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+ 141:sc= 0.00913 (180deg=-0.0312) 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 0.059 0.418 -1.024 1.00 54.55 N ATOM 2 CA LYS A 1 1.267 0.797 -1.748 1.00 55.00 C ATOM 3 C LYS A 1 2.355 -0.259 -1.580 1.00 54.23 C ATOM 4 O LYS A 1 2.562 -0.781 -0.485 1.00 73.21 O ATOM 5 CB LYS A 1 1.777 2.153 -1.256 1.00 12.23 C ATOM 6 CG LYS A 1 2.085 2.184 0.231 1.00 24.42 C ATOM 7 CD LYS A 1 2.853 3.437 0.616 1.00 52.41 C ATOM 8 CE LYS A 1 3.129 3.485 2.111 1.00 54.40 C ATOM 9 NZ LYS A 1 2.022 4.145 2.858 1.00 21.22 N ATOM 0 H1 LYS A 1 -0.362 1.262 -0.585 1.00 54.55 H new ATOM 0 H2 LYS A 1 -0.624 -0.005 -1.685 1.00 54.55 H new ATOM 0 H3 LYS A 1 0.300 -0.273 -0.285 1.00 54.55 H new ATOM 0 HA LYS A 1 1.018 0.872 -2.807 1.00 55.00 H new ATOM 0 HB2 LYS A 1 2.678 2.416 -1.811 1.00 12.23 H new ATOM 0 HB3 LYS A 1 1.031 2.915 -1.480 1.00 12.23 H new ATOM 0 HG2 LYS A 1 1.155 2.138 0.797 1.00 24.42 H new ATOM 0 HG3 LYS A 1 2.666 1.303 0.501 1.00 24.42 H new ATOM 0 HD2 LYS A 1 3.796 3.469 0.070 1.00 52.41 H new ATOM 0 HD3 LYS A 1 2.284 4.319 0.322 1.00 52.41 H new ATOM 0 HE2 LYS A 1 3.268 2.472 2.488 1.00 54.40 H new ATOM 0 HE3 LYS A 1 4.060 4.022 2.291 1.00 54.40 H new ATOM 0 HZ1 LYS A 1 2.248 4.158 3.873 1.00 21.22 H new ATOM 0 HZ2 LYS A 1 1.906 5.120 2.517 1.00 21.22 H new ATOM 0 HZ3 LYS A 1 1.138 3.618 2.707 1.00 21.22 H new ATOM 23 N TRP A 2 3.047 -0.566 -2.671 1.00 72.41 N ATOM 24 CA TRP A 2 4.115 -1.559 -2.644 1.00 20.25 C ATOM 25 C TRP A 2 5.465 -0.914 -2.937 1.00 61.41 C ATOM 26 O TRP A 2 5.553 0.295 -3.151 1.00 70.11 O ATOM 27 CB TRP A 2 3.834 -2.669 -3.658 1.00 43.32 C ATOM 28 CG TRP A 2 4.657 -2.555 -4.906 1.00 2.23 C ATOM 29 CD1 TRP A 2 4.526 -1.618 -5.891 1.00 64.31 C ATOM 30 CD2 TRP A 2 5.736 -3.409 -5.302 1.00 1.34 C ATOM 31 NE1 TRP A 2 5.459 -1.839 -6.876 1.00 1.31 N ATOM 32 CE2 TRP A 2 6.214 -2.930 -6.537 1.00 71.55 C ATOM 33 CE3 TRP A 2 6.346 -4.529 -4.732 1.00 24.13 C ATOM 34 CZ2 TRP A 2 7.271 -3.536 -7.211 1.00 5.21 C ATOM 35 CZ3 TRP A 2 7.396 -5.129 -5.401 1.00 53.05 C ATOM 36 CH2 TRP A 2 7.850 -4.631 -6.630 1.00 23.31 C ATOM 0 H TRP A 2 2.888 -0.142 -3.585 1.00 72.41 H new ATOM 0 HA TRP A 2 4.150 -1.992 -1.644 1.00 20.25 H new ATOM 0 HB2 TRP A 2 4.026 -3.635 -3.191 1.00 43.32 H new ATOM 