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+ 148:sc= 0.773 (180deg=0.189) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.373 X(o=-0.37,f=-0.13) USER MOD Single : A 17 HIS : no HD1:sc= -3.62! C(o=-3.6!,f=-6.1!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HE2:sc= -6.79! C(o=-6.8!,f=-7.9!) USER MOD Single : A 24 HIS : no HE2:sc= -1.37! C(o=-1.4!,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 57.115 3.346 -13.518 1.00 0.00 N ATOM 2 CA PHE A 1 56.288 2.480 -12.685 1.00 0.00 C ATOM 3 C PHE A 1 56.651 2.646 -11.213 1.00 0.00 C ATOM 4 O PHE A 1 57.346 1.808 -10.637 1.00 0.00 O ATOM 5 CB PHE A 1 56.478 1.020 -13.100 1.00 0.00 C ATOM 6 CG PHE A 1 56.091 0.856 -14.552 1.00 0.00 C ATOM 7 CD1 PHE A 1 57.088 0.836 -15.555 1.00 0.00 C ATOM 8 CD2 PHE A 1 54.732 0.721 -14.908 1.00 0.00 C ATOM 9 CE1 PHE A 1 56.723 0.684 -16.910 1.00 0.00 C ATOM 10 CE2 PHE A 1 54.368 0.569 -16.263 1.00 0.00 C ATOM 11 CZ PHE A 1 55.363 0.549 -17.265 1.00 0.00 C ATOM 0 H1 PHE A 1 57.276 2.891 -14.439 1.00 0.00 H new ATOM 0 H2 PHE A 1 56.631 4.255 -13.661 1.00 0.00 H new ATOM 0 H3 PHE A 1 58.028 3.510 -13.049 1.00 0.00 H new ATOM 0 HA PHE A 1 55.244 2.763 -12.823 1.00 0.00 H new ATOM 0 HB2 PHE A 1 57.516 0.721 -12.953 1.00 0.00 H new ATOM 0 HB3 PHE A 1 55.867 0.370 -12.474 1.00 0.00 H new ATOM 0 HD1 PHE A 1 58.129 0.937 -15.284 1.00 0.00 H new ATOM 0 HD2 PHE A 1 53.970 0.734 -14.143 1.00 0.00 H new ATOM 0 HE1 PHE A 1 57.484 0.671 -17.676 1.00 0.00 H new ATOM 0 HE2 PHE A 1 53.327 0.468 -16.534 1.00 0.00 H new ATOM 0 HZ PHE A 1 55.084 0.431 -18.302 1.00 0.00 H new ATOM 23 N LEU A 2 56.178 3.730 -10.610 1.00 0.00 N ATOM 24 CA LEU A 2 56.459 3.997 -9.204 1.00 0.00 C ATOM 25 C LEU A 2 55.655 3.045 -8.318 1.00 0.00 C ATOM 26 O LEU A 2 54.496 2.746 -8.604 1.00 0.00 O ATOM 27 CB LEU A 2 56.101 5.457 -8.865 1.00 0.00 C ATOM 28 CG LEU A 2 57.166 6.442 -9.404 1.00 0.00 C ATOM 29 CD1 LEU A 2 58.440 6.416 -8.533 1.00 0.00 C ATOM 30 CD2 LEU A 2 57.523 6.102 -10.859 1.00 0.00 C ATOM 0 H LEU A 2 55.601 4.435 -11.069 1.00 0.00 H new ATOM 0 HA LEU A 2 57.522 3.839 -9.020 1.00 0.00 H new ATOM 0 HB2 LEU A 2 55.128 5.702 -9.291 1.00 0.00 H new ATOM 0 HB3 LEU A 2 56.013 5.570 -7.784 1.00 0.00 H new ATOM 0 HG LEU A 2 56.742 7.445 -9.364 1.00 0.00 H new ATOM 0 HD11 LEU A 2 59.170 7.118 -8.936 1.00 0.00 H new ATOM 0 HD12 LEU A 2 58.188 6.701 -7.511 1.00 0.00 H new ATOM 0 HD13 LEU A 2 58.862 5.411 -8.536 1.00 0.00 H new ATOM 0 HD21 LEU A 2 58.273 6.804 -11.223 1.00 0.00 H new ATOM 0 HD22 LEU A 2 57.920 5.088 -10.909 1.00 0.00 H new ATOM 0 HD23 LEU A 2 56.629 6.172 -11.479 1.00 0.00 H