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= -1 X(o=-1.3,f=-1.8) USER MOD Set 1.2: A 31 TYR OH : rot 165:sc= -0.345 USER MOD Set 2.1: A 20 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 21 CYS SG : rot 180:sc= 0.0112 USER MOD Single : A 22 THR OG1 : rot 136:sc= 1.1 USER MOD Single : A 24 GLN : amide:sc= -0.495 X(o=-0.49,f=-0.06) 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 :FLIP amide:sc= 0.433 F(o=-1.3,f=0.43) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 233 N ARG A 17 -4.121 -16.071 -1.838 1.00 0.22 N ATOM 234 CA ARG A 17 -4.642 -16.102 -3.199 1.00 33.43 C ATOM 235 C ARG A 17 -5.863 -15.197 -3.334 1.00 22.24 C ATOM 236 O ARG A 17 -6.057 -14.546 -4.362 1.00 70.51 O ATOM 237 CB ARG A 17 -5.009 -17.534 -3.594 1.00 63.20 C ATOM 238 CG ARG A 17 -4.656 -17.877 -5.032 1.00 33.40 C ATOM 239 CD ARG A 17 -5.368 -16.962 -6.015 1.00 13.41 C ATOM 240 NE ARG A 17 -5.593 -17.610 -7.304 1.00 71.12 N ATOM 241 CZ ARG A 17 -4.664 -17.708 -8.248 1.00 30.41 C ATOM 242 NH1 ARG A 17 -3.454 -17.204 -8.048 1.00 10.42 N ATOM 243 NH2 ARG A 17 -4.944 -18.314 -9.395 1.00 61.05 N ATOM 0 HA ARG A 17 -3.864 -15.735 -3.868 1.00 33.43 H new ATOM 0 HB2 ARG A 17 -4.498 -18.228 -2.927 1.00 63.20 H new ATOM 0 HB3 ARG A 17 -6.079 -17.680 -3.446 1.00 63.20 H new ATOM 0 HG2 ARG A 17 -3.578 -17.795 -5.172 1.00 33.40 H new ATOM 0 HG3 ARG A 17 -4.926 -18.913 -5.237 1.00 33.40 H new ATOM 0 HD2 ARG A 17 -6.324 -16.652 -5.594 1.00 13.41 H new ATOM 0 HD3 ARG A 17 -4.777 -16.058 -6.162 1.00 13.41 H new ATOM 0 HE ARG A 17 -6.513 -18.009 -7.489 1.00 71.12 H new ATOM 0 HH11 ARG A 17 -3.234 -16.739 -7.167 1.00 10.42 H new ATOM 0 HH12 ARG A 17 -2.743 -17.281 -8.775 1.00 10.42 H new ATOM 0 HH21 ARG A 17 -5.873 -18.705 -9.552 1.00 61.05 H new ATOM 0 HH22 ARG A 17 -4.230 -18.389 -10.120 1.00 61.05 H new ATOM 254 N PHE A 18 -6.684 -15.160 -2.290 1.00 15.04 N ATOM 255 CA PHE A 18 -7.888 -14.336 -2.293 1.00 12.02 C ATOM 256 C PHE A 18 -8.401 -14.117 -0.872 1.00 71.43 C ATOM 257 O PHE A 18 -8.248 -14.978 -0.006 1.00 4.41 O ATOM 258 CB PHE A 18 -8.978 -14.990 -3.145 1.00 73.45 C ATOM 259 CG PHE A 18 -8.905 -14.621 -4.599 1.00 5.30 C ATOM 260 CD1 PHE A 18 -8.882 -13.291 -4.988 1.00 51.22 C ATOM 261 CD2 PHE A 18 -8.858 -15.602 -5.576 1.00 0.42 C ATOM 262 CE1 PHE A 18 -8.814 -12.946 -6.326 1.00 31.32 C ATOM 263 CE2 PHE A 18 -8.791 -15.263 -6.915 1.00 20.45 C ATOM 264 CZ PHE A 18 -8.769 -13.935 -7.289 1.00 54.24 C ATOM 0 H PHE A 18 -6.538 -15.691 -1.431 1.00 15.04 H new ATOM 0 HA PHE A 18 -7.633 -13.367 -2.722 1.00 12.02 H new ATOM 0 HB2 PHE A 18 -8.902 -16.073 -3.049 1.00 73.45 H new ATOM 0 HB3 PHE A 18 -9.954 -14.703 -2.754 1.00 73.45 H new ATOM 0 HD1 PHE A 18 -8.918 -12.515 -4.238 1.00 51.22 H new ATOM 0 HD2 PHE A 18 -8.874 -16.643 -5.289 1.00 0.42 H new ATOM 0 HE1 PHE A 18 -8.796 -11.906 -6.617 1.00 31.32 H new ATOM 0 HE2 PHE A 18 -8.756 -16.037 -7.667 1.00 20.45 H new ATOM 0 HZ PHE A 18 -8.717 -13.669 -8.334 1.00 54.24 H new ATOM 273 N GLY A 19 -9.010 -12.958 -0.641 1.00 61.54 N ATOM 274 CA GLY A 19 -9.535 -12.645 0.675 1.00 62.41 C ATOM 275 C GLY A 19 -9.148 -11.255 1.138 1.00 2.21 C ATOM 276 O GLY A 19 -9.561 -10.257 0.546 1.00 13.13 O ATOM 0 H GLY A 19 -9.149 -12.230 -1.342 1.00 61.54 H new ATOM 0 HA2 GLY A 19 -10.622 -12.730 0.659 1.00 62.41 H new ATOM 0 HA3 GLY A 19 -9.169 -13.379 1.393 1.00 62.41 H new ATOM 280 N THR A 20 -8.353 -11.187 2.203 1.00 72.54 N ATOM 281 CA THR A 20 -7.913 -9.908 2.747 1.00 73.23 C ATOM 282 C THR A 20 -6.471 -9.610 2.352 1.00 32.34 C ATOM 283 O THR A 20 -6.023 -8.465 2.416 1.00 54.24 O ATOM 284 CB THR A 20 -8.029 -9.883 4.282 1.00 20.02 C ATOM 285 OG1 THR A 20 -7.335 -11.002 4.846 1.00 51.44 O ATOM 286 CG2 THR A 20 -9.487 -9.913 4.716 1.00 23.41 C ATOM 0 H THR A 20 -8.001 -12.002 2.705 1.00 72.54 H new ATOM 0 HA THR A 20 -8.567 -9.143 2.328 1.00 73.23 H new ATOM 0 HB THR A 20 -7.578 -8.958 4.642 1.00 20.02 H new ATOM 0 HG1 THR A 20 -7.413 -10.977 5.823 1.00 51.44 H new ATOM 0 HG21 THR A 20 -9.543 -9.895 5.804 1.00 23.41 H new ATOM 0 HG22 THR A 20 -10.005 -9.044 4.311 1.00 23.41 H new ATOM 0 HG23 THR A 20 -9.959 -10.822 4.344 1.00 23.41 H new ATOM 294 N CYS A 21 -5.748 -10.647 1.943 1.00 64.00 N ATOM 295 CA CYS A 21 -4.356 -10.497 1.537 1.00 51.32 C ATOM 296 C CYS A 21 -4.124 -11.101 0.155 1.00 24.24 C ATOM 297 O CYS A 21 -3.480 -12.142 0.020 1.00 64.22 O ATOM 298 CB CYS A 21 -3.430 -11.161 2.558 1.00 42.11 C ATOM 299 SG CYS A 21 -4.093 -12.700 3.272 1.00 72.22 S