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 USER MOD Single : A 21 THR OG1 : rot 112:sc= 0.203 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0.0461 USER MOD Single : A 32 HIS : no HD1:sc= -0.507 X(o=-0.51,f=-0.14) USER MOD Single : A 33 LYS NZ :NH3+ -145:sc= 0.3 (180deg=-2.76) USER MOD Single : A 35 ASN : amide:sc= -1.56 K(o=-1.6,f=-2.2!) USER MOD Single : A 38 TYR OH : rot -128:sc= 0.806 USER MOD Single : A 39 ASN : amide:sc= -0.572 K(o=-0.57,f=-6.7!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -144:sc= 0.306 (180deg=-1.31) USER MOD Single : A 47 GLN : amide:sc= -0.582 K(o=-0.58,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 30.805 26.190 31.048 1.00 0.00 N ATOM 40 CA CYS A 4 30.455 24.814 30.721 1.00 0.00 C ATOM 41 C CYS A 4 30.331 24.552 29.230 1.00 0.00 C ATOM 42 O CYS A 4 29.458 25.096 28.560 1.00 0.00 O ATOM 43 CB CYS A 4 29.201 24.438 31.484 1.00 0.00 C ATOM 44 SG CYS A 4 28.597 22.742 31.232 1.00 0.00 S ATOM 0 HA CYS A 4 31.277 24.170 31.033 1.00 0.00 H new ATOM 0 HB2 CYS A 4 29.390 24.582 32.548 1.00 0.00 H new ATOM 0 HB3 CYS A 4 28.407 25.131 31.205 1.00 0.00 H new ATOM 49 N ARG A 5 31.201 23.676 28.715 1.00 0.00 N ATOM 50 CA ARG A 5 31.201 23.273 27.330 1.00 0.00 C ATOM 51 C ARG A 5 30.358 22.049 27.043 1.00 0.00 C ATOM 52 O ARG A 5 29.846 21.387 27.940 1.00 0.00 O ATOM 53 CB ARG A 5 32.565 23.231 26.677 1.00 0.00 C ATOM 54 CG ARG A 5 33.705 22.341 27.098 1.00 0.00 C ATOM 55 CD ARG A 5 33.318 20.915 27.381 1.00 0.00 C ATOM 56 NE ARG A 5 32.550 20.765 28.612 1.00 0.00 N ATOM 57 CZ ARG A 5 33.025 20.596 29.818 1.00 0.00 C ATOM 58 NH1 ARG A 5 34.199 20.119 30.078 1.00 0.00 N ATOM 59 NH2 ARG A 5 32.255 20.990 30.772 1.00 0.00 N ATOM 0 H ARG A 5 31.931 23.228 29.269 1.00 0.00 H new ATOM 0 HA ARG A 5 30.692 24.096 26.829 1.00 0.00 H new ATOM 0 HB2 ARG A 5 32.385 23.007 25.626 1.00 0.00 H new ATOM 0 HB3 ARG A 5 32.949 24.250 26.725 1.00 0.00 H new ATOM 0 HG2 ARG A 5 34.463 22.349 26.314 1.00 0.00 H new ATOM 0 HG3 ARG A 5 34.166 22.762 27.991 1.00 0.00 H new ATOM 0 HD2 ARG A 5 32.733 20.531 26.545 1.00 0.00 H new ATOM 0 HD3 ARG A 5 34.220 20.306 27.446 1.00 0.00 H new ATOM 0 HE ARG A 5 31.534 20.795 28.522 1.00 0.00 H new ATOM 0 HH11 ARG A 5 34.819 19.847 29.315 1.00 0.00 H new ATOM 0 HH12 ARG A 5 34.504 20.015 31.046 1.00 0.00 H new ATOM 0 HH21 ARG A 5 31.346 21.400 30.557 1.00 0.00 H new ATOM 0 HH22 ARG A 5 32.554 20.892 31.742 1.00 0.00 H new ATOM 73 N CYS A 6 30.296 21.773 25.764 1.00 0.00 N ATOM 74 CA CYS A 6 29.565 20.714 25.123 1.00 0.00 C ATOM 75 C CYS A 6 30.480 19.705 24.426 1.00 0.00 C ATOM 76 O CYS A 6 31.696 19.827 24.479 1.00 0.00 O ATOM 77 CB CYS A 6 28.572 21.388 24.190 1.00 0.00 C ATOM 78 SG CYS A 6 28.938 22.880 23.248 1.00 0.00 S ATOM 0 H CYS A 6 30.804 22.339 25.084 1.00 0.00 H new ATOM 0 HA CYS A 6 29.034 20.104 25.854 1.00 0.00 H new ATOM 0 HB2 CYS A 6 28.275 20.633 23.463 1.00 0.00 H new ATOM 0 HB3 CYS A 6 27.692 21.615 24.792 1.00 0.00 H new ATOM 218 N LEU A 18 35.867 27.005 27.661 1.00 0.00 N ATOM 219 CA LEU A 18 34.470 27.033 28.035 1.00 0.00 C ATOM 220 C LEU A 18 33.643 28.217 27.517 1.00 0.00 C ATOM 221 O LEU A 18 33.091 28.969 28.314 1.00 0.00 O ATOM 222 CB LEU A 18 34.404 26.833 29.551 1.00 0.00 C ATOM 223 CG LEU A 18 34.913 25.436 29.899 1.00 0.00 C ATOM 224 CD1 LEU A 18 35.332 25.443 31.335 1.00 0.00 C ATOM 225 CD2 LEU A 18 33.774 24.473 29.698 1.00 0.00 C ATOM 0 HA LEU A 18 33.966 