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 X(o=-0.13,f=-0.13) USER MOD Set 1.2: A 31 TYR OH : rot 165:sc= -0.129 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 138:sc= 1.21 USER MOD Single : A 24 GLN : amide:sc= -0.51 X(o=-0.51,f=-0.044) 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=-0.072) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 233 N ARG A 17 -4.419 -16.723 -1.699 1.00 31.34 N ATOM 234 CA ARG A 17 -4.712 -16.569 -3.118 1.00 24.32 C ATOM 235 C ARG A 17 -5.789 -15.512 -3.340 1.00 32.41 C ATOM 236 O ARG A 17 -5.762 -14.782 -4.330 1.00 72.05 O ATOM 237 CB ARG A 17 -5.160 -17.904 -3.716 1.00 33.13 C ATOM 238 CG ARG A 17 -4.604 -18.167 -5.105 1.00 62.00 C ATOM 239 CD ARG A 17 -4.985 -17.062 -6.078 1.00 13.50 C ATOM 240 NE ARG A 17 -5.198 -17.571 -7.429 1.00 71.14 N ATOM 241 CZ ARG A 17 -5.270 -16.795 -8.505 1.00 51.11 C ATOM 242 NH1 ARG A 17 -5.145 -15.481 -8.387 1.00 12.55 N ATOM 243 NH2 ARG A 17 -5.466 -17.333 -9.702 1.00 21.44 N ATOM 0 HA ARG A 17 -3.800 -16.243 -3.618 1.00 24.32 H new ATOM 0 HB2 ARG A 17 -4.852 -18.711 -3.052 1.00 33.13 H new ATOM 0 HB3 ARG A 17 -6.249 -17.925 -3.760 1.00 33.13 H new ATOM 0 HG2 ARG A 17 -3.518 -18.249 -5.054 1.00 62.00 H new ATOM 0 HG3 ARG A 17 -4.979 -19.122 -5.473 1.00 62.00 H new ATOM 0 HD2 ARG A 17 -5.893 -16.569 -5.729 1.00 13.50 H new ATOM 0 HD3 ARG A 17 -4.199 -16.307 -6.095 1.00 13.50 H new ATOM 0 HE ARG A 17 -5.297 -18.578 -7.554 1.00 71.14 H new ATOM 0 HH11 ARG A 17 -4.993 -15.064 -7.469 1.00 12.55 H new ATOM 0 HH12 ARG A 17 -5.201 -14.887 -9.214 1.00 12.55 H new ATOM 0 HH21 ARG A 17 -5.562 -18.344 -9.797 1.00 21.44 H new ATOM 0 HH22 ARG A 17 -5.521 -16.736 -10.527 1.00 21.44 H new ATOM 254 N PHE A 18 -6.736 -15.436 -2.411 1.00 73.12 N ATOM 255 CA PHE A 18 -7.824 -14.470 -2.506 1.00 32.42 C ATOM 256 C PHE A 18 -8.454 -14.224 -1.137 1.00 21.34 C ATOM 257 O PHE A 18 -8.611 -15.147 -0.340 1.00 34.23 O ATOM 258 CB PHE A 18 -8.889 -14.963 -3.488 1.00 1.00 C ATOM 259 CG PHE A 18 -8.621 -14.566 -4.911 1.00 70.14 C ATOM 260 CD1 PHE A 18 -8.376 -13.243 -5.241 1.00 14.32 C ATOM 261 CD2 PHE A 18 -8.613 -15.516 -5.920 1.00 13.23 C ATOM 262 CE1 PHE A 18 -8.130 -12.875 -6.550 1.00 41.54 C ATOM 263 CE2 PHE