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+ -155:sc= -0.0562 (180deg=-0.707) USER MOD Single : A 1 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0231) 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 0.574 -0.061 -0.208 1.00 14.23 N ATOM 2 CA LYS A 1 1.674 0.253 -1.111 1.00 70.35 C ATOM 3 C LYS A 1 2.759 -0.817 -1.039 1.00 72.25 C ATOM 4 O LYS A 1 2.978 -1.422 0.010 1.00 4.21 O ATOM 5 CB LYS A 1 2.268 1.621 -0.769 1.00 64.32 C ATOM 6 CG LYS A 1 1.276 2.764 -0.894 1.00 32.43 C ATOM 7 CD LYS A 1 1.049 3.150 -2.346 1.00 22.43 C ATOM 8 CE LYS A 1 -0.191 4.016 -2.505 1.00 62.01 C ATOM 9 NZ LYS A 1 -1.443 3.214 -2.418 1.00 4.25 N ATOM 0 H1 LYS A 1 -0.297 0.393 -0.551 1.00 14.23 H new ATOM 0 H2 LYS A 1 0.437 -1.091 -0.173 1.00 14.23 H new ATOM 0 H3 LYS A 1 0.796 0.291 0.745 1.00 14.23 H new ATOM 0 HA LYS A 1 1.281 0.279 -2.127 1.00 70.35 H new ATOM 0 HB2 LYS A 1 2.654 1.596 0.250 1.00 64.32 H new ATOM 0 HB3 LYS A 1 3.116 1.814 -1.426 1.00 64.32 H new ATOM 0 HG2 LYS A 1 0.328 2.475 -0.441 1.00 32.43 H new ATOM 0 HG3 LYS A 1 1.643 3.628 -0.340 1.00 32.43 H new ATOM 0 HD2 LYS A 1 1.920 3.687 -2.721 1.00 22.43 H new ATOM 0 HD3 LYS A 1 0.945 2.249 -2.951 1.00 22.43 H new ATOM 0 HE2 LYS A 1 -0.198 4.785 -1.733 1.00 62.01 H new ATOM 0 HE3 LYS A 1 -0.155 4.529 -3.466 1.00 62.01 H new ATOM 0 HZ1 LYS A 1 -2.258 3.817 -2.648 1.00 4.25 H new ATOM 0 HZ2 LYS A 1 -1.396 2.423 -3.092 1.00 4.25 H new ATOM 0 HZ3 LYS A 1 -1.550 2.841 -1.453 1.00 4.25 H new ATOM 23 N TRP A 2 3.434 -1.044 -2.160 1.00 62.41 N ATOM 24 CA TRP A 2 4.498 -2.041 -2.223 1.00 14.33 C ATOM 25 C TRP A 2 5.839 -1.386 -2.532 1.00 64.10 C ATOM 26 O TRP A 2 5.926 -0.168 -2.687 1.00 13.33 O ATOM 27 CB TRP A 2 4.174 -3.096 -3.282 1.00 44.42 C ATOM 28 CG TRP A 2 4.952 -2.920 -4.551 1.00 71.25 C ATOM 29 CD1 TRP A 2 4.790 -1.934 -5.482 1.00 42.21 C ATOM 30 CD2 TRP A 2 6.011 -3.756 -5.030 1.00 24.02 C ATOM 31 NE1 TRP A 2 5.685 -2.106 -6.510 1.00 63.22 N ATOM 32 CE2 TRP A 2 6.446 -3.216 -6.256 1.00 64.42 C ATOM 33 CE3 TRP A 2 6.636 -4.906 -4.541 1.00 23.22 C ATOM 34 CZ2 TRP A 2 7.476 -3.790 -6.998 1.00 53.40 C ATOM 35 CZ3 TRP A 2 7.658 -5.474 -5.278 1.00 74.25 C ATOM 36 CH2 TRP A 2 8.070 -4.915 -6.496 1.00 33.44 C ATOM 0 H TRP A 2 3.264 -0.552 -3.037 1.00 62.41 H new ATOM 0 HA TRP A 2 4.568 -2.525 -1.249 1.00 14.33 H new ATOM 0 HB2 TRP A 2 4.378 -4.086 -2.873 1.00 44.42 H new ATOM 0 HB3 TRP A 2 3.109 -3.058 -3.509 1.00 44.42 H new ATOM 0 HD1 TRP A 2 4.065 -1.136 -5.419 1.00 42.21 H new ATOM 0 HE1 TRP A 2 5.769 -1.505 -7.330 1.00 63.22 H new ATOM 0 HE3 TRP A 2 6.326 -5.343 -3.603 1.00 23.22 H new ATOM 0 HZ2 TRP A 2 7.794 -3.362 -7.937 1.00 53.40 H new ATOM 0 HZ3 TRP A 2 8.147 -6.363 -4.909 1.00 74.25 H new ATOM 0 HH2 TRP A 2 8.872 -5.382 -7.049 1.00 33.44 H new ATOM 47 N PHE A 3 6.884 -2.202 -2.621 1.00 65.12 N ATOM 48 CA PHE A 3 8.223 -1.701 -2.912 1.00 31.34 C ATOM 49 C PHE A 3 8.226 -0.867 -4.189 1.00 41.02 C ATOM 50 O PHE A 3 7.189 -0.685 -4.827 1.00 12.21 O ATOM 51 CB PHE A 3 9.208 -2.865 -3.046 1.00 54.43 C ATOM 52 CG PHE A 3 10.186 -2.956 -1.911 1.00 4.03 C ATOM 53 CD1 PHE A 3 11.002 -1.882 -1.593 1.00 40.25 C ATOM 54 CD2 PHE A 3 10.291 -4.116 -1.161 1.00 23.42 C ATOM 55 CE1 PHE A 3 11.904 -1.962 -0.549 1.00 34.42 C ATOM 56 CE2 PHE A 3 11.191 -4.203 -0.115 1.00 14.41 C ATOM 57 CZ PHE A 3 11.999 -3.125 0.191 1.00 54.13 C ATOM 0 H PHE A 3 6.830 -3.213 -2.496 1.00 65.12 H new ATOM 0 HA PHE A 3 8.534 -1.065 -2.083 1.00 31.34 H new ATOM 0 HB2 PHE A 3 8.649 -3.798 -3.109 1.00 54.43 H new ATOM 0 HB3 PHE A 3 9.758 -2.759 -3.981 1.00 54.43 H new ATOM 0 HD1 PHE A 3 10.932 -0.971 -2.168 1.00 40.25 H new ATOM 0 HD2 PHE A 3 9.663 -4.962 -1.396 1.00 23.42 H new ATOM 0 HE1 PHE A 3 12.533 -1.117 -0.312 1.00 34.42 H new ATOM 0 HE2 PHE A 3 11.262 -5.113 0.462 1.00 14.41 H new ATOM 0 HZ PHE A 3 12.703 -3.191 1.007 1.00 54.13 H new ATOM 67 N ARG A 4 9.399 -0.362 -4.556 1.00 64.22 N ATOM 68 CA ARG A 4 9.538 0.454 -5.756 1.00 2.30 C ATOM 69 C ARG A 4 9.009 -0.285 -6.981 1.00 72.22 C ATOM 70 O ARG A 4 9.393 -1.424 -7.246 1.00 20.41 O ATOM 71 CB ARG A 4 11.004 0.837 -5.972 1.00 33.33 C ATOM 72 CG ARG A 4 11.965 -0.333 -5.837 1.00 34.22 C ATOM 73 CD ARG A 4 13.286 -0.052 -6.535 1.00 71.22 C ATOM 74 NE ARG A 4 14.367 -0.886 -6.017 1.00 60.11 N ATOM 75 CZ ARG A 4 15.653 -0.652 -6.252 1.00 42.15 C ATOM 76 NH1 ARG A 4 16.017 0.386 -6.993 1.00 73.23 N ATOM 77 NH2 ARG A 4 16.579 -1.456 -5.746 1.00 31.41 N ATOM 0 H ARG A 4 10.267 -0.504 -4.039 1.00 64.22 H new ATOM 0 HA ARG A 4 8.949 1.361 -5.618 1.00 2.30 H new ATOM 0 HB2 ARG A 4 11.114 1.274 -6.964 1.00 33.33 H new ATOM 