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+ -161:sc= 0 (180deg=-0.173) USER MOD Single : A 12 HIS : no HD1:sc=-0.00389 X(o=-0.0039,f=-0.009) 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 0.316 3.518 -4.880 1.00 13.31 N ATOM 36 CA LEU A 3 1.054 4.581 -5.554 1.00 21.32 C ATOM 37 C LEU A 3 0.704 4.630 -7.038 1.00 2.44 C ATOM 38 O LEU A 3 1.501 5.085 -7.859 1.00 23.35 O ATOM 39 CB LEU A 3 2.559 4.372 -5.380 1.00 25.02 C ATOM 40 CG LEU A 3 3.107 3.019 -5.837 1.00 51.52 C ATOM 41 CD1 LEU A 3 4.565 3.146 -6.251 1.00 32.01 C ATOM 42 CD2 LEU A 3 2.951 1.981 -4.736 1.00 3.13 C ATOM 0 HA LEU A 3 0.770 5.531 -5.101 1.00 21.32 H new ATOM 0 HB2 LEU A 3 3.080 5.156 -5.929 1.00 25.02 H new ATOM 0 HB3 LEU A 3 2.804 4.503 -4.326 1.00 25.02 H new ATOM 0 HG LEU A 3 2.533 2.689 -6.703 1.00 51.52 H new ATOM 0 HD11 LEU A 3 4.938 2.174 -6.573 1.00 32.01 H new ATOM 0 HD12 LEU A 3 4.649 3.857 -7.073 1.00 32.01 H new ATOM 0 HD13 LEU A 3 5.154 3.498 -5.404 1.00 32.01 H new ATOM 0 HD21 LEU A 3 3.346 1.025 -5.079 1.00 3.13 H new ATOM 0 HD22 LEU A 3 3.499 2.304 -3.851 1.00 3.13 H new ATOM 0 HD23 LEU A 3 1.895 1.869 -4.488 1.00 3.13 H new ATOM 54 N ARG A 4 -0.493 4.162 -7.374 1.00 12.21 N ATOM 55 CA ARG A 4 -0.949 4.154 -8.759 1.00 11.23 C ATOM 56 C ARG A 4 -1.277 5.567 -9.231 1.00 55.51 C ATOM 57 O ARG A 4 -0.681 6.068 -10.185 1.00 13.02 O ATOM 58 CB ARG A 4 -2.179 3.256 -8.908 1.00 3.40 C ATOM 59 CG ARG A 4 -1.840 1.792 -9.132 1.00 21.33 C ATOM 60 CD ARG A 4 -1.414 1.115 -7.838 1.00 62.35 C ATOM 61 NE ARG A 4 -1.724 -0.312 -7.840 1.00 21.51 N ATOM 62 CZ ARG A 4 -1.180 -1.183 -6.997 1.00 71.51 C ATOM 63 NH1 ARG A 4 -0.304 -0.775 -6.090 1.00 1.31 N ATOM 64 NH2 ARG A 4 -1.513 -2.466 -7.061 1.00 20.44 N ATOM 0 H ARG A 4 -1.165 3.783 -6.706 1.00 12.21 H new ATOM 0 HA ARG A 4 -0.143 3.760 -9.379 1.00 11.23 H new ATOM 0 HB2 ARG A 4 -2.794 3.345 -8.012 1.00 3.40 H new ATOM 0 HB3 ARG A 4 -2.780 3.613 -9.744 1.00 3.40 H new ATOM 0 HG2 ARG A 4 -2.706 1.276 -9.546 1.00 21.33 H new ATOM 0 HG3 ARG A 4 -1.039 1.711 -9.867 1.00 21.33 H new ATOM 0 HD2 ARG A 4 -0.343 1.253 -7.692 1.00 62.35 H new ATOM 0 HD3 ARG A 4 -1.915 1.594 -6.996 1.00 62.35 H new ATOM 0 HE ARG A 4 -2.395 -0.659 -8.526 1.00 21.51 H new ATOM 0 HH11 ARG A 4 -0.046 0.210 -6.038 1.00 1.31 H new