USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 242 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 21 CYS SG : rot -132:sc= 1.09 USER MOD Set 1.2: A 24 CYS SG : rot -130:sc= 1.54 USER MOD Set 1.3: A 36 HIS : no HD1:sc= 0.498 K(o=3.6,f=-12!) USER MOD Set 1.4: A 40 CYS SG : rot 91:sc= 0.426 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN : amide:sc= -0.0766 X(o=-0.077,f=-0.077) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot -11:sc= 0.095 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 243 N LEU A 18 26.657 1.798 20.900 1.00 0.00 N ATOM 244 CA LEU A 18 25.698 2.666 20.206 1.00 0.00 C ATOM 245 C LEU A 18 24.437 1.857 19.847 1.00 0.00 C ATOM 246 O LEU A 18 24.466 0.622 19.815 1.00 0.00 O ATOM 247 CB LEU A 18 26.333 3.232 18.913 1.00 0.00 C ATOM 248 CG LEU A 18 27.620 4.073 19.050 1.00 0.00 C ATOM 249 CD1 LEU A 18 28.148 4.437 17.662 1.00 0.00 C ATOM 250 CD2 LEU A 18 27.410 5.378 19.814 1.00 0.00 C ATOM 0 HA LEU A 18 25.428 3.493 20.862 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.550 2.393 18.252 1.00 0.00 H new ATOM 0 HB3 LEU A 18 25.584 3.846 18.413 1.00 0.00 H new ATOM 0 HG LEU A 18 28.324 3.456 19.608 1.00 0.00 H new ATOM 0 HD11 LEU A 18 29.057 5.031 17.763 1.00 0.00 H new ATOM 0 HD12 LEU A 18 28.370 3.526 17.107 1.00 0.00 H new ATOM 0 HD13 LEU A 18 27.395 5.014 17.126 1.00 0.00 H new ATOM 0 HD21 LEU A 18 28.354 5.920 19.874 1.00 0.00 H new ATOM 0 HD22 LEU A 18 26.672 5.989 19.294 1.00 0.00 H new ATOM 0 HD23 LEU A 18 27.054 5.157 20.820 1.00 0.00 H new ATOM 262 N ARG A 19 23.355 2.555 19.491 1.00 0.00 N ATOM 263 CA ARG A 19 22.131 1.987 18.903 1.00 0.00 C ATOM 264 C ARG A 19 21.731 2.790 17.665 1.00 0.00 C ATOM 265 O ARG A 19 21.761 4.022 17.694 1.00 0.00 O ATOM 266 CB ARG A 19 21.011 1.984 19.967 1.00 0.00 C ATOM 267 CG ARG A 19 19.653 1.450 19.472 1.00 0.00 C ATOM 268 CD ARG A 19 19.691 -0.032 19.069 1.00 0.00 C ATOM 269 NE ARG A 19 18.509 -0.399 18.264 1.00 0.00 N ATOM 270 CZ ARG A 19 18.039 -1.616 18.050 1.00 0.00 C ATOM 271 NH1 ARG A 19 18.596 -2.678 18.563 1.00 0.00 N1+ ATOM 272 NH2 ARG A 19 16.990 -1.790 17.302 1.00 0.00 N ATOM 0 H ARG A 19 23.302 3.567 19.607 1.00 0.00 H new ATOM 0 HA ARG A 19 22.306 0.958 18.588 1.00 0.00 H new ATOM 0 HB2 ARG A 19 21.336 1.381 20.815 1.00 0.00 H new ATOM 0 HB3 ARG A 19 20.874 3.001 20.333 1.00 0.00 H new ATOM 0 HG2 ARG A 19 18.909 1.587 20.257 1.00 0.00 H new ATOM 0 HG3 ARG A 19 19.327 2.043 18.617 1.00 0.00 H new ATOM 0 HD2 ARG A 19 20.598 -0.233 18.499 1.00 0.00 H new ATOM 0 HD3 ARG A 19 19.732 -0.654 19.964 1.00 0.00 H new ATOM 0 HE ARG A 19 18.000 0.369 17.826 1.00 0.00 H new ATOM 0 HH11 ARG A 19 19.423 -2.586 19.152 1.00 0.00 H new ATOM 0 HH12 ARG A 19 18.204 -3.601 18.375 1.00 0.00 H new ATOM 0 HH21 ARG A 19 16.527 -0.986 16.878 1.00 0.00 H new ATOM 0 HH22 ARG A 19 16.630 -2.730 17.139 1.00 0.00 H new ATOM 286 N ARG A 20 21.329 2.087 16.598 1.00 0.00 N ATOM 287 CA ARG A 20 20.784 2.674 15.362 1.00 0.00 C ATOM 288 C ARG A 20 19.250 2.623 15.330 1.00 0.00 C ATOM 289 O ARG A 20 18.643 1.712 15.900 1.00 0.00 O ATOM 290 CB ARG A 20 21.422 2.016 14.119 1.00 0.00 C ATOM 291 CG ARG A 20 21.049 0.539 13.892 1.00 0.00 C ATOM 292 CD ARG A 20 21.684 -0.029 12.612 1.00 0.00 C ATOM 293 NE ARG A 20 23.129 -0.313 12.764 1.00 0.00 N ATOM 294 CZ ARG A 20 24.146 0.289 12.171 1.00 0.00 C ATOM 295 NH1 ARG A 20 24.004 1.358 