ATOM 0 H CYS A 21 -6.104 -11.601 1.884 1.00 64.00 H new ATOM 0 HA CYS A 21 -4.130 -9.432 1.491 1.00 51.32 H new ATOM 0 HB2 CYS A 21 -2.475 -11.377 2.080 1.00 42.11 H new ATOM 0 HB3 CYS A 21 -3.230 -10.455 3.364 1.00 42.11 H new ATOM 0 HG CYS A 21 -3.238 -13.188 4.121 1.00 72.22 H new ATOM 303 N THR A 22 -4.653 -10.440 -0.870 1.00 3.13 N ATOM 304 CA THR A 22 -4.504 -10.911 -2.241 1.00 41.11 C ATOM 305 C THR A 22 -3.920 -9.824 -3.136 1.00 23.54 C ATOM 306 O THR A 22 -3.603 -8.728 -2.673 1.00 20.32 O ATOM 307 CB THR A 22 -5.853 -11.371 -2.826 1.00 1.10 C ATOM 308 OG1 THR A 22 -5.643 -12.050 -4.069 1.00 23.23 O ATOM 309 CG2 THR A 22 -6.782 -10.186 -3.042 1.00 25.25 C ATOM 0 H THR A 22 -5.188 -9.577 -0.776 1.00 3.13 H new ATOM 0 HA THR A 22 -3.820 -11.759 -2.211 1.00 41.11 H new ATOM 0 HB THR A 22 -6.318 -12.053 -2.114 1.00 1.10 H new ATOM 0 HG1 THR A 22 -6.192 -12.861 -4.095 1.00 23.23 H new ATOM 0 HG21 THR A 22 -7.728 -10.536 -3.456 1.00 25.25 H new ATOM 0 HG22 THR A 22 -6.964 -9.688 -2.090 1.00 25.25 H new ATOM 0 HG23 THR A 22 -6.320 -9.483 -3.736 1.00 25.25 H new ATOM 317 N VAL A 23 -3.778 -10.135 -4.420 1.00 51.55 N ATOM 318 CA VAL A 23 -3.233 -9.183 -5.381 1.00 53.00 C ATOM 319 C VAL A 23 -4.063 -7.905 -5.421 1.00 1.12 C ATOM 320 O VAL A 23 -3.538 -6.820 -5.671 1.00 63.25 O ATOM 321 CB VAL A 23 -3.173 -9.786 -6.798 1.00 32.54 C ATOM 322 CG1 VAL A 23 -2.494 -11.148 -6.769 1.00 5.21 C ATOM 323 CG2 VAL A 23 -4.569 -9.890 -7.391 1.00 52.11 C ATOM 0 H VAL A 23 -4.033 -11.038 -4.819 1.00 51.55 H new ATOM 0 HA VAL A 23 -2.221 -8.946 -5.051 1.00 53.00 H new ATOM 0 HB VAL A 23 -2.582 -9.125 -7.432 1.00 32.54 H new ATOM 0 HG11 VAL A 23 -2.460 -11.559 -7.778 1.00 5.21 H new ATOM 0 HG12 VAL A 23 -1.479 -11.040 -6.387 1.00 5.21 H new ATOM 0 HG13 VAL A 23 -3.056 -11.821 -6.121 1.00 5.21 H new ATOM 0 HG21 VAL A 23 -4.508 -10.318 -8.392 1.00 52.11 H new ATOM 0 HG22 VAL A 23 -5.186 -10.530 -6.760 1.00 52.11 H new ATOM 0 HG23 VAL A 23 -5.015 -8.897 -7.447 1.00 52.11 H new ATOM 333 N GLN A 24 -5.361 -8.040 -5.171 1.00 74.34 N ATOM 334 CA GLN A 24 -6.264 -6.896 -5.179 1.00 14.32 C ATOM 335 C GLN A 24 -5.940 -5.940 -4.035 1.00 43.34 C ATOM 336 O GLN A 24 -5.618 -4.772 -4.261 1.00 64.44 O ATOM 337 CB GLN A 