USER MOD reduce.3.24.130724 H: found=0, std=0, add=127, rem=0, adj=4 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+ -108:sc= 0.0454 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 155:sc= -0.107 (180deg=-0.829) 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 0.709 0.413 -0.631 1.00 62.12 N ATOM 2 CA LYS A 1 1.761 0.544 -1.633 1.00 14.53 C ATOM 3 C LYS A 1 2.796 -0.566 -1.484 1.00 1.44 C ATOM 4 O LYS A 1 3.016 -1.078 -0.386 1.00 64.02 O ATOM 5 CB LYS A 1 2.440 1.910 -1.512 1.00 5.21 C ATOM 6 CG LYS A 1 1.653 3.040 -2.151 1.00 54.53 C ATOM 7 CD LYS A 1 1.977 4.379 -1.510 1.00 2.05 C ATOM 8 CE LYS A 1 1.070 4.662 -0.322 1.00 2.22 C ATOM 9 NZ LYS A 1 1.633 4.122 0.947 1.00 74.12 N ATOM 0 H1 LYS A 1 -0.168 0.093 -1.089 1.00 62.12 H new ATOM 0 H2 LYS A 1 0.998 -0.281 0.087 1.00 62.12 H new ATOM 0 H3 LYS A 1 0.546 1.334 -0.176 1.00 62.12 H new ATOM 0 HA LYS A 1 1.303 0.458 -2.618 1.00 14.53 H new ATOM 0 HB2 LYS A 1 2.594 2.137 -0.457 1.00 5.21 H new ATOM 0 HB3 LYS A 1 3.426 1.858 -1.974 1.00 5.21 H new ATOM 0 HG2 LYS A 1 1.877 3.083 -3.217 1.00 54.53 H new ATOM 0 HG3 LYS A 1 0.586 2.840 -2.057 1.00 54.53 H new ATOM 0 HD2 LYS A 1 3.017 4.386 -1.185 1.00 2.05 H new ATOM 0 HD3 LYS A 1 1.869 5.173 -2.249 1.00 2.05 H new ATOM 0 HE2 LYS A 1 0.923 5.738 -0.225 1.00 2.22 H new ATOM 0 HE3 LYS A 1 0.089 4.221 -0.501 1.00 2.22 H new ATOM 0 HZ1 LYS A 1 1.256 4.662 1.752 1.00 74.12 H new ATOM 0 HZ2 LYS A 1 1.367 3.121 1.047 1.00 74.12 H new ATOM 0 HZ3 LYS A 1 2.670 4.205 0.930 1.00 74.12 H new ATOM 23 N TRP A 2 3.429 -0.931 -2.593 1.00 11.34 N ATOM 24 CA TRP A 2 4.443 -1.979 -2.584 1.00 34.30 C ATOM 25 C TRP A 2 5.822 -1.405 -2.888 1.00 60.51 C ATOM 26 O TRP A 2 5.972 -0.201 -3.095 1.00 23.05 O ATOM 27 CB TRP A 2 4.092 -3.064 -3.603 1.00 70.53 C ATOM 28 CG TRP A 2 4.906 -2.985 -4.859 1.00 63.21 C ATOM 29 CD1 TRP A 2 4.815 -2.036 -5.836 1.00 41.44 C ATOM 30 CD2 TRP A 2 5.934 -3.892 -5.273 1.00 34.40 C ATOM 31 NE1 TRP A 2 5.724 -2.298 -6.833 1.00 0.10 N ATOM 32 CE2 TRP A 2 6.423 -3.431 -6.511 1.00 31.03 C ATOM 33 CE3 TRP A 2 6.489 -5.048 -4.718 1.00 22.22 C ATOM 34 CZ2 TRP A 2 7.439 -4.087 -7.200 1.00 43.12 C ATOM 35 CZ3 TRP A 2 7.498 -5.698 -5.403 1.00 73.14 C ATOM 36 CH2 TRP A 2 7.965 -5.216 -6.633 1.00 71.14 C ATOM 0 H TRP A 2 3.258 -0.517 -3.509 1.00 11.34 H