USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 138 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 1 LYS N :NH3+ -165:sc= -0.127 (180deg=-0.699) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.243 0.338 -1.282 1.00 4.41 N ATOM 2 CA LYS A 1 1.567 0.794 -1.690 1.00 30.01 C ATOM 3 C LYS A 1 2.595 -0.324 -1.549 1.00 32.31 C ATOM 4 O LYS A 1 2.766 -0.890 -0.469 1.00 11.20 O ATOM 5 CB LYS A 1 1.994 2.002 -0.853 1.00 33.24 C ATOM 6 CG LYS A 1 0.919 3.068 -0.731 1.00 33.12 C ATOM 7 CD LYS A 1 1.364 4.209 0.168 1.00 45.34 C ATOM 8 CE LYS A 1 2.191 5.231 -0.598 1.00 22.00 C ATOM 9 NZ LYS A 1 2.680 6.324 0.287 1.00 1.31 N ATOM 0 H1 LYS A 1 -0.475 1.011 -1.618 1.00 4.41 H new ATOM 0 H2 LYS A 1 0.057 -0.599 -1.692 1.00 4.41 H new ATOM 0 H3 LYS A 1 0.201 0.276 -0.245 1.00 4.41 H new ATOM 0 HA LYS A 1 1.515 1.086 -2.739 1.00 30.01 H new ATOM 0 HB2 LYS A 1 2.272 1.662 0.145 1.00 33.24 H new ATOM 0 HB3 LYS A 1 2.885 2.445 -1.298 1.00 33.24 H new ATOM 0 HG2 LYS A 1 0.677 3.456 -1.720 1.00 33.12 H new ATOM 0 HG3 LYS A 1 0.008 2.623 -0.331 1.00 33.12 H new ATOM 0 HD2 LYS A 1 0.490 4.696 0.599 1.00 45.34 H new ATOM 0 HD3 LYS A 1 1.950 3.813 0.998 1.00 45.34 H new ATOM 0 HE2 LYS A 1 3.041 4.734 -1.065 1.00 22.00 H new ATOM 0 HE3 LYS A 1 1.590 5.656 -1.402 1.00 22.00 H new ATOM 0 HZ1 LYS A 1 3.239 7.000 -0.272 1.00 1.31 H new ATOM 0 HZ2 LYS A 1 1.868 6.815 0.713 1.00 1.31 H new ATOM 0 HZ3 LYS A 1 3.275 5.922 1.039 1.00 1.31 H new ATOM 23 N TRP A 2 3.276 -0.637 -2.645 1.00 42.51 N ATOM 24 CA TRP A 2 4.289 -1.687 -2.642 1.00 55.43 C ATOM 25 C TRP A 2 5.669 -1.113 -2.942 1.00 10.33 C ATOM 26 O TRP A 2 5.821 0.093 -3.140 1.00 60.23 O ATOM 27 CB TRP A 2 3.937 -2.765 -3.669 1.00 2.32 C ATOM 28 CG TRP A 2 4.753 -2.679 -4.923 1.00 54.45 C ATOM 29 CD1 TRP A 2 4.664 -1.723 -5.895 1.00 14.43 C ATOM 30 CD2 TRP A 2 5.779 -3.585 -5.342 1.00 40.44 C ATOM 31 NE1 TRP A 2 5.573 -1.980 -6.892 1.00 51.23 N ATOM 32 CE2 TRP A 2 6.270 -3.116 -6.577 1.00 10.12 C ATOM 33 CE3 TRP A 2 6.333 -4.745 -4.794 1.00 54.41 C ATOM 34 CZ2 TRP A 2 7.286 -3.769 -7.270 1.00 10.24 C ATOM 35 CZ3 TRP A 2 7.341 -5.392 -5.483 1.00 53.42 C ATOM 36 CH2 TRP A 2 