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+ -145:sc= -0.499 (180deg=-2.31!) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 43:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 323 N ALA A 22 0.859 1.974 2.009 1.00 0.00 N ATOM 324 CA ALA A 22 1.902 1.647 1.041 1.00 0.00 C ATOM 325 C ALA A 22 2.771 2.845 0.727 1.00 0.00 C ATOM 326 O ALA A 22 3.898 2.712 0.233 1.00 0.00 O ATOM 327 CB ALA A 22 1.210 1.076 -0.210 1.00 0.00 C ATOM 0 HA ALA A 22 2.583 0.902 1.453 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.962 0.820 -0.957 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.648 0.182 0.061 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.529 1.821 -0.621 1.00 0.00 H new ATOM 333 N ARG A 23 2.255 4.035 0.969 1.00 0.00 N ATOM 334 CA ARG A 23 3.031 5.268 0.869 1.00 0.00 C ATOM 335 C ARG A 23 4.249 5.241 1.761 1.00 0.00 C ATOM 336 O ARG A 23 5.393 5.102 1.306 1.00 0.00 O ATOM 337 CB ARG A 23 2.101 6.467 1.226 1.00 0.00 C ATOM 338 CG ARG A 23 1.221 6.946 0.039 1.00 0.00 C ATOM 339 CD ARG A 23 1.725 8.265 -0.562 1.00 0.00 C ATOM 340 NE ARG A 23 2.995 7.999 -1.284 1.00 0.00 N ATOM 341 CZ ARG A 23 3.889 8.915 -1.633 1.00 0.00 C ATOM 342 NH1 ARG A 23 3.773 10.186 -1.382 1.00 0.00 N ATOM 343 NH2 ARG A 23 4.936 8.513 -2.261 1.00 0.00 N ATOM 0 H ARG A 23 1.283 4.180 1.242 1.00 0.00 H new ATOM 0 HA ARG A 23 3.400 5.375 -0.151 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.454 6.180 2.055 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.713 7.300 1.573 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.208 6.178 -0.734 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.193 7.073 0.379 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.982 8.679 -1.243 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.884 9.003 0.224 1.00 0.00 H new ATOM 0 HE ARG A 23 3.197 7.031 -1.533 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.953 10.535 -0.886 1.00 0.00 H new ATOM 0 HH12 ARG A 23 4.502 10.834 -1.681 1.00 0.00 H new ATOM 0 HH21 ARG A 23 5.055 7.522 -2.473 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.648 9.185 -2.548 1.00 0.00 H new ATOM 357 N GLU A 24 4.033 5.411 3.052 1.00 0.00 N ATOM 358 CA GLU A 24 5.106 5.424 4.039 1.00 0.00 C ATOM 359 C GLU A 24 6.003 4.205 3.929 1.00 0.00 C ATOM 360 O GLU A 24 7.240 4.298 3.929 1.00 0.00 O ATOM 361 CB GLU A 24 4.476 5.536 5.463 1.00 0.00 C ATOM 362 CG GLU A 24 5.556 5.440 6.603 1.00 0.00 C ATOM 363 CD GLU A 24 5.141 5.663 8.054 1.00 0.00 C ATOM 364 OE1 GLU A 24 3.799 5.539 8.269 1.00 0.00 O ATOM 365 OE2 GLU A 24 5.936 5.930 8.947 1.00 0.00 O ATOM 0 H GLU A 24 3.104 5.545 3.452 1.00 0.00 H new ATOM 0 HA GLU A 24 5.745 6.287 3.849 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.944 6.483 5.549 1.00 0.00 H new ATOM 0 HB3 GLU A 24 3.740 4.743 5.595 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.008 4.450 6.541 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.339 6.163 6.373 1.00 0.00 H new ATOM 372 N LEU A 25 5.395 3.036 3.876 1.00 0.00 N ATOM 373 CA LEU A 25 6.129 1.775 3.839 1.00 0.00 C ATOM 374 C LEU A 25 7.020 1.688 2.620 1.00 0.00 C ATOM 375 O LEU A 25 8.061 1.015 2.629 1.00 0.00 O ATOM 376 CB LEU A 25 5.139 0.575 3.905 1.00 0.00 C ATOM 377 CG LEU A 25 5.580 -0.802 3.336 1.00 0.00 C ATOM 378 CD1 LEU A 25 5.677 -1.832 4.470 1.00 0.00 C ATOM 379 CD2 LEU A 25 4.632 -1.324 2.242 1.00 0.00 C ATOM 0 H LEU A 25 4.381 2.928 3.857 1.00 0.00 H new ATOM 0 HA LEU A 25 6.779 1.733 4.713 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.871 0.427 4.951 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.230 0.870 3.382 1.00 0.00 H new ATOM 0 HG LEU A 25 6.557 -0.657 2.876 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.987 -2.794 4.062 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.409 -1.497 5.204 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.704 -1.938 4.950 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.989 -2.289 1.881 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.629 -1.439 2.654 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.605 -0.615 1.415 1.00 0.00 H new ATOM 391 N ILE A 26 6.651 2.384 1.561 1.00 0.00 N ATOM 392 CA ILE A 26 7.471 2.466 0.353 1.00 0.00 C ATOM 393 C ILE A 26 8.739 3.246 0.605 1.00 0.00 C ATOM 394 O ILE A 26 9.804 2.969 0.038 1.00 0.00 O ATOM 395 CB ILE A 26 6.649 3.064 -0.861 1.00 0.00 C ATOM 396 CG1 ILE A 26 5.969 1.995 -1.776 1.00 0.00 C ATOM 397 CG2 ILE A 26 7.504 4.004 -1.767 1.00 0.00 C ATOM 398 CD1 ILE A 26 4.650 2.427 -2.450 1.00 0.00 C ATOM 0 H ILE A 26 5.778 2.909 1.507 1.00 0.00 H new ATOM 0 HA ILE A 26 7.762 1.452 0.079 1.00 0.00 H new ATOM 0 HB ILE A 26 5.864 3.635 -0.365 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.676 1.709 -2.555 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.775 1.104 -1.179 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.887 4.384 -2.582 1.00 0.00 H new ATOM 0 HG22 ILE A 26 7.877 4.840 -1.175 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.345 3.446 -2.178 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.268 1.608 -3.060 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.917 2.682 -1.685 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.832 3.296 -3.082 1.00 0.00 H new ATOM 410 N SER A 27 8.637 4.266 1.438 1.00 0.00 N ATOM 411 CA SER A 27 9.806 5.004 1.908 1.00 0.00 C ATOM 412 C SER A 27 10.762 4.099 2.650 1.00 0.00 C ATOM 413 O SER A 27 11.981 4.325 2.679 1.00 0.00 O ATOM 414 CB SER A 27 9.381 6.216 2.776 1.00 0.00 C ATOM 415 OG SER A 27 10.474 6.793 3.499 1.00 0.00 O ATOM 0 H SER A 27 7.750 4.608 1.808 1.00 0.00 H new ATOM 0 HA SER A 27 10.335 5.390 1.036 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.934 6.976 2.136 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.612 5.900 3.481 1.00 0.00 H new ATOM 0 HG SER A 27 10.152 7.553 4.028 1.00 0.00 H new ATOM 421 N ARG A 28 10.230 3.069 3.281 1.00 0.00 N ATOM 422 CA ARG A 28 11.046 2.063 3.959 1.00 0.00 C ATOM 423 C ARG A 28 11.602 1.042 2.994 1.00 0.00 C ATOM 424 O ARG A 28 12.667 0.445 3.225 1.00 0.00 O ATOM 425 CB ARG A 28 10.184 1.382 5.060 1.00 0.00 C ATOM 426 CG ARG A 28 10.839 0.144 5.727 1.00 0.00 C ATOM 427 CD ARG A 28 9.808 -0.794 6.370 1.00 0.00 C ATOM 428 NE ARG A 28 10.421 -1.407 7.576 1.00 0.00 N ATOM 429 CZ ARG A 28 10.098 -2.588 8.087 1.00 0.00 C ATOM 430 NH1 ARG A 28 9.188 -3.376 7.597 1.00 0.00 N ATOM 431 NH2 ARG A 28 10.733 -2.973 9.137 1.00 0.00 N ATOM 0 H ARG A 28 9.226 2.901 3.342 1.00 0.00 H new ATOM 0 HA ARG A 28 11.906 2.554 4.415 1.00 0.00 H new ATOM 0 HB2 ARG A 28 9.960 2.117 5.833 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.233 1.080 4.622 1.00 0.00 H new ATOM 0 HG2 ARG A 28 11.410 -0.407 4.980 1.00 0.00 H new ATOM 0 HG3 ARG A 28 11.546 0.477 6.487 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.909 -0.241 6.641 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.506 -1.567 5.663 1.00 0.00 H new ATOM 0 HE ARG A 28 11.151 -0.876 8.051 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.668 -3.099 6.764 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.994 -4.271 8.045 1.00 0.00 H new ATOM 0 HH21 ARG A 28 11.454 -2.377 9.544 1.00 0.00 H new ATOM 0 HH22 ARG A 28 10.516 -3.874 9.562 1.00 0.00 H new ATOM 445 N ILE A 29 10.892 0.797 1.910 1.00 0.00 N ATOM 446 CA ILE A 29 11.232 -0.279 0.981 1.00 0.00 C ATOM 447 C ILE A 29 12.473 0.067 0.191 1.00 0.00 C ATOM 448 O ILE A 