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= -0.175 X(o=-0.35,f=-0.15) USER MOD Set 1.2: A 31 TYR OH : rot 150:sc= -0.175 USER MOD Single : A 20 THR OG1 : rot -41:sc= 1.15 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 128:sc= 1.23 USER MOD Single : A 24 GLN : amide:sc= -0.101 X(o=-0.1,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= 0 X(o=0,f=-0.018) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 233 N ARG A 17 -4.255 -16.234 -1.590 1.00 15.15 N ATOM 234 CA ARG A 17 -4.919 -16.270 -2.887 1.00 62.14 C ATOM 235 C ARG A 17 -5.984 -15.182 -2.984 1.00 13.34 C ATOM 236 O ARG A 17 -5.883 -14.271 -3.806 1.00 10.40 O ATOM 237 CB ARG A 17 -5.554 -17.642 -3.122 1.00 22.13 C ATOM 238 CG ARG A 17 -5.453 -18.122 -4.560 1.00 72.23 C ATOM 239 CD ARG A 17 -4.006 -18.308 -4.987 1.00 25.01 C ATOM 240 NE ARG A 17 -3.798 -19.577 -5.680 1.00 44.54 N ATOM 241 CZ ARG A 17 -3.808 -20.757 -5.072 1.00 73.44 C ATOM 242 NH1 ARG A 17 -4.016 -20.831 -3.765 1.00 21.41 N ATOM 243 NH2 ARG A 17 -3.612 -21.867 -5.773 1.00 5.53 N ATOM 0 HA ARG A 17 -4.168 -16.088 -3.656 1.00 62.14 H new ATOM 0 HB2 ARG A 17 -5.074 -18.372 -2.470 1.00 22.13 H new ATOM 0 HB3 ARG A 17 -6.605 -17.601 -2.835 1.00 22.13 H new ATOM 0 HG2 ARG A 17 -5.989 -19.065 -4.668 1.00 72.23 H new ATOM 0 HG3 ARG A 17 -5.938 -17.402 -5.219 1.00 72.23 H new ATOM 0 HD2 ARG A 17 -3.712 -17.486 -5.640 1.00 25.01 H new ATOM 0 HD3 ARG A 17 -3.361 -18.264 -4.110 1.00 25.01 H new ATOM 0 HE ARG A 17 -3.636 -19.555 -6.687 1.00 44.54 H new ATOM 0 HH11 ARG A 17 -4.169 -19.980 -3.224 1.00 21.41 H new ATOM 0 HH12 ARG A 17 -4.023 -21.739 -3.300 1.00 21.41 H new ATOM 0 HH21 ARG A 17 -3.454 -21.813 -6.779 1.00 5.53 H new ATOM 0 HH22 ARG A 17 -3.620 -22.773 -5.305 1.00 5.53 H new ATOM 254 N PHE A 18 -7.005 -15.284 -2.139 1.00 21.13 N ATOM 255 CA PHE A 18 -8.090 -14.311 -2.130 1.00 1.41 C ATOM 256 C PHE A 18 -8.773 -14.269 -0.765 1.00 64.44 C ATOM 257 O PHE A 18 -8.845 -15.278 -0.065 1.00 54.22 O ATOM 258 CB PHE A 18 -9.115 -14.646 -3.215 1.00 61.10 C ATOM 259 CG PHE A 18 -8.779 -14.063 -4.558 1.00 21.42 C ATOM 260 CD1 PHE A 18 -9.097 -12.748 -4.857 1.00 72.21 C ATOM 261 CD2 PHE A 18 -8.144 -14.831 -5.522 1.00 1.12 C ATOM 262 CE1 PHE A 18 -8.789 -12.209 -6.092 1.00 31.11 C ATOM 263 CE2 PHE A 18 -7.833 -14.297 -6.757 1.00 43.24 C ATOM 264 CZ PHE A 18 -8.156 -12.984 -7.044 1.00 75.41 C ATOM 0 H PHE A 18 -7.103 -16.031 -1.452 1.00 21.13 H new ATOM 0 HA PHE A 18 -7.664 -13.329 -2.334 1.00 1.41 H new ATOM 0 HB2 PHE A 18 -9.193 -15.729 -3.307 1.00 61.10 H new ATOM 0 HB3 PHE A 18 -10.094 -14.281 -2.904 1.00 61.10 H new ATOM 0 HD1 PHE A 18 -9.591 -12.137 -4.116 1.00 72.21 H new ATOM 0 HD2 PHE A 18 -7.890 -15.858 -5.305 1.00 1.12 H new ATOM 0 HE1 PHE A 18 -9.043 -11.183 -6.312 1.00 31.11 H new ATOM 0 HE2 PHE A 18 -7.337 -14.905 -7.499 1.00 43.24 H new ATOM 0 HZ PHE A 18 -7.914 -12.565 -8.010 1.00 75.41 H new ATOM 273 N GLY A 19 -9.271 -13.094 -0.395 1.00 43.10 N ATOM 274 CA GLY A 19 -9.940 -12.942 0.884 1.00 51.30 C ATOM 275 C GLY A 19 -9.187 -12.024 1.828 1.00 74.05 C ATOM 276 O GLY A 19 -8.320 -12.471 2.579 1.00 2.34 O ATOM 0 H GLY A 19 -9.223 -12.245 -0.958 1.00 43.10 H new ATOM 0 HA2 GLY A 19 -10.943 -12.547 0.721 1.00 51.30 H new ATOM 0 HA3 GLY A 19 -10.055 -13.921 1.349 1.00 51.30 H new ATOM 280 N THR A 20 -9.517 -10.737 1.787 1.00 3.12 N ATOM 281 CA THR A 20 -8.864 -9.754 2.643 1.00 2.01 C ATOM 282 C THR A 20 -7.354 -9.764 2.437 1.00 62.04 C ATOM 283 O THR A 20 -6.597 -9.310 3.297 1.00 62.24 O ATOM 284 CB THR A 20 -9.170 -10.012 4.130 1.00 63.14 C ATOM 285 OG1 THR A 20 -8.258 -10.983 4.656 1.00 24.34 O ATOM 286 CG2 THR A 20 -10.599 -10.500 4.312 1.00 61.21 C ATOM 0 H THR A 20 -10.232 -10.351 1.171 1.00 3.12 H new ATOM 0 HA THR A 20 -9.260 -8.778 2.363 1.00 2.01 H new ATOM 0 HB THR A 20 -9.052 -9.073 4.671 1.00 63.14 H new ATOM 0 HG1 THR A 20 -8.121 -11.694 3.996 1.00 24.34 H new ATOM 0 HG21 THR A 20 -10.792 -10.675 5.370 1.00 61.21 H new ATOM 0 HG22 THR A 20 -11.291 -9.746 3.937 1.00 61.21 H new ATOM 0 HG23 THR A 20 -10.740 -11.429 3.759 1.00 61.21 H new ATOM 294 N CYS A 21 -6.920 -10.282 1.293 1.00 42.23 N ATOM 295 CA CYS A 21 -5.499 -10.351 0.974 1.00 42.32 C ATOM 296 C CYS A 21 -5.281 -10.960 -0.408 1.00 40.11 C ATOM 297 O CYS A 21 -5.446 -12.165 -0.601 1.00 63.10 O ATOM 298 CB CYS A 21 -4.756 -11.173 2.029 1.00 11.33 C ATOM 299 SG CYS A 21 -3.011 -11.500 1.624 1.00 45.34 S ATOM 0 H CYS A 21 -7.533 -10.661 0.571 1.00 