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 3.564 -0.155 -2.589 1.00 34.01 N ATOM 24 CA LYS A 2 3.249 -1.259 -3.488 1.00 24.44 C ATOM 25 C LYS A 2 4.169 -2.449 -3.230 1.00 13.01 C ATOM 26 O LYS A 2 3.783 -3.599 -3.438 1.00 22.41 O ATOM 27 CB LYS A 2 3.376 -0.810 -4.945 1.00 11.20 C ATOM 28 CG LYS A 2 4.763 -0.308 -5.309 1.00 33.34 C ATOM 29 CD LYS A 2 4.702 0.779 -6.369 1.00 24.42 C ATOM 30 CE LYS A 2 5.583 0.442 -7.562 1.00 42.44 C ATOM 31 NZ LYS A 2 4.998 -0.645 -8.395 1.00 12.31 N ATOM 0 HA LYS A 2 2.221 -1.568 -3.298 1.00 24.44 H new ATOM 0 HB2 LYS A 2 3.118 -1.644 -5.597 1.00 11.20 H new ATOM 0 HB3 LYS A 2 2.651 -0.019 -5.137 1.00 11.20 H new ATOM 0 HG2 LYS A 2 5.256 0.079 -4.417 1.00 33.34 H new ATOM 0 HG3 LYS A 2 5.368 -1.139 -5.673 1.00 33.34 H new ATOM 0 HD2 LYS A 2 3.672 0.908 -6.701 1.00 24.42 H new ATOM 0 HD3 LYS A 2 5.019 1.728 -5.937 1.00 24.42 H new ATOM 0 HE2 LYS A 2 5.722 1.333 -8.174 1.00 42.44 H new ATOM 0 HE3 LYS A 2 6.569 0.139 -7.211 1.00 42.44 H new ATOM 0 HZ1 LYS A 2 5.628 -0.845 -9.198 1.00 12.31 H new ATOM 0 HZ2 LYS A 2 4.889 -1.504 -7.818 1.00 12.31 H new ATOM 0 HZ3 LYS A 2 4.068 -0.347 -8.752 1.00 12.31 H new ATOM 45 N TRP A 3 5.383 -2.164 -2.775 1.00 65.14 N ATOM 46 CA TRP A 3 6.357 -3.212 -2.488 1.00 12.31 C ATOM 47 C TRP A 3 6.612 -4.071 -3.721 1.00 41.13 C ATOM 48 O TRP A 3 6.547 -5.298 -3.659 1.00 11.20 O ATOM 49 CB TRP A 3 5.868 -4.088 -1.333 1.00 40.42 C ATOM 50 CG TRP A 3 6.068 -3.461 0.014 1.00 52.14 C ATOM 51 CD1 TRP A 3 7.108 -2.665 0.401 1.00 31.21 C ATOM 52 CD2 TRP A 3 5.206 -3.580 1.150 1.00 13.25 C ATOM 53 NE1 TRP A 3 6.944 -2.282 1.711 1.00 63.34 N ATOM 54 CE2 TRP A 3 5.785 -2.829 2.193 1.00 73.44 C ATOM 55 CE3 TRP A 3 4.000 -4.245 1.389 1.00 23.20 C ATOM 56 CZ2 TRP A 3 5.199 -2.729 3.452 1.00 54.25 C ATOM 57 CZ3 TRP A 3 3.420 -4.145 2.639 1.00 0.42 C ATOM 58 CH2 TRP A 3 4.019 -3.391 3.657 1.00 13.43 C ATOM 0 H TRP A 3 5.717 -1.217 -2.597 1.00 65.14 H new ATOM 0 HA TRP A 3 7.294 -2.734 -2.202 1.00 12.31 H new ATOM 0 HB2 TRP A 3 4.808 -4.302 -1.472 1.00 40.42 H new ATOM 0 HB3 TRP A 3 6.393 -5.043 -1.363 1.00 40.42 H new ATOM 0 HD1 TRP A 3 7.937 -2.379 -0.229 1.00 31.21 H new ATOM 0 HE1 TRP A 3 7.582 -1.687 2.239 1.00 63.34 H new ATOM 0 HE3 TRP A 3 3.530 -4.827 0.610 1.00 23.20 H new ATOM 0 HZ2 TRP A 3 5.659 -2.150 4.239 1.00 54.25 H new ATOM 0 HZ3 TRP A 3 2.489 -4.657 2.835 1.00 0.42 H new ATOM 0 HH2 TRP A 3 3.540 -3.331 4.623 1.00 13.43 H new ATOM 69 N