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 -27:sc= 0.138 USER MOD Single : A 21 THR OG1 : rot 122:sc= 0.504 USER MOD Single : A 26 SER OG : rot 72:sc= 1.26 USER MOD Single : A 29 SER OG : rot 180:sc= 0.129 USER MOD Single : A 32 HIS : no HD1:sc= -0.821 X(o=-0.82,f=-0.38) USER MOD Single : A 33 LYS NZ :NH3+ -143:sc= -0.0728 (180deg=-2.95!) USER MOD Single : A 35 ASN : amide:sc= -1.12 K(o=-1.1,f=-2.2!) USER MOD Single : A 38 TYR OH : rot 44:sc= 1.02 USER MOD Single : A 39 ASN : amide:sc= 0.216 K(o=0.22,f=-7.7!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -115:sc= -0.0836 (180deg=-0.974) USER MOD Single : A 47 GLN : amide:sc= -1.22 K(o=-1.2,f=-2) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 30.774 26.303 31.034 1.00 0.00 N ATOM 40 CA CYS A 4 30.518 24.906 30.688 1.00 0.00 C ATOM 41 C CYS A 4 30.442 24.638 29.187 1.00 0.00 C ATOM 42 O CYS A 4 29.730 25.317 28.455 1.00 0.00 O ATOM 43 CB CYS A 4 29.263 24.429 31.384 1.00 0.00 C ATOM 44 SG CYS A 4 28.940 22.662 31.037 1.00 0.00 S ATOM 0 HA CYS A 4 31.380 24.338 31.038 1.00 0.00 H new ATOM 0 HB2 CYS A 4 29.362 24.578 32.459 1.00 0.00 H new ATOM 0 HB3 CYS A 4 28.413 25.027 31.056 1.00 0.00 H new ATOM 49 N ARG A 5 31.212 23.641 28.742 1.00 0.00 N ATOM 50 CA ARG A 5 31.337 23.252 27.346 1.00 0.00 C ATOM 51 C ARG A 5 30.170 22.415 26.832 1.00 0.00 C ATOM 52 O ARG A 5 29.260 22.038 27.563 1.00 0.00 O ATOM 53 CB ARG A 5 32.724 22.695 27.042 1.00 0.00 C ATOM 54 CG ARG A 5 33.187 21.553 27.908 1.00 0.00 C ATOM 55 CD ARG A 5 34.645 21.265 27.555 1.00 0.00 C ATOM 56 NE ARG A 5 35.568 21.741 28.576 1.00 0.00 N ATOM 57 CZ ARG A 5 36.346 21.019 29.352 1.00 0.00 C ATOM 58 NH1 ARG A 5 36.325 19.719 29.423 1.00 0.00 N ATOM 59 NH2 ARG A 5 37.178 21.694 30.073 1.00 0.00 N ATOM 0 H ARG A 5 31.780 23.069 29.367 1.00 0.00 H new ATOM 0 HA ARG A 5 31.255 24.161 26.750 1.00 0.00 H new ATOM 0 HB2 ARG A 5 32.741 22.366 26.003 1.00 0.00 H new ATOM 0 HB3 ARG A 5 33.446 23.507 27.131 1.00 0.00 H new ATOM 0 HG2 ARG A 5 33.092 21.810 28.963 1.00 0.00 H new ATOM 0 HG3 ARG A 5 32.571 20.670 27.739 1.00 0.00 H new ATOM 0 HD2 ARG A 5 34.778 20.192 27.421 1.00 0.00 H new ATOM 0 HD3 ARG A 5 34.886 21.738 26.603 1.00 0.00 H new ATOM 0 HE ARG A 5 35.617 22.752 28.704 1.00 0.00 H new ATOM 0 HH11 ARG A 5 35.670 19.187 28.849 1.00 0.00 H new ATOM 0 HH12 ARG A 5 36.963 19.232 30.052 1.00 0.00 H new ATOM 0 HH21 ARG A 5 37.196 22.712 30.013 1.00 0.00 H new ATOM 0 HH22 ARG A 5 37.817 21.209 30.703 1.00 0.00 H new ATOM 73 N CYS A 6 30.238 22.178 25.533 1.00 0.00 N ATOM 74 CA CYS A 6 29.267 21.466 24.715 1.00 0.00 C ATOM 75 C CYS A 6 29.822 20.118 24.208 1.00 0.00 C ATOM 76 O CYS A 6 30.984 19.797 24.442 1.00 0.00 O ATOM 77 CB CYS A 6 28.841 22.476 23.641 1.00 0.00 C ATOM 78 SG CYS A 6 28.161 23.968 24.414 1.00 0.00 S ATOM 0 H CYS A 6 31.032 22.502 24.980 1.00 0.00 H new ATOM 0 HA CYS A 6 28.383 21.143 25.265 1.00 0.00 H new ATOM 0 HB2 CYS A 6 29.697 22.738 23.019 1.00 0.00 H new ATOM 0 HB3 CYS A 6 28.096 22.026 22.985 1.00 0.00 H new ATOM 218 N LEU A 18 35.507 27.321 27.366 1.00 0.00 N ATOM 219 CA LEU A 18 34.194 27.430 27.999 1.00 0.00 C ATOM 220 C LEU A 18 33.393 28.692 27.613 1.00 0.00 C ATOM 221 O LEU A 18 33.024 29.517 28.446 1.00 0.00 O ATOM 222 CB LEU A 18 34.334 27.163 29.494 1.00 0.00 C ATOM 223 CG LEU A 18 34.909 25.772 29.760 1.00 0.00 C ATOM 224 CD1 LEU A 18 35.362 25.743 31.186 1.00 0.00 C ATOM 225 CD2 LEU A 18 33.812 