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 -12.549 3.291 -0.858 1.00 22.14 N ATOM 316 CA TYR A 26 -11.931 1.983 -0.719 1.00 35.11 C ATOM 317 C TYR A 26 -10.464 2.110 -0.305 1.00 10.32 C ATOM 318 O TYR A 26 -9.990 1.365 0.551 1.00 1.02 O ATOM 319 CB TYR A 26 -12.004 1.333 -2.102 1.00 51.42 C ATOM 320 CG TYR A 26 -10.638 1.079 -2.743 1.00 31.14 C ATOM 321 CD1 TYR A 26 -9.738 0.228 -2.134 1.00 33.12 C ATOM 322 CD2 TYR A 26 -10.306 1.701 -3.929 1.00 64.52 C ATOM 323 CE1 TYR A 26 -8.453 -0.012 -2.737 1.00 3.35 C ATOM 324 CE2 TYR A 26 -9.020 1.461 -4.532 1.00 21.00 C ATOM 325 CZ TYR A 26 -8.157 0.617 -3.906 1.00 21.22 C ATOM 326 OH TYR A 26 -6.943 0.391 -4.475 1.00 63.51 O ATOM 0 HA TYR A 26 -12.441 1.397 0.046 1.00 35.11 H new ATOM 0 HB2 TYR A 26 -12.537 0.386 -2.019 1.00 51.42 H new ATOM 0 HB3 TYR A 26 -12.590 1.972 -2.762 1.00 51.42 H new ATOM 0 HD1 TYR A 26 -9.998 -0.258 -1.205 1.00 33.12 H new ATOM 0 HD2 TYR A 26 -11.010 2.368 -4.405 1.00 64.52 H new ATOM 0 HE1 TYR A 26 -7.740 -0.677 -2.272 1.00 3.35 H new ATOM 0 HE2 TYR A 26 -8.747 1.941 -5.460 1.00 21.00 H new ATOM 0 HH TYR A 26 -6.870 0.905 -5.306 1.00 63.51 H new ATOM 336 N ALA A 27 -9.786 3.060 -0.932 1.00 2.23 N ATOM 337 CA ALA A 27 -8.382 3.295 -0.639 1.00 60.10 C ATOM 338 C ALA A 27 -8.245 3.824 0.790 1.00 21.31 C ATOM 339 O ALA A 27 -7.140 3.893 1.327 1.00 33.50 O ATOM 340 CB ALA A 27 -7.798 4.257 -1.675 1.00 53.24 C ATOM 0 H ALA A 27 -10.183 3.676 -1.642 1.00 2.23 H new ATOM 0 HA ALA A 27 -7.816 2.365 -0.702 1.00 60.10 H new ATOM 0 HB1 ALA A 27 -6.745 4.433 -1.455 1.00 53.24 H new ATOM 0 HB2 ALA A 27 -7.893 3.822 -2.670 1.00 53.24 H new ATOM 0 HB3 ALA A 27 -8.339 5.202 -1.639 1.00 53.24 H new ATOM 346 N LYS A 28 -9.383 4.184 1.365 1.00 23.25 N ATOM 347 CA LYS A 28 -9.403 4.704 2.722 1.00 55.31 C ATOM 348 C LYS A 28 -9.340 3.539 3.712 1.00 53.33 C ATOM 349 O LYS A 28 -8.349 3.376 4.421 1.00 64.42 O ATOM 350 CB LYS A 28 -10.612 5.620 2.926 1.00 33.20 C ATOM 351 CG LYS A 28 -11.040 5.644 4.395 1.00 71.22 C ATOM 352 CD LYS A 28 -12.169 6.651 4.621 1.00 51.43 C ATOM 353 CE LYS A 28 -12.248 7.066 6.091 1.00 2.03 C ATOM 354 NZ LYS A 28 -11.935 8.505 6.241 1.00 34.15 N ATOM 0 