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 3.895 0.195 -4.196 1.00 54.44 N ATOM 24 CA LYS A 2 3.745 -1.123 -4.800 1.00 31.53 C ATOM 25 C LYS A 2 4.913 -2.030 -4.423 1.00 53.33 C ATOM 26 O LYS A 2 4.726 -3.214 -4.143 1.00 42.15 O ATOM 27 CB LYS A 2 3.649 -1.003 -6.322 1.00 44.33 C ATOM 28 CG LYS A 2 2.317 -0.458 -6.807 1.00 32.31 C ATOM 29 CD LYS A 2 1.173 -1.399 -6.466 1.00 62.03 C ATOM 30 CE LYS A 2 0.161 -1.479 -7.599 1.00 63.21 C ATOM 31 NZ LYS A 2 0.116 -2.838 -8.207 1.00 50.22 N ATOM 0 HA LYS A 2 2.825 -1.567 -4.419 1.00 31.53 H new ATOM 0 HB2 LYS A 2 4.449 -0.354 -6.678 1.00 44.33 H new ATOM 0 HB3 LYS A 2 3.814 -1.985 -6.766 1.00 44.33 H new ATOM 0 HG2 LYS A 2 2.135 0.517 -6.354 1.00 32.31 H new ATOM 0 HG3 LYS A 2 2.356 -0.306 -7.886 1.00 32.31 H new ATOM 0 HD2 LYS A 2 1.568 -2.394 -6.259 1.00 62.03 H new ATOM 0 HD3 LYS A 2 0.677 -1.057 -5.557 1.00 62.03 H new ATOM 0 HE2 LYS A 2 -0.828 -1.217 -7.222 1.00 63.21 H new ATOM 0 HE3 LYS A 2 0.415 -0.746 -8.365 1.00 63.21 H new ATOM 0 HZ1 LYS A 2 -0.585 -2.852 -8.975 1.00 50.22 H new ATOM 0 HZ2 LYS A 2 1.053 -3.078 -8.589 1.00 50.22 H new ATOM 0 HZ3 LYS A 2 -0.151 -3.534 -7.482 1.00 50.22 H new ATOM 45 N TRP A 3 6.115 -1.466 -4.417 1.00 51.53 N ATOM 46 CA TRP A 3 7.313 -2.223 -4.073 1.00 72.34 C ATOM 47 C TRP A 3 7.486 -3.420 -5.003 1.00 14.43 C ATOM 48 O TRP A 3 7.677 -4.547 -4.549 1.00 61.23 O ATOM 49 CB TRP A 3 7.242 -2.696 -2.621 1.00 24.35 C ATOM 50 CG TRP A 3 7.591 -1.627 -1.630 1.00 43.11 C ATOM 51 CD1 TRP A 3 8.554 -0.667 -1.765 1.00 34.30 C ATOM 52 CD2 TRP A 3 6.982 -1.410 -0.353 1.00 20.13 C ATOM 53 NE1 TRP A 3 8.579 0.133 -0.648 1.00 63.03 N ATOM 54 CE2 TRP A 3 7.624 -0.301 0.232 1.00 23.34 C ATOM 55 CE3 TRP A 3 5.955 -2.043 0.353 1.00 62.22 C ATOM 56 CZ2 TRP A 3 7.273 0.184 1.489 1.00 53.51 C ATOM 57 CZ3 TRP A 3 5.608 -1.560 1.600 1.00 53.01 C ATOM 58 CH2 TRP A 3 6.264 -0.455 2.157 1.00 1.44 C ATOM 0 H TRP A 3 6.286 -0.487 -4.646 1.00 51.53 H new ATOM 0 HA TRP A 3 8.175 -1.566 -4.192 1.00 72.34 H new ATOM 0 HB2 TRP A 3 6.235 -3.059 -2.414 1.00 24.35 H new ATOM 0 HB3 TRP A 3 7.919 -3.540 -2.488 1.00 24.35 H new ATOM 0 HD1 TRP A 3 9.200 -0.554 -2.623 1.00 34.30 H new ATOM 0 HE1 TRP A 3 9.207 0.922 -0.499 1.00 63.03 H new ATOM 0 HE3 TRP A 3 5.442 -2.895 -0.069 1.00 62.22 H new ATOM 0 HZ2 TRP A 3 7.779 1.034 1.922 1.00 53.51 H new ATOM 0 HZ3 TRP A 3 4.817 -2.043 2.155 1.00 53.01 H new ATOM 0 HH2 TRP A 3 5.968 -0.100 3.133 1.00 1.44 H new ATOM 