A 18 -8.367 -15.154 -7.230 1.00 71.13 C ATOM 264 CZ PHE A 18 -8.125 -13.832 -7.546 1.00 5.23 C ATOM 0 H PHE A 18 -6.772 -16.032 -1.584 1.00 73.12 H new ATOM 0 HA PHE A 18 -7.410 -13.530 -2.871 1.00 32.42 H new ATOM 0 HB2 PHE A 18 -8.952 -16.050 -3.428 1.00 1.00 H new ATOM 0 HB3 PHE A 18 -9.860 -14.570 -3.186 1.00 1.00 H new ATOM 0 HD1 PHE A 18 -8.377 -12.491 -4.466 1.00 14.32 H new ATOM 0 HD2 PHE A 18 -8.801 -16.552 -5.679 1.00 13.23 H new ATOM 0 HE1 PHE A 18 -7.942 -11.840 -6.794 1.00 41.54 H new ATOM 0 HE2 PHE A 18 -8.364 -15.905 -8.007 1.00 71.13 H new ATOM 0 HZ PHE A 18 -7.932 -13.547 -8.570 1.00 5.23 H new ATOM 273 N GLY A 19 -8.810 -12.971 -0.873 1.00 51.22 N ATOM 274 CA GLY A 19 -9.417 -12.625 0.399 1.00 2.33 C ATOM 275 C GLY A 19 -9.044 -11.228 0.858 1.00 34.21 C ATOM 276 O GLY A 19 -9.447 -10.237 0.249 1.00 0.32 O ATOM 0 H GLY A 19 -8.689 -12.189 -1.517 1.00 51.22 H new ATOM 0 HA2 GLY A 19 -10.501 -12.699 0.313 1.00 2.33 H new ATOM 0 HA3 GLY A 19 -9.107 -13.347 1.154 1.00 2.33 H new ATOM 280 N THR A 20 -8.273 -11.148 1.938 1.00 61.43 N ATOM 281 CA THR A 20 -7.848 -9.864 2.480 1.00 25.14 C ATOM 282 C THR A 20 -6.337 -9.693 2.369 1.00 43.33 C ATOM 283 O THR A 20 -5.738 -8.892 3.088 1.00 43.23 O ATOM 284 CB THR A 20 -8.263 -9.713 3.956 1.00 4.03 C ATOM 285 OG1 THR A 20 -8.029 -10.939 4.659 1.00 54.43 O ATOM 286 CG2 THR A 20 -9.730 -9.330 4.069 1.00 52.21 C ATOM 0 H THR A 20 -7.930 -11.958 2.455 1.00 61.43 H new ATOM 0 HA THR A 20 -8.342 -9.092 1.890 1.00 25.14 H new ATOM 0 HB THR A 20 -7.662 -8.920 4.400 1.00 4.03 H new ATOM 0 HG1 THR A 20 -8.294 -10.834 5.597 1.00 54.43 H new ATOM 0 HG21 THR A 20 -10.000 -9.229 5.120 1.00 52.21 H new ATOM 0 HG22 THR A 20 -9.899 -8.382 3.558 1.00 52.21 H new ATOM 0 HG23 THR A 20 -10.345 -10.104 3.609 1.00 52.21 H new ATOM 294 N CYS A 21 -5.726 -10.448 1.463 1.00 63.01 N ATOM 295 CA CYS A 21 -4.284 -10.380 1.256 1.00 43.41 C ATOM 296 C CYS A 21 -3.902 -10.954 -0.105 1.00 13.52 C ATOM 297 O CYS A 21 -3.039 -11.826 -0.204 1.00 42.33 O ATOM 298 CB CYS A 21 -3.553 -11.138 2.365 1.00 70.22 C ATOM 299 SG CYS A 21 -4.290 -12.753 2.773 1.00 33.03 S ATOM 0 H CYS A 21 -6.207 -11.115 0.860 1.00 63.01 H new ATOM 0 HA CYS A 21 -3.987 -9.332 1.284 