USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 161 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-1.9!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.633 0.642 -0.960 1.00 72.32 N ATOM 2 CA LEU A 1 2.289 0.074 -0.991 1.00 64.41 C ATOM 3 C LEU A 1 2.249 -1.182 -1.856 1.00 30.11 C ATOM 4 O LEU A 1 2.262 -1.103 -3.084 1.00 25.54 O ATOM 5 CB LEU A 1 1.291 1.104 -1.521 1.00 52.10 C ATOM 6 CG LEU A 1 -0.150 0.956 -1.031 1.00 71.01 C ATOM 7 CD1 LEU A 1 -0.346 1.696 0.283 1.00 23.53 C ATOM 8 CD2 LEU A 1 -1.126 1.465 -2.082 1.00 43.31 C ATOM 0 H1 LEU A 1 3.636 1.495 -0.366 1.00 72.32 H new ATOM 0 H2 LEU A 1 4.296 -0.056 -0.566 1.00 72.32 H new ATOM 0 H3 LEU A 1 3.927 0.892 -1.926 1.00 72.32 H new ATOM 0 HA LEU A 1 2.013 -0.199 0.027 1.00 64.41 H new ATOM 0 HB2 LEU A 1 1.646 2.098 -1.249 1.00 52.10 H new ATOM 0 HB3 LEU A 1 1.290 1.053 -2.610 1.00 52.10 H new ATOM 0 HG LEU A 1 -0.348 -0.102 -0.862 1.00 71.01 H new ATOM 0 HD11 LEU A 1 -1.377 1.579 0.616 1.00 23.53 H new ATOM 0 HD12 LEU A 1 0.327 1.285 1.036 1.00 23.53 H new ATOM 0 HD13 LEU A 1 -0.128 2.754 0.140 1.00 23.53 H new ATOM 0 HD21 LEU A 1 -2.146 1.352 -1.716 1.00 43.31 H new ATOM 0 HD22 LEU A 1 -0.927 2.518 -2.283 1.00 43.31 H new ATOM 0 HD23 LEU A 1 -1.004 0.891 -3.000 1.00 43.31 H new ATOM 20 N GLY A 2 2.197 -2.341 -1.206 1.00 2.01 N ATOM 21 CA GLY A 2 2.153 -3.597 -1.931 1.00 62.14 C ATOM 22 C GLY A 2 3.519 -4.241 -2.059 1.00 45.13 C ATOM 23 O GLY A 2 3.728 -5.110 -2.906 1.00 43.33 O ATOM 0 H GLY A 2 2.185 -2.432 -0.190 1.00 2.01 H new ATOM 0 HA2 GLY A 2 1.477 -4.284 -1.421 1.00 62.14 H new ATOM 0 HA3 GLY A 2 1.741 -3.425 -2.925 1.00 62.14 H new ATOM 27 N LYS A 3 4.454 -3.814 -1.217 1.00 42.42 N ATOM 28 CA LYS A 3 5.809 -4.353 -1.239 1.00 33.11 C ATOM 29 C LYS A 3 5.972 -5.456 -0.198 1.00 33.11 C ATOM 30 O LYS A 3 6.665 -6.446 -0.432 1.00 73.52 O ATOM 31 CB LYS A 3 6.827 -3.240 -0.982 1.00 62.20 C ATOM 32 CG LYS A 3 7.716 -2.942 -2.177 1.00 3.22 C ATOM 33 CD LYS A 3 9.145 -3.398 -1.936 1.00 65.52 C ATOM 34 CE LYS A 3 9.752 -4.015 -3.188 1.00 11.53 C ATOM 35 NZ LYS A 3 11.208 -4.282 -3.025 1.00 33.14 N ATOM 0 H LYS A 3 4.298 -3.095 -0.510 1.00 42.42 H new ATOM 0 HA LYS A 3 5.988 -4.779 -2.226 1.00 33.11 H new ATOM 0 HB2 LYS A 3 6.296 -2.331 -0.699 1.00 62.20 H new ATOM 0 HB3 LYS A 3 7.453 -3.520 -0.135 1.00 62.20 H new ATOM 0 HG2 LYS A 3 7.318 -3.441 -3.061 1.00 3.22 H new ATOM 0 HG3 LYS A 3 7.704 -1.872 -2.382 1.00 3.22 H new ATOM 0 HD2 LYS A 3 9.750 -2.549 -1.617 1.00 65.52 H new ATOM 0 HD3 LYS A 3 9.164 -4.126 -1.125 1.00 65.52 H new ATOM 0 HE2 LYS A 3 9.236 -4.946 -3.421 1.00 11.53 H new ATOM 0 HE3 LYS A 3 9.598 -3.345 -4.034 1.00 11.53 H new ATOM 0 HZ1 LYS A 3 11.584 -4.702 -3.899 1.00 33.14 H new ATOM 0 HZ2 LYS A 3 11.705 -3.390 -2.828 1.00 33.14 H new ATOM 0 HZ3 LYS A 3 11.354 -4.941 -2.234 1.00 33.14 H new ATOM 49 N TYR A 4 5.328 -5.279 0.951 1.00 45.24 N ATOM 50 CA TYR A 4 5.403 -6.259 2.028 1.00 42.14 C ATOM 51 C TYR A 4 4.595 -7.507 1.686 1.00 42.15 C ATOM 52 O TYR A 4 5.107 -8.625 1.741 1.00 51.43 O ATOM 53 CB TYR A 4 4.894 -5.651 3.335 1.00 12.53 C ATOM 54 CG TYR A 4 4.876 -4.139 3.333 1.00 5.45 C ATOM 55 CD1 TYR A 4 6.006 -3.411 3.688 1.00 62.15 C ATOM 56 CD2 TYR A 4 3.731 -3.438 2.979 1.00 54.41 C ATOM 57 CE1 TYR A 4 5.995 -2.030 3.688 1.00 1.30 C ATOM 58 CE2 TYR A 4 3.711 -2.056 2.975 1.00 32.31 C ATOM 59 CZ TYR A 4 4.845 -1.357 3.331 1.00 43.14 C ATOM 60 OH TYR A 4 4.829 0.019 3.329 1.00 1.15 O ATOM 0 H TYR A 4 4.748 -4.466 1.160 1.00 45.24 H new ATOM 0 HA TYR A 4 6.447 -6.547 2.151 1.00 42.14 H new ATOM 0 HB2 TYR A 4 3.886 -6.018 3.528 1.00 12.53 H new ATOM 0 HB3 TYR A 4 5.522 -5.997 4.156 1.00 12.53 H new ATOM 0 HD1 TYR A 4 6.908 -3.934 3.969 1.00 62.15 H new ATOM 0 HD2 TYR A 4 2.840 -3.982 2.702 1.00 54.41 H new ATOM 0 HE1 TYR A 4 6.882 -1.480 3.966 1.00 1.30 H new ATOM 0 HE2 TYR A 4 2.812 -1.527 2.695 1.00 32.31 H new ATOM 0 HH TYR A 4 3.944 0.335 3.052 1.00 1.15 H new ATOM 70 N GLU A 5 3.330 -7.306 1.332 1.00 74.14 N ATOM 71 CA GLU A 5 2.450 -8.415 0.980 1.00 1.15 C ATOM 72 C GLU A 5 2.980 -9.164 -0.239 1.00 32.54 C ATOM 73 O GLU A 5 2.454 -10.213 -0.611 1.00 51.35 O ATOM 74 CB GLU A 5 1.035 -7.904 0.704 1.00 74.24 C ATOM 75 CG GLU A 5 0.383 -7.236 1.903 1.00 70.52 C ATOM 76 CD GLU A 5 -1.092 -6.958 1.686 1.00 63.13 C ATOM 77 OE1 GLU A 5 -1.912 -7.863 1.947 1.00 44.13 O ATOM 78 OE2 GLU A 5 -1.425 -5.834 1.255 1.00 75.43 O ATOM 0 H GLU A 5 2.891 -6.387 1.281 1.00 74.14 H new ATOM 0 HA GLU A 5 2.421 -9.105 1.824 1.00 1.15 H new ATOM 0 HB2 GLU A 5 1.069 -7.194 -0.122 1.00 74.24 H new ATOM 0 HB3 GLU A 5 0.413 -8.739 0.381 1.00 74.24 H new