USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=7 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+ 157:sc= -0.668 (180deg=-2.37!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= -0.662 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 -61:sc= -2.23! USER MOD Single : A 16 TYR OH : rot -90:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.864 -6.308 9.683 1.00 0.00 N ATOM 2 CA LYS A 1 -3.553 -6.272 8.366 1.00 0.00 C ATOM 3 C LYS A 1 -2.878 -5.289 7.414 1.00 0.00 C ATOM 4 O LYS A 1 -2.421 -4.223 7.828 1.00 0.00 O ATOM 5 CB LYS A 1 -5.016 -5.875 8.587 1.00 0.00 C ATOM 6 CG LYS A 1 -5.194 -4.701 9.538 1.00 0.00 C ATOM 7 CD LYS A 1 -5.698 -5.153 10.902 1.00 0.00 C ATOM 8 CE LYS A 1 -4.641 -4.966 11.980 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.526 -6.160 12.862 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.523 -6.652 10.410 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.045 -6.946 9.629 1.00 0.00 H new ATOM 0 H3 LYS A 1 -2.542 -5.351 9.932 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.498 -7.260 7.909 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.464 -5.624 7.626 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.561 -6.734 8.978 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.244 -4.180 9.655 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -5.897 -3.988 9.108 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.592 -4.587 11.166 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.988 -6.203 10.854 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.677 -4.767 11.512 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.889 -4.092 12.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.795 -5.991 13.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.438 -6.336 13.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -4.264 -6.989 12.291 1.00 0.00 H new ATOM 25 N TRP A 2 -2.817 -5.657 6.138 1.00 0.00 N ATOM 26 CA TRP A 2 -2.203 -4.824 5.118 1.00 0.00 C ATOM 27 C TRP A 2 -3.278 -3.945 4.472 1.00 0.00 C ATOM 28 O TRP A 2 -4.207 -3.512 5.155 1.00 0.00 O ATOM 29 CB TRP A 2 -1.591 -5.774 4.096 1.00 0.00 C ATOM 30 CG TRP A 2 -2.617 -6.489 3.249 1.00 0.00 C ATOM 31 CD1 TRP A 2 -2.373 -7.444 2.319 1.00 0.00 C ATOM 32 CD2 TRP A 2 -4.050 -6.301 3.247 1.00 0.00 C ATOM 33 NE1 TRP A 2 -3.537 -7.811 1.709 1.00 0.00 N ATOM 34 CE2 TRP A 2 -4.575 -7.136 2.259 1.00 0.00 C ATOM 35 CE3 TRP A 2 -4.930 -5.497 3.968 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -5.930 -7.193 1.964 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -6.281 -5.553 3.688 1.00 0.00 C ATOM 38 CH2 TRP A 2 -6.771 -6.397 2.688 1.00 0.00 C ATOM 0 H TRP A 2 -3.191 -6.538 5.786 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.439 -4.166 5.531 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.921 -5.212 3.445 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.983 -6.513 4.617 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -1.400 -7.854 2.094 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -3.614 -8.491 0.953 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -4.559 -4.837 4.738 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -6.306 -7.844 1.189 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -6.968 -4.937 4.249 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -7.831 -6.420 2.484 1.00 0.00 H new ATOM 49 N TYR A 3 -3.211 -3.769 3.141 1.00 0.00 N ATOM 50 CA TYR A 3 -4.251 -3.050 2.390 1.00 0.00 C ATOM 51 C TYR A 3 -3.843 -2.850 0.950 1.00 0.00 C ATOM 52 O TYR A 3 -2.762 -2.342 0.653 1.00 0.00 O ATOM 53 CB TYR A 3 -4.635 -1.709 3.015 1.00 0.00 C ATOM 54 CG TYR A 3 -3.604 -1.207 3.955 1.00 0.00 C ATOM 55 CD1 TYR