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+ 166:sc= -0.034 (180deg=-0.237) 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 0.293 0.508 -1.006 1.00 60.42 N ATOM 2 CA LYS A 1 1.605 0.835 -1.551 1.00 62.53 C ATOM 3 C LYS A 1 2.530 -0.378 -1.507 1.00 42.41 C ATOM 4 O LYS A 1 2.625 -1.060 -0.487 1.00 62.43 O ATOM 5 CB LYS A 1 2.229 1.994 -0.772 1.00 4.30 C ATOM 6 CG LYS A 1 2.425 1.699 0.705 1.00 44.00 C ATOM 7 CD LYS A 1 2.966 2.909 1.449 1.00 72.13 C ATOM 8 CE LYS A 1 3.239 2.588 2.910 1.00 10.52 C ATOM 9 NZ LYS A 1 4.510 1.832 3.084 1.00 33.21 N ATOM 0 H1 LYS A 1 -0.236 1.385 -0.825 1.00 60.42 H new ATOM 0 H2 LYS A 1 -0.230 -0.078 -1.688 1.00 60.42 H new ATOM 0 H3 LYS A 1 0.408 -0.017 -0.116 1.00 60.42 H new ATOM 0 HA LYS A 1 1.475 1.133 -2.591 1.00 62.53 H new ATOM 0 HB2 LYS A 1 3.194 2.241 -1.216 1.00 4.30 H new ATOM 0 HB3 LYS A 1 1.595 2.874 -0.877 1.00 4.30 H new ATOM 0 HG2 LYS A 1 1.475 1.395 1.145 1.00 44.00 H new ATOM 0 HG3 LYS A 1 3.113 0.862 0.821 1.00 44.00 H new ATOM 0 HD2 LYS A 1 3.885 3.250 0.972 1.00 72.13 H new ATOM 0 HD3 LYS A 1 2.250 3.728 1.383 1.00 72.13 H new ATOM 0 HE2 LYS A 1 3.286 3.514 3.483 1.00 10.52 H new ATOM 0 HE3 LYS A 1 2.412 2.005 3.314 1.00 10.52 H new ATOM 0 HZ1 LYS A 1 4.660 1.633 4.094 1.00 33.21 H new ATOM 0 HZ2 LYS A 1 4.456 0.936 2.559 1.00 33.21 H new ATOM 0 HZ3 LYS A 1 5.303 2.398 2.722 1.00 33.21 H new ATOM 23 N TRP A 2 3.210 -0.638 -2.618 1.00 1.42 N ATOM 24 CA TRP A 2 4.129 -1.767 -2.705 1.00 31.15 C ATOM 25 C TRP A 2 5.545 -1.294 -3.011 1.00 65.14 C ATOM 26 O TRP A 2 5.795 -0.096 -3.146 1.00 11.12 O ATOM 27 CB TRP A 2 3.662 -2.750 -3.780 1.00 12.52 C ATOM 28 CG TRP A 2 4.451 -2.658 -5.051 1.00 34.11 C ATOM 29 CD1 TRP A 2 4.419 -1.643 -5.963 1.00 45.55 C ATOM 30 CD2 TRP A 2 5.386 -3.621 -5.550 1.00 55.54 C ATOM 31 NE1 TRP A 2 5.279 -1.916 -7.000 1.00 52.33 N ATOM 32 CE2 TRP A 2 5.884 -3.123 -6.770 1.00 42.32 C ATOM 33 CE3 TRP A 2 5.852 -4.853 -5.085 1.00 74.02 C ATOM 34 CZ2 TRP A 2 6.824 -3.816 -7.528 1.00 74.34 C ATOM 35 CZ3 TRP A 2 6.784 -5.540 -5.839 1.00 73.31 C ATOM 36 CH2 TRP A 2 7.262 -5.021 -7.049 1.00 44.42 C ATOM 0 H TRP A 2 3.142 -0.083 -3.471 1.00 1.42 H new ATOM 0 HA TRP A 2 4.136 -2.273 -1.739 1.00 31.15 H new ATOM 0 HB2 TRP A 2 3.733 -3.765 -3.389 1.00 12.52 H new