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 HD1:sc= -0.25 X(o=-0.48,f=-0.25) USER MOD Set 1.2: A 31 TYR OH : rot 150:sc= -0.228 USER MOD Single : A 20 THR OG1 : rot 1:sc= 0.81! USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 115:sc= 1.23 USER MOD Single : A 24 GLN : amide:sc= -0.657 K(o=-0.66,f=-0.059) USER MOD Single : A 25 LYS NZ :NH3+ -179:sc= 0.338 (180deg=0.338) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -1.37 K(o=-1.4,f=-2.1) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 233 N ARG A 17 -4.595 -16.695 -1.609 1.00 24.21 N ATOM 234 CA ARG A 17 -4.993 -16.558 -3.005 1.00 23.54 C ATOM 235 C ARG A 17 -5.974 -15.403 -3.179 1.00 70.12 C ATOM 236 O ARG A 17 -5.819 -14.573 -4.074 1.00 2.41 O ATOM 237 CB ARG A 17 -5.624 -17.859 -3.506 1.00 44.50 C ATOM 238 CG ARG A 17 -5.142 -18.276 -4.886 1.00 35.43 C ATOM 239 CD ARG A 17 -5.425 -17.203 -5.924 1.00 14.22 C ATOM 240 NE ARG A 17 -5.732 -17.774 -7.233 1.00 12.12 N ATOM 241 CZ ARG A 17 -4.806 -18.199 -8.085 1.00 24.13 C ATOM 242 NH1 ARG A 17 -3.521 -18.119 -7.765 1.00 41.35 N ATOM 243 NH2 ARG A 17 -5.163 -18.707 -9.257 1.00 60.21 N ATOM 0 HA ARG A 17 -4.101 -16.345 -3.593 1.00 23.54 H new ATOM 0 HB2 ARG A 17 -5.404 -18.657 -2.797 1.00 44.50 H new ATOM 0 HB3 ARG A 17 -6.708 -17.743 -3.528 1.00 44.50 H new ATOM 0 HG2 ARG A 17 -4.071 -18.478 -4.853 1.00 35.43 H new ATOM 0 HG3 ARG A 17 -5.632 -19.205 -5.178 1.00 35.43 H new ATOM 0 HD2 ARG A 17 -6.262 -16.589 -5.591 1.00 14.22 H new ATOM 0 HD3 ARG A 17 -4.561 -16.545 -6.010 1.00 14.22 H new ATOM 0 HE ARG A 17 -6.711 -17.851 -7.508 1.00 12.12 H new ATOM 0 HH11 ARG A 17 -3.243 -17.731 -6.864 1.00 41.35 H new ATOM 0 HH12 ARG A 17 -2.811 -18.446 -8.420 1.00 41.35 H new ATOM 0 HH21 ARG A 17 -6.150 -18.772 -9.505 1.00 60.21 H new ATOM 0 HH22 ARG A 17 -4.450 -19.033 -9.910 1.00 60.21 H new ATOM 254 N PHE A 18 -6.986 -15.357 -2.319 1.00 70.01 N ATOM 255 CA PHE A 18 -7.993 -14.306 -2.379 1.00 11.21 C ATOM 256 C PHE A 18 -8.566 -14.021 -0.993 1.00 13.32 C ATOM 257 O PHE A 18 -8.602 -14.899 -0.131 1.00 45.41 O ATOM 258 CB PHE A 18 -9.120 -14.702 -3.336 1.00 24.13 C ATOM 259 CG PHE A 18 -8.847 -14.334 -4.766 1.00 61.24 C ATOM 260 CD1 PHE A 18 -8.507 -13.036 -5.109 1.00 30.11 C ATOM 