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= -0.137 X(o=-0.35,f=-0.22) USER MOD Set 1.2: A 31 TYR OH : rot 165:sc= -0.218 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 180:sc= -1.89! USER MOD Single : A 22 THR OG1 : rot 130:sc= 1.21 USER MOD Single : A 24 GLN : amide:sc= -0.0936 X(o=-0.094,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -126:sc= 1 (180deg=-3.1!) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.0417 K(o=-0.042,f=-1.4) USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.09 USER MOD ----------------------------------------------------------------- ATOM 233 N ARG A 17 -4.079 -16.259 -1.841 1.00 23.01 N ATOM 234 CA ARG A 17 -4.583 -16.111 -3.201 1.00 10.54 C ATOM 235 C ARG A 17 -5.804 -15.196 -3.230 1.00 73.14 C ATOM 236 O ARG A 17 -5.921 -14.327 -4.095 1.00 22.32 O ATOM 237 CB ARG A 17 -4.942 -17.477 -3.787 1.00 31.51 C ATOM 238 CG ARG A 17 -4.426 -17.688 -5.201 1.00 31.32 C ATOM 239 CD ARG A 17 -5.069 -16.718 -6.179 1.00 33.32 C ATOM 240 NE ARG A 17 -5.910 -17.404 -7.157 1.00 1.11 N ATOM 241 CZ ARG A 17 -5.431 -18.180 -8.123 1.00 42.41 C ATOM 242 NH1 ARG A 17 -4.123 -18.367 -8.240 1.00 14.50 N ATOM 243 NH2 ARG A 17 -6.260 -18.769 -8.974 1.00 75.01 N ATOM 0 HA ARG A 17 -3.797 -15.660 -3.806 1.00 10.54 H new ATOM 0 HB2 ARG A 17 -4.538 -18.257 -3.142 1.00 31.51 H new ATOM 0 HB3 ARG A 17 -6.026 -17.591 -3.784 1.00 31.51 H new ATOM 0 HG2 ARG A 17 -3.344 -17.559 -5.218 1.00 31.32 H new ATOM 0 HG3 ARG A 17 -4.630 -18.712 -5.515 1.00 31.32 H new ATOM 0 HD2 ARG A 17 -5.670 -15.994 -5.629 1.00 33.32 H new ATOM 0 HD3 ARG A 17 -4.291 -16.158 -6.699 1.00 33.32 H new ATOM 0 HE ARG A 17 -6.921 -17.280 -7.095 1.00 1.11 H new ATOM 0 HH11 ARG A 17 -3.483 -17.915 -7.587 1.00 14.50 H new ATOM 0 HH12 ARG A 17 -3.757 -18.963 -8.982 1.00 14.50 H new ATOM 0 HH21 ARG A 17 -7.266 -18.626 -8.887 1.00 75.01 H new ATOM 0 HH22 ARG A 17 -5.891 -19.365 -9.715 1.00 75.01 H new ATOM 254 N PHE A 18 -6.713 -15.400 -2.282 1.00 10.23 N ATOM 255 CA PHE A 18 -7.926 -14.594 -2.200 1.00 72.53 C ATOM 256 C PHE A 18 -8.547 -14.686 -0.809 1.00 24.03 C ATOM 257 O PHE A 18 -8.301 -15.637 -0.069 1.00 11.22 O ATOM 258 CB PHE A 18 -8.938 -15.051 -3.253 1.00 72.33 C ATOM 259 CG PHE A 18 -8.752 -14.393 -4.589 