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+ -121:sc= -0.0903 (180deg=-1.35!) USER MOD Single : A 12 HIS : no HD1:sc= -0.296 X(o=-0.3,f=-0.082) 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 0.264 3.277 -4.836 1.00 74.54 N ATOM 36 CA LEU A 3 0.948 4.420 -5.430 1.00 64.43 C ATOM 37 C LEU A 3 0.594 4.559 -6.907 1.00 43.23 C ATOM 38 O LEU A 3 1.377 5.090 -7.696 1.00 13.12 O ATOM 39 CB LEU A 3 2.462 4.272 -5.269 1.00 4.43 C ATOM 40 CG LEU A 3 2.973 4.125 -3.835 1.00 62.21 C ATOM 41 CD1 LEU A 3 4.439 3.720 -3.830 1.00 21.33 C ATOM 42 CD2 LEU A 3 2.773 5.420 -3.062 1.00 21.15 C ATOM 0 HA LEU A 3 0.619 5.320 -4.910 1.00 64.43 H new ATOM 0 HB2 LEU A 3 2.785 3.401 -5.840 1.00 4.43 H new ATOM 0 HB3 LEU A 3 2.942 5.142 -5.717 1.00 4.43 H new ATOM 0 HG LEU A 3 2.398 3.340 -3.344 1.00 62.21 H new ATOM 0 HD11 LEU A 3 4.785 3.620 -2.801 1.00 21.33 H new ATOM 0 HD12 LEU A 3 4.555 2.767 -4.346 1.00 21.33 H new ATOM 0 HD13 LEU A 3 5.029 4.482 -4.339 1.00 21.33 H new ATOM 0 HD21 LEU A 3 3.142 5.297 -2.044 1.00 21.15 H new ATOM 0 HD22 LEU A 3 3.321 6.225 -3.552 1.00 21.15 H new ATOM 0 HD23 LEU A 3 1.712 5.668 -3.036 1.00 21.15 H new ATOM 54 N ARG A 4 -0.590 4.081 -7.274 1.00 52.13 N ATOM 55 CA ARG A 4 -1.048 4.154 -8.656 1.00 74.45 C ATOM 56 C ARG A 4 -1.373 5.593 -9.047 1.00 20.51 C ATOM 57 O ARG A 4 -0.815 6.127 -10.005 1.00 50.03 O ATOM 58 CB ARG A 4 -2.281 3.270 -8.854 1.00 72.34 C ATOM 59 CG ARG A 4 -1.956 1.791 -8.986 1.00 24.12 C ATOM 60 CD ARG A 4 -1.627 1.171 -7.637 1.00 24.12 C ATOM 61 NE ARG A 4 -1.960 -0.250 -7.592 1.00 21.33 N ATOM 62 CZ ARG A 4 -3.204 -0.714 -7.613 1.00 74.33 C ATOM 63 NH1 ARG A 4 -4.228 0.126 -7.679 1.00 43.15 N ATOM 64 NH2 ARG A 4 -3.427 -2.022 -7.569 1.00 52.42 N ATOM 0 H ARG A 4 -1.250 3.639 -6.634 1.00 52.13 H new ATOM 0 HA ARG A 4 -0.244 3.794 -9.298 1.00 74.45 H new ATOM 0 HB2 ARG A 4 -2.957 3.411 -8.011 1.00 72.34 H new ATOM 0 HB3 ARG A 4 -2.813 3.598 -9.747 1.00 72.34 H new ATOM 0 HG2 ARG A 4 -2.804 1.269 -9.431 1.00 24.12 H new ATOM 0 HG3 ARG A 4 -1.111 1.662 -9.663 1.00 24.12 H new ATOM 0 HD2 ARG A 4 -0.565 1.301 -7.427 1.00 24.12 H new ATOM 0 HD3 ARG A 4 -2.173 1.696 -6.854 1.00 24.12 H new ATOM 0 HE ARG A 4 -1.195 -0.923 -7.542 1.00 21.33 H new ATOM 0 HH11 ARG A 4 -4.061 1.132 -7.714 1.00 43.15 