261 CD2 PHE A 18 -8.932 -15.287 -5.768 1.00 64.54 C ATOM 262 CE1 PHE A 18 -8.256 -12.694 -6.425 1.00 52.10 C ATOM 263 CE2 PHE A 18 -8.681 -14.952 -7.085 1.00 62.24 C ATOM 264 CZ PHE A 18 -8.343 -13.654 -7.415 1.00 35.13 C ATOM 0 H PHE A 18 -7.130 -16.036 -1.572 1.00 70.01 H new ATOM 0 HA PHE A 18 -7.513 -13.400 -2.749 1.00 11.21 H new ATOM 0 HB2 PHE A 18 -9.281 -15.778 -3.270 1.00 24.13 H new ATOM 0 HB3 PHE A 18 -10.044 -14.221 -3.015 1.00 24.13 H new ATOM 0 HD1 PHE A 18 -8.437 -12.282 -4.339 1.00 30.11 H new ATOM 0 HD2 PHE A 18 -9.197 -16.303 -5.517 1.00 64.54 H new ATOM 0 HE1 PHE A 18 -7.992 -11.678 -6.679 1.00 52.10 H new ATOM 0 HE2 PHE A 18 -8.749 -15.705 -7.856 1.00 62.24 H new ATOM 0 HZ PHE A 18 -8.147 -13.390 -8.444 1.00 35.13 H new ATOM 273 N GLY A 19 -9.012 -12.786 -0.787 1.00 35.25 N ATOM 274 CA GLY A 19 -9.577 -12.406 0.496 1.00 23.22 C ATOM 275 C GLY A 19 -9.254 -10.973 0.870 1.00 45.03 C ATOM 276 O GLY A 19 -9.849 -10.035 0.338 1.00 41.22 O ATOM 0 H GLY A 19 -8.993 -12.042 -1.484 1.00 35.25 H new ATOM 0 HA2 GLY A 19 -10.659 -12.535 0.466 1.00 23.22 H new ATOM 0 HA3 GLY A 19 -9.198 -13.074 1.269 1.00 23.22 H new ATOM 280 N THR A 20 -8.309 -10.801 1.790 1.00 10.31 N ATOM 281 CA THR A 20 -7.911 -9.472 2.237 1.00 44.43 C ATOM 282 C THR A 20 -6.423 -9.234 1.996 1.00 35.12 C ATOM 283 O THR A 20 -5.919 -8.132 2.209 1.00 25.24 O ATOM 284 CB THR A 20 -8.216 -9.267 3.732 1.00 13.03 C ATOM 285 OG1 THR A 20 -7.582 -8.073 4.203 1.00 51.32 O ATOM 286 CG2 THR A 20 -7.738 -10.457 4.550 1.00 71.52 C ATOM 0 H THR A 20 -7.805 -11.566 2.240 1.00 10.31 H new ATOM 0 HA THR A 20 -8.491 -8.756 1.654 1.00 44.43 H new ATOM 0 HB THR A 20 -9.296 -9.175 3.850 1.00 13.03 H new ATOM 0 HG1 THR A 20 -7.111 -7.638 3.462 1.00 51.32 H new ATOM 0 HG21 THR A 20 -7.964 -10.289 5.603 1.00 71.52 H new ATOM 0 HG22 THR A 20 -8.245 -11.360 4.209 1.00 71.52 H new ATOM 0 HG23 THR A 20 -6.662 -10.576 4.425 1.00 71.52 H new ATOM 294 N CYS A 21 -5.728 -10.275 1.551 1.00 25.32 N ATOM 295 CA CYS A 21 -4.298 -10.180 1.281 1.00 30.13 C ATOM 296 C CYS A 21 -3.968 -10.731 -0.103 1.00 14.12 C ATOM 297 O CYS A 21 -3.087 -11.578 -0.254 1.00 23.35 O ATOM 298 CB CYS A 21 -3.505 -10.939 2.346 1.00 22.25 C ATOM 299 SG CYS A 21 -4.200 -12.569 2.770 1.00 1.23 S ATOM 0 H CYS A 21 -6.131 -11.194 1.370 1.00 25.32 H new ATOM 0 HA CYS A 21 -4.018 -9.127 1.310 1.00 30.13 H new ATOM 0 HB2 CYS A 21 -2.482 -11.072 1.995 1.00 22.25 H new ATOM 0 HB3 CYS A 21 -3.456 -10.331 3.249 1.00 22.25 H new ATOM 0 HG CYS A 21 -3.459 -13.134 3.677 1.00 1.23 H new ATOM 303 N THR A 22 -4.682 -10.244 -1.113 1.00 51.35 N ATOM 304 CA THR A 22 -4.466 -10.688 -2.486 1.00 14.24 C ATOM 305 C THR A 22 -4.024 -9.531 -3.374 1.00 11.24 C ATOM 306 O THR A 22 -3.956 -8.384 -2.930 1.00 41.21 O ATOM 307 CB THR A 22 -5.741 -11.318 -3.079 1.00 2.20 C ATOM 308 OG1 THR A 22 -5.428 -11.996 -4.300 1.00 63.04 O ATOM 309 CG2 THR A 22 -6.798 -10.255 -3.339 1.00 30.21 C ATOM 0 H THR A 22 -5.415 -9.542 -1.007 1.00 51.35 H new ATOM 0 HA THR A 22 -3.678 -11.441 -2.455 1.00 14.24 H new ATOM 0 HB THR A 22 -6.137 -12.033 -2.358 1.00 2.20 H new ATOM 0 HG1 THR A 22 -5.581 -12.958 -4.189 1.00 63.04 H new ATOM 0 HG21 THR A 22 -7.689 -10.723 -3.758 1.00 30.21 H new ATOM 0 HG22 THR A 22 -7.054 -9.760 -2.402 1.00 30.21 H new ATOM 0 HG23 THR A 22 -6.409 -9.520 -4.044 1.00 30.21 H new ATOM 317 N VAL A 23 -3.723 -9.839 -4.632 1.00 10.52 N ATOM 318 CA VAL A 23 -3.289 -8.823 -5.584 1.00 25.50 C ATOM 319 C VAL A 23 -4.242 -7.634 -5.593 1.00 11.33 C ATOM 320 O VAL A 23 -3.830 -6.498 -5.826 1.00 52.21 O ATOM 321 CB VAL A 23 -3.188 -9.398 -7.010 1.00 34.02 C ATOM 322 CG1 VAL A 23 -2.298 -10.631 -7.027 1.00 63.13 C ATOM 323 CG2 VAL A 23 -4.572 -9.721 -7.552 1.00 31.14 C ATOM 0 H VAL A 23 -3.772 -10.783 -5.015 1.00 10.52 H new ATOM 0 HA VAL A 23 -2.302 -8.490 -5.263 1.00 25.50 H new ATOM 0 HB VAL A 23 -2.736 -8.645 -7.656 1.00 34.02 H new ATOM 0 HG11 VAL A 23 -2.239 -11.023 -8.042 1.00 63.13 H new ATOM 0 HG12 VAL A 23 -1.299 -10.363 -6.682 1.00 63.13 H new ATOM 0 HG13 VAL A 23 -2.717 -11.392 -6.368 1.00 63.13 H new ATOM 0 HG21 VAL A 23 -4.483 -10.126 -8.560 1.00 31.14 H new ATOM 0 HG22 VAL A 23 -5.053 -10.456 -6.907 1.00 31.14 H new ATOM 0 HG23 VAL A 23 -5.174 -8.812 -7.578 1.00 31.14 H new ATOM 333 N GLN A 24 -5.518 -7.904 -5.337 1.00 0.25 N ATOM 334 CA GLN A 24 -6.531 -6.854 -5.316 1.00 73.50 C ATOM 335 C GLN A 24 -6.346 -5.943 -4.107 1.00 45.13 C ATOM 336 O GLN A 24 -6.534 -4.730 -4.196 1.00 