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= -0.164 X(o=-0.38,f=-0.22) USER MOD Set 1.2: A 31 TYR OH : rot 165:sc= -0.213 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 16:sc= 0.282 USER MOD Single : A 22 THR OG1 : rot 165:sc= 2.03 USER MOD Single : A 24 GLN : amide:sc= -0.0892 X(o=-0.089,f=0) 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= -1.53 K(o=-1.5,f=-2.2) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 233 N ARG A 17 -4.428 -16.556 -1.272 1.00 34.31 N ATOM 234 CA ARG A 17 -4.847 -16.285 -2.642 1.00 22.13 C ATOM 235 C ARG A 17 -5.876 -15.159 -2.682 1.00 51.24 C ATOM 236 O ARG A 17 -5.662 -14.130 -3.326 1.00 25.31 O ATOM 237 CB ARG A 17 -5.432 -17.547 -3.278 1.00 60.13 C ATOM 238 CG ARG A 17 -4.707 -17.985 -4.541 1.00 4.41 C ATOM 239 CD ARG A 17 -4.766 -16.911 -5.617 1.00 62.13 C ATOM 240 NE ARG A 17 -4.121 -17.342 -6.855 1.00 45.31 N ATOM 241 CZ ARG A 17 -3.708 -16.503 -7.799 1.00 2.33 C ATOM 242 NH1 ARG A 17 -3.871 -15.196 -7.647 1.00 4.54 N ATOM 243 NH2 ARG A 17 -3.129 -16.971 -8.897 1.00 14.45 N ATOM 0 HA ARG A 17 -3.970 -15.974 -3.209 1.00 22.13 H new ATOM 0 HB2 ARG A 17 -5.400 -18.358 -2.551 1.00 60.13 H new ATOM 0 HB3 ARG A 17 -6.482 -17.372 -3.514 1.00 60.13 H new ATOM 0 HG2 ARG A 17 -3.667 -18.209 -4.306 1.00 4.41 H new ATOM 0 HG3 ARG A 17 -5.154 -18.905 -4.918 1.00 4.41 H new ATOM 0 HD2 ARG A 17 -5.807 -16.657 -5.819 1.00 62.13 H new ATOM 0 HD3 ARG A 17 -4.282 -16.005 -5.252 1.00 62.13 H new ATOM 0 HE ARG A 17 -3.980 -18.341 -7.003 1.00 45.31 H new ATOM 0 HH11 ARG A 17 -4.314 -14.832 -6.804 1.00 4.54 H new ATOM 0 HH12 ARG A 17 -3.553 -14.554 -8.373 1.00 4.54 H new ATOM 0 HH21 ARG A 17 -3.001 -17.976 -9.017 1.00 14.45 H new ATOM 0 HH22 ARG A 17 -2.812 -16.326 -9.621 1.00 14.45 H new ATOM 254 N PHE A 18 -6.993 -15.360 -1.993 1.00 10.15 N ATOM 255 CA PHE A 18 -8.056 -14.362 -1.951 1.00 10.11 C ATOM 256 C PHE A 18 -8.805 -14.421 -0.623 1.00 1.44 C ATOM 257 O PHE A 18 -8.520 -15.263 0.227 1.00 35.13 O ATOM 258 CB PHE A 18 -9.033 -14.577 -3.109 1.00 33.23 C ATOM 259 CG PHE A 18 -8.677 -13.801 -4.345 1.00 62.42 C ATOM 260 CD1 PHE A 18 -7.795 -14.324 -5.277 1.00 75.11 C ATOM 261 CD2 PHE A 18 -9.223 -12.549 -4.574 1.00 0.44 C ATOM 262 CE1 PHE A 18 -7.466 -13.613 -6.416 1.00 20.12 C ATOM 263 CE2 PHE A 18 -8.898 -11.833 -5.710 1.00 74.14 C ATOM 264 CZ PHE A 18 -8.017 -12.365 -6.632 1.00 54.35 C ATOM 0 H PHE A 18 -7.187 -16.205 -1.456 1.00 10.15 H new ATOM 0 HA PHE A 18 -7.599 -13.377 -2.048 1.00 10.11 H new ATOM 0 HB2 PHE A 18 -9.067 -15.639 -3.353 1.00 33.23 H new ATOM 0 HB3 PHE A 18 -10.035 -14.292 -2.787 1.00 33.23 H new ATOM 0 HD1 PHE A 18 -7.360 -15.298 -5.112 1.00 75.11 H new ATOM 0 HD2 PHE A 18 -9.911 -12.127 -3.856 1.00 0.44 H new ATOM 0 HE1 PHE A 18 -6.779 -14.033 -7.136 1.00 20.12 H new ATOM 0 HE2 PHE A 18 -9.332 -10.858 -5.877 1.00 74.14 H new ATOM 0 HZ PHE A 18 -7.760 -11.806 -7.520 1.00 54.35 H new ATOM 273 N GLY A 19 -9.765 -13.517 -0.451 1.00 40.41 N ATOM 274 CA GLY A 19 -10.540 -13.481 0.776 1.00 72.02 C ATOM 275 C GLY A 19 -10.096 -12.373 1.710 1.00 43.41 C ATOM 276 O GLY A 19 -10.879 -11.483 2.047 1.00 52.45 O ATOM 0 H GLY A 19 -10.020 -12.809 -1.140 1.00 40.41 H new ATOM 0 HA2 GLY A 19 -11.594 -13.346 0.533 1.00 72.02 H new ATOM 0 HA3 GLY A 19 -10.451 -14.440 1.287 1.00 72.02 H new ATOM 280 N THR A 20 -8.837 -12.424 2.132 1.00 61.33 N ATOM 281 CA THR A 20 -8.291 -11.419 3.035 1.00 41.20 C ATOM 282 C THR A 20 -7.182 -10.619 2.361 1.00 3.45 C ATOM 283 O THR A 20 -7.016 -9.427 2.623 1.00 52.22 O ATOM 284 CB THR A 20 -7.737 -12.060 4.321 1.00 4.24 C ATOM 285 OG1 THR A 20 -6.915 -11.121 5.023 1.00 1.00 O ATOM 286 CG2 THR A 20 -6.929 -13.308 3.999 1.00 62.51 C ATOM 0 H THR A 20 -8.175 -13.152 1.862 1.00 61.33 H new ATOM 0 HA THR A 20 -9.111 -10.750 3.296 1.00 41.20 H new ATOM 0 HB THR A 20 -8.580 -12.345 4.950 1.00 4.24 H new ATOM 0 HG1 THR A 20 -6.568 -11.537 5.840 1.00 1.00 H new ATOM 0 HG21 THR A 20 -6.548 -13.743 4.923 1.00 62.51 H new ATOM 0 HG22 THR A 20 -7.566 -14.033 3.492 1.00 62.51 H new ATOM 0 HG23 THR A 20 -6.093 -13.043 3.351 1.00 62.51 H new ATOM 294 N CYS A 21 -6.425 -11.281 1.493 1.00 4.52 N ATOM 295 CA CYS A 21 -5.331 -10.631 0.781 1.00 35.55 C ATOM 296 C CYS A 21 -5.199 -11.186 -0.634 1.00 72.31 C ATOM 297 O CYS A 21 -5.395 -12.380 -0.867 1.00 55.21 O ATOM 298 CB CYS A 21 -4.017 -10.821 1.541 1.00 72.35 C ATOM 299 SG CYS A 21 -3.293 -12.484 1.368 1.00 64.43 S ATOM 0 H CYS A 21 -6.549 -12.268 1.265 