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 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 130:sc= 0.315 USER MOD Single : A 26 SER OG : rot 180:sc= -0.0463 USER MOD Single : A 29 SER OG : rot 180:sc= -0.0237 USER MOD Single : A 32 HIS :FLIP no HD1:sc= -0.516 F(o=-1.1,f=-0.52) USER MOD Single : A 33 LYS NZ :NH3+ -167:sc= -2.56! (180deg=-2.75) USER MOD Single : A 35 ASN : amide:sc= -1.29 K(o=-1.3,f=-3.3!) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= 1.02 K(o=1,f=-6.8!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -141:sc= 0.856 (180deg=-0.787) USER MOD Single : A 47 GLN : amide:sc= -0.728 X(o=-0.73,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 31.206 25.382 31.254 1.00 0.00 N ATOM 40 CA CYS A 4 30.827 23.990 31.048 1.00 0.00 C ATOM 41 C CYS A 4 30.785 23.540 29.579 1.00 0.00 C ATOM 42 O CYS A 4 30.170 24.196 28.742 1.00 0.00 O ATOM 43 CB CYS A 4 29.480 23.768 31.699 1.00 0.00 C ATOM 44 SG CYS A 4 29.012 22.006 31.607 1.00 0.00 S ATOM 0 HA CYS A 4 31.607 23.379 31.503 1.00 0.00 H new ATOM 0 HB2 CYS A 4 29.515 24.088 32.740 1.00 0.00 H new ATOM 0 HB3 CYS A 4 28.725 24.378 31.204 1.00 0.00 H new ATOM 49 N ARG A 5 31.408 22.396 29.263 1.00 0.00 N ATOM 50 CA ARG A 5 31.509 21.808 27.925 1.00 0.00 C ATOM 51 C ARG A 5 30.210 21.301 27.296 1.00 0.00 C ATOM 52 O ARG A 5 29.114 21.336 27.845 1.00 0.00 O ATOM 53 CB ARG A 5 32.570 20.689 27.962 1.00 0.00 C ATOM 54 CG ARG A 5 33.889 21.257 27.520 1.00 0.00 C ATOM 55 CD ARG A 5 35.028 20.289 27.768 1.00 0.00 C ATOM 56 NE ARG A 5 35.542 20.215 29.120 1.00 0.00 N ATOM 57 CZ ARG A 5 36.776 19.841 29.379 1.00 0.00 C ATOM 58 NH1 ARG A 5 37.632 19.462 28.466 1.00 0.00 N ATOM 59 NH2 ARG A 5 37.118 19.858 30.621 1.00 0.00 N ATOM 0 H ARG A 5 31.877 21.830 29.970 1.00 0.00 H new ATOM 0 HA ARG A 5 31.797 22.628 27.267 1.00 0.00 H new ATOM 0 HB2 ARG A 5 32.653 20.281 28.969 1.00 0.00 H new ATOM 0 HB3 ARG A 5 32.275 19.868 27.309 1.00 0.00 H new ATOM 0 HG2 ARG A 5 33.843 21.500 26.458 1.00 0.00 H new ATOM 0 HG3 ARG A 5 34.081 22.189 28.053 1.00 0.00 H new ATOM 0 HD2 ARG A 5 34.696 19.293 27.476 1.00 0.00 H new ATOM 0 HD3 ARG A 5 35.851 20.557 27.106 1.00 0.00 H new ATOM 0 HE ARG A 5 34.927 20.461 29.896 1.00 0.00 H new ATOM 0 HH11 ARG A 5 37.356 19.445 27.484 1.00 0.00 H new ATOM 0 HH12 ARG A 5 38.576 19.184 28.736 1.00 0.00 H new ATOM 0 HH21 ARG A 5 36.446 20.149 31.331 1.00 0.00 H new ATOM 0 HH22 ARG A 5 38.061 19.580 30.894 1.00 0.00 H new ATOM 73 N CYS A 6 30.424 20.849 26.068 1.00 0.00 N ATOM 74 CA CYS A 6 29.504 20.239 25.122 1.00 0.00 C ATOM 75 C CYS A 6 30.027 18.847 24.711 1.00 0.00 C ATOM 76 O CYS A 6 31.190 18.537 24.946 1.00 0.00 O ATOM 77 CB CYS A 6 29.349 21.224 23.954 1.00 0.00 C ATOM 78 SG CYS A 6 28.691 22.807 24.531 1.00 0.00 S ATOM 0 H CYS A 6 31.359 20.909 25.665 1.00 0.00 H new ATOM 0 HA CYS A 6 28.517 20.059 25.548 1.00 0.00 H new ATOM 0 HB2 CYS A 6 30.315 21.380 23.474 1.00 0.00 H new ATOM 0 HB3 CYS A 6 28.683 20.801 23.202 1.00 0.00 H new ATOM 218 N LEU A 18 36.016 25.697 27.736 1.00 0.00 N ATOM 219 CA LEU A 18 34.711 25.933 28.318 1.00 0.00 C ATOM 220 C LEU A 18 33.973 27.213 27.848 1.00 0.00 C ATOM 221 O LEU A 18 33.526 28.024 28.655 1.00 0.00 O ATOM 222 CB LEU A 18 34.820 25.774 29.834 1.00 0.00 C ATOM 223 CG LEU A 18 35.291 24.373 30.219 1.00 0.00 C ATOM 224 CD1 LEU A 18 35.718 24.457 31.652 1.00 0.00 C ATOM 225 CD2 LEU A 18 34.124 23.409 30.151 1.00 0.00 C ATOM 