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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.0764 X(o=-0.076,f=-0.0076) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0406) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N LEU A 3 0.259 3.437 -4.708 1.00 23.23 N ATOM 36 CA LEU A 3 1.028 4.477 -5.382 1.00 51.41 C ATOM 37 C LEU A 3 0.612 4.600 -6.845 1.00 24.23 C ATOM 38 O LEU A 3 1.396 5.035 -7.688 1.00 40.34 O ATOM 39 CB LEU A 3 2.524 4.175 -5.289 1.00 5.02 C ATOM 40 CG LEU A 3 2.996 2.900 -5.988 1.00 24.52 C ATOM 41 CD1 LEU A 3 4.432 3.052 -6.464 1.00 45.13 C ATOM 42 CD2 LEU A 3 2.865 1.702 -5.058 1.00 5.11 C ATOM 0 HA LEU A 3 0.824 5.425 -4.884 1.00 51.41 H new ATOM 0 HB2 LEU A 3 3.071 5.019 -5.708 1.00 5.02 H new ATOM 0 HB3 LEU A 3 2.796 4.110 -4.236 1.00 5.02 H new ATOM 0 HG LEU A 3 2.362 2.731 -6.859 1.00 24.52 H new ATOM 0 HD11 LEU A 3 4.750 2.135 -6.959 1.00 45.13 H new ATOM 0 HD12 LEU A 3 4.497 3.884 -7.165 1.00 45.13 H new ATOM 0 HD13 LEU A 3 5.080 3.247 -5.609 1.00 45.13 H new ATOM 0 HD21 LEU A 3 3.205 0.803 -5.572 1.00 5.11 H new ATOM 0 HD22 LEU A 3 3.474 1.864 -4.168 1.00 5.11 H new ATOM 0 HD23 LEU A 3 1.822 1.580 -4.767 1.00 5.11 H new ATOM 54 N ARG A 4 -0.626 4.215 -7.137 1.00 25.30 N ATOM 55 CA ARG A 4 -1.146 4.282 -8.497 1.00 45.33 C ATOM 56 C ARG A 4 -1.490 5.720 -8.877 1.00 32.52 C ATOM 57 O ARG A 4 -1.028 6.230 -9.897 1.00 51.42 O ATOM 58 CB ARG A 4 -2.384 3.396 -8.637 1.00 72.42 C ATOM 59 CG ARG A 4 -2.070 1.975 -9.076 1.00 24.30 C ATOM 60 CD ARG A 4 -1.139 1.282 -8.094 1.00 24.45 C ATOM 61 NE ARG A 4 -1.025 -0.149 -8.364 1.00 24.12 N ATOM 62 CZ ARG A 4 -0.129 -0.938 -7.780 1.00 73.23 C ATOM 63 NH1 ARG A 4 0.725 -0.438 -6.898 1.00 60.23 N ATOM 64 NH2 ARG A 4 -0.088 -2.230 -8.078 1.00 62.55 N ATOM 0 H ARG A 4 -1.287 3.853 -6.450 1.00 25.30 H new ATOM 0 HA ARG A 4 -0.372 3.921 -9.174 1.00 45.33 H new ATOM 0 HB2 ARG A 4 -2.908 3.365 -7.682 1.00 72.42 H new ATOM 0 HB3 ARG A 4 -3.064 3.848 -9.359 1.00 72.42 H new ATOM 0 HG2 ARG A 4 -2.996 1.407 -9.164 1.00 24.30 H new ATOM 0 HG3 ARG A 4 -1.611 1.991 -10.065 1.00 24.30 H new ATOM 0 HD2 ARG A 4 -0.151 1.740 -8.146 1.00 24.45 H new ATOM 0 HD3 ARG A 4 -1.507 1.431 -7.079 1.00 24.45 H new ATOM 0 HE ARG A 4 -1.668 -0.565 -9.037 1.00 24.12 H new ATOM 0 HH11 ARG