USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 77 hydrogens (19 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 3 THR OG1 : rot -11:sc= 0.817 USER MOD Single : A 4 THR OG1 : rot 180:sc=-0.00823 USER MOD Single : A 8 LYS NZ :NH3+ -142:sc= 0.916 (180deg=0.216) USER MOD Single : A 10 A2G O3 : rot 92:sc= 0.0724 USER MOD Single : A 10 A2G O4 : rot 88:sc= 0.0872 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -26.720 -11.500 -48.404 1.00 0.00 C HETATM 2 O ACE A 1 -26.636 -12.590 -47.838 1.00 0.00 O HETATM 3 CH3 ACE A 1 -26.695 -11.402 -49.925 1.00 0.00 C HETATM 0 H1 ACE A 1 -27.621 -10.946 -50.276 1.00 0.00 H new HETATM 0 H2 ACE A 1 -25.849 -10.790 -50.236 1.00 0.00 H new HETATM 0 H3 ACE A 1 -26.597 -12.400 -50.352 1.00 0.00 H new ATOM 7 N PRO A 2 -26.833 -10.382 -47.740 1.00 0.00 N ATOM 8 CA PRO A 2 -26.873 -10.321 -46.254 1.00 0.00 C ATOM 9 C PRO A 2 -28.222 -10.770 -45.699 1.00 0.00 C ATOM 10 O PRO A 2 -28.289 -11.654 -44.846 1.00 0.00 O ATOM 11 CB PRO A 2 -26.611 -8.843 -45.923 1.00 0.00 C ATOM 12 CG PRO A 2 -26.432 -8.127 -47.230 1.00 0.00 C ATOM 13 CD PRO A 2 -26.937 -9.050 -48.335 1.00 0.00 C ATOM 0 HA PRO A 2 -26.139 -10.991 -45.805 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -27.444 -8.420 -45.362 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -25.722 -8.739 -45.301 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -26.987 -7.189 -47.232 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -25.383 -7.877 -47.389 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -27.963 -8.815 -48.617 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -26.331 -8.965 -49.237 1.00 0.00 H new ATOM 21 N THR A 3 -29.293 -10.156 -46.191 1.00 0.00 N ATOM 22 CA THR A 3 -30.635 -10.500 -45.738 1.00 0.00 C ATOM 23 C THR A 3 -31.209 -11.637 -46.576 1.00 0.00 C ATOM 24 O THR A 3 -32.396 -11.951 -46.485 1.00 0.00 O ATOM 25 CB THR A 3 -31.551 -9.278 -45.836 1.00 0.00 C ATOM 26 OG1 THR A 3 -32.900 -9.683 -45.659 1.00 0.00 O ATOM 27 CG2 THR A 3 -31.387 -8.625 -47.210 1.00 0.00 C ATOM 0 H THR A 3 -29.258 -9.422 -46.899 1.00 0.00 H new ATOM 0 HA THR A 3 -30.574 -10.824 -44.699 1.00 0.00 H new ATOM 0 HB THR A 3 -31.284 -8.560 -45.061 1.00 0.00 H new ATOM 0 HG1 THR A 3 -32.956 -10.661 -45.698 1.00 0.00 H new ATOM 0 HG21 THR A 3 -32.040 -7.755 -47.279 1.00 0.00 H new ATOM 0 HG22 THR A 3 -30.351 -8.313 -47.343 1.00 0.00 H new ATOM 0 HG23 THR A 3 -31.653 -9.341 -47.987 1.00 0.00 H new ATOM 35 N THR A 4 -30.359 -12.251 -47.393 1.00 0.00 N ATOM 36 CA THR A 4 -30.793 -13.352 -48.245 1.00 0.00 C ATOM 37 C THR A 4 -29.639 -14.315 -48.506 1.00 0.00 C ATOM 38 O THR A 4 -28.565 -14.185 -47.919 1.00 0.00 O ATOM 39 CB THR A 4 -31.318 -12.809 -49.576 1.00 0.00 C ATOM 40 OG1 THR A 4 -31.150 -11.398 -49.607 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.802 -13.151 -49.719 1.00 0.00 C ATOM 0 H THR A 4 -29.373 -12.007 -47.483 1.00 0.00 H new ATOM 0 HA THR A 4 -31.591 -13.889 -47.733 1.00 0.00 H new ATOM 0 HB THR A 4 -30.763 -13.261 -50.398 1.00 0.00 H new ATOM 0 HG1 THR A 4 -31.484 -11.047 -50.459 1.00 0.00 H new ATOM 0 HG21 THR A 4 -33.175 -12.764 -50.667 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.930 -14.233 -49.693 1.00 0.00 H new ATOM 0 HG23 THR A 4 -33.360 -12.700 -48.898 1.00 0.00 H new ATOM 49 N THR A 5 -29.870 -15.282 -49.388 1.00 0.00 N ATOM 50 CA THR A 5 -28.842 -16.262 -49.718 1.00 0.00 C ATOM 51 C THR A 5 -28.972 -16.707 -51.171 1.00 0.00 C ATOM 52 O THR A 5 -30.046 -16.619 -51.765 1.00 0.00 O ATOM 53 CB THR A 5 -28.966 -17.478 -48.796 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.296 -17.943 -48.841 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.631 -17.076 -47.360 1.00 0.00 C ATOM 0 H THR A 5 -30.753 -15.408 -49.884 1.00 0.00 H new ATOM 0 HA THR A 5 -27.866 -15.798 -49.579 1.00 0.00 H new ATOM 0 HB THR A 5 -28.277 -18.257 -49.123 1.00 0.00 H new ATOM 0 HG21 THR A 5 -28.721 -17.945 -46.708 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.611 -16.695 -47.318 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.322 -16.301 -47.028 1.00 0.00 H new ATOM 62 N PRO A 6 -27.899 -17.180 -51.744 1.00 0.00 N ATOM 63 CA PRO A 6 -27.873 -17.646 -53.156 1.00 0.00 C ATOM 64 C PRO A 6 -29.085 -18.510 -53.497 1.00 0.00 C ATOM 65 O PRO A 6 -29.397 -19.465 -52.786 1.00 0.00 O ATOM 66 CB PRO A 6 -26.574 -18.460 -53.268 1.00 0.00 C ATOM 67 CG PRO A 6 -25.919 -18.428 -51.918 1.00 0.00 C ATOM 68 CD PRO A 6 -26.591 -17.324 -51.107 1.00 0.00 C ATOM 0 HA PRO A 6 -27.909 -16.810 -53.854 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.786 -19.486 -53.569 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.916 -18.035 -54.026 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.026 -19.390 -51.417 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.850 -18.236 -52.015 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.684 -17.598 -50.056 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.022 -16.395 -51.145 1.00 0.00 H new ATOM 76 N LEU A 7 -29.764 -18.166 -54.586 1.00 0.00 N ATOM 77 CA LEU A 7 -30.939 -18.919 -55.012 1.00 0.00 C ATOM 78 C LEU A 7 -30.532 -20.279 -55.569 1.00 0.00 C ATOM 79 O LEU A 7 -29.345 -20.597 -55.651 1.00 0.00 O ATOM 80 CB LEU A 7 -31.703 -18.134 -56.079 1.00 0.00 C ATOM 81 CG LEU A 7 -31.922 -16.699 -55.600 1.00 0.00 C ATOM 82 CD1 LEU A 7 -30.933 -15.767 -56.303 1.00 0.00 C ATOM 83 CD2 LEU A 7 -33.352 -16.265 -55.929 1.00 0.00 C ATOM 0 H LEU A 7 -29.524 -17.377 -55.186 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.582 -19.074 -54.146 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -31.145 -18.135 -57.015 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.662 -18.612 -56.280 1.00 0.00 H new ATOM 0 HG LEU A 7 -31.764 -16.649 -54.523 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.090 -14.744 -55.960 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -29.914 -16.075 -56.070 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -31.089 -15.817 -57.381 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -33.509 -15.242 -55.588 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -33.509 -16.316 -57.006 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -34.058 -16.927 -55.427 1.00 0.00 H new ATOM 95 N LYS A 8 -31.523 -21.076 -55.952 1.00 0.00 N ATOM 96 CA LYS A 8 -31.257 -22.400 -56.503 1.00 0.00 C ATOM 97 