USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 225 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 Single : A 19 SER OG : rot 180:sc= 0.0634 USER MOD Single : A 21 THR OG1 : rot 120:sc= 0.593 USER MOD Single : A 26 SER OG : rot 180:sc= -0.0464 USER MOD Single : A 29 SER OG : rot 180:sc= 0.0124 USER MOD Single : A 32 HIS : no HD1:sc= -0.62 X(o=-0.62,f=-0.12) USER MOD Single : A 33 LYS NZ :NH3+ -148:sc= 0.0152 (180deg=-2.08!) USER MOD Single : A 35 ASN : amide:sc= -0.908 K(o=-0.91,f=-2.1!) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= 0.839 K(o=0.84,f=-6.6!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -152:sc= 0.567 (180deg=-0.937) USER MOD Single : A 47 GLN : amide:sc= -0.328 X(o=-0.33,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 30.791 25.952 31.071 1.00 0.00 N ATOM 40 CA CYS A 4 30.427 24.575 30.753 1.00 0.00 C ATOM 41 C CYS A 4 30.310 24.281 29.257 1.00 0.00 C ATOM 42 O CYS A 4 29.513 24.879 28.543 1.00 0.00 O ATOM 43 CB CYS A 4 29.160 24.202 31.476 1.00 0.00 C ATOM 44 SG CYS A 4 28.782 22.437 31.209 1.00 0.00 S ATOM 0 HA CYS A 4 31.253 23.953 31.099 1.00 0.00 H new ATOM 0 HB2 CYS A 4 29.268 24.401 32.542 1.00 0.00 H new ATOM 0 HB3 CYS A 4 28.334 24.817 31.119 1.00 0.00 H new ATOM 49 N ARG A 5 31.119 23.321 28.799 1.00 0.00 N ATOM 50 CA ARG A 5 31.250 22.887 27.411 1.00 0.00 C ATOM 51 C ARG A 5 30.090 22.059 26.867 1.00 0.00 C ATOM 52 O ARG A 5 29.166 21.692 27.581 1.00 0.00 O ATOM 53 CB ARG A 5 32.626 22.298 27.138 1.00 0.00 C ATOM 54 CG ARG A 5 33.001 21.102 27.972 1.00 0.00 C ATOM 55 CD ARG A 5 34.439 20.725 27.605 1.00 0.00 C ATOM 56 NE ARG A 5 35.368 21.065 28.666 1.00 0.00 N ATOM 57 CZ ARG A 5 36.629 21.411 28.521 1.00 0.00 C ATOM 58 NH1 ARG A 5 37.267 21.512 27.398 1.00 0.00 N ATOM 59 NH2 ARG A 5 37.253 21.688 29.605 1.00 0.00 N ATOM 0 H ARG A 5 31.733 22.799 29.424 1.00 0.00 H new ATOM 0 HA ARG A 5 31.172 23.796 26.815 1.00 0.00 H new ATOM 0 HB2 ARG A 5 32.678 22.015 26.087 1.00 0.00 H new ATOM 0 HB3 ARG A 5 33.372 23.077 27.296 1.00 0.00 H new ATOM 0 HG2 ARG A 5 32.924 21.334 29.034 1.00 0.00 H new ATOM 0 HG3 ARG A 5 32.324 20.270 27.778 1.00 0.00 H new ATOM 0 HD2 ARG A 5 34.495 19.656 27.401 1.00 0.00 H new ATOM 0 HD3 ARG A 5 34.728 21.240 26.689 1.00 0.00 H new ATOM 0 HE ARG A 5 35.008 21.033 29.620 1.00 0.00 H new ATOM 0 HH11 ARG A 5 36.788 21.315 26.520 1.00 0.00 H new ATOM 0 HH12 ARG A 5 38.249 21.789 27.392 1.00 0.00 H new ATOM 0 HH21 ARG A 5 36.769 21.632 30.501 1.00 0.00 H new ATOM 0 HH22 ARG A 5 38.234 21.965 29.572 1.00 0.00 H new ATOM 73 N CYS A 6 30.185 21.826 25.566 1.00 0.00 N ATOM 74 CA CYS A 6 29.229 21.121 24.712 1.00 0.00 C ATOM 75 C CYS A 6 29.770 19.756 24.260 1.00 0.00 C ATOM 76 O CYS A 6 30.945 19.454 24.475 1.00 0.00 O ATOM 77 CB CYS A 6 28.882 22.111 23.574 1.00 0.00 C ATOM 78 SG CYS A 6 28.277 23.671 24.266 1.00 0.00 S ATOM 0 H CYS A 6 30.994 22.148 25.035 1.00 0.00 H new ATOM 0 HA CYS A 6 28.312 20.848 25.235 1.00 0.00 H new ATOM 0 HB2 CYS A 6 29.764 22.295 22.960 1.00 0.00 H new ATOM 0 HB3 CYS A 6 28.125 21.676 22.922 1.00 0.00 H new ATOM 218 N LEU A 18 35.613 26.708 27.451 1.00 0.00 N ATOM 219 CA LEU A 18 34.285 26.811 28.025 1.00 0.00 C ATOM 220 C LEU A 18 33.495 28.050 27.571 1.00 0.00 C ATOM 221 O LEU A 18 33.187 28.935 28.361 1.00 0.00 O ATOM 222 CB LEU A 18 34.374 26.594 29.535 1.00 0.00 C ATOM 223 CG LEU A 18 34.911 25.189 29.823 1.00 0.00 C ATOM 224 CD1 LEU A 18 35.480 25.185 