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 -70:sc= 1.12 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 -30.529 -10.404 -47.512 1.00 0.00 N ATOM 22 CA THR A 3 -31.027 -11.595 -46.832 1.00 0.00 C ATOM 23 C THR A 3 -31.266 -12.721 -47.832 1.00 0.00 C ATOM 24 O THR A 3 -32.405 -13.123 -48.069 1.00 0.00 O ATOM 25 CB THR A 3 -32.332 -11.271 -46.102 1.00 0.00 C ATOM 26 OG1 THR A 3 -32.984 -12.483 -45.744 1.00 0.00 O ATOM 27 CG2 THR A 3 -33.242 -10.451 -47.017 1.00 0.00 C ATOM 0 HA THR A 3 -30.278 -11.919 -46.110 1.00 0.00 H new ATOM 0 HB THR A 3 -32.113 -10.695 -45.203 1.00 0.00 H new ATOM 0 HG1 THR A 3 -33.325 -12.922 -46.551 1.00 0.00 H new ATOM 0 HG21 THR A 3 -34.171 -10.221 -46.495 1.00 0.00 H new ATOM 0 HG22 THR A 3 -32.741 -9.523 -47.291 1.00 0.00 H new ATOM 0 HG23 THR A 3 -33.464 -11.024 -47.918 1.00 0.00 H new ATOM 35 N THR A 4 -30.184 -13.228 -48.414 1.00 0.00 N ATOM 36 CA THR A 4 -30.288 -14.309 -49.388 1.00 0.00 C ATOM 37 C THR A 4 -29.034 -15.176 -49.361 1.00 0.00 C ATOM 38 O THR A 4 -28.043 -14.833 -48.716 1.00 0.00 O ATOM 39 CB THR A 4 -30.482 -13.731 -50.792 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.572 -12.659 -50.991 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.916 -13.221 -50.941 1.00 0.00 C ATOM 0 H THR A 4 -29.232 -12.911 -48.230 1.00 0.00 H new ATOM 0 HA THR A 4 -31.148 -14.926 -49.128 1.00 0.00 H new ATOM 0 HB THR A 4 -30.296 -14.507 -51.534 1.00 0.00 H new ATOM 0 HG1 THR A 4 -29.694 -12.289 -51.890 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.054 -12.809 -51.941 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.613 -14.045 -50.789 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.105 -12.444 -50.200 1.00 0.00 H new ATOM 49 N THR A 5 -29.083 -16.301 -50.067 1.00 0.00 N ATOM 50 CA THR A 5 -27.944 -17.210 -50.119 1.00 0.00 C ATOM 51 C THR A 5 -27.902 -17.942 -51.456 1.00 0.00 C ATOM 52 O THR A 5 -28.907 -18.030 -52.160 1.00 0.00 O ATOM 53 CB THR A 5 -28.037 -18.229 -48.980 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.399 -18.454 -48.687 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.349 -17.675 -47.732 1.00 0.00 C ATOM 0 H THR A 5 -29.893 -16.604 -50.608 1.00 0.00 H new ATOM 0 HA THR A 5 -27.031 -16.625 -50.010 1.00 0.00 H new ATOM 0 HB THR A 5 -27.551 -19.158 -49.279 1.00 0.00 H new ATOM 0 HG1 THR A 5 -29.474 -19.107 -47.960 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.418 -18.404 -46.925 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.300 -17.476 -47.953 1.00 0.00 H new ATOM 0 HG23 THR A 5 -27.838 -16.749 -47.428 1.00 0.00 H new ATOM 62 N PRO A 6 -26.759 -18.463 -51.810 1.00 0.00 N ATOM 63 CA PRO A 6 -26.561 -19.189 -53.094 1.00 0.00 C ATOM 64 C PRO A 6 -27.703 -20.160 -53.383 1.00 0.00 C ATOM 65 O PRO A 6 -27.614 -21.347 -53.071 1.00 0.00 O ATOM 66 CB PRO A 6 -25.236 -19.945 -52.908 1.00 0.00 C ATOM 67 CG PRO A 6 -24.736 -19.623 -51.530 1.00 0.00 C ATOM 68 CD PRO A 6 -25.527 -18.417 -51.025 1.00 0.00 C ATOM 0 HA PRO A 6 -26.541 -18.505 -53.943 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.385 -21.019 -53.023 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.510 -19.642 -53.662 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -24.870 -20.476 -50.864 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -23.669 -19.400 -51.551 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.729 -18.489 -49.956 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -24.984 -17.486 -51.185 1.00 0.00 H new ATOM 76 N LEU A 7 -28.773 -19.647 -53.980 1.00 0.00 N ATOM 77 CA LEU A 7 -29.921 -20.480 -54.317 1.00 0.00 C ATOM 78 C LEU A 7 -30.869 -19.735 -55.250 1.00 0.00 C ATOM 79 O LEU A 7 -30.561 -18.638 -55.717 1.00 0.00 O ATOM 80 CB LEU A 7 -30.667 -20.883 -53.044 1.00 0.00 C ATOM 81 CG LEU A 7 -30.544 -22.393 -52.836 1.00 0.00 C ATOM 82 CD1 LEU A 7 -30.872 -22.737 -51.382 1.00 0.00 C ATOM 83 CD2 LEU A 7 -31.524 -23.115 -53.763 1.00 0.00 C ATOM 0 H LEU A 7 -28.869 -18.665 -54.239 1.00 0.00 H new ATOM 0 HA LEU A 7 -29.559 -21.375 -54.824 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.255 -20.352 -52.185 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.717 -20.600 -53.120 1.00 0.00 H new ATOM 0 HG LEU A 7 -29.526 -22.709 -53.063 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -30.784 -23.813 -51.234 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -30.176 -22.222 -50.720 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -31.890 -22.421 -51.154 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -31.438 -24.192 -53.616 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.542 -22.798 -53.535 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -31.292 -22.870 -54.800 1.00 0.00 H new