11.440 1.00 0.00 N1+ ATOM 296 NH2 ARG A 20 25.352 -0.189 12.295 1.00 0.00 N ATOM 0 H ARG A 20 21.374 1.068 16.568 1.00 0.00 H new ATOM 0 HA ARG A 20 21.050 3.731 15.345 1.00 0.00 H new ATOM 0 HB2 ARG A 20 21.132 2.587 13.237 1.00 0.00 H new ATOM 0 HB3 ARG A 20 22.506 2.091 14.205 1.00 0.00 H new ATOM 0 HG2 ARG A 20 21.372 -0.052 14.749 1.00 0.00 H new ATOM 0 HG3 ARG A 20 19.965 0.445 13.831 1.00 0.00 H new ATOM 0 HD2 ARG A 20 21.166 -0.946 12.331 1.00 0.00 H new ATOM 0 HD3 ARG A 20 21.542 0.680 11.796 1.00 0.00 H new ATOM 0 HE ARG A 20 23.370 -1.067 13.407 1.00 0.00 H new ATOM 0 HH11 ARG A 20 23.078 1.765 11.306 1.00 0.00 H new ATOM 0 HH12 ARG A 20 24.819 1.788 11.002 1.00 0.00 H new ATOM 0 HH21 ARG A 20 25.513 -1.029 12.850 1.00 0.00 H new ATOM 0 HH22 ARG A 20 26.135 0.277 11.837 1.00 0.00 H new ATOM 310 N CYS A 21 18.641 3.579 14.628 1.00 0.00 N ATOM 311 CA CYS A 21 17.203 3.632 14.359 1.00 0.00 C ATOM 312 C CYS A 21 16.911 3.071 12.954 1.00 0.00 C ATOM 313 O CYS A 21 17.404 3.592 11.947 1.00 0.00 O ATOM 314 CB CYS A 21 16.747 5.088 14.522 1.00 0.00 C ATOM 315 SG CYS A 21 14.941 5.204 14.353 1.00 0.00 S ATOM 0 H CYS A 21 19.150 4.362 14.218 1.00 0.00 H new ATOM 0 HA CYS A 21 16.644 3.013 15.061 1.00 0.00 H new ATOM 0 HB2 CYS A 21 17.053 5.465 15.498 1.00 0.00 H new ATOM 0 HB3 CYS A 21 17.231 5.714 13.772 1.00 0.00 H new ATOM 0 HG CYS A 21 14.642 6.178 13.545 1.00 0.00 H new ATOM 320 N SER A 22 16.106 2.008 12.880 1.00 0.00 N ATOM 321 CA SER A 22 15.742 1.305 11.633 1.00 0.00 C ATOM 322 C SER A 22 14.852 2.119 10.676 1.00 0.00 C ATOM 323 O SER A 22 14.615 1.688 9.545 1.00 0.00 O ATOM 324 CB SER A 22 15.064 -0.033 11.962 1.00 0.00 C ATOM 325 OG SER A 22 13.948 0.156 12.822 1.00 0.00 O ATOM 0 H SER A 22 15.673 1.596 13.707 1.00 0.00 H new ATOM 0 HA SER A 22 16.680 1.143 11.103 1.00 0.00 H new ATOM 0 HB2 SER A 22 14.739 -0.516 11.040 1.00 0.00 H new ATOM 0 HB3 SER A 22 15.783 -0.702 12.436 1.00 0.00 H new ATOM 0 HG SER A 22 13.533 -0.711 13.015 1.00 0.00 H new ATOM 331 N GLN A 23 14.389 3.300 11.098 1.00 0.00 N ATOM 332 CA GLN A 23 13.510 4.196 10.330 1.00 0.00 C ATOM 333 C GLN A 23 14.119 5.598 10.096 1.00 0.00 C ATOM 334 O GLN A 23 13.545 6.380 9.330 1.00 0.00 O ATOM 335 CB GLN A 23 12.147 4.291 11.040 1.00 0.00 C ATOM 336 CG GLN A 23 11.382 2.956 11.044 1.00 0.00 C ATOM 337 CD GLN A 23 10.036 3.075 11.758 1.00 0.00 C ATOM 338 OE1 GLN A 23 9.890 2.759 12.933 1.00 0.00 O ATOM 339 NE2 GLN A 23 8.998 3.533 11.087 1.00 0.00 N ATOM 0 H GLN A 23 14.623 3.675 12.017 1.00 0.00 H new ATOM 0 HA GLN A 23 13.383 3.767 9.336 1.00 0.00 H new ATOM 0 HB2 GLN A 23 12.300 4.620 12.068 1.00 0.00 H new ATOM 0 HB3 GLN A 23 11.539 5.051 10.549 1.00 0.00 H new ATOM 0 HG2 GLN A 23 11.221 2.626 10.018 1.00 0.00 H new ATOM 0 HG3 GLN A 23 11.987 2.192 11.533 1.00 0.00 H new ATOM 0 HE21 GLN A 23 9.101 3.801 10.108 1.00 0.00 H new ATOM 0 HE22 GLN A 23 8.092 3.620 11.547 1.00 0.00 H new ATOM 348 N CYS A 24 15.287 5.893 10.689 1.00 0.00 N ATOM 349 CA CYS A 24 15.928 7.217 10.670 1.00 0.00 C ATOM 350 C CYS A 24 17.420 7.182 10.256 1.00 0.00 C ATOM 351 O CYS A 24 17.942 8.181 9.757 1.00 0.00 O ATOM 352 CB CYS A 24 15.788 7.865 12.062 1.00 0.00 C ATOM 353 SG CYS A 24 14.079 7.863 12.685 1.00 0.00 S ATOM 0 H CYS A 24 15.825 5.199 11.208 1.00 0.00 H new ATOM 0 HA CYS A 24 15.416 7.806 9.909 1.00 0.00 H new ATOM 0 HB2 CYS A 24 16.426 