USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=7 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= -0.265 X(o=-0.56,f=-0.084) USER MOD Set 1.2: A 31 TYR OH : rot 130:sc= -0.291 USER MOD Set 2.1: A 20 THR OG1 : rot 180:sc= 0.0125 USER MOD Set 2.2: A 21 CYS SG : rot 180:sc= 0.0048 USER MOD Single : A 22 THR OG1 : rot 108:sc= 1.01 USER MOD Single : A 24 GLN :FLIP amide:sc= -0.0378 F(o=-0.57,f=-0.038) USER MOD Single : A 25 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.134) USER MOD Single : A 29 GLN : amide:sc= -1.62 K(o=-1.6,f=-3.9!) USER MOD Single : A 32 GLN : amide:sc= -1.39 K(o=-1.4,f=-2.2) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 233 N ARG A 17 -4.457 -16.614 -2.038 1.00 60.32 N ATOM 234 CA ARG A 17 -4.800 -16.411 -3.440 1.00 70.31 C ATOM 235 C ARG A 17 -5.757 -15.234 -3.601 1.00 5.32 C ATOM 236 O ARG A 17 -5.556 -14.367 -4.452 1.00 32.31 O ATOM 237 CB ARG A 17 -5.430 -17.678 -4.023 1.00 63.41 C ATOM 238 CG ARG A 17 -5.454 -17.703 -5.542 1.00 64.41 C ATOM 239 CD ARG A 17 -4.294 -18.510 -6.104 1.00 75.33 C ATOM 240 NE ARG A 17 -4.749 -19.569 -7.002 1.00 54.42 N ATOM 241 CZ ARG A 17 -5.341 -20.682 -6.585 1.00 70.52 C ATOM 242 NH1 ARG A 17 -5.548 -20.883 -5.291 1.00 50.23 N ATOM 243 NH2 ARG A 17 -5.727 -21.598 -7.464 1.00 30.53 N ATOM 0 HA ARG A 17 -3.882 -16.188 -3.983 1.00 70.31 H new ATOM 0 HB2 ARG A 17 -4.879 -18.547 -3.663 1.00 63.41 H new ATOM 0 HB3 ARG A 17 -6.450 -17.771 -3.650 1.00 63.41 H new ATOM 0 HG2 ARG A 17 -6.396 -18.130 -5.885 1.00 64.41 H new ATOM 0 HG3 ARG A 17 -5.409 -16.683 -5.925 1.00 64.41 H new ATOM 0 HD2 ARG A 17 -3.616 -17.846 -6.641 1.00 75.33 H new ATOM 0 HD3 ARG A 17 -3.727 -18.949 -5.283 1.00 75.33 H new ATOM 0 HE ARG A 17 -4.604 -19.447 -8.004 1.00 54.42 H new ATOM 0 HH11 ARG A 17 -5.252 -20.181 -4.612 1.00 50.23 H new ATOM 0 HH12 ARG A 17 -6.003 -21.739 -4.974 1.00 50.23 H new ATOM 0 HH21 ARG A 17 -5.569 -21.447 -8.460 1.00 30.53 H new ATOM 0 HH22 ARG A 17 -6.182 -22.453 -7.143 1.00 30.53 H new ATOM 254 N PHE A 18 -6.800 -15.210 -2.777 1.00 51.21 N ATOM 255 CA PHE A 18 -7.790 -14.140 -2.828 1.00 74.33 C ATOM 256 C PHE A 18 -8.554 -14.043 -1.511 1.00 3.10 C ATOM 257 O PHE A 18 -8.550 -14.975 -0.709 1.00 14.24 O ATOM 258 CB PHE A 18 -8.768 -14.377 -3.981 1.00 3.41 C ATOM 259 CG PHE A 18 -8.281 -13.844 -5.299 1.00 41.21 C ATOM 260 CD1 PHE A 18 -8.312 -12.484 -5.566 1.00 33.24 C ATOM 261 CD2 PHE A 18 -7.792 -14.703 -6.270 1.00 44.13 C ATOM 262 CE1 PHE A 18 -7.866 -11.992 -6.777 1.00 74.33 C ATOM 263 CE2 PHE A 18 -7.344 -14.216 -7.483 1.00 71.24 C ATOM 264 CZ PHE A 18 -7.379 -12.860 -7.737 1.00 3.43 C ATOM 0 H PHE A 18 -6.981 -15.919 -2.066 1.00 51.21 H new ATOM 0 HA PHE A 18 -7.264 -13.200 -2.993 1.00 74.33 H new ATOM 0 HB2 PHE A 18 -8.952 -15.447 -4.077 1.00 3.41 H new ATOM 0 HB3 PHE A 18 -9.723 -13.909 -3.739 1.00 3.41 H new ATOM 0 HD1 PHE A 18 -8.689 -11.802 -4.819 1.00 33.24 H new ATOM 0 HD2 PHE A 18 -7.761 -15.765 -6.077 1.00 44.13 H new ATOM 0 HE1 PHE A 18 -7.898 -10.931 -6.974 1.00 74.33 H new ATOM 0 HE2 PHE A 18 -6.967 -14.896 -8.232 1.00 71.24 H new ATOM 0 HZ PHE A 18 -7.027 -12.478 -8.684 1.00 3.43 H new ATOM 273 N GLY A 19 -9.207 -12.905 -1.295 1.00 52.25 N ATOM 274 CA GLY A 19 -9.965 -12.704 -0.074 1.00 61.21 C ATOM 275 C GLY A 19 -9.399 -11.590 0.783 1.00 12.25 C ATOM 276 O GLY A 19 -9.453 -10.418 0.408 1.00 61.03 O ATOM 0 H GLY A 19 -9.224 -12.119 -1.944 1.00 52.25 H new ATOM 0 HA2 GLY A 19 -11.000 -12.474 -0.326 1.00 61.21 H new ATOM 0 HA3 GLY A 19 -9.975 -13.630 0.500 1.00 61.21 H new ATOM 280 N THR A 20 -8.856 -11.953 1.942 1.00 15.41 N ATOM 281 CA THR A 20 -8.282 -10.975 2.857 1.00 71.15 C ATOM 282 C THR A 20 -7.155 -10.195 2.190 1.00 11.01 C ATOM 283 O THR A 20 -7.161 -8.963 2.179 1.00 74.45 O ATOM 284 CB THR A 20 -7.739 -11.649 4.131 1.00 15.42 C ATOM 285 OG1 THR A 20 -7.095 -12.883 3.797 1.00 53.21 O ATOM 286 CG2 THR A 20 -8.862 -11.911 5.124 1.00 51.42 C ATOM 0 H THR A 20 -8.802 -12.918 2.268 1.00 15.41 H new ATOM 0 HA THR A 20 -9.084 -10.289 3.131 1.00 71.15 H new ATOM 0 HB THR A 20 -7.016 -10.976 4.591 1.00 15.42 H new ATOM 0 HG1 THR A 20 -6.751 -13.304 4.613 1.00 53.21 H new ATOM 0 HG21 THR A 20 -8.455 -12.387 6.016 1.00 51.42 H new ATOM 0 HG22 THR A 20 -9.332 -10.967 5.399 1.00 51.42 H new ATOM 0 HG23 THR A 20 -9.604 -12.567 4.669 1.00 51.42 H new ATOM 294 N CYS A 21 -6.188 -10.918 1.634 1.00 11.24 N ATOM 295 CA CYS A 21 -5.054 -10.294 0.965 1.00 51.31 C ATOM 296 C CYS A 21 -4.871 -10.862 -0.439 1.00 71.02 C ATOM 297 O CYS A 21 -5.060 -12.058 -0.668 1.00 2.11 O ATOM 298 CB CYS A 21 -3.776 -10.500 1.781 1.00 15.32 C ATOM 299 SG CYS A 21 -3.578 -12.188 2.437 1.00 32.33 S ATOM 0 H CYS A 21 -6.168 -11.938 1.634 1.00 11.24 H new ATOM 0 HA CYS A 21 -5.256 -9.226 0.883 1.00 51.31 H new ATOM 0 HB2 CYS A 21 -2.916 -10.261 1.156 1.00 15.32 H new ATOM 0 HB3 CYS A 21 -3.771 -9.795 2.613 1.00 15.32 H new ATOM 0 HG CYS A 21 -2.468 -12.265 3.110 1.00 32.33 H new ATOM 303 N THR A 22 -4.500 -9.997 -1.379 1.00 13.31 N ATOM 304 CA THR A 22 -4.292 -10.411 -2.761 1.00 31.22 C ATOM 305 C THR A 22 -3.774 -9.256 -3.609 1.00 52.31 C ATOM 306 O THR A 22 -3.612 -8.138 -3.120 1.00 41.54 O ATOM 307 CB THR A 22 -5.592 -10.952 -3.387 1.00 4.44 C ATOM 308 OG1 THR A 22 -5.308 -11.579 -4.642 1.00 63.55 O ATOM 309 CG2 THR A 22 -6.600 -9.830 -3.592 1.00 11.12 C ATOM 0 H THR A 22 -4.337 -9.005 -1.207 1.00 13.31 H new ATOM 0 HA THR A 22 -3.547 -11.207 -2.744 1.00 31.22 H new ATOM 0 HB THR A 22 -6.021 -11.686 -2.704 1.00 4.44 H new ATOM 0 HG1 THR A 22 -5.399 -12.550 -4.550 1.00 63.55 H new ATOM 0 HG21 THR A 22 -7.510 -10.235 -4.035 1.00 11.12 H new ATOM 0 HG22 THR A 22 -6.836 -9.373 -2.631 1.00 11.12 H new ATOM 0 HG23 THR A 22 -6.176 -9.077 -4.257 1.00 11.12 H new ATOM 317 N VAL A 23 -3.515 -9.533 -4.883 1.00 14.12 N ATOM 318 CA VAL A 23 -3.017 -8.516 -5.801 1.00 51.51 C ATOM 319 C VAL A 23 -3.873 -7.255 -5.741 1.00 54.25 C ATOM 320 O VAL A 23 -3.377 -6.147 -5.939 1.00 3.43 O ATOM 321 CB VAL A 23 -2.986 -9.034 -7.251 1.00 61.10 C ATOM 322 CG1 VAL A 23 -2.164 -10.310 -7.343 1.00 55.12 C ATOM 323 CG2 VAL A 23 -4.399 -9.262 -7.765 1.00 14.40 C ATOM 0 H VAL A 23 -3.642 -10.454 -5.303 1.00 14.12 H new ATOM 0 HA VAL A 23 -2.001 -8.277 -5.487 1.00 51.51 H new ATOM 0 HB VAL A 23 -2.513 -8.279 -7.879 1.00 61.10 H new ATOM 0 HG11 VAL A 23 -2.153 -10.662 -8.375 1.00 55.12 H new ATOM 0 HG12 VAL A 23 -1.143 -10.110 -7.017 1.00 55.12 H new ATOM 0 HG13 VAL A 23 -2.606 -11.074 -6.704 1.00 55.12 H new ATOM 0 HG21 VAL A 23 -4.358 -9.628 -8.791 1.00 14.40 H new ATOM 0 HG22 VAL A 23 -4.900 -9.998 -7.137 1.00 14.40 H new ATOM 0 HG23 VAL A 23 -4.953 -8.323 -7.736 1.00 14.40 H new ATOM 333 N GLN A 24 -5.162 -7.435 -5.469 1.00 5.33 N ATOM 334 CA GLN A 24 -6.087 -6.310 -5.384 1.00 32.24 C ATOM 335 