H LYS A 28 -10.297 4.126 0.917 1.00 23.25 H new ATOM 0 HA LYS A 28 -8.526 5.325 2.905 1.00 55.31 H new ATOM 0 HB2 LYS A 28 -10.367 6.630 2.598 1.00 33.20 H new ATOM 0 HB3 LYS A 28 -11.441 5.277 2.307 1.00 33.20 H new ATOM 0 HG2 LYS A 28 -11.369 4.650 4.698 1.00 71.22 H new ATOM 0 HG3 LYS A 28 -10.187 5.902 5.022 1.00 71.22 H new ATOM 0 HD2 LYS A 28 -12.006 7.531 3.999 1.00 51.43 H new ATOM 0 HD3 LYS A 28 -13.118 6.214 4.311 1.00 51.43 H new ATOM 0 HE2 LYS A 28 -13.246 6.862 6.479 1.00 2.03 H new ATOM 0 HE3 LYS A 28 -11.549 6.472 6.681 1.00 2.03 H new ATOM 0 HZ1 LYS A 28 -11.993 8.770 7.245 1.00 34.15 H new ATOM 0 HZ2 LYS A 28 -10.974 8.690 5.889 1.00 34.15 H new ATOM 0 HZ3 LYS A 28 -12.618 9.068 5.694 1.00 34.15 H new ATOM 367 N ARG A 29 -10.411 2.760 3.728 1.00 35.20 N ATOM 368 CA ARG A 29 -10.490 1.615 4.619 1.00 32.31 C ATOM 369 C ARG A 29 -9.240 0.744 4.476 1.00 75.31 C ATOM 370 O ARG A 29 -8.687 0.278 5.471 1.00 43.13 O ATOM 371 CB ARG A 29 -11.730 0.769 4.321 1.00 62.02 C ATOM 372 CG ARG A 29 -12.951 1.656 4.070 1.00 71.24 C ATOM 373 CD ARG A 29 -14.248 0.894 4.348 1.00 75.14 C ATOM 374 NE ARG A 29 -15.398 1.826 4.326 1.00 44.31 N ATOM 375 CZ ARG A 29 -16.689 1.436 4.362 1.00 15.31 C ATOM 376 NH1 ARG A 29 -17.008 0.126 4.422 1.00 32.23 N ATOM 377 NH2 ARG A 29 -17.636 2.356 4.338 1.00 75.43 N ATOM 0 H ARG A 29 -11.232 2.899 3.138 1.00 35.20 H new ATOM 0 HA ARG A 29 -10.559 1.993 5.639 1.00 32.31 H new ATOM 0 HB2 ARG A 29 -11.546 0.142 3.449 1.00 62.02 H new ATOM 0 HB3 ARG A 29 -11.928 0.100 5.158 1.00 62.02 H new ATOM 0 HG2 ARG A 29 -12.900 2.539 4.707 1.00 71.24 H new ATOM 0 HG3 ARG A 29 -12.945 2.006 3.038 1.00 71.24 H new ATOM 0 HD2 ARG A 29 -14.388 0.113 3.600 1.00 75.14 H new ATOM 0 HD3 ARG A 29 -14.188 0.400 5.318 1.00 75.14 H new ATOM 0 HE ARG A 29 -15.202 2.826 4.281 1.00 44.31 H new ATOM 0 HH11 ARG A 29 -16.270 -0.578 4.440 1.00 32.23 H new ATOM 0 HH12 ARG A 29 -17.987 -0.160 4.449 1.00 32.23 H new ATOM 0 HH21 ARG A 29 -17.386 3.344 4.293 1.00 75.43 H new ATOM 0 HH22 ARG A 29 -18.617 2.079 4.365 1.00 75.43 H new ATOM 390 N ILE A 30 -8.833 0.550 3.230 1.00 22.23 N ATOM 391 CA ILE A 30 -7.659 -0.257 2.944 1.00 23.01 C ATOM 