USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 188 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 PHE N :NH3+ 146:sc= 1.53 (180deg=0.179) USER MOD Single : A 7 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.223) USER MOD Single : A 11 HIS : no HD1:sc= -0.548 K(o=-0.55,f=-1.1) USER MOD Single : A 17 HIS :FLIP no HE2:sc= -0.387 F(o=-2.1,f=-0.39) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.315 K(o=-0.31,f=-2.8!) USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 23 HIS : no HD1:sc= -5.57! C(o=-5.6!,f=-5.5!) USER MOD Single : A 24 HIS : no HD1:sc= 0.00642 K(o=0.0064,f=-0.71) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 61.869 1.310 3.399 1.00 0.00 N ATOM 2 CA PHE A 1 61.049 2.409 3.899 1.00 0.00 C ATOM 3 C PHE A 1 60.277 3.063 2.757 1.00 0.00 C ATOM 4 O PHE A 1 60.542 2.800 1.585 1.00 0.00 O ATOM 5 CB PHE A 1 61.934 3.450 4.584 1.00 0.00 C ATOM 6 CG PHE A 1 62.860 2.762 5.558 1.00 0.00 C ATOM 7 CD1 PHE A 1 64.135 2.328 5.132 1.00 0.00 C ATOM 8 CD2 PHE A 1 62.451 2.551 6.893 1.00 0.00 C ATOM 9 CE1 PHE A 1 65.001 1.683 6.042 1.00 0.00 C ATOM 10 CE2 PHE A 1 63.317 1.906 7.802 1.00 0.00 C ATOM 11 CZ PHE A 1 64.592 1.471 7.377 1.00 0.00 C ATOM 0 H1 PHE A 1 62.748 1.253 3.952 1.00 0.00 H new ATOM 0 H2 PHE A 1 61.345 0.416 3.490 1.00 0.00 H new ATOM 0 H3 PHE A 1 62.099 1.476 2.399 1.00 0.00 H new ATOM 0 HA PHE A 1 60.337 2.009 4.620 1.00 0.00 H new ATOM 0 HB2 PHE A 1 62.513 3.997 3.840 1.00 0.00 H new ATOM 0 HB3 PHE A 1 61.316 4.180 5.107 1.00 0.00 H new ATOM 0 HD1 PHE A 1 64.447 2.489 4.111 1.00 0.00 H new ATOM 0 HD2 PHE A 1 61.476 2.883 7.218 1.00 0.00 H new ATOM 0 HE1 PHE A 1 65.976 1.352 5.717 1.00 0.00 H new ATOM 0 HE2 PHE A 1 63.005 1.745 8.823 1.00 0.00 H new ATOM 0 HZ PHE A 1 65.254 0.977 8.073 1.00 0.00 H new ATOM 23 N LEU A 2 59.317 3.913 3.109 1.00 0.00 N ATOM 24 CA LEU A 2 58.512 4.597 2.103 1.00 0.00 C ATOM 25 C LEU A 2 57.849 3.584 1.173 1.00 0.00 C ATOM 26 O LEU A 2 58.178 3.508 -0.011 1.00 0.00 O ATOM 27 CB LEU A 2 59.390 5.555 1.287 1.00 0.00 C ATOM 28 CG LEU A 2 60.322 6.337 2.220 1.00 0.00 C ATOM 29 CD1 LEU A 2 61.155 7.320 1.391 1.00 0.00 C ATOM 30 CD2 LEU A 2 59.494 7.112 3.259 1.00 0.00 C ATOM 0 H LEU A 2 59.079 4.143 4.074 1.00 0.00 H new ATOM 0 HA LEU A 2 57.736 5.169 2.611 1.00 0.00 H new ATOM 0 HB2 LEU A 2 59.977 4.993 0.560 1.00 0.00 H new ATOM 0 HB3 LEU A 2 58.762 6.246 0.724 1.00 0.00 H new ATOM 0 HG LEU A 2 60.982 5.641 2.739 1.00 0.00 H new ATOM 0 HD11 LEU A 2 61.820 7.879 2.049 1.00 0.00 H new ATOM 0 HD12 LEU A 2 61.747 6.769 0.660 1.00 0.00 H new ATOM 0 HD13 LEU A 2 60.491 8.012 0.873 1.00 0.00 H new ATOM 0 HD21 LEU A 2 60.163 7.665 