new ATOM 42 N GLY A 3 56.280 2.575 -7.244 1.00 0.00 N ATOM 43 CA GLY A 3 55.619 1.663 -6.329 1.00 0.00 C ATOM 44 C GLY A 3 54.528 2.351 -5.531 1.00 0.00 C ATOM 45 O GLY A 3 53.947 1.762 -4.620 1.00 0.00 O ATOM 0 H GLY A 3 57.239 2.811 -6.990 1.00 0.00 H new ATOM 0 HA2 GLY A 3 55.189 0.834 -6.891 1.00 0.00 H new ATOM 0 HA3 GLY A 3 56.355 1.238 -5.646 1.00 0.00 H new ATOM 49 N ALA A 4 54.251 3.604 -5.874 1.00 0.00 N ATOM 50 CA ALA A 4 53.222 4.366 -5.178 1.00 0.00 C ATOM 51 C ALA A 4 53.494 4.387 -3.678 1.00 0.00 C ATOM 52 O ALA A 4 52.836 3.688 -2.908 1.00 0.00 O ATOM 53 CB ALA A 4 51.855 3.754 -5.449 1.00 0.00 C ATOM 0 H ALA A 4 54.721 4.110 -6.624 1.00 0.00 H new ATOM 0 HA ALA A 4 53.237 5.391 -5.547 1.00 0.00 H new ATOM 0 HB1 ALA A 4 51.090 4.328 -4.926 1.00 0.00 H new ATOM 0 HB2 ALA A 4 51.654 3.772 -6.520 1.00 0.00 H new ATOM 0 HB3 ALA A 4 51.841 2.723 -5.095 1.00 0.00 H new ATOM 59 N LEU A 5 54.470 5.194 -3.269 1.00 0.00 N ATOM 60 CA LEU A 5 54.824 5.301 -1.855 1.00 0.00 C ATOM 61 C LEU A 5 55.634 6.575 -1.606 1.00 0.00 C ATOM 62 O LEU A 5 56.347 6.684 -0.609 1.00 0.00 O ATOM 63 CB LEU A 5 55.627 4.059 -1.420 1.00 0.00 C ATOM 64 CG LEU A 5 56.542 3.592 -2.561 1.00 0.00 C ATOM 65 CD1 LEU A 5 57.449 4.743 -3.018 1.00 0.00 C ATOM 66 CD2 LEU A 5 57.403 2.426 -2.063 1.00 0.00 C ATOM 0 H LEU A 5 55.027 5.780 -3.891 1.00 0.00 H new ATOM 0 HA LEU A 5 53.910 5.353 -1.264 1.00 0.00 H new ATOM 0 HB2 LEU A 5 56.224 4.293 -0.538 1.00 0.00 H new ATOM 0 HB3 LEU A 5 54.945 3.256 -1.139 1.00 0.00 H new ATOM 0 HG LEU A 5 55.932 3.271 -3.405 1.00 0.00 H new ATOM 0 HD11 LEU A 5 58.093 4.399 -3.827 1.00 0.00 H new ATOM 0 HD12 LEU A 5 56.835 5.572 -3.370 1.00 0.00 H new ATOM 0 HD13 LEU A 5 58.064 5.076 -2.182 1.00 0.00 H new ATOM 0 HD21 LEU A 5 58.057 2.087 -2.867 1.00 0.00 H new ATOM 0 HD22 LEU A 5 58.008 2.755 -1.218 1.00 0.00 H new ATOM 0 HD23 LEU A 5 56.758 1.605 -1.750 1.00 0.00 H new ATOM 78 N ILE A 6 55.511 7.534 -2.521 1.00 0.00 N ATOM 79 CA ILE A 6 56.228 8.804 -2.403 1.00 0.00 C ATOM 80 C ILE A 6 55.371 9.932 -2.924 1.00 0.00 C ATOM 81 O ILE A 6 54.168 9.942 -2.661 1.00 0.00 O ATOM 82 CB ILE A 6 57.612 8.737 -3.123 1.00 0.00 C ATOM 83 CG1 ILE A 6 58.584 9.797 -2.522 1.00 0.00 C ATOM 84 CG2 ILE A 6 57.453 8.941 -4.659 1.00 0.00 C ATOM 85 CD1 ILE A 6 59.324 9.215 -1.306 1.00 0.00 C ATOM 0 H ILE A 6 54.923 7.457 -3.351 1.00 0.00 H new ATOM 0 HA ILE A 6 56.432 8.998 -1.350 1.00 0.00 H new ATOM 0 HB ILE A 6 58.035 7.746 -2.961 1.00 0.00 H new ATOM 0 HG12 ILE A 6 59.304 10.110 -3.278 1.00 0.00 H new ATOM 0 HG13 ILE A 6 58.026 10.685 -2.226 1.00 0.00 H new ATOM 0 HG21 