7.849 7.816 4 5 9 143 143 PHE 5.861 2.368 4.008 4 7 11 144 144 ILE 9.644 10.773 10.224 4 4 8 145 145 GLU 11.250 13.760 12.706 4 5 9 146 146 THR 8.954 6.527 8.004 4 3 7 147 147 PHE 9.888 8.288 8.903 4 7 11 148 148 LYS 13.692 17.102 15.678 4 5 9 149 149 LYS 13.017 13.402 13.232 4 5 9 150 150 ILE 12.076 8.463 10.427 4 4 8 151 151 MET 15.974 17.152 16.573 4 4 8 152 152 GLU 17.928 19.402 18.761 4 5 9 153 153 CYS 17.450 14.711 16.588 4 2 6 154 154 LYS 20.177 17.362 18.666 4 5 9 155 155 LYS 23.582 25.404 24.611 4 5 9 156 156 LYS 23.621 25.984 24.962 4 5 9 157 157 PRO 24.422 26.566 25.363 4 3 7 158 158 GLN 23.295 20.174 21.617 4 5 9 159 159 GLY 22.624 .000 22.624 4 0 4 160 160 GLN 22.624 25.667 24.361 4 5 9 161 161 GLY 23.420 .000 23.420 4 0 4 162 162 ASN 23.757 25.484 24.636 4 4 8 163 163 ASP 25.320 23.411 24.384 4 4 8 164 164 ASP 26.902 27.366 27.135 4 4 8 165 165 ILE 29.469 30.182 29.828 4 4 8 166 166 SER 30.940 30.641 30.841 4 2 6 167 167 HIS 32.866 33.477 33.234 4 6 10 168 168 VAL 35.009 33.526 34.381 4 3 7 169 169 LEU 36.517 38.480 37.511 4 4 8 170 170 ARG 38.476 37.275 37.716 4 7 11 171 171 GLU 39.904 38.758 39.271 4 5 9 172 172 ASP 41.852 42.780 42.318 4 4 8 173 173 GLN 43.345 44.298 43.943 3 5 8 ENDMDL Model RMS deviations: 13.3436 14.0567 13.7121 691 720 1411 MODEL 8 1 1 GLY 33.007 .000 33.007 4 0 4 2 2 HIS 29.617 31.364 30.677 4 6 10 3 3 HIS 27.603 26.149 26.740 4 6 10 4 4 HIS 24.275 25.617 25.089 4 6 10 5 5 HIS 21.880 21.523 21.666 4 6 10 6 6 HIS 18.970 22.020 20.853 4 6 10 7 7 HIS 16.054 16.618 16.395 4 6 10 8 8 LEU 14.436 15.966 15.220 4 4 8 9 9 GLU 11.827 10.891 11.317 4 5 9 10 10 CYS 12.176 13.968 12.801 4 2 6 11 11 SER 9.038 8.914 8.997 4 2 6 12 12 SER 7.186 8.877 7.791 4 2 6 13 13 ASP 4.329 4.360 4.345 4 4 8 14 14 SER 2.806 4.342 3.396 4 2 6 15 15 LEU 2.198 3.575 2.967 4 4 8 16 16 GLN .340 2.660 1.996 4 5 9 17 17 LEU .163 .872 .628 4 4 8 18 18 HIS .166 .301 .256 4 6 10 19 19 ASN .274 1.056 .772 4 4 8 20 20 VAL .234 .299 .264 4 3 7 21 21 PHE .183 .645 .526 4 7 11 22 22 VAL .487 .540 .511 4 3 7 23 23 TYR .973 1.401 1.274 4 8 12 24 24 GLY .856 .000 .856 4 0 4 25 25 SER .493 .775 .602 4 2 6 26 26 PHE .430 .977 .822 4 7 11 27 27 GLN .530 1.726 1.334 4 5 9 28 28 ASP .280 .748 .565 4 4 8 29 29 PRO .358 .418 .385 4 3 7 30 30 ASP .487 1.266 .959 4 4 8 31 31 VAL .412 1.717 1.166 4 3 7 32 32 ILE .313 .462 .395 4 4 8 33 33 ASN .191 .364 .291 4 4 8 34 34 VAL .456 .587 .516 4 3 7 35 35 MET .601 .537 .570 4 4 8 36 36 LEU .595 .542 .569 4 4 8 37 37 ASP .422 1.229 .919 4 4 8 38 38 ARG .302 1.954 1.569 4 7 11 39 39 THR .111 .208 .160 4 3 7 40 40 PRO .209 .250 .227 4 3 7 41 41 GLU .356 1.005 .786 4 5 9 42 42 ILE .405 .523 .468 4 4 8 43 43 VAL .360 .327 .346 4 3 7 44 44 SER .299 .349 .317 4 2 6 45 45 ALA .291 .265 .286 4 1 5 46 46 THR .155 .157 .156 4 3 7 47 47 LEU .155 .268 .219 4 4 8 48 48 PRO .223 .228 .225 4 3 7 49 49 GLY .231 .000 .231 4 0 4 50 50 PHE .191 .744 .604 4 7 11 51 51 GLN .233 1.036 .788 4 5 9 52 52 ARG .193 2.194 1.754 4 7 11 53 53 PHE .528 1.107 .938 4 7 11 54 54 ARG .528 3.488 2.800 4 7 11 55 55 LEU 1.071 4.041 2.956 4 4 8 56 56 LYS 2.771 4.214 3.644 4 5 9 57 57 GLY 1.340 .000 1.340 4 0 4 58 58 ARG 1.421 3.067 2.592 4 7 11 59 59 LEU .815 .420 .648 4 4 8 60 60 TYR .371 1.045 .880 4 8 12 61 61 PRO .389 .346 .371 4 3 7 62 62 CYS .323 .319 .322 4 2 6 63 63 ILE .232 .223 .228 4 4 8 64 64 VAL .188 .269 .226 4 3 7 65 65 PRO .177 .211 .192 4 3 7 66 66 SER .205 .244 .219 4 2 6 67 67 GLU .218 1.677 1.258 4 5 9 68 68 LYS .159 1.122 .843 4 5 9 69 69 GLY .207 .000 .207 4 0 4 70 70 GLU .089 .924 .692 4 5 9 71 71 VAL .086 .142 .114 4 3 7 72 72 HIS .174 .217 .201 4 6 10 73 73 GLY .255 .000 .255 4 0 4 74 74 LYS .262 .854 .660 4 5 9 75 75 VAL .310 .343 .325 4 3 7 76 76 LEU .320 .729 .563 4 4 8 77 77 MET .179 1.828 1.299 4 4 8 78 78 GLY .400 .000 .400 4 0 4 79 79 VAL .333 .501 .414 4 3 7 80 80 THR .389 .700 .544 4 3 7 81 81 SER .638 1.022 .787 4 2 6 82 82 ASP .640 1.782 1.339 4 4 8 83 83 GLU .429 1.529 1.175 4 5 9 84 84 LEU .298 .548 .441 4 4 8 85 85 GLU .296 1.816 1.368 4 5 9 86 86 ASN .367 .762 .598 4 4 8 87 87 LEU .270 .294 .282 4 4 8 88 88 ASP .093 .792 .564 4 4 8 89 89 ALA .209 .281 .225 4 1 5 90 90 VAL .321 1.432 .968 4 3 7 91 91 GLU .251 1.635 1.230 4 5 9 92 92 GLY .302 .000 .302 4 0 4 93 93 ASN .252 .715 .536 4 4 8 94 94 GLU .272 1.063 .813 4 5 9 95 95 TYR .346 .668 .581 4 8 12 96 96 GLU .349 1.510 1.149 4 5 9 97 97 ARG .356 1.608 1.301 4 7 11 98 98 VAL .305 .326 .315 4 3 7 99 99 THR .257 .600 .438 4 3 7 100 100 VAL .248 .305 .273 4 3 7 101 101 GLY .195 .000 .195 4 0 4 102 102 ILE .150 .210 .182 4 4 8 103 103 VAL .165 .201 .181 4 3 7 104 104 ARG .564 .988 .859 4 7 11 105 105 GLU .788 1.474 1.218 4 5 9 106 106 ASP .703 2.547 1.868 4 4 8 107 107 ASN .871 1.332 1.125 4 4 8 108 108 SER .749 .733 .744 4 2 6 109 109 GLU .311 2.165 1.627 4 5 9 110 110 LYS .185 1.030 .777 4 5 9 111 111 MET .238 .638 .481 4 4 8 112 112 ALA .249 .257 .251 4 1 5 113 113 VAL .282 .241 .266 4 3 7 114 114 LYS .257 .733 .573 4 5 9 115 115 THR .338 .537 .435 4 3 7 116 116 TYR .326 1.467 1.212 4 8 12 117 117 MET .264 .394 .335 4 4 8 118 118 TRP .155 .129 .137 4 10 14 119 119 ILE .145 .289 .228 4 4 8 120 120 ASN 1.016 .835 .930 4 4 8 121 121 LYS .328 1.010 .784 4 5 9 122 122 ALA 1.177 .444 1.071 4 1 5 123 123 ASP .420 1.664 1.214 4 4 8 124 124 PRO 1.115 1.310 1.203 4 3 7 125 125 ASP .987 1.757 1.425 4 4 8 126 126 MET .849 .970 .911 4 4 8 127 127 PHE 1.688 1.562 1.609 4 7 11 128 128 GLY 2.174 .000 2.174 4 0 4 129 129 GLU 2.793 3.931 3.472 4 5 9 130 130 TRP 2.661 3.260 3.101 4 10 14 131 131 ASN 3.444 4.687 4.113 4 4 8 132 132 PHE 2.680 4.069 3.626 4 7 11 133 133 GLU 1.817 2.286 2.090 4 5 9 134 134 GLU 3.116 5.500 4.596 4 5 9 135 135 TRP 2.782 3.945 3.651 4 10 14 136 136 LYS 1.406 1.138 1.264 4 5 9 137 137 ARG 2.632 5.134 4.392 4 7 11 138 138 LEU 3.284 4.594 3.993 4 4 8 139 139 HIS 1.755 2.541 2.260 4 6 10 140 140 LYS 1.782 4.633 3.652 4 5 9 141 141 LYS 3.188 6.680 5.414 4 5 9 142 142 LYS 2.711 4.097 3.549 4 5 9 143 143 PHE 2.847 5.634 4.811 4 7 11 144 144 ILE 3.694 4.366 4.044 4 4 8 145 145 GLU 4.471 5.547 5.097 4 5 9 146 146 THR 4.734 5.068 4.880 4 3 7 147 147 PHE 5.228 6.561 6.110 4 7 11 148 148 LYS 6.360 8.666 7.727 4 5 9 149 149 LYS 7.090 9.049 8.236 4 5 9 150 150 ILE 7.755 7.398 7.578 4 4 8 151 151 MET 8.828 7.982 8.415 4 4 8 152 152 GLU 10.285 12.246 11.416 4 5 9 153 153 CYS 10.787 10.502 10.692 4 2 6 154 154 LYS 11.794 10.974 11.346 4 5 9 155 155 LYS 12.881 15.993 14.691 4 5 9 156 156 LYS 12.320 15.552 14.207 4 5 9 157 157 PRO 10.268 7.996 9.362 4 3 7 158 158 GLN 10.557 14.306 12.776 4 5 9 159 159 GLY 11.189 .000 11.189 4 0 4 160 160 GLN 11.729 15.705 14.077 4 5 9 161 161 GLY 13.816 .000 13.816 4 0 4 162 162 ASN 14.657 17.428 16.102 4 4 8 163 163 ASP 14.629 13.021 13.848 4 4 8 164 164 ASP 15.498 17.107 16.322 4 4 8 165 165 ILE 12.798 14.677 13.770 4 4 8 166 166 SER 11.340 10.152 10.958 4 2 6 167 167 HIS 9.216 8.777 8.956 4 6 10 168 168 VAL 9.440 10.624 9.965 4 3 7 169 169 LEU 7.954 10.991 9.593 4 4 8 170 170 ARG 7.863 5.615 6.523 4 7 11 171 171 GLU 8.698 10.245 9.588 4 5 9 172 172 ASP 10.812 8.611 9.774 4 4 8 173 173 GLN 13.389 16.035 15.098 3 5 8 ENDMDL Model RMS deviations: 7.0027 7.6738 7.3528 691 720 1411 MODEL 9 1 1 GLY 41.736 .000 41.736 4 0 4 2 2 HIS 37.690 37.524 37.591 4 6 10 3 3 HIS 35.711 34.388 34.923 4 6 10 4 4 HIS 32.498 34.779 33.885 4 6 10 5 5 HIS 30.397 29.749 30.010 4 6 10 6 6 HIS 27.692 29.984 29.089 4 6 10 7 7 HIS 24.763 23.905 24.252 4 6 10 8 8 LEU 21.193 23.065 22.148 4 4 8 9 9 GLU 18.267 15.932 17.009 4 5 9 10 10 CYS 15.063 17.222 15.816 4 2 6 11 11 SER 12.347 13.244 12.653 4 2 6 12 12 SER 9.768 11.270 10.293 4 2 6 13 13 ASP 6.540 5.892 6.225 4 4 8 14 14 SER 4.531 6.433 5.242 4 2 6 15 15 LEU 1.712 3.119 2.516 4 4 8 16 16 GLN .592 2.218 1.700 4 5 9 17 17 LEU .547 .888 .737 4 4 8 18 18 HIS .467 .368 .410 4 6 10 19 19 ASN .441 .401 .422 4 4 8 20 20 VAL .346 .467 .403 4 3 7 21 21 PHE .294 1.193 .968 4 7 11 22 22 VAL .978 1.764 1.371 4 3 7 23 23 TYR 1.194 4.364 3.629 4 8 12 24 24 GLY .871 .000 .871 4 0 4 25 25 SER .963 1.138 1.024 4 2 6 26 26 PHE .533 1.371 1.140 4 7 11 27 27 GLN .294 1.897 1.428 4 5 9 28 28 ASP .337 1.080 .800 4 4 8 29 29 PRO .304 .266 .288 4 3 7 30 30 ASP .574 1.237 .964 4 4 8 31 31 VAL .475 1.028 .763 4 3 7 32 32 ILE .484 .371 .432 4 4 8 33 33 ASN .667 .694 .680 4 4 8 34 34 VAL 1.007 2.047 1.541 4 3 7 35 35 MET 1.061 .751 .919 4 4 8 36 36 LEU 1.063 .946 1.006 4 4 8 37 37 ASP .960 1.246 1.112 4 4 8 38 38 ARG .804 2.334 1.924 4 7 11 39 39 THR .752 1.706 1.253 4 3 7 40 40 PRO .376 .556 .462 4 3 7 41 41 GLU .232 1.686 1.266 4 5 9 42 42 ILE .180 .412 .318 4 4 8 43 43 VAL .150 .119 .138 4 3 7 44 44 SER .214 .336 .261 4 2 6 45 45 ALA .241 .181 .231 4 1 5 46 46 THR .243 .365 .301 4 3 7 47 47 LEU .198 .232 .216 4 4 8 48 48 PRO .127 .114 .122 4 3 7 49 49 GLY .200 .000 .200 4 0 4 50 50 PHE .249 .793 .650 4 7 11 51 51 GLN .321 1.217 .932 4 5 9 52 52 ARG .322 4.251 3.397 4 7 11 53 53 PHE .214 .860 .698 4 7 11 54 54 ARG .945 2.544 2.108 4 7 11 55 55 LEU .861 2.695 2.001 4 4 8 56 56 LYS 1.649 5.020 3.900 4 5 9 57 57 GLY 1.188 .000 1.188 4 0 4 58 58 ARG 1.795 3.292 2.840 4 7 11 59 59 LEU 1.132 .533 .885 4 4 8 60 60 TYR .612 1.710 1.440 4 8 12 61 61 PRO .670 .684 .676 4 3 7 62 62 CYS .315 .762 .510 4 2 6 63 63 ILE .441 .427 .434 4 4 8 64 64 VAL .372 .497 .430 4 3 7 65 65 PRO .341 .352 .346 4 3 7 66 66 SER .313 .301 .309 4 2 6 67 67 GLU .333 1.364 1.041 4 5 9 68 68 LYS .222 1.976 1.480 4 5 9 69 69 GLY .214 .000 .214 4 0 4 70 70 GLU .205 1.063 .804 4 5 9 71 71 VAL .269 .280 .274 4 3 7 72 72 HIS .254 .153 .200 4 6 10 73 73 GLY .270 .000 .270 4 0 4 74 74 LYS .199 .837 .637 4 5 9 75 75 VAL .336 .268 .308 4 3 7 76 76 LEU .360 1.057 .790 4 4 8 77 77 MET .415 .784 .627 4 4 8 78 78 GLY .564 .000 .564 4 0 4 79 79 VAL .508 .745 .621 4 3 7 80 80 THR .229 .815 .561 4 3 7 81 81 SER .512 1.345 .882 4 2 6 82 82 ASP .773 1.372 1.114 4 4 8 83 83 GLU .727 1.659 1.328 4 5 9 84 84 LEU .788 .846 .818 4 4 8 85 85 GLU .776 1.310 1.105 4 5 9 86 86 ASN .716 .784 .751 4 4 8 87 87 LEU .689 1.077 .904 4 4 8 88 88 ASP .811 1.127 .982 4 4 8 89 89 ALA .576 .602 .581 4 1 5 90 90 VAL .257 .615 .447 4 3 7 91 91 GLU .147 .844 .637 4 5 9 92 92 GLY .658 .000 .658 4 0 4 93 93 ASN .897 1.335 1.137 4 4 8 94 94 GLU .813 1.277 1.096 4 5 9 95 95 TYR .642 1.241 1.079 4 8 12 96 96 GLU .478 .829 .695 4 5 9 97 97 ARG .384 1.443 1.174 4 7 11 98 98 VAL .212 .334 .271 4 3 7 99 99 THR .201 .537 .383 4 3 7 100 100 VAL .178 .164 .172 4 3 7 101 101 GLY .266 .000 .266 4 0 4 102 102 ILE .355 .356 .355 4 4 8 103 103 VAL .338 .285 .317 4 3 7 104 104 ARG .825 2.154 1.789 4 7 11 105 105 GLU 1.263 2.174 1.826 4 5 9 106 106 ASP 1.772 1.892 1.833 4 4 8 107 107 ASN 2.236 2.442 2.341 4 4 8 108 