392 C ILE A 30 -6.604 -0.016 4.026 1.00 61.51 C ATOM 393 O ILE A 30 -5.862 -0.928 4.388 1.00 31.33 O ATOM 394 CB ILE A 30 -7.156 0.013 1.524 1.00 32.24 C ATOM 395 CG1 ILE A 30 -8.146 -0.514 0.483 1.00 10.31 C ATOM 396 CG2 ILE A 30 -5.752 -0.560 1.322 1.00 71.14 C ATOM 397 CD1 ILE A 30 -7.635 -1.807 -0.154 1.00 60.41 C ATOM 0 H ILE A 30 -9.295 0.938 2.407 1.00 22.23 H new ATOM 0 HA ILE A 30 -7.910 -1.317 2.973 1.00 23.01 H new ATOM 0 HB ILE A 30 -7.086 1.092 1.385 1.00 32.24 H new ATOM 0 HG12 ILE A 30 -9.113 -0.694 0.953 1.00 10.31 H new ATOM 0 HG13 ILE A 30 -8.302 0.239 -0.289 1.00 10.31 H new ATOM 0 HG21 ILE A 30 -5.418 -0.355 0.305 1.00 71.14 H new ATOM 0 HG22 ILE A 30 -5.065 -0.097 2.030 1.00 71.14 H new ATOM 0 HG23 ILE A 30 -5.771 -1.637 1.487 1.00 71.14 H new ATOM 0 HD11 ILE A 30 -8.357 -2.160 -0.890 1.00 60.41 H new ATOM 0 HD12 ILE A 30 -6.680 -1.618 -0.644 1.00 60.41 H new ATOM 0 HD13 ILE A 30 -7.503 -2.565 0.618 1.00 60.41 H new ATOM 409 N ALA A 31 -6.571 1.216 4.511 1.00 23.24 N ATOM 410 CA ALA A 31 -5.619 1.588 5.545 1.00 70.25 C ATOM 411 C ALA A 31 -5.757 0.628 6.728 1.00 2.21 C ATOM 412 O ALA A 31 -4.786 -0.012 7.129 1.00 2.55 O ATOM 413 CB ALA A 31 -5.846 3.046 5.947 1.00 53.31 C ATOM 0 H ALA A 31 -7.188 1.970 4.208 1.00 23.24 H new ATOM 0 HA ALA A 31 -4.597 1.508 5.173 1.00 70.25 H new ATOM 0 HB1 ALA A 31 -5.132 3.325 6.722 1.00 53.31 H new ATOM 0 HB2 ALA A 31 -5.707 3.689 5.078 1.00 53.31 H new ATOM 0 HB3 ALA A 31 -6.860 3.165 6.328 1.00 53.31 H new ATOM 419 N GLU A 32 -6.971 0.558 7.254 1.00 41.12 N ATOM 420 CA GLU A 32 -7.248 -0.313 8.383 1.00 12.24 C ATOM 421 C GLU A 32 -6.799 -1.742 8.074 1.00 32.44 C ATOM 422 O GLU A 32 -6.100 -2.364 8.873 1.00 14.24 O ATOM 423 CB GLU A 32 -8.732 -0.272 8.756 1.00 64.44 C ATOM 424 CG GLU A 32 -9.516 -1.349 8.002 1.00 44.53 C ATOM 425 CD GLU A 32 -10.987 -1.349 8.420 1.00 33.13 C ATOM 426 OE1 GLU A 32 -11.384 -0.563 9.294 1.00 62.15 O ATOM 427 OE2 GLU A 32 -11.729 -2.205 7.803 1.00 55.44 O ATOM 0 H GLU A 32 -7.774 1.090 6.919 1.00 41.12 H new ATOM 0 HA GLU A 32 -6.681 0.047 9.242 1.00 12.24 H new ATOM 0 HB2 GLU A 32 -8.845 -0.419 9.830 1.00 64.44 H new ATOM 0 HB3 GLU A 32 -9.142 0.711 