USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 101 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 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 323 N ALA A 22 3.064 4.131 2.951 1.00 0.00 N ATOM 324 CA ALA A 22 3.897 3.859 1.781 1.00 0.00 C ATOM 325 C ALA A 22 4.737 5.055 1.396 1.00 0.00 C ATOM 326 O ALA A 22 5.767 4.926 0.712 1.00 0.00 O ATOM 327 CB ALA A 22 2.963 3.405 0.645 1.00 0.00 C ATOM 0 HA ALA A 22 4.615 3.070 2.004 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.552 3.193 -0.247 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.429 2.505 0.950 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.245 4.196 0.426 1.00 0.00 H new ATOM 333 N ARG A 23 4.312 6.241 1.788 1.00 0.00 N ATOM 334 CA ARG A 23 5.071 7.462 1.531 1.00 0.00 C ATOM 335 C ARG A 23 6.425 7.422 2.200 1.00 0.00 C ATOM 336 O ARG A 23 7.457 7.758 1.598 1.00 0.00 O ATOM 337 CB ARG A 23 4.239 8.682 2.015 1.00 0.00 C ATOM 338 CG ARG A 23 3.586 9.518 0.882 1.00 0.00 C ATOM 339 CD ARG A 23 2.607 8.695 0.034 1.00 0.00 C ATOM 340 NE ARG A 23 3.230 8.447 -1.291 1.00 0.00 N ATOM 341 CZ ARG A 23 2.577 8.321 -2.438 1.00 0.00 C ATOM 342 NH1 ARG A 23 1.285 8.403 -2.559 1.00 0.00 N ATOM 343 NH2 ARG A 23 3.273 8.102 -3.496 1.00 0.00 N ATOM 0 H ARG A 23 3.437 6.391 2.291 1.00 0.00 H new ATOM 0 HA ARG A 23 5.254 7.551 0.460 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.454 8.326 2.683 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.885 9.335 2.602 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.059 10.367 1.318 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.366 9.924 0.239 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.378 7.751 0.528 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.665 9.230 -0.084 1.00 0.00 H new ATOM 0 HE ARG A 23 4.246 8.367 -1.321 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.706 8.575 -1.737 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.851 8.295 -3.476 1.00 0.00 H new ATOM 0 HH21 ARG A 23 4.289 8.031 -3.433 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.810 7.999 -4.399 1.00 0.00 H new ATOM 357 N GLU A 24 6.451 7.038 3.462 1.00 0.00 N ATOM 358 CA GLU A 24 7.677 7.068 4.256 1.00 0.00 C ATOM 359 C GLU A 24 8.535 5.858 3.970 1.00 0.00 C ATOM 360 O GLU A 24 9.770 5.929 3.908 1.00 0.00 O ATOM 361 CB GLU A 24 7.291 7.141 5.760 1.00 0.00 C ATOM 362 CG GLU A 24 6.229 8.213 6.174 1.00 0.00 C ATOM 363 CD GLU A 24 5.388 7.958 7.426 1.00 0.00 C ATOM 364 OE1 GLU A 24 5.864 7.923 8.553 1.00 0.00 O ATOM 365 OE2 GLU A 24 4.063 7.774 7.169 1.00 0.00 O ATOM 0 H GLU A 24 5.633 6.698 3.968 1.00 0.00 H new ATOM 0 HA GLU A 24 8.266 7.946 3.990 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.918 6.162 6.061 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.199 