H new ATOM 0 HH12 ARG A 4 -5.182 -0.234 -7.695 1.00 43.15 H new ATOM 0 HH21 ARG A 4 -2.642 -2.672 -7.519 1.00 52.42 H new ATOM 0 HH22 ARG A 4 -4.383 -2.377 -7.585 1.00 52.42 H new ATOM 78 N ARG A 5 -2.279 6.213 -8.298 1.00 42.33 N ATOM 79 CA ARG A 5 -2.679 7.589 -8.567 1.00 41.31 C ATOM 80 C ARG A 5 -1.534 8.555 -8.276 1.00 11.22 C ATOM 81 O ARG A 5 -1.427 9.613 -8.898 1.00 4.04 O ATOM 82 CB ARG A 5 -3.901 7.961 -7.725 1.00 41.23 C ATOM 83 CG ARG A 5 -3.719 7.700 -6.239 1.00 72.41 C ATOM 84 CD ARG A 5 -4.703 8.507 -5.407 1.00 34.30 C ATOM 85 NE ARG A 5 -5.649 7.651 -4.695 1.00 3.11 N ATOM 86 CZ ARG A 5 -6.731 7.124 -5.257 1.00 65.13 C ATOM 87 NH1 ARG A 5 -7.002 7.363 -6.533 1.00 11.22 N ATOM 88 NH2 ARG A 5 -7.543 6.355 -4.544 1.00 10.04 N ATOM 0 H ARG A 5 -2.750 5.785 -7.501 1.00 42.33 H new ATOM 0 HA ARG A 5 -2.937 7.666 -9.623 1.00 41.31 H new ATOM 0 HB2 ARG A 5 -4.127 9.017 -7.875 1.00 41.23 H new ATOM 0 HB3 ARG A 5 -4.763 7.397 -8.082 1.00 41.23 H new ATOM 0 HG2 ARG A 5 -3.855 6.638 -6.036 1.00 72.41 H new ATOM 0 HG3 ARG A 5 -2.700 7.953 -5.946 1.00 72.41 H new ATOM 0 HD2 ARG A 5 -4.155 9.118 -4.689 1.00 34.30 H new ATOM 0 HD3 ARG A 5 -5.250 9.191 -6.055 1.00 34.30 H new ATOM 0 HE ARG A 5 -5.469 7.447 -3.712 1.00 3.11 H new ATOM 0 HH11 ARG A 5 -6.379 7.953 -7.085 1.00 11.22 H new ATOM 0 HH12 ARG A 5 -7.833 6.957 -6.962 1.00 11.22 H new ATOM 0 HH21 ARG A 5 -7.337 6.168 -3.563 1.00 10.04 H new ATOM 0 HH22 ARG A 5 -8.374 5.951 -4.977 1.00 10.04 H new ATOM 102 N LEU A 6 -0.682 8.185 -7.327 1.00 23.23 N ATOM 103 CA LEU A 6 0.456 9.018 -6.952 1.00 15.30 C ATOM 104 C LEU A 6 1.538 8.977 -8.025 1.00 63.45 C ATOM 105 O LEU A 6 1.848 9.991 -8.649 1.00 15.51 O ATOM 106 CB LEU A 6 1.032 8.557 -5.612 1.00 74.11 C ATOM 107 CG LEU A 6 2.212 9.367 -5.075 1.00 21.53 C ATOM 108 CD1 LEU A 6 1.873 10.849 -5.045 1.00 24.22 C ATOM 109 CD2 LEU A 6 2.606 8.879 -3.688 1.00 15.43 C ATOM 0 H LEU A 6 -0.757 7.313 -6.803 1.00 23.23 H new ATOM 0 HA LEU A 6 0.106 10.046 -6.855 1.00 15.30 H new ATOM 0 HB2 LEU A 6 0.234 8.579 -4.870 1.00 74.11 H new ATOM 0 HB3 LEU A 6 1.346 7.518 -5.712 1.00 74.11 H new ATOM 0 HG LEU A 6 3.061 9.224 -5.744 1.00 21.53 H new ATOM 0 HD11 LEU A 6 2.725 11.409 -4.660 1.00 24.22 H new ATOM 0 HD12 LEU A 6 1.641 11.190 -6.054 1.00 24.22 H