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= 0.0451 USER MOD Single : A 21 THR OG1 : rot 128:sc= 0.477 USER MOD Single : A 26 SER OG : rot 180:sc= -0.0717 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -0.709 X(o=-0.71,f=-0.25) USER MOD Single : A 33 LYS NZ :NH3+ -106:sc= 0.339! (180deg=-2.8!) USER MOD Single : A 35 ASN : amide:sc= -1.26 K(o=-1.3,f=-2.9!) USER MOD Single : A 38 TYR OH : rot 45:sc= 0.483 USER MOD Single : A 39 ASN : amide:sc= -0.576 K(o=-0.58,f=-7!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -147:sc= 0.656 (180deg=-0.756) USER MOD Single : A 47 GLN : amide:sc= -0.331 K(o=-0.33,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 31.101 25.882 31.536 1.00 0.00 N ATOM 40 CA CYS A 4 30.738 24.507 31.224 1.00 0.00 C ATOM 41 C CYS A 4 30.819 24.212 29.737 1.00 0.00 C ATOM 42 O CYS A 4 30.253 24.934 28.926 1.00 0.00 O ATOM 43 CB CYS A 4 29.355 24.266 31.788 1.00 0.00 C ATOM 44 SG CYS A 4 28.608 22.647 31.423 1.00 0.00 S ATOM 0 HA CYS A 4 31.450 23.819 31.681 1.00 0.00 H new ATOM 0 HB2 CYS A 4 29.401 24.386 32.870 1.00 0.00 H new ATOM 0 HB3 CYS A 4 28.691 25.043 31.409 1.00 0.00 H new ATOM 49 N ARG A 5 31.490 23.113 29.377 1.00 0.00 N ATOM 50 CA ARG A 5 31.667 22.760 27.971 1.00 0.00 C ATOM 51 C ARG A 5 30.704 21.727 27.407 1.00 0.00 C ATOM 52 O ARG A 5 30.110 20.906 28.101 1.00 0.00 O ATOM 53 CB ARG A 5 33.114 22.441 27.650 1.00 0.00 C ATOM 54 CG ARG A 5 33.622 21.166 28.267 1.00 0.00 C ATOM 55 CD ARG A 5 35.071 20.984 27.821 1.00 0.00 C ATOM 56 NE ARG A 5 36.007 21.275 28.890 1.00 0.00 N ATOM 57 CZ ARG A 5 37.234 21.723 28.734 1.00 0.00 C ATOM 58 NH1 ARG A 5 37.830 21.911 27.594 1.00 0.00 N ATOM 59 NH2 ARG A 5 37.855 22.002 29.825 1.00 0.00 N ATOM 0 H ARG A 5 31.915 22.460 30.035 1.00 0.00 H new ATOM 0 HA ARG A 5 31.387 23.669 27.438 1.00 0.00 H new ATOM 0 HB2 ARG A 5 33.228 22.377 26.568 1.00 0.00 H new ATOM 0 HB3 ARG A 5 33.739 23.268 27.988 1.00 0.00 H new ATOM 0 HG2 ARG A 5 33.559 21.215 29.354 1.00 0.00 H new ATOM 0 HG3 ARG A 5 33.014 20.318 27.950 1.00 0.00 H new ATOM 0 HD2 ARG A 5 35.219 19.960 27.478 1.00 0.00 H new ATOM 0 HD3 ARG A 5 35.274 21.637 26.973 1.00 0.00 H new ATOM 0 HE ARG A 5 35.686 21.119 29.846 1.00 0.00 H new ATOM 0 HH11 ARG A 5 37.341 21.706 26.723 1.00 0.00 H new ATOM 0 HH12 ARG A 5 38.787 22.263 27.571 1.00 0.00 H new ATOM 0 HH21 ARG A 5 37.391 21.870 30.724 1.00 0.00 H new ATOM 0 HH22 ARG A 5 38.811 22.355 29.791 1.00 0.00 H new ATOM 73 N CYS A 6 30.625 21.837 26.093 1.00 0.00 N ATOM 74 CA CYS A 6 29.862 21.012 25.171 1.00 0.00 C ATOM 75 C CYS A 6 30.695 19.740 24.886 1.00 0.00 C ATOM 76 O CYS A 6 31.919 19.788 25.008 1.00 0.00 O ATOM 77 CB CYS A 6 29.579 21.937 23.968 1.00 0.00 C ATOM 78 SG CYS A 6 28.854 23.496 24.518 1.00 0.00 S ATOM 0 H CYS A 6 31.137 22.569 25.601 1.00 0.00 H new ATOM 0 HA CYS A 6 28.904 20.637 25.530 1.00 0.00 H new ATOM 0 HB2 CYS A 6 30.505 22.132 23.427 1.00 0.00 H new ATOM 0 HB3 CYS A 6 28.902 21.441 23.273 1.00 0.00 H new ATOM 218 N LEU A 18 36.276 26.189 28.321 1.00 0.00 N ATOM 219 CA LEU A 18 34.904 26.435 28.707 1.00 0.00 C ATOM 220 C LEU A 18 34.305 27.652 27.984 1.00 0.00 C ATOM 221 O LEU A 18 34.150 28.728 28.553 1.00 0.00 O ATOM 222 CB LEU A 18 34.792 26.381 30.231 1.00 0.00 C ATOM 223 CG LEU A 18 35.223 24.987 30.686 1.00 0.00 C ATOM 224 CD1 LEU A 18 35.545 25.065 32.138 1.00 0.00 C ATOM 225 CD2 LEU A 18 34.071 24.035 30.482 1.00 0.00 C ATOM 0 HA