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 -127:sc= 3.05 USER MOD Set 1.2: A 24 CYS SG : rot 176:sc= 0.289! USER MOD Set 1.3: A 36 HIS : no HD1:sc= 0.456 K(o=4.1,f=-12!) USER MOD Set 1.4: A 40 CYS SG : rot -162:sc= 0.322 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0.04) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN : amide:sc= -0.321 X(o=-0.32,f=-0.063) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot -73:sc= 0.0653 USER MOD Single : A 46 SER OG : rot 85:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 243 N LEU A 18 26.166 1.110 21.413 1.00 0.00 N ATOM 244 CA LEU A 18 25.356 2.048 20.628 1.00 0.00 C ATOM 245 C LEU A 18 24.004 1.436 20.208 1.00 0.00 C ATOM 246 O LEU A 18 23.860 0.216 20.067 1.00 0.00 O ATOM 247 CB LEU A 18 26.135 2.508 19.374 1.00 0.00 C ATOM 248 CG LEU A 18 27.518 3.142 19.622 1.00 0.00 C ATOM 249 CD1 LEU A 18 28.131 3.592 18.295 1.00 0.00 C ATOM 250 CD2 LEU A 18 27.460 4.349 20.555 1.00 0.00 C ATOM 0 HA LEU A 18 25.147 2.907 21.266 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.266 1.647 18.718 1.00 0.00 H new ATOM 0 HB3 LEU A 18 25.520 3.229 18.835 1.00 0.00 H new ATOM 0 HG LEU A 18 28.127 2.374 20.098 1.00 0.00 H new ATOM 0 HD11 LEU A 18 29.108 4.039 18.479 1.00 0.00 H new ATOM 0 HD12 LEU A 18 28.244 2.731 17.636 1.00 0.00 H new ATOM 0 HD13 LEU A 18 27.479 4.327 17.824 1.00 0.00 H new ATOM 0 HD21 LEU A 18 28.464 4.752 20.691 1.00 0.00 H new ATOM 0 HD22 LEU A 18 26.818 5.115 20.120 1.00 0.00 H new ATOM 0 HD23 LEU A 18 27.057 4.043 21.521 1.00 0.00 H new ATOM 262 N ARG A 19 23.041 2.311 19.902 1.00 0.00 N ATOM 263 CA ARG A 19 21.736 1.985 19.306 1.00 0.00 C ATOM 264 C ARG A 19 21.546 2.759 18.005 1.00 0.00 C ATOM 265 O ARG A 19 22.039 3.880 17.865 1.00 0.00 O ATOM 266 CB ARG A 19 20.613 2.308 20.314 1.00 0.00 C ATOM 267 CG ARG A 19 20.259 1.112 21.213 1.00 0.00 C ATOM 268 CD ARG A 19 19.325 0.099 20.526 1.00 0.00 C ATOM 269 NE ARG A 19 17.940 0.598 20.369 1.00 0.00 N ATOM 270 CZ ARG A 19 16.996 0.633 21.296 1.00 0.00 C ATOM 271 NH1 ARG A 19 17.201 0.217 22.516 1.00 0.00 N1+ ATOM 272 NH2 ARG A 19 15.813 1.098 21.013 1.00 0.00 N ATOM 0 H ARG A 19 23.152 3.311 20.069 1.00 0.00 H new ATOM 0 HA ARG A 19 21.697 0.921 19.073 1.00 0.00 H new ATOM 0 HB2 ARG A 19 20.921 3.147 20.938 1.00 0.00 H new ATOM 0 HB3 ARG A 19 19.723 2.625 19.770 1.00 0.00 H new ATOM 0 HG2 ARG A 19 21.177 0.606 21.513 1.00 0.00 H new ATOM 0 HG3 ARG A 19 19.783 1.477 22.123 1.00 0.00 H new ATOM 0 HD2 ARG A 19 19.728 -0.150 19.544 1.00 0.00 H new ATOM 0 HD3 ARG A 19 19.309 -0.823 21.107 1.00 0.00 H new ATOM 0 HE ARG A 19 17.686 0.953 19.447 1.00 0.00 H new ATOM 0 HH11 ARG A 19 18.114 -0.151 22.783 1.00 0.00 H new ATOM 0 HH12 ARG A 19 16.448 0.260 23.203 1.00 0.00 H new ATOM 0 HH21 ARG A 19 15.610 1.438 20.073 1.00 0.00 H new ATOM 0 HH22 ARG A 19 15.089 1.123 21.731 1.00 0.00 H new ATOM 286 N ARG A 20 20.805 2.150 17.073 1.00 0.00 N ATOM 287 CA ARG A 20 20.519 2.658 15.721 1.00 0.00 C ATOM 288 C ARG A 20 19.023 2.562 15.406 1.00 0.00 C ATOM 289 O ARG A 20 18.288 1.864 16.112 1.00 0.00 O ATOM 290 CB ARG A 20 21.412 1.919 14.699 1.00 0.00 C ATOM 291 CG ARG A 20 20.929 0.506 14.324 1.00 0.00 C ATOM 292 CD ARG A 20 22.020 -0.300 13.601 1.00 0.00 C ATOM 293 NE ARG A 20 23.021 -0.851 14.543 1.00 0.00 N ATOM 294 CZ ARG A 20 22.945 -1.996 15.205 1.00 0.00 C ATOM 295 NH1 ARG A 20 