USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=5 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= -0.0779 X(o=-0.2,f=-0.12) USER MOD Set 1.2: A 31 TYR OH : rot 165:sc= -0.123 USER MOD Single : A 20 THR OG1 : rot -34:sc= 0.911 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -168:sc= 1.06 USER MOD Single : A 24 GLN : amide:sc= -0.0212 X(o=-0.021,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (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=-0.028) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 233 N ARG A 17 -4.672 -16.712 -1.574 1.00 65.20 N ATOM 234 CA ARG A 17 -5.175 -16.610 -2.939 1.00 1.12 C ATOM 235 C ARG A 17 -6.103 -15.407 -3.087 1.00 21.12 C ATOM 236 O ARG A 17 -5.915 -14.570 -3.970 1.00 1.13 O ATOM 237 CB ARG A 17 -5.915 -17.890 -3.329 1.00 14.40 C ATOM 238 CG ARG A 17 -6.089 -18.060 -4.829 1.00 61.03 C ATOM 239 CD ARG A 17 -4.994 -18.935 -5.421 1.00 62.10 C ATOM 240 NE ARG A 17 -3.823 -18.155 -5.813 1.00 73.01 N ATOM 241 CZ ARG A 17 -2.731 -18.689 -6.351 1.00 34.54 C ATOM 242 NH1 ARG A 17 -2.661 -19.996 -6.557 1.00 74.30 N ATOM 243 NH2 ARG A 17 -1.707 -17.914 -6.681 1.00 44.24 N ATOM 0 HA ARG A 17 -4.323 -16.474 -3.605 1.00 1.12 H new ATOM 0 HB2 ARG A 17 -5.371 -18.748 -2.935 1.00 14.40 H new ATOM 0 HB3 ARG A 17 -6.897 -17.891 -2.856 1.00 14.40 H new ATOM 0 HG2 ARG A 17 -7.063 -18.504 -5.035 1.00 61.03 H new ATOM 0 HG3 ARG A 17 -6.076 -17.083 -5.311 1.00 61.03 H new ATOM 0 HD2 ARG A 17 -4.699 -19.690 -4.692 1.00 62.10 H new ATOM 0 HD3 ARG A 17 -5.384 -19.466 -6.290 1.00 62.10 H new ATOM 0 HE ARG A 17 -3.844 -17.146 -5.666 1.00 73.01 H new ATOM 0 HH11 ARG A 17 -3.446 -20.595 -6.303 1.00 74.30 H new ATOM 0 HH12 ARG A 17 -1.822 -20.403 -6.970 1.00 74.30 H new ATOM 0 HH21 ARG A 17 -1.757 -16.908 -6.522 1.00 44.24 H new ATOM 0 HH22 ARG A 17 -0.869 -18.324 -7.094 1.00 44.24 H new ATOM 254 N PHE A 18 -7.104 -15.328 -2.217 1.00 14.14 N ATOM 255 CA PHE A 18 -8.062 -14.229 -2.252 1.00 20.31 C ATOM 256 C PHE A 18 -8.739 -14.055 -0.895 1.00 54.23 C ATOM 257 O PHE A 18 -8.915 -15.018 -0.149 1.00 42.22 O ATOM 258 CB PHE A 18 -9.116 -14.477 -3.333 1.00 72.44 C ATOM 259 CG PHE A 18 -8.666 -14.083 -4.710 1.00 63.04 C ATOM 260 CD1 PHE A 18 -8.531 -12.748 -5.054 