USER MOD reduce.3.24.130724 H: found=0, std=0, add=127, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 125 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+ 133:sc=-0.00548 (180deg=-0.299) 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 0.502 0.436 -0.802 1.00 13.22 N ATOM 2 CA LYS A 1 1.639 0.705 -1.674 1.00 11.01 C ATOM 3 C LYS A 1 2.689 -0.395 -1.554 1.00 34.12 C ATOM 4 O LYS A 1 2.916 -0.933 -0.470 1.00 71.22 O ATOM 5 CB LYS A 1 2.263 2.060 -1.330 1.00 74.51 C ATOM 6 CG LYS A 1 2.837 2.126 0.074 1.00 24.53 C ATOM 7 CD LYS A 1 3.270 3.537 0.434 1.00 64.02 C ATOM 8 CE LYS A 1 4.689 3.821 -0.035 1.00 51.45 C ATOM 9 NZ LYS A 1 5.701 3.415 0.979 1.00 53.41 N ATOM 0 H1 LYS A 1 0.258 1.298 -0.274 1.00 13.22 H new ATOM 0 H2 LYS A 1 -0.313 0.139 -1.376 1.00 13.22 H new ATOM 0 H3 LYS A 1 0.749 -0.321 -0.133 1.00 13.22 H new ATOM 0 HA LYS A 1 1.278 0.728 -2.702 1.00 11.01 H new ATOM 0 HB2 LYS A 1 3.054 2.279 -2.047 1.00 74.51 H new ATOM 0 HB3 LYS A 1 1.507 2.837 -1.441 1.00 74.51 H new ATOM 0 HG2 LYS A 1 2.091 1.780 0.790 1.00 24.53 H new ATOM 0 HG3 LYS A 1 3.690 1.452 0.151 1.00 24.53 H new ATOM 0 HD2 LYS A 1 2.586 4.255 -0.018 1.00 64.02 H new ATOM 0 HD3 LYS A 1 3.208 3.673 1.514 1.00 64.02 H new ATOM 0 HE2 LYS A 1 4.876 3.289 -0.968 1.00 51.45 H new ATOM 0 HE3 LYS A 1 4.795 4.885 -0.248 1.00 51.45 H new ATOM 0 HZ1 LYS A 1 6.655 3.625 0.621 1.00 53.41 H new ATOM 0 HZ2 LYS A 1 5.539 3.941 1.861 1.00 53.41 H new ATOM 0 HZ3 LYS A 1 5.618 2.395 1.164 1.00 53.41 H new ATOM 23 N TRP A 2 3.326 -0.723 -2.672 1.00 53.10 N ATOM 24 CA TRP A 2 4.353 -1.758 -2.691 1.00 31.22 C ATOM 25 C TRP A 2 5.717 -1.166 -3.026 1.00 1.53 C ATOM 26 O TRP A 2 5.847 0.041 -3.232 1.00 12.43 O ATOM 27 CB TRP A 2 3.992 -2.845 -3.705 1.00 42.21 C ATOM 28 CG TRP A 2 4.775 -2.751 -4.980 1.00 24.35 C ATOM 29 CD1 TRP A 2 4.649 -1.800 -5.951 1.00 72.13 C ATOM 30 CD2 TRP A 2 5.804 -3.644 -5.421 1.00 3.14 C ATOM 31 NE1 TRP A 2 5.537 -2.048 -6.970 1.00 2.40 N ATOM 32 CE2 TRP A 2 6.258 -3.173 -6.668 1.00 41.51 C ATOM 33 CE3 TRP A 2 6.388 -4.794 -4.882 1.00 52.14 C ATOM 34 CZ2 TRP A 2 7.266 -3.813 -7.383 1.00 63.15 C ATOM 35 CZ3 TRP A 2 7.388 -5.429 -5.594 1.00 1.31 C ATOM 36 CH2 TRP A 2 7.820 -4.937 -6.833 1.00 12.00 C ATOM 0 H TRP A 2 3.150 -0.287 -3.577 1.00 53.10 H new ATOM 0 HA TRP