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 102:sc= 0.23 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.244 USER MOD Single : A 10 A2G O3 : rot 111:sc= 0.26 USER MOD Single : A 10 A2G O4 : rot 95:sc= 0.258 USER MOD Single : A 13 A2G O3 : rot 99:sc= 0.324 USER MOD Single : A 13 A2G O4 : rot -150:sc= 0.298 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 17.523 34.472 -10.775 1.00 0.00 C HETATM 2 O ACE A 0 16.970 35.573 -10.743 1.00 0.00 O HETATM 3 CH3 ACE A 0 17.297 33.454 -11.877 1.00 0.00 C HETATM 0 H1 ACE A 0 18.243 33.239 -12.374 1.00 0.00 H new HETATM 0 H2 ACE A 0 16.896 32.536 -11.448 1.00 0.00 H new HETATM 0 H3 ACE A 0 16.589 33.854 -12.603 1.00 0.00 H new ATOM 7 N SER A 1 18.379 34.055 -9.839 1.00 0.00 N ATOM 8 CA SER A 1 18.733 34.888 -8.688 1.00 0.00 C ATOM 9 C SER A 1 19.806 35.918 -9.043 1.00 0.00 C ATOM 10 O SER A 1 20.297 35.956 -10.173 1.00 0.00 O ATOM 11 CB SER A 1 19.228 34.009 -7.542 1.00 0.00 C ATOM 12 OG SER A 1 20.399 33.314 -7.924 1.00 0.00 O ATOM 0 H SER A 1 18.840 33.145 -9.856 1.00 0.00 H new ATOM 0 HA SER A 1 17.836 35.427 -8.382 1.00 0.00 H new ATOM 0 HB2 SER A 1 19.432 34.624 -6.666 1.00 0.00 H new ATOM 0 HB3 SER A 1 18.452 33.298 -7.259 1.00 0.00 H new ATOM 17 N THR A 2 20.168 36.750 -8.064 1.00 0.00 N ATOM 18 CA THR A 2 21.186 37.777 -8.268 1.00 0.00 C ATOM 19 C THR A 2 22.557 37.309 -7.808 1.00 0.00 C ATOM 20 O THR A 2 22.718 36.195 -7.302 1.00 0.00 O ATOM 21 CB THR A 2 20.838 39.052 -7.506 1.00 0.00 C ATOM 22 OG1 THR A 2 20.551 38.763 -6.150 1.00 0.00 O ATOM 23 CG2 THR A 2 19.652 39.787 -8.068 1.00 0.00 C ATOM 0 H THR A 2 19.771 36.731 -7.125 1.00 0.00 H new ATOM 0 HA THR A 2 21.212 37.977 -9.339 1.00 0.00 H new ATOM 0 HB THR A 2 21.718 39.688 -7.604 1.00 0.00 H new ATOM 0 HG21 THR A 2 19.464 40.682 -7.475 1.00 0.00 H new ATOM 0 HG22 THR A 2 19.856 40.071 -9.100 1.00 0.00 H new ATOM 0 HG23 THR A 2 18.775 39.141 -8.036 1.00 0.00 H new ATOM 30 N THR A 3 23.541 38.184 -7.989 1.00 0.00 N ATOM 31 CA THR A 3 24.909 37.900 -7.592 1.00 0.00 C ATOM 32 C THR A 3 25.290 38.698 -6.348 1.00 0.00 C ATOM 33 O THR A 3 24.461 39.409 -5.777 1.00 0.00 O ATOM 34 CB THR A 3 25.834 38.238 -8.752 1.00 0.00 C ATOM 35 OG1 THR A 3 25.620 39.572 -9.157 1.00 0.00 O ATOM 36 CG2 THR A 3 25.581 37.369 -9.956 1.00 0.00 C ATOM 0 H THR A 3 23.411 39.103 -8.412 1.00 0.00 H new ATOM 0 HA THR A 3 25.004 36.843 -7.344 1.00 0.00 H new ATOM 0 HB THR A 3 26.852 38.077 -8.396 1.00 0.00 H new ATOM 0 HG21 THR A 3 26.266 37.649 -10.757 1.00 0.00 H new ATOM 0 HG22 THR A 3 25.741 36.324 -9.690 1.00 0.00 H new ATOM 0 HG23 THR A 3 24.553 37.505 -10.293 1.00 0.00 H new ATOM 43 N ALA A 4 26.548 38.582 -5.937 1.00 0.00 