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 Set 1.1: A 17 HIS : no HD1:sc= -3.25! C(o=-4.4!,f=-4.8!) USER MOD Set 1.2: A 21 GLN : amide:sc= -1.12 K(o=-4.4,f=-5.5) USER MOD Single : A 1 PHE N :NH3+ 144:sc= 1.19 (180deg=0.362) USER MOD Single : A 7 LYS NZ :NH3+ 166:sc= -0.0272 (180deg=-0.399) USER MOD Single : A 11 HIS : no HD1:sc= -0.477 X(o=-0.48,f=-0.48) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -3.7! C(o=-3.7!,f=-5.6!) USER MOD Single : A 23 HIS : no HD1:sc= -0.904 K(o=-0.9,f=-2.3!) USER MOD Single : A 24 HIS : no HD1:sc= -1.42 K(o=-1.4,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 63.214 -0.695 1.911 1.00 0.00 N ATOM 2 CA PHE A 1 61.833 -0.832 1.460 1.00 0.00 C ATOM 3 C PHE A 1 61.127 0.519 1.483 1.00 0.00 C ATOM 4 O PHE A 1 61.767 1.562 1.611 1.00 0.00 O ATOM 5 CB PHE A 1 61.088 -1.819 2.359 1.00 0.00 C ATOM 6 CG PHE A 1 61.731 -3.181 2.253 1.00 0.00 C ATOM 7 CD1 PHE A 1 61.247 -4.121 1.316 1.00 0.00 C ATOM 8 CD2 PHE A 1 62.818 -3.515 3.089 1.00 0.00 C ATOM 9 CE1 PHE A 1 61.851 -5.394 1.215 1.00 0.00 C ATOM 10 CE2 PHE A 1 63.422 -4.788 2.988 1.00 0.00 C ATOM 11 CZ PHE A 1 62.938 -5.727 2.052 1.00 0.00 C ATOM 0 H1 PHE A 1 63.486 -1.538 2.457 1.00 0.00 H new ATOM 0 H2 PHE A 1 63.841 -0.599 1.086 1.00 0.00 H new ATOM 0 H3 PHE A 1 63.301 0.149 2.512 1.00 0.00 H new ATOM 0 HA PHE A 1 61.837 -1.207 0.437 1.00 0.00 H new ATOM 0 HB2 PHE A 1 61.110 -1.474 3.393 1.00 0.00 H new ATOM 0 HB3 PHE A 1 60.040 -1.876 2.065 1.00 0.00 H new ATOM 0 HD1 PHE A 1 60.415 -3.866 0.677 1.00 0.00 H new ATOM 0 HD2 PHE A 1 63.188 -2.797 3.806 1.00 0.00 H new ATOM 0 HE1 PHE A 1 61.481 -6.112 0.498 1.00 0.00 H new ATOM 0 HE2 PHE A 1 64.254 -5.043 3.627 1.00 0.00 H new ATOM 0 HZ PHE A 1 63.399 -6.701 1.976 1.00 0.00 H new ATOM 23 N LEU A 2 59.801 0.495 1.353 1.00 0.00 N ATOM 24 CA LEU A 2 59.014 1.726 1.358 1.00 0.00 C ATOM 25 C LEU A 2 57.567 1.436 1.744 1.00 0.00 C ATOM 26 O LEU A 2 57.232 0.323 2.150 1.00 0.00 O ATOM 27 CB LEU A 2 59.057 2.395 -0.027 1.00 0.00 C ATOM 28 CG LEU A 2 58.627 1.398 -1.145 1.00 0.00 C ATOM 29 CD1 LEU A 2 57.965 2.162 -2.301 1.00 0.00 C ATOM 30 CD2 LEU A 2 59.845 0.639 -1.704 1.00 0.00 C ATOM 0 H LEU A 2 59.253 -0.358 1.244 1.00 0.00 H new ATOM 0 HA LEU A 2 59.447 2.403 2.095 1.00 0.00 H new ATOM 0 HB2 LEU A 2 58.397 3.263 -0.036 1.00 0.00 H new ATOM 0 HB3 LEU A 2 60.065 2.759 -0.228 1.00 0.00 H new ATOM 0 HG LEU A 2 57.926 0.688 -0.706 1.00 0.00 H new ATOM 0 HD11 LEU A 2 57.667 1.459 -3.079 1.00 0.00 H new ATOM 0 HD12 LEU A 2 57.085 2.689 -1.932 1.00 0.00 H new ATOM 0 HD13 LEU A 2 58.672 2.881 -2.714 1.00 0.00 H new ATOM 0 HD21 LEU A 2 59.518 -0.050 -2.483 1.00 