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=-0.072) USER MOD Single : A 5 THR OG1 : rot 68:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 37 N ASN A 3 29.359 41.998 5.985 1.00 0.00 N ATOM 38 CA ASN A 3 29.191 40.871 6.872 1.00 0.00 C ATOM 39 C ASN A 3 27.765 40.536 7.281 1.00 0.00 C ATOM 40 O ASN A 3 27.392 39.399 7.541 1.00 0.00 O ATOM 41 CB ASN A 3 30.218 40.885 8.011 1.00 0.00 C ATOM 42 CG ASN A 3 30.406 39.553 8.721 1.00 0.00 C ATOM 43 OD1 ASN A 3 30.580 38.485 8.141 1.00 0.00 O ATOM 44 ND2 ASN A 3 30.543 39.510 10.044 1.00 0.00 N ATOM 0 HA ASN A 3 29.424 39.998 6.263 1.00 0.00 H new ATOM 0 HB2 ASN A 3 31.180 41.205 7.610 1.00 0.00 H new ATOM 0 HB3 ASN A 3 29.915 41.632 8.745 1.00 0.00 H new ATOM 0 HD21 ASN A 3 30.777 38.630 10.504 1.00 0.00 H new ATOM 0 HD22 ASN A 3 30.414 40.357 10.598 1.00 0.00 H new ATOM 51 N ASP A 4 26.953 41.579 7.470 1.00 0.00 N ATOM 52 CA ASP A 4 25.566 41.619 7.903 1.00 0.00 C ATOM 53 C ASP A 4 24.817 42.699 7.128 1.00 0.00 C ATOM 54 O ASP A 4 25.121 43.885 7.097 1.00 0.00 O ATOM 55 CB ASP A 4 25.686 42.094 9.344 1.00 0.00 C ATOM 56 CG ASP A 4 24.351 42.378 10.027 1.00 0.00 C ATOM 57 OD1 ASP A 4 23.278 42.184 9.422 1.00 0.00 O ATOM 58 OD2 ASP A 4 24.388 42.637 11.250 1.00 0.00 O ATOM 0 H ASP A 4 27.299 42.523 7.301 1.00 0.00 H new ATOM 0 HA ASP A 4 25.047 40.670 7.768 1.00 0.00 H new ATOM 0 HB2 ASP A 4 26.221 41.339 9.919 1.00 0.00 H new ATOM 0 HB3 ASP A 4 26.292 43.000 9.366 1.00 0.00 H new ATOM 63 N THR A 5 23.732 42.246 6.494 1.00 0.00 N ATOM 64 CA THR A 5 22.826 42.973 5.615 1.00 0.00 C ATOM 65 C THR A 5 23.450 43.809 4.503 1.00 0.00 C ATOM 66 O THR A 5 23.043 44.936 4.223 1.00 0.00 O ATOM 67 CB THR A 5 21.808 43.728 6.461 1.00 0.00 C ATOM 68 OG1 THR A 5 21.428 42.993 7.604 1.00 0.00 O ATOM 69 CG2 THR A 5 20.507 44.045 5.728 1.00 0.00 C ATOM 0 H THR A 5 23.444 41.273 6.595 1.00 0.00 H new ATOM 0 HA THR A 5 22.320 42.215 5.017 1.00 0.00 H new ATOM 0 HB THR A 5 22.326 44.652 6.718 1.00 0.00 H new ATOM 0 HG1 THR A 5 22.189 42.926 8.218 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.835 44.583 6.396 1.00 0.00 H new ATOM 0 HG22 THR A 5 20.722 44.662 4.856 1.00 0.00 H new ATOM 0 HG23 THR A 5 20.034 43.117 5.408 1.00 0.00 H new