USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 213 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 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -0.431 X(o=-0.43,f=-0.49) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 CYS SG : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 CYS SG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -1.95 K(o=-2,f=-3.5!) USER MOD Single : A 55 GLN : amide:sc= -2.14! C(o=-2.1!,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 148 N PHE A 11 -4.402 1.721 -1.701 1.00 0.42 N ATOM 149 CA PHE A 11 -3.958 2.672 -2.770 1.00 0.43 C ATOM 150 C PHE A 11 -4.559 4.068 -2.557 1.00 0.40 C ATOM 151 O PHE A 11 -3.907 5.061 -2.795 1.00 0.44 O ATOM 152 CB PHE A 11 -4.470 2.073 -4.085 1.00 0.45 C ATOM 153 CG PHE A 11 -3.649 2.604 -5.238 1.00 0.45 C ATOM 154 CD1 PHE A 11 -3.747 3.951 -5.611 1.00 0.54 C ATOM 155 CD2 PHE A 11 -2.787 1.749 -5.932 1.00 0.58 C ATOM 156 CE1 PHE A 11 -2.983 4.440 -6.676 1.00 0.63 C ATOM 157 CE2 PHE A 11 -2.024 2.238 -6.998 1.00 0.64 C ATOM 158 CZ PHE A 11 -2.121 3.584 -7.370 1.00 0.62 C ATOM 0 HA PHE A 11 -2.875 2.795 -2.764 1.00 0.43 H new ATOM 0 HB2 PHE A 11 -4.406 0.985 -4.050 1.00 0.45 H new ATOM 0 HB3 PHE A 11 -5.521 2.326 -4.227 1.00 0.45 H new ATOM 0 HD1 PHE A 11 -4.413 4.612 -5.076 1.00 0.54 H new ATOM 0 HD2 PHE A 11 -2.710 0.711 -5.645 1.00 0.58 H new ATOM 0 HE1 PHE A 11 -3.059 5.479 -6.963 1.00 0.63 H new ATOM 0 HE2 PHE A 11 -1.360 1.576 -7.534 1.00 0.64 H new ATOM 0 HZ PHE A 11 -1.531 3.961 -8.192 1.00 0.62 H new ATOM 168 N ASP A 12 -5.795 4.151 -2.122 1.00 0.39 N ATOM 169 CA ASP A 12 -6.433 5.492 -1.911 1.00 0.40 C ATOM 170 C ASP A 12 -5.770 6.248 -0.747 1.00 0.37 C ATOM 171 O ASP A 12 -5.214 7.319 -0.931 1.00 0.36 O ATOM 172 CB ASP A 12 -7.901 5.191 -1.592 1.00 0.47 C ATOM 173 CG ASP A 12 -8.731 6.468 -1.745 1.00 0.70 C ATOM 174 OD1 ASP A 12 -9.156 6.747 -2.854 1.00 1.00 O ATOM 175 OD2 ASP A 12 -8.928 7.146 -0.749 1.00 0.99 O ATOM 0 H ASP A 12 -6.389 3.351 -1.904 1.00 0.39 H new ATOM 0 HA ASP A 12 -6.325 6.130 -2.788 1.00 0.40 H new ATOM 0 HB2 ASP A 12 -8.278 4.418 -2.261 1.00 0.47 H new ATOM 0 HB3 ASP A 12 -7.992 4.806 -0.576 1.00 0.47 H new ATOM 180 N PHE A 13 -5.834 5.706 0.448 1.00 0.38 N ATOM 181 CA PHE A 13 -5.220 6.399 1.626 1.00 0.38 C ATOM 182 C PHE A 13 -3.707 6.577 1.424 1.00 0.33 C ATOM 183 O PHE A 13 -3.142 7.587 1.803 1.00 0.34 O ATOM 184 CB PHE A 13 -5.563 5.509 2.842 1.00 0.45 C ATOM 185 CG PHE A 13 -4.328 4.875 3.457 1.00 0.40 C ATOM 186 CD1 PHE A 13 -3.500 5.624 4.304 1.00 0.43 C ATOM 187 CD2 PHE A 13 -4.029 3.530 3.199 1.00 0.41 C ATOM 188 CE1 PHE A 13 -2.375 5.031 4.887 1.00 0.44 C ATOM 189 CE2 PHE A 13 -2.907 2.937 3.787 1.00 0.43 C ATOM 190 CZ PHE A 13 -2.081 3.687 4.631 1.00 0.43 C ATOM 0 H PHE A 13 -6.284 4.815 0.657 1.00 0.38 H new ATOM 0 HA PHE A 13 -5.606 7.408 1.769 1.00 0.38 H new ATOM 0 HB2 PHE A 13 -6.075 6.108 3.595 1.00 0.45 H new ATOM 0 HB3 PHE A 13 -6.255 4.726 2.533 1.00 0.45 H new ATOM 0 HD1 PHE A 13 -3.730 6.659 4.507 1.00 0.43 H new ATOM 0 HD2 PHE A 13 -4.665 2.951 2.546 1.00 0.41 H new ATOM 0 HE1 PHE A 13 -1.734 