69 N GLY A 4 7.417 -3.166 -6.306 1.00 70.22 N ATOM 70 CA GLY A 4 7.568 -4.233 -7.278 1.00 61.03 C ATOM 71 C GLY A 4 9.003 -4.399 -7.739 1.00 53.41 C ATOM 72 O GLY A 4 9.262 -5.012 -8.774 1.00 60.32 O ATOM 0 H GLY A 4 7.259 -2.241 -6.706 1.00 70.22 H new ATOM 0 HA2 GLY A 4 7.219 -5.169 -6.842 1.00 61.03 H new ATOM 0 HA3 GLY A 4 6.934 -4.027 -8.140 1.00 61.03 H new ATOM 76 N TRP A 5 9.936 -3.849 -6.971 1.00 20.14 N ATOM 77 CA TRP A 5 11.352 -3.938 -7.307 1.00 45.43 C ATOM 78 C TRP A 5 11.922 -5.296 -6.912 1.00 1.51 C ATOM 79 O TRP A 5 12.429 -6.037 -7.755 1.00 52.32 O ATOM 80 CB TRP A 5 12.134 -2.821 -6.612 1.00 74.24 C ATOM 81 CG TRP A 5 11.573 -1.455 -6.869 1.00 71.23 C ATOM 82 CD1 TRP A 5 10.779 -1.078 -7.915 1.00 22.41 C ATOM 83 CD2 TRP A 5 11.765 -0.285 -6.067 1.00 63.11 C ATOM 84 NE1 TRP A 5 10.467 0.256 -7.811 1.00 34.41 N ATOM 85 CE2 TRP A 5 11.059 0.765 -6.686 1.00 34.15 C ATOM 86 CE3 TRP A 5 12.464 -0.022 -4.886 1.00 32.44 C ATOM 87 CZ2 TRP A 5 11.033 2.055 -6.162 1.00 20.44 C ATOM 88 CZ3 TRP A 5 12.438 1.258 -4.367 1.00 53.20 C ATOM 89 CH2 TRP A 5 11.726 2.283 -5.004 1.00 12.41 C ATOM 0 H TRP A 5 9.738 -3.337 -6.112 1.00 20.14 H new ATOM 0 HA TRP A 5 11.451 -3.824 -8.387 1.00 45.43 H new ATOM 0 HB2 TRP A 5 12.142 -3.007 -5.538 1.00 74.24 H new ATOM 0 HB3 TRP A 5 13.171 -2.849 -6.948 1.00 74.24 H new ATOM 0 HD1 TRP A 5 10.446 -1.732 -8.707 1.00 22.41 H new ATOM 0 HE1 TRP A 5 9.888 0.782 -8.466 1.00 34.41 H new ATOM 0 HE3 TRP A 5 13.015 -0.806 -4.388 1.00 32.44 H new ATOM 0 HZ2 TRP A 5 10.486 2.847 -6.652 1.00 20.44 H new ATOM 0 HZ3 TRP A 5 12.975 1.472 -3.455 1.00 53.20 H new ATOM 0 HH2 TRP A 5 11.724 3.273 -4.572 1.00 12.41 H new ATOM 100 N LEU A 6 11.836 -5.617 -5.626 1.00 10.42 N ATOM 101 CA LEU A 6 12.343 -6.887 -5.119 1.00 20.03 C ATOM 102 C LEU A 6 11.551 -8.057 -5.693 1.00 20.54 C ATOM 103 O LEU A 6 12.064 -9.170 -5.808 1.00 3.03 O ATOM 104 CB LEU A 6 12.277 -6.912 -3.591 1.00 14.23 C ATOM 105 CG LEU A 6 10.903 -6.644 -2.974 1.00 43.21 C ATOM 106 CD1 LEU A 6 10.184 -7.952 -2.684 1.00 52.14 C ATOM 107 CD2 LEU A 6 11.041 -5.816 -1.705 1.00 30.24 C ATOM 0 H LEU A 6 11.420 -5.015 -4.915 1.00 10.42 H new ATOM 0 HA LEU A 6 13.382 -6.987 -5.433 1.00 20.03 H new ATOM 0 HB2 LEU A 6 12.623 -7.887 -3.248 1.00 14.23 H new ATOM 0 HB3 LEU A 6 12.977 -6.171 -3.205 1.00 14.23 H new ATOM 0 HG LEU A 6 10.308 -6.078 -3.691 1.00 43.21 H new ATOM 0 HD11 LEU A 6 9.209 -7.742 -2.245 1.00 52.14 H new ATOM 0 HD12 LEU A 6 