26.217 27.517 1.00 0.00 H new ATOM 0 HB2 LEU A 18 35.007 27.588 30.055 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.379 26.957 29.901 1.00 0.00 H new ATOM 0 HG LEU A 18 35.758 25.144 29.275 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.701 24.455 31.611 1.00 0.00 H new ATOM 0 HD12 LEU A 18 36.123 26.179 31.480 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.478 25.700 31.962 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.105 23.463 29.939 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.945 24.748 30.350 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.446 24.509 28.659 1.00 0.00 H new ATOM 237 N SER A 19 33.496 28.346 26.192 1.00 0.00 N ATOM 238 CA SER A 19 32.672 29.406 25.566 1.00 0.00 C ATOM 239 C SER A 19 31.166 29.189 25.832 1.00 0.00 C ATOM 240 O SER A 19 30.352 30.056 25.524 1.00 0.00 O ATOM 241 CB SER A 19 32.894 29.454 24.047 1.00 0.00 C ATOM 242 OG SER A 19 34.222 29.827 23.736 1.00 0.00 O ATOM 0 H SER A 19 33.941 27.723 25.519 1.00 0.00 H new ATOM 0 HA SER A 19 32.985 30.348 26.016 1.00 0.00 H new ATOM 0 HB2 SER A 19 32.677 28.478 23.614 1.00 0.00 H new ATOM 0 HB3 SER A 19 32.199 30.164 23.598 1.00 0.00 H new ATOM 0 HG SER A 19 34.337 29.848 22.763 1.00 0.00 H new ATOM 248 N GLY A 20 30.788 28.009 26.341 1.00 0.00 N ATOM 249 CA GLY A 20 29.429 27.624 26.721 1.00 0.00 C ATOM 250 C GLY A 20 29.159 27.984 28.189 1.00 0.00 C ATOM 251 O GLY A 20 30.060 28.400 28.923 1.00 0.00 O ATOM 0 H GLY A 20 31.460 27.260 26.506 1.00 0.00 H new ATOM 0 HA2 GLY A 20 28.708 28.129 26.078 1.00 0.00 H new ATOM 0 HA3 GLY A 20 29.293 26.553 26.572 1.00 0.00 H new ATOM 255 N THR A 21 27.933 27.793 28.676 1.00 0.00 N ATOM 256 CA THR A 21 27.575 28.164 30.043 1.00 0.00 C ATOM 257 C THR A 21 26.497 27.276 30.642 1.00 0.00 C ATOM 258 O THR A 21 25.579 26.838 29.945 1.00 0.00 O ATOM 259 CB THR A 21 27.008 29.602 30.010 1.00 0.00 C ATOM 260 OG1 THR A 21 27.875 30.461 29.301 1.00 0.00 O ATOM 261 CG2 THR A 21 26.769 30.285 31.346 1.00 0.00 C ATOM 0 H THR A 21 27.169 27.382 28.140 1.00 0.00 H new ATOM 0 HA THR A 21 28.474 28.065 30.652 1.00 0.00 H new ATOM 0 HB THR A 21 26.036 29.451 29.540 1.00 0.00 H new ATOM 0 HG1 THR A 21 27.446 30.743 28.466 1.00 0.00 H new ATOM 0 HG21 THR A 21 26.371 31.286 31.177 1.00 0.00 H new ATOM 0 HG22 THR A 21 26.054 29.704 31.929 1.00 0.00 H new ATOM 0 HG23 THR A 21 27.710 30.356 31.892 1.00 0.00 H new ATOM 269 N VAL A 22 26.623 26.985 31.937 1.00 0.00 N ATOM 270 CA VAL A 22 25.672 26.221 32.697 1.00 0.00 C ATOM 271 C VAL A 22 24.858 27.225 33.493 1.00 0.00 C ATOM 272 O VAL A 22 25.335 28.220 34.046 1.00 0.00 O ATOM 273 CB VAL A 22 26.206 25.070 33.514 1.00 0.00 C ATOM 274 CG1 VAL A 22 27.363 25.421 34.353 1.00 0.00 C ATOM 275 CG2 VAL A 22 25.108 24.490 34.406 1.00 0.00 C ATOM 0 H VAL A 22 27.422 27.292 32.491 1.00 0.00 H new ATOM 0 HA VAL A 22 25.049 25.662 31.999 1.00 0.00 H new ATOM 0 HB VAL A 22 26.545 24.332 32.787 1.00 0.00 H new ATOM 0 HG11 VAL A 22 27.689 24.542 34.909 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.178 25.773 33.720 1.00 0.00 H new ATOM 0 HG13 VAL A 22 27.080 26.208 35.052 1.00 0.00 H new ATOM 0 HG21 VAL A 22 25.512 23.661 34.988 1.00 0.00 H new ATOM 0 HG22 VAL A 22 24.742 25.263 35.082 1.00 0.00 H new ATOM 0 HG23 VAL A 22 24.287 24.132 33.786 1.00 0.00 H new ATOM 285 N TRP A 23 23.594 26.891 33.470 1.00 0.00 N ATOM 286 CA TRP A 23 22.441 27.537 34.031 1.00 0.00 