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 Set 1.1: A 32 HIS : no HD1:sc= -0.125 X(o=0.54,f=0.4) USER MOD Set 1.2: A 46 LYS NZ :NH3+ -130:sc= 0.661 (180deg=-1.19) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 109:sc= 0.0338 USER MOD Single : A 26 SER OG : rot 69:sc= 1.19 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -120:sc= 0.453 (180deg=-2.74!) USER MOD Single : A 35 ASN : amide:sc= -1.42 X(o=-1.4,f=-1.8!) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= 0.712 K(o=0.71,f=-6.9!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.652 K(o=-0.65,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 30.745 26.162 30.940 1.00 0.00 N ATOM 40 CA CYS A 4 30.456 24.764 30.644 1.00 0.00 C ATOM 41 C CYS A 4 30.363 24.441 29.153 1.00 0.00 C ATOM 42 O CYS A 4 29.649 25.109 28.410 1.00 0.00 O ATOM 43 CB CYS A 4 29.208 24.352 31.376 1.00 0.00 C ATOM 44 SG CYS A 4 28.916 22.563 31.157 1.00 0.00 S ATOM 0 HA CYS A 4 31.307 24.181 30.996 1.00 0.00 H new ATOM 0 HB2 CYS A 4 29.305 24.586 32.436 1.00 0.00 H new ATOM 0 HB3 CYS A 4 28.354 24.917 31.002 1.00 0.00 H new ATOM 49 N ARG A 5 31.123 23.424 28.722 1.00 0.00 N ATOM 50 CA ARG A 5 31.217 22.996 27.326 1.00 0.00 C ATOM 51 C ARG A 5 30.052 22.129 26.832 1.00 0.00 C ATOM 52 O ARG A 5 29.116 21.826 27.568 1.00 0.00 O ATOM 53 CB ARG A 5 32.616 22.497 26.998 1.00 0.00 C ATOM 54 CG ARG A 5 33.134 21.363 27.835 1.00 0.00 C ATOM 55 CD ARG A 5 34.581 21.099 27.422 1.00 0.00 C ATOM 56 NE ARG A 5 35.548 21.926 28.129 1.00 0.00 N ATOM 57 CZ ARG A 5 36.473 22.721 27.632 1.00 0.00 C ATOM 58 NH1 ARG A 5 36.659 22.991 26.377 1.00 0.00 N ATOM 59 NH2 ARG A 5 37.272 23.266 28.479 1.00 0.00 N ATOM 0 H ARG A 5 31.701 22.866 29.351 1.00 0.00 H new ATOM 0 HA ARG A 5 31.075 23.884 26.710 1.00 0.00 H new ATOM 0 HB2 ARG A 5 32.631 22.185 25.954 1.00 0.00 H new ATOM 0 HB3 ARG A 5 33.308 23.334 27.091 1.00 0.00 H new ATOM 0 HG2 ARG A 5 33.079 21.614 28.894 1.00 0.00 H new ATOM 0 HG3 ARG A 5 32.526 20.471 27.687 1.00 0.00 H new ATOM 0 HD2 ARG A 5 34.815 20.049 27.599 1.00 0.00 H new ATOM 0 HD3 ARG A 5 34.682 21.272 26.351 1.00 0.00 H new ATOM 0 HE ARG A 5 35.503 21.884 29.147 1.00 0.00 H new ATOM 0 HH11 ARG A 5 36.056 22.571 25.670 1.00 0.00 H new ATOM 0 HH12 ARG A 5 37.409 23.624 26.097 1.00 0.00 H new ATOM 0 HH21 ARG A 5 37.169 23.073 29.475 1.00 0.00 H new ATOM 0 HH22 ARG A 5 38.009 23.892 28.155 1.00 0.00 H new ATOM 73 N CYS A 6 30.132 21.822 25.541 1.00 0.00 N ATOM 74 CA CYS A 6 29.170 21.069 24.731 1.00 0.00 C ATOM 75 C CYS A 6 29.800 19.770 24.159 1.00 0.00 C ATOM 76 O CYS A 6 31.004 19.565 24.301 1.00 0.00 O ATOM 77 CB CYS A 6 28.696 22.090 23.680 1.00 0.00 C ATOM 78 SG CYS A 6 28.102 23.616 24.453 1.00 0.00 S ATOM 0 H CYS A 6 30.936 22.116 24.986 1.00 0.00 H new ATOM 0 HA CYS A 6 28.319 20.685 25.293 1.00 0.00 H new ATOM 0 HB2 CYS A 6 29.516 22.321 23.001 1.00 0.00 H new ATOM 0 HB3 CYS A 6 27.899 21.652 23.080 1.00 0.00 H new ATOM 218 N LEU A 18 35.529 27.392 27.348 1.00 0.00 N ATOM 219 CA LEU A 18 34.157 27.274 27.786 1.00 0.00 C ATOM 220 C LEU A 18 33.225 28.430 27.386 1.00 0.00 C ATOM 221 O LEU A 18 32.770 29.178 28.243 1.00 0.00 O ATOM 222 CB LEU A 18 34.203 26.986 29.286 1.00 0.00 C ATOM 223 CG LEU A 18 34.817 25.603 29.508 1.00 0.00 C ATOM 224 CD1 LEU A 18 35.452 25.551 30.860 1.00 0.00 C ATOM 225 CD2 LEU A 18 33.707 24.595 29.421 1.00 0.00 C ATOM 0 HA LEU A 18 33.681 26.452 27.252 