USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 80 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 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 315 N TYR A 26 -7.312 6.200 0.610 1.00 14.32 N ATOM 316 CA TYR A 26 -7.009 6.567 1.983 1.00 3.30 C ATOM 317 C TYR A 26 -8.106 6.087 2.935 1.00 72.23 C ATOM 318 O TYR A 26 -7.816 5.549 4.002 1.00 4.21 O ATOM 319 CB TYR A 26 -6.960 8.096 2.010 1.00 55.31 C ATOM 320 CG TYR A 26 -8.045 8.738 2.877 1.00 34.10 C ATOM 321 CD1 TYR A 26 -8.081 8.490 4.234 1.00 24.23 C ATOM 322 CD2 TYR A 26 -8.989 9.565 2.302 1.00 30.22 C ATOM 323 CE1 TYR A 26 -9.102 9.094 5.050 1.00 22.45 C ATOM 324 CE2 TYR A 26 -10.010 10.169 3.118 1.00 32.33 C ATOM 325 CZ TYR A 26 -10.016 9.903 4.452 1.00 11.42 C ATOM 326 OH TYR A 26 -10.981 10.474 5.223 1.00 25.30 O ATOM 0 HA TYR A 26 -6.071 6.113 2.303 1.00 3.30 H new ATOM 0 HB2 TYR A 26 -5.983 8.412 2.376 1.00 55.31 H new ATOM 0 HB3 TYR A 26 -7.055 8.470 0.991 1.00 55.31 H new ATOM 0 HD1 TYR A 26 -7.343 7.843 4.684 1.00 24.23 H new ATOM 0 HD2 TYR A 26 -8.962 9.759 1.240 1.00 30.22 H new ATOM 0 HE1 TYR A 26 -9.141 8.908 6.113 1.00 22.45 H new ATOM 0 HE2 TYR A 26 -10.754 10.818 2.681 1.00 32.33 H new ATOM 0 HH TYR A 26 -11.563 11.027 4.662 1.00 25.30 H new ATOM 336 N ALA A 27 -9.345 6.298 2.513 1.00 25.24 N ATOM 337 CA ALA A 27 -10.487 5.893 3.315 1.00 61.11 C ATOM 338 C ALA A 27 -10.518 4.367 3.416 1.00 21.43 C ATOM 339 O ALA A 27 -11.268 3.809 4.216 1.00 52.22 O ATOM 340 CB ALA A 27 -11.768 6.463 2.702 1.00 30.35 C ATOM 0 H ALA A 27 -9.582 6.744 1.627 1.00 25.24 H new ATOM 0 HA ALA A 27 -10.405 6.289 4.327 1.00 61.11 H new ATOM 0 HB1 ALA A 27 -12.625 6.160 3.303 1.00 30.35 H new ATOM 0 HB2 ALA A 27 -11.708 7.551 2.679 1.00 30.35 H new ATOM 0 HB3 ALA A 27 -11.885 6.085 1.686 1.00 30.35 H new ATOM 346 N LYS A 28 -9.694 3.734 2.594 1.00 25.04 N ATOM 347 CA LYS A 28 -9.617 2.283 2.581 1.00 31.05 C ATOM 348 C LYS A 28 -8.719 1.814 3.728 1.00 64.34 C ATOM 349 O LYS A 28 -9.189 1.176 4.669 1.00 42.15 O ATOM 350 CB LYS A 28 -9.172 1.782 1.206 1.00 5.11 C ATOM 351 CG LYS A 28 -8.434 0.447 1.322 1.00 62.35 C ATOM 352 CD LYS A 28 -9.340 -0.630 1.922 1.00 61.22 C ATOM 353 CE LYS A 28 -8.518 -1.816 2.432 1.00 75.14 C ATOM 354 NZ LYS A 28 -9.269 -3.080 2.257 1.00 12.43 N ATOM 0 H LYS A 28 -9.074 4.200 1.932 1.00 25.04 H new ATOM 0 HA LYS A 28 -10.602 1.848 2.749 1.00 31.05 H new ATOM 0 HB2 LYS A 28 -10.041 1.666 0.558 1.00 5.11 H new ATOM 0 HB3 LYS A 28 -8.522 2.522 0.738 1.00 5.11 H new ATOM 0 HG2 LYS A 28 -8.090 0.131 0.337 1.00 62.35 H new ATOM 0 HG3 LYS A 28 -7.548 0.570 1.945 1.00 62.35 H new ATOM 0 HD2 LYS A 28 -9.921 -0.207 2.741 1.00 61.22 H new ATOM 0 HD3 LYS A 28 -10.051 -0.972 1.170 1.00 61.22 H new ATOM 0 HE2 LYS A 28 -7.573 -1.870 1.892 1.00 75.14 H new ATOM 0 HE3 LYS A 28 -8.276 -1.673 3.485 1.00 75.14 H new ATOM 0 HZ1 LYS A 28 -8.697 -3.875 2.608 1.00 12.43 H new ATOM 0 HZ2 LYS A 28 -10.160 -3.031 2.792 1.00 12.43 H new ATOM 0 HZ3 LYS A 28 -9.478 -3.223 1.248 1.00 12.43 H new ATOM 367 N ARG A 29 -7.442 2.147 3.611 1.00 42.53 N ATOM 368 CA ARG A 29 -6.473 1.768 4.625 1.00 13.24 C ATOM 369 C ARG A 29 -6.965 2.188 6.012 1.00 50.20 C ATOM 370 O ARG A 29 -6.842 1.431 6.974 1.00 50.33 O ATOM 371 CB ARG A 29 -5.113 2.415 4.357 1.00 63.41 C ATOM 372 CG ARG A 29 -4.754 2.341 2.871 1.00 14.13 C ATOM 373 CD ARG A 29 -3.242 2.448 2.666 1.00 1.41 C ATOM 374 NE ARG A 29 -2.948 3.338 1.520 1.00 15.04 N ATOM 375 CZ ARG A 29 -2.988 4.686 1.580 1.00 45.24 C ATOM 376 NH1 ARG A 29 -3.309 5.312 2.732 1.00 43.44 N ATOM 377 NH2 ARG A 29 -2.707 5.383 0.494 1.00 31.10 N ATOM 0 H ARG A 29 -7.056 2.676 2.829 1.00 42.53 H new ATOM 0 HA ARG A 29 -6.361 0.684 4.588 1.00 13.24 H new ATOM 0 HB2 ARG A 29 -5.132 3.456 4.679 1.00 63.41 H new ATOM 0 HB3 ARG A 29 -4.345 1.913 4.946 1.00 63.41 H new ATOM 0 HG2 ARG A 29 -5.116 1.402 2.452 1.00 14.13 H new ATOM 0 HG3 ARG A 29 -5.255 3.145 2.332 1.00 14.13 H new ATOM 0 HD2 ARG A 29 -2.771 2.836 3.569 1.00 1.41 H new ATOM 0 HD3 ARG A 29 -2.820 1.459 2.487 1.00 1.41 H new ATOM 0 HE ARG A 29 -2.700 2.906 0.630 1.00 15.04 H new ATOM 0 HH11 ARG A 29 -3.524 4.766 3.566 1.00 43.44 H new ATOM 0 HH12 ARG A 29 -3.337 6.331 2.768 1.00 43.44 H new ATOM 0 HH21 ARG A 29 -2.465 4.902 -0.372 1.00 31.10 H new ATOM 0 HH22 ARG A 29 -2.732 6.402 0.521 1.00 31.10 H new ATOM 390 N ILE A 30 -7.512 3.394 6.071 1.00 63.42 N ATOM 391 CA