USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 138 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+ 141:sc= 0.0175 (180deg=-0.06) USER MOD Single : A 1 LYS NZ :NH3+ -162:sc= -0.574 (180deg=-1.04) 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 -0.325 0.751 -1.333 1.00 63.43 N ATOM 2 CA LYS A 1 0.985 1.042 -1.904 1.00 52.34 C ATOM 3 C LYS A 1 1.958 -0.103 -1.646 1.00 63.33 C ATOM 4 O LYS A 1 1.952 -0.705 -0.573 1.00 30.34 O ATOM 5 CB LYS A 1 1.542 2.341 -1.318 1.00 0.23 C ATOM 6 CG LYS A 1 2.022 2.204 0.117 1.00 65.24 C ATOM 7 CD LYS A 1 3.506 1.882 0.179 1.00 2.13 C ATOM 8 CE LYS A 1 4.348 3.146 0.263 1.00 54.40 C ATOM 9 NZ LYS A 1 4.650 3.702 -1.085 1.00 72.33 N ATOM 0 H1 LYS A 1 -0.724 1.618 -0.919 1.00 63.43 H new ATOM 0 H2 LYS A 1 -0.959 0.400 -2.079 1.00 63.43 H new ATOM 0 H3 LYS A 1 -0.228 0.027 -0.593 1.00 63.43 H new ATOM 0 HA LYS A 1 0.866 1.158 -2.981 1.00 52.34 H new ATOM 0 HB2 LYS A 1 2.370 2.684 -1.938 1.00 0.23 H new ATOM 0 HB3 LYS A 1 0.771 3.110 -1.363 1.00 0.23 H new ATOM 0 HG2 LYS A 1 1.827 3.130 0.657 1.00 65.24 H new ATOM 0 HG3 LYS A 1 1.457 1.418 0.617 1.00 65.24 H new ATOM 0 HD2 LYS A 1 3.707 1.252 1.045 1.00 2.13 H new ATOM 0 HD3 LYS A 1 3.793 1.311 -0.704 1.00 2.13 H new ATOM 0 HE2 LYS A 1 3.821 3.895 0.855 1.00 54.40 H new ATOM 0 HE3 LYS A 1 5.281 2.927 0.783 1.00 54.40 H new ATOM 0 HZ1 LYS A 1 5.453 4.359 -1.017 1.00 72.33 H new ATOM 0 HZ2 LYS A 1 4.891 2.926 -1.734 1.00 72.33 H new ATOM 0 HZ3 LYS A 1 3.817 4.209 -1.446 1.00 72.33 H new ATOM 23 N TRP A 2 2.794 -0.398 -2.636 1.00 15.31 N ATOM 24 CA TRP A 2 3.774 -1.471 -2.514 1.00 42.54 C ATOM 25 C TRP A 2 5.186 -0.948 -2.757 1.00 53.11 C ATOM 26 O TRP A 2 5.383 0.241 -3.009 1.00 61.15 O ATOM 27 CB TRP A 2 3.456 -2.594 -3.502 1.00 62.22 C ATOM 28 CG TRP A 2 4.349 -2.597 -4.706 1.00 54.34 C ATOM 29 CD1 TRP A 2 4.346 -1.693 -5.731 1.00 33.25 C ATOM 30 CD2 TRP A 2 5.373 -3.549 -5.012 1.00 31.21 C ATOM 31 NE1 TRP A 2 5.307 -2.027 -6.654 1.00 54.24 N ATOM 32 CE2 TRP A 2 5.951 -3.161 -6.236 1.00 41.23 C ATOM 33 CE3 TRP A 2 5.859 -4.691 -4.370 1.00 5.24 C ATOM 34 CZ2 TRP A 2 6.989 -3.875 -6.829 1.00 32.31 C ATOM 35 CZ3 TRP A 2 6.889 -5.399 -4.959 1.00 62.02 C ATOM 36 CH2 TRP A 2 7.445 -4.989 -6.178 1.00 65.12 C ATOM 0 H TRP A 2 2.813 0.091 -3.531 1.00 15.31 H new ATOM 0 HA TRP A 2 3.722 -1.864 -1.499 1.00 42.54 H new ATOM 0 HB2 TRP A 2 3.544 -3.553 -2.991 1.00 62.22 H new ATOM 0 HB3 TRP A 2 2.420 -2.499 -3.827 1.00 62.22 H new ATOM 0 HD1 TRP A 2 3.686 -0.842 -5.804 1.00 33.25 H new ATOM 0 HE1 TRP A 2 5.508 -1.513 -7.512 1.00 54.24 H new ATOM 0 HE3 TRP A 2 5.437 -5.015 -3.430 1.00 5.24 H new ATOM 0 HZ2 TRP A 2 7.419 -3.561 -7.769 1.00 32.31 H new ATOM 0 HZ3 TRP A 2 7.272 -6.283 -4.472 1.00 62.02 H new ATOM 0 HH2 TRP A 2 8.250 -5.564 -6.613 1.00 65.12 H new ATOM 47 N PHE A 3 6.165 -1.843 -2.679 1.00 40.24 N ATOM 48 CA PHE A 3 7.559 -1.471 -2.890 1.00 42.22 C ATOM 49 C PHE A 3 7.737 -0.763 -4.230 1.00 74.24 C ATOM 50 O PHE A 3 6.774 -0.567 -4.973 1.00 5.32 O ATOM 51 CB PHE A 3 8.454 -2.710 -2.833 1.00 22.43 C ATOM 52 CG PHE A 3 9.325 -2.765 -1.610 1.00 35.32 C ATOM 53 CD1 PHE A 3 10.198 -1.730 -1.318 1.00 32.12 C ATOM 54 CD2 PHE A 3 9.270 -3.852 -0.753 1.00 34.55 C ATOM 55 CE1 PHE A 3 11.000 -1.777 -0.193 1.00 31.20 C ATOM 56 CE2 PHE A 3 10.069 -3.905 0.374 1.00 52.12 C ATOM 57 CZ PHE A 3 10.936 -2.867 0.653 1.00 11.33 C ATOM 0 H PHE A 3 6.019 -2.831 -2.471 1.00 40.24 H new ATOM 0 HA PHE A 3 7.849 -0.784 -2.095 1.00 42.22 H new ATOM 0 HB2 PHE A 3 7.828 -3.602 -2.864 1.00 22.43 H new ATOM 0 HB3 PHE A 3 9.086 -2.733 -3.721 1.00 22.43 H new ATOM 0 HD1 PHE A 3 10.253 -0.876 -1.977 1.00 32.12 H new ATOM 0 HD2 PHE A 3 8.595 -4.667 -0.968 1.00 34.55 H new ATOM 0 HE1 PHE A 3 11.676 -0.963 0.024 1.00 31.20 H new ATOM 0 HE2 PHE A 3 10.015 -4.757 1.035 1.00 52.12 H new ATOM 0 HZ PHE A 3 11.563 -2.907 1.531 1.00 11.33 H new ATOM 67 N ARG A 4 8.974 -0.382 -4.532 1.00 74.44 N ATOM 68 CA ARG A 4 9.278 0.305 -5.782 1.00 32.04 C ATOM 69 C ARG A 4 8.793 -0.505 -6.980 1.00 71.41 C ATOM 70 O ARG A 4 9.099 -1.691 -7.106 1.00 32.32 O ATOM 71 CB ARG A 4 10.782 0.556 -5.897 1.00 65.21 C ATOM 72 CG ARG A 4 11.149 1.582 -6.957 1.00 24.31 C ATOM 73 CD ARG A 4 12.441 2.305 -6.609 1.00 13.15 C ATOM 74 NE ARG A 4 12.903 3.157 -7.701 1.00 53.20 N ATOM 75 CZ ARG A 4 13.413 2.687 -8.834 