USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 69 hydrogens (39 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 7 A2G O3 : rot 100:sc= 0.301 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.278 USER MOD Single : A 10 A2G O3 : rot 101:sc= 0.253 USER MOD Single : A 10 A2G O4 : rot 95:sc= 0.291 USER MOD Single : A 13 A2G O3 : rot 107:sc= 0.323 USER MOD Single : A 13 A2G O4 : rot 94:sc= 0.279 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 29.204 4.957 -11.032 1.00 0.00 C HETATM 2 O ACE A 0 30.030 5.395 -11.835 1.00 0.00 O HETATM 3 CH3 ACE A 0 28.797 3.498 -10.966 1.00 0.00 C HETATM 0 H1 ACE A 0 29.030 3.100 -9.978 1.00 0.00 H new HETATM 0 H2 ACE A 0 27.726 3.410 -11.150 1.00 0.00 H new HETATM 0 H3 ACE A 0 29.342 2.934 -11.722 1.00 0.00 H new ATOM 7 N SER A 1 28.578 5.721 -10.135 1.00 0.00 N ATOM 8 CA SER A 1 28.832 7.157 -10.034 1.00 0.00 C ATOM 9 C SER A 1 30.104 7.440 -9.225 1.00 0.00 C ATOM 10 O SER A 1 30.928 6.546 -9.021 1.00 0.00 O ATOM 11 CB SER A 1 27.622 7.855 -9.404 1.00 0.00 C ATOM 12 OG SER A 1 27.292 7.274 -8.155 1.00 0.00 O ATOM 0 H SER A 1 27.891 5.368 -9.468 1.00 0.00 H new ATOM 0 HA SER A 1 28.987 7.552 -11.038 1.00 0.00 H new ATOM 0 HB2 SER A 1 27.839 8.915 -9.270 1.00 0.00 H new ATOM 0 HB3 SER A 1 26.768 7.787 -10.077 1.00 0.00 H new ATOM 17 N THR A 2 30.268 8.689 -8.777 1.00 0.00 N ATOM 18 CA THR A 2 31.446 9.082 -8.005 1.00 0.00 C ATOM 19 C THR A 2 31.179 8.987 -6.501 1.00 0.00 C ATOM 20 O THR A 2 30.179 8.409 -6.074 1.00 0.00 O ATOM 21 CB THR A 2 31.859 10.510 -8.374 1.00 0.00 C ATOM 22 OG1 THR A 2 30.728 11.362 -8.381 1.00 0.00 O ATOM 23 CG2 THR A 2 32.515 10.614 -9.734 1.00 0.00 C ATOM 0 H THR A 2 29.599 9.443 -8.937 1.00 0.00 H new ATOM 0 HA THR A 2 32.257 8.396 -8.249 1.00 0.00 H new ATOM 0 HB THR A 2 32.584 10.809 -7.617 1.00 0.00 H new ATOM 0 HG21 THR A 2 32.782 11.652 -9.931 1.00 0.00 H new ATOM 0 HG22 THR A 2 33.414 9.999 -9.752 1.00 0.00 H new ATOM 0 HG23 THR A 2 31.822 10.266 -10.500 1.00 0.00 H new ATOM 30 N THR A 3 32.087 9.552 -5.705 1.00 0.00 N ATOM 31 CA THR A 3 31.976 9.536 -4.255 1.00 0.00 C ATOM 32 C THR A 3 31.474 10.874 -3.744 1.00 0.00 C ATOM 33 O THR A 3 31.724 11.912 -4.358 1.00 0.00 O ATOM 34 CB THR A 3 33.347 9.244 -3.664 1.00 0.00 C ATOM 35 OG1 THR A 3 34.307 10.069 -4.291 1.00 0.00 O ATOM 36 CG2 THR A 3 33.789 7.816 -3.869 1.00 0.00 C ATOM 0 H THR A 3 32.918 10.032 -6.051 1.00 0.00 H new ATOM 0 HA THR A 3 31.265 8.766 -3.956 1.00 0.00 H new ATOM 0 HB THR A 3 33.268 9.432 -2.593 1.00 0.00 H new ATOM 0 HG21 THR A 3 34.774 7.673 -3.425 1.00 0.00 H new ATOM 0 HG22 THR A 3 33.075 7.143 -3.394 1.00 0.00 H new ATOM 0 HG23 THR A 3 33.837 7.600 -4.936 1.00 0.00 