USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 146 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 9 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 9 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -95:sc= -1.09 (180deg=-2.79) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.604 3.156 -1.859 1.00 0.00 N ATOM 2 CA GLY A 1 2.946 3.695 -1.977 1.00 0.00 C ATOM 3 C GLY A 1 3.847 2.823 -2.832 1.00 0.00 C ATOM 4 O GLY A 1 4.344 3.262 -3.869 1.00 0.00 O ATOM 0 H2 GLY A 1 0.990 3.593 -2.576 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.896 4.695 -2.409 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.382 3.798 -0.983 1.00 0.00 H new ATOM 8 N LEU A 2 4.057 1.585 -2.394 1.00 0.00 N ATOM 9 CA LEU A 2 4.903 0.648 -3.127 1.00 0.00 C ATOM 10 C LEU A 2 4.171 -0.673 -3.354 1.00 0.00 C ATOM 11 O LEU A 2 3.394 -1.110 -2.507 1.00 0.00 O ATOM 12 CB LEU A 2 6.209 0.397 -2.366 1.00 0.00 C ATOM 13 CG LEU A 2 6.734 1.588 -1.563 1.00 0.00 C ATOM 14 CD1 LEU A 2 6.290 1.491 -0.111 1.00 0.00 C ATOM 15 CD2 LEU A 2 8.250 1.668 -1.654 1.00 0.00 C ATOM 0 H LEU A 2 3.654 1.208 -1.536 1.00 0.00 H new ATOM 0 HA LEU A 2 5.138 1.089 -4.096 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.059 -0.442 -1.686 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.975 0.095 -3.080 1.00 0.00 H new ATOM 0 HG LEU A 2 6.316 2.500 -1.990 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.673 2.347 0.445 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.201 1.485 -0.063 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.677 0.571 0.327 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.605 2.522 -1.076 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.687 0.753 -1.255 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.546 1.787 -2.696 1.00 0.00 H new ATOM 27 N PRO A 3 4.411 -1.330 -4.505 1.00 0.00 N ATOM 28 CA PRO A 3 3.767 -2.605 -4.839 1.00 0.00 C ATOM 29 C PRO A 3 3.750 -3.581 -3.669 1.00 0.00 C ATOM 30 O PRO A 3 2.858 -4.423 -3.564 1.00 0.00 O ATOM 31 CB PRO A 3 4.637 -3.141 -5.974 1.00 0.00 C ATOM 32 CG PRO A 3 5.165 -1.922 -6.648 1.00 0.00 C ATOM 33 CD PRO A 3 5.328 -0.879 -5.571 1.00 0.00 C ATOM 0 HA PRO A 3 2.718 -2.476 -5.104 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.445 -3.765 -5.593 1.00 0.00 H new ATOM 0 HB3 PRO A 3 4.057 -3.755 -6.663 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.118 -2.129 -7.136 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.479 -1.578 -7.422 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.358 -0.826 -5.217 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.064 0.115 -5.933 1.00 0.00 H new ATOM 41 N ILE A 4 4.735 -3.461 -2.788 1.00 0.00 N ATOM 42 CA ILE A 4 4.824 -4.332 -1.624 1.00 0.00 C ATOM 43 C ILE A 4 3.876 -3.865 -0.526 1.00 0.00 C ATOM 44 O ILE A 4 3.563 -2.678 -0.426 1.00 0.00 O ATOM 45 CB ILE A 4 6.257 -4.383 -1.066 1.00 0.00 C ATOM 46 CG1 ILE A 4 6.732 -2.977 -0.698 1.00 0.00 C ATOM 47 CG2 ILE A 4 7.199 -5.018 -2.077 1.00 0.00 C ATOM 48 CD1 ILE