USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=2 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+ 143:sc= 1.05 (180deg=0.39) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -1.76! C(o=-1.8!,f=-3.2!) USER MOD Single : A 17 HIS : no HD1:sc= -0.398 K(o=-0.4,f=-1.1) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 23 HIS : no HE2:sc= -5.56! C(o=-5.6!,f=-8.3!) USER MOD Single : A 24 HIS : no HD1:sc= -0.369 K(o=-0.37,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 61.619 6.637 -8.848 1.00 0.00 N ATOM 2 CA PHE A 1 61.434 5.334 -9.479 1.00 0.00 C ATOM 3 C PHE A 1 60.068 4.754 -9.122 1.00 0.00 C ATOM 4 O PHE A 1 59.338 4.279 -9.992 1.00 0.00 O ATOM 5 CB PHE A 1 62.531 4.370 -9.022 1.00 0.00 C ATOM 6 CG PHE A 1 63.885 4.928 -9.393 1.00 0.00 C ATOM 7 CD1 PHE A 1 64.508 5.879 -8.556 1.00 0.00 C ATOM 8 CD2 PHE A 1 64.530 4.499 -10.574 1.00 0.00 C ATOM 9 CE1 PHE A 1 65.774 6.400 -8.897 1.00 0.00 C ATOM 10 CE2 PHE A 1 65.797 5.021 -10.916 1.00 0.00 C ATOM 11 CZ PHE A 1 66.420 5.971 -10.078 1.00 0.00 C ATOM 0 H1 PHE A 1 62.609 6.740 -8.547 1.00 0.00 H new ATOM 0 H2 PHE A 1 61.384 7.388 -9.528 1.00 0.00 H new ATOM 0 H3 PHE A 1 60.996 6.713 -8.019 1.00 0.00 H new ATOM 0 HA PHE A 1 61.491 5.465 -10.560 1.00 0.00 H new ATOM 0 HB2 PHE A 1 62.471 4.220 -7.944 1.00 0.00 H new ATOM 0 HB3 PHE A 1 62.389 3.395 -9.487 1.00 0.00 H new ATOM 0 HD1 PHE A 1 64.015 6.208 -7.653 1.00 0.00 H new ATOM 0 HD2 PHE A 1 64.054 3.772 -11.215 1.00 0.00 H new ATOM 0 HE1 PHE A 1 66.249 7.127 -8.255 1.00 0.00 H new ATOM 0 HE2 PHE A 1 66.290 4.693 -11.819 1.00 0.00 H new ATOM 0 HZ PHE A 1 67.389 6.369 -10.339 1.00 0.00 H new ATOM 23 N LEU A 2 59.733 4.793 -7.837 1.00 0.00 N ATOM 24 CA LEU A 2 58.455 4.264 -7.374 1.00 0.00 C ATOM 25 C LEU A 2 57.302 5.148 -7.846 1.00 0.00 C ATOM 26 O LEU A 2 57.472 5.991 -8.727 1.00 0.00 O ATOM 27 CB LEU A 2 58.444 4.179 -5.842 1.00 0.00 C ATOM 28 CG LEU A 2 59.775 3.605 -5.339 1.00 0.00 C ATOM 29 CD1 LEU A 2 59.717 3.462 -3.816 1.00 0.00 C ATOM 30 CD2 LEU A 2 60.027 2.230 -5.976 1.00 0.00 C ATOM 0 H LEU A 2 60.324 5.182 -7.102 1.00 0.00 H new ATOM 0 HA LEU A 2 58.326 3.266 -7.793 1.00 0.00 H new ATOM 0 HB2 LEU A 2 58.281 5.169 -5.416 1.00 0.00 H new ATOM 0 HB3 LEU A 2 57.618 3.549 -5.510 1.00 0.00 H new ATOM 0 HG LEU A 2 60.587 4.278 -5.615 1.00 0.00 H new ATOM 0 HD11 LEU A 2 60.660 3.054 -3.453 1.00 0.00 H new ATOM 0 HD12 LEU A 2 59.546 4.440 -3.365 1.00 0.00 H new ATOM 0 HD13 LEU A 2 58.903 2.790 -3.544 1.00 0.00 H new ATOM 0 HD21 LEU A 2 60.974 1.829 -5.614 1.00 0.00 H new ATOM 0 HD22 LEU A 2 59.218 1.550 -5.706 1.00 0.00 H new ATOM 0 HD23 LEU A 2 60.068 