new ATOM 0 HA TRP A 2 4.466 -2.420 -1.587 1.00 34.30 H new ATOM 0 HB2 TRP A 2 4.237 -4.043 -3.145 1.00 70.53 H new ATOM 0 HB3 TRP A 2 3.035 -2.985 -3.858 1.00 70.53 H new ATOM 0 HD1 TRP A 2 4.129 -1.202 -5.827 1.00 41.44 H new ATOM 0 HE1 TRP A 2 5.857 -1.739 -7.676 1.00 0.10 H new ATOM 0 HE3 TRP A 2 6.136 -5.427 -3.770 1.00 22.22 H new ATOM 0 HZ2 TRP A 2 7.800 -3.718 -8.149 1.00 43.12 H new ATOM 0 HZ3 TRP A 2 7.934 -6.593 -4.983 1.00 73.14 H new ATOM 0 HH2 TRP A 2 8.756 -5.746 -7.144 1.00 71.14 H new ATOM 47 N PHE A 3 6.827 -2.274 -2.914 1.00 61.55 N ATOM 48 CA PHE A 3 8.195 -1.853 -3.193 1.00 20.00 C ATOM 49 C PHE A 3 8.269 -1.079 -4.506 1.00 1.01 C ATOM 50 O PHE A 3 7.257 -0.876 -5.177 1.00 1.11 O ATOM 51 CB PHE A 3 9.124 -3.068 -3.251 1.00 13.31 C ATOM 52 CG PHE A 3 10.070 -3.155 -2.088 1.00 1.21 C ATOM 53 CD1 PHE A 3 10.929 -2.107 -1.797 1.00 32.24 C ATOM 54 CD2 PHE A 3 10.101 -4.285 -1.286 1.00 45.53 C ATOM 55 CE1 PHE A 3 11.801 -2.184 -0.727 1.00 12.21 C ATOM 56 CE2 PHE A 3 10.971 -4.367 -0.215 1.00 51.31 C ATOM 57 CZ PHE A 3 11.822 -3.316 0.064 1.00 5.32 C ATOM 0 H PHE A 3 6.720 -3.274 -2.745 1.00 61.55 H new ATOM 0 HA PHE A 3 8.518 -1.196 -2.385 1.00 20.00 H new ATOM 0 HB2 PHE A 3 8.521 -3.975 -3.287 1.00 13.31 H new ATOM 0 HB3 PHE A 3 9.700 -3.031 -4.176 1.00 13.31 H new ATOM 0 HD1 PHE A 3 10.917 -1.220 -2.413 1.00 32.24 H new ATOM 0 HD2 PHE A 3 9.438 -5.110 -1.500 1.00 45.53 H new ATOM 0 HE1 PHE A 3 12.465 -1.360 -0.510 1.00 12.21 H new ATOM 0 HE2 PHE A 3 10.985 -5.252 0.403 1.00 51.31 H new ATOM 0 HZ PHE A 3 12.503 -3.379 0.900 1.00 5.32 H new ATOM 67 N ARG A 4 9.474 -0.649 -4.865 1.00 62.11 N ATOM 68 CA ARG A 4 9.681 0.104 -6.096 1.00 40.21 C ATOM 69 C ARG A 4 9.142 -0.663 -7.300 1.00 11.10 C ATOM 70 O ARG A 4 9.487 -1.825 -7.514 1.00 70.13 O ATOM 71 CB ARG A 4 11.168 0.403 -6.293 1.00 25.23 C ATOM 72 CG ARG A 4 11.786 1.196 -5.152 1.00 63.55 C ATOM 73 CD ARG A 4 13.047 1.920 -5.597 1.00 3.11 C ATOM 74 NE ARG A 4 14.164 1.001 -5.801 1.00 75.14 N ATOM 75 CZ ARG A 4 14.823 0.413 -4.809 1.00 50.41 C ATOM 76 NH1 ARG A 4 14.480 0.648 -3.550 1.00 74.12 N ATOM 77 NH2 ARG A 4 15.828 -0.411 -5.075 1.00 60.14 N ATOM 0 H ARG A 4 10.322 -0.809 -4.321 1.00 62.11 H new ATOM 0 HA ARG A 4 9.136 1.044 -6.012 1.00 40.21 H new ATOM 0 HB2 ARG A 4 11.707 -0.538 -6.405 