A 4 7.585 -2.935 0.552 1.00 0.00 C ATOM 0 H ILE A 4 5.482 -2.770 -2.857 1.00 0.00 H new ATOM 0 HA ILE A 4 4.539 -5.332 -1.950 1.00 0.00 H new ATOM 0 HB ILE A 4 6.258 -4.996 -0.165 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.302 -2.565 -1.531 1.00 0.00 H new ATOM 0 HG13 ILE A 4 5.863 -2.334 -0.557 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.208 -5.046 -1.666 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.868 -6.033 -2.295 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.197 -4.430 -2.995 1.00 0.00 H new ATOM 0 HD11 ILE A 4 7.886 -1.907 0.753 1.00 0.00 H new ATOM 0 HD12 ILE A 4 7.012 -3.317 1.397 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.472 -3.551 0.408 1.00 0.00 H new ATOM 60 N GLY A 5 3.421 -4.803 0.295 1.00 0.00 N ATOM 61 CA GLY A 5 2.512 -4.466 1.374 1.00 0.00 C ATOM 62 C GLY A 5 1.334 -5.418 1.462 1.00 0.00 C ATOM 63 O GLY A 5 1.514 -6.621 1.647 1.00 0.00 O ATOM 0 H GLY A 5 3.665 -5.791 0.233 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.055 -4.477 2.319 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.144 -3.450 1.230 1.00 0.00 H new ATOM 67 N TRP A 6 0.124 -4.877 1.331 1.00 0.00 N ATOM 68 CA TRP A 6 -1.086 -5.691 1.403 1.00 0.00 C ATOM 69 C TRP A 6 -1.915 -5.568 0.125 1.00 0.00 C ATOM 70 O TRP A 6 -2.095 -6.544 -0.602 1.00 0.00 O ATOM 71 CB TRP A 6 -1.930 -5.280 2.611 1.00 0.00 C ATOM 72 CG TRP A 6 -2.974 -6.292 2.973 1.00 0.00 C ATOM 73 CD1 TRP A 6 -4.214 -6.425 2.418 1.00 0.00 C ATOM 74 CD2 TRP A 6 -2.870 -7.309 3.975 1.00 0.00 C ATOM 75 NE1 TRP A 6 -4.887 -7.466 3.010 1.00 0.00 N ATOM 76 CE2 TRP A 6 -4.083 -8.025 3.969 1.00 0.00 C ATOM 77 CE3 TRP A 6 -1.869 -7.688 4.874 1.00 0.00 C ATOM 78 CZ2 TRP A 6 -4.321 -9.095 4.829 1.00 0.00 C ATOM 79 CZ3 TRP A 6 -2.106 -8.749 5.725 1.00 0.00 C ATOM 80 CH2 TRP A 6 -3.323 -9.443 5.698 1.00 0.00 C ATOM 0 H TRP A 6 -0.043 -3.883 1.175 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.781 -6.732 1.513 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.274 -5.122 3.467 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.415 -4.327 2.400 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -4.608 -5.803 1.629 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.831 -7.773 2.774 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.927 -7.160 4.902 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -5.259 -9.630 4.810 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.340 -9.049 6.424 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.476 -10.269 6.377 1.00 0.00 H new ATOM 91 N TRP A 7 -2.425 -4.367 -0.139 1.00 0.00 N ATOM 92 CA TRP A 7 -3.241 -4.129 -1.325 1.00 0.00 C ATOM 93 C TRP A 7 -2.926 -2.775 -1.946 1.00 0.00 C ATOM 94 O TRP A 7 -2.111 -2.015 -1.423 1.00 0.00 O ATOM 95 CB TRP A 7 -4.728 -4.205 -0.970 1.00 0.00 C ATOM 96 CG TRP A 7 -5.550 -4.907 -2.008 1.00 0.00 C ATOM 97 CD1 TRP A 7 -5.304 -6.131 -2.561 1.00 0.00 C ATOM 98 CD2 TRP A 7 -6.752 -4.425 -2.620 1.00 0.00 C ATOM 99 NE1 TRP A 7 -6.279 -6.440 -3.479 1.00 