2.333 -7.060 1.00 0.00 H new ATOM 42 N GLY A 3 56.131 4.944 -7.253 1.00 0.00 N ATOM 43 CA GLY A 3 54.960 5.719 -7.612 1.00 0.00 C ATOM 44 C GLY A 3 53.802 5.462 -6.667 1.00 0.00 C ATOM 45 O GLY A 3 52.685 5.180 -7.099 1.00 0.00 O ATOM 0 H GLY A 3 55.972 4.249 -6.524 1.00 0.00 H new ATOM 0 HA2 GLY A 3 55.209 6.780 -7.601 1.00 0.00 H new ATOM 0 HA3 GLY A 3 54.659 5.473 -8.630 1.00 0.00 H new ATOM 49 N ALA A 4 54.073 5.560 -5.369 1.00 0.00 N ATOM 50 CA ALA A 4 53.041 5.333 -4.363 1.00 0.00 C ATOM 51 C ALA A 4 53.499 5.845 -3.000 1.00 0.00 C ATOM 52 O ALA A 4 52.771 6.570 -2.322 1.00 0.00 O ATOM 53 CB ALA A 4 52.723 3.848 -4.278 1.00 0.00 C ATOM 0 H ALA A 4 54.991 5.793 -4.991 1.00 0.00 H new ATOM 0 HA ALA A 4 52.144 5.879 -4.655 1.00 0.00 H new ATOM 0 HB1 ALA A 4 51.952 3.684 -3.525 1.00 0.00 H new ATOM 0 HB2 ALA A 4 52.366 3.496 -5.246 1.00 0.00 H new ATOM 0 HB3 ALA A 4 53.623 3.298 -4.002 1.00 0.00 H new ATOM 59 N LEU A 5 54.710 5.462 -2.605 1.00 0.00 N ATOM 60 CA LEU A 5 55.252 5.890 -1.320 1.00 0.00 C ATOM 61 C LEU A 5 55.555 7.386 -1.339 1.00 0.00 C ATOM 62 O LEU A 5 55.035 8.143 -0.521 1.00 0.00 O ATOM 63 CB LEU A 5 56.529 5.102 -0.999 1.00 0.00 C ATOM 64 CG LEU A 5 56.334 3.620 -1.345 1.00 0.00 C ATOM 65 CD1 LEU A 5 57.564 2.831 -0.887 1.00 0.00 C ATOM 66 CD2 LEU A 5 55.084 3.073 -0.640 1.00 0.00 C ATOM 0 H LEU A 5 55.329 4.862 -3.150 1.00 0.00 H new ATOM 0 HA LEU A 5 54.508 5.695 -0.548 1.00 0.00 H new ATOM 0 HB2 LEU A 5 57.368 5.508 -1.564 1.00 0.00 H new ATOM 0 HB3 LEU A 5 56.775 5.208 0.058 1.00 0.00 H new ATOM 0 HG LEU A 5 56.207 3.516 -2.423 1.00 0.00 H new ATOM 0 HD11 LEU A 5 57.431 1.777 -1.130 1.00 0.00 H new ATOM 0 HD12 LEU A 5 58.450 3.212 -1.395 1.00 0.00 H new ATOM 0 HD13 LEU A 5 57.687 2.942 0.190 1.00 0.00 H new ATOM 0 HD21 LEU A 5 54.955 2.021 -0.893 1.00 0.00 H new ATOM 0 HD22 LEU A 5 55.201 3.176 0.439 1.00 0.00 H new ATOM 0 HD23 LEU A 5 54.208 3.634 -0.965 1.00 0.00 H new ATOM 78 N ILE A 6 56.396 7.805 -2.282 1.00 0.00 N ATOM 79 CA ILE A 6 56.757 9.215 -2.402 1.00 0.00 C ATOM 80 C ILE A 6 55.653 9.979 -3.080 1.00 0.00 C ATOM 81 O ILE A 6 54.480 9.674 -2.866 1.00 0.00 O ATOM 82 CB ILE A 6 58.089 9.404 -3.160 1.00 0.00 C ATOM 83 CG1 ILE A 6 57.943 8.881 -4.599 1.00 0.00 C ATOM 84 CG2 ILE A 6 59.197 8.627 -2.440 1.00 0.00 C ATOM 85 CD1 ILE A 6 59.291 8.954 -5.327 1.00 0.00 C ATOM 0 H ILE A 6 56.837 7.194 -2.969 1.00 0.00 H new ATOM 0 HA ILE A 6 56.896 9.608 -1.395 1.00 0.00 H new ATOM 0 HB ILE A 6 58.345 10.463 -3.187 1.00 0.00 H new ATOM 0 HG12 ILE A 6 57.584 7.852 -4.585 1.00 0.00 H new ATOM 0 HG13 ILE A 6 57.199 9.471 -5.135 1.00 0.00 H new ATOM 