USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=8 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 :FLIP no HD1:sc= -0.807 F(o=-1.9,f=-0.81) USER MOD Set 1.2: A 29 GLN :FLIP amide:sc= 0 F(o=-1.9,f=-0.81) USER MOD Set 2.1: A 20 THR OG1 : rot 180:sc= 0.077 USER MOD Set 2.2: A 21 CYS SG : rot -69:sc= -0.115 USER MOD Single : A 22 THR OG1 : rot 160:sc= 1.88 USER MOD Single : A 24 GLN :FLIP amide:sc= -0.0634 F(o=-0.58,f=-0.063) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 165:sc= -0.27 USER MOD Single : A 32 GLN : amide:sc= -0.0767 K(o=-0.077,f=-0.62) USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.0015 USER MOD ----------------------------------------------------------------- ATOM 233 N ARG A 17 -4.332 -16.807 -1.514 1.00 5.44 N ATOM 234 CA ARG A 17 -4.630 -16.511 -2.910 1.00 61.12 C ATOM 235 C ARG A 17 -5.649 -15.381 -3.022 1.00 34.42 C ATOM 236 O ARG A 17 -5.329 -14.284 -3.481 1.00 23.52 O ATOM 237 CB ARG A 17 -5.157 -17.760 -3.617 1.00 72.32 C ATOM 238 CG ARG A 17 -4.299 -18.204 -4.790 1.00 74.03 C ATOM 239 CD ARG A 17 -4.217 -17.126 -5.861 1.00 24.32 C ATOM 240 NE ARG A 17 -4.865 -17.537 -7.103 1.00 12.21 N ATOM 241 CZ ARG A 17 -4.612 -16.982 -8.283 1.00 11.32 C ATOM 242 NH1 ARG A 17 -3.728 -15.998 -8.379 1.00 53.22 N ATOM 243 NH2 ARG A 17 -5.243 -17.411 -9.368 1.00 63.20 N ATOM 0 HA ARG A 17 -3.706 -16.192 -3.392 1.00 61.12 H new ATOM 0 HB2 ARG A 17 -5.222 -18.575 -2.896 1.00 72.32 H new ATOM 0 HB3 ARG A 17 -6.170 -17.567 -3.971 1.00 72.32 H new ATOM 0 HG2 ARG A 17 -3.296 -18.445 -4.438 1.00 74.03 H new ATOM 0 HG3 ARG A 17 -4.713 -19.115 -5.221 1.00 74.03 H new ATOM 0 HD2 ARG A 17 -4.685 -16.213 -5.493 1.00 24.32 H new ATOM 0 HD3 ARG A 17 -3.171 -16.890 -6.059 1.00 24.32 H new ATOM 0 HE ARG A 17 -5.550 -18.292 -7.062 1.00 12.21 H new ATOM 0 HH11 ARG A 17 -3.241 -15.667 -7.546 1.00 53.22 H new ATOM 0 HH12 ARG A 17 -3.535 -15.573 -9.286 1.00 53.22 H new ATOM 0 HH21 ARG A 17 -5.923 -18.168 -9.297 1.00 63.20 H new ATOM 0 HH22 ARG A 17 -5.048 -16.984 -10.274 1.00 63.20 H new ATOM 254 N PHE A 18 -6.878 -15.657 -2.600 1.00 34.43 N ATOM 255 CA PHE A 18 -7.946 -14.666 -2.653 1.00 10.25 C ATOM 256 C PHE A 18 -8.711 -14.617 -1.333 1.00 42.15 C ATOM 257 O PHE A 18 -8.756 -15.600 -0.593 1.00 3.20 O ATOM 