0.00 H new ATOM 0 HD22 LEU A 2 60.556 1.351 -2.124 1.00 0.00 H new ATOM 0 HD23 LEU A 2 60.324 0.079 -0.901 1.00 0.00 H new ATOM 42 N GLY A 3 56.712 2.446 1.613 1.00 0.00 N ATOM 43 CA GLY A 3 55.309 2.291 1.949 1.00 0.00 C ATOM 44 C GLY A 3 54.526 3.569 1.723 1.00 0.00 C ATOM 45 O GLY A 3 53.738 3.985 2.572 1.00 0.00 O ATOM 0 H GLY A 3 56.969 3.375 1.278 1.00 0.00 H new ATOM 0 HA2 GLY A 3 54.878 1.491 1.347 1.00 0.00 H new ATOM 0 HA3 GLY A 3 55.217 1.989 2.992 1.00 0.00 H new ATOM 49 N ALA A 4 54.745 4.196 0.571 1.00 0.00 N ATOM 50 CA ALA A 4 54.051 5.435 0.241 1.00 0.00 C ATOM 51 C ALA A 4 54.265 5.792 -1.226 1.00 0.00 C ATOM 52 O ALA A 4 53.483 6.536 -1.816 1.00 0.00 O ATOM 53 CB ALA A 4 54.556 6.562 1.128 1.00 0.00 C ATOM 0 H ALA A 4 55.393 3.869 -0.145 1.00 0.00 H new ATOM 0 HA ALA A 4 52.984 5.294 0.412 1.00 0.00 H new ATOM 0 HB1 ALA A 4 54.034 7.485 0.876 1.00 0.00 H new ATOM 0 HB2 ALA A 4 54.371 6.313 2.173 1.00 0.00 H new ATOM 0 HB3 ALA A 4 55.626 6.697 0.971 1.00 0.00 H new ATOM 59 N LEU A 5 55.333 5.254 -1.809 1.00 0.00 N ATOM 60 CA LEU A 5 55.644 5.520 -3.209 1.00 0.00 C ATOM 61 C LEU A 5 55.877 7.016 -3.428 1.00 0.00 C ATOM 62 O LEU A 5 55.762 7.516 -4.546 1.00 0.00 O ATOM 63 CB LEU A 5 54.490 5.021 -4.103 1.00 0.00 C ATOM 64 CG LEU A 5 54.986 4.771 -5.553 1.00 0.00 C ATOM 65 CD1 LEU A 5 55.578 3.359 -5.683 1.00 0.00 C ATOM 66 CD2 LEU A 5 53.813 4.900 -6.534 1.00 0.00 C ATOM 0 H LEU A 5 55.993 4.636 -1.337 1.00 0.00 H new ATOM 0 HA LEU A 5 56.557 4.987 -3.477 1.00 0.00 H new ATOM 0 HB2 LEU A 5 54.077 4.100 -3.691 1.00 0.00 H new ATOM 0 HB3 LEU A 5 53.685 5.756 -4.111 1.00 0.00 H new ATOM 0 HG LEU A 5 55.753 5.511 -5.783 1.00 0.00 H new ATOM 0 HD11 LEU A 5 55.921 3.201 -6.706 1.00 0.00 H new ATOM 0 HD12 LEU A 5 56.419 3.253 -4.998 1.00 0.00 H new ATOM 0 HD13 LEU A 5 54.815 2.620 -5.438 1.00 0.00 H new ATOM 0 HD21 LEU A 5 54.167 4.724 -7.550 1.00 0.00 H new ATOM 0 HD22 LEU A 5 53.047 4.166 -6.284 1.00 0.00 H new ATOM 0 HD23 LEU A 5 53.390 5.902 -6.466 1.00 0.00 H new ATOM 78 N ILE A 6 56.201 7.723 -2.350 1.00 0.00 N ATOM 79 CA ILE A 6 56.447 9.161 -2.433 1.00 0.00 C ATOM 80 C ILE A 6 55.314 9.855 -3.145 1.00 0.00 C ATOM 81 O ILE A 6 54.151 9.599 -2.831 1.00 0.00 O ATOM 82 CB ILE A 6 57.799 9.476 -3.127 1.00 0.00 C ATOM 83 CG1 ILE A 6 58.811 8.374 -2.779 1.00 0.00 C ATOM 84 CG2 ILE A 6 58.337 10.841 -2.654 1.00 0.00 C ATOM 85 CD1 ILE A 6 60.184 8.717 -3.369 1.00 0.00 C ATOM 0 H ILE A 6 56.299 7.329 -1.414 1.00 0.00 H new ATOM 0 HA ILE A 6 56.505 9.540 -1.413 1.00 0.00 H new ATOM 0 HB ILE A 6 57.649 9.514 -4.206 1.00 0.00 H new ATOM 0 HG12 ILE A 6 58.887 8.268 -1.697 1.00 0.00 H new