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 -70:sc= 1.12 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 153:sc= -0.0159 (180deg=-0.655) USER MOD Single : A 10 A2G O3 : rot 91:sc= 0.0989 USER MOD Single : A 10 A2G O4 : rot 92:sc= 0.121 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0446 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -28.999 -6.945 -45.694 1.00 0.00 C HETATM 2 O ACE A 1 -30.029 -7.397 -45.194 1.00 0.00 O HETATM 3 CH3 ACE A 1 -28.159 -5.908 -44.957 1.00 0.00 C HETATM 0 H1 ACE A 1 -27.156 -6.302 -44.793 1.00 0.00 H new HETATM 0 H2 ACE A 1 -28.098 -4.998 -45.554 1.00 0.00 H new HETATM 0 H3 ACE A 1 -28.621 -5.681 -43.996 1.00 0.00 H new ATOM 7 N PRO A 2 -28.574 -7.325 -46.869 1.00 0.00 N ATOM 8 CA PRO A 2 -29.289 -8.327 -47.704 1.00 0.00 C ATOM 9 C PRO A 2 -29.745 -9.533 -46.886 1.00 0.00 C ATOM 10 O PRO A 2 -29.392 -9.669 -45.715 1.00 0.00 O ATOM 11 CB PRO A 2 -28.259 -8.746 -48.766 1.00 0.00 C ATOM 12 CG PRO A 2 -27.005 -7.971 -48.490 1.00 0.00 C ATOM 13 CD PRO A 2 -27.365 -6.839 -47.529 1.00 0.00 C ATOM 0 HA PRO A 2 -30.199 -7.912 -48.138 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -28.069 -9.818 -48.717 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -28.631 -8.534 -49.769 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -26.244 -8.617 -48.053 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -26.590 -7.571 -49.415 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -26.565 -6.650 -46.813 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -27.545 -5.904 -48.059 1.00 0.00 H new ATOM 21 N THR A 3 -30.529 -10.404 -47.512 1.00 0.00 N ATOM 22 CA THR A 3 -31.027 -11.595 -46.832 1.00 0.00 C ATOM 23 C THR A 3 -31.266 -12.721 -47.832 1.00 0.00 C ATOM 24 O THR A 3 -32.405 -13.123 -48.069 1.00 0.00 O ATOM 25 CB THR A 3 -32.332 -11.271 -46.102 1.00 0.00 C ATOM 26 OG1 THR A 3 -32.984 -12.483 -45.744 1.00 0.00 O ATOM 27 CG2 THR A 3 -33.242 -10.451 -47.017 1.00 0.00 C ATOM 0 H THR A 3 -30.832 -10.310 -48.481 1.00 0.00 H new ATOM 0 HA THR A 3 -30.278 -11.919 -46.110 1.00 0.00 H new ATOM 0 HB THR A 3 -32.113 -10.695 -45.203 1.00 0.00 H new ATOM 0 HG1 THR A 3 -33.325 -12.922 -46.551 1.00 0.00 H new ATOM 0 HG21 THR A 3 -34.171 -10.221 -46.495 1.00 0.00 H new ATOM 0 HG22 THR A 3 -32.741 -9.523 -47.291 1.00 0.00 H new ATOM 0 HG23 THR A 3 -33.464 -11.024 -47.918 1.00 0.00 H new ATOM 35 N THR A 4 -30.184 -13.228 -48.414 1.00 0.00 N ATOM 36 CA THR A 4 -30.288 -14.309 -49.388 1.00 0.00 C ATOM 37 C THR A 4 -29.034 -15.176 -49.361 1.00 0.00 C ATOM 38 O THR A 4 -28.043 -14.833 -48.716 1.00 0.00 O ATOM 39 CB THR A 4 -30.482 -13.731 -50.792 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.572 -12.659 -50.991 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.916 -13.221 -50.941 1.00 0.00 C ATOM 0 H THR A 4 -29.232 -12.911 -48.230 1.00 0.00 H new ATOM 0 HA THR A 4 -31.148 -14.926 -49.128 1.00 0.00 H new ATOM 0 HB THR A 4 -30.296 -14.507 -51.534 1.00 0.00 H new ATOM 0 HG1 THR A 4 -29.694 -12.289 -51.890 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.054 -12.809 -51.941 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.613 -14.045 -50.789 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.105 -12.444 -50.200 1.00 0.00 H new ATOM 49 N THR A 5 -29.083 -16.301 -50.067 1.00 0.00 N ATOM 50 CA THR A 5 -27.944 -17.210 -50.119 1.00 0.00 C ATOM 51 C THR A 5 -27.902 -17.942 -51.456 1.00 0.00 C ATOM 52 O THR A 5 -28.907 -18.030 -52.160 1.00 0.00 O ATOM 53 CB THR A 5 -28.037 -18.229 -48.980 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.399 -18.454 -48.687 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.349 -17.675 -47.732 1.00 0.00 C ATOM 0 H THR A 5 -29.893 -16.604 -50.608 1.00 0.00 H new ATOM 0 HA THR A 5 -27.031 -16.625 -50.010 1.00 0.00 H new ATOM 0 HB THR A 5 -27.551 -19.158 -49.279 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.418 -18.404 -46.925 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.300 -17.476 -47.953 1.00 0.00 H new ATOM 0 HG23 THR A 5 -27.838 -16.749 -47.428 1.00 0.00 H new ATOM 62 N PRO A 6 -26.759 -18.463 -51.810 1.00 0.00 N ATOM 63 CA PRO A 6 -26.561 -19.189 -53.094 1.00 0.00 C ATOM 64 C PRO A 6 -27.703 -20.160 -53.383 1.00 0.00 C ATOM 65 O PRO A 6 -27.614 -21.347 -53.071 1.00 0.00 O ATOM 66 CB PRO A 6 -25.236 -19.945 -52.908 1.00 0.00 C ATOM 67 CG PRO A 6 -24.736 -19.623 -51.530 1.00 0.00 C ATOM 68 CD PRO A 6 -25.527 -18.417 -51.025 1.00 0.00 C ATOM 0 HA PRO A 6 -26.541 -18.505 -53.943 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.385 -21.019 -53.023 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.510 -19.642 -53.662 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -24.870 -20.476 -50.864 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -23.669 -19.400 -51.551 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.729 -18.489 -49.956 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -24.984 -17.486 -51.185 1.00 0.00 H new ATOM 76 N LEU A 7 -28.773 -19.647 -53.980 1.00 0.00 N ATOM 77 CA LEU A 7 -29.921 -20.480 -54.317 1.00 0.00 C ATOM 78 C LEU A 7 -30.869 -19.735 -55.250 1.00 0.00 C ATOM 79 O LEU A 7 -30.561 -18.638 -55.717 1.00 0.00 O ATOM 80 CB LEU A 7 -30.667 -20.883 -53.044 1.00 0.00 C ATOM 81 CG LEU A 7 -30.544 -22.393 -52.836 1.00 0.00 C ATOM 82 CD1 LEU A 7 -30.872 -22.737 -51.382 1.00 0.00 C ATOM 83 CD2 LEU A 7 -31.524 -23.115 -53.763 1.00 0.00 C ATOM 0 H LEU A 7 -28.869 -18.665 -54.239 1.00 0.00 H new ATOM 0 HA LEU A 7 -29.559 -21.375 -54.824 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.255 -20.352 -52.185 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.717 -20.600 -53.120 1.00 0.00 H new ATOM 0 HG LEU A 7 -29.526 -22.709 -53.063 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -30.784 -23.813 -51.234 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -30.176 -22.222 -50.720 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -31.890 -22.421 -51.154 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -31.438 -24.192 -53.616 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.542 -22.798 -53.535 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -31.292 -22.870 -54.800 1.00 0.00 H new ATOM 95 N LYS A 8 -32.024 -20.335 -55.516 1.00 0.00 N ATOM 96 CA LYS A 8 -33.011 -19.718 -56.395 1.00 0.00 C