USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=7 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 166:sc= 1.58 USER MOD Set 1.2: A 24 CYS SG : rot 86:sc= 1.18 USER MOD Set 1.3: A 36 HIS : no HE2:sc= -1.32 K(o=2.6,f=-11!) USER MOD Set 1.4: A 40 CYS SG : rot 95:sc= 1.2 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=-0.019) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN : amide:sc= -0.099 X(o=-0.099,f=-0.41) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 243 N LEU A 18 26.562 1.718 21.010 1.00 0.00 N ATOM 244 CA LEU A 18 25.656 2.607 20.268 1.00 0.00 C ATOM 245 C LEU A 18 24.379 1.833 19.882 1.00 0.00 C ATOM 246 O LEU A 18 24.384 0.597 19.828 1.00 0.00 O ATOM 247 CB LEU A 18 26.349 3.123 18.984 1.00 0.00 C ATOM 248 CG LEU A 18 27.653 3.927 19.148 1.00 0.00 C ATOM 249 CD1 LEU A 18 28.245 4.217 17.766 1.00 0.00 C ATOM 250 CD2 LEU A 18 27.456 5.265 19.855 1.00 0.00 C ATOM 0 HA LEU A 18 25.397 3.456 20.900 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.563 2.263 18.349 1.00 0.00 H new ATOM 0 HB3 LEU A 18 25.636 3.747 18.445 1.00 0.00 H new ATOM 0 HG LEU A 18 28.315 3.315 19.761 1.00 0.00 H new ATOM 0 HD11 LEU A 18 29.168 4.786 17.878 1.00 0.00 H new ATOM 0 HD12 LEU A 18 28.457 3.277 17.257 1.00 0.00 H new ATOM 0 HD13 LEU A 18 27.532 4.795 17.178 1.00 0.00 H new ATOM 0 HD21 LEU A 18 28.414 5.778 19.937 1.00 0.00 H new ATOM 0 HD22 LEU A 18 26.762 5.881 19.282 1.00 0.00 H new ATOM 0 HD23 LEU A 18 27.050 5.093 20.852 1.00 0.00 H new ATOM 262 N ARG A 19 23.309 2.558 19.536 1.00 0.00 N ATOM 263 CA ARG A 19 22.043 2.015 19.009 1.00 0.00 C ATOM 264 C ARG A 19 21.622 2.808 17.771 1.00 0.00 C ATOM 265 O ARG A 19 21.695 4.039 17.773 1.00 0.00 O ATOM 266 CB ARG A 19 20.984 2.040 20.133 1.00 0.00 C ATOM 267 CG ARG A 19 19.759 1.137 19.893 1.00 0.00 C ATOM 268 CD ARG A 19 18.611 1.801 19.117 1.00 0.00 C ATOM 269 NE ARG A 19 17.528 0.835 18.843 1.00 0.00 N ATOM 270 CZ ARG A 19 16.438 1.038 18.121 1.00 0.00 C ATOM 271 NH1 ARG A 19 16.169 2.188 17.570 1.00 0.00 N1+ ATOM 272 NH2 ARG A 19 15.577 0.075 17.949 1.00 0.00 N ATOM 0 H ARG A 19 23.296 3.575 19.616 1.00 0.00 H new ATOM 0 HA ARG A 19 22.161 0.979 18.693 1.00 0.00 H new ATOM 0 HB2 ARG A 19 21.460 1.741 21.067 1.00 0.00 H new ATOM 0 HB3 ARG A 19 20.640 3.066 20.265 1.00 0.00 H new ATOM 0 HG2 ARG A 19 20.081 0.249 19.349 1.00 0.00 H new ATOM 0 HG3 ARG A 19 19.379 0.800 20.857 1.00 0.00 H new ATOM 0 HD2 ARG A 19 18.218 2.640 19.690 1.00 0.00 H new ATOM 0 HD3 ARG A 19 18.988 2.205 18.178 1.00 0.00 H new ATOM 0 HE ARG A 19 17.632 -0.092 19.256 1.00 0.00 H new ATOM 0 HH11 ARG A 19 16.810 2.973 17.688 1.00 0.00 H new ATOM 0 HH12 ARG A 19 15.317 2.303 17.021 1.00 0.00 H new ATOM 0 HH21 ARG A 19 15.742 -0.838 18.372 1.00 0.00 H new ATOM 0 HH22 ARG A 19 14.738 0.235 17.392 1.00 0.00 H new ATOM 286 N ARG A 20 21.177 2.097 16.729 1.00 0.00 N ATOM 287 CA ARG A 20 20.734 2.655 15.436 1.00 0.00 C ATOM 288 C ARG A 20 19.233 2.458 15.221 1.00 0.00 C ATOM 289 O ARG A 20 18.665 1.480 15.710 1.00 0.00 O ATOM 290 CB ARG A 20 21.564 2.048 14.284 1.00 0.00 C ATOM 291 CG ARG A 20 21.274 0.563 13.999 1.00 0.00 C ATOM 292 CD ARG A 20 22.180 0.003 12.894 1.00 0.00 C ATOM 293 NE ARG A 20 21.870 0.575 11.563 1.00 0.00 N ATOM 294 CZ ARG A 20 20.966 0.151 10.695 1.00 0.00 C ATOM 295 NH1 ARG A 20 20.190 -0.869 10.937 1.00 0.00 N1+ ATOM 296 NH2 ARG A 20 20.826 