8.524 1.00 64.44 H new ATOM 0 HG2 GLU A 32 -9.439 -1.176 6.929 1.00 44.53 H new ATOM 0 HG3 GLU A 32 -9.078 -2.328 8.199 1.00 44.53 H new ATOM 435 N ALA A 33 -7.219 -2.222 6.913 1.00 30.51 N ATOM 436 CA ALA A 33 -6.869 -3.567 6.489 1.00 62.34 C ATOM 437 C ALA A 33 -5.358 -3.763 6.625 1.00 24.21 C ATOM 438 O ALA A 33 -4.906 -4.683 7.306 1.00 12.53 O ATOM 439 CB ALA A 33 -7.359 -3.795 5.057 1.00 34.03 C ATOM 0 H ALA A 33 -7.798 -1.704 6.253 1.00 30.51 H new ATOM 0 HA ALA A 33 -7.356 -4.308 7.123 1.00 62.34 H new ATOM 0 HB1 ALA A 33 -7.096 -4.804 4.739 1.00 34.03 H new ATOM 0 HB2 ALA A 33 -8.441 -3.673 5.019 1.00 34.03 H new ATOM 0 HB3 ALA A 33 -6.889 -3.071 4.392 1.00 34.03 H new ATOM 445 N MET A 34 -4.617 -2.884 5.966 1.00 12.13 N ATOM 446 CA MET A 34 -3.166 -2.949 6.006 1.00 51.45 C ATOM 447 C MET A 34 -2.646 -2.745 7.430 1.00 15.41 C ATOM 448 O MET A 34 -1.477 -3.001 7.711 1.00 62.43 O ATOM 449 CB MET A 34 -2.582 -1.871 5.090 1.00 60.23 C ATOM 450 CG MET A 34 -2.947 -2.137 3.628 1.00 61.52 C ATOM 451 SD MET A 34 -1.575 -1.710 2.569 1.00 72.04 S ATOM 452 CE MET A 34 -1.411 -3.229 1.646 1.00 70.12 C ATOM 0 H MET A 34 -4.994 -2.123 5.401 1.00 12.13 H new ATOM 0 HA MET A 34 -2.856 -3.937 5.665 1.00 51.45 H new ATOM 0 HB2 MET A 34 -2.956 -0.892 5.390 1.00 60.23 H new ATOM 0 HB3 MET A 34 -1.498 -1.845 5.199 1.00 60.23 H new ATOM 0 HG2 MET A 34 -3.207 -3.187 3.495 1.00 61.52 H new ATOM 0 HG3 MET A 34 -3.825 -1.554 3.352 1.00 61.52 H new ATOM 0 HE1 MET A 34 -0.592 -3.135 0.933 1.00 70.12 H new ATOM 0 HE2 MET A 34 -1.202 -4.050 2.331 1.00 70.12 H new ATOM 0 HE3 MET A 34 -2.338 -3.431 1.110 1.00 70.12 H new ATOM 462 N ALA A 35 -3.541 -2.285 8.292 1.00 14.40 N ATOM 463 CA ALA A 35 -3.188 -2.043 9.681 1.00 61.24 C ATOM 464 C ALA A 35 -3.726 -3.185 10.545 1.00 22.13 C ATOM 465 O ALA A 35 -4.645 -3.895 10.140 1.00 31.15 O ATOM 466 CB ALA A 35 -3.727 -0.679 10.115 1.00 13.01 C ATOM 0 H ALA A 35 -4.510 -2.073 8.055 1.00 14.40 H new ATOM 0 HA ALA A 35 -2.105 -2.019 9.803 1.00 61.24 H new ATOM 0 HB1 ALA A 35 -3.462 -0.498 11.157 1.00 13.01 H new ATOM 0 HB2 ALA A 35 -3.292 0.100 9.489 1.00 13.01 H new ATOM 0 HB3 ALA A 35 -4.812 -0.666 10.009 1.00 13.01 H new