USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=2 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+ -115:sc= 0 (180deg=-0.332) USER MOD Single : A 34 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 315 N TYR A 26 -9.326 7.567 2.194 1.00 21.22 N ATOM 316 CA TYR A 26 -9.982 7.459 3.486 1.00 31.12 C ATOM 317 C TYR A 26 -10.401 6.015 3.770 1.00 63.24 C ATOM 318 O TYR A 26 -10.326 5.555 4.908 1.00 2.00 O ATOM 319 CB TYR A 26 -11.235 8.332 3.397 1.00 0.40 C ATOM 320 CG TYR A 26 -12.546 7.545 3.437 1.00 13.35 C ATOM 321 CD1 TYR A 26 -12.870 6.801 4.554 1.00 53.05 C ATOM 322 CD2 TYR A 26 -13.405 7.580 2.358 1.00 74.33 C ATOM 323 CE1 TYR A 26 -14.105 6.060 4.592 1.00 44.35 C ATOM 324 CE2 TYR A 26 -14.640 6.839 2.396 1.00 63.03 C ATOM 325 CZ TYR A 26 -14.928 6.116 3.511 1.00 73.23 C ATOM 326 OH TYR A 26 -16.094 5.416 3.547 1.00 51.24 O ATOM 0 HA TYR A 26 -9.310 7.772 4.285 1.00 31.12 H new ATOM 0 HB2 TYR A 26 -11.227 9.046 4.220 1.00 0.40 H new ATOM 0 HB3 TYR A 26 -11.198 8.910 2.473 1.00 0.40 H new ATOM 0 HD1 TYR A 26 -12.198 6.774 5.399 1.00 53.05 H new ATOM 0 HD2 TYR A 26 -13.152 8.163 1.485 1.00 74.33 H new ATOM 0 HE1 TYR A 26 -14.371 5.474 5.459 1.00 44.35 H new ATOM 0 HE2 TYR A 26 -15.321 6.857 1.558 1.00 63.03 H new ATOM 0 HH TYR A 26 -16.582 5.550 2.708 1.00 51.24 H new ATOM 336 N ALA A 27 -10.832 5.340 2.715 1.00 73.45 N ATOM 337 CA ALA A 27 -11.263 3.957 2.836 1.00 40.14 C ATOM 338 C ALA A 27 -10.034 3.048 2.901 1.00 2.40 C ATOM 339 O ALA A 27 -10.157 1.848 3.140 1.00 42.04 O ATOM 340 CB ALA A 27 -12.186 3.606 1.667 1.00 34.34 C ATOM 0 H ALA A 27 -10.892 5.725 1.772 1.00 73.45 H new ATOM 0 HA ALA A 27 -11.830 3.811 3.755 1.00 40.14 H new ATOM 0 HB1 ALA A 27 -12.509 2.569 1.757 1.00 34.34 H new ATOM 0 HB2 ALA A 27 -13.057 4.261 1.682 1.00 34.34 H new ATOM 0 HB3 ALA A 27 -11.649 3.738 0.727 1.00 34.34 H new ATOM 346 N LYS A 28 -8.876 3.656 2.685 1.00 74.21 N ATOM 347 CA LYS A 28 -7.626 2.917 2.716 1.00 22.52 C ATOM 348 C LYS A 28 -7.170 2.754 4.168 1.00 55.51 C ATOM 349 O LYS A 28 -6.691 1.690 4.557 1.00 52.53 O ATOM 350 CB LYS A 28 -6.585 3.586 1.816 1.00 31.23 C ATOM 351 CG LYS A 28 -5.190 3.511 2.441 1.00 34.41 C ATOM 352 CD LYS A 28 -4.164 4.250 1.581 