USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=2 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+ -166:sc= -0.0735 (180deg=-0.39) USER MOD ----------------------------------------------------------------- ATOM 23 N LYS A 2 -0.687 -2.774 -2.770 1.00 2.24 N ATOM 24 CA LYS A 2 -0.400 -4.046 -3.421 1.00 64.11 C ATOM 25 C LYS A 2 1.049 -4.463 -3.187 1.00 11.25 C ATOM 26 O LYS A 2 1.325 -5.608 -2.831 1.00 31.53 O ATOM 27 CB LYS A 2 -0.676 -3.947 -4.923 1.00 71.41 C ATOM 28 CG LYS A 2 -2.155 -3.933 -5.270 1.00 1.44 C ATOM 29 CD LYS A 2 -2.460 -2.930 -6.369 1.00 41.45 C ATOM 30 CE LYS A 2 -3.958 -2.753 -6.563 1.00 72.32 C ATOM 31 NZ LYS A 2 -4.321 -1.332 -6.817 1.00 51.50 N ATOM 0 HA LYS A 2 -1.052 -4.803 -2.986 1.00 64.11 H new ATOM 0 HB2 LYS A 2 -0.212 -3.040 -5.310 1.00 71.41 H new ATOM 0 HB3 LYS A 2 -0.201 -4.788 -5.427 1.00 71.41 H new ATOM 0 HG2 LYS A 2 -2.464 -4.928 -5.589 1.00 1.44 H new ATOM 0 HG3 LYS A 2 -2.736 -3.688 -4.381 1.00 1.44 H new ATOM 0 HD2 LYS A 2 -2.008 -1.969 -6.122 1.00 41.45 H new ATOM 0 HD3 LYS A 2 -2.008 -3.264 -7.303 1.00 41.45 H new ATOM 0 HE2 LYS A 2 -4.291 -3.368 -7.399 1.00 72.32 H new ATOM 0 HE3 LYS A 2 -4.483 -3.109 -5.677 1.00 72.32 H new ATOM 0 HZ1 LYS A 2 -5.350 -1.254 -6.944 1.00 51.50 H new ATOM 0 HZ2 LYS A 2 -4.027 -0.749 -6.008 1.00 51.50 H new ATOM 0 HZ3 LYS A 2 -3.840 -0.999 -7.677 1.00 51.50 H new ATOM 45 N TRP A 3 1.969 -3.526 -3.387 1.00 33.04 N ATOM 46 CA TRP A 3 3.389 -3.797 -3.195 1.00 41.41 C ATOM 47 C TRP A 3 3.836 -4.984 -4.041 1.00 41.53 C ATOM 48 O TRP A 3 4.465 -5.914 -3.539 1.00 43.13 O ATOM 49 CB TRP A 3 3.683 -4.067 -1.719 1.00 21.43 C ATOM 50 CG TRP A 3 3.722 -2.824 -0.883 1.00 43.10 C ATOM 51 CD1 TRP A 3 4.132 -1.583 -1.279 1.00 42.21 C ATOM 52 CD2 TRP A 3 3.339 -2.702 0.491 1.00 32.40 C ATOM 53 NE1 TRP A 3 4.027 -0.697 -0.234 1.00 34.00 N ATOM 54 CE2 TRP A 3 3.541 -1.359 0.863 1.00 45.12 C ATOM 55 CE3 TRP A 3 2.842 -3.597 1.443 1.00 40.13 C ATOM 56 CZ2 TRP A 3 3.265 -0.892 2.145 1.00 4.01 C ATOM 57 CZ3 TRP A 3 2.569 -3.132 2.715 1.00 11.01 C ATOM 58 CH2 TRP A 3 2.780 -1.790 3.057 1.00 41.41 C ATOM 0 H TRP A 3 1.757 -2.573 -3.682 1.00 33.04 H new ATOM 0 HA TRP