USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=4 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+ -167:sc= -0.0726 (180deg=-0.289) USER MOD Single : A 7 LYS NZ :NH3+ -151:sc= -0.0306 (180deg=-0.571) USER MOD Single : A 11 HIS : no HD1:sc= -0.346 X(o=-0.35,f=-0.45) USER MOD Single : A 17 HIS : no HD1:sc= -0.143 X(o=-0.14,f=-0.4) USER MOD Single : A 19 MET CE :methyl -165:sc= 0 (180deg=-0.283) USER MOD Single : A 21 GLN : amide:sc= -1.05 K(o=-1,f=-2.2!) USER MOD Single : A 22 ASN : amide:sc= -0.689 X(o=-0.69,f=-0.27) USER MOD Single : A 23 HIS : no HD1:sc= -0.303 X(o=-0.3,f=-0.3) USER MOD Single : A 24 HIS :FLIP no HD1:sc= -0.182 F(o=-0.77,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 56.126 2.185 7.258 1.00 0.00 N ATOM 2 CA PHE A 1 55.192 1.238 6.658 1.00 0.00 C ATOM 3 C PHE A 1 54.818 1.680 5.247 1.00 0.00 C ATOM 4 O PHE A 1 54.437 0.861 4.410 1.00 0.00 O ATOM 5 CB PHE A 1 53.929 1.138 7.518 1.00 0.00 C ATOM 6 CG PHE A 1 53.086 -0.029 7.052 1.00 0.00 C ATOM 7 CD1 PHE A 1 53.433 -1.345 7.435 1.00 0.00 C ATOM 8 CD2 PHE A 1 51.954 0.191 6.235 1.00 0.00 C ATOM 9 CE1 PHE A 1 52.651 -2.436 7.002 1.00 0.00 C ATOM 10 CE2 PHE A 1 51.171 -0.901 5.803 1.00 0.00 C ATOM 11 CZ PHE A 1 51.520 -2.215 6.187 1.00 0.00 C ATOM 0 H1 PHE A 1 56.540 1.768 8.116 1.00 0.00 H new ATOM 0 H2 PHE A 1 56.883 2.403 6.579 1.00 0.00 H new ATOM 0 H3 PHE A 1 55.622 3.060 7.507 1.00 0.00 H new ATOM 0 HA PHE A 1 55.673 0.261 6.605 1.00 0.00 H new ATOM 0 HB2 PHE A 1 54.200 1.008 8.566 1.00 0.00 H new ATOM 0 HB3 PHE A 1 53.356 2.063 7.449 1.00 0.00 H new ATOM 0 HD1 PHE A 1 54.298 -1.515 8.060 1.00 0.00 H new ATOM 0 HD2 PHE A 1 51.688 1.196 5.941 1.00 0.00 H new ATOM 0 HE1 PHE A 1 52.918 -3.441 7.294 1.00 0.00 H new ATOM 0 HE2 PHE A 1 50.306 -0.732 5.179 1.00 0.00 H new ATOM 0 HZ PHE A 1 50.921 -3.051 5.857 1.00 0.00 H new ATOM 23 N LEU A 2 54.931 2.979 4.989 1.00 0.00 N ATOM 24 CA LEU A 2 54.605 3.521 3.676 1.00 0.00 C ATOM 25 C LEU A 2 53.198 3.102 3.253 1.00 0.00 C ATOM 26 O LEU A 2 52.564 2.273 3.907 1.00 0.00 O ATOM 27 CB LEU A 2 55.627 3.035 2.640 1.00 0.00 C ATOM 28 CG LEU A 2 57.040 3.096 3.233 1.00 0.00 C ATOM 29 CD1 LEU A 2 58.056 2.721 2.151 1.00 0.00 C ATOM 30 CD2 LEU A 2 57.334 4.515 3.744 1.00 0.00 C ATOM 0 H LEU A 2 55.244 3.672 5.668 1.00 0.00 H new ATOM 0 HA LEU A 2 54.640 4.609 3.734 1.00 0.00 H new ATOM 0 HB2 LEU A 2 55.394 2.014 2.337 1.00 0.00 H new ATOM 0 HB3 LEU A 2 55.572 3.653 1.744 1.00 0.00 H new ATOM 0 HG LEU A 2 57.113 2.397 4.066 1.00 0.00 H new ATOM 0 HD11 LEU A 2 59.063 2.763 2.567 1.00 0.00 H new ATOM 0 HD12 LEU A 2 57.852 1.711 1.795 1.00 0.00 H new ATOM 0 HD13 LEU A 2 57.978 