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+ -171:sc= 0.118 (180deg=-0.0163) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.996 K(o=-1,f=-2.1!) USER MOD Single : A 17 HIS : no HD1:sc= -2.79 K(o=-2.8,f=-3.4!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.26 X(o=-0.26,f=-0.22) USER MOD Single : A 22 ASN :FLIP amide:sc= 0.686 F(o=-0.27,f=0.69) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 24 HIS : no HD1:sc= -0.43 X(o=-0.43,f=-0.58) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 59.863 6.493 7.773 1.00 0.00 N ATOM 2 CA PHE A 1 60.758 5.459 7.264 1.00 0.00 C ATOM 3 C PHE A 1 60.255 4.926 5.926 1.00 0.00 C ATOM 4 O PHE A 1 60.784 3.949 5.398 1.00 0.00 O ATOM 5 CB PHE A 1 60.852 4.310 8.269 1.00 0.00 C ATOM 6 CG PHE A 1 59.461 3.843 8.633 1.00 0.00 C ATOM 7 CD1 PHE A 1 58.806 2.888 7.826 1.00 0.00 C ATOM 8 CD2 PHE A 1 58.817 4.362 9.778 1.00 0.00 C ATOM 9 CE1 PHE A 1 57.506 2.451 8.164 1.00 0.00 C ATOM 10 CE2 PHE A 1 57.518 3.925 10.115 1.00 0.00 C ATOM 11 CZ PHE A 1 56.862 2.970 9.309 1.00 0.00 C ATOM 0 H1 PHE A 1 60.296 6.950 8.601 1.00 0.00 H new ATOM 0 H2 PHE A 1 59.697 7.204 7.032 1.00 0.00 H new ATOM 0 H3 PHE A 1 58.957 6.063 8.049 1.00 0.00 H new ATOM 0 HA PHE A 1 61.745 5.898 7.120 1.00 0.00 H new ATOM 0 HB2 PHE A 1 61.424 3.486 7.843 1.00 0.00 H new ATOM 0 HB3 PHE A 1 61.383 4.637 9.163 1.00 0.00 H new ATOM 0 HD1 PHE A 1 59.299 2.492 6.950 1.00 0.00 H new ATOM 0 HD2 PHE A 1 59.318 5.093 10.395 1.00 0.00 H new ATOM 0 HE1 PHE A 1 57.004 1.720 7.547 1.00 0.00 H new ATOM 0 HE2 PHE A 1 57.025 4.322 10.990 1.00 0.00 H new ATOM 0 HZ PHE A 1 55.868 2.636 9.568 1.00 0.00 H new ATOM 23 N LEU A 2 59.230 5.576 5.383 1.00 0.00 N ATOM 24 CA LEU A 2 58.664 5.158 4.105 1.00 0.00 C ATOM 25 C LEU A 2 59.662 5.415 2.978 1.00 0.00 C ATOM 26 O LEU A 2 60.674 6.088 3.172 1.00 0.00 O ATOM 27 CB LEU A 2 57.358 5.926 3.837 1.00 0.00 C ATOM 28 CG LEU A 2 56.209 5.332 4.666 1.00 0.00 C ATOM 29 CD1 LEU A 2 56.602 5.277 6.150 1.00 0.00 C ATOM 30 CD2 LEU A 2 54.964 6.208 4.496 1.00 0.00 C ATOM 0 H LEU A 2 58.778 6.388 5.804 1.00 0.00 H new ATOM 0 HA LEU A 2 58.448 4.090 4.145 1.00 0.00 H new ATOM 0 HB2 LEU A 2 57.489 6.979 4.087 1.00 0.00 H new ATOM 0 HB3 LEU A 2 57.112 5.879 2.776 1.00 0.00 H new ATOM 0 HG LEU A 2 56.000 4.320 4.320 1.00 0.00 H new ATOM 0 HD11 LEU A 2 55.781 4.854 6.729 1.00 0.00 H new ATOM 0 HD12 LEU A 2 57.488 4.653 6.269 1.00 0.00 H new ATOM 0 HD13 LEU A 2 56.817 6.284 6.507 1.00 0.00 H new ATOM 0 HD21 LEU A 2 54.144 5.792 5.082 1.00 0.00 H new ATOM 0 HD22 LEU A 2 55.181 7.219 4.841 1.00 0.00 H new ATOM 0 HD23 LEU A 2 54.680 6.237 3.444 1.00 