A 2 4.405 -2.201 -1.697 1.00 31.22 H new ATOM 0 HB2 TRP A 2 4.161 -3.823 -3.254 1.00 42.21 H new ATOM 0 HB3 TRP A 2 2.928 -2.779 -3.934 1.00 42.21 H new ATOM 0 HD1 TRP A 2 3.954 -0.974 -5.923 1.00 72.13 H new ATOM 0 HE1 TRP A 2 5.642 -1.486 -7.814 1.00 2.40 H new ATOM 0 HE3 TRP A 2 6.064 -5.179 -3.927 1.00 52.14 H new ATOM 0 HZ2 TRP A 2 7.599 -3.436 -8.339 1.00 63.15 H new ATOM 0 HZ3 TRP A 2 7.844 -6.320 -5.188 1.00 1.31 H new ATOM 0 HH2 TRP A 2 8.605 -5.455 -7.364 1.00 12.00 H new ATOM 47 N PHE A 3 6.732 -2.021 -3.079 1.00 24.33 N ATOM 48 CA PHE A 3 8.088 -1.581 -3.388 1.00 72.22 C ATOM 49 C PHE A 3 8.121 -0.802 -4.700 1.00 34.40 C ATOM 50 O PHE A 3 7.090 -0.611 -5.346 1.00 45.42 O ATOM 51 CB PHE A 3 9.030 -2.783 -3.472 1.00 65.51 C ATOM 52 CG PHE A 3 10.006 -2.861 -2.332 1.00 74.33 C ATOM 53 CD1 PHE A 3 10.861 -1.805 -2.061 1.00 73.44 C ATOM 54 CD2 PHE A 3 10.067 -3.991 -1.532 1.00 43.11 C ATOM 55 CE1 PHE A 3 11.759 -1.874 -1.013 1.00 40.31 C ATOM 56 CE2 PHE A 3 10.963 -4.065 -0.482 1.00 41.42 C ATOM 57 CZ PHE A 3 11.811 -3.005 -0.223 1.00 71.32 C ATOM 0 H PHE A 3 6.642 -3.023 -2.912 1.00 24.33 H new ATOM 0 HA PHE A 3 8.421 -0.922 -2.586 1.00 72.22 H new ATOM 0 HB2 PHE A 3 8.438 -3.698 -3.496 1.00 65.51 H new ATOM 0 HB3 PHE A 3 9.583 -2.737 -4.410 1.00 65.51 H new ATOM 0 HD1 PHE A 3 10.825 -0.918 -2.676 1.00 73.44 H new ATOM 0 HD2 PHE A 3 9.407 -4.823 -1.731 1.00 43.11 H new ATOM 0 HE1 PHE A 3 12.420 -1.044 -0.812 1.00 40.31 H new ATOM 0 HE2 PHE A 3 11.000 -4.950 0.135 1.00 41.42 H new ATOM 0 HZ PHE A 3 12.513 -3.061 0.596 1.00 71.32 H new ATOM 67 N ARG A 4 9.311 -0.356 -5.086 1.00 42.33 N ATOM 68 CA ARG A 4 9.479 0.404 -6.319 1.00 71.24 C ATOM 69 C ARG A 4 8.922 -0.367 -7.513 1.00 21.12 C ATOM 70 O ARG A 4 9.258 -1.532 -7.724 1.00 63.41 O ATOM 71 CB ARG A 4 10.957 0.723 -6.550 1.00 2.12 C ATOM 72 CG ARG A 4 11.415 2.007 -5.878 1.00 13.41 C ATOM 73 CD ARG A 4 11.147 1.979 -4.381 1.00 54.33 C ATOM 74 NE ARG A 4 12.015 2.899 -3.652 1.00 43.53 N ATOM 75 CZ ARG A 4 12.123 2.915 -2.328 1.00 64.14 C ATOM 76 NH1 ARG A 4 11.421 2.064 -1.593 1.00 4.23 N ATOM 77 NH2 ARG A 4 12.936 3.782 -1.738 1.00 15.41 N ATOM 0 H ARG A 4 10.174 -0.508 -4.563 1.00 42.33 H new ATOM 0 HA ARG A 4 8.924 1.337 -6.219 1.00 71.24 H new ATOM 0 HB2 ARG A 4 11.561 -0.106 -6.181 1.00 2.12 H