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+ 171:sc= -0.72 (180deg=-1.1) USER MOD Single : A 1 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00743) 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 0.259 0.276 -0.928 1.00 61.11 N ATOM 2 CA LYS A 1 1.503 0.749 -1.524 1.00 53.13 C ATOM 3 C LYS A 1 2.590 -0.317 -1.433 1.00 51.04 C ATOM 4 O LYS A 1 2.840 -0.871 -0.363 1.00 63.42 O ATOM 5 CB LYS A 1 1.970 2.030 -0.830 1.00 4.04 C ATOM 6 CG LYS A 1 1.957 1.939 0.686 1.00 2.35 C ATOM 7 CD LYS A 1 0.620 2.378 1.260 1.00 43.42 C ATOM 8 CE LYS A 1 0.735 2.732 2.735 1.00 45.13 C ATOM 9 NZ LYS A 1 1.350 4.073 2.937 1.00 10.31 N ATOM 0 H1 LYS A 1 -0.417 1.064 -0.863 1.00 61.11 H new ATOM 0 H2 LYS A 1 -0.144 -0.478 -1.519 1.00 61.11 H new ATOM 0 H3 LYS A 1 0.450 -0.096 0.024 1.00 61.11 H new ATOM 0 HA LYS A 1 1.315 0.961 -2.576 1.00 53.13 H new ATOM 0 HB2 LYS A 1 2.981 2.266 -1.163 1.00 4.04 H new ATOM 0 HB3 LYS A 1 1.331 2.856 -1.142 1.00 4.04 H new ATOM 0 HG2 LYS A 1 2.166 0.914 0.992 1.00 2.35 H new ATOM 0 HG3 LYS A 1 2.752 2.562 1.096 1.00 2.35 H new ATOM 0 HD2 LYS A 1 0.251 3.241 0.706 1.00 43.42 H new ATOM 0 HD3 LYS A 1 -0.111 1.580 1.132 1.00 43.42 H new ATOM 0 HE2 LYS A 1 -0.255 2.714 3.191 1.00 45.13 H new ATOM 0 HE3 LYS A 1 1.334 1.977 3.244 1.00 45.13 H new ATOM 0 HZ1 LYS A 1 1.364 4.299 3.952 1.00 10.31 H new ATOM 0 HZ2 LYS A 1 2.323 4.068 2.570 1.00 10.31 H new ATOM 0 HZ3 LYS A 1 0.793 4.790 2.431 1.00 10.31 H new ATOM 23 N TRP A 2 3.232 -0.597 -2.561 1.00 65.42 N ATOM 24 CA TRP A 2 4.294 -1.596 -2.608 1.00 22.45 C ATOM 25 C TRP A 2 5.632 -0.953 -2.955 1.00 22.12 C ATOM 26 O TRP A 2 5.717 0.260 -3.148 1.00 23.12 O ATOM 27 CB TRP A 2 3.956 -2.683 -3.630 1.00 0.23 C ATOM 28 CG TRP A 2 4.716 -2.547 -4.914 1.00 64.32 C ATOM 29 CD1 TRP A 2 4.543 -1.590 -5.872 1.00 52.42 C ATOM 30 CD2 TRP A 2 5.769 -3.399 -5.381 1.00 54.41 C ATOM 31 NE1 TRP A 2 5.424 -1.794 -6.907 1.00 33.33 N ATOM 32 CE2 TRP A 2 6.187 -2.897 -6.629 1.00 63.11 C ATOM 33 CE3 TRP A 2 6.399 -4.534 -4.866 1.00 22.13 C ATOM 34 CZ2 TRP A 2 7.206 -3.494 -7.367 1.00 30.10 C ATOM 35 CZ3 TRP A 2 7.410 -5.126 -5.599 1.00 52.54 C ATOM 36 CH2 TRP A 2 7.806 -4.605 -6.838 1.00 52.35 C ATOM 0 H TRP A 2 3.036 -0.147 -3.455 1.00 65.42 H new ATOM 0 HA TRP A 2 4.376 -2.049 -1.620 1.00 