A 3 -2.390 -0.779 3.478 1.00 0.00 C ATOM 56 CD2 TYR A 3 -3.815 -1.245 5.313 1.00 0.00 C ATOM 57 CE1 TYR A 3 -1.399 -0.375 4.342 1.00 0.00 C ATOM 58 CE2 TYR A 3 -2.842 -0.862 6.188 1.00 0.00 C ATOM 59 CZ TYR A 3 -1.626 -0.421 5.706 1.00 0.00 C ATOM 60 OH TYR A 3 -0.638 -0.032 6.581 1.00 0.00 O ATOM 0 H TYR A 3 -2.445 -4.116 2.564 1.00 0.00 H new ATOM 0 HA TYR A 3 -5.136 -3.685 2.432 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.791 -0.974 2.225 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -5.583 -1.815 3.543 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -2.211 -0.759 2.413 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.767 -1.584 5.693 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -0.452 -0.025 3.959 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.022 -0.903 7.252 1.00 0.00 H new ATOM 0 HH TYR A 3 -0.961 -0.125 7.502 1.00 0.00 H new ATOM 70 N PHE A 4 -4.744 -3.263 0.067 1.00 0.00 N ATOM 71 CA PHE A 4 -4.565 -3.158 -1.370 1.00 0.00 C ATOM 72 C PHE A 4 -3.618 -2.000 -1.756 1.00 0.00 C ATOM 73 O PHE A 4 -2.401 -2.164 -1.754 1.00 0.00 O ATOM 74 CB PHE A 4 -5.936 -2.978 -2.028 1.00 0.00 C ATOM 75 CG PHE A 4 -6.702 -1.766 -1.553 1.00 0.00 C ATOM 76 CD1 PHE A 4 -6.582 -1.276 -0.249 1.00 0.00 C ATOM 77 CD2 PHE A 4 -7.553 -1.111 -2.427 1.00 0.00 C ATOM 78 CE1 PHE A 4 -7.294 -0.170 0.152 1.00 0.00 C ATOM 79 CE2 PHE A 4 -8.262 0.001 -2.026 1.00 0.00 C ATOM 80 CZ PHE A 4 -8.134 0.475 -0.735 1.00 0.00 C ATOM 0 H PHE A 4 -5.632 -3.686 0.337 1.00 0.00 H new ATOM 0 HA PHE A 4 -4.097 -4.075 -1.728 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.801 -2.907 -3.107 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -6.536 -3.869 -1.839 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.924 -1.771 0.450 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -7.663 -1.477 -3.437 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -7.196 0.196 1.164 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -8.918 0.502 -2.722 1.00 0.00 H new ATOM 0 HZ PHE A 4 -8.689 1.347 -0.420 1.00 0.00 H new ATOM 90 N ARG A 5 -4.182 -0.829 -2.078 1.00 0.00 N ATOM 91 CA ARG A 5 -3.401 0.344 -2.452 1.00 0.00 C ATOM 92 C ARG A 5 -3.366 1.355 -1.318 1.00 0.00 C ATOM 93 O ARG A 5 -2.319 1.629 -0.732 1.00 0.00 O ATOM 94 CB ARG A 5 -4.015 1.017 -3.685 1.00 0.00 C ATOM 95 CG ARG A 5 -4.588 0.042 -4.702 1.00 0.00 C ATOM 96 CD ARG A 5 -5.465 0.755 -5.719 1.00 0.00 C ATOM 97 NE ARG A 5 -4.737 1.083 -6.945 1.00 0.00 N ATOM 98 CZ ARG A 5 -5.330 1.431 -8.086 1.00 0.00 C ATOM 99 NH1 ARG A 5 -6.653 1.506 -8.158 1.00 0.00 N ATOM 100 NH2 ARG A 5 -4.598 1.707 -9.157 1.00 0.00 N ATOM 0 H ARG A 5 -5.190 -0.674 -2.085 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.387 0.011 -2.672 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.805 1.694 -3.361 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.253 1.626 -4.171 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.775 -0.470 -5.216 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.171 -0.722 -4.188 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.320 0.125 -5.964 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.860 1.670 -5.277 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.718 1.043 -6.925 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.221 1.297 -7.337 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.102 1.773 -9.034 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.581 1.653 -9.107 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.052 1.973 -10.030 1.00 0.00 H new ATOM 114 N VAL A 6 -4.532 1.911 -1.034 1.00 0.00 N ATOM 115 CA VAL A 6 -4.691 2.909 0.007 1.00 0.00 C ATOM 116 C VAL A 6 -3.949 