USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 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+ 141:sc= -0.147 (180deg=-1.26!) USER MOD Single : A 31 GLN : amide:sc= -0.0629 X(o=-0.063,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 323 N ALA A 22 2.538 4.177 4.225 1.00 0.00 N ATOM 324 CA ALA A 22 3.485 3.664 3.236 1.00 0.00 C ATOM 325 C ALA A 22 4.266 4.763 2.553 1.00 0.00 C ATOM 326 O ALA A 22 5.159 4.491 1.729 1.00 0.00 O ATOM 327 CB ALA A 22 2.684 2.807 2.237 1.00 0.00 C ATOM 0 HA ALA A 22 4.243 3.056 3.730 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.358 2.405 1.480 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.202 1.986 2.767 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.925 3.423 1.756 1.00 0.00 H new ATOM 333 N ARG A 23 3.950 6.012 2.834 1.00 0.00 N ATOM 334 CA ARG A 23 4.747 7.141 2.358 1.00 0.00 C ATOM 335 C ARG A 23 6.105 7.168 3.020 1.00 0.00 C ATOM 336 O ARG A 23 7.143 7.348 2.366 1.00 0.00 O ATOM 337 CB ARG A 23 3.961 8.455 2.621 1.00 0.00 C ATOM 338 CG ARG A 23 3.426 9.163 1.348 1.00 0.00 C ATOM 339 CD ARG A 23 2.110 8.553 0.847 1.00 0.00 C ATOM 340 NE ARG A 23 1.740 9.228 -0.423 1.00 0.00 N ATOM 341 CZ ARG A 23 0.836 10.193 -0.549 1.00 0.00 C ATOM 342 NH1 ARG A 23 0.147 10.691 0.434 1.00 0.00 N ATOM 343 NH2 ARG A 23 0.631 10.667 -1.730 1.00 0.00 N ATOM 0 H ARG A 23 3.140 6.279 3.394 1.00 0.00 H new ATOM 0 HA ARG A 23 4.922 7.036 1.287 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.119 8.232 3.276 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.609 9.147 3.159 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.275 10.221 1.561 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.175 9.101 0.559 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.224 7.481 0.688 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.323 8.683 1.590 1.00 0.00 H new ATOM 0 HE ARG A 23 2.221 8.925 -1.270 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.284 10.340 1.382 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.531 11.433 0.258 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.155 10.300 -2.525 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.055 11.409 -1.870 1.00 0.00 H new ATOM 357 N GLU A 24 6.124 7.017 4.331 1.00 0.00 N ATOM 358 CA GLU A 24 7.362 7.099 5.101 1.00 0.00 C ATOM 359 C GLU A 24 8.238 5.894 4.846 1.00 0.00 C ATOM 360 O GLU A 24 9.465 5.993 4.719 1.00 0.00 O ATOM 361 CB GLU A 24 7.000 7.223 6.608 1.00 0.00 C ATOM 362 CG GLU A 24 5.928 8.294 6.999 1.00 0.00 C ATOM 363 CD GLU A 24 5.112 8.073 8.275 1.00 0.00 C ATOM 364 OE1 GLU A 24 4.070 7.431 8.296 1.00 0.00 O ATOM 365 OE2 GLU A 24 5.654 8.655 9.380 1.00 0.00 O ATOM 0 H GLU A 24 5.292 6.835 4.893 1.00 0.00 H new ATOM 0 HA GLU A 24 7.930 7.976 4.791 