USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=2 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+ -151:sc= -0.169 (180deg=-1.35!) USER MOD Single : A 12 HIS : no HD1:sc= -0.205 X(o=-0.2,f=-0.068) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N LEU A 3 0.360 3.144 -5.229 1.00 3.54 N ATOM 36 CA LEU A 3 1.084 4.231 -5.880 1.00 13.01 C ATOM 37 C LEU A 3 0.659 4.371 -7.338 1.00 60.43 C ATOM 38 O LEU A 3 1.422 4.856 -8.174 1.00 1.15 O ATOM 39 CB LEU A 3 2.592 3.988 -5.797 1.00 74.20 C ATOM 40 CG LEU A 3 3.111 3.442 -4.467 1.00 23.24 C ATOM 41 CD1 LEU A 3 4.609 3.189 -4.542 1.00 0.01 C ATOM 42 CD2 LEU A 3 2.787 4.403 -3.332 1.00 41.25 C ATOM 0 HA LEU A 3 0.843 5.158 -5.360 1.00 13.01 H new ATOM 0 HB2 LEU A 3 2.872 3.291 -6.587 1.00 74.20 H new ATOM 0 HB3 LEU A 3 3.103 4.928 -6.005 1.00 74.20 H new ATOM 0 HG LEU A 3 2.612 2.494 -4.267 1.00 23.24 H new ATOM 0 HD11 LEU A 3 4.961 2.801 -3.586 1.00 0.01 H new ATOM 0 HD12 LEU A 3 4.816 2.462 -5.327 1.00 0.01 H new ATOM 0 HD13 LEU A 3 5.125 4.123 -4.766 1.00 0.01 H new ATOM 0 HD21 LEU A 3 3.164 3.998 -2.393 1.00 41.25 H new ATOM 0 HD22 LEU A 3 3.257 5.367 -3.526 1.00 41.25 H new ATOM 0 HD23 LEU A 3 1.707 4.534 -3.263 1.00 41.25 H new ATOM 54 N ARG A 4 -0.564 3.944 -7.637 1.00 24.44 N ATOM 55 CA ARG A 4 -1.090 4.022 -8.994 1.00 32.11 C ATOM 56 C ARG A 4 -1.370 5.470 -9.386 1.00 31.13 C ATOM 57 O ARG A 4 -0.899 5.946 -10.419 1.00 23.05 O ATOM 58 CB ARG A 4 -2.370 3.193 -9.116 1.00 31.13 C ATOM 59 CG ARG A 4 -2.124 1.750 -9.526 1.00 15.05 C ATOM 60 CD ARG A 4 -1.307 1.006 -8.481 1.00 71.23 C ATOM 61 NE ARG A 4 -1.396 -0.443 -8.646 1.00 55.54 N ATOM 62 CZ ARG A 4 -0.546 -1.299 -8.092 1.00 71.30 C ATOM 63 NH1 ARG A 4 0.452 -0.855 -7.340 1.00 73.42 N ATOM 64 NH2 ARG A 4 -0.693 -2.603 -8.289 1.00 32.22 N ATOM 0 H ARG A 4 -1.209 3.541 -6.957 1.00 24.44 H new ATOM 0 HA ARG A 4 -0.338 3.619 -9.672 1.00 32.11 H new ATOM 0 HB2 ARG A 4 -2.894 3.206 -8.160 1.00 31.13 H new ATOM 0 HB3 ARG A 4 -3.029 3.662 -9.847 1.00 31.13 H new ATOM 0 HG2 ARG A 4 -3.078 1.244 -9.671 1.00 15.05 H new ATOM 0 HG3 ARG A 4 -1.602 1.726 -10.482 1.00 15.05 H new ATOM 0 HD2 ARG A 4 -0.264 1.315 -8.549 1.00 71.23 H new ATOM 0 HD3 ARG A 4 -1.656 1.280 -7.485 1.00 71.23 H new ATOM 0 HE ARG A 4 -2.153 -0.817 -9.218 1.00 55.54 H new