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+ -130:sc= -0.0156 (180deg=-1.03) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) 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 0.846 3.080 -5.074 1.00 74.24 N ATOM 36 CA LEU A 3 1.492 4.157 -5.816 1.00 22.01 C ATOM 37 C LEU A 3 0.957 4.233 -7.242 1.00 44.54 C ATOM 38 O LEU A 3 1.646 4.702 -8.149 1.00 75.25 O ATOM 39 CB LEU A 3 3.008 3.950 -5.838 1.00 34.44 C ATOM 40 CG LEU A 3 3.511 2.766 -6.665 1.00 4.51 C ATOM 41 CD1 LEU A 3 4.881 3.070 -7.251 1.00 64.12 C ATOM 42 CD2 LEU A 3 3.560 1.504 -5.816 1.00 41.41 C ATOM 0 HA LEU A 3 1.267 5.097 -5.313 1.00 22.01 H new ATOM 0 HB2 LEU A 3 3.473 4.859 -6.220 1.00 34.44 H new ATOM 0 HB3 LEU A 3 3.352 3.823 -4.812 1.00 34.44 H new ATOM 0 HG LEU A 3 2.815 2.599 -7.487 1.00 4.51 H new ATOM 0 HD11 LEU A 3 5.224 2.217 -7.836 1.00 64.12 H new ATOM 0 HD12 LEU A 3 4.815 3.948 -7.893 1.00 64.12 H new ATOM 0 HD13 LEU A 3 5.587 3.263 -6.444 1.00 64.12 H new ATOM 0 HD21 LEU A 3 3.920 0.672 -6.421 1.00 41.41 H new ATOM 0 HD22 LEU A 3 4.234 1.658 -4.973 1.00 41.41 H new ATOM 0 HD23 LEU A 3 2.561 1.276 -5.444 1.00 41.41 H new ATOM 54 N ARG A 4 -0.274 3.772 -7.433 1.00 14.35 N ATOM 55 CA ARG A 4 -0.902 3.789 -8.748 1.00 41.54 C ATOM 56 C ARG A 4 -1.398 5.190 -9.096 1.00 1.01 C ATOM 57 O ARG A 4 -1.331 5.614 -10.250 1.00 14.23 O ATOM 58 CB ARG A 4 -2.066 2.798 -8.795 1.00 14.55 C ATOM 59 CG ARG A 4 -1.683 1.433 -9.340 1.00 63.25 C ATOM 60 CD ARG A 4 -0.566 0.801 -8.525 1.00 64.30 C ATOM 61 NE ARG A 4 -0.458 -0.636 -8.765 1.00 13.10 N ATOM 62 CZ ARG A 4 -1.336 -1.524 -8.312 1.00 23.23 C ATOM 63 NH1 ARG A 4 -2.380 -1.125 -7.599 1.00 30.32 N ATOM 64 NH2 ARG A 4 -1.170 -2.815 -8.572 1.00 3.23 N ATOM 0 H ARG A 4 -0.857 3.382 -6.693 1.00 14.35 H new ATOM 0 HA ARG A 4 -0.153 3.494 -9.483 1.00 41.54 H new ATOM 0 HB2 ARG A 4 -2.470 2.678 -7.790 1.00 14.55 H new ATOM 0 HB3 ARG A 4 -2.862 3.215 -9.411 1.00 14.55 H new ATOM 0 HG2 ARG A 4 -2.555 0.779 -9.332 1.00 63.25 H new ATOM 0 HG3 ARG A 4 -1.367 1.530 -10.379 1.00 63.25 H new ATOM 0 HD2 ARG A 4 0.380 1.282 -8.773 1.00 64.30 H new ATOM 0 HD3 ARG A 4 -0.746 0.979 -7.465 1.00 64.30 H new ATOM 0 HE ARG A 4 0.334 -0.976 -9.310 1.00 13.10 H new ATOM 0 HH11 ARG A 4 -2.511 -0.134 -7.397 1.00 30.32 H new ATOM 