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.793 27.747 29.798 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.199 27.024 29.708 1.00 0.00 H new ATOM 0 HG LEU A 18 35.581 25.391 28.760 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.890 24.565 31.019 1.00 0.00 H new ATOM 0 HD12 LEU A 18 36.232 26.309 30.925 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.698 25.740 31.624 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.111 23.595 29.575 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.962 24.807 30.188 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.241 24.651 28.437 1.00 0.00 H new ATOM 237 N SER A 19 32.975 28.574 26.083 1.00 0.00 N ATOM 238 CA SER A 19 32.072 29.577 25.504 1.00 0.00 C ATOM 239 C SER A 19 30.623 29.296 25.938 1.00 0.00 C ATOM 240 O SER A 19 29.792 30.192 26.042 1.00 0.00 O ATOM 241 CB SER A 19 32.161 29.544 23.969 1.00 0.00 C ATOM 242 OG SER A 19 31.977 28.220 23.495 1.00 0.00 O ATOM 0 H SER A 19 33.408 27.978 25.377 1.00 0.00 H new ATOM 0 HA SER A 19 32.371 30.562 25.861 1.00 0.00 H new ATOM 0 HB2 SER A 19 31.404 30.200 23.540 1.00 0.00 H new ATOM 0 HB3 SER A 19 33.131 29.922 23.646 1.00 0.00 H new ATOM 0 HG SER A 19 32.034 28.212 22.517 1.00 0.00 H new ATOM 248 N GLY A 20 30.310 28.014 26.153 1.00 0.00 N ATOM 249 CA GLY A 20 29.003 27.571 26.632 1.00 0.00 C ATOM 250 C GLY A 20 28.888 27.921 28.119 1.00 0.00 C ATOM 251 O GLY A 20 29.862 28.271 28.792 1.00 0.00 O ATOM 0 H GLY A 20 30.966 27.249 25.997 1.00 0.00 H new ATOM 0 HA2 GLY A 20 28.208 28.056 26.066 1.00 0.00 H new ATOM 0 HA3 GLY A 20 28.890 26.497 26.485 1.00 0.00 H new ATOM 255 N THR A 21 27.695 27.841 28.682 1.00 0.00 N ATOM 256 CA THR A 21 27.447 28.195 30.072 1.00 0.00 C ATOM 257 C THR A 21 26.388 27.309 30.667 1.00 0.00 C ATOM 258 O THR A 21 25.443 26.897 29.995 1.00 0.00 O ATOM 259 CB THR A 21 26.971 29.659 30.117 1.00 0.00 C ATOM 260 OG1 THR A 21 27.941 30.510 29.544 1.00 0.00 O ATOM 261 CG2 THR A 21 26.712 30.232 31.500 1.00 0.00 C ATOM 0 H THR A 21 26.862 27.526 28.184 1.00 0.00 H new ATOM 0 HA THR A 21 28.363 28.067 30.648 1.00 0.00 H new ATOM 0 HB THR A 21 26.027 29.625 29.573 1.00 0.00 H new ATOM 0 HG1 THR A 21 27.616 30.843 28.682 1.00 0.00 H new ATOM 0 HG21 THR A 21 26.382 31.267 31.409 1.00 0.00 H new ATOM 0 HG22 THR A 21 25.938 29.647 31.997 1.00 0.00 H new ATOM 0 HG23 THR A 21 27.629 30.194 32.087 1.00 0.00 H new ATOM 269 N VAL A 22 26.547 26.975 31.939 1.00 0.00 N ATOM 270 CA VAL A 22 25.594 26.191 32.671 1.00 0.00 C ATOM 271 C VAL A 22 24.665 27.110 33.423 1.00 0.00 C ATOM 272 O VAL A 22 25.033 28.156 33.964 1.00 0.00 O ATOM 273 CB VAL A 22 26.184 25.093 33.500 1.00 0.00 C ATOM 274 CG1 VAL A 22 27.312 25.522 34.342 1.00 0.00 C ATOM 275 CG2 VAL A 22 25.108 24.431 34.331 1.00 0.00 C ATOM 0 H VAL A 22 27.359 27.251 32.491 1.00 0.00 H new ATOM 0 HA VAL A 22 25.004 25.628 31.948 1.00 0.00 H new ATOM 0 HB VAL A 22 26.602 24.369 32.800 1.00 0.00 H new ATOM 0 HG11 VAL A 22 27.685 24.671 34.912 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.110 25.913 33.710 1.00 0.00 H new ATOM 0 HG13 VAL A 22 26.978 26.300 35.028 1.00 0.00 H new ATOM 0 HG21 VAL A 22 25.549 23.634 34.930 1.00 0.00 H new ATOM 0 HG22 VAL A 22 24.651 25.169 34.990 1.00 0.00 H new ATOM 0 HG23 VAL A 22 24.347 24.012 33.673 1.00 0.00 H new ATOM 285 N TRP A 23 23.429 26.673 33.405 1.00 0.00 N ATOM 286 CA TRP A 23 22.244 27.266 33.950 1.00 0.00 C ATOM 287 C