22.45 H new ATOM 0 HB2 TRP A 2 4.165 -3.660 -3.194 1.00 0.23 H new ATOM 0 HB3 TRP A 2 2.888 -2.652 -3.843 1.00 0.23 H new ATOM 0 HD1 TRP A 2 3.820 -0.790 -5.824 1.00 52.42 H new ATOM 0 HE1 TRP A 2 5.498 -1.218 -7.745 1.00 33.33 H new ATOM 0 HE3 TRP A 2 6.101 -4.942 -3.911 1.00 22.13 H new ATOM 0 HZ2 TRP A 2 7.512 -3.095 -8.323 1.00 30.10 H new ATOM 0 HZ3 TRP A 2 7.903 -6.005 -5.210 1.00 52.54 H new ATOM 0 HH2 TRP A 2 8.600 -5.089 -7.386 1.00 52.35 H new ATOM 47 N PHE A 3 6.675 -1.773 -3.033 1.00 43.31 N ATOM 48 CA PHE A 3 8.010 -1.282 -3.357 1.00 21.53 C ATOM 49 C PHE A 3 7.997 -0.488 -4.659 1.00 54.41 C ATOM 50 O PHE A 3 6.951 -0.324 -5.288 1.00 10.20 O ATOM 51 CB PHE A 3 8.992 -2.450 -3.469 1.00 61.50 C ATOM 52 CG PHE A 3 9.986 -2.508 -2.345 1.00 22.14 C ATOM 53 CD1 PHE A 3 10.808 -1.426 -2.073 1.00 23.41 C ATOM 54 CD2 PHE A 3 10.099 -3.644 -1.560 1.00 30.34 C ATOM 55 CE1 PHE A 3 11.724 -1.476 -1.039 1.00 10.13 C ATOM 56 CE2 PHE A 3 11.012 -3.699 -0.524 1.00 24.42 C ATOM 57 CZ PHE A 3 11.827 -2.615 -0.264 1.00 13.52 C ATOM 0 H PHE A 3 6.622 -2.780 -2.877 1.00 43.31 H new ATOM 0 HA PHE A 3 8.332 -0.621 -2.552 1.00 21.53 H new ATOM 0 HB2 PHE A 3 8.431 -3.384 -3.496 1.00 61.50 H new ATOM 0 HB3 PHE A 3 9.529 -2.373 -4.414 1.00 61.50 H new ATOM 0 HD1 PHE A 3 10.732 -0.533 -2.676 1.00 23.41 H new ATOM 0 HD2 PHE A 3 9.466 -4.496 -1.760 1.00 30.34 H new ATOM 0 HE1 PHE A 3 12.358 -0.626 -0.837 1.00 10.13 H new ATOM 0 HE2 PHE A 3 11.088 -4.590 0.082 1.00 24.42 H new ATOM 0 HZ PHE A 3 12.543 -2.658 0.543 1.00 13.52 H new ATOM 67 N ARG A 4 9.165 0.004 -5.057 1.00 42.41 N ATOM 68 CA ARG A 4 9.288 0.784 -6.283 1.00 64.21 C ATOM 69 C ARG A 4 8.749 0.005 -7.479 1.00 74.20 C ATOM 70 O ARG A 4 9.149 -1.133 -7.724 1.00 34.42 O ATOM 71 CB ARG A 4 10.750 1.164 -6.526 1.00 61.03 C ATOM 72 CG ARG A 4 10.971 1.945 -7.811 1.00 74.15 C ATOM 73 CD ARG A 4 11.467 1.045 -8.932 1.00 71.31 C ATOM 74 NE ARG A 4 12.925 1.017 -9.007 1.00 22.13 N ATOM 75 CZ ARG A 4 13.599 0.649 -10.091 1.00 33.11 C ATOM 76 NH1 ARG A 4 12.948 0.280 -11.186 1.00 5.11 N ATOM 77 NH2 ARG A 4 14.926 0.650 -10.081 1.00 74.13 N ATOM 0 H ARG A 4 10.040 -0.123 -4.549 1.00 42.41 H new ATOM 0 HA ARG A 4 8.697 1.693 -6.167 1.00 64.21 H new ATOM 0 HB2 ARG A 4 11.107 1.757 -5.684 1.00 61.03 H new ATOM 0 HB3 ARG A 