USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 131 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 28 HIS : no HD1:sc= -0.207 X(o=-0.32,f=0.16) USER MOD Set 1.2: A 31 TYR OH : rot 130:sc= -0.118 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0577 USER MOD Single : A 21 CYS SG : rot 6:sc= 0.0203 USER MOD Single : A 22 THR OG1 : rot 154:sc= 1.5 USER MOD Single : A 24 GLN : amide:sc= -0.47 X(o=-0.47,f=-0.042) USER MOD Single : A 25 LYS NZ :NH3+ -118:sc= 0.198 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.022) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 233 N ARG A 17 -4.172 -16.180 -1.451 1.00 30.15 N ATOM 234 CA ARG A 17 -4.497 -15.912 -2.846 1.00 71.02 C ATOM 235 C ARG A 17 -5.694 -14.973 -2.955 1.00 41.52 C ATOM 236 O ARG A 17 -5.660 -13.989 -3.694 1.00 52.43 O ATOM 237 CB ARG A 17 -4.792 -17.220 -3.584 1.00 22.35 C ATOM 238 CG ARG A 17 -4.278 -17.243 -5.013 1.00 3.00 C ATOM 239 CD ARG A 17 -5.007 -16.232 -5.884 1.00 42.51 C ATOM 240 NE ARG A 17 -4.844 -16.516 -7.307 1.00 32.10 N ATOM 241 CZ ARG A 17 -3.717 -16.298 -7.977 1.00 34.13 C ATOM 242 NH1 ARG A 17 -2.660 -15.796 -7.354 1.00 70.11 N ATOM 243 NH2 ARG A 17 -3.647 -16.584 -9.270 1.00 71.31 N ATOM 0 HA ARG A 17 -3.635 -15.429 -3.307 1.00 71.02 H new ATOM 0 HB2 ARG A 17 -4.344 -18.047 -3.033 1.00 22.35 H new ATOM 0 HB3 ARG A 17 -5.869 -17.388 -3.592 1.00 22.35 H new ATOM 0 HG2 ARG A 17 -3.210 -17.027 -5.020 1.00 3.00 H new ATOM 0 HG3 ARG A 17 -4.404 -18.242 -5.430 1.00 3.00 H new ATOM 0 HD2 ARG A 17 -6.068 -16.236 -5.633 1.00 42.51 H new ATOM 0 HD3 ARG A 17 -4.632 -15.231 -5.669 1.00 42.51 H new ATOM 0 HE ARG A 17 -5.639 -16.903 -7.815 1.00 32.10 H new ATOM 0 HH11 ARG A 17 -2.711 -15.577 -6.359 1.00 70.11 H new ATOM 0 HH12 ARG A 17 -1.796 -15.629 -7.869 1.00 70.11 H new ATOM 0 HH21 ARG A 17 -4.459 -16.972 -9.751 1.00 71.31 H new ATOM 0 HH22 ARG A 17 -2.782 -16.416 -9.783 1.00 71.31 H new ATOM 254 N PHE A 18 -6.753 -15.284 -2.214 1.00 45.41 N ATOM 255 CA PHE A 18 -7.962 -14.469 -2.227 1.00 40.15 C ATOM 256 C PHE A 18 -8.618 -14.446 -0.851 1.00 13.15 C ATOM 257 O PHE A 18 -8.521 -15.407 -0.089 1.00 34.00 O ATOM 258 CB PHE A 18 -8.950 -15.002 -3.267 1.00 53.11 C ATOM 259 CG PHE A 18 -8.713 -14.465 -4.651 1.00 23.54 