USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 154 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.118) USER MOD Single : A 16 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0605) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N LEU A 3 0.694 3.753 -4.546 1.00 60.54 N ATOM 36 CA LEU A 3 1.479 4.718 -5.307 1.00 41.44 C ATOM 37 C LEU A 3 1.008 4.782 -6.757 1.00 15.55 C ATOM 38 O LEU A 3 1.773 5.136 -7.654 1.00 30.33 O ATOM 39 CB LEU A 3 2.963 4.351 -5.258 1.00 2.12 C ATOM 40 CG LEU A 3 3.348 3.022 -5.908 1.00 73.41 C ATOM 41 CD1 LEU A 3 4.779 3.072 -6.420 1.00 31.12 C ATOM 42 CD2 LEU A 3 3.171 1.875 -4.923 1.00 5.32 C ATOM 0 HA LEU A 3 1.338 5.700 -4.854 1.00 41.44 H new ATOM 0 HB2 LEU A 3 3.530 5.147 -5.742 1.00 2.12 H new ATOM 0 HB3 LEU A 3 3.276 4.326 -4.214 1.00 2.12 H new ATOM 0 HG LEU A 3 2.687 2.850 -6.757 1.00 73.41 H new ATOM 0 HD11 LEU A 3 5.035 2.117 -6.879 1.00 31.12 H new ATOM 0 HD12 LEU A 3 4.873 3.867 -7.160 1.00 31.12 H new ATOM 0 HD13 LEU A 3 5.456 3.268 -5.589 1.00 31.12 H new ATOM 0 HD21 LEU A 3 3.450 0.937 -5.403 1.00 5.32 H new ATOM 0 HD22 LEU A 3 3.807 2.041 -4.053 1.00 5.32 H new ATOM 0 HD23 LEU A 3 2.129 1.825 -4.606 1.00 5.32 H new ATOM 54 N ARG A 4 -0.258 4.441 -6.977 1.00 63.43 N ATOM 55 CA ARG A 4 -0.832 4.460 -8.317 1.00 43.34 C ATOM 56 C ARG A 4 -1.142 5.889 -8.755 1.00 34.23 C ATOM 57 O ARG A 4 -0.693 6.337 -9.809 1.00 44.33 O ATOM 58 CB ARG A 4 -2.105 3.613 -8.362 1.00 42.44 C ATOM 59 CG ARG A 4 -1.859 2.164 -8.749 1.00 1.21 C ATOM 60 CD ARG A 4 -0.948 1.468 -7.750 1.00 1.12 C ATOM 61 NE ARG A 4 -1.237 0.040 -7.648 1.00 13.34 N ATOM 62 CZ ARG A 4 -0.600 -0.781 -6.821 1.00 32.32 C ATOM 63 NH1 ARG A 4 0.357 -0.319 -6.028 1.00 52.22 N ATOM 64 NH2 ARG A 4 -0.920 -2.068 -6.785 1.00 75.52 N ATOM 0 H ARG A 4 -0.905 4.148 -6.245 1.00 63.43 H new ATOM 0 HA ARG A 4 -0.100 4.038 -9.005 1.00 43.34 H new ATOM 0 HB2 ARG A 4 -2.586 3.642 -7.384 1.00 42.44 H new ATOM 0 HB3 ARG A 4 -2.802 4.057 -9.073 1.00 42.44 H new ATOM 0 HG2 ARG A 4 -2.810 1.635 -8.806 1.00 1.21 H new ATOM 0 HG3 ARG A 4 -1.411 2.122 -9.742 1.00 1.21 H new ATOM 0 HD2 ARG A 4 0.091 1.607 -8.049 1.00 1.12 H new ATOM 0 HD3 ARG A 4 -1.063 1.932 -6.770 1.00 1.12 H new ATOM 0 HE ARG A 4 -1.968 -0.348 -8.244 1.00 13.34 H new ATOM 0 HH11 ARG