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 -18:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 37 N ASN A 3 29.389 41.809 5.600 1.00 0.00 N ATOM 38 CA ASN A 3 28.483 40.712 5.933 1.00 0.00 C ATOM 39 C ASN A 3 27.061 41.105 6.291 1.00 0.00 C ATOM 40 O ASN A 3 26.154 40.549 5.671 1.00 0.00 O ATOM 41 CB ASN A 3 29.058 39.983 7.148 1.00 0.00 C ATOM 42 CG ASN A 3 30.394 39.289 6.962 1.00 0.00 C ATOM 43 OD1 ASN A 3 31.449 39.887 7.185 1.00 0.00 O ATOM 44 ND2 ASN A 3 30.406 38.007 6.616 1.00 0.00 N ATOM 0 HA ASN A 3 28.416 40.110 5.027 1.00 0.00 H new ATOM 0 HB2 ASN A 3 29.160 40.704 7.959 1.00 0.00 H new ATOM 0 HB3 ASN A 3 28.331 39.238 7.473 1.00 0.00 H new ATOM 0 HD21 ASN A 3 31.293 37.509 6.533 1.00 0.00 H new ATOM 0 HD22 ASN A 3 29.529 37.520 6.433 1.00 0.00 H new ATOM 51 N ASP A 4 26.843 41.895 7.342 1.00 0.00 N ATOM 52 CA ASP A 4 25.568 42.027 8.015 1.00 0.00 C ATOM 53 C ASP A 4 24.694 43.033 7.275 1.00 0.00 C ATOM 54 O ASP A 4 25.076 44.184 7.080 1.00 0.00 O ATOM 55 CB ASP A 4 25.658 42.440 9.479 1.00 0.00 C ATOM 56 CG ASP A 4 24.327 42.526 10.234 1.00 0.00 C ATOM 57 OD1 ASP A 4 24.337 43.039 11.365 1.00 0.00 O ATOM 58 OD2 ASP A 4 23.343 41.928 9.751 1.00 0.00 O ATOM 0 H ASP A 4 27.575 42.474 7.754 1.00 0.00 H new ATOM 0 HA ASP A 4 25.132 41.028 8.003 1.00 0.00 H new ATOM 0 HB2 ASP A 4 26.302 41.730 9.998 1.00 0.00 H new ATOM 0 HB3 ASP A 4 26.147 43.413 9.533 1.00 0.00 H new ATOM 63 N THR A 5 23.564 42.562 6.737 1.00 0.00 N ATOM 64 CA THR A 5 22.758 43.168 5.695 1.00 0.00 C ATOM 65 C THR A 5 23.413 43.194 4.323 1.00 0.00 C ATOM 66 O THR A 5 22.742 43.537 3.359 1.00 0.00 O ATOM 67 CB THR A 5 22.039 44.487 5.938 1.00 0.00 C ATOM 68 OG1 THR A 5 22.983 45.523 6.092 1.00 0.00 O ATOM 69 CG2 THR A 5 21.242 44.445 7.243 1.00 0.00 C ATOM 0 H THR A 5 23.166 41.677 7.050 1.00 0.00 H new ATOM 0 HA THR A 5 21.951 42.436 5.733 1.00 0.00 H new ATOM 0 HB THR A 5 21.380 44.656 5.086 1.00 0.00 H new ATOM 0 HG1 THR A 5 23.859 45.138 6.303 1.00 0.00 H new ATOM 0 HG21 THR A 5 20.738 45.400 7.392 1.00 0.00 H new ATOM 0 HG22 THR A 5 20.501 43.648 7.191 1.00 0.00 H new ATOM 0 HG23 THR A 5 21.919 44.258 8.077 1.00 0.00 H new