USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=4 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 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 X(o=0,f=-0.17) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 149:sc= 0.165 (180deg=-0.57) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 1.328 0.000 0.000 1.00 4.00 N ATOM 2 CA LEU A 1 2.094 0.000 -1.242 1.00 75.31 C ATOM 3 C LEU A 1 1.957 -1.336 -1.965 1.00 61.34 C ATOM 4 O LEU A 1 1.669 -1.380 -3.161 1.00 21.24 O ATOM 5 CB LEU A 1 3.568 0.289 -0.956 1.00 10.50 C ATOM 6 CG LEU A 1 4.101 1.627 -1.469 1.00 40.55 C ATOM 7 CD1 LEU A 1 5.529 1.850 -0.997 1.00 23.21 C ATOM 8 CD2 LEU A 1 4.025 1.684 -2.988 1.00 52.42 C ATOM 0 H1 LEU A 1 1.436 0.919 0.475 1.00 4.00 H new ATOM 0 H2 LEU A 1 0.323 -0.164 -0.212 1.00 4.00 H new ATOM 0 H3 LEU A 1 1.678 -0.755 0.624 1.00 4.00 H new ATOM 0 HA LEU A 1 1.695 0.784 -1.886 1.00 75.31 H new ATOM 0 HB2 LEU A 1 3.723 0.248 0.122 1.00 10.50 H new ATOM 0 HB3 LEU A 1 4.166 -0.510 -1.395 1.00 10.50 H new ATOM 0 HG LEU A 1 3.478 2.424 -1.063 1.00 40.55 H new ATOM 0 HD11 LEU A 1 5.891 2.807 -1.372 1.00 23.21 H new ATOM 0 HD12 LEU A 1 5.556 1.854 0.093 1.00 23.21 H new ATOM 0 HD13 LEU A 1 6.166 1.049 -1.373 1.00 23.21 H new ATOM 0 HD21 LEU A 1 4.408 2.643 -3.336 1.00 52.42 H new ATOM 0 HD22 LEU A 1 4.624 0.878 -3.413 1.00 52.42 H new ATOM 0 HD23 LEU A 1 2.988 1.571 -3.305 1.00 52.42 H new ATOM 20 N GLY A 2 2.164 -2.425 -1.231 1.00 21.22 N ATOM 21 CA GLY A 2 2.058 -3.748 -1.819 1.00 13.24 C ATOM 22 C GLY A 2 3.408 -4.412 -2.000 1.00 20.25 C ATOM 23 O GLY A 2 3.542 -5.364 -2.769 1.00 44.32 O ATOM 0 H GLY A 2 2.403 -2.415 -0.240 1.00 21.22 H new ATOM 0 HA2 GLY A 2 1.430 -4.375 -1.185 1.00 13.24 H new ATOM 0 HA3 GLY A 2 1.561 -3.674 -2.786 1.00 13.24 H new ATOM 27 N LYS A 3 4.413 -3.910 -1.290 1.00 53.51 N ATOM 28 CA LYS A 3 5.760 -4.459 -1.375 1.00 65.33 C ATOM 29 C LYS A 3 5.979 -5.531 -0.312 1.00 61.24 C ATOM 30 O LYS A 3 6.647 -6.536 -0.558 1.00 40.13 O ATOM 31 CB LYS A 3 6.799 -3.347 -1.214 1.00 14.53 C ATOM 32 CG LYS A 3 7.615 -3.090 -2.468 1.00 43.33 C ATOM 33 CD LYS A 3 6.932 -2.087 -3.383 1.00 1.12 C ATOM 34 CE LYS A 3 7.207 -2.391 -4.848 1.00 3.34 C ATOM 35 NZ LYS A 3 7.204 -1.156 -5.680 1.00 74.23 N ATOM 0 H LYS A 3 4.319 -3.123 -0.649 1.00 53.51 H new ATOM 0 HA LYS A 3 5.876 -4.917 -2.357 1.00 65.33 H new ATOM 0 HB2 LYS A 3 6.292 -2.426 -0.926 1.00 14.53 H new ATOM 0 HB3 LYS A 3 7.474 -3.607 -0.399 1.00 14.53 H new ATOM 0 HG2 LYS A 3 8.602 -2.718 -2.191 1.00 43.33 H new ATOM 0 HG3 LYS A 3 7.766 -4.028 -3.003 1.00 43.33 H new ATOM 0 HD2 LYS A 3 5.857 -2.102 -3.203 1.00 1.12 H new ATOM 0 HD3 LYS A 3 7.281 -1.082 -3.147 1.00 1.12 H new ATOM 0 HE2 LYS A 3 8.172 -2.889 -4.941 1.00 3.34 H new ATOM 0 HE3 LYS A 3 6.453 -3.084 -5.223 1.00 3.34 H new ATOM 0 HZ1 LYS A 3 7.395 -1.405 -6.672 1.00 74.23 H new ATOM 0 HZ2 LYS A 3 6.275 -0.694 -5.612 1.00 74.23 H new ATOM 0 HZ3 LYS A 3 7.940 -0.506 -5.338 1.00 74.23 H new ATOM 49 N TYR A 4 5.411 -5.312 0.868 1.00 2.41 N ATOM 50 CA TYR A 4 5.545 -6.259 1.969 1.00 41.43 C ATOM 51 C TYR A 4 4.715 -7.513 1.712 1.00 2.22 C ATOM 52 O TYR A 4 5.236 -8.628 1.725 1.00 11.51 O ATOM 53 CB TYR A 4 5.113 -5.608 3.284 1.00 25.22 C ATOM 54 CG TYR A 4 5.097 -4.097 3.236 1.00 63.12 C ATOM 55 CD1 TYR A 4 6.247 -3.362 3.496 1.00 4.10 C ATOM 56 CD2 TYR A 4 3.932 -3.404 2.931 1.00 22.31 C ATOM 57 CE1 TYR A 4 6.237 -1.981 3.454 1.00 64.12 C ATOM 58 CE2 TYR A 4 3.913 -2.024 2.885 1.00 3.21 C ATOM 59 CZ TYR A 4 5.068 -1.317 3.147 1.00 2.23 C ATOM 60 OH TYR A 4 5.053 0.059 3.104 1.00 61.41 O ATOM 0 H TYR A 4 4.853 -4.487 1.087 1.00 2.41 H new ATOM 0 HA TYR A 4 6.594 -6.548 2.042 1.00 41.43 H new ATOM 0 HB2 TYR A 4 4.117 -5.965 3.546 1.00 25.22 H new ATOM 0 HB3 TYR A 4 5.787 -5.931 4.078 1.00 25.22 H new ATOM 0 HD1 TYR A 4 7.165 -3.879 3.735 1.00 4.10 H new ATOM 0 HD2 TYR A 4 3.025 -3.954 2.726 1.00 22.31 H new ATOM 0 HE1 TYR A 4 7.139 -1.425 3.660 1.00 64.12 H new ATOM 0 HE2 TYR A 4 2.999 -1.501 2.645 1.00 3.21 H new ATOM 0 HH TYR A 4 4.153 0.369 2.872 1.00 61.41 H new ATOM 70 N GLU A 5 3.421 -7.320 1.479 1.00 74.43 N ATOM 71 CA GLU A 5 2.518 -8.436 1.219 1.00 11.22 C ATOM 72 C GLU A 5 2.954 -9.212 -0.020 1.00 42.33 C ATOM 73 O GLU A 5 2.402 -10.267 -0.330 1.00 55.32 O ATOM 74 CB GLU A 5 1.085 -7.930 1.040 1.00 40.05 C ATOM 75 CG GLU A 5 0.565 -7.141 2.229 1.00 54.41 C ATOM 76 CD GLU A 5 -0.948 -7.176 2.336 1.00 24.01 C ATOM 77 OE1 GLU A 5 -1.605 -6.308 1.725 1.00 14.44 O ATOM 78 OE2 GLU A 5 -1.473 -8.071 3.030 1.00 20.21 O ATOM 0 H GLU A 5 2.974 -6.403 1.465 1.00 74.43 H new ATOM 0 HA GLU A 5 2.554 -9.107 2.077 1.00 11.22 H new ATOM 0 HB2 