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 -32:sc= 0.204 USER MOD Single : A 21 THR OG1 : rot 126:sc= 0.295 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -0.336 X(o=-0.34,f=-0.0025) USER MOD Single : A 33 LYS NZ :NH3+ -109:sc= 0.506 (180deg=-3.44!) USER MOD Single : A 35 ASN : amide:sc= -1.14 K(o=-1.1,f=-2.9!) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -0.56 K(o=-0.56,f=-7!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -143:sc= 0.422 (180deg=-1.12) USER MOD Single : A 47 GLN : amide:sc= -0.318 K(o=-0.32,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 31.305 25.961 30.904 1.00 0.00 N ATOM 40 CA CYS A 4 30.965 24.593 30.570 1.00 0.00 C ATOM 41 C CYS A 4 30.978 24.347 29.071 1.00 0.00 C ATOM 42 O CYS A 4 30.492 25.158 28.288 1.00 0.00 O ATOM 43 CB CYS A 4 29.621 24.330 31.214 1.00 0.00 C ATOM 44 SG CYS A 4 28.833 22.744 30.831 1.00 0.00 S ATOM 0 HA CYS A 4 31.708 23.892 30.951 1.00 0.00 H new ATOM 0 HB2 CYS A 4 29.742 24.398 32.295 1.00 0.00 H new ATOM 0 HB3 CYS A 4 28.940 25.128 30.919 1.00 0.00 H new ATOM 49 N ARG A 5 31.577 23.217 28.687 1.00 0.00 N ATOM 50 CA ARG A 5 31.715 22.793 27.304 1.00 0.00 C ATOM 51 C ARG A 5 30.607 21.855 26.838 1.00 0.00 C ATOM 52 O ARG A 5 29.871 21.246 27.606 1.00 0.00 O ATOM 53 CB ARG A 5 33.086 22.206 27.017 1.00 0.00 C ATOM 54 CG ARG A 5 33.406 21.020 27.880 1.00 0.00 C ATOM 55 CD ARG A 5 34.770 20.499 27.444 1.00 0.00 C ATOM 56 NE ARG A 5 35.781 20.675 28.462 1.00 0.00 N ATOM 57 CZ ARG A 5 35.821 20.127 29.652 1.00 0.00 C ATOM 58 NH1 ARG A 5 35.056 19.155 30.057 1.00 0.00 N ATOM 59 NH2 ARG A 5 36.631 20.668 30.489 1.00 0.00 N ATOM 0 H ARG A 5 31.987 22.560 29.351 1.00 0.00 H new ATOM 0 HA ARG A 5 31.611 23.705 26.717 1.00 0.00 H new ATOM 0 HB2 ARG A 5 33.137 21.911 25.969 1.00 0.00 H new ATOM 0 HB3 ARG A 5 33.844 22.975 27.169 1.00 0.00 H new ATOM 0 HG2 ARG A 5 33.421 21.303 28.932 1.00 0.00 H new ATOM 0 HG3 ARG A 5 32.646 20.247 27.769 1.00 0.00 H new ATOM 0 HD2 ARG A 5 34.689 19.441 27.196 1.00 0.00 H new ATOM 0 HD3 ARG A 5 35.080 21.016 26.536 1.00 0.00 H new ATOM 0 HE ARG A 5 36.553 21.298 28.227 1.00 0.00 H new ATOM 0 HH11 ARG A 5 34.357 18.760 29.428 1.00 0.00 H new ATOM 0 HH12 ARG A 5 35.156 18.788 31.003 1.00 0.00 H new ATOM 0 HH21 ARG A 5 37.192 21.473 30.209 1.00 0.00 H new ATOM 0 HH22 ARG A 5 36.714 20.293 31.434 1.00 0.00 H new ATOM 73 N CYS A 6 30.526 21.803 25.526 1.00 0.00 N ATOM 74 CA CYS A 6 29.573 21.028 24.742 1.00 0.00 C ATOM 75 C CYS A 6 30.179 19.612 24.544 1.00 0.00 C ATOM 76 O CYS A 6 31.326 19.389 24.936 1.00 0.00 O ATOM 77 CB CYS A 6 29.202 21.954 23.559 1.00 0.00 C ATOM 78 SG CYS A 6 28.624 23.557 24.190 1.00 0.00 S ATOM 0 H CYS A 6 31.164 22.335 24.934 1.00 0.00 H new ATOM 0 HA CYS A 6 28.605 20.765 25.168 1.00 0.00 H new ATOM 0 HB2 CYS A 6 30.068 22.098 22.913 1.00 0.00 H new ATOM 0 HB3 CYS A 6 28.425 21.490 22.952 1.00 0.00 H new ATOM 218 N LEU A 18 36.000 26.889 27.246 1.00 0.00 N ATOM 219 CA LEU A 18 34.632 26.796 27.710 1.00 0.00 C ATOM 220 C LEU A 18 33.758 27.971 27.213 1.00 0.00 C ATOM 221 O LEU A 18 33.205 28.719 28.004 1.00 0.00 O ATOM 222 CB LEU A 18 34.673 26.637 29.231 1.00 0.00 C ATOM 223 CG LEU A 18 35.321 25.285 29.584 1.00 0.00 C ATOM 224 CD1 LEU A 18 35.741 25.342 31.012 1.00 0.00 C ATOM 225 CD2 LEU A 18 34.252 24.226 29.463 1.00 0.00 C ATOM 0 HA LEU A 18 34.139 25.923 27.283 1.00 0.00 H new ATOM 0 HB2 LEU A 18 35.240 