GLY A 4 6.903 -3.418 -4.842 1.00 63.05 N ATOM 70 CA GLY A 4 7.164 -4.139 -6.074 1.00 61.35 C ATOM 71 C GLY A 4 8.638 -4.432 -6.274 1.00 51.01 C ATOM 72 O GLY A 4 9.073 -4.728 -7.387 1.00 4.31 O ATOM 0 H GLY A 4 6.963 -2.403 -4.919 1.00 63.05 H new ATOM 0 HA2 GLY A 4 6.608 -5.077 -6.067 1.00 61.35 H new ATOM 0 HA3 GLY A 4 6.795 -3.556 -6.918 1.00 61.35 H new ATOM 76 N TRP A 5 9.407 -4.348 -5.195 1.00 23.21 N ATOM 77 CA TRP A 5 10.842 -4.605 -5.257 1.00 53.13 C ATOM 78 C TRP A 5 11.127 -6.103 -5.251 1.00 44.54 C ATOM 79 O TRP A 5 11.738 -6.632 -6.181 1.00 41.21 O ATOM 80 CB TRP A 5 11.553 -3.933 -4.081 1.00 55.15 C ATOM 81 CG TRP A 5 11.241 -2.472 -3.955 1.00 34.30 C ATOM 82 CD1 TRP A 5 10.785 -1.643 -4.940 1.00 63.20 C ATOM 83 CD2 TRP A 5 11.363 -1.669 -2.776 1.00 41.13 C ATOM 84 NE1 TRP A 5 10.617 -0.373 -4.445 1.00 4.43 N ATOM 85 CE2 TRP A 5 10.964 -0.362 -3.120 1.00 22.24 C ATOM 86 CE3 TRP A 5 11.769 -1.926 -1.464 1.00 72.31 C ATOM 87 CZ2 TRP A 5 10.961 0.681 -2.198 1.00 4.23 C ATOM 88 CZ3 TRP A 5 11.766 -0.890 -0.550 1.00 52.55 C ATOM 89 CH2 TRP A 5 11.364 0.401 -0.920 1.00 74.21 C ATOM 0 H TRP A 5 9.062 -4.104 -4.267 1.00 23.21 H new ATOM 0 HA TRP A 5 11.221 -4.186 -6.189 1.00 53.13 H new ATOM 0 HB2 TRP A 5 11.270 -4.439 -3.158 1.00 55.15 H new ATOM 0 HB3 TRP A 5 12.630 -4.059 -4.197 1.00 55.15 H new ATOM 0 HD1 TRP A 5 10.586 -1.942 -5.958 1.00 63.20 H new ATOM 0 HE1 TRP A 5 10.287 0.432 -4.978 1.00 4.43 H new ATOM 0 HE3 TRP A 5 12.080 -2.917 -1.169 1.00 72.31 H new ATOM 0 HZ2 TRP A 5 10.652 1.676 -2.481 1.00 4.23 H new ATOM 0 HZ3 TRP A 5 12.079 -1.078 0.467 1.00 52.55 H new ATOM 0 HH2 TRP A 5 11.372 1.190 -0.183 1.00 74.21 H new ATOM 100 N LEU A 6 10.683 -6.781 -4.200 1.00 32.15 N ATOM 101 CA LEU A 6 10.891 -8.219 -4.073 1.00 72.53 C ATOM 102 C LEU A 6 10.148 -8.975 -5.170 1.00 70.42 C ATOM 103 O LEU A 6 10.537 -10.080 -5.549 1.00 40.44 O ATOM 104 CB LEU A 6 10.425 -8.703 -2.699 1.00 75.41 C ATOM 105 CG LEU A 6 8.924 -8.596 -2.423 1.00 63.43 C ATOM 106 CD1 LEU A 6 8.291 -9.978 -2.373 1.00 70.12 C ATOM 107 CD2 LEU A 6 8.673 -7.845 -1.124 1.00 22.20 C ATOM 0 H LEU A 6 10.176 -6.358 -3.422 1.00 32.15 H new ATOM 0 HA LEU A 6 11.958 -8.418 -4.178 1.00 72.53 H new ATOM 0 HB2 LEU A 6 10.722 -9.745 -2.583 1.00 75.41 H new ATOM 0 HB3 LEU A 6 10.956 -8.134 -1.936 1.00 75.41 H new ATOM 0 HG LEU A 6 8.463 -8.037 -3.237 1.00 63.43 H new ATOM 0 HD11 LEU A 6 7.223 -9.882 -2.176 1.00 70.12 H new ATOM 0 HD12 LEU A 6 8.440 -10.481 -3.328 1.00 70.12 H new ATOM 0 HD13 LEU A 6 8.756 -10.563 -1.579 1.00 70.12 H new ATOM 0 HD21 LEU A 6 7.600 -7.778 -0.944 1.00 22.20 H new ATOM 0 HD22 LEU A 6 9.147 -8.376 -0.299 1.00 22.20 H new ATOM 0 HD23 LEU A 6 9.092 -6.841 -1.197 1.00 22.20 H new ATOM 119 N ALA A 7 9.078 -8.372 -5.677 1.00 50.12 N ATOM 120 CA ALA A 7 8.283 -8.986 -6.734 1.00 23.03 C ATOM 121 C ALA A 7 9.070 -9.064 -8.038 1.00 0.23 C ATOM 122 O ALA A 7 8.859 -9.966 -8.848 1.00 34.11 O ATOM 123 CB ALA A 7 6.991 -8.211 -6.940 1.00 54.43 C ATOM 0 H ALA A 7 8.741 -7.458 -5.373 1.00 50.12 H new ATOM 0 HA ALA A 7 8.038 -10.003 -6.427 1.00 23.03 H new ATOM 0 HB1 ALA A 7 6.407 -8.680 -7.732 1.00 54.43 H new ATOM 0 HB2 ALA A 7 6.414 -8.212 -6.015 1.00 54.43 H new ATOM 0 HB3 ALA A 7 7.224 -7.184 -7.221 1.00 54.43 H new ATOM 129 N TRP A 8 9.976 -8.113 -8.234 1.00 23.13 N ATOM 130 CA TRP A 8 10.794 -8.074 -9.441 1.00 22.33 C ATOM 131 C TRP A 8 12.081 -8.871 -9.252 1.00 53.54 C ATOM 132 O TRP A 8 12.660 -9.370 -10.217 1.00 41.11 O ATOM 133 CB TRP A 8 11.125 -6.628 -9.811 1.00 53.42 C ATOM 134 CG TRP A 8 9.975 -5.897 -10.436 1.00 12.34 C ATOM 135 CD1 TRP A 8 8.649 -6.064 -10.156 1.00 14.20 C ATOM 136 CD2 TRP A 8 10.050 -4.885 -11.446 1.00 75.10 C ATOM 137 NE1 TRP A 8 7.894 -5.217 -10.932 1.00 22.01 N ATOM 138 CE2 TRP A 8 8.730 -4.483 -11.731 1.00 50.20 C ATOM 139 CE3 TRP A 8 11.102 -4.279 -12.136 1.00 44.42 C ATOM 140 CZ2 TRP A 8 8.439 -3.503 -12.677 1.00 34.42 C ATOM 141 CZ3 TRP A 8 10.812 -3.307 -13.075 1.00 35.02 C ATOM 142 CH2 TRP A 8 9.489 -2.926 -13.338 1.00 32.53 C ATOM 0 H TRP A 8 10.163 -7.359 -7.573 1.00 23.13 H new ATOM 0 HA TRP A 8 10.223 -8.527 -10.252 1.00 22.33 H new ATOM 0 HB2 TRP A 8 11.442 -6.094 -8.915 1.00 53.42 H new ATOM 0 HB3 TRP A 8 11.969 -6.621 -10.501 1.00 53.42 H new ATOM 0 HD1 TRP A 8 8.252 -6.759 -9.431 1.00 14.20 H new ATOM 0 HE1 TRP A 8 6.877 -5.147 -10.915 1.00 22.01 H new ATOM 0 HE3 TRP A 8 12.125 -4.565 -11.939 1.00 44.42 H new ATOM 0 HZ2 TRP A 8 7.420 -3.209 -12.882 1.00 34.42 H new ATOM 0 HZ3 TRP A 8 11.618 -2.833 -13.615 1.00 35.02 H new ATOM 0 HH2 TRP A 8 9.295 -2.162 -14.077 1.00 32.53 H new ATOM 153 N VAL A 9 12.523 -8.986 -8.004 1.00 40.12 N ATOM 154 CA VAL A 9 13.741 -9.723 -7.690 1.00 30.22 C ATOM 155 C VAL A 9 13.467 -11.220 -7.590 1.00 2.54 C ATOM 156 O VAL A 9 14.360 -12.040 -7.803 1.00 73.14 O ATOM 157 CB VAL A 9 14.366 -9.237 -6.369 1.00 30.14 C ATOM 158 CG1 VAL A 9 15.617 -10.038 -6.043 1.00 