USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=2 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+ 178:sc= -0.129 (180deg=-0.151) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) 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 3.201 -3.450 1.235 1.00 3.25 N ATOM 2 CA ARG A 1 4.005 -3.110 0.068 1.00 74.21 C ATOM 3 C ARG A 1 4.336 -4.357 -0.746 1.00 41.41 C ATOM 4 O ARG A 1 4.914 -4.267 -1.830 1.00 14.30 O ATOM 5 CB ARG A 1 5.297 -2.412 0.499 1.00 24.25 C ATOM 6 CG ARG A 1 5.398 -0.972 0.021 1.00 33.23 C ATOM 7 CD ARG A 1 4.585 -0.034 0.898 1.00 45.24 C ATOM 8 NE ARG A 1 5.418 0.985 1.530 1.00 22.42 N ATOM 9 CZ ARG A 1 5.884 2.053 0.892 1.00 4.12 C ATOM 10 NH1 ARG A 1 5.599 2.241 -0.389 1.00 14.31 N ATOM 11 NH2 ARG A 1 6.637 2.936 1.536 1.00 41.41 N ATOM 0 H1 ARG A 1 3.017 -2.591 1.792 1.00 3.25 H new ATOM 0 H2 ARG A 1 2.298 -3.863 0.926 1.00 3.25 H new ATOM 0 H3 ARG A 1 3.714 -4.139 1.821 1.00 3.25 H new ATOM 0 HA ARG A 1 3.424 -2.432 -0.558 1.00 74.21 H new ATOM 0 HB2 ARG A 1 5.365 -2.431 1.587 1.00 24.25 H new ATOM 0 HB3 ARG A 1 6.149 -2.974 0.116 1.00 24.25 H new ATOM 0 HG2 ARG A 1 6.442 -0.660 0.023 1.00 33.23 H new ATOM 0 HG3 ARG A 1 5.047 -0.904 -1.009 1.00 33.23 H new ATOM 0 HD2 ARG A 1 3.816 0.449 0.296 1.00 45.24 H new ATOM 0 HD3 ARG A 1 4.072 -0.611 1.667 1.00 45.24 H new ATOM 0 HE ARG A 1 5.655 0.871 2.515 1.00 22.42 H new ATOM 0 HH11 ARG A 1 5.020 1.565 -0.887 1.00 14.31 H new ATOM 0 HH12 ARG A 1 5.958 3.062 -0.876 1.00 14.31 H new ATOM 0 HH21 ARG A 1 6.858 2.795 2.522 1.00 41.41 H new ATOM 0 HH22 ARG A 1 6.994 3.756 1.045 1.00 41.41 H new ATOM 25 N MET A 2 3.967 -5.519 -0.217 1.00 31.30 N ATOM 26 CA MET A 2 4.224 -6.784 -0.895 1.00 3.14 C ATOM 27 C MET A 2 3.353 -6.920 -2.140 1.00 32.23 C ATOM 28 O MET A 2 3.560 -7.816 -2.959 1.00 74.43 O ATOM 29 CB MET A 2 3.966 -7.957 0.052 1.00 3.41 C ATOM 30 CG MET A 2 5.181 -8.845 0.263 1.00 55.14 C ATOM 31 SD MET A 2 5.183 -9.648 1.878 1.00 11.11 S ATOM 32 CE MET A 2 5.321 -11.368 1.401 1.00 21.10 C ATOM 0 H MET A 2 3.489 -5.611 0.679 1.00 31.30 H new ATOM 0 HA MET A 2 5.270 -6.797 -1.201 1.00 3.14 H new ATOM 0 HB2 MET A 2 3.637 -7.569 1.016 1.00 3.41 H new ATOM 0 HB3 MET A 2 3.149 -8.560 -0.344 1.00 3.41 H new ATOM 0 HG2 MET A 2 5.210 -9.606 -0.517 1.00 55.14 H new ATOM 0 HG3 MET A 2 6.086 -8.247 