ATOM 0 HB3 TRP A 2 2.610 -2.565 -3.999 1.00 12.52 H new ATOM 0 HD1 TRP A 2 3.808 -0.756 -5.882 1.00 45.55 H new ATOM 0 HE1 TRP A 2 5.440 -1.317 -7.810 1.00 52.33 H new ATOM 0 HE3 TRP A 2 5.490 -5.261 -4.153 1.00 74.02 H new ATOM 0 HZ2 TRP A 2 7.194 -3.417 -8.461 1.00 74.34 H new ATOM 0 HZ3 TRP A 2 7.150 -6.494 -5.489 1.00 73.31 H new ATOM 0 HH2 TRP A 2 7.990 -5.583 -7.615 1.00 44.42 H new ATOM 47 N PHE A 3 6.470 -2.242 -3.121 1.00 44.14 N ATOM 48 CA PHE A 3 7.863 -1.921 -3.412 1.00 70.20 C ATOM 49 C PHE A 3 7.973 -1.072 -4.675 1.00 64.21 C ATOM 50 O PHE A 3 6.968 -0.740 -5.303 1.00 34.52 O ATOM 51 CB PHE A 3 8.681 -3.204 -3.573 1.00 61.10 C ATOM 52 CG PHE A 3 9.643 -3.447 -2.445 1.00 71.33 C ATOM 53 CD1 PHE A 3 10.603 -2.503 -2.120 1.00 51.32 C ATOM 54 CD2 PHE A 3 9.587 -4.621 -1.711 1.00 2.23 C ATOM 55 CE1 PHE A 3 11.489 -2.723 -1.083 1.00 23.13 C ATOM 56 CE2 PHE A 3 10.471 -4.847 -0.672 1.00 54.51 C ATOM 57 CZ PHE A 3 11.424 -3.897 -0.358 1.00 74.24 C ATOM 0 H PHE A 3 6.280 -3.238 -3.013 1.00 44.14 H new ATOM 0 HA PHE A 3 8.261 -1.348 -2.575 1.00 70.20 H new ATOM 0 HB2 PHE A 3 8.001 -4.052 -3.649 1.00 61.10 H new ATOM 0 HB3 PHE A 3 9.236 -3.156 -4.510 1.00 61.10 H new ATOM 0 HD1 PHE A 3 10.660 -1.584 -2.684 1.00 51.32 H new ATOM 0 HD2 PHE A 3 8.845 -5.367 -1.953 1.00 2.23 H new ATOM 0 HE1 PHE A 3 12.232 -1.978 -0.839 1.00 23.13 H new ATOM 0 HE2 PHE A 3 10.417 -5.765 -0.106 1.00 54.51 H new ATOM 0 HZ PHE A 3 12.116 -4.072 0.452 1.00 74.24 H new ATOM 67 N ARG A 4 9.203 -0.724 -5.041 1.00 54.11 N ATOM 68 CA ARG A 4 9.445 0.088 -6.228 1.00 24.33 C ATOM 69 C ARG A 4 8.815 -0.551 -7.462 1.00 21.33 C ATOM 70 O ARG A 4 9.047 -1.725 -7.753 1.00 41.33 O ATOM 71 CB ARG A 4 10.948 0.272 -6.447 1.00 1.01 C ATOM 72 CG ARG A 4 11.574 1.314 -5.534 1.00 35.34 C ATOM 73 CD ARG A 4 12.854 1.879 -6.128 1.00 22.41 C ATOM 74 NE ARG A 4 13.443 2.910 -5.278 1.00 65.12 N ATOM 75 CZ ARG A 4 14.470 3.668 -5.647 1.00 40.00 C ATOM 76 NH1 ARG A 4 15.018 3.511 -6.844 1.00 54.33 N ATOM 77 NH2 ARG A 4 14.950 4.586 -4.818 1.00 25.43 N ATOM 0 H ARG A 4 10.046 -0.991 -4.533 1.00 54.11 H new ATOM 0 HA ARG A 4 8.985 1.063 -6.071 1.00 24.33 H new ATOM 0 HB2 ARG A 4 11.449 -0.683 -6.291 1.00 1.01 H new ATOM 0 HB3 ARG A 4 11.123 0.558 -7.484 1.00 1.01 H new ATOM 0 HG2 ARG A 4 