USER MOD reduce.3.24.130724 H: found=0, std=0, add=28, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 29 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 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 38 N ASN A 4 -1.821 7.678 -3.167 1.00 42.11 N ATOM 39 CA ASN A 4 -2.407 8.984 -2.888 1.00 42.13 C ATOM 40 C ASN A 4 -3.377 9.392 -3.993 1.00 34.25 C ATOM 41 O ASN A 4 -3.336 8.878 -5.110 1.00 72.35 O ATOM 42 CB ASN A 4 -1.308 10.039 -2.745 1.00 11.15 C ATOM 43 CG ASN A 4 -0.122 9.765 -3.648 1.00 45.03 C ATOM 44 OD1 ASN A 4 0.851 9.131 -3.239 1.00 42.01 O ATOM 45 ND2 ASN A 4 -0.197 10.243 -4.885 1.00 0.32 N ATOM 0 HA ASN A 4 -2.959 8.914 -1.951 1.00 42.13 H new ATOM 0 HB2 ASN A 4 -1.719 11.021 -2.978 1.00 11.15 H new ATOM 0 HB3 ASN A 4 -0.972 10.071 -1.709 1.00 11.15 H new ATOM 0 HD21 ASN A 4 0.571 10.090 -5.538 1.00 0.32 H new ATOM 0 HD22 ASN A 4 -1.023 10.763 -5.182 1.00 0.32 H new ATOM 52 N PRO A 5 -4.272 10.339 -3.674 1.00 34.42 N ATOM 53 CA PRO A 5 -5.270 10.838 -4.625 1.00 62.42 C ATOM 54 C PRO A 5 -4.643 11.667 -5.740 1.00 41.34 C ATOM 55 O PRO A 5 -3.476 12.055 -5.678 1.00 21.41 O ATOM 56 CB PRO A 5 -6.182 11.709 -3.758 1.00 40.13 C ATOM 57 CG PRO A 5 -5.325 12.136 -2.617 1.00 32.22 C ATOM 58 CD PRO A 5 -4.379 10.995 -2.360 1.00 52.52 C ATOM 0 HA PRO A 5 -5.791 10.027 -5.133 1.00 62.42 H new ATOM 0 HB2 PRO A 5 -6.556 12.568 -4.315 1.00 40.13 H new ATOM 0 HB3 PRO A 5 -7.052 11.150 -3.412 1.00 40.13 H new ATOM 0 HG2 PRO A 5 -4.780 13.048 -2.859 1.00 32.22 H new ATOM 0 HG3 PRO A 5 -5.928 12.349 -1.734 1.00 32.22 H new ATOM 0 HD2 PRO A 5 -3.410 11.348 -2.007 1.00 52.52 H new ATOM 0 HD3 PRO A 5 -4.766 10.315 -1.601 1.00 52.52 H new ATOM 66 N PRO A 6 -5.434 11.948 -6.786 1.00 52.24 N ATOM 67 CA PRO A 6 -4.978 12.736 -7.935 1.00 43.02 C ATOM 68 C PRO A 6 -4.758 14.203 -7.582 1.00 15.11 C ATOM 69 O PRO A 6 -5.714 14.956 -7.394 1.00 1.31 O ATOM 70 CB PRO A 6 -6.123 12.594 -8.941 1.00 32.44 C ATOM 71 CG PRO A 6 -7.326 12.312 -8.107 1.00 43.25 C ATOM 72 CD PRO A 6 -6.836 11.519 -6.928 1.00 3.03 C ATOM 0 HA PRO A 6 -4.016 12.387 -8.311 1.00 43.02 H new ATOM 0 HB2 PRO A 6 -6.251 13.505 -9.526 1.00 32.44 H new ATOM 0 HB3 PRO A 6 -5.932 11.786 -9.647 1.00 32.44 H new ATOM 0 HG2 PRO A 6 -7.802 13.238 -7.784 1.00 43.25 H new ATOM 0 HG3 PRO A 6 -8.070 11.751 -8.672 1.00 43.25 H new ATOM 0 HD2 PRO A 6 -7.415 11.735 -6.030 1.00 3.03 H new ATOM 0 HD3 PRO A 6 -6.912 10.446 -7.106 1.00 3.03 H new ATOM 80 N VAL A 7 -3.494 14.603 -7.493 1.00 41.12 N ATOM 81 CA VAL A 7 -3.149 15.981 -7.164 1.00 13.01 C ATOM 82 C VAL A 7 -1.939 16.451 -7.963 1.00 72.13 C ATOM 83 O VAL A 7 -0.841 16.618 -7.433 1.00 44.22 O ATOM 84 CB VAL A 7 -2.852 16.141 -5.661 1.00 42.32 C ATOM 85 CG1 VAL A 7 -2.597 17.602 -5.320 1.00 63.50 C ATOM 86 CG2 VAL A 7 -3.997 15.583 -4.829 1.00 45.04 C ATOM 0 H VAL A 7 -2.691 13.992 -7.644 1.00 41.12 H new ATOM 0 HA VAL A 7 -4.012 16.594 -7.424 1.00 13.01 H new ATOM 0 HB VAL A 7 -1.952 15.574 -5.424 1.00 42.32 H new ATOM 0 HG11 VAL A 7 -2.389 17.696 -4.254 1.00 63.50 H new ATOM 0 HG12 VAL A 7 -1.742 17.965 -5.890 1.00 63.50 H new ATOM 0 HG13 VAL A 7 -3.478 18.193 -5.571 1.00 63.50 H new ATOM 0 HG21 VAL A 7 -3.770 15.704 -3.770 1.00 45.04 H new ATOM 0 HG22 VAL A 7 -4.915 16.120 -5.067 1.00 45.04 H new ATOM 0 HG23 VAL A 7 -4.127 14.524 -5.053 1.00 45.04 H new