A 4 0.696 0.555 -6.666 1.00 60.23 H new ATOM 0 HH12 ARG A 4 1.411 -1.046 -6.451 1.00 60.23 H new ATOM 0 HH21 ARG A 4 -0.744 -2.618 -8.756 1.00 62.55 H new ATOM 0 HH22 ARG A 4 0.600 -2.835 -7.630 1.00 62.55 H new ATOM 78 N ARG A 5 -2.305 6.365 -8.049 1.00 41.50 N ATOM 79 CA ARG A 5 -2.713 7.743 -8.299 1.00 22.34 C ATOM 80 C ARG A 5 -1.564 8.708 -8.023 1.00 41.53 C ATOM 81 O ARG A 5 -1.477 9.776 -8.631 1.00 43.15 O ATOM 82 CB ARG A 5 -3.918 8.106 -7.429 1.00 21.30 C ATOM 83 CG ARG A 5 -3.711 7.819 -5.951 1.00 22.42 C ATOM 84 CD ARG A 5 -4.611 8.685 -5.084 1.00 4.14 C ATOM 85 NE ARG A 5 -5.935 8.095 -4.909 1.00 12.21 N ATOM 86 CZ ARG A 5 -6.849 8.575 -4.072 1.00 25.30 C ATOM 87 NH1 ARG A 5 -6.582 9.646 -3.338 1.00 32.14 N ATOM 88 NH2 ARG A 5 -8.032 7.983 -3.969 1.00 25.51 N ATOM 0 H ARG A 5 -2.696 5.956 -7.200 1.00 41.50 H new ATOM 0 HA ARG A 5 -2.993 7.828 -9.349 1.00 22.34 H new ATOM 0 HB2 ARG A 5 -4.142 9.165 -7.557 1.00 21.30 H new ATOM 0 HB3 ARG A 5 -4.789 7.552 -7.780 1.00 21.30 H new ATOM 0 HG2 ARG A 5 -3.915 6.767 -5.752 1.00 22.42 H new ATOM 0 HG3 ARG A 5 -2.669 7.997 -5.687 1.00 22.42 H new ATOM 0 HD2 ARG A 5 -4.146 8.828 -4.109 1.00 4.14 H new ATOM 0 HD3 ARG A 5 -4.711 9.671 -5.537 1.00 4.14 H new ATOM 0 HE ARG A 5 -6.171 7.269 -5.459 1.00 12.21 H new ATOM 0 HH11 ARG A 5 -5.674 10.103 -3.415 1.00 32.14 H new ATOM 0 HH12 ARG A 5 -7.285 10.013 -2.696 1.00 32.14 H new ATOM 0 HH21 ARG A 5 -8.241 7.159 -4.532 1.00 25.51 H new ATOM 0 HH22 ARG A 5 -8.733 8.352 -3.326 1.00 25.51 H new ATOM 102 N LEU A 6 -0.685 8.327 -7.103 1.00 71.01 N ATOM 103 CA LEU A 6 0.459 9.159 -6.746 1.00 71.13 C ATOM 104 C LEU A 6 1.520 9.125 -7.842 1.00 13.02 C ATOM 105 O LEU A 6 1.826 10.147 -8.454 1.00 43.34 O ATOM 106 CB LEU A 6 1.062 8.689 -5.421 1.00 44.54 C ATOM 107 CG LEU A 6 2.318 9.428 -4.957 1.00 23.30 C ATOM 108 CD1 LEU A 6 2.060 10.924 -4.880 1.00 11.41 C ATOM 109 CD2 LEU A 6 2.783 8.895 -3.609 1.00 74.34 C ATOM 0 H LEU A 6 -0.742 7.447 -6.590 1.00 71.01 H new ATOM 0 HA LEU A 6 0.110 10.186 -6.635 1.00 71.13 H new ATOM 0 HB2 LEU A 6 0.302 8.782 -4.645 1.00 44.54 H new ATOM 0 HB3 LEU A 6 1.300 7.629 -5.508 1.00 44.54 H new ATOM 0 HG LEU A 6 3.109 9.254 -5.687 1.00 23.30 H new ATOM 0 HD11 LEU A 6 2.965 11.433 -4.548 1.00 11.41 H new ATOM 0 HD12 LEU A 6 1.775 