N ATOM 44 CA ALA A 4 27.042 39.297 -4.768 1.00 0.00 C ATOM 45 C ALA A 4 28.552 39.490 -4.833 1.00 0.00 C ATOM 46 O ALA A 4 29.311 38.520 -4.860 1.00 0.00 O ATOM 47 CB ALA A 4 26.659 38.555 -3.494 1.00 0.00 C ATOM 0 H ALA A 4 27.245 37.998 -6.398 1.00 0.00 H new ATOM 0 HA ALA A 4 26.578 40.283 -4.758 1.00 0.00 H new ATOM 0 HB1 ALA A 4 27.035 39.101 -2.628 1.00 0.00 H new ATOM 0 HB2 ALA A 4 25.574 38.477 -3.431 1.00 0.00 H new ATOM 0 HB3 ALA A 4 27.094 37.556 -3.510 1.00 0.00 H new ATOM 53 N VAL A 5 28.980 40.750 -4.856 1.00 0.00 N ATOM 54 CA VAL A 5 30.400 41.080 -4.914 1.00 0.00 C ATOM 55 C VAL A 5 30.990 41.247 -3.511 1.00 0.00 C ATOM 56 O VAL A 5 30.311 41.846 -2.648 1.00 0.00 O ATOM 57 CB VAL A 5 30.645 42.366 -5.738 1.00 0.00 C ATOM 58 CG1 VAL A 5 29.993 43.578 -5.084 1.00 0.00 C ATOM 59 CG2 VAL A 5 32.139 42.597 -5.930 1.00 0.00 C ATOM 60 OXT VAL A 5 32.123 40.772 -3.288 1.00 0.00 O ATOM 0 H VAL A 5 28.361 41.561 -4.835 1.00 0.00 H new ATOM 0 HA VAL A 5 30.901 40.247 -5.408 1.00 0.00 H new ATOM 0 HB VAL A 5 30.184 42.231 -6.716 1.00 0.00 H new ATOM 0 HG11 VAL A 5 30.184 44.465 -5.688 1.00 0.00 H new ATOM 0 HG12 VAL A 5 28.918 43.416 -5.008 1.00 0.00 H new ATOM 0 HG13 VAL A 5 30.410 43.722 -4.087 1.00 0.00 H new ATOM 0 HG21 VAL A 5 32.295 43.506 -6.512 1.00 0.00 H new ATOM 0 HG22 VAL A 5 32.619 42.702 -4.957 1.00 0.00 H new ATOM 0 HG23 VAL A 5 32.573 41.749 -6.459 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 20.391 32.033 -5.995 1.00 0.00 O HETATM 72 C1 A2G A 7 21.173 32.871 -6.823 1.00 0.00 C HETATM 73 C2 A2G A 7 22.393 32.124 -7.387 1.00 0.00 C HETATM 74 N2 A2G A 7 22.886 32.873 -8.534 1.00 0.00 N HETATM 75 C3 A2G A 7 22.090 30.676 -7.851 1.00 0.00 C HETATM 76 O3 A2G A 7 23.278 29.929 -7.736 1.00 0.00 O HETATM 77 C4 A2G A 7 20.974 29.969 -7.037 1.00 0.00 C HETATM 78 O4 A2G A 7 21.501 29.286 -5.856 1.00 0.00 O HETATM 79 C5 A2G A 7 19.836 30.943 -6.686 1.00 0.00 C HETATM 80 C6 A2G A 7 18.747 30.304 -5.812 1.00 0.00 C HETATM 81 C7 A2G A 7 24.204 33.150 -8.626 1.00 0.00 C HETATM 82 O7 A2G A 7 25.055 32.823 -7.807 1.00 0.00 O HETATM 83 C8 A2G A 7 24.560 33.936 -9.888 1.00 0.00 C HETATM 0 HO4 A2G A 7 21.439 29.880 -5.079 1.00 0.00 H new HETATM 0 HO3 A2G A 7 23.239 29.375 -6.929 1.00 0.00 H new HETATM 0 HN2 A2G A 7 22.242 33.185 -9.261 1.00 0.00 H new HETATM 0 H8B A2G A 7 24.280 33.357 -10.768 1.00 0.00 H new HETATM 0 H8A A2G A 7 24.021 34.883 -9.891 1.00 0.00 H new HETATM 0 H8 A2G A 7 25.633 34.129 -9.906 1.00 0.00 H new HETATM 0 H5 A2G A 7 19.360 31.249 -7.618 1.00 0.00 H new HETATM 0 H4 A2G A 7 20.550 29.193 -7.675 1.00 0.00 H new HETATM 0 H3 A2G A 7 21.727 30.735 -8.877 1.00 0.00 H new HETATM 0 H2 A2G A 7 