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 73:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 37 N ASN A 3 29.661 41.904 6.187 1.00 0.00 N ATOM 38 CA ASN A 3 29.251 40.889 7.143 1.00 0.00 C ATOM 39 C ASN A 3 27.744 40.831 7.355 1.00 0.00 C ATOM 40 O ASN A 3 27.200 39.743 7.473 1.00 0.00 O ATOM 41 CB ASN A 3 29.982 41.168 8.451 1.00 0.00 C ATOM 42 CG ASN A 3 29.637 40.127 9.497 1.00 0.00 C ATOM 43 OD1 ASN A 3 29.145 40.492 10.556 1.00 0.00 O ATOM 44 ND2 ASN A 3 29.898 38.844 9.252 1.00 0.00 N ATOM 0 HA ASN A 3 29.516 39.908 6.748 1.00 0.00 H new ATOM 0 HB2 ASN A 3 31.058 41.172 8.277 1.00 0.00 H new ATOM 0 HB3 ASN A 3 29.715 42.159 8.817 1.00 0.00 H new ATOM 0 HD21 ASN A 3 29.687 38.137 9.957 1.00 0.00 H new ATOM 0 HD22 ASN A 3 30.309 38.568 8.360 1.00 0.00 H new ATOM 51 N ASP A 4 26.993 41.937 7.332 1.00 0.00 N ATOM 52 CA ASP A 4 25.590 41.992 7.712 1.00 0.00 C ATOM 53 C ASP A 4 24.766 42.801 6.732 1.00 0.00 C ATOM 54 O ASP A 4 24.840 44.027 6.647 1.00 0.00 O ATOM 55 CB ASP A 4 25.445 42.556 9.119 1.00 0.00 C ATOM 56 CG ASP A 4 24.010 42.699 9.613 1.00 0.00 C ATOM 57 OD1 ASP A 4 23.072 42.024 9.139 1.00 0.00 O ATOM 58 OD2 ASP A 4 23.794 43.555 10.496 1.00 0.00 O ATOM 0 H ASP A 4 27.362 42.842 7.039 1.00 0.00 H new ATOM 0 HA ASP A 4 25.207 40.972 7.694 1.00 0.00 H new ATOM 0 HB2 ASP A 4 25.988 41.911 9.810 1.00 0.00 H new ATOM 0 HB3 ASP A 4 25.924 43.535 9.153 1.00 0.00 H new ATOM 63 N THR A 5 23.811 42.121 6.106 1.00 0.00 N ATOM 64 CA THR A 5 22.748 42.640 5.269 1.00 0.00 C ATOM 65 C THR A 5 23.265 43.527 4.157 1.00 0.00 C ATOM 66 O THR A 5 22.524 44.346 3.607 1.00 0.00 O ATOM 67 CB THR A 5 21.586 43.192 6.109 1.00 0.00 C ATOM 68 OG1 THR A 5 21.208 42.228 7.068 1.00 0.00 O ATOM 69 CG2 THR A 5 20.256 43.407 5.405 1.00 0.00 C ATOM 0 H THR A 5 23.762 41.105 6.181 1.00 0.00 H new ATOM 0 HA THR A 5 22.299 41.812 4.720 1.00 0.00 H new ATOM 0 HB THR A 5 21.993 44.141 6.457 1.00 0.00 H new ATOM 0 HG1 THR A 5 21.886 42.186 7.774 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.528 43.799 6.115 1.00 0.00 H new ATOM 0 HG22 THR A 5 20.387 44.118 4.589 1.00 0.00 H new ATOM 0 HG23 THR A 5 19.898 42.458 5.005 1.00 0.00 H new