C ATOM 260 CD1 PHE A 18 -8.645 -13.100 -4.876 1.00 42.42 C ATOM 261 CD2 PHE A 18 -8.556 -15.326 -5.724 1.00 14.02 C ATOM 262 CE1 PHE A 18 -8.427 -12.602 -6.147 1.00 31.52 C ATOM 263 CE2 PHE A 18 -8.337 -14.835 -6.997 1.00 41.12 C ATOM 264 CZ PHE A 18 -8.273 -13.471 -7.210 1.00 34.15 C ATOM 0 H PHE A 18 -6.798 -16.095 -1.597 1.00 45.41 H new ATOM 0 HA PHE A 18 -7.680 -13.450 -2.492 1.00 40.15 H new ATOM 0 HB2 PHE A 18 -8.887 -16.090 -3.292 1.00 53.11 H new ATOM 0 HB3 PHE A 18 -9.964 -14.749 -2.956 1.00 53.11 H new ATOM 0 HD1 PHE A 18 -8.764 -12.416 -4.048 1.00 42.42 H new ATOM 0 HD2 PHE A 18 -8.605 -16.393 -5.564 1.00 14.02 H new ATOM 0 HE1 PHE A 18 -8.377 -11.535 -6.309 1.00 31.52 H new ATOM 0 HE2 PHE A 18 -8.216 -15.517 -7.825 1.00 41.12 H new ATOM 0 HZ PHE A 18 -8.103 -13.086 -8.204 1.00 34.15 H new ATOM 273 N GLY A 19 -9.288 -13.340 -0.538 1.00 71.43 N ATOM 274 CA GLY A 19 -9.950 -13.212 0.747 1.00 73.35 C ATOM 275 C GLY A 19 -9.319 -12.146 1.621 1.00 61.55 C ATOM 276 O GLY A 19 -9.650 -10.966 1.512 1.00 61.13 O ATOM 0 H GLY A 19 -9.384 -12.531 -1.152 1.00 71.43 H new ATOM 0 HA2 GLY A 19 -11.001 -12.972 0.588 1.00 73.35 H new ATOM 0 HA3 GLY A 19 -9.917 -14.170 1.266 1.00 73.35 H new ATOM 280 N THR A 20 -8.406 -12.564 2.493 1.00 42.23 N ATOM 281 CA THR A 20 -7.728 -11.638 3.391 1.00 11.33 C ATOM 282 C THR A 20 -6.788 -10.715 2.624 1.00 33.50 C ATOM 283 O THR A 20 -6.569 -9.569 3.016 1.00 2.04 O ATOM 284 CB THR A 20 -6.925 -12.388 4.471 1.00 0.41 C ATOM 285 OG1 THR A 20 -6.333 -13.565 3.911 1.00 70.11 O ATOM 286 CG2 THR A 20 -7.818 -12.771 5.641 1.00 52.30 C ATOM 0 H THR A 20 -8.120 -13.538 2.596 1.00 42.23 H new ATOM 0 HA THR A 20 -8.503 -11.042 3.873 1.00 11.33 H new ATOM 0 HB THR A 20 -6.140 -11.725 4.836 1.00 0.41 H new ATOM 0 HG1 THR A 20 -5.823 -14.035 4.603 1.00 70.11 H new ATOM 0 HG21 THR A 20 -7.229 -13.299 6.391 1.00 52.30 H new ATOM 0 HG22 THR A 20 -8.245 -11.871 6.083 1.00 52.30 H new ATOM 0 HG23 THR A 20 -8.621 -13.418 5.289 1.00 52.30 H new ATOM 294 N CYS A 21 -6.234 -11.222 1.527 1.00 42.32 N ATOM 295 CA CYS A 21 -5.317 -10.444 0.703 1.00 52.30 C ATOM 296 C CYS A 21 -5.231 -11.020 -0.707 1.00 62.03 C ATOM 297 O CYS A 21 -5.426 -12.218 -0.914 1.00 31.32 O ATOM 298 CB CYS A 21 -3.926 -10.414 1.341 1.00 71.04 C ATOM 299 SG CYS A 21 -2.999 -11.973 1.174 1.00 41.14 S ATOM 0 H CYS A 21 -6.405 -12.169 1.188 1.00 42.32 H new ATOM 0 HA CYS A 21 -5.701 -9.426 0.637 1.00 52.30 H new ATOM 0 HB2 CYS A 21 -3.347 -9.609 0.888 1.00 71.04 H new ATOM 0 HB3 CYS A 21 -4.028 -10.176 2.400 1.00 71.04 H new ATOM 0 HG CYS A 21 -3.670 -12.799 0.427 1.00 41.14 H new ATOM 303 N THR A 22 -4.935 -10.159 -1.676 1.00 10.04 N ATOM 304 CA THR A 22 -4.824 -10.580 -3.066 1.00 25.43 C ATOM 305 C THR A 22 -4.384 -9.425 -3.958 1.00 10.23 C ATOM 306 O THR A 22 -4.268 -8.286 -3.503 1.00 53.40 O ATOM 307 CB THR A 22 -6.158 -11.141 -3.592 1.00 53.20 C ATOM 308 OG1 THR A 22 -5.979 -11.680 -4.906 1.00 51.23 O ATOM 309 CG2 THR A 22 -7.226 -10.057 -3.623 1.00 64.44 C ATOM 0 H THR A 22 -4.768 -9.165 -1.522 1.00 10.04 H new ATOM 0 HA THR A 22 -4.070 -11.367 -3.098 1.00 25.43 H new ATOM 0 HB THR A 22 -6.485 -11.932 -2.918 1.00 53.20 H new ATOM 0 HG1 THR A 22 -6.649 -12.377 -5.068 1.00 51.23 H new ATOM 0 HG21 THR A 22 -8.160 -10.477 -3.998 1.00 64.44 H new ATOM 0 HG22 THR A 22 -7.381 -9.670 -2.616 1.00 64.44 H new ATOM 0 HG23 THR A 22 -6.904 -9.247 -4.277 1.00 64.44 H new ATOM 317 N VAL A 23 -4.140 -9.724 -5.229 1.00 73.13 N ATOM 318 CA VAL A 23 -3.715 -8.709 -6.185 1.00 70.04 C ATOM 319 C VAL A 23 -4.649 -7.505 -6.161 1.00 0.34 C ATOM 320 O VAL A 23 -4.234 -6.380 -6.439 1.00 25.20 O ATOM 321 CB VAL A 23 -3.661 -9.275 -7.617 1.00 51.50 C ATOM 322 CG1 VAL A 23 -2.859 -10.566 -7.652 1.00 52.14 C ATOM 323 CG2 VAL A 23 -5.067 -9.496 -8.155 1.00 31.14 C ATOM 0 H VAL A 23 -4.229 -10.661 -5.621 1.00 73.13 H new ATOM 0 HA VAL A 23 -2.715 -8.394 -5.888 1.00 70.04 H new ATOM 0 HB VAL A 23 -3.161 -8.548 -8.257 1.00 51.50 H new ATOM 0 HG11 VAL A 23 -2.832 -10.950 -8.672 1.00 52.14 H new ATOM 0 HG12 VAL A 23 -1.842 -10.372 -7.311 1.00 52.14 H new ATOM 0 HG13 VAL A 23 -3.327 -11.303 -6.999 1.00 52.14 H new ATOM 0 HG21 VAL A 23 -5.010 -9.896 -9.167 1.00 31.14 H new ATOM 0 HG22 VAL A 23 -5.595 -10.203 -7.515 1.00 31.14 H new ATOM 0 HG23 VAL A 23 -5.604 -8.548 -8.169 1.00 31.14 H new ATOM 333 N GLN A 24 -5.911 -7.749 -5.825 1.00 54.43 N ATOM 334 CA GLN A 24 -6.905 -6.684 -5.764 1.00 42.51 C ATOM 335 C GLN A 24 -6.575 -5.695 -4.651 1.00 12.31 C ATOM 