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= 0.0602 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -0.407 X(o=-0.41,f=-0.82) 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= -1.53 X(o=-1.5,f=-1.1) USER MOD Single : A 55 GLN : amide:sc= -2.06 K(o=-2.1,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 148 N PHE A 11 -4.376 1.707 -1.333 1.00 0.68 N ATOM 149 CA PHE A 11 -3.922 2.683 -2.375 1.00 0.79 C ATOM 150 C PHE A 11 -4.575 4.058 -2.162 1.00 0.67 C ATOM 151 O PHE A 11 -3.963 5.076 -2.395 1.00 0.72 O ATOM 152 CB PHE A 11 -4.377 2.077 -3.708 1.00 0.93 C ATOM 153 CG PHE A 11 -3.500 2.551 -4.852 1.00 0.84 C ATOM 154 CD1 PHE A 11 -2.683 3.685 -4.713 1.00 1.31 C ATOM 155 CD2 PHE A 11 -3.512 1.849 -6.063 1.00 0.88 C ATOM 156 CE1 PHE A 11 -1.886 4.110 -5.781 1.00 1.34 C ATOM 157 CE2 PHE A 11 -2.715 2.275 -7.129 1.00 1.22 C ATOM 158 CZ PHE A 11 -1.902 3.405 -6.989 1.00 1.23 C ATOM 0 HA PHE A 11 -2.844 2.843 -2.338 1.00 0.79 H new ATOM 0 HB2 PHE A 11 -4.343 0.989 -3.647 1.00 0.93 H new ATOM 0 HB3 PHE A 11 -5.413 2.353 -3.902 1.00 0.93 H new ATOM 0 HD1 PHE A 11 -2.670 4.229 -3.780 1.00 1.31 H new ATOM 0 HD2 PHE A 11 -4.139 0.976 -6.174 1.00 0.88 H new ATOM 0 HE1 PHE A 11 -1.258 4.982 -5.673 1.00 1.34 H new ATOM 0 HE2 PHE A 11 -2.727 1.731 -8.062 1.00 1.22 H new ATOM 0 HZ PHE A 11 -1.287 3.733 -7.814 1.00 1.23 H new ATOM 168 N ASP A 12 -5.812 4.098 -1.732 1.00 0.61 N ATOM 169 CA ASP A 12 -6.491 5.418 -1.521 1.00 0.57 C ATOM 170 C ASP A 12 -5.798 6.222 -0.410 1.00 0.45 C ATOM 171 O ASP A 12 -5.301 7.314 -0.640 1.00 0.43 O ATOM 172 CB ASP A 12 -7.930 5.073 -1.122 1.00 0.63 C ATOM 173 CG ASP A 12 -8.851 5.252 -2.331 1.00 0.76 C ATOM 174 OD1 ASP A 12 -9.018 4.295 -3.071 1.00 0.91 O ATOM 175 OD2 ASP A 12 -9.372 6.342 -2.497 1.00 1.21 O ATOM 0 H ASP A 12 -6.380 3.279 -1.518 1.00 0.61 H new ATOM 0 HA ASP A 12 -6.454 6.037 -2.417 1.00 0.57 H new ATOM 0 HB2 ASP A 12 -7.982 4.046 -0.760 1.00 0.63 H new ATOM 0 HB3 ASP A 12 -8.256 5.716 -0.304 1.00 0.63 H new ATOM 180 N PHE A 13 -5.763 5.697 0.793 1.00 0.43 N ATOM 181 CA PHE A 13 -5.109 6.438 1.916 1.00 0.38 C ATOM 182 C PHE A 13 -3.600 6.592 1.658 1.00 0.34 C ATOM 183 O PHE A 13 -3.002 7.586 2.032 1.00 0.32 O ATOM 184 CB PHE A 13 -5.424 5.613 3.184 1.00 0.46 C ATOM 185 CG PHE A 13 -4.206 4.886 3.717 1.00 0.41 C ATOM 186 CD1 PHE A 13 -3.271 5.565 4.511 1.00 0.45 C ATOM 187 CD2 PHE A 13 -4.031 3.523 3.446 1.00 0.45 C ATOM 188 CE1 PHE A 13 -2.165 4.883 5.030 1.00 0.47 C ATOM 189 CE2 PHE A 13 -2.923 2.842 3.961 1.00 0.47 C ATOM 190 CZ PHE A 13 -1.992 3.521 4.755 1.00 0.46 C ATOM 0 H PHE A 13 -6.158 4.791 1.044 1.00 0.43 H new ATOM 0 HA PHE A 13 -5.481 7.457 2.023 1.00 0.38 H new ATOM 0 HB2 PHE A 13 -5.816 6.275 3.957 1.00 0.46 H new ATOM 0 HB3 PHE A 13 -6.206 4.888 2.958 1.00 0.46 H new ATOM 0 HD1 PHE A 13 -3.405 6.616 4.722 1.00 0.45 H new ATOM 0 HD2 PHE A 13 -4.753 2.997 2.839 1.00 0.45 H new ATOM 0 HE1 PHE A 13 -1.446 5.407 5.642 1.00 0.47 H new ATOM 0 HE2 PHE A 13 -2.786 1.793 3.746 1.00 0.47 H new ATOM 0 HZ PHE A 13 -1.139 2.994 5.156 1.00 0.46 H new ATOM 200 N