USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=5 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= -0.0171 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 94:sc= 0.0712 USER MOD Single : A 10 A2G O4 : rot 97:sc= 0.0945 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -27.523 -12.027 -46.338 1.00 0.00 C HETATM 2 O ACE A 1 -27.978 -12.474 -45.285 1.00 0.00 O HETATM 3 CH3 ACE A 1 -26.425 -12.768 -47.095 1.00 0.00 C HETATM 0 H1 ACE A 1 -26.781 -13.026 -48.092 1.00 0.00 H new HETATM 0 H2 ACE A 1 -25.546 -12.129 -47.178 1.00 0.00 H new HETATM 0 H3 ACE A 1 -26.163 -13.679 -46.556 1.00 0.00 H new ATOM 7 N PRO A 2 -27.949 -10.908 -46.857 1.00 0.00 N ATOM 8 CA PRO A 2 -29.015 -10.079 -46.233 1.00 0.00 C ATOM 9 C PRO A 2 -30.402 -10.684 -46.434 1.00 0.00 C ATOM 10 O PRO A 2 -31.184 -10.793 -45.491 1.00 0.00 O ATOM 11 CB PRO A 2 -28.905 -8.718 -46.941 1.00 0.00 C ATOM 12 CG PRO A 2 -27.784 -8.828 -47.932 1.00 0.00 C ATOM 13 CD PRO A 2 -27.462 -10.310 -48.099 1.00 0.00 C ATOM 0 HA PRO A 2 -28.886 -10.006 -45.153 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -29.840 -8.468 -47.443 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -28.707 -7.924 -46.221 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -28.072 -8.388 -48.887 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -26.908 -8.283 -47.582 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -27.961 -10.733 -48.971 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -26.393 -10.476 -48.232 1.00 0.00 H new ATOM 21 N THR A 3 -30.698 -11.074 -47.670 1.00 0.00 N ATOM 22 CA THR A 3 -31.994 -11.667 -47.983 1.00 0.00 C ATOM 23 C THR A 3 -31.872 -12.628 -49.161 1.00 0.00 C ATOM 24 O THR A 3 -32.870 -12.990 -49.783 1.00 0.00 O ATOM 25 CB THR A 3 -33.002 -10.568 -48.320 1.00 0.00 C ATOM 26 OG1 THR A 3 -32.359 -9.302 -48.260 1.00 0.00 O ATOM 27 CG2 THR A 3 -34.155 -10.605 -47.315 1.00 0.00 C ATOM 0 H THR A 3 -30.064 -10.991 -48.465 1.00 0.00 H new ATOM 0 HA THR A 3 -32.340 -12.222 -47.111 1.00 0.00 H new ATOM 0 HB THR A 3 -33.393 -10.729 -49.324 1.00 0.00 H new ATOM 0 HG1 THR A 3 -33.004 -8.597 -48.477 1.00 0.00 H new ATOM 0 HG21 THR A 3 -34.873 -9.821 -47.556 1.00 0.00 H new ATOM 0 HG22 THR A 3 -34.648 -11.576 -47.363 1.00 0.00 H new ATOM 0 HG23 THR A 3 -33.766 -10.444 -46.309 1.00 0.00 H new ATOM 35 N THR A 4 -30.644 -13.037 -49.461 1.00 0.00 N ATOM 36 CA THR A 4 -30.404 -13.956 -50.567 1.00 0.00 C ATOM 37 C THR A 4 -29.173 -14.814 -50.293 1.00 0.00 C ATOM 38 O THR A 4 -28.198 -14.347 -49.706 1.00 0.00 O ATOM 39 CB THR A 4 -30.202 -13.171 -51.865 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.326 -12.078 -51.624 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.551 -12.646 -52.361 1.00 0.00 C ATOM 0 H THR A 4 -29.805 -12.749 -48.958 1.00 0.00 H new ATOM 0 HA THR A 4 -31.272 -14.607 -50.668 1.00 0.00 H new ATOM 0 HB THR A 4 -29.769 -13.825 -52.622 1.00 0.00 H new ATOM 0 HG1 THR A 4 -29.194 -11.575 -52.455 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.406 -12.087 -53.285 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.222 -13.485 -52.545 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.987 -11.992 -51.606 1.00 0.00 H new ATOM 49 N THR A 5 -29.226 -16.071 -50.723 1.00 0.00 N ATOM 50 CA THR A 5 -28.110 -16.986 -50.518 1.00 0.00 C ATOM 51 C THR A 5 -28.039 -18.006 -51.649 1.00 0.00 C ATOM 52 O THR A 5 -29.031 -18.265 -52.332 1.00 0.00 O ATOM 53 CB THR A 5 -28.268 -17.714 -49.181 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.641 -17.779 -48.864 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.543 -16.939 -48.080 1.00 0.00 C ATOM 0 H THR A 5 -30.024 -16.476 -51.212 1.00 0.00 H new ATOM 0 HA THR A 5 -27.187 -16.406 -50.508 1.00 0.00 H new ATOM 0 HB THR A 5 -27.844 -18.715 -49.257 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.659 -17.462 -47.131 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.484 -16.863 -48.326 1.00 0.00 H new ATOM 0 HG23 THR A 5 -27.969 -15.939 -47.998 1.00 0.00 H new ATOM 62 N PRO A 6 -26.887 -18.584 -51.855 1.00 0.00 N ATOM 63 CA PRO A 6 -26.664 -19.588 -52.929 1.00 0.00 C ATOM 64 C PRO A 6 -27.794 -20.614 -52.997 1.00 0.00 C ATOM 65 O PRO A 6 -27.608 -21.780 -52.650 1.00 0.00 O ATOM 66 CB PRO A 6 -25.336 -20.265 -52.554 1.00 0.00 C ATOM 67 CG PRO A 6 -24.861 -19.623 -51.284 1.00 0.00 C ATOM 68 CD PRO A 6 -25.669 -18.342 -51.085 1.00 0.00 C ATOM 0 HA PRO A 6 -26.637 -19.121 -53.914 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.475 -21.337 -52.416 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.601 -20.139 -53.349 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -24.998 -20.298 -50.439 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -23.796 -19.399 -51.343 