336 O GLN A 24 -6.155 -4.567 -4.912 1.00 22.41 O ATOM 337 CB GLN A 24 -8.300 -7.271 -5.544 1.00 55.43 C ATOM 338 CG GLN A 24 -9.115 -7.397 -6.821 1.00 14.03 C ATOM 339 CD GLN A 24 -10.273 -8.365 -6.680 1.00 34.01 C ATOM 340 OE1 GLN A 24 -11.416 -8.036 -7.001 1.00 21.02 O ATOM 341 NE2 GLN A 24 -9.984 -9.569 -6.199 1.00 62.15 N ATOM 0 H GLN A 24 -6.270 -8.675 -5.591 1.00 54.43 H new ATOM 0 HA GLN A 24 -6.889 -6.152 -6.715 1.00 42.51 H new ATOM 0 HB2 GLN A 24 -8.203 -8.255 -5.086 1.00 55.43 H new ATOM 0 HB3 GLN A 24 -8.842 -6.643 -4.837 1.00 55.43 H new ATOM 0 HG2 GLN A 24 -9.498 -6.416 -7.101 1.00 14.03 H new ATOM 0 HG3 GLN A 24 -8.465 -7.729 -7.631 1.00 14.03 H new ATOM 0 HE21 GLN A 24 -9.023 -9.800 -5.946 1.00 62.15 H new ATOM 0 HE22 GLN A 24 -10.723 -10.263 -6.083 1.00 62.15 H new ATOM 348 N LYS A 25 -6.768 -6.124 -3.409 1.00 71.41 N ATOM 349 CA LYS A 25 -6.490 -5.277 -2.255 1.00 33.00 C ATOM 350 C LYS A 25 -5.019 -4.878 -2.214 1.00 33.43 C ATOM 351 O LYS A 25 -4.644 -3.922 -1.536 1.00 25.34 O ATOM 352 CB LYS A 25 -6.869 -6.003 -0.962 1.00 2.02 C ATOM 353 CG LYS A 25 -6.396 -7.445 -0.912 1.00 1.23 C ATOM 354 CD LYS A 25 -7.564 -8.417 -0.908 1.00 42.33 C ATOM 355 CE LYS A 25 -8.245 -8.463 0.451 1.00 35.52 C ATOM 356 NZ LYS A 25 -9.717 -8.260 0.342 1.00 63.10 N1+ ATOM 0 H LYS A 25 -7.116 -7.054 -3.175 1.00 71.41 H new ATOM 0 HA LYS A 25 -7.091 -4.372 -2.347 1.00 33.00 H new ATOM 0 HB2 LYS A 25 -6.448 -5.462 -0.115 1.00 2.02 H new ATOM 0 HB3 LYS A 25 -7.953 -5.981 -0.847 1.00 2.02 H new ATOM 0 HG2 LYS A 25 -5.756 -7.648 -1.770 1.00 1.23 H new ATOM 0 HG3 LYS A 25 -5.791 -7.599 -0.019 1.00 1.23 H new ATOM 0 HD2 LYS A 25 -8.287 -8.122 -1.669 1.00 42.33 H new ATOM 0 HD3 LYS A 25 -7.211 -9.413 -1.173 1.00 42.33 H new ATOM 0 HE2 LYS A 25 -8.045 -9.424 0.925 1.00 35.52 H new ATOM 0 HE3 LYS A 25 -7.819 -7.695 1.097 1.00 35.52 H new ATOM 0 HZ1 LYS A 25 -9.988 -7.399 0.858 1.00 63.10 H new ATOM 0 HZ2 LYS A 25 -9.981 -8.161 -0.659 1.00 63.10 H new ATOM 0 HZ3 LYS A 25 -10.212 -9.078 0.751 1.00 63.10 H new ATOM 366 N LEU A 26 -4.190 -5.617 -2.944 1.00 41.51 N ATOM 367 CA LEU A 26 -2.760 -5.338 -2.993 1.00 25.45 C ATOM 368 C LEU A 26 -2.454 -4.222 -3.986 1.00 74.04 C ATOM 369 O LEU A 26 -1.622 -3.355 -3.725 1.00 44.22 