TRP A 23 21.615 26.233 34.845 1.00 0.00 C ATOM 288 O TRP A 23 21.111 25.179 34.463 1.00 0.00 O ATOM 289 CB TRP A 23 21.328 27.708 32.827 1.00 0.00 C ATOM 290 CG TRP A 23 22.036 28.385 31.704 1.00 0.00 C ATOM 291 CD1 TRP A 23 22.464 27.760 30.586 1.00 0.00 C ATOM 292 CD2 TRP A 23 22.508 29.761 31.630 1.00 0.00 C ATOM 293 NE1 TRP A 23 23.161 28.667 29.812 1.00 0.00 N ATOM 294 CE2 TRP A 23 23.179 29.915 30.394 1.00 0.00 C ATOM 295 CE3 TRP A 23 22.454 30.896 32.465 1.00 0.00 C ATOM 296 CZ2 TRP A 23 23.708 31.137 29.994 1.00 0.00 C ATOM 297 CZ3 TRP A 23 22.937 32.156 32.045 1.00 0.00 C ATOM 298 CH2 TRP A 23 23.548 32.276 30.785 1.00 0.00 C ATOM 0 H TRP A 23 23.211 25.786 32.952 1.00 0.00 H new ATOM 0 HA TRP A 23 22.460 28.161 34.533 1.00 0.00 H new ATOM 0 HB2 TRP A 23 20.799 26.838 32.439 1.00 0.00 H new ATOM 0 HB3 TRP A 23 20.575 28.385 33.230 1.00 0.00 H new ATOM 0 HD1 TRP A 23 22.290 26.723 30.338 1.00 0.00 H new ATOM 0 HE1 TRP A 23 23.606 28.441 28.922 1.00 0.00 H new ATOM 0 HE3 TRP A 23 22.031 30.800 33.454 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 24.248 31.206 29.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 22.837 33.019 32.687 1.00 0.00 H new ATOM 0 HH2 TRP A 23 23.890 33.238 30.433 1.00 0.00 H new ATOM 309 N VAL A 24 21.865 26.514 36.093 1.00 0.00 N ATOM 310 CA VAL A 24 21.456 25.710 37.201 1.00 0.00 C ATOM 311 C VAL A 24 19.980 25.948 37.421 1.00 0.00 C ATOM 312 O VAL A 24 19.531 27.090 37.453 1.00 0.00 O ATOM 313 CB VAL A 24 22.326 26.094 38.381 1.00 0.00 C ATOM 314 CG1 VAL A 24 21.715 25.465 39.656 1.00 0.00 C ATOM 315 CG2 VAL A 24 23.808 25.965 37.924 1.00 0.00 C ATOM 0 H VAL A 24 22.382 27.347 36.374 1.00 0.00 H new ATOM 0 HA VAL A 24 21.584 24.640 37.038 1.00 0.00 H new ATOM 0 HB VAL A 24 22.349 27.128 38.727 1.00 0.00 H new ATOM 0 HG11 VAL A 24 22.325 25.728 40.520 1.00 0.00 H new ATOM 0 HG12 VAL A 24 20.702 25.842 39.799 1.00 0.00 H new ATOM 0 HG13 VAL A 24 21.686 24.381 39.549 1.00 0.00 H new ATOM 0 HG21 VAL A 24 24.468 26.234 38.749 1.00 0.00 H new ATOM 0 HG22 VAL A 24 24.007 24.937 37.620 1.00 0.00 H new ATOM 0 HG23 VAL A 24 23.989 26.633 37.082 1.00 0.00 H new ATOM 325 N GLY A 25 19.258 24.853 37.590 1.00 0.00 N ATOM 326 CA GLY A 25 17.832 24.947 37.798 1.00 0.00 C ATOM 327 C GLY A 25 17.025 24.929 36.468 1.00 0.00 C ATOM 328 O GLY A 25 15.804 24.779 36.524 1.00 0.00 O ATOM 0 H GLY A 25 19.633 23.904 37.587 1.00 0.00 H new ATOM 0 HA2 GLY A 25 17.506 24.118 38.426 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.609 25.866 38.341 1.00 0.00 H new ATOM 332 N SER A 26 17.726 25.039 35.316 1.00 0.00 N ATOM 333 CA SER A 26 17.408 25.011 33.869 1.00 0.00 C ATOM 334 C SER A 26 17.975 26.189 33.041 1.00 0.00 C ATOM 335 O SER A 26 18.390 27.196 33.610 1.00 0.00 O ATOM 336 CB SER A 26 15.936 24.746 33.592 1.00 0.00 C ATOM 337 OG SER A 26 15.751 24.310 32.256 1.00 0.00 O ATOM 0 H SER A 26 18.732 25.178 35.407 1.00 0.00 H new ATOM 0 HA SER A 26 17.960 24.147 33.499 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.561 23.990 34.282 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.358 25.653 33.768 1.00 0.00 H new ATOM 0 HG SER A 26 16.131 23.413 32.149 1.00 0.00 H new ATOM 343 N CYS A 27 18.035 26.049 31.702 1.00 0.00 N ATOM 344 CA CYS A 27 18.555 26.981 30.671 1.00 0.00 C ATOM 345 C CYS A 27 18.028 28.426 30.665 1.00 0.00 C ATOM 346 O CYS A 27 16.905 28.767 31.052 1.00 0.00 O ATOM 347 CB CYS A 27 18.354 26.353 