24.749 29.581 1.00 0.00 C ATOM 0 HA LEU A 18 33.548 26.652 27.592 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.981 27.918 29.941 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.360 27.254 29.974 1.00 0.00 H new ATOM 0 HG LEU A 18 35.732 25.552 29.080 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.780 24.763 31.415 1.00 0.00 H new ATOM 0 HD12 LEU A 18 36.123 26.508 31.342 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.513 25.938 31.841 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.210 23.752 29.768 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.004 24.955 30.283 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.429 24.801 28.562 1.00 0.00 H new ATOM 237 N SER A 19 33.107 28.816 26.313 1.00 0.00 N ATOM 238 CA SER A 19 32.307 29.888 25.699 1.00 0.00 C ATOM 239 C SER A 19 30.818 29.611 25.930 1.00 0.00 C ATOM 240 O SER A 19 29.985 30.474 25.648 1.00 0.00 O ATOM 241 CB SER A 19 32.614 29.992 24.189 1.00 0.00 C ATOM 242 OG SER A 19 32.071 31.184 23.656 1.00 0.00 O ATOM 0 H SER A 19 33.441 28.141 25.625 1.00 0.00 H new ATOM 0 HA SER A 19 32.567 30.840 26.162 1.00 0.00 H new ATOM 0 HB2 SER A 19 33.692 29.972 24.028 1.00 0.00 H new ATOM 0 HB3 SER A 19 32.198 29.130 23.667 1.00 0.00 H new ATOM 0 HG SER A 19 31.297 31.458 24.190 1.00 0.00 H new ATOM 248 N GLY A 20 30.497 28.377 26.361 1.00 0.00 N ATOM 249 CA GLY A 20 29.193 27.842 26.720 1.00 0.00 C ATOM 250 C GLY A 20 29.002 28.102 28.222 1.00 0.00 C ATOM 251 O GLY A 20 29.972 28.352 28.951 1.00 0.00 O ATOM 0 H GLY A 20 31.223 27.670 26.474 1.00 0.00 H new ATOM 0 HA2 GLY A 20 28.405 28.324 26.141 1.00 0.00 H new ATOM 0 HA3 GLY A 20 29.140 26.775 26.503 1.00 0.00 H new ATOM 255 N THR A 21 27.781 27.949 28.728 1.00 0.00 N ATOM 256 CA THR A 21 27.506 28.228 30.133 1.00 0.00 C ATOM 257 C THR A 21 26.457 27.313 30.733 1.00 0.00 C ATOM 258 O THR A 21 25.527 26.892 30.041 1.00 0.00 O ATOM 259 CB THR A 21 26.908 29.661 30.181 1.00 0.00 C ATOM 260 OG1 THR A 21 27.742 30.584 29.523 1.00 0.00 O ATOM 261 CG2 THR A 21 26.699 30.293 31.543 1.00 0.00 C ATOM 0 H THR A 21 26.973 27.636 28.190 1.00 0.00 H new ATOM 0 HA THR A 21 28.432 28.095 30.692 1.00 0.00 H new ATOM 0 HB THR A 21 25.937 29.487 29.718 1.00 0.00 H new ATOM 0 HG1 THR A 21 27.241 31.023 28.804 1.00 0.00 H new ATOM 0 HG21 THR A 21 26.276 31.290 31.420 1.00 0.00 H new ATOM 0 HG22 THR A 21 26.015 29.678 32.128 1.00 0.00 H new ATOM 0 HG23 THR A 21 27.655 30.365 32.061 1.00 0.00 H new ATOM 269 N VAL A 22 26.627 26.993 32.016 1.00 0.00 N ATOM 270 CA VAL A 22 25.715 26.200 32.802 1.00 0.00 C ATOM 271 C VAL A 22 24.894 27.160 33.635 1.00 0.00 C ATOM 272 O VAL A 22 25.344 28.175 34.173 1.00 0.00 O ATOM 273 CB VAL A 22 26.298 25.053 33.578 1.00 0.00 C ATOM 274 CG1 VAL A 22 27.451 25.402 34.428 1.00 0.00 C ATOM 275 CG2 VAL A 22 25.205 24.404 34.423 1.00 0.00 C ATOM 0 H VAL A 22 27.442 27.298 32.547 1.00 0.00 H new ATOM 0 HA VAL A 22 25.082 25.643 32.111 1.00 0.00 H new ATOM 0 HB VAL A 22 26.688 24.357 32.835 1.00 0.00 H new ATOM 0 HG11 VAL A 22 27.803 24.511 34.948 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.254 25.800 33.807 1.00 0.00 H new ATOM 0 HG13 VAL A 22 27.151 26.153 35.158 1.00 0.00 H new ATOM 0 HG21 VAL A 22 25.627 23.572 34.986 1.00 0.00 H new ATOM 0 HG22 VAL A 22 24.795 25.140 35.115 1.00 0.00 H new ATOM 0 HG23 VAL A 22 24.412 24.036 33.772 1.00 0.00 H new ATOM 285 N TRP A 23 23.638 26.803 33.611 1.00 0.00 N