1.00 4.52 H new ATOM 0 HA CYS A 21 -5.554 -9.566 0.715 1.00 35.55 H new ATOM 0 HB2 CYS A 21 -3.296 -10.084 1.189 1.00 72.35 H new ATOM 0 HB3 CYS A 21 -4.188 -10.619 2.598 1.00 72.35 H new ATOM 0 HG CYS A 21 -3.853 -13.099 0.369 1.00 64.43 H new ATOM 303 N THR A 22 -4.863 -10.313 -1.578 1.00 51.52 N ATOM 304 CA THR A 22 -4.705 -10.713 -2.970 1.00 32.42 C ATOM 305 C THR A 22 -4.237 -9.544 -3.830 1.00 24.20 C ATOM 306 O THR A 22 -4.059 -8.430 -3.336 1.00 62.44 O ATOM 307 CB THR A 22 -6.021 -11.266 -3.549 1.00 43.42 C ATOM 308 OG1 THR A 22 -5.779 -11.875 -4.821 1.00 72.14 O ATOM 309 CG2 THR A 22 -7.053 -10.158 -3.700 1.00 33.33 C ATOM 0 H THR A 22 -4.695 -9.322 -1.403 1.00 51.52 H new ATOM 0 HA THR A 22 -3.950 -11.499 -2.988 1.00 32.42 H new ATOM 0 HB THR A 22 -6.411 -12.013 -2.858 1.00 43.42 H new ATOM 0 HG1 THR A 22 -6.546 -12.433 -5.068 1.00 72.14 H new ATOM 0 HG21 THR A 22 -7.974 -10.572 -4.111 1.00 33.33 H new ATOM 0 HG22 THR A 22 -7.257 -9.716 -2.725 1.00 33.33 H new ATOM 0 HG23 THR A 22 -6.668 -9.392 -4.373 1.00 33.33 H new ATOM 317 N VAL A 23 -4.039 -9.804 -5.118 1.00 12.22 N ATOM 318 CA VAL A 23 -3.593 -8.773 -6.047 1.00 42.52 C ATOM 319 C VAL A 23 -4.497 -7.546 -5.982 1.00 20.52 C ATOM 320 O VAL A 23 -4.050 -6.422 -6.202 1.00 44.34 O ATOM 321 CB VAL A 23 -3.561 -9.297 -7.495 1.00 12.34 C ATOM 322 CG1 VAL A 23 -2.738 -10.573 -7.583 1.00 64.43 C ATOM 323 CG2 VAL A 23 -4.975 -9.528 -8.008 1.00 61.42 C ATOM 0 H VAL A 23 -4.181 -10.721 -5.542 1.00 12.22 H new ATOM 0 HA VAL A 23 -2.583 -8.493 -5.748 1.00 42.52 H new ATOM 0 HB VAL A 23 -3.088 -8.544 -8.126 1.00 12.34 H new ATOM 0 HG11 VAL A 23 -2.727 -10.928 -8.613 1.00 64.43 H new ATOM 0 HG12 VAL A 23 -1.717 -10.371 -7.258 1.00 64.43 H new ATOM 0 HG13 VAL A 23 -3.179 -11.335 -6.941 1.00 64.43 H new ATOM 0 HG21 VAL A 23 -4.934 -9.898 -9.032 1.00 61.42 H new ATOM 0 HG22 VAL A 23 -5.476 -10.262 -7.377 1.00 61.42 H new ATOM 0 HG23 VAL A 23 -5.529 -8.590 -7.983 1.00 61.42 H new ATOM 333 N GLN A 24 -5.771 -7.772 -5.676 1.00 34.22 N ATOM 334 CA GLN A 24 -6.738 -6.685 -5.582 1.00 71.15 C ATOM 335 C GLN A 24 -6.437 -5.792 -4.384 1.00 4.05 C ATOM 336 O GLN A 24 -6.477 -4.565 -4.484 1.00 10.44 O ATOM 337 CB GLN A 24 -8.157 -7.246 -5.473 1.00 44.14 