USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=3 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+ 133:sc= -0.0519 (180deg=-0.485) 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 -0.008 0.349 -0.759 1.00 31.14 N ATOM 2 CA LYS A 1 1.081 0.539 -1.710 1.00 32.45 C ATOM 3 C LYS A 1 2.183 -0.492 -1.487 1.00 70.24 C ATOM 4 O LYS A 1 2.370 -0.985 -0.375 1.00 12.42 O ATOM 5 CB LYS A 1 1.656 1.951 -1.583 1.00 11.13 C ATOM 6 CG LYS A 1 2.262 2.241 -0.221 1.00 22.14 C ATOM 7 CD LYS A 1 2.488 3.730 -0.016 1.00 33.41 C ATOM 8 CE LYS A 1 2.426 4.105 1.457 1.00 43.33 C ATOM 9 NZ LYS A 1 1.031 4.374 1.903 1.00 61.31 N ATOM 0 H1 LYS A 1 -0.270 1.266 -0.344 1.00 31.14 H new ATOM 0 H2 LYS A 1 -0.830 -0.057 -1.249 1.00 31.14 H new ATOM 0 H3 LYS A 1 0.299 -0.298 -0.004 1.00 31.14 H new ATOM 0 HA LYS A 1 0.680 0.406 -2.715 1.00 32.45 H new ATOM 0 HB2 LYS A 1 2.419 2.094 -2.348 1.00 11.13 H new ATOM 0 HB3 LYS A 1 0.866 2.675 -1.781 1.00 11.13 H new ATOM 0 HG2 LYS A 1 1.603 1.861 0.560 1.00 22.14 H new ATOM 0 HG3 LYS A 1 3.210 1.711 -0.123 1.00 22.14 H new ATOM 0 HD2 LYS A 1 3.459 4.011 -0.424 1.00 33.41 H new ATOM 0 HD3 LYS A 1 1.735 4.293 -0.568 1.00 33.41 H new ATOM 0 HE2 LYS A 1 2.849 3.298 2.055 1.00 43.33 H new ATOM 0 HE3 LYS A 1 3.040 4.988 1.633 1.00 43.33 H new ATOM 0 HZ1 LYS A 1 1.032 4.626 2.912 1.00 61.31 H new ATOM 0 HZ2 LYS A 1 0.635 5.161 1.350 1.00 61.31 H new ATOM 0 HZ3 LYS A 1 0.450 3.523 1.759 1.00 61.31 H new ATOM 23 N TRP A 2 2.910 -0.813 -2.552 1.00 11.54 N ATOM 24 CA TRP A 2 3.995 -1.784 -2.472 1.00 31.04 C ATOM 25 C TRP A 2 5.339 -1.124 -2.760 1.00 72.33 C ATOM 26 O TRP A 2 5.409 0.079 -3.012 1.00 23.12 O ATOM 27 CB TRP A 2 3.754 -2.931 -3.455 1.00 11.41 C ATOM 28 CG TRP A 2 4.599 -2.842 -4.690 1.00 12.43 C ATOM 29 CD1 TRP A 2 4.471 -1.940 -5.707 1.00 54.22 C ATOM 30 CD2 TRP A 2 5.700 -3.688 -5.037 1.00 43.31 C ATOM 31 NE1 TRP A 2 5.426 -2.174 -6.666 1.00 61.44 N ATOM 32 CE2 TRP A 2 6.194 -3.241 -6.279 1.00 14.44 C ATOM 33 CE3 TRP A 2 6.319 -4.778 -4.420 1.00 3.24 C ATOM 34 CZ2 TRP A 2 7.275 -3.848 -6.912 1.00 13.32 C ATOM 35 CZ3 TRP A 2 7.392 -5.379 -5.050 1.00 20.34 C ATOM 36 CH2 TRP A 2 7.862 -4.913 -6.285 1.00 34.03 C ATOM 0 H TRP A 2 2.768 -0.415 -3.480 1.00 11.54 H new ATOM 0 HA TRP A 2 4.018 -2.183 -1.458 1.00 31.04 H new ATOM 0 HB2 TRP A 2 3.954 -3.878 -2.954 1.00 11.41 H new ATOM 0 HB3 TRP A 2 2.703 -2.939 -3.742 1.00 11.41 H new ATOM 0 HD1 TRP A 2 3.728 -1.157 -5.751 1.00 54.22 H new ATOM 0 HE1 TRP A 2 5.544 -1.640 -7.527 1.00 61.44 H new ATOM 0 HE3 TRP A 2 5.965 -5.144 -3.468 1.00 3.24 H new ATOM 0 HZ2 TRP A 2 7.638 -3.491 -7.865 1.00 13.32 H new ATOM 0 HZ3 TRP A 2 7.877 -6.223 -4.582 1.00 20.34 H new ATOM 0 HH2 TRP A 2 8.704 -5.404 -6.751 1.00 34.03 H new ATOM 47 N PHE A 3 6.403 -1.919 -2.723 1.00 4.31 N ATOM 48 CA PHE A 3 7.746 -1.411 -2.980 1.00 52.31 C ATOM 49 C PHE A 3 7.805 -0.685 -4.321 1.00 61.01 C ATOM 50 O PHE A 3 6.803 -0.582 -5.028 1.00 15.00 O ATOM 51 CB PHE A 3 8.760 -2.556 -2.962 1.00 72.41 C ATOM 52 CG PHE A 3 9.674 -2.529 -1.771 1.00 22.12 C ATOM 53 CD1 PHE A 3 10.450 -1.413 -1.502 1.00 23.30 C ATOM 54 CD2 PHE A 3 9.758 -3.620 -0.920 1.00 51.50 C ATOM 55 CE1 PHE A 3 11.293 -1.385 -0.406 1.00 55.33 C ATOM 56 CE2 PHE A 3 10.598 -3.597 0.177 1.00 11.53 C ATOM 57 CZ PHE A 3 11.367 -2.478 0.434 1.00 60.32 C ATOM 0 H PHE A 3 6.362 -2.917 -2.518 1.00 4.31 H new ATOM 0 HA PHE A 3 7.996 -0.702 -2.191 1.00 52.31 H new ATOM 0 HB2 PHE A 3 8.224 -3.505 -2.977 1.00 72.41 H new ATOM 0 HB3 PHE A 3 9.360 -2.514 -3.871 1.00 72.41 H new ATOM 0 HD1 PHE A 3 10.396 -0.555 -2.156 1.00 23.30 H new ATOM 0 HD2 PHE A 3 9.160 -4.498 -1.117 1.00 51.50 H new ATOM 0 HE1 PHE A 3 11.893 -0.509 -0.208 1.00 55.33 H new ATOM 0 HE2 PHE A 3 10.653 -4.453 0.833 1.00 11.53 H new ATOM 0 HZ PHE A 3 12.025 -2.459 1.290 1.00 60.32 H new ATOM 67 N ARG A 4 8.987 -0.183 -4.664 1.00 22.52 N ATOM 68 CA ARG A 4 9.178 0.534 -5.918 1.00 52.25 C ATOM 69 C ARG A 4 8.732 -0.316 -7.104 1.00 62.34 C ATOM 70 O ARG A 4 9.151 -1.465 -7.250 1.00 55.12 O ATOM 71 CB ARG A 4 10.646 0.932 -6.085 1.00 75.02 C ATOM 72 CG ARG A 4 11.619 -0.205 -5.820 1.00 34.04 C ATOM 73 CD ARG A 4 12.892 -0.050 -6.636 1.00 22.50 C ATOM 74 NE ARG A 4 13.852 0.840 -5.989 1.00 42.23 N ATOM 75 CZ ARG A 4 15.003 1.206 -6.542 1.00 41.23 C ATOM 76 NH1 ARG A 4 15.335 0.761 -7.746 1.00 63.21 N ATOM 77 NH2 ARG A 4 15.824 2.020 -5.891 1.00 43.01 N ATOM 0 H ARG A 4 9.827 -0.260 -4.090 1.00 22.52 H new ATOM 0 HA ARG A 4 8.566 1.435 -5.889 1.00 52.25 H new ATOM 0 HB2 ARG A 4 10.800 1.302 -7.099 1.00 75.02 H new ATOM 0 HB3 ARG A 4 10.870 1.756 -5.407 1.00 75.02 H new ATOM 0 HG2 ARG A 4 11.867 -0.233 -4.759 1.00 34.04 H new ATOM 0 HG3 ARG A 4 11.144 -1.156 -6.062 1.00 34.04 H new ATOM 0 HD2 ARG A 4 13.348 -1.029 -6.785 1.00 22.50 H new ATOM 0 HD3 ARG A 4 12.644 0.340 -7.623 1.00 22.50 H new ATOM 0 HE ARG A 4 13.626 1.200 -5.062 1.00 42.23 H new ATOM 0 HH11 ARG A 4 14.706 0.136 -8.250 1.00 63.21 H new ATOM 0 HH12 ARG A 4 16.219 1.044 -8.168 1.00 63.21 H new ATOM 0 HH21 ARG A 4 15.572 2.365 -4.965 1.00 43.01 H new ATOM 0 HH22 ARG A 4 16.708 2.300 -6.317 1.00 43.01 H new ATOM 91 N VAL A 5 7.880 0.256 -7.949 1.00 63.35 N ATOM 92 CA VAL A 5 7.378 -0.449 -9.123 1.00 22.01 C ATOM 93 C VAL A 5 8.482 -0.656 -10.154 1.00 0.31 C ATOM 94 O VAL A 5 9.621 -0.233 -9.953 1.00 13.30 O ATOM 95 CB VAL A 5 6.213 0.315 -9.780 1.00 62.53 C ATOM 96 CG1 VAL A 5 5.100 0.561 -8.773 1.00 60.44 C ATOM 97 CG2 VAL A 5 6.704 1.625 -10.375 1.00 44.54 C ATOM 0 H VAL A 5 7.523 1.206 -7.843 1.00 63.35 H new ATOM 0 HA VAL A 5 7.019 -1.420 -8.780 1.00 22.01 H new ATOM 0 HB VAL A 5 5.810 -0.296 -10.588 1.00 62.53 H new ATOM 0 HG11 VAL A 5 4.286 1.102 -9.255 1.00 60.44 H new ATOM 0 HG12 VAL A 5 4.730 -0.394 -8.399 1.00 60.44 H new ATOM 0 HG13 VAL A 5 5.485 1.151 -7.942 1.00 60.44 H new ATOM 0 HG21 VAL A 5 5.868 2.152 -10.835 1.00 44.54 H new ATOM 0 HG22 VAL A 5 7.134 2.244 -9.587 1.00 44.54 H new ATOM 0 HG23 VAL A 5 7.463 1.420 -11.130 1.00 44.54 H new ATOM 107 N TYR A 6 8.137 -1.308 -11.258 1.00 64.43 N ATOM 108 CA TYR A 6 9.100 -1.573 -12.321 1.00 73.32 C ATOM 109 C TYR A 6 8.393 -1.770 -13.659 1.00 63.50 C ATOM 110 O TYR A 6 7.208 -2.100 -13.705 1.00 61.21 O ATOM 111 CB TYR A 6 9.934 -2.810 -11.985 1.00 64.45 C ATOM 112 CG TYR A 6 11.324 -2.783 -12.580 1.00 42.23 C ATOM 113 CD1 TYR A 6 12.386 -2.212 -11.890 1.00 30.15 C ATOM 114 CD2 TYR A 6 11.576 -3.329 -13.833 1.00 54.42 C ATOM 115 CE1 TYR A 6 13.657 -2.184 -12.430 1.00 20.13 