ATOM 0 HH11 ARG A 4 0.568 0.147 -7.186 1.00 73.42 H new ATOM 0 HH12 ARG A 4 1.104 -1.515 -6.916 1.00 73.42 H new ATOM 0 HH21 ARG A 4 -1.460 -2.948 -8.867 1.00 32.22 H new ATOM 0 HH22 ARG A 4 -0.039 -3.260 -7.863 1.00 32.22 H new ATOM 78 N ARG A 5 -2.140 6.164 -8.554 1.00 53.14 N ATOM 79 CA ARG A 5 -2.484 7.557 -8.815 1.00 33.32 C ATOM 80 C ARG A 5 -1.310 8.476 -8.492 1.00 15.45 C ATOM 81 O ARG A 5 -1.121 9.509 -9.136 1.00 64.32 O ATOM 82 CB ARG A 5 -3.707 7.965 -7.992 1.00 35.45 C ATOM 83 CG ARG A 5 -3.516 7.797 -6.493 1.00 13.10 C ATOM 84 CD ARG A 5 -3.051 9.091 -5.843 1.00 31.43 C ATOM 85 NE ARG A 5 -4.172 9.912 -5.395 1.00 53.30 N ATOM 86 CZ ARG A 5 -4.883 9.654 -4.303 1.00 2.03 C ATOM 87 NH1 ARG A 5 -4.589 8.602 -3.550 1.00 54.44 N ATOM 88 NH2 ARG A 5 -5.889 10.449 -3.961 1.00 23.23 N ATOM 0 H ARG A 5 -2.537 5.785 -7.694 1.00 53.14 H new ATOM 0 HA ARG A 5 -2.719 7.655 -9.875 1.00 33.32 H new ATOM 0 HB2 ARG A 5 -3.946 9.007 -8.205 1.00 35.45 H new ATOM 0 HB3 ARG A 5 -4.563 7.370 -8.310 1.00 35.45 H new ATOM 0 HG2 ARG A 5 -4.454 7.477 -6.039 1.00 13.10 H new ATOM 0 HG3 ARG A 5 -2.786 7.010 -6.304 1.00 13.10 H new ATOM 0 HD2 ARG A 5 -2.409 8.859 -4.993 1.00 31.43 H new ATOM 0 HD3 ARG A 5 -2.448 9.657 -6.553 1.00 31.43 H new ATOM 0 HE ARG A 5 -4.423 10.729 -5.951 1.00 53.30 H new ATOM 0 HH11 ARG A 5 -3.816 7.989 -3.809 1.00 54.44 H new ATOM 0 HH12 ARG A 5 -5.136 8.406 -2.712 1.00 54.44 H new ATOM 0 HH21 ARG A 5 -6.117 11.259 -4.537 1.00 23.23 H new ATOM 0 HH22 ARG A 5 -6.434 10.250 -3.122 1.00 23.23 H new ATOM 102 N LEU A 6 -0.526 8.096 -7.489 1.00 70.43 N ATOM 103 CA LEU A 6 0.630 8.886 -7.079 1.00 74.14 C ATOM 104 C LEU A 6 1.712 8.866 -8.154 1.00 71.30 C ATOM 105 O LEU A 6 2.046 9.899 -8.732 1.00 53.52 O ATOM 106 CB LEU A 6 1.194 8.354 -5.761 1.00 1.21 C ATOM 107 CG LEU A 6 2.440 9.064 -5.229 1.00 53.12 C ATOM 108 CD1 LEU A 6 2.210 10.566 -5.162 1.00 43.01 C ATOM 109 CD2 LEU A 6 2.821 8.519 -3.860 1.00 54.23 C ATOM 0 H LEU A 6 -0.670 7.246 -6.945 1.00 70.43 H new ATOM 0 HA LEU A 6 0.304 9.916 -6.938 1.00 74.14 H new ATOM 0 HB2 LEU A 6 0.413 8.417 -5.003 1.00 1.21 H new ATOM 0 HB3 LEU A 6 1.429 7.298 -5.890 1.00 1.21 H new ATOM 0 HG LEU A 6 3.265 8.874 -5.916 1.00 53.12 H new ATOM 0 HD11 LEU A 6 3.107 11.055 -4.781 1.00 43.01 H new ATOM 0 HD12 