O ATOM 370 CB LEU A 26 -1.987 -6.602 -3.376 1.00 31.41 C ATOM 371 CG LEU A 26 -0.477 -6.438 -3.550 1.00 64.44 C ATOM 372 CD1 LEU A 26 0.203 -6.278 -2.199 1.00 40.41 C ATOM 373 CD2 LEU A 26 0.105 -7.626 -4.303 1.00 70.04 C ATOM 0 H LEU A 26 -4.484 -6.413 -3.509 1.00 41.51 H new ATOM 0 HA LEU A 26 -2.446 -5.012 -2.002 1.00 25.45 H new ATOM 0 HB2 LEU A 26 -2.164 -7.358 -2.611 1.00 31.41 H new ATOM 0 HB3 LEU A 26 -2.400 -6.988 -4.308 1.00 31.41 H new ATOM 0 HG LEU A 26 -0.295 -5.536 -4.135 1.00 64.44 H new ATOM 0 HD11 LEU A 26 1.277 -6.163 -2.344 1.00 40.41 H new ATOM 0 HD12 LEU A 26 -0.192 -5.396 -1.695 1.00 40.41 H new ATOM 0 HD13 LEU A 26 0.012 -7.161 -1.589 1.00 40.41 H new ATOM 0 HD21 LEU A 26 1.181 -7.492 -4.418 1.00 70.04 H new ATOM 0 HD22 LEU A 26 -0.089 -8.542 -3.744 1.00 70.04 H new ATOM 0 HD23 LEU A 26 -0.359 -7.696 -5.287 1.00 70.04 H new ATOM 384 N ALA A 27 -3.137 -4.249 -5.126 1.00 74.44 N ATOM 385 CA ALA A 27 -2.943 -3.238 -6.157 1.00 51.25 C ATOM 386 C ALA A 27 -3.384 -1.862 -5.668 1.00 61.41 C ATOM 387 O ALA A 27 -3.059 -0.841 -6.276 1.00 21.54 O ATOM 388 CB ALA A 27 -3.702 -3.618 -7.420 1.00 70.34 C ATOM 0 H ALA A 27 -3.830 -4.961 -5.358 1.00 74.44 H new ATOM 0 HA ALA A 27 -1.878 -3.190 -6.386 1.00 51.25 H new ATOM 0 HB1 ALA A 27 -3.548 -2.853 -8.181 1.00 70.34 H new ATOM 0 HB2 ALA A 27 -3.337 -4.576 -7.789 1.00 70.34 H new ATOM 0 HB3 ALA A 27 -4.766 -3.697 -7.195 1.00 70.34 H new ATOM 394 N HIS A 28 -4.127 -1.843 -4.565 1.00 53.44 N ATOM 395 CA HIS A 28 -4.613 -0.591 -3.994 1.00 33.20 C ATOM 396 C HIS A 28 -3.454 0.349 -3.681 1.00 5.12 C ATOM 397 O HIS A 28 -3.625 1.567 -3.638 1.00 14.44 O ATOM 398 CB HIS A 28 -5.421 -0.866 -2.725 1.00 25.42 C ATOM 399 CG HIS A 28 -6.895 -0.972 -2.964 1.00 50.12 C ATOM 400 ND1 HIS A 28 -7.826 -0.949 -1.947 1.00 74.42 N ATOM 401 CD2 HIS A 28 -7.599 -1.098 -4.113 1.00 61.53 C ATOM 402 CE1 HIS A 28 -9.038 -1.060 -2.460 1.00 31.45 C ATOM 403 NE2 HIS A 28 -8.928 -1.152 -3.773 1.00 53.33 N ATOM 0 H HIS A 28 -4.405 -2.678 -4.050 1.00 53.44 H new ATOM 0 HA HIS A 28 -5.258 -0.110 -4.729 1.00 33.20 H new ATOM 0 HB2 HIS A 28 -5.067 -1.793 -2.273 1.00 25.42 H new ATOM 0 HB3 HIS A 28 -5.234 -0.069 -2.006 1.00 25.42 H new ATOM 0 HD2 HIS A 28 -7.191 -1.147 -5.112 1.00 