C GLN A 24 -5.811 -5.471 -4.142 1.00 10.33 C ATOM 336 O GLN A 24 -5.455 -4.296 -4.240 1.00 64.32 O ATOM 337 CB GLN A 24 -7.532 -6.813 -5.363 1.00 54.13 C ATOM 338 CG GLN A 24 -8.224 -6.731 -6.714 1.00 33.12 C ATOM 339 CD GLN A 24 -9.417 -7.661 -6.816 1.00 42.22 C ATOM 340 OE1 GLN A 24 -9.208 -8.931 -6.491 1.00 31.43 O flip ATOM 341 NE2 GLN A 24 -10.515 -7.242 -7.184 1.00 51.10 N flip ATOM 0 H GLN A 24 -5.589 -8.347 -5.304 1.00 5.33 H new ATOM 0 HA GLN A 24 -5.940 -5.683 -6.263 1.00 32.24 H new ATOM 0 HB2 GLN A 24 -7.543 -7.848 -5.021 1.00 54.13 H new ATOM 0 HB3 GLN A 24 -8.100 -6.231 -4.637 1.00 54.13 H new ATOM 0 HG2 GLN A 24 -8.551 -5.706 -6.889 1.00 33.12 H new ATOM 0 HG3 GLN A 24 -7.509 -6.976 -7.500 1.00 33.12 H new ATOM 0 HE21 GLN A 24 -10.631 -6.257 -7.424 1.00 51.10 H new ATOM 0 HE22 GLN A 24 -11.309 -7.879 -7.249 1.00 51.10 H new ATOM 348 N LYS A 25 -5.979 -6.079 -2.972 1.00 72.34 N ATOM 349 CA LYS A 25 -5.747 -5.388 -1.709 1.00 73.34 C ATOM 350 C LYS A 25 -4.346 -4.786 -1.668 1.00 31.43 C ATOM 351 O LYS A 25 -4.108 -3.788 -0.988 1.00 1.41 O ATOM 352 CB LYS A 25 -5.935 -6.352 -0.536 1.00 2.22 C ATOM 353 CG LYS A 25 -7.379 -6.493 -0.089 1.00 0.31 C ATOM 354 CD LYS A 25 -8.271 -6.965 -1.226 1.00 65.42 C ATOM 355 CE LYS A 25 -9.695 -7.212 -0.752 1.00 22.15 C ATOM 356 NZ LYS A 25 -10.319 -5.976 -0.204 1.00 64.13 N1+ ATOM 0 H LYS A 25 -6.275 -7.050 -2.873 1.00 72.34 H new ATOM 0 HA LYS A 25 -6.473 -4.579 -1.626 1.00 73.34 H new ATOM 0 HB2 LYS A 25 -5.554 -7.333 -0.819 1.00 2.22 H new ATOM 0 HB3 LYS A 25 -5.335 -6.007 0.306 1.00 2.22 H new ATOM 0 HG2 LYS A 25 -7.437 -7.200 0.738 1.00 0.31 H new ATOM 0 HG3 LYS A 25 -7.740 -5.535 0.285 1.00 0.31 H new ATOM 0 HD2 LYS A 25 -8.275 -6.219 -2.020 1.00 65.42 H new ATOM 0 HD3 LYS A 25 -7.864 -7.882 -1.652 1.00 65.42 H new ATOM 0 HE2 LYS A 25 -10.295 -7.584 -1.583 1.00 22.15 H new ATOM 0 HE3 LYS A 25 -9.694 -7.988 0.013 1.00 22.15 H new ATOM 0 HZ1 LYS A 25 -11.331 -6.144 -0.034 1.00 64.13 H new ATOM 0 HZ2 LYS A 25 -9.855 -5.720 0.691 1.00 64.13 H new ATOM 0 HZ3 LYS A 25 -10.207 -5.199 -0.886 1.00 64.13 H new ATOM 366 N LEU A 26 -3.422 -5.399 -2.400 1.00 25.03 N ATOM 367 CA LEU A 26 -2.044 -4.922 -2.447 1.00 43.23 C ATOM 368 C LEU A 26 -1.894 -3.794 -3.463 1.00 42.13 