USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 242 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 21 CYS SG : rot -125:sc= 3.64 USER MOD Set 1.2: A 24 CYS SG : rot -162:sc= 0.293 USER MOD Set 1.3: A 36 HIS : no HD1:sc= 0.517 K(o=4.6,f=-14!) USER MOD Set 1.4: A 40 CYS SG : rot 176:sc= 0.185 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 35 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 37 GLN : amide:sc= -0.204 X(o=-0.2,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot -161:sc= 0.17 USER MOD ----------------------------------------------------------------- ATOM 243 N LEU A 18 26.719 1.999 20.721 1.00 0.00 N ATOM 244 CA LEU A 18 25.725 2.851 20.059 1.00 0.00 C ATOM 245 C LEU A 18 24.494 2.017 19.644 1.00 0.00 C ATOM 246 O LEU A 18 24.591 0.794 19.498 1.00 0.00 O ATOM 247 CB LEU A 18 26.348 3.500 18.803 1.00 0.00 C ATOM 248 CG LEU A 18 27.599 4.384 18.988 1.00 0.00 C ATOM 249 CD1 LEU A 18 28.171 4.777 17.624 1.00 0.00 C ATOM 250 CD2 LEU A 18 27.321 5.680 19.751 1.00 0.00 C ATOM 0 HA LEU A 18 25.411 3.627 20.757 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.604 2.701 18.107 1.00 0.00 H new ATOM 0 HB3 LEU A 18 25.579 4.106 18.324 1.00 0.00 H new ATOM 0 HG LEU A 18 28.299 3.783 19.568 1.00 0.00 H new ATOM 0 HD11 LEU A 18 29.054 5.401 17.766 1.00 0.00 H new ATOM 0 HD12 LEU A 18 28.447 3.878 17.072 1.00 0.00 H new ATOM 0 HD13 LEU A 18 27.421 5.332 17.061 1.00 0.00 H new ATOM 0 HD21 LEU A 18 28.244 6.252 19.844 1.00 0.00 H new ATOM 0 HD22 LEU A 18 26.582 6.270 19.209 1.00 0.00 H new ATOM 0 HD23 LEU A 18 26.939 5.443 20.744 1.00 0.00 H new ATOM 262 N ARG A 19 23.361 2.679 19.383 1.00 0.00 N ATOM 263 CA ARG A 19 22.118 2.084 18.845 1.00 0.00 C ATOM 264 C ARG A 19 21.668 2.860 17.607 1.00 0.00 C ATOM 265 O ARG A 19 21.644 4.092 17.635 1.00 0.00 O ATOM 266 CB ARG A 19 21.051 2.071 19.962 1.00 0.00 C ATOM 267 CG ARG A 19 19.732 1.341 19.625 1.00 0.00 C ATOM 268 CD ARG A 19 18.679 2.234 18.949 1.00 0.00 C ATOM 269 NE ARG A 19 17.426 1.502 18.665 1.00 0.00 N ATOM 270 CZ ARG A 19 16.392 1.950 17.970 1.00 0.00 C ATOM 271 NH1 ARG A 19 16.344 3.165 17.503 1.00 0.00 N1+ ATOM 272 NH2 ARG A 19 15.367 1.180 17.737 1.00 0.00 N ATOM 0 H ARG A 19 23.275 3.682 19.545 1.00 0.00 H new ATOM 0 HA ARG A 19 22.283 1.054 18.529 1.00 0.00 H new ATOM 0 HB2 ARG A 19 21.485 1.606 20.847 1.00 0.00 H new ATOM 0 HB3 ARG A 19 20.816 3.102 20.226 1.00 0.00 H new ATOM 0 HG2 ARG A 19 19.952 0.497 18.971 1.00 0.00 H new ATOM 0 HG3 ARG A 19 19.311 0.931 20.543 1.00 0.00 H new ATOM 0 HD2 ARG A 19 18.462 3.087 19.592 1.00 0.00 H new ATOM 0 HD3 ARG A 19 19.085 2.631 18.019 1.00 0.00 H new ATOM 0 HE ARG A 19 17.351 0.557 19.042 1.00 0.00 H new ATOM 0 HH11 ARG A 19 17.120 3.806 17.669 1.00 0.00 H new ATOM 0 HH12 ARG A 19 15.531 3.475 16.972 1.00 0.00 H new ATOM 0 HH21 ARG A 19 15.357 0.223 18.091 1.00 0.00 H new ATOM 0 HH22 ARG A 19 14.575 1.534 17.201 1.00 0.00 H new ATOM 286 N ARG A 20 21.287 2.139 16.543 1.00 0.00 N ATOM 287 CA ARG A 20 20.785 2.692 15.268 1.00 0.00 C ATOM 288 C ARG A 20 19.276 2.466 15.120 1.00 0.00 C ATOM 289 O ARG A 20 18.764 1.430 15.548 1.00 0.00 O ATOM 290 CB ARG A 20 21.545 2.050 14.088 1.00 0.00 C ATOM 291 CG ARG A 20 21.528 2.931 12.823 1.00 0.00 C ATOM 292 CD ARG A 20 21.715 2.150 11.514 1.00 0.00 C ATOM 293 NE ARG A 20 22.936 1.320 11.495 1.00 0.00 N ATOM 294 CZ ARG A 20 23.432 0.689 10.444 