31.205 1.00 0.00 C ATOM 225 CD2 LEU A 18 33.761 24.217 29.742 1.00 0.00 C ATOM 0 HA LEU A 18 33.663 26.011 27.624 1.00 0.00 H new ATOM 0 HB2 LEU A 18 35.028 27.343 29.982 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.391 26.718 29.989 1.00 0.00 H new ATOM 0 HG LEU A 18 35.681 24.905 29.105 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.870 24.193 31.435 1.00 0.00 H new ATOM 0 HD12 LEU A 18 36.286 25.916 31.269 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.699 25.443 31.921 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.122 23.209 29.944 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.004 24.486 30.479 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.324 24.253 28.744 1.00 0.00 H new ATOM 237 N SER A 19 33.190 28.071 26.273 1.00 0.00 N ATOM 238 CA SER A 19 32.403 29.063 25.533 1.00 0.00 C ATOM 239 C SER A 19 30.917 28.891 25.874 1.00 0.00 C ATOM 240 O SER A 19 30.142 29.841 25.775 1.00 0.00 O ATOM 241 CB SER A 19 32.628 28.870 24.027 1.00 0.00 C ATOM 242 OG SER A 19 32.571 27.498 23.663 1.00 0.00 O ATOM 0 H SER A 19 33.516 27.328 25.656 1.00 0.00 H new ATOM 0 HA SER A 19 32.717 30.069 25.813 1.00 0.00 H new ATOM 0 HB2 SER A 19 31.873 29.426 23.471 1.00 0.00 H new ATOM 0 HB3 SER A 19 33.598 29.282 23.747 1.00 0.00 H new ATOM 0 HG SER A 19 32.716 27.409 22.698 1.00 0.00 H new ATOM 248 N GLY A 20 30.531 27.666 26.245 1.00 0.00 N ATOM 249 CA GLY A 20 29.192 27.289 26.672 1.00 0.00 C ATOM 250 C GLY A 20 29.058 27.662 28.155 1.00 0.00 C ATOM 251 O GLY A 20 30.052 27.850 28.870 1.00 0.00 O ATOM 0 H GLY A 20 31.179 26.878 26.254 1.00 0.00 H new ATOM 0 HA2 GLY A 20 28.440 27.807 26.077 1.00 0.00 H new ATOM 0 HA3 GLY A 20 29.031 26.220 26.529 1.00 0.00 H new ATOM 255 N THR A 21 27.831 27.676 28.662 1.00 0.00 N ATOM 256 CA THR A 21 27.551 28.070 30.031 1.00 0.00 C ATOM 257 C THR A 21 26.486 27.227 30.696 1.00 0.00 C ATOM 258 O THR A 21 25.504 26.832 30.062 1.00 0.00 O ATOM 259 CB THR A 21 26.987 29.510 29.979 1.00 0.00 C ATOM 260 OG1 THR A 21 27.811 30.374 29.231 1.00 0.00 O ATOM 261 CG2 THR A 21 26.845 30.211 31.314 1.00 0.00 C ATOM 0 H THR A 21 27.001 27.413 28.130 1.00 0.00 H new ATOM 0 HA THR A 21 28.476 27.963 30.598 1.00 0.00 H new ATOM 0 HB THR A 21 26.004 29.343 29.538 1.00 0.00 H new ATOM 0 HG1 THR A 21 27.302 30.741 28.478 1.00 0.00 H new ATOM 0 HG21 THR A 21 26.442 31.212 31.158 1.00 0.00 H new ATOM 0 HG22 THR A 21 26.169 29.643 31.953 1.00 0.00 H new ATOM 0 HG23 THR A 21 27.822 30.284 31.792 1.00 0.00 H new ATOM 269 N VAL A 22 26.676 26.941 31.984 1.00 0.00 N ATOM 270 CA VAL A 22 25.741 26.215 32.801 1.00 0.00 C ATOM 271 C VAL A 22 24.981 27.240 33.619 1.00 0.00 C ATOM 272 O VAL A 22 25.493 28.235 34.144 1.00 0.00 O ATOM 273 CB VAL A 22 26.259 25.042 33.580 1.00 0.00 C ATOM 274 CG1 VAL A 22 27.450 25.269 34.421 1.00 0.00 C ATOM 275 CG2 VAL A 22 25.137 24.443 34.427 1.00 0.00 C ATOM 0 H VAL A 22 27.515 27.223 32.490 1.00 0.00 H new ATOM 0 HA VAL A 22 25.070 25.673 32.134 1.00 0.00 H new ATOM 0 HB VAL A 22 26.605 24.351 32.811 1.00 0.00 H new ATOM 0 HG11 VAL A 22 27.719 24.343 34.929 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.281 25.594 33.795 1.00 0.00 H new ATOM 0 HG13 VAL A 22 27.231 26.038 35.162 1.00 0.00 H new ATOM 0 HG21 VAL A 22 25.521 23.592 34.990 1.00 0.00 H new ATOM 0 HG22 VAL A 22 24.762 25.197 35.120 1.00 0.00 H new ATOM 0 HG23 VAL A 22 24.327 24.113 33.777 1.00 0.00 H new ATOM 285 N TRP A 23 