10.052 -8.508 -3.612 1.00 52.14 H new ATOM 0 HD13 LEU A 6 10.775 -8.545 -1.986 1.00 52.14 H new ATOM 0 HD21 LEU A 6 10.054 -5.635 -1.280 1.00 30.24 H new ATOM 0 HD22 LEU A 6 11.654 -6.356 -0.983 1.00 30.24 H new ATOM 0 HD23 LEU A 6 11.514 -4.863 -1.942 1.00 30.24 H new ATOM 119 N ALA A 7 10.298 -7.798 -6.053 1.00 5.31 N ATOM 120 CA ALA A 7 9.437 -8.828 -6.619 1.00 20.30 C ATOM 121 C ALA A 7 9.924 -9.253 -8.000 1.00 53.24 C ATOM 122 O ALA A 7 9.700 -10.386 -8.426 1.00 51.24 O ATOM 123 CB ALA A 7 8.000 -8.333 -6.693 1.00 22.35 C ATOM 0 H ALA A 7 9.857 -6.883 -5.962 1.00 5.31 H new ATOM 0 HA ALA A 7 9.476 -9.699 -5.965 1.00 20.30 H new ATOM 0 HB1 ALA A 7 7.368 -9.113 -7.118 1.00 22.35 H new ATOM 0 HB2 ALA A 7 7.648 -8.086 -5.691 1.00 22.35 H new ATOM 0 HB3 ALA A 7 7.953 -7.445 -7.323 1.00 22.35 H new ATOM 129 N TRP A 8 10.589 -8.337 -8.695 1.00 52.01 N ATOM 130 CA TRP A 8 11.106 -8.617 -10.030 1.00 24.24 C ATOM 131 C TRP A 8 12.525 -9.171 -9.958 1.00 70.31 C ATOM 132 O TRP A 8 12.961 -9.905 -10.845 1.00 51.14 O ATOM 133 CB TRP A 8 11.083 -7.349 -10.885 1.00 24.14 C ATOM 134 CG TRP A 8 9.716 -6.995 -11.385 1.00 13.31 C ATOM 135 CD1 TRP A 8 8.523 -7.296 -10.792 1.00 53.22 C ATOM 136 CD2 TRP A 8 9.401 -6.274 -12.581 1.00 60.24 C ATOM 137 NE1 TRP A 8 7.485 -6.806 -11.548 1.00 43.13 N ATOM 138 CE2 TRP A 8 7.998 -6.174 -12.651 1.00 34.35 C ATOM 139 CE3 TRP A 8 10.168 -5.702 -13.600 1.00 12.02 C ATOM 140 CZ2 TRP A 8 7.349 -5.527 -13.698 1.00 55.24 C ATOM 141 CZ3 TRP A 8 9.522 -5.060 -14.639 1.00 41.02 C ATOM 142 CH2 TRP A 8 8.124 -4.976 -14.682 1.00 1.20 C ATOM 0 H TRP A 8 10.783 -7.395 -8.357 1.00 52.01 H new ATOM 0 HA TRP A 8 10.465 -9.368 -10.491 1.00 24.24 H new ATOM 0 HB2 TRP A 8 11.474 -6.517 -10.299 1.00 24.14 H new ATOM 0 HB3 TRP A 8 11.751 -7.481 -11.736 1.00 24.14 H new ATOM 0 HD1 TRP A 8 8.412 -7.839 -9.865 1.00 53.22 H new ATOM 0 HE1 TRP A 8 6.494 -6.898 -11.325 1.00 43.13 H new ATOM 0 HE3 TRP A 8 11.246 -5.761 -13.576 1.00 12.02 H new ATOM 0 HZ2 TRP A 8 6.272 -5.462 -13.733 1.00 55.24 H new ATOM 0 HZ3 TRP A 8 10.105 -4.615 -15.432 1.00 41.02 H new ATOM 0 HH2 TRP A 8 7.649 -4.467 -15.507 1.00 1.20 H new ATOM 153 N VAL A 9 13.242 -8.816 -8.896 1.00 73.14 N ATOM 154 CA VAL A 9 14.611 -9.279 -8.709 1.00 24.42 C ATOM 155 C VAL A 9 14.642 -10.738 -8.267 1.00 64.24 C ATOM 156 O VAL A 9 15.608 -11.456 -8.528 1.00 61.03 O ATOM 157 CB VAL A 9 15.356 -8.423 -7.667 1.00 72.20 C ATOM 158 CG1 VAL A 9 16.772 -8.939 -7.465 