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 Set 1.1: A 7 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ 163:sc= -0.52 (180deg=-1.23!) USER MOD Single : A 1 LYS NZ :NH3+ -159:sc= -0.0231 (180deg=-0.174) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot -40:sc= -1.11 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -1.500 -11.709 2.624 1.00 0.00 N ATOM 2 CA LYS A 1 -2.675 -10.855 2.307 1.00 0.00 C ATOM 3 C LYS A 1 -2.413 -9.398 2.674 1.00 0.00 C ATOM 4 O LYS A 1 -2.931 -8.893 3.670 1.00 0.00 O ATOM 5 CB LYS A 1 -3.902 -11.382 3.064 1.00 0.00 C ATOM 6 CG LYS A 1 -3.600 -11.910 4.462 1.00 0.00 C ATOM 7 CD LYS A 1 -3.712 -10.817 5.513 1.00 0.00 C ATOM 8 CE LYS A 1 -2.342 -10.355 5.984 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.643 -11.404 6.776 1.00 0.00 N ATOM 0 H1 LYS A 1 -1.791 -12.707 2.641 1.00 0.00 H new ATOM 0 H2 LYS A 1 -0.767 -11.574 1.899 1.00 0.00 H new ATOM 0 H3 LYS A 1 -1.119 -11.444 3.555 1.00 0.00 H new ATOM 0 HA LYS A 1 -2.859 -10.898 1.234 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.637 -10.581 3.142 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.360 -12.179 2.479 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.291 -12.718 4.703 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -2.595 -12.333 4.482 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -4.261 -9.970 5.102 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -4.285 -11.186 6.364 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.733 -10.086 5.121 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.451 -9.455 6.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -0.908 -10.962 7.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -2.329 -11.893 7.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.203 -12.091 6.131 1.00 0.00 H new ATOM 25 N TRP A 2 -1.605 -8.725 1.861 1.00 0.00 N ATOM 26 CA TRP A 2 -1.269 -7.336 2.085 1.00 0.00 C ATOM 27 C TRP A 2 -2.520 -6.448 2.029 1.00 0.00 C ATOM 28 O TRP A 2 -3.618 -6.886 2.372 1.00 0.00 O ATOM 29 CB TRP A 2 -0.266 -6.919 1.016 1.00 0.00 C ATOM 30 CG TRP A 2 -0.898 -6.656 -0.302 1.00 0.00 C ATOM 31 CD1 TRP A 2 -2.073 -7.152 -0.766 1.00 0.00 C ATOM 32 CD2 TRP A 2 -0.381 -5.818 -1.317 1.00 0.00 C ATOM 33 NE1 TRP A 2 -2.322 -6.657 -2.016 1.00 0.00 N ATOM 34 CE2 TRP A 2 -1.290 -5.833 -2.381 1.00 0.00 C ATOM 35 CE3 TRP A 2 0.768 -5.057 -1.414 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -1.082 -5.101 -3.547 1.00 0.00 C ATOM 37 CZ3 TRP A 2 0.985 -4.327 -2.566 1.00 0.00 C ATOM 38 CH2 TRP A 2 0.062 -4.351 -3.620 1.00 0.00 C ATOM 0 H TRP A 2 -1.169 -9.131 1.033 1.00 0.00 H new ATOM 0 HA TRP A 2 -0.836 -7.216 3.078 1.00 0.00 H new ATOM 0 HB2 TRP A 2 0.258 -6.022 1.347 1.00 0.00 H new ATOM 0 HB3 TRP A 2 0.483 -7.702 0.903 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -2.715 -7.835 -0.229 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -3.143 -6.867 -2.584 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.483 -5.033 -0.605 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -1.793 -5.124 -4.360 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.880 -3.729 -2.656 1.00 0.00 H new ATOM 0 HH2 TRP A 2 0.256 -3.767 -4.507 1.00 0.00 H new ATOM 49 N TYR A 3 -2.342 -5.203 1.584 1.00 0.00 N ATOM 50 CA TYR A 3 -3.445 -4.262 1.468 1.00 0.00 C ATOM 51 C TYR A 3 -3.721 -3.909 0.014 1.00 0.00 C ATOM 52 O TYR A 3 -4.633 -4.470 -0.590 1.00 0.00 O ATOM 53 CB TYR A 3 -3.166 -2.991 2.283 1.00 0.00 C ATOM 54 CG TYR A 3 -1.761 -2.908 2.833 1.00 0.00 C ATOM 55 CD1 TYR A 3 -1.396 -3.609 3.974 1.00 0.00 C ATOM 56 CD2 TYR A 3 -0.800 -2.128 2.205 