0 HH12 ARG A 4 -3.052 -1.809 -7.253 1.00 30.32 H new ATOM 0 HH21 ARG A 4 -0.368 -3.126 -9.120 1.00 3.23 H new ATOM 0 HH22 ARG A 4 -1.845 -3.496 -8.224 1.00 3.23 H new ATOM 78 N ARG A 5 -1.895 5.903 -8.090 1.00 72.43 N ATOM 79 CA ARG A 5 -2.404 7.254 -8.290 1.00 1.21 C ATOM 80 C ARG A 5 -1.305 8.288 -8.062 1.00 61.10 C ATOM 81 O ARG A 5 -1.319 9.366 -8.657 1.00 43.15 O ATOM 82 CB ARG A 5 -3.577 7.525 -7.346 1.00 71.12 C ATOM 83 CG ARG A 5 -3.263 7.240 -5.887 1.00 1.34 C ATOM 84 CD ARG A 5 -4.165 8.036 -4.957 1.00 15.30 C ATOM 85 NE ARG A 5 -5.498 7.448 -4.852 1.00 11.12 N ATOM 86 CZ ARG A 5 -6.493 8.000 -4.167 1.00 11.33 C ATOM 87 NH1 ARG A 5 -6.307 9.148 -3.530 1.00 0.22 N ATOM 88 NH2 ARG A 5 -7.678 7.404 -4.118 1.00 43.40 N ATOM 0 H ARG A 5 -1.956 5.567 -7.129 1.00 72.43 H new ATOM 0 HA ARG A 5 -2.749 7.336 -9.321 1.00 1.21 H new ATOM 0 HB2 ARG A 5 -3.880 8.567 -7.447 1.00 71.12 H new ATOM 0 HB3 ARG A 5 -4.427 6.915 -7.652 1.00 71.12 H new ATOM 0 HG2 ARG A 5 -3.384 6.175 -5.689 1.00 1.34 H new ATOM 0 HG3 ARG A 5 -2.221 7.486 -5.683 1.00 1.34 H new ATOM 0 HD2 ARG A 5 -3.712 8.086 -3.967 1.00 15.30 H new ATOM 0 HD3 ARG A 5 -4.248 9.060 -5.321 1.00 15.30 H new ATOM 0 HE ARG A 5 -5.674 6.565 -5.331 1.00 11.12 H new ATOM 0 HH11 ARG A 5 -5.398 9.609 -3.565 1.00 0.22 H new ATOM 0 HH12 ARG A 5 -7.073 9.570 -3.005 1.00 0.22 H new ATOM 0 HH21 ARG A 5 -7.825 6.521 -4.607 1.00 43.40 H new ATOM 0 HH22 ARG A 5 -8.441 7.829 -3.592 1.00 43.40 H new ATOM 102 N LEU A 6 -0.355 7.952 -7.197 1.00 4.34 N ATOM 103 CA LEU A 6 0.752 8.851 -6.889 1.00 44.31 C ATOM 104 C LEU A 6 1.760 8.886 -8.034 1.00 31.22 C ATOM 105 O LEU A 6 2.040 9.944 -8.595 1.00 43.33 O ATOM 106 CB LEU A 6 1.446 8.415 -5.597 1.00 53.12 C ATOM 107 CG LEU A 6 2.583 9.313 -5.109 1.00 51.44 C ATOM 108 CD1 LEU A 6 2.120 10.760 -5.021 1.00 64.53 C ATOM 109 CD2 LEU A 6 3.100 8.834 -3.761 1.00 64.01 C ATOM 0 H LEU A 6 -0.329 7.064 -6.696 1.00 4.34 H new ATOM 0 HA LEU A 6 0.346 9.854 -6.755 1.00 44.31 H new ATOM 0 HB2 LEU A 6 0.696 8.352 -4.809 1.00 53.12 H new ATOM 0 HB3 LEU A 6 1.841 7.409 -5.742 1.00 53.12 H new ATOM 0 HG LEU A 6 3.399 9.257 -5.829 1.00 51.44 H new ATOM 0 HD11 LEU A 6 2.942 11.385 -4.672 1.00 64.53 H new ATOM 0 HD12 LEU A 6 1.799 11.100 -6.006 1.00 64.53 H new ATOM 0 HD13 LEU