C ATOM 287 C TRP A 23 21.824 26.466 34.867 1.00 0.00 C ATOM 288 O TRP A 23 21.558 25.351 34.411 1.00 0.00 O ATOM 289 CB TRP A 23 21.482 27.966 32.924 1.00 0.00 C ATOM 290 CG TRP A 23 22.164 28.529 31.731 1.00 0.00 C ATOM 291 CD1 TRP A 23 22.609 27.806 30.677 1.00 0.00 C ATOM 292 CD2 TRP A 23 22.595 29.896 31.519 1.00 0.00 C ATOM 293 NE1 TRP A 23 23.288 28.648 29.822 1.00 0.00 N ATOM 294 CE2 TRP A 23 23.265 29.946 30.274 1.00 0.00 C ATOM 295 CE3 TRP A 23 22.487 31.101 32.243 1.00 0.00 C ATOM 296 CZ2 TRP A 23 23.755 31.139 29.760 1.00 0.00 C ATOM 297 CZ3 TRP A 23 22.926 32.326 31.700 1.00 0.00 C ATOM 298 CH2 TRP A 23 23.534 32.345 30.432 1.00 0.00 C ATOM 0 H TRP A 23 23.315 26.037 32.987 1.00 0.00 H new ATOM 0 HA TRP A 23 22.684 28.437 34.595 1.00 0.00 H new ATOM 0 HB2 TRP A 23 20.885 27.107 32.619 1.00 0.00 H new ATOM 0 HB3 TRP A 23 20.791 28.709 33.321 1.00 0.00 H new ATOM 0 HD1 TRP A 23 22.458 26.747 30.530 1.00 0.00 H new ATOM 0 HE1 TRP A 23 23.749 28.346 28.963 1.00 0.00 H new ATOM 0 HE3 TRP A 23 22.059 31.085 33.234 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 24.311 31.135 28.834 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 22.796 33.244 32.254 1.00 0.00 H new ATOM 0 HH2 TRP A 23 23.827 33.282 29.982 1.00 0.00 H new ATOM 309 N VAL A 24 21.752 26.763 36.143 1.00 0.00 N ATOM 310 CA VAL A 24 21.231 25.781 37.050 1.00 0.00 C ATOM 311 C VAL A 24 19.735 25.928 37.103 1.00 0.00 C ATOM 312 O VAL A 24 19.186 26.969 36.741 1.00 0.00 O ATOM 313 CB VAL A 24 21.952 25.778 38.372 1.00 0.00 C ATOM 314 CG1 VAL A 24 23.458 26.007 38.085 1.00 0.00 C ATOM 315 CG2 VAL A 24 21.232 26.643 39.407 1.00 0.00 C ATOM 0 H VAL A 24 22.038 27.648 36.562 1.00 0.00 H new ATOM 0 HA VAL A 24 21.428 24.772 36.687 1.00 0.00 H new ATOM 0 HB VAL A 24 21.923 24.819 38.890 1.00 0.00 H new ATOM 0 HG11 VAL A 24 24.011 26.010 39.024 1.00 0.00 H new ATOM 0 HG12 VAL A 24 23.832 25.207 37.446 1.00 0.00 H new ATOM 0 HG13 VAL A 24 23.591 26.965 37.582 1.00 0.00 H new ATOM 0 HG21 VAL A 24 21.781 26.617 40.348 1.00 0.00 H new ATOM 0 HG22 VAL A 24 21.177 27.671 39.047 1.00 0.00 H new ATOM 0 HG23 VAL A 24 20.224 26.259 39.564 1.00 0.00 H new ATOM 325 N GLY A 25 19.081 24.885 37.582 1.00 0.00 N ATOM 326 CA GLY A 25 17.635 24.922 37.613 1.00 0.00 C ATOM 327 C GLY A 25 17.090 24.605 36.198 1.00 0.00 C ATOM 328 O GLY A 25 16.448 23.575 36.029 1.00 0.00 O ATOM 0 H GLY A 25 19.510 24.033 37.942 1.00 0.00 H new ATOM 0 HA2 GLY A 25 17.256 24.197 38.333 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.291 25.904 37.937 1.00 0.00 H new ATOM 332 N SER A 26 17.379 25.452 35.190 1.00 0.00 N ATOM 333 CA SER A 26 17.022 25.328 33.763 1.00 0.00 C ATOM 334 C SER A 26 17.875 26.235 32.844 1.00 0.00 C ATOM 335 O SER A 26 18.429 27.231 33.308 1.00 0.00 O ATOM 336 CB SER A 26 15.544 25.675 33.561 1.00 0.00 C ATOM 337 OG SER A 26 15.290 27.076 33.552 1.00 0.00 O ATOM 0 H SER A 26 17.909 26.306 35.366 1.00 0.00 H new ATOM 0 HA SER A 26 17.221 24.293 33.485 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.202 25.245 32.619 1.00 0.00 H new ATOM 0 HB3 SER A 26 14.958 25.212 34.354 1.00 0.00 H new ATOM 0 HG SER A 26 14.332 27.234 33.418 1.00 0.00 H new ATOM 343 N CYS A 27 17.935 25.955 31.532 1.00 0.00 N ATOM 344 CA CYS A 27 18.659 26.768 30.527 1.00 0.00 C ATOM 345 C CYS A 27 18.131 28.203 30.400 1.00 0.00 C ATOM 346 O CYS A 27 17.003 28.534 30.769 1.00 0.00 O ATOM 347 CB CYS A 27 18.533 