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 113:sc= 0.25 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.266 USER MOD Single : A 10 A2G O3 : rot 109:sc= 0.193 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.203 USER MOD Single : A 13 A2G O3 : rot 120:sc= 0.332 USER MOD Single : A 13 A2G O4 : rot 95:sc= 0.304 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -24.002 -1.089 11.454 1.00 0.00 C HETATM 2 O ACE A 0 -24.232 -0.659 10.324 1.00 0.00 O HETATM 3 CH3 ACE A 0 -24.234 -0.287 12.720 1.00 0.00 C HETATM 0 H1 ACE A 0 -24.952 -0.807 13.354 1.00 0.00 H new HETATM 0 H2 ACE A 0 -23.292 -0.174 13.257 1.00 0.00 H new HETATM 0 H3 ACE A 0 -24.625 0.697 12.461 1.00 0.00 H new ATOM 7 N SER A 1 -23.522 -2.311 11.686 1.00 0.00 N ATOM 8 CA SER A 1 -23.228 -3.241 10.596 1.00 0.00 C ATOM 9 C SER A 1 -23.222 -4.685 11.090 1.00 0.00 C ATOM 10 O SER A 1 -23.263 -4.941 12.295 1.00 0.00 O ATOM 11 CB SER A 1 -21.866 -2.904 9.992 1.00 0.00 C ATOM 12 OG SER A 1 -20.973 -2.534 11.021 1.00 0.00 O ATOM 0 H SER A 1 -23.329 -2.679 12.617 1.00 0.00 H new ATOM 0 HA SER A 1 -24.007 -3.140 9.840 1.00 0.00 H new ATOM 0 HB2 SER A 1 -21.475 -3.764 9.448 1.00 0.00 H new ATOM 0 HB3 SER A 1 -21.966 -2.091 9.273 1.00 0.00 H new ATOM 17 N THR A 2 -23.175 -5.624 10.148 1.00 0.00 N ATOM 18 CA THR A 2 -23.165 -7.045 10.482 1.00 0.00 C ATOM 19 C THR A 2 -21.746 -7.603 10.519 1.00 0.00 C ATOM 20 O THR A 2 -20.763 -6.865 10.427 1.00 0.00 O ATOM 21 CB THR A 2 -23.981 -7.836 9.463 1.00 0.00 C ATOM 22 OG1 THR A 2 -23.608 -7.458 8.154 1.00 0.00 O ATOM 23 CG2 THR A 2 -25.476 -7.642 9.595 1.00 0.00 C ATOM 0 H THR A 2 -23.143 -5.426 9.148 1.00 0.00 H new ATOM 0 HA THR A 2 -23.607 -7.147 11.473 1.00 0.00 H new ATOM 0 HB THR A 2 -23.764 -8.886 9.660 1.00 0.00 H new ATOM 0 HG21 THR A 2 -25.988 -8.235 8.838 1.00 0.00 H new ATOM 0 HG22 THR A 2 -25.798 -7.962 10.586 1.00 0.00 H new ATOM 0 HG23 THR A 2 -25.720 -6.589 9.457 1.00 0.00 H new ATOM 30 N THR A 3 -21.665 -8.922 10.655 1.00 0.00 N ATOM 31 CA THR A 3 -20.404 -9.635 10.709 1.00 0.00 C ATOM 32 C THR A 3 -20.120 -10.324 9.377 1.00 0.00 C ATOM 33 O THR A 3 -20.940 -10.286 8.458 1.00 0.00 O ATOM 34 CB THR A 3 -20.487 -10.665 11.832 1.00 0.00 C ATOM 35 OG1 THR A 3 -21.721 -11.355 11.746 1.00 0.00 O ATOM 36 CG2 THR A 3 -20.432 -10.036 13.202 1.00 0.00 C ATOM 0 H THR A 3 -22.483 -9.527 10.731 1.00 0.00 H new ATOM 0 HA THR A 3 -19.590 -8.936 10.901 1.00 0.00 H new ATOM 0 HB THR A 3 -19.631 -11.328 11.710 1.00 0.00 H new ATOM 0 HG21 THR A 3 -20.495 -10.814 13.962 1.00 0.00 H new ATOM 0 HG22 THR A 3 -19.494 -9.493 13.316 1.00 0.00 H new ATOM 0 HG23 THR A 3 -21.267 -9.346 13.319 1.00 0.00 H new ATOM 43 N ALA A 4 -18.960 -10.962 9.285 1.00 0.00 N ATOM 44 CA ALA A 4 -18.572 -11.670 8.074 1.00 0.00 C ATOM 