27.453 29.678 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.664 26.688 29.641 1.00 0.00 H new ATOM 0 HG LEU A 18 36.169 25.070 28.934 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.205 24.396 31.293 1.00 0.00 H new ATOM 0 HD12 LEU A 18 36.457 26.152 31.149 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.869 25.519 31.641 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.676 23.252 29.706 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.438 24.450 30.152 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.869 24.210 28.443 1.00 0.00 H new ATOM 237 N SER A 19 33.615 28.101 25.892 1.00 0.00 N ATOM 238 CA SER A 19 32.775 29.138 25.239 1.00 0.00 C ATOM 239 C SER A 19 31.268 28.887 25.472 1.00 0.00 C ATOM 240 O SER A 19 30.438 29.720 25.116 1.00 0.00 O ATOM 241 CB SER A 19 33.051 29.174 23.724 1.00 0.00 C ATOM 242 OG SER A 19 32.482 30.334 23.137 1.00 0.00 O ATOM 0 H SER A 19 34.082 27.485 25.226 1.00 0.00 H new ATOM 0 HA SER A 19 33.039 30.095 25.689 1.00 0.00 H new ATOM 0 HB2 SER A 19 34.126 29.160 23.545 1.00 0.00 H new ATOM 0 HB3 SER A 19 32.638 28.282 23.253 1.00 0.00 H new ATOM 0 HG SER A 19 31.668 30.581 23.623 1.00 0.00 H new ATOM 248 N GLY A 20 30.916 27.714 25.995 1.00 0.00 N ATOM 249 CA GLY A 20 29.562 27.334 26.339 1.00 0.00 C ATOM 250 C GLY A 20 29.306 27.813 27.778 1.00 0.00 C ATOM 251 O GLY A 20 30.160 28.423 28.427 1.00 0.00 O ATOM 0 H GLY A 20 31.596 26.981 26.195 1.00 0.00 H new ATOM 0 HA2 GLY A 20 28.849 27.787 25.650 1.00 0.00 H new ATOM 0 HA3 GLY A 20 29.435 26.254 26.265 1.00 0.00 H new ATOM 255 N THR A 21 28.125 27.565 28.333 1.00 0.00 N ATOM 256 CA THR A 21 27.810 28.038 29.679 1.00 0.00 C ATOM 257 C THR A 21 26.790 27.171 30.371 1.00 0.00 C ATOM 258 O THR A 21 25.812 26.763 29.745 1.00 0.00 O ATOM 259 CB THR A 21 27.204 29.462 29.572 1.00 0.00 C ATOM 260 OG1 THR A 21 28.064 30.319 28.848 1.00 0.00 O ATOM 261 CG2 THR A 21 26.959 30.173 30.889 1.00 0.00 C ATOM 0 H THR A 21 27.375 27.044 27.878 1.00 0.00 H new ATOM 0 HA THR A 21 28.735 28.017 30.255 1.00 0.00 H new ATOM 0 HB THR A 21 26.245 29.282 29.085 1.00 0.00 H new ATOM 0 HG1 THR A 21 27.570 30.729 28.108 1.00 0.00 H new ATOM 0 HG21 THR A 21 26.535 31.158 30.697 1.00 0.00 H new ATOM 0 HG22 THR A 21 26.264 29.590 31.493 1.00 0.00 H new ATOM 0 HG23 THR A 21 27.902 30.282 31.425 1.00 0.00 H new ATOM 269 N VAL A 22 27.032 26.831 31.640 1.00 0.00 N ATOM 270 CA VAL A 22 26.104 26.076 32.430 1.00 0.00 C ATOM 271 C VAL A 22 25.298 27.101 33.208 1.00 0.00 C ATOM 272 O VAL A 22 25.778 28.111 33.742 1.00 0.00 O ATOM 273 CB VAL A 22 26.625 24.922 33.238 1.00 0.00 C ATOM 274 CG1 VAL A 22 27.806 25.193 34.090 1.00 0.00 C ATOM 275 CG2 VAL A 22 25.494 24.372 34.104 1.00 0.00 C ATOM 0 H VAL A 22 27.888 27.082 32.135 1.00 0.00 H new ATOM 0 HA VAL A 22 25.478 25.491 31.756 1.00 0.00 H new ATOM 0 HB VAL A 22 26.979 24.201 32.501 1.00 0.00 H new ATOM 0 HG11 VAL A 22 28.087 24.284 34.623 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.638 25.519 33.466 1.00 0.00 H new ATOM 0 HG13 VAL A 22 27.564 25.975 34.809 1.00 0.00 H new ATOM 0 HG21 VAL A 22 25.863 23.533 34.695 1.00 0.00 H new ATOM 0 HG22 VAL A 22 25.133 25.155 34.771 1.00 0.00 H new ATOM 0 HG23 VAL A 22 24.678 24.035 33.465 1.00 0.00 H new ATOM 285 N TRP A 23 24.027 26.810 33.132 1.00 0.00 N ATOM 286 CA TRP A 23 22.884 27.467 33.680 1.00 0.00 C ATOM 287 C TRP A 23 22.280 26.394 34.532 1.00 0.00 C