1.00 3.52 C ATOM 76 NH1 ARG A 4 13.526 1.380 -9.022 1.00 63.10 N ATOM 77 NH2 ARG A 4 13.812 3.526 -9.782 1.00 14.44 N ATOM 0 H ARG A 4 9.782 -0.537 -3.929 1.00 74.44 H new ATOM 0 HA ARG A 4 8.756 1.262 -5.778 1.00 32.04 H new ATOM 0 HB2 ARG A 4 11.161 0.892 -4.932 1.00 65.21 H new ATOM 0 HB3 ARG A 4 11.282 -0.385 -6.126 1.00 65.21 H new ATOM 0 HG2 ARG A 4 11.256 1.087 -7.922 1.00 24.31 H new ATOM 0 HG3 ARG A 4 10.341 2.307 -7.059 1.00 24.31 H new ATOM 0 HD2 ARG A 4 12.288 2.911 -5.716 1.00 13.15 H new ATOM 0 HD3 ARG A 4 13.212 1.573 -6.369 1.00 13.15 H new ATOM 0 HE ARG A 4 12.830 4.168 -7.588 1.00 53.20 H new ATOM 0 HH11 ARG A 4 13.221 0.732 -8.296 1.00 63.10 H new ATOM 0 HH12 ARG A 4 13.918 1.022 -9.893 1.00 63.10 H new ATOM 0 HH21 ARG A 4 13.727 4.533 -9.641 1.00 14.44 H new ATOM 0 HH22 ARG A 4 14.203 3.164 -10.652 1.00 14.44 H new ATOM 91 N VAL A 5 8.034 0.143 -7.859 1.00 24.35 N ATOM 92 CA VAL A 5 7.507 -0.517 -9.047 1.00 45.12 C ATOM 93 C VAL A 5 8.626 -0.874 -10.019 1.00 43.33 C ATOM 94 O VAL A 5 9.799 -0.600 -9.760 1.00 74.33 O ATOM 95 CB VAL A 5 6.477 0.370 -9.771 1.00 31.11 C ATOM 96 CG1 VAL A 5 5.356 0.768 -8.823 1.00 52.21 C ATOM 97 CG2 VAL A 5 7.152 1.600 -10.358 1.00 1.21 C ATOM 0 H VAL A 5 7.771 1.124 -7.770 1.00 24.35 H new ATOM 0 HA VAL A 5 7.016 -1.430 -8.711 1.00 45.12 H new ATOM 0 HB VAL A 5 6.042 -0.203 -10.590 1.00 31.11 H new ATOM 0 HG11 VAL A 5 4.638 1.394 -9.352 1.00 52.21 H new ATOM 0 HG12 VAL A 5 4.855 -0.128 -8.455 1.00 52.21 H new ATOM 0 HG13 VAL A 5 5.771 1.323 -7.981 1.00 52.21 H new ATOM 0 HG21 VAL A 5 6.409 2.215 -10.866 1.00 1.21 H new ATOM 0 HG22 VAL A 5 7.616 2.177 -9.558 1.00 1.21 H new ATOM 0 HG23 VAL A 5 7.916 1.290 -11.071 1.00 1.21 H new ATOM 107 N TYR A 6 8.257 -1.485 -11.139 1.00 72.20 N ATOM 108 CA TYR A 6 9.230 -1.882 -12.150 1.00 54.42 C ATOM 109 C TYR A 6 8.560 -2.064 -13.509 1.00 13.12 C ATOM 110 O TYR A 6 7.338 -2.189 -13.599 1.00 43.53 O ATOM 111 CB TYR A 6 9.928 -3.178 -11.736 1.00 3.44 C ATOM 112 CG TYR A 6 11.259 -3.394 -12.420 1.00 2.32 C ATOM 113 CD1 TYR A 6 12.363 -2.614 -12.096 1.00 62.43 C ATOM 114 CD2 TYR A 6 11.413 -4.376 -13.390 1.00 74.11 C ATOM 115 CE1 TYR A 6 