ILE A 6 58.432 8.890 -5.136 1.00 0.00 H new ATOM 0 HG22 ILE A 6 56.810 8.160 -5.065 1.00 0.00 H new ATOM 0 HG23 ILE A 6 57.006 9.916 -4.852 1.00 0.00 H new ATOM 0 HD11 ILE A 6 59.999 9.967 -0.897 1.00 0.00 H new ATOM 0 HD12 ILE A 6 58.600 8.924 -0.544 1.00 0.00 H new ATOM 0 HD13 ILE A 6 59.898 8.341 -1.613 1.00 0.00 H new ATOM 97 N LYS A 7 55.988 10.977 -3.504 1.00 0.00 N ATOM 98 CA LYS A 7 55.211 12.176 -3.830 1.00 0.00 C ATOM 99 C LYS A 7 54.563 12.522 -2.498 1.00 0.00 C ATOM 100 O LYS A 7 53.464 13.063 -2.374 1.00 0.00 O ATOM 101 CB LYS A 7 54.166 11.913 -4.923 1.00 0.00 C ATOM 102 CG LYS A 7 54.870 11.509 -6.227 1.00 0.00 C ATOM 103 CD LYS A 7 53.866 10.846 -7.180 1.00 0.00 C ATOM 104 CE LYS A 7 52.763 11.841 -7.553 1.00 0.00 C ATOM 105 NZ LYS A 7 51.998 11.315 -8.719 1.00 0.00 N ATOM 0 H LYS A 7 56.978 11.015 -3.746 1.00 0.00 H new ATOM 0 HA LYS A 7 55.821 12.982 -4.238 1.00 0.00 H new ATOM 0 HB2 LYS A 7 53.485 11.123 -4.606 1.00 0.00 H new ATOM 0 HB3 LYS A 7 53.563 12.806 -5.086 1.00 0.00 H new ATOM 0 HG2 LYS A 7 55.309 12.387 -6.701 1.00 0.00 H new ATOM 0 HG3 LYS A 7 55.688 10.822 -6.011 1.00 0.00 H new ATOM 0 HD2 LYS A 7 54.377 10.503 -8.079 1.00 0.00 H new ATOM 0 HD3 LYS A 7 53.429 9.966 -6.707 1.00 0.00 H new ATOM 0 HE2 LYS A 7 52.095 11.996 -6.705 1.00 0.00 H new ATOM 0 HE3 LYS A 7 53.199 12.810 -7.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 51.248 11.989 -8.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 52.640 11.189 -9.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 51.571 10.400 -8.470 1.00 0.00 H new ATOM 119 N GLY A 8 55.320 12.025 -1.527 1.00 0.00 N ATOM 120 CA GLY A 8 55.028 12.016 -0.133 1.00 0.00 C ATOM 121 C GLY A 8 53.551 11.852 0.137 1.00 0.00 C ATOM 122 O GLY A 8 52.873 12.786 0.559 1.00 0.00 O ATOM 0 H GLY A 8 56.219 11.588 -1.729 1.00 0.00 H new ATOM 0 HA2 GLY A 8 55.576 11.205 0.347 1.00 0.00 H new ATOM 0 HA3 GLY A 8 55.377 12.946 0.316 1.00 0.00 H new ATOM 126 N ALA A 9 53.064 10.646 -0.136 1.00 0.00 N ATOM 127 CA ALA A 9 51.663 10.314 0.046 1.00 0.00 C ATOM 128 C ALA A 9 50.850 10.982 -1.052 1.00 0.00 C ATOM 129 O ALA A 9 50.173 11.974 -0.808 1.00 0.00 O ATOM 130 CB ALA A 9 51.180 10.745 1.432 1.00 0.00 C ATOM 0 H ALA A 9 53.631 9.875 -0.489 1.00 0.00 H new ATOM 0 HA ALA A 9 51.532 9.234 -0.021 1.00 0.00 H new ATOM 0 HB1 ALA A 9 50.127 10.487 1.547 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.765 10.233 2.196 1.00 0.00 H new ATOM 0 HB3 ALA A 9 51.303 11.822 1.541 1.00 0.00 H new ATOM 136 N ILE A 10 50.963 10.433 -2.268 1.00 0.00 N ATOM 137 CA ILE A 10 50.270 10.968 -3.448 1.00 0.00 C ATOM 