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= -0.0921 X(o=-0.23,f=-0.14) USER MOD Set 1.2: A 31 TYR OH : rot 165:sc= -0.143 USER MOD Set 2.1: A 20 THR OG1 : rot -65:sc= 1.2 USER MOD Set 2.2: A 21 CYS SG : rot -20:sc= 1.17 USER MOD Single : A 22 THR OG1 : rot 126:sc= 1.17 USER MOD Single : A 24 GLN : amide:sc= -0.307 X(o=-0.31,f=-0.035) 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= -0.116 X(o=-0.12,f=-0.017) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 233 N ARG A 17 -4.342 -16.457 -1.788 1.00 1.31 N ATOM 234 CA ARG A 17 -4.636 -16.066 -3.161 1.00 0.41 C ATOM 235 C ARG A 17 -5.848 -15.138 -3.215 1.00 64.41 C ATOM 236 O ARG A 17 -5.959 -14.298 -4.108 1.00 12.44 O ATOM 237 CB ARG A 17 -4.891 -17.304 -4.024 1.00 24.02 C ATOM 238 CG ARG A 17 -4.779 -17.040 -5.516 1.00 5.24 C ATOM 239 CD ARG A 17 -3.390 -16.549 -5.892 1.00 43.02 C ATOM 240 NE ARG A 17 -2.849 -17.265 -7.044 1.00 23.12 N ATOM 241 CZ ARG A 17 -3.236 -17.044 -8.296 1.00 3.33 C ATOM 242 NH1 ARG A 17 -4.160 -16.129 -8.555 1.00 32.12 N ATOM 243 NH2 ARG A 17 -2.696 -17.736 -9.291 1.00 0.04 N ATOM 0 HA ARG A 17 -3.771 -15.530 -3.552 1.00 0.41 H new ATOM 0 HB2 ARG A 17 -4.180 -18.082 -3.747 1.00 24.02 H new ATOM 0 HB3 ARG A 17 -5.887 -17.690 -3.806 1.00 24.02 H new ATOM 0 HG2 ARG A 17 -5.004 -17.954 -6.066 1.00 5.24 H new ATOM 0 HG3 ARG A 17 -5.521 -16.298 -5.812 1.00 5.24 H new ATOM 0 HD2 ARG A 17 -3.430 -15.483 -6.114 1.00 43.02 H new ATOM 0 HD3 ARG A 17 -2.720 -16.672 -5.041 1.00 43.02 H new ATOM 0 HE ARG A 17 -2.135 -17.974 -6.879 1.00 23.12 H new ATOM 0 HH11 ARG A 17 -4.575 -15.593 -7.793 1.00 32.12 H new ATOM 0 HH12 ARG A 17 -4.456 -15.961 -9.517 1.00 32.12 H new ATOM 0 HH21 ARG A 17 -1.983 -18.439 -9.095 1.00 0.04 H new ATOM 0 HH22 ARG A 17 -2.994 -17.565 -10.251 1.00 0.04 H new ATOM 254 N PHE A 18 -6.751 -15.297 -2.254 1.00 24.03 N ATOM 255 CA PHE A 18 -7.954 -14.476 -2.192 1.00 72.13 C ATOM 256 C PHE A 18 -8.625 -14.596 -0.826 1.00 53.22 C ATOM 257 O PHE A 18 -9.216 -15.624 -0.501 1.00 73.52 O ATOM 258 CB PHE A 18 -8.935 -14.886 -3.292 1.00 63.23 C ATOM 259 CG PHE A 18 -8.796 -14.078 -4.551 1.00 52.51 C ATOM 260 CD1 PHE A 18 -9.146 -12.738 -4.570 1.00 3.33 C ATOM 261 CD2 PHE A 18 -8.316 -14.658 -5.714 