0 HB3 TRP A 2 2.777 -2.649 -3.925 1.00 43.32 H new ATOM 0 HD1 TRP A 2 3.797 -0.821 -5.895 1.00 64.31 H new ATOM 0 HE1 TRP A 2 5.571 -1.281 -7.722 1.00 1.31 H new ATOM 0 HE3 TRP A 2 6.003 -4.919 -3.785 1.00 24.13 H new ATOM 0 HZ2 TRP A 2 7.621 -3.155 -8.159 1.00 5.21 H new ATOM 0 HZ3 TRP A 2 7.875 -5.996 -4.970 1.00 53.05 H new ATOM 0 HH2 TRP A 2 8.673 -5.121 -7.128 1.00 23.31 H new ATOM 47 N PHE A 3 6.515 -1.729 -2.946 1.00 44.50 N ATOM 48 CA PHE A 3 7.862 -1.236 -3.213 1.00 31.31 C ATOM 49 C PHE A 3 7.909 -0.469 -4.531 1.00 1.31 C ATOM 50 O PHE A 3 6.895 -0.325 -5.214 1.00 43.14 O ATOM 51 CB PHE A 3 8.855 -2.400 -3.252 1.00 13.14 C ATOM 52 CG PHE A 3 9.792 -2.428 -2.078 1.00 52.41 C ATOM 53 CD1 PHE A 3 10.595 -1.336 -1.790 1.00 62.03 C ATOM 54 CD2 PHE A 3 9.870 -3.545 -1.263 1.00 73.51 C ATOM 55 CE1 PHE A 3 11.458 -1.358 -0.711 1.00 24.01 C ATOM 56 CE2 PHE A 3 10.731 -3.573 -0.182 1.00 74.13 C ATOM 57 CZ PHE A 3 11.527 -2.479 0.093 1.00 12.44 C ATOM 0 H PHE A 3 6.460 -2.732 -2.772 1.00 44.50 H new ATOM 0 HA PHE A 3 8.140 -0.557 -2.407 1.00 31.31 H new ATOM 0 HB2 PHE A 3 8.301 -3.338 -3.287 1.00 13.14 H new ATOM 0 HB3 PHE A 3 9.438 -2.339 -4.171 1.00 13.14 H new ATOM 0 HD1 PHE A 3 10.546 -0.457 -2.416 1.00 62.03 H new ATOM 0 HD2 PHE A 3 9.251 -4.404 -1.475 1.00 73.51 H new ATOM 0 HE1 PHE A 3 12.078 -0.500 -0.497 1.00 24.01 H new ATOM 0 HE2 PHE A 3 10.781 -4.450 0.447 1.00 74.13 H new ATOM 0 HZ PHE A 3 12.203 -2.500 0.935 1.00 12.44 H new ATOM 67 N ARG A 4 9.093 0.023 -4.880 1.00 64.44 N ATOM 68 CA ARG A 4 9.273 0.777 -6.115 1.00 4.12 C ATOM 69 C ARG A 4 8.790 -0.027 -7.319 1.00 1.54 C ATOM 70 O ARG A 4 9.185 -1.177 -7.509 1.00 74.02 O ATOM 71 CB ARG A 4 10.745 1.154 -6.297 1.00 53.12 C ATOM 72 CG ARG A 4 11.701 -0.010 -6.094 1.00 43.54 C ATOM 73 CD ARG A 4 12.965 0.157 -6.924 1.00 74.45 C ATOM 74 NE ARG A 4 14.050 -0.696 -6.446 1.00 52.32 N ATOM 75 CZ ARG A 4 14.131 -1.996 -6.704 1.00 63.14 C ATOM 76 NH1 ARG A 4 13.197 -2.591 -7.433 1.00 15.50 N ATOM 77 NH2 ARG A 4 15.150 -2.705 -6.234 1.00 13.31 N ATOM 0 H ARG A 4 9.942 -0.087 -4.325 1.00 64.44 H new ATOM 0 HA ARG A 4 8.677 1.687 -6.046 1.00 4.12 H new ATOM 0 HB2 ARG A 4 10.886 1.559 -7.299 1.00 53.12 H new ATOM 0 HB3 ARG A 4 10.998 1.948 -5.594 1.00 53.12 H new ATOM 0 HG2 ARG A 4 11.964 -0.086 -5.039 1.00 43.54 H new ATOM 0 HG3 ARG A 4 11.205 -0.942 -6.367 1.00 43.54 H new ATOM 0 HD2 ARG A 4 12.749 -0.081 -7.966 1.00 74.45 H new ATOM 0 HD3 ARG A 4 13.283 1.199 -6.894 1.00 74.45 H new ATOM 0 HE ARG A 4 14.786 -0.270 -5.883 1.00 52.32 H new ATOM 0 HH11 ARG A 4 12.413 -2.050 -7.798 1.00 15.50 H new ATOM 0 HH12 ARG A 4 13.262 -3.590 -7.629 1.00 15.50 H new ATOM 0 HH21 ARG A 4 15.872 -2.251 -5.674 1.00 13.31 H new ATOM 0 HH22 ARG A 4 15.211 -3.704 -6.433 1.00 13.31 H new ATOM 91 N VAL A 5 7.933 0.588 -8.128 1.00 60.51 N ATOM 92 CA VAL A 5 7.396 -0.070 -9.314 1.00 1.14 C ATOM 93 C VAL A 5 8.477 -0.266 -10.370 1.00 63.33 C ATOM 94 O VAL A 5 9.371 0.567 -10.521 1.00 62.21 O ATOM 95 CB VAL A 5 6.236 0.737 -9.926 1.00 12.12 C ATOM 96 CG1 VAL A 5 5.146 0.975 -8.891 1.00 62.24 C ATOM 97 CG2 VAL A 5 6.744 2.056 -10.490 1.00 33.52 C ATOM 0 H VAL A 5 7.596 1.540 -7.984 1.00 60.51 H new ATOM 0 HA VAL A 5 7.023 -1.043 -8.995 1.00 1.14 H new ATOM 0 HB VAL A 5 5.807 0.159 -10.744 1.00 12.12 H new ATOM 0 HG11 VAL A 5 4.335 1.547 -9.342 1.00 62.24 H new ATOM 0 HG12 VAL A 5 4.763 0.017 -8.539 1.00 62.24 H new ATOM 0 HG13 VAL A 5 5.558 1.532 -8.050 1.00 62.24 H new ATOM 0 HG21 VAL A 5 5.911 2.613 -10.918 1.00 33.52 H new ATOM 0 HG22 VAL A 5 7.200 2.642 -9.692 1.00 33.52 H new ATOM 0 HG23 VAL A 5 7.485 1.859 -11.264 1.00 33.52 H new ATOM 107 N TYR A 6 8.389 -1.373 -11.100 1.00 42.30 N ATOM 108 CA TYR A 6 9.361 -1.680 -12.142 1.00 63.13 C ATOM 109 C TYR A 6 8.667 -1.931 -13.478 1.00 4.04 C ATOM 110 O TYR A 6 7.496 -2.308 -13.520 1.00 40.41 O ATOM 111 CB TYR A 6 10.193 -2.903 -11.749 1.00 55.52 C ATOM 112 CG TYR A 6 11.590 -2.896 -12.327 1.00 11.23 C ATOM 113 CD1 TYR A 6 12.636 -2.271 -11.659 1.00 71.01 C ATOM 114 CD2 TYR A 6 11.864 -3.515 -13.540 1.00 22.41 C ATOM 115 CE1 TYR A 6 13.914 -2.262 -12.184 1.00 12.14 C ATOM 116 CE2 TYR A 6 13.139 -3.512 -14.071 1.00 64.52 C ATOM 117 CZ TYR A 6 14.161 -2.884 -13.390 1.00 34.04 C ATOM 118 OH TYR A 6 15.433 -2.878 -13.915 1.00 34.33 O ATOM 0 H TYR A 6 7.655 -2.072 -10.989 1.00 42.30 H new ATOM 0 HA TYR A 6 10.021 -0.820 -12.252 1.00 63.13 H new ATOM 0 HB2 TYR A 6 10.259 -2.953 -10.662 1.00 55.52 H new ATOM 0 HB3 TYR A 6 9.677 -3.804 -12.079 1.00 55.52 H new ATOM 0 HD1 TYR A 6 12.447 -1.784 -10.714 1.00 71.01 