138 C ILE A 10 50.210 12.498 -3.390 1.00 0.00 C ATOM 139 O ILE A 10 51.247 13.156 -3.302 1.00 0.00 O ATOM 140 CB ILE A 10 48.839 10.372 -3.637 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.006 10.462 -2.325 1.00 0.00 C ATOM 142 CG2 ILE A 10 48.937 8.909 -4.133 1.00 0.00 C ATOM 143 CD1 ILE A 10 48.293 9.282 -1.359 1.00 0.00 C ATOM 0 H ILE A 10 51.534 9.610 -2.462 1.00 0.00 H new ATOM 0 HA ILE A 10 50.854 10.663 -4.317 1.00 0.00 H new ATOM 0 HB ILE A 10 48.319 10.964 -4.390 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.228 11.403 -1.821 1.00 0.00 H new ATOM 0 HG13 ILE A 10 46.944 10.476 -2.572 1.00 0.00 H new ATOM 0 HG21 ILE A 10 47.935 8.501 -4.262 1.00 0.00 H new ATOM 0 HG22 ILE A 10 49.465 8.883 -5.086 1.00 0.00 H new ATOM 0 HG23 ILE A 10 49.480 8.312 -3.400 1.00 0.00 H new ATOM 0 HD11 ILE A 10 47.687 9.392 -0.460 1.00 0.00 H new ATOM 0 HD12 ILE A 10 48.045 8.341 -1.850 1.00 0.00 H new ATOM 0 HD13 ILE A 10 49.349 9.283 -1.087 1.00 0.00 H new ATOM 155 N HIS A 11 49.010 13.067 -3.432 1.00 0.00 N ATOM 156 CA HIS A 11 48.872 14.520 -3.373 1.00 0.00 C ATOM 157 C HIS A 11 49.002 14.995 -1.930 1.00 0.00 C ATOM 158 O HIS A 11 48.308 15.918 -1.505 1.00 0.00 O ATOM 159 CB HIS A 11 47.512 14.941 -3.940 1.00 0.00 C ATOM 160 CG HIS A 11 47.502 14.739 -5.431 1.00 0.00 C ATOM 161 ND1 HIS A 11 46.775 15.555 -6.284 1.00 0.00 N ATOM 162 CD2 HIS A 11 48.132 13.821 -6.236 1.00 0.00 C ATOM 163 CE1 HIS A 11 46.983 15.117 -7.539 1.00 0.00 C ATOM 164 NE2 HIS A 11 47.802 14.063 -7.567 1.00 0.00 N ATOM 0 H HIS A 11 48.131 12.555 -3.505 1.00 0.00 H new ATOM 0 HA HIS A 11 49.661 14.976 -3.971 1.00 0.00 H new ATOM 0 HB2 HIS A 11 46.717 14.355 -3.478 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.316 15.987 -3.703 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.783 13.032 -5.890 1.00 0.00 H new ATOM 0 HE1 HIS A 11 46.541 15.564 -8.417 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.118 13.546 -8.387 1.00 0.00 H new ATOM 172 N GLY A 12 49.891 14.350 -1.178 1.00 0.00 N ATOM 173 CA GLY A 12 50.092 14.710 0.212 1.00 0.00 C ATOM 174 C GLY A 12 48.816 14.554 1.011 1.00 0.00 C ATOM 175 O GLY A 12 48.437 15.439 1.776 1.00 0.00 O ATOM 0 H GLY A 12 50.476 13.583 -1.509 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.872 14.083 0.643 1.00 0.00 H new ATOM 0 HA3 GLY A 12 50.440 15.741 0.276 1.00 0.00 H new ATOM 179 N GLY A 13 48.144 13.422 0.821 1.00 0.00 N ATOM 180 CA GLY A 13 46.901 13.163 1.519 1.00 0.00 C ATOM 181 C GLY A 13 45.819 14.134 1.098 1.00 0.00 C ATOM 182 O GLY A 13 45.345 14.938 1.899 1.00 0.00 O ATOM 0 H GLY A 13 48.442 12.677 0.192 