7.810 -4.902 -6.710 1.00 34.34 C ATOM 0 H TRP A 2 3.146 -0.179 -3.547 1.00 42.51 H new ATOM 0 HA TRP A 2 4.311 -2.134 -1.648 1.00 55.43 H new ATOM 0 HB2 TRP A 2 4.079 -3.747 -3.218 1.00 2.32 H new ATOM 0 HB3 TRP A 2 2.881 -2.682 -3.925 1.00 2.32 H new ATOM 0 HD1 TRP A 2 3.979 -0.888 -5.881 1.00 14.43 H new ATOM 0 HE1 TRP A 2 5.707 -1.416 -7.731 1.00 51.23 H new ATOM 0 HE3 TRP A 2 5.980 -5.129 -3.849 1.00 54.41 H new ATOM 0 HZ2 TRP A 2 7.648 -3.394 -8.216 1.00 10.24 H new ATOM 0 HZ3 TRP A 2 7.775 -6.290 -5.069 1.00 53.42 H new ATOM 0 HH2 TRP A 2 8.601 -5.429 -7.223 1.00 34.34 H new ATOM 47 N PHE A 3 6.673 -1.983 -2.973 1.00 12.11 N ATOM 48 CA PHE A 3 8.042 -1.562 -3.248 1.00 14.45 C ATOM 49 C PHE A 3 8.118 -0.779 -4.555 1.00 72.34 C ATOM 50 O PHE A 3 7.107 -0.571 -5.226 1.00 54.50 O ATOM 51 CB PHE A 3 8.969 -2.777 -3.313 1.00 34.15 C ATOM 52 CG PHE A 3 9.914 -2.873 -2.149 1.00 50.13 C ATOM 53 CD1 PHE A 3 10.778 -1.831 -1.854 1.00 12.31 C ATOM 54 CD2 PHE A 3 9.939 -4.006 -1.352 1.00 1.55 C ATOM 55 CE1 PHE A 3 11.649 -1.915 -0.784 1.00 72.40 C ATOM 56 CE2 PHE A 3 10.808 -4.096 -0.280 1.00 55.21 C ATOM 57 CZ PHE A 3 11.664 -3.050 0.003 1.00 23.02 C ATOM 0 H PHE A 3 6.564 -2.984 -2.811 1.00 12.11 H new ATOM 0 HA PHE A 3 8.365 -0.911 -2.436 1.00 14.45 H new ATOM 0 HB2 PHE A 3 8.365 -3.683 -3.356 1.00 34.15 H new ATOM 0 HB3 PHE A 3 9.546 -2.735 -4.237 1.00 34.15 H new ATOM 0 HD1 PHE A 3 10.771 -0.942 -2.468 1.00 12.31 H new ATOM 0 HD2 PHE A 3 9.273 -4.828 -1.570 1.00 1.55 H new ATOM 0 HE1 PHE A 3 12.316 -1.095 -0.564 1.00 72.40 H new ATOM 0 HE2 PHE A 3 10.817 -4.984 0.335 1.00 55.21 H new ATOM 0 HZ PHE A 3 12.344 -3.119 0.839 1.00 23.02 H new ATOM 67 N ARG A 4 9.324 -0.349 -4.911 1.00 12.30 N ATOM 68 CA ARG A 4 9.533 0.412 -6.137 1.00 14.10 C ATOM 69 C ARG A 4 8.993 -0.347 -7.346 1.00 44.41 C ATOM 70 O ARG A 4 9.320 -1.515 -7.556 1.00 2.14 O ATOM 71 CB ARG A 4 11.021 0.710 -6.330 1.00 74.14 C ATOM 72 CG ARG A 4 11.293 1.846 -7.303 1.00 70.53 C ATOM 73 CD ARG A 4 12.599 2.554 -6.981 1.00 1.35 C ATOM 74 NE ARG A 4 13.064 3.379 -8.093 1.00 32.22 N ATOM 75 CZ ARG A 4 13.666 2.888 -9.170 1.00 61.31 C ATOM 76 NH1 ARG A 4 13.875 