24.32 O ATOM 337 CB GLN A 24 -7.932 -7.469 -5.296 1.00 42.43 C ATOM 338 CG GLN A 24 -8.602 -7.500 -6.661 1.00 30.35 C ATOM 339 CD GLN A 24 -9.729 -8.510 -6.734 1.00 55.44 C ATOM 340 OE1 GLN A 24 -10.845 -8.184 -7.142 1.00 44.15 O ATOM 341 NE2 GLN A 24 -9.444 -9.746 -6.339 1.00 43.44 N ATOM 0 H GLN A 24 -5.875 -8.839 -5.141 1.00 0.25 H new ATOM 0 HA GLN A 24 -6.417 -6.255 -6.220 1.00 73.50 H new ATOM 0 HB2 GLN A 24 -7.868 -8.486 -4.909 1.00 42.43 H new ATOM 0 HB3 GLN A 24 -8.558 -6.904 -4.606 1.00 42.43 H new ATOM 0 HG2 GLN A 24 -8.992 -6.509 -6.893 1.00 30.35 H new ATOM 0 HG3 GLN A 24 -7.858 -7.736 -7.422 1.00 30.35 H new ATOM 0 HE21 GLN A 24 -8.506 -9.972 -6.008 1.00 43.44 H new ATOM 0 HE22 GLN A 24 -10.163 -10.469 -6.367 1.00 43.44 H new ATOM 348 N LYS A 25 -5.976 -6.536 -2.977 1.00 32.40 N ATOM 349 CA LYS A 25 -5.765 -5.779 -1.748 1.00 41.24 C ATOM 350 C LYS A 25 -4.361 -5.183 -1.713 1.00 25.34 C ATOM 351 O LYS A 25 -4.092 -4.249 -0.956 1.00 43.44 O ATOM 352 CB LYS A 25 -5.981 -6.676 -0.528 1.00 43.22 C ATOM 353 CG LYS A 25 -7.443 -6.859 -0.160 1.00 21.43 C ATOM 354 CD LYS A 25 -8.098 -7.944 -1.001 1.00 12.45 C ATOM 355 CE LYS A 25 -9.561 -7.628 -1.273 1.00 70.34 C ATOM 356 NZ LYS A 25 -10.300 -7.298 -0.023 1.00 71.22 N1+ ATOM 0 H LYS A 25 -5.816 -7.539 -2.887 1.00 32.40 H new ATOM 0 HA LYS A 25 -6.488 -4.964 -1.723 1.00 41.24 H new ATOM 0 HB2 LYS A 25 -5.539 -7.653 -0.723 1.00 43.22 H new ATOM 0 HB3 LYS A 25 -5.451 -6.250 0.324 1.00 43.22 H new ATOM 0 HG2 LYS A 25 -7.524 -7.117 0.896 1.00 21.43 H new ATOM 0 HG3 LYS A 25 -7.975 -5.918 -0.300 1.00 21.43 H new ATOM 0 HD2 LYS A 25 -7.564 -8.046 -1.946 1.00 12.45 H new ATOM 0 HD3 LYS A 25 -8.021 -8.902 -0.486 1.00 12.45 H new ATOM 0 HE2 LYS A 25 -9.628 -6.790 -1.966 1.00 70.34 H new ATOM 0 HE3 LYS A 25 -10.033 -8.482 -1.759 1.00 70.34 H new ATOM 0 HZ1 LYS A 25 -11.297 -7.106 -0.249 1.00 71.22 H new ATOM 0 HZ2 LYS A 25 -10.243 -8.101 0.636 1.00 71.22 H new ATOM 0 HZ3 LYS A 25 -9.877 -6.457 0.419 1.00 71.22 H new ATOM 366 N LEU A 26 -3.471 -5.728 -2.534 1.00 22.22 N ATOM 367 CA LEU A 26 -2.094 -5.249 -2.597 1.00 12.44 C ATOM 368 C LEU A 26 -1.956 -4.121 -3.614 1.00 23.04 C ATOM 369 O LEU A 26 -1.331 -3.097 -3.340 1.00 21.45 O ATOM 370 CB LEU