1.00 0.00 C ATOM 295 NH1 ARG A 20 22.911 0.803 9.254 1.00 0.00 N1+ ATOM 296 NH2 ARG A 20 24.472 -0.086 10.568 1.00 0.00 N ATOM 0 H ARG A 20 21.319 1.120 16.542 1.00 0.00 H new ATOM 0 HA ARG A 20 20.960 3.768 15.266 1.00 0.00 H new ATOM 0 HB2 ARG A 20 22.578 1.865 14.383 1.00 0.00 H new ATOM 0 HB3 ARG A 20 21.101 1.082 13.858 1.00 0.00 H new ATOM 0 HG2 ARG A 20 20.581 3.469 12.781 1.00 0.00 H new ATOM 0 HG3 ARG A 20 22.317 3.679 12.903 1.00 0.00 H new ATOM 0 HD2 ARG A 20 20.847 1.510 11.354 1.00 0.00 H new ATOM 0 HD3 ARG A 20 21.750 2.853 10.682 1.00 0.00 H new ATOM 0 HE ARG A 20 23.444 1.224 12.374 1.00 0.00 H new ATOM 0 HH11 ARG A 20 22.093 1.395 9.110 1.00 0.00 H new ATOM 0 HH12 ARG A 20 23.322 0.300 8.467 1.00 0.00 H new ATOM 0 HH21 ARG A 20 24.910 -0.210 11.481 1.00 0.00 H new ATOM 0 HH22 ARG A 20 24.848 -0.569 9.752 1.00 0.00 H new ATOM 310 N CYS A 21 18.582 3.415 14.492 1.00 0.00 N ATOM 311 CA CYS A 21 17.135 3.390 14.265 1.00 0.00 C ATOM 312 C CYS A 21 16.823 3.034 12.796 1.00 0.00 C ATOM 313 O CYS A 21 17.325 3.676 11.867 1.00 0.00 O ATOM 314 CB CYS A 21 16.605 4.767 14.687 1.00 0.00 C ATOM 315 SG CYS A 21 14.828 4.696 15.061 1.00 0.00 S ATOM 0 H CYS A 21 19.026 4.252 14.114 1.00 0.00 H new ATOM 0 HA CYS A 21 16.638 2.619 14.854 1.00 0.00 H new ATOM 0 HB2 CYS A 21 17.151 5.118 15.563 1.00 0.00 H new ATOM 0 HB3 CYS A 21 16.784 5.489 13.890 1.00 0.00 H new ATOM 0 HG CYS A 21 14.197 5.573 14.338 1.00 0.00 H new ATOM 320 N SER A 22 16.011 1.995 12.585 1.00 0.00 N ATOM 321 CA SER A 22 15.738 1.368 11.277 1.00 0.00 C ATOM 322 C SER A 22 15.017 2.255 10.246 1.00 0.00 C ATOM 323 O SER A 22 14.970 1.901 9.064 1.00 0.00 O ATOM 324 CB SER A 22 14.948 0.067 11.477 1.00 0.00 C ATOM 325 OG SER A 22 13.716 0.320 12.140 1.00 0.00 O ATOM 0 H SER A 22 15.503 1.545 13.347 1.00 0.00 H new ATOM 0 HA SER A 22 16.723 1.179 10.849 1.00 0.00 H new ATOM 0 HB2 SER A 22 14.757 -0.400 10.511 1.00 0.00 H new ATOM 0 HB3 SER A 22 15.541 -0.638 12.059 1.00 0.00 H new ATOM 0 HG SER A 22 13.228 -0.522 12.256 1.00 0.00 H new ATOM 331 N GLN A 23 14.499 3.417 10.662 1.00 0.00 N ATOM 332 CA GLN A 23 13.831 4.408 9.802 1.00 0.00 C ATOM 333 C GLN A 23 14.562 5.768 9.753 1.00 0.00 C ATOM 334 O GLN A 23 14.130 6.669 9.023 1.00 0.00 O ATOM 335 CB GLN A 23 12.371 4.582 10.257 1.00 0.00 C ATOM 336 CG GLN A 23 11.518 3.322 10.043 1.00 0.00 C ATOM 337 CD GLN A 23 10.045 3.520 10.410 1.00 0.00 C ATOM 338 OE1 GLN A 23 9.474 4.603 10.335 1.00 0.00 O ATOM 339 NE2 GLN A 23 9.356 2.472 10.813 1.00 0.00 N ATOM 0 H GLN A 23 14.533 3.705 11.640 1.00 0.00 H new ATOM 0 HA GLN A 23 13.857 4.023 8.783 1.00 0.00 H new ATOM 0 HB2 GLN A 23 12.356 4.849 11.314 1.00 0.00 H new ATOM 0 HB3 GLN A 23 11.924 5.413 9.712 1.00 0.00 H new ATOM 0 HG2 GLN A 23 11.588 3.017 8.999 1.00 0.00 H new ATOM 0 HG3 GLN A 23 11.928 2.508 10.641 1.00 0.00 H new ATOM 0 HE21 GLN A 23 9.808 1.561 10.884 1.00 0.00 H new ATOM 0 HE22 GLN A 23 8.370 2.572 11.054 1.00 0.00 H new ATOM 348 N CYS A 24 15.692 5.900 10.468 1.00 0.00 N ATOM 349 CA CYS A 24 16.378 7.176 10.689 1.00 0.00 C ATOM 350 C CYS A 24 17.885 7.147 10.343 1.00 0.00 C ATOM 351 O CYS A 24 18.443 8.170 9.941 1.00 0.00 O ATOM 352 CB CYS A 24 16.180 7.617 12.150 1.00 0.00 C ATOM 353 SG CYS A 24 14.585 7.179 12.902 1.00 0.00 S ATOM 0 H CYS A 24 16.158 5.110 10.913 1.00 0.00 H new ATOM 0 HA CYS A 24 15.928 7.894 10.004 1.00 0.00 H new ATOM 0 