USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 147 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N LYS A 2 -4.969 -6.479 -2.406 1.00 62.23 N ATOM 24 CA LYS A 2 -4.338 -7.572 -3.136 1.00 62.43 C ATOM 25 C LYS A 2 -2.844 -7.637 -2.835 1.00 20.34 C ATOM 26 O LYS A 2 -2.326 -8.682 -2.439 1.00 13.43 O ATOM 27 CB LYS A 2 -4.558 -7.402 -4.641 1.00 71.21 C ATOM 28 CG LYS A 2 -6.022 -7.305 -5.034 1.00 40.53 C ATOM 29 CD LYS A 2 -6.774 -8.584 -4.707 1.00 42.13 C ATOM 30 CE LYS A 2 -8.203 -8.538 -5.224 1.00 54.14 C ATOM 31 NZ LYS A 2 -8.382 -9.384 -6.437 1.00 33.14 N ATOM 0 HA LYS A 2 -4.798 -8.505 -2.811 1.00 62.43 H new ATOM 0 HB2 LYS A 2 -4.040 -6.503 -4.976 1.00 71.21 H new ATOM 0 HB3 LYS A 2 -4.105 -8.245 -5.163 1.00 71.21 H new ATOM 0 HG2 LYS A 2 -6.485 -6.467 -4.513 1.00 40.53 H new ATOM 0 HG3 LYS A 2 -6.100 -7.099 -6.102 1.00 40.53 H new ATOM 0 HD2 LYS A 2 -6.254 -9.435 -5.146 1.00 42.13 H new ATOM 0 HD3 LYS A 2 -6.781 -8.737 -3.628 1.00 42.13 H new ATOM 0 HE2 LYS A 2 -8.883 -8.876 -4.442 1.00 54.14 H new ATOM 0 HE3 LYS A 2 -8.472 -7.508 -5.457 1.00 54.14 H new ATOM 0 HZ1 LYS A 2 -9.369 -9.326 -6.758 1.00 33.14 H new ATOM 0 HZ2 LYS A 2 -7.752 -9.046 -7.192 1.00 33.14 H new ATOM 0 HZ3 LYS A 2 -8.150 -10.372 -6.209 1.00 33.14 H new ATOM 45 N TRP A 3 -2.158 -6.516 -3.023 1.00 11.11 N ATOM 46 CA TRP A 3 -0.723 -6.446 -2.769 1.00 54.12 C ATOM 47 C TRP A 3 0.024 -7.501 -3.577 1.00 43.32 C ATOM 48 O TRP A 3 0.836 -8.251 -3.036 1.00 53.32 O ATOM 49 CB TRP A 3 -0.439 -6.631 -1.278 1.00 22.51 C ATOM 50 CG TRP A 3 -0.926 -5.493 -0.434 1.00 43.50 C ATOM 51 CD1 TRP A 3 -0.999 -4.178 -0.796 1.00 13.44 C ATOM 52 CD2 TRP A 3 -1.404 -5.568 0.913 1.00 14.42 C ATOM 53 NE1 TRP A 3 -1.495 -3.431 0.246 1.00 41.32 N ATOM 54 CE2 TRP A 3 -1.752 -4.260 1.305 1.00 31.02 C ATOM 55 CE3 TRP A 3 -1.575 -6.612 1.826 1.00 71.03 C ATOM 56 CZ2 TRP A 3 -2.258 -3.972 2.570 1.00 74.31 C ATOM 57 CZ3 TRP A 3 -2.077 -6.325 3.081 1.00 54.34 C ATOM 58 CH2 TRP A 3 -2.415 -5.014 3.443 1.00 31.02 C ATOM 0 H TRP A 3 -2.572 -5.643 -3.350 1.00 11.11 H new ATOM 0 HA TRP A 3 -0.371 -5.462 -3.079 1.00 54.12 H new ATOM 0 HB2 TRP A 3 -0.910 -7.553 -0.938 