1.583 -9.280 1.00 41.10 N ATOM 77 NH2 ARG A 4 14.060 3.702 -10.141 1.00 2.34 N ATOM 0 H ARG A 4 10.171 -0.515 -4.368 1.00 12.30 H new ATOM 0 HA ARG A 4 8.990 1.353 -6.049 1.00 14.10 H new ATOM 0 HB2 ARG A 4 11.462 0.957 -5.364 1.00 74.14 H new ATOM 0 HB3 ARG A 4 11.520 -0.191 -6.687 1.00 74.14 H new ATOM 0 HG2 ARG A 4 11.331 1.455 -8.320 1.00 70.53 H new ATOM 0 HG3 ARG A 4 10.472 2.562 -7.267 1.00 70.53 H new ATOM 0 HD2 ARG A 4 12.464 3.179 -6.098 1.00 1.35 H new ATOM 0 HD3 ARG A 4 13.361 1.814 -6.735 1.00 1.35 H new ATOM 0 HE ARG A 4 12.918 4.387 -8.039 1.00 32.22 H new ATOM 0 HH11 ARG A 4 13.573 0.954 -8.536 1.00 41.10 H new ATOM 0 HH12 ARG A 4 14.338 1.209 -10.108 1.00 41.10 H new ATOM 0 HH21 ARG A 4 13.901 4.706 -10.061 1.00 2.34 H new ATOM 0 HH22 ARG A 4 14.522 3.323 -10.968 1.00 2.34 H new ATOM 91 N VAL A 5 8.165 0.326 -8.139 1.00 30.20 N ATOM 92 CA VAL A 5 7.581 -0.284 -9.327 1.00 74.14 C ATOM 93 C VAL A 5 8.637 -0.519 -10.401 1.00 5.02 C ATOM 94 O VAL A 5 9.691 0.118 -10.400 1.00 11.45 O ATOM 95 CB VAL A 5 6.456 0.591 -9.912 1.00 43.24 C ATOM 96 CG1 VAL A 5 5.392 0.866 -8.861 1.00 74.24 C ATOM 97 CG2 VAL A 5 7.024 1.892 -10.460 1.00 64.32 C ATOM 0 H VAL A 5 7.884 1.294 -7.980 1.00 30.20 H new ATOM 0 HA VAL A 5 7.163 -1.242 -9.017 1.00 74.14 H new ATOM 0 HB VAL A 5 5.989 0.050 -10.735 1.00 43.24 H new ATOM 0 HG11 VAL A 5 4.606 1.485 -9.293 1.00 74.24 H new ATOM 0 HG12 VAL A 5 4.965 -0.077 -8.520 1.00 74.24 H new ATOM 0 HG13 VAL A 5 5.842 1.387 -8.016 1.00 74.24 H new ATOM 0 HG21 VAL A 5 6.216 2.498 -10.869 1.00 64.32 H new ATOM 0 HG22 VAL A 5 7.518 2.440 -9.658 1.00 64.32 H new ATOM 0 HG23 VAL A 5 7.746 1.671 -11.246 1.00 64.32 H new ATOM 107 N TYR A 6 8.349 -1.437 -11.316 1.00 60.31 N ATOM 108 CA TYR A 6 9.276 -1.758 -12.395 1.00 75.32 C ATOM 109 C TYR A 6 8.533 -1.936 -13.716 1.00 31.51 C ATOM 110 O TYR A 6 7.314 -2.106 -13.737 1.00 73.24 O ATOM 111 CB TYR A 6 10.059 -3.029 -12.062 1.00 73.31 C ATOM 112 CG TYR A 6 11.331 -3.185 -12.865 1.00 13.55 C ATOM 113 CD1 TYR A 6 12.471 -2.459 -12.543 1.00 1.33 C ATOM 114 CD2 TYR A 6 11.392 -4.056 -13.945 1.00 2.12 C ATOM 115 CE1 TYR A 6 13.635 -2.597 -13.273 1.00 