1.00 41.30 C ATOM 260 CD1 PHE A 18 -8.744 -13.011 -4.701 1.00 35.11 C ATOM 261 CD2 PHE A 18 -8.583 -15.153 -5.735 1.00 72.11 C ATOM 262 CE1 PHE A 18 -8.574 -12.402 -5.930 1.00 34.52 C ATOM 263 CE2 PHE A 18 -8.412 -14.550 -6.967 1.00 31.41 C ATOM 264 CZ PHE A 18 -8.406 -13.172 -7.064 1.00 10.13 C ATOM 0 H PHE A 18 -6.633 -16.116 -1.560 1.00 10.23 H new ATOM 0 HA PHE A 18 -7.656 -13.555 -2.391 1.00 72.53 H new ATOM 0 HB2 PHE A 18 -8.860 -16.131 -3.375 1.00 72.33 H new ATOM 0 HB3 PHE A 18 -9.945 -14.843 -2.892 1.00 72.33 H new ATOM 0 HD1 PHE A 18 -8.872 -12.403 -3.817 1.00 35.11 H new ATOM 0 HD2 PHE A 18 -8.585 -16.231 -5.665 1.00 72.11 H new ATOM 0 HE1 PHE A 18 -8.573 -11.325 -6.003 1.00 34.52 H new ATOM 0 HE2 PHE A 18 -8.283 -15.155 -7.852 1.00 31.41 H new ATOM 0 HZ PHE A 18 -8.270 -12.698 -8.025 1.00 10.13 H new ATOM 273 N GLY A 19 -9.352 -13.687 -0.460 1.00 43.10 N ATOM 274 CA GLY A 19 -9.994 -13.672 0.841 1.00 41.12 C ATOM 275 C GLY A 19 -9.713 -12.397 1.612 1.00 52.22 C ATOM 276 O GLY A 19 -10.333 -11.362 1.364 1.00 61.21 O ATOM 0 H GLY A 19 -9.571 -12.888 -1.055 1.00 43.10 H new ATOM 0 HA2 GLY A 19 -11.070 -13.786 0.713 1.00 41.12 H new ATOM 0 HA3 GLY A 19 -9.650 -14.528 1.422 1.00 41.12 H new ATOM 280 N THR A 20 -8.776 -12.471 2.552 1.00 4.22 N ATOM 281 CA THR A 20 -8.415 -11.316 3.364 1.00 12.52 C ATOM 282 C THR A 20 -7.459 -10.394 2.616 1.00 62.05 C ATOM 283 O THR A 20 -7.489 -9.176 2.791 1.00 13.23 O ATOM 284 CB THR A 20 -7.764 -11.743 4.693 1.00 40.23 C ATOM 285 OG1 THR A 20 -7.330 -10.588 5.420 1.00 32.22 O ATOM 286 CG2 THR A 20 -6.580 -12.665 4.443 1.00 54.12 C ATOM 0 H THR A 20 -8.253 -13.319 2.770 1.00 4.22 H new ATOM 0 HA THR A 20 -9.340 -10.780 3.577 1.00 12.52 H new ATOM 0 HB THR A 20 -8.508 -12.282 5.280 1.00 40.23 H new ATOM 0 HG1 THR A 20 -6.919 -10.868 6.264 1.00 32.22 H new ATOM 0 HG21 THR A 20 -6.136 -12.954 5.396 1.00 54.12 H new ATOM 0 HG22 THR A 20 -6.918 -13.557 3.915 1.00 54.12 H new ATOM 0 HG23 THR A 20 -5.836 -12.146 3.838 1.00 54.12 H new ATOM 294 N CYS A 21 -6.611 -10.982 1.779 1.00 72.23 N ATOM 295 CA CYS A 21 -5.645 -10.216 1.003 1.00 3.41 C ATOM 296 C CYS A 21 -5.409 -10.858 -0.361 1.00 13.04 C ATOM 297 O CYS A 21 -5.560 -12.069 -0.524 1.00 20.24 O ATOM 298 CB CYS