258 CB PHE A 18 -8.907 -14.981 -3.800 1.00 41.43 C ATOM 259 CG PHE A 18 -8.459 -14.431 -5.125 1.00 15.42 C ATOM 260 CD1 PHE A 18 -8.319 -13.065 -5.311 1.00 11.42 C ATOM 261 CD2 PHE A 18 -8.178 -15.280 -6.183 1.00 12.44 C ATOM 262 CE1 PHE A 18 -7.908 -12.557 -6.530 1.00 34.15 C ATOM 263 CE2 PHE A 18 -7.767 -14.778 -7.403 1.00 44.41 C ATOM 264 CZ PHE A 18 -7.630 -13.414 -7.576 1.00 54.03 C ATOM 0 H PHE A 18 -7.159 -16.560 -2.217 1.00 34.43 H new ATOM 0 HA PHE A 18 -7.492 -13.690 -2.826 1.00 10.25 H new ATOM 0 HB2 PHE A 18 -9.019 -16.062 -3.883 1.00 41.43 H new ATOM 0 HB3 PHE A 18 -9.890 -14.576 -3.561 1.00 41.43 H new ATOM 0 HD1 PHE A 18 -8.533 -12.390 -4.496 1.00 11.42 H new ATOM 0 HD2 PHE A 18 -8.281 -16.347 -6.053 1.00 12.44 H new ATOM 0 HE1 PHE A 18 -7.805 -11.490 -6.664 1.00 34.15 H new ATOM 0 HE2 PHE A 18 -7.553 -15.451 -8.220 1.00 44.41 H new ATOM 0 HZ PHE A 18 -7.306 -13.019 -8.528 1.00 54.03 H new ATOM 273 N GLY A 19 -9.311 -13.467 -1.045 1.00 54.42 N ATOM 274 CA GLY A 19 -10.066 -13.311 0.185 1.00 30.12 C ATOM 275 C GLY A 19 -9.623 -12.103 0.988 1.00 71.54 C ATOM 276 O GLY A 19 -9.925 -10.965 0.629 1.00 12.53 O ATOM 0 H GLY A 19 -9.288 -12.640 -1.641 1.00 54.42 H new ATOM 0 HA2 GLY A 19 -11.126 -13.217 -0.052 1.00 30.12 H new ATOM 0 HA3 GLY A 19 -9.954 -14.209 0.793 1.00 30.12 H new ATOM 280 N THR A 20 -8.906 -12.351 2.079 1.00 32.30 N ATOM 281 CA THR A 20 -8.423 -11.276 2.937 1.00 71.32 C ATOM 282 C THR A 20 -7.030 -10.822 2.518 1.00 40.34 C ATOM 283 O THR A 20 -6.346 -10.119 3.261 1.00 65.53 O ATOM 284 CB THR A 20 -8.386 -11.710 4.414 1.00 5.51 C ATOM 285 OG1 THR A 20 -7.370 -12.699 4.609 1.00 42.11 O ATOM 286 CG2 THR A 20 -9.734 -12.267 4.849 1.00 64.13 C ATOM 0 H THR A 20 -8.647 -13.287 2.390 1.00 32.30 H new ATOM 0 HA THR A 20 -9.121 -10.446 2.827 1.00 71.32 H new ATOM 0 HB THR A 20 -8.160 -10.834 5.021 1.00 5.51 H new ATOM 0 HG1 THR A 20 -7.352 -12.968 5.551 1.00 42.11 H new ATOM 0 HG21 THR A 20 -9.683 -12.567 5.896 1.00 64.13 H new ATOM 0 HG22 THR A 20 -10.500 -11.501 4.728 1.00 64.13 H new ATOM 0 HG23 THR A 20 -9.985 -13.132 4.236 1.00 64.13 H new ATOM 294 N CYS A 21 -6.615 -11.226 1.321 1.00 12.25 N ATOM 295 CA CYS A 21 -5.304 -10.860 0.802 1.00 25.21 C ATOM 296 C CYS A 21 -5.129 -11.353 -0.631 1.00 60.13 C