21.930 -2.807 15.078 1.00 0.00 N1+ ATOM 296 NH2 ARG A 20 23.895 -2.356 16.020 1.00 0.00 N ATOM 0 H ARG A 20 20.366 1.246 17.246 1.00 0.00 H new ATOM 0 HA ARG A 20 20.764 3.718 15.660 1.00 0.00 H new ATOM 0 HB2 ARG A 20 21.475 2.519 13.791 1.00 0.00 H new ATOM 0 HB3 ARG A 20 22.421 1.847 15.104 1.00 0.00 H new ATOM 0 HG2 ARG A 20 20.623 -0.024 15.226 1.00 0.00 H new ATOM 0 HG3 ARG A 20 20.049 0.581 13.685 1.00 0.00 H new ATOM 0 HD2 ARG A 20 21.559 -1.116 13.044 1.00 0.00 H new ATOM 0 HD3 ARG A 20 22.520 0.339 12.874 1.00 0.00 H new ATOM 0 HE ARG A 20 23.858 -0.289 14.699 1.00 0.00 H new ATOM 0 HH11 ARG A 20 21.161 -2.567 14.453 1.00 0.00 H new ATOM 0 HH12 ARG A 20 21.906 -3.680 15.604 1.00 0.00 H new ATOM 0 HH21 ARG A 20 24.708 -1.754 16.154 1.00 0.00 H new ATOM 0 HH22 ARG A 20 23.826 -3.240 16.525 1.00 0.00 H new ATOM 310 N CYS A 21 18.587 3.244 14.348 1.00 0.00 N ATOM 311 CA CYS A 21 17.179 3.394 13.983 1.00 0.00 C ATOM 312 C CYS A 21 16.994 3.160 12.472 1.00 0.00 C ATOM 313 O CYS A 21 17.509 3.908 11.634 1.00 0.00 O ATOM 314 CB CYS A 21 16.743 4.789 14.462 1.00 0.00 C ATOM 315 SG CYS A 21 14.967 5.042 14.182 1.00 0.00 S ATOM 0 H CYS A 21 19.219 3.720 13.704 1.00 0.00 H new ATOM 0 HA CYS A 21 16.542 2.650 14.462 1.00 0.00 H new ATOM 0 HB2 CYS A 21 16.968 4.901 15.523 1.00 0.00 H new ATOM 0 HB3 CYS A 21 17.312 5.554 13.933 1.00 0.00 H new ATOM 0 HG CYS A 21 14.785 6.149 13.525 1.00 0.00 H new ATOM 320 N SER A 22 16.261 2.094 12.130 1.00 0.00 N ATOM 321 CA SER A 22 16.049 1.579 10.763 1.00 0.00 C ATOM 322 C SER A 22 15.320 2.535 9.801 1.00 0.00 C ATOM 323 O SER A 22 15.197 2.228 8.611 1.00 0.00 O ATOM 324 CB SER A 22 15.281 0.251 10.827 1.00 0.00 C ATOM 325 OG SER A 22 15.921 -0.679 11.692 1.00 0.00 O ATOM 0 H SER A 22 15.773 1.536 12.831 1.00 0.00 H new ATOM 0 HA SER A 22 17.050 1.453 10.350 1.00 0.00 H new ATOM 0 HB2 SER A 22 14.264 0.434 11.175 1.00 0.00 H new ATOM 0 HB3 SER A 22 15.204 -0.175 9.826 1.00 0.00 H new ATOM 0 HG SER A 22 15.407 -1.513 11.713 1.00 0.00 H new ATOM 331 N GLN A 23 14.856 3.690 10.290 1.00 0.00 N ATOM 332 CA GLN A 23 14.184 4.740 9.509 1.00 0.00 C ATOM 333 C GLN A 23 14.846 6.131 9.646 1.00 0.00 C ATOM 334 O GLN A 23 14.350 7.096 9.054 1.00 0.00 O ATOM 335 CB GLN A 23 12.679 4.752 9.846 1.00 0.00 C ATOM 336 CG GLN A 23 12.362 5.108 11.309 1.00 0.00 C ATOM 337 CD GLN A 23 10.862 5.129 11.606 1.00 0.00 C ATOM 338 OE1 GLN A 23 10.041 5.608 10.832 1.00 0.00 O ATOM 339 NE2 GLN A 23 10.434 4.611 12.740 1.00 0.00 N ATOM 0 H GLN A 23 14.940 3.930 11.278 1.00 0.00 H new ATOM 0 HA GLN A 23 14.299 4.496 8.453 1.00 0.00 H new ATOM 0 HB2 GLN A 23 12.178 5.467 9.193 1.00 0.00 H new ATOM 0 HB3 GLN A 23 12.261 3.770 9.624 1.00 0.00 H new ATOM 0 HG2 GLN A 23 12.847 4.386 11.966 1.00 0.00 H new ATOM 0 HG3 GLN A 23 12.786 6.085 11.540 1.00 0.00 H new ATOM 0 HE21 GLN A 23 11.099 4.207 13.399 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.438 4.614 12.958 1.00 0.00 H new ATOM 348 N CYS A 24 15.984 6.222 10.354 1.00 0.00 N ATOM 349 CA CYS A 24 16.736 7.464 10.586 1.00 0.00 C ATOM 350 C CYS A 24 18.236 7.358 10.206 1.00 0.00 C ATOM 351 O CYS A 24 18.837 8.350 9.788 1.00 0.00 O ATOM 352 CB CYS A 24 16.607 7.872 12.064 1.00 0.00 C ATOM 353 SG CYS A 24 14.899 7.912 12.695 1.00 0.00 S ATOM 0 H CYS A 24 16.418 5.410 10.793 1.00 0.00 H new ATOM 0 HA CYS A 24 16.301 8.222 9.934 1.00 0.00 H new