ATOM 0 HG2 GLU A 5 0.504 -7.873 2.779 1.00 70.52 H new ATOM 0 HG3 GLU A 5 0.898 -6.299 2.117 1.00 70.52 H new ATOM 85 N GLN A 6 4.023 -8.618 -0.855 1.00 22.25 N ATOM 86 CA GLN A 6 4.623 -9.234 -2.032 1.00 61.21 C ATOM 87 C GLN A 6 5.794 -10.130 -1.641 1.00 42.41 C ATOM 88 O GLN A 6 6.017 -11.178 -2.248 1.00 14.15 O ATOM 89 CB GLN A 6 5.093 -8.159 -3.013 1.00 4.42 C ATOM 90 CG GLN A 6 5.398 -8.694 -4.403 1.00 4.15 C ATOM 91 CD GLN A 6 6.882 -8.694 -4.715 1.00 52.03 C ATOM 92 OE1 GLN A 6 7.680 -9.294 -3.994 1.00 50.45 O ATOM 93 NE2 GLN A 6 7.259 -8.020 -5.795 1.00 44.32 N ATOM 0 H GLN A 6 4.470 -7.750 -0.559 1.00 22.25 H new ATOM 0 HA GLN A 6 3.864 -9.850 -2.515 1.00 61.21 H new ATOM 0 HB2 GLN A 6 4.326 -7.389 -3.090 1.00 4.42 H new ATOM 0 HB3 GLN A 6 5.987 -7.680 -2.613 1.00 4.42 H new ATOM 0 HG2 GLN A 6 5.012 -9.710 -4.490 1.00 4.15 H new ATOM 0 HG3 GLN A 6 4.875 -8.090 -5.144 1.00 4.15 H new ATOM 0 HE21 GLN A 6 6.563 -7.537 -6.364 1.00 44.32 H new ATOM 0 HE22 GLN A 6 8.244 -7.985 -6.056 1.00 44.32 H new ATOM 102 N TYR A 7 6.540 -9.710 -0.625 1.00 51.32 N ATOM 103 CA TYR A 7 7.690 -10.472 -0.155 1.00 63.30 C ATOM 104 C TYR A 7 7.337 -11.277 1.092 1.00 64.41 C ATOM 105 O TYR A 7 8.012 -12.252 1.426 1.00 34.12 O ATOM 106 CB TYR A 7 8.862 -9.536 0.144 1.00 40.43 C ATOM 107 CG TYR A 7 8.884 -9.028 1.568 1.00 72.31 C ATOM 108 CD1 TYR A 7 9.254 -9.860 2.617 1.00 22.32 C ATOM 109 CD2 TYR A 7 8.535 -7.716 1.864 1.00 32.30 C ATOM 110 CE1 TYR A 7 9.275 -9.401 3.920 1.00 73.12 C ATOM 111 CE2 TYR A 7 8.554 -7.248 3.164 1.00 72.14 C ATOM 112 CZ TYR A 7 8.924 -8.094 4.188 1.00 70.30 C ATOM 113 OH TYR A 7 8.944 -7.633 5.484 1.00 5.32 O ATOM 0 H TYR A 7 6.368 -8.846 -0.111 1.00 51.32 H new ATOM 0 HA TYR A 7 7.980 -11.166 -0.944 1.00 63.30 H new ATOM 0 HB2 TYR A 7 9.796 -10.060 -0.060 1.00 40.43 H new ATOM 0 HB3 TYR A 7 8.819 -8.685 -0.536 1.00 40.43 H new ATOM 0 HD1 TYR A 7 9.530 -10.883 2.410 1.00 22.32 H new ATOM 0 HD2 TYR A 7 8.244 -7.051 1.064 1.00 32.30 H new ATOM 0 HE1 TYR A 7 9.564 -10.061 4.724 1.00 73.12 H new ATOM 0 HE2 TYR A 7 8.281 -6.225 3.377 1.00 72.14 H new ATOM 0 HH TYR A 7 8.671 -6.692 5.501 1.00 5.32 H new ATOM 123 N ILE A 8 6.276 -10.863 1.775 1.00 10.41 N ATOM 124 CA ILE A 8 5.832 -11.545 2.984 1.00 74.21 C ATOM 125 C ILE A 8 4.876 -12.686 2.651 1.00 13.23 C ATOM 