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 K(o=0,f=-0.57) USER MOD Single : A 32 SER OG : rot -53:sc= 0.00783 USER MOD ----------------------------------------------------------------- ATOM 323 N ALA A 22 1.701 4.297 4.551 1.00 0.00 N ATOM 324 CA ALA A 22 2.384 4.104 3.275 1.00 0.00 C ATOM 325 C ALA A 22 3.214 5.316 2.920 1.00 0.00 C ATOM 326 O ALA A 22 4.186 5.242 2.158 1.00 0.00 O ATOM 327 CB ALA A 22 1.316 3.780 2.217 1.00 0.00 C ATOM 0 HA ALA A 22 3.088 3.274 3.331 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.796 3.630 1.250 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.784 2.873 2.503 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.610 4.608 2.147 1.00 0.00 H new ATOM 333 N ARG A 23 2.815 6.462 3.437 1.00 0.00 N ATOM 334 CA ARG A 23 3.622 7.675 3.350 1.00 0.00 C ATOM 335 C ARG A 23 4.572 7.755 4.526 1.00 0.00 C ATOM 336 O ARG A 23 4.188 7.524 5.679 1.00 0.00 O ATOM 337 CB ARG A 23 2.682 8.910 3.284 1.00 0.00 C ATOM 338 CG ARG A 23 2.142 9.235 1.864 1.00 0.00 C ATOM 339 CD ARG A 23 0.726 8.685 1.640 1.00 0.00 C ATOM 340 NE ARG A 23 0.009 9.611 0.727 1.00 0.00 N ATOM 341 CZ ARG A 23 -0.860 10.543 1.101 1.00 0.00 C ATOM 342 NH1 ARG A 23 -1.201 10.780 2.333 1.00 0.00 N ATOM 343 NH2 ARG A 23 -1.399 11.261 0.177 1.00 0.00 N ATOM 0 H ARG A 23 1.929 6.584 3.927 1.00 0.00 H new ATOM 0 HA ARG A 23 4.227 7.656 2.444 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.836 8.743 3.951 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.219 9.780 3.662 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.137 10.315 1.718 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.815 8.815 1.117 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.770 7.685 1.209 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.196 8.600 2.589 1.00 0.00 H new ATOM 0 HE ARG A 23 0.200 9.524 -0.271 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.793 10.231 3.090 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.877 11.515 2.543 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.153 11.103 -0.800 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.071 11.987 0.423 1.00 0.00 H new ATOM 357 N GLU A 24 5.831 8.036 4.254 1.00 0.00 N ATOM 358 CA GLU A 24 6.940 8.009 5.203 1.00 0.00 C ATOM 359 C GLU A 24 7.578 6.641 5.255 1.00 0.00 C ATOM 360 O GLU A 24 8.783 6.503 5.536 1.00 0.00 O ATOM 361 CB GLU A 24 6.458 8.482 6.603 1.00 0.00 C ATOM 362 CG GLU A 24 5.516 9.733 6.635 1.00 0.00 C ATOM 363 CD GLU A 24 4.529 9.879 7.794 1.00 0.00 C ATOM 364 OE1 GLU A 24 3.423 9.354 7.800 1.00 0.00 O ATOM 365 OE2 GLU A 24 4.995 10.649 8.818 1.00 0.00 O ATOM 0 H GLU A 24 6.130 8.304 3.316 1.00 0.00 H new ATOM 0 HA GLU A 24 7.710 8.702 4.864 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.939 7.652 7.083 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.337 8.702 7.210 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.147 10.622 6.624 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.941 9.738 5.709 1.00 0.00 H new ATOM 372 N LEU A 25 6.799 5.603 5.016 1.00 0.00 N ATOM 373 CA LEU A 25 7.349 4.259 4.842 1.00 0.00 C ATOM 374 C LEU A 25 7.720 4.011 3.396 1.00 0.00 C ATOM 375 O LEU A 25 8.523 3.123 3.077 1.00 0.00 O ATOM 376 CB LEU A 25 6.364 3.168 5.350 1.00 0.00 C ATOM 377 CG LEU A 25 6.231 1.859 4.523 1.00 0.00 C ATOM 378 CD1 LEU A 25 5.709 0.725 5.416 1.00 0.00 C ATOM 379 CD2 LEU A 25 5.313 2.021 3.300 1.00 0.00 C ATOM 0 H LEU A 25 5.784 5.658 4.937 1.00 0.00 H new ATOM 0 HA LEU A 25 8.254 4.196 5.446 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.663 2.894 6.362 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.374 3.619 5.421 1.00 0.00 H new ATOM 0 HG LEU A 25 7.226 1.615 4.151 