45.43 C ATOM 116 CE2 TYR A 6 12.553 -4.201 -14.680 1.00 74.41 C ATOM 117 CZ TYR A 6 13.671 -3.470 -14.341 1.00 3.53 C ATOM 118 OH TYR A 6 14.829 -3.610 -15.072 1.00 32.55 O ATOM 0 H TYR A 6 7.481 -1.972 -11.333 1.00 60.31 H new ATOM 0 HA TYR A 6 9.974 -0.927 -12.500 1.00 75.32 H new ATOM 0 HB2 TYR A 6 10.308 -3.025 -11.001 1.00 73.31 H new ATOM 0 HB3 TYR A 6 9.421 -3.895 -12.237 1.00 73.31 H new ATOM 0 HD1 TYR A 6 12.446 -1.775 -11.708 1.00 1.33 H new ATOM 0 HD2 TYR A 6 10.518 -4.629 -14.215 1.00 2.12 H new ATOM 0 HE1 TYR A 6 14.512 -2.025 -13.010 1.00 45.43 H new ATOM 0 HE2 TYR A 6 12.584 -4.884 -15.516 1.00 74.41 H new ATOM 0 HH TYR A 6 14.687 -4.264 -15.788 1.00 32.55 H new ATOM 128 N ARG A 7 9.278 -1.897 -14.816 1.00 33.11 N ATOM 129 CA ARG A 7 8.691 -2.054 -16.142 1.00 4.55 C ATOM 130 C ARG A 7 8.239 -3.493 -16.369 1.00 55.24 C ATOM 131 O ARG A 7 9.059 -4.403 -16.479 1.00 3.42 O ATOM 132 CB ARG A 7 9.699 -1.648 -17.219 1.00 54.11 C ATOM 133 CG ARG A 7 9.900 -0.145 -17.330 1.00 73.41 C ATOM 134 CD ARG A 7 10.790 0.381 -16.216 1.00 1.45 C ATOM 135 NE ARG A 7 11.253 1.741 -16.481 1.00 34.02 N ATOM 136 CZ ARG A 7 11.807 2.521 -15.560 1.00 12.52 C ATOM 137 NH1 ARG A 7 11.967 2.079 -14.320 1.00 61.03 N ATOM 138 NH2 ARG A 7 12.203 3.747 -15.878 1.00 54.32 N ATOM 0 H ARG A 7 10.289 -1.758 -14.816 1.00 33.11 H new ATOM 0 HA ARG A 7 7.819 -1.404 -16.206 1.00 4.55 H new ATOM 0 HB2 ARG A 7 10.658 -2.119 -17.003 1.00 54.11 H new ATOM 0 HB3 ARG A 7 9.364 -2.033 -18.182 1.00 54.11 H new ATOM 0 HG2 ARG A 7 10.345 0.093 -18.296 1.00 73.41 H new ATOM 0 HG3 ARG A 7 8.933 0.356 -17.292 1.00 73.41 H new ATOM 0 HD2 ARG A 7 10.241 0.362 -15.274 1.00 1.45 H new ATOM 0 HD3 ARG A 7 11.650 -0.278 -16.097 1.00 1.45 H new ATOM 0 HE ARG A 7 11.145 2.112 -17.425 1.00 34.02 H new ATOM 0 HH11 ARG A 7 11.664 1.137 -14.071 1.00 61.03 H new ATOM 0 HH12 ARG A 7 12.393 2.681 -13.615 1.00 61.03 H new ATOM 0 HH21 ARG A 7 12.082 4.091 -16.831 1.00 54.32 H new ATOM 0 HH22 ARG A 7 12.628 4.345 -15.170 1.00 54.32 H new ATOM 152 N GLY A 8 6.926 -3.691 -16.439 1.00 55.23 N ATOM 153 CA GLY A 8 6.386 -5.021 -16.653 1.00 23.11 C ATOM 154 C GLY A 8 5.172 -5.300 -15.789 1.00 61.14 C ATOM 155 O GLY A 8 4.375 -6.187 -16.096 1.00 22.32 O ATOM 0 H GLY A 8 6.227 -2.954 -16.351 1.00 55.23 H new ATOM 0 HA2 GLY A 8 6.115 -5.135 -17.703 1.00 23.11 H new ATOM 0 HA3 GLY A 8 7.157 -5.761 -16.441 1.00 23.11 H new ATOM 159 N ILE A 9 5.031 -4.543 -14.707 1.00 4.41 N ATOM 160 CA ILE A 9 3.906 -4.714 -13.797 1.00 10.35 C ATOM 161 C ILE A 9 3.336 -3.366 -13.367 1.00 44.11 C ATOM 162 O ILE A 9 4.067 -2.491 -12.902 1.00 63.01 O ATOM 163 CB ILE A 9 4.312 -5.510 -12.542 1.00 44.32 C ATOM 164 CG1 ILE A 9 3.107 -5.701 -11.620 1.00 75.21 C ATOM 165 CG2 ILE A 9 5.441 -4.801 -11.808 1.00 15.13 C ATOM 166 CD1 ILE A 9 2.002 -6.533 -12.234 1.00 64.11 C ATOM 0 H ILE A 9 5.682 -3.805 -14.439 1.00 4.41 H new ATOM 0 HA ILE A 9 3.144 -5.272 -14.341 1.00 10.35 H new ATOM 0 HB ILE A 9 4.667 -6.493 -12.852 1.00 44.32 H new ATOM 0 HG12 ILE A 9 3.438 -6.176 -10.696 1.00 75.21 H new ATOM 0 HG13 ILE A 9 2.708 -4.723 -11.350 1.00 75.21 H new ATOM 0 HG21 ILE A 9 5.717 -5.375 -10.924 1.00 15.13 H new ATOM 0 HG22 ILE A 9 6.304 -4.712 -12.467 1.00 15.13 H new ATOM 0 HG23 ILE A 9 5.111 -3.807 -11.507 1.00 15.13 H new ATOM 0 HD11 ILE A 9 1.180 -6.627 -11.524 1.00 64.11 H new ATOM 0 HD12 ILE A 9 1.644 -6.049 -13.142 1.00 64.11 H new ATOM 0 HD13 ILE A 9 2.385 -7.524 -12.478 1.00 64.11 H new ATOM 178 N TYR A 10 2.027 -3.206 -13.525 1.00 22.14 N ATOM 179 CA TYR A 10 1.359 -1.964 -13.154 1.00 33.52 C ATOM 180 C TYR A 10 1.154 -1.886 -11.644 1.00 12.10 C ATOM 181 O TYR A 10 0.355 -2.630 -11.075 1.00 53.12 O ATOM 182 CB TYR A 10 0.011 -1.853 -13.869 1.00 43.20 C ATOM 183 CG TYR A 10 0.123 -1.872 -15.377 1.00 34.22 C ATOM 184 CD1 TYR A 10 0.115 -3.072 -16.078 1.00 53.21 C ATOM 185 CD2 TYR A 10 0.237 -0.691 -16.100 1.00 72.50 C ATOM 186 CE1 TYR A 10 0.217 -3.095 -17.456 1.00 11.54 C ATOM 187 CE2 TYR A 10 0.338 -0.705 -17.478 1.00 11.43 C ATOM 188 CZ TYR A 10 0.328 -1.908 -18.151 1.00 32.52 C ATOM 189 OH TYR A 10 0.430 -1.926 -19.523 1.00 52.20 O ATOM 0 H TYR A 10 1.407 -3.920 -13.907 1.00 22.14 H new ATOM 0 HA TYR A 10 1.995 -1.133 -13.460 1.00 33.52 H new ATOM 0 HB2 TYR A 10 -0.629 -2.676 -13.550 1.00 43.20 H new ATOM 0 HB3 