LEU A 18 34.246 25.640 28.355 1.00 0.00 H new ATOM 0 HB2 LEU A 18 35.424 27.143 30.687 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.769 26.585 30.546 1.00 0.00 H new ATOM 0 HG LEU A 18 36.088 24.640 30.121 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.857 24.083 32.495 1.00 0.00 H new ATOM 0 HD12 LEU A 18 36.352 25.781 32.294 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.662 25.388 32.690 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.364 23.035 30.803 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.215 24.368 31.069 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.800 24.013 29.426 1.00 0.00 H new ATOM 237 N SER A 19 33.982 27.417 26.710 1.00 0.00 N ATOM 238 CA SER A 19 33.347 28.287 25.713 1.00 0.00 C ATOM 239 C SER A 19 31.819 28.329 25.868 1.00 0.00 C ATOM 240 O SER A 19 31.163 29.218 25.331 1.00 0.00 O ATOM 241 CB SER A 19 33.678 27.701 24.328 1.00 0.00 C ATOM 242 OG SER A 19 33.268 26.338 24.286 1.00 0.00 O ATOM 0 H SER A 19 34.183 26.503 26.303 1.00 0.00 H new ATOM 0 HA SER A 19 33.720 29.303 25.841 1.00 0.00 H new ATOM 0 HB2 SER A 19 33.171 28.270 23.549 1.00 0.00 H new ATOM 0 HB3 SER A 19 34.748 27.778 24.134 1.00 0.00 H new ATOM 0 HG SER A 19 33.475 25.961 23.405 1.00 0.00 H new ATOM 248 N GLY A 20 31.262 27.350 26.589 1.00 0.00 N ATOM 249 CA GLY A 20 29.854 27.195 26.926 1.00 0.00 C ATOM 250 C GLY A 20 29.584 27.626 28.368 1.00 0.00 C ATOM 251 O GLY A 20 30.497 27.933 29.139 1.00 0.00 O ATOM 0 H GLY A 20 31.828 26.595 26.977 1.00 0.00 H new ATOM 0 HA2 GLY A 20 29.246 27.790 26.245 1.00 0.00 H new ATOM 0 HA3 GLY A 20 29.557 26.155 26.792 1.00 0.00 H new ATOM 255 N THR A 21 28.315 27.592 28.760 1.00 0.00 N ATOM 256 CA THR A 21 27.872 28.036 30.075 1.00 0.00 C ATOM 257 C THR A 21 26.776 27.164 30.659 1.00 0.00 C ATOM 258 O THR A 21 25.862 26.742 29.947 1.00 0.00 O ATOM 259 CB THR A 21 27.263 29.450 29.914 1.00 0.00 C ATOM 260 OG1 THR A 21 28.142 30.303 29.231 1.00 0.00 O ATOM 261 CG2 THR A 21 26.949 30.181 31.207 1.00 0.00 C ATOM 0 H THR A 21 27.558 27.252 28.167 1.00 0.00 H new ATOM 0 HA THR A 21 28.737 28.000 30.737 1.00 0.00 H new ATOM 0 HB THR A 21 26.335 29.249 29.379 1.00 0.00 H new ATOM 0 HG1 THR A 21 27.671 30.727 28.483 1.00 0.00 H new ATOM 0 HG21 THR A 21 26.527 31.160 30.978 1.00 0.00 H new ATOM 0 HG22 THR A 21 26.230 29.602 31.787 1.00 0.00 H new ATOM 0 HG23 THR A 21 27.864 30.306 31.786 1.00 0.00 H new ATOM 269 N VAL A 22 26.864 26.857 31.954 1.00 0.00 N ATOM 270 CA VAL A 22 25.864 26.109 32.676 1.00 0.00 C ATOM 271 C VAL A 22 24.996 27.132 33.376 1.00 0.00 C ATOM 272 O VAL A 22 25.431 28.148 33.934 1.00 0.00 O ATOM 273 CB VAL A 22 26.330 24.978 33.556 1.00 0.00 C ATOM 274 CG1 VAL A 22 27.396 25.316 34.518 1.00 0.00 C ATOM 275 CG2 VAL A 22 25.139 24.391 34.313 1.00 0.00 C ATOM 0 H VAL A 22 27.657 27.134 32.533 1.00 0.00 H new ATOM 0 HA VAL A 22 25.297 25.522 31.954 1.00 0.00 H new ATOM 0 HB VAL A 22 26.774 24.255 32.872 1.00 0.00 H new ATOM 0 HG11 VAL A 22 27.655 24.431 35.099 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.276 25.666 33.978 1.00 0.00 H new ATOM 0 HG13 VAL A 22 27.046 26.101 35.188 1.00 0.00 H new ATOM 0 HG21 VAL A 22 25.479 23.573 34.949 1.00 0.00 H new ATOM 0 HG22 VAL A 22 24.683 25.165 34.930 1.00 0.00 H new ATOM 0 HG23 VAL A 22 24.404 24.015 33.601 1.00 0.00 H new ATOM 285 N TRP A 23 23.736 26.803 33.241 1.00 0.00 N ATOM 286 CA TRP A 23 22.541 27.444 33.707 