USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=9 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 -56:sc= 0.275 USER MOD Single : A 21 THR OG1 : rot 120:sc= 0.248 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0.0661 USER MOD Single : A 32 HIS :FLIP no HD1:sc= -0.126 F(o=-0.93,f=-0.13) USER MOD Single : A 33 LYS NZ :NH3+ -136:sc= 1.1! (180deg=-2.56!) USER MOD Single : A 35 ASN : amide:sc= -1.37 K(o=-1.4,f=-3.5!) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= 0.729 K(o=0.73,f=-5!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -140:sc= 0.966 (180deg=-0.952) USER MOD Single : A 47 GLN : amide:sc= -0.0568 X(o=-0.057,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 30.899 26.312 31.198 1.00 0.00 N ATOM 40 CA CYS A 4 30.625 24.944 30.834 1.00 0.00 C ATOM 41 C CYS A 4 30.543 24.786 29.325 1.00 0.00 C ATOM 42 O CYS A 4 29.857 25.547 28.650 1.00 0.00 O ATOM 43 CB CYS A 4 29.375 24.461 31.508 1.00 0.00 C ATOM 44 SG CYS A 4 29.120 22.683 31.144 1.00 0.00 S ATOM 0 HA CYS A 4 31.452 24.324 31.180 1.00 0.00 H new ATOM 0 HB2 CYS A 4 29.449 24.614 32.585 1.00 0.00 H new ATOM 0 HB3 CYS A 4 28.518 25.039 31.162 1.00 0.00 H new ATOM 49 N ARG A 5 31.296 23.817 28.811 1.00 0.00 N ATOM 50 CA ARG A 5 31.351 23.508 27.398 1.00 0.00 C ATOM 51 C ARG A 5 30.120 22.751 26.891 1.00 0.00 C ATOM 52 O ARG A 5 29.129 22.571 27.589 1.00 0.00 O ATOM 53 CB ARG A 5 32.689 22.900 27.009 1.00 0.00 C ATOM 54 CG ARG A 5 33.115 21.679 27.775 1.00 0.00 C ATOM 55 CD ARG A 5 34.510 21.279 27.291 1.00 0.00 C ATOM 56 NE ARG A 5 35.533 21.382 28.319 1.00 0.00 N ATOM 57 CZ ARG A 5 36.826 21.267 28.093 1.00 0.00 C ATOM 58 NH1 ARG A 5 37.354 20.868 26.973 1.00 0.00 N ATOM 59 NH2 ARG A 5 37.580 21.637 29.071 1.00 0.00 N ATOM 0 H ARG A 5 31.893 23.218 29.381 1.00 0.00 H new ATOM 0 HA ARG A 5 31.298 24.453 26.858 1.00 0.00 H new ATOM 0 HB2 ARG A 5 32.653 22.644 25.950 1.00 0.00 H new ATOM 0 HB3 ARG A 5 33.458 23.663 27.127 1.00 0.00 H new ATOM 0 HG2 ARG A 5 33.128 21.886 28.845 1.00 0.00 H new ATOM 0 HG3 ARG A 5 32.409 20.864 27.616 1.00 0.00 H new ATOM 0 HD2 ARG A 5 34.478 20.253 26.923 1.00 0.00 H new ATOM 0 HD3 ARG A 5 34.788 21.911 26.448 1.00 0.00 H new ATOM 0 HE ARG A 5 35.230 21.555 29.278 1.00 0.00 H new ATOM 0 HH11 ARG A 5 36.754 20.616 26.187 1.00 0.00 H new ATOM 0 HH12 ARG A 5 38.368 20.807 26.880 1.00 0.00 H new ATOM 0 HH21 ARG A 5 37.162 21.985 29.934 1.00 0.00 H new ATOM 0 HH22 ARG A 5 38.595 21.582 28.982 1.00 0.00 H new ATOM 73 N CYS A 6 30.227 22.332 25.644 1.00 0.00 N ATOM 74 CA CYS A 6 29.205 21.637 24.870 1.00 0.00 C ATOM 75 C CYS A 6 29.712 20.286 24.320 1.00 0.00 C ATOM 76 O CYS A 6 30.842 19.865 24.589 1.00 0.00 O ATOM 77 CB CYS A 6 28.732 22.670 23.822 1.00 0.00 C ATOM 78 SG CYS A 6 28.034 24.136 24.602 1.00 0.00 S ATOM 0 H CYS A 6 31.082 22.475 25.107 1.00 0.00 H new ATOM 0 HA CYS A 6 28.350 21.318 25.465 1.00 0.00 H new ATOM 0 HB2 CYS A 6 29.572 22.959 23.190 1.00 0.00 H new ATOM 0 HB3 CYS A 6 27.986 22.213 23.171 1.00 0.00 H new ATOM 218 N LEU A 18 35.381 26.585 27.093 1.00 0.00 N ATOM 219 CA LEU A 18 34.058 26.651 27.694 1.00 0.00 C ATOM 220 C LEU A 18 33.167 27.700 26.986 1.00 0.00 C ATOM 221 O LEU A 18 32.599 28.570 27.629 1.00 0.00 O ATOM 222 CB LEU A 18 34.245 26.884 29.189 1.00 0.00 C ATOM 223 CG LEU A 18 34.965 25.684 29.814 1.00 0.00 C ATOM 224 CD1 LEU A 18 35.316 26.077 31.211 1.00 0.00 C ATOM 225 CD2 LEU A 18 34.018 24.508 29.919 1.00 