0.00 H new ATOM 42 N GLY A 3 59.366 4.873 1.801 1.00 0.00 N ATOM 43 CA GLY A 3 60.238 5.048 0.654 1.00 0.00 C ATOM 44 C GLY A 3 59.803 4.195 -0.521 1.00 0.00 C ATOM 45 O GLY A 3 60.506 3.266 -0.922 1.00 0.00 O ATOM 0 H GLY A 3 58.533 4.313 1.621 1.00 0.00 H new ATOM 0 HA2 GLY A 3 60.244 6.097 0.359 1.00 0.00 H new ATOM 0 HA3 GLY A 3 61.260 4.790 0.932 1.00 0.00 H new ATOM 49 N ALA A 4 58.635 4.510 -1.075 1.00 0.00 N ATOM 50 CA ALA A 4 58.107 3.763 -2.213 1.00 0.00 C ATOM 51 C ALA A 4 57.045 4.580 -2.942 1.00 0.00 C ATOM 52 O ALA A 4 57.243 4.995 -4.083 1.00 0.00 O ATOM 53 CB ALA A 4 57.510 2.449 -1.733 1.00 0.00 C ATOM 0 H ALA A 4 58.039 5.274 -0.756 1.00 0.00 H new ATOM 0 HA ALA A 4 58.923 3.557 -2.906 1.00 0.00 H new ATOM 0 HB1 ALA A 4 57.117 1.895 -2.586 1.00 0.00 H new ATOM 0 HB2 ALA A 4 58.281 1.857 -1.240 1.00 0.00 H new ATOM 0 HB3 ALA A 4 56.703 2.652 -1.029 1.00 0.00 H new ATOM 59 N LEU A 5 55.920 4.811 -2.273 1.00 0.00 N ATOM 60 CA LEU A 5 54.837 5.584 -2.870 1.00 0.00 C ATOM 61 C LEU A 5 55.258 7.043 -3.033 1.00 0.00 C ATOM 62 O LEU A 5 55.330 7.557 -4.149 1.00 0.00 O ATOM 63 CB LEU A 5 53.579 5.497 -1.991 1.00 0.00 C ATOM 64 CG LEU A 5 53.382 4.060 -1.492 1.00 0.00 C ATOM 65 CD1 LEU A 5 52.050 3.966 -0.743 1.00 0.00 C ATOM 66 CD2 LEU A 5 53.370 3.087 -2.681 1.00 0.00 C ATOM 0 H LEU A 5 55.735 4.478 -1.327 1.00 0.00 H new ATOM 0 HA LEU A 5 54.612 5.170 -3.853 1.00 0.00 H new ATOM 0 HB2 LEU A 5 53.671 6.175 -1.143 1.00 0.00 H new ATOM 0 HB3 LEU A 5 52.706 5.815 -2.560 1.00 0.00 H new ATOM 0 HG LEU A 5 54.202 3.795 -0.825 1.00 0.00 H new ATOM 0 HD11 LEU A 5 51.905 2.946 -0.386 1.00 0.00 H new ATOM 0 HD12 LEU A 5 52.061 4.650 0.106 1.00 0.00 H new ATOM 0 HD13 LEU A 5 51.235 4.235 -1.415 1.00 0.00 H new ATOM 0 HD21 LEU A 5 53.230 2.069 -2.317 1.00 0.00 H new ATOM 0 HD22 LEU A 5 52.554 3.347 -3.356 1.00 0.00 H new ATOM 0 HD23 LEU A 5 54.318 3.154 -3.215 1.00 0.00 H new ATOM 78 N ILE A 6 55.536 7.700 -1.911 1.00 0.00 N ATOM 79 CA ILE A 6 55.954 9.101 -1.934 1.00 0.00 C ATOM 80 C ILE A 6 55.027 9.926 -2.789 1.00 0.00 C ATOM 81 O ILE A 6 53.809 9.797 -2.669 1.00 0.00 O ATOM 82 CB ILE A 6 57.421 9.256 -2.422 1.00 0.00 C ATOM 83 CG1 ILE A 6 58.235 8.033 -1.974 1.00 0.00 C ATOM 84 CG2 ILE A 6 58.047 10.536 -1.835 1.00 0.00 C ATOM 85 CD1 ILE A 6 59.701 8.205 -2.384 1.00 0.00 C ATOM 0 H ILE A 6 55.480 7.289 -0.979 1.00 0.00 H new ATOM 0 HA ILE A 6 55.903 9.469 -0.909 1.00 0.00 H new ATOM 0 HB ILE A 6 57.430 9.328 -3.510 1.00 0.00 H new ATOM 0 HG12 ILE A 6 58.162 7.913 -0.893 1.00 0.00 H new ATOM 0 HG13 ILE A 6 57.826 7.128 -2.424 1.00 0.00 H new ATOM 0 HG21 ILE A 6 59.075 