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 -41:sc= 0.179 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 19:sc= 0.308! USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 3.611 -19.679 7.192 1.00 0.00 N ATOM 36 CA THR A 4 3.575 -18.311 6.686 1.00 0.00 C ATOM 37 C THR A 4 4.721 -17.492 7.271 1.00 0.00 C ATOM 38 O THR A 4 5.188 -17.762 8.377 1.00 0.00 O ATOM 39 CB THR A 4 2.243 -17.650 7.052 1.00 0.00 C ATOM 40 OG1 THR A 4 2.057 -17.743 8.448 1.00 0.00 O ATOM 41 CG2 THR A 4 1.094 -18.379 6.354 1.00 0.00 C ATOM 0 HA THR A 4 3.680 -18.346 5.602 1.00 0.00 H new ATOM 0 HB THR A 4 2.257 -16.606 6.737 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.336 -18.630 8.757 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.149 -17.905 6.618 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.235 -18.331 5.274 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.078 -19.422 6.672 1.00 0.00 H new ATOM 48 N THR A 5 5.165 -16.486 6.524 1.00 0.00 N ATOM 49 CA THR A 5 6.254 -15.632 6.983 1.00 0.00 C ATOM 50 C THR A 5 5.724 -14.272 7.427 1.00 0.00 C ATOM 51 O THR A 5 4.819 -13.715 6.805 1.00 0.00 O ATOM 52 CB THR A 5 7.281 -15.442 5.863 1.00 0.00 C ATOM 53 OG1 THR A 5 6.632 -14.861 4.753 1.00 0.00 O ATOM 54 CG2 THR A 5 7.848 -16.800 5.447 1.00 0.00 C ATOM 0 H THR A 5 4.791 -16.244 5.606 1.00 0.00 H new ATOM 0 HA THR A 5 6.732 -16.117 7.834 1.00 0.00 H new ATOM 0 HB THR A 5 8.091 -14.802 6.212 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.278 -14.731 4.027 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.578 -16.661 4.650 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.331 -17.270 6.303 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.039 -17.438 5.091 1.00 0.00 H new ATOM 61 N THR A 6 6.294 -13.741 8.504 1.00 0.00 N ATOM 62 CA THR A 6 5.871 -12.443 9.022 1.00 0.00 C ATOM 63 C THR A 6 6.888 -11.365 8.657 1.00 0.00 C ATOM 64 O THR A 6 8.083 -11.526 8.885 1.00 0.00 O ATOM 65 CB THR A 6 5.713 -12.509 10.554 1.00 0.00 C ATOM 66 OG1 THR A 6 6.988 -12.694 11.128 1.00 0.00 O ATOM 67 CG2 THR A 6 4.823 -13.695 10.940 1.00 0.00 C ATOM 0 H THR A 6 7.045 -14.185 9.033 1.00 0.00 H new ATOM 0 HA THR A 6 4.911 -12.189 8.572 1.00 0.00 H new ATOM 0 HB THR A 6 5.257 -11.586 10.912 1.00 0.00 H new ATOM 0 HG1 THR A 6 7.678 -12.439 10.481 1.00 0.00 H new ATOM 0 HG21 THR A 6 4.718 -13.733 12.024 1.00 0.00 H new ATOM 0 HG22 THR A 6 3.840 -13.576 10.484 1.00 0.00 H new ATOM 0 HG23 THR A 6 5.277 -14.621 10.587 1.00 0.00 H new ATOM 74 N THR A 7 6.410 -10.264 8.092 1.00 0.00 N ATOM 75 CA THR A 7 7.303 -9.179 7.709 1.00 0.00 C ATOM 76 C THR A 7 7.265 -8.058 8.744 1.00 0.00 C ATOM 77 O THR A 7 6.270 -7.883 9.449 1.00 0.00 O ATOM 78 CB THR A 7 6.894 -8.631 6.338 1.00 0.00 C ATOM 79 OG1 THR A 7 5.557 -8.177 6.413 1.00 0.00 O ATOM 80 CG2 THR A 7 6.981 -9.740 5.289 1.00 0.00 C ATOM 0 H THR A 7 5.424 -10.100 7.891 1.00 0.00 H new ATOM 0 HA THR A 7 8.320 -9.569 7.657 1.00 0.00 H new ATOM 0 HB THR A 7 7.560 -7.815 6.058 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.283 -7.822 5.542 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.689 -9.344 4.316 1.00 0.00 H new ATOM 0 HG22 THR A 7 8.004 -10.112 5.237 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.312 -10.555 5.565 1.00 0.00 H new