42.23 H new ATOM 0 HA CYS A 21 -5.104 -9.335 0.971 1.00 42.32 H new ATOM 0 HB2 CYS A 21 -4.804 -10.648 2.983 1.00 11.33 H new ATOM 0 HB3 CYS A 21 -5.271 -12.124 2.162 1.00 11.33 H new ATOM 0 HG CYS A 21 -2.468 -12.199 2.576 1.00 45.34 H new ATOM 303 N THR A 22 -4.909 -10.119 -1.368 1.00 42.12 N ATOM 304 CA THR A 22 -4.668 -10.574 -2.732 1.00 33.21 C ATOM 305 C THR A 22 -4.162 -9.436 -3.610 1.00 64.45 C ATOM 306 O THR A 22 -3.994 -8.308 -3.146 1.00 74.05 O ATOM 307 CB THR A 22 -5.946 -11.162 -3.361 1.00 74.40 C ATOM 308 OG1 THR A 22 -5.629 -11.812 -4.598 1.00 23.25 O ATOM 309 CG2 THR A 22 -6.979 -10.073 -3.605 1.00 55.14 C ATOM 0 H THR A 22 -4.768 -9.119 -1.226 1.00 42.12 H new ATOM 0 HA THR A 22 -3.907 -11.352 -2.676 1.00 33.21 H new ATOM 0 HB THR A 22 -6.365 -11.889 -2.666 1.00 74.40 H new ATOM 0 HG1 THR A 22 -5.988 -12.724 -4.590 1.00 23.25 H new ATOM 0 HG21 THR A 22 -7.872 -10.512 -4.049 1.00 55.14 H new ATOM 0 HG22 THR A 22 -7.240 -9.600 -2.658 1.00 55.14 H new ATOM 0 HG23 THR A 22 -6.567 -9.325 -4.283 1.00 55.14 H new ATOM 317 N VAL A 23 -3.918 -9.738 -4.881 1.00 43.04 N ATOM 318 CA VAL A 23 -3.431 -8.740 -5.825 1.00 13.52 C ATOM 319 C VAL A 23 -4.298 -7.485 -5.794 1.00 20.33 C ATOM 320 O VAL A 23 -3.814 -6.380 -6.036 1.00 73.30 O ATOM 321 CB VAL A 23 -3.400 -9.293 -7.262 1.00 33.43 C ATOM 322 CG1 VAL A 23 -2.658 -10.620 -7.307 1.00 21.03 C ATOM 323 CG2 VAL A 23 -4.812 -9.444 -7.805 1.00 34.41 C ATOM 0 H VAL A 23 -4.050 -10.667 -5.281 1.00 43.04 H new ATOM 0 HA VAL A 23 -2.416 -8.485 -5.520 1.00 13.52 H new ATOM 0 HB VAL A 23 -2.866 -8.584 -7.895 1.00 33.43 H new ATOM 0 HG11 VAL A 23 -2.646 -10.996 -8.330 1.00 21.03 H new ATOM 0 HG12 VAL A 23 -1.634 -10.476 -6.961 1.00 21.03 H new ATOM 0 HG13 VAL A 23 -3.161 -11.340 -6.662 1.00 21.03 H new ATOM 0 HG21 VAL A 23 -4.771 -9.836 -8.821 1.00 34.41 H new ATOM 0 HG22 VAL A 23 -5.373 -10.132 -7.173 1.00 34.41 H new ATOM 0 HG23 VAL A 23 -5.306 -8.472 -7.811 1.00 34.41 H new ATOM 333 N GLN A 24 -5.580 -7.667 -5.494 1.00 45.24 N ATOM 334 CA GLN A 24 -6.514 -6.548 -5.432 1.00 33.43 C ATOM 335 C GLN A 24 -6.219 -5.659 -4.228 1.00 54.33 C ATOM 336 O GLN A 24 -6.068 -4.445 -4.362 1.00 61.02 O ATOM 337 CB GLN A 24 -7.953 -7.063 -5.361 1.00 