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+ -173:sc=-0.000499 (180deg=-0.061) 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 -2.627 -5.436 -1.140 1.00 34.31 N ATOM 24 CA LYS A 2 -1.832 -6.644 -0.951 1.00 54.14 C ATOM 25 C LYS A 2 -0.375 -6.401 -1.332 1.00 33.02 C ATOM 26 O LYS A 2 0.534 -6.993 -0.751 1.00 3.02 O ATOM 27 CB LYS A 2 -2.404 -7.791 -1.787 1.00 72.40 C ATOM 28 CG LYS A 2 -2.378 -7.527 -3.282 1.00 42.34 C ATOM 29 CD LYS A 2 -3.470 -8.298 -4.005 1.00 11.54 C ATOM 30 CE LYS A 2 -3.399 -8.087 -5.509 1.00 61.43 C ATOM 31 NZ LYS A 2 -3.709 -6.681 -5.888 1.00 63.03 N ATOM 0 HA LYS A 2 -1.873 -6.915 0.104 1.00 54.14 H new ATOM 0 HB2 LYS A 2 -1.839 -8.699 -1.577 1.00 72.40 H new ATOM 0 HB3 LYS A 2 -3.432 -7.977 -1.477 1.00 72.40 H new ATOM 0 HG2 LYS A 2 -2.502 -6.460 -3.466 1.00 42.34 H new ATOM 0 HG3 LYS A 2 -1.405 -7.809 -3.685 1.00 42.34 H new ATOM 0 HD2 LYS A 2 -3.376 -9.361 -3.781 1.00 11.54 H new ATOM 0 HD3 LYS A 2 -4.446 -7.980 -3.638 1.00 11.54 H new ATOM 0 HE2 LYS A 2 -2.402 -8.348 -5.865 1.00 61.43 H new ATOM 0 HE3 LYS A 2 -4.100 -8.759 -6.003 1.00 61.43 H new ATOM 0 HZ1 LYS A 2 -3.767 -6.605 -6.924 1.00 63.03 H new ATOM 0 HZ2 LYS A 2 -4.619 -6.401 -5.469 1.00 63.03 H new ATOM 0 HZ3 LYS A 2 -2.958 -6.053 -5.536 1.00 63.03 H new ATOM 45 N TRP A 3 -0.162 -5.527 -2.308 1.00 42.24 N ATOM 46 CA TRP A 3 1.186 -5.205 -2.765 1.00 13.04 C ATOM 47 C TRP A 3 1.946 -6.469 -3.152 1.00 13.32 C ATOM 48 O TRP A 3 3.073 -6.686 -2.711 1.00 23.03 O ATOM 49 CB TRP A 3 1.949 -4.450 -1.675 1.00 14.11 C ATOM 50 CG TRP A 3 1.434 -3.062 -1.443 1.00 14.35 C ATOM 51 CD1 TRP A 3 0.931 -2.206 -2.381 1.00 32.31 C ATOM 52 CD2 TRP A 3 1.373 -2.368 -0.191 1.00 63.33 C ATOM 53 NE1 TRP A 3 0.562 -1.023 -1.788 1.00 55.24 N ATOM 54 CE2 TRP A 3 0.822 -1.097 -0.446 1.00 30.24 C ATOM 55 CE3 TRP A 3 1.729 -2.698 1.119 1.00 23.01 C ATOM 56 CZ2 TRP A 3 0.621 -0.158 0.563 1.00 72.25 C ATOM 57 CZ3 TRP A 3 1.529 -1.765 2.119 1.00 43.15 C ATOM 58 CH2 TRP A 3 0.979 -0.508 1.836 1.00 14.33 C ATOM 0 H TRP A 3 -0.904 -5.028 -2.799 1.00 42.24 H new ATOM 0 HA TRP A 3 1.102 -4.570 -3.647 1.00 13.04 H new ATOM 0 HB2 TRP A 3 1.889 -5.013 -0.743 1.00 14.11 H new ATOM 0 HB3 TRP A 3 3.003 -4.398 -1.949 1.00 14.11 H new ATOM 0 HD1 TRP A 3 0.837 -2.427 -3.434 1.00 32.31 H new ATOM 0 HE1 TRP A 3 0.159 -0.219 -2.270 1.00 55.24 H new ATOM 0 HE3 TRP A 3 2.153 -3.665 1.346 1.00 23.01 H new ATOM 0 HZ2 TRP A 3 0.198 0.812 0.348 1.00 72.25 H new ATOM 0 HZ3 TRP A 3 1.801 -2.009 3.135 1.00 43.15 H new ATOM 0 HH2 TRP A 3 0.835 0.199 2.639 1.00 14.33 H new ATOM 69 N GLY A 4 1.320 -7.300 -3.980 1.00 23.20 N ATOM 70 CA GLY A 4 1.954 -8.532 -4.412 1.00 73.24 C ATOM 71 C GLY A 4 2.710 -8.369 -5.716 1.00 54.01 C ATOM 72 O GLY A 4 3.015 -9.352 -6.391 1.00 54.14 O ATOM 0 H GLY A 4 0.386 -7.142 -4.359 1.00 23.20 H new ATOM 0 HA2 GLY A 4 2.641 -8.874 -3.638 1.00 73.24 H new ATOM 0 HA3 GLY A 4 1.195 -9.306 -4.530 1.00 73.24 H new ATOM 76 N TRP A 5 3.011 -7.125 -6.071 1.00 72.44 N ATOM 77 CA TRP A 5 3.734 -6.837 -7.305 1.00 23.04 C ATOM 78 C TRP A 5 5.231 -7.065 -7.124 1.00 31.52 C ATOM 79 O TRP A 5 5.835 -7.876 -7.827 1.00 73.54 O ATOM 80 CB TRP A 5 3.476 -5.396 -7.747 1.00 14.22 C ATOM 81 CG TRP A 5 2.019 -5.058 -7.848 1.00 71.02 C ATOM 82 CD1 TRP A 5 0.984 -5.934 -8.008 1.00 35.34 C ATOM 83 CD2 TRP A 5 1.437 -3.751 -7.799 1.00 11.11 C ATOM 84 NE1 TRP A 5 -0.207 -5.250 -8.060 1.00 72.55 N ATOM 85 CE2 TRP A 5 0.044 -3.910 -7.934 1.00 13.21 C ATOM 86 CE3 TRP A 5 1.956 -2.462 -7.652 1.00 25.01 C ATOM 87 CZ2 TRP A 5 -0.833 -2.828 -7.927 1.00 43.01 C ATOM 88 CZ3 TRP A 5 1.085 -1.389 -7.646 1.00 24.33 C ATOM 89 CH2 TRP A 5 -0.297 -1.577 -7.782 1.00 25.42 C ATOM 0 H TRP A 5 2.766 -6.300 -5.523 1.00 72.44 H new ATOM 0 HA TRP A 5 3.372 -7.517 -8.076 1.00 23.04 H new ATOM 0 HB2 TRP A 5 3.951 -4.716 -7.040 1.00 14.22 H new ATOM 0 HB3 TRP A 5 3.948 -5.230 -8.715 1.00 14.22 H new ATOM 0 HD1 TRP A 5 1.086 -7.007 -8.083 1.00 35.34 H new ATOM 0 HE1 TRP A 5 -1.128 -5.672 -8.174 1.00 72.55 H new ATOM 0 HE3 TRP A 5 3.019 -2.307 -7.545 1.00 25.01 H new ATOM 0 HZ2 TRP A 5 -1.898 -2.971 -8.032 1.00 43.01 H new ATOM 0 HZ3 TRP A 5 1.476 -0.388 -7.535 1.00 24.33 H new ATOM 0 HH2 TRP A 5 -0.952 -0.718 -7.772 1.00 25.42 H new ATOM 100 N LEU A 6 5.825 -6.347 -6.177 1.00 55.35 N ATOM 101 CA LEU A 6 7.252 -6.472 -5.904 1.00 40.30 C ATOM 102 C LEU A 6 7.582 -7.855 -5.351 1.00 54.42 C ATOM 103 O LEU A 6 8.700 -8.344 -5.503 1.00 24.10 O ATOM 104 CB LEU A 6 7.698 -5.395 -4.914 1.00 11.53 C ATOM 105 CG LEU A 6 6.859 -5.263 -3.642 1.00 55.34 C ATOM 106 CD1 LEU A 6 7.669 -5.672 -2.423 1.00 3.14 C ATOM 107 CD2 LEU A 6 6.343 -3.839 -3.489 1.00 75.42 C ATOM 0 H LEU A 6 5.340 -5.672 -5.585 1.00 55.35 H new ATOM 0 HA LEU A 6 7.789 -6.339 -6.843 1.00 40.30 H new ATOM 0 HB2 LEU A 6 8.729 -5.600 -4.626 1.00 11.53 H new ATOM 0 HB3 LEU A 6 7.696 -4.434 -5.428 1.00 11.53 H new ATOM 0 HG LEU A 6 6.002 -5.932 -3.724 1.00 55.34 H new ATOM 0 HD11 LEU A 6 7.055 -5.571 -1.528 1.00 3.14 H new ATOM 0 HD12 LEU A 6 7.988 -6.709 -2.529 1.00 3.14 H new ATOM 0 HD13 LEU A 6 8.545 -5.030 -2.336 1.00 3.14 H new ATOM 0 HD21 LEU A 6 5.748 -3.763 -2.579 1.00 75.42 H new ATOM 0 HD22 LEU A 6 7.186 -3.151 -3.430 1.00 75.42 H new ATOM 0 HD23 LEU A 6 5.725 -3.582 -4.349 1.00 75.42 H new ATOM 119 N ALA A 7 6.599 -8.480 -4.711 1.00 52.04 N ATOM 120 CA ALA A 7 6.783 -9.808 -4.140 1.00 20.20 C ATOM 121 C ALA A 7 7.008 -10.849 -5.231 1.00 71.04 C ATOM 122 O ALA A 7 7.686 -11.853 -5.014 1.00 33.40 O ATOM 123 CB ALA A 7 5.582 -10.187 -3.286 1.00 53.34 C ATOM 0 H ALA A 7 5.667 -8.088 -4.575 1.00 52.04 H new ATOM 0 HA ALA A 7 7.671 -9.784 -3.508 1.00 20.20 H new ATOM 0 HB1 ALA A 7 5.733 -11.181 -2.866 1.00 53.34 H new ATOM 0 HB2 ALA A 7 5.468 -9.465 -2.477 1.00 53.34 H new ATOM 0 HB3 ALA A 7 4.683 -10.186 -3.902 1.00 53.34 H new ATOM 129 N TRP A 8 6.435 -10.603 -6.404 1.00 1.21 N ATOM 130 CA TRP A 8 6.573 -11.520 -7.529 1.00 70.24 C ATOM 131 C TRP A 8 7.792 -11.166 -8.374 1.00 72.12 C ATOM 132 O TRP A 8 8.383 -12.030 -9.021 1.00 62.53 O ATOM 133 CB TRP A 8 5.312 -11.492 -8.394 1.00 52.25 C ATOM 134 CG TRP A 8 4.199 -12.336 -7.851 1.00 24.34 C ATOM 135 CD1 TRP A 8 3.755 -12.374 -6.560 1.00 23.53 C ATOM 136 CD2 TRP A 8 3.392 -13.265 -8.582 1.00 62.24 C ATOM 137 NE1 TRP A 8 2.721 -13.271 -6.445 1.00 34.31 N ATOM 138 CE2 TRP A 8 2.478 -13.830 -7.672 1.00 21.33 C ATOM 139 CE3 TRP A 8 3.351 -13.673 -9.918 1.00 61.03 C ATOM 140 CZ2 TRP A 8 1.537 -14.781 -8.056 1.00 33.41 C