USER MOD reduce.3.24.130724 H: found=0, std=0, add=31, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 32 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 4 THR OG1 : rot -62:sc= 0.607 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.102 USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 -54.623 -71.618 -36.685 1.00 0.00 N ATOM 35 CA THR A 4 -54.445 -71.896 -35.264 1.00 0.00 C ATOM 36 C THR A 4 -55.752 -72.379 -34.644 1.00 0.00 C ATOM 37 O THR A 4 -56.468 -71.609 -34.003 1.00 0.00 O ATOM 38 CB THR A 4 -53.971 -70.633 -34.541 1.00 0.00 C ATOM 39 OG1 THR A 4 -54.165 -70.789 -33.143 1.00 0.00 O ATOM 40 CG2 THR A 4 -54.769 -69.427 -35.038 1.00 0.00 C ATOM 0 HA THR A 4 -53.695 -72.680 -35.157 1.00 0.00 H new ATOM 0 HB THR A 4 -52.912 -70.473 -34.746 1.00 0.00 H new ATOM 0 HG1 THR A 4 -55.120 -70.904 -32.956 1.00 0.00 H new ATOM 0 HG21 THR A 4 -54.430 -68.529 -34.522 1.00 0.00 H new ATOM 0 HG22 THR A 4 -54.618 -69.308 -36.111 1.00 0.00 H new ATOM 0 HG23 THR A 4 -55.829 -69.583 -34.836 1.00 0.00 H new ATOM 48 N THR A 5 -56.057 -73.657 -34.840 1.00 0.00 N ATOM 49 CA THR A 5 -57.282 -74.233 -34.294 1.00 0.00 C ATOM 50 C THR A 5 -57.106 -74.562 -32.815 1.00 0.00 C ATOM 51 O THR A 5 -55.990 -74.780 -32.344 1.00 0.00 O ATOM 52 CB THR A 5 -57.649 -75.504 -35.062 1.00 0.00 C ATOM 53 OG1 THR A 5 -56.468 -76.100 -35.581 1.00 0.00 O ATOM 54 CG2 THR A 5 -58.593 -75.153 -36.213 1.00 0.00 C ATOM 0 H THR A 5 -55.479 -74.310 -35.368 1.00 0.00 H new ATOM 0 HA THR A 5 -58.084 -73.502 -34.399 1.00 0.00 H new ATOM 0 HB THR A 5 -58.145 -76.204 -34.389 1.00 0.00 H new ATOM 0 HG1 THR A 5 -56.702 -76.915 -36.072 1.00 0.00 H new ATOM 0 HG21 THR A 5 -58.854 -76.060 -36.759 1.00 0.00 H new ATOM 0 HG22 THR A 5 -59.499 -74.697 -35.814 1.00 0.00 H new ATOM 0 HG23 THR A 5 -58.100 -74.452 -36.887 1.00 0.00 H new ATOM 62 N PRO A 6 -58.187 -74.603 -32.085 1.00 0.00 N ATOM 63 CA PRO A 6 -58.171 -74.905 -30.629 1.00 0.00 C ATOM 64 C PRO A 6 -57.262 -76.087 -30.301 1.00 0.00 C ATOM 65 O PRO A 6 -57.562 -77.229 -30.647 1.00 0.00 O ATOM 66 CB PRO A 6 -59.634 -75.233 -30.289 1.00 0.00 C ATOM 67 CG PRO A 6 -60.419 -75.107 -31.562 1.00 0.00 C ATOM 68 CD PRO A 6 -59.545 -74.362 -32.569 1.00 0.00 C ATOM 0 HA PRO A 6 -57.780 -74.069 -30.050 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -59.719 -76.241 -29.882 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -60.016 -74.550 -29.531 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -60.690 -76.091 -31.944 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -61.349 -74.566 -31.387 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -59.684 -74.743 -33.581 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -59.779 -73.298 -32.594 1.00 0.00 H new ATOM 76 N LEU A 7 -56.149 -75.803 -29.631 1.00 0.00 N ATOM 77 CA LEU A 7 -55.204 -76.850 -29.262 1.00 0.00 C ATOM 78 C LEU A 7 -55.730 -77.655 -28.078 1.00 0.00 C ATOM 79 O LEU A 7 -55.586 -78.876 -28.032 1.00 0.00 O ATOM 80 CB LEU A 7 -53.853 -76.230 -28.900 1.00 0.00 C ATOM 81 CG LEU A 7 -52.726 -77.155 -29.360 1.00 0.00 C ATOM 82 CD1 LEU A 7 -51.376 -76.553 -28.966 1.00 0.00 C ATOM 83 CD2 LEU A 7 -52.886 -78.523 -28.693 1.00 0.00 C ATOM 0 H LEU A 7 -55.881 -74.864 -29.335 1.00 0.00 H new ATOM 0 HA LEU A 7 -55.081 -77.518 -30.114 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -53.751 -75.253 -29.373 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -53.791 -76.071 -27.823 1.00 0.00 H new ATOM 0 HG LEU A 7 -52.770 -77.269 -30.443 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -50.573 -77.213 -29.294 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -51.260 -75.578 -29.439 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -51.331 -76.438 -27.883 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -52.083 -79.183 -29.020 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -52.842 -78.407 -27.610 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -53.847 -78.954 -28.973 1.00 0.00 H new