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 -0.402 -2.667 -3.416 1.00 1.44 N ATOM 24 CA LYS A 2 0.361 -3.720 -2.756 1.00 75.34 C ATOM 25 C LYS A 2 1.830 -3.662 -3.160 1.00 63.32 C ATOM 26 O LYS A 2 2.707 -4.094 -2.411 1.00 74.13 O ATOM 27 CB LYS A 2 -0.221 -5.093 -3.104 1.00 11.54 C ATOM 28 CG LYS A 2 -0.053 -5.472 -4.565 1.00 30.44 C ATOM 29 CD LYS A 2 -1.245 -6.264 -5.076 1.00 12.22 C ATOM 30 CE LYS A 2 -1.082 -7.752 -4.809 1.00 20.24 C ATOM 31 NZ LYS A 2 -1.517 -8.575 -5.971 1.00 30.31 N ATOM 0 HA LYS A 2 0.292 -3.564 -1.679 1.00 75.34 H new ATOM 0 HB2 LYS A 2 0.259 -5.850 -2.483 1.00 11.54 H new ATOM 0 HB3 LYS A 2 -1.282 -5.102 -2.855 1.00 11.54 H new ATOM 0 HG2 LYS A 2 0.069 -4.570 -5.164 1.00 30.44 H new ATOM 0 HG3 LYS A 2 0.856 -6.061 -4.687 1.00 30.44 H new ATOM 0 HD2 LYS A 2 -2.155 -5.905 -4.595 1.00 12.22 H new ATOM 0 HD3 LYS A 2 -1.363 -6.096 -6.147 1.00 12.22 H new ATOM 0 HE2 LYS A 2 -0.038 -7.968 -4.582 1.00 20.24 H new ATOM 0 HE3 LYS A 2 -1.664 -8.029 -3.930 1.00 20.24 H new ATOM 0 HZ1 LYS A 2 -1.390 -9.583 -5.749 1.00 30.31 H new ATOM 0 HZ2 LYS A 2 -2.520 -8.388 -6.173 1.00 30.31 H new ATOM 0 HZ3 LYS A 2 -0.945 -8.329 -6.804 1.00 30.31 H new ATOM 45 N TRP A 3 2.092 -3.126 -4.346 1.00 42.53 N ATOM 46 CA TRP A 3 3.457 -3.010 -4.848 1.00 72.12 C ATOM 47 C TRP A 3 4.124 -4.379 -4.931 1.00 51.41 C ATOM 48 O TRP A 3 5.230 -4.572 -4.429 1.00 43.41 O ATOM 49 CB TRP A 3 4.276 -2.083 -3.949 1.00 22.12 C ATOM 50 CG TRP A 3 3.712 -0.698 -3.853 1.00 1.15 C ATOM 51 CD1 TRP A 3 3.042 -0.016 -4.828 1.00 31.22 C ATOM 52 CD2 TRP A 3 3.771 0.175 -2.719 1.00 23.52 C ATOM 53 NE1 TRP A 3 2.681 1.228 -4.369 1.00 32.53 N ATOM 54 CE2 TRP A 3 3.116 1.369 -3.078 1.00 32.35 C ATOM 55 CE3 TRP A 3 4.312 0.063 -1.435 1.00 61.42 C ATOM 56 CZ2 TRP A 3 2.989 2.441 -2.198 1.00 43.05 C ATOM 57 CZ3 TRP A 3 4.186 1.128 -0.564 1.00 61.11 C ATOM 58 CH2 TRP A 3 3.528 2.304 -0.948 1.00 44.12 C ATOM 0 H TRP A 3 1.378 -2.765 -4.978 1.00 42.53 H new ATOM 0 HA TRP A 3 3.414 -2.586 -5.851 1.00 72.12 H new ATOM 0 HB2 TRP A 3 4.333 -2.515 -2.950 1.00 22.12 H new ATOM 0 HB3 TRP A 3 5.296 -2.027 -4.330 1.00 22.12 H new ATOM 0 HD1 