ATOM 297 O CYS A 21 -5.279 -12.543 -0.914 1.00 15.02 O ATOM 298 CB CYS A 21 -4.201 -11.440 1.690 1.00 41.34 C ATOM 299 SG CYS A 21 -4.608 -13.058 2.421 1.00 43.24 S ATOM 0 H CYS A 21 -7.169 -11.808 0.693 1.00 12.25 H new ATOM 0 HA CYS A 21 -5.231 -9.772 0.805 1.00 25.21 H new ATOM 0 HB2 CYS A 21 -3.289 -11.539 1.101 1.00 41.34 H new ATOM 0 HB3 CYS A 21 -3.987 -10.734 2.493 1.00 41.34 H new ATOM 0 HG CYS A 21 -5.550 -12.910 3.305 1.00 43.24 H new ATOM 303 N THR A 22 -4.811 -10.431 -1.535 1.00 23.41 N ATOM 304 CA THR A 22 -4.616 -10.770 -2.939 1.00 35.53 C ATOM 305 C THR A 22 -4.166 -9.555 -3.741 1.00 33.43 C ATOM 306 O THR A 22 -4.055 -8.452 -3.206 1.00 33.01 O ATOM 307 CB THR A 22 -5.906 -11.336 -3.563 1.00 4.10 C ATOM 308 OG1 THR A 22 -5.627 -11.873 -4.861 1.00 2.41 O ATOM 309 CG2 THR A 22 -6.971 -10.255 -3.675 1.00 13.03 C ATOM 0 H THR A 22 -4.683 -9.442 -1.319 1.00 23.41 H new ATOM 0 HA THR A 22 -3.838 -11.533 -2.976 1.00 35.53 H new ATOM 0 HB THR A 22 -6.280 -12.128 -2.915 1.00 4.10 H new ATOM 0 HG1 THR A 22 -6.337 -12.499 -5.115 1.00 2.41 H new ATOM 0 HG21 THR A 22 -7.873 -10.677 -4.118 1.00 13.03 H new ATOM 0 HG22 THR A 22 -7.202 -9.867 -2.683 1.00 13.03 H new ATOM 0 HG23 THR A 22 -6.602 -9.445 -4.304 1.00 13.03 H new ATOM 317 N VAL A 23 -3.907 -9.765 -5.028 1.00 64.11 N ATOM 318 CA VAL A 23 -3.470 -8.685 -5.905 1.00 61.21 C ATOM 319 C VAL A 23 -4.402 -7.483 -5.803 1.00 30.42 C ATOM 320 O VAL A 23 -3.979 -6.341 -5.983 1.00 52.43 O ATOM 321 CB VAL A 23 -3.404 -9.147 -7.373 1.00 10.52 C ATOM 322 CG1 VAL A 23 -2.562 -10.407 -7.500 1.00 10.13 C ATOM 323 CG2 VAL A 23 -4.805 -9.374 -7.922 1.00 45.43 C ATOM 0 H VAL A 23 -3.992 -10.672 -5.486 1.00 64.11 H new ATOM 0 HA VAL A 23 -2.472 -8.395 -5.578 1.00 61.21 H new ATOM 0 HB VAL A 23 -2.929 -8.362 -7.962 1.00 10.52 H new ATOM 0 HG11 VAL A 23 -2.527 -10.718 -8.544 1.00 10.13 H new ATOM 0 HG12 VAL A 23 -1.550 -10.206 -7.148 1.00 10.13 H new ATOM 0 HG13 VAL A 23 -3.004 -11.202 -6.899 1.00 10.13 H new ATOM 0 HG21 VAL A 23 -4.741 -9.700 -8.960 1.00 45.43 H new ATOM 0 HG22 VAL A 23 -5.307 -10.140 -7.332 1.00 45.43 H new ATOM 0 HG23 VAL A 23 -5.372 -8.445 -7.868 1.00 45.43 H new ATOM 333 N GLN A 24 -5.671 -7.748 -5.511 1.00 50.53 N ATOM 334 CA GLN A 24 -6.663 -6.686 -5.385 1.00 