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 94:sc= 0.291 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.272 USER MOD Single : A 10 A2G O3 : rot 99:sc= 0.266 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.268 USER MOD Single : A 13 A2G O3 : rot 101:sc= 0.309 USER MOD Single : A 13 A2G O4 : rot -150:sc= 0.287 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 0.962 -2.913 -64.759 1.00 0.00 C HETATM 2 O ACE A 0 0.279 -2.670 -63.762 1.00 0.00 O HETATM 3 CH3 ACE A 0 2.188 -2.107 -65.140 1.00 0.00 C HETATM 0 H1 ACE A 0 3.061 -2.760 -65.161 1.00 0.00 H new HETATM 0 H2 ACE A 0 2.041 -1.666 -66.126 1.00 0.00 H new HETATM 0 H3 ACE A 0 2.345 -1.315 -64.408 1.00 0.00 H new ATOM 7 N SER A 1 0.692 -3.908 -65.608 1.00 0.00 N ATOM 8 CA SER A 1 -0.450 -4.799 -65.407 1.00 0.00 C ATOM 9 C SER A 1 -0.125 -5.905 -64.397 1.00 0.00 C ATOM 10 O SER A 1 0.921 -5.873 -63.744 1.00 0.00 O ATOM 11 CB SER A 1 -0.880 -5.407 -66.742 1.00 0.00 C ATOM 12 OG SER A 1 0.183 -6.127 -67.332 1.00 0.00 O ATOM 0 H SER A 1 1.247 -4.115 -66.438 1.00 0.00 H new ATOM 0 HA SER A 1 -1.272 -4.210 -65.001 1.00 0.00 H new ATOM 0 HB2 SER A 1 -1.732 -6.069 -66.587 1.00 0.00 H new ATOM 0 HB3 SER A 1 -1.209 -4.617 -67.417 1.00 0.00 H new ATOM 17 N THR A 2 -1.035 -6.874 -64.261 1.00 0.00 N ATOM 18 CA THR A 2 -0.846 -7.977 -63.318 1.00 0.00 C ATOM 19 C THR A 2 -0.249 -9.216 -63.987 1.00 0.00 C ATOM 20 O THR A 2 0.145 -9.187 -65.154 1.00 0.00 O ATOM 21 CB THR A 2 -2.179 -8.351 -62.669 1.00 0.00 C ATOM 22 OG1 THR A 2 -3.172 -8.550 -63.659 1.00 0.00 O ATOM 23 CG2 THR A 2 -2.692 -7.304 -61.709 1.00 0.00 C ATOM 0 H THR A 2 -1.906 -6.916 -64.790 1.00 0.00 H new ATOM 0 HA THR A 2 -0.143 -7.630 -62.561 1.00 0.00 H new ATOM 0 HB THR A 2 -1.985 -9.266 -62.109 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.641 -7.633 -61.285 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.967 -7.158 -60.908 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.839 -6.364 -62.241 1.00 0.00 H new ATOM 30 N THR A 3 -0.184 -10.302 -63.215 1.00 0.00 N ATOM 31 CA THR A 3 0.356 -11.573 -63.679 1.00 0.00 C ATOM 32 C THR A 3 -0.760 -12.560 -63.996 1.00 0.00 C ATOM 33 O THR A 3 -1.941 -12.242 -63.859 1.00 0.00 O ATOM 34 CB THR A 3 1.254 -12.152 -62.589 1.00 0.00 C ATOM 35 OG1 THR A 3 0.570 -12.134 -61.350 1.00 0.00 O ATOM 36 CG2 THR A 3 2.528 -11.369 -62.401 1.00 0.00 C ATOM 0 H THR A 3 -0.507 -10.321 -62.248 1.00 0.00 H new ATOM 0 HA THR A 3 0.926 -11.402 -64.592 1.00 0.00 H new ATOM 0 HB THR A 3 1.505 -13.164 -62.907 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.125 -11.829 -61.613 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.095 -11.368 -63.332 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.287 -10.343 -62.122 1.00 0.00 H new ATOM 43 N ALA A 4 -0.375 -13.767 -64.402 1.00 0.00 N ATOM 44 CA