C ATOM 116 CE2 TYR A 6 12.844 -3.306 -14.381 1.00 31.44 C ATOM 117 CZ TYR A 6 13.881 -2.733 -13.675 1.00 41.42 C ATOM 118 OH TYR A 6 15.146 -2.708 -14.216 1.00 61.01 O ATOM 0 H TYR A 6 7.198 -1.663 -11.441 1.00 64.43 H new ATOM 0 HA TYR A 6 9.760 -0.709 -12.403 1.00 73.32 H new ATOM 0 HB2 TYR A 6 10.013 -2.901 -10.902 1.00 64.45 H new ATOM 0 HB3 TYR A 6 9.412 -3.698 -12.342 1.00 64.45 H new ATOM 0 HD1 TYR A 6 12.215 -1.782 -10.914 1.00 30.15 H new ATOM 0 HD2 TYR A 6 10.766 -3.779 -14.388 1.00 54.42 H new ATOM 0 HE1 TYR A 6 14.471 -1.735 -11.880 1.00 20.13 H new ATOM 0 HE2 TYR A 6 13.022 -3.734 -15.356 1.00 31.44 H new ATOM 0 HH TYR A 6 15.133 -3.136 -15.097 1.00 61.01 H new ATOM 128 N ARG A 7 9.131 -1.566 -14.746 1.00 34.53 N ATOM 129 CA ARG A 7 8.576 -1.721 -16.085 1.00 42.22 C ATOM 130 C ARG A 7 8.195 -3.174 -16.352 1.00 33.04 C ATOM 131 O ARG A 7 9.059 -4.039 -16.485 1.00 43.04 O ATOM 132 CB ARG A 7 9.583 -1.246 -17.135 1.00 12.02 C ATOM 133 CG ARG A 7 9.742 0.265 -17.187 1.00 35.32 C ATOM 134 CD ARG A 7 10.597 0.775 -16.038 1.00 65.20 C ATOM 135 NE ARG A 7 11.177 2.084 -16.326 1.00 53.14 N ATOM 136 CZ ARG A 7 12.226 2.265 -17.120 1.00 65.42 C ATOM 137 NH1 ARG A 7 12.808 1.225 -17.702 1.00 25.02 N ATOM 138 NH2 ARG A 7 12.696 3.487 -17.334 1.00 13.21 N ATOM 0 H ARG A 7 10.114 -1.293 -14.725 1.00 34.53 H new ATOM 0 HA ARG A 7 7.676 -1.110 -16.151 1.00 42.22 H new ATOM 0 HB2 ARG A 7 10.553 -1.698 -16.927 1.00 12.02 H new ATOM 0 HB3 ARG A 7 9.269 -1.604 -18.115 1.00 12.02 H new ATOM 0 HG2 ARG A 7 10.197 0.552 -18.135 1.00 35.32 H new ATOM 0 HG3 ARG A 7 8.760 0.737 -17.149 1.00 35.32 H new ATOM 0 HD2 ARG A 7 9.990 0.838 -15.135 1.00 65.20 H new ATOM 0 HD3 ARG A 7 11.396 0.061 -15.836 1.00 65.20 H new ATOM 0 HE ARG A 7 10.753 2.905 -15.893 1.00 53.14 H new ATOM 0 HH11 ARG A 7 12.450 0.284 -17.540 1.00 25.02 H new ATOM 0 HH12 ARG A 7 13.614 1.366 -18.311 1.00 25.02 H new ATOM 0 HH21 ARG A 7 12.252 4.290 -16.888 1.00 13.21 H new ATOM 0 HH22 ARG A 7 13.502 3.624 -17.944 1.00 13.21 H new ATOM 152 N GLY A 8 6.893 -3.435 -16.427 1.00 0.22 N ATOM 153 CA GLY A 8 6.420 -4.784 -16.676 1.00 51.10 C ATOM 154 C GLY A 8 5.224 -5.147 -15.818 1.00 3.21 C ATOM 155 O GLY A 8 4.435 -6.020 -16.179 1.00 53.24 O ATOM 0 H GLY A 8 6.158 -2.736 -16.320 1.00 0.22 H new ATOM 0 HA2 GLY A 8 6.152 -4.883 -17.728 1.00 51.10 H new ATOM 0 HA3 GLY A 8 7.228 -5.490 -16.485 1.00 51.10 H new ATOM 159 N ILE A 9 5.091 -4.477 -14.678 1.00 61.10 N ATOM 160 CA ILE A 9 3.984 -4.735 -13.766 1.00 55.32 C ATOM 161 C ILE A 9 3.312 -3.435 -13.336 1.00 3.04 C ATOM 162 O ILE A 9 3.973 -2.511 -12.860 1.00 34.01 O ATOM 163 CB ILE A 9 4.452 -5.497 -12.513 1.00 31.23 C ATOM 164 CG1 ILE A 9 3.267 -5.772 -11.584 1.00 64.52 C ATOM 165 CG2 ILE A 9 5.530 -4.708 -11.785 1.00 62.40 C ATOM 166 CD1 ILE A 9 2.218 -6.675 -12.195 1.00 11.33 C ATOM 0 H ILE A 9 5.736 -3.752 -14.364 1.00 61.10 H new ATOM 0 HA ILE A 9 3.266 -5.351 -14.308 1.00 55.32 H new ATOM 0 HB ILE A 9 4.875 -6.452 -12.824 1.00 31.23 H new ATOM 0 HG12 ILE A 9 3.635 -6.226 -10.664 1.00 64.52 H new ATOM 0 HG13 ILE A 9 2.804 -4.824 -11.309 1.00 64.52 H new ATOM 0 HG21 ILE A 9 5.851 -5.260 -10.901 1.00 62.40 H new ATOM 0 HG22 ILE A 9 6.382 -4.558 -12.448 1.00 62.40 H new ATOM 0 HG23 ILE A 9 5.131 -3.740 -11.483 1.00 62.40 H new ATOM 0 HD11 ILE A 9 1.408 -6.827 -11.481 1.00 11.33 H new ATOM 0 HD12 ILE A 9 1.823 -6.213 -13.100 1.00 11.33 H new ATOM 0 HD13 ILE A 9 2.666 -7.637 -12.445 1.00 11.33 H new ATOM 178 N TYR A 10 1.996 -3.371 -13.504 1.00 22.51 N ATOM 179 CA TYR A 10 1.235 -2.185 -13.133 1.00 53.42 C ATOM 180 C TYR A 10 1.017 -2.126 -11.624 1.00 74.54 C ATOM 181 O TYR A 10 0.264 -2.923 -11.064 1.00 15.23 O ATOM 182 CB TYR A 10 -0.114 -2.172 -13.856 1.00 4.15 C ATOM 183 CG TYR A 10 -0.036 -1.653 -15.274 1.00 20.04 C ATOM 184 CD1 TYR A 10 -0.063 -0.289 -15.538 1.00 33.40 C ATOM 185 CD2 TYR A 10 0.066 -2.527 -16.349 1.00 52.11 C ATOM 186 CE1 TYR A 10 0.007 0.189 -16.832 1.00 74.10 C ATOM 187 CE2 TYR A 10 0.138 -2.058 -17.646 1.00 53.55 C ATOM 188 CZ TYR A 10 0.107 -0.699 -17.883 1.00 2.02 C ATOM 189 OH TYR A 10 0.178 -0.226 -19.173 1.00 65.52 O ATOM 0 H TYR A 10 1.434 -4.127 -13.895 1.00 22.51 H new ATOM 0 HA TYR A 10 1.809 -1.308 -13.433 1.00 53.42 H new ATOM 0 HB2 TYR A 10 -0.519 -3.184 -13.870 1.00 4.15 H new ATOM 0 HB3 TYR A 