73.03 C ATOM 335 C GLN A 24 -6.451 -5.893 -4.100 1.00 41.02 C ATOM 336 O GLN A 24 -6.622 -4.674 -4.075 1.00 61.31 O ATOM 337 CB GLN A 24 -8.076 -7.274 -5.408 1.00 65.41 C ATOM 338 CG GLN A 24 -8.678 -7.355 -6.802 1.00 3.03 C ATOM 339 CD GLN A 24 -9.737 -8.434 -6.918 1.00 62.23 C ATOM 340 OE1 GLN A 24 -9.398 -9.644 -6.490 1.00 3.03 O flip ATOM 341 NE2 GLN A 24 -10.847 -8.183 -7.388 1.00 61.22 N flip ATOM 0 H GLN A 24 -6.037 -8.688 -5.357 1.00 50.53 H new ATOM 0 HA GLN A 24 -6.544 -6.010 -6.232 1.00 73.03 H new ATOM 0 HB2 GLN A 24 -8.052 -8.273 -4.973 1.00 65.41 H new ATOM 0 HB3 GLN A 24 -8.724 -6.667 -4.776 1.00 65.41 H new ATOM 0 HG2 GLN A 24 -9.117 -6.391 -7.061 1.00 3.03 H new ATOM 0 HG3 GLN A 24 -7.886 -7.549 -7.525 1.00 3.03 H new ATOM 0 HE21 GLN A 24 -11.065 -7.238 -7.705 1.00 61.22 H new ATOM 0 HE22 GLN A 24 -11.549 -8.920 -7.460 1.00 61.22 H new ATOM 348 N LYS A 25 -6.077 -6.592 -3.034 1.00 70.32 N ATOM 349 CA LYS A 25 -5.841 -5.954 -1.745 1.00 23.22 C ATOM 350 C LYS A 25 -4.407 -5.441 -1.647 1.00 4.32 C ATOM 351 O LYS A 25 -4.058 -4.716 -0.713 1.00 52.31 O ATOM 352 CB LYS A 25 -6.121 -6.937 -0.606 1.00 64.31 C ATOM 353 CG LYS A 25 -7.588 -7.032 -0.231 1.00 15.40 C ATOM 354 CD LYS A 25 -8.430 -7.535 -1.393 1.00 62.54 C ATOM 355 CE LYS A 25 -9.881 -7.735 -0.984 1.00 75.44 C ATOM 356 NZ LYS A 25 -10.590 -6.439 -0.801 1.00 62.53 N1+ ATOM 0 H LYS A 25 -5.931 -7.601 -3.038 1.00 70.32 H new ATOM 0 HA LYS A 25 -6.519 -5.105 -1.658 1.00 23.22 H new ATOM 0 HB2 LYS A 25 -5.764 -7.926 -0.895 1.00 64.31 H new ATOM 0 HB3 LYS A 25 -5.549 -6.635 0.272 1.00 64.31 H new ATOM 0 HG2 LYS A 25 -7.704 -7.703 0.621 1.00 15.40 H new ATOM 0 HG3 LYS A 25 -7.948 -6.052 0.083 1.00 15.40 H new ATOM 0 HD2 LYS A 25 -8.378 -6.823 -2.217 1.00 62.54 H new ATOM 0 HD3 LYS A 25 -8.021 -8.477 -1.759 1.00 62.54 H new ATOM 0 HE2 LYS A 25 -10.394 -8.325 -1.743 1.00 75.44 H new ATOM 0 HE3 LYS A 25 -9.921 -8.305 -0.056 1.00 75.44 H new ATOM 0 HZ1 LYS A 25 -11.576 -6.619 -0.523 1.00 62.53 H new ATOM 0 HZ2 LYS A 25 -10.116 -5.886 -0.059 1.00 62.53 H new ATOM 0 HZ3 LYS A 25 -10.574 -5.906 -1.694 1.00 62.53 H new ATOM 366 N LEU A 26 -3.581 -5.819 -2.616 1.00 25.34 N ATOM 367 CA LEU A 26 -2.185 -5.396 -2.640 1.00 24.22 C ATOM 368 C LEU A 26 -1.985 -4.233 -3.607 1.00 