61.53 H new ATOM 0 HE1 HIS A 28 -9.962 -1.073 -1.901 1.00 31.45 H new ATOM 0 HE2 HIS A 28 -9.704 -1.248 -4.428 1.00 53.33 H new ATOM 410 N GLN A 29 -2.275 -0.225 -3.461 1.00 14.33 N ATOM 411 CA GLN A 29 -1.089 0.564 -3.150 1.00 31.43 C ATOM 412 C GLN A 29 -0.205 0.727 -4.381 1.00 55.02 C ATOM 413 O GLN A 29 0.632 1.628 -4.442 1.00 2.25 O ATOM 414 CB GLN A 29 -0.294 -0.096 -2.021 1.00 33.05 C ATOM 415 CG GLN A 29 0.135 -1.521 -2.332 1.00 23.34 C ATOM 416 CD GLN A 29 1.434 -1.902 -1.646 1.00 53.33 C ATOM 417 OE1 GLN A 29 2.516 -1.747 -2.213 1.00 30.44 O ATOM 418 NE2 GLN A 29 1.331 -2.403 -0.421 1.00 2.21 N ATOM 0 H GLN A 29 -2.116 -1.232 -3.492 1.00 14.33 H new ATOM 0 HA GLN A 29 -1.416 1.552 -2.827 1.00 31.43 H new ATOM 0 HB2 GLN A 29 0.592 0.504 -1.813 1.00 33.05 H new ATOM 0 HB3 GLN A 29 -0.899 -0.097 -1.114 1.00 33.05 H new ATOM 0 HG2 GLN A 29 -0.651 -2.209 -2.021 1.00 23.34 H new ATOM 0 HG3 GLN A 29 0.251 -1.635 -3.410 1.00 23.34 H new ATOM 0 HE21 GLN A 29 0.413 -2.513 0.009 1.00 2.21 H new ATOM 0 HE22 GLN A 29 2.170 -2.678 0.090 1.00 2.21 H new ATOM 425 N ILE A 30 -0.396 -0.151 -5.361 1.00 41.13 N ATOM 426 CA ILE A 30 0.384 -0.102 -6.591 1.00 53.04 C ATOM 427 C ILE A 30 0.295 1.272 -7.245 1.00 74.03 C ATOM 428 O ILE A 30 1.257 1.750 -7.846 1.00 24.44 O ATOM 429 CB ILE A 30 -0.087 -1.168 -7.598 1.00 34.23 C ATOM 430 CG1 ILE A 30 0.652 -2.487 -7.361 1.00 22.22 C ATOM 431 CG2 ILE A 30 0.128 -0.684 -9.023 1.00 42.15 C ATOM 432 CD1 ILE A 30 0.779 -2.854 -5.899 1.00 22.01 C ATOM 0 H ILE A 30 -1.083 -0.904 -5.327 1.00 41.13 H new ATOM 0 HA ILE A 30 1.419 -0.304 -6.316 1.00 53.04 H new ATOM 0 HB ILE A 30 -1.153 -1.338 -7.450 1.00 34.23 H new ATOM 0 HG12 ILE A 30 0.128 -3.287 -7.884 1.00 22.22 H new ATOM 0 HG13 ILE A 30 1.648 -2.420 -7.798 1.00 22.22 H new ATOM 0 HG21 ILE A 30 -0.210 -1.449 -9.722 1.00 42.15 H new ATOM 0 HG22 ILE A 30 -0.440 0.232 -9.186 1.00 42.15 H new ATOM 0 HG23 ILE A 30 1.188 -0.488 -9.185 1.00 42.15 H new ATOM 0 HD11 ILE A 30 1.313 -3.800 -5.806 1.00 22.01 H new ATOM 0 HD12 ILE A 30 1.330 -2.073 -5.374 1.00 22.01 H new ATOM 0 HD13 ILE A 30 -0.214 -2.954 -5.461 1.00 22.01 H new ATOM 443 N TYR A 31 -0.867 1.905 -7.123 1.00 15.11 N ATOM 444 CA TYR A 31 -1.083 3.226 -7.703 1.00 33.21 C