7.334 12.769 1.00 0.00 H new ATOM 0 HB3 CYS A 24 16.150 8.892 12.015 1.00 0.00 H new ATOM 0 HG CYS A 24 13.764 9.057 13.090 1.00 0.00 H new ATOM 358 N GLY A 25 18.118 6.057 10.465 1.00 0.00 N ATOM 359 CA GLY A 25 19.525 5.852 10.086 1.00 0.00 C ATOM 360 C GLY A 25 20.576 6.507 11.000 1.00 0.00 C ATOM 361 O GLY A 25 21.770 6.246 10.835 1.00 0.00 O ATOM 0 H GLY A 25 17.708 5.239 10.916 1.00 0.00 H new ATOM 0 HA2 GLY A 25 19.719 4.780 10.054 1.00 0.00 H new ATOM 0 HA3 GLY A 25 19.666 6.232 9.074 1.00 0.00 H new ATOM 365 N ILE A 26 20.163 7.341 11.962 1.00 0.00 N ATOM 366 CA ILE A 26 21.024 7.944 12.998 1.00 0.00 C ATOM 367 C ILE A 26 21.541 6.892 14.004 1.00 0.00 C ATOM 368 O ILE A 26 20.897 5.860 14.215 1.00 0.00 O ATOM 369 CB ILE A 26 20.251 9.101 13.684 1.00 0.00 C ATOM 370 CG1 ILE A 26 21.182 9.990 14.543 1.00 0.00 C ATOM 371 CG2 ILE A 26 19.042 8.586 14.488 1.00 0.00 C ATOM 372 CD1 ILE A 26 20.538 11.295 15.029 1.00 0.00 C ATOM 0 H ILE A 26 19.188 7.627 12.047 1.00 0.00 H new ATOM 0 HA ILE A 26 21.918 8.356 12.529 1.00 0.00 H new ATOM 0 HB ILE A 26 19.857 9.734 12.889 1.00 0.00 H new ATOM 0 HG12 ILE A 26 21.514 9.418 15.409 1.00 0.00 H new ATOM 0 HG13 ILE A 26 22.072 10.232 13.962 1.00 0.00 H new ATOM 0 HG21 ILE A 26 18.528 9.428 14.952 1.00 0.00 H new ATOM 0 HG22 ILE A 26 18.356 8.066 13.820 1.00 0.00 H new ATOM 0 HG23 ILE A 26 19.385 7.899 15.262 1.00 0.00 H new ATOM 0 HD11 ILE A 26 21.259 11.857 15.623 1.00 0.00 H new ATOM 0 HD12 ILE A 26 20.232 11.892 14.170 1.00 0.00 H new ATOM 0 HD13 ILE A 26 19.665 11.065 15.640 1.00 0.00 H new ATOM 384 N LEU A 27 22.680 7.169 14.655 1.00 0.00 N ATOM 385 CA LEU A 27 23.255 6.376 15.753 1.00 0.00 C ATOM 386 C LEU A 27 23.447 7.257 17.000 1.00 0.00 C ATOM 387 O LEU A 27 24.053 8.327 16.908 1.00 0.00 O ATOM 388 CB LEU A 27 24.618 5.762 15.358 1.00 0.00 C ATOM 389 CG LEU A 27 24.583 4.563 14.394 1.00 0.00 C ATOM 390 CD1 LEU A 27 24.374 4.960 12.932 1.00 0.00 C ATOM 391 CD2 LEU A 27 25.912 3.808 14.454 1.00 0.00 C ATOM 0 H LEU A 27 23.249 7.983 14.423 1.00 0.00 H new ATOM 0 HA LEU A 27 22.558 5.567 15.970 1.00 0.00 H new ATOM 0 HB2 LEU A 27 25.225 6.545 14.905 1.00 0.00 H new ATOM 0 HB3 LEU A 27 25.128 5.451 16.270 1.00 0.00 H new ATOM 0 HG LEU A 27 23.739 3.954 14.718 1.00 0.00 H new ATOM 0 HD11 LEU A 27 24.360 4.065 12.310 1.00 0.00 H new ATOM 0 HD12 LEU A 27 23.425 5.487 12.830 1.00 0.00 H new ATOM 0 HD13 LEU A 27 25.187 5.611 12.612 1.00 0.00 H new ATOM 0 HD21 LEU A 27 25.880 2.961 13.769 1.00 0.00 H new ATOM 0 HD22 LEU A 27 26.724 4.477 14.167 1.00 0.00 H new ATOM 0 HD23 LEU A 27 26.081 3.448 15.469 1.00 0.00 H new ATOM 403 N LEU A 28 22.978 6.788 18.163 1.00 0.00 N ATOM 404 CA LEU A 28 23.102 7.458 19.470 1.00 0.00 C ATOM 405 C LEU A 28 23.707 6.486 20.511 1.00 0.00 C ATOM 406 O LEU A 28 23.502 5.276 20.383 1.00 0.00 O ATOM 407 CB LEU A 28 21.719 7.934 19.982 1.00 0.00 C ATOM 408 CG LEU A 28 20.917 9.008 19.216 1.00 0.00 C ATOM 409 CD1 LEU A 28 21.759 10.205 18.783 1.00 0.00 C ATOM 410 CD2 LEU A 28 20.159 8.452 18.012 1.00 0.00 C ATOM 0 H LEU A 28 22.483 5.898 18.225 1.00 0.00 H new ATOM 0 HA LEU A 28 23.754 8.322 19.340 1.00 0.00 H new ATOM 0 HB2 LEU A 28 21.084 7.051 20.054 1.00 0.00 H new ATOM 0 HB3 LEU A 28 21.864 8.306 20.996 1.00 0.00 H new ATOM 0 HG LEU A 28 20.187 9.357 19.947 1.00 0.00 H new ATOM 0 HD11 LEU A 28 21.130 10.919 18.251 1.00 0.00 H