A 3 3.948 -2.917 -3.514 1.00 41.41 H new ATOM 0 HB2 TRP A 3 2.923 -4.739 -1.322 1.00 21.43 H new ATOM 0 HB3 TRP A 3 4.640 -4.583 -1.635 1.00 21.43 H new ATOM 0 HD1 TRP A 3 4.487 -1.334 -2.268 1.00 42.21 H new ATOM 0 HE1 TRP A 3 4.271 0.293 -0.269 1.00 34.00 H new ATOM 0 HE3 TRP A 3 2.674 -4.633 1.189 1.00 40.13 H new ATOM 0 HZ2 TRP A 3 3.428 0.142 2.411 1.00 4.01 H new ATOM 0 HZ3 TRP A 3 2.186 -3.815 3.459 1.00 11.01 H new ATOM 0 HH2 TRP A 3 2.556 -1.458 4.060 1.00 41.41 H new ATOM 69 N GLY A 4 3.507 -4.945 -5.329 1.00 51.50 N ATOM 70 CA GLY A 4 3.883 -6.023 -6.224 1.00 22.21 C ATOM 71 C GLY A 4 5.206 -5.766 -6.918 1.00 20.11 C ATOM 72 O GLY A 4 5.511 -6.386 -7.937 1.00 32.34 O ATOM 0 H GLY A 4 2.987 -4.186 -5.768 1.00 51.50 H new ATOM 0 HA2 GLY A 4 3.947 -6.954 -5.660 1.00 22.21 H new ATOM 0 HA3 GLY A 4 3.103 -6.157 -6.974 1.00 22.21 H new ATOM 76 N TRP A 5 5.992 -4.849 -6.367 1.00 44.40 N ATOM 77 CA TRP A 5 7.290 -4.510 -6.941 1.00 55.53 C ATOM 78 C TRP A 5 8.346 -5.534 -6.543 1.00 31.14 C ATOM 79 O TRP A 5 8.960 -6.173 -7.398 1.00 53.03 O ATOM 80 CB TRP A 5 7.720 -3.113 -6.491 1.00 3.30 C ATOM 81 CG TRP A 5 6.687 -2.059 -6.754 1.00 4.02 C ATOM 82 CD1 TRP A 5 5.676 -2.113 -7.670 1.00 33.44 C ATOM 83 CD2 TRP A 5 6.567 -0.794 -6.095 1.00 1.32 C ATOM 84 NE1 TRP A 5 4.934 -0.958 -7.620 1.00 13.14 N ATOM 85 CE2 TRP A 5 5.460 -0.133 -6.661 1.00 55.41 C ATOM 86 CE3 TRP A 5 7.286 -0.156 -5.080 1.00 53.42 C ATOM 87 CZ2 TRP A 5 5.057 1.134 -6.246 1.00 41.02 C ATOM 88 CZ3 TRP A 5 6.885 1.102 -4.670 1.00 21.32 C ATOM 89 CH2 TRP A 5 5.779 1.735 -5.251 1.00 51.43 C ATOM 0 H TRP A 5 5.754 -4.327 -5.524 1.00 44.40 H new ATOM 0 HA TRP A 5 7.193 -4.520 -8.027 1.00 55.53 H new ATOM 0 HB2 TRP A 5 7.942 -3.135 -5.424 1.00 3.30 H new ATOM 0 HB3 TRP A 5 8.643 -2.842 -7.003 1.00 3.30 H new ATOM 0 HD1 TRP A 5 5.487 -2.942 -8.336 1.00 33.44 H new ATOM 0 HE1 TRP A 5 4.123 -0.749 -8.202 1.00 13.14 H new ATOM 0 HE3 TRP A 5 8.139 -0.637 -4.625 1.00 53.42 H new ATOM 0 HZ2 TRP A 5 4.205 1.625 -6.693 1.00 41.02 H new ATOM 0 HZ3 TRP A 5 7.434 1.605 -3.888 1.00 21.32 H new ATOM 0 HH2 TRP A 5 5.490 2.717 -4.907 1.00 51.43 H new ATOM 100 N LEU A 6 8.554 -5.687 -5.239 1.00 54.44 N ATOM 101 CA LEU A 6 9.537 -6.635 -4.727 1.00 53.12 C ATOM 102 C LEU A 6 9.124 -8.070 -5.041 1.00 3.51 C ATOM 103 O LEU A 6 9.970 -8.953 -5.179 1.00 10.13 O ATOM 104 CB LEU A 6 9.705 -6.459 -3.217 1.00 22.20 C ATOM 105 CG LEU A 6 8.453 -6.690 -2.371 1.00 32.05 C ATOM 106 CD1 LEU A 6 8.630 -7.907 -1.476 1.00 71.10 C ATOM 107 CD2 LEU A 6 8.137 -5.456 -1.538 1.00 54.25 C ATOM 0 H LEU A 6 8.055 -5.167 -4.518 1.00 54.44 H new ATOM 0 HA LEU A 6 10.489 -6.435 -5.218 1.00 53.12 H new ATOM 0 HB2 LEU A 6 10.481 -7.144 -2.876 1.00 22.20 H new ATOM 0 HB3 LEU A 6 10.066 -5.448 -3.027 1.00 22.20 H new ATOM 0 HG LEU A 6 7.614 -6.876 -3.042 1.00 32.05 H new ATOM 0 HD11 LEU A 6 7.729 -8.056 -0.881 1.00 71.10 H new ATOM 0 HD12 LEU A 6 8.808 -8.789 -2.092 1.00 71.10 H new ATOM 0 HD13 LEU A 6 9.481 -7.750 -0.813 1.00 71.10 H new ATOM 0 HD21 LEU A 6 7.243 -5.638 -0.942 1.00 54.25 H new ATOM 0 HD22 LEU A 6 8.976 -5.239 -0.877 1.00 54.25 H new ATOM 0 HD23 LEU A 6 7.966 -4.606 -2.198 1.00 54.25 H new ATOM 119 N ALA A 7 7.819 -8.293 -5.154 1.00 62.24 N ATOM 120 CA ALA A 7 7.295 -9.619 -5.456 1.00 71.32 C ATOM 121 C ALA A 7 7.652 -10.040 -6.878 1.00 31.43 C ATOM 122 O ALA A 7 7.777 -11.230 -7.170 1.00 13.32 O ATOM 123 CB ALA A 7 5.787 -9.648 -5.258 1.00 75.14 C ATOM 0 H ALA A 7 7.106 -7.573 -5.041 1.00 62.24 H new ATOM 0 HA ALA A 7 7.755 -10.329 -4.769 1.00 71.32 H new ATOM 0 HB1 ALA A 7 5.409 -10.644 -5.487 1.00 75.14 H new ATOM 0 HB2 ALA A 7 5.551 -9.399 -4.223 1.00 75.14 H new ATOM 0 HB3 ALA A 7 5.319 -8.921 -5.922 1.00 75.14 H new ATOM 129 N TRP A 8 7.814 -9.059 -7.757 1.00 42.41 N ATOM 130 CA TRP A 8 8.156 -9.328 -9.149 1.00 64.41 C ATOM 131 C TRP A 8 9.669 -9.364 -9.341 1.00 35.01 C ATOM 132 O TRP A 8 10.175 -10.037 -10.239 1.00 35.43 O ATOM 133 CB TRP A 8 7.539 -8.268 -10.062 1.00 51.02 C ATOM 134 CG TRP A 8 6.084 -8.497 -10.339 1.00 13.11 C ATOM 135 CD1 TRP A 8 5.150 -8.980 -9.467 1.00 71.25 C ATOM 136 CD2 TRP A 8 5.397 -8.254 -11.572 1.00 2.55 C ATOM 137 NE1 TRP A 8 3.924 -9.052 -10.084 1.00 61.02 N ATOM 138 CE2 TRP A 8 4.049 -8.611 -11.375 1.00 71.10 C ATOM 139 CE3 TRP A 8 5.789 -7.766 -12.821 1.00 65.52 C ATOM 140 CZ2 TRP