ALA A 4 -1.336 -14.812 -64.720 1.00 0.00 C ATOM 45 C ALA A 4 -0.716 -16.197 -64.559 1.00 0.00 C ATOM 46 O ALA A 4 0.199 -16.570 -65.298 1.00 0.00 O ATOM 47 CB ALA A 4 -1.866 -14.638 -66.137 1.00 0.00 C ATOM 0 H ALA A 4 0.600 -14.043 -64.518 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.166 -14.725 -64.019 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.583 -15.429 -66.357 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.356 -13.668 -66.226 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.038 -14.692 -66.844 1.00 0.00 H new ATOM 53 N VAL A 5 -1.218 -16.952 -63.586 1.00 0.00 N ATOM 54 CA VAL A 5 -0.719 -18.298 -63.321 1.00 0.00 C ATOM 55 C VAL A 5 -1.514 -19.351 -64.097 1.00 0.00 C ATOM 56 O VAL A 5 -0.889 -20.311 -64.594 1.00 0.00 O ATOM 57 CB VAL A 5 -0.760 -18.624 -61.809 1.00 0.00 C ATOM 58 CG1 VAL A 5 -2.189 -18.664 -61.286 1.00 0.00 C ATOM 59 CG2 VAL A 5 -0.049 -19.943 -61.531 1.00 0.00 C ATOM 60 OXT VAL A 5 -2.751 -19.204 -64.207 1.00 0.00 O ATOM 0 H VAL A 5 -1.972 -16.654 -62.967 1.00 0.00 H new ATOM 0 HA VAL A 5 0.317 -18.325 -63.658 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.238 -17.826 -61.281 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.180 -18.896 -60.221 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.661 -17.694 -61.443 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.750 -19.431 -61.819 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -0.086 -20.158 -60.463 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.542 -20.745 -62.080 1.00 0.00 H new ATOM 0 HG23 VAL A 5 0.991 -19.870 -61.850 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 -0.831 -6.200 -69.410 1.00 0.00 O HETATM 72 C1 A2G A 7 -0.249 -6.975 -68.379 1.00 0.00 C HETATM 73 C2 A2G A 7 0.971 -7.766 -68.884 1.00 0.00 C HETATM 74 N2 A2G A 7 1.801 -8.111 -67.742 1.00 0.00 N HETATM 75 C3 A2G A 7 1.873 -6.992 -69.863 1.00 0.00 C HETATM 76 O3 A2G A 7 2.448 -7.934 -70.729 1.00 0.00 O HETATM 77 C4 A2G A 7 1.142 -5.928 -70.707 1.00 0.00 C HETATM 78 O4 A2G A 7 0.644 -6.484 -71.959 1.00 0.00 O HETATM 79 C5 A2G A 7 0.043 -5.222 -69.916 1.00 0.00 C HETATM 80 C6 A2G A 7 -0.745 -4.240 -70.792 1.00 0.00 C HETATM 81 C7 A2G A 7 2.255 -9.375 -67.607 1.00 0.00 C HETATM 82 O7 A2G A 7 2.023 -10.297 -68.379 1.00 0.00 O HETATM 83 C8 A2G A 7 3.125 -9.566 -66.363 1.00 0.00 C HETATM 0 HO4 A2G A 7 -0.287 -6.767 -71.844 1.00 0.00 H new HETATM 0 HO3 A2G A 7 1.905 -8.006 -71.542 1.00 0.00 H new HETATM 0 HN2 A2G A 7 2.039 -7.403 -67.047 1.00 0.00 H new HETATM 0 H8B A2G A 7 3.991 -8.907 -66.420 1.00 0.00 H new HETATM 0 H8A A2G A 7 2.544 -9.325 -65.472 1.00 0.00 H new HETATM 0 H8 A2G A 7 3.460 -10.602 -66.309 1.00 0.00 H new HETATM 0 H5 A2G A 7 0.503 -4.650 -69.110 1.00 0.00 H new HETATM 0 H4 A2G A 7 1.877 -5.166 -70.965 1.00 0.00 H new HETATM 0 H3 A2G A 7 