ATOM 0 HG13 ILE A 6 58.467 7.416 -3.170 1.00 0.00 H new ATOM 0 HG21 ILE A 6 59.286 11.049 -3.149 1.00 0.00 H new ATOM 0 HG22 ILE A 6 57.618 11.622 -2.904 1.00 0.00 H new ATOM 0 HG23 ILE A 6 58.488 10.818 -1.575 1.00 0.00 H new ATOM 0 HD11 ILE A 6 60.895 7.930 -3.117 1.00 0.00 H new ATOM 0 HD12 ILE A 6 60.104 8.800 -4.453 1.00 0.00 H new ATOM 0 HD13 ILE A 6 60.531 9.665 -2.957 1.00 0.00 H new ATOM 97 N LYS A 7 55.635 10.864 -3.974 1.00 0.00 N ATOM 98 CA LYS A 7 54.566 11.703 -4.523 1.00 0.00 C ATOM 99 C LYS A 7 53.825 12.149 -3.273 1.00 0.00 C ATOM 100 O LYS A 7 52.615 12.369 -3.217 1.00 0.00 O ATOM 101 CB LYS A 7 53.652 10.923 -5.473 1.00 0.00 C ATOM 102 CG LYS A 7 54.494 10.273 -6.574 1.00 0.00 C ATOM 103 CD LYS A 7 53.630 9.291 -7.367 1.00 0.00 C ATOM 104 CE LYS A 7 54.410 8.791 -8.584 1.00 0.00 C ATOM 105 NZ LYS A 7 55.644 8.090 -8.129 1.00 0.00 N ATOM 0 H LYS A 7 56.581 11.108 -4.266 1.00 0.00 H new ATOM 0 HA LYS A 7 54.938 12.530 -5.128 1.00 0.00 H new ATOM 0 HB2 LYS A 7 53.103 10.159 -4.922 1.00 0.00 H new ATOM 0 HB3 LYS A 7 52.912 11.591 -5.913 1.00 0.00 H new ATOM 0 HG2 LYS A 7 54.896 11.038 -7.238 1.00 0.00 H new ATOM 0 HG3 LYS A 7 55.345 9.752 -6.135 1.00 0.00 H new ATOM 0 HD2 LYS A 7 53.343 8.450 -6.735 1.00 0.00 H new ATOM 0 HD3 LYS A 7 52.709 9.778 -7.687 1.00 0.00 H new ATOM 0 HE2 LYS A 7 53.791 8.115 -9.173 1.00 0.00 H new ATOM 0 HE3 LYS A 7 54.672 9.628 -9.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 56.048 7.550 -8.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 56.338 8.790 -7.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 55.408 7.440 -7.352 1.00 0.00 H new ATOM 119 N GLY A 8 54.674 12.118 -2.252 1.00 0.00 N ATOM 120 CA GLY A 8 54.367 12.340 -0.879 1.00 0.00 C ATOM 121 C GLY A 8 52.978 11.865 -0.515 1.00 0.00 C ATOM 122 O GLY A 8 52.040 12.655 -0.409 1.00 0.00 O ATOM 0 H GLY A 8 55.665 11.921 -2.393 1.00 0.00 H new ATOM 0 HA2 GLY A 8 55.099 11.824 -0.258 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.454 13.404 -0.657 1.00 0.00 H new ATOM 126 N ALA A 9 52.860 10.555 -0.330 1.00 0.00 N ATOM 127 CA ALA A 9 51.590 9.941 0.023 1.00 0.00 C ATOM 128 C ALA A 9 50.564 10.150 -1.088 1.00 0.00 C ATOM 129 O ALA A 9 49.442 10.577 -0.831 1.00 0.00 O ATOM 130 CB ALA A 9 51.075 10.518 1.334 1.00 0.00 C ATOM 0 H ALA A 9 53.634 9.897 -0.420 1.00 0.00 H new ATOM 0 HA ALA A 9 51.746 8.870 0.148 1.00 0.00 H new ATOM 0 HB1 ALA A 9 50.124 10.051 1.588 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.798 10.323 2.126 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.934 11.594 1.228 1.00 0.00 H new ATOM 136 N ILE A 10 50.966 9.834 -2.317 1.00 0.00 N ATOM 