64.32 C ATOM 159 CG2 VAL A 9 14.679 -7.750 -6.443 1.00 62.41 C ATOM 0 H VAL A 9 12.056 -8.578 -7.194 1.00 40.12 H new ATOM 0 HA VAL A 9 14.442 -9.538 -8.504 1.00 30.22 H new ATOM 0 HB VAL A 9 13.645 -9.394 -5.567 1.00 30.14 H new ATOM 0 HG11 VAL A 9 16.044 -9.680 -5.106 1.00 64.32 H new ATOM 0 HG12 VAL A 9 15.359 -11.092 -5.945 1.00 64.32 H new ATOM 0 HG13 VAL A 9 16.346 -9.916 -6.844 1.00 64.32 H new ATOM 0 HG21 VAL A 9 15.120 -7.424 -5.501 1.00 62.41 H new ATOM 0 HG22 VAL A 9 15.382 -7.566 -7.256 1.00 62.41 H new ATOM 0 HG23 VAL A 9 13.760 -7.193 -6.625 1.00 62.41 H new ATOM 169 N ASP A 10 12.227 -11.568 -7.264 1.00 4.24 N ATOM 170 CA ASP A 10 11.834 -12.966 -7.136 1.00 65.43 C ATOM 171 C ASP A 10 12.191 -13.748 -8.397 1.00 40.10 C ATOM 172 O ASP A 10 12.965 -14.705 -8.366 1.00 12.04 O ATOM 173 CB ASP A 10 10.334 -13.074 -6.862 1.00 54.22 C ATOM 174 CG ASP A 10 10.033 -13.458 -5.427 1.00 3.44 C ATOM 175 OD1 ASP A 10 10.885 -13.196 -4.552 1.00 43.43 O ATOM 176 OD2 ASP A 10 8.947 -14.021 -5.177 1.00 54.34 O ATOM 0 H ASP A 10 11.477 -10.901 -7.084 1.00 4.24 H new ATOM 0 HA ASP A 10 12.380 -13.396 -6.296 1.00 65.43 H new ATOM 0 HB2 ASP A 10 9.857 -12.120 -7.087 1.00 54.22 H new ATOM 0 HB3 ASP A 10 9.898 -13.815 -7.532 1.00 54.22 H new ATOM 181 N PRO A 11 11.613 -13.333 -9.534 1.00 45.32 N ATOM 182 CA PRO A 11 11.855 -13.980 -10.827 1.00 31.20 C ATOM 183 C PRO A 11 13.270 -13.737 -11.342 1.00 34.53 C ATOM 184 O PRO A 11 13.759 -14.464 -12.206 1.00 52.11 O ATOM 185 CB PRO A 11 10.829 -13.320 -11.751 1.00 71.14 C ATOM 186 CG PRO A 11 10.557 -11.994 -11.130 1.00 43.41 C ATOM 187 CD PRO A 11 10.681 -12.199 -9.646 1.00 13.34 C ATOM 0 HA PRO A 11 11.758 -15.064 -10.765 1.00 31.20 H new ATOM 0 HB2 PRO A 11 11.220 -13.211 -12.763 1.00 71.14 H new ATOM 0 HB3 PRO A 11 9.920 -13.917 -11.824 1.00 71.14 H new ATOM 0 HG2 PRO A 11 11.267 -11.245 -11.481 1.00 43.41 H new ATOM 0 HG3 PRO A 11 9.561 -11.637 -11.393 1.00 43.41 H new ATOM 0 HD2 PRO A 11 11.069 -11.310 -9.149 1.00 13.34 H new ATOM 0 HD3 PRO A 11 9.717 -12.425 -9.190 1.00 13.34 H new ATOM 195 N ALA A 12 13.922 -12.712 -10.804 1.00 51.35 N ATOM 196 CA ALA A 12 15.282 -12.375 -11.208 1.00 75.20 C ATOM 197 C ALA A 12 16.279 -13.408 -10.693 1.00 55.21 C ATOM 198 O ALA A 12 16.975 -14.056 -11.475 1.00 3.25 O ATOM 199 CB ALA A 12 15.652 -10.986 -10.709 1.00 32.52 C ATOM 0 H ALA A 12 13.531 -12.100 -10.087 1.00 51.35 H new ATOM 0 HA ALA A 12 15.323 -12.380 -12.297 1.00 