A 26 -1.150 -6.397 -2.960 1.00 45.51 C ATOM 371 CG LEU A 26 0.222 -5.991 -3.501 1.00 71.20 C ATOM 372 CD1 LEU A 26 1.034 -5.287 -2.424 1.00 52.00 C ATOM 373 CD2 LEU A 26 0.969 -7.209 -4.023 1.00 63.23 C ATOM 0 H LEU A 26 -3.678 -6.502 -3.166 1.00 22.22 H new ATOM 0 HA LEU A 26 -1.824 -4.862 -1.614 1.00 12.44 H new ATOM 0 HB2 LEU A 26 -1.001 -7.013 -2.073 1.00 45.51 H new ATOM 0 HB3 LEU A 26 -1.641 -7.024 -3.704 1.00 45.51 H new ATOM 0 HG LEU A 26 0.075 -5.296 -4.328 1.00 71.20 H new ATOM 0 HD11 LEU A 26 2.007 -5.006 -2.827 1.00 52.00 H new ATOM 0 HD12 LEU A 26 0.505 -4.392 -2.096 1.00 52.00 H new ATOM 0 HD13 LEU A 26 1.173 -5.958 -1.576 1.00 52.00 H new ATOM 0 HD21 LEU A 26 1.943 -6.903 -4.404 1.00 63.23 H new ATOM 0 HD22 LEU A 26 1.105 -7.927 -3.214 1.00 63.23 H new ATOM 0 HD23 LEU A 26 0.395 -7.672 -4.825 1.00 63.23 H new ATOM 384 N ALA A 27 -2.546 -4.315 -4.789 1.00 4.02 N ATOM 385 CA ALA A 27 -2.492 -3.312 -5.845 1.00 62.45 C ATOM 386 C ALA A 27 -3.075 -1.985 -5.373 1.00 73.40 C ATOM 387 O ALA A 27 -2.807 -0.934 -5.957 1.00 74.54 O ATOM 388 CB ALA A 27 -3.232 -3.806 -7.081 1.00 24.53 C ATOM 0 H ALA A 27 -3.067 -5.157 -5.033 1.00 4.02 H new ATOM 0 HA ALA A 27 -1.446 -3.148 -6.102 1.00 62.45 H new ATOM 0 HB1 ALA A 27 -3.184 -3.047 -7.862 1.00 24.53 H new ATOM 0 HB2 ALA A 27 -2.769 -4.725 -7.439 1.00 24.53 H new ATOM 0 HB3 ALA A 27 -4.274 -4.000 -6.828 1.00 24.53 H new ATOM 394 N HIS A 28 -3.875 -2.040 -4.313 1.00 11.23 N ATOM 395 CA HIS A 28 -4.496 -0.840 -3.761 1.00 72.54 C ATOM 396 C HIS A 28 -3.451 0.237 -3.487 1.00 61.13 C ATOM 397 O HIS A 28 -3.754 1.429 -3.511 1.00 73.00 O ATOM 398 CB HIS A 28 -5.249 -1.177 -2.474 1.00 53.32 C ATOM 399 CG HIS A 28 -6.681 -1.556 -2.699 1.00 53.31 C ATOM 400 ND1 HIS A 28 -7.600 -1.668 -1.677 1.00 23.43 N ATOM 401 CD2 HIS A 28 -7.352 -1.846 -3.839 1.00 3.14 C ATOM 402 CE1 HIS A 28 -8.772 -2.014 -2.177 1.00 63.41 C ATOM 403 NE2 HIS A 28 -8.649 -2.127 -3.487 1.00 53.02 N ATOM 0 H HIS A 28 -4.109 -2.901 -3.819 1.00 11.23 H new ATOM 0 HA HIS A 28 -5.202 -0.455 -4.496 1.00 72.54 H new ATOM 0 HB2 HIS A 28 -4.740 -1.998 -1.969 1.00 53.32 H new ATOM 0 HB3 HIS A 28 -5.210 -0.318 -1.804 1.00 53.32 H new ATOM 0 HD2 HIS A 28 -6.943 -1.855 -4.839 1.00 3.14 H new