29.283 1.00 0.00 C ATOM 348 SG CYS A 27 19.478 26.831 27.945 1.00 0.00 S ATOM 0 H CYS A 27 17.686 25.195 31.267 1.00 0.00 H new ATOM 0 HA CYS A 27 19.604 27.105 30.941 1.00 0.00 H new ATOM 0 HB2 CYS A 27 18.416 25.271 29.397 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.338 26.582 28.960 1.00 0.00 H new ATOM 353 N ALA A 28 18.893 29.286 30.127 1.00 0.00 N ATOM 354 CA ALA A 28 18.686 30.705 29.918 1.00 0.00 C ATOM 355 C ALA A 28 17.712 30.918 28.750 1.00 0.00 C ATOM 356 O ALA A 28 17.922 30.389 27.662 1.00 0.00 O ATOM 357 CB ALA A 28 20.061 31.314 29.641 1.00 0.00 C ATOM 0 H ALA A 28 19.813 28.983 29.808 1.00 0.00 H new ATOM 0 HA ALA A 28 18.241 31.188 30.788 1.00 0.00 H new ATOM 0 HB1 ALA A 28 19.957 32.386 29.476 1.00 0.00 H new ATOM 0 HB2 ALA A 28 20.715 31.140 30.495 1.00 0.00 H new ATOM 0 HB3 ALA A 28 20.492 30.851 28.754 1.00 0.00 H new ATOM 363 N SER A 29 16.706 31.765 28.976 1.00 0.00 N ATOM 364 CA SER A 29 15.553 32.202 28.158 1.00 0.00 C ATOM 365 C SER A 29 15.711 32.464 26.646 1.00 0.00 C ATOM 366 O SER A 29 14.719 32.763 25.986 1.00 0.00 O ATOM 367 CB SER A 29 15.035 33.491 28.797 1.00 0.00 C ATOM 368 OG SER A 29 14.527 33.260 30.101 1.00 0.00 O ATOM 0 H SER A 29 16.671 32.238 29.879 1.00 0.00 H new ATOM 0 HA SER A 29 14.895 31.333 28.169 1.00 0.00 H new ATOM 0 HB2 SER A 29 15.841 34.224 28.844 1.00 0.00 H new ATOM 0 HB3 SER A 29 14.252 33.919 28.171 1.00 0.00 H new ATOM 0 HG SER A 29 14.206 34.104 30.481 1.00 0.00 H new ATOM 374 N GLY A 30 16.915 32.389 26.084 1.00 0.00 N ATOM 375 CA GLY A 30 17.204 32.567 24.653 1.00 0.00 C ATOM 376 C GLY A 30 18.285 31.648 24.082 1.00 0.00 C ATOM 377 O GLY A 30 18.732 31.843 22.958 1.00 0.00 O ATOM 0 H GLY A 30 17.754 32.195 26.631 1.00 0.00 H new ATOM 0 HA2 GLY A 30 16.283 32.409 24.092 1.00 0.00 H new ATOM 0 HA3 GLY A 30 17.505 33.601 24.487 1.00 0.00 H new ATOM 381 N TRP A 31 18.798 30.725 24.897 1.00 0.00 N ATOM 382 CA TRP A 31 19.825 29.744 24.516 1.00 0.00 C ATOM 383 C TRP A 31 19.200 28.374 24.204 1.00 0.00 C ATOM 384 O TRP A 31 17.984 28.222 24.215 1.00 0.00 O ATOM 385 CB TRP A 31 20.827 29.563 25.666 1.00 0.00 C ATOM 386 CG TRP A 31 21.583 30.740 26.205 1.00 0.00 C ATOM 387 CD1 TRP A 31 21.131 31.986 26.484 1.00 0.00 C ATOM 388 CD2 TRP A 31 23.001 30.770 26.525 1.00 0.00 C ATOM 389 NE1 TRP A 31 22.192 32.790 26.848 1.00 0.00 N ATOM 390 CE2 TRP A 31 23.375 32.100 26.828 1.00 0.00 C ATOM 391 CE3 TRP A 31 24.019 29.801 26.538 1.00 0.00 C ATOM 392 CZ2 TRP A 31 24.710 32.465 27.027 1.00 0.00 C ATOM 393 CZ3 TRP A 31 25.345 30.135 26.857 1.00 0.00 C ATOM 394 CH2 TRP A 31 25.701 31.468 27.076 1.00 0.00 C ATOM 0 H TRP A 31 18.504 30.634 25.870 1.00 0.00 H new ATOM 0 HA TRP A 31 20.326 30.122 23.625 1.00 0.00 H new ATOM 0 HB2 TRP A 31 20.283 29.120 26.500 1.00 0.00 H new ATOM 0 HB3 TRP A 31 21.564 28.829 25.339 1.00 0.00 H new ATOM 0 HD1 TRP A 31 20.100 32.302 26.430 1.00 0.00 H new ATOM 0 HE1 TRP A 31 22.106 33.775 27.100 1.00 0.00 H new ATOM 0 HE3 TRP A 31 23.776 28.777 26.297 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 24.978 33.505 27.142 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 26.092 29.359 26.933 1.00 0.00 H new ATOM 0 HH2 TRP A 31 26.728 31.731 27.281 1.00 0.00 H new ATOM 405 N HIS A 32 20.037 27.380 23.853 1.00 0.00 N ATOM 406 CA HIS A 32 19.545 26.018 23.594 1.00 0.00 C ATOM 407 C HIS A 32 20.629 25.002 23.957 1.00 0.00 C ATOM 408 O HIS A 32 21.808 25.375 