ATOM 0 HH12 ARG A 4 0.112 -1.446 -5.444 1.00 1.31 H new ATOM 0 HH21 ARG A 4 -2.187 -2.784 -7.758 1.00 20.44 H new ATOM 0 HH22 ARG A 4 -1.095 -3.134 -6.414 1.00 20.44 H new ATOM 78 N ARG A 5 -2.230 6.205 -8.558 1.00 24.35 N ATOM 79 CA ARG A 5 -2.638 7.559 -8.909 1.00 55.14 C ATOM 80 C ARG A 5 -1.531 8.560 -8.595 1.00 1.43 C ATOM 81 O ARG A 5 -1.386 9.577 -9.276 1.00 21.44 O ATOM 82 CB ARG A 5 -3.915 7.941 -8.157 1.00 43.03 C ATOM 83 CG ARG A 5 -3.791 7.820 -6.647 1.00 72.03 C ATOM 84 CD ARG A 5 -3.367 9.137 -6.016 1.00 34.23 C ATOM 85 NE ARG A 5 -2.565 8.934 -4.812 1.00 75.42 N ATOM 86 CZ ARG A 5 -2.273 9.902 -3.952 1.00 12.34 C ATOM 87 NH1 ARG A 5 -2.715 11.135 -4.161 1.00 30.25 N ATOM 88 NH2 ARG A 5 -1.538 9.639 -2.879 1.00 22.00 N ATOM 0 H ARG A 5 -2.734 5.805 -7.766 1.00 24.35 H new ATOM 0 HA ARG A 5 -2.834 7.586 -9.981 1.00 55.14 H new ATOM 0 HB2 ARG A 5 -4.183 8.967 -8.410 1.00 43.03 H new ATOM 0 HB3 ARG A 5 -4.732 7.305 -8.498 1.00 43.03 H new ATOM 0 HG2 ARG A 5 -4.746 7.504 -6.226 1.00 72.03 H new ATOM 0 HG3 ARG A 5 -3.063 7.047 -6.401 1.00 72.03 H new ATOM 0 HD2 ARG A 5 -2.795 9.718 -6.739 1.00 34.23 H new ATOM 0 HD3 ARG A 5 -4.253 9.722 -5.767 1.00 34.23 H new ATOM 0 HE ARG A 5 -2.210 7.997 -4.622 1.00 75.42 H new ATOM 0 HH11 ARG A 5 -3.281 11.341 -4.984 1.00 30.25 H new ATOM 0 HH12 ARG A 5 -2.489 11.877 -3.498 1.00 30.25 H new ATOM 0 HH21 ARG A 5 -1.197 8.692 -2.714 1.00 22.00 H new ATOM 0 HH22 ARG A 5 -1.314 10.384 -2.219 1.00 22.00 H new ATOM 102 N LEU A 6 -0.752 8.267 -7.559 1.00 54.20 N ATOM 103 CA LEU A 6 0.342 9.142 -7.153 1.00 64.31 C ATOM 104 C LEU A 6 1.470 9.115 -8.180 1.00 23.34 C ATOM 105 O LEU A 6 1.756 10.120 -8.829 1.00 3.33 O ATOM 106 CB LEU A 6 0.875 8.722 -5.782 1.00 62.20 C ATOM 107 CG LEU A 6 2.074 9.512 -5.257 1.00 11.52 C ATOM 108 CD1 LEU A 6 1.784 11.005 -5.288 1.00 12.02 C ATOM 109 CD2 LEU A 6 2.431 9.066 -3.847 1.00 31.15 C ATOM 0 H LEU A 6 -0.858 7.430 -6.985 1.00 54.20 H new ATOM 0 HA LEU A 6 -0.043 10.160 -7.090 1.00 64.31 H new ATOM 0 HB2 LEU A 6 0.065 8.806 -5.058 1.00 62.20 H new ATOM 0 HB3 LEU A 6 1.152 7.669 -5.829 1.00 62.20 H new ATOM 0 HG LEU A 6 2.927 9.314 -5.906 1.00 11.52 H new ATOM 0 HD11 LEU A 6 2.648 11.551 -4.911 1.00 12.02 H new ATOM 0 HD12 LEU A 6 1.578 11.314 -6.313 1.00 12.02 H new