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+ 158:sc= 0.534 (180deg=-0.0962) USER MOD Single : A 7 LYS NZ :NH3+ -154:sc= -0.113 (180deg=-1) USER MOD Single : A 11 HIS : no HD1:sc= -0.555 X(o=-0.55,f=-0.59) USER MOD Single : A 17 HIS : no HD1:sc= -2.76! C(o=-2.8!,f=-2.8!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN :FLIP amide:sc= -6.45! C(o=-7!,f=-6.5!) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HD1:sc= -1.56! C(o=-1.6!,f=-1.9!) USER MOD Single : A 24 HIS : no HD1:sc=-0.000985 X(o=-0.00098,f=-0.054) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 61.666 -1.473 1.043 1.00 0.00 N ATOM 2 CA PHE A 1 60.884 -1.429 2.273 1.00 0.00 C ATOM 3 C PHE A 1 60.451 0.000 2.582 1.00 0.00 C ATOM 4 O PHE A 1 60.222 0.355 3.737 1.00 0.00 O ATOM 5 CB PHE A 1 61.710 -1.977 3.438 1.00 0.00 C ATOM 6 CG PHE A 1 62.015 -3.436 3.197 1.00 0.00 C ATOM 7 CD1 PHE A 1 63.219 -3.812 2.562 1.00 0.00 C ATOM 8 CD2 PHE A 1 61.094 -4.426 3.604 1.00 0.00 C ATOM 9 CE1 PHE A 1 63.502 -5.177 2.336 1.00 0.00 C ATOM 10 CE2 PHE A 1 61.377 -5.791 3.378 1.00 0.00 C ATOM 11 CZ PHE A 1 62.581 -6.165 2.743 1.00 0.00 C ATOM 0 H1 PHE A 1 62.253 -2.332 1.035 1.00 0.00 H new ATOM 0 H2 PHE A 1 61.025 -1.484 0.224 1.00 0.00 H new ATOM 0 H3 PHE A 1 62.279 -0.635 0.991 1.00 0.00 H new ATOM 0 HA PHE A 1 59.995 -2.045 2.137 1.00 0.00 H new ATOM 0 HB2 PHE A 1 62.637 -1.412 3.538 1.00 0.00 H new ATOM 0 HB3 PHE A 1 61.163 -1.859 4.373 1.00 0.00 H new ATOM 0 HD1 PHE A 1 63.923 -3.056 2.249 1.00 0.00 H new ATOM 0 HD2 PHE A 1 60.172 -4.139 4.089 1.00 0.00 H new ATOM 0 HE1 PHE A 1 64.423 -5.464 1.852 1.00 0.00 H new ATOM 0 HE2 PHE A 1 60.673 -6.548 3.691 1.00 0.00 H new ATOM 0 HZ PHE A 1 62.797 -7.209 2.569 1.00 0.00 H new ATOM 23 N LEU A 2 60.338 0.817 1.538 1.00 0.00 N ATOM 24 CA LEU A 2 59.931 2.206 1.709 1.00 0.00 C ATOM 25 C LEU A 2 58.451 2.276 2.081 1.00 0.00 C ATOM 26 O LEU A 2 58.060 3.021 2.980 1.00 0.00 O ATOM 27 CB LEU A 2 60.182 2.990 0.410 1.00 0.00 C ATOM 28 CG LEU A 2 61.677 3.305 0.260 1.00 0.00 C ATOM 29 CD1 LEU A 2 62.488 2.001 0.182 1.00 0.00 C ATOM 30 CD2 LEU A 2 61.890 4.124 -1.018 1.00 0.00 C ATOM 0 H LEU A 2 60.521 0.543 0.573 1.00 0.00 H new ATOM 0 HA LEU A 2 60.519 2.650 2.512 1.00 0.00 H new ATOM 0 HB2 LEU A 2 59.838 2.409 -0.446 1.00 0.00 H new ATOM 0 HB3 LEU A 2 59.607 3.916 0.419 1.00 0.00 H new ATOM 0 HG LEU A 2 62.015 3.876 1.125 1.00 0.00 H new ATOM 0 HD11 LEU A 2 63.547 2.237 0.076 1.00 0.00 H new ATOM 0 HD12 LEU A 2 62.335 1.422 1.093 1.00 0.00 H new ATOM 0 HD13 LEU A 2 62.158 1.418 -0.678 1.00 0.00 H new ATOM 0 HD21 LEU A 2 62.950 4.352 -1.132 1.00 0.00 H new ATOM 0 HD22 LEU A 2 61.548 