GLU A 5 1.039 -7.302 0.150 1.00 40.05 H new ATOM 0 HB3 GLU A 5 0.427 -8.781 0.864 1.00 40.05 H new ATOM 0 HG2 GLU A 5 1.000 -7.542 3.145 1.00 54.41 H new ATOM 0 HG3 GLU A 5 0.896 -6.106 2.146 1.00 54.41 H new ATOM 85 N GLN A 6 3.948 -8.680 -0.724 1.00 64.33 N ATOM 86 CA GLN A 6 4.458 -9.322 -1.930 1.00 71.14 C ATOM 87 C GLN A 6 5.650 -10.218 -1.609 1.00 13.44 C ATOM 88 O GLN A 6 5.824 -11.276 -2.212 1.00 62.43 O ATOM 89 CB GLN A 6 4.861 -8.268 -2.963 1.00 1.00 C ATOM 90 CG GLN A 6 3.843 -8.088 -4.078 1.00 3.34 C ATOM 91 CD GLN A 6 4.361 -7.217 -5.205 1.00 50.04 C ATOM 92 OE1 GLN A 6 5.457 -7.437 -5.723 1.00 35.44 O ATOM 93 NE2 GLN A 6 3.574 -6.220 -5.594 1.00 32.54 N ATOM 0 H GLN A 6 4.416 -7.807 -0.480 1.00 64.33 H new ATOM 0 HA GLN A 6 3.663 -9.942 -2.344 1.00 71.14 H new ATOM 0 HB2 GLN A 6 5.007 -7.313 -2.458 1.00 1.00 H new ATOM 0 HB3 GLN A 6 5.820 -8.547 -3.399 1.00 1.00 H new ATOM 0 HG2 GLN A 6 3.569 -9.065 -4.476 1.00 3.34 H new ATOM 0 HG3 GLN A 6 2.936 -7.644 -3.668 1.00 3.34 H new ATOM 0 HE21 GLN A 6 2.674 -6.073 -5.138 1.00 32.54 H new ATOM 0 HE22 GLN A 6 3.870 -5.601 -6.349 1.00 32.54 H new ATOM 102 N TYR A 7 6.467 -9.786 -0.655 1.00 10.14 N ATOM 103 CA TYR A 7 7.644 -10.547 -0.254 1.00 63.35 C ATOM 104 C TYR A 7 7.374 -11.337 1.023 1.00 44.50 C ATOM 105 O TYR A 7 8.050 -12.325 1.309 1.00 21.42 O ATOM 106 CB TYR A 7 8.836 -9.612 -0.047 1.00 4.41 C ATOM 107 CG TYR A 7 8.947 -9.075 1.362 1.00 15.33 C ATOM 108 CD1 TYR A 7 9.355 -9.893 2.408 1.00 23.03 C ATOM 109 CD2 TYR A 7 8.641 -7.750 1.648 1.00 10.11 C ATOM 110 CE1 TYR A 7 9.457 -9.407 3.698 1.00 73.24 C ATOM 111 CE2 TYR A 7 8.741 -7.255 2.934 1.00 60.11 C ATOM 112 CZ TYR A 7 9.149 -8.088 3.955 1.00 0.52 C ATOM 113 OH TYR A 7 9.249 -7.599 5.238 1.00 55.23 O ATOM 0 H TYR A 7 6.336 -8.913 -0.145 1.00 10.14 H new ATOM 0 HA TYR A 7 7.878 -11.252 -1.052 1.00 63.35 H new ATOM 0 HB2 TYR A 7 9.753 -10.145 -0.297 1.00 4.41 H new ATOM 0 HB3 TYR A 7 8.755 -8.775 -0.741 1.00 4.41 H new ATOM 0 HD1 TYR A 7 9.597 -10.927 2.210 1.00 23.03 H new ATOM 0 HD2 TYR A 7 8.319 -7.096 0.851 1.00 10.11 H new ATOM 0 HE1 TYR A 7 9.776 -10.057 4.500 1.00 73.24 H new ATOM 0 HE2 TYR A 7 8.501 -6.222 3.139 1.00 60.11 H new ATOM 0 HH TYR A 7 8.997 -6.652 5.248 1.00 55.23 H new ATOM 123 N ILE A 8 6.382 -10.892 1.786 1.00 32.34 N ATOM 124 CA ILE A 8 6.021 -11.557 3.032 1.00 35.12 C ATOM 125 C ILE A 8 5.021 -12.682 2.785 1.00 1.03 C ATOM 126 O ILE A 8 4.772 -13.510 3.662 1.00 62.24 O ATOM 127 CB ILE A 8 5.420 -10.565 4.046 1.00 70.30 C ATOM 128 CG1 ILE A 8 5.531 -11.124 5.466 1.00 3.31 C ATOM 129 CG2 ILE A 8 3.969 -10.268 3.700 1.00 35.21 C ATOM 130 CD1 ILE A 8 6.539 -10.393 6.325 1.00 22.14 C ATOM 0 H ILE A 8 5.814 -10.074 1.564 1.00 32.34 H new ATOM 0 HA ILE A 8 6.940 -11.974 3.445 1.00 35.12 H new ATOM 0 HB ILE A 8 5.983 -9.633 3.997 1.00 70.30 H new ATOM 0 HG12 ILE A 8 4.553 -11.074 5.945 1.00 3.31 H new ATOM 0 HG13 ILE A 8 5.807 -12.177 5.413 1.00 3.31 H new ATOM 0 HG21 ILE A 8 3.558 -9.566 4.425 1.00 35.21 H new ATOM 0 HG22 ILE A 8 3.915 -9.832 2.702 1.00 35.21 H new ATOM 0 HG23 ILE A 8 3.393 -11.193 3.724 1.00 35.21 H new ATOM 0 HD11 ILE A 8 6.565 -10.842 7.318 1.00 22.14 H new ATOM 0 HD12 ILE A 8 7.526 -10.465 5.868 1.00 22.14 H new ATOM 0 HD13 ILE A 8 6.253 -9.344 6.409 1.00 22.14 H new ATOM 142 N LYS A 9 4.451 -12.707 1.585 1.00 4.12 N ATOM 143 CA LYS A 9 3.481 -13.732 1.220 1.00 52.34 C ATOM 144 C LYS A 9 4.169 -15.071 0.976 1.00 42.11 C ATOM 145 O LYS A 9 3.510 -16.095 0.797 1.00 15.23 O ATOM 146 CB LYS A 9 2.708 -13.308 -0.032 1.00 21.33 C ATOM 147 CG LYS A 9 3.602 -12.915 -1.195 1.00 24.22 C ATOM 148 CD LYS A 9 2.916 -13.149 -2.530 1.00 31.30 C ATOM 149 CE LYS A 9 3.861 -12.897 -3.695 1.00 22.14 C ATOM 150 NZ LYS A 9 5.103 -13.712 -3.587 1.00 43.41 N ATOM 0 H LYS A 9 4.644 -12.028 0.848 1.00 4.12 H new ATOM 0 HA LYS A 9 2.783 -13.848 2.049 1.00 52.34 H new ATOM 0 HB2 LYS A 9 2.060 -14.127 -0.343 1.00 21.33 H new ATOM 0 HB3 LYS A 9 2.061 -12.467 0.218 1.00 21.33 H new ATOM 0 HG2 LYS A 9 3.876 -11.864 -1.105 1.00 24.22 H new ATOM 0 HG3 LYS A 9 4.527 -13.490 -1.155 1.00 24.22 H new ATOM 0 HD2 LYS A 9 2.546 -14.173 -2.575 1.00 31.30 H new ATOM 0 HD3 LYS A 9 2.050 -12.493 -2.615 1.00 31.30 H new ATOM 0 HE2 LYS A 9 3.354 -13.130 -4.631 1.00 22.14 H new ATOM 0 HE3 LYS A 9 4.122 -11.839 -3.729 1.00 22.14 H new ATOM 0 HZ1 LYS A 9 5.453 -13.940 -4.540 1.00 43.41 H new ATOM 0 HZ2 LYS A 9 5.828 -13.173 -3.072 1.00 43.41 H new ATOM 0 HZ3 LYS A 9 4.897 -14.593 -3.074 1.00 43.41 H new ATOM 164 N TRP A 10 5.497 -15.056 0.971 1.00 1.24 N ATOM 165 CA TRP A 10 6.274 -16.270 0.751 1.00 23.32 C ATOM 166 C TRP A 10 6.239 -17.170 1.982 1.00 