USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=6 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 180:sc= 0.415 USER MOD Single : A 8 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.06) USER MOD Single : A 10 A2G O3 : rot 90:sc= 0.0936 USER MOD Single : A 10 A2G O4 : rot 91:sc= 0.102 USER MOD Single : A 10 A2G O6 : rot 180:sc=-0.00532 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -28.180 -10.859 -43.888 1.00 0.00 C HETATM 2 O ACE A 1 -29.069 -10.031 -43.684 1.00 0.00 O HETATM 3 CH3 ACE A 1 -28.139 -12.170 -43.110 1.00 0.00 C HETATM 0 H1 ACE A 1 -28.209 -13.007 -43.804 1.00 0.00 H new HETATM 0 H2 ACE A 1 -27.203 -12.235 -42.556 1.00 0.00 H new HETATM 0 H3 ACE A 1 -28.976 -12.206 -42.413 1.00 0.00 H new ATOM 7 N PRO A 2 -27.237 -10.661 -44.768 1.00 0.00 N ATOM 8 CA PRO A 2 -27.148 -9.432 -45.599 1.00 0.00 C ATOM 9 C PRO A 2 -28.504 -9.028 -46.171 1.00 0.00 C ATOM 10 O PRO A 2 -29.073 -8.007 -45.786 1.00 0.00 O ATOM 11 CB PRO A 2 -26.168 -9.799 -46.725 1.00 0.00 C ATOM 12 CG PRO A 2 -25.745 -11.219 -46.492 1.00 0.00 C ATOM 13 CD PRO A 2 -26.150 -11.592 -45.067 1.00 0.00 C ATOM 0 HA PRO A 2 -26.816 -8.575 -45.013 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -26.644 -9.693 -47.700 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -25.305 -9.133 -46.717 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -26.222 -11.884 -47.212 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -24.668 -11.325 -46.624 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -26.480 -12.629 -45.002 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -25.320 -11.477 -44.370 1.00 0.00 H new ATOM 21 N THR A 3 -29.016 -9.838 -47.093 1.00 0.00 N ATOM 22 CA THR A 3 -30.306 -9.556 -47.711 1.00 0.00 C ATOM 23 C THR A 3 -30.987 -10.851 -48.144 1.00 0.00 C ATOM 24 O THR A 3 -32.203 -10.996 -48.016 1.00 0.00 O ATOM 25 CB THR A 3 -30.115 -8.647 -48.928 1.00 0.00 C ATOM 26 OG1 THR A 3 -31.196 -8.833 -49.830 1.00 0.00 O ATOM 27 CG2 THR A 3 -28.799 -8.995 -49.625 1.00 0.00 C ATOM 0 H THR A 3 -28.561 -10.688 -47.426 1.00 0.00 H new ATOM 0 HA THR A 3 -30.937 -9.054 -46.978 1.00 0.00 H new ATOM 0 HB THR A 3 -30.087 -7.606 -48.605 1.00 0.00 H new ATOM 0 HG1 THR A 3 -31.076 -8.251 -50.609 1.00 0.00 H new ATOM 0 HG21 THR A 3 -28.664 -8.347 -50.491 1.00 0.00 H new ATOM 0 HG22 THR A 3 -27.971 -8.851 -48.931 1.00 0.00 H new ATOM 0 HG23 THR A 3 -28.823 -10.035 -49.950 1.00 0.00 H new ATOM 35 N THR A 4 -30.196 -11.787 -48.656 1.00 0.00 N ATOM 36 CA THR A 4 -30.731 -13.067 -49.105 1.00 0.00 C ATOM 37 C THR A 4 -29.675 -14.161 -48.984 1.00 0.00 C ATOM 38 O THR A 4 -28.730 -14.040 -48.204 1.00 0.00 O ATOM 39 CB THR A 4 -31.195 -12.961 -50.559 1.00 0.00 C ATOM 40 OG1 THR A 4 -32.046 -14.056 -50.865 1.00 0.00 O ATOM 41 CG2 THR A 4 -29.979 -12.984 -51.487 1.00 0.00 C ATOM 0 H THR A 4 -29.188 -11.685 -48.770 1.00 0.00 H new ATOM 0 HA THR A 4 -31.580 -13.325 -48.472 1.00 0.00 H new ATOM 0 HB THR A 4 -31.740 -12.027 -50.699 1.00 0.00 H new ATOM 0 HG1 THR A 4 -32.345 -13.988 -51.796 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.310 -12.908 -52.523 1.00 0.00 H new ATOM 0 HG22 THR A 4 -29.326 -12.143 -51.252 