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= -0.153 X(o=-0.35,f=-0.22) USER MOD Set 1.2: A 31 TYR OH : rot 150:sc= -0.199 USER MOD Set 2.1: A 20 THR OG1 : rot -65:sc= 1.19 USER MOD Set 2.2: A 21 CYS SG : rot -27:sc= 1.07 USER MOD Single : A 22 THR OG1 : rot 169:sc= 1.49 USER MOD Single : A 24 GLN : amide:sc= -0.567 K(o=-0.57,f=-0.049) USER MOD Single : A 25 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0755) 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=-2.7) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 233 N ARG A 17 -4.202 -15.989 -1.352 1.00 64.10 N ATOM 234 CA ARG A 17 -4.874 -16.198 -2.629 1.00 4.00 C ATOM 235 C ARG A 17 -6.016 -15.203 -2.812 1.00 20.42 C ATOM 236 O ARG A 17 -5.982 -14.361 -3.710 1.00 30.14 O ATOM 237 CB ARG A 17 -5.408 -17.627 -2.720 1.00 62.34 C ATOM 238 CG ARG A 17 -4.955 -18.369 -3.967 1.00 72.32 C ATOM 239 CD ARG A 17 -5.233 -17.563 -5.227 1.00 62.31 C ATOM 240 NE ARG A 17 -4.017 -16.966 -5.773 1.00 24.42 N ATOM 241 CZ ARG A 17 -3.949 -16.410 -6.978 1.00 3.15 C ATOM 242 NH1 ARG A 17 -5.021 -16.375 -7.757 1.00 2.34 N ATOM 243 NH2 ARG A 17 -2.806 -15.887 -7.404 1.00 50.14 N ATOM 0 HA ARG A 17 -4.146 -16.039 -3.425 1.00 4.00 H new ATOM 0 HB2 ARG A 17 -5.086 -18.183 -1.840 1.00 62.34 H new ATOM 0 HB3 ARG A 17 -6.497 -17.601 -2.699 1.00 62.34 H new ATOM 0 HG2 ARG A 17 -3.888 -18.582 -3.898 1.00 72.32 H new ATOM 0 HG3 ARG A 17 -5.468 -19.329 -4.027 1.00 72.32 H new ATOM 0 HD2 ARG A 17 -5.689 -18.209 -5.978 1.00 62.31 H new ATOM 0 HD3 ARG A 17 -5.954 -16.777 -5.003 1.00 62.31 H new ATOM 0 HE ARG A 17 -3.174 -16.976 -5.198 1.00 24.42 H new ATOM 0 HH11 ARG A 17 -5.901 -16.775 -7.432 1.00 2.34 H new ATOM 0 HH12 ARG A 17 -4.966 -15.948 -8.681 1.00 2.34 H new ATOM 0 HH21 ARG A 17 -1.980 -15.912 -6.806 1.00 50.14 H new ATOM 0 HH22 ARG A 17 -2.754 -15.460 -8.329 1.00 50.14 H new ATOM 254 N PHE A 18 -7.026 -15.307 -1.955 1.00 1.52 N ATOM 255 CA PHE A 18 -8.180 -14.417 -2.023 1.00 54.21 C ATOM 256 C PHE A 18 -8.925 -14.390 -0.692 1.00 10.15 C ATOM 257 O PHE A 18 -9.147 -15.429 -0.071 1.00 51.21 O ATOM 258 CB PHE A 18 -9.126 -14.860 -3.141 1.00 55.40 C ATOM 259 CG PHE A 18 -8.747 -14.328 -4.493 1.00 73.42 C ATOM 260 CD1 PHE A 18 -8.780 -12.968 -4.752 