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.575 12.143 1.318 1.00 0.00 H new ATOM 0 HA3 GLY A 13 47.063 13.240 2.594 1.00 0.00 H new ATOM 186 N ARG A 14 45.429 14.060 -0.172 1.00 0.00 N ATOM 187 CA ARG A 14 44.396 14.947 -0.696 1.00 0.00 C ATOM 188 C ARG A 14 43.839 14.387 -2.000 1.00 0.00 C ATOM 189 O ARG A 14 42.748 14.759 -2.431 1.00 0.00 O ATOM 190 CB ARG A 14 44.983 16.349 -0.924 1.00 0.00 C ATOM 191 CG ARG A 14 43.941 17.286 -1.564 1.00 0.00 C ATOM 192 CD ARG A 14 42.661 17.338 -0.716 1.00 0.00 C ATOM 193 NE ARG A 14 41.918 18.593 -1.021 1.00 0.00 N ATOM 194 CZ ARG A 14 42.351 19.737 -0.566 1.00 0.00 C ATOM 195 NH1 ARG A 14 43.425 19.781 0.175 1.00 0.00 N ATOM 196 NH2 ARG A 14 41.711 20.838 -0.851 1.00 0.00 N ATOM 0 H ARG A 14 45.809 13.401 -0.851 1.00 0.00 H new ATOM 0 HA ARG A 14 43.583 15.018 0.027 1.00 0.00 H new ATOM 0 HB2 ARG A 14 45.318 16.766 0.026 1.00 0.00 H new ATOM 0 HB3 ARG A 14 45.860 16.280 -1.568 1.00 0.00 H new ATOM 0 HG2 ARG A 14 44.358 18.288 -1.663 1.00 0.00 H new ATOM 0 HG3 ARG A 14 43.703 16.940 -2.570 1.00 0.00 H new ATOM 0 HD2 ARG A 14 42.035 16.471 -0.928 1.00 0.00 H new ATOM 0 HD3 ARG A 14 42.912 17.299 0.344 1.00 0.00 H new ATOM 0 HE ARG A 14 41.070 18.558 -1.586 1.00 0.00 H new ATOM 0 HH11 ARG A 14 43.926 18.921 0.398 1.00 0.00 H new ATOM 0 HH12 ARG A 14 43.763 20.675 0.530 1.00 0.00 H new ATOM 0 HH21 ARG A 14 40.872 20.805 -1.430 1.00 0.00 H new ATOM 0 HH22 ARG A 14 42.050 21.732 -0.495 1.00 0.00 H new ATOM 210 N PHE A 15 44.592 13.485 -2.626 1.00 0.00 N ATOM 211 CA PHE A 15 44.151 12.880 -3.883 1.00 0.00 C ATOM 212 C PHE A 15 42.710 12.394 -3.760 1.00 0.00 C ATOM 213 O PHE A 15 42.013 12.220 -4.759 1.00 0.00 O ATOM 214 CB PHE A 15 45.053 11.701 -4.251 1.00 0.00 C ATOM 215 CG PHE A 15 44.766 11.265 -5.673 1.00 0.00 C ATOM 216 CD1 PHE A 15 45.129 12.104 -6.749 1.00 0.00 C ATOM 217 CD2 PHE A 15 44.133 10.024 -5.929 1.00 0.00 C ATOM 218 CE1 PHE A 15 44.863 11.706 -8.078 1.00 0.00 C ATOM 219 CE2 PHE A 15 43.868 9.628 -7.257 1.00 0.00 C ATOM 220 CZ PHE A 15 44.233 10.468 -8.331 1.00 0.00 C ATOM 0 H PHE A 15 45.498 13.160 -2.290 1.00 0.00 H new ATOM 0 HA PHE A 15 44.211 13.636 -4.665 1.00 0.00 H new ATOM 0 HB2 PHE A 15 46.100 11.987 -4.152 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.883 10.872 -3.564 1.00 0.00 H new ATOM 0 HD1 PHE A 15 45.611 13.051 -6.556 1.00 0.00 H new ATOM 0 HD2 PHE A 15 43.853 9.381 -5.108 1.00 0.00 H new ATOM 0 HE1 PHE A 15 45.141 12.348 -8.900 1.00 0.00 H new ATOM 0 HE2 PHE A 15 43.386 8.682 -7.452 1.00 0.00 H new ATOM 0 HZ PHE A 15 44.030 10.164 -9.347 1.00 0.00 H new ATOM 230 N ILE