10.632 -2.185 1.00 0.00 H new ATOM 0 HG22 ILE A 6 57.471 11.404 -2.158 1.00 0.00 H new ATOM 0 HG23 ILE A 6 58.038 10.479 -0.747 1.00 0.00 H new ATOM 0 HD11 ILE A 6 60.273 7.334 -2.063 1.00 0.00 H new ATOM 0 HD12 ILE A 6 59.767 8.303 -3.468 1.00 0.00 H new ATOM 0 HD13 ILE A 6 60.108 9.100 -1.913 1.00 0.00 H new ATOM 97 N LYS A 7 55.585 10.909 -3.524 1.00 0.00 N ATOM 98 CA LYS A 7 54.717 11.873 -4.206 1.00 0.00 C ATOM 99 C LYS A 7 53.833 12.374 -3.073 1.00 0.00 C ATOM 100 O LYS A 7 52.661 12.727 -3.204 1.00 0.00 O ATOM 101 CB LYS A 7 53.895 11.223 -5.324 1.00 0.00 C ATOM 102 CG LYS A 7 54.842 10.659 -6.386 1.00 0.00 C ATOM 103 CD LYS A 7 54.050 9.827 -7.404 1.00 0.00 C ATOM 104 CE LYS A 7 53.072 10.721 -8.181 1.00 0.00 C ATOM 105 NZ LYS A 7 52.687 10.043 -9.451 1.00 0.00 N ATOM 0 H LYS A 7 56.587 11.049 -3.654 1.00 0.00 H new ATOM 0 HA LYS A 7 55.269 12.665 -4.711 1.00 0.00 H new ATOM 0 HB2 LYS A 7 53.271 10.427 -4.917 1.00 0.00 H new ATOM 0 HB3 LYS A 7 53.224 11.956 -5.771 1.00 0.00 H new ATOM 0 HG2 LYS A 7 55.360 11.473 -6.893 1.00 0.00 H new ATOM 0 HG3 LYS A 7 55.605 10.041 -5.914 1.00 0.00 H new ATOM 0 HD2 LYS A 7 54.736 9.339 -8.097 1.00 0.00 H new ATOM 0 HD3 LYS A 7 53.501 9.038 -6.890 1.00 0.00 H new ATOM 0 HE2 LYS A 7 52.186 10.920 -7.578 1.00 0.00 H new ATOM 0 HE3 LYS A 7 53.534 11.685 -8.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 52.025 10.646 -9.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 53.537 9.875 -10.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 52.230 9.134 -9.235 1.00 0.00 H new ATOM 119 N GLY A 8 54.498 12.229 -1.932 1.00 0.00 N ATOM 120 CA GLY A 8 53.999 12.458 -0.618 1.00 0.00 C ATOM 121 C GLY A 8 52.534 12.104 -0.489 1.00 0.00 C ATOM 122 O GLY A 8 51.654 12.950 -0.652 1.00 0.00 O ATOM 0 H GLY A 8 55.472 11.925 -1.922 1.00 0.00 H new ATOM 0 HA2 GLY A 8 54.577 11.870 0.095 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.141 13.506 -0.356 1.00 0.00 H new ATOM 126 N ALA A 9 52.286 10.832 -0.198 1.00 0.00 N ATOM 127 CA ALA A 9 50.929 10.333 -0.045 1.00 0.00 C ATOM 128 C ALA A 9 50.131 10.550 -1.328 1.00 0.00 C ATOM 129 O ALA A 9 49.004 11.038 -1.290 1.00 0.00 O ATOM 130 CB ALA A 9 50.246 11.032 1.121 1.00 0.00 C ATOM 0 H ALA A 9 53.011 10.127 -0.063 1.00 0.00 H new ATOM 0 HA ALA A 9 50.972 9.263 0.158 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.230 10.652 1.228 1.00 0.00 H new ATOM 0 HB2 ALA A 9 50.804 10.840 2.038 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.214 12.105 0.934 1.00 0.00 H new ATOM 136 N ILE A 10 50.731 10.178 -2.457 1.00 0.00 N ATOM 137 CA ILE A 10 50.092 10.324 -3.768 1.00 0.00 C ATOM 138 