1.00 74.40 C ATOM 262 CE1 PHE A 18 -9.020 -11.991 -5.727 1.00 14.43 C ATOM 263 CE2 PHE A 18 -8.189 -13.917 -6.874 1.00 4.31 C ATOM 264 CZ PHE A 18 -8.541 -12.582 -6.880 1.00 5.54 C ATOM 0 H PHE A 18 -6.673 -15.987 -1.507 1.00 24.03 H new ATOM 0 HA PHE A 18 -7.662 -13.437 -2.344 1.00 72.13 H new ATOM 0 HB2 PHE A 18 -8.785 -15.940 -3.528 1.00 63.23 H new ATOM 0 HB3 PHE A 18 -9.953 -14.785 -2.916 1.00 63.23 H new ATOM 0 HD1 PHE A 18 -9.521 -12.271 -3.671 1.00 3.33 H new ATOM 0 HD2 PHE A 18 -8.038 -15.702 -5.714 1.00 74.40 H new ATOM 0 HE1 PHE A 18 -9.296 -10.947 -5.729 1.00 14.43 H new ATOM 0 HE2 PHE A 18 -7.815 -14.382 -7.774 1.00 4.31 H new ATOM 0 HZ PHE A 18 -8.442 -12.001 -7.785 1.00 5.54 H new ATOM 273 N GLY A 19 -8.529 -13.534 -0.031 1.00 22.31 N ATOM 274 CA GLY A 19 -9.130 -13.541 1.290 1.00 45.20 C ATOM 275 C GLY A 19 -8.390 -12.649 2.267 1.00 22.12 C ATOM 276 O GLY A 19 -7.422 -13.075 2.899 1.00 22.22 O ATOM 0 H GLY A 19 -8.046 -12.670 -0.278 1.00 22.31 H new ATOM 0 HA2 GLY A 19 -10.167 -13.213 1.216 1.00 45.20 H new ATOM 0 HA3 GLY A 19 -9.145 -14.561 1.674 1.00 45.20 H new ATOM 280 N THR A 20 -8.843 -11.405 2.393 1.00 72.42 N ATOM 281 CA THR A 20 -8.217 -10.451 3.297 1.00 4.25 C ATOM 282 C THR A 20 -6.789 -10.137 2.864 1.00 71.41 C ATOM 283 O THR A 20 -6.023 -9.524 3.608 1.00 31.33 O ATOM 284 CB THR A 20 -8.198 -10.977 4.745 1.00 23.10 C ATOM 285 OG1 THR A 20 -6.975 -11.679 4.995 1.00 64.04 O ATOM 286 CG2 THR A 20 -9.379 -11.901 5.000 1.00 13.51 C ATOM 0 H THR A 20 -9.643 -11.036 1.879 1.00 72.42 H new ATOM 0 HA THR A 20 -8.814 -9.540 3.257 1.00 4.25 H new ATOM 0 HB THR A 20 -8.272 -10.124 5.419 1.00 23.10 H new ATOM 0 HG1 THR A 20 -6.938 -12.481 4.434 1.00 64.04 H new ATOM 0 HG21 THR A 20 -9.345 -12.260 6.029 1.00 13.51 H new ATOM 0 HG22 THR A 20 -10.309 -11.356 4.837 1.00 13.51 H new ATOM 0 HG23 THR A 20 -9.331 -12.750 4.318 1.00 13.51 H new ATOM 294 N CYS A 21 -6.437 -10.560 1.655 1.00 62.53 N ATOM 295 CA CYS A 21 -5.101 -10.326 1.121 1.00 42.25 C ATOM 296 C CYS A 21 -4.945 -10.964 -0.257 1.00 13.34 C ATOM 297 O CYS A 21 -4.875 -12.187 -0.383 1.00 53.25 O ATOM 298 CB CYS A 21 -4.042 -10.882 2.075 1.00 54.32 C ATOM 299 SG CYS A 21 -4.419 -12.544 2.716 1.00 33.43 S ATOM 0 H CYS