26.087 29.149 1.00 0.00 C ATOM 348 SG CYS A 27 19.700 26.537 27.835 1.00 0.00 S ATOM 0 H CYS A 27 17.473 25.141 31.126 1.00 0.00 H new ATOM 0 HA CYS A 27 19.694 26.830 30.864 1.00 0.00 H new ATOM 0 HB2 CYS A 27 18.612 25.011 29.305 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.527 26.282 28.777 1.00 0.00 H new ATOM 353 N ALA A 28 18.989 29.039 29.825 1.00 0.00 N ATOM 354 CA ALA A 28 18.767 30.437 29.513 1.00 0.00 C ATOM 355 C ALA A 28 17.889 30.567 28.252 1.00 0.00 C ATOM 356 O ALA A 28 18.136 29.912 27.242 1.00 0.00 O ATOM 357 CB ALA A 28 20.156 31.044 29.324 1.00 0.00 C ATOM 0 H ALA A 28 19.921 28.731 29.547 1.00 0.00 H new ATOM 0 HA ALA A 28 18.231 30.962 30.303 1.00 0.00 H new ATOM 0 HB1 ALA A 28 20.061 32.103 29.085 1.00 0.00 H new ATOM 0 HB2 ALA A 28 20.731 30.930 30.243 1.00 0.00 H new ATOM 0 HB3 ALA A 28 20.669 30.533 28.509 1.00 0.00 H new ATOM 363 N SER A 29 16.878 31.429 28.336 1.00 0.00 N ATOM 364 CA SER A 29 15.839 31.790 27.356 1.00 0.00 C ATOM 365 C SER A 29 16.098 31.458 25.879 1.00 0.00 C ATOM 366 O SER A 29 15.381 30.654 25.290 1.00 0.00 O ATOM 367 CB SER A 29 15.584 33.299 27.487 1.00 0.00 C ATOM 368 OG SER A 29 16.819 34.000 27.459 1.00 0.00 O ATOM 0 H SER A 29 16.746 31.960 29.197 1.00 0.00 H new ATOM 0 HA SER A 29 14.986 31.162 27.611 1.00 0.00 H new ATOM 0 HB2 SER A 29 14.943 33.641 26.674 1.00 0.00 H new ATOM 0 HB3 SER A 29 15.057 33.509 28.418 1.00 0.00 H new ATOM 0 HG SER A 29 16.651 34.962 27.541 1.00 0.00 H new ATOM 374 N GLY A 30 17.098 32.107 25.284 1.00 0.00 N ATOM 375 CA GLY A 30 17.480 31.987 23.870 1.00 0.00 C ATOM 376 C GLY A 30 18.588 30.995 23.537 1.00 0.00 C ATOM 377 O GLY A 30 19.152 31.054 22.445 1.00 0.00 O ATOM 0 H GLY A 30 17.693 32.761 25.793 1.00 0.00 H new ATOM 0 HA2 GLY A 30 16.593 31.708 23.301 1.00 0.00 H new ATOM 0 HA3 GLY A 30 17.788 32.971 23.517 1.00 0.00 H new ATOM 381 N TRP A 31 19.005 30.171 24.489 1.00 0.00 N ATOM 382 CA TRP A 31 20.060 29.176 24.299 1.00 0.00 C ATOM 383 C TRP A 31 19.463 27.779 24.047 1.00 0.00 C ATOM 384 O TRP A 31 18.254 27.584 24.086 1.00 0.00 O ATOM 385 CB TRP A 31 20.987 29.147 25.511 1.00 0.00 C ATOM 386 CG TRP A 31 21.682 30.407 25.955 1.00 0.00 C ATOM 387 CD1 TRP A 31 21.167 31.648 26.147 1.00 0.00 C ATOM 388 CD2 TRP A 31 23.089 30.531 26.297 1.00 0.00 C ATOM 389 NE1 TRP A 31 22.188 32.532 26.456 1.00 0.00 N ATOM 390 CE2 TRP A 31 23.405 31.895 26.523 1.00 0.00 C ATOM 391 CE3 TRP A 31 24.145 29.611 26.385 1.00 0.00 C ATOM 392 CZ2 TRP A 31 24.724 32.322 26.740 1.00 0.00 C ATOM 393 CZ3 TRP A 31 25.452 30.007 26.711 1.00 0.00 C ATOM 394 CH2 TRP A 31 25.753 31.367 26.864 1.00 0.00 C ATOM 0 H TRP A 31 18.615 30.173 25.432 1.00 0.00 H new ATOM 0 HA TRP A 31 20.639 29.460 23.421 1.00 0.00 H new ATOM 0 HB2 TRP A 31 20.404 28.782 26.357 1.00 0.00 H new ATOM 0 HB3 TRP A 31 21.759 28.404 25.312 1.00 0.00 H new ATOM 0 HD1 TRP A 31 20.121 31.907 26.071 1.00 0.00 H new ATOM 0 HE1 TRP A 31 22.054 33.531 26.614 1.00 0.00 H new ATOM 0 HE3 TRP A 31 23.946 28.566 26.196 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 24.949 33.376 26.812 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 26.225 29.264 26.844 1.00 0.00 H new ATOM 0 HH2 TRP A 31 26.765 31.681 27.075 1.00 0.00 H new ATOM 405 N HIS A 32 20.310 26.783 23.749 1.00 0.00 N ATOM 406 CA HIS A 32 19.845 25.403 23.501 1.00 0.00 C ATOM 407 C HIS A 32 20.907 24.385 23.910 1.00 0.00 C ATOM 408 O HIS A 32 22.074 