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 -9.414 4.165 0.172 1.00 4.03 N ATOM 316 CA TYR A 26 -10.251 3.018 0.479 1.00 22.22 C ATOM 317 C TYR A 26 -9.506 1.708 0.213 1.00 43.32 C ATOM 318 O TYR A 26 -9.342 0.888 1.115 1.00 54.20 O ATOM 319 CB TYR A 26 -11.452 3.108 -0.464 1.00 11.11 C ATOM 320 CG TYR A 26 -11.643 1.875 -1.349 1.00 23.43 C ATOM 321 CD1 TYR A 26 -12.095 0.693 -0.797 1.00 64.21 C ATOM 322 CD2 TYR A 26 -11.363 1.943 -2.698 1.00 42.53 C ATOM 323 CE1 TYR A 26 -12.274 -0.468 -1.630 1.00 20.22 C ATOM 324 CE2 TYR A 26 -11.542 0.782 -3.531 1.00 52.50 C ATOM 325 CZ TYR A 26 -11.989 -0.366 -2.956 1.00 20.03 C ATOM 326 OH TYR A 26 -12.158 -1.463 -3.742 1.00 54.42 O ATOM 0 HA TYR A 26 -10.542 3.026 1.529 1.00 22.22 H new ATOM 0 HB2 TYR A 26 -12.355 3.261 0.128 1.00 11.11 H new ATOM 0 HB3 TYR A 26 -11.336 3.985 -1.101 1.00 11.11 H new ATOM 0 HD1 TYR A 26 -12.314 0.639 0.259 1.00 64.21 H new ATOM 0 HD2 TYR A 26 -11.009 2.868 -3.130 1.00 42.53 H new ATOM 0 HE1 TYR A 26 -12.627 -1.399 -1.211 1.00 20.22 H new ATOM 0 HE2 TYR A 26 -11.326 0.822 -4.588 1.00 52.50 H new ATOM 0 HH TYR A 26 -11.917 -1.243 -4.666 1.00 54.42 H new ATOM 336 N ALA A 27 -9.074 1.553 -1.030 1.00 24.30 N ATOM 337 CA ALA A 27 -8.350 0.357 -1.426 1.00 63.15 C ATOM 338 C ALA A 27 -7.212 0.103 -0.436 1.00 24.11 C ATOM 339 O ALA A 27 -6.724 -1.020 -0.320 1.00 20.31 O ATOM 340 CB ALA A 27 -7.848 0.517 -2.863 1.00 24.41 C ATOM 0 H ALA A 27 -9.211 2.235 -1.776 1.00 24.30 H new ATOM 0 HA ALA A 27 -9.006 -0.513 -1.404 1.00 63.15 H new ATOM 0 HB1 ALA A 27 -7.305 -0.380 -3.161 1.00 24.41 H new ATOM 0 HB2 ALA A 27 -8.697 0.665 -3.531 1.00 24.41 H new ATOM 0 HB3 ALA A 27 -7.184 1.380 -2.923 1.00 24.41 H new ATOM 346 N LYS A 28 -6.822 1.165 0.253 1.00 4.21 N ATOM 347 CA LYS A 28 -5.750 1.071 1.230 1.00 10.50 C ATOM 348 C LYS A 28 -6.272 0.374 2.488 1.00 61.54 C ATOM 349 O LYS A 28 -5.608 -0.506 3.034 1.00 12.14 O ATOM 350 CB LYS A 28 -5.147 2.452 1.498 1.00 32.11 C ATOM 351 CG LYS A 28 -5.876 3.155 2.645 1.00 2.03 C ATOM 352 CD LYS A 28 -5.227 4.504 2.962 1.00 52.24 C ATOM 353 CE LYS A 28 -4.479 4.453 4.295 1.00 1.52 C ATOM 354 NZ LYS A 28 -3.112 5.001 4.144 1.00 72.23 