43.11 C ATOM 338 CG GLN A 24 -8.711 -6.931 -6.672 1.00 75.31 C ATOM 339 CD GLN A 24 -9.817 -7.959 -6.812 1.00 33.11 C ATOM 340 OE1 GLN A 24 -10.937 -7.750 -6.346 1.00 73.41 O ATOM 341 NE2 GLN A 24 -9.507 -9.078 -7.457 1.00 21.04 N ATOM 0 H GLN A 24 -5.995 -8.576 -5.290 1.00 45.24 H new ATOM 0 HA GLN A 24 -6.392 -5.953 -6.337 1.00 33.43 H new ATOM 0 HB2 GLN A 24 -7.941 -8.111 -5.062 1.00 43.11 H new ATOM 0 HB3 GLN A 24 -8.488 -6.516 -4.585 1.00 43.11 H new ATOM 0 HG2 GLN A 24 -9.139 -5.931 -6.741 1.00 75.31 H new ATOM 0 HG3 GLN A 24 -8.014 -7.037 -7.503 1.00 75.31 H new ATOM 0 HE21 GLN A 24 -8.566 -9.209 -7.827 1.00 21.04 H new ATOM 0 HE22 GLN A 24 -10.210 -9.806 -7.582 1.00 21.04 H new ATOM 348 N LYS A 25 -6.139 -6.272 -3.052 1.00 50.44 N ATOM 349 CA LYS A 25 -5.861 -5.537 -1.824 1.00 14.33 C ATOM 350 C LYS A 25 -4.433 -5.002 -1.820 1.00 62.23 C ATOM 351 O LYS A 25 -4.129 -4.018 -1.145 1.00 61.24 O ATOM 352 CB LYS A 25 -6.084 -6.436 -0.605 1.00 41.24 C ATOM 353 CG LYS A 25 -7.534 -6.843 -0.406 1.00 31.30 C ATOM 354 CD LYS A 25 -7.885 -8.074 -1.224 1.00 20.23 C ATOM 355 CE LYS A 25 -9.192 -8.698 -0.759 1.00 3.12 C ATOM 356 NZ LYS A 25 -10.174 -8.823 -1.871 1.00 41.22 N1+ ATOM 0 H LYS A 25 -6.263 -7.276 -2.923 1.00 50.44 H new ATOM 0 HA LYS A 25 -6.547 -4.691 -1.774 1.00 14.33 H new ATOM 0 HB2 LYS A 25 -5.475 -7.334 -0.710 1.00 41.24 H new ATOM 0 HB3 LYS A 25 -5.735 -5.917 0.288 1.00 41.24 H new ATOM 0 HG2 LYS A 25 -7.715 -7.043 0.650 1.00 31.30 H new ATOM 0 HG3 LYS A 25 -8.187 -6.018 -0.690 1.00 31.30 H new ATOM 0 HD2 LYS A 25 -7.965 -7.802 -2.277 1.00 20.23 H new ATOM 0 HD3 LYS A 25 -7.082 -8.807 -1.144 1.00 20.23 H new ATOM 0 HE2 LYS A 25 -8.994 -9.683 -0.337 1.00 3.12 H new ATOM 0 HE3 LYS A 25 -9.621 -8.090 0.038 1.00 3.12 H new ATOM 0 HZ1 LYS A 25 -11.051 -9.252 -1.513 1.00 41.22 H new ATOM 0 HZ2 LYS A 25 -10.383 -7.880 -2.257 1.00 41.22 H new ATOM 0 HZ3 LYS A 25 -9.775 -9.424 -2.620 1.00 41.22 H new ATOM 366 N LEU A 26 -3.560 -5.656 -2.579 1.00 54.43 N ATOM 367 CA LEU A 26 -2.163 -5.245 -2.666 1.00 15.23 C ATOM 368 C LEU A 26 -1.992 -4.100 -3.660 1.00 22.40 C ATOM 369 O LEU A 26 -1.292 -3.126 -3.385 1.00 1.01 O ATOM 370 CB LEU A 26 -1.288 -6.429 -3.078 1.00 43.24 C ATOM 371 