0 HG21 ILE A 6 60.139 8.758 -2.973 1.00 0.00 H new ATOM 0 HG22 ILE A 6 59.301 9.001 -1.422 1.00 0.00 H new ATOM 0 HG23 ILE A 6 58.940 7.568 -2.413 1.00 0.00 H new ATOM 0 HD11 ILE A 6 59.176 8.581 -6.345 1.00 0.00 H new ATOM 0 HD12 ILE A 6 59.633 9.988 -5.356 1.00 0.00 H new ATOM 0 HD13 ILE A 6 60.024 8.344 -4.798 1.00 0.00 H new ATOM 97 N LYS A 7 55.997 11.088 -3.759 1.00 0.00 N ATOM 98 CA LYS A 7 54.941 11.971 -4.254 1.00 0.00 C ATOM 99 C LYS A 7 54.160 12.276 -2.981 1.00 0.00 C ATOM 100 O LYS A 7 52.948 12.485 -2.939 1.00 0.00 O ATOM 101 CB LYS A 7 54.074 11.278 -5.320 1.00 0.00 C ATOM 102 CG LYS A 7 53.332 12.324 -6.159 1.00 0.00 C ATOM 103 CD LYS A 7 52.628 11.633 -7.329 1.00 0.00 C ATOM 104 CE LYS A 7 51.784 12.654 -8.095 1.00 0.00 C ATOM 105 NZ LYS A 7 50.978 11.952 -9.133 1.00 0.00 N ATOM 0 H LYS A 7 56.952 11.380 -3.967 1.00 0.00 H new ATOM 0 HA LYS A 7 55.311 12.864 -4.757 1.00 0.00 H new ATOM 0 HB2 LYS A 7 54.701 10.662 -5.965 1.00 0.00 H new ATOM 0 HB3 LYS A 7 53.358 10.611 -4.840 1.00 0.00 H new ATOM 0 HG2 LYS A 7 52.604 12.851 -5.542 1.00 0.00 H new ATOM 0 HG3 LYS A 7 54.033 13.071 -6.532 1.00 0.00 H new ATOM 0 HD2 LYS A 7 53.364 11.182 -7.994 1.00 0.00 H new ATOM 0 HD3 LYS A 7 51.995 10.826 -6.960 1.00 0.00 H new ATOM 0 HE2 LYS A 7 51.127 13.187 -7.408 1.00 0.00 H new ATOM 0 HE3 LYS A 7 52.429 13.398 -8.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 50.404 12.645 -9.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 51.614 11.462 -9.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 50.352 11.258 -8.676 1.00 0.00 H new ATOM 119 N GLY A 8 54.981 12.137 -1.948 1.00 0.00 N ATOM 120 CA GLY A 8 54.638 12.207 -0.569 1.00 0.00 C ATOM 121 C GLY A 8 53.271 11.622 -0.288 1.00 0.00 C ATOM 122 O GLY A 8 52.279 12.340 -0.175 1.00 0.00 O ATOM 0 H GLY A 8 55.976 11.959 -2.084 1.00 0.00 H new ATOM 0 HA2 GLY A 8 55.387 11.674 0.017 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.660 13.247 -0.244 1.00 0.00 H new ATOM 126 N ALA A 9 53.237 10.297 -0.183 1.00 0.00 N ATOM 127 CA ALA A 9 52.000 9.580 0.080 1.00 0.00 C ATOM 128 C ALA A 9 50.988 9.861 -1.019 1.00 0.00 C ATOM 129 O ALA A 9 50.001 10.551 -0.785 1.00 0.00 O ATOM 130 CB ALA A 9 51.435 9.992 1.430 1.00 0.00 C ATOM 0 H ALA A 9 54.058 9.698 -0.277 1.00 0.00 H new ATOM 0 HA ALA A 9 52.210 8.511 0.098 1.00 0.00 H new ATOM 0 HB1 ALA A 9 50.508 9.449 1.618 1.00 0.00 H new ATOM 0 HB2 ALA A 9 52.157 9.759 2.213 1.00 0.00 H new ATOM 0 HB3 ALA A 9 51.234 11.063 1.429 1.00 0.00 H new ATOM 136 N ILE A 10 51.255 9.324 -2.216 1.00 0.00 N ATOM 137 CA ILE A 10 50.374 9.516 -3.375 1.00 0.00 C ATOM 138 C ILE A 10 