A 4 0.606 0.670 -6.052 1.00 52.22 H new ATOM 0 HH12 ARG A 4 0.844 -0.952 -5.394 1.00 52.22 H new ATOM 0 HH21 ARG A 4 -1.656 -2.428 -7.393 1.00 75.52 H new ATOM 0 HH22 ARG A 4 -0.430 -2.698 -6.149 1.00 75.52 H new ATOM 78 N ARG A 5 -1.914 6.598 -7.938 1.00 35.44 N ATOM 79 CA ARG A 5 -2.287 7.974 -8.241 1.00 2.21 C ATOM 80 C ARG A 5 -1.106 8.917 -8.025 1.00 35.20 C ATOM 81 O ARG A 5 -0.998 9.953 -8.681 1.00 44.35 O ATOM 82 CB ARG A 5 -3.467 8.409 -7.370 1.00 42.51 C ATOM 83 CG ARG A 5 -3.243 8.184 -5.884 1.00 22.02 C ATOM 84 CD ARG A 5 -3.793 9.335 -5.056 1.00 50.25 C ATOM 85 NE ARG A 5 -4.354 8.878 -3.788 1.00 0.32 N ATOM 86 CZ ARG A 5 -4.936 9.686 -2.908 1.00 73.15 C ATOM 87 NH1 ARG A 5 -5.034 10.984 -3.159 1.00 41.21 N ATOM 88 NH2 ARG A 5 -5.423 9.195 -1.776 1.00 1.02 N ATOM 0 H ARG A 5 -2.293 6.242 -7.061 1.00 35.44 H new ATOM 0 HA ARG A 5 -2.582 8.022 -9.289 1.00 2.21 H new ATOM 0 HB2 ARG A 5 -3.665 9.467 -7.543 1.00 42.51 H new ATOM 0 HB3 ARG A 5 -4.358 7.863 -7.681 1.00 42.51 H new ATOM 0 HG2 ARG A 5 -3.723 7.254 -5.580 1.00 22.02 H new ATOM 0 HG3 ARG A 5 -2.177 8.071 -5.689 1.00 22.02 H new ATOM 0 HD2 ARG A 5 -2.997 10.054 -4.862 1.00 50.25 H new ATOM 0 HD3 ARG A 5 -4.562 9.856 -5.626 1.00 50.25 H new ATOM 0 HE ARG A 5 -4.296 7.884 -3.565 1.00 0.32 H new ATOM 0 HH11 ARG A 5 -4.662 11.365 -4.029 1.00 41.21 H new ATOM 0 HH12 ARG A 5 -5.481 11.602 -2.482 1.00 41.21 H new ATOM 0 HH21 ARG A 5 -5.351 8.197 -1.580 1.00 1.02 H new ATOM 0 HH22 ARG A 5 -5.870 9.816 -1.101 1.00 1.02 H new ATOM 102 N LEU A 6 -0.225 8.551 -7.101 1.00 32.32 N ATOM 103 CA LEU A 6 0.948 9.364 -6.797 1.00 74.54 C ATOM 104 C LEU A 6 1.974 9.281 -7.923 1.00 34.30 C ATOM 105 O LEU A 6 2.280 10.281 -8.571 1.00 63.44 O ATOM 106 CB LEU A 6 1.580 8.910 -5.481 1.00 23.43 C ATOM 107 CG LEU A 6 2.853 9.645 -5.059 1.00 71.10 C ATOM 108 CD1 LEU A 6 2.601 11.142 -4.973 1.00 13.13 C ATOM 109 CD2 LEU A 6 3.362 9.110 -3.728 1.00 54.32 C ATOM 0 H LEU A 6 -0.300 7.697 -6.549 1.00 32.32 H new ATOM 0 HA LEU A 6 0.626 10.401 -6.699 1.00 74.54 H new ATOM 0 HB2 LEU A 6 0.840 9.022 -4.688 1.00 23.43 H new ATOM 0 HB3 LEU A 6 1.807 7.847 -5.558 1.00 23.43 H new ATOM 0 HG LEU A 6 3.619 9.469 -5.815 1.00 71.10 H new ATOM 0 HD11 LEU A 6 3.518 11.649 -4.671 1.00 13.13 H new ATOM 0 HD12 LEU A 6 2.284 