USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 156 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+ 159:sc= -0.184 (180deg=-0.64) USER MOD Single : A 1 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.248) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 66:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -10.272 -3.159 -1.423 1.00 0.00 N ATOM 2 CA LYS A 1 -9.327 -2.140 -0.893 1.00 0.00 C ATOM 3 C LYS A 1 -8.566 -2.671 0.317 1.00 0.00 C ATOM 4 O LYS A 1 -8.868 -3.749 0.829 1.00 0.00 O ATOM 5 CB LYS A 1 -10.122 -0.889 -0.511 1.00 0.00 C ATOM 6 CG LYS A 1 -11.390 -1.187 0.275 1.00 0.00 C ATOM 7 CD LYS A 1 -11.073 -1.716 1.664 1.00 0.00 C ATOM 8 CE LYS A 1 -12.294 -1.662 2.571 1.00 0.00 C ATOM 9 NZ LYS A 1 -13.516 -2.175 1.892 1.00 0.00 N ATOM 0 H1 LYS A 1 -11.009 -2.689 -1.987 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.755 -3.834 -2.022 1.00 0.00 H new ATOM 0 H3 LYS A 1 -10.714 -3.668 -0.631 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.593 -1.898 -1.662 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -9.485 -0.231 0.080 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.387 -0.346 -1.418 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -11.989 -0.280 0.358 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -11.991 -1.918 -0.266 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.717 -2.744 1.591 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -10.266 -1.130 2.103 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -12.105 -2.250 3.469 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -12.462 -0.634 2.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -14.255 -2.361 2.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -13.859 -1.467 1.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -13.289 -3.057 1.389 1.00 0.00 H new ATOM 25 N TRP A 2 -7.577 -1.907 0.771 1.00 0.00 N ATOM 26 CA TRP A 2 -6.770 -2.298 1.924 1.00 0.00 C ATOM 27 C TRP A 2 -5.951 -3.550 1.623 1.00 0.00 C ATOM 28 O TRP A 2 -5.786 -4.417 2.482 1.00 0.00 O ATOM 29 CB TRP A 2 -7.662 -2.540 3.142 1.00 0.00 C ATOM 30 CG TRP A 2 -6.895 -2.642 4.424 1.00 0.00 C ATOM 31 CD1 TRP A 2 -5.860 -1.847 4.824 1.00 0.00 C ATOM 32 CD2 TRP A 2 -7.095 -3.598 5.473 1.00 0.00 C ATOM 33 NE1 TRP A 2 -5.403 -2.250 6.056 1.00 0.00 N ATOM 34 CE2 TRP A 2 -6.147 -3.322 6.476 1.00 0.00 C ATOM 35 CE3 TRP A 2 -7.986 -4.659 5.661 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -6.064 -4.069 7.648 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -7.902 -5.399 6.825 1.00 0.00 C ATOM 38 CH2 TRP A 2 -6.948 -5.101 7.806 1.00 0.00 C ATOM 0 H TRP A 2 -7.314 -1.012 0.358 1.00 0.00 H new ATOM 0 HA TRP A 2 -6.082 -1.481 2.142 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -8.385 -1.728 3.222 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -8.230 -3.458 2.992 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.459 -1.021 4.255 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -4.636 -1.821 6.573 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -8.726 -4.896 4.911 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -5.328 -3.842 8.405 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -8.584 -6.222 6.981 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -6.909 -5.698 8.705 1.00 0.00 H new ATOM 49 N CYS A 3 -5.432 -3.635 0.402 1.00 0.00 N ATOM 50 CA CYS A 3 -4.622 -4.780 -0.007 1.00 0.00 C ATOM 51 C CYS A 3 -3.134 -4.480 0.147 1.00 0.00 C ATOM 52 O CYS A 3 -2.301 -5.385 0.081 1.00 0.00 O ATOM 53 CB CYS A 3 -4.928 -5.162 -1.459 1.00 0.00 C ATOM 54 SG CYS A 3 -3.880 -6.503 -2.118 1.00 0.00 S ATOM 0 H CYS A 3 -5.557 -2.927 -0.321 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.875 -5.618 0.643 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.973 -5.464 -1.531 