LEU A 6 1.986 10.945 -6.159 1.00 43.01 H new ATOM 0 HD13 LEU A 6 1.372 10.776 -4.497 1.00 43.01 H new ATOM 0 HD21 LEU A 6 3.710 9.036 -3.497 1.00 54.23 H new ATOM 0 HD22 LEU A 6 1.998 8.679 -3.163 1.00 54.23 H new ATOM 0 HD23 LEU A 6 3.028 7.452 -3.938 1.00 54.23 H new ATOM 121 N ALA A 7 2.255 7.682 -8.418 1.00 31.35 N ATOM 122 CA ALA A 7 3.296 7.526 -9.426 1.00 2.14 C ATOM 123 C ALA A 7 2.836 8.062 -10.777 1.00 43.11 C ATOM 124 O ALA A 7 3.653 8.457 -11.609 1.00 60.04 O ATOM 125 CB ALA A 7 3.701 6.064 -9.545 1.00 53.33 C ATOM 0 H ALA A 7 1.991 6.816 -7.947 1.00 31.35 H new ATOM 0 HA ALA A 7 4.163 8.107 -9.111 1.00 2.14 H new ATOM 0 HB1 ALA A 7 4.479 5.962 -10.301 1.00 53.33 H new ATOM 0 HB2 ALA A 7 4.080 5.712 -8.585 1.00 53.33 H new ATOM 0 HB3 ALA A 7 2.835 5.469 -9.834 1.00 53.33 H new ATOM 131 N ARG A 8 1.524 8.072 -10.989 1.00 43.21 N ATOM 132 CA ARG A 8 0.956 8.558 -12.241 1.00 4.01 C ATOM 133 C ARG A 8 1.311 10.025 -12.466 1.00 2.03 C ATOM 134 O ARG A 8 1.995 10.369 -13.430 1.00 53.22 O ATOM 135 CB ARG A 8 -0.563 8.385 -12.237 1.00 75.44 C ATOM 136 CG ARG A 8 -1.255 9.049 -13.417 1.00 30.42 C ATOM 137 CD ARG A 8 -2.765 8.882 -13.343 1.00 62.14 C ATOM 138 NE ARG A 8 -3.343 9.616 -12.221 1.00 45.30 N ATOM 139 CZ ARG A 8 -4.649 9.788 -12.049 1.00 65.41 C ATOM 140 NH1 ARG A 8 -5.508 9.279 -12.922 1.00 3.24 N ATOM 141 NH2 ARG A 8 -5.098 10.468 -11.002 1.00 45.22 N ATOM 0 H ARG A 8 0.835 7.749 -10.310 1.00 43.21 H new ATOM 0 HA ARG A 8 1.380 7.970 -13.055 1.00 4.01 H new ATOM 0 HB2 ARG A 8 -0.799 7.321 -12.240 1.00 75.44 H new ATOM 0 HB3 ARG A 8 -0.965 8.798 -11.312 1.00 75.44 H new ATOM 0 HG2 ARG A 8 -1.006 10.110 -13.437 1.00 30.42 H new ATOM 0 HG3 ARG A 8 -0.885 8.617 -14.347 1.00 30.42 H new ATOM 0 HD2 ARG A 8 -3.214 9.230 -14.273 1.00 62.14 H new ATOM 0 HD3 ARG A 8 -3.008 7.824 -13.248 1.00 62.14 H new ATOM 0 HE ARG A 8 -2.709 10.019 -11.531 1.00 45.30 H new ATOM 0 HH11 ARG A 8 -5.166 8.754 -13.727 1.00 3.24 H new ATOM 0 HH12 ARG A 8 -6.510 9.412 -12.788 1.00 3.24 H new ATOM 0 HH21 ARG A 8 -4.440 10.859 -10.328 1.00 45.22 H new ATOM 0 HH22 ARG A 8 -6.101 10.599 -10.871 1.00 45.22 H new ATOM 155 N LYS A 9 0.842 10.886 -11.569 1.00 74.03 N ATOM 156 CA LYS A 9 1.109 12.316 -11.668 1.00 32.12 C ATOM 157 C LYS A 9 2.609 12.589 -11.679 1.00 44.50 