29 13.292 -0.795 -0.152 1.00 0.00 O ATOM 449 CB ILE A 29 10.013 -0.636 0.037 1.00 0.00 C ATOM 450 CG1 ILE A 29 8.997 -1.656 0.645 1.00 0.00 C ATOM 451 CG2 ILE A 29 10.463 -1.173 -1.357 1.00 0.00 C ATOM 452 CD1 ILE A 29 9.521 -2.529 1.805 1.00 0.00 C ATOM 0 H ILE A 29 10.065 1.332 1.643 1.00 0.00 H new ATOM 0 HA ILE A 29 11.452 -1.173 1.565 1.00 0.00 H new ATOM 0 HB ILE A 29 9.506 0.322 -0.077 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.126 -1.103 0.998 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.654 -2.315 -0.153 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.584 -1.401 -1.960 1.00 0.00 H new ATOM 0 HG22 ILE A 29 11.064 -0.416 -1.862 1.00 0.00 H new ATOM 0 HG23 ILE A 29 11.056 -2.078 -1.224 1.00 0.00 H new ATOM 0 HD11 ILE A 29 8.729 -3.196 2.145 1.00 0.00 H new ATOM 0 HD12 ILE A 29 10.370 -3.119 1.461 1.00 0.00 H new ATOM 0 HD13 ILE A 29 9.834 -1.889 2.630 1.00 0.00 H new ATOM 464 N LYS A 30 12.636 1.344 -0.106 1.00 0.00 N ATOM 465 CA LYS A 30 13.761 1.822 -0.905 1.00 0.00 C ATOM 466 C LYS A 30 15.077 1.473 -0.251 1.00 0.00 C ATOM 467 O LYS A 30 16.081 1.184 -0.917 1.00 0.00 O ATOM 468 CB LYS A 30 13.638 3.358 -1.113 1.00 0.00 C ATOM 469 CG LYS A 30 14.916 4.138 -0.715 1.00 0.00 C ATOM 470 CD LYS A 30 14.912 4.694 0.712 1.00 0.00 C ATOM 471 CE LYS A 30 15.049 6.222 0.661 1.00 0.00 C ATOM 472 NZ LYS A 30 16.159 6.585 -0.237 1.00 0.00 N ATOM 0 H LYS A 30 11.998 2.080 0.196 1.00 0.00 H new ATOM 0 HA LYS A 30 13.736 1.329 -1.877 1.00 0.00 H new ATOM 0 HB2 LYS A 30 13.411 3.558 -2.160 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.797 3.730 -0.528 1.00 0.00 H new ATOM 0 HG2 LYS A 30 15.777 3.480 -0.831 1.00 0.00 H new ATOM 0 HG3 LYS A 30 15.051 4.965 -1.412 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.988 4.417 1.220 1.00 0.00 H new ATOM 0 HD3 LYS A 30 15.733 4.263 1.285 1.00 0.00 H new ATOM 0 HE2 LYS A 30 14.120 6.670 0.308 1.00 0.00 H new ATOM 0 HE3 LYS A 30 15.232 6.615 1.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 16.640 7.431 0.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 16.836 5.797 -0.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 15.786 6.784 -1.187 1.00 0.00 H new ATOM 486 N GLN A 31 15.103 1.522 1.067 1.00 0.00 N ATOM 487 CA GLN A 31 16.297 1.185 1.839 1.00 0.00 C ATOM 488 C GLN A 31 16.311 -0.276 2.223 1.00 0.00 C ATOM 489 O GLN A 31 16.521 -0.642 3.389 1.00 0.00 O ATOM 490 CB GLN A 31 16.341 2.084 3.095 1.00 0.00 C ATOM 491 CG GLN A 31 17.741 2.668 3.478 1.00 0.00 C ATOM 492 CD GLN A 31 18.050 2.965 4.950 1.00 0.00 C ATOM 493 OE1 GLN A 31 18.309 2.065 5.734 1.00 0.00 O ATOM 494 NE2 GLN A 31 18.031 4.198 5.387 1.00 0.00 N ATOM 0 H GLN A 31 14.303 1.795 1.637 1.00 0.00 H new ATOM 0 HA GLN A 31 17.182 1.361 1.227 1.00 0.00 H new ATOM 0 HB2 GLN A 31 15.652 2.915 2.945 1.00 0.00 H new ATOM 0 HB3 GLN A 31 15.967 1.508 3.942 1.00 0.00 H new ATOM 0 HG2 GLN A 31 18.497 1.970 3.118 1.00 0.00 H new ATOM 0 HG3 GLN A 31 17.873 3.596 2.921 1.00 0.00 H new ATOM 0 HE21 GLN A 31 17.817 4.963 4.747 1.00 0.00 H new ATOM 0 HE22 GLN A 31 18.230 4.395 6.368 1.00 0.00 H new ATOM 503 N SER A 32 16.115 -1.142 1.246 1.00 0.00 N ATOM 504 CA SER A 32 16.256 -2.581 1.447 1.00 0.00 C ATOM 505 C SER A 32 16.312 -3.308 0.125 1.00 0.00 C ATOM 506 O SER A 32 15.845 -4.446 -0.016 1.00 0.00 O ATOM 507 CB SER A 32 15.121 -3.126 2.350 1.00 0.00 C ATOM 508 OG SER A 32 15.455 -3.099 3.742 1.00 0.00 O ATOM 0 H SER A 32 15.855 -0.876 0.296 1.00 0.00 H new ATOM 0 HA SER A 32 17.200 -2.763 1.960 1.00 0.00 H new ATOM 0 HB2 SER A 32 14.219 -2.537 2.187 1.00 0.00 H new ATOM 0 HB3 SER A 32 14.890 -4.150 2.057 1.00 0.00 H new ATOM 0 HG SER A 32 15.901 -2.253 3.955 1.00 0.00 H new