0.00 N ATOM 100 CE2 TRP A 7 -7.180 -5.407 -3.533 1.00 0.00 C ATOM 101 CE3 TRP A 7 -7.509 -3.257 -2.484 1.00 0.00 C ATOM 102 CZ2 TRP A 7 -8.329 -5.257 -4.304 1.00 0.00 C ATOM 103 CZ3 TRP A 7 -8.650 -3.110 -3.250 1.00 0.00 C ATOM 104 CH2 TRP A 7 -9.050 -4.106 -4.150 1.00 0.00 C ATOM 0 H TRP A 7 -2.288 -3.546 0.451 1.00 0.00 H new ATOM 0 HA TRP A 7 -3.006 -4.904 -2.055 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.841 -4.721 -0.017 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -5.114 -3.195 -0.833 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -4.465 -6.764 -2.313 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -6.325 -7.297 -4.030 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -7.207 -2.484 -1.793 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -8.640 -6.023 -4.999 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -9.243 -2.213 -3.153 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -9.947 -3.962 -4.734 1.00 0.00 H new ATOM 115 N ILE A 8 -3.574 -2.482 -3.068 1.00 0.00 N ATOM 116 CA ILE A 8 -3.364 -1.218 -3.773 1.00 0.00 C ATOM 117 C ILE A 8 -3.384 -0.035 -2.813 1.00 0.00 C ATOM 118 O ILE A 8 -3.972 -0.103 -1.737 1.00 0.00 O ATOM 119 CB ILE A 8 -4.420 -0.986 -4.869 1.00 0.00 C ATOM 120 CG1 ILE A 8 -4.644 -2.263 -5.682 1.00 0.00 C ATOM 121 CG2 ILE A 8 -3.991 0.158 -5.778 1.00 0.00 C ATOM 122 CD1 ILE A 8 -5.884 -3.028 -5.276 1.00 0.00 C ATOM 0 H ILE A 8 -4.251 -3.103 -3.512 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.382 -1.291 -4.240 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.362 -0.718 -4.391 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.717 -2.004 -6.738 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.775 -2.911 -5.572 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.746 0.313 -6.549 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.882 1.069 -5.189 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.038 -0.088 -6.247 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.979 -3.921 -5.894 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.806 -3.318 -4.228 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.762 -2.397 -5.413 1.00 0.00 H new ATOM 134 N GLU A 9 -2.729 1.046 -3.218 1.00 0.00 N ATOM 135 CA GLU A 9 -2.649 2.254 -2.406 1.00 0.00 C ATOM 136 C GLU A 9 -3.601 3.323 -2.920 1.00 0.00 C ATOM 137 O GLU A 9 -4.311 3.122 -3.905 1.00 0.00 O ATOM 138 CB GLU A 9 -1.214 2.790 -2.409 1.00 0.00 C ATOM 139 CG GLU A 9 -0.665 3.086 -1.023 1.00 0.00 C ATOM 140 CD GLU A 9 0.705 3.736 -1.068 1.00 0.00 C ATOM 141 OE1 GLU A 9 0.949 4.743 -0.402 1.00 0.00 O ATOM 0 H GLU A 9 -2.242 1.110 -4.112 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.940 1.999 -1.387 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.566 2.063 -2.898 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.178 3.701 -3.006 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.357 3.741 -0.494 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.605 2.158 -0.454 1.00 0.00 H new ATOM 