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 HE2:sc= -2.02 K(o=-2,f=-0.84) USER MOD Set 1.2: A 29 GLN : amide:sc= 0.0643 K(o=-2,f=-0.84) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.00816 USER MOD Single : A 21 CYS SG : rot 19:sc= 0.221 USER MOD Single : A 22 THR OG1 : rot -174:sc= 1.71 USER MOD Single : A 24 GLN : amide:sc= -0.0807 X(o=-0.081,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 165:sc= -0.277 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 233 N ARG A 17 -4.339 -16.607 -1.614 1.00 55.22 N ATOM 234 CA ARG A 17 -4.638 -16.267 -3.000 1.00 12.23 C ATOM 235 C ARG A 17 -5.719 -15.192 -3.075 1.00 62.23 C ATOM 236 O ARG A 17 -5.547 -14.170 -3.742 1.00 35.41 O ATOM 237 CB ARG A 17 -5.089 -17.512 -3.766 1.00 51.24 C ATOM 238 CG ARG A 17 -4.358 -17.713 -5.084 1.00 74.00 C ATOM 239 CD ARG A 17 -4.500 -16.501 -5.991 1.00 12.42 C ATOM 240 NE ARG A 17 -3.939 -16.740 -7.318 1.00 44.22 N ATOM 241 CZ ARG A 17 -4.496 -17.542 -8.218 1.00 13.35 C ATOM 242 NH1 ARG A 17 -5.625 -18.177 -7.936 1.00 11.11 N ATOM 243 NH2 ARG A 17 -3.925 -17.709 -9.404 1.00 40.33 N ATOM 0 HA ARG A 17 -3.729 -15.876 -3.457 1.00 12.23 H new ATOM 0 HB2 ARG A 17 -4.937 -18.390 -3.138 1.00 51.24 H new ATOM 0 HB3 ARG A 17 -6.159 -17.441 -3.961 1.00 51.24 H new ATOM 0 HG2 ARG A 17 -3.302 -17.902 -4.890 1.00 74.00 H new ATOM 0 HG3 ARG A 17 -4.752 -18.595 -5.589 1.00 74.00 H new ATOM 0 HD2 ARG A 17 -5.554 -16.240 -6.085 1.00 12.42 H new ATOM 0 HD3 ARG A 17 -4.000 -15.647 -5.535 1.00 12.42 H new ATOM 0 HE ARG A 17 -3.072 -16.265 -7.567 1.00 44.22 H new ATOM 0 HH11 ARG A 17 -6.068 -18.050 -7.026 1.00 11.11 H new ATOM 0 HH12 ARG A 17 -6.051 -18.792 -8.629 1.00 11.11 H new ATOM 0 HH21 ARG A 17 -3.057 -17.221 -9.625 1.00 40.33 H new ATOM 0 HH22 ARG A 17 -4.354 -18.325 -10.094 1.00 40.33 H new ATOM 254 N PHE A 18 -6.830 -15.428 -2.387 1.00 74.23 N ATOM 255 CA PHE A 18 -7.939 -14.482 -2.377 1.00 42.23 C ATOM 256 C PHE A 18 -8.752 -14.609 -1.092 1.00 72.12 C ATOM 257 O PHE A 18 -8.609 -15.579 -0.349 1.00 33.12 O ATOM 258 CB PHE A 18 -8.843 -14.709 -3.590 1.00 33.32 C ATOM 259 CG PHE A 18 -8.523 -13.814 -4.753 1.00 14.24 C ATOM 260 CD1 PHE A 18 -9.100 -12.558 -4.857 1.00 32.23 C ATOM 261 CD2 PHE A 18 -7.646 -14.227 -5.742 1.00 63.31 C ATOM 262 CE1 PHE A 18 -8.808 -11.732 -5.926 1.00 32.23 C ATOM 263 CE2 PHE A 18 -7.350 -13.406 -6.814 1.00 43.21 C ATOM 264 CZ PHE A 18 -7.931 -12.156 -6.904 1.00 52.03 C ATOM 0 H PHE A 18 -6.987 -16.267 -1.828 1.00 74.23 H new ATOM 0 HA PHE A 18 -7.524 -13.475 -2.425 1.00 42.23 H new ATOM 0 HB2 PHE A 18 -8.757 -15.748 -3.907 1.00 33.32 H new ATOM 0 HB3 PHE A 18 -9.880 -14.551 -3.295 1.00 33.32 H new ATOM 0 HD1 PHE A 18 -9.786 -12.221 -4.094 1.00 32.23 H new ATOM 0 HD2 PHE A 18 -7.188 -15.203 -5.675 1.00 63.31 H new ATOM 0 HE1 PHE A 18 -9.265 -10.756 -5.996 1.00 32.23 H new ATOM 0 HE2 PHE A 18 -6.666 -13.741 -7.580 1.00 43.21 H new ATOM 0 HZ PHE A 18 -7.699 -11.511 -7.739 1.00 52.03 H new ATOM 273 N GLY A 19 -9.604 -13.621 -0.837 1.00 40.24 N ATOM 274 CA GLY A 19 -10.427 -13.641 0.358 1.00 5.24 C ATOM 275 C GLY A 19 -9.980 -12.619 1.386 1.00 15.10 C ATOM 276 O GLY A 19 -10.720 -11.691 1.712 1.00 51.43 O ATOM 0 H GLY A 19 -9.739 -12.807 -1.437 1.00 40.24 H new ATOM 0 HA2 GLY A 19 -11.464 -13.447 0.085 1.00 5.24 H new ATOM 0 HA3 GLY A 19 -10.395 -14.636 0.801 1.00 5.24 H new ATOM 280 N THR A 20 -8.766 -12.791 1.901 1.00 54.43 N ATOM 281 CA THR A 20 -8.224 -11.879 2.899 1.00 43.22 C ATOM 282 C THR A 20 -7.114 -11.015 2.310 1.00 11.22 C ATOM 283 O THR A 20 -6.931 -9.865 2.709 1.00 64.24 O ATOM 284 CB THR A 20 -7.671 -12.644 4.117 1.00 40.42 C ATOM 285 OG1 THR A 20 -7.219 -13.942 3.716 1.00 50.20 O ATOM 286 CG2 THR A 20 -8.734 -12.782 5.197 1.00 71.04 C ATOM 0 H THR A 20 -8.140 -13.554 1.643 1.00 54.43 H new ATOM 0 HA THR A 20 -9.046 -11.240 3.222 1.00 43.22 H new ATOM 0 HB THR A 20 -6.833 -12.078 4.524 1.00 40.42 H new ATOM 0 HG1 THR A 20 -6.867 -14.421 4.495 1.00 50.20 H new ATOM 0 HG21 THR A 20 -8.321 -13.325 6.047 1.00 71.04 H new ATOM 0 HG22 THR A 20 -9.055 -11.792 5.521 1.00 71.04 H new ATOM 0 HG23 THR A 20 -9.589 -13.328 4.798 1.00 71.04 H new ATOM 294 N CYS A 21 -6.378 -11.577 1.357 1.00 42.35 N ATOM 295 CA CYS A 21 -5.286 -10.857 0.711 1.00 63.41 C ATOM 296 C CYS A 21 -5.094 -11.335 -0.725 1.00 54.04 C ATOM 297 O CYS A 21 -5.225 -12.524 -1.020 1.00 12.25 O ATOM 298 CB CYS A 21 -3.988 -11.044 1.500 1.00 34.40 C ATOM 299 SG CYS A 21 -3.269 -12.713 1.365 