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+ -176:sc= -0.137 (180deg=-0.229) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -57:sc= 0.128 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 5.003 -8.774 1.018 1.00 3.25 N ATOM 2 CA ARG A 1 5.226 -9.160 -0.370 1.00 74.21 C ATOM 3 C ARG A 1 3.967 -8.936 -1.205 1.00 41.41 C ATOM 4 O ARG A 1 4.001 -9.025 -2.432 1.00 14.30 O ATOM 5 CB ARG A 1 5.650 -10.627 -0.453 1.00 24.25 C ATOM 6 CG ARG A 1 7.108 -10.819 -0.842 1.00 33.23 C ATOM 7 CD ARG A 1 7.746 -11.959 -0.064 1.00 45.24 C ATOM 8 NE ARG A 1 8.312 -11.506 1.204 1.00 22.42 N ATOM 9 CZ ARG A 1 8.639 -12.327 2.197 1.00 4.12 C ATOM 10 NH1 ARG A 1 8.459 -13.635 2.068 1.00 14.31 N ATOM 11 NH2 ARG A 1 9.149 -11.840 3.321 1.00 41.41 N ATOM 0 H1 ARG A 1 5.890 -8.870 1.552 1.00 3.25 H new ATOM 0 H2 ARG A 1 4.682 -7.786 1.056 1.00 3.25 H new ATOM 0 H3 ARG A 1 4.278 -9.390 1.437 1.00 3.25 H new ATOM 0 HA ARG A 1 6.024 -8.535 -0.770 1.00 74.21 H new ATOM 0 HB2 ARG A 1 5.475 -11.102 0.512 1.00 24.25 H new ATOM 0 HB3 ARG A 1 5.019 -11.138 -1.180 1.00 24.25 H new ATOM 0 HG2 ARG A 1 7.177 -11.023 -1.911 1.00 33.23 H new ATOM 0 HG3 ARG A 1 7.660 -9.897 -0.657 1.00 33.23 H new ATOM 0 HD2 ARG A 1 7.000 -12.730 0.127 1.00 45.24 H new ATOM 0 HD3 ARG A 1 8.530 -12.416 -0.668 1.00 45.24 H new ATOM 0 HE ARG A 1 8.465 -10.506 1.335 1.00 22.42 H new ATOM 0 HH11 ARG A 1 8.069 -14.013 1.205 1.00 14.31 H new ATOM 0 HH12 ARG A 1 8.711 -14.262 2.832 1.00 14.31 H new ATOM 0 HH21 ARG A 1 9.290 -10.835 3.424 1.00 41.41 H new ATOM 0 HH22 ARG A 1 9.400 -12.471 4.083 1.00 41.41 H new ATOM 25 N MET A 2 2.861 -8.646 -0.530 1.00 31.30 N ATOM 26 CA MET A 2 1.592 -8.408 -1.210 1.00 3.14 C ATOM 27 C MET A 2 1.704 -7.232 -2.175 1.00 32.23 C ATOM 28 O MET A 2 0.880 -7.076 -3.076 1.00 74.43 O ATOM 29 CB MET A 2 0.484 -8.142 -0.189 1.00 3.41 C ATOM 30 CG MET A 2 -0.642 -9.162 -0.234 1.00 55.14 C ATOM 31 SD MET A 2 -1.904 -8.859 1.017 1.00 11.11 S ATOM 32 CE MET A 2 -2.993 -10.254 0.745 1.00 21.10 C ATOM 0 H MET A 2 2.816 -8.570 0.486 1.00 31.30 H new ATOM 0 HA MET A 2 1.342 -9.301 -1.782 1.00 3.14 H new ATOM 0 HB2 MET A 2 0.917 -8.135 0.811 1.00 3.41 H new ATOM 0 HB3 MET A 2 0.071 -7.149 -0.364 1.00 3.41 H new ATOM 0 HG2 MET A 2 -1.103 -9.145 -1.221 1.00 55.14 H new ATOM 0 HG3 MET A 2 -0.228 -10.161 -0.093 