50.398 10.990 -3.809 1.00 0.00 C ATOM 139 O ILE A 10 50.874 11.314 -4.896 1.00 0.00 O ATOM 140 CB ILE A 10 48.905 9.015 -3.074 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.752 7.554 -3.567 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.845 9.898 -3.764 1.00 0.00 C ATOM 143 CD1 ILE A 10 47.478 6.891 -2.992 1.00 0.00 C ATOM 0 H ILE A 10 52.077 8.751 -2.408 1.00 0.00 H new ATOM 0 HA ILE A 10 50.746 8.910 -4.201 1.00 0.00 H new ATOM 0 HB ILE A 10 48.744 9.075 -1.998 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.711 7.539 -4.656 1.00 0.00 H new ATOM 0 HG13 ILE A 10 49.628 6.976 -3.273 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.849 9.520 -3.532 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.936 10.923 -3.406 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.999 9.876 -4.843 1.00 0.00 H new ATOM 0 HD11 ILE A 10 47.403 5.867 -3.359 1.00 0.00 H new ATOM 0 HD12 ILE A 10 47.532 6.883 -1.903 1.00 0.00 H new ATOM 0 HD13 ILE A 10 46.600 7.455 -3.308 1.00 0.00 H new ATOM 155 N HIS A 11 49.880 11.870 -2.963 1.00 0.00 N ATOM 156 CA HIS A 11 49.840 13.296 -3.269 1.00 0.00 C ATOM 157 C HIS A 11 49.769 14.089 -1.975 1.00 0.00 C ATOM 158 O HIS A 11 49.685 15.317 -1.986 1.00 0.00 O ATOM 159 CB HIS A 11 48.615 13.608 -4.129 1.00 0.00 C ATOM 160 CG HIS A 11 48.577 15.080 -4.437 1.00 0.00 C ATOM 161 ND1 HIS A 11 47.905 15.986 -3.631 1.00 0.00 N ATOM 162 CD2 HIS A 11 49.123 15.819 -5.457 1.00 0.00 C ATOM 163 CE1 HIS A 11 48.062 17.207 -4.175 1.00 0.00 C ATOM 164 NE2 HIS A 11 48.796 17.161 -5.289 1.00 0.00 N ATOM 0 H HIS A 11 49.481 11.622 -2.058 1.00 0.00 H new ATOM 0 HA HIS A 11 50.741 13.572 -3.817 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.652 13.033 -5.054 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.706 13.312 -3.606 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.716 15.420 -6.266 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.645 18.113 -3.761 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.061 17.942 -5.889 1.00 0.00 H new ATOM 172 N GLY A 12 49.794 13.370 -0.862 1.00 0.00 N ATOM 173 CA GLY A 12 49.723 14.006 0.440 1.00 0.00 C ATOM 174 C GLY A 12 48.473 14.852 0.575 1.00 0.00 C ATOM 175 O GLY A 12 48.406 15.754 1.410 1.00 0.00 O ATOM 0 H GLY A 12 49.863 12.353 -0.837 1.00 0.00 H new ATOM 0 HA2 GLY A 12 49.735 13.244 1.220 1.00 0.00 H new ATOM 0 HA3 GLY A 12 50.604 14.630 0.590 1.00 0.00 H new ATOM 179 N GLY A 13 47.478 14.554 -0.258 1.00 0.00 N ATOM 180 CA GLY A 13 46.220 15.283 -0.241 1.00 0.00 C ATOM 181 C GLY A 13 45.098 14.466 -0.843 1.00 0.00 C ATOM 182 O GLY A 13 43.934 14.632 -0.482 1.00 0.00 O ATOM 