new ATOM 0 HD13 LEU A 6 1.010 11.012 -4.399 1.00 24.22 H new ATOM 0 HD21 LEU A 6 3.447 9.467 -3.321 1.00 15.43 H new ATOM 0 HD22 LEU A 6 1.761 8.992 -3.009 1.00 15.43 H new ATOM 0 HD23 LEU A 6 2.892 7.828 -3.740 1.00 15.43 H new ATOM 121 N ALA A 7 2.109 7.795 -8.237 1.00 5.31 N ATOM 122 CA ALA A 7 3.154 7.620 -9.238 1.00 4.30 C ATOM 123 C ALA A 7 2.692 8.110 -10.606 1.00 11.31 C ATOM 124 O ALA A 7 3.505 8.509 -11.440 1.00 55.32 O ATOM 125 CB ALA A 7 3.574 6.160 -9.313 1.00 25.23 C ATOM 0 H ALA A 7 1.865 6.945 -7.729 1.00 5.31 H new ATOM 0 HA ALA A 7 4.014 8.219 -8.938 1.00 4.30 H new ATOM 0 HB1 ALA A 7 4.355 6.044 -10.065 1.00 25.23 H new ATOM 0 HB2 ALA A 7 3.954 5.840 -8.343 1.00 25.23 H new ATOM 0 HB3 ALA A 7 2.714 5.548 -9.586 1.00 25.23 H new ATOM 131 N ARG A 8 1.382 8.077 -10.830 1.00 22.25 N ATOM 132 CA ARG A 8 0.812 8.516 -12.098 1.00 22.15 C ATOM 133 C ARG A 8 1.185 9.967 -12.388 1.00 31.23 C ATOM 134 O ARG A 8 1.869 10.259 -13.369 1.00 2.44 O ATOM 135 CB ARG A 8 -0.710 8.363 -12.077 1.00 2.41 C ATOM 136 CG ARG A 8 -1.401 8.990 -13.277 1.00 20.11 C ATOM 137 CD ARG A 8 -2.897 8.716 -13.264 1.00 63.20 C ATOM 138 NE ARG A 8 -3.500 9.034 -11.973 1.00 15.30 N ATOM 139 CZ ARG A 8 -3.840 10.264 -11.604 1.00 2.43 C ATOM 140 NH1 ARG A 8 -3.636 11.286 -12.424 1.00 0.13 N ATOM 141 NH2 ARG A 8 -4.385 10.474 -10.412 1.00 42.22 N ATOM 0 H ARG A 8 0.696 7.751 -10.150 1.00 22.25 H new ATOM 0 HA ARG A 8 1.222 7.889 -12.889 1.00 22.15 H new ATOM 0 HB2 ARG A 8 -0.960 7.303 -12.037 1.00 2.41 H new ATOM 0 HB3 ARG A 8 -1.100 8.817 -11.166 1.00 2.41 H new ATOM 0 HG2 ARG A 8 -1.227 10.066 -13.277 1.00 20.11 H new ATOM 0 HG3 ARG A 8 -0.966 8.596 -14.196 1.00 20.11 H new ATOM 0 HD2 ARG A 8 -3.380 9.304 -14.044 1.00 63.20 H new ATOM 0 HD3 ARG A 8 -3.075 7.667 -13.499 1.00 63.20 H new ATOM 0 HE ARG A 8 -3.669 8.270 -11.319 1.00 15.30 H new ATOM 0 HH11 ARG A 8 -3.217 11.129 -13.341 1.00 0.13 H new ATOM 0 HH12 ARG A 8 -3.898 12.229 -12.138 1.00 0.13 H new ATOM 0 HH21 ARG A 8 -4.543 9.691 -9.778 1.00 42.22 H new ATOM 0 HH22 ARG A 8 -4.646 11.419 -10.130 1.00 42.22 H new ATOM 155 N LYS A 9 0.730 10.872 -11.529 1.00 13.45 N ATOM 156 CA LYS A 9 1.015 12.293 -11.691 1.00 11.03 C ATOM 157 C LYS A 9 2.518 12.550 -11.684 1.00 44.44 C ATOM 158 O LYS A 9 3.019 13.376 -12.449 1.00 22.23 O ATOM 159 CB LYS A 9 0.344 13.099 -10.576 1.00 41.44 C ATOM 160 CG LYS A 9 0.640 12.574 -9.182 1.00 70.45 C ATOM 161 CD LYS A 9 0.016 13.452 -8.111 1.00 42.10 C ATOM 162 CE LYS A 9 -1.464 13.151 -7.936 1.00 33.04 C ATOM 163 NZ LYS A 9 -2.310 13.979 -8.839 1.00 43.52 N ATOM 0 H LYS A 9 0.162 10.647 -10.712 1.00 13.45 H new ATOM 0 HA LYS A 9 0.614 12.611 -12.653 1.00 11.03 H new ATOM 0 HB2 LYS A 9 0.672 14.136 -10.641 1.00 41.44 H new ATOM 0 HB3 LYS A 9 -0.734 13.095 -10.735 1.00 41.44 H new ATOM 0 HG2 LYS A 9 0.260 11.557 -9.087 1.00 70.45 H new ATOM 0 HG3 LYS A 9 1.719 12.526 -9.032 1.00 70.45 H new ATOM 0 HD2 LYS A 9 0.534 13.297 -7.165 1.00 42.10 H new ATOM 0 HD3 LYS A 9 0.146 14.501 -8.378 1.00 42.10 H new ATOM 0 HE2 LYS A 9 -1.646 12.095 -8.136 1.00 33.04 H new ATOM 0 HE3 LYS A 9 -1.752 13.334 -6.901 1.00 33.04 H new ATOM 0 HZ1 LYS A 9 -2.972 14.545 -8.271 1.00 43.52 H new ATOM 0 HZ2 LYS A 9 -1.704 14.613 -9.398 1.00 43.52 H new ATOM 0 HZ3 LYS A 9 -2.846 13.358 -9.479 1.00 43.52 H new ATOM 177 N ILE A 10 3.232 11.838 -10.819 1.00 43.22 N ATOM 178 CA ILE A 10 4.678 11.988 -10.717 1.00 5.45 C ATOM 179 C ILE A 10 5.361 11.659 -12.040 1.00 53.40 C ATOM 180 O ILE A 10 6.029 12.506 -12.633 1.00 20.23 O ATOM 181 CB ILE A 10 5.261 11.086 -9.613 1.00 63.32 C ATOM 182 CG1 ILE A 10 4.624 11.418 -8.262 1.00 71.14 C ATOM 183 CG2 ILE A 10 6.773 11.242 -9.544 1.00 40.14 C ATOM 184 CD1 ILE A 10 4.878 10.371 -7.201 1.00 11.04 C ATOM 0 H ILE A 10 2.833 11.152 -10.179 1.00 43.22 H new ATOM 0 HA ILE A 10 4.869 13.030 -10.462 1.00 5.45 H new ATOM 0 HB ILE A 10 5.033 10.048 -9.856 1.00 63.32 H new ATOM 0 HG12 ILE A 10 5.008 12.377 -7.914 1.00 71.14 H new ATOM 0 HG13 ILE A 10 3.549 11.535 -8.395 1.00 71.14 H new ATOM 0 HG21 ILE A 10 7.170 10.598 -8.759 1.00 40.14 H new ATOM 0 HG22 ILE A 10 7.212 10.960 -10.501 1.00 40.14 H new ATOM 0 HG23 ILE A 10 7.022 12.280 -9.322 1.00 40.14 H new ATOM 0 HD11 ILE A 10 4.397 10.672 -6.270 1.00 11.04 H new ATOM 0 HD12 ILE A 10 4.469 9.415 -7.528 1.00 11.04 H new ATOM 0 HD13 ILE A 10 5.951 10.270 -7.039 1.00 11.04 H new ATOM 196 N ALA A 11 5.186 10.424 -12.499 1.00 13.43 N ATOM 197 CA ALA A 11 5.781 9.984 -13.754 1.00 41.33 C ATOM 198 C ALA A 11 5.397 10.915 -14.900 1.00 21.22 C ATOM 199 O ALA A 11 