C ILE A 10 50.132 11.794 -4.208 1.00 0.00 C ATOM 139 O ILE A 10 50.363 12.095 -5.379 1.00 0.00 O ATOM 140 CB ILE A 10 48.611 9.758 -3.754 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.424 8.750 -4.908 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.549 10.867 -3.890 1.00 0.00 C ATOM 143 CD1 ILE A 10 47.018 8.126 -4.860 1.00 0.00 C ATOM 0 H ILE A 10 51.665 9.770 -2.492 1.00 0.00 H new ATOM 0 HA ILE A 10 50.649 9.733 -4.495 1.00 0.00 H new ATOM 0 HB ILE A 10 48.469 9.274 -2.788 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.572 9.252 -5.864 1.00 0.00 H new ATOM 0 HG13 ILE A 10 49.178 7.966 -4.839 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.554 10.422 -3.874 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.646 11.568 -3.061 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.695 11.397 -4.831 1.00 0.00 H new ATOM 0 HD11 ILE A 10 46.906 7.418 -5.681 1.00 0.00 H new ATOM 0 HD12 ILE A 10 46.883 7.606 -3.912 1.00 0.00 H new ATOM 0 HD13 ILE A 10 46.268 8.911 -4.953 1.00 0.00 H new ATOM 155 N HIS A 11 49.908 12.690 -3.254 1.00 0.00 N ATOM 156 CA HIS A 11 49.913 14.124 -3.523 1.00 0.00 C ATOM 157 C HIS A 11 49.725 14.880 -2.214 1.00 0.00 C ATOM 158 O HIS A 11 49.798 16.108 -2.171 1.00 0.00 O ATOM 159 CB HIS A 11 48.781 14.486 -4.491 1.00 0.00 C ATOM 160 CG HIS A 11 48.775 15.970 -4.732 1.00 0.00 C ATOM 161 ND1 HIS A 11 47.991 16.837 -3.987 1.00 0.00 N ATOM 162 CD2 HIS A 11 49.453 16.756 -5.631 1.00 0.00 C ATOM 163 CE1 HIS A 11 48.214 18.082 -4.448 1.00 0.00 C ATOM 164 NE2 HIS A 11 49.096 18.089 -5.451 1.00 0.00 N ATOM 0 H HIS A 11 49.720 12.447 -2.281 1.00 0.00 H new ATOM 0 HA HIS A 11 50.865 14.399 -3.977 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.912 13.955 -5.434 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.822 14.171 -4.079 1.00 0.00 H new ATOM 0 HD2 HIS A 11 50.157 16.395 -6.366 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.738 18.968 -4.055 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.435 18.897 -5.973 1.00 0.00 H new ATOM 172 N GLY A 12 49.468 14.121 -1.147 1.00 0.00 N ATOM 173 CA GLY A 12 49.250 14.684 0.179 1.00 0.00 C ATOM 174 C GLY A 12 47.985 14.129 0.800 1.00 0.00 C ATOM 175 O GLY A 12 47.411 14.727 1.711 1.00 0.00 O ATOM 0 H GLY A 12 49.406 13.103 -1.181 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.103 14.459 0.819 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.180 15.770 0.111 1.00 0.00 H new ATOM 179 N GLY A 13 47.544 12.980 0.294 1.00 0.00 N ATOM 180 CA GLY A 13 46.337 12.352 0.793 1.00 0.00 C ATOM 181 C GLY A 13 45.123 13.222 0.557 1.00 0.00 C ATOM 182 O GLY A 13 44.593 13.831 