0.745 9.546 1.00 0.00 N ATOM 0 H ARG A 20 21.111 1.080 16.759 1.00 0.00 H new ATOM 0 HA ARG A 20 20.906 3.731 15.449 1.00 0.00 H new ATOM 0 HB2 ARG A 20 21.376 2.622 13.377 1.00 0.00 H new ATOM 0 HB3 ARG A 20 22.623 2.160 14.518 1.00 0.00 H new ATOM 0 HG2 ARG A 20 21.415 -0.016 14.912 1.00 0.00 H new ATOM 0 HG3 ARG A 20 20.231 0.447 13.706 1.00 0.00 H new ATOM 0 HD2 ARG A 20 23.221 0.211 13.142 1.00 0.00 H new ATOM 0 HD3 ARG A 20 22.072 -1.081 12.854 1.00 0.00 H new ATOM 0 HE ARG A 20 22.417 1.390 11.284 1.00 0.00 H new ATOM 0 HH11 ARG A 20 20.268 -1.371 11.822 1.00 0.00 H new ATOM 0 HH12 ARG A 20 19.505 -1.165 10.242 1.00 0.00 H new ATOM 0 HH21 ARG A 20 21.415 1.543 9.309 1.00 0.00 H new ATOM 0 HH22 ARG A 20 20.127 0.412 8.882 1.00 0.00 H new ATOM 310 N CYS A 21 18.611 3.360 14.464 1.00 0.00 N ATOM 311 CA CYS A 21 17.174 3.354 14.188 1.00 0.00 C ATOM 312 C CYS A 21 16.913 3.011 12.711 1.00 0.00 C ATOM 313 O CYS A 21 17.279 3.767 11.802 1.00 0.00 O ATOM 314 CB CYS A 21 16.611 4.716 14.617 1.00 0.00 C ATOM 315 SG CYS A 21 14.796 4.674 14.591 1.00 0.00 S ATOM 0 H CYS A 21 19.102 4.133 14.015 1.00 0.00 H new ATOM 0 HA CYS A 21 16.658 2.580 14.757 1.00 0.00 H new ATOM 0 HB2 CYS A 21 16.963 4.965 15.618 1.00 0.00 H new ATOM 0 HB3 CYS A 21 16.975 5.496 13.948 1.00 0.00 H new ATOM 0 HG CYS A 21 14.329 5.710 15.223 1.00 0.00 H new ATOM 320 N SER A 22 16.280 1.857 12.479 1.00 0.00 N ATOM 321 CA SER A 22 15.939 1.310 11.151 1.00 0.00 C ATOM 322 C SER A 22 14.989 2.184 10.312 1.00 0.00 C ATOM 323 O SER A 22 14.791 1.917 9.121 1.00 0.00 O ATOM 324 CB SER A 22 15.336 -0.094 11.312 1.00 0.00 C ATOM 325 OG SER A 22 14.187 -0.058 12.146 1.00 0.00 O ATOM 0 H SER A 22 15.976 1.249 13.239 1.00 0.00 H new ATOM 0 HA SER A 22 16.877 1.281 10.597 1.00 0.00 H new ATOM 0 HB2 SER A 22 15.068 -0.494 10.334 1.00 0.00 H new ATOM 0 HB3 SER A 22 16.080 -0.767 11.739 1.00 0.00 H new ATOM 0 HG SER A 22 13.818 -0.962 12.234 1.00 0.00 H new ATOM 331 N GLN A 23 14.426 3.243 10.907 1.00 0.00 N ATOM 332 CA GLN A 23 13.485 4.179 10.277 1.00 0.00 C ATOM 333 C GLN A 23 14.056 5.612 10.145 1.00 0.00 C ATOM 334 O GLN A 23 13.401 6.463 9.534 1.00 0.00 O ATOM 335 CB GLN A 23 12.165 4.166 11.070 1.00 0.00 C ATOM 336 CG GLN A 23 11.491 2.784 11.083 1.00 0.00 C ATOM 337 CD GLN A 23 10.174 2.801 11.856 1.00 0.00 C ATOM 338 OE1 GLN A 23 10.124 2.673 13.074 1.00 0.00 O ATOM 339 NE2 GLN A 23 9.045 2.957 11.189 1.00 0.00 N ATOM 0 H GLN A 23 14.621 3.481 11.879 1.00 0.00 H new ATOM 0 HA GLN A 23 13.304 3.846 9.255 1.00 0.00 H new ATOM 0 HB2 GLN A 23 12.360 4.480 12.096 1.00 0.00 H new ATOM 0 HB3 GLN A 23 11.480 4.895 10.638 1.00 0.00 H new ATOM 0 HG2 GLN A 23 11.307 2.460 10.059 1.00 0.00 H new ATOM 0 HG3 GLN A 23 12.166 2.055 11.531 1.00 0.00 H new ATOM 0 HE21 GLN A 23 9.063 3.065 10.175 1.00 0.00 H new ATOM 0 HE22 GLN A 23 8.155 2.969 11.688 1.00 0.00 H new ATOM 348 N CYS A 24 15.274 5.865 10.658 1.00 0.00 N ATOM 349 CA CYS A 24 15.878 7.204 10.755 1.00 0.00 C ATOM 350 C CYS A 24 17.349 7.273 10.273 1.00 0.00 C ATOM 351 O CYS A 24 17.780 8.314 9.771 1.00 0.00 O ATOM 352 CB CYS A 24 15.798 7.692 12.214 1.00 0.00 C ATOM 353 SG CYS A 24 14.172 7.452 13.007 1.00 0.00 S ATOM 0 H CYS A 24 15.877 5.128 11.024 1.00 0.00 H new ATOM 0 HA CYS A 24 15.306 7.847 10.086 1.00 0.00 H new ATOM 0 HB2 CYS A 24 16.554 7.170 12.800 1.00 0.00 H new ATOM 0 HB3 CYS A 24 