1.00 15.52 C ATOM 261 CD2 PHE A 18 -8.358 -15.190 -5.507 1.00 31.12 C ATOM 262 CE1 PHE A 18 -8.431 -12.475 -5.995 1.00 53.10 C ATOM 263 CE2 PHE A 18 -8.008 -14.703 -6.752 1.00 31.32 C ATOM 264 CZ PHE A 18 -8.046 -13.345 -6.997 1.00 13.23 C ATOM 0 H PHE A 18 -7.069 -15.998 -1.206 1.00 1.52 H new ATOM 0 HA PHE A 18 -7.820 -13.411 -2.238 1.00 54.21 H new ATOM 0 HB2 PHE A 18 -9.144 -15.949 -3.180 1.00 55.40 H new ATOM 0 HB3 PHE A 18 -10.138 -14.533 -2.901 1.00 55.40 H new ATOM 0 HD1 PHE A 18 -9.082 -12.284 -3.973 1.00 15.52 H new ATOM 0 HD2 PHE A 18 -8.328 -16.254 -5.322 1.00 31.12 H new ATOM 0 HE1 PHE A 18 -8.459 -11.412 -6.183 1.00 53.10 H new ATOM 0 HE2 PHE A 18 -7.705 -15.385 -7.533 1.00 31.32 H new ATOM 0 HZ PHE A 18 -7.775 -12.963 -7.970 1.00 13.23 H new ATOM 273 N GLY A 19 -9.307 -13.193 -0.258 1.00 0.33 N ATOM 274 CA GLY A 19 -10.021 -13.051 0.997 1.00 53.43 C ATOM 275 C GLY A 19 -9.219 -12.298 2.039 1.00 10.33 C ATOM 276 O GLY A 19 -8.361 -12.872 2.710 1.00 42.44 O ATOM 0 H GLY A 19 -9.134 -12.318 -0.754 1.00 0.33 H new ATOM 0 HA2 GLY A 19 -10.961 -12.529 0.819 1.00 53.43 H new ATOM 0 HA3 GLY A 19 -10.273 -14.039 1.382 1.00 53.43 H new ATOM 280 N THR A 20 -9.497 -11.004 2.177 1.00 41.23 N ATOM 281 CA THR A 20 -8.793 -10.170 3.142 1.00 54.13 C ATOM 282 C THR A 20 -7.316 -10.046 2.789 1.00 71.40 C ATOM 283 O THR A 20 -6.512 -9.574 3.593 1.00 20.30 O ATOM 284 CB THR A 20 -8.923 -10.732 4.570 1.00 61.51 C ATOM 285 OG1 THR A 20 -7.858 -11.653 4.832 1.00 31.45 O ATOM 286 CG2 THR A 20 -10.262 -11.430 4.758 1.00 61.41 C ATOM 0 H THR A 20 -10.205 -10.512 1.632 1.00 41.23 H new ATOM 0 HA THR A 20 -9.256 -9.184 3.104 1.00 54.13 H new ATOM 0 HB THR A 20 -8.864 -9.900 5.271 1.00 61.51 H new ATOM 0 HG1 THR A 20 -7.943 -12.429 4.240 1.00 31.45 H new ATOM 0 HG21 THR A 20 -10.330 -11.819 5.774 1.00 61.41 H new ATOM 0 HG22 THR A 20 -11.070 -10.719 4.586 1.00 61.41 H new ATOM 0 HG23 THR A 20 -10.346 -12.253 4.048 1.00 61.41 H new ATOM 294 N CYS A 21 -6.963 -10.474 1.581 1.00 73.12 N ATOM 295 CA CYS A 21 -5.582 -10.412 1.120 1.00 11.21 C ATOM 296 C CYS A 21 -5.441 -11.040 -0.264 1.00 1.33 C ATOM 297 O CYS A 21 -5.749 -12.216 -0.459 1.00 73.31 O ATOM 298 CB CYS A 21 -4.659 -11.123 2.111 1.00 71.51 C ATOM 299 