USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 176 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+ 171:sc= -0.491 (180deg=-0.903) USER MOD Single : A 1 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.365) USER MOD Single : A 3 TYR OH : rot 180:sc= -0.634 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= -1.14 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.032 -8.348 6.356 1.00 0.00 N ATOM 2 CA LYS A 1 -6.401 -7.317 5.350 1.00 0.00 C ATOM 3 C LYS A 1 -5.160 -6.638 4.775 1.00 0.00 C ATOM 4 O LYS A 1 -4.419 -5.965 5.490 1.00 0.00 O ATOM 5 CB LYS A 1 -7.316 -6.275 6.010 1.00 0.00 C ATOM 6 CG LYS A 1 -7.096 -6.109 7.508 1.00 0.00 C ATOM 7 CD LYS A 1 -5.781 -5.406 7.803 1.00 0.00 C ATOM 8 CE LYS A 1 -5.864 -4.581 9.078 1.00 0.00 C ATOM 9 NZ LYS A 1 -6.530 -5.327 10.182 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.889 -8.684 6.839 1.00 0.00 H new ATOM 0 H2 LYS A 1 -5.567 -9.147 5.880 1.00 0.00 H new ATOM 0 H3 LYS A 1 -5.381 -7.935 7.054 1.00 0.00 H new ATOM 0 HA LYS A 1 -6.926 -7.802 4.527 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.162 -5.312 5.523 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.354 -6.558 5.836 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.919 -5.538 7.937 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.103 -7.087 7.988 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -4.985 -6.145 7.898 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.517 -4.759 6.966 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -4.860 -4.292 9.389 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.413 -3.661 8.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.263 -4.907 11.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.562 -5.272 10.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.231 -6.323 10.158 1.00 0.00 H new ATOM 25 N TRP A 2 -4.942 -6.824 3.477 1.00 0.00 N ATOM 26 CA TRP A 2 -3.809 -6.245 2.795 1.00 0.00 C ATOM 27 C TRP A 2 -4.263 -5.146 1.837 1.00 0.00 C ATOM 28 O TRP A 2 -3.449 -4.422 1.268 1.00 0.00 O ATOM 29 CB TRP A 2 -3.078 -7.348 2.034 1.00 0.00 C ATOM 30 CG TRP A 2 -3.482 -7.408 0.600 1.00 0.00 C ATOM 31 CD1 TRP A 2 -4.438 -8.194 0.029 1.00 0.00 C ATOM 32 CD2 TRP A 2 -2.944 -6.609 -0.437 1.00 0.00 C ATOM 33 NE1 TRP A 2 -4.517 -7.926 -1.317 1.00 0.00 N ATOM 34 CE2 TRP A 2 -3.596 -6.958 -1.628 1.00 0.00 C ATOM 35 CE3 TRP A 2 -1.962 -5.634 -0.457 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -3.287 -6.355 -2.845 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -1.648 -5.029 -1.660 1.00 0.00 C ATOM 38 CH2 TRP A 2 -2.308 -5.395 -2.843 1.00 0.00 C ATOM 0 H TRP A 2 -5.550 -7.381 2.876 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.136 -5.794 3.524 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.003 -7.181 2.100 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -3.281 -8.309 2.507 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.042 -8.918 0.555 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.155 -8.373 -1.976 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.450 -5.351 0.451 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.799 -6.633 -3.755 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.885 -4.265 -1.690 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.040 -4.911 -3.770 1.00 0.00 H new ATOM 49 N TYR A 3 -5.572 -5.035 1.681 1.00 0.00 N ATOM 50 CA TYR A 3 -6.186 -4.038 0.815 1.00 0.00 C ATOM 51 C TYR A 3 -5.428 -3.842 -0.506 1.00 0.00 C ATOM 52 O TYR A 3 -5.577 -4.643 -1.430 1.00 0.00 O ATOM 53 CB TYR A 3 -6.345 -2.713 1.574 1.00 0.00 C ATOM 54 CG TYR A 3 -5.401 -2.599 2.747 1.00 0.00 C ATOM 55 CD1 TYR A 3 -4.067 -2.265 