0.00 C ATOM 0 HA LEU A 18 33.514 25.716 27.563 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.822 27.793 29.355 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.277 27.029 29.668 1.00 0.00 H new ATOM 0 HG LEU A 18 35.832 25.413 29.212 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.833 25.253 31.702 1.00 0.00 H new ATOM 0 HD12 LEU A 18 35.966 26.952 31.190 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.406 26.314 31.762 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.539 23.660 30.364 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.168 24.780 30.544 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.665 24.235 28.925 1.00 0.00 H new ATOM 237 N SER A 19 33.048 27.608 25.653 1.00 0.00 N ATOM 238 CA SER A 19 32.237 28.448 24.743 1.00 0.00 C ATOM 239 C SER A 19 30.742 28.095 24.877 1.00 0.00 C ATOM 240 O SER A 19 30.042 27.775 23.921 1.00 0.00 O ATOM 241 CB SER A 19 32.738 28.279 23.300 1.00 0.00 C ATOM 242 OG SER A 19 31.973 29.078 22.420 1.00 0.00 O ATOM 0 H SER A 19 33.555 26.889 25.137 1.00 0.00 H new ATOM 0 HA SER A 19 32.348 29.497 25.018 1.00 0.00 H new ATOM 0 HB2 SER A 19 33.789 28.560 23.237 1.00 0.00 H new ATOM 0 HB3 SER A 19 32.670 27.232 23.004 1.00 0.00 H new ATOM 0 HG SER A 19 31.025 28.844 22.506 1.00 0.00 H new ATOM 248 N GLY A 20 30.281 28.113 26.113 1.00 0.00 N ATOM 249 CA GLY A 20 28.949 27.799 26.598 1.00 0.00 C ATOM 250 C GLY A 20 28.853 28.229 28.065 1.00 0.00 C ATOM 251 O GLY A 20 29.753 28.867 28.622 1.00 0.00 O ATOM 0 H GLY A 20 30.895 28.376 26.884 1.00 0.00 H new ATOM 0 HA2 GLY A 20 28.197 28.316 26.002 1.00 0.00 H new ATOM 0 HA3 GLY A 20 28.753 26.731 26.503 1.00 0.00 H new ATOM 255 N THR A 21 27.749 27.917 28.733 1.00 0.00 N ATOM 256 CA THR A 21 27.513 28.325 30.119 1.00 0.00 C ATOM 257 C THR A 21 26.503 27.395 30.759 1.00 0.00 C ATOM 258 O THR A 21 25.519 27.032 30.116 1.00 0.00 O ATOM 259 CB THR A 21 26.932 29.740 30.142 1.00 0.00 C ATOM 260 OG1 THR A 21 27.788 30.642 29.478 1.00 0.00 O ATOM 261 CG2 THR A 21 26.741 30.325 31.525 1.00 0.00 C ATOM 0 H THR A 21 26.987 27.372 28.330 1.00 0.00 H new ATOM 0 HA THR A 21 28.457 28.291 30.662 1.00 0.00 H new ATOM 0 HB THR A 21 25.961 29.626 29.660 1.00 0.00 H new ATOM 0 HG1 THR A 21 27.313 31.049 28.724 1.00 0.00 H new ATOM 0 HG21 THR A 21 26.325 31.329 31.441 1.00 0.00 H new ATOM 0 HG22 THR A 21 26.058 29.696 32.095 1.00 0.00 H new ATOM 0 HG23 THR A 21 27.703 30.372 32.036 1.00 0.00 H new ATOM 269 N VAL A 22 26.741 26.997 32.006 1.00 0.00 N ATOM 270 CA VAL A 22 25.810 26.189 32.735 1.00 0.00 C ATOM 271 C VAL A 22 24.933 27.106 33.539 1.00 0.00 C ATOM 272 O VAL A 22 25.335 28.106 34.140 1.00 0.00 O ATOM 273 CB VAL A 22 26.391 25.036 33.513 1.00 0.00 C ATOM 274 CG1 VAL A 22 27.481 25.395 34.448 1.00 0.00 C ATOM 275 CG2 VAL A 22 25.257 24.315 34.225 1.00 0.00 C ATOM 0 H VAL A 22 27.587 27.233 32.525 1.00 0.00 H new ATOM 0 HA VAL A 22 25.207 25.642 32.011 1.00 0.00 H new ATOM 0 HB VAL A 22 26.878 24.378 32.793 1.00 0.00 H new ATOM 0 HG11 VAL A 22 27.832 24.499 34.959 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.305 25.841 33.892 1.00 0.00 H new ATOM 0 HG13 VAL A 22 27.110 26.110 35.182 1.00 0.00 H new ATOM 0 HG21 VAL A 22 25.659 23.477 34.794 1.00 0.00 H new ATOM 0 HG22 VAL A 22 24.755 25.006 34.903 1.00 0.00 H new ATOM 0 HG23 VAL A 22 24.543 23.945 33.490 1.00 0.00 H new ATOM 285 N TRP A 23 23.695 26.721 33.473 1.00 0.00 N ATOM 286 CA TRP A 