0 HA LEU A 18 34.035 25.172 27.927 1.00 0.00 H new ATOM 0 HB2 LEU A 18 35.516 26.514 30.229 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.851 25.972 30.292 1.00 0.00 H new ATOM 0 HG LEU A 18 36.088 24.035 29.556 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.067 23.480 31.986 1.00 0.00 H new ATOM 0 HD12 LEU A 18 36.525 25.183 31.749 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.873 24.770 32.266 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.461 22.410 30.426 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.345 23.732 30.841 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.725 23.391 29.137 1.00 0.00 H new ATOM 237 N SER A 19 33.851 27.375 26.525 1.00 0.00 N ATOM 238 CA SER A 19 33.148 28.457 25.825 1.00 0.00 C ATOM 239 C SER A 19 31.643 28.228 26.021 1.00 0.00 C ATOM 240 O SER A 19 30.844 29.151 25.889 1.00 0.00 O ATOM 241 CB SER A 19 33.552 28.451 24.339 1.00 0.00 C ATOM 242 OG SER A 19 33.218 29.678 23.722 1.00 0.00 O ATOM 0 H SER A 19 34.268 26.711 25.873 1.00 0.00 H new ATOM 0 HA SER A 19 33.412 29.437 26.222 1.00 0.00 H new ATOM 0 HB2 SER A 19 34.624 28.274 24.250 1.00 0.00 H new ATOM 0 HB3 SER A 19 33.050 27.632 23.824 1.00 0.00 H new ATOM 0 HG SER A 19 33.485 29.653 22.779 1.00 0.00 H new ATOM 248 N GLY A 20 31.264 26.959 26.284 1.00 0.00 N ATOM 249 CA GLY A 20 29.915 26.495 26.572 1.00 0.00 C ATOM 250 C GLY A 20 29.626 27.003 27.991 1.00 0.00 C ATOM 251 O GLY A 20 30.535 27.405 28.731 1.00 0.00 O ATOM 0 H GLY A 20 31.941 26.196 26.299 1.00 0.00 H new ATOM 0 HA2 GLY A 20 29.197 26.893 25.855 1.00 0.00 H new ATOM 0 HA3 GLY A 20 29.850 25.408 26.519 1.00 0.00 H new ATOM 255 N THR A 21 28.381 26.977 28.451 1.00 0.00 N ATOM 256 CA THR A 21 28.079 27.514 29.774 1.00 0.00 C ATOM 257 C THR A 21 26.921 26.822 30.446 1.00 0.00 C ATOM 258 O THR A 21 25.962 26.444 29.778 1.00 0.00 O ATOM 259 CB THR A 21 27.695 29.003 29.588 1.00 0.00 C ATOM 260 OG1 THR A 21 28.682 29.713 28.868 1.00 0.00 O ATOM 261 CG2 THR A 21 27.539 29.814 30.857 1.00 0.00 C ATOM 0 H THR A 21 27.581 26.600 27.943 1.00 0.00 H new ATOM 0 HA THR A 21 28.957 27.368 30.404 1.00 0.00 H new ATOM 0 HB THR A 21 26.736 28.916 29.078 1.00 0.00 H new ATOM 0 HG1 THR A 21 28.260 30.207 28.134 1.00 0.00 H new ATOM 0 HG21 THR A 21 27.270 30.839 30.603 1.00 0.00 H new ATOM 0 HG22 THR A 21 26.755 29.376 31.475 1.00 0.00 H new ATOM 0 HG23 THR A 21 28.479 29.812 31.408 1.00 0.00 H new ATOM 269 N VAL A 22 27.028 26.664 31.761 1.00 0.00 N ATOM 270 CA VAL A 22 26.017 26.100 32.608 1.00 0.00 C ATOM 271 C VAL A 22 25.278 27.242 33.280 1.00 0.00 C ATOM 272 O VAL A 22 25.808 28.256 33.730 1.00 0.00 O ATOM 273 CB VAL A 22 26.408 24.955 33.499 1.00 0.00 C ATOM 274 CG1 VAL A 22 27.598 25.095 34.369 1.00 0.00 C ATOM 275 CG2 VAL A 22 25.209 24.487 34.315 1.00 0.00 C ATOM 0 H VAL A 22 27.864 26.942 32.275 1.00 0.00 H new ATOM 0 HA VAL A 22 25.330 25.548 31.967 1.00 0.00 H new ATOM 0 HB VAL A 22 26.739 24.208 32.778 1.00 0.00 H new ATOM 0 HG11 VAL A 22 27.738 24.180 34.944 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.480 25.275 33.754 1.00 0.00 H new ATOM 0 HG13 VAL A 22 27.454 25.934 35.050 1.00 0.00 H new ATOM 0 HG21 VAL A 22 25.507 23.657 34.956 1.00 0.00 H new ATOM 0 HG22 VAL A 22 24.845 25.309 34.931 1.00 0.00 H new ATOM 0 HG23 VAL A 22 24.416 24.160 33.642 1.00 0.00 H new ATOM 285 N TRP A 23 23.998 26.996 33.225 1.00 0.00 N ATOM 286 CA TRP A 23 22.845 27.715 