ATOM 0 HB2 CYS A 24 17.188 7.177 12.671 1.00 0.00 H new ATOM 0 HB3 CYS A 24 17.052 8.859 12.195 1.00 0.00 H new ATOM 0 HG CYS A 24 14.913 8.173 13.968 1.00 0.00 H new ATOM 358 N GLY A 25 18.852 6.177 10.361 1.00 0.00 N ATOM 359 CA GLY A 25 20.248 5.884 9.985 1.00 0.00 C ATOM 360 C GLY A 25 21.336 6.379 10.958 1.00 0.00 C ATOM 361 O GLY A 25 22.486 5.944 10.861 1.00 0.00 O ATOM 0 H GLY A 25 18.378 5.370 10.765 1.00 0.00 H new ATOM 0 HA2 GLY A 25 20.353 4.805 9.875 1.00 0.00 H new ATOM 0 HA3 GLY A 25 20.438 6.324 9.006 1.00 0.00 H new ATOM 365 N ILE A 26 20.990 7.267 11.898 1.00 0.00 N ATOM 366 CA ILE A 26 21.876 7.785 12.957 1.00 0.00 C ATOM 367 C ILE A 26 22.129 6.747 14.072 1.00 0.00 C ATOM 368 O ILE A 26 21.313 5.844 14.288 1.00 0.00 O ATOM 369 CB ILE A 26 21.289 9.117 13.492 1.00 0.00 C ATOM 370 CG1 ILE A 26 22.286 9.891 14.386 1.00 0.00 C ATOM 371 CG2 ILE A 26 19.945 8.905 14.206 1.00 0.00 C ATOM 372 CD1 ILE A 26 21.859 11.335 14.691 1.00 0.00 C ATOM 0 H ILE A 26 20.051 7.662 11.947 1.00 0.00 H new ATOM 0 HA ILE A 26 22.861 7.984 12.535 1.00 0.00 H new ATOM 0 HB ILE A 26 21.103 9.740 12.617 1.00 0.00 H new ATOM 0 HG12 ILE A 26 22.409 9.353 15.326 1.00 0.00 H new ATOM 0 HG13 ILE A 26 23.260 9.906 13.898 1.00 0.00 H new ATOM 0 HG21 ILE A 26 19.569 9.863 14.565 1.00 0.00 H new ATOM 0 HG22 ILE A 26 19.227 8.471 13.509 1.00 0.00 H new ATOM 0 HG23 ILE A 26 20.084 8.230 15.051 1.00 0.00 H new ATOM 0 HD11 ILE A 26 22.609 11.811 15.322 1.00 0.00 H new ATOM 0 HD12 ILE A 26 21.764 11.891 13.758 1.00 0.00 H new ATOM 0 HD13 ILE A 26 20.900 11.329 15.209 1.00 0.00 H new ATOM 384 N LEU A 27 23.246 6.899 14.800 1.00 0.00 N ATOM 385 CA LEU A 27 23.613 6.092 15.974 1.00 0.00 C ATOM 386 C LEU A 27 23.795 6.986 17.212 1.00 0.00 C ATOM 387 O LEU A 27 24.427 8.041 17.122 1.00 0.00 O ATOM 388 CB LEU A 27 24.918 5.302 15.720 1.00 0.00 C ATOM 389 CG LEU A 27 24.780 4.015 14.885 1.00 0.00 C ATOM 390 CD1 LEU A 27 24.594 4.257 13.384 1.00 0.00 C ATOM 391 CD2 LEU A 27 26.039 3.162 15.052 1.00 0.00 C ATOM 0 H LEU A 27 23.942 7.611 14.580 1.00 0.00 H new ATOM 0 HA LEU A 27 22.801 5.387 16.153 1.00 0.00 H new ATOM 0 HB2 LEU A 27 25.626 5.962 15.219 1.00 0.00 H new ATOM 0 HB3 LEU A 27 25.354 5.040 16.684 1.00 0.00 H new ATOM 0 HG LEU A 27 23.883 3.521 15.258 1.00 0.00 H new ATOM 0 HD11 LEU A 27 24.505 3.300 12.869 1.00 0.00 H new ATOM 0 HD12 LEU A 27 23.690 4.843 13.219 1.00 0.00 H new ATOM 0 HD13 LEU A 27 25.455 4.800 12.994 1.00 0.00 H new ATOM 0 HD21 LEU A 27 25.942 2.251 14.461 1.00 0.00 H new ATOM 0 HD22 LEU A 27 26.908 3.725 14.711 1.00 0.00 H new ATOM 0 HD23 LEU A 27 26.165 2.901 16.103 1.00 0.00 H new ATOM 403 N LEU A 28 23.283 6.541 18.366 1.00 0.00 N ATOM 404 CA LEU A 28 23.358 7.229 19.668 1.00 0.00 C ATOM 405 C LEU A 28 23.860 6.257 20.762 1.00 0.00 C ATOM 406 O LEU A 28 23.622 5.051 20.643 1.00 0.00 O ATOM 407 CB LEU A 28 21.967 7.771 20.084 1.00 0.00 C ATOM 408 CG LEU A 28 21.304 8.918 19.293 1.00 0.00 C ATOM 409 CD1 LEU A 28 22.250 10.087 19.025 1.00 0.00 C ATOM 410 CD2 LEU A 28 20.664 8.474 17.978 1.00 0.00 C ATOM 0 H LEU A 28 22.783 5.654 18.424 1.00 0.00 H new ATOM 0 HA LEU A 28 24.055 8.061 19.565 1.00 0.00 H new ATOM 0 HB2 LEU A 28 21.276 6.928 20.069 1.00 0.00 H new ATOM 0 HB3 LEU A 28 22.047 8.099 21.120 1.00 0.00 H new ATOM 0 HG LEU A 28 20.507 9.258 19.955 1.00 0.00 H new ATOM 0 HD11 LEU A 28 21.724 10.860 