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 180:sc= 0.0274 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0636 USER MOD Single : A 8 LYS NZ :NH3+ 145:sc= -0.184 (180deg=-1.13) USER MOD Single : A 10 A2G O3 : rot 86:sc= 0.0861 USER MOD Single : A 10 A2G O4 : rot 88:sc= 0.0704 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -27.249 -10.796 -48.718 1.00 0.00 C HETATM 2 O ACE A 1 -26.884 -11.882 -48.268 1.00 0.00 O HETATM 3 CH3 ACE A 1 -26.860 -10.361 -50.127 1.00 0.00 C HETATM 0 H1 ACE A 1 -27.761 -10.198 -50.719 1.00 0.00 H new HETATM 0 H2 ACE A 1 -26.286 -9.436 -50.077 1.00 0.00 H new HETATM 0 H3 ACE A 1 -26.255 -11.138 -50.594 1.00 0.00 H new ATOM 7 N PRO A 2 -27.980 -9.968 -48.023 1.00 0.00 N ATOM 8 CA PRO A 2 -28.437 -10.256 -46.638 1.00 0.00 C ATOM 9 C PRO A 2 -29.581 -11.266 -46.611 1.00 0.00 C ATOM 10 O PRO A 2 -29.449 -12.354 -46.049 1.00 0.00 O ATOM 11 CB PRO A 2 -28.899 -8.895 -46.093 1.00 0.00 C ATOM 12 CG PRO A 2 -28.684 -7.890 -47.188 1.00 0.00 C ATOM 13 CD PRO A 2 -28.453 -8.663 -48.484 1.00 0.00 C ATOM 0 HA PRO A 2 -27.643 -10.702 -46.040 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -29.949 -8.932 -45.803 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -28.332 -8.623 -45.203 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -29.550 -7.235 -47.282 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -27.827 -7.255 -46.963 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -29.369 -8.751 -49.068 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -27.717 -8.171 -49.119 1.00 0.00 H new ATOM 21 N THR A 3 -30.703 -10.899 -47.222 1.00 0.00 N ATOM 22 CA THR A 3 -31.864 -11.780 -47.261 1.00 0.00 C ATOM 23 C THR A 3 -31.796 -12.701 -48.476 1.00 0.00 C ATOM 24 O THR A 3 -32.823 -13.064 -49.050 1.00 0.00 O ATOM 25 CB THR A 3 -33.148 -10.950 -47.318 1.00 0.00 C ATOM 26 OG1 THR A 3 -32.994 -9.908 -48.271 1.00 0.00 O ATOM 27 CG2 THR A 3 -33.431 -10.349 -45.941 1.00 0.00 C ATOM 0 H THR A 3 -30.832 -10.004 -47.694 1.00 0.00 H new ATOM 0 HA THR A 3 -31.866 -12.389 -46.357 1.00 0.00 H new ATOM 0 HB THR A 3 -33.982 -11.589 -47.610 1.00 0.00 H new ATOM 0 HG1 THR A 3 -33.816 -9.376 -48.310 1.00 0.00 H new ATOM 0 HG21 THR A 3 -34.346 -9.758 -45.983 1.00 0.00 H new ATOM 0 HG22 THR A 3 -33.550 -11.150 -45.212 1.00 0.00 H new ATOM 0 HG23 THR A 3 -32.599 -9.710 -45.645 1.00 0.00 H new ATOM 35 N THR A 4 -30.581 -13.074 -48.863 1.00 0.00 N ATOM 36 CA THR A 4 -30.391 -13.952 -50.011 1.00 0.00 C ATOM 37 C THR A 4 -29.129 -14.792 -49.841 1.00 0.00 C ATOM 38 O THR A 4 -28.149 -14.345 -49.245 1.00 0.00 O ATOM 39 CB THR A 4 -30.284 -13.120 -51.293 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.416 -12.020 -51.069 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.669 -12.609 -51.688 1.00 0.00 C ATOM 0 H THR A 4 -29.718 -12.784 -48.402 1.00 0.00 H new ATOM 0 HA THR A 4 -31.251 -14.619 -50.081 1.00 0.00 H new ATOM 0 HB THR A 4 -29.886 -13.739 -52.097 1.00 0.00 H new ATOM 0 HG1 THR A 4 -29.345 -11.487 -51.889 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.592 -12.017 -52.600 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.334 -13.456 -51.860 