23.122 32.050 -6.580 1.00 0.00 H new HETATM 96 O A2G A 10 20.253 40.713 -4.910 1.00 0.00 O HETATM 97 C1 A2G A 10 21.155 39.663 -5.228 1.00 0.00 C HETATM 98 C2 A2G A 10 21.488 38.866 -3.972 1.00 0.00 C HETATM 99 N2 A2G A 10 22.195 37.659 -4.366 1.00 0.00 N HETATM 100 C3 A2G A 10 20.237 38.423 -3.202 1.00 0.00 C HETATM 101 O3 A2G A 10 20.640 38.190 -1.881 1.00 0.00 O HETATM 102 C4 A2G A 10 19.076 39.465 -3.203 1.00 0.00 C HETATM 103 O4 A2G A 10 19.109 40.367 -2.051 1.00 0.00 O HETATM 104 C5 A2G A 10 18.978 40.232 -4.540 1.00 0.00 C HETATM 105 C6 A2G A 10 17.972 41.396 -4.468 1.00 0.00 C HETATM 106 C7 A2G A 10 23.378 37.367 -3.789 1.00 0.00 C HETATM 107 O7 A2G A 10 23.938 38.046 -2.937 1.00 0.00 O HETATM 108 C8 A2G A 10 23.987 36.063 -4.307 1.00 0.00 C HETATM 0 HO4 A2G A 10 19.584 41.189 -2.293 1.00 0.00 H new HETATM 0 HO3 A2G A 10 20.257 38.877 -1.296 1.00 0.00 H new HETATM 0 HN2 A2G A 10 21.800 37.038 -5.073 1.00 0.00 H new HETATM 0 H8B A2G A 10 23.306 35.237 -4.103 1.00 0.00 H new HETATM 0 H8A A2G A 10 24.152 36.140 -5.382 1.00 0.00 H new HETATM 0 H8 A2G A 10 24.938 35.881 -3.806 1.00 0.00 H new HETATM 0 H5 A2G A 10 18.614 39.535 -5.295 1.00 0.00 H new HETATM 0 H4 A2G A 10 18.159 38.885 -3.101 1.00 0.00 H new HETATM 0 H3 A2G A 10 19.835 37.538 -3.695 1.00 0.00 H new HETATM 0 H2 A2G A 10 22.082 39.514 -3.328 1.00 0.00 H new HETATM 121 O A2G A 13 27.576 40.300 -10.150 1.00 0.00 O HETATM 122 C1 A2G A 13 26.749 40.415 -9.019 1.00 0.00 C HETATM 123 C2 A2G A 13 26.217 41.831 -8.925 1.00 0.00 C HETATM 124 N2 A2G A 13 25.257 41.890 -7.830 1.00 0.00 N HETATM 125 C3 A2G A 13 25.521 42.275 -10.231 1.00 0.00 C HETATM 126 O3 A2G A 13 25.502 43.685 -10.280 1.00 0.00 O HETATM 127 C4 A2G A 13 26.196 41.738 -11.532 1.00 0.00 C HETATM 128 O4 A2G A 13 27.113 42.713 -12.111 1.00 0.00 O HETATM 129 C5 A2G A 13 26.854 40.341 -11.358 1.00 0.00 C HETATM 130 C6 A2G A 13 27.818 39.968 -12.500 1.00 0.00 C HETATM 131 C7 A2G A 13 25.618 42.485 -6.671 1.00 0.00 C HETATM 132 O7 A2G A 13 26.711 42.990 -6.446 1.00 0.00 O HETATM 133 C8 A2G A 13 24.505 42.479 -5.622 1.00 0.00 C HETATM 0 HO4 A2G A 13 27.145 42.595 -13.083 1.00 0.00 H new HETATM 0 HO3 A2G A 13 26.233 44.002 -10.851 1.00 0.00 H new HETATM 0 HN2 A2G A 13 24.326 41.488 -7.937 1.00 0.00 H new HETATM 0 H8B A2G A 13 23.637 43.011 -6.010 1.00 0.00 H new HETATM 0 H8A A2G A 13 24.227 41.450 -5.392 1.00 0.00 H new HETATM 0 H8 A2G A 13 24.857 42.971 -4.715 1.00 0.00 H new HETATM 0 H5 A2G A 13 26.035 39.622 -11.363 1.00 0.00 H new HETATM 0 H4 A2G A 13 25.387 41.590 -12.248 1.00 0.00 H new HETATM 0 H3 A2G A 13 24.517 41.850 -10.205 1.00 0.00 H new HETATM 0 H2 A2G A 13 27.057 42.503 -8.752 1.00 0.00 H new