16.049 8.752 12.243 1.00 0.00 H new ATOM 0 HG CYS A 24 14.111 6.259 13.519 1.00 0.00 H new ATOM 358 N GLY A 25 18.125 6.191 10.422 1.00 0.00 N ATOM 359 CA GLY A 25 19.515 6.091 9.948 1.00 0.00 C ATOM 360 C GLY A 25 20.581 6.798 10.809 1.00 0.00 C ATOM 361 O GLY A 25 21.718 6.957 10.358 1.00 0.00 O ATOM 0 H GLY A 25 17.799 5.343 10.885 1.00 0.00 H new ATOM 0 HA2 GLY A 25 19.777 5.035 9.877 1.00 0.00 H new ATOM 0 HA3 GLY A 25 19.563 6.500 8.939 1.00 0.00 H new ATOM 365 N ILE A 26 20.236 7.226 12.030 1.00 0.00 N ATOM 366 CA ILE A 26 21.134 7.885 13.001 1.00 0.00 C ATOM 367 C ILE A 26 21.559 6.903 14.114 1.00 0.00 C ATOM 368 O ILE A 26 20.858 5.921 14.383 1.00 0.00 O ATOM 369 CB ILE A 26 20.460 9.174 13.541 1.00 0.00 C ATOM 370 CG1 ILE A 26 21.435 10.044 14.369 1.00 0.00 C ATOM 371 CG2 ILE A 26 19.177 8.863 14.333 1.00 0.00 C ATOM 372 CD1 ILE A 26 20.890 11.432 14.735 1.00 0.00 C ATOM 0 H ILE A 26 19.287 7.121 12.388 1.00 0.00 H new ATOM 0 HA ILE A 26 22.057 8.187 12.506 1.00 0.00 H new ATOM 0 HB ILE A 26 20.172 9.759 12.668 1.00 0.00 H new ATOM 0 HG12 ILE A 26 21.688 9.513 15.286 1.00 0.00 H new ATOM 0 HG13 ILE A 26 22.361 10.167 13.807 1.00 0.00 H new ATOM 0 HG21 ILE A 26 18.737 9.793 14.693 1.00 0.00 H new ATOM 0 HG22 ILE A 26 18.465 8.352 13.686 1.00 0.00 H new ATOM 0 HG23 ILE A 26 19.419 8.224 15.182 1.00 0.00 H new ATOM 0 HD11 ILE A 26 21.637 11.975 15.315 1.00 0.00 H new ATOM 0 HD12 ILE A 26 20.665 11.986 13.824 1.00 0.00 H new ATOM 0 HD13 ILE A 26 19.981 11.322 15.327 1.00 0.00 H new ATOM 384 N LEU A 27 22.702 7.171 14.760 1.00 0.00 N ATOM 385 CA LEU A 27 23.283 6.355 15.835 1.00 0.00 C ATOM 386 C LEU A 27 23.530 7.217 17.087 1.00 0.00 C ATOM 387 O LEU A 27 24.187 8.259 17.001 1.00 0.00 O ATOM 388 CB LEU A 27 24.613 5.710 15.385 1.00 0.00 C ATOM 389 CG LEU A 27 24.500 4.655 14.270 1.00 0.00 C ATOM 390 CD1 LEU A 27 24.555 5.246 12.857 1.00 0.00 C ATOM 391 CD2 LEU A 27 25.654 3.654 14.379 1.00 0.00 C ATOM 0 H LEU A 27 23.268 7.991 14.541 1.00 0.00 H new ATOM 0 HA LEU A 27 22.573 5.563 16.073 1.00 0.00 H new ATOM 0 HB2 LEU A 27 25.282 6.501 15.045 1.00 0.00 H new ATOM 0 HB3 LEU A 27 25.082 5.246 16.253 1.00 0.00 H new ATOM 0 HG LEU A 27 23.527 4.184 14.412 1.00 0.00 H new ATOM 0 HD11 LEU A 27 24.470 4.444 12.124 1.00 0.00 H new ATOM 0 HD12 LEU A 27 23.732 5.948 12.724 1.00 0.00 H new ATOM 0 HD13 LEU A 27 25.502 5.766 12.717 1.00 0.00 H new ATOM 0 HD21 LEU A 27 25.567 2.911 13.587 1.00 0.00 H new ATOM 0 HD22 LEU A 27 26.603 4.181 14.280 1.00 0.00 H new ATOM 0 HD23 LEU A 27 25.614 3.157 15.348 1.00 0.00 H new ATOM 403 N LEU A 28 23.034 6.760 18.245 1.00 0.00 N ATOM 404 CA LEU A 28 23.163 7.431 19.552 1.00 0.00 C ATOM 405 C LEU A 28 23.764 6.462 20.594 1.00 0.00 C ATOM 406 O LEU A 28 23.552 5.255 20.468 1.00 0.00 O ATOM 407 CB LEU A 28 21.780 7.912 20.053 1.00 0.00 C ATOM 408 CG LEU A 28 21.000 8.992 19.276 1.00 0.00 C ATOM 409 CD1 LEU A 28 21.866 10.173 18.841 1.00 0.00 C ATOM 410 CD2 LEU A 28 20.242 8.446 18.064 1.00 0.00 C ATOM 0 H LEU A 28 22.514 5.884 18.303 1.00 0.00 H new ATOM 0 HA LEU A 28 23.822 8.290 19.427 1.00 0.00 H new ATOM 0 HB2 LEU A 28 21.137 7.034 20.117 1.00 0.00 H new ATOM 0 HB3 LEU A 28 21.916 8.282 21.069 1.00 0.00 H new ATOM 0 HG LEU A 28 20.270 9.351 20.001 1.00 0.00 H new ATOM 0 HD11 LEU A 28 21.253 10.894 18.300 1.00 0.00 H new ATOM 0 HD12 LEU A 28 22.298 10.651 19.720 1.00 