2.560 1.00 0.00 C ATOM 56 CD2 TYR A 3 -5.837 -2.870 4.034 1.00 0.00 C ATOM 57 CE1 TYR A 3 -3.194 -2.202 3.623 1.00 0.00 C ATOM 58 CE2 TYR A 3 -4.971 -2.803 5.106 1.00 0.00 C ATOM 59 CZ TYR A 3 -3.649 -2.470 4.897 1.00 0.00 C ATOM 60 OH TYR A 3 -2.782 -2.409 5.963 1.00 0.00 O ATOM 0 H TYR A 3 -6.245 -5.638 2.155 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.172 -4.410 0.537 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -6.170 -1.883 0.889 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.372 -2.623 1.929 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -3.708 -2.051 1.564 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.870 -3.138 4.200 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -2.158 -1.944 3.460 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -5.327 -3.010 6.104 1.00 0.00 H new ATOM 0 HH TYR A 3 -3.263 -2.624 6.789 1.00 0.00 H new ATOM 70 N PHE A 4 -4.649 -2.762 -0.617 1.00 0.00 N ATOM 71 CA PHE A 4 -3.927 -2.468 -1.853 1.00 0.00 C ATOM 72 C PHE A 4 -3.194 -1.122 -1.734 1.00 0.00 C ATOM 73 O PHE A 4 -2.355 -0.945 -0.851 1.00 0.00 O ATOM 74 CB PHE A 4 -4.934 -2.449 -3.008 1.00 0.00 C ATOM 75 CG PHE A 4 -6.230 -1.779 -2.628 1.00 0.00 C ATOM 76 CD1 PHE A 4 -6.225 -0.584 -1.922 1.00 0.00 C ATOM 77 CD2 PHE A 4 -7.449 -2.347 -2.958 1.00 0.00 C ATOM 78 CE1 PHE A 4 -7.395 0.032 -1.557 1.00 0.00 C ATOM 79 CE2 PHE A 4 -8.633 -1.734 -2.592 1.00 0.00 C ATOM 80 CZ PHE A 4 -8.607 -0.542 -1.890 1.00 0.00 C ATOM 0 H PHE A 4 -4.504 -2.083 0.130 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.175 -3.234 -2.042 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -4.496 -1.930 -3.860 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -5.136 -3.471 -3.327 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.282 -0.131 -1.655 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -7.475 -3.277 -3.506 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -7.369 0.963 -1.011 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -9.578 -2.186 -2.854 1.00 0.00 H new ATOM 0 HZ PHE A 4 -9.531 -0.062 -1.603 1.00 0.00 H new ATOM 90 N ARG A 5 -3.538 -0.162 -2.602 1.00 0.00 N ATOM 91 CA ARG A 5 -2.936 1.166 -2.560 1.00 0.00 C ATOM 92 C ARG A 5 -3.158 1.793 -1.192 1.00 0.00 C ATOM 93 O ARG A 5 -2.235 1.910 -0.387 1.00 0.00 O ATOM 94 CB ARG A 5 -3.536 2.075 -3.643 1.00 0.00 C ATOM 95 CG ARG A 5 -4.113 1.330 -4.837 1.00 0.00 C ATOM 96 CD ARG A 5 -4.202 2.224 -6.062 1.00 0.00 C ATOM 97 NE ARG A 5 -5.429 3.017 -6.074 1.00 0.00 N ATOM 98 CZ ARG A 5 -5.927 3.597 -7.164 1.00 0.00 C ATOM 99 NH1 ARG A 5 -5.303 3.481 -8.329 1.00 0.00 N ATOM 100 NH2 ARG A 5 -7.051 4.296 -7.087 1.00 0.00 N ATOM 0 H ARG A 5 -4.231 -0.286 -3.340 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.867 1.061 -2.746 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.322 2.684 -3.195 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.764 2.759 -3.995 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.491 0.464 -5.062 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.105 0.953 -4.587 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.340 2.890 -6.088 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.158 1.611 -6.962 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.934 3.133 -5.195 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.437 2.945 -8.393 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.689 3.927 -9.161 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.533 4.389 -6.193 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.433 4.741 -7.922 1.00 0.00 H new ATOM 114 N VAL A 6 -4.404 2.171 -0.933 1.00 0.00 N ATOM 115 CA VAL A 6 -4.783 2.765 0.342 