18.465 1.00 0.00 H new ATOM 0 HD12 LEU A 28 22.598 10.498 19.973 1.00 0.00 H new ATOM 0 HD13 LEU A 28 23.105 9.738 18.445 1.00 0.00 H new ATOM 0 HD21 LEU A 28 20.219 9.336 17.481 1.00 0.00 H new ATOM 0 HD22 LEU A 28 21.425 8.035 17.333 1.00 0.00 H new ATOM 0 HD23 LEU A 28 19.890 7.734 18.182 1.00 0.00 H new ATOM 422 N PRO A 29 24.520 6.740 21.837 1.00 0.00 N ATOM 423 CA PRO A 29 25.025 5.881 22.911 1.00 0.00 C ATOM 424 C PRO A 29 23.913 5.350 23.833 1.00 0.00 C ATOM 425 O PRO A 29 23.611 4.159 23.785 1.00 0.00 O ATOM 426 CB PRO A 29 26.078 6.722 23.646 1.00 0.00 C ATOM 427 CG PRO A 29 25.637 8.165 23.399 1.00 0.00 C ATOM 428 CD PRO A 29 24.983 8.112 22.018 1.00 0.00 C ATOM 0 HA PRO A 29 25.466 4.968 22.512 1.00 0.00 H new ATOM 0 HB2 PRO A 29 26.103 6.489 24.710 1.00 0.00 H new ATOM 0 HB3 PRO A 29 27.079 6.538 23.256 1.00 0.00 H new ATOM 0 HG2 PRO A 29 24.936 8.506 24.161 1.00 0.00 H new ATOM 0 HG3 PRO A 29 26.484 8.851 23.415 1.00 0.00 H new ATOM 0 HD2 PRO A 29 24.152 8.814 21.954 1.00 0.00 H new ATOM 0 HD3 PRO A 29 25.695 8.388 21.240 1.00 0.00 H new ATOM 436 N LEU A 30 23.294 6.211 24.657 1.00 0.00 N ATOM 437 CA LEU A 30 22.231 5.849 25.612 1.00 0.00 C ATOM 438 C LEU A 30 21.421 7.067 26.119 1.00 0.00 C ATOM 439 O LEU A 30 20.207 7.066 25.923 1.00 0.00 O ATOM 440 CB LEU A 30 22.829 5.028 26.786 1.00 0.00 C ATOM 441 CG LEU A 30 22.370 3.555 26.805 1.00 0.00 C ATOM 442 CD1 LEU A 30 23.282 2.732 27.718 1.00 0.00 C ATOM 443 CD2 LEU A 30 20.933 3.423 27.312 1.00 0.00 C ATOM 0 H LEU A 30 23.524 7.204 24.679 1.00 0.00 H new ATOM 0 HA LEU A 30 21.513 5.229 25.075 1.00 0.00 H new ATOM 0 HB2 LEU A 30 23.917 5.060 26.724 1.00 0.00 H new ATOM 0 HB3 LEU A 30 22.549 5.499 27.728 1.00 0.00 H new ATOM 0 HG LEU A 30 22.422 3.185 25.781 1.00 0.00 H new ATOM 0 HD11 LEU A 30 22.949 1.694 27.724 1.00 0.00 H new ATOM 0 HD12 LEU A 30 24.307 2.783 27.350 1.00 0.00 H new ATOM 0 HD13 LEU A 30 23.240 3.133 28.731 1.00 0.00 H new ATOM 0 HD21 LEU A 30 20.642 2.372 27.312 1.00 0.00 H new ATOM 0 HD22 LEU A 30 20.867 3.818 28.326 1.00 0.00 H new ATOM 0 HD23 LEU A 30 20.264 3.984 26.660 1.00 0.00 H new ATOM 455 N PRO A 31 22.021 8.128 26.710 1.00 0.00 N ATOM 456 CA PRO A 31 21.246 9.272 27.212 1.00 0.00 C ATOM 457 C PRO A 31 20.751 10.222 26.105 1.00 0.00 C ATOM 458 O PRO A 31 19.654 10.769 26.213 1.00 0.00 O ATOM 459 CB PRO A 31 22.159 9.982 28.215 1.00 0.00 C ATOM 460 CG PRO A 31 23.569 9.628 27.748 1.00 0.00 C ATOM 461 CD PRO A 31 23.408 8.227 27.158 1.00 0.00 C ATOM 0 HA PRO A 31 20.324 8.924 27.678 1.00 0.00 H new ATOM 0 HB2 PRO A 31 21.996 11.060 28.210 1.00 0.00 H new ATOM 0 HB3 PRO A 31 21.978 9.637 29.233 1.00 0.00 H new ATOM 0 HG2 PRO A 31 23.936 10.337 27.005 1.00 0.00 H new ATOM 0 HG3 PRO A 31 24.280 9.636 28.575 1.00 0.00 H new ATOM 0 HD2 PRO A 31 24.097 8.073 26.327 1.00 0.00 H new ATOM 0 HD3 PRO A 31 23.632 7.463 27.903 1.00 0.00 H new ATOM 469 N ILE A 32 21.509 10.398 25.011 1.00 0.00 N ATOM 470 CA ILE A 32 21.059 11.181 23.837 1.00 0.00 C ATOM 471 C ILE A 32 19.955 10.436 23.058 1.00 0.00 C ATOM 472 O ILE A 32 19.093 11.068 22.441 1.00 0.00 O ATOM 473 CB ILE A 32 22.254 11.590 22.933 1.00 0.00 C ATOM 474 CG1 ILE A 32 23.333 12.378 23.719 1.00 0.00 C ATOM 475 CG2 ILE A 32 21.787 12.481 21.765 1.00 0.00 C ATOM 476 CD1 ILE A 32 24.521 11.514 24.155 1.00 0.00 C ATOM 0 H ILE A 32 22.446 10.007 24.910 1.00 0.00 H new