C ATOM 338 CG GLN A 24 -8.881 -7.333 -6.806 1.00 15.33 C ATOM 339 CD GLN A 24 -10.384 -7.188 -6.665 1.00 42.33 C ATOM 340 OE1 GLN A 24 -11.026 -6.478 -7.440 1.00 60.24 O ATOM 341 NE2 GLN A 24 -10.953 -7.861 -5.673 1.00 31.03 N ATOM 0 H GLN A 24 -6.157 -8.698 -5.489 1.00 34.22 H new ATOM 0 HA GLN A 24 -6.662 -6.083 -6.488 1.00 71.15 H new ATOM 0 HB2 GLN A 24 -8.113 -8.240 -5.028 1.00 44.14 H new ATOM 0 HB3 GLN A 24 -8.736 -6.619 -4.795 1.00 44.14 H new ATOM 0 HG2 GLN A 24 -8.506 -6.555 -7.470 1.00 15.33 H new ATOM 0 HG3 GLN A 24 -8.655 -8.290 -7.276 1.00 15.33 H new ATOM 0 HE21 GLN A 24 -10.382 -8.437 -5.055 1.00 31.03 H new ATOM 0 HE22 GLN A 24 -11.961 -7.802 -5.529 1.00 31.03 H new ATOM 348 N LYS A 25 -6.135 -6.414 -3.249 1.00 13.14 N ATOM 349 CA LYS A 25 -5.827 -5.676 -2.030 1.00 63.50 C ATOM 350 C LYS A 25 -4.400 -5.137 -2.067 1.00 21.55 C ATOM 351 O LYS A 25 -4.077 -4.162 -1.388 1.00 25.22 O ATOM 352 CB LYS A 25 -6.013 -6.574 -0.804 1.00 53.43 C ATOM 353 CG LYS A 25 -7.466 -6.916 -0.517 1.00 62.53 C ATOM 354 CD LYS A 25 -7.967 -8.026 -1.425 1.00 21.04 C ATOM 355 CE LYS A 25 -9.301 -8.578 -0.946 1.00 61.30 C ATOM 356 NZ LYS A 25 -9.984 -9.373 -2.004 1.00 30.14 N1+ ATOM 0 H LYS A 25 -6.097 -7.428 -3.148 1.00 13.14 H new ATOM 0 HA LYS A 25 -6.514 -4.833 -1.962 1.00 63.50 H new ATOM 0 HB2 LYS A 25 -5.453 -7.497 -0.952 1.00 53.43 H new ATOM 0 HB3 LYS A 25 -5.586 -6.078 0.068 1.00 53.43 H new ATOM 0 HG2 LYS A 25 -7.570 -7.221 0.524 1.00 62.53 H new ATOM 0 HG3 LYS A 25 -8.083 -6.028 -0.652 1.00 62.53 H new ATOM 0 HD2 LYS A 25 -8.073 -7.646 -2.441 1.00 21.04 H new ATOM 0 HD3 LYS A 25 -7.231 -8.829 -1.460 1.00 21.04 H new ATOM 0 HE2 LYS A 25 -9.141 -9.204 -0.068 1.00 61.30 H new ATOM 0 HE3 LYS A 25 -9.945 -7.755 -0.638 1.00 61.30 H new ATOM 0 HZ1 LYS A 25 -10.889 -9.732 -1.639 1.00 30.14 H new ATOM 0 HZ2 LYS A 25 -10.160 -8.770 -2.833 1.00 30.14 H new ATOM 0 HZ3 LYS A 25 -9.381 -10.174 -2.281 1.00 30.14 H new ATOM 366 N LEU A 26 -3.552 -5.778 -2.862 1.00 61.15 N ATOM 367 CA LEU A 26 -2.159 -5.363 -2.988 1.00 51.33 C ATOM 368 C LEU A 26 -2.024 -4.200 -3.966 1.00 72.32 C ATOM 369 O LEU A 26 -1.310 -3.233 -3.703 1.00 5.14 O ATOM 370 CB LEU A 26 -1.295 -6.537 -3.452 1.00 21.04 C ATOM 371 CG