10 -0.814 -1.557 -13.291 1.00 4.15 H new ATOM 0 HD1 TYR A 10 -0.140 0.409 -14.718 1.00 33.40 H new ATOM 0 HD2 TYR A 10 0.089 -3.591 -16.167 1.00 52.11 H new ATOM 0 HE1 TYR A 10 -0.016 1.252 -17.020 1.00 74.10 H new ATOM 0 HE2 TYR A 10 0.218 -2.751 -18.470 1.00 53.55 H new ATOM 0 HH TYR A 10 0.246 -0.980 -19.795 1.00 65.52 H new ATOM 199 N ARG A 11 1.681 -1.177 -10.973 1.00 71.33 N ATOM 200 CA ARG A 11 1.561 -1.014 -9.529 1.00 61.24 C ATOM 201 C ARG A 11 1.916 0.410 -9.112 1.00 22.11 C ATOM 202 O ARG A 11 2.249 1.248 -9.950 1.00 2.22 O ATOM 203 CB ARG A 11 2.468 -2.011 -8.805 1.00 43.42 C ATOM 204 CG ARG A 11 1.880 -3.408 -8.705 1.00 31.33 C ATOM 205 CD ARG A 11 2.363 -4.128 -7.455 1.00 43.32 C ATOM 206 NE ARG A 11 1.389 -5.103 -6.974 1.00 31.23 N ATOM 207 CZ ARG A 11 0.222 -4.771 -6.432 1.00 44.11 C ATOM 208 NH1 ARG A 11 -0.113 -3.495 -6.304 1.00 53.31 N ATOM 209 NH2 ARG A 11 -0.611 -5.716 -6.018 1.00 34.34 N ATOM 0 H ARG A 11 2.308 -0.509 -11.422 1.00 71.33 H new ATOM 0 HA ARG A 11 0.525 -1.208 -9.251 1.00 61.24 H new ATOM 0 HB2 ARG A 11 3.424 -2.065 -9.326 1.00 43.42 H new ATOM 0 HB3 ARG A 11 2.673 -1.640 -7.801 1.00 43.42 H new ATOM 0 HG2 ARG A 11 0.792 -3.346 -8.693 1.00 31.33 H new ATOM 0 HG3 ARG A 11 2.156 -3.984 -9.588 1.00 31.33 H new ATOM 0 HD2 ARG A 11 3.305 -4.632 -7.669 1.00 43.32 H new ATOM 0 HD3 ARG A 11 2.563 -3.398 -6.671 1.00 43.32 H new ATOM 0 HE ARG A 11 1.617 -6.094 -7.059 1.00 31.23 H new ATOM 0 HH11 ARG A 11 0.525 -2.766 -6.622 1.00 53.31 H new ATOM 0 HH12 ARG A 11 -1.009 -3.242 -5.888 1.00 53.31 H new ATOM 0 HH21 ARG A 11 -0.356 -6.699 -6.115 1.00 34.34 H new ATOM 0 HH22 ARG A 11 -1.506 -5.460 -5.602 1.00 34.34 H new ATOM 223 N ARG A 12 1.842 0.676 -7.812 1.00 20.31 N ATOM 224 CA ARG A 12 2.154 1.998 -7.284 1.00 13.35 C ATOM 225 C ARG A 12 3.099 1.898 -6.090 1.00 33.03 C ATOM 226 O ARG A 12 2.906 1.068 -5.201 1.00 62.11 O ATOM 227 CB ARG A 12 0.870 2.722 -6.872 1.00 62.01 C ATOM 228 CG ARG A 12 1.020 4.233 -6.797 1.00 22.31 C ATOM 229 CD ARG A 12 1.469 4.680 -5.415 1.00 24.34 C ATOM 230 NE ARG A 12 0.338 4.934 -4.527 1.00 51.21 N ATOM 231 CZ ARG A 12 -0.400 6.038 -4.575 1.00 23.14 C ATOM 232 NH1 