ATOM 288 O TRP A 23 22.182 25.229 34.128 1.00 0.00 O ATOM 289 CB TRP A 23 21.923 27.868 32.579 1.00 0.00 C ATOM 290 CG TRP A 23 22.577 28.497 31.397 1.00 0.00 C ATOM 291 CD1 TRP A 23 23.045 27.822 30.323 1.00 0.00 C ATOM 292 CD2 TRP A 23 22.923 29.892 31.193 1.00 0.00 C ATOM 293 NE1 TRP A 23 23.676 28.707 29.475 1.00 0.00 N ATOM 294 CE2 TRP A 23 23.590 29.993 29.947 1.00 0.00 C ATOM 295 CE3 TRP A 23 22.724 31.087 31.918 1.00 0.00 C ATOM 296 CZ2 TRP A 23 24.031 31.214 29.459 1.00 0.00 C ATOM 297 CZ3 TRP A 23 23.063 32.343 31.375 1.00 0.00 C ATOM 298 CH2 TRP A 23 23.724 32.404 30.134 1.00 0.00 C ATOM 0 H TRP A 23 23.737 25.986 32.606 1.00 0.00 H new ATOM 0 HA TRP A 23 23.122 28.382 34.223 1.00 0.00 H new ATOM 0 HB2 TRP A 23 21.376 26.985 32.250 1.00 0.00 H new ATOM 0 HB3 TRP A 23 21.190 28.563 32.987 1.00 0.00 H new ATOM 0 HD1 TRP A 23 22.941 26.760 30.156 1.00 0.00 H new ATOM 0 HE1 TRP A 23 24.146 28.441 28.610 1.00 0.00 H new ATOM 0 HE3 TRP A 23 22.302 31.038 32.911 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 24.616 31.248 28.552 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 22.818 33.250 31.907 1.00 0.00 H new ATOM 0 HH2 TRP A 23 23.992 33.358 29.706 1.00 0.00 H new ATOM 309 N VAL A 24 21.988 26.750 35.770 1.00 0.00 N ATOM 310 CA VAL A 24 21.459 25.790 36.712 1.00 0.00 C ATOM 311 C VAL A 24 19.984 26.024 36.873 1.00 0.00 C ATOM 312 O VAL A 24 19.472 27.118 36.639 1.00 0.00 O ATOM 313 CB VAL A 24 22.271 25.725 37.996 1.00 0.00 C ATOM 314 CG1 VAL A 24 23.772 25.971 37.672 1.00 0.00 C ATOM 315 CG2 VAL A 24 21.629 26.462 39.170 1.00 0.00 C ATOM 0 H VAL A 24 22.109 27.692 36.142 1.00 0.00 H new ATOM 0 HA VAL A 24 21.566 24.778 36.322 1.00 0.00 H new ATOM 0 HB VAL A 24 22.255 24.719 38.415 1.00 0.00 H new ATOM 0 HG11 VAL A 24 24.355 25.925 38.592 1.00 0.00 H new ATOM 0 HG12 VAL A 24 24.125 25.207 36.980 1.00 0.00 H new ATOM 0 HG13 VAL A 24 23.890 26.955 37.217 1.00 0.00 H new ATOM 0 HG21 VAL A 24 22.266 26.371 40.049 1.00 0.00 H new ATOM 0 HG22 VAL A 24 21.509 27.515 38.917 1.00 0.00 H new ATOM 0 HG23 VAL A 24 20.653 26.027 39.383 1.00 0.00 H new ATOM 325 N GLY A 25 19.304 24.970 37.272 1.00 0.00 N ATOM 326 CA GLY A 25 17.872 25.087 37.405 1.00 0.00 C ATOM 327 C GLY A 25 17.111 24.955 36.059 1.00 0.00 C ATOM 328 O GLY A 25 16.048 24.340 36.062 1.00 0.00 O ATOM 0 H GLY A 25 19.701 24.059 37.501 1.00 0.00 H new ATOM 0 HA2 GLY A 25 17.515 24.319 38.091 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.635 26.051 37.854 1.00 0.00 H new ATOM 332 N SER A 26 17.678 25.454 34.944 1.00 0.00 N ATOM 333 CA SER A 26 17.257 25.444 33.536 1.00 0.00 C ATOM 334 C SER A 26 18.209 26.245 32.615 1.00 0.00 C ATOM 335 O SER A 26 19.009 27.040 33.110 1.00 0.00 O ATOM 336 CB SER A 26 15.868 26.064 33.395 1.00 0.00 C ATOM 337 OG SER A 26 15.897 27.487 33.489 1.00 0.00 O ATOM 0 H SER A 26 18.570 25.942 35.028 1.00 0.00 H new ATOM 0 HA SER A 26 17.266 24.397 33.231 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.439 25.774 32.436 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.214 25.664 34.170 1.00 0.00 H new ATOM 0 HG SER A 26 14.988 27.840 33.392 1.00 0.00 H new ATOM 343 N CYS A 27 18.093 26.119 31.280 1.00 0.00 N ATOM 344 CA CYS A 27 18.890 26.865 30.277 1.00 0.00 C ATOM 345 C CYS A 27 18.394 28.316 30.177 1.00 0.00 C ATOM 346 O CYS A 27 17.313 28.686 30.644 1.00 0.00 O ATOM 347 CB CYS A 27 18.737 26.212 28.885 1.00 0.00 C ATOM 348 