3.918 1.00 0.00 H new ATOM 0 HD22 LEU A 2 58.830 7.809 2.748 1.00 0.00 H new ATOM 0 HD23 LEU A 2 58.902 6.412 3.848 1.00 0.00 H new ATOM 42 N GLY A 3 56.917 2.809 1.717 1.00 0.00 N ATOM 43 CA GLY A 3 56.219 1.809 0.931 1.00 0.00 C ATOM 44 C GLY A 3 55.297 2.438 -0.095 1.00 0.00 C ATOM 45 O GLY A 3 54.998 1.836 -1.127 1.00 0.00 O ATOM 0 H GLY A 3 56.631 2.857 2.695 1.00 0.00 H new ATOM 0 HA2 GLY A 3 56.945 1.173 0.425 1.00 0.00 H new ATOM 0 HA3 GLY A 3 55.640 1.166 1.594 1.00 0.00 H new ATOM 49 N ALA A 4 54.844 3.655 0.190 1.00 0.00 N ATOM 50 CA ALA A 4 53.950 4.362 -0.721 1.00 0.00 C ATOM 51 C ALA A 4 54.723 4.898 -1.921 1.00 0.00 C ATOM 52 O ALA A 4 55.953 4.864 -1.945 1.00 0.00 O ATOM 53 CB ALA A 4 53.274 5.511 0.011 1.00 0.00 C ATOM 0 H ALA A 4 55.079 4.170 1.039 1.00 0.00 H new ATOM 0 HA ALA A 4 53.193 3.664 -1.078 1.00 0.00 H new ATOM 0 HB1 ALA A 4 52.607 6.036 -0.673 1.00 0.00 H new ATOM 0 HB2 ALA A 4 52.698 5.120 0.850 1.00 0.00 H new ATOM 0 HB3 ALA A 4 54.031 6.202 0.382 1.00 0.00 H new ATOM 59 N LEU A 5 53.992 5.395 -2.915 1.00 0.00 N ATOM 60 CA LEU A 5 54.616 5.939 -4.119 1.00 0.00 C ATOM 61 C LEU A 5 55.165 7.339 -3.840 1.00 0.00 C ATOM 62 O LEU A 5 55.357 8.134 -4.761 1.00 0.00 O ATOM 63 CB LEU A 5 53.585 5.998 -5.259 1.00 0.00 C ATOM 64 CG LEU A 5 53.370 4.598 -5.856 1.00 0.00 C ATOM 65 CD1 LEU A 5 53.024 3.595 -4.745 1.00 0.00 C ATOM 66 CD2 LEU A 5 52.224 4.656 -6.872 1.00 0.00 C ATOM 0 H LEU A 5 52.973 5.433 -2.912 1.00 0.00 H new ATOM 0 HA LEU A 5 55.440 5.290 -4.415 1.00 0.00 H new ATOM 0 HB2 LEU A 5 52.640 6.390 -4.884 1.00 0.00 H new ATOM 0 HB3 LEU A 5 53.929 6.683 -6.034 1.00 0.00 H new ATOM 0 HG LEU A 5 54.286 4.273 -6.349 1.00 0.00 H new ATOM 0 HD11 LEU A 5 52.874 2.607 -5.180 1.00 0.00 H new ATOM 0 HD12 LEU A 5 53.841 3.554 -4.025 1.00 0.00 H new ATOM 0 HD13 LEU A 5 52.111 3.911 -4.240 1.00 0.00 H new ATOM 0 HD21 LEU A 5 52.066 3.666 -7.299 1.00 0.00 H new ATOM 0 HD22 LEU A 5 51.312 4.986 -6.374 1.00 0.00 H new ATOM 0 HD23 LEU A 5 52.477 5.358 -7.666 1.00 0.00 H new ATOM 78 N ILE A 6 55.413 7.632 -2.567 1.00 0.00 N ATOM 79 CA ILE A 6 55.938 8.938 -2.178 1.00 0.00 C ATOM 80 C ILE A 6 55.119 10.048 -2.786 1.00 0.00 C ATOM 81 O ILE A 6 53.890 10.007 -2.714 1.00 0.00 O ATOM 82 CB ILE A 6 57.434 9.095 -2.564 1.00 0.00 C ATOM 83 CG1 ILE A 6 58.129 7.730 -2.441 1.00 0.00 C ATOM 84 CG2 ILE A 6 58.123 10.111 -1.634 1.00 0.00 C ATOM 85 CD1 ILE A 6 59.629 7.878 -2.713 1.00 0.00 C ATOM 0 H ILE A 6 55.260 6.988 -1.791 1.00 0.00 H new ATOM 0 HA ILE A 6 55.866 9.005 -1.092 1.00 0.00 H new ATOM 0 HB ILE A 6 57.504 9.458 -3.590 1.00 0.00 H new ATOM 0 HG12 ILE A 6 57.971 7.321 -1.443 1.00 