ATOM 286 CA TRP A 23 22.480 27.417 34.200 1.00 0.00 C ATOM 287 C TRP A 23 21.864 26.287 34.960 1.00 0.00 C ATOM 288 O TRP A 23 21.529 25.230 34.417 1.00 0.00 O ATOM 289 CB TRP A 23 21.527 27.929 33.117 1.00 0.00 C ATOM 290 CG TRP A 23 22.194 28.561 31.948 1.00 0.00 C ATOM 291 CD1 TRP A 23 22.621 27.887 30.859 1.00 0.00 C ATOM 292 CD2 TRP A 23 22.586 29.948 31.763 1.00 0.00 C ATOM 293 NE1 TRP A 23 23.270 28.761 30.013 1.00 0.00 N ATOM 294 CE2 TRP A 23 23.236 30.045 30.507 1.00 0.00 C ATOM 295 CE3 TRP A 23 22.471 31.136 32.516 1.00 0.00 C ATOM 296 CZ2 TRP A 23 23.707 31.258 30.016 1.00 0.00 C ATOM 297 CZ3 TRP A 23 22.899 32.381 32.004 1.00 0.00 C ATOM 298 CH2 TRP A 23 23.503 32.442 30.736 1.00 0.00 C ATOM 0 H TRP A 23 23.369 25.958 33.108 1.00 0.00 H new ATOM 0 HA TRP A 23 22.713 28.282 34.821 1.00 0.00 H new ATOM 0 HB2 TRP A 23 20.919 27.096 32.764 1.00 0.00 H new ATOM 0 HB3 TRP A 23 20.846 28.653 33.565 1.00 0.00 H new ATOM 0 HD1 TRP A 23 22.477 26.832 30.679 1.00 0.00 H new ATOM 0 HE1 TRP A 23 23.717 28.491 29.136 1.00 0.00 H new ATOM 0 HE3 TRP A 23 22.045 31.092 33.508 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 24.233 31.287 29.073 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 22.763 33.282 32.584 1.00 0.00 H new ATOM 0 HH2 TRP A 23 23.807 33.392 30.321 1.00 0.00 H new ATOM 309 N VAL A 24 21.900 26.457 36.258 1.00 0.00 N ATOM 310 CA VAL A 24 21.393 25.414 37.101 1.00 0.00 C ATOM 311 C VAL A 24 19.896 25.527 37.141 1.00 0.00 C ATOM 312 O VAL A 24 19.322 26.555 36.783 1.00 0.00 O ATOM 313 CB VAL A 24 22.075 25.384 38.446 1.00 0.00 C ATOM 314 CG1 VAL A 24 23.586 25.606 38.189 1.00 0.00 C ATOM 315 CG2 VAL A 24 21.337 26.255 39.467 1.00 0.00 C ATOM 0 H VAL A 24 22.263 27.280 36.738 1.00 0.00 H new ATOM 0 HA VAL A 24 21.632 24.434 36.688 1.00 0.00 H new ATOM 0 HB VAL A 24 22.020 24.424 38.959 1.00 0.00 H new ATOM 0 HG11 VAL A 24 24.122 25.592 39.138 1.00 0.00 H new ATOM 0 HG12 VAL A 24 23.966 24.812 37.546 1.00 0.00 H new ATOM 0 HG13 VAL A 24 23.735 26.570 37.702 1.00 0.00 H new ATOM 0 HG21 VAL A 24 21.855 26.211 40.425 1.00 0.00 H new ATOM 0 HG22 VAL A 24 21.312 27.286 39.115 1.00 0.00 H new ATOM 0 HG23 VAL A 24 20.318 25.889 39.588 1.00 0.00 H new ATOM 325 N GLY A 25 19.256 24.467 37.593 1.00 0.00 N ATOM 326 CA GLY A 25 17.800 24.480 37.608 1.00 0.00 C ATOM 327 C GLY A 25 17.289 24.132 36.186 1.00 0.00 C ATOM 328 O GLY A 25 16.586 23.140 36.031 1.00 0.00 O ATOM 0 H GLY A 25 19.696 23.616 37.943 1.00 0.00 H new ATOM 0 HA2 GLY A 25 17.422 23.759 38.333 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.433 25.460 37.913 1.00 0.00 H new ATOM 332 N SER A 26 17.706 24.908 35.162 1.00 0.00 N ATOM 333 CA SER A 26 17.467 24.832 33.698 1.00 0.00 C ATOM 334 C SER A 26 18.116 26.018 32.934 1.00 0.00 C ATOM 335 O SER A 26 18.614 26.946 33.571 1.00 0.00 O ATOM 336 CB SER A 26 15.985 24.697 33.350 1.00 0.00 C ATOM 337 OG SER A 26 15.852 24.273 32.006 1.00 0.00 O ATOM 0 H SER A 26 18.299 25.712 35.369 1.00 0.00 H new ATOM 0 HA SER A 26 17.959 23.918 33.364 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.508 23.980 34.018 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.479 25.652 33.493 1.00 0.00 H new ATOM 0 HG SER A 26 16.127 23.335 31.930 1.00 0.00 H new ATOM 343 N CYS A 27 18.158 25.978 31.590 1.00 0.00 N ATOM 344 CA CYS A 27 18.754 26.949 30.633 1.00 0.00 C ATOM 345 C CYS A 27 18.257 28.408 30.717 1.00 0.00 C ATOM 346 O CYS A 27 17.308 