0 H GLY A 13 47.523 13.810 -0.954 1.00 0.00 H new ATOM 0 HA2 GLY A 13 45.967 15.550 0.785 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.331 16.215 -0.795 1.00 0.00 H new ATOM 186 N ARG A 14 45.448 13.568 -1.763 1.00 0.00 N ATOM 187 CA ARG A 14 44.457 12.706 -2.411 1.00 0.00 C ATOM 188 C ARG A 14 44.431 11.349 -1.702 1.00 0.00 C ATOM 189 O ARG A 14 43.441 10.620 -1.758 1.00 0.00 O ATOM 190 CB ARG A 14 44.816 12.539 -3.910 1.00 0.00 C ATOM 191 CG ARG A 14 43.549 12.496 -4.785 1.00 0.00 C ATOM 192 CD ARG A 14 42.638 11.337 -4.362 1.00 0.00 C ATOM 193 NE ARG A 14 43.449 10.103 -4.152 1.00 0.00 N ATOM 194 CZ ARG A 14 42.861 8.986 -3.819 1.00 0.00 C ATOM 195 NH1 ARG A 14 43.383 7.844 -4.172 1.00 0.00 N ATOM 196 NH2 ARG A 14 41.750 9.012 -3.134 1.00 0.00 N ATOM 0 H ARG A 14 46.407 13.418 -2.077 1.00 0.00 H new ATOM 0 HA ARG A 14 43.467 13.156 -2.343 1.00 0.00 H new ATOM 0 HB2 ARG A 14 45.453 13.364 -4.228 1.00 0.00 H new ATOM 0 HB3 ARG A 14 45.389 11.622 -4.050 1.00 0.00 H new ATOM 0 HG2 ARG A 14 43.010 13.439 -4.699 1.00 0.00 H new ATOM 0 HG3 ARG A 14 43.828 12.382 -5.833 1.00 0.00 H new ATOM 0 HD2 ARG A 14 42.109 11.595 -3.445 1.00 0.00 H new ATOM 0 HD3 ARG A 14 41.882 11.160 -5.127 1.00 0.00 H new ATOM 0 HE ARG A 14 44.462 10.132 -4.268 1.00 0.00 H new ATOM 0 HH11 ARG A 14 44.251 7.824 -4.708 1.00 0.00 H new ATOM 0 HH12 ARG A 14 42.924 6.971 -3.912 1.00 0.00 H new ATOM 0 HH21 ARG A 14 41.341 9.905 -2.859 1.00 0.00 H new ATOM 0 HH22 ARG A 14 41.291 8.139 -2.874 1.00 0.00 H new ATOM 210 N PHE A 15 45.534 11.023 -1.027 1.00 0.00 N ATOM 211 CA PHE A 15 45.640 9.756 -0.298 1.00 0.00 C ATOM 212 C PHE A 15 44.342 9.443 0.444 1.00 0.00 C ATOM 213 O PHE A 15 43.660 8.465 0.133 1.00 0.00 O ATOM 214 CB PHE A 15 46.797 9.824 0.702 1.00 0.00 C ATOM 215 CG PHE A 15 46.991 8.468 1.344 1.00 0.00 C ATOM 216 CD1 PHE A 15 48.006 7.600 0.880 1.00 0.00 C ATOM 217 CD2 PHE A 15 46.156 8.067 2.409 1.00 0.00 C ATOM 218 CE1 PHE A 15 48.183 6.335 1.481 1.00 0.00 C ATOM 219 CE2 PHE A 15 46.334 6.802 3.011 1.00 0.00 C ATOM 220 CZ PHE A 15 47.347 5.936 2.547 1.00 0.00 C ATOM 0 H PHE A 15 46.363 11.614 -0.969 1.00 0.00 H new ATOM 0 HA PHE A 15 45.827 8.962 -1.021 1.00 0.00 H new ATOM 0 HB2 PHE A 15 47.712 10.132 0.195 1.00 0.00 H new ATOM 0 HB3 PHE A 15 46.588 10.573 1.466 1.00 0.00 H new ATOM 0 HD1 PHE A 15 48.646 7.905 0.065 1.00 0.00 H new ATOM 0 HD2 PHE A 15 45.380 8.729 2.764 1.00 0.00 H new ATOM 0 HE1 PHE A 15 48.958 5.672 1.125 1.00 0.00 H new ATOM 0 HE2 PHE A 15 45.695 6.497 3.827 1.00 0.00 H new ATOM 0 HZ PHE A 15 47.483 4.968 3.007 1.00 0.00 H new ATOM 230 N ILE A 16 43.999 10.283 1.417 