1.00 72.11 S ATOM 0 H CYS A 21 -6.517 -12.528 1.015 1.00 42.35 H new ATOM 0 HA CYS A 21 -5.543 -9.798 0.692 1.00 63.41 H new ATOM 0 HB2 CYS A 21 -3.256 -10.315 1.152 1.00 34.40 H new ATOM 0 HB3 CYS A 21 -4.180 -10.827 2.551 1.00 34.40 H new ATOM 0 HG CYS A 21 -3.760 -13.314 0.322 1.00 72.11 H new ATOM 303 N THR A 22 -4.783 -10.400 -1.618 1.00 25.14 N ATOM 304 CA THR A 22 -4.574 -10.724 -3.023 1.00 71.45 C ATOM 305 C THR A 22 -4.135 -9.496 -3.812 1.00 5.24 C ATOM 306 O THR A 22 -4.050 -8.395 -3.267 1.00 42.44 O ATOM 307 CB THR A 22 -5.852 -11.301 -3.662 1.00 61.13 C ATOM 308 OG1 THR A 22 -5.551 -11.841 -4.955 1.00 12.24 O ATOM 309 CG2 THR A 22 -6.923 -10.229 -3.791 1.00 21.44 C ATOM 0 H THR A 22 -4.670 -9.412 -1.392 1.00 25.14 H new ATOM 0 HA THR A 22 -3.786 -11.476 -3.060 1.00 71.45 H new ATOM 0 HB THR A 22 -6.230 -12.094 -3.016 1.00 61.13 H new ATOM 0 HG1 THR A 22 -6.382 -12.114 -5.397 1.00 12.24 H new ATOM 0 HG21 THR A 22 -7.816 -10.659 -4.245 1.00 21.44 H new ATOM 0 HG22 THR A 22 -7.169 -9.840 -2.803 1.00 21.44 H new ATOM 0 HG23 THR A 22 -6.552 -9.418 -4.418 1.00 21.44 H new ATOM 317 N VAL A 23 -3.859 -9.690 -5.097 1.00 24.12 N ATOM 318 CA VAL A 23 -3.430 -8.597 -5.961 1.00 71.32 C ATOM 319 C VAL A 23 -4.399 -7.423 -5.884 1.00 2.44 C ATOM 320 O VAL A 23 -4.005 -6.269 -6.048 1.00 42.10 O ATOM 321 CB VAL A 23 -3.310 -9.054 -7.427 1.00 3.24 C ATOM 322 CG1 VAL A 23 -2.430 -10.291 -7.530 1.00 54.22 C ATOM 323 CG2 VAL A 23 -4.688 -9.318 -8.016 1.00 64.42 C ATOM 0 H VAL A 23 -3.925 -10.595 -5.563 1.00 24.12 H new ATOM 0 HA VAL A 23 -2.450 -8.279 -5.606 1.00 71.32 H new ATOM 0 HB VAL A 23 -2.841 -8.256 -8.002 1.00 3.24 H new ATOM 0 HG11 VAL A 23 -2.357 -10.600 -8.573 1.00 54.22 H new ATOM 0 HG12 VAL A 23 -1.435 -10.062 -7.148 1.00 54.22 H new ATOM 0 HG13 VAL A 23 -2.867 -11.098 -6.943 1.00 54.22 H new ATOM 0 HG21 VAL A 23 -4.585 -9.640 -9.052 1.00 64.42 H new ATOM 0 HG22 VAL A 23 -5.186 -10.099 -7.441 1.00 64.42 H new ATOM 0 HG23 VAL A 23 -5.281 -8.405 -7.977 1.00 64.42 H new ATOM 333 N GLN A 24 -5.668 -7.727 -5.632 1.00 54.40 N ATOM 334 CA GLN A 24 -6.696 -6.696 -5.533 1.00 62.34 C ATOM 335 C GLN A 24 -6.537 -5.891 -4.248 1.00 62.33 C ATOM 336 O GLN A 24 -6.808 -4.691 -4.217 1.00 1.24 O ATOM 