SG CYS A 21 -5.311 -12.711 2.726 1.00 4.43 S ATOM 0 H CYS A 21 -7.616 -10.868 0.903 1.00 73.12 H new ATOM 0 HA CYS A 21 -5.294 -9.363 1.054 1.00 11.21 H new ATOM 0 HB2 CYS A 21 -3.696 -11.299 1.632 1.00 71.51 H new ATOM 0 HB3 CYS A 21 -4.478 -10.464 2.960 1.00 71.51 H new ATOM 0 HG CYS A 21 -6.610 -12.691 2.686 1.00 4.43 H new ATOM 303 N THR A 22 -4.974 -10.246 -1.222 1.00 64.12 N ATOM 304 CA THR A 22 -4.793 -10.723 -2.588 1.00 23.13 C ATOM 305 C THR A 22 -4.191 -9.637 -3.474 1.00 22.42 C ATOM 306 O THR A 22 -3.959 -8.515 -3.026 1.00 10.34 O ATOM 307 CB THR A 22 -6.127 -11.189 -3.202 1.00 22.02 C ATOM 308 OG1 THR A 22 -5.885 -11.871 -4.437 1.00 41.14 O ATOM 309 CG2 THR A 22 -7.055 -10.008 -3.442 1.00 4.52 C ATOM 0 H THR A 22 -4.714 -9.270 -1.078 1.00 64.12 H new ATOM 0 HA THR A 22 -4.109 -11.570 -2.539 1.00 23.13 H new ATOM 0 HB THR A 22 -6.607 -11.870 -2.499 1.00 22.02 H new ATOM 0 HG1 THR A 22 -6.707 -12.316 -4.732 1.00 41.14 H new ATOM 0 HG21 THR A 22 -7.990 -10.362 -3.876 1.00 4.52 H new ATOM 0 HG22 THR A 22 -7.261 -9.509 -2.495 1.00 4.52 H new ATOM 0 HG23 THR A 22 -6.580 -9.306 -4.127 1.00 4.52 H new ATOM 317 N VAL A 23 -3.940 -9.980 -4.734 1.00 34.54 N ATOM 318 CA VAL A 23 -3.367 -9.034 -5.683 1.00 1.10 C ATOM 319 C VAL A 23 -4.155 -7.729 -5.702 1.00 24.12 C ATOM 320 O VAL A 23 -3.595 -6.659 -5.941 1.00 63.20 O ATOM 321 CB VAL A 23 -3.331 -9.620 -7.107 1.00 41.12 C ATOM 322 CG1 VAL A 23 -2.612 -10.960 -7.115 1.00 42.21 C ATOM 323 CG2 VAL A 23 -4.741 -9.759 -7.661 1.00 15.22 C ATOM 0 H VAL A 23 -4.125 -10.906 -5.120 1.00 34.54 H new ATOM 0 HA VAL A 23 -2.347 -8.834 -5.354 1.00 1.10 H new ATOM 0 HB VAL A 23 -2.778 -8.935 -7.750 1.00 41.12 H new ATOM 0 HG11 VAL A 23 -2.597 -11.359 -8.129 1.00 42.21 H new ATOM 0 HG12 VAL A 23 -1.589 -10.826 -6.762 1.00 42.21 H new ATOM 0 HG13 VAL A 23 -3.134 -11.657 -6.459 1.00 42.21 H new ATOM 0 HG21 VAL A 23 -4.697 -10.174 -8.668 1.00 15.22 H new ATOM 0 HG22 VAL A 23 -5.320 -10.423 -7.019 1.00 15.22 H new ATOM 0 HG23 VAL A 23 -5.217 -8.779 -7.693 1.00 15.22 H new ATOM 333 N GLN A 24 -5.456 -7.825 -5.448 1.00 45.23 N ATOM 334 CA GLN A 24 -6.320 -6.651 -5.436 1.00 2.10 C ATOM 335 C GLN A 24 -6.005 -5.756 -4.243 1.00 15.32 C ATOM 336 O GLN A 24 -5.603 -4.604 -4.406 1.00 12.23 O ATOM 337 CB GLN A 24 -7.790 -7.074 -5.399 1.00 21.44 C ATOM 338 CG GLN A 24 -8.428 -7.179 -6.774 1.00 15.43 C ATOM 339 CD GLN A 24 -9.676 -8.040 -6.774 1.00 14.13 C ATOM 340 OE1 GLN A 24 -10.729 -7.626 -7.260 1.00 42.33 O ATOM 341 NE2 GLN A 24 -9.564 -9.245 -6.227 1.00 15.42 N ATOM 0 H GLN A 24 -5.935 -8.703 -5.248 1.00 45.23 H new ATOM 0 HA GLN A 24 -6.135 -6.085 -6.349 1.00 2.10 H new ATOM 0 HB2 GLN A 24 -7.869 -8.038 -4.896 1.00 21.44 H new ATOM 0 HB3 GLN A 24 -8.351 -6.356 -4.801 1.00 21.44 H new ATOM 0 HG2 GLN A 24 -8.680 -6.180 -7.131 1.00 15.43 H new ATOM 0 HG3 GLN A 24 -7.704 -7.595 -7.475 1.00 15.43 H new ATOM 0 HE21 GLN A 24 -8.671 -9.547 -5.836 1.00 15.42 H new ATOM 0 HE22 GLN A 24 -10.370 -9.869 -6.198 1.00 15.42 H new ATOM 348 N LYS A 25 -6.192 -6.292 -3.042 1.00 13.22 N ATOM 349 CA LYS A 25 -5.928 -5.542 -1.818 1.00 44.14 C ATOM 350 C LYS A 25 -4.498 -5.012 -1.804 1.00 44.21 C ATOM 351 O LYS A 25 -4.210 -3.991 -1.177 1.00 73.33 O ATOM 352 CB LYS A 25 -6.167 -6.426 -0.592 1.00 41.44 C ATOM 353 CG LYS A 25 -7.635 -6.585 -0.234 1.00 64.11 C ATOM 354 CD LYS A 25 -8.372 -7.424 -1.264 1.00 14.11 C ATOM 355 CE LYS A 25 -9.779 -7.768 -0.798 1.00 21.52 C ATOM 356 NZ LYS A 25 -10.588 -6.548 -0.528 1.00 0.30 N1+ ATOM 0 H LYS A 25 -6.526 -7.244 -2.889 1.00 13.22 H new ATOM 0 HA LYS A 25 -6.612 -4.694 -1.786 1.00 44.14 H new ATOM 0 HB2 LYS A 25 -5.738 -7.411 -0.775 1.00 41.44 H new ATOM 0 HB3 LYS A 25 -5.638 -6.001 0.261 1.00 41.44 H new ATOM 0 HG2 LYS A 25 -7.723 -7.052 0.747 1.00 64.11 H new ATOM 0 HG3 LYS A 25 -8.102 -5.602 -0.162 1.00 64.11 H new ATOM 0 HD2 LYS A 25 -8.423 -6.882 -2.208 1.00 14.11 H new ATOM 0 HD3 LYS A 25 -7.815 -8.342 -1.453 1.00 14.11 H new ATOM 0 HE2 LYS A 25 -10.275 -8.372 -1.557 1.00 21.52 H new ATOM 0 HE3 LYS A 25 -9.724 -8.375 0.106 1.00 21.52 H new ATOM 0 HZ1 LYS A 25 -11.575 -6.820 -0.345 1.00 0.30 H new ATOM 0 HZ2 LYS A 25 -10.205 -6.054 0.303 1.00 0.30 H new ATOM 0 HZ3 LYS A 25 -10.550 -5.917 -1.354 1.00 0.30 H new ATOM 366 N LEU A 26 -3.606 -5.708 -2.501 1.00 13.45 N ATOM 367 CA LEU A 26 -2.206 -5.305 -2.570 1.00 0.04 C ATOM 368 C LEU A 26 -2.006 -4.204 -3.606 1.00 2.11 C ATOM 369 O LEU A 26 -1.344 -3.201 -3.340 1.00 1.40 O ATOM 370 CB LEU A 