USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 133 hydrogens (6 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 NoAdj-H: A 4 HCS H2 : A 4 HCS N : A 3 ILE C :(H bumps) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0641 USER MOD Single : A 5 HIS : no HD1:sc= -0.0412 X(o=-0.041,f=-0.15) USER MOD Single : A 7 HIS : no HD1:sc= -0.308 X(o=-0.31,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -0.694 -1.050 -8.341 1.00 0.00 N ATOM 2 CA PRO A 1 0.342 -1.449 -7.381 1.00 0.00 C ATOM 3 C PRO A 1 -0.098 -2.671 -6.586 1.00 0.00 C ATOM 4 O PRO A 1 -1.259 -3.069 -6.641 1.00 0.00 O ATOM 5 CB PRO A 1 0.608 -0.273 -6.466 1.00 0.00 C ATOM 6 CG PRO A 1 -0.028 0.888 -7.162 1.00 0.00 C ATOM 7 CD PRO A 1 -0.510 0.396 -8.516 1.00 0.00 C ATOM 0 H2 PRO A 1 -1.627 -1.264 -7.988 1.00 0.00 H new ATOM 0 H3 PRO A 1 -0.589 -1.546 -9.226 1.00 0.00 H new ATOM 0 HA PRO A 1 1.256 -1.724 -7.908 1.00 0.00 H new ATOM 0 HB2 PRO A 1 0.174 -0.431 -5.479 1.00 0.00 H new ATOM 0 HB3 PRO A 1 1.677 -0.114 -6.323 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -0.861 1.278 -6.576 1.00 0.00 H new ATOM 0 HG3 PRO A 1 0.686 1.702 -7.281 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -1.442 0.882 -8.806 1.00 0.00 H new ATOM 0 HD3 PRO A 1 0.218 0.611 -9.298 1.00 0.00 H new ATOM 17 N SER A 2 0.828 -3.256 -5.840 1.00 0.00 N ATOM 18 CA SER A 2 0.567 -4.495 -5.125 1.00 0.00 C ATOM 19 C SER A 2 -0.180 -4.261 -3.807 1.00 0.00 C ATOM 20 O SER A 2 0.413 -3.855 -2.803 1.00 0.00 O ATOM 21 CB SER A 2 1.897 -5.212 -4.883 1.00 0.00 C ATOM 22 OG SER A 2 2.918 -4.294 -4.516 1.00 0.00 O ATOM 0 H SER A 2 1.771 -2.889 -5.714 1.00 0.00 H new ATOM 0 HA SER A 2 -0.085 -5.118 -5.737 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.774 -5.956 -4.096 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.193 -5.748 -5.785 1.00 0.00 H new ATOM 0 HG SER A 2 3.756 -4.779 -4.366 1.00 0.00 H new ATOM 28 N ILE A 3 -1.486 -4.505 -3.815 1.00 0.00 N ATOM 29 CA ILE A 3 -2.284 -4.417 -2.597 1.00 0.00 C ATOM 30 C ILE A 3 -2.168 -5.717 -1.821 1.00 0.00 C ATOM 31 O ILE A 3 -2.839 -6.703 -2.124 1.00 0.00 O ATOM 32 CB ILE A 3 -3.774 -4.139 -2.878 1.00 0.00 C ATOM 33 CG1 ILE A 3 -3.929 -2.959 -3.836 1.00 0.00 C ATOM 34 CG2 ILE A 3 -4.526 -3.869 -1.578 1.00 0.00 C ATOM 35 CD1 ILE A 3 -5.362 -2.684 -4.233 1.00 0.00 C ATOM 0 H ILE A 3 -2.013 -4.765 -4.649 1.00 0.00 H new ATOM 0 HA ILE A 3 -1.893 -3.579 -2.020 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.203 -5.025 -3.347 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.513 -2.066 -3.369 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.343 -3.152 -4.734 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.576 -3.675 -1.798 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.447 -4.738 -0.925 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.093 -3.001 -1.081 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.394 -1.833 -4.914 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.777 -3.561 -4.729 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.949 -2.459 -3.343 1.00 0.00 H new HETATM 47 N HCS A 4 -1.290 -5.721 -0.843 1.00 0.00 N HETATM 48 CA HCS A 4 -1.082 -6.896 -0.019 1.00 0.00 C HETATM 49 CB HCS A 4 0.342 -6.893 0.541 1.00 0.00 C HETATM 50 CG HCS A 4 1.411 -6.816 -0.539 1.00 0.00 C HETATM 51 SD HCS A 4 