1.00 0.00 N ATOM 231 CA ILE A 16 42.773 10.081 2.184 1.00 0.00 C ATOM 232 C ILE A 16 41.558 10.412 1.316 1.00 0.00 C ATOM 233 O ILE A 16 40.908 9.513 0.782 1.00 0.00 O ATOM 234 CB ILE A 16 42.754 10.961 3.455 1.00 0.00 C ATOM 235 CG1 ILE A 16 44.088 10.804 4.202 1.00 0.00 C ATOM 236 CG2 ILE A 16 41.606 10.519 4.368 1.00 0.00 C ATOM 237 CD1 ILE A 16 44.125 11.728 5.432 1.00 0.00 C ATOM 0 H ILE A 16 44.545 11.100 1.691 1.00 0.00 H new ATOM 0 HA ILE A 16 42.736 9.036 2.490 1.00 0.00 H new ATOM 0 HB ILE A 16 42.612 12.004 3.173 1.00 0.00 H new ATOM 0 HG12 ILE A 16 44.218 9.768 4.514 1.00 0.00 H new ATOM 0 HG13 ILE A 16 44.916 11.043 3.535 1.00 0.00 H new ATOM 0 HG21 ILE A 16 41.594 11.140 5.264 1.00 0.00 H new ATOM 0 HG22 ILE A 16 40.659 10.626 3.839 1.00 0.00 H new ATOM 0 HG23 ILE A 16 41.748 9.476 4.652 1.00 0.00 H new ATOM 0 HD11 ILE A 16 45.076 11.605 5.951 1.00 0.00 H new ATOM 0 HD12 ILE A 16 44.017 12.764 5.112 1.00 0.00 H new ATOM 0 HD13 ILE A 16 43.308 11.470 6.106 1.00 0.00 H new ATOM 249 N HIS A 17 41.265 11.704 1.167 1.00 0.00 N ATOM 250 CA HIS A 17 40.140 12.143 0.354 1.00 0.00 C ATOM 251 C HIS A 17 40.150 13.660 0.305 1.00 0.00 C ATOM 252 O HIS A 17 39.365 14.317 0.985 1.00 0.00 O ATOM 253 CB HIS A 17 38.817 11.651 0.952 1.00 0.00 C ATOM 254 CG HIS A 17 37.668 12.164 0.127 1.00 0.00 C ATOM 255 ND1 HIS A 17 36.870 13.218 0.544 1.00 0.00 N ATOM 256 CD2 HIS A 17 37.171 11.778 -1.094 1.00 0.00 C ATOM 257 CE1 HIS A 17 35.945 13.429 -0.409 1.00 0.00 C ATOM 258 NE2 HIS A 17 36.083 12.579 -1.430 1.00 0.00 N ATOM 0 H HIS A 17 41.793 12.462 1.600 1.00 0.00 H new ATOM 0 HA HIS A 17 40.232 11.730 -0.650 1.00 0.00 H new ATOM 0 HB2 HIS A 17 38.801 10.561 0.978 1.00 0.00 H new ATOM 0 HB3 HIS A 17 38.721 11.996 1.982 1.00 0.00 H new ATOM 0 HD2 HIS A 17 37.564 10.976 -1.701 1.00 0.00 H new ATOM 0 HE1 HIS A 17 35.183 14.193 -0.355 1.00 0.00 H new ATOM 0 HE2 HIS A 17 35.513 12.528 -2.275 1.00 0.00 H new ATOM 266 N GLY A 18 41.076 14.213 -0.471 1.00 0.00 N ATOM 267 CA GLY A 18 41.201 15.649 -0.556 1.00 0.00 C ATOM 268 C GLY A 18 41.521 16.223 0.789 1.00 0.00 C ATOM 269 O GLY A 18 40.899 17.156 1.239 1.00 0.00 O ATOM 0 H GLY A 18 41.740 13.689 -1.041 1.00 0.00 H new ATOM 0 HA2 GLY A 18 41.985 15.911 -1.267 1.00 0.00 H new ATOM 0 HA3 GLY A 18 40.273 16.080 -0.932 1.00 0.00 H new ATOM 273 N MET A 19 42.499 15.663 1.443 1.00 0.00 N ATOM 274 CA MET A 19 42.887 16.158 2.744 1.00 0.00 C ATOM 275 C MET A 19 41.730 16.408 3.644 1.00 0.00 C ATOM 276 O MET A 19 41.860 17.121 4.638 1.00 0.00 O ATOM 277 CB MET A 19 43.741 17.425 2.575 1.00 0.00 C ATOM 278 CG MET A 19 44.506 17.768 3.870 1.00 