10.864 2.123 -5.362 1.00 35.34 H new ATOM 0 HG3 ARG A 4 11.789 0.867 -4.563 1.00 35.34 H new ATOM 0 HD2 ARG A 4 13.574 1.073 -6.272 1.00 22.41 H new ATOM 0 HD3 ARG A 4 12.643 2.297 -7.112 1.00 22.41 H new ATOM 0 HE ARG A 4 13.044 3.056 -4.351 1.00 65.12 H new ATOM 0 HH11 ARG A 4 14.651 2.807 -7.484 1.00 54.33 H new ATOM 0 HH12 ARG A 4 15.806 4.094 -7.125 1.00 54.33 H new ATOM 0 HH21 ARG A 4 14.531 4.710 -3.897 1.00 25.43 H new ATOM 0 HH22 ARG A 4 15.738 5.167 -5.102 1.00 25.43 H new ATOM 91 N VAL A 5 8.016 0.229 -8.183 1.00 61.30 N ATOM 92 CA VAL A 5 7.353 -0.260 -9.386 1.00 33.33 C ATOM 93 C VAL A 5 8.360 -0.529 -10.498 1.00 72.32 C ATOM 94 O VAL A 5 9.296 0.244 -10.703 1.00 20.25 O ATOM 95 CB VAL A 5 6.300 0.743 -9.893 1.00 74.20 C ATOM 96 CG1 VAL A 5 5.288 1.053 -8.801 1.00 12.35 C ATOM 97 CG2 VAL A 5 6.971 2.015 -10.387 1.00 1.44 C ATOM 0 H VAL A 5 7.812 1.202 -7.955 1.00 61.30 H new ATOM 0 HA VAL A 5 6.856 -1.192 -9.117 1.00 33.33 H new ATOM 0 HB VAL A 5 5.767 0.292 -10.730 1.00 74.20 H new ATOM 0 HG11 VAL A 5 4.552 1.763 -9.178 1.00 12.35 H new ATOM 0 HG12 VAL A 5 4.785 0.134 -8.500 1.00 12.35 H new ATOM 0 HG13 VAL A 5 5.801 1.484 -7.941 1.00 12.35 H new ATOM 0 HG21 VAL A 5 6.212 2.713 -10.742 1.00 1.44 H new ATOM 0 HG22 VAL A 5 7.531 2.472 -9.571 1.00 1.44 H new ATOM 0 HG23 VAL A 5 7.652 1.774 -11.203 1.00 1.44 H new ATOM 107 N TYR A 6 8.161 -1.630 -11.215 1.00 0.20 N ATOM 108 CA TYR A 6 9.053 -2.002 -12.306 1.00 61.54 C ATOM 109 C TYR A 6 8.307 -2.024 -13.637 1.00 12.50 C ATOM 110 O TYR A 6 7.078 -2.094 -13.671 1.00 42.12 O ATOM 111 CB TYR A 6 9.677 -3.373 -12.037 1.00 45.35 C ATOM 112 CG TYR A 6 11.036 -3.555 -12.676 1.00 11.11 C ATOM 113 CD1 TYR A 6 12.068 -2.659 -12.427 1.00 63.22 C ATOM 114 CD2 TYR A 6 11.287 -4.624 -13.527 1.00 40.15 C ATOM 115 CE1 TYR A 6 13.311 -2.822 -13.009 1.00 54.40 C ATOM 116 CE2 TYR A 6 12.527 -4.795 -14.113 1.00 33.04 C ATOM 117 CZ TYR A 6 13.535 -3.891 -13.851 1.00 0.03 C ATOM 118 OH TYR A 6 14.772 -4.057 -14.431 1.00 74.02 O ATOM 0 H TYR A 6 7.390 -2.280 -11.060 1.00 0.20 H new ATOM 0 HA TYR A 6 9.844 -1.254 -12.365 1.00 61.54 H new ATOM 0 HB2 TYR A 6 9.769 -3.516 -10.960 1.00 45.35 H new ATOM 0 HB3 TYR A 6 9.005 -4.148 -12.406 1.00 45.35 H new ATOM 0 HD1 TYR A 6 11.896 -1.821 -11.768 1.00 63.22 H