3.125 -6.830 0.075 1.00 0.00 S HETATM 52 C HCS A 4 -2.109 -6.922 1.101 1.00 0.00 C HETATM 53 O HCS A 4 -2.780 -7.924 1.323 1.00 0.00 O HETATM 0 HG3 HCS A 4 1.278 -7.656 -1.221 1.00 0.00 H new HETATM 0 HG2 HCS A 4 1.256 -5.906 -1.119 1.00 0.00 H new HETATM 0 HCA HCS A 4 -1.208 -7.794 -0.623 1.00 0.00 H new HETATM 0 HB3 HCS A 4 0.457 -6.047 1.218 1.00 0.00 H new HETATM 0 HB2 HCS A 4 0.495 -7.797 1.131 1.00 0.00 H new HETATM 0 H HCS A 4 -0.535 -5.047 -0.970 1.00 0.00 H new ATOM 60 N HIS A 5 -2.230 -5.785 1.780 1.00 0.00 N ATOM 61 CA HIS A 5 -3.185 -5.591 2.874 1.00 0.00 C ATOM 62 C HIS A 5 -2.960 -4.214 3.466 1.00 0.00 C ATOM 63 O HIS A 5 -2.902 -4.027 4.681 1.00 0.00 O ATOM 64 CB HIS A 5 -3.068 -6.682 3.951 1.00 0.00 C ATOM 65 CG HIS A 5 -1.736 -6.791 4.623 1.00 0.00 C ATOM 66 ND1 HIS A 5 -1.506 -6.379 5.914 1.00 0.00 N ATOM 67 CD2 HIS A 5 -0.580 -7.335 4.193 1.00 0.00 C ATOM 68 CE1 HIS A 5 -0.265 -6.667 6.251 1.00 0.00 C ATOM 69 NE2 HIS A 5 0.322 -7.251 5.223 1.00 0.00 N ATOM 0 H HIS A 5 -1.662 -4.960 1.586 1.00 0.00 H new ATOM 0 HA HIS A 5 -4.197 -5.668 2.476 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -3.825 -6.497 4.713 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -3.304 -7.643 3.495 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -0.398 -7.759 3.217 1.00 0.00 H new ATOM 0 HE1 HIS A 5 0.194 -6.460 7.206 1.00 0.00 H new ATOM 0 HE2 HIS A 5 1.286 -7.584 5.199 1.00 0.00 H new ATOM 78 N VAL A 6 -2.861 -3.252 2.573 1.00 0.00 N ATOM 79 CA VAL A 6 -2.416 -1.915 2.924 1.00 0.00 C ATOM 80 C VAL A 6 -3.598 -0.989 3.200 1.00 0.00 C ATOM 81 O VAL A 6 -4.753 -1.367 3.007 1.00 0.00 O ATOM 82 CB VAL A 6 -1.562 -1.302 1.798 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.338 -0.602 2.369 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.158 -2.360 0.781 1.00 0.00 C ATOM 0 H VAL A 6 -3.085 -3.372 1.585 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.815 -2.011 3.828 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.169 -0.557 1.283 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.250 -0.177 1.556 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.655 0.194 3.042 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.269 -1.321 2.918 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.556 -1.900 -0.003 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.576 -3.137 1.276 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.052 -2.801 0.340 1.00 0.00 H new ATOM 94 N HIS A 7 -3.288 0.220 3.657 1.00 0.00 N ATOM 95 CA HIS A 7 -4.298 1.230 3.957 1.00 0.00 C ATOM 96 C HIS A 7 -5.066 1.660 2.698 1.00 0.00 C ATOM 97 O HIS A 7 -6.268 1.431 2.596 1.00 0.00 O ATOM 98 CB HIS A 7 -3.623 2.435 4.621 1.00 0.00 C ATOM 99 CG HIS A 7 -4.538 3.584 4.915 1.00 0.00 C ATOM 100 ND1 HIS A 7 -5.318 3.667 6.046 1.00 0.00 N ATOM 101 CD2 HIS A 7 -4.786 4.705 4.204 1.00 0.00 C ATOM 102 CE1 HIS A 7 -6.012 4.788 6.014 1.00 0.00 C ATOM 103 NE2 HIS A 7 -5.710 5.439 4.907 1.00 0.00 N ATOM 0 H HIS A 7 -2.331 0.527 3.830 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.029 0.798 4.641 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.162 2.108 5.553 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.819 2.785 3.974 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.340 4.974 3.258 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.711 