SG CYS A 27 19.887 26.695 27.567 1.00 0.00 S ATOM 0 H CYS A 27 17.424 25.478 30.853 1.00 0.00 H new ATOM 0 HA CYS A 27 19.933 26.845 30.592 1.00 0.00 H new ATOM 0 HB2 CYS A 27 18.817 25.133 29.015 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.726 26.416 28.533 1.00 0.00 H new ATOM 353 N ALA A 28 19.218 29.134 29.521 1.00 0.00 N ATOM 354 CA ALA A 28 18.996 30.532 29.225 1.00 0.00 C ATOM 355 C ALA A 28 18.076 30.687 27.993 1.00 0.00 C ATOM 356 O ALA A 28 18.260 30.012 26.986 1.00 0.00 O ATOM 357 CB ALA A 28 20.393 31.112 29.013 1.00 0.00 C ATOM 0 H ALA A 28 20.115 28.806 29.163 1.00 0.00 H new ATOM 0 HA ALA A 28 18.479 31.064 30.024 1.00 0.00 H new ATOM 0 HB1 ALA A 28 20.315 32.174 28.783 1.00 0.00 H new ATOM 0 HB2 ALA A 28 20.983 30.980 29.920 1.00 0.00 H new ATOM 0 HB3 ALA A 28 20.879 30.596 28.185 1.00 0.00 H new ATOM 363 N SER A 29 17.121 31.614 28.088 1.00 0.00 N ATOM 364 CA SER A 29 16.051 31.962 27.141 1.00 0.00 C ATOM 365 C SER A 29 16.300 31.746 25.638 1.00 0.00 C ATOM 366 O SER A 29 15.553 31.024 24.982 1.00 0.00 O ATOM 367 CB SER A 29 15.521 33.366 27.475 1.00 0.00 C ATOM 368 OG SER A 29 15.875 34.389 26.569 1.00 0.00 O ATOM 0 H SER A 29 17.070 32.205 28.918 1.00 0.00 H new ATOM 0 HA SER A 29 15.283 31.206 27.304 1.00 0.00 H new ATOM 0 HB2 SER A 29 14.434 33.319 27.533 1.00 0.00 H new ATOM 0 HB3 SER A 29 15.881 33.643 28.466 1.00 0.00 H new ATOM 0 HG SER A 29 15.490 35.239 26.868 1.00 0.00 H new ATOM 374 N GLY A 30 17.367 32.332 25.102 1.00 0.00 N ATOM 375 CA GLY A 30 17.713 32.273 23.673 1.00 0.00 C ATOM 376 C GLY A 30 18.759 31.239 23.290 1.00 0.00 C ATOM 377 O GLY A 30 19.294 31.288 22.187 1.00 0.00 O ATOM 0 H GLY A 30 18.032 32.873 25.654 1.00 0.00 H new ATOM 0 HA2 GLY A 30 16.804 32.071 23.106 1.00 0.00 H new ATOM 0 HA3 GLY A 30 18.070 33.255 23.364 1.00 0.00 H new ATOM 381 N TRP A 31 19.155 30.375 24.215 1.00 0.00 N ATOM 382 CA TRP A 31 20.199 29.361 23.997 1.00 0.00 C ATOM 383 C TRP A 31 19.584 27.978 23.705 1.00 0.00 C ATOM 384 O TRP A 31 18.366 27.820 23.685 1.00 0.00 O ATOM 385 CB TRP A 31 21.136 29.297 25.210 1.00 0.00 C ATOM 386 CG TRP A 31 21.839 30.542 25.670 1.00 0.00 C ATOM 387 CD1 TRP A 31 21.323 31.773 25.902 1.00 0.00 C ATOM 388 CD2 TRP A 31 23.252 30.660 25.993 1.00 0.00 C ATOM 389 NE1 TRP A 31 22.346 32.647 26.234 1.00 0.00 N ATOM 390 CE2 TRP A 31 23.572 32.017 26.249 1.00 0.00 C ATOM 391 CE3 TRP A 31 24.317 29.751 26.022 1.00 0.00 C ATOM 392 CZ2 TRP A 31 24.896 32.452 26.439 1.00 0.00 C ATOM 393 CZ3 TRP A 31 25.632 30.149 26.330 1.00 0.00 C ATOM 394 CH2 TRP A 31 25.934 31.505 26.511 1.00 0.00 C ATOM 0 H TRP A 31 18.759 30.352 25.155 1.00 0.00 H new ATOM 0 HA TRP A 31 20.780 29.653 23.122 1.00 0.00 H new ATOM 0 HB2 TRP A 31 20.555 28.921 26.052 1.00 0.00 H new ATOM 0 HB3 TRP A 31 21.901 28.552 24.992 1.00 0.00 H new ATOM 0 HD1 TRP A 31 20.277 32.033 25.838 1.00 0.00 H new ATOM 0 HE1 TRP A 31 22.208 33.636 26.442 1.00 0.00 H new ATOM 0 HE3 TRP A 31 24.123 28.712 25.801 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 25.114 33.506 26.529 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 26.410 29.407 26.427 1.00 0.00 H new ATOM 0 HH2 TRP A 31 26.949 31.819 26.703 1.00 0.00 H new ATOM 405 N HIS A 32 20.411 26.968 23.403 1.00 0.00 N ATOM 406 CA HIS A 32 19.899 25.605 23.154 1.00 0.00 C ATOM 407 C HIS A 32 20.936 24.586 23.618 1.00 0.00 C ATOM 408 O HIS A 32 22.100 24.960 23.840 1.00 0.00 O ATOM 