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+ 172:sc= -0.0119 (180deg=-0.127) 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 0.357 0.136 -1.018 1.00 24.24 N ATOM 2 CA LYS A 1 1.631 0.513 -1.620 1.00 34.40 C ATOM 3 C LYS A 1 2.621 -0.646 -1.568 1.00 61.33 C ATOM 4 O LYS A 1 2.799 -1.276 -0.526 1.00 25.21 O ATOM 5 CB LYS A 1 2.217 1.731 -0.903 1.00 32.21 C ATOM 6 CG LYS A 1 2.335 1.553 0.601 1.00 60.11 C ATOM 7 CD LYS A 1 3.124 2.686 1.236 1.00 30.51 C ATOM 8 CE LYS A 1 3.239 2.509 2.742 1.00 33.55 C ATOM 9 NZ LYS A 1 3.798 3.721 3.402 1.00 22.43 N ATOM 0 H1 LYS A 1 -0.253 0.975 -0.942 1.00 24.24 H new ATOM 0 H2 LYS A 1 -0.110 -0.578 -1.612 1.00 24.24 H new ATOM 0 H3 LYS A 1 0.524 -0.258 -0.070 1.00 24.24 H new ATOM 0 HA LYS A 1 1.450 0.767 -2.664 1.00 34.40 H new ATOM 0 HB2 LYS A 1 3.204 1.944 -1.314 1.00 32.21 H new ATOM 0 HB3 LYS A 1 1.592 2.599 -1.110 1.00 32.21 H new ATOM 0 HG2 LYS A 1 1.339 1.510 1.042 1.00 60.11 H new ATOM 0 HG3 LYS A 1 2.822 0.602 0.819 1.00 60.11 H new ATOM 0 HD2 LYS A 1 4.121 2.728 0.796 1.00 30.51 H new ATOM 0 HD3 LYS A 1 2.638 3.637 1.016 1.00 30.51 H new ATOM 0 HE2 LYS A 1 2.256 2.290 3.158 1.00 33.55 H new ATOM 0 HE3 LYS A 1 3.875 1.651 2.959 1.00 33.55 H new ATOM 0 HZ1 LYS A 1 3.860 3.560 4.428 1.00 22.43 H new ATOM 0 HZ2 LYS A 1 4.747 3.916 3.024 1.00 22.43 H new ATOM 0 HZ3 LYS A 1 3.178 4.535 3.216 1.00 22.43 H new ATOM 23 N TRP A 2 3.263 -0.920 -2.698 1.00 72.52 N ATOM 24 CA TRP A 2 4.237 -2.003 -2.780 1.00 72.14 C ATOM 25 C TRP A 2 5.627 -1.462 -3.095 1.00 51.13 C ATOM 26 O TRP A 2 5.816 -0.254 -3.239 1.00 14.24 O ATOM 27 CB TRP A 2 3.816 -3.015 -3.847 1.00 61.23 C ATOM 28 CG TRP A 2 4.595 -2.893 -5.122 1.00 23.12 C ATOM 29 CD1 TRP A 2 4.511 -1.887 -6.041 1.00 13.51 C ATOM 30 CD2 TRP A 2 5.576 -3.811 -5.618 1.00 75.12 C ATOM 31 NE1 TRP A 2 5.379 -2.124 -7.079 1.00 4.51 N ATOM 32 CE2 TRP A 2 6.045 -3.297 -6.843 1.00 31.30 C ATOM 33 CE3 TRP A 2 6.104 -5.016 -5.146 1.00 51.45 C ATOM 34 CZ2 TRP A 2 7.015 -3.948 -7.600 1.00 23.31 C ATOM 35 CZ3 TRP A 2 7.067 -5.661 -5.899 1.00 52.41 C ATOM 36 CH2 TRP A 2 7.515 -5.126 -7.114 1.00 41.12 C ATOM 0 H TRP A 2 3.127 -0.408 -3.570 1.00 72.52 H new ATOM 0 HA TRP A 2 4.273 -2.501 -1.811 1.00 72.14 H new ATOM 0 HB2 TRP A 2 3.938 -4.023 -3.450 1.00 61.23 H