ATOM 0 HD13 LEU A 6 0.918 11.220 -4.663 1.00 12.02 H new ATOM 0 HD21 LEU A 6 3.287 9.639 -3.490 1.00 31.15 H new ATOM 0 HD22 LEU A 6 1.581 9.233 -3.186 1.00 31.15 H new ATOM 0 HD23 LEU A 6 2.682 8.005 -3.853 1.00 31.15 H new ATOM 121 N ALA A 7 2.106 7.956 -8.322 1.00 51.33 N ATOM 122 CA ALA A 7 3.199 7.797 -9.273 1.00 3.01 C ATOM 123 C ALA A 7 2.766 8.194 -10.680 1.00 12.10 C ATOM 124 O ALA A 7 3.590 8.585 -11.507 1.00 21.24 O ATOM 125 CB ALA A 7 3.705 6.362 -9.260 1.00 4.23 C ATOM 0 H ALA A 7 1.883 7.114 -7.791 1.00 51.33 H new ATOM 0 HA ALA A 7 4.010 8.460 -8.970 1.00 3.01 H new ATOM 0 HB1 ALA A 7 4.521 6.257 -9.975 1.00 4.23 H new ATOM 0 HB2 ALA A 7 4.063 6.111 -8.261 1.00 4.23 H new ATOM 0 HB3 ALA A 7 2.894 5.688 -9.534 1.00 4.23 H new ATOM 131 N ARG A 8 1.468 8.091 -10.945 1.00 74.34 N ATOM 132 CA ARG A 8 0.925 8.437 -12.254 1.00 4.34 C ATOM 133 C ARG A 8 1.211 9.898 -12.591 1.00 64.31 C ATOM 134 O ARG A 8 1.912 10.197 -13.558 1.00 53.24 O ATOM 135 CB ARG A 8 -0.582 8.181 -12.289 1.00 33.54 C ATOM 136 CG ARG A 8 -1.262 8.713 -13.540 1.00 1.15 C ATOM 137 CD ARG A 8 -2.767 8.501 -13.489 1.00 61.32 C ATOM 138 NE ARG A 8 -3.459 9.629 -12.872 1.00 5.11 N ATOM 139 CZ ARG A 8 -4.778 9.782 -12.891 1.00 41.01 C ATOM 140 NH1 ARG A 8 -5.544 8.883 -13.493 1.00 71.11 N ATOM 141 NH2 ARG A 8 -5.333 10.836 -12.307 1.00 35.01 N ATOM 0 H ARG A 8 0.772 7.771 -10.271 1.00 74.34 H new ATOM 0 HA ARG A 8 1.411 7.807 -12.999 1.00 4.34 H new ATOM 0 HB2 ARG A 8 -0.761 7.108 -12.217 1.00 33.54 H new ATOM 0 HB3 ARG A 8 -1.040 8.641 -11.413 1.00 33.54 H new ATOM 0 HG2 ARG A 8 -1.047 9.776 -13.648 1.00 1.15 H new ATOM 0 HG3 ARG A 8 -0.853 8.214 -14.418 1.00 1.15 H new ATOM 0 HD2 ARG A 8 -3.146 8.352 -14.500 1.00 61.32 H new ATOM 0 HD3 ARG A 8 -2.986 7.592 -12.929 1.00 61.32 H new ATOM 0 HE ARG A 8 -2.898 10.339 -12.400 1.00 5.11 H new ATOM 0 HH11 ARG A 8 -5.121 8.071 -13.943 1.00 71.11 H new ATOM 0 HH12 ARG A 8 -6.557 9.003 -13.506 1.00 71.11 H new ATOM 0 HH21 ARG A 8 -4.747 11.530 -11.843 1.00 35.01 H new ATOM 0 HH22 ARG A 8 -6.346 10.953 -12.322 1.00 35.01 H new ATOM 155 N LYS A 9 0.664 10.803 -11.787 1.00 43.34 N ATOM 156 CA LYS A 9 0.860 12.233 -11.999 1.00 22.40 C ATOM 157 C LYS A 9 2.342 12.592 -11.950 1.00 32.12 C ATOM 158 O LYS A 9 2.814 13.426 -12.723 