0.00 H new ATOM 0 HG13 ILE A 6 57.691 7.025 -3.147 1.00 0.00 H new ATOM 0 HG21 ILE A 6 59.171 10.211 -1.917 1.00 0.00 H new ATOM 0 HG22 ILE A 6 57.630 11.079 -1.723 1.00 0.00 H new ATOM 0 HG23 ILE A 6 58.057 9.764 -0.603 1.00 0.00 H new ATOM 0 HD11 ILE A 6 60.113 6.905 -2.623 1.00 0.00 H new ATOM 0 HD12 ILE A 6 59.780 8.267 -3.720 1.00 0.00 H new ATOM 0 HD13 ILE A 6 60.064 8.567 -1.989 1.00 0.00 H new ATOM 97 N LYS A 7 55.782 11.133 -3.228 1.00 0.00 N ATOM 98 CA LYS A 7 55.020 12.319 -3.629 1.00 0.00 C ATOM 99 C LYS A 7 54.161 12.585 -2.401 1.00 0.00 C ATOM 100 O LYS A 7 53.031 13.072 -2.429 1.00 0.00 O ATOM 101 CB LYS A 7 54.167 12.061 -4.877 1.00 0.00 C ATOM 102 CG LYS A 7 55.005 11.335 -5.935 1.00 0.00 C ATOM 103 CD LYS A 7 56.195 12.211 -6.347 1.00 0.00 C ATOM 104 CE LYS A 7 56.828 11.653 -7.624 1.00 0.00 C ATOM 105 NZ LYS A 7 57.310 10.265 -7.374 1.00 0.00 N ATOM 0 H LYS A 7 56.796 11.210 -3.313 1.00 0.00 H new ATOM 0 HA LYS A 7 55.651 13.162 -3.909 1.00 0.00 H new ATOM 0 HB2 LYS A 7 53.295 11.461 -4.616 1.00 0.00 H new ATOM 0 HB3 LYS A 7 53.797 13.005 -5.277 1.00 0.00 H new ATOM 0 HG2 LYS A 7 55.362 10.384 -5.540 1.00 0.00 H new ATOM 0 HG3 LYS A 7 54.390 11.108 -6.806 1.00 0.00 H new ATOM 0 HD2 LYS A 7 55.864 13.237 -6.512 1.00 0.00 H new ATOM 0 HD3 LYS A 7 56.933 12.239 -5.546 1.00 0.00 H new ATOM 0 HE2 LYS A 7 56.100 11.656 -8.435 1.00 0.00 H new ATOM 0 HE3 LYS A 7 57.658 12.286 -7.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 57.968 9.985 -8.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 57.799 10.227 -6.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 56.500 9.613 -7.362 1.00 0.00 H new ATOM 119 N GLY A 8 54.782 12.081 -1.342 1.00 0.00 N ATOM 120 CA GLY A 8 54.279 12.002 -0.013 1.00 0.00 C ATOM 121 C GLY A 8 52.784 11.778 0.028 1.00 0.00 C ATOM 122 O GLY A 8 51.996 12.715 -0.062 1.00 0.00 O ATOM 0 H GLY A 8 55.722 11.692 -1.416 1.00 0.00 H new ATOM 0 HA2 GLY A 8 54.779 11.189 0.514 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.520 12.923 0.519 1.00 0.00 H new ATOM 126 N ALA A 9 52.410 10.511 0.154 1.00 0.00 N ATOM 127 CA ALA A 9 51.016 10.111 0.205 1.00 0.00 C ATOM 128 C ALA A 9 50.243 10.759 -0.929 1.00 0.00 C ATOM 129 O ALA A 9 49.165 11.308 -0.711 1.00 0.00 O ATOM 130 CB ALA A 9 50.409 10.502 1.543 1.00 0.00 C ATOM 0 H ALA A 9 53.067 9.734 0.223 1.00 0.00 H new ATOM 0 HA ALA A 9 50.957 9.028 0.095 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.363 10.197 1.571 1.00 0.00 H new ATOM 0 HB2 ALA A 9 50.953 10.007 2.348 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.476 11.582 1.671 1.00 0.00 H new ATOM 136 N ILE A 10 50.819 10.698 -2.136 1.00 0.00 N