1.00 0.00 C ATOM 57 CE1 TYR A 3 -0.110 -3.537 4.475 1.00 0.00 C ATOM 58 CE2 TYR A 3 0.488 -2.050 2.700 1.00 0.00 C ATOM 59 CZ TYR A 3 0.828 -2.757 3.835 1.00 0.00 C ATOM 60 OH TYR A 3 2.110 -2.683 4.330 1.00 0.00 O ATOM 0 H TYR A 3 -1.438 -4.827 1.298 1.00 0.00 H new ATOM 0 HA TYR A 3 -4.334 -4.746 1.872 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.350 -2.121 1.653 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.873 -2.941 3.111 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -2.129 -4.221 4.479 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -1.063 -1.574 1.316 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.158 -4.089 5.364 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.225 -1.438 2.201 1.00 0.00 H new ATOM 0 HH TYR A 3 2.647 -2.092 3.762 1.00 0.00 H new ATOM 70 N PHE A 4 -2.946 -2.957 -0.523 1.00 0.00 N ATOM 71 CA PHE A 4 -3.095 -2.468 -1.910 1.00 0.00 C ATOM 72 C PHE A 4 -3.127 -0.929 -1.923 1.00 0.00 C ATOM 73 O PHE A 4 -2.473 -0.283 -1.103 1.00 0.00 O ATOM 74 CB PHE A 4 -4.376 -3.010 -2.571 1.00 0.00 C ATOM 75 CG PHE A 4 -5.637 -2.372 -2.044 1.00 0.00 C ATOM 76 CD1 PHE A 4 -5.730 -1.974 -0.718 1.00 0.00 C ATOM 77 CD2 PHE A 4 -6.720 -2.161 -2.877 1.00 0.00 C ATOM 78 CE1 PHE A 4 -6.870 -1.383 -0.234 1.00 0.00 C ATOM 79 CE2 PHE A 4 -7.871 -1.566 -2.398 1.00 0.00 C ATOM 80 CZ PHE A 4 -7.947 -1.175 -1.073 1.00 0.00 C ATOM 0 H PHE A 4 -2.193 -2.499 -0.009 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.239 -2.829 -2.480 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -4.318 -2.847 -3.647 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.429 -4.087 -2.414 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.891 -2.132 -0.056 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -6.666 -2.464 -3.912 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -6.925 -1.081 0.801 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -8.711 -1.406 -3.057 1.00 0.00 H new ATOM 0 HZ PHE A 4 -8.845 -0.709 -0.696 1.00 0.00 H new ATOM 90 N ARG A 5 -3.903 -0.346 -2.848 1.00 0.00 N ATOM 91 CA ARG A 5 -4.025 1.107 -2.947 1.00 0.00 C ATOM 92 C ARG A 5 -4.726 1.677 -1.720 1.00 0.00 C ATOM 93 O ARG A 5 -5.949 1.817 -1.697 1.00 0.00 O ATOM 94 CB ARG A 5 -4.807 1.512 -4.200 1.00 0.00 C ATOM 95 CG ARG A 5 -4.654 0.553 -5.371 1.00 0.00 C ATOM 96 CD ARG A 5 -4.385 1.296 -6.672 1.00 0.00 C ATOM 97 NE ARG A 5 -3.636 0.480 -7.625 1.00 0.00 N ATOM 98 CZ ARG A 5 -2.933 0.983 -8.639 1.00 0.00 C ATOM 99 NH1 ARG A 5 -2.888 2.295 -8.840 1.00 0.00 N ATOM 100 NH2 ARG A 5 -2.273 0.172 -9.454 1.00 0.00 N ATOM 0 H ARG A 5 -4.453 -0.862 -3.535 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.015 1.512 -3.009 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.864 1.590 -3.945 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.481 2.504 -4.513 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.836 -0.139 -5.171 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.560 -0.045 -5.473 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.332 1.598 -7.119 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.828 2.208 -6.460 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.652 -0.533 -7.507 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.393 2.924 -8.216 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.348 2.674 -9.618 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.304 -0.837 -9.305 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.735 0.557 -10.230 1.00 0.00 H new ATOM 114 N VAL A 6 -3.943 2.008 -0.710 1.00 0.00 N ATOM 115 CA VAL A 6 -4.468 2.572 0.528 1.00 0.00 C ATOM 116 C VAL