137 CA ILE A 10 50.094 9.974 -3.488 1.00 0.00 C ATOM 138 C ILE A 10 49.945 11.450 -3.884 1.00 0.00 C ATOM 139 O ILE A 10 49.924 11.778 -5.070 1.00 0.00 O ATOM 140 CB ILE A 10 48.688 9.292 -3.241 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.359 8.324 -4.399 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.541 10.320 -3.121 1.00 0.00 C ATOM 143 CD1 ILE A 10 47.028 7.599 -4.135 1.00 0.00 C ATOM 0 H ILE A 10 51.897 9.476 -2.532 1.00 0.00 H new ATOM 0 HA ILE A 10 50.563 9.453 -4.323 1.00 0.00 H new ATOM 0 HB ILE A 10 48.764 8.755 -2.295 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.299 8.877 -5.337 1.00 0.00 H new ATOM 0 HG13 ILE A 10 49.161 7.595 -4.510 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.600 9.797 -2.952 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.739 10.990 -2.284 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.474 10.900 -4.042 1.00 0.00 H new ATOM 0 HD11 ILE A 10 46.813 6.921 -4.961 1.00 0.00 H new ATOM 0 HD12 ILE A 10 47.101 7.030 -3.208 1.00 0.00 H new ATOM 0 HD13 ILE A 10 46.226 8.332 -4.048 1.00 0.00 H new ATOM 155 N HIS A 11 49.841 12.328 -2.891 1.00 0.00 N ATOM 156 CA HIS A 11 49.691 13.755 -3.164 1.00 0.00 C ATOM 157 C HIS A 11 49.801 14.570 -1.879 1.00 0.00 C ATOM 158 O HIS A 11 49.753 15.799 -1.907 1.00 0.00 O ATOM 159 CB HIS A 11 48.334 14.023 -3.819 1.00 0.00 C ATOM 160 CG HIS A 11 48.229 15.480 -4.176 1.00 0.00 C ATOM 161 ND1 HIS A 11 47.193 16.279 -3.716 1.00 0.00 N ATOM 162 CD2 HIS A 11 49.019 16.295 -4.947 1.00 0.00 C ATOM 163 CE1 HIS A 11 47.386 17.516 -4.210 1.00 0.00 C ATOM 164 NE2 HIS A 11 48.484 17.581 -4.968 1.00 0.00 N ATOM 0 H HIS A 11 49.857 12.082 -1.901 1.00 0.00 H new ATOM 0 HA HIS A 11 50.491 14.056 -3.840 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.222 13.410 -4.713 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.529 13.745 -3.139 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.918 15.987 -5.459 1.00 0.00 H new ATOM 0 HE1 HIS A 11 46.733 18.354 -4.017 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.852 18.397 -5.457 1.00 0.00 H new ATOM 172 N GLY A 12 49.947 13.878 -0.752 1.00 0.00 N ATOM 173 CA GLY A 12 50.060 14.547 0.535 1.00 0.00 C ATOM 174 C GLY A 12 48.708 14.969 1.076 1.00 0.00 C ATOM 175 O GLY A 12 48.601 15.956 1.803 1.00 0.00 O ATOM 0 H GLY A 12 49.989 12.860 -0.707 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.544 13.881 1.249 1.00 0.00 H new ATOM 0 HA3 GLY A 12 50.699 15.424 0.433 1.00 0.00 H new ATOM 179 N GLY A 13 47.670 14.218 0.719 1.00 0.00 N ATOM 180 CA GLY A 13 46.329 14.530 1.178 1.00 0.00 C ATOM 181 C GLY A 13 45.314 13.506 0.737 1.00 0.00 C ATOM 182 O