1.00 0.00 C ATOM 116 C VAL A 6 -3.849 3.896 0.738 1.00 0.00 C ATOM 117 O VAL A 6 -3.730 4.233 1.915 1.00 0.00 O ATOM 118 CB VAL A 6 -4.694 1.716 1.436 1.00 0.00 C ATOM 119 CG1 VAL A 6 -5.273 2.231 2.746 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.365 0.421 1.012 1.00 0.00 C ATOM 0 H VAL A 6 -5.174 2.075 -1.595 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.796 3.150 0.227 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.638 1.504 1.603 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.194 1.456 3.508 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.719 3.113 3.067 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.321 2.493 2.602 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.285 -0.311 1.816 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.417 0.610 0.797 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.876 0.033 0.119 1.00 0.00 H new ATOM 130 N TYR A 7 -3.160 4.451 -0.233 1.00 0.00 N ATOM 131 CA TYR A 7 -2.213 5.503 0.039 1.00 0.00 C ATOM 132 C TYR A 7 -2.877 6.869 0.028 1.00 0.00 C ATOM 133 O TYR A 7 -2.417 7.795 0.690 1.00 0.00 O ATOM 134 CB TYR A 7 -1.079 5.393 -0.962 1.00 0.00 C ATOM 135 CG TYR A 7 -1.271 6.180 -2.249 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.523 6.289 -2.853 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.191 6.810 -2.865 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.688 7.001 -4.027 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.354 7.523 -4.037 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.603 7.615 -4.613 1.00 0.00 C ATOM 141 OH TYR A 7 -1.767 8.324 -5.782 1.00 0.00 O ATOM 0 H TYR A 7 -3.239 4.191 -1.216 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.806 5.389 1.044 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.159 5.730 -0.483 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.940 4.342 -1.215 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.377 5.810 -2.397 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.790 6.740 -2.419 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.664 7.075 -4.483 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.494 8.006 -4.500 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.905 8.695 -6.063 1.00 0.00 H new ATOM 151 N TYR A 8 -3.990 6.963 -0.690 1.00 0.00 N ATOM 152 CA TYR A 8 -4.780 8.184 -0.767 1.00 0.00 C ATOM 153 C TYR A 8 -3.958 9.444 -0.504 1.00 0.00 C ATOM 154 O TYR A 8 -4.325 10.256 0.341 1.00 0.00 O ATOM 155 CB TYR A 8 -5.891 8.058 0.256 1.00 0.00 C ATOM 156 CG TYR A 8 -5.395 7.538 1.591 1.00 0.00 C ATOM 157 CD1 TYR A 8 -4.433 8.231 2.325 1.00 0.00 C ATOM 158 CD2 TYR A 8 -5.874 6.341 2.112 1.00 0.00 C ATOM 159 CE1 TYR A 8 -3.967 7.750 3.528 1.00 0.00 C ATOM 160 CE2 TYR A 8 -5.413 5.853 3.321 1.00 0.00 C ATOM 161 CZ TYR A 8 -4.458 6.560 4.023 1.00 0.00 C ATOM 162 OH TYR A 8 -3.995 6.077 5.226 1.00 0.00 O ATOM 0 H TYR A 8 -4.371 6.191 -1.237 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.171 8.293 -1.779 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.360 9.031 0.400 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.660 7.388 -0.128 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.046 9.164 1.942 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.618 5.783 1.563 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.221 8.302 4.081 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.798 4.924 3.714 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.443 5.230 5.432 1.00 0.00 H new ATOM 172 N ARG A 9 -2.851 9.596 -1.234 1.00 0.00 N ATOM 173 CA ARG A 9 -1.955 10.744 -1.095 1.00 0.00 C ATOM 174 C ARG A 9 -0.841 10.451 -0.091 1.00 0.00 C ATOM 175 O ARG A 9 -0.250 11.364 0.486 1.00 0.00 O ATOM 176 CB ARG A 9 -2.737 11.999 -0.688 1.00 0.00 C ATOM 177 CG ARG A 9 -2.774 12.263 0.816 1.00 0.00 C ATOM 178 CD ARG A 9 -4.071 12.941 1.235 1.00 0.00 C ATOM 179 NE ARG A 9 -4.476 13.986 0.297 1.00 0.00 N ATOM 180 CZ ARG A 9 -5.708 14.489 0.237 1.00 0.00 C ATOM 181 NH1 ARG A 9 -6.655 14.047 1.054 1.00 0.00 N ATOM 182 NH2 ARG A 9 -5.991 15.438 -0.645 1.00 0.00 N ATOM 0 H ARG A 9 -2.551 8.924 -1.940 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.494 10.929 -2.065 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.296 12.863 -1.185 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.760 11.909 -1.053 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.665 11.321 1.354 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.928 12.890 1.097 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.862 12.195 1.308 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.948 13.374 2.228 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.775 14.351 -0.348 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.442 13.317 1.734 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.596 14.437 1.002 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.266 15.781 -1.275 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.934 15.825 -0.693 1.00 0.00 H new ATOM 196 N GLY A 10 -0.557 9.170 0.102 1.00 0.00 N ATOM 197 CA GLY A 10 0.482 8.768 1.023 1.00 0.00 C ATOM 198 C GLY A 10 1.737 8.340 0.295 1.00 0.00 C ATOM 199 O GLY A 10 2.526 9.180 -0.137 1.00 0.00 O ATOM 0 H GLY A 10 -1.032 8.399 -0.367 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.714 9.595 1.694 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.122 7.947 1.642 1.00 0.00 H new ATOM 203 N ILE A 11 1.915 7.032 0.141 1.00 0.00 N ATOM 204 CA ILE A 11 3.077 6.500 -0.558 1.00 0.00 C ATOM 205 C ILE A 11 3.006 4.966 -0.692 1.00 0.00 C ATOM 206 O ILE A 11 3.939 4.249 -0.352 1.00 0.00 O ATOM 207 CB ILE A 11 4.404 6.977 0.107 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.555 6.948 -0.902 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.764 6.187 1.357 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.520 5.752 -1.817 1.00 0.00 C ATOM 0 H ILE A 11 1.270 6.323 0.490 1.00 0.00 H new ATOM 0 HA ILE A 11 3.068 6.901 -1.572 1.00 0.00 H new ATOM 0 HB ILE A 11 4.237 8.005 0.429 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.524 7.857 -1.503 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.502 6.955 -0.362 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.697 6.568 1.772 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.969 6.292 2.095 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.884 5.134 1.100 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.364 5.796 -2.505 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.582 4.839 -1.225 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.589 5.755 -2.384 1.00 0.00 H new ATOM 222 N TYR A 12 1.889 4.498 -1.247 1.00 0.00 N ATOM 223 CA TYR A 12 1.627 3.079 -1.508 1.00 0.00 C ATOM 224 C TYR A 12 2.028 2.147 -0.381 1.00 0.00 C ATOM 225 O TYR A 12 1.169 1.515 0.235 1.00 0.00 O ATOM 226 CB TYR A 12 2.292 2.675 -2.816 1.00 0.00 C ATOM 227 CG TYR A 12 1.631 3.286 -4.029 1.00 0.00 C ATOM 228 CD1 TYR A 12 0.247 3.379 -4.113 1.00 0.00 C ATOM 229 CD2 TYR A 12 2.385 3.782 -5.084 1.00 0.00 C ATOM 230 CE1 TYR A 12 -0.366 3.946 -5.210 1.00 0.00 C ATOM 231 CE2 TYR A 12 1.780 4.349 -6.189 1.00 0.00 C ATOM 232 CZ TYR A 12 0.403 4.430 -6.248 1.00 0.00 C ATOM 233 OH TYR A 12 -0.204 4.996 -7.345 1.00 0.00 O ATOM 0 H TYR A 12 1.123 5.106 -1.535 1.00 0.00 H new ATOM 0 HA TYR A 12 0.545 2.971 -1.584 