H new ATOM 43 N ALA A 4 30.770 10.856 -2.620 1.00 0.00 N ATOM 44 CA ALA A 4 30.254 12.076 -2.042 1.00 0.00 C ATOM 45 C ALA A 4 31.306 12.748 -1.158 1.00 0.00 C ATOM 46 O ALA A 4 32.499 12.722 -1.471 1.00 0.00 O ATOM 47 CB ALA A 4 28.969 11.780 -1.271 1.00 0.00 C ATOM 0 H ALA A 4 30.547 10.010 -2.096 1.00 0.00 H new ATOM 0 HA ALA A 4 30.016 12.777 -2.842 1.00 0.00 H new ATOM 0 HB1 ALA A 4 28.584 12.703 -0.837 1.00 0.00 H new ATOM 0 HB2 ALA A 4 28.226 11.360 -1.949 1.00 0.00 H new ATOM 0 HB3 ALA A 4 29.179 11.065 -0.475 1.00 0.00 H new ATOM 53 N VAL A 5 30.858 13.349 -0.059 1.00 0.00 N ATOM 54 CA VAL A 5 31.754 14.030 0.875 1.00 0.00 C ATOM 55 C VAL A 5 31.236 13.940 2.310 1.00 0.00 C ATOM 56 O VAL A 5 32.046 13.630 3.208 1.00 0.00 O ATOM 57 CB VAL A 5 31.943 15.520 0.502 1.00 0.00 C ATOM 58 CG1 VAL A 5 32.955 15.673 -0.623 1.00 0.00 C ATOM 59 CG2 VAL A 5 30.612 16.156 0.114 1.00 0.00 C ATOM 60 OXT VAL A 5 30.027 14.177 2.525 1.00 0.00 O ATOM 0 H VAL A 5 29.874 13.379 0.209 1.00 0.00 H new ATOM 0 HA VAL A 5 32.716 13.522 0.806 1.00 0.00 H new ATOM 0 HB VAL A 5 32.327 16.039 1.380 1.00 0.00 H new ATOM 0 HG11 VAL A 5 33.071 16.729 -0.867 1.00 0.00 H new ATOM 0 HG12 VAL A 5 33.915 15.267 -0.306 1.00 0.00 H new ATOM 0 HG13 VAL A 5 32.605 15.133 -1.503 1.00 0.00 H new ATOM 0 HG21 VAL A 5 30.771 17.203 -0.144 1.00 0.00 H new ATOM 0 HG22 VAL A 5 30.194 15.630 -0.744 1.00 0.00 H new ATOM 0 HG23 VAL A 5 29.919 16.090 0.953 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 25.125 8.084 -8.173 1.00 0.00 O HETATM 72 C1 A2G A 7 26.332 8.031 -7.436 1.00 0.00 C HETATM 73 C2 A2G A 7 26.135 7.369 -6.055 1.00 0.00 C HETATM 74 N2 A2G A 7 27.432 6.877 -5.609 1.00 0.00 N HETATM 75 C3 A2G A 7 25.150 6.173 -6.044 1.00 0.00 C HETATM 76 O3 A2G A 7 24.532 6.134 -4.779 1.00 0.00 O HETATM 77 C4 A2G A 7 24.046 6.255 -7.120 1.00 0.00 C HETATM 78 O4 A2G A 7 22.884 7.008 -6.647 1.00 0.00 O HETATM 79 C5 A2G A 7 24.593 6.812 -8.438 1.00 0.00 C HETATM 80 C6 A2G A 7 23.502 6.916 -9.510 1.00 0.00 C HETATM 81 C7 A2G A 7 27.840 7.131 -4.345 1.00 0.00 C HETATM 82 O7 A2G A 7 27.204 7.762 -3.508 1.00 0.00 O HETATM 83 C8 A2G A 7 29.215 6.538 -4.029 1.00 0.00 C HETATM 0 HO4 A2G A 7 22.968 7.945 -6.920 1.00 0.00 H new HETATM 0 HO3 A2G A 7 23.639 6.534 -4.838 1.00 0.00 H new HETATM 0 HN2 A2G A 7 28.027 6.346 -6.245 1.00 0.00 H new HETATM 0 H8B A2G A 7 29.182 5.456 -4.154 1.00 0.00 H new HETATM 0 H8A A2G A 7 29.957 6.959 -4.707 1.00 0.00 H new HETATM 0 H8 A2G A 7 29.486 6.776 -3.000 1.00 0.00 H new HETATM 0 H5 A2G A 7 25.356 6.137 -8.825 1.00 0.00 H new HETATM 0 H4 A2G A 7 23.704 5.239 -7.317 1.00 0.00 H new HETATM 0 H3 A2G A 7 25.732 5.278 -6.262 1.00 0.00 H new