24.086 1.00 0.00 O ATOM 409 CB HIS A 32 19.154 25.741 22.140 1.00 0.00 C ATOM 410 CG HIS A 32 18.376 26.795 21.385 1.00 0.00 C ATOM 411 ND1 HIS A 32 17.083 26.692 20.917 1.00 0.00 N ATOM 412 CD2 HIS A 32 18.891 27.973 20.914 1.00 0.00 C ATOM 413 CE1 HIS A 32 16.828 27.791 20.187 1.00 0.00 C ATOM 414 NE2 HIS A 32 17.906 28.590 20.146 1.00 0.00 N ATOM 0 H HIS A 32 21.045 27.494 23.744 1.00 0.00 H new ATOM 0 HA HIS A 32 18.647 25.926 24.205 1.00 0.00 H new ATOM 0 HB2 HIS A 32 20.070 25.544 21.583 1.00 0.00 H new ATOM 0 HB3 HIS A 32 18.567 24.822 22.124 1.00 0.00 H new ATOM 0 HD2 HIS A 32 19.883 28.355 21.104 1.00 0.00 H new ATOM 0 HE1 HIS A 32 15.887 28.002 19.701 1.00 0.00 H new ATOM 0 HE2 HIS A 32 17.988 29.477 19.649 1.00 0.00 H new ATOM 422 N LYS A 33 20.208 23.760 24.177 1.00 0.00 N ATOM 423 CA LYS A 33 21.069 22.630 24.487 1.00 0.00 C ATOM 424 C LYS A 33 22.083 22.366 23.410 1.00 0.00 C ATOM 425 O LYS A 33 21.703 22.187 22.257 1.00 0.00 O ATOM 426 CB LYS A 33 20.251 21.339 24.683 1.00 0.00 C ATOM 427 CG LYS A 33 20.328 20.926 26.121 1.00 0.00 C ATOM 428 CD LYS A 33 19.534 21.975 26.901 1.00 0.00 C ATOM 429 CE LYS A 33 19.536 21.513 28.322 1.00 0.00 C ATOM 430 NZ LYS A 33 18.718 20.294 28.422 1.00 0.00 N ATOM 0 H LYS A 33 19.221 23.507 24.142 1.00 0.00 H new ATOM 0 HA LYS A 33 21.584 22.901 25.409 1.00 0.00 H new ATOM 0 HB2 LYS A 33 19.213 21.503 24.394 1.00 0.00 H new ATOM 0 HB3 LYS A 33 20.639 20.547 24.043 1.00 0.00 H new ATOM 0 HG2 LYS A 33 19.907 19.931 26.265 1.00 0.00 H new ATOM 0 HG3 LYS A 33 21.363 20.887 26.461 1.00 0.00 H new ATOM 0 HD2 LYS A 33 19.992 22.960 26.809 1.00 0.00 H new ATOM 0 HD3 LYS A 33 18.517 22.060 26.519 1.00 0.00 H new ATOM 0 HE2 LYS A 33 20.555 21.313 28.653 1.00 0.00 H new ATOM 0 HE3 LYS A 33 19.137 22.291 28.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 17.931 20.457 29.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 18.340 20.052 27.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 19.305 19.510 28.771 1.00 0.00 H new ATOM 444 N CYS A 34 23.349 22.357 23.816 1.00 0.00 N ATOM 445 CA CYS A 34 24.443 22.050 22.947 1.00 0.00 C ATOM 446 C CYS A 34 24.859 20.570 23.093 1.00 0.00 C ATOM 447 O CYS A 34 25.887 20.182 22.539 1.00 0.00 O ATOM 448 CB CYS A 34 25.508 23.059 23.274 1.00 0.00 C ATOM 449 SG CYS A 34 26.229 23.037 24.929 1.00 0.00 S ATOM 0 H CYS A 34 23.631 22.568 24.773 1.00 0.00 H new ATOM 0 HA CYS A 34 24.198 22.133 21.888 1.00 0.00 H new ATOM 0 HB2 CYS A 34 26.319 22.931 22.557 1.00 0.00 H new ATOM 0 HB3 CYS A 34 25.088 24.051 23.107 1.00 0.00 H new ATOM 454 N ASN A 35 24.107 19.753 23.858 1.00 0.00 N ATOM 455 CA ASN A 35 24.397 18.335 23.991 1.00 0.00 C ATOM 456 C ASN A 35 23.144 17.574 24.423 1.00 0.00 C ATOM 457 O ASN A 35 22.119 18.194 24.696 1.00 0.00 O ATOM 458 CB ASN A 35 25.606 18.110 24.929 1.00 0.00 C ATOM 459 CG ASN A 35 25.425 18.692 26.316 1.00 0.00 C ATOM 460 OD1 ASN A 35 24.989 19.811 26.528 1.00 0.00 O ATOM 461 ND2 ASN A 35 25.723 17.915 27.315 1.00 0.00 N ATOM 0 H ASN A 35 23.294 20.065 24.390 1.00 0.00 H new ATOM 0 HA ASN A 35 24.686 17.931 23.021 1.00 0.00 H new ATOM 0 HB2 ASN A 35 25.791 17.039 25.016 1.00 0.00 H new ATOM 0 HB3 ASN A 35 26.493 18.551 24.474 1.00 0.00 H new ATOM 0 HD21 ASN A 35 25.592 18.242 28.272 1.00 0.00 H new ATOM 0 HD22 ASN A 35 26.088 16.978 27.141 1.00 0.00 H new ATOM 468 N ASP A 36 23.198 16.238 24.422 1.00 0.00 N ATOM 469 CA ASP A 36 22.045 