A 16 42.271 12.184 -2.518 1.00 0.00 N ATOM 231 CA ILE A 16 40.907 11.723 -2.245 1.00 0.00 C ATOM 232 C ILE A 16 40.344 12.460 -1.031 1.00 0.00 C ATOM 233 O ILE A 16 39.518 13.358 -1.177 1.00 0.00 O ATOM 234 CB ILE A 16 40.883 10.202 -1.976 1.00 0.00 C ATOM 235 CG1 ILE A 16 41.739 9.490 -3.033 1.00 0.00 C ATOM 236 CG2 ILE A 16 39.441 9.687 -2.050 1.00 0.00 C ATOM 237 CD1 ILE A 16 41.656 7.969 -2.848 1.00 0.00 C ATOM 0 H ILE A 16 42.840 12.326 -1.684 1.00 0.00 H new ATOM 0 HA ILE A 16 40.294 11.933 -3.122 1.00 0.00 H new ATOM 0 HB ILE A 16 41.284 10.000 -0.983 1.00 0.00 H new ATOM 0 HG12 ILE A 16 41.396 9.761 -4.032 1.00 0.00 H new ATOM 0 HG13 ILE A 16 42.776 9.817 -2.952 1.00 0.00 H new ATOM 0 HG21 ILE A 16 39.428 8.614 -1.860 1.00 0.00 H new ATOM 0 HG22 ILE A 16 38.834 10.196 -1.301 1.00 0.00 H new ATOM 0 HG23 ILE A 16 39.034 9.885 -3.042 1.00 0.00 H new ATOM 0 HD11 ILE A 16 42.268 7.477 -3.604 1.00 0.00 H new ATOM 0 HD12 ILE A 16 42.021 7.703 -1.856 1.00 0.00 H new ATOM 0 HD13 ILE A 16 40.620 7.646 -2.952 1.00 0.00 H new ATOM 249 N HIS A 17 40.809 12.088 0.163 1.00 0.00 N ATOM 250 CA HIS A 17 40.353 12.734 1.387 1.00 0.00 C ATOM 251 C HIS A 17 41.312 12.388 2.518 1.00 0.00 C ATOM 252 O HIS A 17 41.038 11.502 3.325 1.00 0.00 O ATOM 253 CB HIS A 17 38.930 12.267 1.744 1.00 0.00 C ATOM 254 CG HIS A 17 37.919 12.969 0.874 1.00 0.00 C ATOM 255 ND1 HIS A 17 37.386 12.382 -0.262 1.00 0.00 N ATOM 256 CD2 HIS A 17 37.336 14.209 0.964 1.00 0.00 C ATOM 257 CE1 HIS A 17 36.525 13.259 -0.807 1.00 0.00 C ATOM 258 NE2 HIS A 17 36.457 14.390 -0.099 1.00 0.00 N ATOM 0 H HIS A 17 41.496 11.348 0.304 1.00 0.00 H new ATOM 0 HA HIS A 17 40.333 13.814 1.238 1.00 0.00 H new ATOM 0 HB2 HIS A 17 38.849 11.188 1.610 1.00 0.00 H new ATOM 0 HB3 HIS A 17 38.724 12.475 2.794 1.00 0.00 H new ATOM 0 HD2 HIS A 17 37.530 14.933 1.741 1.00 0.00 H new ATOM 0 HE1 HIS A 17 35.958 13.072 -1.707 1.00 0.00 H new ATOM 0 HE2 HIS A 17 35.884 15.210 -0.296 1.00 0.00 H new ATOM 266 N GLY A 18 42.450 13.075 2.555 1.00 0.00 N ATOM 267 CA GLY A 18 43.444 12.813 3.577 1.00 0.00 C ATOM 268 C GLY A 18 43.938 11.416 3.519 1.00 0.00 C ATOM 269 O GLY A 18 44.273 10.854 4.527 1.00 0.00 O ATOM 0 H GLY A 18 42.701 13.810 1.893 1.00 0.00 H new ATOM 0 HA2 GLY A 18 44.281 13.500 3.454 1.00 0.00 H new ATOM 0 HA3 GLY A 18 43.014 13.006 4.560 1.00 0.00 H new ATOM 273 N MET A 19 43.978 10.835 2.350 1.00 0.00 N ATOM 274 CA MET A 19 44.442 9.470 2.245 1.00 0.00 C ATOM 275 C MET A 19 43.439 8.518 2.786 1.00 0.00 C ATOM 276 O MET A 19 43.704 7.317 2.861 1.00 0.00 O ATOM 277 CB MET A 19 45.807 9.295 2.959 1.00 0.00 C