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 110:sc= 0.227 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.229 USER MOD Single : A 10 A2G O3 : rot 113:sc= 0.28 USER MOD Single : A 10 A2G O4 : rot 95:sc= 0.296 USER MOD Single : A 13 A2G O3 : rot 112:sc= 0.177 USER MOD Single : A 13 A2G O4 : rot 94:sc= 0.172 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 3.378 -6.329 8.615 1.00 0.00 C HETATM 2 O ACE A 0 2.335 -6.982 8.660 1.00 0.00 O HETATM 3 CH3 ACE A 0 3.763 -5.300 9.660 1.00 0.00 C HETATM 0 H1 ACE A 0 4.706 -5.588 10.124 1.00 0.00 H new HETATM 0 H2 ACE A 0 3.875 -4.325 9.186 1.00 0.00 H new HETATM 0 H3 ACE A 0 2.985 -5.246 10.422 1.00 0.00 H new ATOM 7 N SER A 1 4.280 -6.454 7.641 1.00 0.00 N ATOM 8 CA SER A 1 4.096 -7.391 6.532 1.00 0.00 C ATOM 9 C SER A 1 5.437 -7.747 5.882 1.00 0.00 C ATOM 10 O SER A 1 6.498 -7.464 6.441 1.00 0.00 O ATOM 11 CB SER A 1 3.174 -6.762 5.490 1.00 0.00 C ATOM 12 OG SER A 1 3.723 -5.538 5.045 1.00 0.00 O ATOM 0 H SER A 1 5.146 -5.917 7.597 1.00 0.00 H new ATOM 0 HA SER A 1 3.652 -8.307 6.922 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.045 -7.441 4.647 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.186 -6.594 5.919 1.00 0.00 H new ATOM 17 N THR A 2 5.381 -8.367 4.698 1.00 0.00 N ATOM 18 CA THR A 2 6.593 -8.751 3.978 1.00 0.00 C ATOM 19 C THR A 2 6.983 -7.679 2.952 1.00 0.00 C ATOM 20 O THR A 2 6.515 -6.542 3.026 1.00 0.00 O ATOM 21 CB THR A 2 6.398 -10.116 3.296 1.00 0.00 C ATOM 22 OG1 THR A 2 5.093 -10.228 2.761 1.00 0.00 O ATOM 23 CG2 THR A 2 6.598 -11.282 4.235 1.00 0.00 C ATOM 0 H THR A 2 4.512 -8.611 4.223 1.00 0.00 H new ATOM 0 HA THR A 2 7.408 -8.837 4.697 1.00 0.00 H new ATOM 0 HB THR A 2 7.155 -10.157 2.512 1.00 0.00 H new ATOM 0 HG21 THR A 2 6.446 -12.216 3.693 1.00 0.00 H new ATOM 0 HG22 THR A 2 7.611 -11.256 4.637 1.00 0.00 H new ATOM 0 HG23 THR A 2 5.881 -11.217 5.054 1.00 0.00 H new ATOM 30 N THR A 3 7.855 -8.045 2.013 1.00 0.00 N ATOM 31 CA THR A 3 8.336 -7.138 0.983 1.00 0.00 C ATOM 32 C THR A 3 7.590 -7.367 -0.320 1.00 0.00 C ATOM 33 O THR A 3 7.228 -8.498 -0.642 1.00 0.00 O ATOM 34 CB THR A 3 9.830 -7.389 0.781 1.00 0.00 C ATOM 35 OG1 THR A 3 10.077 -8.780 0.845 1.00 0.00 O ATOM 36 CG2 THR A 3 10.679 -6.749 1.844 1.00 0.00 C ATOM 0 H THR A 3 8.247 -8.985 1.949 1.00 0.00 H new ATOM 0 HA THR A 3 8.165 -6.107 1.293 1.00 0.00 H new ATOM 0 HB THR A 3 10.090 -6.959 -0.186 1.00 0.00 H new ATOM 0 HG21 THR A 3 11.730 -6.962 1.647 1.00 0.00 H new ATOM 0 HG22 THR A 3 10.520 -5.671 1.837 1.00 0.00 H new ATOM 0 HG23 THR A 3 10.404 -7.150 2.820 1.00 0.00 H new ATOM 43 N ALA A 4 7.361 -6.295 -1.069 1.00 