N ATOM 0 H LYS A 28 -7.229 2.095 0.154 1.00 4.21 H new ATOM 0 HA LYS A 28 -4.934 0.461 0.842 1.00 10.50 H new ATOM 0 HB2 LYS A 28 -4.090 2.350 1.743 1.00 32.11 H new ATOM 0 HB3 LYS A 28 -5.208 3.061 0.596 1.00 32.11 H new ATOM 0 HG2 LYS A 28 -6.922 3.304 2.378 1.00 2.03 H new ATOM 0 HG3 LYS A 28 -5.860 2.522 3.533 1.00 2.03 H new ATOM 0 HD2 LYS A 28 -4.536 4.776 2.164 1.00 52.24 H new ATOM 0 HD3 LYS A 28 -5.992 5.280 3.000 1.00 52.24 H new ATOM 0 HE2 LYS A 28 -5.025 5.023 5.047 1.00 1.52 H new ATOM 0 HE3 LYS A 28 -4.427 3.424 4.651 1.00 1.52 H new ATOM 0 HZ1 LYS A 28 -2.618 4.959 5.058 1.00 72.23 H new ATOM 0 HZ2 LYS A 28 -2.589 4.440 3.442 1.00 72.23 H new ATOM 0 HZ3 LYS A 28 -3.167 5.990 3.826 1.00 72.23 H new ATOM 367 N ARG A 29 -7.456 0.792 2.910 1.00 70.24 N ATOM 368 CA ARG A 29 -8.075 0.218 4.093 1.00 64.15 C ATOM 369 C ARG A 29 -8.415 -1.254 3.852 1.00 25.44 C ATOM 370 O ARG A 29 -8.134 -2.105 4.695 1.00 21.41 O ATOM 371 CB ARG A 29 -9.350 0.974 4.469 1.00 73.12 C ATOM 372 CG ARG A 29 -9.182 2.478 4.246 1.00 1.34 C ATOM 373 CD ARG A 29 -9.747 3.273 5.425 1.00 4.54 C ATOM 374 NE ARG A 29 -9.430 4.710 5.265 1.00 54.34 N ATOM 375 CZ ARG A 29 -10.076 5.537 4.415 1.00 74.11 C ATOM 376 NH1 ARG A 29 -11.081 5.075 3.641 1.00 71.14 N ATOM 377 NH2 ARG A 29 -9.711 6.804 4.352 1.00 23.35 N ATOM 0 H ARG A 29 -8.004 1.522 2.454 1.00 70.24 H new ATOM 0 HA ARG A 29 -7.362 0.300 4.914 1.00 64.15 H new ATOM 0 HB2 ARG A 29 -10.185 0.605 3.873 1.00 73.12 H new ATOM 0 HB3 ARG A 29 -9.596 0.783 5.514 1.00 73.12 H new ATOM 0 HG2 ARG A 29 -8.126 2.714 4.116 1.00 1.34 H new ATOM 0 HG3 ARG A 29 -9.690 2.772 3.328 1.00 1.34 H new ATOM 0 HD2 ARG A 29 -10.827 3.135 5.484 1.00 4.54 H new ATOM 0 HD3 ARG A 29 -9.327 2.901 6.360 1.00 4.54 H new ATOM 0 HE ARG A 29 -8.677 5.100 5.832 1.00 54.34 H new ATOM 0 HH11 ARG A 29 -11.358 4.095 3.696 1.00 71.14 H new ATOM 0 HH12 ARG A 29 -11.564 5.706 3.002 1.00 71.14 H new ATOM 0 HH21 ARG A 29 -8.951 7.146 4.940 1.00 23.35 H new ATOM 0 HH22 ARG A 29 -10.189 7.441 3.715 1.00 23.35 H new ATOM 390 N ILE A 30 -9.014 -1.510 2.699 1.00 50.22 N ATOM 391 CA ILE A 30 -9.395 -2.865 2.337 1.00 12.52 C ATOM 392 C ILE A 30 -8.326 -3.840 2.832 1.00 25.03 C ATOM 393 O ILE A 30 -8.614 -4.730 3.631 1.00 62.01 O ATOM 394 CB ILE A 30 -9.668 -2.961 0.835 1.00 61.51 C ATOM 395 CG1 ILE A 30 -10.571 -1.818 0.367 1.00 63.34 C ATOM 396 CG2 ILE A 30 -10.242 -4.332 0.469 1.00 1.21 C ATOM 397 CD1 ILE A 30 -11.734 -1.605 1.338 1.00 62.35 C ATOM 0 H ILE A 30 -9.245 -0.802 2.002 1.00 50.22 H new ATOM 0 HA ILE A 30 -10.329 -3.142 2.825 1.00 12.52 H new ATOM 0 HB ILE A 30 -8.719 -2.857 0.308 1.00 61.51 H new ATOM 0 HG12 ILE A 30 -9.989 -0.900 0.285 1.00 63.34 H new ATOM 0 HG13 ILE A 30 -10.959 -2.040 -0.627 1.00 63.34 H new ATOM 0 HG21 ILE A 30 -10.427 -4.374 -0.604 1.00 1.21 H new ATOM 0 HG22 ILE A 30 -9.530 -5.110 0.745 1.00 1.21 H new ATOM 0 HG23 ILE A 30 -11.178 -4.489 1.005 1.00 1.21 H new ATOM 0 HD11 ILE A 30 -12.360 -0.787 0.982 1.00 62.35 H new ATOM 0 HD12 ILE A 30 -12.328 -2.517 1.400 1.00 62.35 H new ATOM 0 HD13 ILE A 30 -11.343 -1.359 2.325 1.00 62.35 H new ATOM 409 N ALA A 31 -7.113 -3.640 2.338 1.00 41.44 N ATOM 410 CA ALA A 31 -5.999 -4.490 2.720 1.00 63.44 C ATOM 411 C ALA A 31 -6.079 -4.786 4.219 1.00 71.14 C ATOM 412 O ALA A 31 -6.074 -5.946 4.627 1.00 25.32 O ATOM 413 CB ALA A 31 -4.683 -3.815 2.328 1.00 2.04 C ATOM 0 H ALA A 31 -6.877 -2.901 1.676 1.00 41.44 H new ATOM 0 HA ALA A 31 -6.046 -5.443 2.193 1.00 63.44 H new ATOM 0 HB1 ALA A 31 -3.847 -4.453 2.615 1.00 2.04 H new ATOM 0 HB2 ALA A 31 -4.664 -3.654 1.250 1.00 2.04 H new ATOM 0 HB3 ALA A 31 -4.599 -2.856 2.839 1.00 2.04 H new ATOM 419 N GLU A 32 -6.152 -3.717 4.997 1.00 0.42 N ATOM 420 CA GLU A 32 -6.233 -3.847 6.442 1.00 14.01 C ATOM 421 C GLU A 32 -7.275 -4.901 6.822 1.00 22.51 C ATOM 422 O GLU A 32 -6.959 -5.872 7.509 1.00 42.31 O ATOM 423 CB GLU A 32 -6.552 -2.501 7.097 1.00 64.31 C ATOM 424 CG GLU A 32 -5.544 -1.432 6.670 1.00 53.23 C ATOM 425 CD GLU A 32 -5.172 -0.528 7.847 1.00 53.33 C ATOM 426 OE1 GLU A 32 -4.119 -0.724 8.471 1.00 61.33 O ATOM 427 OE2 GLU A 32 -6.022 0.408 8.105 1.00 21.02 O ATOM 0 H GLU A 32 -6.157 -2.756 4.654 1.00 0.42 H new ATOM 0 HA GLU A 32 -5.261 -4.173 6.813 1.00 14.01 H new ATOM 0 HB2 GLU A 32 -7.559 -2.188 6.821 1.00 64.31 H new ATOM 0 HB3 GLU A 32 -6.537 -2.608 8.182 