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.648 6.251 6.952 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.915 7.444 7.158 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.436 9.254 7.091 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.228 8.382 6.168 1.00 0.00 H new ATOM 372 N LEU A 25 7.621 4.728 4.792 1.00 0.00 N ATOM 373 CA LEU A 25 8.338 3.478 4.556 1.00 0.00 C ATOM 374 C LEU A 25 8.813 3.368 3.125 1.00 0.00 C ATOM 375 O LEU A 25 9.771 2.642 2.817 1.00 0.00 O ATOM 376 CB LEU A 25 7.446 2.262 4.942 1.00 0.00 C ATOM 377 CG LEU A 25 7.561 0.959 4.105 1.00 0.00 C ATOM 378 CD1 LEU A 25 7.344 -0.266 5.005 1.00 0.00 C ATOM 379 CD2 LEU A 25 6.570 0.920 2.929 1.00 0.00 C ATOM 0 H LEU A 25 6.614 4.615 4.909 1.00 0.00 H new ATOM 0 HA LEU A 25 9.224 3.475 5.191 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.663 2.009 5.980 1.00 0.00 H new ATOM 0 HB3 LEU A 25 6.407 2.589 4.904 1.00 0.00 H new ATOM 0 HG LEU A 25 8.566 0.940 3.683 1.00 0.00 H new ATOM 0 HD11 LEU A 25 7.427 -1.175 4.409 1.00 0.00 H new ATOM 0 HD12 LEU A 25 8.099 -0.278 5.791 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.352 -0.216 5.455 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.695 -0.013 2.379 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.551 0.983 3.310 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.761 1.762 2.264 1.00 0.00 H new ATOM 391 N ILE A 26 8.178 4.096 2.226 1.00 0.00 N ATOM 392 CA ILE A 26 8.638 4.194 0.842 1.00 0.00 C ATOM 393 C ILE A 26 10.034 4.767 0.763 1.00 0.00 C ATOM 394 O ILE A 26 10.777 4.534 -0.202 1.00 0.00 O ATOM 395 CB ILE A 26 7.619 5.016 -0.048 1.00 0.00 C ATOM 396 CG1 ILE A 26 6.510 4.155 -0.733 1.00 0.00 C ATOM 397 CG2 ILE A 26 8.326 5.862 -1.153 1.00 0.00 C ATOM 398 CD1 ILE A 26 5.186 4.885 -1.043 1.00 0.00 C ATOM 0 H ILE A 26 7.335 4.634 2.426 1.00 0.00 H new ATOM 0 HA ILE A 26 8.680 3.183 0.438 1.00 0.00 H new ATOM 0 HB ILE A 26 7.139 5.672 0.678 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.910 3.757 -1.666 1.00 0.00 H new ATOM 0 HG13 ILE A 26 6.291 3.302 -0.091 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.577 6.404 -1.731 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.008 6.573 -0.686 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.887 5.201 -1.814 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.491 4.192 -1.517 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.751 5.259 -0.116 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.380 5.721 -1.715 1.00 0.00 H new ATOM 410 N SER A 27 10.410 5.552 1.756 1.00 0.00 N ATOM 411 CA SER A 27 11.785 6.030 1.880 1.00 0.00 C ATOM 412 C SER A 27 12.730 4.878 2.141 1.00 0.00 C ATOM 413 O SER A 27 13.845 4.811 1.608 1.00 0.00 O ATOM 414 CB SER A 27 11.894 7.121 2.974 1.00 0.00 C ATOM 415 OG SER