2.605 -6.447 -69.267 1.00 0.00 H new HETATM 0 H2 A2G A 7 0.568 -8.629 -69.414 1.00 0.00 H new HETATM 96 O A2G A 10 -5.087 -9.330 -62.613 1.00 0.00 O HETATM 97 C1 A2G A 10 -3.987 -9.689 -63.421 1.00 0.00 C HETATM 98 C2 A2G A 10 -4.473 -10.205 -64.774 1.00 0.00 C HETATM 99 N2 A2G A 10 -3.319 -10.303 -65.658 1.00 0.00 N HETATM 100 C3 A2G A 10 -5.509 -9.270 -65.441 1.00 0.00 C HETATM 101 O3 A2G A 10 -6.266 -10.045 -66.340 1.00 0.00 O HETATM 102 C4 A2G A 10 -6.484 -8.584 -64.432 1.00 0.00 C HETATM 103 O4 A2G A 10 -7.703 -9.358 -64.198 1.00 0.00 O HETATM 104 C5 A2G A 10 -5.772 -8.206 -63.112 1.00 0.00 C HETATM 105 C6 A2G A 10 -6.724 -7.662 -62.034 1.00 0.00 C HETATM 106 C7 A2G A 10 -3.090 -11.457 -66.319 1.00 0.00 C HETATM 107 O7 A2G A 10 -3.781 -12.466 -66.241 1.00 0.00 O HETATM 108 C8 A2G A 10 -1.845 -11.397 -67.208 1.00 0.00 C HETATM 0 HO4 A2G A 10 -7.585 -9.923 -63.406 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -7.118 -10.291 -65.923 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -2.691 -9.508 -65.776 1.00 0.00 H new HETATM 0 H8B A2G A 10 -1.966 -10.608 -67.950 1.00 0.00 H new HETATM 0 H8A A2G A 10 -0.969 -11.187 -66.594 1.00 0.00 H new HETATM 0 H8 A2G A 10 -1.713 -12.353 -67.714 1.00 0.00 H new HETATM 0 H5 A2G A 10 -5.078 -7.399 -63.349 1.00 0.00 H new HETATM 0 H4 A2G A 10 -6.806 -7.655 -64.903 1.00 0.00 H new HETATM 0 H3 A2G A 10 -4.958 -8.468 -65.932 1.00 0.00 H new HETATM 0 H2 A2G A 10 -4.957 -11.167 -64.607 1.00 0.00 H new HETATM 121 O A2G A 13 1.631 -13.565 -59.876 1.00 0.00 O HETATM 122 C1 A2G A 13 0.502 -13.393 -60.699 1.00 0.00 C HETATM 123 C2 A2G A 13 -0.762 -13.388 -59.846 1.00 0.00 C HETATM 124 N2 A2G A 13 -1.881 -12.979 -60.681 1.00 0.00 N HETATM 125 C3 A2G A 13 -0.677 -12.409 -58.654 1.00 0.00 C HETATM 126 O3 A2G A 13 -1.573 -12.856 -57.663 1.00 0.00 O HETATM 127 C4 A2G A 13 0.747 -12.277 -58.026 1.00 0.00 C HETATM 128 O4 A2G A 13 0.930 -13.158 -56.874 1.00 0.00 O HETATM 129 C5 A2G A 13 1.882 -12.440 -59.068 1.00 0.00 C HETATM 130 C6 A2G A 13 3.262 -12.591 -58.417 1.00 0.00 C HETATM 131 C7 A2G A 13 -2.816 -13.890 -61.032 1.00 0.00 C HETATM 132 O7 A2G A 13 -2.811 -15.072 -60.709 1.00 0.00 O HETATM 133 C8 A2G A 13 -3.931 -13.297 -61.896 1.00 0.00 C HETATM 0 HO4 A2G A 13 1.565 -12.751 -56.248 1.00 0.00 H new HETATM 0 HO3 A2G A 13 -1.077 -13.330 -56.963 1.00 0.00 H new HETATM 0 HN2 A2G A 13 -1.959 -12.013 -60.999 1.00 0.00 H new HETATM 0 H8B A2G A 13 -4.433 -12.501 -61.346 1.00 0.00 H new HETATM 0 H8A A2G A 13 -3.504 -12.890 -62.813 1.00 0.00 H new HETATM 0 H8 A2G A 13 -4.651 -14.076 -62.146 1.00 0.00 H new HETATM 0 H5 A2G A 13 1.894 -11.530 -59.668 1.00 0.00 H new HETATM 0 H4 A2G A 13 0.817 -11.254 -57.656 1.00 0.00 H new HETATM 0 H3 A2G A 13 -0.929 -11.419 -59.035 1.00 0.00 H new HETATM 0 H2 A2G A 13 -0.889 -14.394 -59.447 1.00 0.00 H new