1.00 43.41 H new ATOM 0 HB2 CYS A 21 -2.516 -11.289 2.064 1.00 70.22 H new ATOM 0 HB3 CYS A 21 -3.538 -10.521 3.263 1.00 70.22 H new ATOM 0 HG CYS A 21 -3.601 -13.318 3.719 1.00 33.03 H new ATOM 303 N THR A 22 -4.551 -10.457 -1.153 1.00 43.34 N ATOM 304 CA THR A 22 -4.281 -10.919 -2.509 1.00 4.14 C ATOM 305 C THR A 22 -3.829 -9.770 -3.403 1.00 25.23 C ATOM 306 O THR A 22 -3.740 -8.624 -2.960 1.00 52.33 O ATOM 307 CB THR A 22 -5.523 -11.582 -3.134 1.00 63.11 C ATOM 308 OG1 THR A 22 -5.162 -12.251 -4.349 1.00 31.04 O ATOM 309 CG2 THR A 22 -6.602 -10.550 -3.420 1.00 44.53 C ATOM 0 H THR A 22 -5.268 -9.734 -1.089 1.00 43.34 H new ATOM 0 HA THR A 22 -3.481 -11.656 -2.438 1.00 4.14 H new ATOM 0 HB THR A 22 -5.917 -12.308 -2.422 1.00 63.11 H new ATOM 0 HG1 THR A 22 -5.612 -13.121 -4.390 1.00 31.04 H new ATOM 0 HG21 THR A 22 -7.469 -11.042 -3.861 1.00 44.53 H new ATOM 0 HG22 THR A 22 -6.895 -10.063 -2.490 1.00 44.53 H new ATOM 0 HG23 THR A 22 -6.217 -9.803 -4.114 1.00 44.53 H new ATOM 317 N VAL A 23 -3.543 -10.083 -4.662 1.00 52.44 N ATOM 318 CA VAL A 23 -3.101 -9.074 -5.620 1.00 34.14 C ATOM 319 C VAL A 23 -4.043 -7.876 -5.629 1.00 14.42 C ATOM 320 O VAL A 23 -3.622 -6.746 -5.868 1.00 5.34 O ATOM 321 CB VAL A 23 -3.011 -9.654 -7.043 1.00 70.03 C ATOM 322 CG1 VAL A 23 -2.130 -10.894 -7.060 1.00 1.40 C ATOM 323 CG2 VAL A 23 -4.399 -9.970 -7.579 1.00 35.12 C ATOM 0 H VAL A 23 -3.609 -11.027 -5.044 1.00 52.44 H new ATOM 0 HA VAL A 23 -2.109 -8.750 -5.305 1.00 34.14 H new ATOM 0 HB VAL A 23 -2.557 -8.906 -7.693 1.00 70.03 H new ATOM 0 HG11 VAL A 23 -2.078 -11.290 -8.074 1.00 1.40 H new ATOM 0 HG12 VAL A 23 -1.128 -10.633 -6.721 1.00 1.40 H new ATOM 0 HG13 VAL A 23 -2.552 -11.649 -6.397 1.00 1.40 H new ATOM 0 HG21 VAL A 23 -4.316 -10.379 -8.586 1.00 35.12 H new ATOM 0 HG22 VAL A 23 -4.882 -10.700 -6.930 1.00 35.12 H new ATOM 0 HG23 VAL A 23 -4.995 -9.058 -7.606 1.00 35.12 H new ATOM 333 N GLN A 24 -5.321 -8.132 -5.367 1.00 73.22 N ATOM 334 CA GLN A 24 -6.324 -7.074 -5.347 1.00 21.23 C ATOM 335 C GLN A 24 -6.113 -6.148 -4.153 1.00 3.40 C ATOM 336 O GLN A 24 -6.142 -4.925 -4.290 1.00 14.50 O ATOM 337 CB GLN A 24 -7.729 -7.674 -5.299 1.00 35.42 C ATOM 338 CG GLN A 24 -8.447 -7.652 -6.639 