HETATM 0 H2 A2G A 7 25.707 8.131 -5.404 1.00 0.00 H new HETATM 96 O A2G A 10 31.375 13.584 -8.316 1.00 0.00 O HETATM 97 C1 A2G A 10 30.871 12.511 -7.556 1.00 0.00 C HETATM 98 C2 A2G A 10 29.490 12.864 -7.008 1.00 0.00 C HETATM 99 N2 A2G A 10 28.920 11.661 -6.419 1.00 0.00 N HETATM 100 C3 A2G A 10 28.529 13.372 -8.111 1.00 0.00 C HETATM 101 O3 A2G A 10 27.503 14.121 -7.497 1.00 0.00 O HETATM 102 C4 A2G A 10 29.224 14.264 -9.184 1.00 0.00 C HETATM 103 O4 A2G A 10 29.179 15.684 -8.842 1.00 0.00 O HETATM 104 C5 A2G A 10 30.659 13.782 -9.512 1.00 0.00 C HETATM 105 C6 A2G A 10 31.436 14.769 -10.397 1.00 0.00 C HETATM 106 C7 A2G A 10 28.498 11.692 -5.137 1.00 0.00 C HETATM 107 O7 A2G A 10 28.553 12.665 -4.397 1.00 0.00 O HETATM 108 C8 A2G A 10 27.918 10.358 -4.670 1.00 0.00 C HETATM 0 HO4 A2G A 10 30.004 15.935 -8.376 1.00 0.00 H new HETATM 0 HO3 A2G A 10 27.688 15.078 -7.602 1.00 0.00 H new HETATM 0 HN2 A2G A 10 28.840 10.805 -6.968 1.00 0.00 H new HETATM 0 H8B A2G A 10 27.064 10.094 -5.294 1.00 0.00 H new HETATM 0 H8A A2G A 10 28.679 9.582 -4.750 1.00 0.00 H new HETATM 0 H8 A2G A 10 27.596 10.445 -3.632 1.00 0.00 H new HETATM 0 H5 A2G A 10 30.558 12.850 -10.068 1.00 0.00 H new HETATM 0 H4 A2G A 10 28.644 14.150 -10.100 1.00 0.00 H new HETATM 0 H3 A2G A 10 28.145 12.494 -8.631 1.00 0.00 H new HETATM 0 H2 A2G A 10 29.608 13.664 -6.277 1.00 0.00 H new HETATM 121 O A2G A 13 36.276 9.701 -3.144 1.00 0.00 O HETATM 122 C1 A2G A 13 35.252 10.633 -3.406 1.00 0.00 C HETATM 123 C2 A2G A 13 35.815 11.881 -4.085 1.00 0.00 C HETATM 124 N2 A2G A 13 34.699 12.618 -4.661 1.00 0.00 N HETATM 125 C3 A2G A 13 36.815 11.574 -5.226 1.00 0.00 C HETATM 126 O3 A2G A 13 37.704 12.661 -5.301 1.00 0.00 O HETATM 127 C4 A2G A 13 37.639 10.260 -5.035 1.00 0.00 C HETATM 128 O4 A2G A 13 38.917 10.499 -4.363 1.00 0.00 O HETATM 129 C5 A2G A 13 36.817 9.165 -4.325 1.00 0.00 C HETATM 130 C6 A2G A 13 37.610 7.884 -4.000 1.00 0.00 C HETATM 131 C7 A2G A 13 34.291 13.765 -4.076 1.00 0.00 C HETATM 132 O7 A2G A 13 34.783 14.261 -3.070 1.00 0.00 O HETATM 133 C8 A2G A 13 33.116 14.423 -4.805 1.00 0.00 C HETATM 0 HO4 A2G A 13 38.810 10.362 -3.399 1.00 0.00 H new HETATM 0 HO3 A2G A 13 38.576 12.396 -4.941 1.00 0.00 H new HETATM 0 HN2 A2G A 13 34.230 12.272 -5.498 1.00 0.00 H new HETATM 0 H8B A2G A 13 33.409 14.659 -5.828 1.00 0.00 H new HETATM 0 H8A A2G A 13 32.268 13.739 -4.819 1.00 0.00 H new HETATM 0 H8 A2G A 13 32.834 15.340 -4.287 1.00 0.00 H new HETATM 0 H5 A2G A 13 36.036 8.858 -5.021 1.00 0.00 H new HETATM 0 H4 A2G A 13 37.873 9.891 -6.034 1.00 0.00 H new HETATM 0 H3 A2G A 13 36.235 11.427 -6.137 1.00 0.00 H new HETATM 0 H2 A2G A 13 36.355 12.444 -3.324 1.00 0.00 H new