1.00 74.11 O ATOM 159 CB LYS A 9 0.095 13.035 -10.944 1.00 72.12 C ATOM 160 CG LYS A 9 0.347 12.565 -9.522 1.00 15.32 C ATOM 161 CD LYS A 9 -0.322 13.477 -8.507 1.00 13.11 C ATOM 162 CE LYS A 9 -0.732 12.714 -7.257 1.00 34.21 C ATOM 163 NZ LYS A 9 -1.733 13.467 -6.450 1.00 64.34 N ATOM 0 H LYS A 9 0.081 10.572 -10.982 1.00 43.34 H new ATOM 0 HA LYS A 9 0.476 12.485 -12.987 1.00 22.40 H new ATOM 0 HB2 LYS A 9 0.374 14.086 -11.025 1.00 72.12 H new ATOM 0 HB3 LYS A 9 -0.973 12.972 -11.155 1.00 72.12 H new ATOM 0 HG2 LYS A 9 -0.028 11.549 -9.402 1.00 15.32 H new ATOM 0 HG3 LYS A 9 1.420 12.534 -9.333 1.00 15.32 H new ATOM 0 HD2 LYS A 9 0.360 14.283 -8.235 1.00 13.11 H new ATOM 0 HD3 LYS A 9 -1.200 13.940 -8.956 1.00 13.11 H new ATOM 0 HE2 LYS A 9 -1.148 11.748 -7.542 1.00 34.21 H new ATOM 0 HE3 LYS A 9 0.150 12.515 -6.648 1.00 34.21 H new ATOM 0 HZ1 LYS A 9 -1.749 13.093 -5.480 1.00 64.34 H new ATOM 0 HZ2 LYS A 9 -1.475 14.474 -6.428 1.00 64.34 H new ATOM 0 HZ3 LYS A 9 -2.675 13.360 -6.878 1.00 64.34 H new ATOM 177 N ILE A 10 3.070 11.957 -11.038 1.00 30.33 N ATOM 178 CA ILE A 10 4.498 12.208 -10.891 1.00 2.23 C ATOM 179 C ILE A 10 5.249 11.883 -12.177 1.00 60.34 C ATOM 180 O ILE A 10 5.860 12.758 -12.790 1.00 74.00 O ATOM 181 CB ILE A 10 5.099 11.384 -9.737 1.00 10.25 C ATOM 182 CG1 ILE A 10 4.390 11.715 -8.422 1.00 1.24 C ATOM 183 CG2 ILE A 10 6.593 11.647 -9.620 1.00 30.11 C ATOM 184 CD1 ILE A 10 4.612 10.683 -7.339 1.00 24.33 C ATOM 0 H ILE A 10 2.694 11.265 -10.390 1.00 30.33 H new ATOM 0 HA ILE A 10 4.610 13.269 -10.666 1.00 2.23 H new ATOM 0 HB ILE A 10 4.952 10.325 -9.951 1.00 10.25 H new ATOM 0 HG12 ILE A 10 4.738 12.685 -8.065 1.00 1.24 H new ATOM 0 HG13 ILE A 10 3.320 11.809 -8.609 1.00 1.24 H new ATOM 0 HG21 ILE A 10 7.003 11.057 -8.800 1.00 30.11 H new ATOM 0 HG22 ILE A 10 7.086 11.366 -10.551 1.00 30.11 H new ATOM 0 HG23 ILE A 10 6.762 12.706 -9.425 1.00 30.11 H new ATOM 0 HD11 ILE A 10 4.080 10.983 -6.436 1.00 24.33 H new ATOM 0 HD12 ILE A 10 4.238 9.716 -7.676 1.00 24.33 H new ATOM 0 HD13 ILE A 10 5.678 10.605 -7.124 1.00 24.33 H new ATOM 196 N ALA A 11 5.198 10.618 -12.582 1.00 74.12 N ATOM 197 CA ALA A 11 5.869 10.177 -13.798 1.00 45.24 C ATOM 198 C ALA A 11 5.465 11.037 -14.991 1.00 61.22 C ATOM 199 O ALA A 11 6.317 