USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 163 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 3 TYR OH : rot 10:sc= 2.07 USER MOD Set 1.2: A 13 TYR OH : rot -89:sc= 1.61 USER MOD Single : A 1 LYS N :NH3+ 180:sc= -5.5! (180deg=-5.5!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -1.224 2.229 -5.005 1.00 0.00 N ATOM 2 CA LYS A 1 -2.140 3.393 -5.032 1.00 0.00 C ATOM 3 C LYS A 1 -3.469 3.058 -4.357 1.00 0.00 C ATOM 4 O LYS A 1 -4.525 3.143 -4.984 1.00 0.00 O ATOM 5 CB LYS A 1 -2.387 3.800 -6.492 1.00 0.00 C ATOM 6 CG LYS A 1 -1.254 3.445 -7.444 1.00 0.00 C ATOM 7 CD LYS A 1 -0.044 4.342 -7.235 1.00 0.00 C ATOM 8 CE LYS A 1 1.078 3.997 -8.201 1.00 0.00 C ATOM 9 NZ LYS A 1 1.766 5.215 -8.711 1.00 0.00 N ATOM 0 H1 LYS A 1 -0.328 2.481 -5.469 1.00 0.00 H new ATOM 0 H2 LYS A 1 -1.038 1.956 -4.019 1.00 0.00 H new ATOM 0 H3 LYS A 1 -1.662 1.431 -5.508 1.00 0.00 H new ATOM 0 HA LYS A 1 -1.681 4.217 -4.486 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -3.302 3.320 -6.840 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.556 4.876 -6.533 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -0.966 2.404 -7.295 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.601 3.536 -8.473 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.334 5.384 -7.370 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.313 4.241 -6.210 1.00 0.00 H new ATOM 0 HE2 LYS A 1 1.802 3.353 -7.701 1.00 0.00 H new ATOM 0 HE3 LYS A 1 0.673 3.431 -9.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 2.524 4.937 -9.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.081 5.817 -9.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 2.174 5.743 -7.913 1.00 0.00 H new ATOM 25 N TRP A 2 -3.425 2.676 -3.079 1.00 0.00 N ATOM 26 CA TRP A 2 -4.636 2.336 -2.358 1.00 0.00 C ATOM 27 C TRP A 2 -5.664 3.474 -2.457 1.00 0.00 C ATOM 28 O TRP A 2 -6.409 3.563 -3.432 1.00 0.00 O ATOM 29 CB TRP A 2 -4.254 2.005 -0.910 1.00 0.00 C ATOM 30 CG TRP A 2 -5.361 1.994 0.102 1.00 0.00 C ATOM 31 CD1 TRP A 2 -5.202 2.047 1.456 1.00 0.00 C ATOM 32 CD2 TRP A 2 -6.768 1.926 -0.134 1.00 0.00 C ATOM 33 NE1 TRP A 2 -6.423 2.043 2.077 1.00 0.00 N ATOM 34 CE2 TRP A 2 -7.403 1.962 1.123 1.00 0.00 C ATOM 35 CE3 TRP A 2 -7.554 1.848 -1.279 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -8.788 1.923 1.258 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -8.918 1.810 -1.146 1.00 0.00 C ATOM 38 CH2 TRP A 2 -9.530 1.851 0.111 1.00 0.00 C ATOM 0 H TRP A 2 -2.567 2.597 -2.533 1.00 0.00 H new ATOM 0 HA TRP A 2 -5.115 1.461 -2.799 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -3.778 1.025 -0.901 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -3.505 2.726 -0.584 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -4.250 2.086 1.965 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.577 2.092 3.084 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -7.097 1.818 -2.257 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -9.258 1.949 2.230 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -9.533 1.747 -2.031 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -10.608 1.825 0.177 1.00 0.00 H new ATOM 49 N TYR A 3 -5.710 4.320 -1.442 1.00 0.00 N ATOM 50 CA TYR A 3 -6.663 5.437 -1.403 1.00 0.00 C ATOM 51 C TYR A 3 -5.972 6.805 -1.257 1.00 0.00 C ATOM 52 O TYR A 3 -5.103 7.151 -2.057 1.00 