13.581 -2.808 -12.719 1.00 41.42 C ATOM 116 CE2 TYR A 6 12.627 -4.577 -14.017 1.00 70.31 C ATOM 117 CZ TYR A 6 13.708 -3.791 -13.678 1.00 41.54 C ATOM 118 OH TYR A 6 14.919 -3.987 -14.302 1.00 1.13 O ATOM 0 H TYR A 6 7.291 -1.716 -11.370 1.00 72.20 H new ATOM 0 HA TYR A 6 9.972 -1.088 -12.234 1.00 54.42 H new ATOM 0 HB2 TYR A 6 10.081 -3.170 -10.657 1.00 3.44 H new ATOM 0 HB3 TYR A 6 9.273 -4.021 -11.959 1.00 3.44 H new ATOM 0 HD1 TYR A 6 12.267 -1.844 -11.345 1.00 62.43 H new ATOM 0 HD2 TYR A 6 10.569 -4.993 -13.659 1.00 74.11 H new ATOM 0 HE1 TYR A 6 14.429 -2.193 -12.456 1.00 41.42 H new ATOM 0 HE2 TYR A 6 12.729 -5.346 -14.769 1.00 70.31 H new ATOM 0 HH TYR A 6 14.839 -4.718 -14.950 1.00 1.13 H new ATOM 128 N ARG A 7 9.369 -2.079 -14.563 1.00 30.11 N ATOM 129 CA ARG A 7 8.856 -2.246 -15.917 1.00 41.44 C ATOM 130 C ARG A 7 8.372 -3.675 -16.144 1.00 12.25 C ATOM 131 O ARG A 7 9.169 -4.611 -16.193 1.00 52.31 O ATOM 132 CB ARG A 7 9.937 -1.894 -16.942 1.00 12.15 C ATOM 133 CG ARG A 7 10.199 -0.402 -17.062 1.00 5.33 C ATOM 134 CD ARG A 7 11.029 0.113 -15.896 1.00 45.53 C ATOM 135 NE ARG A 7 11.794 1.306 -16.253 1.00 72.45 N ATOM 136 CZ ARG A 7 11.243 2.495 -16.467 1.00 12.34 C ATOM 137 NH1 ARG A 7 9.931 2.651 -16.359 1.00 35.33 N ATOM 138 NH2 ARG A 7 12.005 3.533 -16.788 1.00 30.11 N ATOM 0 H ARG A 7 10.382 -1.978 -14.505 1.00 30.11 H new ATOM 0 HA ARG A 7 8.010 -1.570 -16.043 1.00 41.44 H new ATOM 0 HB2 ARG A 7 10.864 -2.396 -16.667 1.00 12.15 H new ATOM 0 HB3 ARG A 7 9.642 -2.282 -17.917 1.00 12.15 H new ATOM 0 HG2 ARG A 7 10.718 -0.197 -17.998 1.00 5.33 H new ATOM 0 HG3 ARG A 7 9.250 0.133 -17.099 1.00 5.33 H new ATOM 0 HD2 ARG A 7 10.372 0.341 -15.056 1.00 45.53 H new ATOM 0 HD3 ARG A 7 11.711 -0.669 -15.563 1.00 45.53 H new ATOM 0 HE ARG A 7 12.806 1.221 -16.343 1.00 72.45 H new ATOM 0 HH11 ARG A 7 9.342 1.856 -16.111 1.00 35.33 H new ATOM 0 HH12 ARG A 7 9.511 3.566 -16.524 1.00 35.33 H new ATOM 0 HH21 ARG A 7 13.015 3.418 -16.871 1.00 30.11 H new ATOM 0 HH22 ARG A 7 11.581 4.446 -16.952 1.00 30.11 H new ATOM 152 N GLY A 8 7.059 -3.835 -16.280 1.00 12.15 N ATOM 153 CA GLY A 8 6.491 -5.152 -16.498 1.00 31.41 C ATOM 154 