1.00 63.52 C ATOM 159 CG2 VAL A 9 15.367 -6.962 -8.089 1.00 42.21 C ATOM 0 H VAL A 9 12.897 -8.209 -8.152 1.00 73.14 H new ATOM 0 HA VAL A 9 15.112 -9.183 -9.672 1.00 24.42 H new ATOM 0 HB VAL A 9 14.829 -8.499 -6.716 1.00 72.20 H new ATOM 0 HG11 VAL A 9 17.282 -8.322 -6.726 1.00 63.52 H new ATOM 0 HG12 VAL A 9 16.737 -9.970 -7.114 1.00 63.52 H new ATOM 0 HG13 VAL A 9 17.313 -8.895 -8.410 1.00 63.52 H new ATOM 0 HG21 VAL A 9 15.897 -6.371 -7.342 1.00 42.21 H new ATOM 0 HG22 VAL A 9 15.869 -6.865 -9.051 1.00 42.21 H new ATOM 0 HG23 VAL A 9 14.342 -6.601 -8.177 1.00 42.21 H new ATOM 169 N ASP A 10 13.580 -11.171 -7.598 1.00 13.41 N ATOM 170 CA ASP A 10 13.484 -12.545 -7.121 1.00 33.41 C ATOM 171 C ASP A 10 13.623 -13.532 -8.276 1.00 35.21 C ATOM 172 O ASP A 10 14.531 -14.363 -8.309 1.00 52.33 O ATOM 173 CB ASP A 10 12.152 -12.767 -6.402 1.00 10.50 C ATOM 174 CG ASP A 10 12.326 -12.961 -4.908 1.00 54.25 C ATOM 175 OD1 ASP A 10 13.132 -12.223 -4.305 1.00 22.55 O ATOM 176 OD2 ASP A 10 11.655 -13.851 -4.344 1.00 4.33 O ATOM 0 H ASP A 10 12.773 -10.590 -7.373 1.00 13.41 H new ATOM 0 HA ASP A 10 14.300 -12.717 -6.419 1.00 33.41 H new ATOM 0 HB2 ASP A 10 11.499 -11.913 -6.581 1.00 10.50 H new ATOM 0 HB3 ASP A 10 11.656 -13.641 -6.824 1.00 10.50 H new ATOM 181 N PRO A 11 12.701 -13.442 -9.246 1.00 14.21 N ATOM 182 CA PRO A 11 12.698 -14.319 -10.420 1.00 64.32 C ATOM 183 C PRO A 11 13.861 -14.029 -11.363 1.00 40.41 C ATOM 184 O PRO A 11 14.244 -14.875 -12.170 1.00 43.22 O ATOM 185 CB PRO A 11 11.365 -13.998 -11.100 1.00 62.33 C ATOM 186 CG PRO A 11 11.042 -12.611 -10.665 1.00 44.54 C ATOM 187 CD PRO A 11 11.590 -12.476 -9.271 1.00 54.32 C ATOM 0 HA PRO A 11 12.810 -15.368 -10.145 1.00 64.32 H new ATOM 0 HB2 PRO A 11 11.448 -14.063 -12.185 1.00 62.33 H new ATOM 0 HB3 PRO A 11 10.587 -14.699 -10.797 1.00 62.33 H new ATOM 0 HG2 PRO A 11 11.492 -11.877 -11.334 1.00 44.54 H new ATOM 0 HG3 PRO A 11 9.966 -12.438 -10.680 1.00 44.54 H new ATOM 0 HD2 PRO A 11 11.935 -11.462 -9.071 1.00 54.32 H new ATOM 0 HD3 PRO A 11 10.837 -12.710 -8.519 1.00 54.32 H new ATOM 195 N ALA A 12 14.418 -12.827 -11.255 1.00 43.01 N ATOM 196 CA ALA A 12 15.539 -12.426 -12.097 1.00 30.24 C ATOM 197 C ALA A 12 16.824 -13.127 -11.670 1.00 22.31 C ATOM 198 O ALA A 12 17.390 -13.920 -12.423 1.00 40.23 O ATOM 199 CB ALA A 12 15.719 -10.916 -12.051 1.00 63.15 C ATOM 0 H ALA A 12 14.111 -12.114 -10.593 1.00 43.01 H new ATOM 0 HA ALA A 12 15.317 -12.724 -13.122 1.00 