15.398 24.777 1.00 0.00 C ATOM 470 C ASP A 36 21.723 15.472 26.264 1.00 0.00 C ATOM 471 O ASP A 36 20.583 15.680 26.662 1.00 0.00 O ATOM 472 CB ASP A 36 22.280 13.953 24.335 1.00 0.00 C ATOM 473 CG ASP A 36 20.978 13.147 24.315 1.00 0.00 C ATOM 474 OD1 ASP A 36 20.611 12.548 25.351 1.00 0.00 O ATOM 475 OD2 ASP A 36 20.331 13.080 23.244 1.00 0.00 O ATOM 0 H ASP A 36 24.035 15.710 24.177 1.00 0.00 H new ATOM 0 HA ASP A 36 21.177 15.786 24.244 1.00 0.00 H new ATOM 0 HB2 ASP A 36 22.728 13.945 23.341 1.00 0.00 H new ATOM 0 HB3 ASP A 36 22.992 13.477 25.010 1.00 0.00 H new ATOM 480 N GLU A 37 22.773 15.304 27.054 1.00 0.00 N ATOM 481 CA GLU A 37 22.850 15.368 28.509 1.00 0.00 C ATOM 482 C GLU A 37 23.051 16.829 28.949 1.00 0.00 C ATOM 483 O GLU A 37 23.123 17.722 28.105 1.00 0.00 O ATOM 484 CB GLU A 37 23.977 14.435 28.992 1.00 0.00 C ATOM 485 CG GLU A 37 25.336 14.870 28.437 1.00 0.00 C ATOM 486 CD GLU A 37 26.327 13.711 28.228 1.00 0.00 C ATOM 487 OE1 GLU A 37 26.461 12.806 29.087 1.00 0.00 O ATOM 488 OE2 GLU A 37 26.961 13.692 27.150 1.00 0.00 O ATOM 0 H GLU A 37 23.687 15.098 26.651 1.00 0.00 H new ATOM 0 HA GLU A 37 21.922 15.024 28.966 1.00 0.00 H new ATOM 0 HB2 GLU A 37 24.010 14.435 30.082 1.00 0.00 H new ATOM 0 HB3 GLU A 37 23.765 13.413 28.679 1.00 0.00 H new ATOM 0 HG2 GLU A 37 25.182 15.379 27.485 1.00 0.00 H new ATOM 0 HG3 GLU A 37 25.780 15.596 29.119 1.00 0.00 H new ATOM 495 N TYR A 38 23.193 17.135 30.241 1.00 0.00 N ATOM 496 CA TYR A 38 23.324 18.527 30.699 1.00 0.00 C ATOM 497 C TYR A 38 24.324 18.672 31.845 1.00 0.00 C ATOM 498 O TYR A 38 25.357 19.315 31.691 1.00 0.00 O ATOM 499 CB TYR A 38 21.975 19.053 31.135 1.00 0.00 C ATOM 500 CG TYR A 38 20.828 18.200 30.747 1.00 0.00 C ATOM 501 CD1 TYR A 38 20.401 18.261 29.419 1.00 0.00 C ATOM 502 CD2 TYR A 38 20.388 17.209 31.628 1.00 0.00 C ATOM 503 CE1 TYR A 38 19.470 17.315 28.961 1.00 0.00 C ATOM 504 CE2 TYR A 38 19.474 16.254 31.159 1.00 0.00 C ATOM 505 CZ TYR A 38 18.989 16.309 29.829 1.00 0.00 C ATOM 506 OH TYR A 38 18.072 15.412 29.369 1.00 0.00 O ATOM 0 H TYR A 38 23.221 16.442 30.989 1.00 0.00 H new ATOM 0 HA TYR A 38 23.702 19.109 29.858 1.00 0.00 H new ATOM 0 HB2 TYR A 38 21.977 19.167 32.219 1.00 0.00 H new ATOM 0 HB3 TYR A 38 21.832 20.047 30.711 1.00 0.00 H new ATOM 0 HD1 TYR A 38 20.781 19.023 28.755 1.00 0.00 H new ATOM 0 HD2 TYR A 38 20.744 17.179 32.647 1.00 0.00 H new ATOM 0 HE1 TYR A 38 19.120 17.356 27.940 1.00 0.00 H new ATOM 0 HE2 TYR A 38 19.136 15.468 31.819 1.00 0.00 H new ATOM 0 HH TYR A 38 17.842 14.783 30.085 1.00 0.00 H new ATOM 516 N ASN A 39 23.957 18.121 33.011 1.00 0.00 N ATOM 517 CA ASN A 39 24.736 18.209 34.236 1.00 0.00 C ATOM 518 C ASN A 39 24.145 17.429 35.429 1.00 0.00 C ATOM 519 O ASN A 39 23.033 16.918 35.406 1.00 0.00 O ATOM 520 CB ASN A 39 24.974 19.682 34.620 1.00 0.00 C ATOM 521 CG ASN A 39 26.418 19.934 34.979 1.00 0.00 C ATOM 522 OD1 ASN A 39 26.987 19.268 35.820 1.00 0.00 O ATOM 523 ND2 ASN A 39 27.054 20.893 34.364 1.00 0.00 N ATOM 0 H ASN A 39 23.091 17.593 33.122 1.00 0.00 H new ATOM 0 HA ASN A 39 25.686 17.724 34.012 1.00 0.00 H new ATOM 0 HB2 ASN A 39 24.687 20.327 33.789 1.00 0.00 H new ATOM 0 HB3 ASN A 39 24.337 19.947 35.464 1.00 0.00 H new ATOM 0 HD21 ASN A 39 28.030 21.084 34.589 1.00 0.00 H new ATOM 0 HD22 ASN A 39 26.575 21.452 33.658 1.00 0.00 H new ATOM 530 N ILE A 40 24.936 17.431 36.502 1.00 0.00 N ATOM 531 CA ILE A 40 