4.175 -0.349 1.00 0.00 C ATOM 117 O VAL A 6 -4.511 5.046 -1.003 1.00 0.00 O ATOM 118 CB VAL A 6 -4.241 2.364 1.384 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.078 3.477 2.404 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.230 1.332 1.886 1.00 0.00 C ATOM 0 H VAL A 6 -5.398 1.681 -1.522 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.752 3.149 0.083 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.267 1.893 1.252 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.761 3.054 3.357 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.326 4.184 2.054 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.029 3.993 2.534 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.903 0.956 2.855 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.214 1.790 1.988 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.286 0.506 1.177 1.00 0.00 H new ATOM 130 N TYR A 7 -2.688 4.252 0.039 1.00 0.00 N ATOM 131 CA TYR A 7 -1.849 5.403 -0.280 1.00 0.00 C ATOM 132 C TYR A 7 -2.575 6.745 -0.087 1.00 0.00 C ATOM 133 O TYR A 7 -2.178 7.583 0.718 1.00 0.00 O ATOM 134 CB TYR A 7 -1.419 5.235 -1.734 1.00 0.00 C ATOM 135 CG TYR A 7 -1.587 6.452 -2.599 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.805 6.713 -3.222 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.529 7.324 -2.807 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.959 7.821 -4.031 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.674 8.428 -3.622 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.889 8.673 -4.233 1.00 0.00 C ATOM 141 OH TYR A 7 -2.033 9.773 -5.046 1.00 0.00 O ATOM 0 H TYR A 7 -2.216 3.527 0.580 1.00 0.00 H new ATOM 0 HA TYR A 7 -0.997 5.432 0.399 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.370 4.938 -1.753 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.990 4.417 -2.172 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.637 6.042 -3.071 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.419 7.137 -2.326 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.909 8.021 -4.503 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.158 9.098 -3.782 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.188 10.267 -5.080 1.00 0.00 H new ATOM 151 N TYR A 8 -3.615 6.898 -0.882 1.00 0.00 N ATOM 152 CA TYR A 8 -4.484 8.074 -0.952 1.00 0.00 C ATOM 153 C TYR A 8 -3.725 9.358 -1.252 1.00 0.00 C ATOM 154 O TYR A 8 -3.923 9.986 -2.291 1.00 0.00 O ATOM 155 CB TYR A 8 -5.349 8.208 0.296 1.00 0.00 C ATOM 156 CG TYR A 8 -4.680 7.867 1.618 1.00 0.00 C ATOM 157 CD1 TYR A 8 -3.867 8.781 2.288 1.00 0.00 C ATOM 158 CD2 TYR A 8 -4.885 6.627 2.209 1.00 0.00 C ATOM 159 CE1 TYR A 8 -3.278 8.462 3.496 1.00 0.00 C ATOM 160 CE2 TYR A 8 -4.301 6.304 3.419 1.00 0.00 C ATOM 161 CZ TYR A 8 -3.500 7.225 4.058 1.00 0.00 C ATOM 162 OH TYR A 8 -2.918 6.906 5.263 1.00 0.00 O ATOM 0 H TYR A 8 -3.899 6.169 -1.536 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.149 7.911 -1.800 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.713 9.234 0.351 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.222 7.566 0.178 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.695 9.755 1.855 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.513 5.901 1.713 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.646 9.180 3.998 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.472 5.334 3.862 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.176 5.996 5.521 1.00 0.00 H new ATOM 172 N ARG A 9 -2.853 9.716 -0.352 1.00 0.00 N ATOM 173 CA ARG A 9 -2.024 10.901 -0.486 1.00 0.00 C ATOM 174 C ARG A 9 -0.768 10.676 0.331 1.00 0.00 C ATOM 175 O ARG A 9 -0.181 11.605 0.882 1.00 0.00 O ATOM 176 CB ARG A 