24.751 24.123 1.00 0.00 O ATOM 409 CB HIS A 32 19.499 25.143 22.015 1.00 0.00 C ATOM 410 CG HIS A 32 18.608 26.149 21.345 1.00 0.00 C ATOM 411 ND1 HIS A 32 17.272 25.995 21.061 1.00 0.00 N ATOM 412 CD2 HIS A 32 19.000 27.369 20.875 1.00 0.00 C ATOM 413 CE1 HIS A 32 16.856 27.120 20.458 1.00 0.00 C ATOM 414 NE2 HIS A 32 17.885 27.964 20.280 1.00 0.00 N ATOM 0 H HIS A 32 21.320 26.903 23.673 1.00 0.00 H new ATOM 0 HA HIS A 32 18.943 25.289 24.102 1.00 0.00 H new ATOM 0 HB2 HIS A 32 20.431 25.086 21.453 1.00 0.00 H new ATOM 0 HB3 HIS A 32 19.023 24.165 21.942 1.00 0.00 H new ATOM 0 HD2 HIS A 32 19.989 27.796 20.949 1.00 0.00 H new ATOM 0 HE1 HIS A 32 15.837 27.318 20.158 1.00 0.00 H new ATOM 0 HE2 HIS A 32 17.858 28.865 19.803 1.00 0.00 H new ATOM 422 N LYS A 33 20.511 23.110 23.950 1.00 0.00 N ATOM 423 CA LYS A 33 21.385 21.975 24.270 1.00 0.00 C ATOM 424 C LYS A 33 22.432 21.718 23.212 1.00 0.00 C ATOM 425 O LYS A 33 22.129 21.347 22.079 1.00 0.00 O ATOM 426 CB LYS A 33 20.619 20.658 24.491 1.00 0.00 C ATOM 427 CG LYS A 33 20.621 20.375 25.991 1.00 0.00 C ATOM 428 CD LYS A 33 19.664 21.379 26.613 1.00 0.00 C ATOM 429 CE LYS A 33 19.732 21.037 28.069 1.00 0.00 C ATOM 430 NZ LYS A 33 20.713 21.890 28.758 1.00 0.00 N ATOM 0 H LYS A 33 19.550 22.830 23.756 1.00 0.00 H new ATOM 0 HA LYS A 33 21.865 22.278 25.200 1.00 0.00 H new ATOM 0 HB2 LYS A 33 19.598 20.740 24.117 1.00 0.00 H new ATOM 0 HB3 LYS A 33 21.093 19.842 23.946 1.00 0.00 H new ATOM 0 HG2 LYS A 33 20.300 19.353 26.195 1.00 0.00 H new ATOM 0 HG3 LYS A 33 21.623 20.483 26.406 1.00 0.00 H new ATOM 0 HD2 LYS A 33 19.975 22.406 26.423 1.00 0.00 H new ATOM 0 HD3 LYS A 33 18.653 21.274 26.219 1.00 0.00 H new ATOM 0 HE2 LYS A 33 18.750 21.164 28.524 1.00 0.00 H new ATOM 0 HE3 LYS A 33 20.006 19.989 28.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 21.185 21.342 29.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 21.422 22.225 28.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 20.227 22.706 29.181 1.00 0.00 H new ATOM 444 N CYS A 34 23.667 21.955 23.614 1.00 0.00 N ATOM 445 CA CYS A 34 24.822 21.702 22.770 1.00 0.00 C ATOM 446 C CYS A 34 25.280 20.231 22.973 1.00 0.00 C ATOM 447 O CYS A 34 26.250 19.798 22.354 1.00 0.00 O ATOM 448 CB CYS A 34 25.888 22.735 23.138 1.00 0.00 C ATOM 449 SG CYS A 34 27.316 22.834 22.008 1.00 0.00 S ATOM 0 H CYS A 34 23.899 22.328 24.535 1.00 0.00 H new ATOM 0 HA CYS A 34 24.603 21.810 21.708 1.00 0.00 H new ATOM 0 HB2 CYS A 34 25.416 23.716 23.184 1.00 0.00 H new ATOM 0 HB3 CYS A 34 26.255 22.510 24.139 1.00 0.00 H new ATOM 454 N ASN A 35 24.620 19.460 23.862 1.00 0.00 N ATOM 455 CA ASN A 35 24.987 18.073 24.175 1.00 0.00 C ATOM 456 C ASN A 35 23.796 17.293 24.764 1.00 0.00 C ATOM 457 O ASN A 35 22.790 17.897 25.131 1.00 0.00 O ATOM 458 CB ASN A 35 26.210 18.065 25.116 1.00 0.00 C ATOM 459 CG ASN A 35 26.000 18.855 26.391 1.00 0.00 C ATOM 460 OD1 ASN A 35 25.611 20.014 26.413 1.00 0.00 O ATOM 461 ND2 ASN A 35 26.259 18.225 27.499 1.00 0.00 N ATOM 0 H ASN A 35 23.810 19.791 24.385 1.00 0.00 H new ATOM 0 HA ASN A 35 25.260 17.560 23.253 1.00 0.00 H new ATOM 0 HB2 ASN A 35 26.453 17.034 25.373 1.00 0.00 H new ATOM 0 HB3 ASN A 35 27.070 18.472 24.584 1.00 0.00 H new ATOM 0 HD21 ASN A 35 26.138 18.698 28.395 1.00 0.00 H new ATOM 0 HD22 ASN A 35 26.583 17.258 27.472 1.00 0.00 H new ATOM 468 N ASP A 36 23.929 15.963 24.852 1.00 0.00 N ATOM 469 CA ASP A 36 22.878 