72.53 C ATOM 369 O LEU A 26 -1.193 -3.327 -3.349 1.00 74.21 O ATOM 370 CB LEU A 26 -1.283 -6.566 -3.036 1.00 12.11 C ATOM 371 CG LEU A 26 0.130 -6.200 -3.490 1.00 64.41 C ATOM 372 CD1 LEU A 26 0.936 -5.641 -2.327 1.00 44.23 C ATOM 373 CD2 LEU A 26 0.828 -7.412 -4.090 1.00 31.31 C ATOM 0 H LEU A 26 -3.854 -6.418 -3.396 1.00 25.34 H new ATOM 0 HA LEU A 26 -1.915 -5.061 -1.638 1.00 24.22 H new ATOM 0 HB2 LEU A 26 -1.206 -7.243 -2.185 1.00 12.11 H new ATOM 0 HB3 LEU A 26 -1.770 -7.118 -3.840 1.00 12.11 H new ATOM 0 HG LEU A 26 0.056 -5.430 -4.258 1.00 64.41 H new ATOM 0 HD11 LEU A 26 1.939 -5.386 -2.669 1.00 44.23 H new ATOM 0 HD12 LEU A 26 0.446 -4.747 -1.941 1.00 44.23 H new ATOM 0 HD13 LEU A 26 1.001 -6.389 -1.537 1.00 44.23 H new ATOM 0 HD21 LEU A 26 1.833 -7.133 -4.408 1.00 31.31 H new ATOM 0 HD22 LEU A 26 0.890 -8.203 -3.343 1.00 31.31 H new ATOM 0 HD23 LEU A 26 0.262 -7.769 -4.950 1.00 31.31 H new ATOM 384 N ALA A 27 -2.708 -4.267 -4.721 1.00 14.21 N ATOM 385 CA ALA A 27 -2.614 -3.215 -5.725 1.00 12.53 C ATOM 386 C ALA A 27 -3.084 -1.876 -5.165 1.00 74.43 C ATOM 387 O ALA A 27 -2.846 -0.824 -5.759 1.00 60.42 O ATOM 388 CB ALA A 27 -3.425 -3.587 -6.958 1.00 65.53 C ATOM 0 H ALA A 27 -3.366 -5.012 -4.951 1.00 14.21 H new ATOM 0 HA ALA A 27 -1.567 -3.112 -6.009 1.00 12.53 H new ATOM 0 HB1 ALA A 27 -3.345 -2.792 -7.699 1.00 65.53 H new ATOM 0 HB2 ALA A 27 -3.041 -4.516 -7.380 1.00 65.53 H new ATOM 0 HB3 ALA A 27 -4.470 -3.720 -6.679 1.00 65.53 H new ATOM 394 N HIS A 28 -3.755 -1.923 -4.018 1.00 62.44 N ATOM 395 CA HIS A 28 -4.259 -0.714 -3.378 1.00 21.41 C ATOM 396 C HIS A 28 -3.159 0.337 -3.260 1.00 22.41 C ATOM 397 O HIS A 28 -3.432 1.536 -3.267 1.00 4.31 O ATOM 398 CB HIS A 28 -4.819 -1.041 -1.992 1.00 44.42 C ATOM 399 CG HIS A 28 -3.762 -1.229 -0.948 1.00 74.43 C ATOM 400 ND1 HIS A 28 -2.771 -2.146 -0.848 1.00 1.31 N flip ATOM 401 CD2 HIS A 28 -3.646 -0.418 0.161 1.00 22.25 C flip ATOM 402 CE1 HIS A 28 -2.079 -1.873 0.307 1.00 41.24 C flip ATOM 403 NE2 HIS A 28 -2.628 -0.826 0.898 1.00 32.03 N flip ATOM 0 H HIS A 28 -3.962 -2.785 -3.514 1.00 62.44 H new ATOM 0 HA HIS A 28 -5.058 -0.310 -3.999 1.00 21.41 H new ATOM 0 HB2 HIS A 28 -5.487 -0.238 -1.680 1.00 44.42 H new ATOM 0 HB3 HIS A 28 -5.420 -1.948 -2.057 1.00 44.42 