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+ -162:sc= -0.0555 (180deg=-0.316) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=-0.012) 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 0.895 3.565 -4.640 1.00 31.54 N ATOM 36 CA LEU A 3 1.644 4.509 -5.461 1.00 4.23 C ATOM 37 C LEU A 3 1.056 4.596 -6.865 1.00 52.31 C ATOM 38 O LEU A 3 1.755 4.931 -7.822 1.00 75.30 O ATOM 39 CB LEU A 3 3.115 4.095 -5.536 1.00 71.34 C ATOM 40 CG LEU A 3 3.422 2.861 -6.386 1.00 54.34 C ATOM 41 CD1 LEU A 3 4.376 3.215 -7.516 1.00 3.40 C ATOM 42 CD2 LEU A 3 4.002 1.750 -5.524 1.00 31.02 C ATOM 0 HA LEU A 3 1.573 5.492 -4.996 1.00 4.23 H new ATOM 0 HB2 LEU A 3 3.688 4.934 -5.929 1.00 71.34 H new ATOM 0 HB3 LEU A 3 3.472 3.912 -4.523 1.00 71.34 H new ATOM 0 HG LEU A 3 2.490 2.504 -6.824 1.00 54.34 H new ATOM 0 HD11 LEU A 3 4.583 2.325 -8.110 1.00 3.40 H new ATOM 0 HD12 LEU A 3 3.922 3.977 -8.150 1.00 3.40 H new ATOM 0 HD13 LEU A 3 5.308 3.598 -7.099 1.00 3.40 H new ATOM 0 HD21 LEU A 3 4.214 0.880 -6.146 1.00 31.02 H new ATOM 0 HD22 LEU A 3 4.924 2.096 -5.057 1.00 31.02 H new ATOM 0 HD23 LEU A 3 3.284 1.477 -4.751 1.00 31.02 H new ATOM 54 N ARG A 4 -0.234 4.295 -6.981 1.00 5.44 N ATOM 55 CA ARG A 4 -0.916 4.341 -8.268 1.00 34.31 C ATOM 56 C ARG A 4 -1.180 5.782 -8.693 1.00 12.21 C ATOM 57 O ARG A 4 -0.784 6.202 -9.780 1.00 64.43 O ATOM 58 CB ARG A 4 -2.235 3.569 -8.197 1.00 14.10 C ATOM 59 CG ARG A 4 -2.107 2.106 -8.590 1.00 14.51 C ATOM 60 CD ARG A 4 -1.214 1.346 -7.623 1.00 21.14 C ATOM 61 NE ARG A 4 -1.190 -0.086 -7.910 1.00 1.20 N ATOM 62 CZ ARG A 4 -0.440 -0.632 -8.861 1.00 55.11 C ATOM 63 NH1 ARG A 4 0.343 0.130 -9.612 1.00 54.12 N ATOM 64 NH2 ARG A 4 -0.473 -1.943 -9.062 1.00 70.11 N ATOM 0 H ARG A 4 -0.827 4.017 -6.199 1.00 5.44 H new ATOM 0 HA ARG A 4 -0.269 3.875 -9.011 1.00 34.31 H new ATOM 0 HB2 ARG A 4 -2.628 3.631 -7.182 1.00 14.10 H new ATOM 0 HB3 ARG A 4 -2.963 4.050 -8.851 1.00 14.10 H new ATOM 0 HG2 ARG A 4 -3.095 1.646 -8.612 1.00 14.51 H new ATOM 0 HG3 ARG A 4 -1.699 2.033 -9.598 1.00 14.51 H new ATOM 0 HD2 ARG A 4 -0.200 1.743 -7.677 1.00 21.14 H new ATOM 0 HD3 ARG A 4 -1.565 1.506 -6.604 1.00 21.14 H new ATOM 0 HE ARG A 4 -1.781 -0.700 -7.350 1.00 1.20 H new ATOM 0 HH11 ARG A 4 0.371 1.138 -9.460 1.00 54.12 H new ATOM 0 