USER MOD reduce.3.24.130724 H: found=0, std=0, add=16, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 17 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 3 ASN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 5 THR OG1 : rot -46:sc= 0.458 USER MOD ----------------------------------------------------------------- ATOM 37 N ASN A 3 29.350 41.942 5.809 1.00 0.00 N ATOM 38 CA ASN A 3 29.090 40.912 6.786 1.00 0.00 C ATOM 39 C ASN A 3 27.630 40.868 7.204 1.00 0.00 C ATOM 40 O ASN A 3 27.163 39.733 7.242 1.00 0.00 O ATOM 41 CB ASN A 3 29.829 41.242 8.086 1.00 0.00 C ATOM 42 CG ASN A 3 31.319 41.228 7.808 1.00 0.00 C ATOM 43 OD1 ASN A 3 31.923 40.294 7.295 1.00 0.00 O ATOM 44 ND2 ASN A 3 32.064 42.206 8.342 1.00 0.00 N ATOM 0 HA ASN A 3 29.400 39.976 6.321 1.00 0.00 H new ATOM 0 HB2 ASN A 3 29.522 42.219 8.459 1.00 0.00 H new ATOM 0 HB3 ASN A 3 29.581 40.514 8.858 1.00 0.00 H new ATOM 0 HD21 ASN A 3 33.082 42.148 8.308 1.00 0.00 H new ATOM 0 HD22 ASN A 3 31.613 43.008 8.782 1.00 0.00 H new ATOM 51 N ASP A 4 26.939 41.971 7.530 1.00 0.00 N ATOM 52 CA ASP A 4 25.541 41.962 7.916 1.00 0.00 C ATOM 53 C ASP A 4 24.693 42.788 6.950 1.00 0.00 C ATOM 54 O ASP A 4 25.081 43.915 6.647 1.00 0.00 O ATOM 55 CB ASP A 4 25.348 42.535 9.317 1.00 0.00 C ATOM 56 CG ASP A 4 23.907 42.490 9.791 1.00 0.00 C ATOM 57 OD1 ASP A 4 23.402 43.510 10.303 1.00 0.00 O ATOM 58 OD2 ASP A 4 23.340 41.387 9.655 1.00 0.00 O ATOM 0 H ASP A 4 27.353 42.903 7.529 1.00 0.00 H new ATOM 0 HA ASP A 4 25.222 40.920 7.894 1.00 0.00 H new ATOM 0 HB2 ASP A 4 25.971 41.980 10.018 1.00 0.00 H new ATOM 0 HB3 ASP A 4 25.696 43.568 9.331 1.00 0.00 H new ATOM 63 N THR A 5 23.635 42.187 6.395 1.00 0.00 N ATOM 64 CA THR A 5 22.692 42.745 5.457 1.00 0.00 C ATOM 65 C THR A 5 23.258 43.516 4.266 1.00 0.00 C ATOM 66 O THR A 5 22.675 44.448 3.717 1.00 0.00 O ATOM 67 CB THR A 5 21.531 43.417 6.195 1.00 0.00 C ATOM 68 OG1 THR A 5 20.478 43.848 5.363 1.00 0.00 O ATOM 69 CG2 THR A 5 21.929 44.619 7.055 1.00 0.00 C ATOM 0 H THR A 5 23.410 41.217 6.618 1.00 0.00 H new ATOM 0 HA THR A 5 22.284 41.891 4.916 1.00 0.00 H new ATOM 0 HB THR A 5 21.192 42.601 6.833 1.00 0.00 H new ATOM 0 HG1 THR A 5 20.847 44.314 4.584 1.00 0.00 H new ATOM 0 HG21 THR A 5 21.043 45.030 7.539 1.00 0.00 H new ATOM 0 HG22 THR A 5 22.643 44.302 7.815 1.00 0.00 H new ATOM 0 HG23 THR A 5 22.385 45.382 6.425 1.00 0.00 H new