5.610 5.535 1.00 0.44 H new ATOM 0 HE2 PHE A 13 -2.678 1.900 3.589 1.00 0.43 H new ATOM 0 HZ PHE A 13 -1.215 3.228 5.086 1.00 0.43 H new ATOM 200 N LEU A 14 -3.047 5.621 0.819 1.00 0.31 N ATOM 201 CA LEU A 14 -1.580 5.773 0.595 1.00 0.28 C ATOM 202 C LEU A 14 -1.313 6.676 -0.612 1.00 0.26 C ATOM 203 O LEU A 14 -0.278 7.287 -0.694 1.00 0.28 O ATOM 204 CB LEU A 14 -1.035 4.364 0.334 1.00 0.29 C ATOM 205 CG LEU A 14 0.278 4.136 1.109 1.00 0.31 C ATOM 206 CD1 LEU A 14 1.037 5.452 1.316 1.00 0.36 C ATOM 207 CD2 LEU A 14 -0.053 3.526 2.471 1.00 0.44 C ATOM 0 H LEU A 14 -3.456 4.752 0.475 1.00 0.31 H new ATOM 0 HA LEU A 14 -1.096 6.233 1.457 1.00 0.28 H new ATOM 0 HB2 LEU A 14 -1.774 3.621 0.634 1.00 0.29 H new ATOM 0 HB3 LEU A 14 -0.862 4.228 -0.733 1.00 0.29 H new ATOM 0 HG LEU A 14 0.912 3.464 0.530 1.00 0.31 H new ATOM 0 HD11 LEU A 14 1.958 5.258 1.865 1.00 0.36 H new ATOM 0 HD12 LEU A 14 1.278 5.890 0.347 1.00 0.36 H new ATOM 0 HD13 LEU A 14 0.416 6.145 1.883 1.00 0.36 H new ATOM 0 HD21 LEU A 14 0.869 3.360 3.029 1.00 0.44 H new ATOM 0 HD22 LEU A 14 -0.697 4.207 3.028 1.00 0.44 H new ATOM 0 HD23 LEU A 14 -0.567 2.576 2.329 1.00 0.44 H new ATOM 219 N ALA A 15 -2.226 6.769 -1.553 1.00 0.30 N ATOM 220 CA ALA A 15 -1.982 7.646 -2.748 1.00 0.31 C ATOM 221 C ALA A 15 -1.508 9.034 -2.297 1.00 0.30 C ATOM 222 O ALA A 15 -0.464 9.508 -2.712 1.00 0.33 O ATOM 223 CB ALA A 15 -3.329 7.754 -3.471 1.00 0.38 C ATOM 0 H ALA A 15 -3.122 6.281 -1.547 1.00 0.30 H new ATOM 0 HA ALA A 15 -1.211 7.234 -3.399 1.00 0.31 H new ATOM 0 HB1 ALA A 15 -3.218 8.383 -4.355 1.00 0.38 H new ATOM 0 HB2 ALA A 15 -3.661 6.760 -3.772 1.00 0.38 H new ATOM 0 HB3 ALA A 15 -4.067 8.196 -2.801 1.00 0.38 H new ATOM 229 N ARG A 16 -2.262 9.681 -1.438 1.00 0.33 N ATOM 230 CA ARG A 16 -1.849 11.035 -0.949 1.00 0.37 C ATOM 231 C ARG A 16 -0.639 10.910 -0.007 1.00 0.30 C ATOM 232 O ARG A 16 0.226 11.765 0.013 1.00 0.33 O ATOM 233 CB ARG A 16 -3.098 11.618 -0.245 1.00 0.49 C ATOM 234 CG ARG A 16 -2.903 11.734 1.278 1.00 0.50 C ATOM 235 CD ARG A 16 -3.537 10.526 1.975 1.00 0.89 C ATOM 236 NE ARG A 16 -3.886 11.010 3.342 1.00 1.57 N ATOM 237 CZ ARG A 16 -3.257 10.538 4.389 1.00 2.55 C ATOM 238 NH1 ARG A 16 -3.677 9.441 4.964 1.00 3.21 N ATOM 239 NH2 ARG A 16 -2.209 11.163 4.858 1.00 3.23 N ATOM 0 H ARG A 16 -3.141 9.331 -1.057 1.00 0.33 H new ATOM 0 HA ARG A 16 -1.527 11.696 -1.754 1.00 0.37 H new ATOM 0 HB2 ARG A 16 -3.320 12.602 -0.658 1.00 0.49 H new ATOM 0 HB3 ARG A 16 -3.960 10.984 -0.452 1.00 0.49 H new ATOM 0 HG2 ARG A 16 -1.840 11.786 1.515 1.00 0.50 H new ATOM 0 HG3 ARG A 16 -3.356 12.656 1.643 1.00 0.50 H new ATOM 0 HD2 ARG A 16 -4.422 10.181 1.440 1.00 0.89 H new ATOM 0 HD3 ARG A 16 -2.843 9.686 2.018 1.00 0.89 H new ATOM 0 HE ARG A 16 -4.617 11.711 3.462 1.00 1.57 H new ATOM 0 HH11 ARG A 16 -4.494 8.953 4.597 1.00 3.21 H new ATOM 0 HH12 ARG A 16 -3.187 9.073 5.780 1.00 3.21 H new ATOM 0 HH21 ARG A 16 -1.882 12.018 4.408 1.00 3.23 H new ATOM 0 HH22 ARG A 16 -1.719 10.796 5.674 1.00 3.23 H new ATOM 253 N SER A 17 -0.565 9.846 0.762 1.00 0.27 N ATOM 254 CA SER A 17 0.597 9.667 