23.708 26.939 33.615 1.00 0.00 N ATOM 286 CA TRP A 23 22.574 27.580 34.220 1.00 0.00 C ATOM 287 C TRP A 23 21.947 26.463 34.992 1.00 0.00 C ATOM 288 O TRP A 23 21.721 25.360 34.482 1.00 0.00 O ATOM 289 CB TRP A 23 21.601 28.099 33.158 1.00 0.00 C ATOM 290 CG TRP A 23 22.244 28.645 31.934 1.00 0.00 C ATOM 291 CD1 TRP A 23 22.599 27.910 30.856 1.00 0.00 C ATOM 292 CD2 TRP A 23 22.702 30.001 31.685 1.00 0.00 C ATOM 293 NE1 TRP A 23 23.256 28.720 29.956 1.00 0.00 N ATOM 294 CE2 TRP A 23 23.307 30.018 30.403 1.00 0.00 C ATOM 295 CE3 TRP A 23 22.680 31.216 32.404 1.00 0.00 C ATOM 296 CZ2 TRP A 23 23.815 31.187 29.851 1.00 0.00 C ATOM 297 CZ3 TRP A 23 23.142 32.417 31.827 1.00 0.00 C ATOM 298 CH2 TRP A 23 23.688 32.403 30.531 1.00 0.00 C ATOM 0 H TRP A 23 23.402 26.109 33.107 1.00 0.00 H new ATOM 0 HA TRP A 23 22.843 28.445 34.826 1.00 0.00 H new ATOM 0 HB2 TRP A 23 20.934 27.287 32.869 1.00 0.00 H new ATOM 0 HB3 TRP A 23 20.981 28.877 33.603 1.00 0.00 H new ATOM 0 HD1 TRP A 23 22.400 26.857 30.722 1.00 0.00 H new ATOM 0 HE1 TRP A 23 23.653 28.398 29.073 1.00 0.00 H new ATOM 0 HE3 TRP A 23 22.302 31.226 33.416 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 24.311 31.157 28.892 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 23.077 33.344 32.378 1.00 0.00 H new ATOM 0 HH2 TRP A 23 24.007 33.323 30.065 1.00 0.00 H new ATOM 309 N VAL A 24 21.776 26.714 36.269 1.00 0.00 N ATOM 310 CA VAL A 24 21.237 25.687 37.115 1.00 0.00 C ATOM 311 C VAL A 24 19.748 25.853 37.197 1.00 0.00 C ATOM 312 O VAL A 24 19.206 26.926 36.927 1.00 0.00 O ATOM 313 CB VAL A 24 21.966 25.590 38.431 1.00 0.00 C ATOM 314 CG1 VAL A 24 23.474 25.815 38.151 1.00 0.00 C ATOM 315 CG2 VAL A 24 21.260 26.380 39.533 1.00 0.00 C ATOM 0 H VAL A 24 21.996 27.596 36.731 1.00 0.00 H new ATOM 0 HA VAL A 24 21.409 24.703 36.678 1.00 0.00 H new ATOM 0 HB VAL A 24 21.929 24.600 38.885 1.00 0.00 H new ATOM 0 HG11 VAL A 24 24.031 25.751 39.086 1.00 0.00 H new ATOM 0 HG12 VAL A 24 23.834 25.052 37.461 1.00 0.00 H new ATOM 0 HG13 VAL A 24 23.619 26.801 37.709 1.00 0.00 H new ATOM 0 HG21 VAL A 24 21.818 26.283 40.464 1.00 0.00 H new ATOM 0 HG22 VAL A 24 21.206 27.431 39.250 1.00 0.00 H new ATOM 0 HG23 VAL A 24 20.252 25.989 39.672 1.00 0.00 H new ATOM 325 N GLY A 25 19.085 24.779 37.585 1.00 0.00 N ATOM 326 CA GLY A 25 17.642 24.823 37.643 1.00 0.00 C ATOM 327 C GLY A 25 17.029 24.687 36.221 1.00 0.00 C ATOM 328 O GLY A 25 16.314 23.726 35.952 1.00 0.00 O ATOM 0 H GLY A 25 19.510 23.892 37.857 1.00 0.00 H new ATOM 0 HA2 GLY A 25 17.274 24.019 38.281 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.320 25.761 38.095 1.00 0.00 H new ATOM 332 N SER A 26 17.327 25.622 35.304 1.00 0.00 N ATOM 333 CA SER A 26 16.914 25.678 33.881 1.00 0.00 C ATOM 334 C SER A 26 17.839 26.577 33.041 1.00 0.00 C ATOM 335 O SER A 26 18.502 27.469 33.568 1.00 0.00 O ATOM 336 CB SER A 26 15.473 26.211 33.773 1.00 0.00 C ATOM 337 OG SER A 26 15.074 26.575 32.454 1.00 0.00 O ATOM 0 H SER A 26 17.908 26.423 35.552 1.00 0.00 H new ATOM 0 HA SER A 26 16.978 24.663 33.490 1.00 0.00 H new ATOM 0 HB2 SER A 26 14.789 25.450 34.149 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.371 27.080 34.423 1.00 0.00 H new ATOM 0 HG SER A 26 14.150 26.901 32.470 1.00 0.00 H new ATOM 343 N CYS A 27 17.843 26.366 31.720 1.00 0.00 N ATOM 344 CA CYS A 27 18.600 27.134 30.714 1.00 0.00 C ATOM 345 C CYS A 27 18.082 28.568 30.552 1.00 0.00 C ATOM 346 O