28.763 31.419 1.00 0.00 O ATOM 347 CB CYS A 27 18.500 26.408 29.207 1.00 0.00 C ATOM 348 SG CYS A 27 19.617 26.890 27.860 1.00 0.00 S ATOM 0 H CYS A 27 17.738 25.194 31.092 1.00 0.00 H new ATOM 0 HA CYS A 27 19.809 27.017 30.900 1.00 0.00 H new ATOM 0 HB2 CYS A 27 18.507 25.320 29.264 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.492 26.706 28.919 1.00 0.00 H new ATOM 353 N ALA A 28 18.933 29.253 29.941 1.00 0.00 N ATOM 354 CA ALA A 28 18.667 30.665 29.768 1.00 0.00 C ATOM 355 C ALA A 28 17.716 30.899 28.578 1.00 0.00 C ATOM 356 O ALA A 28 17.857 30.311 27.507 1.00 0.00 O ATOM 357 CB ALA A 28 20.017 31.339 29.593 1.00 0.00 C ATOM 0 H ALA A 28 19.730 28.942 29.385 1.00 0.00 H new ATOM 0 HA ALA A 28 18.155 31.092 30.631 1.00 0.00 H new ATOM 0 HB1 ALA A 28 19.874 32.411 29.458 1.00 0.00 H new ATOM 0 HB2 ALA A 28 20.629 31.163 30.478 1.00 0.00 H new ATOM 0 HB3 ALA A 28 20.519 30.927 28.717 1.00 0.00 H new ATOM 363 N SER A 29 16.797 31.849 28.750 1.00 0.00 N ATOM 364 CA SER A 29 15.688 32.329 27.891 1.00 0.00 C ATOM 365 C SER A 29 15.899 32.564 26.388 1.00 0.00 C ATOM 366 O SER A 29 14.927 32.728 25.650 1.00 0.00 O ATOM 367 CB SER A 29 15.170 33.634 28.502 1.00 0.00 C ATOM 368 OG SER A 29 15.099 33.502 29.916 1.00 0.00 O ATOM 0 H SER A 29 16.807 32.383 29.619 1.00 0.00 H new ATOM 0 HA SER A 29 15.006 31.479 27.891 1.00 0.00 H new ATOM 0 HB2 SER A 29 15.830 34.459 28.236 1.00 0.00 H new ATOM 0 HB3 SER A 29 14.185 33.871 28.099 1.00 0.00 H new ATOM 0 HG SER A 29 14.769 34.338 30.306 1.00 0.00 H new ATOM 374 N GLY A 30 17.141 32.585 25.910 1.00 0.00 N ATOM 375 CA GLY A 30 17.500 32.773 24.492 1.00 0.00 C ATOM 376 C GLY A 30 18.519 31.770 23.955 1.00 0.00 C ATOM 377 O GLY A 30 18.994 31.922 22.832 1.00 0.00 O ATOM 0 H GLY A 30 17.956 32.469 26.512 1.00 0.00 H new ATOM 0 HA2 GLY A 30 16.594 32.708 23.890 1.00 0.00 H new ATOM 0 HA3 GLY A 30 17.897 33.780 24.362 1.00 0.00 H new ATOM 381 N TRP A 31 18.930 30.809 24.782 1.00 0.00 N ATOM 382 CA TRP A 31 19.937 29.805 24.448 1.00 0.00 C ATOM 383 C TRP A 31 19.286 28.442 24.180 1.00 0.00 C ATOM 384 O TRP A 31 18.077 28.278 24.315 1.00 0.00 O ATOM 385 CB TRP A 31 20.932 29.642 25.594 1.00 0.00 C ATOM 386 CG TRP A 31 21.658 30.833 26.149 1.00 0.00 C ATOM 387 CD1 TRP A 31 21.185 32.074 26.416 1.00 0.00 C ATOM 388 CD2 TRP A 31 23.061 30.886 26.511 1.00 0.00 C ATOM 389 NE1 TRP A 31 22.215 32.890 26.838 1.00 0.00 N ATOM 390 CE2 TRP A 31 23.410 32.217 26.843 1.00 0.00 C ATOM 391 CE3 TRP A 31 24.096 29.941 26.523 1.00 0.00 C ATOM 392 CZ2 TRP A 31 24.735 32.602 27.070 1.00 0.00 C ATOM 393 CZ3 TRP A 31 25.410 30.285 26.867 1.00 0.00 C ATOM 394 CH2 TRP A 31 25.745 31.623 27.110 1.00 0.00 C ATOM 0 H TRP A 31 18.561 30.706 25.727 1.00 0.00 H new ATOM 0 HA TRP A 31 20.452 30.148 23.551 1.00 0.00 H new ATOM 0 HB2 TRP A 31 20.396 29.178 26.422 1.00 0.00 H new ATOM 0 HB3 TRP A 31 21.688 28.929 25.264 1.00 0.00 H new ATOM 0 HD1 TRP A 31 20.154 32.380 26.314 1.00 0.00 H new ATOM 0 HE1 TRP A 31 22.102 33.866 27.111 1.00 0.00 H new ATOM 0 HE3 TRP A 31 23.874 28.917 26.259 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 24.982 33.644 27.214 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 26.166 29.517 26.945 1.00 0.00 H new ATOM 0 HH2 TRP A 31 26.766 31.900 27.326 1.00 0.00 H new ATOM 405 N HIS A 32 20.094 27.439 23.811 1.00 0.00 N ATOM 406 CA HIS A 32 19.583 26.073 23.579 1.00 0.00 C ATOM 407 C HIS A 32 20.657 25.029 23.891 