33.684 1.00 0.00 C ATOM 287 C TRP A 23 22.133 26.679 34.506 1.00 0.00 C ATOM 288 O TRP A 23 22.036 25.510 34.116 1.00 0.00 O ATOM 289 CB TRP A 23 21.990 28.146 32.494 1.00 0.00 C ATOM 290 CG TRP A 23 22.770 28.581 31.299 1.00 0.00 C ATOM 291 CD1 TRP A 23 23.134 27.772 30.278 1.00 0.00 C ATOM 292 CD2 TRP A 23 23.375 29.876 31.049 1.00 0.00 C ATOM 293 NE1 TRP A 23 23.913 28.493 29.398 1.00 0.00 N ATOM 294 CE2 TRP A 23 24.057 29.796 29.811 1.00 0.00 C ATOM 295 CE3 TRP A 23 23.395 31.114 31.721 1.00 0.00 C ATOM 296 CZ2 TRP A 23 24.689 30.900 29.256 1.00 0.00 C ATOM 297 CZ3 TRP A 23 23.976 32.255 31.134 1.00 0.00 C ATOM 298 CH2 TRP A 23 24.607 32.147 29.882 1.00 0.00 C ATOM 0 H TRP A 23 23.694 26.132 32.776 1.00 0.00 H new ATOM 0 HA TRP A 23 23.075 28.626 34.237 1.00 0.00 H new ATOM 0 HB2 TRP A 23 21.343 27.317 32.208 1.00 0.00 H new ATOM 0 HB3 TRP A 23 21.341 28.964 32.806 1.00 0.00 H new ATOM 0 HD1 TRP A 23 22.860 26.733 30.170 1.00 0.00 H new ATOM 0 HE1 TRP A 23 24.329 28.109 28.550 1.00 0.00 H new ATOM 0 HE3 TRP A 23 22.956 31.190 32.705 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 25.246 30.795 28.337 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 23.937 33.207 31.642 1.00 0.00 H new ATOM 0 HH2 TRP A 23 25.026 33.022 29.407 1.00 0.00 H new ATOM 309 N VAL A 24 21.720 27.081 35.693 1.00 0.00 N ATOM 310 CA VAL A 24 21.067 26.149 36.576 1.00 0.00 C ATOM 311 C VAL A 24 19.588 26.393 36.596 1.00 0.00 C ATOM 312 O VAL A 24 19.110 27.494 36.301 1.00 0.00 O ATOM 313 CB VAL A 24 21.756 26.071 37.920 1.00 0.00 C ATOM 314 CG1 VAL A 24 23.284 26.239 37.717 1.00 0.00 C ATOM 315 CG2 VAL A 24 21.044 26.856 39.012 1.00 0.00 C ATOM 0 H VAL A 24 21.824 28.028 36.058 1.00 0.00 H new ATOM 0 HA VAL A 24 21.171 25.135 36.190 1.00 0.00 H new ATOM 0 HB VAL A 24 21.665 25.079 38.363 1.00 0.00 H new ATOM 0 HG11 VAL A 24 23.788 26.184 38.682 1.00 0.00 H new ATOM 0 HG12 VAL A 24 23.654 25.445 37.069 1.00 0.00 H new ATOM 0 HG13 VAL A 24 23.486 27.207 37.257 1.00 0.00 H new ATOM 0 HG21 VAL A 24 21.593 26.756 39.949 1.00 0.00 H new ATOM 0 HG22 VAL A 24 20.995 27.908 38.731 1.00 0.00 H new ATOM 0 HG23 VAL A 24 20.034 26.467 39.140 1.00 0.00 H new ATOM 325 N GLY A 25 18.875 25.349 36.973 1.00 0.00 N ATOM 326 CA GLY A 25 17.434 25.450 37.001 1.00 0.00 C ATOM 327 C GLY A 25 16.834 25.275 35.578 1.00 0.00 C ATOM 328 O GLY A 25 15.829 24.586 35.440 1.00 0.00 O ATOM 0 H GLY A 25 19.258 24.447 37.256 1.00 0.00 H new ATOM 0 HA2 GLY A 25 17.026 24.690 37.667 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.142 26.419 37.406 1.00 0.00 H new ATOM 332 N SER A 26 17.446 25.885 34.544 1.00 0.00 N ATOM 333 CA SER A 26 17.143 25.842 33.097 1.00 0.00 C ATOM 334 C SER A 26 18.209 26.622 32.299 1.00 0.00 C ATOM 335 O SER A 26 18.962 27.415 32.874 1.00 0.00 O ATOM 336 CB SER A 26 15.761 26.458 32.829 1.00 0.00 C ATOM 337 OG SER A 26 15.408 26.344 31.460 1.00 0.00 O ATOM 0 H SER A 26 18.252 26.485 34.720 1.00 0.00 H new ATOM 0 HA SER A 26 17.147 24.800 32.777 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.012 25.959 33.444 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.765 27.508 33.121 1.00 0.00 H new ATOM 0 HG SER A 26 14.524 26.742 31.316 1.00 0.00 H new ATOM 343 N CYS A 27 18.248 26.456 30.968 1.00 0.00 N ATOM 344 CA CYS A 27 19.148 27.133 30.002 1.00 0.00 C ATOM 345 C CYS A 27 18.779 28.604 29.750 1.00 0.00 C ATOM 346 O CYS A 27 17.659 29.065 29.979 1.00 0.00 O ATOM 