A 6 1.287 10.834 -4.322 1.00 64.53 H new ATOM 0 HD21 LEU A 6 3.909 9.485 -3.429 1.00 64.01 H new ATOM 0 HD22 LEU A 6 2.291 8.860 -3.031 1.00 64.01 H new ATOM 0 HD23 LEU A 6 3.471 7.813 -3.855 1.00 64.01 H new ATOM 121 N ALA A 7 2.299 7.720 -8.376 1.00 5.34 N ATOM 122 CA ALA A 7 3.272 7.616 -9.456 1.00 43.51 C ATOM 123 C ALA A 7 2.713 8.186 -10.755 1.00 75.44 C ATOM 124 O ALA A 7 3.464 8.616 -11.630 1.00 62.44 O ATOM 125 CB ALA A 7 3.693 6.167 -9.650 1.00 53.23 C ATOM 0 H ALA A 7 2.078 6.834 -7.921 1.00 5.34 H new ATOM 0 HA ALA A 7 4.148 8.203 -9.180 1.00 43.51 H new ATOM 0 HB1 ALA A 7 4.420 6.105 -10.460 1.00 53.23 H new ATOM 0 HB2 ALA A 7 4.142 5.792 -8.730 1.00 53.23 H new ATOM 0 HB3 ALA A 7 2.819 5.565 -9.899 1.00 53.23 H new ATOM 131 N ARG A 8 1.389 8.184 -10.875 1.00 11.23 N ATOM 132 CA ARG A 8 0.729 8.699 -12.069 1.00 31.24 C ATOM 133 C ARG A 8 1.142 10.143 -12.339 1.00 21.44 C ATOM 134 O ARG A 8 1.713 10.451 -13.385 1.00 1.43 O ATOM 135 CB ARG A 8 -0.791 8.612 -11.915 1.00 4.24 C ATOM 136 CG ARG A 8 -1.556 9.264 -13.054 1.00 54.31 C ATOM 137 CD ARG A 8 -3.059 9.119 -12.871 1.00 21.32 C ATOM 138 NE ARG A 8 -3.808 9.856 -13.885 1.00 11.24 N ATOM 139 CZ ARG A 8 -5.123 9.756 -14.045 1.00 21.42 C ATOM 140 NH1 ARG A 8 -5.830 8.953 -13.261 1.00 51.05 N ATOM 141 NH2 ARG A 8 -5.733 10.459 -14.990 1.00 10.31 N ATOM 0 H ARG A 8 0.753 7.832 -10.160 1.00 11.23 H new ATOM 0 HA ARG A 8 1.037 8.087 -12.917 1.00 31.24 H new ATOM 0 HB2 ARG A 8 -1.081 7.564 -11.847 1.00 4.24 H new ATOM 0 HB3 ARG A 8 -1.080 9.085 -10.976 1.00 4.24 H new ATOM 0 HG2 ARG A 8 -1.296 10.321 -13.111 1.00 54.31 H new ATOM 0 HG3 ARG A 8 -1.258 8.811 -14.000 1.00 54.31 H new ATOM 0 HD2 ARG A 8 -3.329 8.064 -12.916 1.00 21.32 H new ATOM 0 HD3 ARG A 8 -3.340 9.478 -11.881 1.00 21.32 H new ATOM 0 HE ARG A 8 -3.293 10.482 -14.504 1.00 11.24 H new ATOM 0 HH11 ARG A 8 -5.364 8.411 -12.533 1.00 51.05 H new ATOM 0 HH12 ARG A 8 -6.840 8.878 -13.386 1.00 51.05 H new ATOM 0 HH21 ARG A 8 -5.192 11.077 -15.595 1.00 10.31 H new ATOM 0 HH22 ARG A 8 -6.743 10.381 -15.112 1.00 10.31 H new ATOM 155 N LYS A 9 0.849 11.024 -11.388 1.00 61.13 N ATOM 156 CA LYS A 9 1.190 12.435 -11.522 1.00 0.33 C ATOM 157 C LYS A 9 2.701 12.624 -11.607 1.00 2.40 C ATOM 158 O LYS A 9 3.189 13.470 -12.358 1.00 