15.045 25.335 1.00 0.00 C ATOM 470 C ASP A 36 22.614 15.119 26.840 1.00 0.00 C ATOM 471 O ASP A 36 21.490 14.942 27.303 1.00 0.00 O ATOM 472 CB ASP A 36 23.267 13.606 24.965 1.00 0.00 C ATOM 473 CG ASP A 36 22.072 12.648 24.949 1.00 0.00 C ATOM 474 OD1 ASP A 36 21.234 12.787 24.034 1.00 0.00 O ATOM 475 OD2 ASP A 36 22.020 11.718 25.788 1.00 0.00 O ATOM 0 H ASP A 36 24.787 15.481 24.585 1.00 0.00 H new ATOM 0 HA ASP A 36 21.953 15.357 24.850 1.00 0.00 H new ATOM 0 HB2 ASP A 36 23.740 13.604 23.983 1.00 0.00 H new ATOM 0 HB3 ASP A 36 24.008 13.242 25.676 1.00 0.00 H new ATOM 480 N GLU A 37 23.681 15.384 27.581 1.00 0.00 N ATOM 481 CA GLU A 37 23.723 15.566 29.025 1.00 0.00 C ATOM 482 C GLU A 37 23.697 17.063 29.384 1.00 0.00 C ATOM 483 O GLU A 37 23.757 17.941 28.522 1.00 0.00 O ATOM 484 CB GLU A 37 24.933 14.824 29.601 1.00 0.00 C ATOM 485 CG GLU A 37 26.242 15.384 29.058 1.00 0.00 C ATOM 486 CD GLU A 37 27.437 14.486 29.419 1.00 0.00 C ATOM 487 OE1 GLU A 37 28.036 14.675 30.508 1.00 0.00 O ATOM 488 OE2 GLU A 37 27.754 13.591 28.608 1.00 0.00 O ATOM 0 H GLU A 37 24.604 15.484 27.159 1.00 0.00 H new ATOM 0 HA GLU A 37 22.834 15.132 29.482 1.00 0.00 H new ATOM 0 HB2 GLU A 37 24.926 14.903 30.688 1.00 0.00 H new ATOM 0 HB3 GLU A 37 24.861 13.764 29.358 1.00 0.00 H new ATOM 0 HG2 GLU A 37 26.174 15.482 27.975 1.00 0.00 H new ATOM 0 HG3 GLU A 37 26.404 16.384 29.459 1.00 0.00 H new ATOM 495 N TYR A 38 23.673 17.402 30.669 1.00 0.00 N ATOM 496 CA TYR A 38 23.590 18.783 31.126 1.00 0.00 C ATOM 497 C TYR A 38 24.467 18.992 32.350 1.00 0.00 C ATOM 498 O TYR A 38 25.398 19.796 32.308 1.00 0.00 O ATOM 499 CB TYR A 38 22.147 19.125 31.448 1.00 0.00 C ATOM 500 CG TYR A 38 21.129 18.150 30.978 1.00 0.00 C ATOM 501 CD1 TYR A 38 20.769 17.083 31.806 1.00 0.00 C ATOM 502 CD2 TYR A 38 20.809 18.181 29.621 1.00 0.00 C ATOM 503 CE1 TYR A 38 20.150 15.963 31.232 1.00 0.00 C ATOM 504 CE2 TYR A 38 20.187 17.068 29.042 1.00 0.00 C ATOM 505 CZ TYR A 38 19.879 15.943 29.842 1.00 0.00 C ATOM 506 OH TYR A 38 19.458 14.800 29.248 1.00 0.00 O ATOM 0 H TYR A 38 23.711 16.721 31.427 1.00 0.00 H new ATOM 0 HA TYR A 38 23.947 19.441 30.334 1.00 0.00 H new ATOM 0 HB2 TYR A 38 22.051 19.229 32.529 1.00 0.00 H new ATOM 0 HB3 TYR A 38 21.919 20.098 31.013 1.00 0.00 H new ATOM 0 HD1 TYR A 38 20.964 17.120 32.868 1.00 0.00 H new ATOM 0 HD2 TYR A 38 21.038 19.052 29.025 1.00 0.00 H new ATOM 0 HE1 TYR A 38 19.881 15.118 31.848 1.00 0.00 H new ATOM 0 HE2 TYR A 38 19.944 17.069 27.990 1.00 0.00 H new ATOM 0 HH TYR A 38 20.023 14.608 28.471 1.00 0.00 H new ATOM 516 N ASN A 39 24.114 18.304 33.445 1.00 0.00 N ATOM 517 CA ASN A 39 24.757 18.373 34.743 1.00 0.00 C ATOM 518 C ASN A 39 24.066 17.579 35.850 1.00 0.00 C ATOM 519 O ASN A 39 22.956 17.079 35.705 1.00 0.00 O ATOM 520 CB ASN A 39 24.925 19.831 35.207 1.00 0.00 C ATOM 521 CG ASN A 39 26.367 20.128 35.548 1.00 0.00 C ATOM 522 OD1 ASN A 39 26.893 19.702 36.558 1.00 0.00 O ATOM 523 ND2 ASN A 39 27.044 20.829 34.684 1.00 0.00 N ATOM 0 H ASN A 39 23.329 17.653 33.437 1.00 0.00 H new ATOM 0 HA ASN A 39 25.728 17.904 34.581 1.00 0.00 H new ATOM 0 HB2 ASN A 39 24.586 20.507 34.422 1.00 0.00 H new ATOM 0 HB3 ASN A 39 24.296 20.014 36.079 1.00 0.00 H new ATOM 0 HD21 ASN A 39 28.031 21.028 34.850 1.00 0.00 H new ATOM 0 HD22 ASN A 39 26.588 21.179 33.842 1.00 0.00 H new ATOM 530 N ILE A 40 24.755 17.582 36.989 1.00 0.00 N ATOM 531 CA ILE A 40 