3.422 1.320 1.00 0.00 H new ATOM 0 HD21 LEU A 2 58.339 4.550 4.164 1.00 0.00 H new ATOM 0 HD22 LEU A 2 57.261 5.222 2.917 1.00 0.00 H new ATOM 0 HD23 LEU A 2 56.610 4.782 4.514 1.00 0.00 H new ATOM 42 N GLY A 3 52.718 3.683 2.159 1.00 0.00 N ATOM 43 CA GLY A 3 51.394 3.367 1.658 1.00 0.00 C ATOM 44 C GLY A 3 51.063 4.151 0.404 1.00 0.00 C ATOM 45 O GLY A 3 49.893 4.330 0.062 1.00 0.00 O ATOM 0 H GLY A 3 53.227 4.373 1.607 1.00 0.00 H new ATOM 0 HA2 GLY A 3 51.331 2.300 1.446 1.00 0.00 H new ATOM 0 HA3 GLY A 3 50.653 3.583 2.428 1.00 0.00 H new ATOM 49 N ALA A 4 52.098 4.622 -0.284 1.00 0.00 N ATOM 50 CA ALA A 4 51.906 5.391 -1.507 1.00 0.00 C ATOM 51 C ALA A 4 53.226 5.540 -2.256 1.00 0.00 C ATOM 52 O ALA A 4 53.250 5.943 -3.419 1.00 0.00 O ATOM 53 CB ALA A 4 51.345 6.764 -1.171 1.00 0.00 C ATOM 0 H ALA A 4 53.073 4.485 -0.017 1.00 0.00 H new ATOM 0 HA ALA A 4 51.200 4.860 -2.146 1.00 0.00 H new ATOM 0 HB1 ALA A 4 51.204 7.334 -2.089 1.00 0.00 H new ATOM 0 HB2 ALA A 4 50.387 6.651 -0.663 1.00 0.00 H new ATOM 0 HB3 ALA A 4 52.041 7.292 -0.520 1.00 0.00 H new ATOM 59 N LEU A 5 54.322 5.212 -1.580 1.00 0.00 N ATOM 60 CA LEU A 5 55.645 5.310 -2.188 1.00 0.00 C ATOM 61 C LEU A 5 55.902 6.733 -2.678 1.00 0.00 C ATOM 62 O LEU A 5 55.819 7.016 -3.873 1.00 0.00 O ATOM 63 CB LEU A 5 55.752 4.326 -3.363 1.00 0.00 C ATOM 64 CG LEU A 5 57.220 4.196 -3.837 1.00 0.00 C ATOM 65 CD1 LEU A 5 58.009 3.238 -2.923 1.00 0.00 C ATOM 66 CD2 LEU A 5 57.247 3.647 -5.270 1.00 0.00 C ATOM 0 H LEU A 5 54.322 4.878 -0.616 1.00 0.00 H new ATOM 0 HA LEU A 5 56.395 5.058 -1.438 1.00 0.00 H new ATOM 0 HB2 LEU A 5 55.374 3.349 -3.061 1.00 0.00 H new ATOM 0 HB3 LEU A 5 55.127 4.668 -4.188 1.00 0.00 H new ATOM 0 HG LEU A 5 57.682 5.183 -3.799 1.00 0.00 H new ATOM 0 HD11 LEU A 5 59.037 3.163 -3.276 1.00 0.00 H new ATOM 0 HD12 LEU A 5 58.003 3.621 -1.903 1.00 0.00 H new ATOM 0 HD13 LEU A 5 57.546 2.252 -2.943 1.00 0.00 H new ATOM 0 HD21 LEU A 5 58.280 3.555 -5.605 1.00 0.00 H new ATOM 0 HD22 LEU A 5 56.769 2.668 -5.293 1.00 0.00 H new ATOM 0 HD23 LEU A 5 56.711 4.328 -5.931 1.00 0.00 H new ATOM 78 N ILE A 6 56.217 7.625 -1.743 1.00 0.00 N ATOM 79 CA ILE A 6 56.489 9.020 -2.080 1.00 0.00 C ATOM 80 C ILE A 6 55.388 9.592 -2.935 1.00 0.00 C ATOM 81 O ILE A 6 54.213 9.425 -2.607 1.00 0.00 O ATOM 82 CB ILE A 6 57.863 9.185 -2.784 1.00 0.00 C ATOM 83 CG1 ILE A 6 58.844 8.148 -2.216 1.00 0.00 C ATOM 84 CG2 ILE A 6 58.416 10.603 -2.547 1.00 0.00 C ATOM 85 CD1 ILE A 6 60.242 8.367 -2.807 1.00 0.00 C ATOM 0 H ILE A 6 56.290 7.408 -0.749 1.00 0.00 H new ATOM 0 HA ILE A 6 56.527 9.576 -1.143 1.00 0.00 H new ATOM 0 HB ILE A 6 57.739 9.032 -3.856 1.00 0.00 H new ATOM 0 HG12 ILE A 6 58.883 8.229 -1.130 1.00 0.00 H new ATOM 0 HG13 ILE A 6 58.496 7.141 -2.448 1.00 0.00 H new ATOM 0 HG21 ILE A 6 59.380 10.706 -3.046 1.00 0.00 H new ATOM 0 HG22 ILE A 6 57.719 11.338 -2.950 1.00 0.00 H new ATOM 0 HG23 ILE A 6 58.541 10.771 -1.477 1.00 0.00 H new ATOM 0 HD11 ILE A 6 60.930 7.627 -2.398 1.00 0.00 H new ATOM 0 HD12 ILE A 6 60.199 8.263 -3.891 1.00 0.00 H new ATOM 0 HD13 ILE A 6 60.592 9.367 -2.552 1.00 0.00 H new ATOM 97 N LYS A 7 55.751 10.425 -3.927 1.00 0.00 N ATOM 98 CA LYS A 7 54.715 11.172 -4.646 1.00 0.00 C ATOM 99 C LYS A 7 53.973 11.868 -3.512 1.00 0.00 C ATOM 100 O LYS A 7 52.771 12.130 -3.521 1.00 0.00 O ATOM 101 CB LYS A 7 53.788 10.248 -5.452 1.00 0.00 C ATOM 102 CG LYS A 7 52.925 11.074 -6.435 1.00 0.00 C ATOM 103 CD LYS A 7 53.679 11.303 -7.753 1.00 0.00 C ATOM 104 CE LYS A 7 52.910 12.306 -8.614 1.00 0.00 C ATOM 105 NZ LYS A 7 51.485 11.880 -8.721 1.00 0.00 N ATOM 0 H LYS A 7 56.709 10.591 -4.236 1.00 0.00 H new ATOM 0 HA LYS A 7 55.117 11.858 -5.391 1.00 0.00 H new ATOM 0 HB2 LYS A 7 54.381 9.518 -6.003 1.00 0.00 H new ATOM 0 HB3 LYS A 7 53.143 9.688 -4.774 1.00 0.00 H new ATOM 0 HG2 LYS A 7 51.988 10.553 -6.631 1.00 0.00 H new ATOM 0 HG3 LYS A 7 52.668 12.033 -5.985 1.00 0.00 H new ATOM 0 HD2 LYS A 7 54.683 11.677 -7.550 1.00 0.00 H new ATOM 0 HD3 LYS A 7 53.792 10.360 -8.288 1.00 0.00 H new ATOM 0 HE2 LYS A 7 52.971 13.301 -8.174 1.00 0.00 H new ATOM 0 HE3 LYS A 7 53.358 12.368 -9.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 51.091 12.211 -9.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 51.429 10.842 -8.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 50.940 12.289 -7.935 1.00 0.00 H new ATOM 119 N GLY A 8 54.808 12.006 -2.489 1.00 0.00 N ATOM 120 CA GLY A 8 54.493 12.493 -1.187 1.00 0.00 C ATOM 121 C GLY A 8 53.087 12.134 -0.763 1.00 0.00 C ATOM 122 O GLY A 8 52.151 12.917 -0.923 1.00 0.00 O ATOM 0 H GLY A 8 55.793 11.756 -2.573 1.00 0.00 H new ATOM 0 HA2 GLY A 8 55.202 12.084 -0.467 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.610 13.577 -1.169 1.00 0.00 H new ATOM 126 N ALA A 9 52.953 10.930 -0.221 1.00 0.00 N ATOM 127 CA ALA A 9 51.663 10.437 0.232 1.00 0.00 C ATOM 128 C ALA A 9 50.655 10.452 -0.910 1.00 0.00 C ATOM 129 O ALA A 9 49.518 10.886 -0.737 1.00 0.00 O ATOM 130 CB ALA A 9 51.158 11.288 1.388 1.00 0.00 C ATOM 0 H ALA A 9 53.725 10.277 -0.085 1.00 0.00 H new ATOM 0 HA ALA A 9 51.783 9.409 0.573 1.00 0.00 H new ATOM 0 HB1 ALA A 9 50.191 10.912 1.721 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.869 11.241 2.212 1.00 0.00 H new ATOM 0 HB3 ALA A 9 51.051 12.322 1.059 1.00 