26 -1.325 -6.508 -2.911 1.00 32.44 C ATOM 371 CG LEU A 26 0.140 -6.201 -3.226 1.00 14.43 C ATOM 372 CD1 LEU A 26 0.884 -5.801 -1.961 1.00 24.10 C ATOM 373 CD2 LEU A 26 0.807 -7.398 -3.884 1.00 72.52 C ATOM 0 H LEU A 26 -3.828 -6.554 -3.026 1.00 13.45 H new ATOM 0 HA LEU A 26 -1.917 -4.916 -1.594 1.00 0.04 H new ATOM 0 HB2 LEU A 26 -1.357 -7.205 -2.074 1.00 32.44 H new ATOM 0 HB3 LEU A 26 -1.760 -7.020 -3.769 1.00 32.44 H new ATOM 0 HG LEU A 26 0.174 -5.364 -3.924 1.00 14.43 H new ATOM 0 HD11 LEU A 26 1.925 -5.586 -2.204 1.00 24.10 H new ATOM 0 HD12 LEU A 26 0.421 -4.913 -1.532 1.00 24.10 H new ATOM 0 HD13 LEU A 26 0.841 -6.617 -1.240 1.00 24.10 H new ATOM 0 HD21 LEU A 26 1.849 -7.161 -4.101 1.00 72.52 H new ATOM 0 HD22 LEU A 26 0.762 -8.255 -3.211 1.00 72.52 H new ATOM 0 HD23 LEU A 26 0.289 -7.638 -4.812 1.00 72.52 H new ATOM 384 N ALA A 27 -2.585 -4.397 -4.786 1.00 63.54 N ATOM 385 CA ALA A 27 -2.473 -3.419 -5.861 1.00 73.24 C ATOM 386 C ALA A 27 -3.070 -2.078 -5.446 1.00 43.01 C ATOM 387 O ALA A 27 -2.794 -1.048 -6.062 1.00 55.33 O ATOM 388 CB ALA A 27 -3.156 -3.937 -7.118 1.00 42.34 C ATOM 0 H ALA A 27 -3.137 -5.222 -5.022 1.00 63.54 H new ATOM 0 HA ALA A 27 -1.415 -3.266 -6.073 1.00 73.24 H new ATOM 0 HB1 ALA A 27 -3.065 -3.197 -7.913 1.00 42.34 H new ATOM 0 HB2 ALA A 27 -2.683 -4.867 -7.432 1.00 42.34 H new ATOM 0 HB3 ALA A 27 -4.211 -4.119 -6.911 1.00 42.34 H new ATOM 394 N HIS A 28 -3.889 -2.099 -4.399 1.00 43.23 N ATOM 395 CA HIS A 28 -4.525 -0.883 -3.903 1.00 20.22 C ATOM 396 C HIS A 28 -3.485 0.193 -3.611 1.00 2.24 C ATOM 397 O HIS A 28 -3.783 1.386 -3.661 1.00 13.13 O ATOM 398 CB HIS A 28 -5.332 -1.185 -2.641 1.00 15.03 C ATOM 399 CG HIS A 28 -6.744 -1.601 -2.917 1.00 55.05 C ATOM 400 ND1 HIS A 28 -7.679 -1.799 -1.923 1.00 21.22 N ATOM 401 CD2 HIS A 28 -7.380 -1.854 -4.084 1.00 41.54 C ATOM 402 CE1 HIS A 28 -8.828 -2.159 -2.467 1.00 20.01 C ATOM 403 NE2 HIS A 28 -8.673 -2.198 -3.778 1.00 73.24 N ATOM 0 H HIS A 28 -4.128 -2.943 -3.878 1.00 43.23 H new ATOM 0 HA HIS A 28 -5.198 -0.512 -4.676 1.00 20.22 H new ATOM 0 HB2 HIS A 28 -4.832 -1.975 -2.081 1.00 15.03 H new ATOM 0 HB3 HIS A 28 -5.341 -0.300 -2.005 1.00 15.03 H new ATOM 0 HD2 HIS A 28 -6.950 -1.796 -5.073 1.00 41.54 H new ATOM 