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= -0.103 X(o=-0.31,f=-0.21) USER MOD Set 1.2: A 31 TYR OH : rot 150:sc= -0.203 USER MOD Single : A 20 THR OG1 : rot -47:sc= 0.648 USER MOD Single : A 21 CYS SG : rot 180:sc= -0.0727 USER MOD Single : A 22 THR OG1 : rot 133:sc= 0.975 USER MOD Single : A 24 GLN : amide:sc= -0.522 X(o=-0.52,f=-0.045) 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= -1.52 K(o=-1.5,f=-2.1) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 233 N ARG A 17 -4.100 -15.354 -1.500 1.00 13.34 N ATOM 234 CA ARG A 17 -4.215 -15.193 -2.945 1.00 40.12 C ATOM 235 C ARG A 17 -5.593 -14.663 -3.326 1.00 32.11 C ATOM 236 O ARG A 17 -5.860 -14.379 -4.493 1.00 52.41 O ATOM 237 CB ARG A 17 -3.956 -16.526 -3.650 1.00 14.14 C ATOM 238 CG ARG A 17 -3.484 -16.374 -5.086 1.00 43.41 C ATOM 239 CD ARG A 17 -4.580 -16.737 -6.075 1.00 75.33 C ATOM 240 NE ARG A 17 -4.038 -17.141 -7.370 1.00 15.35 N ATOM 241 CZ ARG A 17 -3.487 -18.329 -7.597 1.00 51.41 C ATOM 242 NH1 ARG A 17 -3.407 -19.224 -6.623 1.00 2.45 N ATOM 243 NH2 ARG A 17 -3.016 -18.622 -8.802 1.00 53.53 N ATOM 0 HA ARG A 17 -3.466 -14.469 -3.265 1.00 40.12 H new ATOM 0 HB2 ARG A 17 -3.208 -17.085 -3.088 1.00 14.14 H new ATOM 0 HB3 ARG A 17 -4.872 -17.117 -3.638 1.00 14.14 H new ATOM 0 HG2 ARG A 17 -3.163 -15.346 -5.258 1.00 43.41 H new ATOM 0 HG3 ARG A 17 -2.616 -17.011 -5.254 1.00 43.41 H new ATOM 0 HD2 ARG A 17 -5.183 -17.547 -5.666 1.00 75.33 H new ATOM 0 HD3 ARG A 17 -5.243 -15.883 -6.210 1.00 75.33 H new ATOM 0 HE ARG A 17 -4.085 -16.476 -8.142 1.00 15.35 H new ATOM 0 HH11 ARG A 17 -3.769 -19.002 -5.696 1.00 2.45 H new ATOM 0 HH12 ARG A 17 -2.984 -20.135 -6.801 1.00 2.45 H new ATOM 0 HH21 ARG A 17 -3.077 -17.936 -9.554 1.00 53.53 H new ATOM 0 HH22 ARG A 17 -2.593 -19.534 -8.976 1.00 53.53 H new ATOM 254 N PHE A 18 -6.466 -14.531 -2.332 1.00 73.23 N ATOM 255 CA PHE A 18 -7.819 -14.037 -2.563 1.00 63.34 C ATOM 256 C PHE A 18 -8.554 -13.827 -1.242 1.00 31.04 C ATOM 257 O PHE A 18 -8.814 -14.778 -0.506 1.00 70.30 O ATOM 258 CB PHE A 18 -8.599 -15.015 -3.444 1.00 43.14 C ATOM 259 CG PHE A 18 -8.536 -14.684 -4.908 1.00 71.10 C ATOM 260 CD1 PHE A 18 -8.869 -13.418 -5.361 1.00 35.25 C ATOM 261 CD2 PHE A 18 -8.143 -15.639 -5.832 1.00 32.44 C ATOM 262 CE1 PHE A 18 -8.812 -13.109 -6.707 1.00 20.52 C ATOM 263 CE2 PHE A 18 -8.084 -15.338 -7.179 1.00 3.13 C ATOM 264 CZ PHE A 18 -8.420 -14.071 -7.617 1.00 32.25 C ATOM 0 H PHE A 18 -6.261 -14.759 -1.359 1.00 73.23 H new ATOM 0 HA PHE A 18 -7.746 -13.077 -3.075 1.00 63.34 H new ATOM 0 HB2 PHE A 18 -8.209 -16.021 -3.290 1.00 43.14 H new ATOM 0 HB3 PHE A 18 -9.642 -15.025 -3.127 1.00 43.14 H new ATOM 0 HD1 PHE A 18 -9.177 -12.663 -4.653 1.00 35.25 H new ATOM 0 HD2 PHE A 18 -7.880 -16.631 -5.495 1.00 32.44 H new ATOM 0 HE1 PHE A 18 -9.073 -12.118 -7.046 1.00 20.52 H new ATOM 0 HE2 PHE A 18 -7.776 -16.092 -7.889 1.00 3.13 H new ATOM 0 HZ PHE A 18 -8.376 -13.834 -8.670 1.00 32.25 H new ATOM 273 N GLY A 19 -8.886 -12.574 -0.949 1.00 5.35 N ATOM 274 CA GLY A 19 -9.587 -12.261 0.283 1.00 41.43 C ATOM 275 C GLY A 19 -8.994 -11.064 0.999 1.00 51.41 C ATOM 276 O GLY A 19 -9.174 -9.922 0.572 1.00 60.02 O ATOM 0 H GLY A 19 -8.682 -11.770 -1.542 1.00 5.35 H new ATOM 0 HA2 GLY A 19 -10.636 -12.065 0.061 1.00 41.43 H new ATOM 0 HA3 GLY A 19 -9.558 -13.127 0.944 1.00 41.43 H new ATOM 280 N THR A 20 -8.285 -11.322 2.094 1.00 32.32 N ATOM 281 CA THR A 20 -7.666 -10.257 2.873 1.00 73.11 C ATOM 282 C THR A 20 -6.163 -10.201 2.631 1.00 51.15 C ATOM 283 O THR A 20 -5.397 -9.797 3.506 1.00 13.32 O ATOM 284 CB THR A 20 -7.927 -10.440 4.381 1.00 43.34 C ATOM 285 OG1 THR A 20 -7.512 -9.270 5.094 1.00 3.25 O ATOM 286 CG2 THR A 20 -7.184 -11.655 4.913 1.00 22.54 C ATOM 0 H THR A 20 -8.125 -12.260 2.461 1.00 32.32 H new ATOM 0 HA THR A 20 -8.118 -9.321 2.545 1.00 73.11 H new ATOM 0 HB THR A 20 -8.996 -10.594 4.528 1.00 43.34 H new ATOM 0 HG1 THR A 20 -6.617 -9.005 4.794 1.00 3.25 H new ATOM 0 HG21 THR A 20 -7.383 -11.765 5.979 1.00 22.54 H new ATOM 0 HG22 THR A 20 -7.522 -12.548 4.387 1.00 22.54 H new ATOM 0 HG23 THR A 20 -6.113 -11.525 4.755 1.00 22.54 H new ATOM 294 N CYS A 21 -5.745 -10.610 1.438 1.00 42.13 N ATOM 295 CA CYS A 21 -4.331 -10.607 1.080 1.00 55.23 C ATOM 296 C CYS A 21 -4.129 -11.118 -0.345 1.00 35.43 C ATOM 297 O CYS A 21 -3.536 -12.175 -0.560 1.00 32.34 O ATOM 298 CB CYS A 21 -3.533 -11.469 2.060 1.00 32.11 C ATOM 299 SG CYS A 21 -4.348 -13.036 2.506 1.00 74.20 S ATOM 0 