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 -32:sc= 0.138 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 21:sc= 0.531 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 3.213 -19.072 8.344 1.00 0.00 N ATOM 36 CA THR A 4 3.124 -17.738 7.755 1.00 0.00 C ATOM 37 C THR A 4 4.329 -16.894 8.160 1.00 0.00 C ATOM 38 O THR A 4 4.743 -16.902 9.318 1.00 0.00 O ATOM 39 CB THR A 4 1.838 -17.042 8.211 1.00 0.00 C ATOM 40 OG1 THR A 4 1.824 -16.986 9.620 1.00 0.00 O ATOM 41 CG2 THR A 4 0.622 -17.839 7.737 1.00 0.00 C ATOM 0 HA THR A 4 3.112 -17.844 6.670 1.00 0.00 H new ATOM 0 HB THR A 4 1.801 -16.037 7.791 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.283 -17.772 9.983 1.00 0.00 H new ATOM 0 HG21 THR A 4 -0.290 -17.340 8.064 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.631 -17.903 6.649 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.658 -18.843 8.160 1.00 0.00 H new ATOM 48 N THR A 5 4.886 -16.166 7.197 1.00 0.00 N ATOM 49 CA THR A 5 6.043 -15.320 7.467 1.00 0.00 C ATOM 50 C THR A 5 5.635 -13.851 7.509 1.00 0.00 C ATOM 51 O THR A 5 4.793 -13.407 6.727 1.00 0.00 O ATOM 52 CB THR A 5 7.105 -15.526 6.385 1.00 0.00 C ATOM 53 OG1 THR A 5 6.597 -15.048 5.159 1.00 0.00 O ATOM 54 CG2 THR A 5 7.418 -17.016 6.242 1.00 0.00 C ATOM 0 H THR A 5 4.559 -16.144 6.231 1.00 0.00 H new ATOM 0 HA THR A 5 6.454 -15.599 8.437 1.00 0.00 H new ATOM 0 HB THR A 5 8.014 -14.990 6.658 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.268 -15.172 4.456 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.175 -17.156 5.470 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.791 -17.402 7.191 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.511 -17.553 5.963 1.00 0.00 H new ATOM 61 N THR A 6 6.234 -13.102 8.429 1.00 0.00 N ATOM 62 CA THR A 6 5.925 -11.683 8.564 1.00 0.00 C ATOM 63 C THR A 6 7.052 -10.832 7.987 1.00 0.00 C ATOM 64 O THR A 6 8.195 -11.279 7.893 1.00 0.00 O ATOM 65 CB THR A 6 5.720 -11.332 10.039 1.00 0.00 C ATOM 66 OG1 THR A 6 6.946 -11.501 10.717 1.00 0.00 O ATOM 67 CG2 THR A 6 4.682 -12.269 10.657 1.00 0.00 C ATOM 0 H THR A 6 6.931 -13.450 9.087 1.00 0.00 H new ATOM 0 HA THR A 6 5.009 -11.475 8.011 1.00 0.00 H new ATOM 0 HB THR A 6 5.373 -10.302 10.124 1.00 0.00 H new ATOM 0 HG1 THR A 6 6.830 -11.278 11.664 1.00 0.00 H new ATOM 0 HG21 THR A 6 4.541 -12.014 11.707 1.00 0.00 H new ATOM 0 HG22 THR A 6 3.735 -12.163 10.127 1.00 0.00 H new ATOM 0 HG23 THR A 6 5.029 -13.299 10.578 1.00 0.00 H new ATOM 74 N THR A 7 6.722 -9.603 7.603 1.00 0.00 N ATOM 75 CA THR A 7 7.714 -8.697 7.036 1.00 0.00 C ATOM 76 C THR A 7 7.519 -7.284 7.574 1.00 0.00 C ATOM 77 O THR A 7 6.440 -6.704 7.445 1.00 0.00 O ATOM 78 CB THR A 7 7.602 -8.687 5.510 1.00 0.00 C ATOM 79 OG1 THR A 7 6.334 -8.182 5.156 1.00 0.00 O ATOM 80 CG2 THR A 7 7.734 -10.111 4.969 1.00 0.00 C ATOM 0 H THR A 7 5.782 -9.214 7.673 1.00 0.00 H new ATOM 0 HA THR A 7 8.705 -9.048 7.323 1.00 0.00 H new ATOM 0 HB THR A 7 8.394 -8.067 5.090 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.969 -7.662 5.902 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.653 -10.096 3.882 1.00 0.00 H new ATOM 0 HG22 THR A 7 8.703 -10.521 5.255 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.940 -10.733 5.383 1.00 0.00 H new