CYS A 27 16.929 28.894 30.863 1.00 0.00 O ATOM 347 CB CYS A 27 18.499 26.415 29.355 1.00 0.00 C ATOM 348 SG CYS A 27 19.657 26.892 28.041 1.00 0.00 S ATOM 0 H CYS A 27 17.292 25.618 31.298 1.00 0.00 H new ATOM 0 HA CYS A 27 19.633 27.193 31.058 1.00 0.00 H new ATOM 0 HB2 CYS A 27 18.621 25.347 29.534 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.488 26.561 28.976 1.00 0.00 H new ATOM 353 N ALA A 28 18.971 29.402 30.015 1.00 0.00 N ATOM 354 CA ALA A 28 18.790 30.802 29.678 1.00 0.00 C ATOM 355 C ALA A 28 17.930 30.962 28.405 1.00 0.00 C ATOM 356 O ALA A 28 18.132 30.270 27.410 1.00 0.00 O ATOM 357 CB ALA A 28 20.194 31.372 29.507 1.00 0.00 C ATOM 0 H ALA A 28 19.913 29.083 29.788 1.00 0.00 H new ATOM 0 HA ALA A 28 18.250 31.341 30.456 1.00 0.00 H new ATOM 0 HB1 ALA A 28 20.129 32.429 29.251 1.00 0.00 H new ATOM 0 HB2 ALA A 28 20.749 31.258 30.438 1.00 0.00 H new ATOM 0 HB3 ALA A 28 20.709 30.837 28.710 1.00 0.00 H new ATOM 363 N SER A 29 16.972 31.889 28.463 1.00 0.00 N ATOM 364 CA SER A 29 15.950 32.277 27.470 1.00 0.00 C ATOM 365 C SER A 29 16.189 31.924 25.992 1.00 0.00 C ATOM 366 O SER A 29 15.414 31.186 25.391 1.00 0.00 O ATOM 367 CB SER A 29 15.708 33.789 27.577 1.00 0.00 C ATOM 368 OG SER A 29 16.954 34.465 27.514 1.00 0.00 O ATOM 0 H SER A 29 16.877 32.457 29.305 1.00 0.00 H new ATOM 0 HA SER A 29 15.091 31.663 27.742 1.00 0.00 H new ATOM 0 HB2 SER A 29 15.058 34.124 26.769 1.00 0.00 H new ATOM 0 HB3 SER A 29 15.200 34.023 28.513 1.00 0.00 H new ATOM 0 HG SER A 29 16.806 35.431 27.580 1.00 0.00 H new ATOM 374 N GLY A 30 17.246 32.495 25.410 1.00 0.00 N ATOM 375 CA GLY A 30 17.621 32.348 24.003 1.00 0.00 C ATOM 376 C GLY A 30 18.666 31.287 23.671 1.00 0.00 C ATOM 377 O GLY A 30 19.245 31.317 22.583 1.00 0.00 O ATOM 0 H GLY A 30 17.889 33.096 25.926 1.00 0.00 H new ATOM 0 HA2 GLY A 30 16.719 32.124 23.434 1.00 0.00 H new ATOM 0 HA3 GLY A 30 17.991 33.310 23.649 1.00 0.00 H new ATOM 381 N TRP A 31 19.023 30.435 24.622 1.00 0.00 N ATOM 382 CA TRP A 31 20.037 29.401 24.422 1.00 0.00 C ATOM 383 C TRP A 31 19.379 28.025 24.191 1.00 0.00 C ATOM 384 O TRP A 31 18.164 27.880 24.270 1.00 0.00 O ATOM 385 CB TRP A 31 20.992 29.362 25.614 1.00 0.00 C ATOM 386 CG TRP A 31 21.704 30.616 26.058 1.00 0.00 C ATOM 387 CD1 TRP A 31 21.205 31.856 26.297 1.00 0.00 C ATOM 388 CD2 TRP A 31 23.114 30.719 26.376 1.00 0.00 C ATOM 389 NE1 TRP A 31 22.237 32.721 26.631 1.00 0.00 N ATOM 390 CE2 TRP A 31 23.452 32.072 26.642 1.00 0.00 C ATOM 391 CE3 TRP A 31 24.160 29.788 26.391 1.00 0.00 C ATOM 392 CZ2 TRP A 31 24.783 32.468 26.846 1.00 0.00 C ATOM 393 CZ3 TRP A 31 25.477 30.147 26.701 1.00 0.00 C ATOM 394 CH2 TRP A 31 25.799 31.495 26.907 1.00 0.00 C ATOM 0 H TRP A 31 18.618 30.439 25.558 1.00 0.00 H new ATOM 0 HA TRP A 31 20.613 29.646 23.529 1.00 0.00 H new ATOM 0 HB2 TRP A 31 20.427 28.992 26.469 1.00 0.00 H new ATOM 0 HB3 TRP A 31 21.757 28.618 25.391 1.00 0.00 H new ATOM 0 HD1 TRP A 31 20.162 32.128 26.236 1.00 0.00 H new ATOM 0 HE1 TRP A 31 22.112 33.711 26.842 1.00 0.00 H new ATOM 0 HE3 TRP A 31 23.943 28.757 26.155 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 25.027 33.514 26.956 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 26.241 29.388 26.781 1.00 0.00 H new ATOM 0 HH2 TRP A 31 26.819 31.786 27.111 1.00 0.00 H new ATOM 405 N HIS A 32 20.175 26.995 23.872 1.00 0.00 N ATOM 406 CA HIS A 32 19.657 25.627 23.670 1.00 0.00 C ATOM 407 C HIS A 32 20.715 