ATOM 137 CA ILE A 10 50.208 11.290 -3.332 1.00 0.00 C ATOM 138 C ILE A 10 49.501 12.602 -2.984 1.00 0.00 C ATOM 139 O ILE A 10 50.129 13.658 -2.937 1.00 0.00 O ATOM 140 CB ILE A 10 49.199 10.308 -4.017 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.544 9.409 -2.951 1.00 0.00 C ATOM 142 CG2 ILE A 10 49.928 9.418 -5.041 1.00 0.00 C ATOM 143 CD1 ILE A 10 47.520 8.460 -3.603 1.00 0.00 C ATOM 0 H ILE A 10 51.714 10.241 -2.310 1.00 0.00 H new ATOM 0 HA ILE A 10 51.014 11.492 -4.038 1.00 0.00 H new ATOM 0 HB ILE A 10 48.437 10.896 -4.528 1.00 0.00 H new ATOM 0 HG12 ILE A 10 49.309 8.829 -2.435 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.051 10.026 -2.200 1.00 0.00 H new ATOM 0 HG21 ILE A 10 49.213 8.741 -5.509 1.00 0.00 H new ATOM 0 HG22 ILE A 10 50.388 10.044 -5.805 1.00 0.00 H new ATOM 0 HG23 ILE A 10 50.700 8.838 -4.535 1.00 0.00 H new ATOM 0 HD11 ILE A 10 47.066 7.832 -2.836 1.00 0.00 H new ATOM 0 HD12 ILE A 10 46.745 9.045 -4.098 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.023 7.830 -4.337 1.00 0.00 H new ATOM 155 N HIS A 11 48.198 12.528 -2.741 1.00 0.00 N ATOM 156 CA HIS A 11 47.433 13.716 -2.401 1.00 0.00 C ATOM 157 C HIS A 11 48.128 14.516 -1.301 1.00 0.00 C ATOM 158 O HIS A 11 47.778 15.671 -1.055 1.00 0.00 O ATOM 159 CB HIS A 11 46.026 13.325 -1.947 1.00 0.00 C ATOM 160 CG HIS A 11 45.474 12.276 -2.872 1.00 0.00 C ATOM 161 ND1 HIS A 11 45.700 12.306 -4.239 1.00 0.00 N ATOM 162 CD2 HIS A 11 44.705 11.162 -2.642 1.00 0.00 C ATOM 163 CE1 HIS A 11 45.079 11.239 -4.775 1.00 0.00 C ATOM 164 NE2 HIS A 11 44.457 10.510 -3.846 1.00 0.00 N ATOM 0 H HIS A 11 47.655 11.665 -2.773 1.00 0.00 H new ATOM 0 HA HIS A 11 47.363 14.341 -3.291 1.00 0.00 H new ATOM 0 HB2 HIS A 11 46.054 12.946 -0.925 1.00 0.00 H new ATOM 0 HB3 HIS A 11 45.377 14.201 -1.944 1.00 0.00 H new ATOM 0 HD2 HIS A 11 44.347 10.841 -1.675 1.00 0.00 H new ATOM 0 HE1 HIS A 11 45.083 11.002 -5.829 1.00 0.00 H new ATOM 0 HE2 HIS A 11 43.916 9.657 -3.988 1.00 0.00 H new ATOM 172 N GLY A 12 49.129 13.911 -0.651 1.00 0.00 N ATOM 173 CA GLY A 12 49.859 14.606 0.396 1.00 0.00 C ATOM 174 C GLY A 12 50.953 15.459 -0.205 1.00 0.00 C ATOM 175 O GLY A 12 51.862 15.916 0.487 1.00 0.00 O ATOM 0 H GLY A 12 49.443 12.958 -0.833 1.00 0.00 H new ATOM 0 HA2 GLY A 12 49.176 15.231 0.972 1.00 0.00 H new ATOM 0 HA3 GLY A 12 50.291 13.884 1.089 1.00 0.00 H new ATOM 179 N GLY A 13 50.850 15.666 -1.514 1.00 0.00 N ATOM 180 CA GLY A 13 51.819 16.457 -2.239 1.00 0.00 C ATOM 181 C GLY A 13 51.321 16.814 -3.628 1.00 0.00 C ATOM 182 O GLY A 13 51.951 17.596 -4.339 1.00 0.00 O ATOM 0 H GLY A 13 50.097 15.291 -2.091 1.00 0.00 H new ATOM 0 HA2 GLY A 