C ATOM 158 O LYS A 9 3.080 13.488 -12.377 1.00 5.23 O ATOM 159 CB LYS A 9 0.453 13.060 -10.502 1.00 73.24 C ATOM 160 CG LYS A 9 0.810 12.492 -9.140 1.00 30.41 C ATOM 161 CD LYS A 9 0.255 13.349 -8.015 1.00 43.51 C ATOM 162 CE LYS A 9 -1.139 12.899 -7.606 1.00 42.22 C ATOM 163 NZ LYS A 9 -2.175 13.356 -8.573 1.00 71.12 N ATOM 0 H LYS A 9 0.275 10.618 -10.765 1.00 74.03 H new ATOM 0 HA LYS A 9 0.685 12.676 -12.605 1.00 32.12 H new ATOM 0 HB2 LYS A 9 0.750 14.108 -10.538 1.00 73.24 H new ATOM 0 HB3 LYS A 9 -0.629 13.030 -10.626 1.00 73.24 H new ATOM 0 HG2 LYS A 9 0.418 11.478 -9.054 1.00 30.41 H new ATOM 0 HG3 LYS A 9 1.894 12.424 -9.046 1.00 30.41 H new ATOM 0 HD2 LYS A 9 0.922 13.298 -7.154 1.00 43.51 H new ATOM 0 HD3 LYS A 9 0.223 14.391 -8.332 1.00 43.51 H new ATOM 0 HE2 LYS A 9 -1.163 11.812 -7.535 1.00 42.22 H new ATOM 0 HE3 LYS A 9 -1.370 13.289 -6.615 1.00 42.22 H new ATOM 0 HZ1 LYS A 9 -3.080 13.484 -8.077 1.00 71.12 H new ATOM 0 HZ2 LYS A 9 -1.881 14.259 -8.996 1.00 71.12 H new ATOM 0 HZ3 LYS A 9 -2.289 12.644 -9.322 1.00 71.12 H new ATOM 177 N ILE A 10 3.354 11.809 -10.904 1.00 23.22 N ATOM 178 CA ILE A 10 4.801 11.966 -10.827 1.00 43.14 C ATOM 179 C ILE A 10 5.454 11.712 -12.182 1.00 22.33 C ATOM 180 O ILE A 10 6.084 12.600 -12.755 1.00 73.04 O ATOM 181 CB ILE A 10 5.417 11.013 -9.786 1.00 61.11 C ATOM 182 CG1 ILE A 10 4.808 11.268 -8.406 1.00 74.40 C ATOM 183 CG2 ILE A 10 6.929 11.181 -9.743 1.00 35.32 C ATOM 184 CD1 ILE A 10 5.003 10.122 -7.438 1.00 62.32 C ATOM 0 H ILE A 10 2.979 11.061 -10.320 1.00 23.22 H new ATOM 0 HA ILE A 10 4.991 12.995 -10.522 1.00 43.14 H new ATOM 0 HB ILE A 10 5.193 9.987 -10.077 1.00 61.11 H new ATOM 0 HG12 ILE A 10 5.251 12.169 -7.983 1.00 74.40 H new ATOM 0 HG13 ILE A 10 3.741 11.460 -8.519 1.00 74.40 H new ATOM 0 HG21 ILE A 10 7.350 10.501 -9.003 1.00 35.32 H new ATOM 0 HG22 ILE A 10 7.348 10.955 -10.723 1.00 35.32 H new ATOM 0 HG23 ILE A 10 7.173 12.208 -9.472 1.00 35.32 H new ATOM 0 HD11 ILE A 10 4.546 10.373 -6.481 1.00 62.32 H new ATOM 0 HD12 ILE A 10 4.535 9.223 -7.839 1.00 62.32 H new ATOM 0 HD13 ILE A 10 6.069 9.943 -7.296 1.00 62.32 H new ATOM 196 N ALA A 11 5.298 10.493 -12.688 1.00 61.11 N ATOM 197 CA ALA A 11 5.869 10.122 -13.977 1.00 50.31 C ATOM 198 C ALA A 11 5.436 11.094 -15.069 1.00 54.32 C