337 CB GLN A 24 -8.087 -7.326 -5.586 1.00 10.33 C ATOM 338 CG GLN A 24 -8.648 -7.448 -6.993 1.00 53.53 C ATOM 339 CD GLN A 24 -10.162 -7.360 -7.028 1.00 71.51 C ATOM 340 OE1 GLN A 24 -10.737 -6.680 -7.877 1.00 60.13 O ATOM 341 NE2 GLN A 24 -10.816 -8.052 -6.102 1.00 15.01 N ATOM 0 H GLN A 24 -6.009 -8.678 -5.493 1.00 54.40 H new ATOM 0 HA GLN A 24 -6.580 -6.020 -6.380 1.00 62.34 H new ATOM 0 HB2 GLN A 24 -8.045 -8.317 -5.134 1.00 10.33 H new ATOM 0 HB3 GLN A 24 -8.770 -6.729 -4.982 1.00 10.33 H new ATOM 0 HG2 GLN A 24 -8.228 -6.660 -7.617 1.00 53.53 H new ATOM 0 HG3 GLN A 24 -8.333 -8.398 -7.424 1.00 53.53 H new ATOM 0 HE21 GLN A 24 -10.299 -8.603 -5.417 1.00 15.01 H new ATOM 0 HE22 GLN A 24 -11.835 -8.033 -6.076 1.00 15.01 H new ATOM 348 N LYS A 25 -6.095 -6.559 -3.187 1.00 55.03 N ATOM 349 CA LYS A 25 -5.898 -5.908 -1.899 1.00 0.33 C ATOM 350 C LYS A 25 -4.473 -5.382 -1.766 1.00 61.02 C ATOM 351 O LYS A 25 -4.150 -4.662 -0.820 1.00 33.04 O ATOM 352 CB LYS A 25 -6.201 -6.882 -0.759 1.00 34.33 C ATOM 353 CG LYS A 25 -7.686 -7.095 -0.519 1.00 21.02 C ATOM 354 CD LYS A 25 -8.317 -7.922 -1.627 1.00 1.04 C ATOM 355 CE LYS A 25 -9.749 -8.309 -1.287 1.00 24.24 C ATOM 356 NZ LYS A 25 -10.444 -8.935 -2.444 1.00 75.20 N1+ ATOM 0 H LYS A 25 -5.866 -7.553 -3.195 1.00 55.03 H new ATOM 0 HA LYS A 25 -6.585 -5.064 -1.840 1.00 0.33 H new ATOM 0 HB2 LYS A 25 -5.736 -7.843 -0.980 1.00 34.33 H new ATOM 0 HB3 LYS A 25 -5.743 -6.509 0.157 1.00 34.33 H new ATOM 0 HG2 LYS A 25 -7.833 -7.595 0.438 1.00 21.02 H new ATOM 0 HG3 LYS A 25 -8.187 -6.129 -0.454 1.00 21.02 H new ATOM 0 HD2 LYS A 25 -8.303 -7.356 -2.558 1.00 1.04 H new ATOM 0 HD3 LYS A 25 -7.725 -8.822 -1.793 1.00 1.04 H new ATOM 0 HE2 LYS A 25 -9.748 -9.002 -0.446 1.00 24.24 H new ATOM 0 HE3 LYS A 25 -10.299 -7.423 -0.969 1.00 24.24 H new ATOM 0 HZ1 LYS A 25 -11.416 -9.184 -2.172 1.00 75.20 H new ATOM 0 HZ2 LYS A 25 -10.468 -8.265 -3.239 1.00 75.20 H new ATOM 0 HZ3 LYS A 25 -9.934 -9.795 -2.732 1.00 75.20 H new ATOM 366 N LEU A 26 -3.622 -5.745 -2.721 1.00 22.12 N ATOM 367 CA LEU A 26 -2.230 -5.309 -2.712 1.00 2.23 C ATOM 368 C LEU A 26 -2.018 -4.146 -3.676 1.00 64.13 C ATOM 369 O LEU A 26 -1.241 -3.233 -3.401 1.00 64.12 O ATOM 370 CB LEU A 26 -1.309 -6.471 -3.084 1.00 45.13 C ATOM 371 CG LEU A 26 0.111 -6.092 -3.506 1.00 62.13 C ATOM 372 CD1 LEU A 26 0.887 -5.529 -2.325 1.00 3.11 C ATOM 373 CD2 LEU A 26 0.833 -7.297 -4.094 1.00 20.04 C ATOM 0 H LEU A 26 -3.872 -6.340 -3.511 1.00 22.12 H new ATOM 0 HA LEU A 26 -1.987 -4.970 -1.705 1.00 2.23 H new ATOM 0 HB2 LEU A 26 -1.245 -7.146 -2.230 1.00 45.13 H new ATOM 0 HB3 LEU A 26 -1.772 -7.029 -3.898 1.00 45.13 H new ATOM 0 HG LEU A 26 0.047 -5.321 -4.274 1.00 62.13 H new ATOM 0 HD11 LEU A 26 1.895 -5.265 -2.645 1.00 3.11 H new ATOM 0 HD12 LEU A 26 0.381 -4.640 -1.948 1.00 3.11 H new ATOM 0 HD13 LEU A 26 0.941 -6.278 -1.535 1.00 3.11 H new ATOM 0 HD21 LEU A 26 1.842 -7.008 -4.389 1.00 20.04 H new ATOM 0 HD22 LEU A 26 0.886 -8.090 -3.348 1.00 20.04 H new ATOM 0 HD23 LEU A 26 0.289 -7.657 -4.967 1.00 20.04 H new ATOM 384 N ALA A 27 -2.715 -4.187 -4.807 1.00 24.35 N ATOM 385 CA ALA A 27 -2.606 -3.135 -5.809 1.00 53.25 C ATOM 386 C ALA A 27 -3.103 -1.801 -5.263 1.00 52.24 C ATOM 387 O ALA A 27 -2.860 -0.747 -5.854 1.00 75.40 O ATOM 388 CB ALA A 27 -3.382 -3.517 -7.062 1.00 32.04 C ATOM 0 H ALA A 27 -3.361 -4.938 -5.052 1.00 24.35 H new ATOM 0 HA ALA A 27 -1.553 -3.022 -6.067 1.00 53.25 H new ATOM 0 HB1 ALA A 27 -3.292 -2.722 -7.802 1.00 32.04 H new ATOM 0 HB2 ALA A 27 -2.978 -4.442 -7.472 1.00 32.04 H new ATOM 0 HB3 ALA A 27 -4.433 -3.660 -6.810 1.00 32.04 H new ATOM 394 N HIS A 28 -3.800 -1.853 -4.133 1.00 5.45 N ATOM 395 CA HIS A 28 -4.331 -0.648 -3.506 1.00 53.32 C ATOM 396 C HIS A 28 -3.243 0.412 -3.359 1.00 2.24 C ATOM 397 O HIS A 28 -3.526 1.610 -3.370 1.00 30.11 O ATOM 398 CB HIS A 28 -4.926 -0.978 -2.137 1.00 34.30 C ATOM 399 CG HIS A 28 -3.897 -1.163 -1.065 1.00 44.15 C ATOM 400 ND1 HIS A 28 -3.817 -0.355 0.049 1.00 22.55 N ATOM 401 CD2 HIS A 28 -2.901 -2.071 -0.942 1.00 20.25 C ATOM 402 CE1 HIS A 28 -2.816 -0.757 0.811 1.00 32.14 C ATOM 403 NE2 HIS A 28 -2.245 -1.798 0.233 1.00 63.34 N ATOM 0 H HIS A 28 -4.010 -2.717 -3.633 1.00 5.45 H new ATOM 0 HA HIS A 28 -5.117 -0.251 -4.148 1.00 53.32 H new ATOM 0 HB2 HIS A 28 -5.605 -0.178 -1.843 1.00 34.30 H new ATOM 0 HB3 HIS A 28 -5.521 -1.887 -2.218 1.00 34.30 H new ATOM 0 HD1 HIS A 28 -4.435 0.431 0.253 1.00 22.55 H new ATOM 0 HD2 HIS A 