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 20 THR OG1 : rot 180:sc= 0.0186 USER MOD Set 1.2: A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -154:sc= 1.67 USER MOD Single : A 24 GLN :FLIP amide:sc= -0.0729 F(o=-0.59,f=-0.073) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 HIS : no HD1:sc= -0.185 X(o=-0.18,f=-0.023) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 233 N ARG A 17 -3.909 -16.770 -1.587 1.00 2.32 N ATOM 234 CA ARG A 17 -4.319 -16.578 -2.972 1.00 53.42 C ATOM 235 C ARG A 17 -5.364 -15.471 -3.083 1.00 44.04 C ATOM 236 O ARG A 17 -5.183 -14.504 -3.823 1.00 5.15 O ATOM 237 CB ARG A 17 -4.880 -17.882 -3.545 1.00 52.43 C ATOM 238 CG ARG A 17 -4.345 -18.220 -4.927 1.00 12.45 C ATOM 239 CD ARG A 17 -4.742 -17.167 -5.951 1.00 73.54 C ATOM 240 NE ARG A 17 -4.966 -17.746 -7.273 1.00 34.54 N ATOM 241 CZ ARG A 17 -4.968 -17.037 -8.395 1.00 73.51 C ATOM 242 NH1 ARG A 17 -4.758 -15.729 -8.357 1.00 1.23 N ATOM 243 NH2 ARG A 17 -5.181 -17.637 -9.560 1.00 43.43 N ATOM 0 HA ARG A 17 -3.441 -16.283 -3.546 1.00 53.42 H new ATOM 0 HB2 ARG A 17 -4.644 -18.699 -2.864 1.00 52.43 H new ATOM 0 HB3 ARG A 17 -5.967 -17.810 -3.593 1.00 52.43 H new ATOM 0 HG2 ARG A 17 -3.259 -18.300 -4.888 1.00 12.45 H new ATOM 0 HG3 ARG A 17 -4.725 -19.193 -5.238 1.00 12.45 H new ATOM 0 HD2 ARG A 17 -5.649 -16.662 -5.618 1.00 73.54 H new ATOM 0 HD3 ARG A 17 -3.960 -16.410 -6.014 1.00 73.54 H new ATOM 0 HE ARG A 17 -5.130 -18.751 -7.338 1.00 34.54 H new ATOM 0 HH11 ARG A 17 -4.594 -15.265 -7.464 1.00 1.23 H new ATOM 0 HH12 ARG A 17 -4.760 -15.187 -9.221 1.00 1.23 H new ATOM 0 HH21 ARG A 17 -5.343 -18.643 -9.593 1.00 43.43 H new ATOM 0 HH22 ARG A 17 -5.182 -17.091 -10.422 1.00 43.43 H new ATOM 254 N PHE A 18 -6.457 -15.620 -2.342 1.00 70.21 N ATOM 255 CA PHE A 18 -7.531 -14.634 -2.357 1.00 20.15 C ATOM 256 C PHE A 18 -8.210 -14.548 -0.993 1.00 64.04 C ATOM 257 O PHE A 18 -8.064 -15.439 -0.157 1.00 43.14 O ATOM 258 CB PHE A 18 -8.562 -14.988 -3.430 1.00 71.22 C ATOM 259 CG PHE A 18 -8.211 -14.465 -4.794 1.00 71.35 C ATOM 260 CD1 PHE A 18 -7.949 -13.119 -4.988 1.00 21.12 C ATOM 261 CD2 PHE A 18 -8.142 -15.321 -5.882 1.00 14.24 C ATOM 262 CE1 PHE A 18 -7.627 -12.635 -6.242 1.00 71.21 C