ATOM 0 HA ILE A 32 20.616 12.108 24.202 1.00 0.00 H new ATOM 0 HB ILE A 32 22.680 10.659 22.558 1.00 0.00 H new ATOM 0 HG12 ILE A 32 23.697 13.197 23.099 1.00 0.00 H new ATOM 0 HG13 ILE A 32 22.875 12.825 24.601 1.00 0.00 H new ATOM 0 HG21 ILE A 32 22.644 12.752 21.149 1.00 0.00 H new ATOM 0 HG22 ILE A 32 21.062 11.937 21.159 1.00 0.00 H new ATOM 0 HG23 ILE A 32 21.324 13.385 22.160 1.00 0.00 H new ATOM 0 HD11 ILE A 32 25.238 12.129 24.700 1.00 0.00 H new ATOM 0 HD12 ILE A 32 24.168 10.710 24.801 1.00 0.00 H new ATOM 0 HD13 ILE A 32 25.003 11.088 23.275 1.00 0.00 H new ATOM 488 N LEU A 33 19.910 9.096 23.145 1.00 0.00 N ATOM 489 CA LEU A 33 18.852 8.274 22.541 1.00 0.00 C ATOM 490 C LEU A 33 17.449 8.650 23.049 1.00 0.00 C ATOM 491 O LEU A 33 16.496 8.459 22.304 1.00 0.00 O ATOM 492 CB LEU A 33 19.147 6.776 22.770 1.00 0.00 C ATOM 493 CG LEU A 33 18.266 5.795 21.965 1.00 0.00 C ATOM 494 CD1 LEU A 33 18.626 5.764 20.478 1.00 0.00 C ATOM 495 CD2 LEU A 33 18.434 4.379 22.516 1.00 0.00 C ATOM 0 H LEU A 33 20.614 8.550 23.641 1.00 0.00 H new ATOM 0 HA LEU A 33 18.853 8.475 21.470 1.00 0.00 H new ATOM 0 HB2 LEU A 33 20.191 6.587 22.522 1.00 0.00 H new ATOM 0 HB3 LEU A 33 19.027 6.558 23.831 1.00 0.00 H new ATOM 0 HG LEU A 33 17.239 6.145 22.066 1.00 0.00 H new ATOM 0 HD11 LEU A 33 17.976 5.058 19.961 1.00 0.00 H new ATOM 0 HD12 LEU A 33 18.495 6.758 20.051 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.664 5.453 20.361 1.00 0.00 H new ATOM 0 HD21 LEU A 33 17.811 3.690 21.945 1.00 0.00 H new ATOM 0 HD22 LEU A 33 19.478 4.078 22.433 1.00 0.00 H new ATOM 0 HD23 LEU A 33 18.133 4.358 23.563 1.00 0.00 H new ATOM 507 N ASN A 34 17.289 9.225 24.249 1.00 0.00 N ATOM 508 CA ASN A 34 15.981 9.673 24.757 1.00 0.00 C ATOM 509 C ASN A 34 15.251 10.625 23.790 1.00 0.00 C ATOM 510 O ASN A 34 14.066 10.420 23.519 1.00 0.00 O ATOM 511 CB ASN A 34 16.151 10.320 26.144 1.00 0.00 C ATOM 512 CG ASN A 34 16.321 9.291 27.249 1.00 0.00 C ATOM 513 OD1 ASN A 34 17.415 8.858 27.580 1.00 0.00 O ATOM 514 ND2 ASN A 34 15.237 8.855 27.855 1.00 0.00 N ATOM 0 H ASN A 34 18.060 9.393 24.895 1.00 0.00 H new ATOM 0 HA ASN A 34 15.349 8.789 24.843 1.00 0.00 H new ATOM 0 HB2 ASN A 34 17.019 10.980 26.130 1.00 0.00 H new ATOM 0 HB3 ASN A 34 15.282 10.941 26.361 1.00 0.00 H new ATOM 0 HD21 ASN A 34 15.312 8.159 28.597 1.00 0.00 H new ATOM 0 HD22 ASN A 34 14.322 9.213 27.583 1.00 0.00 H new ATOM 521 N GLN A 35 15.956 11.612 23.218 1.00 0.00 N ATOM 522 CA GLN A 35 15.397 12.525 22.208 1.00 0.00 C ATOM 523 C GLN A 35 14.992 11.777 20.927 1.00 0.00 C ATOM 524 O GLN A 35 13.936 12.044 20.352 1.00 0.00 O ATOM 525 CB GLN A 35 16.413 13.639 21.899 1.00 0.00 C ATOM 526 CG GLN A 35 15.836 14.710 20.959 1.00 0.00 C ATOM 527 CD GLN A 35 16.830 15.840 20.697 1.00 0.00 C ATOM 528 OE1 GLN A 35 16.961 16.784 21.466 1.00 0.00 O ATOM 529 NE2 GLN A 35 17.568 15.798 19.606 1.00 0.00 N ATOM 0 H GLN A 35 16.933 11.801 23.443 1.00 0.00 H new ATOM 0 HA GLN A 35 14.490 12.972 22.614 1.00 0.00 H new ATOM 0 HB2 GLN A 35 16.729 14.108 22.831 1.00 0.00 H new ATOM 0 HB3 GLN A 35 17.302 13.201 21.445 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.555 14.248 20.013 1.00 0.00 H new ATOM 0 HG3 GLN A 35 14.926 15.122 21.395 1.00 0.00 H new ATOM 0 HE21 GLN A 35 17.472 15.019 18.955 1.00 0.00 H new ATOM 0 HE22 GLN A 35 18.236 16.545 19.413 1.00 0.00 H new ATOM 538 N