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= -1.43 USER MOD Single : A 4 THR OG1 : rot -50:sc= 0.0163 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 98:sc= 0.0706 USER MOD Single : A 10 A2G O4 : rot 84:sc= -0.0489 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -30.108 -9.489 -46.226 1.00 0.00 C HETATM 2 O ACE A 1 -29.901 -10.638 -45.836 1.00 0.00 O HETATM 3 CH3 ACE A 1 -29.137 -8.361 -45.890 1.00 0.00 C HETATM 0 H1 ACE A 1 -28.746 -7.931 -46.812 1.00 0.00 H new HETATM 0 H2 ACE A 1 -29.658 -7.590 -45.322 1.00 0.00 H new HETATM 0 H3 ACE A 1 -28.313 -8.755 -45.295 1.00 0.00 H new ATOM 7 N PRO A 2 -31.155 -9.177 -46.939 1.00 0.00 N ATOM 8 CA PRO A 2 -32.187 -10.170 -47.342 1.00 0.00 C ATOM 9 C PRO A 2 -31.564 -11.468 -47.849 1.00 0.00 C ATOM 10 O PRO A 2 -31.667 -12.511 -47.203 1.00 0.00 O ATOM 11 CB PRO A 2 -32.976 -9.471 -48.461 1.00 0.00 C ATOM 12 CG PRO A 2 -32.361 -8.115 -48.650 1.00 0.00 C ATOM 13 CD PRO A 2 -31.472 -7.841 -47.440 1.00 0.00 C ATOM 0 HA PRO A 2 -32.815 -10.460 -46.500 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -32.929 -10.048 -49.385 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -34.029 -9.383 -48.193 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -31.777 -8.084 -49.570 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -33.135 -7.352 -48.738 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -30.572 -7.293 -47.719 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -31.989 -7.243 -46.689 1.00 0.00 H new ATOM 21 N THR A 3 -30.918 -11.395 -49.008 1.00 0.00 N ATOM 22 CA THR A 3 -30.281 -12.570 -49.592 1.00 0.00 C ATOM 23 C THR A 3 -28.850 -12.712 -49.085 1.00 0.00 C ATOM 24 O THR A 3 -28.094 -11.741 -49.052 1.00 0.00 O ATOM 25 CB THR A 3 -30.277 -12.458 -51.118 1.00 0.00 C ATOM 26 OG1 THR A 3 -31.553 -12.825 -51.622 1.00 0.00 O ATOM 27 CG2 THR A 3 -29.210 -13.389 -51.697 1.00 0.00 C ATOM 0 H THR A 3 -30.822 -10.541 -49.558 1.00 0.00 H new ATOM 0 HA THR A 3 -30.848 -13.453 -49.295 1.00 0.00 H new ATOM 0 HB THR A 3 -30.054 -11.431 -51.406 1.00 0.00 H new ATOM 0 HG1 THR A 3 -31.552 -12.752 -52.599 1.00 0.00 H new ATOM 0 HG21 THR A 3 -29.208 -13.309 -52.784 1.00 0.00 H new ATOM 0 HG22 THR A 3 -28.231 -13.106 -51.310 1.00 0.00 H new ATOM 0 HG23 THR A 3 -29.430 -14.417 -51.410 1.00 0.00 H new ATOM 35 N THR A 4 -28.485 -13.928 -48.691 1.00 0.00 N ATOM 36 CA THR A 4 -27.141 -14.184 -48.185 1.00 0.00 C ATOM 37 C THR A 4 -26.728 -15.625 -48.467 1.00 0.00 C ATOM 38 O THR A 4 -25.732 -16.112 -47.932 1.00 0.00 O ATOM 39 CB THR A 4 -27.093 -13.923 -46.677 1.00 0.00 C ATOM 40 OG1 THR A 4 -25.765 -13.586 -46.299 1.00 0.00 O ATOM 41 CG2 THR A 4 -27.537 -15.179 -45.926 1.00 0.00 C ATOM 0 H THR A 4 -29.095 -14.745 -48.712 1.00 0.00 H new ATOM 0 HA THR A 4 -26.448 -13.513 -48.692 1.00 0.00 H new ATOM 0 HB THR A 4 -27.762 -13.099 -46.428 1.00 0.00 H new ATOM 0 HG1 THR A 4 -25.144 -14.255 -46.656 1.00 0.00 H new ATOM 0 HG21 THR A 4 -27.503 -14.992 -44.853 1.00 0.00 H new ATOM 0 HG22 THR A 4 -28.555 -15.436 -46.217 1.00 0.00 H new ATOM 0 HG23 THR A 4 -26.870 -16.005 -46.172 1.00 0.00 