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.619 -0.189 4.828 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.405 0.560 6.239 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.732 0.997 5.816 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.257 1.076 2.760 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.315 2.310 3.630 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.715 2.792 2.643 1.00 0.00 H new ATOM 391 N ILE A 26 7.125 4.769 2.494 1.00 0.00 N ATOM 392 CA ILE A 26 7.482 4.726 1.077 1.00 0.00 C ATOM 393 C ILE A 26 8.896 5.207 0.852 1.00 0.00 C ATOM 394 O ILE A 26 9.571 4.814 -0.112 1.00 0.00 O ATOM 395 CB ILE A 26 6.441 5.534 0.199 1.00 0.00 C ATOM 396 CG1 ILE A 26 5.357 4.654 -0.503 1.00 0.00 C ATOM 397 CG2 ILE A 26 7.123 6.421 -0.888 1.00 0.00 C ATOM 398 CD1 ILE A 26 3.969 5.305 -0.676 1.00 0.00 C ATOM 0 H ILE A 26 6.382 5.432 2.716 1.00 0.00 H new ATOM 0 HA ILE A 26 7.440 3.686 0.755 1.00 0.00 H new ATOM 0 HB ILE A 26 5.941 6.163 0.936 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.729 4.370 -1.487 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.237 3.734 0.070 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.359 6.950 -1.458 1.00 0.00 H new ATOM 0 HG22 ILE A 26 7.783 7.143 -0.407 1.00 0.00 H new ATOM 0 HG23 ILE A 26 7.705 5.790 -1.560 1.00 0.00 H new ATOM 0 HD11 ILE A 26 3.298 4.605 -1.174 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.563 5.563 0.302 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.063 6.208 -1.279 1.00 0.00 H new ATOM 410 N SER A 27 9.366 6.086 1.717 1.00 0.00 N ATOM 411 CA SER A 27 10.747 6.557 1.669 1.00 0.00 C ATOM 412 C SER A 27 11.712 5.451 2.025 1.00 0.00 C ATOM 413 O SER A 27 12.748 5.251 1.378 1.00 0.00 O ATOM 414 CB SER A 27 10.937 7.796 2.580 1.00 0.00 C ATOM 415 OG SER A 27 11.878 7.572 3.636 1.00 0.00 O ATOM 0 H SER A 27 8.810 6.494 2.469 1.00 0.00 H new ATOM 0 HA SER A 27 10.967 6.862 0.646 1.00 0.00 H new ATOM 0 HB2 SER A 27 11.272 8.638 1.974 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.975 8.075 3.010 1.00 0.00 H new ATOM 0 HG SER A 27 11.961 8.384 4.178 1.00 0.00 H new ATOM 421 N ARG A 28 11.380 4.703 3.061 1.00 0.00 N ATOM 422 CA ARG A 28 12.131 3.506 3.432 1.00 0.00 C ATOM 423 C ARG A 28 12.086 2.452 2.349 1.00 0.00 C ATOM 424 O ARG A 28 13.017 1.647 2.190 1.00 0.00 O ATOM 425 CB ARG A 28 11.563 2.956 4.771 1.00 0.00 C ATOM 426 CG ARG A 28 12.172 1.606 5.235 1.00 0.00 C ATOM 427 CD ARG A 28 11.164 0.738 6.000 1.00 0.00 C ATOM 428 NE ARG A 28 11.901 -0.383 6.636 1.00 0.00 N ATOM 429 CZ ARG A 28 12.504 -0.337 7.816 1.00 0.00 C ATOM 430 NH1 ARG A 28 12.535 0.712 8.584 1.00 0.00 N ATOM 431 NH2 ARG A 28 13.098 -1.403 8.221 1.00 0.00 N ATOM 0 H ARG A 28 10.586 4.902 3.670 1.00 0.00 H new ATOM 0 HA ARG A 28 13.180 3.773 3.558 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.728 3.699 5.551 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.485 2.835 4.669 1.00 0.00 H new ATOM 0 HG2 ARG A 28 12.534 1.057 4.366 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.036 1.800 5.871 1.00 0.00 H new ATOM 0 HD2 ARG A 28 10.649 1.331 6.756 1.00 0.00 H new ATOM 0 HD3 ARG A 28 10.402 0.355 5.322 1.00 0.00 H new ATOM 0 HE ARG A 28 11.947 -1.263 6.122 1.00 0.00 H new ATOM 0 HH11 ARG A 28 12.075 1.573 8.290 1.00 0.00 H new ATOM 0 HH12 ARG A 28 13.019 0.673 9.481 1.00 0.00 H new ATOM 0 HH21 ARG A 28 13.093 -2.241 7.640 1.00 0.00 H new ATOM 0 HH22 ARG A 28 13.574 -1.410 9.123 1.00 0.00 H new ATOM 445 N ILE A 29 11.004 2.416 1.594 1.00 0.00 N ATOM 446 CA ILE A 29 10.766 1.347 0.628 1.00 0.00 C ATOM 447 C ILE A 29 11.624 1.526 -0.603 1.00 0.00 C ATOM 448 O ILE A 29 12.063 0.558 -1.239 1.00 0.00 O ATOM 449 CB ILE A 29 9.230 1.231 