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 18:sc= 0.807 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.147 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -29.975 -10.714 -46.814 1.00 0.00 N ATOM 22 CA THR A 3 -31.257 -11.382 -46.628 1.00 0.00 C ATOM 23 C THR A 3 -31.492 -12.409 -47.731 1.00 0.00 C ATOM 24 O THR A 3 -32.629 -12.796 -48.000 1.00 0.00 O ATOM 25 CB THR A 3 -32.389 -10.352 -46.637 1.00 0.00 C ATOM 26 OG1 THR A 3 -31.837 -9.045 -46.586 1.00 0.00 O ATOM 27 CG2 THR A 3 -33.293 -10.574 -45.424 1.00 0.00 C ATOM 0 HA THR A 3 -31.241 -11.896 -45.667 1.00 0.00 H new ATOM 0 HB THR A 3 -32.976 -10.464 -47.549 1.00 0.00 H new ATOM 0 HG1 THR A 3 -30.891 -9.079 -46.840 1.00 0.00 H new ATOM 0 HG21 THR A 3 -34.099 -9.840 -45.431 1.00 0.00 H new ATOM 0 HG22 THR A 3 -33.716 -11.578 -45.464 1.00 0.00 H new ATOM 0 HG23 THR A 3 -32.709 -10.463 -44.510 1.00 0.00 H new ATOM 35 N THR A 4 -30.409 -12.846 -48.367 1.00 0.00 N ATOM 36 CA THR A 4 -30.510 -13.829 -49.440 1.00 0.00 C ATOM 37 C THR A 4 -29.244 -14.679 -49.511 1.00 0.00 C ATOM 38 O THR A 4 -28.192 -14.288 -49.005 1.00 0.00 O ATOM 39 CB THR A 4 -30.726 -13.119 -50.778 1.00 0.00 C ATOM 40 OG1 THR A 4 -31.125 -11.776 -50.543 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.814 -13.842 -51.571 1.00 0.00 C ATOM 0 H THR A 4 -29.459 -12.538 -48.160 1.00 0.00 H new ATOM 0 HA THR A 4 -31.359 -14.480 -49.232 1.00 0.00 H new ATOM 0 HB THR A 4 -29.796 -13.128 -51.347 1.00 0.00 H new ATOM 0 HG1 THR A 4 -31.262 -11.321 -51.400 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.967 -13.335 -52.524 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.508 -14.872 -51.753 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.744 -13.835 -51.003 1.00 0.00 H new ATOM 49 N THR A 5 -29.352 -15.844 -50.142 1.00 0.00 N ATOM 50 CA THR A 5 -28.209 -16.742 -50.273 1.00 0.00 C ATOM 51 C THR A 5 -28.307 -17.548 -51.564 1.00 0.00 C ATOM 52 O THR A 5 -29.389 -17.710 -52.127 1.00 0.00 O ATOM 53 CB THR A 5 -28.151 -17.696 -49.076 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.451 -17.833 -48.543 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.235 -17.119 -47.996 1.00 0.00 C ATOM 0 H THR A 5 -30.213 -16.187 -50.568 1.00 0.00 H new ATOM 0 HA THR A 5 -27.300 -16.140 -50.301 1.00 0.00 H new ATOM 0 HB THR A 5 -27.766 -18.663 -49.400 1.00 0.00 H new ATOM 0 HG1 THR A 5 -29.428 -18.443 -47.776 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.198 -17.802 -47.147 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.232 -16.989 -48.401 1.00 0.00 H new ATOM 0 HG23 THR A 5 -27.622 -16.154 -47.668 1.00 0.00 H new ATOM 62 N PRO A 6 -27.198 -18.050 -52.035 1.00 0.00 N ATOM 63 CA PRO A 6 -27.137 -18.841 -53.293 1.00 0.00 C ATOM 64 C PRO A 6 -28.264 -19.866 -53.380 1.00 0.00 C ATOM 65 O PRO A 6 -28.025 -21.072 -53.337 1.00 0.00 O ATOM 66 CB PRO A 6 -25.769 -19.540 -53.240 1.00 0.00 C ATOM 67 CG PRO A 6 -25.112 -19.123 -51.957 1.00 0.00 C ATOM 68 CD PRO A 6 -25.880 -17.918 -51.418 1.00 0.00 C ATOM 0 HA PRO A 6 -27.255 -18.207 -54.171 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.888 -20.623 -53.278 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.157 -19.256 -54.096 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.126 -19.940 -51.236 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.066 -18.866 -52.128 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.943 -17.936 -50.330 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.400 -16.979 -51.694 1.00 0.00 H new ATOM 76 N LEU A 7 -29.494 -19.376 -53.503 1.00 0.00 N ATOM 77 CA LEU A 7 -30.651 -20.258 -53.609 1.00 0.00 C ATOM 78 C LEU A 7 -30.721 -20.884 -54.998 1.00 0.00 C ATOM 79 O LEU A 7 -30.069 -21.893 -55.268 1.00 0.00 O ATOM 80 CB LEU A 7 -31.934 -19.472 -53.335 1.00 0.00 C ATOM 81 CG LEU A 7 -33.135 -20.417 -53.401 1.00 0.00 C ATOM 82 CD1 LEU A 7 -33.090 -21.386 -52.218 1.00 0.00 C ATOM 83 CD2 LEU A 7 -34.428 -19.600 -53.341 1.00 0.00 C ATOM 0 H LEU A 7 -29.714 -18.380 -53.532 1.00 0.00 H new ATOM 0 HA LEU A 7 -30.548 -21.052 -52.870 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -31.882 -19.001 -52.353 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.046 -18.672 -54.067 1.00 0.00 H new ATOM 0 HG LEU A 7 -33.102 -20.981 -54.333 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -33.946 -22.059 -52.266 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -32.169 -21.967 -52.259 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -33.123 -20.823 -51.285 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -35.285 -20.272 -53.388 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -34.459 -19.036 -52.409 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -34.462 -18.909 -54.184 1.00 0.00 H new