HB2 CYS A 24 16.976 7.179 12.752 1.00 0.00 H new ATOM 0 HB3 CYS A 24 16.299 8.699 12.202 1.00 0.00 H new ATOM 0 HG CYS A 24 14.385 7.915 13.954 1.00 0.00 H new ATOM 358 N GLY A 25 18.553 6.001 10.512 1.00 0.00 N ATOM 359 CA GLY A 25 19.956 5.764 10.141 1.00 0.00 C ATOM 360 C GLY A 25 21.017 6.367 11.078 1.00 0.00 C ATOM 361 O GLY A 25 22.159 5.908 11.058 1.00 0.00 O ATOM 0 H GLY A 25 18.115 5.179 10.928 1.00 0.00 H new ATOM 0 HA2 GLY A 25 20.119 4.688 10.086 1.00 0.00 H new ATOM 0 HA3 GLY A 25 20.118 6.162 9.139 1.00 0.00 H new ATOM 365 N ILE A 26 20.664 7.357 11.905 1.00 0.00 N ATOM 366 CA ILE A 26 21.518 7.938 12.958 1.00 0.00 C ATOM 367 C ILE A 26 21.884 6.900 14.039 1.00 0.00 C ATOM 368 O ILE A 26 21.121 5.965 14.294 1.00 0.00 O ATOM 369 CB ILE A 26 20.814 9.189 13.555 1.00 0.00 C ATOM 370 CG1 ILE A 26 21.639 9.979 14.597 1.00 0.00 C ATOM 371 CG2 ILE A 26 19.448 8.853 14.191 1.00 0.00 C ATOM 372 CD1 ILE A 26 22.973 10.525 14.071 1.00 0.00 C ATOM 0 H ILE A 26 19.744 7.794 11.862 1.00 0.00 H new ATOM 0 HA ILE A 26 22.464 8.250 12.516 1.00 0.00 H new ATOM 0 HB ILE A 26 20.687 9.826 12.680 1.00 0.00 H new ATOM 0 HG12 ILE A 26 21.038 10.812 14.961 1.00 0.00 H new ATOM 0 HG13 ILE A 26 21.837 9.332 15.451 1.00 0.00 H new ATOM 0 HG21 ILE A 26 19.000 9.762 14.592 1.00 0.00 H new ATOM 0 HG22 ILE A 26 18.789 8.427 13.434 1.00 0.00 H new ATOM 0 HG23 ILE A 26 19.589 8.132 14.996 1.00 0.00 H new ATOM 0 HD11 ILE A 26 23.485 11.065 14.868 1.00 0.00 H new ATOM 0 HD12 ILE A 26 23.597 9.697 13.734 1.00 0.00 H new ATOM 0 HD13 ILE A 26 22.786 11.201 13.237 1.00 0.00 H new ATOM 384 N LEU A 27 23.029 7.090 14.703 1.00 0.00 N ATOM 385 CA LEU A 27 23.518 6.283 15.827 1.00 0.00 C ATOM 386 C LEU A 27 23.653 7.165 17.082 1.00 0.00 C ATOM 387 O LEU A 27 24.307 8.208 17.030 1.00 0.00 O ATOM 388 CB LEU A 27 24.892 5.656 15.499 1.00 0.00 C ATOM 389 CG LEU A 27 24.911 4.520 14.458 1.00 0.00 C ATOM 390 CD1 LEU A 27 24.953 5.034 13.018 1.00 0.00 C ATOM 391 CD2 LEU A 27 26.163 3.660 14.653 1.00 0.00 C ATOM 0 H LEU A 27 23.670 7.845 14.461 1.00 0.00 H new ATOM 0 HA LEU A 27 22.800 5.483 16.009 1.00 0.00 H new ATOM 0 HB2 LEU A 27 25.551 6.449 15.147 1.00 0.00 H new ATOM 0 HB3 LEU A 27 25.320 5.274 16.426 1.00 0.00 H new ATOM 0 HG LEU A 27 23.992 3.955 14.611 1.00 0.00 H new ATOM 0 HD11 LEU A 27 24.965 4.189 12.330 1.00 0.00 H new ATOM 0 HD12 LEU A 27 24.073 5.647 12.825 1.00 0.00 H new ATOM 0 HD13 LEU A 27 25.852 5.633 12.872 1.00 0.00 H new ATOM 0 HD21 LEU A 27 26.172 2.858 13.915 1.00 0.00 H new ATOM 0 HD22 LEU A 27 27.052 4.278 14.528 1.00 0.00 H new ATOM 0 HD23 LEU A 27 26.157 3.231 15.655 1.00 0.00 H new ATOM 403 N LEU A 28 23.076 6.731 18.210 1.00 0.00 N ATOM 404 CA LEU A 28 23.117 7.433 19.507 1.00 0.00 C ATOM 405 C LEU A 28 23.713 6.523 20.606 1.00 0.00 C ATOM 406 O LEU A 28 23.473 5.313 20.566 1.00 0.00 O ATOM 407 CB LEU A 28 21.700 7.882 19.943 1.00 0.00 C ATOM 408 CG LEU A 28 20.920 8.915 19.105 1.00 0.00 C ATOM 409 CD1 LEU A 28 21.775 10.098 18.652 1.00 0.00 C ATOM 410 CD2 LEU A 28 20.214 8.303 17.898 1.00 0.00 C ATOM 0 H LEU A 28 22.552 5.857 18.250 1.00 0.00 H new ATOM 0 HA LEU A 28 23.749 8.312 19.379 1.00 0.00 H new ATOM 0 HB2 LEU A 28 21.083 6.986 20.007 1.00 0.00 H new ATOM 0 HB3 LEU A 28 21.785 8.283 20.953 1.00 0.00 H new ATOM 0 HG LEU A 28 20.160 9.289 19.791 1.00 0.00 H new ATOM 0 HD11 LEU A 28 21.164 10.786 18.067 1.00 0.00 