5.118 6.768 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.098 6.338 4.621 1.00 0.00 H new ATOM 112 N ARG A 8 -4.375 2.286 1.746 1.00 0.00 N ATOM 113 CA ARG A 8 -5.026 2.764 0.535 1.00 0.00 C ATOM 114 C ARG A 8 -5.234 1.620 -0.445 1.00 0.00 C ATOM 115 O ARG A 8 -4.497 0.638 -0.426 1.00 0.00 O ATOM 116 CB ARG A 8 -4.191 3.848 -0.150 1.00 0.00 C ATOM 117 CG ARG A 8 -3.799 4.997 0.754 1.00 0.00 C ATOM 118 CD ARG A 8 -3.208 6.135 -0.047 1.00 0.00 C ATOM 119 NE ARG A 8 -3.007 7.328 0.770 1.00 0.00 N ATOM 120 CZ ARG A 8 -1.935 8.119 0.703 1.00 0.00 C ATOM 121 NH1 ARG A 8 -0.961 7.867 -0.161 1.00 0.00 N ATOM 122 NH2 ARG A 8 -1.849 9.182 1.491 1.00 0.00 N ATOM 0 H ARG A 8 -3.373 2.471 1.792 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.989 3.183 0.828 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.286 3.393 -0.553 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.753 4.243 -0.996 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.673 5.348 1.302 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.076 4.653 1.493 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.255 5.822 -0.474 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.868 6.373 -0.881 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.737 7.574 1.439 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.027 7.061 -0.783 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.146 8.479 -0.203 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.601 9.393 2.146 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.030 9.788 1.442 1.00 0.00 H new ATOM 136 N PRO A 9 -6.236 1.746 -1.316 1.00 0.00 N ATOM 137 CA PRO A 9 -6.474 0.797 -2.388 1.00 0.00 C ATOM 138 C PRO A 9 -5.740 1.207 -3.661 1.00 0.00 C ATOM 139 O PRO A 9 -5.792 0.518 -4.678 1.00 0.00 O ATOM 140 CB PRO A 9 -7.984 0.897 -2.583 1.00 0.00 C ATOM 141 CG PRO A 9 -8.334 2.308 -2.224 1.00 0.00 C ATOM 142 CD PRO A 9 -7.237 2.826 -1.318 1.00 0.00 C ATOM 0 HA PRO A 9 -6.123 -0.210 -2.160 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.264 0.672 -3.612 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.511 0.186 -1.946 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.416 2.924 -3.120 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.300 2.348 -1.720 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.817 3.759 -1.694 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.610 3.026 -0.314 1.00 0.00 H new ATOM 150 N ASP A 10 -5.062 2.346 -3.586 1.00 0.00 N ATOM 151 CA ASP A 10 -4.363 2.911 -4.731 1.00 0.00 C ATOM 152 C ASP A 10 -2.861 2.668 -4.633 1.00 0.00 C ATOM 153 O ASP A 10 -2.158 2.645 -5.643 1.00 0.00 O ATOM 154 CB ASP A 10 -4.651 4.413 -4.812 1.00 0.00 C ATOM 155 CG ASP A 10 -3.940 5.094 -5.964 1.00 0.00 C ATOM 156 OD1 ASP A 10 -4.399 4.951 -7.116 1.00 0.00 O ATOM 157 OD2 ASP A 10 -2.932 5.790 -5.716 1.00 0.00 O ATOM 0 H ASP A 10 -4.982 2.901 -2.734 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.722 2.420 -5.635 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -5.725 4.566 -4.915 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.350 4.885 -3.877 1.00 0.00 H new ATOM 162 N TRP A 11 -2.378 2.450 -3.417 1.00 0.00 N ATOM 163 CA TRP A 11 -0.945 2.339 -3.190 1.00 0.00 C ATOM 164 C TRP A 11 -0.544 0.890 -2.886 1.00 0.00 C ATOM 165 O TRP A 11 -1.397 0.056 -2.578 1.00 0.00 O ATOM 166 CB TRP A 11 -0.514 3.324 -2.082 1.00 0.00 C ATOM 167 CG TRP A 11 -0.814 2.939 -0.665 1.00 0.00 C ATOM 168 CD1 TRP A 11 -1.500 1.855 -0.201 1.00 0.00 C ATOM 169 CD2 TRP A 11 -0.420 3.683 0.491 1.00 0.00 C ATOM 170 NE1 TRP A 11 -1.558 1.885 1.164 1.00 0.00 N ATOM 171 CE2 TRP A 11 -0.897 2.994 1.616 1.00 0.00 C ATOM 172 CE3 TRP A 11 0.297 4.866 0.680 1.00 0.00 C ATOM 173 CZ2 TRP A 11 -0.683 3.451 2.912 1.00 0.00 C ATOM 174 CZ3 TRP A 11 0.513 5.316 1.965 1.00 0.00 C ATOM 175 CH2 TRP A 11 0.024 4.610 3.067 1.00 0.00 C ATOM 0 H TRP A 11 -2.952 2.347 -2.580 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.413 2.615 -4.100 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.561 3.480 -2.169 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.992 4.284 -2.279 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.934 1.085 -0.822 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -2.020 1.191 1.752 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.676 5.419 -0.166 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.062 2.909 3.766 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.069 6.228 2.122 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.209 4.988 4.062 1.00 0.00 H new ATOM 186 N PRO A 12 0.754 0.565 -3.015 1.00 0.00 N ATOM 187 CA PRO A 12 1.274 -0.783 -2.748 1.00 0.00 C ATOM 188 C PRO A 12 1.505 -1.047 -1.263 1.00 0.00 C ATOM 189 O PRO A 12 1.035 -0.298 -0.409 1.00 0.00 O ATOM 190 CB PRO A 12 2.610 -0.770 -3.480 1.00 0.00 C ATOM 191 CG PRO A 12 3.065 0.643 -3.373 1.00 0.00 C ATOM 192 CD PRO A 12 1.823 1.485 -3.452 1.00 0.00 C ATOM 0 HA PRO A 12 0.579 -1.559 -3.069 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.323 -1.455 -3.021 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.498 -1.076 -4.520 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.593 0.813 -2.434 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.757 0.892 -4.177 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.889 2.360 -2.805 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.649 1.850 -4.464 1.00 0.00 H new ATOM 200 N CYS A 13 2.245 -2.109 -0.959 1.00 0.00 N ATOM 201 CA CYS A 13 2.548 -2.453 0.424 1.00 0.00 C ATOM 202 C CYS A 13 3.937 -1.964 0.826 1.00 0.00 C ATOM 203 O CYS A 13 4.473 -2.364 1.858 1.00 0.00 O ATOM 204 CB CYS A 13 2.453 -3.961 0.631 1.00 0.00 C ATOM 205 SG CYS A 13 3.726 -4.923 -0.240 1.00 0.00 S ATOM 0 H CYS A 13 2.644 -2.744 -1.650 1.00 0.00 H new ATOM 0 HA CYS A 13 1.813 -1.956 1.057 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.521 -4.174 1.698 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.471 -4.299 0.301 1.00 0.00 H new ATOM 210 N TRP A 14 4.508 -1.083 0.017 1.00 0.00 N ATOM 211 CA TRP A 14 5.861 -0.604 0.255 1.00 0.00 C ATOM 212 C TRP A 14 5.955 0.902 0.028 1.00 0.00 C ATOM 213 O TRP A 14 6.438 1.628 0.893 1.00 0.00 O ATOM 214 CB TRP A 14 6.854 -1.366 -0.636 1.00 0.00 C ATOM 215 CG TRP A 14 6.405 -1.510 -2.058 1.00 0.00 C ATOM 216 CD1 TRP A 14 5.619 -2.500 -2.564 1.00 0.00 C ATOM 217 CD2 TRP A 14 6.697 -0.635 -3.151 1.00 0.00 C ATOM 218 NE1 TRP A 14 5.423 -2.309 -3.907 1.00 0.00 N ATOM 219 CE2 TRP A 14 6.070 -1.167 -4.291 1.00 0.00 C ATOM 220 CE3 TRP A 14 7.431 0.544 -3.280 1.00 0.00 C ATOM 221 CZ2 TRP A 14 6.153 -0.559 -5.541 1.00 0.00 