11.295 -5.864 1.00 11.41 H new ATOM 0 HD13 LEU A 6 1.254 11.118 -4.172 1.00 11.41 H new ATOM 0 HD21 LEU A 6 3.678 9.432 -3.294 1.00 74.34 H new ATOM 0 HD22 LEU A 6 1.995 9.038 -2.870 1.00 74.34 H new ATOM 0 HD23 LEU A 6 3.010 7.832 -3.696 1.00 74.34 H new ATOM 121 N ALA A 7 2.075 7.942 -8.084 1.00 40.21 N ATOM 122 CA ALA A 7 3.098 7.774 -9.109 1.00 2.14 C ATOM 123 C ALA A 7 2.602 8.262 -10.465 1.00 73.25 C ATOM 124 O ALA A 7 3.395 8.641 -11.328 1.00 33.54 O ATOM 125 CB ALA A 7 3.526 6.316 -9.194 1.00 15.34 C ATOM 0 H ALA A 7 1.834 7.086 -7.584 1.00 40.21 H new ATOM 0 HA ALA A 7 3.961 8.378 -8.829 1.00 2.14 H new ATOM 0 HB1 ALA A 7 4.290 6.205 -9.963 1.00 15.34 H new ATOM 0 HB2 ALA A 7 3.930 5.999 -8.233 1.00 15.34 H new ATOM 0 HB3 ALA A 7 2.664 5.698 -9.447 1.00 15.34 H new ATOM 131 N ARG A 8 1.285 8.249 -10.648 1.00 44.12 N ATOM 132 CA ARG A 8 0.684 8.688 -11.901 1.00 52.54 C ATOM 133 C ARG A 8 1.074 10.130 -12.216 1.00 33.22 C ATOM 134 O ARG A 8 1.710 10.405 -13.233 1.00 72.24 O ATOM 135 CB ARG A 8 -0.839 8.564 -11.832 1.00 14.53 C ATOM 136 CG ARG A 8 -1.557 9.202 -13.010 1.00 1.50 C ATOM 137 CD ARG A 8 -3.024 8.803 -13.052 1.00 3.15 C ATOM 138 NE ARG A 8 -3.684 9.272 -14.266 1.00 54.45 N ATOM 139 CZ ARG A 8 -4.903 8.891 -14.635 1.00 4.24 C ATOM 140 NH1 ARG A 8 -5.589 8.040 -13.885 1.00 72.11 N ATOM 141 NH2 ARG A 8 -5.436 9.362 -15.754 1.00 54.43 N ATOM 0 H ARG A 8 0.615 7.939 -9.944 1.00 44.12 H new ATOM 0 HA ARG A 8 1.058 8.046 -12.698 1.00 52.54 H new ATOM 0 HB2 ARG A 8 -1.107 7.509 -11.783 1.00 14.53 H new ATOM 0 HB3 ARG A 8 -1.191 9.026 -10.910 1.00 14.53 H new ATOM 0 HG2 ARG A 8 -1.476 10.287 -12.943 1.00 1.50 H new ATOM 0 HG3 ARG A 8 -1.071 8.903 -13.939 1.00 1.50 H new ATOM 0 HD2 ARG A 8 -3.106 7.718 -12.991 1.00 3.15 H new ATOM 0 HD3 ARG A 8 -3.536 9.211 -12.180 1.00 3.15 H new ATOM 0 HE ARG A 8 -3.182 9.928 -14.864 1.00 54.45 H new ATOM 0 HH11 ARG A 8 -5.182 7.677 -13.023 1.00 72.11 H new ATOM 0 HH12 ARG A 8 -6.524 7.749 -14.170 1.00 72.11 H new ATOM 0 HH21 ARG A 8 -4.911 10.017 -16.333 1.00 54.43 H new ATOM 0 HH22 ARG A 8 -6.371 9.069 -16.036 1.00 54.43 H new ATOM 155 N LYS A 9 0.687 11.047 -11.336 1.00 4.15 N ATOM 156 CA LYS A 9 0.996 12.460 -11.517 1.00 43.52 C ATOM 157 C LYS A 9 2.504 12.690 -11.538 1.00 22.42 C ATOM 158 O