0 HB3 ARG A 4 11.279 1.608 -5.252 1.00 33.33 H new ATOM 0 HG2 ARG A 4 12.146 -0.537 -4.782 1.00 34.22 H new ATOM 0 HG3 ARG A 4 11.511 -1.229 -6.261 1.00 34.22 H new ATOM 0 HD2 ARG A 4 13.175 -0.226 -7.605 1.00 71.22 H new ATOM 0 HD3 ARG A 4 13.546 0.999 -6.409 1.00 71.22 H new ATOM 0 HE ARG A 4 14.121 -1.693 -5.443 1.00 60.11 H new ATOM 0 HH11 ARG A 4 15.309 1.007 -7.384 1.00 73.23 H new ATOM 0 HH12 ARG A 4 17.005 0.563 -7.172 1.00 73.23 H new ATOM 0 HH21 ARG A 4 16.304 -2.255 -5.175 1.00 31.41 H new ATOM 0 HH22 ARG A 4 17.566 -1.275 -5.928 1.00 31.41 H new ATOM 91 N VAL A 5 8.124 0.371 -7.725 1.00 72.33 N ATOM 92 CA VAL A 5 7.542 -0.224 -8.923 1.00 13.24 C ATOM 93 C VAL A 5 8.583 -0.367 -10.027 1.00 52.41 C ATOM 94 O VAL A 5 9.642 0.259 -9.981 1.00 2.23 O ATOM 95 CB VAL A 5 6.362 0.615 -9.449 1.00 44.43 C ATOM 96 CG1 VAL A 5 5.312 0.801 -8.365 1.00 4.14 C ATOM 97 CG2 VAL A 5 6.854 1.960 -9.963 1.00 54.32 C ATOM 0 H VAL A 5 7.794 1.314 -7.520 1.00 72.33 H new ATOM 0 HA VAL A 5 7.178 -1.212 -8.642 1.00 13.24 H new ATOM 0 HB VAL A 5 5.900 0.080 -10.279 1.00 44.43 H new ATOM 0 HG11 VAL A 5 4.487 1.396 -8.756 1.00 4.14 H new ATOM 0 HG12 VAL A 5 4.939 -0.173 -8.049 1.00 4.14 H new ATOM 0 HG13 VAL A 5 5.757 1.314 -7.512 1.00 4.14 H new ATOM 0 HG21 VAL A 5 6.008 2.540 -10.331 1.00 54.32 H new ATOM 0 HG22 VAL A 5 7.342 2.503 -9.153 1.00 54.32 H new ATOM 0 HG23 VAL A 5 7.565 1.802 -10.774 1.00 54.32 H new ATOM 107 N TYR A 6 8.274 -1.194 -11.020 1.00 3.53 N ATOM 108 CA TYR A 6 9.184 -1.420 -12.136 1.00 63.52 C ATOM 109 C TYR A 6 8.417 -1.536 -13.450 1.00 32.23 C ATOM 110 O TYR A 6 7.188 -1.609 -13.459 1.00 71.31 O ATOM 111 CB TYR A 6 10.008 -2.688 -11.901 1.00 10.34 C ATOM 112 CG TYR A 6 11.366 -2.659 -12.565 1.00 30.33 C ATOM 113 CD1 TYR A 6 12.340 -1.754 -12.161 1.00 55.30 C ATOM 114 CD2 TYR A 6 11.675 -3.537 -13.596 1.00 64.03 C ATOM 115 CE1 TYR A 6 13.582 -1.724 -12.765 1.00 54.53 C ATOM 116 CE2 TYR A 6 12.915 -3.515 -14.205 1.00 41.02 C ATOM 117 CZ TYR A 6 13.865 -2.606 -13.786 1.00 73.44 C ATOM 118 OH TYR A 6 15.100 -2.580 -14.391 1.00 63.45 O ATOM 0 H TYR A 6 7.401 -1.718 -11.074 1.00 3.53 H new ATOM 0 HA TYR A 6 9.856 -0.564 -12.202 1.00 63.52 H new ATOM 0 HB2 TYR A 6 10.140 -2.832 -10.829 1.00 10.34 H new ATOM 0 HB3 TYR A 6 9.450 -3.548 -12.272 1.00 10.34 