HH12 ARG A 4 0.918 -0.292 -10.341 1.00 54.12 H new ATOM 0 HH21 ARG A 4 -1.074 -2.532 -8.486 1.00 70.11 H new ATOM 0 HH22 ARG A 4 0.103 -2.362 -9.792 1.00 70.11 H new ATOM 78 N ARG A 5 -1.852 6.535 -7.828 1.00 52.12 N ATOM 79 CA ARG A 5 -2.170 7.929 -8.115 1.00 35.33 C ATOM 80 C ARG A 5 -0.948 8.819 -7.910 1.00 61.34 C ATOM 81 O ARG A 5 -0.803 9.853 -8.564 1.00 34.13 O ATOM 82 CB ARG A 5 -3.317 8.406 -7.222 1.00 11.24 C ATOM 83 CG ARG A 5 -3.074 8.170 -5.740 1.00 31.51 C ATOM 84 CD ARG A 5 -3.469 9.381 -4.910 1.00 51.22 C ATOM 85 NE ARG A 5 -4.022 9.000 -3.614 1.00 33.25 N ATOM 86 CZ ARG A 5 -5.268 8.572 -3.443 1.00 55.33 C ATOM 87 NH1 ARG A 5 -6.086 8.472 -4.482 1.00 71.21 N ATOM 88 NH2 ARG A 5 -5.699 8.244 -2.232 1.00 22.22 N ATOM 0 H ARG A 5 -2.187 6.203 -6.923 1.00 52.12 H new ATOM 0 HA ARG A 5 -2.477 7.998 -9.159 1.00 35.33 H new ATOM 0 HB2 ARG A 5 -3.478 9.471 -7.390 1.00 11.24 H new ATOM 0 HB3 ARG A 5 -4.233 7.894 -7.517 1.00 11.24 H new ATOM 0 HG2 ARG A 5 -3.643 7.301 -5.411 1.00 31.51 H new ATOM 0 HG3 ARG A 5 -2.021 7.942 -5.575 1.00 31.51 H new ATOM 0 HD2 ARG A 5 -2.597 10.017 -4.759 1.00 51.22 H new ATOM 0 HD3 ARG A 5 -4.203 9.972 -5.458 1.00 51.22 H new ATOM 0 HE ARG A 5 -3.418 9.066 -2.794 1.00 33.25 H new ATOM 0 HH11 ARG A 5 -5.759 8.724 -5.415 1.00 71.21 H new ATOM 0 HH12 ARG A 5 -7.042 8.143 -4.348 1.00 71.21 H new ATOM 0 HH21 ARG A 5 -5.073 8.320 -1.430 1.00 22.22 H new ATOM 0 HH22 ARG A 5 -6.656 7.916 -2.103 1.00 22.22 H new ATOM 102 N LEU A 6 -0.071 8.410 -7.000 1.00 11.41 N ATOM 103 CA LEU A 6 1.140 9.171 -6.709 1.00 35.43 C ATOM 104 C LEU A 6 2.120 9.101 -7.875 1.00 52.32 C ATOM 105 O LEU A 6 2.440 10.118 -8.491 1.00 30.41 O ATOM 106 CB LEU A 6 1.804 8.641 -5.437 1.00 23.01 C ATOM 107 CG LEU A 6 3.066 9.376 -4.983 1.00 62.22 C ATOM 108 CD1 LEU A 6 2.808 10.871 -4.887 1.00 15.30 C ATOM 109 CD2 LEU A 6 3.551 8.829 -3.648 1.00 54.51 C ATOM 0 H LEU A 6 -0.175 7.557 -6.451 1.00 11.41 H new ATOM 0 HA LEU A 6 0.858 10.213 -6.558 1.00 35.43 H new ATOM 0 HB2 LEU A 6 1.075 8.678 -4.628 1.00 23.01 H new ATOM 0 HB3 LEU A 6 2.055 7.592 -5.592 1.00 23.01 H new ATOM 0 HG LEU A 6 3.847 9.210 -5.726 1.00 62.22 H new ATOM 0 HD11 LEU A 6 3.717 11.377 -4.563 1.00 15.30 H new ATOM 0 HD12 LEU A 6 2.509 11.252 -5.864 1.00 15.30 H new ATOM 