1.689 1.00 0.25 C ATOM 255 C SER A 17 1.868 9.297 0.903 1.00 0.24 C ATOM 256 O SER A 17 2.960 9.659 1.287 1.00 0.33 O ATOM 257 CB SER A 17 0.192 8.531 2.630 1.00 0.29 C ATOM 258 OG SER A 17 0.272 8.982 3.973 1.00 0.90 O ATOM 0 H SER A 17 -1.258 9.098 0.786 1.00 0.27 H new ATOM 0 HA SER A 17 0.825 10.583 2.235 1.00 0.25 H new ATOM 0 HB2 SER A 17 -0.822 8.201 2.405 1.00 0.29 H new ATOM 0 HB3 SER A 17 0.846 7.672 2.484 1.00 0.29 H new ATOM 0 HG SER A 17 0.011 8.256 4.578 1.00 0.90 H new ATOM 264 N PHE A 18 1.729 8.584 -0.194 1.00 0.24 N ATOM 265 CA PHE A 18 2.919 8.190 -1.019 1.00 0.24 C ATOM 266 C PHE A 18 3.692 9.444 -1.437 1.00 0.26 C ATOM 267 O PHE A 18 4.887 9.547 -1.233 1.00 0.30 O ATOM 268 CB PHE A 18 2.345 7.507 -2.268 1.00 0.26 C ATOM 269 CG PHE A 18 2.403 6.003 -2.124 1.00 0.27 C ATOM 270 CD1 PHE A 18 3.637 5.345 -2.052 1.00 0.29 C ATOM 271 CD2 PHE A 18 1.217 5.267 -2.069 1.00 0.30 C ATOM 272 CE1 PHE A 18 3.678 3.950 -1.924 1.00 0.33 C ATOM 273 CE2 PHE A 18 1.260 3.878 -1.943 1.00 0.34 C ATOM 274 CZ PHE A 18 2.486 3.219 -1.871 1.00 0.35 C ATOM 0 H PHE A 18 0.833 8.256 -0.555 1.00 0.24 H new ATOM 0 HA PHE A 18 3.597 7.538 -0.469 1.00 0.24 H new ATOM 0 HB2 PHE A 18 1.313 7.824 -2.421 1.00 0.26 H new ATOM 0 HB3 PHE A 18 2.907 7.816 -3.149 1.00 0.26 H new ATOM 0 HD1 PHE A 18 4.555 5.912 -2.095 1.00 0.29 H new ATOM 0 HD2 PHE A 18 0.265 5.774 -2.124 1.00 0.30 H new ATOM 0 HE1 PHE A 18 4.628 3.440 -1.866 1.00 0.33 H new ATOM 0 HE2 PHE A 18 0.341 3.312 -1.901 1.00 0.34 H new ATOM 0 HZ PHE A 18 2.516 2.144 -1.774 1.00 0.35 H new ATOM 284 N ALA A 19 3.001 10.398 -2.022 1.00 0.28 N ATOM 285 CA ALA A 19 3.670 11.661 -2.462 1.00 0.32 C ATOM 286 C ALA A 19 4.259 12.403 -1.254 1.00 0.33 C ATOM 287 O ALA A 19 5.335 12.966 -1.333 1.00 0.40 O ATOM 288 CB ALA A 19 2.565 12.492 -3.118 1.00 0.36 C ATOM 0 H ALA A 19 2.000 10.353 -2.213 1.00 0.28 H new ATOM 0 HA ALA A 19 4.496 11.470 -3.148 1.00 0.32 H new ATOM 0 HB1 ALA A 19 2.980 13.437 -3.468 1.00 0.36 H new ATOM 0 HB2 ALA A 19 2.150 11.943 -3.963 1.00 0.36 H new ATOM 0 HB3 ALA A 19 1.777 12.688 -2.391 1.00 0.36 H new ATOM 294 N ARG A 20 3.570 12.397 -0.133 1.00 0.32 N ATOM 295 CA ARG A 20 4.102 13.091 1.082 1.00 0.37 C ATOM 296 C ARG A 20 5.317 12.329 1.628 1.00 0.35 C ATOM 297 O ARG A 20 6.282 12.923 2.076 1.00 0.41 O ATOM 298 CB ARG A 20 2.955 13.077 2.096 1.00 0.42 C ATOM 299 CG ARG A 20 3.112 14.259 3.059 1.00 0.65 C ATOM 300 CD ARG A 20 3.541 13.748 4.439 1.00 0.84 C ATOM 301 NE ARG A 20 2.277 13.627 5.222 1.00 0.97 N ATOM 302 CZ ARG A 20 2.078 12.591 5.992 1.00 1.53 C ATOM 303 NH1 ARG A 20 2.500 12.607 7.229 1.00 2.24 N ATOM 304 NH2 ARG A 20 1.458 11.540 5.524 1.00 2.18 N ATOM 0 H ARG A 20 2.665 11.942 -0.010 1.00 0.32 H new ATOM 0 HA ARG A 20 4.430 14.108 0.865 1.00 0.37 H new ATOM 0 HB2 ARG A 20 1.997 13.140 1.579 1.00 0.42 H new ATOM 0 HB3 ARG A 20 2.957 12.139 2.651 1.00 0.42 H new ATOM 0 HG2 ARG A 20 3.853 14.959 2.673 1.00 0.65 H new ATOM 0 HG3 ARG A 20 2.171 14.803 3.139 1.00 0.65 H new ATOM 0 HD2 ARG A 20 4.050 12.787 4.362 1.00 0.84 H new ATOM 0 HD3 ARG A 20 4.235 14.439 4.917 1.00 0.84 