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 -1.791 7.627 -3.285 1.00 43.25 N ATOM 39 CA ASN A 4 -2.426 8.913 -3.023 1.00 0.51 C ATOM 40 C ASN A 4 -3.312 9.332 -4.193 1.00 23.43 C ATOM 41 O ASN A 4 -3.168 8.849 -5.316 1.00 61.31 O ATOM 42 CB ASN A 4 -1.366 9.986 -2.763 1.00 20.44 C ATOM 43 CG ASN A 4 -0.104 9.759 -3.572 1.00 42.32 C ATOM 44 OD1 ASN A 4 -0.066 10.029 -4.773 1.00 34.12 O ATOM 45 ND2 ASN A 4 0.938 9.261 -2.917 1.00 2.45 N ATOM 0 HA ASN A 4 -3.051 8.806 -2.137 1.00 0.51 H new ATOM 0 HB2 ASN A 4 -1.778 10.966 -3.004 1.00 20.44 H new ATOM 0 HB3 ASN A 4 -1.117 9.998 -1.702 1.00 20.44 H new ATOM 0 HD21 ASN A 4 1.814 9.088 -3.409 1.00 2.45 H new ATOM 0 HD22 ASN A 4 0.862 9.052 -1.922 1.00 2.45 H new ATOM 52 N PRO A 5 -4.250 10.252 -3.925 1.00 71.30 N ATOM 53 CA PRO A 5 -5.177 10.756 -4.942 1.00 40.45 C ATOM 54 C PRO A 5 -4.479 11.628 -5.981 1.00 72.00 C ATOM 55 O PRO A 5 -3.330 12.036 -5.813 1.00 1.32 O ATOM 56 CB PRO A 5 -6.176 11.586 -4.132 1.00 42.20 C ATOM 57 CG PRO A 5 -5.425 11.999 -2.913 1.00 62.24 C ATOM 58 CD PRO A 5 -4.478 10.871 -2.609 1.00 33.35 C ATOM 0 HA PRO A 5 -5.636 9.948 -5.511 1.00 40.45 H new ATOM 0 HB2 PRO A 5 -6.521 12.452 -4.697 1.00 42.20 H new ATOM 0 HB3 PRO A 5 -7.059 11.001 -3.874 1.00 42.20 H new ATOM 0 HG2 PRO A 5 -4.882 12.929 -3.085 1.00 62.24 H new ATOM 0 HG3 PRO A 5 -6.103 12.175 -2.078 1.00 62.24 H new ATOM 0 HD2 PRO A 5 -3.549 11.234 -2.169 1.00 33.35 H new ATOM 0 HD3 PRO A 5 -4.910 10.163 -1.902 1.00 33.35 H new ATOM 66 N PRO A 6 -5.188 11.921 -7.081 1.00 52.41 N ATOM 67 CA PRO A 6 -4.656 12.749 -8.168 1.00 75.33 C ATOM 68 C PRO A 6 -4.499 14.210 -7.761 1.00 61.31 C ATOM 69 O PRO A 6 -5.485 14.924 -7.580 1.00 30.13 O ATOM 70 CB PRO A 6 -5.712 12.611 -9.268 1.00 35.12 C ATOM 71 CG PRO A 6 -6.973 12.284 -8.544 1.00 23.31 C ATOM 72 CD PRO A 6 -6.564 11.469 -7.348 1.00 63.32 C ATOM 0 HA PRO A 6 -3.659 12.430 -8.472 1.00 75.33 H new ATOM 0 HB2 PRO A 6 -5.811 13.534 -9.839 1.00 35.12 H new ATOM 0 HB3 PRO A 6 -5.446 11.825 -9.975 1.00 35.12 H new ATOM 0 HG2 PRO A 6 -7.494 13.191 -8.238 1.00 23.31 H new ATOM 0 HG3 PRO A 6 -7.656 11.724 -9.183 1.00 23.31 H new ATOM 0 HD2 PRO A 6 -7.219 11.650 -6.496 1.00 63.32 H new ATOM 0 HD3 PRO A 6 -6.602 10.400 -7.558 1.00 63.32 H new ATOM 80 N VAL A 7 -3.252 14.649 -7.619 1.00 71.44 N ATOM 81 CA VAL A 7 -2.965 16.026 -7.235 1.00 75.42 C ATOM 82 C VAL A 7 -2.001 16.681 -8.218 1.00 34.13 C ATOM 83 O VAL A 7 -0.838 16.939 -7.906 1.00 74.44 O ATOM 84 CB VAL A 7 -2.366 16.100 -5.818 1.00 73.32 C ATOM 85 CG1 VAL A 7 -2.165 17.548 -5.398 1.00 72.24 C ATOM 86 CG2 VAL A 7 -3.256 15.367 -4.825 1.00 65.32 C ATOM 0 H VAL A 7 -2.424 14.071 -7.764 1.00 71.44 H new ATOM 0 HA VAL A 7 -3.913 16.563 -7.249 1.00 75.42 H new ATOM 0 HB VAL A 7 -1.392 15.611 -5.828 1.00 73.32 H new ATOM 0 HG11 VAL A 7 -1.741 17.580 -4.394 1.00 72.24 H new ATOM 0 HG12 VAL A 7 -1.485 18.038 -6.095 1.00 72.24 H new ATOM 0 HG13 VAL A 7 -3.125 18.065 -5.403 1.00 72.24 H new ATOM 0 HG21 VAL A 7 -2.818 15.429 -3.829 1.00 65.32 H new ATOM 0 HG22 VAL A 7 -4.245 15.825 -4.816 1.00 65.32 H new ATOM 0 HG23 VAL A 7 -3.344 14.321 -5.118 1.00 65.32 H new