H new ATOM 0 HD2 TYR A 6 11.066 -4.007 -14.077 1.00 22.41 H new ATOM 0 HE1 TYR A 6 14.716 -1.770 -11.653 1.00 12.14 H new ATOM 0 HE2 TYR A 6 13.335 -3.999 -15.015 1.00 64.52 H new ATOM 0 HH TYR A 6 15.437 -3.360 -14.768 1.00 34.33 H new ATOM 128 N ARG A 7 9.400 -1.720 -14.566 1.00 53.14 N ATOM 129 CA ARG A 7 8.856 -1.922 -15.904 1.00 31.11 C ATOM 130 C ARG A 7 8.479 -3.384 -16.122 1.00 72.51 C ATOM 131 O ARG A 7 9.345 -4.253 -16.210 1.00 24.21 O ATOM 132 CB ARG A 7 9.870 -1.483 -16.962 1.00 10.43 C ATOM 133 CG ARG A 7 10.017 0.026 -17.075 1.00 32.01 C ATOM 134 CD ARG A 7 10.862 0.590 -15.944 1.00 22.13 C ATOM 135 NE ARG A 7 11.366 1.926 -16.250 1.00 54.23 N ATOM 136 CZ ARG A 7 10.639 3.032 -16.126 1.00 25.54 C ATOM 137 NH1 ARG A 7 9.385 2.960 -15.702 1.00 40.43 N ATOM 138 NH2 ARG A 7 11.168 4.211 -16.424 1.00 43.31 N ATOM 0 H ARG A 7 10.371 -1.409 -14.548 1.00 53.14 H new ATOM 0 HA ARG A 7 7.956 -1.314 -15.999 1.00 31.11 H new ATOM 0 HB2 ARG A 7 10.841 -1.918 -16.725 1.00 10.43 H new ATOM 0 HB3 ARG A 7 9.569 -1.884 -17.930 1.00 10.43 H new ATOM 0 HG2 ARG A 7 10.474 0.277 -18.032 1.00 32.01 H new ATOM 0 HG3 ARG A 7 9.031 0.491 -17.061 1.00 32.01 H new ATOM 0 HD2 ARG A 7 10.267 0.627 -15.031 1.00 22.13 H new ATOM 0 HD3 ARG A 7 11.701 -0.078 -15.751 1.00 22.13 H new ATOM 0 HE ARG A 7 12.328 2.015 -16.577 1.00 54.23 H new ATOM 0 HH11 ARG A 7 8.976 2.055 -15.470 1.00 40.43 H new ATOM 0 HH12 ARG A 7 8.829 3.810 -15.608 1.00 40.43 H new ATOM 0 HH21 ARG A 7 12.133 4.270 -16.749 1.00 43.31 H new ATOM 0 HH22 ARG A 7 10.610 5.059 -16.329 1.00 43.31 H new ATOM 152 N GLY A 8 7.178 -3.649 -16.208 1.00 44.31 N ATOM 153 CA GLY A 8 6.709 -5.006 -16.414 1.00 64.44 C ATOM 154 C GLY A 8 5.495 -5.335 -15.569 1.00 53.12 C ATOM 155 O GLY A 8 4.745 -6.261 -15.881 1.00 41.45 O ATOM 0 H GLY A 8 6.441 -2.947 -16.139 1.00 44.31 H new ATOM 0 HA2 GLY A 8 6.464 -5.146 -17.467 1.00 64.44 H new ATOM 0 HA3 GLY A 8 7.512 -5.704 -16.178 1.00 64.44 H new ATOM 159 N ILE A 9 5.300 -4.576 -14.496 1.00 23.53 N ATOM 160 CA ILE A 9 4.168 -4.793 -13.603 1.00 44.30 C ATOM 161 C ILE A 9 3.488 -3.475 -13.248 1.00 44.33 C ATOM 162 O ILE A 9 4.138 -2.530 -12.799 1.00 61.12 O ATOM 163 CB ILE A 9 4.602 -5.499 -12.305 1.00 60.31 C ATOM 164 CG1 ILE A 9 3.392 -5.735 -11.398 1.00 44.23 C ATOM 