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 69:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 37 N ASN A 3 29.086 41.997 5.416 1.00 0.00 N ATOM 38 CA ASN A 3 28.525 40.802 6.019 1.00 0.00 C ATOM 39 C ASN A 3 27.090 41.065 6.438 1.00 0.00 C ATOM 40 O ASN A 3 26.156 40.686 5.731 1.00 0.00 O ATOM 41 CB ASN A 3 29.476 40.235 7.066 1.00 0.00 C ATOM 42 CG ASN A 3 30.929 39.892 6.764 1.00 0.00 C ATOM 43 OD1 ASN A 3 31.883 40.210 7.468 1.00 0.00 O ATOM 44 ND2 ASN A 3 31.166 39.071 5.741 1.00 0.00 N ATOM 0 HA ASN A 3 28.440 39.985 5.303 1.00 0.00 H new ATOM 0 HB2 ASN A 3 29.491 40.948 7.890 1.00 0.00 H new ATOM 0 HB3 ASN A 3 29.014 39.322 7.443 1.00 0.00 H new ATOM 0 HD21 ASN A 3 32.112 38.732 5.568 1.00 0.00 H new ATOM 0 HD22 ASN A 3 30.401 38.782 5.131 1.00 0.00 H new ATOM 51 N ASP A 4 26.886 41.764 7.552 1.00 0.00 N ATOM 52 CA ASP A 4 25.559 42.090 8.051 1.00 0.00 C ATOM 53 C ASP A 4 24.808 43.003 7.094 1.00 0.00 C ATOM 54 O ASP A 4 25.206 44.130 6.827 1.00 0.00 O ATOM 55 CB ASP A 4 25.490 42.703 9.450 1.00 0.00 C ATOM 56 CG ASP A 4 24.128 42.592 10.132 1.00 0.00 C ATOM 57 OD1 ASP A 4 24.060 42.126 11.291 1.00 0.00 O ATOM 58 OD2 ASP A 4 23.125 42.960 9.479 1.00 0.00 O ATOM 0 H ASP A 4 27.643 42.121 8.135 1.00 0.00 H new ATOM 0 HA ASP A 4 25.088 41.110 8.123 1.00 0.00 H new ATOM 0 HB2 ASP A 4 26.237 42.220 10.080 1.00 0.00 H new ATOM 0 HB3 ASP A 4 25.763 43.756 9.384 1.00 0.00 H new ATOM 63 N THR A 5 23.724 42.447 6.541 1.00 0.00 N ATOM 64 CA THR A 5 22.761 43.067 5.663 1.00 0.00 C ATOM 65 C THR A 5 23.378 43.374 4.312 1.00 0.00 C ATOM 66 O THR A 5 22.787 44.017 3.443 1.00 0.00 O ATOM 67 CB THR A 5 22.007 44.227 6.312 1.00 0.00 C ATOM 68 OG1 THR A 5 21.451 43.832 7.548 1.00 0.00 O ATOM 69 CG2 THR A 5 20.787 44.840 5.619 1.00 0.00 C ATOM 0 H THR A 5 23.491 41.470 6.720 1.00 0.00 H new ATOM 0 HA THR A 5 21.970 42.343 5.469 1.00 0.00 H new ATOM 0 HB THR A 5 22.811 44.963 6.314 1.00 0.00 H new ATOM 0 HG1 THR A 5 22.170 43.676 8.195 1.00 0.00 H new ATOM 0 HG21 THR A 5 20.389 45.649 6.232 1.00 0.00 H new ATOM 0 HG22 THR A 5 21.081 45.233 4.646 1.00 0.00 H new ATOM 0 HG23 THR A 5 20.022 44.075 5.485 1.00 0.00 H new