126 O ILE A 8 4.612 -13.553 3.485 1.00 40.05 O ATOM 127 CB ILE A 8 5.136 -10.574 3.955 1.00 14.24 C ATOM 128 CG1 ILE A 8 5.218 -11.104 5.388 1.00 25.32 C ATOM 129 CG2 ILE A 8 3.686 -10.363 3.546 1.00 74.32 C ATOM 130 CD1 ILE A 8 6.384 -10.545 6.173 1.00 10.43 C ATOM 0 H ILE A 8 5.707 -10.058 1.512 1.00 10.41 H new ATOM 0 HA ILE A 8 6.723 -11.949 3.464 1.00 74.21 H new ATOM 0 HB ILE A 8 5.649 -9.613 3.913 1.00 14.24 H new ATOM 0 HG12 ILE A 8 4.291 -10.864 5.909 1.00 25.32 H new ATOM 0 HG13 ILE A 8 5.296 -12.191 5.361 1.00 25.32 H new ATOM 0 HG21 ILE A 8 3.208 -9.674 4.242 1.00 74.32 H new ATOM 0 HG22 ILE A 8 3.649 -9.946 2.540 1.00 74.32 H new ATOM 0 HG23 ILE A 8 3.161 -11.318 3.562 1.00 74.32 H new ATOM 0 HD11 ILE A 8 6.380 -10.964 7.179 1.00 10.43 H new ATOM 0 HD12 ILE A 8 7.317 -10.807 5.675 1.00 10.43 H new ATOM 0 HD13 ILE A 8 6.297 -9.460 6.231 1.00 10.43 H new ATOM 142 N LYS A 9 4.360 -12.680 1.427 1.00 51.02 N ATOM 143 CA LYS A 9 3.435 -13.715 0.981 1.00 62.33 C ATOM 144 C LYS A 9 4.183 -14.997 0.628 1.00 73.21 C ATOM 145 O LYS A 9 3.569 -16.029 0.354 1.00 44.35 O ATOM 146 CB LYS A 9 2.637 -13.228 -0.231 1.00 3.32 C ATOM 147 CG LYS A 9 3.506 -12.830 -1.411 1.00 63.14 C ATOM 148 CD LYS A 9 2.701 -12.763 -2.698 1.00 44.35 C ATOM 149 CE LYS A 9 2.609 -14.124 -3.370 1.00 33.42 C ATOM 150 NZ LYS A 9 1.241 -14.392 -3.895 1.00 1.20 N ATOM 0 H LYS A 9 4.567 -11.969 0.725 1.00 51.02 H new ATOM 0 HA LYS A 9 2.747 -13.929 1.799 1.00 62.33 H new ATOM 0 HB2 LYS A 9 1.952 -14.015 -0.544 1.00 3.32 H new ATOM 0 HB3 LYS A 9 2.028 -12.374 0.065 1.00 3.32 H new ATOM 0 HG2 LYS A 9 3.964 -11.860 -1.216 1.00 63.14 H new ATOM 0 HG3 LYS A 9 4.318 -13.549 -1.525 1.00 63.14 H new ATOM 0 HD2 LYS A 9 1.698 -12.394 -2.482 1.00 44.35 H new ATOM 0 HD3 LYS A 9 3.163 -12.050 -3.381 1.00 44.35 H new ATOM 0 HE2 LYS A 9 3.328 -14.175 -4.188 1.00 33.42 H new ATOM 0 HE3 LYS A 9 2.883 -14.901 -2.656 1.00 33.42 H new ATOM 0 HZ1 LYS A 9 1.219 -15.329 -4.346 1.00 1.20 H new ATOM 0 HZ2 LYS A 9 0.558 -14.369 -3.111 1.00 1.20 H new ATOM 0 HZ3 LYS A 9 0.989 -13.665 -4.595 1.00 1.20 H new ATOM 164 N TRP A 10 5.509 -14.925 0.638 1.00 33.14 N ATOM 165 CA TRP A 10 6.339 -16.081 0.321 1.00 64.22 C ATOM 166 C TRP A 10 6.253 -17.132 1.422 1.00 64.32 C ATOM 167 O TRP A 10 5.877 -18.281 1.188 1.00 22.11 O ATOM 168 