148 N ARG A 10 -3.603 4.461 -2.242 1.00 0.00 N ATOM 149 CA ARG A 10 -4.462 5.578 -2.618 1.00 0.00 C ATOM 150 C ARG A 10 -3.763 6.499 -3.620 1.00 0.00 C ATOM 151 O ARG A 10 -4.344 6.859 -4.644 1.00 0.00 O ATOM 152 CB ARG A 10 -4.871 6.372 -1.376 1.00 0.00 C ATOM 153 CG ARG A 10 -6.101 5.816 -0.678 1.00 0.00 C ATOM 154 CD ARG A 10 -6.097 6.151 0.805 1.00 0.00 C ATOM 155 NE ARG A 10 -7.441 6.123 1.378 1.00 0.00 N ATOM 156 CZ ARG A 10 -8.405 6.980 1.048 1.00 0.00 C ATOM 157 NH1 ARG A 10 -8.178 7.934 0.154 1.00 0.00 N ATOM 158 NH2 ARG A 10 -9.598 6.884 1.618 1.00 0.00 N ATOM 0 H ARG A 10 -3.018 4.637 -1.425 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.354 5.171 -3.093 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.039 6.385 -0.672 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -5.062 7.406 -1.662 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.999 6.223 -1.142 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.137 4.734 -0.808 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.462 5.441 1.335 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.661 7.139 0.952 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.653 5.405 2.071 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.261 8.014 -0.285 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.921 8.587 -0.094 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -9.776 6.154 2.308 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -10.338 7.540 1.366 1.00 0.00 H new ATOM 172 N PRO A 11 -2.506 6.897 -3.347 1.00 0.00 N ATOM 173 CA PRO A 11 -1.753 7.775 -4.239 1.00 0.00 C ATOM 174 C PRO A 11 -1.102 7.016 -5.388 1.00 0.00 C ATOM 175 O PRO A 11 -1.095 7.479 -6.528 1.00 0.00 O ATOM 176 CB PRO A 11 -0.693 8.368 -3.317 1.00 0.00 C ATOM 177 CG PRO A 11 -0.432 7.303 -2.307 1.00 0.00 C ATOM 178 CD PRO A 11 -1.718 6.527 -2.153 1.00 0.00 C ATOM 0 HA PRO A 11 -2.388 8.518 -4.721 1.00 0.00 H new ATOM 0 HB2 PRO A 11 0.213 8.623 -3.867 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.047 9.284 -2.844 1.00 0.00 H new ATOM 0 HG2 PRO A 11 0.377 6.650 -2.633 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -0.126 7.738 -1.356 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.534 5.453 -2.114 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.238 6.795 -1.233 1.00 0.00 H new ATOM 186 N SER A 12 -0.556 5.846 -5.078 1.00 0.00 N ATOM 187 CA SER A 12 0.100 5.013 -6.083 1.00 0.00 C ATOM 188 C SER A 12 0.727 3.777 -5.444 1.00 0.00 C ATOM 189 O SER A 12 1.233 3.834 -4.325 1.00 0.00 O ATOM 190 CB SER A 12 1.173 5.815 -6.821 1.00 0.00 C ATOM 191 OG SER A 12 1.886 6.655 -5.930 1.00 0.00 O ATOM 0 H SER A 12 -0.554 5.451 -4.138 1.00 0.00 H new ATOM 0 HA SER A 12 -0.658 4.688 -6.796 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.865 5.133 -7.315 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.708 6.418 -7.601 1.00 0.00 H new ATOM 0 HG SER A 12 2.567 7.155 -6.426 1.00 0.00 H new ATOM 197 N GLY A 13 0.692 2.661 -6.167 1.00 0.00 N ATOM 198 CA GLY A 13 1.263 