23 22.508 27.268 34.069 1.00 0.00 C ATOM 287 C TRP A 23 21.948 26.116 34.858 1.00 0.00 C ATOM 288 O TRP A 23 21.727 25.003 34.373 1.00 0.00 O ATOM 289 CB TRP A 23 21.525 27.754 33.018 1.00 0.00 C ATOM 290 CG TRP A 23 22.173 28.470 31.889 1.00 0.00 C ATOM 291 CD1 TRP A 23 22.578 27.891 30.736 1.00 0.00 C ATOM 292 CD2 TRP A 23 22.602 29.861 31.836 1.00 0.00 C ATOM 293 NE1 TRP A 23 23.227 28.837 29.966 1.00 0.00 N ATOM 294 CE2 TRP A 23 23.229 30.065 30.582 1.00 0.00 C ATOM 295 CE3 TRP A 23 22.531 30.971 32.704 1.00 0.00 C ATOM 296 CZ2 TRP A 23 23.711 31.309 30.201 1.00 0.00 C ATOM 297 CZ3 TRP A 23 22.959 32.252 32.301 1.00 0.00 C ATOM 298 CH2 TRP A 23 23.530 32.421 31.027 1.00 0.00 C ATOM 0 H TRP A 23 23.460 25.897 32.920 1.00 0.00 H new ATOM 0 HA TRP A 23 22.712 28.143 34.686 1.00 0.00 H new ATOM 0 HB2 TRP A 23 20.971 26.900 32.627 1.00 0.00 H new ATOM 0 HB3 TRP A 23 20.799 28.416 33.489 1.00 0.00 H new ATOM 0 HD1 TRP A 23 22.420 26.858 30.462 1.00 0.00 H new ATOM 0 HE1 TRP A 23 23.650 28.648 29.057 1.00 0.00 H new ATOM 0 HE3 TRP A 23 22.139 30.836 33.701 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 24.229 31.418 29.260 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 22.849 33.097 32.965 1.00 0.00 H new ATOM 0 HH2 TRP A 23 23.826 33.403 30.690 1.00 0.00 H new ATOM 309 N VAL A 24 21.939 26.356 36.146 1.00 0.00 N ATOM 310 CA VAL A 24 21.508 25.383 37.112 1.00 0.00 C ATOM 311 C VAL A 24 20.016 25.485 37.296 1.00 0.00 C ATOM 312 O VAL A 24 19.448 26.576 37.262 1.00 0.00 O ATOM 313 CB VAL A 24 22.348 25.615 38.356 1.00 0.00 C ATOM 314 CG1 VAL A 24 21.715 24.840 39.524 1.00 0.00 C ATOM 315 CG2 VAL A 24 23.845 25.542 37.938 1.00 0.00 C ATOM 0 H VAL A 24 22.234 27.243 36.555 1.00 0.00 H new ATOM 0 HA VAL A 24 21.666 24.350 36.802 1.00 0.00 H new ATOM 0 HB VAL A 24 22.352 26.603 38.817 1.00 0.00 H new ATOM 0 HG11 VAL A 24 22.306 24.995 40.427 1.00 0.00 H new ATOM 0 HG12 VAL A 24 20.699 25.198 39.690 1.00 0.00 H new ATOM 0 HG13 VAL A 24 21.691 23.777 39.285 1.00 0.00 H new ATOM 0 HG21 VAL A 24 24.475 25.705 38.812 1.00 0.00 H new ATOM 0 HG22 VAL A 24 24.057 24.560 37.516 1.00 0.00 H new ATOM 0 HG23 VAL A 24 24.053 26.310 37.193 1.00 0.00 H new ATOM 325 N GLY A 25 19.393 24.334 37.485 1.00 0.00 N ATOM 326 CA GLY A 25 17.955 24.325 37.616 1.00 0.00 C ATOM 327 C GLY A 25 17.323 24.281 36.214 1.00 0.00 C ATOM 328 O GLY A 25 16.571 23.346 35.943 1.00 0.00 O ATOM 0 H GLY A 25 19.847 23.423 37.549 1.00 0.00 H new ATOM 0 HA2 GLY A 25 17.636 23.462 38.200 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.620 25.213 38.152 1.00 0.00 H new ATOM 332 N SER A 26 17.691 25.210 35.309 1.00 0.00 N ATOM 333 CA SER A 26 17.249 25.298 33.906 1.00 0.00 C ATOM 334 C SER A 26 18.054 26.276 33.024 1.00 0.00 C ATOM 335 O SER A 26 18.529 27.284 33.529 1.00 0.00 O ATOM 336 CB SER A 26 15.793 25.773 33.866 1.00 0.00 C ATOM 337 OG SER A 26 15.679 27.183 34.071 1.00 0.00 O ATOM 0 H SER A 26 18.340 25.959 35.552 1.00 0.00 H new ATOM 0 HA SER A 26 17.395 24.295 33.504 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.353 25.511 32.904 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.221 25.249 34.631 1.00 0.00 H new ATOM 0 HG SER A 26 14.735 27.443 34.036 1.00 0.00 H new ATOM 343 N CYS A 27 18.089 26.054 31.701 1.00 0.00 N ATOM 344 CA CYS A 27 18.745 26.901 30.686 1.00 0.00 C ATOM 345 C CYS A 27 18.184 28.332 30.661 1.00 0.00 C ATOM 346 O CYS A 27 17.013 28.565 30.946 1.00 