41.22 C ATOM 167 O TRP A 10 5.796 -18.317 1.929 1.00 63.33 O ATOM 168 CB TRP A 10 7.721 -15.918 0.403 1.00 64.11 C ATOM 169 CG TRP A 10 7.952 -15.741 -1.067 1.00 62.04 C ATOM 170 CD1 TRP A 10 8.126 -14.562 -1.733 1.00 42.55 C ATOM 171 CD2 TRP A 10 8.032 -16.776 -2.053 1.00 61.31 C ATOM 172 NE1 TRP A 10 8.309 -14.801 -3.074 1.00 64.30 N ATOM 173 CE2 TRP A 10 8.257 -16.152 -3.296 1.00 12.03 C ATOM 174 CE3 TRP A 10 7.938 -18.170 -2.007 1.00 13.31 C ATOM 175 CZ2 TRP A 10 8.387 -16.875 -4.479 1.00 11.53 C ATOM 176 CZ3 TRP A 10 8.067 -18.885 -3.182 1.00 33.40 C ATOM 177 CH2 TRP A 10 8.290 -18.237 -4.404 1.00 61.52 C ATOM 0 H TRP A 10 6.058 -14.217 1.117 1.00 1.24 H new ATOM 0 HA TRP A 10 5.828 -16.810 -0.084 1.00 23.32 H new ATOM 0 HB2 TRP A 10 7.998 -15.000 0.920 1.00 64.11 H new ATOM 0 HB3 TRP A 10 8.378 -16.704 0.775 1.00 64.11 H new ATOM 0 HD1 TRP A 10 8.121 -13.585 -1.273 1.00 42.55 H new ATOM 0 HE1 TRP A 10 8.459 -14.088 -3.788 1.00 64.30 H new ATOM 0 HE3 TRP A 10 7.768 -18.679 -1.070 1.00 13.31 H new ATOM 0 HZ2 TRP A 10 8.558 -16.378 -5.422 1.00 11.53 H new ATOM 0 HZ3 TRP A 10 7.995 -19.962 -3.158 1.00 33.40 H new ATOM 0 HH2 TRP A 10 8.387 -18.825 -5.305 1.00 61.52 H new ATOM 188 N PRO A 11 6.716 -16.639 3.118 1.00 71.43 N ATOM 189 CA PRO A 11 6.749 -17.378 4.384 1.00 74.05 C ATOM 190 C PRO A 11 5.355 -17.604 4.959 1.00 72.10 C ATOM 191 O PRO A 11 5.114 -18.589 5.657 1.00 12.12 O ATOM 192 CB PRO A 11 7.566 -16.468 5.304 1.00 21.30 C ATOM 193 CG PRO A 11 7.386 -15.100 4.742 1.00 61.51 C ATOM 194 CD PRO A 11 7.259 -15.278 3.254 1.00 3.40 C ATOM 0 HA PRO A 11 7.172 -18.375 4.263 1.00 74.05 H new ATOM 0 HB2 PRO A 11 7.210 -16.523 6.333 1.00 21.30 H new ATOM 0 HB3 PRO A 11 8.617 -16.756 5.314 1.00 21.30 H new ATOM 0 HG2 PRO A 11 6.498 -14.622 5.155 1.00 61.51 H new ATOM 0 HG3 PRO A 11 8.235 -14.462 4.988 1.00 61.51 H new ATOM 0 HD2 PRO A 11 6.593 -14.534 2.816 1.00 3.40 H new ATOM 0 HD3 PRO A 11 8.222 -15.178 2.754 1.00 3.40 H new ATOM 202 N TRP A 12 4.441 -16.687 4.661 1.00 23.42 N ATOM 203 CA TRP A 12 3.071 -16.788 5.149 1.00 15.23 C ATOM 204 C TRP A 12 2.303 -17.869 4.397 1.00 73.00 C ATOM 205 O TRP A 12 1.284 -18.367 4.876 1.00 33.31 O ATOM 206 CB TRP A 12 2.356 -15.443 5.005 1.00 60.23 C ATOM 207 CG TRP A 12 0.949 -15.569 4.504 1.00 60.03 C ATOM 208 CD1 TRP A 12 0.513 -15.366 3.226 