3.550 -1.879 1.00 0.00 H new ATOM 0 HD23 LEU A 2 61.324 5.053 -0.953 1.00 0.00 H new ATOM 42 N GLY A 3 57.633 1.492 1.383 1.00 0.00 N ATOM 43 CA GLY A 3 56.204 1.467 1.645 1.00 0.00 C ATOM 44 C GLY A 3 55.498 2.675 1.062 1.00 0.00 C ATOM 45 O GLY A 3 54.451 2.547 0.426 1.00 0.00 O ATOM 0 H GLY A 3 57.938 0.869 0.635 1.00 0.00 H new ATOM 0 HA2 GLY A 3 55.774 0.558 1.224 1.00 0.00 H new ATOM 0 HA3 GLY A 3 56.033 1.432 2.721 1.00 0.00 H new ATOM 49 N ALA A 4 56.071 3.854 1.282 1.00 0.00 N ATOM 50 CA ALA A 4 55.483 5.090 0.772 1.00 0.00 C ATOM 51 C ALA A 4 55.736 5.228 -0.726 1.00 0.00 C ATOM 52 O ALA A 4 56.881 5.201 -1.177 1.00 0.00 O ATOM 53 CB ALA A 4 56.074 6.282 1.507 1.00 0.00 C ATOM 0 H ALA A 4 56.937 3.981 1.807 1.00 0.00 H new ATOM 0 HA ALA A 4 54.406 5.058 0.940 1.00 0.00 H new ATOM 0 HB1 ALA A 4 55.632 7.202 1.123 1.00 0.00 H new ATOM 0 HB2 ALA A 4 55.861 6.194 2.572 1.00 0.00 H new ATOM 0 HB3 ALA A 4 57.153 6.306 1.353 1.00 0.00 H new ATOM 59 N LEU A 5 54.659 5.382 -1.492 1.00 0.00 N ATOM 60 CA LEU A 5 54.772 5.530 -2.942 1.00 0.00 C ATOM 61 C LEU A 5 55.165 6.966 -3.291 1.00 0.00 C ATOM 62 O LEU A 5 54.816 7.470 -4.357 1.00 0.00 O ATOM 63 CB LEU A 5 53.431 5.179 -3.609 1.00 0.00 C ATOM 64 CG LEU A 5 53.237 3.656 -3.642 1.00 0.00 C ATOM 65 CD1 LEU A 5 53.322 3.079 -2.221 1.00 0.00 C ATOM 66 CD2 LEU A 5 51.865 3.341 -4.247 1.00 0.00 C ATOM 0 H LEU A 5 53.703 5.408 -1.137 1.00 0.00 H new ATOM 0 HA LEU A 5 55.542 4.852 -3.309 1.00 0.00 H new ATOM 0 HB2 LEU A 5 52.612 5.645 -3.062 1.00 0.00 H new ATOM 0 HB3 LEU A 5 53.405 5.578 -4.623 1.00 0.00 H new ATOM 0 HG LEU A 5 54.022 3.205 -4.249 1.00 0.00 H new ATOM 0 HD11 LEU A 5 53.183 1.999 -2.258 1.00 0.00 H new ATOM 0 HD12 LEU A 5 54.299 3.305 -1.795 1.00 0.00 H new ATOM 0 HD13 LEU A 5 52.544 3.524 -1.601 1.00 0.00 H new ATOM 0 HD21 LEU A 5 51.719 2.261 -4.274 1.00 0.00 H new ATOM 0 HD22 LEU A 5 51.085 3.798 -3.638 1.00 0.00 H new ATOM 0 HD23 LEU A 5 51.814 3.740 -5.260 1.00 0.00 H new ATOM 78 N ILE A 6 55.885 7.615 -2.370 1.00 0.00 N ATOM 79 CA ILE A 6 56.337 9.003 -2.546 1.00 0.00 C ATOM 80 C ILE A 6 55.308 9.826 -3.290 1.00 0.00 C ATOM 81 O ILE A 6 54.111 9.581 -3.140 1.00 0.00 O ATOM 82 CB ILE A 6 57.753 9.069 -3.213 1.00 0.00 C ATOM 83 CG1 ILE A 6 58.525 10.329 -2.712 1.00 0.00 C ATOM 84 CG2 ILE A 6 57.657 9.082 -4.765 1.00 0.00 C ATOM 85 CD1 ILE A 6 59.255 10.023 -1.395 1.00 0.00 C ATOM 0 H ILE A 6 56.171 7.197 -1.485 1.00 0.00 H new ATOM 0 HA ILE A 6 56.441 9.447 -1.556 1.00 0.00 H new ATOM 0 HB ILE A 6 58.299 8.172 -2.922 1.00 0.00 H new ATOM 0 HG12 ILE A 6 59.243 10.647 -3.468 1.00 0.00 H new ATOM 0 HG13 ILE A 6 57.829 11.155 -2.566 1.00 0.00 H new ATOM 0 HG21 ILE A 6 58.659 9.128 -5.191 1.00 0.00 H new ATOM 0 HG22 ILE A 6 57.159 8.174 -5.106 1.00 0.00 H new ATOM 0 HG23 ILE A 6 57.085 9.952 -5.087 1.00 0.00 H new ATOM 0 HD11 ILE A 6 59.788 10.912 -1.060 1.00 0.00 H new ATOM 0 HD12 ILE A 6 58.530 9.727 -0.637 1.00 0.00 H new ATOM 0 HD13 ILE A 6 59.966 9.212 -1.553 1.00 0.00 H new ATOM 97 N LYS A 7 55.739 10.914 -3.946 1.00 0.00 N ATOM 98 CA LYS A 7 54.754 11.846 -4.494 1.00 0.00 C ATOM 99 C LYS A 7 53.932 12.199 -3.261 1.00 0.00 C ATOM 100 O LYS A 7 52.731 12.470 -3.275 1.00 0.00 O ATOM 101 CB LYS A 7 53.899 11.191 -5.597 1.00 0.00 C ATOM 102 CG LYS A 7 53.255 12.270 -6.496 1.00 0.00 C ATOM 103 CD LYS A 7 54.240 12.733 -7.582 1.00 0.00 C ATOM 104 CE LYS A 7 53.527 13.691 -8.537 1.00 0.00 C ATOM 105 NZ LYS A 7 52.372 12.993 -9.170 1.00 0.00 N ATOM 0 H LYS A 7 56.716 11.160 -4.103 1.00 0.00 H new ATOM 0 HA LYS A 7 55.194 12.714 -4.984 1.00 0.00 H new ATOM 0 HB2 LYS A 7 54.519 10.529 -6.201 1.00 0.00 H new ATOM 0 HB3 LYS A 7 53.122 10.575 -5.145 1.00 0.00 H new ATOM 0 HG2 LYS A 7 52.354 11.871 -6.962 1.00 0.00 H new ATOM 0 HG3 LYS A 7 52.950 13.122 -5.888 1.00 0.00 H new ATOM 0 HD2 LYS A 7 55.097 13.228 -7.125 1.00 0.00 H new ATOM 0 HD3 LYS A 7 54.624 11.873 -8.131 1.00 0.00 H new ATOM 0 HE2 LYS A 7 53.181 14.571 -7.995 1.00 0.00 H new ATOM 0 HE3 LYS A 7 54.219 14.040 -9.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 52.163 13.431 -10.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 52.607 11.990 -9.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 51.539 13.070 -8.552 1.00 0.00 H new ATOM 119 N GLY A 8 54.695 12.026 -2.188 1.00 0.00 N ATOM 120 CA GLY A 8 54.288 12.126 -0.826 1.00 0.00 C ATOM 121 C GLY A 8 52.881 11.613 -0.616 1.00 0.00 C ATOM 122 O GLY A 8 51.918 12.379 -0.592 1.00 0.00 O ATOM 0 H GLY A 8 55.685 11.796 -2.274 1.00 0.00 H new ATOM 0 HA2 GLY A 8 54.977 11.560 -0.199 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.346 13.166 -0.506 1.00 0.00 H new ATOM 126 N ALA A 9 52.774 10.294 -0.477 1.00 0.00 N ATOM 127 CA ALA A 9 51.487 9.650 -0.282 1.00 0.00 C ATOM 128 C ALA A 9 50.545 10.049 -1.405 1.00 0.00 C ATOM 129 O ALA A 9 49.635 10.843 -1.193 1.00 0.00 O ATOM 130 CB ALA A 9 50.900 10.050 1.063 1.00 0.00 C ATOM 0 H ALA A 9 53.567 9.653 -0.496 1.00 0.00 H new ATOM 0 HA ALA A 9 51.621 8.568 -0.294 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.935 9.561 1.199 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.577 9.744 1.861 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.767 11.131 1.095 1.00 0.00 H new ATOM 136 N ILE A 10 50.792 9.501 -2.601 1.00 0.00 N ATOM 137 