28 -2.666 -2.863 -1.638 1.00 20.25 H new ATOM 0 HE1 HIS A 28 -2.516 -0.310 1.747 1.00 32.14 H new ATOM 410 N GLN A 29 -2.000 -0.037 -3.219 1.00 12.44 N ATOM 411 CA GLN A 29 -0.872 0.873 -3.068 1.00 2.44 C ATOM 412 C GLN A 29 -0.082 0.982 -4.368 1.00 52.10 C ATOM 413 O GLN A 29 0.703 1.913 -4.552 1.00 40.31 O ATOM 414 CB GLN A 29 0.045 0.400 -1.938 1.00 72.11 C ATOM 415 CG GLN A 29 0.376 -1.082 -2.005 1.00 34.25 C ATOM 416 CD GLN A 29 1.495 -1.474 -1.059 1.00 50.53 C ATOM 417 OE1 GLN A 29 2.673 -1.279 -1.360 1.00 63.23 O ATOM 418 NE2 GLN A 29 1.133 -2.028 0.091 1.00 13.41 N ATOM 0 H GLN A 29 -1.749 -1.026 -3.207 1.00 12.44 H new ATOM 0 HA GLN A 29 -1.264 1.859 -2.819 1.00 2.44 H new ATOM 0 HB2 GLN A 29 0.972 0.973 -1.969 1.00 72.11 H new ATOM 0 HB3 GLN A 29 -0.430 0.615 -0.981 1.00 72.11 H new ATOM 0 HG2 GLN A 29 -0.516 -1.661 -1.766 1.00 34.25 H new ATOM 0 HG3 GLN A 29 0.660 -1.341 -3.025 1.00 34.25 H new ATOM 0 HE21 GLN A 29 0.145 -2.171 0.299 1.00 13.41 H new ATOM 0 HE22 GLN A 29 1.843 -2.311 0.767 1.00 13.41 H new ATOM 425 N ILE A 30 -0.294 0.025 -5.265 1.00 14.33 N ATOM 426 CA ILE A 30 0.397 0.014 -6.548 1.00 65.03 C ATOM 427 C ILE A 30 0.152 1.309 -7.316 1.00 5.20 C ATOM 428 O ILE A 30 1.024 1.787 -8.042 1.00 2.42 O ATOM 429 CB ILE A 30 -0.046 -1.176 -7.417 1.00 75.30 C ATOM 430 CG1 ILE A 30 0.797 -2.413 -7.095 1.00 14.12 C ATOM 431 CG2 ILE A 30 0.062 -0.825 -8.893 1.00 60.51 C ATOM 432 CD1 ILE A 30 0.989 -2.643 -5.612 1.00 12.11 C ATOM 0 H ILE A 30 -0.939 -0.753 -5.127 1.00 14.33 H new ATOM 0 HA ILE A 30 1.461 -0.082 -6.331 1.00 65.03 H new ATOM 0 HB ILE A 30 -1.089 -1.401 -7.193 1.00 75.30 H new ATOM 0 HG12 ILE A 30 0.321 -3.291 -7.532 1.00 14.12 H new ATOM 0 HG13 ILE A 30 1.774 -2.311 -7.568 1.00 14.12 H new ATOM 0 HG21 ILE A 30 -0.255 -1.677 -9.494 1.00 60.51 H new ATOM 0 HG22 ILE A 30 -0.577 0.031 -9.111 1.00 60.51 H new ATOM 0 HG23 ILE A 30 1.096 -0.576 -9.133 1.00 60.51 H new ATOM 0 HD11 ILE A 30 1.595 -3.536 -5.458 1.00 12.11 H new ATOM 0 HD12 ILE A 30 1.492 -1.782 -5.172 1.00 12.11 H new ATOM 0 HD13 ILE A 30 0.018 -2.777 -5.136 1.00 12.11 H new ATOM 443 N TYR A 31 -1.039 1.872 -7.149 1.00 0.40 N ATOM 444 CA TYR A 31 -1.401 3.111 -7.827 1.00 1.10 C ATOM 445 C TYR A 31 -1.390 