USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 114 hydrogens (0 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 1 ARG N :NH3+ -175:sc= -0.187 (180deg=-0.208) USER MOD Single : A 2 MET CE :methyl -147:sc= -0.11 (180deg=-0.563) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 8.249 -2.147 0.902 1.00 3.25 N ATOM 2 CA ARG A 1 8.533 -1.999 -0.520 1.00 74.21 C ATOM 3 C ARG A 1 8.496 -3.351 -1.226 1.00 41.41 C ATOM 4 O ARG A 1 8.594 -3.425 -2.451 1.00 14.30 O ATOM 5 CB ARG A 1 9.899 -1.341 -0.724 1.00 24.25 C ATOM 6 CG ARG A 1 9.840 -0.045 -1.513 1.00 33.23 C ATOM 7 CD ARG A 1 10.743 1.018 -0.908 1.00 45.24 C ATOM 8 NE ARG A 1 11.324 1.889 -1.927 1.00 22.42 N ATOM 9 CZ ARG A 1 11.990 3.004 -1.647 1.00 4.12 C ATOM 10 NH1 ARG A 1 12.160 3.381 -0.389 1.00 14.31 N ATOM 11 NH2 ARG A 1 12.489 3.743 -2.630 1.00 41.41 N ATOM 0 H1 ARG A 1 8.196 -1.208 1.345 1.00 3.25 H new ATOM 0 H2 ARG A 1 7.341 -2.640 1.025 1.00 3.25 H new ATOM 0 H3 ARG A 1 9.007 -2.699 1.352 1.00 3.25 H new ATOM 0 HA ARG A 1 7.763 -1.361 -0.954 1.00 74.21 H new ATOM 0 HB2 ARG A 1 10.346 -1.143 0.250 1.00 24.25 H new ATOM 0 HB3 ARG A 1 10.556 -2.041 -1.240 1.00 24.25 H new ATOM 0 HG2 ARG A 1 10.138 -0.232 -2.545 1.00 33.23 H new ATOM 0 HG3 ARG A 1 8.813 0.320 -1.539 1.00 33.23 H new ATOM 0 HD2 ARG A 1 10.172 1.619 -0.201 1.00 45.24 H new ATOM 0 HD3 ARG A 1 11.542 0.537 -0.344 1.00 45.24 H new ATOM 0 HE ARG A 1 11.212 1.627 -2.906 1.00 22.42 H new ATOM 0 HH11 ARG A 1 11.779 2.815 0.369 1.00 14.31 H new ATOM 0 HH12 ARG A 1 12.672 4.238 -0.178 1.00 14.31 H new ATOM 0 HH21 ARG A 1 12.361 3.455 -3.600 1.00 41.41 H new ATOM 0 HH22 ARG A 1 13.000 4.599 -2.415 1.00 41.41 H new ATOM 25 N MET A 2 8.356 -4.417 -0.445 1.00 31.30 N ATOM 26 CA MET A 2 8.307 -5.766 -0.996 1.00 3.14 C ATOM 27 C MET A 2 7.007 -5.993 -1.761 1.00 32.23 C ATOM 28 O MET A 2 6.857 -6.993 -2.465 1.00 74.43 O ATOM 29 CB MET A 2 8.441 -6.802 0.122 1.00 3.41 C ATOM 30 CG MET A 2 8.883 -8.171 -0.368 1.00 55.14 C ATOM 31 SD MET A 2 8.802 -9.430 0.922 1.00 11.11 S ATOM 32 CE MET A 2 9.841 -8.692 2.181 1.00 21.10 C ATOM 0 H MET A 2 8.275 -4.373 0.571 1.00 31.30 H new ATOM 0 HA MET A 2 9.141 -5.879 -1.689 1.00 3.14 H new ATOM 0 HB2 MET A 2 9.159 -6.439 0.858 1.00 3.41 H new ATOM 0 HB3 MET A 2 7.483 -6.900 0.632 1.00 3.41 H new ATOM 0 HG2 MET A 2 8.254 -8.473 -1.205 1.00 55.14 H new ATOM 0 HG3 MET A 2 9.904 -8.106 -0.743 1.00 55.14 H new ATOM 0 HE1 MET A 2 10.364 -9.477 2.727 1.00 21.10 H new ATOM 0 HE2 MET A 2 10.569 -8.031 1.711 1.00 21.10 H new ATOM 0 HE3 MET A 2 9.223 -8.118 2.872 1.00 21.10 H new ATOM 42 N LEU A 3 6.072 -5.061 -1.620 1.00 22.31 N ATOM 43 CA LEU A 3 4.784 -5.159 -2.299 1.00 71.35 C ATOM 44 C LEU A 3 4.737 -4.237 -3.513 1.00 74.20 C ATOM 45 O LEU A 3 3.868 -4.374 -4.376 1.00 2.13 O ATOM 46 CB LEU A 3 3.649 -4.810 -1.334 1.00 44.15 C ATOM 47 CG LEU A 3 3.641 -5.568 -0.005 1.00 5.43 C ATOM 48 CD1 LEU A 3 2.431 -5.171 0.827 1.00 2.01 C ATOM 49 CD2 LEU A 3 3.653 -7.070 -0.247 1.00 15.10 C ATOM 0 H LEU A 3 6.181 -4.228 -1.041 1.00 22.31 H new ATOM 0 HA LEU A 3 4.658 -6.186 -2.641 1.00 71.35 H new ATOM 0 HB2 LEU A 3 3.696 -3.742 -1.120 1.00 44.15 H new ATOM 0 HB3 LEU A 3 2.700 -4.992 -1.839 1.00 44.15 H new ATOM 0 HG LEU A 3 4.542 -5.302 0.548 1.00 5.43 H new ATOM 0 HD11 LEU A 3 2.441 -5.720 1.769 1.00 2.01 H new ATOM 0 HD12 LEU A 3 2.464 -4.101 1.030 1.00 2.01 H new ATOM 0 HD13 LEU A 3 1.519 -5.408 0.279 1.00 2.01 H new ATOM 0 HD21 LEU A 3 3.647 -7.593 0.709 1.00 15.10 H new ATOM 0 HD22 LEU A 3 2.771 -7.353 -0.821 1.00 15.10 H new ATOM 0 HD23 LEU A 3 4.550 -7.342 -0.803 1.00 15.10 H new ATOM 61 N LEU A 4 5.676 -3.301 -3.574 1.00 4.24 N ATOM 62 CA LEU A 4 5.744 -2.357 -4.685 1.00 14.15 C ATOM 63 C LEU A 4 6.712 -2.846 -5.758 1.00 1.42 C ATOM 64 O LEU A 4 6.576 -2.507 -6.934 1.00 3.24 O ATOM 65 CB LEU A 4 6.177 -0.978 -4.183 1.00 30.54 C ATOM 66 CG LEU A 4 6.981 -0.128 -5.166 1.00 62.44 C ATOM 67 CD1 LEU A 4 6.713 1.352 -4.936 1.00 50.14 C ATOM 68 CD2 LEU A 4 8.467 -0.429 -5.039 1.00 3.25 C ATOM 0 H LEU A 4 6.401 -3.174 -2.868 1.00 4.24 H new ATOM 0 HA LEU A 4 4.750 -2.282 -5.126 1.00 14.15 H new ATOM 0 HB2 LEU A 4 5.285 -0.421 -3.897 1.00 30.54 H new ATOM 0 HB3 LEU A 4 6.772 -1.113 -3.279 1.00 30.54 H new ATOM 0 HG LEU A 4 6.665 -0.380 -6.178 1.00 62.44 H new ATOM 0 HD11 LEU A 4 7.294 1.941 -5.645 1.00 50.14 H new ATOM 0 HD12 LEU A 4 5.652 1.556 -5.078 1.00 50.14 H new ATOM 0 HD13 LEU A 4 7.001 1.620 -3.919 1.00 50.14 H new ATOM 0 HD21 LEU A 4 9.024 0.185 -5.746 1.00 3.25 H new ATOM 0 HD22 LEU A 4 8.798 -0.206 -4.025 1.00 3.25 H new ATOM 0 HD23 LEU A 4 8.645 -1.483 -5.255 1.00 3.25 H new ATOM 80 N THR A 5 7.689 -3.648 -5.345 1.00 