USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=3 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 USER MOD Single : A 5 HIS : no HD1:sc= -0.164 X(o=-0.16,f=-0.56) USER MOD Single : A 7 HIS :FLIP no HD1:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 15 TYR OH : rot 104:sc= 0.0134 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -1.790 -2.182 -8.064 1.00 0.00 N ATOM 2 CA PRO A 1 -0.423 -2.028 -7.511 1.00 0.00 C ATOM 3 C PRO A 1 -0.149 -3.061 -6.419 1.00 0.00 C ATOM 4 O PRO A 1 0.647 -2.816 -5.513 1.00 0.00 O ATOM 5 CB PRO A 1 -0.276 -0.619 -6.963 1.00 0.00 C ATOM 6 CG PRO A 1 -1.401 0.105 -7.602 1.00 0.00 C ATOM 7 CD PRO A 1 -2.497 -0.916 -7.791 1.00 0.00 C ATOM 0 H2 PRO A 1 -2.272 -2.968 -7.628 1.00 0.00 H new ATOM 0 H3 PRO A 1 -1.757 -2.371 -9.066 1.00 0.00 H new ATOM 0 HA PRO A 1 0.306 -2.195 -8.304 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -0.349 -0.599 -5.876 1.00 0.00 H new ATOM 0 HB3 PRO A 1 0.687 -0.182 -7.226 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -1.740 0.930 -6.976 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -1.097 0.533 -8.557 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -3.121 -0.996 -6.901 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -3.153 -0.643 -8.617 1.00 0.00 H new ATOM 17 N SER A 2 -0.802 -4.222 -6.536 1.00 0.00 N ATOM 18 CA SER A 2 -0.623 -5.332 -5.603 1.00 0.00 C ATOM 19 C SER A 2 -0.983 -4.938 -4.176 1.00 0.00 C ATOM 20 O SER A 2 -0.120 -4.563 -3.374 1.00 0.00 O ATOM 21 CB SER A 2 0.809 -5.863 -5.662 1.00 0.00 C ATOM 22 OG SER A 2 1.170 -6.212 -6.987 1.00 0.00 O ATOM 0 H SER A 2 -1.470 -4.416 -7.282 1.00 0.00 H new ATOM 0 HA SER A 2 -1.306 -6.124 -5.909 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.496 -5.107 -5.282 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.904 -6.735 -5.014 1.00 0.00 H new ATOM 0 HG SER A 2 2.091 -6.547 -6.998 1.00 0.00 H new ATOM 28 N ILE A 3 -2.263 -5.015 -3.857 1.00 0.00 N ATOM 29 CA ILE A 3 -2.716 -4.707 -2.518 1.00 0.00 C ATOM 30 C ILE A 3 -2.482 -5.906 -1.615 1.00 0.00 C ATOM 31 O ILE A 3 -3.344 -6.773 -1.461 1.00 0.00 O ATOM 32 CB ILE A 3 -4.203 -4.318 -2.479 1.00 0.00 C ATOM 33 CG1 ILE A 3 -4.485 -3.204 -3.492 1.00 0.00 C ATOM 34 CG2 ILE A 3 -4.597 -3.878 -1.075 1.00 0.00 C ATOM 35 CD1 ILE A 3 -5.945 -2.814 -3.596 1.00 0.00 C ATOM 0 H ILE A 3 -3.002 -5.287 -4.506 1.00 0.00 H new ATOM 0 HA ILE A 3 -2.143 -3.848 -2.168 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.801 -5.189 -2.747 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.904 -2.323 -3.218 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.135 -3.524 -4.474 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.652 -3.605 -1.062 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.425 -4.696 -0.376 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.996 -3.017 -0.781 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -6.058 -2.020 -4.334 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -6.532 -3.680 -3.902 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.297 -2.461 -2.627 1.00 0.00 H new HETATM 47 N HCS A 4 -1.281 -5.963 -1.072 1.00 0.00 N HETATM 48 CA HCS A 4 -0.885 -7.027 -0.163 1.00 0.00 C HETATM 49 CB HCS A 4 0.599 -6.894 0.191 1.00 0.00 C HETATM 50 CG HCS A 4 1.502 -6.741 -1.021 1.00 0.00 C HETATM 51 SD HCS A 4 3.278 -6.652 -0.635 1.00 0.00 S HETATM 52 C HCS A 4 -1.726 -6.968 1.101 1.00 0.00 C HETATM 53 O HCS A 4 -2.386 -7.934 1.477 1.00 0.00 O HETATM 0 HG3 HCS A 4 1.331 -7.582 -1.693 1.00 0.00 H new HETATM 0 HG2 HCS A 4 1.215 -5.838 -1.560 1.00 0.00 H new HETATM 0 HCA HCS A 4 -1.045 -7.987 -0.654 1.00 0.00 H new HETATM 0 HB3 HCS A 4 0.732 -6.032 0.844 1.00 0.00 H new HETATM 0 HB2 HCS A 4 0.909 -7.773 0.756 1.00 0.00 H new HETATM 0 H HCS A 4 -0.596 -5.271 -1.376 1.00 0.00 H new ATOM 60 N HIS A 5 -1.691 -5.808 1.736 1.00 0.00 N ATOM 61 CA HIS A 5 -2.462 -5.531 2.943 1.00 0.00 C ATOM 62 C HIS A 5 -2.162 -4.119 3.404 1.00 0.00 C ATOM 63 O HIS A 5 -1.567 -3.889 4.456 1.00 0.00 O ATOM 64 CB HIS A 5 -2.193 -6.556 4.064 1.00 0.00 C ATOM 65 CG HIS A 5 -0.757 -6.696 4.479 1.00 0.00 C ATOM 66 ND1 HIS A 5 -0.250 -6.167 5.645 1.00 0.00 N ATOM 67 CD2 HIS A 5 0.273 -7.336 3.884 1.00 0.00 C ATOM 68 CE1 HIS A 5 1.027 -6.476 5.749 1.00 0.00 C ATOM 69 NE2 HIS A 5 1.368 -7.186 4.692 1.00 0.00 N ATOM 0 H HIS A 5 -1.121 -5.021 1.426 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.521 -5.622 2.704 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -2.780 -6.275 4.938 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -2.555 -7.530 3.736 1.00 0.00 H new ATOM 0 HD2 HIS A 5 0.239 -7.868 2.945 1.00 0.00 H new ATOM 0 HE1 HIS A 5 1.682 -6.196 6.561 1.00 0.00 H new ATOM 0 HE2 HIS A 5 2.297 -7.563 4.506 1.00 0.00 H new ATOM 78 N VAL A 6 -2.558 -3.171 2.576 1.00 0.00 N ATOM 79 CA VAL A 6 -2.204 -1.781 2.795 1.00 0.00 C ATOM 80 C VAL A 6 -3.431 -0.942 3.123 1.00 0.00 C ATOM 81 O VAL A 6 -4.567 -1.407 3.004 1.00 0.00 O ATOM 82 CB VAL A 6 -1.490 -1.160 1.579 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.188 -0.514 2.020 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.234 -2.187 0.486 1.00 0.00 C ATOM 0 H VAL A 6 -3.125 -3.338 1.745 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.518 -1.777 3.642 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.146 -0.398 1.158 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.312 -0.077 1.156 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.398 0.267 2.751 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.458 -1.268 2.470 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.729 -1.708 -0.353 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.606 -2.987 0.878 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.183 -2.603 0.148 1.00 0.00 H new ATOM 94 N HIS A 7 -3.195 0.294 3.535 1.00 0.00 N ATOM 95 CA HIS A 7 -4.277 1.208 3.882 1.00 0.00 C ATOM 96 C HIS A 7 -5.018 1.698 2.637 1.00 0.00 C ATOM 97 O HIS A 7 -6.207 1.436 2.486 1.00 0.00 O ATOM 98 CB HIS A 7 -3.727 2.388 4.685 1.00 0.00 C ATOM 99 CG HIS A 7 -4.729 3.467 4.969 1.00 0.00 C ATOM 100 ND1 HIS A 7 -4.932 4.652 4.351 1.00 0.00 N flip ATOM 101 CD2 HIS A 7 -5.654 3.402 5.986 1.00 0.00 C flip ATOM 102 CE1 HIS A 7 -5.971 5.273 4.998 1.00 0.00 C flip ATOM 103 NE2 HIS A 7 -6.387 4.498 5.979 1.00 0.00 N flip ATOM 0 H HIS A 7 -2.261 0.690 3.638 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.996 0.666 4.496 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.334 2.016 5.631 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.888 2.822 4.141 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -5.762 2.582 6.681 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.381 