1.00 13.30 C ATOM 261 CD2 PHE A 18 -8.378 -15.049 -5.662 1.00 44.44 C ATOM 262 CE1 PHE A 18 -8.117 -12.381 -6.321 1.00 11.14 C ATOM 263 CE2 PHE A 18 -7.962 -14.688 -6.930 1.00 53.22 C ATOM 264 CZ PHE A 18 -7.834 -13.352 -7.260 1.00 74.54 C ATOM 0 H PHE A 18 -7.273 -16.012 -1.479 1.00 14.14 H new ATOM 0 HA PHE A 18 -7.519 -13.314 -2.488 1.00 20.31 H new ATOM 0 HB2 PHE A 18 -9.381 -15.534 -3.335 1.00 72.44 H new ATOM 0 HB3 PHE A 18 -10.020 -13.922 -3.082 1.00 72.44 H new ATOM 0 HD1 PHE A 18 -8.752 -11.984 -4.323 1.00 13.30 H new ATOM 0 HD2 PHE A 18 -8.480 -16.094 -5.410 1.00 44.44 H new ATOM 0 HE1 PHE A 18 -8.015 -11.336 -6.575 1.00 11.14 H new ATOM 0 HE2 PHE A 18 -7.737 -15.449 -7.662 1.00 53.22 H new ATOM 0 HZ PHE A 18 -7.513 -13.068 -8.251 1.00 74.54 H new ATOM 273 N GLY A 19 -9.119 -12.819 -0.584 1.00 61.14 N ATOM 274 CA GLY A 19 -9.772 -12.541 0.681 1.00 2.34 C ATOM 275 C GLY A 19 -8.903 -11.719 1.613 1.00 11.05 C ATOM 276 O GLY A 19 -8.088 -12.265 2.357 1.00 0.50 O ATOM 0 H GLY A 19 -8.986 -12.006 -1.186 1.00 61.14 H new ATOM 0 HA2 GLY A 19 -10.705 -12.009 0.496 1.00 2.34 H new ATOM 0 HA3 GLY A 19 -10.032 -13.482 1.167 1.00 2.34 H new ATOM 280 N THR A 20 -9.076 -10.402 1.573 1.00 41.14 N ATOM 281 CA THR A 20 -8.300 -9.503 2.419 1.00 42.55 C ATOM 282 C THR A 20 -6.806 -9.776 2.285 1.00 43.04 C ATOM 283 O THR A 20 -6.029 -9.496 3.198 1.00 35.12 O ATOM 284 CB THR A 20 -8.704 -9.635 3.899 1.00 70.32 C ATOM 285 OG1 THR A 20 -8.098 -10.801 4.469 1.00 3.54 O ATOM 286 CG2 THR A 20 -10.215 -9.722 4.041 1.00 15.55 C ATOM 0 H THR A 20 -9.747 -9.934 0.964 1.00 41.14 H new ATOM 0 HA THR A 20 -8.513 -8.489 2.082 1.00 42.55 H new ATOM 0 HB THR A 20 -8.356 -8.749 4.429 1.00 70.32 H new ATOM 0 HG1 THR A 20 -8.041 -11.505 3.790 1.00 3.54 H new ATOM 0 HG21 THR A 20 -10.477 -9.815 5.095 1.00 15.55 H new ATOM 0 HG22 THR A 20 -10.671 -8.821 3.632 1.00 15.55 H new ATOM 0 HG23 THR A 20 -10.582 -10.593 3.498 1.00 15.55 H new ATOM 294 N CYS A 21 -6.410 -10.323 1.140 1.00 45.24 N ATOM 295 CA CYS A 21 -5.008 -10.633 0.885 1.00 14.14 C ATOM 296 C CYS A 21 -4.822 -11.193 -0.522 1.00 2.01 C ATOM 297 O CYS A 21 -4.907 -12.401 -0.739 1.00 34.51 O ATOM 298 CB CYS A 21 -4.491 -11.638 1.918 1.00 13.23 C ATOM 299 SG CYS A 21 -2.769 -12.164 1.646 1.00 42.25 S ATOM 0 H CYS A 21 -7.040 -10.561 0.374 1.00 45.24 H new ATOM 0 HA CYS A 21 -4.436 -9.709 0.968 1.00 14.14 H new ATOM 0 HB2 CYS A 21 -4.572 -11.196 2.911 1.00 13.23 H new ATOM 0 HB3 CYS A 21 -5.134 -12.518 1.907 1.00 13.23 H new ATOM 0 HG CYS A 21 -2.423 -13.011 2.570 1.00 42.25 H new ATOM 303 N THR A 22 -4.566 -10.304 -1.477 1.00 42.51 N ATOM 304 CA THR A 22 -4.368 -10.707 -2.863 1.00 43.31 C ATOM 305 C THR A 22 -3.943 -9.522 -3.725 1.00 74.20 C ATOM 306 O THR A 22 -3.814 -8.401 -3.235 1.00 64.20 O ATOM 307 CB THR A 22 -5.647 -11.327 -3.457 1.00 4.35 C ATOM 308 OG1 THR A 22 -5.358 -11.929 -4.723 1.00 30.23 O ATOM 309 CG2 THR A 22 -6.731 -10.271 -3.626 1.00 71.40 C ATOM 0 H THR A 22 -4.491 -9.300 -1.315 1.00 42.51 H new ATOM 0 HA THR A 22 -3.576 -11.456 -2.864 1.00 43.31 H new ATOM 0 HB THR A 22 -6.009 -12.090 -2.768 1.00 4.35 H new ATOM 0 HG1 THR A 22 -6.197 -12.145 -5.182 1.00 30.23 H new ATOM 0 HG21 THR A 22 -7.625 -10.731 -4.047 1.00 71.40 H new ATOM 0 HG22 THR A 22 -6.970 -9.836 -2.655 1.00 71.40 H new ATOM 0 HG23 THR A 22 -6.376 -9.489 -4.297 1.00 71.40 H new ATOM 317 N VAL A 23 -3.730 -9.780 -5.011 1.00 61.12 N ATOM 318 CA VAL A 23 -3.322 -8.734 -5.943 1.00 21.33 C ATOM 319 C VAL A 23 -4.247 -7.526 -5.852 1.00 21.31 C ATOM 320 O VAL A 23 -3.825 -6.392 -6.076 1.00 54.11 O ATOM 321 CB VAL A 23 -3.308 -9.249 -7.394 1.00 74.13 C ATOM 322 CG1 VAL A 23 -2.498 -10.532 -7.497 1.00 53.25 C ATOM 323 CG2 VAL A 23 -4.728 -9.463 -7.896 1.00 40.33 C ATOM 0 H VAL A 23 -3.833 -10.703 -5.432 1.00 61.12 H new ATOM 0 HA VAL A 23 -2.312 -8.436 -5.662 1.00 21.33 H new ATOM 0 HB VAL A 23 -2.834 -8.497 -8.024 1.00 74.13 H new ATOM 0 HG11 VAL A 23 -2.499 -10.881 -8.530 1.00 53.25 H new ATOM 0 HG12 VAL A 23 -1.473 -10.341 -7.180 1.00 53.25 H new ATOM 0 HG13 VAL A 23 -2.941 -11.294 -6.856 1.00 53.25 H new ATOM 0 HG21 VAL A 23 -4.700 -9.827 -8.923 1.00 40.33 H new ATOM 0 HG22 VAL A 23 -5.230 -10.196 -7.265 1.00 40.33 H new ATOM 0 HG23 VAL A 23 -5.273 -8.519 -7.860 1.00 40.33 H new ATOM 333 N GLN A 24 -5.510 -7.778 -5.522 1.00 44.21 N ATOM 334 CA GLN A 24 -6.496 -6.710 -5.402 1.00 64.30 C ATOM 335 C GLN A 24 -6.219 -5.851 -4.172 1.00 54.51 C ATOM 336 O GLN A 24 -6.240 -4.622 -4.242 1.00 43.34 O ATOM 337 CB GLN A 24 -7.906 -7.296 -5.324 1.00 22.11 C ATOM 338 CG GLN A 24 -8.664 -7.232 -6.640 1.00 75.51 C ATOM 339 CD GLN A 24 -9.644 -8.378 -6.805 1.00 10.22 C ATOM 340 OE1 GLN A 24 -10.746 -8.351 -6.257 1.00 11.14 O ATOM 341 NE2 GLN A 24 -9.247 -9.393 -7.563 1.00 23.22 N ATOM 0 H GLN A 24 -5.874 -8.712 -5.333 1.00 44.21 H new ATOM 0 HA GLN A 24 -6.422 -6.079 -6.288 1.00 64.30 H new ATOM 0 HB2 GLN A 24 -7.841 -8.335 -5.001 1.00 22.11 H new ATOM 0 HB3 GLN A 24 -8.472 -6.760 -4.562 1.00 22.11 H new ATOM 0 HG2 GLN A 24 -9.203 -6.286 -6.699 1.00 75.51 H new ATOM 0 HG3 GLN A 24 -7.953 -7.245 -7.466 1.00 75.51 H new ATOM 0 HE21 GLN A 24 -8.325 -9.374 -7.998 1.00 23.22 H new ATOM 0 HE22 GLN A 24 -9.864 -10.192 -7.710 1.00 23.22 H new ATOM 348 N LYS A 25 -5.963 -6.506 -3.045 1.00 14.31 N ATOM 349 CA LYS A 25 -5.683 -5.804 -1.798 1.00 3.52 C ATOM 350 C LYS A 25 -4.278 -5.209 -1.812 1.00 12.01 C ATOM 351 O LYS A 25 -3.979 -4.279 -1.063 1.00 22.01 O ATOM 352 CB LYS A 25 -5.835 -6.753 -0.608 1.00 71.55 C ATOM 353 CG LYS A 25 -7.259 -6.854 -0.087 1.00 42.03 C ATOM 354 CD LYS A 25 -8.230 -7.238 -1.191 1.00 51.20 C ATOM 355 CE LYS A 25 -9.599 -7.590 -0.630 1.00 41.41 C ATOM 356 NZ LYS A 25 -10.346 -6.380 -0.189 1.00 51.03 N1+ ATOM 0 H LYS A 25 -5.944 -7.523 -2.969 1.00 14.31 H new ATOM 0 HA LYS A 25 -6.402 -4.991 -1.699 1.00 3.52 H new ATOM 0 HB2 LYS A 25 -5.493 -7.746 -0.900 1.00 71.55 H new ATOM 0 HB3 LYS A 25 -5.185 -6.416 0.200 1.00 71.55 H new ATOM 0 HG2 LYS A 25 -7.304 -7.594 0.712 1.00 42.03 H new ATOM 0 HG3 LYS A 25 -7.558 -5.899 0.346 1.00 42.03 H new ATOM 0 HD2 LYS A 25 -8.326 -6.413 -1.896 1.00 51.20 H new ATOM 0 HD3 LYS A 25 -7.834 -8.088 -1.747 1.00 51.20 H new ATOM 0 HE2 LYS A 25 -10.178 -8.117 -1.388 1.00 41.41 H new ATOM 0 HE3 LYS A 25 -9.482 -8.271 0.213 1.00 41.41 H new ATOM 0 HZ1 LYS A 25 -11.274 -6.663 0.187 1.00 51.03 H new ATOM 0 HZ2 LYS A 25 -9.806 -5.890 0.553 1.00 51.03 H new ATOM 0 HZ3 LYS A 25 -10.481 -5.741 -0.998 1.00 51.03 H new ATOM 366 N LEU A 26 -3.421 -5.752 -2.670 1.00 0.34 N ATOM 367 CA LEU A 26 -2.047 -5.274 -2.783 1.00 23.00 C ATOM 368 C LEU A 26 -1.955 -4.107 -3.761 1.00 1.12 C ATOM 369 O LEU A 26 -1.248 -3.131 -3.512 1.00 61.11 O ATOM 370 CB LEU