4.287 -6.855 1.00 63.42 C ATOM 446 O TYR A 31 -1.914 5.359 -7.156 1.00 1.13 O ATOM 447 CB TYR A 31 -2.782 2.981 -8.471 1.00 0.55 C ATOM 448 CG TYR A 31 -3.855 2.513 -7.513 1.00 54.55 C ATOM 449 CD1 TYR A 31 -4.465 3.401 -6.636 1.00 21.22 C ATOM 450 CD2 TYR A 31 -4.260 1.185 -7.487 1.00 70.40 C ATOM 451 CE1 TYR A 31 -5.446 2.978 -5.759 1.00 64.11 C ATOM 452 CE2 TYR A 31 -5.239 0.753 -6.614 1.00 73.03 C ATOM 453 CZ TYR A 31 -5.829 1.653 -5.752 1.00 4.55 C ATOM 454 OH TYR A 31 -6.806 1.229 -4.881 1.00 22.31 O ATOM 0 H TYR A 31 -1.771 1.490 -6.550 1.00 0.40 H new ATOM 0 HA TYR A 31 -0.661 3.298 -8.605 1.00 1.10 H new ATOM 0 HB2 TYR A 31 -3.073 3.946 -8.886 1.00 0.55 H new ATOM 0 HB3 TYR A 31 -2.721 2.281 -9.305 1.00 0.55 H new ATOM 0 HD1 TYR A 31 -4.168 4.439 -6.640 1.00 21.22 H new ATOM 0 HD2 TYR A 31 -3.801 0.477 -8.162 1.00 70.40 H new ATOM 0 HE1 TYR A 31 -5.910 3.681 -5.083 1.00 64.11 H new ATOM 0 HE2 TYR A 31 -5.541 -0.284 -6.607 1.00 73.03 H new ATOM 0 HH TYR A 31 -7.129 0.346 -5.157 1.00 22.31 H new ATOM 463 N GLN A 32 -0.787 4.077 -5.689 1.00 60.41 N ATOM 464 CA GLN A 32 -0.706 5.119 -4.673 1.00 44.13 C ATOM 465 C GLN A 32 0.618 5.871 -4.766 1.00 73.21 C ATOM 466 O GLN A 32 0.688 7.064 -4.472 1.00 5.01 O ATOM 467 CB GLN A 32 -0.864 4.513 -3.277 1.00 20.41 C ATOM 468 CG GLN A 32 -2.311 4.274 -2.878 1.00 51.40 C ATOM 469 CD GLN A 32 -2.920 5.459 -2.153 1.00 71.22 C ATOM 470 OE1 GLN A 32 -3.680 6.233 -2.734 1.00 41.25 O ATOM 471 NE2 GLN A 32 -2.588 5.605 -0.876 1.00 23.15 N ATOM 0 H GLN A 32 -0.348 3.195 -5.425 1.00 60.41 H new ATOM 0 HA GLN A 32 -1.517 5.826 -4.850 1.00 44.13 H new ATOM 0 HB2 GLN A 32 -0.324 3.567 -3.237 1.00 20.41 H new ATOM 0 HB3 GLN A 32 -0.399 5.176 -2.547 1.00 20.41 H new ATOM 0 HG2 GLN A 32 -2.899 4.057 -3.770 1.00 51.40 H new ATOM 0 HG3 GLN A 32 -2.367 3.393 -2.238 1.00 51.40 H new ATOM 0 HE21 GLN A 32 -1.954 4.939 -0.434 1.00 23.15 H new ATOM 0 HE22 GLN A 32 -2.967 6.383 -0.336 1.00 23.15 H new ATOM 478 N PHE A 33 1.665 5.163 -5.179 1.00 4.44 N ATOM 479 CA PHE A 33 2.988 5.764 -5.310 1.00 23.30 C ATOM 480 C PHE A 33 3.187 6.341 -6.708 1.00 40.32 C ATOM 481 O PHE A 33 4.132 7.093 -6.954 1.00 13.24 O ATOM 482 CB PHE A 33 4.073 4.726 -5.015 1.00 64.10 C ATOM 483 