24.447 17.020 38.288 1.00 0.00 C ATOM 532 C ILE A 40 23.036 17.343 38.784 1.00 0.00 C ATOM 533 O ILE A 40 22.304 16.525 39.330 1.00 0.00 O ATOM 534 CB ILE A 40 25.505 17.644 39.236 1.00 0.00 C ATOM 535 CG1 ILE A 40 25.449 17.154 40.677 1.00 0.00 C ATOM 536 CG2 ILE A 40 25.369 19.164 39.329 1.00 0.00 C ATOM 537 CD1 ILE A 40 25.504 15.634 40.680 1.00 0.00 C ATOM 0 H ILE A 40 25.664 18.043 37.017 1.00 0.00 H new ATOM 0 HA ILE A 40 24.477 15.931 38.246 1.00 0.00 H new ATOM 0 HB ILE A 40 26.442 17.330 38.776 1.00 0.00 H new ATOM 0 HG12 ILE A 40 26.283 17.563 41.247 1.00 0.00 H new ATOM 0 HG13 ILE A 40 24.534 17.500 41.158 1.00 0.00 H new ATOM 0 HG21 ILE A 40 26.130 19.557 40.003 1.00 0.00 H new ATOM 0 HG22 ILE A 40 25.500 19.602 38.340 1.00 0.00 H new ATOM 0 HG23 ILE A 40 24.380 19.418 39.710 1.00 0.00 H new ATOM 0 HD11 ILE A 40 25.465 15.271 41.707 1.00 0.00 H new ATOM 0 HD12 ILE A 40 24.655 15.238 40.122 1.00 0.00 H new ATOM 0 HD13 ILE A 40 26.432 15.303 40.213 1.00 0.00 H new ATOM 549 N ALA A 41 22.706 18.602 38.549 1.00 0.00 N ATOM 550 CA ALA A 41 21.518 19.343 38.894 1.00 0.00 C ATOM 551 C ALA A 41 21.084 20.315 37.794 1.00 0.00 C ATOM 552 O ALA A 41 19.918 20.446 37.438 1.00 0.00 O ATOM 553 CB ALA A 41 21.915 20.191 40.114 1.00 0.00 C ATOM 0 H ALA A 41 23.358 19.202 38.043 1.00 0.00 H new ATOM 0 HA ALA A 41 20.694 18.649 39.064 1.00 0.00 H new ATOM 0 HB1 ALA A 41 21.061 20.786 40.437 1.00 0.00 H new ATOM 0 HB2 ALA A 41 22.229 19.535 40.926 1.00 0.00 H new ATOM 0 HB3 ALA A 41 22.737 20.854 39.844 1.00 0.00 H new ATOM 559 N TYR A 42 22.098 21.032 37.318 1.00 0.00 N ATOM 560 CA TYR A 42 22.108 22.081 36.330 1.00 0.00 C ATOM 561 C TYR A 42 21.935 21.623 34.887 1.00 0.00 C ATOM 562 O TYR A 42 21.701 20.457 34.593 1.00 0.00 O ATOM 563 CB TYR A 42 23.467 22.750 36.392 1.00 0.00 C ATOM 564 CG TYR A 42 24.233 22.930 37.648 1.00 0.00 C ATOM 565 CD1 TYR A 42 23.589 22.952 38.874 1.00 0.00 C ATOM 566 CD2 TYR A 42 25.571 23.324 37.536 1.00 0.00 C ATOM 567 CE1 TYR A 42 24.291 23.318 40.010 1.00 0.00 C ATOM 568 CE2 TYR A 42 26.289 23.688 38.681 1.00 0.00 C ATOM 569 CZ TYR A 42 25.659 23.667 39.949 1.00 0.00 C ATOM 570 OH TYR A 42 26.304 24.061 41.077 1.00 0.00 O ATOM 0 H TYR A 42 23.042 20.862 37.665 1.00 0.00 H new ATOM 0 HA TYR A 42 21.260 22.722 36.571 1.00 0.00 H new ATOM 0 HB2 TYR A 42 24.114 22.193 35.715 1.00 0.00 H new ATOM 0 HB3 TYR A 42 23.339 23.745 35.965 1.00 0.00 H new ATOM 0 HD1 TYR A 42 22.545 22.685 38.944 1.00 0.00 H new ATOM 0 HD2 TYR A 42 26.049 23.347 36.568 1.00 0.00 H new ATOM 0 HE1 TYR A 42 23.782 23.337 40.963 1.00 0.00 H new ATOM 0 HE2 TYR A 42 27.324 23.985 38.597 1.00 0.00 H new ATOM 0 HH TYR A 42 27.239 24.265 40.865 1.00 0.00 H new ATOM 580 N GLU A 43 22.173 22.569 33.981 1.00 0.00 N ATOM 581 CA GLU A 43 22.124 22.337 32.549 1.00 0.00 C ATOM 582 C GLU A 43 23.098 23.192 31.741 1.00 0.00 C ATOM 583 O GLU A 43 23.090 24.421 31.756 1.00 0.00 O ATOM 584 CB GLU A 43 20.758 22.611 31.946 1.00 0.00 C ATOM 585 CG GLU A 43 19.644 21.563 31.801 1.00 0.00 C ATOM 586 CD GLU A 43 18.405 22.273 31.228 1.00 0.00 C ATOM 587 OE1 GLU A 43 18.578 22.861 30.132 1.00 0.00 O ATOM 588 OE2 GLU A 43 17.321 22.260 31.845 1.00 0.00 O ATOM 0 H GLU A 43 22.408 23.530 34.230 1.00 0.00 H new ATOM 0 HA GLU A 43 22.391 21.283 32.478 1.00 0.00 H new ATOM 0 HB2 GLU A 43 20.330 23.428 32.527 1.00 0.00 H new ATOM 0 HB3 GLU A 43 20.943 22.996 30.943 1.00 0.00 H new