409 CB HIS A 32 19.580 25.308 21.667 1.00 0.00 C ATOM 410 CG HIS A 32 18.787 26.315 20.859 1.00 0.00 C ATOM 411 ND1 HIS A 32 17.633 26.070 20.143 1.00 0.00 N ATOM 412 CD2 HIS A 32 19.218 27.564 20.506 1.00 0.00 C ATOM 413 CE1 HIS A 32 17.378 27.147 19.383 1.00 0.00 C ATOM 414 NE2 HIS A 32 18.339 28.069 19.550 1.00 0.00 N ATOM 0 H HIS A 32 21.424 27.062 23.325 1.00 0.00 H new ATOM 0 HA HIS A 32 18.964 25.533 23.709 1.00 0.00 H new ATOM 0 HB2 HIS A 32 20.529 25.152 21.154 1.00 0.00 H new ATOM 0 HB3 HIS A 32 19.039 24.362 21.631 1.00 0.00 H new ATOM 0 HD2 HIS A 32 20.087 28.070 20.899 1.00 0.00 H new ATOM 0 HE1 HIS A 32 16.523 27.256 18.732 1.00 0.00 H new ATOM 0 HE2 HIS A 32 18.412 28.966 19.070 1.00 0.00 H new ATOM 422 N LYS A 33 20.542 23.311 23.716 1.00 0.00 N ATOM 423 CA LYS A 33 21.419 22.199 24.105 1.00 0.00 C ATOM 424 C LYS A 33 22.523 22.007 23.100 1.00 0.00 C ATOM 425 O LYS A 33 22.283 21.729 21.932 1.00 0.00 O ATOM 426 CB LYS A 33 20.700 20.836 24.265 1.00 0.00 C ATOM 427 CG LYS A 33 20.685 20.465 25.740 1.00 0.00 C ATOM 428 CD LYS A 33 19.622 21.372 26.334 1.00 0.00 C ATOM 429 CE LYS A 33 19.805 21.275 27.815 1.00 0.00 C ATOM 430 NZ LYS A 33 20.703 22.349 28.276 1.00 0.00 N ATOM 0 H LYS A 33 19.585 23.017 23.523 1.00 0.00 H new ATOM 0 HA LYS A 33 21.805 22.493 25.081 1.00 0.00 H new ATOM 0 HB2 LYS A 33 19.682 20.898 23.880 1.00 0.00 H new ATOM 0 HB3 LYS A 33 21.213 20.068 23.687 1.00 0.00 H new ATOM 0 HG2 LYS A 33 20.439 19.413 25.885 1.00 0.00 H new ATOM 0 HG3 LYS A 33 21.657 20.632 26.204 1.00 0.00 H new ATOM 0 HD2 LYS A 33 19.743 22.399 25.989 1.00 0.00 H new ATOM 0 HD3 LYS A 33 18.622 21.052 26.039 1.00 0.00 H new ATOM 0 HE2 LYS A 33 18.840 21.354 28.316 1.00 0.00 H new ATOM 0 HE3 LYS A 33 20.221 20.302 28.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 21.617 21.940 28.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 20.852 23.032 27.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 20.275 22.834 29.090 1.00 0.00 H new ATOM 444 N CYS A 34 23.730 22.238 23.579 1.00 0.00 N ATOM 445 CA CYS A 34 24.915 22.039 22.773 1.00 0.00 C ATOM 446 C CYS A 34 25.428 20.593 22.955 1.00 0.00 C ATOM 447 O CYS A 34 26.478 20.255 22.423 1.00 0.00 O ATOM 448 CB CYS A 34 25.941 23.085 23.148 1.00 0.00 C ATOM 449 SG CYS A 34 26.745 23.027 24.766 1.00 0.00 S ATOM 0 H CYS A 34 23.914 22.565 24.527 1.00 0.00 H new ATOM 0 HA CYS A 34 24.695 22.162 21.712 1.00 0.00 H new ATOM 0 HB2 CYS A 34 26.728 23.052 22.394 1.00 0.00 H new ATOM 0 HB3 CYS A 34 25.458 24.058 23.061 1.00 0.00 H new ATOM 454 N ASN A 35 24.703 19.770 23.722 1.00 0.00 N ATOM 455 CA ASN A 35 25.078 18.395 23.994 1.00 0.00 C ATOM 456 C ASN A 35 23.889 17.548 24.441 1.00 0.00 C ATOM 457 O ASN A 35 22.870 18.096 24.856 1.00 0.00 O ATOM 458 CB ASN A 35 26.191 18.385 25.047 1.00 0.00 C ATOM 459 CG ASN A 35 25.842 19.048 26.367 1.00 0.00 C ATOM 460 OD1 ASN A 35 25.226 20.100 26.468 1.00 0.00 O ATOM 461 ND2 ASN A 35 26.244 18.428 27.442 1.00 0.00 N ATOM 0 H ASN A 35 23.832 20.052 24.172 1.00 0.00 H new ATOM 0 HA ASN A 35 25.440 17.945 23.070 1.00 0.00 H new ATOM 0 HB2 ASN A 35 26.474 17.351 25.243 1.00 0.00 H new ATOM 0 HB3 ASN A 35 27.067 18.882 24.630 1.00 0.00 H new ATOM 0 HD21 ASN A 35 26.044 18.821 28.362 1.00 0.00 H new ATOM 0 HD22 ASN A 35 26.758 17.551 27.363 1.00 0.00 H new ATOM 468 N ASP A 36 24.063 16.221 24.406 1.00 0.00 N ATOM 469 CA ASP A 36 23.034 15.245 24.802 1.00 