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 -29:sc= 0.0647 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0791 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -30.333 -11.525 -47.179 1.00 0.00 N ATOM 22 CA THR A 3 -30.236 -12.946 -46.862 1.00 0.00 C ATOM 23 C THR A 3 -30.255 -13.782 -48.138 1.00 0.00 C ATOM 24 O THR A 3 -30.929 -14.810 -48.207 1.00 0.00 O ATOM 25 CB THR A 3 -31.399 -13.361 -45.959 1.00 0.00 C ATOM 26 OG1 THR A 3 -32.625 -13.170 -46.652 1.00 0.00 O ATOM 27 CG2 THR A 3 -31.390 -12.511 -44.688 1.00 0.00 C ATOM 0 HA THR A 3 -29.294 -13.120 -46.342 1.00 0.00 H new ATOM 0 HB THR A 3 -31.294 -14.412 -45.689 1.00 0.00 H new ATOM 0 HG1 THR A 3 -32.526 -12.439 -47.297 1.00 0.00 H new ATOM 0 HG21 THR A 3 -32.219 -12.808 -44.046 1.00 0.00 H new ATOM 0 HG22 THR A 3 -30.449 -12.659 -44.158 1.00 0.00 H new ATOM 0 HG23 THR A 3 -31.495 -11.459 -44.953 1.00 0.00 H new ATOM 35 N THR A 4 -29.512 -13.334 -49.144 1.00 0.00 N ATOM 36 CA THR A 4 -29.453 -14.049 -50.414 1.00 0.00 C ATOM 37 C THR A 4 -28.313 -15.064 -50.404 1.00 0.00 C ATOM 38 O THR A 4 -27.194 -14.752 -49.996 1.00 0.00 O ATOM 39 CB THR A 4 -29.246 -13.060 -51.563 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.497 -11.946 -51.096 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.605 -12.583 -52.079 1.00 0.00 C ATOM 0 H THR A 4 -28.946 -12.486 -49.106 1.00 0.00 H new ATOM 0 HA THR A 4 -30.396 -14.577 -50.555 1.00 0.00 H new ATOM 0 HB THR A 4 -28.705 -13.550 -52.372 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.362 -11.312 -51.831 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.457 -11.879 -52.897 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.179 -13.438 -52.436 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.149 -12.092 -51.272 1.00 0.00 H new ATOM 49 N THR A 5 -28.606 -16.279 -50.855 1.00 0.00 N ATOM 50 CA THR A 5 -27.600 -17.335 -50.885 1.00 0.00 C ATOM 51 C THR A 5 -27.873 -18.303 -52.032 1.00 0.00 C ATOM 52 O THR A 5 -28.996 -18.389 -52.532 1.00 0.00 O ATOM 53 CB THR A 5 -27.603 -18.098 -49.558 1.00 0.00 C ATOM 54 OG1 THR A 5 -28.904 -18.053 -49.016 1.00 0.00 O ATOM 55 CG2 THR A 5 -26.636 -17.433 -48.577 1.00 0.00 C ATOM 0 H THR A 5 -29.524 -16.556 -51.202 1.00 0.00 H new ATOM 0 HA THR A 5 -26.623 -16.876 -51.037 1.00 0.00 H new ATOM 0 HB THR A 5 -27.295 -19.130 -49.728 1.00 0.00 H new ATOM 0 HG1 THR A 5 -28.921 -18.540 -48.166 1.00 0.00 H new ATOM 0 HG21 THR A 5 -26.641 -17.979 -47.634 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.630 -17.442 -48.996 1.00 0.00 H new ATOM 0 HG23 THR A 5 -26.947 -16.403 -48.401 1.00 0.00 H new ATOM 62 N PRO A 6 -26.870 -19.025 -52.449 1.00 0.00 N ATOM 63 CA PRO A 6 -26.984 -20.005 -53.563 1.00 0.00 C ATOM 64 C PRO A 6 -28.246 -20.859 -53.446 1.00 0.00 C ATOM 65 O PRO A 6 -28.178 -22.036 -53.091 1.00 0.00 O ATOM 66 CB PRO A 6 -25.724 -20.875 -53.441 1.00 0.00 C ATOM 67 CG PRO A 6 -24.948 -20.359 -52.263 1.00 0.00 C ATOM 68 CD PRO A 6 -25.515 -18.988 -51.904 1.00 0.00 C ATOM 0 HA PRO A 6 -27.060 -19.507 -54.529 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.991 -21.922 -53.299 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.127 -20.819 -54.351 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.034 -21.042 -51.418 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -23.888 -20.284 -52.506 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.520 -18.826 -50.826 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -24.927 -18.183 -52.345 1.00 0.00 H new ATOM 76 N LEU A 7 -29.391 -20.257 -53.748 1.00 0.00 N ATOM 77 CA LEU A 7 -30.659 -20.974 -53.679 1.00 0.00 C ATOM 78 C LEU A 7 -31.767 -20.169 -54.351 1.00 0.00 C ATOM 79 O LEU A 7 -32.952 -20.408 -54.115 1.00 0.00 O ATOM 80 CB LEU A 7 -31.031 -21.238 -52.219 1.00 0.00 C ATOM 81 CG LEU A 7 -31.956 -22.453 -52.139 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.118 -23.723 -51.974 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.892 -22.302 -50.937 1.00 0.00 C ATOM 0 H LEU A 7 -29.468 -19.283 -54.041 1.00 0.00 H new ATOM 0 HA LEU A 7 -30.547 -21.924 -54.202 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.131 -21.414 -51.630 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.524 -20.364 -51.795 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.545 -22.522 -53.054 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.777 -24.589 -51.917 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -30.450 -23.831 -52.828 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -30.529 -23.654 -51.059 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -33.552 -23.168 -50.879 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.302 -22.233 -50.023 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.489 -21.397 -51.052 1.00 0.00 H new