0 HD13 LEU A 6 2.012 11.057 -4.166 1.00 15.30 H new ATOM 0 HD21 LEU A 6 4.450 9.364 -3.341 1.00 54.51 H new ATOM 0 HD22 LEU A 6 2.774 8.963 -2.896 1.00 54.51 H new ATOM 0 HD23 LEU A 6 3.777 7.768 -3.750 1.00 54.51 H new ATOM 121 N ALA A 7 2.591 7.895 -8.174 1.00 42.35 N ATOM 122 CA ALA A 7 3.531 7.693 -9.270 1.00 24.22 C ATOM 123 C ALA A 7 2.971 8.233 -10.581 1.00 61.12 C ATOM 124 O ALA A 7 3.723 8.601 -11.484 1.00 22.13 O ATOM 125 CB ALA A 7 3.872 6.216 -9.407 1.00 55.22 C ATOM 0 H ALA A 7 2.337 7.043 -7.673 1.00 42.35 H new ATOM 0 HA ALA A 7 4.442 8.245 -9.041 1.00 24.22 H new ATOM 0 HB1 ALA A 7 4.575 6.080 -10.229 1.00 55.22 H new ATOM 0 HB2 ALA A 7 4.323 5.859 -8.481 1.00 55.22 H new ATOM 0 HB3 ALA A 7 2.963 5.650 -9.609 1.00 55.22 H new ATOM 131 N ARG A 8 1.646 8.277 -10.680 1.00 25.22 N ATOM 132 CA ARG A 8 0.986 8.770 -11.882 1.00 52.12 C ATOM 133 C ARG A 8 1.324 10.238 -12.125 1.00 14.34 C ATOM 134 O ARG A 8 1.945 10.586 -13.129 1.00 4.24 O ATOM 135 CB ARG A 8 -0.530 8.597 -11.765 1.00 4.03 C ATOM 136 CG ARG A 8 -1.297 9.115 -12.970 1.00 70.32 C ATOM 137 CD ARG A 8 -1.163 8.178 -14.160 1.00 62.34 C ATOM 138 NE ARG A 8 -1.969 6.971 -14.000 1.00 72.43 N ATOM 139 CZ ARG A 8 -2.337 6.193 -15.013 1.00 14.25 C ATOM 140 NH1 ARG A 8 -1.973 6.495 -16.251 1.00 61.21 N ATOM 141 NH2 ARG A 8 -3.071 5.111 -14.787 1.00 14.13 N ATOM 0 H ARG A 8 1.009 7.977 -9.942 1.00 25.22 H new ATOM 0 HA ARG A 8 1.347 8.187 -12.729 1.00 52.12 H new ATOM 0 HB2 ARG A 8 -0.757 7.540 -11.628 1.00 4.03 H new ATOM 0 HB3 ARG A 8 -0.879 9.116 -10.872 1.00 4.03 H new ATOM 0 HG2 ARG A 8 -2.350 9.228 -12.711 1.00 70.32 H new ATOM 0 HG3 ARG A 8 -0.927 10.104 -13.241 1.00 70.32 H new ATOM 0 HD2 ARG A 8 -1.467 8.699 -15.068 1.00 62.34 H new ATOM 0 HD3 ARG A 8 -0.117 7.901 -14.287 1.00 62.34 H new ATOM 0 HE ARG A 8 -2.266 6.711 -13.060 1.00 72.43 H new ATOM 0 HH11 ARG A 8 -1.409 7.326 -16.428 1.00 61.21 H new ATOM 0 HH12 ARG A 8 -2.257 5.896 -17.026 1.00 61.21 H new ATOM 0 HH21 ARG A 8 -3.353 4.876 -13.835 1.00 14.13 H new ATOM 0 HH22 ARG A 8 -3.353 4.514 -15.565 1.00 14.13 H new ATOM 155 N LYS A 9 0.909 11.096 -11.198 1.00 41.03 N ATOM 156 CA LYS A 9 1.167 12.527 -11.309 1.00 64.24 C ATOM 157 C LYS A 9 2.661 12.800 -11.457 1.00 13.25 C ATOM 158 O LYS A 9 3.068 13.687 -12.207 