LEU A 14 -2.982 5.638 1.003 1.00 0.34 N ATOM 201 CA LEU A 14 -1.524 5.776 0.719 1.00 0.31 C ATOM 202 C LEU A 14 -1.300 6.683 -0.492 1.00 0.27 C ATOM 203 O LEU A 14 -0.283 7.315 -0.592 1.00 0.27 O ATOM 204 CB LEU A 14 -0.994 4.369 0.430 1.00 0.34 C ATOM 205 CG LEU A 14 0.332 4.126 1.177 1.00 0.34 C ATOM 206 CD1 LEU A 14 1.095 5.440 1.393 1.00 0.35 C ATOM 207 CD2 LEU A 14 0.019 3.491 2.530 1.00 0.47 C ATOM 0 H LEU A 14 -3.419 4.783 0.658 1.00 0.34 H new ATOM 0 HA LEU A 14 -1.005 6.224 1.566 1.00 0.31 H new ATOM 0 HB2 LEU A 14 -1.731 3.627 0.736 1.00 0.34 H new ATOM 0 HB3 LEU A 14 -0.842 4.245 -0.642 1.00 0.34 H new ATOM 0 HG LEU A 14 0.959 3.466 0.578 1.00 0.34 H new ATOM 0 HD11 LEU A 14 2.026 5.237 1.922 1.00 0.35 H new ATOM 0 HD12 LEU A 14 1.318 5.894 0.428 1.00 0.35 H new ATOM 0 HD13 LEU A 14 0.484 6.123 1.983 1.00 0.35 H new ATOM 0 HD21 LEU A 14 0.948 3.312 3.072 1.00 0.47 H new ATOM 0 HD22 LEU A 14 -0.615 4.162 3.109 1.00 0.47 H new ATOM 0 HD23 LEU A 14 -0.499 2.544 2.377 1.00 0.47 H new ATOM 219 N ALA A 15 -2.231 6.754 -1.413 1.00 0.31 N ATOM 220 CA ALA A 15 -2.031 7.638 -2.609 1.00 0.31 C ATOM 221 C ALA A 15 -1.570 9.028 -2.152 1.00 0.29 C ATOM 222 O ALA A 15 -0.543 9.526 -2.586 1.00 0.29 O ATOM 223 CB ALA A 15 -3.397 7.719 -3.298 1.00 0.39 C ATOM 0 H ALA A 15 -3.114 6.244 -1.391 1.00 0.31 H new ATOM 0 HA ALA A 15 -1.270 7.250 -3.286 1.00 0.31 H new ATOM 0 HB1 ALA A 15 -3.322 8.352 -4.182 1.00 0.39 H new ATOM 0 HB2 ALA A 15 -3.715 6.719 -3.593 1.00 0.39 H new ATOM 0 HB3 ALA A 15 -4.127 8.144 -2.609 1.00 0.39 H new ATOM 229 N ARG A 16 -2.308 9.647 -1.258 1.00 0.30 N ATOM 230 CA ARG A 16 -1.895 10.996 -0.756 1.00 0.30 C ATOM 231 C ARG A 16 -0.660 10.871 0.157 1.00 0.27 C ATOM 232 O ARG A 16 0.137 11.786 0.255 1.00 0.29 O ATOM 233 CB ARG A 16 -3.107 11.555 0.011 1.00 0.35 C ATOM 234 CG ARG A 16 -3.370 10.739 1.286 1.00 0.37 C ATOM 235 CD ARG A 16 -4.768 10.110 1.221 1.00 0.51 C ATOM 236 NE ARG A 16 -5.701 11.169 1.704 1.00 0.96 N ATOM 237 CZ ARG A 16 -6.556 10.904 2.657 1.00 1.64 C ATOM 238 NH1 ARG A 16 -6.198 11.031 3.910 1.00 2.36 N ATOM 239 NH2 ARG A 16 -7.770 10.514 2.356 1.00 2.22 N ATOM 0 H ARG A 16 -3.171 9.279 -0.858 1.00 0.30 H new ATOM 0 HA ARG A 16 -1.613 11.663 -1.571 1.00 0.30 H new ATOM 0 HB2 ARG A 16 -2.928 12.598 0.272 1.00 0.35 H new ATOM 0 HB3 ARG A 16 -3.989 11.533 -0.629 1.00 0.35 H new ATOM 0 HG2 ARG A 16 -2.615 9.960 1.392 1.00 0.37 H new ATOM 0 HG3 ARG A 16 -3.291 11.382 2.163 1.00 0.37 H new ATOM 0 HD2 ARG A 16 -5.014 9.803 0.204 1.00 0.51 H new ATOM 0 HD3 ARG A 16 -4.827 9.219 1.846 1.00 0.51 H new ATOM 0 HE ARG A 16 -5.672 12.101 1.290 1.00 0.96 H new ATOM 0 HH11 ARG A 16 -5.253 11.336 4.142 1.00 2.36 H new ATOM 0 HH12 ARG A 16 -6.864 10.825 4.654 1.00 2.36 H new ATOM 0 HH21 ARG A 16 -8.047 10.417 1.379 1.00 2.22 H new ATOM 0 HH22 ARG A 16 -8.438 10.307 3.099 1.00 2.22 H new ATOM 253 N SER A 17 -0.489 9.743 0.811 1.00 0.25 N ATOM 254 CA SER A 17 0.703 9.563 1.699 1.00 0.25 C ATOM 255 C SER A 17 1.951 9.238 0.863 1.00 0.24 C ATOM 256 O SER A 17 3.044 9.636 1.201 1.00 0.31 O ATOM 257 CB SER