ATOM 199 O ALA A 11 6.264 11.609 -15.821 1.00 3.24 O ATOM 200 CB ALA A 11 5.468 8.701 -14.343 1.00 54.10 C ATOM 0 H ALA A 11 4.781 9.746 -12.225 1.00 61.11 H new ATOM 0 HA ALA A 11 6.955 10.171 -13.893 1.00 50.31 H new ATOM 0 HB1 ALA A 11 5.901 8.438 -15.308 1.00 54.10 H new ATOM 0 HB2 ALA A 11 5.833 8.012 -13.581 1.00 54.10 H new ATOM 0 HB3 ALA A 11 4.382 8.633 -14.403 1.00 54.10 H new ATOM 206 N HIS A 12 4.132 11.341 -15.153 1.00 20.25 N ATOM 207 CA HIS A 12 3.589 12.252 -16.154 1.00 33.32 C ATOM 208 C HIS A 12 4.257 13.620 -16.063 1.00 15.44 C ATOM 209 O HIS A 12 4.821 14.113 -17.039 1.00 73.32 O ATOM 210 CB HIS A 12 2.077 12.396 -15.976 1.00 30.12 C ATOM 211 CG HIS A 12 1.317 12.372 -17.266 1.00 71.21 C ATOM 212 ND1 HIS A 12 -0.038 12.127 -17.337 1.00 32.31 N ATOM 213 CD2 HIS A 12 1.730 12.566 -18.541 1.00 33.44 C ATOM 214 CE1 HIS A 12 -0.426 12.169 -18.599 1.00 43.11 C ATOM 215 NE2 HIS A 12 0.628 12.434 -19.350 1.00 2.31 N ATOM 0 H HIS A 12 3.432 10.923 -14.540 1.00 20.25 H new ATOM 0 HA HIS A 12 3.793 11.833 -17.139 1.00 33.32 H new ATOM 0 HB2 HIS A 12 1.716 11.590 -15.336 1.00 30.12 H new ATOM 0 HB3 HIS A 12 1.868 13.332 -15.458 1.00 30.12 H new ATOM 0 HD2 HIS A 12 2.738 12.784 -18.862 1.00 33.44 H new ATOM 0 HE1 HIS A 12 -1.433 12.013 -18.956 1.00 43.11 H new ATOM 0 HE2 HIS A 12 0.624 12.526 -20.366 1.00 2.31 H new ATOM 223 N ALA A 13 4.187 14.230 -14.884 1.00 25.35 N ATOM 224 CA ALA A 13 4.786 15.541 -14.665 1.00 22.52 C ATOM 225 C ALA A 13 6.244 15.560 -15.113 1.00 54.01 C ATOM 226 O ALA A 13 6.704 16.527 -15.721 1.00 72.52 O ATOM 227 CB ALA A 13 4.678 15.932 -13.199 1.00 13.44 C ATOM 0 H ALA A 13 3.721 13.837 -14.066 1.00 25.35 H new ATOM 0 HA ALA A 13 4.239 16.268 -15.265 1.00 22.52 H new ATOM 0 HB1 ALA A 13 5.129 16.913 -13.050 1.00 13.44 H new ATOM 0 HB2 ALA A 13 3.628 15.968 -12.908 1.00 13.44 H new ATOM 0 HB3 ALA A 13 5.199 15.196 -12.587 1.00 13.44 H new ATOM 233 N VAL A 14 6.966 14.487 -14.808 1.00 62.34 N ATOM 234 CA VAL A 14 8.372 14.381 -15.180 1.00 71.54 C ATOM 235 C VAL A 14 8.529 14.187 -16.684 1.00 62.54 C ATOM 236 O VAL A 14 9.523 14.610 -17.276 1.00 33.41 O ATOM 237 CB VAL A 14 9.060 13.213 -14.449 1.00 34.34 C ATOM 238 CG1 VAL A 14 10.504 13.073 -14.904 1.00 40.13 C ATOM 239 CG2 VAL A 14 8.984 13.410 -12.942 1.00 51.11 