1.427 -5.658 1.00 0.00 C ATOM 199 C GLY A 13 0.334 0.702 -4.704 1.00 0.00 C ATOM 200 O GLY A 13 -0.879 0.691 -4.899 1.00 0.00 O ATOM 0 H GLY A 13 0.278 2.590 -7.097 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.503 0.770 -6.494 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.200 1.649 -5.148 1.00 0.00 H new ATOM 204 N TRP A 14 0.911 0.095 -3.669 1.00 0.00 N ATOM 205 CA TRP A 14 0.140 -0.639 -2.670 1.00 0.00 C ATOM 206 C TRP A 14 0.409 -0.075 -1.273 1.00 0.00 C ATOM 207 O TRP A 14 1.338 0.712 -1.088 1.00 0.00 O ATOM 208 CB TRP A 14 0.508 -2.127 -2.702 1.00 0.00 C ATOM 209 CG TRP A 14 -0.171 -2.914 -3.786 1.00 0.00 C ATOM 210 CD1 TRP A 14 -0.579 -2.462 -5.010 1.00 0.00 C ATOM 211 CD2 TRP A 14 -0.508 -4.303 -3.742 1.00 0.00 C ATOM 212 NE1 TRP A 14 -1.158 -3.485 -5.721 1.00 0.00 N ATOM 213 CE2 TRP A 14 -1.124 -4.626 -4.964 1.00 0.00 C ATOM 214 CE3 TRP A 14 -0.350 -5.305 -2.782 1.00 0.00 C ATOM 215 CZ2 TRP A 14 -1.581 -5.910 -5.252 1.00 0.00 C ATOM 216 CZ3 TRP A 14 -0.803 -6.579 -3.068 1.00 0.00 C ATOM 217 CH2 TRP A 14 -1.413 -6.872 -4.294 1.00 0.00 C ATOM 0 H TRP A 14 1.917 0.098 -3.501 1.00 0.00 H new ATOM 0 HA TRP A 14 -0.919 -0.528 -2.903 1.00 0.00 H new ATOM 0 HB2 TRP A 14 1.587 -2.219 -2.826 1.00 0.00 H new ATOM 0 HB3 TRP A 14 0.259 -2.571 -1.738 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.463 -1.449 -5.366 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.549 -3.407 -6.660 1.00 0.00 H new ATOM 0 HE3 TRP A 14 0.118 -5.088 -1.833 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.051 -6.138 -6.197 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.685 -7.362 -2.334 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.758 -7.877 -4.487 1.00 0.00 H new ATOM 228 N TYR A 15 -0.392 -0.485 -0.290 1.00 0.00 N ATOM 229 CA TYR A 15 -0.209 -0.013 1.083 1.00 0.00 C ATOM 230 C TYR A 15 0.186 -1.161 2.004 1.00 0.00 C ATOM 231 O TYR A 15 0.267 -2.312 1.578 1.00 0.00 O ATOM 232 CB TYR A 15 -1.482 0.666 1.609 1.00 0.00 C ATOM 233 CG TYR A 15 -2.676 -0.255 1.749 1.00 0.00 C ATOM 234 CD1 TYR A 15 -2.685 -1.295 2.673 1.00 0.00 C ATOM 235 CD2 TYR A 15 -3.802 -0.077 0.956 1.00 0.00 C ATOM 236 CE1 TYR A 15 -3.779 -2.130 2.797 1.00 0.00 C ATOM 237 CE2 TYR A 15 -4.900 -0.908 1.076 1.00 0.00 C ATOM 238 CZ TYR A 15 -4.884 -1.933 1.996 1.00 0.00 C ATOM 239 OH TYR A 15 -5.976 -2.761 2.118 1.00 0.00 O ATOM 0 H TYR A 15 -1.167 -1.136 -0.416 1.00 0.00 H new ATOM 0 HA TYR A 15 0.596 0.722 1.073 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -1.266 1.110 2.581 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.746 1.483 0.937 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.823 -1.452 3.304 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -3.820 0.725 0.233 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.769 -2.934 3.518 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -5.767 -0.754 0.451 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.668 -2.485 1.482 1.00 0.00 H new ATOM 249 N PHE A 16 0.428 -0.838 