C ATOM 369 O LEU A 26 -1.171 -2.826 -3.228 1.00 24.31 O ATOM 370 CB LEU A 26 -1.098 -6.071 -2.800 1.00 73.34 C ATOM 371 CG LEU A 26 0.358 -5.685 -3.064 1.00 51.24 C ATOM 372 CD1 LEU A 26 1.025 -5.211 -1.783 1.00 2.34 C ATOM 373 CD2 LEU A 26 1.120 -6.858 -3.662 1.00 62.15 C ATOM 0 H LEU A 26 -3.602 -6.227 -2.969 1.00 25.03 H new ATOM 0 HA LEU A 26 -1.784 -4.536 -1.461 1.00 43.23 H new ATOM 0 HB2 LEU A 26 -1.119 -6.795 -1.986 1.00 73.34 H new ATOM 0 HB3 LEU A 26 -1.486 -6.575 -3.685 1.00 73.34 H new ATOM 0 HG LEU A 26 0.372 -4.865 -3.781 1.00 51.24 H new ATOM 0 HD11 LEU A 26 2.060 -4.941 -1.990 1.00 2.34 H new ATOM 0 HD12 LEU A 26 0.493 -4.342 -1.396 1.00 2.34 H new ATOM 0 HD13 LEU A 26 1.000 -6.010 -1.042 1.00 2.34 H new ATOM 0 HD21 LEU A 26 2.154 -6.566 -3.843 1.00 62.15 H new ATOM 0 HD22 LEU A 26 1.097 -7.698 -2.968 1.00 62.15 H new ATOM 0 HD23 LEU A 26 0.656 -7.152 -4.603 1.00 62.15 H new ATOM 384 N ALA A 27 -2.583 -3.924 -4.592 1.00 32.21 N ATOM 385 CA ALA A 27 -2.529 -2.915 -5.641 1.00 3.41 C ATOM 386 C ALA A 27 -3.083 -1.582 -5.148 1.00 54.44 C ATOM 387 O ALA A 27 -2.874 -0.541 -5.774 1.00 73.01 O ATOM 388 CB ALA A 27 -3.295 -3.386 -6.868 1.00 25.33 C ATOM 0 H ALA A 27 -3.186 -4.719 -4.803 1.00 32.21 H new ATOM 0 HA ALA A 27 -1.484 -2.766 -5.915 1.00 3.41 H new ATOM 0 HB1 ALA A 27 -3.246 -2.621 -7.643 1.00 25.33 H new ATOM 0 HB2 ALA A 27 -2.853 -4.310 -7.241 1.00 25.33 H new ATOM 0 HB3 ALA A 27 -4.336 -3.565 -6.600 1.00 25.33 H new ATOM 394 N HIS A 28 -3.791 -1.619 -4.024 1.00 54.34 N ATOM 395 CA HIS A 28 -4.376 -0.413 -3.448 1.00 71.41 C ATOM 396 C HIS A 28 -3.327 0.685 -3.307 1.00 12.02 C ATOM 397 O HIS A 28 -3.645 1.872 -3.378 1.00 73.22 O ATOM 398 CB HIS A 28 -4.995 -0.722 -2.085 1.00 75.20 C ATOM 399 CG HIS A 28 -6.492 -0.743 -2.097 1.00 14.11 C ATOM 400 ND1 HIS A 28 -7.258 -0.464 -0.985 1.00 44.44 N ATOM 401 CD2 HIS A 28 -7.366 -1.011 -3.096 1.00 65.12 C ATOM 402 CE1 HIS A 28 -8.538 -0.559 -1.299 1.00 33.50 C ATOM 403 NE2 HIS A 28 -8.630 -0.890 -2.575 1.00 33.44 N ATOM 0 H HIS A 28 -3.974 -2.471 -3.494 1.00 54.34 H new ATOM 0 HA HIS A 28 -5.157 -0.060 -4.121 1.00 71.41 H new ATOM 0 HB2 HIS A 28 -4.629 -1.689 -1.740 1.00 75.20 H new ATOM 0 HB3 HIS A 28 -4.656 0.022 -1.364 1.00 75.20 H new ATOM 0 HD2 