1.00 22.51 H new ATOM 0 HB3 TRP A 3 0.635 -6.748 -1.132 1.00 22.51 H new ATOM 0 HD1 TRP A 3 -0.710 -3.783 -1.759 1.00 13.44 H new ATOM 0 HE1 TRP A 3 -1.647 -2.422 0.232 1.00 41.32 H new ATOM 0 HE3 TRP A 3 -1.319 -7.626 1.555 1.00 71.03 H new ATOM 0 HZ2 TRP A 3 -2.517 -2.962 2.852 1.00 74.31 H new ATOM 0 HZ3 TRP A 3 -2.211 -7.124 3.795 1.00 54.34 H new ATOM 0 HH2 TRP A 3 -2.807 -4.822 4.431 1.00 31.02 H new ATOM 69 N GLY A 4 -0.254 -7.553 -4.876 1.00 53.23 N ATOM 70 CA GLY A 4 0.401 -8.520 -5.737 1.00 42.34 C ATOM 71 C GLY A 4 1.652 -7.963 -6.388 1.00 11.21 C ATOM 72 O GLY A 4 2.137 -8.505 -7.381 1.00 22.23 O ATOM 0 H GLY A 4 -0.921 -6.942 -5.347 1.00 53.23 H new ATOM 0 HA2 GLY A 4 0.661 -9.403 -5.154 1.00 42.34 H new ATOM 0 HA3 GLY A 4 -0.295 -8.843 -6.511 1.00 42.34 H new ATOM 76 N TRP A 5 2.174 -6.877 -5.829 1.00 52.00 N ATOM 77 CA TRP A 5 3.375 -6.245 -6.363 1.00 22.23 C ATOM 78 C TRP A 5 4.627 -6.989 -5.912 1.00 64.44 C ATOM 79 O TRP A 5 5.405 -7.472 -6.737 1.00 3.51 O ATOM 80 CB TRP A 5 3.448 -4.784 -5.918 1.00 40.51 C ATOM 81 CG TRP A 5 2.207 -4.004 -6.233 1.00 61.30 C ATOM 82 CD1 TRP A 5 1.272 -4.301 -7.183 1.00 33.43 C ATOM 83 CD2 TRP A 5 1.768 -2.798 -5.598 1.00 62.42 C ATOM 84 NE1 TRP A 5 0.278 -3.353 -7.177 1.00 13.35 N ATOM 85 CE2 TRP A 5 0.558 -2.420 -6.213 1.00 24.50 C ATOM 86 CE3 TRP A 5 2.278 -2.002 -4.569 1.00 70.40 C ATOM 87 CZ2 TRP A 5 -0.146 -1.281 -5.832 1.00 23.40 C ATOM 88 CZ3 TRP A 5 1.578 -0.872 -4.192 1.00 41.03 C ATOM 89 CH2 TRP A 5 0.377 -0.520 -4.822 1.00 34.33 C ATOM 0 H TRP A 5 1.785 -6.416 -5.007 1.00 52.00 H new ATOM 0 HA TRP A 5 3.323 -6.284 -7.451 1.00 22.23 H new ATOM 0 HB2 TRP A 5 3.628 -4.748 -4.844 1.00 40.51 H new ATOM 0 HB3 TRP A 5 4.301 -4.307 -6.401 1.00 40.51 H new ATOM 0 HD1 TRP A 5 1.309 -5.156 -7.842 1.00 33.43 H new ATOM 0 HE1 TRP A 5 -0.537 -3.345 -7.791 1.00 13.35 H new ATOM 0 HE3 TRP A 5 3.203 -2.265 -4.077 1.00 70.40 H new ATOM 0 HZ2 TRP A 5 -1.072 -1.008 -6.316 1.00 23.40 H new ATOM 0 HZ3 TRP A 5 1.963 -0.249 -3.398 1.00 41.03 H new ATOM 0 HH2 TRP A 5 -0.146 0.370 -4.504 1.00 34.33 H new ATOM 100 N LEU A 6 4.817 -7.080 -4.601 1.00 11.02 N ATOM 101 CA LEU A 6 