C LYS A 8 -30.827 -22.297 -57.962 1.00 0.00 C ATOM 98 O LYS A 8 -29.679 -21.954 -58.250 1.00 0.00 O ATOM 99 CB LYS A 8 -32.510 -23.271 -56.399 1.00 0.00 C ATOM 100 CG LYS A 8 -32.885 -23.452 -54.927 1.00 0.00 C ATOM 101 CD LYS A 8 -34.407 -23.532 -54.793 1.00 0.00 C ATOM 102 CE LYS A 8 -34.992 -22.118 -54.762 1.00 0.00 C ATOM 103 NZ LYS A 8 -35.138 -21.673 -53.348 1.00 0.00 N ATOM 0 H LYS A 8 -32.511 -20.831 -55.892 1.00 0.00 H new ATOM 0 HA LYS A 8 -30.450 -22.855 -55.929 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -33.334 -22.807 -56.941 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -32.331 -24.242 -56.862 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -32.427 -24.359 -54.533 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -32.501 -22.619 -54.338 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -34.827 -24.093 -55.628 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -34.675 -24.068 -53.882 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -34.342 -21.432 -55.305 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -35.961 -22.102 -55.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -36.016 -21.125 -53.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -35.174 -22.504 -52.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -34.326 -21.078 -53.086 1.00 0.00 H new HETATM 117 N NH2 A 9 -31.682 -22.576 -58.907 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -29.642 -20.183 -48.914 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.326 -19.144 -49.579 1.00 10.00 C HETATM 123 C2 A2G A 10 -31.786 -19.565 -49.750 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.522 -18.541 -50.482 1.00 10.00 N HETATM 125 C3 A2G A 10 -32.412 -19.779 -48.370 1.00 10.00 C HETATM 126 O3 A2G A 10 -33.706 -20.345 -48.520 1.00 10.00 O HETATM 127 C4 A2G A 10 -31.531 -20.724 -47.552 1.00 10.00 C HETATM 128 O4 A2G A 10 -31.589 -22.028 -48.111 1.00 10.00 O HETATM 129 C5 A2G A 10 -30.086 -20.223 -47.575 1.00 10.00 C HETATM 130 C6 A2G A 10 -29.193 -21.187 -46.792 1.00 10.00 C HETATM 131 O6 A2G A 10 -29.609 -21.221 -45.435 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.191 -18.835 -51.592 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.235 -19.970 -52.067 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.912 -17.676 -52.271 1.00 10.00 C HETATM 0 HO4 A2G A 10 -30.905 -22.116 -48.807 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -33.642 -21.322 -48.484 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.523 -17.582 -50.136 1.00 10.00 H new HETATM 0 H8B A2G A 10 -34.643 -17.250 -51.584 1.00 10.00 H new HETATM 0 H8A A2G A 10 -33.188 -16.911 -52.551 1.00 10.00 H new HETATM 0 H8 A2G A 10 -34.421 -18.038 -53.164 1.00 10.00 H new HETATM 0 H6 A2G A 10 -28.152 -20.869 -46.857 1.00 10.00 H new HETATM 0 H5 A2G A 10 -30.037 -19.231 -47.125 1.00 10.00 H new HETATM 0 H4 A2G A 10 -31.888 -20.754 -46.523 1.00 10.00 H new HETATM 0 H3 A2G A 10 -32.493 -18.822 -47.854 1.00 10.00 H new HETATM 0 H2 A2G A 10 -31.832 -20.494 -50.318 1.00 10.00 H new HETATM 0 H15 A2G A 10 -29.038 -21.840 -44.933 1.00 10.00 H new HETATM 0 H14 A2G A 10 -29.249 -22.185 -47.226 1.00 10.00 H new