0.264 1.00 0.00 C ATOM 450 CG1 ILE A 29 8.396 0.341 1.241 1.00 0.00 C ATOM 451 CG2 ILE A 29 8.989 0.713 -1.188 1.00 0.00 C ATOM 452 CD1 ILE A 29 9.195 -0.661 2.101 1.00 0.00 C ATOM 0 H ILE A 29 10.266 3.120 1.628 1.00 0.00 H new ATOM 0 HA ILE A 29 11.057 0.405 1.092 1.00 0.00 H new ATOM 0 HB ILE A 29 8.880 2.259 0.358 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.837 0.997 1.909 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.664 -0.217 0.656 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.918 0.654 -1.380 1.00 0.00 H new ATOM 0 HG22 ILE A 29 9.448 1.399 -1.900 1.00 0.00 H new ATOM 0 HG23 ILE A 29 9.432 -0.276 -1.300 1.00 0.00 H new ATOM 0 HD11 ILE A 29 8.510 -1.221 2.738 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.732 -1.351 1.451 1.00 0.00 H new ATOM 0 HD13 ILE A 29 9.908 -0.119 2.723 1.00 0.00 H new ATOM 464 N LYS A 30 11.880 2.770 -0.963 1.00 0.00 N ATOM 465 CA LYS A 30 12.713 3.089 -2.120 1.00 0.00 C ATOM 466 C LYS A 30 14.096 2.497 -1.979 1.00 0.00 C ATOM 467 O LYS A 30 14.751 2.132 -2.966 1.00 0.00 O ATOM 468 CB LYS A 30 12.788 4.631 -2.298 1.00 0.00 C ATOM 469 CG LYS A 30 11.700 5.197 -3.243 1.00 0.00 C ATOM 470 CD LYS A 30 10.374 4.432 -3.230 1.00 0.00 C ATOM 471 CE LYS A 30 9.924 4.175 -4.675 1.00 0.00 C ATOM 472 NZ LYS A 30 9.333 5.406 -5.230 1.00 0.00 N ATOM 0 H LYS A 30 11.521 3.587 -0.469 1.00 0.00 H new ATOM 0 HA LYS A 30 12.260 2.649 -3.008 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.693 5.107 -1.322 1.00 0.00 H new ATOM 0 HB3 LYS A 30 13.771 4.896 -2.688 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.507 6.235 -2.971 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.090 5.202 -4.261 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.491 3.487 -2.700 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.615 5.005 -2.697 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.773 3.861 -5.282 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.196 3.365 -4.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.028 5.234 -6.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.513 5.687 -4.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.041 6.167 -5.217 1.00 0.00 H new ATOM 486 N GLN A 31 14.580 2.419 -0.754 1.00 0.00 N ATOM 487 CA GLN A 31 15.945 1.970 -0.478 1.00 0.00 C ATOM 488 C GLN A 31 15.999 0.486 -0.203 1.00 0.00 C ATOM 489 O GLN A 31 16.738 0.018 0.678 1.00 0.00 O ATOM 490 CB GLN A 31 16.487 2.771 0.727 1.00 0.00 C ATOM 491 CG GLN A 31 17.965 3.272 0.620 1.00 0.00 C ATOM 492 CD GLN A 31 18.739 3.597 1.904 1.00 0.00 C ATOM 493 OE1 GLN A 31 18.394 3.139 2.981 1.00 0.00 O ATOM 494 NE2 GLN A 31 19.773 4.398 1.859 1.00 0.00 N ATOM 0 H GLN A 31 14.046 2.663 0.080 1.00 0.00 H new ATOM 0 HA GLN A 31 16.565 2.149 -1.356 1.00 0.00 H new ATOM 0 HB2 GLN A 31 15.843 3.637 0.879 1.00 0.00 H new ATOM 0 HB3 GLN A 31 16.401 2.149 1.618 1.00 0.00 H new ATOM 0 HG2 GLN A 31 18.530 2.513 0.079 1.00 0.00 H new ATOM 0 HG3 GLN A 31 17.963 4.170 0.002 1.00 0.00 H new ATOM 0 HE21 GLN A 31 20.076 4.790 0.967 1.00 0.00 H new ATOM 0 HE22 GLN A 31 20.276 4.630 2.715 1.00 0.00 H new ATOM 503 N SER A 32 15.245 -0.288 -0.960 1.00 0.00 N ATOM 504 CA SER A 32 15.179 -1.734 -0.767 1.00 0.00 C ATOM 505 C SER A 32 14.393 -2.397 -1.873 1.00 0.00 C ATOM 506 O SER A 32 13.543 -3.268 -1.638 1.00 0.00 O ATOM 507 CB SER A 32 14.597 -2.077 0.627 1.00 0.00 C ATOM 508 OG SER A 32 14.869 -3.424 1.028 1.00 0.00 O ATOM 0 H SER A 32 14.663 0.059 -1.722 1.00 0.00 H new ATOM 0 HA SER A 32 16.195 -2.128 -0.809 1.00 0.00 H new ATOM 0 HB2 SER A 32 15.012 -1.392 1.367 1.00 0.00 H new ATOM 0 HB3 SER A 32 13.519 -1.918 0.614 1.00 0.00 H new ATOM 0 HG SER A 32 14.572 -4.040 0.326 1.00 0.00 H new