TRP A 3 2.827 -0.398 -5.815 1.00 31.22 H new ATOM 0 HE1 TRP A 3 2.172 1.932 -4.903 1.00 32.53 H new ATOM 0 HE3 TRP A 3 4.819 -0.840 -1.129 1.00 61.42 H new ATOM 0 HZ2 TRP A 3 2.483 3.349 -2.492 1.00 43.05 H new ATOM 0 HZ3 TRP A 3 4.602 1.053 0.430 1.00 61.11 H new ATOM 0 HH2 TRP A 3 3.445 3.118 -0.243 1.00 44.12 H new ATOM 69 N GLY A 4 3.443 -5.327 -5.569 1.00 5.44 N ATOM 70 CA GLY A 4 3.987 -6.665 -5.705 1.00 70.22 C ATOM 71 C GLY A 4 4.765 -6.847 -6.994 1.00 13.44 C ATOM 72 O GLY A 4 5.001 -7.973 -7.430 1.00 41.01 O ATOM 0 H GLY A 4 2.525 -5.192 -5.993 1.00 5.44 H new ATOM 0 HA2 GLY A 4 4.639 -6.876 -4.858 1.00 70.22 H new ATOM 0 HA3 GLY A 4 3.174 -7.390 -5.670 1.00 70.22 H new ATOM 76 N TRP A 5 5.162 -5.736 -7.604 1.00 74.01 N ATOM 77 CA TRP A 5 5.916 -5.778 -8.852 1.00 12.22 C ATOM 78 C TRP A 5 7.391 -6.060 -8.587 1.00 74.02 C ATOM 79 O TRP A 5 7.942 -7.046 -9.079 1.00 3.42 O ATOM 80 CB TRP A 5 5.764 -4.457 -9.608 1.00 3.22 C ATOM 81 CG TRP A 5 4.336 -4.053 -9.818 1.00 62.33 C ATOM 82 CD1 TRP A 5 3.243 -4.872 -9.807 1.00 1.13 C ATOM 83 CD2 TRP A 5 3.848 -2.732 -10.074 1.00 12.14 C ATOM 84 NE1 TRP A 5 2.104 -4.139 -10.040 1.00 4.24 N ATOM 85 CE2 TRP A 5 2.448 -2.823 -10.206 1.00 23.44 C ATOM 86 CE3 TRP A 5 4.456 -1.480 -10.201 1.00 71.34 C ATOM 87 CZ2 TRP A 5 1.651 -1.711 -10.460 1.00 53.12 C ATOM 88 CZ3 TRP A 5 3.663 -0.377 -10.454 1.00 71.24 C ATOM 89 CH2 TRP A 5 2.273 -0.498 -10.581 1.00 14.02 C ATOM 0 H TRP A 5 4.975 -4.796 -7.255 1.00 74.01 H new ATOM 0 HA TRP A 5 5.515 -6.586 -9.463 1.00 12.22 H new ATOM 0 HB2 TRP A 5 6.279 -3.670 -9.057 1.00 3.22 H new ATOM 0 HB3 TRP A 5 6.256 -4.543 -10.577 1.00 3.22 H new ATOM 0 HD1 TRP A 5 3.270 -5.939 -9.640 1.00 1.13 H new ATOM 0 HE1 TRP A 5 1.156 -4.514 -10.082 1.00 4.24 H new ATOM 0 HE3 TRP A 5 5.527 -1.376 -10.103 1.00 71.34 H new ATOM 0 HZ2 TRP A 5 0.579 -1.802 -10.558 1.00 53.12 H new ATOM 0 HZ3 TRP A 5 4.123 0.595 -10.556 1.00 71.24 H new ATOM 0 HH2 TRP A 5 1.681 0.383 -10.778 1.00 14.02 H new ATOM 100 N LEU A 6 8.024 -5.190 -7.808 1.00 64.52 N ATOM 101 CA LEU A 6 9.437 -5.347 -7.478 1.00 13.11 C ATOM 102 C LEU A 6 9.665 -6.603 -6.642 1.00 53.45 C ATOM 