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 USER MOD Single : A 4 THR OG1 : rot -85:sc= 1.04 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 93:sc= 0.0945 USER MOD Single : A 10 A2G O4 : rot 97:sc= -0.0506 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -29.236 -8.201 -48.116 1.00 0.00 C HETATM 2 O ACE A 1 -29.537 -9.354 -48.423 1.00 0.00 O HETATM 3 CH3 ACE A 1 -30.223 -7.055 -48.314 1.00 0.00 C HETATM 0 H1 ACE A 1 -30.434 -6.586 -47.353 1.00 0.00 H new HETATM 0 H2 ACE A 1 -29.793 -6.317 -48.991 1.00 0.00 H new HETATM 0 H3 ACE A 1 -31.149 -7.442 -48.740 1.00 0.00 H new ATOM 7 N PRO A 2 -28.071 -7.899 -47.611 1.00 0.00 N ATOM 8 CA PRO A 2 -27.008 -8.910 -47.363 1.00 0.00 C ATOM 9 C PRO A 2 -27.563 -10.172 -46.709 1.00 0.00 C ATOM 10 O PRO A 2 -26.895 -11.207 -46.669 1.00 0.00 O ATOM 11 CB PRO A 2 -26.015 -8.202 -46.428 1.00 0.00 C ATOM 12 CG PRO A 2 -26.553 -6.823 -46.180 1.00 0.00 C ATOM 13 CD PRO A 2 -27.638 -6.558 -47.221 1.00 0.00 C ATOM 0 HA PRO A 2 -26.547 -9.244 -48.292 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -25.910 -8.749 -45.491 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -25.025 -8.154 -46.882 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -26.962 -6.747 -45.172 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -25.758 -6.082 -46.258 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -28.460 -5.976 -46.805 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -27.250 -5.998 -48.072 1.00 0.00 H new ATOM 21 N THR A 3 -28.785 -10.080 -46.196 1.00 0.00 N ATOM 22 CA THR A 3 -29.419 -11.221 -45.545 1.00 0.00 C ATOM 23 C THR A 3 -30.178 -12.065 -46.564 1.00 0.00 C ATOM 24 O THR A 3 -31.399 -12.199 -46.487 1.00 0.00 O ATOM 25 CB THR A 3 -30.384 -10.735 -44.462 1.00 0.00 C ATOM 26 OG1 THR A 3 -29.718 -9.803 -43.621 1.00 0.00 O ATOM 27 CG2 THR A 3 -30.861 -11.926 -43.629 1.00 0.00 C ATOM 0 H THR A 3 -29.353 -9.233 -46.218 1.00 0.00 H new ATOM 0 HA THR A 3 -28.641 -11.834 -45.089 1.00 0.00 H new ATOM 0 HB THR A 3 -31.243 -10.254 -44.929 1.00 0.00 H new ATOM 0 HG1 THR A 3 -30.335 -9.489 -42.927 1.00 0.00 H new ATOM 0 HG21 THR A 3 -31.548 -11.579 -42.858 1.00 0.00 H new ATOM 0 HG22 THR A 3 -31.371 -12.641 -44.275 1.00 0.00 H new ATOM 0 HG23 THR A 3 -30.004 -12.409 -43.160 1.00 0.00 H new ATOM 35 N THR A 4 -29.446 -12.633 -47.518 1.00 0.00 N ATOM 36 CA THR A 4 -30.061 -13.462 -48.547 1.00 0.00 C ATOM 37 C THR A 4 -29.077 -14.513 -49.047 1.00 0.00 C ATOM 38 O THR A 4 -27.966 -14.189 -49.467 1.00 0.00 O ATOM 39 CB THR A 4 -30.516 -12.588 -49.718 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.756 -11.387 -49.735 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.000 -12.252 -49.562 1.00 0.00 C ATOM 0 H THR A 4 -28.434 -12.535 -47.599 1.00 0.00 H new ATOM 0 HA THR A 4 -30.924 -13.967 -48.113 1.00 0.00 H new ATOM 0 HB THR A 4 -30.365 -13.128 -50.653 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.167 -10.731 -49.134 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.322 -11.630 -50.397 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.582 -13.173 -49.551 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.155 -11.713 -48.627 1.00 0.00 H new ATOM 49 N THR A 5 -29.491 -15.775 -48.998 1.00 0.00 N ATOM 50 CA THR A 5 -28.635 -16.869 -49.445 1.00 0.00 C ATOM 51 C THR A 5 -28.879 -17.172 -50.919 1.00 0.00 C ATOM 52 O THR A 5 -29.957 -16.905 -51.451 1.00 0.00 O ATOM 53 CB THR A 5 -28.910 -18.123 -48.612 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.302 -18.352 -48.590 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.424 -17.909 -47.177 1.00 0.00 C ATOM 0 H THR A 5 -30.407 -16.065 -48.656 1.00 0.00 H new ATOM 0 HA THR A 5 -27.596 -16.568 -49.315 1.00 0.00 H new ATOM 0 HB THR A 5 -28.388 -18.974 -49.049 1.00 0.00 H new ATOM 0 HG21 THR A 5 -28.622 -18.805 -46.588 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.353 -17.708 -47.182 1.00 0.00 H new ATOM 0 HG23 THR A 5 -28.950 -17.062 -46.737 1.00 0.00 H new ATOM 62 N PRO A 6 -27.897 -17.722 -51.582 1.00 0.00 N ATOM 63 CA PRO A 6 -27.985 -18.065 -53.026 1.00 0.00 C ATOM 64 C PRO A 6 -29.308 -18.743 -53.374 1.00 0.00 C ATOM 65 O PRO A 6 -29.555 -19.882 -52.978 1.00 0.00 O ATOM 66 CB PRO A 6 -26.804 -19.019 -53.267 1.00 0.00 C ATOM 67 CG PRO A 6 -26.097 -19.183 -51.953 1.00 0.00 C ATOM 68 CD PRO A 6 -26.594 -18.077 -51.023 1.00 0.00 C ATOM 0 HA PRO A 6 -27.943 -17.174 -53.653 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.155 -19.982 -53.639 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.129 -18.614 -54.020 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.304 -20.164 -51.526 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.017 -19.115 -52.087 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.680 -18.426 -49.994 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.915 -17.224 -51.014 1.00 0.00 H new ATOM 76 N LEU A 7 -30.154 -18.033 -54.114 1.00 0.00 N ATOM 77 CA LEU A 7 -31.449 -18.575 -54.505 1.00 0.00 C ATOM 78 C LEU A 7 -31.280 -19.655 -55.570 1.00 0.00 C ATOM 79 O LEU A 7 -30.178 -19.877 -56.071 1.00 0.00 O ATOM 80 CB LEU A 7 -32.341 -17.457 -55.048 1.00 0.00 C ATOM 81 CG LEU A 7 -31.754 -16.925 -56.357 1.00 0.00 C ATOM 82 CD1 LEU A 7 -32.581 -17.441 -57.535 1.00 0.00 C ATOM 83 CD2 LEU A 7 -31.787 -15.395 -56.343 1.00 0.00 C ATOM 0 H LEU A 7 -29.968 -17.089 -54.452 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.916 -19.018 -53.625 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -33.351 -17.832 -55.216 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.418 -16.651 -54.318 1.00 0.00 H new ATOM 0 HG LEU A 7 -30.724 -17.267 -56.460 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -32.162 -17.062 -58.467 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -32.560 -18.531 -57.545 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -33.611 -17.099 -57.434 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -31.369 -15.014 -57.275 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.817 -15.054 -56.241 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -31.198 -15.026 -55.503 1.00 0.00 H new ATOM 95 N LYS A 8 -32.379 -20.322 -55.909 1.00 0.00 N ATOM 96 CA LYS A 8 -32.339 -21.377 -56.915 1.00 0.00 C ATOM 97 C LYS A 8 -33.738 -21.658 -57.453 