USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=6 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 Set 1.1: A 8 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 13 TYR OH : rot 132:sc= -0.362 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -3.301 -3.049 9.715 1.00 0.00 N ATOM 2 CA LYS A 1 -3.687 -2.766 8.308 1.00 0.00 C ATOM 3 C LYS A 1 -2.881 -3.620 7.335 1.00 0.00 C ATOM 4 O LYS A 1 -1.699 -3.872 7.553 1.00 0.00 O ATOM 5 CB LYS A 1 -3.455 -1.280 8.028 1.00 0.00 C ATOM 6 CG LYS A 1 -4.589 -0.623 7.256 1.00 0.00 C ATOM 7 CD LYS A 1 -4.112 0.616 6.513 1.00 0.00 C ATOM 8 CE LYS A 1 -4.078 1.835 7.422 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.699 2.377 7.569 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.865 -2.455 10.356 1.00 0.00 H new ATOM 0 H2 LYS A 1 -3.477 -4.052 9.928 1.00 0.00 H new ATOM 0 H3 LYS A 1 -2.291 -2.839 9.847 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.739 -3.013 8.167 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -3.320 -0.757 8.975 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.529 -1.165 7.465 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -5.008 -1.336 6.546 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -5.389 -0.351 7.944 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -3.117 0.437 6.106 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -4.772 0.810 5.667 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -4.731 2.608 7.018 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.470 1.568 8.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.717 3.207 8.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -2.081 1.647 7.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -2.334 2.656 6.636 1.00 0.00 H new ATOM 25 N TRP A 2 -3.534 -4.061 6.266 1.00 0.00 N ATOM 26 CA TRP A 2 -2.908 -4.880 5.257 1.00 0.00 C ATOM 27 C TRP A 2 -2.530 -4.012 4.049 1.00 0.00 C ATOM 28 O TRP A 2 -2.173 -2.846 4.220 1.00 0.00 O ATOM 29 CB TRP A 2 -3.895 -5.968 4.869 1.00 0.00 C ATOM 30 CG TRP A 2 -4.999 -5.456 4.012 1.00 0.00 C ATOM 31 CD1 TRP A 2 -5.980 -4.573 4.342 1.00 0.00 C ATOM 32 CD2 TRP A 2 -5.203 -5.795 2.661 1.00 0.00 C ATOM 33 NE1 TRP A 2 -6.778 -4.348 3.251 1.00 0.00 N ATOM 34 CE2 TRP A 2 -6.329 -5.105 2.207 1.00 0.00 C ATOM 35 CE3 TRP A 2 -4.528 -6.627 1.805 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -6.801 -5.234 0.905 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -4.981 -6.757 0.509 1.00 0.00 C ATOM 38 CH2 TRP A 2 -6.112 -6.065 0.070 1.00 0.00 C ATOM 0 H TRP A 2 -4.516 -3.855 6.082 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.992 -5.336 5.632 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -3.367 -6.762 4.340 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.316 -6.411 5.772 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -6.110 -4.120 5.314 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -7.579 -3.717 3.223 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -3.657 -7.171 2.140 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -7.677 -4.699 0.569 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -4.453 -7.403 -0.177 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -6.447 -6.190 -0.949 1.00 0.00 H new ATOM 49 N TYR A 3 -2.600 -4.561 2.831 1.00 0.00 N ATOM 50 CA TYR A 3 -2.248 -3.770 1.654 1.00 0.00 C ATOM 51 C TYR A 3 -2.926 -4.206 0.347 1.00 0.00 C ATOM 52 O TYR A 3 -3.082 -5.381 0.044 1.00 0.00 O ATOM 53 CB TYR A 3 -0.733 -3.794 1.440 1.00 0.00 C ATOM 54 CG TYR A 3 -0.244 -5.080 0.796 1.00 0.00 C ATOM 55 CD1 TYR A 3 -0.954 -6.262 0.949 1.00 0.00 C ATOM 56 CD2 TYR A 3 0.923 -5.111 0.044 