CB TRP A 10 7.794 -15.651 0.122 1.00 54.11 C ATOM 169 CG TRP A 10 8.121 -15.304 -1.299 1.00 25.01 C ATOM 170 CD1 TRP A 10 8.325 -14.055 -1.811 1.00 44.34 C ATOM 171 CD2 TRP A 10 8.281 -16.218 -2.389 1.00 60.12 C ATOM 172 NE1 TRP A 10 8.602 -14.137 -3.155 1.00 21.12 N ATOM 173 CE2 TRP A 10 8.582 -15.453 -3.533 1.00 72.44 C ATOM 174 CE3 TRP A 10 8.201 -17.608 -2.510 1.00 42.01 C ATOM 175 CZ2 TRP A 10 8.801 -16.034 -4.780 1.00 12.22 C ATOM 176 CZ3 TRP A 10 8.419 -18.182 -3.748 1.00 34.51 C ATOM 177 CH2 TRP A 10 8.716 -17.397 -4.869 1.00 43.32 C ATOM 0 H TRP A 10 6.032 -14.079 0.862 1.00 33.14 H new ATOM 0 HA TRP A 10 5.967 -16.521 -0.605 1.00 64.22 H new ATOM 0 HB2 TRP A 10 8.001 -14.789 0.756 1.00 54.11 H new ATOM 0 HB3 TRP A 10 8.452 -16.455 0.453 1.00 54.11 H new ATOM 0 HD1 TRP A 10 8.276 -13.137 -1.244 1.00 44.34 H new ATOM 0 HE1 TRP A 10 8.792 -13.346 -3.771 1.00 21.12 H new ATOM 0 HE3 TRP A 10 7.973 -18.222 -1.652 1.00 42.01 H new ATOM 0 HZ2 TRP A 10 9.030 -15.430 -5.646 1.00 12.22 H new ATOM 0 HZ3 TRP A 10 8.359 -19.255 -3.853 1.00 34.51 H new ATOM 0 HH2 TRP A 10 8.881 -17.877 -5.822 1.00 43.32 H new ATOM 188 N PRO A 11 6.609 -16.733 2.652 1.00 64.12 N ATOM 189 CA PRO A 11 6.580 -17.627 3.814 1.00 53.44 C ATOM 190 C PRO A 11 5.158 -17.983 4.234 1.00 22.34 C ATOM 191 O PRO A 11 4.869 -19.133 4.566 1.00 62.01 O ATOM 192 CB PRO A 11 7.272 -16.809 4.907 1.00 21.43 C ATOM 193 CG PRO A 11 7.066 -15.389 4.507 1.00 71.31 C ATOM 194 CD PRO A 11 7.068 -15.379 3.003 1.00 12.42 C ATOM 0 HA PRO A 11 7.063 -18.582 3.607 1.00 53.44 H new ATOM 0 HB2 PRO A 11 6.839 -17.011 5.887 1.00 21.43 H new ATOM 0 HB3 PRO A 11 8.333 -17.052 4.971 1.00 21.43 H new ATOM 0 HG2 PRO A 11 6.124 -15.006 4.899 1.00 71.31 H new ATOM 0 HG3 PRO A 11 7.858 -14.753 4.903 1.00 71.31 H new ATOM 0 HD2 PRO A 11 6.402 -14.613 2.605 1.00 12.42 H new ATOM 0 HD3 PRO A 11 8.062 -15.176 2.604 1.00 12.42 H new ATOM 202 N TRP A 12 4.275 -16.991 4.218 1.00 22.44 N ATOM 203 CA TRP A 12 2.883 -17.202 4.598 1.00 12.33 C ATOM 204 C TRP A 12 2.290 -18.394 3.856 1.00 62.31 C ATOM 205 O TRP A 12 1.436 -19.106 4.386 1.00 3.50 O ATOM 206 CB TRP A 12 2.059 -15.945 4.311 1.00 70.52 C ATOM 207 CG TRP A 12 2.482 -14.759 5.123 1.00 51.00 C ATOM 208 CD1 TRP A 12 2.081 -13.465 4.953 1.00 13.44 C ATOM 209 CD2 TRP A 12 3.389 -14.758 