0 HE1 HIS A 28 -9.738 -2.383 -1.931 1.00 20.01 H new ATOM 0 HE2 HIS A 28 -9.397 -2.444 -4.453 1.00 73.24 H new ATOM 410 N GLN A 29 -2.264 -0.236 -3.308 1.00 10.34 N ATOM 411 CA GLN A 29 -1.182 0.693 -3.006 1.00 2.01 C ATOM 412 C GLN A 29 -0.259 0.862 -4.209 1.00 75.24 C ATOM 413 O GLN A 29 0.473 1.847 -4.308 1.00 63.11 O ATOM 414 CB GLN A 29 -0.380 0.201 -1.800 1.00 74.30 C ATOM 415 CG GLN A 29 0.235 -1.175 -1.997 1.00 43.20 C ATOM 416 CD GLN A 29 1.541 -1.343 -1.246 1.00 52.32 C ATOM 417 OE1 GLN A 29 2.615 -1.040 -1.768 1.00 13.44 O ATOM 418 NE2 GLN A 29 1.457 -1.829 -0.013 1.00 71.12 N ATOM 0 H GLN A 29 -2.000 -1.220 -3.265 1.00 10.34 H new ATOM 0 HA GLN A 29 -1.624 1.661 -2.769 1.00 2.01 H new ATOM 0 HB2 GLN A 29 0.414 0.917 -1.586 1.00 74.30 H new ATOM 0 HB3 GLN A 29 -1.032 0.177 -0.927 1.00 74.30 H new ATOM 0 HG2 GLN A 29 -0.471 -1.936 -1.664 1.00 43.20 H new ATOM 0 HG3 GLN A 29 0.407 -1.343 -3.060 1.00 43.20 H new ATOM 0 HE21 GLN A 29 0.547 -2.067 0.381 1.00 71.12 H new ATOM 0 HE22 GLN A 29 2.303 -1.964 0.541 1.00 71.12 H new ATOM 425 N ILE A 30 -0.299 -0.105 -5.119 1.00 61.53 N ATOM 426 CA ILE A 30 0.533 -0.062 -6.316 1.00 73.11 C ATOM 427 C ILE A 30 0.343 1.249 -7.071 1.00 35.24 C ATOM 428 O ILE A 30 1.276 1.762 -7.688 1.00 23.11 O ATOM 429 CB ILE A 30 0.219 -1.236 -7.262 1.00 34.55 C ATOM 430 CG1 ILE A 30 1.073 -2.453 -6.900 1.00 21.31 C ATOM 431 CG2 ILE A 30 0.454 -0.828 -8.708 1.00 62.22 C ATOM 432 CD1 ILE A 30 1.156 -2.713 -5.412 1.00 72.22 C ATOM 0 H ILE A 30 -0.898 -0.928 -5.051 1.00 61.53 H new ATOM 0 HA ILE A 30 1.568 -0.140 -5.984 1.00 73.11 H new ATOM 0 HB ILE A 30 -0.831 -1.506 -7.147 1.00 34.55 H new ATOM 0 HG12 ILE A 30 0.662 -3.334 -7.392 1.00 21.31 H new ATOM 0 HG13 ILE A 30 2.080 -2.310 -7.292 1.00 21.31 H new ATOM 0 HG21 ILE A 30 0.228 -1.668 -9.364 1.00 62.22 H new ATOM 0 HG22 ILE A 30 -0.193 0.013 -8.959 1.00 62.22 H new ATOM 0 HG23 ILE A 30 1.496 -0.536 -8.839 1.00 62.22 H new ATOM 0 HD11 ILE A 30 1.777 -3.590 -5.230 1.00 72.22 H new ATOM 0 HD12 ILE A 30 1.595 -1.848 -4.915 1.00 72.22 H new ATOM 0 HD13 ILE A 30 0.155 -2.889 -5.017 1.00 72.22 H new ATOM 443 N TYR A 31 -0.870 1.786 -7.015 1.00 15.51 N ATOM 444 CA TYR A 31 -1.183 3.039 -7.694 1.00 61.00 C ATOM 445 C TYR