0.00 H new ATOM 0 HD13 LEU A 28 22.666 9.818 18.192 1.00 0.00 H new ATOM 0 HD21 LEU A 28 19.717 9.261 17.566 1.00 0.00 H new ATOM 0 HD22 LEU A 28 20.947 7.990 17.369 1.00 0.00 H new ATOM 0 HD23 LEU A 28 19.521 7.697 18.393 1.00 0.00 H new ATOM 422 N PRO A 29 24.484 6.948 21.627 1.00 0.00 N ATOM 423 CA PRO A 29 25.082 6.090 22.651 1.00 0.00 C ATOM 424 C PRO A 29 24.040 5.475 23.602 1.00 0.00 C ATOM 425 O PRO A 29 23.746 4.286 23.489 1.00 0.00 O ATOM 426 CB PRO A 29 26.135 6.958 23.354 1.00 0.00 C ATOM 427 CG PRO A 29 25.634 8.388 23.146 1.00 0.00 C ATOM 428 CD PRO A 29 24.927 8.326 21.792 1.00 0.00 C ATOM 0 HA PRO A 29 25.550 5.210 22.210 1.00 0.00 H new ATOM 0 HB2 PRO A 29 26.212 6.712 24.413 1.00 0.00 H new ATOM 0 HB3 PRO A 29 27.125 6.815 22.920 1.00 0.00 H new ATOM 0 HG2 PRO A 29 24.953 8.694 23.940 1.00 0.00 H new ATOM 0 HG3 PRO A 29 26.456 9.104 23.137 1.00 0.00 H new ATOM 0 HD2 PRO A 29 24.081 9.013 21.763 1.00 0.00 H new ATOM 0 HD3 PRO A 29 25.602 8.617 20.987 1.00 0.00 H new ATOM 436 N LEU A 30 23.490 6.262 24.539 1.00 0.00 N ATOM 437 CA LEU A 30 22.534 5.821 25.572 1.00 0.00 C ATOM 438 C LEU A 30 21.700 6.972 26.172 1.00 0.00 C ATOM 439 O LEU A 30 20.473 6.878 26.121 1.00 0.00 O ATOM 440 CB LEU A 30 23.289 5.052 26.671 1.00 0.00 C ATOM 441 CG LEU A 30 23.058 3.532 26.636 1.00 0.00 C ATOM 442 CD1 LEU A 30 24.140 2.784 27.440 1.00 0.00 C ATOM 443 CD2 LEU A 30 21.696 3.158 27.233 1.00 0.00 C ATOM 0 H LEU A 30 23.704 7.257 24.603 1.00 0.00 H new ATOM 0 HA LEU A 30 21.813 5.163 25.087 1.00 0.00 H new ATOM 0 HB2 LEU A 30 24.356 5.250 26.572 1.00 0.00 H new ATOM 0 HB3 LEU A 30 22.983 5.434 27.645 1.00 0.00 H new ATOM 0 HG LEU A 30 23.099 3.241 25.586 1.00 0.00 H new ATOM 0 HD11 LEU A 30 23.949 1.712 27.396 1.00 0.00 H new ATOM 0 HD12 LEU A 30 25.121 2.996 27.015 1.00 0.00 H new ATOM 0 HD13 LEU A 30 24.116 3.115 28.478 1.00 0.00 H new ATOM 0 HD21 LEU A 30 21.566 2.077 27.192 1.00 0.00 H new ATOM 0 HD22 LEU A 30 21.650 3.490 28.270 1.00 0.00 H new ATOM 0 HD23 LEU A 30 20.903 3.641 26.662 1.00 0.00 H new ATOM 455 N PRO A 31 22.284 8.100 26.632 1.00 0.00 N ATOM 456 CA PRO A 31 21.483 9.223 27.140 1.00 0.00 C ATOM 457 C PRO A 31 20.855 10.086 26.029 1.00 0.00 C ATOM 458 O PRO A 31 19.672 10.415 26.115 1.00 0.00 O ATOM 459 CB PRO A 31 22.422 10.039 28.040 1.00 0.00 C ATOM 460 CG PRO A 31 23.825 9.705 27.526 1.00 0.00 C ATOM 461 CD PRO A 31 23.685 8.277 26.998 1.00 0.00 C ATOM 0 HA PRO A 31 20.622 8.846 27.692 1.00 0.00 H new ATOM 0 HB2 PRO A 31 22.215 11.107 27.966 1.00 0.00 H new ATOM 0 HB3 PRO A 31 22.307 9.764 29.088 1.00 0.00 H new ATOM 0 HG2 PRO A 31 24.139 10.393 26.741 1.00 0.00 H new ATOM 0 HG3 PRO A 31 24.568 9.767 28.321 1.00 0.00 H new ATOM 0 HD2 PRO A 31 24.333 8.118 26.136 1.00 0.00 H new ATOM 0 HD3 PRO A 31 23.981 7.553 27.757 1.00 0.00 H new ATOM 469 N ILE A 32 21.580 10.384 24.940 1.00 0.00 N ATOM 470 CA ILE A 32 21.040 11.155 23.794 1.00 0.00 C ATOM 471 C ILE A 32 19.957 10.361 23.029 1.00 0.00 C ATOM 472 O ILE A 32 19.032 10.946 22.461 1.00 0.00 O ATOM 473 CB ILE A 32 22.171 11.658 22.855 1.00 0.00 C ATOM 474 CG1 ILE A 32 23.205 12.523 23.620 1.00 0.00 C ATOM 475 CG2 ILE A 32 21.610 12.516 21.703 1.00 0.00 C ATOM 476 CD1 ILE A 32 24.487 11.759 23.970 1.00 0.00 C ATOM 0 H ILE A 32 22.553 10.102 24.823 1.00 0.00 H new ATOM 0 HA ILE A 32 20.552 12.040 24.201 1.00 0.00 H new ATOM 0 HB ILE