1.00 25.23 H new ATOM 0 HB3 ARG A 4 11.299 0.958 -7.222 1.00 25.23 H new ATOM 0 HG2 ARG A 4 11.063 1.920 -4.777 1.00 63.55 H new ATOM 0 HG3 ARG A 4 12.023 0.524 -4.327 1.00 63.55 H new ATOM 0 HD2 ARG A 4 12.848 2.459 -6.523 1.00 3.11 H new ATOM 0 HD3 ARG A 4 13.321 2.663 -4.848 1.00 3.11 H new ATOM 0 HE ARG A 4 14.454 0.800 -6.758 1.00 75.14 H new ATOM 0 HH11 ARG A 4 13.708 1.282 -3.341 1.00 74.12 H new ATOM 0 HH12 ARG A 4 14.988 0.195 -2.790 1.00 74.12 H new ATOM 0 HH21 ARG A 4 16.095 -0.594 -6.042 1.00 60.14 H new ATOM 0 HH22 ARG A 4 16.333 -0.862 -4.312 1.00 60.14 H new ATOM 91 N VAL A 5 8.293 -0.005 -8.083 1.00 11.41 N ATOM 92 CA VAL A 5 7.706 -0.624 -9.265 1.00 42.24 C ATOM 93 C VAL A 5 8.762 -0.870 -10.338 1.00 34.24 C ATOM 94 O VAL A 5 9.932 -0.531 -10.161 1.00 21.42 O ATOM 95 CB VAL A 5 6.583 0.248 -9.857 1.00 1.51 C ATOM 96 CG1 VAL A 5 5.521 0.537 -8.807 1.00 5.05 C ATOM 97 CG2 VAL A 5 7.154 1.542 -10.419 1.00 74.44 C ATOM 0 H VAL A 5 7.996 0.957 -7.920 1.00 11.41 H new ATOM 0 HA VAL A 5 7.285 -1.578 -8.947 1.00 42.24 H new ATOM 0 HB VAL A 5 6.113 -0.301 -10.673 1.00 1.51 H new ATOM 0 HG11 VAL A 5 4.736 1.154 -9.244 1.00 5.05 H new ATOM 0 HG12 VAL A 5 5.092 -0.401 -8.456 1.00 5.05 H new ATOM 0 HG13 VAL A 5 5.973 1.065 -7.968 1.00 5.05 H new ATOM 0 HG21 VAL A 5 6.347 2.146 -10.833 1.00 74.44 H new ATOM 0 HG22 VAL A 5 7.651 2.097 -9.623 1.00 74.44 H new ATOM 0 HG23 VAL A 5 7.874 1.311 -11.204 1.00 74.44 H new ATOM 107 N TYR A 6 8.340 -1.461 -11.450 1.00 20.42 N ATOM 108 CA TYR A 6 9.249 -1.755 -12.551 1.00 63.31 C ATOM 109 C TYR A 6 8.486 -1.903 -13.864 1.00 13.05 C ATOM 110 O TYR A 6 7.264 -2.052 -13.870 1.00 74.32 O ATOM 111 CB TYR A 6 10.039 -3.033 -12.261 1.00 40.21 C ATOM 112 CG TYR A 6 11.280 -2.802 -11.429 1.00 1.31 C ATOM 113 CD1 TYR A 6 12.418 -2.233 -11.987 1.00 44.21 C ATOM 114 CD2 TYR A 6 11.315 -3.153 -10.085 1.00 61.02 C ATOM 115 CE1 TYR A 6 13.555 -2.020 -11.231 1.00 31.30 C ATOM 116 CE2 TYR A 6 12.447 -2.943 -9.321 1.00 54.12 C ATOM 117 CZ TYR A 6 13.564 -2.377 -9.899 1.00 11.45 C ATOM 118 OH TYR A 6 14.694 -2.167 -9.141 1.00 55.01 O ATOM 0 H TYR A 6 7.374 -1.746 -11.613 1.00 20.42 H new ATOM 0 HA TYR A 6 9.943 -0.920 -12.647 1.00 63.31 H new ATOM 0 HB2 TYR A 6 9.391 -3.741 -11.744 1.00 40.21 H new ATOM 0 HB3 TYR A 6 10.326 -3.495 -13.206 