A 21 -7.059 -11.067 1.026 1.00 62.53 H new ATOM 0 HA CYS A 21 -4.961 -9.250 1.021 1.00 42.25 H new ATOM 0 HB2 CYS A 21 -3.083 -10.912 1.558 1.00 54.32 H new ATOM 0 HB3 CYS A 21 -3.930 -10.197 2.915 1.00 54.32 H new ATOM 0 HG CYS A 21 -5.692 -12.778 2.593 1.00 33.43 H new ATOM 303 N THR A 22 -4.891 -10.127 -1.288 1.00 11.53 N ATOM 304 CA THR A 22 -4.745 -10.608 -2.656 1.00 44.31 C ATOM 305 C THR A 22 -4.180 -9.521 -3.564 1.00 11.45 C ATOM 306 O THR A 22 -3.952 -8.391 -3.129 1.00 31.21 O ATOM 307 CB THR A 22 -6.091 -11.091 -3.228 1.00 62.35 C ATOM 308 OG1 THR A 22 -5.881 -11.752 -4.482 1.00 4.34 O ATOM 309 CG2 THR A 22 -7.049 -9.925 -3.418 1.00 44.20 C ATOM 0 H THR A 22 -4.946 -9.112 -1.201 1.00 11.53 H new ATOM 0 HA THR A 22 -4.050 -11.447 -2.624 1.00 44.31 H new ATOM 0 HB THR A 22 -6.532 -11.790 -2.518 1.00 62.35 H new ATOM 0 HG1 THR A 22 -6.285 -12.644 -4.453 1.00 4.34 H new ATOM 0 HG21 THR A 22 -7.992 -10.291 -3.823 1.00 44.20 H new ATOM 0 HG22 THR A 22 -7.229 -9.442 -2.458 1.00 44.20 H new ATOM 0 HG23 THR A 22 -6.613 -9.205 -4.110 1.00 44.20 H new ATOM 317 N VAL A 23 -3.958 -9.867 -4.828 1.00 21.05 N ATOM 318 CA VAL A 23 -3.422 -8.920 -5.797 1.00 74.13 C ATOM 319 C VAL A 23 -4.215 -7.617 -5.789 1.00 30.31 C ATOM 320 O VAL A 23 -3.666 -6.545 -6.041 1.00 33.31 O ATOM 321 CB VAL A 23 -3.435 -9.507 -7.221 1.00 74.35 C ATOM 322 CG1 VAL A 23 -2.677 -10.825 -7.262 1.00 40.03 C ATOM 323 CG2 VAL A 23 -4.864 -9.690 -7.709 1.00 42.42 C ATOM 0 H VAL A 23 -4.141 -10.797 -5.205 1.00 21.05 H new ATOM 0 HA VAL A 23 -2.392 -8.717 -5.505 1.00 74.13 H new ATOM 0 HB VAL A 23 -2.934 -8.806 -7.889 1.00 74.35 H new ATOM 0 HG11 VAL A 23 -2.697 -11.225 -8.276 1.00 40.03 H new ATOM 0 HG12 VAL A 23 -1.644 -10.660 -6.957 1.00 40.03 H new ATOM 0 HG13 VAL A 23 -3.147 -11.536 -6.582 1.00 40.03 H new ATOM 0 HG21 VAL A 23 -4.854 -10.106 -8.717 1.00 42.42 H new ATOM 0 HG22 VAL A 23 -5.392 -10.370 -7.041 1.00 42.42 H new ATOM 0 HG23 VAL A 23 -5.371 -8.725 -7.719 1.00 42.42 H new ATOM 333 N GLN A 24 -5.507 -7.720 -5.499 1.00 30.22 N ATOM 334 CA GLN A 24 -6.376 -6.549 -5.457 1.00 70.23 C ATOM 335 C GLN A 24 -6.049 -5.670 -4.254 1.00 74.12 C ATOM 336 O GLN A 24 -5.618 -4.527 -4.405 1.00 74.25 O ATOM 337 CB GLN A 24 -7.843 -6.978 -5.409 1.00 4.25 C ATOM 338 CG GLN A 24 -8.602 -6.702 -6.697 1.00 23.12 C ATOM 339 CD GLN A 24 -9.492 -7.857 -7.108 1.00 31.14 C ATOM 340 OE1 GLN A 24 -10.691 -7.683 -7.331 1.00 10.23 O ATOM 341 NE2 GLN A 24 -8.911 -9.047 -7.210 1.00 43.01 N ATOM 0 H GLN A 24 -5.976 -8.601 -5.290 1.00 30.22 H new ATOM 0 HA GLN A 24 -6.205 -5.968 -6.363 1.00 70.23 H new ATOM 0 HB2 GLN A 24 -7.894 -8.044 -5.189 1.00 4.25 H new ATOM 0 HB3 GLN A 24 -8.338 -6.459 -4.588 1.00 4.25 H new ATOM 0 HG2 GLN A 24 -9.210 -5.806 -6.571 1.00 23.12 H new ATOM 0 HG3 GLN A 24 -7.891 -6.494 -7.496 1.00 23.12 H new ATOM 0 HE21 GLN A 24 -7.915 -9.146 -7.016 1.00 43.01 H new ATOM 0 HE22 GLN A 24 -9.461 -9.862 -7.482 1.00 43.01 H new ATOM 348 N LYS A 25 -6.258 -6.212 -3.059 1.00 22.33 N ATOM 349 CA LYS A 25 -5.985 -5.479 -1.828 1.00 73.34 C ATOM 350 C LYS A 25 -4.557 -4.943 -1.820 1.00 22.34 C ATOM 351 O LYS A 25 -4.269 -3.924 -1.192 1.00 3.45 O ATOM 352 CB LYS A 25 -6.210 -6.381 -0.612 1.00 54.24 C ATOM 353 CG LYS A 25 -7.658 -6.437 -0.158 1.00 14.44 C ATOM 354 CD LYS A 25 -8.572 -6.938 -1.262 1.00 72.24 C ATOM 355 CE LYS A 25 -9.928 -7.360 -0.717 1.00 60.53 C ATOM 356 NZ LYS A 25 -10.795 -6.187 -0.419 1.00 24.21 N1+ ATOM 0 H LYS A 25 -6.616 -7.157 -2.917 1.00 22.33 H new ATOM 0 HA LYS A 25 -6.672 -4.634 -1.777 1.00 73.34 H new ATOM 0 HB2 LYS A 25 -5.873 -7.390 -0.851 1.00 54.24 H new ATOM 0 HB3 LYS A 25 -5.592 -6.026 0.213 1.00 54.24 H new ATOM 0 HG2 LYS A 25 -7.743 -7.091 0.710 1.00 14.44 H new ATOM 0 HG3 LYS A 25 -7.979 -5.445 0.158 1.00 14.44 H new ATOM 0 HD2 LYS A 25 -8.707 -6.154 -2.008 1.00 72.24 H new ATOM 0 HD3 LYS A 25 -8.104 -7.782 -1.768 1.00 72.24 H new ATOM 0 HE2 LYS A 25 -10.426 -8.005 -1.441 1.00 60.53 H new ATOM 0 HE3 LYS A 25 -9.788 -7.948 0.190 1.00 60.53 H new ATOM 0 HZ1 LYS A 25 -11.710 -6.516 -0.050 1.00 24.21 H new ATOM 0 HZ2 LYS A 25 -10.332 -5.584 0.291 1.00 24.21 H new ATOM 0 HZ3 LYS A 25 -10.950 -5.640 -1.290 1.00 24.21 H new ATOM 366 N LEU A 26 -3.665 -5.637 -2.520 1.00 11.51 N ATOM 367 CA LEU A 26 -2.266 -5.229 -2.594 1.00 13.43 C ATOM 368 C LEU A 26 -2.070 -4.145 -3.649 1.00 31.13 C ATOM 369 O LEU A 26 -1.332 -3.184 -3.435 1.00 11.03 O ATOM 370 CB LEU A 26 -1.380 -6.434 -2.913 1.00 31.22 