LYS A 9 3.007 13.505 -12.311 1.00 54.43 O ATOM 159 CB LYS A 9 0.359 13.291 -10.401 1.00 32.54 C ATOM 160 CG LYS A 9 0.684 12.785 -9.006 1.00 4.54 C ATOM 161 CD LYS A 9 0.094 13.687 -7.934 1.00 44.23 C ATOM 162 CE LYS A 9 -0.288 12.899 -6.691 1.00 21.01 C ATOM 163 NZ LYS A 9 -1.271 13.635 -5.848 1.00 60.43 N ATOM 0 H LYS A 9 0.158 10.836 -10.490 1.00 4.15 H new ATOM 0 HA LYS A 9 0.585 12.775 -12.476 1.00 43.52 H new ATOM 0 HB2 LYS A 9 0.695 14.324 -10.491 1.00 32.54 H new ATOM 0 HB3 LYS A 9 -0.723 13.295 -10.534 1.00 32.54 H new ATOM 0 HG2 LYS A 9 0.296 11.773 -8.885 1.00 4.54 H new ATOM 0 HG3 LYS A 9 1.765 12.729 -8.881 1.00 4.54 H new ATOM 0 HD2 LYS A 9 0.816 14.459 -7.669 1.00 44.23 H new ATOM 0 HD3 LYS A 9 -0.786 14.195 -8.328 1.00 44.23 H new ATOM 0 HE2 LYS A 9 -0.710 11.938 -6.986 1.00 21.01 H new ATOM 0 HE3 LYS A 9 0.607 12.688 -6.105 1.00 21.01 H new ATOM 0 HZ1 LYS A 9 -1.506 13.065 -5.011 1.00 60.43 H new ATOM 0 HZ2 LYS A 9 -0.859 14.541 -5.546 1.00 60.43 H new ATOM 0 HZ3 LYS A 9 -2.135 13.814 -6.398 1.00 60.43 H new ATOM 177 N ILE A 10 3.220 11.964 -10.685 1.00 51.41 N ATOM 178 CA ILE A 10 4.670 12.088 -10.608 1.00 63.42 C ATOM 179 C ILE A 10 5.323 11.740 -11.942 1.00 11.30 C ATOM 180 O ILE A 10 5.990 12.574 -12.554 1.00 31.01 O ATOM 181 CB ILE A 10 5.255 11.178 -9.511 1.00 41.52 C ATOM 182 CG1 ILE A 10 4.648 11.528 -8.151 1.00 52.21 C ATOM 183 CG2 ILE A 10 6.771 11.307 -9.469 1.00 74.54 C ATOM 184 CD1 ILE A 10 4.918 10.491 -7.084 1.00 23.11 C ATOM 0 H ILE A 10 2.819 11.285 -10.038 1.00 51.41 H new ATOM 0 HA ILE A 10 4.885 13.127 -10.360 1.00 63.42 H new ATOM 0 HB ILE A 10 5.004 10.143 -9.745 1.00 41.52 H new ATOM 0 HG12 ILE A 10 5.045 12.488 -7.822 1.00 52.21 H new ATOM 0 HG13 ILE A 10 3.571 11.650 -8.264 1.00 52.21 H new ATOM 0 HG21 ILE A 10 7.170 10.658 -8.689 1.00 74.54 H new ATOM 0 HG22 ILE A 10 7.188 11.015 -10.433 1.00 74.54 H new ATOM 0 HG23 ILE A 10 7.042 12.341 -9.255 1.00 74.54 H new ATOM 0 HD11 ILE A 10 4.458 10.805 -6.147 1.00 23.11 H new ATOM 0 HD12 ILE A 10 4.497 9.534 -7.392 1.00 23.11 H new ATOM 0 HD13 ILE A 10 5.994 10.386 -6.943 1.00 23.11 H new ATOM 196 N ALA A 11 5.124 10.504 -12.388 1.00 2.14 N ATOM 197 CA ALA A 11 5.690 10.047 -13.651 1.00 11.31 C ATOM 198 C ALA A 11 5.315 10.987 -14.792 1.00 32.30 C ATOM 199 O