CA ILE A 10 49.982 9.808 -3.786 1.00 0.00 C ATOM 138 C ILE A 10 50.203 11.273 -4.187 1.00 0.00 C ATOM 139 O ILE A 10 50.789 11.553 -5.232 1.00 0.00 O ATOM 140 CB ILE A 10 48.453 9.495 -3.546 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.142 8.054 -3.998 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.543 10.471 -4.317 1.00 0.00 C ATOM 143 CD1 ILE A 10 48.988 7.065 -3.191 1.00 0.00 C ATOM 0 H ILE A 10 51.549 8.840 -2.774 1.00 0.00 H new ATOM 0 HA ILE A 10 50.302 9.165 -4.606 1.00 0.00 H new ATOM 0 HB ILE A 10 48.255 9.611 -2.481 1.00 0.00 H new ATOM 0 HG12 ILE A 10 47.083 7.840 -3.858 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.352 7.943 -5.062 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.499 10.223 -4.126 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.740 11.491 -3.986 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.746 10.391 -5.385 1.00 0.00 H new ATOM 0 HD11 ILE A 10 48.765 6.048 -3.513 1.00 0.00 H new ATOM 0 HD12 ILE A 10 50.045 7.274 -3.353 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.756 7.168 -2.131 1.00 0.00 H new ATOM 155 N HIS A 11 49.741 12.197 -3.355 1.00 0.00 N ATOM 156 CA HIS A 11 49.901 13.621 -3.628 1.00 0.00 C ATOM 157 C HIS A 11 49.793 14.397 -2.325 1.00 0.00 C ATOM 158 O HIS A 11 49.837 15.627 -2.309 1.00 0.00 O ATOM 159 CB HIS A 11 48.823 14.099 -4.602 1.00 0.00 C ATOM 160 CG HIS A 11 49.024 15.560 -4.893 1.00 0.00 C ATOM 161 ND1 HIS A 11 50.188 16.045 -5.468 1.00 0.00 N ATOM 162 CD2 HIS A 11 48.220 16.655 -4.693 1.00 0.00 C ATOM 163 CE1 HIS A 11 50.054 17.378 -5.594 1.00 0.00 C ATOM 164 NE2 HIS A 11 48.873 17.802 -5.136 1.00 0.00 N ATOM 0 H HIS A 11 49.252 11.987 -2.485 1.00 0.00 H new ATOM 0 HA HIS A 11 50.879 13.790 -4.078 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.871 13.523 -5.526 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.833 13.935 -4.175 1.00 0.00 H new ATOM 0 HD2 HIS A 11 47.232 16.630 -4.258 1.00 0.00 H new ATOM 0 HE1 HIS A 11 50.809 18.026 -6.014 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.524 18.760 -5.115 1.00 0.00 H new ATOM 172 N GLY A 12 49.650 13.651 -1.229 1.00 0.00 N ATOM 173 CA GLY A 12 49.531 14.239 0.104 1.00 0.00 C ATOM 174 C GLY A 12 48.298 13.738 0.829 1.00 0.00 C ATOM 175 O GLY A 12 47.948 14.242 1.896 1.00 0.00 O ATOM 0 H GLY A 12 49.614 12.632 -1.240 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.419 13.999 0.688 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.488 15.325 0.020 1.00 0.00 H new ATOM 179 N GLY A 13 47.638 12.742 0.247 1.00 0.00 N ATOM 180 CA GLY A 13 46.442 12.183 0.851 1.00 0.00 C ATOM 181 C GLY A 13 45.298 13.177 0.859 1.00 