HIS A 28 -7.115 -1.272 -4.114 1.00 65.12 H new ATOM 0 HE1 HIS A 28 -9.368 -0.394 -0.627 1.00 33.50 H new ATOM 0 HE2 HIS A 28 -9.499 -1.032 -3.089 1.00 33.44 H new ATOM 410 N GLN A 29 -2.077 0.280 -3.106 1.00 65.02 N ATOM 411 CA GLN A 29 -0.982 1.231 -2.952 1.00 54.12 C ATOM 412 C GLN A 29 -0.191 1.363 -4.250 1.00 62.52 C ATOM 413 O GLN A 29 0.527 2.343 -4.453 1.00 52.14 O ATOM 414 CB GLN A 29 -0.054 0.795 -1.817 1.00 1.43 C ATOM 415 CG GLN A 29 0.412 -0.647 -1.933 1.00 1.02 C ATOM 416 CD GLN A 29 -0.253 -1.558 -0.919 1.00 52.02 C ATOM 417 OE1 GLN A 29 -1.479 -1.670 -0.878 1.00 53.02 O ATOM 418 NE2 GLN A 29 0.554 -2.216 -0.096 1.00 34.05 N ATOM 0 H GLN A 29 -1.797 -0.699 -3.046 1.00 65.02 H new ATOM 0 HA GLN A 29 -1.410 2.203 -2.707 1.00 54.12 H new ATOM 0 HB2 GLN A 29 0.817 1.450 -1.799 1.00 1.43 H new ATOM 0 HB3 GLN A 29 -0.570 0.926 -0.866 1.00 1.43 H new ATOM 0 HG2 GLN A 29 0.202 -1.013 -2.938 1.00 1.02 H new ATOM 0 HG3 GLN A 29 1.493 -0.688 -1.799 1.00 1.02 H new ATOM 0 HE21 GLN A 29 1.564 -2.093 -0.166 1.00 34.05 H new ATOM 0 HE22 GLN A 29 0.164 -2.845 0.606 1.00 34.05 H new ATOM 425 N ILE A 30 -0.326 0.371 -5.123 1.00 64.42 N ATOM 426 CA ILE A 30 0.376 0.376 -6.400 1.00 63.14 C ATOM 427 C ILE A 30 0.103 1.663 -7.172 1.00 13.11 C ATOM 428 O ILE A 30 0.961 2.153 -7.906 1.00 42.33 O ATOM 429 CB ILE A 30 -0.027 -0.827 -7.271 1.00 32.25 C ATOM 430 CG1 ILE A 30 0.849 -2.038 -6.943 1.00 72.05 C ATOM 431 CG2 ILE A 30 0.078 -0.474 -8.747 1.00 23.51 C ATOM 432 CD1 ILE A 30 1.047 -2.258 -5.460 1.00 1.32 C ATOM 0 H ILE A 30 -0.916 -0.447 -4.969 1.00 64.42 H new ATOM 0 HA ILE A 30 1.440 0.308 -6.174 1.00 63.14 H new ATOM 0 HB ILE A 30 -1.064 -1.082 -7.053 1.00 32.25 H new ATOM 0 HG12 ILE A 30 0.398 -2.930 -7.377 1.00 72.05 H new ATOM 0 HG13 ILE A 30 1.823 -1.910 -7.416 1.00 72.05 H new ATOM 0 HG21 ILE A 30 -0.211 -1.336 -9.349 1.00 23.51 H new ATOM 0 HG22 ILE A 30 -0.585 0.362 -8.969 1.00 23.51 H new ATOM 0 HG23 ILE A 30 1.105 -0.195 -8.982 1.00 23.51 H new ATOM 0 HD11 ILE A 30 1.678 -3.133 -5.303 1.00 1.32 H new ATOM 0 HD12 ILE A 30 1.526 -1.382 -5.023 1.00 1.32 H new ATOM 0 HD13 ILE A 30 0.080 -2.418 -4.984 1.00 1.32 H new ATOM 443 N TYR A 31 -1.098 2.205 -7.000 1.00 70.31 N ATOM 444 CA TYR A 31 -1.486 3.434 -7.682 