ATOM 445 C TYR A 31 -1.076 4.302 -6.623 1.00 22.22 C ATOM 446 O TYR A 31 -1.531 5.423 -6.847 1.00 42.51 O ATOM 447 CB TYR A 31 -2.409 3.260 -8.465 1.00 63.22 C ATOM 448 CG TYR A 31 -3.594 2.816 -7.639 1.00 31.45 C ATOM 449 CD1 TYR A 31 -4.204 3.684 -6.742 1.00 13.24 C ATOM 450 CD2 TYR A 31 -4.103 1.528 -7.754 1.00 15.45 C ATOM 451 CE1 TYR A 31 -5.287 3.282 -5.983 1.00 13.50 C ATOM 452 CE2 TYR A 31 -5.188 1.119 -7.001 1.00 64.43 C ATOM 453 CZ TYR A 31 -5.776 1.999 -6.117 1.00 65.44 C ATOM 454 OH TYR A 31 -6.854 1.594 -5.365 1.00 10.23 O ATOM 0 H TYR A 31 -1.674 1.525 -6.628 1.00 15.11 H new ATOM 0 HA TYR A 31 -0.267 3.429 -8.397 1.00 33.21 H new ATOM 0 HB2 TYR A 31 -2.586 4.274 -8.823 1.00 63.22 H new ATOM 0 HB3 TYR A 31 -2.330 2.620 -9.344 1.00 63.22 H new ATOM 0 HD1 TYR A 31 -3.826 4.690 -6.636 1.00 13.24 H new ATOM 0 HD2 TYR A 31 -3.643 0.835 -8.443 1.00 15.45 H new ATOM 0 HE1 TYR A 31 -5.748 3.969 -5.289 1.00 13.50 H new ATOM 0 HE2 TYR A 31 -5.573 0.115 -7.105 1.00 64.43 H new ATOM 0 HH TYR A 31 -7.524 1.182 -5.949 1.00 10.23 H new ATOM 463 N GLN A 32 -0.557 3.952 -5.450 1.00 71.23 N ATOM 464 CA GLN A 32 -0.490 4.888 -4.335 1.00 62.02 C ATOM 465 C GLN A 32 0.885 5.544 -4.255 1.00 32.02 C ATOM 466 O GLN A 32 1.014 6.687 -3.818 1.00 70.11 O ATOM 467 CB GLN A 32 -0.802 4.171 -3.020 1.00 54.10 C ATOM 468 CG GLN A 32 -2.290 3.985 -2.768 1.00 33.42 C ATOM 469 CD GLN A 32 -2.920 5.182 -2.082 1.00 74.21 C ATOM 470 OE1 GLN A 32 -2.579 5.511 -0.945 1.00 53.25 O ATOM 471 NE2 GLN A 32 -3.844 5.841 -2.772 1.00 34.13 N ATOM 0 H GLN A 32 -0.177 3.027 -5.248 1.00 71.23 H new ATOM 0 HA GLN A 32 -1.234 5.666 -4.503 1.00 62.02 H new ATOM 0 HB2 GLN A 32 -0.318 3.195 -3.024 1.00 54.10 H new ATOM 0 HB3 GLN A 32 -0.370 4.738 -2.195 1.00 54.10 H new ATOM 0 HG2 GLN A 32 -2.796 3.807 -3.717 1.00 33.42 H new ATOM 0 HG3 GLN A 32 -2.443 3.097 -2.154 1.00 33.42 H new ATOM 0 HE21 GLN A 32 -4.095 5.533 -3.711 1.00 34.13 H new ATOM 0 HE22 GLN A 32 -4.302 6.655 -2.363 1.00 34.13 H new ATOM 478 N PHE A 33 1.909 4.811 -4.680 1.00 44.34 N ATOM 479 CA PHE A 33 3.276 5.322 -4.656 1.00 33.21 C ATOM 480 C PHE A 33 3.626 5.998 -5.978 1.00 64.35 C ATOM 481 O PHE A 33 4.639 6.693 -6.085 1.00 13.15 O ATOM 482 CB PHE A 33 4.261 4.186 -4.373 1.00 