USER MOD reduce.3.24.130724 H: found=0, std=0, add=38, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 38 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 3 THR OG1 : rot 180:sc= -0.461! USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -29.553 -11.073 -46.984 1.00 0.00 N ATOM 22 CA THR A 3 -28.544 -11.138 -48.034 1.00 0.00 C ATOM 23 C THR A 3 -28.952 -12.143 -49.107 1.00 0.00 C ATOM 24 O THR A 3 -30.095 -12.146 -49.564 1.00 0.00 O ATOM 25 CB THR A 3 -27.195 -11.547 -47.437 1.00 0.00 C ATOM 26 OG1 THR A 3 -27.216 -12.932 -47.128 1.00 0.00 O ATOM 27 CG2 THR A 3 -26.933 -10.741 -46.163 1.00 0.00 C ATOM 0 HA THR A 3 -28.456 -10.152 -48.490 1.00 0.00 H new ATOM 0 HB THR A 3 -26.403 -11.348 -48.159 1.00 0.00 H new ATOM 0 HG1 THR A 3 -26.352 -13.195 -46.747 1.00 0.00 H new ATOM 0 HG21 THR A 3 -25.972 -11.033 -45.739 1.00 0.00 H new ATOM 0 HG22 THR A 3 -26.916 -9.678 -46.402 1.00 0.00 H new ATOM 0 HG23 THR A 3 -27.724 -10.937 -45.439 1.00 0.00 H new ATOM 35 N THR A 4 -28.010 -12.992 -49.505 1.00 0.00 N ATOM 36 CA THR A 4 -28.284 -13.997 -50.525 1.00 0.00 C ATOM 37 C THR A 4 -27.414 -15.231 -50.309 1.00 0.00 C ATOM 38 O THR A 4 -26.362 -15.157 -49.675 1.00 0.00 O ATOM 39 CB THR A 4 -28.013 -13.417 -51.916 1.00 0.00 C ATOM 40 OG1 THR A 4 -26.778 -12.713 -51.900 1.00 0.00 O ATOM 41 CG2 THR A 4 -29.142 -12.461 -52.302 1.00 0.00 C ATOM 0 H THR A 4 -27.058 -13.005 -49.140 1.00 0.00 H new ATOM 0 HA THR A 4 -29.332 -14.287 -50.450 1.00 0.00 H new ATOM 0 HB THR A 4 -27.962 -14.226 -52.644 1.00 0.00 H new ATOM 0 HG1 THR A 4 -26.601 -12.342 -52.790 1.00 0.00 H new ATOM 0 HG21 THR A 4 -28.947 -12.049 -53.292 1.00 0.00 H new ATOM 0 HG22 THR A 4 -30.089 -13.001 -52.313 1.00 0.00 H new ATOM 0 HG23 THR A 4 -29.196 -11.650 -51.576 1.00 0.00 H new ATOM 49 N THR A 5 -27.862 -16.364 -50.839 1.00 0.00 N ATOM 50 CA THR A 5 -27.116 -17.610 -50.698 1.00 0.00 C ATOM 51 C THR A 5 -27.342 -18.511 -51.907 1.00 0.00 C ATOM 52 O THR A 5 -28.329 -18.364 -52.628 1.00 0.00 O ATOM 53 CB THR A 5 -27.554 -18.339 -49.425 1.00 0.00 C ATOM 54 OG1 THR A 5 -28.871 -17.944 -49.110 1.00 0.00 O ATOM 55 CG2 THR A 5 -26.633 -17.957 -48.265 1.00 0.00 C ATOM 0 H THR A 5 -28.731 -16.446 -51.366 1.00 0.00 H new ATOM 0 HA THR A 5 -26.055 -17.371 -50.633 1.00 0.00 H new ATOM 0 HB THR A 5 -27.505 -19.416 -49.586 1.00 0.00 H new ATOM 0 HG1 THR A 5 -29.165 -18.405 -48.297 1.00 0.00 H new ATOM 0 HG21 THR A 5 -26.950 -18.479 -47.362 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.608 -18.239 -48.506 1.00 0.00 H new ATOM 0 HG23 THR A 5 -26.684 -16.881 -48.099 1.00 0.00 H new ATOM 62 N PRO A 6 -26.448 -19.434 -52.134 1.00 0.00 N ATOM 63 CA PRO A 6 -26.528 -20.374 -53.283 1.00 0.00 C ATOM 64 C PRO A 6 -27.935 -20.939 -53.463 1.00 0.00 C ATOM 65 O PRO A 6 -28.226 -22.055 -53.034 1.00 0.00 O ATOM 66 CB PRO A 6 -25.532 -21.492 -52.934 1.00 0.00 C ATOM 67 CG PRO A 6 -24.932 -21.145 -51.603 1.00 0.00 C ATOM 68 CD PRO A 6 -25.261 -19.681 -51.318 1.00 0.00 C ATOM 0 HA PRO A 6 -26.293 -19.878 -54.225 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.036 -22.458 -52.890 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.758 -21.571 -53.697 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.336 -21.788 -50.821 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -23.853 -21.300 -51.617 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.459 -19.513 -50.259 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -24.438 -19.023 -51.597 1.00 0.00 H new ATOM 76 N LEU A 7 -28.802 -20.161 -54.102 1.00 0.00 N ATOM 77 CA LEU A 7 -30.173 -20.596 -54.341 1.00 0.00 C ATOM 78 C LEU A 7 -30.860 -19.679 -55.347 1.00 0.00 C ATOM 79 O LEU A 7 -30.215 -19.127 -56.240 1.00 0.00 O ATOM 80 CB LEU A 7 -30.958 -20.595 -53.028 1.00 0.00 C ATOM 81 CG LEU A 7 -32.066 -21.647 -53.094 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.521 -22.995 -52.618 1.00 0.00 C ATOM 83 CD2 LEU A 7 -33.227 -21.221 -52.193 1.00 0.00 C ATOM 0 H LEU A 7 -28.582 -19.232 -54.462 1.00 0.00 H new ATOM 0 HA LEU A 7 -30.147 -21.607 -54.748 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.290 -20.807 -52.193 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.388 -19.609 -52.850 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.417 -21.740 -54.122 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -32.311 -23.744 -52.665 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -30.693 -23.300 -53.259 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -31.169 -22.903 -51.590 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -34.017 -21.970 -52.239 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.875 -21.128 -51.166 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.617 -20.261 -52.531 1.00 0.00 H new