6.230 1.00 24.04 C ATOM 210 NE1 TRP A 12 2.684 -12.659 5.889 1.00 62.02 N ATOM 211 CE2 TRP A 12 3.491 -13.428 6.685 1.00 61.55 C ATOM 212 CE3 TRP A 12 4.124 -15.751 6.884 1.00 42.11 C ATOM 213 CZ2 TRP A 12 4.299 -13.069 7.760 1.00 32.32 C ATOM 214 CZ3 TRP A 12 4.926 -15.393 7.951 1.00 14.22 C ATOM 215 CH2 TRP A 12 5.007 -14.062 8.381 1.00 2.34 C ATOM 0 H TRP A 12 4.498 -16.033 3.946 1.00 22.44 H new ATOM 0 HA TRP A 12 2.852 -17.413 5.667 1.00 12.33 H new ATOM 0 HB2 TRP A 12 2.141 -15.699 3.252 1.00 70.52 H new ATOM 0 HB3 TRP A 12 1.008 -16.155 4.509 1.00 70.52 H new ATOM 0 HD1 TRP A 12 1.391 -13.125 4.195 1.00 13.44 H new ATOM 0 HE1 TRP A 12 2.552 -11.651 5.977 1.00 62.02 H new ATOM 0 HE3 TRP A 12 4.066 -16.780 6.561 1.00 42.11 H new ATOM 0 HZ2 TRP A 12 4.365 -12.043 8.092 1.00 32.32 H new ATOM 0 HZ3 TRP A 12 5.500 -16.152 8.462 1.00 14.22 H new ATOM 0 HH2 TRP A 12 5.641 -13.815 9.220 1.00 2.34 H new ATOM 226 N TYR A 13 2.748 -18.608 2.627 1.00 11.34 N ATOM 227 CA TYR A 13 2.261 -19.714 1.812 1.00 53.44 C ATOM 228 C TYR A 13 2.145 -20.991 2.638 1.00 11.42 C ATOM 229 O TYR A 13 1.072 -21.587 2.735 1.00 50.51 O ATOM 230 CB TYR A 13 3.193 -19.946 0.621 1.00 31.13 C ATOM 231 CG TYR A 13 2.668 -19.380 -0.679 1.00 35.42 C ATOM 232 CD1 TYR A 13 2.038 -18.142 -0.716 1.00 44.01 C ATOM 233 CD2 TYR A 13 2.799 -20.084 -1.869 1.00 62.33 C ATOM 234 CE1 TYR A 13 1.556 -17.621 -1.901 1.00 62.24 C ATOM 235 CE2 TYR A 13 2.321 -19.571 -3.059 1.00 44.33 C ATOM 236 CZ TYR A 13 1.701 -18.339 -3.070 1.00 75.13 C ATOM 237 OH TYR A 13 1.222 -17.825 -4.253 1.00 51.35 O ATOM 0 H TYR A 13 3.456 -18.030 2.174 1.00 11.34 H new ATOM 0 HA TYR A 13 1.269 -19.451 1.444 1.00 53.44 H new ATOM 0 HB2 TYR A 13 4.163 -19.498 0.837 1.00 31.13 H new ATOM 0 HB3 TYR A 13 3.356 -21.017 0.501 1.00 31.13 H new ATOM 0 HD1 TYR A 13 1.923 -17.577 0.198 1.00 44.01 H new ATOM 0 HD2 TYR A 13 3.283 -21.049 -1.864 1.00 62.33 H new ATOM 0 HE1 TYR A 13 1.069 -16.657 -1.912 1.00 62.24 H new ATOM 0 HE2 TYR A 13 2.432 -20.131 -3.976 1.00 44.33 H new ATOM 0 HH TYR A 13 1.405 -18.455 -4.981 1.00 51.35 H new ATOM 247 N VAL A 14 3.259 -21.405 3.234 1.00 74.20 N ATOM 248 CA VAL A 14 3.284 -22.610 4.054 1.00 34.25 C ATOM 249 C VAL A 14 2.037 -22.707 4.927 1.00 61.01 C ATOM 250 O VAL A 14 1.533 -23.799 5.188 1.00 62.44 O ATOM 251 CB