1.00 0.22 C ATOM 445 C TYR A 31 -1.510 4.610 -6.711 1.00 2.22 C ATOM 446 O TYR A 31 -2.091 5.656 -7.001 1.00 32.13 O ATOM 447 CB TYR A 31 -2.860 3.269 -8.334 1.00 30.43 C ATOM 448 CG TYR A 31 -3.929 2.786 -7.380 1.00 71.32 C ATOM 449 CD1 TYR A 31 -4.567 3.669 -6.517 1.00 20.20 C ATOM 450 CD2 TYR A 31 -4.302 1.448 -7.340 1.00 63.32 C ATOM 451 CE1 TYR A 31 -5.544 3.234 -5.643 1.00 32.33 C ATOM 452 CE2 TYR A 31 -5.279 1.004 -6.471 1.00 25.40 C ATOM 453 CZ TYR A 31 -5.897 1.901 -5.624 1.00 32.42 C ATOM 454 OH TYR A 31 -6.869 1.461 -4.756 1.00 4.42 O ATOM 0 H TYR A 31 -1.819 1.813 -6.394 1.00 70.31 H new ATOM 0 HA TYR A 31 -0.747 3.639 -8.456 1.00 0.22 H new ATOM 0 HB2 TYR A 31 -3.168 4.224 -8.758 1.00 30.43 H new ATOM 0 HB3 TYR A 31 -2.778 2.564 -9.161 1.00 30.43 H new ATOM 0 HD1 TYR A 31 -4.294 4.714 -6.530 1.00 20.20 H new ATOM 0 HD2 TYR A 31 -3.819 0.743 -8.000 1.00 63.32 H new ATOM 0 HE1 TYR A 31 -6.029 3.934 -4.978 1.00 32.33 H new ATOM 0 HE2 TYR A 31 -5.558 -0.039 -6.454 1.00 25.40 H new ATOM 0 HH TYR A 31 -7.529 0.928 -5.247 1.00 4.42 H new ATOM 463 N GLN A 32 -0.875 4.431 -5.558 1.00 31.23 N ATOM 464 CA GLN A 32 -0.823 5.477 -4.543 1.00 15.10 C ATOM 465 C GLN A 32 0.497 6.237 -4.613 1.00 3.52 C ATOM 466 O GLN A 32 0.556 7.428 -4.304 1.00 10.01 O ATOM 467 CB GLN A 32 -1.006 4.874 -3.149 1.00 23.33 C ATOM 468 CG GLN A 32 -2.460 4.655 -2.766 1.00 10.31 C ATOM 469 CD GLN A 32 -2.613 3.963 -1.426 1.00 2.11 C ATOM 470 OE1 GLN A 32 -1.636 3.756 -0.706 1.00 10.13 O ATOM 471 NE2 GLN A 32 -3.844 3.601 -1.083 1.00 43.12 N ATOM 0 H GLN A 32 -0.389 3.571 -5.303 1.00 31.23 H new ATOM 0 HA GLN A 32 -1.635 6.178 -4.737 1.00 15.10 H new ATOM 0 HB2 GLN A 32 -0.479 3.921 -3.103 1.00 23.33 H new ATOM 0 HB3 GLN A 32 -0.541 5.531 -2.414 1.00 23.33 H new ATOM 0 HG2 GLN A 32 -2.972 5.617 -2.734 1.00 10.31 H new ATOM 0 HG3 GLN A 32 -2.949 4.059 -3.536 1.00 10.31 H new ATOM 0 HE21 GLN A 32 -4.625 3.792 -1.710 1.00 43.12 H new ATOM 0 HE22 GLN A 32 -4.008 3.132 -0.192 1.00 43.12 H new ATOM 478 N PHE A 33 1.554 5.542 -5.019 1.00 3.24 N ATOM 479 CA PHE A 33 2.874 6.152 -5.127 1.00 71.50 C ATOM 480 C PHE A 33 3.124 6.658 -6.544 1.00 50.24 C ATOM 481 O PHE A 33 4.012 7.480 -6.776 1.00 24.30 O ATOM 482 CB PHE A 33 3.958 5.145 -4.735 1.00 