H new ATOM 0 HD12 LEU A 28 22.171 10.617 19.525 1.00 0.00 H new ATOM 0 HD13 LEU A 28 22.601 9.737 18.040 1.00 0.00 H new ATOM 0 HD21 LEU A 28 19.684 9.084 17.352 1.00 0.00 H new ATOM 0 HD22 LEU A 28 20.951 7.838 17.243 1.00 0.00 H new ATOM 0 HD23 LEU A 28 19.502 7.550 18.236 1.00 0.00 H new ATOM 422 N PRO A 29 24.457 7.064 21.596 1.00 0.00 N ATOM 423 CA PRO A 29 25.080 6.265 22.657 1.00 0.00 C ATOM 424 C PRO A 29 24.081 5.702 23.682 1.00 0.00 C ATOM 425 O PRO A 29 23.850 4.492 23.709 1.00 0.00 O ATOM 426 CB PRO A 29 26.147 7.180 23.280 1.00 0.00 C ATOM 427 CG PRO A 29 25.651 8.598 22.987 1.00 0.00 C ATOM 428 CD PRO A 29 24.921 8.445 21.655 1.00 0.00 C ATOM 0 HA PRO A 29 25.526 5.358 22.249 1.00 0.00 H new ATOM 0 HB2 PRO A 29 26.243 7.006 24.352 1.00 0.00 H new ATOM 0 HB3 PRO A 29 27.128 7.003 22.839 1.00 0.00 H new ATOM 0 HG2 PRO A 29 24.987 8.962 23.771 1.00 0.00 H new ATOM 0 HG3 PRO A 29 26.476 9.306 22.915 1.00 0.00 H new ATOM 0 HD2 PRO A 29 24.083 9.139 21.589 1.00 0.00 H new ATOM 0 HD3 PRO A 29 25.586 8.667 20.820 1.00 0.00 H new ATOM 436 N LEU A 30 23.489 6.567 24.518 1.00 0.00 N ATOM 437 CA LEU A 30 22.556 6.193 25.597 1.00 0.00 C ATOM 438 C LEU A 30 21.773 7.400 26.161 1.00 0.00 C ATOM 439 O LEU A 30 20.542 7.375 26.088 1.00 0.00 O ATOM 440 CB LEU A 30 23.317 5.438 26.719 1.00 0.00 C ATOM 441 CG LEU A 30 22.898 3.962 26.857 1.00 0.00 C ATOM 442 CD1 LEU A 30 23.907 3.212 27.729 1.00 0.00 C ATOM 443 CD2 LEU A 30 21.514 3.826 27.497 1.00 0.00 C ATOM 0 H LEU A 30 23.648 7.573 24.463 1.00 0.00 H new ATOM 0 HA LEU A 30 21.808 5.528 25.165 1.00 0.00 H new ATOM 0 HB2 LEU A 30 24.387 5.487 26.518 1.00 0.00 H new ATOM 0 HB3 LEU A 30 23.147 5.946 27.668 1.00 0.00 H new ATOM 0 HG LEU A 30 22.867 3.538 25.853 1.00 0.00 H new ATOM 0 HD11 LEU A 30 23.604 2.169 27.822 1.00 0.00 H new ATOM 0 HD12 LEU A 30 24.894 3.263 27.269 1.00 0.00 H new ATOM 0 HD13 LEU A 30 23.943 3.669 28.718 1.00 0.00 H new ATOM 0 HD21 LEU A 30 21.253 2.771 27.578 1.00 0.00 H new ATOM 0 HD22 LEU A 30 21.527 4.274 28.491 1.00 0.00 H new ATOM 0 HD23 LEU A 30 20.775 4.336 26.879 1.00 0.00 H new ATOM 455 N PRO A 31 22.416 8.486 26.655 1.00 0.00 N ATOM 456 CA PRO A 31 21.682 9.656 27.158 1.00 0.00 C ATOM 457 C PRO A 31 20.987 10.447 26.038 1.00 0.00 C ATOM 458 O PRO A 31 19.870 10.932 26.224 1.00 0.00 O ATOM 459 CB PRO A 31 22.719 10.505 27.907 1.00 0.00 C ATOM 460 CG PRO A 31 24.053 10.111 27.274 1.00 0.00 C ATOM 461 CD PRO A 31 23.846 8.639 26.918 1.00 0.00 C ATOM 0 HA PRO A 31 20.868 9.350 27.815 1.00 0.00 H new ATOM 0 HB2 PRO A 31 22.521 11.570 27.789 1.00 0.00 H new ATOM 0 HB3 PRO A 31 22.708 10.295 28.977 1.00 0.00 H new ATOM 0 HG2 PRO A 31 24.274 10.712 26.392 1.00 0.00 H new ATOM 0 HG3 PRO A 31 24.883 10.245 27.967 1.00 0.00 H new ATOM 0 HD2 PRO A 31 24.435 8.362 26.044 1.00 0.00 H new ATOM 0 HD3 PRO A 31 24.164 7.991 27.735 1.00 0.00 H new ATOM 469 N ILE A 32 21.619 10.538 24.859 1.00 0.00 N ATOM 470 CA ILE A 32 21.065 11.213 23.671 1.00 0.00 C ATOM 471 C ILE A 32 19.956 10.363 23.020 1.00 0.00 C ATOM 472 O ILE A 32 19.004 10.911 22.466 1.00 0.00 O ATOM 473 CB ILE A 32 22.185 11.576 22.657 1.00 0.00 C ATOM 474 CG1 ILE A 32 23.371 12.298 23.343 1.00 0.00 C ATOM 475 CG2 ILE A 32 21.619 12.460 21.525 1.00 0.00 C ATOM 476 CD1 ILE A 32 24.559 12.632 22.423 1.00 0.00 C ATOM 0 H ILE A 32 22.544 10.139 24.699 1.00 0.00 H new ATOM 0 HA ILE A 32 20.610 