1.00 52.24 C ATOM 209 CD2 TRP A 12 -0.206 -15.925 5.272 1.00 4.41 C ATOM 210 NE1 TRP A 12 -0.844 -15.574 3.153 1.00 5.32 N ATOM 211 CE2 TRP A 12 -1.308 -15.918 4.395 1.00 62.41 C ATOM 212 CE3 TRP A 12 -0.415 -16.250 6.615 1.00 54.22 C ATOM 213 CZ2 TRP A 12 -2.598 -16.223 4.819 1.00 32.44 C ATOM 214 CZ3 TRP A 12 -1.697 -16.552 7.035 1.00 42.14 C ATOM 215 CH2 TRP A 12 -2.775 -16.538 6.139 1.00 3.14 C ATOM 0 H TRP A 12 4.624 -15.866 4.084 1.00 23.42 H new ATOM 0 HA TRP A 12 3.107 -17.062 6.204 1.00 15.23 H new ATOM 0 HB2 TRP A 12 2.346 -14.940 5.972 1.00 60.23 H new ATOM 0 HB3 TRP A 12 2.922 -14.810 4.322 1.00 60.23 H new ATOM 0 HD1 TRP A 12 1.142 -15.084 2.395 1.00 52.24 H new ATOM 0 HE1 TRP A 12 -1.413 -15.486 2.311 1.00 5.32 H new ATOM 0 HE3 TRP A 12 0.410 -16.265 7.312 1.00 54.22 H new ATOM 0 HZ2 TRP A 12 -3.430 -16.212 4.131 1.00 32.44 H new ATOM 0 HZ3 TRP A 12 -1.871 -16.803 8.071 1.00 42.14 H new ATOM 0 HH2 TRP A 12 -3.765 -16.781 6.497 1.00 3.14 H new ATOM 226 N TYR A 13 2.797 -18.228 3.218 1.00 43.45 N ATOM 227 CA TYR A 13 2.156 -19.249 2.398 1.00 13.12 C ATOM 228 C TYR A 13 2.289 -20.626 3.041 1.00 71.10 C ATOM 229 O TYR A 13 1.326 -21.390 3.105 1.00 72.33 O ATOM 230 CB TYR A 13 2.768 -19.267 0.996 1.00 15.34 C ATOM 231 CG TYR A 13 2.048 -18.375 0.010 1.00 35.20 C ATOM 232 CD1 TYR A 13 1.113 -17.442 0.441 1.00 51.24 C ATOM 233 CD2 TYR A 13 2.303 -18.466 -1.353 1.00 11.22 C ATOM 234 CE1 TYR A 13 0.452 -16.626 -0.457 1.00 42.12 C ATOM 235 CE2 TYR A 13 1.648 -17.653 -2.258 1.00 0.12 C ATOM 236 CZ TYR A 13 0.723 -16.735 -1.805 1.00 63.02 C ATOM 237 OH TYR A 13 0.068 -15.923 -2.703 1.00 24.14 O ATOM 0 H TYR A 13 3.640 -17.827 2.808 1.00 43.45 H new ATOM 0 HA TYR A 13 1.097 -19.004 2.321 1.00 13.12 H new ATOM 0 HB2 TYR A 13 3.811 -18.956 1.060 1.00 15.34 H new ATOM 0 HB3 TYR A 13 2.762 -20.290 0.619 1.00 15.34 H new ATOM 0 HD1 TYR A 13 0.899 -17.353 1.496 1.00 51.24 H new ATOM 0 HD2 TYR A 13 3.026 -19.184 -1.711 1.00 11.22 H new ATOM 0 HE1 TYR A 13 -0.273 -15.907 -0.105 1.00 42.12 H new ATOM 0 HE2 TYR A 13 1.859 -17.736 -3.314 1.00 0.12 H new ATOM 0 HH TYR A 13 0.375 -16.126 -3.611 1.00 24.14 H new ATOM 247 N VAL A 14 3.491 -20.936 3.517 1.00 14.12 N ATOM 248 CA VAL A 14 3.752 -22.220 4.157 1.00 13.32 C ATOM 249 C VAL A 14 2.589 -22.634 5.052 1.00 72.44 C ATOM 250 O VAL A 14 