72.32 N ATOM 81 CA THR A 5 8.679 -4.185 -6.270 1.00 1.25 C ATOM 82 C THR A 5 8.040 -5.157 -7.255 1.00 31.42 C ATOM 83 O THR A 5 8.111 -4.981 -8.472 1.00 23.20 O ATOM 84 CB THR A 5 9.816 -4.904 -5.520 1.00 75.33 C ATOM 85 OG1 THR A 5 10.855 -3.974 -5.195 1.00 23.11 O ATOM 86 CG2 THR A 5 10.388 -6.036 -6.361 1.00 41.43 C ATOM 0 H THR A 5 7.815 -3.940 -4.376 1.00 72.32 H new ATOM 0 HA THR A 5 9.094 -3.338 -6.817 1.00 1.25 H new ATOM 0 HB THR A 5 9.406 -5.325 -4.602 1.00 75.33 H new ATOM 0 HG1 THR A 5 11.573 -4.439 -4.717 1.00 23.11 H new ATOM 0 HG21 THR A 5 11.189 -6.529 -5.811 1.00 41.43 H new ATOM 0 HG22 THR A 5 9.602 -6.758 -6.582 1.00 41.43 H new ATOM 0 HG23 THR A 5 10.783 -5.633 -7.293 1.00 41.43 H new ATOM 94 N PRO A 6 7.400 -6.208 -6.721 1.00 1.53 N ATOM 95 CA PRO A 6 6.736 -7.227 -7.536 1.00 21.21 C ATOM 96 C PRO A 6 5.486 -6.694 -8.227 1.00 64.41 C ATOM 97 O PRO A 6 5.047 -7.234 -9.244 1.00 40.14 O ATOM 98 CB PRO A 6 6.364 -8.309 -6.518 1.00 35.44 C ATOM 99 CG PRO A 6 6.261 -7.586 -5.219 1.00 64.23 C ATOM 100 CD PRO A 6 7.278 -6.480 -5.279 1.00 52.34 C ATOM 0 HA PRO A 6 7.376 -7.583 -8.343 1.00 21.21 H new ATOM 0 HB2 PRO A 6 5.422 -8.791 -6.779 1.00 35.44 H new ATOM 0 HB3 PRO A 6 7.122 -9.091 -6.477 1.00 35.44 H new ATOM 0 HG2 PRO A 6 5.258 -7.186 -5.074 1.00 64.23 H new ATOM 0 HG3 PRO A 6 6.462 -8.256 -4.383 1.00 64.23 H new ATOM 0 HD2 PRO A 6 6.946 -5.599 -4.730 1.00 52.34 H new ATOM 0 HD3 PRO A 6 8.230 -6.786 -4.846 1.00 52.34 H new ATOM 108 N LEU A 7 4.917 -5.631 -7.670 1.00 21.35 N ATOM 109 CA LEU A 7 3.716 -5.023 -8.234 1.00 72.14 C ATOM 110 C LEU A 7 4.075 -4.016 -9.322 1.00 45.14 C ATOM 111 O LEU A 7 3.252 -3.693 -10.178 1.00 51.41 O ATOM 112 CB LEU A 7 2.905 -4.334 -7.134 1.00 50.45 C ATOM 113 CG LEU A 7 1.603 -3.666 -7.578 1.00 14.24 C ATOM 114 CD1 LEU A 7 0.442 -4.131 -6.713 1.00 34.12 C ATOM 115 CD2 LEU A 7 1.737 -2.151 -7.524 1.00 4.22 C ATOM 0 H LEU A 7 5.267 -5.172 -6.829 1.00 21.35 H new ATOM 0 HA LEU A 7 3.114 -5.814 -8.681 1.00 72.14 H new ATOM 0 HB2 LEU A 7 2.668 -5.073 -6.368 1.00 50.45 H new ATOM 0 HB3 LEU A 7 3.535 -3.579 -6.664 1.00 50.45 H new ATOM 0 HG LEU A 7 1.400 -3.957 -8.609 1.00 14.24 H new ATOM 0 HD11 LEU A 7 -0.476 -3.645 -7.044 1.00 34.12 H new ATOM 0 HD12 LEU A 7 0.332 -5.212 -6.801 1.00 34.12 H new ATOM 0 HD13 LEU A 7 0.636 -3.870 -5.673 1.00 