0.00 C ATOM 182 O GLY A 13 44.841 13.606 1.918 1.00 0.00 O ATOM 0 H GLY A 13 47.911 12.310 -0.636 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.143 11.289 0.304 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.662 11.873 1.873 1.00 0.00 H new ATOM 186 N ARG A 14 44.836 13.539 -0.332 1.00 0.00 N ATOM 187 CA ARG A 14 43.737 14.488 -0.463 1.00 0.00 C ATOM 188 C ARG A 14 43.188 14.445 -1.885 1.00 0.00 C ATOM 189 O ARG A 14 42.033 14.794 -2.128 1.00 0.00 O ATOM 190 CB ARG A 14 44.229 15.903 -0.125 1.00 0.00 C ATOM 191 CG ARG A 14 43.108 16.940 -0.332 1.00 0.00 C ATOM 192 CD ARG A 14 41.867 16.573 0.497 1.00 0.00 C ATOM 193 NE ARG A 14 41.055 17.798 0.735 1.00 0.00 N ATOM 194 CZ ARG A 14 41.450 18.684 1.611 1.00 0.00 C ATOM 195 NH1 ARG A 14 41.517 19.944 1.280 1.00 0.00 N ATOM 196 NH2 ARG A 14 41.780 18.307 2.817 1.00 0.00 N ATOM 0 H ARG A 14 45.204 13.191 -1.218 1.00 0.00 H new ATOM 0 HA ARG A 14 42.941 14.218 0.231 1.00 0.00 H new ATOM 0 HB2 ARG A 14 44.573 15.935 0.909 1.00 0.00 H new ATOM 0 HB3 ARG A 14 45.083 16.155 -0.753 1.00 0.00 H new ATOM 0 HG2 ARG A 14 43.464 17.929 -0.044 1.00 0.00 H new ATOM 0 HG3 ARG A 14 42.844 16.991 -1.388 1.00 0.00 H new ATOM 0 HD2 ARG A 14 41.273 15.825 -0.028 1.00 0.00 H new ATOM 0 HD3 ARG A 14 42.168 16.132 1.447 1.00 0.00 H new ATOM 0 HE ARG A 14 40.190 17.946 0.214 1.00 0.00 H new ATOM 0 HH11 ARG A 14 41.261 20.238 0.337 1.00 0.00 H new ATOM 0 HH12 ARG A 14 41.825 20.635 1.964 1.00 0.00 H new ATOM 0 HH21 ARG A 14 41.729 17.321 3.075 1.00 0.00 H new ATOM 0 HH22 ARG A 14 42.088 18.998 3.501 1.00 0.00 H new ATOM 210 N PHE A 15 44.027 14.006 -2.816 1.00 0.00 N ATOM 211 CA PHE A 15 43.622 13.911 -4.213 1.00 0.00 C ATOM 212 C PHE A 15 42.411 12.996 -4.344 1.00 0.00 C ATOM 213 O PHE A 15 41.387 13.382 -4.908 1.00 0.00 O ATOM 214 CB PHE A 15 44.778 13.366 -5.058 1.00 0.00 C ATOM 215 CG PHE A 15 44.339 13.235 -6.499 1.00 0.00 C ATOM 216 CD1 PHE A 15 44.314 14.373 -7.335 1.00 0.00 C ATOM 217 CD2 PHE A 15 43.954 11.976 -7.013 1.00 0.00 C ATOM 218 CE1 PHE A 15 43.904 14.253 -8.680 1.00 0.00 C ATOM 219 CE2 PHE A 15 43.545 11.857 -8.359 1.00 0.00 C ATOM 220 CZ PHE A 15 43.520 12.995 -9.193 1.00 0.00 C ATOM 0 H PHE A 15 44.986 13.712 -2.631 1.00 0.00 H new ATOM 0 HA PHE A 15 43.357 14.906 -4.571 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.637 14.033 -4.989 1.00 0.00 H new ATOM 0 HB3 PHE A 15 45.095 12.396 -4.675 1.00 0.00 H new ATOM 0 HD1 PHE A 15 44.609 15.336 -6.945 1.00 0.00 H new ATOM 0 HD2 PHE A 15 43.973 11.104 -6.376 1.00 0.00 H new ATOM 0 HE1 PHE A 15 43.884 15.124 -9.318 1.00 0.00 H new ATOM 0 HE2 PHE A 15 43.251 10.894 -8.751 1.00 0.00 