1.00 55.14 H new ATOM 0 HE1 MET A 2 -3.826 -10.207 1.446 1.00 21.10 H new ATOM 0 HE2 MET A 2 -3.375 -10.224 -0.275 1.00 21.10 H new ATOM 0 HE3 MET A 2 -2.441 -11.182 0.899 1.00 21.10 H new ATOM 42 N LEU A 3 2.728 -6.408 -1.980 1.00 22.31 N ATOM 43 CA LEU A 3 2.948 -5.246 -2.833 1.00 71.35 C ATOM 44 C LEU A 3 4.060 -5.514 -3.842 1.00 74.20 C ATOM 45 O LEU A 3 4.406 -4.646 -4.646 1.00 2.13 O ATOM 46 CB LEU A 3 3.297 -4.023 -1.983 1.00 44.15 C ATOM 47 CG LEU A 3 2.116 -3.277 -1.362 1.00 5.43 C ATOM 48 CD1 LEU A 3 2.574 -2.455 -0.167 1.00 2.01 C ATOM 49 CD2 LEU A 3 1.443 -2.389 -2.397 1.00 15.10 C ATOM 0 H LEU A 3 3.419 -6.523 -1.238 1.00 22.31 H new ATOM 0 HA LEU A 3 2.027 -5.048 -3.381 1.00 71.35 H new ATOM 0 HB2 LEU A 3 3.962 -4.341 -1.180 1.00 44.15 H new ATOM 0 HB3 LEU A 3 3.858 -3.323 -2.603 1.00 44.15 H new ATOM 0 HG LEU A 3 1.388 -4.011 -1.015 1.00 5.43 H new ATOM 0 HD11 LEU A 3 1.720 -1.931 0.263 1.00 2.01 H new ATOM 0 HD12 LEU A 3 3.010 -3.115 0.583 1.00 2.01 H new ATOM 0 HD13 LEU A 3 3.321 -1.729 -0.489 1.00 2.01 H new ATOM 0 HD21 LEU A 3 0.605 -1.866 -1.937 1.00 15.10 H new ATOM 0 HD22 LEU A 3 2.162 -1.662 -2.775 1.00 15.10 H new ATOM 0 HD23 LEU A 3 1.080 -3.002 -3.222 1.00 15.10 H new ATOM 61 N LEU A 4 4.614 -6.719 -3.798 1.00 4.24 N ATOM 62 CA LEU A 4 5.687 -7.103 -4.710 1.00 14.15 C ATOM 63 C LEU A 4 5.214 -8.176 -5.685 1.00 1.42 C ATOM 64 O LEU A 4 5.787 -8.348 -6.762 1.00 3.24 O ATOM 65 CB LEU A 4 6.896 -7.611 -3.922 1.00 30.54 C ATOM 66 CG LEU A 4 7.881 -6.545 -3.441 1.00 62.44 C ATOM 67 CD1 LEU A 4 8.654 -5.966 -4.616 1.00 50.14 C ATOM 68 CD2 LEU A 4 7.149 -5.444 -2.688 1.00 3.25 C ATOM 0 H LEU A 4 4.339 -7.449 -3.140 1.00 4.24 H new ATOM 0 HA LEU A 4 5.978 -6.221 -5.281 1.00 14.15 H new ATOM 0 HB2 LEU A 4 6.533 -8.160 -3.053 1.00 30.54 H new ATOM 0 HB3 LEU A 4 7.438 -8.322 -4.545 1.00 30.54 H new ATOM 0 HG LEU A 4 8.591 -7.013 -2.760 1.00 62.44 H new ATOM 0 HD11 LEU A 4 9.350 -5.209 -4.256 1.00 50.14 H new ATOM 0 HD12 LEU A 4 9.208 -6.761 -5.114 1.00 50.14 H new ATOM 0 HD13 LEU A 4 7.958 -5.512 -5.321 1.00 50.14 H new ATOM 0 HD21 LEU A 4 7.865 -4.694 -2.353 1.00 3.25 H new ATOM 0 HD22 LEU A 4 6.417 -4.977 -3.347 1.00 3.25 H new ATOM 0 HD23 LEU A 4 6.640 -5.871 -1.824 1.00 3.25 H new ATOM 80 N THR A 5 4.163 -8.894 -5.303 1.00 72.32 N ATOM 81 CA THR A 5 3.611 -9.949 -6.145 1.00 1.25 C ATOM 82 C THR A 5 2.852 -9.366 -7.330 1.00 31.42 C ATOM 83 O THR A 5 3.192 -9.598 -8.491 1.00 23.20 O ATOM 84 CB THR A 5 2.668 -10.868 -5.346 1.00 75.33 C ATOM 85 OG1 THR A 5 2.477 -10.347 -4.026 1.00 23.11 O ATOM 86 CG2 THR A 5 3.227 -12.280 -5.264 1.00 41.43 C ATOM 0 H THR A 5 3.677 -8.765 -4.416 1.00 72.32 H new ATOM 0 HA THR A 5 4.454 -10.535 -6.511 1.00 1.25 H new ATOM 0 HB THR A 5 1.709 -10.904 -5.864 1.00 75.33 H new ATOM 0 HG1 THR A 5 3.347 -10.244 -3.586 1.00 23.11 H new ATOM 0 HG21 THR A 5 2.543 -12.910 -4.695 1.00 41.43 H new ATOM 0 HG22 THR A 5 3.341 -12.685 -6.269 1.00 41.43 H new ATOM 0 HG23 THR A 5 4.198 -12.259 -4.769 1.00 41.43 H new ATOM 94 N PRO A 6 1.798 -8.590 -7.036 1.00 1.53 N ATOM 95 CA PRO A 6 0.970 -7.956 -8.066 1.00 21.21 C ATOM 96 C PRO A 6 1.709 -6.843 -8.801 1.00 64.41 C ATOM 97 O PRO A 6 1.312 -6.437 -9.894 1.00 40.14 O ATOM 98 CB PRO A 6 -0.205 -7.382 -7.272 1.00 35.44 C ATOM 99 CG PRO A 6 0.331 -7.174 -5.897 1.00 64.23 C ATOM 100 CD PRO A 6 1.336 -8.270 -5.675 1.00 52.34 C ATOM 0 HA PRO A 6 0.675 -8.662 -8.842 1.00 21.21 H new ATOM 0 HB2 PRO A 6 -0.556 -6.446 -7.706 1.00 35.44 H new ATOM 0 HB3 PRO A 6 -1.052 -8.068 -7.267 1.00 35.44 H new ATOM 0 HG2 PRO A 6 0.796 -6.193 -5.804 1.00 64.23 H new ATOM 0 HG3 PRO A 6 -0.467 -7.220 -5.156 1.00 64.23 H new ATOM 0 HD2 PRO A 6 2.157 -7.939 -5.039 1.00 52.34 H new ATOM 0 HD3 PRO A 6 0.886 -9.136 -5.190 1.00 52.34 H new ATOM 108 N LEU A 7 2.786 -6.354 -8.197 1.00 21.35 N ATOM 109 CA LEU A 7 3.582 -5.289 -8.795 1.00 72.14 C ATOM 110 C LEU A 7 4.963 -5.798 -9.193 1.00 45.14 C ATOM 111 O LEU A 7 5.834 -5.021 -9.583 1.00 51.41 O ATOM 112 CB LEU A 7 3.719 -4.119 -7.818 1.00 50.45 C ATOM 113 CG LEU A 7 2.652 -3.030 -7.923 1.00 14.24 C ATOM 114 CD1 LEU A 7 1.673 -3.130 -6.763 1.00 34.12 C ATOM 115 CD2 LEU A 7 3.297 -1.651 -7.959 1.00 4.22 C ATOM 0 H LEU A 7 3.128 -6.679 -7.293 1.00 21.35 H new ATOM 0 HA LEU A 7 3.069 -4.947 -9.694 1.00 72.14 H new ATOM 0 HB2 LEU A 7 3.706 -4.516 -6.803 1.00 50.45 H new ATOM 0 HB3 LEU A 7 4.696 -3.659 -7.968 1.00 50.45 H new ATOM 0 HG LEU A 7 2.102 -3.176 -8.852 1.00 14.24 H new ATOM 0 HD11 LEU A 7 0.920 -2.347 -6.854 1.00 34.12 H new ATOM 0 HD12 LEU A 7 1.186 -4.105 -6.781 1.00 34.12 H new ATOM 0 HD13 LEU A 7 2.210 -3.010 -5.822 1.00 34.12 H new ATOM 0 HD21 