ATOM 0 HE1 HIS A 28 -9.677 -2.177 -1.611 1.00 63.41 H new ATOM 0 HE2 HIS A 28 -9.396 -2.382 -4.133 1.00 53.02 H new ATOM 410 N GLN A 29 -2.221 -0.193 -3.225 1.00 63.44 N ATOM 411 CA GLN A 29 -1.132 0.735 -2.945 1.00 42.25 C ATOM 412 C GLN A 29 -0.242 0.916 -4.170 1.00 42.12 C ATOM 413 O GLN A 29 0.493 1.899 -4.276 1.00 22.01 O ATOM 414 CB GLN A 29 -0.299 0.235 -1.763 1.00 40.34 C ATOM 415 CG GLN A 29 0.321 -1.134 -1.993 1.00 2.14 C ATOM 416 CD GLN A 29 1.641 -1.306 -1.267 1.00 44.33 C ATOM 417 OE1 GLN A 29 2.660 -0.741 -1.666 1.00 41.21 O ATOM 418 NE2 GLN A 29 1.630 -2.089 -0.195 1.00 73.22 N ATOM 0 H GLN A 29 -1.954 -1.177 -3.201 1.00 63.44 H new ATOM 0 HA GLN A 29 -1.568 1.701 -2.690 1.00 42.25 H new ATOM 0 HB2 GLN A 29 0.494 0.954 -1.558 1.00 40.34 H new ATOM 0 HB3 GLN A 29 -0.930 0.195 -0.875 1.00 40.34 H new ATOM 0 HG2 GLN A 29 -0.375 -1.904 -1.661 1.00 2.14 H new ATOM 0 HG3 GLN A 29 0.476 -1.284 -3.061 1.00 2.14 H new ATOM 0 HE21 GLN A 29 0.763 -2.537 0.100 1.00 73.22 H new ATOM 0 HE22 GLN A 29 2.489 -2.242 0.334 1.00 73.22 H new ATOM 425 N ILE A 30 -0.311 -0.038 -5.092 1.00 53.12 N ATOM 426 CA ILE A 30 0.487 0.017 -6.310 1.00 63.34 C ATOM 427 C ILE A 30 0.281 1.337 -7.045 1.00 12.25 C ATOM 428 O ILE A 30 1.197 1.855 -7.683 1.00 23.54 O ATOM 429 CB ILE A 30 0.146 -1.145 -7.261 1.00 32.12 C ATOM 430 CG1 ILE A 30 1.012 -2.366 -6.943 1.00 11.02 C ATOM 431 CG2 ILE A 30 0.334 -0.718 -8.709 1.00 43.00 C ATOM 432 CD1 ILE A 30 1.134 -2.651 -5.462 1.00 14.43 C ATOM 0 H ILE A 30 -0.912 -0.859 -5.018 1.00 53.12 H new ATOM 0 HA ILE A 30 1.530 -0.068 -6.006 1.00 63.34 H new ATOM 0 HB ILE A 30 -0.899 -1.418 -7.116 1.00 32.12 H new ATOM 0 HG12 ILE A 30 0.590 -3.240 -7.439 1.00 11.02 H new ATOM 0 HG13 ILE A 30 2.008 -2.213 -7.359 1.00 11.02 H new ATOM 0 HG21 ILE A 30 0.089 -1.550 -9.369 1.00 43.00 H new ATOM 0 HG22 ILE A 30 -0.323 0.124 -8.928 1.00 43.00 H new ATOM 0 HG23 ILE A 30 1.371 -0.421 -8.869 1.00 43.00 H new ATOM 0 HD11 ILE A 30 1.761 -3.529 -5.311 1.00 14.43 H new ATOM 0 HD12 ILE A 30 1.584 -1.793 -4.962 1.00 14.43 H new ATOM 0 HD13 ILE A 30 0.144 -2.836 -5.044 1.00 14.43 H new ATOM 443 N TYR A 31 -0.929 1.879 -6.948 1.00 63.32 N ATOM 444 CA TYR A 31 -1.256 3.139 -7.603 1.00 61.25 C ATOM 445 