A 32 22.651 10.764 22.458 1.00 0.00 H new ATOM 0 HG12 ILE A 32 23.461 13.392 23.015 1.00 0.00 H new ATOM 0 HG13 ILE A 32 22.750 12.896 24.537 1.00 0.00 H new ATOM 0 HG21 ILE A 32 22.429 12.851 21.066 1.00 0.00 H new ATOM 0 HG22 ILE A 32 20.912 11.922 21.114 1.00 0.00 H new ATOM 0 HG23 ILE A 32 21.092 13.383 22.114 1.00 0.00 H new ATOM 0 HD11 ILE A 32 25.170 12.420 24.504 1.00 0.00 H new ATOM 0 HD12 ILE A 32 24.241 10.905 24.601 1.00 0.00 H new ATOM 0 HD13 ILE A 32 24.963 11.409 23.054 1.00 0.00 H new ATOM 488 N LEU A 33 19.998 9.020 23.097 1.00 0.00 N ATOM 489 CA LEU A 33 18.954 8.126 22.573 1.00 0.00 C ATOM 490 C LEU A 33 17.558 8.438 23.150 1.00 0.00 C ATOM 491 O LEU A 33 16.564 8.198 22.471 1.00 0.00 O ATOM 492 CB LEU A 33 19.378 6.666 22.836 1.00 0.00 C ATOM 493 CG LEU A 33 18.457 5.578 22.253 1.00 0.00 C ATOM 494 CD1 LEU A 33 18.421 5.583 20.723 1.00 0.00 C ATOM 495 CD2 LEU A 33 18.942 4.202 22.707 1.00 0.00 C ATOM 0 H LEU A 33 20.775 8.517 23.527 1.00 0.00 H new ATOM 0 HA LEU A 33 18.859 8.288 21.499 1.00 0.00 H new ATOM 0 HB2 LEU A 33 20.379 6.521 22.431 1.00 0.00 H new ATOM 0 HB3 LEU A 33 19.446 6.517 23.914 1.00 0.00 H new ATOM 0 HG LEU A 33 17.453 5.793 22.618 1.00 0.00 H new ATOM 0 HD11 LEU A 33 17.755 4.794 20.372 1.00 0.00 H new ATOM 0 HD12 LEU A 33 18.057 6.548 20.371 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.425 5.410 20.335 1.00 0.00 H new ATOM 0 HD21 LEU A 33 18.290 3.432 22.294 1.00 0.00 H new ATOM 0 HD22 LEU A 33 19.961 4.041 22.355 1.00 0.00 H new ATOM 0 HD23 LEU A 33 18.921 4.150 23.796 1.00 0.00 H new ATOM 507 N ASN A 34 17.461 9.022 24.352 1.00 0.00 N ATOM 508 CA ASN A 34 16.190 9.436 24.956 1.00 0.00 C ATOM 509 C ASN A 34 15.410 10.434 24.070 1.00 0.00 C ATOM 510 O ASN A 34 14.212 10.248 23.838 1.00 0.00 O ATOM 511 CB ASN A 34 16.484 10.020 26.347 1.00 0.00 C ATOM 512 CG ASN A 34 15.216 10.329 27.125 1.00 0.00 C ATOM 513 OD1 ASN A 34 14.621 11.390 27.004 1.00 0.00 O ATOM 514 ND2 ASN A 34 14.759 9.414 27.954 1.00 0.00 N ATOM 0 H ASN A 34 18.272 9.222 24.937 1.00 0.00 H new ATOM 0 HA ASN A 34 15.542 8.565 25.050 1.00 0.00 H new ATOM 0 HB2 ASN A 34 17.092 9.314 26.913 1.00 0.00 H new ATOM 0 HB3 ASN A 34 17.072 10.931 26.239 1.00 0.00 H new ATOM 0 HD21 ASN A 34 13.911 9.592 28.493 1.00 0.00 H new ATOM 0 HD22 ASN A 34 15.253 8.527 28.058 1.00 0.00 H new ATOM 521 N GLN A 35 16.088 11.449 23.513 1.00 0.00 N ATOM 522 CA GLN A 35 15.472 12.411 22.585 1.00 0.00 C ATOM 523 C GLN A 35 14.994 11.719 21.299 1.00 0.00 C ATOM 524 O GLN A 35 13.897 12.015 20.815 1.00 0.00 O ATOM 525 CB GLN A 35 16.459 13.551 22.279 1.00 0.00 C ATOM 526 CG GLN A 35 15.810 14.661 21.439 1.00 0.00 C ATOM 527 CD GLN A 35 16.776 15.813 21.175 1.00 0.00 C ATOM 528 OE1 GLN A 35 17.597 15.787 20.264 1.00 0.00 O ATOM 529 NE2 GLN A 35 16.725 16.880 21.952 1.00 0.00 N ATOM 0 H GLN A 35 17.076 11.626 23.692 1.00 0.00 H new ATOM 0 HA GLN A 35 14.590 12.838 23.062 1.00 0.00 H new ATOM 0 HB2 GLN A 35 16.828 13.972 23.214 1.00 0.00 H new ATOM 0 HB3 GLN A 35 17.322 13.151 21.747 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.471 14.247 20.490 1.00 0.00 H new ATOM 0 HG3 GLN A 35 14.927 15.038 21.956 1.00 0.00 H new ATOM 0 HE21 GLN A 35 16.050 16.923 22.716 1.00 0.00 H new ATOM 0 HE22 GLN A 35 17.361 17.661 21.788 1.00 0.00 H new ATOM 538 N HIS A 36 15.781 10.770 20.768 1.00 0.00 N ATOM 539 CA HIS A 36 15.359 