1.487 1.00 0.00 O ATOM 0 H GLY A 13 48.007 12.471 -0.459 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.197 11.389 0.302 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.443 12.154 1.860 1.00 0.00 H new ATOM 186 N ARG A 14 44.684 13.286 -0.696 1.00 0.00 N ATOM 187 CA ARG A 14 43.522 14.102 -1.044 1.00 0.00 C ATOM 188 C ARG A 14 42.976 13.702 -2.411 1.00 0.00 C ATOM 189 O ARG A 14 41.784 13.853 -2.676 1.00 0.00 O ATOM 190 CB ARG A 14 43.917 15.587 -1.044 1.00 0.00 C ATOM 191 CG ARG A 14 42.742 16.473 -1.503 1.00 0.00 C ATOM 192 CD ARG A 14 41.502 16.220 -0.633 1.00 0.00 C ATOM 193 NE ARG A 14 40.589 17.396 -0.725 1.00 0.00 N ATOM 194 CZ ARG A 14 39.836 17.562 -1.780 1.00 0.00 C ATOM 195 NH1 ARG A 14 38.890 16.704 -2.046 1.00 0.00 N ATOM 196 NH2 ARG A 14 40.032 18.584 -2.567 1.00 0.00 N ATOM 0 H ARG A 14 45.108 12.790 -1.480 1.00 0.00 H new ATOM 0 HA ARG A 14 42.740 13.938 -0.303 1.00 0.00 H new ATOM 0 HB2 ARG A 14 44.231 15.883 -0.043 1.00 0.00 H new ATOM 0 HB3 ARG A 14 44.771 15.739 -1.704 1.00 0.00 H new ATOM 0 HG2 ARG A 14 43.027 17.523 -1.443 1.00 0.00 H new ATOM 0 HG3 ARG A 14 42.509 16.265 -2.547 1.00 0.00 H new ATOM 0 HD2 ARG A 14 40.988 15.318 -0.966 1.00 0.00 H new ATOM 0 HD3 ARG A 14 41.798 16.054 0.403 1.00 0.00 H new ATOM 0 HE ARG A 14 40.552 18.072 0.038 1.00 0.00 H new ATOM 0 HH11 ARG A 14 38.739 15.905 -1.431 1.00 0.00 H new ATOM 0 HH12 ARG A 14 38.302 16.833 -2.869 1.00 0.00 H new ATOM 0 HH21 ARG A 14 40.773 19.253 -2.359 1.00 0.00 H new ATOM 0 HH22 ARG A 14 39.444 18.714 -3.391 1.00 0.00 H new ATOM 210 N PHE A 15 43.849 13.195 -3.279 1.00 0.00 N ATOM 211 CA PHE A 15 43.425 12.783 -4.616 1.00 0.00 C ATOM 212 C PHE A 15 42.157 11.935 -4.537 1.00 0.00 C ATOM 213 O PHE A 15 41.179 12.196 -5.237 1.00 0.00 O ATOM 214 CB PHE A 15 44.537 11.978 -5.300 1.00 0.00 C ATOM 215 CG PHE A 15 44.241 11.851 -6.780 1.00 0.00 C ATOM 216 CD1 PHE A 15 44.892 12.692 -7.710 1.00 0.00 C ATOM 217 CD2 PHE A 15 43.313 10.887 -7.230 1.00 0.00 C ATOM 218 CE1 PHE A 15 44.613 12.569 -9.088 1.00 0.00 C ATOM 219 CE2 PHE A 15 43.035 10.765 -8.609 1.00 0.00 C ATOM 220 CZ PHE A 15 43.684 11.606 -9.539 1.00 0.00 C ATOM 0 H PHE A 15 44.841 13.061 -3.085 1.00 0.00 H new ATOM 0 HA PHE A 15 43.217 13.679 -5.200 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.498 12.470 -5.153 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.613 10.989 -4.849 1.00 0.00 H new ATOM 0 HD1 PHE A 15 45.603 13.429 -7.367 1.00 0.00 H new ATOM 0 HD2 PHE A 15 42.816 10.243 -6.520 1.00 0.00 H new ATOM 0 HE1 PHE A 15 45.111 13.212 -9.799 1.00 0.00 H new ATOM 0 HE2 PHE A 15 42.325 10.027 -8.953 1.00 