165 CG2 ILE A 9 5.660 -4.678 -11.583 1.00 62.42 C ATOM 166 CD1 ILE A 9 3.520 -6.965 -10.528 1.00 23.24 C ATOM 0 H ILE A 9 5.911 -3.806 -14.224 1.00 23.53 H new ATOM 0 HA ILE A 9 3.463 -5.431 -14.136 1.00 44.30 H new ATOM 0 HB ILE A 9 5.034 -6.466 -12.562 1.00 60.31 H new ATOM 0 HG12 ILE A 9 3.250 -4.862 -10.761 1.00 44.23 H new ATOM 0 HG13 ILE A 9 2.498 -5.828 -12.015 1.00 44.23 H new ATOM 0 HG21 ILE A 9 5.956 -5.190 -10.668 1.00 62.42 H new ATOM 0 HG22 ILE A 9 6.530 -4.557 -12.229 1.00 62.42 H new ATOM 0 HG23 ILE A 9 5.253 -3.698 -11.335 1.00 62.42 H new ATOM 0 HD11 ILE A 9 2.627 -7.070 -9.912 1.00 23.24 H new ATOM 0 HD12 ILE A 9 3.631 -7.847 -11.159 1.00 23.24 H new ATOM 0 HD13 ILE A 9 4.395 -6.866 -9.885 1.00 23.24 H new ATOM 178 N TYR A 10 2.177 -3.419 -13.451 1.00 51.22 N ATOM 179 CA TYR A 10 1.408 -2.216 -13.153 1.00 60.35 C ATOM 180 C TYR A 10 1.143 -2.096 -11.656 1.00 34.31 C ATOM 181 O TYR A 10 0.371 -2.869 -11.087 1.00 2.00 O ATOM 182 CB TYR A 10 0.083 -2.230 -13.918 1.00 22.30 C ATOM 183 CG TYR A 10 0.220 -1.845 -15.374 1.00 21.33 C ATOM 184 CD1 TYR A 10 0.528 -2.797 -16.338 1.00 64.01 C ATOM 185 CD2 TYR A 10 0.042 -0.530 -15.785 1.00 24.13 C ATOM 186 CE1 TYR A 10 0.655 -2.450 -17.669 1.00 42.13 C ATOM 187 CE2 TYR A 10 0.166 -0.174 -17.114 1.00 33.22 C ATOM 188 CZ TYR A 10 0.472 -1.137 -18.052 1.00 64.52 C ATOM 189 OH TYR A 10 0.598 -0.787 -19.377 1.00 14.31 O ATOM 0 H TYR A 10 1.624 -4.192 -13.821 1.00 51.22 H new ATOM 0 HA TYR A 10 1.994 -1.353 -13.470 1.00 60.35 H new ATOM 0 HB2 TYR A 10 -0.353 -3.227 -13.854 1.00 22.30 H new ATOM 0 HB3 TYR A 10 -0.614 -1.546 -13.434 1.00 22.30 H new ATOM 0 HD1 TYR A 10 0.671 -3.826 -16.042 1.00 64.01 H new ATOM 0 HD2 TYR A 10 -0.197 0.227 -15.053 1.00 24.13 H new ATOM 0 HE1 TYR A 10 0.896 -3.202 -18.406 1.00 42.13 H new ATOM 0 HE2 TYR A 10 0.024 0.853 -17.417 1.00 33.22 H new ATOM 0 HH TYR A 10 0.437 0.174 -19.478 1.00 14.31 H new ATOM 199 N ARG A 11 1.787 -1.121 -11.024 1.00 23.23 N ATOM 200 CA ARG A 11 1.622 -0.899 -9.592 1.00 44.12 C ATOM 201 C ARG A 11 1.982 0.537 -9.220 1.00 31.50 C ATOM 202 O ARG A 11 2.353 1.337 -10.079 1.00 21.41 O ATOM 203 CB ARG A 11 2.492 -1.876 -8.799 1.00 44.13 C ATOM 204 CG ARG A 11 1.864 -3.249 -8.627 1.00 21.20 C ATOM 205 CD ARG A 11 2.381 -3.945 -7.378 1.00 32.43 