11.539 -15.724 1.00 44.35 O ATOM 200 CB ALA A 11 5.560 8.713 -14.071 1.00 74.24 C ATOM 0 H ALA A 11 4.698 9.880 -12.085 1.00 74.12 H new ATOM 0 HA ALA A 11 6.943 10.288 -13.651 1.00 45.24 H new ATOM 0 HB1 ALA A 11 6.068 8.398 -14.982 1.00 74.24 H new ATOM 0 HB2 ALA A 11 5.906 8.106 -13.234 1.00 74.24 H new ATOM 0 HB3 ALA A 11 4.484 8.585 -14.192 1.00 74.24 H new ATOM 206 N HIS A 12 4.160 11.202 -15.181 1.00 32.53 N ATOM 207 CA HIS A 12 3.643 12.001 -16.286 1.00 35.12 C ATOM 208 C HIS A 12 4.220 13.413 -16.252 1.00 33.23 C ATOM 209 O HIS A 12 4.814 13.874 -17.225 1.00 41.34 O ATOM 210 CB HIS A 12 2.116 12.060 -16.229 1.00 52.03 C ATOM 211 CG HIS A 12 1.460 11.897 -17.566 1.00 42.11 C ATOM 212 ND1 HIS A 12 0.663 12.867 -18.137 1.00 4.13 N ATOM 213 CD2 HIS A 12 1.488 10.869 -18.447 1.00 4.54 C ATOM 214 CE1 HIS A 12 0.228 12.442 -19.310 1.00 3.45 C ATOM 215 NE2 HIS A 12 0.715 11.233 -19.521 1.00 70.05 N ATOM 0 H HIS A 12 3.441 10.793 -14.584 1.00 32.53 H new ATOM 0 HA HIS A 12 3.946 11.526 -17.219 1.00 35.12 H new ATOM 0 HB2 HIS A 12 1.755 11.280 -15.559 1.00 52.03 H new ATOM 0 HB3 HIS A 12 1.813 13.015 -15.799 1.00 52.03 H new ATOM 0 HD2 HIS A 12 2.020 9.937 -18.327 1.00 4.54 H new ATOM 0 HE1 HIS A 12 -0.416 12.990 -19.982 1.00 3.45 H new ATOM 0 HE2 HIS A 12 0.544 10.662 -20.349 1.00 70.05 H new ATOM 223 N ALA A 13 4.040 14.093 -15.125 1.00 15.55 N ATOM 224 CA ALA A 13 4.543 15.452 -14.964 1.00 24.35 C ATOM 225 C ALA A 13 6.022 15.535 -15.325 1.00 5.10 C ATOM 226 O ALA A 13 6.463 16.490 -15.965 1.00 12.45 O ATOM 227 CB ALA A 13 4.319 15.932 -13.538 1.00 14.44 C ATOM 0 H ALA A 13 3.550 13.725 -14.310 1.00 15.55 H new ATOM 0 HA ALA A 13 3.992 16.101 -15.645 1.00 24.35 H new ATOM 0 HB1 ALA A 13 4.699 16.948 -13.432 1.00 14.44 H new ATOM 0 HB2 ALA A 13 3.253 15.918 -13.313 1.00 14.44 H new ATOM 0 HB3 ALA A 13 4.844 15.274 -12.846 1.00 14.44 H new ATOM 233 N VAL A 14 6.786 14.529 -14.911 1.00 32.32 N ATOM 234 CA VAL A 14 8.216 14.488 -15.191 1.00 50.24 C ATOM 235 C VAL A 14 8.479 14.208 -16.667 1.00 32.44 C ATOM 236 O VAL A 14 9.491 14.637 -17.221 1.00 71.42 O ATOM 237 CB VAL A 14 8.924 13.416 -14.342 1.00 45.30 C ATOM 238 CG1 VAL A 14 10.399 13.334 -14.707 1.00 11.33 C ATOM 239 CG2 VAL A 14 8.749 13.710 -12.860 1.00 31.32 C ATOM 0 H VAL A 14 