347 CB CYS A 27 19.082 26.377 28.655 1.00 0.00 C ATOM 348 SG CYS A 27 20.359 26.710 27.400 1.00 0.00 S ATOM 0 H CYS A 27 17.615 25.806 30.501 1.00 0.00 H new ATOM 0 HA CYS A 27 20.149 27.120 30.434 1.00 0.00 H new ATOM 0 HB2 CYS A 27 19.105 25.309 28.874 1.00 0.00 H new ATOM 0 HB3 CYS A 27 18.113 26.589 28.204 1.00 0.00 H new ATOM 353 N ALA A 28 19.771 29.337 29.246 1.00 0.00 N ATOM 354 CA ALA A 28 19.718 30.729 28.855 1.00 0.00 C ATOM 355 C ALA A 28 18.861 30.905 27.580 1.00 0.00 C ATOM 356 O ALA A 28 19.028 30.184 26.597 1.00 0.00 O ATOM 357 CB ALA A 28 21.155 31.168 28.681 1.00 0.00 C ATOM 0 H ALA A 28 20.696 28.936 29.093 1.00 0.00 H new ATOM 0 HA ALA A 28 19.233 31.354 29.605 1.00 0.00 H new ATOM 0 HB1 ALA A 28 21.182 32.216 28.384 1.00 0.00 H new ATOM 0 HB2 ALA A 28 21.690 31.044 29.623 1.00 0.00 H new ATOM 0 HB3 ALA A 28 21.630 30.561 27.911 1.00 0.00 H new ATOM 363 N SER A 29 17.987 31.912 27.596 1.00 0.00 N ATOM 364 CA SER A 29 17.010 32.333 26.573 1.00 0.00 C ATOM 365 C SER A 29 17.258 31.940 25.115 1.00 0.00 C ATOM 366 O SER A 29 16.445 31.238 24.513 1.00 0.00 O ATOM 367 CB SER A 29 16.803 33.854 26.679 1.00 0.00 C ATOM 368 OG SER A 29 18.011 34.563 26.429 1.00 0.00 O ATOM 0 H SER A 29 17.935 32.523 28.411 1.00 0.00 H new ATOM 0 HA SER A 29 16.119 31.756 26.820 1.00 0.00 H new ATOM 0 HB2 SER A 29 16.041 34.169 25.966 1.00 0.00 H new ATOM 0 HB3 SER A 29 16.432 34.103 27.673 1.00 0.00 H new ATOM 0 HG SER A 29 17.846 35.526 26.502 1.00 0.00 H new ATOM 374 N GLY A 30 18.359 32.423 24.543 1.00 0.00 N ATOM 375 CA GLY A 30 18.755 32.229 23.148 1.00 0.00 C ATOM 376 C GLY A 30 19.755 31.115 22.881 1.00 0.00 C ATOM 377 O GLY A 30 20.365 31.097 21.812 1.00 0.00 O ATOM 0 H GLY A 30 19.031 32.987 25.063 1.00 0.00 H new ATOM 0 HA2 GLY A 30 17.858 32.031 22.562 1.00 0.00 H new ATOM 0 HA3 GLY A 30 19.177 33.164 22.779 1.00 0.00 H new ATOM 381 N TRP A 31 20.022 30.265 23.862 1.00 0.00 N ATOM 382 CA TRP A 31 20.986 29.165 23.754 1.00 0.00 C ATOM 383 C TRP A 31 20.271 27.811 23.602 1.00 0.00 C ATOM 384 O TRP A 31 19.051 27.717 23.697 1.00 0.00 O ATOM 385 CB TRP A 31 21.874 29.109 24.988 1.00 0.00 C ATOM 386 CG TRP A 31 22.668 30.311 25.411 1.00 0.00 C ATOM 387 CD1 TRP A 31 22.268 31.599 25.557 1.00 0.00 C ATOM 388 CD2 TRP A 31 24.071 30.306 25.780 1.00 0.00 C ATOM 389 NE1 TRP A 31 23.358 32.386 25.885 1.00 0.00 N ATOM 390 CE2 TRP A 31 24.509 31.639 25.991 1.00 0.00 C ATOM 391 CE3 TRP A 31 25.033 29.291 25.894 1.00 0.00 C ATOM 392 CZ2 TRP A 31 25.861 31.940 26.213 1.00 0.00 C ATOM 393 CZ3 TRP A 31 26.366 29.565 26.234 1.00 0.00 C ATOM 394 CH2 TRP A 31 26.792 30.892 26.365 1.00 0.00 C ATOM 0 H TRP A 31 19.569 30.316 24.775 1.00 0.00 H new ATOM 0 HA TRP A 31 21.593 29.353 22.868 1.00 0.00 H new ATOM 0 HB2 TRP A 31 21.239 28.831 25.829 1.00 0.00 H new ATOM 0 HB3 TRP A 31 22.581 28.293 24.839 1.00 0.00 H new ATOM 0 HD1 TRP A 31 21.256 31.955 25.436 1.00 0.00 H new ATOM 0 HE1 TRP A 31 23.314 33.395 26.030 1.00 0.00 H new ATOM 0 HE3 TRP A 31 24.738 28.268 25.715 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 26.187 32.968 26.267 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 27.062 28.755 26.394 1.00 0.00 H new ATOM 0 HH2 TRP A 31 27.827 31.112 26.581 1.00 0.00 H new ATOM 405 N HIS A 32 21.026 26.728 23.364 1.00 0.00 N ATOM 406 CA HIS A 32 20.438 25.379 23.227 1.00 0.00 C ATOM 407 C HIS A 32 21.433 24.282 23.618 1.00 0.00 C ATOM 408 O HIS A 32 22.646 