A 6 -3.647 3.771 0.942 1.00 0.00 C ATOM 117 O VAL A 6 -3.583 4.127 2.118 1.00 0.00 O ATOM 118 CB VAL A 6 -4.390 1.561 1.669 1.00 0.00 C ATOM 119 CG1 VAL A 6 -5.240 2.009 2.849 1.00 0.00 C ATOM 120 CG2 VAL A 6 -4.794 0.177 1.195 1.00 0.00 C ATOM 0 H VAL A 6 -2.929 1.896 -0.720 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.505 2.850 0.341 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.354 1.508 2.005 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.168 1.273 3.649 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.882 2.973 3.210 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.279 2.103 2.534 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.730 -0.525 2.026 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.818 0.205 0.821 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.125 -0.144 0.397 1.00 0.00 H new ATOM 130 N TYR A 7 -2.986 4.354 -0.028 1.00 0.00 N ATOM 131 CA TYR A 7 -2.121 5.476 0.216 1.00 0.00 C ATOM 132 C TYR A 7 -2.811 6.796 -0.020 1.00 0.00 C ATOM 133 O TYR A 7 -2.343 7.827 0.439 1.00 0.00 O ATOM 134 CB TYR A 7 -0.928 5.349 -0.712 1.00 0.00 C ATOM 135 CG TYR A 7 -1.073 6.077 -2.055 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.313 6.197 -2.700 1.00 0.00 C ATOM 137 CD2 TYR A 7 0.037 6.639 -2.686 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.429 6.847 -3.913 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.081 7.292 -3.899 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.312 7.391 -4.507 1.00 0.00 C ATOM 141 OH TYR A 7 -1.429 8.040 -5.714 1.00 0.00 O ATOM 0 H TYR A 7 -3.034 4.063 -1.005 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.817 5.464 1.263 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.046 5.734 -0.200 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.748 4.292 -0.906 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.193 5.773 -2.239 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.007 6.563 -2.218 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.392 6.928 -4.394 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.791 7.723 -4.368 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.549 8.367 -5.996 1.00 0.00 H new ATOM 151 N TYR A 8 -3.905 6.760 -0.762 1.00 0.00 N ATOM 152 CA TYR A 8 -4.632 7.959 -1.097 1.00 0.00 C ATOM 153 C TYR A 8 -3.687 9.066 -1.576 1.00 0.00 C ATOM 154 O TYR A 8 -3.578 9.336 -2.773 1.00 0.00 O ATOM 155 CB TYR A 8 -5.451 8.407 0.093 1.00 0.00 C ATOM 156 CG TYR A 8 -4.916 7.969 1.449 1.00 0.00 C ATOM 157 CD1 TYR A 8 -5.263 6.733 1.978 1.00 0.00 C ATOM 158 CD2 TYR A 8 -4.076 8.788 2.202 1.00 0.00 C ATOM 159 CE1 TYR A 8 -4.787 6.321 3.209 1.00 0.00 C ATOM 160 CE2 TYR A 8 -3.601 8.385 3.429 1.00 0.00 C ATOM 161 CZ TYR A 8 -3.956 7.152 3.931 1.00 0.00 C ATOM 162 OH TYR A 8 -3.482 6.749 5.158 1.00 0.00 O ATOM 0 H TYR A 8 -4.306 5.903 -1.143 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.309 7.741 -1.923 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.516 9.495 0.080 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.466 8.025 -0.020 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.917 6.081 1.417 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.793 9.756 1.816 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.064 5.354 3.603 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.951 9.034 3.997 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.909 7.450 5.534 1.00 0.00 H new ATOM 172 N ARG A 9 -3.003 9.677 -0.630 1.00 0.00 N ATOM 173 CA ARG A 9 -2.049 10.735 -0.898 1.00 0.00 C ATOM 174 C ARG A 9 -0.802 10.529 -0.038 1.00 0.00 C ATOM 175 O ARG A 9 -0.153 