C ATOM 371 CG LEU A 26 0.095 -6.132 -3.180 1.00 54.31 C ATOM 372 CD1 LEU A 26 0.799 -5.730 -1.893 1.00 34.12 C ATOM 373 CD2 LEU A 26 0.780 -7.334 -3.812 1.00 42.03 C ATOM 0 H LEU A 26 -3.886 -6.484 -3.044 1.00 11.51 H new ATOM 0 HA LEU A 26 -1.980 -4.822 -1.624 1.00 13.43 H new ATOM 0 HB2 LEU A 26 -1.442 -7.135 -2.081 1.00 31.22 H new ATOM 0 HB3 LEU A 26 -1.790 -6.940 -3.787 1.00 31.22 H new ATOM 0 HG LEU A 26 0.154 -5.297 -3.878 1.00 54.31 H new ATOM 0 HD11 LEU A 26 1.848 -5.519 -2.103 1.00 34.12 H new ATOM 0 HD12 LEU A 26 0.325 -4.839 -1.482 1.00 34.12 H new ATOM 0 HD13 LEU A 26 0.730 -6.544 -1.171 1.00 34.12 H new ATOM 0 HD21 LEU A 26 1.829 -7.101 -3.995 1.00 42.03 H new ATOM 0 HD22 LEU A 26 0.710 -8.188 -3.138 1.00 42.03 H new ATOM 0 HD23 LEU A 26 0.292 -7.576 -4.756 1.00 42.03 H new ATOM 384 N ALA A 27 -2.736 -4.307 -4.787 1.00 33.54 N ATOM 385 CA ALA A 27 -2.638 -3.341 -5.874 1.00 24.53 C ATOM 386 C ALA A 27 -3.186 -1.982 -5.452 1.00 1.05 C ATOM 387 O ALA A 27 -2.936 -0.970 -6.107 1.00 53.34 O ATOM 388 CB ALA A 27 -3.377 -3.851 -7.102 1.00 40.53 C ATOM 0 H ALA A 27 -3.350 -5.099 -4.980 1.00 33.54 H new ATOM 0 HA ALA A 27 -1.584 -3.218 -6.123 1.00 24.53 H new ATOM 0 HB1 ALA A 27 -3.295 -3.119 -7.906 1.00 40.53 H new ATOM 0 HB2 ALA A 27 -2.938 -4.795 -7.425 1.00 40.53 H new ATOM 0 HB3 ALA A 27 -4.428 -4.005 -6.857 1.00 40.53 H new ATOM 394 N HIS A 28 -3.933 -1.966 -4.352 1.00 31.12 N ATOM 395 CA HIS A 28 -4.517 -0.730 -3.842 1.00 24.22 C ATOM 396 C HIS A 28 -3.438 0.322 -3.604 1.00 52.35 C ATOM 397 O HIS A 28 -3.710 1.522 -3.640 1.00 73.11 O ATOM 398 CB HIS A 28 -5.279 -0.999 -2.544 1.00 20.40 C ATOM 399 CG HIS A 28 -6.762 -1.090 -2.728 1.00 53.22 C ATOM 400 ND1 HIS A 28 -7.633 -0.103 -2.319 1.00 53.42 N ATOM 401 CD2 HIS A 28 -7.527 -2.059 -3.283 1.00 13.34 C ATOM 402 CE1 HIS A 28 -8.871 -0.461 -2.613 1.00 4.23 C ATOM 403 NE2 HIS A 28 -8.834 -1.644 -3.198 1.00 71.43 N ATOM 0 H HIS A 28 -4.148 -2.794 -3.797 1.00 31.12 H new ATOM 0 HA HIS A 28 -5.212 -0.349 -4.590 1.00 24.22 H new ATOM 0 HB2 HIS A 28 -4.918 -1.930 -2.107 1.00 20.40 H new ATOM 0 HB3 HIS A 28 -5.058 -0.205 -1.831 1.00 20.40 H new ATOM 0 HD2 HIS A 28 -7.176 -2.986 -3.713 1.00 13.34 H new ATOM 0 HE1 HIS A 28 -9.761 0.116 -2.409 1.00 4.23 H new ATOM 0 HE2 HIS A 28 -9.644 -2.165 -3.533 1.00 71.43 H new ATOM 410 N GLN A 29 -2.215 -0.136 -3.361 1.00 60.41 N ATOM 411 CA GLN A 29 -1.096 0.766 -3.116 1.00 1.10 C ATOM 412 C GLN A 29 -0.236 0.920 -4.366 1.00 31.23 C ATOM 413 O GLN A 29 0.517 1.885 -4.498 1.00 1.22 O ATOM 414 CB GLN A 29 -0.242 0.251 -1.956 1.00 51.31 C ATOM 415 CG GLN A 29 0.305 -1.150 -2.178 1.00 42.31 C ATOM 416 CD GLN A 29 1.633 -1.374 -1.482 1.00 32.52 C ATOM 417 OE1 GLN A 29 2.693 -1.314 -2.105 1.00 75.54 O ATOM 418 NE2 GLN A 29 1.582 -1.637 -0.181 1.00 32.31 N ATOM 0 H GLN A 29 -1.973 -1.126 -3.328 1.00 60.41 H new ATOM 0 HA GLN A 29 -1.502 1.743 -2.854 1.00 1.10 H new ATOM 0 HB2 GLN A 29 0.591 0.936 -1.797 1.00 51.31 H new ATOM 0 HB3 GLN A 29 -0.840 0.258 -1.045 1.00 51.31 H new ATOM 0 HG2 GLN A 29 -0.419 -1.880 -1.816 1.00 42.31 H new ATOM 0 HG3 GLN A 29 0.425 -1.324 -3.247 1.00 42.31 H new ATOM 0 HE21 GLN A 29 0.681 -1.677 0.296 1.00 32.31 H new ATOM 0 HE22 GLN A 29 2.443 -1.799 0.341 1.00 32.31 H new ATOM 425 N ILE A 30 -0.353 -0.037 -5.280 1.00 15.33 N ATOM 426 CA ILE A 30 0.411 -0.006 -6.520 1.00 63.31 C ATOM 427 C ILE A 30 0.203 1.309 -7.263 1.00 71.44 C ATOM 428 O ILE A 30 1.115 1.815 -7.916 1.00 41.34 O ATOM 429 CB ILE A 30 0.027 -1.174 -7.448 1.00 65.13 C ATOM 430 CG1 ILE A 30 0.876 -2.407 -7.130 1.00 54.21 C ATOM 431 CG2 ILE A 30 0.195 -0.770 -8.905 1.00 64.41 C ATOM 432 CD1 ILE A 30 1.035 -2.666 -5.649 1.00 11.33 C ATOM 0 H ILE A 30 -0.970 -0.844 -5.185 1.00 15.33 H new ATOM 0 HA ILE A 30 1.461 -0.102 -6.245 1.00 63.31 H new ATOM 0 HB ILE A 30 -1.020 -1.424 -7.279 1.00 65.13 H new ATOM 0 HG12 ILE A 30 0.422 -3.281 -7.597 1.00 54.21 H new ATOM 0 HG13 ILE A 30 1.863 -2.284 -7.577 1.00 54.21 H new ATOM 0 HG21 ILE A 30 -0.080 -1.606 -9.548 1.00 64.41 H new ATOM 0 HG22 ILE A 30 -0.448 0.083 -9.123 1.00 64.41 H new ATOM 0 HG23 ILE A 30 1.234 -0.497 -9.089 1.00 64.41 H new ATOM 0 HD11 ILE A 30 1.648 -3.555 -5.499 1.00 11.33 H new ATOM 0 HD12 ILE A 30 1.517 -1.809 -5.179 1.00 11.33 H new ATOM 0 HD13 ILE A 30 0.054 -2.822 -5.199 1.00 11.33 H new ATOM 443 N TYR A 31 -1.002 1.856 -7.157 1.00 44.15 N ATOM 444 CA TYR A 31 -1.331 3.113 -7.820 1.00 30.13 C ATOM 445 C TYR A 31 -1.409 4.256 -6.812 1.00 55.45 C ATOM 446 O TYR A 31 -1.961 5.317 -7.103 1.00 44.14 O ATOM 447 CB TYR A 31 -2.659 2.986 -8.569 1.00 45.34 C ATOM 448 CG TYR A 31 -3.799 2.504 -7.702 1.00 14.11 C ATOM 449 CD1 TYR A 31 -4.476 3.379 -6.860 1.00 30.11 C ATOM 450 CD2 TYR A 31 -4.201 1.174 -7.725 1.00 11.04 C ATOM 451 CE1 TYR A 31 -5.518 2.942 -6.066 1.00 52.12 C ATOM 452 CE2 TYR A 31 -5.244 0.729 -6.935 1.00 62.15 C ATOM 453 CZ TYR A 31 -5.899 1.617 -6.107 1.00 71.40 C ATOM 454 OH TYR A 31 -6.938 1.178 -5.318 1.00 45.52 O ATOM 0 H TYR A 31 -1.767 1.450 -6.619 1.00 44.15 H new ATOM 0 HA TYR A 31 -0.539 3.337 -8.534 1.00 30.13 H new ATOM 0 HB2 TYR A 31 -2.921 3.955 -8.994 1.00 45.34 H new ATOM 0 HB3 TYR A 31 -2.531 2.296 -9.403 1.00 45.34 H new ATOM 0 HD1 TYR A 31 -4.182 4.418 -6.826 1.00 30.11 H new ATOM 0 HD2 TYR A 31 -3.690 0.476 -8.371 1.00 11.04 H new ATOM 0 HE1 TYR A 31 -6.032 3.634 -5.416 1.00 52.12 H new ATOM 0 HE2 TYR A 31 -5.545 -0.308 -6.966 1.00 62.15 H new ATOM 0 HH TYR A 31 -7.238 0.299 -5.631 1.00 45.52 H new ATOM 463 N GLN A 32 -0.853 4.029 -5.626 1.00 54.45 N ATOM 464 CA GLN A 32 -0.861 5.040 -4.575 1.00 1.14 C ATOM 465 C GLN A 32 0.456 5.809 -4.550 1.00 44.02 C ATOM 466 O GLN A 32 0.492 6.986 -4.191 1.00 64.34 O ATOM 467 CB GLN A 32 -1.109 4.388 -3.214 1.00 11.14 C ATOM 468 CG GLN A 32 -2.575 4.094 -2.939 1.00 33.24 C ATOM 469 CD GLN A 32 -3.303 5.275 -2.327 1.00 41.13 C ATOM 470 OE1 GLN A 32 -4.298 5.755 -2.871 1.00 3.33 O ATOM 471 NE2 GLN A 32 -2.808 5.751 -1.190 1.00 14.04 N ATOM 0 H GLN A 32 -0.392 3.156 -5.369 1.00 54.45 H new ATOM 0 HA GLN A 32 -1.667 5.742 -4.787 1.00 1.14 H new ATOM 0 HB2 GLN A 32 -0.544 3.458 -3.157 1.00 11.14 H new ATOM 0 HB3 GLN A 32 -0.725 5.042 -2.431 1.00 11.14 H new ATOM 0 HG2 GLN A 32 -3.066 3.813 -3.871 1.00 33.24 H new ATOM 0 HG3 GLN A 32 -2.650 3.238 -2.268 1.00 33.24 H new ATOM 0 HE21 GLN A 32 -1.981 5.322 -0.775 1.00 14.04 H new ATOM 0 HE22 GLN A 32 -3.255 6.546 -0.732 1.00 14.04 H new ATOM 478 N PHE A 33 1.535 5.136 -4.934 1.00 5.20 N ATOM 479 CA PHE A 33 2.856 5.756 -4.956 1.00 12.44 C ATOM 480 C PHE A 33 3.144 6.375 -6.320 1.00 1.44 C ATOM 481 O PHE A 33 4.093 7.145 -6.479 1.00 31.44 O ATOM 482 CB PHE A 33 3.932 4.725 -4.612 1.00 72.22 C ATOM 483 CG