A 17 0.349 8.393 2.621 1.00 0.29 C ATOM 258 OG SER A 17 0.027 8.891 3.913 1.00 0.78 O ATOM 0 H SER A 17 -1.121 8.944 0.767 1.00 0.25 H new ATOM 0 HA SER A 17 0.930 10.467 2.264 1.00 0.25 H new ATOM 0 HB2 SER A 17 -0.495 7.836 2.213 1.00 0.29 H new ATOM 0 HB3 SER A 17 1.187 7.699 2.685 1.00 0.29 H new ATOM 0 HG SER A 17 -0.202 8.143 4.504 1.00 0.78 H new ATOM 264 N PHE A 18 1.789 8.522 -0.229 1.00 0.24 N ATOM 265 CA PHE A 18 2.952 8.166 -1.103 1.00 0.24 C ATOM 266 C PHE A 18 3.698 9.438 -1.519 1.00 0.23 C ATOM 267 O PHE A 18 4.905 9.531 -1.387 1.00 0.28 O ATOM 268 CB PHE A 18 2.343 7.497 -2.342 1.00 0.26 C ATOM 269 CG PHE A 18 2.388 5.993 -2.197 1.00 0.26 C ATOM 270 CD1 PHE A 18 3.615 5.316 -2.209 1.00 0.28 C ATOM 271 CD2 PHE A 18 1.198 5.273 -2.061 1.00 0.28 C ATOM 272 CE1 PHE A 18 3.645 3.920 -2.084 1.00 0.31 C ATOM 273 CE2 PHE A 18 1.230 3.884 -1.933 1.00 0.30 C ATOM 274 CZ PHE A 18 2.450 3.205 -1.945 1.00 0.31 C ATOM 0 H PHE A 18 0.889 8.167 -0.553 1.00 0.24 H new ATOM 0 HA PHE A 18 3.660 7.514 -0.592 1.00 0.24 H new ATOM 0 HB2 PHE A 18 1.312 7.827 -2.473 1.00 0.26 H new ATOM 0 HB3 PHE A 18 2.890 7.800 -3.234 1.00 0.26 H new ATOM 0 HD1 PHE A 18 4.537 5.869 -2.314 1.00 0.28 H new ATOM 0 HD2 PHE A 18 0.251 5.793 -2.055 1.00 0.28 H new ATOM 0 HE1 PHE A 18 4.590 3.397 -2.095 1.00 0.31 H new ATOM 0 HE2 PHE A 18 0.308 3.332 -1.824 1.00 0.30 H new ATOM 0 HZ PHE A 18 2.471 2.130 -1.847 1.00 0.31 H new ATOM 284 N ALA A 19 2.977 10.422 -2.014 1.00 0.24 N ATOM 285 CA ALA A 19 3.632 11.701 -2.438 1.00 0.28 C ATOM 286 C ALA A 19 4.253 12.407 -1.224 1.00 0.27 C ATOM 287 O ALA A 19 5.328 12.971 -1.313 1.00 0.34 O ATOM 288 CB ALA A 19 2.514 12.553 -3.045 1.00 0.31 C ATOM 0 H ALA A 19 1.965 10.392 -2.141 1.00 0.24 H new ATOM 0 HA ALA A 19 4.437 11.529 -3.153 1.00 0.28 H new ATOM 0 HB1 ALA A 19 2.923 13.507 -3.378 1.00 0.31 H new ATOM 0 HB2 ALA A 19 2.078 12.029 -3.895 1.00 0.31 H new ATOM 0 HB3 ALA A 19 1.744 12.731 -2.295 1.00 0.31 H new ATOM 294 N ARG A 20 3.592 12.370 -0.090 1.00 0.24 N ATOM 295 CA ARG A 20 4.154 13.027 1.133 1.00 0.26 C ATOM 296 C ARG A 20 5.376 12.245 1.638 1.00 0.25 C ATOM 297 O ARG A 20 6.349 12.822 2.084 1.00 0.31 O ATOM 298 CB ARG A 20 3.025 12.984 2.167 1.00 0.30 C ATOM 299 CG ARG A 20 3.160 14.171 3.126 1.00 0.45 C ATOM 300 CD ARG A 20 3.580 13.669 4.513 1.00 0.99 C ATOM 301 NE ARG A 20 2.314 13.244 5.178 1.00 1.48 N ATOM 302 CZ ARG A 20 2.141 11.993 5.519 1.00 2.10 C ATOM 303 NH1 ARG A 20 1.725 11.125 4.633 1.00 2.76 N ATOM 304 NH2 ARG A 20 2.390 11.610 6.746 1.00 2.46 N ATOM 0 H ARG A 20 2.689 11.914 0.041 1.00 0.24 H new ATOM 0 HA ARG A 20 4.485 14.047 0.937 1.00 0.26 H new ATOM 0 HB2 ARG A 20 2.058 13.017 1.666 1.00 0.30 H new ATOM 0 HB3 ARG A 20 3.064 12.048 2.724 1.00 0.30 H new ATOM 0 HG2 ARG A 20 3.898 14.877 2.745 1.00 0.45 H new ATOM 0 HG3 ARG A 20 2.213 14.706 3.194 1.00 0.45 H new ATOM 0 HD2 ARG A 20 4.281 12.838 4.435 1.00 0.99 H new ATOM 0 HD3 ARG A 20 4.078 14.454 5.081 1.00 0.99 H new ATOM 0 HE ARG A 20 1.583 13.929 5.367 1.00 1.48 H new ATOM 0 HH11 ARG A 20 1.536 11.424 3.676 1.00 2.76 