5.976 -7.767 -4.041 1.00 11.32 C ATOM 102 C LEU A 6 5.927 -9.259 -4.351 1.00 34.44 C ATOM 103 O LEU A 6 6.961 -9.920 -4.435 1.00 62.25 O ATOM 104 CB LEU A 6 6.040 -7.550 -2.528 1.00 31.01 C ATOM 105 CG LEU A 6 4.739 -7.786 -1.760 1.00 54.04 C ATOM 106 CD1 LEU A 6 4.955 -8.789 -0.638 1.00 22.00 C ATOM 107 CD2 LEU A 6 4.199 -6.474 -1.209 1.00 62.21 C ATOM 0 H LEU A 6 4.183 -6.687 -3.905 1.00 11.02 H new ATOM 0 HA LEU A 6 6.872 -7.349 -4.500 1.00 11.32 H new ATOM 0 HB2 LEU A 6 6.805 -8.210 -2.119 1.00 31.01 H new ATOM 0 HB3 LEU A 6 6.368 -6.527 -2.341 1.00 31.01 H new ATOM 0 HG LEU A 6 4.002 -8.198 -2.450 1.00 54.04 H new ATOM 0 HD11 LEU A 6 4.018 -8.944 -0.103 1.00 22.00 H new ATOM 0 HD12 LEU A 6 5.294 -9.736 -1.057 1.00 22.00 H new ATOM 0 HD13 LEU A 6 5.708 -8.407 0.052 1.00 22.00 H new ATOM 0 HD21 LEU A 6 3.273 -6.661 -0.666 1.00 62.21 H new ATOM 0 HD22 LEU A 6 4.933 -6.033 -0.534 1.00 62.21 H new ATOM 0 HD23 LEU A 6 4.004 -5.787 -2.032 1.00 62.21 H new ATOM 119 N ALA A 7 4.717 -9.784 -4.521 1.00 2.44 N ATOM 120 CA ALA A 7 4.533 -11.197 -4.825 1.00 42.04 C ATOM 121 C ALA A 7 5.074 -11.535 -6.211 1.00 14.32 C ATOM 122 O ALA A 7 5.511 -12.658 -6.460 1.00 22.04 O ATOM 123 CB ALA A 7 3.062 -11.571 -4.725 1.00 31.40 C ATOM 0 H ALA A 7 3.850 -9.251 -4.453 1.00 2.44 H new ATOM 0 HA ALA A 7 5.095 -11.777 -4.093 1.00 42.04 H new ATOM 0 HB1 ALA A 7 2.939 -12.629 -4.955 1.00 31.40 H new ATOM 0 HB2 ALA A 7 2.705 -11.375 -3.714 1.00 31.40 H new ATOM 0 HB3 ALA A 7 2.486 -10.977 -5.435 1.00 31.40 H new ATOM 129 N TRP A 8 5.039 -10.557 -7.108 1.00 43.53 N ATOM 130 CA TRP A 8 5.525 -10.751 -8.470 1.00 24.23 C ATOM 131 C TRP A 8 7.006 -10.403 -8.574 1.00 50.41 C ATOM 132 O TRP A 8 7.721 -10.935 -9.423 1.00 72.13 O ATOM 133 CB TRP A 8 4.718 -9.898 -9.449 1.00 15.44 C ATOM 134 CG TRP A 8 3.386 -10.492 -9.796 1.00 10.42 C ATOM 135 CD1 TRP A 8 2.583 -11.237 -8.980 1.00 41.40 C ATOM 136 CD2 TRP A 8 2.704 -10.392 -11.051 1.00 1.22 C ATOM 137 NE1 TRP A 8 1.443 -11.606 -9.652 1.00 40.14 N ATOM 138 CE2 TRP A 8 1.493 -11.099 -10.924 1.00 73.41 C ATOM 139 CE3 TRP A 8 2.998 -9.772 -12.268 1.00 53.12 C ATOM 140 CZ2 TRP A 8 0.579 -11.204 -11.970 