24.538 23.674 1.00 0.00 O ATOM 409 CB HIS A 32 19.957 25.094 21.785 1.00 0.00 C ATOM 410 CG HIS A 32 19.179 26.194 21.106 1.00 0.00 C ATOM 411 ND1 HIS A 32 19.731 27.298 20.521 1.00 0.00 N flip ATOM 412 CD2 HIS A 32 17.810 26.311 21.010 1.00 0.00 C flip ATOM 413 CE1 HIS A 32 18.691 28.088 20.038 1.00 0.00 C flip ATOM 414 NE2 HIS A 32 17.549 27.466 20.369 1.00 0.00 N flip ATOM 0 H HIS A 32 22.041 26.755 23.262 1.00 0.00 H new ATOM 0 HA HIS A 32 19.584 25.365 23.905 1.00 0.00 H new ATOM 0 HB2 HIS A 32 20.830 24.865 21.173 1.00 0.00 H new ATOM 0 HB3 HIS A 32 19.336 24.198 21.803 1.00 0.00 H new ATOM 0 HD2 HIS A 32 17.080 25.606 21.381 1.00 0.00 H new ATOM 0 HE1 HIS A 32 18.785 29.020 19.501 1.00 0.00 H new ATOM 0 HE2 HIS A 32 16.614 27.819 20.164 1.00 0.00 H new ATOM 422 N LYS A 33 20.905 23.067 23.819 1.00 0.00 N ATOM 423 CA LYS A 33 21.630 21.837 24.174 1.00 0.00 C ATOM 424 C LYS A 33 22.686 21.435 23.167 1.00 0.00 C ATOM 425 O LYS A 33 22.388 20.982 22.068 1.00 0.00 O ATOM 426 CB LYS A 33 20.684 20.636 24.396 1.00 0.00 C ATOM 427 CG LYS A 33 20.746 20.307 25.882 1.00 0.00 C ATOM 428 CD LYS A 33 19.976 21.410 26.596 1.00 0.00 C ATOM 429 CE LYS A 33 20.133 21.039 28.035 1.00 0.00 C ATOM 430 NZ LYS A 33 21.381 21.595 28.590 1.00 0.00 N ATOM 0 H LYS A 33 19.901 22.906 23.733 1.00 0.00 H new ATOM 0 HA LYS A 33 22.129 22.091 25.109 1.00 0.00 H new ATOM 0 HB2 LYS A 33 19.666 20.883 24.095 1.00 0.00 H new ATOM 0 HB3 LYS A 33 20.995 19.781 23.796 1.00 0.00 H new ATOM 0 HG2 LYS A 33 20.304 19.331 26.083 1.00 0.00 H new ATOM 0 HG3 LYS A 33 21.779 20.267 26.229 1.00 0.00 H new ATOM 0 HD2 LYS A 33 20.390 22.396 26.384 1.00 0.00 H new ATOM 0 HD3 LYS A 33 18.929 21.433 26.295 1.00 0.00 H new ATOM 0 HE2 LYS A 33 19.281 21.409 28.605 1.00 0.00 H new ATOM 0 HE3 LYS A 33 20.137 19.954 28.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 21.580 21.151 29.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 22.167 21.405 27.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 21.277 22.622 28.717 1.00 0.00 H new ATOM 444 N CYS A 34 23.930 21.630 23.575 1.00 0.00 N ATOM 445 CA CYS A 34 25.090 21.254 22.794 1.00 0.00 C ATOM 446 C CYS A 34 25.480 19.786 23.058 1.00 0.00 C ATOM 447 O CYS A 34 26.491 19.314 22.537 1.00 0.00 O ATOM 448 CB CYS A 34 26.184 22.222 23.134 1.00 0.00 C ATOM 449 SG CYS A 34 26.759 22.267 24.847 1.00 0.00 S ATOM 0 H CYS A 34 24.162 22.060 24.470 1.00 0.00 H new ATOM 0 HA CYS A 34 24.883 21.308 21.725 1.00 0.00 H new ATOM 0 HB2 CYS A 34 27.040 21.998 22.498 1.00 0.00 H new ATOM 0 HB3 CYS A 34 25.842 23.222 22.868 1.00 0.00 H new ATOM 454 N ASN A 35 24.686 19.066 23.852 1.00 0.00 N ATOM 455 CA ASN A 35 24.914 17.688 24.268 1.00 0.00 C ATOM 456 C ASN A 35 23.586 16.992 24.617 1.00 0.00 C ATOM 457 O ASN A 35 22.537 17.636 24.600 1.00 0.00 O ATOM 458 CB ASN A 35 25.865 17.702 25.476 1.00 0.00 C ATOM 459 CG ASN A 35 25.371 18.521 26.665 1.00 0.00 C ATOM 460 OD1 ASN A 35 24.621 19.483 26.573 1.00 0.00 O ATOM 461 ND2 ASN A 35 25.762 18.135 27.841 1.00 0.00 N ATOM 0 H ASN A 35 23.825 19.451 24.240 1.00 0.00 H new ATOM 0 HA ASN A 35 25.364 17.123 23.451 1.00 0.00 H new ATOM 0 HB2 ASN A 35 26.031 16.675 25.803 1.00 0.00 H new ATOM 0 HB3 ASN A 35 26.830 18.095 25.157 1.00 0.00 H new ATOM 0 HD21 ASN A 35 25.444 18.632 28.673 1.00 0.00 H new ATOM 0 HD22 ASN A 35 26.387 17.334 27.933 1.00 0.00 H new ATOM 468 N ASP A 36 23.647 15.699 24.944 1.00 0.00 N ATOM 469 