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 39:sc= 0.457 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.119 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -30.679 -10.706 -46.476 1.00 0.00 N ATOM 22 CA THR A 3 -30.181 -12.065 -46.290 1.00 0.00 C ATOM 23 C THR A 3 -30.545 -12.937 -47.488 1.00 0.00 C ATOM 24 O THR A 3 -31.722 -13.150 -47.778 1.00 0.00 O ATOM 25 CB THR A 3 -30.777 -12.671 -45.017 1.00 0.00 C ATOM 26 OG1 THR A 3 -30.809 -11.683 -43.996 1.00 0.00 O ATOM 27 CG2 THR A 3 -29.917 -13.851 -44.561 1.00 0.00 C ATOM 0 HA THR A 3 -29.096 -12.025 -46.199 1.00 0.00 H new ATOM 0 HB THR A 3 -31.790 -13.020 -45.219 1.00 0.00 H new ATOM 0 HG1 THR A 3 -31.062 -10.819 -44.384 1.00 0.00 H new ATOM 0 HG21 THR A 3 -30.342 -14.282 -43.654 1.00 0.00 H new ATOM 0 HG22 THR A 3 -29.892 -14.608 -45.345 1.00 0.00 H new ATOM 0 HG23 THR A 3 -28.903 -13.505 -44.358 1.00 0.00 H new ATOM 35 N THR A 4 -29.527 -13.438 -48.180 1.00 0.00 N ATOM 36 CA THR A 4 -29.751 -14.285 -49.346 1.00 0.00 C ATOM 37 C THR A 4 -28.602 -15.273 -49.519 1.00 0.00 C ATOM 38 O THR A 4 -27.497 -15.048 -49.022 1.00 0.00 O ATOM 39 CB THR A 4 -29.879 -13.422 -50.603 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.976 -12.054 -50.228 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.132 -13.830 -51.379 1.00 0.00 C ATOM 0 H THR A 4 -28.546 -13.274 -47.956 1.00 0.00 H new ATOM 0 HA THR A 4 -30.675 -14.843 -49.194 1.00 0.00 H new ATOM 0 HB THR A 4 -29.002 -13.565 -51.234 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.057 -11.499 -51.032 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.222 -13.215 -52.274 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.057 -14.879 -51.666 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.011 -13.688 -50.751 1.00 0.00 H new ATOM 49 N THR A 5 -28.868 -16.365 -50.227 1.00 0.00 N ATOM 50 CA THR A 5 -27.848 -17.381 -50.459 1.00 0.00 C ATOM 51 C THR A 5 -28.075 -18.070 -51.801 1.00 0.00 C ATOM 52 O THR A 5 -29.185 -18.070 -52.333 1.00 0.00 O ATOM 53 CB THR A 5 -27.879 -18.420 -49.337 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.139 -18.362 -48.705 1.00 0.00 O ATOM 55 CG2 THR A 5 -26.795 -18.104 -48.307 1.00 0.00 C ATOM 0 H THR A 5 -29.775 -16.569 -50.648 1.00 0.00 H new ATOM 0 HA THR A 5 -26.873 -16.894 -50.474 1.00 0.00 H new ATOM 0 HB THR A 5 -27.704 -19.412 -49.753 1.00 0.00 H new ATOM 0 HG1 THR A 5 -29.174 -19.025 -47.984 1.00 0.00 H new ATOM 0 HG21 THR A 5 -26.822 -18.848 -47.510 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.818 -18.124 -48.789 1.00 0.00 H new ATOM 0 HG23 THR A 5 -26.971 -17.114 -47.886 1.00 0.00 H new ATOM 62 N PRO A 6 -27.045 -18.655 -52.349 1.00 0.00 N ATOM 63 CA PRO A 6 -27.109 -19.348 -53.663 1.00 0.00 C ATOM 64 C PRO A 6 -28.350 -20.231 -53.783 1.00 0.00 C ATOM 65 O PRO A 6 -28.248 -21.426 -54.059 1.00 0.00 O ATOM 66 CB PRO A 6 -25.829 -20.197 -53.713 1.00 0.00 C ATOM 67 CG PRO A 6 -25.093 -19.957 -52.428 1.00 0.00 C ATOM 68 CD PRO A 6 -25.703 -18.719 -51.774 1.00 0.00 C ATOM 0 HA PRO A 6 -27.177 -18.639 -54.488 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.071 -21.254 -53.827 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.214 -19.917 -54.568 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.180 -20.821 -51.769 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.030 -19.806 -52.617 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.736 -18.813 -50.689 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.127 -17.821 -51.999 1.00 0.00 H new ATOM 76 N LEU A 7 -29.518 -19.634 -53.572 1.00 0.00 N ATOM 77 CA LEU A 7 -30.771 -20.371 -53.673 1.00 0.00 C ATOM 78 C LEU A 7 -31.131 -20.620 -55.135 1.00 0.00 C ATOM 79 O LEU A 7 -30.924 -21.715 -55.657 1.00 0.00 O ATOM 80 CB LEU A 7 -31.896 -19.587 -52.995 1.00 0.00 C ATOM 81 CG LEU A 7 -32.986 -20.553 -52.531 1.00 0.00 C ATOM 82 CD1 LEU A 7 -33.461 -21.396 -53.715 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.421 -21.474 -51.445 1.00 0.00 C ATOM 0 H LEU A 7 -29.623 -18.648 -53.332 1.00 0.00 H new ATOM 0 HA LEU A 7 -30.646 -21.331 -53.173 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -31.503 -19.030 -52.144 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.314 -18.857 -53.689 1.00 0.00 H new ATOM 0 HG LEU A 7 -33.826 -19.986 -52.129 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -34.238 -22.084 -53.383 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -33.862 -20.742 -54.489 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -32.622 -21.963 -54.118 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -33.197 -22.164 -51.113 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -31.581 -22.040 -51.848 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -32.082 -20.875 -50.600 1.00 0.00 H new