ILE A 30 -8.023 3.923 7.324 1.00 44.32 C ATOM 392 C ILE A 30 -8.686 2.795 8.117 1.00 41.44 C ATOM 393 O ILE A 30 -8.260 2.478 9.226 1.00 14.33 O ATOM 394 CB ILE A 30 -8.944 5.117 7.065 1.00 42.22 C ATOM 395 CG1 ILE A 30 -8.156 6.308 6.514 1.00 74.22 C ATOM 396 CG2 ILE A 30 -9.732 5.484 8.324 1.00 53.55 C ATOM 397 CD1 ILE A 30 -7.981 7.390 7.581 1.00 53.32 C ATOM 0 H ILE A 30 -7.612 4.019 5.271 1.00 63.42 H new ATOM 0 HA ILE A 30 -7.207 4.306 7.937 1.00 44.32 H new ATOM 0 HB ILE A 30 -9.669 4.831 6.303 1.00 42.22 H new ATOM 0 HG12 ILE A 30 -7.179 5.973 6.167 1.00 74.22 H new ATOM 0 HG13 ILE A 30 -8.675 6.724 5.651 1.00 74.22 H new ATOM 0 HG21 ILE A 30 -10.379 6.336 8.113 1.00 53.55 H new ATOM 0 HG22 ILE A 30 -10.340 4.634 8.633 1.00 53.55 H new ATOM 0 HG23 ILE A 30 -9.039 5.744 9.124 1.00 53.55 H new ATOM 0 HD11 ILE A 30 -7.418 8.225 7.164 1.00 53.32 H new ATOM 0 HD12 ILE A 30 -8.960 7.740 7.908 1.00 53.32 H new ATOM 0 HD13 ILE A 30 -7.440 6.977 8.433 1.00 53.32 H new ATOM 409 N ALA A 31 -9.717 2.220 7.516 1.00 15.40 N ATOM 410 CA ALA A 31 -10.444 1.134 8.152 1.00 2.52 C ATOM 411 C ALA A 31 -9.451 0.202 8.849 1.00 0.12 C ATOM 412 O ALA A 31 -9.651 -0.172 10.004 1.00 62.02 O ATOM 413 CB ALA A 31 -11.292 0.407 7.108 1.00 74.24 C ATOM 0 H ALA A 31 -10.066 2.486 6.595 1.00 15.40 H new ATOM 0 HA ALA A 31 -11.124 1.520 8.912 1.00 2.52 H new ATOM 0 HB1 ALA A 31 -11.837 -0.407 7.585 1.00 74.24 H new ATOM 0 HB2 ALA A 31 -12.000 1.106 6.663 1.00 74.24 H new ATOM 0 HB3 ALA A 31 -10.644 0.003 6.330 1.00 74.24 H new ATOM 419 N GLU A 32 -8.402 -0.146 8.118 1.00 33.33 N ATOM 420 CA GLU A 32 -7.378 -1.028 8.652 1.00 42.11 C ATOM 421 C GLU A 32 -6.650 -0.352 9.816 1.00 61.51 C ATOM 422 O GLU A 32 -6.536 -0.926 10.898 1.00 13.11 O ATOM 423 CB GLU A 32 -6.393 -1.448 7.559 1.00 22.33 C ATOM 424 CG GLU A 32 -7.108 -2.206 6.439 1.00 64.32 C ATOM 425 CD GLU A 32 -6.395 -3.524 6.127 1.00 50.11 C ATOM 426 OE1 GLU A 32 -5.222 -3.696 6.491 1.00 52.41 O ATOM 427 OE2 GLU A 32 -7.104 -4.388 5.483 1.00 61.02 O ATOM 0 H GLU A 32 -8.239 0.167 7.161 1.00 33.33 H new ATOM 0 HA GLU A 32 -7.861 -1.930 9.026 1.00 42.11 H new ATOM 0 HB2 GLU A 32 -5.901 -0.566 7.149 1.00 22.33 H new ATOM 0 HB3 