A 31 -1.329 4.180 -6.692 1.00 30.33 C ATOM 446 O TYR A 31 -1.923 5.214 -6.996 1.00 13.22 O ATOM 447 CB TYR A 31 -2.469 2.894 -8.509 1.00 61.12 C ATOM 448 CG TYR A 31 -3.644 2.388 -7.702 1.00 2.34 C ATOM 449 CD1 TYR A 31 -4.373 3.248 -6.888 1.00 21.54 C ATOM 450 CD2 TYR A 31 -4.025 1.053 -7.753 1.00 1.43 C ATOM 451 CE1 TYR A 31 -5.446 2.791 -6.148 1.00 61.34 C ATOM 452 CE2 TYR A 31 -5.097 0.589 -7.018 1.00 75.23 C ATOM 453 CZ TYR A 31 -5.805 1.461 -6.217 1.00 32.35 C ATOM 454 OH TYR A 31 -6.874 1.001 -5.482 1.00 23.50 O ATOM 0 H TYR A 31 -1.653 1.374 -6.507 1.00 15.51 H new ATOM 0 HA TYR A 31 -0.358 3.274 -8.367 1.00 61.00 H new ATOM 0 HB2 TYR A 31 -2.726 3.861 -8.942 1.00 61.12 H new ATOM 0 HB3 TYR A 31 -2.288 2.211 -9.339 1.00 61.12 H new ATOM 0 HD1 TYR A 31 -4.096 4.290 -6.834 1.00 21.54 H new ATOM 0 HD2 TYR A 31 -3.473 0.367 -8.378 1.00 1.43 H new ATOM 0 HE1 TYR A 31 -6.001 3.471 -5.519 1.00 61.34 H new ATOM 0 HE2 TYR A 31 -5.380 -0.452 -7.070 1.00 75.23 H new ATOM 0 HH TYR A 31 -7.295 0.250 -5.951 1.00 23.50 H new ATOM 463 N GLN A 32 -0.781 3.984 -5.497 1.00 70.34 N ATOM 464 CA GLN A 32 -0.850 4.996 -4.450 1.00 44.25 C ATOM 465 C GLN A 32 0.466 5.760 -4.344 1.00 64.34 C ATOM 466 O GLN A 32 0.486 6.934 -3.975 1.00 25.41 O ATOM 467 CB GLN A 32 -1.186 4.348 -3.106 1.00 43.32 C ATOM 468 CG GLN A 32 -2.676 4.135 -2.889 1.00 43.32 C ATOM 469 CD GLN A 32 -2.977 3.390 -1.604 1.00 13.12 C ATOM 470 OE1 GLN A 32 -2.073 3.059 -0.837 1.00 43.21 O ATOM 471 NE2 GLN A 32 -4.256 3.124 -1.360 1.00 44.02 N ATOM 0 H GLN A 32 -0.285 3.134 -5.230 1.00 70.34 H new ATOM 0 HA GLN A 32 -1.639 5.701 -4.713 1.00 44.25 H new ATOM 0 HB2 GLN A 32 -0.676 3.387 -3.038 1.00 43.32 H new ATOM 0 HB3 GLN A 32 -0.796 4.973 -2.303 1.00 43.32 H new ATOM 0 HG2 GLN A 32 -3.179 5.102 -2.870 1.00 43.32 H new ATOM 0 HG3 GLN A 32 -3.086 3.579 -3.732 1.00 43.32 H new ATOM 0 HE21 GLN A 32 -4.973 3.417 -2.023 1.00 44.02 H new ATOM 0 HE22 GLN A 32 -4.520 2.627 -0.509 1.00 44.02 H new ATOM 478 N PHE A 33 1.564 5.086 -4.670 1.00 2.20 N ATOM 479 CA PHE A 33 2.885 5.701 -4.611 1.00 71.03 C ATOM 480 C PHE A 33 3.253 6.328 -5.952 1.00 4.23 C ATOM 481 O PHE A 33 4.164 7.153 -6.036 1.00 20.24 O ATOM 482 CB PHE A 33 3.937 4.662 -4.214 1.00 42.24 C