new ATOM 0 HD2 TYR A 6 10.500 -5.334 -13.734 1.00 40.15 H new ATOM 0 HE1 TYR A 6 14.103 -2.116 -12.805 1.00 54.40 H new ATOM 0 HE2 TYR A 6 12.706 -5.632 -14.772 1.00 33.04 H new ATOM 0 HH TYR A 6 14.764 -4.858 -14.995 1.00 74.02 H new ATOM 128 N ARG A 7 9.059 -1.963 -14.731 1.00 1.42 N ATOM 129 CA ARG A 7 8.470 -1.974 -16.065 1.00 5.05 C ATOM 130 C ARG A 7 7.906 -3.352 -16.398 1.00 0.11 C ATOM 131 O ARG A 7 8.653 -4.310 -16.589 1.00 22.53 O ATOM 132 CB ARG A 7 9.513 -1.572 -17.109 1.00 44.00 C ATOM 133 CG ARG A 7 9.854 -0.091 -17.091 1.00 52.31 C ATOM 134 CD ARG A 7 10.784 0.253 -15.938 1.00 15.30 C ATOM 135 NE ARG A 7 11.462 1.530 -16.144 1.00 64.24 N ATOM 136 CZ ARG A 7 12.503 1.933 -15.425 1.00 4.33 C ATOM 137 NH1 ARG A 7 12.983 1.164 -14.457 1.00 51.02 N ATOM 138 NH2 ARG A 7 13.067 3.109 -15.673 1.00 25.52 N ATOM 0 H ARG A 7 10.077 -1.905 -14.720 1.00 1.42 H new ATOM 0 HA ARG A 7 7.653 -1.252 -16.081 1.00 5.05 H new ATOM 0 HB2 ARG A 7 10.423 -2.148 -16.941 1.00 44.00 H new ATOM 0 HB3 ARG A 7 9.145 -1.839 -18.100 1.00 44.00 H new ATOM 0 HG2 ARG A 7 10.324 0.187 -18.034 1.00 52.31 H new ATOM 0 HG3 ARG A 7 8.938 0.493 -17.008 1.00 52.31 H new ATOM 0 HD2 ARG A 7 10.213 0.291 -15.011 1.00 15.30 H new ATOM 0 HD3 ARG A 7 11.526 -0.537 -15.823 1.00 15.30 H new ATOM 0 HE ARG A 7 11.117 2.146 -16.880 1.00 64.24 H new ATOM 0 HH11 ARG A 7 12.552 0.260 -14.263 1.00 51.02 H new ATOM 0 HH12 ARG A 7 13.783 1.477 -13.907 1.00 51.02 H new ATOM 0 HH21 ARG A 7 12.701 3.704 -16.416 1.00 25.52 H new ATOM 0 HH22 ARG A 7 13.867 3.418 -15.120 1.00 25.52 H new ATOM 152 N GLY A 8 6.581 -3.443 -16.466 1.00 2.33 N ATOM 153 CA GLY A 8 5.939 -4.707 -16.775 1.00 42.12 C ATOM 154 C GLY A 8 4.706 -4.953 -15.929 1.00 20.42 C ATOM 155 O GLY A 8 3.824 -5.722 -16.314 1.00 43.21 O ATOM 0 H GLY A 8 5.941 -2.664 -16.313 1.00 2.33 H new ATOM 0 HA2 GLY A 8 5.662 -4.722 -17.829 1.00 42.12 H new ATOM 0 HA3 GLY A 8 6.650 -5.519 -16.621 1.00 42.12 H new ATOM 159 N ILE A 9 4.644 -4.302 -14.772 1.00 42.15 N ATOM 160 CA ILE A 9 3.510 -4.455 -13.870 1.00 22.24 C ATOM 161 C ILE A 9 2.998 -3.099 -13.395 1.00 71.54 C ATOM 162 O ILE A 9 3.762 -2.278 -12.889 1.00 3.13 O ATOM 163 CB ILE A 9 3.879 -5.310 -12.643 1.00 0.24 C ATOM 164 CG1 ILE A 9 2.667 -5.471 -11.723 1.00 72.01 C ATOM 165 CG2 