LEU A 26 0.083 -6.178 -4.007 1.00 23.41 C ATOM 372 CD1 LEU A 26 0.960 -5.585 -2.915 1.00 45.42 C ATOM 373 CD2 LEU A 26 0.748 -7.404 -4.619 1.00 4.25 C ATOM 0 H LEU A 26 -3.804 -6.587 -3.429 1.00 61.15 H new ATOM 0 HA LEU A 26 -1.815 -5.032 -2.008 1.00 51.33 H new ATOM 0 HB2 LEU A 26 -1.160 -7.217 -2.611 1.00 21.04 H new ATOM 0 HB3 LEU A 26 -1.842 -7.084 -4.220 1.00 21.04 H new ATOM 0 HG LEU A 26 -0.045 -5.430 -4.789 1.00 23.41 H new ATOM 0 HD11 LEU A 26 1.937 -5.335 -3.329 1.00 45.42 H new ATOM 0 HD12 LEU A 26 0.491 -4.683 -2.522 1.00 45.42 H new ATOM 0 HD13 LEU A 26 1.081 -6.311 -2.111 1.00 45.42 H new ATOM 0 HD21 LEU A 26 1.728 -7.130 -5.009 1.00 4.25 H new ATOM 0 HD22 LEU A 26 0.864 -8.174 -3.856 1.00 4.25 H new ATOM 0 HD23 LEU A 26 0.129 -7.787 -5.430 1.00 4.25 H new ATOM 384 N ALA A 27 -2.716 -4.301 -5.097 1.00 11.23 N ATOM 385 CA ALA A 27 -2.677 -3.257 -6.113 1.00 10.33 C ATOM 386 C ALA A 27 -3.164 -1.925 -5.550 1.00 30.30 C ATOM 387 O ALA A 27 -2.897 -0.865 -6.117 1.00 34.30 O ATOM 388 CB ALA A 27 -3.514 -3.660 -7.317 1.00 74.31 C ATOM 0 H ALA A 27 -3.310 -5.096 -5.332 1.00 11.23 H new ATOM 0 HA ALA A 27 -1.642 -3.132 -6.430 1.00 10.33 H new ATOM 0 HB1 ALA A 27 -3.475 -2.871 -8.068 1.00 74.31 H new ATOM 0 HB2 ALA A 27 -3.120 -4.584 -7.741 1.00 74.31 H new ATOM 0 HB3 ALA A 27 -4.547 -3.815 -7.006 1.00 74.31 H new ATOM 394 N HIS A 28 -3.881 -1.987 -4.432 1.00 72.11 N ATOM 395 CA HIS A 28 -4.406 -0.786 -3.793 1.00 23.13 C ATOM 396 C HIS A 28 -3.291 0.223 -3.534 1.00 62.12 C ATOM 397 O HIS A 28 -3.535 1.427 -3.469 1.00 23.03 O ATOM 398 CB HIS A 28 -5.100 -1.143 -2.479 1.00 15.22 C ATOM 399 CG HIS A 28 -6.563 -1.427 -2.632 1.00 44.43 C ATOM 400 ND1 HIS A 28 -7.442 -1.444 -1.569 1.00 54.14 N ATOM 401 CD2 HIS A 28 -7.300 -1.703 -3.733 1.00 50.41 C ATOM 402 CE1 HIS A 28 -8.657 -1.720 -2.011 1.00 25.44 C ATOM 403 NE2 HIS A 28 -8.598 -1.881 -3.320 1.00 23.30 N ATOM 0 H HIS A 28 -4.111 -2.856 -3.950 1.00 72.11 H new ATOM 0 HA HIS A 28 -5.133 -0.334 -4.468 1.00 23.13 H new ATOM 0 HB2 HIS A 28 -4.612 -2.016 -2.046 1.00 15.22 H new ATOM 0 HB3 HIS A 28 -4.969 -0.322 -1.774 1.00 15.22 H new ATOM 0 HD2 HIS A 28 -6.936 -1.771 -4.747 1.00 50.41 H new ATOM 0 HE1 HIS A 28 -9.547 -1.800 -1.404 1.00 