0.00 O ATOM 53 CB TYR A 3 -7.683 5.221 -0.274 1.00 0.00 C ATOM 54 CG TYR A 3 -7.075 4.956 1.092 1.00 0.00 C ATOM 55 CD1 TYR A 3 -5.700 5.008 1.300 1.00 0.00 C ATOM 56 CD2 TYR A 3 -7.883 4.614 2.167 1.00 0.00 C ATOM 57 CE1 TYR A 3 -5.150 4.722 2.530 1.00 0.00 C ATOM 58 CE2 TYR A 3 -7.343 4.337 3.407 1.00 0.00 C ATOM 59 CZ TYR A 3 -5.977 4.387 3.583 1.00 0.00 C ATOM 60 OH TYR A 3 -5.437 4.094 4.814 1.00 0.00 O ATOM 0 H TYR A 3 -5.100 4.261 -0.627 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.181 5.452 -2.362 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.322 6.102 -0.207 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.325 4.381 -0.539 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.051 5.278 0.480 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.953 4.564 2.031 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -4.080 4.760 2.669 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -7.988 4.082 4.235 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.483 4.320 4.815 1.00 0.00 H new ATOM 70 N PHE A 4 -6.392 7.596 -0.259 1.00 0.00 N ATOM 71 CA PHE A 4 -5.859 8.938 -0.034 1.00 0.00 C ATOM 72 C PHE A 4 -4.354 9.038 -0.273 1.00 0.00 C ATOM 73 O PHE A 4 -3.888 10.005 -0.878 1.00 0.00 O ATOM 74 CB PHE A 4 -6.233 9.428 1.371 1.00 0.00 C ATOM 75 CG PHE A 4 -5.384 8.899 2.495 1.00 0.00 C ATOM 76 CD1 PHE A 4 -5.605 7.634 3.015 1.00 0.00 C ATOM 77 CD2 PHE A 4 -4.385 9.680 3.049 1.00 0.00 C ATOM 78 CE1 PHE A 4 -4.841 7.158 4.065 1.00 0.00 C ATOM 79 CE2 PHE A 4 -3.619 9.212 4.099 1.00 0.00 C ATOM 80 CZ PHE A 4 -3.847 7.948 4.607 1.00 0.00 C ATOM 0 H PHE A 4 -7.110 7.320 0.411 1.00 0.00 H new ATOM 0 HA PHE A 4 -6.320 9.591 -0.775 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -6.180 10.517 1.382 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -7.271 9.157 1.566 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -6.383 7.013 2.596 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.202 10.669 2.655 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.022 6.169 4.460 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.843 9.833 4.522 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.249 7.578 5.427 1.00 0.00 H new ATOM 90 N ARG A 5 -3.592 8.053 0.178 1.00 0.00 N ATOM 91 CA ARG A 5 -2.150 8.081 -0.030 1.00 0.00 C ATOM 92 C ARG A 5 -1.836 7.870 -1.494 1.00 0.00 C ATOM 93 O ARG A 5 -1.012 8.582 -2.068 1.00 0.00 O ATOM 94 CB ARG A 5 -1.453 7.046 0.847 1.00 0.00 C ATOM 95 CG ARG A 5 -1.420 7.441 2.314 1.00 0.00 C ATOM 96 CD ARG A 5 -0.794 8.817 2.514 1.00 0.00 C ATOM 97 NE ARG A 5 -1.701 9.913 2.143 1.00 0.00 N ATOM 98 CZ ARG A 5 -1.569 11.162 2.584 1.00 0.00 C ATOM 99 NH1 ARG A 5 -0.596 11.479 3.429 1.00 0.00 N ATOM 100 NH2 ARG A 5 -2.412 12.101 2.176 1.00 0.00 N ATOM 0 H ARG A 5 -3.939 7.237 0.682 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.770 9.060 0.263 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.963 6.088 0.745 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.433 6.903 0.491 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.434 7.441 2.714 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.855 6.699 2.878 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.502 8.930 3.558 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.116 8.887 1.919 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.475 