0.00 C ATOM 279 SD MET A 19 45.949 18.781 3.457 1.00 0.00 S ATOM 280 CE MET A 19 46.655 18.860 5.123 1.00 0.00 C ATOM 0 H MET A 19 43.042 14.869 1.104 1.00 0.00 H new ATOM 0 HA MET A 19 43.475 15.379 3.229 1.00 0.00 H new ATOM 0 HB2 MET A 19 44.450 17.281 1.760 1.00 0.00 H new ATOM 0 HB3 MET A 19 43.101 18.262 2.297 1.00 0.00 H new ATOM 0 HG2 MET A 19 43.855 18.305 4.560 1.00 0.00 H new ATOM 0 HG3 MET A 19 44.820 16.854 4.374 1.00 0.00 H new ATOM 0 HE1 MET A 19 47.572 19.450 5.102 1.00 0.00 H new ATOM 0 HE2 MET A 19 45.939 19.326 5.800 1.00 0.00 H new ATOM 0 HE3 MET A 19 46.880 17.852 5.471 1.00 0.00 H new ATOM 290 N ILE A 20 40.572 15.886 3.270 1.00 0.00 N ATOM 291 CA ILE A 20 39.373 16.165 4.031 1.00 0.00 C ATOM 292 C ILE A 20 39.187 17.681 3.990 1.00 0.00 C ATOM 293 O ILE A 20 38.145 18.212 4.374 1.00 0.00 O ATOM 294 CB ILE A 20 39.472 15.688 5.501 1.00 0.00 C ATOM 295 CG1 ILE A 20 39.970 14.223 5.553 1.00 0.00 C ATOM 296 CG2 ILE A 20 38.097 15.821 6.186 1.00 0.00 C ATOM 297 CD1 ILE A 20 39.234 13.346 4.527 1.00 0.00 C ATOM 0 H ILE A 20 40.441 15.279 2.460 1.00 0.00 H new ATOM 0 HA ILE A 20 38.530 15.627 3.597 1.00 0.00 H new ATOM 0 HB ILE A 20 40.189 16.312 6.034 1.00 0.00 H new ATOM 0 HG12 ILE A 20 41.042 14.194 5.357 1.00 0.00 H new ATOM 0 HG13 ILE A 20 39.818 13.820 6.554 1.00 0.00 H new ATOM 0 HG21 ILE A 20 38.172 15.484 7.220 1.00 0.00 H new ATOM 0 HG22 ILE A 20 37.780 16.864 6.166 1.00 0.00 H new ATOM 0 HG23 ILE A 20 37.366 15.209 5.657 1.00 0.00 H new ATOM 0 HD11 ILE A 20 39.606 12.323 4.589 1.00 0.00 H new ATOM 0 HD12 ILE A 20 38.165 13.356 4.740 1.00 0.00 H new ATOM 0 HD13 ILE A 20 39.408 13.736 3.524 1.00 0.00 H new ATOM 309 N GLN A 21 40.239 18.371 3.488 1.00 0.00 N ATOM 310 CA GLN A 21 40.224 19.833 3.360 1.00 0.00 C ATOM 311 C GLN A 21 39.998 20.206 1.901 1.00 0.00 C ATOM 312 O GLN A 21 39.198 21.089 1.592 1.00 0.00 O ATOM 313 CB GLN A 21 41.550 20.433 3.861 1.00 0.00 C ATOM 314 CG GLN A 21 41.368 21.928 4.151 1.00 0.00 C ATOM 315 CD GLN A 21 42.734 22.569 4.408 1.00 0.00 C ATOM 316 OE1 GLN A 21 43.737 21.887 4.464 1.00 0.00 O ATOM 317 NE2 GLN A 21 42.814 23.862 4.565 1.00 0.00 N ATOM 0 H GLN A 21 41.103 17.932 3.168 1.00 0.00 H new ATOM 0 HA GLN A 21 39.416 20.237 3.970 1.00 0.00 H new ATOM 0 HB2 GLN A 21 41.876 19.915 4.763 1.00 0.00 H new ATOM 0 HB3 GLN A 21 42.330 20.291 3.113 1.00 0.00 H new ATOM 0 HG2 GLN A 21 40.879 22.416 3.308 1.00 0.00 H new ATOM 0 HG3 GLN A 21 40.721 22.065 5.018 1.00 0.00 H new ATOM 0 HE21 GLN A 21 41.971 24.435 4.518 1.00 0.00 H new ATOM 0 HE22 GLN A 21 43.719 24.300 4.735 1.00 0.00 H new ATOM 326 N ASN A 22 40.670 19.487 0.998 