1.00 0.00 C ATOM 57 CE1 TYR A 3 -0.520 -7.439 0.373 1.00 0.00 C ATOM 58 CE2 TYR A 3 1.367 -6.285 -0.534 1.00 0.00 C ATOM 59 CZ TYR A 3 0.644 -7.447 -0.366 1.00 0.00 C ATOM 60 OH TYR A 3 1.084 -8.617 -0.940 1.00 0.00 O ATOM 0 H TYR A 3 -2.888 -5.521 2.640 1.00 0.00 H new ATOM 0 HA TYR A 3 -2.615 -2.768 1.875 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.447 -2.949 0.814 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -0.234 -3.663 2.400 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -1.864 -6.261 1.530 1.00 0.00 H new ATOM 0 HD2 TYR A 3 1.492 -4.203 -0.091 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -1.089 -8.348 0.500 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.277 -6.292 -1.115 1.00 0.00 H new ATOM 0 HH TYR A 3 1.918 -8.449 -1.427 1.00 0.00 H new ATOM 70 N PHE A 4 -3.273 -3.203 -0.431 1.00 0.00 N ATOM 71 CA PHE A 4 -3.893 -3.361 -1.732 1.00 0.00 C ATOM 72 C PHE A 4 -3.565 -2.132 -2.572 1.00 0.00 C ATOM 73 O PHE A 4 -2.999 -2.235 -3.659 1.00 0.00 O ATOM 74 CB PHE A 4 -5.405 -3.508 -1.599 1.00 0.00 C ATOM 75 CG PHE A 4 -6.008 -2.585 -0.582 1.00 0.00 C ATOM 76 CD1 PHE A 4 -5.623 -2.638 0.754 1.00 0.00 C ATOM 77 CD2 PHE A 4 -6.951 -1.651 -0.968 1.00 0.00 C ATOM 78 CE1 PHE A 4 -6.179 -1.773 1.677 1.00 0.00 C ATOM 79 CE2 PHE A 4 -7.508 -0.787 -0.050 1.00 0.00 C ATOM 80 CZ PHE A 4 -7.124 -0.849 1.274 1.00 0.00 C ATOM 0 H PHE A 4 -3.128 -2.228 -0.170 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.509 -4.263 -2.209 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.867 -3.320 -2.568 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -5.640 -4.537 -1.328 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.885 -3.360 1.072 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -7.255 -1.598 -2.003 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.875 -1.819 2.712 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -8.244 -0.063 -0.366 1.00 0.00 H new ATOM 0 HZ PHE A 4 -7.562 -0.175 1.995 1.00 0.00 H new ATOM 90 N ARG A 5 -3.914 -0.964 -2.030 1.00 0.00 N ATOM 91 CA ARG A 5 -3.657 0.311 -2.681 1.00 0.00 C ATOM 92 C ARG A 5 -3.549 1.426 -1.646 1.00 0.00 C ATOM 93 O ARG A 5 -2.460 1.892 -1.325 1.00 0.00 O ATOM 94 CB ARG A 5 -4.764 0.672 -3.674 1.00 0.00 C ATOM 95 CG ARG A 5 -5.441 -0.514 -4.348 1.00 0.00 C ATOM 96 CD ARG A 5 -4.702 -0.935 -5.611 1.00 0.00 C ATOM 97 NE ARG A 5 -4.820 0.062 -6.671 1.00 0.00 N ATOM 98 CZ ARG A 5 -4.387 -0.122 -7.917 1.00 0.00 C ATOM 99 NH1 ARG A 5 -3.810 -1.265 -8.265 1.00 0.00 N ATOM 100 NH2 ARG A 5 -4.530 0.842 -8.817 1.00 0.00 N ATOM 0 H ARG A 5 -4.382 -0.881 -1.128 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.716 0.209 -3.222 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.523 1.255 -3.152 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.342 1.316 -4.446 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.483 -1.353 -3.653 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.470 -0.254 -4.597 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.649 -1.095 -5.379 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.099 -1.887 -5.963 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.261 0.953 -6.444 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.696 -2.009 -7.577 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.481 -1.400 -9.221 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.971 1.723 -8.555 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.199 0.702 -9.771 1.00 0.00 H new ATOM 114 N VAL A 6 -4.705 1.842 -1.142 1.00 0.00 N ATOM 115 CA VAL A 6 -4.806 2.906 -0.153 1.00 0.00 C ATOM 116 C VAL A 6 -3.992 4.117 -0.547 1.00 