34.12 H new ATOM 0 HD21 LEU A 7 0.802 -1.691 -7.843 1.00 4.22 H new ATOM 0 HD22 LEU A 7 1.964 -1.842 -6.504 1.00 4.22 H new ATOM 0 HD23 LEU A 7 2.542 -1.833 -8.187 1.00 4.22 H new ATOM 127 N ALA A 8 5.310 -3.525 -9.284 1.00 64.32 N ATOM 128 CA ALA A 8 5.779 -2.559 -10.269 1.00 74.44 C ATOM 129 C ALA A 8 6.258 -3.257 -11.537 1.00 12.33 C ATOM 130 O ALA A 8 6.761 -2.616 -12.460 1.00 64.31 O ATOM 131 CB ALA A 8 6.891 -1.704 -9.682 1.00 52.52 C ATOM 0 H ALA A 8 6.003 -3.781 -8.581 1.00 64.32 H new ATOM 0 HA ALA A 8 4.942 -1.913 -10.535 1.00 74.44 H new ATOM 0 HB1 ALA A 8 7.232 -0.987 -10.429 1.00 52.52 H new ATOM 0 HB2 ALA A 8 6.516 -1.169 -8.810 1.00 52.52 H new ATOM 0 HB3 ALA A 8 7.723 -2.343 -9.386 1.00 52.52 H new ATOM 137 N LYS A 9 6.100 -4.576 -11.577 1.00 54.43 N ATOM 138 CA LYS A 9 6.516 -5.363 -12.732 1.00 4.02 C ATOM 139 C LYS A 9 5.306 -5.871 -13.508 1.00 20.15 C ATOM 140 O LYS A 9 5.323 -5.920 -14.739 1.00 15.54 O ATOM 141 CB LYS A 9 7.381 -6.545 -12.285 1.00 2.30 C ATOM 142 CG LYS A 9 8.873 -6.273 -12.373 1.00 2.15 C ATOM 143 CD LYS A 9 9.390 -5.584 -11.122 1.00 3.21 C ATOM 144 CE LYS A 9 10.730 -4.909 -11.370 1.00 31.04 C ATOM 145 NZ LYS A 9 11.800 -5.461 -10.492 1.00 51.11 N ATOM 0 H LYS A 9 5.686 -5.123 -10.822 1.00 54.43 H new ATOM 0 HA LYS A 9 7.102 -4.719 -13.387 1.00 4.02 H new ATOM 0 HB2 LYS A 9 7.127 -6.802 -11.257 1.00 2.30 H new ATOM 0 HB3 LYS A 9 7.141 -7.413 -12.899 1.00 2.30 H new ATOM 0 HG2 LYS A 9 9.407 -7.212 -12.519 1.00 2.15 H new ATOM 0 HG3 LYS A 9 9.079 -5.651 -13.244 1.00 2.15 H new ATOM 0 HD2 LYS A 9 8.664 -4.842 -10.788 1.00 3.21 H new ATOM 0 HD3 LYS A 9 9.492 -6.314 -10.319 1.00 3.21 H new ATOM 0 HE2 LYS A 9 11.014 -5.039 -12.414 1.00 31.04 H new ATOM 0 HE3 LYS A 9 10.634 -3.837 -11.196 1.00 31.04 H new ATOM 0 HZ1 LYS A 9 12.698 -4.975 -10.691 1.00 51.11 H new ATOM 0 HZ2 LYS A 9 11.541 -5.315 -9.495 1.00 51.11 H new ATOM 0 HZ3 LYS A 9 11.909 -6.479 -10.676 1.00 51.11 H new ATOM 159 N ILE A 10 4.257 -6.246 -12.783 1.00 15.11 N ATOM 160 CA ILE A 10 3.039 -6.747 -13.406 1.00 22.21 C ATOM 161 C ILE A 10 2.327 -5.646 -14.184 1.00 11.20 C ATOM 162 O ILE A 10 1.628 -5.915 -15.162 1.00 24.21 O ATOM 163 CB ILE A 10 2.070 -7.329 -12.359 1.00 31.23 C ATOM 164 CG1 ILE A 10 1.696 -6.261 -11.330 1.00 14.42 C ATOM 165 CG2 ILE A 10 2.694 -8.537 -11.675 1.00 53.45 C ATOM 