1.00 0.00 H new ATOM 0 HG23 THR A 4 -29.433 -13.917 -51.348 1.00 0.00 H new ATOM 49 N THR A 5 -29.841 -15.227 -49.760 1.00 0.00 N ATOM 50 CA THR A 5 -28.895 -16.336 -49.726 1.00 0.00 C ATOM 51 C THR A 5 -28.845 -17.033 -51.085 1.00 0.00 C ATOM 52 O THR A 5 -29.793 -16.954 -51.867 1.00 0.00 O ATOM 53 CB THR A 5 -29.305 -17.339 -48.640 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.702 -17.542 -48.725 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.965 -16.768 -47.262 1.00 0.00 C ATOM 0 H THR A 5 -30.614 -15.346 -50.414 1.00 0.00 H new ATOM 0 HA THR A 5 -27.904 -15.944 -49.496 1.00 0.00 H new ATOM 0 HB THR A 5 -28.774 -18.280 -48.781 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.256 -17.481 -46.491 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.893 -16.584 -47.199 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.503 -15.832 -47.113 1.00 0.00 H new ATOM 62 N PRO A 6 -27.764 -17.707 -51.375 1.00 0.00 N ATOM 63 CA PRO A 6 -27.578 -18.428 -52.664 1.00 0.00 C ATOM 64 C PRO A 6 -28.840 -19.177 -53.087 1.00 0.00 C ATOM 65 O PRO A 6 -29.099 -20.288 -52.625 1.00 0.00 O ATOM 66 CB PRO A 6 -26.424 -19.406 -52.389 1.00 0.00 C ATOM 67 CG PRO A 6 -26.005 -19.193 -50.963 1.00 0.00 C ATOM 68 CD PRO A 6 -26.596 -17.859 -50.513 1.00 0.00 C ATOM 0 HA PRO A 6 -27.364 -17.742 -53.484 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.744 -20.436 -52.548 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.591 -19.222 -53.068 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.364 -20.005 -50.331 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.918 -19.180 -50.879 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.872 -17.876 -49.459 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.889 -17.040 -50.644 1.00 0.00 H new ATOM 76 N LEU A 7 -29.620 -18.559 -53.968 1.00 0.00 N ATOM 77 CA LEU A 7 -30.853 -19.172 -54.446 1.00 0.00 C ATOM 78 C LEU A 7 -30.545 -20.327 -55.393 1.00 0.00 C ATOM 79 O LEU A 7 -29.385 -20.688 -55.592 1.00 0.00 O ATOM 80 CB LEU A 7 -31.709 -18.130 -55.170 1.00 0.00 C ATOM 81 CG LEU A 7 -31.163 -17.911 -56.581 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.949 -16.792 -57.266 1.00 0.00 C ATOM 83 CD2 LEU A 7 -29.685 -17.518 -56.499 1.00 0.00 C ATOM 0 H LEU A 7 -29.422 -17.640 -54.363 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.401 -19.558 -53.587 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.745 -18.465 -55.218 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.703 -17.191 -54.617 1.00 0.00 H new ATOM 0 HG LEU A 7 -31.265 -18.831 -57.157 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.559 -16.637 -58.272 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -33.002 -17.069 -57.324 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -31.847 -15.871 -56.691 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -29.294 -17.361 -57.504 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -29.585 -16.598 -55.923 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -29.123 -18.315 -56.011 1.00 0.00 H new ATOM 95 N LYS A 8 -31.592 -20.903 -55.976 1.00 0.00 N ATOM 96 CA LYS A 8 -31.421 -22.018 -56.901 1.00 0.00 C ATOM 97 