C ATOM 222 CZ3 TRP A 14 7.507 1.152 -4.514 1.00 0.00 C ATOM 223 CH2 TRP A 14 6.870 0.599 -5.632 1.00 0.00 C ATOM 0 H TRP A 14 4.057 -0.687 -0.807 1.00 0.00 H new ATOM 0 HA TRP A 14 6.120 -0.793 1.297 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.814 -0.849 -0.619 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.018 -2.358 -0.215 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.209 -3.318 -1.990 1.00 0.00 H new ATOM 0 HE1 TRP A 14 4.883 -2.919 -4.520 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.932 0.974 -2.425 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 5.668 -0.987 -6.406 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.067 2.070 -4.621 1.00 0.00 H new ATOM 0 HH2 TRP A 14 6.948 1.099 -6.586 1.00 0.00 H new ATOM 234 N TYR A 15 5.454 1.344 -1.133 1.00 0.00 N ATOM 235 CA TYR A 15 5.416 2.760 -1.545 1.00 0.00 C ATOM 236 C TYR A 15 6.663 3.543 -1.130 1.00 0.00 C ATOM 237 O TYR A 15 6.699 4.198 -0.087 1.00 0.00 O ATOM 238 CB TYR A 15 4.134 3.457 -1.064 1.00 0.00 C ATOM 239 CG TYR A 15 3.697 3.074 0.333 1.00 0.00 C ATOM 240 CD1 TYR A 15 4.019 3.845 1.445 1.00 0.00 C ATOM 241 CD2 TYR A 15 2.962 1.916 0.530 1.00 0.00 C ATOM 242 CE1 TYR A 15 3.618 3.464 2.711 1.00 0.00 C ATOM 243 CE2 TYR A 15 2.561 1.532 1.785 1.00 0.00 C ATOM 244 CZ TYR A 15 2.888 2.305 2.875 1.00 0.00 C ATOM 245 OH TYR A 15 2.482 1.921 4.131 1.00 0.00 O ATOM 0 H TYR A 15 5.054 0.716 -1.830 1.00 0.00 H new ATOM 0 HA TYR A 15 5.408 2.753 -2.635 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.287 4.536 -1.100 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.327 3.226 -1.759 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.590 4.753 1.317 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.700 1.304 -0.320 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.875 4.070 3.567 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.990 0.625 1.917 1.00 0.00 H new ATOM 0 HH TYR A 15 1.977 1.083 4.070 1.00 0.00 H new ATOM 255 N ARG A 16 7.681 3.479 -1.969 1.00 0.00 N ATOM 256 CA ARG A 16 8.971 4.082 -1.670 1.00 0.00 C ATOM 257 C ARG A 16 9.385 5.027 -2.791 1.00 0.00 C ATOM 258 O ARG A 16 8.768 5.036 -3.860 1.00 0.00 O ATOM 259 CB ARG A 16 10.014 2.976 -1.495 1.00 0.00 C ATOM 260 CG ARG A 16 9.706 2.027 -0.340 1.00 0.00 C ATOM 261 CD ARG A 16 10.424 0.698 -0.499 1.00 0.00 C ATOM 262 NE ARG A 16 10.153 -0.211 0.615 1.00 0.00 N ATOM 263 CZ ARG A 16 10.293 -1.535 0.553 1.00 0.00 C ATOM 264 NH1 ARG A 16 10.694 -2.115 -0.574 1.00 0.00 N ATOM 265 NH2 ARG A 16 10.017 -2.278 1.619 1.00 0.00 N ATOM 0 H ARG A 16 7.639 3.010 -2.874 1.00 0.00 H new ATOM 0 HA ARG A 16 8.897 4.658 -0.748 1.00 0.00 H new ATOM 0 HB2 ARG A 16 10.082 2.402 -2.419 1.00 0.00 H new ATOM 0 HB3 ARG A 16 10.991 3.431 -1.331 1.00 0.00 H new ATOM 0 HG2 ARG A 16 10.002 2.491 0.601 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.631 1.856 -0.286 1.00 0.00 H new ATOM 0 HD2 ARG A 16 10.114 0.229 -1.433 1.00 0.00 H new ATOM 0 HD3 ARG A 16 11.498 0.873 -0.571 1.00 0.00 H new ATOM 0 HE ARG A 16 9.837 0.195 1.496 1.00 0.00 H new ATOM 0 HH11 ARG A 16 10.896 -1.546 -1.396 1.00 0.00 H new ATOM 0 HH12 ARG A 16 10.800 -3.129 -0.616 1.00 0.00 H new ATOM 0 HH21 ARG A 16 9.699 -1.835 2.481 1.00 0.00 H new ATOM 0 HH22 ARG A 16 10.123 -3.292 1.575 1.00 0.00 H new TER 279 ARG A 16