1.00 3.20 C ATOM 353 CE LYS A 28 -3.176 5.027 2.453 1.00 4.13 C ATOM 354 NZ LYS A 28 -1.895 5.223 1.737 1.00 31.04 N ATOM 0 H LYS A 28 -8.778 4.652 2.488 1.00 74.21 H new ATOM 0 HA LYS A 28 -7.766 1.915 2.311 1.00 22.52 H new ATOM 0 HB2 LYS A 28 -6.577 3.100 0.840 1.00 31.23 H new ATOM 0 HB3 LYS A 28 -6.858 4.628 1.651 1.00 31.23 H new ATOM 0 HG2 LYS A 28 -5.212 3.945 3.441 1.00 34.41 H new ATOM 0 HG3 LYS A 28 -4.893 2.468 2.552 1.00 34.41 H new ATOM 0 HD2 LYS A 28 -3.623 3.536 0.960 1.00 3.20 H new ATOM 0 HD3 LYS A 28 -4.676 4.936 0.906 1.00 3.20 H new ATOM 0 HE2 LYS A 28 -3.601 5.994 2.721 1.00 4.13 H new ATOM 0 HE3 LYS A 28 -3.000 4.487 3.383 1.00 4.13 H new ATOM 0 HZ1 LYS A 28 -1.138 4.709 2.232 1.00 31.04 H new ATOM 0 HZ2 LYS A 28 -1.981 4.861 0.766 1.00 31.04 H new ATOM 0 HZ3 LYS A 28 -1.664 6.237 1.710 1.00 31.04 H new ATOM 367 N ARG A 29 -7.336 3.826 4.930 1.00 74.34 N ATOM 368 CA ARG A 29 -6.948 3.816 6.330 1.00 74.31 C ATOM 369 C ARG A 29 -8.031 3.143 7.176 1.00 15.50 C ATOM 370 O ARG A 29 -7.725 2.371 8.083 1.00 74.33 O ATOM 371 CB ARG A 29 -6.715 5.237 6.847 1.00 35.41 C ATOM 372 CG ARG A 29 -5.896 6.056 5.848 1.00 2.13 C ATOM 373 CD ARG A 29 -4.473 5.508 5.727 1.00 65.14 C ATOM 374 NE ARG A 29 -3.618 6.475 5.002 1.00 22.13 N ATOM 375 CZ ARG A 29 -2.297 6.303 4.785 1.00 24.21 C ATOM 376 NH1 ARG A 29 -1.666 5.197 5.236 1.00 55.14 N ATOM 377 NH2 ARG A 29 -1.630 7.232 4.126 1.00 70.13 N ATOM 0 H ARG A 29 -7.734 4.707 4.604 1.00 74.34 H new ATOM 0 HA ARG A 29 -6.017 3.255 6.412 1.00 74.31 H new ATOM 0 HB2 ARG A 29 -7.673 5.725 7.024 1.00 35.41 H new ATOM 0 HB3 ARG A 29 -6.195 5.199 7.804 1.00 35.41 H new ATOM 0 HG2 ARG A 29 -6.381 6.037 4.872 1.00 2.13 H new ATOM 0 HG3 ARG A 29 -5.863 7.098 6.167 1.00 2.13 H new ATOM 0 HD2 ARG A 29 -4.062 5.319 6.719 1.00 65.14 H new ATOM 0 HD3 ARG A 29 -4.485 4.554 5.200 1.00 65.14 H new ATOM 0 HE ARG A 29 -4.055 7.324 4.644 1.00 22.13 H new ATOM 0 HH11 ARG A 29 -2.188 4.484 5.745 1.00 55.14 H new ATOM 0 HH12 ARG A 29 -0.667 5.075 5.068 1.00 55.14 H new ATOM 0 HH21 ARG A 29 -2.113 8.065 3.789 1.00 70.13 H new ATOM 0 HH22 ARG A 29 -0.631 7.117 3.954 1.00 70.13 H new ATOM 390 N ILE A 30 -9.275 3.462 6.850 1.00 53.24 N ATOM 391 CA ILE