9.705 1.512 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.058 10.763 3.746 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -0.502 12.439 3.762 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.161 11.866 1.525 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.311 13.058 2.514 1.00 0.00 H new ATOM 114 N VAL A 6 -2.537 6.918 -2.101 1.00 0.00 N ATOM 115 CA VAL A 6 -2.391 6.626 -3.522 1.00 0.00 C ATOM 116 C VAL A 6 -1.036 7.087 -4.075 1.00 0.00 C ATOM 117 O VAL A 6 -0.963 8.007 -4.890 1.00 0.00 O ATOM 118 CB VAL A 6 -3.538 7.302 -4.307 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.751 8.731 -3.811 1.00 0.00 C ATOM 120 CG2 VAL A 6 -3.280 7.269 -5.810 1.00 0.00 C ATOM 0 H VAL A 6 -3.220 6.329 -1.624 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.438 5.544 -3.645 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.453 6.737 -4.126 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.562 9.194 -4.373 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.007 8.714 -2.752 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.836 9.306 -3.954 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.106 7.753 -6.332 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.352 7.796 -6.032 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -3.197 6.234 -6.142 1.00 0.00 H new ATOM 130 N TYR A 7 0.032 6.450 -3.617 1.00 0.00 N ATOM 131 CA TYR A 7 1.372 6.800 -4.063 1.00 0.00 C ATOM 132 C TYR A 7 2.314 5.607 -3.955 1.00 0.00 C ATOM 133 O TYR A 7 3.528 5.773 -3.845 1.00 0.00 O ATOM 134 CB TYR A 7 1.905 7.971 -3.234 1.00 0.00 C ATOM 135 CG TYR A 7 2.398 7.578 -1.856 1.00 0.00 C ATOM 136 CD1 TYR A 7 1.576 6.889 -0.975 1.00 0.00 C ATOM 137 CD2 TYR A 7 3.682 7.899 -1.440 1.00 0.00 C ATOM 138 CE1 TYR A 7 2.020 6.529 0.283 1.00 0.00 C ATOM 139 CE2 TYR A 7 4.136 7.543 -0.183 1.00 0.00 C ATOM 140 CZ TYR A 7 3.300 6.858 0.674 1.00 0.00 C ATOM 141 OH TYR A 7 3.746 6.502 1.926 1.00 0.00 O ATOM 0 H TYR A 7 -0.003 5.690 -2.938 1.00 0.00 H new ATOM 0 HA TYR A 7 1.320 7.095 -5.111 1.00 0.00 H new ATOM 0 HB2 TYR A 7 2.721 8.446 -3.778 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.116 8.716 -3.128 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.572 6.630 -1.278 1.00 0.00 H new ATOM 0 HD2 TYR A 7 4.338 8.436 -2.109 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.368 5.993 0.956 1.00 0.00 H new ATOM 0 HE2 TYR A 7 5.139 7.800 0.126 1.00 0.00 H new ATOM 0 HH TYR A 7 4.670 6.808 2.043 1.00 0.00 H new ATOM 151 N TYR A 8 1.749 4.404 -3.972 1.00 0.00 N ATOM 152 CA TYR A 8 2.552 3.197 -3.859 1.00 0.00 C ATOM 153 C TYR A 8 2.078 2.109 -4.842 1.00 0.00 C ATOM 154 O TYR A 8 2.496 2.093 -5.999 1.00 0.00 O ATOM 155 CB TYR A 8 2.524 2.708 -2.399 1.00 0.00 C ATOM 156 CG TYR A 8 2.585 1.207 -2.239 1.00 0.00 C ATOM 157 CD1 TYR A 8 3.454 0.451 -3.009 1.00 0.00 C ATOM 158 CD2 TYR A 8 1.754 0.545 -1.346 1.00 0.00 C ATOM 159 CE1 TYR A 8 3.493 -0.916 -2.897 1.00 0.00 C ATOM 160 CE2 TYR A 8 1.793 -0.821 -1.223 1.00 0.00 C ATOM 161 CZ TYR A 8 2.660 -1.554 -2.004 1.00 0.00 C ATOM 162 OH TYR A 8 2.701 -2.924 -1.883 1.00 0.00 O ATOM 0 H TYR A 8 0.746 4.242 -4.062 1.00 0.00 H new ATOM 0 HA TYR A 8 3.583 3.424 -4.132 1.00 0.00 H new ATOM 0 HB2 TYR A 8 3.364 3.152 -1.864 1.00 0.00 H new ATOM 0 HB3 TYR A 8 1.614 3.075 -1.924 1.00 0.00 H new ATOM 0 HD1 TYR A 8 4.111 