11.514 -5.947 1.00 13.13 H new ATOM 0 HD13 LEU A 6 1.820 11.338 -4.238 1.00 13.13 H new ATOM 0 HD21 LEU A 6 4.268 9.645 -3.444 1.00 54.32 H new ATOM 0 HD22 LEU A 6 2.600 9.255 -2.962 1.00 54.32 H new ATOM 0 HD23 LEU A 6 3.583 8.047 -3.824 1.00 54.32 H new ATOM 121 N ALA A 7 2.499 8.081 -8.151 1.00 0.44 N ATOM 122 CA ALA A 7 3.487 7.867 -9.201 1.00 0.14 C ATOM 123 C ALA A 7 2.960 8.333 -10.554 1.00 1.14 C ATOM 124 O ALA A 7 3.734 8.678 -11.446 1.00 44.05 O ATOM 125 CB ALA A 7 3.881 6.399 -9.263 1.00 21.22 C ATOM 0 H ALA A 7 2.256 7.243 -7.623 1.00 0.44 H new ATOM 0 HA ALA A 7 4.370 8.459 -8.961 1.00 0.14 H new ATOM 0 HB1 ALA A 7 4.619 6.253 -10.051 1.00 21.22 H new ATOM 0 HB2 ALA A 7 4.307 6.096 -8.307 1.00 21.22 H new ATOM 0 HB3 ALA A 7 2.999 5.794 -9.475 1.00 21.22 H new ATOM 131 N ARG A 8 1.639 8.340 -10.698 1.00 61.05 N ATOM 132 CA ARG A 8 1.009 8.762 -11.944 1.00 23.12 C ATOM 133 C ARG A 8 1.321 10.226 -12.242 1.00 34.42 C ATOM 134 O ARG A 8 1.961 10.544 -13.244 1.00 1.11 O ATOM 135 CB ARG A 8 -0.505 8.556 -11.870 1.00 2.24 C ATOM 136 CG ARG A 8 -1.260 9.161 -13.042 1.00 2.10 C ATOM 137 CD ARG A 8 -0.869 8.503 -14.356 1.00 22.43 C ATOM 138 NE ARG A 8 -1.401 7.147 -14.468 1.00 41.23 N ATOM 139 CZ ARG A 8 -2.664 6.877 -14.779 1.00 21.04 C ATOM 140 NH1 ARG A 8 -3.520 7.864 -15.007 1.00 23.44 N ATOM 141 NH2 ARG A 8 -3.073 5.617 -14.862 1.00 40.40 N ATOM 0 H ARG A 8 0.984 8.059 -9.968 1.00 61.05 H new ATOM 0 HA ARG A 8 1.412 8.151 -12.752 1.00 23.12 H new ATOM 0 HB2 ARG A 8 -0.716 7.488 -11.825 1.00 2.24 H new ATOM 0 HB3 ARG A 8 -0.878 8.993 -10.944 1.00 2.24 H new ATOM 0 HG2 ARG A 8 -2.332 9.048 -12.882 1.00 2.10 H new ATOM 0 HG3 ARG A 8 -1.056 10.230 -13.095 1.00 2.10 H new ATOM 0 HD2 ARG A 8 -1.235 9.106 -15.187 1.00 22.43 H new ATOM 0 HD3 ARG A 8 0.218 8.474 -14.438 1.00 22.43 H new ATOM 0 HE ARG A 8 -0.768 6.365 -14.298 1.00 41.23 H new ATOM 0 HH11 ARG A 8 -3.209 8.833 -14.944 1.00 23.44 H new ATOM 0 HH12 ARG A 8 -4.489 7.654 -15.246 1.00 23.44 H new ATOM 0 HH21 ARG A 8 -2.417 4.855 -14.687 1.00 40.40 H new ATOM 0 HH22 ARG A 8 -4.043 5.410 -15.101 1.00 40.40 H new ATOM 155 N LYS A 9 0.862 11.113 -11.365 1.00 65.12 N ATOM 156 CA LYS A 9 1.092 12.543 -11.533 1.00 13.15 C ATOM 157 C LYS A 9 2.583 12.846 -11.643 1.00 74.11 C ATOM 158 O LYS A 