2.294 -23.821 5.193 1.00 24.25 O ATOM 251 CB VAL A 14 5.041 -22.176 4.998 1.00 4.30 C ATOM 252 CG1 VAL A 14 6.211 -21.686 4.157 1.00 14.24 C ATOM 253 CG2 VAL A 14 4.849 -21.294 6.223 1.00 74.41 C ATOM 0 H VAL A 14 4.299 -20.315 3.471 1.00 14.12 H new ATOM 0 HA VAL A 14 3.872 -22.953 3.359 1.00 13.32 H new ATOM 0 HB VAL A 14 5.266 -23.187 5.338 1.00 4.30 H new ATOM 0 HG11 VAL A 14 7.113 -21.661 4.768 1.00 14.24 H new ATOM 0 HG12 VAL A 14 6.362 -22.361 3.315 1.00 14.24 H new ATOM 0 HG13 VAL A 14 5.997 -20.684 3.785 1.00 14.24 H new ATOM 0 HG21 VAL A 14 5.770 -21.275 6.805 1.00 74.41 H new ATOM 0 HG22 VAL A 14 4.598 -20.281 5.907 1.00 74.41 H new ATOM 0 HG23 VAL A 14 4.041 -21.693 6.836 1.00 74.41 H new ATOM 263 N TRP A 15 1.931 -21.649 5.652 1.00 23.20 N ATOM 264 CA TRP A 15 0.799 -21.912 6.533 1.00 1.12 C ATOM 265 C TRP A 15 -0.509 -21.926 5.750 1.00 42.34 C ATOM 266 O TRP A 15 -1.271 -22.891 5.812 1.00 34.03 O ATOM 267 CB TRP A 15 0.733 -20.859 7.641 1.00 43.13 C ATOM 268 CG TRP A 15 -0.615 -20.760 8.287 1.00 32.43 C ATOM 269 CD1 TRP A 15 -1.298 -19.617 8.588 1.00 54.32 C ATOM 270 CD2 TRP A 15 -1.442 -21.848 8.714 1.00 33.25 C ATOM 271 NE1 TRP A 15 -2.501 -19.928 9.176 1.00 25.02 N ATOM 272 CE2 TRP A 15 -2.613 -21.290 9.264 1.00 31.34 C ATOM 273 CE3 TRP A 15 -1.309 -23.239 8.684 1.00 0.11 C ATOM 274 CZ2 TRP A 15 -3.641 -22.076 9.780 1.00 44.04 C ATOM 275 CZ3 TRP A 15 -2.330 -24.017 9.196 1.00 24.21 C ATOM 276 CH2 TRP A 15 -3.483 -23.435 9.737 1.00 14.31 C ATOM 0 H TRP A 15 2.162 -20.661 5.545 1.00 23.20 H new ATOM 0 HA TRP A 15 0.942 -22.895 6.983 1.00 1.12 H new ATOM 0 HB2 TRP A 15 1.476 -21.096 8.402 1.00 43.13 H new ATOM 0 HB3 TRP A 15 1.001 -19.888 7.226 1.00 43.13 H new ATOM 0 HD1 TRP A 15 -0.945 -18.615 8.393 1.00 54.32 H new ATOM 0 HE1 TRP A 15 -3.197 -19.254 9.495 1.00 25.02 H new ATOM 0 HE3 TRP A 15 -0.424 -23.698 8.268 1.00 0.11 H new ATOM 0 HZ2 TRP A 15 -4.531 -21.629 10.199 1.00 44.04 H new ATOM 0 HZ3 TRP A 15 -2.237 -25.093 9.179 1.00 24.21 H new ATOM 0 HH2 TRP A 15 -4.263 -24.071 10.128 1.00 14.31 H new ATOM 287 N LEU A 16 -0.763 -20.851 5.012 1.00 1.40 N ATOM 288 CA LEU A 16 -1.980 -20.740 4.215 1.00 2.41 C ATOM 289 C LEU A 16 -1.657 -20.327 2.783 1.00 41.43 C ATOM 290 O LEU A 16 -1.139 -19.237 2.542 1.00 51.03 O ATOM 291 CB LEU A 16 -2.936 -19.726 4.847 1.00 61.41 C