25.44 H new ATOM 0 HE2 HIS A 28 -9.388 -2.102 -3.926 1.00 23.30 H new ATOM 410 N GLN A 29 -2.068 -0.278 -3.388 1.00 72.01 N ATOM 411 CA GLN A 29 -0.917 0.581 -3.134 1.00 54.01 C ATOM 412 C GLN A 29 -0.101 0.786 -4.407 1.00 60.11 C ATOM 413 O GLN A 29 0.679 1.733 -4.509 1.00 11.44 O ATOM 414 CB GLN A 29 -0.035 -0.024 -2.041 1.00 44.34 C ATOM 415 CG GLN A 29 0.509 -1.399 -2.389 1.00 20.34 C ATOM 416 CD GLN A 29 1.871 -1.661 -1.776 1.00 25.22 C ATOM 417 OE1 GLN A 29 2.902 -1.447 -2.413 1.00 22.52 O ATOM 418 NE2 GLN A 29 1.881 -2.127 -0.532 1.00 14.30 N ATOM 0 H GLN A 29 -1.849 -1.273 -3.441 1.00 72.01 H new ATOM 0 HA GLN A 29 -1.285 1.551 -2.799 1.00 54.01 H new ATOM 0 HB2 GLN A 29 0.800 0.649 -1.846 1.00 44.34 H new ATOM 0 HB3 GLN A 29 -0.611 -0.093 -1.118 1.00 44.34 H new ATOM 0 HG2 GLN A 29 -0.192 -2.160 -2.046 1.00 20.34 H new ATOM 0 HG3 GLN A 29 0.578 -1.494 -3.473 1.00 20.34 H new ATOM 0 HE21 GLN A 29 1.002 -2.290 -0.041 1.00 14.30 H new ATOM 0 HE22 GLN A 29 2.768 -2.322 -0.068 1.00 14.30 H new ATOM 425 N ILE A 30 -0.286 -0.107 -5.373 1.00 42.00 N ATOM 426 CA ILE A 30 0.433 -0.023 -6.639 1.00 25.03 C ATOM 427 C ILE A 30 0.248 1.346 -7.285 1.00 54.14 C ATOM 428 O ILE A 30 1.146 1.852 -7.957 1.00 43.41 O ATOM 429 CB ILE A 30 -0.033 -1.111 -7.623 1.00 74.33 C ATOM 430 CG1 ILE A 30 0.790 -2.388 -7.434 1.00 2.33 C ATOM 431 CG2 ILE A 30 0.079 -0.611 -9.056 1.00 73.14 C ATOM 432 CD1 ILE A 30 1.003 -2.758 -5.982 1.00 61.21 C ATOM 0 H ILE A 30 -0.927 -0.897 -5.304 1.00 42.00 H new ATOM 0 HA ILE A 30 1.489 -0.176 -6.415 1.00 25.03 H new ATOM 0 HB ILE A 30 -1.079 -1.341 -7.418 1.00 74.33 H new ATOM 0 HG12 ILE A 30 0.289 -3.212 -7.941 1.00 2.33 H new ATOM 0 HG13 ILE A 30 1.760 -2.260 -7.915 1.00 2.33 H new ATOM 0 HG21 ILE A 30 -0.254 -1.391 -9.741 1.00 73.14 H new ATOM 0 HG22 ILE A 30 -0.545 0.274 -9.183 1.00 73.14 H new ATOM 0 HG23 ILE A 30 1.117 -0.357 -9.273 1.00 73.14 H new ATOM 0 HD11 ILE A 30 1.594 -3.672 -5.922 1.00 61.21 H new ATOM 0 HD12 ILE A 30 1.531 -1.951 -5.475 1.00 61.21 H new ATOM 0 HD13 ILE A 30 0.038 -2.918 -5.502 1.00 61.21 H new ATOM 443 N TYR A 31 -0.922 1.939 -7.077 1.00 12.24 N ATOM 444 CA TYR A 31 -1.226 3.249 -7.640 1.00 43.42 C ATOM 445 C TYR A 31 -1.200 4.326 -6.559 