PHE A 33 4.183 3.731 -5.710 1.00 12.44 C ATOM 484 CD1 PHE A 33 5.077 4.016 -6.729 1.00 34.31 C ATOM 485 CD2 PHE A 33 3.523 2.512 -5.722 1.00 44.42 C ATOM 486 CE1 PHE A 33 5.308 3.103 -7.741 1.00 70.05 C ATOM 487 CE2 PHE A 33 3.750 1.596 -6.731 1.00 64.02 C ATOM 488 CZ PHE A 33 4.645 1.891 -7.741 1.00 41.23 C ATOM 0 H PHE A 33 1.522 4.161 -5.234 1.00 5.20 H new ATOM 0 HA PHE A 33 2.871 6.549 -4.208 1.00 12.44 H new ATOM 0 HB2 PHE A 33 4.862 5.245 -4.384 1.00 72.22 H new ATOM 0 HB3 PHE A 33 3.636 4.190 -3.709 1.00 72.22 H new ATOM 0 HD1 PHE A 33 5.599 4.961 -6.733 1.00 34.31 H new ATOM 0 HD2 PHE A 33 2.824 2.276 -4.934 1.00 44.42 H new ATOM 0 HE1 PHE A 33 6.006 3.337 -8.531 1.00 70.05 H new ATOM 0 HE2 PHE A 33 3.228 0.650 -6.730 1.00 64.02 H new ATOM 0 HZ PHE A 33 4.826 1.175 -8.529 1.00 41.23 H new ATOM 497 N THR A 34 2.320 6.033 -7.305 1.00 34.41 N ATOM 498 CA THR A 34 2.486 6.552 -8.656 1.00 62.44 C ATOM 499 C THR A 34 1.239 7.299 -9.116 1.00 2.34 C ATOM 500 O THR A 34 1.332 8.374 -9.709 1.00 33.31 O ATOM 501 CB THR A 34 2.792 5.422 -9.658 1.00 41.10 C ATOM 502 OG1 THR A 34 2.633 5.900 -10.999 1.00 22.11 O ATOM 503 CG2 THR A 34 1.875 4.230 -9.427 1.00 4.24 C ATOM 0 H THR A 34 1.530 5.398 -7.192 1.00 34.41 H new ATOM 0 HA THR A 34 3.329 7.242 -8.628 1.00 62.44 H new ATOM 0 HB THR A 34 3.823 5.102 -9.507 1.00 41.10 H new ATOM 0 HG1 THR A 34 2.831 5.177 -11.630 1.00 22.11 H new ATOM 0 HG21 THR A 34 2.110 3.445 -10.146 1.00 4.24 H new ATOM 0 HG22 THR A 34 2.020 3.850 -8.416 1.00 4.24 H new ATOM 0 HG23 THR A 34 0.837 4.539 -9.554 1.00 4.24 H new ATOM 511 N ASP A 35 0.074 6.724 -8.837 1.00 61.12 N ATOM 512 CA ASP A 35 -1.192 7.338 -9.221 1.00 64.11 C ATOM 513 C ASP A 35 -1.231 7.609 -10.721 1.00 54.51 C ATOM 514 O ASP A 35 -1.195 8.761 -11.156 1.00 72.21 O ATOM 515 CB ASP A 35 -1.407 8.639 -8.448 1.00 52.51 C ATOM 516 CG ASP A 35 -2.776 9.241 -8.696 1.00 61.23 C ATOM 517 OD1 ASP A 35 -3.652 8.524 -9.223 1.00 34.30 O ATOM 518 OD2 ASP A 35 -2.972 10.430 -8.366 1.00 63.41 O ATOM 0 H ASP A 35 -0.020 5.834 -8.347 1.00 61.12 H new ATOM 0 HA ASP A 35 -1.995 6.643 -8.975 1.00 64.11 H new ATOM 0 HB2 ASP A 35 -1.285 8.449 -7.382 1.00 52.51 H new ATOM 0 HB3 ASP A 35 -0.640 9.359 -8.733 1.00 52.51 H new