C ATOM 206 NE ARG A 11 1.409 -4.893 -6.838 1.00 4.13 N ATOM 207 CZ ARG A 11 0.266 -4.529 -6.268 1.00 51.22 C ATOM 208 NH1 ARG A 11 -0.048 -3.245 -6.165 1.00 41.33 N ATOM 209 NH2 ARG A 11 -0.567 -5.450 -5.801 1.00 23.14 N ATOM 0 H ARG A 11 2.428 -0.472 -11.480 1.00 23.23 H new ATOM 0 HA ARG A 11 0.575 -1.070 -9.341 1.00 44.12 H new ATOM 0 HB2 ARG A 11 3.452 -1.986 -9.303 1.00 44.13 H new ATOM 0 HB3 ARG A 11 2.695 -1.453 -7.815 1.00 44.13 H new ATOM 0 HG2 ARG A 11 0.780 -3.150 -8.567 1.00 21.20 H new ATOM 0 HG3 ARG A 11 2.080 -3.862 -9.502 1.00 21.20 H new ATOM 0 HD2 ARG A 11 3.307 -4.469 -7.612 1.00 32.43 H new ATOM 0 HD3 ARG A 11 2.620 -3.199 -6.620 1.00 32.43 H new ATOM 0 HE ARG A 11 1.620 -5.889 -6.902 1.00 4.13 H new ATOM 0 HH11 ARG A 11 0.589 -2.534 -6.524 1.00 41.33 H new ATOM 0 HH12 ARG A 11 -0.927 -2.968 -5.727 1.00 41.33 H new ATOM 0 HH21 ARG A 11 -0.330 -6.439 -5.880 1.00 23.14 H new ATOM 0 HH22 ARG A 11 -1.445 -5.169 -5.363 1.00 23.14 H new ATOM 223 N ARG A 12 1.868 0.855 -7.935 1.00 3.13 N ATOM 224 CA ARG A 12 2.180 2.194 -7.449 1.00 55.12 C ATOM 225 C ARG A 12 3.095 2.131 -6.230 1.00 42.21 C ATOM 226 O ARG A 12 2.811 1.423 -5.264 1.00 62.11 O ATOM 227 CB ARG A 12 0.893 2.943 -7.096 1.00 44.52 C ATOM 228 CG ARG A 12 1.120 4.399 -6.722 1.00 52.21 C ATOM 229 CD ARG A 12 0.028 4.913 -5.797 1.00 74.11 C ATOM 230 NE ARG A 12 -1.173 5.304 -6.532 1.00 4.14 N ATOM 231 CZ ARG A 12 -1.301 6.464 -7.165 1.00 42.44 C ATOM 232 NH1 ARG A 12 -0.308 7.343 -7.155 1.00 24.42 N ATOM 233 NH2 ARG A 12 -2.424 6.748 -7.812 1.00 73.01 N ATOM 0 H ARG A 12 1.562 0.204 -7.212 1.00 3.13 H new ATOM 0 HA ARG A 12 2.699 2.730 -8.243 1.00 55.12 H new ATOM 0 HB2 ARG A 12 0.211 2.897 -7.945 1.00 44.52 H new ATOM 0 HB3 ARG A 12 0.403 2.435 -6.265 1.00 44.52 H new ATOM 0 HG2 ARG A 12 2.090 4.504 -6.235 1.00 52.21 H new ATOM 0 HG3 ARG A 12 1.149 5.008 -7.626 1.00 52.21 H new ATOM 0 HD2 ARG A 12 -0.226 4.140 -5.072 1.00 74.11 H new ATOM 0 HD3 ARG A 12 0.403 5.768 -5.234 1.00 74.11 H new ATOM 0 HE ARG A 12 -1.955 4.650 -6.560 1.00 4.14 H new ATOM 0 HH11 ARG A 12 0.558 7.129 -6.660 1.00 24.42 H new ATOM 0 HH12 ARG A 12 -0.410 8.233 -7.642 1.00 24.42 H new ATOM 0 HH21 ARG A 12 -3.190 6.075 -7.823 1.00 73.01 H new ATOM 0 HH22 ARG A 12 -2.521 7.640 -8.298 1.00 73.01 H new