1.00 0.00 C ATOM 98 O LYS A 8 -33.919 -21.826 -58.659 1.00 0.00 O ATOM 99 CB LYS A 8 -31.756 -22.655 -56.310 1.00 0.00 C ATOM 100 CG LYS A 8 -31.172 -23.528 -57.423 1.00 0.00 C ATOM 101 CD LYS A 8 -30.681 -24.850 -56.831 1.00 0.00 C ATOM 102 CE LYS A 8 -31.801 -25.889 -56.898 1.00 0.00 C ATOM 103 NZ LYS A 8 -31.361 -27.139 -56.218 1.00 0.00 N ATOM 0 H LYS A 8 -33.300 -20.153 -55.506 1.00 0.00 H new ATOM 0 HA LYS A 8 -31.706 -21.044 -57.738 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -30.981 -22.406 -55.585 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -32.531 -23.202 -55.773 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -31.928 -23.717 -58.185 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -30.348 -23.009 -57.913 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -29.809 -25.205 -57.380 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -30.368 -24.703 -55.797 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -32.701 -25.500 -56.421 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -32.056 -26.098 -57.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -32.123 -27.846 -56.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -30.514 -27.512 -56.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -31.139 -26.933 -55.223 1.00 0.00 H new HETATM 117 N NH2 A 9 -34.745 -21.719 -56.624 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -30.016 -20.632 -49.019 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.599 -19.425 -49.458 1.00 10.00 C HETATM 123 C2 A2G A 10 -32.118 -19.611 -49.497 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.759 -18.394 -49.982 1.00 10.00 N HETATM 125 C3 A2G A 10 -32.627 -19.949 -48.093 1.00 10.00 C HETATM 126 O3 A2G A 10 -33.994 -20.325 -48.165 1.00 10.00 O HETATM 127 C4 A2G A 10 -31.811 -21.109 -47.515 1.00 10.00 C HETATM 128 O4 A2G A 10 -32.121 -22.301 -48.220 1.00 10.00 O HETATM 129 C5 A2G A 10 -30.317 -20.808 -47.654 1.00 10.00 C HETATM 130 C6 A2G A 10 -29.502 -21.988 -47.122 1.00 10.00 C HETATM 131 O6 A2G A 10 -29.368 -21.874 -45.713 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.570 -18.417 -51.034 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.829 -19.446 -51.658 1.00 10.00 O HETATM 134 C8 A2G A 10 -34.144 -17.073 -51.471 1.00 10.00 C HETATM 0 HO4 A2G A 10 -31.446 -22.456 -48.914 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -34.061 -21.298 -48.261 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.582 -17.510 -49.505 1.00 10.00 H new HETATM 0 H8B A2G A 10 -34.723 -16.642 -50.654 1.00 10.00 H new HETATM 0 H8A A2G A 10 -33.330 -16.398 -51.734 1.00 10.00 H new HETATM 0 H8 A2G A 10 -34.790 -17.217 -52.337 1.00 10.00 H new HETATM 0 H6 A2G A 10 -28.518 -22.005 -47.591 1.00 10.00 H new HETATM 0 H5 A2G A 10 -30.072 -19.909 -47.089 1.00 10.00 H new HETATM 0 H4 A2G A 10 -32.057 -21.234 -46.460 1.00 10.00 H new HETATM 0 H3 A2G A 10 -32.521 -19.076 -47.450 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.363 -20.428 -50.175 1.00 10.00 H new HETATM 0 H15 A2G A 10 -28.847 -22.631 -45.372 1.00 10.00 H new HETATM 0 H14 A2G A 10 -29.993 -22.927 -47.376 1.00 10.00 H new