new ATOM 0 HD12 LEU A 28 22.188 10.685 19.662 1.00 0.00 H new ATOM 0 HD13 LEU A 28 22.561 9.867 18.126 1.00 0.00 H new ATOM 0 HD21 LEU A 28 19.617 9.259 17.519 1.00 0.00 H new ATOM 0 HD22 LEU A 28 20.865 8.008 17.311 1.00 0.00 H new ATOM 0 HD23 LEU A 28 19.453 7.692 18.346 1.00 0.00 H new ATOM 422 N PRO A 29 24.421 6.968 21.552 1.00 0.00 N ATOM 423 CA PRO A 29 25.027 6.102 22.568 1.00 0.00 C ATOM 424 C PRO A 29 24.008 5.484 23.541 1.00 0.00 C ATOM 425 O PRO A 29 23.779 4.275 23.492 1.00 0.00 O ATOM 426 CB PRO A 29 26.086 6.968 23.265 1.00 0.00 C ATOM 427 CG PRO A 29 25.577 8.397 23.075 1.00 0.00 C ATOM 428 CD PRO A 29 24.861 8.346 21.725 1.00 0.00 C ATOM 0 HA PRO A 29 25.478 5.222 22.108 1.00 0.00 H new ATOM 0 HB2 PRO A 29 26.178 6.714 24.321 1.00 0.00 H new ATOM 0 HB3 PRO A 29 27.071 6.832 22.818 1.00 0.00 H new ATOM 0 HG2 PRO A 29 24.900 8.692 23.877 1.00 0.00 H new ATOM 0 HG3 PRO A 29 26.396 9.117 23.068 1.00 0.00 H new ATOM 0 HD2 PRO A 29 24.013 9.031 21.708 1.00 0.00 H new ATOM 0 HD3 PRO A 29 25.529 8.646 20.918 1.00 0.00 H new ATOM 436 N LEU A 30 23.394 6.298 24.414 1.00 0.00 N ATOM 437 CA LEU A 30 22.448 5.859 25.458 1.00 0.00 C ATOM 438 C LEU A 30 21.594 7.024 26.016 1.00 0.00 C ATOM 439 O LEU A 30 20.371 6.940 25.903 1.00 0.00 O ATOM 440 CB LEU A 30 23.214 5.109 26.582 1.00 0.00 C ATOM 441 CG LEU A 30 22.911 3.599 26.627 1.00 0.00 C ATOM 442 CD1 LEU A 30 24.014 2.849 27.373 1.00 0.00 C ATOM 443 CD2 LEU A 30 21.585 3.318 27.334 1.00 0.00 C ATOM 0 H LEU A 30 23.544 7.307 24.415 1.00 0.00 H new ATOM 0 HA LEU A 30 21.739 5.169 25.000 1.00 0.00 H new ATOM 0 HB2 LEU A 30 24.285 5.253 26.440 1.00 0.00 H new ATOM 0 HB3 LEU A 30 22.958 5.552 27.544 1.00 0.00 H new ATOM 0 HG LEU A 30 22.854 3.256 25.594 1.00 0.00 H new ATOM 0 HD11 LEU A 30 23.781 1.784 27.393 1.00 0.00 H new ATOM 0 HD12 LEU A 30 24.966 3.002 26.865 1.00 0.00 H new ATOM 0 HD13 LEU A 30 24.083 3.225 28.394 1.00 0.00 H new ATOM 0 HD21 LEU A 30 21.401 2.244 27.349 1.00 0.00 H new ATOM 0 HD22 LEU A 30 21.632 3.692 28.357 1.00 0.00 H new ATOM 0 HD23 LEU A 30 20.776 3.817 26.801 1.00 0.00 H new ATOM 455 N PRO A 31 22.164 8.131 26.551 1.00 0.00 N ATOM 456 CA PRO A 31 21.353 9.239 27.072 1.00 0.00 C ATOM 457 C PRO A 31 20.749 10.133 25.971 1.00 0.00 C ATOM 458 O PRO A 31 19.597 10.550 26.087 1.00 0.00 O ATOM 459 CB PRO A 31 22.275 10.020 28.012 1.00 0.00 C ATOM 460 CG PRO A 31 23.677 9.737 27.478 1.00 0.00 C ATOM 461 CD PRO A 31 23.565 8.319 26.919 1.00 0.00 C ATOM 0 HA PRO A 31 20.477 8.854 27.594 1.00 0.00 H new ATOM 0 HB2 PRO A 31 22.050 11.086 27.996 1.00 0.00 H new ATOM 0 HB3 PRO A 31 22.167 9.687 29.044 1.00 0.00 H new ATOM 0 HG2 PRO A 31 23.965 10.451 26.706 1.00 0.00 H new ATOM 0 HG3 PRO A 31 24.427 9.800 28.266 1.00 0.00 H new ATOM 0 HD2 PRO A 31 24.215 8.190 26.053 1.00 0.00 H new ATOM 0 HD3 PRO A 31 23.874 7.583 27.662 1.00 0.00 H new ATOM 469 N ILE A 32 21.470 10.391 24.869 1.00 0.00 N ATOM 470 CA ILE A 32 20.928 11.140 23.713 1.00 0.00 C ATOM 471 C ILE A 32 19.855 10.318 22.970 1.00 0.00 C ATOM 472 O ILE A 32 18.921 10.887 22.400 1.00 0.00 O ATOM 473 CB ILE A 32 22.052 11.640 22.766 1.00 0.00 C ATOM 474 CG1 ILE A 32 23.107 12.493 23.518 1.00 0.00 C ATOM 475 CG2 ILE A 32 21.475 12.510 21.631 1.00 0.00 C ATOM 476 CD1 ILE A 32 24.371 11.710 23.882 1.00 0.00 C ATOM 0 H ILE A 32 22.438 10.091 24.749 1.00 0.00 H new ATOM 0 HA ILE A 