7.326 6.333 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.750 9.161 6.311 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.545 8.344 5.336 1.00 0.00 H new ATOM 372 N LEU A 25 7.894 4.715 3.816 1.00 0.00 N ATOM 373 CA LEU A 25 8.568 3.492 3.387 1.00 0.00 C ATOM 374 C LEU A 25 9.204 3.641 2.023 1.00 0.00 C ATOM 375 O LEU A 25 10.101 2.873 1.643 1.00 0.00 O ATOM 376 CB LEU A 25 7.573 2.295 3.394 1.00 0.00 C ATOM 377 CG LEU A 25 7.546 1.357 2.156 1.00 0.00 C ATOM 378 CD1 LEU A 25 6.885 0.021 2.521 1.00 0.00 C ATOM 379 CD2 LEU A 25 6.821 1.983 0.953 1.00 0.00 C ATOM 0 H LEU A 25 6.894 4.602 3.983 1.00 0.00 H new ATOM 0 HA LEU A 25 9.370 3.295 4.099 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.793 1.684 4.270 1.00 0.00 H new ATOM 0 HB3 LEU A 25 6.569 2.697 3.529 1.00 0.00 H new ATOM 0 HG LEU A 25 8.582 1.193 1.860 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.871 -0.629 1.646 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.450 -0.458 3.320 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.863 0.200 2.856 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.833 1.284 0.117 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.789 2.206 1.225 1.00 0.00 H new ATOM 0 HD23 LEU A 25 7.326 2.904 0.663 1.00 0.00 H new ATOM 391 N ILE A 26 8.735 4.599 1.246 1.00 0.00 N ATOM 392 CA ILE A 26 9.331 4.913 -0.050 1.00 0.00 C ATOM 393 C ILE A 26 10.687 5.559 0.109 1.00 0.00 C ATOM 394 O ILE A 26 11.601 5.363 -0.707 1.00 0.00 O ATOM 395 CB ILE A 26 8.357 5.800 -0.928 1.00 0.00 C ATOM 396 CG1 ILE A 26 7.374 4.990 -1.833 1.00 0.00 C ATOM 397 CG2 ILE A 26 9.117 6.821 -1.830 1.00 0.00 C ATOM 398 CD1 ILE A 26 5.995 5.637 -2.076 1.00 0.00 C ATOM 0 H ILE A 26 7.934 5.182 1.489 1.00 0.00 H new ATOM 0 HA ILE A 26 9.483 3.974 -0.582 1.00 0.00 H new ATOM 0 HB ILE A 26 7.768 6.328 -0.178 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.852 4.825 -2.799 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.220 4.010 -1.382 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.398 7.401 -2.409 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.705 7.492 -1.204 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.780 6.284 -2.508 1.00 0.00 H new ATOM 0 HD11 ILE A 26 5.397 4.989 -2.716 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.485 5.776 -1.123 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.127 6.604 -2.561 1.00 0.00 H new ATOM 410 N SER A 27 10.840 6.364 1.144 1.00 0.00 N ATOM 411 CA SER A 27 12.143 6.921 1.500 1.00 0.00 C ATOM 412 C SER A 27 13.086 5.830 1.954 1.00 0.00 C ATOM 413 O SER A 27 14.305 5.885 1.747 1.00 0.00 O ATOM 414 CB SER A 27 11.998 8.032 2.569 1.00 0.00 C ATOM 415 OG SER A 27 13.014 7.971 3.577 1.00 0.00 O ATOM 0 