1.00 0.00 C ATOM 287 C TRP A 23 21.875 26.374 34.510 1.00 0.00 C ATOM 288 O TRP A 23 21.771 25.219 34.088 1.00 0.00 O ATOM 289 CB TRP A 23 21.662 27.837 32.528 1.00 0.00 C ATOM 290 CG TRP A 23 22.402 28.433 31.387 1.00 0.00 C ATOM 291 CD1 TRP A 23 22.914 27.737 30.347 1.00 0.00 C ATOM 292 CD2 TRP A 23 22.823 29.812 31.217 1.00 0.00 C ATOM 293 NE1 TRP A 23 23.621 28.601 29.538 1.00 0.00 N ATOM 294 CE2 TRP A 23 23.557 29.890 30.008 1.00 0.00 C ATOM 295 CE3 TRP A 23 22.676 31.006 31.957 1.00 0.00 C ATOM 296 CZ2 TRP A 23 24.057 31.096 29.537 1.00 0.00 C ATOM 297 CZ3 TRP A 23 23.131 32.243 31.458 1.00 0.00 C ATOM 298 CH2 TRP A 23 23.799 32.290 30.222 1.00 0.00 C ATOM 0 H TRP A 23 23.497 25.955 32.726 1.00 0.00 H new ATOM 0 HA TRP A 23 22.732 28.356 34.273 1.00 0.00 H new ATOM 0 HB2 TRP A 23 21.128 26.954 32.178 1.00 0.00 H new ATOM 0 HB3 TRP A 23 20.911 28.549 32.871 1.00 0.00 H new ATOM 0 HD1 TRP A 23 22.790 26.678 30.178 1.00 0.00 H new ATOM 0 HE1 TRP A 23 24.127 28.319 28.698 1.00 0.00 H new ATOM 0 HE3 TRP A 23 22.204 30.970 32.928 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 24.650 31.114 28.635 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 22.967 33.149 32.022 1.00 0.00 H new ATOM 0 HH2 TRP A 23 24.110 33.237 29.805 1.00 0.00 H new ATOM 309 N VAL A 24 21.518 26.734 35.725 1.00 0.00 N ATOM 310 CA VAL A 24 20.929 25.761 36.604 1.00 0.00 C ATOM 311 C VAL A 24 19.440 25.939 36.616 1.00 0.00 C ATOM 312 O VAL A 24 18.911 27.001 36.292 1.00 0.00 O ATOM 313 CB VAL A 24 21.601 25.731 37.959 1.00 0.00 C ATOM 314 CG1 VAL A 24 23.120 25.969 37.774 1.00 0.00 C ATOM 315 CG2 VAL A 24 20.845 26.525 39.023 1.00 0.00 C ATOM 0 H VAL A 24 21.624 27.671 36.115 1.00 0.00 H new ATOM 0 HA VAL A 24 21.109 24.755 36.225 1.00 0.00 H new ATOM 0 HB VAL A 24 21.541 24.742 38.414 1.00 0.00 H new ATOM 0 HG11 VAL A 24 23.612 25.949 38.746 1.00 0.00 H new ATOM 0 HG12 VAL A 24 23.536 25.186 37.140 1.00 0.00 H new ATOM 0 HG13 VAL A 24 23.282 26.940 37.305 1.00 0.00 H new ATOM 0 HG21 VAL A 24 21.379 26.463 39.971 1.00 0.00 H new ATOM 0 HG22 VAL A 24 20.772 27.568 38.715 1.00 0.00 H new ATOM 0 HG23 VAL A 24 19.844 26.111 39.143 1.00 0.00 H new ATOM 325 N GLY A 25 18.759 24.878 37.004 1.00 0.00 N ATOM 326 CA GLY A 25 17.312 24.918 37.014 1.00 0.00 C ATOM 327 C GLY A 25 16.683 24.761 35.599 1.00 0.00 C ATOM 328 O GLY A 25 15.656 24.096 35.485 1.00 0.00 O ATOM 0 H GLY A 25 19.173 23.997 37.310 1.00 0.00 H new ATOM 0 HA2 GLY A 25 16.938 24.124 37.661 1.00 0.00 H new ATOM 0 HA3 GLY A 25 16.984 25.863 37.447 1.00 0.00 H new ATOM 332 N SER A 26 17.302 25.327 34.546 1.00 0.00 N ATOM 333 CA SER A 26 16.968 25.291 33.100 1.00 0.00 C ATOM 334 C SER A 26 17.960 26.160 32.290 1.00 0.00 C ATOM 335 O SER A 26 18.687 26.967 32.867 1.00 0.00 O ATOM 336 CB SER A 26 15.543 25.812 32.850 1.00 0.00 C ATOM 337 OG SER A 26 15.184 25.682 31.486 1.00 0.00 O ATOM 0 H SER A 26 18.143 25.884 34.700 1.00 0.00 H new ATOM 0 HA SER A 26 17.036 24.252 32.776 1.00 0.00 H new ATOM 0 HB2 SER A 26 14.837 25.259 33.469 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.478 26.858 33.148 1.00 0.00 H new ATOM 0 HG SER A 26 14.273 26.019 31.354 1.00 0.00 H new ATOM 343 N CYS A 27 17.961 26.049 30.956 1.00 0.00 N ATOM 344 CA CYS A 27 18.782 26.826 30.011 1.00 0.00 C ATOM 345 C CYS A 27 18.277 28.258 29.799 1.00 0.00 C ATOM 346 O CYS A 27 17.102 28.604 29.966 1.00 0.00 O ATOM 347 CB CYS A 27 18.800 