0.00 O ATOM 347 CB CYS A 27 18.489 26.291 29.296 1.00 0.00 C ATOM 348 SG CYS A 27 19.517 26.819 27.898 1.00 0.00 S ATOM 0 H CYS A 27 17.638 25.238 31.287 1.00 0.00 H new ATOM 0 HA CYS A 27 19.805 26.944 30.937 1.00 0.00 H new ATOM 0 HB2 CYS A 27 18.590 25.210 29.388 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.450 26.493 29.035 1.00 0.00 H new ATOM 353 N ALA A 28 19.050 29.254 30.261 1.00 0.00 N ATOM 354 CA ALA A 28 18.750 30.664 30.096 1.00 0.00 C ATOM 355 C ALA A 28 17.795 30.857 28.901 1.00 0.00 C ATOM 356 O ALA A 28 17.984 30.282 27.829 1.00 0.00 O ATOM 357 CB ALA A 28 20.086 31.361 29.890 1.00 0.00 C ATOM 0 H ALA A 28 20.018 29.027 30.034 1.00 0.00 H new ATOM 0 HA ALA A 28 18.243 31.087 30.963 1.00 0.00 H new ATOM 0 HB1 ALA A 28 19.922 32.431 29.759 1.00 0.00 H new ATOM 0 HB2 ALA A 28 20.721 31.195 30.760 1.00 0.00 H new ATOM 0 HB3 ALA A 28 20.574 30.958 29.003 1.00 0.00 H new ATOM 363 N SER A 29 16.792 31.714 29.083 1.00 0.00 N ATOM 364 CA SER A 29 15.688 32.086 28.177 1.00 0.00 C ATOM 365 C SER A 29 15.923 31.900 26.672 1.00 0.00 C ATOM 366 O SER A 29 15.283 31.059 26.041 1.00 0.00 O ATOM 367 CB SER A 29 15.292 33.542 28.460 1.00 0.00 C ATOM 368 OG SER A 29 16.418 34.408 28.412 1.00 0.00 O ATOM 0 H SER A 29 16.718 32.225 29.963 1.00 0.00 H new ATOM 0 HA SER A 29 14.893 31.375 28.403 1.00 0.00 H new ATOM 0 HB2 SER A 29 14.551 33.867 27.730 1.00 0.00 H new ATOM 0 HB3 SER A 29 14.823 33.608 29.442 1.00 0.00 H new ATOM 0 HG SER A 29 16.132 35.327 28.595 1.00 0.00 H new ATOM 374 N GLY A 30 16.822 32.711 26.116 1.00 0.00 N ATOM 375 CA GLY A 30 17.174 32.765 24.696 1.00 0.00 C ATOM 376 C GLY A 30 18.303 31.840 24.242 1.00 0.00 C ATOM 377 O GLY A 30 18.840 32.053 23.157 1.00 0.00 O ATOM 0 H GLY A 30 17.352 33.383 26.671 1.00 0.00 H new ATOM 0 HA2 GLY A 30 16.283 32.529 24.114 1.00 0.00 H new ATOM 0 HA3 GLY A 30 17.452 33.790 24.451 1.00 0.00 H new ATOM 381 N TRP A 31 18.756 30.918 25.085 1.00 0.00 N ATOM 382 CA TRP A 31 19.796 29.954 24.736 1.00 0.00 C ATOM 383 C TRP A 31 19.179 28.607 24.339 1.00 0.00 C ATOM 384 O TRP A 31 17.964 28.439 24.332 1.00 0.00 O ATOM 385 CB TRP A 31 20.755 29.779 25.916 1.00 0.00 C ATOM 386 CG TRP A 31 21.465 30.987 26.461 1.00 0.00 C ATOM 387 CD1 TRP A 31 20.968 32.203 26.801 1.00 0.00 C ATOM 388 CD2 TRP A 31 22.884 31.070 26.750 1.00 0.00 C ATOM 389 NE1 TRP A 31 22.011 33.052 27.142 1.00 0.00 N ATOM 390 CE2 TRP A 31 23.224 32.408 27.083 1.00 0.00 C ATOM 391 CE3 TRP A 31 23.939 30.149 26.669 1.00 0.00 C ATOM 392 CZ2 TRP A 31 24.559 32.809 27.256 1.00 0.00 C ATOM 393 CZ3 TRP A 31 25.263 30.504 26.970 1.00 0.00 C ATOM 394 CH2 TRP A 31 25.584 31.842 27.231 1.00 0.00 C ATOM 0 H TRP A 31 18.409 30.817 26.039 1.00 0.00 H new ATOM 0 HA TRP A 31 20.353 30.333 23.879 1.00 0.00 H new ATOM 0 HB2 TRP A 31 20.192 29.331 26.735 1.00 0.00 H new ATOM 0 HB3 TRP A 31 21.515 29.056 25.619 1.00 0.00 H new ATOM 0 HD1 TRP A 31 19.921 32.469 26.805 1.00 0.00 H new ATOM 0 HE1 TRP A 31 21.893 34.031 27.404 1.00 0.00 H new ATOM 0 HE3 TRP A 31 23.726 29.135 26.365 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 24.798 33.851 27.407 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 26.033 29.747 27.000 1.00 0.00 H new ATOM 0 HH2 TRP A 31 26.609 32.131 27.412 1.00 0.00 H new ATOM 405 N HIS A 32 20.016 27.638 23.951 1.00 0.00 N ATOM 406 CA HIS A 32 19.537 26.290 23.602 1.00 0.00 C ATOM 407 C HIS A 32 20.613 25.273 23.952 1.00 0.00 C ATOM 