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 -9.109 7.241 1.666 1.00 10.24 N ATOM 316 CA TYR A 26 -8.862 6.854 3.045 1.00 61.31 C ATOM 317 C TYR A 26 -9.906 5.844 3.526 1.00 0.13 C ATOM 318 O TYR A 26 -9.586 4.928 4.282 1.00 33.03 O ATOM 319 CB TYR A 26 -8.989 8.134 3.872 1.00 10.51 C ATOM 320 CG TYR A 26 -10.215 8.165 4.787 1.00 2.11 C ATOM 321 CD1 TYR A 26 -10.335 7.246 5.810 1.00 15.41 C ATOM 322 CD2 TYR A 26 -11.200 9.111 4.590 1.00 42.42 C ATOM 323 CE1 TYR A 26 -11.489 7.275 6.671 1.00 12.34 C ATOM 324 CE2 TYR A 26 -12.353 9.140 5.451 1.00 15.20 C ATOM 325 CZ TYR A 26 -12.441 8.221 6.449 1.00 32.23 C ATOM 326 OH TYR A 26 -13.531 8.248 7.263 1.00 42.02 O ATOM 0 HA TYR A 26 -7.881 6.389 3.143 1.00 61.31 H new ATOM 0 HB2 TYR A 26 -8.092 8.252 4.480 1.00 10.51 H new ATOM 0 HB3 TYR A 26 -9.031 8.988 3.196 1.00 10.51 H new ATOM 0 HD1 TYR A 26 -9.564 6.506 5.965 1.00 15.41 H new ATOM 0 HD2 TYR A 26 -11.106 9.830 3.790 1.00 42.42 H new ATOM 0 HE1 TYR A 26 -11.596 6.562 7.475 1.00 12.34 H new ATOM 0 HE2 TYR A 26 -13.131 9.875 5.307 1.00 15.20 H new ATOM 0 HH TYR A 26 -14.127 8.976 6.988 1.00 42.02 H new ATOM 336 N ALA A 27 -11.133 6.046 3.069 1.00 62.05 N ATOM 337 CA ALA A 27 -12.226 5.165 3.443 1.00 23.30 C ATOM 338 C ALA A 27 -11.958 3.764 2.889 1.00 31.22 C ATOM 339 O ALA A 27 -11.609 2.853 3.638 1.00 31.42 O ATOM 340 CB ALA A 27 -13.547 5.748 2.940 1.00 55.05 C ATOM 0 H ALA A 27 -11.394 6.807 2.443 1.00 62.05 H new ATOM 0 HA ALA A 27 -12.299 5.083 4.527 1.00 23.30 H new ATOM 0 HB1 ALA A 27 -14.367 5.087 3.221 1.00 55.05 H new ATOM 0 HB2 ALA A 27 -13.704 6.730 3.385 1.00 55.05 H new ATOM 0 HB3 ALA A 27 -13.513 5.843 1.855 1.00 55.05 H new ATOM 346 N LYS A 28 -12.132 3.636 1.582 1.00 21.20 N ATOM 347 CA LYS A 28 -11.914 2.361 0.919 1.00 5.32 C ATOM 348 C LYS A 28 -10.683 1.682 1.523 1.00 63.22 C ATOM 349 O LYS A 28 -10.671 0.467 1.714 1.00 34.24 O ATOM 350 CB LYS A 28 -11.829 2.553 -0.596 1.00 41.13 C ATOM 351 CG LYS A 28 -11.220 1.323 -1.272 1.00 25.35 C ATOM 352 CD LYS A 28 -12.036 0.909 -2.497 1.00 74.03 C ATOM 353 CE LYS A 28 -11.300 -0.156 -3.313 1.00 34.14 C ATOM 354 NZ LYS A 28 -11.641 -0.037 -4.748 1.00 42.00 N ATOM 0 