A 27 13.056 6.972 3.797 1.00 0.00 O ATOM 0 H SER A 27 9.784 5.876 2.493 1.00 0.00 H new ATOM 0 HA SER A 27 12.078 6.487 0.935 1.00 0.00 H new ATOM 0 HB2 SER A 27 11.914 8.102 2.500 1.00 0.00 H new ATOM 0 HB3 SER A 27 11.004 7.089 3.602 1.00 0.00 H new ATOM 0 HG SER A 27 13.076 7.686 4.468 1.00 0.00 H new ATOM 421 N ARG A 28 12.283 3.936 2.950 1.00 0.00 N ATOM 422 CA ARG A 28 13.008 2.687 3.169 1.00 0.00 C ATOM 423 C ARG A 28 13.078 1.854 1.910 1.00 0.00 C ATOM 424 O ARG A 28 14.029 1.083 1.696 1.00 0.00 O ATOM 425 CB ARG A 28 12.322 1.906 4.324 1.00 0.00 C ATOM 426 CG ARG A 28 13.192 0.799 4.976 1.00 0.00 C ATOM 427 CD ARG A 28 12.381 -0.457 5.322 1.00 0.00 C ATOM 428 NE ARG A 28 13.250 -1.380 6.096 1.00 0.00 N ATOM 429 CZ ARG A 28 13.376 -1.394 7.416 1.00 0.00 C ATOM 430 NH1 ARG A 28 12.750 -0.587 8.221 1.00 0.00 N ATOM 431 NH2 ARG A 28 14.170 -2.266 7.927 1.00 0.00 N ATOM 0 H ARG A 28 11.411 4.009 3.474 1.00 0.00 H new ATOM 0 HA ARG A 28 14.037 2.916 3.446 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.026 2.616 5.096 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.408 1.451 3.942 1.00 0.00 H new ATOM 0 HG2 ARG A 28 14.001 0.530 4.297 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.654 1.191 5.882 1.00 0.00 H new ATOM 0 HD2 ARG A 28 11.499 -0.190 5.904 1.00 0.00 H new ATOM 0 HD3 ARG A 28 12.028 -0.943 4.412 1.00 0.00 H new ATOM 0 HE ARG A 28 13.796 -2.061 5.568 1.00 0.00 H new ATOM 0 HH11 ARG A 28 12.113 0.115 7.845 1.00 0.00 H new ATOM 0 HH12 ARG A 28 12.896 -0.656 9.228 1.00 0.00 H new ATOM 0 HH21 ARG A 28 14.674 -2.913 7.321 1.00 0.00 H new ATOM 0 HH22 ARG A 28 14.296 -2.311 8.938 1.00 0.00 H new ATOM 445 N ILE A 29 12.085 1.982 1.051 1.00 0.00 N ATOM 446 CA ILE A 29 11.960 1.127 -0.127 1.00 0.00 C ATOM 447 C ILE A 29 13.033 1.456 -1.140 1.00 0.00 C ATOM 448 O ILE A 29 13.607 0.581 -1.803 1.00 0.00 O ATOM 449 CB ILE A 29 10.509 1.215 -0.753 1.00 0.00 C ATOM 450 CG1 ILE A 29 9.471 0.224 -0.135 1.00 0.00 C ATOM 451 CG2 ILE A 29 10.504 1.018 -2.301 1.00 0.00 C ATOM 452 CD1 ILE A 29 8.138 0.844 0.333 1.00 0.00 C ATOM 0 H ILE A 29 11.343 2.676 1.144 1.00 0.00 H new ATOM 0 HA ILE A 29 12.106 0.093 0.185 1.00 0.00 H new ATOM 0 HB ILE A 29 10.199 2.230 -0.503 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.251 -0.547 -0.873 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.936 -0.273 0.716 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.482 1.089 -2.673 1.00 0.00 H new ATOM 0 HG22 ILE A 29 11.115 1.791 -2.768 1.00 0.00 H new ATOM 0 HG23 ILE A 29 10.912 0.037 -2.544 1.00 0.00 H new ATOM 0 HD11 ILE A 29 7.498 0.063 0.743 1.00 0.00 H new ATOM 0 HD12 ILE A 29 8.335 1.593 1.100 1.00 0.00 H new ATOM 0 HD13 ILE A 29 7.639 1.315 -0.514 1.00 0.00 H new ATOM 464 N LYS A 30 13.336 2.737 -1.262 1.00 0.00 N ATOM 465 CA LYS A 30 14.454 3.200 -2.078 1.00 0.00 C ATOM 466 C LYS A 30 15.727 2.472 -1.717 1.00 0.00 C ATOM 467 O LYS A 30 16.498 2.032 -2.581 1.00 0.00 O ATOM 468 CB LYS A 30 14.624 4.734 -1.899 1.00 0.00 C ATOM 469 CG LYS A 30 13.827 5.566 -2.935 1.00 0.00 C ATOM 470 CD LYS A 30 12.324 5.269 -2.975 1.00 0.00 C ATOM 471 CE LYS A 30 11.548 6.547 -2.631 1.00 0.00 C ATOM 472 NZ LYS A 30 11.933 7.621 -3.564 1.00 0.00 N ATOM 0 H LYS A 30 12.818 3.486 -0.802 1.00 0.00 H new ATOM 0 HA LYS A 30 14.240 2.984 -3.125 1.00 0.00 H new ATOM 0 HB2 LYS A 30 14.303 5.013 -0.895 1.00 0.00 H new ATOM 0 HB3 LYS A 30 15.681 4.987 -1.977 1.00 0.00 H new ATOM 0 HG2 LYS A 30 13.969 6.625 -2.717 1.00 0.00 H new ATOM 0 HG3 LYS A 30 14.246 5.386 -3.925 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.038 4.911 -3.964 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.078 4.478 -2.266 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.476 6.362 -2.695 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.759 6.849 -1.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.093 8.180 -3.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.637 8.239 -3.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.342 7.203 -4.424 1.00 0.00 H new ATOM 486 N GLN A 31 15.985 2.354 -0.428 1.00 0.00 N ATOM 487 CA GLN A 31 17.240 1.796 0.074 1.00 0.00 C ATOM 488 C GLN A 31 17.116 0.322 0.378 1.00 0.00 C ATOM 489 O GLN A 31 17.741 -0.203 1.313 1.00 0.00 O ATOM 490 CB GLN A 31 17.651 2.584 1.338 1.00 0.00 C ATOM 491 CG GLN A 31 19.165 2.960 1.453 1.00 0.00 C ATOM 492 CD GLN A 31 19.745 3.323 2.826 1.00 0.00 C ATOM 493 OE1 GLN A 31 20.947 3.285 3.033 1.00 0.00 O ATOM 494 NE2 GLN A 31 18.948 3.704 3.792 1.00 0.00 N ATOM 0 H GLN A 31 15.336 2.640 0.305 1.00 0.00 H new ATOM 0 HA GLN A 31 18.007 1.892 -0.695 1.00 0.00 H new ATOM 0 HB2 GLN A 31 17.066 3.503 1.375 1.00 0.00 H new ATOM 0 HB3 GLN A 31 17.376 1.996 2.213 1.00 0.00 H new ATOM 0 HG2 GLN A 31 19.742 2.120 1.065 1.00 0.00 H new ATOM 0 HG3 GLN A 31 19.345 3.804 0.788 1.00 0.00 H new ATOM 0 HE21 GLN A 31 17.941 3.742 3.637 1.00 0.00 H new ATOM 0 HE22 GLN A 31 19.334 3.963 4.700 1.00 0.00 H new ATOM 503 N SER A 32 16.332 -0.384 -0.415 1.00 0.00 N ATOM 504 CA SER A 32 16.199 -1.834 -0.289 1.00 0.00 C ATOM 505 C SER A 32 15.369 -2.400 -1.417 1.00 0.00 C ATOM 506 O SER A 32 14.321 -3.026 -1.205 1.00 0.00 O ATOM 507 CB SER A 32 15.615 -2.215 1.094 1.00 0.00 C ATOM 508 OG SER A 32 16.099 -3.474 1.575 1.00 0.00 O ATOM 0 H SER A 32 15.770 0.023 -1.162 1.00 0.00 H new ATOM 0 HA SER A 32 17.193 -2.276 -0.360 1.00 0.00 H new ATOM 0 HB2 SER A 32 15.864 -1.436 1.815 1.00 0.00 H new ATOM 0 HB3 SER A 32 14.528 -2.251 1.026 1.00 0.00 H new ATOM 0 HG SER A 32 15.701 -3.665 2.450 1.00 0.00 H new