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 72:sc= 0.823 USER MOD ----------------------------------------------------------------- ATOM 37 N ASN A 3 29.306 41.527 5.828 1.00 0.00 N ATOM 38 CA ASN A 3 28.323 40.498 5.548 1.00 0.00 C ATOM 39 C ASN A 3 26.974 40.845 6.169 1.00 0.00 C ATOM 40 O ASN A 3 25.969 40.643 5.503 1.00 0.00 O ATOM 41 CB ASN A 3 28.837 39.117 5.952 1.00 0.00 C ATOM 42 CG ASN A 3 30.115 38.643 5.274 1.00 0.00 C ATOM 43 OD1 ASN A 3 31.110 38.293 5.898 1.00 0.00 O ATOM 44 ND2 ASN A 3 30.240 38.748 3.948 1.00 0.00 N ATOM 0 HA ASN A 3 28.162 40.457 4.471 1.00 0.00 H new ATOM 0 HB2 ASN A 3 29.002 39.116 7.029 1.00 0.00 H new ATOM 0 HB3 ASN A 3 28.052 38.388 5.749 1.00 0.00 H new ATOM 0 HD21 ASN A 3 31.134 38.540 3.502 1.00 0.00 H new ATOM 0 HD22 ASN A 3 29.442 39.036 3.382 1.00 0.00 H new ATOM 51 N ASP A 4 26.936 41.367 7.394 1.00 0.00 N ATOM 52 CA ASP A 4 25.688 41.718 8.047 1.00 0.00 C ATOM 53 C ASP A 4 24.925 42.705 7.180 1.00 0.00 C ATOM 54 O ASP A 4 25.298 43.835 6.871 1.00 0.00 O ATOM 55 CB ASP A 4 25.932 42.292 9.446 1.00 0.00 C ATOM 56 CG ASP A 4 24.686 42.892 10.095 1.00 0.00 C ATOM 57 OD1 ASP A 4 24.879 43.730 11.008 1.00 0.00 O ATOM 58 OD2 ASP A 4 23.538 42.526 9.756 1.00 0.00 O ATOM 0 H ASP A 4 27.767 41.555 7.954 1.00 0.00 H new ATOM 0 HA ASP A 4 25.091 40.814 8.171 1.00 0.00 H new ATOM 0 HB2 ASP A 4 26.320 41.502 10.089 1.00 0.00 H new ATOM 0 HB3 ASP A 4 26.703 43.060 9.383 1.00 0.00 H new ATOM 63 N THR A 5 23.715 42.363 6.730 1.00 0.00 N ATOM 64 CA THR A 5 22.828 43.176 5.934 1.00 0.00 C ATOM 65 C THR A 5 23.451 43.750 4.674 1.00 0.00 C ATOM 66 O THR A 5 23.205 44.905 4.306 1.00 0.00 O ATOM 67 CB THR A 5 22.056 44.193 6.774 1.00 0.00 C ATOM 68 OG1 THR A 5 21.615 43.548 7.951 1.00 0.00 O ATOM 69 CG2 THR A 5 20.699 44.630 6.207 1.00 0.00 C ATOM 0 H THR A 5 23.314 41.447 6.932 1.00 0.00 H new ATOM 0 HA THR A 5 22.080 42.486 5.544 1.00 0.00 H new ATOM 0 HB THR A 5 22.748 45.031 6.860 1.00 0.00 H new ATOM 0 HG1 THR A 5 22.379 43.392 8.544 1.00 0.00 H new ATOM 0 HG21 THR A 5 20.238 45.352 6.882 1.00 0.00 H new ATOM 0 HG22 THR A 5 20.844 45.089 5.229 1.00 0.00 H new ATOM 0 HG23 THR A 5 20.049 43.760 6.107 1.00 0.00 H new