H CYS A 21 -6.365 -10.948 0.702 1.00 42.13 H new ATOM 0 HA CYS A 21 -3.971 -9.580 1.134 1.00 55.23 H new ATOM 0 HB2 CYS A 21 -2.559 -11.690 1.623 1.00 32.11 H new ATOM 0 HB3 CYS A 21 -3.352 -10.895 2.968 1.00 32.11 H new ATOM 0 HG CYS A 21 -3.596 -13.695 3.336 1.00 74.20 H new ATOM 303 N THR A 22 -4.628 -10.358 -1.315 1.00 65.23 N ATOM 304 CA THR A 22 -4.504 -10.733 -2.718 1.00 74.42 C ATOM 305 C THR A 22 -4.051 -9.550 -3.566 1.00 30.13 C ATOM 306 O THR A 22 -3.776 -8.469 -3.044 1.00 71.22 O ATOM 307 CB THR A 22 -5.835 -11.270 -3.276 1.00 54.32 C ATOM 308 OG1 THR A 22 -5.630 -11.839 -4.574 1.00 23.41 O ATOM 309 CG2 THR A 22 -6.872 -10.161 -3.362 1.00 51.44 C ATOM 0 H THR A 22 -5.121 -9.480 -1.155 1.00 65.23 H new ATOM 0 HA THR A 22 -3.753 -11.521 -2.769 1.00 74.42 H new ATOM 0 HB THR A 22 -6.203 -12.039 -2.597 1.00 54.32 H new ATOM 0 HG1 THR A 22 -6.076 -12.710 -4.624 1.00 23.41 H new ATOM 0 HG21 THR A 22 -7.804 -10.564 -3.759 1.00 51.44 H new ATOM 0 HG22 THR A 22 -7.049 -9.750 -2.368 1.00 51.44 H new ATOM 0 HG23 THR A 22 -6.508 -9.373 -4.021 1.00 51.44 H new ATOM 317 N VAL A 23 -3.976 -9.761 -4.877 1.00 33.35 N ATOM 318 CA VAL A 23 -3.558 -8.710 -5.797 1.00 24.25 C ATOM 319 C VAL A 23 -4.525 -7.532 -5.761 1.00 3.15 C ATOM 320 O VAL A 23 -4.131 -6.387 -5.980 1.00 63.04 O ATOM 321 CB VAL A 23 -3.460 -9.236 -7.241 1.00 22.02 C ATOM 322 CG1 VAL A 23 -2.659 -10.528 -7.286 1.00 40.22 C ATOM 323 CG2 VAL A 23 -4.848 -9.439 -7.829 1.00 12.21 C ATOM 0 H VAL A 23 -4.199 -10.650 -5.325 1.00 33.35 H new ATOM 0 HA VAL A 23 -2.572 -8.377 -5.472 1.00 24.25 H new ATOM 0 HB VAL A 23 -2.939 -8.493 -7.845 1.00 22.02 H new ATOM 0 HG11 VAL A 23 -2.601 -10.884 -8.314 1.00 40.22 H new ATOM 0 HG12 VAL A 23 -1.653 -10.346 -6.907 1.00 40.22 H new ATOM 0 HG13 VAL A 23 -3.148 -11.281 -6.668 1.00 40.22 H new ATOM 0 HG21 VAL A 23 -4.760 -9.811 -8.850 1.00 12.21 H new ATOM 0 HG22 VAL A 23 -5.397 -10.162 -7.225 1.00 12.21 H new ATOM 0 HG23 VAL A 23 -5.384 -8.490 -7.834 1.00 12.21 H new ATOM 333 N GLN A 24 -5.791 -7.821 -5.483 1.00 12.11 N ATOM 334 CA GLN A 24 -6.815 -6.785 -5.418 1.00 1.23 C ATOM 335 C GLN A 24 -6.597 -5.879 -4.210 1.00 51.32 C ATOM 336 O GLN A 24 -6.859 -4.677 -4.267 1.00 53.43 O ATOM 337 CB GLN A 24 -8.207 -7.416 -5.353 1.00 4.11 C ATOM 338 CG GLN A 24 -8.801 -7.722 -6.718 1.00 24.32 C ATOM 339 CD GLN A 24 -9.853 -8.812 -6.666 1.00 43.11 C ATOM 340 OE1 GLN A 24 -10.965 -8.643 -7.166 1.00 44.21 O ATOM 341 NE2 GLN A 24 -9.506 -9.941 -6.058 1.00 43.32 N ATOM 0 H GLN A 24 -6.133 -8.764 -5.299 1.00 12.11 H new ATOM 0 HA GLN A 24 -6.741 -6.180 -6.321 1.00 1.23 H new ATOM 0 HB2 GLN A 24 -8.152 -8.338 -4.775 1.00 4.11 H new ATOM 0 HB3 GLN A 24 -8.877 -6.744 -4.817 1.00 4.11 H new ATOM 0 HG2 GLN A 24 -9.244 -6.815 -7.129 1.00 24.32 H new ATOM 0 HG3 GLN A 24 -8.004 -8.024 -7.397 1.00 24.32 H new ATOM 0 HE21 GLN A 24 -8.573 -10.039 -5.657 1.00 43.32 H new ATOM 0 HE22 GLN A 24 -10.172 -10.710 -5.992 1.00 43.32 H new ATOM 348 N LYS A 25 -6.116 -6.463 -3.118 1.00 51.22 N ATOM 349 CA LYS A 25 -5.862 -5.709 -1.896 1.00 63.50 C ATOM 350 C LYS A 25 -4.450 -5.132 -1.897 1.00 32.32 C ATOM 351 O LYS A 25 -4.174 -4.138 -1.224 1.00 52.02 O ATOM 352 CB LYS A 25 -6.058 -6.604 -0.671 1.00 34.45 C ATOM 353 CG LYS A 25 -7.507 -6.721 -0.229 1.00 41.11 C ATOM 354 CD LYS A 25 -8.384 -7.282 -1.336 1.00 2.23 C ATOM 355 CE LYS A 25 -9.822 -7.458 -0.872 1.00 71.21 C ATOM 356 NZ LYS A 25 -10.611 -6.205 -1.022 1.00 13.40 N1+ ATOM 0 H LYS A 25 -5.894 -7.457 -3.054 1.00 51.22 H new ATOM 0 HA LYS A 25 -6.573 -4.884 -1.853 1.00 63.50 H new ATOM 0 HB2 LYS A 25 -5.673 -7.599 -0.893 1.00 34.45 H new ATOM 0 HB3 LYS A 25 -5.466 -6.210 0.155 1.00 34.45 H new ATOM 0 HG2 LYS A 25 -7.570 -7.365 0.648 1.00 41.11 H new ATOM 0 HG3 LYS A 25 -7.878 -5.740 0.069 1.00 41.11 H new ATOM 0 HD2 LYS A 25 -8.357 -6.614 -2.197 1.00 2.23 H new ATOM 0 HD3 LYS A 25 -7.987 -8.242 -1.665 1.00 2.23 H new ATOM 0 HE2 LYS A 25 -10.294 -8.255 -1.447 1.00 71.21 H new ATOM 0 HE3 LYS A 25 -9.831 -7.770 0.172 1.00 71.21 H new ATOM 0 HZ1 LYS A 25 -11.585 -6.367 -0.695 1.00 13.40 H new ATOM 0 HZ2 LYS A 25 -10.176 -5.451 -0.454 1.00 13.40 H new ATOM 0 HZ3 LYS A 25 -10.624 -5.921 -2.022 1.00 13.40 H new ATOM 366 N LEU A 26 -3.560 -5.761 -2.656 1.00 24.14 N ATOM 367 CA LEU A 26 -2.175 -5.309 -2.746 1.00 22.15 C ATOM 368 C LEU A 26 -2.037 -4.172 -3.753 1.00 71.41 C ATOM 369 O LEU A 26 -1.289 -3.221 -3.533 1.00 63.42 O ATOM 370 CB LEU A 26 -1.263 -6.471 -3.141 1.00 