6.239 4.744 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.148 4.710 6.624 1.00 0.00 H new ATOM 112 N ARG A 8 -4.325 2.422 1.762 1.00 0.00 N ATOM 113 CA ARG A 8 -4.945 2.915 0.538 1.00 0.00 C ATOM 114 C ARG A 8 -5.070 1.783 -0.474 1.00 0.00 C ATOM 115 O ARG A 8 -4.288 0.834 -0.444 1.00 0.00 O ATOM 116 CB ARG A 8 -4.134 4.063 -0.069 1.00 0.00 C ATOM 117 CG ARG A 8 -3.759 5.136 0.927 1.00 0.00 C ATOM 118 CD ARG A 8 -3.631 6.501 0.275 1.00 0.00 C ATOM 119 NE ARG A 8 -3.051 6.453 -1.070 1.00 0.00 N ATOM 120 CZ ARG A 8 -2.000 7.178 -1.453 1.00 0.00 C ATOM 121 NH1 ARG A 8 -1.373 7.961 -0.584 1.00 0.00 N ATOM 122 NH2 ARG A 8 -1.580 7.125 -2.710 1.00 0.00 N ATOM 0 H ARG A 8 -3.344 2.678 1.876 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.937 3.291 0.789 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.225 3.658 -0.513 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.709 4.515 -0.877 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.513 5.180 1.713 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.815 4.873 1.404 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.617 6.963 0.221 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.013 7.140 0.906 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.477 5.827 -1.754 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.695 8.010 0.383 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.569 8.513 -0.883 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.061 6.529 -3.384 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.776 7.680 -3.003 1.00 0.00 H new ATOM 136 N PRO A 9 -6.057 1.860 -1.376 1.00 0.00 N ATOM 137 CA PRO A 9 -6.268 0.848 -2.399 1.00 0.00 C ATOM 138 C PRO A 9 -5.544 1.180 -3.702 1.00 0.00 C ATOM 139 O PRO A 9 -5.573 0.411 -4.662 1.00 0.00 O ATOM 140 CB PRO A 9 -7.780 0.907 -2.594 1.00 0.00 C ATOM 141 CG PRO A 9 -8.149 2.337 -2.331 1.00 0.00 C ATOM 142 CD PRO A 9 -7.059 2.932 -1.466 1.00 0.00 C ATOM 0 HA PRO A 9 -5.885 -0.132 -2.113 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.060 0.606 -3.604 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.293 0.234 -1.907 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.241 2.888 -3.267 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.114 2.398 -1.829 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.641 3.834 -1.914 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.436 3.210 -0.482 1.00 0.00 H new ATOM 150 N ASP A 10 -4.898 2.335 -3.728 1.00 0.00 N ATOM 151 CA ASP A 10 -4.242 2.817 -4.930 1.00 0.00 C ATOM 152 C ASP A 10 -2.727 2.733 -4.809 1.00 0.00 C ATOM 153 O ASP A 10 -2.021 2.708 -5.817 1.00 0.00 O ATOM 154 CB ASP A 10 -4.647 4.261 -5.194 1.00 0.00 C ATOM 155 CG ASP A 10 -4.056 5.221 -4.180 1.00 0.00 C ATOM 156 OD1 ASP A 10 -3.127 5.972 -4.537 1.00 0.00 O ATOM 157 OD2 ASP A 10 -4.510 5.214 -3.016 1.00 0.00 O ATOM 0 H ASP A 10 -4.815 2.958 -2.925 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.555 2.183 -5.759 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.324 4.549 -6.194 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.734 4.340 -5.175 1.00 0.00 H new ATOM 162 N TRP A 11 -2.231 2.694 -3.581 1.00 0.00 N ATOM 163 CA TRP A 11 -0.797 2.690 -3.349 1.00 0.00 C ATOM 164 C TRP A 11 -0.303 1.255 -3.120 1.00 0.00 C ATOM 165 O TRP A 11 -1.107 0.351 -2.886 1.00 0.00 O ATOM 166 CB TRP A 11 -0.445 3.648 -2.183 1.00 0.00 C ATOM 167 CG TRP A 11 -0.773 3.177 -0.794 1.00 0.00 C ATOM 168 CD1 TRP A 11 -1.405 2.029 -0.423 1.00 0.00 C ATOM 169 CD2 TRP A 11 -0.473 3.876 0.422 1.00 0.00 C ATOM 170 NE1 TRP A 11 -1.514 1.973 0.940 1.00 0.00 N ATOM 171 CE2 TRP A 11 -0.940 3.089 1.485 1.00 0.00 C ATOM 172 CE3 TRP A 11 0.156 5.092 0.713 1.00 0.00 C ATOM 173 CZ2 TRP A 11 -0.807 3.476 2.816 1.00 0.00 C ATOM 174 CZ3 TRP A 11 0.291 5.473 2.031 1.00 0.00 C ATOM 175 CH2 TRP A 11 -0.184 4.665 3.068 1.00 0.00 C ATOM 0 H TRP A 11 -2.799 2.665 -2.734 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.276 3.063 -4.231 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.624 3.857 -2.227 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.962 4.593 -2.352 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.767 1.274 -1.105 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.954 1.218 1.467 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.529 5.721 -0.082 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.182 2.859 3.619 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.772 6.411 2.266 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.056 4.988 4.091 1.00 0.00 H new ATOM 186 N PRO A 12 1.013 1.015 -3.220 1.00 0.00 N ATOM 187 CA PRO A 12 1.589 -0.324 -3.059 1.00 0.00 C ATOM 188 C PRO A 12 1.716 -0.728 -1.592 1.00 0.00 C ATOM 189 O PRO A 12 1.265 -0.014 -0.703 1.00 0.00 O ATOM 190 CB PRO A 12 2.969 -0.170 -3.686 1.00 0.00 C ATOM 191 CG PRO A 12 3.332 1.247 -3.410 1.00 0.00 C ATOM 192 CD PRO A 12 2.050 2.025 -3.505 1.00 0.00 C ATOM 0 HA PRO A 12 0.972 -1.099 -3.514 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.688 -0.860 -3.244 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.947 -0.375 -4.756 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.780 1.350 -2.422 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.064 1.610 -4.131 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.022 2.843 -2.785 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.920 2.466 -4.493 1.00 0.00 H new ATOM 200 N CYS A 13 2.353 -1.860 -1.335 1.00 0.00 N ATOM 201 CA CYS A 13 2.529 -2.330 0.035 1.00 0.00 C ATOM 202 C CYS A 13 3.865 -1.859 0.618 1.00 0.00 C ATOM 203 O CYS A 13 4.302 -2.341 1.660 1.00 0.00 O ATOM 204 CB CYS A 13 2.438 -3.851 0.082 1.00 0.00 C ATOM 205 SG CYS A 13 3.715 -4.695 -0.904 1.00 0.00 S ATOM 0 H CYS A 13 2.755 -2.468 -2.049 1.00 0.00 H new ATOM 0 HA CYS A 13 1.731 -1.905 0.644 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.517 -4.178 1.119 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.455 -4.158 -0.275 1.00 0.00 H new ATOM 210 N TRP A 14 4.496 -0.898 -0.048 1.00 0.00 N ATOM 211 CA TRP A 14 5.807 -0.409 0.369 1.00 0.00 C ATOM 212 C TRP A 14 5.886 1.120 0.285 1.00 0.00 C ATOM 213 O TRP A 14 6.225 1.766 1.271 1.00 0.00 O ATOM 214 CB TRP A 14 6.909 -1.061 -0.479 1.00 0.00 C ATOM 215 CG TRP A 14 6.626 -1.040 -1.951 1.00 0.00 C ATOM 216 CD1 TRP A 14 5.895 -1.948 -2.651 1.00 0.00 C ATOM 217 CD2 TRP A 14 7.062 -0.059 -2.895 1.00 0.00 C ATOM 218 NE1 TRP A 14 5.846 -1.591 -3.974 1.00 0.00 N ATOM 219 CE2 TRP A 14 6.554 -0.431 -4.151 1.00 0.00 C ATOM 220 CE3 TRP A 14 7.828 1.101 -2.796 1.00 0.00 C ATOM 221 CZ2 TRP A 14 6.789 0.321 -5.299 1.00 0.00 C ATOM 222 CZ3 TRP A 14 8.059 