CA ASP A 36 22.490 14.885 25.354 1.00 0.00 C ATOM 470 C ASP A 36 22.130 15.118 26.829 1.00 0.00 C ATOM 471 O ASP A 36 20.994 15.413 27.172 1.00 0.00 O ATOM 472 CB ASP A 36 22.815 13.410 25.114 1.00 0.00 C ATOM 473 CG ASP A 36 21.603 12.490 25.317 1.00 0.00 C ATOM 474 OD1 ASP A 36 20.657 12.529 24.497 1.00 0.00 O ATOM 475 OD2 ASP A 36 21.644 11.699 26.287 1.00 0.00 O ATOM 0 H ASP A 36 24.521 15.173 24.932 1.00 0.00 H new ATOM 0 HA ASP A 36 21.625 15.180 24.760 1.00 0.00 H new ATOM 0 HB2 ASP A 36 23.192 13.287 24.099 1.00 0.00 H new ATOM 0 HB3 ASP A 36 23.614 13.105 25.790 1.00 0.00 H new ATOM 480 N GLU A 37 23.127 14.989 27.701 1.00 0.00 N ATOM 481 CA GLU A 37 23.058 15.218 29.132 1.00 0.00 C ATOM 482 C GLU A 37 23.134 16.732 29.411 1.00 0.00 C ATOM 483 O GLU A 37 23.196 17.555 28.495 1.00 0.00 O ATOM 484 CB GLU A 37 24.218 14.490 29.847 1.00 0.00 C ATOM 485 CG GLU A 37 25.564 14.989 29.327 1.00 0.00 C ATOM 486 CD GLU A 37 26.765 14.490 30.147 1.00 0.00 C ATOM 487 OE1 GLU A 37 27.153 13.309 30.043 1.00 0.00 O ATOM 488 OE2 GLU A 37 27.363 15.312 30.881 1.00 0.00 O ATOM 0 H GLU A 37 24.060 14.704 27.403 1.00 0.00 H new ATOM 0 HA GLU A 37 22.115 14.825 29.513 1.00 0.00 H new ATOM 0 HB2 GLU A 37 24.152 14.657 30.922 1.00 0.00 H new ATOM 0 HB3 GLU A 37 24.135 13.415 29.686 1.00 0.00 H new ATOM 0 HG2 GLU A 37 25.684 14.671 28.292 1.00 0.00 H new ATOM 0 HG3 GLU A 37 25.562 16.079 29.327 1.00 0.00 H new ATOM 495 N TYR A 38 23.206 17.151 30.676 1.00 0.00 N ATOM 496 CA TYR A 38 23.337 18.553 31.029 1.00 0.00 C ATOM 497 C TYR A 38 24.275 18.711 32.222 1.00 0.00 C ATOM 498 O TYR A 38 25.369 19.243 32.069 1.00 0.00 O ATOM 499 CB TYR A 38 21.978 19.134 31.320 1.00 0.00 C ATOM 500 CG TYR A 38 20.794 18.286 31.005 1.00 0.00 C ATOM 501 CD1 TYR A 38 20.461 18.105 29.662 1.00 0.00 C ATOM 502 CD2 TYR A 38 20.224 17.528 32.032 1.00 0.00 C ATOM 503 CE1 TYR A 38 19.571 17.084 29.328 1.00 0.00 C ATOM 504 CE2 TYR A 38 19.308 16.524 31.697 1.00 0.00 C ATOM 505 CZ TYR A 38 18.973 16.295 30.339 1.00 0.00 C ATOM 506 OH TYR A 38 18.111 15.300 30.003 1.00 0.00 O ATOM 0 H TYR A 38 23.175 16.523 31.479 1.00 0.00 H new ATOM 0 HA TYR A 38 23.770 19.099 30.191 1.00 0.00 H new ATOM 0 HB2 TYR A 38 21.939 19.389 32.379 1.00 0.00 H new ATOM 0 HB3 TYR A 38 21.883 20.067 30.764 1.00 0.00 H new ATOM 0 HD1 TYR A 38 20.883 18.741 28.898 1.00 0.00 H new ATOM 0 HD2 TYR A 38 20.485 17.713 33.063 1.00 0.00 H new ATOM 0 HE1 TYR A 38 19.337 16.895 28.291 1.00 0.00 H new ATOM 0 HE2 TYR A 38 18.857 15.924 32.473 1.00 0.00 H new ATOM 0 HH TYR A 38 17.792 14.855 30.816 1.00 0.00 H new ATOM 516 N ASN A 39 23.811 18.274 33.399 1.00 0.00 N ATOM 517 CA ASN A 39 24.504 18.361 34.665 1.00 0.00 C ATOM 518 C ASN A 39 23.749 17.711 35.835 1.00 0.00 C ATOM 519 O ASN A 39 22.609 17.272 35.732 1.00 0.00 O ATOM 520 CB ASN A 39 24.875 19.828 34.990 1.00 0.00 C ATOM 521 CG ASN A 39 26.320 19.922 35.435 1.00 0.00 C ATOM 522 OD1 ASN A 39 26.720 19.339 36.425 1.00 0.00 O ATOM 523 ND2 ASN A 39 27.125 20.628 34.696 1.00 0.00 N ATOM 0 H ASN A 39 22.897 17.831 33.485 1.00 0.00 H new ATOM 0 HA ASN A 39 25.418 17.780 34.545 1.00 0.00 H new ATOM 0 HB2 ASN A 39 24.717 20.453 34.111 1.00 0.00 H new ATOM 0 HB3 ASN A 39 24.221 20.210 35.774 1.00 0.00 H new ATOM 0 HD21 ASN A 39 28.112 20.700 34.943 1.00 0.00 H new ATOM 0 HD22 ASN A 39 26.769 21.109 33.870 1.00 0.00 H new ATOM 530 N ILE A 40 24.431 17.727 36.977 1.00 0.00 N ATOM 531 CA