13.15 O ATOM 159 CB LYS A 9 0.632 13.230 -10.339 1.00 31.11 C ATOM 160 CG LYS A 9 1.005 12.649 -8.986 1.00 10.32 C ATOM 161 CD LYS A 9 0.524 13.534 -7.848 1.00 21.23 C ATOM 162 CE LYS A 9 -0.928 13.249 -7.495 1.00 62.54 C ATOM 163 NZ LYS A 9 -1.867 14.078 -8.300 1.00 11.01 N ATOM 0 H LYS A 9 0.376 10.785 -10.516 1.00 61.13 H new ATOM 0 HA LYS A 9 0.743 12.805 -12.445 1.00 0.33 H new ATOM 0 HB2 LYS A 9 0.996 14.256 -10.397 1.00 31.11 H new ATOM 0 HB3 LYS A 9 -0.454 13.272 -10.420 1.00 31.11 H new ATOM 0 HG2 LYS A 9 0.570 11.655 -8.884 1.00 10.32 H new ATOM 0 HG3 LYS A 9 2.087 12.532 -8.925 1.00 10.32 H new ATOM 0 HD2 LYS A 9 1.151 13.373 -6.971 1.00 21.23 H new ATOM 0 HD3 LYS A 9 0.632 14.581 -8.130 1.00 21.23 H new ATOM 0 HE2 LYS A 9 -1.142 12.193 -7.661 1.00 62.54 H new ATOM 0 HE3 LYS A 9 -1.089 13.444 -6.435 1.00 62.54 H new ATOM 0 HZ1 LYS A 9 -2.552 14.539 -7.668 1.00 11.01 H new ATOM 0 HZ2 LYS A 9 -1.332 14.803 -8.819 1.00 11.01 H new ATOM 0 HZ3 LYS A 9 -2.374 13.471 -8.976 1.00 11.01 H new ATOM 177 N ILE A 10 3.437 11.831 -10.835 1.00 55.40 N ATOM 178 CA ILE A 10 4.892 11.911 -10.826 1.00 70.42 C ATOM 179 C ILE A 10 5.465 11.657 -12.216 1.00 72.14 C ATOM 180 O ILE A 10 6.123 12.521 -12.795 1.00 14.10 O ATOM 181 CB ILE A 10 5.505 10.900 -9.839 1.00 13.15 C ATOM 182 CG1 ILE A 10 4.976 11.151 -8.425 1.00 21.12 C ATOM 183 CG2 ILE A 10 7.023 10.988 -9.865 1.00 63.53 C ATOM 184 CD1 ILE A 10 5.266 10.021 -7.462 1.00 21.11 C ATOM 0 H ILE A 10 3.049 11.126 -10.208 1.00 55.40 H new ATOM 0 HA ILE A 10 5.150 12.921 -10.507 1.00 70.42 H new ATOM 0 HB ILE A 10 5.214 9.895 -10.143 1.00 13.15 H new ATOM 0 HG12 ILE A 10 5.418 12.069 -8.038 1.00 21.12 H new ATOM 0 HG13 ILE A 10 3.899 11.310 -8.472 1.00 21.12 H new ATOM 0 HG21 ILE A 10 7.441 10.267 -9.162 1.00 63.53 H new ATOM 0 HG22 ILE A 10 7.383 10.766 -10.870 1.00 63.53 H new ATOM 0 HG23 ILE A 10 7.334 11.994 -9.582 1.00 63.53 H new ATOM 0 HD11 ILE A 10 4.863 10.267 -6.480 1.00 21.11 H new ATOM 0 HD12 ILE A 10 4.801 9.105 -7.826 1.00 21.11 H new ATOM 0 HD13 ILE A 10 6.344 9.876 -7.386 1.00 21.11 H new ATOM 196 N ALA A 11 5.208 10.466 -12.748 1.00 3.02 N ATOM 197 CA ALA A 11 5.695 10.100 -14.072 1.00 71.40 C ATOM 198 C ALA A 11 5.272 11.128 -15.116 1.00 63.50 C ATOM 199 O ALA A 11 6.096 11.615 -15.891 1.00 10.21 O ATOM 200 CB ALA A 11 5.190 8.716 -14.456 1.00 1.53 C ATOM 0 H ALA A 11 4.665 9.739 -12.282 1.00 3.02 H new ATOM 0 HA ALA A 11 6.784 10.081 -14.039 1.00 71.40 H new ATOM 0 HB1 ALA A 11 5.561 8.455 -15.447 1.00 1.53 H new ATOM 0 HB2 ALA A 11 5.547 7.984 -13.731 1.00 1.53 H new ATOM 0 HB3 ALA A 11 4.100 8.716 -14.465 1.00 1.53 H new ATOM 206 N HIS A 12 3.983 11.453 -15.132 1.00 24.40 N ATOM 207 CA HIS A 12 3.451 12.423 -16.082 1.00 5.31 C ATOM 208 C HIS A 12 4.204 13.747 -15.985 1.00 21.11 C ATOM 209 O HIS A 12 4.748 14.237 -16.974 1.00 70.53 O ATOM 210 CB HIS A 12 1.961 12.651 -15.830 1.00 12.24 C ATOM 211 CG HIS A 12 1.138 12.675 -17.081 1.00 44.11 C ATOM 212 ND1 HIS A 12 0.253 11.673 -17.419 1.00 44.24 N ATOM 213 CD2 HIS A 12 1.069 13.589 -18.077 1.00 71.45 C ATOM 214 CE1 HIS A 12 -0.324 11.969 -18.571 1.00 25.55 C ATOM 215 NE2 HIS A 12 0.154 13.126 -18.991 1.00 14.22 N ATOM 0 H HIS A 12 3.288 11.059 -14.498 1.00 24.40 H new ATOM 0 HA HIS A 12 3.584 12.022 -17.087 1.00 5.31 H new ATOM 0 HB2 HIS A 12 1.587 11.864 -15.174 1.00 12.24 H new ATOM 0 HB3 HIS A 12 1.831 13.595 -15.301 1.00 12.24 H new ATOM 0 HD2 HIS A 12 1.629 14.510 -18.141 1.00 71.45 H new ATOM 0 HE1 HIS A 12 -1.061 11.367 -19.082 1.00 25.55 H new ATOM 0 HE2 HIS A 12 -0.113 13.599 -19.854 1.00 14.22 H new ATOM 223 N ALA A 13 4.230 14.321 -14.787 1.00 20.04 N ATOM 224 CA ALA A 13 4.917 15.587 -14.561 1.00 34.34 C ATOM 225 C ALA A 13 6.349 15.535 -15.080 1.00 63.42 C ATOM 226 O ALA A 13 6.837 16.491 -15.683 1.00 20.12 O ATOM 227 CB ALA A 13 4.902 15.938 -13.080 1.00 64.12 C ATOM 0 H ALA A 13 3.783 13.930 -13.958 1.00 20.04 H new ATOM 0 HA ALA A 13 4.387 16.363 -15.113 1.00 34.34 H new ATOM 0 HB1 ALA A 13 5.418 16.885 -12.925 1.00 64.12 H new ATOM 0 HB2 ALA A 13 3.871 16.026 -12.737 1.00 64.12 H new ATOM 0 HB3 ALA A 13 5.406 15.154 -12.515 1.00 64.12 H new ATOM 233 N VAL A 14 7.020 14.412 -14.842 1.00 73.43 N ATOM 234 CA VAL A 14 8.397 14.235 -15.287 1.00 20.23 C ATOM 235 C VAL A 14 8.470 14.077 -16.801 1.00 52.54 C ATOM 236 O VAL A 14 9.464 14.445 -17.428 1.00 71.21 O ATOM 237 CB VAL A 14 9.048 13.007 -14.622 1.00 51.12 C ATOM 238 CG1 VAL A 14 10.456 12.794 -15.157 1.00 0.33 C ATOM 239 CG2 VAL A 14 9.061 13.165 -13.109 1.00 43.23 C ATOM 0 H VAL A 14 6.632 