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.808 -4.280 -2.088 1.00 0.00 H new ATOM 59 N PHE A 4 -2.798 -3.208 0.342 1.00 0.00 N ATOM 60 CA PHE A 4 -1.402 -2.813 0.488 1.00 0.00 C ATOM 61 C PHE A 4 -1.241 -1.407 1.073 1.00 0.00 C ATOM 62 O PHE A 4 -0.119 -0.959 1.304 1.00 0.00 O ATOM 63 CB PHE A 4 -0.694 -2.890 -0.868 1.00 0.00 C ATOM 64 CG PHE A 4 -1.511 -2.375 -2.032 1.00 0.00 C ATOM 65 CD1 PHE A 4 -2.566 -1.492 -1.837 1.00 0.00 C ATOM 66 CD2 PHE A 4 -1.219 -2.780 -3.324 1.00 0.00 C ATOM 67 CE1 PHE A 4 -3.308 -1.029 -2.906 1.00 0.00 C ATOM 68 CE2 PHE A 4 -1.960 -2.320 -4.396 1.00 0.00 C ATOM 69 CZ PHE A 4 -3.006 -1.444 -4.187 1.00 0.00 C ATOM 0 H PHE A 4 -3.467 -2.440 0.402 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.947 -3.510 1.192 1.00 0.00 H new ATOM 0 HB2 PHE A 4 0.234 -2.321 -0.812 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.421 -3.927 -1.063 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.809 -1.164 -0.837 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.401 -3.464 -3.496 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -4.125 -0.342 -2.739 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.721 -2.646 -5.397 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.587 -1.084 -5.024 1.00 0.00 H new ATOM 79 N ARG A 5 -2.349 -0.703 1.305 1.00 0.00 N ATOM 80 CA ARG A 5 -2.290 0.651 1.851 1.00 0.00 C ATOM 81 C ARG A 5 -1.275 1.494 1.088 1.00 0.00 C ATOM 82 O ARG A 5 -0.583 2.332 1.665 1.00 0.00 O ATOM 83 CB ARG A 5 -1.925 0.610 3.336 1.00 0.00 C ATOM 84 CG ARG A 5 -2.980 -0.060 4.195 1.00 0.00 C ATOM 85 CD ARG A 5 -2.959 0.472 5.620 1.00 0.00 C ATOM 86 NE ARG A 5 -4.305 0.635 6.165 1.00 0.00 N ATOM 87 CZ ARG A 5 -5.207 1.482 5.674 1.00 0.00 C ATOM 88 NH1 ARG A 5 -4.911 2.249 4.632 1.00 0.00 N ATOM 89 NH2 ARG A 5 -6.408 1.566 6.230 1.00 0.00 N ATOM 0 H ARG A 5 -3.292 -1.046 1.124 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.274 1.107 1.741 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.979 0.081 3.456 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.769 1.628 3.693 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.965 0.105 3.758 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.812 -1.137 4.205 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.392 -0.211 6.253 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.441 1.431 5.641 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.569 0.066 6.969 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.988 2.192 4.202 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.607 2.896 4.261 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.640 0.982 7.033 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.100 2.215 5.854 1.00 0.00 H new ATOM 103 N VAL A 6 -1.193 1.251 -0.214 1.00 0.00 N ATOM 104 CA VAL A 6 -0.260 1.971 -1.069 1.00 0.00 C ATOM 105 C VAL A 6 -0.865 3.285 -1.569 1.00 0.00 C ATOM 106 O VAL A 6 -1.565 3.962 -0.818 1.00 0.00 O ATOM 107 CB VAL A 6 0.194 1.098 -2.255 1.00 0.00 C ATOM 108 CG1 VAL A 6 0.830 -0.184 -1.748 1.00 0.00 C ATOM 109 CG2 VAL A 6 -0.974 0.800 -3.184 1.00 0.00 C ATOM 0 H VAL A 6 -1.763 0.559 -0.701 1.00 0.00 H new ATOM 0 HA VAL A 6 0.617 2.210 -0.467 1.00 0.00 H new ATOM 0 HB VAL A 6 0.941 1.648 -2.828 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.147 -0.793 -2.595 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.696 0.058 -1.131 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.105 -0.739 -1.153 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.630 0.183 -4.014 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.750 0.269 -2.634 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.379 1.735 -3.571 1.00 0.00 H new ATOM 119 N CYS A 7 -0.570 3.655 -2.825 1.00 0.00 N ATOM 120 CA CYS A 7 -1.058 4.906 -3.413 1.00 0.00 C ATOM 121 C CYS A 7 -2.362 5.378 -2.792 1.00 0.00 C ATOM 