0.00 H new ATOM 136 N ILE A 10 51.086 9.969 -2.075 1.00 0.00 N ATOM 137 CA ILE A 10 50.233 9.915 -3.268 1.00 0.00 C ATOM 138 C ILE A 10 50.105 11.316 -3.884 1.00 0.00 C ATOM 139 O ILE A 10 50.248 11.485 -5.095 1.00 0.00 O ATOM 140 CB ILE A 10 48.816 9.289 -2.938 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.517 8.092 -3.874 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.662 10.310 -3.045 1.00 0.00 C ATOM 143 CD1 ILE A 10 48.329 8.557 -5.333 1.00 0.00 C ATOM 0 H ILE A 10 52.028 9.606 -2.221 1.00 0.00 H new ATOM 0 HA ILE A 10 50.702 9.260 -4.002 1.00 0.00 H new ATOM 0 HB ILE A 10 48.870 8.956 -1.901 1.00 0.00 H new ATOM 0 HG12 ILE A 10 49.334 7.373 -3.821 1.00 0.00 H new ATOM 0 HG13 ILE A 10 47.618 7.578 -3.535 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.718 9.819 -2.807 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.833 11.127 -2.344 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.619 10.706 -4.060 1.00 0.00 H new ATOM 0 HD11 ILE A 10 48.121 7.694 -5.966 1.00 0.00 H new ATOM 0 HD12 ILE A 10 47.495 9.257 -5.387 1.00 0.00 H new ATOM 0 HD13 ILE A 10 49.238 9.049 -5.678 1.00 0.00 H new ATOM 155 N HIS A 11 49.839 12.309 -3.044 1.00 0.00 N ATOM 156 CA HIS A 11 49.696 13.681 -3.514 1.00 0.00 C ATOM 157 C HIS A 11 49.722 14.644 -2.333 1.00 0.00 C ATOM 158 O HIS A 11 49.717 15.863 -2.508 1.00 0.00 O ATOM 159 CB HIS A 11 48.380 13.838 -4.278 1.00 0.00 C ATOM 160 CG HIS A 11 48.265 15.242 -4.804 1.00 0.00 C ATOM 161 ND1 HIS A 11 47.354 16.152 -4.291 1.00 0.00 N ATOM 162 CD2 HIS A 11 48.940 15.907 -5.799 1.00 0.00 C ATOM 163 CE1 HIS A 11 47.502 17.302 -4.971 1.00 0.00 C ATOM 164 NE2 HIS A 11 48.455 17.208 -5.902 1.00 0.00 N ATOM 0 H HIS A 11 49.718 12.191 -2.038 1.00 0.00 H new ATOM 0 HA HIS A 11 50.527 13.912 -4.181 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.339 13.126 -5.102 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.538 13.615 -3.622 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.726 15.485 -6.408 1.00 0.00 H new ATOM 0 HE1 HIS A 11 46.921 18.194 -4.787 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.762 17.934 -6.550 1.00 0.00 H new ATOM 172 N GLY A 12 49.745 14.079 -1.124 1.00 0.00 N ATOM 173 CA GLY A 12 49.768 14.869 0.103 1.00 0.00 C ATOM 174 C GLY A 12 48.724 14.383 1.087 1.00 0.00 C ATOM 175 O GLY A 12 48.198 15.161 1.884 1.00 0.00 O ATOM 0 H GLY A 12 49.748 13.071 -0.971 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.756 14.809 0.558 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.589 15.918 -0.133 1.00 0.00 H new ATOM 179 N GLY A 13 48.420 13.090 1.026 1.00 0.00 N ATOM 180 CA GLY A 13 47.430 12.512 1.913 1.00 