408 O HIS A 32 21.796 25.626 24.073 1.00 0.00 O ATOM 409 CB HIS A 32 19.188 26.088 22.105 1.00 0.00 C ATOM 410 CG HIS A 32 18.406 27.158 21.377 1.00 0.00 C ATOM 411 ND1 HIS A 32 18.798 28.457 21.214 1.00 0.00 N flip ATOM 412 CD2 HIS A 32 17.296 26.967 20.577 1.00 0.00 C flip ATOM 413 CE1 HIS A 32 17.934 29.060 20.303 1.00 0.00 C flip ATOM 414 NE2 HIS A 32 17.023 28.134 19.971 1.00 0.00 N flip ATOM 0 H HIS A 32 21.026 27.759 23.870 1.00 0.00 H new ATOM 0 HA HIS A 32 18.616 26.157 24.170 1.00 0.00 H new ATOM 0 HB2 HIS A 32 20.125 25.943 21.567 1.00 0.00 H new ATOM 0 HB3 HIS A 32 18.626 25.158 22.022 1.00 0.00 H new ATOM 0 HD2 HIS A 32 16.746 26.045 20.460 1.00 0.00 H new ATOM 0 HE1 HIS A 32 17.987 30.074 19.936 1.00 0.00 H new ATOM 0 HE2 HIS A 32 16.233 28.294 19.346 1.00 0.00 H new ATOM 422 N LYS A 33 20.205 24.005 24.051 1.00 0.00 N ATOM 423 CA LYS A 33 21.085 22.875 24.329 1.00 0.00 C ATOM 424 C LYS A 33 22.118 22.673 23.251 1.00 0.00 C ATOM 425 O LYS A 33 21.789 22.506 22.078 1.00 0.00 O ATOM 426 CB LYS A 33 20.298 21.552 24.462 1.00 0.00 C ATOM 427 CG LYS A 33 20.340 21.095 25.894 1.00 0.00 C ATOM 428 CD LYS A 33 19.468 22.078 26.666 1.00 0.00 C ATOM 429 CE LYS A 33 19.534 21.640 28.090 1.00 0.00 C ATOM 430 NZ LYS A 33 18.906 20.315 28.239 1.00 0.00 N ATOM 0 H LYS A 33 19.229 23.733 23.937 1.00 0.00 H new ATOM 0 HA LYS A 33 21.575 23.123 25.271 1.00 0.00 H new ATOM 0 HB2 LYS A 33 19.266 21.695 24.143 1.00 0.00 H new ATOM 0 HB3 LYS A 33 20.730 20.791 23.812 1.00 0.00 H new ATOM 0 HG2 LYS A 33 19.963 20.077 25.991 1.00 0.00 H new ATOM 0 HG3 LYS A 33 21.361 21.094 26.275 1.00 0.00 H new ATOM 0 HD2 LYS A 33 19.833 23.099 26.553 1.00 0.00 H new ATOM 0 HD3 LYS A 33 18.442 22.064 26.299 1.00 0.00 H new ATOM 0 HE2 LYS A 33 20.572 21.598 28.419 1.00 0.00 H new ATOM 0 HE3 LYS A 33 19.027 22.366 28.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 18.300 20.311 29.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 18.330 20.108 27.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 19.645 19.590 28.340 1.00 0.00 H new ATOM 444 N CYS A 34 23.365 22.700 23.682 1.00 0.00 N ATOM 445 CA CYS A 34 24.498 22.470 22.836 1.00 0.00 C ATOM 446 C CYS A 34 24.971 21.000 22.981 1.00 0.00 C ATOM 447 O CYS A 34 26.050 20.667 22.483 1.00 0.00 O ATOM 448 CB CYS A 34 25.534 23.507 23.216 1.00 0.00 C ATOM 449 SG CYS A 34 26.149 23.469 24.916 1.00 0.00 S ATOM 0 H CYS A 34 23.613 22.888 24.653 1.00 0.00 H new ATOM 0 HA CYS A 34 24.273 22.586 21.776 1.00 0.00 H new ATOM 0 HB2 CYS A 34 26.386 23.396 22.545 1.00 0.00 H new ATOM 0 HB3 CYS A 34 25.109 24.494 23.032 1.00 0.00 H new ATOM 454 N ASN A 35 24.205 20.125 23.664 1.00 0.00 N ATOM 455 CA ASN A 35 24.586 18.721 23.855 1.00 0.00 C ATOM 456 C ASN A 35 23.376 17.824 24.184 1.00 0.00 C ATOM 457 O ASN A 35 22.280 18.333 24.418 1.00 0.00 O ATOM 458 CB ASN A 35 25.683 18.661 24.939 1.00 0.00 C ATOM 459 CG ASN A 35 25.275 19.282 26.267 1.00 0.00 C ATOM 460 OD1 ASN A 35 24.481 20.204 26.376 1.00 0.00 O ATOM 461 ND2 ASN A 35 25.743 18.751 27.354 1.00 0.00 N ATOM 0 H ASN A 35 23.314 20.374 24.093 1.00 0.00 H new ATOM 0 HA ASN A 35 24.983 18.322 22.922 1.00 0.00 H new ATOM 0 HB2 ASN A 35 25.958 17.620 25.106 1.00 0.00 H new ATOM 0 HB3 ASN A 35 26.573 19.170 24.569 1.00 0.00 H new ATOM 0 HD21 ASN A 35 25.446 19.105 28.263 1.00 0.00 H new ATOM 0 HD22 ASN A 35 26.408 17.979 27.299 1.00 0.00 H new ATOM 468 N ASP A 36 23.583 16.497 24.164 1.00 