C GLY A 8 5.240 -5.388 -15.675 1.00 21.32 C ATOM 155 O GLY A 8 4.428 -6.254 -16.002 1.00 21.31 O ATOM 0 H GLY A 8 6.379 -3.076 -16.243 1.00 12.15 H new ATOM 0 HA2 GLY A 8 6.254 -5.272 -17.555 1.00 31.41 H new ATOM 0 HA3 GLY A 8 7.234 -5.910 -16.250 1.00 31.41 H new ATOM 159 N ILE A 9 5.085 -4.618 -14.603 1.00 52.13 N ATOM 160 CA ILE A 9 3.924 -4.748 -13.731 1.00 63.21 C ATOM 161 C ILE A 9 3.366 -3.381 -13.351 1.00 52.04 C ATOM 162 O ILE A 9 4.094 -2.513 -12.870 1.00 23.23 O ATOM 163 CB ILE A 9 4.270 -5.524 -12.446 1.00 51.13 C ATOM 164 CG1 ILE A 9 3.030 -5.666 -11.561 1.00 71.44 C ATOM 165 CG2 ILE A 9 5.389 -4.824 -11.690 1.00 64.11 C ATOM 166 CD1 ILE A 9 1.924 -6.479 -12.197 1.00 61.52 C ATOM 0 H ILE A 9 5.749 -3.898 -14.318 1.00 52.13 H new ATOM 0 HA ILE A 9 3.170 -5.303 -14.289 1.00 63.21 H new ATOM 0 HB ILE A 9 4.613 -6.521 -12.722 1.00 51.13 H new ATOM 0 HG12 ILE A 9 3.317 -6.133 -10.619 1.00 71.44 H new ATOM 0 HG13 ILE A 9 2.649 -4.673 -11.322 1.00 71.44 H new ATOM 0 HG21 ILE A 9 5.622 -5.384 -10.784 1.00 64.11 H new ATOM 0 HG22 ILE A 9 6.276 -4.769 -12.321 1.00 64.11 H new ATOM 0 HG23 ILE A 9 5.072 -3.816 -11.422 1.00 64.11 H new ATOM 0 HD11 ILE A 9 1.077 -6.538 -11.514 1.00 61.52 H new ATOM 0 HD12 ILE A 9 1.609 -6.002 -13.125 1.00 61.52 H new ATOM 0 HD13 ILE A 9 2.288 -7.484 -12.411 1.00 61.52 H new ATOM 178 N TYR A 10 2.069 -3.197 -13.570 1.00 14.30 N ATOM 179 CA TYR A 10 1.412 -1.935 -13.251 1.00 54.44 C ATOM 180 C TYR A 10 1.135 -1.827 -11.755 1.00 35.31 C ATOM 181 O TYR A 10 0.286 -2.539 -11.217 1.00 3.03 O ATOM 182 CB TYR A 10 0.104 -1.804 -14.034 1.00 71.51 C ATOM 183 CG TYR A 10 0.298 -1.377 -15.471 1.00 44.03 C ATOM 184 CD1 TYR A 10 0.776 -2.269 -16.423 1.00 72.44 C ATOM 185 CD2 TYR A 10 0.006 -0.081 -15.877 1.00 50.21 C ATOM 186 CE1 TYR A 10 0.956 -1.883 -17.738 1.00 31.34 C ATOM 187 CE2 TYR A 10 0.181 0.314 -17.189 1.00 65.42 C ATOM 188 CZ TYR A 10 0.657 -0.591 -18.116 1.00 12.04 C ATOM 189 OH TYR A 10 0.834 -0.202 -19.423 1.00 44.54 O ATOM 0 H TYR A 10 1.452 -3.905 -13.967 1.00 14.30 H new ATOM 0 HA TYR A 10 2.082 -1.124 -13.537 1.00 54.44 H new ATOM 0 HB2 TYR A 10 -0.418 -2.761 -14.016 1.00 71.51 H new