6.256 11.381 -15.649 1.00 62.31 O ATOM 200 CB ALA A 11 5.358 8.557 -14.067 1.00 62.41 C ATOM 0 H ALA A 11 4.637 9.711 -12.020 1.00 13.43 H new ATOM 0 HA ALA A 11 6.865 10.014 -13.644 1.00 41.33 H new ATOM 0 HB1 ALA A 11 5.810 8.241 -15.007 1.00 62.41 H new ATOM 0 HB2 ALA A 11 5.688 7.896 -13.266 1.00 62.41 H new ATOM 0 HB3 ALA A 11 4.272 8.510 -14.152 1.00 62.41 H new ATOM 206 N HIS A 12 4.101 11.181 -15.031 1.00 4.33 N ATOM 207 CA HIS A 12 3.604 12.057 -16.086 1.00 32.30 C ATOM 208 C HIS A 12 4.292 13.417 -16.033 1.00 44.20 C ATOM 209 O HIS A 12 4.887 13.861 -17.015 1.00 3.14 O ATOM 210 CB HIS A 12 2.090 12.233 -15.960 1.00 63.11 C ATOM 211 CG HIS A 12 1.369 12.170 -17.271 1.00 72.51 C ATOM 212 ND1 HIS A 12 0.265 12.944 -17.561 1.00 64.11 N ATOM 213 CD2 HIS A 12 1.600 11.419 -18.373 1.00 70.14 C ATOM 214 CE1 HIS A 12 -0.152 12.671 -18.784 1.00 51.14 C ATOM 215 NE2 HIS A 12 0.641 11.749 -19.299 1.00 41.04 N ATOM 0 H HIS A 12 3.377 10.803 -14.420 1.00 4.33 H new ATOM 0 HA HIS A 12 3.830 11.593 -17.046 1.00 32.30 H new ATOM 0 HB2 HIS A 12 1.696 11.460 -15.301 1.00 63.11 H new ATOM 0 HB3 HIS A 12 1.882 13.192 -15.486 1.00 63.11 H new ATOM 0 HD2 HIS A 12 2.391 10.695 -18.500 1.00 70.14 H new ATOM 0 HE1 HIS A 12 -0.998 13.125 -19.279 1.00 51.14 H new ATOM 0 HE2 HIS A 12 0.555 11.347 -20.233 1.00 41.04 H new ATOM 223 N ALA A 13 4.206 14.074 -14.881 1.00 4.01 N ATOM 224 CA ALA A 13 4.822 15.383 -14.700 1.00 21.21 C ATOM 225 C ALA A 13 6.290 15.361 -15.114 1.00 14.21 C ATOM 226 O ALA A 13 6.780 16.296 -15.747 1.00 63.13 O ATOM 227 CB ALA A 13 4.686 15.834 -13.253 1.00 44.43 C ATOM 0 H ALA A 13 3.716 13.721 -14.059 1.00 4.01 H new ATOM 0 HA ALA A 13 4.302 16.094 -15.341 1.00 21.21 H new ATOM 0 HB1 ALA A 13 5.150 16.813 -13.132 1.00 44.43 H new ATOM 0 HB2 ALA A 13 3.630 15.898 -12.990 1.00 44.43 H new ATOM 0 HB3 ALA A 13 5.180 15.115 -12.600 1.00 44.43 H new ATOM 233 N VAL A 14 6.986 14.289 -14.751 1.00 62.45 N ATOM 234 CA VAL A 14 8.398 14.145 -15.086 1.00 1.23 C ATOM 235 C VAL A 14 8.587 13.891 -16.577 1.00 33.30 C ATOM 236 O VAL A 14 9.612 14.251 -17.155 1.00 64.30 O ATOM 237 CB VAL A 14 9.048 12.995 -14.294 1.00 5.55 C ATOM 238 CG1 VAL A 14 10.498 12.809 -14.716 1.00 73.40 C ATOM 239 CG2 VAL A 14 8.950 13.257 -12.798 1.00 71.22 C ATOM 0 H VAL