122 O CYS A 7 -3.314 4.611 -2.639 1.00 0.00 O ATOM 123 CB CYS A 7 -1.186 4.778 -4.929 1.00 0.00 C ATOM 124 SG CYS A 7 0.263 5.422 -5.833 1.00 0.00 S ATOM 0 H CYS A 7 0.009 3.099 -3.454 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.314 5.671 -3.189 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.330 3.729 -5.187 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.077 5.312 -5.258 1.00 0.00 H new ATOM 129 N TYR A 8 -2.369 6.651 -2.410 1.00 0.00 N ATOM 130 CA TYR A 8 -3.518 7.268 -1.771 1.00 0.00 C ATOM 131 C TYR A 8 -3.637 6.770 -0.329 1.00 0.00 C ATOM 132 O TYR A 8 -3.302 7.489 0.609 1.00 0.00 O ATOM 133 CB TYR A 8 -4.807 7.006 -2.581 1.00 0.00 C ATOM 134 CG TYR A 8 -6.014 6.609 -1.755 1.00 0.00 C ATOM 135 CD1 TYR A 8 -6.640 7.518 -0.914 1.00 0.00 C ATOM 136 CD2 TYR A 8 -6.517 5.315 -1.814 1.00 0.00 C ATOM 137 CE1 TYR A 8 -7.734 7.150 -0.153 1.00 0.00 C ATOM 138 CE2 TYR A 8 -7.609 4.940 -1.059 1.00 0.00 C ATOM 139 CZ TYR A 8 -8.214 5.859 -0.230 1.00 0.00 C ATOM 140 OH TYR A 8 -9.304 5.488 0.527 1.00 0.00 O ATOM 0 H TYR A 8 -1.577 7.281 -2.536 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.376 8.348 -1.745 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.052 7.905 -3.146 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.608 6.218 -3.307 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.267 8.530 -0.853 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.045 4.591 -2.462 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -8.210 7.869 0.498 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.988 3.930 -1.118 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.516 4.547 0.356 1.00 0.00 H new ATOM 150 N ARG A 9 -4.103 5.534 -0.165 1.00 0.00 N ATOM 151 CA ARG A 9 -4.272 4.941 1.162 1.00 0.00 C ATOM 152 C ARG A 9 -3.001 5.046 2.010 1.00 0.00 C ATOM 153 O ARG A 9 -2.293 4.059 2.212 1.00 0.00 O ATOM 154 CB ARG A 9 -4.721 3.469 1.067 1.00 0.00 C ATOM 155 CG ARG A 9 -4.314 2.753 -0.218 1.00 0.00 C ATOM 156 CD ARG A 9 -5.518 2.403 -1.078 1.00 0.00 C ATOM 157 NE ARG A 9 -5.686 0.960 -1.229 1.00 0.00 N ATOM 158 CZ ARG A 9 -6.477 0.397 -2.141 1.00 0.00 C ATOM 159 NH1 ARG A 9 -7.175 1.151 -2.980 1.00 0.00 N ATOM 160 NH2 ARG A 9 -6.569 -0.924 -2.214 1.00 0.00 N ATOM 0 H ARG A 9 -4.371 4.922 -0.935 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.054 5.516 1.658 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.308 2.923 1.916 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.806 3.429 1.159 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.634 3.387 -0.787 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.769 1.843 0.031 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.417 2.827 -0.631 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.405 2.859 -2.062 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.167 0.348 -0.599 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.108 2.167 -2.929 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.779 0.714 -3.676 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.034 -1.509 -1.572 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.175 -1.355 -2.912 1.00 0.00 H new ATOM 174 N GLY A 10 -2.737 6.247 2.527 1.00 0.00 N ATOM 175 CA GLY A 10 -1.577 6.462 3.378 1.00 0.00 C ATOM 176 C GLY A 10 -0.333 6.947 2.646 1.00 0.00 C ATOM 177 O GLY A 10 0.555 7.518 3.272 1.00 0.00 O ATOM 0 H GLY A 10 -3.309 7.077 2.370 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.837 7.190 4.147 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.341 5.529 3.890 1.00 0.00 H new ATOM 181 N ILE A 11 -0.259 6.708 1.333 1.00 0.00 N ATOM 182 CA ILE A 11 0.907 7.114 0.517 1.00 0.00 C ATOM 183 C ILE A 11 0.936 6.329 -0.795 1.00 0.00 C ATOM 184 O ILE A 11 -0.061 5.728 -1.162 1.00 0.00 O ATOM 185 CB ILE A 11 2.259 6.895 1.254 1.00 0.00 C ATOM 186 