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 USER MOD Single : A 5 HIS : no HD1:sc= -0.0348 X(o=-0.035,f=-0.17) USER MOD Single : A 7 HIS : no HD1:sc= -0.171 X(o=-0.17,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -2.264 -1.128 -7.849 1.00 0.00 N ATOM 2 CA PRO A 1 -1.086 -1.939 -7.480 1.00 0.00 C ATOM 3 C PRO A 1 -1.512 -3.163 -6.689 1.00 0.00 C ATOM 4 O PRO A 1 -2.685 -3.308 -6.346 1.00 0.00 O ATOM 5 CB PRO A 1 -0.136 -1.084 -6.663 1.00 0.00 C ATOM 6 CG PRO A 1 -0.683 0.290 -6.822 1.00 0.00 C ATOM 7 CD PRO A 1 -2.161 0.126 -7.080 1.00 0.00 C ATOM 0 H2 PRO A 1 -3.129 -1.621 -7.627 1.00 0.00 H new ATOM 0 H3 PRO A 1 -2.277 -0.940 -8.851 1.00 0.00 H new ATOM 0 HA PRO A 1 -0.582 -2.281 -8.384 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -0.118 -1.391 -5.617 1.00 0.00 H new ATOM 0 HB3 PRO A 1 0.887 -1.154 -7.033 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -0.508 0.885 -5.926 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -0.198 0.809 -7.649 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -2.723 0.067 -6.148 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -2.562 0.970 -7.641 1.00 0.00 H new ATOM 17 N SER A 2 -0.563 -4.046 -6.412 1.00 0.00 N ATOM 18 CA SER A 2 -0.845 -5.253 -5.654 1.00 0.00 C ATOM 19 C SER A 2 -1.094 -4.924 -4.184 1.00 0.00 C ATOM 20 O SER A 2 -0.160 -4.672 -3.422 1.00 0.00 O ATOM 21 CB SER A 2 0.313 -6.244 -5.791 1.00 0.00 C ATOM 22 OG SER A 2 0.555 -6.561 -7.153 1.00 0.00 O ATOM 0 H SER A 2 0.410 -3.947 -6.702 1.00 0.00 H new ATOM 0 HA SER A 2 -1.749 -5.710 -6.057 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.214 -5.819 -5.348 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.084 -7.155 -5.237 1.00 0.00 H new ATOM 0 HG SER A 2 1.300 -7.194 -7.214 1.00 0.00 H new ATOM 28 N ILE A 3 -2.358 -4.906 -3.795 1.00 0.00 N ATOM 29 CA ILE A 3 -2.722 -4.633 -2.420 1.00 0.00 C ATOM 30 C ILE A 3 -2.443 -5.846 -1.551 1.00 0.00 C ATOM 31 O ILE A 3 -3.232 -6.789 -1.511 1.00 0.00 O ATOM 32 CB ILE A 3 -4.206 -4.259 -2.283 1.00 0.00 C ATOM 33 CG1 ILE A 3 -4.563 -3.146 -3.263 1.00 0.00 C ATOM 34 CG2 ILE A 3 -4.514 -3.830 -0.856 1.00 0.00 C ATOM 35 CD1 ILE A 3 -6.043 -2.840 -3.320 1.00 0.00 C ATOM 0 H ILE A 3 -3.149 -5.078 -4.416 1.00 0.00 H new ATOM 0 HA ILE A 3 -2.118 -3.787 -2.093 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.810 -5.135 -2.518 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.024 -2.241 -2.984 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.220 -3.427 -4.259 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.569 -3.568 -0.774 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.290 -4.650 -0.173 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.904 -2.965 -0.597 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -6.222 -2.039 -4.037 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -6.587 -3.732 -3.629 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.388 -2.528 -2.334 1.00 0.00 H new HETATM 47 N HCS A 4 -1.302 -5.832 -0.887 1.00 0.00 N HETATM 48 CA HCS A 4 -0.949 -6.907 0.024 1.00 0.00 C HETATM 49 CB HCS A 4 0.520 -6.801 0.454 1.00 0.00 C HETATM 50 CG HCS A 4 1.500 -6.748 -0.711 1.00 0.00 C HETATM 51 SD HCS A 4 3.254 -6.791 -0.221 1.00 0.00 S HETATM 52 C HCS A 4 -1.864 -6.859 1.241 1.00 0.00 C HETATM 