12.149 23.996 1.00 0.00 H new ATOM 0 HB ILE A 32 22.558 10.642 22.237 1.00 0.00 H new ATOM 0 HG12 ILE A 32 23.004 13.224 23.786 1.00 0.00 H new ATOM 0 HG13 ILE A 32 23.731 11.674 24.161 1.00 0.00 H new ATOM 0 HG21 ILE A 32 22.415 12.706 20.823 1.00 0.00 H new ATOM 0 HG22 ILE A 32 20.829 11.921 21.003 1.00 0.00 H new ATOM 0 HG23 ILE A 32 21.213 13.378 21.949 1.00 0.00 H new ATOM 0 HD11 ILE A 32 25.335 13.135 22.999 1.00 0.00 H new ATOM 0 HD12 ILE A 32 24.961 11.712 21.999 1.00 0.00 H new ATOM 0 HD13 ILE A 32 24.223 13.286 21.618 1.00 0.00 H new ATOM 488 N LEU A 33 20.014 9.028 23.136 1.00 0.00 N ATOM 489 CA LEU A 33 19.002 8.114 22.581 1.00 0.00 C ATOM 490 C LEU A 33 17.584 8.401 23.108 1.00 0.00 C ATOM 491 O LEU A 33 16.617 8.184 22.383 1.00 0.00 O ATOM 492 CB LEU A 33 19.426 6.651 22.837 1.00 0.00 C ATOM 493 CG LEU A 33 18.488 5.582 22.236 1.00 0.00 C ATOM 494 CD1 LEU A 33 18.416 5.633 20.709 1.00 0.00 C ATOM 495 CD2 LEU A 33 18.964 4.188 22.642 1.00 0.00 C ATOM 0 H LEU A 33 20.771 8.547 23.622 1.00 0.00 H new ATOM 0 HA LEU A 33 18.952 8.284 21.506 1.00 0.00 H new ATOM 0 HB2 LEU A 33 20.427 6.503 22.432 1.00 0.00 H new ATOM 0 HB3 LEU A 33 19.491 6.491 23.913 1.00 0.00 H new ATOM 0 HG LEU A 33 17.493 5.795 22.628 1.00 0.00 H new ATOM 0 HD11 LEU A 33 17.740 4.856 20.350 1.00 0.00 H new ATOM 0 HD12 LEU A 33 18.046 6.609 20.395 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.410 5.470 20.292 1.00 0.00 H new ATOM 0 HD21 LEU A 33 18.298 3.438 22.215 1.00 0.00 H new ATOM 0 HD22 LEU A 33 19.977 4.027 22.272 1.00 0.00 H new ATOM 0 HD23 LEU A 33 18.957 4.103 23.729 1.00 0.00 H new ATOM 507 N ASN A 34 17.449 8.946 24.323 1.00 0.00 N ATOM 508 CA ASN A 34 16.158 9.331 24.907 1.00 0.00 C ATOM 509 C ASN A 34 15.349 10.286 24.007 1.00 0.00 C ATOM 510 O ASN A 34 14.158 10.052 23.782 1.00 0.00 O ATOM 511 CB ASN A 34 16.402 9.963 26.290 1.00 0.00 C ATOM 512 CG ASN A 34 16.935 8.985 27.326 1.00 0.00 C ATOM 513 OD1 ASN A 34 16.487 7.852 27.443 1.00 0.00 O ATOM 514 ND2 ASN A 34 17.896 9.397 28.124 1.00 0.00 N ATOM 0 H ASN A 34 18.242 9.134 24.936 1.00 0.00 H new ATOM 0 HA ASN A 34 15.555 8.428 25.005 1.00 0.00 H new ATOM 0 HB2 ASN A 34 17.109 10.786 26.184 1.00 0.00 H new ATOM 0 HB3 ASN A 34 15.468 10.390 26.654 1.00 0.00 H new ATOM 0 HD21 ASN A 34 18.267 8.772 28.840 1.00 0.00 H new ATOM 0 HD22 ASN A 34 18.270 10.341 28.027 1.00 0.00 H new ATOM 521 N GLN A 35 15.982 11.329 23.448 1.00 0.00 N ATOM 522 CA GLN A 35 15.296 12.291 22.570 1.00 0.00 C ATOM 523 C GLN A 35 14.845 11.639 21.253 1.00 0.00 C ATOM 524 O GLN A 35 13.764 11.939 20.741 1.00 0.00 O ATOM 525 CB GLN A 35 16.165 13.550 22.354 1.00 0.00 C ATOM 526 CG GLN A 35 17.171 13.481 21.185 1.00 0.00 C ATOM 527 CD GLN A 35 18.202 14.616 21.168 1.00 0.00 C ATOM 528 OE1 GLN A 35 18.364 15.395 22.100 1.00 0.00 O ATOM 529 NE2 GLN A 35 18.947 14.755 20.091 1.00 0.00 N ATOM 0 H GLN A 35 16.972 11.529 23.589 1.00 0.00 H new ATOM 0 HA GLN A 35 14.383 12.617 23.067 1.00 0.00 H new ATOM 0 HB2 GLN A 35 15.504 14.401 22.189 1.00 0.00 H new ATOM 0 HB3 GLN A 35 16.717 13.749 23.272 1.00 0.00 H new ATOM 0 HG2 GLN A 35 17.698 12.528 21.231 1.00 0.00 H new ATOM 0 HG3 GLN A 35 16.619 13.494 20.245 1.00 0.00 H new ATOM 0 HE21 GLN A 35 18.829 14.118 19.303 1.00 0.00 H new ATOM 0 HE22 GLN A 35 19.642 15.500 20.044 1.00 0.00 H new ATOM 538 N HIS A 36 15.646 10.701 20.731 1.00 0.00 N ATOM 539 CA HIS