CG1 ILE A 11 2.196 5.667 2.172 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.658 8.140 2.035 1.00 0.00 C ATOM 188 CD1 ILE A 11 3.299 4.667 1.913 1.00 0.00 C ATOM 0 H ILE A 11 -0.991 6.234 0.804 1.00 0.00 H new ATOM 0 HA ILE A 11 0.792 8.181 0.325 1.00 0.00 H new ATOM 0 HB ILE A 11 3.025 6.708 0.501 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.250 5.995 3.210 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.232 5.175 2.043 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.607 7.963 2.542 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.764 8.981 1.350 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.889 8.368 2.773 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.194 3.824 2.597 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.233 4.311 0.885 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.267 5.144 2.070 1.00 0.00 H new ATOM 200 N CYS A 12 2.080 6.330 -1.496 1.00 0.00 N ATOM 201 CA CYS A 12 2.211 5.597 -2.761 1.00 0.00 C ATOM 202 C CYS A 12 3.401 4.638 -2.727 1.00 0.00 C ATOM 203 O CYS A 12 4.550 5.057 -2.878 1.00 0.00 O ATOM 204 CB CYS A 12 2.379 6.562 -3.944 1.00 0.00 C ATOM 205 SG CYS A 12 0.826 7.061 -4.766 1.00 0.00 S ATOM 0 H CYS A 12 2.923 6.828 -1.209 1.00 0.00 H new ATOM 0 HA CYS A 12 1.294 5.022 -2.892 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.889 7.458 -3.592 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.029 6.095 -4.684 1.00 0.00 H new ATOM 210 N TYR A 13 3.121 3.347 -2.549 1.00 0.00 N ATOM 211 CA TYR A 13 4.175 2.334 -2.522 1.00 0.00 C ATOM 212 C TYR A 13 3.649 0.996 -3.044 1.00 0.00 C ATOM 213 O TYR A 13 4.038 -0.068 -2.564 1.00 0.00 O ATOM 214 CB TYR A 13 4.759 2.195 -1.108 1.00 0.00 C ATOM 215 CG TYR A 13 4.029 1.226 -0.199 1.00 0.00 C ATOM 216 CD1 TYR A 13 2.825 1.572 0.396 1.00 0.00 C ATOM 217 CD2 TYR A 13 4.557 -0.032 0.070 1.00 0.00 C ATOM 218 CE1 TYR A 13 2.164 0.692 1.233 1.00 0.00 C ATOM 219 CE2 TYR A 13 3.903 -0.916 0.905 1.00 0.00 C ATOM 220 CZ TYR A 13 2.708 -0.551 1.483 1.00 0.00 C ATOM 221 OH TYR A 13 2.055 -1.430 2.319 1.00 0.00 O ATOM 0 H TYR A 13 2.178 2.980 -2.422 1.00 0.00 H new ATOM 0 HA TYR A 13 4.981 2.655 -3.182 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.798 1.877 -1.191 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.763 3.178 -0.636 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.397 2.544 0.202 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.494 -0.322 -0.382 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.227 0.976 1.689 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.327 -1.889 1.104 1.00 0.00 H new ATOM 0 HH TYR A 13 1.207 -1.702 1.910 1.00 0.00 H new ATOM 231 N ARG A 14 2.758 1.080 -4.036 1.00 0.00 N ATOM 232 CA ARG A 14 2.133 -0.093 -4.672 1.00 0.00 C ATOM 233 C ARG A 14 2.870 -1.400 -4.367 1.00 0.00 C ATOM 234 O ARG A 14 4.078 -1.508 -4.579 1.00 0.00 O ATOM 235 CB ARG A 14 2.041 0.106 -6.196 1.00 0.00 C ATOM 236 CG ARG A 14 2.768 1.341 -6.720 1.00 0.00 C ATOM 237 CD ARG A 14 4.275 1.217 -6.556 1.00 0.00 C ATOM 238 NE ARG A 14 4.781 -0.051 -7.080 1.00 0.00 N ATOM 239 CZ ARG A 14 5.012 -0.280 -8.372 1.00 0.00 C ATOM 240 NH1 ARG A 14 4.775 0.663 -9.274 1.00 0.00 N ATOM 241 NH2 ARG A 14 5.480 -1.458 -8.761 1.00 0.00 N ATOM 0 H ARG A 14 2.445 1.969 -4.426 1.00 0.00 H new ATOM 0 HA ARG A 14 1.133 -0.178 -4.247 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.449 -0.776 -6.690 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.990 0.172 -6.478 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.527 1.486 -7.773 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.415 2.224 -6.188 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.765 2.043 -7.071 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.533 1.302 -5.500 1.00 0.00 H new ATOM 0 HE ARG A 14 4.968 -0.804 -6.418 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.414 1.570 -8.980 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.954 0.481 -10.261 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.663 -2.187 -8.072 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.657 -1.635 -9.750 1.00 0.00 H new ATOM 255 N ARG A 15 2.122 -2.391 -3.875 1.00 0.00 N ATOM 256 CA ARG A 15 2.681 -3.704 -3.538 1.00 0.00 C ATOM 257 C ARG A 15 1.706 -4.506 -2.676 1.00 0.00 C ATOM 258 O ARG A 15 1.685 -4.362 -1.454 1.00 0.00 O ATOM 259 CB ARG A 15 4.014 -3.553 -2.798 1.00 0.00 C ATOM 260 CG ARG A 15 5.213 -4.029 -3.603 1.00 0.00 C ATOM 261 CD ARG A 15 5.464 -5.516 -3.401 1.00 0.00 C ATOM 262 NE ARG A 15 4.430 -6.336 -4.025 1.00 0.00 N ATOM 263 CZ ARG A 15 4.190 -7.605 -3.700 1.00 0.00 C ATOM 264 NH1 ARG A 15 4.914 -8.204 -2.761 1.00 0.00 N ATOM 265 NH2 ARG A 15 3.228 -8.277 -4.316 1.00 0.00 N ATOM 0 H ARG A 15 1.121 -2.308 -3.700 1.00 0.00 H new ATOM 0 HA ARG A 15 2.851 -4.240 -4.472 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.157 -2.505 -2.534 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.968 -4.114 -1.864 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.046 -3.827 -4.661 1.00 0.00 H new ATOM 0 HG3 ARG A 15 6.098 -3.466 -3.307 1.00 0.00 H new ATOM 0 HD2 ARG A 15 6.436 -5.779 -3.818 1.00 0.00 H new ATOM 0 HD3 ARG A 15 5.505 -5.735 -2.334 1.00 0.00 H new ATOM 0 HE ARG A 15 3.857 -5.911 -4.754 1.00 0.00 H new ATOM 0 HH11 ARG A 15 5.657 -7.692 -2.286 1.00 0.00 H new ATOM 0 HH12 ARG A 15 4.727 -9.176 -2.515 1.00 0.00 H new ATOM 0 HH21 ARG A 15 2.671 -7.822 -5.039 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.045 -9.249 -4.067 1.00 0.00 H new ATOM 279 N CYS A 16 0.904 -5.352 -3.319 1.00 0.00 N ATOM 280 CA CYS A 16 -0.067 -6.175 -2.601 1.00 0.00 C ATOM 281 C CYS A 16 0.606 -7.392 -1.978 1.00 0.00 C ATOM 282 O CYS A 16 0.850 -8.394 -2.653 1.00 0.00 O ATOM 283 CB CYS A 16 -1.192 -6.619 -3.542 1.00 0.00 C ATOM 284 SG CYS A 16 -2.683 -5.571 -3.469 1.00 0.00 S ATOM 0 H CYS A 16 0.907 -5.485 -4.330 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.494 -5.571 -1.800 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.815 -6.624 -4.565 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.470 -7.645 -3.300 1.00 0.00 H new ATOM 289 N ARG A 17 0.905 -7.299 -0.686 1.00 0.00 N ATOM 290 CA ARG A 17 1.552 -8.390 0.032 1.00 0.00 C ATOM 291 C ARG A 17 0.706 -9.660 -0.029 1.00 0.00 C ATOM 292 O ARG A 17 1.234 -10.699 -0.482 1.00 0.00 O ATOM 293 CB ARG A 17 1.794 -7.993 1.491 1.00 0.00 C ATOM 294 CG ARG A 17 3.251 -8.104 1.917 1.00 0.00 C ATOM 295 CD ARG A 17 3.900 -6.735 2.051 1.00 0.00 C ATOM 296 NE ARG A 17 3.543 -6.076 3.306 1.00 0.00 N ATOM 297 CZ ARG A 17 3.959 -6.485 4.503 1.00 0.00 C ATOM 298 NH1 ARG A 17 4.738 -7.553 4.615 1.00 0.00 N ATOM 299 NH2 ARG A 17 3.594 -5.822 5.592 1.00 0.00 N ATOM 300 OXT ARG A 17 -0.473 -9.606 0.375 1.00 0.00 O ATOM 0 H ARG A 17 0.709 -6.477 -0.115 1.00 0.00 H new ATOM 0 HA ARG A 17 2.510 -8.591 -0.447 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.457 -6.967 1.641 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.186 -8.626 2.137 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.313 -8.632 2.869 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.800 -8.698 1.186 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.983 -6.841 1.993 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.596 -6.107 1.213 1.00 0.00 H new ATOM 0 HE ARG A 17 2.940 -5.255 3.262 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.022 -8.067 3.781 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.053 -7.860 5.535 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.995 -5.000 5.512 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.912 -6.134 6.510 1.00 0.00 H new TER 314 ARG A 17