ATOM 263 CE2 PHE A 18 -7.820 -14.843 -7.139 1.00 34.35 C ATOM 264 CZ PHE A 18 -7.560 -13.499 -7.318 1.00 34.23 C ATOM 0 H PHE A 18 -6.622 -16.414 -1.724 1.00 70.21 H new ATOM 0 HA PHE A 18 -7.095 -13.662 -2.588 1.00 20.15 H new ATOM 0 HB2 PHE A 18 -8.665 -16.072 -3.481 1.00 71.22 H new ATOM 0 HB3 PHE A 18 -9.533 -14.589 -3.135 1.00 71.22 H new ATOM 0 HD1 PHE A 18 -7.997 -12.440 -4.150 1.00 21.12 H new ATOM 0 HD2 PHE A 18 -8.342 -16.374 -5.746 1.00 14.24 H new ATOM 0 HE1 PHE A 18 -7.428 -11.583 -6.381 1.00 71.21 H new ATOM 0 HE2 PHE A 18 -7.772 -15.520 -7.979 1.00 34.35 H new ATOM 0 HZ PHE A 18 -7.305 -13.124 -8.298 1.00 34.23 H new ATOM 273 N GLY A 19 -8.952 -13.467 -0.775 1.00 12.21 N ATOM 274 CA GLY A 19 -9.641 -13.283 0.489 1.00 14.15 C ATOM 275 C GLY A 19 -9.359 -11.930 1.112 1.00 43.23 C ATOM 276 O GLY A 19 -9.716 -10.893 0.551 1.00 24.31 O ATOM 0 H GLY A 19 -9.088 -12.715 -1.451 1.00 12.21 H new ATOM 0 HA2 GLY A 19 -10.714 -13.391 0.333 1.00 14.15 H new ATOM 0 HA3 GLY A 19 -9.339 -14.068 1.182 1.00 14.15 H new ATOM 280 N THR A 20 -8.718 -11.939 2.277 1.00 44.23 N ATOM 281 CA THR A 20 -8.390 -10.704 2.978 1.00 12.44 C ATOM 282 C THR A 20 -7.144 -10.052 2.390 1.00 44.01 C ATOM 283 O THR A 20 -6.971 -8.835 2.469 1.00 1.23 O ATOM 284 CB THR A 20 -8.165 -10.954 4.481 1.00 64.53 C ATOM 285 OG1 THR A 20 -7.326 -12.101 4.666 1.00 15.11 O ATOM 286 CG2 THR A 20 -9.489 -11.167 5.199 1.00 1.41 C ATOM 0 H THR A 20 -8.416 -12.788 2.755 1.00 44.23 H new ATOM 0 HA THR A 20 -9.240 -10.034 2.852 1.00 12.44 H new ATOM 0 HB THR A 20 -7.678 -10.075 4.904 1.00 64.53 H new ATOM 0 HG1 THR A 20 -7.186 -12.253 5.624 1.00 15.11 H new ATOM 0 HG21 THR A 20 -9.304 -11.342 6.259 1.00 1.41 H new ATOM 0 HG22 THR A 20 -10.114 -10.282 5.081 1.00 1.41 H new ATOM 0 HG23 THR A 20 -9.999 -12.031 4.773 1.00 1.41 H new ATOM 294 N CYS A 21 -6.277 -10.869 1.800 1.00 4.44 N ATOM 295 CA CYS A 21 -5.045 -10.371 1.198 1.00 12.43 C ATOM 296 C CYS A 21 -4.837 -10.972 -0.188 1.00 51.31 C ATOM 297 O CYS A 21 -4.836 -12.192 -0.356 1.00 20.44 O ATOM 298 CB CYS A 21 -3.848 -10.697 2.093 1.00 1.53 C ATOM 299 SG CYS A 21 -3.815 -12.417 2.694 1.00 1.53 S ATOM 0 H CYS A 21 -6.405 -11.878 1.726 1.00 4.44 H new ATOM 0 HA CYS A 21 -5.130 -9.289 1.097 1.00 12.43 H new ATOM 0 HB2 CYS A 21 -2.930 -10.499 1.540 1.00 1.53 H new ATOM 0 HB3 CYS A 21 -3.855 -10.024 2.950 1.00 1.53 H new ATOM 0 HG CYS A 21 -2.765 -12.596 3.440 1.00 1.53 H new ATOM 303 N THR A 22 -4.660 -10.107 -1.182 1.00 12.23 N ATOM 304 CA THR A 22 -4.451 -10.551 -2.554 1.00 53.31 C ATOM 305 C THR A 22 -4.090 -9.381 -3.463 1.00 34.34 C ATOM 306 O THR A 22 -4.045 -8.232 -3.023 1.00 33.11 O ATOM 307 CB THR A 22 -5.703 -11.254 -3.114 1.00 62.32 C ATOM 308 OG1 THR A 22 -5.388 -11.901 -4.353 1.00 0.31 O ATOM 309 CG2 THR A 22 -6.832 -10.258 -3.329 1.00 1.11 C ATOM 0 H THR A 22 -4.657 -9.094 -1.062 1.00 12.23 H new ATOM 0 HA THR A 22 -3.623 -11.260 -2.533 1.00 53.31 H new ATOM 0 HB THR A 22 -6.030 -11.999 -2.388 1.00 62.32 H new ATOM 0 HG1 THR A 22 -6.198 -11.973 -4.899 1.00 0.31 H new ATOM 0 HG21 THR A 22 -7.705 -10.777 -3.725 1.00 1.11 H new ATOM 0 HG22 THR A 22 -7.089 -9.788 -2.379 1.00 1.11 H new ATOM 0 HG23 THR A 22 -6.513 -9.493 -4.037 1.00 1.11 H new ATOM 317 N VAL A 23 -3.834 -9.680 -4.732 1.00 13.43 N ATOM 318 CA VAL A 23 -3.480 -8.652 -5.703 1.00 5.20 C ATOM 319 C VAL A 23 -4.487 -7.507 -5.684 1.00 43.33 C ATOM 320 O VAL A 23 -4.136 -6.356 -5.941 1.00 73.12 O ATOM 321 CB VAL A 23 -3.402 -9.229 -7.129 1.00 62.01 C ATOM 322 CG1 VAL A 23 -2.449 -10.414 -7.174 1.00 73.32 C ATOM 323 CG2 VAL A 23 -4.785 -9.628 -7.619 1.00 32.25 C ATOM 0 H VAL A 23 -3.865 -10.626 -5.112 1.00 13.43 H new ATOM 0 HA VAL A 23 -2.498 -8.273 -5.418 1.00 5.20 H new ATOM 0 HB VAL A 23 -3.015 -8.457 -7.794 1.00 62.01 H new ATOM 0 HG11 VAL A 23 -2.407 -10.809 -8.189 1.00 73.32 H new ATOM 0 HG12 VAL A 23 -1.454 -10.092 -6.868 1.00 73.32 H new ATOM 0 HG13 VAL A 23 -2.803 -11.192 -6.497 1.00 73.32 H new ATOM 0 HG21 VAL A 23 -4.711 -10.034 -8.628 1.00 32.25 H new ATOM 0 HG22 VAL A 23 -5.203 -10.384 -6.954 1.00 32.25 H new ATOM 0 HG23 VAL A 23 -5.435 -8.753 -7.627 1.00 32.25 H new ATOM 333 N GLN A 24 -5.738 -7.832 -5.378 1.00 72.41 N ATOM 334 CA GLN A 24 -6.796 -6.830 -5.327 1.00 32.02 C ATOM 335 C GLN A 24 -6.595 -5.888 -4.145 1.00 2.40 C ATOM 336 O GLN A 24 -6.772 -4.675 -4.267 1.00 44.25 O ATOM 337 CB GLN A 24 -8.164 -7.508 -5.226 1.00 10.51 C ATOM 338 CG GLN A 24 -8.872 -7.650 -6.564 1.00 43.42 C ATOM 339 CD GLN A 24 -9.869 -8.792 -6.578 1.00 43.43 C ATOM 340 OE1 GLN A 24 -9.421 -9.974 -6.171 1.00 53.10 O flip ATOM 341 NE2 GLN A 24 -11.029 -8.613 -6.952 1.00 40.54 N flip ATOM 0 H GLN A 24 -6.044 -8.781 -5.162 1.00 72.41 H new ATOM 0 HA GLN A 24 -6.754 -6.246 -6.246 1.00 32.02 H new ATOM 0 HB2 GLN A 24 -8.039 -8.496 -4.784 1.00 10.51 H new ATOM 0 HB3 GLN A 24 -8.796 -6.933 -4.549 1.00 10.51 H new ATOM 0 HG2 GLN A 24 -9.388 -6.719 -6.798 1.00 43.42 H new ATOM 0 HG3 GLN A 24 -8.131 -7.810 -7.348 1.00 43.42 H new ATOM 0 HE21 GLN A 24 -11.330 -7.687 -7.256 1.00 40.54 H new ATOM 0 HE22 GLN A 24 -11.689 -9.391 -6.957 1.00 40.54 H new ATOM 348 N LYS A 25 -6.225 -6.451 -3.001 1.00 22.54 N ATOM 349 CA LYS A 25 -5.999 -5.661 -1.796 1.00 23.34 C ATOM 350 C LYS A 25 -4.626 -4.997 -1.831 1.00 42.00 C ATOM 351 O LYS A 25 -4.385 -4.008 -1.137 1.00 32.33 O ATOM 352 CB LYS A 25 -6.118 -6.545 -0.552 1.00 1.11 C ATOM 353 CG LYS A 25 -7.542 -6.689 -0.042 1.00 22.21 C ATOM 354 CD LYS A 25 -8.474 -7.197 -1.129 1.00 14.44 C ATOM 355 CE LYS A 25 -9.813 -7.632 -0.555 1.00 55.22 C ATOM 356 NZ LYS A 25 -10.900 -7.569 -1.573 1.00 1.13 N1+ ATOM 0 H LYS A 25 -6.075 -7.453 -2.882 1.00 22.54 H new ATOM 0 HA LYS A 25 -6.760 -4.881 -1.754 1.00 23.34 H new ATOM 0 HB2 LYS A 25 -5.721 -7.534 -0.780 1.00 1.11 H new ATOM 0 HB3 LYS A 25 -5.497 -6.127 0.241 1.00 1.11 H new ATOM 0 HG2 LYS A 25 -7.559 -7.376 0.804 1.00 22.21 H new ATOM 0 HG3 LYS A 25 -7.898 -5.726 0.323 1.00 22.21 H new ATOM 0 HD2 LYS A 25 -8.632 -6.413 -1.870 1.00 14.44 H new ATOM 0 HD3 LYS A 25 -8.009 -8.036 -1.646 1.00 14.44 H new ATOM 0 HE2 LYS A 25 -9.731 -8.650 -0.174 1.00 55.22 H new ATOM 0 HE3 LYS A 25 -10.070 -6.994 0.291 1.00 55.22 H new ATOM 0 HZ1 LYS A 25 -11.797 -7.873 -1.143 1.00 1.13 H new ATOM 0 HZ2 LYS A 25 -10.996 -6.593 -1.919 1.00 1.13 H new ATOM 0 HZ3 LYS A 25 -10.667 -8.197 -2.369 1.00 1.13 H new ATOM 366 N LEU A 26 -3.729 -5.545 -2.643 1.00 53.32 N ATOM 367 CA LEU A 26 -2.380 -5.004 -2.770 1.00 13.20 C ATOM 368 C LEU A 26 -2.338 -3.883 -3.803 1.00 2.34 C ATOM 369 O LEU A 26 -1.649 -2.881 -3.618 1.00 23.11 O ATOM 370 CB LEU A 26 -1.401 -6.111 -3.163 1.00 62.14 C ATOM 371 CG LEU A 26 -0.075 -5.650 -3.771 1.00 75.52 C ATOM 372 CD1 LEU A 26 0.726 -4.849 -2.758 1.00 61.42 C ATOM 373 CD2 LEU A 26 0.727 -6.845 -4.266 1.00 41.22 C ATOM 0 H LEU A 26 -3.911 -6.364 -3.223 1.00 53.32 H new ATOM 0 HA LEU A 26 -2.087 -4.594 -1.804 1.00 13.20 H new ATOM 0 HB2 LEU A 26 -1.184 -6.708 -2.277 1.00 62.14 H new ATOM 0 HB3 LEU A 26 -1.896 -6.769 -3.877 1.00 62.14 H new ATOM 0 HG LEU A 26 -0.291 -5.005 -4.623 1.00 75.52 H new ATOM 0 HD11 LEU A 26 1.666 -4.529 -3.208 1.00 61.42 H new ATOM 0 HD12 LEU A 26 0.154 -3.973 -2.452 1.00 61.42 H new ATOM 0 HD13 LEU A 26 0.934 -5.469 -1.886 1.00 61.42 H new ATOM 0 HD21 LEU A 26 1.667 -6.499 -4.696 1.00 41.22 H new ATOM 0 HD22 LEU A 26 0.934 -7.515 -3.432 1.00 41.22 H new ATOM 0 HD23 LEU A 26 0.155 -7.377 -5.026 1.00 41.22 H new ATOM 384 N ALA A 27 -3.083 -4.058 -4.891 1.00 22.05 N ATOM 385 CA ALA A 27 -3.133 -3.058 -5.950 1.00 75.23 C ATOM 386 C ALA A 27 -3.645 -1.723 -5.422 1.00 71.00 C ATOM 387 O ALA A 27 -3.455 -0.681 -6.050 1.00 53.23 O ATOM 388 CB ALA A 27 -4.011 -3.547 -7.094 1.00 64.10 C ATOM 0 H ALA A 27 -3.659 -4.882 -5.061 1.00 22.05 H new ATOM 0 HA ALA A 27 -2.119 -2.906 -6.321 1.00 75.23 H new ATOM 0 HB1 ALA A 27 -4.040 -2.791 -7.879 1.00 64.10 H new ATOM 0 HB2 ALA A 27 -3.601 -4.473 -7.497 1.00 64.10 H new ATOM 0 HB3 ALA A 27 -5.021 -3.727 -6.726 1.00 64.10 H new ATOM 394 N HIS A 28 -4.295 -1.760 -4.263 1.00 62.22 N ATOM 395 CA HIS A 28 -4.834 -0.551 -3.650 1.00 32.24 C ATOM 396 C HIS A 28 -3.742 0.498 -3.468 1.00 3.34 C ATOM 397 O HIS A 28 -4.025 1.694 -3.390 1.00 73.12 O ATOM 398 CB HIS A 28 -5.472 -0.880 -2.300 1.00 1.23 C ATOM 399 CG HIS A 28 -6.836 -0.286 -2.122 1.00 51.12 C ATOM 400 ND1 HIS A 28 -7.242 0.332 -0.958 1.00 61.22 N ATOM 401 CD2 HIS A 28 -7.889 -0.218 -2.970 1.00 11.43 C ATOM 402 CE1 HIS A 28 -8.486 0.753 -1.097 1.00 1.13 C ATOM 403 NE2 HIS A 28 -8.902 0.433 -2.309 1.00 2.34 N ATOM 0 H HIS A 28 -4.461 -2.613 -3.730 1.00 62.22 H new ATOM 0 HA HIS A 28 -5.597 -0.145 -4.314 1.00 32.24 H new ATOM 0 HB2 HIS A 28 -5.539 -1.963 -2.193 1.00 1.23 H new ATOM 0 HB3 HIS A 28 -4.821 -0.521 -1.503 1.00 1.23 H new ATOM 0 HD2 HIS A 28 -7.926 -0.604 -3.978 1.00 11.43 H new ATOM 0 HE1 HIS A 28 -9.065 1.271 -0.347 1.00 1.13 H new ATOM 0 