0.946 -3.709 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.066 1.114 -0.738 1.00 0.00 H new ATOM 0 HE1 TYR A 8 4.175 -1.490 -3.507 1.00 0.00 H new ATOM 0 HE2 TYR A 8 1.146 -1.320 -0.516 1.00 0.00 H new ATOM 0 HH TYR A 8 2.051 -3.212 -1.209 1.00 0.00 H new ATOM 172 N ARG A 9 1.212 1.207 -4.374 1.00 0.00 N ATOM 173 CA ARG A 9 0.687 0.117 -5.190 1.00 0.00 C ATOM 174 C ARG A 9 -0.588 -0.415 -4.562 1.00 0.00 C ATOM 175 O ARG A 9 -1.669 -0.347 -5.145 1.00 0.00 O ATOM 176 CB ARG A 9 1.689 -1.036 -5.334 1.00 0.00 C ATOM 177 CG ARG A 9 3.029 -0.647 -5.945 1.00 0.00 C ATOM 178 CD ARG A 9 2.907 -0.380 -7.438 1.00 0.00 C ATOM 179 NE ARG A 9 4.061 -0.885 -8.179 1.00 0.00 N ATOM 180 CZ ARG A 9 4.360 -2.177 -8.296 1.00 0.00 C ATOM 181 NH1 ARG A 9 3.591 -3.097 -7.728 1.00 0.00 N ATOM 182 NH2 ARG A 9 5.431 -2.549 -8.983 1.00 0.00 N ATOM 0 H ARG A 9 0.857 1.214 -3.418 1.00 0.00 H new ATOM 0 HA ARG A 9 0.492 0.519 -6.184 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.867 -1.469 -4.350 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.238 -1.815 -5.948 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.413 0.243 -5.446 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.752 -1.445 -5.775 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.999 -0.849 -7.817 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.807 0.692 -7.608 1.00 0.00 H new ATOM 0 HE ARG A 9 4.673 -0.208 -8.633 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.766 -2.816 -7.198 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.825 -4.085 -7.821 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.025 -1.846 -9.421 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.661 -3.539 -9.073 1.00 0.00 H new ATOM 196 N GLY A 10 -0.440 -0.927 -3.351 1.00 0.00 N ATOM 197 CA GLY A 10 -1.564 -1.452 -2.616 1.00 0.00 C ATOM 198 C GLY A 10 -1.269 -1.558 -1.140 1.00 0.00 C ATOM 199 O GLY A 10 -1.349 -2.639 -0.556 1.00 0.00 O ATOM 0 H GLY A 10 0.452 -0.987 -2.861 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.430 -0.808 -2.768 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.826 -2.436 -3.006 1.00 0.00 H new ATOM 203 N ILE A 11 -0.915 -0.419 -0.551 1.00 0.00 N ATOM 204 CA ILE A 11 -0.583 -0.323 0.867 1.00 0.00 C ATOM 205 C ILE A 11 -1.240 -1.418 1.699 1.00 0.00 C ATOM 206 O ILE A 11 -0.581 -2.367 2.123 1.00 0.00 O ATOM 207 CB ILE A 11 -0.995 1.038 1.470 1.00 0.00 C ATOM 208 CG1 ILE A 11 -1.713 1.924 0.456 1.00 0.00 C ATOM 209 CG2 ILE A 11 0.208 1.744 2.080 1.00 0.00 C ATOM 210 CD1 ILE A 11 -0.856 2.981 -0.171 1.00 0.00 C ATOM 0 H ILE A 11 -0.850 0.469 -1.048 1.00 0.00 H new ATOM 0 HA ILE A 11 0.500 -0.436 0.908 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.710 0.839 2.268 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.122 1.292 -0.333 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.558 2.406 0.949 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.105 2.700 2.499 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.632 1.124 2.870 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.960 1.914 1.309 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.451 3.560 -0.877 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.468 3.642 0.604 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.025 2.511 -0.697 1.00 0.00 H new ATOM 222 N TYR A 12 -2.536 -1.262 1.956 1.00 