USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 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+ -173:sc= 0 (180deg=-0.0221) USER MOD Single : A 34 MET CE :methyl 179:sc= 0 (180deg=-0.00037) USER MOD ----------------------------------------------------------------- ATOM 315 N TYR A 26 -9.259 5.844 0.039 1.00 70.33 N ATOM 316 CA TYR A 26 -10.054 5.882 1.255 1.00 64.43 C ATOM 317 C TYR A 26 -10.468 4.472 1.683 1.00 53.41 C ATOM 318 O TYR A 26 -10.404 4.134 2.864 1.00 44.41 O ATOM 319 CB TYR A 26 -11.308 6.688 0.914 1.00 52.03 C ATOM 320 CG TYR A 26 -12.603 5.874 0.960 1.00 63.13 C ATOM 321 CD1 TYR A 26 -13.021 5.310 2.148 1.00 72.44 C ATOM 322 CD2 TYR A 26 -13.352 5.704 -0.187 1.00 32.13 C ATOM 323 CE1 TYR A 26 -14.240 4.543 2.191 1.00 44.40 C ATOM 324 CE2 TYR A 26 -14.571 4.938 -0.143 1.00 63.44 C ATOM 325 CZ TYR A 26 -14.954 4.395 1.043 1.00 12.23 C ATOM 326 OH TYR A 26 -16.105 3.672 1.084 1.00 20.43 O ATOM 0 HA TYR A 26 -9.484 6.323 2.073 1.00 64.43 H new ATOM 0 HB2 TYR A 26 -11.391 7.523 1.610 1.00 52.03 H new ATOM 0 HB3 TYR A 26 -11.194 7.114 -0.083 1.00 52.03 H new ATOM 0 HD1 TYR A 26 -12.435 5.443 3.045 1.00 72.44 H new ATOM 0 HD2 TYR A 26 -13.024 6.145 -1.117 1.00 32.13 H new ATOM 0 HE1 TYR A 26 -14.579 4.096 3.114 1.00 44.40 H new ATOM 0 HE2 TYR A 26 -15.167 4.798 -1.032 1.00 63.44 H new ATOM 0 HH TYR A 26 -16.510 3.651 0.192 1.00 20.43 H new ATOM 336 N ALA A 27 -10.885 3.688 0.700 1.00 40.33 N ATOM 337 CA ALA A 27 -11.310 2.323 0.960 1.00 52.51 C ATOM 338 C ALA A 27 -10.079 1.448 1.202 1.00 72.20 C ATOM 339 O ALA A 27 -10.206 0.275 1.552 1.00 50.34 O ATOM 340 CB ALA A 27 -12.162 1.822 -0.208 1.00 44.34 C ATOM 0 H ALA A 27 -10.938 3.972 -0.278 1.00 40.33 H new ATOM 0 HA ALA A 27 -11.928 2.277 1.857 1.00 52.51 H new ATOM 0 HB1 ALA A 27 -12.481 0.798 -0.013 1.00 44.34 H new ATOM 0 HB2 ALA A 27 -13.039 2.460 -0.319 1.00 44.34 H new ATOM 0 HB3 ALA A 27 -11.574 1.850 -1.126 1.00 44.34 H new ATOM 346 N LYS A 28 -8.916 2.051 1.006 1.00 22.23 N ATOM 347 CA LYS A 28 -7.663 1.341 1.199 1.00 61.40 C ATOM 348 C LYS A 28 -7.278 1.387 2.679 1.00 44.21 C ATOM 349 O LYS A 28 -6.743 0.418 3.216 1.00 42.24 O ATOM 350 CB LYS A 28 -6.584 1.893 0.265 1.00 15.50 C ATOM 351 CG LYS A 28 -6.371 3.390 