ATOM 141 CZ3 TRP A 8 2.416 -14.617 -10.298 1.00 24.30 C ATOM 142 CH2 TRP A 8 1.519 -15.162 -9.370 1.00 60.41 C ATOM 0 H TRP A 8 5.871 -9.776 -6.600 1.00 1.21 H new ATOM 0 HA TRP A 8 6.710 -12.525 -7.131 1.00 70.24 H new ATOM 0 HB2 TRP A 8 4.966 -10.462 -8.486 1.00 52.25 H new ATOM 0 HB3 TRP A 8 5.561 -11.835 -9.398 1.00 52.25 H new ATOM 0 HD1 TRP A 8 4.158 -11.785 -5.749 1.00 23.53 H new ATOM 0 HE1 TRP A 8 2.216 -13.486 -5.585 1.00 34.31 H new ATOM 0 HE3 TRP A 8 4.038 -13.258 -10.641 1.00 61.03 H new ATOM 0 HZ2 TRP A 8 0.845 -15.203 -7.342 1.00 33.41 H new ATOM 0 HZ3 TRP A 8 2.376 -14.940 -11.328 1.00 24.30 H new ATOM 0 HH2 TRP A 8 0.799 -15.897 -9.698 1.00 60.41 H new ATOM 153 N VAL A 9 8.163 -9.890 -8.364 1.00 3.22 N ATOM 154 CA VAL A 9 9.313 -9.422 -9.128 1.00 63.14 C ATOM 155 C VAL A 9 10.618 -9.723 -8.399 1.00 14.25 C ATOM 156 O VAL A 9 11.666 -9.886 -9.022 1.00 64.42 O ATOM 157 CB VAL A 9 9.228 -7.909 -9.401 1.00 53.45 C ATOM 158 CG1 VAL A 9 10.446 -7.437 -10.180 1.00 42.31 C ATOM 159 CG2 VAL A 9 7.945 -7.574 -10.148 1.00 62.11 C ATOM 0 H VAL A 9 7.684 -9.162 -7.835 1.00 3.22 H new ATOM 0 HA VAL A 9 9.299 -9.957 -10.078 1.00 63.14 H new ATOM 0 HB VAL A 9 9.213 -7.386 -8.445 1.00 53.45 H new ATOM 0 HG11 VAL A 9 10.368 -6.365 -10.363 1.00 42.31 H new ATOM 0 HG12 VAL A 9 11.348 -7.642 -9.604 1.00 42.31 H new ATOM 0 HG13 VAL A 9 10.496 -7.965 -11.132 1.00 42.31 H new ATOM 0 HG21 VAL A 9 7.901 -6.501 -10.333 1.00 62.11 H new ATOM 0 HG22 VAL A 9 7.928 -8.107 -11.099 1.00 62.11 H new ATOM 0 HG23 VAL A 9 7.086 -7.874 -9.548 1.00 62.11 H new ATOM 169 N ASP A 10 10.545 -9.795 -7.074 1.00 52.41 N ATOM 170 CA ASP A 10 11.720 -10.077 -6.258 1.00 32.40 C ATOM 171 C ASP A 10 12.400 -11.365 -6.713 1.00 30.04 C ATOM 172 O ASP A 10 13.563 -11.372 -7.117 1.00 32.42 O ATOM 173 CB ASP A 10 11.329 -10.186 -4.783 1.00 52.33 C ATOM 174 CG ASP A 10 11.896 -9.054 -3.949 1.00 53.55 C ATOM 175 OD1 ASP A 10 11.296 -7.958 -3.951 1.00 32.54 O ATOM 176 OD2 ASP A 10 12.940 -9.262 -3.296 1.00 72.24 O ATOM 0 H ASP A 10 9.685 -9.662 -6.543 1.00 52.41 H new ATOM 0 HA ASP A 10 12.423 -9.253 -6.379 1.00 32.40 H new ATOM 0 HB2 ASP A 10 10.242 -10.188 -4.697 1.00 52.33 H new ATOM 0 HB3 ASP A 10 11.682 -11.138 -4.386 1.00 52.33 H new ATOM 181 N PRO A 11 11.660 -12.482 -6.645 1.00 13.54 N ATOM 182 CA PRO A 11 12.171 -13.796 -7.044 1.00 41.14 C ATOM 183 C PRO A 11 12.374 -13.905 -8.552 1.00 0.12 C ATOM 184 O PRO A 11 13.135 -14.748 -9.026 1.00 1.23 O ATOM 185 CB PRO A 11 11.075 -14.759 -6.581 1.00 51.24 C ATOM 186 CG PRO A 11 9.834 -13.935 -6.555 1.00 32.24 C ATOM 187 CD PRO A 11 10.266 -12.547 -6.173 1.00 4.33 C ATOM 0 HA PRO A 11 13.149 -14.002 -6.610 1.00 41.14 H new ATOM 0 HB2 PRO A 11 10.976 -15.603 -7.263 1.00 51.24 H new ATOM 0 HB3 PRO A 11 11.299 -15.169 -5.596 1.00 51.24 H new ATOM 0 HG2 PRO A 11 9.344 -13.937 -7.529 1.00 32.24 H new ATOM 0 HG3 PRO A 11 9.117 -14.332 -5.836 1.00 32.24 H new ATOM 0 HD2 PRO A 11 9.645 -11.788 -6.648 1.00 4.33 H new ATOM 0 HD3 PRO A 11 10.198 -12.387 -5.097 1.00 4.33 H new ATOM 195 N ALA A 12 11.689 -13.047 -9.300 1.00 54.21 N ATOM 196 CA ALA A 12 11.796 -13.046 -10.754 1.00 10.53 C ATOM 197 C ALA A 12 13.134 -12.469 -11.205 1.00 14.21 C ATOM 198 O ALA A 12 13.843 -13.076 -12.007 1.00 43.34 O ATOM 199 CB ALA A 12 10.646 -12.260 -11.367 1.00 45.22 C ATOM 0 H ALA A 12 11.054 -12.343 -8.923 1.00 54.21 H new ATOM 0 HA ALA A 12 11.740 -14.078 -11.099 1.00 10.53 H new ATOM 0 HB1 ALA A 12 10.738 -12.267 -12.453 1.00 45.22 H new ATOM 0 HB2 ALA A 12 9.699 -12.717 -11.080 1.00 45.22 H new ATOM 0 HB3 ALA A 12 10.676 -11.231 -11.007 1.00 45.22 H new ATOM 205 N TYR A 13 13.471 -11.294 -10.685 1.00 25.10 N ATOM 206 CA TYR A 13 14.723 -10.634 -11.037 1.00 50.00 C ATOM 207 C TYR A 13 15.921 -11.493 -10.645 1.00 22.11 C ATOM 208 O TYR A 13 16.821 -11.727 -11.451 1.00 52.11 O ATOM 209 CB TYR A 13 14.814 -9.269 -10.353 1.00 21.14 C ATOM 210 CG TYR A 13 15.693 -8.281 -11.086 1.00 23.51 C ATOM 211 CD1 TYR A 13 15.202 -7.545 -12.156 1.00 52.24 C ATOM 212 CD2 TYR A 13 17.016 -8.084 -10.707 1.00 73.44 C ATOM 213 CE1 TYR A 13 16.002 -6.642 -12.830 1.00 31.14 C ATOM 214 CE2 TYR A 13 17.823 -7.183 -11.374 1.00 13.31 C ATOM 215 CZ TYR A 13 17.311 -6.464 -12.435 1.00 24.45 C ATOM 216 OH TYR A 13 18.111 -5.565 -13.102 1.00 22.03 O ATOM 0 H TYR A 13 12.895 -10.779 -10.019 1.00 25.10 H new ATOM 0 HA TYR A 13 14.739 -10.493 -12.118 1.00 50.00 H new ATOM 0 HB2 TYR A 13 13.812 -8.851 -10.260 1.00 21.14 H new ATOM 0 HB3 TYR A 13 15.198 -9.404 -9.342 1.00 21.14 H new ATOM 0 HD1 TYR A 13 14.177 -7.681 -12.467 1.00 52.24 H new ATOM 0 HD2 TYR A 13 17.420 -8.645 -9.877 1.00 73.44 H new ATOM 0 HE1 TYR A 13 15.604 -6.079 -13.661 1.00 31.14 H new ATOM 0 HE2 TYR A 13 18.849 -7.042 -11.067 1.00 13.31 H new ATOM 0 HH TYR A 13 19.004 -5.559 -12.698 1.00 22.03 H new ATOM 226 N GLU A 14 15.924 -11.961 -9.400 1.00 51.44 N ATOM 227 CA GLU A 14 17.011 -12.794 -8.901 1.00 2.15 C ATOM 228 C GLU A 14 17.164 -14.054 -9.747 1.00 64.13 C ATOM 229 O GLU A 14 18.258 -14.608 -9.864 1.00 34.34 O ATOM 230 CB GLU A 14 16.761 -13.175 -7.440 1.00 2.01 C ATOM 231 CG GLU A 14 15.680 -14.227 -7.262 1.00 33.31 C ATOM 232 CD GLU A 14 15.470 -14.608 -5.809 1.00 75.02 C ATOM 233 OE1 GLU A 14 15.523 -13.708 -4.946 1.00 3.14 O ATOM 234 OE2 GLU A 14 15.251 -15.807 -5.537 1.00 31.14 O ATOM 0 H GLU A 14 15.186 -11.777 -8.720 1.00 51.44 H new ATOM 0 HA GLU A 14 17.935 -12.219 -8.967 1.00 2.15 H new ATOM 0 HB2 GLU A 14 17.690 -13.544 -7.005 1.00 2.01 H new ATOM 0 HB3 GLU A 14 16.481 -12.281 -6.883 1.00 2.01 H new ATOM 0 HG2 GLU A 14 14.743 -13.853 -7.675 1.00 33.31 H new ATOM 0 HG3 GLU A 14 15.947 -15.117 -7.832 1.00 33.31 H new ATOM 241 N PHE A 15 16.061 -14.502 -10.337 1.00 15.44 N ATOM 242 CA PHE A 15 16.071 -15.697 -11.172 1.00 34.14 C ATOM 243 C PHE A 15 16.847 -15.452 -12.462 1.00 73.44 C ATOM 244 O PHE A 15 17.597 -16.315 -12.921 1.00 12.42 O ATOM 245 CB PHE A 15 14.639 -16.129 -11.498 1.00 25.23 C ATOM 246 CG PHE A 15 14.247 -17.432 -10.862 1.00 11.05 C ATOM 247 CD1 PHE A 15 14.466 -17.653 -9.511 1.00 51.43 C ATOM 248 CD2 PHE A 15 13.659 -18.436 -11.614 1.00 24.30 C ATOM 249 CE1 PHE A 15 14.106 -18.850 -8.923 1.00 35.14 C ATOM 250 CE2 PHE A 15 13.297 -19.636 -11.031 1.00 14.42 C ATOM 251 CZ PHE A 15 13.521 -19.843 -9.684 1.00 20.32 C ATOM 0 H PHE A 15 15.148 -14.055 -10.252 1.00 15.44 H new ATOM 0 HA PHE A 15 16.566 -16.494 -10.617 1.00 34.14 H new ATOM 0 HB2 PHE A 15 13.950 -15.351 -11.169 1.00 25.23 H new