1.00 0.00 C ATOM 408 O HIS A 32 21.832 25.381 24.077 1.00 0.00 O ATOM 409 CB HIS A 32 19.070 25.868 22.137 1.00 0.00 C ATOM 410 CG HIS A 32 18.243 26.984 21.554 1.00 0.00 C ATOM 411 ND1 HIS A 32 16.872 27.022 21.414 1.00 0.00 N ATOM 412 CD2 HIS A 32 18.745 28.148 21.045 1.00 0.00 C ATOM 413 CE1 HIS A 32 16.560 28.190 20.826 1.00 0.00 C ATOM 414 NE2 HIS A 32 17.670 28.905 20.581 1.00 0.00 N ATOM 0 H HIS A 32 21.098 27.542 23.666 1.00 0.00 H new ATOM 0 HA HIS A 32 18.738 25.943 24.255 1.00 0.00 H new ATOM 0 HB2 HIS A 32 19.931 25.706 21.488 1.00 0.00 H new ATOM 0 HB3 HIS A 32 18.476 24.954 22.113 1.00 0.00 H new ATOM 0 HD2 HIS A 32 19.787 28.431 21.009 1.00 0.00 H new ATOM 0 HE1 HIS A 32 15.557 28.509 20.584 1.00 0.00 H new ATOM 0 HE2 HIS A 32 17.717 29.824 20.141 1.00 0.00 H new ATOM 422 N LYS A 33 20.255 23.756 23.929 1.00 0.00 N ATOM 423 CA LYS A 33 21.129 22.607 24.211 1.00 0.00 C ATOM 424 C LYS A 33 22.197 22.393 23.165 1.00 0.00 C ATOM 425 O LYS A 33 21.899 22.154 21.998 1.00 0.00 O ATOM 426 CB LYS A 33 20.346 21.285 24.342 1.00 0.00 C ATOM 427 CG LYS A 33 20.365 20.876 25.809 1.00 0.00 C ATOM 428 CD LYS A 33 19.451 21.865 26.528 1.00 0.00 C ATOM 429 CE LYS A 33 19.567 21.476 27.974 1.00 0.00 C ATOM 430 NZ LYS A 33 20.614 22.265 28.650 1.00 0.00 N ATOM 0 H LYS A 33 19.286 23.485 23.760 1.00 0.00 H new ATOM 0 HA LYS A 33 21.598 22.866 25.160 1.00 0.00 H new ATOM 0 HB2 LYS A 33 19.321 21.412 23.994 1.00 0.00 H new ATOM 0 HB3 LYS A 33 20.799 20.510 23.723 1.00 0.00 H new ATOM 0 HG2 LYS A 33 20.010 19.853 25.934 1.00 0.00 H new ATOM 0 HG3 LYS A 33 21.377 20.914 26.213 1.00 0.00 H new ATOM 0 HD2 LYS A 33 19.769 22.895 26.364 1.00 0.00 H new ATOM 0 HD3 LYS A 33 18.423 21.789 26.175 1.00 0.00 H new ATOM 0 HE2 LYS A 33 18.611 21.630 28.474 1.00 0.00 H new ATOM 0 HE3 LYS A 33 19.800 20.414 28.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 21.113 21.664 29.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 21.291 22.620 27.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 20.178 23.068 29.146 1.00 0.00 H new ATOM 444 N CYS A 34 23.435 22.498 23.609 1.00 0.00 N ATOM 445 CA CYS A 34 24.595 22.262 22.778 1.00 0.00 C ATOM 446 C CYS A 34 25.098 20.811 22.947 1.00 0.00 C ATOM 447 O CYS A 34 26.159 20.457 22.432 1.00 0.00 O ATOM 448 CB CYS A 34 25.628 23.301 23.154 1.00 0.00 C ATOM 449 SG CYS A 34 26.295 23.293 24.836 1.00 0.00 S ATOM 0 H CYS A 34 23.664 22.753 24.570 1.00 0.00 H new ATOM 0 HA CYS A 34 24.360 22.363 21.718 1.00 0.00 H new ATOM 0 HB2 CYS A 34 26.467 23.198 22.465 1.00 0.00 H new ATOM 0 HB3 CYS A 34 25.189 24.283 22.977 1.00 0.00 H new ATOM 454 N ASN A 35 24.345 19.972 23.677 1.00 0.00 N ATOM 455 CA ASN A 35 24.671 18.576 23.925 1.00 0.00 C ATOM 456 C ASN A 35 23.421 17.769 24.331 1.00 0.00 C ATOM 457 O ASN A 35 22.383 18.358 24.631 1.00 0.00 O ATOM 458 CB ASN A 35 25.780 18.508 24.990 1.00 0.00 C ATOM 459 CG ASN A 35 25.434 19.171 26.314 1.00 0.00 C ATOM 460 OD1 ASN A 35 24.800 20.211 26.428 1.00 0.00 O ATOM 461 ND2 ASN A 35 25.822 18.547 27.385 1.00 0.00 N ATOM 0 H ASN A 35 23.472 20.263 24.118 1.00 0.00 H new ATOM 0 HA ASN A 35 25.038 18.117 23.007 1.00 0.00 H new ATOM 0 HB2 ASN A 35 26.022 17.462 25.176 1.00 0.00 H new ATOM 0 HB3 ASN A 35 26.679 18.977 24.589 1.00 0.00 H new ATOM 0 HD21 ASN A 35 25.597 18.925 28.305 1.00 0.00 H new ATOM 0 HD22 ASN A 35 26.351 17.679 27.306 1.00 0.00 H new ATOM 468 N ASP A 36 23.521 16.432 24.331 1.00 