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 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot -50:sc= 0.0163 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -30.918 -11.395 -49.008 1.00 0.00 N ATOM 22 CA THR A 3 -30.281 -12.570 -49.592 1.00 0.00 C ATOM 23 C THR A 3 -28.850 -12.712 -49.085 1.00 0.00 C ATOM 24 O THR A 3 -28.094 -11.741 -49.052 1.00 0.00 O ATOM 25 CB THR A 3 -30.277 -12.458 -51.118 1.00 0.00 C ATOM 26 OG1 THR A 3 -31.553 -12.825 -51.622 1.00 0.00 O ATOM 27 CG2 THR A 3 -29.210 -13.389 -51.697 1.00 0.00 C ATOM 0 HA THR A 3 -30.848 -13.453 -49.295 1.00 0.00 H new ATOM 0 HB THR A 3 -30.054 -11.431 -51.406 1.00 0.00 H new ATOM 0 HG1 THR A 3 -31.552 -12.752 -52.599 1.00 0.00 H new ATOM 0 HG21 THR A 3 -29.208 -13.309 -52.784 1.00 0.00 H new ATOM 0 HG22 THR A 3 -28.231 -13.106 -51.310 1.00 0.00 H new ATOM 0 HG23 THR A 3 -29.430 -14.417 -51.410 1.00 0.00 H new ATOM 35 N THR A 4 -28.485 -13.928 -48.691 1.00 0.00 N ATOM 36 CA THR A 4 -27.141 -14.184 -48.185 1.00 0.00 C ATOM 37 C THR A 4 -26.728 -15.625 -48.467 1.00 0.00 C ATOM 38 O THR A 4 -25.732 -16.112 -47.932 1.00 0.00 O ATOM 39 CB THR A 4 -27.093 -13.923 -46.677 1.00 0.00 C ATOM 40 OG1 THR A 4 -25.765 -13.586 -46.299 1.00 0.00 O ATOM 41 CG2 THR A 4 -27.537 -15.179 -45.926 1.00 0.00 C ATOM 0 H THR A 4 -29.095 -14.745 -48.712 1.00 0.00 H new ATOM 0 HA THR A 4 -26.448 -13.513 -48.692 1.00 0.00 H new ATOM 0 HB THR A 4 -27.762 -13.099 -46.428 1.00 0.00 H new ATOM 0 HG1 THR A 4 -25.144 -14.255 -46.656 1.00 0.00 H new ATOM 0 HG21 THR A 4 -27.503 -14.992 -44.853 1.00 0.00 H new ATOM 0 HG22 THR A 4 -28.555 -15.436 -46.217 1.00 0.00 H new ATOM 0 HG23 THR A 4 -26.870 -16.005 -46.172 1.00 0.00 H new ATOM 49 N THR A 5 -27.499 -16.301 -49.312 1.00 0.00 N ATOM 50 CA THR A 5 -27.205 -17.688 -49.655 1.00 0.00 C ATOM 51 C THR A 5 -27.709 -18.011 -51.058 1.00 0.00 C ATOM 52 O THR A 5 -28.582 -17.326 -51.590 1.00 0.00 O ATOM 53 CB THR A 5 -27.867 -18.628 -48.644 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.095 -18.062 -48.240 1.00 0.00 O ATOM 55 CG2 THR A 5 -26.968 -18.786 -47.417 1.00 0.00 C ATOM 0 H THR A 5 -28.325 -15.915 -49.769 1.00 0.00 H new ATOM 0 HA THR A 5 -26.124 -17.828 -49.628 1.00 0.00 H new ATOM 0 HB THR A 5 -28.028 -19.604 -49.102 1.00 0.00 H new ATOM 0 HG1 THR A 5 -29.531 -18.655 -47.593 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.444 -19.456 -46.701 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.008 -19.203 -47.721 1.00 0.00 H new ATOM 0 HG23 THR A 5 -26.811 -17.812 -46.953 1.00 0.00 H new ATOM 62 N PRO A 6 -27.173 -19.040 -51.658 1.00 0.00 N ATOM 63 CA PRO A 6 -27.562 -19.473 -53.026 1.00 0.00 C ATOM 64 C PRO A 6 -29.077 -19.475 -53.216 1.00 0.00 C ATOM 65 O PRO A 6 -29.749 -20.460 -52.914 1.00 0.00 O ATOM 66 CB PRO A 6 -26.996 -20.896 -53.153 1.00 0.00 C ATOM 67 CG PRO A 6 -26.313 -21.214 -51.856 1.00 0.00 C ATOM 68 CD PRO A 6 -26.135 -19.902 -51.096 1.00 0.00 C ATOM 0 HA PRO A 6 -27.176 -18.795 -53.787 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.793 -21.611 -53.355 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.294 -20.959 -53.984 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.907 -21.917 -51.272 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.347 -21.686 -52.037 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.265 -20.039 -50.022 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.140 -19.483 -51.246 1.00 0.00 H new ATOM 76 N LEU A 7 -29.606 -18.363 -53.720 1.00 0.00 N ATOM 77 CA LEU A 7 -31.042 -18.247 -53.944 1.00 0.00 C ATOM 78 C LEU A 7 -31.468 -19.093 -55.139 1.00 0.00 C ATOM 79 O LEU A 7 -30.685 -19.887 -55.660 1.00 0.00 O ATOM 80 CB LEU A 7 -31.414 -16.784 -54.195 1.00 0.00 C ATOM 81 CG LEU A 7 -30.693 -16.281 -55.446 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.718 -15.991 -56.544 1.00 0.00 C ATOM 83 CD2 LEU A 7 -29.931 -14.996 -55.110 1.00 0.00 C ATOM 0 H LEU A 7 -29.067 -17.537 -53.979 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.560 -18.607 -53.055 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.492 -16.689 -54.321 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.138 -16.175 -53.334 1.00 0.00 H new ATOM 0 HG LEU A 7 -29.993 -17.041 -55.794 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.204 -15.632 -57.436 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -32.264 -16.904 -56.782 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -32.417 -15.230 -56.197 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -29.416 -14.635 -56.000 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -30.633 -14.237 -54.764 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -29.201 -15.200 -54.326 1.00 0.00 H new