1.00 32.31 C ATOM 339 CD GLN A 24 -9.603 -8.631 -6.698 1.00 72.51 C ATOM 340 OE1 GLN A 24 -10.722 -8.266 -7.058 1.00 10.44 O ATOM 341 NE2 GLN A 24 -9.338 -9.884 -6.345 1.00 40.23 N ATOM 0 H GLN A 24 -5.686 -9.063 -5.166 1.00 73.22 H new ATOM 0 HA GLN A 24 -6.218 -6.490 -6.261 1.00 21.23 H new ATOM 0 HB2 GLN A 24 -7.663 -8.704 -4.949 1.00 35.42 H new ATOM 0 HB3 GLN A 24 -8.324 -7.126 -4.568 1.00 35.42 H new ATOM 0 HG2 GLN A 24 -8.818 -6.645 -6.831 1.00 32.31 H new ATOM 0 HG3 GLN A 24 -7.736 -7.887 -7.432 1.00 32.31 H new ATOM 0 HE21 GLN A 24 -8.396 -10.143 -6.053 1.00 40.23 H new ATOM 0 HE22 GLN A 24 -10.077 -10.587 -6.366 1.00 40.23 H new ATOM 348 N LYS A 25 -5.900 -6.739 -2.983 1.00 32.33 N ATOM 349 CA LYS A 25 -5.682 -5.968 -1.764 1.00 73.12 C ATOM 350 C LYS A 25 -4.289 -5.349 -1.753 1.00 3.31 C ATOM 351 O LYS A 25 -4.048 -4.348 -1.076 1.00 42.43 O ATOM 352 CB LYS A 25 -5.866 -6.859 -0.533 1.00 21.43 C ATOM 353 CG LYS A 25 -7.307 -6.963 -0.067 1.00 32.32 C ATOM 354 CD LYS A 25 -8.222 -7.432 -1.185 1.00 54.44 C ATOM 355 CE LYS A 25 -9.670 -7.506 -0.727 1.00 73.12 C ATOM 356 NZ LYS A 25 -10.311 -6.162 -0.690 1.00 64.14 N1+ ATOM 0 H LYS A 25 -5.874 -7.750 -2.852 1.00 32.33 H new ATOM 0 HA LYS A 25 -6.417 -5.164 -1.736 1.00 73.12 H new ATOM 0 HB2 LYS A 25 -5.493 -7.858 -0.759 1.00 21.43 H new ATOM 0 HB3 LYS A 25 -5.257 -6.468 0.282 1.00 21.43 H new ATOM 0 HG2 LYS A 25 -7.370 -7.657 0.771 1.00 32.32 H new ATOM 0 HG3 LYS A 25 -7.644 -5.992 0.297 1.00 32.32 H new ATOM 0 HD2 LYS A 25 -8.142 -6.751 -2.032 1.00 54.44 H new ATOM 0 HD3 LYS A 25 -7.899 -8.413 -1.533 1.00 54.44 H new ATOM 0 HE2 LYS A 25 -10.230 -8.157 -1.398 1.00 73.12 H new ATOM 0 HE3 LYS A 25 -9.714 -7.957 0.264 1.00 73.12 H new ATOM 0 HZ1 LYS A 25 -11.297 -6.256 -0.373 1.00 64.14 H new ATOM 0 HZ2 LYS A 25 -9.792 -5.548 -0.030 1.00 64.14 H new ATOM 0 HZ3 LYS A 25 -10.292 -5.742 -1.641 1.00 64.14 H new ATOM 366 N LEU A 26 -3.375 -5.947 -2.508 1.00 22.33 N ATOM 367 CA LEU A 26 -2.004 -5.453 -2.587 1.00 12.12 C ATOM 368 C LEU A 26 -1.891 -4.321 -3.603 1.00 14.22 C ATOM 369 O LEU A 26 -1.227 -3.315 -3.355 1.00 1.43 O ATOM 370 CB LEU A 26 -1.052 -6.589 -2.965 1.00 21.34 C ATOM 371 CG LEU A 26 0.320 -6.167 -3.492 1.00 