ATOM 278 CG MET A 19 46.611 8.158 2.313 1.00 0.00 C ATOM 279 SD MET A 19 48.217 8.015 3.138 1.00 0.00 S ATOM 280 CE MET A 19 49.001 6.926 1.923 1.00 0.00 C ATOM 0 H MET A 19 43.702 11.271 1.470 1.00 0.00 H new ATOM 0 HA MET A 19 44.579 9.246 1.187 1.00 0.00 H new ATOM 0 HB2 MET A 19 46.374 10.225 2.906 1.00 0.00 H new ATOM 0 HB3 MET A 19 45.646 9.080 4.015 1.00 0.00 H new ATOM 0 HG2 MET A 19 46.063 7.219 2.393 1.00 0.00 H new ATOM 0 HG3 MET A 19 46.752 8.355 1.250 1.00 0.00 H new ATOM 0 HE1 MET A 19 50.021 6.704 2.238 1.00 0.00 H new ATOM 0 HE2 MET A 19 48.434 5.998 1.847 1.00 0.00 H new ATOM 0 HE3 MET A 19 49.021 7.420 0.951 1.00 0.00 H new ATOM 290 N ILE A 20 42.317 9.049 3.242 1.00 0.00 N ATOM 291 CA ILE A 20 41.323 8.211 3.881 1.00 0.00 C ATOM 292 C ILE A 20 42.001 7.619 5.112 1.00 0.00 C ATOM 293 O ILE A 20 41.358 7.031 5.982 1.00 0.00 O ATOM 294 CB ILE A 20 40.814 7.066 2.965 1.00 0.00 C ATOM 295 CG1 ILE A 20 40.452 7.613 1.564 1.00 0.00 C ATOM 296 CG2 ILE A 20 39.589 6.393 3.604 1.00 0.00 C ATOM 297 CD1 ILE A 20 39.099 8.341 1.579 1.00 0.00 C ATOM 0 H ILE A 20 42.076 10.038 3.183 1.00 0.00 H new ATOM 0 HA ILE A 20 40.445 8.809 4.126 1.00 0.00 H new ATOM 0 HB ILE A 20 41.608 6.328 2.852 1.00 0.00 H new ATOM 0 HG12 ILE A 20 41.231 8.297 1.226 1.00 0.00 H new ATOM 0 HG13 ILE A 20 40.417 6.791 0.849 1.00 0.00 H new ATOM 0 HG21 ILE A 20 39.236 5.590 2.957 1.00 0.00 H new ATOM 0 HG22 ILE A 20 39.865 5.982 4.575 1.00 0.00 H new ATOM 0 HG23 ILE A 20 38.796 7.129 3.734 1.00 0.00 H new ATOM 0 HD11 ILE A 20 38.875 8.713 0.579 1.00 0.00 H new ATOM 0 HD12 ILE A 20 38.317 7.649 1.893 1.00 0.00 H new ATOM 0 HD13 ILE A 20 39.144 9.178 2.276 1.00 0.00 H new ATOM 309 N GLN A 21 43.337 7.806 5.164 1.00 0.00 N ATOM 310 CA GLN A 21 44.154 7.320 6.273 1.00 0.00 C ATOM 311 C GLN A 21 44.710 8.509 7.048 1.00 0.00 C ATOM 312 O GLN A 21 45.364 8.340 8.077 1.00 0.00 O ATOM 313 CB GLN A 21 45.305 6.456 5.732 1.00 0.00 C ATOM 314 CG GLN A 21 45.956 5.658 6.869 1.00 0.00 C ATOM 315 CD GLN A 21 46.928 4.635 6.279 1.00 0.00 C ATOM 316 OE1 GLN A 21 46.532 3.549 5.906 1.00 0.00 O ATOM 317 NE2 GLN A 21 48.193 4.939 6.177 1.00 0.00 N ATOM 0 H GLN A 21 43.866 8.294 4.441 1.00 0.00 H new ATOM 0 HA GLN A 21 43.542 6.712 6.939 1.00 0.00 H new ATOM 0 HB2 GLN A 21 44.929 5.774 4.970 1.00 0.00 H new ATOM 0 HB3 GLN A 21 46.050 7.091 5.252 1.00 0.00 H new ATOM 0 HG2 GLN A 21 46.484 6.331 7.544 1.00 0.00 H new ATOM 0 HG3 GLN A 21 45.191 5.152 7.458 1.00 0.00 H new ATOM 0 HE21 GLN A 21 48.525 5.851 6.490 1.00 0.00 H new ATOM 0 HE22 GLN A 21 48.850 4.265 5.784 1.00 0.00 H new ATOM 326 N ASN A 