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=-0.25) USER MOD ----------------------------------------------------------------- ATOM 38 N ASN A 4 -1.995 7.601 -3.435 1.00 22.33 N ATOM 39 CA ASN A 4 -2.544 8.923 -3.157 1.00 21.14 C ATOM 40 C ASN A 4 -3.491 9.364 -4.269 1.00 23.32 C ATOM 41 O ASN A 4 -3.454 8.853 -5.388 1.00 62.43 O ATOM 42 CB ASN A 4 -1.415 9.944 -2.998 1.00 33.30 C ATOM 43 CG ASN A 4 -0.229 9.637 -3.891 1.00 43.11 C ATOM 44 OD1 ASN A 4 0.599 8.783 -3.572 1.00 14.24 O ATOM 45 ND2 ASN A 4 -0.140 10.335 -5.018 1.00 33.25 N ATOM 0 HA ASN A 4 -3.108 8.866 -2.226 1.00 21.14 H new ATOM 0 HB2 ASN A 4 -1.793 10.939 -3.230 1.00 33.30 H new ATOM 0 HB3 ASN A 4 -1.089 9.962 -1.958 1.00 33.30 H new ATOM 0 HD21 ASN A 4 0.637 10.173 -5.658 1.00 33.25 H new ATOM 0 HD22 ASN A 4 -0.849 11.033 -5.243 1.00 33.25 H new ATOM 52 N PRO A 5 -4.360 10.336 -3.955 1.00 61.02 N ATOM 53 CA PRO A 5 -5.332 10.868 -4.914 1.00 52.24 C ATOM 54 C PRO A 5 -4.670 11.683 -6.020 1.00 65.42 C ATOM 55 O PRO A 5 -3.492 12.034 -5.945 1.00 10.33 O ATOM 56 CB PRO A 5 -6.226 11.764 -4.053 1.00 73.23 C ATOM 57 CG PRO A 5 -5.368 12.160 -2.902 1.00 15.33 C ATOM 58 CD PRO A 5 -4.460 10.991 -2.640 1.00 41.02 C ATOM 0 HA PRO A 5 -5.871 10.074 -5.430 1.00 52.24 H new ATOM 0 HB2 PRO A 5 -6.567 12.636 -4.611 1.00 73.23 H new ATOM 0 HB3 PRO A 5 -7.116 11.231 -3.719 1.00 73.23 H new ATOM 0 HG2 PRO A 5 -4.793 13.056 -3.134 1.00 15.33 H new ATOM 0 HG3 PRO A 5 -5.973 12.388 -2.025 1.00 15.33 H new ATOM 0 HD2 PRO A 5 -3.484 11.313 -2.276 1.00 41.02 H new ATOM 0 HD3 PRO A 5 -4.875 10.320 -1.887 1.00 41.02 H new ATOM 66 N PRO A 6 -5.441 11.991 -7.073 1.00 15.12 N ATOM 67 CA PRO A 6 -4.950 12.769 -8.214 1.00 60.21 C ATOM 68 C PRO A 6 -4.690 14.227 -7.853 1.00 11.32 C ATOM 69 O PRO A 6 -5.597 15.059 -7.896 1.00 43.12 O ATOM 70 CB PRO A 6 -6.089 12.665 -9.231 1.00 71.43 C ATOM 71 CG PRO A 6 -7.308 12.417 -8.411 1.00 62.31 C ATOM 72 CD PRO A 6 -6.854 11.605 -7.230 1.00 22.13 C ATOM 0 HA PRO A 6 -3.995 12.393 -8.583 1.00 60.21 H new ATOM 0 HB2 PRO A 6 -6.184 13.581 -9.814 1.00 71.43 H new ATOM 0 HB3 PRO A 6 -5.916 11.854 -9.938 1.00 71.43 H new ATOM 0 HG2 PRO A 6 -7.759 13.355 -8.089 1.00 62.31 H new ATOM 0 HG3 PRO A 6 -8.063 11.881 -8.986 1.00 62.31 H new ATOM 0 HD2 PRO A 6 -7.435 11.835 -6.337 1.00 22.13 H new ATOM 0 HD3 PRO A 6 -6.961 10.536 -7.413 1.00 22.13 H new ATOM 80 N VAL A 7 -3.446 14.531 -7.497 1.00 11.43 N ATOM 81 CA VAL A 7 -3.067 15.890 -7.129 1.00 44.44 C ATOM 82 C VAL A 7 -1.901 16.384 -7.979 1.00 3.03 C ATOM 83 O VAL A 7 -0.774 16.530 -7.505 1.00 44.24 O ATOM 84 CB VAL A 7 -2.679 15.982 -5.642 1.00 4.24 C ATOM 85 CG1 VAL A 7 -2.389 17.424 -5.253 1.00 52.00 C ATOM 86 CG2 VAL A 7 -3.777 15.396 -4.768 1.00 32.02 C ATOM 0 H VAL A 7 -2.684 13.855 -7.456 1.00 11.43 H new ATOM 0 HA VAL A 7 -3.937 16.521 -7.309 1.00 44.44 H new ATOM 0 HB VAL A 7 -1.771 15.399 -5.485 1.00 4.24 H new ATOM 0 HG11 VAL A 7 -2.117 17.469 -4.199 1.00 52.00 H new ATOM 0 HG12 VAL A 7 -1.566 17.805 -5.857 1.00 52.00 H new ATOM 0 HG13 VAL A 7 -3.277 18.033 -5.424 1.00 52.00 H new ATOM 0 HG21 VAL A 7 -3.486 15.469 -3.720 1.00 32.02 H new ATOM 0 HG22 VAL A 7 -4.703 15.949 -4.927 1.00 32.02 H new ATOM 0 HG23 VAL A 7 -3.930 14.349 -5.030 1.00 32.02 H new