62.52 C ATOM 371 CG LEU A 26 0.183 -6.105 -3.478 1.00 20.24 C ATOM 372 CD1 LEU A 26 1.015 -6.000 -2.209 1.00 22.15 C ATOM 373 CD2 LEU A 26 0.785 -7.129 -4.428 1.00 45.02 C ATOM 0 H LEU A 26 -3.772 -6.585 -3.218 1.00 24.14 H new ATOM 0 HA LEU A 26 -1.875 -4.938 -1.766 1.00 22.15 H new ATOM 0 HB2 LEU A 26 -1.253 -7.193 -2.324 1.00 62.52 H new ATOM 0 HB3 LEU A 26 -1.700 -6.973 -4.004 1.00 62.52 H new ATOM 0 HG LEU A 26 0.186 -5.134 -3.973 1.00 20.24 H new ATOM 0 HD11 LEU A 26 2.041 -5.739 -2.467 1.00 22.15 H new ATOM 0 HD12 LEU A 26 0.596 -5.229 -1.562 1.00 22.15 H new ATOM 0 HD13 LEU A 26 1.005 -6.957 -1.687 1.00 22.15 H new ATOM 0 HD21 LEU A 26 1.814 -6.852 -4.657 1.00 45.02 H new ATOM 0 HD22 LEU A 26 0.769 -8.113 -3.960 1.00 45.02 H new ATOM 0 HD23 LEU A 26 0.203 -7.156 -5.349 1.00 45.02 H new ATOM 384 N ALA A 27 -2.766 -4.278 -4.860 1.00 34.52 N ATOM 385 CA ALA A 27 -2.729 -3.257 -5.899 1.00 61.44 C ATOM 386 C ALA A 27 -3.222 -1.916 -5.370 1.00 10.11 C ATOM 387 O ALA A 27 -2.989 -0.873 -5.980 1.00 50.53 O ATOM 388 CB ALA A 27 -3.561 -3.693 -7.096 1.00 52.23 C ATOM 0 H ALA A 27 -3.389 -5.061 -5.060 1.00 34.52 H new ATOM 0 HA ALA A 27 -1.693 -3.133 -6.215 1.00 61.44 H new ATOM 0 HB1 ALA A 27 -3.525 -2.921 -7.865 1.00 52.23 H new ATOM 0 HB2 ALA A 27 -3.161 -4.624 -7.497 1.00 52.23 H new ATOM 0 HB3 ALA A 27 -4.594 -3.847 -6.784 1.00 52.23 H new ATOM 394 N HIS A 28 -3.905 -1.950 -4.230 1.00 40.21 N ATOM 395 CA HIS A 28 -4.432 -0.734 -3.618 1.00 61.24 C ATOM 396 C HIS A 28 -3.321 0.287 -3.394 1.00 63.10 C ATOM 397 O HIS A 28 -3.573 1.490 -3.342 1.00 54.14 O ATOM 398 CB HIS A 28 -5.115 -1.062 -2.290 1.00 22.10 C ATOM 399 CG HIS A 28 -6.605 -1.175 -2.394 1.00 73.34 C ATOM 400 ND1 HIS A 28 -7.457 -0.879 -1.353 1.00 31.33 N ATOM 401 CD2 HIS A 28 -7.393 -1.555 -3.427 1.00 10.30 C ATOM 402 CE1 HIS A 28 -8.706 -1.072 -1.739 1.00 41.31 C ATOM 403 NE2 HIS A 28 -8.694 -1.482 -2.994 1.00 40.41 N ATOM 0 H HIS A 28 -4.107 -2.805 -3.711 1.00 40.21 H new ATOM 0 HA HIS A 28 -5.166 -0.302 -4.299 1.00 61.24 H new ATOM 0 HB2 HIS A 28 -4.714 -2.000 -1.907 1.00 22.10 H new ATOM 0 HB3 HIS A 28 -4.867 -0.289 -1.563 1.00 22.10 H new ATOM 0 HD2 HIS A 28 -7.060 -1.859 -4.409 1.00 10.30 H new ATOM 0 HE1 HIS A 28 -9.586 -0.920 -1.132 1.00 41.31 H new ATOM 0 HE2 HIS A 28 -9.518 -1.708 -3.552 1.00 40.41 H new ATOM 410 N GLN A 29 -2.092 -0.203 -3.261 1.00 1.53 N ATOM 411 CA GLN A 29 -0.944 0.668 -3.041 1.00 22.01 C ATOM 412 C GLN A 29 -0.151 0.860 -4.329 1.00 40.24 C ATOM 413 O GLN A 29 0.621 1.810 -4.458 1.00 41.14 O ATOM 414 CB GLN A 29 -0.038 0.088 -1.952 1.00 64.15 C ATOM 415 CG GLN A 29 0.499 -1.296 -2.282 1.00 52.33 C ATOM 416 CD GLN A 29 1.863 -1.553 -1.672 1.00 54.34 C ATOM 417 OE1 GLN A 29 2.891 -1.378 -2.327 1.00 0.41 O ATOM 418 NE2 GLN A 29 1.879 -1.971 -0.412 1.00 43.14 N ATOM 0 H GLN A 29 -1.867 -1.197 -3.302 1.00 1.53 H new ATOM 0 HA GLN A 29 -1.315 1.640 -2.716 1.00 22.01 H new ATOM 0 HB2 GLN A 29 0.801 0.765 -1.790 1.00 64.15 H new ATOM 0 HB3 GLN A 29 -0.594 0.039 -1.016 1.00 64.15 H new ATOM 0 HG2 GLN A 29 -0.203 -2.049 -1.924 1.00 52.33 H new ATOM 0 HG3 GLN A 29 0.562 -1.409 -3.364 1.00 52.33 H new ATOM 0 HE21 GLN A 29 1.003 -2.102 0.093 1.00 43.14 H new ATOM 0 HE22 GLN A 29 2.768 -2.161 0.051 1.00 43.14 H new ATOM 425 N ILE A 30 -0.347 -0.048 -5.280 1.00 22.24 N ATOM 426 CA ILE A 30 0.350 0.022 -6.558 1.00 61.11 C ATOM 427 C ILE A 30 0.147 1.381 -7.220 1.00 21.24 C ATOM 428 O ILE A 30 1.029 1.879 -7.920 1.00 32.12 O ATOM 429 CB ILE A 30 -0.128 -1.082 -7.520 1.00 41.44 C ATOM 430 CG1 ILE A 30 0.700 -2.353 -7.324 1.00 31.44 C ATOM 431 CG2 ILE A 30 -0.037 -0.603 -8.962 1.00 14.31 C ATOM 432 CD1 ILE A 30 0.953 -2.691 -5.870 1.00 11.40 C ATOM 0 H ILE A 30 -0.983 -0.840 -5.189 1.00 22.24 H new ATOM 0 HA ILE A 30 1.410 -0.123 -6.349 1.00 61.11 H new ATOM 0 HB ILE A 30 -1.170 -1.311 -7.297 1.00 41.44 H new ATOM 0 HG12 ILE A 30 0.186 -3.189 -7.799 1.00 31.44 H new ATOM 0 HG13 ILE A 30 1.657 -2.236 -7.833 1.00 31.44 H new ATOM 0 HG21 ILE A 30 -0.378 -1.394 -9.630 1.00 14.31 H new ATOM 0 HG22 ILE A 30 -0.665 0.279 -9.093 1.00 14.31 H new ATOM 0 HG23 ILE A 30 0.997 -0.350 -9.197 1.00 14.31 H new ATOM 0 HD11 ILE A 30 1.546 -3.604 -5.806 1.00 11.40 H new ATOM 0 HD12 ILE A 30 1.494 -1.873 -5.395 1.00 11.40 H new ATOM 0 HD13 ILE A 30 0.001 -2.840 -5.360 1.00 11.40 H new ATOM 443 N TYR A 31 -1.018 1.976 -6.992 1.00 75.14 N ATOM 444 CA TYR A 31 -1.338 3.277 -7.567 1.00 61.12 C ATOM 445 C TYR A 31 -1.295 