71.11 C ATOM 372 CD1 LEU A 26 1.112 -5.453 -2.409 1.00 44.22 C ATOM 373 CD2 LEU A 26 1.087 -7.376 -4.008 1.00 72.21 C ATOM 0 H LEU A 26 -3.558 -6.775 -3.075 1.00 22.33 H new ATOM 0 HA LEU A 26 -1.727 -5.066 -1.606 1.00 12.12 H new ATOM 0 HB2 LEU A 26 -0.904 -7.219 -2.088 1.00 21.34 H new ATOM 0 HB3 LEU A 26 -1.536 -7.205 -3.723 1.00 21.34 H new ATOM 0 HG LEU A 26 0.173 -5.474 -4.320 1.00 71.11 H new ATOM 0 HD11 LEU A 26 2.085 -5.160 -2.803 1.00 44.22 H new ATOM 0 HD12 LEU A 26 0.569 -4.564 -2.087 1.00 44.22 H new ATOM 0 HD13 LEU A 26 1.251 -6.121 -1.559 1.00 44.22 H new ATOM 0 HD21 LEU A 26 2.061 -7.058 -4.379 1.00 72.21 H new ATOM 0 HD22 LEU A 26 1.224 -8.093 -3.198 1.00 72.21 H new ATOM 0 HD23 LEU A 26 0.526 -7.845 -4.817 1.00 72.21 H new ATOM 384 N ALA A 27 -2.547 -4.490 -4.745 1.00 71.55 N ATOM 385 CA ALA A 27 -2.524 -3.482 -5.797 1.00 40.34 C ATOM 386 C ALA A 27 -3.073 -2.151 -5.294 1.00 31.43 C ATOM 387 O ALA A 27 -2.827 -1.101 -5.889 1.00 75.33 O ATOM 388 CB ALA A 27 -3.318 -3.960 -7.005 1.00 2.23 C ATOM 0 H ALA A 27 -3.102 -5.317 -4.966 1.00 71.55 H new ATOM 0 HA ALA A 27 -1.487 -3.328 -6.096 1.00 40.34 H new ATOM 0 HB1 ALA A 27 -3.292 -3.197 -7.783 1.00 2.23 H new ATOM 0 HB2 ALA A 27 -2.880 -4.882 -7.387 1.00 2.23 H new ATOM 0 HB3 ALA A 27 -4.352 -4.144 -6.712 1.00 2.23 H new ATOM 394 N HIS A 28 -3.818 -2.202 -4.194 1.00 1.34 N ATOM 395 CA HIS A 28 -4.403 -1.000 -3.610 1.00 64.12 C ATOM 396 C HIS A 28 -3.337 0.070 -3.390 1.00 11.10 C ATOM 397 O HIS A 28 -3.632 1.265 -3.412 1.00 13.30 O ATOM 398 CB HIS A 28 -5.089 -1.333 -2.285 1.00 53.12 C ATOM 399 CG HIS A 28 -6.542 -0.969 -2.255 1.00 22.41 C ATOM 400 ND1 HIS A 28 -7.022 0.161 -1.628 1.00 3.22 N ATOM 401 CD2 HIS A 28 -7.621 -1.593 -2.781 1.00 42.51 C ATOM 402 CE1 HIS A 28 -8.334 0.216 -1.768 1.00 12.32 C ATOM 403 NE2 HIS A 28 -8.723 -0.837 -2.465 1.00 14.20 N ATOM 0 H HIS A 28 -4.031 -3.062 -3.689 1.00 1.34 H new ATOM 0 HA HIS A 28 -5.146 -0.611 -4.307 1.00 64.12 H new ATOM 0 HB2 HIS A 28 -4.986 -2.401 -2.090 1.00 53.12 H new ATOM 0 HB3 HIS A 28 -4.575 -0.811 -1.478 1.00 53.12 H new ATOM 0 HD2 HIS A 28 -7.617 -2.514 -3.345 1.00 42.51 H new ATOM 0 HE1 HIS A 28 -8.979 0.990 -1.379 1.00 12.32 H new ATOM 0 HE2 HIS A 28 -9.685 -1.053 -2.726 1.00 14.20 H new ATOM 410 N GLN A 29 -2.100 -0.368 -3.178 1.00 55.23 N ATOM 411 CA GLN A 29 -0.993 0.553 -2.952 1.00 41.55 C ATOM 412 C GLN A 29 -0.176 0.745 -4.226 1.00 62.24 C ATOM 413 O GLN A 29 0.536 1.738 -4.375 1.00 63.31 O ATOM 414 CB GLN A 29 -0.094 0.037 -1.828 1.00 61.05 C ATOM 415 CG GLN A 29 0.482 -1.343 -2.096 1.00 73.51 C ATOM 416 CD GLN A 29 1.839 -1.546 -1.450 1.00 72.12 C ATOM 417 OE1 GLN A 29 2.853 -1.048 -1.940 1.00 73.42 O ATOM 418 NE2 GLN A 29 1.865 -2.278 -0.342 1.00 72.02 N ATOM 0 H GLN A 29 -1.840 -1.354 -3.158 1.00 55.23 H new ATOM 0 HA GLN A 29 -1.409 1.517 -2.660 1.00 41.55 H new ATOM 0 HB2 GLN A 29 0.725 0.740 -1.677 1.00 61.05 H new ATOM 0 HB3 GLN A 29 -0.666 0.009 -0.900 1.00 61.05 H new ATOM 0 HG2 GLN A 29 -0.209 -2.099 -1.725 1.00 73.51 H new ATOM 0 HG3 GLN A 29 0.570 -1.493 -3.172 1.00 73.51 H new ATOM 0 HE21 GLN A 29 1.001 -2.672 0.029 1.00 72.02 H new ATOM 0 HE22 GLN A 29 2.749 -2.446 0.137 1.00 72.02 H new ATOM 425 N ILE A 30 -0.285 -0.213 -5.141 1.00 44.42 N ATOM 426 CA ILE A 30 0.444 -0.149 -6.403 1.00 10.01 C ATOM 427 C ILE A 30 0.185 1.172 -7.122 1.00 33.35 C ATOM 428 O ILE A 30 1.069 1.714 -7.785 1.00 33.14 O ATOM 429 CB ILE A 30 0.058 -1.313 -7.336 1.00 2.55 C ATOM 430 CG1 ILE A 30 0.942 -2.530 -7.060 1.00 25.32 C ATOM 431 CG2 ILE A 30 0.174 -0.884 -8.790 1.00 73.34 C ATOM 432 CD1 ILE A 30 1.132 -2.818 -5.588 1.00 21.54 C ATOM 0 H ILE A 30 -0.870 -1.042 -5.033 1.00 44.42 H new ATOM 0 HA ILE A 30 1.504 -0.225 -6.159 1.00 10.01 H new ATOM 0 HB ILE A 30 -0.978 -1.590 -7.141 1.00 2.55 H new ATOM 0 HG12 ILE A 30 0.502 -3.405 -7.539 1.00 25.32 H new ATOM 0 HG13 ILE A 30 1.918 -2.372 -7.520 1.00 25.32 H new ATOM 0 HG21 ILE A 30 -0.102 -1.716 -9.438 1.00 73.34 H new ATOM 0 HG22 ILE A 30 -0.494 -0.043 -8.976 1.00 73.34 H new ATOM 0 HG23 ILE A 30 1.201 -0.585 -9.000 1.00 73.34 H new ATOM 0 HD11 ILE A 30 1.769 -3.694 -5.468 1.00 21.54 H new ATOM 0 HD12 ILE A 30 1.601 -1.960 -5.107 1.00 21.54 H new ATOM 0 HD13 ILE A 30 0.163 -3.008 -5.126 1.00 21.54 H new ATOM 443 N TYR A 31 -1.033 1.684 -6.983 1.00 74.21 N ATOM 444 CA TYR A 31 -1.410 2.941 -7.619 1.00 63.51 C ATOM 445 C TYR A 31 -1.484 4.069 -6.595 1.00 2.23 C ATOM 446 O