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 -1.348 7.617 -3.762 1.00 21.15 N ATOM 39 CA ASN A 4 -1.876 8.924 -3.386 1.00 62.33 C ATOM 40 C ASN A 4 -3.008 9.341 -4.320 1.00 11.33 C ATOM 41 O ASN A 4 -3.148 8.833 -5.432 1.00 51.44 O ATOM 42 CB ASN A 4 -0.763 9.974 -3.414 1.00 71.55 C ATOM 43 CG ASN A 4 0.263 9.700 -4.497 1.00 73.13 C ATOM 44 OD1 ASN A 4 -0.008 9.882 -5.684 1.00 62.14 O ATOM 45 ND2 ASN A 4 1.448 9.260 -4.091 1.00 61.35 N ATOM 0 HA ASN A 4 -2.272 8.852 -2.373 1.00 62.33 H new ATOM 0 HB2 ASN A 4 -1.201 10.959 -3.573 1.00 71.55 H new ATOM 0 HB3 ASN A 4 -0.266 9.999 -2.444 1.00 71.55 H new ATOM 0 HD21 ASN A 4 2.178 9.058 -4.774 1.00 61.35 H new ATOM 0 HD22 ASN A 4 1.628 9.124 -3.096 1.00 61.35 H new ATOM 52 N PRO A 5 -3.836 10.290 -3.858 1.00 32.04 N ATOM 53 CA PRO A 5 -4.970 10.798 -4.635 1.00 51.14 C ATOM 54 C PRO A 5 -4.525 11.632 -5.832 1.00 71.43 C ATOM 55 O PRO A 5 -3.361 12.014 -5.955 1.00 32.13 O ATOM 56 CB PRO A 5 -5.728 11.669 -3.630 1.00 32.51 C ATOM 57 CG PRO A 5 -4.698 12.085 -2.638 1.00 13.44 C ATOM 58 CD PRO A 5 -3.729 10.940 -2.541 1.00 20.14 C ATOM 0 HA PRO A 5 -5.569 9.991 -5.057 1.00 51.14 H new ATOM 0 HB2 PRO A 5 -6.181 12.533 -4.117 1.00 32.51 H new ATOM 0 HB3 PRO A 5 -6.535 11.113 -3.153 1.00 32.51 H new ATOM 0 HG2 PRO A 5 -4.194 12.997 -2.958 1.00 13.44 H new ATOM 0 HG3 PRO A 5 -5.152 12.295 -1.669 1.00 13.44 H new ATOM 0 HD2 PRO A 5 -2.715 11.288 -2.346 1.00 20.14 H new ATOM 0 HD3 PRO A 5 -3.993 10.257 -1.733 1.00 20.14 H new ATOM 66 N PRO A 6 -5.472 11.921 -6.737 1.00 43.43 N ATOM 67 CA PRO A 6 -5.200 12.714 -7.940 1.00 74.24 C ATOM 68 C PRO A 6 -4.921 14.178 -7.619 1.00 63.14 C ATOM 69 O PRO A 6 -5.842 14.987 -7.511 1.00 50.32 O ATOM 70 CB PRO A 6 -6.492 12.581 -8.751 1.00 12.40 C ATOM 71 CG PRO A 6 -7.548 12.300 -7.738 1.00 42.21 C ATOM 72 CD PRO A 6 -6.880 11.499 -6.655 1.00 62.54 C ATOM 0 HA PRO A 6 -4.312 12.365 -8.466 1.00 74.24 H new ATOM 0 HB2 PRO A 6 -6.708 13.495 -9.305 1.00 12.40 H new ATOM 0 HB3 PRO A 6 -6.420 11.775 -9.481 1.00 12.40 H new ATOM 0 HG2 PRO A 6 -7.963 13.226 -7.339 1.00 42.21 H new ATOM 0 HG3 PRO A 6 -8.375 11.745 -8.180 1.00 42.21 H new ATOM 0 HD2 PRO A 6 -7.307 11.713 -5.675 1.00 62.54 H new ATOM 0 HD3 PRO A 6 -6.989 10.427 -6.823 1.00 62.54 H new ATOM 80 N VAL A 7 -3.643 14.512 -7.468 1.00 40.35 N ATOM 81 CA VAL A 7 -3.242 15.880 -7.161 1.00 62.04 C ATOM 82 C VAL A 7 -2.155 16.362 -8.116 1.00 75.44 C ATOM 83 O VAL A 7 -0.987 16.494 -7.751 1.00 72.03 O ATOM 84 CB VAL A 7 -2.729 16.003 -5.714 1.00 71.02 C ATOM 85 CG1 VAL A 7 -2.415 17.453 -5.380 1.00 54.41 C ATOM 86 CG2 VAL A 7 -3.746 15.431 -4.739 1.00 33.44 C ATOM 0 H VAL A 7 -2.868 13.854 -7.553 1.00 40.35 H new ATOM 0 HA VAL A 7 -4.128 16.503 -7.279 1.00 62.04 H new ATOM 0 HB VAL A 7 -1.808 15.427 -5.623 1.00 71.02 H new ATOM 0 HG11 VAL A 7 -2.054 17.520 -4.354 1.00 54.41 H new ATOM 0 HG12 VAL A 7 -1.648 17.825 -6.059 1.00 54.41 H new ATOM 0 HG13 VAL A 7 -3.318 18.055 -5.487 1.00 54.41 H new ATOM 0 HG21 VAL A 7 -3.368 15.526 -3.721 1.00 33.44 H new ATOM 0 HG22 VAL A 7 -4.685 15.978 -4.830 1.00 33.44 H new ATOM 0 HG23 VAL A 7 -3.916 14.379 -4.966 1.00 33.44 H new