108 SER .669 1.371 .962 4 2 6 109 109 GLU .435 2.196 1.662 4 5 9 110 110 LYS .386 1.505 1.151 4 5 9 111 111 MET .268 .783 .586 4 4 8 112 112 ALA .211 .152 .201 4 1 5 113 113 VAL .188 .256 .220 4 3 7 114 114 LYS .284 .933 .721 4 5 9 115 115 THR .169 .222 .194 4 3 7 116 116 TYR .196 .984 .811 4 8 12 117 117 MET .196 .368 .295 4 4 8 118 118 TRP .209 .320 .292 4 10 14 119 119 ILE .564 .761 .670 4 4 8 120 120 ASN 1.180 1.415 1.303 4 4 8 121 121 LYS 1.331 1.179 1.249 4 5 9 122 122 ALA 1.356 1.722 1.437 4 1 5 123 123 ASP .738 1.052 .909 4 4 8 124 124 PRO 2.032 2.833 2.408 4 3 7 125 125 ASP 1.571 3.396 2.646 4 4 8 126 126 MET 1.145 1.174 1.159 4 4 8 127 127 PHE .974 3.678 2.992 4 7 11 128 128 GLY .830 .000 .830 4 0 4 129 129 GLU 1.029 3.083 2.398 4 5 9 130 130 TRP .460 1.443 1.244 4 10 14 131 131 ASN .623 1.782 1.335 4 4 8 132 132 PHE 1.027 3.090 2.542 4 7 11 133 133 GLU 1.240 3.179 2.510 4 5 9 134 134 GLU 2.058 3.865 3.191 4 5 9 135 135 TRP 2.228 3.629 3.290 4 10 14 136 136 LYS 1.911 2.670 2.363 4 5 9 137 137 ARG 2.544 3.635 3.280 4 7 11 138 138 LEU 3.446 4.486 4.000 4 4 8 139 139 HIS 3.260 3.970 3.702 4 6 10 140 140 LYS 3.388 3.189 3.279 4 5 9 141 141 LYS 5.075 8.027 6.874 4 5 9 142 142 LYS 5.752 7.197 6.594 4 5 9 143 143 PHE 5.520 5.507 5.512 4 7 11 144 144 ILE 5.762 5.130 5.455 4 4 8 145 145 GLU 7.179 8.297 7.820 4 5 9 146 146 THR 7.523 7.869 7.673 4 3 7 147 147 PHE 7.003 6.446 6.654 4 7 11 148 148 LYS 8.110 8.843 8.525 4 5 9 149 149 LYS 9.100 11.416 10.450 4 5 9 150 150 ILE 8.896 8.388 8.646 4 4 8 151 151 MET 9.313 7.997 8.680 4 4 8 152 152 GLU 10.891 11.645 11.316 4 5 9 153 153 CYS 11.313 10.944 11.191 4 2 6 154 154 LYS 11.330 10.317 10.779 4 5 9 155 155 LYS 12.038 15.234 13.905 4 5 9 156 156 LYS 10.457 12.503 11.638 4 5 9 157 157 PRO 9.710 11.436 10.485 4 3 7 158 158 GLN 8.995 8.052 8.484 4 5 9 159 159 GLY 9.585 .000 9.585 4 0 4 160 160 GLN 10.341 6.926 8.613 4 5 9 161 161 GLY 12.118 .000 12.118 4 0 4 162 162 ASN 15.189 16.061 15.631 4 4 8 163 163 ASP 17.819 17.913 17.866 4 4 8 164 164 ASP 21.489 22.409 21.954 4 4 8 165 165 ILE 24.409 24.707 24.558 4 4 8 166 166 SER 27.663 27.698 27.675 4 2 6 167 167 HIS 30.734 30.679 30.701 4 6 10 168 168 VAL 33.657 34.262 33.918 4 3 7 169 169 LEU 36.339 35.586 35.965 4 4 8 170 170 ARG 38.877 40.731 40.067 4 7 11 171 171 GLU 41.372 40.508 40.894 4 5 9 172 172 ASP 43.635 44.862 44.253 4 4 8 173 173 GLN 45.830 47.608 46.949 3 5 8 ENDMDL Model RMS deviations: 11.6525 12.5397 12.1133 691 720 1411 MODEL 10 1 1 GLY 31.599 .000 31.599 4 0 4 2 2 HIS 31.930 35.559 34.154 4 6 10 3 3 HIS 28.941 27.586 28.136 4 6 10 4 4 HIS 26.155 28.731 27.729 4 6 10 5 5 HIS 22.620 22.674 22.653 4 6 10 6 6 HIS 19.766 20.946 20.482 4 6 10 7 7 HIS 16.999 16.241 16.549 4 6 10 8 8 LEU 14.615 17.319 16.024 4 4 8 9 9 GLU 12.342 9.751 10.978 4 5 9 10 10 CYS 9.437 10.229 9.708 4 2 6 11 11 SER 7.805 8.527 8.053 4 2 6 12 12 SER 5.977 7.463 6.510 4 2 6 13 13 ASP 3.894 3.478 3.692 4 4 8 14 14 SER 2.814 3.828 3.188 4 2 6 15 15 LEU 2.648 4.879 3.926 4 4 8 16 16 GLN .883 1.675 1.380 4 5 9 17 17 LEU .502 .888 .721 4 4 8 18 18 HIS .349 .327 .336 4 6 10 19 19 ASN .199 1.623 1.156 4 4 8 20 20 VAL .098 .154 .125 4 3 7 21 21 PHE .081 .640 .513 4 7 11 22 22 VAL .137 .571 .388 4 3 7 23 23 TYR .197 .867 .717 4 8 12 24 24 GLY .871 .000 .871 4 0 4 25 25 SER .991 1.551 1.207 4 2 6 26 26 PHE .482 1.006 .853 4 7 11 27 27 GLN .817 1.260 1.086 4 5 9 28 28 ASP .710 1.080 .914 4 4 8 29 29 PRO .621 .652 .635 4 3 7 30 30 ASP .640 1.117 .910 4 4 8 31 31 VAL .645 1.161 .903 4 3 7 32 32 ILE .558 .647 .604 4 4 8 33 33 ASN .519 .536 .528 4 4 8 34 34 VAL .344 1.787 1.199 4 3 7 35 35 MET .351 .454 .406 4 4 8 36 36 LEU .317 .312 .314 4 4 8 37 37 ASP .347 .860 .656 4 4 8 38 38 ARG .336 3.339 2.671 4 7 11 39 39 THR .388 .626 .504 4 3 7 40 40 PRO .243 .116 .199 4 3 7 41 41 GLU .314 .961 .746 4 5 9 42 42 ILE .189 .301 .251 4 4 8 43 43 VAL .144 .109 .130 4 3 7 44 44 SER .133 .150 .139 4 2 6 45 45 ALA .161 .138 .157 4 1 5 46 46 THR .156 .246 .199 4 3 7 47 47 LEU .106 .066 .088 4 4 8 48 48 PRO .116 .156 .135 4 3 7 49 49 GLY .113 .000 .113 4 0 4 50 50 PHE .120 1.093 .875 4 7 11 51 51 GLN .193 .969 .733 4 5 9 52 52 ARG .246 1.654 1.327 4 7 11 53 53 PHE .359 1.158 .949 4 7 11 54 54 ARG .808 2.636 2.158 4 7 11 55 55 LEU 1.500 2.237 1.904 4 4 8 56 56 LYS 1.474 2.474 2.089 4 5 9 57 57 GLY 1.497 .000 1.497 4 0 4 58 58 ARG 1.397 1.339 1.360 4 7 11 59 59 LEU .927 .721 .830 4 4 8 60 60 TYR .738 1.082 .981 4 8 12 61 61 PRO .787 .754 .773 4 3 7 62 62 CYS .327 .345 .333 4 2 6 63 63 ILE .185 .276 .235 4 4 8 64 64 VAL .140 .221 .180 4 3 7 65 65 PRO .087 .105 .095 4 3 7 66 66 SER .077 .104 .087 4 2 6 67 67 GLU .175 2.404 1.796 4 5 9 68 68 LYS .321 .761 .606 4 5 9 69 69 GLY .185 .000 .185 4 0 4 70 70 GLU .210 1.285 .968 4 5 9 71 71 VAL .226 .172 .205 4 3 7 72 72 HIS .065 .129 .108 4 6 10 73 73 GLY .052 .000 .052 4 0 4 74 74 LYS .056 .781 .583 4 5 9 75 75 VAL .116 .098 .109 4 3 7 76 76 LEU .151 .851 .611 4 4 8 77 77 MET .173 .907 .653 4 4 8 78 78 GLY .302 .000 .302 4 0 4 79 79 VAL .345 .559 .449 4 3 7 80 80 THR .300 .674 .496 4 3 7 81 81 SER .316 1.222 .751 4 2 6 82 82 ASP .335 1.118 .825 4 4 8 83 83 GLU .284 1.631 1.230 4 5 9 84 84 LEU .300 .596 .472 4 4 8 85 85 GLU .365 1.559 1.187 4 5 9 86 86 ASN .286 .518 .418 4 4 8 87 87 LEU .380 .295 .340 4 4 8 88 88 ASP .488 1.124 .866 4 4 8 89 89 ALA .557 .551 .556 4 1 5 90 90 VAL .503 1.321 .945 4 3 7 91 91 GLU .591 1.136 .934 4 5 9 92 92 GLY .594 .000 .594 4 0 4 93 93 ASN .400 .810 .639 4 4 8 94 94 GLU .404 .996 .790 4 5 9 95 95 TYR .338 .734 .631 4 8 12 96 96 GLU .237 .838 .644 4 5 9 97 97 ARG .268 3.357 2.683 4 7 11 98 98 VAL .243 .346 .292 4 3 7 99 99 THR .216 .555 .398 4 3 7 100 100 VAL .115 .133 .123 4 3 7 101 101 GLY .109 .000 .109 4 0 4 102 102 ILE .196 .154 .176 4 4 8 103 103 VAL .216 .341 .276 4 3 7 104 104 ARG .142 .577 .468 4 7 11 105 105 GLU .334 1.865 1.408 4 5 9 106 106 ASP .349 2.105 1.509 4 4 8 107 107 ASN .622 1.213 .964 4 4 8 108 108 SER .547 1.105 .779 4 2 6 109 109 GLU .251 1.942 1.457 4 5 9 110 110 LYS .087 1.159 .866 4 5 9 111 111 MET .061 .770 .546 4 4 8 112 112 ALA .074 .083 .076 4 1 5 113 113 VAL .081 .085 .083 4 3 7 114 114 LYS .072 1.181 .882 4 5 9 115 115 THR .107 .121 .113 4 3 7 116 116 TYR .147 1.147 .940 4 8 12 117 117 MET .184 1.139 .816 4 4 8 118 118 TRP .209 .473 .415 4 10 14 119 119 ILE .196 .393 .311 4 4 8 120 120 ASN .433 .571 .507 4 4 8 121 121 LYS .441 .896 .730 4 5 9 122 122 ALA .608 .448 .580 4 1 5 123 123 ASP .520 .942 .761 4 4 8 124 124 PRO 1.003 1.713 1.354 4 3 7 125 125 ASP 1.207 2.244 1.802 4 4 8 126 126 MET 1.505 1.044 1.295 4 4 8 127 127 PHE 1.902 3.293 2.866 4 7 11 128 128 GLY 2.475 .000 2.475 4 0 4 129 129 GLU 3.329 5.404 4.599 4 5 9 130 130 TRP 2.817 1.485 1.960 4 10 14 131 131 ASN 3.088 3.306 3.199 4 4 8 132 132 PHE 3.972 4.691 4.443 4 7 11 133 133 GLU 5.303 6.806 6.183 4 5 9 134 134 GLU 5.768 5.927 5.856 4 5 9 135 135 TRP 6.328 7.063 6.861 4 10 14 136 136 LYS 7.118 6.875 6.984 4 5 9 137 137 ARG 7.532 10.446 9.491 4 7 11 138 138 LEU 7.729 7.521 7.626 4 4 8 139 139 HIS 8.476 8.713 8.619 4 6 10 140 140 LYS 9.326 9.008 9.151 4 5 9 141 141 LYS 10.583 11.847 11.303 4 5 9 142 142 LYS 11.657 12.694 12.244 4 5 9 143 143 PHE 12.047 12.707 12.471 4 7 11 144 144 ILE 12.482 11.467 11.985 4 4 8 145 145 GLU 14.140 14.130 14.134 4 5 9 146 146 THR 14.743 14.917 14.818 4 3 7 147 147 PHE 14.417 13.414 13.787 4 7 11 148 148 LYS 15.445 16.402 15.984 4 5 9 149 149 LYS 17.034 18.782 18.026 4 5 9 150 150 ILE 16.717 15.677 16.206 4 4 8 151 151 MET 17.322 15.169 16.281 4 4 8 152 152 GLU 19.545 19.631 19.593 4 5 9 153 153 CYS 20.074 19.918 20.022 4 2 6 154 154 LYS 20.145 17.066 18.498 4 5 9 155 155 LYS 21.309 26.126 24.104 4 5 9 156 156 LYS 21.489 18.099 19.678 4 5 9 157 157 PRO 21.906 21.163 21.591 4 3 7 158 158 GLN 23.999 21.510 22.650 4 5 9 159 159 GLY 25.938 .000 25.938 4 0 4 160 160 GLN 29.235 30.028 29.678 4 5 9 161 161 GLY 32.317 .000 32.317 4 0 4 162 162 ASN 34.876 36.785 35.843 4 4 8 163 163 ASP 37.183 35.710 36.454 4 4 8 164 164 ASP 38.690 40.893 39.807 4 4 8 165 165 ILE 41.105 39.564 40.342 4 4 8 166 166 SER 42.635 44.118 43.135 4 2 6 167 167 HIS 45.797 46.244 46.066 4 6 10 168 168 VAL 48.420 48.356 48.392 4 3 7 169 169 LEU 52.318 52.815 52.567 4 4 8 170 170 ARG 55.564 53.984 54.564 4 7 11 171 171 GLU 59.492 60.925 60.292 4 5 9 172 172 ASP 63.633 62.880 63.257 4 4 8 173 173 GLN 67.135 70.544 69.285 3 5 8 ENDMDL Model RMS deviations: 15.7179 16.5559 16.1509 691 720 1411 MODEL 11 1 1 GLY 39.183 .000 39.183 4 0 4 2 2 HIS 35.357 36.904 36.293 4 6 10 3 3 HIS 32.157 32.346 32.270 4 6 10 4 4 HIS 28.222 26.754 27.350 4 6 10 5 5 HIS 24.440 25.502 25.083 4 6 10 6 6 HIS 20.763 22.034 21.534 4 6 10 7 7 HIS 17.231 18.734 18.148 4 6 10 8 8 LEU 14.950 16.407 15.695 4 4 8 9 9 GLU 12.688 16.047 14.649 4 5 9 10 10 CYS 9.008 10.194 9.420 4 2 6 11 11 SER 5.889 4.716 5.526 4 2 6 12 12 SER 6.332 7.642 6.797 4 2 6 13 13 ASP 4.185 3.172 3.713 4 4 8 14 14 SER 3.979 5.896 4.705 4 2 6 15 15 LEU 1.489 2.694 2.177 4 4 8 16 16 GLN .294 2.042 1.535 4 5 9 17 17 LEU .301 .858 .643 4 4 8 18 18 HIS .205 .237 .225 4 6 10 19 19 ASN .224 .345 .291 4 4 8 20 20 VAL .155 .221 .186 4 3 7 21 21 PHE .210 .653 .537 4 7 11 22 22 VAL .213 1.658 1.097 4 3 7 23 23 TYR .613 1.758 1.478 4 8 12 24 24 GLY .542 .000 .542 4 0 4 25 25 SER .614 .799 .681 4 2 6 26 26 PHE .828 1.661 1.416 4 7 11 27 27 GLN .814 1.551 1.277 4 5 9 28 28 ASP .506 .951 .762 4 4 8 29 29 PRO .412 .433 .421 4 3 7 30 30 ASP .426 .866 .683 4 4 8 31 31 VAL .394 1.069 .761 4 3 7 32 32 ILE .317 .627 .497 4 4 8 33 33 ASN .331 .777 .597 4 4 8 34 34 VAL .685 .808 .740 4 3 7 35 35 MET .877 .789 .834 4 4 8 36 36 LEU .956 .862 .910 4 4 8 37 37 ASP .690 1.391 1.098 4 4 8 38 38 ARG .398 3.572 2.860 4 7 11 39 39 THR .474 1.470 1.027 4 3 7 40 40 PRO .128 .399 .278 4 3 7 41 41 GLU .256 1.069 .815 4 5 9 42 42 ILE .088 .309 .227 4 4 8 43 43 VAL .077 .069 .074 4 3 7 44 44 SER .093 .157 .118 4 2 6 45 45 ALA .083 .065 .080 4 1 5 46 46 THR .040 .046 .043 4 3 7 47 47 LEU .038 .061 .050 4 4 8 48 48 PRO .060 .059 .060 4 3 7 49 49 GLY .131 .000 .131 4 0 4 50 50 PHE .141 1.088 .872 4 7 11 51 51 GLN .156 .946 .713 4 5 9 52 52 ARG .181 2.839 2.267 4 7 11 53 53 PHE .295 1.004 .821 4 7 11 54 54 ARG .483 4.033 3.230 4 7 11 55 55 LEU 1.526 2.917 2.328 4 4 8 56 56 LYS 3.283 7.707 6.148 4 5 9 57 57 GLY 1.313 .000 1.313 4 0 4 58 58 ARG 1.072 3.303 2.713 4 7 11 59 59 LEU .855 .611 .743 4 4 8 60 60 TYR .623 1.104 .971 4 8 12 61 61 PRO .609 .614 .611 4 3 7 62 62 CYS .164 .248 .196 4 2 6 63 63 ILE .171 .204 .188 4 4 8 64 64 VAL .151 .199 .173 4 3 7 65 65 PRO .162 .147 .156 4 3 7 66 66 SER .195 .158 .184 4 2 6 67 67 GLU .236 1.632 1.226 4 5 9 68 68 LYS .163 2.013 1.505 4 5 9 69 69 GLY .137 .000 .137 4 0 4 70 70 GLU .108 .999 .748 4 5 9 71 71 VAL .088 .118 .102 4 3 7 72 72 HIS .184 .198 .192 4 6 10 73 73 GLY .211 .000 .211 4 0 4 74 74 LYS .146 .697 .529 4 5 9 75 75 VAL .079 .119 .098 4 3 7 76 76 LEU .223 .542 .415 4 4 8 77 77 MET .310 .718 .553 4 4 8 78 78 GLY .330 .000 .330 4 0 4 79 79 VAL .400 .518 .454 4 3 7 80 80 THR .327 .595 .461 4 3 7 81 81 SER .258 1.267 .761 4 2 6 82 82 ASP .278 .785 .589 4 4 8 83 83 GLU .199 1.251 .942 4 5 9 84 84 LEU .391 1.261 .933 4 4 8 85 85 GLU .403 .985 .782 4 5 9 86 86 ASN .373 .704 .563 4 4 8 87 87 LEU .240 .638 .482 4 4 8 88 88 ASP .235 .840 .617 4 4 8 89 89 ALA .220 .160 .209 4 1 5 90 90 VAL .372 .713 .545 4 3 7 91 91 GLU .356 1.756 1.330 4 5 9 92 92 GLY .247 .000 .247 4 0 4 93 93 ASN .154 .978 .700 4 4 8 94 94 GLU .191 1.140 .859 4 5 9 95 95 TYR .325 1.104 .921 4 8 12 96 96 GLU .338 1.163 .896 4 5 9 97 97 ARG .332 .813 .679 4 7 11 98 98 VAL .096 .143 .118 4 3 7 99 99 THR .084 .546 .363 4 3 7 100 100 VAL .084 .168 .127 4 3 7 101 101 GLY .178 .000 .178 4 0 4 102 102 ILE .121 .151 .137 4 4 8 103 103 VAL .146 .198 .170 4 3 7 104 104 ARG .159 .799 .645 4 7 11 105 105 GLU .211 .962 .731 4 5 9 106 106 ASP .524 1.187 .918 4 4 8 107 107 ASN .854 1.725 1.361 4 4 8 108 108 SER .526 .690 .586 4 2 6 109 109 GLU .215 2.035 1.523 4 5 9 110 110 LYS .244 .751 .583 4 5 9 111 111 MET .114 .369 .273 4 4 8 112 112 ALA .152 .149 .152 4 1 5 113 113 VAL .159 .153 .157 4 3 7 114 114 LYS .147 .787 .595 4 5 9 115 115 THR .101 .253 .182 4 3 7 116 116 TYR .345 1.167 .973 4 8 12 117 117 MET .233 .284 .260 4 4 8 118 118 TRP .248 .190 .208 4 10 14 119 119 ILE .278 .377 .331 4 4 8 120 120 ASN .686 .556 .624 4 4 8 121 121 LYS .700 1.171 .990 4 5 9 122 122 ALA 1.132 1.097 1.125 4 1 5 123 123 ASP .842 1.218 1.047 4 4 8 124 124 PRO 1.431 2.278 1.842 4 3 7 125 125 ASP 1.392 2.685 2.139 4 4 8 126 126 MET 1.202 .806 1.023 4 4 8 127 127 PHE 2.684 3.230 3.043 4 7 11 128 128 GLY 2.185 .000 2.185 4 0 4 129 129 GLU 2.643 3.189 2.959 4 5 9 130 130 TRP 4.047 3.415 3.607 4 10 14 131 131 ASN 7.381 9.205 8.343 4 4 8 132 132 PHE 9.323 8.105 8.568 4 7 11 133 133 GLU 12.065 11.798 11.917 4 5 9 134 134 GLU 13.510 13.710 13.621 4 5 9 135 135 TRP 14.633 15.052 14.933 4 10 14 136 136 LYS 16.917 15.520 16.156 4 5 9 137 137 ARG 19.587 20.090 19.908 4 7 11 138 138 LEU 20.810 19.919 20.369 4 4 8 139 139 HIS 21.658 19.726 20.520 4 6 10 140 140 LYS 24.545 23.713 24.086 4 5 9 141 141 LYS 27.688 28.080 27.907 4 5 9 142 142 LYS 29.539 27.750 28.559 4 5 9 143 143 PHE 31.466 28.638 29.697 4 7 11 144 144 ILE 32.909 30.228 31.597 4 4 8 145 145 GLU 36.092 34.277 35.096 4 5 9 146 146 THR 38.708 38.403 38.578 4 3 7 147 147 PHE 38.660 36.606 37.366 4 7 11 148 148 LYS 40.185 37.547 38.742 4 5 9 149 149 LYS 44.446 45.708 45.151 4 5 9 150 150 ILE 44.823 43.058 43.949 4 4 8 151 151 MET 44.153 39.080 41.694 4 4 8 152 152 GLU 47.384 46.695 47.002 4 5 9 153 153 CYS 50.856 52.481 51.403 4 2 6 154 154 LYS 49.676 48.171 48.845 4 5 9 155 155 LYS 47.583 48.604 48.153 4 5 9 156 156 LYS 47.612 49.976 48.939 4 5 9 157 157 PRO 46.597 45.218 46.011 4 3 7 158 158 GLN 46.639 45.468 45.992 4 5 9 159 159 GLY 47.712 .000 47.712 4 0 4 160 160 GLN 47.227 43.562 45.228 4 5 9 161 161 GLY 47.218 .000 47.218 4 0 4 162 162 ASN 47.820 47.104 47.464 4 4 8 163 163 ASP 48.897 47.479 48.193 4 4 8 164 164 ASP 50.980 50.241 50.612 4 4 8 165 165 ILE 53.510 54.813 54.165 4 4 8 166 166 SER 56.604 55.982 56.398 4 2 6 167 167 HIS 59.036 60.165 59.716 4 6 10 168 168 VAL 62.125 63.036 62.517 4 3 7 169 169 LEU 64.159 63.545 63.853 4 4 8 170 170 ARG 67.900 70.069 69.288 4 7 11 171 171 GLU 69.974 69.854 69.907 4 5 9 172 172 ASP 72.557 71.084 71.824 4 4 8 173 173 GLN 74.079 77.185 76.035 3 5 8 ENDMDL Model RMS deviations: 23.0283 23.5207 23.2809 691 720 1411 MODEL 12 1 1 GLY 32.328 .000 32.328 4 0 4 2 2 HIS 30.087 32.467 31.536 4 6 10 3 3 HIS 27.352 26.866 27.061 4 6 10 4 4 HIS 24.750 26.642 25.902 4 6 10 5 5 HIS 22.604 20.231 21.212 4 6 10 6 6 HIS 20.794 22.940 22.107 4 6 10 7 7 HIS 19.446 17.160 18.109 4 6 10 8 8 LEU 18.355 19.879 19.132 4 4 8 9 9 GLU 18.248 19.741 19.092 4 5 9 10 10 CYS 14.703 13.952 14.457 4 2 6 11 11 SER 12.001 12.616 12.209 4 2 6 12 12 SER 8.803 8.283 8.633 4 2 6 13 13 ASP 8.219 10.009 9.158 4 4 8 14 14 SER 5.763 7.115 6.246 4 2 6 15 15 LEU 2.688 2.462 2.578 4 4 8 16 16 GLN .899 1.822 1.484 4 5 9 17 17 LEU .182 1.124 .805 4 4 8 18 18 HIS .151 .257 .221 4 6 10 19 19 ASN .189 .592 .439 4 4 8 20 20 VAL .186 .213 .198 4 3 7 21 21 PHE .131 1.178 .943 4 7 11 22 22 VAL .418 .427 .422 4 3 7 23 23 TYR .411 1.437 1.197 4 8 12 24 24 GLY .757 .000 .757 4 0 4 25 25 SER .781 1.199 .941 4 2 6 26 26 PHE .510 1.008 .861 4 7 11 27 27 GLN .899 1.830 1.490 4 5 9 28 28 ASP .676 1.098 .912 4 4 8 29 29 PRO .612 .733 .667 4 3 7 30 30 ASP .610 1.257 .988 4 4 8 31 31 VAL .465 1.213 .868 4 3 7 32 32 ILE .260 .252 .256 4 4 8 33 33 ASN .325 .681 .533 4 4 8 34 34 VAL .495 1.956 1.334 4 3 7 35 35 MET .568 .505 .537 4 4 8 36 36 LEU .469 .508 .489 4 4 8 37 37 ASP .268 .822 .612 4 4 8 38 38 ARG .347 2.551 2.046 4 7 11 39 39 THR .511 .527 .518 4 3 7 40 40 PRO .395 .378 .388 4 3 7 41 41 GLU .348 1.206 .928 4 5 9 42 42 ILE .149 .121 .136 4 4 8 43 43 VAL .124 .176 .148 4 3 7 44 44 SER .172 .253 .203 4 2 6 45 45 ALA .110 .075 .104 4 1 5 46 46 THR .085 .144 .114 4 3 7 47 47 LEU .128 .145 .137 4 4 8 48 48 PRO .164 .119 .147 4 3 7 49 49 GLY .230 .000 .230 4 0 4 50 50 PHE .283 1.124 .913 4 7 11 51 51 GLN .336 1.199 .921 4 5 9 52 52 ARG .349 1.894 1.525 4 7 11 53 53 PHE .236 1.233 .994 4 7 11 54 54 ARG .811 2.536 2.081 4 7 11 55 55 LEU 1.278 1.638 1.469 4 4 8 56 56 LYS 2.160 2.445 2.323 4 5 9 57 57 GLY .927 .000 .927 4 0 4 58 58 ARG .813 1.280 1.133 4 7 11 59 59 LEU .524 .416 .473 4 4 8 60 60 TYR .166 1.269 1.041 4 8 12 61 61 PRO .313 .162 .259 4 3 7 62 62 CYS .182 .183 .182 4 2 6 63 63 ILE .205 .283 .247 4 4 8 64 64 VAL .309 .240 .281 4 3 7 65 65 PRO .390 .381 .386 4 3 7 66 66 SER .369 .528 .429 4 2 6 67 67 GLU .322 1.810 1.366 4 5 9 68 68 LYS .305 1.392 1.057 4 5 9 69 69 GLY .255 .000 .255 4 0 4 70 70 GLU .284 .765 .601 4 5 9 71 71 VAL .292 .304 .297 4 3 7 72 72 HIS .208 .237 .226 4 6 10 73 73 GLY .145 .000 .145 4 0 4 74 74 LYS .097 .493 .373 4 5 9 75 75 VAL .098 .094 .096 4 3 7 76 76 LEU .239 .484 .382 4 4 8 77 77 MET .409 1.594 1.163 4 4 8 78 78 GLY .467 .000 .467 4 0 4 79 79 VAL .435 1.477 1.021 4 3 7 80 80 THR .224 .803 .553 4 3 7 81 81 SER .300 .794 .520 4 2 6 82 82 ASP .453 1.006 .780 4 4 8 83 83 GLU .339 1.911 1.442 4 5 9 84 84 LEU .294 .883 .658 4 4 8 85 85 GLU .724 1.767 1.403 4 5 9 86 86 ASN .690 1.522 1.182 4 4 8 87 87 LEU .605 .793 .705 4 4 8 88 88 ASP .727 1.069 .914 4 4 8 89 89 ALA .549 .502 .540 4 1 5 90 90 VAL .381 1.372 .943 4 3 7 91 91 GLU .632 .968 .835 4 5 9 92 92 GLY .680 .000 .680 4 0 4 93 93 ASN .244 .842 .620 4 4 8 94 94 GLU .158 2.152 1.608 4 5 9 95 95 TYR .373 1.155 .967 4 8 12 96 96 GLU .343 .989 .772 4 5 9 97 97 ARG .283 1.412 1.139 4 7 11 98 98 VAL .158 .210 .182 4 3 7 99 99 THR .135 .555 .377 4 3 7 100 100 VAL .136 .176 .154 4 3 7 101 101 GLY .105 .000 .105 4 0 4 102 102 ILE .082 .086 .084 4 4 8 103 103 VAL .218 .270 .242 4 3 7 104 104 ARG .241 .591 .493 4 7 11 105 105 GLU .177 1.151 .866 4 5 9 106 106 ASP .120 1.538 1.091 4 4 8 107 107 ASN .274 .995 .729 4 4 8 108 108 SER .665 1.374 .962 4 2 6 109 109 GLU .456 2.354 1.781 4 5 9 110 110 LYS .282 .670 .534 4 5 9 111 111 MET .152 .381 .290 4 4 8 112 112 ALA .138 .171 .145 4 1 5 113 113 VAL .116 .114 .115 4 3 7 114 114 LYS .158 1.049 .789 4 5 9 115 115 THR .175 .209 .190 4 3 7 116 116 TYR .255 1.174 .970 4 8 12 117 117 MET .207 .253 .231 4 4 8 118 118 TRP .218 .177 .190 4 10 14 119 119 ILE .249 .718 .538 4 4 8 120 120 ASN .465 .830 .673 4 4 8 121 121 LYS .331 .927 .726 4 5 9 122 122 ALA .667 .554 .646 4 1 5 123 123 ASP 1.357 1.628 1.498 4 4 8 124 124 PRO 1.553 1.644 1.592 4 3 7 125 125 ASP 1.364 1.121 1.248 4 4 8 126 126 MET 1.366 1.144 1.260 4 4 8 127 127 PHE 1.652 2.985 2.581 4 7 11 128 128 GLY 1.478 .000 1.478 4 0 4 129 129 GLU 1.498 2.029 1.812 4 5 9 130 130 TRP 2.130 2.914 2.713 4 10 14 131 131 ASN 2.877 7.344 5.577 4 4 8 132 132 PHE 3.267 5.540 4.839 4 7 11 133 133 GLU 2.922 4.723 4.023 4 5 9 134 134 GLU 2.678 4.787 3.990 4 5 9 135 135 TRP 4.448 6.702 6.143 4 10 14 136 136 LYS 7.035 9.523 8.507 4 5 9 137 137 ARG 6.710 7.274 7.074 4 7 11 138 138 LEU 5.753 4.793 5.295 4 4 8 139 139 HIS 8.556 10.523 9.784 4 6 10 140 140 LYS 11.156 13.035 12.235 4 5 9 141 141 LYS 11.207 10.598 10.873 4 5 9 142 142 LYS 12.524 12.812 12.685 4 5 9 143 143 PHE 15.748 18.514 17.559 4 7 11 144 144 ILE 16.280 15.488 15.889 4 4 8 145 145 GLU 16.512 13.491 14.909 4 5 9 146 146 THR 19.626 19.731 19.671 4 3 7 147 147 PHE 21.147 21.726 21.517 4 7 11 148 148 LYS 21.650 19.244 20.349 4 5 9 149 149 LYS 24.368 22.097 23.134 4 5 9 150 150 ILE 26.356 25.529 25.946 4 4 8 151 151 MET 26.569 24.186 25.406 4 4 8 152 152 GLU 28.194 25.361 26.657 4 5 9 153 153 CYS 31.690 32.560 31.982 4 2 6 154 154 LYS 32.292 31.071 31.619 4 5 9 155 155 LYS 31.514 29.253 30.279 4 5 9 156 156 LYS 32.189 34.913 33.730 4 5 9 157 157 PRO 31.700 29.461 30.760 4 3 7 158 158 GLN 32.417 35.137 33.955 4 5 9 159 159 GLY 30.494 .000 30.494 4 0 4 160 160 GLN 27.762 26.237 26.925 4 5 9 161 161 GLY 25.862 .000 25.862 4 0 4 162 162 ASN 24.611 21.741 23.221 4 4 8 163 163 ASP 23.164 24.497 23.840 4 4 8 164 164 ASP 24.156 23.942 24.049 4 4 8 165 165 ILE 25.327 23.153 24.264 4 4 8 166 166 SER 27.646 29.236 28.186 4 2 6 167 167 HIS 30.465 27.521 28.735 4 6 10 168 168 VAL 32.623 34.154 33.288 4 3 7 169 169 LEU 35.261 33.321 34.304 4 4 8 170 170 ARG 37.986 40.125 39.361 4 7 11 171 171 GLU 41.153 38.879 39.906 4 5 9 172 172 ASP 44.157 44.360 44.259 4 4 8 173 173 GLN 46.189 45.637 45.845 3 5 8 ENDMDL Model RMS deviations: 13.8182 14.1260 13.9761 691 720 1411 MODEL 13 1 1 GLY 37.644 .000 37.644 4 0 4 2 2 HIS 34.389 36.401 35.609 4 6 10 3 3 HIS 30.937 29.750 30.230 4 6 10 4 4 HIS 28.987 31.599 30.581 4 6 10 5 5 HIS 25.964 23.898 24.745 4 6 10 6 6 HIS 22.638 24.513 23.780 4 6 10 7 7 HIS 19.923 18.892 19.311 4 6 10 8 8 LEU 17.261 19.959 18.659 4 4 8 9 9 GLU 14.916 14.976 14.950 4 5 9 10 10 CYS 11.613 12.087 11.773 4 2 6 11 11 SER 9.475 10.516 9.834 4 2 6 12 12 SER 6.865 8.452 7.432 4 2 6 13 13 ASP 4.539 4.537 4.538 4 4 8 14 14 SER 2.513 3.965 3.074 4 2 6 15 15 LEU 1.657 3.310 2.618 4 4 8 16 16 GLN .891 2.506 1.960 4 5 9 17 17 LEU .725 1.157 .965 4 4 8 18 18 HIS .570 .561 .565 4 6 10 19 19 ASN .376 .897 .688 4 4 8 20 20 VAL .234 .282 .256 4 3 7 21 21 PHE .198 .678 .554 4 7 11 22 22 VAL .263 .722 .513 4 3 7 23 23 TYR .461 1.394 1.169 4 8 12 24 24 GLY .663 .000 .663 4 0 4 25 25 SER .505 1.302 .858 4 2 6 26 26 PHE .349 1.277 1.041 4 7 11 27 27 GLN .848 1.859 1.496 4 5 9 28 28 ASP .429 1.031 .790 4 4 8 29 29 PRO .275 .530 .404 4 3 7 30 30 ASP .271 .870 .645 4 4 8 31 31 VAL .520 1.825 1.258 4 3 7 32 32 ILE .503 .490 .497 4 4 8 33 33 ASN .413 .544 .483 4 4 8 34 34 VAL .981 1.317 1.137 4 3 7 35 35 MET 1.240 1.367 1.305 4 4 8 36 36 LEU 1.165 1.127 1.146 4 4 8 37 37 ASP .712 1.395 1.108 4 4 8 38 38 ARG .651 1.916 1.578 4 7 11 39 39 THR .617 .886 .744 4 3 7 40 40 PRO .497 .562 .526 4 3 7 41 41 GLU .447 1.136 .898 4 5 9 42 42 ILE .429 .478 .454 4 4 8 43 43 VAL .386 .420 .401 4 3 7 44 44 SER .366 .453 .397 4 2 6 45 45 ALA .233 .182 .224 4 1 5 46 46 THR .168 .274 .220 4 3 7 47 47 LEU .221 .327 .279 4 4 8 48 48 PRO .290 .218 .262 4 3 7 49 49 GLY .407 .000 .407 4 0 4 50 50 PHE .402 .878 .741 4 7 11 51 51 GLN .363 1.431 1.094 4 5 9 52 52 ARG .438 2.677 2.152 4 7 11 53 53 PHE .591 1.069 .924 4 7 11 54 54 ARG 1.188 3.985 3.259 4 7 11 55 55 LEU 1.607 3.244 2.560 4 4 8 56 56 LYS .674 3.402 2.575 4 5 9 57 57 GLY 1.004 .000 1.004 4 0 4 58 58 ARG .508 1.222 1.022 4 7 11 59 59 LEU .280 .521 .418 4 4 8 60 60 TYR .372 1.034 .871 4 8 12 61 61 PRO .562 .559 .561 4 3 7 62 62 CYS .299 1.695 1.009 4 2 6 63 63 ILE .342 .384 .363 4 4 8 64 64 VAL .331 .341 .336 4 3 7 65 65 PRO .298 .358 .325 4 3 7 66 66 SER .347 .386 .360 4 2 6 67 67 GLU .447 1.997 1.518 4 5 9 68 68 LYS .573 1.900 1.466 4 5 9 69 69 GLY .405 .000 .405 4 0 4 70 70 GLU .414 1.193 .931 4 5 9 71 71 VAL .329 .333 .331 4 3 7 72 72 HIS .319 .497 .435 4 6 10 73 73 GLY .297 .000 .297 4 0 4 74 74 LYS .288 .844 .658 4 5 9 75 75 VAL .307 .310 .308 4 3 7 76 76 LEU .347 .792 .611 4 4 8 77 77 MET .244 1.753 1.251 4 4 8 78 78 GLY .526 .000 .526 4 0 4 79 79 VAL .865 1.421 1.137 4 3 7 80 80 THR .618 .683 .647 4 3 7 81 81 SER .616 1.315 .911 4 2 6 82 82 ASP .412 1.522 1.115 4 4 8 83 83 GLU .607 2.286 1.751 4 5 9 84 84 LEU .701 .915 .815 4 4 8 85 85 GLU .658 1.064 .907 4 5 9 86 86 ASN .693 1.417 1.115 4 4 8 87 87 LEU .693 1.154 .952 4 4 8 88 88 ASP .831 1.064 .955 4 4 8 89 89 ALA .565 .466 .546 4 1 5 90 90 VAL .282 .584 .438 4 3 7 91 91 GLU .497 .998 .814 4 5 9 92 92 GLY .818 .000 .818 4 0 4 93 93 ASN .651 1.551 1.190 4 4 8 94 94 GLU .388 3.154 2.365 4 5 9 95 95 TYR .280 1.147 .951 4 8 12 96 96 GLU .322 1.429 1.086 4 5 9 97 97 ARG .246 .802 .657 4 7 11 98 98 VAL .257 .310 .281 4 3 7 99 99 THR .260 .688 .492 4 3 7 100 100 VAL .280 .319 .298 4 3 7 101 101 GLY .268 .000 .268 4 0 4 102 102 ILE .242 .284 .264 4 4 8 103 103 VAL .110 .236 .176 4 3 7 104 104 ARG .111 .487 .394 4 7 11 105 105 GLU .125 1.743 1.302 4 5 9 106 106 ASP .299 1.127 .824 4 4 8 107 107 ASN 1.191 1.061 1.128 4 4 8 108 108 SER .785 1.829 1.235 4 2 6 109 109 GLU .387 2.130 1.608 4 5 9 110 110 LYS .513 1.368 1.076 4 5 9 111 111 MET .183 1.513 1.077 4 4 8 112 112 ALA .349 .299 .340 4 1 5 113 113 VAL .223 .282 .250 4 3 7 114 114 LYS .258 1.221 .926 4 5 9 115 115 THR .135 .132 .134 4 3 7 116 116 TYR .231 .765 .639 4 8 12 117 117 MET .274 .590 .460 4 4 8 118 118 TRP .396 .208 .275 4 10 14 119 119 ILE .481 .572 .529 4 4 8 120 120 ASN 1.034 1.211 1.126 4 4 8 121 121 LYS 1.201 1.285 1.248 4 5 9 122 122 ALA 1.353 1.233 1.330 4 1 5 123 123 ASP 1.261 2.859 2.210 4 4 8 124 124 PRO 2.108 1.933 2.035 4 3 7 125 125 ASP 2.703 4.364 3.630 4 4 8 126 126 MET 1.689 .721 1.298 4 4 8 127 127 PHE 2.834 4.536 4.002 4 7 11 128 128 GLY 2.668 .000 2.668 4 0 4 129 129 GLU 2.847 5.977 4.842 4 5 9 130 130 TRP 2.482 1.744 1.983 4 10 14 131 131 ASN 3.407 5.190 4.390 4 4 8 132 132 PHE 2.221 2.067 2.124 4 7 11 133 133 GLU 4.561 5.641 5.189 4 5 9 134 134 GLU 6.496 8.419 7.625 4 5 9 135 135 TRP 5.557 6.101 5.950 4 10 14 136 136 LYS 5.682 4.644 5.131 4 5 9 137 137 ARG 8.161 10.431 9.668 4 7 11 138 138 LEU 8.345 8.836 8.594 4 4 8 139 139 HIS 6.902 5.642 6.177 4 6 10 140 140 LYS 7.865 9.326 8.707 4 5 9 141 141 LYS 10.313 13.254 12.036 4 5 9 142 142 LYS 9.810 8.815 9.270 4 5 9 143 143 PHE 9.427 5.569 7.214 4 7 11 144 144 ILE 11.752 11.681 11.717 4 4 8 145 145 GLU 13.359 13.566 13.474 4 5 9 146 146 THR 12.612 11.310 12.071 4 3 7 147 147 PHE 12.975 11.045 11.784 4 7 11 148 148 LYS 15.871 18.253 17.235 4 5 9 149 149 LYS 16.401 17.061 16.771 4 5 9 150 150 ILE 15.446 12.739 14.158 4 4 8 151 151 MET 17.595 17.014 17.307 4 4 8 152 152 GLU 19.932 21.033 20.551 4 5 9 153 153 CYS 19.840 18.541 19.417 4 2 6 154 154 LYS 20.719 17.965 19.238 4 5 9 155 155 LYS 23.051 21.629 22.272 4 5 9 156 156 LYS 25.862 25.391 25.602 4 5 9 157 157 PRO 29.812 30.058 29.918 4 3 7 158 158 GLN 30.703 28.632 29.571 4 5 9 159 159 GLY 31.234 .000 31.234 4 0 4 160 160 GLN 29.779 27.685 28.634 4 5 9 161 161 GLY 29.858 .000 29.858 4 0 4 162 162 ASN 29.305 30.941 30.134 4 4 8 163 163 ASP 27.118 25.092 26.125 4 4 8 164 164 ASP 29.157 29.163 29.160 4 4 8 165 165 ILE 31.008 31.846 31.430 4 4 8 166 166 SER 34.297 33.427 34.009 4 2 6 167 167 HIS 36.660 38.401 37.714 4 6 10 168 168 VAL 38.182 37.440 37.865 4 3 7 169 169 LEU 40.114 42.100 41.119 4 4 8 170 170 ARG 41.828 41.380 41.544 4 7 11 171 171 GLU 41.755 40.601 41.118 4 5 9 172 172 ASP 44.230 43.636 43.934 4 4 8 173 173 GLN 45.336 46.969 46.363 3 5 8 ENDMDL Model RMS deviations: 13.6667 13.9931 13.8342 691 720 1411 MODEL 14 1 1 GLY 36.168 .000 36.168 4 0 4 2 2 HIS 33.130 32.693 32.869 4 6 10 3 3 HIS 30.598 32.098 31.506 4 6 10 4 4 HIS 27.622 28.686 28.265 4 6 10 5 5 HIS 24.615 25.494 25.146 4 6 10 6 6 HIS 21.502 19.559 20.359 4 6 10 7 7 HIS 18.163 18.409 18.311 4 6 10 8 8 LEU 15.528 15.922 15.726 4 4 8 9 9 GLU 12.771 13.885 13.401 4 5 9 10 10 CYS 9.461 9.399 9.440 4 2 6 11 11 SER 6.962 8.717 7.592 4 2 6 12 12 SER 4.907 6.652 5.550 4 2 6 13 13 ASP 4.411 5.033 4.732 4 4 8 14 14 SER 3.770 6.043 4.653 4 2 6 15 15 LEU 1.819 2.949 2.450 4 4 8 16 16 GLN .571 2.417 1.841 4 5 9 17 17 LEU .225 .924 .672 4 4 8 18 18 HIS .176 .108 .139 4 6 10 19 19 ASN .163 1.043 .746 4 4 8 20 20 VAL .067 .174 .124 4 3 7 21 21 PHE .103 .645 .519 4 7 11 22 22 VAL .313 .704 .518 4 3 7 23 23 TYR .460 1.374 1.153 4 8 12 24 24 GLY 1.105 .000 1.105 4 0 4 25 25 SER 2.446 4.960 3.491 4 2 6 26 26 PHE .670 1.125 .984 4 7 11 27 27 GLN .441 2.441 1.843 4 5 9 28 28 ASP .248 .850 .626 4 4 8 29 29 PRO .200 .271 .233 4 3 7 30 30 ASP .301 .915 .681 4 4 8 31 31 VAL .354 1.192 .825 4 3 7 32 32 ILE .231 .374 .311 4 4 8 33 33 ASN .171 .317 .255 4 4 8 34 34 VAL .098 .507 .340 4 3 7 35 35 MET .229 .273 .252 4 4 8 36 36 LEU .262 .313 .289 4 4 8 37 37 ASP .186 .888 .642 4 4 8 38 38 ARG .106 2.191 1.749 4 7 11 39 39 THR .213 .525 .380 4 3 7 40 40 PRO .183 .267 .223 4 3 7 41 41 GLU .123 .838 .630 4 5 9 42 42 ILE .046 .096 .076 4 4 8 43 43 VAL .070 .057 .065 4 3 7 44 44 SER .072 .105 .085 4 2 6 45 45 ALA .092 .083 .090 4 1 5 46 46 THR .104 .216 .161 4 3 7 47 47 LEU .065 .161 .123 4 4 8 48 48 PRO .141 .219 .179 4 3 7 49 49 GLY .112 .000 .112 4 0 4 50 50 PHE .202 .727 .593 4 7 11 51 51 GLN .301 1.080 .830 4 5 9 52 52 ARG .450 1.619 1.319 4 7 11 53 53 PHE .813 1.503 1.295 4 7 11 54 54 ARG 1.458 3.764 3.129 4 7 11 55 55 LEU 1.931 5.756 4.293 4 4 8 56 56 LYS 1.716 2.055 1.912 4 5 9 57 57 GLY 2.505 .000 2.505 4 0 4 58 58 ARG 1.528 1.832 1.727 4 7 11 59 59 LEU 1.002 .556 .810 4 4 8 60 60 TYR .539 1.513 1.274 4 8 12 61 61 PRO .725 .688 .709 4 3 7 62 62 CYS .143 .282 .201 4 2 6 63 63 ILE .161 .148 .155 4 4 8 64 64 VAL .161 .171 .165 4 3 7 65 65 PRO .266 .277 .271 4 3 7 66 66 SER .246 .304 .267 4 2 6 67 67 GLU .206 1.131 .854 4 5 9 68 68 LYS .557 1.740 1.349 4 5 9 69 69 GLY .224 .000 .224 4 0 4 70 70 GLU .209 .896 .682 4 5 9 71 71 VAL .172 .164 .169 4 3 7 72 72 HIS .066 .196 .158 4 6 10 73 73 GLY .064 .000 .064 4 0 4 74 74 LYS .065 .450 .338 4 5 9 75 75 VAL .104 .144 .123 4 3 7 76 76 LEU .204 .484 .372 4 4 8 77 77 MET .270 .900 .665 4 4 8 78 78 GLY .457 .000 .457 4 0 4 79 79 VAL .317 .466 .388 4 3 7 80 80 THR .271 .617 .453 4 3 7 81 81 SER .331 .819 .544 4 2 6 82 82 ASP .305 .892 .667 4 4 8 83 83 GLU .358 1.470 1.121 4 5 9 84 84 LEU .132 .548 .399 4 4 8 85 85 GLU .223 1.654 1.242 4 5 9 86 86 ASN .198 .618 .459 4 4 8 87 87 LEU .182 .189 .185 4 4 8 88 88 ASP .165 2.764 1.958 4 4 8 89 89 ALA .092 .085 .090 4 1 5 90 90 VAL .080 1.342 .881 4 3 7 91 91 GLU .186 2.439 1.822 4 5 9 92 92 GLY .178 .000 .178 4 0 4 93 93 ASN .149 1.503 1.068 4 4 8 94 94 GLU .157 1.230 .923 4 5 9 95 95 TYR .255 1.152 .952 4 8 12 96 96 GLU .194 1.605 1.203 4 5 9 97 97 ARG .186 1.300 1.043 4 7 11 98 98 VAL .229 .276 .250 4 3 7 99 99 THR .232 1.579 1.049 4 3 7 100 100 VAL .107 .208 .159 4 3 7 101 101 GLY .127 .000 .127 4 0 4 102 102 ILE .169 .257 .218 4 4 8 103 103 VAL .178 .264 .219 4 3 7 104 104 ARG .265 1.267 1.023 4 7 11 105 105 GLU .242 1.647 1.238 4 5 9 106 106 ASP .630 1.041 .860 4 4 8 107 107 ASN 1.221 1.935 1.618 4 4 8 108 108 SER .623 .696 .648 4 2 6 109 109 GLU .242 1.679 1.262 4 5 9 110 110 LYS .182 .656 .504 4 5 9 111 111 MET .178 .453 .344 4 4 8 112 112 ALA .250 .230 .246 4 1 5 113 113 VAL .173 .362 .271 4 3 7 114 114 LYS .216 .543 .430 4 5 9 115 115 THR .195 .191 .193 4 3 7 116 116 TYR .165 1.065 .875 4 8 12 117 117 MET .104 .288 .217 4 4 8 118 118 TRP .234 .434 .388 4 10 14 119 119 ILE .299 .342 .321 4 4 8 120 120 ASN 1.342 1.524 1.436 4 4 8 121 121 LYS 1.379 1.008 1.187 4 5 9 122 122 ALA 1.537 2.059 1.655 4 1 5 123 123 ASP .667 2.036 1.515 4 4 8 124 124 PRO 1.178 1.952 1.557 4 3 7 125 125 ASP 1.327 2.577 2.050 4 4 8 126 126 MET 1.006 1.168 1.090 4 4 8 127 127 PHE 1.954 3.146 2.772 4 7 11 128 128 GLY 2.100 .000 2.100 4 0 4 129 129 GLU 2.340 5.529 4.406 4 5 9 130 130 TRP .969 3.140 2.704 4 10 14 131 131 ASN 1.851 3.887 3.044 4 4 8 132 132 PHE 2.924 5.449 4.691 4 7 11 133 133 GLU 3.561 4.289 3.982 4 5 9 134 134 GLU 4.527 3.093 3.798 4 5 9 135 135 TRP 6.667 8.873 8.303 4 10 14 136 136 LYS 8.623 8.611 8.617 4 5 9 137 137 ARG 9.954 8.223 8.892 4 7 11 138 138 LEU 10.751 7.707 9.354 4 4 8 139 139 HIS 12.930 13.557 13.309 4 6 10 140 140 LYS 15.022 14.734 14.863 4 5 9 141 141 LYS 17.116 16.203 16.615 4 5 9 142 142 LYS 19.208 19.312 19.266 4 5 9 143 143 PHE 21.063 18.670 19.574 4 7 11 144 144 ILE 22.027 19.756 20.923 4 4 8 145 145 GLU 24.468 23.133 23.736 4 5 9 146 146 THR 27.223 27.136 27.186 4 3 7 147 147 PHE 27.470 26.210 26.675 4 7 11 148 148 LYS 28.367 25.331 26.723 4 5 9 149 149 LYS 32.073 31.234 31.610 4 5 9 150 150 ILE 32.990 31.768 32.384 4 4 8 151 151 MET 32.515 29.295 30.947 4 4 8 152 152 GLU 34.764 33.286 33.950 4 5 9 153 153 CYS 38.017 39.345 38.465 4 2 6 154 154 LYS 37.626 35.906 36.681 4 5 9 155 155 LYS 36.891 33.584 35.093 4 5 9 156 156 LYS 35.610 36.193 35.935 4 5 9 157 157 PRO 34.744 36.993 35.725 4 3 7 158 158 GLN 34.440 34.850 34.669 4 5 9 159 159 GLY 31.972 .000 31.972 4 0 4 160 160 GLN 31.790 33.076 32.511 4 5 9 161 161 GLY 30.183 .000 30.183 4 0 4 162 162 ASN 30.275 29.150 29.718 4 4 8 163 163 ASP 29.709 32.045 30.899 4 4 8 164 164 ASP 31.341 29.353 30.363 4 4 8 165 165 ILE 32.085 32.543 32.314 4 4 8 166 166 SER 34.582 32.961 34.050 4 2 6 167 167 HIS 36.434 35.520 35.888 4 6 10 