1.00 1.34 C ATOM 141 CZ3 TRP A 8 2.090 -9.877 -13.305 1.00 1.41 C ATOM 142 CH2 TRP A 8 0.892 -10.587 -13.150 1.00 64.24 C ATOM 0 H TRP A 8 4.679 -9.622 -6.918 1.00 43.53 H new ATOM 0 HA TRP A 8 5.399 -11.803 -8.727 1.00 24.23 H new ATOM 0 HB2 TRP A 8 4.565 -8.909 -9.018 1.00 15.44 H new ATOM 0 HB3 TRP A 8 5.296 -9.761 -10.363 1.00 15.44 H new ATOM 0 HD1 TRP A 8 2.811 -11.498 -7.957 1.00 41.40 H new ATOM 0 HE1 TRP A 8 0.683 -12.166 -9.267 1.00 40.14 H new ATOM 0 HE3 TRP A 8 3.918 -9.221 -12.396 1.00 53.12 H new ATOM 0 HZ2 TRP A 8 -0.344 -11.753 -11.853 1.00 1.34 H new ATOM 0 HZ3 TRP A 8 2.308 -9.404 -14.251 1.00 1.41 H new ATOM 0 HH2 TRP A 8 0.202 -10.648 -13.979 1.00 64.24 H new ATOM 153 N VAL A 9 7.461 -9.505 -7.705 1.00 61.42 N ATOM 154 CA VAL A 9 8.858 -9.087 -7.699 1.00 52.03 C ATOM 155 C VAL A 9 9.735 -10.110 -6.987 1.00 20.31 C ATOM 156 O VAL A 9 10.929 -10.220 -7.265 1.00 24.01 O ATOM 157 CB VAL A 9 9.030 -7.716 -7.018 1.00 62.40 C ATOM 158 CG1 VAL A 9 10.495 -7.307 -7.004 1.00 22.41 C ATOM 159 CG2 VAL A 9 8.181 -6.665 -7.716 1.00 2.53 C ATOM 0 H VAL A 9 6.883 -9.053 -6.997 1.00 61.42 H new ATOM 0 HA VAL A 9 9.170 -9.009 -8.741 1.00 52.03 H new ATOM 0 HB VAL A 9 8.691 -7.797 -5.985 1.00 62.40 H new ATOM 0 HG11 VAL A 9 10.597 -6.336 -6.519 1.00 22.41 H new ATOM 0 HG12 VAL A 9 11.075 -8.049 -6.455 1.00 22.41 H new ATOM 0 HG13 VAL A 9 10.864 -7.242 -8.027 1.00 22.41 H new ATOM 0 HG21 VAL A 9 8.315 -5.703 -7.222 1.00 2.53 H new ATOM 0 HG22 VAL A 9 8.488 -6.583 -8.759 1.00 2.53 H new ATOM 0 HG23 VAL A 9 7.131 -6.955 -7.668 1.00 2.53 H new ATOM 169 N ASP A 10 9.135 -10.858 -6.068 1.00 13.15 N ATOM 170 CA ASP A 10 9.861 -11.875 -5.315 1.00 52.44 C ATOM 171 C ASP A 10 10.538 -12.866 -6.256 1.00 61.31 C ATOM 172 O ASP A 10 11.760 -13.019 -6.262 1.00 32.35 O ATOM 173 CB ASP A 10 8.913 -12.615 -4.371 1.00 13.24 C ATOM 174 CG ASP A 10 9.233 -12.359 -2.911 1.00 42.21 C ATOM 175 OD1 ASP A 10 8.722 -11.363 -2.358 1.00 34.44 O ATOM 176 OD2 ASP A 10 9.996 -13.153 -2.323 1.00 24.44 O ATOM 0 H ASP A 10 8.147 -10.780 -5.826 1.00 13.15 H new ATOM 0 HA ASP A 10 10.631 -11.376 -4.726 1.00 52.44 H new ATOM 0 HB2 ASP A 10 7.888 -12.306 -4.575 1.00 13.24 H new ATOM 0 HB3 ASP A 10 8.969 -13.685 -4.570 1.00 13.24 H new ATOM 181 N PRO A 11 9.728 -13.558 -7.071 1.00 14.30 N ATOM 182 CA PRO A 11 10.226 -14.547 -8.031 1.00 24.13 C ATOM 183 C PRO A 11 10.995 -13.904 -9.180 1.00 54.31 C ATOM 184 O PRO A 11 11.796 -14.558 -9.846 1.00 45.21 O ATOM 185 CB PRO A 11 8.950 -15.214 -8.548 1.00 73.51 C ATOM 186 CG PRO A 11 7.883 -14.192 -8.356 1.00 63.02 C ATOM 187 CD PRO A 11 8.262 -13.426 -7.119 1.00 34.44 C ATOM 0 HA PRO A 11 10.930 -15.241 -7.572 1.00 24.13 H new ATOM 0 HB2 PRO A 11 9.047 -15.493 -9.597 1.00 73.51 H new ATOM 0 HB3 PRO A 11 8.728 -16.126 -7.995 1.00 73.51 H new ATOM 0 HG2 PRO A 11 7.816 -13.530 -9.220 1.00 63.02 H new ATOM 0 HG3 PRO A 11 6.907 -14.664 -8.239 1.00 63.02 H new ATOM 0 HD2 PRO A 11 7.955 -12.382 -7.183 1.00 34.44 H new ATOM 0 HD3 PRO A 11 7.792 -13.843 -6.228 1.00 34.44 H new ATOM 195 N ALA A 12 10.744 -12.618 -9.407 1.00 23.41 N ATOM 196 CA ALA A 12 11.415 -11.886 -10.474 1.00 75.33 C ATOM 197 C ALA A 12 12.912 -11.777 -10.209 1.00 22.41 C ATOM 198 O ALA A 12 13.730 -12.059 -11.085 1.00 51.12 O ATOM 199 CB ALA A 12 10.802 -10.502 -10.630 1.00 62.23 C ATOM 0 H ALA A 12 10.081 -12.062 -8.866 1.00 23.41 H new ATOM 0 HA ALA A 12 11.277 -12.440 -11.403 1.00 75.33 H new ATOM 0 HB1 ALA A 12 11.312 -9.966 -11.430 1.00 62.23 H new ATOM 0 HB2 ALA A 12 9.744 -10.598 -10.875 1.00 62.23 H new ATOM 0 HB3 ALA A 12 10.910 -9.949 -9.697 1.00 62.23 H new ATOM 205 N TYR A 13 13.265 -11.367 -8.996 1.00 12.32 N ATOM 206 CA TYR A 13 14.665 -11.218 -8.616 1.00 53.53 C ATOM 207 C TYR A 13 15.415 -12.536 -8.774 1.00 65.22 C ATOM 208 O TYR A 13 16.537 -12.567 -9.280 1.00 75.34 O ATOM 209 CB TYR A 13 14.774 -10.726 -7.172 1.00 54.51 C ATOM 210 CG TYR A 13 15.976 -9.843 -6.922 1.00 55.21 C ATOM 211 CD1 TYR A 13 17.263 -10.299 -7.177 1.00 73.33 C ATOM 212 CD2 TYR A 13 15.824 -8.552 -6.432 1.00 14.43 C ATOM 213 CE1 TYR A 13 18.364 -9.496 -6.950 1.00 35.44 C ATOM 214 CE2 TYR A 13 16.919 -7.741 -6.202 1.00 74.24 C ATOM 215 CZ TYR A 13 18.186 -8.218 -6.462 1.00 64.24 C ATOM 216 OH TYR A 13 19.280 -7.415 -6.236 1.00 4.24 O ATOM 0 H TYR A 13 12.601 -11.132 -8.259 1.00 12.32 H new ATOM 0 HA TYR A 13 15.119 -10.481 -9.279 1.00 53.53 H new ATOM 0 HB2 TYR A 13 13.869 -10.175 -6.916 1.00 54.51 H new ATOM 0 HB3 TYR A 13 14.822 -11.588 -6.506 1.00 54.51 H new ATOM 0 HD1 TYR A 13 17.405 -11.299 -7.559 1.00 73.33 H new ATOM 0 HD2 TYR A 13 14.833 -8.176 -6.227 1.00 14.43 H new ATOM 0 HE1 TYR A 13 19.358 -9.866 -7.153 1.00 35.44 H new ATOM 0 HE2 TYR A 13 16.783 -6.740 -5.821 1.00 74.24 H new ATOM 0 HH TYR A 13 18.983 -6.546 -5.894 1.00 4.24 H new ATOM 226 N GLU A 14 14.787 -13.623 -8.337 1.00 63.31 N ATOM 227 CA GLU A 14 15.396 -14.945 -8.430 1.00 33.34 C ATOM 228 C GLU A 14 15.629 -15.336 -9.886 1.00 73.41 C ATOM 229 O GLU A 14 16.548 -16.094 -10.198 1.00 34.33 O ATOM 230 CB GLU A 14 14.509 -15.988 -7.746 1.00 20.13 C ATOM 231 CG GLU A 14 14.237 -15.689 -6.281 1.00 55.01 C ATOM 232 CD GLU A 14 15.405 -16.051 -5.385 1.00 34.15 C ATOM 233 OE1 GLU A 14 16.561 -15.811 -5.790 1.00 20.41 O ATOM 234 OE2 GLU A 14 15.161 -16.574 -4.277 1.00 25.32 O ATOM 0 H GLU A 14 13.858 -13.615 -7.916 1.00 63.31 H new ATOM 0 HA GLU A 14 16.360 -14.909 -7.923 1.00 33.34 H new ATOM 0 HB2 GLU A 14 13.560 -16.050 -8.278 1.00 20.13 H new ATOM 0 HB3 GLU A 14 14.984 -16.966 -7.826 1.00 20.13 H new ATOM 0 HG2 GLU A 14 14.011 -14.629 -6.166 1.00 55.01 H new ATOM 0 HG3 GLU A 14 13.353 -16.240 -5.960 1.00 55.01 H new ATOM 241 N PHE A 15 14.789 -14.814 -10.774 1.00 64.23 N ATOM 242 CA PHE A 15 14.902 -15.109 -12.198 1.00 31.21 C ATOM 243 C PHE A 15 16.133 -14.435 -12.797 1.00 74.14 C ATOM 244 O PHE A 15 16.862 -15.039 -13.584 1.00 44.34 O ATOM 245 CB PHE A 15 13.644 -14.649 -12.937 1.00 14.12 C ATOM 246 CG PHE A 15 13.047 -15.706 -13.821 1.00 30.41 C ATOM 247 CD1 PHE A 15 12.723 -16.953 -13.310 1.00 53.02 C ATOM 248 CD2 PHE A 15 12.810 -15.454 -15.162 1.00 51.24 C ATOM 249 CE1 PHE A 15 12.174 -17.928 -14.122 1.00 24.02 C ATOM 250 CE2 PHE A 15 12.261 -16.425 -15.979 1.00 3.11 C ATOM 251 CZ PHE A 15 11.942 -17.663 -15.457 1.00 62.35 C ATOM 0 H PHE A 15 14.023 -14.185 -10.533 1.00 64.23 H new ATOM 0 HA PHE A 15 15.008 -16.188 -12.313 1.00 31.21 H new ATOM 0 HB2 PHE A 15 12.898 -14.334 -12.207 1.00 14.12 H new