4.368 -6.502 1.00 2.34 C ATOM 446 O TYR A 31 -1.816 5.465 -6.701 1.00 74.52 O ATOM 447 CB TYR A 31 -2.719 3.243 -8.224 1.00 43.50 C ATOM 448 CG TYR A 31 -3.811 2.736 -7.310 1.00 55.22 C ATOM 449 CD1 TYR A 31 -4.402 3.574 -6.370 1.00 62.44 C ATOM 450 CD2 TYR A 31 -4.253 1.422 -7.384 1.00 63.34 C ATOM 451 CE1 TYR A 31 -5.399 3.115 -5.533 1.00 75.31 C ATOM 452 CE2 TYR A 31 -5.252 0.954 -6.552 1.00 45.54 C ATOM 453 CZ TYR A 31 -5.822 1.805 -5.628 1.00 64.21 C ATOM 454 OH TYR A 31 -6.816 1.344 -4.795 1.00 62.44 O ATOM 0 H TYR A 31 -1.757 1.578 -6.413 1.00 75.14 H new ATOM 0 HA TYR A 31 -0.589 3.505 -8.325 1.00 61.12 H new ATOM 0 HB2 TYR A 31 -2.976 4.247 -8.562 1.00 43.50 H new ATOM 0 HB3 TYR A 31 -2.675 2.610 -9.110 1.00 43.50 H new ATOM 0 HD1 TYR A 31 -4.075 4.601 -6.294 1.00 62.44 H new ATOM 0 HD2 TYR A 31 -3.808 0.753 -8.105 1.00 63.34 H new ATOM 0 HE1 TYR A 31 -5.846 3.778 -4.807 1.00 75.31 H new ATOM 0 HE2 TYR A 31 -5.584 -0.071 -6.625 1.00 45.54 H new ATOM 0 HH TYR A 31 -7.321 0.637 -5.248 1.00 62.44 H new ATOM 463 N GLN A 32 -0.669 4.058 -5.371 1.00 50.14 N ATOM 464 CA GLN A 32 -0.558 5.012 -4.274 1.00 73.44 C ATOM 465 C GLN A 32 0.791 5.722 -4.305 1.00 1.11 C ATOM 466 O GLN A 32 0.910 6.870 -3.876 1.00 41.11 O ATOM 467 CB GLN A 32 -0.742 4.301 -2.933 1.00 31.45 C ATOM 468 CG GLN A 32 -2.197 4.139 -2.524 1.00 74.14 C ATOM 469 CD GLN A 32 -2.360 3.351 -1.240 1.00 52.12 C ATOM 470 OE1 GLN A 32 -1.391 3.107 -0.521 1.00 24.22 O ATOM 471 NE2 GLN A 32 -3.590 2.947 -0.943 1.00 0.52 N ATOM 0 H GLN A 32 -0.231 3.154 -5.191 1.00 50.14 H new ATOM 0 HA GLN A 32 -1.344 5.758 -4.393 1.00 73.44 H new ATOM 0 HB2 GLN A 32 -0.277 3.317 -2.986 1.00 31.45 H new ATOM 0 HB3 GLN A 32 -0.216 4.861 -2.159 1.00 31.45 H new ATOM 0 HG2 GLN A 32 -2.647 5.124 -2.400 1.00 74.14 H new ATOM 0 HG3 GLN A 32 -2.741 3.638 -3.324 1.00 74.14 H new ATOM 0 HE21 GLN A 32 -4.365 3.171 -1.567 1.00 0.52 H new ATOM 0 HE22 GLN A 32 -3.759 2.413 -0.091 1.00 0.52 H new ATOM 478 N PHE A 33 1.806 5.033 -4.815 1.00 43.35 N ATOM 479 CA PHE A 33 3.147 5.598 -4.901 1.00 45.44 C ATOM 480 C PHE A 33 3.368 6.272 -6.253 1.00 63.23 C ATOM 481 O PHE A 33 4.310 7.047 -6.428 1.00 75.32 O ATOM 482 CB PHE A 33 4.198 4.507 -4.685 1.00 4.50 C ATOM 