0.00 N ATOM 469 CA ASP A 36 22.555 15.486 24.503 1.00 0.00 C ATOM 470 C ASP A 36 22.245 15.498 25.999 1.00 0.00 C ATOM 471 O ASP A 36 21.093 15.527 26.421 1.00 0.00 O ATOM 472 CB ASP A 36 23.012 14.098 24.027 1.00 0.00 C ATOM 473 CG ASP A 36 21.874 13.059 23.988 1.00 0.00 C ATOM 474 OD1 ASP A 36 20.983 13.164 23.105 1.00 0.00 O ATOM 475 OD2 ASP A 36 21.914 12.089 24.785 1.00 0.00 O ATOM 0 H ASP A 36 24.481 16.085 23.909 1.00 0.00 H new ATOM 0 HA ASP A 36 21.629 15.736 23.985 1.00 0.00 H new ATOM 0 HB2 ASP A 36 23.446 14.188 23.031 1.00 0.00 H new ATOM 0 HB3 ASP A 36 23.801 13.737 24.687 1.00 0.00 H new ATOM 480 N GLU A 37 23.313 15.401 26.780 1.00 0.00 N ATOM 481 CA GLU A 37 23.317 15.458 28.233 1.00 0.00 C ATOM 482 C GLU A 37 23.336 16.950 28.600 1.00 0.00 C ATOM 483 O GLU A 37 23.206 17.821 27.743 1.00 0.00 O ATOM 484 CB GLU A 37 24.520 14.709 28.816 1.00 0.00 C ATOM 485 CG GLU A 37 25.837 15.302 28.299 1.00 0.00 C ATOM 486 CD GLU A 37 26.692 16.083 29.308 1.00 0.00 C ATOM 487 OE1 GLU A 37 26.646 15.827 30.537 1.00 0.00 O ATOM 488 OE2 GLU A 37 27.416 16.986 28.837 1.00 0.00 O ATOM 0 H GLU A 37 24.249 15.274 26.395 1.00 0.00 H new ATOM 0 HA GLU A 37 22.438 14.968 28.653 1.00 0.00 H new ATOM 0 HB2 GLU A 37 24.495 14.763 29.904 1.00 0.00 H new ATOM 0 HB3 GLU A 37 24.461 13.654 28.548 1.00 0.00 H new ATOM 0 HG2 GLU A 37 26.442 14.488 27.900 1.00 0.00 H new ATOM 0 HG3 GLU A 37 25.606 15.965 27.465 1.00 0.00 H new ATOM 495 N TYR A 38 23.586 17.300 29.854 1.00 0.00 N ATOM 496 CA TYR A 38 23.640 18.692 30.277 1.00 0.00 C ATOM 497 C TYR A 38 24.642 18.869 31.396 1.00 0.00 C ATOM 498 O TYR A 38 25.538 19.696 31.295 1.00 0.00 O ATOM 499 CB TYR A 38 22.283 19.141 30.783 1.00 0.00 C ATOM 500 CG TYR A 38 21.140 18.263 30.428 1.00 0.00 C ATOM 501 CD1 TYR A 38 20.689 18.287 29.105 1.00 0.00 C ATOM 502 CD2 TYR A 38 20.727 17.290 31.346 1.00 0.00 C ATOM 503 CE1 TYR A 38 19.841 17.257 28.668 1.00 0.00 C ATOM 504 CE2 TYR A 38 19.866 16.276 30.910 1.00 0.00 C ATOM 505 CZ TYR A 38 19.417 16.251 29.568 1.00 0.00 C ATOM 506 OH TYR A 38 18.603 15.253 29.140 1.00 0.00 O ATOM 0 H TYR A 38 23.756 16.630 30.604 1.00 0.00 H new ATOM 0 HA TYR A 38 23.937 19.290 29.415 1.00 0.00 H new ATOM 0 HB2 TYR A 38 22.330 19.224 31.869 1.00 0.00 H new ATOM 0 HB3 TYR A 38 22.084 20.140 30.395 1.00 0.00 H new ATOM 0 HD1 TYR A 38 20.986 19.080 28.434 1.00 0.00 H new ATOM 0 HD2 TYR A 38 21.066 17.321 32.371 1.00 0.00 H new ATOM 0 HE1 TYR A 38 19.511 17.232 27.640 1.00 0.00 H new ATOM 0 HE2 TYR A 38 19.543 15.510 31.600 1.00 0.00 H new ATOM 0 HH TYR A 38 18.409 14.647 29.885 1.00 0.00 H new ATOM 516 N ASN A 39 24.401 18.120 32.478 1.00 0.00 N ATOM 517 CA ASN A 39 25.123 18.095 33.732 1.00 0.00 C ATOM 518 C ASN A 39 24.462 17.231 34.823 1.00 0.00 C ATOM 519 O ASN A 39 23.337 16.756 34.707 1.00 0.00 O ATOM 520 CB ASN A 39 25.361 19.525 34.261 1.00 0.00 C ATOM 521 CG ASN A 39 26.818 19.754 34.621 1.00 0.00 C ATOM 522 OD1 ASN A 39 27.439 18.961 35.316 1.00 0.00 O ATOM 523 ND2 ASN A 39 27.382 20.846 34.170 1.00 0.00 N ATOM 0 H ASN A 39 23.623 17.460 32.487 1.00 0.00 H new ATOM 0 HA ASN A 39 26.078 17.622 33.504 1.00 0.00 H new ATOM 0 HB2 ASN A 39 25.055 20.248 33.505 1.00 0.00 H new ATOM 0 HB3 ASN A 39 24.738 19.697 35.138 1.00 0.00 H new ATOM 0 HD21 ASN A 39 28.356 21.048 34.397 1.00 0.00 H new ATOM 0 HD22 ASN A 39 26.848 21.495 33.592 1.00 0.00 H new ATOM 530 N ILE A 40 25.185 17.149 35.942 1.00 0.00 N