53 O HCS A 4 -2.586 -7.811 1.534 1.00 0.00 O HETATM 0 HG3 HCS A 4 1.300 -7.588 -1.376 1.00 0.00 H new HETATM 0 HG2 HCS A 4 1.317 -5.838 -1.283 1.00 0.00 H new HETATM 0 HCA HCS A 4 -1.078 -7.860 -0.489 1.00 0.00 H new HETATM 0 HB3 HCS A 4 0.647 -5.907 1.064 1.00 0.00 H new HETATM 0 HB2 HCS A 4 0.766 -7.655 1.085 1.00 0.00 H new HETATM 0 H HCS A 4 -0.603 -5.139 -1.154 1.00 0.00 H new ATOM 60 N HIS A 5 -1.841 -5.718 1.921 1.00 0.00 N ATOM 61 CA HIS A 5 -2.669 -5.473 3.103 1.00 0.00 C ATOM 62 C HIS A 5 -2.402 -4.062 3.600 1.00 0.00 C ATOM 63 O HIS A 5 -2.164 -3.820 4.780 1.00 0.00 O ATOM 64 CB HIS A 5 -2.415 -6.515 4.209 1.00 0.00 C ATOM 65 CG HIS A 5 -1.003 -6.599 4.712 1.00 0.00 C ATOM 66 ND1 HIS A 5 -0.599 -6.091 5.926 1.00 0.00 N ATOM 67 CD2 HIS A 5 0.089 -7.171 4.166 1.00 0.00 C ATOM 68 CE1 HIS A 5 0.683 -6.346 6.102 1.00 0.00 C ATOM 69 NE2 HIS A 5 1.126 -7.002 5.047 1.00 0.00 N ATOM 0 H HIS A 5 -1.244 -4.930 1.668 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.719 -5.571 2.828 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -3.069 -6.290 5.052 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -2.706 -7.496 3.833 1.00 0.00 H new ATOM 0 HD2 HIS A 5 0.138 -7.671 3.210 1.00 0.00 H new ATOM 0 HE1 HIS A 5 1.270 -6.065 6.964 1.00 0.00 H new ATOM 0 HE2 HIS A 5 2.082 -7.330 4.909 1.00 0.00 H new ATOM 78 N VAL A 6 -2.463 -3.132 2.664 1.00 0.00 N ATOM 79 CA VAL A 6 -2.056 -1.758 2.918 1.00 0.00 C ATOM 80 C VAL A 6 -3.272 -0.872 3.197 1.00 0.00 C ATOM 81 O VAL A 6 -4.413 -1.323 3.100 1.00 0.00 O ATOM 82 CB VAL A 6 -1.268 -1.166 1.724 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.022 -0.442 2.208 1.00 0.00 C ATOM 84 CG2 VAL A 6 -0.896 -2.235 0.708 1.00 0.00 C ATOM 0 H VAL A 6 -2.793 -3.303 1.714 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.407 -1.778 3.794 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.922 -0.449 1.228 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.517 -0.034 1.353 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.309 0.369 2.877 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.621 -1.142 2.742 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.344 -1.779 -0.114 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.274 -2.992 1.187 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.802 -2.701 0.322 1.00 0.00 H new ATOM 94 N HIS A 7 -3.017 0.384 3.554 1.00 0.00 N ATOM 95 CA HIS A 7 -4.081 1.364 3.769 1.00 0.00 C ATOM 96 C HIS A 7 -4.800 1.682 2.457 1.00 0.00 C ATOM 97 O HIS A 7 -5.955 1.304 2.272 1.00 0.00 O ATOM 98 CB HIS A 7 -3.505 2.649 4.388 1.00 0.00 C ATOM 99 CG HIS A 7 -4.489 3.774 4.520 1.00 0.00 C ATOM 100 ND1 HIS A 7 -5.452 3.833 5.503 1.00 0.00 N ATOM 101 CD2 HIS A 7 -4.641 4.897 3.781 1.00 0.00 C ATOM 102 CE1 HIS A 7 -6.154 4.944 5.361 1.00 0.00 C ATOM 103 NE2 HIS A 7 -5.679 5.606 4.323 1.00 0.00 N ATOM 0 H HIS A 7 -2.076 0.750 3.702 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.806 0.936 4.461 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.107 2.414 5.375 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.667 2.986 3.778 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.052 5.182 2.922 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.976 5.257 5.988 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.029 