A 8 3.095 -8.497 -12.382 1.00 74.55 C ATOM 141 CZ3 TRP A 8 4.841 -7.655 -13.820 1.00 42.41 C ATOM 142 CH2 TRP A 8 3.507 -8.018 -13.596 1.00 55.11 C ATOM 0 H TRP A 8 7.714 -8.069 -7.531 1.00 42.41 H new ATOM 0 HA TRP A 8 7.751 -10.305 -9.414 1.00 64.41 H new ATOM 0 HB2 TRP A 8 7.664 -7.287 -9.604 1.00 51.02 H new ATOM 0 HB3 TRP A 8 8.083 -8.251 -11.006 1.00 51.02 H new ATOM 0 HD1 TRP A 8 5.346 -9.264 -8.443 1.00 71.25 H new ATOM 0 HE1 TRP A 8 3.061 -9.381 -9.651 1.00 61.02 H new ATOM 0 HE3 TRP A 8 6.815 -7.481 -13.002 1.00 65.52 H new ATOM 0 HZ2 TRP A 8 2.066 -8.777 -12.211 1.00 74.55 H new ATOM 0 HZ3 TRP A 8 5.134 -7.282 -14.790 1.00 42.41 H new ATOM 0 HH2 TRP A 8 2.789 -7.918 -14.397 1.00 55.11 H new ATOM 153 N VAL A 9 10.386 -8.635 -8.492 1.00 31.24 N ATOM 154 CA VAL A 9 11.841 -8.585 -8.567 1.00 41.04 C ATOM 155 C VAL A 9 12.465 -9.855 -8.001 1.00 20.40 C ATOM 156 O VAL A 9 13.561 -10.251 -8.398 1.00 60.41 O ATOM 157 CB VAL A 9 12.401 -7.368 -7.807 1.00 60.10 C ATOM 158 CG1 VAL A 9 13.920 -7.346 -7.879 1.00 22.45 C ATOM 159 CG2 VAL A 9 11.814 -6.078 -8.361 1.00 25.41 C ATOM 0 H VAL A 9 9.983 -8.071 -7.744 1.00 31.24 H new ATOM 0 HA VAL A 9 12.100 -8.496 -9.622 1.00 41.04 H new ATOM 0 HB VAL A 9 12.112 -7.451 -6.759 1.00 60.10 H new ATOM 0 HG11 VAL A 9 14.297 -6.479 -7.337 1.00 22.45 H new ATOM 0 HG12 VAL A 9 14.319 -8.256 -7.431 1.00 22.45 H new ATOM 0 HG13 VAL A 9 14.234 -7.287 -8.921 1.00 22.45 H new ATOM 0 HG21 VAL A 9 12.220 -5.228 -7.812 1.00 25.41 H new ATOM 0 HG22 VAL A 9 12.071 -5.985 -9.416 1.00 25.41 H new ATOM 0 HG23 VAL A 9 10.730 -6.095 -8.252 1.00 25.41 H new ATOM 169 N ASP A 10 11.760 -10.490 -7.071 1.00 71.54 N ATOM 170 CA ASP A 10 12.244 -11.718 -6.451 1.00 35.25 C ATOM 171 C ASP A 10 12.607 -12.756 -7.508 1.00 52.55 C ATOM 172 O ASP A 10 13.750 -13.202 -7.609 1.00 12.13 O ATOM 173 CB ASP A 10 11.186 -12.287 -5.503 1.00 1.41 C ATOM 174 CG ASP A 10 11.568 -12.124 -4.045 1.00 12.42 C ATOM 175 OD1 ASP A 10 12.487 -12.836 -3.589 1.00 1.44 O ATOM 176 OD2 ASP A 10 10.948 -11.284 -3.360 1.00 52.51 O ATOM 0 H ASP A 10 10.852 -10.175 -6.730 1.00 71.54 H new ATOM 0 HA ASP A 10 13.142 -11.478 -5.881 1.00 35.25 H new