VAL A 14 4.532 -22.650 4.956 1.00 40.42 C ATOM 252 CG1 VAL A 14 5.798 -22.529 4.121 1.00 73.12 C ATOM 253 CG2 VAL A 14 4.467 -21.548 6.003 1.00 25.21 C ATOM 0 H VAL A 14 4.156 -20.924 3.164 1.00 74.20 H new ATOM 0 HA VAL A 14 3.312 -23.458 3.369 1.00 34.25 H new ATOM 0 HB VAL A 14 4.556 -23.610 5.472 1.00 40.42 H new ATOM 0 HG11 VAL A 14 6.669 -22.559 4.775 1.00 73.12 H new ATOM 0 HG12 VAL A 14 5.847 -23.356 3.413 1.00 73.12 H new ATOM 0 HG13 VAL A 14 5.786 -21.585 3.576 1.00 73.12 H new ATOM 0 HG21 VAL A 14 5.356 -21.591 6.632 1.00 25.21 H new ATOM 0 HG22 VAL A 14 4.419 -20.578 5.508 1.00 25.21 H new ATOM 0 HG23 VAL A 14 3.579 -21.685 6.620 1.00 25.21 H new ATOM 263 N TRP A 15 1.545 -21.558 5.375 1.00 52.24 N ATOM 264 CA TRP A 15 0.356 -21.513 6.218 1.00 13.10 C ATOM 265 C TRP A 15 -0.909 -21.421 5.372 1.00 51.35 C ATOM 266 O TRP A 15 -1.821 -22.237 5.509 1.00 20.30 O ATOM 267 CB TRP A 15 0.430 -20.324 7.177 1.00 2.40 C ATOM 268 CG TRP A 15 -0.862 -20.049 7.885 1.00 73.25 C ATOM 269 CD1 TRP A 15 -1.787 -19.097 7.562 1.00 20.22 C ATOM 270 CD2 TRP A 15 -1.372 -20.733 9.035 1.00 45.12 C ATOM 271 NE1 TRP A 15 -2.840 -19.148 8.443 1.00 55.00 N ATOM 272 CE2 TRP A 15 -2.610 -20.143 9.355 1.00 32.43 C ATOM 273 CE3 TRP A 15 -0.903 -21.787 9.824 1.00 51.32 C ATOM 274 CZ2 TRP A 15 -3.383 -20.573 10.431 1.00 64.30 C ATOM 275 CZ3 TRP A 15 -1.671 -22.212 10.891 1.00 3.03 C ATOM 276 CH2 TRP A 15 -2.900 -21.607 11.187 1.00 45.24 C ATOM 0 H TRP A 15 1.951 -20.645 5.169 1.00 52.24 H new ATOM 0 HA TRP A 15 0.317 -22.436 6.797 1.00 13.10 H new ATOM 0 HB2 TRP A 15 1.208 -20.511 7.917 1.00 2.40 H new ATOM 0 HB3 TRP A 15 0.727 -19.435 6.620 1.00 2.40 H new ATOM 0 HD1 TRP A 15 -1.703 -18.406 6.736 1.00 20.22 H new ATOM 0 HE1 TRP A 15 -3.661 -18.542 8.421 1.00 55.00 H new ATOM 0 HE3 TRP A 15 0.042 -22.261 9.604 1.00 51.32 H new ATOM 0 HZ2 TRP A 15 -4.330 -20.107 10.661 1.00 64.30 H new ATOM 0 HZ3 TRP A 15 -1.318 -23.025 11.508 1.00 3.03 H new ATOM 0 HH2 TRP A 15 -3.477 -21.963 12.028 1.00 45.24 H new ATOM 287 N LEU A 16 -0.958 -20.423 4.496 1.00 13.21 N ATOM 288 CA LEU A 16 -2.112 -20.224 3.626 1.00 35.42 C ATOM 289 C LEU A 16 -1.681 -20.102 2.168 1.00 1.33 C ATOM 290 O LEU A 16 -0.928 -19.198 1.807 1.00 15.10 O ATOM 291 CB LEU A 16 -2.885 -18.973 4.048 1.00 30.53 C ATOM 292 CG LEU A 16 -3.830 -18.383 3.001 1.00 0.02 C ATOM 293 CD1 LEU A 16 -4.869 -19.410 2.580 1.00 35.24 C ATOM 294 CD2 LEU A 16 -4.504 -17.129 3.538 1.00 42.51 C ATOM 0 H LEU A 16 -0.212 -19.739 4.369 1.00 13.21 H new ATOM 0 HA LEU A 16 -2.762 -21.094 3.722 1.00 35.42 H new ATOM 0 HB2 LEU A 16 -3.466 -19.212 4.939 1.00 30.53 H new ATOM 0 HB3 LEU A 16 -2.166 -18.205 4.333 1.00 30.53 H new ATOM 0 HG LEU A 16 -3.244 -18.109 2.124 1.00 0.02 H new ATOM 0 HD11 LEU A 16 -5.532 -18.972 1.834 1.00 35.24 H new ATOM 0 HD12 LEU A 16 -4.369 -20.280 2.154 1.00 35.24 H new ATOM 0 HD13 LEU A 16 -5.451 -19.716 3.449 1.00 35.24 H new ATOM 0 HD21 LEU A 16 -5.173 -16.722 2.780 1.00 42.51 H new ATOM 0 HD22 LEU A 16 -5.077 -17.378 4.431 1.00 42.51 H new ATOM 0 HD23 LEU A 16 -3.746 -16.387 3.788 1.00 42.51 H new ATOM 306 N GLY A 17 -2.165 -21.017 1.334 1.00 41.10 N ATOM 307 CA GLY A 17 -1.820 -20.992 -0.075 1.00 61.15 C ATOM 308 C GLY A 17 -0.742 -21.999 -0.426 1.00 52.44 C ATOM 309 O GLY A 17 -0.423 -22.194 -1.599 1.00 72.04 O ATOM 0 H GLY A 17 -2.790 -21.775 1.609 1.00 41.10 H new ATOM 0 HA2 GLY A 17 -2.711 -21.197 -0.668 1.00 61.15 H new ATOM 0 HA3 GLY A 17 -1.481 -19.992 -0.345 1.00 61.15 H new ATOM 313 N PHE A 18 -0.178 -22.638 0.593 1.00 61.34 N ATOM 314 CA PHE A 18 0.873 -23.628 0.386 1.00 32.32 C ATOM 315 C PHE A 18 0.466 -24.638 -0.683 1.00 21.20 C ATOM 316 O PHE A 18 1.140 -25.647 -0.885 1.00 62.44 O ATOM 317 CB PHE A 18 1.184 -24.354 1.697 1.00 51.20 C ATOM 318 CG PHE A 18 -0.033 -24.915 2.375 1.00 12.53 C ATOM 319 CD1 PHE A 18 -0.763 -24.144 3.267 1.00 65.43 C ATOM 320 CD2 PHE A 18 -0.448 -26.212 2.122 1.00 63.22 C ATOM 321 CE1 PHE A 18 -1.883 -24.657 3.892 1.00 33.23 C ATOM 322 CE2 PHE A 18 -1.568 -26.730 2.744 1.00 22.20 C ATOM 323 CZ PHE A 18 -2.286 -25.952 3.631 1.00 23.33 C ATOM 0 H PHE A 18 -0.431 -22.488 1.570 1.00 61.34 H new ATOM 0 HA PHE A 18 1.768 -23.106 0.046 1.00 32.32 H new ATOM 0 HB2 PHE A 18 1.885 -25.165 1.497 1.00 51.20 H new ATOM 0 HB3 PHE A 18 1.682 -23.663 2.377 1.00 51.20 H new ATOM 0 HD1 PHE A 18 -0.452 -23.131 3.475 1.00 65.43 H new ATOM 0 HD2 PHE A 18 0.110 -26.826 1.431 1.00 63.22 H new ATOM 0 HE1 PHE A 18 -2.443 -24.046 4.584 1.00 33.23 H new ATOM 0 HE2 PHE A 18 -1.882 -27.742 2.537 1.00 22.20 H new ATOM 0 HZ PHE A 18 -3.161 -26.355 4.119 1.00 23.33 H new TER 333 PHE A 18