13 52.034 17.370 -1.683 1.00 0.00 H new ATOM 0 HA3 GLY A 13 52.755 15.904 -2.318 1.00 0.00 H new ATOM 186 N ARG A 14 50.185 16.222 -4.021 1.00 0.00 N ATOM 187 CA ARG A 14 49.599 16.465 -5.348 1.00 0.00 C ATOM 188 C ARG A 14 48.322 17.309 -5.244 1.00 0.00 C ATOM 189 O ARG A 14 48.199 18.338 -5.900 1.00 0.00 O ATOM 190 CB ARG A 14 49.287 15.107 -6.015 1.00 0.00 C ATOM 191 CG ARG A 14 49.331 15.225 -7.549 1.00 0.00 C ATOM 192 CD ARG A 14 48.257 16.204 -8.042 1.00 0.00 C ATOM 193 NE ARG A 14 47.954 15.919 -9.472 1.00 0.00 N ATOM 194 CZ ARG A 14 48.907 15.961 -10.362 1.00 0.00 C ATOM 195 NH1 ARG A 14 48.799 15.276 -11.468 1.00 0.00 N ATOM 196 NH2 ARG A 14 49.970 16.688 -10.146 1.00 0.00 N ATOM 0 H ARG A 14 49.654 15.573 -3.441 1.00 0.00 H new ATOM 0 HA ARG A 14 50.315 17.021 -5.954 1.00 0.00 H new ATOM 0 HB2 ARG A 14 50.008 14.360 -5.683 1.00 0.00 H new ATOM 0 HB3 ARG A 14 48.302 14.761 -5.701 1.00 0.00 H new ATOM 0 HG2 ARG A 14 50.316 15.567 -7.866 1.00 0.00 H new ATOM 0 HG3 ARG A 14 49.173 14.245 -8.000 1.00 0.00 H new ATOM 0 HD2 ARG A 14 47.354 16.105 -7.440 1.00 0.00 H new ATOM 0 HD3 ARG A 14 48.605 17.231 -7.929 1.00 0.00 H new ATOM 0 HE ARG A 14 47.001 15.691 -9.756 1.00 0.00 H new ATOM 0 HH11 ARG A 14 47.969 14.707 -11.637 1.00 0.00 H new ATOM 0 HH12 ARG A 14 49.544 15.309 -12.163 1.00 0.00 H new ATOM 0 HH21 ARG A 14 50.055 17.223 -9.282 1.00 0.00 H new ATOM 0 HH22 ARG A 14 50.715 16.721 -10.842 1.00 0.00 H new ATOM 210 N PHE A 15 47.370 16.870 -4.424 1.00 0.00 N ATOM 211 CA PHE A 15 46.117 17.607 -4.268 1.00 0.00 C ATOM 212 C PHE A 15 46.377 18.963 -3.615 1.00 0.00 C ATOM 213 O PHE A 15 46.633 19.037 -2.414 1.00 0.00 O ATOM 214 CB PHE A 15 45.139 16.789 -3.413 1.00 0.00 C ATOM 215 CG PHE A 15 43.732 17.336 -3.559 1.00 0.00 C ATOM 216 CD1 PHE A 15 43.067 17.238 -4.801 1.00 0.00 C ATOM 217 CD2 PHE A 15 43.080 17.941 -2.457 1.00 0.00 C ATOM 218 CE1 PHE A 15 41.756 17.740 -4.943 1.00 0.00 C ATOM 219 CE2 PHE A 15 41.770 18.445 -2.602 1.00 0.00 C ATOM 220 CZ PHE A 15 41.107 18.345 -3.845 1.00 0.00 C ATOM 0 H PHE A 15 47.439 16.020 -3.864 1.00 0.00 H new ATOM 0 HA PHE A 15 45.679 17.774 -5.252 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.164 15.743 -3.719 1.00 0.00 H new ATOM 0 HB3 PHE A 15 45.443 16.822 -2.367 1.00 0.00 H new ATOM 0 HD1 PHE A 15 43.563 16.778 -5.643 1.00 0.00 H new ATOM 0 HD2 PHE A 15 43.585 18.017 -1.506 1.00 0.00 H new ATOM 0 HE1 PHE A 15 41.248 17.661 -5.893 1.00 0.00 H new ATOM 0 HE2 PHE A 15 41.274 18.908 -1.762 1.00 0.00 H new ATOM 0 HZ PHE A 15 40.104 18.731 -3.955 1.00 0.00 H new ATOM 230 N ILE A 16 46.325 20.031 -4.427 1.00 0.00 N ATOM 231 CA ILE A 16 46.572 21.401 -3.947 1.00 0.00 C ATOM 232 C ILE A 16 47.631 21.411 -2.846 1.00 0.00 C ATOM 233 O ILE A 16 47.396 21.881 -1.733 1.00 0.00 O ATOM 234 CB ILE A 16 45.286 22.077 -3.419 1.00 0.00 C ATOM 235 CG1 ILE A 16 44.579 21.152 -2.414 1.00 0.00 C ATOM 236 CG2 ILE A 16 44.341 22.374 -4.592 1.00 0.00 C ATOM 237 CD1 ILE A 16 43.405 21.884 -1.744 1.00 0.00 C ATOM 0 H ILE A 16 46.113 19.972 -5.423 1.00 0.00 H new ATOM 0 HA ILE A 16 46.930 21.969 -4.806 1.00 0.00 H new ATOM 0 HB ILE A 16 45.554 23.009 -2.921 1.00 0.00 H new ATOM 0 HG12 ILE A 16 44.216 20.260 -2.925 1.00 0.00 H new ATOM 0 HG13 ILE A 16 45.288 20.819 -1.656 1.00 0.00 H new ATOM 0 HG21 ILE A 16 43.435 22.851 -4.218 1.00 0.00 H new ATOM 0 HG22 ILE A 16 44.836 23.040 -5.298 1.00 0.00 H new ATOM 0 HG23 ILE A 16 44.080 21.442 -5.094 1.00 0.00 H new ATOM 0 HD11 ILE A 16 42.916 21.215 -1.036 1.00 0.00 H new ATOM 0 HD12 ILE A 16 43.777 22.762 -1.216 1.00 0.00 H new ATOM 0 HD13 ILE A 16 42.688 22.195 -2.504 1.00 0.00 H new ATOM 249 N HIS A 17 48.803 20.881 -3.180 1.00 0.00 N ATOM 250 CA HIS A 17 49.915 20.809 -2.241 1.00 0.00 C ATOM 251 C HIS A 17 51.226 20.949 -2.998 1.00 0.00 C ATOM 252 O HIS A 17 52.193 21.512 -2.485 1.00 0.00 O ATOM 253 CB HIS A 17 49.879 19.474 -1.494 1.00 0.00 C ATOM 254 CG HIS A 17 50.884 19.490 -0.373 1.00 0.00 C ATOM 255 ND1 HIS A 17 52.249 19.644 -0.362 1.00 0.00 N flip ATOM 256 CD2 HIS A 17 50.509 19.331 0.952 1.00 0.00 C flip ATOM 257 CE1 HIS A 17 52.712 19.584 0.950 1.00 0.00 C flip ATOM 258 NE2 HIS A 17 51.625 19.394 1.699 1.00 0.00 N flip ATOM 0 H HIS A 17 49.007 20.493 -4.101 1.00 0.00 H new ATOM 0 HA HIS A 17 49.831 21.619 -1.516 1.00 0.00 H new ATOM 0 HB2 HIS A 17 48.880 19.296 -1.096 1.00 0.00 H new ATOM 0 HB3 HIS A 17 50.099 18.657 -2.181 1.00 0.00 H new ATOM 0 HD1 HIS A 17 52.833 19.781 -1.187 1.00 0.00 H new ATOM 0 HD2 HIS A 17 49.504 19.183 1.318 1.00 0.00 H new ATOM 0 HE1 HIS A 17 53.734 19.672 1.289 1.00 0.00 H new ATOM 266 N GLY A 18 51.246 20.461 -4.242 1.00 0.00 N ATOM 267 CA GLY A 18 52.438 20.571 -5.069 1.00 0.00 C ATOM 268 C GLY A 18 53.016 21.958 -4.973 1.00 0.00 C ATOM 269 O GLY A 18 54.227 22.149 -5.048 1.00 0.00 O ATOM 0 H GLY A 18 50.458 19.993 -4.689 1.00 0.00 H new ATOM 0 HA2 GLY A 18 53.179 19.838 -4.750 1.00 0.00 H new ATOM 0 HA3 GLY A 18 52.191 20.344 -6.106 1.00 0.00 H new ATOM 273 N MET A 19 52.101 22.911 -4.802 1.00 0.00 N ATOM 274 CA MET A 19 52.417 24.335 -4.679 1.00 0.00 C ATOM 275 C MET A 19 51.256 25.132 -5.165 1.00 0.00 C ATOM 276 O MET A 19 51.401 26.303 -5.516 1.00 0.00 O ATOM 277 CB MET A 19 53.717 24.722 -5.459 1.00 0.00 C ATOM 278 CG MET A 19 54.969 24.635 -4.539 1.00 0.00 C ATOM 279 SD MET