9.969 19.620 1.00 0.00 C ATOM 540 C HIS A 36 14.105 9.153 19.946 1.00 0.00 C ATOM 541 O HIS A 36 13.138 9.219 19.197 1.00 0.00 O ATOM 542 CB HIS A 36 16.480 9.047 19.127 1.00 0.00 C ATOM 543 CG HIS A 36 16.182 8.524 17.741 1.00 0.00 C ATOM 544 ND1 HIS A 36 16.590 9.120 16.576 1.00 0.00 N ATOM 545 CD2 HIS A 36 15.347 7.490 17.387 1.00 0.00 C ATOM 546 CE1 HIS A 36 16.016 8.481 15.548 1.00 0.00 C ATOM 547 NE2 HIS A 36 15.221 7.474 15.978 1.00 0.00 N ATOM 0 H HIS A 36 16.711 10.543 21.119 1.00 0.00 H new ATOM 0 HA HIS A 36 15.120 10.666 18.816 1.00 0.00 H new ATOM 0 HB2 HIS A 36 17.425 9.590 19.119 1.00 0.00 H new ATOM 0 HB3 HIS A 36 16.598 8.212 19.817 1.00 0.00 H new ATOM 0 HD1 HIS A 36 17.224 9.916 16.504 1.00 0.00 H new ATOM 0 HD2 HIS A 36 14.868 6.805 18.070 1.00 0.00 H new ATOM 0 HE1 HIS A 36 16.168 8.737 14.510 1.00 0.00 H new ATOM 555 N GLN A 37 14.086 8.428 21.069 1.00 0.00 N ATOM 556 CA GLN A 37 12.949 7.595 21.475 1.00 0.00 C ATOM 557 C GLN A 37 11.641 8.393 21.559 1.00 0.00 C ATOM 558 O GLN A 37 10.629 7.931 21.039 1.00 0.00 O ATOM 559 CB GLN A 37 13.250 6.886 22.807 1.00 0.00 C ATOM 560 CG GLN A 37 14.248 5.724 22.661 1.00 0.00 C ATOM 561 CD GLN A 37 13.712 4.530 21.864 1.00 0.00 C ATOM 562 OE1 GLN A 37 12.520 4.270 21.769 1.00 0.00 O ATOM 563 NE2 GLN A 37 14.578 3.747 21.253 1.00 0.00 N ATOM 0 H GLN A 37 14.865 8.402 21.727 1.00 0.00 H new ATOM 0 HA GLN A 37 12.807 6.841 20.701 1.00 0.00 H new ATOM 0 HB2 GLN A 37 13.648 7.612 23.516 1.00 0.00 H new ATOM 0 HB3 GLN A 37 12.319 6.507 23.228 1.00 0.00 H new ATOM 0 HG2 GLN A 37 15.151 6.094 22.175 1.00 0.00 H new ATOM 0 HG3 GLN A 37 14.538 5.382 23.655 1.00 0.00 H new ATOM 0 HE21 GLN A 37 15.577 3.943 21.317 1.00 0.00 H new ATOM 0 HE22 GLN A 37 14.249 2.945 20.716 1.00 0.00 H new ATOM 572 N GLU A 38 11.645 9.600 22.138 1.00 0.00 N ATOM 573 CA GLU A 38 10.443 10.449 22.163 1.00 0.00 C ATOM 574 C GLU A 38 10.003 10.910 20.761 1.00 0.00 C ATOM 575 O GLU A 38 8.824 10.783 20.423 1.00 0.00 O ATOM 576 CB GLU A 38 10.633 11.673 23.075 1.00 0.00 C ATOM 577 CG GLU A 38 10.851 11.290 24.550 1.00 0.00 C ATOM 578 CD GLU A 38 10.486 12.459 25.495 1.00 0.00 C ATOM 579 OE1 GLU A 38 11.144 13.531 25.443 1.00 0.00 O1- ATOM 580 OE2 GLU A 38 9.533 12.311 26.302 1.00 0.00 O ATOM 0 H GLU A 38 12.460 10.010 22.593 1.00 0.00 H new ATOM 0 HA GLU A 38 9.650 9.821 22.568 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.487 12.252 22.725 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.757 12.318 22.997 1.00 0.00 H new ATOM 0 HG2 GLU A 38 10.244 10.419 24.795 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.892 11.007 24.704 1.00 0.00 H new ATOM 587 N LYS A 39 10.927 11.414 19.928 1.00 0.00 N ATOM 588 CA LYS A 39 10.605 11.946 18.590 1.00 0.00 C ATOM 589 C LYS A 39 10.158 10.841 17.625 1.00 0.00 C ATOM 590 O LYS A 39 9.126 10.975 16.969 1.00 0.00 O ATOM 591 CB LYS A 39 11.806 12.756 18.063 1.00 0.00 C ATOM 592 CG LYS A 39 11.451 13.770 16.959 1.00 0.00 C ATOM 593 CD LYS A 39 11.342 13.227 15.519 1.00 0.00 C ATOM 594 CE LYS A 39 12.660 12.686 14.936 1.00 0.00 C ATOM 595 NZ LYS A 39 13.650 13.767 14.685 1.00 0.00 N1+ ATOM 0 H LYS A 39 11.919 11.465 20.161 1.00 0.00 H new ATOM 0 HA LYS A 39 9.751 12.618 18.668 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.264 13.289 18.896 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.555 12.064 17.678 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.500 14.235 17.219 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.204 14.558 16.968 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.598 12.431 15.500 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.973 14.023 14.872 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.088 11.957 15.625 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.454 12.161 14.