1.00 54.34 O ATOM 159 CB LYS A 9 0.622 13.261 -10.082 1.00 40.14 C ATOM 160 CG LYS A 9 1.080 12.664 -8.763 1.00 12.00 C ATOM 161 CD LYS A 9 0.570 13.470 -7.580 1.00 22.43 C ATOM 162 CE LYS A 9 1.328 14.780 -7.429 1.00 62.43 C ATOM 163 NZ LYS A 9 2.749 14.557 -7.043 1.00 10.14 N ATOM 0 H LYS A 9 0.392 10.825 -10.361 1.00 41.03 H new ATOM 0 HA LYS A 9 0.658 12.895 -12.200 1.00 64.24 H new ATOM 0 HB2 LYS A 9 0.932 14.305 -10.126 1.00 40.14 H new ATOM 0 HB3 LYS A 9 -0.467 13.251 -10.117 1.00 40.14 H new ATOM 0 HG2 LYS A 9 0.725 11.636 -8.685 1.00 12.00 H new ATOM 0 HG3 LYS A 9 2.169 12.628 -8.737 1.00 12.00 H new ATOM 0 HD2 LYS A 9 -0.492 13.676 -7.710 1.00 22.43 H new ATOM 0 HD3 LYS A 9 0.671 12.883 -6.667 1.00 22.43 H new ATOM 0 HE2 LYS A 9 1.289 15.332 -8.368 1.00 62.43 H new ATOM 0 HE3 LYS A 9 0.839 15.398 -6.675 1.00 62.43 H new ATOM 0 HZ1 LYS A 9 3.146 15.437 -6.658 1.00 10.14 H new ATOM 0 HZ2 LYS A 9 2.800 13.809 -6.322 1.00 10.14 H new ATOM 0 HZ3 LYS A 9 3.295 14.268 -7.880 1.00 10.14 H new ATOM 177 N ILE A 10 3.472 12.032 -10.737 1.00 11.52 N ATOM 178 CA ILE A 10 4.920 12.191 -10.790 1.00 52.10 C ATOM 179 C ILE A 10 5.455 11.892 -12.186 1.00 73.53 C ATOM 180 O ILE A 10 6.077 12.744 -12.820 1.00 33.32 O ATOM 181 CB ILE A 10 5.625 11.272 -9.775 1.00 14.45 C ATOM 182 CG1 ILE A 10 5.137 11.575 -8.356 1.00 72.32 C ATOM 183 CG2 ILE A 10 7.134 11.439 -9.868 1.00 70.12 C ATOM 184 CD1 ILE A 10 5.419 10.463 -7.370 1.00 63.12 C ATOM 0 H ILE A 10 3.151 11.294 -10.110 1.00 11.52 H new ATOM 0 HA ILE A 10 5.133 13.230 -10.536 1.00 52.10 H new ATOM 0 HB ILE A 10 5.378 10.237 -10.012 1.00 14.45 H new ATOM 0 HG12 ILE A 10 5.613 12.491 -8.005 1.00 72.32 H new ATOM 0 HG13 ILE A 10 4.064 11.763 -8.382 1.00 72.32 H new ATOM 0 HG21 ILE A 10 7.618 10.783 -9.144 1.00 70.12 H new ATOM 0 HG22 ILE A 10 7.468 11.180 -10.873 1.00 70.12 H new ATOM 0 HG23 ILE A 10 7.399 12.474 -9.653 1.00 70.12 H new ATOM 0 HD11 ILE A 10 5.046 10.746 -6.386 1.00 63.12 H new ATOM 0 HD12 ILE A 10 4.921 9.551 -7.698 1.00 63.12 H new ATOM 0 HD13 ILE A 10 6.494 10.290 -7.315 1.00 63.12 H new ATOM 196 N ALA A 11 5.206 10.675 -12.661 1.00 4.23 N ATOM 197 CA ALA A 11 5.659 10.264 -13.984 1.00 24.03 C ATOM 198 C ALA A 11 5.140 11.211 -15.061 1.00 20.45 C ATOM 199 O ALA A 11 5.901 11.685 -15.904 1.00 45.11 O ATOM 200 CB ALA A 11 5.216 8.838 -14.274 1.00 22.44 C ATOM 0 H ALA A 11 4.693 9.957 -12.149 1.00 4.23 H new ATOM 0 HA ALA A 11 6.748 10.304 -13.997 1.00 24.03 H new ATOM 0 HB1 ALA A 11 5.561 8.544 -15.265 1.00 22.44 H new ATOM 0 HB2 ALA A 11 5.641 8.166 -13.528 1.00 22.44 H new ATOM 0 HB3 ALA A 11 4.128 8.780 -14.237 1.00 22.44 H new ATOM 206 N HIS A 12 3.839 11.481 -15.027 1.00 10.02 N ATOM 207 CA HIS A 12 3.218 12.372 -16.001 1.00 32.52 C ATOM 208 C HIS A 12 3.906 13.733 -16.008 1.00 14.40 C ATOM 209 O HIS A 12 4.390 14.189 -17.043 1.00 52.44 O ATOM 210 CB HIS A 12 1.730 12.540 -15.693 1.00 12.44 C ATOM 211 CG HIS A 12 0.860 12.525 -16.912 1.00 20.52 C ATOM 212 ND1 HIS A 12 0.634 11.389 -17.660 1.00 72.42 N ATOM 213 CD2 HIS A 12 0.158 13.514 -17.511 1.00 53.33 C ATOM 214 CE1 HIS A 12 -0.169 11.681 -18.668 1.00 64.32 C ATOM 215 NE2 HIS A 12 -0.473 12.964 -18.600 1.00 45.33 N ATOM 0 H HIS A 12 3.195 11.096 -14.336 1.00 10.02 H new ATOM 0 HA HIS A 12 3.328 11.925 -16.989 1.00 32.52 H new ATOM 0 HB2 HIS A 12 1.414 11.742 -15.022 1.00 12.44 H new ATOM 0 HB3 HIS A 12 1.581 13.480 -15.162 1.00 12.44 H new ATOM 0 HD2 HIS A 12 0.104 14.544 -17.192 1.00 53.33 H new ATOM 0 HE1 HIS A 12 -0.517 10.988 -19.420 1.00 64.32 H new ATOM 0 HE2 HIS A 12 -1.078 13.465 -19.250 1.00 45.33 H new ATOM 223 N ALA A 13 3.944 14.378 -14.846 1.00 71.33 N ATOM 224 CA ALA A 13 4.573 15.686 -14.719 1.00 2.31 C ATOM 225 C ALA A 13 5.987 15.674 -15.291 1.00 31.44 C ATOM 226 O ALA A 13 6.407 16.620 -15.957 1.00 14.15 O ATOM 227 CB ALA A 13 4.595 16.122 -13.261 1.00 62.32 C ATOM 0 H ALA A 13 3.546 14.015 -13.980 1.00 71.33 H new ATOM 0 HA ALA A 13 3.984 16.402 -15.292 1.00 2.31 H new ATOM 0 HB1 ALA A 13 5.068 17.101 -13.181 1.00 62.32 H new ATOM 0 HB2 ALA A 13 3.574 16.180 -12.883 1.00 62.32 H new ATOM 0 HB3 ALA A 13 5.159 15.398 -12.673 1.00 62.32 H new ATOM 233 N VAL A 14 6.718 14.595 -15.026 1.00 12.44 N ATOM 234 CA VAL A 14 8.085 14.459 -15.514 1.00 52.52 C ATOM 235 C VAL A 14 8.109 14.221 -17.020 1.00 21.33 C ATOM 236 O VAL A 14 9.053 14.612 -17.707 1.00 13.42 O ATOM 237 CB VAL A 14 8.820 13.304 -14.810 1.00 61.42 C ATOM 238 CG1 VAL A 14 10.218 13.131 -15.385 1.00 10.34 C ATOM 239 CG2 VAL A 14 8.877 13.545 -13.309 1.00 64.23 C ATOM 0 H VAL A 