0.00 N ATOM 223 CA TYR A 12 -3.259 -2.223 2.770 1.00 0.00 C ATOM 224 C TYR A 12 -2.566 -2.369 4.122 1.00 0.00 C ATOM 225 O TYR A 12 -2.676 -3.399 4.788 1.00 0.00 O ATOM 226 CB TYR A 12 -3.341 -3.575 2.059 1.00 0.00 C ATOM 227 CG TYR A 12 -4.742 -3.943 1.627 1.00 0.00 C ATOM 228 CD1 TYR A 12 -5.544 -3.033 0.951 1.00 0.00 C ATOM 229 CD2 TYR A 12 -5.265 -5.201 1.899 1.00 0.00 C ATOM 230 CE1 TYR A 12 -6.827 -3.367 0.557 1.00 0.00 C ATOM 231 CE2 TYR A 12 -6.545 -5.541 1.508 1.00 0.00 C ATOM 232 CZ TYR A 12 -7.322 -4.622 0.839 1.00 0.00 C ATOM 233 OH TYR A 12 -8.599 -4.957 0.449 1.00 0.00 O ATOM 0 H TYR A 12 -3.100 -0.484 1.613 1.00 0.00 H new ATOM 0 HA TYR A 12 -4.276 -1.863 2.928 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.692 -3.556 1.183 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -2.958 -4.350 2.723 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -5.160 -2.048 0.729 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -4.660 -5.925 2.425 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -7.438 -2.648 0.031 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -6.935 -6.524 1.726 1.00 0.00 H new ATOM 0 HH TYR A 12 -8.794 -5.878 0.723 1.00 0.00 H new ATOM 243 N TYR A 13 -1.838 -1.320 4.511 1.00 0.00 N ATOM 244 CA TYR A 13 -1.110 -1.307 5.768 1.00 0.00 C ATOM 245 C TYR A 13 -2.040 -1.584 6.946 1.00 0.00 C ATOM 246 O TYR A 13 -1.604 -2.052 7.997 1.00 0.00 O ATOM 247 CB TYR A 13 -0.390 0.033 5.950 1.00 0.00 C ATOM 248 CG TYR A 13 -1.312 1.221 6.116 1.00 0.00 C ATOM 249 CD1 TYR A 13 -1.875 1.516 7.351 1.00 0.00 C ATOM 250 CD2 TYR A 13 -1.612 2.058 5.040 1.00 0.00 C ATOM 251 CE1 TYR A 13 -2.710 2.604 7.516 1.00 0.00 C ATOM 252 CE2 TYR A 13 -2.446 3.150 5.201 1.00 0.00 C ATOM 253 CZ TYR A 13 -2.991 3.418 6.438 1.00 0.00 C ATOM 254 OH TYR A 13 -3.820 4.504 6.602 1.00 0.00 O ATOM 0 H TYR A 13 -1.741 -0.465 3.964 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.365 -2.102 5.739 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.259 -0.033 6.824 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.254 0.206 5.087 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.656 0.883 8.198 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.187 1.850 4.069 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.140 2.816 8.483 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.669 3.790 4.360 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.749 4.234 6.444 1.00 0.00 H new ATOM 264 N ARG A 14 -3.327 -1.301 6.760 1.00 0.00 N ATOM 265 CA ARG A 14 -4.319 -1.534 7.801 1.00 0.00 C ATOM 266 C ARG A 14 -5.138 -2.781 7.489 1.00 0.00 C ATOM 267 O ARG A 14 -5.273 -3.674 8.327 1.00 0.00 O ATOM 268 CB ARG A 14 -5.244 -0.322 7.937 1.00 0.00 C ATOM 269 CG ARG A 14 -4.911 0.571 9.120 1.00 0.00 C ATOM 270 CD ARG A 14 -5.921 1.698 9.263 1.00 0.00 C ATOM 271 NE ARG A 14 -5.273 3.000 9.401 1.00 0.00 N ATOM 272 CZ ARG A 14 -4.636 3.399 10.499 1.00 0.00 C ATOM 273 NH1 ARG A 14 -4.558 2.601 11.557 1.00 0.00 N ATOM 274 NH2 ARG A 14 -4.076 4.600 10.538 1.00 0.00 N ATOM 0 H ARG A 14 -3.705 -0.910 5.897 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.795 -1.686 8.745 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.192 0.268 7.022 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.272 -0.670 8.034 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.894 -0.023 10.034 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.912 0.989 8.993 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.577 1.710 8.392 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.550 1.512 10.133 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.311 3.641 8.609 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -4.988 1.676 11.531 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -4.068 2.913 12.396 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.134 5.216 9.727 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.587 4.908 11.379 1.00 0.00 H new ATOM 288 N ARG A 15 -5.674 -2.838 6.275 1.00 0.00 N ATOM 289 CA ARG A 15 -6.472 -3.981 5.846 1.00 0.00 C ATOM 290 C ARG A 15 -5.599 -5.229 5.760 1.00 0.00 C ATOM 291 O ARG A 15 -5.809 -6.198 6.487 1.00 0.00 O ATOM 292 CB ARG A 15 -7.125 -3.707 4.487 1.00 0.00 C ATOM 293 CG ARG A 15 -7.576 -2.264 4.302 1.00 0.00 C ATOM 294 CD ARG A 15 -8.715 -2.158 3.299 1.00 0.00 C ATOM 295 NE ARG A 15 -9.856 -1.426 3.841 1.00 0.00 N ATOM 296 CZ ARG A 15 -9.819 -0.139 4.179 1.00 0.00 C ATOM 297 NH1 ARG A 15 -8.702 0.562 4.032 1.00 0.00 N ATOM 298 NH2 ARG A 15 -10.903 0.449 4.664 1.00 0.00 N ATOM 0 H ARG A 15 -5.571 -2.107 5.571 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.259 -4.145 6.582 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.418 -3.961 3.697 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -7.986 -4.365 4.369 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -7.896 -1.856 5.261 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.735 -1.660 3.963 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -8.359 -1.659 2.398 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -9.033 -3.158 3.005 1.00 0.00 H new ATOM 0 HE ARG A 15 -10.733 -1.931 3.968 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -7.865 0.115 3.658 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -8.681 1.548 4.293 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -11.765 -0.085 4.778 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -10.876 1.435 4.923 1.00 0.00 H new ATOM 312 N TYR A 16 -4.612 -5.185 4.871 1.00 0.00 N ATOM 313 CA TYR A 16 -3.692 -6.300 4.687 1.00 0.00 C ATOM 314 C TYR A 16 -4.431 -7.563 4.254 1.00 0.00 C ATOM 315 O TYR A 16 -5.295 -8.069 4.970 1.00 0.00 O ATOM 316 CB TYR A 16 -2.915 -6.560 5.979 1.00 0.00 C ATOM 317 CG TYR A 16 -1.521 -7.096 5.746 1.00 0.00 C ATOM 318 CD1 TYR A 16 -0.495 -6.259 5.327 1.00 0.00 C ATOM 319 CD2 TYR A 16 -1.231 -8.442 5.941 1.00 0.00 C ATOM 320 CE1 TYR A 16 0.782 -6.746 5.112 1.00 0.00 C ATOM 321 CE2 TYR A 16 0.043 -8.935 5.729 1.00 0.00 C ATOM 322 CZ TYR A 16 1.044 -8.084 5.314 1.00 0.00 C ATOM 323 OH TYR A 16 2.313 -8.572 5.100 1.00 0.00 O ATOM 0 H TYR A 16 -4.429 -4.385 4.265 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.992 -6.032 3.896 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.849 -5.632 6.547 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.471 -7.270 6.592 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.697 -5.210 5.166 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -2.014 -9.113 6.263 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.569 -6.081 4.788 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.253 -9.982 5.888 1.00 0.00 H new ATOM 0 HH TYR A 16 2.330 -9.534 5.288 1.00 0.00 H new