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= -2.11! USER MOD Single : A 8 LYS NZ :NH3+ 132:sc= -0.984 (180deg=-2.82!) USER MOD Single : A 10 A2G O3 : rot 100:sc= 0.0682 USER MOD Single : A 10 A2G O4 : rot 93:sc= 0.0818 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.109 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -28.878 -9.168 -45.203 1.00 0.00 C HETATM 2 O ACE A 1 -29.515 -8.684 -46.137 1.00 0.00 O HETATM 3 CH3 ACE A 1 -28.731 -8.420 -43.882 1.00 0.00 C HETATM 0 H1 ACE A 1 -29.156 -9.018 -43.076 1.00 0.00 H new HETATM 0 H2 ACE A 1 -27.675 -8.239 -43.682 1.00 0.00 H new HETATM 0 H3 ACE A 1 -29.257 -7.467 -43.943 1.00 0.00 H new ATOM 7 N PRO A 2 -28.299 -10.335 -45.289 1.00 0.00 N ATOM 8 CA PRO A 2 -28.355 -11.178 -46.514 1.00 0.00 C ATOM 9 C PRO A 2 -29.760 -11.234 -47.105 1.00 0.00 C ATOM 10 O PRO A 2 -30.689 -11.744 -46.478 1.00 0.00 O ATOM 11 CB PRO A 2 -27.905 -12.570 -46.042 1.00 0.00 C ATOM 12 CG PRO A 2 -27.617 -12.464 -44.573 1.00 0.00 C ATOM 13 CD PRO A 2 -27.527 -10.979 -44.229 1.00 0.00 C ATOM 0 HA PRO A 2 -27.724 -10.777 -47.307 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -28.682 -13.311 -46.230 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -27.018 -12.894 -46.586 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -28.404 -12.945 -43.992 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -26.684 -12.972 -44.328 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -27.945 -10.769 -43.244 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -26.494 -10.632 -44.217 1.00 0.00 H new ATOM 21 N THR A 3 -29.908 -10.707 -48.316 1.00 0.00 N ATOM 22 CA THR A 3 -31.206 -10.703 -48.983 1.00 0.00 C ATOM 23 C THR A 3 -31.398 -11.985 -49.787 1.00 0.00 C ATOM 24 O THR A 3 -32.523 -12.351 -50.130 1.00 0.00 O ATOM 25 CB THR A 3 -31.311 -9.493 -49.914 1.00 0.00 C ATOM 26 OG1 THR A 3 -32.602 -9.465 -50.506 1.00 0.00 O ATOM 27 CG2 THR A 3 -30.248 -9.595 -51.009 1.00 0.00 C ATOM 0 H THR A 3 -29.152 -10.280 -48.852 1.00 0.00 H new ATOM 0 HA THR A 3 -31.985 -10.644 -48.223 1.00 0.00 H new ATOM 0 HB THR A 3 -31.153 -8.579 -49.342 1.00 0.00 H new ATOM 0 HG1 THR A 3 -32.672 -8.690 -51.102 1.00 0.00 H new ATOM 0 HG21 THR A 3 -30.324 -8.733 -51.671 1.00 0.00 H new ATOM 0 HG22 THR A 3 -29.258 -9.617 -50.554 1.00 0.00 H new ATOM 0 HG23 THR A 3 -30.404 -10.508 -51.583 1.00 0.00 H new ATOM 35 N THR A 4 -30.295 -12.663 -50.086 1.00 0.00 N ATOM 36 CA THR A 4 -30.355 -13.903 -50.851 1.00 0.00 C ATOM 37 C THR A 4 -29.200 -14.824 -50.470 1.00 0.00 C ATOM 38 O THR A 4 -28.201 -14.381 -49.904 1.00 0.00 O ATOM 39 CB THR A 4 -30.292 -13.595 -52.349 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.856 -12.257 -52.538 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.679 -13.775 -52.966 1.00 0.00 C ATOM 0 H THR A 4 -29.355 -12.377 -49.812 1.00 0.00 H new ATOM 0 HA THR A 4 -31.295 -14.405 -50.622 1.00 0.00 H new ATOM 0 HB THR A 4 -29.591 -14.276 -52.832 1.00 0.00 H new ATOM 0 HG1 THR A 4 -29.814 -12.059 -53.497 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.634 -13.556 -54.033 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.011 -14.803 -52.821 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.382 -13.095 -52.485 1.00 0.00 H new ATOM 49 N THR A 5 -29.345 -16.107 -50.784 1.00 0.00 N ATOM 50 CA THR A 5 -28.308 -17.082 -50.470 1.00 0.00 C ATOM 51 C THR A 5 -28.297 -18.206 -51.501 1.00 0.00 C ATOM 52 O THR A 5 -29.295 -18.448 -52.182 1.00 0.00 O ATOM 53 CB THR A 5 -28.546 -17.668 -49.076 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.927 -17.606 -48.792 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.790 -16.847 -48.031 1.00 0.00 C ATOM 0 H THR A 5 -30.165 -16.494 -51.252 1.00 0.00 H new ATOM 0 HA THR A 5 -27.343 -16.576 -50.492 1.00 0.00 H new ATOM 0 HB THR A 5 -28.194 -18.699 -49.048 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.964 -17.269 -47.041 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.723 -16.869 -48.253 1.00 0.00 H new ATOM 0 HG23 THR A 5 -28.144 -15.816 -48.053 1.00 0.00 H new ATOM 62 N PRO A 6 -27.192 -18.888 -51.624 1.00 0.00 N ATOM 63 CA PRO A 6 -27.031 -20.005 -52.593 1.00 0.00 C ATOM 64 C PRO A 6 -28.238 -20.940 -52.594 1.00 0.00 C ATOM 65 O PRO A 6 -28.166 -22.062 -52.093 1.00 0.00 O ATOM 66 CB PRO A 6 -25.769 -20.744 -52.121 1.00 0.00 C ATOM 67 CG PRO A 6 -25.267 -20.023 -50.905 1.00 0.00 C ATOM 68 CD PRO A 6 -25.971 -18.670 -50.849 1.00 0.00 C ATOM 0 HA PRO A 6 -26.948 -19.639 -53.616 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.996 -21.784 -51.886 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.011 -20.752 -52.905 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.475 -20.601 -50.004 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.186 -19.891 -50.957 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.194 -18.376 -49.823 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.357 -17.880 -51.281 1.00 0.00 H new ATOM 76 N LEU A 7 -29.345 -20.468 -53.158 1.00 0.00 N ATOM 77 CA LEU A 7 -30.560 -21.272 -53.223 1.00 0.00 C ATOM 78 C LEU A 7 -31.576 -20.633 -54.163 1.00 0.00 C ATOM 79 O LEU A 7 -32.771 -20.923 -54.092 1.00 0.00 O ATOM 80 CB LEU A 7 -31.170 -21.410 -51.826 1.00 0.00 C ATOM 81 CG LEU A 7 -32.113 -22.614 -51.798 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.385 -23.818 -51.193 1.00 0.00 C ATOM 83 CD2 LEU A 7 -33.338 -22.281 -50.945 1.00 0.00 C ATOM 0 H LEU A 7 -29.426 -19.540 -53.574 1.00 0.00 H new ATOM 0 HA LEU A 7 -30.300 -22.259 -53.605 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.381 -21.535 -51.084 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.714 -20.502 -51.564 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.429 -22.852 -52.814 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -32.056 -24.677 -51.173 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -30.510 -24.056 -51.798 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -31.070 -23.580 -50.177 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -34.011 -23.138 -50.924 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -33.021 -22.044 -49.929 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.857 -21.423 -51.373 1.00 0.00 H new ATOM 95 N LYS A 8 -31.094 -19.763 -55.044 1.00 0.00 N ATOM 96 CA LYS A 8 -31.971 -19.088 -55.994 1.00 0.00 C ATOM 97 C LYS A 8 -32.315 -20.014 -57.156 1.00 0.00 C ATOM 98 O LYS A 8 -32.817 -21.118 -56.944 1.00 0.00 O ATOM 99 CB LYS A 8 -31.289 -17.826 -56.529 1.00 0.00 C ATOM 100 CG LYS A 8 -32.323 -16.951 -57.241 1.00 0.00 C ATOM 101 CD LYS A 8 -31.660 -16.234 -58.419 1.00 0.00 C ATOM 102 CE LYS A 8 -30.477 -15.405 -57.912 1.00 0.00 C ATOM 103 NZ LYS A 8 -29.223 -16.200 -58.041 1.00 0.00 N ATOM 0 H LYS A 8 -30.109 -19.510 -55.120 1.00 0.00 H new ATOM 0 HA LYS A 8 -32.891 -18.813 -55.479 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -30.830 -17.272 -55.710 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -30.489 -18.096 -57.218 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -33.152 -17.564 -57.595 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -32.739 -16.222 -56.545 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -31.319 -16.961 -59.156 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -32.382 -15.589 -58.919 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -30.395 -14.481 -58.484 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -30.636 -15.123 -56.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -28.488 -15.618 -58.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -28.901 -16.496 -57.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -29.404 -17.042 -58.625 1.00 0.00 H new HETATM 117 N NH2 A 9 -32.074 -19.628 -58.380 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -30.110 -19.837 -48.129 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.499 -18.864 -49.073 1.00 10.00 C HETATM 123 C2 A2G A 10 -32.021 -18.721 -49.014 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.475 -17.759 -50.012 1.00 10.00 N HETATM 125 C3 A2G A 10 -32.427 -18.258 -47.613 1.00 10.00 C HETATM 126 O3 A2G A 10 -33.841 -18.301 -47.493 1.00 10.00 O HETATM 127 C4 A2G A 10 -31.798 -19.179 -46.568 1.00 10.00 C HETATM 128 O4 A2G A 10 -32.400 -20.464 -46.644 1.00 10.00 O HETATM 129 C5 A2G A 10 -30.296 -19.305 -46.837 1.00 10.00 C HETATM 130 C6 A2G A 10 -29.667 -20.258 -45.818 1.00 10.00 C HETATM 131 O6 A2G A 10 -30.290 -20.079 -44.555 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.247 -18.134 -51.026 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.625 -19.295 -51.187 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.642 -17.039 -52.011 1.00 10.00 C HETATM 0 HO4 A2G A 10 -31.875 -21.036 -47.242 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -34.104 -19.114 -47.013 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.195 -16.782 -49.930 1.00 10.00 H new HETATM 0 H8B A2G A 10 -34.193 -16.259 -51.486 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.745 -16.611 -52.458 1.00 10.00 H new HETATM 0 H8 A2G A 10 -34.271 -17.463 -52.794 1.00 10.00 H new HETATM 0 H6 A2G A 10 -28.597 -20.067 -45.738 1.00 10.00 H new HETATM 0 H5 A2G A 10 -29.828 -18.324 -46.757 1.00 10.00 H new HETATM 0 H4 A2G A 10 -31.957 -18.761 -45.574 1.00 10.00 H new HETATM 0 H3 A2G A 10 -32.079 -17.238 -47.452 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.485 -19.684 -49.228 1.00 10.00 H new HETATM 0 H15 A2G A 10 -29.889 -20.690 -43.903 1.00 10.00 H new HETATM 0 H14 A2G A 10 -29.783 -21.290 -46.150 1.00 10.00 H new