A 21 -4.321 -10.105 1.762 1.00 1.24 C ATOM 299 SG CYS A 21 -3.755 -11.670 2.501 1.00 32.52 S ATOM 0 H CYS A 21 -6.574 -11.989 1.621 1.00 72.23 H new ATOM 0 HA CYS A 21 -6.053 -9.217 0.849 1.00 3.41 H new ATOM 0 HB2 CYS A 21 -3.553 -9.739 1.080 1.00 1.24 H new ATOM 0 HB3 CYS A 21 -4.428 -9.361 2.551 1.00 1.24 H new ATOM 0 HG CYS A 21 -2.628 -11.476 3.119 1.00 32.52 H new ATOM 303 N THR A 22 -5.039 -10.038 -1.340 1.00 4.13 N ATOM 304 CA THR A 22 -4.782 -10.525 -2.689 1.00 13.33 C ATOM 305 C THR A 22 -4.260 -9.408 -3.586 1.00 73.54 C ATOM 306 O THR A 22 -4.111 -8.267 -3.151 1.00 63.14 O ATOM 307 CB THR A 22 -6.053 -11.124 -3.320 1.00 15.31 C ATOM 308 OG1 THR A 22 -5.725 -11.793 -4.543 1.00 4.41 O ATOM 309 CG2 THR A 22 -7.086 -10.040 -3.591 1.00 33.32 C ATOM 0 H THR A 22 -4.911 -9.033 -1.223 1.00 4.13 H new ATOM 0 HA THR A 22 -4.024 -11.304 -2.606 1.00 13.33 H new ATOM 0 HB THR A 22 -6.477 -11.841 -2.617 1.00 15.31 H new ATOM 0 HG1 THR A 22 -6.110 -12.694 -4.536 1.00 4.41 H new ATOM 0 HG21 THR A 22 -7.975 -10.487 -4.037 1.00 33.32 H new ATOM 0 HG22 THR A 22 -7.356 -9.552 -2.654 1.00 33.32 H new ATOM 0 HG23 THR A 22 -6.668 -9.303 -4.277 1.00 33.32 H new ATOM 317 N VAL A 23 -3.985 -9.745 -4.843 1.00 74.32 N ATOM 318 CA VAL A 23 -3.481 -8.771 -5.803 1.00 51.11 C ATOM 319 C VAL A 23 -4.354 -7.521 -5.826 1.00 51.33 C ATOM 320 O VAL A 23 -3.871 -6.421 -6.090 1.00 43.43 O ATOM 321 CB VAL A 23 -3.416 -9.364 -7.223 1.00 45.13 C ATOM 322 CG1 VAL A 23 -2.662 -10.685 -7.215 1.00 60.14 C ATOM 323 CG2 VAL A 23 -4.815 -9.542 -7.791 1.00 34.12 C ATOM 0 H VAL A 23 -4.103 -10.686 -5.219 1.00 74.32 H new ATOM 0 HA VAL A 23 -2.474 -8.503 -5.483 1.00 51.11 H new ATOM 0 HB VAL A 23 -2.875 -8.668 -7.864 1.00 45.13 H new ATOM 0 HG11 VAL A 23 -2.626 -11.089 -8.227 1.00 60.14 H new ATOM 0 HG12 VAL A 23 -1.647 -10.522 -6.853 1.00 60.14 H new ATOM 0 HG13 VAL A 23 -3.172 -11.391 -6.560 1.00 60.14 H new ATOM 0 HG21 VAL A 23 -4.749 -9.962 -8.795 1.00 34.12 H new ATOM 0 HG22 VAL A 23 -5.384 -10.217 -7.152 1.00 34.12 H new ATOM 0 HG23 VAL A 23 -5.316 -8.575 -7.834 1.00 34.12 H new ATOM 333 N GLN A 24 -5.641 -7.699 -5.547 1.00 11.24 N ATOM 334 CA GLN A 24 -6.581 -6.585 -5.536 1.00 11.13 C ATOM 335 C GLN A 24 -6.306 -5.651 -4.362 1.00 24.54 