HE2 HIS A 28 -9.825 0.636 -2.692 1.00 2.34 H new ATOM 410 N GLN A 29 -2.496 0.044 -3.398 1.00 61.11 N ATOM 411 CA GLN A 29 -1.362 0.944 -3.222 1.00 54.45 C ATOM 412 C GLN A 29 -0.530 1.027 -4.499 1.00 14.43 C ATOM 413 O GLN A 29 0.327 1.899 -4.636 1.00 4.44 O ATOM 414 CB GLN A 29 -0.487 0.476 -2.059 1.00 14.52 C ATOM 415 CG GLN A 29 -1.192 -0.486 -1.116 1.00 64.05 C ATOM 416 CD GLN A 29 -0.319 -0.905 0.050 1.00 45.14 C ATOM 417 OE1 GLN A 29 -0.657 -0.669 1.210 1.00 21.10 O ATOM 418 NE2 GLN A 29 0.813 -1.530 -0.252 1.00 25.41 N ATOM 0 H GLN A 29 -2.245 -0.943 -3.460 1.00 61.11 H new ATOM 0 HA GLN A 29 -1.751 1.937 -2.997 1.00 54.45 H new ATOM 0 HB2 GLN A 29 0.405 -0.007 -2.458 1.00 14.52 H new ATOM 0 HB3 GLN A 29 -0.152 1.346 -1.494 1.00 14.52 H new ATOM 0 HG2 GLN A 29 -2.099 -0.016 -0.735 1.00 64.05 H new ATOM 0 HG3 GLN A 29 -1.500 -1.372 -1.671 1.00 64.05 H new ATOM 0 HE21 GLN A 29 1.054 -1.705 -1.227 1.00 25.41 H new ATOM 0 HE22 GLN A 29 1.441 -1.835 0.491 1.00 25.41 H new ATOM 425 N ILE A 30 -0.790 0.114 -5.428 1.00 62.40 N ATOM 426 CA ILE A 30 -0.066 0.084 -6.693 1.00 1.30 C ATOM 427 C ILE A 30 -0.120 1.441 -7.388 1.00 62.15 C ATOM 428 O ILE A 30 0.795 1.808 -8.127 1.00 22.41 O ATOM 429 CB ILE A 30 -0.631 -0.989 -7.641 1.00 52.11 C ATOM 430 CG1 ILE A 30 0.139 -2.301 -7.477 1.00 53.13 C ATOM 431 CG2 ILE A 30 -0.568 -0.508 -9.082 1.00 52.25 C ATOM 432 CD1 ILE A 30 0.431 -2.654 -6.036 1.00 61.44 C ATOM 0 H ILE A 30 -1.497 -0.615 -5.329 1.00 62.40 H new ATOM 0 HA ILE A 30 0.970 -0.161 -6.458 1.00 1.30 H new ATOM 0 HB ILE A 30 -1.675 -1.168 -7.384 1.00 52.11 H new ATOM 0 HG12 ILE A 30 -0.435 -3.109 -7.931 1.00 53.13 H new ATOM 0 HG13 ILE A 30 1.080 -2.232 -8.023 1.00 53.13 H new ATOM 0 HG21 ILE A 30 -0.971 -1.278 -9.740 1.00 52.25 H new ATOM 0 HG22 ILE A 30 -1.156 0.404 -9.187 1.00 52.25 H new ATOM 0 HG23 ILE A 30 0.468 -0.305 -9.353 1.00 52.25 H new ATOM 0 HD11 ILE A 30 0.979 -3.595 -5.996 1.00 61.44 H new ATOM 0 HD12 ILE A 30 1.031 -1.865 -5.583 1.00 61.44 H new ATOM 0 HD13 ILE A 30 -0.506 -2.756 -5.489 1.00 61.44 H new ATOM 443 N TYR A 31 -1.195 2.181 -7.147 1.00 34.13 N ATOM 444 CA TYR A 31 -1.370 3.497 -7.751 1.00 25.32 C ATOM 445 C TYR A 31 -1.307 4.595 -6.692 1.00 34.32 