1.00 74.12 C ATOM 446 O TYR A 31 -1.723 5.424 -6.751 1.00 23.45 O ATOM 447 CB TYR A 31 -2.595 3.229 -8.323 1.00 64.55 C ATOM 448 CG TYR A 31 -3.707 2.720 -7.435 1.00 34.43 C ATOM 449 CD1 TYR A 31 -4.313 3.552 -6.502 1.00 54.33 C ATOM 450 CD2 TYR A 31 -4.151 1.407 -7.529 1.00 74.20 C ATOM 451 CE1 TYR A 31 -5.330 3.090 -5.688 1.00 51.25 C ATOM 452 CE2 TYR A 31 -5.168 0.937 -6.720 1.00 43.25 C ATOM 453 CZ TYR A 31 -5.754 1.783 -5.802 1.00 30.23 C ATOM 454 OH TYR A 31 -6.767 1.319 -4.993 1.00 65.31 O ATOM 0 H TYR A 31 -1.676 1.533 -6.522 1.00 12.24 H new ATOM 0 HA TYR A 31 -0.461 3.484 -8.380 1.00 43.42 H new ATOM 0 HB2 TYR A 31 -2.840 4.237 -8.656 1.00 64.55 H new ATOM 0 HB3 TYR A 31 -2.538 2.604 -9.214 1.00 64.55 H new ATOM 0 HD1 TYR A 31 -3.984 4.577 -6.411 1.00 54.33 H new ATOM 0 HD2 TYR A 31 -3.693 0.742 -8.247 1.00 74.20 H new ATOM 0 HE1 TYR A 31 -5.790 3.749 -4.967 1.00 51.25 H new ATOM 0 HE2 TYR A 31 -5.502 -0.086 -6.806 1.00 43.25 H new ATOM 0 HH TYR A 31 -7.108 0.472 -5.349 1.00 65.31 H new ATOM 463 N GLN A 32 -0.586 4.002 -5.426 1.00 4.23 N ATOM 464 CA GLN A 32 -0.491 4.942 -4.314 1.00 11.45 C ATOM 465 C GLN A 32 0.862 5.644 -4.308 1.00 14.51 C ATOM 466 O GLN A 32 0.981 6.781 -3.851 1.00 51.43 O ATOM 467 CB GLN A 32 -0.708 4.216 -2.985 1.00 34.33 C ATOM 468 CG GLN A 32 -2.173 4.060 -2.608 1.00 21.11 C ATOM 469 CD GLN A 32 -2.366 3.252 -1.340 1.00 2.44 C ATOM 470 OE1 GLN A 32 -1.408 2.964 -0.621 1.00 53.51 O ATOM 471 NE2 GLN A 32 -3.610 2.883 -1.057 1.00 33.11 N ATOM 0 H GLN A 32 -0.147 3.097 -5.253 1.00 4.23 H new ATOM 0 HA GLN A 32 -1.269 5.695 -4.440 1.00 11.45 H new ATOM 0 HB2 GLN A 32 -0.249 3.229 -3.041 1.00 34.33 H new ATOM 0 HB3 GLN A 32 -0.194 4.762 -2.194 1.00 34.33 H new ATOM 0 HG2 GLN A 32 -2.618 5.047 -2.477 1.00 21.11 H new ATOM 0 HG3 GLN A 32 -2.706 3.577 -3.427 1.00 21.11 H new ATOM 0 HE21 GLN A 32 -4.374 3.144 -1.681 1.00 33.11 H new ATOM 0 HE22 GLN A 32 -3.802 2.339 -0.216 1.00 33.11 H new ATOM 478 N PHE A 33 1.880 4.959 -4.819 1.00 44.14 N ATOM 479 CA PHE A 33 3.226 5.518 -4.872 1.00 34.32 C ATOM 480 C PHE A 33 3.478 6.205 -6.211 1.00 74.33 C ATOM 481 O PHE A 33 4.433 6.966 -6.361 1.00 45.44 O ATOM 482 CB PHE A 33 4.266 4.418 -4.645 1.00 1.51 C ATOM 483 CG PHE