GLY A 13 44.113 13.707 0.916 1.00 0.00 O ATOM 0 H GLY A 13 47.735 13.396 0.118 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.327 14.594 2.266 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.038 15.510 0.801 1.00 0.00 H new ATOM 186 N ARG A 14 45.776 12.401 0.151 1.00 0.00 N ATOM 187 CA ARG A 14 44.841 11.381 -0.303 1.00 0.00 C ATOM 188 C ARG A 14 43.816 12.029 -1.222 1.00 0.00 C ATOM 189 O ARG A 14 42.700 11.543 -1.386 1.00 0.00 O ATOM 190 CB ARG A 14 44.166 10.739 0.904 1.00 0.00 C ATOM 191 CG ARG A 14 45.214 10.313 1.937 1.00 0.00 C ATOM 192 CD ARG A 14 44.495 9.784 3.178 1.00 0.00 C ATOM 193 NE ARG A 14 45.491 9.497 4.249 1.00 0.00 N ATOM 194 CZ ARG A 14 45.111 8.910 5.352 1.00 0.00 C ATOM 195 NH1 ARG A 14 45.313 7.631 5.512 1.00 0.00 N ATOM 196 NH2 ARG A 14 44.531 9.603 6.293 1.00 0.00 N ATOM 0 H ARG A 14 46.761 12.196 -0.015 1.00 0.00 H new ATOM 0 HA ARG A 14 45.365 10.601 -0.855 1.00 0.00 H new ATOM 0 HB2 ARG A 14 43.467 11.443 1.355 1.00 0.00 H new ATOM 0 HB3 ARG A 14 43.586 9.873 0.586 1.00 0.00 H new ATOM 0 HG2 ARG A 14 45.864 9.543 1.520 1.00 0.00 H new ATOM 0 HG3 ARG A 14 45.850 11.158 2.201 1.00 0.00 H new ATOM 0 HD2 ARG A 14 43.769 10.517 3.530 1.00 0.00 H new ATOM 0 HD3 ARG A 14 43.940 8.879 2.931 1.00 0.00 H new ATOM 0 HE ARG A 14 46.468 9.759 4.121 1.00 0.00 H new ATOM 0 HH11 ARG A 14 45.767 7.090 4.776 1.00 0.00 H new ATOM 0 HH12 ARG A 14 45.017 7.172 6.373 1.00 0.00 H new ATOM 0 HH21 ARG A 14 44.374 10.603 6.167 1.00 0.00 H new ATOM 0 HH22 ARG A 14 44.234 9.145 7.155 1.00 0.00 H new ATOM 210 N PHE A 15 44.215 13.155 -1.810 1.00 0.00 N ATOM 211 CA PHE A 15 43.337 13.898 -2.696 1.00 0.00 C ATOM 212 C PHE A 15 42.064 14.251 -1.936 1.00 0.00 C ATOM 213 O PHE A 15 41.043 13.582 -2.066 1.00 0.00 O ATOM 214 CB PHE A 15 43.015 13.073 -3.959 1.00 0.00 C ATOM 215 CG PHE A 15 44.168 13.164 -4.943 1.00 0.00 C ATOM 216 CD1 PHE A 15 44.981 12.036 -5.201 1.00 0.00 C ATOM 217 CD2 PHE A 15 44.429 14.385 -5.604 1.00 0.00 C ATOM 218 CE1 PHE A 15 46.051 12.131 -6.118 1.00 0.00 C ATOM 219 CE2 PHE A 15 45.499 14.479 -6.520 1.00 0.00 C ATOM 220 CZ PHE A 15 46.310 13.352 -6.777 1.00 0.00 C ATOM 0 H PHE A 15 45.139 13.568 -1.686 1.00 0.00 H new ATOM 0 HA PHE A 15 43.831 14.814 -3.022 1.00 0.00 H new ATOM 0 HB2 PHE A 15 42.837 12.032 -3.689 1.00 0.00 H new ATOM 0 HB3 PHE A 15 42.100 13.443 -4.422 1.00 0.00 H new ATOM 0 HD1 PHE A 15 44.784 11.102 -4.697 1.00 0.00 H new ATOM 0 HD2 PHE A 15 43.809 15.248 -5.408 1.00 0.00 H new ATOM 0 HE1 PHE A 15 46.671 11.269 -6.315 1.00 0.00 H new ATOM 0 HE2 PHE A 15 45.697 15.413 -7.024 1.00 0.00 H new ATOM 0 HZ PHE A 15 47.129 13.424 -7.478 1.00 0.00 