30.24 H new ATOM 0 HB1 ALA A 12 16.559 -10.630 -12.684 1.00 63.15 H new ATOM 0 HB2 ALA A 12 14.812 -10.430 -12.411 1.00 63.15 H new ATOM 0 HB3 ALA A 12 15.915 -10.604 -11.025 1.00 63.15 H new ATOM 205 N TYR A 13 17.280 -12.830 -10.458 1.00 63.13 N ATOM 206 CA TYR A 13 18.501 -13.430 -9.933 1.00 10.22 C ATOM 207 C TYR A 13 18.435 -14.952 -10.006 1.00 63.30 C ATOM 208 O TYR A 13 19.430 -15.613 -10.302 1.00 71.25 O ATOM 209 CB TYR A 13 18.730 -12.987 -8.487 1.00 21.13 C ATOM 210 CG TYR A 13 20.186 -12.763 -8.145 1.00 70.24 C ATOM 211 CD1 TYR A 13 21.109 -13.798 -8.236 1.00 55.04 C ATOM 212 CD2 TYR A 13 20.639 -11.516 -7.733 1.00 21.13 C ATOM 213 CE1 TYR A 13 22.439 -13.598 -7.925 1.00 3.12 C ATOM 214 CE2 TYR A 13 21.968 -11.306 -7.420 1.00 64.55 C ATOM 215 CZ TYR A 13 22.864 -12.351 -7.518 1.00 5.44 C ATOM 216 OH TYR A 13 24.190 -12.147 -7.208 1.00 14.14 O ATOM 0 H TYR A 13 16.823 -12.178 -9.821 1.00 63.13 H new ATOM 0 HA TYR A 13 19.336 -13.091 -10.547 1.00 10.22 H new ATOM 0 HB2 TYR A 13 18.177 -12.065 -8.307 1.00 21.13 H new ATOM 0 HB3 TYR A 13 18.320 -13.741 -7.816 1.00 21.13 H new ATOM 0 HD1 TYR A 13 20.780 -14.776 -8.556 1.00 55.04 H new ATOM 0 HD2 TYR A 13 19.940 -10.696 -7.656 1.00 21.13 H new ATOM 0 HE1 TYR A 13 23.143 -14.414 -8.000 1.00 3.12 H new ATOM 0 HE2 TYR A 13 22.304 -10.330 -7.101 1.00 64.55 H new ATOM 0 HH TYR A 13 24.324 -11.214 -6.940 1.00 14.14 H new ATOM 226 N GLU A 14 17.255 -15.501 -9.734 1.00 4.10 N ATOM 227 CA GLU A 14 17.059 -16.945 -9.769 1.00 22.43 C ATOM 228 C GLU A 14 17.262 -17.488 -11.180 1.00 63.34 C ATOM 229 O GLU A 14 17.614 -18.654 -11.365 1.00 13.22 O ATOM 230 CB GLU A 14 15.658 -17.304 -9.269 1.00 61.32 C ATOM 231 CG GLU A 14 15.510 -17.220 -7.759 1.00 62.23 C ATOM 232 CD GLU A 14 15.845 -18.527 -7.067 1.00 2.14 C ATOM 233 OE1 GLU A 14 16.638 -19.310 -7.630 1.00 45.11 O ATOM 234 OE2 GLU A 14 15.315 -18.767 -5.962 1.00 55.41 O ATOM 0 H GLU A 14 16.421 -14.968 -9.487 1.00 4.10 H new ATOM 0 HA GLU A 14 17.800 -17.402 -9.113 1.00 22.43 H new ATOM 0 HB2 GLU A 14 14.933 -16.636 -9.734 1.00 61.32 H new ATOM 0 HB3 GLU A 14 15.414 -18.315 -9.594 1.00 61.32 H new ATOM 0 HG2 GLU A 14 16.161 -16.434 -7.377 1.00 62.23 H new ATOM 0 HG3 GLU A 14 14.487 -16.935 -7.513 1.00 62.23 H new ATOM 241 N PHE A 15 17.038 -16.635 -12.174 1.00 50.10 N ATOM 242 CA PHE A 15 17.194 -17.028 -13.570 1.00 25.15 C ATOM 243 C PHE A 15 18.669 -17.198 -13.925 1.00 13.23 C ATOM 244 O PHE A 15 19.061 -18.196 -14.530 1.00 3.22 O ATOM 245 CB PHE A 15 16.553 -15.987 -14.490 1.00 30.53 C ATOM 246 CG PHE A 15 15.643 -16.583 -15.526 1.00 22.12 C ATOM 247 CD1 PHE A 15 16.164 -17.185 -16.660 1.00 73.11 C ATOM 248 CD2 PHE A 15 14.268 -16.542 -15.365 1.00 54.43 C ATOM 249 CE1 PHE A 15 15.329 -17.733 -17.615 1.00 74.13 C ATOM 250 CE2 PHE A 15 13.428 -17.088 -16.317 1.00 35.40 C ATOM 251 CZ PHE A 15 13.959 -17.686 -17.443 1.00 11.10 C ATOM 0 H PHE A 15 16.748 -15.667 -12.039 1.00 50.10 H new ATOM 0 HA PHE A 15 16.691 -17.985 -13.711 1.00 25.15 H new ATOM 0 HB2 PHE A 15 15.987 -15.278 -13.885 1.00 30.53 H new ATOM 0 HB3 PHE A 15 17.340 -15.422 -14.990 1.00 30.53 H new ATOM 0 HD1 PHE A 15 17.234 -17.226 -16.799 1.00 73.11 H new ATOM 0 HD2 PHE A 15 13.847 -16.078 -14.485 1.00 54.43 H new ATOM 0 HE1 PHE A 15 15.747 -18.198 -18.496 1.00 74.13 H new ATOM 0 HE2 PHE A 15 12.357 -17.047 -16.181 1.00 35.40 H new ATOM 0 HZ PHE A 15 13.305 -18.116 -18.187 1.00 11.10 H new ATOM 261 N ILE A 16 19.479 -16.216 -13.545 1.00 3.12 N ATOM 262 CA ILE A 16 20.910 -16.256 -13.822 1.00 73.34 C ATOM 263 C ILE A 16 21.582 -17.403 -13.076 1.00 24.22 C ATOM 264 O ILE A 16 22.622 -17.909 -13.499 1.00 21.23 O ATOM 265 CB ILE A 16 21.596 -14.933 -13.434 1.00 61.43 C ATOM 266 CG1 ILE A 16 20.967 -13.765 -14.195 1.00 51.34 C ATOM 267 CG2 ILE A 16 23.090 -15.010 -13.712 1.00 31.41 C ATOM 268 CD1 ILE A 16 19.962 -12.983 -13.379 1.00 11.22 C ATOM 0 H ILE A 16 19.169 -15.383 -13.045 1.00 3.12 H new ATOM 0 HA ILE A 16 21.020 -16.411 -14.895 1.00 73.34 H new ATOM 0 HB ILE A 16 21.453 -14.766 -12.366 1.00 61.43 H new ATOM 0 HG12 ILE A 16 21.757 -13.091 -14.527 1.00 51.34 H new ATOM 0 HG13 ILE A 16 20.477 -14.147 -15.091 1.00 51.34 H new ATOM 0 HG21 ILE A 16 23.561 -14.068 -13.433 1.00 31.41 H new ATOM 0 HG22 ILE A 16 23.527 -15.821 -13.129 1.00 31.41 H new ATOM 0 HG23 ILE A 16 23.253 -15.197 -14.773 1.00 31.41 H new ATOM 0 HD11 ILE A 16 19.557 -12.170 -13.982 1.00 11.22 H new ATOM 0 HD12 ILE A 16 19.152 -13.643 -13.069 1.00 11.22 H new ATOM 0 HD13 ILE A 16 20.452 -12.571 -12.497 1.00 11.22 H new ATOM 280 N LYS A 17 20.981 -17.811 -11.963 1.00 43.31 N ATOM 281 CA LYS A 17 21.519 -18.900 -11.157 1.00 61.54 C ATOM 282 C LYS A 17 21.646 -20.176 -11.983 1.00 60.55 C ATOM 283 O LYS A 17 22.427 -21.067 -11.651 1.00 74.43 O ATOM 284 CB LYS A 17 20.624 -19.154 -9.942 1.00 51.23 C ATOM 285 CG LYS A 17 20.709 -18.065 -8.887 1.00 21.24 C ATOM 286 CD LYS A 17 21.536 -18.510 -7.692 