new ATOM 0 HB3 ARG A 4 11.141 0.798 -7.622 1.00 2.12 H new ATOM 0 HG2 ARG A 4 12.481 2.152 -6.055 1.00 13.41 H new ATOM 0 HG3 ARG A 4 10.899 2.857 -6.325 1.00 13.41 H new ATOM 0 HD2 ARG A 4 10.105 2.239 -4.194 1.00 54.33 H new ATOM 0 HD3 ARG A 4 11.295 0.967 -4.005 1.00 54.33 H new ATOM 0 HE ARG A 4 12.569 3.566 -4.189 1.00 43.53 H new ATOM 0 HH11 ARG A 4 10.797 1.395 -2.044 1.00 4.23 H new ATOM 0 HH12 ARG A 4 11.505 2.078 -0.577 1.00 4.23 H new ATOM 0 HH21 ARG A 4 13.479 4.437 -2.301 1.00 15.41 H new ATOM 0 HH22 ARG A 4 13.018 3.794 -0.721 1.00 15.41 H new ATOM 91 N VAL A 5 8.068 0.291 -8.290 1.00 1.51 N ATOM 92 CA VAL A 5 7.465 -0.331 -9.462 1.00 72.12 C ATOM 93 C VAL A 5 8.504 -0.576 -10.550 1.00 40.05 C ATOM 94 O VAL A 5 9.552 0.070 -10.580 1.00 14.32 O ATOM 95 CB VAL A 5 6.330 0.537 -10.037 1.00 40.14 C ATOM 96 CG1 VAL A 5 5.285 0.825 -8.971 1.00 35.34 C ATOM 97 CG2 VAL A 5 6.888 1.831 -10.611 1.00 70.33 C ATOM 0 H VAL A 5 7.778 1.256 -8.129 1.00 1.51 H new ATOM 0 HA VAL A 5 7.052 -1.286 -9.136 1.00 72.12 H new ATOM 0 HB VAL A 5 5.848 -0.014 -10.844 1.00 40.14 H new ATOM 0 HG11 VAL A 5 4.491 1.439 -9.396 1.00 35.34 H new ATOM 0 HG12 VAL A 5 4.864 -0.114 -8.611 1.00 35.34 H new ATOM 0 HG13 VAL A 5 5.750 1.356 -8.140 1.00 35.34 H new ATOM 0 HG21 VAL A 5 6.072 2.432 -11.013 1.00 70.33 H new ATOM 0 HG22 VAL A 5 7.396 2.389 -9.824 1.00 70.33 H new ATOM 0 HG23 VAL A 5 7.596 1.600 -11.407 1.00 70.33 H new ATOM 107 N TYR A 6 8.207 -1.513 -11.444 1.00 41.21 N ATOM 108 CA TYR A 6 9.117 -1.845 -12.534 1.00 54.02 C ATOM 109 C TYR A 6 8.362 -1.968 -13.855 1.00 4.33 C ATOM 110 O TYR A 6 7.136 -2.070 -13.875 1.00 33.14 O ATOM 111 CB TYR A 6 9.853 -3.151 -12.232 1.00 5.24 C ATOM 112 CG TYR A 6 11.103 -3.347 -13.061 1.00 35.43 C ATOM 113 CD1 TYR A 6 12.291 -2.710 -12.724 1.00 54.01 C ATOM 114 CD2 TYR A 6 11.095 -4.169 -14.181 1.00 33.33 C ATOM 115 CE1 TYR A 6 13.434 -2.886 -13.479 1.00 2.11 C ATOM 116 CE2 TYR A 6 12.234 -4.352 -14.940 1.00 71.24 C ATOM 117 CZ TYR A 6 13.401 -3.708 -14.586 1.00 31.33 C ATOM 118 OH TYR A 6 14.537 -3.887 -15.341 1.00 5.22 O ATOM 0 H TYR A 6 7.343 -2.056 -11.435 1.00 41.21 H new ATOM 0 HA TYR A 6 9.844 -1.038 -12.625 1.00 54.02 H new ATOM 0 HB2 TYR A 6 10.121 -3.172 -11.176 1.00 5.24 H new ATOM 0 HB3 TYR A 6 9.177 -3.988 -12.406 1.00 5.24 