ATOM 97 C LYS A 8 -34.385 -20.345 -56.181 1.00 0.00 C ATOM 98 O LYS A 8 -35.384 -19.632 -56.085 1.00 0.00 O ATOM 99 CB LYS A 8 -32.591 -19.892 -57.856 1.00 0.00 C ATOM 100 CG LYS A 8 -33.514 -19.068 -58.755 1.00 0.00 C ATOM 101 CD LYS A 8 -33.314 -17.579 -58.466 1.00 0.00 C ATOM 102 CE LYS A 8 -33.454 -16.784 -59.765 1.00 0.00 C ATOM 103 NZ LYS A 8 -34.702 -17.195 -60.468 1.00 0.00 N ATOM 0 H LYS A 8 -32.299 -21.242 -55.139 1.00 0.00 H new ATOM 0 HA LYS A 8 -33.068 -18.656 -56.157 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -31.557 -19.573 -57.989 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -32.638 -20.944 -58.136 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -33.300 -19.278 -59.803 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -34.553 -19.347 -58.580 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -34.049 -17.237 -57.737 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -32.330 -17.411 -58.029 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -33.481 -15.716 -59.549 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -32.589 -16.958 -60.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -35.045 -16.408 -61.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -34.505 -18.018 -61.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -35.428 -17.446 -59.767 1.00 0.00 H new HETATM 117 N NH2 A 9 -34.496 -21.643 -56.101 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -29.215 -20.762 -48.367 1.00 10.00 O HETATM 122 C1 A2G A 10 -29.761 -19.733 -49.162 1.00 10.00 C HETATM 123 C2 A2G A 10 -31.287 -19.851 -49.119 1.00 10.00 C HETATM 124 N2 A2G A 10 -31.892 -18.825 -49.960 1.00 10.00 N HETATM 125 C3 A2G A 10 -31.771 -19.699 -47.675 1.00 10.00 C HETATM 126 O3 A2G A 10 -33.153 -20.016 -47.605 1.00 10.00 O HETATM 127 C4 A2G A 10 -30.985 -20.649 -46.766 1.00 10.00 C HETATM 128 O4 A2G A 10 -31.360 -21.990 -47.046 1.00 10.00 O HETATM 129 C5 A2G A 10 -29.485 -20.477 -47.013 1.00 10.00 C HETATM 130 C6 A2G A 10 -28.702 -21.460 -46.140 1.00 10.00 C HETATM 131 O6 A2G A 10 -29.128 -21.338 -44.791 1.00 10.00 O HETATM 132 C7 A2G A 10 -32.738 -19.145 -50.932 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.063 -20.305 -51.184 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.312 -17.981 -51.735 1.00 10.00 C HETATM 0 HO4 A2G A 10 -30.758 -22.364 -47.723 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -33.260 -20.971 -47.415 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -31.661 -17.845 -49.799 1.00 10.00 H new HETATM 0 H8B A2G A 10 -33.858 -17.314 -51.069 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.500 -17.432 -52.212 1.00 10.00 H new HETATM 0 H8 A2G A 10 -33.988 -18.364 -52.499 1.00 10.00 H new HETATM 0 H6 A2G A 10 -27.633 -21.258 -46.215 1.00 10.00 H new HETATM 0 H5 A2G A 10 -29.189 -19.457 -46.769 1.00 10.00 H new HETATM 0 H4 A2G A 10 -31.207 -20.418 -45.724 1.00 10.00 H new HETATM 0 H3 A2G A 10 -31.614 -18.671 -47.347 1.00 10.00 H new HETATM 0 H2 A2G A 10 -31.582 -20.830 -49.496 1.00 10.00 H new HETATM 0 H15 A2G A 10 -28.628 -21.969 -44.232 1.00 10.00 H new HETATM 0 H14 A2G A 10 -28.859 -22.480 -46.491 1.00 10.00 H new