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.340 2.974 -2.791 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.272 1.589 -2.907 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.360 3.000 -3.304 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.463 3.724 -5.040 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.443 4.011 -5.257 1.00 0.00 H new ATOM 0 HE2 TYR A 12 2.381 4.727 -7.003 1.00 0.00 H new ATOM 0 HH TYR A 12 0.480 5.287 -7.984 1.00 0.00 H new ATOM 243 N TYR A 13 3.315 2.054 -0.117 1.00 0.00 N ATOM 244 CA TYR A 13 3.840 1.200 0.944 1.00 0.00 C ATOM 245 C TYR A 13 4.083 -0.217 0.438 1.00 0.00 C ATOM 246 O TYR A 13 3.648 -0.578 -0.657 1.00 0.00 O ATOM 247 CB TYR A 13 2.916 1.172 2.180 1.00 0.00 C ATOM 248 CG TYR A 13 2.204 2.481 2.411 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.782 3.657 1.981 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.954 2.541 3.009 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.155 4.858 2.132 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.307 3.751 3.167 1.00 0.00 C ATOM 253 CZ TYR A 13 0.910 4.911 2.724 1.00 0.00 C ATOM 254 OH TYR A 13 0.273 6.120 2.879 1.00 0.00 O ATOM 0 H TYR A 13 4.033 2.567 -0.629 1.00 0.00 H new ATOM 0 HA TYR A 13 4.792 1.632 1.252 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.178 0.380 2.057 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.506 0.924 3.063 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.755 3.626 1.513 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.482 1.633 3.354 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.631 5.765 1.789 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.666 3.789 3.635 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.595 5.979 3.313 1.00 0.00 H new ATOM 264 N ARG A 14 4.777 -1.017 1.239 1.00 0.00 N ATOM 265 CA ARG A 14 5.073 -2.395 0.869 1.00 0.00 C ATOM 266 C ARG A 14 3.954 -3.327 1.321 1.00 0.00 C ATOM 267 O ARG A 14 3.735 -3.513 2.518 1.00 0.00 O ATOM 268 CB ARG A 14 6.402 -2.837 1.484 1.00 0.00 C ATOM 269 CG ARG A 14 7.595 -2.027 1.002 1.00 0.00 C ATOM 270 CD ARG A 14 8.274 -2.682 -0.189 1.00 0.00 C ATOM 271 NE ARG A 14 7.562 -2.423 -1.440 1.00 0.00 N ATOM 272 CZ ARG A 14 6.685 -3.263 -1.988 1.00 0.00 C ATOM 273 NH1 ARG A 14 6.396 -4.419 -1.402 1.00 0.00 N ATOM 274 NH2 ARG A 14 6.089 -2.943 -3.130 1.00 0.00 N ATOM 0 H ARG A 14 5.145 -0.735 2.148 1.00 0.00 H new ATOM 0 HA ARG A 14 5.151 -2.447 -0.217 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.335 -2.758 2.569 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.569 -3.888 1.250 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.267 -1.024 0.728 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.313 -1.917 1.815 1.00 0.00 H new ATOM 0 HD2 ARG A 14 9.296 -2.313 -0.271 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.336 -3.758 -0.024 1.00 0.00 H new ATOM 0 HE ARG A 14 7.749 -1.544 -1.923 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.847 -4.672 -0.523 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.723 -5.054 -1.831 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.303 -2.056 -3.586 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.417 -3.584 -3.552 1.00 0.00 H new ATOM 288 N ARG A 15 3.247 -3.908 0.354 1.00 0.00 N ATOM 289 CA ARG A 15 2.148 -4.820 0.650 1.00 0.00 C ATOM 290 C ARG A 15 1.033 -4.101 1.407 1.00 0.00 C ATOM 291 O ARG A 15 0.029 -3.701 0.820 1.00 0.00 O ATOM 292 CB ARG A 15 2.649 -6.019 1.458 1.00 0.00 C ATOM 293 CG ARG A 15 3.444 -7.017 0.633 1.00 0.00 C ATOM 294 CD ARG A 15 4.163 -8.025 1.515 1.00 0.00 C ATOM 295 NE ARG A 15 5.208 -7.401 2.324 1.00 0.00 N ATOM 296 CZ ARG A 15 5.012 -6.912 3.548 1.00 0.00 