H new ATOM 0 HE ARG A 20 1.566 14.355 5.156 1.00 0.97 H new ATOM 0 HH11 ARG A 20 2.984 13.428 7.592 1.00 2.24 H new ATOM 0 HH12 ARG A 20 2.345 11.798 7.831 1.00 2.24 H new ATOM 0 HH21 ARG A 20 1.130 11.529 4.558 1.00 2.18 H new ATOM 0 HH22 ARG A 20 1.302 10.730 6.125 1.00 2.18 H new ATOM 318 N MET A 21 5.278 11.017 1.579 1.00 0.34 N ATOM 319 CA MET A 21 6.428 10.196 2.076 1.00 0.35 C ATOM 320 C MET A 21 7.673 10.441 1.207 1.00 0.35 C ATOM 321 O MET A 21 8.788 10.235 1.645 1.00 0.42 O ATOM 322 CB MET A 21 5.966 8.742 1.954 1.00 0.38 C ATOM 323 CG MET A 21 4.888 8.449 3.005 1.00 0.40 C ATOM 324 SD MET A 21 5.658 7.752 4.486 1.00 0.77 S ATOM 325 CE MET A 21 4.272 8.019 5.617 1.00 1.65 C ATOM 0 H MET A 21 4.493 10.477 1.214 1.00 0.34 H new ATOM 0 HA MET A 21 6.701 10.450 3.100 1.00 0.35 H new ATOM 0 HB2 MET A 21 5.572 8.559 0.954 1.00 0.38 H new ATOM 0 HB3 MET A 21 6.813 8.069 2.091 1.00 0.38 H new ATOM 0 HG2 MET A 21 4.354 9.365 3.257 1.00 0.40 H new ATOM 0 HG3 MET A 21 4.153 7.752 2.602 1.00 0.40 H new ATOM 0 HE1 MET A 21 4.537 7.654 6.609 1.00 1.65 H new ATOM 0 HE2 MET A 21 4.046 9.084 5.671 1.00 1.65 H new ATOM 0 HE3 MET A 21 3.397 7.480 5.254 1.00 1.65 H new ATOM 335 N HIS A 22 7.484 10.883 -0.019 1.00 0.34 N ATOM 336 CA HIS A 22 8.648 11.153 -0.922 1.00 0.36 C ATOM 337 C HIS A 22 9.599 12.173 -0.282 1.00 0.41 C ATOM 338 O HIS A 22 10.806 12.022 -0.329 1.00 0.50 O ATOM 339 CB HIS A 22 8.034 11.722 -2.204 1.00 0.38 C ATOM 340 CG HIS A 22 8.838 11.277 -3.394 1.00 0.36 C ATOM 341 ND1 HIS A 22 8.590 10.081 -4.049 1.00 0.31 N ATOM 342 CD2 HIS A 22 9.884 11.861 -4.063 1.00 0.54 C ATOM 343 CE1 HIS A 22 9.468 9.985 -5.065 1.00 0.36 C ATOM 344 NE2 HIS A 22 10.280 11.044 -5.118 1.00 0.50 N ATOM 0 H HIS A 22 6.569 11.068 -0.431 1.00 0.34 H new ATOM 0 HA HIS A 22 9.234 10.254 -1.114 1.00 0.36 H new ATOM 0 HB2 HIS A 22 7.002 11.386 -2.304 1.00 0.38 H new ATOM 0 HB3 HIS A 22 8.011 12.811 -2.155 1.00 0.38 H new ATOM 0 HD2 HIS A 22 10.332 12.810 -3.809 1.00 0.54 H new ATOM 0 HE1 HIS A 22 9.511 9.154 -5.753 1.00 0.36 H new ATOM 0 HE2 HIS A 22 11.030 11.217 -5.788 1.00 0.50 H new ATOM 352 N ALA A 23 9.062 13.209 0.318 1.00 0.42 N ATOM 353 CA ALA A 23 9.925 14.244 0.966 1.00 0.52 C ATOM 354 C ALA A 23 10.269 13.843 2.410 1.00 0.52 C ATOM 355 O ALA A 23 11.299 14.224 2.932 1.00 0.65 O ATOM 356 CB ALA A 23 9.087 15.523 0.952 1.00 0.60 C ATOM 0 H ALA A 23 8.059 13.382 0.386 1.00 0.42 H new ATOM 0 HA ALA A 23 10.874 14.367 0.443 1.00 0.52 H new ATOM 0 HB1 ALA A 23 9.652 16.333 1.412 1.00 0.60 H new ATOM 0 HB2 ALA A 23 8.845 15.788 -0.077 1.00 0.60 H new ATOM 0 HB3 ALA A 23 8.166 15.360 1.511 1.00 0.60 H new ATOM 362 N GLU A 24 9.416 13.083 3.060 1.00 0.47 N ATOM 363 CA GLU A 24 9.699 12.666 4.472 1.00 0.50 C ATOM 364 C GLU A 24 10.783 11.577 4.518 1.00 0.51 C ATOM 365 O GLU A 24 11.493 11.447 5.497 1.00 0.58 O ATOM 366 CB GLU A 24 8.374 12.111 5.001 1.00 0.51 C ATOM 367 CG GLU A 24 7.495 13.258 5.507 1.00 0.62 C ATOM 368 CD GLU A 24 6.774 12.824 6.785 1.00 1.08 C ATOM 369 OE1 GLU A 24 5.717 12.224 6.671 1.00 1.41 O ATOM 370 OE2 GLU A 24 7.292 13.097 7.855 