A 26 -1.127 -6.409 -3.238 1.00 0.33 C ATOM 371 CG LEU A 26 0.238 -5.989 -3.783 1.00 13.12 C ATOM 372 CD1 LEU A 26 1.075 -5.345 -2.688 1.00 73.41 C ATOM 373 CD2 LEU A 26 0.965 -7.185 -4.379 1.00 23.31 C ATOM 0 H LEU A 26 -3.653 -6.523 -3.297 1.00 0.34 H new ATOM 0 HA LEU A 26 -1.727 -4.927 -1.800 1.00 23.00 H new ATOM 0 HB2 LEU A 26 -0.968 -7.081 -2.395 1.00 0.33 H new ATOM 0 HB3 LEU A 26 -1.643 -6.981 -4.009 1.00 0.33 H new ATOM 0 HG LEU A 26 0.082 -5.254 -4.572 1.00 13.12 H new ATOM 0 HD11 LEU A 26 2.043 -5.053 -3.095 1.00 73.41 H new ATOM 0 HD12 LEU A 26 0.560 -4.463 -2.307 1.00 73.41 H new ATOM 0 HD13 LEU A 26 1.223 -6.057 -1.876 1.00 73.41 H new ATOM 0 HD21 LEU A 26 1.935 -6.867 -4.762 1.00 23.31 H new ATOM 0 HD22 LEU A 26 1.109 -7.943 -3.610 1.00 23.31 H new ATOM 0 HD23 LEU A 26 0.372 -7.602 -5.193 1.00 23.31 H new ATOM 384 N ALA A 27 -2.676 -4.214 -4.872 1.00 71.41 N ATOM 385 CA ALA A 27 -2.678 -3.166 -5.885 1.00 72.12 C ATOM 386 C ALA A 27 -3.173 -1.846 -5.306 1.00 5.42 C ATOM 387 O ALA A 27 -2.936 -0.779 -5.877 1.00 32.41 O ATOM 388 CB ALA A 27 -3.538 -3.580 -7.070 1.00 34.53 C ATOM 0 H ALA A 27 -3.266 -5.016 -5.093 1.00 71.41 H new ATOM 0 HA ALA A 27 -1.653 -3.022 -6.227 1.00 72.12 H new ATOM 0 HB1 ALA A 27 -3.531 -2.788 -7.819 1.00 34.53 H new ATOM 0 HB2 ALA A 27 -3.140 -4.496 -7.506 1.00 34.53 H new ATOM 0 HB3 ALA A 27 -4.561 -3.753 -6.735 1.00 34.53 H new ATOM 394 N HIS A 28 -3.860 -1.922 -4.171 1.00 42.14 N ATOM 395 CA HIS A 28 -4.387 -0.730 -3.516 1.00 34.04 C ATOM 396 C HIS A 28 -3.289 0.309 -3.309 1.00 73.42 C ATOM 397 O HIS A 28 -3.557 1.510 -3.278 1.00 62.54 O ATOM 398 CB HIS A 28 -5.016 -1.099 -2.171 1.00 21.20 C ATOM 399 CG HIS A 28 -6.512 -1.041 -2.173 1.00 41.51 C ATOM 400 ND1 HIS A 28 -7.226 -0.002 -1.615 1.00 4.30 N ATOM 401 CD2 HIS A 28 -7.431 -1.901 -2.671 1.00 1.32 C ATOM 402 CE1 HIS A 28 -8.519 -0.225 -1.768 1.00 52.13 C ATOM 403 NE2 HIS A 28 -8.671 -1.372 -2.407 1.00 24.22 N ATOM 0 H HIS A 28 -4.065 -2.796 -3.686 1.00 42.14 H new ATOM 0 HA HIS A 28 -5.152 -0.299 -4.162 1.00 34.04 H new ATOM 0 HB2 HIS A 28 -4.700 -2.105 -1.895 1.00 21.20 H new ATOM 0 HB3 HIS A 28 -4.636 -0.424 -1.404 1.00 21.20 H new ATOM 0 HD2 HIS A 28 -7.227 -2.831 -3.181 1.00 1.32 H new ATOM 