LEU A 7 2.522 -0.889 -8.034 1.00 4.22 H new ATOM 0 HD22 LEU A 7 3.873 -1.495 -7.047 1.00 4.22 H new ATOM 0 HD23 LEU A 7 3.959 -1.581 -8.822 1.00 4.22 H new ATOM 127 N ALA A 8 5.155 -7.109 -9.095 1.00 64.32 N ATOM 128 CA ALA A 8 6.430 -7.724 -9.449 1.00 74.44 C ATOM 129 C ALA A 8 6.934 -7.205 -10.792 1.00 12.33 C ATOM 130 O ALA A 8 7.950 -6.512 -10.859 1.00 64.31 O ATOM 131 CB ALA A 8 6.293 -9.239 -9.485 1.00 52.52 C ATOM 0 H ALA A 8 4.445 -7.766 -8.774 1.00 64.32 H new ATOM 0 HA ALA A 8 7.160 -7.454 -8.686 1.00 74.44 H new ATOM 0 HB1 ALA A 8 7.252 -9.685 -9.750 1.00 52.52 H new ATOM 0 HB2 ALA A 8 5.984 -9.600 -8.504 1.00 52.52 H new ATOM 0 HB3 ALA A 8 5.545 -9.519 -10.227 1.00 52.52 H new ATOM 137 N LYS A 9 6.219 -7.544 -11.859 1.00 54.43 N ATOM 138 CA LYS A 9 6.594 -7.111 -13.200 1.00 4.02 C ATOM 139 C LYS A 9 5.398 -7.171 -14.145 1.00 20.15 C ATOM 140 O LYS A 9 5.543 -7.492 -15.326 1.00 15.54 O ATOM 141 CB LYS A 9 7.728 -7.985 -13.741 1.00 2.30 C ATOM 142 CG LYS A 9 8.349 -7.452 -15.021 1.00 2.15 C ATOM 143 CD LYS A 9 8.134 -8.406 -16.184 1.00 3.21 C ATOM 144 CE LYS A 9 9.293 -9.381 -16.326 1.00 31.04 C ATOM 145 NZ LYS A 9 8.929 -10.747 -15.856 1.00 51.11 N ATOM 0 H LYS A 9 5.376 -8.117 -11.821 1.00 54.43 H new ATOM 0 HA LYS A 9 6.936 -6.078 -13.139 1.00 4.02 H new ATOM 0 HB2 LYS A 9 8.503 -8.072 -12.980 1.00 2.30 H new ATOM 0 HB3 LYS A 9 7.346 -8.989 -13.923 1.00 2.30 H new ATOM 0 HG2 LYS A 9 7.915 -6.481 -15.260 1.00 2.15 H new ATOM 0 HG3 LYS A 9 9.417 -7.295 -14.870 1.00 2.15 H new ATOM 0 HD2 LYS A 9 7.207 -8.960 -16.035 1.00 3.21 H new ATOM 0 HD3 LYS A 9 8.021 -7.837 -17.107 1.00 3.21 H new ATOM 0 HE2 LYS A 9 9.603 -9.427 -17.370 1.00 31.04 H new ATOM 0 HE3 LYS A 9 10.147 -9.016 -15.755 1.00 31.04 H new ATOM 0 HZ1 LYS A 9 9.745 -11.382 -15.969 1.00 51.11 H new ATOM 0 HZ2 LYS A 9 8.657 -10.708 -14.853 1.00 51.11 H new ATOM 0 HZ3 LYS A 9 8.131 -11.106 -16.417 1.00 51.11 H new ATOM 159 N ILE A 10 4.218 -6.860 -13.619 1.00 15.11 N ATOM 160 CA ILE A 10 2.998 -6.875 -14.417 1.00 22.21 C ATOM 161 C ILE A 10 2.308 -5.517 -14.392 1.00 11.20 C ATOM 162 O ILE A 10 1.233 -5.344 -14.967 1.00 24.21 O ATOM 163 CB ILE A 10 2.013 -7.949 -13.918 1.00 31.23 C ATOM 164 CG1 ILE A 10 1.474 -7.575 -12.536 1.00 14.42 C ATOM 165 CG2 ILE A 10 2.689 -9.312 -13.877 1.00 53.45 C ATOM 166 CD1 ILE