CG LEU A 26 0.131 -6.087 -3.537 1.00 11.11 C ATOM 372 CD1 LEU A 26 0.947 -5.534 -2.380 1.00 3.54 C ATOM 373 CD2 LEU A 26 0.809 -7.313 -4.131 1.00 1.31 C ATOM 0 H LEU A 26 -3.795 -6.473 -3.143 1.00 54.43 H new ATOM 0 HA LEU A 26 -1.851 -4.896 -1.682 1.00 15.23 H new ATOM 0 HB2 LEU A 26 -1.220 -7.116 -2.234 1.00 43.24 H new ATOM 0 HB3 LEU A 26 -1.790 -6.963 -3.884 1.00 43.24 H new ATOM 0 HG LEU A 26 0.068 -5.321 -4.310 1.00 11.11 H new ATOM 0 HD11 LEU A 26 1.953 -5.296 -2.725 1.00 3.54 H new ATOM 0 HD12 LEU A 26 0.471 -4.630 -1.999 1.00 3.54 H new ATOM 0 HD13 LEU A 26 1.002 -6.278 -1.585 1.00 3.54 H new ATOM 0 HD21 LEU A 26 1.817 -7.051 -4.452 1.00 1.31 H new ATOM 0 HD22 LEU A 26 0.860 -8.100 -3.379 1.00 1.31 H new ATOM 0 HD23 LEU A 26 0.236 -7.667 -4.988 1.00 1.31 H new ATOM 384 N ALA A 27 -2.639 -4.224 -4.813 1.00 71.35 N ATOM 385 CA ALA A 27 -2.562 -3.199 -5.847 1.00 11.43 C ATOM 386 C ALA A 27 -3.079 -1.860 -5.331 1.00 24.13 C ATOM 387 O ALA A 27 -2.794 -0.809 -5.907 1.00 34.41 O ATOM 388 CB ALA A 27 -3.345 -3.629 -7.077 1.00 52.34 C ATOM 0 H ALA A 27 -3.223 -5.024 -5.055 1.00 71.35 H new ATOM 0 HA ALA A 27 -1.515 -3.074 -6.122 1.00 11.43 H new ATOM 0 HB1 ALA A 27 -3.278 -2.854 -7.840 1.00 52.34 H new ATOM 0 HB2 ALA A 27 -2.929 -4.558 -7.466 1.00 52.34 H new ATOM 0 HB3 ALA A 27 -4.390 -3.784 -6.807 1.00 52.34 H new ATOM 394 N HIS A 28 -3.839 -1.904 -4.241 1.00 63.32 N ATOM 395 CA HIS A 28 -4.396 -0.694 -3.647 1.00 64.01 C ATOM 396 C HIS A 28 -3.299 0.330 -3.372 1.00 52.21 C ATOM 397 O HIS A 28 -3.553 1.535 -3.351 1.00 73.35 O ATOM 398 CB HIS A 28 -5.133 -1.029 -2.351 1.00 31.13 C ATOM 399 CG HIS A 28 -6.586 -1.335 -2.550 1.00 2.41 C ATOM 400 ND1 HIS A 28 -7.472 -1.495 -1.505 1.00 3.23 N ATOM 401 CD2 HIS A 28 -7.308 -1.507 -3.682 1.00 1.33 C ATOM 402 CE1 HIS A 28 -8.674 -1.754 -1.986 1.00 13.44 C ATOM 403 NE2 HIS A 28 -8.602 -1.766 -3.304 1.00 62.44 N ATOM 0 H HIS A 28 -4.083 -2.765 -3.751 1.00 63.32 H new ATOM 0 HA HIS A 28 -5.102 -0.263 -4.356 1.00 64.01 H new ATOM 0 HB2 HIS A 28 -4.651 -1.885 -1.880 1.00 31.13 H new ATOM 0 HB3 HIS A 28 -5.038 -0.190 -1.661 1.00 31.13 H new ATOM 0 HD2 HIS A 28 -6.935 -1.451 -4.694 1.00 1.33 H new ATOM 0 HE1 HIS A 28 -9.565 -1.927 -1.400 1.00 