24.591 24.050 1.00 0.00 C ATOM 408 O HIS A 32 21.898 24.933 24.201 1.00 0.00 O ATOM 409 CB HIS A 32 19.236 25.355 22.204 1.00 0.00 C ATOM 410 CG HIS A 32 18.316 26.354 21.561 1.00 0.00 C ATOM 411 ND1 HIS A 32 16.987 26.172 21.242 1.00 0.00 N ATOM 412 CD2 HIS A 32 18.688 27.583 21.103 1.00 0.00 C ATOM 413 CE1 HIS A 32 16.570 27.289 20.617 1.00 0.00 C ATOM 414 NE2 HIS A 32 17.578 28.165 20.493 1.00 0.00 N ATOM 0 H HIS A 32 21.184 27.080 23.747 1.00 0.00 H new ATOM 0 HA HIS A 32 18.778 25.544 24.309 1.00 0.00 H new ATOM 0 HB2 HIS A 32 20.140 25.289 21.599 1.00 0.00 H new ATOM 0 HB3 HIS A 32 18.755 24.378 22.166 1.00 0.00 H new ATOM 0 HD2 HIS A 32 19.668 28.027 21.196 1.00 0.00 H new ATOM 0 HE1 HIS A 32 15.563 27.457 20.264 1.00 0.00 H new ATOM 0 HE2 HIS A 32 17.540 29.078 20.041 1.00 0.00 H new ATOM 422 N LYS A 33 20.282 23.331 24.147 1.00 0.00 N ATOM 423 CA LYS A 33 21.112 22.154 24.445 1.00 0.00 C ATOM 424 C LYS A 33 22.198 21.934 23.412 1.00 0.00 C ATOM 425 O LYS A 33 21.937 21.609 22.259 1.00 0.00 O ATOM 426 CB LYS A 33 20.283 20.860 24.584 1.00 0.00 C ATOM 427 CG LYS A 33 20.332 20.432 26.046 1.00 0.00 C ATOM 428 CD LYS A 33 19.441 21.404 26.801 1.00 0.00 C ATOM 429 CE LYS A 33 19.713 21.134 28.252 1.00 0.00 C ATOM 430 NZ LYS A 33 20.635 22.143 28.795 1.00 0.00 N ATOM 0 H LYS A 33 19.300 23.090 24.015 1.00 0.00 H new ATOM 0 HA LYS A 33 21.577 22.376 25.405 1.00 0.00 H new ATOM 0 HB2 LYS A 33 19.253 21.030 24.270 1.00 0.00 H new ATOM 0 HB3 LYS A 33 20.687 20.077 23.943 1.00 0.00 H new ATOM 0 HG2 LYS A 33 19.979 19.408 26.164 1.00 0.00 H new ATOM 0 HG3 LYS A 33 21.353 20.463 26.427 1.00 0.00 H new ATOM 0 HD2 LYS A 33 19.674 22.437 26.541 1.00 0.00 H new ATOM 0 HD3 LYS A 33 18.390 21.244 26.560 1.00 0.00 H new ATOM 0 HE2 LYS A 33 18.778 21.146 28.813 1.00 0.00 H new ATOM 0 HE3 LYS A 33 20.142 20.139 28.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 21.225 21.712 29.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 21.244 22.503 28.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 20.089 22.929 29.202 1.00 0.00 H new ATOM 444 N CYS A 34 23.424 22.143 23.858 1.00 0.00 N ATOM 445 CA CYS A 34 24.599 21.916 23.047 1.00 0.00 C ATOM 446 C CYS A 34 25.153 20.496 23.277 1.00 0.00 C ATOM 447 O CYS A 34 26.257 20.181 22.848 1.00 0.00 O ATOM 448 CB CYS A 34 25.571 23.046 23.322 1.00 0.00 C ATOM 449 SG CYS A 34 26.435 23.074 24.909 1.00 0.00 S ATOM 0 H CYS A 34 23.630 22.477 24.800 1.00 0.00 H new ATOM 0 HA CYS A 34 24.374 21.938 21.981 1.00 0.00 H new ATOM 0 HB2 CYS A 34 26.325 23.034 22.535 1.00 0.00 H new ATOM 0 HB3 CYS A 34 25.024 23.984 23.226 1.00 0.00 H new ATOM 454 N ASN A 35 24.395 19.639 23.971 1.00 0.00 N ATOM 455 CA ASN A 35 24.744 18.246 24.229 1.00 0.00 C ATOM 456 C ASN A 35 23.487 17.431 24.588 1.00 0.00 C ATOM 457 O ASN A 35 22.436 18.003 24.876 1.00 0.00 O ATOM 458 CB ASN A 35 25.834 18.181 25.319 1.00 0.00 C ATOM 459 CG ASN A 35 25.470 18.876 26.611 1.00 0.00 C ATOM 460 OD1 ASN A 35 24.909 19.961 26.683 1.00 0.00 O ATOM 461 ND2 ASN A 35 25.720 18.209 27.697 1.00 0.00 N ATOM 0 H ASN A 35 23.499 19.907 24.378 1.00 0.00 H new ATOM 0 HA ASN A 35 25.156 17.793 23.328 1.00 0.00 H new ATOM 0 HB2 ASN A 35 26.054 17.135 25.533 1.00 0.00 H new ATOM 0 HB3 ASN A 35 26.749 18.625 24.927 1.00 0.00 H new ATOM 0 HD21 ASN A 35 25.449 18.590 28.603 1.00 0.00 H new ATOM 0 HD22 ASN A 35 26.187 17.304 27.643 1.00 0.00 H new ATOM 468 N ASP A 36 23.615 16.100 