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 -26:sc= 0.15 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.127 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -29.107 -10.045 -46.027 1.00 0.00 N ATOM 22 CA THR A 3 -29.787 -11.031 -45.195 1.00 0.00 C ATOM 23 C THR A 3 -30.542 -12.034 -46.062 1.00 0.00 C ATOM 24 O THR A 3 -31.750 -12.212 -45.913 1.00 0.00 O ATOM 25 CB THR A 3 -30.765 -10.332 -44.250 1.00 0.00 C ATOM 26 OG1 THR A 3 -31.676 -9.550 -45.008 1.00 0.00 O ATOM 27 CG2 THR A 3 -29.992 -9.430 -43.288 1.00 0.00 C ATOM 0 HA THR A 3 -29.037 -11.565 -44.611 1.00 0.00 H new ATOM 0 HB THR A 3 -31.316 -11.079 -43.679 1.00 0.00 H new ATOM 0 HG1 THR A 3 -31.260 -9.296 -45.858 1.00 0.00 H new ATOM 0 HG21 THR A 3 -30.690 -8.932 -42.615 1.00 0.00 H new ATOM 0 HG22 THR A 3 -29.294 -10.032 -42.706 1.00 0.00 H new ATOM 0 HG23 THR A 3 -29.440 -8.681 -43.856 1.00 0.00 H new ATOM 35 N THR A 4 -29.821 -12.687 -46.968 1.00 0.00 N ATOM 36 CA THR A 4 -30.434 -13.670 -47.854 1.00 0.00 C ATOM 37 C THR A 4 -29.422 -14.742 -48.247 1.00 0.00 C ATOM 38 O THR A 4 -28.340 -14.830 -47.666 1.00 0.00 O ATOM 39 CB THR A 4 -30.965 -12.980 -49.113 1.00 0.00 C ATOM 40 OG1 THR A 4 -31.015 -11.577 -48.896 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.367 -13.501 -49.430 1.00 0.00 C ATOM 0 H THR A 4 -28.819 -12.555 -47.107 1.00 0.00 H new ATOM 0 HA THR A 4 -31.260 -14.144 -47.324 1.00 0.00 H new ATOM 0 HB THR A 4 -30.303 -13.194 -49.952 1.00 0.00 H new ATOM 0 HG1 THR A 4 -31.353 -11.133 -49.702 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.744 -13.009 -50.327 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.326 -14.577 -49.597 1.00 0.00 H new ATOM 0 HG23 THR A 4 -33.032 -13.289 -48.593 1.00 0.00 H new ATOM 49 N THR A 5 -29.781 -15.552 -49.237 1.00 0.00 N ATOM 50 CA THR A 5 -28.895 -16.616 -49.698 1.00 0.00 C ATOM 51 C THR A 5 -29.085 -16.860 -51.192 1.00 0.00 C ATOM 52 O THR A 5 -30.132 -16.545 -51.757 1.00 0.00 O ATOM 53 CB THR A 5 -29.185 -17.907 -48.928 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.560 -18.202 -49.044 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.843 -17.716 -47.449 1.00 0.00 C ATOM 0 H THR A 5 -30.671 -15.494 -49.732 1.00 0.00 H new ATOM 0 HA THR A 5 -27.865 -16.309 -49.519 1.00 0.00 H new ATOM 0 HB THR A 5 -28.584 -18.719 -49.336 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.760 -19.028 -48.556 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.051 -18.638 -46.905 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.787 -17.467 -47.349 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.447 -16.908 -47.037 1.00 0.00 H new ATOM 62 N PRO A 6 -28.091 -17.414 -51.832 1.00 0.00 N ATOM 63 CA PRO A 6 -28.122 -17.690 -53.293 1.00 0.00 C ATOM 64 C PRO A 6 -29.448 -18.308 -53.730 1.00 0.00 C ATOM 65 O PRO A 6 -30.054 -19.086 -52.994 1.00 0.00 O ATOM 66 CB PRO A 6 -26.962 -18.672 -53.523 1.00 0.00 C ATOM 67 CG PRO A 6 -26.323 -18.916 -52.187 1.00 0.00 C ATOM 68 CD PRO A 6 -26.827 -17.837 -51.232 1.00 0.00 C ATOM 0 HA PRO A 6 -28.023 -16.774 -53.876 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.326 -19.605 -53.953 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.240 -18.258 -54.226 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.580 -19.908 -51.815 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.237 -18.878 -52.269 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.972 -18.228 -50.225 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.123 -17.009 -51.154 1.00 0.00 H new ATOM 76 N LEU A 7 -29.892 -17.955 -54.933 1.00 0.00 N ATOM 77 CA LEU A 7 -31.145 -18.482 -55.458 1.00 0.00 C ATOM 78 C LEU A 7 -30.997 -19.957 -55.818 1.00 0.00 C ATOM 79 O LEU A 7 -29.955 -20.564 -55.571 1.00 0.00 O ATOM 80 CB LEU A 7 -31.565 -17.692 -56.699 1.00 0.00 C ATOM 81 CG LEU A 7 -32.209 -16.373 -56.272 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.300 -15.663 -55.267 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.405 -15.480 -57.499 1.00 0.00 C ATOM 0 H LEU A 7 -29.406 -17.311 -55.557 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.910 -18.382 -54.688 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.698 -17.498 -57.330 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.267 -18.276 -57.294 1.00 0.00 H new ATOM 0 HG LEU A 7 -33.175 -16.574 -55.810 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.759 -14.722 -54.962 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -31.159 -16.298 -54.392 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -30.334 -15.462 -55.729 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -32.864 -14.539 -57.195 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -31.438 -15.279 -57.961 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.052 -15.984 -58.216 1.00 0.00 H new