13.44 H new ATOM 0 HE2 HIS A 28 -9.381 -1.940 -3.939 1.00 62.44 H new ATOM 410 N GLN A 29 -2.081 -0.157 -3.160 1.00 40.05 N ATOM 411 CA GLN A 29 -0.946 0.717 -2.885 1.00 14.32 C ATOM 412 C GLN A 29 -0.091 0.909 -4.133 1.00 62.52 C ATOM 413 O GLN A 29 0.676 1.867 -4.231 1.00 34.45 O ATOM 414 CB GLN A 29 -0.095 0.140 -1.753 1.00 22.22 C ATOM 415 CG GLN A 29 0.460 -1.243 -2.051 1.00 74.33 C ATOM 416 CD GLN A 29 1.801 -1.490 -1.391 1.00 2.15 C ATOM 417 OE1 GLN A 29 2.853 -1.267 -1.992 1.00 60.22 O ATOM 418 NE2 GLN A 29 1.772 -1.952 -0.146 1.00 44.14 N ATOM 0 H GLN A 29 -1.854 -1.151 -3.173 1.00 40.05 H new ATOM 0 HA GLN A 29 -1.334 1.689 -2.580 1.00 14.32 H new ATOM 0 HB2 GLN A 29 0.734 0.819 -1.551 1.00 22.22 H new ATOM 0 HB3 GLN A 29 -0.697 0.093 -0.845 1.00 22.22 H new ATOM 0 HG2 GLN A 29 -0.251 -1.996 -1.712 1.00 74.33 H new ATOM 0 HG3 GLN A 29 0.563 -1.364 -3.129 1.00 74.33 H new ATOM 0 HE21 GLN A 29 0.878 -2.123 0.314 1.00 44.14 H new ATOM 0 HE22 GLN A 29 2.644 -2.136 0.350 1.00 44.14 H new ATOM 425 N ILE A 30 -0.228 -0.009 -5.085 1.00 23.23 N ATOM 426 CA ILE A 30 0.532 0.060 -6.326 1.00 33.40 C ATOM 427 C ILE A 30 0.341 1.407 -7.014 1.00 23.14 C ATOM 428 O ILE A 30 1.260 1.930 -7.646 1.00 14.11 O ATOM 429 CB ILE A 30 0.124 -1.062 -7.299 1.00 24.51 C ATOM 430 CG1 ILE A 30 0.957 -2.319 -7.041 1.00 23.11 C ATOM 431 CG2 ILE A 30 0.286 -0.600 -8.739 1.00 71.13 C ATOM 432 CD1 ILE A 30 1.110 -2.652 -5.573 1.00 21.24 C ATOM 0 H ILE A 30 -0.858 -0.808 -5.020 1.00 23.23 H new ATOM 0 HA ILE A 30 1.582 -0.064 -6.060 1.00 33.40 H new ATOM 0 HB ILE A 30 -0.926 -1.303 -7.131 1.00 24.51 H new ATOM 0 HG12 ILE A 30 0.493 -3.164 -7.550 1.00 23.11 H new ATOM 0 HG13 ILE A 30 1.946 -2.186 -7.480 1.00 23.11 H new ATOM 0 HG21 ILE A 30 -0.006 -1.404 -9.414 1.00 71.13 H new ATOM 0 HG22 ILE A 30 -0.347 0.270 -8.915 1.00 71.13 H new ATOM 0 HG23 ILE A 30 1.327 -0.334 -8.921 1.00 71.13 H new ATOM 0 HD11 ILE A 30 1.712 -3.554 -5.465 1.00 21.24 H new ATOM 0 HD12 ILE A 30 1.602 -1.825 -5.062 1.00 21.24 H new ATOM 0 HD13 ILE A 30 0.127 -2.817 -5.133 1.00 21.24 H new ATOM 443 N TYR A 31 -0.857 1.966 -6.884 1.00 52.22 N ATOM 444 CA TYR A 31 -1.169 3.253 -7.494 1.00 54.51 C ATOM 445 C TYR A 31 -1.220 4.357 -6.441 