4 11.353 0.256 -6.554 1.00 61.03 H new ATOM 0 HG2 ARG A 4 10.039 2.423 -8.112 1.00 74.15 H new ATOM 0 HG3 ARG A 4 11.695 2.741 -7.635 1.00 74.15 H new ATOM 0 HD2 ARG A 4 11.093 0.033 -8.777 1.00 71.31 H new ATOM 0 HD3 ARG A 4 11.062 1.393 -9.882 1.00 71.31 H new ATOM 0 HE ARG A 4 13.455 1.295 -8.181 1.00 22.13 H new ATOM 0 HH11 ARG A 4 11.928 0.278 -11.197 1.00 5.11 H new ATOM 0 HH12 ARG A 4 13.467 -0.002 -12.017 1.00 5.11 H new ATOM 0 HH21 ARG A 4 15.429 0.933 -9.240 1.00 74.13 H new ATOM 0 HH22 ARG A 4 15.442 0.367 -10.914 1.00 74.13 H new ATOM 91 N VAL A 5 7.837 0.626 -8.221 1.00 0.12 N ATOM 92 CA VAL A 5 7.242 -0.008 -9.391 1.00 65.13 C ATOM 93 C VAL A 5 8.280 -0.222 -10.487 1.00 44.54 C ATOM 94 O VAL A 5 9.092 0.661 -10.768 1.00 62.53 O ATOM 95 CB VAL A 5 6.081 0.832 -9.956 1.00 22.24 C ATOM 96 CG1 VAL A 5 5.034 1.085 -8.882 1.00 3.43 C ATOM 97 CG2 VAL A 5 6.601 2.143 -10.526 1.00 14.13 C ATOM 0 H VAL A 5 7.494 1.568 -8.032 1.00 0.12 H new ATOM 0 HA VAL A 5 6.856 -0.974 -9.065 1.00 65.13 H new ATOM 0 HB VAL A 5 5.610 0.273 -10.764 1.00 22.24 H new ATOM 0 HG11 VAL A 5 4.221 1.680 -9.299 1.00 3.43 H new ATOM 0 HG12 VAL A 5 4.641 0.133 -8.526 1.00 3.43 H new ATOM 0 HG13 VAL A 5 5.488 1.624 -8.051 1.00 3.43 H new ATOM 0 HG21 VAL A 5 5.768 2.724 -10.921 1.00 14.13 H new ATOM 0 HG22 VAL A 5 7.098 2.710 -9.739 1.00 14.13 H new ATOM 0 HG23 VAL A 5 7.310 1.935 -11.327 1.00 14.13 H new ATOM 107 N TYR A 6 8.248 -1.398 -11.104 1.00 1.41 N ATOM 108 CA TYR A 6 9.187 -1.728 -12.169 1.00 25.41 C ATOM 109 C TYR A 6 8.462 -1.907 -13.499 1.00 42.32 C ATOM 110 O TYR A 6 7.278 -2.243 -13.533 1.00 44.23 O ATOM 111 CB TYR A 6 9.958 -3.003 -11.820 1.00 72.13 C ATOM 112 CG TYR A 6 11.357 -3.041 -12.392 1.00 51.44 C ATOM 113 CD1 TYR A 6 11.575 -3.361 -13.726 1.00 60.35 C ATOM 114 CD2 TYR A 6 12.461 -2.754 -11.599 1.00 31.24 C ATOM 115 CE1 TYR A 6 12.852 -3.398 -14.253 1.00 14.51 C ATOM 116 CE2 TYR A 6 13.741 -2.787 -12.117 1.00 0.41 C ATOM 117 CZ TYR A 6 13.931 -3.109 -13.444 1.00 63.24 C ATOM 118 OH TYR A 6 15.204 -3.143 -13.965 1.00 45.24 O ATOM 0 H TYR A 6 7.582 -2.139 -10.885 1.00 1.41 H new ATOM 0 HA TYR A 6 9.890 -0.901 -12.268 1.00 25.41 H new ATOM 0 HB2 TYR A 6 10.015 -3.097 -10.736 1.00 72.13 H new ATOM 0 HB3 TYR A 6 9.401 -3.866 -12.186 1.00 72.13 H new ATOM 0 