HIS A 36 15.809 10.813 20.491 1.00 0.00 N ATOM 539 CA HIS A 36 15.502 9.983 19.327 1.00 0.00 C ATOM 540 C HIS A 36 14.278 9.084 19.566 1.00 0.00 C ATOM 541 O HIS A 36 13.404 8.977 18.706 1.00 0.00 O ATOM 542 CB HIS A 36 16.729 9.137 18.958 1.00 0.00 C ATOM 543 CG HIS A 36 16.650 8.673 17.530 1.00 0.00 C ATOM 544 ND1 HIS A 36 17.196 9.332 16.460 1.00 0.00 N ATOM 545 CD2 HIS A 36 15.891 7.648 17.031 1.00 0.00 C ATOM 546 CE1 HIS A 36 16.776 8.731 15.341 1.00 0.00 C ATOM 547 NE2 HIS A 36 15.955 7.696 15.625 1.00 0.00 N ATOM 0 H HIS A 36 16.699 10.588 20.935 1.00 0.00 H new ATOM 0 HA HIS A 36 15.254 10.645 18.498 1.00 0.00 H new ATOM 0 HB2 HIS A 36 17.637 9.722 19.105 1.00 0.00 H new ATOM 0 HB3 HIS A 36 16.794 8.275 19.622 1.00 0.00 H new ATOM 0 HD2 HIS A 36 15.338 6.927 17.615 1.00 0.00 H new ATOM 0 HE1 HIS A 36 17.056 9.033 14.343 1.00 0.00 H new ATOM 0 HE2 HIS A 36 15.483 7.081 14.963 1.00 0.00 H new ATOM 555 N GLN A 37 14.199 8.458 20.744 1.00 0.00 N ATOM 556 CA GLN A 37 13.127 7.546 21.131 1.00 0.00 C ATOM 557 C GLN A 37 11.774 8.262 21.153 1.00 0.00 C ATOM 558 O GLN A 37 10.825 7.780 20.536 1.00 0.00 O ATOM 559 CB GLN A 37 13.450 6.903 22.499 1.00 0.00 C ATOM 560 CG GLN A 37 12.905 5.469 22.631 1.00 0.00 C ATOM 561 CD GLN A 37 13.926 4.398 22.228 1.00 0.00 C ATOM 562 OE1 GLN A 37 14.215 3.465 22.966 1.00 0.00 O ATOM 563 NE2 GLN A 37 14.529 4.475 21.059 1.00 0.00 N ATOM 0 H GLN A 37 14.902 8.578 21.474 1.00 0.00 H new ATOM 0 HA GLN A 37 13.057 6.752 20.387 1.00 0.00 H new ATOM 0 HB2 GLN A 37 14.530 6.890 22.643 1.00 0.00 H new ATOM 0 HB3 GLN A 37 13.030 7.520 23.293 1.00 0.00 H new ATOM 0 HG2 GLN A 37 12.596 5.298 23.662 1.00 0.00 H new ATOM 0 HG3 GLN A 37 12.015 5.366 22.010 1.00 0.00 H new ATOM 0 HE21 GLN A 37 14.310 5.241 20.422 1.00 0.00 H new ATOM 0 HE22 GLN A 37 15.215 3.769 20.791 1.00 0.00 H new ATOM 572 N GLU A 38 11.686 9.439 21.789 1.00 0.00 N ATOM 573 CA GLU A 38 10.451 10.232 21.765 1.00 0.00 C ATOM 574 C GLU A 38 10.108 10.751 20.358 1.00 0.00 C ATOM 575 O GLU A 38 8.932 10.744 20.002 1.00 0.00 O ATOM 576 CB GLU A 38 10.453 11.349 22.826 1.00 0.00 C ATOM 577 CG GLU A 38 11.412 12.515 22.557 1.00 0.00 C ATOM 578 CD GLU A 38 11.343 13.572 23.678 1.00 0.00 C ATOM 579 OE1 GLU A 38 11.792 13.298 24.818 1.00 0.00 O1- ATOM 580 OE2 GLU A 38 10.843 14.697 23.425 1.00 0.00 O ATOM 0 H GLU A 38 12.448 9.859 22.321 1.00 0.00 H new ATOM 0 HA GLU A 38 9.644 9.552 22.038 1.00 0.00 H new ATOM 0 HB2 GLU A 38 9.442 11.746 22.912 1.00 0.00 H new ATOM 0 HB3 GLU A 38 10.706 10.909 23.791 1.00 0.00 H new ATOM 0 HG2 GLU A 38 12.431 12.138 22.473 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.164 12.979 21.602 1.00 0.00 H new ATOM 587 N LYS A 39 11.090 11.129 19.523 1.00 0.00 N ATOM 588 CA LYS A 39 10.844 11.587 18.142 1.00 0.00 C ATOM 589 C LYS A 39 10.264 10.486 17.243 1.00 0.00 C ATOM 590 O LYS A 39 9.210 10.702 16.635 1.00 0.00 O ATOM 591 CB LYS A 39 12.133 12.198 17.551 1.00 0.00 C ATOM 592 CG LYS A 39 12.065 12.503 16.042 1.00 0.00 C ATOM 593 CD LYS A 39 10.973 13.511 15.634 1.00 0.00 C ATOM 594 CE LYS A 39 10.537 13.329 14.174 1.00 0.00 C ATOM 595 NZ LYS A 39 11.640 13.572 13.204 1.00 0.00 N1+ ATOM 0 H LYS A 39 12.076 11.126 19.784 1.00 0.00 H new ATOM 0 HA LYS A 39 10.079 12.362 18.182 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.360 13.121 18.085 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.961 11.513 17.733 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.033 12.887 15.719 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.897 11.570 15.504 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.109 13.393 16.288 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.345 14.526 15.777 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.157 12.317 14.037 1.00 0.00 H new ATOM 0 HE3 LYS A 39 9.714 14.010 13.