ATOM 0 HB3 PHE A 15 13.887 -13.775 -13.542 1.00 14.12 H new ATOM 0 HD1 PHE A 15 12.901 -17.165 -12.266 1.00 53.02 H new ATOM 0 HD2 PHE A 15 13.057 -14.487 -15.575 1.00 51.24 H new ATOM 0 HE1 PHE A 15 11.927 -18.896 -13.712 1.00 24.02 H new ATOM 0 HE2 PHE A 15 12.082 -16.216 -17.023 1.00 3.11 H new ATOM 0 HZ PHE A 15 11.512 -18.423 -16.092 1.00 62.35 H new ATOM 261 N ILE A 16 16.355 -13.181 -12.420 1.00 5.30 N ATOM 262 CA ILE A 16 17.497 -12.425 -12.919 1.00 42.33 C ATOM 263 C ILE A 16 18.809 -13.135 -12.601 1.00 14.43 C ATOM 264 O ILE A 16 19.809 -12.958 -13.297 1.00 35.01 O ATOM 265 CB ILE A 16 17.537 -11.005 -12.323 1.00 32.31 C ATOM 266 CG1 ILE A 16 16.228 -10.269 -12.615 1.00 72.01 C ATOM 267 CG2 ILE A 16 18.722 -10.230 -12.879 1.00 22.25 C ATOM 268 CD1 ILE A 16 15.913 -10.158 -14.091 1.00 20.45 C ATOM 0 H ILE A 16 15.759 -12.667 -11.771 1.00 5.30 H new ATOM 0 HA ILE A 16 17.379 -12.353 -14.000 1.00 42.33 H new ATOM 0 HB ILE A 16 17.655 -11.084 -11.242 1.00 32.31 H new ATOM 0 HG12 ILE A 16 15.410 -10.788 -12.115 1.00 72.01 H new ATOM 0 HG13 ILE A 16 16.280 -9.268 -12.187 1.00 72.01 H new ATOM 0 HG21 ILE A 16 18.736 -9.229 -12.448 1.00 22.25 H new ATOM 0 HG22 ILE A 16 19.647 -10.748 -12.625 1.00 22.25 H new ATOM 0 HG23 ILE A 16 18.633 -10.157 -13.963 1.00 22.25 H new ATOM 0 HD11 ILE A 16 14.971 -9.625 -14.223 1.00 20.45 H new ATOM 0 HD12 ILE A 16 16.712 -9.613 -14.594 1.00 20.45 H new ATOM 0 HD13 ILE A 16 15.828 -11.156 -14.521 1.00 20.45 H new ATOM 280 N LYS A 17 18.797 -13.940 -11.544 1.00 61.42 N ATOM 281 CA LYS A 17 19.984 -14.681 -11.133 1.00 70.14 C ATOM 282 C LYS A 17 20.423 -15.654 -12.224 1.00 11.45 C ATOM 283 O LYS A 17 21.613 -15.918 -12.391 1.00 13.12 O ATOM 284 CB LYS A 17 19.710 -15.444 -9.835 1.00 5.50 C ATOM 285 CG LYS A 17 19.221 -14.559 -8.702 1.00 1.44 C ATOM 286 CD LYS A 17 20.375 -13.860 -8.002 1.00 14.22 C ATOM 287 CE LYS A 17 20.382 -14.155 -6.510 1.00 1.54 C ATOM 288 NZ LYS A 17 21.612 -13.637 -5.848 1.00 53.31 N ATOM 0 H LYS A 17 17.978 -14.096 -10.956 1.00 61.42 H new ATOM 0 HA LYS A 17 20.788 -13.965 -10.964 1.00 70.14 H new ATOM 0 HB2 LYS A 17 18.966 -16.217 -10.028 1.00 5.50 H new