11.490 0.381 1.00 0.00 O ATOM 176 CB ARG A 9 -2.672 12.100 -0.585 1.00 0.00 C ATOM 177 CG ARG A 9 -4.084 12.032 -0.019 1.00 0.00 C ATOM 178 CD ARG A 9 -5.119 11.954 -1.129 1.00 0.00 C ATOM 179 NE ARG A 9 -6.411 11.472 -0.646 1.00 0.00 N ATOM 180 CZ ARG A 9 -7.361 10.980 -1.439 1.00 0.00 C ATOM 181 NH1 ARG A 9 -7.168 10.907 -2.750 1.00 0.00 N ATOM 182 NH2 ARG A 9 -8.505 10.560 -0.918 1.00 0.00 N ATOM 0 H ARG A 9 -3.095 9.450 0.360 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.773 10.706 -1.952 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.033 12.623 0.127 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.688 12.696 -1.497 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.177 11.161 0.630 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.274 12.911 0.598 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.245 12.940 -1.576 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.757 11.292 -1.915 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.596 11.515 0.356 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.289 11.229 -3.155 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.899 10.529 -3.353 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.657 10.614 0.089 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.234 10.183 -1.524 1.00 0.00 H new ATOM 196 N GLY A 10 -0.491 9.267 0.238 1.00 0.00 N ATOM 197 CA GLY A 10 0.651 8.937 1.066 1.00 0.00 C ATOM 198 C GLY A 10 1.861 8.503 0.265 1.00 0.00 C ATOM 199 O GLY A 10 2.588 9.339 -0.273 1.00 0.00 O ATOM 0 H GLY A 10 -1.016 8.461 -0.101 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.916 9.804 1.672 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.374 8.139 1.755 1.00 0.00 H new ATOM 203 N ILE A 11 2.084 7.193 0.189 1.00 0.00 N ATOM 204 CA ILE A 11 3.222 6.664 -0.552 1.00 0.00 C ATOM 205 C ILE A 11 3.165 5.128 -0.689 1.00 0.00 C ATOM 206 O ILE A 11 4.146 4.423 -0.482 1.00 0.00 O ATOM 207 CB ILE A 11 4.563 7.158 0.071 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.673 7.184 -0.981 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.987 6.349 1.286 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.768 5.912 -1.782 1.00 0.00 C ATOM 0 H ILE A 11 1.496 6.485 0.628 1.00 0.00 H new ATOM 0 HA ILE A 11 3.169 7.055 -1.568 1.00 0.00 H new ATOM 0 HB ILE A 11 4.387 8.174 0.423 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.501 8.020 -1.659 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.627 7.366 -0.487 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.927 6.741 1.674 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.219 6.419 2.056 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.120 5.306 1.000 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.575 5.999 -2.509 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.971 5.075 -1.113 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.827 5.740 -2.304 1.00 0.00 H new ATOM 222 N TYR A 12 1.992 4.647 -1.097 1.00 0.00 N ATOM 223 CA TYR A 12 1.717 3.225 -1.345 1.00 0.00 C ATOM 224 C TYR A 12 2.143 2.295 -0.232 1.00 0.00 C ATOM 225 O TYR A 12 1.300 1.673 0.415 1.00 0.00 O ATOM 226 CB TYR A 12 2.346 2.791 -2.668 1.00 0.00 C ATOM 227 CG TYR A 12 1.723 3.461 -3.871 1.00 0.00 C ATOM 228 CD1 TYR A 12 0.351 3.677 -3.934 1.00 0.00 C ATOM 229 CD2 TYR A 12 2.501 3.883 -4.941 1.00 0.00 C ATOM 230 CE1 TYR A 12 -0.227 4.292 -5.026 1.00 0.00 C ATOM 231 CE2 TYR A 12 1.931 4.498 -6.040 1.00 0.00 C ATOM 232 CZ TYR A 12 0.567 4.702 -6.077 1.00 0.00 C ATOM 233 OH TYR A 12 -0.004 5.317 -7.168 1.00 0.00 O ATOM 0 H TYR A 12 1.185 5.246 -1.270 1.00 0.00 H new ATOM 0 HA