14 6.386 13.803 -14.476 1.00 12.44 H new ATOM 0 HA VAL A 14 8.597 15.395 -15.289 1.00 52.52 H new ATOM 0 HB VAL A 14 8.265 12.382 -14.986 1.00 61.42 H new ATOM 0 HG11 VAL A 14 10.722 12.310 -14.875 1.00 10.34 H new ATOM 0 HG12 VAL A 14 10.149 12.909 -16.450 1.00 10.34 H new ATOM 0 HG13 VAL A 14 10.786 14.050 -15.243 1.00 10.34 H new ATOM 0 HG21 VAL A 14 9.400 12.719 -12.827 1.00 64.23 H new ATOM 0 HG22 VAL A 14 9.408 14.476 -13.110 1.00 64.23 H new ATOM 0 HG23 VAL A 14 7.864 13.613 -12.913 1.00 64.23 H new ATOM 249 N LYS A 15 7.065 13.575 -17.528 1.00 14.43 N ATOM 250 CA LYS A 15 6.963 13.285 -18.953 1.00 23.20 C ATOM 251 C LYS A 15 6.482 14.509 -19.725 1.00 11.10 C ATOM 252 O LYS A 15 6.590 14.566 -20.950 1.00 61.31 O ATOM 253 CB LYS A 15 6.009 12.112 -19.189 1.00 12.12 C ATOM 254 CG LYS A 15 6.513 10.795 -18.625 1.00 72.22 C ATOM 255 CD LYS A 15 5.365 9.889 -18.213 1.00 34.10 C ATOM 256 CE LYS A 15 4.833 9.090 -19.393 1.00 45.13 C ATOM 257 NZ LYS A 15 4.302 7.764 -18.972 1.00 0.43 N ATOM 0 H LYS A 15 6.277 13.242 -16.973 1.00 14.43 H new ATOM 0 HA LYS A 15 7.955 13.017 -19.315 1.00 23.20 H new ATOM 0 HB2 LYS A 15 5.043 12.344 -18.740 1.00 12.12 H new ATOM 0 HB3 LYS A 15 5.843 11.999 -20.260 1.00 12.12 H new ATOM 0 HG2 LYS A 15 7.127 10.290 -19.371 1.00 72.22 H new ATOM 0 HG3 LYS A 15 7.153 10.988 -17.764 1.00 72.22 H new ATOM 0 HD2 LYS A 15 5.701 9.207 -17.432 1.00 34.10 H new ATOM 0 HD3 LYS A 15 4.561 10.490 -17.787 1.00 34.10 H new ATOM 0 HE2 LYS A 15 4.044 9.656 -19.889 1.00 45.13 H new ATOM 0 HE3 LYS A 15 5.630 8.947 -20.123 1.00 45.13 H new ATOM 0 HZ1 LYS A 15 3.949 7.251 -19.805 1.00 0.43 H new ATOM 0 HZ2 LYS A 15 5.061 7.213 -18.522 1.00 0.43 H new ATOM 0 HZ3 LYS A 15 3.525 7.900 -18.295 1.00 0.43 H new ATOM 271 N LYS A 16 5.951 15.489 -19.001 1.00 21.52 N ATOM 272 CA LYS A 16 5.455 16.714 -19.616 1.00 64.24 C ATOM 273 C LYS A 16 6.470 17.844 -19.473 1.00 70.31 C ATOM 274 O LYS A 16 6.794 18.527 -20.445 1.00 12.23 O ATOM 275 CB LYS A 16 4.125 17.125 -18.982 1.00 52.44 C ATOM 276 CG LYS A 16 3.486 18.336 -19.641 1.00 32.30 C ATOM 277 CD LYS A 16 2.061 18.547 -19.157 1.00 71.51 C ATOM 278 CE LYS A 16 1.685 20.020 -19.157 1.00 55.23 C ATOM 279 NZ LYS A 16 0.383 20.260 -18.475 1.00 0.33 N ATOM 0 H LYS A 16 5.853 15.458 -17.986 1.00 