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 -1.941 7.472 -3.439 1.00 11.34 N ATOM 39 CA ASN A 4 -2.487 8.785 -3.115 1.00 11.41 C ATOM 40 C ASN A 4 -3.437 9.264 -4.208 1.00 74.13 C ATOM 41 O ASN A 4 -3.406 8.790 -5.344 1.00 64.02 O ATOM 42 CB ASN A 4 -1.356 9.799 -2.927 1.00 73.21 C ATOM 43 CG ASN A 4 -0.173 9.520 -3.834 1.00 55.03 C ATOM 44 OD1 ASN A 4 -0.179 9.885 -5.010 1.00 74.31 O ATOM 45 ND2 ASN A 4 0.849 8.870 -3.290 1.00 51.14 N ATOM 0 HA ASN A 4 -3.047 8.698 -2.184 1.00 11.41 H new ATOM 0 HB2 ASN A 4 -1.734 10.802 -3.126 1.00 73.21 H new ATOM 0 HB3 ASN A 4 -1.026 9.783 -1.888 1.00 73.21 H new ATOM 0 HD21 ASN A 4 1.673 8.654 -3.851 1.00 51.14 H new ATOM 0 HD22 ASN A 4 0.810 8.587 -2.311 1.00 51.14 H new ATOM 52 N PRO A 5 -4.304 10.227 -3.860 1.00 22.34 N ATOM 53 CA PRO A 5 -5.279 10.792 -4.797 1.00 21.40 C ATOM 54 C PRO A 5 -4.619 11.641 -5.878 1.00 11.01 C ATOM 55 O PRO A 5 -3.441 11.988 -5.795 1.00 42.33 O ATOM 56 CB PRO A 5 -6.168 11.660 -3.903 1.00 73.34 C ATOM 57 CG PRO A 5 -5.305 12.017 -2.743 1.00 34.24 C ATOM 58 CD PRO A 5 -4.398 10.838 -2.523 1.00 42.23 C ATOM 0 HA PRO A 5 -5.822 10.017 -5.337 1.00 21.40 H new ATOM 0 HB2 PRO A 5 -6.511 12.550 -4.430 1.00 73.34 H new ATOM 0 HB3 PRO A 5 -7.057 11.117 -3.583 1.00 73.34 H new ATOM 0 HG2 PRO A 5 -4.729 12.919 -2.948 1.00 34.24 H new ATOM 0 HG3 PRO A 5 -5.906 12.217 -1.856 1.00 34.24 H new ATOM 0 HD2 PRO A 5 -3.420 11.146 -2.152 1.00 42.23 H new ATOM 0 HD3 PRO A 5 -4.812 10.144 -1.792 1.00 42.23 H new ATOM 66 N PRO A 6 -5.395 11.985 -6.917 1.00 4.22 N ATOM 67 CA PRO A 6 -4.906 12.799 -8.034 1.00 12.43 C ATOM 68 C PRO A 6 -4.643 14.245 -7.626 1.00 24.24 C ATOM 69 O PRO A 6 -5.574 15.010 -7.377 1.00 14.10 O ATOM 70 CB PRO A 6 -6.049 12.730 -9.049 1.00 54.53 C ATOM 71 CG PRO A 6 -7.265 12.458 -8.233 1.00 74.51 C ATOM 72 CD PRO A 6 -6.808 11.606 -7.081 1.00 12.52 C ATOM 0 HA PRO A 6 -3.953 12.434 -8.418 1.00 12.43 H new ATOM 0 HB2 PRO A 6 -6.144 13.665 -9.602 1.00 54.53 H new ATOM 0 HB3 PRO A 6 -5.880 11.942 -9.782 1.00 54.53 H new ATOM 0 HG2 PRO A 6 -7.713 13.386 -7.878 1.00 74.51 H new ATOM 0 HG3 PRO A 6 -8.024 11.943 -8.823 1.00 74.51 H new ATOM 0 HD2 PRO A 6 -7.385 11.807 -6.179 1.00 12.52 H new ATOM 0 HD3 PRO A 6 -6.917 10.544 -7.299 1.00 12.52 H new ATOM 80 N VAL A 7 -3.367 14.613 -7.559 1.00 31.12 N ATOM 81 CA VAL A 7 -2.981 15.967 -7.182 1.00 40.54 C ATOM 82 C VAL A 7 -1.861 16.488 -8.076 1.00 25.13 C ATOM 83 O VAL A 7 -0.713 16.634 -7.653 1.00 53.13 O ATOM 84 CB VAL A 7 -2.524 16.033 -5.713 1.00 65.11 C ATOM 85 CG1 VAL A 7 -2.220 17.468 -5.312 1.00 5.24 C ATOM 86 CG2 VAL A 7 -3.578 15.427 -4.800 1.00 15.24 C ATOM 0 H VAL A 7 -2.584 13.992 -7.761 1.00 31.12 H new ATOM 0 HA VAL A 7 -3.864 16.594 -7.308 1.00 40.54 H new ATOM 0 HB VAL A 7 -1.608 15.451 -5.609 1.00 65.11 H new ATOM 0 HG11 VAL A 7 -1.899 17.495 -4.271 1.00 5.24 H new ATOM 0 HG12 VAL A 7 -1.427 17.863 -5.947 1.00 5.24 H new ATOM 0 HG13 VAL A 7 -3.116 18.077 -5.431 1.00 5.24 H new ATOM 0 HG21 VAL A 7 -3.239 15.482 -3.766 1.00 15.24 H new ATOM 0 HG22 VAL A 7 -4.512 15.979 -4.905 1.00 15.24 H new ATOM 0 HG23 VAL A 7 -3.740 14.384 -5.074 1.00 15.24 H new