0.00 C ATOM 117 O VAL A 6 -4.533 5.075 -1.089 1.00 0.00 O ATOM 118 CB VAL A 6 -4.400 2.428 1.260 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.428 3.578 2.258 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.311 1.306 1.721 1.00 0.00 C ATOM 0 H VAL A 6 -5.606 1.446 -1.411 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.857 3.194 -0.122 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.378 2.052 1.208 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.138 3.212 3.243 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.731 4.353 1.939 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.435 3.993 2.307 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.012 0.981 2.717 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.341 1.662 1.749 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.236 0.468 1.028 1.00 0.00 H new ATOM 130 N TYR A 7 -2.701 4.059 -0.288 1.00 0.00 N ATOM 131 CA TYR A 7 -1.792 5.154 -0.618 1.00 0.00 C ATOM 132 C TYR A 7 -2.303 6.496 -0.064 1.00 0.00 C ATOM 133 O TYR A 7 -1.650 7.134 0.759 1.00 0.00 O ATOM 134 CB TYR A 7 -1.613 5.200 -2.136 1.00 0.00 C ATOM 135 CG TYR A 7 -1.782 6.562 -2.744 1.00 0.00 C ATOM 136 CD1 TYR A 7 -3.035 7.013 -3.131 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.688 7.389 -2.937 1.00 0.00 C ATOM 138 CE1 TYR A 7 -3.192 8.263 -3.700 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.831 8.630 -3.504 1.00 0.00 C ATOM 140 CZ TYR A 7 -2.085 9.067 -3.887 1.00 0.00 C ATOM 141 OH TYR A 7 -2.234 10.313 -4.455 1.00 0.00 O ATOM 0 H TYR A 7 -2.248 3.259 0.154 1.00 0.00 H new ATOM 0 HA TYR A 7 -0.825 4.978 -0.148 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.619 4.827 -2.383 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.331 4.520 -2.594 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.898 6.380 -2.986 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.293 7.052 -2.636 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.172 8.608 -3.996 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.032 9.262 -3.650 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.360 10.752 -4.515 1.00 0.00 H new ATOM 151 N TYR A 8 -3.483 6.883 -0.524 1.00 0.00 N ATOM 152 CA TYR A 8 -4.165 8.112 -0.119 1.00 0.00 C ATOM 153 C TYR A 8 -3.205 9.255 0.187 1.00 0.00 C ATOM 154 O TYR A 8 -2.812 9.464 1.334 1.00 0.00 O ATOM 155 CB TYR A 8 -5.057 7.826 1.086 1.00 0.00 C ATOM 156 CG TYR A 8 -4.299 7.643 2.384 1.00 0.00 C ATOM 157 CD1 TYR A 8 -3.535 6.508 2.612 1.00 0.00 C ATOM 158 CD2 TYR A 8 -4.346 8.611 3.378 1.00 0.00 C ATOM 159 CE1 TYR A 8 -2.842 6.336 3.791 1.00 0.00 C ATOM 160 CE2 TYR A 8 -3.655 8.450 4.563 1.00 0.00 C ATOM 161 CZ TYR A 8 -2.906 7.310 4.767 1.00 0.00 C ATOM 162 OH TYR A 8 -2.217 7.143 5.945 1.00 0.00 O ATOM 0 H TYR A 8 -4.010 6.340 -1.208 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.771 8.440 -0.963 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.765 8.646 1.203 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.640 6.927 0.888 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.482 5.744 1.851 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.932 9.504 3.222 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.253 5.445 3.950 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.701 9.213 5.326 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.367 7.919 6.524 1.00 0.00 H new ATOM 172 N ARG A 9 -2.815 9.989 -0.854 1.00 0.00 N ATOM 173 CA ARG A 9 -1.888 11.104 -0.704 1.00 0.00 C ATOM 174 C ARG A 9 -0.749 10.700 0.208 1.00 0.00 C ATOM 175 O ARG A 9 -0.156 11.521 0.907 1.00 0.00 O ATOM 176 CB ARG A 9 -2.607 12.333 -0.139 1.00 