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= -0.16 K(o=-0.16,f=-2.3!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N ASN A 3 29.065 42.275 5.631 1.00 0.00 N ATOM 38 CA ASN A 3 28.503 41.625 6.792 1.00 0.00 C ATOM 39 C ASN A 3 27.107 42.156 7.065 1.00 0.00 C ATOM 40 O ASN A 3 26.825 43.346 6.879 1.00 0.00 O ATOM 41 CB ASN A 3 29.414 41.749 8.005 1.00 0.00 C ATOM 42 CG ASN A 3 29.083 40.706 9.067 1.00 0.00 C ATOM 43 OD1 ASN A 3 28.600 39.635 8.732 1.00 0.00 O ATOM 44 ND2 ASN A 3 29.287 41.025 10.348 1.00 0.00 N ATOM 0 HA ASN A 3 28.420 40.558 6.583 1.00 0.00 H new ATOM 0 HB2 ASN A 3 30.452 41.635 7.694 1.00 0.00 H new ATOM 0 HB3 ASN A 3 29.317 42.747 8.432 1.00 0.00 H new ATOM 0 HD21 ASN A 3 29.037 40.365 11.084 1.00 0.00 H new ATOM 0 HD22 ASN A 3 29.693 41.929 10.590 1.00 0.00 H new ATOM 51 N ASP A 4 26.269 41.313 7.685 1.00 0.00 N ATOM 52 CA ASP A 4 24.955 41.601 8.218 1.00 0.00 C ATOM 53 C ASP A 4 23.990 42.286 7.262 1.00 0.00 C ATOM 54 O ASP A 4 23.762 43.490 7.303 1.00 0.00 O ATOM 55 CB ASP A 4 25.108 42.194 9.607 1.00 0.00 C ATOM 56 CG ASP A 4 23.764 42.284 10.332 1.00 0.00 C ATOM 57 OD1 ASP A 4 23.452 43.384 10.839 1.00 0.00 O ATOM 58 OD2 ASP A 4 23.021 41.286 10.258 1.00 0.00 O ATOM 0 H ASP A 4 26.525 40.337 7.832 1.00 0.00 H new ATOM 0 HA ASP A 4 24.409 40.665 8.337 1.00 0.00 H new ATOM 0 HB2 ASP A 4 25.797 41.583 10.190 1.00 0.00 H new ATOM 0 HB3 ASP A 4 25.549 43.188 9.532 1.00 0.00 H new ATOM 63 N THR A 5 23.601 41.517 6.244 1.00 0.00 N ATOM 64 CA THR A 5 22.800 41.935 5.110 1.00 0.00 C ATOM 65 C THR A 5 23.360 43.152 4.383 1.00 0.00 C ATOM 66 O THR A 5 22.566 44.001 3.990 1.00 0.00 O ATOM 67 CB THR A 5 21.307 41.953 5.426 1.00 0.00 C ATOM 68 OG1 THR A 5 20.976 40.889 6.289 1.00 0.00 O ATOM 69 CG2 THR A 5 20.418 41.686 4.216 1.00 0.00 C ATOM 0 H THR A 5 23.855 40.530 6.193 1.00 0.00 H new ATOM 0 HA THR A 5 22.887 41.159 4.349 1.00 0.00 H new ATOM 0 HB THR A 5 21.137 42.948 5.836 1.00 0.00 H new ATOM 0 HG1 THR A 5 20.016 40.913 6.485 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.372 41.715 4.520 1.00 0.00 H new ATOM 0 HG22 THR A 5 20.597 42.448 3.458 1.00 0.00 H new ATOM 0 HG23 THR A 5 20.649 40.704 3.804 1.00 0.00 H new