1.00 64.31 H new ATOM 0 HG2 GLU A 32 -4.647 -1.910 6.276 1.00 53.23 H new ATOM 0 HG3 GLU A 32 -5.965 -0.831 5.864 1.00 53.23 H new ATOM 435 N ALA A 33 -8.495 -4.676 6.359 1.00 53.43 N ATOM 436 CA ALA A 33 -9.585 -5.594 6.641 1.00 31.25 C ATOM 437 C ALA A 33 -9.168 -7.011 6.243 1.00 31.41 C ATOM 438 O ALA A 33 -9.239 -7.934 7.053 1.00 32.14 O ATOM 439 CB ALA A 33 -10.847 -5.130 5.910 1.00 25.44 C ATOM 0 H ALA A 33 -8.753 -3.870 5.790 1.00 53.43 H new ATOM 0 HA ALA A 33 -9.812 -5.604 7.707 1.00 31.25 H new ATOM 0 HB1 ALA A 33 -11.664 -5.819 6.122 1.00 25.44 H new ATOM 0 HB2 ALA A 33 -11.118 -4.130 6.250 1.00 25.44 H new ATOM 0 HB3 ALA A 33 -10.659 -5.109 4.837 1.00 25.44 H new ATOM 445 N MET A 34 -8.742 -7.140 4.995 1.00 11.31 N ATOM 446 CA MET A 34 -8.314 -8.429 4.479 1.00 3.24 C ATOM 447 C MET A 34 -7.060 -8.921 5.206 1.00 51.13 C ATOM 448 O MET A 34 -6.669 -10.078 5.062 1.00 62.05 O ATOM 449 CB MET A 34 -8.022 -8.309 2.982 1.00 13.42 C ATOM 450 CG MET A 34 -9.277 -7.893 2.211 1.00 21.12 C ATOM 451 SD MET A 34 -10.286 -9.325 1.871 1.00 74.24 S ATOM 452 CE MET A 34 -11.880 -8.544 1.685 1.00 54.45 C ATOM 0 H MET A 34 -8.684 -6.372 4.326 1.00 11.31 H new ATOM 0 HA MET A 34 -9.115 -9.150 4.645 1.00 3.24 H new ATOM 0 HB2 MET A 34 -7.231 -7.577 2.819 1.00 13.42 H new ATOM 0 HB3 MET A 34 -7.656 -9.263 2.601 1.00 13.42 H new ATOM 0 HG2 MET A 34 -9.846 -7.166 2.791 1.00 21.12 H new ATOM 0 HG3 MET A 34 -8.996 -7.406 1.277 1.00 21.12 H new ATOM 0 HE1 MET A 34 -12.633 -9.301 1.467 1.00 54.45 H new ATOM 0 HE2 MET A 34 -12.142 -8.027 2.608 1.00 54.45 H new ATOM 0 HE3 MET A 34 -11.840 -7.826 0.866 1.00 54.45 H new ATOM 462 N ALA A 35 -6.465 -8.017 5.971 1.00 73.33 N ATOM 463 CA ALA A 35 -5.264 -8.345 6.720 1.00 51.01 C ATOM 464 C ALA A 35 -5.648 -8.716 8.154 1.00 61.03 C ATOM 465 O ALA A 35 -5.953 -7.843 8.964 1.00 14.42 O ATOM 466 CB ALA A 35 -4.290 -7.167 6.663 1.00 2.34 C ATOM 0 H ALA A 35 -6.792 -7.058 6.088 1.00 73.33 H new ATOM 0 HA ALA A 35 -4.760 -9.206 6.281 1.00 51.01 H new ATOM 0 HB1 ALA A 35 -3.389 -7.413 7.225 1.00 2.34 H new ATOM 0 HB2 ALA A 35 -4.026 -6.963 5.625 1.00 2.34 H new ATOM 0 HB3 ALA A 35 -4.760 -6.285 7.098 1.00 2.34 H new