0.00 C ATOM 181 C GLY A 13 46.103 13.236 1.811 1.00 0.00 C ATOM 182 O GLY A 13 45.755 14.038 2.678 1.00 0.00 O ATOM 0 H GLY A 13 48.845 12.430 0.374 1.00 0.00 H new ATOM 0 HA2 GLY A 13 47.291 11.459 1.668 1.00 0.00 H new ATOM 0 HA3 GLY A 13 47.791 12.555 2.941 1.00 0.00 H new ATOM 186 N ARG A 14 45.363 12.960 0.740 1.00 0.00 N ATOM 187 CA ARG A 14 44.070 13.608 0.534 1.00 0.00 C ATOM 188 C ARG A 14 43.252 12.849 -0.513 1.00 0.00 C ATOM 189 O ARG A 14 42.104 12.478 -0.269 1.00 0.00 O ATOM 190 CB ARG A 14 44.298 15.069 0.089 1.00 0.00 C ATOM 191 CG ARG A 14 43.111 15.960 0.496 1.00 0.00 C ATOM 192 CD ARG A 14 41.829 15.501 -0.213 1.00 0.00 C ATOM 193 NE ARG A 14 40.850 16.625 -0.230 1.00 0.00 N ATOM 194 CZ ARG A 14 39.746 16.520 -0.917 1.00 0.00 C ATOM 195 NH1 ARG A 14 38.805 17.413 -0.780 1.00 0.00 N ATOM 196 NH2 ARG A 14 39.584 15.522 -1.742 1.00 0.00 N ATOM 0 H ARG A 14 45.632 12.301 0.010 1.00 0.00 H new ATOM 0 HA ARG A 14 43.510 13.601 1.469 1.00 0.00 H new ATOM 0 HB2 ARG A 14 45.215 15.451 0.538 1.00 0.00 H new ATOM 0 HB3 ARG A 14 44.432 15.107 -0.992 1.00 0.00 H new ATOM 0 HG2 ARG A 14 42.971 15.919 1.576 1.00 0.00 H new ATOM 0 HG3 ARG A 14 43.323 16.998 0.241 1.00 0.00 H new ATOM 0 HD2 ARG A 14 42.055 15.185 -1.231 1.00 0.00 H new ATOM 0 HD3 ARG A 14 41.403 14.639 0.301 1.00 0.00 H new ATOM 0 HE ARG A 14 41.044 17.477 0.296 1.00 0.00 H new ATOM 0 HH11 ARG A 14 38.932 18.193 -0.136 1.00 0.00 H new ATOM 0 HH12 ARG A 14 37.942 17.331 -1.317 1.00 0.00 H new ATOM 0 HH21 ARG A 14 40.320 14.824 -1.849 1.00 0.00 H new ATOM 0 HH22 ARG A 14 38.721 15.439 -2.279 1.00 0.00 H new ATOM 210 N PHE A 15 43.850 12.623 -1.681 1.00 0.00 N ATOM 211 CA PHE A 15 43.162 11.911 -2.756 1.00 0.00 C ATOM 212 C PHE A 15 42.527 10.624 -2.224 1.00 0.00 C ATOM 213 O PHE A 15 41.474 10.197 -2.698 1.00 0.00 O ATOM 214 CB PHE A 15 44.154 11.589 -3.888 1.00 0.00 C ATOM 215 CG PHE A 15 43.409 11.369 -5.193 1.00 0.00 C ATOM 216 CD1 PHE A 15 43.351 10.082 -5.776 1.00 0.00 C ATOM 217 CD2 PHE A 15 42.775 12.458 -5.828 1.00 0.00 C ATOM 218 CE1 PHE A 15 42.659 9.889 -6.991 1.00 0.00 C ATOM 219 CE2 PHE A 15 42.082 12.264 -7.042 1.00 0.00 C ATOM 220 CZ PHE A 15 42.024 10.979 -7.624 1.00 0.00 C ATOM 0 H PHE A 15 44.800 12.919 -1.906 1.00 0.00 H new ATOM 0 HA PHE A 15 42.370 12.548 -3.149 1.00 0.00 H new ATOM 0 HB2 PHE A 15 44.866 12.407 -4.001 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.729 10.698 -3.635 1.00 0.00 H new ATOM 0 HD1 PHE A 15 43.836 9.247 -5.292 1.00 0.00 H new ATOM 0 HD2 PHE A 15 42.820 13.442 -5.384 1.00 0.00 H new ATOM 0 HE1 PHE A 15 42.615 8.906 -7.437 1.00 0.00 H new ATOM 0 HE2 PHE A 15 41.596 13.098 -7.526 1.00 0.00 H new ATOM 0 HZ PHE A 15 41.494 10.830 -8.553 1.00 0.00 H new ATOM 230 N ILE A 16 43.173 10.021 -1.228 1.00 0.00 N ATOM 231 CA ILE A 16 42.668 8.790 -0.617 1.00 0.00 C ATOM 232 C ILE A 16 43.158 8.685 0.826 1.00 0.00 C ATOM 233 O ILE A 16 43.860 7.747 1.201 1.00 0.00 O ATOM 234 CB ILE A 16 43.122 7.541 -1.404 1.00 0.00 C ATOM 235 CG1 ILE A 16 44.637 7.613 -1.666 1.00 0.00 C ATOM 236 CG2 ILE A 16 42.382 7.477 -2.746 1.00 0.00 C ATOM 237 CD1 ILE A 16 45.122 6.320 -2.339 1.00 0.00 C ATOM 0 H ILE A 16 44.046 10.363 -0.826 1.00 0.00 H new ATOM 0 HA ILE A 16 41.579 8.832 -0.637 1.00 0.00 H new ATOM 0 HB ILE A 16 42.895 6.651 -0.818 1.00 0.00 H new ATOM 0 HG12 ILE A 16 44.863 8.469 -2.302 1.00 0.00 H new ATOM 0 HG13 ILE A 16 45.169 7.764 -0.727 1.00 0.00 H new ATOM 0 HG21 ILE A 16 42.705 6.594 -3.298 1.00 0.00 H new ATOM 0 HG22 ILE A 16 41.308 7.420 -2.567 1.00 0.00 H new ATOM 0 HG23 ILE A 16 42.606 8.371 -3.328 1.00 0.00 H new ATOM 0 HD11 ILE A 16 46.195 6.384 -2.519 1.00 0.00 H new ATOM 0 HD12 ILE A 16 44.913 5.471 -1.688 1.00 0.00 H new ATOM 0 HD13 ILE A 16 44.602 6.187 -3.288 1.00 0.00 H new ATOM 249 N HIS A 17 42.768 9.664 1.627 1.00 0.00 N ATOM 250 CA HIS A 17 43.153 9.708 3.033 1.00 0.00 C ATOM 251 C HIS A 17 42.323 10.766 3.740 1.00 0.00 C ATOM 252 O HIS A 17 42.229 10.797 4.967 1.00 0.00 O ATOM 253 CB HIS A 17 44.641 10.045 3.158 1.00 0.00 C ATOM 254 CG HIS A 17 45.034 10.075 4.610 1.00 0.00 C ATOM 255 ND1 HIS A 17 45.122 11.259 5.325 1.00 0.00 N ATOM 256 CD2 HIS A 17 45.368 9.077 5.491 1.00 0.00 C ATOM 257 CE1 HIS A 17 45.497 10.948 6.578 1.00 0.00 C ATOM 258 NE2 HIS A 17 45.661 9.631 6.734 1.00 0.00 N ATOM 0 H HIS A 17 42.182 10.443 1.328 1.00 0.00 H new ATOM 0 HA HIS A 17 42.975 8.735 3.491 1.00 0.00 H new ATOM 0 HB2 HIS A 17 45.237 9.304 2.625 1.00 0.00 H new ATOM 0 HB3 HIS A 17 44.845 11.011 2.696 1.00 0.00 H new ATOM 0 HD2 HIS A 17 45.399 8.023 5.256 1.00 0.00 H new ATOM 0 HE1 HIS A 17 45.647 11.674 7.363 1.00 0.00 H new ATOM 0 HE2 HIS A 17 45.941 9.138 7.582 1.00 0.00 H new ATOM 266 N GLY A 18 41.706 11.622 2.930 1.00 0.00 N ATOM 267 CA GLY A 18 40.851 12.689 3.421 1.00 0.00 C ATOM 268 C GLY A 18 39.679 12.882 2.481 1.00 0.00 C ATOM 269 O GLY A 18 39.404 13.995 2.033 1.00 0.00 O ATOM 0 H GLY A 18 41.787 11.592 1.914 1.00 0.00 H new ATOM 0 HA2 GLY A 18 40.491 12.448 4.421 1.00 0.00 H new ATOM 0 HA3 GLY A 18 41.420 13.615 3.502 1.00 0.00 H new ATOM 273 N MET A 19 39.015 11.765 2.170 1.00 0.00 N ATOM 274 CA MET A 19 37.871 11.746 1.248 1.00 0.00 C ATOM 275 C MET A 19 37.294 10.352 1.211 1.00 0.00 C ATOM 276 O MET A 19 36.196 10.108 1.690 1.00 0.00 O ATOM 277 CB MET A 19 