1.00 40.21 H new ATOM 0 HD1 TYR A 6 12.414 -1.952 -13.030 1.00 44.21 H new ATOM 0 HD2 TYR A 6 10.442 -3.598 -9.630 1.00 61.02 H new ATOM 0 HE1 TYR A 6 14.431 -1.577 -11.681 1.00 31.30 H new ATOM 0 HE2 TYR A 6 12.457 -3.220 -8.277 1.00 54.12 H new ATOM 0 HH TYR A 6 14.534 -2.473 -8.224 1.00 55.01 H new ATOM 128 N ARG A 7 9.216 -1.861 -14.973 1.00 53.33 N ATOM 129 CA ARG A 7 8.609 -1.989 -16.293 1.00 34.15 C ATOM 130 C ARG A 7 8.130 -3.418 -16.534 1.00 41.31 C ATOM 131 O ARG A 7 8.935 -4.336 -16.684 1.00 0.11 O ATOM 132 CB ARG A 7 9.607 -1.584 -17.378 1.00 40.24 C ATOM 133 CG ARG A 7 10.127 -0.163 -17.229 1.00 35.34 C ATOM 134 CD ARG A 7 9.007 0.857 -17.368 1.00 23.24 C ATOM 135 NE ARG A 7 9.510 2.171 -17.758 1.00 41.05 N ATOM 136 CZ ARG A 7 8.730 3.229 -17.952 1.00 32.50 C ATOM 137 NH1 ARG A 7 7.418 3.127 -17.791 1.00 73.32 N ATOM 138 NH2 ARG A 7 9.262 4.391 -18.307 1.00 10.24 N ATOM 0 H ARG A 7 10.229 -1.739 -14.984 1.00 53.33 H new ATOM 0 HA ARG A 7 7.747 -1.323 -16.336 1.00 34.15 H new ATOM 0 HB2 ARG A 7 10.450 -2.274 -17.360 1.00 40.24 H new ATOM 0 HB3 ARG A 7 9.132 -1.687 -18.354 1.00 40.24 H new ATOM 0 HG2 ARG A 7 10.605 -0.049 -16.256 1.00 35.34 H new ATOM 0 HG3 ARG A 7 10.890 0.028 -17.984 1.00 35.34 H new ATOM 0 HD2 ARG A 7 8.289 0.508 -18.111 1.00 23.24 H new ATOM 0 HD3 ARG A 7 8.472 0.940 -16.422 1.00 23.24 H new ATOM 0 HE ARG A 7 10.515 2.283 -17.889 1.00 41.05 H new ATOM 0 HH11 ARG A 7 7.006 2.235 -17.518 1.00 73.32 H new ATOM 0 HH12 ARG A 7 6.821 3.940 -17.940 1.00 73.32 H new ATOM 0 HH21 ARG A 7 10.271 4.473 -18.431 1.00 10.24 H new ATOM 0 HH22 ARG A 7 8.662 5.202 -18.456 1.00 10.24 H new ATOM 152 N GLY A 8 6.813 -3.597 -16.570 1.00 21.40 N ATOM 153 CA GLY A 8 6.250 -4.916 -16.793 1.00 21.22 C ATOM 154 C GLY A 8 5.054 -5.194 -15.904 1.00 2.13 C ATOM 155 O GLY A 8 4.210 -6.028 -16.231 1.00 31.52 O ATOM 0 H GLY A 8 6.126 -2.853 -16.449 1.00 21.40 H new ATOM 0 HA2 GLY A 8 5.952 -5.009 -17.837 1.00 21.22 H new ATOM 0 HA3 GLY A 8 7.016 -5.670 -16.612 1.00 21.22 H new ATOM 159 N ILE A 9 4.982 -4.495 -14.776 1.00 41.53 N ATOM 160 CA ILE A 9 3.881 -4.671 -13.838 1.00 10.14 C ATOM 161 C ILE A 9 3.331 -3.325 -13.377 1.00 34.52 C ATOM 162 O ILE A 9 4.078 -2.461 -12.920 1.00 4.33 O ATOM 163 CB ILE A 9 4.317 -5.484 -12.604 1.00 42.15 C ATOM 164 CG1 ILE A 9 