C ATOM 0 H VAL A 14 6.601 13.679 -14.304 1.00 62.34 H new ATOM 0 HA VAL A 14 8.849 15.316 -14.885 1.00 71.54 H new ATOM 0 HB VAL A 14 8.535 12.291 -14.700 1.00 34.34 H new ATOM 0 HG11 VAL A 14 10.973 12.243 -14.376 1.00 40.13 H new ATOM 0 HG12 VAL A 14 10.531 12.882 -15.977 1.00 40.13 H new ATOM 0 HG13 VAL A 14 11.045 13.994 -14.686 1.00 40.13 H new ATOM 0 HG21 VAL A 14 9.475 12.576 -12.441 1.00 51.11 H new ATOM 0 HG22 VAL A 14 9.483 14.340 -12.671 1.00 51.11 H new ATOM 0 HG23 VAL A 14 7.940 13.455 -12.633 1.00 51.11 H new ATOM 249 N LYS A 15 7.542 13.544 -17.299 1.00 12.11 N ATOM 250 CA LYS A 15 7.568 13.294 -18.735 1.00 51.52 C ATOM 251 C LYS A 15 7.141 14.536 -19.511 1.00 51.41 C ATOM 252 O LYS A 15 7.349 14.627 -20.721 1.00 43.51 O ATOM 253 CB LYS A 15 6.651 12.120 -19.086 1.00 41.54 C ATOM 254 CG LYS A 15 7.173 10.777 -18.607 1.00 34.10 C ATOM 255 CD LYS A 15 6.085 9.717 -18.628 1.00 75.43 C ATOM 256 CE LYS A 15 5.784 9.255 -20.046 1.00 14.10 C ATOM 257 NZ LYS A 15 5.281 7.854 -20.078 1.00 62.33 N ATOM 0 H LYS A 15 6.713 13.186 -16.824 1.00 12.11 H new ATOM 0 HA LYS A 15 8.591 13.045 -19.017 1.00 51.52 H new ATOM 0 HB2 LYS A 15 5.668 12.295 -18.650 1.00 41.54 H new ATOM 0 HB3 LYS A 15 6.518 12.084 -20.167 1.00 41.54 H new ATOM 0 HG2 LYS A 15 8.002 10.461 -19.240 1.00 34.10 H new ATOM 0 HG3 LYS A 15 7.565 10.878 -17.595 1.00 34.10 H new ATOM 0 HD2 LYS A 15 6.395 8.864 -18.024 1.00 75.43 H new ATOM 0 HD3 LYS A 15 5.178 10.116 -18.174 1.00 75.43 H new ATOM 0 HE2 LYS A 15 5.043 9.917 -20.494 1.00 14.10 H new ATOM 0 HE3 LYS A 15 6.687 9.331 -20.652 1.00 14.10 H new ATOM 0 HZ1 LYS A 15 5.088 7.577 -21.062 1.00 62.33 H new ATOM 0 HZ2 LYS A 15 5.998 7.218 -19.674 1.00 62.33 H new ATOM 0 HZ3 LYS A 15 4.405 7.787 -19.521 1.00 62.33 H new ATOM 271 N LYS A 16 6.543 15.492 -18.807 1.00 64.12 N ATOM 272 CA LYS A 16 6.089 16.730 -19.428 1.00 43.34 C ATOM 273 C LYS A 16 7.069 17.867 -19.156 1.00 2.04 C ATOM 274 O LYS A 16 7.387 18.653 -20.048 1.00 64.15 O ATOM 275 CB LYS A 16 4.699 17.105 -18.910 1.00 3.53 C ATOM 276 CG LYS A 16 4.167 18.407 -19.483 1.00 41.41 C ATOM 277 CD LYS A 16 2.963 18.909 -18.703 1.00 44.32 C ATOM 278 CE LYS A 16 1.815 17.913 -18.748 1.00 61.03 C ATOM 279 NZ LYS A 16 0.493 18.584 -18.608 1.00 71.30 N ATOM 0 H LYS A 16 6.362 15.432 -17.805 1.00 64.12 H new ATOM 0 HA LYS A 16 6.037 16.569 -20.505 1.00 43.34 H new ATOM 0 HB2 LYS A 16 4.002 16.301 -19.149 1.00 3.53 H new ATOM 0 HB3 LYS A 16 4.734 17.184 -17.823 1.00 3.53 H new ATOM 0 HG2 LYS A 16 4.953 19.162 -19.465 1.00 41.41 H new ATOM 0 HG3 LYS A 16 3.890 18.260 -20.527 1.00 41.41 H new ATOM 0 HD2 LYS A 16 3.249 19.090 -17.667 1.00 44.32 H new ATOM 0 HD3 LYS A 16 2.634 19.864 -19.114 1.00 44.32 H new ATOM 0 HE2 LYS A 16 1.846 17.365 -19.690 1.00 61.03 H new ATOM 0 HE3 LYS A 16 1.937 17.181 -17.949 1.00 61.03 H new ATOM 0 HZ1 LYS A 16 -0.264 17.871 -18.644 1.00 71.30 H new ATOM 0 HZ2 LYS A 16 0.453 19.086 -17.698 1.00 71.30 H new ATOM 0 HZ3 LYS A 16 0.365 19.264 -19.384 1.00 71.30 H new ATOM 293 N TYR A 17 7.545 17.947 -17.918 1.00 40.41 N ATOM 294 CA TYR A 17 8.488 18.989 -17.528 1.00 62.30 C ATOM 295 C TYR A 17 9.854 18.753 -18.165 1.00 24.54 C ATOM 296 O TYR A 17 10.362 19.596 -18.903 1.00 22.42 O ATOM 297 CB TYR A 17 8.624 19.038 -16.005 1.00 44.33 C ATOM 298 CG TYR A 17 7.696 20.034 -15.346 1.00 62.45 C ATOM 299 CD1 TYR A 17 6.406 19.672 -14.980 1.00 14.03 C ATOM 300 CD2 TYR A 17 8.109 21.335 -15.092 1.00 0.53 C ATOM 301 CE1 TYR A 17 5.554 20.578 -14.378 1.00 54.11 C ATOM 302 CE2 TYR A 17 7.264 22.248 -14.489 1.00 65.32 C ATOM 303 CZ TYR A 17 5.988 21.864 -14.135 1.00 11.44 C ATOM 304 OH TYR A 17 5.143 22.771 -13.536 1.00 21.44 O ATOM 0 H TYR A 17 7.294 17.303 -17.168 1.00 40.41 H new ATOM 0 HA TYR A 17 8.102 19.945 -17.883 1.00 62.30 H new ATOM 0 HB2 TYR A 17 8.426 18.046 -15.599 1.00 44.33 H new ATOM 0 HB3 TYR A 17 9.653 19.288 -15.748 1.00 44.33 H new ATOM 0 HD1 TYR A 17 6.063 18.665 -15.169 1.00 14.03 H new ATOM 0 HD2 TYR A 17 9.107 21.639 -15.370 1.00 0.53 H new ATOM 0 HE1 TYR A 17 4.554 20.281 -14.099 1.00 54.11 H new ATOM 0 HE2 TYR A 17 7.601 23.256 -14.296 1.00 65.32 H new ATOM 0 HH TYR A 17 5.603 23.630 -13.436 1.00 21.44 H new ATOM 314 N GLY A 18 10.444 17.597 -17.873 1.00 5.23 N ATOM 315 CA GLY A 18 11.746 17.269 -18.424 1.00 60.11 C ATOM 316 C GLY A 18 11.647 16.477 -19.713 1.00 34.12 C ATOM 317 O GLY A 18 12.656 16.018 -20.246 1.00 65.14 O ATOM 0 H GLY A 18 10.043 16.883 -17.265 1.00 5.23 H new ATOM 0 HA2 GLY A 18 12.301 18.189 -18.608 1.00 60.11 H new ATOM 0 HA3 GLY A 18 12.313 16.695 -17.691 1.00 60.11 H new