ATOM 0 HB3 TYR A 10 -0.539 -1.081 -13.533 1.00 71.51 H new ATOM 0 HD1 TYR A 10 1.011 -3.282 -16.130 1.00 72.44 H new ATOM 0 HD2 TYR A 10 -0.364 0.630 -15.154 1.00 50.21 H new ATOM 0 HE1 TYR A 10 1.329 -2.589 -18.465 1.00 31.34 H new ATOM 0 HE2 TYR A 10 -0.053 1.325 -17.488 1.00 65.42 H new ATOM 0 HH TYR A 10 0.576 0.738 -19.522 1.00 44.54 H new ATOM 199 N ARG A 11 1.856 -0.932 -11.089 1.00 42.30 N ATOM 200 CA ARG A 11 1.690 -0.730 -9.655 1.00 33.23 C ATOM 201 C ARG A 11 2.119 0.677 -9.250 1.00 25.21 C ATOM 202 O ARG A 11 2.547 1.471 -10.088 1.00 12.23 O ATOM 203 CB ARG A 11 2.501 -1.767 -8.875 1.00 54.10 C ATOM 204 CG ARG A 11 1.862 -3.146 -8.850 1.00 21.03 C ATOM 205 CD ARG A 11 2.573 -4.071 -7.875 1.00 23.41 C ATOM 206 NE ARG A 11 1.694 -5.128 -7.382 1.00 73.14 N ATOM 207 CZ ARG A 11 0.663 -4.909 -6.574 1.00 0.14 C ATOM 208 NH1 ARG A 11 0.384 -3.678 -6.169 1.00 11.51 N ATOM 209 NH2 ARG A 11 -0.091 -5.923 -6.168 1.00 53.55 N ATOM 0 H ARG A 11 2.562 -0.335 -11.520 1.00 42.30 H new ATOM 0 HA ARG A 11 0.633 -0.851 -9.417 1.00 33.23 H new ATOM 0 HB2 ARG A 11 3.495 -1.844 -9.315 1.00 54.10 H new ATOM 0 HB3 ARG A 11 2.632 -1.418 -7.851 1.00 54.10 H new ATOM 0 HG2 ARG A 11 0.812 -3.057 -8.569 1.00 21.03 H new ATOM 0 HG3 ARG A 11 1.889 -3.579 -9.850 1.00 21.03 H new ATOM 0 HD2 ARG A 11 3.438 -4.518 -8.365 1.00 23.41 H new ATOM 0 HD3 ARG A 11 2.949 -3.490 -7.033 1.00 23.41 H new ATOM 0 HE ARG A 11 1.882 -6.087 -7.674 1.00 73.14 H new ATOM 0 HH11 ARG A 11 0.962 -2.896 -6.478 1.00 11.51 H new ATOM 0 HH12 ARG A 11 -0.408 -3.513 -5.548 1.00 11.51 H new ATOM 0 HH21 ARG A 11 0.121 -6.872 -6.477 1.00 53.55 H new ATOM 0 HH22 ARG A 11 -0.883 -5.753 -5.547 1.00 53.55 H new ATOM 223 N ARG A 12 2.003 0.978 -7.961 1.00 34.33 N ATOM 224 CA ARG A 12 2.377 2.289 -7.445 1.00 62.11 C ATOM 225 C ARG A 12 3.273 2.155 -6.217 1.00 34.31 C ATOM 226 O ARG A 12 2.958 1.415 -5.285 1.00 34.23 O ATOM 227 CB ARG A 12 1.128 3.098 -7.093 1.00 34.14 C ATOM 228 CG ARG A 12 1.428 4.392 -6.355 1.00 2.41 C ATOM 229 CD ARG A 12 0.320 5.415 -6.551 1.00 3.52 C ATOM 230 NE ARG A 12 0.086 6.206 -5.346 1.00 1.34 N ATOM 231 CZ ARG A 12 -0.486 5.722 -4.249 1.00 12.42 C ATOM 