13.611 -14.343 1.00 73.43 H new ATOM 0 HA VAL A 14 8.942 15.131 -14.992 1.00 20.23 H new ATOM 0 HB VAL A 14 8.455 12.126 -14.867 1.00 51.12 H new ATOM 0 HG11 VAL A 14 10.900 11.922 -14.676 1.00 0.33 H new ATOM 0 HG12 VAL A 14 10.415 12.633 -16.234 1.00 0.33 H new ATOM 0 HG13 VAL A 14 11.063 13.674 -14.945 1.00 0.33 H new ATOM 0 HG21 VAL A 14 9.524 12.289 -12.656 1.00 43.23 H new ATOM 0 HG22 VAL A 14 9.630 14.056 -12.841 1.00 43.23 H new ATOM 0 HG23 VAL A 14 8.038 13.264 -12.745 1.00 43.23 H new ATOM 249 N LYS A 15 7.410 13.529 -17.385 1.00 53.23 N ATOM 250 CA LYS A 15 7.351 13.324 -18.828 1.00 13.04 C ATOM 251 C LYS A 15 7.023 14.627 -19.550 1.00 12.04 C ATOM 252 O LYS A 15 7.235 14.751 -20.756 1.00 74.22 O ATOM 253 CB LYS A 15 6.304 12.261 -19.170 1.00 12.50 C ATOM 254 CG LYS A 15 6.678 10.866 -18.702 1.00 30.15 C ATOM 255 CD LYS A 15 5.446 10.006 -18.472 1.00 4.04 C ATOM 256 CE LYS A 15 4.917 9.430 -19.776 1.00 43.22 C ATOM 257 NZ LYS A 15 3.572 8.815 -19.606 1.00 11.13 N ATOM 0 H LYS A 15 6.579 13.219 -16.881 1.00 53.23 H new ATOM 0 HA LYS A 15 8.330 12.981 -19.162 1.00 13.04 H new ATOM 0 HB2 LYS A 15 5.352 12.543 -18.720 1.00 12.50 H new ATOM 0 HB3 LYS A 15 6.154 12.245 -20.250 1.00 12.50 H new ATOM 0 HG2 LYS A 15 7.320 10.392 -19.444 1.00 30.15 H new ATOM 0 HG3 LYS A 15 7.254 10.933 -17.779 1.00 30.15 H new ATOM 0 HD2 LYS A 15 5.690 9.194 -17.787 1.00 4.04 H new ATOM 0 HD3 LYS A 15 4.669 10.602 -17.995 1.00 4.04 H new ATOM 0 HE2 LYS A 15 4.863 10.219 -20.526 1.00 43.22 H new ATOM 0 HE3 LYS A 15 5.614 8.681 -20.151 1.00 43.22 H new ATOM 0 HZ1 LYS A 15 3.247 8.434 -20.517 1.00 11.13 H new ATOM 0 HZ2 LYS A 15 3.628 8.045 -18.909 1.00 11.13 H new ATOM 0 HZ3 LYS A 15 2.900 9.536 -19.273 1.00 11.13 H new ATOM 271 N LYS A 16 6.506 15.598 -18.804 1.00 30.53 N ATOM 272 CA LYS A 16 6.151 16.893 -19.371 1.00 62.12 C ATOM 273 C LYS A 16 7.233 17.929 -19.082 1.00 21.53 C ATOM 274 O LYS A 16 7.723 18.600 -19.990 1.00 73.45 O ATOM 275 CB LYS A 16 4.810 17.370 -18.808 1.00 64.51 C ATOM 276 CG LYS A 16 4.296 18.643 -19.457 1.00 62.22 C ATOM 277 CD LYS A 16 2.800 18.808 -19.252 1.00 74.05 C ATOM 278 CE LYS A 16 2.368 20.254 -19.440 1.00 13.31 C ATOM 279 NZ LYS A 16 2.427 20.670 -20.869 1.00 12.14 N ATOM 0 H LYS A 16 6.324 15.512 -17.804 1.00 30.53 