ATOM 0 HB3 PHE A 15 14.531 -16.214 -12.579 1.00 25.23 H new ATOM 0 HD1 PHE A 15 14.923 -16.880 -8.911 1.00 51.43 H new ATOM 0 HD2 PHE A 15 13.481 -18.279 -12.668 1.00 24.30 H new ATOM 0 HE1 PHE A 15 14.282 -19.009 -7.869 1.00 35.14 H new ATOM 0 HE2 PHE A 15 12.839 -20.411 -11.628 1.00 14.42 H new ATOM 0 HZ PHE A 15 13.239 -20.780 -9.227 1.00 20.32 H new ATOM 261 N ILE A 16 16.660 -14.272 -13.043 1.00 71.01 N ATOM 262 CA ILE A 16 17.342 -13.913 -14.280 1.00 62.42 C ATOM 263 C ILE A 16 18.856 -13.985 -14.113 1.00 43.45 C ATOM 264 O ILE A 16 19.590 -14.191 -15.081 1.00 12.14 O ATOM 265 CB ILE A 16 16.954 -12.498 -14.747 1.00 45.10 C ATOM 266 CG1 ILE A 16 15.441 -12.402 -14.953 1.00 44.15 C ATOM 267 CG2 ILE A 16 17.693 -12.142 -16.029 1.00 0.04 C ATOM 268 CD1 ILE A 16 14.919 -13.326 -16.031 1.00 32.11 C ATOM 0 H ILE A 16 16.042 -13.548 -12.677 1.00 71.01 H new ATOM 0 HA ILE A 16 17.027 -14.634 -15.035 1.00 62.42 H new ATOM 0 HB ILE A 16 17.242 -11.785 -13.975 1.00 45.10 H new ATOM 0 HG12 ILE A 16 14.939 -12.633 -14.013 1.00 44.15 H new ATOM 0 HG13 ILE A 16 15.182 -11.375 -15.209 1.00 44.15 H new ATOM 0 HG21 ILE A 16 17.408 -11.139 -16.347 1.00 0.04 H new ATOM 0 HG22 ILE A 16 18.768 -12.175 -15.850 1.00 0.04 H new ATOM 0 HG23 ILE A 16 17.433 -12.857 -16.809 1.00 0.04 H new ATOM 0 HD11 ILE A 16 13.840 -13.205 -16.123 1.00 32.11 H new ATOM 0 HD12 ILE A 16 15.394 -13.081 -16.981 1.00 32.11 H new ATOM 0 HD13 ILE A 16 15.147 -14.359 -15.767 1.00 32.11 H new ATOM 280 N LYS A 17 19.319 -13.814 -12.880 1.00 33.34 N ATOM 281 CA LYS A 17 20.746 -13.862 -12.583 1.00 74.13 C ATOM 282 C LYS A 17 21.315 -15.247 -12.873 1.00 64.00 C ATOM 283 O LYS A 17 22.472 -15.383 -13.268 1.00 45.41 O ATOM 284 CB LYS A 17 20.996 -13.492 -11.120 1.00 2.23 C ATOM 285 CG LYS A 17 20.589 -12.070 -10.774 1.00 35.24 C ATOM 286 CD LYS A 17 21.526 -11.053 -11.402 1.00 11.41 C ATOM 287 CE LYS A 17 21.115 -9.629 -11.057 1.00 61.24 C ATOM 288 NZ LYS A 17 22.154 -8.640 -11.457 1.00 1.02 N ATOM 0 H LYS A 17 18.726 -13.641 -12.069 1.00 33.34 H new ATOM 0 HA LYS A 17 21.250 -13.140 -13.225 1.00 74.13 H new ATOM 0 HB2 LYS A 17 20.448 -14.184 -10.480 1.00 2.23 H new