ATOM 0 HB2 ASP A 10 10.234 -11.788 -5.684 1.00 1.41 H new ATOM 0 HB3 ASP A 10 11.038 -13.345 -5.721 1.00 1.41 H new ATOM 181 N PRO A 11 11.612 -13.150 -8.317 1.00 32.22 N ATOM 182 CA PRO A 11 11.802 -14.140 -9.381 1.00 41.03 C ATOM 183 C PRO A 11 12.652 -13.602 -10.528 1.00 32.34 C ATOM 184 O PRO A 11 13.174 -14.368 -11.338 1.00 12.43 O ATOM 185 CB PRO A 11 10.376 -14.424 -9.860 1.00 64.42 C ATOM 186 CG PRO A 11 9.609 -13.194 -9.518 1.00 44.13 C ATOM 187 CD PRO A 11 10.225 -12.660 -8.254 1.00 74.23 C ATOM 0 HA PRO A 11 12.331 -15.024 -9.025 1.00 41.03 H new ATOM 0 HB2 PRO A 11 10.350 -14.621 -10.932 1.00 64.42 H new ATOM 0 HB3 PRO A 11 9.959 -15.301 -9.364 1.00 64.42 H new ATOM 0 HG2 PRO A 11 9.669 -12.460 -10.322 1.00 44.13 H new ATOM 0 HG3 PRO A 11 8.553 -13.421 -9.372 1.00 44.13 H new ATOM 0 HD2 PRO A 11 10.185 -11.571 -8.216 1.00 74.23 H new ATOM 0 HD3 PRO A 11 9.708 -13.029 -7.368 1.00 74.23 H new ATOM 195 N ALA A 12 12.787 -12.282 -10.589 1.00 54.43 N ATOM 196 CA ALA A 12 13.575 -11.642 -11.635 1.00 63.21 C ATOM 197 C ALA A 12 15.068 -11.846 -11.400 1.00 31.54 C ATOM 198 O ALA A 12 15.746 -12.506 -12.187 1.00 60.53 O ATOM 199 CB ALA A 12 13.249 -10.158 -11.709 1.00 51.14 C ATOM 0 H ALA A 12 12.361 -11.634 -9.926 1.00 54.43 H new ATOM 0 HA ALA A 12 13.316 -12.107 -12.586 1.00 63.21 H new ATOM 0 HB1 ALA A 12 13.845 -9.693 -12.494 1.00 51.14 H new ATOM 0 HB2 ALA A 12 12.190 -10.029 -11.933 1.00 51.14 H new ATOM 0 HB3 ALA A 12 13.478 -9.687 -10.753 1.00 51.14 H new ATOM 205 N TYR A 13 15.574 -11.276 -10.312 1.00 12.11 N ATOM 206 CA TYR A 13 16.988 -11.393 -9.975 1.00 15.04 C ATOM 207 C TYR A 13 17.429 -12.853 -9.976 1.00 32.41 C ATOM 208 O TYR A 13 18.443 -13.205 -10.576 1.00 65.43 O ATOM 209 CB TYR A 13 17.260 -10.767 -8.606 1.00 22.43 C ATOM 210 CG TYR A 13 18.671 -10.990 -8.108 1.00 75.42 C ATOM 211 CD1 TYR A 13 19.739 -10.286 -8.650 1.00 31.44 C ATOM 212 CD2 TYR A 13 18.934 -11.905 -7.096 1.00 3.35 C ATOM 213 CE1 TYR A 13 21.029 -10.488 -8.199 1.00 10.34 C ATOM 214 CE2 TYR A 13 20.221 -12.111 -6.637 1.00 61.32 C ATOM 215 CZ TYR A 13 21.265 -11.401 -7.192 1.00 50.12 C ATOM 216 OH TYR A 13 22.548 -11.603 -6.739 1.00 65.21 