75.20 H new ATOM 0 HB1 ALA A 12 16.670 -10.748 -11.018 1.00 32.52 H new ATOM 0 HB2 ALA A 12 14.964 -10.253 -11.130 1.00 32.52 H new ATOM 0 HB3 ALA A 12 15.588 -10.961 -9.621 1.00 32.52 H new ATOM 205 N TYR A 13 16.342 -13.556 -9.375 1.00 10.44 N ATOM 206 CA TYR A 13 17.256 -14.508 -8.755 1.00 45.53 C ATOM 207 C TYR A 13 17.032 -15.914 -9.303 1.00 0.32 C ATOM 208 O TYR A 13 17.984 -16.639 -9.587 1.00 61.45 O ATOM 209 CB TYR A 13 17.077 -14.505 -7.236 1.00 50.03 C ATOM 210 CG TYR A 13 18.358 -14.761 -6.475 1.00 11.12 C ATOM 211 CD1 TYR A 13 19.262 -13.735 -6.232 1.00 43.52 C ATOM 212 CD2 TYR A 13 18.663 -16.030 -5.997 1.00 2.52 C ATOM 213 CE1 TYR A 13 20.434 -13.964 -5.538 1.00 30.24 C ATOM 214 CE2 TYR A 13 19.832 -16.268 -5.300 1.00 31.11 C ATOM 215 CZ TYR A 13 20.714 -15.232 -5.073 1.00 62.53 C ATOM 216 OH TYR A 13 21.880 -15.465 -4.380 1.00 32.13 O ATOM 0 H TYR A 13 15.771 -13.029 -8.715 1.00 10.44 H new ATOM 0 HA TYR A 13 18.275 -14.203 -8.994 1.00 45.53 H new ATOM 0 HB2 TYR A 13 16.668 -13.543 -6.929 1.00 50.03 H new ATOM 0 HB3 TYR A 13 16.344 -15.265 -6.963 1.00 50.03 H new ATOM 0 HD1 TYR A 13 19.045 -12.740 -6.592 1.00 43.52 H new ATOM 0 HD2 TYR A 13 17.975 -16.843 -6.173 1.00 2.52 H new ATOM 0 HE1 TYR A 13 21.127 -13.155 -5.360 1.00 30.24 H new ATOM 0 HE2 TYR A 13 20.054 -17.260 -4.935 1.00 31.11 H new ATOM 0 HH TYR A 13 21.924 -16.409 -4.122 1.00 32.13 H new ATOM 226 N GLU A 14 15.765 -16.290 -9.448 1.00 23.23 N ATOM 227 CA GLU A 14 15.415 -17.609 -9.961 1.00 20.31 C ATOM 228 C GLU A 14 15.961 -17.807 -11.372 1.00 42.31 C ATOM 229 O GLU A 14 16.323 -18.918 -11.760 1.00 54.21 O ATOM 230 CB GLU A 14 13.896 -17.795 -9.959 1.00 42.24 C ATOM 231 CG GLU A 14 13.304 -17.960 -8.570 1.00 5.33 C ATOM 232 CD GLU A 14 12.335 -19.123 -8.483 1.00 3.35 C ATOM 233 OE1 GLU A 14 12.712 -20.240 -8.893 1.00 63.34 O ATOM 234 OE2 GLU A 14 11.201 -18.916 -8.004 1.00 53.32 O ATOM 0 H GLU A 14 14.965 -15.700 -9.218 1.00 23.23 H new ATOM 0 HA GLU A 14 15.866 -18.356 -9.308 1.00 20.31 H new ATOM 0 HB2 GLU A 14 13.433 -16.935 -10.442 1.00 42.24 H new ATOM 0 HB3 GLU A 14 13.645 -18.670 -10.558 1.00 42.24 H new ATOM 0 HG2 GLU A 14 14.110 -18.109 -7.851 1.00 5.33 H new ATOM 0 HG3 GLU A 14 12.790 -17.042 -8.287 1.00 5.33 H new ATOM 241 N PHE A 15 16.017 -16.721 -12.136 1.00 5.54 N ATOM 242 CA PHE A 15 16.518 -16.773 -13.504 1.00 74.44 C ATOM 243 C PHE A 15 18.030 -16.977 -13.523 1.00 73.54 C ATOM 244 O PHE A 15 18.538 -17.866 -14.208 