ILE A 9 5.042 -4.681 -11.890 1.00 20.34 C ATOM 166 CD1 ILE A 9 2.669 -6.766 -10.941 1.00 5.20 C ATOM 0 H ILE A 9 5.366 -3.664 -14.438 1.00 42.15 H new ATOM 0 HA ILE A 9 2.725 -4.960 -14.433 1.00 22.24 H new ATOM 0 HB ILE A 9 4.185 -6.298 -12.986 1.00 0.24 H new ATOM 0 HG12 ILE A 9 2.638 -4.635 -11.025 1.00 72.01 H new ATOM 0 HG13 ILE A 9 1.757 -5.419 -12.321 1.00 72.01 H new ATOM 0 HG21 ILE A 9 5.291 -5.296 -11.026 1.00 20.34 H new ATOM 0 HG22 ILE A 9 5.908 -4.613 -12.549 1.00 20.34 H new ATOM 0 HG23 ILE A 9 4.761 -3.682 -11.555 1.00 20.34 H new ATOM 0 HD11 ILE A 9 1.781 -6.812 -10.311 1.00 5.20 H new ATOM 0 HD12 ILE A 9 2.667 -7.609 -11.632 1.00 5.20 H new ATOM 0 HD13 ILE A 9 3.561 -6.812 -10.316 1.00 5.20 H new ATOM 178 N TYR A 10 1.700 -2.873 -13.562 1.00 14.15 N ATOM 179 CA TYR A 10 1.084 -1.616 -13.151 1.00 64.30 C ATOM 180 C TYR A 10 0.899 -1.570 -11.637 1.00 55.45 C ATOM 181 O TYR A 10 0.069 -2.289 -11.080 1.00 51.43 O ATOM 182 CB TYR A 10 -0.265 -1.433 -13.848 1.00 30.43 C ATOM 183 CG TYR A 10 -0.151 -1.209 -15.339 1.00 12.55 C ATOM 184 CD1 TYR A 10 -0.142 -2.280 -16.224 1.00 5.34 C ATOM 185 CD2 TYR A 10 -0.052 0.075 -15.862 1.00 75.41 C ATOM 186 CE1 TYR A 10 -0.037 -2.079 -17.586 1.00 71.25 C ATOM 187 CE2 TYR A 10 0.051 0.285 -17.224 1.00 32.55 C ATOM 188 CZ TYR A 10 0.058 -0.795 -18.082 1.00 23.45 C ATOM 189 OH TYR A 10 0.163 -0.590 -19.438 1.00 75.53 O ATOM 0 H TYR A 10 1.054 -3.543 -13.979 1.00 14.15 H new ATOM 0 HA TYR A 10 1.748 -0.802 -13.442 1.00 64.30 H new ATOM 0 HB2 TYR A 10 -0.880 -2.315 -13.668 1.00 30.43 H new ATOM 0 HB3 TYR A 10 -0.784 -0.585 -13.400 1.00 30.43 H new ATOM 0 HD1 TYR A 10 -0.218 -3.287 -15.840 1.00 5.34 H new ATOM 0 HD2 TYR A 10 -0.056 0.923 -15.193 1.00 75.41 H new ATOM 0 HE1 TYR A 10 -0.029 -2.923 -18.260 1.00 71.25 H new ATOM 0 HE2 TYR A 10 0.126 1.289 -17.614 1.00 32.55 H new ATOM 0 HH TYR A 10 0.220 0.371 -19.620 1.00 75.53 H new ATOM 199 N ARG A 11 1.677 -0.718 -10.978 1.00 52.54 N ATOM 200 CA ARG A 11 1.600 -0.576 -9.529 1.00 75.14 C ATOM 201 C ARG A 11 2.107 0.794 -9.089 1.00 71.10 C ATOM 202 O ARG A 11 2.517 1.610 -9.915 1.00 21.32 O ATOM 203 CB ARG A 11 2.411 -1.677 -8.844 1.00 44.12 C ATOM 204 CG ARG A 11 1.696 -3.017 -8.789 1.00 13.31 C ATOM 205 CD ARG A 11 2.425 -4.001 -7.888 1.00 62.12 C