HD1 TYR A 6 10.732 -3.585 -14.363 1.00 60.35 H new ATOM 0 HD2 TYR A 6 12.316 -2.501 -10.559 1.00 31.24 H new ATOM 0 HE1 TYR A 6 13.004 -3.652 -15.292 1.00 14.51 H new ATOM 0 HE2 TYR A 6 14.588 -2.562 -11.486 1.00 0.41 H new ATOM 0 HH TYR A 6 15.850 -2.914 -13.265 1.00 45.24 H new ATOM 128 N ARG A 7 9.182 -1.680 -14.593 1.00 50.51 N ATOM 129 CA ARG A 7 8.608 -1.814 -15.927 1.00 24.14 C ATOM 130 C ARG A 7 8.204 -3.260 -16.201 1.00 42.32 C ATOM 131 O ARG A 7 9.055 -4.134 -16.355 1.00 64.52 O ATOM 132 CB ARG A 7 9.608 -1.343 -16.985 1.00 13.02 C ATOM 133 CG ARG A 7 9.786 0.166 -17.025 1.00 71.11 C ATOM 134 CD ARG A 7 10.672 0.653 -15.889 1.00 71.12 C ATOM 135 NE ARG A 7 11.061 2.050 -16.059 1.00 41.21 N ATOM 136 CZ ARG A 7 11.835 2.707 -15.202 1.00 14.12 C ATOM 137 NH1 ARG A 7 12.299 2.096 -14.121 1.00 4.22 N ATOM 138 NH2 ARG A 7 12.145 3.978 -15.426 1.00 30.45 N ATOM 0 H ARG A 7 10.163 -1.403 -14.582 1.00 50.51 H new ATOM 0 HA ARG A 7 7.716 -1.190 -15.977 1.00 24.14 H new ATOM 0 HB2 ARG A 7 10.574 -1.809 -16.793 1.00 13.02 H new ATOM 0 HB3 ARG A 7 9.277 -1.688 -17.965 1.00 13.02 H new ATOM 0 HG2 ARG A 7 10.224 0.457 -17.980 1.00 71.11 H new ATOM 0 HG3 ARG A 7 8.812 0.650 -16.961 1.00 71.11 H new ATOM 0 HD2 ARG A 7 10.145 0.536 -14.942 1.00 71.12 H new ATOM 0 HD3 ARG A 7 11.566 0.032 -15.835 1.00 71.12 H new ATOM 0 HE ARG A 7 10.720 2.549 -16.881 1.00 41.21 H new ATOM 0 HH11 ARG A 7 12.062 1.120 -13.946 1.00 4.22 H new ATOM 0 HH12 ARG A 7 12.893 2.602 -13.464 1.00 4.22 H new ATOM 0 HH21 ARG A 7 11.789 4.451 -16.257 1.00 30.45 H new ATOM 0 HH22 ARG A 7 12.739 4.482 -14.768 1.00 30.45 H new ATOM 152 N GLY A 8 6.898 -3.503 -16.261 1.00 3.33 N ATOM 153 CA GLY A 8 6.404 -4.843 -16.516 1.00 21.12 C ATOM 154 C GLY A 8 5.204 -5.192 -15.658 1.00 0.31 C ATOM 155 O GLY A 8 4.411 -6.064 -16.013 1.00 62.33 O ATOM 0 H GLY A 8 6.174 -2.796 -16.138 1.00 3.33 H new ATOM 0 HA2 GLY A 8 6.133 -4.933 -17.568 1.00 21.12 H new ATOM 0 HA3 GLY A 8 7.201 -5.562 -16.330 1.00 21.12 H new ATOM 159 N ILE A 9 5.071 -4.510 -14.525 1.00 73.30 N ATOM 160 CA ILE A 9 3.959 -4.753 -13.614 1.00 61.51 C ATOM 161 C ILE A 9 3.287 -3.447 -13.205 1.00 43.14 C ATOM 162 O ILE A 9 3.946 -2.517 -12.739 1.00 64.24 O ATOM 163 CB ILE A 9 4.422 -5.498 -12.348 1.00 15.03 C ATOM 164 CG1 ILE A 9 3.233 -5.758 -11.420 1.00 10.22 C ATOM 165 CG2 ILE A 9 5.498 -4.700 -11.628 1.00 1.04 C ATOM 166 CD1 ILE A 9 2.138 -6.584 -12.057 1.00 51.14 C ATOM 0 H ILE A 9 5.719 -3.785 -14.216 1.00 73.30 H new ATOM 0 HA ILE A 9 3.242 -5.375 -14.150 1.00 61.51 H new ATOM 0 HB ILE A 9 4.846 -6.458 -12.643 1.00 15.03 H new ATOM 0 HG12 ILE A 9 3.587 -6.268 -10.524 1.00 10.22 H new ATOM 0 HG13 ILE A 9 2.817 -4.803 -11.100 1.00 10.22 H new ATOM 0 HG21 ILE A 9 5.815 -5.239 -10.735 1.00 1.04 H new ATOM 0 HG22 ILE A 9 6.352 -4.561 -12.290 1.00 1.04 H new ATOM 0 HG23 ILE A 9 5.099 -3.727 -11.341 1.00 1.04 H new ATOM 0 HD11 ILE A 9 1.328 -6.728 -11.342 1.00 51.14 H new ATOM 0 HD12 ILE A 9 1.757 -6.066 -12.937 1.00 51.14 H new ATOM 0 HD13 ILE A 9 2.539 -7.554 -12.352 1.00 51.14 H new ATOM 178 N TYR A 10 1.972 -3.384 -13.382 1.00 23.15 N ATOM 179 CA TYR A 10 1.210 -2.191 -13.032 1.00 24.24 C ATOM 180 C TYR A 10 0.987 -2.110 -11.525 1.00 2.14 C ATOM 181 O TYR A 10 0.231 -2.896 -10.955 1.00 31.55 O ATOM 182 CB TYR A 10 -0.135 -2.189 -13.759 1.00 14.44 C ATOM 183 CG TYR A 10 -0.013 -2.319 -15.260 1.00 1.00 C ATOM 184 CD1 TYR A 10 0.008 -3.568 -15.869 1.00 4.21 C ATOM 185 CD2 TYR A 10 0.083 -1.194 -16.069 1.00 54.15 C ATOM 186 CE1 TYR A 10 0.121 -3.692 -17.240 1.00 70.02 C ATOM 187 CE2 TYR A 10 0.194 -1.309 -17.442 1.00 11.54 C ATOM 188 CZ TYR A 10 0.213 -2.560 -18.022 1.00 51.52 C ATOM 189 OH TYR A 10 0.325 -2.678 -19.389 1.00 1.04 O ATOM 0 H TYR A 10 1.412 -4.145 -13.766 1.00 23.15 H new ATOM 0 HA TYR A 10 1.785 -1.319 -13.343 1.00 24.24 H new ATOM 0 HB2 TYR A 10 -0.744 -3.010 -13.380 1.00 14.44 H new ATOM 0 HB3 TYR A 10 -0.664 -1.265 -13.525 1.00 14.44 H new ATOM 0 HD1 TYR A 10 -0.065 -4.457 -15.260 1.00 4.21 H new ATOM 0 HD2 TYR A 10 0.071 -0.213 -15.618 1.00 54.15 H new ATOM 0 HE1 TYR A 10 0.137 -4.670 -17.697 1.00 70.02 H new ATOM 0 HE2 TYR A 10 0.265 -0.424 -18.057 1.00 11.54 H new ATOM 0 HH TYR A 10 0.378 -1.786 -19.791 1.00 1.04 H new ATOM 199 N ARG A 11 1.651 -1.152 -10.886 1.00 31.04 N ATOM 200 CA ARG A 11 1.526 -0.967 -9.445 1.00 5.11 C ATOM 201 C ARG A 11 1.859 0.469 -9.051 1.00 2.15 C ATOM 202 O ARG A 11 2.182 1.298 -9.902 1.00 10.14 O ATOM 203 CB ARG A 11 2.448 -1.937 -8.703 1.00 75.31 C ATOM 204 CG ARG A 11 1.864 -3.332 -8.547 1.00 11.12 C ATOM 205 CD ARG A 11 2.397 -4.023 -7.301 1.00 40.43 C ATOM 206 NE ARG A 11 1.432 -4.966 -6.743 1.00 60.01 N ATOM 207 CZ ARG A 11 0.348 -4.597 -6.070 1.00 51.42 C ATOM 208 NH1 ARG A 11 0.092 -3.311 -5.873 1.00 51.44 N ATOM 209 NH2 ARG A 11 -0.483 -5.514 -5.593 1.00 30.41 N ATOM 0 H ARG A 11 2.281 -0.492 -11.343 1.00 31.04 H new ATOM 0 HA ARG A 11 0.493 -1.173 -9.166 1.00 5.11 H new ATOM 0 HB2 ARG A 11 3.395 -2.006 -9.238 1.00 75.31 H new ATOM 0 HB3 ARG A 11 2.669 -1.532 -7.715 1.00 75.31 H new ATOM 0 HG2 ARG A 11 0.777 -3.269 -8.493 1.00 11.12 H new ATOM 0 HG3 ARG A 11 2.105 -3.929 -9.427 1.00 11.12 H new ATOM 0 HD2 ARG A 11 3.319 -4.550 -7.545 1.00 40.43 H new ATOM 0 HD3 ARG A 11 2.647 -3.274 -6.550 1.00 40.43 H new ATOM 0 HE ARG A 11 1.600 -5.963 -6.877 1.00 60.01 H new ATOM 0 HH11 ARG A 11 0.728 -2.603 -6.239 1.00 51.44 H new ATOM 0 HH12 ARG A 11 -0.741 -3.030 -5.356 1.00 51.44 H new ATOM 0 HH21 ARG A 11 -0.290 -6.504 -5.743 1.00 30.41 H new ATOM 0 HH22 ARG A 11 -1.315 -5.229 -5.076 1.00 30.41 H new ATOM 223 N ARG A 12 1.778 0.756 -7.755 1.00 73.44 N ATOM 224 CA ARG A 12 2.068 2.091 -7.249 1.00 3.44 C ATOM 225 C ARG A 12 2.889 2.019 -5.964 1.00 73.11 C ATOM 226 O ARG A 12 2.624 1.191 -5.093 1.00 32.35 O ATOM 227 CB ARG A 12 0.769 2.857 -6.994 1.00 12.31 C ATOM 228 CG ARG A 12 0.968 4.354 -6.822 1.00 52.43 C ATOM 229 CD ARG A 12 1.010 5.068 -8.164 1.00 41.14 C ATOM 230 NE ARG A 12 1.494 6.440 -8.040 1.00 3.34 N ATOM 231 CZ ARG A 12 2.776 6.757 -7.893 1.00 61.15 C ATOM 232 NH1 ARG A 12 3.697 5.804 -7.855 1.00 4.24 N ATOM 233 NH2 ARG A 12 3.139 8.029 -7.786 1.00 74.25 N ATOM 0 H ARG A 12 1.514 0.081 -7.037 1.00 73.44 H new ATOM 0 HA ARG A 12 2.651 2.619 -8.004 1.00 3.44 H new ATOM 0 HB2 ARG A 12 0.086 2.683 -7.825 1.00 12.31 H new ATOM 0 HB3 ARG A 12 0.291 2.457 -6.099 1.00 12.31 H new ATOM 0 HG2 ARG A 12 0.159 4.763 -6.216 1.00 52.43 H new ATOM 0 HG3 ARG A 12 1.896 4.539 -6.281 1.00 52.43 H new ATOM 0 HD2 ARG A 12 1.655 4.517 -8.848 1.00 41.14 H new ATOM 0 HD3 ARG A 12 0.012 5.074 -8.603 1.00 41.14 H new ATOM 0 HE ARG A 12 0.810 7.197 -8.068 1.00 3.34 H new ATOM 0 HH11 ARG A 12 3.422 4.825 -7.939 1.00 4.24 H new ATOM 0 HH12 ARG A 12 4.681 6.050 -7.742 1.00 4.24 H new ATOM 0 HH21 ARG A 12 2.433 8.765 -7.817 1.00 74.25 H new ATOM 0 HH22 ARG A 12 4.124 8.271 -7.673 1.00 74.25 H new