26.113 28.645 1.00 0.00 C ATOM 348 SG CYS A 27 20.038 26.614 27.413 1.00 0.00 S ATOM 0 H CYS A 27 17.358 25.380 30.478 1.00 0.00 H new ATOM 0 HA CYS A 27 19.779 26.890 30.448 1.00 0.00 H new ATOM 0 HB2 CYS A 27 18.932 25.047 28.831 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.816 26.239 28.194 1.00 0.00 H new ATOM 353 N ALA A 28 19.224 29.090 29.373 1.00 0.00 N ATOM 354 CA ALA A 28 19.056 30.491 29.028 1.00 0.00 C ATOM 355 C ALA A 28 18.199 30.628 27.752 1.00 0.00 C ATOM 356 O ALA A 28 18.444 29.951 26.755 1.00 0.00 O ATOM 357 CB ALA A 28 20.470 31.054 28.854 1.00 0.00 C ATOM 0 H ALA A 28 20.188 28.780 29.254 1.00 0.00 H new ATOM 0 HA ALA A 28 18.525 31.049 29.800 1.00 0.00 H new ATOM 0 HB1 ALA A 28 20.411 32.110 28.592 1.00 0.00 H new ATOM 0 HB2 ALA A 28 21.024 30.941 29.786 1.00 0.00 H new ATOM 0 HB3 ALA A 28 20.983 30.511 28.060 1.00 0.00 H new ATOM 363 N SER A 29 17.216 31.528 27.812 1.00 0.00 N ATOM 364 CA SER A 29 16.192 31.873 26.814 1.00 0.00 C ATOM 365 C SER A 29 16.530 31.670 25.328 1.00 0.00 C ATOM 366 O SER A 29 15.754 31.042 24.612 1.00 0.00 O ATOM 367 CB SER A 29 15.705 33.299 27.124 1.00 0.00 C ATOM 368 OG SER A 29 15.934 34.259 26.114 1.00 0.00 O ATOM 0 H SER A 29 17.102 32.097 28.651 1.00 0.00 H new ATOM 0 HA SER A 29 15.400 31.133 26.928 1.00 0.00 H new ATOM 0 HB2 SER A 29 14.635 33.261 27.327 1.00 0.00 H new ATOM 0 HB3 SER A 29 16.191 33.638 28.039 1.00 0.00 H new ATOM 0 HG SER A 29 15.588 35.129 26.405 1.00 0.00 H new ATOM 374 N GLY A 30 17.670 32.189 24.871 1.00 0.00 N ATOM 375 CA GLY A 30 18.114 32.137 23.477 1.00 0.00 C ATOM 376 C GLY A 30 19.175 31.096 23.139 1.00 0.00 C ATOM 377 O GLY A 30 19.737 31.146 22.045 1.00 0.00 O ATOM 0 H GLY A 30 18.331 32.672 25.479 1.00 0.00 H new ATOM 0 HA2 GLY A 30 17.243 31.953 22.848 1.00 0.00 H new ATOM 0 HA3 GLY A 30 18.501 33.119 23.205 1.00 0.00 H new ATOM 381 N TRP A 31 19.544 30.238 24.085 1.00 0.00 N ATOM 382 CA TRP A 31 20.588 29.222 23.920 1.00 0.00 C ATOM 383 C TRP A 31 19.989 27.823 23.667 1.00 0.00 C ATOM 384 O TRP A 31 18.776 27.644 23.678 1.00 0.00 O ATOM 385 CB TRP A 31 21.490 29.191 25.158 1.00 0.00 C ATOM 386 CG TRP A 31 22.184 30.443 25.633 1.00 0.00 C ATOM 387 CD1 TRP A 31 21.677 31.692 25.797 1.00 0.00 C ATOM 388 CD2 TRP A 31 23.576 30.548 26.047 1.00 0.00 C ATOM 389 NE1 TRP A 31 22.689 32.557 26.176 1.00 0.00 N ATOM 390 CE2 TRP A 31 23.893 31.907 26.297 1.00 0.00 C ATOM 391 CE3 TRP A 31 24.619 29.620 26.196 1.00 0.00 C ATOM 392 CZ2 TRP A 31 25.202 32.325 26.579 1.00 0.00 C ATOM 393 CZ3 TRP A 31 25.911 30.007 26.583 1.00 0.00 C ATOM 394 CH2 TRP A 31 26.218 31.366 26.745 1.00 0.00 C ATOM 0 H TRP A 31 19.117 30.226 25.011 1.00 0.00 H new ATOM 0 HA TRP A 31 21.179 29.493 23.045 1.00 0.00 H new ATOM 0 HB2 TRP A 31 20.885 28.825 25.987 1.00 0.00 H new ATOM 0 HB3 TRP A 31 22.263 28.445 24.974 1.00 0.00 H new ATOM 0 HD1 TRP A 31 20.643 31.968 25.654 1.00 0.00 H new ATOM 0 HE1 TRP A 31 22.557 33.554 26.345 1.00 0.00 H new ATOM 0 HE3 TRP A 31 24.421 28.575 26.007 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 25.429 33.377 26.668 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 26.670 29.258 26.756 1.00 0.00 H new ATOM 0 HH2 TRP A 31 27.223 31.673 26.994 1.00 0.00 H new ATOM 405 N HIS A 32 20.835 26.817 23.388 1.00 0.00 N ATOM 406 CA HIS A 32 20.370 25.443 23.105 1.00 0.00 C ATOM 407 C HIS A 32 21.412 24.410 23.529 1.00 0.00 C ATOM 408 O HIS A 32 22.571 24.772 