H new ATOM 0 HH12 ARG A 20 1.590 10.150 4.899 1.00 2.76 H new ATOM 0 HH21 ARG A 20 2.718 12.287 7.435 1.00 2.46 H new ATOM 0 HH22 ARG A 20 2.255 10.635 7.013 1.00 2.46 H new ATOM 318 N MET A 21 5.331 10.933 1.556 1.00 0.26 N ATOM 319 CA MET A 21 6.486 10.093 2.013 1.00 0.27 C ATOM 320 C MET A 21 7.736 10.403 1.174 1.00 0.29 C ATOM 321 O MET A 21 8.850 10.185 1.611 1.00 0.36 O ATOM 322 CB MET A 21 6.040 8.645 1.794 1.00 0.31 C ATOM 323 CG MET A 21 4.946 8.282 2.806 1.00 0.37 C ATOM 324 SD MET A 21 5.628 7.184 4.073 1.00 0.50 S ATOM 325 CE MET A 21 4.087 6.886 4.971 1.00 1.22 C ATOM 0 H MET A 21 4.538 10.406 1.190 1.00 0.26 H new ATOM 0 HA MET A 21 6.746 10.286 3.054 1.00 0.27 H new ATOM 0 HB2 MET A 21 5.665 8.520 0.778 1.00 0.31 H new ATOM 0 HB3 MET A 21 6.890 7.972 1.906 1.00 0.31 H new ATOM 0 HG2 MET A 21 4.551 9.186 3.269 1.00 0.37 H new ATOM 0 HG3 MET A 21 4.114 7.794 2.298 1.00 0.37 H new ATOM 0 HE1 MET A 21 4.279 6.219 5.812 1.00 1.22 H new ATOM 0 HE2 MET A 21 3.693 7.832 5.341 1.00 1.22 H new ATOM 0 HE3 MET A 21 3.359 6.426 4.302 1.00 1.22 H new ATOM 335 N HIS A 22 7.557 10.919 -0.024 1.00 0.30 N ATOM 336 CA HIS A 22 8.728 11.258 -0.893 1.00 0.36 C ATOM 337 C HIS A 22 9.660 12.243 -0.170 1.00 0.41 C ATOM 338 O HIS A 22 10.867 12.093 -0.193 1.00 0.52 O ATOM 339 CB HIS A 22 8.120 11.908 -2.139 1.00 0.43 C ATOM 340 CG HIS A 22 9.114 11.862 -3.266 1.00 0.50 C ATOM 341 ND1 HIS A 22 9.457 10.681 -3.903 1.00 0.59 N ATOM 342 CD2 HIS A 22 9.849 12.846 -3.879 1.00 0.78 C ATOM 343 CE1 HIS A 22 10.359 10.981 -4.854 1.00 0.78 C ATOM 344 NE2 HIS A 22 10.634 12.287 -4.883 1.00 0.88 N ATOM 0 H HIS A 22 6.645 11.119 -0.435 1.00 0.30 H new ATOM 0 HA HIS A 22 9.326 10.381 -1.141 1.00 0.36 H new ATOM 0 HB2 HIS A 22 7.206 11.387 -2.425 1.00 0.43 H new ATOM 0 HB3 HIS A 22 7.844 12.941 -1.925 1.00 0.43 H new ATOM 0 HD2 HIS A 22 9.822 13.894 -3.621 1.00 0.78 H new ATOM 0 HE1 HIS A 22 10.807 10.253 -5.515 1.00 0.78 H new ATOM 0 HE2 HIS A 22 11.280 12.771 -5.507 1.00 0.88 H new ATOM 352 N ALA A 23 9.104 13.242 0.472 1.00 0.43 N ATOM 353 CA ALA A 23 9.949 14.237 1.202 1.00 0.55 C ATOM 354 C ALA A 23 10.198 13.784 2.650 1.00 0.52 C ATOM 355 O ALA A 23 11.188 14.150 3.255 1.00 0.65 O ATOM 356 CB ALA A 23 9.140 15.535 1.179 1.00 0.64 C ATOM 0 H ALA A 23 8.099 13.411 0.522 1.00 0.43 H new ATOM 0 HA ALA A 23 10.929 14.354 0.740 1.00 0.55 H new ATOM 0 HB1 ALA A 23 9.694 16.318 1.697 1.00 0.64 H new ATOM 0 HB2 ALA A 23 8.965 15.836 0.146 1.00 0.64 H new ATOM 0 HB3 ALA A 23 8.184 15.377 1.678 1.00 0.64 H new ATOM 362 N GLU A 24 9.309 12.996 3.211 1.00 0.45 N ATOM 363 CA GLU A 24 9.496 12.526 4.623 1.00 0.49 C ATOM 364 C GLU A 24 10.587 11.446 4.705 1.00 0.47 C ATOM 365 O GLU A 24 11.230 11.289 5.726 1.00 0.56 O ATOM 366 CB GLU A 24 8.140 11.943 5.032 1.00 0.49 C ATOM 367 CG GLU A 24 7.355 12.981 5.840 1.00 0.57 C ATOM 368 CD GLU A 24 7.394 12.613 7.326 1.00 0.88 C ATOM 369 OE1 GLU A 24 6.518 11.882 7.758 1.00 1.14 O ATOM 370 OE2 GLU A 24 8.301 13.066 8.005 1.00 1.22 O ATOM 0 H GLU A 24 8.463 12.658 2.752 1.00 0.45 H new ATOM 0 HA GLU A 24 9.813 