9 -2.770 12.154 -0.012 1.00 0.00 C ATOM 177 CG ARG A 9 -2.861 12.289 1.503 1.00 0.00 C ATOM 178 CD ARG A 9 -4.268 12.656 1.950 1.00 0.00 C ATOM 179 NE ARG A 9 -4.260 13.636 3.034 1.00 0.00 N ATOM 180 CZ ARG A 9 -5.306 14.395 3.355 1.00 0.00 C ATOM 181 NH1 ARG A 9 -6.444 14.290 2.679 1.00 0.00 N ATOM 182 NH2 ARG A 9 -5.214 15.262 4.354 1.00 0.00 N ATOM 0 H ARG A 9 -2.689 9.193 0.508 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.770 11.065 -1.533 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.271 13.035 -0.415 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.778 12.142 -0.426 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.563 11.351 1.971 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.160 13.051 1.844 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.824 13.057 1.103 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.790 11.757 2.278 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.403 13.745 3.576 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.520 13.625 1.909 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.242 14.874 2.930 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.342 15.347 4.876 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.015 15.843 4.600 1.00 0.00 H new ATOM 196 N GLY A 10 -0.396 9.405 0.420 1.00 0.00 N ATOM 197 CA GLY A 10 0.749 9.015 1.188 1.00 0.00 C ATOM 198 C GLY A 10 1.890 8.507 0.343 1.00 0.00 C ATOM 199 O GLY A 10 2.794 9.269 0.003 1.00 0.00 O ATOM 0 H GLY A 10 -0.882 8.634 -0.037 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.092 9.867 1.774 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.456 8.239 1.895 1.00 0.00 H new ATOM 203 N ILE A 11 1.845 7.216 -0.001 1.00 0.00 N ATOM 204 CA ILE A 11 2.893 6.600 -0.817 1.00 0.00 C ATOM 205 C ILE A 11 2.797 5.062 -0.814 1.00 0.00 C ATOM 206 O ILE A 11 3.752 4.361 -0.517 1.00 0.00 O ATOM 207 CB ILE A 11 4.318 7.084 -0.396 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.284 6.964 -1.571 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.873 6.360 0.825 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.069 5.710 -2.373 1.00 0.00 C ATOM 0 H ILE A 11 1.096 6.580 0.273 1.00 0.00 H new ATOM 0 HA ILE A 11 2.727 6.931 -1.842 1.00 0.00 H new ATOM 0 HB ILE A 11 4.215 8.130 -0.107 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.168 7.831 -2.222 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.308 6.981 -1.198 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.864 6.748 1.059 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.211 6.521 1.676 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.941 5.293 0.615 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.783 5.677 -3.196 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.213 4.840 -1.733 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.055 5.703 -2.773 1.00 0.00 H new ATOM 222 N TYR A 12 1.628 4.576 -1.204 1.00 0.00 N ATOM 223 CA TYR A 12 1.319 3.139 -1.319 1.00 0.00 C ATOM 224 C TYR A 12 1.902 2.266 -0.227 1.00 0.00 C ATOM 225 O TYR A 12 1.150 1.628 0.511 1.00 0.00 O ATOM 226 CB TYR A 12 1.700 2.638 -2.707 1.00 0.00 C ATOM 227 CG TYR A 12 0.698 3.089 -3.737 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.655 3.010 -3.459 1.00 0.00 C ATOM 229 CD2 TYR A 12 1.091 3.621 -4.955 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.597 3.442 -4.355 1.00 0.00 C ATOM 231 CE2 TYR A 12 0.151 4.061 -5.869 1.00 0.00 C ATOM 232 CZ TYR A 12 -1.194 3.972 -5.563 1.00 0.00 C ATOM 233 OH TYR A 12 -2.135 4.408 -6.469 1.00 0.00 O ATOM 0 H TYR A 12 0.843 5.175 -1.458 1.00 0.00 H new ATOM 0 HA TYR A 12 0.242 3.050 -1.176 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.691 