103 O LEU A 6 10.743 -7.194 -6.674 1.00 45.24 O ATOM 104 CB LEU A 6 9.943 -4.118 -6.721 1.00 12.13 C ATOM 105 CG LEU A 6 9.534 -2.761 -7.295 1.00 5.33 C ATOM 106 CD1 LEU A 6 8.542 -2.068 -6.373 1.00 64.13 C ATOM 107 CD2 LEU A 6 10.759 -1.885 -7.517 1.00 63.52 C ATOM 0 H LEU A 6 7.582 -4.369 -7.393 1.00 64.52 H new ATOM 0 HA LEU A 6 9.994 -5.447 -8.410 1.00 13.11 H new ATOM 0 HB2 LEU A 6 9.587 -4.177 -5.693 1.00 12.13 H new ATOM 0 HB3 LEU A 6 11.032 -4.161 -6.684 1.00 12.13 H new ATOM 0 HG LEU A 6 9.050 -2.926 -8.258 1.00 5.33 H new ATOM 0 HD11 LEU A 6 8.263 -1.104 -6.798 1.00 64.13 H new ATOM 0 HD12 LEU A 6 7.652 -2.688 -6.264 1.00 64.13 H new ATOM 0 HD13 LEU A 6 9.000 -1.915 -5.396 1.00 64.13 H new ATOM 0 HD21 LEU A 6 10.449 -0.923 -7.926 1.00 63.52 H new ATOM 0 HD22 LEU A 6 11.271 -1.728 -6.568 1.00 63.52 H new ATOM 0 HD23 LEU A 6 11.435 -2.376 -8.217 1.00 63.52 H new ATOM 119 N ALA A 7 8.641 -7.005 -5.897 1.00 74.22 N ATOM 120 CA ALA A 7 8.728 -8.193 -5.057 1.00 11.02 C ATOM 121 C ALA A 7 8.910 -9.450 -5.900 1.00 63.14 C ATOM 122 O ALA A 7 9.514 -10.426 -5.455 1.00 4.45 O ATOM 123 CB ALA A 7 7.487 -8.315 -4.185 1.00 74.24 C ATOM 0 H ALA A 7 7.742 -6.526 -5.858 1.00 74.22 H new ATOM 0 HA ALA A 7 9.602 -8.089 -4.414 1.00 11.02 H new ATOM 0 HB1 ALA A 7 7.566 -9.207 -3.563 1.00 74.24 H new ATOM 0 HB2 ALA A 7 7.402 -7.435 -3.548 1.00 74.24 H new ATOM 0 HB3 ALA A 7 6.603 -8.391 -4.818 1.00 74.24 H new ATOM 129 N TRP A 8 8.384 -9.420 -7.119 1.00 62.13 N ATOM 130 CA TRP A 8 8.489 -10.559 -8.025 1.00 12.40 C ATOM 131 C TRP A 8 9.749 -10.462 -8.878 1.00 12.30 C ATOM 132 O TRP A 8 10.289 -11.475 -9.322 1.00 5.14 O ATOM 133 CB TRP A 8 7.254 -10.636 -8.924 1.00 70.42 C ATOM 134 CG TRP A 8 6.078 -11.291 -8.264 1.00 4.33 C ATOM 135 CD1 TRP A 8 5.628 -11.075 -6.993 1.00 32.14 C ATOM 136 CD2 TRP A 8 5.206 -12.268 -8.841 1.00 33.14 C ATOM 137 NE1 TRP A 8 4.527 -11.860 -6.745 1.00 4.14 N ATOM 138 CE2 TRP A 8 4.248 -12.600 -7.863 1.00 32.24 C ATOM 139 CE3 TRP A 8 5.139 -12.894 -10.088 1.00 51.44 C ATOM 140 CZ2 TRP A 8 3.238 -13.530 -8.096 1.00 22.24 C ATOM 141 CZ3 TRP A 8 4.136 -13.817 -10.318 1.00 5.40 C ATOM 142 CH2 TRP