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 28:sc= 0.107 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 20:sc= 0.545 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 2.925 -19.465 8.283 1.00 0.00 N ATOM 36 CA THR A 4 2.656 -18.075 7.939 1.00 0.00 C ATOM 37 C THR A 4 3.820 -17.182 8.358 1.00 0.00 C ATOM 38 O THR A 4 4.344 -17.310 9.465 1.00 0.00 O ATOM 39 CB THR A 4 1.375 -17.603 8.630 1.00 0.00 C ATOM 40 OG1 THR A 4 1.578 -17.636 10.026 1.00 0.00 O ATOM 41 CG2 THR A 4 0.220 -18.542 8.277 1.00 0.00 C ATOM 0 HA THR A 4 2.532 -18.007 6.858 1.00 0.00 H new ATOM 0 HB THR A 4 1.133 -16.592 8.302 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.530 -17.508 10.221 1.00 0.00 H new ATOM 0 HG21 THR A 4 -0.690 -18.202 8.771 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.068 -18.542 7.198 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.458 -19.552 8.610 1.00 0.00 H new ATOM 48 N THR A 5 4.219 -16.281 7.468 1.00 0.00 N ATOM 49 CA THR A 5 5.323 -15.373 7.757 1.00 0.00 C ATOM 50 C THR A 5 4.801 -13.969 8.044 1.00 0.00 C ATOM 51 O THR A 5 3.854 -13.507 7.407 1.00 0.00 O ATOM 52 CB THR A 5 6.289 -15.329 6.570 1.00 0.00 C ATOM 53 OG1 THR A 5 5.596 -14.835 5.445 1.00 0.00 O ATOM 54 CG2 THR A 5 6.794 -16.738 6.259 1.00 0.00 C ATOM 0 H THR A 5 3.798 -16.160 6.547 1.00 0.00 H new ATOM 0 HA THR A 5 5.849 -15.740 8.639 1.00 0.00 H new ATOM 0 HB THR A 5 7.136 -14.687 6.811 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.203 -14.799 4.676 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.481 -16.700 5.413 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.312 -17.139 7.130 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.949 -17.381 6.012 1.00 0.00 H new ATOM 61 N THR A 6 5.426 -13.296 9.005 1.00 0.00 N ATOM 62 CA THR A 6 5.015 -11.944 9.367 1.00 0.00 C ATOM 63 C THR A 6 5.996 -10.918 8.810 1.00 0.00 C ATOM 64 O THR A 6 7.195 -11.181 8.714 1.00 0.00 O ATOM 65 CB THR A 6 4.943 -11.810 10.890 1.00 0.00 C ATOM 66 OG1 THR A 6 6.223 -12.066 11.425 1.00 0.00 O ATOM 67 CG2 THR A 6 3.958 -12.834 11.455 1.00 0.00 C ATOM 0 H THR A 6 6.212 -13.661 9.543 1.00 0.00 H new ATOM 0 HA THR A 6 4.030 -11.757 8.939 1.00 0.00 H new ATOM 0 HB THR A 6 4.611 -10.806 11.154 1.00 0.00 H new ATOM 0 HG1 THR A 6 6.192 -11.982 12.401 1.00 0.00 H new ATOM 0 HG21 THR A 6 3.911 -12.734 12.539 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.969 -12.660 11.031 1.00 0.00 H new ATOM 0 HG23 THR A 6 4.291 -13.840 11.198 1.00 0.00 H new ATOM 74 N THR A 7 5.479 -9.750 8.444 1.00 0.00 N ATOM 75 CA THR A 7 6.321 -8.691 7.898 1.00 0.00 C ATOM 76 C THR A 7 6.628 -7.646 8.966 1.00 0.00 C ATOM 77 O THR A 7 5.720 -7.083 9.577 1.00 0.00 O ATOM 78 CB THR A 7 5.617 -8.022 6.714 1.00 0.00 C ATOM 79 OG1 THR A 7 4.451 -7.383 7.187 1.00 0.00 O ATOM 80 CG2 THR A 7 5.218 -9.080 5.684 1.00 0.00 C ATOM 0 H THR A 7 4.489 -9.513 8.514 1.00 0.00 H new ATOM 0 HA THR A 7 7.258 -9.135 7.560 1.00 0.00 H new ATOM 0 HB THR A 7 6.288 -7.299 6.249 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.523 -7.246 8.155 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.717 -8.599 4.844 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.110 -9.596 5.328 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.542 -9.800 6.145 1.00 0.00 H new