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.070 -11.989 -50.886 1.00 0.00 H new ATOM 49 N THR A 5 -29.161 -16.011 -50.368 1.00 0.00 N ATOM 50 CA THR A 5 -28.014 -16.906 -50.268 1.00 0.00 C ATOM 51 C THR A 5 -27.949 -17.832 -51.479 1.00 0.00 C ATOM 52 O THR A 5 -28.947 -18.042 -52.168 1.00 0.00 O ATOM 53 CB THR A 5 -28.112 -17.741 -48.990 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.474 -17.901 -48.659 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.407 -17.017 -47.842 1.00 0.00 C ATOM 0 H THR A 5 -29.962 -16.400 -50.865 1.00 0.00 H new ATOM 0 HA THR A 5 -27.108 -16.301 -50.238 1.00 0.00 H new ATOM 0 HB THR A 5 -27.641 -18.711 -49.150 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.480 -17.616 -46.934 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.357 -16.869 -48.095 1.00 0.00 H new ATOM 0 HG23 THR A 5 -27.881 -16.049 -47.677 1.00 0.00 H new ATOM 62 N PRO A 6 -26.795 -18.382 -51.744 1.00 0.00 N ATOM 63 CA PRO A 6 -26.578 -19.293 -52.898 1.00 0.00 C ATOM 64 C PRO A 6 -27.702 -20.317 -53.040 1.00 0.00 C ATOM 65 O PRO A 6 -27.590 -21.447 -52.562 1.00 0.00 O ATOM 66 CB PRO A 6 -25.242 -19.990 -52.593 1.00 0.00 C ATOM 67 CG PRO A 6 -24.758 -19.450 -51.277 1.00 0.00 C ATOM 68 CD PRO A 6 -25.571 -18.195 -50.968 1.00 0.00 C ATOM 0 HA PRO A 6 -26.564 -18.747 -53.841 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.373 -21.071 -52.542 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.515 -19.794 -53.382 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -24.884 -20.192 -50.489 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -23.695 -19.215 -51.327 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.781 -18.105 -49.902 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.041 -17.290 -51.266 1.00 0.00 H new ATOM 76 N LEU A 7 -28.784 -19.913 -53.696 1.00 0.00 N ATOM 77 CA LEU A 7 -29.918 -20.807 -53.903 1.00 0.00 C ATOM 78 C LEU A 7 -30.876 -20.226 -54.938 1.00 0.00 C ATOM 79 O LEU A 7 -31.100 -20.821 -55.993 1.00 0.00 O ATOM 80 CB LEU A 7 -30.659 -21.023 -52.583 1.00 0.00 C ATOM 81 CG LEU A 7 -31.246 -22.435 -52.551 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.989 -22.650 -51.231 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.221 -22.607 -53.718 1.00 0.00 C ATOM 0 H LEU A 7 -28.900 -18.980 -54.091 1.00 0.00 H new ATOM 0 HA LEU A 7 -29.542 -21.762 -54.269 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -29.977 -20.882 -51.744 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.454 -20.285 -52.475 1.00 0.00 H new ATOM 0 HG LEU A 7 -30.441 -23.165 -52.637 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -32.407 -23.656 -51.209 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -31.296 -22.527 -50.399 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -32.794 -21.921 -51.144 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -32.640 -23.613 -53.697 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -33.025 -21.877 -53.631 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -31.693 -22.454 -54.659 1.00 0.00 H new ATOM 95 N LYS A 8 -31.439 -19.062 -54.630 1.00 0.00 N ATOM 96 CA LYS A 8 -32.370 -18.409 -55.542 1.00 