32 20.437 12.033 24.100 1.00 0.00 H new ATOM 0 HB ILE A 32 22.524 10.745 22.361 1.00 0.00 H new ATOM 0 HG12 ILE A 32 23.382 13.346 22.899 1.00 0.00 H new ATOM 0 HG13 ILE A 32 22.660 12.891 24.429 1.00 0.00 H new ATOM 0 HG21 ILE A 32 22.284 12.846 20.983 1.00 0.00 H new ATOM 0 HG22 ILE A 32 20.764 11.924 21.049 1.00 0.00 H new ATOM 0 HG23 ILE A 32 20.968 13.376 22.058 1.00 0.00 H new ATOM 0 HD11 ILE A 32 25.067 12.365 24.406 1.00 0.00 H new ATOM 0 HD12 ILE A 32 24.107 10.872 24.527 1.00 0.00 H new ATOM 0 HD13 ILE A 32 24.841 11.334 22.973 1.00 0.00 H new ATOM 488 N LEU A 33 19.920 8.979 23.038 1.00 0.00 N ATOM 489 CA LEU A 33 18.889 8.092 22.483 1.00 0.00 C ATOM 490 C LEU A 33 17.498 8.371 23.071 1.00 0.00 C ATOM 491 O LEU A 33 16.522 8.203 22.350 1.00 0.00 O ATOM 492 CB LEU A 33 19.291 6.615 22.675 1.00 0.00 C ATOM 493 CG LEU A 33 18.363 5.587 21.989 1.00 0.00 C ATOM 494 CD1 LEU A 33 18.397 5.667 20.461 1.00 0.00 C ATOM 495 CD2 LEU A 33 18.777 4.174 22.395 1.00 0.00 C ATOM 0 H LEU A 33 20.692 8.481 23.481 1.00 0.00 H new ATOM 0 HA LEU A 33 18.821 8.299 21.415 1.00 0.00 H new ATOM 0 HB2 LEU A 33 20.303 6.478 22.294 1.00 0.00 H new ATOM 0 HB3 LEU A 33 19.320 6.399 23.743 1.00 0.00 H new ATOM 0 HG LEU A 33 17.350 5.822 22.316 1.00 0.00 H new ATOM 0 HD11 LEU A 33 17.724 4.919 20.042 1.00 0.00 H new ATOM 0 HD12 LEU A 33 18.080 6.660 20.141 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.411 5.479 20.109 1.00 0.00 H new ATOM 0 HD21 LEU A 33 18.122 3.450 21.911 1.00 0.00 H new ATOM 0 HD22 LEU A 33 19.807 3.994 22.087 1.00 0.00 H new ATOM 0 HD23 LEU A 33 18.698 4.068 23.477 1.00 0.00 H new ATOM 507 N ASN A 34 17.373 8.848 24.317 1.00 0.00 N ATOM 508 CA ASN A 34 16.071 9.205 24.898 1.00 0.00 C ATOM 509 C ASN A 34 15.342 10.300 24.092 1.00 0.00 C ATOM 510 O ASN A 34 14.130 10.194 23.886 1.00 0.00 O ATOM 511 CB ASN A 34 16.241 9.628 26.371 1.00 0.00 C ATOM 512 CG ASN A 34 16.677 8.487 27.278 1.00 0.00 C ATOM 513 OD1 ASN A 34 17.786 8.449 27.793 1.00 0.00 O ATOM 514 ND2 ASN A 34 15.818 7.521 27.518 1.00 0.00 N ATOM 0 H ASN A 34 18.163 8.996 24.945 1.00 0.00 H new ATOM 0 HA ASN A 34 15.443 8.315 24.853 1.00 0.00 H new ATOM 0 HB2 ASN A 34 16.977 10.430 26.429 1.00 0.00 H new ATOM 0 HB3 ASN A 34 15.298 10.033 26.737 1.00 0.00 H new ATOM 0 HD21 ASN A 34 16.078 6.747 28.130 1.00 0.00 H new ATOM 0 HD22 ASN A 34 14.891 7.545 27.093 1.00 0.00 H new ATOM 521 N GLN A 35 16.066 11.309 23.587 1.00 0.00 N ATOM 522 CA GLN A 35 15.496 12.362 22.736 1.00 0.00 C ATOM 523 C GLN A 35 15.021 11.800 21.388 1.00 0.00 C ATOM 524 O GLN A 35 13.906 12.104 20.957 1.00 0.00 O ATOM 525 CB GLN A 35 16.519 13.491 22.523 1.00 0.00 C ATOM 526 CG GLN A 35 15.891 14.704 21.811 1.00 0.00 C ATOM 527 CD GLN A 35 16.931 15.767 21.465 1.00 0.00 C ATOM 528 OE1 GLN A 35 17.278 16.628 22.265 1.00 0.00 O ATOM 529 NE2 GLN A 35 17.466 15.758 20.260 1.00 0.00 N ATOM 0 H GLN A 35 17.066 11.418 23.758 1.00 0.00 H new ATOM 0 HA GLN A 35 14.625 12.771 23.248 1.00 0.00 H new ATOM 0 HB2 GLN A 35 16.922 13.803 23.487 1.00 0.00 H new ATOM 0 HB3 GLN A 35 17.356 13.117 21.934 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.395 14.372 20.899 1.00 0.00 H new ATOM 0 HG3 GLN A 35 15.124 15.142 22.450 1.00 0.00 H new ATOM 0 HE21 GLN A 35 17.187 15.047 19.583 1.00 0.00 H new ATOM 0 HE22 GLN A 35 18.159 16.462 20.004 1.00 0.00 H new ATOM 538 N HIS A 36 15.831 