1.00 41.32 O ATOM 245 CB PHE A 15 16.156 -15.488 -14.252 1.00 73.41 C ATOM 246 CG PHE A 15 15.403 -15.730 -15.529 1.00 50.23 C ATOM 247 CD1 PHE A 15 15.967 -16.477 -16.551 1.00 11.13 C ATOM 248 CD2 PHE A 15 14.132 -15.209 -15.708 1.00 54.15 C ATOM 249 CE1 PHE A 15 15.277 -16.701 -17.727 1.00 72.31 C ATOM 250 CE2 PHE A 15 13.437 -15.430 -16.882 1.00 75.34 C ATOM 251 CZ PHE A 15 14.010 -16.176 -17.893 1.00 63.34 C ATOM 0 H PHE A 15 15.721 -15.794 -11.830 1.00 5.54 H new ATOM 0 HA PHE A 15 16.049 -17.621 -14.004 1.00 74.44 H new ATOM 0 HB2 PHE A 15 15.555 -14.854 -13.600 1.00 73.41 H new ATOM 0 HB3 PHE A 15 17.070 -14.938 -14.477 1.00 73.41 H new ATOM 0 HD1 PHE A 15 16.958 -16.889 -16.427 1.00 11.13 H new ATOM 0 HD2 PHE A 15 13.679 -14.624 -14.921 1.00 54.15 H new ATOM 0 HE1 PHE A 15 15.728 -17.286 -18.515 1.00 72.31 H new ATOM 0 HE2 PHE A 15 12.446 -15.019 -17.009 1.00 75.34 H new ATOM 0 HZ PHE A 15 13.469 -16.349 -18.812 1.00 63.34 H new ATOM 261 N ILE A 16 18.742 -16.149 -12.768 1.00 0.24 N ATOM 262 CA ILE A 16 20.195 -16.238 -12.697 1.00 22.20 C ATOM 263 C ILE A 16 20.635 -17.560 -12.076 1.00 40.22 C ATOM 264 O ILE A 16 21.736 -18.046 -12.338 1.00 13.34 O ATOM 265 CB ILE A 16 20.792 -15.077 -11.880 1.00 53.33 C ATOM 266 CG1 ILE A 16 20.231 -13.740 -12.369 1.00 52.24 C ATOM 267 CG2 ILE A 16 22.310 -15.087 -11.976 1.00 20.12 C ATOM 268 CD1 ILE A 16 20.485 -13.479 -13.837 1.00 44.54 C ATOM 0 H ILE A 16 18.336 -15.408 -12.196 1.00 0.24 H new ATOM 0 HA ILE A 16 20.565 -16.178 -13.721 1.00 22.20 H new ATOM 0 HB ILE A 16 20.513 -15.207 -10.834 1.00 53.33 H new ATOM 0 HG12 ILE A 16 19.157 -13.717 -12.185 1.00 52.24 H new ATOM 0 HG13 ILE A 16 20.673 -12.934 -11.783 1.00 52.24 H new ATOM 0 HG21 ILE A 16 22.717 -14.261 -11.393 1.00 20.12 H new ATOM 0 HG22 ILE A 16 22.693 -16.030 -11.585 1.00 20.12 H new ATOM 0 HG23 ILE A 16 22.609 -14.978 -13.018 1.00 20.12 H new ATOM 0 HD11 ILE A 16 20.060 -12.514 -14.114 1.00 44.54 H new ATOM 0 HD12 ILE A 16 21.559 -13.470 -14.024 1.00 44.54 H new ATOM 0 HD13 ILE A 16 20.020 -14.265 -14.432 1.00 44.54 H new ATOM 280 N LYS A 17 19.767 -18.139 -11.253 1.00 50.45 N ATOM 281 CA LYS A 17 20.063 -19.406 -10.597 1.00 32.33 C ATOM 282 C LYS A 17 20.430 -20.477 -11.620 1.00 14.52 C ATOM 283 O LYS A 17 21.146 -21.427 -11.309 1.00 3.23 O ATOM 284 CB LYS A 17 18.861 -19.868 -9.769 1.00 5.25 C ATOM 285 CG LYS A 17 18.753 -19.180 -8.419 1.00 13.41 C ATOM 286 CD LYS A 17 18.734 -20.185 -7.280 1.00 