0.499 1.00 10.34 C ATOM 352 CD LYS A 28 -4.934 3.798 0.167 1.00 31.25 C ATOM 353 CE LYS A 28 -4.669 3.697 -1.336 1.00 30.30 C ATOM 354 NZ LYS A 28 -3.926 2.455 -1.649 1.00 14.31 N ATOM 0 H LYS A 28 -8.815 3.023 0.715 1.00 22.23 H new ATOM 0 HA LYS A 28 -7.776 0.290 0.931 1.00 61.40 H new ATOM 0 HB2 LYS A 28 -5.648 1.359 0.429 1.00 15.50 H new ATOM 0 HB3 LYS A 28 -6.872 1.721 -0.772 1.00 15.50 H new ATOM 0 HG2 LYS A 28 -7.066 3.960 -0.117 1.00 10.34 H new ATOM 0 HG3 LYS A 28 -6.591 3.634 1.538 1.00 10.34 H new ATOM 0 HD2 LYS A 28 -4.755 4.819 0.504 1.00 31.25 H new ATOM 0 HD3 LYS A 28 -4.236 3.158 0.707 1.00 31.25 H new ATOM 0 HE2 LYS A 28 -5.614 3.709 -1.880 1.00 30.30 H new ATOM 0 HE3 LYS A 28 -4.098 4.563 -1.670 1.00 30.30 H new ATOM 0 HZ1 LYS A 28 -3.651 2.458 -2.652 1.00 14.31 H new ATOM 0 HZ2 LYS A 28 -3.073 2.402 -1.056 1.00 14.31 H new ATOM 0 HZ3 LYS A 28 -4.531 1.631 -1.459 1.00 14.31 H new ATOM 367 N ARG A 29 -7.564 2.524 3.297 1.00 74.44 N ATOM 368 CA ARG A 29 -7.255 2.709 4.704 1.00 3.31 C ATOM 369 C ARG A 29 -8.369 2.126 5.574 1.00 35.35 C ATOM 370 O ARG A 29 -8.098 1.459 6.572 1.00 14.10 O ATOM 371 CB ARG A 29 -7.079 4.192 5.038 1.00 33.05 C ATOM 372 CG ARG A 29 -6.280 4.909 3.949 1.00 65.12 C ATOM 373 CD ARG A 29 -5.558 6.134 4.514 1.00 20.24 C ATOM 374 NE ARG A 29 -4.916 6.894 3.419 1.00 61.33 N ATOM 375 CZ ARG A 29 -5.528 7.870 2.715 1.00 64.11 C ATOM 376 NH1 ARG A 29 -6.804 8.214 2.987 1.00 34.42 N ATOM 377 NH2 ARG A 29 -4.859 8.483 1.756 1.00 4.35 N ATOM 0 H ARG A 29 -8.006 3.326 2.848 1.00 74.44 H new ATOM 0 HA ARG A 29 -6.320 2.188 4.909 1.00 3.31 H new ATOM 0 HB2 ARG A 29 -8.056 4.662 5.146 1.00 33.05 H new ATOM 0 HB3 ARG A 29 -6.568 4.294 5.996 1.00 33.05 H new ATOM 0 HG2 ARG A 29 -5.553 4.222 3.515 1.00 65.12 H new ATOM 0 HG3 ARG A 29 -6.949 5.216 3.145 1.00 65.12 H new ATOM 0 HD2 ARG A 29 -6.266 6.771 5.043 1.00 20.24 H new ATOM 0 HD3 ARG A 29 -4.807 5.821 5.239 1.00 20.24 H new ATOM 0 HE ARG A 29 -3.951 6.666 3.181 1.00 61.33 H new ATOM 0 HH11 ARG A 29 -7.314 7.736 3.730 1.00 34.42 H new ATOM 0 HH12 ARG A 29 -7.259 8.953 2.450 1.00 34.42 H new ATOM 0 HH21 ARG A 29 -3.895 8.217 1.557 1.00 4.35 H new ATOM 0 HH22 ARG A 29 -5.306 9.223 1.215 1.00 4.35 H new ATOM 390 N ILE A 30 -9.600 2.398 5.165 1.00 21.51 N ATOM 391 CA ILE A 30 -10.757 1.908 5.895 1.00 22.31 C ATOM 392 C ILE A 30 -10.468 0.497 6.413 1.00 1.42 C ATOM 393 O ILE A 30 -10.633 0.222 7.601 1.00 52.43 O ATOM 394 CB ILE A 30 -12.015 1.999 5.029 1.00 1.01 C ATOM 395 CG1 ILE A 30 -12.309 3.449 4.641 1.00 51.51 C ATOM 396 CG2 ILE A 30 -13.207 1.338 5.723 1.00 15.23 C ATOM 397 CD1 ILE A 30 -13.600 3.942 5.299 1.00 44.11 C ATOM 0 H ILE A 30 -9.821 2.952 4.337 1.00 21.51 H new ATOM 0 HA ILE A 30 -10.951 2.534 6.766 1.00 22.31 H new ATOM 0 HB ILE A 30 -11.835 1.449 4.105 1.00 1.01 H new ATOM 0 HG12 ILE A 30 -11.477 4.086 4.942 1.00 51.51 H new ATOM 0 HG13 ILE A 30 -12.395 3.529 3.557 1.00 51.51 H new ATOM 0 HG21 ILE A 30 -14.088 1.417 5.086 1.00 15.23 H new ATOM 0 HG22 ILE A 30 -12.984 0.287 5.906 1.00 15.23 H new ATOM 0 HG23 ILE A 30 -13.399 1.839 6.672 1.00 15.23 H new ATOM 0 HD11 ILE A 30 -13.786 4.976 5.007 1.00 44.11 H new ATOM 0 HD12 ILE A 30 -14.434 3.318 4.977 1.00 44.11 H new ATOM 0 HD13 ILE A 30 -13.501 3.884 6.383 1.00 44.11 H new ATOM 409 N ALA A 31 -10.041 -0.359 5.497 1.00 74.31 N ATOM 410 CA ALA A 31 -9.728 -1.734 5.846 1.00 20.43 C ATOM 411 C ALA A 31 -8.961 -1.758 7.170 1.00 13.41 C ATOM 412 O ALA A 31 -9.325 -2.490 8.089 1.00 2.23 O ATOM 413 CB ALA A 31 -8.942 -2.385 4.706 1.00 40.41 C ATOM 0 H ALA A 31 -9.904 -0.127 4.513 1.00 74.31 H new ATOM 0 HA ALA A 31 -10.642 -2.312 5.983 1.00 20.43 H new ATOM 0 HB1 ALA A 31 -8.707 -3.417 4.968 1.00 40.41 H new ATOM 0 HB2 ALA A 31 -9.541 -2.369 3.796 1.00 40.41 H new ATOM 0 HB3 ALA A 31 -8.017 -1.833 4.541 1.00 40.41 H new ATOM 419 N GLU A 32 -7.915 -0.947 7.225 1.00 24.43 N ATOM 420 CA GLU A 32 -7.094 -0.866 8.421 1.00 5.34 C ATOM 421 C GLU A 32 -7.975 -0.682 9.659 1.00 43.25 C ATOM 422 O GLU A 32 -7.904 -1.472 10.598 1.00 34.52 O ATOM 423 CB GLU A 32 -6.068 0.264 8.306 1.00 23.52 C ATOM 424 CG GLU A 32 -5.226 0.112 7.038 1.00 43.13 C ATOM 425 CD GLU A 32 -3.759 0.450 7.310 1.00 45.41 C ATOM 426 OE1 GLU A 32 -3.026 -0.377 7.872 1.00 4.10 O ATOM 427 OE2 GLU A 32 -3.386 1.620 6.914 1.00 12.41 O ATOM 0 H GLU A 32 -7.617 -0.340 6.461 1.00 24.43 H new ATOM 0 HA GLU A 32 -6.545 -1.802 8.525 1.00 5.34 H new ATOM 0 HB2 GLU A 32 -6.581 1.226 8.293 1.00 23.52 H new