24 -7.716 -7.364 -5.070 1.00 10.12 C ATOM 338 CG GLN A 24 -8.385 -7.588 -6.417 1.00 10.21 C ATOM 339 CD GLN A 24 -9.563 -8.539 -6.332 1.00 62.33 C ATOM 340 OE1 GLN A 24 -10.659 -8.232 -6.800 1.00 1.15 O ATOM 341 NE2 GLN A 24 -9.341 -9.704 -5.734 1.00 22.01 N ATOM 0 H GLN A 24 -5.811 -8.931 -4.960 1.00 74.34 H new ATOM 0 HA GLN A 24 -6.130 -6.366 -6.122 1.00 14.32 H new ATOM 0 HB2 GLN A 24 -7.748 -8.292 -4.499 1.00 10.12 H new ATOM 0 HB3 GLN A 24 -8.287 -6.624 -4.509 1.00 10.12 H new ATOM 0 HG2 GLN A 24 -8.723 -6.631 -6.814 1.00 10.21 H new ATOM 0 HG3 GLN A 24 -7.653 -7.984 -7.121 1.00 10.21 H new ATOM 0 HE21 GLN A 24 -8.416 -9.917 -5.360 1.00 22.01 H new ATOM 0 HE22 GLN A 24 -10.095 -10.385 -5.649 1.00 22.01 H new ATOM 348 N LYS A 25 -6.025 -6.440 -2.809 1.00 34.14 N ATOM 349 CA LYS A 25 -5.740 -5.632 -1.629 1.00 51.30 C ATOM 350 C LYS A 25 -4.335 -5.043 -1.701 1.00 2.42 C ATOM 351 O LYS A 25 -4.051 -4.014 -1.086 1.00 4.24 O ATOM 352 CB LYS A 25 -5.887 -6.475 -0.360 1.00 53.41 C ATOM 353 CG LYS A 25 -7.317 -6.568 0.145 1.00 72.41 C ATOM 354 CD LYS A 25 -8.251 -7.112 -0.922 1.00 60.34 C ATOM 355 CE LYS A 25 -9.640 -7.383 -0.363 1.00 23.30 C ATOM 356 NZ LYS A 25 -10.487 -6.159 -0.369 1.00 14.11 N1+ ATOM 0 H LYS A 25 -6.290 -7.404 -2.605 1.00 34.14 H new ATOM 0 HA LYS A 25 -6.458 -4.813 -1.598 1.00 51.30 H new ATOM 0 HB2 LYS A 25 -5.513 -7.480 -0.556 1.00 53.41 H new ATOM 0 HB3 LYS A 25 -5.260 -6.049 0.424 1.00 53.41 H new ATOM 0 HG2 LYS A 25 -7.352 -7.212 1.023 1.00 72.41 H new ATOM 0 HG3 LYS A 25 -7.658 -5.581 0.459 1.00 72.41 H new ATOM 0 HD2 LYS A 25 -8.321 -6.399 -1.743 1.00 60.34 H new ATOM 0 HD3 LYS A 25 -7.838 -8.033 -1.334 1.00 60.34 H new ATOM 0 HE2 LYS A 25 -10.123 -8.162 -0.952 1.00 23.30 H new ATOM 0 HE3 LYS A 25 -9.554 -7.761 0.656 1.00 23.30 H new ATOM 0 HZ1 LYS A 25 -11.425 -6.384 0.019 1.00 14.11 H new ATOM 0 HZ2 LYS A 25 -10.039 -5.424 0.214 1.00 14.11 H new ATOM 0 HZ3 LYS A 25 -10.590 -5.813 -1.344 1.00 14.11 H new ATOM 366 N LEU A 26 -3.462 -5.699 -2.456 1.00 5.41 N ATOM 367 CA LEU A 26 -2.086 -5.238 -2.610 1.00 0.34 C ATOM 368 C LEU A 26 -1.995 -4.134 -3.659 1.00 41.01 C ATOM 369 O LEU A 26 -1.533 -3.030 -3.374 1.00 1.04 O ATOM 370 CB LEU A 26 -1.177 -6.405 -3.001 1.00 