22 44.421 9.725 6.562 1.00 0.00 N ATOM 327 CA ASN A 22 44.860 10.945 7.213 1.00 0.00 C ATOM 328 C ASN A 22 43.616 11.796 7.383 1.00 0.00 C ATOM 329 O ASN A 22 43.498 12.571 8.332 1.00 0.00 O ATOM 330 CB ASN A 22 45.933 11.659 6.343 1.00 0.00 C ATOM 331 CG ASN A 22 47.078 12.189 7.220 1.00 0.00 C ATOM 332 OD1 ASN A 22 47.894 11.428 7.701 1.00 0.00 O ATOM 333 ND2 ASN A 22 47.169 13.472 7.448 1.00 0.00 N ATOM 0 H ASN A 22 43.879 9.879 5.712 1.00 0.00 H new ATOM 0 HA ASN A 22 45.326 10.752 8.179 1.00 0.00 H new ATOM 0 HB2 ASN A 22 46.328 10.965 5.601 1.00 0.00 H new ATOM 0 HB3 ASN A 22 45.475 12.483 5.796 1.00 0.00 H new ATOM 0 HD21 ASN A 22 47.925 13.834 8.029 1.00 0.00 H new ATOM 0 HD22 ASN A 22 46.484 14.111 7.045 1.00 0.00 H new ATOM 340 N HIS A 23 42.670 11.622 6.446 1.00 0.00 N ATOM 341 CA HIS A 23 41.404 12.367 6.502 1.00 0.00 C ATOM 342 C HIS A 23 41.636 13.822 6.908 1.00 0.00 C ATOM 343 O HIS A 23 41.674 14.149 8.094 1.00 0.00 O ATOM 344 CB HIS A 23 40.442 11.703 7.496 1.00 0.00 C ATOM 345 CG HIS A 23 41.114 11.539 8.831 1.00 0.00 C ATOM 346 ND1 HIS A 23 41.056 12.515 9.813 1.00 0.00 N ATOM 347 CD2 HIS A 23 41.863 10.518 9.361 1.00 0.00 C ATOM 348 CE1 HIS A 23 41.751 12.065 10.874 1.00 0.00 C ATOM 349 NE2 HIS A 23 42.264 10.852 10.651 1.00 0.00 N ATOM 0 H HIS A 23 42.755 10.984 5.655 1.00 0.00 H new ATOM 0 HA HIS A 23 40.964 12.353 5.505 1.00 0.00 H new ATOM 0 HB2 HIS A 23 39.543 12.309 7.604 1.00 0.00 H new ATOM 0 HB3 HIS A 23 40.127 10.731 7.116 1.00 0.00 H new ATOM 0 HD1 HIS A 23 40.574 13.411 9.744 1.00 0.00 H new ATOM 0 HD2 HIS A 23 42.104 9.596 8.854 1.00 0.00 H new ATOM 0 HE1 HIS A 23 41.878 12.617 11.793 1.00 0.00 H new ATOM 357 N HIS A 24 41.790 14.690 5.913 1.00 0.00 N ATOM 358 CA HIS A 24 42.019 16.106 6.177 1.00 0.00 C ATOM 359 C HIS A 24 43.169 16.289 7.162 1.00 0.00 C ATOM 360 O HIS A 24 43.898 17.279 7.104 1.00 0.00 O ATOM 361 CB HIS A 24 40.751 16.745 6.744 1.00 0.00 C ATOM 362 CG HIS A 24 40.944 18.233 6.849 1.00 0.00 C ATOM 363 ND1 HIS A 24 42.079 18.867 6.368 1.00 0.00 N ATOM 364 CD2 HIS A 24 40.154 19.226 7.375 1.00 0.00 C ATOM 365 CE1 HIS A 24 41.942 20.183 6.612 1.00 0.00 C ATOM 366 NE2 HIS A 24 40.787 20.456 7.225 1.00 0.00 N ATOM 0 H HIS A 24 41.761 14.441 4.924 1.00 0.00 H new ATOM 0 HA HIS A 24 42.280 16.593 5.237 1.00 0.00 H new ATOM 0 HB2 HIS A 24 39.900 16.522 6.101 1.00 0.00 H new ATOM 0 HB3 HIS A 24 40.527 16.326 7.725 1.00 0.00 H new ATOM 0 HD1 HIS A 24 42.873 18.418 5.912 1.00 0.00 H new ATOM 0 HD2 HIS A 24 39.189 19.075 7.835 1.00 0.00 H new ATOM 0 HE1 HIS A 24 42.677 20.928 6.345 1.00 0.00 H new TER 374 HIS A 24