A 14 6.595 13.507 -14.225 1.00 62.45 H new ATOM 0 HA VAL A 14 8.884 15.083 -14.816 1.00 1.23 H new ATOM 0 HB VAL A 14 8.509 12.074 -14.515 1.00 5.55 H new ATOM 0 HG11 VAL A 14 10.941 11.992 -14.146 1.00 73.40 H new ATOM 0 HG12 VAL A 14 10.540 12.574 -15.779 1.00 73.40 H new ATOM 0 HG13 VAL A 14 11.053 13.727 -14.525 1.00 73.40 H new ATOM 0 HG21 VAL A 14 9.414 12.435 -12.253 1.00 71.22 H new ATOM 0 HG22 VAL A 14 9.464 14.188 -12.557 1.00 71.22 H new ATOM 0 HG23 VAL A 14 7.902 13.337 -12.510 1.00 71.22 H new ATOM 249 N LYS A 15 7.590 13.268 -17.196 1.00 34.31 N ATOM 250 CA LYS A 15 7.643 12.965 -18.621 1.00 50.53 C ATOM 251 C LYS A 15 7.312 14.201 -19.452 1.00 45.22 C ATOM 252 O LYS A 15 7.609 14.257 -20.646 1.00 1.21 O ATOM 253 CB LYS A 15 6.670 11.834 -18.961 1.00 14.44 C ATOM 254 CG LYS A 15 7.046 10.501 -18.338 1.00 70.13 C ATOM 255 CD LYS A 15 5.819 9.648 -18.062 1.00 51.40 C ATOM 256 CE LYS A 15 6.203 8.241 -17.631 1.00 44.22 C ATOM 257 NZ LYS A 15 5.018 7.345 -17.542 1.00 74.25 N ATOM 0 H LYS A 15 6.734 12.963 -16.732 1.00 34.31 H new ATOM 0 HA LYS A 15 8.657 12.647 -18.861 1.00 50.53 H new ATOM 0 HB2 LYS A 15 5.671 12.113 -18.627 1.00 14.44 H new ATOM 0 HB3 LYS A 15 6.623 11.719 -20.044 1.00 14.44 H new ATOM 0 HG2 LYS A 15 7.721 9.964 -19.005 1.00 70.13 H new ATOM 0 HG3 LYS A 15 7.587 10.673 -17.408 1.00 70.13 H new ATOM 0 HD2 LYS A 15 5.217 10.116 -17.284 1.00 51.40 H new ATOM 0 HD3 LYS A 15 5.200 9.599 -18.958 1.00 51.40 H new ATOM 0 HE2 LYS A 15 6.919 7.827 -18.341 1.00 44.22 H new ATOM 0 HE3 LYS A 15 6.701 8.281 -16.662 1.00 44.22 H new ATOM 0 HZ1 LYS A 15 5.322 6.396 -17.245 1.00 74.25 H new ATOM 0 HZ2 LYS A 15 4.346 7.726 -16.846 1.00 74.25 H new ATOM 0 HZ3 LYS A 15 4.557 7.286 -18.472 1.00 74.25 H new ATOM 271 N LYS A 16 6.698 15.191 -18.814 1.00 33.15 N ATOM 272 CA LYS A 16 6.329 16.428 -19.492 1.00 61.32 C ATOM 273 C LYS A 16 7.341 17.531 -19.200 1.00 63.15 C ATOM 274 O LYS A 16 7.874 18.156 -20.118 1.00 12.44 O ATOM 275 CB LYS A 16 4.932 16.875 -19.057 1.00 54.15 C ATOM 276 CG LYS A 16 4.435 18.112 -19.786 1.00 72.21 C ATOM 277 CD LYS A 16 2.946 18.326 -19.570 1.00 2.12 C ATOM 278 CE LYS A 16 2.582 19.802 -19.624 1.00 31.23 C ATOM 279 NZ LYS A 16 2.296 20.252 -21.014 1.00 51.11 N ATOM 0 H LYS A 16 6.445 15.161 -17.826 