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=-0.074) USER MOD ----------------------------------------------------------------- ATOM 38 N ASN A 4 -2.437 7.519 -3.166 1.00 22.43 N ATOM 39 CA ASN A 4 -2.838 8.900 -2.925 1.00 4.03 C ATOM 40 C ASN A 4 -3.839 9.367 -3.976 1.00 54.14 C ATOM 41 O ASN A 4 -3.951 8.795 -5.061 1.00 33.44 O ATOM 42 CB ASN A 4 -1.612 9.817 -2.929 1.00 35.54 C ATOM 43 CG ASN A 4 -0.545 9.351 -3.900 1.00 31.21 C ATOM 44 OD1 ASN A 4 0.289 8.509 -3.566 1.00 3.40 O ATOM 45 ND2 ASN A 4 -0.567 9.898 -5.110 1.00 31.41 N ATOM 0 HA ASN A 4 -3.316 8.948 -1.947 1.00 4.03 H new ATOM 0 HB2 ASN A 4 -1.920 10.830 -3.190 1.00 35.54 H new ATOM 0 HB3 ASN A 4 -1.191 9.861 -1.924 1.00 35.54 H new ATOM 0 HD21 ASN A 4 0.126 9.624 -5.806 1.00 31.41 H new ATOM 0 HD22 ASN A 4 -1.277 10.592 -5.343 1.00 31.41 H new ATOM 52 N PRO A 5 -4.586 10.433 -3.651 1.00 24.05 N ATOM 53 CA PRO A 5 -5.590 11.002 -4.554 1.00 35.33 C ATOM 54 C PRO A 5 -4.962 11.688 -5.762 1.00 0.24 C ATOM 55 O PRO A 5 -3.756 11.930 -5.810 1.00 42.43 O ATOM 56 CB PRO A 5 -6.318 12.024 -3.676 1.00 60.44 C ATOM 57 CG PRO A 5 -5.326 12.399 -2.630 1.00 40.45 C ATOM 58 CD PRO A 5 -4.505 11.165 -2.376 1.00 15.35 C ATOM 0 HA PRO A 5 -6.243 10.236 -4.971 1.00 35.33 H new ATOM 0 HB2 PRO A 5 -6.630 12.893 -4.255 1.00 60.44 H new ATOM 0 HB3 PRO A 5 -7.218 11.596 -3.233 1.00 60.44 H new ATOM 0 HG2 PRO A 5 -4.697 13.224 -2.966 1.00 40.45 H new ATOM 0 HG3 PRO A 5 -5.825 12.730 -1.719 1.00 40.45 H new ATOM 0 HD2 PRO A 5 -3.475 11.413 -2.120 1.00 15.35 H new ATOM 0 HD3 PRO A 5 -4.906 10.578 -1.550 1.00 15.35 H new ATOM 66 N PRO A 6 -5.797 12.010 -6.761 1.00 3.52 N ATOM 67 CA PRO A 6 -5.345 12.675 -7.987 1.00 25.22 C ATOM 68 C PRO A 6 -4.923 14.120 -7.742 1.00 32.33 C ATOM 69 O PRO A 6 -5.717 15.045 -7.910 1.00 41.54 O ATOM 70 CB PRO A 6 -6.577 12.624 -8.893 1.00 60.42 C ATOM 71 CG PRO A 6 -7.732 12.537 -7.957 1.00 15.31 C ATOM 72 CD PRO A 6 -7.246 11.752 -6.770 1.00 73.34 C ATOM 0 HA PRO A 6 -4.466 12.191 -8.412 1.00 25.22 H new ATOM 0 HB2 PRO A 6 -6.643 13.512 -9.522 1.00 60.42 H new ATOM 0 HB3 PRO A 6 -6.542 11.763 -9.560 1.00 60.42 H new ATOM 0 HG2 PRO A 6 -8.067 13.530 -7.657 1.00 15.31 H new ATOM 0 HG3 PRO A 6 -8.581 12.044 -8.430 1.00 15.31 H new ATOM 0 HD2 PRO A 6 -7.719 12.086 -5.847 1.00 73.34 H new ATOM 0 HD3 PRO A 6 -7.464 10.689 -6.874 1.00 73.34 H new ATOM 80 N VAL A 7 -3.669 14.306 -7.343 1.00 41.10 N ATOM 81 CA VAL A 7 -3.142 15.639 -7.076 1.00 64.02 C ATOM 82 C VAL A 7 -1.720 15.784 -7.608 1.00 11.15 C ATOM 83 O VAL A 7 -0.747 15.802 -6.853 1.00 35.22 O ATOM 84 CB VAL A 7 -3.149 15.954 -5.569 1.00 11.15 C ATOM 85 CG1 VAL A 7 -2.750 17.401 -5.323 1.00 43.13 C ATOM 86 CG2 VAL A 7 -4.517 15.661 -4.970 1.00 43.12 C ATOM 0 H VAL A 7 -2.999 13.551 -7.198 1.00 41.10 H new ATOM 0 HA VAL A 7 -3.793 16.346 -7.590 1.00 64.02 H new ATOM 0 HB VAL A 7 -2.417 15.312 -5.079 1.00 11.15 H new ATOM 0 HG11 VAL A 7 -2.761 17.604 -4.252 1.00 43.13 H new ATOM 0 HG12 VAL A 7 -1.748 17.574 -5.715 1.00 43.13 H new ATOM 0 HG13 VAL A 7 -3.455 18.063 -5.825 1.00 43.13 H new ATOM 0 HG21 VAL A 7 -4.504 15.889 -3.904 1.00 43.12 H new ATOM 0 HG22 VAL A 7 -5.270 16.276 -5.464 1.00 43.12 H new ATOM 0 HG23 VAL A 7 -4.759 14.608 -5.113 1.00 43.12 H new