C LYS A 8 -30.984 -21.513 -58.273 1.00 0.00 C ATOM 98 O LYS A 8 -29.853 -21.756 -58.693 1.00 0.00 O ATOM 99 CB LYS A 8 -32.734 -22.791 -57.035 1.00 0.00 C ATOM 100 CG LYS A 8 -33.197 -23.255 -55.652 1.00 0.00 C ATOM 101 CD LYS A 8 -34.035 -24.528 -55.794 1.00 0.00 C ATOM 102 CE LYS A 8 -33.117 -25.751 -55.750 1.00 0.00 C ATOM 103 NZ LYS A 8 -32.746 -26.043 -54.336 1.00 0.00 N ATOM 0 H LYS A 8 -32.560 -20.619 -55.826 1.00 0.00 H new ATOM 0 HA LYS A 8 -30.649 -22.679 -56.506 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -33.495 -22.159 -57.492 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -32.597 -23.650 -57.692 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -32.335 -23.444 -55.013 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -33.784 -22.472 -55.172 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -34.771 -24.583 -54.992 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -34.588 -24.509 -56.733 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -33.619 -26.612 -56.191 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -32.220 -25.568 -56.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -31.796 -26.464 -54.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -32.751 -25.160 -53.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -33.433 -26.709 -53.927 1.00 0.00 H new HETATM 117 N NH2 A 9 -31.818 -20.821 -58.999 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -30.528 -19.868 -48.542 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.958 -18.790 -49.340 1.00 10.00 C HETATM 123 C2 A2G A 10 -32.468 -18.919 -49.535 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.954 -17.867 -50.421 1.00 10.00 N HETATM 125 C3 A2G A 10 -33.153 -18.820 -48.171 1.00 10.00 C HETATM 126 O3 A2G A 10 -34.536 -19.113 -48.311 1.00 10.00 O HETATM 127 C4 A2G A 10 -32.512 -19.823 -47.207 1.00 10.00 C HETATM 128 O4 A2G A 10 -32.851 -21.144 -47.602 1.00 10.00 O HETATM 129 C5 A2G A 10 -30.991 -19.653 -47.232 1.00 10.00 C HETATM 130 C6 A2G A 10 -30.338 -20.676 -46.300 1.00 10.00 C HETATM 131 O6 A2G A 10 -30.809 -20.476 -44.975 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.630 -18.160 -51.527 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.886 -19.315 -51.870 1.00 10.00 O HETATM 134 C8 A2G A 10 -34.077 -16.975 -52.378 1.00 10.00 C HETATM 0 HO4 A2G A 10 -32.169 -21.487 -48.217 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -34.679 -20.076 -48.200 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.772 -16.891 -50.188 1.00 10.00 H new HETATM 0 H8B A2G A 10 -34.729 -16.330 -51.789 1.00 10.00 H new HETATM 0 H8A A2G A 10 -33.203 -16.409 -52.701 1.00 10.00 H new HETATM 0 H8 A2G A 10 -34.618 -17.338 -53.252 1.00 10.00 H new HETATM 0 H6 A2G A 10 -29.253 -20.573 -46.332 1.00 10.00 H new HETATM 0 H5 A2G A 10 -30.735 -18.647 -46.901 1.00 10.00 H new HETATM 0 H4 A2G A 10 -32.880 -19.643 -46.197 1.00 10.00 H new HETATM 0 H3 A2G A 10 -33.036 -17.810 -47.777 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.697 -19.882 -49.991 1.00 10.00 H new HETATM 0 H15 A2G A 10 -30.393 -21.132 -44.377 1.00 10.00 H new HETATM 0 H14 A2G A 10 -30.572 -21.688 -46.632 1.00 10.00 H new