3.271 1.00 0.00 N ATOM 250 CA PHE A 16 0.813 -1.842 4.257 1.00 0.00 C ATOM 251 C PHE A 16 -0.201 -1.897 5.397 1.00 0.00 C ATOM 252 O PHE A 16 -0.868 -0.906 5.693 1.00 0.00 O ATOM 253 CB PHE A 16 2.204 -1.531 4.814 1.00 0.00 C ATOM 254 CG PHE A 16 3.309 -2.270 4.115 1.00 0.00 C ATOM 255 CD1 PHE A 16 3.786 -1.833 2.890 1.00 0.00 C ATOM 256 CD2 PHE A 16 3.873 -3.400 4.685 1.00 0.00 C ATOM 257 CE1 PHE A 16 4.802 -2.511 2.245 1.00 0.00 C ATOM 258 CE2 PHE A 16 4.891 -4.082 4.044 1.00 0.00 C ATOM 259 CZ PHE A 16 5.356 -3.636 2.822 1.00 0.00 C ATOM 0 H PHE A 16 0.364 0.111 3.639 1.00 0.00 H new ATOM 0 HA PHE A 16 0.835 -2.813 3.763 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.387 -0.459 4.734 1.00 0.00 H new ATOM 0 HB3 PHE A 16 2.226 -1.780 5.875 1.00 0.00 H new ATOM 0 HD1 PHE A 16 3.359 -0.952 2.434 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.514 -3.752 5.641 1.00 0.00 H new ATOM 0 HE1 PHE A 16 5.163 -2.161 1.289 1.00 0.00 H new ATOM 0 HE2 PHE A 16 5.322 -4.962 4.498 1.00 0.00 H new ATOM 0 HZ PHE A 16 6.151 -4.166 2.319 1.00 0.00 H new ATOM 269 N PRO A 17 -0.332 -3.062 6.054 1.00 0.00 N ATOM 270 CA PRO A 17 -1.271 -3.240 7.165 1.00 0.00 C ATOM 271 C PRO A 17 -0.774 -2.593 8.454 1.00 0.00 C ATOM 272 O PRO A 17 -0.601 -3.265 9.472 1.00 0.00 O ATOM 273 CB PRO A 17 -1.341 -4.758 7.318 1.00 0.00 C ATOM 274 CG PRO A 17 -0.010 -5.241 6.857 1.00 0.00 C ATOM 275 CD PRO A 17 0.424 -4.298 5.767 1.00 0.00 C ATOM 0 HA PRO A 17 -2.235 -2.771 6.969 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.531 -5.044 8.352 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.146 -5.181 6.717 1.00 0.00 H new ATOM 0 HG2 PRO A 17 0.708 -5.245 7.677 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -0.074 -6.263 6.485 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.500 -4.125 5.792 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.188 -4.692 4.779 1.00 0.00 H new ATOM 283 N ILE A 18 -0.542 -1.285 8.406 1.00 0.00 N ATOM 284 CA ILE A 18 -0.063 -0.549 9.569 1.00 0.00 C ATOM 285 C ILE A 18 -1.170 0.319 10.163 1.00 0.00 C ATOM 286 CB ILE A 18 1.146 0.341 9.212 1.00 0.00 C ATOM 287 CG1 ILE A 18 1.721 0.989 10.473 1.00 0.00 C ATOM 288 CG2 ILE A 18 0.747 1.403 8.196 1.00 0.00 C ATOM 289 CD1 ILE A 18 2.584 0.056 11.292 1.00 0.00 C ATOM 0 H ILE A 18 -0.678 -0.713 7.573 1.00 0.00 H new ATOM 0 HA ILE A 18 0.249 -1.287 10.308 1.00 0.00 H new ATOM 0 HB ILE A 18 1.917 -0.286 8.765 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.311 1.860 10.187 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.900 1.350 11.093 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.612 2.021 7.957 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.384 0.920 7.289 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.041 2.029 8.614 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.957 0.583 12.170 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.992 -0.803 11.608 1.00 0.00 H new ATOM 0 HD13 ILE A 18 3.425 -0.285 10.689 1.00 0.00 H new TER 301 ILE A 18