1.00 1.48 O ATOM 0 H GLU A 24 8.538 12.735 2.674 1.00 0.47 H new ATOM 0 HA GLU A 24 10.067 13.501 5.068 1.00 0.50 H new ATOM 0 HB2 GLU A 24 7.857 11.566 4.212 1.00 0.51 H new ATOM 0 HB3 GLU A 24 8.562 11.402 5.807 1.00 0.51 H new ATOM 0 HG2 GLU A 24 8.106 14.139 5.703 1.00 0.62 H new ATOM 0 HG3 GLU A 24 6.768 13.537 4.744 1.00 0.62 H new ATOM 649 N THR A 43 6.084 5.915 -15.023 1.00 0.44 N ATOM 650 CA THR A 43 6.815 7.173 -14.666 1.00 0.42 C ATOM 651 C THR A 43 6.721 7.431 -13.153 1.00 0.37 C ATOM 652 O THR A 43 7.645 7.946 -12.546 1.00 0.36 O ATOM 653 CB THR A 43 6.130 8.295 -15.466 1.00 0.51 C ATOM 654 OG1 THR A 43 6.931 9.470 -15.409 1.00 0.57 O ATOM 655 CG2 THR A 43 4.741 8.597 -14.890 1.00 0.57 C ATOM 0 HA THR A 43 7.876 7.112 -14.907 1.00 0.42 H new ATOM 0 HB THR A 43 6.017 7.971 -16.500 1.00 0.51 H new ATOM 0 HG1 THR A 43 6.498 10.186 -15.919 1.00 0.57 H new ATOM 0 HG21 THR A 43 4.272 9.393 -15.469 1.00 0.57 H new ATOM 0 HG22 THR A 43 4.124 7.700 -14.940 1.00 0.57 H new ATOM 0 HG23 THR A 43 4.839 8.913 -13.851 1.00 0.57 H new ATOM 663 N TRP A 44 5.614 7.069 -12.540 1.00 0.38 N ATOM 664 CA TRP A 44 5.462 7.285 -11.071 1.00 0.35 C ATOM 665 C TRP A 44 6.543 6.506 -10.314 1.00 0.31 C ATOM 666 O TRP A 44 7.258 7.066 -9.507 1.00 0.32 O ATOM 667 CB TRP A 44 4.058 6.770 -10.722 1.00 0.40 C ATOM 668 CG TRP A 44 3.963 6.504 -9.250 1.00 0.38 C ATOM 669 CD1 TRP A 44 4.246 5.321 -8.662 1.00 0.41 C ATOM 670 CD2 TRP A 44 3.576 7.411 -8.175 1.00 0.38 C ATOM 671 NE1 TRP A 44 4.056 5.439 -7.299 1.00 0.42 N ATOM 672 CE2 TRP A 44 3.642 6.707 -6.949 1.00 0.40 C ATOM 673 CE3 TRP A 44 3.176 8.760 -8.144 1.00 0.40 C ATOM 674 CZ2 TRP A 44 3.324 7.319 -5.735 1.00 0.44 C ATOM 675 CZ3 TRP A 44 2.856 9.379 -6.922 1.00 0.44 C ATOM 676 CH2 TRP A 44 2.930 8.658 -5.722 1.00 0.46 C ATOM 0 H TRP A 44 4.813 6.634 -12.998 1.00 0.38 H new ATOM 0 HA TRP A 44 5.575 8.333 -10.792 1.00 0.35 H new ATOM 0 HB2 TRP A 44 3.308 7.504 -11.017 1.00 0.40 H new ATOM 0 HB3 TRP A 44 3.847 5.857 -11.280 1.00 0.40 H new ATOM 0 HD1 TRP A 44 4.569 4.427 -9.175 1.00 0.41 H new ATOM 0 HE1 TRP A 44 4.204 4.681 -6.633 1.00 0.42 H new ATOM 0 HE3 TRP A 44 3.114 9.323 -9.064 1.00 0.40 H new ATOM 0 HZ2 TRP A 44 3.382 6.760 -4.813 1.00 0.44 H new ATOM 0 HZ3 TRP A 44 2.552 10.415 -6.908 1.00 0.44 H new ATOM 0 HH2 TRP A 44 2.682 9.139 -4.787 1.00 0.46 H new ATOM 687 N PHE A 45 6.674 5.222 -10.564 1.00 0.31 N ATOM 688 CA PHE A 45 7.716 4.438 -9.839 1.00 0.29 C ATOM 689 C PHE A 45 9.119 4.864 -10.272 1.00 0.27 C ATOM 690 O PHE A 45 10.060 4.640 -9.560 1.00 0.30 O ATOM 691 CB PHE A 45 7.484 2.959 -10.165 1.00 0.34 C ATOM 692 CG PHE A 45 7.962 2.094 -9.004 1.00 0.34 C ATOM 693 CD1 PHE A 45 8.643 2.667 -7.912 1.00 0.32 C ATOM 694 CD2 PHE A 45 7.713 0.716 -9.013 1.00 0.41 C ATOM 695 CE1 PHE A 45 9.066 1.866 -6.847 1.00 0.35 C ATOM 696 CE2 PHE A 45 8.134 -0.084 -7.942 1.00 0.44 C ATOM 697 CZ PHE A 45 8.810 0.493 -6.859 1.00 0.41 C ATOM 0 H PHE A 45 6.111 4.693 -11.230 1.00 0.31 H new ATOM 0 HA PHE A 45 7.642 4.614 -8.766 1.00 0.29 H new ATOM 0 HB2 PHE A 45 6.425 2.780 -10.352 1.00 0.34 H new ATOM 0 HB3 PHE