O ATOM 0 H TYR A 13 15.026 -10.728 -9.648 1.00 12.11 H new ATOM 0 HA TYR A 13 17.562 -10.859 -10.732 1.00 15.04 H new ATOM 0 HB2 TYR A 13 17.068 -9.695 -8.661 1.00 22.43 H new ATOM 0 HB3 TYR A 13 16.558 -11.180 -7.881 1.00 22.43 H new ATOM 0 HD1 TYR A 13 19.558 -9.569 -9.437 1.00 31.44 H new ATOM 0 HD2 TYR A 13 18.119 -12.464 -6.661 1.00 3.35 H new ATOM 0 HE1 TYR A 13 21.849 -9.934 -8.632 1.00 10.34 H new ATOM 0 HE2 TYR A 13 20.408 -12.824 -5.848 1.00 61.32 H new ATOM 0 HH TYR A 13 22.541 -12.277 -6.028 1.00 65.21 H new ATOM 226 N GLU A 14 16.657 -13.698 -9.299 1.00 64.51 N ATOM 227 CA GLU A 14 16.968 -15.121 -9.222 1.00 24.03 C ATOM 228 C GLU A 14 17.173 -15.710 -10.615 1.00 0.34 C ATOM 229 O GLU A 14 18.030 -16.570 -10.817 1.00 71.24 O ATOM 230 CB GLU A 14 15.849 -15.872 -8.498 1.00 53.11 C ATOM 231 CG GLU A 14 15.832 -15.640 -6.996 1.00 60.35 C ATOM 232 CD GLU A 14 15.352 -16.854 -6.224 1.00 51.23 C ATOM 233 OE1 GLU A 14 14.225 -17.320 -6.493 1.00 53.53 O ATOM 234 OE2 GLU A 14 16.102 -17.337 -5.351 1.00 65.44 O ATOM 0 H GLU A 14 15.813 -13.422 -8.797 1.00 64.51 H new ATOM 0 HA GLU A 14 17.895 -15.234 -8.659 1.00 24.03 H new ATOM 0 HB2 GLU A 14 14.889 -15.567 -8.915 1.00 53.11 H new ATOM 0 HB3 GLU A 14 15.955 -16.939 -8.691 1.00 53.11 H new ATOM 0 HG2 GLU A 14 16.835 -15.375 -6.662 1.00 60.35 H new ATOM 0 HG3 GLU A 14 15.186 -14.792 -6.770 1.00 60.35 H new ATOM 241 N PHE A 15 16.379 -15.240 -11.571 1.00 64.04 N ATOM 242 CA PHE A 15 16.471 -15.720 -12.945 1.00 64.23 C ATOM 243 C PHE A 15 17.739 -15.203 -13.619 1.00 2.25 C ATOM 244 O PHE A 15 18.404 -15.931 -14.357 1.00 11.53 O ATOM 245 CB PHE A 15 15.242 -15.284 -13.744 1.00 53.51 C ATOM 246 CG PHE A 15 14.405 -16.432 -14.231 1.00 53.54 C ATOM 247 CD1 PHE A 15 13.933 -17.387 -13.346 1.00 14.12 C ATOM 248 CD2 PHE A 15 14.090 -16.555 -15.575 1.00 35.11 C ATOM 249 CE1 PHE A 15 13.163 -18.445 -13.792 1.00 0.42 C ATOM 250 CE2 PHE A 15 13.320 -17.611 -16.027 1.00 12.42 C ATOM 251 CZ PHE A 15 12.855 -18.556 -15.134 1.00 2.03 C ATOM 0 H PHE A 15 15.665 -14.528 -11.420 1.00 64.04 H new ATOM 0 HA PHE A 15 16.512 -16.809 -12.920 1.00 64.23 H new ATOM 0 HB2 PHE A 15 14.626 -14.634 -13.122 