0.00 H new ATOM 0 HZ PHE A 15 43.470 11.513 -10.594 1.00 0.00 H new ATOM 230 N ILE A 16 42.180 10.920 -3.670 1.00 0.00 N ATOM 231 CA ILE A 16 41.025 10.038 -3.496 1.00 0.00 C ATOM 232 C ILE A 16 40.056 10.645 -2.483 1.00 0.00 C ATOM 233 O ILE A 16 39.029 11.207 -2.865 1.00 0.00 O ATOM 234 CB ILE A 16 41.450 8.633 -3.005 1.00 0.00 C ATOM 235 CG1 ILE A 16 42.604 8.071 -3.876 1.00 0.00 C ATOM 236 CG2 ILE A 16 40.244 7.685 -3.043 1.00 0.00 C ATOM 237 CD1 ILE A 16 42.090 7.518 -5.219 1.00 0.00 C ATOM 0 H ILE A 16 42.981 10.690 -3.081 1.00 0.00 H new ATOM 0 HA ILE A 16 40.541 9.934 -4.467 1.00 0.00 H new ATOM 0 HB ILE A 16 41.809 8.715 -1.979 1.00 0.00 H new ATOM 0 HG12 ILE A 16 43.335 8.858 -4.063 1.00 0.00 H new ATOM 0 HG13 ILE A 16 43.119 7.280 -3.331 1.00 0.00 H new ATOM 0 HG21 ILE A 16 40.547 6.697 -2.697 1.00 0.00 H new ATOM 0 HG22 ILE A 16 39.457 8.071 -2.395 1.00 0.00 H new ATOM 0 HG23 ILE A 16 39.870 7.613 -4.064 1.00 0.00 H new ATOM 0 HD11 ILE A 16 42.929 7.134 -5.799 1.00 0.00 H new ATOM 0 HD12 ILE A 16 41.379 6.713 -5.033 1.00 0.00 H new ATOM 0 HD13 ILE A 16 41.598 8.315 -5.776 1.00 0.00 H new ATOM 249 N HIS A 17 40.379 10.542 -1.190 1.00 0.00 N ATOM 250 CA HIS A 17 39.512 11.104 -0.154 1.00 0.00 C ATOM 251 C HIS A 17 40.308 11.374 1.117 1.00 0.00 C ATOM 252 O HIS A 17 39.739 11.660 2.171 1.00 0.00 O ATOM 253 CB HIS A 17 38.363 10.138 0.151 1.00 0.00 C ATOM 254 CG HIS A 17 37.411 10.096 -1.016 1.00 0.00 C ATOM 255 ND1 HIS A 17 36.747 11.227 -1.465 1.00 0.00 N ATOM 256 CD2 HIS A 17 37.006 9.071 -1.835 1.00 0.00 C ATOM 257 CE1 HIS A 17 35.984 10.859 -2.509 1.00 0.00 C ATOM 258 NE2 HIS A 17 36.105 9.556 -2.777 1.00 0.00 N ATOM 0 H HIS A 17 41.220 10.082 -0.841 1.00 0.00 H new ATOM 0 HA HIS A 17 39.102 12.045 -0.519 1.00 0.00 H new ATOM 0 HB2 HIS A 17 38.756 9.141 0.348 1.00 0.00 H new ATOM 0 HB3 HIS A 17 37.837 10.456 1.051 1.00 0.00 H new ATOM 0 HD2 HIS A 17 37.336 8.046 -1.759 1.00 0.00 H new ATOM 0 HE1 HIS A 17 35.350 11.535 -3.064 1.00 0.00 H new ATOM 0 HE2 HIS A 17 35.637 9.029 -3.515 1.00 0.00 H new ATOM 266 N GLY A 18 41.629 11.281 1.011 1.00 0.00 N ATOM 267 CA GLY A 18 42.488 11.514 2.153 1.00 0.00 C ATOM 268 C GLY A 18 42.176 10.567 3.275 1.00 0.00 C ATOM 269 O GLY A 18 42.022 10.974 4.423 1.00 0.00 O ATOM 0 H GLY A 18 42.121 11.047 0.149 1.00 0.00 H new ATOM 0 HA2 GLY A 18 43.530 11.398 1.856 1.00 0.00 H new ATOM 0 HA3 GLY A 18 42.367 12.541 2.497 1.00 0.00 H new ATOM 273 N MET A 19 42.109 9.294 2.918 1.00 0.00 N ATOM 274 CA MET A 19 41.845 8.228 3.866 1.00 0.00 C ATOM 275 C MET A 19 42.016 6.907 3.183 1.00 0.00 C ATOM 276 O MET A 19 42.564 5.968 3.757 1.00 