42.52 C ATOM 483 CG PHE A 33 4.187 4.078 -5.767 1.00 64.21 C ATOM 484 CD1 PHE A 33 5.019 4.311 -6.849 1.00 54.14 C ATOM 485 CD2 PHE A 33 3.571 2.843 -5.653 1.00 12.33 C ATOM 486 CE1 PHE A 33 5.233 3.331 -7.801 1.00 42.31 C ATOM 487 CE2 PHE A 33 3.780 1.860 -6.601 1.00 31.13 C ATOM 488 CZ PHE A 33 4.611 2.104 -7.676 1.00 60.03 C ATOM 0 H PHE A 33 1.522 4.556 -5.279 1.00 3.24 H new ATOM 0 HA PHE A 33 2.912 7.001 -4.444 1.00 71.50 H new ATOM 0 HB2 PHE A 33 4.893 5.678 -4.562 1.00 42.52 H new ATOM 0 HB3 PHE A 33 3.681 4.674 -3.792 1.00 42.52 H new ATOM 0 HD1 PHE A 33 5.507 5.269 -6.951 1.00 54.14 H new ATOM 0 HD2 PHE A 33 2.920 2.646 -4.814 1.00 12.33 H new ATOM 0 HE1 PHE A 33 5.885 3.525 -8.640 1.00 42.31 H new ATOM 0 HE2 PHE A 33 3.293 0.901 -6.501 1.00 31.13 H new ATOM 0 HZ PHE A 33 4.775 1.337 -8.418 1.00 60.03 H new ATOM 497 N THR A 34 2.335 6.163 -7.492 1.00 73.52 N ATOM 498 CA THR A 34 2.470 6.562 -8.887 1.00 63.32 C ATOM 499 C THR A 34 1.121 6.946 -9.483 1.00 51.30 C ATOM 500 O THR A 34 1.010 7.936 -10.207 1.00 62.41 O ATOM 501 CB THR A 34 3.091 5.437 -9.736 1.00 21.40 C ATOM 502 OG1 THR A 34 3.030 5.780 -11.125 1.00 61.22 O ATOM 503 CG2 THR A 34 2.369 4.119 -9.502 1.00 12.33 C ATOM 0 H THR A 34 1.594 5.484 -7.318 1.00 73.52 H new ATOM 0 HA THR A 34 3.132 7.428 -8.904 1.00 63.32 H new ATOM 0 HB THR A 34 4.132 5.320 -9.436 1.00 21.40 H new ATOM 0 HG1 THR A 34 3.428 5.060 -11.658 1.00 61.22 H new ATOM 0 HG21 THR A 34 2.826 3.340 -10.113 1.00 12.33 H new ATOM 0 HG22 THR A 34 2.443 3.845 -8.450 1.00 12.33 H new ATOM 0 HG23 THR A 34 1.319 4.226 -9.776 1.00 12.33 H new ATOM 511 N ASP A 35 0.097 6.158 -9.173 1.00 70.32 N ATOM 512 CA ASP A 35 -1.247 6.417 -9.677 1.00 2.30 C ATOM 513 C ASP A 35 -1.277 6.356 -11.201 1.00 62.33 C ATOM 514 O ASP A 35 -1.526 7.360 -11.869 1.00 23.21 O ATOM 515 CB ASP A 35 -1.739 7.785 -9.200 1.00 30.53 C ATOM 516 CG ASP A 35 -3.196 8.026 -9.537 1.00 34.00 C ATOM 517 OD1 ASP A 35 -3.932 7.035 -9.735 1.00 65.23 O ATOM 518 OD2 ASP A 35 -3.604 9.205 -9.605 1.00 63.34 O ATOM 0 H ASP A 35 0.172 5.335 -8.575 1.00 70.32 H new ATOM 0 HA ASP A 35 -1.910 5.644 -9.287 1.00 2.30 H new ATOM 0 HB2 ASP A 35 -1.601 7.861 -8.121 1.00 30.53 H new ATOM 0 HB3 ASP A 35 -1.130 8.566 -9.655 1.00 30.53 H new