A 8 3.197 -14.127 -9.326 1.00 74.42 C ATOM 0 H TRP A 8 7.881 -8.620 -7.503 1.00 62.13 H new ATOM 0 HA TRP A 8 8.550 -11.466 -7.424 1.00 12.40 H new ATOM 0 HB2 TRP A 8 6.974 -9.628 -9.232 1.00 70.42 H new ATOM 0 HB3 TRP A 8 7.507 -11.187 -9.830 1.00 70.42 H new ATOM 0 HD1 TRP A 8 6.072 -10.389 -6.287 1.00 32.14 H new ATOM 0 HE1 TRP A 8 4.003 -11.887 -5.870 1.00 4.14 H new ATOM 0 HE3 TRP A 8 5.858 -12.661 -10.859 1.00 51.44 H new ATOM 0 HZ2 TRP A 8 2.513 -13.771 -7.333 1.00 22.24 H new ATOM 0 HZ3 TRP A 8 4.075 -14.307 -11.278 1.00 5.40 H new ATOM 0 HH2 TRP A 8 2.425 -14.852 -9.537 1.00 74.42 H new ATOM 153 N VAL A 9 10.213 -9.237 -9.104 1.00 55.42 N ATOM 154 CA VAL A 9 11.410 -9.008 -9.903 1.00 44.03 C ATOM 155 C VAL A 9 12.673 -9.252 -9.084 1.00 34.21 C ATOM 156 O VAL A 9 13.712 -9.632 -9.624 1.00 11.50 O ATOM 157 CB VAL A 9 11.445 -7.574 -10.465 1.00 24.14 C ATOM 158 CG1 VAL A 9 12.716 -7.346 -11.269 1.00 71.44 C ATOM 159 CG2 VAL A 9 10.212 -7.304 -11.313 1.00 33.04 C ATOM 0 H VAL A 9 9.777 -8.388 -8.744 1.00 55.42 H new ATOM 0 HA VAL A 9 11.376 -9.714 -10.732 1.00 44.03 H new ATOM 0 HB VAL A 9 11.443 -6.875 -9.629 1.00 24.14 H new ATOM 0 HG11 VAL A 9 12.723 -6.328 -11.658 1.00 71.44 H new ATOM 0 HG12 VAL A 9 13.584 -7.495 -10.627 1.00 71.44 H new ATOM 0 HG13 VAL A 9 12.753 -8.052 -12.099 1.00 71.44 H new ATOM 0 HG21 VAL A 9 10.253 -6.287 -11.702 1.00 33.04 H new ATOM 0 HG22 VAL A 9 10.180 -8.009 -12.144 1.00 33.04 H new ATOM 0 HG23 VAL A 9 9.317 -7.423 -10.702 1.00 33.04 H new ATOM 169 N ASP A 10 12.575 -9.033 -7.777 1.00 54.25 N ATOM 170 CA ASP A 10 13.708 -9.231 -6.882 1.00 4.32 C ATOM 171 C ASP A 10 14.296 -10.628 -7.050 1.00 31.45 C ATOM 172 O ASP A 10 15.462 -10.800 -7.404 1.00 44.33 O ATOM 173 CB ASP A 10 13.282 -9.014 -5.429 1.00 71.11 C ATOM 174 CG ASP A 10 13.730 -7.671 -4.888 1.00 43.31 C ATOM 175 OD1 ASP A 10 14.953 -7.476 -4.721 1.00 53.01 O ATOM 176 OD2 ASP A 10 12.859 -6.814 -4.633 1.00 11.33 O ATOM 0 H ASP A 10 11.722 -8.718 -7.314 1.00 54.25 H new ATOM 0 HA ASP A 10 14.475 -8.501 -7.140 1.00 4.32 H new ATOM 0 HB2 ASP A 10 12.197 -9.088 -5.357 1.00 71.11 H new ATOM 0 HB3 ASP A 10 13.697 -9.809 -4.809 1.00 71.11 H new ATOM 181 N PRO A 11 13.471 -11.653 -6.788 1.00 13.13 N ATOM 182 CA PRO A 11 13.887 -13.054 -6.902 1.00 52.23 C ATOM 183 C PRO A 11 14.110 -13.476 -8.351 1.00 12.25 C ATOM 184 O PRO A 11 14.802 -14.457 -8.622 1.00 15.24 O ATOM 185 CB PRO A 11 12.711 -13.824 -6.296 1.00 0.10 C ATOM 186 CG PRO A 11 11.537 -12.925 -6.475 1.00 12.31 C ATOM 187 CD PRO A 11 12.068 -11.523 -6.360 1.00 54.53 C ATOM 0 HA PRO A 11 14.838 -13.239 -6.402 1.00 52.23 H new ATOM 0 HB2 PRO A 11 12.560 -14.778 -6.801 1.00 0.10 H new ATOM 0 HB3 PRO A 11 12.883 -14.045 -5.243 1.00 0.10 H new ATOM 0 HG2 PRO A 11 11.067 -13.086 -7.445 1.00 12.31 H new ATOM 0 HG3 PRO A 11 10.778 -13.118 -5.717 1.00 12.31 H new ATOM 0 HD2 PRO A 11 11.516 -10.831 -6.996 1.00 54.53 H new ATOM 0 HD3 PRO A 11 11.992 -11.147 -5.340 1.00 54.53 H new ATOM 195 N ALA A 12 13.520 -12.728 -9.277 1.00 72.14 N ATOM 196 CA ALA A 12 13.656 -13.024 -10.698 1.00 45.42 C ATOM 197 C ALA A 12 15.090 -12.805 -11.169 1.00 3.50 C ATOM 198 O ALA A 12 15.709 -13.701 -11.743 1.00 3.11 O ATOM 199 CB ALA A 12 12.696 -12.168 -11.510 1.00 53.31 C ATOM 0 H ALA A 12 12.943 -11.913 -9.069 1.00 72.14 H new ATOM 0 HA ALA A 12 13.407 -14.074 -10.851 1.00 45.42 H new ATOM 0 HB1 ALA A 12 12.809 -12.400 -12.569 1.00 53.31 H new ATOM 0 HB2 ALA A 12 11.672 -12.376 -11.200 1.00 53.31 H new ATOM 0 HB3 ALA A 12 12.919 -11.114 -11.344 1.00 53.31 H new ATOM 205 N TYR A 13 15.612 -11.608 -10.924 1.00 1.15 N ATOM 206 CA TYR A 13 16.972 -11.270 -11.325 1.00 64.35 C ATOM 207 C TYR A 13 17.971 -12.280 -10.769 1.00 64.31 C ATOM 208 O TYR A 13 18.817 -12.798 -11.497 1.00 44.24 O ATOM 209 CB TYR A 13 17.333 -9.863 -10.848 1.00 4.24 C ATOM 210 CG TYR A 13 18.153 -9.076 -11.845 1.00 71.14 C ATOM 211 CD1 TYR A 13 19.443 -9.470 -12.178 1.00 61.35 C ATOM 212 CD2 TYR A 13 17.638 -7.939 -12.454 1.00 52.52 C ATOM 213 CE1 TYR A 13 20.196 -8.754 -13.089 1.00 60.30 C ATOM 214 CE2 TYR A 13 18.383 -7.217 -13.367 1.00 31.31 C ATOM 215 CZ TYR A 13 19.661 -7.629 -13.681 1.00 24.01 C ATOM 216 OH TYR A 13 20.407 -6.913 -14.589 1.00 3.55 O ATOM 0 H TYR A 13 15.113 -10.855 -10.449 1.00 1.15 H new ATOM 0 HA TYR