0.00 N ATOM 469 CA ASP A 36 22.406 15.520 24.675 1.00 0.00 C ATOM 470 C ASP A 36 22.151 15.433 26.185 1.00 0.00 C ATOM 471 O ASP A 36 21.025 15.243 26.650 1.00 0.00 O ATOM 472 CB ASP A 36 22.668 14.128 24.082 1.00 0.00 C ATOM 473 CG ASP A 36 21.407 13.314 23.735 1.00 0.00 C ATOM 474 OD1 ASP A 36 20.269 13.835 23.795 1.00 0.00 O ATOM 475 OD2 ASP A 36 21.570 12.125 23.366 1.00 0.00 O ATOM 0 H ASP A 36 24.383 15.943 24.091 1.00 0.00 H new ATOM 0 HA ASP A 36 21.499 15.936 24.237 1.00 0.00 H new ATOM 0 HB2 ASP A 36 23.267 14.243 23.178 1.00 0.00 H new ATOM 0 HB3 ASP A 36 23.267 13.556 24.791 1.00 0.00 H new ATOM 480 N GLU A 37 23.234 15.556 26.946 1.00 0.00 N ATOM 481 CA GLU A 37 23.261 15.573 28.400 1.00 0.00 C ATOM 482 C GLU A 37 23.286 17.043 28.860 1.00 0.00 C ATOM 483 O GLU A 37 23.249 17.965 28.048 1.00 0.00 O ATOM 484 CB GLU A 37 24.432 14.742 28.924 1.00 0.00 C ATOM 485 CG GLU A 37 25.779 15.312 28.483 1.00 0.00 C ATOM 486 CD GLU A 37 26.992 14.592 29.105 1.00 0.00 C ATOM 487 OE1 GLU A 37 26.803 13.716 29.982 1.00 0.00 O ATOM 488 OE2 GLU A 37 28.140 14.944 28.742 1.00 0.00 O ATOM 0 H GLU A 37 24.165 15.651 26.541 1.00 0.00 H new ATOM 0 HA GLU A 37 22.369 15.107 28.819 1.00 0.00 H new ATOM 0 HB2 GLU A 37 24.392 14.705 30.013 1.00 0.00 H new ATOM 0 HB3 GLU A 37 24.338 13.716 28.567 1.00 0.00 H new ATOM 0 HG2 GLU A 37 25.850 15.252 27.397 1.00 0.00 H new ATOM 0 HG3 GLU A 37 25.820 16.369 28.748 1.00 0.00 H new ATOM 495 N TYR A 38 23.396 17.332 30.154 1.00 0.00 N ATOM 496 CA TYR A 38 23.387 18.707 30.650 1.00 0.00 C ATOM 497 C TYR A 38 24.350 18.837 31.806 1.00 0.00 C ATOM 498 O TYR A 38 25.340 19.553 31.692 1.00 0.00 O ATOM 499 CB TYR A 38 21.991 19.124 31.067 1.00 0.00 C ATOM 500 CG TYR A 38 20.899 18.232 30.588 1.00 0.00 C ATOM 501 CD1 TYR A 38 20.514 18.362 29.254 1.00 0.00 C ATOM 502 CD2 TYR A 38 20.554 17.112 31.356 1.00 0.00 C ATOM 503 CE1 TYR A 38 19.853 17.291 28.631 1.00 0.00 C ATOM 504 CE2 TYR A 38 19.904 16.032 30.734 1.00 0.00 C ATOM 505 CZ TYR A 38 19.575 16.107 29.357 1.00 0.00 C ATOM 506 OH TYR A 38 19.161 14.999 28.684 1.00 0.00 O ATOM 0 H TYR A 38 23.493 16.626 30.884 1.00 0.00 H new ATOM 0 HA TYR A 38 23.705 19.371 29.846 1.00 0.00 H new ATOM 0 HB2 TYR A 38 21.951 19.170 32.155 1.00 0.00 H new ATOM 0 HB3 TYR A 38 21.804 20.133 30.699 1.00 0.00 H new ATOM 0 HD1 TYR A 38 20.721 19.271 28.709 1.00 0.00 H new ATOM 0 HD2 TYR A 38 20.784 17.079 32.411 1.00 0.00 H new ATOM 0 HE1 TYR A 38 19.556 17.370 27.596 1.00 0.00 H new ATOM 0 HE2 TYR A 38 19.656 15.148 31.303 1.00 0.00 H new ATOM 0 HH TYR A 38 19.709 14.880 27.880 1.00 0.00 H new ATOM 516 N ASN A 39 24.022 18.169 32.917 1.00 0.00 N ATOM 517 CA ASN A 39 24.776 18.190 34.153 1.00 0.00 C ATOM 518 C ASN A 39 24.173 17.355 35.291 1.00 0.00 C ATOM 519 O ASN A 39 23.036 16.890 35.245 1.00 0.00 O ATOM 520 CB ASN A 39 25.031 19.632 34.637 1.00 0.00 C ATOM 521 CG ASN A 39 26.492 19.824 34.972 1.00 0.00 C ATOM 522 OD1 ASN A 39 27.039 19.188 35.850 1.00 0.00 O ATOM 523 ND2 ASN A 39 27.168 20.684 34.264 1.00 0.00 N ATOM 0 H ASN A 39 23.191 17.580 32.971 1.00 0.00 H new ATOM 0 HA ASN A 39 25.723 17.714 33.898 1.00 0.00 H new ATOM 0 HB2 ASN A 39 24.732 20.340 33.864 1.00 0.00 H new ATOM 0 HB3 ASN A 39 24.419 19.841 35.515 1.00 0.00 H new ATOM 0 HD21 ASN A 39 28.162 20.826 34.446 1.00 0.00 H new ATOM 0 HD22 ASN A 39 26.704 21.216 33.528 1.00 0.00 H new ATOM 530 N ILE A 40 24.975 17.253 36.351 1.00 0.00 N