483 CG PHE A 33 4.328 3.561 -5.844 1.00 52.04 C ATOM 484 CD1 PHE A 33 5.165 3.856 -6.907 1.00 4.45 C ATOM 485 CD2 PHE A 33 3.611 2.375 -5.871 1.00 13.43 C ATOM 486 CE1 PHE A 33 5.287 2.987 -7.975 1.00 24.24 C ATOM 487 CE2 PHE A 33 3.728 1.502 -6.936 1.00 1.15 C ATOM 488 CZ PHE A 33 4.566 1.810 -7.990 1.00 23.30 C ATOM 0 H PHE A 33 1.725 4.082 -5.175 1.00 43.35 H new ATOM 0 HA PHE A 33 3.248 6.350 -4.119 1.00 45.44 H new ATOM 0 HB2 PHE A 33 5.164 4.976 -4.499 1.00 4.50 H new ATOM 0 HB3 PHE A 33 3.942 3.939 -3.790 1.00 4.50 H new ATOM 0 HD1 PHE A 33 5.730 4.777 -6.902 1.00 4.45 H new ATOM 0 HD2 PHE A 33 2.953 2.130 -5.050 1.00 13.43 H new ATOM 0 HE1 PHE A 33 5.945 3.229 -8.796 1.00 24.24 H new ATOM 0 HE2 PHE A 33 3.165 0.580 -6.944 1.00 1.15 H new ATOM 0 HZ PHE A 33 4.657 1.131 -8.825 1.00 23.30 H new ATOM 497 N THR A 34 2.494 5.970 -7.209 1.00 23.35 N ATOM 498 CA THR A 34 2.593 6.543 -8.544 1.00 23.40 C ATOM 499 C THR A 34 1.329 7.312 -8.908 1.00 73.31 C ATOM 500 O THR A 34 1.395 8.405 -9.470 1.00 12.42 O ATOM 501 CB THR A 34 2.843 5.455 -9.605 1.00 71.03 C ATOM 502 OG1 THR A 34 2.675 6.002 -10.918 1.00 51.20 O ATOM 503 CG2 THR A 34 1.890 4.283 -9.414 1.00 5.43 C ATOM 0 H THR A 34 1.709 5.331 -7.082 1.00 23.35 H new ATOM 0 HA THR A 34 3.440 7.229 -8.531 1.00 23.40 H new ATOM 0 HB THR A 34 3.865 5.095 -9.489 1.00 71.03 H new ATOM 0 HG1 THR A 34 2.837 5.304 -11.586 1.00 51.20 H new ATOM 0 HG21 THR A 34 2.086 3.527 -10.175 1.00 5.43 H new ATOM 0 HG22 THR A 34 2.040 3.850 -8.425 1.00 5.43 H new ATOM 0 HG23 THR A 34 0.861 4.632 -9.505 1.00 5.43 H new ATOM 511 N ASP A 35 0.177 6.733 -8.585 1.00 14.34 N ATOM 512 CA ASP A 35 -1.104 7.365 -8.876 1.00 52.31 C ATOM 513 C ASP A 35 -1.188 7.772 -10.344 1.00 2.41 C ATOM 514 O ASP A 35 -1.472 8.927 -10.664 1.00 52.11 O ATOM 515 CB ASP A 35 -1.309 8.590 -7.982 1.00 23.42 C ATOM 516 CG ASP A 35 -2.698 9.179 -8.117 1.00 13.04 C ATOM 517 OD1 ASP A 35 -3.682 8.434 -7.920 1.00 22.30 O ATOM 518 OD2 ASP A 35 -2.804 10.386 -8.417 1.00 13.43 O ATOM 0 H ASP A 35 0.105 5.827 -8.122 1.00 14.34 H new ATOM 0 HA ASP A 35 -1.892 6.641 -8.672 1.00 52.31 H new ATOM 0 HB2 ASP A 35 -1.135 8.311 -6.943 1.00 23.42 H new ATOM 0 HB3 ASP A 35 -0.569 9.349 -8.236 1.00 23.42 H new