ATOM 206 NE ARG A 11 1.524 -5.009 -7.336 1.00 61.10 N ATOM 207 CZ ARG A 11 0.583 -4.740 -6.438 1.00 74.43 C ATOM 208 NH1 ARG A 11 0.419 -3.502 -5.994 1.00 45.22 N ATOM 209 NH2 ARG A 11 -0.199 -5.712 -5.983 1.00 44.34 N ATOM 0 H ARG A 11 2.368 -0.115 -11.425 1.00 52.54 H new ATOM 0 HA ARG A 11 0.555 -0.668 -9.235 1.00 75.14 H new ATOM 0 HB2 ARG A 11 3.357 -1.801 -9.371 1.00 44.12 H new ATOM 0 HB3 ARG A 11 2.651 -1.361 -7.829 1.00 44.12 H new ATOM 0 HG2 ARG A 11 0.679 -2.873 -8.425 1.00 13.31 H new ATOM 0 HG3 ARG A 11 1.619 -3.431 -9.794 1.00 13.31 H new ATOM 0 HD2 ARG A 11 3.216 -4.493 -8.454 1.00 62.12 H new ATOM 0 HD3 ARG A 11 2.905 -3.459 -7.073 1.00 62.12 H new ATOM 0 HE ARG A 11 1.623 -5.972 -7.658 1.00 61.10 H new ATOM 0 HH11 ARG A 11 1.016 -2.752 -6.342 1.00 45.22 H new ATOM 0 HH12 ARG A 11 -0.305 -3.299 -5.304 1.00 45.22 H new ATOM 0 HH21 ARG A 11 -0.077 -6.666 -6.323 1.00 44.34 H new ATOM 0 HH22 ARG A 11 -0.921 -5.505 -5.293 1.00 44.34 H new ATOM 223 N ARG A 12 2.075 1.039 -7.783 1.00 42.23 N ATOM 224 CA ARG A 12 2.530 2.311 -7.233 1.00 70.45 C ATOM 225 C ARG A 12 3.349 2.092 -5.965 1.00 12.45 C ATOM 226 O ARG A 12 2.995 1.270 -5.119 1.00 51.33 O ATOM 227 CB ARG A 12 1.335 3.217 -6.933 1.00 0.14 C ATOM 228 CG ARG A 12 1.672 4.699 -6.961 1.00 22.12 C ATOM 229 CD ARG A 12 0.511 5.544 -6.463 1.00 15.25 C ATOM 230 NE ARG A 12 -0.655 5.442 -7.336 1.00 73.22 N ATOM 231 CZ ARG A 12 -0.724 6.002 -8.539 1.00 21.03 C ATOM 232 NH1 ARG A 12 0.301 6.700 -9.008 1.00 11.21 N ATOM 233 NH2 ARG A 12 -1.819 5.864 -9.275 1.00 33.22 N ATOM 0 H ARG A 12 1.739 0.374 -7.086 1.00 42.23 H new ATOM 0 HA ARG A 12 3.165 2.794 -7.975 1.00 70.45 H new ATOM 0 HB2 ARG A 12 0.548 3.018 -7.660 1.00 0.14 H new ATOM 0 HB3 ARG A 12 0.934 2.963 -5.952 1.00 0.14 H new ATOM 0 HG2 ARG A 12 2.550 4.885 -6.343 1.00 22.12 H new ATOM 0 HG3 ARG A 12 1.929 4.996 -7.978 1.00 22.12 H new ATOM 0 HD2 ARG A 12 0.239 5.228 -5.456 1.00 15.25 H new ATOM 0 HD3 ARG A 12 0.824 6.586 -6.396 1.00 15.25 H new ATOM 0 HE ARG A 12 -1.461 4.912 -7.004 1.00 73.22 H new ATOM 0 HH11 ARG A 12 1.145 6.808 -8.445 1.00 11.21 H new ATOM 0 HH12 ARG A 12 0.246 7.129 -9.932 1.00 11.21 H new ATOM 0 HH21 ARG A 12 -2.609 5.327 -8.918 1.00 33.22 H new ATOM 0 HH22 ARG A 12 -1.871 6.294 -10.198 1.00 33.22 H new