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 -34:sc= 0.186 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 3.829 -19.681 7.093 1.00 0.00 N ATOM 36 CA THR A 4 3.611 -18.295 6.693 1.00 0.00 C ATOM 37 C THR A 4 4.655 -17.383 7.331 1.00 0.00 C ATOM 38 O THR A 4 5.123 -17.640 8.439 1.00 0.00 O ATOM 39 CB THR A 4 2.210 -17.845 7.114 1.00 0.00 C ATOM 40 OG1 THR A 4 2.068 -18.054 8.502 1.00 0.00 O ATOM 41 CG2 THR A 4 1.155 -18.672 6.379 1.00 0.00 C ATOM 0 HA THR A 4 3.703 -18.230 5.609 1.00 0.00 H new ATOM 0 HB THR A 4 2.076 -16.791 6.870 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.574 -18.851 8.766 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.160 -18.346 6.683 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.269 -18.534 5.304 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.283 -19.726 6.625 1.00 0.00 H new ATOM 48 N THR A 5 5.015 -16.318 6.621 1.00 0.00 N ATOM 49 CA THR A 5 6.005 -15.375 7.128 1.00 0.00 C ATOM 50 C THR A 5 5.330 -14.089 7.595 1.00 0.00 C ATOM 51 O THR A 5 4.382 -13.613 6.969 1.00 0.00 O ATOM 52 CB THR A 5 7.025 -15.052 6.035 1.00 0.00 C ATOM 53 OG1 THR A 5 6.349 -14.461 4.947 1.00 0.00 O ATOM 54 CG2 THR A 5 7.700 -16.339 5.557 1.00 0.00 C ATOM 0 H THR A 5 4.640 -16.088 5.701 1.00 0.00 H new ATOM 0 HA THR A 5 6.515 -15.832 7.976 1.00 0.00 H new ATOM 0 HB THR A 5 7.780 -14.373 6.431 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.992 -14.247 4.239 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.425 -16.102 4.779 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.209 -16.815 6.395 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.947 -17.018 5.157 1.00 0.00 H new ATOM 61 N THR A 6 5.826 -13.532 8.694 1.00 0.00 N ATOM 62 CA THR A 6 5.262 -12.300 9.234 1.00 0.00 C ATOM 63 C THR A 6 6.170 -11.114 8.922 1.00 0.00 C ATOM 64 O THR A 6 7.395 -11.227 8.972 1.00 0.00 O ATOM 65 CB THR A 6 5.087 -12.426 10.750 1.00 0.00 C ATOM 66 OG1 THR A 6 6.363 -12.463 11.350 1.00 0.00 O ATOM 67 CG2 THR A 6 4.348 -13.723 11.080 1.00 0.00 C ATOM 0 H THR A 6 6.611 -13.910 9.225 1.00 0.00 H new ATOM 0 HA THR A 6 4.291 -12.132 8.769 1.00 0.00 H new ATOM 0 HB THR A 6 4.514 -11.578 11.123 1.00 0.00 H new ATOM 0 HG1 THR A 6 6.265 -12.542 12.322 1.00 0.00 H new ATOM 0 HG21 THR A 6 4.226 -13.808 12.160 1.00 0.00 H new ATOM 0 HG22 THR A 6 3.368 -13.714 10.604 1.00 0.00 H new ATOM 0 HG23 THR A 6 4.923 -14.573 10.712 1.00 0.00 H new ATOM 74 N THR A 7 5.562 -9.977 8.602 1.00 0.00 N ATOM 75 CA THR A 7 6.325 -8.776 8.284 1.00 0.00 C ATOM 76 C THR A 7 6.359 -7.830 9.480 1.00 0.00 C ATOM 77 O THR A 7 5.662 -8.043 10.472 1.00 0.00 O ATOM 78 CB THR A 7 5.701 -8.062 7.083 1.00 0.00 C ATOM 79 OG1 THR A 7 4.427 -7.584 7.456 1.00 0.00 O ATOM 80 CG2 THR A 7 5.539 -9.045 5.922 1.00 0.00 C ATOM 0 H THR A 7 4.550 -9.862 8.556 1.00 0.00 H new ATOM 0 HA THR A 7 7.345 -9.071 8.040 1.00 0.00 H new ATOM 0 HB THR A 7 6.344 -7.238 6.773 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.015 -7.122 6.696 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.094 -8.531 5.070 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.515 -9.438 5.639 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.892 -9.867 6.229 1.00 0.00 H new