ATOM 0 HB3 LYS A 17 20.623 -15.951 -9.521 1.00 5.50 H new ATOM 0 HG2 LYS A 17 18.528 -13.815 -9.094 1.00 1.44 H new ATOM 0 HG3 LYS A 17 18.668 -15.161 -7.981 1.00 1.44 H new ATOM 0 HD2 LYS A 17 21.318 -14.183 -8.442 1.00 14.22 H new ATOM 0 HD3 LYS A 17 20.301 -12.784 -8.161 1.00 14.22 H new ATOM 0 HE2 LYS A 17 19.504 -13.706 -6.047 1.00 1.54 H new ATOM 0 HE3 LYS A 17 20.310 -15.231 -6.352 1.00 1.54 H new ATOM 0 HZ1 LYS A 17 21.579 -13.858 -4.832 1.00 53.31 H new ATOM 0 HZ2 LYS A 17 22.449 -14.084 -6.272 1.00 53.31 H new ATOM 0 HZ3 LYS A 17 21.668 -12.606 -5.976 1.00 53.31 H new ATOM 302 N GLY A 18 19.453 -16.182 -12.964 1.00 64.42 N ATOM 303 CA GLY A 18 19.761 -17.119 -14.030 1.00 13.53 C ATOM 304 C GLY A 18 19.798 -16.455 -15.392 1.00 0.52 C ATOM 305 O GLY A 18 20.555 -16.866 -16.271 1.00 23.52 O ATOM 0 H GLY A 18 18.461 -15.978 -12.845 1.00 64.42 H new ATOM 0 HA2 GLY A 18 20.725 -17.587 -13.831 1.00 13.53 H new ATOM 0 HA3 GLY A 18 19.016 -17.914 -14.037 1.00 13.53 H new ATOM 309 N PHE A 19 18.977 -15.425 -15.569 1.00 2.40 N ATOM 310 CA PHE A 19 18.917 -14.704 -16.835 1.00 43.32 C ATOM 311 C PHE A 19 20.197 -13.906 -17.068 1.00 10.43 C ATOM 312 O PHE A 19 20.579 -13.642 -18.207 1.00 70.31 O ATOM 313 CB PHE A 19 17.708 -13.767 -16.856 1.00 53.13 C ATOM 314 CG PHE A 19 16.765 -14.031 -17.995 1.00 72.03 C ATOM 315 CD1 PHE A 19 16.188 -15.280 -18.159 1.00 51.00 C ATOM 316 CD2 PHE A 19 16.456 -13.030 -18.903 1.00 31.35 C ATOM 317 CE1 PHE A 19 15.319 -15.526 -19.206 1.00 25.32 C ATOM 318 CE2 PHE A 19 15.588 -13.271 -19.951 1.00 10.41 C ATOM 319 CZ PHE A 19 15.020 -14.520 -20.103 1.00 60.45 C ATOM 0 H PHE A 19 18.344 -15.071 -14.852 1.00 2.40 H new ATOM 0 HA PHE A 19 18.815 -15.436 -17.636 1.00 43.32 H new ATOM 0 HB2 PHE A 19 17.166 -13.865 -15.916 1.00 53.13 H new ATOM 0 HB3 PHE A 19 18.058 -12.736 -16.916 1.00 53.13 H new ATOM 0 HD1 PHE A 19 16.420 -16.071 -17.461 1.00 51.00 H new ATOM 0 HD2 PHE A 19 16.898 -12.051 -18.790 1.00 31.35 H new ATOM 0 HE1 PHE A 19 14.875 -16.504 -19.322 1.00 25.32 H new ATOM 0 HE2 PHE A 19 15.354 -12.482 -20.651 1.00 10.41 H new ATOM 0 HZ PHE A 19 14.343 -14.710 -20.922 1.00 60.45 H new