CG PHE A 33 4.237 3.704 -6.103 1.00 10.22 C ATOM 484 CD1 PHE A 33 5.050 3.959 -7.195 1.00 73.33 C ATOM 485 CD2 PHE A 33 3.575 2.488 -6.035 1.00 25.24 C ATOM 486 CE1 PHE A 33 5.203 3.020 -8.198 1.00 73.23 C ATOM 487 CE2 PHE A 33 3.725 1.545 -7.033 1.00 55.23 C ATOM 488 CZ PHE A 33 4.538 1.812 -8.118 1.00 1.11 C ATOM 0 H PHE A 33 1.623 4.175 -5.428 1.00 4.44 H new ATOM 0 HA PHE A 33 3.065 6.576 -4.587 1.00 23.30 H new ATOM 0 HB2 PHE A 33 5.023 5.238 -4.863 1.00 64.10 H new ATOM 0 HB3 PHE A 33 3.833 4.216 -4.082 1.00 64.10 H new ATOM 0 HD1 PHE A 33 5.571 4.903 -7.264 1.00 73.33 H new ATOM 0 HD2 PHE A 33 2.934 2.275 -5.192 1.00 25.24 H new ATOM 0 HE1 PHE A 33 5.842 3.231 -9.043 1.00 73.23 H new ATOM 0 HE2 PHE A 33 3.207 0.600 -6.965 1.00 55.23 H new ATOM 0 HZ PHE A 33 4.653 1.078 -8.902 1.00 1.11 H new ATOM 497 N THR A 34 2.290 5.984 -7.622 1.00 31.10 N ATOM 498 CA THR A 34 2.367 6.464 -8.996 1.00 1.33 C ATOM 499 C THR A 34 1.078 7.169 -9.405 1.00 63.14 C ATOM 500 O THR A 34 1.111 8.243 -10.005 1.00 53.34 O ATOM 501 CB THR A 34 2.642 5.311 -9.980 1.00 2.12 C ATOM 502 OG1 THR A 34 2.424 5.752 -11.324 1.00 71.35 O ATOM 503 CG2 THR A 34 1.746 4.119 -9.681 1.00 4.54 C ATOM 0 H THR A 34 1.502 5.364 -7.435 1.00 31.10 H new ATOM 0 HA THR A 34 3.195 7.172 -9.037 1.00 1.33 H new ATOM 0 HB THR A 34 3.681 5.003 -9.863 1.00 2.12 H new ATOM 0 HG1 THR A 34 2.602 5.014 -11.943 1.00 71.35 H new ATOM 0 HG21 THR A 34 1.958 3.318 -10.389 1.00 4.54 H new ATOM 0 HG22 THR A 34 1.935 3.767 -8.667 1.00 4.54 H new ATOM 0 HG23 THR A 34 0.702 4.417 -9.773 1.00 4.54 H new ATOM 511 N ASP A 35 -0.055 6.558 -9.075 1.00 40.53 N ATOM 512 CA ASP A 35 -1.355 7.128 -9.407 1.00 4.42 C ATOM 513 C ASP A 35 -1.429 7.490 -10.888 1.00 21.33 C ATOM 514 O ASP A 35 -1.418 8.666 -11.252 1.00 75.52 O ATOM 515 CB ASP A 35 -1.624 8.369 -8.553 1.00 52.31 C ATOM 516 CG ASP A 35 -3.034 8.900 -8.732 1.00 63.50 C ATOM 517 OD1 ASP A 35 -3.917 8.115 -9.134 1.00 74.04 O ATOM 518 OD2 ASP A 35 -3.252 10.101 -8.468 1.00 72.24 O ATOM 0 H ASP A 35 -0.099 5.668 -8.578 1.00 40.53 H new ATOM 0 HA ASP A 35 -2.117 6.378 -9.196 1.00 4.42 H new ATOM 0 HB2 ASP A 35 -1.461 8.126 -7.503 1.00 52.31 H new ATOM 0 HB3 ASP A 35 -0.909 9.149 -8.815 1.00 52.31 H new