ATOM 531 CA ILE A 40 24.762 16.612 37.638 1.00 0.00 C ATOM 532 C ILE A 40 23.399 16.906 38.286 1.00 0.00 C ATOM 533 O ILE A 40 22.721 16.035 38.834 1.00 0.00 O ATOM 534 CB ILE A 40 25.911 17.174 38.527 1.00 0.00 C ATOM 535 CG1 ILE A 40 25.983 16.591 39.936 1.00 0.00 C ATOM 536 CG2 ILE A 40 25.794 18.681 38.742 1.00 0.00 C ATOM 537 CD1 ILE A 40 26.035 15.073 39.829 1.00 0.00 C ATOM 0 H ILE A 40 25.904 17.672 36.317 1.00 0.00 H new ATOM 0 HA ILE A 40 24.764 15.528 37.522 1.00 0.00 H new ATOM 0 HB ILE A 40 26.797 16.892 37.958 1.00 0.00 H new ATOM 0 HG12 ILE A 40 26.865 16.964 40.456 1.00 0.00 H new ATOM 0 HG13 ILE A 40 25.115 16.900 40.519 1.00 0.00 H new ATOM 0 HG21 ILE A 40 26.618 19.024 39.368 1.00 0.00 H new ATOM 0 HG22 ILE A 40 25.833 19.190 37.779 1.00 0.00 H new ATOM 0 HG23 ILE A 40 24.847 18.906 39.233 1.00 0.00 H new ATOM 0 HD11 ILE A 40 26.087 14.639 40.828 1.00 0.00 H new ATOM 0 HD12 ILE A 40 25.139 14.713 39.323 1.00 0.00 H new ATOM 0 HD13 ILE A 40 26.916 14.778 39.259 1.00 0.00 H new ATOM 549 N ALA A 41 23.065 18.180 38.149 1.00 0.00 N ATOM 550 CA ALA A 41 21.918 18.888 38.637 1.00 0.00 C ATOM 551 C ALA A 41 21.379 19.896 37.616 1.00 0.00 C ATOM 552 O ALA A 41 20.198 20.012 37.320 1.00 0.00 O ATOM 553 CB ALA A 41 22.423 19.660 39.869 1.00 0.00 C ATOM 0 H ALA A 41 23.676 18.808 37.627 1.00 0.00 H new ATOM 0 HA ALA A 41 21.107 18.193 38.852 1.00 0.00 H new ATOM 0 HB1 ALA A 41 21.602 20.230 40.303 1.00 0.00 H new ATOM 0 HB2 ALA A 41 22.806 18.956 40.608 1.00 0.00 H new ATOM 0 HB3 ALA A 41 23.220 20.341 39.570 1.00 0.00 H new ATOM 559 N TYR A 42 22.338 20.672 37.125 1.00 0.00 N ATOM 560 CA TYR A 42 22.278 21.765 36.172 1.00 0.00 C ATOM 561 C TYR A 42 22.069 21.385 34.707 1.00 0.00 C ATOM 562 O TYR A 42 21.806 20.235 34.353 1.00 0.00 O ATOM 563 CB TYR A 42 23.636 22.440 36.211 1.00 0.00 C ATOM 564 CG TYR A 42 24.441 22.534 37.460 1.00 0.00 C ATOM 565 CD1 TYR A 42 23.820 22.573 38.707 1.00 0.00 C ATOM 566 CD2 TYR A 42 25.804 22.815 37.349 1.00 0.00 C ATOM 567 CE1 TYR A 42 24.569 22.810 39.850 1.00 0.00 C ATOM 568 CE2 TYR A 42 26.580 22.986 38.504 1.00 0.00 C ATOM 569 CZ TYR A 42 25.971 22.960 39.783 1.00 0.00 C ATOM 570 OH TYR A 42 26.707 23.109 40.918 1.00 0.00 O ATOM 0 H TYR A 42 23.301 20.526 37.429 1.00 0.00 H new ATOM 0 HA TYR A 42 21.417 22.364 36.470 1.00 0.00 H new ATOM 0 HB2 TYR A 42 24.259 21.933 35.474 1.00 0.00 H new ATOM 0 HB3 TYR A 42 23.489 23.460 35.856 1.00 0.00 H new ATOM 0 HD1 TYR A 42 22.754 22.418 38.783 1.00 0.00 H new ATOM 0 HD2 TYR A 42 26.260 22.901 36.374 1.00 0.00 H new ATOM 0 HE1 TYR A 42 24.072 22.881 40.806 1.00 0.00 H new ATOM 0 HE2 TYR A 42 27.646 23.138 38.419 1.00 0.00 H new ATOM 0 HH TYR A 42 27.655 23.198 40.684 1.00 0.00 H new ATOM 580 N GLU A 43 22.299 22.378 33.854 1.00 0.00 N ATOM 581 CA GLU A 43 22.218 22.245 32.418 1.00 0.00 C ATOM 582 C GLU A 43 23.158 23.202 31.674 1.00 0.00 C ATOM 583 O GLU A 43 23.126 24.420 31.857 1.00 0.00 O ATOM 584 CB GLU A 43 20.827 22.577 31.884 1.00 0.00 C ATOM 585 CG GLU A 43 19.681 21.553 31.710 1.00 0.00 C ATOM 586 CD GLU A 43 18.434 22.313 31.250 1.00 0.00 C ATOM 587 OE1 GLU A 43 18.604 23.119 30.298 1.00 0.00 O ATOM 588 OE2 GLU A 43 17.335 22.061 31.794 1.00 0.00 O ATOM 0 H GLU A 43 22.553 23.318 34.158 1.00 0.00 H new ATOM 0 HA GLU A 43 22.488 21.204 32.240 1.00 0.00 H new ATOM 0 HB2 GLU A 43 20.435 23.359 32.534 1.00 0.00 H new ATOM 0 HB3 GLU A 43 20.981 23.025 30.902 1.00 