1.00 34.14 C ATOM 446 O TYR A 31 -1.745 5.442 -6.688 1.00 74.23 O ATOM 447 CB TYR A 31 -2.506 3.180 -8.235 1.00 73.43 C ATOM 448 CG TYR A 31 -3.648 2.684 -7.377 1.00 24.51 C ATOM 449 CD1 TYR A 31 -4.304 3.536 -6.499 1.00 52.42 C ATOM 450 CD2 TYR A 31 -4.071 1.361 -7.446 1.00 5.41 C ATOM 451 CE1 TYR A 31 -5.348 3.087 -5.713 1.00 45.11 C ATOM 452 CE2 TYR A 31 -5.114 0.904 -6.665 1.00 3.24 C ATOM 453 CZ TYR A 31 -5.749 1.771 -5.799 1.00 21.42 C ATOM 454 OH TYR A 31 -6.789 1.320 -5.019 1.00 21.22 O ATOM 0 H TYR A 31 -1.627 1.548 -6.362 1.00 52.22 H new ATOM 0 HA TYR A 31 -0.378 3.489 -8.206 1.00 54.51 H new ATOM 0 HB2 TYR A 31 -2.754 4.170 -8.618 1.00 73.43 H new ATOM 0 HB3 TYR A 31 -2.398 2.522 -9.097 1.00 73.43 H new ATOM 0 HD1 TYR A 31 -3.993 4.568 -6.429 1.00 52.42 H new ATOM 0 HD2 TYR A 31 -3.575 0.680 -8.122 1.00 5.41 H new ATOM 0 HE1 TYR A 31 -5.847 3.763 -5.035 1.00 45.11 H new ATOM 0 HE2 TYR A 31 -5.431 -0.126 -6.731 1.00 3.24 H new ATOM 0 HH TYR A 31 -7.257 0.596 -5.485 1.00 21.22 H new ATOM 463 N GLN A 32 -0.668 4.069 -5.266 1.00 12.40 N ATOM 464 CA GLN A 32 -0.650 5.036 -4.175 1.00 0.22 C ATOM 465 C GLN A 32 0.680 5.781 -4.130 1.00 51.21 C ATOM 466 O GLN A 32 0.737 6.948 -3.741 1.00 44.25 O ATOM 467 CB GLN A 32 -0.901 4.335 -2.839 1.00 5.01 C ATOM 468 CG GLN A 32 -2.370 4.057 -2.564 1.00 63.33 C ATOM 469 CD GLN A 32 -3.071 5.225 -1.900 1.00 2.23 C ATOM 470 OE1 GLN A 32 -3.496 6.169 -2.566 1.00 15.44 O ATOM 471 NE2 GLN A 32 -3.195 5.168 -0.579 1.00 22.15 N ATOM 0 H GLN A 32 -0.228 3.175 -5.046 1.00 12.40 H new ATOM 0 HA GLN A 32 -1.445 5.760 -4.352 1.00 0.22 H new ATOM 0 HB2 GLN A 32 -0.353 3.393 -2.824 1.00 5.01 H new ATOM 0 HB3 GLN A 32 -0.499 4.951 -2.034 1.00 5.01 H new ATOM 0 HG2 GLN A 32 -2.873 3.822 -3.502 1.00 63.33 H new ATOM 0 HG3 GLN A 32 -2.456 3.177 -1.927 1.00 63.33 H new ATOM 0 HE21 GLN A 32 -2.828 4.366 -0.066 1.00 22.15 H new ATOM 0 HE22 GLN A 32 -3.657 5.926 -0.077 1.00 22.15 H new ATOM 478 N PHE A 33 1.748 5.099 -4.530 1.00 4.25 N ATOM 479 CA PHE A 33 3.078 5.696 -4.534 1.00 2.22 C ATOM 480 C PHE A 33 3.370 6.366 -5.873 1.00 62.24 C ATOM 481 O PHE A 33 4.316 7.145 -5.999 1.00 72.33 O ATOM 482 CB PHE A 33 4.138 4.632 -4.242 1.00 24.02 C ATOM 483 CG PHE