USER MOD reduce.3.24.130724 H: found=0, std=0, add=27, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 24 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 -31:sc= 0.16 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 3.524 -19.380 7.492 1.00 0.00 N ATOM 36 CA THR A 4 3.459 -18.042 6.914 1.00 0.00 C ATOM 37 C THR A 4 4.666 -17.212 7.340 1.00 0.00 C ATOM 38 O THR A 4 5.433 -17.615 8.213 1.00 0.00 O ATOM 39 CB THR A 4 2.174 -17.341 7.361 1.00 0.00 C ATOM 40 OG1 THR A 4 2.142 -17.314 8.772 1.00 0.00 O ATOM 41 CG2 THR A 4 0.957 -18.119 6.856 1.00 0.00 C ATOM 0 HA THR A 4 3.463 -18.137 5.828 1.00 0.00 H new ATOM 0 HB THR A 4 2.151 -16.329 6.958 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.602 -18.104 9.125 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.045 -17.616 7.177 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.982 -18.166 5.767 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.977 -19.130 7.264 1.00 0.00 H new ATOM 48 N THR A 5 4.825 -16.050 6.715 1.00 0.00 N ATOM 49 CA THR A 5 5.941 -15.166 7.034 1.00 0.00 C ATOM 50 C THR A 5 5.460 -13.725 7.177 1.00 0.00 C ATOM 51 O THR A 5 4.600 -13.269 6.422 1.00 0.00 O ATOM 52 CB THR A 5 7.010 -15.259 5.941 1.00 0.00 C ATOM 53 OG1 THR A 5 6.470 -14.729 4.749 1.00 0.00 O ATOM 54 CG2 THR A 5 7.381 -16.724 5.703 1.00 0.00 C ATOM 0 H THR A 5 4.200 -15.700 5.989 1.00 0.00 H new ATOM 0 HA THR A 5 6.374 -15.481 7.984 1.00 0.00 H new ATOM 0 HB THR A 5 7.899 -14.706 6.245 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.141 -14.778 4.036 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.142 -16.785 4.925 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.770 -17.155 6.625 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.496 -17.277 5.389 1.00 0.00 H new ATOM 61 N THR A 6 6.029 -13.012 8.146 1.00 0.00 N ATOM 62 CA THR A 6 5.662 -11.618 8.382 1.00 0.00 C ATOM 63 C THR A 6 6.740 -10.674 7.860 1.00 0.00 C ATOM 64 O THR A 6 7.889 -11.074 7.669 1.00 0.00 O ATOM 65 CB THR A 6 5.456 -11.381 9.880 1.00 0.00 C ATOM 66 OG1 THR A 6 6.703 -11.501 10.530 1.00 0.00 O ATOM 67 CG2 THR A 6 4.502 -12.434 10.446 1.00 0.00 C ATOM 0 H THR A 6 6.743 -13.374 8.778 1.00 0.00 H new ATOM 0 HA THR A 6 4.734 -11.415 7.847 1.00 0.00 H new ATOM 0 HB THR A 6 5.034 -10.388 10.038 1.00 0.00 H new ATOM 0 HG1 THR A 6 6.587 -11.350 11.491 1.00 0.00 H new ATOM 0 HG21 THR A 6 4.359 -12.260 11.513 1.00 0.00 H new ATOM 0 HG22 THR A 6 3.541 -12.366 9.936 1.00 0.00 H new ATOM 0 HG23 THR A 6 4.925 -13.427 10.294 1.00 0.00 H new ATOM 74 N THR A 7 6.363 -9.420 7.632 1.00 0.00 N ATOM 75 CA THR A 7 7.304 -8.424 7.132 1.00 0.00 C ATOM 76 C THR A 7 7.093 -7.087 7.835 1.00 0.00 C ATOM 77 O THR A 7 5.978 -6.755 8.238 1.00 0.00 O ATOM 78 CB THR A 7 7.122 -8.243 5.623 1.00 0.00 C ATOM 79 OG1 THR A 7 5.801 -7.813 5.376 1.00 0.00 O ATOM 80 CG2 THR A 7 7.347 -9.577 4.908 1.00 0.00 C ATOM 0 H THR A 7 5.417 -9.070 7.785 1.00 0.00 H new ATOM 0 HA THR A 7 8.316 -8.774 7.336 1.00 0.00 H new ATOM 0 HB THR A 7 7.839 -7.509 5.255 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.671 -7.691 4.412 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.216 -9.441 3.834 1.00 0.00 H new ATOM 0 HG22 THR A 7 8.358 -9.931 5.108 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.627 -10.311 5.271 1.00 0.00 H new