A 13 17.020 -11.300 -12.414 1.00 64.35 H new ATOM 0 HB2 TYR A 13 16.416 -9.315 -10.632 1.00 4.24 H new ATOM 0 HB3 TYR A 13 17.887 -9.937 -9.912 1.00 4.24 H new ATOM 0 HD1 TYR A 13 19.865 -10.351 -11.717 1.00 61.35 H new ATOM 0 HD2 TYR A 13 16.638 -7.613 -12.210 1.00 52.52 H new ATOM 0 HE1 TYR A 13 21.198 -9.073 -13.336 1.00 60.30 H new ATOM 0 HE2 TYR A 13 17.967 -6.335 -13.832 1.00 31.31 H new ATOM 0 HH TYR A 13 19.884 -6.150 -14.913 1.00 3.55 H new ATOM 226 N GLU A 14 17.865 -12.555 -9.473 1.00 22.42 N ATOM 227 CA GLU A 14 18.759 -13.503 -8.818 1.00 22.20 C ATOM 228 C GLU A 14 18.691 -14.870 -9.492 1.00 60.43 C ATOM 229 O GLU A 14 19.674 -15.611 -9.520 1.00 61.01 O ATOM 230 CB GLU A 14 18.402 -13.635 -7.336 1.00 50.10 C ATOM 231 CG GLU A 14 18.582 -12.347 -6.550 1.00 23.33 C ATOM 232 CD GLU A 14 19.033 -12.593 -5.123 1.00 23.30 C ATOM 233 OE1 GLU A 14 20.258 -12.651 -4.889 1.00 65.21 O ATOM 234 OE2 GLU A 14 18.160 -12.728 -4.240 1.00 40.42 O ATOM 0 H GLU A 14 17.170 -12.135 -8.856 1.00 22.42 H new ATOM 0 HA GLU A 14 19.777 -13.123 -8.907 1.00 22.20 H new ATOM 0 HB2 GLU A 14 17.366 -13.963 -7.248 1.00 50.10 H new ATOM 0 HB3 GLU A 14 19.021 -14.413 -6.890 1.00 50.10 H new ATOM 0 HG2 GLU A 14 19.314 -11.717 -7.055 1.00 23.33 H new ATOM 0 HG3 GLU A 14 17.641 -11.797 -6.540 1.00 23.33 H new ATOM 241 N PHE A 15 17.523 -15.198 -10.035 1.00 30.54 N ATOM 242 CA PHE A 15 17.325 -16.477 -10.708 1.00 12.14 C ATOM 243 C PHE A 15 18.092 -16.522 -12.026 1.00 21.22 C ATOM 244 O PHE A 15 18.748 -17.516 -12.340 1.00 52.15 O ATOM 245 CB PHE A 15 15.835 -16.717 -10.963 1.00 24.40 C ATOM 246 CG PHE A 15 15.400 -18.128 -10.685 1.00 13.41 C ATOM 247 CD1 PHE A 15 15.462 -19.094 -11.676 1.00 15.00 C ATOM 248 CD2 PHE A 15 14.929 -18.487 -9.432 1.00 72.14 C ATOM 249 CE1 PHE A 15 15.060 -20.392 -11.423 1.00 24.12 C ATOM 250 CE2 PHE A 15 14.527 -19.784 -9.173 1.00 54.13 C ATOM 251 CZ PHE A 15 14.594 -20.738 -10.170 1.00 15.23 C ATOM 0 H PHE A 15 16.700 -14.596 -10.022 1.00 30.54 H new ATOM 0 HA PHE A 15 17.707 -17.265 -10.059 1.00 12.14 H new ATOM 0 HB2 PHE A 15 15.254 -16.037 -10.341 1.00 24.40 H new ATOM 0 HB3 PHE A 15 15.608 -16.473 -12.001 1.00 24.40 H new ATOM 0 HD1 PHE A 15 15.828 -18.830 -12.657 1.00 15.00 H new ATOM 0 HD2 PHE A 15 14.875 -17.745 -8.649 1.00 72.14 H new ATOM 0 HE1 PHE A 15 15.110 -21.135 -12.205 1.00 24.12 H new ATOM 0 HE2 PHE A 15 14.161 -20.051 -8.193 1.00 54.13 H new ATOM 0 HZ PHE A 15 14.282 -21.753 -9.970 1.00 15.23 H new ATOM 261 N ILE A 16 18.004 -15.440 -12.792 1.00 25.21 N ATOM 262 CA ILE A 16 18.690 -15.356 -14.075 1.00 44.13 C ATOM 263 C ILE A 16 20.199 -15.499 -13.903 1.00 33.50 C ATOM 264 O ILE A 16 20.902 -15.925 -14.820 1.00 0.14 O ATOM 265 CB ILE A 16 18.391 -14.023 -14.787 1.00 71.53 C ATOM 266 CG1 ILE A 16 16.882 -13.841 -14.961 1.00 13.35 C ATOM 267 CG2 ILE A 16 19.094 -13.974 -16.135 1.00 42.54 C ATOM 268 CD1 ILE A 16 16.223 -14.960 -15.736 1.00 15.21 C ATOM 0 H ILE A 16 17.465 -14.610 -12.546 1.00 25.21 H new ATOM 0 HA ILE A 16 18.317 -16.178 -14.686 1.00 44.13 H new ATOM 0 HB ILE A 16 18.769 -13.206 -14.172 1.00 71.53 H new ATOM 0 HG12 ILE A 16 16.417 -13.769 -13.978 1.00 13.35 H new ATOM 0 HG13 ILE A 16 16.695 -12.897 -15.472 1.00 13.35 H new ATOM 0 HG21 ILE A 16 18.873 -13.026 -16.626 1.00 42.54 H new ATOM 0 HG22 ILE A 16 20.170 -14.064 -15.988 1.00 42.54 H new ATOM 0 HG23 ILE A 16 18.743 -14.796 -16.759 1.00 42.54 H new ATOM 0 HD11 ILE A 16 15.154 -14.764 -15.820 1.00 15.21 H new ATOM 0 HD12 ILE A 16 16.661 -15.019 -16.733 1.00 15.21 H new ATOM 0 HD13 ILE A 16 16.379 -15.904 -15.215 1.00 15.21 H new ATOM 280 N LYS A 17 20.690 -15.143 -12.721 1.00 21.30 N ATOM 281 CA LYS A 17 22.115 -15.235 -12.425 1.00 51.22 C ATOM 282 C LYS A 17 22.578 -16.688 -12.425 1.00 23.04 C ATOM 283 O LYS A 17 23.710 -16.989 -12.803 1.00 34.12 O ATOM 284 CB LYS A 17 22.418 -14.591 -11.070 1.00 72.31 C ATOM 285 CG LYS A 17 22.182 -13.091 -11.043 1.00 21.11 C ATOM 286 CD LYS A 17 23.416 -12.341 -10.571 1.00 65.11 C ATOM 287 CE LYS A 17 23.585 -12.438 -9.062 1.00 52.05 C ATOM 288 NZ LYS A 17 23.359 -11.127 -8.394 1.00 10.32 N ATOM 0 H LYS A 17 20.122 -14.788 -11.952 1.00 21.30 H new ATOM 0 HA LYS A 17 22.658 -14.700 -13.204 1.00 51.22 H new ATOM 0 HB2 LYS A 17 21.798 -15.062 -10.307 1.00 72.31 H new ATOM 0 HB3 LYS