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.888 -18.165 -50.032 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.131 -17.467 -51.450 1.00 0.00 H new ATOM 76 N LEU A 7 -28.963 -20.170 -53.446 1.00 0.00 N ATOM 77 CA LEU A 7 -30.112 -21.059 -53.563 1.00 0.00 C ATOM 78 C LEU A 7 -31.230 -20.389 -54.356 1.00 0.00 C ATOM 79 O LEU A 7 -32.404 -20.726 -54.200 1.00 0.00 O ATOM 80 CB LEU A 7 -30.626 -21.434 -52.170 1.00 0.00 C ATOM 81 CG LEU A 7 -30.977 -22.922 -52.140 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.346 -23.330 -50.712 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.166 -23.183 -53.067 1.00 0.00 C ATOM 0 H LEU A 7 -29.139 -19.207 -53.733 1.00 0.00 H new ATOM 0 HA LEU A 7 -29.798 -21.960 -54.090 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -29.867 -21.213 -51.419 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.504 -20.837 -51.922 1.00 0.00 H new ATOM 0 HG LEU A 7 -30.119 -23.505 -52.475 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.596 -24.391 -50.690 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -30.500 -23.143 -50.050 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -32.204 -22.748 -50.377 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -32.417 -24.243 -53.047 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -33.024 -22.600 -52.731 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -31.905 -22.891 -54.084 1.00 0.00 H new ATOM 95 N LYS A 8 -30.856 -19.440 -55.207 1.00 0.00 N ATOM 96 CA LYS A 8 -31.837 -18.729 -56.021 1.00 0.00 C ATOM 97 C LYS A 8 -32.260 -19.579 -57.214 1.00 0.00 C ATOM 98 O LYS A 8 -33.435 -19.922 -57.347 1.00 0.00 O ATOM 99 CB LYS A 8 -31.244 -17.409 -56.517 1.00 0.00 C ATOM 100 CG LYS A 8 -32.364 -16.518 -57.060 1.00 0.00 C ATOM 101 CD LYS A 8 -32.893 -15.620 -55.941 1.00 0.00 C ATOM 102 CE LYS A 8 -34.332 -15.209 -56.253 1.00 0.00 C ATOM 103 NZ LYS A 8 -34.821 -14.276 -55.198 1.00 0.00 N ATOM 0 H LYS A 8 -29.890 -19.147 -55.351 1.00 0.00 H new ATOM 0 HA LYS A 8 -32.714 -18.525 -55.406 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -30.724 -16.903 -55.703 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -30.506 -17.600 -57.296 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -31.991 -15.909 -57.883 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -33.171 -17.133 -57.459 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -32.853 -16.147 -54.988 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -32.264 -14.735 -55.843 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -34.381 -14.728 -57.230 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -34.972 -16.090 -56.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -35.800 -13.996 -55.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -34.789 -14.750 -54.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -34.216 -13.430 -55.175 1.00 0.00 H new HETATM 117 N NH2 A 9 -31.368 -19.941 -58.095 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -29.662 -20.074 -48.441 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.136 -19.036 -49.270 1.00 10.00 C HETATM 123 C2 A2G A 10 -31.662 -19.004 -49.172 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.201 -17.976 -50.054 1.00 10.00 N HETATM 125 C3 A2G A 10 -32.066 -18.720 -47.724 1.00 10.00 C HETATM 126 O3 A2G A 10 -33.471 -18.873 -47.586 1.00 10.00 O HETATM 127 C4 A2G A 10 -31.353 -19.703 -46.792 1.00 10.00 C HETATM 128 O4 A2G A 10 -31.871 -21.010 -46.996 1.00 10.00 O HETATM 129 C5 A2G A 10 -29.853 -19.696 -47.096 1.00 10.00 C HETATM 130 C6 A2G A 10 -29.139 -20.706 -46.196 1.00 10.00 C HETATM 131 O6 A2G A 10 -29.318 -20.337 -44.837 1.00 10.00 O HETATM 132 C7 A2G A 10 -32.958 -18.295 -51.098 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.251 -19.456 -51.385 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.410 -17.135 -51.980 1.00 10.00 C HETATM 0 HO4 A2G A 10 -31.288 -21.501 -47.612 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -33.673 -19.782 -47.281 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -31.993 -16.995 -49.866 1.00 10.00 H new HETATM 0 H8B A2G A 10 -33.996 -16.433 -51.386 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.537 -16.625 -52.386 1.00 10.00 H new HETATM 0 H8 A2G A 10 -34.021 -17.517 -52.798 1.00 10.00 H new HETATM 0 H6 A2G A 10 -28.077 -20.738 -46.438 1.00 10.00 H new HETATM 0 H5 A2G A 10 -29.449 -18.699 -46.918 1.00 10.00 H new HETATM 0 H4 A2G A 10 -31.516 -19.405 -45.756 1.00 10.00 H new HETATM 0 H3 A2G A 10 -31.783 -17.700 -47.462 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.066 -19.969 -49.480 1.00 10.00 H new HETATM 0 H15 A2G A 10 -28.862 -20.984 -44.259 1.00 10.00 H new HETATM 0 H14 A2G A 10 -29.536 -21.707 -46.368 1.00 10.00 H new