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 -53:sc= 0.334 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0807 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 95:sc= 0.104 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.109 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0325 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -27.259 -11.013 -48.878 1.00 0.00 C HETATM 2 O ACE A 1 -27.634 -12.075 -48.381 1.00 0.00 O HETATM 3 CH3 ACE A 1 -27.374 -10.768 -50.379 1.00 0.00 C HETATM 0 H1 ACE A 1 -28.009 -9.900 -50.558 1.00 0.00 H new HETATM 0 H2 ACE A 1 -26.383 -10.585 -50.795 1.00 0.00 H new HETATM 0 H3 ACE A 1 -27.812 -11.643 -50.858 1.00 0.00 H new ATOM 7 N PRO A 2 -26.750 -10.052 -48.157 1.00 0.00 N ATOM 8 CA PRO A 2 -26.576 -10.149 -46.683 1.00 0.00 C ATOM 9 C PRO A 2 -27.809 -10.732 -45.999 1.00 0.00 C ATOM 10 O PRO A 2 -27.715 -11.708 -45.255 1.00 0.00 O ATOM 11 CB PRO A 2 -26.334 -8.700 -46.229 1.00 0.00 C ATOM 12 CG PRO A 2 -26.385 -7.841 -47.458 1.00 0.00 C ATOM 13 CD PRO A 2 -26.284 -8.765 -48.670 1.00 0.00 C ATOM 0 HA PRO A 2 -25.756 -10.817 -46.419 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -27.092 -8.390 -45.510 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -25.368 -8.607 -45.734 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -27.313 -7.270 -47.488 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -25.567 -7.121 -47.456 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -26.903 -8.414 -49.495 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -25.262 -8.828 -49.043 1.00 0.00 H new ATOM 21 N THR A 3 -28.964 -10.127 -46.255 1.00 0.00 N ATOM 22 CA THR A 3 -30.209 -10.594 -45.658 1.00 0.00 C ATOM 23 C THR A 3 -30.857 -11.660 -46.536 1.00 0.00 C ATOM 24 O THR A 3 -32.071 -11.864 -46.489 1.00 0.00 O ATOM 25 CB THR A 3 -31.176 -9.421 -45.478 1.00 0.00 C ATOM 26 OG1 THR A 3 -32.220 -9.802 -44.594 1.00 0.00 O ATOM 27 CG2 THR A 3 -31.768 -9.033 -46.833 1.00 0.00 C ATOM 0 H THR A 3 -29.064 -9.318 -46.868 1.00 0.00 H new ATOM 0 HA THR A 3 -29.982 -11.029 -44.685 1.00 0.00 H new ATOM 0 HB THR A 3 -30.640 -8.568 -45.061 1.00 0.00 H new ATOM 0 HG1 THR A 3 -32.627 -10.636 -44.909 1.00 0.00 H new ATOM 0 HG21 THR A 3 -32.456 -8.198 -46.704 1.00 0.00 H new ATOM 0 HG22 THR A 3 -30.966 -8.740 -47.510 1.00 0.00 H new ATOM 0 HG23 THR A 3 -32.305 -9.884 -47.253 1.00 0.00 H new ATOM 35 N THR A 4 -30.040 -12.336 -47.337 1.00 0.00 N ATOM 36 CA THR A 4 -30.546 -13.379 -48.222 1.00 0.00 C ATOM 37 C THR A 4 -29.477 -14.440 -48.465 1.00 0.00 C ATOM 38 O THR A 4 -28.404 -14.403 -47.863 1.00 0.00 O ATOM 39 CB THR A 4 -30.974 -12.768 -49.559 1.00 0.00 C ATOM 40 OG1 THR A 4 -30.945 -11.351 -49.460 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.390 -13.230 -49.903 1.00 0.00 C ATOM 0 H THR A 4 -29.033 -12.182 -47.392 1.00 0.00 H new ATOM 0 HA THR A 4 -31.407 -13.848 -47.745 1.00 0.00 H new ATOM 0 HB THR A 4 -30.290 -13.091 -50.343 1.00 0.00 H new ATOM 0 HG1 THR A 4 -31.217 -10.958 -50.315 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.694 -12.794 -50.855 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.410 -14.317 -49.979 1.00 0.00 H new ATOM 0 HG23 THR A 4 -33.078 -12.908 -49.121 1.00 0.00 H new ATOM 49 N THR A 5 -29.778 -15.385 -49.350 1.00 0.00 N ATOM 50 CA THR A 5 -28.835 -16.453 -49.664 1.00 0.00 C ATOM 51 C THR A 5 -28.987 -16.893 -51.116 1.00 0.00 C ATOM 52 O THR A 5 -30.044 -16.716 -51.723 1.00 0.00 O ATOM 53 CB THR A 5 -29.074 -17.648 -48.739 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.456 -17.932 -48.717 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.619 -17.305 -47.319 1.00 0.00 C ATOM 0 H THR A 5 -30.661 -15.434 -49.859 1.00 0.00 H new ATOM 0 HA THR A 5 -27.824 -16.075 -49.516 1.00 0.00 H new ATOM 0 HB THR A 5 -28.511 -18.508 -49.102 1.00 0.00 H new ATOM 0 HG21 THR A 5 -28.792 -18.160 -46.665 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.556 -17.062 -47.326 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.184 -16.448 -46.953 1.00 0.00 H new ATOM 62 N PRO A 6 -27.952 -17.458 -51.675 1.00 0.00 N ATOM 63 CA PRO A 6 -27.951 -17.934 -53.084 1.00 0.00 C ATOM 64 C PRO A 6 -29.227 -18.697 -53.431 1.00 0.00 C ATOM 65 O PRO A 6 -29.434 -19.821 -52.973 1.00 0.00 O ATOM 66 CB PRO A 6 -26.724 -18.855 -53.178 1.00 0.00 C ATOM 67 CG PRO A 6 -26.081 -18.868 -51.821 1.00 0.00 C ATOM 68 CD PRO A 6 -26.667 -17.705 -51.024 1.00 0.00 C ATOM 0 HA PRO A 6 -27.910 -17.102 -53.788 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.019 -19.861 -53.475 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.026 -18.492 -53.932 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.272 -19.814 -51.315 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.999 -18.766 -51.908 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.793 -17.962 -49.972 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.022 -16.827 -51.062 1.00 0.00 H new ATOM 76 N LEU A 7 -30.079 -18.077 -54.241 1.00 0.00 N ATOM 77 CA LEU A 7 -31.333 -18.706 -54.639 1.00 0.00 C ATOM 78 C LEU A 7 -31.075 -19.841 -55.623 1.00 0.00 C ATOM 79 O LEU A 7 -29.944 -20.052 -56.061 1.00 0.00 O ATOM 80 CB LEU A 7 -32.255 -17.668 -55.284 1.00 0.00 C ATOM 81 CG LEU A 7 -31.764 -16.263 -54.937 1.00 0.00 C ATOM 82 CD1 LEU A 7 -30.613 -15.879 -55.870 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.912 -15.265 -55.110 1.00 0.00 C ATOM 0 H LEU A 7 -29.926 -17.147 -54.632 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.812 -19.115 -53.749 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.271 -17.802 -56.366 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -33.277 -17.805 -54.931 1.00 0.00 H new ATOM 0 HG LEU A 7 -31.417 -16.245 -53.904 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -30.263 -14.877 -55.622 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -29.795 -16.589 -55.750 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -30.960 -15.897 -56.903 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -32.563 -14.262 -54.863 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -33.258 -15.284 -56.143 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.733 -15.537 -54.447 1.00 0.00 H new ATOM 95 N LYS A 8 -32.131 -20.571 -55.968 1.00 0.00 N ATOM 96 CA LYS A 8 -32.007 -21.684 -56.903 1.00 0.00 C ATOM 97 C LYS A 8 -31.938 -21.173 -58.338 1.00 0.00 C ATOM 98 O LYS A 8 -31.976 -19.965 -58.571 1.00 0.00 O ATOM 99 CB LYS A 8 -33.200 -22.629 -56.751 1.00 0.00 C ATOM 100 CG LYS A 8 -33.044 -23.447 -55.467 1.00 0.00 C ATOM 101 CD LYS A 8 -32.298 -24.746 -55.778 1.00 0.00 C ATOM 102 CE LYS A 8 -31.636 -25.272 -54.503 1.00 0.00 C ATOM 103 NZ LYS A 8 -31.283 -26.709 -54.682 1.00 0.00 N ATOM 0 H LYS A 8 -33.076 -20.414 -55.617 1.00 0.00 H new ATOM 0 HA LYS A 8 -31.087 -22.223 -56.678 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -34.128 -22.058 -56.720 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -33.263 -23.294 -57.613 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -32.498 -22.871 -54.720 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -34.023 -23.670 -55.044 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -32.990 -25.489 -56.174 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -31.545 -24.570 -56.546 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -30.741 -24.692 -54.280 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -32.311 -25.155 -53.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -30.833 -27.067 -53.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -32.146 -27.257 -54.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -30.624 -26.808 -55.480 1.00 0.00 H new HETATM 117 N NH2 A 9 -31.839 -22.026 -59.321 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -30.073 -20.232 -48.876 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.689 -19.108 -49.462 1.00 10.00 C HETATM 123 C2 A2G A 10 -32.199 -19.358 -49.511 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.871 -18.233 -50.149 1.00 10.00 N HETATM 125 C3 A2G A 10 -32.729 -19.549 -48.089 1.00 10.00 C HETATM 126 O3 A2G A 10 -34.080 -19.983 -48.144 1.00 10.00 O HETATM 127 C4 A2G A 10 -31.887 -20.602 -47.363 1.00 10.00 C HETATM 128 O4 A2G A 10 -32.137 -21.880 -47.931 1.00 10.00 O HETATM 129 C5 A2G A 10 -30.401 -20.264 -47.506 1.00 10.00 C HETATM 130 C6 A2G A 10 -29.559 -21.345 -46.826 1.00 10.00 C HETATM 131 O6 A2G A 10 -29.971 -21.485 -45.473 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.539 -18.388 -51.289 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.631 -19.469 -51.870 1.00 10.00 O HETATM 134 C8 A2G A 10 -34.253 -17.151 -51.823 1.00 10.00 C HETATM 0 HO4 A2G A 10 -31.468 -22.067 -48.622 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -34.112 -20.961 -48.096 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.828 -17.311 -49.714 1.00 10.00 H new HETATM 0 H8B A2G A 10 -34.984 -16.808 -51.090 1.00 10.00 H new HETATM 0 H8A A2G A 10 -33.525 -16.361 -52.006 1.00 10.00 H new HETATM 0 H8 A2G A 10 -34.762 -17.398 -52.755 1.00 10.00 H new HETATM 0 H6 A2G A 10 -28.503 -21.080 -46.870 1.00 10.00 H new HETATM 0 H5 A2G A 10 -30.201 -19.298 -47.042 1.00 10.00 H new HETATM 0 H4 A2G A 10 -32.155 -20.612 -46.306 1.00 10.00 H new HETATM 0 H3 A2G A 10 -32.669 -18.603 -47.551 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.397 -20.258 -50.093 1.00 10.00 H new HETATM 0 H15 A2G A 10 -29.433 -22.179 -45.037 1.00 10.00 H new HETATM 0 H14 A2G A 10 -29.672 -22.293 -47.352 1.00 10.00 H new