0.00 C ATOM 177 CG ARG A 9 -3.157 12.133 1.267 1.00 0.00 C ATOM 178 CD ARG A 9 -3.482 13.462 1.929 1.00 0.00 C ATOM 179 NE ARG A 9 -2.274 14.212 2.268 1.00 0.00 N ATOM 180 CZ ARG A 9 -1.423 13.854 3.227 1.00 0.00 C ATOM 181 NH1 ARG A 9 -1.643 12.761 3.945 1.00 0.00 N ATOM 182 NH2 ARG A 9 -0.348 14.592 3.467 1.00 0.00 N ATOM 0 H ARG A 9 -3.129 9.829 -1.811 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.489 11.363 -1.685 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.915 13.175 -0.132 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.427 12.600 -0.805 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.055 11.517 1.224 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.428 11.592 1.871 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.104 14.058 1.261 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.065 13.284 2.833 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.071 15.060 1.738 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.468 12.189 3.764 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.987 12.492 4.678 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.174 15.433 2.917 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.305 14.319 4.202 1.00 0.00 H new ATOM 196 N GLY A 10 -0.466 9.407 0.195 1.00 0.00 N ATOM 197 CA GLY A 10 0.572 8.863 1.014 1.00 0.00 C ATOM 198 C GLY A 10 1.760 8.434 0.191 1.00 0.00 C ATOM 199 O GLY A 10 2.655 9.231 -0.085 1.00 0.00 O ATOM 0 H GLY A 10 -0.952 8.721 -0.383 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.886 9.606 1.747 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.187 8.009 1.571 1.00 0.00 H new ATOM 203 N ILE A 11 1.744 7.169 -0.209 1.00 0.00 N ATOM 204 CA ILE A 11 2.795 6.577 -1.021 1.00 0.00 C ATOM 205 C ILE A 11 2.710 5.055 -0.942 1.00 0.00 C ATOM 206 O ILE A 11 3.669 4.383 -0.583 1.00 0.00 O ATOM 207 CB ILE A 11 4.207 7.072 -0.611 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.199 6.909 -1.769 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.717 6.370 0.641 1.00 0.00 C ATOM 210 CD1 ILE A 11 4.962 5.674 -2.614 1.00 0.00 C ATOM 0 H ILE A 11 0.993 6.520 0.024 1.00 0.00 H new ATOM 0 HA ILE A 11 2.640 6.896 -2.052 1.00 0.00 H new ATOM 0 HB ILE A 11 4.121 8.133 -0.375 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.144 7.790 -2.408 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.211 6.872 -1.365 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.708 6.747 0.891 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.035 6.563 1.469 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.773 5.297 0.459 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.704 5.631 -3.411 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.047 4.784 -1.990 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.964 5.717 -3.050 1.00 0.00 H new ATOM 222 N TYR A 12 1.540 4.537 -1.303 1.00 0.00 N ATOM 223 CA TYR A 12 1.257 3.097 -1.309 1.00 0.00 C ATOM 224 C TYR A 12 1.815 2.348 -0.112 1.00 0.00 C ATOM 225 O TYR A 12 1.050 1.742 0.640 1.00 0.00 O ATOM 226 CB TYR A 12 1.727 2.489 -2.624 1.00 0.00 C ATOM 227 CG TYR A 12 0.807 2.853 -3.760 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.563 2.775 -3.592 1.00 0.00 C ATOM 229 CD2 TYR A 12 1.298 3.301 -4.977 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.428 3.129 -4.597 1.00 0.00 C ATOM 231 CE2 TYR A 12 0.437 3.656 -5.999 1.00 0.00 C ATOM 232 CZ TYR A 12 -0.927 3.568 -5.804 1.00 0.00 C ATOM 233 OH TYR A 12 -1.789 3.924 -6.817 1.00 0.00 O ATOM 0 H TYR A 12 0.750 5.108 -1.604 1.00 0.00 H new ATOM 0 HA TYR A 12 0.176 2.987 -1.221 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.736 