0.00 C ATOM 97 C LYS A 8 -32.512 -16.931 -55.196 1.00 0.00 C ATOM 98 O LYS A 8 -33.321 -16.226 -55.799 1.00 0.00 O ATOM 99 CB LYS A 8 -33.739 -19.088 -55.464 1.00 0.00 C ATOM 100 CG LYS A 8 -34.502 -18.851 -56.769 1.00 0.00 C ATOM 101 CD LYS A 8 -34.197 -19.984 -57.751 1.00 0.00 C ATOM 102 CE LYS A 8 -34.882 -19.698 -59.089 1.00 0.00 C ATOM 103 NZ LYS A 8 -34.472 -18.351 -59.578 1.00 0.00 N ATOM 0 H LYS A 8 -31.268 -18.555 -53.762 1.00 0.00 H new ATOM 0 HA LYS A 8 -31.978 -18.496 -56.555 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -33.617 -20.157 -55.291 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -34.306 -18.691 -54.622 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -35.573 -18.804 -56.573 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -34.215 -17.893 -57.202 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -33.120 -20.076 -57.894 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -34.547 -20.934 -57.347 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -34.610 -20.460 -59.819 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -35.965 -19.740 -58.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -34.401 -18.365 -60.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -35.180 -17.646 -59.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -33.548 -18.100 -59.171 1.00 0.00 H new HETATM 117 N NH2 A 9 -31.769 -16.416 -54.254 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -29.367 -20.186 -48.198 1.00 10.00 O HETATM 122 C1 A2G A 10 -29.883 -19.191 -49.054 1.00 10.00 C HETATM 123 C2 A2G A 10 -31.411 -19.249 -48.991 1.00 10.00 C HETATM 124 N2 A2G A 10 -31.988 -18.269 -49.902 1.00 10.00 N HETATM 125 C3 A2G A 10 -31.864 -18.968 -47.556 1.00 10.00 C HETATM 126 O3 A2G A 10 -33.259 -19.202 -47.448 1.00 10.00 O HETATM 127 C4 A2G A 10 -31.114 -19.892 -46.594 1.00 10.00 C HETATM 128 O4 A2G A 10 -31.548 -21.230 -46.788 1.00 10.00 O HETATM 129 C5 A2G A 10 -29.611 -19.799 -46.865 1.00 10.00 C HETATM 130 C6 A2G A 10 -28.860 -20.750 -45.932 1.00 10.00 C HETATM 131 O6 A2G A 10 -28.962 -20.283 -44.595 1.00 10.00 O HETATM 132 C7 A2G A 10 -32.832 -18.637 -50.862 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.174 -19.805 -51.041 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.311 -17.530 -51.795 1.00 10.00 C HETATM 0 HO4 A2G A 10 -31.009 -21.650 -47.490 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -33.418 -20.150 -47.258 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -31.741 -17.285 -49.802 1.00 10.00 H new HETATM 0 H8B A2G A 10 -33.828 -16.765 -51.216 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.454 -17.085 -52.301 1.00 10.00 H new HETATM 0 H8 A2G A 10 -33.993 -17.948 -52.535 1.00 10.00 H new HETATM 0 H6 A2G A 10 -27.813 -20.814 -46.227 1.00 10.00 H new HETATM 0 H5 A2G A 10 -29.271 -18.777 -46.696 1.00 10.00 H new HETATM 0 H4 A2G A 10 -31.317 -19.589 -45.567 1.00 10.00 H new HETATM 0 H3 A2G A 10 -31.649 -17.930 -47.302 1.00 10.00 H new HETATM 0 H2 A2G A 10 -31.751 -20.240 -49.291 1.00 10.00 H new HETATM 0 H15 A2G A 10 -28.482 -20.894 -43.998 1.00 10.00 H new HETATM 0 H14 A2G A 10 -29.275 -21.755 -46.010 1.00 10.00 H new