0 HE1 HIS A 28 -9.316 0.420 -1.429 1.00 52.13 H new ATOM 0 HE2 HIS A 28 -9.563 -1.795 -2.662 1.00 24.22 H new ATOM 410 N GLN A 29 -2.054 -0.163 -3.169 1.00 13.41 N ATOM 411 CA GLN A 29 -0.917 0.725 -2.965 1.00 23.25 C ATOM 412 C GLN A 29 -0.166 0.958 -4.272 1.00 62.11 C ATOM 413 O GLN A 29 0.554 1.947 -4.418 1.00 32.30 O ATOM 414 CB GLN A 29 0.031 0.142 -1.915 1.00 13.23 C ATOM 415 CG GLN A 29 0.561 -1.237 -2.273 1.00 22.10 C ATOM 416 CD GLN A 29 1.946 -1.493 -1.713 1.00 72.13 C ATOM 417 OE1 GLN A 29 2.946 -1.383 -2.423 1.00 0.21 O ATOM 418 NE2 GLN A 29 2.012 -1.837 -0.432 1.00 72.20 N ATOM 0 H GLN A 29 -1.816 -1.155 -3.193 1.00 13.41 H new ATOM 0 HA GLN A 29 -1.296 1.683 -2.610 1.00 23.25 H new ATOM 0 HB2 GLN A 29 0.872 0.822 -1.780 1.00 13.23 H new ATOM 0 HB3 GLN A 29 -0.490 0.085 -0.959 1.00 13.23 H new ATOM 0 HG2 GLN A 29 -0.125 -1.995 -1.896 1.00 22.10 H new ATOM 0 HG3 GLN A 29 0.587 -1.342 -3.358 1.00 22.10 H new ATOM 0 HE21 GLN A 29 1.158 -1.916 0.119 1.00 72.20 H new ATOM 0 HE22 GLN A 29 2.917 -2.022 0.000 1.00 72.20 H new ATOM 425 N ILE A 30 -0.338 0.042 -5.218 1.00 72.44 N ATOM 426 CA ILE A 30 0.323 0.148 -6.513 1.00 20.44 C ATOM 427 C ILE A 30 0.050 1.500 -7.161 1.00 21.05 C ATOM 428 O ILE A 30 0.892 2.037 -7.881 1.00 0.31 O ATOM 429 CB ILE A 30 -0.133 -0.970 -7.471 1.00 4.45 C ATOM 430 CG1 ILE A 30 0.741 -2.212 -7.294 1.00 33.34 C ATOM 431 CG2 ILE A 30 -0.085 -0.483 -8.912 1.00 22.15 C ATOM 432 CD1 ILE A 30 0.998 -2.569 -5.846 1.00 1.34 C ATOM 0 H ILE A 30 -0.930 -0.782 -5.112 1.00 72.44 H new ATOM 0 HA ILE A 30 1.393 0.045 -6.330 1.00 20.44 H new ATOM 0 HB ILE A 30 -1.162 -1.237 -7.231 1.00 4.45 H new ATOM 0 HG12 ILE A 30 0.262 -3.057 -7.789 1.00 33.34 H new ATOM 0 HG13 ILE A 30 1.695 -2.049 -7.795 1.00 33.34 H new ATOM 0 HG21 ILE A 30 -0.410 -1.283 -9.577 1.00 22.15 H new ATOM 0 HG22 ILE A 30 -0.746 0.376 -9.028 1.00 22.15 H new ATOM 0 HG23 ILE A 30 0.935 -0.193 -9.164 1.00 22.15 H new ATOM 0 HD11 ILE A 30 1.624 -3.460 -5.797 1.00 1.34 H new ATOM 0 HD12 ILE A 30 1.505 -1.741 -5.352 1.00 1.34 H new ATOM 0 HD13 ILE A 30 0.050 -2.764 -5.346 1.00 1.34 H new ATOM 443 N TYR A 31 -1.131 2.048 -6.898 1.00 5.14 N ATOM 444 CA TYR A 31 -1.516 3.339 -7.454 1.00 42.54 C ATOM 445 C TYR A 31 -1.536 4.416 -6.373 1.00 74.50 C ATOM 446 O TYR A 31 -2.176 5.455 -6.530 1.00 3.33 O ATOM 447 CB TYR A 31 -2.890 3.243 -8.119 1.00 33.03 C ATOM 448 CG TYR A 31 -3.969 2.709 -7.204 1.00 22.23 C ATOM 449 CD1 TYR A 31 -4.576 3.530 -6.260 1.00 40.23 C ATOM 450 CD2 TYR A 31 -4.381 1.385 -7.281 1.00 22.23 C ATOM 451 CE1 TYR A 31 -5.561 3.048 -5.422 1.00 35.43 C ATOM 452 CE2 TYR A 31 -5.367 0.894 -6.446 1.00 52.13 C ATOM 453 CZ TYR A 31 -5.954 1.729 -5.518 1.00 71.13 C ATOM 454 OH TYR A 31 -6.935 1.243 -4.686 1.00 12.14 O ATOM 0 H TYR A 31 -1.839 1.618 -6.303 1.00 5.14 H new ATOM 0 HA TYR A 31 -0.775 3.617 -8.204 1.00 42.54 H new ATOM 0 HB2 TYR A 31 -3.182 4.231 -8.474 1.00 33.03 H new ATOM 0 HB3 TYR A 31 -2.816 2.599 -8.995 1.00 33.03 H new ATOM 0 HD1 TYR A 31 -4.271 4.563 -6.181 1.00 40.23 H new ATOM 0 HD2 TYR A 31 -3.923 0.728 -8.006 1.00 22.23 H new ATOM 0 HE1 TYR A 31 -6.022 3.700 -4.695 1.00 35.43 H new ATOM 0 HE2 TYR A 31 -5.676 -0.138 -6.520 1.00 52.13 H new ATOM 0 HH TYR A 31 -7.262 0.386 -5.032 1.00 12.14 H new ATOM 463 N GLN A 32 -0.831 4.156 -5.277 1.00 44.44 N ATOM 464 CA GLN A 32 -0.767 5.102 -4.169 1.00 10.34 C ATOM 465 C GLN A 32 0.564 5.848 -4.165 1.00 74.32 C ATOM 466 O GLN A 32 0.636 7.009 -3.762 1.00 64.44 O ATOM 467 CB GLN A 32 -0.962 4.375 -2.838 1.00 61.11 C ATOM 468 CG GLN A 32 -2.415 4.051 -2.529 1.00 1.33 C ATOM 469 CD GLN A 32 -3.113 5.165 -1.772 1.00 61.34 C ATOM 470 OE1 GLN A 32 -3.536 6.159 -2.361 1.00 11.42 O ATOM 471 NE2 GLN A 32 -3.237 5.002 -0.460 1.00 74.35 N ATOM 0 H GLN A 32 -0.297 3.299 -5.132 1.00 44.44 H new ATOM 0 HA GLN A 32 -1.569 5.829 -4.299 1.00 10.34 H new ATOM 0 HB2 GLN A 32 -0.387 3.449 -2.852 1.00 61.11 H new ATOM 0 HB3 GLN A 32 -0.557 4.990 -2.035 1.00 61.11 H new ATOM 0 HG2 GLN A 32 -2.947 3.861 -3.461 1.00 1.33 H new ATOM 0 HG3 GLN A 32 -2.462 3.133 -1.943 1.00 1.33 H new ATOM 0 HE21 GLN A 32 -2.871 4.161 -0.014 1.00 74.35 H new ATOM 0 HE22 GLN A 32 -3.698 5.718 0.101 1.00 74.35 H new ATOM 478 N PHE A 33 1.616 5.171 -4.615 1.00 0.53 N ATOM 479 CA PHE A 33 2.946 5.768 -4.661 1.00 13.50 C ATOM 480 C PHE A 33 3.174 6.486 -5.989 1.00 33.13 C ATOM 481 O PHE A 33 4.061 7.332 -6.107 1.00 52.12 O ATOM 482 CB PHE A 33 4.017 4.696 -4.459 1.00 21.44 C ATOM 