A 45 8.019 2.689 -11.076 1.00 0.34 H new ATOM 0 HD1 PHE A 45 8.839 3.729 -7.897 1.00 0.32 H new ATOM 0 HD2 PHE A 45 7.195 0.268 -9.848 1.00 0.41 H new ATOM 0 HE1 PHE A 45 9.591 2.309 -6.014 1.00 0.35 H new ATOM 0 HE2 PHE A 45 7.937 -1.146 -7.952 1.00 0.44 H new ATOM 0 HZ PHE A 45 9.133 -0.124 -6.033 1.00 0.41 H new ATOM 707 N CYS A 46 9.282 5.484 -11.415 1.00 0.28 N ATOM 708 CA CYS A 46 10.657 5.919 -11.818 1.00 0.30 C ATOM 709 C CYS A 46 11.238 6.805 -10.703 1.00 0.28 C ATOM 710 O CYS A 46 12.279 6.511 -10.130 1.00 0.30 O ATOM 711 CB CYS A 46 10.474 6.714 -13.115 1.00 0.35 C ATOM 712 SG CYS A 46 11.952 6.540 -14.144 1.00 0.82 S ATOM 0 H CYS A 46 8.538 5.705 -12.076 1.00 0.28 H new ATOM 0 HA CYS A 46 11.342 5.085 -11.971 1.00 0.30 H new ATOM 0 HB2 CYS A 46 9.598 6.354 -13.654 1.00 0.35 H new ATOM 0 HB3 CYS A 46 10.298 7.765 -12.888 1.00 0.35 H new ATOM 0 HG CYS A 46 11.796 7.213 -15.245 1.00 0.82 H new ATOM 718 N ALA A 47 10.544 7.869 -10.370 1.00 0.28 N ATOM 719 CA ALA A 47 11.015 8.770 -9.275 1.00 0.30 C ATOM 720 C ALA A 47 10.775 8.119 -7.903 1.00 0.26 C ATOM 721 O ALA A 47 11.456 8.422 -6.941 1.00 0.29 O ATOM 722 CB ALA A 47 10.179 10.044 -9.415 1.00 0.37 C ATOM 0 H ALA A 47 9.669 8.151 -10.813 1.00 0.28 H new ATOM 0 HA ALA A 47 12.083 8.974 -9.346 1.00 0.30 H new ATOM 0 HB1 ALA A 47 10.469 10.756 -8.642 1.00 0.37 H new ATOM 0 HB2 ALA A 47 10.349 10.485 -10.397 1.00 0.37 H new ATOM 0 HB3 ALA A 47 9.122 9.800 -9.305 1.00 0.37 H new ATOM 728 N ARG A 48 9.818 7.219 -7.808 1.00 0.24 N ATOM 729 CA ARG A 48 9.542 6.544 -6.499 1.00 0.24 C ATOM 730 C ARG A 48 10.440 5.307 -6.328 1.00 0.24 C ATOM 731 O ARG A 48 10.539 4.749 -5.253 1.00 0.28 O ATOM 732 CB ARG A 48 8.065 6.134 -6.554 1.00 0.26 C ATOM 733 CG ARG A 48 7.207 7.207 -5.877 1.00 0.31 C ATOM 734 CD ARG A 48 6.861 8.305 -6.885 1.00 0.37 C ATOM 735 NE ARG A 48 6.133 9.344 -6.099 1.00 0.45 N ATOM 736 CZ ARG A 48 6.137 10.593 -6.495 1.00 0.55 C ATOM 737 NH1 ARG A 48 6.024 10.881 -7.768 1.00 0.62 N ATOM 738 NH2 ARG A 48 6.246 11.555 -5.615 1.00 0.69 N ATOM 0 H ARG A 48 9.219 6.926 -8.580 1.00 0.24 H new ATOM 0 HA ARG A 48 9.748 7.201 -5.654 1.00 0.24 H new ATOM 0 HB2 ARG A 48 7.752 6.004 -7.590 1.00 0.26 H new ATOM 0 HB3 ARG A 48 7.925 5.175 -6.056 1.00 0.26 H new ATOM 0 HG2 ARG A 48 6.294 6.761 -5.483 1.00 0.31 H new ATOM 0 HG3 ARG A 48 7.744 7.634 -5.030 1.00 0.31 H new ATOM 0 HD2 ARG A 48 7.760 8.716 -7.343 1.00 0.37 H new ATOM 0 HD3 ARG A 48 6.241 7.916 -7.693 1.00 0.37 H new ATOM 0 HE ARG A 48 5.631 9.081 -5.251 1.00 0.45 H new ATOM 0 HH11 ARG A 48 5.933 10.132 -8.454 1.00 0.62 H new ATOM 0 HH12 ARG A 48 6.027 11.854 -8.073 1.00 0.62 H new ATOM 0 HH21 ARG A 48 6.328 11.332 -4.623 1.00 0.69 H new ATOM 0 HH22 ARG A 48 6.249 12.528 -5.921 1.00 0.69 H new ATOM 752 N TYR A 49 11.105 4.889 -7.378 1.00 0.25 N ATOM 753 CA TYR A 49 12.013 3.708 -7.292 1.00 0.30 C ATOM 754 C TYR A 49 13.250 4.121 -6.520 1.00 0.32 C ATOM 755 O TYR A 49 13.612 3.533 -5.519 1.00 0.38 O ATOM 756 CB TYR A 49 12.412 3.400 -8.738 1.00 0.31 C ATOM 757 CG TYR A 49 11.747 2.131 -9.225 1.00 0.36 C ATOM 758 CD1 TYR A 49 