H new ATOM 0 HD1 TYR A 6 12.321 -2.066 -11.857 1.00 54.01 H new ATOM 0 HD2 TYR A 6 10.183 -4.673 -14.463 1.00 33.33 H new ATOM 0 HE1 TYR A 6 14.349 -2.383 -13.204 1.00 2.11 H new ATOM 0 HE2 TYR A 6 12.211 -4.996 -15.807 1.00 71.24 H new ATOM 0 HH TYR A 6 14.344 -4.496 -16.084 1.00 5.22 H new ATOM 128 N ARG A 7 9.106 -1.957 -14.956 1.00 72.23 N ATOM 129 CA ARG A 7 8.509 -2.067 -16.282 1.00 11.31 C ATOM 130 C ARG A 7 8.027 -3.490 -16.545 1.00 74.21 C ATOM 131 O ARG A 7 8.829 -4.411 -16.695 1.00 10.33 O ATOM 132 CB ARG A 7 9.518 -1.652 -17.355 1.00 33.14 C ATOM 133 CG ARG A 7 9.764 -0.153 -17.413 1.00 35.23 C ATOM 134 CD ARG A 7 10.671 0.307 -16.282 1.00 73.32 C ATOM 135 NE ARG A 7 11.401 1.524 -16.627 1.00 34.22 N ATOM 136 CZ ARG A 7 11.940 2.337 -15.726 1.00 12.42 C ATOM 137 NH1 ARG A 7 11.832 2.065 -14.433 1.00 32.32 N ATOM 138 NH2 ARG A 7 12.589 3.426 -16.118 1.00 0.34 N ATOM 0 H ARG A 7 10.123 -1.873 -14.956 1.00 72.23 H new ATOM 0 HA ARG A 7 7.650 -1.398 -16.323 1.00 11.31 H new ATOM 0 HB2 ARG A 7 10.464 -2.160 -17.168 1.00 33.14 H new ATOM 0 HB3 ARG A 7 9.161 -1.991 -18.328 1.00 33.14 H new ATOM 0 HG2 ARG A 7 10.215 0.106 -18.371 1.00 35.23 H new ATOM 0 HG3 ARG A 7 8.812 0.375 -17.356 1.00 35.23 H new ATOM 0 HD2 ARG A 7 10.074 0.484 -15.387 1.00 73.32 H new ATOM 0 HD3 ARG A 7 11.380 -0.485 -16.041 1.00 73.32 H new ATOM 0 HE ARG A 7 11.502 1.762 -17.614 1.00 34.22 H new ATOM 0 HH11 ARG A 7 11.334 1.229 -14.128 1.00 32.32 H new ATOM 0 HH12 ARG A 7 12.247 2.692 -13.744 1.00 32.32 H new ATOM 0 HH21 ARG A 7 12.674 3.639 -17.112 1.00 0.34 H new ATOM 0 HH22 ARG A 7 13.003 4.050 -15.425 1.00 0.34 H new ATOM 152 N GLY A 8 6.709 -3.663 -16.600 1.00 3.13 N ATOM 153 CA GLY A 8 6.143 -4.976 -16.844 1.00 72.40 C ATOM 154 C GLY A 8 4.938 -5.260 -15.970 1.00 14.15 C ATOM 155 O GLY A 8 4.088 -6.080 -16.319 1.00 25.53 O ATOM 0 H GLY A 8 6.024 -2.917 -16.480 1.00 3.13 H new ATOM 0 HA2 GLY A 8 5.854 -5.055 -17.892 1.00 72.40 H new ATOM 0 HA3 GLY A 8 6.904 -5.735 -16.665 1.00 72.40 H new ATOM 159 N ILE A 9 4.863 -4.581 -14.830 1.00 21.34 N ATOM 160 CA ILE A 9 3.753 -4.765 -13.903 1.00 22.32 C ATOM 161 C ILE A 9 3.168 -3.424 -13.473 1.00 72.41 C ATOM 162 O ILE A 9 3.889 -2.540 -13.010 1.00 33.32 O ATOM 163 CB ILE A 9 4.190 -5.547 -12.650 1.00 33.31 C ATOM 164 CG1 ILE A 9 3.003 -5.742 -11.704 1.00 74.35 C ATOM 165 CG2 ILE A 9 5.324 -4.822 -11.942 1.00 24.43 C ATOM 166 CD1 ILE A 9 1.889 -6.578 -12.297 1.00 3.32 C ATOM 0 H ILE A 9 5.558 -3.899 -14.526 1.00 21.34 H new ATOM 0 HA ILE A 9 2.992 -5.338 -14.432 1.00 22.32 H new ATOM 0 HB ILE A 9 4.549 -6.528 -12.959 1.00 33.31 H new ATOM 0 HG12 ILE A 9 3.353 -6.216 -10.787 1.00 74.35 H new ATOM 0 HG13 ILE A 9 2.606 -4.766 -11.426 1.00 74.35 H new ATOM 0 HG21 ILE A 9 5.622 -5.387 -11.059 1.00 24.43 H new ATOM 0 HG22 ILE A 9 6.175 -4.730 -12.617 1.00 24.43 H new ATOM 0 HG23 ILE A 9 4.990 -3.829 -11.642 1.00 24.43 H new ATOM 0 HD11 ILE A 9 1.081 -6.675 -11.572 1.00 3.32 H new ATOM 0 HD12 ILE A 9 1.512 -6.095 -13.198 1.00 3.32 H new ATOM 0 HD13 ILE A 9 2.271 -7.567 -12.549 1.00 3.32 H new ATOM 178 N TYR A 10 1.856 -3.281 -13.628 1.00 44.23 N ATOM 179 CA TYR A 10 1.173 -2.047 -13.257 1.00 23.41 C ATOM 180 C TYR A 10 1.008 -1.951 -11.743 1.00 54.14 C ATOM 181 O TYR A 10 0.230 -2.694 -11.144 1.00 52.23 O ATOM 182 CB TYR A 10 -0.195 -1.973 -13.937 1.00 1.22 C ATOM 183 CG TYR A 10 -0.146 -1.395 -15.333 1.00 75.12 C ATOM 184 CD1 TYR A 10 0.079 -2.210 -16.436 1.00 21.22 C ATOM 185 CD2 TYR A 10 -0.325 -0.035 -15.550 1.00 52.52 C ATOM 186 CE1 TYR A 10 0.125 -1.687 -17.713 1.00 51.25 C ATOM 187 CE2 TYR A 10 -0.283 0.497 -16.824 1.00 44.34 C ATOM 188 CZ TYR A 10 -0.057 -0.333 -17.903 1.00 0.33 C ATOM 189 OH TYR A 10 -0.012 0.193 -19.173 1.00 53.44 O ATOM 0 H TYR A 10 1.245 -4.004 -14.008 1.00 44.23 H new ATOM 0 HA TYR A 10 1.783 -1.208 -13.592 1.00 23.41 H new ATOM 0 HB2 TYR A 10 -0.624 -2.974 -13.982 1.00 1.22 H new ATOM 0 HB3 TYR A 10 -0.863 -1.367 -13.325 1.00 1.22 H new ATOM 0 HD1 TYR A 10 0.220 -3.271 -16.292 1.00 21.22 H new ATOM 0 HD2 TYR A 10 -0.500 0.618 -14.708 1.00 52.52 H new ATOM 0 HE1 TYR A 10 0.303 -2.335 -18.559 1.00 51.25 H new ATOM 0 HE2 TYR A 10 -0.426 1.557 -16.975 1.00 44.34 H new ATOM 0 HH TYR A 10 -0.160 1.161 -19.132 1.00 53.44 H new ATOM 199 N ARG A 11 1.744 -1.029 -11.132 1.00 24.44 N ATOM 200 CA ARG A 11 1.681 -0.835 -9.688 1.00 55.32 C ATOM 201 C ARG A 11 2.119 0.577 -9.310 1.00 41.01 C ATOM 202 O ARG A 11 2.466 1.382 -10.174 1.00 41.23 O ATOM 203 CB ARG A 11 2.561 -1.862 -8.974 1.00 72.22 C ATOM 204 CG ARG A 11 1.916 -3.233 -8.847 1.00 1.34 C ATOM 205 CD ARG A 11 2.450 -3.989 -7.641 1.00 21.45 C ATOM 206 NE ARG A 11 1.470 -4.933 -7.108 1.00 43.43 N ATOM 207 CZ ARG A 11 0.406 -4.567 -6.403 1.00 11.43 C ATOM 208 NH1 ARG A 11 0.185 -3.285 -6.146 1.00 42.33 N ATOM 209 NH2 ARG A 11 -0.441 -5.484 -5.953 1.00 5.05 N ATOM 0 H ARG A 11 2.391 -0.405 -11.614 1.00 24.44 H new ATOM 0 HA ARG A 11 0.647 -0.973 -9.373 1.00 55.32 H new ATOM 0 HB2 ARG A 11 3.502 -1.961 -9.516 1.00 72.22 H new ATOM 0 HB3 ARG A 11 2.804 -1.490 -7.979 1.00 72.22 H new ATOM 0 HG2 ARG A 11 0.835 -3.121 -8.759 1.00 1.34 H new ATOM 0 HG3 ARG A 11 2.104 -3.810 -9.752 1.00 1.34 H new ATOM 0 HD2 ARG A 11 3.355 -4.527 -7.922 1.00 21.45 H new ATOM 0 HD3 ARG A 11 2.730 -3.279 -6.863 1.00 21.45 H new ATOM 0 HE ARG A 11 1.611 -5.927 -7.287 1.00 43.43 H new ATOM 0 HH11 ARG A 11 0.833 -2.577 -6.490 1.00 42.33 H new ATOM 0 HH12 ARG A 11 -0.633 -3.007 -5.604 1.00 42.33 H new ATOM 0 HH21 ARG A 11 -0.275 -6.471 -6.149 1.00 5.05 H new ATOM 0 HH22 ARG A 11 -1.258 -5.202 -5.412 1.00 5.05 H new ATOM 223 N ARG A 12 2.100 0.870 -8.014 1.00 21.32 N ATOM 224 CA ARG A 12 2.494 2.184 -7.522 1.00 11.34 C ATOM 225 C ARG A 12 3.391 2.059 -6.294 1.00 32.34 C ATOM 226 O ARG A 12 3.039 1.390 -5.322 1.00 1.14 O ATOM 227 CB ARG A 12 1.256 3.016 -7.180 1.00 3.14 C ATOM 228 CG ARG A 12 1.582 4.392 -6.621 1.00 63.42 C ATOM 229 CD ARG A 12 0.359 5.295 -6.617 1.00 44.42 C ATOM 230 NE ARG A 12 -0.549 4.982 -5.517 1.00 50.34 N ATOM 231 CZ ARG A 12 -0.350 5.378 -4.265 1.00 15.00 C ATOM 232 NH1 ARG A 12 0.719 6.099 -3.955 1.00 75.44 N ATOM 233 NH2 ARG A 12 -1.223 5.053 -3.319 1.00 43.41 N ATOM 0 H ARG A 12 1.816 0.215 -7.286 1.00 21.32 H new ATOM 0 HA ARG A 12 3.055 2.686 -8.310 1.00 11.34 H new ATOM 0 HB2 ARG A 12 0.648 3.132 -8.077 1.00 3.14 H new ATOM 0 HB3 ARG A 12 0.652 2.472 -6.454 1.00 3.14 H new ATOM 0 HG2 ARG A 12 1.965 4.292 -5.605 1.00 63.42 H new ATOM 0 HG3 ARG A 12 2.372 4.850 -7.216 1.00 63.42 H new ATOM 0 HD2 ARG A 12 0.677 6.335 -6.540 1.00 44.42 H new ATOM 0 HD3 ARG A 12 -0.170 5.193 -7.564 1.00 44.42 H new ATOM 0 HE ARG A 12 -1.381 4.429 -5.721 1.00 50.34 H new ATOM 0 HH11 ARG A 12 1.392 6.351 -4.679 1.00 75.44 H new ATOM 0 HH12 ARG A 12 0.869 6.401 -2.992 1.00 75.44 H new ATOM 0 HH21 ARG A 12 -2.047 4.499 -3.554 1.00 43.41 H new ATOM 0 HH22 ARG A 12 -1.070 5.357 -2.358 1.00 43.41 H new