new ATOM 0 HB3 TRP A 2 2.756 -2.884 -4.063 1.00 61.23 H new ATOM 0 HD1 TRP A 2 3.858 -1.030 -5.963 1.00 13.51 H new ATOM 0 HE1 TRP A 2 5.507 -1.524 -7.894 1.00 4.51 H new ATOM 0 HE3 TRP A 2 5.766 -5.435 -4.210 1.00 51.45 H new ATOM 0 HZ2 TRP A 2 7.361 -3.538 -8.537 1.00 23.31 H new ATOM 0 HZ3 TRP A 2 7.481 -6.593 -5.545 1.00 52.41 H new ATOM 0 HH2 TRP A 2 8.270 -5.653 -7.678 1.00 41.12 H new ATOM 47 N PHE A 3 6.598 -2.363 -3.202 1.00 72.02 N ATOM 48 CA PHE A 3 7.972 -1.975 -3.500 1.00 34.03 C ATOM 49 C PHE A 3 8.035 -1.130 -4.769 1.00 25.32 C ATOM 50 O PHE A 3 7.012 -0.854 -5.395 1.00 44.42 O ATOM 51 CB PHE A 3 8.852 -3.216 -3.655 1.00 24.51 C ATOM 52 CG PHE A 3 9.829 -3.403 -2.529 1.00 63.04 C ATOM 53 CD1 PHE A 3 10.738 -2.407 -2.211 1.00 13.45 C ATOM 54 CD2 PHE A 3 9.839 -4.575 -1.790 1.00 65.15 C ATOM 55 CE1 PHE A 3 11.638 -2.575 -1.175 1.00 52.21 C ATOM 56 CE2 PHE A 3 10.737 -4.749 -0.754 1.00 12.22 C ATOM 57 CZ PHE A 3 11.638 -3.748 -0.447 1.00 31.15 C ATOM 0 H PHE A 3 6.459 -3.367 -3.087 1.00 72.02 H new ATOM 0 HA PHE A 3 8.343 -1.377 -2.668 1.00 34.03 H new ATOM 0 HB2 PHE A 3 8.214 -4.098 -3.722 1.00 24.51 H new ATOM 0 HB3 PHE A 3 9.401 -3.147 -4.594 1.00 24.51 H new ATOM 0 HD1 PHE A 3 10.744 -1.488 -2.779 1.00 13.45 H new ATOM 0 HD2 PHE A 3 9.137 -5.361 -2.026 1.00 65.15 H new ATOM 0 HE1 PHE A 3 12.340 -1.790 -0.936 1.00 52.21 H new ATOM 0 HE2 PHE A 3 10.734 -5.667 -0.185 1.00 12.22 H new ATOM 0 HZ PHE A 3 12.341 -3.883 0.361 1.00 31.15 H new ATOM 67 N ARG A 4 9.245 -0.723 -5.141 1.00 74.44 N ATOM 68 CA ARG A 4 9.443 0.091 -6.334 1.00 53.12 C ATOM 69 C ARG A 4 8.841 -0.587 -7.562 1.00 11.24 C ATOM 70 O ARG A 4 9.142 -1.744 -7.855 1.00 41.22 O ATOM 71 CB ARG A 4 10.934 0.348 -6.560 1.00 53.41 C ATOM 72 CG ARG A 4 11.457 1.577 -5.834 1.00 33.34 C ATOM 73 CD ARG A 4 12.853 1.951 -6.306 1.00 52.12 C ATOM 74 NE ARG A 4 13.268 3.259 -5.806 1.00 14.00 N ATOM 75 CZ ARG A 4 14.456 3.797 -6.054 1.00 4.33 C ATOM 76 NH1 ARG A 4 15.343 3.144 -6.792 1.00 20.33 N ATOM 77 NH2 ARG A 4 14.760 4.992 -5.563 1.00 42.32 N ATOM 0 H ARG A 4 10.102 -0.944 -4.634 1.00 74.44 H new ATOM 0 HA ARG A 4 8.936 1.044 -6.181 1.00 53.12 H new ATOM 0 HB2 ARG A 4 11.498 -0.525 -6.232 1.00 53.41 H new ATOM 0 HB3 ARG A 4 11.116 0.462 -7.629 1.00 53.41 H new ATOM 0 HG2 