C ATOM 336 O GLN A 24 -6.182 -4.438 -4.535 1.00 24.13 O ATOM 337 CB GLN A 24 -8.019 -7.103 -5.463 1.00 45.34 C ATOM 338 CG GLN A 24 -8.714 -7.157 -6.814 1.00 32.11 C ATOM 339 CD GLN A 24 -9.731 -8.278 -6.902 1.00 33.11 C ATOM 340 OE1 GLN A 24 -10.896 -8.104 -6.544 1.00 73.14 O ATOM 341 NE2 GLN A 24 -9.294 -9.438 -7.380 1.00 40.44 N ATOM 0 H GLN A 24 -6.056 -8.604 -5.326 1.00 11.24 H new ATOM 0 HA GLN A 24 -6.450 -6.025 -6.462 1.00 11.13 H new ATOM 0 HB2 GLN A 24 -8.015 -8.101 -5.025 1.00 45.34 H new ATOM 0 HB3 GLN A 24 -8.594 -6.463 -4.793 1.00 45.34 H new ATOM 0 HG2 GLN A 24 -9.211 -6.205 -7.001 1.00 32.11 H new ATOM 0 HG3 GLN A 24 -7.967 -7.286 -7.598 1.00 32.11 H new ATOM 0 HE21 GLN A 24 -8.320 -9.538 -7.665 1.00 40.44 H new ATOM 0 HE22 GLN A 24 -9.933 -10.229 -7.462 1.00 40.44 H new ATOM 348 N LYS A 25 -6.211 -6.224 -3.167 1.00 23.14 N ATOM 349 CA LYS A 25 -5.948 -5.444 -1.963 1.00 51.02 C ATOM 350 C LYS A 25 -4.516 -4.919 -1.955 1.00 63.01 C ATOM 351 O LYS A 25 -4.216 -3.912 -1.313 1.00 51.34 O ATOM 352 CB LYS A 25 -6.197 -6.295 -0.715 1.00 10.51 C ATOM 353 CG LYS A 25 -7.648 -6.711 -0.543 1.00 42.22 C ATOM 354 CD LYS A 25 -7.935 -8.032 -1.236 1.00 3.30 C ATOM 355 CE LYS A 25 -9.264 -8.620 -0.788 1.00 12.42 C ATOM 356 NZ LYS A 25 -9.300 -8.852 0.683 1.00 53.11 N1+ ATOM 0 H LYS A 25 -6.312 -7.226 -3.006 1.00 23.14 H new ATOM 0 HA LYS A 25 -6.628 -4.592 -1.957 1.00 51.02 H new ATOM 0 HB2 LYS A 25 -5.575 -7.189 -0.765 1.00 10.51 H new ATOM 0 HB3 LYS A 25 -5.881 -5.735 0.165 1.00 10.51 H new ATOM 0 HG2 LYS A 25 -7.879 -6.798 0.519 1.00 42.22 H new ATOM 0 HG3 LYS A 25 -8.300 -5.937 -0.948 1.00 42.22 H new ATOM 0 HD2 LYS A 25 -7.948 -7.882 -2.316 1.00 3.30 H new ATOM 0 HD3 LYS A 25 -7.133 -8.738 -1.022 1.00 3.30 H new ATOM 0 HE2 LYS A 25 -10.073 -7.946 -1.069 1.00 12.42 H new ATOM 0 HE3 LYS A 25 -9.439 -9.562 -1.309 1.00 12.42 H new ATOM 0 HZ1 LYS A 25 -9.558 -9.842 0.872 1.00 53.11 H new ATOM 0 HZ2 LYS A 25 -8.363 -8.655 1.089 1.00 53.11 H new ATOM 0 HZ3 LYS A 25 -10.004 -8.221 1.117 1.00 53.11 H new ATOM 366 N LEU A 26 -3.635 -5.607 -2.674 1.00 71.11 N ATOM 367 CA LEU A 26 -2.233 -5.210 -2.751 1.00 73.04 C ATOM 368 C LEU A 26 -2.040 -4.091 -3.770 1.00 53.44 C ATOM 369 O LEU A 26 -1.341 -3.113 -3.508 