13.338 5.278 1.00 0.49 H new ATOM 0 HB2 GLU A 24 7.575 11.655 4.146 1.00 0.49 H new ATOM 0 HB3 GLU A 24 8.285 11.040 5.625 1.00 0.49 H new ATOM 0 HG2 GLU A 24 7.782 13.972 5.689 1.00 0.57 H new ATOM 0 HG3 GLU A 24 6.323 13.022 5.492 1.00 0.57 H new ATOM 649 N THR A 43 6.103 5.766 -15.126 1.00 0.41 N ATOM 650 CA THR A 43 6.832 7.027 -14.781 1.00 0.39 C ATOM 651 C THR A 43 6.724 7.309 -13.271 1.00 0.36 C ATOM 652 O THR A 43 7.632 7.863 -12.672 1.00 0.36 O ATOM 653 CB THR A 43 6.166 8.139 -15.613 1.00 0.46 C ATOM 654 OG1 THR A 43 6.909 9.342 -15.468 1.00 0.52 O ATOM 655 CG2 THR A 43 4.722 8.374 -15.153 1.00 0.50 C ATOM 0 HA THR A 43 7.896 6.960 -15.007 1.00 0.39 H new ATOM 0 HB THR A 43 6.151 7.831 -16.658 1.00 0.46 H new ATOM 0 HG1 THR A 43 6.489 10.052 -15.997 1.00 0.52 H new ATOM 0 HG21 THR A 43 4.272 9.164 -15.755 1.00 0.50 H new ATOM 0 HG22 THR A 43 4.148 7.455 -15.272 1.00 0.50 H new ATOM 0 HG23 THR A 43 4.718 8.671 -14.104 1.00 0.50 H new ATOM 663 N TRP A 44 5.634 6.913 -12.649 1.00 0.36 N ATOM 664 CA TRP A 44 5.485 7.142 -11.181 1.00 0.35 C ATOM 665 C TRP A 44 6.537 6.326 -10.425 1.00 0.32 C ATOM 666 O TRP A 44 7.253 6.857 -9.600 1.00 0.32 O ATOM 667 CB TRP A 44 4.063 6.683 -10.829 1.00 0.38 C ATOM 668 CG TRP A 44 3.961 6.425 -9.356 1.00 0.36 C ATOM 669 CD1 TRP A 44 4.177 5.229 -8.769 1.00 0.39 C ATOM 670 CD2 TRP A 44 3.634 7.355 -8.279 1.00 0.34 C ATOM 671 NE1 TRP A 44 4.003 5.358 -7.404 1.00 0.37 N ATOM 672 CE2 TRP A 44 3.667 6.649 -7.052 1.00 0.34 C ATOM 673 CE3 TRP A 44 3.316 8.726 -8.246 1.00 0.35 C ATOM 674 CZ2 TRP A 44 3.393 7.279 -5.837 1.00 0.34 C ATOM 675 CZ3 TRP A 44 3.040 9.363 -7.022 1.00 0.36 C ATOM 676 CH2 TRP A 44 3.078 8.640 -5.821 1.00 0.35 C ATOM 0 H TRP A 44 4.847 6.443 -13.097 1.00 0.36 H new ATOM 0 HA TRP A 44 5.633 8.186 -10.905 1.00 0.35 H new ATOM 0 HB2 TRP A 44 3.342 7.445 -11.124 1.00 0.38 H new ATOM 0 HB3 TRP A 44 3.816 5.778 -11.384 1.00 0.38 H new ATOM 0 HD1 TRP A 44 4.443 4.317 -9.283 1.00 0.39 H new ATOM 0 HE1 TRP A 44 4.110 4.593 -6.738 1.00 0.37 H new ATOM 0 HE3 TRP A 44 3.284 9.292 -9.165 1.00 0.35 H new ATOM 0 HZ2 TRP A 44 3.424 6.718 -4.915 1.00 0.34 H new ATOM 0 HZ3 TRP A 44 2.797 10.415 -7.007 1.00 0.36 H new ATOM 0 HH2 TRP A 44 2.864 9.135 -4.885 1.00 0.35 H new ATOM 687 N PHE A 45 6.645 5.044 -10.700 1.00 0.31 N ATOM 688 CA PHE A 45 7.663 4.226 -9.979 1.00 0.29 C ATOM 689 C PHE A 45 9.077 4.627 -10.398 1.00 0.27 C ATOM 690 O PHE A 45 10.010 4.370 -9.685 1.00 0.28 O ATOM 691 CB PHE A 45 7.399 2.756 -10.327 1.00 0.30 C ATOM 692 CG PHE A 45 7.834 1.869 -9.164 1.00 0.28 C ATOM 693 CD1 PHE A 45 8.534 2.410 -8.068 1.00 0.27 C ATOM 694 CD2 PHE A 45 7.525 0.503 -9.178 1.00 0.31 C ATOM 695 CE1 PHE A 45 8.914 1.588 -7.001 1.00 0.27 C ATOM 696 CE2 PHE A 45 7.910 -0.317 -8.109 1.00 0.32 C ATOM 697 CZ PHE A 45 8.602 0.227 -7.020 1.00 0.30 C ATOM 0 H PHE A 45 6.079 4.540 -11.383 1.00 0.31 H new ATOM 0 HA PHE A 45 7.586 4.387 -8.904 1.00 0.29 H new ATOM 0 HB2 PHE A 45 6.340 2.606 -10.536 1.00 0.30 H new ATOM 0 HB3 PHE A 45 7.944 2.482 -11.230 1.00 0.30 H new ATOM 0 HD1 PHE A 45 8.778 