C ATOM 446 O TYR A 31 -1.746 5.720 -6.925 1.00 32.33 O ATOM 447 CB TYR A 31 -2.703 3.567 -8.496 1.00 24.12 C ATOM 448 CG TYR A 31 -3.909 3.486 -7.588 1.00 4.10 C ATOM 449 CD1 TYR A 31 -4.272 2.288 -6.986 1.00 64.52 C ATOM 450 CD2 TYR A 31 -4.686 4.610 -7.331 1.00 61.31 C ATOM 451 CE1 TYR A 31 -5.374 2.210 -6.157 1.00 22.55 C ATOM 452 CE2 TYR A 31 -5.788 4.542 -6.502 1.00 34.30 C ATOM 453 CZ TYR A 31 -6.129 3.339 -5.917 1.00 45.12 C ATOM 454 OH TYR A 31 -7.226 3.266 -5.090 1.00 42.23 O ATOM 0 H TYR A 31 -1.960 1.892 -6.537 1.00 34.13 H new ATOM 0 HA TYR A 31 -0.557 3.654 -8.460 1.00 25.32 H new ATOM 0 HB2 TYR A 31 -2.746 4.498 -9.061 1.00 24.12 H new ATOM 0 HB3 TYR A 31 -2.748 2.753 -9.220 1.00 24.12 H new ATOM 0 HD1 TYR A 31 -3.682 1.402 -7.169 1.00 64.52 H new ATOM 0 HD2 TYR A 31 -4.423 5.553 -7.788 1.00 61.31 H new ATOM 0 HE1 TYR A 31 -5.643 1.270 -5.699 1.00 22.55 H new ATOM 0 HE2 TYR A 31 -6.380 5.425 -6.312 1.00 34.30 H new ATOM 0 HH TYR A 31 -7.647 4.149 -5.026 1.00 42.23 H new ATOM 463 N GLN A 32 -0.758 4.256 -5.531 1.00 4.44 N ATOM 464 CA GLN A 32 -0.638 5.212 -4.436 1.00 44.51 C ATOM 465 C GLN A 32 0.796 5.716 -4.309 1.00 20.24 C ATOM 466 O GLN A 32 1.037 6.813 -3.803 1.00 33.30 O ATOM 467 CB GLN A 32 -1.085 4.572 -3.120 1.00 44.12 C ATOM 468 CG GLN A 32 -2.594 4.523 -2.950 1.00 32.21 C ATOM 469 CD GLN A 32 -3.101 5.526 -1.934 1.00 62.41 C ATOM 470 OE1 GLN A 32 -3.014 6.736 -2.143 1.00 12.33 O ATOM 471 NE2 GLN A 32 -3.634 5.028 -0.824 1.00 62.42 N ATOM 0 H GLN A 32 -0.389 3.328 -5.324 1.00 4.44 H new ATOM 0 HA GLN A 32 -1.285 6.061 -4.656 1.00 44.51 H new ATOM 0 HB2 GLN A 32 -0.688 3.558 -3.065 1.00 44.12 H new ATOM 0 HB3 GLN A 32 -0.652 5.129 -2.289 1.00 44.12 H new ATOM 0 HG2 GLN A 32 -3.070 4.714 -3.912 1.00 32.21 H new ATOM 0 HG3 GLN A 32 -2.888 3.520 -2.642 1.00 32.21 H new ATOM 0 HE21 GLN A 32 -3.686 4.018 -0.692 1.00 62.42 H new ATOM 0 HE22 GLN A 32 -3.991 5.656 -0.104 1.00 62.42 H new ATOM 478 N PHE A 33 1.746 4.909 -4.770 1.00 11.12 N ATOM 479 CA PHE A 33 3.156 5.272 -4.706 1.00 23.03 C ATOM 480 C PHE A 33 3.657 5.747 -6.066 1.00 43.02 C ATOM 481 O PHE A 33 4.731 6.342 -6.174 1.00 23.33 O ATOM 482 CB PHE A 33 3.990 4.081 -4.230 1.00 4.52 C ATOM 483 CG PHE A 