23.781 1.00 0.00 O ATOM 409 CB HIS A 32 20.059 25.220 21.610 1.00 0.00 C ATOM 410 CG HIS A 32 19.192 26.257 20.955 1.00 0.00 C ATOM 411 ND1 HIS A 32 17.845 26.161 20.698 1.00 0.00 N ATOM 412 CD2 HIS A 32 19.624 27.471 20.507 1.00 0.00 C ATOM 413 CE1 HIS A 32 17.473 27.300 20.086 1.00 0.00 C ATOM 414 NE2 HIS A 32 18.526 28.126 19.940 1.00 0.00 N ATOM 0 H HIS A 32 21.848 26.928 23.352 1.00 0.00 H new ATOM 0 HA HIS A 32 19.453 25.318 23.681 1.00 0.00 H new ATOM 0 HB2 HIS A 32 21.003 25.169 21.067 1.00 0.00 H new ATOM 0 HB3 HIS A 32 19.575 24.249 21.501 1.00 0.00 H new ATOM 0 HD2 HIS A 32 20.631 27.856 20.577 1.00 0.00 H new ATOM 0 HE1 HIS A 32 16.468 27.521 19.757 1.00 0.00 H new ATOM 0 HE2 HIS A 32 18.524 29.047 19.502 1.00 0.00 H new ATOM 422 N LYS A 33 20.997 23.138 23.564 1.00 0.00 N ATOM 423 CA LYS A 33 21.814 21.994 23.994 1.00 0.00 C ATOM 424 C LYS A 33 22.973 21.708 23.076 1.00 0.00 C ATOM 425 O LYS A 33 22.798 21.311 21.930 1.00 0.00 O ATOM 426 CB LYS A 33 21.013 20.681 24.147 1.00 0.00 C ATOM 427 CG LYS A 33 20.897 20.361 25.633 1.00 0.00 C ATOM 428 CD LYS A 33 19.871 21.353 26.155 1.00 0.00 C ATOM 429 CE LYS A 33 19.892 21.201 27.643 1.00 0.00 C ATOM 430 NZ LYS A 33 20.782 22.208 28.246 1.00 0.00 N ATOM 0 H LYS A 33 20.054 22.867 23.285 1.00 0.00 H new ATOM 0 HA LYS A 33 22.184 22.311 24.969 1.00 0.00 H new ATOM 0 HB2 LYS A 33 20.023 20.786 23.703 1.00 0.00 H new ATOM 0 HB3 LYS A 33 21.513 19.868 23.621 1.00 0.00 H new ATOM 0 HG2 LYS A 33 20.573 19.333 25.794 1.00 0.00 H new ATOM 0 HG3 LYS A 33 21.855 20.476 26.140 1.00 0.00 H new ATOM 0 HD2 LYS A 33 20.124 22.371 25.861 1.00 0.00 H new ATOM 0 HD3 LYS A 33 18.880 21.142 25.753 1.00 0.00 H new ATOM 0 HE2 LYS A 33 18.883 21.312 28.041 1.00 0.00 H new ATOM 0 HE3 LYS A 33 20.231 20.200 27.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 21.660 21.750 28.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 21.007 22.939 27.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 20.308 22.647 29.061 1.00 0.00 H new ATOM 444 N CYS A 34 24.157 21.904 23.624 1.00 0.00 N ATOM 445 CA CYS A 34 25.386 21.620 22.922 1.00 0.00 C ATOM 446 C CYS A 34 25.896 20.203 23.267 1.00 0.00 C ATOM 447 O CYS A 34 27.000 19.827 22.873 1.00 0.00 O ATOM 448 CB CYS A 34 26.355 22.739 23.243 1.00 0.00 C ATOM 449 SG CYS A 34 26.972 22.861 24.937 1.00 0.00 S ATOM 0 H CYS A 34 24.290 22.265 24.569 1.00 0.00 H new ATOM 0 HA CYS A 34 25.247 21.598 21.841 1.00 0.00 H new ATOM 0 HB2 CYS A 34 27.214 22.638 22.580 1.00 0.00 H new ATOM 0 HB3 CYS A 34 25.870 23.683 22.995 1.00 0.00 H new ATOM 454 N ASN A 35 25.124 19.411 24.034 1.00 0.00 N ATOM 455 CA ASN A 35 25.496 18.047 24.435 1.00 0.00 C ATOM 456 C ASN A 35 24.273 17.137 24.680 1.00 0.00 C ATOM 457 O ASN A 35 23.129 17.594 24.668 1.00 0.00 O ATOM 458 CB ASN A 35 26.449 18.131 25.644 1.00 0.00 C ATOM 459 CG ASN A 35 25.899 18.894 26.837 1.00 0.00 C ATOM 460 OD1 ASN A 35 25.179 19.880 26.761 1.00 0.00 O ATOM 461 ND2 ASN A 35 26.201 18.419 28.010 1.00 0.00 N ATOM 0 H ASN A 35 24.216 19.705 24.395 1.00 0.00 H new ATOM 0 HA ASN A 35 26.021 17.564 23.611 1.00 0.00 H new ATOM 0 HB2 ASN A 35 26.700 17.119 25.962 1.00 0.00 H new ATOM 0 HB3 ASN A 35 27.378 18.604 25.325 1.00 0.00 H new ATOM 0 HD21 ASN A 35 25.838 18.868 28.851 1.00 0.00 H new ATOM 0 HD22 ASN A 35 26.800 17.597 28.089 1.00 0.00 H new ATOM 468 N ASP A 36 24.533 15.839 24.873 1.00 0.00 N ATOM 469 CA ASP A 36 23.525 