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= -0.358 X(o=-0.36,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 323 N ALA A 22 2.288 3.681 2.056 1.00 0.00 N ATOM 324 CA ALA A 22 3.303 3.346 1.060 1.00 0.00 C ATOM 325 C ALA A 22 4.363 4.419 0.951 1.00 0.00 C ATOM 326 O ALA A 22 5.522 4.147 0.596 1.00 0.00 O ATOM 327 CB ALA A 22 2.578 3.096 -0.274 1.00 0.00 C ATOM 0 HA ALA A 22 3.842 2.447 1.358 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.308 2.843 -1.043 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.874 2.272 -0.157 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.038 3.996 -0.569 1.00 0.00 H new ATOM 333 N ARG A 23 3.993 5.657 1.218 1.00 0.00 N ATOM 334 CA ARG A 23 4.881 6.796 0.996 1.00 0.00 C ATOM 335 C ARG A 23 6.021 6.805 1.988 1.00 0.00 C ATOM 336 O ARG A 23 7.205 6.806 1.619 1.00 0.00 O ATOM 337 CB ARG A 23 4.044 8.103 1.080 1.00 0.00 C ATOM 338 CG ARG A 23 3.747 8.777 -0.286 1.00 0.00 C ATOM 339 CD ARG A 23 2.271 8.674 -0.696 1.00 0.00 C ATOM 340 NE ARG A 23 1.904 9.921 -1.415 1.00 0.00 N ATOM 341 CZ ARG A 23 1.248 10.950 -0.889 1.00 0.00 C ATOM 342 NH1 ARG A 23 0.839 11.010 0.343 1.00 0.00 N ATOM 343 NH2 ARG A 23 1.004 11.956 -1.656 1.00 0.00 N ATOM 0 H ARG A 23 3.077 5.907 1.592 1.00 0.00 H new ATOM 0 HA ARG A 23 5.331 6.719 0.006 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.097 7.880 1.572 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.572 8.816 1.713 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.032 9.828 -0.236 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.365 8.315 -1.055 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.113 7.805 -1.335 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.640 8.542 0.183 1.00 0.00 H new ATOM 0 HE ARG A 23 2.179 9.993 -2.395 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.017 10.232 0.978 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.340 11.836 0.675 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.312 11.943 -2.628 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.503 12.766 -1.291 1.00 0.00 H new ATOM 357 N GLU A 24 5.691 6.839 3.265 1.00 0.00 N ATOM 358 CA GLU A 24 6.690 6.932 4.326 1.00 0.00 C ATOM 359 C GLU A 24 7.563 5.698 4.355 1.00 0.00 C ATOM 360 O GLU A 24 8.777 5.751 4.590 1.00 0.00 O ATOM 361 CB GLU A 24 5.953 7.130 5.680 1.00 0.00 C ATOM 362 CG GLU A 24 4.826 8.215 5.721 1.00 0.00 C ATOM 363 CD GLU A 24 3.697 8.057 6.742 1.00 0.00 C ATOM 364 OE1 GLU A 24 4.043 8.435 8.004 1.00 0.00 O ATOM 365 OE2 GLU A 24 2.588 7.630 6.449 1.00 0.00 O ATOM 0 H GLU A 24 4.729 6.803 3.601 1.00 0.00 H new ATOM 0 HA GLU A 24 7.346 7.782 4.141 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.515 6.175 5.971 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.696 7.384 6.436 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.301 9.180 5.899 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.373 8.260 4.731 1.00 0.00 H new ATOM 372 N LEU A 25 6.945 4.551 4.140 1.00 0.00 N ATOM 373 CA LEU A 25 7.617 3.259 4.251 1.00 0.00 C ATOM 374 C LEU A 25 8.537 3.015 3.077 1.00 0.00 C ATOM 375 O LEU A 25 9.464 2.194 3.139 1.00 0.00 O ATOM 376 CB LEU A 25 6.571 2.114 4.395 1.00 0.00 C ATOM 377 CG LEU A 25 6.619 0.922 3.398 1.00 0.00 C ATOM 378 CD1 LEU A 25 6.184 -0.370 4.105 1.00 0.00 C ATOM 379 CD2 LEU A 25 5.744 1.154 2.155 1.00 0.00 C ATOM 0 H LEU A 25 5.960 4.484 3.883 1.00 0.00 H new ATOM 0 HA LEU A 25 8.235 3.273 5.149 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.666 1.706 5.401 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.580 2.562 4.325 1.00 0.00 H new ATOM 0 HG LEU A 25 7.650 0.833 3.056 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.220 -1.200 3.400 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.856 -0.572 4.939 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.166 -0.255 4.479 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.815 0.291 1.494 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.707 1.292 2.461 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.089 2.044 1.628 1.00 0.00 H new ATOM 391 N ILE A 26 8.285 3.695 1.974 1.00 0.00 N ATOM 392 CA ILE A 26 9.189 3.681 0.827 1.00 0.00 C ATOM 393 C ILE A 26 10.537 4.256 1.192 1.00 0.00 C ATOM 394 O ILE A 26 11.582 3.860 0.656 1.00 0.00 O ATOM 395 CB ILE A 26 8.551 4.419 -0.420 1.00 0.00 C ATOM 396 CG1 ILE A 26 7.924 3.468 -1.490 1.00 0.00 C ATOM 397 CG2 ILE A 26 9.559 5.366 -1.144 1.00 0.00 C ATOM 398 CD1 ILE A 26 6.693 4.017 -2.239 1.00 0.00 C ATOM 0 H ILE A 26 7.454 4.271 1.843 1.00 0.00 H new ATOM 0 HA ILE A 26 9.346 2.642 0.537 1.00 0.00 H new ATOM 0 HB ILE A 26 7.746 5.001 0.029 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.692 3.222 -2.224 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.641 2.537 -0.999 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.066 5.844 -1.990 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.906 6.129 -0.447 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.411 4.787 -1.501 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.342 3.274 -2.956 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.899 4.235 -1.524 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.966 4.930 -2.767 1.00 0.00 H new ATOM 410 N SER A 27 10.539 5.221 2.093 1.00 0.00 N ATOM 411 CA SER A 27 11.780 5.749 2.654 1.00 0.00 C ATOM 412 C SER A 27 12.450 4.716 3.532 1.00 0.00 C ATOM 413 O SER A 27 13.677 4.555 3.539 1.00 0.00 O ATOM 414 CB SER A 27 11.526 7.071 3.418 1.00 0.00 C ATOM 415 OG SER A 27 12.260 7.156 4.645 1.00 0.00 O ATOM 0 H SER A 27 9.693 5.660 2.457 1.00 0.00 H new ATOM 0 HA SER A 27 12.459 5.976 1.832 1.00 0.00 H new ATOM 0 HB2 SER A 27 11.797 7.912 2.779 1.00 0.00 H new ATOM 0 HB3 SER A 27 10.461 7.163 3.631 1.00 0.00 H new ATOM 0 HG SER A 27 12.064 8.010 5.085 1.00 0.00 H new ATOM 421 N ARG A 28 11.644 3.979 4.273 1.00 0.00 N ATOM 422 CA ARG A 28 12.122 2.837 5.049 1.00 0.00 C ATOM 423 C ARG A 28 12.630 1.717 4.171 1.00 0.00 C ATOM 424 O ARG A 28 13.448 0.883 4.600 1.00 0.00 O ATOM 425 CB ARG A 28 10.966 2.344 5.967 1.00 0.00 C ATOM 426 CG ARG A 28 11.284 1.073 6.800 1.00 0.00 C ATOM 427 CD ARG A 28 10.027 0.254 7.122 1.00 0.00 C ATOM 428 NE ARG A 28 10.405 -0.833 8.061 1.00 0.00 N ATOM 429 CZ ARG A 28 11.210 -1.848 7.779 1.00 0.00 C ATOM 430 NH1 ARG A 28 11.787 -2.029 6.628 1.00 0.00 N ATOM 431 NH2 ARG A 28 11.429 -2.708 8.710 1.00 0.00 N ATOM 0 H ARG A 28 10.642 4.150 4.358 1.00 0.00 H new ATOM 0 HA ARG A 28 12.971 3.157 5.653 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.697 3.149 6.650 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.091 2.145 5.348 1.00 0.00 H new ATOM 0 HG2 ARG A 28 11.990 0.449 6.251 1.00 0.00 H new ATOM 0 HG3 ARG A 28 11.772 1.364 7.730 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.263 0.891 7.567 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.602 -0.164 6.209 1.00 0.00 H new ATOM 0 HE ARG A 28 10.012 -0.795 9.002 1.00 0.00 H new ATOM 0 HH11 ARG A 28 11.632 -1.365 5.870 1.00 0.00 H new ATOM 0 HH12 ARG A 28 12.395 -2.835 6.483 1.00 0.00 H new ATOM 0 HH21 ARG A 28 10.990 -2.594 9.623 1.00 0.00 H new ATOM 0 HH22 ARG A 28 12.042 -3.504 8.535 1.00 0.00 H new ATOM 445 N ILE A 29 12.186 1.668 2.930 1.00 0.00 N ATOM 446 CA ILE A 29 12.480 0.544 2.043 1.00 0.00 C ATOM 447 C ILE A 29 13.824 0.728 1.375 1.00 0.00 C ATOM 448 O ILE A 29 14.535 -0.233 1.053 1.00 0.00 O ATOM 449 CB ILE A 29 11.322 0.318 0.988 1.00 0.00 C ATOM 450 CG1 ILE A 29 10.170 -0.625 1.467 1.00 0.00 C ATOM 451 CG2 ILE A 29 11.847 -0.218 -0.380 1.00 0.00 C ATOM 452 CD1 ILE A 29 10.497 -1.553 2.655 1.00 0.00 C ATOM 0 H ILE A 29 11.615 2.398 2.504 1.00 0.00 H new ATOM 0 HA ILE A 29 12.533 -0.360 2.649 1.00 0.00 H new ATOM 0 HB ILE A 29 10.909 1.320 0.868 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.314 -0.008 1.740 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.861 -1.244 0.624 1.00 0.00 H new ATOM 0 HG21 ILE A 29 11.009 -0.354 -1.063 1.00 0.00 H new ATOM 0 HG22 ILE A 29 12.550 0.498 -0.806 1.00 0.00 H new ATOM 0 HG23 ILE A 29 12.350 -1.173 -0.228 1.00 0.00 H new ATOM 0 HD11 ILE A 29 9.623 -2.158 2.896 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.328 -2.206 2.388 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.772 -0.952 3.522 1.00 0.00 H new ATOM 464 N LYS A 30 14.197 1.978 1.165 1.00 0.00 N ATOM 465 CA LYS A 30 15.532 2.313 0.678 1.00 0.00 C ATOM 466 C LYS A 30 16.595 1.680 1.546 1.00 0.00 C ATOM 467 O LYS A 30 17.638 1.213 1.070 1.00 0.00 O ATOM 468 CB LYS A 30 15.699 3.857 0.636 1.00 0.00 C ATOM 469 CG LYS A 30 15.324 4.480 -0.732 1.00 0.00 C ATOM 470 CD LYS A 30 13.930 4.111 -1.246 1.00 0.00 C ATOM 471 CE LYS A 30 13.731 4.709 -2.645 1.00 0.00 C ATOM 472 NZ LYS A 30 13.159 6.062 -2.522 1.00 0.00 N ATOM 0 H LYS A 30 13.594 2.785 1.324 1.00 0.00 H new ATOM 0 HA LYS A 30 15.651 1.917 -0.331 1.00 0.00 H new ATOM 0 HB2 LYS A 30 15.078 4.303 1.413 1.00 0.00 H new ATOM 0 HB3 LYS A 30 16.733 4.110 0.871 1.00 0.00 H new ATOM 0 HG2 LYS A 30 15.391 5.565 -0.652 1.00 0.00 H new ATOM 0 HG3 LYS A 30 16.062 4.169 -1.471 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.818 3.027 -1.282 1.00 0.00 H new ATOM 0 HD3 LYS A 30 13.167 4.488 -0.565 1.00 0.00 H new ATOM 0 HE2 LYS A 30 14.683 4.751 -3.173 1.00 0.00 H new ATOM 0 HE3 LYS A 30 13.068 4.074 -3.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 13.023 6.469 -3.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.242 6.008 -2.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.807 6.665 -1.976 1.00 0.00 H new ATOM 486 N GLN A 31 16.358 1.680 2.845 1.00 0.00 N ATOM 487 CA GLN A 31 17.303 1.133 3.815 1.00 0.00 C ATOM 488 C GLN A 31 17.010 -0.318 4.117 1.00 0.00 C ATOM 489 O GLN A 31 16.988 -0.749 5.280 1.00 0.00 O ATOM 490 CB GLN A 31 17.230 1.986 5.102 1.00 0.00 C ATOM 491 CG GLN A 31 18.597 2.339 5.777 1.00 0.00 C ATOM 492 CD GLN A 31 18.616 2.768 7.249 1.00 0.00 C ATOM 493 OE1 GLN A 31 19.461 3.541 7.671 1.00 0.00 O ATOM 494 NE2 GLN A 31 17.699 2.324 8.071 1.00 0.00 N ATOM 0 H GLN A 31 15.507 2.058 3.262 1.00 0.00 H new ATOM 0 HA GLN A 31 18.309 1.172 3.398 1.00 0.00 H new ATOM 0 HB2 GLN A 31 16.714 2.917 4.867 1.00 0.00 H new ATOM 0 HB3 GLN A 31 16.616 1.456 5.830 1.00 0.00 H new ATOM 0 HG2 GLN A 31 19.245 1.468 5.681 1.00 0.00 H new ATOM 0 HG3 GLN A 31 19.053 3.141 5.196 1.00 0.00 H new ATOM 0 HE21 GLN A 31 16.984 1.677 7.737 1.00 0.00 H new ATOM 0 HE22 GLN A 31 17.699 2.625 9.046 1.00 0.00 H new ATOM 503 N SER A 32 16.792 -1.106 3.081 1.00 0.00 N ATOM 504 CA SER A 32 16.635 -2.551 3.226 1.00 0.00 C ATOM 505 C SER A 32 16.684 -3.239 1.882 1.00 0.00 C ATOM 506 O SER A 32 15.881 -4.129 1.573 1.00 0.00 O ATOM 507 CB SER A 32 15.331 -2.890 3.992 1.00 0.00 C ATOM 508 OG SER A 32 15.369 -4.181 4.610 1.00 0.00 O ATOM 0 H SER A 32 16.718 -0.771 2.120 1.00 0.00 H new ATOM 0 HA SER A 32 17.471 -2.927 3.816 1.00 0.00 H new ATOM 0 HB2 SER A 32 15.156 -2.132 4.756 1.00 0.00 H new ATOM 0 HB3 SER A 32 14.488 -2.847 3.302 1.00 0.00 H new ATOM 0 HG SER A 32 14.525 -4.344 5.080 1.00 0.00 H new