0.158 1.00 55.14 H new ATOM 0 HE1 MET A 2 5.335 -11.993 2.294 1.00 21.10 H new ATOM 0 HE2 MET A 2 4.469 -11.643 0.779 1.00 21.10 H new ATOM 0 HE3 MET A 2 6.243 -11.517 0.839 1.00 21.10 H new ATOM 42 N LEU A 3 2.380 -6.026 -2.276 1.00 22.31 N ATOM 43 CA LEU A 3 1.478 -6.046 -3.422 1.00 71.35 C ATOM 44 C LEU A 3 1.858 -4.971 -4.436 1.00 74.20 C ATOM 45 O LEU A 3 1.406 -4.993 -5.580 1.00 2.13 O ATOM 46 CB LEU A 3 0.033 -5.839 -2.962 1.00 44.15 C ATOM 47 CG LEU A 3 -0.216 -4.635 -2.055 1.00 5.43 C ATOM 48 CD1 LEU A 3 -1.448 -3.868 -2.513 1.00 2.01 C ATOM 49 CD2 LEU A 3 -0.371 -5.080 -0.609 1.00 15.10 C ATOM 0 H LEU A 3 2.196 -5.278 -1.607 1.00 22.31 H new ATOM 0 HA LEU A 3 1.565 -7.020 -3.903 1.00 71.35 H new ATOM 0 HB2 LEU A 3 -0.598 -5.740 -3.845 1.00 44.15 H new ATOM 0 HB3 LEU A 3 -0.292 -6.737 -2.437 1.00 44.15 H new ATOM 0 HG LEU A 3 0.646 -3.971 -2.120 1.00 5.43 H new ATOM 0 HD11 LEU A 3 -1.610 -3.014 -1.856 1.00 2.01 H new ATOM 0 HD12 LEU A 3 -1.299 -3.517 -3.534 1.00 2.01 H new ATOM 0 HD13 LEU A 3 -2.318 -4.523 -2.478 1.00 2.01 H new ATOM 0 HD21 LEU A 3 -0.548 -4.209 0.023 1.00 15.10 H new ATOM 0 HD22 LEU A 3 -1.215 -5.765 -0.528 1.00 15.10 H new ATOM 0 HD23 LEU A 3 0.539 -5.585 -0.284 1.00 15.10 H new ATOM 61 N LEU A 4 2.696 -4.033 -4.008 1.00 4.24 N ATOM 62 CA LEU A 4 3.142 -2.950 -4.878 1.00 14.15 C ATOM 63 C LEU A 4 4.494 -3.276 -5.503 1.00 1.42 C ATOM 64 O LEU A 4 4.829 -2.779 -6.580 1.00 3.24 O ATOM 65 CB LEU A 4 3.232 -1.642 -4.091 1.00 30.54 C ATOM 66 CG LEU A 4 4.298 -0.650 -4.559 1.00 62.44 C ATOM 67 CD1 LEU A 4 3.852 0.779 -4.289 1.00 50.14 C ATOM 68 CD2 LEU A 4 5.627 -0.934 -3.876 1.00 3.25 C ATOM 0 H LEU A 4 3.080 -4.001 -3.064 1.00 4.24 H new ATOM 0 HA LEU A 4 2.411 -2.835 -5.679 1.00 14.15 H new ATOM 0 HB2 LEU A 4 2.261 -1.148 -4.133 1.00 30.54 H new ATOM 0 HB3 LEU A 4 3.422 -1.883 -3.045 1.00 30.54 H new ATOM 0 HG LEU A 4 4.432 -0.770 -5.634 1.00 62.44 H new ATOM 0 HD11 LEU A 4 4.623 1.471 -4.628 1.00 50.14 H new ATOM 0 HD12 LEU A 4 2.924 0.978 -4.825 1.00 50.14 H new ATOM 0 HD13 LEU A 4 3.689 0.913 -3.220 1.00 50.14 H new ATOM 0 HD21 LEU A 4 6.374 -0.219 -4.221 1.00 3.25 H new ATOM 0 HD22 LEU A 4 5.508 -0.842 -2.796 1.00 3.25 H new ATOM 0 HD23 LEU A 4 5.953 -1.945 -4.121 1.00 3.25 H new ATOM 80 N THR A 5 5.269 -4.114 -4.823 1.00 72.32 N ATOM 81 CA THR A 5 