14.803 25.181 1.00 0.00 C ATOM 470 C ASP A 36 23.012 14.944 26.616 1.00 0.00 C ATOM 471 O ASP A 36 21.810 14.975 26.883 1.00 0.00 O ATOM 472 CB ASP A 36 24.140 13.415 24.935 1.00 0.00 C ATOM 473 CG ASP A 36 23.095 12.294 24.909 1.00 0.00 C ATOM 474 OD1 ASP A 36 22.549 12.021 23.814 1.00 0.00 O ATOM 475 OD2 ASP A 36 22.889 11.656 25.968 1.00 0.00 O ATOM 0 H ASP A 36 25.479 15.463 24.819 1.00 0.00 H new ATOM 0 HA ASP A 36 22.664 14.929 24.525 1.00 0.00 H new ATOM 0 HB2 ASP A 36 24.678 13.425 23.987 1.00 0.00 H new ATOM 0 HB3 ASP A 36 24.872 13.204 25.715 1.00 0.00 H new ATOM 480 N GLU A 37 23.973 15.000 27.531 1.00 0.00 N ATOM 481 CA GLU A 37 23.771 15.195 28.958 1.00 0.00 C ATOM 482 C GLU A 37 23.657 16.713 29.229 1.00 0.00 C ATOM 483 O GLU A 37 23.669 17.521 28.300 1.00 0.00 O ATOM 484 CB GLU A 37 24.909 14.523 29.741 1.00 0.00 C ATOM 485 CG GLU A 37 26.284 15.051 29.342 1.00 0.00 C ATOM 486 CD GLU A 37 27.405 14.575 30.306 1.00 0.00 C ATOM 487 OE1 GLU A 37 27.145 13.911 31.339 1.00 0.00 O ATOM 488 OE2 GLU A 37 28.595 14.907 30.117 1.00 0.00 O ATOM 0 H GLU A 37 24.958 14.906 27.285 1.00 0.00 H new ATOM 0 HA GLU A 37 22.848 14.725 29.297 1.00 0.00 H new ATOM 0 HB2 GLU A 37 24.757 14.685 30.808 1.00 0.00 H new ATOM 0 HB3 GLU A 37 24.874 13.446 29.574 1.00 0.00 H new ATOM 0 HG2 GLU A 37 26.516 14.722 28.329 1.00 0.00 H new ATOM 0 HG3 GLU A 37 26.261 16.141 29.326 1.00 0.00 H new ATOM 495 N TYR A 38 23.657 17.160 30.483 1.00 0.00 N ATOM 496 CA TYR A 38 23.602 18.576 30.824 1.00 0.00 C ATOM 497 C TYR A 38 24.443 18.837 32.058 1.00 0.00 C ATOM 498 O TYR A 38 25.400 19.609 32.007 1.00 0.00 O ATOM 499 CB TYR A 38 22.171 19.002 31.080 1.00 0.00 C ATOM 500 CG TYR A 38 21.129 18.071 30.571 1.00 0.00 C ATOM 501 CD1 TYR A 38 20.855 18.101 29.203 1.00 0.00 C ATOM 502 CD2 TYR A 38 20.730 17.010 31.391 1.00 0.00 C ATOM 503 CE1 TYR A 38 20.284 16.970 28.602 1.00 0.00 C ATOM 504 CE2 TYR A 38 20.164 15.874 30.793 1.00 0.00 C ATOM 505 CZ TYR A 38 19.969 15.839 29.391 1.00 0.00 C ATOM 506 OH TYR A 38 19.612 14.684 28.780 1.00 0.00 O ATOM 0 H TYR A 38 23.695 16.544 31.295 1.00 0.00 H new ATOM 0 HA TYR A 38 23.995 19.154 29.988 1.00 0.00 H new ATOM 0 HB2 TYR A 38 22.032 19.124 32.154 1.00 0.00 H new ATOM 0 HB3 TYR A 38 22.014 19.980 30.626 1.00 0.00 H new ATOM 0 HD1 TYR A 38 21.079 18.980 28.617 1.00 0.00 H new ATOM 0 HD2 TYR A 38 20.855 17.064 32.462 1.00 0.00 H new ATOM 0 HE1 TYR A 38 20.085 16.962 27.540 1.00 0.00 H new ATOM 0 HE2 TYR A 38 19.878 15.028 31.401 1.00 0.00 H new ATOM 0 HH TYR A 38 20.223 14.505 28.035 1.00 0.00 H new ATOM 516 N ASN A 39 24.044 18.220 33.177 1.00 0.00 N ATOM 517 CA ASN A 39 24.702 18.329 34.459 1.00 0.00 C ATOM 518 C ASN A 39 24.073 17.518 35.597 1.00 0.00 C ATOM 519 O ASN A 39 22.990 16.955 35.490 1.00 0.00 O ATOM 520 CB ASN A 39 24.855 19.798 34.886 1.00 0.00 C ATOM 521 CG ASN A 39 26.298 20.122 35.181 1.00 0.00 C ATOM 522 OD1 ASN A 39 26.829 19.800 36.225 1.00 0.00 O ATOM 523 ND2 ASN A 39 26.966 20.718 34.236 1.00 0.00 N ATOM 0 H ASN A 39 23.225 17.613 33.202 1.00 0.00 H new ATOM 0 HA ASN A 39 25.681 17.881 34.289 1.00 0.00 H new ATOM 0 HB2 ASN A 39 24.485 20.452 34.096 1.00 0.00 H new ATOM 0 HB3 ASN A 39 24.246 19.990 35.770 1.00 0.00 H new ATOM 0 HD21 ASN A 39 27.957 20.924 34.364 1.00 0.00 H new ATOM 0 HD22 ASN A 39 26.499 20.979 33.368 1.00 0.00 H new ATOM 530 N ILE A 40 24.780 17.578 36.724 1.00 0.00 N ATOM 531 CA ILE A 40 