38.374 12.100 -0.086 1.00 0.00 C ATOM 278 CG MET A 19 37.241 12.117 -1.116 1.00 0.00 C ATOM 279 SD MET A 19 37.860 12.776 -2.685 1.00 0.00 S ATOM 280 CE MET A 19 38.388 11.203 -3.412 1.00 0.00 C ATOM 0 H MET A 19 39.253 10.848 2.549 1.00 0.00 H new ATOM 0 HA MET A 19 37.099 12.446 1.567 1.00 0.00 H new ATOM 0 HB2 MET A 19 38.851 13.079 -0.050 1.00 0.00 H new ATOM 0 HB3 MET A 19 39.137 11.384 -0.392 1.00 0.00 H new ATOM 0 HG2 MET A 19 36.852 11.109 -1.261 1.00 0.00 H new ATOM 0 HG3 MET A 19 36.415 12.728 -0.753 1.00 0.00 H new ATOM 0 HE1 MET A 19 39.039 11.397 -4.265 1.00 0.00 H new ATOM 0 HE2 MET A 19 38.930 10.621 -2.666 1.00 0.00 H new ATOM 0 HE3 MET A 19 37.513 10.643 -3.743 1.00 0.00 H new ATOM 290 N ILE A 20 38.105 9.390 0.764 1.00 0.00 N ATOM 291 CA ILE A 20 37.660 8.013 0.860 1.00 0.00 C ATOM 292 C ILE A 20 37.640 7.746 2.357 1.00 0.00 C ATOM 293 O ILE A 20 37.151 6.727 2.847 1.00 0.00 O ATOM 294 CB ILE A 20 38.611 7.033 0.140 1.00 0.00 C ATOM 295 CG1 ILE A 20 38.782 7.459 -1.341 1.00 0.00 C ATOM 296 CG2 ILE A 20 38.053 5.600 0.239 1.00 0.00 C ATOM 297 CD1 ILE A 20 37.431 7.796 -1.995 1.00 0.00 C ATOM 0 H ILE A 20 39.027 9.534 0.353 1.00 0.00 H new ATOM 0 HA ILE A 20 36.693 7.865 0.380 1.00 0.00 H new ATOM 0 HB ILE A 20 39.590 7.056 0.619 1.00 0.00 H new ATOM 0 HG12 ILE A 20 39.440 8.326 -1.397 1.00 0.00 H new ATOM 0 HG13 ILE A 20 39.266 6.656 -1.897 1.00 0.00 H new ATOM 0 HG21 ILE A 20 38.727 4.911 -0.270 1.00 0.00 H new ATOM 0 HG22 ILE A 20 37.967 5.315 1.287 1.00 0.00 H new ATOM 0 HG23 ILE A 20 37.070 5.559 -0.230 1.00 0.00 H new ATOM 0 HD11 ILE A 20 37.592 8.090 -3.032 1.00 0.00 H new ATOM 0 HD12 ILE A 20 36.783 6.920 -1.963 1.00 0.00 H new ATOM 0 HD13 ILE A 20 36.960 8.617 -1.454 1.00 0.00 H new ATOM 309 N GLN A 21 38.136 8.779 3.061 1.00 0.00 N ATOM 310 CA GLN A 21 38.175 8.853 4.491 1.00 0.00 C ATOM 311 C GLN A 21 37.375 10.094 4.904 1.00 0.00 C ATOM 312 O GLN A 21 36.847 10.126 6.016 1.00 0.00 O ATOM 313 CB GLN A 21 39.622 8.970 4.982 1.00 0.00 C ATOM 314 CG GLN A 21 39.668 8.766 6.498 1.00 0.00 C ATOM 315 CD GLN A 21 41.093 8.997 7.003 1.00 0.00 C ATOM 316 OE1 GLN A 21 41.488 10.120 7.249 1.00 0.00 O ATOM 317 NE2 GLN A 21 41.886 7.976 7.169 1.00 0.00 N ATOM 0 H GLN A 21 38.530 9.605 2.611 1.00 0.00 H new ATOM 0 HA GLN A 21 37.748 7.952 4.932 1.00 0.00 H new ATOM 0 HB2 GLN A 21 40.246 8.227 4.486 1.00 0.00 H new ATOM 0 HB3 GLN A 21 40.026 9.949 4.724 1.00 0.00 H new ATOM 0 HG2 GLN A 21 38.981 9.455 6.989 1.00 0.00 H new ATOM 0 HG3 GLN A 21 39.341 7.757 6.750 1.00 0.00 H new ATOM 0 HE21 GLN A 21 41.554 7.034 6.963 1.00 0.00 H new ATOM 0 HE22 GLN A 21 42.838 8.119 7.505 1.00 0.00 