33 4.155 3.010 -5.269 1.00 15.31 C ATOM 484 CD1 PHE A 33 5.102 3.140 -6.273 1.00 13.24 C ATOM 485 CD2 PHE A 33 3.362 1.874 -5.244 1.00 5.13 C ATOM 486 CE1 PHE A 33 5.254 2.156 -7.232 1.00 3.11 C ATOM 487 CE2 PHE A 33 3.511 0.887 -6.200 1.00 32.23 C ATOM 488 CZ PHE A 33 4.458 1.028 -7.194 1.00 63.12 C ATOM 0 H PHE A 33 1.564 3.999 -5.192 1.00 11.12 H new ATOM 0 HA PHE A 33 3.263 6.090 -3.993 1.00 23.03 H new ATOM 0 HB2 PHE A 33 4.975 4.436 -3.926 1.00 4.52 H new ATOM 0 HB3 PHE A 33 3.520 3.649 -3.346 1.00 4.52 H new ATOM 0 HD1 PHE A 33 5.728 4.020 -6.306 1.00 13.24 H new ATOM 0 HD2 PHE A 33 2.619 1.758 -4.469 1.00 5.13 H new ATOM 0 HE1 PHE A 33 5.994 2.269 -8.010 1.00 3.11 H new ATOM 0 HE2 PHE A 33 2.887 0.006 -6.169 1.00 32.23 H new ATOM 0 HZ PHE A 33 4.576 0.257 -7.941 1.00 63.12 H new ATOM 497 N THR A 34 2.872 5.481 -7.106 1.00 22.44 N ATOM 498 CA THR A 34 3.236 5.878 -8.460 1.00 72.14 C ATOM 499 C THR A 34 2.037 6.455 -9.204 1.00 3.34 C ATOM 500 O THR A 34 2.161 7.444 -9.927 1.00 52.30 O ATOM 501 CB THR A 34 3.800 4.690 -9.262 1.00 10.23 C ATOM 502 OG1 THR A 34 4.044 5.085 -10.616 1.00 52.34 O ATOM 503 CG2 THR A 34 2.834 3.514 -9.238 1.00 44.40 C ATOM 0 H THR A 34 1.980 4.992 -7.036 1.00 22.44 H new ATOM 0 HA THR A 34 4.007 6.643 -8.369 1.00 72.14 H new ATOM 0 HB THR A 34 4.737 4.380 -8.800 1.00 10.23 H new ATOM 0 HG1 THR A 34 4.404 4.325 -11.119 1.00 52.34 H new ATOM 0 HG21 THR A 34 3.253 2.687 -9.811 1.00 44.40 H new ATOM 0 HG22 THR A 34 2.672 3.197 -8.208 1.00 44.40 H new ATOM 0 HG23 THR A 34 1.883 3.815 -9.678 1.00 44.40 H new ATOM 511 N ASP A 35 0.878 5.834 -9.021 1.00 42.04 N ATOM 512 CA ASP A 35 -0.345 6.287 -9.674 1.00 44.22 C ATOM 513 C ASP A 35 -0.181 6.294 -11.191 1.00 72.22 C ATOM 514 O ASP A 35 -0.112 7.353 -11.815 1.00 32.30 O ATOM 515 CB ASP A 35 -0.721 7.687 -9.183 1.00 72.14 C ATOM 516 CG ASP A 35 -1.955 8.230 -9.876 1.00 20.32 C ATOM 517 OD1 ASP A 35 -2.693 7.430 -10.488 1.00 31.53 O ATOM 518 OD2 ASP A 35 -2.183 9.456 -9.807 1.00 45.33 O ATOM 0 H ASP A 35 0.759 5.015 -8.425 1.00 42.04 H new ATOM 0 HA ASP A 35 -1.144 5.592 -9.416 1.00 44.22 H new ATOM 0 HB2 ASP A 35 -0.895 7.657 -8.107 1.00 72.14 H new ATOM 0 HB3 ASP A 35 0.115 8.365 -9.352 1.00 72.14 H new