TYR A 31 -2.069 5.120 -6.855 1.00 72.22 O ATOM 447 CB TYR A 31 -2.756 2.793 -8.330 1.00 50.31 C ATOM 448 CG TYR A 31 -3.863 2.290 -7.433 1.00 33.34 C ATOM 449 CD1 TYR A 31 -4.534 3.152 -6.573 1.00 21.22 C ATOM 450 CD2 TYR A 31 -4.240 0.953 -7.445 1.00 31.13 C ATOM 451 CE1 TYR A 31 -5.546 2.696 -5.750 1.00 64.01 C ATOM 452 CE2 TYR A 31 -5.252 0.488 -6.626 1.00 3.23 C ATOM 453 CZ TYR A 31 -5.901 1.363 -5.780 1.00 62.20 C ATOM 454 OH TYR A 31 -6.910 0.906 -4.964 1.00 23.01 O ATOM 0 H TYR A 31 -1.776 1.248 -6.436 1.00 74.21 H new ATOM 0 HA TYR A 31 -0.644 3.191 -8.353 1.00 63.51 H new ATOM 0 HB2 TYR A 31 -3.046 3.758 -8.745 1.00 50.31 H new ATOM 0 HB3 TYR A 31 -2.640 2.107 -9.169 1.00 50.31 H new ATOM 0 HD1 TYR A 31 -4.259 4.196 -6.548 1.00 21.22 H new ATOM 0 HD2 TYR A 31 -3.734 0.265 -8.106 1.00 31.13 H new ATOM 0 HE1 TYR A 31 -6.056 3.379 -5.087 1.00 64.01 H new ATOM 0 HE2 TYR A 31 -5.533 -0.555 -6.648 1.00 3.23 H new ATOM 0 HH TYR A 31 -7.200 0.020 -5.267 1.00 23.01 H new ATOM 463 N GLN A 32 -0.886 3.842 -5.430 1.00 1.20 N ATOM 464 CA GLN A 32 -0.885 4.839 -4.366 1.00 44.01 C ATOM 465 C GLN A 32 0.417 5.635 -4.368 1.00 31.01 C ATOM 466 O GLN A 32 0.438 6.809 -3.997 1.00 64.51 O ATOM 467 CB GLN A 32 -1.082 4.165 -3.007 1.00 31.10 C ATOM 468 CG GLN A 32 -2.533 3.844 -2.692 1.00 33.45 C ATOM 469 CD GLN A 32 -3.263 5.006 -2.048 1.00 63.21 C ATOM 470 OE1 GLN A 32 -3.705 5.931 -2.730 1.00 55.31 O ATOM 471 NE2 GLN A 32 -3.391 4.966 -0.727 1.00 30.35 N ATOM 0 H GLN A 32 -0.396 2.977 -5.199 1.00 1.20 H new ATOM 0 HA GLN A 32 -1.711 5.527 -4.546 1.00 44.01 H new ATOM 0 HB2 GLN A 32 -0.501 3.243 -2.980 1.00 31.10 H new ATOM 0 HB3 GLN A 32 -0.685 4.815 -2.227 1.00 31.10 H new ATOM 0 HG2 GLN A 32 -3.046 3.562 -3.611 1.00 33.45 H new ATOM 0 HG3 GLN A 32 -2.574 2.981 -2.027 1.00 33.45 H new ATOM 0 HE21 GLN A 32 -3.009 4.180 -0.201 1.00 30.35 H new ATOM 0 HE22 GLN A 32 -3.871 5.721 -0.238 1.00 30.35 H new ATOM 478 N PHE A 33 1.499 4.989 -4.788 1.00 12.34 N ATOM 479 CA PHE A 33 2.804 5.637 -4.837 1.00 24.55 C ATOM 480 C PHE A 33 3.045 6.274 -6.202 1.00 54.22 C ATOM 481 O PHE A 33 3.974 7.064 -6.378 1.00 34.25 O ATOM 482 CB PHE A 33 3.911 4.624 -4.533 1.00 63.31 C ATOM 483 CG PHE A 33 4.152 