6.584 -4.507 -5.312 1.00 1.25 C ATOM 82 C THR A 5 6.472 -5.346 -6.580 1.00 31.42 C ATOM 83 O THR A 5 7.019 -5.005 -7.629 1.00 23.20 O ATOM 84 CB THR A 5 7.363 -5.305 -4.249 1.00 75.33 C ATOM 85 OG1 THR A 5 8.113 -4.413 -3.418 1.00 23.11 O ATOM 86 CG2 THR A 5 8.304 -6.305 -4.906 1.00 41.43 C ATOM 0 H THR A 5 5.008 -4.534 -3.931 1.00 72.32 H new ATOM 0 HA THR A 5 7.125 -3.588 -5.535 1.00 1.25 H new ATOM 0 HB THR A 5 6.644 -5.852 -3.638 1.00 75.33 H new ATOM 0 HG1 THR A 5 8.604 -4.928 -2.744 1.00 23.11 H new ATOM 0 HG21 THR A 5 8.843 -6.857 -4.136 1.00 41.43 H new ATOM 0 HG22 THR A 5 7.727 -7.001 -5.515 1.00 41.43 H new ATOM 0 HG23 THR A 5 9.016 -5.774 -5.538 1.00 41.43 H new ATOM 94 N PRO A 6 5.746 -6.470 -6.485 1.00 1.53 N ATOM 95 CA PRO A 6 5.544 -7.380 -7.615 1.00 21.21 C ATOM 96 C PRO A 6 4.648 -6.777 -8.692 1.00 64.41 C ATOM 97 O PRO A 6 4.718 -7.162 -9.860 1.00 40.14 O ATOM 98 CB PRO A 6 4.867 -8.596 -6.977 1.00 35.44 C ATOM 99 CG PRO A 6 4.193 -8.058 -5.761 1.00 64.23 C ATOM 100 CD PRO A 6 5.067 -6.938 -5.265 1.00 52.34 C ATOM 0 HA PRO A 6 6.481 -7.614 -8.121 1.00 21.21 H new ATOM 0 HB2 PRO A 6 4.149 -9.053 -7.658 1.00 35.44 H new ATOM 0 HB3 PRO A 6 5.595 -9.365 -6.719 1.00 35.44 H new ATOM 0 HG2 PRO A 6 3.192 -7.697 -5.997 1.00 64.23 H new ATOM 0 HG3 PRO A 6 4.082 -8.832 -5.002 1.00 64.23 H new ATOM 0 HD2 PRO A 6 4.480 -6.145 -4.802 1.00 52.34 H new ATOM 0 HD3 PRO A 6 5.779 -7.285 -4.517 1.00 52.34 H new ATOM 108 N LEU A 7 3.808 -5.829 -8.293 1.00 21.35 N ATOM 109 CA LEU A 7 2.898 -5.172 -9.225 1.00 72.14 C ATOM 110 C LEU A 7 3.556 -3.949 -9.857 1.00 45.14 C ATOM 111 O LEU A 7 3.107 -3.456 -10.892 1.00 51.41 O ATOM 112 CB LEU A 7 1.613 -4.757 -8.507 1.00 50.45 C ATOM 113 CG LEU A 7 0.529 -4.124 -9.381 1.00 14.24 C ATOM 114 CD1 LEU A 7 -0.827 -4.742 -9.079 1.00 34.12 C ATOM 115 CD2 LEU A 7 0.489 -2.617 -9.173 1.00 4.22 C ATOM 0 H LEU A 7 3.738 -5.498 -7.331 1.00 21.35 H new ATOM 0 HA LEU A 7 2.653 -5.881 -10.016 1.00 72.14 H new ATOM 0 HB2 LEU A 7 1.192 -5.637 -8.021 1.00 50.45 H new ATOM 0 HB3 LEU A 7 1.873 -4.051 -7.718 1.00 50.45 H new ATOM 0 HG LEU A 7 0.770 -4.320 -10.426 1.00 14.24 H new ATOM 0 HD11 LEU A 7 -1.586 -4.280 -9.710 1.00 34.12 H new ATOM 0 HD12 LEU A 7 -0.792 -5.813 -9.279 1.00 34.12 H new ATOM 0 HD13 LEU A 7 -1.077 -4.577 -8.031 1.00 34.12 H new ATOM 0 