0.00 N ATOM 44 CA ALA A 4 6.664 -6.400 -2.331 1.00 0.00 C ATOM 45 C ALA A 4 7.633 -6.763 -3.460 1.00 0.00 C ATOM 46 O ALA A 4 8.557 -7.555 -3.261 1.00 0.00 O ATOM 47 CB ALA A 4 5.919 -5.098 -2.619 1.00 0.00 C ATOM 0 H ALA A 4 7.649 -5.349 -0.820 1.00 0.00 H new ATOM 0 HA ALA A 4 5.931 -7.204 -2.269 1.00 0.00 H new ATOM 0 HB1 ALA A 4 5.395 -5.182 -3.571 1.00 0.00 H new ATOM 0 HB2 ALA A 4 5.198 -4.908 -1.824 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.631 -4.274 -2.668 1.00 0.00 H new ATOM 53 N VAL A 5 7.417 -6.190 -4.639 1.00 0.00 N ATOM 54 CA VAL A 5 8.274 -6.455 -5.796 1.00 0.00 C ATOM 55 C VAL A 5 9.423 -5.451 -5.893 1.00 0.00 C ATOM 56 O VAL A 5 9.218 -4.275 -5.518 1.00 0.00 O ATOM 57 CB VAL A 5 7.472 -6.435 -7.118 1.00 0.00 C ATOM 58 CG1 VAL A 5 6.469 -7.577 -7.159 1.00 0.00 C ATOM 59 CG2 VAL A 5 6.768 -5.095 -7.311 1.00 0.00 C ATOM 60 OXT VAL A 5 10.518 -5.849 -6.342 1.00 0.00 O ATOM 0 H VAL A 5 6.655 -5.537 -4.822 1.00 0.00 H new ATOM 0 HA VAL A 5 8.687 -7.452 -5.646 1.00 0.00 H new ATOM 0 HB VAL A 5 8.177 -6.569 -7.939 1.00 0.00 H new ATOM 0 HG11 VAL A 5 5.917 -7.543 -8.098 1.00 0.00 H new ATOM 0 HG12 VAL A 5 6.997 -8.528 -7.083 1.00 0.00 H new ATOM 0 HG13 VAL A 5 5.774 -7.481 -6.325 1.00 0.00 H new ATOM 0 HG21 VAL A 5 6.211 -5.108 -8.248 1.00 0.00 H new ATOM 0 HG22 VAL A 5 6.080 -4.923 -6.483 1.00 0.00 H new ATOM 0 HG23 VAL A 5 7.509 -4.296 -7.340 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 1.634 -4.628 4.626 1.00 0.00 O HETATM 72 C1 A2G A 7 2.924 -4.860 4.096 1.00 0.00 C HETATM 73 C2 A2G A 7 3.645 -3.544 3.761 1.00 0.00 C HETATM 74 N2 A2G A 7 5.069 -3.825 3.665 1.00 0.00 N HETATM 75 C3 A2G A 7 3.452 -2.432 4.821 1.00 0.00 C HETATM 76 O3 A2G A 7 3.590 -1.189 4.175 1.00 0.00 O HETATM 77 C4 A2G A 7 2.080 -2.475 5.540 1.00 0.00 C HETATM 78 O4 A2G A 7 1.051 -1.738 4.806 1.00 0.00 O HETATM 79 C5 A2G A 7 1.655 -3.920 5.839 1.00 0.00 C HETATM 80 C6 A2G A 7 0.268 -4.007 6.491 1.00 0.00 C HETATM 81 C7 A2G A 7 5.764 -3.348 2.609 1.00 0.00 C HETATM 82 O7 A2G A 7 5.293 -2.684 1.693 1.00 0.00 O HETATM 83 C8 A2G A 7 7.249 -3.714 2.654 1.00 0.00 C HETATM 0 HO4 A2G A 7 0.561 -2.354 4.222 1.00 0.00 H new HETATM 0 HO3 A2G A 7 2.717 -0.747 4.127 1.00 0.00 H new HETATM 0 HN2 A2G A 7 5.537 -4.375 4.385 1.00 0.00 H new HETATM 0 H8B A2G A 7 7.698 -3.302 3.558 1.00 0.00 H new HETATM 0 H8A A2G A 7 7.356 -4.799 2.657 1.00 0.00 H new HETATM 0 H8 A2G A 7 7.752 -3.302 1.779 1.00 0.00 H new HETATM 0 H5 A2G A 7 2.370 -4.344 6.545 1.00 0.00 H new HETATM 0 H4 A2G A 7 2.197 -1.967 6.497 1.00 0.00 H new HETATM 0 H3 A2G A 7 4.205 -2.588 5.593 1.00 0.00 H new HETATM 0 H2 A2G A 7 3.216 -3.175 2.829 1.00 0.00 H new HETATM 96 O A2G A 10 4.998 -11.992 1.245 1.00 0.00 O HETATM 97 C1 A2G A 10 5.061 -10.585 1.384 1.00 0.00 C HETATM 98 C2 A2G A 10 3.815 -9.939 0.786 1.00 0.00 C HETATM 99 N2 A2G A 10 3.826 -8.534 1.171 1.00 0.00 N HETATM 100 C3 A2G A 10 2.503 -10.583 1.306 1.00 0.00 C HETATM 101 O3 A2G A 10 1.483 -10.353 0.355 1.00 0.00 O HETATM 102 C4 A2G A 10 2.606 -12.129 1.529 1.00 0.00 C HETATM 103 O4 A2G A 10 2.197 -12.906 0.356 1.00 0.00 O HETATM 104 C5 A2G A 10 3.995 -12.561 2.051 1.00 0.00 C HETATM 105 C6 A2G A 10 4.176 -14.094 2.120 1.00 0.00 C HETATM 106 C7 A2G A 10 3.961 -7.587 0.217 1.00 0.00 C HETATM 107 O7 A2G A 10 4.078 -7.802 -0.984 1.00 0.00 O HETATM 108 C8 A2G A 10 3.952 -6.166 0.782 1.00 0.00 C HETATM 0 HO4 A2G A 10 2.987 -13.131 -0.179 1.00 0.00 H new HETATM 0 HO3 A2G A 10 1.219 -11.204 -0.054 1.00 0.00 H new HETATM 0 HN2 A2G A 10 3.733 -8.268 2.151 1.00 0.00 H new HETATM 0 H8B A2G A 10 3.009 -5.985 1.297 1.00 0.00 H new HETATM 0 H8A A2G A 10 4.777 -6.049 1.484 1.00 0.00 H new HETATM 0 H8 A2G A 10 4.064 -5.450 -0.032 1.00 0.00 H new HETATM 0 H5 A2G A 10 4.076 -12.197 3.075 1.00 0.00 H new HETATM 0 H4 A2G A 10 1.887 -12.360 2.315 1.00 0.00 H new HETATM 0 H3 A2G A 10 2.291 -10.126 2.272 1.00 0.00 H new HETATM 0 H2 A2G A 10 3.838 -10.076 -0.295 1.00 0.00 H new HETATM 121 O A2G A 13 12.370 -9.136 0.979 1.00 0.00 O HETATM 122 C1 A2G A 13 11.228 -9.228 0.148 1.00 0.00 C HETATM 123 C2 A2G A 13 10.949 -10.684 -0.225 1.00 0.00 C HETATM 124 N2 A2G A 13 9.606 -10.745 -0.768 1.00 0.00 N HETATM 125 C3 A2G A 13 10.985 -11.629 0.994 1.00 0.00 C HETATM 126 O3 A2G A 13 11.186 -12.949 0.554 1.00 0.00 O HETATM 127 C4 A2G A 13 12.049 -11.259 2.061 1.00 0.00 C HETATM 128 O4 A2G A 13 13.342 -11.886 1.793 1.00 0.00 O HETATM 129 C5 A2G A 13 12.164 -9.732 2.239 1.00 0.00 C HETATM 130 C6 A2G A 13 13.281 -9.323 3.208 1.00 0.00 C HETATM 131 C7 A2G A 13 9.431 -10.906 -2.098 1.00 0.00 C HETATM 132 O7 A2G A 13 10.332 -11.006 -2.923 1.00 0.00 O HETATM 133 C8 A2G A 13 7.956 -10.954 -2.508 1.00 0.00 C HETATM 0 HO4 A2G A 13 13.904 -11.270 1.278 1.00 0.00 H new HETATM 0 HO3 A2G A 13 12.070 -13.259 0.842 1.00 0.00 H new HETATM 0 HN2 A2G A 13 8.798 -10.667 -0.150 1.00 0.00 H new HETATM 0 H8B A2G A 13 7.466 -11.789 -2.007 1.00 0.00 H new HETATM 0 H8A A2G A 13 7.468 -10.022 -2.221 1.00 0.00 H new HETATM 0 H8 A2G A 13 7.883 -11.085 -3.588 1.00 0.00 H new HETATM 0 H5 A2G A 13 11.231 -9.381 2.680 1.00 0.00 H new HETATM 0 H4 A2G A 13 11.705 -11.666 3.012 1.00 0.00 H new HETATM 0 H3 A2G A 13 10.021 -11.524 1.491 1.00 0.00 H new HETATM 0 H2 A2G A 13 11.718 -11.002 -0.929 1.00 0.00 H new