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 -8:sc= 0.845 USER MOD Single : 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 -30.597 -10.604 -47.507 1.00 0.00 N ATOM 22 CA THR A 3 -30.368 -11.892 -46.860 1.00 0.00 C ATOM 23 C THR A 3 -30.844 -13.032 -47.754 1.00 0.00 C ATOM 24 O THR A 3 -32.037 -13.330 -47.813 1.00 0.00 O ATOM 25 CB THR A 3 -31.109 -11.944 -45.523 1.00 0.00 C ATOM 26 OG1 THR A 3 -31.875 -10.757 -45.361 1.00 0.00 O ATOM 27 CG2 THR A 3 -30.100 -12.062 -44.380 1.00 0.00 C ATOM 0 HA THR A 3 -29.298 -12.005 -46.686 1.00 0.00 H new ATOM 0 HB THR A 3 -31.771 -12.810 -45.509 1.00 0.00 H new ATOM 0 HG1 THR A 3 -31.649 -10.122 -46.073 1.00 0.00 H new ATOM 0 HG21 THR A 3 -30.631 -12.099 -43.429 1.00 0.00 H new ATOM 0 HG22 THR A 3 -29.514 -12.973 -44.504 1.00 0.00 H new ATOM 0 HG23 THR A 3 -29.435 -11.199 -44.391 1.00 0.00 H new ATOM 35 N THR A 4 -29.904 -13.666 -48.447 1.00 0.00 N ATOM 36 CA THR A 4 -30.240 -14.773 -49.335 1.00 0.00 C ATOM 37 C THR A 4 -29.075 -15.752 -49.435 1.00 0.00 C ATOM 38 O THR A 4 -28.023 -15.545 -48.829 1.00 0.00 O ATOM 39 CB THR A 4 -30.581 -14.240 -50.729 1.00 0.00 C ATOM 40 OG1 THR A 4 -31.567 -15.072 -51.324 1.00 0.00 O ATOM 41 CG2 THR A 4 -29.323 -14.235 -51.597 1.00 0.00 C ATOM 0 H THR A 4 -28.911 -13.435 -48.412 1.00 0.00 H new ATOM 0 HA THR A 4 -31.104 -15.294 -48.924 1.00 0.00 H new ATOM 0 HB THR A 4 -30.965 -13.223 -50.646 1.00 0.00 H new ATOM 0 HG1 THR A 4 -31.788 -14.731 -52.216 1.00 0.00 H new ATOM 0 HG21 THR A 4 -29.567 -13.855 -52.589 1.00 0.00 H new ATOM 0 HG22 THR A 4 -28.568 -13.596 -51.140 1.00 0.00 H new ATOM 0 HG23 THR A 4 -28.936 -15.250 -51.682 1.00 0.00 H new ATOM 49 N THR A 5 -29.269 -16.820 -50.202 1.00 0.00 N ATOM 50 CA THR A 5 -28.228 -17.827 -50.371 1.00 0.00 C ATOM 51 C THR A 5 -28.328 -18.475 -51.748 1.00 0.00 C ATOM 52 O THR A 5 -29.385 -18.459 -52.379 1.00 0.00 O ATOM 53 CB THR A 5 -28.356 -18.900 -49.288 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.717 -19.024 -48.937 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.562 -18.485 -48.049 1.00 0.00 C ATOM 0 H THR A 5 -30.131 -17.010 -50.713 1.00 0.00 H new ATOM 0 HA THR A 5 -27.258 -17.337 -50.282 1.00 0.00 H new ATOM 0 HB THR A 5 -27.969 -19.847 -49.664 1.00 0.00 H new ATOM 0 HG1 THR A 5 -29.815 -19.710 -48.244 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.657 -19.253 -47.282 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.511 -18.365 -48.314 1.00 0.00 H new ATOM 0 HG23 THR A 5 -27.950 -17.541 -47.667 1.00 0.00 H new ATOM 62 N PRO A 6 -27.250 -19.041 -52.217 1.00 0.00 N ATOM 63 CA PRO A 6 -27.198 -19.709 -53.545 1.00 0.00 C ATOM 64 C PRO A 6 -28.414 -20.598 -53.787 1.00 0.00 C ATOM 65 O PRO A 6 -28.298 -21.822 -53.849 1.00 0.00 O ATOM 66 CB PRO A 6 -25.910 -20.548 -53.502 1.00 0.00 C ATOM 67 CG PRO A 6 -25.287 -20.326 -52.154 1.00 0.00 C ATOM 68 CD PRO A 6 -25.961 -19.105 -51.531 1.00 0.00 C ATOM 0 HA PRO A 6 -27.204 -18.984 -54.359 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.132 -21.604 -53.655 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.227 -20.248 -54.297 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.422 -21.203 -51.521 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.213 -20.164 -52.250 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.084 -19.220 -50.454 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.376 -18.199 -51.690 1.00 0.00 H new ATOM 76 N LEU A 7 -29.580 -19.973 -53.921 1.00 0.00 N ATOM 77 CA LEU A 7 -30.812 -20.718 -54.156 1.00 0.00 C ATOM 78 C LEU A 7 -31.945 -19.772 -54.538 1.00 0.00 C ATOM 79 O LEU A 7 -33.049 -19.862 -54.001 1.00 0.00 O ATOM 80 CB LEU A 7 -31.197 -21.499 -52.899 1.00 0.00 C ATOM 81 CG LEU A 7 -32.087 -22.682 -53.285 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.215 -23.905 -53.571 1.00 0.00 C ATOM 83 CD2 LEU A 7 -33.043 -22.997 -52.132 1.00 0.00 C ATOM 0 H LEU A 7 -29.697 -18.961 -53.871 1.00 0.00 H new ATOM 0 HA LEU A 7 -30.643 -21.414 -54.978 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.301 -21.855 -52.391 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.722 -20.848 -52.200 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.661 -22.429 -54.176 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.849 -24.748 -53.846 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -30.533 -23.682 -54.391 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -30.641 -24.159 -52.680 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -33.678 -23.840 -52.406 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.468 -23.250 -51.241 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.665 -22.126 -51.927 1.00 0.00 H new