3.008 -2.972 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.757 1.549 -2.702 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.976 2.598 -2.514 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.142 3.693 -5.193 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.648 3.368 -4.117 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.466 4.472 -6.817 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.685 4.754 -7.268 1.00 0.00 H new ATOM 243 N TYR A 13 3.213 2.236 -0.109 1.00 0.00 N ATOM 244 CA TYR A 13 3.877 1.445 0.921 1.00 0.00 C ATOM 245 C TYR A 13 4.134 0.017 0.451 1.00 0.00 C ATOM 246 O TYR A 13 4.084 -0.264 -0.745 1.00 0.00 O ATOM 247 CB TYR A 13 3.072 1.463 2.238 1.00 0.00 C ATOM 248 CG TYR A 13 2.378 2.787 2.463 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.946 3.948 1.972 1.00 0.00 C ATOM 250 CD2 TYR A 13 1.149 2.876 3.105 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.333 5.160 2.109 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.522 4.097 3.258 1.00 0.00 C ATOM 253 CZ TYR A 13 1.117 5.239 2.759 1.00 0.00 C ATOM 254 OH TYR A 13 0.491 6.453 2.905 1.00 0.00 O ATOM 0 H TYR A 13 3.849 2.753 -0.716 1.00 0.00 H new ATOM 0 HA TYR A 13 4.847 1.904 1.114 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.331 0.664 2.220 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.741 1.258 3.074 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.899 3.895 1.467 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.680 1.982 3.488 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.796 6.051 1.712 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.429 4.158 3.766 1.00 0.00 H new ATOM 0 HH TYR A 13 1.062 7.055 3.427 1.00 0.00 H new ATOM 264 N ARG A 14 4.424 -0.879 1.391 1.00 0.00 N ATOM 265 CA ARG A 14 4.704 -2.268 1.043 1.00 0.00 C ATOM 266 C ARG A 14 3.902 -3.248 1.899 1.00 0.00 C ATOM 267 O ARG A 14 4.361 -4.356 2.177 1.00 0.00 O ATOM 268 CB ARG A 14 6.202 -2.555 1.189 1.00 0.00 C ATOM 269 CG ARG A 14 6.681 -2.613 2.631 1.00 0.00 C ATOM 270 CD ARG A 14 6.664 -1.241 3.282 1.00 0.00 C ATOM 271 NE ARG A 14 7.739 -1.087 4.260 1.00 0.00 N ATOM 272 CZ ARG A 14 7.947 0.024 4.963 1.00 0.00 C ATOM 273 NH1 ARG A 14 7.157 1.078 4.800 1.00 0.00 N ATOM 274 NH2 ARG A 14 8.946 0.080 5.831 1.00 0.00 N ATOM 0 H ARG A 14 4.471 -0.671 2.388 1.00 0.00 H new ATOM 0 HA ARG A 14 4.401 -2.411 0.006 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.429 -3.504 0.703 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.763 -1.784 0.661 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.046 -3.293 3.199 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.692 -3.019 2.663 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.760 -0.474 2.514 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.703 -1.084 3.772 1.00 0.00 H new ATOM 0 HE ARG A 14 8.366 -1.877 4.413 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.386 1.039 4.133 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.321 1.927 5.341 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.555 -0.728 5.960 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.106 0.931 6.370 1.00 0.00 H new ATOM 288 N ARG A 15 2.701 -2.849 2.307 1.00 0.00 N ATOM 289 CA ARG A 15 1.859 -3.719 3.119 1.00 0.00 C ATOM 290 C ARG A 15 1.302 -4.860 2.265 1.00 0.00 C ATOM 291 O ARG A 15 1.947 -5.902 2.157 1.00 0.00 O ATOM 292 CB ARG A 15 0.739 -2.915 3.786 1.00 0.00 C ATOM 293 CG ARG A 15 1.234 -1.741 4.628 1.00 0.00 C ATOM 294 CD ARG A 15 2.583 -2.012 5.284 1.00 0.00 C ATOM 295 NE ARG A 15 2.475 -2.943 6.406 1.00 0.00 N ATOM 296 CZ ARG A 15 3.368 -3.024 7.391 1.00 0.00 C ATOM 297 NH1 ARG A 15 4.442 -2.241 7.392 