TYR A 10 -0.479 -0.930 -13.561 1.00 43.20 H new ATOM 0 HD1 TYR A 10 0.028 -4.002 -15.537 1.00 53.21 H new ATOM 0 HD2 TYR A 10 0.247 0.253 -15.576 1.00 72.50 H new ATOM 0 HE1 TYR A 10 0.210 -4.036 -17.986 1.00 11.54 H new ATOM 0 HE2 TYR A 10 0.424 0.222 -18.025 1.00 11.43 H new ATOM 0 HH TYR A 10 0.500 -1.008 -19.858 1.00 52.20 H new ATOM 199 N ARG A 11 1.881 -0.978 -11.001 1.00 65.42 N ATOM 200 CA ARG A 11 1.781 -0.802 -9.558 1.00 1.45 C ATOM 201 C ARG A 11 2.206 0.606 -9.151 1.00 45.43 C ATOM 202 O ARG A 11 2.581 1.420 -9.996 1.00 14.32 O ATOM 203 CB ARG A 11 2.646 -1.836 -8.834 1.00 52.23 C ATOM 204 CG ARG A 11 2.011 -3.215 -8.760 1.00 4.03 C ATOM 205 CD ARG A 11 2.448 -3.962 -7.509 1.00 53.10 C ATOM 206 NE ARG A 11 1.424 -4.893 -7.043 1.00 20.42 N ATOM 207 CZ ARG A 11 0.312 -4.514 -6.423 1.00 4.34 C ATOM 208 NH1 ARG A 11 0.082 -3.228 -6.196 1.00 1.21 N ATOM 209 NH2 ARG A 11 -0.572 -5.421 -6.028 1.00 62.03 N ATOM 0 H ARG A 11 2.546 -0.353 -11.457 1.00 65.42 H new ATOM 0 HA ARG A 11 0.739 -0.946 -9.272 1.00 1.45 H new ATOM 0 HB2 ARG A 11 3.607 -1.914 -9.343 1.00 52.23 H new ATOM 0 HB3 ARG A 11 2.849 -1.484 -7.823 1.00 52.23 H new ATOM 0 HG2 ARG A 11 0.925 -3.118 -8.767 1.00 4.03 H new ATOM 0 HG3 ARG A 11 2.285 -3.791 -9.644 1.00 4.03 H new ATOM 0 HD2 ARG A 11 3.368 -4.509 -7.716 1.00 53.10 H new ATOM 0 HD3 ARG A 11 2.673 -3.246 -6.719 1.00 53.10 H new ATOM 0 HE ARG A 11 1.571 -5.890 -7.202 1.00 20.42 H new ATOM 0 HH11 ARG A 11 0.760 -2.528 -6.498 1.00 1.21 H new ATOM 0 HH12 ARG A 11 -0.772 -2.939 -5.720 1.00 1.21 H new ATOM 0 HH21 ARG A 11 -0.398 -6.411 -6.200 1.00 62.03 H new ATOM 0 HH22 ARG A 11 -1.425 -5.128 -5.552 1.00 62.03 H new ATOM 223 N ARG A 12 2.146 0.886 -7.853 1.00 72.05 N ATOM 224 CA ARG A 12 2.523 2.196 -7.336 1.00 31.44 C ATOM 225 C ARG A 12 3.291 2.061 -6.024 1.00 44.03 C ATOM 226 O ARG A 12 2.961 1.226 -5.182 1.00 73.25 O ATOM 227 CB ARG A 12 1.279 3.061 -7.124 1.00 5.31 C ATOM 228 CG ARG A 12 1.566 4.377 -6.418 1.00 60.50 C ATOM 229 CD ARG A 12 0.472 5.400 -6.681 1.00 30.54 C ATOM 230 NE ARG A 12 -0.069 5.952 -5.442 1.00 12.32 N ATOM 231 CZ ARG A 12 -0.927 5.305 -4.661 1.00 72.24 C ATOM 232 NH1 