0.00 H new ATOM 0 HG2 GLU A 43 19.956 20.794 30.978 1.00 0.00 H new ATOM 0 HG3 GLU A 43 19.487 21.035 32.649 1.00 0.00 H new ATOM 595 N CYS A 44 23.922 22.638 30.747 1.00 0.00 N ATOM 596 CA CYS A 44 24.824 23.388 29.887 1.00 0.00 C ATOM 597 C CYS A 44 24.089 23.752 28.579 1.00 0.00 C ATOM 598 O CYS A 44 23.282 22.967 28.053 1.00 0.00 O ATOM 599 CB CYS A 44 26.114 22.579 29.730 1.00 0.00 C ATOM 600 SG CYS A 44 26.953 22.319 31.320 1.00 0.00 S ATOM 0 H CYS A 44 23.932 21.633 30.570 1.00 0.00 H new ATOM 0 HA CYS A 44 25.124 24.346 30.312 1.00 0.00 H new ATOM 0 HB2 CYS A 44 25.884 21.613 29.280 1.00 0.00 H new ATOM 0 HB3 CYS A 44 26.786 23.098 29.046 1.00 0.00 H new ATOM 605 N CYS A 45 24.300 24.985 28.103 1.00 0.00 N ATOM 606 CA CYS A 45 23.760 25.550 26.870 1.00 0.00 C ATOM 607 C CYS A 45 24.805 26.479 26.267 1.00 0.00 C ATOM 608 O CYS A 45 25.795 26.846 26.895 1.00 0.00 O ATOM 609 CB CYS A 45 22.483 26.364 27.113 1.00 0.00 C ATOM 610 SG CYS A 45 21.074 25.478 27.812 1.00 0.00 S ATOM 0 H CYS A 45 24.889 25.652 28.602 1.00 0.00 H new ATOM 0 HA CYS A 45 23.515 24.723 26.204 1.00 0.00 H new ATOM 0 HB2 CYS A 45 22.729 27.191 27.779 1.00 0.00 H new ATOM 0 HB3 CYS A 45 22.173 26.801 26.164 1.00 0.00 H new ATOM 615 N LYS A 46 24.541 26.919 25.044 1.00 0.00 N ATOM 616 CA LYS A 46 25.415 27.839 24.298 1.00 0.00 C ATOM 617 C LYS A 46 24.659 28.969 23.613 1.00 0.00 C ATOM 618 O LYS A 46 23.431 28.884 23.512 1.00 0.00 O ATOM 619 CB LYS A 46 26.380 27.034 23.429 1.00 0.00 C ATOM 620 CG LYS A 46 26.037 26.888 21.974 1.00 0.00 C ATOM 621 CD LYS A 46 24.661 26.313 21.782 1.00 0.00 C ATOM 622 CE LYS A 46 23.706 27.308 21.161 1.00 0.00 C ATOM 623 NZ LYS A 46 22.358 27.066 21.739 1.00 0.00 N ATOM 0 H LYS A 46 23.704 26.648 24.528 1.00 0.00 H new ATOM 0 HA LYS A 46 26.040 28.397 24.995 1.00 0.00 H new ATOM 0 HB2 LYS A 46 27.364 27.498 23.499 1.00 0.00 H new ATOM 0 HB3 LYS A 46 26.467 26.035 23.857 1.00 0.00 H new ATOM 0 HG2 LYS A 46 26.096 27.861 21.487 1.00 0.00 H new ATOM 0 HG3 LYS A 46 26.771 26.244 21.490 1.00 0.00 H new ATOM 0 HD2 LYS A 46 24.724 25.429 21.148 1.00 0.00 H new ATOM 0 HD3 LYS A 46 24.268 25.987 22.745 1.00 0.00 H new ATOM 0 HE2 LYS A 46 24.031 28.328 21.365 1.00 0.00 H new ATOM 0 HE3 LYS A 46 23.684 27.191 20.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 21.713 26.741 20.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 22.423 26.339 22.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 21.993 27.949 22.151 1.00 0.00 H new ATOM 637 N GLN A 47 25.398 29.961 23.136 1.00 0.00 N ATOM 638 CA GLN A 47 24.934 31.142 22.397 1.00 0.00 C ATOM 639 C GLN A 47 25.997 31.735 21.461 1.00 0.00 C ATOM 640 O GLN A 47 27.187 31.767 21.827 1.00 0.00 O ATOM 641 CB GLN A 47 24.382 32.191 23.376 1.00 0.00 C ATOM 642 CG GLN A 47 22.903 32.399 23.107 1.00 0.00 C ATOM 643 CD GLN A 47 22.292 33.582 23.834 1.00 0.00 C ATOM 644 OE1 GLN A 47 22.941 34.393 24.482 1.00 0.00 O ATOM 645 NE2 GLN A 47 20.985 33.678 23.801 1.00 0.00 N ATOM 0 H GLN A 47 26.410 29.968 23.261 1.00 0.00 H new ATOM 0 HA GLN A 47 24.129 30.814 21.739 1.00 0.00 H new ATOM 0 HB2 GLN A 47 24.534 31.861 24.404 1.00 0.00 H new ATOM 0 HB3 GLN A 47 24.920 33.132 23.260 1.00 0.00 H new ATOM 0 HG2 GLN A 47 22.757 32.532 22.035 1.00 0.00 H new ATOM 0 HG3 GLN A 47 22.364 31.496 23.392 1.00 0.00 H new ATOM 0 HE21 GLN A 47 20.438 33.006 23.263 1.00 0.00 H new ATOM 0 HE22 GLN A 47 20.515 34.425 24.313 1.00 0.00 H new