ATOM 483 CG PHE A 33 4.254 3.682 -5.308 1.00 55.10 C ATOM 484 CD1 PHE A 33 5.230 3.966 -6.248 1.00 45.44 C ATOM 485 CD2 PHE A 33 3.575 2.478 -5.394 1.00 62.43 C ATOM 486 CE1 PHE A 33 5.523 3.066 -7.256 1.00 51.21 C ATOM 487 CE2 PHE A 33 3.864 1.573 -6.399 1.00 4.04 C ATOM 488 CZ PHE A 33 4.840 1.868 -7.331 1.00 31.40 C ATOM 0 H PHE A 33 1.565 4.114 -4.978 1.00 2.20 H new ATOM 0 HA PHE A 33 2.859 6.488 -3.857 1.00 71.03 H new ATOM 0 HB2 PHE A 33 4.852 5.177 -3.922 1.00 42.24 H new ATOM 0 HB3 PHE A 33 3.585 4.116 -3.339 1.00 42.24 H new ATOM 0 HD1 PHE A 33 5.768 4.901 -6.193 1.00 45.44 H new ATOM 0 HD2 PHE A 33 2.811 2.243 -4.668 1.00 62.43 H new ATOM 0 HE1 PHE A 33 6.286 3.300 -7.984 1.00 51.21 H new ATOM 0 HE2 PHE A 33 3.328 0.637 -6.455 1.00 4.04 H new ATOM 0 HZ PHE A 33 5.068 1.163 -8.117 1.00 31.40 H new ATOM 497 N THR A 34 2.540 5.931 -7.000 1.00 41.43 N ATOM 498 CA THR A 34 2.792 6.452 -8.338 1.00 52.22 C ATOM 499 C THR A 34 1.572 7.190 -8.880 1.00 22.30 C ATOM 500 O THR A 34 1.700 8.236 -9.516 1.00 64.42 O ATOM 501 CB THR A 34 3.174 5.326 -9.317 1.00 50.42 C ATOM 502 OG1 THR A 34 3.143 5.815 -10.662 1.00 62.14 O ATOM 503 CG2 THR A 34 2.225 4.145 -9.180 1.00 73.42 C ATOM 0 H THR A 34 1.783 5.250 -6.949 1.00 41.43 H new ATOM 0 HA THR A 34 3.626 7.148 -8.254 1.00 52.22 H new ATOM 0 HB THR A 34 4.183 4.991 -9.075 1.00 50.42 H new ATOM 0 HG1 THR A 34 3.389 5.094 -11.278 1.00 62.14 H new ATOM 0 HG21 THR A 34 2.515 3.362 -9.881 1.00 73.42 H new ATOM 0 HG22 THR A 34 2.272 3.756 -8.163 1.00 73.42 H new ATOM 0 HG23 THR A 34 1.207 4.469 -9.398 1.00 73.42 H new ATOM 511 N ASP A 35 0.391 6.637 -8.624 1.00 4.42 N ATOM 512 CA ASP A 35 -0.851 7.244 -9.085 1.00 14.04 C ATOM 513 C ASP A 35 -0.848 7.407 -10.602 1.00 32.14 C ATOM 514 O ASP A 35 -0.964 8.519 -11.118 1.00 73.32 O ATOM 515 CB ASP A 35 -1.060 8.603 -8.414 1.00 1.35 C ATOM 516 CG ASP A 35 -2.368 9.255 -8.819 1.00 65.20 C ATOM 517 OD1 ASP A 35 -3.428 8.618 -8.641 1.00 51.45 O ATOM 518 OD2 ASP A 35 -2.331 10.400 -9.314 1.00 11.23 O ATOM 0 H ASP A 35 0.269 5.770 -8.100 1.00 4.42 H new ATOM 0 HA ASP A 35 -1.672 6.582 -8.811 1.00 14.04 H new ATOM 0 HB2 ASP A 35 -1.040 8.477 -7.331 1.00 1.35 H new ATOM 0 HB3 ASP A 35 -0.233 9.264 -8.673 1.00 1.35 H new