ATOM 0 HB3 GLU A 32 -5.418 0.261 9.181 1.00 23.52 H new ATOM 0 HG2 GLU A 32 -5.304 -0.909 6.665 1.00 43.13 H new ATOM 0 HG3 GLU A 32 -5.615 0.767 6.258 1.00 43.13 H new ATOM 435 N ALA A 33 -8.784 0.366 9.619 1.00 53.23 N ATOM 436 CA ALA A 33 -9.678 0.664 10.725 1.00 72.01 C ATOM 437 C ALA A 33 -10.531 -0.569 11.032 1.00 52.45 C ATOM 438 O ALA A 33 -10.643 -0.979 12.186 1.00 70.03 O ATOM 439 CB ALA A 33 -10.527 1.889 10.380 1.00 41.30 C ATOM 0 H ALA A 33 -8.839 1.020 8.838 1.00 53.23 H new ATOM 0 HA ALA A 33 -9.110 0.904 11.624 1.00 72.01 H new ATOM 0 HB1 ALA A 33 -11.198 2.112 11.210 1.00 41.30 H new ATOM 0 HB2 ALA A 33 -9.876 2.744 10.200 1.00 41.30 H new ATOM 0 HB3 ALA A 33 -11.114 1.685 9.484 1.00 41.30 H new ATOM 445 N MET A 34 -11.111 -1.125 9.978 1.00 40.51 N ATOM 446 CA MET A 34 -11.951 -2.302 10.120 1.00 45.00 C ATOM 447 C MET A 34 -11.139 -3.497 10.624 1.00 5.32 C ATOM 448 O MET A 34 -11.705 -4.519 11.009 1.00 42.30 O ATOM 449 CB MET A 34 -12.580 -2.646 8.769 1.00 73.22 C ATOM 450 CG MET A 34 -13.551 -1.551 8.321 1.00 23.14 C ATOM 451 SD MET A 34 -14.149 -1.900 6.676 1.00 21.53 S ATOM 452 CE MET A 34 -15.690 -1.000 6.709 1.00 45.51 C ATOM 0 H MET A 34 -11.016 -0.782 9.022 1.00 40.51 H new ATOM 0 HA MET A 34 -12.731 -2.083 10.849 1.00 45.00 H new ATOM 0 HB2 MET A 34 -11.797 -2.771 8.021 1.00 73.22 H new ATOM 0 HB3 MET A 34 -13.107 -3.597 8.841 1.00 73.22 H new ATOM 0 HG2 MET A 34 -14.389 -1.490 9.016 1.00 23.14 H new ATOM 0 HG3 MET A 34 -13.052 -0.582 8.337 1.00 23.14 H new ATOM 0 HE1 MET A 34 -16.189 -1.097 5.745 1.00 45.51 H new ATOM 0 HE2 MET A 34 -16.331 -1.405 7.492 1.00 45.51 H new ATOM 0 HE3 MET A 34 -15.492 0.053 6.911 1.00 45.51 H new ATOM 462 N ALA A 35 -9.824 -3.328 10.606 1.00 75.51 N ATOM 463 CA ALA A 35 -8.929 -4.380 11.057 1.00 61.35 C ATOM 464 C ALA A 35 -8.485 -4.087 12.491 1.00 51.51 C ATOM 465 O ALA A 35 -8.425 -2.928 12.901 1.00 21.40 O ATOM 466 CB ALA A 35 -7.747 -4.492 10.092 1.00 63.42 C ATOM 0 H ALA A 35 -9.358 -2.479 10.286 1.00 75.51 H new ATOM 0 HA ALA A 35 -9.440 -5.343 11.061 1.00 61.35 H new ATOM 0 HB1 ALA A 35 -7.075 -5.281 10.430 1.00 63.42 H new ATOM 0 HB2 ALA A 35 -8.114 -4.730 9.094 1.00 63.42 H new ATOM 0 HB3 ALA A 35 -7.209 -3.544 10.064 1.00 63.42 H new