ILE A 40 24.082 17.291 38.324 1.00 0.00 C ATOM 532 C ILE A 40 22.689 17.713 38.810 1.00 0.00 C ATOM 533 O ILE A 40 21.994 17.009 39.529 1.00 0.00 O ATOM 534 CB ILE A 40 25.161 17.965 39.225 1.00 0.00 C ATOM 535 CG1 ILE A 40 25.095 17.595 40.705 1.00 0.00 C ATOM 536 CG2 ILE A 40 25.055 19.490 39.191 1.00 0.00 C ATOM 537 CD1 ILE A 40 25.093 16.078 40.829 1.00 0.00 C ATOM 0 H ILE A 40 25.380 18.102 36.975 1.00 0.00 H new ATOM 0 HA ILE A 40 24.056 16.202 38.355 1.00 0.00 H new ATOM 0 HB ILE A 40 26.092 17.592 38.798 1.00 0.00 H new ATOM 0 HG12 ILE A 40 25.947 18.017 41.238 1.00 0.00 H new ATOM 0 HG13 ILE A 40 24.196 18.012 41.159 1.00 0.00 H new ATOM 0 HG21 ILE A 40 25.824 19.923 39.831 1.00 0.00 H new ATOM 0 HG22 ILE A 40 25.194 19.842 38.169 1.00 0.00 H new ATOM 0 HG23 ILE A 40 24.071 19.794 39.549 1.00 0.00 H new ATOM 0 HD11 ILE A 40 25.046 15.799 41.882 1.00 0.00 H new ATOM 0 HD12 ILE A 40 24.227 15.671 40.307 1.00 0.00 H new ATOM 0 HD13 ILE A 40 26.005 15.676 40.387 1.00 0.00 H new ATOM 549 N ALA A 41 22.359 18.928 38.402 1.00 0.00 N ATOM 550 CA ALA A 41 21.171 19.683 38.705 1.00 0.00 C ATOM 551 C ALA A 41 20.780 20.635 37.566 1.00 0.00 C ATOM 552 O ALA A 41 19.624 20.838 37.209 1.00 0.00 O ATOM 553 CB ALA A 41 21.532 20.544 39.921 1.00 0.00 C ATOM 0 H ALA A 41 22.983 19.454 37.791 1.00 0.00 H new ATOM 0 HA ALA A 41 20.336 19.002 38.870 1.00 0.00 H new ATOM 0 HB1 ALA A 41 20.671 21.147 40.208 1.00 0.00 H new ATOM 0 HB2 ALA A 41 21.816 19.899 40.752 1.00 0.00 H new ATOM 0 HB3 ALA A 41 22.366 21.199 39.668 1.00 0.00 H new ATOM 559 N TYR A 42 21.837 21.269 37.071 1.00 0.00 N ATOM 560 CA TYR A 42 21.956 22.272 36.039 1.00 0.00 C ATOM 561 C TYR A 42 21.876 21.764 34.601 1.00 0.00 C ATOM 562 O TYR A 42 21.598 20.603 34.336 1.00 0.00 O ATOM 563 CB TYR A 42 23.330 22.891 36.191 1.00 0.00 C ATOM 564 CG TYR A 42 23.964 23.097 37.516 1.00 0.00 C ATOM 565 CD1 TYR A 42 23.181 23.228 38.656 1.00 0.00 C ATOM 566 CD2 TYR A 42 25.330 23.380 37.539 1.00 0.00 C ATOM 567 CE1 TYR A 42 23.765 23.644 39.838 1.00 0.00 C ATOM 568 CE2 TYR A 42 25.927 23.775 38.739 1.00 0.00 C ATOM 569 CZ TYR A 42 25.149 23.902 39.916 1.00 0.00 C ATOM 570 OH TYR A 42 25.652 24.394 41.078 1.00 0.00 O ATOM 0 H TYR A 42 22.760 21.052 37.446 1.00 0.00 H new ATOM 0 HA TYR A 42 21.112 22.948 36.177 1.00 0.00 H new ATOM 0 HB2 TYR A 42 24.016 22.277 35.608 1.00 0.00 H new ATOM 0 HB3 TYR A 42 23.288 23.868 35.709 1.00 0.00 H new ATOM 0 HD1 TYR A 42 22.125 23.007 38.619 1.00 0.00 H new ATOM 0 HD2 TYR A 42 25.920 23.295 36.638 1.00 0.00 H new ATOM 0 HE1 TYR A 42 23.151 23.774 40.717 1.00 0.00 H new ATOM 0 HE2 TYR A 42 26.986 23.984 38.769 1.00 0.00 H new ATOM 0 HH TYR A 42 26.619 24.522 40.987 1.00 0.00 H new ATOM 580 N GLU A 43 22.248 22.655 33.688 1.00 0.00 N ATOM 581 CA GLU A 43 22.309 22.380 32.261 1.00 0.00 C ATOM 582 C GLU A 43 23.367 23.198 31.513 1.00 0.00 C ATOM 583 O GLU A 43 23.376 24.426 31.537 1.00 0.00 O ATOM 584 CB GLU A 43 20.990 22.723 31.587 1.00 0.00 C ATOM 585 CG GLU A 43 19.772 21.789 31.500 1.00 0.00 C ATOM 586 CD GLU A 43 18.623 22.577 30.845 1.00 0.00 C ATOM 587 OE1 GLU A 43 18.905 23.106 29.737 1.00 0.00 O ATOM 588 OE2 GLU A 43 17.507 22.588 31.409 1.00 0.00 O ATOM 0 H GLU A 43 22.521 23.608 33.927 1.00 0.00 H new ATOM 0 HA GLU A 43 22.554 21.319 32.206 1.00 0.00 H new ATOM 0 HB2 GLU A 43 20.635 23.633 32.071 1.00 0.00 H new ATOM 0 HB3 GLU A 43 21.239 22.985 30.559 1.00 0.00 H