5.43 C ATOM 371 CG LEU A 26 0.255 -6.038 -3.394 1.00 14.41 C ATOM 372 CD1 LEU A 26 1.081 -5.716 -2.159 1.00 71.44 C ATOM 373 CD2 LEU A 26 0.894 -7.167 -4.189 1.00 24.24 C ATOM 0 H LEU A 26 -3.681 -6.551 -2.971 1.00 5.41 H new ATOM 0 HA LEU A 26 -1.756 -4.833 -1.654 1.00 0.34 H new ATOM 0 HB2 LEU A 26 -1.135 -7.103 -2.165 1.00 5.43 H new ATOM 0 HB3 LEU A 26 -1.637 -6.934 -3.835 1.00 5.43 H new ATOM 0 HG LEU A 26 0.224 -5.150 -4.025 1.00 14.41 H new ATOM 0 HD11 LEU A 26 2.097 -5.457 -2.458 1.00 71.44 H new ATOM 0 HD12 LEU A 26 0.633 -4.875 -1.631 1.00 71.44 H new ATOM 0 HD13 LEU A 26 1.107 -6.585 -1.502 1.00 71.44 H new ATOM 0 HD21 LEU A 26 1.912 -6.890 -4.461 1.00 24.24 H new ATOM 0 HD22 LEU A 26 0.914 -8.073 -3.583 1.00 24.24 H new ATOM 0 HD23 LEU A 26 0.314 -7.349 -5.094 1.00 24.24 H new ATOM 384 N ALA A 27 -2.440 -4.440 -4.873 1.00 15.10 N ATOM 385 CA ALA A 27 -2.413 -3.473 -5.963 1.00 14.02 C ATOM 386 C ALA A 27 -3.066 -2.159 -5.547 1.00 72.22 C ATOM 387 O ALA A 27 -2.773 -1.104 -6.110 1.00 54.03 O ATOM 388 CB ALA A 27 -3.106 -4.044 -7.192 1.00 12.52 C ATOM 0 H ALA A 27 -2.824 -5.350 -5.126 1.00 15.10 H new ATOM 0 HA ALA A 27 -1.371 -3.268 -6.209 1.00 14.02 H new ATOM 0 HB1 ALA A 27 -3.079 -3.311 -7.999 1.00 12.52 H new ATOM 0 HB2 ALA A 27 -2.594 -4.952 -7.509 1.00 12.52 H new ATOM 0 HB3 ALA A 27 -4.143 -4.278 -6.949 1.00 12.52 H new ATOM 394 N HIS A 28 -3.952 -2.230 -4.560 1.00 1.14 N ATOM 395 CA HIS A 28 -4.647 -1.045 -4.068 1.00 51.33 C ATOM 396 C HIS A 28 -3.655 0.062 -3.725 1.00 34.01 C ATOM 397 O HIS A 28 -3.986 1.245 -3.790 1.00 11.41 O ATOM 398 CB HIS A 28 -5.487 -1.393 -2.839 1.00 71.14 C ATOM 399 CG HIS A 28 -6.746 -2.135 -3.166 1.00 54.32 C ATOM 400 ND1 HIS A 28 -7.574 -2.674 -2.203 1.00 73.40 N ATOM 401 CD2 HIS A 28 -7.320 -2.426 -4.358 1.00 24.20 C ATOM 402 CE1 HIS A 28 -8.600 -3.265 -2.788 1.00 70.12 C ATOM 403 NE2 HIS A 28 -8.470 -3.129 -4.096 1.00 23.33 N ATOM 0 H HIS A 28 -4.206 -3.096 -4.084 1.00 1.14 H new ATOM 0 HA HIS A 28 -5.306 -0.686 -4.858 1.00 51.33 H new ATOM 0 HB2 HIS A 28 -4.887 -1.995 -2.157 1.00 71.14 H new ATOM 0 HB3 HIS A 28 -5.743 -0.474 -2.312 1.00 71.14 H new ATOM 0 HD2 HIS A 28 -6.943 -2.155 -5.333 1.00 24.20 H new ATOM 0 HE1 HIS A 28 -9.408 -3.773 -2.283 1.00 70.12 H new ATOM 0 HE2 HIS A 28 -9.118 -3.488 -4.797 1.00 23.33 H new ATOM 410 N GLN A 29 -2.439 -0.331 -3.358 1.00 14.03 N ATOM 411 CA GLN A 29 -1.401 0.629 -3.002 1.00 14.12 C ATOM 412 C GLN A 29 -0.411 0.808 -4.147 1.00 43.42 C ATOM 413 O GLN A 29 0.318 1.799 -4.201 1.00 31.40 O ATOM 414 CB GLN A 29 -0.665 0.171 -1.742 1.00 0.24 C ATOM 415 CG GLN A 29 0.095 -1.134 -1.920 1.00 55.04 C ATOM 416 CD GLN A 29 1.361 -1.191 -1.091 1.00 23.02 C ATOM 417 OE1 GLN A 29 2.417 -0.719 -1.515 1.00 3.53 O ATOM 418 NE2 GLN A 29 1.264 -1.770 0.100 1.00 60.33 N ATOM 0 H GLN A 29 -2.149 -1.307 -3.300 1.00 14.03 H new ATOM 0 HA GLN A 29 -1.879 1.589 -2.806 1.00 14.12 H new ATOM 0 HB2 GLN A 29 0.034 0.950 -1.437 1.00 0.24 H new ATOM 0 HB3 GLN A 29 -1.386 0.054 -0.933 1.00 0.24 H new ATOM 0 HG2 GLN A 29 -0.552 -1.967 -1.645 1.00 55.04 H new ATOM 0 HG3 GLN A 29 0.349 -1.261 -2.972 1.00 55.04 H new ATOM 0 HE21 GLN A 29 0.369 -2.148 0.412 1.00 60.33 H new ATOM 0 HE22 GLN A 29 2.084 -1.837 0.703 1.00 60.33 H new ATOM 425 N ILE A 30 -0.390 -0.155 -5.062 1.00 32.02 N ATOM 426 CA ILE A 30 0.511 -0.102 -6.207 1.00 34.03 C ATOM 427 C ILE A 30 0.349 1.206 -6.973 1.00 70.21 C ATOM 428 O ILE A 30 1.307 1.721 -7.551 1.00 32.13 O ATOM 429 CB ILE A 30 0.269 -1.281 -7.169 1.00 14.21 C ATOM 430 CG1 ILE A 30 1.130 -2.480 -6.768 1.00 65.32 C ATOM 431 CG2 ILE A 30 0.565 -0.864 -8.602 1.00 31.34 C ATOM 432 CD1 ILE A 30 1.119 -2.763 -5.282 1.00 14.23 C ATOM 0 H ILE A 30 -0.987 -0.982 -5.033 1.00 32.02 H new ATOM 0 HA ILE A 30 1.526 -0.167 -5.814 1.00 34.03 H new ATOM 0 HB ILE A 30 -0.779 -1.574 -7.106 1.00 14.21 H new ATOM 0 HG12 ILE A 30 0.778 -3.364 -7.300 1.00 65.32 H new ATOM 0 HG13 ILE A 30 2.157 -2.303 -7.088 1.00 65.32 H new ATOM 0 HG21 ILE A 30 0.390 -1.707 -9.270 1.00 31.34 H new ATOM 0 HG22 ILE A 30 -0.087 -0.037 -8.882 1.00 31.34 H new ATOM 0 HG23 ILE A 30 1.605 -0.548 -8.682 1.00 31.34 H new ATOM 0 HD11 ILE A 30 1.751 -3.626 -5.071 1.00 14.23 H new ATOM 0 HD12 ILE A 30 1.499 -1.895 -4.743 1.00 14.23 H new ATOM 0 HD13 ILE A 30 0.099 -2.972 -4.959 1.00 14.23 H new ATOM 443 N TYR A 31 -0.867 1.739 -6.972 1.00 22.10 N ATOM 444 CA TYR A 31 -1.154 2.988 -7.668 1.00 2.43 C ATOM 445 C TYR A 31 -1.354 4.130 -6.677 