2.836 -2.846 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.776 1.404 -2.528 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.961 2.428 -2.650 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.365 3.373 -5.128 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.495 3.064 -4.443 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.829 4.000 -6.945 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.273 4.212 -7.599 1.00 0.00 H new ATOM 243 N TYR A 13 3.120 2.400 0.077 1.00 0.00 N ATOM 244 CA TYR A 13 3.776 1.752 1.208 1.00 0.00 C ATOM 245 C TYR A 13 4.248 0.342 0.873 1.00 0.00 C ATOM 246 O TYR A 13 4.135 -0.112 -0.266 1.00 0.00 O ATOM 247 CB TYR A 13 2.868 1.718 2.448 1.00 0.00 C ATOM 248 CG TYR A 13 2.043 2.971 2.618 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.493 4.183 2.119 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.810 2.938 3.257 1.00 0.00 C ATOM 251 CE1 TYR A 13 1.744 5.327 2.253 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.053 4.083 3.395 1.00 0.00 C ATOM 253 CZ TYR A 13 0.524 5.276 2.890 1.00 0.00 C ATOM 254 OH TYR A 13 -0.226 6.420 3.028 1.00 0.00 O ATOM 0 H TYR A 13 3.760 2.892 -0.547 1.00 0.00 H new ATOM 0 HA TYR A 13 4.654 2.357 1.434 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.201 0.859 2.378 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.483 1.573 3.336 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.448 4.229 1.617 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.439 2.003 3.651 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.111 6.264 1.860 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.903 4.045 3.896 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.149 6.241 2.753 1.00 0.00 H new ATOM 264 N ARG A 14 4.773 -0.344 1.884 1.00 0.00 N ATOM 265 CA ARG A 14 5.264 -1.707 1.720 1.00 0.00 C ATOM 266 C ARG A 14 4.439 -2.679 2.560 1.00 0.00 C ATOM 267 O ARG A 14 4.743 -2.915 3.729 1.00 0.00 O ATOM 268 CB ARG A 14 6.738 -1.795 2.117 1.00 0.00 C ATOM 269 CG ARG A 14 7.056 -1.108 3.437 1.00 0.00 C ATOM 270 CD ARG A 14 7.766 0.220 3.223 1.00 0.00 C ATOM 271 NE ARG A 14 6.886 1.359 3.479 1.00 0.00 N ATOM 272 CZ ARG A 14 7.129 2.595 3.047 1.00 0.00 C ATOM 273 NH1 ARG A 14 8.221 2.854 2.339 1.00 0.00 N ATOM 274 NH2 ARG A 14 6.278 3.573 3.323 1.00 0.00 N ATOM 0 H ARG A 14 4.869 0.025 2.830 1.00 0.00 H new ATOM 0 HA ARG A 14 5.165 -1.981 0.670 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.025 -2.844 2.185 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.345 -1.349 1.329 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.133 -0.942 3.992 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.681 -1.761 4.046 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.634 0.277 3.880 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.137 0.272 2.200 1.00 0.00 H new ATOM 0 HE ARG A 14 6.036 1.198 4.020 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.879 2.105 2.123 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.403 3.802 2.010 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.437 3.379 3.866 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.464 4.520 2.992 1.00 0.00 H new ATOM 288 N ARG A 15 3.394 -3.234 1.947 1.00 0.00 N ATOM 289 CA ARG A 15 2.496 -4.186 2.608 1.00 0.00 C ATOM 290 C ARG A 15 2.017 -3.684 3.967 1.00 0.00 C ATOM 291 O ARG A 15 2.517 -2.683 4.473 1.00 0.00 O ATOM 292 CB ARG A 15 3.147 -5.571 2.745 1.00 0.00 C ATOM 293 CG ARG A 15 4.633 -5.544 3.069 1.00 0.00 C ATOM 294 CD ARG A 15 5.218 -6.947 3.109 1.00 0.00 C ATOM 295 NE ARG A 15 5.826 -7.322 1.836 1.00 0.00 N ATOM 296 CZ ARG A 15 7.023 -6.900 1.434 