new ATOM 0 HG2 GLU A 43 20.011 20.903 30.913 1.00 0.00 H new ATOM 0 HG3 GLU A 43 19.482 21.445 32.493 1.00 0.00 H new ATOM 595 N CYS A 44 24.143 22.484 30.722 1.00 0.00 N ATOM 596 CA CYS A 44 25.179 23.058 29.870 1.00 0.00 C ATOM 597 C CYS A 44 24.601 23.290 28.468 1.00 0.00 C ATOM 598 O CYS A 44 23.937 22.427 27.887 1.00 0.00 O ATOM 599 CB CYS A 44 26.413 22.147 29.941 1.00 0.00 C ATOM 600 SG CYS A 44 26.988 21.922 31.645 1.00 0.00 S ATOM 0 H CYS A 44 24.074 21.469 30.648 1.00 0.00 H new ATOM 0 HA CYS A 44 25.512 24.041 30.204 1.00 0.00 H new ATOM 0 HB2 CYS A 44 26.173 21.176 29.507 1.00 0.00 H new ATOM 0 HB3 CYS A 44 27.216 22.575 29.340 1.00 0.00 H new ATOM 605 N CYS A 45 24.792 24.493 27.936 1.00 0.00 N ATOM 606 CA CYS A 45 24.377 24.950 26.606 1.00 0.00 C ATOM 607 C CYS A 45 25.530 25.709 25.968 1.00 0.00 C ATOM 608 O CYS A 45 26.562 25.969 26.582 1.00 0.00 O ATOM 609 CB CYS A 45 23.137 25.855 26.684 1.00 0.00 C ATOM 610 SG CYS A 45 21.659 25.139 27.461 1.00 0.00 S ATOM 0 H CYS A 45 25.273 25.228 28.455 1.00 0.00 H new ATOM 0 HA CYS A 45 24.114 24.081 26.003 1.00 0.00 H new ATOM 0 HB2 CYS A 45 23.407 26.758 27.232 1.00 0.00 H new ATOM 0 HB3 CYS A 45 22.875 26.163 25.672 1.00 0.00 H new ATOM 615 N LYS A 46 25.355 26.101 24.712 1.00 0.00 N ATOM 616 CA LYS A 46 26.332 26.881 23.936 1.00 0.00 C ATOM 617 C LYS A 46 25.696 28.036 23.146 1.00 0.00 C ATOM 618 O LYS A 46 24.461 28.078 23.043 1.00 0.00 O ATOM 619 CB LYS A 46 27.244 25.921 23.175 1.00 0.00 C ATOM 620 CG LYS A 46 26.947 25.698 21.717 1.00 0.00 C ATOM 621 CD LYS A 46 25.528 25.218 21.535 1.00 0.00 C ATOM 622 CE LYS A 46 24.695 26.245 20.808 1.00 0.00 C ATOM 623 NZ LYS A 46 23.339 26.308 21.406 1.00 0.00 N ATOM 0 H LYS A 46 24.510 25.883 24.184 1.00 0.00 H new ATOM 0 HA LYS A 46 26.991 27.439 24.601 1.00 0.00 H new ATOM 0 HB2 LYS A 46 28.266 26.289 23.259 1.00 0.00 H new ATOM 0 HB3 LYS A 46 27.211 24.954 23.678 1.00 0.00 H new ATOM 0 HG2 LYS A 46 27.098 26.625 21.163 1.00 0.00 H new ATOM 0 HG3 LYS A 46 27.641 24.965 21.306 1.00 0.00 H new ATOM 0 HD2 LYS A 46 25.526 24.282 20.976 1.00 0.00 H new ATOM 0 HD3 LYS A 46 25.084 25.008 22.508 1.00 0.00 H new ATOM 0 HE2 LYS A 46 25.174 27.222 20.867 1.00 0.00 H new ATOM 0 HE3 LYS A 46 24.625 25.987 19.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 22.632 26.427 20.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 23.147 25.427 21.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 23.286 27.114 22.061 1.00 0.00 H new ATOM 637 N GLN A 47 26.531 28.915 22.602 1.00 0.00 N ATOM 638 CA GLN A 47 26.162 30.053 21.751 1.00 0.00 C ATOM 639 C GLN A 47 27.249 30.472 20.748 1.00 0.00 C ATOM 640 O GLN A 47 27.575 29.609 19.906 1.00 0.00 O ATOM 641 CB GLN A 47 25.613 31.184 22.655 1.00 0.00 C ATOM 642 CG GLN A 47 24.203 31.525 22.214 1.00 0.00 C ATOM 643 CD GLN A 47 23.645 32.794 22.825 1.00 0.00 C ATOM 644 OE1 GLN A 47 24.330 33.662 23.361 1.00 0.00 O ATOM 645 NE2 GLN A 47 22.346 32.922 22.755 1.00 0.00 N ATOM 0 H GLN A 47 27.539 28.854 22.748 1.00 0.00 H new ATOM 0 HA GLN A 47 25.362 29.751 21.074 1.00 0.00 H new ATOM 0 HB2 GLN A 47 25.615 30.867 23.698 1.00 0.00 H new ATOM 0 HB3 GLN A 47 26.252 32.064 22.587 1.00 0.00 H new ATOM 0 HG2 GLN A 47 24.189 31.622 21.128 1.00 0.00 H new ATOM 0 HG3 GLN A 47 23.545 30.694 22.468 1.00 0.00 H new ATOM 0 HE21 GLN A 47 21.785 32.196 22.308 1.00 0.00 H new ATOM 0 HE22 GLN A 47 21.893 33.747 23.147 1.00 0.00 H new