168 168 VAL 39.386 38.889 39.173 4 3 7 169 169 LEU 42.549 43.430 42.992 4 4 8 170 170 ARG 46.609 46.360 46.451 4 7 11 171 171 GLU 50.183 50.261 50.226 4 5 9 172 172 ASP 54.233 51.715 52.989 4 4 8 173 173 GLN 57.589 60.364 59.339 3 5 8 ENDMDL Model RMS deviations: 16.3982 16.7908 16.5997 691 720 1411 MODEL 15 1 1 GLY 31.673 .000 31.673 4 0 4 2 2 HIS 28.475 28.812 28.678 4 6 10 3 3 HIS 25.462 26.123 25.861 4 6 10 4 4 HIS 21.901 23.052 22.598 4 6 10 5 5 HIS 19.098 18.258 18.599 4 6 10 6 6 HIS 15.774 17.393 16.764 4 6 10 7 7 HIS 13.234 13.093 13.150 4 6 10 8 8 LEU 10.605 12.480 11.580 4 4 8 9 9 GLU 9.987 11.483 10.844 4 5 9 10 10 CYS 7.986 8.369 8.115 4 2 6 11 11 SER 6.618 8.269 7.210 4 2 6 12 12 SER 4.810 5.202 4.944 4 2 6 13 13 ASP 3.576 6.381 5.172 4 4 8 14 14 SER 2.156 2.770 2.378 4 2 6 15 15 LEU 2.485 5.711 4.404 4 4 8 16 16 GLN .401 1.863 1.414 4 5 9 17 17 LEU .173 .867 .625 4 4 8 18 18 HIS .092 .246 .199 4 6 10 19 19 ASN .104 .660 .472 4 4 8 20 20 VAL .124 .278 .205 4 3 7 21 21 PHE .342 .704 .599 4 7 11 22 22 VAL .401 .920 .674 4 3 7 23 23 TYR .845 1.210 1.102 4 8 12 24 24 GLY 1.092 .000 1.092 4 0 4 25 25 SER 1.821 3.182 2.363 4 2 6 26 26 PHE .457 1.249 1.034 4 7 11 27 27 GLN .809 1.681 1.364 4 5 9 28 28 ASP .437 .912 .715 4 4 8 29 29 PRO .544 .648 .591 4 3 7 30 30 ASP .579 .994 .813 4 4 8 31 31 VAL .399 .918 .672 4 3 7 32 32 ILE .497 .609 .556 4 4 8 33 33 ASN .406 .521 .467 4 4 8 34 34 VAL .753 .779 .764 4 3 7 35 35 MET 1.000 .932 .967 4 4 8 36 36 LEU .850 .959 .906 4 4 8 37 37 ASP .361 .871 .667 4 4 8 38 38 ARG .445 1.482 1.212 4 7 11 39 39 THR .723 1.421 1.079 4 3 7 40 40 PRO .495 .655 .569 4 3 7 41 41 GLU .279 .819 .638 4 5 9 42 42 ILE .218 .201 .210 4 4 8 43 43 VAL .166 .154 .161 4 3 7 44 44 SER .130 .148 .136 4 2 6 45 45 ALA .112 .094 .108 4 1 5 46 46 THR .154 .131 .145 4 3 7 47 47 LEU .180 .249 .217 4 4 8 48 48 PRO .197 .190 .194 4 3 7 49 49 GLY .160 .000 .160 4 0 4 50 50 PHE .173 1.089 .875 4 7 11 51 51 GLN .255 1.244 .943 4 5 9 52 52 ARG .249 1.734 1.392 4 7 11 53 53 PHE .488 .913 .786 4 7 11 54 54 ARG .671 4.212 3.384 4 7 11 55 55 LEU .803 2.218 1.668 4 4 8 56 56 LYS 1.681 3.078 2.553 4 5 9 57 57 GLY 1.715 .000 1.715 4 0 4 58 58 ARG .812 1.218 1.088 4 7 11 59 59 LEU .364 .556 .470 4 4 8 60 60 TYR .146 .706 .583 4 8 12 61 61 PRO .394 .277 .349 4 3 7 62 62 CYS .330 .360 .341 4 2 6 63 63 ILE .290 .409 .355 4 4 8 64 64 VAL .156 .371 .270 4 3 7 65 65 PRO .114 .127 .120 4 3 7 66 66 SER .177 .188 .181 4 2 6 67 67 GLU .214 2.105 1.575 4 5 9 68 68 LYS .339 1.856 1.402 4 5 9 69 69 GLY .267 .000 .267 4 0 4 70 70 GLU .241 1.082 .823 4 5 9 71 71 VAL .308 .261 .289 4 3 7 72 72 HIS .280 .536 .451 4 6 10 73 73 GLY .315 .000 .315 4 0 4 74 74 LYS .332 .713 .576 4 5 9 75 75 VAL .316 .379 .344 4 3 7 76 76 LEU .300 .491 .407 4 4 8 77 77 MET .437 1.817 1.322 4 4 8 78 78 GLY .445 .000 .445 4 0 4 79 79 VAL .311 1.163 .797 4 3 7 80 80 THR .288 .543 .417 4 3 7 81 81 SER .483 1.232 .813 4 2 6 82 82 ASP .364 1.250 .920 4 4 8 83 83 GLU .224 .998 .759 4 5 9 84 84 LEU .465 1.254 .946 4 4 8 85 85 GLU .529 1.780 1.373 4 5 9 86 86 ASN .411 .666 .553 4 4 8 87 87 LEU .610 .832 .730 4 4 8 88 88 ASP .563 1.192 .932 4 4 8 89 89 ALA .258 .093 .235 4 1 5 90 90 VAL .454 .719 .583 4 3 7 91 91 GLU .606 .913 .791 4 5 9 92 92 GLY .475 .000 .475 4 0 4 93 93 ASN .478 .960 .759 4 4 8 94 94 GLU .633 1.482 1.183 4 5 9 95 95 TYR .316 .707 .605 4 8 12 96 96 GLU .284 .953 .735 4 5 9 97 97 ARG .344 .710 .603 4 7 11 98 98 VAL .272 .301 .285 4 3 7 99 99 THR .308 .567 .438 4 3 7 100 100 VAL .169 .189 .178 4 3 7 101 101 GLY .162 .000 .162 4 0 4 102 102 ILE .179 .150 .165 4 4 8 103 103 VAL .187 .266 .224 4 3 7 104 104 ARG .230 .564 .471 4 7 11 105 105 GLU .347 1.403 1.071 4 5 9 106 106 ASP .397 .959 .734 4 4 8 107 107 ASN .630 1.211 .965 4 4 8 108 108 SER .730 1.095 .869 4 2 6 109 109 GLU .265 1.929 1.448 4 5 9 110 110 LYS .240 2.519 1.884 4 5 9 111 111 MET .151 .340 .263 4 4 8 112 112 ALA .095 .126 .102 4 1 5 113 113 VAL .132 .124 .129 4 3 7 114 114 LYS .203 .840 .641 4 5 9 115 115 THR .065 .073 .069 4 3 7 116 116 TYR .161 1.154 .947 4 8 12 117 117 MET .182 .251 .219 4 4 8 118 118 TRP .175 .214 .204 4 10 14 119 119 ILE .230 .433 .346 4 4 8 120 120 ASN .679 .614 .647 4 4 8 121 121 LYS .431 .807 .667 4 5 9 122 122 ALA .278 .296 .282 4 1 5 123 123 ASP .733 1.206 .998 4 4 8 124 124 PRO 1.125 1.350 1.226 4 3 7 125 125 ASP .990 1.277 1.142 4 4 8 126 126 MET .653 .693 .673 4 4 8 127 127 PHE 1.144 2.962 2.461 4 7 11 128 128 GLY 1.535 .000 1.535 4 0 4 129 129 GLU 2.136 4.926 3.938 4 5 9 130 130 TRP 1.970 2.855 2.633 4 10 14 131 131 ASN 1.875 2.468 2.192 4 4 8 132 132 PHE 3.003 5.960 5.088 4 7 11 133 133 GLU 3.806 5.575 4.869 4 5 9 134 134 GLU 3.658 4.544 4.173 4 5 9 135 135 TRP 3.356 3.912 3.762 4 10 14 136 136 LYS 4.879 6.758 5.996 4 5 9 137 137 ARG 5.973 6.930 6.598 4 7 11 138 138 LEU 5.028 4.944 4.986 4 4 8 139 139 HIS 5.269 5.770 5.575 4 6 10 140 140 LYS 6.890 8.639 7.910 4 5 9 141 141 LYS 7.312 7.315 7.314 4 5 9 142 142 LYS 7.342 6.556 6.916 4 5 9 143 143 PHE 9.056 10.827 10.218 4 7 11 144 144 ILE 10.103 10.106 10.104 4 4 8 145 145 GLU 10.321 9.422 9.832 4 5 9 146 146 THR 11.632 11.223 11.458 4 3 7 147 147 PHE 13.123 14.196 13.816 4 7 11 148 148 LYS 13.531 13.733 13.643 4 5 9 149 149 LYS 14.585 14.007 14.267 4 5 9 150 150 ILE 16.073 15.477 15.778 4 4 8 151 151 MET 17.144 16.708 16.927 4 4 8 152 152 GLU 18.250 17.837 18.022 4 5 9 153 153 CYS 19.848 19.705 19.800 4 2 6 154 154 LYS 20.885 19.796 20.287 4 5 9 155 155 LYS 21.522 21.900 21.733 4 5 9 156 156 LYS 21.178 18.942 19.967 4 5 9 157 157 PRO 21.964 24.188 22.943 4 3 7 158 158 GLN 21.292 18.751 19.920 4 5 9 159 159 GLY 21.596 .000 21.596 4 0 4 160 160 GLN 23.594 22.542 23.015 4 5 9 161 161 GLY 26.070 .000 26.070 4 0 4 162 162 ASN 28.374 27.158 27.773 4 4 8 163 163 ASP 30.564 32.305 31.447 4 4 8 164 164 ASP 33.371 32.288 32.834 4 4 8 165 165 ILE 35.663 37.532 36.609 4 4 8 166 166 SER 38.392 36.624 37.812 4 2 6 167 167 HIS 40.473 42.047 41.424 4 6 10 168 168 VAL 43.252 42.636 42.989 4 3 7 169 169 LEU 44.986 44.432 44.710 4 4 8 170 170 ARG 48.050 48.371 48.255 4 7 11 171 171 GLU 49.335 49.893 49.646 4 5 9 172 172 ASP 52.137 52.591 52.365 4 4 8 173 173 GLN 53.917 53.829 53.862 3 5 8 ENDMDL Model RMS deviations: 13.5016 14.0599 13.7893 691 720 1411 MODEL 16 1 1 GLY 49.103 .000 49.103 4 0 4 2 2 HIS 44.612 44.428 44.501 4 6 10 3 3 HIS 40.488 41.477 41.084 4 6 10 4 4 HIS 36.312 36.471 36.408 4 6 10 5 5 HIS 32.311 32.830 32.623 4 6 10 6 6 HIS 27.994 29.216 28.733 4 6 10 7 7 HIS 23.743 24.680 24.310 4 6 10 8 8 LEU 20.146 21.653 20.913 4 4 8 9 9 GLU 17.184 15.837 16.449 4 5 9 10 10 CYS 14.241 13.710 14.066 4 2 6 11 11 SER 12.852 14.758 13.518 4 2 6 12 12 SER 9.885 9.743 9.838 4 2 6 13 13 ASP 7.725 9.673 8.754 4 4 8 14 14 SER 4.761 3.257 4.318 4 2 6 15 15 LEU 2.901 5.912 4.656 4 4 8 16 16 GLN .762 3.268 2.488 4 5 9 17 17 LEU .393 1.025 .776 4 4 8 18 18 HIS .201 .362 .307 4 6 10 19 19 ASN .092 .476 .343 4 4 8 20 20 VAL .177 .280 .227 4 3 7 21 21 PHE .298 1.229 .997 4 7 11 22 22 VAL .382 .576 .475 4 3 7 23 23 TYR .779 .925 .879 4 8 12 24 24 GLY .816 .000 .816 4 0 4 25 25 SER .554 1.188 .821 4 2 6 26 26 PHE .392 1.085 .897 4 7 11 27 27 GLN .536 1.892 1.455 4 5 9 28 28 ASP .408 1.023 .779 4 4 8 29 29 PRO .242 .349 .292 4 3 7 30 30 ASP .166 .863 .621 4 4 8 31 31 VAL .338 .942 .667 4 3 7 32 32 ILE .288 .400 .349 4 4 8 33 33 ASN .332 .514 .433 4 4 8 34 34 VAL .352 .640 .496 4 3 7 35 35 MET .337 .423 .382 4 4 8 36 36 LEU .449 .345 .400 4 4 8 37 37 ASP .440 .870 .690 4 4 8 38 38 ARG .272 3.913 3.126 4 7 11 39 39 THR .363 .640 .501 4 3 7 40 40 PRO .374 .458 .412 4 3 7 41 41 GLU .376 .889 .708 4 5 9 42 42 ILE .202 .315 .265 4 4 8 43 43 VAL .225 .153 .197 4 3 7 44 44 SER .265 .312 .282 4 2 6 45 45 ALA .263 .244 .259 4 1 5 46 46 THR .264 .246 .256 4 3 7 47 47 LEU .288 .340 .315 4 4 8 48 48 PRO .402 .373 .390 4 3 7 49 49 GLY .304 .000 .304 4 0 4 50 50 PHE .249 .819 .671 4 7 11 51 51 GLN .293 3.111 2.327 4 5 9 52 52 ARG .497 2.405 1.942 4 7 11 53 53 PHE .661 1.145 .996 4 7 11 54 54 ARG 1.341 3.201 2.679 4 7 11 55 55 LEU 1.603 2.828 2.299 4 4 8 56 56 LYS 1.645 3.146 2.589 4 5 9 57 57 GLY 2.449 .000 2.449 4 0 4 58 58 ARG 1.967 3.524 3.051 4 7 11 59 59 LEU 1.090 .650 .897 4 4 8 60 60 TYR .289 2.581 2.114 4 8 12 61 61 PRO .415 .446 .428 4 3 7 62 62 CYS .340 .339 .340 4 2 6 63 63 ILE .326 .313 .319 4 4 8 64 64 VAL .291 .296 .293 4 3 7 65 65 PRO .300 .366 .330 4 3 7 66 66 SER .257 .279 .265 4 2 6 67 67 GLU .229 1.012 .769 4 5 9 68 68 LYS .315 3.475 2.598 4 5 9 69 69 GLY .303 .000 .303 4 0 4 70 70 GLU .285 1.520 1.149 4 5 9 71 71 VAL .226 .337 .279 4 3 7 72 72 HIS .462 .501 .486 4 6 10 73 73 GLY .372 .000 .372 4 0 4 74 74 LYS .331 .893 .701 4 5 9 75 75 VAL .285 .301 .292 4 3 7 76 76 LEU .268 .704 .533 4 4 8 77 77 MET .367 .619 .509 4 4 8 78 78 GLY .294 .000 .294 4 0 4 79 79 VAL .211 .460 .340 4 3 7 80 80 THR .325 .992 .695 4 3 7 81 81 SER .427 1.392 .876 4 2 6 82 82 ASP .540 1.010 .810 4 4 8 83 83 GLU .451 1.767 1.351 4 5 9 84 84 LEU .514 .710 .620 4 4 8 85 85 GLU .513 1.898 1.455 4 5 9 86 86 ASN .431 1.788 1.301 4 4 8 87 87 LEU .517 .602 .561 4 4 8 88 88 ASP .548 1.091 .863 4 4 8 89 89 ALA .712 .783 .727 4 1 5 90 90 VAL .594 .755 .668 4 3 7 91 91 GLU .675 1.478 1.190 4 5 9 92 92 GLY .645 .000 .645 4 0 4 93 93 ASN .696 3.323 2.401 4 4 8 94 94 GLU .601 1.730 1.350 4 5 9 95 95 TYR .385 .735 .640 4 8 12 96 96 GLU .228 1.532 1.152 4 5 9 97 97 ARG .235 1.047 .847 4 7 11 98 98 VAL .270 .405 .335 4 3 7 99 99 THR .438 .899 .675 4 3 7 100 100 VAL .298 .526 .412 4 3 7 101 101 GLY .370 .000 .370 4 0 4 102 102 ILE .400 .299 .353 4 4 8 103 103 VAL .402 .407 .404 4 3 7 104 104 ARG .813 1.722 1.458 4 7 11 105 105 GLU 1.156 1.343 1.263 4 5 9 106 106 ASP 1.345 2.305 1.887 4 4 8 107 107 ASN 1.503 1.750 1.631 4 4 8 108 108 SER .892 .702 .833 4 2 6 109 109 GLU .429 2.325 1.756 4 5 9 110 110 LYS .276 .783 .612 4 5 9 111 111 MET .160 .470 .351 4 4 8 112 112 ALA .190 .282 .212 4 1 5 113 113 VAL .155 .155 .155 4 3 7 114 114 LYS .193 .946 .717 4 5 9 115 115 THR .187 .259 .221 4 3 7 116 116 TYR .361 .779 .669 4 8 12 117 117 MET .359 .871 .666 4 4 8 118 118 TRP .241 .314 .295 4 10 14 119 119 ILE .241 .432 .350 4 4 8 120 120 ASN .848 .621 .743 4 4 8 121 121 LYS .818 1.561 1.285 4 5 9 122 122 ALA 1.622 .430 1.464 4 1 5 123 123 ASP 1.302 2.368 1.911 4 4 8 124 124 PRO 2.210 2.954 2.555 4 3 7 125 125 ASP 1.205 4.578 3.347 4 4 8 126 126 MET 1.079 .611 .877 4 4 8 127 127 PHE .537 3.138 2.524 4 7 11 128 128 GLY 1.303 .000 1.303 4 0 4 129 129 GLU 2.402 3.816 3.264 4 5 9 130 130 TRP 3.268 3.270 3.269 4 10 14 131 131 ASN 4.562 5.621 5.119 4 4 8 132 132 PHE 4.456 3.529 3.892 4 7 11 133 133 GLU 3.233 2.249 2.730 4 5 9 134 134 GLU 4.467 5.695 5.185 4 5 9 135 135 TRP 6.077 9.194 8.422 4 10 14 