21.52 H new ATOM 0 HA LYS A 16 5.300 16.521 -20.678 1.00 64.24 H new ATOM 0 HB2 LYS A 16 3.432 16.285 -19.035 1.00 52.44 H new ATOM 0 HB3 LYS A 16 4.286 17.339 -17.926 1.00 52.44 H new ATOM 0 HG2 LYS A 16 4.080 19.224 -19.425 1.00 32.30 H new ATOM 0 HG3 LYS A 16 3.488 18.206 -20.723 1.00 32.30 H new ATOM 0 HD2 LYS A 16 1.373 17.995 -19.797 1.00 71.51 H new ATOM 0 HD3 LYS A 16 1.954 18.143 -18.150 1.00 71.51 H new ATOM 0 HE2 LYS A 16 2.467 20.594 -18.660 1.00 55.23 H new ATOM 0 HE3 LYS A 16 1.629 20.381 -20.184 1.00 55.23 H new ATOM 0 HZ1 LYS A 16 0.162 21.276 -18.496 1.00 0.33 H new ATOM 0 HZ2 LYS A 16 -0.368 19.732 -18.964 1.00 0.33 H new ATOM 0 HZ3 LYS A 16 0.444 19.940 -17.487 1.00 0.33 H new ATOM 293 N TYR A 17 6.969 18.034 -18.257 1.00 31.32 N ATOM 294 CA TYR A 17 7.946 19.082 -17.987 1.00 22.53 C ATOM 295 C TYR A 17 9.208 18.878 -18.820 1.00 72.22 C ATOM 296 O TYR A 17 9.622 19.764 -19.566 1.00 65.33 O ATOM 297 CB TYR A 17 8.302 19.105 -16.499 1.00 65.43 C ATOM 298 CG TYR A 17 7.489 20.095 -15.697 1.00 74.41 C ATOM 299 CD1 TYR A 17 6.226 19.762 -15.222 1.00 20.14 C ATOM 300 CD2 TYR A 17 7.981 21.363 -15.415 1.00 63.34 C ATOM 301 CE1 TYR A 17 5.478 20.663 -14.489 1.00 3.33 C ATOM 302 CE2 TYR A 17 7.241 22.270 -14.682 1.00 63.11 C ATOM 303 CZ TYR A 17 5.990 21.916 -14.221 1.00 65.32 C ATOM 304 OH TYR A 17 5.250 22.817 -13.492 1.00 13.14 O ATOM 0 H TYR A 17 6.713 17.476 -17.442 1.00 31.32 H new ATOM 0 HA TYR A 17 7.501 20.038 -18.263 1.00 22.53 H new ATOM 0 HB2 TYR A 17 8.157 18.108 -16.084 1.00 65.43 H new ATOM 0 HB3 TYR A 17 9.360 19.344 -16.391 1.00 65.43 H new ATOM 0 HD1 TYR A 17 5.822 18.782 -15.429 1.00 20.14 H new ATOM 0 HD2 TYR A 17 8.959 21.645 -15.775 1.00 63.34 H new ATOM 0 HE1 TYR A 17 4.498 20.388 -14.128 1.00 3.33 H new ATOM 0 HE2 TYR A 17 7.640 23.251 -14.471 1.00 63.11 H new ATOM 0 HH TYR A 17 5.755 23.651 -13.392 1.00 13.14 H new ATOM 314 N GLY A 18 9.814 17.702 -18.687 1.00 72.21 N ATOM 315 CA GLY A 18 11.021 17.401 -19.433 1.00 65.04 C ATOM 316 C GLY A 18 11.906 16.395 -18.724 1.00 2.32 C ATOM 317 O GLY A 18 12.626 15.630 -19.365 1.00 52.14 O ATOM 0 H GLY A 18 9.490 16.953 -18.076 1.00 72.21 H new ATOM 0 HA2 GLY A 18 10.750 17.013 -20.415 1.00 65.04 H new ATOM 0 HA3 GLY A 18 11.582 18.321 -19.597 1.00 65.04 H new