1.00 72.11 O ATOM 370 CB LEU A 26 -1.362 -6.410 -3.124 1.00 30.13 C ATOM 371 CG LEU A 26 0.060 -6.090 -3.586 1.00 52.11 C ATOM 372 CD1 LEU A 26 0.870 -5.495 -2.445 1.00 4.05 C ATOM 373 CD2 LEU A 26 0.738 -7.339 -4.129 1.00 71.21 C ATOM 0 H LEU A 26 -3.867 -6.442 -3.212 1.00 71.11 H new ATOM 0 HA LEU A 26 -1.931 -4.841 -1.771 1.00 73.04 H new ATOM 0 HB2 LEU A 26 -1.301 -7.072 -2.260 1.00 30.13 H new ATOM 0 HB3 LEU A 26 -1.864 -6.965 -3.917 1.00 30.13 H new ATOM 0 HG LEU A 26 0.004 -5.354 -4.388 1.00 52.11 H new ATOM 0 HD11 LEU A 26 1.879 -5.274 -2.792 1.00 4.05 H new ATOM 0 HD12 LEU A 26 0.395 -4.576 -2.102 1.00 4.05 H new ATOM 0 HD13 LEU A 26 0.918 -6.208 -1.622 1.00 4.05 H new ATOM 0 HD21 LEU A 26 1.749 -7.092 -4.453 1.00 71.21 H new ATOM 0 HD22 LEU A 26 0.782 -8.098 -3.348 1.00 71.21 H new ATOM 0 HD23 LEU A 26 0.169 -7.723 -4.976 1.00 71.21 H new ATOM 384 N ALA A 27 -2.667 -4.242 -4.933 1.00 52.11 N ATOM 385 CA ALA A 27 -2.568 -3.243 -5.989 1.00 43.31 C ATOM 386 C ALA A 27 -3.083 -1.888 -5.515 1.00 23.23 C ATOM 387 O ALA A 27 -2.780 -0.853 -6.109 1.00 62.52 O ATOM 388 CB ALA A 27 -3.336 -3.699 -7.221 1.00 2.34 C ATOM 0 H ALA A 27 -3.249 -5.047 -5.167 1.00 52.11 H new ATOM 0 HA ALA A 27 -1.516 -3.131 -6.250 1.00 43.31 H new ATOM 0 HB1 ALA A 27 -3.253 -2.943 -8.002 1.00 2.34 H new ATOM 0 HB2 ALA A 27 -2.920 -4.640 -7.581 1.00 2.34 H new ATOM 0 HB3 ALA A 27 -4.386 -3.841 -6.963 1.00 2.34 H new ATOM 394 N HIS A 28 -3.864 -1.902 -4.439 1.00 4.55 N ATOM 395 CA HIS A 28 -4.422 -0.673 -3.883 1.00 71.24 C ATOM 396 C HIS A 28 -3.322 0.350 -3.614 1.00 32.31 C ATOM 397 O HIS A 28 -3.568 1.555 -3.622 1.00 62.13 O ATOM 398 CB HIS A 28 -5.185 -0.972 -2.593 1.00 22.23 C ATOM 399 CG HIS A 28 -6.628 -1.305 -2.813 1.00 42.45 C ATOM 400 ND1 HIS A 28 -7.564 -1.303 -1.801 1.00 62.14 N ATOM 401 CD2 HIS A 28 -7.295 -1.650 -3.940 1.00 25.42 C ATOM 402 CE1 HIS A 28 -8.743 -1.635 -2.295 1.00 13.34 C ATOM 403 NE2 HIS A 28 -8.607 -1.850 -3.591 1.00 72.33 N ATOM 0 H HIS A 28 -4.125 -2.750 -3.935 1.00 4.55 H new ATOM 0 HA HIS A 28 -5.113 -0.253 -4.614 1.00 71.24 H new ATOM 0 HB2 HIS A 28 -4.703 -1.804 -2.080 1.00 22.23 H new ATOM 0 HB3 HIS A 28 -5.117 -0.108 -1.932 1.00 22.23 H new ATOM 0 HD2 HIS A 28 -6.873 -1.749 -4.929 1.00 