3.462 -8.051 1.00 0.27 H new ATOM 0 HD2 PHE A 45 6.989 0.081 -10.015 1.00 0.31 H new ATOM 0 HE1 PHE A 45 9.449 2.007 -6.162 1.00 0.27 H new ATOM 0 HE2 PHE A 45 7.673 -1.370 -8.125 1.00 0.32 H new ATOM 0 HZ PHE A 45 8.894 -0.406 -6.195 1.00 0.30 H new ATOM 707 N CYS A 46 9.259 5.271 -11.527 1.00 0.29 N ATOM 708 CA CYS A 46 10.645 5.686 -11.908 1.00 0.29 C ATOM 709 C CYS A 46 11.213 6.555 -10.776 1.00 0.28 C ATOM 710 O CYS A 46 12.243 6.249 -10.189 1.00 0.28 O ATOM 711 CB CYS A 46 10.495 6.494 -13.203 1.00 0.35 C ATOM 712 SG CYS A 46 11.900 6.157 -14.292 1.00 0.89 S ATOM 0 H CYS A 46 8.524 5.523 -12.188 1.00 0.29 H new ATOM 0 HA CYS A 46 11.321 4.844 -12.060 1.00 0.29 H new ATOM 0 HB2 CYS A 46 9.563 6.230 -13.703 1.00 0.35 H new ATOM 0 HB3 CYS A 46 10.445 7.559 -12.976 1.00 0.35 H new ATOM 0 HG CYS A 46 11.771 6.840 -15.390 1.00 0.89 H new ATOM 718 N ALA A 47 10.513 7.614 -10.438 1.00 0.30 N ATOM 719 CA ALA A 47 10.967 8.496 -9.320 1.00 0.31 C ATOM 720 C ALA A 47 10.673 7.830 -7.962 1.00 0.28 C ATOM 721 O ALA A 47 11.299 8.143 -6.969 1.00 0.31 O ATOM 722 CB ALA A 47 10.155 9.783 -9.471 1.00 0.38 C ATOM 0 H ALA A 47 9.646 7.904 -10.891 1.00 0.30 H new ATOM 0 HA ALA A 47 12.040 8.685 -9.356 1.00 0.31 H new ATOM 0 HB1 ALA A 47 10.433 10.483 -8.683 1.00 0.38 H new ATOM 0 HB2 ALA A 47 10.360 10.231 -10.443 1.00 0.38 H new ATOM 0 HB3 ALA A 47 9.092 9.554 -9.394 1.00 0.38 H new ATOM 728 N ARG A 48 9.730 6.912 -7.918 1.00 0.27 N ATOM 729 CA ARG A 48 9.403 6.221 -6.628 1.00 0.27 C ATOM 730 C ARG A 48 10.299 4.985 -6.432 1.00 0.25 C ATOM 731 O ARG A 48 10.365 4.423 -5.356 1.00 0.29 O ATOM 732 CB ARG A 48 7.935 5.799 -6.750 1.00 0.30 C ATOM 733 CG ARG A 48 7.043 6.811 -6.026 1.00 0.37 C ATOM 734 CD ARG A 48 6.933 8.093 -6.859 1.00 0.40 C ATOM 735 NE ARG A 48 7.464 9.170 -5.981 1.00 0.63 N ATOM 736 CZ ARG A 48 6.770 10.260 -5.791 1.00 0.80 C ATOM 737 NH1 ARG A 48 5.842 10.289 -4.871 1.00 1.40 N ATOM 738 NH2 ARG A 48 7.004 11.318 -6.524 1.00 1.13 N ATOM 0 H ARG A 48 9.175 6.613 -8.720 1.00 0.27 H new ATOM 0 HA ARG A 48 9.570 6.873 -5.770 1.00 0.27 H new ATOM 0 HB2 ARG A 48 7.651 5.736 -7.801 1.00 0.30 H new ATOM 0 HB3 ARG A 48 7.796 4.806 -6.322 1.00 0.30 H new ATOM 0 HG2 ARG A 48 6.053 6.386 -5.863 1.00 0.37 H new ATOM 0 HG3 ARG A 48 7.458 7.039 -5.044 1.00 0.37 H new ATOM 0 HD2 ARG A 48 7.509 8.015 -7.781 1.00 0.40 H new ATOM 0 HD3 ARG A 48 5.900 8.290 -7.145 1.00 0.40 H new ATOM 0 HE ARG A 48 8.370 9.057 -5.527 1.00 0.63 H new ATOM 0 HH11 ARG A 48 5.661 9.461 -4.303 1.00 1.40 H new ATOM 0 HH12 ARG A 48 5.299 11.139 -4.721 1.00 1.40 H new ATOM 0 HH21 ARG A 48 7.727 11.291 -7.243 1.00 1.13 H new ATOM 0 HH22 ARG A 48 6.463 12.170 -6.377 1.00 1.13 H new ATOM 752 N TYR A 49 10.994 4.570 -7.461 1.00 0.22 N ATOM 753 CA TYR A 49 11.897 3.388 -7.351 1.00 0.23 C ATOM 754 C TYR A 49 13.128 3.805 -6.570 1.00 0.23 C ATOM 755 O TYR A 49 13.483 3.217 -5.565 1.00 0.27 O ATOM 756 CB TYR A 49 12.310 3.063 -8.791 1.00 0.24 C ATOM 757 CG TYR A 49 11.642 1.796 -9.274 1.00 0.27 C ATOM 758 CD1 TYR A 49 11.708 0.627 -8.506 1.00 0.31 C ATOM 759 CD2 TYR