1.00 0.00 N ATOM 327 CA ASN A 22 40.499 19.706 -0.419 1.00 0.00 C ATOM 328 C ASN A 22 39.267 18.926 -0.840 1.00 0.00 C ATOM 329 O ASN A 22 38.572 19.295 -1.788 1.00 0.00 O ATOM 330 CB ASN A 22 41.742 19.206 -1.174 1.00 0.00 C ATOM 331 CG ASN A 22 42.858 20.253 -1.091 1.00 0.00 C ATOM 332 OD1 ASN A 22 42.862 21.085 -0.206 1.00 0.00 O ATOM 333 ND2 ASN A 22 43.811 20.245 -1.984 1.00 0.00 N ATOM 0 H ASN A 22 41.335 18.751 1.235 1.00 0.00 H new ATOM 0 HA ASN A 22 40.376 20.765 -0.647 1.00 0.00 H new ATOM 0 HB2 ASN A 22 42.083 18.263 -0.746 1.00 0.00 H new ATOM 0 HB3 ASN A 22 41.491 19.011 -2.217 1.00 0.00 H new ATOM 0 HD21 ASN A 22 44.559 20.937 -1.938 1.00 0.00 H new ATOM 0 HD22 ASN A 22 43.808 19.546 -2.727 1.00 0.00 H new ATOM 340 N HIS A 23 39.001 17.835 -0.108 1.00 0.00 N ATOM 341 CA HIS A 23 37.840 16.989 -0.392 1.00 0.00 C ATOM 342 C HIS A 23 37.633 16.812 -1.897 1.00 0.00 C ATOM 343 O HIS A 23 36.525 16.529 -2.350 1.00 0.00 O ATOM 344 CB HIS A 23 36.583 17.607 0.225 1.00 0.00 C ATOM 345 CG HIS A 23 36.395 19.002 -0.304 1.00 0.00 C ATOM 346 ND1 HIS A 23 36.111 19.254 -1.637 1.00 0.00 N ATOM 347 CD2 HIS A 23 36.448 20.230 0.308 1.00 0.00 C ATOM 348 CE1 HIS A 23 36.006 20.587 -1.784 1.00 0.00 C ATOM 349 NE2 HIS A 23 36.202 21.231 -0.629 1.00 0.00 N ATOM 0 H HIS A 23 39.570 17.522 0.678 1.00 0.00 H new ATOM 0 HA HIS A 23 38.025 16.008 0.046 1.00 0.00 H new ATOM 0 HB2 HIS A 23 35.712 16.997 -0.012 1.00 0.00 H new ATOM 0 HB3 HIS A 23 36.671 17.628 1.311 1.00 0.00 H new ATOM 0 HD1 HIS A 23 36.002 18.556 -2.373 1.00 0.00 H new ATOM 0 HD2 HIS A 23 36.650 20.395 1.356 1.00 0.00 H new ATOM 0 HE1 HIS A 23 35.790 21.078 -2.722 1.00 0.00 H new ATOM 357 N HIS A 24 38.706 16.980 -2.663 1.00 0.00 N ATOM 358 CA HIS A 24 38.625 16.836 -4.111 1.00 0.00 C ATOM 359 C HIS A 24 37.518 17.723 -4.676 1.00 0.00 C ATOM 360 O HIS A 24 36.407 17.260 -4.928 1.00 0.00 O ATOM 361 CB HIS A 24 38.351 15.375 -4.476 1.00 0.00 C ATOM 362 CG HIS A 24 38.285 15.235 -5.973 1.00 0.00 C ATOM 363 ND1 HIS A 24 38.866 16.157 -6.829 1.00 0.00 N ATOM 364 CD2 HIS A 24 37.710 14.284 -6.780 1.00 0.00 C ATOM 365 CE1 HIS A 24 38.629 15.747 -8.088 1.00 0.00 C ATOM 366 NE2 HIS A 24 37.928 14.611 -8.116 1.00 0.00 N ATOM 0 H HIS A 24 39.634 17.214 -2.309 1.00 0.00 H new ATOM 0 HA HIS A 24 39.577 17.144 -4.543 1.00 0.00 H new ATOM 0 HB2 HIS A 24 39.137 14.735 -4.075 1.00 0.00 H new ATOM 0 HB3 HIS A 24 37.413 15.047 -4.028 1.00 0.00 H new ATOM 0 HD2 HIS A 24 37.171 13.415 -6.432 1.00 0.00 H new ATOM 0 HE1 HIS A 24 38.965 16.273 -8.969 1.00 0.00 H new ATOM 0 HE2 HIS A 24 37.619 14.094 -8.939 1.00 0.00 H new TER 374 HIS A 24