A 30 -10.406 2.899 7.568 1.00 25.33 C ATOM 392 C ILE A 30 -10.105 1.440 7.920 1.00 2.53 C ATOM 393 O ILE A 30 -10.223 1.040 9.077 1.00 12.34 O ATOM 394 CB ILE A 30 -11.696 3.085 6.768 1.00 71.42 C ATOM 395 CG1 ILE A 30 -12.043 4.568 6.624 1.00 35.23 C ATOM 396 CG2 ILE A 30 -12.844 2.284 7.385 1.00 14.14 C ATOM 397 CD1 ILE A 30 -13.238 4.939 7.505 1.00 32.22 C ATOM 0 H ILE A 30 -9.525 4.104 6.098 1.00 53.24 H new ATOM 0 HA ILE A 30 -10.563 3.429 8.508 1.00 25.33 H new ATOM 0 HB ILE A 30 -11.535 2.694 5.764 1.00 71.42 H new ATOM 0 HG12 ILE A 30 -11.181 5.175 6.900 1.00 35.23 H new ATOM 0 HG13 ILE A 30 -12.271 4.792 5.582 1.00 35.23 H new ATOM 0 HG21 ILE A 30 -13.749 2.434 6.797 1.00 14.14 H new ATOM 0 HG22 ILE A 30 -12.587 1.225 7.391 1.00 14.14 H new ATOM 0 HG23 ILE A 30 -13.015 2.622 8.407 1.00 14.14 H new ATOM 0 HD11 ILE A 30 -13.464 5.998 7.384 1.00 32.22 H new ATOM 0 HD12 ILE A 30 -14.105 4.347 7.211 1.00 32.22 H new ATOM 0 HD13 ILE A 30 -12.998 4.736 8.549 1.00 32.22 H new ATOM 409 N ALA A 31 -9.722 0.686 6.901 1.00 45.01 N ATOM 410 CA ALA A 31 -9.403 -0.719 7.088 1.00 21.30 C ATOM 411 C ALA A 31 -8.450 -0.868 8.276 1.00 41.13 C ATOM 412 O ALA A 31 -8.713 -1.643 9.194 1.00 64.43 O ATOM 413 CB ALA A 31 -8.815 -1.286 5.794 1.00 31.33 C ATOM 0 H ALA A 31 -9.625 1.021 5.943 1.00 45.01 H new ATOM 0 HA ALA A 31 -10.304 -1.290 7.314 1.00 21.30 H new ATOM 0 HB1 ALA A 31 -8.576 -2.340 5.934 1.00 31.33 H new ATOM 0 HB2 ALA A 31 -9.542 -1.183 4.988 1.00 31.33 H new ATOM 0 HB3 ALA A 31 -7.908 -0.739 5.536 1.00 31.33 H new ATOM 419 N GLU A 32 -7.363 -0.112 8.219 1.00 31.35 N ATOM 420 CA GLU A 32 -6.370 -0.150 9.279 1.00 24.21 C ATOM 421 C GLU A 32 -7.049 -0.059 10.647 1.00 22.11 C ATOM 422 O GLU A 32 -6.857 -0.926 11.498 1.00 2.03 O ATOM 423 CB GLU A 32 -5.338 0.966 9.104 1.00 51.12 C ATOM 424 CG GLU A 32 -4.663 0.879 7.733 1.00 34.03 C ATOM 425 CD GLU A 32 -3.156 1.115 7.848 1.00 31.33 C ATOM 426 OE1 GLU A 32 -2.710 2.271 7.876 1.00 2.33 O ATOM 427 OE2 GLU A 32 -2.440 0.044 7.911 1.00 61.42 O ATOM 0 H GLU A 32 -7.148 0.530 7.456 1.00 31.35 H new ATOM 0 HA GLU A 32 -5.841 -1.101 9.220 1.00 24.21 H new ATOM 0 HB2 GLU A 32 -5.824 1.936 9.213 1.00 51.12 H new ATOM 0 HB3 GLU A 32 -4.585 