9 2.991 13.732 -12.394 1.00 42.11 O ATOM 159 CB LYS A 9 0.489 13.318 -10.359 1.00 32.25 C ATOM 160 CG LYS A 9 0.956 12.824 -9.000 1.00 51.41 C ATOM 161 CD LYS A 9 0.444 13.712 -7.878 1.00 71.01 C ATOM 162 CE LYS A 9 -1.041 13.495 -7.629 1.00 23.42 C ATOM 163 NZ LYS A 9 -1.467 14.038 -6.309 1.00 61.53 N ATOM 0 H LYS A 9 0.329 10.867 -10.531 1.00 65.12 H new ATOM 0 HA LYS A 9 0.607 12.857 -12.457 1.00 13.15 H new ATOM 0 HB2 LYS A 9 0.745 14.373 -10.461 1.00 32.25 H new ATOM 0 HB3 LYS A 9 -0.598 13.248 -10.408 1.00 32.25 H new ATOM 0 HG2 LYS A 9 0.609 11.803 -8.844 1.00 51.41 H new ATOM 0 HG3 LYS A 9 2.045 12.798 -8.976 1.00 51.41 H new ATOM 0 HD2 LYS A 9 1.001 13.504 -6.965 1.00 71.01 H new ATOM 0 HD3 LYS A 9 0.623 14.757 -8.129 1.00 71.01 H new ATOM 0 HE2 LYS A 9 -1.616 13.974 -8.421 1.00 23.42 H new ATOM 0 HE3 LYS A 9 -1.265 12.429 -7.673 1.00 23.42 H new ATOM 0 HZ1 LYS A 9 -2.485 13.871 -6.177 1.00 61.53 H new ATOM 0 HZ2 LYS A 9 -0.937 13.563 -5.551 1.00 61.53 H new ATOM 0 HZ3 LYS A 9 -1.277 15.060 -6.276 1.00 61.53 H new ATOM 177 N ILE A 10 3.390 12.104 -10.892 1.00 54.02 N ATOM 178 CA ILE A 10 4.835 12.292 -10.909 1.00 11.23 C ATOM 179 C ILE A 10 5.416 11.968 -12.281 1.00 31.53 C ATOM 180 O ILE A 10 6.008 12.826 -12.934 1.00 75.05 O ATOM 181 CB ILE A 10 5.529 11.416 -9.849 1.00 71.13 C ATOM 182 CG1 ILE A 10 4.994 11.744 -8.454 1.00 54.21 C ATOM 183 CG2 ILE A 10 7.037 11.613 -9.904 1.00 75.21 C ATOM 184 CD1 ILE A 10 5.264 10.662 -7.433 1.00 23.41 C ATOM 0 H ILE A 10 3.068 11.367 -10.264 1.00 54.02 H new ATOM 0 HA ILE A 10 5.019 13.341 -10.678 1.00 11.23 H new ATOM 0 HB ILE A 10 5.311 10.370 -10.064 1.00 71.13 H new ATOM 0 HG12 ILE A 10 5.444 12.676 -8.111 1.00 54.21 H new ATOM 0 HG13 ILE A 10 3.919 11.913 -8.517 1.00 54.21 H new ATOM 0 HG21 ILE A 10 7.513 10.987 -9.149 1.00 75.21 H new ATOM 0 HG22 ILE A 10 7.405 11.334 -10.891 1.00 75.21 H new ATOM 0 HG23 ILE A 10 7.275 12.659 -9.711 1.00 75.21 H new ATOM 0 HD11 ILE A 10 4.857 10.963 -6.468 1.00 23.41 H new ATOM 0 HD12 ILE A 10 4.791 9.734 -7.753 1.00 23.41 H new ATOM 0 HD13 ILE A 10 6.339 10.508 -7.341 1.00 23.41 H new ATOM 196 N ALA A 11 5.241 10.723 -12.712 1.00 22.53 N ATOM 197 CA ALA A 11 5.745 10.285 -14.008 1.00 14.13 C ATOM 198 C ALA A 11 5.228 11.181 -15.128 1.00 74.13 C ATOM 199 