6.438 13.731 -14.380 1.00 32.32 H new ATOM 0 HA VAL A 14 8.617 15.468 -14.933 1.00 50.24 H new ATOM 0 HB VAL A 14 8.468 12.449 -14.554 1.00 45.30 H new ATOM 0 HG11 VAL A 14 10.883 12.571 -14.097 1.00 11.33 H new ATOM 0 HG12 VAL A 14 10.499 13.073 -15.761 1.00 11.33 H new ATOM 0 HG13 VAL A 14 10.873 14.299 -14.525 1.00 11.33 H new ATOM 0 HG21 VAL A 14 9.256 12.943 -12.275 1.00 31.32 H new ATOM 0 HG22 VAL A 14 9.178 14.685 -12.629 1.00 31.32 H new ATOM 0 HG23 VAL A 14 7.687 13.713 -12.613 1.00 31.32 H new ATOM 249 N LYS A 15 7.560 13.485 -17.298 1.00 63.34 N ATOM 250 CA LYS A 15 7.690 13.147 -18.711 1.00 2.01 C ATOM 251 C LYS A 15 7.277 14.322 -19.591 1.00 72.04 C ATOM 252 O LYS A 15 7.590 14.360 -20.782 1.00 34.34 O ATOM 253 CB LYS A 15 6.837 11.921 -19.044 1.00 14.30 C ATOM 254 CG LYS A 15 7.311 10.647 -18.367 1.00 5.20 C ATOM 255 CD LYS A 15 6.165 9.676 -18.139 1.00 42.22 C ATOM 256 CE LYS A 15 6.606 8.478 -17.312 1.00 15.21 C ATOM 257 NZ LYS A 15 7.430 7.528 -18.108 1.00 24.43 N ATOM 0 H LYS A 15 6.717 13.122 -16.853 1.00 63.34 H new ATOM 0 HA LYS A 15 8.737 12.918 -18.910 1.00 2.01 H new ATOM 0 HB2 LYS A 15 5.806 12.116 -18.750 1.00 14.30 H new ATOM 0 HB3 LYS A 15 6.838 11.771 -20.124 1.00 14.30 H new ATOM 0 HG2 LYS A 15 8.076 10.171 -18.981 1.00 5.20 H new ATOM 0 HG3 LYS A 15 7.776 10.893 -17.412 1.00 5.20 H new ATOM 0 HD2 LYS A 15 5.348 10.189 -17.632 1.00 42.22 H new ATOM 0 HD3 LYS A 15 5.780 9.334 -19.100 1.00 42.22 H new ATOM 0 HE2 LYS A 15 7.179 8.822 -16.451 1.00 15.21 H new ATOM 0 HE3 LYS A 15 5.728 7.961 -16.925 1.00 15.21 H new ATOM 0 HZ1 LYS A 15 7.711 6.726 -17.509 1.00 24.43 H new ATOM 0 HZ2 LYS A 15 6.875 7.180 -18.916 1.00 24.43 H new ATOM 0 HZ3 LYS A 15 8.281 8.014 -18.456 1.00 24.43 H new ATOM 271 N LYS A 16 6.573 15.281 -18.999 1.00 21.32 N ATOM 272 CA LYS A 16 6.119 16.459 -19.728 1.00 32.13 C ATOM 273 C LYS A 16 7.025 17.654 -19.449 1.00 61.23 C ATOM 274 O LYS A 16 7.506 18.310 -20.374 1.00 75.41 O ATOM 275 CB LYS A 16 4.677 16.798 -19.342 1.00 41.03 C ATOM 276 CG LYS A 16 4.126 18.018 -20.061 1.00 24.33 C ATOM 277 CD LYS A 16 2.698 18.317 -19.637 1.00 61.40 C ATOM 278 CE LYS A 16 2.656 19.284 -18.464 1.00 55.33 C ATOM 279 NZ LYS A 16 1.287 19.826 -18.242 1.00 15.51 N ATOM 0 H LYS A 16 6.304 15.265 -18.015 1.00 21.32 