H new ATOM 230 N ILE A 16 42.165 15.307 -1.128 1.00 0.00 N ATOM 231 CA ILE A 16 41.054 15.787 -0.304 1.00 0.00 C ATOM 232 C ILE A 16 40.823 14.864 0.893 1.00 0.00 C ATOM 233 O ILE A 16 40.534 15.344 1.985 1.00 0.00 O ATOM 234 CB ILE A 16 39.731 15.910 -1.104 1.00 0.00 C ATOM 235 CG1 ILE A 16 39.976 16.622 -2.460 1.00 0.00 C ATOM 236 CG2 ILE A 16 38.694 16.681 -0.268 1.00 0.00 C ATOM 237 CD1 ILE A 16 40.898 17.843 -2.303 1.00 0.00 C ATOM 0 H ILE A 16 43.020 15.854 -1.026 1.00 0.00 H new ATOM 0 HA ILE A 16 41.340 16.781 0.041 1.00 0.00 H new ATOM 0 HB ILE A 16 39.349 14.911 -1.314 1.00 0.00 H new ATOM 0 HG12 ILE A 16 40.420 15.919 -3.165 1.00 0.00 H new ATOM 0 HG13 ILE A 16 39.022 16.938 -2.883 1.00 0.00 H new ATOM 0 HG21 ILE A 16 37.764 16.767 -0.831 1.00 0.00 H new ATOM 0 HG22 ILE A 16 38.506 16.146 0.663 1.00 0.00 H new ATOM 0 HG23 ILE A 16 39.076 17.677 -0.043 1.00 0.00 H new ATOM 0 HD11 ILE A 16 41.046 18.315 -3.274 1.00 0.00 H new ATOM 0 HD12 ILE A 16 40.442 18.558 -1.618 1.00 0.00 H new ATOM 0 HD13 ILE A 16 41.861 17.523 -1.905 1.00 0.00 H new ATOM 249 N HIS A 17 40.960 13.547 0.673 1.00 0.00 N ATOM 250 CA HIS A 17 40.770 12.532 1.736 1.00 0.00 C ATOM 251 C HIS A 17 40.396 11.174 1.101 1.00 0.00 C ATOM 252 O HIS A 17 39.284 10.690 1.290 1.00 0.00 O ATOM 253 CB HIS A 17 39.656 12.964 2.745 1.00 0.00 C ATOM 254 CG HIS A 17 40.259 13.687 3.928 1.00 0.00 C ATOM 255 ND1 HIS A 17 39.708 14.850 4.443 1.00 0.00 N ATOM 256 CD2 HIS A 17 41.362 13.420 4.703 1.00 0.00 C ATOM 257 CE1 HIS A 17 40.472 15.237 5.481 1.00 0.00 C ATOM 258 NE2 HIS A 17 41.494 14.400 5.682 1.00 0.00 N ATOM 0 H HIS A 17 41.203 13.152 -0.236 1.00 0.00 H new ATOM 0 HA HIS A 17 41.708 12.439 2.284 1.00 0.00 H new ATOM 0 HB2 HIS A 17 38.936 13.612 2.245 1.00 0.00 H new ATOM 0 HB3 HIS A 17 39.109 12.086 3.089 1.00 0.00 H new ATOM 0 HD2 HIS A 17 42.025 12.578 4.572 1.00 0.00 H new ATOM 0 HE1 HIS A 17 40.282 16.116 6.078 1.00 0.00 H new ATOM 0 HE2 HIS A 17 42.216 14.465 6.399 1.00 0.00 H new ATOM 266 N GLY A 18 41.311 10.556 0.335 1.00 0.00 N ATOM 267 CA GLY A 18 41.001 9.276 -0.312 1.00 0.00 C ATOM 268 C GLY A 18 40.716 9.488 -1.779 1.00 0.00 C ATOM 269 O GLY A 18 41.029 8.640 -2.611 1.00 0.00 O ATOM 0 H GLY A 18 42.249 10.914 0.153 1.00 0.00 H new ATOM 0 HA2 GLY A 18 41.838 8.588 -0.193 1.00 0.00 H new ATOM 0 HA3 GLY A 18 40.139 8.816 0.171 1.00 0.00 H new ATOM 273 N MET A 19 40.151 10.666 -2.055 1.00 0.00 N ATOM 274 CA MET A 19 39.812 11.138 -3.407 1.00 0.00 C ATOM 275 C MET A 19 38.471 11.854 -3.416 1.00 0.00 C ATOM 276 O MET A 19 37.414 11.245 -3.569 1.00 0.00 O ATOM 277 CB MET A 19 39.924 10.041 -4.503 1.00 0.00 C ATOM 278 