10.959 20.726 1.00 0.00 N ATOM 539 CA HIS A 36 15.391 10.309 19.489 1.00 0.00 C ATOM 540 C HIS A 36 14.198 9.385 19.753 1.00 0.00 C ATOM 541 O HIS A 36 13.213 9.459 19.032 1.00 0.00 O ATOM 542 CB HIS A 36 16.524 9.549 18.783 1.00 0.00 C ATOM 543 CG HIS A 36 16.118 9.159 17.377 1.00 0.00 C ATOM 544 ND1 HIS A 36 16.098 10.007 16.294 1.00 0.00 N ATOM 545 CD2 HIS A 36 15.574 7.970 16.959 1.00 0.00 C ATOM 546 CE1 HIS A 36 15.558 9.356 15.254 1.00 0.00 C ATOM 547 NE2 HIS A 36 15.204 8.097 15.601 1.00 0.00 N ATOM 0 H HIS A 36 16.777 10.718 21.022 1.00 0.00 H new ATOM 0 HA HIS A 36 15.076 11.104 18.812 1.00 0.00 H new ATOM 0 HB2 HIS A 36 17.418 10.171 18.748 1.00 0.00 H new ATOM 0 HB3 HIS A 36 16.779 8.656 19.353 1.00 0.00 H new ATOM 0 HD2 HIS A 36 15.450 7.086 17.566 1.00 0.00 H new ATOM 0 HE1 HIS A 36 15.423 9.780 14.270 1.00 0.00 H new ATOM 0 HE2 HIS A 36 14.765 7.391 15.010 1.00 0.00 H new ATOM 555 N GLN A 37 14.244 8.563 20.805 1.00 0.00 N ATOM 556 CA GLN A 37 13.204 7.593 21.145 1.00 0.00 C ATOM 557 C GLN A 37 11.832 8.256 21.313 1.00 0.00 C ATOM 558 O GLN A 37 10.881 7.813 20.674 1.00 0.00 O ATOM 559 CB GLN A 37 13.625 6.808 22.402 1.00 0.00 C ATOM 560 CG GLN A 37 12.710 5.617 22.734 1.00 0.00 C ATOM 561 CD GLN A 37 12.679 4.553 21.634 1.00 0.00 C ATOM 562 OE1 GLN A 37 11.652 4.271 21.030 1.00 0.00 O ATOM 563 NE2 GLN A 37 13.794 3.926 21.320 1.00 0.00 N ATOM 0 H GLN A 37 15.026 8.555 21.459 1.00 0.00 H new ATOM 0 HA GLN A 37 13.097 6.892 20.317 1.00 0.00 H new ATOM 0 HB2 GLN A 37 14.643 6.443 22.266 1.00 0.00 H new ATOM 0 HB3 GLN A 37 13.642 7.488 23.254 1.00 0.00 H new ATOM 0 HG2 GLN A 37 13.045 5.158 23.664 1.00 0.00 H new ATOM 0 HG3 GLN A 37 11.697 5.982 22.905 1.00 0.00 H new ATOM 0 HE21 GLN A 37 14.660 4.147 21.812 1.00 0.00 H new ATOM 0 HE22 GLN A 37 13.792 3.219 20.585 1.00 0.00 H new ATOM 572 N GLU A 38 11.710 9.335 22.098 1.00 0.00 N ATOM 573 CA GLU A 38 10.419 10.025 22.249 1.00 0.00 C ATOM 574 C GLU A 38 9.927 10.672 20.940 1.00 0.00 C ATOM 575 O GLU A 38 8.745 10.557 20.613 1.00 0.00 O ATOM 576 CB GLU A 38 10.427 11.018 23.428 1.00 0.00 C ATOM 577 CG GLU A 38 11.291 12.274 23.249 1.00 0.00 C ATOM 578 CD GLU A 38 11.191 13.192 24.483 1.00 0.00 C ATOM 579 OE1 GLU A 38 10.225 13.990 24.572 1.00 0.00 O ATOM 580 OE2 GLU A 38 12.076 13.135 25.372 1.00 0.00 O1- ATOM 0 H GLU A 38 12.476 9.745 22.632 1.00 0.00 H new ATOM 0 HA GLU A 38 9.689 9.253 22.492 1.00 0.00 H new ATOM 0 HB2 GLU A 38 9.401 11.332 23.619 1.00 0.00 H new ATOM 0 HB3 GLU A 38 10.769 10.490 24.318 1.00 0.00 H new ATOM 0 HG2 GLU A 38 12.330 11.986 23.089 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.970 12.817 22.360 1.00 0.00 H new ATOM 587 N LYS A 39 10.817 11.303 20.156 1.00 0.00 N ATOM 588 CA LYS A 39 10.454 12.005 18.910 1.00 0.00 C ATOM 589 C LYS A 39 10.072 11.022 17.795 1.00 0.00 C ATOM 590 O LYS A 39 9.015 11.164 17.182 1.00 0.00 O ATOM 591 CB LYS A 39 11.613 12.952 18.527 1.00 0.00 C ATOM 592 CG LYS A 39 11.214 14.129 17.616 1.00 0.00 C ATOM 593 CD LYS A 39 11.056 13.812 16.119 1.00 0.00 C ATOM 594 CE LYS A 39 12.360 13.424 15.405 1.00 0.00 C ATOM 595 NZ LYS A 39 13.261 14.593 15.206 1.00 0.00 N1+ ATOM 0 H LYS A 39 11.814 11.342 20.368 1.00 0.00 H new ATOM 0 HA LYS A 39 9.559 12.608 19.066 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.054 13.352 19.440 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.388 12.371 18.027 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.272 14.538 17.980 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.964 14.913 17.722 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.340 12.998 16.007 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.629 14.682 15.620 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.879 12.663 15.988 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.125 12.980 14.