A 49 10.970 1.786 -10.504 1.00 0.31 C ATOM 760 CE1 TYR A 49 11.101 -0.548 -8.964 1.00 0.35 C ATOM 761 CE2 TYR A 49 10.366 0.610 -10.963 1.00 0.35 C ATOM 762 CZ TYR A 49 10.430 -0.557 -10.192 1.00 0.36 C ATOM 763 OH TYR A 49 9.833 -1.716 -10.645 1.00 0.42 O ATOM 0 H TYR A 49 10.973 5.006 -8.383 1.00 0.22 H new ATOM 0 HA TYR A 49 11.425 2.539 -6.857 1.00 0.23 H new ATOM 0 HB2 TYR A 49 12.042 3.892 -9.446 1.00 0.24 H new ATOM 0 HB3 TYR A 49 13.393 2.951 -8.846 1.00 0.24 H new ATOM 0 HD1 TYR A 49 12.228 0.632 -7.559 1.00 0.31 H new ATOM 0 HD2 TYR A 49 10.918 2.687 -11.098 1.00 0.31 H new ATOM 0 HE1 TYR A 49 11.150 -1.448 -8.369 1.00 0.35 H new ATOM 0 HE2 TYR A 49 9.850 0.603 -11.912 1.00 0.35 H new ATOM 0 HH TYR A 49 9.410 -1.548 -11.513 1.00 0.42 H new ATOM 773 N ALA A 50 13.769 4.836 -7.046 1.00 0.24 N ATOM 774 CA ALA A 50 14.986 5.352 -6.373 1.00 0.26 C ATOM 775 C ALA A 50 14.633 5.913 -5.000 1.00 0.25 C ATOM 776 O ALA A 50 15.237 5.564 -4.011 1.00 0.28 O ATOM 777 CB ALA A 50 15.458 6.464 -7.285 1.00 0.30 C ATOM 0 H ALA A 50 13.495 5.348 -7.885 1.00 0.24 H new ATOM 0 HA ALA A 50 15.741 4.582 -6.214 1.00 0.26 H new ATOM 0 HB1 ALA A 50 16.361 6.914 -6.873 1.00 0.30 H new ATOM 0 HB2 ALA A 50 15.674 6.057 -8.273 1.00 0.30 H new ATOM 0 HB3 ALA A 50 14.679 7.222 -7.367 1.00 0.30 H new ATOM 783 N TRP A 51 13.655 6.779 -4.936 1.00 0.24 N ATOM 784 CA TRP A 51 13.257 7.364 -3.622 1.00 0.25 C ATOM 785 C TRP A 51 13.045 6.244 -2.601 1.00 0.23 C ATOM 786 O TRP A 51 13.655 6.245 -1.554 1.00 0.26 O ATOM 787 CB TRP A 51 11.958 8.121 -3.909 1.00 0.27 C ATOM 788 CG TRP A 51 11.048 8.087 -2.711 1.00 0.26 C ATOM 789 CD1 TRP A 51 11.222 8.787 -1.565 1.00 0.29 C ATOM 790 CD2 TRP A 51 9.831 7.307 -2.529 1.00 0.25 C ATOM 791 NE1 TRP A 51 10.186 8.484 -0.694 1.00 0.27 N ATOM 792 CE2 TRP A 51 9.301 7.577 -1.247 1.00 0.25 C ATOM 793 CE3 TRP A 51 9.147 6.402 -3.350 1.00 0.31 C ATOM 794 CZ2 TRP A 51 8.123 6.963 -0.803 1.00 0.26 C ATOM 795 CZ3 TRP A 51 7.969 5.787 -2.910 1.00 0.35 C ATOM 796 CH2 TRP A 51 7.459 6.065 -1.640 1.00 0.31 C ATOM 0 H TRP A 51 13.115 7.106 -5.737 1.00 0.24 H new ATOM 0 HA TRP A 51 14.014 8.025 -3.201 1.00 0.25 H new ATOM 0 HB2 TRP A 51 12.184 9.155 -4.171 1.00 0.27 H new ATOM 0 HB3 TRP A 51 11.454 7.677 -4.768 1.00 0.27 H new ATOM 0 HD1 TRP A 51 12.034 9.469 -1.362 1.00 0.29 H new ATOM 0 HE1 TRP A 51 10.089 8.882 0.240 1.00 0.27 H new ATOM 0 HE3 TRP A 51 9.532 6.176 -4.333 1.00 0.31 H new ATOM 0 HZ2 TRP A 51 7.732 7.183 0.179 1.00 0.26 H new ATOM 0 HZ3 TRP A 51 7.452 5.094 -3.556 1.00 0.35 H new ATOM 0 HH2 TRP A 51 6.551 5.585 -1.306 1.00 0.31 H new ATOM 807 N TYR A 52 12.197 5.285 -2.905 1.00 0.22 N ATOM 808 CA TYR A 52 11.961 4.162 -1.946 1.00 0.22 C ATOM 809 C TYR A 52 13.277 3.448 -1.620 1.00 0.23 C ATOM 810 O TYR A 52 13.444 2.910 -0.547 1.00 0.27 O ATOM 811 CB TYR A 52 11.006 3.193 -2.646 1.00 0.24 C ATOM 812 CG TYR A 52 10.756 2.028 -1.721 1.00 0.25 C ATOM 813 CD1 TYR A 52 9.904 2.188 -0.625 1.00 0.26 C ATOM 814 CD2 TYR A 52 11.395 0.801 -1.939 1.00 0.35 C ATOM 815 CE1 TYR A 52 9.685 1.125 0.255 1.00 0.30 C ATOM 