136 136 LYS 5.196 4.712 4.933 4 5 9 137 137 ARG 4.241 5.058 4.777 4 7 11 138 138 LEU 6.353 6.782 6.571 4 4 8 139 139 HIS 7.269 9.358 8.584 4 6 10 140 140 LYS 5.762 2.891 4.404 4 5 9 141 141 LYS 6.750 6.882 6.824 4 5 9 142 142 LYS 8.530 11.744 10.438 4 5 9 143 143 PHE 7.251 8.000 7.736 4 7 11 144 144 ILE 5.768 4.138 5.019 4 4 8 145 145 GLU 7.756 10.170 9.175 4 5 9 146 146 THR 7.374 8.690 7.965 4 3 7 147 147 PHE 5.350 3.934 4.500 4 7 11 148 148 LYS 6.159 6.501 6.351 4 5 9 149 149 LYS 7.252 10.454 9.170 4 5 9 150 150 ILE 5.811 6.244 6.031 4 4 8 151 151 MET 5.371 4.653 5.025 4 4 8 152 152 GLU 7.206 9.448 8.524 4 5 9 153 153 CYS 7.116 7.709 7.319 4 2 6 154 154 LYS 6.514 5.478 5.961 4 5 9 155 155 LYS 7.087 9.238 8.351 4 5 9 156 156 LYS 5.012 7.517 6.523 4 5 9 157 157 PRO 4.473 4.885 4.654 4 3 7 158 158 GLN 5.533 5.415 5.468 4 5 9 159 159 GLY 8.098 .000 8.098 4 0 4 160 160 GLN 10.062 13.111 11.853 4 5 9 161 161 GLY 13.224 .000 13.224 4 0 4 162 162 ASN 15.291 16.872 16.101 4 4 8 163 163 ASP 18.746 18.139 18.445 4 4 8 164 164 ASP 20.708 21.538 21.127 4 4 8 165 165 ILE 24.041 23.313 23.680 4 4 8 166 166 SER 26.846 27.678 27.126 4 2 6 167 167 HIS 30.569 30.119 30.299 4 6 10 168 168 VAL 33.737 33.864 33.791 4 3 7 169 169 LEU 37.807 36.955 37.383 4 4 8 170 170 ARG 41.142 43.038 42.358 4 7 11 171 171 GLU 44.676 44.701 44.690 4 5 9 172 172 ASP 47.996 47.056 47.529 4 4 8 173 173 GLN 50.919 53.801 52.738 3 5 8 ENDMDL Model RMS deviations: 12.3207 13.3431 12.8526 691 720 1411 MODEL 17 1 1 GLY 30.304 .000 30.304 4 0 4 2 2 HIS 27.547 29.723 28.872 4 6 10 3 3 HIS 24.924 26.537 25.904 4 6 10 4 4 HIS 23.024 23.085 23.061 4 6 10 5 5 HIS 19.866 22.503 21.487 4 6 10 6 6 HIS 18.454 19.527 19.105 4 6 10 7 7 HIS 15.583 16.190 15.950 4 6 10 8 8 LEU 13.616 12.881 13.254 4 4 8 9 9 GLU 12.006 15.152 13.843 4 5 9 10 10 CYS 11.047 11.797 11.303 4 2 6 11 11 SER 8.202 8.336 8.247 4 2 6 12 12 SER 5.825 7.062 6.265 4 2 6 13 13 ASP 3.561 4.897 4.282 4 4 8 14 14 SER 2.082 2.451 2.211 4 2 6 15 15 LEU 2.649 5.678 4.430 4 4 8 16 16 GLN .696 3.233 2.454 4 5 9 17 17 LEU .351 .865 .660 4 4 8 18 18 HIS .300 .339 .324 4 6 10 19 19 ASN .354 .459 .410 4 4 8 20 20 VAL .397 2.127 1.425 4 3 7 21 21 PHE .448 .793 .688 4 7 11 22 22 VAL .327 .553 .438 4 3 7 23 23 TYR .261 .553 .476 4 8 12 24 24 GLY .366 .000 .366 4 0 4 25 25 SER .382 .820 .567 4 2 6 26 26 PHE .483 .987 .839 4 7 11 27 27 GLN .424 1.966 1.492 4 5 9 28 28 ASP .192 .993 .715 4 4 8 29 29 PRO .158 .253 .204 4 3 7 30 30 ASP .209 .900 .654 4 4 8 31 31 VAL .311 .976 .681 4 3 7 32 32 ILE .223 .325 .279 4 4 8 33 33 ASN .199 .351 .286 4 4 8 34 34 VAL .222 .492 .363 4 3 7 35 35 MET .255 .286 .271 4 4 8 36 36 LEU .305 .371 .339 4 4 8 37 37 ASP .198 1.723 1.226 4 4 8 38 38 ARG .342 2.272 1.824 4 7 11 39 39 THR .306 .350 .326 4 3 7 40 40 PRO .292 .355 .320 4 3 7 41 41 GLU .249 1.007 .769 4 5 9 42 42 ILE .088 .158 .128 4 4 8 43 43 VAL .066 .115 .090 4 3 7 44 44 SER .120 .205 .154 4 2 6 45 45 ALA .107 .091 .104 4 1 5 46 46 THR .121 .115 .118 4 3 7 47 47 LEU .132 .291 .226 4 4 8 48 48 PRO .184 .251 .215 4 3 7 49 49 GLY .146 .000 .146 4 0 4 50 50 PHE .141 1.093 .876 4 7 11 51 51 GLN .165 1.154 .867 4 5 9 52 52 ARG .167 3.768 3.007 4 7 11 53 53 PHE .400 1.014 .844 4 7 11 54 54 ARG .678 3.448 2.781 4 7 11 55 55 LEU 1.319 3.422 2.593 4 4 8 56 56 LYS 2.416 3.103 2.818 4 5 9 57 57 GLY 1.168 .000 1.168 4 0 4 58 58 ARG .609 1.780 1.467 4 7 11 59 59 LEU .209 .501 .384 4 4 8 60 60 TYR .267 1.244 1.028 4 8 12 61 61 PRO .212 .289 .248 4 3 7 62 62 CYS .181 .213 .192 4 2 6 63 63 ILE .217 .322 .275 4 4 8 64 64 VAL .134 .184 .157 4 3 7 65 65 PRO .153 .161 .157 4 3 7 66 66 SER .169 .273 .209 4 2 6 67 67 GLU .268 2.587 1.937 4 5 9 68 68 LYS .519 1.255 .997 4 5 9 69 69 GLY .160 .000 .160 4 0 4 70 70 GLU .137 1.005 .754 4 5 9 71 71 VAL .305 .251 .283 4 3 7 72 72 HIS .267 .671 .547 4 6 10 73 73 GLY .198 .000 .198 4 0 4 74 74 LYS .155 .848 .641 4 5 9 75 75 VAL .090 .130 .109 4 3 7 76 76 LEU .121 .514 .373 4 4 8 77 77 MET .153 .734 .530 4 4 8 78 78 GLY .302 .000 .302 4 0 4 79 79 VAL .201 .557 .395 4 3 7 80 80 THR .118 .404 .279 4 3 7 81 81 SER .305 .775 .512 4 2 6 82 82 ASP .402 .892 .692 4 4 8 83 83 GLU .254 2.168 1.625 4 5 9 84 84 LEU .390 1.272 .941 4 4 8 85 85 GLU .442 1.057 .841 4 5 9 86 86 ASN .447 1.846 1.343 4 4 8 87 87 LEU .370 .560 .475 4 4 8 88 88 ASP .412 .745 .602 4 4 8 89 89 ALA .308 .267 .300 4 1 5 90 90 VAL .231 1.351 .902 4 3 7 91 91 GLU .501 1.101 .886 4 5 9 92 92 GLY .555 .000 .555 4 0 4 93 93 ASN .283 .924 .684 4 4 8 94 94 GLU .186 .944 .715 4 5 9 95 95 TYR .162 1.128 .926 4 8 12 96 96 GLU .151 .852 .643 4 5 9 97 97 ARG .350 1.480 1.199 4 7 11 98 98 VAL .383 .409 .394 4 3 7 99 99 THR .472 1.869 1.274 4 3 7 100 100 VAL .202 .132 .176 4 3 7 101 101 GLY .193 .000 .193 4 0 4 102 102 ILE .204 .209 .206 4 4 8 103 103 VAL .172 .196 .183 4 3 7 104 104 ARG .229 .600 .499 4 7 11 105 105 GLU .365 1.517 1.157 4 5 9 106 106 ASP .404 2.127 1.531 4 4 8 107 107 ASN .540 1.269 .975 4 4 8 108 108 SER .256 1.075 .655 4 2 6 109 109 GLU .178 2.242 1.676 4 5 9 110 110 LYS .220 .563 .445 4 5 9 111 111 MET .119 .477 .347 4 4 8 112 112 ALA .347 .451 .370 4 1 5 113 113 VAL .258 .363 .307 4 3 7 114 114 LYS .538 .819 .708 4 5 9 115 115 THR .196 .617 .430 4 3 7 116 116 TYR .281 1.261 1.042 4 8 12 117 117 MET .211 1.145 .823 4 4 8 118 118 TRP .263 .285 .279 4 10 14 119 119 ILE .364 .499 .437 4 4 8 120 120 ASN 1.319 1.324 1.321 4 4 8 121 121 LYS 1.626 .983 1.308 4 5 9 122 122 ALA 1.109 1.893 1.304 4 1 5 123 123 ASP 1.178 1.579 1.393 4 4 8 124 124 PRO 1.335 1.202 1.279 4 3 7 125 125 ASP 1.266 1.429 1.350 4 4 8 126 126 MET 1.767 .930 1.412 4 4 8 127 127 PHE 1.040 2.040 1.744 4 7 11 128 128 GLY 1.783 .000 1.783 4 0 4 129 129 GLU 1.792 4.325 3.438 4 5 9 130 130 TRP 1.654 8.101 6.904 4 10 14 131 131 ASN 1.702 1.599 1.651 4 4 8 132 132 PHE 3.632 8.701 7.278 4 7 11 133 133 GLU 3.772 7.946 6.434 4 5 9 134 134 GLU 3.698 6.981 5.758 4 5 9 135 135 TRP 3.519 8.268 7.236 4 10 14 136 136 LYS 2.412 5.471 4.383 4 5 9 137 137 ARG 5.199 10.668 9.070 4 7 11 138 138 LEU 7.399 9.621 8.582 4 4 8 139 139 HIS 6.014 7.825 7.156 4 6 10 140 140 LYS 5.829 7.512 6.816 4 5 9 141 141 LYS 9.474 14.251 12.358 4 5 9 142 142 LYS 9.487 11.933 10.914 4 5 9 143 143 PHE 7.475 7.343 7.391 4 7 11 144 144 ILE 9.532 9.606 9.569 4 4 8 145 145 GLU 12.371 15.702 14.317 4 5 9 146 146 THR 10.697 10.081 10.438 4 3 7 147 147 PHE 10.372 7.840 8.845 4 7 11 148 148 LYS 13.902 16.043 15.129 4 5 9 149 149 LYS 14.200 16.167 15.324 4 5 9 150 150 ILE 12.538 9.475 11.112 4 4 8 151 151 MET 15.779 17.149 16.478 4 4 8 152 152 GLU 18.099 21.212 19.889 4 5 9 153 153 CYS 16.461 13.903 15.655 4 2 6 154 154 LYS 18.536 15.288 16.809 4 5 9 155 155 LYS 22.534 23.669 23.171 4 5 9 156 156 LYS 25.619 23.736 24.590 4 5 9 157 157 PRO 29.333 28.307 28.898 4 3 7 158 158 GLN 31.382 30.220 30.742 4 5 9 159 159 GLY 33.816 .000 33.816 4 0 4 160 160 GLN 36.096 36.600 36.377 4 5 9 161 161 GLY 38.202 .000 38.202 4 0 4 162 162 ASN 39.859 42.384 41.141 4 4 8 163 163 ASP 42.621 41.386 42.008 4 4 8 164 164 ASP 44.614 43.386 44.004 4 4 8 165 165 ILE 48.232 48.690 48.462 4 4 8 166 166 SER 49.289 50.124 49.569 4 2 6 167 167 HIS 51.555 54.190 53.151 4 6 10 168 168 VAL 53.208 51.349 52.419 4 3 7 169 169 LEU 56.502 56.541 56.522 4 4 8 170 170 ARG 60.676 60.608 60.633 4 7 11 171 171 GLU 63.251 66.040 64.815 4 5 9 172 172 ASP 66.688 64.799 65.751 4 4 8 173 173 GLN 69.221 70.345 69.925 3 5 8 ENDMDL Model RMS deviations: 16.7653 17.5849 17.1884 691 720 1411 MODEL 18 1 1 GLY 31.447 .000 31.447 4 0 4 2 2 HIS 28.959 31.852 30.727 4 6 10 3 3 HIS 26.247 25.819 25.991 4 6 10 4 4 HIS 23.129 22.228 22.593 4 6 10 5 5 HIS 20.670 20.263 20.427 4 6 10 6 6 HIS 17.459 18.397 18.028 4 6 10 7 7 HIS 15.185 13.045 13.940 4 6 10 8 8 LEU 12.569 13.379 12.980 4 4 8 9 9 GLU 11.639 9.774 10.644 4 5 9 10 10 CYS 10.159 11.869 10.759 4 2 6 11 11 SER 9.282 11.501 10.076 4 2 6 12 12 SER 6.235 5.798 6.093 4 2 6 13 13 ASP 5.820 9.054 7.611 4 4 8 14 14 SER 3.524 3.219 3.425 4 2 6 15 15 LEU 2.255 4.455 3.531 4 4 8 16 16 GLN 1.137 2.627 2.099 4 5 9 17 17 LEU .521 1.132 .881 4 4 8 18 18 HIS .393 .535 .483 4 6 10 19 19 ASN .265 1.556 1.116 4 4 8 20 20 VAL .200 .323 .260 4 3 7 21 21 PHE .314 .690 .582 4 7 11 22 22 VAL .561 1.526 1.085 4 3 7 23 23 TYR .855 1.090 1.018 4 8 12 24 24 GLY 1.063 .000 1.063 4 0 4 25 25 SER .917 .870 .902 4 2 6 26 26 PHE .635 1.203 1.033 4 7 11 27 27 GLN .573 1.537 1.208 4 5 9 28 28 ASP .589 1.447 1.105 4 4 8 29 29 PRO .394 .490 .438 4 3 7 30 30 ASP .462 2.371 1.708 4 4 8 31 31 VAL .585 1.286 .951 4 3 7 32 32 ILE .407 .401 .404 4 4 8 33 33 ASN .591 .434 .519 4 4 8 34 34 VAL .790 1.152 .962 4 3 7 35 35 MET .740 1.128 .954 4 4 8 36 36 LEU .977 .955 .966 4 4 8 37 37 ASP .796 1.511 1.207 4 4 8 38 38 ARG .717 1.455 1.239 4 7 11 39 39 THR .711 1.544 1.145 4 3 7 40 40 PRO .509 .656 .577 4 3 7 41 41 GLU .439 1.099 .870 4 5 9 42 42 ILE .456 .505 .481 4 4 8 43 43 VAL .391 .444 .415 4 3 7 44 44 SER .364 .447 .394 4 2 6 45 45 ALA .240 .230 .238 4 1 5 46 46 THR .129 .210 .169 4 3 7 47 47 LEU .085 .090 .088 4 4 8 48 48 PRO .187 .170 .180 4 3 7 49 49 GLY .260 .000 .260 4 0 4 50 50 PHE .218 .773 .631 4 7 11 51 51 GLN .395 2.983 2.239 4 5 9 52 52 ARG .144 3.419 2.729 4 7 11 53 53 PHE .244 1.192 .962 4 7 11 54 54 ARG .688 4.133 3.323 4 7 11 55 55 LEU 1.753 1.945 1.852 4 4 8 56 56 LYS 2.273 4.239 3.504 4 5 9 57 57 GLY 2.301 .000 2.301 4 0 4 58 58 ARG 1.249 1.722 1.567 4 7 11 59 59 LEU .793 .485 .657 4 4 8 60 60 TYR .449 1.637 1.362 4 8 12 61 61 PRO .439 .455 .446 4 3 7 62 62 CYS .541 .389 .496 4 2 6 63 63 ILE .095 .204 .159 4 4 8 64 64 VAL .065 .151 .110 4 3 7 65 65 PRO .104 .186 .145 4 3 7 66 66 SER .246 .251 .248 4 2 6 67 67 GLU .388 1.204 .934 4 5 9 68 68 LYS .621 1.523 1.208 4 5 9 69 69 GLY .346 .000 .346 4 0 4 70 70 GLU .270 .955 .734 4 5 9 71 71 VAL .281 .234 .262 4 3 7 72 72 HIS .246 .295 .277 4 6 10 73 73 GLY .358 .000 .358 4 0 4 74 74 LYS .354 .848 .674 4 5 9 75 75 VAL .336 .330 .333 4 3 7 76 76 LEU .302 .683 .528 4 4 8 77 77 MET .341 1.004 .750 4 4 8 78 78 GLY .707 .000 .707 4 0 4 79 79 VAL .837 1.415 1.122 4 3 7 80 80 THR .724 .659 .697 4 3 7 81 81 SER .755 1.398 1.016 4 2 6 82 82 ASP .532 1.360 1.032 4 4 8 83 83 GLU .446 1.105 .875 4 5 9 84 84 LEU .315 1.258 .917 4 4 8 85 85 GLU .349 1.643 1.247 4 5 9 86 86 ASN .317 1.454 1.052 4 4 8 87 87 LEU .466 .526 .497 4 4 8 88 88 ASP .541 1.176 .916 4 4 8 89 89 ALA .571 .576 .572 4 1 5 90 90 VAL .382 .644 .511 4 3 7 91 91 GLU .347 1.349 1.032 4 5 9 92 92 GLY .349 .000 .349 4 0 4 93 93 ASN .438 .845 .673 4 4 8 94 94 GLU .297 1.778 1.340 4 5 9 95 95 TYR .184 .630 .525 4 8 12 96 96 GLU .138 .899 .677 4 5 9 97 97 ARG .351 1.351 1.098 4 7 11 98 98 VAL .437 1.608 1.103 4 3 7 99 99 THR .457 .637 .542 4 3 7 100 100 VAL .316 .658 .493 4 3 