C TYR A 31 -1.361 4.271 -6.586 1.00 70.50 C ATOM 446 O TYR A 31 -1.930 5.324 -6.869 1.00 44.33 O ATOM 447 CB TYR A 31 -2.571 3.009 -8.375 1.00 5.31 C ATOM 448 CG TYR A 31 -3.718 2.495 -7.535 1.00 42.44 C ATOM 449 CD1 TYR A 31 -4.426 3.345 -6.696 1.00 21.12 C ATOM 450 CD2 TYR A 31 -4.093 1.158 -7.582 1.00 61.43 C ATOM 451 CE1 TYR A 31 -5.475 2.880 -5.926 1.00 21.40 C ATOM 452 CE2 TYR A 31 -5.141 0.684 -6.817 1.00 71.41 C ATOM 453 CZ TYR A 31 -5.829 1.548 -5.991 1.00 60.43 C ATOM 454 OH TYR A 31 -6.872 1.079 -5.227 1.00 33.45 O ATOM 0 H TYR A 31 -1.699 1.465 -6.422 1.00 63.32 H new ATOM 0 HA TYR A 31 -0.453 3.376 -8.301 1.00 61.25 H new ATOM 0 HB2 TYR A 31 -2.840 3.983 -8.785 1.00 5.31 H new ATOM 0 HB3 TYR A 31 -2.421 2.337 -9.220 1.00 5.31 H new ATOM 0 HD1 TYR A 31 -4.152 4.388 -6.644 1.00 21.12 H new ATOM 0 HD2 TYR A 31 -3.556 0.478 -8.227 1.00 61.43 H new ATOM 0 HE1 TYR A 31 -6.014 3.555 -5.278 1.00 21.40 H new ATOM 0 HE2 TYR A 31 -5.420 -0.358 -6.865 1.00 71.41 H new ATOM 0 HH TYR A 31 -7.303 0.328 -5.687 1.00 33.45 H new ATOM 463 N GLN A 32 -0.805 4.045 -5.400 1.00 35.42 N ATOM 464 CA GLN A 32 -0.836 5.045 -4.339 1.00 32.33 C ATOM 465 C GLN A 32 0.480 5.814 -4.279 1.00 31.43 C ATOM 466 O GLN A 32 0.512 6.979 -3.883 1.00 1.05 O ATOM 467 CB GLN A 32 -1.114 4.380 -2.989 1.00 4.11 C ATOM 468 CG GLN A 32 -2.593 4.168 -2.709 1.00 3.25 C ATOM 469 CD GLN A 32 -2.840 3.419 -1.414 1.00 64.14 C ATOM 470 OE1 GLN A 32 -1.913 3.162 -0.646 1.00 71.12 O ATOM 471 NE2 GLN A 32 -4.096 3.064 -1.166 1.00 5.32 N ATOM 0 H GLN A 32 -0.328 3.179 -5.150 1.00 35.42 H new ATOM 0 HA GLN A 32 -1.638 5.749 -4.561 1.00 32.33 H new ATOM 0 HB2 GLN A 32 -0.605 3.417 -2.956 1.00 4.11 H new ATOM 0 HB3 GLN A 32 -0.687 4.994 -2.196 1.00 4.11 H new ATOM 0 HG2 GLN A 32 -3.093 5.136 -2.666 1.00 3.25 H new ATOM 0 HG3 GLN A 32 -3.040 3.615 -3.535 1.00 3.25 H new ATOM 0 HE21 GLN A 32 -4.833 3.298 -1.831 1.00 5.32 H new ATOM 0 HE22 GLN A 32 -4.323 2.557 -0.310 1.00 5.32 H new ATOM 478 N PHE A 33 1.563 5.154 -4.673 1.00 4.22 N ATOM 479 CA PHE A 33 2.883 5.775 -4.662 1.00 51.31 C ATOM 480 C PHE A 33 3.198 6.406 -6.016 1.00 30.43 C ATOM 481 O PHE A 33 4.125 7.206 -6.141 1.00 4.14 O ATOM 482 CB PHE A 33 3.954 4.742 -4.307 1.00 2.34 C