H new ATOM 0 HA LYS A 16 6.161 16.235 -20.794 1.00 32.13 H new ATOM 0 HB2 LYS A 16 4.040 15.940 -19.559 1.00 41.03 H new ATOM 0 HB3 LYS A 16 4.628 16.967 -18.266 1.00 41.03 H new ATOM 0 HG2 LYS A 16 4.757 18.881 -19.851 1.00 24.33 H new ATOM 0 HG3 LYS A 16 4.160 17.853 -21.138 1.00 24.33 H new ATOM 0 HD2 LYS A 16 2.148 18.740 -20.478 1.00 61.40 H new ATOM 0 HD3 LYS A 16 2.197 17.389 -19.363 1.00 61.40 H new ATOM 0 HE2 LYS A 16 2.996 18.776 -17.562 1.00 55.33 H new ATOM 0 HE3 LYS A 16 3.347 20.107 -18.646 1.00 55.33 H new ATOM 0 HZ1 LYS A 16 1.300 20.481 -17.434 1.00 15.51 H new ATOM 0 HZ2 LYS A 16 0.972 20.333 -19.094 1.00 15.51 H new ATOM 0 HZ3 LYS A 16 0.632 19.043 -18.043 1.00 15.51 H new ATOM 293 N TYR A 17 7.256 17.930 -18.171 1.00 14.33 N ATOM 294 CA TYR A 17 8.104 19.047 -17.771 1.00 73.00 C ATOM 295 C TYR A 17 9.484 18.940 -18.413 1.00 32.24 C ATOM 296 O TYR A 17 9.959 19.878 -19.051 1.00 72.01 O ATOM 297 CB TYR A 17 8.239 19.092 -16.248 1.00 41.31 C ATOM 298 CG TYR A 17 7.241 20.009 -15.578 1.00 52.44 C ATOM 299 CD1 TYR A 17 5.932 19.600 -15.357 1.00 34.31 C ATOM 300 CD2 TYR A 17 7.606 21.285 -15.168 1.00 41.52 C ATOM 301 CE1 TYR A 17 5.016 20.434 -14.746 1.00 53.30 C ATOM 302 CE2 TYR A 17 6.697 22.126 -14.555 1.00 43.23 C ATOM 303 CZ TYR A 17 5.403 21.696 -14.347 1.00 5.33 C ATOM 304 OH TYR A 17 4.495 22.531 -13.738 1.00 11.32 O ATOM 0 H TYR A 17 6.868 17.396 -17.394 1.00 14.33 H new ATOM 0 HA TYR A 17 7.634 19.969 -18.114 1.00 73.00 H new ATOM 0 HB2 TYR A 17 8.117 18.084 -15.851 1.00 41.31 H new ATOM 0 HB3 TYR A 17 9.247 19.416 -15.991 1.00 41.31 H new ATOM 0 HD1 TYR A 17 5.625 18.612 -15.668 1.00 34.31 H new ATOM 0 HD2 TYR A 17 8.618 21.626 -15.331 1.00 41.52 H new ATOM 0 HE1 TYR A 17 4.002 20.100 -14.582 1.00 53.30 H new ATOM 0 HE2 TYR A 17 6.998 23.114 -14.241 1.00 43.23 H new ATOM 0 HH TYR A 17 4.929 23.382 -13.519 1.00 11.32 H new ATOM 314 N GLY A 18 10.123 17.787 -18.238 1.00 33.22 N ATOM 315 CA GLY A 18 11.442 17.576 -18.805 1.00 54.23 C ATOM 316 C GLY A 18 12.530 17.551 -17.750 1.00 54.31 C ATOM 317 O GLY A 18 12.668 16.574 -17.014 1.00 54.23 O ATOM 0 H GLY A 18 9.750 16.995 -17.714 1.00 33.22 H new ATOM 0 HA2 GLY A 18 11.451 16.635 -19.354 1.00 54.23 H new ATOM 0 HA3 GLY A 18 11.656 18.367 -19.524 1.00 54.23 H new