0.00 C ATOM 470 C ASP A 36 22.797 15.142 26.308 1.00 0.00 C ATOM 471 O ASP A 36 21.694 14.861 26.771 1.00 0.00 O ATOM 472 CB ASP A 36 23.381 13.878 24.240 1.00 0.00 C ATOM 473 CG ASP A 36 22.156 12.961 24.176 1.00 0.00 C ATOM 474 OD1 ASP A 36 21.144 13.290 23.513 1.00 0.00 O ATOM 475 OD2 ASP A 36 22.185 11.881 24.814 1.00 0.00 O ATOM 0 H ASP A 36 24.933 15.787 24.098 1.00 0.00 H new ATOM 0 HA ASP A 36 22.098 15.614 24.382 1.00 0.00 H new ATOM 0 HB2 ASP A 36 23.802 13.992 23.241 1.00 0.00 H new ATOM 0 HB3 ASP A 36 24.150 13.415 24.859 1.00 0.00 H new ATOM 480 N GLU A 37 23.856 15.359 27.073 1.00 0.00 N ATOM 481 CA GLU A 37 23.882 15.395 28.531 1.00 0.00 C ATOM 482 C GLU A 37 23.818 16.878 28.978 1.00 0.00 C ATOM 483 O GLU A 37 23.737 17.782 28.142 1.00 0.00 O ATOM 484 CB GLU A 37 25.090 14.605 29.055 1.00 0.00 C ATOM 485 CG GLU A 37 26.413 15.202 28.567 1.00 0.00 C ATOM 486 CD GLU A 37 27.657 14.445 29.089 1.00 0.00 C ATOM 487 OE1 GLU A 37 27.625 13.190 29.174 1.00 0.00 O ATOM 488 OE2 GLU A 37 28.662 15.135 29.390 1.00 0.00 O ATOM 0 H GLU A 37 24.778 15.525 26.669 1.00 0.00 H new ATOM 0 HA GLU A 37 23.017 14.899 28.971 1.00 0.00 H new ATOM 0 HB2 GLU A 37 25.075 14.597 30.145 1.00 0.00 H new ATOM 0 HB3 GLU A 37 25.016 13.568 28.728 1.00 0.00 H new ATOM 0 HG2 GLU A 37 26.425 15.198 27.477 1.00 0.00 H new ATOM 0 HG3 GLU A 37 26.472 16.244 28.883 1.00 0.00 H new ATOM 495 N TYR A 38 23.906 17.205 30.271 1.00 0.00 N ATOM 496 CA TYR A 38 23.827 18.594 30.715 1.00 0.00 C ATOM 497 C TYR A 38 24.758 18.852 31.891 1.00 0.00 C ATOM 498 O TYR A 38 25.666 19.681 31.797 1.00 0.00 O ATOM 499 CB TYR A 38 22.397 18.967 31.093 1.00 0.00 C ATOM 500 CG TYR A 38 21.359 18.016 30.632 1.00 0.00 C ATOM 501 CD1 TYR A 38 21.076 16.898 31.421 1.00 0.00 C ATOM 502 CD2 TYR A 38 20.919 18.139 29.315 1.00 0.00 C ATOM 503 CE1 TYR A 38 20.360 15.836 30.856 1.00 0.00 C ATOM 504 CE2 TYR A 38 20.210 17.069 28.744 1.00 0.00 C ATOM 505 CZ TYR A 38 19.916 15.917 29.514 1.00 0.00 C ATOM 506 OH TYR A 38 19.244 14.878 28.953 1.00 0.00 O ATOM 0 H TYR A 38 24.031 16.528 31.023 1.00 0.00 H new ATOM 0 HA TYR A 38 24.143 19.220 29.880 1.00 0.00 H new ATOM 0 HB2 TYR A 38 22.334 19.052 32.178 1.00 0.00 H new ATOM 0 HB3 TYR A 38 22.174 19.952 30.683 1.00 0.00 H new ATOM 0 HD1 TYR A 38 21.404 16.854 32.449 1.00 0.00 H new ATOM 0 HD2 TYR A 38 21.118 19.036 28.747 1.00 0.00 H new ATOM 0 HE1 TYR A 38 20.146 14.955 31.443 1.00 0.00 H new ATOM 0 HE2 TYR A 38 19.888 17.125 27.715 1.00 0.00 H new ATOM 0 HH TYR A 38 19.012 15.100 28.027 1.00 0.00 H new ATOM 516 N ASN A 39 24.443 18.195 33.017 1.00 0.00 N ATOM 517 CA ASN A 39 25.131 18.314 34.289 1.00 0.00 C ATOM 518 C ASN A 39 24.530 17.499 35.449 1.00 0.00 C ATOM 519 O ASN A 39 23.481 16.870 35.367 1.00 0.00 O ATOM 520 CB ASN A 39 25.236 19.792 34.713 1.00 0.00 C ATOM 521 CG ASN A 39 26.667 20.175 34.977 1.00 0.00 C ATOM 522 OD1 ASN A 39 27.225 19.881 36.015 1.00 0.00 O ATOM 523 ND2 ASN A 39 27.292 20.795 34.016 1.00 0.00 N ATOM 0 H ASN A 39 23.664 17.538 33.056 1.00 0.00 H new ATOM 0 HA ASN A 39 26.115 17.884 34.101 1.00 0.00 H new ATOM 0 HB2 ASN A 39 24.823 20.429 33.931 1.00 0.00 H new ATOM 0 HB3 ASN A 39 24.639 19.961 35.609 1.00 0.00 H new ATOM 0 HD21 ASN A 39 28.275 21.046 34.125 1.00 0.00 H new ATOM 0 HD22 ASN A 39 26.798 21.030 33.155 1.00 0.00 H new ATOM 530 N ILE A 40 25.240 17.610 36.569 1.00 0.00 N ATOM 531 CA ILE A 40 25.014 17.076 