1.00 53.51 H new ATOM 0 HB3 PHE A 15 15.566 -14.692 -14.600 1.00 53.51 H new ATOM 0 HD1 PHE A 15 14.169 -17.304 -12.295 1.00 14.12 H new ATOM 0 HD2 PHE A 15 14.450 -15.818 -16.277 1.00 35.11 H new ATOM 0 HE1 PHE A 15 12.803 -19.184 -13.092 1.00 0.42 H new ATOM 0 HE2 PHE A 15 13.083 -17.696 -17.077 1.00 12.42 H new ATOM 0 HZ PHE A 15 12.252 -19.380 -15.484 1.00 2.03 H new ATOM 261 N ILE A 16 18.067 -13.942 -13.359 1.00 2.32 N ATOM 262 CA ILE A 16 19.255 -13.327 -13.939 1.00 12.24 C ATOM 263 C ILE A 16 20.526 -13.998 -13.430 1.00 33.24 C ATOM 264 O ILE A 16 21.440 -14.289 -14.201 1.00 50.45 O ATOM 265 CB ILE A 16 19.321 -11.821 -13.622 1.00 31.03 C ATOM 266 CG1 ILE A 16 18.072 -11.111 -14.150 1.00 25.33 C ATOM 267 CG2 ILE A 16 20.578 -11.208 -14.220 1.00 62.55 C ATOM 268 CD1 ILE A 16 17.941 -11.160 -15.656 1.00 20.31 C ATOM 0 H ILE A 16 17.527 -13.326 -12.751 1.00 2.32 H new ATOM 0 HA ILE A 16 19.184 -13.460 -15.018 1.00 12.24 H new ATOM 0 HB ILE A 16 19.358 -11.694 -12.540 1.00 31.03 H new ATOM 0 HG12 ILE A 16 17.189 -11.565 -13.701 1.00 25.33 H new ATOM 0 HG13 ILE A 16 18.093 -10.070 -13.829 1.00 25.33 H new ATOM 0 HG21 ILE A 16 20.610 -10.144 -13.987 1.00 62.55 H new ATOM 0 HG22 ILE A 16 21.457 -11.698 -13.800 1.00 62.55 H new ATOM 0 HG23 ILE A 16 20.569 -11.343 -15.302 1.00 62.55 H new ATOM 0 HD11 ILE A 16 17.034 -10.638 -15.959 1.00 20.31 H new ATOM 0 HD12 ILE A 16 18.806 -10.679 -16.112 1.00 20.31 H new ATOM 0 HD13 ILE A 16 17.888 -12.198 -15.983 1.00 20.31 H new ATOM 280 N LYS A 17 20.576 -14.244 -12.125 1.00 24.41 N ATOM 281 CA LYS A 17 21.733 -14.885 -11.511 1.00 44.00 C ATOM 282 C LYS A 17 21.874 -16.327 -11.988 1.00 51.12 C ATOM 283 O LYS A 17 22.972 -16.880 -12.008 1.00 25.35 O ATOM 284 CB LYS A 17 21.612 -14.851 -9.986 1.00 14.11 C ATOM 285 CG LYS A 17 20.393 -15.588 -9.456 1.00 44.44 C ATOM 286 CD LYS A 17 20.355 -15.582 -7.937 1.00 60.14 C ATOM 287 CE LYS A 17 21.558 -16.301 -7.347 1.00 22.12 C ATOM 288 NZ LYS A 17 21.674 -17.696 -7.854 1.00 25.40 N ATOM 0 H LYS A 17 19.828 -14.009 -11.472 1.00 24.41 H new ATOM 0 HA LYS A 17 22.624 -14.333 -11.811 1.00 44.00 H new ATOM 0 HB2 LYS A 17 22.509 -15.289 -9.549 1.00 