A 36 15.312 9.935 19.534 1.00 0.00 C ATOM 540 C HIS A 36 14.149 8.966 19.786 1.00 0.00 C ATOM 541 O HIS A 36 13.246 8.858 18.958 1.00 0.00 O ATOM 542 CB HIS A 36 16.553 9.176 19.042 1.00 0.00 C ATOM 543 CG HIS A 36 16.376 8.702 17.626 1.00 0.00 C ATOM 544 ND1 HIS A 36 16.768 9.390 16.500 1.00 0.00 N ATOM 545 CD2 HIS A 36 15.697 7.587 17.206 1.00 0.00 C ATOM 546 CE1 HIS A 36 16.312 8.734 15.425 1.00 0.00 C ATOM 547 NE2 HIS A 36 15.657 7.613 15.798 1.00 0.00 N ATOM 0 H HIS A 36 16.550 10.454 21.134 1.00 0.00 H new ATOM 0 HA HIS A 36 14.988 10.633 18.763 1.00 0.00 H new ATOM 0 HB2 HIS A 36 17.427 9.824 19.104 1.00 0.00 H new ATOM 0 HB3 HIS A 36 16.742 8.322 19.693 1.00 0.00 H new ATOM 0 HD2 HIS A 36 15.269 6.825 17.841 1.00 0.00 H new ATOM 0 HE1 HIS A 36 16.449 9.056 14.403 1.00 0.00 H new ATOM 0 HE2 HIS A 36 15.221 6.925 15.184 1.00 0.00 H new ATOM 555 N GLN A 37 14.143 8.281 20.935 1.00 0.00 N ATOM 556 CA GLN A 37 13.093 7.332 21.310 1.00 0.00 C ATOM 557 C GLN A 37 11.718 8.014 21.384 1.00 0.00 C ATOM 558 O GLN A 37 10.756 7.523 20.793 1.00 0.00 O ATOM 559 CB GLN A 37 13.460 6.655 22.646 1.00 0.00 C ATOM 560 CG GLN A 37 12.771 5.293 22.840 1.00 0.00 C ATOM 561 CD GLN A 37 13.653 4.113 22.422 1.00 0.00 C ATOM 562 OE1 GLN A 37 14.026 3.268 23.229 1.00 0.00 O ATOM 563 NE2 GLN A 37 14.038 3.999 21.165 1.00 0.00 N ATOM 0 H GLN A 37 14.877 8.372 21.638 1.00 0.00 H new ATOM 0 HA GLN A 37 13.022 6.566 20.538 1.00 0.00 H new ATOM 0 HB2 GLN A 37 14.540 6.519 22.693 1.00 0.00 H new ATOM 0 HB3 GLN A 37 13.185 7.315 23.469 1.00 0.00 H new ATOM 0 HG2 GLN A 37 12.493 5.179 23.888 1.00 0.00 H new ATOM 0 HG3 GLN A 37 11.848 5.273 22.261 1.00 0.00 H new ATOM 0 HE21 GLN A 37 13.740 4.690 20.476 1.00 0.00 H new ATOM 0 HE22 GLN A 37 14.633 3.220 20.883 1.00 0.00 H new ATOM 572 N GLU A 38 11.630 9.174 22.045 1.00 0.00 N ATOM 573 CA GLU A 38 10.389 9.961 22.093 1.00 0.00 C ATOM 574 C GLU A 38 9.986 10.513 20.715 1.00 0.00 C ATOM 575 O GLU A 38 8.800 10.481 20.375 1.00 0.00 O ATOM 576 CB GLU A 38 10.496 11.103 23.114 1.00 0.00 C ATOM 577 CG GLU A 38 10.642 10.588 24.556 1.00 0.00 C ATOM 578 CD GLU A 38 10.397 11.714 25.585 1.00 0.00 C ATOM 579 OE1 GLU A 38 11.125 12.738 25.579 1.00 0.00 O1- ATOM 580 OE2 GLU A 38 9.468 11.578 26.423 1.00 0.00 O ATOM 0 H GLU A 38 12.407 9.592 22.557 1.00 0.00 H new ATOM 0 HA GLU A 38 9.603 9.277 22.411 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.353 11.729 22.866 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.610 11.734 23.044 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.935 9.776 24.727 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.641 10.175 24.697 1.00 0.00 H new ATOM 587 N LYS A 39 10.942 10.969 19.887 1.00 0.00 N ATOM 588 CA LYS A 39 10.660 11.453 18.525 1.00 0.00 C ATOM 589 C LYS A 39 10.102 10.355 17.610 1.00 0.00 C ATOM 590 O LYS A 39 9.055 10.574 16.998 1.00 0.00 O ATOM 591 CB LYS A 39 11.911 12.125 17.928 1.00 0.00 C ATOM 592 CG LYS A 39 11.774 12.546 16.453 1.00 0.00 C ATOM 593 CD LYS A 39 10.659 13.572 16.179 1.00 0.00 C ATOM 594 CE LYS A 39 10.302 13.657 14.689 1.00 0.00 C ATOM 595 NZ LYS A 39 11.420 14.161 13.844 1.00 0.00 N1+ ATOM 0 H LYS A 39 11.929 11.012 20.142 1.00 0.00 H new ATOM 0 HA LYS A 39 9.872 12.202 18.598 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.152 13.006 18.522 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.753 11.439 18.019 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.724 12.963 16.118 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.587 11.657 15.851 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.770 13.301 16.749 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.976 14.553 16.531 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.006 12.669 14.336 1.00 0.00 H new ATOM 0 HE3 LYS A 39 9.439 14.311 14.