ATOM 483 CG PHE A 33 4.230 3.760 -5.409 1.00 71.11 C ATOM 484 CD1 PHE A 33 5.151 4.054 -6.402 1.00 54.41 C ATOM 485 CD2 PHE A 33 3.568 2.544 -5.452 1.00 72.35 C ATOM 486 CE1 PHE A 33 5.405 3.153 -7.418 1.00 41.25 C ATOM 487 CE2 PHE A 33 3.820 1.638 -6.467 1.00 35.53 C ATOM 488 CZ PHE A 33 4.740 1.942 -7.450 1.00 12.20 C ATOM 0 H PHE A 33 1.553 4.189 -5.004 1.00 4.22 H new ATOM 0 HA PHE A 33 2.881 6.560 -3.906 1.00 51.31 H new ATOM 0 HB2 PHE A 33 4.878 5.261 -4.054 1.00 2.34 H new ATOM 0 HB3 PHE A 33 3.641 4.197 -3.416 1.00 2.34 H new ATOM 0 HD1 PHE A 33 5.676 4.998 -6.381 1.00 54.41 H new ATOM 0 HD2 PHE A 33 2.848 2.300 -4.685 1.00 72.35 H new ATOM 0 HE1 PHE A 33 6.123 3.395 -8.187 1.00 41.25 H new ATOM 0 HE2 PHE A 33 3.297 0.693 -6.490 1.00 35.53 H new ATOM 0 HZ PHE A 33 4.940 1.235 -8.242 1.00 12.20 H new ATOM 497 N THR A 34 2.420 6.037 -7.029 1.00 3.34 N ATOM 498 CA THR A 34 2.616 6.564 -8.374 1.00 22.42 C ATOM 499 C THR A 34 1.367 7.281 -8.870 1.00 53.52 C ATOM 500 O THR A 34 1.451 8.356 -9.466 1.00 0.15 O ATOM 501 CB THR A 34 2.981 5.445 -9.368 1.00 2.34 C ATOM 502 OG1 THR A 34 2.883 5.932 -10.710 1.00 61.14 O ATOM 503 CG2 THR A 34 2.066 4.243 -9.190 1.00 2.22 C ATOM 0 H THR A 34 1.648 5.375 -6.943 1.00 3.34 H new ATOM 0 HA THR A 34 3.441 7.274 -8.319 1.00 22.42 H new ATOM 0 HB THR A 34 4.006 5.133 -9.170 1.00 2.34 H new ATOM 0 HG1 THR A 34 3.118 5.216 -11.336 1.00 61.14 H new ATOM 0 HG21 THR A 34 2.343 3.466 -9.903 1.00 2.22 H new ATOM 0 HG22 THR A 34 2.166 3.857 -8.176 1.00 2.22 H new ATOM 0 HG23 THR A 34 1.033 4.543 -9.364 1.00 2.22 H new ATOM 511 N ASP A 35 0.208 6.681 -8.623 1.00 14.34 N ATOM 512 CA ASP A 35 -1.061 7.264 -9.044 1.00 15.43 C ATOM 513 C ASP A 35 -1.073 7.510 -10.550 1.00 75.23 C ATOM 514 O ASP A 35 -1.202 8.647 -11.003 1.00 41.32 O ATOM 515 CB ASP A 35 -1.316 8.575 -8.299 1.00 50.14 C ATOM 516 CG ASP A 35 -2.651 9.196 -8.661 1.00 73.10 C ATOM 517 OD1 ASP A 35 -3.580 8.441 -9.015 1.00 34.35 O ATOM 518 OD2 ASP A 35 -2.767 10.438 -8.592 1.00 41.21 O ATOM 0 H ASP A 35 0.121 5.791 -8.133 1.00 14.34 H new ATOM 0 HA ASP A 35 -1.855 6.557 -8.803 1.00 15.43 H new ATOM 0 HB2 ASP A 35 -1.283 8.392 -7.225 1.00 50.14 H new ATOM 0 HB3 ASP A 35 -0.517 9.280 -8.527 1.00 50.14 H new