ARG A 12 -0.126 6.984 -5.462 1.00 55.13 N ATOM 233 NH2 ARG A 12 -1.414 6.197 -3.733 1.00 65.43 N ATOM 0 H ARG A 12 1.569 -0.007 -7.105 1.00 20.31 H new ATOM 0 HA ARG A 12 2.649 2.568 -8.070 1.00 13.35 H new ATOM 0 HB2 ARG A 12 0.081 2.479 -7.584 1.00 62.01 H new ATOM 0 HB3 ARG A 12 0.548 2.349 -5.900 1.00 62.01 H new ATOM 0 HG2 ARG A 12 1.744 4.565 -7.541 1.00 22.31 H new ATOM 0 HG3 ARG A 12 0.070 4.707 -7.043 1.00 22.31 H new ATOM 0 HD2 ARG A 12 2.109 3.914 -4.977 1.00 24.34 H new ATOM 0 HD3 ARG A 12 2.070 5.585 -5.504 1.00 24.34 H new ATOM 0 HE ARG A 12 0.102 4.226 -3.832 1.00 51.21 H new ATOM 0 HH11 ARG A 12 0.653 6.866 -6.110 1.00 55.13 H new ATOM 0 HH12 ARG A 12 -0.694 7.830 -5.497 1.00 55.13 H new ATOM 0 HH21 ARG A 12 -1.627 5.471 -3.049 1.00 65.43 H new ATOM 0 HH22 ARG A 12 -1.980 7.045 -3.771 1.00 65.43 H new ATOM 247 N ARG A 13 4.120 2.748 -6.077 1.00 11.41 N ATOM 248 CA ARG A 13 5.096 2.754 -4.994 1.00 13.33 C ATOM 249 C ARG A 13 4.770 3.842 -3.974 1.00 73.31 C ATOM 250 O ARG A 13 4.331 4.934 -4.336 1.00 23.23 O ATOM 251 CB ARG A 13 6.505 2.967 -5.549 1.00 40.34 C ATOM 252 CG ARG A 13 6.740 4.367 -6.093 1.00 3.34 C ATOM 253 CD ARG A 13 8.201 4.587 -6.453 1.00 62.42 C ATOM 254 NE ARG A 13 8.391 5.788 -7.261 1.00 41.14 N ATOM 255 CZ ARG A 13 9.522 6.075 -7.897 1.00 14.41 C ATOM 256 NH1 ARG A 13 10.558 5.252 -7.819 1.00 34.34 N ATOM 257 NH2 ARG A 13 9.617 7.188 -8.613 1.00 4.41 N ATOM 0 H ARG A 13 4.293 3.442 -6.804 1.00 11.41 H new ATOM 0 HA ARG A 13 5.052 1.786 -4.494 1.00 13.33 H new ATOM 0 HB2 ARG A 13 7.231 2.766 -4.761 1.00 40.34 H new ATOM 0 HB3 ARG A 13 6.687 2.243 -6.343 1.00 40.34 H new ATOM 0 HG2 ARG A 13 6.119 4.525 -6.975 1.00 3.34 H new ATOM 0 HG3 ARG A 13 6.432 5.103 -5.351 1.00 3.34 H new ATOM 0 HD2 ARG A 13 8.791 4.667 -5.540 1.00 62.42 H new ATOM 0 HD3 ARG A 13 8.574 3.720 -6.999 1.00 62.42 H new ATOM 0 HE ARG A 13 7.613 6.443 -7.342 1.00 41.14 H new ATOM 0 HH11 ARG A 13 10.489 4.395 -7.270 1.00 34.34 H new ATOM 0 HH12 ARG A 13 11.425 5.475 -8.308 1.00 34.34 H new ATOM 0 HH21 ARG A 13 8.822 7.824 -8.675 1.00 4.41 H new ATOM 0 HH22 ARG A 13 10.485 7.408 -9.101 1.00 4.41 H new TER 271 ARG A 13