45 C ALA A 4 -17.571 -12.779 8.378 1.00 0.00 C ATOM 46 O ALA A 4 -16.478 -12.522 8.887 1.00 0.00 O ATOM 47 CB ALA A 4 -17.983 -10.701 7.058 1.00 0.00 C ATOM 0 H ALA A 4 -18.271 -11.003 10.036 1.00 0.00 H new ATOM 0 HA ALA A 4 -19.468 -12.126 7.654 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -17.698 -11.246 6.158 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -18.725 -9.944 6.804 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -17.103 -10.218 7.483 1.00 0.00 H new ATOM 53 N VAL A 5 -17.954 -14.015 8.063 1.00 0.00 N ATOM 54 CA VAL A 5 -17.094 -15.171 8.297 1.00 0.00 C ATOM 55 C VAL A 5 -16.227 -15.479 7.074 1.00 0.00 C ATOM 56 O VAL A 5 -16.739 -15.366 5.938 1.00 0.00 O ATOM 57 CB VAL A 5 -17.923 -16.423 8.672 1.00 0.00 C ATOM 58 CG1 VAL A 5 -18.819 -16.862 7.521 1.00 0.00 C ATOM 59 CG2 VAL A 5 -17.006 -17.563 9.100 1.00 0.00 C ATOM 60 OXT VAL A 5 -15.041 -15.824 7.262 1.00 0.00 O ATOM 0 H VAL A 5 -18.856 -14.241 7.644 1.00 0.00 H new ATOM 0 HA VAL A 5 -16.443 -14.916 9.133 1.00 0.00 H new ATOM 0 HB VAL A 5 -18.566 -16.157 9.511 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -19.387 -17.744 7.818 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -19.507 -16.055 7.267 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -18.205 -17.102 6.653 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -17.606 -18.435 9.360 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -16.334 -17.817 8.280 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -16.421 -17.254 9.966 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 -19.441 -1.041 10.161 1.00 0.00 O HETATM 72 C1 A2G A 7 -19.633 -2.367 10.602 1.00 0.00 C HETATM 73 C2 A2G A 7 -18.752 -2.682 11.820 1.00 0.00 C HETATM 74 N2 A2G A 7 -19.288 -3.878 12.457 1.00 0.00 N HETATM 75 C3 A2G A 7 -18.716 -1.552 12.879 1.00 0.00 C HETATM 76 O3 A2G A 7 -17.481 -1.633 13.548 1.00 0.00 O HETATM 77 C4 A2G A 7 -18.869 -0.121 12.289 1.00 0.00 C HETATM 78 O4 A2G A 7 -17.581 0.473 11.939 1.00 0.00 O HETATM 79 C5 A2G A 7 -19.857 -0.094 11.111 1.00 0.00 C HETATM 80 C6 A2G A 7 -19.947 1.283 10.439 1.00 0.00 C HETATM 81 C7 A2G A 7 -18.634 -5.051 12.320 1.00 0.00 C HETATM 82 O7 A2G A 7 -17.598 -5.217 11.689 1.00 0.00 O HETATM 83 C8 A2G A 7 -19.325 -6.205 13.051 1.00 0.00 C HETATM 0 HO4 A2G A 7 -17.389 0.303 10.993 1.00 0.00 H new HETATM 0 HO3 A2G A 7 -16.941 -0.843 13.335 1.00 0.00 H new HETATM 0 HN2 A2G A 7 -20.149 -3.829 13.001 1.00 0.00 H new HETATM 0 H8B A2G A 7 -19.382 -5.979 14.116 1.00 0.00 H new HETATM 0 H8A A2G A 7 -20.331 -6.337 12.653 1.00 0.00 H new HETATM 0 H8 A2G A 7 -18.754 -7.122 12.905 1.00 0.00 H new HETATM 0 H5 A2G A 7 -20.848 -0.325 11.503 1.00 0.00 H new HETATM 0 H4 A2G A 7 -19.293 0.502 13.076 1.00 0.00 H new HETATM 0 H3 A2G A 7 -19.569 -1.702 13.541 