0.00 O ATOM 277 CB MET A 19 40.513 8.370 4.479 1.00 0.00 C ATOM 278 CG MET A 19 39.398 8.349 3.428 1.00 0.00 C ATOM 279 SD MET A 19 37.904 9.095 4.128 1.00 0.00 S ATOM 280 CE MET A 19 36.700 8.196 3.116 1.00 0.00 C ATOM 0 H MET A 19 42.237 8.972 1.959 1.00 0.00 H new ATOM 0 HA MET A 19 42.562 8.289 4.684 1.00 0.00 H new ATOM 0 HB2 MET A 19 40.354 7.563 5.194 1.00 0.00 H new ATOM 0 HB3 MET A 19 40.468 9.305 5.038 1.00 0.00 H new ATOM 0 HG2 MET A 19 39.710 8.897 2.539 1.00 0.00 H new ATOM 0 HG3 MET A 19 39.195 7.324 3.116 1.00 0.00 H new ATOM 0 HE1 MET A 19 35.691 8.508 3.387 1.00 0.00 H new ATOM 0 HE2 MET A 19 36.876 8.413 2.062 1.00 0.00 H new ATOM 0 HE3 MET A 19 36.807 7.125 3.289 1.00 0.00 H new ATOM 290 N ILE A 20 41.710 6.877 1.885 1.00 0.00 N ATOM 291 CA ILE A 20 42.041 5.692 1.122 1.00 0.00 C ATOM 292 C ILE A 20 43.572 5.754 1.082 1.00 0.00 C ATOM 293 O ILE A 20 44.266 4.819 0.683 1.00 0.00 O ATOM 294 CB ILE A 20 41.435 5.724 -0.312 1.00 0.00 C ATOM 295 CG1 ILE A 20 40.000 5.163 -0.282 1.00 0.00 C ATOM 296 CG2 ILE A 20 42.279 4.873 -1.275 1.00 0.00 C ATOM 297 CD1 ILE A 20 39.181 5.848 0.819 1.00 0.00 C ATOM 0 H ILE A 20 41.254 7.627 1.366 1.00 0.00 H new ATOM 0 HA ILE A 20 41.644 4.776 1.559 1.00 0.00 H new ATOM 0 HB ILE A 20 41.427 6.758 -0.658 1.00 0.00 H new ATOM 0 HG12 ILE A 20 39.522 5.318 -1.249 1.00 0.00 H new ATOM 0 HG13 ILE A 20 40.027 4.087 -0.108 1.00 0.00 H new ATOM 0 HG21 ILE A 20 41.840 4.908 -2.272 1.00 0.00 H new ATOM 0 HG22 ILE A 20 43.295 5.266 -1.312 1.00 0.00 H new ATOM 0 HG23 ILE A 20 42.302 3.841 -0.924 1.00 0.00 H new ATOM 0 HD11 ILE A 20 38.170 5.441 0.827 1.00 0.00 H new ATOM 0 HD12 ILE A 20 39.651 5.671 1.786 1.00 0.00 H new ATOM 0 HD13 ILE A 20 39.139 6.920 0.627 1.00 0.00 H new ATOM 309 N GLN A 21 44.051 6.923 1.568 1.00 0.00 N ATOM 310 CA GLN A 21 45.447 7.252 1.690 1.00 0.00 C ATOM 311 C GLN A 21 45.757 7.742 3.125 1.00 0.00 C ATOM 312 O GLN A 21 46.903 7.601 3.555 1.00 0.00 O ATOM 313 CB GLN A 21 45.807 8.345 0.677 1.00 0.00 C ATOM 314 CG GLN A 21 47.330 8.502 0.586 1.00 0.00 C ATOM 315 CD GLN A 21 47.936 7.275 -0.100 1.00 0.00 C ATOM 316 OE1 GLN A 21 48.770 6.597 0.467 1.00 0.00 O ATOM 317 NE2 GLN A 21 47.549 6.958 -1.305 1.00 0.00 N ATOM 0 H GLN A 21 43.437 7.672 1.890 1.00 0.00 H new ATOM 0 HA GLN A 21 46.042 6.361 1.488 1.00 0.00 H new ATOM 0 HB2 GLN A 21 45.401 8.091 -0.302 1.00 0.00 H new ATOM 0 HB3 GLN A 21 45.354 9.291 0.975 1.00 0.00 H new ATOM 0 HG2 GLN A 21 47.579 9.404 0.026 1.00 0.00 H new ATOM 0 HG3 GLN A 21 47.753 8.619 1.584 1.00 0.00 H new ATOM 0 HE21 GLN A 21 46.849 7.526 -1.782 1.00 0.00 H new ATOM 0 HE22 GLN A 21 47.946 