USER MOD reduce.3.24.130724 H: found=0, std=0, add=19, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 20 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 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N ASP A 4 3.006 -3.032 -1.115 1.00 0.00 N ATOM 40 CA ASP A 4 2.132 -2.740 -2.285 1.00 0.00 C ATOM 41 C ASP A 4 1.087 -1.641 -1.906 1.00 0.00 C ATOM 42 O ASP A 4 1.063 -0.600 -2.562 1.00 0.00 O ATOM 43 CB ASP A 4 1.504 -4.077 -2.784 1.00 0.00 C ATOM 44 CG ASP A 4 1.310 -4.208 -4.299 1.00 0.00 C ATOM 45 OD1 ASP A 4 1.972 -3.456 -5.050 1.00 0.00 O ATOM 46 OD2 ASP A 4 0.501 -5.049 -4.752 1.00 0.00 O ATOM 0 HA ASP A 4 2.702 -2.328 -3.118 1.00 0.00 H new ATOM 0 HB2 ASP A 4 2.135 -4.899 -2.447 1.00 0.00 H new ATOM 0 HB3 ASP A 4 0.534 -4.201 -2.302 1.00 0.00 H new ATOM 51 N THR A 5 0.312 -1.769 -0.803 1.00 0.00 N ATOM 52 CA THR A 5 -0.860 -0.931 -0.433 1.00 0.00 C ATOM 53 C THR A 5 -0.504 0.137 0.643 1.00 0.00 C ATOM 54 O THR A 5 -1.110 0.162 1.715 1.00 0.00 O ATOM 55 CB THR A 5 -1.684 -0.458 -1.685 1.00 0.00 C ATOM 56 OG1 THR A 5 -3.071 -0.229 -1.292 1.00 0.00 O ATOM 57 CG2 THR A 5 -1.232 0.880 -2.317 1.00 0.00 C ATOM 0 H THR A 5 0.494 -2.495 -0.110 1.00 0.00 H new ATOM 0 HA THR A 5 -1.585 -1.555 0.089 1.00 0.00 H new ATOM 0 HB THR A 5 -1.536 -1.256 -2.413 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.587 0.068 -2.071 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.867 1.111 -3.172 1.00 0.00 H new ATOM 0 HG22 THR A 5 -1.313 1.677 -1.578 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.196 0.795 -2.647 1.00 0.00 H new ATOM 64 N GLY A 6 0.516 1.006 0.427 1.00 0.00 N ATOM 65 CA GLY A 6 0.726 2.287 1.150 1.00 0.00 C ATOM 66 C GLY A 6 2.249 2.489 1.418 1.00 0.00 C ATOM 67 O GLY A 6 2.742 2.003 2.438 1.00 0.00 O ATOM 0 H GLY A 6 1.235 0.830 -0.275 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.336 3.117 0.561 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.178 2.279 2.092 1.00 0.00 H new ATOM 112 N ASP A 10 2.405 9.628 -0.650 1.00 0.00 N ATOM 113 CA ASP A 10 1.748 10.069 -1.909 1.00 0.00 C ATOM 114 C ASP A 10 0.233 9.707 -1.857 1.00 0.00 C ATOM 115 O ASP A 10 -0.596 10.597 -2.065 1.00 0.00 O ATOM 116 CB ASP A 10 2.526 9.462 -3.116 1.00 0.00 C ATOM 117 CG ASP A 10 3.889 10.097 -3.422 1.00 0.00 C ATOM 118 OD1 ASP A 10 3.942 11.269 -3.857 1.00 0.00 O ATOM 119 OD2 ASP A 10 4.919 9.412 -3.241 1.00 0.00 O ATOM 0 HA ASP A 10 1.785 11.151 -2.034 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.676 8.399 -2.929 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.901 9.544 -4.005 1.00 0.00 H new ATOM 124 N GLY A 11 -0.201 8.485 -1.484 1.00 0.00 N ATOM 125 CA GLY A 11 -1.541 7.917 -1.793 1.00 0.00 C ATOM 126 C GLY A 11 -2.304 7.652 -0.459 1.00 0.00 C ATOM 127 O GLY A 11 -3.019 8.542 0.005 1.00 0.00 O ATOM 0 H GLY A 11 0.382 7.845 -0.945 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.107 8.607 -2.419 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.435 6.990 -2.356 1.00 0.00 H new