HD21 LEU A 7 -0.288 -2.183 -9.803 1.00 4.22 H new ATOM 0 HD22 LEU A 7 0.272 -2.400 -8.127 1.00 4.22 H new ATOM 0 HD23 LEU A 7 1.454 -2.187 -9.440 1.00 4.22 H new ATOM 127 N ALA A 8 4.625 -3.468 -9.231 1.00 64.32 N ATOM 128 CA ALA A 8 5.348 -2.307 -9.735 1.00 74.44 C ATOM 129 C ALA A 8 5.881 -2.561 -11.141 1.00 12.33 C ATOM 130 O ALA A 8 6.187 -1.625 -11.879 1.00 64.31 O ATOM 131 CB ALA A 8 6.486 -1.945 -8.793 1.00 52.52 C ATOM 0 H ALA A 8 5.010 -3.865 -8.374 1.00 64.32 H new ATOM 0 HA ALA A 8 4.653 -1.469 -9.785 1.00 74.44 H new ATOM 0 HB1 ALA A 8 7.018 -1.076 -9.181 1.00 52.52 H new ATOM 0 HB2 ALA A 8 6.083 -1.713 -7.807 1.00 52.52 H new ATOM 0 HB3 ALA A 8 7.175 -2.786 -8.714 1.00 52.52 H new ATOM 137 N LYS A 9 5.993 -3.834 -11.505 1.00 54.43 N ATOM 138 CA LYS A 9 6.489 -4.212 -12.823 1.00 4.02 C ATOM 139 C LYS A 9 5.437 -5.000 -13.596 1.00 20.15 C ATOM 140 O LYS A 9 5.424 -4.994 -14.827 1.00 15.54 O ATOM 141 CB LYS A 9 7.767 -5.044 -12.689 1.00 2.30 C ATOM 142 CG LYS A 9 7.540 -6.416 -12.079 1.00 2.15 C ATOM 143 CD LYS A 9 8.833 -7.014 -11.552 1.00 3.21 C ATOM 144 CE LYS A 9 9.771 -7.400 -12.685 1.00 31.04 C ATOM 145 NZ LYS A 9 11.092 -6.722 -12.566 1.00 51.11 N ATOM 0 H LYS A 9 5.747 -4.622 -10.905 1.00 54.43 H new ATOM 0 HA LYS A 9 6.712 -3.299 -13.375 1.00 4.02 H new ATOM 0 HB2 LYS A 9 8.217 -5.164 -13.674 1.00 2.30 H new ATOM 0 HB3 LYS A 9 8.483 -4.497 -12.076 1.00 2.30 H new ATOM 0 HG2 LYS A 9 6.817 -6.339 -11.267 1.00 2.15 H new ATOM 0 HG3 LYS A 9 7.109 -7.081 -12.828 1.00 2.15 H new ATOM 0 HD2 LYS A 9 9.327 -6.296 -10.898 1.00 3.21 H new ATOM 0 HD3 LYS A 9 8.609 -7.893 -10.948 1.00 3.21 H new ATOM 0 HE2 LYS A 9 9.916 -8.480 -12.685 1.00 31.04 H new ATOM 0 HE3 LYS A 9 9.314 -7.140 -13.640 1.00 31.04 H new ATOM 0 HZ1 LYS A 9 11.703 -7.011 -13.357 1.00 51.11 H new ATOM 0 HZ2 LYS A 9 10.957 -5.691 -12.592 1.00 51.11 H new ATOM 0 HZ3 LYS A 9 11.540 -6.990 -11.666 1.00 51.11 H new ATOM 159 N ILE A 10 4.555 -5.675 -12.866 1.00 15.11 N ATOM 160 CA ILE A 10 3.497 -6.465 -13.484 1.00 22.21 C ATOM 161 C ILE A 10 2.672 -5.619 -14.449 1.00 11.20 C ATOM 162 O ILE A 10 2.081 -6.139 -15.395 1.00 24.21 O ATOM 163 CB ILE A 10 2.561 -7.077 -12.426 1.00 31.23 C ATOM 164 CG1 ILE A 10 2.137 -8.487 -12.843 1.00 14.42 C ATOM 165 CG2 ILE A 10 1.341 -6.191 -12.221 1.00 53.45 C ATOM 166 CD1 ILE