ATOM 0 HB3 LYS A 17 22.055 -13.622 -10.897 1.00 2.23 H new ATOM 0 HG2 LYS A 17 19.571 -11.888 -11.118 1.00 35.24 H new ATOM 0 HG3 LYS A 17 20.587 -11.944 -9.691 1.00 35.24 H new ATOM 0 HD2 LYS A 17 22.544 -11.233 -11.057 1.00 11.41 H new ATOM 0 HD3 LYS A 17 21.530 -11.180 -12.485 1.00 11.41 H new ATOM 0 HE2 LYS A 17 20.176 -9.391 -11.556 1.00 61.24 H new ATOM 0 HE3 LYS A 17 20.934 -9.553 -9.985 1.00 61.24 H new ATOM 0 HZ1 LYS A 17 21.837 -7.682 -11.205 1.00 1.02 H new ATOM 0 HZ2 LYS A 17 23.044 -8.851 -10.962 1.00 1.02 H new ATOM 0 HZ3 LYS A 17 22.308 -8.695 -12.484 1.00 1.02 H new ATOM 302 N GLY A 18 20.494 -16.274 -12.675 1.00 13.50 N ATOM 303 CA GLY A 18 20.934 -17.634 -12.921 1.00 72.34 C ATOM 304 C GLY A 18 20.432 -18.175 -14.245 1.00 71.24 C ATOM 305 O GLY A 18 21.038 -19.076 -14.826 1.00 52.12 O ATOM 0 H GLY A 18 19.532 -16.188 -12.348 1.00 13.50 H new ATOM 0 HA2 GLY A 18 22.023 -17.668 -12.908 1.00 72.34 H new ATOM 0 HA3 GLY A 18 20.585 -18.277 -12.113 1.00 72.34 H new ATOM 309 N PHE A 19 19.320 -17.626 -14.724 1.00 23.21 N ATOM 310 CA PHE A 19 18.735 -18.061 -15.987 1.00 21.12 C ATOM 311 C PHE A 19 19.721 -17.874 -17.136 1.00 64.31 C ATOM 312 O PHE A 19 19.660 -18.580 -18.142 1.00 2.10 O ATOM 313 CB PHE A 19 17.449 -17.283 -16.272 1.00 51.01 C ATOM 314 CG PHE A 19 16.327 -18.144 -16.777 1.00 72.22 C ATOM 315 CD1 PHE A 19 15.448 -18.749 -15.893 1.00 13.50 C ATOM 316 CD2 PHE A 19 16.151 -18.349 -18.136 1.00 72.11 C ATOM 317 CE1 PHE A 19 14.415 -19.542 -16.355 1.00 71.12 C ATOM 318 CE2 PHE A 19 15.119 -19.141 -18.604 1.00 64.43 C ATOM 319 CZ PHE A 19 14.250 -19.738 -17.713 1.00 12.25 C ATOM 0 H PHE A 19 18.806 -16.879 -14.256 1.00 23.21 H new ATOM 0 HA PHE A 19 18.499 -19.122 -15.903 1.00 21.12 H new ATOM 0 HB2 PHE A 19 17.128 -16.780 -15.360 1.00 51.01 H new ATOM 0 HB3 PHE A 19 17.659 -16.506 -17.007 1.00 51.01 H new ATOM 0 HD1 PHE A 19 15.572 -18.599 -14.831 1.00 13.50 H new ATOM 0 HD2 PHE A 19 16.828 -17.885 -18.838 1.00 72.11 H new ATOM 0 HE1 PHE A 19 13.737 -20.008 -15.655 1.00 71.12 H new ATOM 0 HE2 PHE A 19 14.993 -19.292 -19.666 1.00 64.43 H new ATOM 0 HZ PHE A 19 13.443 -20.357 -18.076 1.00 12.25 H new