ATOM 531 CA ILE A 40 24.941 16.507 37.233 1.00 0.00 C ATOM 532 C ILE A 40 23.562 16.771 37.868 1.00 0.00 C ATOM 533 O ILE A 40 22.918 15.909 38.462 1.00 0.00 O ATOM 534 CB ILE A 40 26.050 17.089 38.145 1.00 0.00 C ATOM 535 CG1 ILE A 40 26.079 16.530 39.564 1.00 0.00 C ATOM 536 CG2 ILE A 40 25.905 18.600 38.317 1.00 0.00 C ATOM 537 CD1 ILE A 40 26.141 15.012 39.491 1.00 0.00 C ATOM 0 H ILE A 40 26.097 17.604 35.962 1.00 0.00 H new ATOM 0 HA ILE A 40 24.954 15.425 37.104 1.00 0.00 H new ATOM 0 HB ILE A 40 26.963 16.804 37.621 1.00 0.00 H new ATOM 0 HG12 ILE A 40 26.942 16.918 40.105 1.00 0.00 H new ATOM 0 HG13 ILE A 40 25.191 16.846 40.112 1.00 0.00 H new ATOM 0 HG21 ILE A 40 26.701 18.971 38.963 1.00 0.00 H new ATOM 0 HG22 ILE A 40 25.972 19.085 37.343 1.00 0.00 H new ATOM 0 HG23 ILE A 40 24.938 18.824 38.768 1.00 0.00 H new ATOM 0 HD11 ILE A 40 26.162 14.600 40.500 1.00 0.00 H new ATOM 0 HD12 ILE A 40 25.264 14.637 38.964 1.00 0.00 H new ATOM 0 HD13 ILE A 40 27.042 14.710 38.957 1.00 0.00 H new ATOM 549 N ALA A 41 23.166 18.022 37.699 1.00 0.00 N ATOM 550 CA ALA A 41 21.977 18.676 38.193 1.00 0.00 C ATOM 551 C ALA A 41 21.420 19.705 37.191 1.00 0.00 C ATOM 552 O ALA A 41 20.225 19.818 36.919 1.00 0.00 O ATOM 553 CB ALA A 41 22.422 19.417 39.457 1.00 0.00 C ATOM 0 H ALA A 41 23.735 18.669 37.153 1.00 0.00 H new ATOM 0 HA ALA A 41 21.189 17.944 38.368 1.00 0.00 H new ATOM 0 HB1 ALA A 41 21.570 19.940 39.891 1.00 0.00 H new ATOM 0 HB2 ALA A 41 22.815 18.701 40.179 1.00 0.00 H new ATOM 0 HB3 ALA A 41 23.199 20.138 39.202 1.00 0.00 H new ATOM 559 N TYR A 42 22.372 20.502 36.721 1.00 0.00 N ATOM 560 CA TYR A 42 22.323 21.629 35.822 1.00 0.00 C ATOM 561 C TYR A 42 22.175 21.315 34.331 1.00 0.00 C ATOM 562 O TYR A 42 21.951 20.178 33.939 1.00 0.00 O ATOM 563 CB TYR A 42 23.668 22.307 35.932 1.00 0.00 C ATOM 564 CG TYR A 42 24.421 22.392 37.207 1.00 0.00 C ATOM 565 CD1 TYR A 42 23.746 22.420 38.418 1.00 0.00 C ATOM 566 CD2 TYR A 42 25.789 22.678 37.142 1.00 0.00 C ATOM 567 CE1 TYR A 42 24.452 22.659 39.590 1.00 0.00 C ATOM 568 CE2 TYR A 42 26.516 22.903 38.318 1.00 0.00 C ATOM 569 CZ TYR A 42 25.846 22.887 39.563 1.00 0.00 C ATOM 570 OH TYR A 42 26.514 23.150 40.712 1.00 0.00 O ATOM 0 H TYR A 42 23.336 20.339 37.012 1.00 0.00 H new ATOM 0 HA TYR A 42 21.443 22.200 36.117 1.00 0.00 H new ATOM 0 HB2 TYR A 42 24.325 21.813 35.216 1.00 0.00 H new ATOM 0 HB3 TYR A 42 23.529 23.331 35.584 1.00 0.00 H new ATOM 0 HD1 TYR A 42 22.679 22.257 38.450 1.00 0.00 H new ATOM 0 HD2 TYR A 42 26.285 22.725 36.184 1.00 0.00 H new ATOM 0 HE1 TYR A 42 23.928 22.671 40.534 1.00 0.00 H new ATOM 0 HE2 TYR A 42 27.579 23.087 38.274 1.00 0.00 H new ATOM 0 HH TYR A 42 27.465 23.281 40.515 1.00 0.00 H new ATOM 580 N GLU A 43 22.397 22.355 33.523 1.00 0.00 N ATOM 581 CA GLU A 43 22.374 22.292 32.073 1.00 0.00 C ATOM 582 C GLU A 43 23.301 23.286 31.380 1.00 0.00 C ATOM 583 O GLU A 43 23.221 24.501 31.556 1.00 0.00 O ATOM 584 CB GLU A 43 21.014 22.551 31.469 1.00 0.00 C ATOM 585 CG GLU A 43 19.866 21.547 31.654 1.00 0.00 C ATOM 586 CD GLU A 43 18.515 22.061 31.134 1.00 0.00 C ATOM 587 OE1 GLU A 43 18.204 23.270 31.226 1.00 0.00 O ATOM 588 OE2 GLU A 43 17.802 21.227 30.527 1.00 0.00 O ATOM 0 H GLU A 43 22.603 23.289 33.878 1.00 0.00 H new ATOM 0 HA GLU A 43 22.702 21.267 31.902 1.00 0.00 H new ATOM 0 HB2 GLU A 43 20.668 23.508 31.859 1.00 0.00 H new ATOM 0 HB3 GLU A 43 21.159 22.677 30.396 1.00 