166 CD1 ILE A 10 1.168 -6.832 -10.032 1.00 5.43 C ATOM 0 H ILE A 10 4.227 -6.212 -11.764 1.00 15.11 H new ATOM 0 HA ILE A 10 3.338 -7.539 -14.093 1.00 22.21 H new ATOM 0 HB ILE A 10 1.161 -7.652 -12.866 1.00 31.23 H new ATOM 0 HG12 ILE A 10 2.573 -5.649 -11.118 1.00 14.42 H new ATOM 0 HG13 ILE A 10 0.943 -5.601 -11.760 1.00 14.42 H new ATOM 0 HG21 ILE A 10 1.998 -8.938 -10.938 1.00 53.45 H new ATOM 0 HG22 ILE A 10 2.915 -9.302 -12.419 1.00 53.45 H new ATOM 0 HG23 ILE A 10 3.616 -8.237 -11.178 1.00 53.45 H new ATOM 0 HD11 ILE A 10 0.923 -6.018 -9.349 1.00 5.43 H new ATOM 0 HD12 ILE A 10 0.272 -7.421 -10.231 1.00 5.43 H new ATOM 0 HD13 ILE A 10 1.928 -7.469 -9.579 1.00 5.43 H new ATOM 178 N ILE A 11 2.509 -4.406 -13.745 1.00 45.23 N ATOM 179 CA ILE A 11 1.886 -3.264 -14.402 1.00 65.15 C ATOM 180 C ILE A 11 2.759 -2.739 -15.537 1.00 2.31 C ATOM 181 O ILE A 11 2.927 -1.531 -15.698 1.00 14.04 O ATOM 182 CB ILE A 11 1.616 -2.119 -13.407 1.00 11.33 C ATOM 183 CG1 ILE A 11 2.933 -1.592 -12.833 1.00 72.33 C ATOM 184 CG2 ILE A 11 0.697 -2.595 -12.291 1.00 10.44 C ATOM 185 CD1 ILE A 11 2.773 -0.890 -11.503 1.00 14.32 C ATOM 0 H ILE A 11 3.083 -4.166 -12.937 1.00 45.23 H new ATOM 0 HA ILE A 11 0.937 -3.614 -14.808 1.00 65.15 H new ATOM 0 HB ILE A 11 1.121 -1.305 -13.936 1.00 11.33 H new ATOM 0 HG12 ILE A 11 3.627 -2.424 -12.715 1.00 72.33 H new ATOM 0 HG13 ILE A 11 3.381 -0.902 -13.548 1.00 72.33 H new ATOM 0 HG21 ILE A 11 0.515 -1.776 -11.595 1.00 10.44 H new ATOM 0 HG22 ILE A 11 -0.250 -2.927 -12.716 1.00 10.44 H new ATOM 0 HG23 ILE A 11 1.167 -3.423 -11.761 1.00 10.44 H new ATOM 0 HD11 ILE A 11 3.746 -0.543 -11.156 1.00 14.32 H new ATOM 0 HD12 ILE A 11 2.104 -0.038 -11.620 1.00 14.32 H new ATOM 0 HD13 ILE A 11 2.354 -1.583 -10.774 1.00 14.32 H new ATOM 197 N ALA A 12 3.312 -3.657 -16.324 1.00 34.21 N ATOM 198 CA ALA A 12 4.165 -3.287 -17.447 1.00 21.10 C ATOM 199 C ALA A 12 4.676 -4.524 -18.178 1.00 61.51 C ATOM 200 O ALA A 12 4.863 -4.505 -19.395 1.00 63.12 O ATOM 201 CB ALA A 12 5.330 -2.436 -16.966 1.00 72.21 C ATOM 0 H ALA A 12 3.184 -4.662 -16.204 1.00 34.21 H new ATOM 0 HA ALA A 12 3.569 -2.703 -18.148 1.00 21.10 H new ATOM 0 HB1 ALA A 12 5.959 -2.167 -17.815 1.00 72.21 H new ATOM 0 HB2 ALA A 12 4.949 -1.530 -16.495 1.00 72.21 H new ATOM 0 HB3 ALA A 12 5.919 -3.000 -16.243 1.00 72.21 H new