ARG A 4 10.779 2.415 -6.000 1.00 33.34 H new ATOM 0 HG3 ARG A 4 11.473 1.387 -4.761 1.00 33.34 H new ATOM 0 HD2 ARG A 4 13.563 1.194 -5.973 1.00 52.12 H new ATOM 0 HD3 ARG A 4 12.878 1.955 -7.396 1.00 52.12 H new ATOM 0 HE ARG A 4 12.609 3.788 -5.235 1.00 14.00 H new ATOM 0 HH11 ARG A 4 15.114 2.225 -7.171 1.00 20.33 H new ATOM 0 HH12 ARG A 4 16.255 3.560 -6.981 1.00 20.33 H new ATOM 0 HH21 ARG A 4 14.081 5.498 -4.995 1.00 42.32 H new ATOM 0 HH22 ARG A 4 15.673 5.405 -5.754 1.00 42.32 H new ATOM 91 N VAL A 5 7.988 0.142 -8.275 1.00 71.40 N ATOM 92 CA VAL A 5 7.344 -0.389 -9.471 1.00 11.51 C ATOM 93 C VAL A 5 8.357 -0.610 -10.588 1.00 40.24 C ATOM 94 O VAL A 5 9.280 0.185 -10.770 1.00 21.40 O ATOM 95 CB VAL A 5 6.236 0.554 -9.977 1.00 11.45 C ATOM 96 CG1 VAL A 5 5.206 0.802 -8.885 1.00 2.32 C ATOM 97 CG2 VAL A 5 6.834 1.865 -10.464 1.00 41.23 C ATOM 0 H VAL A 5 7.727 1.101 -8.046 1.00 71.40 H new ATOM 0 HA VAL A 5 6.899 -1.345 -9.194 1.00 11.51 H new ATOM 0 HB VAL A 5 5.732 0.076 -10.817 1.00 11.45 H new ATOM 0 HG11 VAL A 5 4.431 1.470 -9.261 1.00 2.32 H new ATOM 0 HG12 VAL A 5 4.756 -0.145 -8.588 1.00 2.32 H new ATOM 0 HG13 VAL A 5 5.692 1.259 -8.023 1.00 2.32 H new ATOM 0 HG21 VAL A 5 6.037 2.519 -10.818 1.00 41.23 H new ATOM 0 HG22 VAL A 5 7.364 2.350 -9.644 1.00 41.23 H new ATOM 0 HG23 VAL A 5 7.530 1.667 -11.279 1.00 41.23 H new ATOM 107 N TYR A 6 8.178 -1.694 -11.335 1.00 42.43 N ATOM 108 CA TYR A 6 9.078 -2.021 -12.435 1.00 30.01 C ATOM 109 C TYR A 6 8.321 -2.085 -13.758 1.00 33.53 C ATOM 110 O TYR A 6 7.103 -2.265 -13.781 1.00 11.14 O ATOM 111 CB TYR A 6 9.777 -3.355 -12.169 1.00 64.22 C ATOM 112 CG TYR A 6 11.066 -3.219 -11.390 1.00 14.24 C ATOM 113 CD1 TYR A 6 12.263 -2.931 -12.033 1.00 70.45 C ATOM 114 CD2 TYR A 6 11.086 -3.378 -10.010 1.00 30.44 C ATOM 115 CE1 TYR A 6 13.443 -2.807 -11.325 1.00 53.45 C ATOM 116 CE2 TYR A 6 12.261 -3.254 -9.293 1.00 54.24 C ATOM 117 CZ TYR A 6 13.436 -2.968 -9.956 1.00 23.23 C ATOM 118 OH TYR A 6 14.609 -2.845 -9.246 1.00 13.20 O ATOM 0 H TYR A 6 7.418 -2.361 -11.199 1.00 42.43 H new ATOM 0 HA TYR A 6 9.828 -1.233 -12.505 1.00 30.01 H new ATOM 0 HB2 TYR A 6 9.098 -4.008 -11.621 1.00 64.22 H new ATOM 0 HB3 TYR A 6 9.988 -3.841 -13.121 1.00 64.22 H new ATOM 0 HD1 TYR A 6 12.272 -2.802 -13.105 1.00 