1.00 33.41 C ATOM 287 CE LYS A 17 22.121 -17.322 -6.945 1.00 44.22 C ATOM 288 NZ LYS A 17 23.271 -17.718 -6.086 1.00 20.42 N ATOM 0 H LYS A 17 20.120 -17.403 -11.599 1.00 43.31 H new ATOM 0 HA LYS A 17 22.512 -18.609 -10.814 1.00 61.54 H new ATOM 0 HB2 LYS A 17 19.590 -19.246 -10.275 1.00 51.23 H new ATOM 0 HB3 LYS A 17 20.899 -20.107 -9.491 1.00 51.23 H new ATOM 0 HG2 LYS A 17 21.150 -17.169 -9.323 1.00 21.24 H new ATOM 0 HG3 LYS A 17 19.705 -17.798 -8.557 1.00 21.24 H new ATOM 0 HD2 LYS A 17 20.914 -19.096 -7.015 1.00 33.41 H new ATOM 0 HD3 LYS A 17 22.342 -19.162 -8.029 1.00 33.41 H new ATOM 0 HE2 LYS A 17 22.446 -16.567 -7.661 1.00 44.22 H new ATOM 0 HE3 LYS A 17 21.348 -16.864 -6.328 1.00 44.22 H new ATOM 0 HZ1 LYS A 17 23.641 -16.880 -5.594 1.00 20.42 H new ATOM 0 HZ2 LYS A 17 22.956 -18.420 -5.386 1.00 20.42 H new ATOM 0 HZ3 LYS A 17 24.020 -18.131 -6.677 1.00 20.42 H new ATOM 302 N GLY A 18 20.874 -20.257 -13.063 1.00 13.21 N ATOM 303 CA GLY A 18 20.916 -21.427 -13.920 1.00 64.11 C ATOM 304 C GLY A 18 21.231 -21.079 -15.361 1.00 44.13 C ATOM 305 O GLY A 18 21.835 -21.874 -16.082 1.00 5.31 O ATOM 0 H GLY A 18 20.220 -19.532 -13.359 1.00 13.21 H new ATOM 0 HA2 GLY A 18 21.667 -22.122 -13.545 1.00 64.11 H new ATOM 0 HA3 GLY A 18 19.956 -21.941 -13.875 1.00 64.11 H new ATOM 309 N PHE A 19 20.820 -19.888 -15.784 1.00 60.12 N ATOM 310 CA PHE A 19 21.060 -19.437 -17.150 1.00 75.32 C ATOM 311 C PHE A 19 22.473 -18.882 -17.300 1.00 11.13 C ATOM 312 O PHE A 19 23.081 -18.980 -18.365 1.00 31.34 O ATOM 313 CB PHE A 19 20.036 -18.371 -17.545 1.00 11.43 C ATOM 314 CG PHE A 19 20.374 -17.659 -18.823 1.00 42.04 C ATOM 315 CD1 PHE A 19 21.158 -16.517 -18.809 1.00 43.43 C ATOM 316 CD2 PHE A 19 19.909 -18.132 -20.039 1.00 73.54 C ATOM 317 CE1 PHE A 19 21.470 -15.859 -19.984 1.00 63.54 C ATOM 318 CE2 PHE A 19 20.218 -17.480 -21.218 1.00 12.21 C ATOM 319 CZ PHE A 19 21.001 -16.342 -21.190 1.00 74.33 C ATOM 0 H PHE A 19 20.319 -19.218 -15.201 1.00 60.12 H new ATOM 0 HA PHE A 19 20.954 -20.296 -17.813 1.00 75.32 H new ATOM 0 HB2 PHE A 19 19.057 -18.839 -17.647 1.00 11.43 H new ATOM 0 HB3 PHE A 19 19.957 -17.639 -16.741 1.00 11.43 H new ATOM 0 HD1 PHE A 19 21.530 -16.136 -17.869 1.00 43.43 H new ATOM 0 HD2 PHE A 19 19.297 -19.022 -20.066 1.00 73.54 H new ATOM 0 HE1 PHE A 19 22.080 -14.968 -19.959 1.00 63.54 H new ATOM 0 HE2 PHE A 19 19.848 -17.859 -22.159 1.00 12.21 H new ATOM 0 HZ PHE A 19 21.246 -15.831 -22.109 1.00 74.33 H new