USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 56 hydrogens (5 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 ----------------------------------------------------------------- HETATM 1 C ACE A 1 2.976 1.384 -1.317 1.00 15.43 C HETATM 2 O ACE A 1 2.303 0.844 -0.439 1.00 5.00 O HETATM 3 CH3 ACE A 1 4.137 0.702 -1.954 1.00 33.32 C HETATM 0 H1 ACE A 1 3.962 0.610 -3.026 1.00 33.32 H new HETATM 0 H2 ACE A 1 5.041 1.286 -1.783 1.00 33.32 H new HETATM 0 H3 ACE A 1 4.259 -0.290 -1.520 1.00 33.32 H new ATOM 7 N GLU A 2 2.727 2.610 -1.768 1.00 24.00 N ATOM 8 CA GLU A 2 1.625 3.408 -1.244 1.00 23.25 C ATOM 9 C GLU A 2 0.733 3.912 -2.374 1.00 11.51 C ATOM 10 O GLU A 2 0.984 3.639 -3.548 1.00 5.33 O ATOM 11 CB GLU A 2 2.162 4.591 -0.436 1.00 3.31 C ATOM 12 CG GLU A 2 2.882 5.629 -1.281 1.00 61.42 C ATOM 13 CD GLU A 2 3.933 6.391 -0.499 1.00 3.43 C ATOM 14 OE1 GLU A 2 3.610 6.887 0.601 1.00 32.33 O ATOM 15 OE2 GLU A 2 5.079 6.493 -0.986 1.00 15.34 O ATOM 0 H GLU A 2 3.274 3.072 -2.495 1.00 24.00 H new ATOM 0 HA GLU A 2 1.028 2.772 -0.590 1.00 23.25 H new ATOM 0 HB2 GLU A 2 1.333 5.070 0.085 1.00 3.31 H new ATOM 0 HB3 GLU A 2 2.845 4.219 0.327 1.00 3.31 H new ATOM 0 HG2 GLU A 2 3.354 5.136 -2.131 1.00 61.42 H new ATOM 0 HG3 GLU A 2 2.154 6.332 -1.684 1.00 61.42 H new ATOM 22 N VAL A 3 -0.312 4.650 -2.011 1.00 4.20 N ATOM 23 CA VAL A 3 -1.242 5.194 -2.993 1.00 62.02 C ATOM 24 C VAL A 3 -1.829 6.519 -2.520 1.00 21.24 C ATOM 25 O VAL A 3 -2.173 6.673 -1.349 1.00 2.54 O ATOM 26 CB VAL A 3 -2.391 4.210 -3.283 1.00 1.12 C ATOM 27 CG1 VAL A 3 -3.244 4.004 -2.040 1.00 41.44 C ATOM 28 CG2 VAL A 3 -3.238 4.708 -4.445 1.00 24.54 C ATOM 0 H VAL A 3 -0.535 4.885 -1.044 1.00 4.20 H new ATOM 0 HA VAL A 3 -0.674 5.358 -3.909 1.00 62.02 H new ATOM 0 HB VAL A 3 -1.961 3.248 -3.563 1.00 1.12 H new ATOM 0 HG11 VAL A 3 -4.051 3.306 -2.264 1.00 41.44 H new ATOM 0 HG12 VAL A 3 -2.627 3.600 -1.238 1.00 41.44 H new ATOM 0 HG13 VAL A 3 -3.667 4.959 -1.727 1.00 41.44 H new ATOM 0 HG21 VAL A 3 -4.045 4.001 -4.636 1.00 24.54 H new ATOM 0 HG22 VAL A 3 -3.660 5.682 -4.196 1.00 24.54 H new ATOM 0 HG23 VAL A 3 -2.616 4.799 -5.336 1.00 24.54 H new 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 H ASN A 4 -1.661 7.360 -4.413 1.00 11.34 H new 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 ATOM 96 N PRO A 8 -2.198 16.775 -9.341 1.00 52.45 N ATOM 97 CA PRO A 8 -1.235 17.285 -10.322 1.00 3.55 C ATOM 98 C PRO A 8 -0.793 18.712 -10.012 1.00 21.30 C ATOM 99 O PRO A 8 -1.635 19.607 -9.973 1.00 50.40 O ATOM 100 CB PRO A 8 -2.012 17.241 -11.640 1.00 21.55 C ATOM 101 CG PRO A 8 -3.444 17.329 -11.238 1.00 42.21 C ATOM 102 CD PRO A 8 -3.547 16.625 -9.913 1.00 41.43 C ATOM 0 HA PRO A 8 -0.316 16.698 -10.334 1.00 3.55 H new ATOM 0 HB2 PRO A 8 -1.732 18.068 -12.292 1.00 21.55 H new ATOM 0 HB3 PRO A 8 -1.810 16.321 -12.188 1.00 21.55 H new ATOM 0 HG2 PRO A 8 -3.762 18.368 -11.153 1.00 42.21 H new ATOM 0 HG3 PRO A 8 -4.087 16.858 -11.981 1.00 42.21 H new ATOM 0 HD2 PRO A 8 -4.306 17.078 -9.275 1.00 41.43 H new ATOM 0 HD3 PRO A 8 -3.817 15.576 -10.035 1.00 41.43 H new HETATM 110 N NH2 A 9 0.503 18.890 -9.801 1.00 41.44 N TER 113 NH2 A 9