3.647 -5.648 1.00 24.32 C ATOM 484 CD1 PHE A 33 5.004 3.965 -6.693 1.00 71.33 C ATOM 485 CD2 PHE A 33 3.528 2.410 -5.649 1.00 64.21 C ATOM 486 CE1 PHE A 33 5.227 3.067 -7.720 1.00 42.35 C ATOM 487 CE2 PHE A 33 3.748 1.509 -6.674 1.00 34.41 C ATOM 488 CZ PHE A 33 4.599 1.838 -7.711 1.00 35.23 C ATOM 0 H PHE A 33 1.498 4.018 -5.099 1.00 12.34 H new ATOM 0 HA PHE A 33 2.820 6.422 -4.081 1.00 24.55 H new ATOM 0 HB2 PHE A 33 4.836 5.161 -4.325 1.00 63.31 H new ATOM 0 HB3 PHE A 33 3.651 4.074 -3.629 1.00 63.31 H new ATOM 0 HD1 PHE A 33 5.499 4.925 -6.705 1.00 71.33 H new ATOM 0 HD2 PHE A 33 2.862 2.147 -4.840 1.00 64.21 H new ATOM 0 HE1 PHE A 33 5.893 3.327 -8.530 1.00 42.35 H new ATOM 0 HE2 PHE A 33 3.255 0.548 -6.664 1.00 34.41 H new ATOM 0 HZ PHE A 33 4.773 1.135 -8.513 1.00 35.23 H new ATOM 497 N THR A 34 2.200 5.927 -7.168 1.00 20.41 N ATOM 498 CA THR A 34 2.319 6.462 -8.518 1.00 23.11 C ATOM 499 C THR A 34 1.032 7.152 -8.951 1.00 53.20 C ATOM 500 O THR A 34 1.063 8.230 -9.547 1.00 74.40 O ATOM 501 CB THR A 34 2.662 5.356 -9.533 1.00 24.01 C ATOM 502 OG1 THR A 34 2.483 5.842 -10.868 1.00 2.43 O ATOM 503 CG2 THR A 34 1.789 4.130 -9.313 1.00 63.13 C ATOM 0 H THR A 34 1.425 5.277 -7.040 1.00 20.41 H new ATOM 0 HA THR A 34 3.130 7.190 -8.499 1.00 23.11 H new ATOM 0 HB THR A 34 3.704 5.071 -9.388 1.00 24.01 H new ATOM 0 HG1 THR A 34 2.705 5.133 -11.507 1.00 2.43 H new ATOM 0 HG21 THR A 34 2.050 3.362 -10.042 1.00 63.13 H new ATOM 0 HG22 THR A 34 1.950 3.744 -8.306 1.00 63.13 H new ATOM 0 HG23 THR A 34 0.741 4.403 -9.433 1.00 63.13 H new ATOM 511 N ASP A 35 -0.100 6.526 -8.649 1.00 74.12 N ATOM 512 CA ASP A 35 -1.401 7.081 -9.007 1.00 4.30 C ATOM 513 C ASP A 35 -1.450 7.438 -10.489 1.00 74.41 C ATOM 514 O ASP A 35 -1.829 8.549 -10.859 1.00 42.33 O ATOM 515 CB ASP A 35 -1.700 8.321 -8.162 1.00 21.14 C ATOM 516 CG ASP A 35 -3.103 8.849 -8.385 1.00 22.03 C ATOM 517 OD1 ASP A 35 -4.057 8.045 -8.320 1.00 2.45 O ATOM 518 OD2 ASP A 35 -3.247 10.066 -8.623 1.00 53.31 O ATOM 0 H ASP A 35 -0.143 5.634 -8.157 1.00 74.12 H new ATOM 0 HA ASP A 35 -2.159 6.323 -8.808 1.00 4.30 H new ATOM 0 HB2 ASP A 35 -1.570 8.078 -7.107 1.00 21.14 H new ATOM 0 HB3 ASP A 35 -0.979 9.102 -8.401 1.00 21.14 H new