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 -29:sc= 0.108 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 2.941 -19.796 8.156 1.00 0.00 N ATOM 36 CA THR A 4 2.830 -18.440 7.630 1.00 0.00 C ATOM 37 C THR A 4 4.017 -17.593 8.077 1.00 0.00 C ATOM 38 O THR A 4 4.764 -17.980 8.976 1.00 0.00 O ATOM 39 CB THR A 4 1.530 -17.797 8.115 1.00 0.00 C ATOM 40 OG1 THR A 4 1.546 -17.756 9.526 1.00 0.00 O ATOM 41 CG2 THR A 4 0.335 -18.635 7.660 1.00 0.00 C ATOM 0 HA THR A 4 2.825 -18.492 6.541 1.00 0.00 H new ATOM 0 HB THR A 4 1.445 -16.791 7.703 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.081 -18.502 9.869 1.00 0.00 H new ATOM 0 HG21 THR A 4 -0.588 -18.172 8.009 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.324 -18.692 6.572 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.416 -19.640 8.075 1.00 0.00 H new ATOM 48 N THR A 5 4.185 -16.438 7.443 1.00 0.00 N ATOM 49 CA THR A 5 5.286 -15.543 7.783 1.00 0.00 C ATOM 50 C THR A 5 4.790 -14.106 7.904 1.00 0.00 C ATOM 51 O THR A 5 3.894 -13.685 7.172 1.00 0.00 O ATOM 52 CB THR A 5 6.374 -15.623 6.711 1.00 0.00 C ATOM 53 OG1 THR A 5 5.856 -15.108 5.504 1.00 0.00 O ATOM 54 CG2 THR A 5 6.781 -17.081 6.493 1.00 0.00 C ATOM 0 H THR A 5 3.578 -16.101 6.696 1.00 0.00 H new ATOM 0 HA THR A 5 5.700 -15.854 8.742 1.00 0.00 H new ATOM 0 HB THR A 5 7.244 -15.049 7.029 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.544 -15.152 4.808 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.556 -17.132 5.728 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.164 -17.495 7.426 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.914 -17.656 6.169 1.00 0.00 H new ATOM 61 N THR A 6 5.380 -13.357 8.830 1.00 0.00 N ATOM 62 CA THR A 6 4.990 -11.968 9.036 1.00 0.00 C ATOM 63 C THR A 6 6.030 -11.024 8.437 1.00 0.00 C ATOM 64 O THR A 6 7.199 -11.384 8.296 1.00 0.00 O ATOM 65 CB THR A 6 4.843 -11.683 10.532 1.00 0.00 C ATOM 66 OG1 THR A 6 6.115 -11.777 11.136 1.00 0.00 O ATOM 67 CG2 THR A 6 3.915 -12.718 11.168 1.00 0.00 C ATOM 0 H THR A 6 6.124 -13.686 9.445 1.00 0.00 H new ATOM 0 HA THR A 6 4.035 -11.802 8.538 1.00 0.00 H new ATOM 0 HB THR A 6 4.425 -10.687 10.675 1.00 0.00 H new ATOM 0 HG1 THR A 6 6.036 -11.595 12.096 1.00 0.00 H new ATOM 0 HG21 THR A 6 3.814 -12.510 12.233 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.935 -12.668 10.694 1.00 0.00 H new ATOM 0 HG23 THR A 6 4.334 -13.715 11.031 1.00 0.00 H new ATOM 74 N THR A 7 5.595 -9.820 8.086 1.00 0.00 N ATOM 75 CA THR A 7 6.497 -8.833 7.502 1.00 0.00 C ATOM 76 C THR A 7 6.928 -7.814 8.552 1.00 0.00 C ATOM 77 O THR A 7 6.142 -7.429 9.418 1.00 0.00 O ATOM 78 CB THR A 7 5.805 -8.112 6.343 1.00 0.00 C ATOM 79 OG1 THR A 7 4.650 -7.470 6.837 1.00 0.00 O ATOM 80 CG2 THR A 7 5.388 -9.126 5.277 1.00 0.00 C ATOM 0 H THR A 7 4.631 -9.504 8.194 1.00 0.00 H new ATOM 0 HA THR A 7 7.381 -9.352 7.130 1.00 0.00 H new ATOM 0 HB THR A 7 6.489 -7.386 5.904 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.197 -7.002 6.105 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.896 -8.607 4.454 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.271 -9.644 4.903 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.700 -9.850 5.713 1.00 0.00 H new