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 83:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 37 N ASN A 3 29.267 41.413 5.821 1.00 0.00 N ATOM 38 CA ASN A 3 28.371 40.324 5.483 1.00 0.00 C ATOM 39 C ASN A 3 27.030 40.594 6.148 1.00 0.00 C ATOM 40 O ASN A 3 25.992 40.268 5.583 1.00 0.00 O ATOM 41 CB ASN A 3 28.958 38.983 5.909 1.00 0.00 C ATOM 42 CG ASN A 3 30.317 38.641 5.331 1.00 0.00 C ATOM 43 OD1 ASN A 3 31.281 38.551 6.093 1.00 0.00 O ATOM 44 ND2 ASN A 3 30.487 38.638 4.007 1.00 0.00 N ATOM 0 HA ASN A 3 28.233 40.268 4.403 1.00 0.00 H new ATOM 0 HB2 ASN A 3 29.034 38.970 6.996 1.00 0.00 H new ATOM 0 HB3 ASN A 3 28.257 38.196 5.629 1.00 0.00 H new ATOM 0 HD21 ASN A 3 31.425 38.560 3.613 1.00 0.00 H new ATOM 0 HD22 ASN A 3 29.679 38.713 3.389 1.00 0.00 H new ATOM 51 N ASP A 4 26.972 41.265 7.306 1.00 0.00 N ATOM 52 CA ASP A 4 25.721 41.532 7.988 1.00 0.00 C ATOM 53 C ASP A 4 24.843 42.543 7.271 1.00 0.00 C ATOM 54 O ASP A 4 25.171 43.725 7.183 1.00 0.00 O ATOM 55 CB ASP A 4 26.194 42.107 9.327 1.00 0.00 C ATOM 56 CG ASP A 4 25.082 42.695 10.183 1.00 0.00 C ATOM 57 OD1 ASP A 4 25.389 43.497 11.093 1.00 0.00 O ATOM 58 OD2 ASP A 4 23.897 42.459 9.864 1.00 0.00 O ATOM 0 H ASP A 4 27.794 41.632 7.786 1.00 0.00 H new ATOM 0 HA ASP A 4 25.102 40.638 8.060 1.00 0.00 H new ATOM 0 HB2 ASP A 4 26.693 41.319 9.891 1.00 0.00 H new ATOM 0 HB3 ASP A 4 26.937 42.881 9.135 1.00 0.00 H new ATOM 63 N THR A 5 23.707 42.156 6.697 1.00 0.00 N ATOM 64 CA THR A 5 22.786 43.080 6.058 1.00 0.00 C ATOM 65 C THR A 5 23.307 43.580 4.719 1.00 0.00 C ATOM 66 O THR A 5 22.703 44.409 4.046 1.00 0.00 O ATOM 67 CB THR A 5 22.303 44.175 7.008 1.00 0.00 C ATOM 68 OG1 THR A 5 21.991 43.479 8.188 1.00 0.00 O ATOM 69 CG2 THR A 5 21.051 44.887 6.511 1.00 0.00 C ATOM 0 H THR A 5 23.401 41.184 6.664 1.00 0.00 H new ATOM 0 HA THR A 5 21.884 42.521 5.810 1.00 0.00 H new ATOM 0 HB THR A 5 23.061 44.950 7.121 1.00 0.00 H new ATOM 0 HG1 THR A 5 22.807 43.342 8.712 1.00 0.00 H new ATOM 0 HG21 THR A 5 20.759 45.653 7.229 1.00 0.00 H new ATOM 0 HG22 THR A 5 21.256 45.353 5.547 1.00 0.00 H new ATOM 0 HG23 THR A 5 20.242 44.165 6.400 1.00 0.00 H new