H new ATOM 0 HZ PHE A 15 43.207 12.904 -10.223 1.00 0.00 H new ATOM 230 N ILE A 16 42.530 11.785 -3.811 1.00 0.00 N ATOM 231 CA ILE A 16 41.431 10.831 -3.869 1.00 0.00 C ATOM 232 C ILE A 16 40.266 11.330 -3.014 1.00 0.00 C ATOM 233 O ILE A 16 39.299 11.876 -3.543 1.00 0.00 O ATOM 234 CB ILE A 16 41.875 9.436 -3.375 1.00 0.00 C ATOM 235 CG1 ILE A 16 43.211 9.074 -4.037 1.00 0.00 C ATOM 236 CG2 ILE A 16 40.814 8.393 -3.750 1.00 0.00 C ATOM 237 CD1 ILE A 16 43.660 7.677 -3.588 1.00 0.00 C ATOM 0 H ILE A 16 43.367 11.444 -3.339 1.00 0.00 H new ATOM 0 HA ILE A 16 41.114 10.742 -4.908 1.00 0.00 H new ATOM 0 HB ILE A 16 41.993 9.450 -2.291 1.00 0.00 H new ATOM 0 HG12 ILE A 16 43.107 9.100 -5.122 1.00 0.00 H new ATOM 0 HG13 ILE A 16 43.969 9.811 -3.772 1.00 0.00 H new ATOM 0 HG21 ILE A 16 41.130 7.410 -3.400 1.00 0.00 H new ATOM 0 HG22 ILE A 16 39.865 8.656 -3.284 1.00 0.00 H new ATOM 0 HG23 ILE A 16 40.692 8.371 -4.833 1.00 0.00 H new ATOM 0 HD11 ILE A 16 44.609 7.430 -4.063 1.00 0.00 H new ATOM 0 HD12 ILE A 16 43.783 7.665 -2.505 1.00 0.00 H new ATOM 0 HD13 ILE A 16 42.908 6.943 -3.876 1.00 0.00 H new ATOM 249 N HIS A 17 40.371 11.158 -1.696 1.00 0.00 N ATOM 250 CA HIS A 17 39.326 11.611 -0.785 1.00 0.00 C ATOM 251 C HIS A 17 39.862 11.558 0.640 1.00 0.00 C ATOM 252 O HIS A 17 39.565 10.629 1.388 1.00 0.00 O ATOM 253 CB HIS A 17 38.074 10.719 -0.914 1.00 0.00 C ATOM 254 CG HIS A 17 37.235 11.158 -2.087 1.00 0.00 C ATOM 255 ND1 HIS A 17 36.754 12.452 -2.207 1.00 0.00 N ATOM 256 CD2 HIS A 17 36.786 10.486 -3.198 1.00 0.00 C ATOM 257 CE1 HIS A 17 36.050 12.519 -3.352 1.00 0.00 C ATOM 258 NE2 HIS A 17 36.039 11.349 -3.995 1.00 0.00 N ATOM 0 H HIS A 17 41.166 10.710 -1.240 1.00 0.00 H new ATOM 0 HA HIS A 17 39.042 12.633 -1.036 1.00 0.00 H new ATOM 0 HB2 HIS A 17 38.373 9.678 -1.041 1.00 0.00 H new ATOM 0 HB3 HIS A 17 37.486 10.772 0.002 1.00 0.00 H new ATOM 0 HD2 HIS A 17 36.982 9.447 -3.419 1.00 0.00 H new ATOM 0 HE1 HIS A 17 35.554 13.410 -3.707 1.00 0.00 H new ATOM 0 HE2 HIS A 17 35.581 11.134 -4.881 1.00 0.00 H new ATOM 266 N GLY A 18 40.672 12.547 0.997 1.00 0.00 N ATOM 267 CA GLY A 18 41.258 12.585 2.319 1.00 0.00 C ATOM 268 C GLY A 18 42.099 11.389 2.578 1.00 0.00 C ATOM 269 O GLY A 18 42.172 10.929 3.686 1.00 0.00 O ATOM 0 H GLY A 18 40.933 13.325 0.391 1.00 0.00 H new ATOM 0 HA2 GLY A 18 41.863 13.486 2.424 1.00 0.00 H new ATOM 0 HA3 GLY A 18 40.467 12.643 3.067 1.00 0.00 H new ATOM 273 N MET A 19 42.732 10.863 1.565 1.00 0.00 N ATOM 274 CA MET A 19 43.551 9.690 1.771 1.00 0.00 C ATOM 275 C MET A 19 42.715 8.487 2.013 1.00 0.00 C ATOM 276 O MET A 19 43.246 7.412 2.294 1.00 0.00 O ATOM 277 