25.42 H new ATOM 0 HE1 HIS A 28 -9.662 -1.717 -1.734 1.00 13.34 H new ATOM 0 HE2 HIS A 28 -9.356 -2.121 -4.229 1.00 72.33 H new ATOM 410 N GLN A 29 -2.111 -0.142 -3.373 1.00 24.34 N ATOM 411 CA GLN A 29 -0.974 0.730 -3.098 1.00 41.03 C ATOM 412 C GLN A 29 -0.094 0.882 -4.334 1.00 13.50 C ATOM 413 O GLN A 29 0.680 1.834 -4.444 1.00 11.42 O ATOM 414 CB GLN A 29 -0.149 0.176 -1.935 1.00 42.11 C ATOM 415 CG GLN A 29 0.407 -1.216 -2.192 1.00 12.43 C ATOM 416 CD GLN A 29 1.736 -1.449 -1.502 1.00 32.23 C ATOM 417 OE1 GLN A 29 2.798 -1.261 -2.096 1.00 44.24 O ATOM 418 NE2 GLN A 29 1.685 -1.861 -0.241 1.00 21.21 N ATOM 0 H GLN A 29 -1.892 -1.138 -3.362 1.00 24.34 H new ATOM 0 HA GLN A 29 -1.359 1.713 -2.825 1.00 41.03 H new ATOM 0 HB2 GLN A 29 0.678 0.856 -1.730 1.00 42.11 H new ATOM 0 HB3 GLN A 29 -0.770 0.151 -1.040 1.00 42.11 H new ATOM 0 HG2 GLN A 29 -0.312 -1.960 -1.848 1.00 12.43 H new ATOM 0 HG3 GLN A 29 0.528 -1.362 -3.265 1.00 12.43 H new ATOM 0 HE21 GLN A 29 0.783 -2.004 0.213 1.00 21.21 H new ATOM 0 HE22 GLN A 29 2.548 -2.034 0.274 1.00 21.21 H new ATOM 425 N ILE A 30 -0.217 -0.061 -5.263 1.00 3.13 N ATOM 426 CA ILE A 30 0.567 -0.030 -6.490 1.00 41.13 C ATOM 427 C ILE A 30 0.408 1.304 -7.210 1.00 43.23 C ATOM 428 O ILE A 30 1.336 1.783 -7.864 1.00 63.32 O ATOM 429 CB ILE A 30 0.160 -1.167 -7.447 1.00 24.22 C ATOM 430 CG1 ILE A 30 0.972 -2.430 -7.147 1.00 13.51 C ATOM 431 CG2 ILE A 30 0.354 -0.738 -8.893 1.00 54.15 C ATOM 432 CD1 ILE A 30 1.102 -2.728 -5.669 1.00 53.11 C ATOM 0 H ILE A 30 -0.852 -0.855 -5.188 1.00 3.13 H new ATOM 0 HA ILE A 30 1.610 -0.163 -6.201 1.00 41.13 H new ATOM 0 HB ILE A 30 -0.896 -1.390 -7.294 1.00 24.22 H new ATOM 0 HG12 ILE A 30 0.502 -3.280 -7.641 1.00 13.51 H new ATOM 0 HG13 ILE A 30 1.968 -2.323 -7.577 1.00 13.51 H new ATOM 0 HG21 ILE A 30 0.062 -1.552 -9.556 1.00 54.15 H new ATOM 0 HG22 ILE A 30 -0.263 0.137 -9.099 1.00 54.15 H new ATOM 0 HG23 ILE A 30 1.402 -0.491 -9.062 1.00 54.15 H new ATOM 0 HD11 ILE A 30 1.689 -3.636 -5.531 1.00 53.11 H new ATOM 0 HD12 ILE A 30 1.600 -1.895 -5.172 1.00 53.11 H new ATOM 0 HD13 ILE A 30 0.111 -2.868 -5.237 1.00 53.11 H new ATOM 443 N TYR A 31 -0.771 1.902 -7.085 1.00 3.10 N ATOM 444 CA TYR A 31 -1.051 3.182 -7.724 1.00 52.13 C ATOM 