0.896 9.889 1.00 51.12 H new ATOM 0 HG2 GLU A 32 -4.849 -0.101 7.294 1.00 34.03 H new ATOM 0 HG3 GLU A 32 -5.100 1.617 7.061 1.00 34.03 H new ATOM 435 N ALA A 33 -7.829 0.998 10.816 1.00 40.44 N ATOM 436 CA ALA A 33 -8.538 1.214 12.066 1.00 62.14 C ATOM 437 C ALA A 33 -9.373 -0.025 12.393 1.00 32.34 C ATOM 438 O ALA A 33 -9.347 -0.516 13.521 1.00 2.41 O ATOM 439 CB ALA A 33 -9.390 2.480 11.958 1.00 71.13 C ATOM 0 H ALA A 33 -7.986 1.715 10.108 1.00 40.44 H new ATOM 0 HA ALA A 33 -7.835 1.364 12.885 1.00 62.14 H new ATOM 0 HB1 ALA A 33 -9.922 2.642 12.896 1.00 71.13 H new ATOM 0 HB2 ALA A 33 -8.746 3.335 11.754 1.00 71.13 H new ATOM 0 HB3 ALA A 33 -10.110 2.366 11.148 1.00 71.13 H new ATOM 445 N MET A 34 -10.095 -0.496 11.387 1.00 31.01 N ATOM 446 CA MET A 34 -10.937 -1.669 11.554 1.00 1.42 C ATOM 447 C MET A 34 -10.096 -2.905 11.879 1.00 74.20 C ATOM 448 O MET A 34 -10.634 -3.942 12.264 1.00 73.20 O ATOM 449 CB MET A 34 -11.731 -1.914 10.270 1.00 73.01 C ATOM 450 CG MET A 34 -12.898 -0.931 10.151 1.00 61.24 C ATOM 451 SD MET A 34 -14.379 -1.798 9.658 1.00 24.15 S ATOM 452 CE MET A 34 -15.176 -0.526 8.692 1.00 24.41 C ATOM 0 H MET A 34 -10.114 -0.087 10.453 1.00 31.01 H new ATOM 0 HA MET A 34 -11.620 -1.489 12.384 1.00 1.42 H new ATOM 0 HB2 MET A 34 -11.074 -1.810 9.406 1.00 73.01 H new ATOM 0 HB3 MET A 34 -12.109 -2.936 10.262 1.00 73.01 H new ATOM 0 HG2 MET A 34 -13.061 -0.430 11.105 1.00 61.24 H new ATOM 0 HG3 MET A 34 -12.660 -0.157 9.421 1.00 61.24 H new ATOM 0 HE1 MET A 34 -16.123 -0.903 8.305 1.00 24.41 H new ATOM 0 HE2 MET A 34 -15.361 0.345 9.320 1.00 24.41 H new ATOM 0 HE3 MET A 34 -14.531 -0.243 7.860 1.00 24.41 H new ATOM 462 N ALA A 35 -8.791 -2.754 11.712 1.00 63.52 N ATOM 463 CA ALA A 35 -7.871 -3.846 11.982 1.00 24.13 C ATOM 464 C ALA A 35 -7.132 -3.572 13.294 1.00 13.30 C ATOM 465 O ALA A 35 -6.674 -2.455 13.531 1.00 62.14 O ATOM 466 CB ALA A 35 -6.915 -4.014 10.799 1.00 0.53 C ATOM 0 H ALA A 35 -8.348 -1.892 11.393 1.00 63.52 H new ATOM 0 HA ALA A 35 -8.413 -4.784 12.098 1.00 24.13 H new ATOM 0 HB1 ALA A 35 -6.225 -4.833 11.002 1.00 0.53 H new ATOM 0 HB2 ALA A 35 -7.487 -4.236 9.898 1.00 0.53 H new ATOM 0 HB3 ALA A 35 -6.351 -3.093 10.653 1.00 0.53 H new