ALA A 11 6.176 11.434 -15.550 1.00 60.54 O ATOM 200 CB ALA A 11 5.225 8.631 -13.956 1.00 11.10 C ATOM 0 H ALA A 11 4.575 9.801 -11.893 1.00 2.14 H new ATOM 0 HA ALA A 11 6.776 10.048 -13.556 1.00 11.31 H new ATOM 0 HB1 ALA A 11 5.655 8.303 -14.902 1.00 11.10 H new ATOM 0 HB2 ALA A 11 5.549 7.962 -13.159 1.00 11.10 H new ATOM 0 HB3 ALA A 11 4.137 8.612 -14.026 1.00 11.10 H new ATOM 206 N HIS A 12 4.024 11.282 -14.909 1.00 40.31 N ATOM 207 CA HIS A 12 3.535 12.169 -15.959 1.00 10.13 C ATOM 208 C HIS A 12 4.252 13.515 -15.910 1.00 51.05 C ATOM 209 O HIS A 12 4.839 13.952 -16.900 1.00 14.41 O ATOM 210 CB HIS A 12 2.027 12.376 -15.819 1.00 14.32 C ATOM 211 CG HIS A 12 1.296 12.361 -17.126 1.00 41.12 C ATOM 212 ND1 HIS A 12 0.477 13.389 -17.543 1.00 4.52 N ATOM 213 CD2 HIS A 12 1.266 11.435 -18.113 1.00 20.01 C ATOM 214 CE1 HIS A 12 -0.026 13.096 -18.728 1.00 72.33 C ATOM 215 NE2 HIS A 12 0.437 11.915 -19.097 1.00 2.01 N ATOM 0 H HIS A 12 3.298 10.920 -14.290 1.00 40.31 H new ATOM 0 HA HIS A 12 3.742 11.702 -16.922 1.00 10.13 H new ATOM 0 HB2 HIS A 12 1.620 11.596 -15.176 1.00 14.32 H new ATOM 0 HB3 HIS A 12 1.844 13.328 -15.321 1.00 14.32 H new ATOM 0 HD2 HIS A 12 1.796 10.494 -18.124 1.00 20.01 H new ATOM 0 HE1 HIS A 12 -0.701 13.716 -19.299 1.00 72.33 H new ATOM 0 HE2 HIS A 12 0.215 11.437 -19.971 1.00 2.01 H new ATOM 223 N ALA A 13 4.199 14.167 -14.754 1.00 23.14 N ATOM 224 CA ALA A 13 4.844 15.462 -14.576 1.00 65.14 C ATOM 225 C ALA A 13 6.304 15.413 -15.017 1.00 14.13 C ATOM 226 O ALA A 13 6.802 16.342 -15.653 1.00 30.20 O ATOM 227 CB ALA A 13 4.744 15.908 -13.125 1.00 73.41 C ATOM 0 H ALA A 13 3.716 13.820 -13.926 1.00 23.14 H new ATOM 0 HA ALA A 13 4.326 16.187 -15.203 1.00 65.14 H new ATOM 0 HB1 ALA A 13 5.230 16.877 -13.008 1.00 73.41 H new ATOM 0 HB2 ALA A 13 3.695 15.992 -12.842 1.00 73.41 H new ATOM 0 HB3 ALA A 13 5.235 15.176 -12.485 1.00 73.41 H new ATOM 233 N VAL A 14 6.984 14.324 -14.673 1.00 45.35 N ATOM 234 CA VAL A 14 8.387 14.154 -15.034 1.00 0.41 C ATOM 235 C VAL A 14 8.543 13.902 -16.529 1.00 65.02 C ATOM 236 O VAL A 14 9.562 14.252 -17.126 1.00 53.13 O ATOM 237 CB VAL A 14 9.029 12.989 -14.258 1.00 33.03 C ATOM 238 CG1 VAL A 14 10.467 12.778 -14.705 1.00 22.53 C ATOM 239 CG2 VAL A 14 8.959 13.245 -12.760 1.00 23.22 C ATOM 0 