H LYS A 28 -12.421 4.394 0.964 1.00 21.20 H new ATOM 0 HA LYS A 28 -12.760 1.695 1.085 1.00 5.32 H new ATOM 0 HB2 LYS A 28 -12.825 2.738 -0.999 1.00 41.13 H new ATOM 0 HB3 LYS A 28 -11.225 3.432 -0.821 1.00 41.13 H new ATOM 0 HG2 LYS A 28 -10.194 1.538 -1.570 1.00 25.35 H new ATOM 0 HG3 LYS A 28 -11.179 0.497 -0.562 1.00 25.35 H new ATOM 0 HD2 LYS A 28 -13.005 0.524 -2.179 1.00 74.03 H new ATOM 0 HD3 LYS A 28 -12.229 1.781 -3.121 1.00 74.03 H new ATOM 0 HE2 LYS A 28 -10.224 -0.046 -3.179 1.00 34.14 H new ATOM 0 HE3 LYS A 28 -11.567 -1.149 -2.951 1.00 34.14 H new ATOM 0 HZ1 LYS A 28 -11.133 -0.767 -5.287 1.00 42.00 H new ATOM 0 HZ2 LYS A 28 -12.666 -0.164 -4.873 1.00 42.00 H new ATOM 0 HZ3 LYS A 28 -11.364 0.904 -5.094 1.00 42.00 H new ATOM 367 N ARG A 29 -9.676 2.496 1.806 1.00 72.54 N ATOM 368 CA ARG A 29 -8.443 1.988 2.384 1.00 53.14 C ATOM 369 C ARG A 29 -8.697 1.463 3.798 1.00 2.11 C ATOM 370 O ARG A 29 -8.285 0.354 4.135 1.00 14.14 O ATOM 371 CB ARG A 29 -7.370 3.078 2.436 1.00 34.40 C ATOM 372 CG ARG A 29 -6.263 2.709 3.425 1.00 44.01 C ATOM 373 CD ARG A 29 -4.884 3.048 2.855 1.00 2.30 C ATOM 374 NE ARG A 29 -4.007 3.569 3.928 1.00 61.43 N ATOM 375 CZ ARG A 29 -4.153 4.781 4.503 1.00 43.21 C ATOM 376 NH1 ARG A 29 -5.144 5.610 4.112 1.00 11.13 N ATOM 377 NH2 ARG A 29 -3.311 5.144 5.453 1.00 52.20 N ATOM 0 H ARG A 29 -9.689 3.503 1.646 1.00 72.54 H new ATOM 0 HA ARG A 29 -8.089 1.175 1.750 1.00 53.14 H new ATOM 0 HB2 ARG A 29 -6.943 3.221 1.443 1.00 34.40 H new ATOM 0 HB3 ARG A 29 -7.823 4.026 2.728 1.00 34.40 H new ATOM 0 HG2 ARG A 29 -6.415 3.244 4.362 1.00 44.01 H new ATOM 0 HG3 ARG A 29 -6.314 1.644 3.654 1.00 44.01 H new ATOM 0 HD2 ARG A 29 -4.438 2.160 2.408 1.00 2.30 H new ATOM 0 HD3 ARG A 29 -4.981 3.789 2.062 1.00 2.30 H new ATOM 0 HE ARG A 29 -3.245 2.974 4.253 1.00 61.43 H new ATOM 0 HH11 ARG A 29 -5.790 5.322 3.377 1.00 11.13 H new ATOM 0 HH12 ARG A 29 -5.247 6.524 4.552 1.00 11.13 H new ATOM 0 HH21 ARG A 29 -2.564 4.512 5.742 1.00 52.20 H new ATOM 0 HH22 ARG A 29 -3.407 6.057 5.898 1.00 52.20 H new ATOM 390 N ILE A 30 -9.373 2.285 4.588 1.00 61.34 N ATOM 391 CA ILE A 30 -9.686 1.917 5.958 1.00 51.10 C ATOM 392 C ILE A 