A 10 3.277 -9.481 -12.861 1.00 5.43 C ATOM 0 H ILE A 10 4.552 -5.691 -11.846 1.00 15.11 H new ATOM 0 HA ILE A 10 3.984 -7.270 -14.035 1.00 22.21 H new ATOM 0 HB ILE A 10 3.100 -7.144 -11.481 1.00 31.23 H new ATOM 0 HG12 ILE A 10 1.366 -8.843 -12.159 1.00 14.42 H new ATOM 0 HG13 ILE A 10 1.688 -8.444 -13.835 1.00 14.42 H new ATOM 0 HG21 ILE A 10 0.689 -6.637 -11.470 1.00 53.45 H new ATOM 0 HG22 ILE A 10 1.660 -5.205 -11.884 1.00 53.45 H new ATOM 0 HG23 ILE A 10 0.799 -6.095 -13.162 1.00 53.45 H new ATOM 0 HD11 ILE A 10 2.903 -10.458 -13.165 1.00 5.43 H new ATOM 0 HD12 ILE A 10 4.039 -9.148 -13.566 1.00 5.43 H new ATOM 0 HD13 ILE A 10 3.712 -9.554 -11.864 1.00 5.43 H new ATOM 178 N ILE A 11 2.639 -4.314 -14.203 1.00 45.23 N ATOM 179 CA ILE A 11 1.889 -3.396 -15.051 1.00 65.15 C ATOM 180 C ILE A 11 2.457 -3.367 -16.466 1.00 2.31 C ATOM 181 O ILE A 11 1.817 -2.870 -17.392 1.00 14.04 O ATOM 182 CB ILE A 11 1.896 -1.967 -14.478 1.00 11.33 C ATOM 183 CG1 ILE A 11 3.235 -1.285 -14.765 1.00 72.33 C ATOM 184 CG2 ILE A 11 1.620 -1.994 -12.982 1.00 10.44 C ATOM 185 CD1 ILE A 11 4.418 -1.984 -14.132 1.00 14.32 C ATOM 0 H ILE A 11 3.123 -3.868 -13.423 1.00 45.23 H new ATOM 0 HA ILE A 11 0.862 -3.761 -15.081 1.00 65.15 H new ATOM 0 HB ILE A 11 1.106 -1.394 -14.963 1.00 11.33 H new ATOM 0 HG12 ILE A 11 3.386 -1.238 -15.844 1.00 72.33 H new ATOM 0 HG13 ILE A 11 3.195 -0.257 -14.404 1.00 72.33 H new ATOM 0 HG21 ILE A 11 1.628 -0.976 -12.592 1.00 10.44 H new ATOM 0 HG22 ILE A 11 0.644 -2.444 -12.800 1.00 10.44 H new ATOM 0 HG23 ILE A 11 2.390 -2.581 -12.481 1.00 10.44 H new ATOM 0 HD11 ILE A 11 5.333 -1.445 -14.378 1.00 14.32 H new ATOM 0 HD12 ILE A 11 4.290 -2.008 -13.050 1.00 14.32 H new ATOM 0 HD13 ILE A 11 4.484 -3.004 -14.512 1.00 14.32 H new ATOM 197 N ALA A 12 3.662 -3.905 -16.626 1.00 34.21 N ATOM 198 CA ALA A 12 4.315 -3.944 -17.928 1.00 21.10 C ATOM 199 C ALA A 12 4.624 -5.379 -18.344 1.00 61.51 C ATOM 200 O ALA A 12 4.705 -5.686 -19.533 1.00 63.12 O ATOM 201 CB ALA A 12 5.589 -3.113 -17.905 1.00 72.21 C ATOM 0 H ALA A 12 4.206 -4.320 -15.869 1.00 34.21 H new ATOM 0 HA ALA A 12 3.631 -3.519 -18.663 1.00 21.10 H new ATOM 0 HB1 ALA A 12 6.066 -3.151 -18.884 1.00 72.21 H new ATOM 0 HB2 ALA A 12 5.345 -2.079 -17.661 1.00 72.21 H new ATOM 0 HB3 ALA A 12 6.270 -3.512 -17.154 1.00 72.21 H new