CB MET A 19 44.545 9.910 2.942 1.00 0.00 C ATOM 278 CG MET A 19 45.816 9.074 2.734 1.00 0.00 C ATOM 279 SD MET A 19 46.820 9.119 4.240 1.00 0.00 S ATOM 280 CE MET A 19 48.075 7.927 3.711 1.00 0.00 C ATOM 0 H MET A 19 42.702 11.214 0.608 1.00 0.00 H new ATOM 0 HA MET A 19 44.126 9.522 0.860 1.00 0.00 H new ATOM 0 HB2 MET A 19 44.805 10.966 3.012 1.00 0.00 H new ATOM 0 HB3 MET A 19 44.072 9.635 3.885 1.00 0.00 H new ATOM 0 HG2 MET A 19 45.552 8.045 2.491 1.00 0.00 H new ATOM 0 HG3 MET A 19 46.387 9.464 1.891 1.00 0.00 H new ATOM 0 HE1 MET A 19 48.812 7.798 4.504 1.00 0.00 H new ATOM 0 HE2 MET A 19 47.600 6.969 3.498 1.00 0.00 H new ATOM 0 HE3 MET A 19 48.570 8.295 2.812 1.00 0.00 H new ATOM 290 N ILE A 20 41.406 8.676 1.992 1.00 0.00 N ATOM 291 CA ILE A 20 40.508 7.588 2.323 1.00 0.00 C ATOM 292 C ILE A 20 40.821 7.207 3.765 1.00 0.00 C ATOM 293 O ILE A 20 40.076 6.468 4.411 1.00 0.00 O ATOM 294 CB ILE A 20 40.686 6.348 1.409 1.00 0.00 C ATOM 295 CG1 ILE A 20 40.677 6.770 -0.080 1.00 0.00 C ATOM 296 CG2 ILE A 20 39.565 5.336 1.684 1.00 0.00 C ATOM 297 CD1 ILE A 20 39.248 7.044 -0.578 1.00 0.00 C ATOM 0 H ILE A 20 40.950 9.557 1.754 1.00 0.00 H new ATOM 0 HA ILE A 20 39.478 7.915 2.182 1.00 0.00 H new ATOM 0 HB ILE A 20 41.647 5.882 1.628 1.00 0.00 H new ATOM 0 HG12 ILE A 20 41.287 7.664 -0.210 1.00 0.00 H new ATOM 0 HG13 ILE A 20 41.130 5.985 -0.685 1.00 0.00 H new ATOM 0 HG21 ILE A 20 39.694 4.466 1.040 1.00 0.00 H new ATOM 0 HG22 ILE A 20 39.605 5.024 2.728 1.00 0.00 H new ATOM 0 HG23 ILE A 20 38.599 5.799 1.480 1.00 0.00 H new ATOM 0 HD11 ILE A 20 39.278 7.338 -1.627 1.00 0.00 H new ATOM 0 HD12 ILE A 20 38.646 6.141 -0.471 1.00 0.00 H new ATOM 0 HD13 ILE A 20 38.805 7.847 0.011 1.00 0.00 H new ATOM 309 N GLN A 21 41.950 7.754 4.264 1.00 0.00 N ATOM 310 CA GLN A 21 42.395 7.517 5.635 1.00 0.00 C ATOM 311 C GLN A 21 42.293 8.821 6.425 1.00 0.00 C ATOM 312 O GLN A 21 42.577 8.853 7.622 1.00 0.00 O ATOM 313 CB GLN A 21 43.852 7.002 5.639 1.00 0.00 C ATOM 314 CG GLN A 21 43.878 5.483 5.417 1.00 0.00 C ATOM 315 CD GLN A 21 43.178 5.137 4.102 1.00 0.00 C ATOM 316 OE1 GLN A 21 41.928 4.761 4.123 1.00 0.00 O flip ATOM 317 NE2 GLN A 21 43.775 5.206 3.047 1.00 0.00 N flip ATOM 0 H GLN A 21 42.566 8.364 3.727 1.00 0.00 H new ATOM 0 HA GLN A 21 41.762 6.761 6.099 1.00 0.00 H new ATOM 0 HB2 GLN A 21 44.424 7.501 4.857 1.00 0.00 H new ATOM 0 HB3 GLN A 21 44.329 7.246 6.588 1.00 0.00 H new ATOM 0 HG2 GLN A 21 44.908 5.128 5.395 1.00 0.00 H new ATOM 0 HG3 GLN A 21 43.384 4.977 6.246 1.00 0.00 H new ATOM 0 HE21 GLN A 21 44.752 5.500 3.032 1.00 0.00 H new ATOM 0 HE22 GLN A 21 43.300 4.970 2.176 1.00 0.00 