24.759 16.885 37.838 1.00 0.00 C ATOM 532 C ILE A 40 23.409 17.202 38.505 1.00 0.00 C ATOM 533 O ILE A 40 22.820 16.425 39.247 1.00 0.00 O ATOM 534 CB ILE A 40 25.916 17.524 38.662 1.00 0.00 C ATOM 535 CG1 ILE A 40 26.046 17.023 40.096 1.00 0.00 C ATOM 536 CG2 ILE A 40 25.751 19.038 38.772 1.00 0.00 C ATOM 537 CD1 ILE A 40 26.115 15.508 40.077 1.00 0.00 C ATOM 0 H ILE A 40 25.848 17.884 36.437 1.00 0.00 H new ATOM 0 HA ILE A 40 24.773 15.796 37.790 1.00 0.00 H new ATOM 0 HB ILE A 40 26.804 17.231 38.101 1.00 0.00 H new ATOM 0 HG12 ILE A 40 26.941 17.436 40.561 1.00 0.00 H new ATOM 0 HG13 ILE A 40 25.195 17.355 40.691 1.00 0.00 H new ATOM 0 HG21 ILE A 40 26.575 19.453 39.353 1.00 0.00 H new ATOM 0 HG22 ILE A 40 25.753 19.478 37.775 1.00 0.00 H new ATOM 0 HG23 ILE A 40 24.807 19.266 39.267 1.00 0.00 H new ATOM 0 HD11 ILE A 40 26.208 15.135 41.097 1.00 0.00 H new ATOM 0 HD12 ILE A 40 25.207 15.108 39.626 1.00 0.00 H new ATOM 0 HD13 ILE A 40 26.980 15.190 39.494 1.00 0.00 H new ATOM 549 N ALA A 41 23.005 18.433 38.232 1.00 0.00 N ATOM 550 CA ALA A 41 21.838 19.143 38.710 1.00 0.00 C ATOM 551 C ALA A 41 21.267 20.100 37.656 1.00 0.00 C ATOM 552 O ALA A 41 20.070 20.239 37.428 1.00 0.00 O ATOM 553 CB ALA A 41 22.331 19.968 39.912 1.00 0.00 C ATOM 0 H ALA A 41 23.550 19.019 37.600 1.00 0.00 H new ATOM 0 HA ALA A 41 21.044 18.439 38.959 1.00 0.00 H new ATOM 0 HB1 ALA A 41 21.499 20.536 40.329 1.00 0.00 H new ATOM 0 HB2 ALA A 41 22.732 19.298 40.673 1.00 0.00 H new ATOM 0 HB3 ALA A 41 23.112 20.655 39.586 1.00 0.00 H new ATOM 559 N TYR A 42 22.217 20.831 37.090 1.00 0.00 N ATOM 560 CA TYR A 42 22.157 21.891 36.112 1.00 0.00 C ATOM 561 C TYR A 42 21.995 21.442 34.651 1.00 0.00 C ATOM 562 O TYR A 42 21.755 20.280 34.340 1.00 0.00 O ATOM 563 CB TYR A 42 23.494 22.590 36.159 1.00 0.00 C ATOM 564 CG TYR A 42 24.249 22.753 37.427 1.00 0.00 C ATOM 565 CD1 TYR A 42 23.572 22.876 38.628 1.00 0.00 C ATOM 566 CD2 TYR A 42 25.616 23.017 37.348 1.00 0.00 C ATOM 567 CE1 TYR A 42 24.274 23.183 39.791 1.00 0.00 C ATOM 568 CE2 TYR A 42 26.342 23.312 38.505 1.00 0.00 C ATOM 569 CZ TYR A 42 25.675 23.392 39.750 1.00 0.00 C ATOM 570 OH TYR A 42 26.354 23.709 40.881 1.00 0.00 O ATOM 0 H TYR A 42 23.188 20.661 37.352 1.00 0.00 H new ATOM 0 HA TYR A 42 21.283 22.490 36.369 1.00 0.00 H new ATOM 0 HB2 TYR A 42 24.150 22.062 35.467 1.00 0.00 H new ATOM 0 HB3 TYR A 42 23.341 23.590 35.753 1.00 0.00 H new ATOM 0 HD1 TYR A 42 22.502 22.734 38.663 1.00 0.00 H new ATOM 0 HD2 TYR A 42 26.115 22.993 36.390 1.00 0.00 H new ATOM 0 HE1 TYR A 42 23.747 23.262 40.730 1.00 0.00 H new ATOM 0 HE2 TYR A 42 27.408 23.478 38.449 1.00 0.00 H new ATOM 0 HH TYR A 42 27.306 23.816 40.672 1.00 0.00 H new ATOM 580 N GLU A 43 22.186 22.431 33.766 1.00 0.00 N ATOM 581 CA GLU A 43 22.155 22.248 32.322 1.00 0.00 C ATOM 582 C GLU A 43 23.105 23.174 31.560 1.00 0.00 C ATOM 583 O GLU A 43 23.053 24.398 31.682 1.00 0.00 O ATOM 584 CB GLU A 43 20.798 22.518 31.716 1.00 0.00 C ATOM 585 CG GLU A 43 19.606 21.558 31.870 1.00 0.00 C ATOM 586 CD GLU A 43 18.272 22.283 31.613 1.00 0.00 C ATOM 587 OE1 GLU A 43 18.198 23.101 30.672 1.00 0.00 O ATOM 588 OE2 GLU A 43 17.277 22.062 32.336 1.00 0.00 O ATOM 0 H GLU A 43 22.369 23.394 34.047 1.00 0.00 H new ATOM 0 HA GLU A 43 22.449 21.204 32.216 1.00 0.00 H new ATOM 0 HB2 GLU A 43 20.471 23.482 32.106 1.00 0.00 H new ATOM 0 HB3 GLU A 43 20.957 22.645 30.645 1.00 0.00 H new