816 CE2 TYR A 52 11.174 -0.266 -1.059 1.00 0.38 C ATOM 817 CZ TYR A 52 10.319 -0.103 0.040 1.00 0.33 C ATOM 818 OH TYR A 52 10.103 -1.153 0.911 1.00 0.39 O ATOM 0 H TYR A 52 11.662 5.235 -3.772 1.00 0.22 H new ATOM 0 HA TYR A 52 11.546 4.531 -1.008 1.00 0.22 H new ATOM 0 HB2 TYR A 52 10.069 3.693 -2.890 1.00 0.24 H new ATOM 0 HB3 TYR A 52 11.437 2.847 -3.586 1.00 0.24 H new ATOM 0 HD1 TYR A 52 9.414 3.136 -0.458 1.00 0.26 H new ATOM 0 HD2 TYR A 52 12.057 0.678 -2.784 1.00 0.35 H new ATOM 0 HE1 TYR A 52 9.026 1.252 1.101 1.00 0.30 H new ATOM 0 HE2 TYR A 52 11.662 -1.215 -1.227 1.00 0.38 H new ATOM 0 HH TYR A 52 10.618 -1.933 0.617 1.00 0.39 H new ATOM 828 N CYS A 53 14.203 3.447 -2.539 1.00 0.25 N ATOM 829 CA CYS A 53 15.513 2.779 -2.300 1.00 0.29 C ATOM 830 C CYS A 53 16.272 3.515 -1.192 1.00 0.31 C ATOM 831 O CYS A 53 16.461 3.006 -0.103 1.00 0.35 O ATOM 832 CB CYS A 53 16.234 2.912 -3.641 1.00 0.31 C ATOM 833 SG CYS A 53 17.792 1.992 -3.595 1.00 0.41 S ATOM 0 H CYS A 53 14.106 3.885 -3.455 1.00 0.25 H new ATOM 0 HA CYS A 53 15.423 1.741 -1.979 1.00 0.29 H new ATOM 0 HB2 CYS A 53 15.601 2.533 -4.443 1.00 0.31 H new ATOM 0 HB3 CYS A 53 16.428 3.963 -3.857 1.00 0.31 H new ATOM 0 HG CYS A 53 18.398 2.108 -4.739 1.00 0.41 H new ATOM 839 N GLN A 54 16.704 4.710 -1.485 1.00 0.30 N ATOM 840 CA GLN A 54 17.462 5.534 -0.492 1.00 0.34 C ATOM 841 C GLN A 54 16.698 5.688 0.839 1.00 0.32 C ATOM 842 O GLN A 54 17.289 5.607 1.902 1.00 0.37 O ATOM 843 CB GLN A 54 17.675 6.907 -1.161 1.00 0.36 C ATOM 844 CG GLN A 54 16.443 7.341 -1.981 1.00 0.33 C ATOM 845 CD GLN A 54 16.885 7.737 -3.393 1.00 0.39 C ATOM 846 OE1 GLN A 54 16.501 8.776 -3.892 1.00 0.47 O ATOM 847 NE2 GLN A 54 17.680 6.947 -4.067 1.00 0.43 N ATOM 0 H GLN A 54 16.562 5.162 -2.388 1.00 0.30 H new ATOM 0 HA GLN A 54 18.406 5.053 -0.236 1.00 0.34 H new ATOM 0 HB2 GLN A 54 17.885 7.655 -0.397 1.00 0.36 H new ATOM 0 HB3 GLN A 54 18.548 6.863 -1.812 1.00 0.36 H new ATOM 0 HG2 GLN A 54 15.720 6.527 -2.029 1.00 0.33 H new ATOM 0 HG3 GLN A 54 15.946 8.181 -1.495 1.00 0.33 H new ATOM 0 HE21 GLN A 54 18.004 6.074 -3.651 1.00 0.43 H new ATOM 0 HE22 GLN A 54 17.976 7.204 -5.009 1.00 0.43 H new ATOM 856 N GLN A 55 15.402 5.918 0.805 1.00 0.27 N ATOM 857 CA GLN A 55 14.646 6.085 2.094 1.00 0.26 C ATOM 858 C GLN A 55 14.571 4.761 2.874 1.00 0.26 C ATOM 859 O GLN A 55 14.663 4.759 4.085 1.00 0.33 O ATOM 860 CB GLN A 55 13.240 6.594 1.729 1.00 0.26 C ATOM 861 CG GLN A 55 12.547 5.637 0.759 1.00 0.23 C ATOM 862 CD GLN A 55 11.410 4.907 1.469 1.00 0.22 C ATOM 863 OE1 GLN A 55 11.596 4.360 2.537 1.00 0.29 O ATOM 864 NE2 GLN A 55 10.232 4.873 0.911 1.00 0.23 N ATOM 0 H GLN A 55 14.843 5.996 -0.044 1.00 0.27 H new ATOM 0 HA GLN A 55 15.155 6.795 2.745 1.00 0.26 H new ATOM 0 HB2 GLN A 55 12.641 6.698 2.633 1.00 0.26 H new ATOM 0 HB3 GLN A 55 13.313 7.584 1.279 1.00 0.26 H new ATOM 0 HG2 GLN A 55 12.157 6.191 -0.095 1.00 0.23 H new ATOM 0 HG3 GLN A 55 13.266 4.916 0.370 1.00 0.23 H new ATOM 0 HE21 GLN A 55 10.079 5.334 0.014 1.00 0.23 H new ATOM 0 HE22 GLN A 55 9.463 4.386 1.372 1.00 0.23 H new