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 Set 1.1: A 3 THR OG1 : rot -30:sc= 0.098 USER MOD Set 1.2: 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 -29.244 -9.759 -46.876 1.00 0.00 N ATOM 22 CA THR A 3 -30.702 -9.742 -46.923 1.00 0.00 C ATOM 23 C THR A 3 -31.221 -10.843 -47.842 1.00 0.00 C ATOM 24 O THR A 3 -32.424 -10.948 -48.082 1.00 0.00 O ATOM 25 CB THR A 3 -31.191 -8.382 -47.425 1.00 0.00 C ATOM 26 OG1 THR A 3 -30.659 -8.138 -48.720 1.00 0.00 O ATOM 27 CG2 THR A 3 -30.731 -7.284 -46.466 1.00 0.00 C ATOM 0 HA THR A 3 -31.082 -9.916 -45.916 1.00 0.00 H new ATOM 0 HB THR A 3 -32.280 -8.383 -47.473 1.00 0.00 H new ATOM 0 HG1 THR A 3 -29.792 -8.587 -48.808 1.00 0.00 H new ATOM 0 HG21 THR A 3 -31.081 -6.316 -46.826 1.00 0.00 H new ATOM 0 HG22 THR A 3 -31.142 -7.472 -45.474 1.00 0.00 H new ATOM 0 HG23 THR A 3 -29.642 -7.280 -46.413 1.00 0.00 H new ATOM 35 N THR A 4 -30.306 -11.661 -48.353 1.00 0.00 N ATOM 36 CA THR A 4 -30.684 -12.751 -49.244 1.00 0.00 C ATOM 37 C THR A 4 -29.701 -13.910 -49.121 1.00 0.00 C ATOM 38 O THR A 4 -28.788 -13.877 -48.295 1.00 0.00 O ATOM 39 CB THR A 4 -30.714 -12.257 -50.692 1.00 0.00 C ATOM 40 OG1 THR A 4 -30.050 -11.003 -50.776 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.164 -12.099 -51.151 1.00 0.00 C ATOM 0 H THR A 4 -29.306 -11.591 -48.167 1.00 0.00 H new ATOM 0 HA THR A 4 -31.677 -13.099 -48.959 1.00 0.00 H new ATOM 0 HB THR A 4 -30.210 -12.981 -51.333 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.067 -10.686 -51.703 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.183 -11.747 -52.182 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.673 -13.061 -51.086 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.671 -11.376 -50.512 1.00 0.00 H new ATOM 49 N THR A 5 -29.892 -14.933 -49.948 1.00 0.00 N ATOM 50 CA THR A 5 -29.015 -16.099 -49.920 1.00 0.00 C ATOM 51 C THR A 5 -28.883 -16.702 -51.315 1.00 0.00 C ATOM 52 O THR A 5 -29.755 -16.525 -52.166 1.00 0.00 O ATOM 53 CB THR A 5 -29.572 -17.149 -48.957 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.938 -17.352 -49.252 1.00 0.00 O ATOM 55 CG2 THR A 5 -29.447 -16.652 -47.517 1.00 0.00 C ATOM 0 H THR A 5 -30.640 -14.979 -50.640 1.00 0.00 H new ATOM 0 HA THR A 5 -28.030 -15.782 -49.579 1.00 0.00 H new ATOM 0 HB THR A 5 -29.014 -18.078 -49.068 1.00 0.00 H new ATOM 0 HG1 THR A 5 -31.308 -18.025 -48.643 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.845 -17.404 -46.837 1.00 0.00 H new ATOM 0 HG22 THR A 5 -28.398 -16.472 -47.284 1.00 0.00 H new ATOM 0 HG23 THR A 5 -30.009 -15.725 -47.402 1.00 0.00 H new ATOM 62 N PRO A 6 -27.812 -17.407 -51.556 1.00 0.00 N ATOM 63 CA PRO A 6 -27.545 -18.053 -52.869 1.00 0.00 C ATOM 64 C PRO A 6 -28.782 -18.756 -53.422 1.00 0.00 C ATOM 65 O PRO A 6 -29.286 -19.708 -52.824 1.00 0.00 O ATOM 66 CB PRO A 6 -26.426 -19.066 -52.579 1.00 0.00 C ATOM 67 CG PRO A 6 -26.105 -18.958 -51.117 1.00 0.00 C ATOM 68 CD PRO A 6 -26.735 -17.666 -50.603 1.00 0.00 C ATOM 0 HA PRO A 6 -27.265 -17.321 -53.627 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.747 -20.077 -52.830 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.545 -18.852 -53.184 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.497 -19.818 -50.574 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.026 -18.947 -50.961 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.116 -17.782 -49.588 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.014 -16.849 -50.581 1.00 0.00 H new ATOM 76 N LEU A 7 -29.265 -18.282 -54.565 1.00 0.00 N ATOM 77 CA LEU A 7 -30.445 -18.872 -55.187 1.00 0.00 C ATOM 78 C LEU A 7 -30.112 -20.234 -55.785 1.00 0.00 C ATOM 79 O LEU A 7 -29.031 -20.432 -56.340 1.00 0.00 O ATOM 80 CB LEU A 7 -30.974 -17.946 -56.285 1.00 0.00 C ATOM 81 CG LEU A 7 -32.169 -18.605 -56.976 1.00 0.00 C ATOM 82 CD1 LEU A 7 -33.281 -17.573 -57.170 1.00 0.00 C ATOM 83 CD2 LEU A 7 -31.733 -19.145 -58.340 1.00 0.00 C ATOM 0 H LEU A 7 -28.862 -17.497 -55.077 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.210 -19.002 -54.421 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -31.271 -16.989 -55.856 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -30.188 -17.740 -57.012 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.538 -19.425 -56.359 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -34.132 -18.043 -57.662 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -33.592 -17.186 -56.199 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -32.913 -16.753 -57.787 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -32.583 -19.615 -58.834 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -31.364 -18.324 -58.955 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -30.940 -19.881 -58.204 1.00 0.00 H new