1.00 0.00 H new HETATM 0 H2 A2G A 7 -17.732 -2.808 11.456 1.00 0.00 H new HETATM 96 O A2G A 10 -24.806 -8.763 6.665 1.00 0.00 O HETATM 97 C1 A2G A 10 -23.531 -8.541 7.240 1.00 0.00 C HETATM 98 C2 A2G A 10 -22.515 -8.152 6.162 1.00 0.00 C HETATM 99 N2 A2G A 10 -21.330 -7.641 6.834 1.00 0.00 N HETATM 100 C3 A2G A 10 -23.038 -7.046 5.217 1.00 0.00 C HETATM 101 O3 A2G A 10 -22.299 -7.095 4.024 1.00 0.00 O HETATM 102 C4 A2G A 10 -24.549 -7.168 4.886 1.00 0.00 C HETATM 103 O4 A2G A 10 -24.808 -8.038 3.740 1.00 0.00 O HETATM 104 C5 A2G A 10 -25.352 -7.574 6.138 1.00 0.00 C HETATM 105 C6 A2G A 10 -26.854 -7.736 5.877 1.00 0.00 C HETATM 106 C7 A2G A 10 -20.121 -8.143 6.513 1.00 0.00 C HETATM 107 O7 A2G A 10 -19.917 -9.021 5.683 1.00 0.00 O HETATM 108 C8 A2G A 10 -18.981 -7.499 7.302 1.00 0.00 C HETATM 0 HO4 A2G A 10 -24.992 -8.948 4.055 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -22.864 -7.442 3.303 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -21.413 -6.910 7.541 1.00 0.00 H new HETATM 0 H8B A2G A 10 -18.959 -6.428 7.101 1.00 0.00 H new HETATM 0 H8A A2G A 10 -19.137 -7.665 8.368 1.00 0.00 H new HETATM 0 H8 A2G A 10 -18.033 -7.944 7.000 1.00 0.00 H new HETATM 0 H5 A2G A 10 -25.267 -6.762 6.860 1.00 0.00 H new HETATM 0 H4 A2G A 10 -24.898 -6.182 4.581 1.00 0.00 H new HETATM 0 H3 A2G A 10 -22.913 -6.095 5.735 1.00 0.00 H new HETATM 0 H2 A2G A 10 -22.311 -9.037 5.559 1.00 0.00 H new HETATM 121 O A2G A 13 -21.682 -13.118 13.249 1.00 0.00 O HETATM 122 C1 A2G A 13 -21.623 -12.762 11.887 1.00 0.00 C HETATM 123 C2 A2G A 13 -22.810 -13.365 11.145 1.00 0.00 C HETATM 124 N2 A2G A 13 -22.856 -12.788 9.810 1.00 0.00 N HETATM 125 C3 A2G A 13 -24.159 -13.076 11.830 1.00 0.00 C HETATM 126 O3 A2G A 13 -25.039 -14.111 11.467 1.00 0.00 O HETATM 127 C4 A2G A 13 -24.093 -12.996 13.390 1.00 0.00 C HETATM 128 O4 A2G A 13 -24.488 -14.250 14.017 1.00 0.00 O HETATM 129 C5 A2G A 13 -22.737 -12.477 13.924 1.00 0.00 C HETATM 130 C6 A2G A 13 -22.562 -12.680 15.441 1.00 0.00 C HETATM 131 C7 A2G A 13 -22.941 -13.603 8.738 1.00 0.00 C HETATM 132 O7 A2G A 13 -22.983 -14.827 8.779 1.00 0.00 O HETATM 133 C8 A2G A 13 -22.982 -12.839 7.412 1.00 0.00 C HETATM 0 HO4 A2G A 13 -23.690 -14.788 14.204 1.00 0.00 H new HETATM 0 HO3 A2G A 13 -25.347 -14.576 12.273 1.00 0.00 H new HETATM 0 HN2 A2G A 13 -22.824 -11.776 9.686 1.00 0.00 H new HETATM 0 H8B A2G A 13 -23.850 -12.180 7.398 1.00 0.00 H new HETATM 0 H8A A2G A 13 -22.074 -12.245 7.306 1.00 0.00 H new HETATM 0 H8 A2G A 13 -23.050 -13.547 6.586 1.00 0.00 H new HETATM 0 H5 A2G A 13 -22.722 -11.403 13.738 1.00 0.00 H new HETATM 0 H4 A2G A 13 -24.827 -12.244 13.680 1.00 0.00 H new HETATM 0 H3 A2G A 13 -24.489 -12.092 11.497 1.00 0.00 H new HETATM 0 H2 A2G A 13 -22.668 -14.446 11.129 1.00 0.00 H new