A 10 1.287 -8.762 -11.618 1.00 5.43 C ATOM 0 H ILE A 10 4.081 -6.595 -12.644 1.00 15.11 H new ATOM 0 HA ILE A 10 3.292 -7.111 -15.440 1.00 22.21 H new ATOM 0 HB ILE A 10 1.175 -8.002 -14.613 1.00 31.23 H new ATOM 0 HG12 ILE A 10 2.159 -6.868 -12.067 1.00 14.42 H new ATOM 0 HG13 ILE A 10 0.519 -7.063 -12.654 1.00 14.42 H new ATOM 0 HG21 ILE A 10 1.979 -10.060 -13.522 1.00 53.45 H new ATOM 0 HG22 ILE A 10 3.029 -9.580 -14.877 1.00 53.45 H new ATOM 0 HG23 ILE A 10 3.544 -9.274 -13.202 1.00 53.45 H new ATOM 0 HD11 ILE A 10 0.902 -8.421 -10.657 1.00 5.43 H new ATOM 0 HD12 ILE A 10 0.579 -9.460 -12.065 1.00 5.43 H new ATOM 0 HD13 ILE A 10 2.244 -9.261 -11.469 1.00 5.43 H new ATOM 178 N ILE A 11 2.933 -4.553 -13.723 1.00 45.23 N ATOM 179 CA ILE A 11 2.380 -3.208 -13.626 1.00 65.15 C ATOM 180 C ILE A 11 2.354 -2.525 -14.989 1.00 2.31 C ATOM 181 O ILE A 11 1.427 -1.779 -15.304 1.00 14.04 O ATOM 182 CB ILE A 11 3.185 -2.338 -12.644 1.00 11.33 C ATOM 183 CG1 ILE A 11 4.650 -2.258 -13.080 1.00 72.33 C ATOM 184 CG2 ILE A 11 3.077 -2.895 -11.232 1.00 10.44 C ATOM 185 CD1 ILE A 11 5.597 -1.904 -11.956 1.00 14.32 C ATOM 0 H ILE A 11 3.823 -4.679 -13.240 1.00 45.23 H new ATOM 0 HA ILE A 11 1.360 -3.312 -13.255 1.00 65.15 H new ATOM 0 HB ILE A 11 2.769 -1.331 -12.650 1.00 11.33 H new ATOM 0 HG12 ILE A 11 4.947 -3.217 -13.506 1.00 72.33 H new ATOM 0 HG13 ILE A 11 4.745 -1.515 -13.872 1.00 72.33 H new ATOM 0 HG21 ILE A 11 3.651 -2.269 -10.549 1.00 10.44 H new ATOM 0 HG22 ILE A 11 2.032 -2.904 -10.923 1.00 10.44 H new ATOM 0 HG23 ILE A 11 3.470 -3.911 -11.211 1.00 10.44 H new ATOM 0 HD11 ILE A 11 6.617 -1.865 -12.338 1.00 14.32 H new ATOM 0 HD12 ILE A 11 5.326 -0.931 -11.545 1.00 14.32 H new ATOM 0 HD13 ILE A 11 5.531 -2.660 -11.173 1.00 14.32 H new ATOM 197 N ALA A 12 3.378 -2.786 -15.796 1.00 34.21 N ATOM 198 CA ALA A 12 3.471 -2.199 -17.126 1.00 21.10 C ATOM 199 C ALA A 12 3.943 -3.228 -18.148 1.00 61.51 C ATOM 200 O ALA A 12 3.463 -3.257 -19.282 1.00 63.12 O ATOM 201 CB ALA A 12 4.408 -1.000 -17.110 1.00 72.21 C ATOM 0 H ALA A 12 4.154 -3.400 -15.551 1.00 34.21 H new ATOM 0 HA ALA A 12 2.476 -1.864 -17.419 1.00 21.10 H new ATOM 0 HB1 ALA A 12 4.468 -0.572 -18.110 1.00 72.21 H new ATOM 0 HB2 ALA A 12 4.028 -0.250 -16.416 1.00 72.21 H new ATOM 0 HB3 ALA A 12 5.401 -1.318 -16.792 1.00 72.21 H new