A 17 23.456 -14.792 -10.806 1.00 72.31 H new ATOM 0 HG2 LYS A 17 21.905 -12.747 -12.040 1.00 21.11 H new ATOM 0 HG3 LYS A 17 21.344 -12.865 -10.384 1.00 21.11 H new ATOM 0 HD2 LYS A 17 24.300 -12.746 -11.064 1.00 65.11 H new ATOM 0 HD3 LYS A 17 23.340 -11.294 -10.863 1.00 65.11 H new ATOM 0 HE2 LYS A 17 22.886 -13.174 -8.665 1.00 52.05 H new ATOM 0 HE3 LYS A 17 24.589 -12.795 -8.831 1.00 52.05 H new ATOM 0 HZ1 LYS A 17 23.483 -11.235 -7.367 1.00 10.32 H new ATOM 0 HZ2 LYS A 17 24.043 -10.431 -8.754 1.00 10.32 H new ATOM 0 HZ3 LYS A 17 22.393 -10.798 -8.593 1.00 10.32 H new ATOM 302 N GLY A 18 21.695 -17.586 -11.999 1.00 22.15 N ATOM 303 CA GLY A 18 22.032 -18.997 -11.958 1.00 64.05 C ATOM 304 C GLY A 18 21.768 -19.694 -13.278 1.00 74.22 C ATOM 305 O GLY A 18 22.352 -20.739 -13.565 1.00 43.00 O ATOM 0 H GLY A 18 20.752 -17.361 -11.681 1.00 22.15 H new ATOM 0 HA2 GLY A 18 23.084 -19.109 -11.696 1.00 64.05 H new ATOM 0 HA3 GLY A 18 21.454 -19.483 -11.172 1.00 64.05 H new ATOM 309 N PHE A 19 20.882 -19.116 -14.084 1.00 24.45 N ATOM 310 CA PHE A 19 20.539 -19.690 -15.379 1.00 71.43 C ATOM 311 C PHE A 19 21.672 -19.488 -16.381 1.00 55.44 C ATOM 312 O PHE A 19 21.848 -20.281 -17.305 1.00 34.21 O ATOM 313 CB PHE A 19 19.251 -19.061 -15.914 1.00 73.42 C ATOM 314 CG PHE A 19 18.172 -20.064 -16.211 1.00 44.11 C ATOM 315 CD1 PHE A 19 18.407 -21.115 -17.083 1.00 34.33 C ATOM 316 CD2 PHE A 19 16.925 -19.955 -15.618 1.00 72.33 C ATOM 317 CE1 PHE A 19 17.416 -22.039 -17.358 1.00 52.41 C ATOM 318 CE2 PHE A 19 15.930 -20.876 -15.890 1.00 1.14 C ATOM 319 CZ PHE A 19 16.176 -21.920 -16.760 1.00 5.51 C ATOM 0 H PHE A 19 20.389 -18.251 -13.862 1.00 24.45 H new ATOM 0 HA PHE A 19 20.384 -20.760 -15.244 1.00 71.43 H new ATOM 0 HB2 PHE A 19 18.877 -18.342 -15.185 1.00 73.42 H new ATOM 0 HB3 PHE A 19 19.478 -18.504 -16.823 1.00 73.42 H new ATOM 0 HD1 PHE A 19 19.374 -21.213 -17.553 1.00 34.33 H new ATOM 0 HD2 PHE A 19 16.728 -19.142 -14.936 1.00 72.33 H new ATOM 0 HE1 PHE A 19 17.611 -22.853 -18.040 1.00 52.41 H new ATOM 0 HE2 PHE A 19 14.961 -20.779 -15.422 1.00 1.14 H new ATOM 0 HZ PHE A 19 15.401 -22.642 -16.972 1.00 5.51 H new