H new ATOM 49 N THR A 5 -27.499 -16.301 -49.312 1.00 0.00 N ATOM 50 CA THR A 5 -27.205 -17.688 -49.655 1.00 0.00 C ATOM 51 C THR A 5 -27.709 -18.011 -51.058 1.00 0.00 C ATOM 52 O THR A 5 -28.582 -17.326 -51.590 1.00 0.00 O ATOM 53 CB THR A 5 -27.867 -18.628 -48.644 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.095 -18.062 -48.240 1.00 0.00 O ATOM 55 CG2 THR A 5 -26.968 -18.786 -47.417 1.00 0.00 C ATOM 0 H THR A 5 -28.325 -15.915 -49.769 1.00 0.00 H new ATOM 0 HA THR A 5 -26.124 -17.828 -49.628 1.00 0.00 H new ATOM 0 HB THR A 5 -28.028 -19.604 -49.102 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.444 -19.456 -46.701 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.008 -19.203 -47.721 1.00 0.00 H new ATOM 0 HG23 THR A 5 -26.811 -17.812 -46.953 1.00 0.00 H new ATOM 62 N PRO A 6 -27.173 -19.040 -51.658 1.00 0.00 N ATOM 63 CA PRO A 6 -27.562 -19.473 -53.026 1.00 0.00 C ATOM 64 C PRO A 6 -29.077 -19.475 -53.216 1.00 0.00 C ATOM 65 O PRO A 6 -29.749 -20.460 -52.914 1.00 0.00 O ATOM 66 CB PRO A 6 -26.996 -20.896 -53.153 1.00 0.00 C ATOM 67 CG PRO A 6 -26.313 -21.214 -51.856 1.00 0.00 C ATOM 68 CD PRO A 6 -26.135 -19.902 -51.096 1.00 0.00 C ATOM 0 HA PRO A 6 -27.176 -18.795 -53.787 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.793 -21.611 -53.355 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.294 -20.959 -53.984 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.907 -21.917 -51.272 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.347 -21.686 -52.037 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.265 -20.039 -50.022 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.140 -19.483 -51.246 1.00 0.00 H new ATOM 76 N LEU A 7 -29.606 -18.363 -53.720 1.00 0.00 N ATOM 77 CA LEU A 7 -31.042 -18.247 -53.944 1.00 0.00 C ATOM 78 C LEU A 7 -31.468 -19.093 -55.139 1.00 0.00 C ATOM 79 O LEU A 7 -30.685 -19.887 -55.660 1.00 0.00 O ATOM 80 CB LEU A 7 -31.414 -16.784 -54.195 1.00 0.00 C ATOM 81 CG LEU A 7 -30.693 -16.281 -55.446 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.718 -15.991 -56.544 1.00 0.00 C ATOM 83 CD2 LEU A 7 -29.931 -14.996 -55.110 1.00 0.00 C ATOM 0 H LEU A 7 -29.067 -17.537 -53.979 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.560 -18.607 -53.055 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.492 -16.689 -54.321 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.138 -16.175 -53.334 1.00 0.00 H new ATOM 0 HG LEU A 7 -29.993 -17.041 -55.794 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.204 -15.632 -57.436 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -32.264 -16.904 -56.782 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -32.417 -15.230 -56.197 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -29.416 -14.635 -56.000 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -30.633 -14.237 -54.764 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -29.201 -15.200 -54.326 1.00 0.00 H new ATOM 95 N LYS A 8 -32.715 -18.919 -55.566 1.00 0.00 N ATOM 96 CA LYS A 8 -33.235 -19.673 -56.701 1.00 0.00 C ATOM 97 C LYS A 8 -34.472 -18.992 -57.276 1.00 