ATOM 0 HG2 GLU A 43 19.962 20.756 31.141 1.00 0.00 H new ATOM 0 HG3 GLU A 43 19.414 21.113 32.767 1.00 0.00 H new ATOM 595 N CYS A 44 23.884 22.495 30.945 1.00 0.00 N ATOM 596 CA CYS A 44 24.853 23.078 30.037 1.00 0.00 C ATOM 597 C CYS A 44 24.155 23.459 28.716 1.00 0.00 C ATOM 598 O CYS A 44 23.362 22.683 28.164 1.00 0.00 O ATOM 599 CB CYS A 44 25.971 22.056 29.817 1.00 0.00 C ATOM 600 SG CYS A 44 27.582 22.770 29.453 1.00 0.00 S ATOM 0 H CYS A 44 23.866 21.476 30.911 1.00 0.00 H new ATOM 0 HA CYS A 44 25.285 23.989 30.452 1.00 0.00 H new ATOM 0 HB2 CYS A 44 26.057 21.435 30.708 1.00 0.00 H new ATOM 0 HB3 CYS A 44 25.687 21.398 28.996 1.00 0.00 H new ATOM 605 N CYS A 45 24.398 24.673 28.236 1.00 0.00 N ATOM 606 CA CYS A 45 23.887 25.217 26.979 1.00 0.00 C ATOM 607 C CYS A 45 24.969 26.094 26.355 1.00 0.00 C ATOM 608 O CYS A 45 25.992 26.413 26.960 1.00 0.00 O ATOM 609 CB CYS A 45 22.595 26.022 27.165 1.00 0.00 C ATOM 610 SG CYS A 45 21.188 25.150 27.905 1.00 0.00 S ATOM 0 H CYS A 45 24.986 25.340 28.736 1.00 0.00 H new ATOM 0 HA CYS A 45 23.639 24.383 26.323 1.00 0.00 H new ATOM 0 HB2 CYS A 45 22.821 26.889 27.785 1.00 0.00 H new ATOM 0 HB3 CYS A 45 22.286 26.399 26.190 1.00 0.00 H new ATOM 615 N LYS A 46 24.719 26.503 25.116 1.00 0.00 N ATOM 616 CA LYS A 46 25.608 27.375 24.347 1.00 0.00 C ATOM 617 C LYS A 46 24.856 28.484 23.607 1.00 0.00 C ATOM 618 O LYS A 46 23.627 28.406 23.501 1.00 0.00 O ATOM 619 CB LYS A 46 26.585 26.511 23.542 1.00 0.00 C ATOM 620 CG LYS A 46 26.289 26.357 22.076 1.00 0.00 C ATOM 621 CD LYS A 46 24.919 25.754 21.901 1.00 0.00 C ATOM 622 CE LYS A 46 23.981 26.704 21.202 1.00 0.00 C ATOM 623 NZ LYS A 46 22.638 26.559 21.809 1.00 0.00 N ATOM 0 H LYS A 46 23.878 26.234 24.606 1.00 0.00 H new ATOM 0 HA LYS A 46 26.239 27.970 25.008 1.00 0.00 H new ATOM 0 HB2 LYS A 46 27.583 26.936 23.646 1.00 0.00 H new ATOM 0 HB3 LYS A 46 26.613 25.518 23.991 1.00 0.00 H new ATOM 0 HG2 LYS A 46 26.337 27.327 21.580 1.00 0.00 H new ATOM 0 HG3 LYS A 46 27.040 25.722 21.607 1.00 0.00 H new ATOM 0 HD2 LYS A 46 24.998 24.831 21.327 1.00 0.00 H new ATOM 0 HD3 LYS A 46 24.510 25.489 22.876 1.00 0.00 H new ATOM 0 HE2 LYS A 46 24.335 27.730 21.302 1.00 0.00 H new ATOM 0 HE3 LYS A 46 23.942 26.483 20.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 21.911 26.667 21.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 22.553 25.618 22.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 22.505 27.290 22.537 1.00 0.00 H new ATOM 637 N GLN A 47 25.601 29.454 23.098 1.00 0.00 N ATOM 638 CA GLN A 47 25.188 30.617 22.296 1.00 0.00 C ATOM 639 C GLN A 47 26.370 31.266 21.556 1.00 0.00 C ATOM 640 O GLN A 47 26.210 32.378 21.005 1.00 0.00 O ATOM 641 CB GLN A 47 24.458 31.617 23.210 1.00 0.00 C ATOM 642 CG GLN A 47 23.022 31.789 22.749 1.00 0.00 C ATOM 643 CD GLN A 47 22.326 32.998 23.343 1.00 0.00 C ATOM 644 OE1 GLN A 47 22.926 33.962 23.796 1.00 0.00 O ATOM 645 NE2 GLN A 47 21.019 32.999 23.347 1.00 0.00 N ATOM 0 H GLN A 47 26.610 29.455 23.246 1.00 0.00 H new ATOM 0 HA GLN A 47 24.505 30.283 21.515 1.00 0.00 H new ATOM 0 HB2 GLN A 47 24.478 31.262 24.240 1.00 0.00 H new ATOM 0 HB3 GLN A 47 24.971 32.578 23.194 1.00 0.00 H new ATOM 0 HG2 GLN A 47 23.007 31.871 21.662 1.00 0.00 H new ATOM 0 HG3 GLN A 47 22.458 30.893 23.009 1.00 0.00 H new ATOM 0 HE21 GLN A 47 20.507 32.200 22.972 1.00 0.00 H new ATOM 0 HE22 GLN A 47 20.511 33.798 23.725 1.00 0.00 H new