24.563 1.00 0.00 N ATOM 469 CA ASP A 36 22.524 15.138 24.821 1.00 0.00 C ATOM 470 C ASP A 36 22.045 15.164 26.280 1.00 0.00 C ATOM 471 O ASP A 36 20.869 15.016 26.596 1.00 0.00 O ATOM 472 CB ASP A 36 23.039 13.738 24.433 1.00 0.00 C ATOM 473 CG ASP A 36 21.976 12.709 24.016 1.00 0.00 C ATOM 474 OD1 ASP A 36 21.022 13.085 23.299 1.00 0.00 O ATOM 475 OD2 ASP A 36 22.210 11.505 24.289 1.00 0.00 O ATOM 0 H ASP A 36 24.504 15.643 24.357 1.00 0.00 H new ATOM 0 HA ASP A 36 21.655 15.412 24.223 1.00 0.00 H new ATOM 0 HB2 ASP A 36 23.747 13.850 23.611 1.00 0.00 H new ATOM 0 HB3 ASP A 36 23.594 13.332 25.279 1.00 0.00 H new ATOM 480 N GLU A 37 23.006 15.366 27.172 1.00 0.00 N ATOM 481 CA GLU A 37 22.882 15.498 28.614 1.00 0.00 C ATOM 482 C GLU A 37 22.977 16.979 29.022 1.00 0.00 C ATOM 483 O GLU A 37 23.072 17.859 28.170 1.00 0.00 O ATOM 484 CB GLU A 37 23.932 14.611 29.278 1.00 0.00 C ATOM 485 CG GLU A 37 25.355 14.986 28.872 1.00 0.00 C ATOM 486 CD GLU A 37 26.413 14.051 29.495 1.00 0.00 C ATOM 487 OE1 GLU A 37 26.145 12.831 29.633 1.00 0.00 O ATOM 488 OE2 GLU A 37 27.501 14.558 29.849 1.00 0.00 O ATOM 0 H GLU A 37 23.979 15.449 26.876 1.00 0.00 H new ATOM 0 HA GLU A 37 21.904 15.158 28.956 1.00 0.00 H new ATOM 0 HB2 GLU A 37 23.835 14.687 30.361 1.00 0.00 H new ATOM 0 HB3 GLU A 37 23.744 13.571 29.013 1.00 0.00 H new ATOM 0 HG2 GLU A 37 25.440 14.953 27.786 1.00 0.00 H new ATOM 0 HG3 GLU A 37 25.558 16.013 29.177 1.00 0.00 H new ATOM 495 N TYR A 38 22.984 17.311 30.314 1.00 0.00 N ATOM 496 CA TYR A 38 23.040 18.694 30.775 1.00 0.00 C ATOM 497 C TYR A 38 24.015 18.820 31.936 1.00 0.00 C ATOM 498 O TYR A 38 25.038 19.483 31.799 1.00 0.00 O ATOM 499 CB TYR A 38 21.674 19.179 31.191 1.00 0.00 C ATOM 500 CG TYR A 38 20.525 18.284 30.882 1.00 0.00 C ATOM 501 CD1 TYR A 38 20.212 18.006 29.547 1.00 0.00 C ATOM 502 CD2 TYR A 38 19.946 17.585 31.943 1.00 0.00 C ATOM 503 CE1 TYR A 38 19.370 16.929 29.259 1.00 0.00 C ATOM 504 CE2 TYR A 38 19.065 16.526 31.656 1.00 0.00 C ATOM 505 CZ TYR A 38 18.773 16.189 30.309 1.00 0.00 C ATOM 506 OH TYR A 38 17.965 15.139 30.005 1.00 0.00 O ATOM 0 H TYR A 38 22.951 16.626 31.069 1.00 0.00 H new ATOM 0 HA TYR A 38 23.387 19.315 29.949 1.00 0.00 H new ATOM 0 HB2 TYR A 38 21.688 19.356 32.267 1.00 0.00 H new ATOM 0 HB3 TYR A 38 21.494 20.142 30.712 1.00 0.00 H new ATOM 0 HD1 TYR A 38 20.615 18.615 28.751 1.00 0.00 H new ATOM 0 HD2 TYR A 38 20.170 17.852 32.965 1.00 0.00 H new ATOM 0 HE1 TYR A 38 19.174 16.660 28.232 1.00 0.00 H new ATOM 0 HE2 TYR A 38 18.611 15.969 32.462 1.00 0.00 H new ATOM 0 HH TYR A 38 17.633 14.732 30.832 1.00 0.00 H new ATOM 516 N ASN A 39 23.656 18.226 33.084 1.00 0.00 N ATOM 517 CA ASN A 39 24.432 18.254 34.307 1.00 0.00 C ATOM 518 C ASN A 39 23.838 17.470 35.483 1.00 0.00 C ATOM 519 O ASN A 39 22.710 16.991 35.455 1.00 0.00 O ATOM 520 CB ASN A 39 24.770 19.698 34.730 1.00 0.00 C ATOM 521 CG ASN A 39 26.247 19.848 35.034 1.00 0.00 C ATOM 522 OD1 ASN A 39 26.805 19.140 35.848 1.00 0.00 O ATOM 523 ND2 ASN A 39 26.914 20.762 34.389 1.00 0.00 N ATOM 0 H ASN A 39 22.788 17.699 33.177 1.00 0.00 H new ATOM 0 HA ASN A 39 25.350 17.725 34.050 1.00 0.00 H new ATOM 0 HB2 ASN A 39 24.488 20.388 33.935 1.00 0.00 H new ATOM 0 HB3 ASN A 39 24.186 19.968 35.609 1.00 0.00 H new ATOM 0 HD21 ASN A 39 27.911 20.886 34.566 1.00 0.00 H new ATOM 0 HD22 ASN A 39 26.440 21.353 33.707 1.00 0.00 H new ATOM 530 N ILE A 40 24.644 17.425 36.541 1.00 