A 33 4.414 3.484 -5.812 1.00 34.43 C ATOM 484 CD1 PHE A 33 5.273 3.788 -6.856 1.00 20.12 C ATOM 485 CD2 PHE A 33 3.693 2.301 -5.863 1.00 72.05 C ATOM 486 CE1 PHE A 33 5.409 2.929 -7.930 1.00 71.54 C ATOM 487 CE2 PHE A 33 3.826 1.438 -6.936 1.00 64.23 C ATOM 488 CZ PHE A 33 4.686 1.753 -7.970 1.00 63.11 C ATOM 0 H PHE A 33 1.799 4.017 -5.202 1.00 44.14 H new ATOM 0 HA PHE A 33 3.315 6.262 -4.081 1.00 34.32 H new ATOM 0 HB2 PHE A 33 5.231 4.879 -4.434 1.00 1.51 H new ATOM 0 HB3 PHE A 33 3.988 3.843 -3.762 1.00 1.51 H new ATOM 0 HD1 PHE A 33 5.842 4.706 -6.830 1.00 20.12 H new ATOM 0 HD2 PHE A 33 3.020 2.050 -5.056 1.00 72.05 H new ATOM 0 HE1 PHE A 33 6.081 3.177 -8.738 1.00 71.54 H new ATOM 0 HE2 PHE A 33 3.258 0.520 -6.965 1.00 64.23 H new ATOM 0 HZ PHE A 33 4.793 1.081 -8.808 1.00 63.11 H new ATOM 497 N THR A 34 2.615 5.928 -7.183 1.00 13.22 N ATOM 498 CA THR A 34 2.744 6.515 -8.510 1.00 1.31 C ATOM 499 C THR A 34 1.493 7.302 -8.887 1.00 12.31 C ATOM 500 O THR A 34 1.580 8.402 -9.433 1.00 65.31 O ATOM 501 CB THR A 34 3.000 5.437 -9.580 1.00 41.02 C ATOM 502 OG1 THR A 34 2.846 5.999 -10.888 1.00 15.11 O ATOM 503 CG2 THR A 34 2.043 4.267 -9.409 1.00 54.55 C ATOM 0 H THR A 34 1.818 5.300 -7.076 1.00 13.22 H new ATOM 0 HA THR A 34 3.599 7.191 -8.474 1.00 1.31 H new ATOM 0 HB THR A 34 4.020 5.072 -9.460 1.00 41.02 H new ATOM 0 HG1 THR A 34 3.012 5.308 -11.563 1.00 15.11 H new ATOM 0 HG21 THR A 34 2.243 3.518 -10.176 1.00 54.55 H new ATOM 0 HG22 THR A 34 2.183 3.823 -8.423 1.00 54.55 H new ATOM 0 HG23 THR A 34 1.016 4.620 -9.505 1.00 54.55 H new ATOM 511 N ASP A 35 0.330 6.731 -8.592 1.00 43.22 N ATOM 512 CA ASP A 35 -0.940 7.380 -8.899 1.00 23.21 C ATOM 513 C ASP A 35 -1.018 7.750 -10.376 1.00 12.20 C ATOM 514 O ASP A 35 -0.749 8.890 -10.757 1.00 34.32 O ATOM 515 CB ASP A 35 -1.118 8.631 -8.036 1.00 41.34 C ATOM 516 CG ASP A 35 -2.531 9.178 -8.096 1.00 50.10 C ATOM 517 OD1 ASP A 35 -3.372 8.742 -7.282 1.00 50.15 O ATOM 518 OD2 ASP A 35 -2.795 10.044 -8.956 1.00 74.05 O ATOM 0 H ASP A 35 0.240 5.821 -8.141 1.00 43.22 H new ATOM 0 HA ASP A 35 -1.743 6.677 -8.677 1.00 23.21 H new ATOM 0 HB2 ASP A 35 -0.866 8.395 -7.002 1.00 41.34 H new ATOM 0 HB3 ASP A 35 -0.419 9.400 -8.367 1.00 41.34 H new