1.00 0.00 N ATOM 298 NH2 ARG A 15 3.191 -3.893 8.378 1.00 0.00 N ATOM 0 H ARG A 15 2.293 -1.939 2.091 1.00 0.00 H new ATOM 0 HA ARG A 15 2.464 -4.158 3.913 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.067 -2.538 3.015 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.154 -3.582 4.419 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.313 -0.855 3.997 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.498 -1.518 5.400 1.00 0.00 H new ATOM 0 HD2 ARG A 15 3.271 -2.418 4.542 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.010 -1.072 5.634 1.00 0.00 H new ATOM 0 HE ARG A 15 1.669 -3.567 6.436 1.00 0.00 H new ATOM 0 HH11 ARG A 15 4.587 -1.573 6.635 1.00 0.00 H new ATOM 0 HH12 ARG A 15 5.122 -2.309 8.150 1.00 0.00 H new ATOM 0 HH21 ARG A 15 2.371 -4.499 8.383 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.875 -3.955 9.132 1.00 0.00 H new ATOM 312 N TYR A 16 0.126 -4.653 1.643 1.00 0.00 N ATOM 313 CA TYR A 16 -0.515 -5.653 0.767 1.00 0.00 C ATOM 314 C TYR A 16 0.341 -6.930 0.617 1.00 0.00 C ATOM 315 O TYR A 16 0.578 -7.634 1.599 1.00 0.00 O ATOM 316 CB TYR A 16 -0.789 -5.014 -0.602 1.00 0.00 C ATOM 317 CG TYR A 16 0.398 -4.250 -1.147 1.00 0.00 C ATOM 318 CD1 TYR A 16 1.678 -4.519 -0.690 1.00 0.00 C ATOM 319 CD2 TYR A 16 0.242 -3.258 -2.103 1.00 0.00 C ATOM 320 CE1 TYR A 16 2.762 -3.834 -1.157 1.00 0.00 C ATOM 321 CE2 TYR A 16 1.332 -2.561 -2.585 1.00 0.00 C ATOM 322 CZ TYR A 16 2.593 -2.850 -2.107 1.00 0.00 C ATOM 323 OH TYR A 16 3.681 -2.156 -2.580 1.00 0.00 O ATOM 0 H TYR A 16 -0.407 -3.788 1.733 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.454 -5.963 1.225 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.069 -5.793 -1.311 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.641 -4.339 -0.518 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.821 -5.289 0.054 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.745 -3.027 -2.476 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.749 -4.062 -0.783 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.198 -1.793 -3.333 1.00 0.00 H new ATOM 0 HH TYR A 16 3.833 -1.366 -2.021 1.00 0.00 H new ATOM 333 N ARG A 17 0.822 -7.205 -0.607 1.00 0.00 N ATOM 334 CA ARG A 17 1.672 -8.364 -0.890 1.00 0.00 C ATOM 335 C ARG A 17 1.616 -9.421 0.216 1.00 0.00 C ATOM 336 O ARG A 17 2.415 -9.320 1.171 1.00 0.00 O ATOM 337 CB ARG A 17 3.117 -7.895 -1.101 1.00 0.00 C ATOM 338 CG ARG A 17 3.685 -8.286 -2.455 1.00 0.00 C ATOM 339 CD ARG A 17 4.541 -7.176 -3.047 1.00 0.00 C ATOM 340 NE ARG A 17 5.236 -7.609 -4.255 1.00 0.00 N ATOM 341 CZ ARG A 17 6.226 -8.497 -4.263 1.00 0.00 C ATOM 342 NH1 ARG A 17 6.653 -9.037 -3.126 1.00 0.00 N ATOM 343 NH2 ARG A 17 6.796 -8.846 -5.408 1.00 0.00 N ATOM 344 OXT ARG A 17 0.773 -10.338 0.115 1.00 0.00 O ATOM 0 H ARG A 17 0.630 -6.627 -1.425 1.00 0.00 H new ATOM 0 HA ARG A 17 1.293 -8.837 -1.796 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.158 -6.811 -0.997 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.746 -8.315 -0.316 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.283 -9.191 -2.351 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.869 -8.520 -3.138 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.912 -6.317 -3.279 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.270 -6.846 -2.307 1.00 0.00 H new ATOM 0 HE ARG A 17 4.945 -7.207 -5.146 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.221 -8.771 -2.241 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.413 -9.718 -3.138 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.475 -8.433 -6.284 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.555 -9.527 -5.413 1.00 0.00 H new TER 358 ARG A 17