0.00 C ATOM 98 O LYS A 8 -34.562 -18.784 -58.486 1.00 0.00 O ATOM 99 CB LYS A 8 -33.591 -21.096 -56.264 1.00 0.00 C ATOM 100 CG LYS A 8 -33.926 -21.940 -57.495 1.00 0.00 C ATOM 101 CD LYS A 8 -32.858 -23.019 -57.681 1.00 0.00 C ATOM 102 CE LYS A 8 -32.938 -24.022 -56.529 1.00 0.00 C ATOM 103 NZ LYS A 8 -31.608 -24.121 -55.864 1.00 0.00 N ATOM 0 H LYS A 8 -33.379 -18.268 -55.147 1.00 0.00 H new ATOM 0 HA LYS A 8 -32.464 -19.711 -57.471 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -32.757 -21.540 -55.721 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -34.441 -21.076 -55.581 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -34.907 -22.401 -57.377 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -33.976 -21.307 -58.381 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -33.004 -23.530 -58.633 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -31.868 -22.564 -57.713 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -33.694 -23.706 -55.810 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -33.243 -24.999 -56.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -31.662 -24.803 -55.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -30.898 -24.441 -56.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -31.335 -23.188 -55.493 1.00 0.00 H new HETATM 117 N NH2 A 9 -35.438 -18.630 -56.476 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -30.176 -20.116 -48.000 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.141 -18.890 -48.695 1.00 10.00 C HETATM 123 C2 A2G A 10 -31.466 -18.164 -48.451 1.00 10.00 C HETATM 124 N2 A2G A 10 -31.496 -16.911 -49.195 1.00 10.00 N HETATM 125 C3 A2G A 10 -31.621 -17.892 -46.953 1.00 10.00 C HETATM 126 O3 A2G A 10 -32.923 -17.389 -46.696 1.00 10.00 O HETATM 127 C4 A2G A 10 -31.412 -19.193 -46.175 1.00 10.00 C HETATM 128 O4 A2G A 10 -32.495 -20.076 -46.431 1.00 10.00 O HETATM 129 C5 A2G A 10 -30.104 -19.849 -46.617 1.00 10.00 C HETATM 130 C6 A2G A 10 -29.911 -21.171 -45.871 1.00 10.00 C HETATM 131 O6 A2G A 10 -29.295 -20.920 -44.616 1.00 10.00 O HETATM 132 C7 A2G A 10 -32.481 -16.639 -50.044 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.416 -17.412 -50.255 1.00 10.00 O HETATM 134 C8 A2G A 10 -32.379 -15.314 -50.793 1.00 10.00 C HETATM 0 HO4 A2G A 10 -32.328 -20.566 -47.263 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -33.500 -18.118 -46.385 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -30.748 -16.231 -49.061 1.00 10.00 H new HETATM 0 H8B A2G A 10 -32.364 -14.492 -50.078 1.00 10.00 H new HETATM 0 H8A A2G A 10 -31.462 -15.299 -51.382 1.00 10.00 H new HETATM 0 H8 A2G A 10 -33.238 -15.203 -51.455 1.00 10.00 H new HETATM 0 H6 A2G A 10 -29.294 -21.848 -46.462 1.00 10.00 H new HETATM 0 H5 A2G A 10 -29.270 -19.182 -46.399 1.00 10.00 H new HETATM 0 H4 A2G A 10 -31.365 -18.974 -45.108 1.00 10.00 H new HETATM 0 H3 A2G A 10 -30.880 -17.158 -46.637 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.291 -18.788 -48.794 1.00 10.00 H new HETATM 0 H15 A2G A 10 -29.173 -21.766 -44.137 1.00 10.00 H new HETATM 0 H14 A2G A 10 -30.873 -21.662 -45.724 1.00 10.00 H new