C ATOM 297 NH1 ARG A 15 3.811 -6.966 4.113 1.00 0.00 N ATOM 298 NH2 ARG A 15 6.022 -6.365 4.210 1.00 0.00 N ATOM 0 H ARG A 15 3.417 -3.762 -0.641 1.00 0.00 H new ATOM 0 HA ARG A 15 1.743 -5.180 -0.296 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.271 -5.660 2.278 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.795 -6.528 1.905 1.00 0.00 H new ATOM 0 HG2 ARG A 15 2.775 -7.541 -0.049 1.00 0.00 H new ATOM 0 HG3 ARG A 15 4.171 -6.485 0.019 1.00 0.00 H new ATOM 0 HD2 ARG A 15 3.441 -8.513 2.170 1.00 0.00 H new ATOM 0 HD3 ARG A 15 4.604 -8.802 0.891 1.00 0.00 H new ATOM 0 HE ARG A 15 6.145 -7.336 1.927 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.029 -7.385 3.609 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.671 -6.589 5.050 1.00 0.00 H new ATOM 0 HH21 ARG A 15 6.947 -6.319 3.782 1.00 0.00 H new ATOM 0 HH22 ARG A 15 5.874 -5.990 5.147 1.00 0.00 H new ATOM 312 N TYR A 16 1.218 -3.937 2.714 1.00 0.00 N ATOM 313 CA TYR A 16 0.229 -3.263 3.547 1.00 0.00 C ATOM 314 C TYR A 16 0.902 -2.303 4.526 1.00 0.00 C ATOM 315 O TYR A 16 0.460 -1.167 4.699 1.00 0.00 O ATOM 316 CB TYR A 16 -0.612 -4.290 4.308 1.00 0.00 C ATOM 317 CG TYR A 16 0.159 -5.047 5.368 1.00 0.00 C ATOM 318 CD1 TYR A 16 0.315 -4.527 6.647 1.00 0.00 C ATOM 319 CD2 TYR A 16 0.729 -6.284 5.088 1.00 0.00 C ATOM 320 CE1 TYR A 16 1.018 -5.217 7.616 1.00 0.00 C ATOM 321 CE2 TYR A 16 1.433 -6.979 6.052 1.00 0.00 C ATOM 322 CZ TYR A 16 1.574 -6.442 7.314 1.00 0.00 C ATOM 323 OH TYR A 16 2.274 -7.131 8.278 1.00 0.00 O ATOM 0 H TYR A 16 2.043 -4.262 3.218 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.425 -2.683 2.896 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.453 -3.780 4.778 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.029 -5.003 3.597 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.120 -3.568 6.888 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.620 -6.708 4.101 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.131 -4.799 8.605 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.871 -7.938 5.818 1.00 0.00 H new ATOM 0 HH TYR A 16 2.600 -7.976 7.904 1.00 0.00 H new ATOM 333 N ARG A 17 1.973 -2.767 5.161 1.00 0.00 N ATOM 334 CA ARG A 17 2.706 -1.950 6.122 1.00 0.00 C ATOM 335 C ARG A 17 3.505 -0.861 5.413 1.00 0.00 C ATOM 336 O ARG A 17 4.604 -1.169 4.907 1.00 0.00 O ATOM 337 CB ARG A 17 3.642 -2.826 6.954 1.00 0.00 C ATOM 338 CG ARG A 17 3.944 -2.258 8.332 1.00 0.00 C ATOM 339 CD ARG A 17 4.193 -3.361 9.347 1.00 0.00 C ATOM 340 NE ARG A 17 3.555 -3.081 10.631 1.00 0.00 N ATOM 341 CZ ARG A 17 3.310 -4.004 11.555 1.00 0.00 C ATOM 342 NH1 ARG A 17 3.648 -5.272 11.344 1.00 0.00 N ATOM 343 NH2 ARG A 17 2.725 -3.664 12.695 1.00 0.00 N ATOM 344 OXT ARG A 17 3.023 0.292 5.369 1.00 0.00 O ATOM 0 H ARG A 17 2.353 -3.704 5.028 1.00 0.00 H new ATOM 0 HA ARG A 17 1.983 -1.472 6.783 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.196 -3.814 7.067 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.578 -2.959 6.412 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.818 -1.610 8.276 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.110 -1.640 8.663 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.817 -4.306 8.954 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.266 -3.482 9.495 1.00 0.00 H new ATOM 0 HE ARG A 17 3.281 -2.119 10.830 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.098 -5.541 10.469 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.457 -5.976 12.057 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.462 -2.693 12.864 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.537 -4.373 13.403 1.00 0.00 H new TER 358 ARG A 17