6.501 3.980 1.00 0.00 H new ATOM 112 N ARG A 8 -4.115 2.374 1.545 1.00 0.00 N ATOM 113 CA ARG A 8 -4.718 2.755 0.274 1.00 0.00 C ATOM 114 C ARG A 8 -4.824 1.554 -0.645 1.00 0.00 C ATOM 115 O ARG A 8 -4.061 0.598 -0.524 1.00 0.00 O ATOM 116 CB ARG A 8 -3.889 3.818 -0.450 1.00 0.00 C ATOM 117 CG ARG A 8 -3.511 5.019 0.387 1.00 0.00 C ATOM 118 CD ARG A 8 -2.912 6.105 -0.484 1.00 0.00 C ATOM 119 NE ARG A 8 -2.680 7.348 0.247 1.00 0.00 N ATOM 120 CZ ARG A 8 -2.180 8.457 -0.304 1.00 0.00 C ATOM 121 NH1 ARG A 8 -1.863 8.485 -1.594 1.00 0.00 N ATOM 122 NH2 ARG A 8 -2.006 9.543 0.435 1.00 0.00 N ATOM 0 H ARG A 8 -3.149 2.679 1.665 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.705 3.155 0.505 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.976 3.353 -0.822 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.449 4.163 -1.319 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.392 5.402 0.902 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.796 4.724 1.155 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.969 5.752 -0.901 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.579 6.301 -1.324 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.914 7.370 1.239 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.001 7.655 -2.171 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.482 9.336 -2.007 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.254 9.532 1.424 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.624 10.390 0.015 1.00 0.00 H new ATOM 136 N PRO A 9 -5.769 1.595 -1.587 1.00 0.00 N ATOM 137 CA PRO A 9 -5.863 0.613 -2.647 1.00 0.00 C ATOM 138 C PRO A 9 -5.112 1.075 -3.897 1.00 0.00 C ATOM 139 O PRO A 9 -4.942 0.324 -4.856 1.00 0.00 O ATOM 140 CB PRO A 9 -7.366 0.551 -2.904 1.00 0.00 C ATOM 141 CG PRO A 9 -7.880 1.918 -2.569 1.00 0.00 C ATOM 142 CD PRO A 9 -6.847 2.590 -1.685 1.00 0.00 C ATOM 0 HA PRO A 9 -5.423 -0.350 -2.387 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.577 0.295 -3.942 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.840 -0.210 -2.285 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.044 2.499 -3.477 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.839 1.852 -2.055 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.492 3.523 -2.123 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.257 2.834 -0.705 1.00 0.00 H new ATOM 150 N ASP A 10 -4.664 2.326 -3.859 1.00 0.00 N ATOM 151 CA ASP A 10 -4.003 2.960 -4.991 1.00 0.00 C ATOM 152 C ASP A 10 -2.489 2.887 -4.863 1.00 0.00 C ATOM 153 O ASP A 10 -1.766 3.191 -5.813 1.00 0.00 O ATOM 154 CB ASP A 10 -4.415 4.431 -5.090 1.00 0.00 C ATOM 155 CG ASP A 10 -5.890 4.617 -5.371 1.00 0.00 C ATOM 156 OD1 ASP A 10 -6.251 4.829 -6.545 1.00 0.00 O ATOM 157 OD2 ASP A 10 -6.689 4.561 -4.413 1.00 0.00 O ATOM 0 H ASP A 10 -4.750 2.928 -3.040 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.310 2.422 -5.888 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.162 4.936 -4.158 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.837 4.911 -5.880 1.00 0.00 H new ATOM 162 N TRP A 11 -2.005 2.511 -3.689 1.00 0.00 N ATOM 163 CA TRP A 11 -0.572 2.434 -3.471 1.00 0.00 C ATOM 164 C TRP A 11 -0.150 0.993 -3.170 1.00 0.00 C ATOM 165 O TRP A 11 -0.993 0.148 -2.864 1.00 0.00 O ATOM 166 CB