H new ATOM 326 N ASN A 22 37.263 11.135 4.004 1.00 0.00 N ATOM 327 CA ASN A 22 36.477 12.348 4.373 1.00 0.00 C ATOM 328 C ASN A 22 35.282 12.562 3.437 1.00 0.00 C ATOM 329 O ASN A 22 34.863 13.697 3.213 1.00 0.00 O ATOM 330 CB ASN A 22 37.370 13.604 4.350 1.00 0.00 C ATOM 331 CG ASN A 22 36.758 14.703 5.229 1.00 0.00 C ATOM 332 OD1 ASN A 22 36.963 14.724 6.427 1.00 0.00 O ATOM 333 ND2 ASN A 22 36.010 15.620 4.680 1.00 0.00 N ATOM 0 H ASN A 22 37.684 11.153 3.075 1.00 0.00 H new ATOM 0 HA ASN A 22 36.099 12.185 5.382 1.00 0.00 H new ATOM 0 HB2 ASN A 22 38.369 13.356 4.708 1.00 0.00 H new ATOM 0 HB3 ASN A 22 37.478 13.964 3.327 1.00 0.00 H new ATOM 0 HD21 ASN A 22 35.598 16.354 5.256 1.00 0.00 H new ATOM 0 HD22 ASN A 22 35.838 15.603 3.675 1.00 0.00 H new ATOM 340 N HIS A 23 34.739 11.478 2.893 1.00 0.00 N ATOM 341 CA HIS A 23 33.599 11.582 1.987 1.00 0.00 C ATOM 342 C HIS A 23 32.946 10.218 1.790 1.00 0.00 C ATOM 343 O HIS A 23 33.590 9.182 1.945 1.00 0.00 O ATOM 344 CB HIS A 23 34.056 12.132 0.635 1.00 0.00 C ATOM 345 CG HIS A 23 32.855 12.424 -0.223 1.00 0.00 C ATOM 346 ND1 HIS A 23 32.535 11.655 -1.331 1.00 0.00 N ATOM 347 CD2 HIS A 23 31.889 13.396 -0.147 1.00 0.00 C ATOM 348 CE1 HIS A 23 31.418 12.172 -1.873 1.00 0.00 C ATOM 349 NE2 HIS A 23 30.982 13.235 -1.192 1.00 0.00 N ATOM 0 H HIS A 23 35.065 10.526 3.061 1.00 0.00 H new ATOM 0 HA HIS A 23 32.869 12.261 2.427 1.00 0.00 H new ATOM 0 HB2 HIS A 23 34.642 13.040 0.780 1.00 0.00 H new ATOM 0 HB3 HIS A 23 34.704 11.410 0.138 1.00 0.00 H new ATOM 0 HD2 HIS A 23 31.840 14.167 0.607 1.00 0.00 H new ATOM 0 HE1 HIS A 23 30.932 11.776 -2.752 1.00 0.00 H new ATOM 0 HE2 HIS A 23 30.161 13.806 -1.394 1.00 0.00 H new ATOM 357 N HIS A 24 31.662 10.228 1.445 1.00 0.00 N ATOM 358 CA HIS A 24 30.930 8.985 1.226 1.00 0.00 C ATOM 359 C HIS A 24 31.451 8.268 -0.015 1.00 0.00 C ATOM 360 O HIS A 24 32.604 8.444 -0.408 1.00 0.00 O ATOM 361 CB HIS A 24 29.439 9.279 1.061 1.00 0.00 C ATOM 362 CG HIS A 24 28.893 9.843 2.345 1.00 0.00 C ATOM 363 ND1 HIS A 24 29.337 10.850 3.166 1.00 0.00 N flip ATOM 364 CD2 HIS A 24 27.735 9.358 2.932 1.00 0.00 C flip ATOM 365 CE1 HIS A 24 28.470 10.990 4.245 1.00 0.00 C flip ATOM 366 NE2 HIS A 24 27.523 10.067 4.055 1.00 0.00 N flip ATOM 0 H HIS A 24 31.111 11.076 1.312 1.00 0.00 H new ATOM 0 HA HIS A 24 31.078 8.340 2.092 1.00 0.00 H new ATOM 0 HB2 HIS A 24 29.285 9.987 0.246 1.00 0.00 H new ATOM 0 HB3 HIS A 24 28.905 8.367 0.796 1.00 0.00 H new ATOM 0 HD2 HIS A 24 27.116 8.557 2.556 1.00 0.00 H new ATOM 0 HE1 HIS A 24 28.546 11.694 5.061 1.00 0.00 H new ATOM 0 HE2 HIS A 24 26.735 9.918 4.685 1.00 0.00 H new TER 374 HIS A 24