37.897 1.00 0.00 C ATOM 532 C ILE A 40 23.601 17.326 38.445 1.00 0.00 C ATOM 533 O ILE A 40 22.975 16.502 39.098 1.00 0.00 O ATOM 534 CB ILE A 40 26.065 17.813 38.781 1.00 0.00 C ATOM 535 CG1 ILE A 40 26.101 17.381 40.242 1.00 0.00 C ATOM 536 CG2 ILE A 40 25.813 19.320 38.819 1.00 0.00 C ATOM 537 CD1 ILE A 40 26.259 15.867 40.293 1.00 0.00 C ATOM 0 H ILE A 40 26.104 18.152 36.556 1.00 0.00 H new ATOM 0 HA ILE A 40 25.111 15.990 37.889 1.00 0.00 H new ATOM 0 HB ILE A 40 27.007 17.548 38.300 1.00 0.00 H new ATOM 0 HG12 ILE A 40 26.928 17.866 40.760 1.00 0.00 H new ATOM 0 HG13 ILE A 40 25.185 17.684 40.750 1.00 0.00 H new ATOM 0 HG21 ILE A 40 26.566 19.799 39.445 1.00 0.00 H new ATOM 0 HG22 ILE A 40 25.871 19.724 37.808 1.00 0.00 H new ATOM 0 HG23 ILE A 40 24.822 19.513 39.231 1.00 0.00 H new ATOM 0 HD11 ILE A 40 26.287 15.539 41.332 1.00 0.00 H new ATOM 0 HD12 ILE A 40 25.417 15.396 39.786 1.00 0.00 H new ATOM 0 HD13 ILE A 40 27.187 15.581 39.797 1.00 0.00 H new ATOM 549 N ALA A 41 23.163 18.541 38.152 1.00 0.00 N ATOM 550 CA ALA A 41 21.928 19.200 38.510 1.00 0.00 C ATOM 551 C ALA A 41 21.442 20.151 37.411 1.00 0.00 C ATOM 552 O ALA A 41 20.282 20.221 37.027 1.00 0.00 O ATOM 553 CB ALA A 41 22.265 20.035 39.756 1.00 0.00 C ATOM 0 H ALA A 41 23.743 19.161 37.586 1.00 0.00 H new ATOM 0 HA ALA A 41 21.141 18.464 38.671 1.00 0.00 H new ATOM 0 HB1 ALA A 41 21.374 20.567 40.089 1.00 0.00 H new ATOM 0 HB2 ALA A 41 22.613 19.377 40.552 1.00 0.00 H new ATOM 0 HB3 ALA A 41 23.047 20.754 39.512 1.00 0.00 H new ATOM 559 N TYR A 42 22.417 20.928 36.965 1.00 0.00 N ATOM 560 CA TYR A 42 22.430 21.987 35.972 1.00 0.00 C ATOM 561 C TYR A 42 22.301 21.514 34.521 1.00 0.00 C ATOM 562 O TYR A 42 22.078 20.342 34.221 1.00 0.00 O ATOM 563 CB TYR A 42 23.776 22.661 36.087 1.00 0.00 C ATOM 564 CG TYR A 42 24.468 22.874 37.389 1.00 0.00 C ATOM 565 CD1 TYR A 42 23.769 22.890 38.591 1.00 0.00 C ATOM 566 CD2 TYR A 42 25.795 23.306 37.327 1.00 0.00 C ATOM 567 CE1 TYR A 42 24.401 23.301 39.756 1.00 0.00 C ATOM 568 CE2 TYR A 42 26.436 23.728 38.491 1.00 0.00 C ATOM 569 CZ TYR A 42 25.758 23.700 39.732 1.00 0.00 C ATOM 570 OH TYR A 42 26.358 24.155 40.863 1.00 0.00 O ATOM 0 H TYR A 42 23.354 20.809 37.351 1.00 0.00 H new ATOM 0 HA TYR A 42 21.569 22.625 36.174 1.00 0.00 H new ATOM 0 HB2 TYR A 42 24.462 22.090 35.462 1.00 0.00 H new ATOM 0 HB3 TYR A 42 23.670 23.644 35.629 1.00 0.00 H new ATOM 0 HD1 TYR A 42 22.734 22.582 38.618 1.00 0.00 H new ATOM 0 HD2 TYR A 42 26.321 23.313 36.384 1.00 0.00 H new ATOM 0 HE1 TYR A 42 23.853 23.316 40.687 1.00 0.00 H new ATOM 0 HE2 TYR A 42 27.457 24.078 38.445 1.00 0.00 H new ATOM 0 HH TYR A 42 27.291 24.385 40.669 1.00 0.00 H new ATOM 580 N GLU A 43 22.574 22.457 33.617 1.00 0.00 N ATOM 581 CA GLU A 43 22.563 22.215 32.190 1.00 0.00 C ATOM 582 C GLU A 43 23.511 23.100 31.379 1.00 0.00 C ATOM 583 O GLU A 43 23.504 24.326 31.476 1.00 0.00 O ATOM 584 CB GLU A 43 21.209 22.539 31.599 1.00 0.00 C ATOM 585 CG GLU A 43 20.004 21.593 31.608 1.00 0.00 C ATOM 586 CD GLU A 43 18.782 22.406 31.172 1.00 0.00 C ATOM 587 OE1 GLU A 43 18.886 23.021 30.085 1.00 0.00 O ATOM 588 OE2 GLU A 43 17.782 22.468 31.904 1.00 0.00 O ATOM 0 H GLU A 43 22.810 23.417 33.867 1.00 0.00 H new ATOM 0 HA GLU A 43 22.855 21.167 32.119 1.00 0.00 H new ATOM 0 HB2 GLU A 43 20.877 23.453 32.091 1.00 0.00 H new ATOM 0 HB3 GLU A 43 21.389 22.787 30.553 1.00 0.00 H new ATOM 0 