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 11.287 13.435 12.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.988 14.546 13.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.417 12.905 13.387 1.00 0.00 H new ATOM 609 N CYS A 40 10.912 9.320 17.168 1.00 0.00 N ATOM 610 CA CYS A 40 10.423 8.178 16.391 1.00 0.00 C ATOM 611 C CYS A 40 9.032 7.720 16.885 1.00 0.00 C ATOM 612 O CYS A 40 8.133 7.485 16.071 1.00 0.00 O ATOM 613 CB CYS A 40 11.466 7.044 16.430 1.00 0.00 C ATOM 614 SG CYS A 40 12.867 7.381 15.311 1.00 0.00 S ATOM 0 H CYS A 40 11.795 9.141 17.647 1.00 0.00 H new ATOM 0 HA CYS A 40 10.292 8.478 15.351 1.00 0.00 H new ATOM 0 HB2 CYS A 40 11.834 6.923 17.449 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.993 6.104 16.148 1.00 0.00 H new ATOM 0 HG CYS A 40 13.507 6.275 15.071 1.00 0.00 H new ATOM 619 N ARG A 41 8.820 7.665 18.211 1.00 0.00 N ATOM 620 CA ARG A 41 7.521 7.338 18.829 1.00 0.00 C ATOM 621 C ARG A 41 6.440 8.366 18.484 1.00 0.00 C ATOM 622 O ARG A 41 5.349 7.959 18.094 1.00 0.00 O ATOM 623 CB ARG A 41 7.716 7.154 20.347 1.00 0.00 C ATOM 624 CG ARG A 41 6.567 6.458 21.097 1.00 0.00 C ATOM 625 CD ARG A 41 5.370 7.359 21.436 1.00 0.00 C ATOM 626 NE ARG A 41 4.435 6.665 22.344 1.00 0.00 N ATOM 627 CZ ARG A 41 3.345 7.169 22.897 1.00 0.00 C ATOM 628 NH1 ARG A 41 2.962 8.397 22.682 1.00 0.00 N1+ ATOM 629 NH2 ARG A 41 2.611 6.439 23.687 1.00 0.00 N ATOM 0 H ARG A 41 9.555 7.849 18.894 1.00 0.00 H new ATOM 0 HA ARG A 41 7.155 6.398 18.415 1.00 0.00 H new ATOM 0 HB2 ARG A 41 8.629 6.580 20.509 1.00 0.00 H new ATOM 0 HB3 ARG A 41 7.873 8.136 20.794 1.00 0.00 H new ATOM 0 HG2 ARG A 41 6.213 5.622 20.493 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.960 6.038 22.023 1.00 0.00 H new ATOM 0 HD2 ARG A 41 5.722 8.279 21.902 1.00 0.00 H new ATOM 0 HD3 ARG A 41 4.852 7.643 20.520 1.00 0.00 H new ATOM 0 HE ARG A 41 4.653 5.694 22.568 1.00 0.00 H new ATOM 0 HH11 ARG A 41 3.509 9.002 22.070 1.00 0.00 H new ATOM 0 HH12 ARG A 41 2.115 8.752 23.126 1.00 0.00 H new ATOM 0 HH21 ARG A 41 2.876 5.473 23.882 1.00 0.00 H new ATOM 0 HH22 ARG A 41 1.771 6.833 24.111 1.00 0.00 H new ATOM 643 N TRP A 42 6.729 9.667 18.578 1.00 0.00 N ATOM 644 CA TRP A 42 5.772 10.753 18.312 1.00 0.00 C ATOM 645 C TRP A 42 5.200 10.698 16.892 1.00 0.00 C ATOM 646 O TRP A 42 3.983 10.786 16.722 1.00 0.00 O ATOM 647 CB TRP A 42 6.430 12.117 18.578 1.00 0.00 C ATOM 648 CG TRP A 42 5.516 13.308 18.573 1.00 0.00 C ATOM 649 CD1 TRP A 42 5.002 13.886 19.683 1.00 0.00 C ATOM 650 CD2 TRP A 42 5.013 14.099 17.445 1.00 0.00 C ATOM 651 NE1 TRP A 42 4.216 14.965 19.330 1.00 0.00 N ATOM 652 CE2 TRP A 42 4.180 15.139 17.963 1.00 0.00 C ATOM 653 CE3 TRP A 42 5.175 14.056 16.040 1.00 0.00 C ATOM 654 CZ2 TRP A 42 3.536 16.074 17.138 1.00 0.00 C ATOM 655 CZ3 TRP A 42 4.526 14.985 15.202 1.00 0.00 C ATOM 656 CH2 TRP A 42 3.707 15.991 15.746 1.00 0.00 C ATOM 0 H TRP A 42 7.653 10.005 