TYR A 12 0.631 3.141 -1.393 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.412 3.015 -2.647 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.250 1.710 -2.772 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.274 3.358 -3.113 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.569 3.728 -4.914 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.295 4.451 -5.058 1.00 0.00 H new ATOM 0 HE2 TYR A 12 2.550 4.817 -6.865 1.00 0.00 H new ATOM 0 HH TYR A 12 0.694 5.544 -7.818 1.00 0.00 H new ATOM 243 N TYR A 13 3.437 2.181 -0.025 1.00 0.00 N ATOM 244 CA TYR A 13 3.982 1.310 1.000 1.00 0.00 C ATOM 245 C TYR A 13 4.089 -0.119 0.457 1.00 0.00 C ATOM 246 O TYR A 13 4.367 -0.305 -0.724 1.00 0.00 O ATOM 247 CB TYR A 13 3.142 1.346 2.295 1.00 0.00 C ATOM 248 CG TYR A 13 2.482 2.677 2.538 1.00 0.00 C ATOM 249 CD1 TYR A 13 3.052 3.831 2.038 1.00 0.00 C ATOM 250 CD2 TYR A 13 1.275 2.779 3.215 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.459 5.044 2.200 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.668 4.007 3.392 1.00 0.00 C ATOM 253 CZ TYR A 13 1.264 5.139 2.880 1.00 0.00 C ATOM 254 OH TYR A 13 0.662 6.365 3.045 1.00 0.00 O ATOM 0 H TYR A 13 4.142 2.688 -0.560 1.00 0.00 H new ATOM 0 HA TYR A 13 4.977 1.672 1.260 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.376 0.572 2.245 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.783 1.106 3.143 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.990 3.769 1.506 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.805 1.889 3.607 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.924 5.931 1.796 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.267 4.079 3.928 1.00 0.00 H new ATOM 0 HH TYR A 13 1.344 7.041 3.240 1.00 0.00 H new ATOM 264 N ARG A 14 3.850 -1.118 1.312 1.00 0.00 N ATOM 265 CA ARG A 14 3.901 -2.526 0.902 1.00 0.00 C ATOM 266 C ARG A 14 5.155 -2.837 0.084 1.00 0.00 C ATOM 267 O ARG A 14 6.121 -3.396 0.604 1.00 0.00 O ATOM 268 CB ARG A 14 2.646 -2.928 0.101 1.00 0.00 C ATOM 269 CG ARG A 14 1.690 -1.783 -0.230 1.00 0.00 C ATOM 270 CD ARG A 14 1.889 -1.276 -1.651 1.00 0.00 C ATOM 271 NE ARG A 14 0.631 -1.202 -2.389 1.00 0.00 N ATOM 272 CZ ARG A 14 0.552 -1.157 -3.718 1.00 0.00 C ATOM 273 NH1 ARG A 14 1.655 -1.174 -4.457 1.00 0.00 N ATOM 274 NH2 ARG A 14 -0.633 -1.095 -4.311 1.00 0.00 N ATOM 0 H ARG A 14 3.619 -0.978 2.295 1.00 0.00 H new ATOM 0 HA ARG A 14 3.935 -3.113 1.820 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.964 -3.395 -0.831 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.100 -3.683 0.666 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.661 -2.120 -0.105 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.845 -0.965 0.473 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.350 -0.289 -1.622 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.579 -1.935 -2.177 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.238 -1.184 -1.856 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.569 -1.222 -4.007 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.588 -1.139 -5.474 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.484 -1.082 -3.749 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.693 -1.061 -5.329 1.00 0.00 H new ATOM 288 N ARG A 15 5.125 -2.477 -1.199 1.00 0.00 N ATOM 289 CA ARG A 15 6.245 -2.712 -2.111 1.00 0.00 C ATOM 290 C ARG A 15 6.210 -4.134 -2.659 1.00 0.00 C ATOM 291 O ARG A 15 6.047 -4.341 -3.861 1.00 0.00 O ATOM 292 CB ARG A 15 7.587 -2.447 -1.417 1.00 0.00 C ATOM 293 CG ARG A 15 7.591 -1.192 -0.558 1.00 0.00 C ATOM 294 CD ARG A 15 8.054 -1.479 0.863 1.00 0.00 C ATOM 