O ALA A 11 5.999 11.661 -15.959 1.00 65.12 O ATOM 200 CB ALA A 11 5.354 8.837 -14.264 1.00 51.13 C ATOM 0 H ALA A 11 4.754 10.000 -12.183 1.00 22.53 H new ATOM 0 HA ALA A 11 6.832 10.358 -13.992 1.00 14.13 H new ATOM 0 HB1 ALA A 11 5.737 8.523 -15.235 1.00 51.13 H new ATOM 0 HB2 ALA A 11 5.777 8.203 -13.485 1.00 51.13 H new ATOM 0 HB3 ALA A 11 4.268 8.746 -14.256 1.00 51.13 H new ATOM 206 N HIS A 12 3.917 11.402 -15.146 1.00 70.01 N ATOM 207 CA HIS A 12 3.297 12.241 -16.166 1.00 31.34 C ATOM 208 C HIS A 12 3.938 13.625 -16.194 1.00 14.13 C ATOM 209 O HIS A 12 4.436 14.068 -17.228 1.00 22.10 O ATOM 210 CB HIS A 12 1.795 12.366 -15.909 1.00 11.34 C ATOM 211 CG HIS A 12 0.965 12.276 -17.152 1.00 32.41 C ATOM 212 ND1 HIS A 12 0.772 11.099 -17.844 1.00 63.31 N ATOM 213 CD2 HIS A 12 0.274 13.224 -17.826 1.00 54.21 C ATOM 214 CE1 HIS A 12 0.000 11.328 -18.891 1.00 61.43 C ATOM 215 NE2 HIS A 12 -0.317 12.610 -18.903 1.00 22.21 N ATOM 0 H HIS A 12 3.264 11.012 -14.466 1.00 70.01 H new ATOM 0 HA HIS A 12 3.454 11.768 -17.136 1.00 31.34 H new ATOM 0 HB2 HIS A 12 1.486 11.581 -15.218 1.00 11.34 H new ATOM 0 HB3 HIS A 12 1.597 13.319 -15.418 1.00 11.34 H new ATOM 0 HD2 HIS A 12 0.201 14.270 -17.565 1.00 54.21 H new ATOM 0 HE1 HIS A 12 -0.318 10.592 -19.614 1.00 61.43 H new ATOM 0 HE2 HIS A 12 -0.905 13.069 -19.599 1.00 22.21 H new ATOM 223 N ALA A 13 3.920 14.303 -15.051 1.00 54.40 N ATOM 224 CA ALA A 13 4.500 15.636 -14.945 1.00 12.42 C ATOM 225 C ALA A 13 5.930 15.657 -15.474 1.00 32.50 C ATOM 226 O ALA A 13 6.337 16.597 -16.156 1.00 73.14 O ATOM 227 CB ALA A 13 4.463 16.115 -13.501 1.00 35.42 C ATOM 0 H ALA A 13 3.510 13.951 -14.186 1.00 54.40 H new ATOM 0 HA ALA A 13 3.904 16.313 -15.557 1.00 12.42 H new ATOM 0 HB1 ALA A 13 4.899 17.112 -13.437 1.00 35.42 H new ATOM 0 HB2 ALA A 13 3.430 16.148 -13.155 1.00 35.42 H new ATOM 0 HB3 ALA A 13 5.033 15.428 -12.875 1.00 35.42 H new ATOM 233 N VAL A 14 6.689 14.613 -15.154 1.00 50.23 N ATOM 234 CA VAL A 14 8.074 14.511 -15.598 1.00 40.11 C ATOM 235 C VAL A 14 8.152 14.229 -17.094 1.00 64.42 C ATOM 236 O VAL A 14 9.106 14.627 -17.764 1.00 20.54 O ATOM 237 CB VAL A 14 8.827 13.403 -14.838 1.00 12.35 C ATOM 238 CG1 VAL A 14 10.246 13.261 -15.367 1.00 54.21 C ATOM 239 CG2 VAL A 14 8.833 13.693 -13.344 1.00 72.41 