0.00 N ATOM 531 CA ILE A 40 24.479 16.857 37.869 1.00 0.00 C ATOM 532 C ILE A 40 23.138 17.185 38.534 1.00 0.00 C ATOM 533 O ILE A 40 22.477 16.361 39.157 1.00 0.00 O ATOM 534 CB ILE A 40 25.655 17.455 38.685 1.00 0.00 C ATOM 535 CG1 ILE A 40 25.776 16.955 40.119 1.00 0.00 C ATOM 536 CG2 ILE A 40 25.544 18.974 38.812 1.00 0.00 C ATOM 537 CD1 ILE A 40 25.830 15.435 40.102 1.00 0.00 C ATOM 0 H ILE A 40 25.567 17.853 36.468 1.00 0.00 H new ATOM 0 HA ILE A 40 24.483 15.768 37.818 1.00 0.00 H new ATOM 0 HB ILE A 40 26.522 17.131 38.110 1.00 0.00 H new ATOM 0 HG12 ILE A 40 26.674 17.360 40.586 1.00 0.00 H new ATOM 0 HG13 ILE A 40 24.927 17.296 40.711 1.00 0.00 H new ATOM 0 HG21 ILE A 40 26.387 19.353 39.390 1.00 0.00 H new ATOM 0 HG22 ILE A 40 25.553 19.424 37.819 1.00 0.00 H new ATOM 0 HG23 ILE A 40 24.613 19.230 39.317 1.00 0.00 H new ATOM 0 HD11 ILE A 40 25.917 15.063 41.123 1.00 0.00 H new ATOM 0 HD12 ILE A 40 24.919 15.044 39.649 1.00 0.00 H new ATOM 0 HD13 ILE A 40 26.693 15.108 39.522 1.00 0.00 H new ATOM 549 N ALA A 41 22.792 18.450 38.350 1.00 0.00 N ATOM 550 CA ALA A 41 21.662 19.198 38.839 1.00 0.00 C ATOM 551 C ALA A 41 21.157 20.214 37.807 1.00 0.00 C ATOM 552 O ALA A 41 19.972 20.428 37.588 1.00 0.00 O ATOM 553 CB ALA A 41 22.190 19.979 40.050 1.00 0.00 C ATOM 0 H ALA A 41 23.384 19.049 37.775 1.00 0.00 H new ATOM 0 HA ALA A 41 20.837 18.524 39.070 1.00 0.00 H new ATOM 0 HB1 ALA A 41 21.384 20.575 40.478 1.00 0.00 H new ATOM 0 HB2 ALA A 41 22.562 19.280 40.799 1.00 0.00 H new ATOM 0 HB3 ALA A 41 22.999 20.637 39.734 1.00 0.00 H new ATOM 559 N TYR A 42 22.152 20.881 37.232 1.00 0.00 N ATOM 560 CA TYR A 42 22.128 21.948 36.263 1.00 0.00 C ATOM 561 C TYR A 42 21.887 21.534 34.816 1.00 0.00 C ATOM 562 O TYR A 42 21.574 20.392 34.494 1.00 0.00 O ATOM 563 CB TYR A 42 23.492 22.605 36.299 1.00 0.00 C ATOM 564 CG TYR A 42 24.292 22.715 37.545 1.00 0.00 C ATOM 565 CD1 TYR A 42 23.659 22.773 38.778 1.00 0.00 C ATOM 566 CD2 TYR A 42 25.659 22.982 37.421 1.00 0.00 C ATOM 567 CE1 TYR A 42 24.384 23.101 39.909 1.00 0.00 C ATOM 568 CE2 TYR A 42 26.408 23.262 38.566 1.00 0.00 C ATOM 569 CZ TYR A 42 25.778 23.328 39.830 1.00 0.00 C ATOM 570 OH TYR A 42 26.473 23.686 40.937 1.00 0.00 O ATOM 0 H TYR A 42 23.115 20.647 37.473 1.00 0.00 H new ATOM 0 HA TYR A 42 21.290 22.586 36.543 1.00 0.00 H new ATOM 0 HB2 TYR A 42 24.112 22.075 35.576 1.00 0.00 H new ATOM 0 HB3 TYR A 42 23.360 23.619 35.923 1.00 0.00 H new ATOM 0 HD1 TYR A 42 22.602 22.562 38.854 1.00 0.00 H new ATOM 0 HD2 TYR A 42 26.131 22.972 36.450 1.00 0.00 H new ATOM 0 HE1 TYR A 42 23.881 23.185 40.861 1.00 0.00 H new ATOM 0 HE2 TYR A 42 27.472 23.429 38.486 1.00 0.00 H new ATOM 0 HH TYR A 42 27.419 23.801 40.707 1.00 0.00 H new ATOM 580 N GLU A 43 22.162 22.490 33.932 1.00 0.00 N ATOM 581 CA GLU A 43 22.064 22.328 32.494 1.00 0.00 C ATOM 582 C GLU A 43 23.024 23.244 31.726 1.00 0.00 C ATOM 583 O GLU A 43 23.013 24.471 31.837 1.00 0.00 O ATOM 584 CB GLU A 43 20.678 22.712 31.994 1.00 0.00 C ATOM 585 CG GLU A 43 19.488 21.760 31.827 1.00 0.00 C ATOM 586 CD GLU A 43 18.298 22.583 31.313 1.00 0.00 C ATOM 587 OE1 GLU A 43 18.442 23.078 30.169 1.00 0.00 O ATOM 588 OE2 GLU A 43 17.289 22.746 32.033 1.00 0.00 O ATOM 0 H GLU A 43 22.467 23.423 34.210 1.00 0.00 H new ATOM 0 HA GLU A 43 22.300 21.279 32.317 1.00 0.00 H new ATOM 0 HB2 GLU A 43 20.332 23.502 32.660 1.00 0.00 H new ATOM 0 HB3 GLU A 43 20.833 23.166 31.015 1.00 