HG2 GLU A 43 20.169 20.755 30.931 1.00 0.00 H new ATOM 0 HG3 GLU A 43 19.852 21.174 32.603 1.00 0.00 H new ATOM 595 N CYS A 44 24.220 22.468 30.461 1.00 0.00 N ATOM 596 CA CYS A 44 25.119 23.152 29.548 1.00 0.00 C ATOM 597 C CYS A 44 24.348 23.562 28.288 1.00 0.00 C ATOM 598 O CYS A 44 23.477 22.841 27.794 1.00 0.00 O ATOM 599 CB CYS A 44 26.297 22.227 29.211 1.00 0.00 C ATOM 600 SG CYS A 44 27.867 23.103 29.055 1.00 0.00 S ATOM 0 H CYS A 44 24.188 21.457 30.327 1.00 0.00 H new ATOM 0 HA CYS A 44 25.516 24.055 30.011 1.00 0.00 H new ATOM 0 HB2 CYS A 44 26.388 21.467 29.988 1.00 0.00 H new ATOM 0 HB3 CYS A 44 26.085 21.705 28.278 1.00 0.00 H new ATOM 605 N CYS A 45 24.619 24.766 27.799 1.00 0.00 N ATOM 606 CA CYS A 45 24.076 25.373 26.581 1.00 0.00 C ATOM 607 C CYS A 45 25.167 26.231 25.950 1.00 0.00 C ATOM 608 O CYS A 45 26.198 26.522 26.549 1.00 0.00 O ATOM 609 CB CYS A 45 22.817 26.223 26.827 1.00 0.00 C ATOM 610 SG CYS A 45 21.421 25.367 27.625 1.00 0.00 S ATOM 0 H CYS A 45 25.270 25.392 28.274 1.00 0.00 H new ATOM 0 HA CYS A 45 23.767 24.566 25.916 1.00 0.00 H new ATOM 0 HB2 CYS A 45 23.094 27.078 27.444 1.00 0.00 H new ATOM 0 HB3 CYS A 45 22.476 26.618 25.870 1.00 0.00 H new ATOM 615 N LYS A 46 24.912 26.653 24.721 1.00 0.00 N ATOM 616 CA LYS A 46 25.802 27.515 23.934 1.00 0.00 C ATOM 617 C LYS A 46 25.043 28.645 23.223 1.00 0.00 C ATOM 618 O LYS A 46 23.812 28.560 23.130 1.00 0.00 O ATOM 619 CB LYS A 46 26.737 26.644 23.088 1.00 0.00 C ATOM 620 CG LYS A 46 26.365 26.403 21.652 1.00 0.00 C ATOM 621 CD LYS A 46 24.966 25.863 21.526 1.00 0.00 C ATOM 622 CE LYS A 46 24.058 26.839 20.812 1.00 0.00 C ATOM 623 NZ LYS A 46 22.716 26.808 21.443 1.00 0.00 N ATOM 0 H LYS A 46 24.058 26.402 24.223 1.00 0.00 H new ATOM 0 HA LYS A 46 26.467 28.084 24.583 1.00 0.00 H new ATOM 0 HB2 LYS A 46 27.726 27.101 23.105 1.00 0.00 H new ATOM 0 HB3 LYS A 46 26.825 25.674 23.578 1.00 0.00 H new ATOM 0 HG2 LYS A 46 26.448 27.335 21.093 1.00 0.00 H new ATOM 0 HG3 LYS A 46 27.069 25.700 21.206 1.00 0.00 H new ATOM 0 HD2 LYS A 46 24.987 24.919 20.982 1.00 0.00 H new ATOM 0 HD3 LYS A 46 24.566 25.651 22.517 1.00 0.00 H new ATOM 0 HE2 LYS A 46 24.474 27.845 20.863 1.00 0.00 H new ATOM 0 HE3 LYS A 46 23.983 26.579 19.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 21.985 26.915 20.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 22.584 25.901 21.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 22.636 27.587 22.128 1.00 0.00 H new ATOM 637 N GLN A 47 25.783 29.629 22.723 1.00 0.00 N ATOM 638 CA GLN A 47 25.361 30.805 21.956 1.00 0.00 C ATOM 639 C GLN A 47 26.531 31.530 21.273 1.00 0.00 C ATOM 640 O GLN A 47 27.670 31.398 21.763 1.00 0.00 O ATOM 641 CB GLN A 47 24.615 31.762 22.903 1.00 0.00 C ATOM 642 CG GLN A 47 23.199 32.014 22.419 1.00 0.00 C ATOM 643 CD GLN A 47 22.505 33.165 23.119 1.00 0.00 C ATOM 644 OE1 GLN A 47 23.103 34.065 23.693 1.00 0.00 O ATOM 645 NE2 GLN A 47 21.198 33.184 23.099 1.00 0.00 N ATOM 0 H GLN A 47 26.794 29.626 22.856 1.00 0.00 H new ATOM 0 HA GLN A 47 24.707 30.467 21.152 1.00 0.00 H new ATOM 0 HB2 GLN A 47 24.590 31.339 23.907 1.00 0.00 H new ATOM 0 HB3 GLN A 47 25.154 32.707 22.969 1.00 0.00 H new ATOM 0 HG2 GLN A 47 23.222 32.214 21.348 1.00 0.00 H new ATOM 0 HG3 GLN A 47 22.610 31.108 22.561 1.00 0.00 H new ATOM 0 HE21 GLN A 47 20.684 32.441 22.625 1.00 0.00 H new ATOM 0 HE22 GLN A 47 20.692 33.942 23.558 1.00 0.00 H new