71.40 C ATOM 287 CE LYS A 17 18.074 -19.608 -6.037 1.00 54.04 C ATOM 288 NZ LYS A 17 17.297 -20.637 -5.293 1.00 32.51 N ATOM 0 H LYS A 17 18.852 -17.750 -11.025 1.00 50.45 H new ATOM 0 HA LYS A 17 20.916 -19.253 -9.936 1.00 32.33 H new ATOM 0 HB2 LYS A 17 17.948 -19.684 -10.335 1.00 5.25 H new ATOM 0 HB3 LYS A 17 18.929 -20.945 -9.614 1.00 5.25 H new ATOM 0 HG2 LYS A 17 19.593 -18.498 -8.289 1.00 13.41 H new ATOM 0 HG3 LYS A 17 17.845 -18.577 -8.389 1.00 13.41 H new ATOM 0 HD2 LYS A 17 18.200 -21.082 -7.594 1.00 71.40 H new ATOM 0 HD3 LYS A 17 19.754 -20.488 -7.044 1.00 71.40 H new ATOM 0 HE2 LYS A 17 18.837 -19.186 -5.383 1.00 54.04 H new ATOM 0 HE3 LYS A 17 17.413 -18.790 -6.323 1.00 54.04 H new ATOM 0 HZ1 LYS A 17 16.863 -20.204 -4.453 1.00 32.51 H new ATOM 0 HZ2 LYS A 17 16.552 -21.022 -5.908 1.00 32.51 H new ATOM 0 HZ3 LYS A 17 17.933 -21.405 -4.997 1.00 32.51 H new ATOM 302 N GLY A 18 19.934 -20.314 -12.843 1.00 31.50 N ATOM 303 CA GLY A 18 20.222 -21.274 -13.893 1.00 52.32 C ATOM 304 C GLY A 18 20.728 -20.612 -15.160 1.00 32.32 C ATOM 305 O GLY A 18 21.818 -20.924 -15.639 1.00 23.33 O ATOM 0 H GLY A 18 19.339 -19.535 -13.125 1.00 31.50 H new ATOM 0 HA2 GLY A 18 20.966 -21.986 -13.536 1.00 52.32 H new ATOM 0 HA3 GLY A 18 19.320 -21.843 -14.119 1.00 52.32 H new ATOM 309 N PHE A 19 19.934 -19.697 -15.705 1.00 73.14 N ATOM 310 CA PHE A 19 20.306 -18.992 -16.926 1.00 41.31 C ATOM 311 C PHE A 19 21.685 -18.353 -16.786 1.00 60.54 C ATOM 312 O PHE A 19 22.404 -18.181 -17.770 1.00 21.54 O ATOM 313 CB PHE A 19 19.266 -17.919 -17.258 1.00 25.21 C ATOM 314 CG PHE A 19 19.692 -16.993 -18.361 1.00 51.11 C ATOM 315 CD1 PHE A 19 20.410 -15.842 -18.079 1.00 0.01 C ATOM 316 CD2 PHE A 19 19.374 -17.273 -19.680 1.00 63.32 C ATOM 317 CE1 PHE A 19 20.802 -14.988 -19.092 1.00 50.41 C ATOM 318 CE2 PHE A 19 19.764 -16.423 -20.698 1.00 10.22 C ATOM 319 CZ PHE A 19 20.480 -15.279 -20.403 1.00 73.02 C ATOM 0 H PHE A 19 19.029 -19.426 -15.321 1.00 73.14 H new ATOM 0 HA PHE A 19 20.341 -19.718 -17.738 1.00 41.31 H new ATOM 0 HB2 PHE A 19 18.333 -18.405 -17.542 1.00 25.21 H new ATOM 0 HB3 PHE A 19 19.061 -17.334 -16.362 1.00 25.21 H new ATOM 0 HD1 PHE A 19 20.666 -15.610 -17.056 1.00 0.01 H new ATOM 0 HD2 PHE A 19 18.815 -18.166 -19.916 1.00 63.32 H new ATOM 0 HE1 PHE A 19 21.360 -14.093 -18.859 1.00 50.41 H new ATOM 0 HE2 PHE A 19 19.509 -16.653 -21.722 1.00 10.22 H new ATOM 0 HZ PHE A 19 20.787 -14.613 -21.196 1.00 73.02 H new