30 -10.070 0.437 6.009 1.00 33.03 C ATOM 393 O ILE A 30 -9.492 -0.332 6.776 1.00 52.12 O ATOM 394 CB ILE A 30 -10.754 2.850 6.532 1.00 33.12 C ATOM 395 CG1 ILE A 30 -10.208 4.269 6.705 1.00 61.33 C ATOM 396 CG2 ILE A 30 -11.324 2.293 7.838 1.00 33.41 C ATOM 397 CD1 ILE A 30 -10.251 4.698 8.172 1.00 14.35 C ATOM 0 H ILE A 30 -9.712 3.204 4.305 1.00 61.34 H new ATOM 0 HA ILE A 30 -8.811 2.041 6.596 1.00 51.10 H new ATOM 0 HB ILE A 30 -11.577 2.906 5.819 1.00 33.12 H new ATOM 0 HG12 ILE A 30 -9.182 4.315 6.339 1.00 61.33 H new ATOM 0 HG13 ILE A 30 -10.793 4.964 6.102 1.00 61.33 H new ATOM 0 HG21 ILE A 30 -12.081 2.975 8.225 1.00 33.41 H new ATOM 0 HG22 ILE A 30 -11.775 1.318 7.652 1.00 33.41 H new ATOM 0 HG23 ILE A 30 -10.523 2.188 8.569 1.00 33.41 H new ATOM 0 HD11 ILE A 30 -9.857 5.710 8.267 1.00 14.35 H new ATOM 0 HD12 ILE A 30 -11.281 4.674 8.528 1.00 14.35 H new ATOM 0 HD13 ILE A 30 -9.645 4.016 8.768 1.00 14.35 H new ATOM 409 N ALA A 31 -11.044 0.082 5.183 1.00 5.22 N ATOM 410 CA ALA A 31 -11.512 -1.292 5.125 1.00 62.12 C ATOM 411 C ALA A 31 -10.308 -2.234 5.049 1.00 11.41 C ATOM 412 O ALA A 31 -10.199 -3.172 5.837 1.00 71.02 O ATOM 413 CB ALA A 31 -12.458 -1.459 3.934 1.00 12.13 C ATOM 0 H ALA A 31 -11.521 0.722 4.549 1.00 5.22 H new ATOM 0 HA ALA A 31 -12.072 -1.545 6.025 1.00 62.12 H new ATOM 0 HB1 ALA A 31 -12.809 -2.490 3.890 1.00 12.13 H new ATOM 0 HB2 ALA A 31 -13.310 -0.790 4.050 1.00 12.13 H new ATOM 0 HB3 ALA A 31 -11.929 -1.217 3.012 1.00 12.13 H new ATOM 419 N GLU A 32 -9.435 -1.950 4.094 1.00 62.20 N ATOM 420 CA GLU A 32 -8.243 -2.760 3.905 1.00 32.01 C ATOM 421 C GLU A 32 -7.526 -2.968 5.240 1.00 21.45 C ATOM 422 O GLU A 32 -7.303 -4.103 5.659 1.00 34.40 O ATOM 423 CB GLU A 32 -7.308 -2.127 2.873 1.00 3.34 C ATOM 424 CG GLU A 32 -8.032 -1.896 1.545 1.00 2.25 C ATOM 425 CD GLU A 32 -7.139 -2.273 0.361 1.00 34.44 C ATOM 426 OE1 GLU A 32 -6.822 -3.458 0.177 1.00 13.11 O ATOM 427 OE2 GLU A 32 -6.774 -1.285 -0.383 1.00 22.13 O ATOM 0 H GLU A 32 -9.529 -1.171 3.443 1.00 62.20 H new ATOM 0 HA GLU A 32 -8.546 -3.734 3.522 1.00 32.01 H new ATOM 0 HB2 GLU A 32 -6.929 -1.179 3.254 1.00 3.34 H new ATOM 0 HB3 GLU A 32 -6.446 -2.774 