ARG A 12 -1.339 4.088 -4.990 1.00 11.14 N ATOM 233 NH2 ARG A 12 -1.375 5.874 -3.550 1.00 3.44 N ATOM 0 H ARG A 12 1.840 0.223 -7.141 1.00 72.05 H new ATOM 0 HA ARG A 12 3.171 2.676 -8.069 1.00 31.44 H new ATOM 0 HB2 ARG A 12 0.822 3.269 -8.092 1.00 5.31 H new ATOM 0 HB3 ARG A 12 0.550 2.498 -6.542 1.00 5.31 H new ATOM 0 HG2 ARG A 12 1.654 4.204 -5.345 1.00 60.50 H new ATOM 0 HG3 ARG A 12 2.524 4.772 -6.757 1.00 60.50 H new ATOM 0 HD2 ARG A 12 0.871 6.208 -7.294 1.00 30.54 H new ATOM 0 HD3 ARG A 12 -0.331 4.934 -7.251 1.00 30.54 H new ATOM 0 HE ARG A 12 0.228 6.886 -5.161 1.00 12.32 H new ATOM 0 HH11 ARG A 12 -0.997 3.647 -5.844 1.00 11.14 H new ATOM 0 HH12 ARG A 12 -1.998 3.593 -4.389 1.00 11.14 H new ATOM 0 HH21 ARG A 12 -1.061 6.810 -3.294 1.00 3.44 H new ATOM 0 HH22 ARG A 12 -2.034 5.376 -2.952 1.00 3.44 H new ATOM 247 N ARG A 13 4.318 2.888 -5.859 1.00 4.23 N ATOM 248 CA ARG A 13 5.135 2.860 -4.651 1.00 52.32 C ATOM 249 C ARG A 13 4.277 3.087 -3.410 1.00 2.14 C ATOM 250 O ARG A 13 3.240 3.747 -3.472 1.00 51.20 O ATOM 251 CB ARG A 13 6.232 3.923 -4.727 1.00 42.52 C ATOM 252 CG ARG A 13 7.528 3.419 -5.341 1.00 73.23 C ATOM 253 CD ARG A 13 8.671 4.395 -5.111 1.00 32.21 C ATOM 254 NE ARG A 13 8.937 4.600 -3.690 1.00 25.43 N ATOM 255 CZ ARG A 13 9.643 3.756 -2.945 1.00 61.52 C ATOM 256 NH1 ARG A 13 10.150 2.656 -3.484 1.00 64.45 N ATOM 257 NH2 ARG A 13 9.843 4.011 -1.659 1.00 12.24 N ATOM 0 H ARG A 13 4.604 3.585 -6.546 1.00 4.23 H new ATOM 0 HA ARG A 13 5.597 1.876 -4.577 1.00 52.32 H new ATOM 0 HB2 ARG A 13 5.868 4.768 -5.312 1.00 42.52 H new ATOM 0 HB3 ARG A 13 6.436 4.295 -3.723 1.00 42.52 H new ATOM 0 HG2 ARG A 13 7.783 2.451 -4.911 1.00 73.23 H new ATOM 0 HG3 ARG A 13 7.389 3.266 -6.411 1.00 73.23 H new ATOM 0 HD2 ARG A 13 9.571 4.020 -5.598 1.00 32.21 H new ATOM 0 HD3 ARG A 13 8.431 5.351 -5.577 1.00 32.21 H new ATOM 0 HE ARG A 13 8.560 5.437 -3.245 1.00 25.43 H new ATOM 0 HH11 ARG A 13 9.999 2.456 -4.473 1.00 64.45 H new ATOM 0 HH12 ARG A 13 10.692 2.010 -2.910 1.00 64.45 H new ATOM 0 HH21 ARG A 13 9.455 4.856 -1.240 1.00 12.24 H new ATOM 0 HH22 ARG A 13 10.385 3.362 -1.089 1.00 12.24 H new TER 271 ARG A 13