ATOM 292 CG LEU A 16 -4.249 -19.487 4.101 1.00 70.02 C ATOM 293 CD1 LEU A 16 -4.055 -18.463 2.993 1.00 64.51 C ATOM 294 CD2 LEU A 16 -4.786 -20.793 3.534 1.00 33.24 C ATOM 0 H LEU A 16 -0.143 -20.044 4.949 1.00 1.40 H new ATOM 0 HA LEU A 16 -2.461 -21.718 4.192 1.00 2.41 H new ATOM 0 HB2 LEU A 16 -3.171 -20.059 5.858 1.00 61.41 H new ATOM 0 HB3 LEU A 16 -2.415 -18.773 4.939 1.00 61.41 H new ATOM 0 HG LEU A 16 -4.979 -19.093 4.808 1.00 70.02 H new ATOM 0 HD11 LEU A 16 -5.000 -18.306 2.473 1.00 64.51 H new ATOM 0 HD12 LEU A 16 -3.717 -17.521 3.424 1.00 64.51 H new ATOM 0 HD13 LEU A 16 -3.309 -18.828 2.287 1.00 64.51 H new ATOM 0 HD21 LEU A 16 -5.721 -20.604 3.006 1.00 33.24 H new ATOM 0 HD22 LEU A 16 -4.058 -21.216 2.842 1.00 33.24 H new ATOM 0 HD23 LEU A 16 -4.964 -21.497 4.347 1.00 33.24 H new ATOM 306 N GLY A 17 -1.969 -21.205 1.834 1.00 4.13 N ATOM 307 CA GLY A 17 -1.706 -20.912 0.437 1.00 33.53 C ATOM 308 C GLY A 17 -0.525 -21.692 -0.106 1.00 52.44 C ATOM 309 O GLY A 17 -0.282 -21.703 -1.313 1.00 51.13 O ATOM 0 H GLY A 17 -2.399 -22.113 2.008 1.00 4.13 H new ATOM 0 HA2 GLY A 17 -2.593 -21.144 -0.153 1.00 33.53 H new ATOM 0 HA3 GLY A 17 -1.517 -19.845 0.322 1.00 33.53 H new ATOM 313 N PHE A 18 0.213 -22.344 0.786 1.00 54.21 N ATOM 314 CA PHE A 18 1.377 -23.127 0.389 1.00 31.13 C ATOM 315 C PHE A 18 1.030 -24.076 -0.754 1.00 60.21 C ATOM 316 O PHE A 18 1.911 -24.703 -1.342 1.00 13.10 O ATOM 317 CB PHE A 18 1.914 -23.922 1.582 1.00 52.34 C ATOM 318 CG PHE A 18 0.879 -24.789 2.239 1.00 14.22 C ATOM 319 CD1 PHE A 18 0.070 -24.284 3.244 1.00 15.41 C ATOM 320 CD2 PHE A 18 0.715 -26.109 1.853 1.00 71.33 C ATOM 321 CE1 PHE A 18 -0.884 -25.079 3.851 1.00 14.41 C ATOM 322 CE2 PHE A 18 -0.237 -26.909 2.456 1.00 55.13 C ATOM 323 CZ PHE A 18 -1.037 -26.393 3.457 1.00 73.41 C ATOM 0 H PHE A 18 0.026 -22.346 1.789 1.00 54.21 H new ATOM 0 HA PHE A 18 2.147 -22.437 0.044 1.00 31.13 H new ATOM 0 HB2 PHE A 18 2.742 -24.548 1.248 1.00 52.34 H new ATOM 0 HB3 PHE A 18 2.316 -23.228 2.320 1.00 52.34 H new ATOM 0 HD1 PHE A 18 0.186 -23.257 3.557 1.00 15.41 H new ATOM 0 HD2 PHE A 18 1.338 -26.518 1.072 1.00 71.33 H new ATOM 0 HE1 PHE A 18 -1.509 -24.673 4.633 1.00 14.41 H new ATOM 0 HE2 PHE A 18 -0.355 -27.936 2.145 1.00 55.13 H new ATOM 0 HZ PHE A 18 -1.781 -27.017 3.930 1.00 73.41 H new TER 333 PHE A 18