24.522 17.035 38.042 1.00 0.00 C ATOM 532 C ILE A 40 23.111 17.329 38.579 1.00 0.00 C ATOM 533 O ILE A 40 22.453 16.534 39.244 1.00 0.00 O ATOM 534 CB ILE A 40 25.589 17.710 38.944 1.00 0.00 C ATOM 535 CG1 ILE A 40 25.598 17.252 40.395 1.00 0.00 C ATOM 536 CG2 ILE A 40 25.380 19.224 39.006 1.00 0.00 C ATOM 537 CD1 ILE A 40 25.698 15.733 40.416 1.00 0.00 C ATOM 0 H ILE A 40 25.668 18.080 36.724 1.00 0.00 H new ATOM 0 HA ILE A 40 24.578 15.947 38.020 1.00 0.00 H new ATOM 0 HB ILE A 40 26.527 17.419 38.471 1.00 0.00 H new ATOM 0 HG12 ILE A 40 26.439 17.695 40.928 1.00 0.00 H new ATOM 0 HG13 ILE A 40 24.691 17.580 40.902 1.00 0.00 H new ATOM 0 HG21 ILE A 40 26.142 19.671 39.645 1.00 0.00 H new ATOM 0 HG22 ILE A 40 25.456 19.643 38.003 1.00 0.00 H new ATOM 0 HG23 ILE A 40 24.393 19.439 39.415 1.00 0.00 H new ATOM 0 HD11 ILE A 40 25.706 15.383 41.448 1.00 0.00 H new ATOM 0 HD12 ILE A 40 24.842 15.305 39.894 1.00 0.00 H new ATOM 0 HD13 ILE A 40 26.618 15.422 39.920 1.00 0.00 H new ATOM 549 N ALA A 41 22.710 18.551 38.270 1.00 0.00 N ATOM 550 CA ALA A 41 21.492 19.241 38.629 1.00 0.00 C ATOM 551 C ALA A 41 20.992 20.139 37.497 1.00 0.00 C ATOM 552 O ALA A 41 19.823 20.146 37.130 1.00 0.00 O ATOM 553 CB ALA A 41 21.858 20.112 39.843 1.00 0.00 C ATOM 0 H ALA A 41 23.303 19.148 37.694 1.00 0.00 H new ATOM 0 HA ALA A 41 20.696 18.527 38.840 1.00 0.00 H new ATOM 0 HB1 ALA A 41 20.979 20.666 40.171 1.00 0.00 H new ATOM 0 HB2 ALA A 41 22.209 19.475 40.655 1.00 0.00 H new ATOM 0 HB3 ALA A 41 22.645 20.812 39.564 1.00 0.00 H new ATOM 559 N TYR A 42 21.957 20.924 37.017 1.00 0.00 N ATOM 560 CA TYR A 42 21.986 21.963 36.007 1.00 0.00 C ATOM 561 C TYR A 42 21.920 21.491 34.564 1.00 0.00 C ATOM 562 O TYR A 42 21.704 20.328 34.260 1.00 0.00 O ATOM 563 CB TYR A 42 23.312 22.671 36.156 1.00 0.00 C ATOM 564 CG TYR A 42 23.970 22.866 37.475 1.00 0.00 C ATOM 565 CD1 TYR A 42 23.210 22.953 38.633 1.00 0.00 C ATOM 566 CD2 TYR A 42 25.330 23.181 37.481 1.00 0.00 C ATOM 567 CE1 TYR A 42 23.801 23.358 39.817 1.00 0.00 C ATOM 568 CE2 TYR A 42 25.954 23.519 38.685 1.00 0.00 C ATOM 569 CZ TYR A 42 25.192 23.610 39.879 1.00 0.00 C ATOM 570 OH TYR A 42 25.749 24.007 41.055 1.00 0.00 O ATOM 0 H TYR A 42 22.895 20.816 37.404 1.00 0.00 H new ATOM 0 HA TYR A 42 21.098 22.572 36.175 1.00 0.00 H new ATOM 0 HB2 TYR A 42 24.024 22.135 35.529 1.00 0.00 H new ATOM 0 HB3 TYR A 42 23.187 23.662 35.720 1.00 0.00 H new ATOM 0 HD1 TYR A 42 22.159 22.705 38.610 1.00 0.00 H new ATOM 0 HD2 TYR A 42 25.896 23.164 36.561 1.00 0.00 H new ATOM 0 HE1 TYR A 42 23.195 23.483 40.702 1.00 0.00 H new ATOM 0 HE2 TYR A 42 27.017 23.711 38.707 1.00 0.00 H new ATOM 0 HH TYR A 42 26.713 24.138 40.933 1.00 0.00 H new ATOM 580 N GLU A 43 22.234 22.422 33.667 1.00 0.00 N ATOM 581 CA GLU A 43 22.306 22.189 32.241 1.00 0.00 C ATOM 582 C GLU A 43 23.290 23.072 31.470 1.00 0.00 C ATOM 583 O GLU A 43 23.299 24.302 31.539 1.00 0.00 O ATOM 584 CB GLU A 43 20.971 22.475 31.571 1.00 0.00 C ATOM 585 CG GLU A 43 19.849 21.445 31.446 1.00 0.00 C ATOM 586 CD GLU A 43 18.584 22.110 30.904 1.00 0.00 C ATOM 587 OE1 GLU A 43 18.735 22.854 29.909 1.00 0.00 O ATOM 588 OE2 GLU A 43 17.477 21.862 31.418 1.00 0.00 O ATOM 0 H GLU A 43 22.450 23.384 33.927 1.00 0.00 H new ATOM 0 HA GLU A 43 22.626 21.148 32.194 1.00 0.00 H new ATOM 0 HB2 GLU A 43 20.544 23.331 32.093 1.00 0.00 H new ATOM 0 HB3 GLU A 43 21.201 22.802 30.557 1.00 0.00 H new