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= -0.0224 X(o=-0.022,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 38 N ASN A 4 -1.559 7.587 -3.742 1.00 22.20 N ATOM 39 CA ASN A 4 -2.055 8.909 -3.376 1.00 65.22 C ATOM 40 C ASN A 4 -3.147 9.365 -4.338 1.00 53.21 C ATOM 41 O ASN A 4 -3.273 8.865 -5.456 1.00 55.20 O ATOM 42 CB ASN A 4 -0.909 9.922 -3.371 1.00 5.55 C ATOM 43 CG ASN A 4 0.137 9.619 -4.426 1.00 51.25 C ATOM 44 OD1 ASN A 4 0.968 8.728 -4.255 1.00 21.52 O ATOM 45 ND2 ASN A 4 0.099 10.362 -5.526 1.00 44.34 N ATOM 0 HA ASN A 4 -2.481 8.846 -2.374 1.00 65.22 H new ATOM 0 HB2 ASN A 4 -1.311 10.921 -3.538 1.00 5.55 H new ATOM 0 HB3 ASN A 4 -0.438 9.928 -2.388 1.00 5.55 H new ATOM 0 HD21 ASN A 4 0.777 10.204 -6.272 1.00 44.34 H new ATOM 0 HD22 ASN A 4 -0.608 11.090 -5.625 1.00 44.34 H new ATOM 52 N PRO A 5 -3.957 10.339 -3.895 1.00 22.41 N ATOM 53 CA PRO A 5 -5.053 10.885 -4.701 1.00 4.11 C ATOM 54 C PRO A 5 -4.549 11.707 -5.882 1.00 50.33 C ATOM 55 O PRO A 5 -3.371 12.052 -5.972 1.00 44.40 O ATOM 56 CB PRO A 5 -5.809 11.776 -3.713 1.00 12.41 C ATOM 57 CG PRO A 5 -4.794 12.157 -2.692 1.00 4.23 C ATOM 58 CD PRO A 5 -3.864 10.981 -2.573 1.00 74.11 C ATOM 0 HA PRO A 5 -5.666 10.099 -5.143 1.00 4.11 H new ATOM 0 HB2 PRO A 5 -6.221 12.655 -4.208 1.00 12.41 H new ATOM 0 HB3 PRO A 5 -6.645 11.244 -3.260 1.00 12.41 H new ATOM 0 HG2 PRO A 5 -4.253 13.053 -2.995 1.00 4.23 H new ATOM 0 HG3 PRO A 5 -5.267 12.379 -1.735 1.00 4.23 H new ATOM 0 HD2 PRO A 5 -2.845 11.296 -2.350 1.00 74.11 H new ATOM 0 HD3 PRO A 5 -4.171 10.305 -1.775 1.00 74.11 H new ATOM 66 N PRO A 6 -5.461 12.030 -6.811 1.00 71.13 N ATOM 67 CA PRO A 6 -5.132 12.817 -8.004 1.00 33.43 C ATOM 68 C PRO A 6 -4.815 14.270 -7.670 1.00 4.21 C ATOM 69 O PRO A 6 -5.707 15.116 -7.623 1.00 55.42 O ATOM 70 CB PRO A 6 -6.405 12.728 -8.849 1.00 53.12 C ATOM 71 CG PRO A 6 -7.496 12.478 -7.866 1.00 73.01 C ATOM 72 CD PRO A 6 -6.884 11.652 -6.769 1.00 3.21 C ATOM 0 HA PRO A 6 -4.242 12.441 -8.508 1.00 33.43 H new ATOM 0 HB2 PRO A 6 -6.576 13.650 -9.405 1.00 53.12 H new ATOM 0 HB3 PRO A 6 -6.339 11.923 -9.580 1.00 53.12 H new ATOM 0 HG2 PRO A 6 -7.891 13.416 -7.475 1.00 73.01 H new ATOM 0 HG3 PRO A 6 -8.329 11.952 -8.333 1.00 73.01 H new ATOM 0 HD2 PRO A 6 -7.331 11.876 -5.800 1.00 3.21 H new ATOM 0 HD3 PRO A 6 -7.022 10.585 -6.945 1.00 3.21 H new ATOM 80 N VAL A 7 -3.537 14.554 -7.439 1.00 23.25 N ATOM 81 CA VAL A 7 -3.101 15.906 -7.110 1.00 61.15 C ATOM 82 C VAL A 7 -2.035 16.391 -8.086 1.00 5.52 C ATOM 83 O VAL A 7 -0.861 16.532 -7.742 1.00 2.25 O ATOM 84 CB VAL A 7 -2.543 15.984 -5.677 1.00 34.42 C ATOM 85 CG1 VAL A 7 -2.258 17.427 -5.292 1.00 15.40 C ATOM 86 CG2 VAL A 7 -3.511 15.342 -4.694 1.00 11.22 C ATOM 0 H VAL A 7 -2.785 13.865 -7.474 1.00 23.25 H new ATOM 0 HA VAL A 7 -3.978 16.548 -7.185 1.00 61.15 H new ATOM 0 HB VAL A 7 -1.604 15.432 -5.641 1.00 34.42 H new ATOM 0 HG11 VAL A 7 -1.864 17.462 -4.276 1.00 15.40 H new ATOM 0 HG12 VAL A 7 -1.525 17.849 -5.980 1.00 15.40 H new ATOM 0 HG13 VAL A 7 -3.180 18.006 -5.344 1.00 15.40 H new ATOM 0 HG21 VAL A 7 -3.101 15.406 -3.686 1.00 11.22 H new ATOM 0 HG22 VAL A 7 -4.467 15.864 -4.731 1.00 11.22 H new ATOM 0 HG23 VAL A 7 -3.659 14.295 -4.960 1.00 11.22 H new