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 -42:sc= 0.0852 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 3.251 -19.646 7.923 1.00 0.00 N ATOM 36 CA THR A 4 2.938 -18.265 7.573 1.00 0.00 C ATOM 37 C THR A 4 4.030 -17.325 8.075 1.00 0.00 C ATOM 38 O THR A 4 4.545 -17.490 9.180 1.00 0.00 O ATOM 39 CB THR A 4 1.594 -17.862 8.186 1.00 0.00 C ATOM 40 OG1 THR A 4 1.697 -17.944 9.591 1.00 0.00 O ATOM 41 CG2 THR A 4 0.501 -18.822 7.714 1.00 0.00 C ATOM 0 HA THR A 4 2.879 -18.189 6.487 1.00 0.00 H new ATOM 0 HB THR A 4 1.341 -16.847 7.879 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.192 -18.754 9.836 1.00 0.00 H new ATOM 0 HG21 THR A 4 -0.453 -18.531 8.153 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.427 -18.783 6.627 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.749 -19.837 8.025 1.00 0.00 H new ATOM 48 N THR A 5 4.376 -16.338 7.254 1.00 0.00 N ATOM 49 CA THR A 5 5.408 -15.377 7.625 1.00 0.00 C ATOM 50 C THR A 5 4.783 -14.034 7.993 1.00 0.00 C ATOM 51 O THR A 5 3.817 -13.597 7.367 1.00 0.00 O ATOM 52 CB THR A 5 6.386 -15.186 6.464 1.00 0.00 C ATOM 53 OG1 THR A 5 5.701 -14.571 5.394 1.00 0.00 O ATOM 54 CG2 THR A 5 6.910 -16.544 5.998 1.00 0.00 C ATOM 0 H THR A 5 3.961 -16.184 6.335 1.00 0.00 H new ATOM 0 HA THR A 5 5.944 -15.765 8.491 1.00 0.00 H new ATOM 0 HB THR A 5 7.223 -14.568 6.790 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.317 -14.441 4.643 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.606 -16.401 5.171 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.423 -17.039 6.823 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.075 -17.162 5.667 1.00 0.00 H new ATOM 61 N THR A 6 5.340 -13.386 9.009 1.00 0.00 N ATOM 62 CA THR A 6 4.829 -12.094 9.452 1.00 0.00 C ATOM 63 C THR A 6 5.759 -10.969 9.007 1.00 0.00 C ATOM 64 O THR A 6 6.920 -11.206 8.676 1.00 0.00 O ATOM 65 CB THR A 6 4.697 -12.078 10.976 1.00 0.00 C ATOM 66 OG1 THR A 6 5.990 -12.108 11.540 1.00 0.00 O ATOM 67 CG2 THR A 6 3.924 -13.312 11.444 1.00 0.00 C ATOM 0 H THR A 6 6.140 -13.731 9.539 1.00 0.00 H new ATOM 0 HA THR A 6 3.848 -11.939 9.002 1.00 0.00 H new ATOM 0 HB THR A 6 4.164 -11.180 11.287 1.00 0.00 H new ATOM 0 HG1 THR A 6 5.921 -12.096 12.517 1.00 0.00 H new ATOM 0 HG21 THR A 6 3.834 -13.294 12.530 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.930 -13.310 10.997 1.00 0.00 H new ATOM 0 HG23 THR A 6 4.457 -14.213 11.139 1.00 0.00 H new ATOM 74 N THR A 7 5.239 -9.746 9.004 1.00 0.00 N ATOM 75 CA THR A 7 6.033 -8.591 8.599 1.00 0.00 C ATOM 76 C THR A 7 5.756 -7.403 9.514 1.00 0.00 C ATOM 77 O THR A 7 4.718 -7.344 10.173 1.00 0.00 O ATOM 78 CB THR A 7 5.704 -8.213 7.153 1.00 0.00 C ATOM 79 OG1 THR A 7 4.386 -7.713 7.107 1.00 0.00 O ATOM 80 CG2 THR A 7 5.795 -9.450 6.259 1.00 0.00 C ATOM 0 H THR A 7 4.280 -9.530 9.275 1.00 0.00 H new ATOM 0 HA THR A 7 7.088 -8.854 8.674 1.00 0.00 H new ATOM 0 HB THR A 7 6.411 -7.461 6.802 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.162 -7.465 6.186 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.560 -9.174 5.231 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.805 -9.857 6.303 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.085 -10.202 6.604 1.00 0.00 H new