A 33 4.367 3.683 -5.384 1.00 13.24 C ATOM 484 CD1 PHE A 33 5.258 3.998 -6.397 1.00 42.20 C ATOM 485 CD2 PHE A 33 3.688 2.476 -5.445 1.00 44.01 C ATOM 486 CE1 PHE A 33 5.470 3.128 -7.448 1.00 74.43 C ATOM 487 CE2 PHE A 33 3.897 1.601 -6.494 1.00 44.42 C ATOM 488 CZ PHE A 33 4.788 1.928 -7.498 1.00 1.03 C ATOM 0 H PHE A 33 1.718 4.133 -4.855 1.00 4.25 H new ATOM 0 HA PHE A 33 3.110 6.456 -3.753 1.00 2.22 H new ATOM 0 HB2 PHE A 33 5.078 5.126 -3.996 1.00 24.02 H new ATOM 0 HB3 PHE A 33 3.837 4.063 -3.362 1.00 24.02 H new ATOM 0 HD1 PHE A 33 5.793 4.935 -6.364 1.00 42.20 H new ATOM 0 HD2 PHE A 33 2.988 2.217 -4.664 1.00 44.01 H new ATOM 0 HE1 PHE A 33 6.169 3.386 -8.230 1.00 74.43 H new ATOM 0 HE2 PHE A 33 3.364 0.662 -6.529 1.00 44.42 H new ATOM 0 HZ PHE A 33 4.951 1.247 -8.320 1.00 1.03 H new ATOM 497 N THR A 34 2.551 6.057 -6.874 1.00 14.43 N ATOM 498 CA THR A 34 2.720 6.627 -8.205 1.00 23.01 C ATOM 499 C THR A 34 1.461 7.358 -8.655 1.00 34.14 C ATOM 500 O THR A 34 1.527 8.483 -9.150 1.00 25.24 O ATOM 501 CB THR A 34 3.067 5.541 -9.240 1.00 71.44 C ATOM 502 OG1 THR A 34 2.956 6.073 -10.565 1.00 41.23 O ATOM 503 CG2 THR A 34 2.146 4.339 -9.093 1.00 25.41 C ATOM 0 H THR A 34 1.763 5.415 -6.788 1.00 14.43 H new ATOM 0 HA THR A 34 3.545 7.337 -8.142 1.00 23.01 H new ATOM 0 HB THR A 34 4.093 5.217 -9.063 1.00 71.44 H new ATOM 0 HG1 THR A 34 3.180 5.376 -11.217 1.00 41.23 H new ATOM 0 HG21 THR A 34 2.410 3.585 -9.835 1.00 25.41 H new ATOM 0 HG22 THR A 34 2.254 3.918 -8.093 1.00 25.41 H new ATOM 0 HG23 THR A 34 1.113 4.651 -9.245 1.00 25.41 H new ATOM 511 N ASP A 35 0.313 6.712 -8.477 1.00 42.30 N ATOM 512 CA ASP A 35 -0.964 7.303 -8.864 1.00 51.01 C ATOM 513 C ASP A 35 -0.967 7.670 -10.344 1.00 73.31 C ATOM 514 O ASP A 35 -1.081 8.841 -10.705 1.00 44.10 O ATOM 515 CB ASP A 35 -1.253 8.544 -8.018 1.00 2.32 C ATOM 516 CG ASP A 35 -2.727 8.896 -7.991 1.00 12.21 C ATOM 517 OD1 ASP A 35 -3.480 8.364 -8.834 1.00 33.12 O ATOM 518 OD2 ASP A 35 -3.129 9.702 -7.126 1.00 61.02 O ATOM 0 H ASP A 35 0.240 5.780 -8.068 1.00 42.30 H new ATOM 0 HA ASP A 35 -1.746 6.564 -8.690 1.00 51.01 H new ATOM 0 HB2 ASP A 35 -0.904 8.375 -6.999 1.00 2.32 H new ATOM 0 HB3 ASP A 35 -0.688 9.389 -8.412 1.00 2.32 H new