6.142 -1.770 1.00 0.00 H new ATOM 326 N ASN A 22 44.766 8.307 3.906 1.00 0.00 N ATOM 327 CA ASN A 22 45.095 8.756 5.281 1.00 0.00 C ATOM 328 C ASN A 22 44.607 7.734 6.309 1.00 0.00 C ATOM 329 O ASN A 22 44.774 7.924 7.514 1.00 0.00 O ATOM 330 CB ASN A 22 44.463 10.137 5.571 1.00 0.00 C ATOM 331 CG ASN A 22 45.307 10.907 6.597 1.00 0.00 C ATOM 332 OD1 ASN A 22 45.421 12.203 6.490 1.00 0.00 O flip ATOM 333 ND2 ASN A 22 45.868 10.322 7.502 1.00 0.00 N flip ATOM 0 H ASN A 22 43.798 8.449 3.616 1.00 0.00 H new ATOM 0 HA ASN A 22 46.179 8.845 5.358 1.00 0.00 H new ATOM 0 HB2 ASN A 22 44.389 10.711 4.647 1.00 0.00 H new ATOM 0 HB3 ASN A 22 43.449 10.008 5.949 1.00 0.00 H new ATOM 0 HD21 ASN A 22 45.780 9.309 7.587 1.00 0.00 H new ATOM 0 HD22 ASN A 22 46.427 10.843 8.177 1.00 0.00 H new ATOM 340 N HIS A 23 44.007 6.653 5.826 1.00 0.00 N ATOM 341 CA HIS A 23 43.503 5.611 6.713 1.00 0.00 C ATOM 342 C HIS A 23 42.601 6.212 7.787 1.00 0.00 C ATOM 343 O HIS A 23 43.080 6.780 8.768 1.00 0.00 O ATOM 344 CB HIS A 23 44.673 4.881 7.378 1.00 0.00 C ATOM 345 CG HIS A 23 44.150 3.729 8.191 1.00 0.00 C ATOM 346 ND1 HIS A 23 43.559 2.620 7.606 1.00 0.00 N ATOM 347 CD2 HIS A 23 44.124 3.498 9.544 1.00 0.00 C ATOM 348 CE1 HIS A 23 43.206 1.780 8.596 1.00 0.00 C ATOM 349 NE2 HIS A 23 43.527 2.266 9.797 1.00 0.00 N ATOM 0 H HIS A 23 43.858 6.475 4.833 1.00 0.00 H new ATOM 0 HA HIS A 23 42.923 4.904 6.120 1.00 0.00 H new ATOM 0 HB2 HIS A 23 45.367 4.519 6.620 1.00 0.00 H new ATOM 0 HB3 HIS A 23 45.228 5.568 8.017 1.00 0.00 H new ATOM 0 HD2 HIS A 23 44.508 4.170 10.297 1.00 0.00 H new ATOM 0 HE1 HIS A 23 42.722 0.828 8.438 1.00 0.00 H new ATOM 0 HE2 HIS A 23 43.369 1.829 10.705 1.00 0.00 H new ATOM 357 N HIS A 24 41.291 6.083 7.595 1.00 0.00 N ATOM 358 CA HIS A 24 40.333 6.618 8.555 1.00 0.00 C ATOM 359 C HIS A 24 40.377 5.824 9.857 1.00 0.00 C ATOM 360 O HIS A 24 40.105 6.360 10.932 1.00 0.00 O ATOM 361 CB HIS A 24 38.921 6.564 7.970 1.00 0.00 C ATOM 362 CG HIS A 24 38.585 5.145 7.599 1.00 0.00 C ATOM 363 ND1 HIS A 24 38.660 4.686 6.293 1.00 0.00 N ATOM 364 CD2 HIS A 24 38.173 4.072 8.351 1.00 0.00 C ATOM 365 CE1 HIS A 24 38.300 3.390 6.298 1.00 0.00 C ATOM 366 NE2 HIS A 24 37.993 2.966 7.526 1.00 0.00 N ATOM 0 H HIS A 24 40.872 5.617 6.790 1.00 0.00 H new ATOM 0 HA HIS A 24 40.599 7.654 8.766 1.00 0.00 H new ATOM 0 HB2 HIS A 24 38.201 6.942 8.696 1.00 0.00 H new ATOM 0 HB3 HIS A 24 38.855 7.206 7.092 1.00 0.00 H new ATOM 0 HD2 HIS A 24 38.013 4.085 9.419 1.00 0.00 H new ATOM 0 HE1 HIS A 24 38.264 2.768 5.416 1.00 0.00 H new ATOM 0 HE2 HIS A 24 37.691 2.031 7.801 1.00 0.00 H new TER 374 HIS A 24