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.128 14.285 14.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.777 15.310 14.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.508 15.002 16.130 1.00 0.00 H new ATOM 609 N CYS A 40 10.896 9.999 17.576 1.00 0.00 N ATOM 610 CA CYS A 40 10.711 8.920 16.607 1.00 0.00 C ATOM 611 C CYS A 40 9.421 8.124 16.902 1.00 0.00 C ATOM 612 O CYS A 40 8.608 7.912 16.000 1.00 0.00 O ATOM 613 CB CYS A 40 11.997 8.070 16.665 1.00 0.00 C ATOM 614 SG CYS A 40 12.227 6.972 15.243 1.00 0.00 S ATOM 0 H CYS A 40 11.763 9.895 18.102 1.00 0.00 H new ATOM 0 HA CYS A 40 10.569 9.294 15.593 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.856 8.736 16.738 1.00 0.00 H new ATOM 0 HB3 CYS A 40 11.981 7.470 17.575 1.00 0.00 H new ATOM 0 HG CYS A 40 12.906 7.590 14.323 1.00 0.00 H new ATOM 619 N ARG A 41 9.164 7.782 18.178 1.00 0.00 N ATOM 620 CA ARG A 41 7.907 7.163 18.643 1.00 0.00 C ATOM 621 C ARG A 41 6.692 8.060 18.397 1.00 0.00 C ATOM 622 O ARG A 41 5.701 7.585 17.846 1.00 0.00 O ATOM 623 CB ARG A 41 8.062 6.768 20.124 1.00 0.00 C ATOM 624 CG ARG A 41 6.879 6.035 20.780 1.00 0.00 C ATOM 625 CD ARG A 41 5.760 6.975 21.260 1.00 0.00 C ATOM 626 NE ARG A 41 4.903 6.328 22.275 1.00 0.00 N ATOM 627 CZ ARG A 41 5.111 6.282 23.582 1.00 0.00 C ATOM 628 NH1 ARG A 41 6.159 6.817 24.145 1.00 0.00 N1+ ATOM 629 NH2 ARG A 41 4.258 5.683 24.363 1.00 0.00 N ATOM 0 H ARG A 41 9.837 7.931 18.930 1.00 0.00 H new ATOM 0 HA ARG A 41 7.717 6.262 18.059 1.00 0.00 H new ATOM 0 HB2 ARG A 41 8.945 6.135 20.215 1.00 0.00 H new ATOM 0 HB3 ARG A 41 8.259 7.674 20.697 1.00 0.00 H new ATOM 0 HG2 ARG A 41 6.463 5.324 20.067 1.00 0.00 H new ATOM 0 HG3 ARG A 41 7.246 5.458 21.629 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.199 7.881 21.678 1.00 0.00 H new ATOM 0 HD3 ARG A 41 5.150 7.280 20.409 1.00 0.00 H new ATOM 0 HE ARG A 41 4.060 5.867 21.932 1.00 0.00 H new ATOM 0 HH11 ARG A 41 6.857 7.294 23.574 1.00 0.00 H new ATOM 0 HH12 ARG A 41 6.280 6.759 25.156 1.00 0.00 H new ATOM 0 HH21 ARG A 41 3.425 5.246 23.969 1.00 0.00 H new ATOM 0 HH22 ARG A 41 4.423 5.651 25.369 1.00 0.00 H new ATOM 643 N TRP A 42 6.758 9.342 18.775 1.00 0.00 N ATOM 644 CA TRP A 42 5.649 10.289 18.587 1.00 0.00 C ATOM 645 C TRP A 42 5.314 10.505 17.104 1.00 0.00 C ATOM 646 O TRP A 42 4.141 10.497 16.728 1.00 0.00 O ATOM 647 CB TRP A 42 5.965 11.621 19.283 1.00 0.00 C ATOM 648 CG TRP A 42 4.806 12.568 19.374 1.00 0.00 C ATOM 649 CD1 TRP A 42 3.998 12.703 20.452 1.00 0.00 C ATOM 650 CD2 TRP A 42 4.280 13.492 18.367 1.00 0.00 C ATOM 651 NE1 TRP A 42 3.010 13.629 20.183 1.00 0.00 N ATOM 652 CE2 TRP A 42 3.121 14.133 18.905 1.00 0.00 C ATOM 653 CE3 TRP A 42 4.651 13.846 17.050 1.00 0.00 C ATOM 654 CZ2 TRP A 42 2.360 15.056 18.172 1.00 0.00 C ATOM 655 CZ3 TRP A 42 3.890 14.769 16.302 1.00 0.00 C ATOM 656 CH2 TRP A 42 2.745 15.369 16.857 1.00 0.00 C ATOM 0 H TRP A 42 7.579 9.753 19.219 1.00 0.00 H new ATOM 0 HA TRP A 42 4.762 9.854 19.047 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.327 11.413 20.290 1.00 0.00 H new ATOM 0 HB3 TRP A 42 6.777 12.112 18.747 1.00 0.00 H new ATOM 0 HD1 TRP A 42 4.110 12.167 21.383 1.00 0.00 H new ATOM 0 HE1 TRP A 42 2.287 13.906 20.848 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.532 13.403 16.