2.713 1.00 3.34 H new ATOM 0 HG2 GLU A 32 -8.947 -2.488 1.518 1.00 2.25 H new ATOM 0 HG3 GLU A 32 -8.326 -0.850 1.464 1.00 2.25 H new ATOM 435 N ALA A 33 -7.184 -1.855 5.872 1.00 30.22 N ATOM 436 CA ALA A 33 -6.497 -1.902 7.151 1.00 4.45 C ATOM 437 C ALA A 33 -7.274 -2.805 8.111 1.00 40.02 C ATOM 438 O ALA A 33 -6.717 -3.748 8.670 1.00 64.21 O ATOM 439 CB ALA A 33 -6.331 -0.481 7.694 1.00 1.40 C ATOM 0 H ALA A 33 -7.370 -0.915 5.522 1.00 30.22 H new ATOM 0 HA ALA A 33 -5.500 -2.326 7.035 1.00 4.45 H new ATOM 0 HB1 ALA A 33 -5.816 -0.516 8.654 1.00 1.40 H new ATOM 0 HB2 ALA A 33 -5.747 0.112 6.990 1.00 1.40 H new ATOM 0 HB3 ALA A 33 -7.312 -0.025 7.826 1.00 1.40 H new ATOM 445 N MET A 34 -8.549 -2.485 8.272 1.00 54.41 N ATOM 446 CA MET A 34 -9.409 -3.256 9.154 1.00 11.50 C ATOM 447 C MET A 34 -9.536 -4.702 8.670 1.00 4.52 C ATOM 448 O MET A 34 -10.033 -5.561 9.396 1.00 62.43 O ATOM 449 CB MET A 34 -10.796 -2.611 9.207 1.00 62.43 C ATOM 450 CG MET A 34 -10.745 -1.259 9.920 1.00 53.31 C ATOM 451 SD MET A 34 -10.582 -1.503 11.681 1.00 55.44 S ATOM 452 CE MET A 34 -9.470 -0.164 12.077 1.00 14.05 C ATOM 0 H MET A 34 -9.008 -1.702 7.807 1.00 54.41 H new ATOM 0 HA MET A 34 -8.964 -3.264 10.149 1.00 11.50 H new ATOM 0 HB2 MET A 34 -11.178 -2.478 8.195 1.00 62.43 H new ATOM 0 HB3 MET A 34 -11.489 -3.273 9.725 1.00 62.43 H new ATOM 0 HG2 MET A 34 -9.905 -0.673 9.546 1.00 53.31 H new ATOM 0 HG3 MET A 34 -11.650 -0.691 9.705 1.00 53.31 H new ATOM 0 HE1 MET A 34 -9.261 -0.169 13.147 1.00 14.05 H new ATOM 0 HE2 MET A 34 -8.539 -0.289 11.524 1.00 14.05 H new ATOM 0 HE3 MET A 34 -9.931 0.785 11.802 1.00 14.05 H new ATOM 462 N ALA A 35 -9.077 -4.925 7.447 1.00 12.13 N ATOM 463 CA ALA A 35 -9.133 -6.252 6.858 1.00 1.00 C ATOM 464 C ALA A 35 -7.899 -7.048 7.287 1.00 21.14 C ATOM 465 O ALA A 35 -6.772 -6.575 7.151 1.00 1.53 O ATOM 466 CB ALA A 35 -9.249 -6.131 5.337 1.00 5.12 C ATOM 0 H ALA A 35 -8.665 -4.209 6.848 1.00 12.13 H new ATOM 0 HA ALA A 35 -10.012 -6.791 7.210 1.00 1.00 H new ATOM 0 HB1 ALA A 35 -9.291 -7.126 4.895 1.00 5.12 H new ATOM 0 HB2 ALA A 35 -10.157 -5.583 5.084 1.00 5.12 H new ATOM 0 HB3 ALA A 35 -8.382 -5.597 4.947 1.00 5.12 H new