C ATOM 0 H VAL A 14 6.368 13.827 -14.589 1.00 50.23 H new ATOM 0 HA VAL A 14 8.545 15.471 -15.387 1.00 40.11 H new ATOM 0 HB VAL A 14 8.309 12.458 -15.001 1.00 12.35 H new ATOM 0 HG11 VAL A 14 10.762 12.474 -14.818 1.00 54.21 H new ATOM 0 HG12 VAL A 14 10.216 13.005 -16.426 1.00 54.21 H new ATOM 0 HG13 VAL A 14 10.779 14.203 -15.237 1.00 54.21 H new ATOM 0 HG21 VAL A 14 9.369 12.901 -12.822 1.00 72.41 H new ATOM 0 HG22 VAL A 14 9.327 14.647 -13.161 1.00 72.41 H new ATOM 0 HG23 VAL A 14 7.807 13.739 -12.978 1.00 72.41 H new ATOM 249 N LYS A 15 7.143 13.539 -17.614 1.00 54.11 N ATOM 250 CA LYS A 15 7.094 13.204 -19.032 1.00 64.33 C ATOM 251 C LYS A 15 6.603 14.390 -19.856 1.00 11.15 C ATOM 252 O LYS A 15 6.753 14.416 -21.077 1.00 73.03 O ATOM 253 CB LYS A 15 6.181 11.997 -19.261 1.00 43.23 C ATOM 254 CG LYS A 15 6.702 10.714 -18.638 1.00 72.52 C ATOM 255 CD LYS A 15 5.567 9.775 -18.264 1.00 13.33 C ATOM 256 CE LYS A 15 6.090 8.475 -17.673 1.00 62.14 C ATOM 257 NZ LYS A 15 6.829 7.666 -18.682 1.00 23.12 N ATOM 0 H LYS A 15 6.347 13.200 -17.074 1.00 54.11 H new ATOM 0 HA LYS A 15 8.105 12.954 -19.355 1.00 64.33 H new ATOM 0 HB2 LYS A 15 5.195 12.215 -18.852 1.00 43.23 H new ATOM 0 HB3 LYS A 15 6.055 11.845 -20.333 1.00 43.23 H new ATOM 0 HG2 LYS A 15 7.373 10.215 -19.337 1.00 72.52 H new ATOM 0 HG3 LYS A 15 7.287 10.951 -17.749 1.00 72.52 H new ATOM 0 HD2 LYS A 15 4.911 10.265 -17.545 1.00 13.33 H new ATOM 0 HD3 LYS A 15 4.967 9.558 -19.148 1.00 13.33 H new ATOM 0 HE2 LYS A 15 6.748 8.697 -16.833 1.00 62.14 H new ATOM 0 HE3 LYS A 15 5.256 7.893 -17.280 1.00 62.14 H new ATOM 0 HZ1 LYS A 15 7.007 6.715 -18.301 1.00 23.12 H new ATOM 0 HZ2 LYS A 15 6.261 7.591 -19.550 1.00 23.12 H new ATOM 0 HZ3 LYS A 15 7.735 8.127 -18.900 1.00 23.12 H new ATOM 271 N LYS A 16 6.017 15.372 -19.179 1.00 32.23 N ATOM 272 CA LYS A 16 5.506 16.563 -19.846 1.00 75.03 C ATOM 273 C LYS A 16 6.478 17.729 -19.699 1.00 61.23 C ATOM 274 O LYS A 16 6.825 18.387 -20.680 1.00 4.41 O ATOM 275 CB LYS A 16 4.140 16.948 -19.272 1.00 4.31 C ATOM 276 CG LYS A 16 3.530 18.176 -19.926 1.00 1.14 C ATOM 277 CD LYS A 16 2.186 18.526 -19.309 1.00 71.23 C ATOM 278 CE LYS A 16 2.342 19.481 -18.136 1.00 23.11 C ATOM 279 NZ LYS A 16 2.655 20.866 -18.586 1.00 22.43 N ATOM 0 H LYS A 16 5.884 15.366 -18.168 1.00 32.23 H new ATOM 0 HA LYS A 16 5.397 16.336 -20.906 1.00 75.03 H new ATOM 0 HB2 LYS A 16 3.456 16.107 -19.388 1.00 4.31 H new ATOM 0 HB3 LYS A 16 4.243 17.130 -18.202 1.00 4.31 H new ATOM 0 HG2 LYS A 16 4.211 19.021 -19.822 1.00 1.14 H new ATOM 0 HG3 LYS A 16 3.406 17.997 -20.994 1.00 1.14 H new ATOM 0 HD2 LYS A 16 1.544 18.979 -20.065 1.00 71.23 H new ATOM 0 HD3 LYS A 16 1.690 17.615 -18.974 1.00 71.23 H new ATOM 0 HE2 LYS A 16 1.423 19.489 -17.549 1.00 23.11 H new ATOM 0 HE3 LYS A 16 3.136 19.124 -17.480 1.00 23.11 H new ATOM 0 HZ1 LYS A 16 2.537 21.525 -17.790 1.00 22.43 H new ATOM 0 HZ2 LYS A 16 3.637 20.907 -18.927 1.00 22.43 H new ATOM 0 HZ3 LYS A 16 2.010 21.135 -19.356 1.00 22.43 H new ATOM 293 N TYR A 17 6.915 17.977 -18.470 1.00 0.12 N ATOM 294 CA TYR A 17 7.847 19.064 -18.195 1.00 1.21 C ATOM 295 C TYR A 17 9.137 18.890 -18.990 1.00 62.15 C ATOM 296 O TYR A 17 9.498 19.740 -19.803 1.00 64.23 O ATOM 297 CB TYR A 17 8.162 19.128 -16.699 1.00 52.34 C ATOM 298 CG TYR A 17 7.288 20.099 -15.938 1.00 1.22 C ATOM 299 CD1 TYR A 17 6.011 19.739 -15.526 1.00 74.05 C ATOM 300 CD2 TYR A 17 7.739 21.377 -15.630 1.00 62.24 C ATOM 301 CE1 TYR A 17 5.208 20.623 -14.831 1.00 24.10 C ATOM 302 CE2 TYR A 17 6.945 22.267 -14.934 1.00 74.31 C ATOM 303 CZ TYR A 17 5.680 21.885 -14.537 1.00 10.22 C ATOM 304 OH TYR A 17 4.885 22.769 -13.844 1.00 53.33 O ATOM 0 H TYR A 17 6.639 17.440 -17.648 1.00 0.12 H new ATOM 0 HA TYR A 17 7.376 19.998 -18.501 1.00 1.21 H new ATOM 0 HB2 TYR A 17 8.046 18.133 -16.269 1.00 52.34 H new ATOM 0 HB3 TYR A 17 9.206 19.412 -16.568 1.00 52.34 H new ATOM 0 HD1 TYR A 17 5.639 18.751 -15.753 1.00 74.05 H new ATOM 0 HD2 TYR A 17 8.728 21.679 -15.941 1.00 62.24 H new ATOM 0 HE1 TYR A 17 4.217 20.327 -14.520 1.00 24.10 H new ATOM 0 HE2 TYR A 17 7.312 23.256 -14.702 1.00 74.31 H new ATOM 0 HH TYR A 17 5.367 23.613 -13.718 1.00 53.33 H new ATOM 314 N GLY A 18 9.828 17.780 -18.750 1.00 21.43 N ATOM 315 CA GLY A 18 11.070 17.512 -19.451 1.00 21.01 C ATOM 316 C GLY A 18 11.131 16.102 -20.004 1.00 43.23 C ATOM 317 O GLY A 18 12.191 15.476 -20.011 1.00 2.33 O ATOM 0 H GLY A 18 9.550 17.061 -18.082 1.00 21.43 H new ATOM 0 HA2 GLY A 18 11.184 18.225 -20.268 1.00 21.01 H new ATOM 0 HA3 GLY A 18 11.908 17.669 -18.772 1.00 21.01 H new