70.45 H new ATOM 0 HD2 TYR A 6 10.167 -3.602 -9.488 1.00 30.44 H new ATOM 0 HE1 TYR A 6 14.365 -2.585 -11.841 1.00 53.45 H new ATOM 0 HE2 TYR A 6 12.259 -3.380 -8.220 1.00 54.24 H new ATOM 0 HH TYR A 6 14.431 -2.986 -8.293 1.00 13.20 H new ATOM 128 N ARG A 7 9.051 -1.938 -14.858 1.00 64.30 N ATOM 129 CA ARG A 7 8.450 -1.979 -16.186 1.00 22.04 C ATOM 130 C ARG A 7 7.975 -3.389 -16.524 1.00 14.10 C ATOM 131 O ARG A 7 8.781 -4.294 -16.730 1.00 64.41 O ATOM 132 CB ARG A 7 9.453 -1.501 -17.238 1.00 33.24 C ATOM 133 CG ARG A 7 10.159 -0.209 -16.863 1.00 2.40 C ATOM 134 CD ARG A 7 9.171 0.932 -16.673 1.00 70.45 C ATOM 135 NE ARG A 7 9.798 2.237 -16.865 1.00 31.32 N ATOM 136 CZ ARG A 7 10.569 2.822 -15.955 1.00 51.12 C ATOM 137 NH1 ARG A 7 10.807 2.221 -14.798 1.00 2.34 N ATOM 138 NH2 ARG A 7 11.104 4.011 -16.203 1.00 72.11 N ATOM 0 H ARG A 7 10.060 -1.789 -14.856 1.00 64.30 H new ATOM 0 HA ARG A 7 7.587 -1.313 -16.188 1.00 22.04 H new ATOM 0 HB2 ARG A 7 10.199 -2.280 -17.397 1.00 33.24 H new ATOM 0 HB3 ARG A 7 8.933 -1.359 -18.186 1.00 33.24 H new ATOM 0 HG2 ARG A 7 10.727 -0.357 -15.944 1.00 2.40 H new ATOM 0 HG3 ARG A 7 10.875 0.054 -17.641 1.00 2.40 H new ATOM 0 HD2 ARG A 7 8.347 0.819 -17.377 1.00 70.45 H new ATOM 0 HD3 ARG A 7 8.744 0.879 -15.671 1.00 70.45 H new ATOM 0 HE ARG A 7 9.635 2.726 -17.745 1.00 31.32 H new ATOM 0 HH11 ARG A 7 10.398 1.307 -14.604 1.00 2.34 H new ATOM 0 HH12 ARG A 7 11.399 2.673 -14.101 1.00 2.34 H new ATOM 0 HH21 ARG A 7 10.923 4.476 -17.093 1.00 72.11 H new ATOM 0 HH22 ARG A 7 11.696 4.460 -15.504 1.00 72.11 H new ATOM 152 N GLY A 8 6.658 -3.567 -16.579 1.00 10.31 N ATOM 153 CA GLY A 8 6.098 -4.868 -16.892 1.00 33.32 C ATOM 154 C GLY A 8 4.879 -5.192 -16.051 1.00 31.22 C ATOM 155 O GLY A 8 4.063 -6.035 -16.427 1.00 2.41 O ATOM 0 H GLY A 8 5.970 -2.833 -16.412 1.00 10.31 H new ATOM 0 HA2 GLY A 8 5.826 -4.899 -17.947 1.00 33.32 H new ATOM 0 HA3 GLY A 8 6.857 -5.634 -16.736 1.00 33.32 H new ATOM 159 N ILE A 9 4.755 -4.524 -14.909 1.00 41.22 N ATOM 160 CA ILE A 9 3.627 -4.746 -14.013 1.00 3.11 C ATOM 161 C ILE A 9 3.053 -3.424 -13.515 1.00 34.35 C ATOM 162 O ILE A 9 3.779 -2.574 -12.999 1.00 62.41 O ATOM 163 CB ILE A 9 4.032 -5.606 -12.801 1.00 61.12 C ATOM 164 CG1 ILE A 9 2.825 -5.845 -11.892 1.00 20.40 C ATOM 165 