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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N ASN A 3 29.134 42.310 5.623 1.00 0.00 N ATOM 38 CA ASN A 3 28.431 41.495 6.598 1.00 0.00 C ATOM 39 C ASN A 3 27.078 42.050 7.020 1.00 0.00 C ATOM 40 O ASN A 3 26.787 43.218 6.775 1.00 0.00 O ATOM 41 CB ASN A 3 29.426 41.568 7.754 1.00 0.00 C ATOM 42 CG ASN A 3 29.301 40.461 8.784 1.00 0.00 C ATOM 43 OD1 ASN A 3 29.679 39.325 8.505 1.00 0.00 O ATOM 44 ND2 ASN A 3 28.758 40.749 9.977 1.00 0.00 N ATOM 0 HA ASN A 3 28.179 40.501 6.228 1.00 0.00 H new ATOM 0 HB2 ASN A 3 30.436 41.549 7.345 1.00 0.00 H new ATOM 0 HB3 ASN A 3 29.304 42.527 8.258 1.00 0.00 H new ATOM 0 HD21 ASN A 3 28.651 40.016 10.679 1.00 0.00 H new ATOM 0 HD22 ASN A 3 28.453 41.700 10.182 1.00 0.00 H new ATOM 51 N ASP A 4 26.320 41.183 7.678 1.00 0.00 N ATOM 52 CA ASP A 4 25.050 41.527 8.293 1.00 0.00 C ATOM 53 C ASP A 4 24.133 42.321 7.374 1.00 0.00 C ATOM 54 O ASP A 4 23.906 43.525 7.453 1.00 0.00 O ATOM 55 CB ASP A 4 25.305 42.370 9.534 1.00 0.00 C ATOM 56 CG ASP A 4 24.071 42.684 10.364 1.00 0.00 C ATOM 57 OD1 ASP A 4 23.041 41.989 10.217 1.00 0.00 O ATOM 58 OD2 ASP A 4 24.155 43.576 11.245 1.00 0.00 O ATOM 0 H ASP A 4 26.577 40.204 7.800 1.00 0.00 H new ATOM 0 HA ASP A 4 24.556 40.585 8.531 1.00 0.00 H new ATOM 0 HB2 ASP A 4 26.026 41.851 10.165 1.00 0.00 H new ATOM 0 HB3 ASP A 4 25.767 43.309 9.228 1.00 0.00 H new ATOM 63 N THR A 5 23.653 41.667 6.313 1.00 0.00 N ATOM 64 CA THR A 5 22.798 42.113 5.229 1.00 0.00 C ATOM 65 C THR A 5 23.320 43.296 4.419 1.00 0.00 C ATOM 66 O THR A 5 22.657 43.762 3.497 1.00 0.00 O ATOM 67 CB THR A 5 21.416 42.439 5.782 1.00 0.00 C ATOM 68 OG1 THR A 5 21.143 41.579 6.859 1.00 0.00 O ATOM 69 CG2 THR A 5 20.226 42.424 4.831 1.00 0.00 C ATOM 0 H THR A 5 23.892 40.684 6.186 1.00 0.00 H new ATOM 0 HA THR A 5 22.768 41.283 4.524 1.00 0.00 H new ATOM 0 HB THR A 5 21.502 43.490 6.059 1.00 0.00 H new ATOM 0 HG1 THR A 5 20.256 41.782 7.223 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.319 42.676 5.380 1.00 0.00 H new ATOM 0 HG22 THR A 5 20.385 43.154 4.037 1.00 0.00 H new ATOM 0 HG23 THR A 5 20.122 41.431 4.395 1.00 0.00 H new