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 11.116 14.195 12.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.688 15.116 14.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.238 13.525 13.934 1.00 0.00 H new ATOM 609 N CYS A 40 10.747 9.188 17.536 1.00 0.00 N ATOM 610 CA CYS A 40 10.265 8.046 16.755 1.00 0.00 C ATOM 611 C CYS A 40 8.865 7.586 17.212 1.00 0.00 C ATOM 612 O CYS A 40 7.985 7.384 16.372 1.00 0.00 O ATOM 613 CB CYS A 40 11.286 6.899 16.827 1.00 0.00 C ATOM 614 SG CYS A 40 12.608 7.119 15.606 1.00 0.00 S ATOM 0 H CYS A 40 11.626 9.008 18.021 1.00 0.00 H new ATOM 0 HA CYS A 40 10.163 8.360 15.716 1.00 0.00 H new ATOM 0 HB2 CYS A 40 11.716 6.854 17.828 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.782 5.948 16.653 1.00 0.00 H new ATOM 0 HG CYS A 40 13.499 6.184 15.758 1.00 0.00 H new ATOM 619 N ARG A 41 8.632 7.484 18.530 1.00 0.00 N ATOM 620 CA ARG A 41 7.308 7.177 19.104 1.00 0.00 C ATOM 621 C ARG A 41 6.247 8.197 18.690 1.00 0.00 C ATOM 622 O ARG A 41 5.185 7.801 18.207 1.00 0.00 O ATOM 623 CB ARG A 41 7.402 7.102 20.637 1.00 0.00 C ATOM 624 CG ARG A 41 8.026 5.802 21.166 1.00 0.00 C ATOM 625 CD ARG A 41 7.077 4.603 21.018 1.00 0.00 C ATOM 626 NE ARG A 41 7.516 3.459 21.842 1.00 0.00 N ATOM 627 CZ ARG A 41 7.322 3.295 23.141 1.00 0.00 C ATOM 628 NH1 ARG A 41 6.692 4.174 23.870 1.00 0.00 N1+ ATOM 629 NH2 ARG A 41 7.766 2.230 23.744 1.00 0.00 N ATOM 0 H ARG A 41 9.360 7.613 19.233 1.00 0.00 H new ATOM 0 HA ARG A 41 6.998 6.209 18.709 1.00 0.00 H new ATOM 0 HB2 ARG A 41 7.990 7.947 20.996 1.00 0.00 H new ATOM 0 HB3 ARG A 41 6.402 7.209 21.057 1.00 0.00 H new ATOM 0 HG2 ARG A 41 8.952 5.600 20.627 1.00 0.00 H new ATOM 0 HG3 ARG A 41 8.289 5.928 22.216 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.069 4.897 21.310 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.030 4.302 19.971 1.00 0.00 H new ATOM 0 HE ARG A 41 8.022 2.717 21.359 1.00 0.00 H new ATOM 0 HH11 ARG A 41 6.328 5.025 23.442 1.00 0.00 H new ATOM 0 HH12 ARG A 41 6.563 4.010 24.868 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.267 1.516 23.215 1.00 0.00 H new ATOM 0 HH22 ARG A 41 7.613 2.110 24.745 1.00 0.00 H new ATOM 643 N TRP A 42 6.528 9.494 18.839 1.00 0.00 N ATOM 644 CA TRP A 42 5.589 10.559 18.477 1.00 0.00 C ATOM 645 C TRP A 42 5.265 10.554 16.978 1.00 0.00 C ATOM 646 O TRP A 42 4.093 10.588 16.608 1.00 0.00 O ATOM 647 CB TRP A 42 6.132 11.926 18.913 1.00 0.00 C ATOM 648 CG TRP A 42 5.109 13.022 18.883 1.00 0.00 C ATOM 649 CD1 TRP A 42 4.356 13.403 19.943 1.00 0.00 C ATOM 650 CD2 TRP A 42 4.667 13.856 17.765 1.00 0.00 C ATOM 651 NE1 TRP A 42 3.481 14.397 19.562 1.00 0.00 N ATOM 652 CE2 TRP A 42 3.615 14.710 18.223 1.00 0.00 C ATOM 653 CE3 TRP A 42 5.034 13.982 16.402 1.00 0.00 C ATOM 654 CZ2 TRP A 42 2.954 15.615 17.386 1.00 0.00 C ATOM 655 CZ3 TRP A 42 4.381 14.894 15.553 1.00 0.00 C ATOM 656 CH2 TRP A 42 3.338 15.706 16.036 1.00 0.00 C ATOM 0 H TRP A 42 7.413 9.836 19.214 1.00 0.00 H