1.00 33.15 H new ATOM 0 HA LYS A 16 6.325 16.237 -20.565 1.00 61.32 H new ATOM 0 HB2 LYS A 16 4.230 16.058 -19.224 1.00 54.15 H new ATOM 0 HB3 LYS A 16 4.940 17.074 -17.985 1.00 54.15 H new ATOM 0 HG2 LYS A 16 4.984 18.987 -19.436 1.00 72.21 H new ATOM 0 HG3 LYS A 16 4.638 18.013 -20.852 1.00 72.21 H new ATOM 0 HD2 LYS A 16 2.385 17.784 -20.331 1.00 2.12 H new ATOM 0 HD3 LYS A 16 2.654 17.913 -18.604 1.00 2.12 H new ATOM 0 HE2 LYS A 16 1.709 19.984 -18.997 1.00 31.23 H new ATOM 0 HE3 LYS A 16 3.400 20.393 -19.212 1.00 31.23 H new ATOM 0 HZ1 LYS A 16 2.052 21.263 -21.008 1.00 51.11 H new ATOM 0 HZ2 LYS A 16 3.137 20.102 -21.607 1.00 51.11 H new ATOM 0 HZ3 LYS A 16 1.499 19.706 -21.399 1.00 51.11 H new ATOM 293 N TYR A 17 7.603 17.763 -17.919 1.00 40.41 N ATOM 294 CA TYR A 17 8.551 18.792 -17.507 1.00 71.11 C ATOM 295 C TYR A 17 9.886 18.621 -18.225 1.00 3.11 C ATOM 296 O TYR A 17 10.466 19.587 -18.721 1.00 35.52 O ATOM 297 CB TYR A 17 8.763 18.742 -15.993 1.00 41.41 C ATOM 298 CG TYR A 17 7.877 19.698 -15.226 1.00 45.20 C ATOM 299 CD1 TYR A 17 6.543 19.397 -14.984 1.00 73.03 C ATOM 300 CD2 TYR A 17 8.375 20.903 -14.744 1.00 32.50 C ATOM 301 CE1 TYR A 17 5.729 20.267 -14.285 1.00 4.45 C ATOM 302 CE2 TYR A 17 7.569 21.778 -14.042 1.00 44.20 C ATOM 303 CZ TYR A 17 6.247 21.456 -13.815 1.00 45.30 C ATOM 304 OH TYR A 17 5.442 22.327 -13.117 1.00 75.45 O ATOM 0 H TYR A 17 7.173 17.253 -17.148 1.00 40.41 H new ATOM 0 HA TYR A 17 8.136 19.763 -17.777 1.00 71.11 H new ATOM 0 HB2 TYR A 17 8.578 17.727 -15.642 1.00 41.41 H new ATOM 0 HB3 TYR A 17 9.806 18.970 -15.773 1.00 41.41 H new ATOM 0 HD1 TYR A 17 6.135 18.466 -15.349 1.00 73.03 H new ATOM 0 HD2 TYR A 17 9.409 21.159 -14.921 1.00 32.50 H new ATOM 0 HE1 TYR A 17 4.693 20.018 -14.108 1.00 4.45 H new ATOM 0 HE2 TYR A 17 7.972 22.710 -13.673 1.00 44.20 H new ATOM 0 HH TYR A 17 5.962 23.116 -12.857 1.00 75.45 H new ATOM 314 N GLY A 18 10.369 17.383 -18.276 1.00 41.24 N ATOM 315 CA GLY A 18 11.632 17.106 -18.936 1.00 1.45 C ATOM 316 C GLY A 18 11.538 15.945 -19.904 1.00 70.54 C ATOM 317 O GLY A 18 11.058 14.868 -19.549 1.00 11.44 O ATOM 0 H GLY A 18 9.908 16.567 -17.872 1.00 41.24 H new ATOM 0 HA2 GLY A 18 11.961 17.996 -19.472 1.00 1.45 H new ATOM 0 HA3 GLY A 18 12.391 16.888 -18.185 1.00 1.45 H new