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.521 13.356 14.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.254 14.450 14.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.868 14.252 15.579 1.00 0.00 H new ATOM 609 N CYS A 40 10.906 9.740 17.564 1.00 0.00 N ATOM 610 CA CYS A 40 10.655 8.571 16.717 1.00 0.00 C ATOM 611 C CYS A 40 9.298 7.910 17.070 1.00 0.00 C ATOM 612 O CYS A 40 8.493 7.628 16.176 1.00 0.00 O ATOM 613 CB CYS A 40 11.875 7.643 16.890 1.00 0.00 C ATOM 614 SG CYS A 40 12.173 6.556 15.472 1.00 0.00 S ATOM 0 H CYS A 40 11.746 9.632 18.132 1.00 0.00 H new ATOM 0 HA CYS A 40 10.555 8.835 15.664 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.762 8.253 17.061 1.00 0.00 H new ATOM 0 HB3 CYS A 40 11.731 7.032 17.781 1.00 0.00 H new ATOM 0 HG CYS A 40 13.039 7.109 14.676 1.00 0.00 H new ATOM 619 N ARG A 41 8.989 7.765 18.373 1.00 0.00 N ATOM 620 CA ARG A 41 7.673 7.317 18.871 1.00 0.00 C ATOM 621 C ARG A 41 6.547 8.278 18.488 1.00 0.00 C ATOM 622 O ARG A 41 5.517 7.821 17.990 1.00 0.00 O ATOM 623 CB ARG A 41 7.738 7.099 20.392 1.00 0.00 C ATOM 624 CG ARG A 41 6.400 6.649 21.004 1.00 0.00 C ATOM 625 CD ARG A 41 6.570 6.166 22.451 1.00 0.00 C ATOM 626 NE ARG A 41 7.230 4.844 22.510 1.00 0.00 N ATOM 627 CZ ARG A 41 7.570 4.172 23.596 1.00 0.00 C ATOM 628 NH1 ARG A 41 7.376 4.643 24.795 1.00 0.00 N1+ ATOM 629 NH2 ARG A 41 8.117 2.994 23.491 1.00 0.00 N ATOM 0 H ARG A 41 9.656 7.958 19.120 1.00 0.00 H new ATOM 0 HA ARG A 41 7.436 6.368 18.389 1.00 0.00 H new ATOM 0 HB2 ARG A 41 8.499 6.350 20.612 1.00 0.00 H new ATOM 0 HB3 ARG A 41 8.054 8.026 20.871 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.691 7.477 20.978 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.975 5.847 20.400 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.159 6.893 23.011 1.00 0.00 H new ATOM 0 HD3 ARG A 41 5.594 6.108 22.933 1.00 0.00 H new ATOM 0 HE ARG A 41 7.446 4.403 21.616 1.00 0.00 H new ATOM 0 HH11 ARG A 41 6.948 5.560 24.919 1.00 0.00 H new ATOM 0 HH12 ARG A 41 7.652 4.094 25.609 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.283 2.589 22.570 1.00 0.00 H new ATOM 0 HH22 ARG A 41 8.379 2.477 24.330 1.00 0.00 H new ATOM 643 N TRP A 42 6.724 9.588 18.687 1.00 0.00 N ATOM 644 CA TRP A 42 5.727 10.593 18.296 1.00 0.00 C ATOM 645 C TRP A 42 5.425 10.534 16.792 1.00 0.00 C ATOM 646 O TRP A 42 4.258 10.508 16.399 1.00 0.00 O ATOM 647 CB TRP A 42 6.181 12.000 18.708 1.00 0.00 C ATOM 648 CG TRP A 42 5.167 13.071 18.437 1.00 0.00 C ATOM 649 CD1 TRP A 42 4.243 13.510 19.320 1.00 0.00 C ATOM 650 CD2 TRP A 42 4.914 13.813 17.198 1.00 0.00 C ATOM 651 NE1 TRP A 42 3.434 14.458 18.720 1.00 0.00 N ATOM 652 CE2 TRP A 42 3.788 14.668 17.404 1.00 0.00 C ATOM 653 CE3 TRP A 42 5.508 13.844 15.913 1.00 0.00 C ATOM 654 CZ2 TRP A 42 3.269 15.492 16.394 1.00 0.00 C ATOM 655 CZ3 TRP A 42 4.990 14.662 14.889 1.00 0.00 C ATOM 656 CH2 TRP A 42 3.872 15.481 15.125 1.00 0.00 C ATOM 0 H TRP