1.00 0.00 C ATOM 297 NH1 ARG A 15 7.742 -6.090 2.201 1.00 0.00 N ATOM 298 NH2 ARG A 15 7.504 -7.290 0.261 1.00 0.00 N ATOM 0 H ARG A 15 3.144 -3.038 0.978 1.00 0.00 H new ATOM 0 HA ARG A 15 1.620 -4.279 1.966 1.00 0.00 H new ATOM 0 HB2 ARG A 15 2.628 -6.126 3.527 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.001 -6.120 1.815 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.159 -4.950 2.322 1.00 0.00 H new ATOM 0 HG3 ARG A 15 4.788 -5.056 4.031 1.00 0.00 H new ATOM 0 HD2 ARG A 15 5.966 -7.005 3.899 1.00 0.00 H new ATOM 0 HD3 ARG A 15 4.433 -7.660 3.360 1.00 0.00 H new ATOM 0 HE ARG A 15 5.303 -7.943 1.219 1.00 0.00 H new ATOM 0 HH11 ARG A 15 7.378 -5.787 3.105 1.00 0.00 H new ATOM 0 HH12 ARG A 15 8.658 -5.770 1.887 1.00 0.00 H new ATOM 0 HH21 ARG A 15 6.957 -7.913 -0.333 1.00 0.00 H new ATOM 0 HH22 ARG A 15 8.421 -6.967 -0.047 1.00 0.00 H new ATOM 312 N TYR A 16 1.021 -4.388 4.526 1.00 0.00 N ATOM 313 CA TYR A 16 0.410 -4.053 5.827 1.00 0.00 C ATOM 314 C TYR A 16 0.971 -2.771 6.455 1.00 0.00 C ATOM 315 O TYR A 16 0.236 -1.806 6.666 1.00 0.00 O ATOM 316 CB TYR A 16 0.554 -5.224 6.807 1.00 0.00 C ATOM 317 CG TYR A 16 1.957 -5.776 6.918 1.00 0.00 C ATOM 318 CD1 TYR A 16 2.465 -6.637 5.954 1.00 0.00 C ATOM 319 CD2 TYR A 16 2.775 -5.439 7.991 1.00 0.00 C ATOM 320 CE1 TYR A 16 3.748 -7.145 6.054 1.00 0.00 C ATOM 321 CE2 TYR A 16 4.057 -5.941 8.098 1.00 0.00 C ATOM 322 CZ TYR A 16 4.539 -6.794 7.127 1.00 0.00 C ATOM 323 OH TYR A 16 5.815 -7.296 7.228 1.00 0.00 O ATOM 0 H TYR A 16 0.612 -5.213 4.087 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.645 -3.866 5.626 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.225 -4.898 7.794 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.116 -6.026 6.497 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.848 -6.915 5.112 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.401 -4.773 8.754 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.128 -7.813 5.295 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.679 -5.667 8.937 1.00 0.00 H new ATOM 0 HH TYR A 16 6.239 -6.950 8.041 1.00 0.00 H new ATOM 333 N ARG A 17 2.267 -2.763 6.754 1.00 0.00 N ATOM 334 CA ARG A 17 2.903 -1.596 7.354 1.00 0.00 C ATOM 335 C ARG A 17 3.801 -0.885 6.347 1.00 0.00 C ATOM 336 O ARG A 17 3.296 -0.003 5.622 1.00 0.00 O ATOM 337 CB ARG A 17 3.718 -2.009 8.582 1.00 0.00 C ATOM 338 CG ARG A 17 2.963 -1.850 9.894 1.00 0.00 C ATOM 339 CD ARG A 17 2.454 -0.430 10.084 1.00 0.00 C ATOM 340 NE ARG A 17 1.001 -0.384 10.238 1.00 0.00 N ATOM 341 CZ ARG A 17 0.273 0.720 10.088 1.00 0.00 C ATOM 342 NH1 ARG A 17 0.857 1.872 9.781 1.00 0.00 N ATOM 343 NH2 ARG A 17 -1.042 0.673 10.247 1.00 0.00 N ATOM 344 OXT ARG A 17 5.005 -1.218 6.290 1.00 0.00 O ATOM 0 H ARG A 17 2.895 -3.550 6.591 1.00 0.00 H new ATOM 0 HA ARG A 17 2.119 -0.905 7.662 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.024 -3.049 8.472 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.629 -1.411 8.621 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.122 -2.543 9.916 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.617 -2.116 10.724 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.926 0.009 10.963 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.747 0.178 9.228 1.00 0.00 H new ATOM 0 HE ARG A 17 0.516 -1.250 10.475 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.869 1.914 9.659 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.294 2.715 9.667 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.496 -0.209 10.484 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.600 1.519 10.132 1.00 0.00 H new TER 358 ARG A 17