1.00 1.34 C ATOM 446 O TYR A 31 -1.893 5.181 -7.024 1.00 64.24 O ATOM 447 CB TYR A 31 -2.400 2.834 -8.543 1.00 13.04 C ATOM 448 CG TYR A 31 -3.599 2.291 -7.799 1.00 4.24 C ATOM 449 CD1 TYR A 31 -4.389 3.122 -7.014 1.00 12.52 C ATOM 450 CD2 TYR A 31 -3.941 0.947 -7.880 1.00 34.34 C ATOM 451 CE1 TYR A 31 -5.485 2.631 -6.332 1.00 72.50 C ATOM 452 CE2 TYR A 31 -5.037 0.446 -7.202 1.00 42.33 C ATOM 453 CZ TYR A 31 -5.805 1.292 -6.429 1.00 12.30 C ATOM 454 OH TYR A 31 -6.896 0.798 -5.752 1.00 12.44 O ATOM 0 H TYR A 31 -1.670 1.326 -6.497 1.00 22.10 H new ATOM 0 HA TYR A 31 -0.300 3.226 -8.302 1.00 2.43 H new ATOM 0 HB2 TYR A 31 -2.656 3.804 -8.970 1.00 13.04 H new ATOM 0 HB3 TYR A 31 -2.169 2.170 -9.376 1.00 13.04 H new ATOM 0 HD1 TYR A 31 -4.142 4.170 -6.936 1.00 12.52 H new ATOM 0 HD2 TYR A 31 -3.340 0.282 -8.483 1.00 34.34 H new ATOM 0 HE1 TYR A 31 -6.088 3.291 -5.726 1.00 72.50 H new ATOM 0 HE2 TYR A 31 -5.290 -0.601 -7.277 1.00 42.33 H new ATOM 0 HH TYR A 31 -7.127 -0.086 -6.105 1.00 12.44 H new ATOM 463 N GLN A 32 -0.915 3.916 -5.441 1.00 24.34 N ATOM 464 CA GLN A 32 -1.045 4.927 -4.398 1.00 62.42 C ATOM 465 C GLN A 32 0.249 5.720 -4.244 1.00 60.12 C ATOM 466 O GLN A 32 0.229 6.899 -3.888 1.00 33.43 O ATOM 467 CB GLN A 32 -1.417 4.272 -3.067 1.00 2.32 C ATOM 468 CG GLN A 32 -2.912 4.063 -2.889 1.00 14.34 C ATOM 469 CD GLN A 32 -3.259 3.425 -1.558 1.00 43.15 C ATOM 470 OE1 GLN A 32 -2.690 3.956 -0.482 1.00 53.24 O flip ATOM 471 NE2 GLN A 32 -4.028 2.466 -1.497 1.00 15.04 N flip ATOM 0 H GLN A 32 -0.466 3.052 -5.137 1.00 24.34 H new ATOM 0 HA GLN A 32 -1.838 5.615 -4.691 1.00 62.42 H new ATOM 0 HB2 GLN A 32 -0.912 3.309 -2.992 1.00 2.32 H new ATOM 0 HB3 GLN A 32 -1.045 4.891 -2.250 1.00 2.32 H new ATOM 0 HG2 GLN A 32 -3.421 5.023 -2.971 1.00 14.34 H new ATOM 0 HG3 GLN A 32 -3.286 3.434 -3.697 1.00 14.34 H new ATOM 0 HE21 GLN A 32 -4.443 2.090 -2.350 1.00 15.04 H new ATOM 0 HE22 GLN A 32 -4.251 2.047 -0.594 1.00 15.04 H new ATOM 478 N PHE A 33 1.374 5.065 -4.514 1.00 14.12 N ATOM 479 CA PHE A 33 2.678 5.708 -4.404 1.00 40.41 C ATOM 480 C PHE A 33 3.088 6.336 -5.733 1.00 2.33 C ATOM 481 O PHE A 33 4.005 7.157 -5.789 1.00 32.23 O ATOM 482 CB PHE A 33 3.735 4.694 -3.958 1.00 14.40 C ATOM 483 CG