0.00 H new ATOM 0 HG2 GLU A 43 19.732 20.962 31.126 1.00 0.00 H new ATOM 0 HG3 GLU A 43 19.242 21.285 32.777 1.00 0.00 H new ATOM 595 N CYS A 44 23.796 22.626 30.854 1.00 0.00 N ATOM 596 CA CYS A 44 24.736 23.316 29.978 1.00 0.00 C ATOM 597 C CYS A 44 24.029 23.658 28.655 1.00 0.00 C ATOM 598 O CYS A 44 23.239 22.872 28.116 1.00 0.00 O ATOM 599 CB CYS A 44 25.994 22.456 29.842 1.00 0.00 C ATOM 600 SG CYS A 44 26.784 22.177 31.457 1.00 0.00 S ATOM 0 H CYS A 44 23.791 21.614 30.728 1.00 0.00 H new ATOM 0 HA CYS A 44 25.067 24.271 30.387 1.00 0.00 H new ATOM 0 HB2 CYS A 44 25.735 21.498 29.392 1.00 0.00 H new ATOM 0 HB3 CYS A 44 26.699 22.944 29.169 1.00 0.00 H new ATOM 605 N CYS A 45 24.242 24.881 28.174 1.00 0.00 N ATOM 606 CA CYS A 45 23.735 25.426 26.918 1.00 0.00 C ATOM 607 C CYS A 45 24.809 26.307 26.295 1.00 0.00 C ATOM 608 O CYS A 45 25.775 26.712 26.936 1.00 0.00 O ATOM 609 CB CYS A 45 22.465 26.263 27.128 1.00 0.00 C ATOM 610 SG CYS A 45 21.078 25.437 27.956 1.00 0.00 S ATOM 0 H CYS A 45 24.809 25.559 28.683 1.00 0.00 H new ATOM 0 HA CYS A 45 23.484 24.591 26.264 1.00 0.00 H new ATOM 0 HB2 CYS A 45 22.731 27.147 27.708 1.00 0.00 H new ATOM 0 HB3 CYS A 45 22.122 26.612 26.154 1.00 0.00 H new ATOM 615 N LYS A 46 24.592 26.667 25.036 1.00 0.00 N ATOM 616 CA LYS A 46 25.507 27.516 24.264 1.00 0.00 C ATOM 617 C LYS A 46 24.806 28.681 23.578 1.00 0.00 C ATOM 618 O LYS A 46 23.575 28.665 23.485 1.00 0.00 O ATOM 619 CB LYS A 46 26.429 26.644 23.409 1.00 0.00 C ATOM 620 CG LYS A 46 26.052 26.416 21.975 1.00 0.00 C ATOM 621 CD LYS A 46 24.633 25.931 21.833 1.00 0.00 C ATOM 622 CE LYS A 46 23.769 26.963 21.151 1.00 0.00 C ATOM 623 NZ LYS A 46 22.419 26.969 21.761 1.00 0.00 N ATOM 0 H LYS A 46 23.767 26.377 24.511 1.00 0.00 H new ATOM 0 HA LYS A 46 26.177 28.050 24.937 1.00 0.00 H new ATOM 0 HB2 LYS A 46 27.423 27.092 23.426 1.00 0.00 H new ATOM 0 HB3 LYS A 46 26.510 25.670 23.892 1.00 0.00 H new ATOM 0 HG2 LYS A 46 26.175 27.344 21.416 1.00 0.00 H new ATOM 0 HG3 LYS A 46 26.730 25.686 21.534 1.00 0.00 H new ATOM 0 HD2 LYS A 46 24.618 25.004 21.259 1.00 0.00 H new ATOM 0 HD3 LYS A 46 24.224 25.703 22.817 1.00 0.00 H new ATOM 0 HE2 LYS A 46 24.224 27.949 21.242 1.00 0.00 H new ATOM 0 HE3 LYS A 46 23.696 26.743 20.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 21.721 27.281 21.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 22.180 26.010 22.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 22.407 27.620 22.572 1.00 0.00 H new ATOM 637 N GLN A 47 25.597 29.638 23.115 1.00 0.00 N ATOM 638 CA GLN A 47 25.250 30.861 22.372 1.00 0.00 C ATOM 639 C GLN A 47 26.484 31.508 21.701 1.00 0.00 C ATOM 640 O GLN A 47 27.440 30.754 21.420 1.00 0.00 O ATOM 641 CB GLN A 47 24.496 31.805 23.321 1.00 0.00 C ATOM 642 CG GLN A 47 23.130 32.130 22.750 1.00 0.00 C ATOM 643 CD GLN A 47 22.422 33.298 23.407 1.00 0.00 C ATOM 644 OE1 GLN A 47 22.989 34.309 23.802 1.00 0.00 O ATOM 645 NE2 GLN A 47 21.122 33.245 23.482 1.00 0.00 N ATOM 0 H GLN A 47 26.605 29.579 23.261 1.00 0.00 H new ATOM 0 HA GLN A 47 24.592 30.616 21.538 1.00 0.00 H new ATOM 0 HB2 GLN A 47 24.389 31.340 24.301 1.00 0.00 H new ATOM 0 HB3 GLN A 47 25.067 32.722 23.465 1.00 0.00 H new ATOM 0 HG2 GLN A 47 23.239 32.342 21.686 1.00 0.00 H new ATOM 0 HG3 GLN A 47 22.497 31.246 22.836 1.00 0.00 H new ATOM 0 HE21 GLN A 47 20.626 32.414 23.160 1.00 0.00 H new ATOM 0 HE22 GLN A 47 20.601 34.034 23.863 1.00 0.00 H new