H SER A 27 10.078 6.651 1.758 1.00 0.00 H new ATOM 0 HA SER A 27 12.574 7.380 0.610 1.00 0.00 H new ATOM 0 HB2 SER A 27 12.035 9.006 2.081 1.00 0.00 H new ATOM 0 HB3 SER A 27 11.019 7.949 3.041 1.00 0.00 H new ATOM 0 HG SER A 27 12.877 8.694 4.224 1.00 0.00 H new ATOM 421 N ARG A 28 12.526 4.801 2.562 1.00 0.00 N ATOM 422 CA ARG A 28 13.276 3.599 2.919 1.00 0.00 C ATOM 423 C ARG A 28 13.646 2.786 1.701 1.00 0.00 C ATOM 424 O ARG A 28 14.693 2.119 1.662 1.00 0.00 O ATOM 425 CB ARG A 28 12.426 2.763 3.917 1.00 0.00 C ATOM 426 CG ARG A 28 12.980 1.344 4.233 1.00 0.00 C ATOM 427 CD ARG A 28 11.896 0.426 4.822 1.00 0.00 C ATOM 428 NE ARG A 28 12.465 -0.924 5.064 1.00 0.00 N ATOM 429 CZ ARG A 28 12.169 -1.715 6.089 1.00 0.00 C ATOM 430 NH1 ARG A 28 11.323 -1.414 7.029 1.00 0.00 N ATOM 431 NH2 ARG A 28 12.761 -2.856 6.149 1.00 0.00 N ATOM 0 H ARG A 28 11.541 4.769 2.824 1.00 0.00 H new ATOM 0 HA ARG A 28 14.215 3.891 3.390 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.341 3.319 4.851 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.418 2.661 3.514 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.378 0.898 3.322 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.809 1.426 4.936 1.00 0.00 H new ATOM 0 HD2 ARG A 28 11.518 0.845 5.754 1.00 0.00 H new ATOM 0 HD3 ARG A 28 11.051 0.358 4.137 1.00 0.00 H new ATOM 0 HE ARG A 28 13.141 -1.274 4.385 1.00 0.00 H new ATOM 0 HH11 ARG A 28 10.836 -0.518 7.009 1.00 0.00 H new ATOM 0 HH12 ARG A 28 11.146 -2.074 7.787 1.00 0.00 H new ATOM 0 HH21 ARG A 28 13.429 -3.123 5.426 1.00 0.00 H new ATOM 0 HH22 ARG A 28 12.562 -3.494 6.920 1.00 0.00 H new ATOM 445 N ILE A 29 12.821 2.838 0.672 1.00 0.00 N ATOM 446 CA ILE A 29 12.981 1.973 -0.494 1.00 0.00 C ATOM 447 C ILE A 29 14.152 2.418 -1.338 1.00 0.00 C ATOM 448 O ILE A 29 14.865 1.610 -1.949 1.00 0.00 O ATOM 449 CB ILE A 29 11.645 1.888 -1.338 1.00 0.00 C ATOM 450 CG1 ILE A 29 10.644 0.782 -0.870 1.00 0.00 C ATOM 451 CG2 ILE A 29 11.905 1.690 -2.864 1.00 0.00 C ATOM 452 CD1 ILE A 29 11.237 -0.353 -0.010 1.00 0.00 C ATOM 0 H ILE A 29 12.025 3.474 0.615 1.00 0.00 H new ATOM 0 HA ILE A 29 13.197 0.965 -0.139 1.00 0.00 H new ATOM 0 HB ILE A 29 11.184 2.859 -1.157 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.846 1.260 -0.303 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.186 0.338 -1.754 1.00 0.00 H new ATOM 0 HG21 ILE A 29 10.953 1.639 -3.392 1.00 0.00 H new ATOM 0 HG22 ILE A 29 12.487 2.529 -3.246 1.00 0.00 H new ATOM 0 HG23 ILE A 29 12.457 0.764 -3.022 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.450 -1.059 0.254 1.00 0.00 H new ATOM 0 HD12 ILE A 29 12.013 -0.870 -0.574 1.00 0.00 H new ATOM 0 HD13 ILE A 29 11.668 0.066 0.899 1.00 0.00 H new ATOM 464 N LYS A 30 14.378 3.719 -1.375 1.00 0.00 N ATOM 465 CA LYS A 30 15.545 4.286 -2.044 1.00 0.00 C ATOM 466 C LYS A 30 16.817 3.940 -1.308 1.00 0.00 C ATOM 467 O LYS A 30 17.857 3.634 -1.909 1.00 0.00 O ATOM 468 CB LYS A 30 15.375 5.826 -2.162 1.00 0.00 C ATOM 469 CG LYS A 30 14.514 6.259 -3.375 1.00 0.00 C ATOM 470 CD LYS A 30 13.231 7.014 -3.017 1.00 0.00 C ATOM 471 CE LYS A 30 12.935 8.055 -4.104 1.00 0.00 C ATOM 472 NZ LYS A 30 13.114 9.408 -3.549 1.00 0.00 N ATOM 0 H LYS A 30 13.765 4.412 -0.946 1.00 0.00 H new ATOM 0 HA LYS A 30 15.621 3.857 -3.043 1.00 0.00 H new ATOM 0 HB2 LYS A 30 14.918 6.205 -1.248 1.00 0.00 H new ATOM 0 HB3 LYS A 30 16.359 6.288 -2.241 1.00 0.00 H new ATOM 0 HG2 LYS A 30 15.120 6.889 -4.026 1.00 0.00 H new ATOM 0 HG3 LYS A 30 14.248 5.371 -3.949 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.398 6.317 -2.929 1.00 0.00 H new ATOM 0 HD3 LYS A 30 13.341 7.503 -2.049 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.601 7.908 -4.954 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.916 7.933 -4.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.914 10.115 -4.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.461 9.545 -2.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 14.094 9.521 -3.219 1.00 0.00 H new ATOM 486 N GLN A 31 16.767 3.996 0.010 1.00 0.00 N ATOM 487 CA GLN A 31 17.956 3.841 0.846 1.00 0.00 C ATOM 488 C GLN A 31 18.135 2.412 1.303 1.00 0.00 C ATOM 489 O GLN A 31 18.525 2.141 2.450 1.00 0.00 O ATOM 490 CB GLN A 31 17.825 4.792 2.057 1.00 0.00 C ATOM 491 CG GLN A 31 19.117 5.579 2.458 1.00 0.00 C ATOM 492 CD GLN A 31 19.223 6.176 3.867 1.00 0.00 C ATOM 493 OE1 GLN A 31 19.387 7.375 4.033 1.00 0.00 O ATOM 494 NE2 GLN A 31 19.112 5.402 4.916 1.00 0.00 N ATOM 0 H GLN A 31 15.906 4.150 0.536 1.00 0.00 H new ATOM 0 HA GLN A 31 18.841 4.096 0.263 1.00 0.00 H new ATOM 0 HB2 GLN A 31 17.037 5.513 1.843 1.00 0.00 H new ATOM 0 HB3 GLN A 31 17.498 4.208 2.918 1.00 0.00 H new ATOM 0 HG2 GLN A 31 19.965 4.908 2.321 1.00 0.00 H new ATOM 0 HG3 GLN A 31 19.238 6.395 1.746 1.00 0.00 H new ATOM 0 HE21 GLN A 31 18.975 4.398 4.797 1.00 0.00 H new ATOM 0 HE22 GLN A 31 19.163 5.802 5.853 1.00 0.00 H new ATOM 503 N SER A 32 17.837 1.469 0.431 1.00 0.00 N ATOM 504 CA SER A 32 17.973 0.048 0.735 1.00 0.00 C ATOM 505 C SER A 32 17.940 -0.777 -0.561 1.00 0.00 C ATOM 506 O SER A 32 18.962 -1.098 -1.175 1.00 0.00 O ATOM 507 CB SER A 32 16.927 -0.372 1.810 1.00 0.00 C ATOM 508 OG SER A 32 16.559 -1.751 1.721 1.00 0.00 O ATOM 0 H SER A 32 17.493 1.661 -0.510 1.00 0.00 H new ATOM 0 HA SER A 32 18.945 -0.159 1.182 1.00 0.00 H new ATOM 0 HB2 SER A 32 17.333 -0.173 2.802 1.00 0.00 H new ATOM 0 HB3 SER A 32 16.035 0.244 1.701 1.00 0.00 H new ATOM 0 HG SER A 32 15.903 -1.960 2.418 1.00 0.00 H new