TRP A 11 -0.156 3.424 -2.363 1.00 0.00 C ATOM 167 CG TRP A 11 -0.492 3.048 -0.956 1.00 0.00 C ATOM 168 CD1 TRP A 11 -1.162 1.953 -0.502 1.00 0.00 C ATOM 169 CD2 TRP A 11 -0.153 3.816 0.198 1.00 0.00 C ATOM 170 NE1 TRP A 11 -1.260 1.998 0.858 1.00 0.00 N ATOM 171 CE2 TRP A 11 -0.643 3.131 1.316 1.00 0.00 C ATOM 172 CE3 TRP A 11 0.525 5.023 0.383 1.00 0.00 C ATOM 173 CZ2 TRP A 11 -0.477 3.613 2.610 1.00 0.00 C ATOM 174 CZ3 TRP A 11 0.691 5.501 1.665 1.00 0.00 C ATOM 175 CH2 TRP A 11 0.192 4.796 2.765 1.00 0.00 C ATOM 0 H TRP A 11 -2.576 2.258 -2.883 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.046 2.727 -4.380 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.922 3.570 -2.426 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.621 4.386 -2.577 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.557 1.165 -1.126 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.720 1.299 1.441 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.912 5.572 -0.463 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.862 3.073 3.462 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.214 6.433 1.822 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.338 5.194 3.758 1.00 0.00 H new ATOM 186 N PRO A 12 1.150 0.685 -3.294 1.00 0.00 N ATOM 187 CA PRO A 12 1.675 -0.658 -3.032 1.00 0.00 C ATOM 188 C PRO A 12 1.827 -0.941 -1.542 1.00 0.00 C ATOM 189 O PRO A 12 1.361 -0.169 -0.708 1.00 0.00 O ATOM 190 CB PRO A 12 3.044 -0.614 -3.693 1.00 0.00 C ATOM 191 CG PRO A 12 3.465 0.804 -3.568 1.00 0.00 C ATOM 192 CD PRO A 12 2.211 1.617 -3.707 1.00 0.00 C ATOM 0 HA PRO A 12 1.015 -1.440 -3.407 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.747 -1.283 -3.197 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.992 -0.923 -4.737 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.944 0.986 -2.606 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.189 1.066 -4.340 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.235 2.504 -3.074 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.067 1.961 -4.731 1.00 0.00 H new ATOM 200 N CYS A 13 2.501 -2.035 -1.210 1.00 0.00 N ATOM 201 CA CYS A 13 2.722 -2.392 0.187 1.00 0.00 C ATOM 202 C CYS A 13 4.079 -1.890 0.670 1.00 0.00 C ATOM 203 O CYS A 13 4.539 -2.239 1.758 1.00 0.00 O ATOM 204 CB CYS A 13 2.612 -3.903 0.382 1.00 0.00 C ATOM 205 SG CYS A 13 3.866 -4.878 -0.507 1.00 0.00 S ATOM 0 H CYS A 13 2.902 -2.687 -1.884 1.00 0.00 H new ATOM 0 HA CYS A 13 1.948 -1.909 0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.687 -4.125 1.447 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.623 -4.226 0.058 1.00 0.00 H new ATOM 210 N TRP A 14 4.701 -1.041 -0.135 1.00 0.00 N ATOM 211 CA TRP A 14 6.034 -0.536 0.161 1.00 0.00 C ATOM 212 C TRP A 14 6.115 0.971 -0.081 1.00 0.00 C ATOM 213 O TRP A 14 6.485 1.715 0.819 1.00 0.00 O ATOM 214 CB TRP A 14 7.077 -1.299 -0.670 1.00 0.00 C ATOM 215 CG TRP A 14 6.718 -1.441 -2.118 1.00 0.00 C ATOM 216 CD1 TRP A 14 5.962 -2.428 -2.670 1.00 0.00 C ATOM 217 CD2 TRP A 14 7.090 -0.568 -3.194 1.00 0.00 C ATOM 218 NE1 TRP A 14 5.837 -2.227 -4.022 1.00 0.00 N ATOM 219 CE2 TRP A 14 6.518 -1.088 -4.368 1.00 0.00 C ATOM 220 CE3 TRP A 14 7.844 0.601 -3.275 1.00 0.00 C ATOM 221 CZ2 TRP A 14 6.676 -0.474 -5.607 1.00 0.00 C ATOM 222 CZ3 TRP A 