H new ATOM 0 HA LYS A 16 6.063 16.776 -20.451 1.00 62.12 H new ATOM 0 HB2 LYS A 16 4.069 16.581 -18.939 1.00 64.51 H new ATOM 0 HB3 LYS A 16 4.914 17.535 -17.736 1.00 64.51 H new ATOM 0 HG2 LYS A 16 4.819 19.503 -19.038 1.00 62.22 H new ATOM 0 HG3 LYS A 16 4.518 18.624 -20.524 1.00 62.22 H new ATOM 0 HD2 LYS A 16 2.263 18.172 -19.956 1.00 74.05 H new ATOM 0 HD3 LYS A 16 2.530 18.474 -18.250 1.00 74.05 H new ATOM 0 HE2 LYS A 16 1.352 20.381 -19.067 1.00 13.31 H new ATOM 0 HE3 LYS A 16 3.009 20.905 -18.846 1.00 13.31 H new ATOM 0 HZ1 LYS A 16 2.125 21.661 -20.955 1.00 12.14 H new ATOM 0 HZ2 LYS A 16 3.402 20.573 -21.219 1.00 12.14 H new ATOM 0 HZ3 LYS A 16 1.796 20.066 -21.433 1.00 12.14 H new ATOM 293 N TYR A 17 7.602 18.052 -17.812 1.00 5.12 N ATOM 294 CA TYR A 17 8.626 19.007 -17.403 1.00 20.41 C ATOM 295 C TYR A 17 9.909 18.806 -18.204 1.00 11.21 C ATOM 296 O TYR A 17 10.443 19.748 -18.789 1.00 33.31 O ATOM 297 CB TYR A 17 8.917 18.865 -15.908 1.00 65.31 C ATOM 298 CG TYR A 17 8.129 19.822 -15.044 1.00 13.32 C ATOM 299 CD1 TYR A 17 6.809 19.554 -14.702 1.00 53.32 C ATOM 300 CD2 TYR A 17 8.703 20.995 -14.570 1.00 13.44 C ATOM 301 CE1 TYR A 17 6.084 20.426 -13.913 1.00 52.54 C ATOM 302 CE2 TYR A 17 7.986 21.873 -13.779 1.00 72.51 C ATOM 303 CZ TYR A 17 6.677 21.584 -13.454 1.00 32.11 C ATOM 304 OH TYR A 17 5.959 22.456 -12.668 1.00 30.11 O ATOM 0 H TYR A 17 7.208 17.503 -17.048 1.00 5.12 H new ATOM 0 HA TYR A 17 8.250 20.011 -17.599 1.00 20.41 H new ATOM 0 HB2 TYR A 17 8.696 17.843 -15.599 1.00 65.31 H new ATOM 0 HB3 TYR A 17 9.981 19.026 -15.737 1.00 65.31 H new ATOM 0 HD1 TYR A 17 6.342 18.648 -15.059 1.00 53.32 H new ATOM 0 HD2 TYR A 17 9.727 21.225 -14.824 1.00 13.44 H new ATOM 0 HE1 TYR A 17 5.059 20.202 -13.657 1.00 52.54 H new ATOM 0 HE2 TYR A 17 8.448 22.780 -13.418 1.00 72.51 H new ATOM 0 HH TYR A 17 6.523 23.221 -12.429 1.00 30.11 H new ATOM 314 N GLY A 18 10.399 17.570 -18.226 1.00 15.14 N ATOM 315 CA GLY A 18 11.614 17.267 -18.957 1.00 63.55 C ATOM 316 C GLY A 18 11.338 16.814 -20.378 1.00 5.23 C ATOM 317 O GLY A 18 11.665 15.688 -20.752 1.00 43.10 O ATOM 0 H GLY A 18 9.975 16.773 -17.750 1.00 15.14 H new ATOM 0 HA2 GLY A 18 12.252 18.151 -18.978 1.00 63.55 H new ATOM 0 HA3 GLY A 18 12.166 16.488 -18.431 1.00 63.55 H new