445 C TYR A 31 -1.104 4.306 -6.693 1.00 72.45 C ATOM 446 O TYR A 31 -1.602 5.396 -6.973 1.00 64.03 O ATOM 447 CB TYR A 31 -2.374 3.115 -8.490 1.00 70.40 C ATOM 448 CG TYR A 31 -3.538 2.645 -7.647 1.00 23.42 C ATOM 449 CD1 TYR A 31 -4.203 3.519 -6.796 1.00 61.51 C ATOM 450 CD2 TYR A 31 -3.972 1.326 -7.701 1.00 11.23 C ATOM 451 CE1 TYR A 31 -5.266 3.094 -6.024 1.00 71.44 C ATOM 452 CE2 TYR A 31 -5.036 0.892 -6.933 1.00 44.14 C ATOM 453 CZ TYR A 31 -5.680 1.780 -6.096 1.00 42.13 C ATOM 454 OH TYR A 31 -6.738 1.351 -5.330 1.00 31.55 O ATOM 0 H TYR A 31 -1.549 1.521 -6.547 1.00 3.10 H new ATOM 0 HA TYR A 31 -0.243 3.394 -8.425 1.00 52.13 H new ATOM 0 HB2 TYR A 31 -2.602 4.102 -8.892 1.00 70.40 H new ATOM 0 HB3 TYR A 31 -2.258 2.444 -9.341 1.00 70.40 H new ATOM 0 HD1 TYR A 31 -3.883 4.549 -6.737 1.00 61.51 H new ATOM 0 HD2 TYR A 31 -3.469 0.628 -8.354 1.00 11.23 H new ATOM 0 HE1 TYR A 31 -5.771 3.787 -5.367 1.00 71.44 H new ATOM 0 HE2 TYR A 31 -5.361 -0.136 -6.988 1.00 44.14 H new ATOM 0 HH TYR A 31 -7.054 0.486 -5.664 1.00 31.55 H new ATOM 463 N GLN A 32 -0.586 4.030 -5.501 1.00 1.11 N ATOM 464 CA GLN A 32 -0.573 5.017 -4.428 1.00 72.00 C ATOM 465 C GLN A 32 0.763 5.751 -4.379 1.00 31.42 C ATOM 466 O GLN A 32 0.828 6.919 -3.997 1.00 14.54 O ATOM 467 CB GLN A 32 -0.849 4.343 -3.082 1.00 64.43 C ATOM 468 CG GLN A 32 -2.325 4.106 -2.811 1.00 53.43 C ATOM 469 CD GLN A 32 -3.001 5.306 -2.175 1.00 32.45 C ATOM 470 OE1 GLN A 32 -2.392 6.364 -2.015 1.00 22.41 O ATOM 471 NE2 GLN A 32 -4.267 5.146 -1.808 1.00 65.11 N ATOM 0 H GLN A 32 -0.170 3.132 -5.254 1.00 1.11 H new ATOM 0 HA GLN A 32 -1.359 5.745 -4.629 1.00 72.00 H new ATOM 0 HB2 GLN A 32 -0.324 3.388 -3.049 1.00 64.43 H new ATOM 0 HB3 GLN A 32 -0.437 4.961 -2.284 1.00 64.43 H new ATOM 0 HG2 GLN A 32 -2.828 3.864 -3.747 1.00 53.43 H new ATOM 0 HG3 GLN A 32 -2.436 3.242 -2.156 1.00 53.43 H new ATOM 0 HE21 GLN A 32 -4.733 4.251 -1.960 1.00 65.11 H new ATOM 0 HE22 GLN A 32 -4.774 5.918 -1.374 1.00 65.11 H new ATOM 478 N PHE A 33 1.828 5.058 -4.767 1.00 73.30 N ATOM 479 CA PHE A 33 3.163 5.643 -4.766 1.00 25.34 C ATOM 480 C PHE A 33 3.472 6.298 -6.109 1.00 35.01 C ATOM 481 O PHE A 33 4.485 6.980 -6.262 1.00 10.50 O ATOM 482 CB PHE A 33 4.212 4.573 -4.454 1.00 70.15 