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= -0.0586 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0653 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 98:sc= 0.101 USER MOD Single : A 10 A2G O4 : rot 83:sc= 0.105 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0527 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -32.011 -8.658 -45.799 1.00 0.00 C HETATM 2 O ACE A 1 -30.993 -8.883 -45.145 1.00 0.00 O HETATM 3 CH3 ACE A 1 -32.640 -7.268 -45.814 1.00 0.00 C HETATM 0 H1 ACE A 1 -32.659 -6.888 -46.835 1.00 0.00 H new HETATM 0 H2 ACE A 1 -33.658 -7.325 -45.430 1.00 0.00 H new HETATM 0 H3 ACE A 1 -32.053 -6.596 -45.188 1.00 0.00 H new ATOM 7 N PRO A 2 -32.600 -9.582 -46.506 1.00 0.00 N ATOM 8 CA PRO A 2 -32.101 -10.982 -46.587 1.00 0.00 C ATOM 9 C PRO A 2 -30.872 -11.099 -47.484 1.00 0.00 C ATOM 10 O PRO A 2 -30.734 -10.364 -48.463 1.00 0.00 O ATOM 11 CB PRO A 2 -33.280 -11.777 -47.171 1.00 0.00 C ATOM 12 CG PRO A 2 -34.399 -10.802 -47.394 1.00 0.00 C ATOM 13 CD PRO A 2 -33.809 -9.397 -47.306 1.00 0.00 C ATOM 0 HA PRO A 2 -31.784 -11.352 -45.612 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -32.995 -12.258 -48.107 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -33.588 -12.568 -46.487 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -34.860 -10.964 -48.368 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -35.180 -10.937 -46.646 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -33.579 -8.996 -48.293 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -34.501 -8.701 -46.832 1.00 0.00 H new ATOM 21 N THR A 3 -29.982 -12.026 -47.144 1.00 0.00 N ATOM 22 CA THR A 3 -28.769 -12.230 -47.926 1.00 0.00 C ATOM 23 C THR A 3 -29.017 -13.233 -49.048 1.00 0.00 C ATOM 24 O THR A 3 -29.932 -14.053 -48.970 1.00 0.00 O ATOM 25 CB THR A 3 -27.644 -12.740 -47.022 1.00 0.00 C ATOM 26 OG1 THR A 3 -26.504 -13.042 -47.813 1.00 0.00 O ATOM 27 CG2 THR A 3 -28.107 -13.999 -46.288 1.00 0.00 C ATOM 0 H THR A 3 -30.077 -12.644 -46.338 1.00 0.00 H new ATOM 0 HA THR A 3 -28.478 -11.276 -48.365 1.00 0.00 H new ATOM 0 HB THR A 3 -27.387 -11.972 -46.292 1.00 0.00 H new ATOM 0 HG1 THR A 3 -25.782 -13.367 -47.236 1.00 0.00 H new ATOM 0 HG21 THR A 3 -27.305 -14.361 -45.645 1.00 0.00 H new ATOM 0 HG22 THR A 3 -28.982 -13.765 -45.681 1.00 0.00 H new ATOM 0 HG23 THR A 3 -28.365 -14.770 -47.014 1.00 0.00 H new ATOM 35 N THR A 4 -28.195 -13.163 -50.090 1.00 0.00 N ATOM 36 CA THR A 4 -28.335 -14.071 -51.223 1.00 0.00 C ATOM 37 C THR A 4 -27.491 -15.323 -51.013 1.00 0.00 C ATOM 38 O THR A 4 -26.322 -15.240 -50.639 1.00 0.00 O ATOM 39 CB THR A 4 -27.898 -13.369 -52.511 1.00 0.00 C ATOM 40 OG1 THR A 4 -26.874 -12.431 -52.214 1.00 0.00 O ATOM 41 CG2 THR A 4 -29.094 -12.643 -53.130 1.00 0.00 C ATOM 0 H THR A 4 -27.431 -12.493 -50.174 1.00 0.00 H new ATOM 0 HA THR A 4 -29.382 -14.362 -51.305 1.00 0.00 H new ATOM 0 HB THR A 4 -27.520 -14.108 -53.217 1.00 0.00 H new ATOM 0 HG1 THR A 4 -26.592 -11.982 -53.038 1.00 0.00 H new ATOM 0 HG21 THR A 4 -28.782 -12.143 -54.047 1.00 0.00 H new ATOM 0 HG22 THR A 4 -29.879 -13.364 -53.359 