3.137 -5.677 -11.650 1.00 72.44 C ATOM 165 CG2 ILE A 9 5.471 -4.792 -11.895 1.00 1.43 C ATOM 166 CD1 ILE A 9 1.992 -6.458 -12.256 1.00 74.14 C ATOM 0 H ILE A 9 5.673 -3.802 -14.490 1.00 41.53 H new ATOM 0 HA ILE A 9 3.101 -5.218 -14.367 1.00 10.14 H new ATOM 0 HB ILE A 9 4.656 -6.466 -12.935 1.00 42.15 H new ATOM 0 HG12 ILE A 9 3.484 -6.193 -10.755 1.00 72.44 H new ATOM 0 HG13 ILE A 9 2.772 -4.700 -11.334 1.00 72.44 H new ATOM 0 HG21 ILE A 9 5.768 -5.378 -11.025 1.00 1.43 H new ATOM 0 HG22 ILE A 9 6.316 -4.702 -12.578 1.00 1.43 H new ATOM 0 HG23 ILE A 9 5.157 -3.799 -11.573 1.00 1.43 H new ATOM 0 HD11 ILE A 9 1.191 -6.556 -11.524 1.00 74.14 H new ATOM 0 HD12 ILE A 9 1.618 -5.933 -13.135 1.00 74.14 H new ATOM 0 HD13 ILE A 9 2.341 -7.449 -12.547 1.00 74.14 H new ATOM 178 N TYR A 10 2.019 -3.156 -13.499 1.00 32.35 N ATOM 179 CA TYR A 10 1.367 -1.916 -13.095 1.00 44.20 C ATOM 180 C TYR A 10 1.179 -1.866 -11.582 1.00 22.51 C ATOM 181 O TYR A 10 0.374 -2.610 -11.021 1.00 12.53 O ATOM 182 CB TYR A 10 0.014 -1.775 -13.793 1.00 73.54 C ATOM 183 CG TYR A 10 0.123 -1.431 -15.262 1.00 33.33 C ATOM 184 CD1 TYR A 10 0.334 -2.422 -16.213 1.00 52.54 C ATOM 185 CD2 TYR A 10 0.015 -0.116 -15.697 1.00 65.42 C ATOM 186 CE1 TYR A 10 0.435 -2.112 -17.556 1.00 13.10 C ATOM 187 CE2 TYR A 10 0.114 0.202 -17.038 1.00 14.22 C ATOM 188 CZ TYR A 10 0.323 -0.799 -17.963 1.00 44.22 C ATOM 189 OH TYR A 10 0.423 -0.485 -19.299 1.00 62.34 O ATOM 0 H TYR A 10 1.386 -3.862 -13.874 1.00 32.35 H new ATOM 0 HA TYR A 10 2.009 -1.086 -13.390 1.00 44.20 H new ATOM 0 HB2 TYR A 10 -0.539 -2.708 -13.687 1.00 73.54 H new ATOM 0 HB3 TYR A 10 -0.566 -1.002 -13.289 1.00 73.54 H new ATOM 0 HD1 TYR A 10 0.420 -3.451 -15.897 1.00 52.54 H new ATOM 0 HD2 TYR A 10 -0.149 0.671 -14.975 1.00 65.42 H new ATOM 0 HE1 TYR A 10 0.601 -2.894 -18.283 1.00 13.10 H new ATOM 0 HE2 TYR A 10 0.028 1.229 -17.360 1.00 14.22 H new ATOM 0 HH TYR A 10 0.321 0.483 -19.416 1.00 62.34 H new ATOM 199 N ARG A 11 1.928 -0.985 -10.928 1.00 1.15 N ATOM 200 CA ARG A 11 1.845 -0.838 -9.479 1.00 43.45 C ATOM 201 C ARG A 11 2.305 0.552 -9.047 1.00 73.21 C ATOM 202 O ARG A 11 2.682 1.378 -9.878 1.00 43.01 O ATOM 203 CB ARG A 11 2.695 -1.905 -8.787 1.00 75.45 C ATOM 204 CG ARG A 11 2.030 -3.271 -8.732 1.00 75.14 C ATOM 205 CD ARG A 11 2.511 -4.077 -7.536 1.00 62.45 C ATOM 206 NE ARG A 11 1.494 -5.011 -7.060 1.00 40.21 N ATOM 207 CZ ARG A 11 0.371 -4.631 -6.461 1.00 53.14 C ATOM 208 NH1 ARG A 11 0.122 -3.343 -6.267 1.00 72.24 N ATOM 209 NH2 ARG A 11 -0.507 -5.540 -6.056 1.00 23.10 N ATOM 0 H ARG A 11 2.599 -0.362 -11.378 1.00 1.15 H new ATOM 0 HA ARG A 11 0.803 -0.966 -9.185 1.00 43.45 H new ATOM 0 HB2 ARG A 11 3.647 -1.994 -9.310 1.00 75.45 H new ATOM 0 HB3 ARG A 11 2.918 -1.578 -7.772 1.00 75.45 H new ATOM 0 HG2 ARG A 11 0.948 -3.148 -8.678 1.00 75.14 H new ATOM 0 HG3 ARG A 11 2.243 -3.818 -9.650 1.00 75.14 H new ATOM 0 HD2 ARG A 11 3.410 -4.629 -7.809 1.00 62.45 H new ATOM 0 HD3 ARG A 11 2.786 -3.398 -6.729 1.00 62.45 H new ATOM 0 HE ARG A 11 1.655 -6.009 -7.195 1.00 40.21 H new ATOM 0 HH11 ARG A 11 0.794 -2.641 -6.578 1.00 72.24 H new ATOM 0 HH12 ARG A 11 -0.741 -3.054 -5.807 1.00 72.24 H new ATOM 0 HH21 ARG A 11 -0.320 -6.532 -6.205 1.00 23.10 H new ATOM 0 HH22 ARG A 11 -1.369 -5.247 -5.596 1.00 23.10 H new ATOM 223 N ARG A 12 2.269 0.802 -7.742 1.00 60.24 N ATOM 224 CA ARG A 12 2.680 2.091 -7.200 1.00 52.30 C ATOM 225 C ARG A 12 3.640 1.907 -6.028 1.00 53.33 C ATOM 226 O ARG A 12 3.370 1.136 -5.107 1.00 63.15 O ATOM 227 CB ARG A 12 1.457 2.892 -6.750 1.00 54.42 C ATOM 228 CG ARG A 12 1.645 4.397 -6.846 1.00 5.53 C ATOM 229 CD ARG A 12 0.705 5.138 -5.907 1.00 64.41 C ATOM 230 NE ARG A 12 -0.575 5.440 -6.541 1.00 70.11 N ATOM 231 CZ ARG A 12 -1.499 6.222 -5.995 1.00 11.23 C ATOM 232 NH1 ARG A 12 -1.285 6.779 -4.810 1.00 74.43 N ATOM 233 NH2 ARG A 12 -2.640 6.450 -6.634 1.00 24.15 N ATOM 0 H ARG A 12 1.959 0.129 -7.041 1.00 60.24 H new ATOM 0 HA ARG A 12 3.196 2.640 -7.987 1.00 52.30 H new ATOM 0 HB2 ARG A 12 0.600 2.602 -7.358 1.00 54.42 H new ATOM 0 HB3 ARG A 12 1.220 2.629 -5.719 1.00 54.42 H new ATOM 0 HG2 ARG A 12 2.677 4.652 -6.605 1.00 5.53 H new ATOM 0 HG3 ARG A 12 1.468 4.722 -7.871 1.00 5.53 H new ATOM 0 HD2 ARG A 12 0.534 4.535 -5.015 1.00 64.41 H new ATOM 0 HD3 ARG A 12 1.176 6.065 -5.580 1.00 64.41 H new ATOM 0 HE ARG A 12 -0.770 5.028 -7.453 1.00 70.11 H new ATOM 0 HH11 ARG A 12 -0.409 6.607 -4.316 1.00 74.43 H new ATOM 0 HH12 ARG A 12 -1.996 7.379 -4.393 1.00 74.43 H new ATOM 0 HH21 ARG A 12 -2.808 6.024 -7.546 1.00 24.15 H new ATOM 0 HH22 ARG A 12 -3.349 7.051 -6.213 1.00 24.15 H new