C ATOM 483 CG PHE A 33 4.427 3.599 -5.579 1.00 3.43 C ATOM 484 CD1 PHE A 33 5.312 3.891 -6.604 1.00 64.44 C ATOM 485 CD2 PHE A 33 3.745 2.394 -5.610 1.00 10.13 C ATOM 486 CE1 PHE A 33 5.512 2.999 -7.641 1.00 22.44 C ATOM 487 CE2 PHE A 33 3.941 1.498 -6.644 1.00 33.23 C ATOM 488 CZ PHE A 33 4.826 1.800 -7.659 1.00 72.40 C ATOM 0 H PHE A 33 1.792 4.090 -5.086 1.00 73.30 H new ATOM 0 HA PHE A 33 3.195 6.410 -3.992 1.00 25.34 H new ATOM 0 HB2 PHE A 33 5.158 5.060 -4.220 1.00 70.15 H new ATOM 0 HB3 PHE A 33 3.907 4.025 -3.563 1.00 70.15 H new ATOM 0 HD1 PHE A 33 5.852 4.826 -6.593 1.00 64.44 H new ATOM 0 HD2 PHE A 33 3.052 2.152 -4.818 1.00 10.13 H new ATOM 0 HE1 PHE A 33 6.203 3.239 -8.435 1.00 22.44 H new ATOM 0 HE2 PHE A 33 3.402 0.562 -6.658 1.00 33.23 H new ATOM 0 HZ PHE A 33 4.982 1.100 -8.466 1.00 72.40 H new ATOM 497 N THR A 34 2.590 6.085 -7.080 1.00 73.41 N ATOM 498 CA THR A 34 2.767 6.651 -8.411 1.00 52.24 C ATOM 499 C THR A 34 1.570 7.509 -8.807 1.00 60.32 C ATOM 500 O THR A 34 1.687 8.726 -8.951 1.00 43.23 O ATOM 501 CB THR A 34 2.967 5.550 -9.469 1.00 14.32 C ATOM 502 OG1 THR A 34 2.323 5.923 -10.693 1.00 61.00 O ATOM 503 CG2 THR A 34 2.407 4.222 -8.980 1.00 43.23 C ATOM 0 H THR A 34 1.745 5.524 -6.969 1.00 73.41 H new ATOM 0 HA THR A 34 3.661 7.274 -8.373 1.00 52.24 H new ATOM 0 HB THR A 34 4.037 5.434 -9.643 1.00 14.32 H new ATOM 0 HG1 THR A 34 2.456 5.218 -11.361 1.00 61.00 H new ATOM 0 HG21 THR A 34 2.560 3.459 -9.744 1.00 43.23 H new ATOM 0 HG22 THR A 34 2.919 3.926 -8.064 1.00 43.23 H new ATOM 0 HG23 THR A 34 1.341 4.328 -8.781 1.00 43.23 H new ATOM 511 N ASP A 35 0.420 6.867 -8.982 1.00 3.31 N ATOM 512 CA ASP A 35 -0.799 7.572 -9.359 1.00 0.21 C ATOM 513 C ASP A 35 -0.559 8.459 -10.577 1.00 52.03 C ATOM 514 O ASP A 35 -0.784 9.669 -10.533 1.00 34.21 O ATOM 515 CB ASP A 35 -1.308 8.417 -8.191 1.00 23.13 C ATOM 516 CG ASP A 35 -2.816 8.576 -8.204 1.00 72.41 C ATOM 517 OD1 ASP A 35 -3.519 7.587 -7.906 1.00 52.02 O ATOM 518 OD2 ASP A 35 -3.293 9.688 -8.511 1.00 62.41 O ATOM 0 H ASP A 35 0.307 5.860 -8.869 1.00 3.31 H new ATOM 0 HA ASP A 35 -1.554 6.829 -9.615 1.00 0.21 H new ATOM 0 HB2 ASP A 35 -1.003 7.955 -7.252 1.00 23.13 H new ATOM 0 HB3 ASP A 35 -0.842 9.401 -8.228 1.00 23.13 H new