7 101 101 GLY .583 .000 .583 4 0 4 102 102 ILE .368 .330 .350 4 4 8 103 103 VAL .372 .594 .480 4 3 7 104 104 ARG .503 .630 .587 4 7 11 105 105 GLU .484 .947 .776 4 5 9 106 106 ASP .727 1.588 1.235 4 4 8 107 107 ASN 1.423 1.964 1.715 4 4 8 108 108 SER .680 .680 .680 4 2 6 109 109 GLU .616 1.812 1.412 4 5 9 110 110 LYS .618 1.342 1.082 4 5 9 111 111 MET .423 .751 .610 4 4 8 112 112 ALA .469 .573 .492 4 1 5 113 113 VAL .369 .448 .405 4 3 7 114 114 LYS .227 .636 .498 4 5 9 115 115 THR .239 .266 .251 4 3 7 116 116 TYR .227 1.090 .899 4 8 12 117 117 MET .244 .412 .339 4 4 8 118 118 TRP .227 .188 .200 4 10 14 119 119 ILE .261 .354 .311 4 4 8 120 120 ASN .800 .396 .631 4 4 8 121 121 LYS .596 1.246 1.011 4 5 9 122 122 ALA .606 .831 .657 4 1 5 123 123 ASP .368 .942 .715 4 4 8 124 124 PRO 1.324 2.017 1.657 4 3 7 125 125 ASP 1.479 2.305 1.937 4 4 8 126 126 MET 1.346 1.049 1.206 4 4 8 127 127 PHE 1.523 5.759 4.685 4 7 11 128 128 GLY .883 .000 .883 4 0 4 129 129 GLU 1.558 3.378 2.724 4 5 9 130 130 TRP 2.532 2.860 2.770 4 10 14 131 131 ASN 3.614 3.539 3.577 4 4 8 132 132 PHE 4.354 4.070 4.175 4 7 11 133 133 GLU 5.725 7.082 6.514 4 5 9 134 134 GLU 6.840 6.868 6.855 4 5 9 135 135 TRP 7.219 7.454 7.388 4 10 14 136 136 LYS 8.138 7.590 7.838 4 5 9 137 137 ARG 9.658 11.069 10.578 4 7 11 138 138 LEU 10.079 10.332 10.206 4 4 8 139 139 HIS 9.967 8.580 9.160 4 6 10 140 140 LYS 11.507 12.645 12.152 4 5 9 141 141 LYS 13.417 14.523 14.042 4 5 9 142 142 LYS 13.623 12.829 13.188 4 5 9 143 143 PHE 14.309 11.554 12.625 4 7 11 144 144 ILE 15.857 15.052 15.460 4 4 8 145 145 GLU 17.396 17.794 17.618 4 5 9 146 146 THR 18.228 17.313 17.842 4 3 7 147 147 PHE 18.902 17.426 17.977 4 7 11 148 148 LYS 20.322 19.281 19.750 4 5 9 149 149 LYS 22.031 23.771 23.014 4 5 9 150 150 ILE 22.375 20.754 21.580 4 4 8 151 151 MET 23.077 21.027 22.076 4 4 8 152 152 GLU 24.883 24.529 24.687 4 5 9 153 153 CYS 26.594 26.835 26.674 4 2 6 154 154 LYS 26.802 25.418 26.042 4 5 9 155 155 LYS 27.072 24.336 25.588 4 5 9 156 156 LYS 27.478 28.681 28.153 4 5 9 157 157 PRO 28.022 25.950 27.153 4 3 7 158 158 GLN 29.267 32.462 31.083 4 5 9 159 159 GLY 30.515 .000 30.515 4 0 4 160 160 GLN 29.225 30.981 30.213 4 5 9 161 161 GLY 29.814 .000 29.814 4 0 4 162 162 ASN 30.353 32.294 31.339 4 4 8 163 163 ASP 30.646 29.144 29.904 4 4 8 164 164 ASP 32.716 32.731 32.724 4 4 8 165 165 ILE 33.449 33.358 33.404 4 4 8 166 166 SER 36.208 35.609 36.010 4 2 6 167 167 HIS 38.482 37.976 38.179 4 6 10 168 168 VAL 41.822 42.634 42.172 4 3 7 169 169 LEU 44.489 44.786 44.638 4 4 8 170 170 ARG 48.246 47.373 47.692 4 7 11 171 171 GLU 51.658 54.305 53.145 4 5 9 172 172 ASP 55.388 54.168 54.781 4 4 8 173 173 GLN 58.524 60.923 60.035 3 5 8 ENDMDL Model RMS deviations: 14.8512 15.4171 15.1426 691 720 1411 MODEL 19 1 1 GLY 34.205 .000 34.205 4 0 4 2 2 HIS 31.823 30.947 31.300 4 6 10 3 3 HIS 29.274 30.386 29.946 4 6 10 4 4 HIS 26.061 25.512 25.733 4 6 10 5 5 HIS 22.733 24.837 24.017 4 6 10 6 6 HIS 19.926 21.060 20.614 4 6 10 7 7 HIS 16.422 15.334 15.778 4 6 10 8 8 LEU 14.304 16.172 15.266 4 4 8 9 9 GLU 12.789 14.354 13.680 4 5 9 10 10 CYS 11.229 9.746 10.758 4 2 6 11 11 SER 11.289 13.558 12.093 4 2 6 12 12 SER 8.805 7.557 8.410 4 2 6 13 13 ASP 7.260 9.542 8.478 4 4 8 14 14 SER 4.549 4.254 4.453 4 2 6 15 15 LEU 3.032 4.452 3.809 4 4 8 16 16 GLN .548 2.250 1.716 4 5 9 17 17 LEU .107 .880 .627 4 4 8 18 18 HIS .139 .145 .143 4 6 10 19 19 ASN .234 1.390 .997 4 4 8 20 20 VAL .202 .367 .285 4 3 7 21 21 PHE .208 .653 .536 4 7 11 22 22 VAL .227 1.547 1.027 4 3 7 23 23 TYR .381 .704 .616 4 8 12 24 24 GLY .403 .000 .403 4 0 4 25 25 SER .435 .686 .532 4 2 6 26 26 PHE .345 1.000 .824 4 7 11 27 27 GLN .842 1.353 1.154 4 5 9 28 28 ASP .440 .971 .754 4 4 8 29 29 PRO .372 .515 .439 4 3 7 30 30 ASP .322 .866 .653 4 4 8 31 31 VAL .264 .889 .615 4 3 7 32 32 ILE .311 .294 .303 4 4 8 33 33 ASN .314 .306 .310 4 4 8 34 34 VAL .424 .715 .567 4 3 7 35 35 MET .515 .490 .502 4 4 8 36 36 LEU .469 .532 .501 4 4 8 37 37 ASP .239 .864 .634 4 4 8 38 38 ARG .272 3.565 2.848 4 7 11 39 39 THR .401 .542 .467 4 3 7 40 40 PRO .337 .360 .347 4 3 7 41 41 GLU .258 .862 .665 4 5 9 42 42 ILE .159 .138 .149 4 4 8 43 43 VAL .112 .124 .118 4 3 7 44 44 SER .127 .121 .125 4 2 6 45 45 ALA .158 .143 .155 4 1 5 46 46 THR .158 .216 .185 4 3 7 47 47 LEU .177 .151 .165 4 4 8 48 48 PRO .219 .243 .229 4 3 7 49 49 GLY .315 .000 .315 4 0 4 50 50 PHE .279 1.166 .945 4 7 11 51 51 GLN .400 2.934 2.203 4 5 9 52 52 ARG .334 2.830 2.267 4 7 11 53 53 PHE .505 1.318 1.095 4 7 11 54 54 ARG .806 2.661 2.178 4 7 11 55 55 LEU .982 2.596 1.963 4 4 8 56 56 LYS 1.131 2.362 1.915 4 5 9 57 57 GLY .834 .000 .834 4 0 4 58 58 ARG .701 1.446 1.228 4 7 11 59 59 LEU .596 .435 .522 4 4 8 60 60 TYR .305 1.084 .903 4 8 12 61 61 PRO .179 .359 .271 4 3 7 62 62 CYS .311 .417 .350 4 2 6 63 63 ILE .221 .265 .244 4 4 8 64 64 VAL .264 .296 .278 4 3 7 65 65 PRO .251 .200 .231 4 3 7 66 66 SER .232 .232 .232 4 2 6 67 67 GLU .279 1.203 .916 4 5 9 68 68 LYS .484 .833 .700 4 5 9 69 69 GLY .275 .000 .275 4 0 4 70 70 GLU .294 1.225 .934 4 5 9 71 71 VAL .358 .298 .333 4 3 7 72 72 HIS .091 .201 .166 4 6 10 73 73 GLY .080 .000 .080 4 0 4 74 74 LYS .065 .458 .344 4 5 9 75 75 VAL .089 .104 .096 4 3 7 76 76 LEU .209 .526 .400 4 4 8 77 77 MET .262 .816 .606 4 4 8 78 78 GLY .371 .000 .371 4 0 4 79 79 VAL .186 .409 .302 4 3 7 80 80 THR .226 .401 .313 4 3 7 81 81 SER .309 1.112 .689 4 2 6 82 82 ASP .369 1.260 .928 4 4 8 83 83 GLU .313 1.344 1.023 4 5 9 84 84 LEU .492 .657 .580 4 4 8 85 85 GLU .563 1.761 1.365 4 5 9 86 86 ASN .571 .745 .664 4 4 8 87 87 LEU .694 .742 .718 4 4 8 88 88 ASP .811 1.316 1.093 4 4 8 89 89 ALA .585 .567 .582 4 1 5 90 90 VAL .349 .697 .527 4 3 7 91 91 GLU .590 1.286 1.036 4 5 9 92 92 GLY .607 .000 .607 4 0 4 93 93 ASN .284 1.036 .760 4 4 8 94 94 GLU .323 .918 .717 4 5 9 95 95 TYR .253 .684 .577 4 8 12 96 96 GLU .272 1.405 1.063 4 5 9 97 97 ARG .298 1.201 .975 4 7 11 98 98 VAL .228 .245 .235 4 3 7 99 99 THR .227 1.620 1.074 4 3 7 100 100 VAL .090 .101 .095 4 3 7 101 101 GLY .058 .000 .058 4 0 4 102 102 ILE .055 .120 .094 4 4 8 103 103 VAL .095 .232 .168 4 3 7 104 104 ARG .209 .732 .597 4 7 11 105 105 GLU .310 1.850 1.395 4 5 9 106 106 ASP .313 1.426 1.032 4 4 8 107 107 ASN .803 1.211 1.027 4 4 8 108 108 SER .622 .609 .618 4 2 6 109 109 GLU .287 2.505 1.877 4 5 9 110 110 LYS .206 1.013 .767 4 5 9 111 111 MET .222 .736 .544 4 4 8 112 112 ALA .209 .239 .215 4 1 5 113 113 VAL .207 .166 .190 4 3 7 114 114 LYS .196 .731 .560 4 5 9 115 115 THR .174 .214 .192 4 3 7 116 116 TYR .266 .722 .609 4 8 12 117 117 MET .211 .464 .361 4 4 8 118 118 TRP .272 .424 .387 4 10 14 119 119 ILE .574 .449 .516 4 4 8 120 120 ASN .879 2.095 1.606 4 4 8 121 121 LYS .718 1.302 1.082 4 5 9 122 122 ALA .436 .866 .550 4 1 5 123 123 ASP .690 1.925 1.446 4 4 8 124 124 PRO 1.485 1.689 1.576 4 3 7 125 125 ASP 1.372 2.706 2.146 4 4 8 126 126 MET 1.385 .886 1.163 4 4 8 127 127 PHE 1.030 2.102 1.788 4 7 11 128 128 GLY .895 .000 .895 4 0 4 129 129 GLU 1.289 3.803 2.962 4 5 9 130 130 TRP 1.729 2.286 2.142 4 10 14 131 131 ASN 1.489 1.080 1.301 4 4 8 132 132 PHE 2.644 4.089 3.631 4 7 11 133 133 GLU 4.117 6.645 5.663 4 5 9 134 134 GLU 3.915 4.801 4.430 4 5 9 135 135 TRP 3.561 3.491 3.511 4 10 14 136 136 LYS 4.922 6.405 5.793 4 5 9 137 137 ARG 5.900 6.097 6.026 4 7 11 138 138 LEU 5.351 4.422 4.909 4 4 8 139 139 HIS 5.620 5.100 5.314 4 6 10 140 140 LYS 7.364 9.501 8.617 4 5 9 141 141 LYS 8.780 10.128 9.553 4 5 9 142 142 LYS 8.834 7.985 8.373 4 5 9 143 143 PHE 9.818 6.960 8.117 4 7 11 144 144 ILE 11.562 11.146 11.356 4 4 8 145 145 GLU 12.786 13.090 12.955 4 5 9 146 146 THR 13.771 12.758 13.346 4 3 7 147 147 PHE 14.855 14.377 14.553 4 7 11 148 148 LYS 15.997 14.155 15.002 4 5 9 149 149 LYS 17.566 16.545 17.006 4 5 9 150 150 ILE 18.287 16.927 17.620 4 4 8 151 151 MET 19.347 19.269 19.308 4 4 8 152 152 GLU 20.142 19.342 19.702 4 5 9 153 153 CYS 21.227 20.879 21.112 4 2 6 154 154 LYS 22.383 21.172 21.719 4 5 9 155 155 LYS 22.844 22.694 22.761 4 5 9 156 156 LYS 20.835 24.612 23.010 4 5 9 157 157 PRO 19.484 20.307 19.841 4 3 7 158 158 GLN 18.196 15.378 16.689 4 5 9 159 159 GLY 17.622 .000 17.622 4 0 4 160 160 GLN 18.001 19.603 18.908 4 5 9 161 161 GLY 18.645 .000 18.645 4 0 4 162 162 ASN 19.335 22.373 20.909 4 4 8 163 163 ASP 21.533 19.289 20.441 4 4 8 164 164 ASP 23.544 25.129 24.349 4 4 8 165 165 ILE 26.666 26.751 26.708 4 4 8 166 166 SER 29.148 29.969 29.425 4 2 6 167 167 HIS 32.576 30.835 31.543 4 6 10 168 168 VAL 35.607 35.326 35.487 4 3 7 169 169 LEU 39.463 40.144 39.805 4 4 8 170 170 ARG 42.705 43.579 43.264 4 7 11 171 171 GLU 46.039 46.056 46.048 4 5 9 172 172 ASP 49.442 48.805 49.124 4 4 8 173 173 GLN 52.579 53.638 53.243 3 5 8 ENDMDL Model RMS deviations: 12.6128 13.3109 12.9737 691 720 1411 MODEL 20 1 1 GLY 32.384 .000 32.384 4 0 4 2 2 HIS 29.965 29.234 29.529 4 6 10 3 3 HIS 26.194 27.523 27.000 4 6 10 4 4 HIS 23.504 22.038 22.636 4 6 10 5 5 HIS 20.161 21.271 20.834 4 6 10 6 6 HIS 18.143 15.299 16.495 4 6 10 7 7 HIS 16.296 17.428 16.984 4 6 10 8 8 LEU 15.612 14.034 14.844 4 4 8 9 9 GLU 15.060 17.624 16.534 4 5 9 10 10 CYS 12.726 12.673 12.708 4 2 6 11 11 SER 10.354 10.827 10.514 4 2 6 12 12 SER 8.569 10.449 9.238 4 2 6 13 13 ASP 7.441 7.372 7.407 4 4 8 14 14 SER 5.248 6.785 5.806 4 2 6 15 15 LEU 2.884 2.813 2.848 4 4 8 16 16 GLN .407 2.706 2.035 4 5 9 17 17 LEU .371 .960 .728 4 4 8 18 18 HIS .296 .332 .318 4 6 10 19 19 ASN .139 1.180 .840 4 4 8 20 20 VAL .118 .248 .185 4 3 7 21 21 PHE .169 .654 .531 4 7 11 22 22 VAL .255 .690 .491 4 3 7 23 23 TYR .581 1.395 1.187 4 8 12 24 24 GLY 1.253 .000 1.253 4 0 4 25 25 SER 1.346 2.437 1.785 4 2 6 26 26 PHE .560 1.190 1.007 4 7 11 27 27 GLN .758 2.552 1.968 4 5 9 28 28 ASP .611 .961 .805 4 4 8 29 29 PRO .458 .567 .508 4 3 7 30 30 ASP .408 1.245 .926 4 4 8 31 31 VAL .364 1.162 .809 4 3 7 32 32 ILE .303 .328 .316 4 4 8 33 33 ASN .283 .277 .280 4 4 8 34 34 VAL .349 .575 .460 4 3 7 35 35 MET .470 .406 .439 4 4 8 36 36 LEU .521 .480 .501 4 4 8 37 37 ASP .448 1.000 .775 4 4 8 38 38 ARG .318 2.606 2.088 4 7 11 39 39 THR .212 .552 .396 4 3 7 40 40 PRO .103 .190 .147 4 3 7 41 41 GLU .185 .826 .628 4 5 9 42 42 ILE .132 .336 .255 4 4 8 43 43 VAL .125 .134 .129 4 3 7 44 44 SER .119 .153 .131 4 2 6 45 45 ALA .134 .125 .132 4 1 5 46 46 THR .146 .182 .162 4 3 7 47 47 LEU .080 .101 .091 4 4 8 48 48 PRO .156 .195 .174 4 3 7 49 49 GLY .202 .000 .202 4 0 4 50 50 PHE .146 .726 .586 4 7 11 51 51 GLN .236 .888 .681 4 5 9 52 52 ARG .215 3.257 2.602 4 7 11 53 53 PHE .280 .820 .676 4 7 11 54 54 ARG .787 2.007 1.670 4 7 11 55 55 LEU .703 3.022 2.194 4 4 8 56 56 LYS 1.095 1.471 1.317 4 5 9 57 57 GLY 1.250 .000 1.250 4 0 4 58 58 ARG .911 1.641 1.420 4 7 11 59 59 LEU .511 .443 .478 4 4 8 60 60 TYR .677 1.302 1.133 4 8 12 61 61 PRO .768 .651 .720 4 3 7 62 62 CYS .565 .484 .539 4 2 6 63 63 ILE .185 .171 .178 4 4 8 64 64 VAL .134 .160 .146 4 3 7 65 65 PRO .156 .109 .138 4 3 7 66 66 SER .237 .283 .253 4 2 6 67 67 GLU .305 1.013 .782 4 5 9 68 68 LYS .297 1.557 1.177 4 5 9 69 69 GLY .197 .000 .197 4 0 4 70 70 GLU .143 .934 .702 4 5 9 71 71 VAL .186 .174 .181 4 3 7 72 72 HIS .086 .177 .147 4 6 10 73 73 GLY .065 .000 .065 4 0 4 74 74 LYS .075 .948 .709 4 5 9 75 75 VAL .156 .114 .140 4 3 7 76 76 LEU .069 .848 .601 4 4 8 77 77 MET .156 1.045 .747 4 4 8 78 78 GLY .543 .000 .543 4 0 4 79 79 VAL .613 .691 .648 4 3 7 80 80 THR .500 .583 .537 4 3 7 81 81 SER .610 .734 .654 4 2 6 82 82 ASP .517 1.513 1.131 4 4 8 83 83 GLU .176 1.377 1.033 4 5 9 84 84 LEU .144 .586 .427 4 4 8 85 85 GLU .260 1.493 1.126 4 5 9 86 86 ASN .357 .703 .558 4 4 8 87 87 LEU .394 .493 .447 4 4 8 88 88 ASP .384 .701 .565 4 4 8 89 89 ALA .317 .397 .334 4 1 5 90 90 VAL .397 .764 .583 4 3 7 91 91 GLU .363 1.194 .922 4 5 9 92 92 GLY .418 .000 .418 4 0 4 93 93 ASN .701 1.446 1.136 4 4 8 94 94 GLU .645 1.271 1.040 4 5 9 95 95 TYR .525 1.275 1.084 4 8 12 96 96 GLU .287 2.230 1.673 4 5 9 97 97 ARG .224 .566 .472 4 7 11 98 98 VAL .070 .152 .113 4 3 7 99 99 THR .072 1.643 1.077 4 3 7 100 100 VAL .188 .272 .228 4 3 7 101 101 GLY .217 .000 .217 4 0 4 102 102 ILE .244 .216 .230 4 4 8 103 103 VAL .291 .272 .283 4 3 7 104 104 ARG .385 .926 .775 4 7 11 105 105 GLU .278 1.474 1.114 4 5 9 106 106 ASP .239 1.719 1.228 4 4 8 107 107 ASN .689 2.679 1.956 4 4 8 108 108 SER .991 .895 .960 4 2 6 109 109 GLU .728 1.733 1.380 4 5 9 110 110 LYS .409 1.453 1.117 4 5 9 111 111 MET .193 1.014 .730 4 4 8 112 112 ALA .199 .221 .203 4 1 5 113 113 VAL .183 .207 .194 4 3 7 114 114 LYS .150 .511 .394 4 5 9 115 115 THR .197 .313 .253 4 3 7 116 116 TYR .232 1.052 .869 4 8 12 117 117 MET .243 .281 .263 4 4 8 118 118 TRP .280 .299 .293 4 10 14 119 119 ILE .300 .715 .549 4 4 8 120 120 ASN .976 1.571 1.308 4 4 8 121 121 LYS 1.052 .670 .861 4 5 9 122 122 ALA 1.210 1.403 1.251 4 1 5 123 123 ASP 1.565 1.898 1.739 4 4 8 124 124 PRO 1.553 1.792 1.659 4 3 7 125 125 ASP 1.055 1.625 1.370 4 4 8 126 126 MET .936 1.585 1.302 4 4 8 127 127 PHE 1.846 3.011 2.648 4 7 11 128 128 GLY 2.149 .000 2.149 4 0 4 129 129 GLU 2.838 4.393 3.782 4 5 9 130 130 TRP 3.372 3.359 3.363 4 10 14 131 131 ASN 4.245 3.707 3.985 4 4 8 132 132 PHE 5.349 7.132 6.540 4 7 11 133 133 GLU 5.270 6.194 5.802 4 5 9 134 134 GLU 5.880 6.217 6.069 4 5 9 135 135 TRP 7.020 8.799 8.330 4 10 14 136 136 LYS 6.732 5.475 6.066 4 5 9 137 137 ARG 7.092 5.965 6.397 4 7 11 138 138 LEU 8.189 7.851 8.022 4 4 8 139 139 HIS 8.850 9.674 9.353 4 6 10 140 140 LYS 8.913 7.763 8.294 4 5 9 141 141 LYS 11.135 13.189 12.318 4 5 9 142 142 LYS 11.879 12.867 12.438 4 5 9 143 143 PHE 11.159 9.094 9.895 4 7 11 144 144 ILE 12.084 11.059 11.583 4 4 8 145 145 GLU 14.250 15.623 15.029 4 5 9 146 146 THR 13.808 13.375 13.624 4 3 7 147 147 PHE 13.403 11.111 11.995 4 7 11 148 148 LYS 15.452 16.938 16.294 4 5 9 149 149 LYS 16.648 18.198 17.526 4 5 9 150 150 ILE 15.733 13.703 14.753 4 4 8 151 151 MET 16.803 16.207 16.508 4 4 8 152 152 GLU 19.137 20.340 19.814 4 5 9 153 153 CYS 19.663 18.825 19.388 4 2 6 154 154 LYS 19.838 16.532 18.076 4 5 9 155 155 LYS 20.568 24.908 23.080 4 5 9 156 156 LYS 18.984 17.716 18.291 4 5 9 157 157 PRO 18.403 19.618 18.933 4 3 7 158 158 GLN 17.949 15.472 16.619 4 5 9 159 159 GLY 16.955 .000 16.955 4 0 4 160 160 GLN 18.175 18.095 18.131 4 5 9 161 161 GLY 18.972 .000 18.972 4 0 4 162 162 ASN 20.264 23.163 21.762 4 4 8 163 163 ASP 21.736 19.785 20.783 4 4 8 164 164 ASP 23.955 25.684 24.835 4 4 8 165 165 ILE 25.662 24.920 25.294 4 4 8 166 166 SER 27.785 29.961 28.529 4 2 6 167 167 HIS 28.010 23.766 25.548 4 6 10 168 168 VAL 28.422 30.644 29.395 4 3 7 169 169 LEU 30.335 28.390 29.378 4 4 8 170 170 ARG 30.596 33.361 32.383 4 7 11 171 171 GLU 32.981 29.986 31.352 4 5 9 172 172 ASP 34.850 36.575 35.723 4 4 8 173 173 GLN 37.239 39.660 38.770 3 5 8 ENDMDL Model RMS deviations: 11.0336 11.4675 11.2571 691 720 1411 ALL MODELS 1 1 GLY 37.331 .000 37.331 80 0 80 2 2 HIS 34.460 35.432 35.046 80 120 200 3 3 HIS 31.607 31.535 31.564 80 120 200 4 4 HIS 28.729 29.686 29.307 80 120 200 5 5 HIS 25.800 25.853 25.832 80 120 200 6 6 HIS 22.927 23.769 23.436 80 120 200 7 7 HIS 20.130 20.015 20.061 80 120 200 8 8 LEU 17.731 18.870 18.310 80 80 160 9 9 GLU 15.566 15.839 15.718 80 100 180 10 10 CYS 13.006 13.571 13.197 80 40 120 11 11 SER 10.823 11.542 11.068 80 40 120 12 12 SER 8.641 9.154 8.815 80 40 120 13 13 ASP 6.856 8.152 7.532 80 80 160 14 14 SER 4.558 5.369 4.844 80 40 120 15 15 LEU 2.713 4.582 3.765 80 80 160 16 16 GLN .809 3.100 2.373 80 100 180 17 17 LEU .379 .984 .746 80 80 160 18 18 HIS .290 .316 .306 80 120 200 19 19 ASN .239 .947 .691 80 80 160 20 20 VAL .196 .539 .383 80 60 140 21 21 PHE .226 .889 .722 80 140 220 22 22 VAL .387 .981 .706 80 60 140 23 23 TYR .619 1.426 1.218 80 160 240 24 24 GLY .746 .000 .746 80 0 80 25 25 SER .931 1.767 1.272 80 40 120 26 26 PHE .507 1.146 .964 80 140 220 27 27 GLN .653 1.816 1.422 80 100 180 28 28 ASP .446 1.011 .781 80 80 160 29 29 PRO .393 .456 .421 80 60 140 30 30 ASP .452 1.139 .866 80 80 160 31 31 VAL .457 1.231 .877 80 60 140 32 32 ILE .393 .431 .413 80 80 160 33 33 ASN .428 .532 .483 80 80 160 34 34 VAL .579 1.113 .850 80 60 140 35 35 MET .648 .680 .664 80 80 160 36 36 LEU .662 .632 .647 80 80 160 37 37 ASP .520 1.116 .871 80 80 160 38 38 ARG .444 2.631 2.116 80 140 220 39 39 THR .452 .854 .655 80 60 140 40 40 PRO .330 .415 .369 80 60 140 41 41 GLU .300 1.050 .807 80 100 180 42 42 ILE .225 .304 .268 80 80 160 43 43 VAL .203 .223 .212 80 60 140 44 44 SER .220 .279 .241 80 40 120 45 45 ALA .192 .167 .187 80 20 100 46 46 THR .175 .226 .199 80 60 140 47 47 LEU .164 .209 .188 80 80 160 48 48 PRO .211 .221 .215 80 60 140 49 49 GLY .227 .000 .227 80 0 80 50 50 PHE .223 .926 .751 80 140 220 51 51 GLN .284 1.542 1.165 80 100 180 52 52 ARG .337 2.594 2.079 80 140 220 53 53 PHE .499 1.116 .940 80 140 220 54 54 ARG .906 3.213 2.620 80 140 220 55 55 LEU 1.348 3.216 2.466 80 80 160 56 56 LYS 2.004 3.718 3.076 80 100 180 57 57 GLY 1.653 .000 1.653 80 0 80 58 58 ARG 1.246 2.156 1.877 80 140 220 59 59 LEU .828 .553 .704 80 80 160 60 60 TYR .560 1.362 1.158 80 160 240 61 61 PRO .614 .628 .620 80 60 140 62 62 CYS .339 .692 .486 80 40 120 63 63 ILE .288 .299 .293 80 80 160 64 64 VAL .240 .293 .264 80 60 140 65 65 PRO .270 .294 .281 80 60 140 66 66 SER .279 .321 .294 80 40 120 67 67 GLU .319 1.539 1.167 80 100 180 68 68 LYS .425 1.601 1.226 80 100 180 69 69 GLY .267 .000 .267 80 0 80 70 70 GLU .237 1.002 .764 80 100 180 71 71 VAL .238 .240 .239 80 60 140 72 72 HIS .252 .399 .348 80 120 200 73 73 GLY .228 .000 .228 80 0 80 74 74 LYS .201 .790 .604 80 100 180 75 75 VAL .210 .222 .215 80 60 140 76 76 LEU .254 .712 .535 80 80 160 77 77 MET .326 1.163 .854 80 80 160 78 78 GLY .457 .000 .457 80 0 80 79 79 VAL .463 .858 .662 80 60 140 80 80 THR .377 .654 .514 80 60 140 81 81 SER .447 1.080 .722 80 40 120 82 82 ASP .484 1.293 .976 80 80 160 83 83 GLU .408 1.592 1.217 80 100 180 84 84 LEU .414 .902 .702 80 80 160 85 85 GLU .473 1.683 1.294 80 100 180 86 86 ASN .465 1.034 .802 80 80 160 87 87 LEU .485 .617 .555 80 80 160 88 88 ASP .533 1.148 .895 80 80 160 89 89 ALA .449 .452 .450 80 20 100 90 90 VAL .370 .953 .684 80 60 140 91 91 GLU .457 1.377 1.071 80 100 180 92 92 GLY .524 .000 .524 80 0 80 93 93 ASN .514 1.330 1.009 80 80 160 94 94 GLU .495 1.599 1.237 80 100 180 95 95 TYR .426 .968 .828 80 160 240 96 96 GLU .360 1.412 1.079 80 100 180 97 97 ARG .351 1.491 1.208 80 140 220 98 98 VAL .272 .474 .373 80 60 140 99 99 THR .277 .999 .687 80 60 140 100 100 VAL .194 .276 .233 80 60 140 101 101 GLY .243 .000 .243 80 0 80 102 102 ILE .228 .228 .228 80 80 160 103 103 VAL .252 .314 .280 80 60 140 104 104 ARG .396 1.060 .879 80 140 220 105 105 GLU .524 1.557 1.212 80 100 180 106 106 ASP .749 1.695 1.310 80 80 160 107 107 ASN 1.183 1.694 1.461 80 80 160 108 108 SER .749 1.189 .919 80 40 120 109 109 GLU .400 1.965 1.489 80 100 180 110 110 LYS .327 1.284 .981 80 100 180 111 111 MET .228 .676 .505 80 80 160 112 112 ALA .246 .281 .254 80 20 100 113 113 VAL .214 .244 .227 80 60 140 114 114 LYS .244 .831 .640 80 100 180 115 115 THR .210 .320 .263 80 60 140 116 116 TYR .273 1.055 .876 80 160 240 117 117 MET .287 .608 .475 80 80 160 118 118 TRP .263 .344 .323 80 200 280 119 119 ILE .376 .581 .489 80 80 160 120 120 ASN 1.013 1.521 1.293 80 80 160 121 121 LYS .947 1.081 1.023 80 100 180 122 122 ALA 1.157 1.322 1.192 80 20 100 123 123 ASP 1.040 1.714 1.417 80 80 160 124 124 PRO 1.583 2.044 1.795 80 60 140 125 125 ASP 1.396 2.717 2.160 80 80 160 126 126 MET 1.305 1.021 1.172 80 80 160 127 127 PHE 1.638 3.146 2.697 80 140 220 128 128 GLY 1.803 .000 1.803 80 0 80 129 129 GLU 2.213 4.040 3.353 80 100 180 130 130 TRP 2.429 3.569 3.284 80 200 280 131 131 ASN 3.240 4.112 3.702 80 80 160 132 132 PHE 3.872 5.568 5.018 80 140 220 133 133 GLU 4.728 6.144 5.559 80 100 180 134 134 GLU 5.493 6.459 6.048 80 100 180 135 135 TRP 5.958 7.494 7.089 80 200 280 136 136 LYS 6.594 6.577 6.585 80 100 180 137 137 ARG 8.024 9.573 9.041 80 140 220 138 138 LEU 8.740 8.827 8.784 80 80 160 139 139 HIS 8.825 8.662 8.727 80 120 200 140 140 LYS 10.045 10.675 10.400 80 100 180 141 141 LYS 11.952 13.537 12.856 80 100 180 142 142 LYS 12.468 12.434 12.449 80 100 180 143 143 PHE 13.038 11.856 12.299 80 140 220 144 144 ILE 14.366 13.562 13.970 80 80 160 145 145 GLU 16.034 16.078 16.059 80 100 180 146 146 THR 16.768 16.233 16.541 80 60 140 147 147 PHE 17.097 15.861 16.322 80 140 220 148 148 LYS 18.702 18.697 18.699 80 100 180 149 149 LYS 20.377 20.888 20.662 80 100 180 150 150 ILE 20.437 18.896 19.682 80 80 160 151 151 MET 21.288 19.761 20.539 80 80 160 152 152 GLU 23.280 23.455 23.377 80 100 180 153 153 CYS 24.494 24.318 24.436 80 40 120 154 154 LYS 24.956 22.968 23.872 80 100 180 155 155 LYS 25.733 26.406 26.109 80 100 180 156 156 LYS 26.083 27.011 26.602 80 100 180 157 157 PRO 26.759 26.694 26.731 80 60 140 158 158 GLN 27.383 27.136 27.246 80 100 180 159 159 GLY 28.039 .000 28.039 80 0 80 160 160 GLN 28.096 27.999 28.042 80 100 180 161 161 GLY 28.547 .000 28.547 80 0 80 162 162 ASN 29.360 29.908 29.635 80 80 160 163 163 ASP 30.370 29.808 30.090 80 80 160 164 164 ASP 32.277 32.328 32.302 80 80 160 165 165 ILE 34.164 34.393 34.279 80 80 160 166 166 SER 36.502 36.415 36.473 80 40 120 167 167 HIS 38.739 39.178 39.003 80 120 200 168 168 VAL 41.094 41.057 41.078 80 60 140 169 169 LEU 43.369 43.513 43.441 80 80 160 170 170 ARG 46.215 46.464 46.374 80 140 220 171 171 GLU 48.720 48.935 48.840 80 100 180 172 172 ASP 51.609 51.139 51.374 80 80 160 173 173 GLN 53.947 55.831 55.132 60 100 160 ENDMDL Overall RMS deviation: 14.7108 15.2896 15.0089 13820 14400 28220