CG MET A 19 39.405 10.550 -5.854 1.00 0.00 C ATOM 279 SD MET A 19 40.398 11.970 -6.386 1.00 0.00 S ATOM 280 CE MET A 19 41.655 11.053 -7.312 1.00 0.00 C ATOM 0 H MET A 19 39.909 11.338 -1.327 1.00 0.00 H new ATOM 0 HA MET A 19 40.574 11.868 -3.680 1.00 0.00 H new ATOM 0 HB2 MET A 19 40.964 9.729 -4.604 1.00 0.00 H new ATOM 0 HB3 MET A 19 39.356 9.162 -4.200 1.00 0.00 H new ATOM 0 HG2 MET A 19 39.458 9.756 -6.599 1.00 0.00 H new ATOM 0 HG3 MET A 19 38.357 10.837 -5.768 1.00 0.00 H new ATOM 0 HE1 MET A 19 42.379 11.751 -7.732 1.00 0.00 H new ATOM 0 HE2 MET A 19 42.165 10.359 -6.644 1.00 0.00 H new ATOM 0 HE3 MET A 19 41.179 10.496 -8.119 1.00 0.00 H new ATOM 290 N ILE A 20 38.543 13.180 -3.202 1.00 0.00 N ATOM 291 CA ILE A 20 37.341 14.003 -3.128 1.00 0.00 C ATOM 292 C ILE A 20 36.533 13.446 -1.981 1.00 0.00 C ATOM 293 O ILE A 20 35.312 13.568 -1.921 1.00 0.00 O ATOM 294 CB ILE A 20 36.510 13.961 -4.438 1.00 0.00 C ATOM 295 CG1 ILE A 20 37.457 14.053 -5.642 1.00 0.00 C ATOM 296 CG2 ILE A 20 35.524 15.143 -4.477 1.00 0.00 C ATOM 297 CD1 ILE A 20 36.648 14.090 -6.945 1.00 0.00 C ATOM 0 H ILE A 20 39.416 13.693 -3.079 1.00 0.00 H new ATOM 0 HA ILE A 20 37.610 15.049 -2.981 1.00 0.00 H new ATOM 0 HB ILE A 20 35.950 13.027 -4.475 1.00 0.00 H new ATOM 0 HG12 ILE A 20 38.074 14.948 -5.562 1.00 0.00 H new ATOM 0 HG13 ILE A 20 38.134 13.199 -5.649 1.00 0.00 H new ATOM 0 HG21 ILE A 20 34.946 15.104 -5.400 1.00 0.00 H new ATOM 0 HG22 ILE A 20 34.849 15.082 -3.623 1.00 0.00 H new ATOM 0 HG23 ILE A 20 36.078 16.081 -4.435 1.00 0.00 H new ATOM 0 HD11 ILE A 20 37.328 14.155 -7.794 1.00 0.00 H new ATOM 0 HD12 ILE A 20 36.050 13.182 -7.028 1.00 0.00 H new ATOM 0 HD13 ILE A 20 35.990 14.959 -6.940 1.00 0.00 H new ATOM 309 N GLN A 21 37.271 12.752 -1.115 1.00 0.00 N ATOM 310 CA GLN A 21 36.696 12.052 0.030 1.00 0.00 C ATOM 311 C GLN A 21 36.358 10.670 -0.483 1.00 0.00 C ATOM 312 O GLN A 21 35.336 10.077 -0.135 1.00 0.00 O ATOM 313 CB GLN A 21 35.435 12.761 0.579 1.00 0.00 C ATOM 314 CG GLN A 21 35.211 12.372 2.047 1.00 0.00 C ATOM 315 CD GLN A 21 36.269 13.044 2.925 1.00 0.00 C ATOM 316 OE1 GLN A 21 36.640 14.177 2.689 1.00 0.00 O ATOM 317 NE2 GLN A 21 36.774 12.390 3.934 1.00 0.00 N ATOM 0 H GLN A 21 38.284 12.660 -1.189 1.00 0.00 H new ATOM 0 HA GLN A 21 37.396 12.026 0.865 1.00 0.00 H new ATOM 0 HB2 GLN A 21 35.549 13.842 0.494 1.00 0.00 H new ATOM 0 HB3 GLN A 21 34.564 12.485 -0.016 1.00 0.00 H new ATOM 0 HG2 GLN A 21 34.214 12.675 2.366 1.00 0.00 H new ATOM 0 HG3 GLN A 21 35.266 11.289 2.159 1.00 0.00 H new ATOM 0 HE21 GLN A 21 36.463 11.439 4.133 1.00 0.00 H new ATOM 0 HE22 GLN A 21 37.480 12.829 4.525 1.00 