18.846 1.00 0.00 H new ATOM 0 HA TRP A 42 4.933 10.618 18.994 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.930 12.073 19.546 1.00 0.00 H new ATOM 0 HB3 TRP A 42 7.204 12.276 17.827 1.00 0.00 H new ATOM 0 HD1 TRP A 42 5.180 13.553 20.695 1.00 0.00 H new ATOM 0 HE1 TRP A 42 3.724 15.559 19.997 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.807 13.298 15.602 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 2.917 16.848 17.568 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 4.659 14.924 14.132 1.00 0.00 H new ATOM 0 HH2 TRP A 42 3.211 16.697 15.096 1.00 0.00 H new ATOM 667 N LEU A 43 6.046 10.498 15.870 1.00 0.00 N ATOM 668 CA LEU A 43 5.560 10.299 14.500 1.00 0.00 C ATOM 669 C LEU A 43 4.783 8.985 14.349 1.00 0.00 C ATOM 670 O LEU A 43 3.710 8.996 13.749 1.00 0.00 O ATOM 671 CB LEU A 43 6.714 10.375 13.481 1.00 0.00 C ATOM 672 CG LEU A 43 7.093 11.802 13.036 1.00 0.00 C ATOM 673 CD1 LEU A 43 8.253 11.725 12.041 1.00 0.00 C ATOM 674 CD2 LEU A 43 5.947 12.533 12.327 1.00 0.00 C ATOM 0 H LEU A 43 7.061 10.470 15.967 1.00 0.00 H new ATOM 0 HA LEU A 43 4.866 11.112 14.289 1.00 0.00 H new ATOM 0 HB2 LEU A 43 7.594 9.899 13.914 1.00 0.00 H new ATOM 0 HB3 LEU A 43 6.440 9.796 12.599 1.00 0.00 H new ATOM 0 HG LEU A 43 7.352 12.350 13.942 1.00 0.00 H new ATOM 0 HD11 LEU A 43 8.526 12.731 11.722 1.00 0.00 H new ATOM 0 HD12 LEU A 43 9.110 11.250 12.518 1.00 0.00 H new ATOM 0 HD13 LEU A 43 7.950 11.139 11.173 1.00 0.00 H new ATOM 0 HD21 LEU A 43 6.276 13.531 12.038 1.00 0.00 H new ATOM 0 HD22 LEU A 43 5.655 11.976 11.437 1.00 0.00 H new ATOM 0 HD23 LEU A 43 5.094 12.612 13.001 1.00 0.00 H new ATOM 686 N ALA A 44 5.271 7.872 14.907 1.00 0.00 N ATOM 687 CA ALA A 44 4.599 6.574 14.808 1.00 0.00 C ATOM 688 C ALA A 44 3.189 6.568 15.439 1.00 0.00 C ATOM 689 O ALA A 44 2.248 6.043 14.837 1.00 0.00 O ATOM 690 CB ALA A 44 5.504 5.504 15.433 1.00 0.00 C ATOM 0 H ALA A 44 6.141 7.846 15.439 1.00 0.00 H new ATOM 0 HA ALA A 44 4.437 6.353 13.753 1.00 0.00 H new ATOM 0 HB1 ALA A 44 5.017 4.531 15.367 1.00 0.00 H new ATOM 0 HB2 ALA A 44 6.453 5.472 14.897 1.00 0.00 H new ATOM 0 HB3 ALA A 44 5.686 5.748 16.480 1.00 0.00 H new ATOM 696 N SER A 45 3.014 7.184 16.615 1.00 0.00 N ATOM 697 CA SER A 45 1.706 7.310 17.277 1.00 0.00 C ATOM 698 C SER A 45 0.793 8.341 16.600 1.00 0.00 C ATOM 699 O SER A 45 -0.413 8.106 16.493 1.00 0.00 O ATOM 700 CB SER A 45 1.869 7.638 18.768 1.00 0.00 C ATOM 701 OG SER A 45 2.438 8.921 18.968 1.00 0.00 O ATOM 0 H SER A 45 3.778 7.612 17.138 1.00 0.00 H new ATOM 0 HA SER A 45 1.220 6.339 17.180 1.00 0.00 H new ATOM 0 HB2 SER A 45 0.897 7.592 19.258 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.500 6.884 19.239 1.00 0.00 H new ATOM 0 HG SER A 45 3.391 8.896 18.739 1.00 0.00 H new ATOM 707 N SER A 46 1.346 9.444 16.075 1.00 0.00 N ATOM 708 CA SER A 46 0.588 10.443 15.297 1.00 0.00 C ATOM 709 C SER A 46 0.102 9.901 13.946 1.00 0.00 C ATOM 710 O SER A 46 -0.978 10.283 13.488 1.00 0.00 O ATOM 711 CB SER A 46 1.412 11.712 15.053 1.00 0.00 C ATOM 712 OG SER A 46 1.750 12.335 16.280 1.00 0.00 O ATOM 0 H SER A 46 2.335 9.672 16.177 1.00 0.00 H new ATOM 0 HA SER A 46 -0.284 10.683 15.905 1.00 0.00 H new ATOM 0 HB2 SER A 46 2.320 11.462 14.505 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.845 12.405 14.432 1.00 0.00 H new ATOM 0 HG SER A 46 2.560 11.921 16.645 1.00 0.00 H new