1.00 0.00 H new ATOM 0 HG23 THR A 4 -29.475 -11.903 -52.426 1.00 0.00 H new ATOM 49 N THR A 5 -28.092 -16.483 -51.257 1.00 0.00 N ATOM 50 CA THR A 5 -27.389 -17.748 -51.082 1.00 0.00 C ATOM 51 C THR A 5 -27.928 -18.799 -52.047 1.00 0.00 C ATOM 52 O THR A 5 -29.046 -18.683 -52.548 1.00 0.00 O ATOM 53 CB THR A 5 -27.553 -18.243 -49.642 1.00 0.00 C ATOM 54 OG1 THR A 5 -28.776 -17.755 -49.135 1.00 0.00 O ATOM 55 CG2 THR A 5 -26.411 -17.707 -48.777 1.00 0.00 C ATOM 0 H THR A 5 -29.057 -16.573 -51.574 1.00 0.00 H new ATOM 0 HA THR A 5 -26.332 -17.586 -51.292 1.00 0.00 H new ATOM 0 HB THR A 5 -27.539 -19.333 -49.626 1.00 0.00 H new ATOM 0 HG21 THR A 5 -26.532 -18.062 -47.754 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.458 -18.059 -49.173 1.00 0.00 H new ATOM 0 HG23 THR A 5 -26.427 -16.617 -48.787 1.00 0.00 H new ATOM 62 N PRO A 6 -27.152 -19.814 -52.311 1.00 0.00 N ATOM 63 CA PRO A 6 -27.537 -20.908 -53.243 1.00 0.00 C ATOM 64 C PRO A 6 -28.970 -21.379 -53.011 1.00 0.00 C ATOM 65 O PRO A 6 -29.201 -22.424 -52.403 1.00 0.00 O ATOM 66 CB PRO A 6 -26.538 -22.038 -52.943 1.00 0.00 C ATOM 67 CG PRO A 6 -25.631 -21.544 -51.854 1.00 0.00 C ATOM 68 CD PRO A 6 -25.821 -20.032 -51.748 1.00 0.00 C ATOM 0 HA PRO A 6 -27.504 -20.579 -54.282 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.061 -22.942 -52.629 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.966 -22.294 -53.835 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.870 -22.028 -50.907 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.593 -21.785 -52.081 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.762 -19.692 -50.714 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.056 -19.491 -52.306 1.00 0.00 H new ATOM 76 N LEU A 7 -29.930 -20.599 -53.501 1.00 0.00 N ATOM 77 CA LEU A 7 -31.337 -20.949 -53.348 1.00 0.00 C ATOM 78 C LEU A 7 -32.208 -20.072 -54.243 1.00 0.00 C ATOM 79 O LEU A 7 -33.425 -20.006 -54.069 1.00 0.00 O ATOM 80 CB LEU A 7 -31.763 -20.773 -51.889 1.00 0.00 C ATOM 81 CG LEU A 7 -32.939 -21.702 -51.585 1.00 0.00 C ATOM 82 CD1 LEU A 7 -32.442 -23.146 -51.503 1.00 0.00 C ATOM 83 CD2 LEU A 7 -33.568 -21.305 -50.248 1.00 0.00 C ATOM 0 H LEU A 7 -29.760 -19.728 -54.003 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.467 -21.991 -53.642 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.928 -20.997 -51.226 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.047 -19.737 -51.705 1.00 0.00 H new ATOM 0 HG LEU A 7 -33.682 -21.618 -52.378 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -33.281 -23.808 -51.286 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -31.992 -23.430 -52.454 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -31.699 -23.231 -50.710 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -34.407 -21.966 -50.030 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.824 -21.390 -49.456 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.923 -20.276 -50.304 1.00 0.00 H new ATOM 95 N LYS A 8 -31.576 -19.401 -55.200 1.00 0.00 N ATOM 96 CA LYS A 8 -32.303 -18.531 -56.117 1.00 0.00 C ATOM 97 C LYS A 8 -32.996 -19.355 -57.199 1.00 0.00 C ATOM 98 O LYS A 8 -32.335 -20.065 -57.957 1.00 0.00 O ATOM 99 CB LYS A 8 -31.341 -17.536 -56.767 1.00 0.00 C ATOM 100 CG LYS A 8 -30.944 -16.468 -55.747 1.00 0.00 C ATOM 101 CD LYS A 8 -31.658 -15.156 -56.077 1.00 0.00 C ATOM 102 CE LYS A 8 -33.160 -15.320 -55.845 1.00 0.00 C ATOM 103 NZ LYS A 8 -33.820 -13.984 -55.894 1.00 0.00 N ATOM 0 H LYS A 8 -30.570 -19.442 -55.360 1.00 0.00 H new ATOM 0 HA LYS A 8 -33.058 -17.986 -55.551 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -30.454 -18.056 -57.129 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -31.813 -17.070 -57.632 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -31.208 -16.795 -54.741 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -29.864 -16.320 -55.761 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -31.269 -14.351 -55.453 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -31.468 -14.877 -57.113 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -33.586 -15.976 -56.604 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -33.340 -15.791 -54.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -34.842 -14.096 -55.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -33.420 -13.372 -55.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -33.659 -13.551 -56.826 1.00 0.00 H new HETATM 117 N NH2 A 9 -34.294 -19.302 -57.316 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -29.559 -19.792 -48.297 1.00 10.00 O HETATM 122 C1 A2G A 10 -29.751 -18.769 -49.249 1.00 10.00 C HETATM 123 C2 A2G A 10 -31.129 -18.144 -49.012 1.00 10.00 C HETATM 124 N2 A2G A 10 -31.384 -17.105 -50.002 1.00 10.00 N HETATM 125 C3 A2G A 10 -31.181 -17.550 -47.602 1.00 10.00 C HETATM 126 O3 A2G A 10 -32.514 -17.157 -47.305 1.00 10.00 O HETATM 127 C4 A2G A 10 -30.724 -18.598 -46.583 1.00 10.00 C HETATM 128 O4 A2G A 10 -31.699 -19.626 -46.492 1.00 10.00 O HETATM 129 C5 A2G A 10 -29.389 -19.202 -47.028 1.00 10.00 C HETATM 130 C6 A2G A 10 -28.959 -20.286 -46.038 1.00 10.00 C HETATM 131 O6 A2G A 10 -29.070 -19.787 -44.713 1.00 10.00 O HETATM 132 C7 A2G A 10 -32.437 -17.171 -50.810 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.250 -18.095 -50.778 1.00 10.00 O HETATM 134 C8 A2G A 10 -32.602 -16.020 -51.797 1.00 10.00 C HETATM 0 HO4 A2G A 10 -31.562 -20.272 -47.216 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -32.953 -17.860 -46.782 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -30.744 -16.314 -50.076 1.00 10.00 H new HETATM 0 H8B A2G A 10 -32.702 -15.083 -51.250 1.00 10.00 H new HETATM 0 H8A A2G A 10 -31.728 -15.969 -52.446 1.00 10.00 H new HETATM 0 H8 A2G A 10 -33.494 -16.184 -52.401 1.00 10.00 H new HETATM 0 H6 A2G A 10 -27.932 -20.590 -46.239 1.00 10.00 H new HETATM 0 H5 A2G A 10 -28.630 -18.420 -47.068 1.00 10.00 H new HETATM 0 H4 A2G A 10 -30.600 -18.124 -45.609 1.00 10.00 H new HETATM 0 H3 A2G A 10 -30.522 -16.684 -47.551 1.00 10.00 H new HETATM 0 H2 A2G A 10 -31.896 -18.913 -49.109 1.00 10.00 H new HETATM 0 H15 A2G A 10 -28.796 -20.481 -44.078 1.00 10.00 H new HETATM 0 H14 A2G A 10 -29.583 -21.172 -46.158 1.00 10.00 H new