H new ATOM 0 HD1 TYR A 6 12.122 -1.062 -11.361 1.00 55.30 H new ATOM 0 HD2 TYR A 6 10.933 -4.249 -13.927 1.00 64.03 H new ATOM 0 HE1 TYR A 6 14.327 -1.013 -12.439 1.00 54.53 H new ATOM 0 HE2 TYR A 6 13.140 -4.205 -15.005 1.00 41.02 H new ATOM 0 HH TYR A 6 15.136 -3.266 -15.090 1.00 63.45 H new ATOM 128 N ARG A 7 9.151 -1.553 -14.557 1.00 44.31 N ATOM 129 CA ARG A 7 8.541 -1.659 -15.877 1.00 4.10 C ATOM 130 C ARG A 7 8.115 -3.095 -16.165 1.00 23.51 C ATOM 131 O ARG A 7 8.953 -3.976 -16.354 1.00 61.24 O ATOM 132 CB ARG A 7 9.517 -1.180 -16.953 1.00 42.42 C ATOM 133 CG ARG A 7 10.132 0.178 -16.656 1.00 45.25 C ATOM 134 CD ARG A 7 9.065 1.243 -16.462 1.00 15.12 C ATOM 135 NE ARG A 7 9.642 2.574 -16.299 1.00 4.51 N ATOM 136 CZ ARG A 7 8.947 3.634 -15.900 1.00 70.32 C ATOM 137 NH1 ARG A 7 7.655 3.517 -15.625 1.00 3.53 N ATOM 138 NH2 ARG A 7 9.544 4.812 -15.776 1.00 12.22 N ATOM 0 H ARG A 7 10.169 -1.495 -14.566 1.00 44.31 H new ATOM 0 HA ARG A 7 7.654 -1.025 -15.892 1.00 4.10 H new ATOM 0 HB2 ARG A 7 10.315 -1.915 -17.061 1.00 42.42 H new ATOM 0 HB3 ARG A 7 8.996 -1.132 -17.909 1.00 42.42 H new ATOM 0 HG2 ARG A 7 10.748 0.111 -15.759 1.00 45.25 H new ATOM 0 HG3 ARG A 7 10.791 0.467 -17.475 1.00 45.25 H new ATOM 0 HD2 ARG A 7 8.392 1.242 -17.320 1.00 15.12 H new ATOM 0 HD3 ARG A 7 8.464 0.999 -15.586 1.00 15.12 H new ATOM 0 HE ARG A 7 10.634 2.697 -16.503 1.00 4.51 H new ATOM 0 HH11 ARG A 7 7.193 2.612 -15.720 1.00 3.53 H new ATOM 0 HH12 ARG A 7 7.123 4.332 -15.319 1.00 3.53 H new ATOM 0 HH21 ARG A 7 10.538 4.905 -15.987 1.00 12.22 H new ATOM 0 HH22 ARG A 7 9.009 5.625 -15.470 1.00 12.22 H new ATOM 152 N GLY A 8 6.806 -3.324 -16.196 1.00 32.24 N ATOM 153 CA GLY A 8 6.291 -4.655 -16.460 1.00 62.12 C ATOM 154 C GLY A 8 5.117 -5.010 -15.570 1.00 75.13 C ATOM 155 O GLY A 8 4.321 -5.889 -15.903 1.00 30.21 O ATOM 0 H GLY A 8 6.093 -2.611 -16.043 1.00 32.24 H new ATOM 0 HA2 GLY A 8 5.985 -4.722 -17.504 1.00 62.12 H new ATOM 0 HA3 GLY A 8 7.087 -5.385 -16.314 1.00 62.12 H new ATOM 159 N ILE A 9 5.008 -4.327 -14.436 1.00 10.30 N ATOM 160 CA ILE A 9 3.922 -4.576 -13.496 1.00 2.52 C ATOM 161 C ILE A 9 3.305 -3.268 -13.010 1.00 70.44 C ATOM 162 O ILE A 9 4.008 -2.377 -12.534 1.00 41.10 O ATOM 163 CB ILE A 9 4.406 -5.385 -12.278 1.00 43.12 C ATOM 164 CG1 ILE A 9 3.244 -5.650 -11.320 1.00 14.14 C ATOM 165 CG2 ILE A 9 5.530 -4.648 -11.565 1.00 63.03 C ATOM 166 CD1 ILE A 9 2.140 -6.489 -11.925 1.00 65.31 C ATOM 0 H ILE A 9 5.658 -3.597 -14.146 1.00 10.30 H new ATOM 0 HA ILE A 9 3.169 -5.155 -14.030 1.00 2.52 H new ATOM 0 HB ILE A 9 4.790 -6.343 -12.627 1.00 43.12 H new ATOM 0 HG12 ILE A 9 3.625 -6.152 -10.430 1.00 14.14 H new ATOM 0 HG13 ILE A 9 2.828 -4.697 -10.994 1.00 14.14 H new ATOM 0 HG21 ILE A 9 5.861 -5.232 -10.707 1.00 63.03 H new ATOM 0 HG22 ILE A 9 6.365 -4.506 -12.251 1.00 63.03 H new ATOM 0 HG23 ILE A 9 5.170 -3.677 -11.226 1.00 63.03 H new ATOM 0 HD11 ILE A 9 1.350 -6.636 -11.189 1.00 65.31 H new ATOM 0 HD12 ILE A 9 1.732 -5.979 -12.798 1.00 65.31 H new ATOM 0 HD13 ILE A 9 2.541 -7.457 -12.225 1.00 65.31 H new ATOM 178 N TYR A 10 1.987 -3.162 -13.133 1.00 54.20 N ATOM 179 CA TYR A 10 1.274 -1.963 -12.707 1.00 72.23 C ATOM 180 C TYR A 10 1.114 -1.934 -11.190 1.00 72.54 C ATOM 181 O TYR A 10 0.361 -2.724 -10.619 1.00 51.44 O ATOM 182 CB TYR A 10 -0.099 -1.896 -13.378 1.00 35.14 C ATOM 183 CG TYR A 10 -0.035 -1.646 -14.867 1.00 65.34 C ATOM 184 CD1 TYR A 10 0.373 -2.646 -15.742 1.00 23.10 C ATOM 185 CD2 TYR A 10 -0.380 -0.411 -15.400 1.00 41.45 C ATOM 186 CE1 TYR A 10 0.435 -2.422 -17.104 1.00 31.41 C ATOM 187 CE2 TYR A 10 -0.323 -0.178 -16.761 1.00 23.40 C ATOM 188 CZ TYR A 10 0.085 -1.187 -17.609 1.00 24.25 C ATOM 189 OH TYR A 10 0.145 -0.959 -18.964 1.00 60.43 O ATOM 0 H TYR A 10 1.390 -3.891 -13.524 1.00 54.20 H new ATOM 0 HA TYR A 10 1.861 -1.095 -13.008 1.00 72.23 H new ATOM 0 HB2 TYR A 10 -0.628 -2.832 -13.198 1.00 35.14 H new ATOM 0 HB3 TYR A 10 -0.684 -1.104 -12.910 1.00 35.14 H new ATOM 0 HD1 TYR A 10 0.646 -3.615 -15.351 1.00 23.10 H new ATOM 0 HD2 TYR A 10 -0.699 0.382 -14.739 1.00 41.45 H new ATOM 0 HE1 TYR A 10 0.756 -3.210 -17.770 1.00 31.41 H new ATOM 0 HE2 TYR A 10 -0.596 0.788 -17.159 1.00 23.40 H new ATOM 0 HH TYR A 10 -0.135 -0.039 -19.154 1.00 60.43 H new ATOM 199 N ARG A 11 1.827 -1.018 -10.544 1.00 63.30 N ATOM 200 CA ARG A 11 1.766 -0.886 -9.093 1.00 52.44 C ATOM 201 C ARG A 11 2.164 0.522 -8.659 1.00 15.01 C ATOM 202 O ARG A 11 2.482 1.372 -9.490 1.00 54.44 O ATOM 203 CB ARG A 11 2.681 -1.914 -8.427 1.00 30.33 C ATOM 204 CG ARG A 11 2.080 -3.309 -8.357 1.00 4.25 C ATOM 205 CD ARG A 11 2.589 -4.074 -7.145 1.00 12.03 C ATOM 206 NE ARG A 11 1.613 -5.049 -6.664 1.00 42.31 N ATOM 207 CZ ARG A 11 0.462 -4.715 -6.091 1.00 60.23 C ATOM 208 NH1 ARG A 11 0.144 -3.438 -5.929 1.00 31.41 N ATOM 209 NH2 ARG A 11 -0.374 -5.660 -5.680 1.00 20.01 N ATOM 0 H ARG A 11 2.454 -0.356 -11.002 1.00 63.30 H new ATOM 0 HA ARG A 11 0.738 -1.068 -8.779 1.00 52.44 H new ATOM 0 HB2 ARG A 11 3.622 -1.960 -8.976 1.00 30.33 H new ATOM 0 HB3 ARG A 11 2.917 -1.578 -7.417 1.00 30.33 H new ATOM 0 HG2 ARG A 11 0.993 -3.237 -8.313 1.00 4.25 H new ATOM 0 HG3 ARG A 11 2.326 -3.859 -9.265 1.00 4.25 H new ATOM 0 HD2 ARG A 11 3.516 -4.586 -7.403 1.00 12.03 H new ATOM 0 HD3 ARG A 11 2.824 -3.372 -6.345 1.00 12.03 H new ATOM 0 HE ARG A 11 1.827 -6.040 -6.774 1.00 42.31 H new ATOM 0 HH11 ARG A 11 0.784 -2.709 -6.245 1.00 31.41 H new ATOM 0 HH12 ARG A 11 -0.740 -3.185 -5.489 1.00 31.41 H new ATOM 0 HH21 ARG A 11 -0.133 -6.643 -5.804 1.00 20.01 H new ATOM 0 HH22 ARG A 11 -1.258 -5.403 -5.240 1.00 20.01 H new ATOM 223 N ARG A 12 2.142 0.760 -7.352 1.00 5.34 N ATOM 224 CA ARG A 12 2.499 2.065 -6.807 1.00 30.20 C ATOM 225 C ARG A 12 3.420 1.917 -5.599 1.00 74.52 C ATOM 226 O ARG A 12 3.119 1.174 -4.664 1.00 53.32 O ATOM 227 CB ARG A 12 1.239 2.837 -6.410 1.00 24.22 C ATOM 228 CG ARG A 12 1.461 4.334 -6.272 1.00 51.34 C ATOM 229 CD ARG A 12 0.195 5.116 -6.586 1.00 34.22 C ATOM 230 NE ARG A 12 0.485 6.488 -6.994 1.00 31.35 N ATOM 231 CZ ARG A 12 0.892 6.821 -8.213 1.00 44.40 C ATOM 232 NH1 ARG A 12 1.056 5.887 -9.140 1.00 3.25 N ATOM 233 NH2 ARG A 12 1.136 8.092 -8.508 1.00 23.11 N ATOM 0 H ARG A 12 1.881 0.067 -6.651 1.00 5.34 H new ATOM 0 HA ARG A 12 3.029 2.621 -7.580 1.00 30.20 H new ATOM 0 HB2 ARG A 12 0.464 2.660 -7.156 1.00 24.22 H new ATOM 0 HB3 ARG A 12 0.866 2.445 -5.464 1.00 24.22 H new ATOM 0 HG2 ARG A 12 1.789 4.562 -5.258 1.00 51.34 H new ATOM 0 HG3 ARG A 12 2.260 4.648 -6.944 1.00 51.34 H new ATOM 0 HD2 ARG A 12 -0.355 4.611 -7.380 1.00 34.22 H new ATOM 0 HD3 ARG A 12 -0.451 5.128 -5.708 1.00 34.22 H new ATOM 0 HE ARG A 12 0.368 7.231 -6.305 1.00 31.35 H new ATOM 0 HH11 ARG A 12 0.869 4.909 -8.917 1.00 3.25 H new ATOM 0 HH12 ARG A 12 1.369 6.146 -10.076 1.00 3.25 H new ATOM 0 HH21 ARG A 12 1.011 8.813 -7.798 1.00 23.11 H new ATOM 0 HH22 ARG A 12 1.449 8.347 -9.445 1.00 23.11 H new