11.825 0.960 -8.461 1.00 0.42 C ATOM 759 CD2 TYR A 49 11.069 2.123 -10.450 1.00 0.42 C ATOM 760 CE1 TYR A 49 11.221 -0.217 -8.921 1.00 0.48 C ATOM 761 CE2 TYR A 49 10.468 0.947 -10.911 1.00 0.49 C ATOM 762 CZ TYR A 49 10.543 -0.224 -10.146 1.00 0.50 C ATOM 763 OH TYR A 49 9.949 -1.384 -10.599 1.00 0.58 O ATOM 0 H TYR A 49 11.055 5.322 -8.300 1.00 0.25 H new ATOM 0 HA TYR A 49 11.548 2.852 -6.803 1.00 0.30 H new ATOM 0 HB2 TYR A 49 12.130 4.233 -9.382 1.00 0.31 H new ATOM 0 HB3 TYR A 49 13.495 3.297 -8.806 1.00 0.31 H new ATOM 0 HD1 TYR A 49 12.351 0.964 -7.518 1.00 0.42 H new ATOM 0 HD2 TYR A 49 11.010 3.026 -11.040 1.00 0.42 H new ATOM 0 HE1 TYR A 49 11.278 -1.120 -8.331 1.00 0.48 H new ATOM 0 HE2 TYR A 49 9.946 0.942 -11.857 1.00 0.49 H new ATOM 0 HH TYR A 49 9.520 -1.216 -11.464 1.00 0.58 H new ATOM 773 N ALA A 50 13.887 5.155 -6.997 1.00 0.30 N ATOM 774 CA ALA A 50 15.107 5.677 -6.331 1.00 0.33 C ATOM 775 C ALA A 50 14.758 6.201 -4.939 1.00 0.32 C ATOM 776 O ALA A 50 15.438 5.917 -3.971 1.00 0.37 O ATOM 777 CB ALA A 50 15.539 6.819 -7.225 1.00 0.35 C ATOM 0 H ALA A 50 13.606 5.666 -7.834 1.00 0.30 H new ATOM 0 HA ALA A 50 15.882 4.921 -6.201 1.00 0.33 H new ATOM 0 HB1 ALA A 50 16.441 7.278 -6.819 1.00 0.35 H new ATOM 0 HB2 ALA A 50 15.744 6.440 -8.226 1.00 0.35 H new ATOM 0 HB3 ALA A 50 14.744 7.563 -7.275 1.00 0.35 H new ATOM 783 N TRP A 51 13.692 6.956 -4.840 1.00 0.29 N ATOM 784 CA TRP A 51 13.272 7.494 -3.517 1.00 0.29 C ATOM 785 C TRP A 51 13.093 6.333 -2.540 1.00 0.30 C ATOM 786 O TRP A 51 13.712 6.296 -1.502 1.00 0.36 O ATOM 787 CB TRP A 51 11.943 8.210 -3.789 1.00 0.27 C ATOM 788 CG TRP A 51 11.060 8.174 -2.570 1.00 0.27 C ATOM 789 CD1 TRP A 51 11.308 8.805 -1.398 1.00 0.31 C ATOM 790 CD2 TRP A 51 9.799 7.466 -2.392 1.00 0.26 C ATOM 791 NE1 TRP A 51 10.275 8.527 -0.514 1.00 0.32 N ATOM 792 CE2 TRP A 51 9.318 7.708 -1.085 1.00 0.28 C ATOM 793 CE3 TRP A 51 9.035 6.646 -3.235 1.00 0.29 C ATOM 794 CZ2 TRP A 51 8.114 7.151 -0.635 1.00 0.30 C ATOM 795 CZ3 TRP A 51 7.830 6.088 -2.789 1.00 0.34 C ATOM 796 CH2 TRP A 51 7.370 6.341 -1.493 1.00 0.33 C ATOM 0 H TRP A 51 13.095 7.222 -5.623 1.00 0.29 H new ATOM 0 HA TRP A 51 14.000 8.173 -3.074 1.00 0.29 H new ATOM 0 HB2 TRP A 51 12.133 9.244 -4.076 1.00 0.27 H new ATOM 0 HB3 TRP A 51 11.433 7.735 -4.627 1.00 0.27 H new ATOM 0 HD1 TRP A 51 12.168 9.423 -1.186 1.00 0.31 H new ATOM 0 HE1 TRP A 51 10.227 8.883 0.441 1.00 0.32 H new ATOM 0 HE3 TRP A 51 9.379 6.443 -4.238 1.00 0.29 H new ATOM 0 HZ2 TRP A 51 7.765 7.347 0.368 1.00 0.30 H new ATOM 0 HZ3 TRP A 51 7.253 5.459 -3.450 1.00 0.34 H new ATOM 0 HH2 TRP A 51 6.439 5.909 -1.156 1.00 0.33 H new ATOM 807 N TYR A 52 12.263 5.378 -2.885 1.00 0.30 N ATOM 808 CA TYR A 52 12.056 4.206 -1.985 1.00 0.33 C ATOM 809 C TYR A 52 13.382 3.467 -1.758 1.00 0.37 C ATOM 810 O TYR A 52 13.638 2.956 -0.687 1.00 0.43 O ATOM 811 CB TYR A 52 11.056 3.305 -2.717 1.00 0.36 C ATOM 812 CG TYR A 52 10.881 2.024 -1.939 1.00 0.40 C ATOM 813 CD1 TYR A 52 9.934 1.954 -0.912 1.00 0.43 C ATOM 814 CD2 TYR A 52 11.679 0.913 -2.235 1.00 0.52 C ATOM 815 CE1 TYR A 52 9.781 0.771 -0.183 1.00 0.48 C ATOM 816 CE2 TYR A 52 11.525 -0.270 -1.507 1.00 0.57 C ATOM 817 CZ TYR A 52 10.577 -0.342 -0.481 1.00 0.50 C ATOM 818 OH TYR A 52 10.428 -1.511 0.235 1.00 0.57 O ATOM 0 H TYR A 52 11.722 5.362 -3.750 1.00 0.30 H new ATOM 0 HA TYR A 52 11.688 4.505 -1.004 1.00 0.33 H new ATOM 0 HB2 TYR A 52 10.098 3.815 -2.822 1.00 0.36 H new ATOM 0 HB3 TYR A 52 11.413 3.087 -3.724 1.00 0.36 H new ATOM 0 HD1 TYR A 52 9.321 2.813 -0.682 1.00 0.43 H new ATOM 0 HD2 TYR A 52 12.413 0.970 -3.025 1.00 0.52 H new ATOM 0 HE1 TYR A 52 9.049 0.715 0.610 1.00 0.48 H new ATOM 0 HE2 TYR A 52 12.138 -1.129 -1.737 1.00 0.57 H new ATOM 0 HH TYR A 52 11.057 -2.183 -0.102 1.00 0.57 H new ATOM 828 N CYS A 53 14.220 3.404 -2.761 1.00 0.37 N ATOM 829 CA CYS A 53 15.526 2.695 -2.614 1.00 0.42 C ATOM 830 C CYS A 53 16.399 3.358 -1.536 1.00 0.44 C ATOM 831 O CYS A 53 16.984 2.682 -0.712 1.00 0.51 O ATOM 832 CB CYS A 53 16.187 2.800 -3.991 1.00 0.42 C ATOM 833 SG CYS A 53 17.866 2.126 -3.915 1.00 0.53 S ATOM 0 H CYS A 53 14.055 3.815 -3.680 1.00 0.37 H new ATOM 0 HA CYS A 53 15.393 1.660 -2.299 1.00 0.42 H new ATOM 0 HB2 CYS A 53 15.599 2.255 -4.730 1.00 0.42 H new ATOM 0 HB3 CYS A 53 16.217 3.841 -4.312 1.00 0.42 H new ATOM 0 HG CYS A 53 18.423 2.215 -5.086 1.00 0.53 H new ATOM 839 N GLN A 54 16.504 4.665 -1.543 1.00 0.41 N ATOM 840 CA GLN A 54 17.359 5.354 -0.519 1.00 0.45 C ATOM 841 C GLN A 54 16.638 5.492 0.840 1.00 0.44 C ATOM 842 O GLN A 54 17.271 5.455 1.880 1.00 0.46 O ATOM 843 CB GLN A 54 17.686 6.729 -1.123 1.00 0.46 C ATOM 844 CG GLN A 54 16.457 7.645 -1.076 1.00 0.42 C ATOM 845 CD GLN A 54 16.481 8.484 0.207 1.00 0.47 C ATOM 846 OE1 GLN A 54 15.474 8.618 0.875 1.00 0.49 O ATOM 847 NE2 GLN A 54 17.590 9.062 0.582 1.00 0.56 N ATOM 0 H GLN A 54 16.039 5.283 -2.208 1.00 0.41 H new ATOM 0 HA GLN A 54 18.260 4.779 -0.305 1.00 0.45 H new ATOM 0 HB2 GLN A 54 18.509 7.187 -0.574 1.00 0.46 H new ATOM 0 HB3 GLN A 54 18.018 6.610 -2.154 1.00 0.46 H new ATOM 0 HG2 GLN A 54 16.446 8.299 -1.948 1.00 0.42 H new ATOM 0 HG3 GLN A 54 15.546 7.048 -1.114 1.00 0.42 H new ATOM 0 HE21 GLN A 54 18.437 8.952 0.024 1.00 0.56 H new ATOM 0 HE22 GLN A 54 17.610 9.624 1.433 1.00 0.56 H new ATOM 856 N GLN A 55 15.335 5.657 0.852 1.00 0.42 N ATOM 857 CA GLN A 55 14.617 5.807 2.164 1.00 0.42 C ATOM 858 C GLN A 55 14.408 4.447 2.849 1.00 0.44 C ATOM 859 O GLN A 55 14.523 4.345 4.054 1.00 0.48 O ATOM 860 CB GLN A 55 13.264 6.480 1.858 1.00 0.39 C ATOM 861 CG GLN A 55 12.505 5.712 0.773 1.00 0.37 C ATOM 862 CD GLN A 55 11.358 4.913 1.393 1.00 0.40 C ATOM 863 OE1 GLN A 55 11.496 4.353 2.462 1.00 0.48 O ATOM 864 NE2 GLN A 55 10.221 4.834 0.759 1.00 0.41 N ATOM 0 H GLN A 55 14.742 5.694 0.023 1.00 0.42 H new ATOM 0 HA GLN A 55 15.207 6.411 2.853 1.00 0.42 H new ATOM 0 HB2 GLN A 55 12.662 6.525 2.766 1.00 0.39 H new ATOM 0 HB3 GLN A 55 13.429 7.507 1.534 1.00 0.39 H new ATOM 0 HG2 GLN A 55 12.113 6.408 0.032 1.00 0.37 H new ATOM 0 HG3 GLN A 55 13.185 5.039 0.251 1.00 0.37 H new ATOM 0 HE21 GLN A 55 10.104 5.304 -0.139 1.00 0.41 H new ATOM 0 HE22 GLN A 55 9.449 4.302 1.161 1.00 0.41 H new