H new ATOM 326 N ASN A 22 41.852 9.894 5.751 1.00 0.00 N ATOM 327 CA ASN A 22 41.675 11.188 6.383 1.00 0.00 C ATOM 328 C ASN A 22 40.269 11.632 6.027 1.00 0.00 C ATOM 329 O ASN A 22 39.591 12.298 6.808 1.00 0.00 O ATOM 330 CB ASN A 22 42.745 12.192 5.867 1.00 0.00 C ATOM 331 CG ASN A 22 43.271 13.065 7.016 1.00 0.00 C ATOM 332 OD1 ASN A 22 42.608 13.990 7.444 1.00 0.00 O ATOM 333 ND2 ASN A 22 44.441 12.807 7.532 1.00 0.00 N ATOM 0 H ASN A 22 41.612 9.879 4.760 1.00 0.00 H new ATOM 0 HA ASN A 22 41.801 11.138 7.465 1.00 0.00 H new ATOM 0 HB2 ASN A 22 43.571 11.647 5.410 1.00 0.00 H new ATOM 0 HB3 ASN A 22 42.313 12.825 5.092 1.00 0.00 H new ATOM 0 HD21 ASN A 22 44.800 13.381 8.295 1.00 0.00 H new ATOM 0 HD22 ASN A 22 44.997 12.031 7.173 1.00 0.00 H new ATOM 340 N HIS A 23 39.832 11.229 4.827 1.00 0.00 N ATOM 341 CA HIS A 23 38.483 11.570 4.370 1.00 0.00 C ATOM 342 C HIS A 23 38.176 13.049 4.628 1.00 0.00 C ATOM 343 O HIS A 23 38.711 13.928 3.952 1.00 0.00 O ATOM 344 CB HIS A 23 37.457 10.686 5.089 1.00 0.00 C ATOM 345 CG HIS A 23 36.069 11.055 4.642 1.00 0.00 C ATOM 346 ND1 HIS A 23 35.014 11.186 5.533 1.00 0.00 N ATOM 347 CD2 HIS A 23 35.545 11.323 3.401 1.00 0.00 C ATOM 348 CE1 HIS A 23 33.923 11.520 4.823 1.00 0.00 C ATOM 349 NE2 HIS A 23 34.189 11.617 3.518 1.00 0.00 N ATOM 0 H HIS A 23 40.382 10.678 4.168 1.00 0.00 H new ATOM 0 HA HIS A 23 38.425 11.394 3.296 1.00 0.00 H new ATOM 0 HB2 HIS A 23 37.652 9.636 4.872 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.547 10.811 6.168 1.00 0.00 H new ATOM 0 HD2 HIS A 23 36.100 11.308 2.475 1.00 0.00 H new ATOM 0 HE1 HIS A 23 32.948 11.690 5.256 1.00 0.00 H new ATOM 0 HE2 HIS A 23 33.539 11.855 2.769 1.00 0.00 H new ATOM 357 N HIS A 24 37.314 13.315 5.607 1.00 0.00 N ATOM 358 CA HIS A 24 36.948 14.688 5.939 1.00 0.00 C ATOM 359 C HIS A 24 38.094 15.387 6.663 1.00 0.00 C ATOM 360 O HIS A 24 39.265 15.105 6.410 1.00 0.00 O ATOM 361 CB HIS A 24 35.700 14.694 6.824 1.00 0.00 C ATOM 362 CG HIS A 24 35.211 16.106 6.996 1.00 0.00 C ATOM 363 ND1 HIS A 24 34.815 16.886 5.920 1.00 0.00 N ATOM 364 CD2 HIS A 24 35.046 16.891 8.110 1.00 0.00 C ATOM 365 CE1 HIS A 24 34.434 18.082 6.405 1.00 0.00 C ATOM 366 NE2 HIS A 24 34.554 18.138 7.734 1.00 0.00 N ATOM 0 H HIS A 24 36.860 12.604 6.180 1.00 0.00 H new ATOM 0 HA HIS A 24 36.739 15.225 5.014 1.00 0.00 H new ATOM 0 HB2 HIS A 24 34.920 14.080 6.374 1.00 0.00 H new ATOM 0 HB3 HIS A 24 35.929 14.257 7.796 1.00 0.00 H new ATOM 0 HD2 HIS A 24 35.264 16.588 9.123 1.00 0.00 H new ATOM 0 HE1 HIS A 24 34.075 18.897 5.794 1.00 0.00 H new ATOM 0 HE2 HIS A 24 34.333 18.926 8.343 1.00 0.00 H new TER 374 HIS A 24