CG2 ILE A 9 5.159 -4.937 -12.029 1.00 42.51 C ATOM 166 CD1 ILE A 9 1.685 -6.566 -12.578 1.00 4.22 C ATOM 0 H ILE A 9 5.422 -3.825 -14.582 1.00 41.22 H new ATOM 0 HA ILE A 9 2.867 -5.276 -14.587 1.00 3.11 H new ATOM 0 HB ILE A 9 4.388 -6.571 -13.162 1.00 61.12 H new ATOM 0 HG12 ILE A 9 3.142 -6.425 -11.026 1.00 20.40 H new ATOM 0 HG13 ILE A 9 2.466 -4.886 -11.519 1.00 20.40 H new ATOM 0 HG21 ILE A 9 5.434 -5.557 -11.176 1.00 42.51 H new ATOM 0 HG22 ILE A 9 6.024 -4.814 -12.681 1.00 42.51 H new ATOM 0 HG23 ILE A 9 4.828 -3.960 -11.676 1.00 42.51 H new ATOM 0 HD11 ILE A 9 0.864 -6.701 -11.874 1.00 4.22 H new ATOM 0 HD12 ILE A 9 1.341 -5.977 -13.428 1.00 4.22 H new ATOM 0 HD13 ILE A 9 2.028 -7.540 -12.927 1.00 4.22 H new ATOM 178 N TYR A 10 1.744 -3.259 -13.670 1.00 51.31 N ATOM 179 CA TYR A 10 1.071 -2.040 -13.237 1.00 32.14 C ATOM 180 C TYR A 10 0.903 -2.021 -11.720 1.00 53.43 C ATOM 181 O TYR A 10 0.126 -2.795 -11.161 1.00 11.43 O ATOM 182 CB TYR A 10 -0.295 -1.918 -13.914 1.00 33.41 C ATOM 183 CG TYR A 10 -0.214 -1.562 -15.381 1.00 71.11 C ATOM 184 CD1 TYR A 10 -0.169 -0.236 -15.793 1.00 14.11 C ATOM 185 CD2 TYR A 10 -0.181 -2.552 -16.356 1.00 30.14 C ATOM 186 CE1 TYR A 10 -0.096 0.094 -17.132 1.00 61.03 C ATOM 187 CE2 TYR A 10 -0.106 -2.231 -17.697 1.00 71.43 C ATOM 188 CZ TYR A 10 -0.064 -0.907 -18.081 1.00 33.14 C ATOM 189 OH TYR A 10 0.010 -0.583 -19.416 1.00 2.53 O ATOM 0 H TYR A 10 1.128 -3.954 -14.092 1.00 51.31 H new ATOM 0 HA TYR A 10 1.690 -1.191 -13.527 1.00 32.14 H new ATOM 0 HB2 TYR A 10 -0.830 -2.862 -13.807 1.00 33.41 H new ATOM 0 HB3 TYR A 10 -0.881 -1.159 -13.396 1.00 33.41 H new ATOM 0 HD1 TYR A 10 -0.191 0.550 -15.053 1.00 14.11 H new ATOM 0 HD2 TYR A 10 -0.215 -3.590 -16.060 1.00 30.14 H new ATOM 0 HE1 TYR A 10 -0.064 1.130 -17.435 1.00 61.03 H new ATOM 0 HE2 TYR A 10 -0.080 -3.013 -18.441 1.00 71.43 H new ATOM 0 HH TYR A 10 0.025 -1.404 -19.951 1.00 2.53 H new ATOM 199 N ARG A 11 1.636 -1.129 -11.062 1.00 23.53 N ATOM 200 CA ARG A 11 1.570 -1.008 -9.610 1.00 60.14 C ATOM 201 C ARG A 11 1.990 0.389 -9.162 1.00 33.32 C ATOM 202 O ARG A 11 2.368 1.227 -9.980 1.00 73.25 O ATOM 203 CB ARG A 11 2.464 -2.058 -8.948 1.00 71.21 C ATOM 204 CG ARG A 11 1.839 -3.443 -8.894 1.00 4.23 C ATOM 205 CD ARG A 11 2.459 -4.291 -7.794 1.00 