new ATOM 0 HA TRP A 42 4.657 10.367 19.008 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.531 11.842 19.924 1.00 0.00 H new ATOM 0 HB3 TRP A 42 6.963 12.200 18.264 1.00 0.00 H new ATOM 0 HD1 TRP A 42 4.430 12.989 20.938 1.00 0.00 H new ATOM 0 HE1 TRP A 42 2.816 14.847 20.191 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.829 13.367 16.008 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 2.159 16.236 17.771 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 4.683 14.972 14.519 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.835 16.395 15.374 1.00 0.00 H new ATOM 667 N LEU A 43 6.285 10.448 16.119 1.00 0.00 N ATOM 668 CA LEU A 43 6.128 10.451 14.663 1.00 0.00 C ATOM 669 C LEU A 43 5.357 9.221 14.154 1.00 0.00 C ATOM 670 O LEU A 43 4.465 9.357 13.318 1.00 0.00 O ATOM 671 CB LEU A 43 7.521 10.561 14.017 1.00 0.00 C ATOM 672 CG LEU A 43 7.493 10.951 12.527 1.00 0.00 C ATOM 673 CD1 LEU A 43 7.052 12.409 12.315 1.00 0.00 C ATOM 674 CD2 LEU A 43 8.895 10.792 11.928 1.00 0.00 C ATOM 0 H LEU A 43 7.255 10.357 16.421 1.00 0.00 H new ATOM 0 HA LEU A 43 5.525 11.312 14.375 1.00 0.00 H new ATOM 0 HB2 LEU A 43 8.106 11.300 14.564 1.00 0.00 H new ATOM 0 HB3 LEU A 43 8.035 9.606 14.122 1.00 0.00 H new ATOM 0 HG LEU A 43 6.774 10.293 12.039 1.00 0.00 H new ATOM 0 HD11 LEU A 43 7.048 12.637 11.249 1.00 0.00 H new ATOM 0 HD12 LEU A 43 6.050 12.548 12.720 1.00 0.00 H new ATOM 0 HD13 LEU A 43 7.746 13.077 12.826 1.00 0.00 H new ATOM 0 HD21 LEU A 43 8.874 11.068 10.874 1.00 0.00 H new ATOM 0 HD22 LEU A 43 9.593 11.439 12.459 1.00 0.00 H new ATOM 0 HD23 LEU A 43 9.217 9.755 12.025 1.00 0.00 H new ATOM 686 N ALA A 44 5.649 8.028 14.683 1.00 0.00 N ATOM 687 CA ALA A 44 4.901 6.809 14.366 1.00 0.00 C ATOM 688 C ALA A 44 3.435 6.877 14.846 1.00 0.00 C ATOM 689 O ALA A 44 2.533 6.397 14.154 1.00 0.00 O ATOM 690 CB ALA A 44 5.633 5.609 14.982 1.00 0.00 C ATOM 0 H ALA A 44 6.412 7.881 15.344 1.00 0.00 H new ATOM 0 HA ALA A 44 4.856 6.699 13.282 1.00 0.00 H new ATOM 0 HB1 ALA A 44 5.087 4.694 14.754 1.00 0.00 H new ATOM 0 HB2 ALA A 44 6.639 5.544 14.567 1.00 0.00 H new ATOM 0 HB3 ALA A 44 5.694 5.736 16.063 1.00 0.00 H new ATOM 696 N SER A 45 3.184 7.496 16.007 1.00 0.00 N ATOM 697 CA SER A 45 1.837 7.693 16.559 1.00 0.00 C ATOM 698 C SER A 45 1.007 8.709 15.754 1.00 0.00 C ATOM 699 O SER A 45 -0.157 8.440 15.439 1.00 0.00 O ATOM 700 CB SER A 45 1.951 8.138 18.023 1.00 0.00 C ATOM 701 OG SER A 45 0.680 8.200 18.649 1.00 0.00 O ATOM 0 H SER A 45 3.922 7.880 16.598 1.00 0.00 H new ATOM 0 HA SER A 45 1.310 6.741 16.494 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.592 7.443 18.566 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.429 9.116 18.071 1.00 0.00 H new ATOM 0 HG SER A 45 0.788 8.485 19.580 1.00 0.00 H new ATOM 707 N SER A 46 1.589 9.855 15.375 1.00 0.00 N ATOM 708 CA SER A 46 0.901 10.903 14.603 1.00 0.00 C ATOM 709 C SER A 46 0.649 10.512 13.138 1.00 0.00 C ATOM 710 O SER A 46 -0.399 10.855 12.581 1.00 0.00 O ATOM 711 CB SER A 46 1.673 12.227 14.678 1.00 0.00 C ATOM 712 OG SER A 46 2.914 12.147 13.998 1.00 0.00 O ATOM 0 H SER A 46 2.558 10.084 15.596 1.00 0.00 H new ATOM 0 HA SER A 46 -0.079 11.029 15.064 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.071 13.025 14.244 1.00 0.00 H new ATOM 0 HB3 SER A 46 1.846 12.489 15.722 1.00 0.00 H new ATOM 0 HG SER A 46 3.502 12.868 14.305 1.00 0.00 H new