ATOM 0 HG2 GLU A 43 20.158 20.638 30.782 1.00 0.00 H new ATOM 0 HG3 GLU A 43 19.646 20.997 32.419 1.00 0.00 H new ATOM 595 N CYS A 44 24.096 22.408 30.657 1.00 0.00 N ATOM 596 CA CYS A 44 25.087 23.041 29.798 1.00 0.00 C ATOM 597 C CYS A 44 24.417 23.451 28.466 1.00 0.00 C ATOM 598 O CYS A 44 23.565 22.732 27.925 1.00 0.00 O ATOM 599 CB CYS A 44 26.235 22.054 29.566 1.00 0.00 C ATOM 600 SG CYS A 44 27.885 22.787 29.509 1.00 0.00 S ATOM 0 H CYS A 44 24.080 21.392 30.573 1.00 0.00 H new ATOM 0 HA CYS A 44 25.489 23.940 30.265 1.00 0.00 H new ATOM 0 HB2 CYS A 44 26.215 21.306 30.359 1.00 0.00 H new ATOM 0 HB3 CYS A 44 26.056 21.529 28.628 1.00 0.00 H new ATOM 605 N CYS A 45 24.728 24.656 27.987 1.00 0.00 N ATOM 606 CA CYS A 45 24.268 25.238 26.720 1.00 0.00 C ATOM 607 C CYS A 45 25.386 26.120 26.187 1.00 0.00 C ATOM 608 O CYS A 45 26.349 26.449 26.877 1.00 0.00 O ATOM 609 CB CYS A 45 22.983 26.074 26.856 1.00 0.00 C ATOM 610 SG CYS A 45 21.517 25.217 27.489 1.00 0.00 S ATOM 0 H CYS A 45 25.342 25.290 28.499 1.00 0.00 H new ATOM 0 HA CYS A 45 24.027 24.419 26.043 1.00 0.00 H new ATOM 0 HB2 CYS A 45 23.194 26.918 27.513 1.00 0.00 H new ATOM 0 HB3 CYS A 45 22.740 26.486 25.877 1.00 0.00 H new ATOM 615 N LYS A 46 25.217 26.541 24.943 1.00 0.00 N ATOM 616 CA LYS A 46 26.178 27.380 24.223 1.00 0.00 C ATOM 617 C LYS A 46 25.510 28.518 23.458 1.00 0.00 C ATOM 618 O LYS A 46 24.288 28.474 23.276 1.00 0.00 O ATOM 619 CB LYS A 46 27.146 26.473 23.465 1.00 0.00 C ATOM 620 CG LYS A 46 26.916 26.285 21.994 1.00 0.00 C ATOM 621 CD LYS A 46 25.528 25.759 21.744 1.00 0.00 C ATOM 622 CE LYS A 46 24.683 26.765 20.997 1.00 0.00 C ATOM 623 NZ LYS A 46 23.299 26.722 21.535 1.00 0.00 N ATOM 0 H LYS A 46 24.393 26.307 24.389 1.00 0.00 H new ATOM 0 HA LYS A 46 26.803 27.951 24.910 1.00 0.00 H new ATOM 0 HB2 LYS A 46 28.152 26.869 23.600 1.00 0.00 H new ATOM 0 HB3 LYS A 46 27.125 25.490 23.936 1.00 0.00 H new ATOM 0 HG2 LYS A 46 27.052 27.233 21.474 1.00 0.00 H new ATOM 0 HG3 LYS A 46 27.653 25.591 21.590 1.00 0.00 H new ATOM 0 HD2 LYS A 46 25.586 24.833 21.171 1.00 0.00 H new ATOM 0 HD3 LYS A 46 25.053 25.517 22.694 1.00 0.00 H new ATOM 0 HE2 LYS A 46 25.100 27.766 21.109 1.00 0.00 H new ATOM 0 HE3 LYS A 46 24.681 26.538 19.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 22.623 26.924 20.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 23.108 25.777 21.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 23.196 27.434 22.286 1.00 0.00 H new ATOM 637 N GLN A 47 26.312 29.454 22.986 1.00 0.00 N ATOM 638 CA GLN A 47 25.986 30.634 22.176 1.00 0.00 C ATOM 639 C GLN A 47 27.250 31.219 21.539 1.00 0.00 C ATOM 640 O GLN A 47 28.218 31.553 22.256 1.00 0.00 O ATOM 641 CB GLN A 47 25.203 31.667 23.019 1.00 0.00 C ATOM 642 CG GLN A 47 23.762 31.773 22.540 1.00 0.00 C ATOM 643 CD GLN A 47 22.999 32.968 23.100 1.00 0.00 C ATOM 644 OE1 GLN A 47 23.517 33.891 23.709 1.00 0.00 O ATOM 645 NE2 GLN A 47 21.699 32.992 22.941 1.00 0.00 N ATOM 0 H GLN A 47 27.313 29.410 23.175 1.00 0.00 H new ATOM 0 HA GLN A 47 25.334 30.337 21.355 1.00 0.00 H new ATOM 0 HB2 GLN A 47 25.222 31.375 24.069 1.00 0.00 H new ATOM 0 HB3 GLN A 47 25.687 32.641 22.950 1.00 0.00 H new ATOM 0 HG2 GLN A 47 23.757 31.832 21.452 1.00 0.00 H new ATOM 0 HG3 GLN A 47 23.233 30.860 22.812 1.00 0.00 H new ATOM 0 HE21 GLN A 47 21.233 32.237 22.437 1.00 0.00 H new ATOM 0 HE22 GLN A 47 21.153 33.765 23.321 1.00 0.00 H new