295 NE ARG A 15 9.336 -0.843 1.160 1.00 0.00 N ATOM 296 CZ ARG A 15 10.515 -1.349 0.801 1.00 0.00 C ATOM 297 NH1 ARG A 15 10.579 -2.494 0.134 1.00 0.00 N ATOM 298 NH2 ARG A 15 11.632 -0.705 1.110 1.00 0.00 N ATOM 0 H ARG A 15 4.326 -2.016 -1.635 1.00 0.00 H new ATOM 0 HA ARG A 15 6.144 -2.015 -2.943 1.00 0.00 H new ATOM 0 HB2 ARG A 15 7.840 -3.305 -0.794 1.00 0.00 H new ATOM 0 HB3 ARG A 15 8.367 -2.362 -2.173 1.00 0.00 H new ATOM 0 HG2 ARG A 15 8.245 -0.445 -1.009 1.00 0.00 H new ATOM 0 HG3 ARG A 15 6.588 -0.765 -0.534 1.00 0.00 H new ATOM 0 HD2 ARG A 15 7.302 -1.125 1.568 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.142 -2.556 1.005 1.00 0.00 H new ATOM 0 HE ARG A 15 9.328 0.039 1.672 1.00 0.00 H new ATOM 0 HH11 ARG A 15 9.722 -2.992 -0.107 1.00 0.00 H new ATOM 0 HH12 ARG A 15 11.485 -2.876 -0.138 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.588 0.176 1.622 1.00 0.00 H new ATOM 0 HH22 ARG A 15 12.536 -1.091 0.836 1.00 0.00 H new ATOM 312 N TYR A 16 6.374 -5.111 -1.774 1.00 0.00 N ATOM 313 CA TYR A 16 6.372 -6.507 -2.172 1.00 0.00 C ATOM 314 C TYR A 16 6.130 -7.422 -0.973 1.00 0.00 C ATOM 315 O TYR A 16 5.327 -8.352 -1.042 1.00 0.00 O ATOM 316 CB TYR A 16 7.702 -6.845 -2.838 1.00 0.00 C ATOM 317 CG TYR A 16 8.862 -6.950 -1.873 1.00 0.00 C ATOM 318 CD1 TYR A 16 9.502 -5.809 -1.404 1.00 0.00 C ATOM 319 CD2 TYR A 16 9.319 -8.186 -1.433 1.00 0.00 C ATOM 320 CE1 TYR A 16 10.564 -5.896 -0.524 1.00 0.00 C ATOM 321 CE2 TYR A 16 10.381 -8.283 -0.553 1.00 0.00 C ATOM 322 CZ TYR A 16 11.000 -7.135 -0.102 1.00 0.00 C ATOM 323 OH TYR A 16 12.057 -7.228 0.773 1.00 0.00 O ATOM 0 H TYR A 16 6.510 -4.958 -0.775 1.00 0.00 H new ATOM 0 HA TYR A 16 5.559 -6.667 -2.880 1.00 0.00 H new ATOM 0 HB2 TYR A 16 7.600 -7.790 -3.372 1.00 0.00 H new ATOM 0 HB3 TYR A 16 7.929 -6.081 -3.582 1.00 0.00 H new ATOM 0 HD1 TYR A 16 9.164 -4.838 -1.733 1.00 0.00 H new ATOM 0 HD2 TYR A 16 8.837 -9.086 -1.784 1.00 0.00 H new ATOM 0 HE1 TYR A 16 11.050 -4.999 -0.169 1.00 0.00 H new ATOM 0 HE2 TYR A 16 10.724 -9.252 -0.220 1.00 0.00 H new ATOM 0 HH TYR A 16 12.236 -8.171 0.970 1.00 0.00 H new ATOM 333 N ARG A 17 6.830 -7.148 0.121 1.00 0.00 N ATOM 334 CA ARG A 17 6.692 -7.944 1.334 1.00 0.00 C ATOM 335 C ARG A 17 5.587 -7.391 2.227 1.00 0.00 C ATOM 336 O ARG A 17 4.702 -8.177 2.627 1.00 0.00 O ATOM 337 CB ARG A 17 8.016 -7.975 2.101 1.00 0.00 C ATOM 338 CG ARG A 17 8.159 -9.181 3.015 1.00 0.00 C ATOM 339 CD ARG A 17 8.367 -10.459 2.220 1.00 0.00 C ATOM 340 NE ARG A 17 9.711 -10.538 1.654 1.00 0.00 N ATOM 341 CZ ARG A 17 10.087 -11.451 0.762 1.00 0.00 C ATOM 342 NH1 ARG A 17 9.225 -12.365 0.332 1.00 0.00 N ATOM 343 NH2 ARG A 17 11.331 -11.454 0.301 1.00 0.00 N ATOM 344 OXT ARG A 17 5.616 -6.177 2.520 1.00 0.00 O ATOM 0 H ARG A 17 7.499 -6.381 0.193 1.00 0.00 H new ATOM 0 HA ARG A 17 6.423 -8.960 1.043 1.00 0.00 H new ATOM 0 HB2 ARG A 17 8.840 -7.970 1.388 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.104 -7.066 2.696 1.00 0.00 H new ATOM 0 HG2 ARG A 17 9.001 -9.030 3.690 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.267 -9.277 3.635 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.194 -11.320 2.866 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.632 -10.510 1.417 1.00 0.00 H new ATOM 0 HE ARG A 17 10.402 -9.853 1.960 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.268 -12.370 0.686 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.520 -13.062 -0.352 1.00 0.00 H new ATOM 0 HH21 ARG A 17 11.999 -10.757 0.630 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.620 -12.154 -0.383 1.00 0.00 H new TER 358 ARG A 17