51.00 C ATOM 483 CG PHE A 33 4.437 3.243 -5.528 1.00 33.12 C ATOM 484 CD1 PHE A 33 5.348 3.520 -6.535 1.00 1.02 C ATOM 485 CD2 PHE A 33 3.690 2.078 -5.608 1.00 71.42 C ATOM 486 CE1 PHE A 33 5.510 2.654 -7.599 1.00 22.30 C ATOM 487 CE2 PHE A 33 3.849 1.207 -6.670 1.00 21.13 C ATOM 488 CZ PHE A 33 4.761 1.495 -7.666 1.00 3.41 C ATOM 0 H PHE A 33 1.819 3.863 -5.045 1.00 44.34 H new ATOM 0 HA PHE A 33 3.348 6.063 -3.860 1.00 33.21 H new ATOM 0 HB2 PHE A 33 5.230 4.612 -4.112 1.00 51.00 H new ATOM 0 HB3 PHE A 33 3.916 3.624 -3.505 1.00 51.00 H new ATOM 0 HD1 PHE A 33 5.938 4.423 -6.487 1.00 1.02 H new ATOM 0 HD2 PHE A 33 2.975 1.848 -4.832 1.00 71.42 H new ATOM 0 HE1 PHE A 33 6.222 2.883 -8.378 1.00 22.30 H new ATOM 0 HE2 PHE A 33 3.261 0.303 -6.720 1.00 21.13 H new ATOM 0 HZ PHE A 33 4.889 0.816 -8.496 1.00 3.41 H new ATOM 497 N THR A 34 2.786 5.788 -6.986 1.00 12.52 N ATOM 498 CA THR A 34 3.006 6.375 -8.301 1.00 43.33 C ATOM 499 C THR A 34 1.808 7.210 -8.740 1.00 34.41 C ATOM 500 O THR A 34 1.966 8.309 -9.270 1.00 1.22 O ATOM 501 CB THR A 34 3.279 5.291 -9.361 1.00 43.32 C ATOM 502 OG1 THR A 34 3.203 5.859 -10.673 1.00 61.40 O ATOM 503 CG2 THR A 34 2.280 4.151 -9.238 1.00 25.53 C ATOM 0 H THR A 34 1.945 5.214 -6.916 1.00 12.52 H new ATOM 0 HA THR A 34 3.881 7.019 -8.217 1.00 43.33 H new ATOM 0 HB THR A 34 4.281 4.895 -9.195 1.00 43.32 H new ATOM 0 HG1 THR A 34 3.379 5.164 -11.341 1.00 61.40 H new ATOM 0 HG21 THR A 34 2.492 3.398 -9.997 1.00 25.53 H new ATOM 0 HG22 THR A 34 2.360 3.702 -8.248 1.00 25.53 H new ATOM 0 HG23 THR A 34 1.270 4.535 -9.381 1.00 25.53 H new ATOM 511 N ASP A 35 0.611 6.679 -8.516 1.00 2.22 N ATOM 512 CA ASP A 35 -0.615 7.376 -8.887 1.00 35.30 C ATOM 513 C ASP A 35 -0.568 7.820 -10.345 1.00 53.15 C ATOM 514 O ASP A 35 -0.644 9.012 -10.646 1.00 33.24 O ATOM 515 CB ASP A 35 -0.833 8.587 -7.979 1.00 15.34 C ATOM 516 CG ASP A 35 -2.230 9.163 -8.108 1.00 74.23 C ATOM 517 OD1 ASP A 35 -3.180 8.377 -8.308 1.00 54.21 O ATOM 518 OD2 ASP A 35 -2.373 10.399 -8.009 1.00 3.22 O ATOM 0 H ASP A 35 0.464 5.769 -8.080 1.00 2.22 H new ATOM 0 HA ASP A 35 -1.448 6.684 -8.764 1.00 35.30 H new ATOM 0 HB2 ASP A 35 -0.657 8.297 -6.943 1.00 15.34 H new ATOM 0 HB3 ASP A 35 -0.101 9.357 -8.223 1.00 15.34 H new