0.00 H new ATOM 326 N ASN A 22 37.227 10.200 -1.383 1.00 0.00 N ATOM 327 CA ASN A 22 37.050 8.923 -2.052 1.00 0.00 C ATOM 328 C ASN A 22 35.594 8.716 -2.399 1.00 0.00 C ATOM 329 O ASN A 22 34.950 7.755 -1.981 1.00 0.00 O ATOM 330 CB ASN A 22 37.630 7.792 -1.217 1.00 0.00 C ATOM 331 CG ASN A 22 37.264 7.991 0.255 1.00 0.00 C ATOM 332 OD1 ASN A 22 37.874 8.784 0.943 1.00 0.00 O ATOM 333 ND2 ASN A 22 36.286 7.298 0.770 1.00 0.00 N ATOM 0 H ASN A 22 38.071 10.700 -1.663 1.00 0.00 H new ATOM 0 HA ASN A 22 37.604 8.925 -2.991 1.00 0.00 H new ATOM 0 HB2 ASN A 22 37.247 6.834 -1.570 1.00 0.00 H new ATOM 0 HB3 ASN A 22 38.714 7.763 -1.331 1.00 0.00 H new ATOM 0 HD21 ASN A 22 36.034 7.422 1.750 1.00 0.00 H new ATOM 0 HD22 ASN A 22 35.773 6.632 0.192 1.00 0.00 H new ATOM 340 N HIS A 23 35.099 9.668 -3.184 1.00 0.00 N ATOM 341 CA HIS A 23 33.707 9.651 -3.629 1.00 0.00 C ATOM 342 C HIS A 23 33.521 8.665 -4.777 1.00 0.00 C ATOM 343 O HIS A 23 32.403 8.441 -5.241 1.00 0.00 O ATOM 344 CB HIS A 23 33.289 11.051 -4.083 1.00 0.00 C ATOM 345 CG HIS A 23 31.820 11.057 -4.405 1.00 0.00 C ATOM 346 ND1 HIS A 23 30.935 10.158 -3.832 1.00 0.00 N ATOM 347 CD2 HIS A 23 31.067 11.844 -5.241 1.00 0.00 C ATOM 348 CE1 HIS A 23 29.711 10.424 -4.324 1.00 0.00 C ATOM 349 NE2 HIS A 23 29.735 11.443 -5.187 1.00 0.00 N ATOM 0 H HIS A 23 35.640 10.462 -3.526 1.00 0.00 H new ATOM 0 HA HIS A 23 33.082 9.337 -2.793 1.00 0.00 H new ATOM 0 HB2 HIS A 23 33.503 11.778 -3.299 1.00 0.00 H new ATOM 0 HB3 HIS A 23 33.865 11.348 -4.959 1.00 0.00 H new ATOM 0 HD2 HIS A 23 31.450 12.651 -5.848 1.00 0.00 H new ATOM 0 HE1 HIS A 23 28.818 9.880 -4.054 1.00 0.00 H new ATOM 0 HE2 HIS A 23 28.947 11.842 -5.697 1.00 0.00 H new ATOM 357 N HIS A 24 34.623 8.080 -5.233 1.00 0.00 N ATOM 358 CA HIS A 24 34.567 7.119 -6.329 1.00 0.00 C ATOM 359 C HIS A 24 33.889 5.829 -5.879 1.00 0.00 C ATOM 360 O HIS A 24 32.726 5.582 -6.199 1.00 0.00 O ATOM 361 CB HIS A 24 35.980 6.809 -6.826 1.00 0.00 C ATOM 362 CG HIS A 24 36.586 8.051 -7.422 1.00 0.00 C ATOM 363 ND1 HIS A 24 35.955 9.283 -7.361 1.00 0.00 N ATOM 364 CD2 HIS A 24 37.765 8.265 -8.093 1.00 0.00 C ATOM 365 CE1 HIS A 24 36.749 10.176 -7.979 1.00 0.00 C ATOM 366 NE2 HIS A 24 37.865 9.608 -8.443 1.00 0.00 N ATOM 0 H HIS A 24 35.559 8.252 -4.865 1.00 0.00 H new ATOM 0 HA HIS A 24 33.985 7.557 -7.140 1.00 0.00 H new ATOM 0 HB2 HIS A 24 36.596 6.450 -6.002 1.00 0.00 H new ATOM 0 HB3 HIS A 24 35.949 6.013 -7.570 1.00 0.00 H new ATOM 0 HD2 HIS A 24 38.502 7.507 -8.315 1.00 0.00 H new ATOM 0 HE1 HIS A 24 36.513 11.224 -8.087 1.00 0.00 H new ATOM 0 HE2 HIS A 24 38.628 10.062 -8.946 1.00 0.00 H new TER 374 HIS A 24