ATOM 0 HG2 GLU A 43 19.712 20.727 31.172 1.00 0.00 H new ATOM 0 HG3 GLU A 43 19.605 21.133 32.874 1.00 0.00 H new ATOM 595 N CYS A 44 23.937 22.571 30.725 1.00 0.00 N ATOM 596 CA CYS A 44 24.872 23.285 29.868 1.00 0.00 C ATOM 597 C CYS A 44 24.200 23.614 28.531 1.00 0.00 C ATOM 598 O CYS A 44 23.678 22.748 27.834 1.00 0.00 O ATOM 599 CB CYS A 44 26.161 22.471 29.759 1.00 0.00 C ATOM 600 SG CYS A 44 26.928 22.224 31.387 1.00 0.00 S ATOM 0 H CYS A 44 23.983 21.557 30.622 1.00 0.00 H new ATOM 0 HA CYS A 44 25.155 24.249 30.291 1.00 0.00 H new ATOM 0 HB2 CYS A 44 25.945 21.503 29.306 1.00 0.00 H new ATOM 0 HB3 CYS A 44 26.861 22.982 29.099 1.00 0.00 H new ATOM 605 N CYS A 45 24.156 24.905 28.207 1.00 0.00 N ATOM 606 CA CYS A 45 23.622 25.440 26.959 1.00 0.00 C ATOM 607 C CYS A 45 24.674 26.352 26.361 1.00 0.00 C ATOM 608 O CYS A 45 25.687 26.689 26.966 1.00 0.00 O ATOM 609 CB CYS A 45 22.330 26.262 27.149 1.00 0.00 C ATOM 610 SG CYS A 45 20.948 25.418 27.949 1.00 0.00 S ATOM 0 H CYS A 45 24.505 25.633 28.831 1.00 0.00 H new ATOM 0 HA CYS A 45 23.377 24.595 26.316 1.00 0.00 H new ATOM 0 HB2 CYS A 45 22.573 27.149 27.734 1.00 0.00 H new ATOM 0 HB3 CYS A 45 21.998 26.607 26.170 1.00 0.00 H new ATOM 615 N LYS A 46 24.424 26.760 25.126 1.00 0.00 N ATOM 616 CA LYS A 46 25.321 27.642 24.373 1.00 0.00 C ATOM 617 C LYS A 46 24.550 28.778 23.691 1.00 0.00 C ATOM 618 O LYS A 46 23.318 28.724 23.607 1.00 0.00 O ATOM 619 CB LYS A 46 26.290 26.793 23.527 1.00 0.00 C ATOM 620 CG LYS A 46 25.981 26.617 22.064 1.00 0.00 C ATOM 621 CD LYS A 46 24.585 26.087 21.861 1.00 0.00 C ATOM 622 CE LYS A 46 23.685 27.131 21.247 1.00 0.00 C ATOM 623 NZ LYS A 46 22.325 27.021 21.828 1.00 0.00 N ATOM 0 H LYS A 46 23.588 26.489 24.609 1.00 0.00 H new ATOM 0 HA LYS A 46 25.985 28.204 25.029 1.00 0.00 H new ATOM 0 HB2 LYS A 46 27.282 27.238 23.608 1.00 0.00 H new ATOM 0 HB3 LYS A 46 26.347 25.802 23.978 1.00 0.00 H new ATOM 0 HG2 LYS A 46 26.088 27.572 21.550 1.00 0.00 H new ATOM 0 HG3 LYS A 46 26.701 25.932 21.617 1.00 0.00 H new ATOM 0 HD2 LYS A 46 24.618 25.208 21.217 1.00 0.00 H new ATOM 0 HD3 LYS A 46 24.173 25.766 22.818 1.00 0.00 H new ATOM 0 HE2 LYS A 46 24.090 28.127 21.429 1.00 0.00 H new ATOM 0 HE3 LYS A 46 23.641 26.997 20.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 21.622 26.991 21.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 22.258 26.151 22.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 22.140 27.844 22.436 1.00 0.00 H new ATOM 637 N GLN A 47 25.277 29.749 23.176 1.00 0.00 N ATOM 638 CA GLN A 47 24.808 30.911 22.415 1.00 0.00 C ATOM 639 C GLN A 47 25.889 31.415 21.460 1.00 0.00 C ATOM 640 O GLN A 47 27.032 30.933 21.584 1.00 0.00 O ATOM 641 CB GLN A 47 24.273 31.998 23.365 1.00 0.00 C ATOM 642 CG GLN A 47 22.780 32.184 23.141 1.00 0.00 C ATOM 643 CD GLN A 47 22.162 33.405 23.809 1.00 0.00 C ATOM 644 OE1 GLN A 47 22.802 34.259 24.407 1.00 0.00 O ATOM 645 NE2 GLN A 47 20.855 33.519 23.774 1.00 0.00 N ATOM 0 H GLN A 47 26.291 29.755 23.282 1.00 0.00 H new ATOM 0 HA GLN A 47 23.970 30.611 21.785 1.00 0.00 H new ATOM 0 HB2 GLN A 47 24.463 31.715 24.400 1.00 0.00 H new ATOM 0 HB3 GLN A 47 24.797 32.938 23.190 1.00 0.00 H new ATOM 0 HG2 GLN A 47 22.597 32.247 22.068 1.00 0.00 H new ATOM 0 HG3 GLN A 47 22.263 31.294 23.501 1.00 0.00 H new ATOM 0 HE21 GLN A 47 20.295 32.822 23.283 1.00 0.00 H new ATOM 0 HE22 GLN A 47 20.399 34.305 24.238 1.00 0.00 H new