A 42 7.558 9.982 19.122 1.00 0.00 H new ATOM 0 HA TRP A 42 4.802 10.362 18.825 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.417 11.998 19.772 1.00 0.00 H new ATOM 0 HB3 TRP A 42 7.102 12.243 18.178 1.00 0.00 H new ATOM 0 HD1 TRP A 42 4.150 13.171 20.341 1.00 0.00 H new ATOM 0 HE1 TRP A 42 2.670 14.942 19.192 1.00 0.00 H new ATOM 0 HE3 TRP A 42 6.374 13.230 15.714 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 2.417 16.126 16.589 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 5.456 14.660 13.915 1.00 0.00 H new ATOM 0 HH2 TRP A 42 3.478 16.100 14.333 1.00 0.00 H new ATOM 667 N LEU A 43 6.463 10.453 15.952 1.00 0.00 N ATOM 668 CA LEU A 43 6.340 10.364 14.494 1.00 0.00 C ATOM 669 C LEU A 43 5.575 9.092 14.085 1.00 0.00 C ATOM 670 O LEU A 43 4.574 9.184 13.374 1.00 0.00 O ATOM 671 CB LEU A 43 7.758 10.449 13.882 1.00 0.00 C ATOM 672 CG LEU A 43 7.881 10.894 12.411 1.00 0.00 C ATOM 673 CD1 LEU A 43 7.162 9.985 11.415 1.00 0.00 C ATOM 674 CD2 LEU A 43 7.390 12.331 12.207 1.00 0.00 C ATOM 0 H LEU A 43 7.431 10.447 16.274 1.00 0.00 H new ATOM 0 HA LEU A 43 5.751 11.194 14.104 1.00 0.00 H new ATOM 0 HB2 LEU A 43 8.344 11.138 14.490 1.00 0.00 H new ATOM 0 HB3 LEU A 43 8.222 9.467 13.975 1.00 0.00 H new ATOM 0 HG LEU A 43 8.949 10.827 12.203 1.00 0.00 H new ATOM 0 HD11 LEU A 43 7.300 10.371 10.405 1.00 0.00 H new ATOM 0 HD12 LEU A 43 7.574 8.978 11.478 1.00 0.00 H new ATOM 0 HD13 LEU A 43 6.098 9.957 11.651 1.00 0.00 H new ATOM 0 HD21 LEU A 43 7.494 12.605 11.157 1.00 0.00 H new ATOM 0 HD22 LEU A 43 6.342 12.402 12.499 1.00 0.00 H new ATOM 0 HD23 LEU A 43 7.984 13.009 12.820 1.00 0.00 H new ATOM 686 N ALA A 44 5.988 7.921 14.580 1.00 0.00 N ATOM 687 CA ALA A 44 5.322 6.646 14.297 1.00 0.00 C ATOM 688 C ALA A 44 3.854 6.601 14.770 1.00 0.00 C ATOM 689 O ALA A 44 2.993 6.071 14.064 1.00 0.00 O ATOM 690 CB ALA A 44 6.148 5.522 14.935 1.00 0.00 C ATOM 0 H ALA A 44 6.799 7.831 15.192 1.00 0.00 H new ATOM 0 HA ALA A 44 5.273 6.519 13.216 1.00 0.00 H new ATOM 0 HB1 ALA A 44 5.671 4.562 14.737 1.00 0.00 H new ATOM 0 HB2 ALA A 44 7.152 5.522 14.511 1.00 0.00 H new ATOM 0 HB3 ALA A 44 6.209 5.682 16.012 1.00 0.00 H new ATOM 696 N SER A 45 3.550 7.189 15.933 1.00 0.00 N ATOM 697 CA SER A 45 2.186 7.297 16.472 1.00 0.00 C ATOM 698 C SER A 45 1.309 8.268 15.661 1.00 0.00 C ATOM 699 O SER A 45 0.154 7.960 15.351 1.00 0.00 O ATOM 700 CB SER A 45 2.261 7.743 17.940 1.00 0.00 C ATOM 701 OG SER A 45 0.982 7.717 18.558 1.00 0.00 O ATOM 0 H SER A 45 4.255 7.611 16.537 1.00 0.00 H new ATOM 0 HA SER A 45 1.716 6.316 16.400 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.943 7.091 18.485 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.672 8.751 17.995 1.00 0.00 H new ATOM 0 HG SER A 45 1.064 8.004 19.491 1.00 0.00 H new ATOM 707 N SER A 46 1.863 9.419 15.258 1.00 0.00 N ATOM 708 CA SER A 46 1.194 10.429 14.419 1.00 0.00 C ATOM 709 C SER A 46 0.906 9.918 12.997 1.00 0.00 C ATOM 710 O SER A 46 -0.175 10.159 12.449 1.00 0.00 O ATOM 711 CB SER A 46 2.067 11.693 14.370 1.00 0.00 C ATOM 712 OG SER A 46 1.412 12.734 13.664 1.00 0.00 O ATOM 0 H SER A 46 2.815 9.683 15.512 1.00 0.00 H new ATOM 0 HA SER A 46 0.227 10.655 14.867 1.00 0.00 H new ATOM 0 HB2 SER A 46 2.294 12.023 15.384 1.00 0.00 H new ATOM 0 HB3 SER A 46 3.018 11.464 13.889 1.00 0.00 H new ATOM 0 HG SER A 46 1.985 13.529 13.647 1.00 0.00 H new