483 CG PHE A 33 4.171 3.770 -5.632 1.00 14.52 C ATOM 484 CD1 PHE A 33 4.936 4.139 -6.726 1.00 63.21 C ATOM 485 CD2 PHE A 33 3.548 2.533 -5.641 1.00 31.02 C ATOM 486 CE1 PHE A 33 5.078 3.290 -7.807 1.00 23.15 C ATOM 487 CE2 PHE A 33 3.685 1.680 -6.719 1.00 61.43 C ATOM 488 CZ PHE A 33 4.453 2.058 -7.803 1.00 42.43 C ATOM 0 H PHE A 33 1.573 4.209 -4.953 1.00 0.53 H new ATOM 0 HA PHE A 33 3.017 6.499 -3.855 1.00 13.50 H new ATOM 0 HB2 PHE A 33 4.973 5.182 -4.263 1.00 21.44 H new ATOM 0 HB3 PHE A 33 3.770 4.110 -3.574 1.00 21.44 H new ATOM 0 HD1 PHE A 33 5.427 5.101 -6.734 1.00 63.21 H new ATOM 0 HD2 PHE A 33 2.948 2.232 -4.795 1.00 31.02 H new ATOM 0 HE1 PHE A 33 5.677 3.589 -8.654 1.00 23.15 H new ATOM 0 HE2 PHE A 33 3.192 0.719 -6.714 1.00 61.43 H new ATOM 0 HZ PHE A 33 4.565 1.392 -8.646 1.00 42.43 H new ATOM 497 N THR A 34 2.366 6.141 -6.987 1.00 20.41 N ATOM 498 CA THR A 34 2.479 6.749 -8.307 1.00 24.30 C ATOM 499 C THR A 34 1.109 7.114 -8.864 1.00 54.00 C ATOM 500 O THR A 34 0.935 8.170 -9.472 1.00 23.22 O ATOM 501 CB THR A 34 3.191 5.810 -9.299 1.00 31.33 C ATOM 502 OG1 THR A 34 3.253 6.420 -10.593 1.00 10.00 O ATOM 503 CG2 THR A 34 2.465 4.475 -9.397 1.00 3.05 C ATOM 0 H THR A 34 1.626 5.444 -6.906 1.00 20.41 H new ATOM 0 HA THR A 34 3.072 7.656 -8.187 1.00 24.30 H new ATOM 0 HB THR A 34 4.202 5.631 -8.933 1.00 31.33 H new ATOM 0 HG1 THR A 34 3.708 5.817 -11.217 1.00 10.00 H new ATOM 0 HG21 THR A 34 2.986 3.829 -10.103 1.00 3.05 H new ATOM 0 HG22 THR A 34 2.444 3.999 -8.417 1.00 3.05 H new ATOM 0 HG23 THR A 34 1.444 4.640 -9.741 1.00 3.05 H new ATOM 511 N ASP A 35 0.136 6.234 -8.653 1.00 21.33 N ATOM 512 CA ASP A 35 -1.222 6.465 -9.132 1.00 22.24 C ATOM 513 C ASP A 35 -1.261 6.496 -10.656 1.00 52.12 C ATOM 514 O ASP A 35 -1.654 7.496 -11.258 1.00 41.11 O ATOM 515 CB ASP A 35 -1.768 7.777 -8.568 1.00 11.13 C ATOM 516 CG ASP A 35 -3.266 7.910 -8.759 1.00 55.11 C ATOM 517 OD1 ASP A 35 -3.831 7.149 -9.573 1.00 41.43 O ATOM 518 OD2 ASP A 35 -3.875 8.773 -8.092 1.00 53.44 O ATOM 0 H ASP A 35 0.263 5.354 -8.153 1.00 21.33 H new ATOM 0 HA ASP A 35 -1.848 5.642 -8.787 1.00 22.24 H new ATOM 0 HB2 ASP A 35 -1.533 7.838 -7.505 1.00 11.13 H new ATOM 0 HB3 ASP A 35 -1.267 8.614 -9.054 1.00 11.13 H new