GLU A 32 -5.614 -2.077 7.989 1.00 22.33 H new ATOM 0 HG2 GLU A 32 -8.139 -2.406 6.731 1.00 64.32 H new ATOM 0 HG3 GLU A 32 -7.145 -1.587 5.542 1.00 64.32 H new ATOM 435 N ALA A 33 -6.176 0.857 9.554 1.00 63.42 N ATOM 436 CA ALA A 33 -5.462 1.616 10.566 1.00 1.21 C ATOM 437 C ALA A 33 -6.145 1.419 11.921 1.00 4.11 C ATOM 438 O ALA A 33 -5.506 1.006 12.888 1.00 60.12 O ATOM 439 CB ALA A 33 -5.401 3.088 10.152 1.00 35.12 C ATOM 0 H ALA A 33 -6.273 1.330 8.655 1.00 63.42 H new ATOM 0 HA ALA A 33 -4.436 1.261 10.659 1.00 1.21 H new ATOM 0 HB1 ALA A 33 -4.865 3.658 10.911 1.00 35.12 H new ATOM 0 HB2 ALA A 33 -4.881 3.176 9.198 1.00 35.12 H new ATOM 0 HB3 ALA A 33 -6.413 3.480 10.051 1.00 35.12 H new ATOM 445 N MET A 34 -7.434 1.724 11.948 1.00 4.12 N ATOM 446 CA MET A 34 -8.210 1.586 13.169 1.00 61.33 C ATOM 447 C MET A 34 -8.678 0.142 13.360 1.00 24.43 C ATOM 448 O MET A 34 -9.015 -0.263 14.472 1.00 61.22 O ATOM 449 CB MET A 34 -9.426 2.512 13.108 1.00 2.54 C ATOM 450 CG MET A 34 -9.026 3.911 12.635 1.00 41.34 C ATOM 451 SD MET A 34 -7.802 4.602 13.735 1.00 65.32 S ATOM 452 CE MET A 34 -7.441 6.126 12.879 1.00 4.24 C ATOM 0 H MET A 34 -7.961 2.066 11.144 1.00 4.12 H new ATOM 0 HA MET A 34 -7.576 1.858 14.013 1.00 61.33 H new ATOM 0 HB2 MET A 34 -10.172 2.095 12.431 1.00 2.54 H new ATOM 0 HB3 MET A 34 -9.889 2.576 14.093 1.00 2.54 H new ATOM 0 HG2 MET A 34 -8.629 3.861 11.621 1.00 41.34 H new ATOM 0 HG3 MET A 34 -9.903 4.557 12.602 1.00 41.34 H new ATOM 0 HE1 MET A 34 -6.689 6.686 13.434 1.00 4.24 H new ATOM 0 HE2 MET A 34 -7.064 5.902 11.881 1.00 4.24 H new ATOM 0 HE3 MET A 34 -8.350 6.722 12.798 1.00 4.24 H new ATOM 462 N ALA A 35 -8.683 -0.596 12.260 1.00 63.03 N ATOM 463 CA ALA A 35 -9.103 -1.986 12.293 1.00 74.54 C ATOM 464 C ALA A 35 -10.320 -2.125 13.210 1.00 71.12 C ATOM 465 O ALA A 35 -10.434 -3.099 13.953 1.00 51.32 O ATOM 466 CB ALA A 35 -7.933 -2.864 12.740 1.00 4.35 C ATOM 0 H ALA A 35 -8.403 -0.257 11.340 1.00 63.03 H new ATOM 0 HA ALA A 35 -9.399 -2.320 11.299 1.00 74.54 H new ATOM 0 HB1 ALA A 35 -8.249 -3.907 12.764 1.00 4.35 H new ATOM 0 HB2 ALA A 35 -7.106 -2.752 12.039 1.00 4.35 H new ATOM 0 HB3 ALA A 35 -7.609 -2.560 13.735 1.00 4.35 H new