14.11 H new ATOM 0 HB3 LYS A 17 21.570 -13.813 -9.656 1.00 14.11 H new ATOM 0 HG2 LYS A 17 19.488 -15.123 -9.845 1.00 44.44 H new ATOM 0 HG3 LYS A 17 20.403 -16.617 -9.817 1.00 44.44 H new ATOM 0 HD2 LYS A 17 20.332 -14.554 -7.577 1.00 60.14 H new ATOM 0 HD3 LYS A 17 19.438 -16.061 -7.593 1.00 60.14 H new ATOM 0 HE2 LYS A 17 22.466 -15.749 -7.591 1.00 22.12 H new ATOM 0 HE3 LYS A 17 21.475 -16.315 -6.260 1.00 22.12 H new ATOM 0 HZ1 LYS A 17 22.348 -18.225 -7.264 1.00 25.40 H new ATOM 0 HZ2 LYS A 17 20.743 -18.158 -7.815 1.00 25.40 H new ATOM 0 HZ3 LYS A 17 22.012 -17.681 -8.837 1.00 25.40 H new ATOM 302 N GLY A 18 20.753 -16.930 -12.374 1.00 44.12 N ATOM 303 CA GLY A 18 20.774 -18.302 -12.848 1.00 3.45 C ATOM 304 C GLY A 18 21.046 -18.397 -14.336 1.00 24.43 C ATOM 305 O GLY A 18 21.453 -19.448 -14.834 1.00 15.44 O ATOM 0 H GLY A 18 19.831 -16.493 -12.367 1.00 44.12 H new ATOM 0 HA2 GLY A 18 21.538 -18.859 -12.306 1.00 3.45 H new ATOM 0 HA3 GLY A 18 19.817 -18.775 -12.626 1.00 3.45 H new ATOM 309 N PHE A 19 20.821 -17.299 -15.049 1.00 13.13 N ATOM 310 CA PHE A 19 21.042 -17.264 -16.490 1.00 35.13 C ATOM 311 C PHE A 19 22.516 -17.035 -16.809 1.00 21.04 C ATOM 312 O PHE A 19 23.037 -17.552 -17.796 1.00 74.21 O ATOM 313 CB PHE A 19 20.193 -16.164 -17.131 1.00 33.23 C ATOM 314 CG PHE A 19 19.022 -16.689 -17.912 1.00 44.04 C ATOM 315 CD1 PHE A 19 18.123 -17.569 -17.332 1.00 25.31 C ATOM 316 CD2 PHE A 19 18.821 -16.302 -19.227 1.00 51.33 C ATOM 317 CE1 PHE A 19 17.046 -18.054 -18.049 1.00 63.23 C ATOM 318 CE2 PHE A 19 17.745 -16.783 -19.950 1.00 21.04 C ATOM 319 CZ PHE A 19 16.856 -17.660 -19.359 1.00 42.33 C ATOM 0 H PHE A 19 20.486 -16.421 -14.653 1.00 13.13 H new ATOM 0 HA PHE A 19 20.745 -18.229 -16.901 1.00 35.13 H new ATOM 0 HB2 PHE A 19 19.829 -15.496 -16.351 1.00 33.23 H new ATOM 0 HB3 PHE A 19 20.823 -15.569 -17.792 1.00 33.23 H new ATOM 0 HD1 PHE A 19 18.266 -17.880 -16.307 1.00 25.31 H new ATOM 0 HD2 PHE A 19 19.513 -15.616 -19.693 1.00 51.33 H new ATOM 0 HE1 PHE A 19 16.353 -18.741 -17.585 1.00 63.23 H new ATOM 0 HE2 PHE A 19 17.600 -16.474 -20.975 1.00 21.04 H new ATOM 0 HZ PHE A 19 16.014 -18.037 -19.920 1.00 42.33 H new