14 7.999 1.212 -4.502 1.00 0.00 C ATOM 223 CH2 TRP A 14 7.416 0.675 -5.655 1.00 0.00 C ATOM 0 H TRP A 14 4.301 -0.686 -1.003 1.00 0.00 H new ATOM 0 HA TRP A 14 6.249 -0.703 1.217 1.00 0.00 H new ATOM 0 HB2 TRP A 14 8.035 -0.785 -0.593 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.213 -2.292 -0.241 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.524 -3.250 -2.124 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.321 -2.828 -4.665 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.300 1.022 -2.391 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.230 -0.890 -6.498 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.580 2.120 -4.574 1.00 0.00 H new ATOM 0 HH2 TRP A 14 7.553 1.178 -6.601 1.00 0.00 H new ATOM 234 N TYR A 15 5.702 1.394 -1.289 1.00 0.00 N ATOM 235 CA TYR A 15 5.708 2.803 -1.745 1.00 0.00 C ATOM 236 C TYR A 15 7.007 3.551 -1.413 1.00 0.00 C ATOM 237 O TYR A 15 7.851 3.722 -2.294 1.00 0.00 O ATOM 238 CB TYR A 15 4.452 3.587 -1.287 1.00 0.00 C ATOM 239 CG TYR A 15 3.958 3.262 0.107 1.00 0.00 C ATOM 240 CD1 TYR A 15 3.220 2.113 0.332 1.00 0.00 C ATOM 241 CD2 TYR A 15 4.230 4.089 1.191 1.00 0.00 C ATOM 242 CE1 TYR A 15 2.772 1.787 1.589 1.00 0.00 C ATOM 243 CE2 TYR A 15 3.783 3.773 2.456 1.00 0.00 C ATOM 244 CZ TYR A 15 3.058 2.620 2.653 1.00 0.00 C ATOM 245 OH TYR A 15 2.615 2.302 3.914 1.00 0.00 O ATOM 0 H TYR A 15 5.345 0.752 -1.996 1.00 0.00 H new ATOM 0 HA TYR A 15 5.666 2.748 -2.833 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.672 4.653 -1.337 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.646 3.394 -1.994 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.992 1.460 -0.497 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.801 4.993 1.039 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.199 0.885 1.744 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.000 4.427 3.288 1.00 0.00 H new ATOM 0 HH TYR A 15 2.903 2.993 4.546 1.00 0.00 H new ATOM 255 N ARG A 16 7.174 3.975 -0.163 1.00 0.00 N ATOM 256 CA ARG A 16 8.368 4.708 0.258 1.00 0.00 C ATOM 257 C ARG A 16 8.485 6.034 -0.488 1.00 0.00 C ATOM 258 O ARG A 16 7.481 6.718 -0.716 1.00 0.00 O ATOM 259 CB ARG A 16 9.622 3.856 0.034 1.00 0.00 C ATOM 260 CG ARG A 16 9.695 2.622 0.925 1.00 0.00 C ATOM 261 CD ARG A 16 10.172 1.398 0.154 1.00 0.00 C ATOM 262 NE ARG A 16 11.419 1.646 -0.565 1.00 0.00 N ATOM 263 CZ ARG A 16 12.012 0.760 -1.361 1.00 0.00 C ATOM 264 NH1 ARG A 16 11.509 -0.462 -1.509 1.00 0.00 N ATOM 265 NH2 ARG A 16 13.119 1.098 -2.005 1.00 0.00 N ATOM 0 H ARG A 16 6.493 3.823 0.581 1.00 0.00 H new ATOM 0 HA ARG A 16 8.277 4.925 1.322 1.00 0.00 H new ATOM 0 HB2 ARG A 16 9.655 3.542 -1.009 1.00 0.00 H new ATOM 0 HB3 ARG A 16 10.504 4.472 0.209 1.00 0.00 H new ATOM 0 HG2 ARG A 16 10.372 2.814 1.758 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.712 2.423 1.352 1.00 0.00 H new ATOM 0 HD2 ARG A 16 10.313 0.568 0.846 1.00 0.00 H new ATOM 0 HD3 ARG A 16 9.401 1.095 -0.554 1.00 0.00 H new ATOM 0 HE ARG A 16 11.864 2.557 -0.449 1.00 0.00 H new ATOM 0 HH11 ARG A 16 10.660 -0.728 -1.010 1.00 0.00 H new ATOM 0 HH12 ARG A 16 11.972 -1.133 -2.122 1.00 0.00 H new ATOM 0 HH21 ARG A 16 13.511 2.032 -1.889 1.00 0.00 H new ATOM 0 HH22 ARG A 16 13.579 0.424 -2.617 1.00 0.00 H new TER 279 ARG A 16