1.848 -3.928 1.00 0.00 C ATOM 223 CH2 TRP A 14 7.539 1.457 -5.167 1.00 0.00 C ATOM 0 H TRP A 14 4.121 -0.441 -0.880 1.00 0.00 H new ATOM 0 HA TRP A 14 5.958 -0.687 1.412 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.852 -0.547 -0.292 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.040 -2.094 -0.157 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.422 -2.822 -2.227 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.361 -2.106 -4.708 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.235 1.409 -1.844 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.394 0.019 -6.258 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.650 2.749 -3.859 1.00 0.00 H new ATOM 0 HH2 TRP A 14 7.734 2.065 -6.038 1.00 0.00 H new ATOM 234 N TYR A 15 5.547 1.667 -0.895 1.00 0.00 N ATOM 235 CA TYR A 15 5.560 3.120 -1.173 1.00 0.00 C ATOM 236 C TYR A 15 6.725 3.837 -0.487 1.00 0.00 C ATOM 237 O TYR A 15 6.590 4.420 0.588 1.00 0.00 O ATOM 238 CB TYR A 15 4.213 3.774 -0.825 1.00 0.00 C ATOM 239 CG TYR A 15 3.658 3.370 0.517 1.00 0.00 C ATOM 240 CD1 TYR A 15 3.907 4.112 1.667 1.00 0.00 C ATOM 241 CD2 TYR A 15 2.899 2.224 0.631 1.00 0.00 C ATOM 242 CE1 TYR A 15 3.406 3.716 2.887 1.00 0.00 C ATOM 243 CE2 TYR A 15 2.397 1.821 1.840 1.00 0.00 C ATOM 244 CZ TYR A 15 2.653 2.566 2.969 1.00 0.00 C ATOM 245 OH TYR A 15 2.152 2.163 4.183 1.00 0.00 O ATOM 0 H TYR A 15 5.252 1.108 -1.695 1.00 0.00 H new ATOM 0 HA TYR A 15 5.714 3.230 -2.246 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.332 4.857 -0.845 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.488 3.519 -1.597 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.502 5.011 1.602 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.697 1.633 -0.250 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.602 4.303 3.772 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.802 0.922 1.907 1.00 0.00 H new ATOM 0 HH TYR A 15 1.193 2.362 4.224 1.00 0.00 H new ATOM 255 N ARG A 16 7.876 3.791 -1.128 1.00 0.00 N ATOM 256 CA ARG A 16 9.106 4.280 -0.521 1.00 0.00 C ATOM 257 C ARG A 16 9.821 5.230 -1.468 1.00 0.00 C ATOM 258 O ARG A 16 9.470 5.307 -2.647 1.00 0.00 O ATOM 259 CB ARG A 16 10.010 3.096 -0.173 1.00 0.00 C ATOM 260 CG ARG A 16 9.320 2.056 0.694 1.00 0.00 C ATOM 261 CD ARG A 16 10.091 0.742 0.720 1.00 0.00 C ATOM 262 NE ARG A 16 11.420 0.882 1.319 1.00 0.00 N ATOM 263 CZ ARG A 16 12.356 -0.067 1.282 1.00 0.00 C ATOM 264 NH1 ARG A 16 12.130 -1.202 0.635 1.00 0.00 N ATOM 265 NH2 ARG A 16 13.521 0.125 1.881 1.00 0.00 N ATOM 0 H ARG A 16 7.989 3.420 -2.071 1.00 0.00 H new ATOM 0 HA ARG A 16 8.863 4.824 0.391 1.00 0.00 H new ATOM 0 HB2 ARG A 16 10.352 2.624 -1.094 1.00 0.00 H new ATOM 0 HB3 ARG A 16 10.896 3.463 0.345 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.219 2.438 1.710 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.312 1.879 0.318 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.520 0.001 1.280 1.00 0.00 H new ATOM 0 HD3 ARG A 16 10.193 0.364 -0.297 1.00 0.00 H new ATOM 0 HE ARG A 16 11.643 1.757 1.793 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.238 -1.351 0.164 1.00 0.00 H new ATOM 0 HH12 ARG A 16 12.848 -1.926 0.609 1.00 0.00 H new ATOM 0 HH21 ARG A 16 13.704 1.000 2.372 1.00 0.00 H new ATOM 0 HH22 ARG A 16 14.236 -0.602 1.852 1.00 0.00 H new TER 279 ARG A 16