H VAL A 14 6.587 13.547 -14.145 1.00 45.35 H new ATOM 0 HA VAL A 14 8.896 15.081 -14.770 1.00 0.41 H new ATOM 0 HB VAL A 14 8.470 12.079 -14.474 1.00 33.03 H new ATOM 0 HG11 VAL A 14 10.904 11.951 -14.146 1.00 22.53 H new ATOM 0 HG12 VAL A 14 10.487 12.547 -15.770 1.00 22.53 H new ATOM 0 HG13 VAL A 14 11.042 13.685 -14.520 1.00 22.53 H new ATOM 0 HG21 VAL A 14 9.417 12.412 -12.227 1.00 23.22 H new ATOM 0 HG22 VAL A 14 9.493 14.165 -12.523 1.00 23.22 H new ATOM 0 HG23 VAL A 14 7.917 13.341 -12.456 1.00 23.22 H new ATOM 249 N LYS A 15 7.527 13.292 -17.130 1.00 44.11 N ATOM 250 CA LYS A 15 7.549 12.993 -18.557 1.00 45.31 C ATOM 251 C LYS A 15 7.213 14.234 -19.378 1.00 3.20 C ATOM 252 O LYS A 15 7.475 14.286 -20.580 1.00 2.01 O ATOM 253 CB LYS A 15 6.560 11.872 -18.880 1.00 35.24 C ATOM 254 CG LYS A 15 6.939 10.532 -18.273 1.00 2.12 C ATOM 255 CD LYS A 15 5.717 9.661 -18.035 1.00 40.21 C ATOM 256 CE LYS A 15 5.357 8.856 -19.274 1.00 60.31 C ATOM 257 NZ LYS A 15 4.644 7.595 -18.928 1.00 54.23 N ATOM 0 H LYS A 15 6.677 12.995 -16.650 1.00 44.11 H new ATOM 0 HA LYS A 15 8.556 12.667 -18.819 1.00 45.31 H new ATOM 0 HB2 LYS A 15 5.571 12.157 -18.521 1.00 35.24 H new ATOM 0 HB3 LYS A 15 6.488 11.764 -19.962 1.00 35.24 H new ATOM 0 HG2 LYS A 15 7.632 10.014 -18.936 1.00 2.12 H new ATOM 0 HG3 LYS A 15 7.461 10.694 -17.330 1.00 2.12 H new ATOM 0 HD2 LYS A 15 5.908 8.984 -17.203 1.00 40.21 H new ATOM 0 HD3 LYS A 15 4.872 10.288 -17.749 1.00 40.21 H new ATOM 0 HE2 LYS A 15 4.730 9.460 -19.930 1.00 60.31 H new ATOM 0 HE3 LYS A 15 6.264 8.619 -19.830 1.00 60.31 H new ATOM 0 HZ1 LYS A 15 4.416 7.075 -19.799 1.00 54.23 H new ATOM 0 HZ2 LYS A 15 5.252 7.007 -18.323 1.00 54.23 H new ATOM 0 HZ3 LYS A 15 3.765 7.821 -18.420 1.00 54.23 H new ATOM 271 N LYS A 16 6.633 15.233 -18.721 1.00 71.15 N ATOM 272 CA LYS A 16 6.263 16.475 -19.389 1.00 41.40 C ATOM 273 C LYS A 16 7.299 17.563 -19.126 1.00 43.43 C ATOM 274 O LYS A 16 7.800 18.195 -20.057 1.00 51.21 O ATOM 275 CB LYS A 16 4.885 16.943 -18.914 1.00 45.03 C ATOM 276 CG LYS A 16 4.361 18.153 -19.668 1.00 32.11 C ATOM 277 CD LYS A 16 2.854 18.289 -19.524 1.00 43.14 C ATOM 278 CE LYS A 16 2.396 19.716 -19.785 1.00 23.05 C ATOM 279 NZ LYS A 16 2.764 20.176 -21.152 1.00 45.11 N ATOM 0 H LYS A 16 6.409 15.206 -17.726 1.00 