2.41 C ATOM 206 NE ARG A 11 1.514 -5.265 -7.255 1.00 53.50 N ATOM 207 CZ ARG A 11 0.491 -4.940 -6.472 1.00 32.30 C ATOM 208 NH1 ARG A 11 0.282 -3.674 -6.139 1.00 22.14 N ATOM 209 NH2 ARG A 11 -0.326 -5.884 -6.021 1.00 53.42 N ATOM 0 H ARG A 11 2.282 -0.480 -11.511 1.00 23.53 H new ATOM 0 HA ARG A 11 0.538 -1.175 -9.303 1.00 60.14 H new ATOM 0 HB2 ARG A 11 3.407 -2.115 -9.492 1.00 71.21 H new ATOM 0 HB3 ARG A 11 2.700 -1.735 -7.934 1.00 71.21 H new ATOM 0 HG2 ARG A 11 0.766 -3.353 -8.725 1.00 4.23 H new ATOM 0 HG3 ARG A 11 1.969 -3.940 -9.855 1.00 4.23 H new ATOM 0 HD2 ARG A 11 3.332 -4.812 -8.187 1.00 2.41 H new ATOM 0 HD3 ARG A 11 2.809 -3.643 -6.991 1.00 2.41 H new ATOM 0 HE ARG A 11 1.646 -6.248 -7.492 1.00 53.50 H new ATOM 0 HH11 ARG A 11 0.907 -2.946 -6.484 1.00 22.14 H new ATOM 0 HH12 ARG A 11 -0.504 -3.428 -5.538 1.00 22.14 H new ATOM 0 HH21 ARG A 11 -0.168 -6.859 -6.276 1.00 53.42 H new ATOM 0 HH22 ARG A 11 -1.111 -5.634 -5.420 1.00 53.42 H new ATOM 223 N ARG A 12 1.920 0.631 -7.857 1.00 51.40 N ATOM 224 CA ARG A 12 2.291 1.927 -7.300 1.00 73.30 C ATOM 225 C ARG A 12 3.142 1.755 -6.045 1.00 40.33 C ATOM 226 O ARG A 12 2.857 0.906 -5.201 1.00 14.32 O ATOM 227 CB ARG A 12 1.039 2.742 -6.972 1.00 54.23 C ATOM 228 CG ARG A 12 1.308 4.228 -6.796 1.00 21.43 C ATOM 229 CD ARG A 12 1.198 4.975 -8.116 1.00 32.54 C ATOM 230 NE ARG A 12 0.889 6.389 -7.920 1.00 64.42 N ATOM 231 CZ ARG A 12 0.977 7.300 -8.883 1.00 34.31 C ATOM 232 NH1 ARG A 12 1.361 6.946 -10.102 1.00 14.32 N ATOM 233 NH2 ARG A 12 0.679 8.567 -8.627 1.00 51.34 N ATOM 0 H ARG A 12 1.610 -0.052 -7.166 1.00 51.40 H new ATOM 0 HA ARG A 12 2.879 2.461 -8.047 1.00 73.30 H new ATOM 0 HB2 ARG A 12 0.308 2.606 -7.769 1.00 54.23 H new ATOM 0 HB3 ARG A 12 0.591 2.352 -6.058 1.00 54.23 H new ATOM 0 HG2 ARG A 12 0.599 4.645 -6.081 1.00 21.43 H new ATOM 0 HG3 ARG A 12 2.304 4.371 -6.378 1.00 21.43 H new ATOM 0 HD2 ARG A 12 2.135 4.881 -8.665 1.00 32.54 H new ATOM 0 HD3 ARG A 12 0.422 4.516 -8.729 1.00 32.54 H new ATOM 0 HE ARG A 12 0.589 6.693 -6.994 1.00 64.42 H new ATOM 0 HH11 ARG A 12 1.590 5.972 -10.302 1.00 14.32 H new ATOM 0 HH12 ARG A 12 1.428 7.647 -10.840 1.00 14.32 H new ATOM 0 HH21 ARG A 12 0.382 8.842 -7.691 1.00 51.34 H new ATOM 0 HH22 ARG A 12 0.747 9.266 -9.366 1.00 51.34 H new