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) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N ASN A 3 29.078 41.704 5.381 1.00 0.00 N ATOM 38 CA ASN A 3 28.212 40.572 5.677 1.00 0.00 C ATOM 39 C ASN A 3 26.894 40.998 6.303 1.00 0.00 C ATOM 40 O ASN A 3 25.831 40.604 5.814 1.00 0.00 O ATOM 41 CB ASN A 3 28.934 39.574 6.577 1.00 0.00 C ATOM 42 CG ASN A 3 30.273 38.996 6.154 1.00 0.00 C ATOM 43 OD1 ASN A 3 31.281 39.134 6.845 1.00 0.00 O ATOM 44 ND2 ASN A 3 30.381 38.387 4.965 1.00 0.00 N ATOM 0 HA ASN A 3 27.973 40.092 4.728 1.00 0.00 H new ATOM 0 HB2 ASN A 3 29.081 40.057 7.543 1.00 0.00 H new ATOM 0 HB3 ASN A 3 28.257 38.736 6.739 1.00 0.00 H new ATOM 0 HD21 ASN A 3 31.288 38.047 4.647 1.00 0.00 H new ATOM 0 HD22 ASN A 3 29.556 38.264 4.378 1.00 0.00 H new ATOM 51 N ASP A 4 26.955 41.744 7.402 1.00 0.00 N ATOM 52 CA ASP A 4 25.891 42.340 8.175 1.00 0.00 C ATOM 53 C ASP A 4 24.890 43.137 7.338 1.00 0.00 C ATOM 54 O ASP A 4 24.986 44.351 7.217 1.00 0.00 O ATOM 55 CB ASP A 4 26.429 43.142 9.358 1.00 0.00 C ATOM 56 CG ASP A 4 25.441 43.929 10.205 1.00 0.00 C ATOM 57 OD1 ASP A 4 24.261 43.540 10.322 1.00 0.00 O ATOM 58 OD2 ASP A 4 25.877 44.906 10.843 1.00 0.00 O ATOM 0 H ASP A 4 27.862 41.966 7.813 1.00 0.00 H new ATOM 0 HA ASP A 4 25.319 41.506 8.581 1.00 0.00 H new ATOM 0 HB2 ASP A 4 26.955 42.451 10.017 1.00 0.00 H new ATOM 0 HB3 ASP A 4 27.170 43.843 8.975 1.00 0.00 H new ATOM 63 N THR A 5 23.873 42.493 6.767 1.00 0.00 N ATOM 64 CA THR A 5 22.966 43.003 5.755 1.00 0.00 C ATOM 65 C THR A 5 23.678 43.616 4.561 1.00 0.00 C ATOM 66 O THR A 5 23.325 44.628 3.952 1.00 0.00 O ATOM 67 CB THR A 5 21.892 43.972 6.228 1.00 0.00 C ATOM 68 OG1 THR A 5 21.623 43.728 7.588 1.00 0.00 O ATOM 69 CG2 THR A 5 20.509 43.777 5.605 1.00 0.00 C ATOM 0 H THR A 5 23.650 41.531 7.023 1.00 0.00 H new ATOM 0 HA THR A 5 22.451 42.089 5.460 1.00 0.00 H new ATOM 0 HB THR A 5 22.298 44.950 5.969 1.00 0.00 H new ATOM 0 HG1 THR A 5 20.933 44.349 7.902 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.820 44.518 6.010 1.00 0.00 H new ATOM 0 HG22 THR A 5 20.577 43.897 4.524 1.00 0.00 H new ATOM 0 HG23 THR A 5 20.143 42.777 5.836 1.00 0.00 H new