0.00 H new ATOM 0 HG2 GLU A 43 20.117 20.621 31.137 1.00 0.00 H new ATOM 0 HG3 GLU A 43 19.771 21.306 32.713 1.00 0.00 H new ATOM 595 N CYS A 44 24.175 22.749 30.547 1.00 0.00 N ATOM 596 CA CYS A 44 25.114 23.508 29.741 1.00 0.00 C ATOM 597 C CYS A 44 24.470 23.885 28.404 1.00 0.00 C ATOM 598 O CYS A 44 24.064 23.034 27.616 1.00 0.00 O ATOM 599 CB CYS A 44 26.417 22.707 29.624 1.00 0.00 C ATOM 600 SG CYS A 44 27.125 22.335 31.257 1.00 0.00 S ATOM 0 H CYS A 44 24.253 21.741 30.409 1.00 0.00 H new ATOM 0 HA CYS A 44 25.373 24.457 30.210 1.00 0.00 H new ATOM 0 HB2 CYS A 44 26.226 21.776 29.090 1.00 0.00 H new ATOM 0 HB3 CYS A 44 27.139 23.271 29.034 1.00 0.00 H new ATOM 605 N CYS A 45 24.267 25.185 28.191 1.00 0.00 N ATOM 606 CA CYS A 45 23.720 25.752 26.957 1.00 0.00 C ATOM 607 C CYS A 45 24.772 26.678 26.366 1.00 0.00 C ATOM 608 O CYS A 45 25.756 27.049 27.001 1.00 0.00 O ATOM 609 CB CYS A 45 22.410 26.513 27.196 1.00 0.00 C ATOM 610 SG CYS A 45 21.070 25.509 27.865 1.00 0.00 S ATOM 0 H CYS A 45 24.485 25.893 28.892 1.00 0.00 H new ATOM 0 HA CYS A 45 23.482 24.942 26.268 1.00 0.00 H new ATOM 0 HB2 CYS A 45 22.604 27.339 27.881 1.00 0.00 H new ATOM 0 HB3 CYS A 45 22.082 26.951 26.253 1.00 0.00 H new ATOM 615 N LYS A 46 24.501 27.116 25.147 1.00 0.00 N ATOM 616 CA LYS A 46 25.347 28.049 24.405 1.00 0.00 C ATOM 617 C LYS A 46 24.542 29.185 23.795 1.00 0.00 C ATOM 618 O LYS A 46 23.311 29.096 23.760 1.00 0.00 O ATOM 619 CB LYS A 46 26.293 27.250 23.515 1.00 0.00 C ATOM 620 CG LYS A 46 25.949 27.096 22.064 1.00 0.00 C ATOM 621 CD LYS A 46 24.555 26.554 21.894 1.00 0.00 C ATOM 622 CE LYS A 46 23.643 27.579 21.272 1.00 0.00 C ATOM 623 NZ LYS A 46 22.310 27.498 21.916 1.00 0.00 N ATOM 0 H LYS A 46 23.669 26.829 24.631 1.00 0.00 H new ATOM 0 HA LYS A 46 26.013 28.615 25.056 1.00 0.00 H new ATOM 0 HB2 LYS A 46 27.277 27.715 23.575 1.00 0.00 H new ATOM 0 HB3 LYS A 46 26.386 26.251 23.942 1.00 0.00 H new ATOM 0 HG2 LYS A 46 26.032 28.060 21.563 1.00 0.00 H new ATOM 0 HG3 LYS A 46 26.664 26.426 21.586 1.00 0.00 H new ATOM 0 HD2 LYS A 46 24.583 25.662 21.269 1.00 0.00 H new ATOM 0 HD3 LYS A 46 24.159 26.252 22.863 1.00 0.00 H new ATOM 0 HE2 LYS A 46 24.060 28.578 21.396 1.00 0.00 H new ATOM 0 HE3 LYS A 46 23.554 27.402 20.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 21.569 27.611 21.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 22.204 26.573 22.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 22.221 28.253 22.626 1.00 0.00 H new ATOM 637 N GLN A 47 25.221 30.200 23.302 1.00 0.00 N ATOM 638 CA GLN A 47 24.652 31.372 22.629 1.00 0.00 C ATOM 639 C GLN A 47 25.665 32.105 21.751 1.00 0.00 C ATOM 640 O GLN A 47 26.873 31.843 21.915 1.00 0.00 O ATOM 641 CB GLN A 47 24.067 32.323 23.688 1.00 0.00 C ATOM 642 CG GLN A 47 22.683 32.746 23.247 1.00 0.00 C ATOM 643 CD GLN A 47 22.082 33.877 24.054 1.00 0.00 C ATOM 644 OE1 GLN A 47 22.752 34.757 24.578 1.00 0.00 O ATOM 645 NE2 GLN A 47 20.776 33.893 24.169 1.00 0.00 N ATOM 0 H GLN A 47 26.239 30.241 23.358 1.00 0.00 H new ATOM 0 HA GLN A 47 23.867 31.023 21.959 1.00 0.00 H new ATOM 0 HB2 GLN A 47 24.020 31.826 24.657 1.00 0.00 H new ATOM 0 HB3 GLN A 47 24.709 33.196 23.808 1.00 0.00 H new ATOM 0 HG2 GLN A 47 22.726 33.047 22.200 1.00 0.00 H new ATOM 0 HG3 GLN A 47 22.019 31.884 23.304 1.00 0.00 H new ATOM 0 HE21 GLN A 47 20.217 33.160 23.733 1.00 0.00 H new ATOM 0 HE22 GLN A 47 20.319 34.638 24.695 1.00 0.00 H new