71.15 H new ATOM 0 HA LYS A 16 6.226 16.284 -20.462 1.00 41.40 H new ATOM 0 HB2 LYS A 16 4.175 16.123 -19.021 1.00 45.03 H new ATOM 0 HB3 LYS A 16 4.938 17.182 -17.852 1.00 45.03 H new ATOM 0 HG2 LYS A 16 4.846 19.054 -19.294 1.00 32.11 H new ATOM 0 HG3 LYS A 16 4.620 18.066 -20.723 1.00 32.11 H new ATOM 0 HD2 LYS A 16 2.358 17.613 -20.221 1.00 43.14 H new ATOM 0 HD3 LYS A 16 2.555 17.987 -18.520 1.00 43.14 H new ATOM 0 HE2 LYS A 16 1.315 19.779 -19.660 1.00 23.05 H new ATOM 0 HE3 LYS A 16 2.842 20.381 -19.046 1.00 23.05 H new ATOM 0 HZ1 LYS A 16 2.319 21.097 -21.340 1.00 45.11 H new ATOM 0 HZ2 LYS A 16 3.797 20.270 -21.220 1.00 45.11 H new ATOM 0 HZ3 LYS A 16 2.433 19.483 -21.853 1.00 45.11 H new ATOM 293 N TYR A 17 7.618 17.776 -17.854 1.00 74.04 N ATOM 294 CA TYR A 17 8.594 18.788 -17.470 1.00 11.43 C ATOM 295 C TYR A 17 9.915 18.577 -18.202 1.00 25.11 C ATOM 296 O TYR A 17 10.457 19.500 -18.808 1.00 4.31 O ATOM 297 CB TYR A 17 8.825 18.756 -15.958 1.00 33.01 C ATOM 298 CG TYR A 17 7.974 19.745 -15.194 1.00 53.11 C ATOM 299 CD1 TYR A 17 6.647 19.462 -14.892 1.00 42.21 C ATOM 300 CD2 TYR A 17 8.495 20.963 -14.775 1.00 64.32 C ATOM 301 CE1 TYR A 17 5.865 20.363 -14.195 1.00 44.00 C ATOM 302 CE2 TYR A 17 7.722 21.869 -14.076 1.00 75.14 C ATOM 303 CZ TYR A 17 6.407 21.565 -13.789 1.00 23.30 C ATOM 304 OH TYR A 17 5.633 22.465 -13.094 1.00 53.33 O ATOM 0 H TYR A 17 7.215 17.261 -17.071 1.00 74.04 H new ATOM 0 HA TYR A 17 8.197 19.764 -17.750 1.00 11.43 H new ATOM 0 HB2 TYR A 17 8.619 17.751 -15.589 1.00 33.01 H new ATOM 0 HB3 TYR A 17 9.876 18.961 -15.755 1.00 33.01 H new ATOM 0 HD1 TYR A 17 6.220 18.522 -15.208 1.00 42.21 H new ATOM 0 HD2 TYR A 17 9.523 21.206 -15.000 1.00 64.32 H new ATOM 0 HE1 TYR A 17 4.835 20.128 -13.969 1.00 44.00 H new ATOM 0 HE2 TYR A 17 8.144 22.810 -13.756 1.00 75.14 H new ATOM 0 HH TYR A 17 6.166 23.260 -12.882 1.00 53.33 H new ATOM 314 N GLY A 18 10.429 17.352 -18.141 1.00 72.22 N ATOM 315 CA GLY A 18 11.682 17.039 -18.802 1.00 42.15 C ATOM 316 C GLY A 18 12.131 15.614 -18.550 1.00 24.35 C ATOM 317 O GLY A 18 12.918 15.059 -19.316 1.00 64.40 O ATOM 0 H GLY A 18 9.999 16.571 -17.645 1.00 72.22 H new ATOM 0 HA2 GLY A 18 11.573 17.198 -19.875 1.00 42.15 H new ATOM 0 HA3 GLY A 18 12.454 17.726 -18.455 1.00 42.15 H new