H new ATOM 0 HD2 HIS A 28 -4.287 0.420 0.391 1.00 22.25 H new ATOM 0 HE1 HIS A 28 -1.225 -2.424 0.673 1.00 41.24 H new ATOM 0 HE2 HIS A 28 -2.319 -0.405 1.774 1.00 32.03 H new ATOM 410 N GLN A 29 -1.916 -0.123 -3.150 1.00 12.54 N ATOM 411 CA GLN A 29 -0.777 0.778 -3.028 1.00 51.32 C ATOM 412 C GLN A 29 -0.022 0.882 -4.350 1.00 10.30 C ATOM 413 O GLN A 29 0.756 1.814 -4.559 1.00 74.15 O ATOM 414 CB GLN A 29 0.166 0.296 -1.925 1.00 30.01 C ATOM 415 CG GLN A 29 0.484 -1.189 -2.002 1.00 13.23 C ATOM 416 CD GLN A 29 1.625 -1.590 -1.088 1.00 50.21 C ATOM 417 OE1 GLN A 29 1.288 -2.138 0.073 1.00 54.41 O flip ATOM 418 NE2 GLN A 29 2.797 -1.407 -1.421 1.00 63.44 N flip ATOM 0 H GLN A 29 -1.673 -1.114 -3.143 1.00 12.54 H new ATOM 0 HA GLN A 29 -1.154 1.767 -2.767 1.00 51.32 H new ATOM 0 HB2 GLN A 29 1.096 0.862 -1.981 1.00 30.01 H new ATOM 0 HB3 GLN A 29 -0.282 0.513 -0.955 1.00 30.01 H new ATOM 0 HG2 GLN A 29 -0.406 -1.761 -1.739 1.00 13.23 H new ATOM 0 HG3 GLN A 29 0.738 -1.449 -3.030 1.00 13.23 H new ATOM 0 HE21 GLN A 29 3.010 -0.982 -2.323 1.00 63.44 H new ATOM 0 HE22 GLN A 29 3.554 -1.680 -0.794 1.00 63.44 H new ATOM 425 N ILE A 30 -0.256 -0.079 -5.236 1.00 53.42 N ATOM 426 CA ILE A 30 0.400 -0.095 -6.537 1.00 62.24 C ATOM 427 C ILE A 30 0.143 1.200 -7.299 1.00 53.52 C ATOM 428 O ILE A 30 0.987 1.658 -8.070 1.00 21.22 O ATOM 429 CB ILE A 30 -0.073 -1.284 -7.394 1.00 1.04 C ATOM 430 CG1 ILE A 30 0.768 -2.526 -7.091 1.00 15.11 C ATOM 431 CG2 ILE A 30 0.000 -0.934 -8.872 1.00 71.40 C ATOM 432 CD1 ILE A 30 0.994 -2.757 -5.614 1.00 2.13 C ATOM 0 H ILE A 30 -0.896 -0.857 -5.077 1.00 53.42 H new ATOM 0 HA ILE A 30 1.469 -0.197 -6.348 1.00 62.24 H new ATOM 0 HB ILE A 30 -1.111 -1.503 -7.144 1.00 1.04 H new ATOM 0 HG12 ILE A 30 0.276 -3.401 -7.516 1.00 15.11 H new ATOM 0 HG13 ILE A 30 1.734 -2.431 -7.588 1.00 15.11 H new ATOM 0 HG21 ILE A 30 -0.338 -1.784 -9.464 1.00 71.40 H new ATOM 0 HG22 ILE A 30 -0.639 -0.074 -9.074 1.00 71.40 H new ATOM 0 HG23 ILE A 30 1.029 -0.692 -9.138 1.00 71.40 H new ATOM 0 HD11 ILE A 30 1.597 -3.654 -5.474 1.00 2.13 H new ATOM 0 HD12 ILE A 30 1.514 -1.900 -5.187 1.00 2.13 H new ATOM 0 HD13 ILE A 30 0.034 -2.884 -5.115 1.00 2.13 H new ATOM 443 N TYR A 31 -1.027 1.788 -7.077 1.00 54.10 N ATOM 444 CA TYR A 31 -1.398 3.031 -7.743 1.00 65.20 C ATOM 445 C TYR A 31 -1.366 4.203 -6.767 1.00 63.21 C ATOM 446 O TYR A 31 -1.890 5.278 -7.055 1.00 4.50 O ATOM 447 CB TYR A 31 -2.791 2.907 -8.363 1.00 33.31 C ATOM 448 CG TYR A 31 -3.849 2.443 -7.388 1.00 25.42 C ATOM 449 CD1 TYR A 31 -4.431 3.330 -6.490 1.00 62.32 C ATOM 450 CD2 TYR A 31 -4.267 1.118 -7.364 1.00 21.51 C ATOM 451 CE1 TYR A 31 -5.397 2.910 -5.596 1.00 43.12 C ATOM 452 CE2 TYR A 31 -5.233 0.690 -6.475 1.00 75.13 C ATOM 453 CZ TYR A 31 -5.795 1.590 -5.593 1.00 32.02 C ATOM 454 OH TYR A 31 -6.759 1.168 -4.706 1.00 23.24 O ATOM 0 H TYR A 31 -1.736 1.424 -6.440 1.00 54.10 H new ATOM 0 HA TYR A 31 -0.672 3.220 -8.533 1.00 65.20 H new ATOM 0 HB2 TYR A 31 -3.085 3.874 -8.772 1.00 33.31 H new ATOM 0 HB3 TYR A 31 -2.747 2.208 -9.198 1.00 33.31 H new ATOM 0 HD1 TYR A 31 -4.123 4.365 -6.491 1.00 62.32 H new ATOM 0 HD2 TYR A 31 -3.829 0.411 -8.053 1.00 21.51 H new ATOM 0 HE1 TYR A 31 -5.838 3.612 -4.903 1.00 43.12 H new ATOM 0 HE2 TYR A 31 -5.547 -0.343 -6.470 1.00 75.13 H new ATOM 0 HH TYR A 31 -7.097 0.291 -4.983 1.00 23.24 H new ATOM 463 N GLN A 32 -0.747 3.984 -5.611 1.00 10.24 N ATOM 464 CA GLN A 32 -0.647 5.022 -4.591 1.00 71.21 C ATOM 465 C GLN A 32 0.677 5.771 -4.706 1.00 31.24 C ATOM 466 O GLN A 32 0.746 6.972 -4.445 1.00 23.51 O ATOM 467 CB GLN A 32 -0.781 4.409 -3.196 1.00 13.04 C ATOM 468 CG GLN A 32 -2.219 4.128 -2.791 1.00 22.03 C ATOM 469 CD GLN A 32 -2.885 5.322 -2.136 1.00 72.12 C ATOM 470 OE1 GLN A 32 -2.286 6.002 -1.303 1.00 34.22 O ATOM 471 NE2 GLN A 32 -4.132 5.583 -2.511 1.00 24.43 N ATOM 0 H GLN A 32 -0.308 3.099 -5.358 1.00 10.24 H new ATOM 0 HA GLN A 32 -1.460 5.731 -4.748 1.00 71.21 H new ATOM 0 HB2 GLN A 32 -0.214 3.479 -3.161 1.00 13.04 H new ATOM 0 HB3 GLN A 32 -0.332 5.084 -2.467 1.00 13.04 H new ATOM 0 HG2 GLN A 32 -2.790 3.836 -3.672 1.00 22.03 H new ATOM 0 HG3 GLN A 32 -2.240 3.283 -2.103 1.00 22.03 H new ATOM 0 HE21 GLN A 32 -4.590 4.992 -3.205 1.00 24.43 H new ATOM 0 HE22 GLN A 32 -4.632 6.374 -2.105 1.00 24.43 H new ATOM 478 N PHE A 33 1.725 5.054 -5.096 1.00 62.14 N ATOM 479 CA PHE A 33 3.047 5.651 -5.244 1.00 63.32 C ATOM 480 C PHE A 33 3.215 6.266 -6.630 1.00 15.34 C ATOM 481 O PHE A 33 4.172 6.997 -6.886 1.00 73.13 O ATOM 482 CB PHE A 33 4.134 4.600 -5.006 1.00 13.02 C ATOM 483 CG PHE A 33 4.262 3.605 -6.124 1.00 11.33 C ATOM 484 CD1 PHE A 33 5.057 3.879 -7.225 1.00 21.14 C ATOM 485 CD2 PHE A 33 3.588 2.396 -6.074 1.00 15.21 C ATOM 486 CE1 PHE A 33 5.175 2.966 -8.255 1.00 43.22 C ATOM 487 CE2 PHE A 33 3.702 1.479 -7.102 1.00 12.02 C ATOM 488 CZ PHE A 33 4.498 1.765 -8.193 1.00 75.22 C ATOM 0 H PHE A 33 1.685 4.059 -5.315 1.00 62.14 H new ATOM 0 HA PHE A 33 3.146 6.442 -4.500 1.00 63.32 H new ATOM 0 HB2 PHE A 33 5.091 5.104 -4.867 1.00 13.02 H new ATOM 0 HB3 PHE A 33 3.917 4.068 -4.080 1.00 13.02 H new ATOM 0 HD1 PHE A 33 5.590 4.817 -7.279 1.00 21.14 H new ATOM 0 HD2 PHE A 33 2.966 2.167 -5.221 1.00 15.21 H new ATOM 0 HE1 PHE A 33 5.797 3.192 -9.109 1.00 43.22 H new ATOM 0 HE2 PHE A 33 3.169 0.541 -7.052 1.00 12.02 H new ATOM 0 HZ PHE A 33 4.591 1.050 -8.997 1.00 75.22 H new ATOM 497 N THR A 34 2.276 5.965 -7.522 1.00 12.42 N ATOM 498 CA THR A 34 2.319 6.486 -8.883 1.00 10.15 C ATOM 499 C THR A 34 1.054 7.269 -9.211 1.00 55.12 C ATOM 500 O THR A 34 1.112 8.454 -9.537 1.00 42.31 O ATOM 501 CB THR A 34 2.492 5.354 -9.912 1.00 54.43 C ATOM 502 OG1 THR A 34 1.710 5.631 -11.080 1.00 62.20 O ATOM 503 CG2 THR A 34 2.074 4.016 -9.321 1.00 2.42 C ATOM 0 H THR A 34 1.476 5.363 -7.326 1.00 12.42 H new ATOM 0 HA THR A 34 3.180 7.152 -8.940 1.00 10.15 H new ATOM 0 HB THR A 34 3.546 5.299 -10.185 1.00 54.43 H new ATOM 0 HG1 THR A 34 1.826 4.908 -11.731 1.00 62.20 H new ATOM 0 HG21 THR A 34 2.205 3.232 -10.067 1.00 2.42 H new ATOM 0 HG22 THR A 34 2.690 3.795 -8.450 1.00 2.42 H new ATOM 0 HG23 THR A 34 1.027 4.061 -9.023 1.00 2.42 H new ATOM 511 N ASP A 35 -0.091 6.599 -9.124 1.00 62.15 N ATOM 512 CA ASP A 35 -1.372 7.232 -9.412 1.00 31.04 C ATOM 513 C ASP A 35 -1.450 7.664 -10.873 1.00 31.52 C ATOM 514 O ASP A 35 -2.158 8.610 -11.215 1.00 10.51 O ATOM 515 CB ASP A 35 -1.584 8.441 -8.498 1.00 64.12 C ATOM 516 CG ASP A 35 -3.023 8.918 -8.493 1.00 65.22 C ATOM 517 OD1 ASP A 35 -3.924 8.088 -8.734 1.00 51.02 O ATOM 518 OD2 ASP A 35 -3.248 10.121 -8.246 1.00 64.01 O ATOM 0 H ASP A 35 -0.157 5.617 -8.856 1.00 62.15 H new ATOM 0 HA ASP A 35 -2.160 6.502 -9.226 1.00 31.04 H new ATOM 0 HB2 ASP A 35 -1.287 8.181 -7.482 1.00 64.12 H new ATOM 0 HB3 ASP A 35 -0.936 9.255 -8.821 1.00 64.12 H new