PHE A 33 4.113 3.713 -5.031 1.00 1.14 C ATOM 484 CD1 PHE A 33 5.117 4.012 -5.938 1.00 43.31 C ATOM 485 CD2 PHE A 33 3.467 2.492 -5.131 1.00 2.42 C ATOM 486 CE1 PHE A 33 5.467 3.112 -6.926 1.00 70.44 C ATOM 487 CE2 PHE A 33 3.814 1.587 -6.117 1.00 13.01 C ATOM 488 CZ PHE A 33 4.815 1.897 -7.015 1.00 24.34 C ATOM 0 H PHE A 33 1.408 4.090 -4.810 1.00 14.12 H new ATOM 0 HA PHE A 33 2.604 6.498 -3.656 1.00 40.41 H new ATOM 0 HB2 PHE A 33 4.628 5.230 -3.635 1.00 14.40 H new ATOM 0 HB3 PHE A 33 3.361 4.148 -3.092 1.00 14.40 H new ATOM 0 HD1 PHE A 33 5.632 4.959 -5.872 1.00 43.31 H new ATOM 0 HD2 PHE A 33 2.683 2.244 -4.431 1.00 2.42 H new ATOM 0 HE1 PHE A 33 6.250 3.358 -7.628 1.00 70.44 H new ATOM 0 HE2 PHE A 33 3.302 0.638 -6.184 1.00 13.01 H new ATOM 0 HZ PHE A 33 5.088 1.191 -7.786 1.00 24.34 H new ATOM 497 N THR A 34 2.403 5.945 -6.802 1.00 72.14 N ATOM 498 CA THR A 34 2.696 6.466 -8.131 1.00 51.42 C ATOM 499 C THR A 34 1.494 7.206 -8.709 1.00 75.31 C ATOM 500 O THR A 34 1.633 8.290 -9.275 1.00 64.23 O ATOM 501 CB THR A 34 3.106 5.341 -9.100 1.00 33.44 C ATOM 502 OG1 THR A 34 3.086 5.823 -10.447 1.00 65.43 O ATOM 503 CG2 THR A 34 2.172 4.148 -8.968 1.00 60.43 C ATOM 0 H THR A 34 1.640 5.268 -6.773 1.00 72.14 H new ATOM 0 HA THR A 34 3.529 7.160 -8.020 1.00 51.42 H new ATOM 0 HB THR A 34 4.116 5.021 -8.845 1.00 33.44 H new ATOM 0 HG1 THR A 34 3.349 5.102 -11.056 1.00 65.43 H new ATOM 0 HG21 THR A 34 2.481 3.366 -9.662 1.00 60.43 H new ATOM 0 HG22 THR A 34 2.213 3.765 -7.948 1.00 60.43 H new ATOM 0 HG23 THR A 34 1.153 4.457 -9.199 1.00 60.43 H new ATOM 511 N ASP A 35 0.315 6.612 -8.563 1.00 31.11 N ATOM 512 CA ASP A 35 -0.913 7.215 -9.069 1.00 54.05 C ATOM 513 C ASP A 35 -0.828 7.437 -10.576 1.00 52.24 C ATOM 514 O ASP A 35 -0.264 8.428 -11.038 1.00 45.30 O ATOM 515 CB ASP A 35 -1.184 8.543 -8.361 1.00 30.22 C ATOM 516 CG ASP A 35 -2.377 9.276 -8.940 1.00 41.23 C ATOM 517 OD1 ASP A 35 -3.457 8.659 -9.049 1.00 63.42 O ATOM 518 OD2 ASP A 35 -2.232 10.467 -9.286 1.00 63.11 O ATOM 0 H ASP A 35 0.183 5.714 -8.098 1.00 31.11 H new ATOM 0 HA ASP A 35 -1.736 6.529 -8.866 1.00 54.05 H new ATOM 0 HB2 ASP A 35 -1.355 8.357 -7.301 1.00 30.22 H new ATOM 0 HB3 ASP A 35 -0.301 9.177 -8.435 1.00 30.22 H new