232 NH1 ARG A 12 -0.880 4.457 -4.206 1.00 11.23 N ATOM 233 NH2 ARG A 12 -0.665 6.505 -3.192 1.00 60.40 N ATOM 0 H ARG A 12 1.653 0.331 -7.254 1.00 34.33 H new ATOM 0 HA ARG A 12 2.933 2.813 -8.223 1.00 62.11 H new ATOM 0 HB2 ARG A 12 0.586 3.330 -8.010 1.00 34.14 H new ATOM 0 HB3 ARG A 12 0.469 2.484 -6.479 1.00 34.14 H new ATOM 0 HG2 ARG A 12 1.550 4.186 -5.292 1.00 2.41 H new ATOM 0 HG3 ARG A 12 2.372 4.804 -6.710 1.00 2.41 H new ATOM 0 HD2 ARG A 12 0.581 6.079 -7.375 1.00 3.52 H new ATOM 0 HD3 ARG A 12 -0.600 4.903 -6.833 1.00 3.52 H new ATOM 0 HE ARG A 12 0.378 7.183 -5.347 1.00 1.34 H new ATOM 0 HH11 ARG A 12 -0.744 3.853 -5.016 1.00 11.23 H new ATOM 0 HH12 ARG A 12 -1.319 4.088 -3.362 1.00 11.23 H new ATOM 0 HH21 ARG A 12 -0.363 7.479 -3.222 1.00 60.40 H new ATOM 0 HH22 ARG A 12 -1.104 6.133 -2.350 1.00 60.40 H new ATOM 247 N ARG A 13 4.390 2.875 -6.224 1.00 32.41 N ATOM 248 CA ARG A 13 5.331 2.834 -5.112 1.00 5.53 C ATOM 249 C ARG A 13 5.037 3.947 -4.110 1.00 1.03 C ATOM 250 O ARG A 13 4.530 5.007 -4.476 1.00 53.20 O ATOM 251 CB ARG A 13 6.767 2.963 -5.626 1.00 14.12 C ATOM 252 CG ARG A 13 7.128 4.369 -6.077 1.00 23.23 C ATOM 253 CD ARG A 13 8.582 4.457 -6.514 1.00 60.21 C ATOM 254 NE ARG A 13 9.141 5.788 -6.293 1.00 33.24 N ATOM 255 CZ ARG A 13 9.435 6.271 -5.091 1.00 23.54 C ATOM 256 NH1 ARG A 13 9.226 5.535 -4.008 1.00 31.14 N ATOM 257 NH2 ARG A 13 9.941 7.491 -4.970 1.00 50.43 N ATOM 0 H ARG A 13 4.665 3.493 -6.987 1.00 32.41 H new ATOM 0 HA ARG A 13 5.217 1.874 -4.608 1.00 5.53 H new ATOM 0 HB2 ARG A 13 7.455 2.655 -4.838 1.00 14.12 H new ATOM 0 HB3 ARG A 13 6.909 2.275 -6.460 1.00 14.12 H new ATOM 0 HG2 ARG A 13 6.480 4.665 -6.902 1.00 23.23 H new ATOM 0 HG3 ARG A 13 6.948 5.071 -5.263 1.00 23.23 H new ATOM 0 HD2 ARG A 13 9.170 3.721 -5.966 1.00 60.21 H new ATOM 0 HD3 ARG A 13 8.659 4.203 -7.571 1.00 60.21 H new ATOM 0 HE ARG A 13 9.315 6.379 -7.106 1.00 33.24 H new ATOM 0 HH11 ARG A 13 8.839 4.596 -4.097 1.00 31.14 H new ATOM 0 HH12 ARG A 13 9.453 5.908 -3.086 1.00 31.14 H new ATOM 0 HH21 ARG A 13 10.105 8.060 -5.801 1.00 50.43 H new ATOM 0 HH22 ARG A 13 10.166 7.860 -4.046 1.00 50.43 H new TER 271 ARG A 13