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 1.490 15.520 18.612 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 4.189 15.017 15.294 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.164 16.068 16.274 1.00 0.00 H new ATOM 667 N LEU A 43 6.327 10.630 16.236 1.00 0.00 N ATOM 668 CA LEU A 43 6.115 10.648 14.787 1.00 0.00 C ATOM 669 C LEU A 43 5.507 9.330 14.293 1.00 0.00 C ATOM 670 O LEU A 43 4.504 9.370 13.590 1.00 0.00 O ATOM 671 CB LEU A 43 7.423 10.967 14.040 1.00 0.00 C ATOM 672 CG LEU A 43 7.887 12.433 14.132 1.00 0.00 C ATOM 673 CD1 LEU A 43 9.200 12.588 13.363 1.00 0.00 C ATOM 674 CD2 LEU A 43 6.886 13.424 13.530 1.00 0.00 C ATOM 0 H LEU A 43 7.304 10.720 16.516 1.00 0.00 H new ATOM 0 HA LEU A 43 5.401 11.442 14.570 1.00 0.00 H new ATOM 0 HB2 LEU A 43 8.213 10.327 14.433 1.00 0.00 H new ATOM 0 HB3 LEU A 43 7.296 10.708 12.989 1.00 0.00 H new ATOM 0 HG LEU A 43 7.994 12.659 15.193 1.00 0.00 H new ATOM 0 HD11 LEU A 43 9.536 13.623 13.422 1.00 0.00 H new ATOM 0 HD12 LEU A 43 9.956 11.935 13.799 1.00 0.00 H new ATOM 0 HD13 LEU A 43 9.044 12.317 12.319 1.00 0.00 H new ATOM 0 HD21 LEU A 43 7.274 14.438 13.628 1.00 0.00 H new ATOM 0 HD22 LEU A 43 6.735 13.193 12.475 1.00 0.00 H new ATOM 0 HD23 LEU A 43 5.936 13.347 14.058 1.00 0.00 H new ATOM 686 N ALA A 44 6.042 8.169 14.684 1.00 0.00 N ATOM 687 CA ALA A 44 5.530 6.863 14.258 1.00 0.00 C ATOM 688 C ALA A 44 4.050 6.629 14.628 1.00 0.00 C ATOM 689 O ALA A 44 3.301 6.080 13.815 1.00 0.00 O ATOM 690 CB ALA A 44 6.435 5.760 14.821 1.00 0.00 C ATOM 0 H ALA A 44 6.847 8.109 15.308 1.00 0.00 H new ATOM 0 HA ALA A 44 5.554 6.839 13.169 1.00 0.00 H new ATOM 0 HB1 ALA A 44 6.059 4.786 14.508 1.00 0.00 H new ATOM 0 HB2 ALA A 44 7.450 5.895 14.446 1.00 0.00 H new ATOM 0 HB3 ALA A 44 6.440 5.814 15.910 1.00 0.00 H new ATOM 696 N SER A 45 3.598 7.074 15.809 1.00 0.00 N ATOM 697 CA SER A 45 2.180 7.010 16.200 1.00 0.00 C ATOM 698 C SER A 45 1.307 8.082 15.521 1.00 0.00 C ATOM 699 O SER A 45 0.139 7.816 15.221 1.00 0.00 O ATOM 700 CB SER A 45 2.028 7.068 17.726 1.00 0.00 C ATOM 701 OG SER A 45 2.483 8.298 18.264 1.00 0.00 O ATOM 0 H SER A 45 4.202 7.488 16.519 1.00 0.00 H new ATOM 0 HA SER A 45 1.812 6.048 15.844 1.00 0.00 H new ATOM 0 HB2 SER A 45 0.981 6.923 17.991 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.587 6.248 18.176 1.00 0.00 H new ATOM 0 HG SER A 45 2.960 8.801 17.572 1.00 0.00 H new ATOM 707 N SER A 46 1.857 9.264 15.212 1.00 0.00 N ATOM 708 CA SER A 46 1.164 10.346 14.485 1.00 0.00 C ATOM 709 C SER A 46 1.068 10.118 12.961 1.00 0.00 C ATOM 710 O SER A 46 0.170 10.661 12.313 1.00 0.00 O ATOM 711 CB SER A 46 1.862 11.683 14.776 1.00 0.00 C ATOM 712 OG SER A 46 1.065 12.789 14.372 1.00 0.00 O ATOM 0 H SER A 46 2.816 9.504 15.464 1.00 0.00 H new ATOM 0 HA SER A 46 0.137 10.358 14.849 1.00 0.00 H new ATOM 0 HB2 SER A 46 2.075 11.758 15.842 1.00 0.00 H new ATOM 0 HB3 SER A 46 2.820 11.715 14.256 1.00 0.00 H new ATOM 0 HG SER A 46 1.538 13.624 14.573 1.00 0.00 H new