A 19 56.394 24.046 -5.491 1.00 0.00 S ATOM 280 CE MET A 19 57.347 23.398 -4.096 1.00 0.00 C ATOM 0 H MET A 19 51.102 22.713 -4.744 1.00 0.00 H new ATOM 0 HA MET A 19 52.607 24.555 -3.629 1.00 0.00 H new ATOM 0 HB2 MET A 19 53.843 24.058 -6.314 1.00 0.00 H new ATOM 0 HB3 MET A 19 53.621 25.734 -5.853 1.00 0.00 H new ATOM 0 HG2 MET A 19 55.186 25.614 -4.112 1.00 0.00 H new ATOM 0 HG3 MET A 19 54.773 23.960 -3.706 1.00 0.00 H new ATOM 0 HE1 MET A 19 58.285 22.978 -4.460 1.00 0.00 H new ATOM 0 HE2 MET A 19 57.559 24.205 -3.394 1.00 0.00 H new ATOM 0 HE3 MET A 19 56.772 22.621 -3.592 1.00 0.00 H new ATOM 290 N ILE A 20 50.110 24.470 -5.295 1.00 0.00 N ATOM 291 CA ILE A 20 48.968 25.129 -5.881 1.00 0.00 C ATOM 292 C ILE A 20 49.396 25.457 -7.311 1.00 0.00 C ATOM 293 O ILE A 20 48.600 25.888 -8.146 1.00 0.00 O ATOM 294 CB ILE A 20 48.567 26.424 -5.124 1.00 0.00 C ATOM 295 CG1 ILE A 20 48.618 26.178 -3.597 1.00 0.00 C ATOM 296 CG2 ILE A 20 47.158 26.879 -5.557 1.00 0.00 C ATOM 297 CD1 ILE A 20 47.874 24.889 -3.211 1.00 0.00 C ATOM 0 H ILE A 20 49.957 23.503 -5.008 1.00 0.00 H new ATOM 0 HA ILE A 20 48.087 24.488 -5.836 1.00 0.00 H new ATOM 0 HB ILE A 20 49.273 27.216 -5.372 1.00 0.00 H new ATOM 0 HG12 ILE A 20 49.656 26.112 -3.272 1.00 0.00 H new ATOM 0 HG13 ILE A 20 48.174 27.026 -3.075 1.00 0.00 H new ATOM 0 HG21 ILE A 20 46.888 27.788 -5.019 1.00 0.00 H new ATOM 0 HG22 ILE A 20 47.153 27.076 -6.629 1.00 0.00 H new ATOM 0 HG23 ILE A 20 46.436 26.095 -5.329 1.00 0.00 H new ATOM 0 HD11 ILE A 20 47.929 24.746 -2.132 1.00 0.00 H new ATOM 0 HD12 ILE A 20 46.830 24.967 -3.514 1.00 0.00 H new ATOM 0 HD13 ILE A 20 48.335 24.039 -3.714 1.00 0.00 H new ATOM 309 N GLN A 21 50.708 25.223 -7.558 1.00 0.00 N ATOM 310 CA GLN A 21 51.321 25.466 -8.864 1.00 0.00 C ATOM 311 C GLN A 21 51.713 24.142 -9.517 1.00 0.00 C ATOM 312 O GLN A 21 51.588 23.982 -10.732 1.00 0.00 O ATOM 313 CB GLN A 21 52.567 26.343 -8.695 1.00 0.00 C ATOM 314 CG GLN A 21 53.040 26.849 -10.062 1.00 0.00 C ATOM 315 CD GLN A 21 52.068 27.911 -10.582 1.00 0.00 C ATOM 316 OE1 GLN A 21 51.136 28.285 -9.898 1.00 0.00 O ATOM 317 NE2 GLN A 21 52.249 28.416 -11.772 1.00 0.00 N ATOM 0 H GLN A 21 51.356 24.864 -6.857 1.00 0.00 H new ATOM 0 HA GLN A 21 50.600 25.977 -9.502 1.00 0.00 H new ATOM 0 HB2 GLN A 21 52.342 27.187 -8.043 1.00 0.00 H new ATOM 0 HB3 GLN A 21 53.361 25.772 -8.214 1.00 0.00 H new ATOM 0 HG2 GLN A 21 54.042 27.269 -9.978 1.00 0.00 H new ATOM 0 HG3 GLN A 21 53.100 26.020 -10.767 1.00 0.00 H new ATOM 0 HE21 GLN A 21 53.032 28.102 -12.346 1.00 0.00 H new ATOM 0 HE22 GLN A 21 51.608 29.125 -12.128 1.00 0.00 H new ATOM 326 N ASN A 22 52.177 23.182 -8.705 1.00 0.00 N ATOM 327 CA ASN A 22 52.570 21.869 -9.218 1.00 0.00 C ATOM 328 C ASN A 22 51.451 20.876 -8.951 1.00 0.00 C ATOM 329 O ASN A 22 51.430 19.778 -9.509 1.00 0.00 O ATOM 330 CB ASN A 22 53.856 21.401 -8.532 1.00 0.00 C ATOM 331 CG ASN A 22 55.040 22.230 -9.038 1.00 0.00 C ATOM 332 OD1 ASN A 22 55.276 23.325 -8.568 1.00 0.00 O ATOM 333 ND2 ASN A 22 55.799 21.749 -9.984 1.00 0.00 N ATOM 0 H ASN A 22 52.288 23.292 -7.697 1.00 0.00 H new ATOM 0 HA ASN A 22 52.751 21.937 -10.291 1.00 0.00 H new ATOM 0 HB2 ASN A 22 53.762 21.505 -7.451 1.00 0.00 H new ATOM 0 HB3 ASN A 22 54.025 20.344 -8.737 1.00 0.00 H new ATOM 0 HD21 ASN A 22 56.590 22.292 -10.329 1.00 0.00 H new ATOM 0 HD22 ASN A 22 55.601 20.830 -10.379 1.00 0.00 H new ATOM 340 N HIS A 23 50.524 21.279 -8.088 1.00 0.00 N ATOM 341 CA HIS A 23 49.392 20.429 -7.740 1.00 0.00 C ATOM 342 C HIS A 23 48.673 19.931 -8.995 1.00 0.00 C ATOM 343 O HIS A 23 49.154 20.107 -10.114 1.00 0.00 O ATOM 344 CB HIS A 23 48.408 21.212 -6.863 1.00 0.00 C ATOM 345 CG HIS A 23 47.771 22.317 -7.666 1.00 0.00 C ATOM 346 ND1 HIS A 23 46.443 22.678 -7.497 1.00 0.00 N ATOM 347 CD2 HIS A 23 48.262 23.139 -8.650 1.00 0.00 C ATOM 348 CE1 HIS A 23 46.182 23.677 -8.361 1.00 0.00 C ATOM 349 NE2 HIS A 23 47.255 23.997 -9.087 1.00 0.00 N ATOM 0 H HIS A 23 50.534 22.185 -7.619 1.00 0.00 H new ATOM 0 HA HIS A 23 49.769 19.565 -7.192 1.00 0.00 H new ATOM 0 HB2 HIS A 23 47.640 20.542 -6.477 1.00 0.00 H new ATOM 0 HB3 HIS A 23 48.929 21.630 -6.002 1.00 0.00 H new ATOM 0 HD2 HIS A 23 49.274 23.123 -9.027 1.00 0.00 H new ATOM 0 HE1 HIS A 23 45.221 24.161 -8.455 1.00 0.00 H new ATOM 0 HE2 HIS A 23 47.323 24.716 -9.808 1.00 0.00 H new ATOM 357 N HIS A 24 47.510 19.319 -8.795 1.00 0.00 N ATOM 358 CA HIS A 24 46.724 18.804 -9.911 1.00 0.00 C ATOM 359 C HIS A 24 46.347 19.932 -10.866 1.00 0.00 C ATOM 360 O HIS A 24 47.212 20.533 -11.503 1.00 0.00 O ATOM 361 CB HIS A 24 45.453 18.133 -9.386 1.00 0.00 C ATOM 362 CG HIS A 24 44.692 17.528 -10.532 1.00 0.00 C ATOM 363 ND1 HIS A 24 45.220 16.515 -11.318 1.00 0.00 N ATOM 364 CD2 HIS A 24 43.440 17.783 -11.040 1.00 0.00 C ATOM 365 CE1 HIS A 24 44.299 16.201 -12.247 1.00 0.00 C ATOM 366 NE2 HIS A 24 43.196 16.943 -12.122 1.00 0.00 N ATOM 0 H HIS A 24 47.093 19.168 -7.877 1.00 0.00 H new ATOM 0 HA HIS A 24 47.327 18.073 -10.450 1.00 0.00 H new ATOM 0 HB2 HIS A 24 45.710 17.362 -8.660 1.00 0.00 H new ATOM 0 HB3 HIS A 24 44.831 18.864 -8.869 1.00 0.00 H new ATOM 0 HD2 HIS A 24 42.751 18.522 -10.658 1.00 0.00 H new ATOM 0 HE1 HIS A 24 44.435 15.441 -13.002 1.00 0.00 H new ATOM 0 HE2 HIS A 24 42.354 16.903 -12.697 1.00 0.00 H new TER 374 HIS A 24