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+ -179:sc= -0.141 (180deg=-0.144) USER MOD Single : A 2 MET CE :methyl -160:sc= -0.0206 (180deg=-0.208) 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 8.058 -2.573 0.433 1.00 3.25 N ATOM 2 CA ARG A 1 8.498 -2.833 -0.933 1.00 74.21 C ATOM 3 C ARG A 1 7.883 -4.124 -1.466 1.00 41.41 C ATOM 4 O ARG A 1 8.043 -4.460 -2.639 1.00 14.30 O ATOM 5 CB ARG A 1 10.024 -2.920 -0.992 1.00 24.25 C ATOM 6 CG ARG A 1 10.652 -1.951 -1.979 1.00 33.23 C ATOM 7 CD ARG A 1 12.107 -1.672 -1.638 1.00 45.24 C ATOM 8 NE ARG A 1 12.668 -0.602 -2.459 1.00 22.42 N ATOM 9 CZ ARG A 1 13.945 -0.241 -2.424 1.00 4.12 C ATOM 10 NH1 ARG A 1 14.790 -0.861 -1.612 1.00 14.31 N ATOM 11 NH2 ARG A 1 14.380 0.743 -3.201 1.00 41.41 N ATOM 0 H1 ARG A 1 8.475 -1.681 0.768 1.00 3.25 H new ATOM 0 H2 ARG A 1 7.021 -2.500 0.456 1.00 3.25 H new ATOM 0 H3 ARG A 1 8.364 -3.352 1.050 1.00 3.25 H new ATOM 0 HA ARG A 1 8.164 -2.006 -1.559 1.00 74.21 H new ATOM 0 HB2 ARG A 1 10.429 -2.727 0.001 1.00 24.25 H new ATOM 0 HB3 ARG A 1 10.311 -3.936 -1.261 1.00 24.25 H new ATOM 0 HG2 ARG A 1 10.586 -2.362 -2.986 1.00 33.23 H new ATOM 0 HG3 ARG A 1 10.092 -1.016 -1.979 1.00 33.23 H new ATOM 0 HD2 ARG A 1 12.187 -1.400 -0.585 1.00 45.24 H new ATOM 0 HD3 ARG A 1 12.692 -2.581 -1.778 1.00 45.24 H new ATOM 0 HE ARG A 1 12.044 -0.105 -3.094 1.00 22.42 H new ATOM 0 HH11 ARG A 1 14.459 -1.617 -1.013 1.00 14.31 H new ATOM 0 HH12 ARG A 1 15.771 -0.582 -1.587 1.00 14.31 H new ATOM 0 HH21 ARG A 1 13.733 1.223 -3.826 1.00 41.41 H new ATOM 0 HH22 ARG A 1 15.362 1.019 -3.173 1.00 41.41 H new ATOM 25 N MET A 2 7.180 -4.842 -0.597 1.00 31.30 N ATOM 26 CA MET A 2 6.540 -6.095 -0.980 1.00 3.14 C ATOM 27 C MET A 2 5.326 -5.836 -1.867 1.00 32.23 C ATOM 28 O MET A 2 4.743 -6.767 -2.424 1.00 74.43 O ATOM 29 CB MET A 2 6.120 -6.880 0.264 1.00 3.41 C ATOM 30 CG MET A 2 6.357 -8.376 0.148 1.00 55.14 C ATOM 31 SD MET A 2 4.849 -9.291 -0.229 1.00 11.11 S ATOM 32 CE MET A 2 3.973 -9.155 1.328 1.00 21.10 C ATOM 0 H MET A 2 7.039 -4.578 0.378 1.00 31.30 H new ATOM 0 HA MET A 2 7.262 -6.685 -1.545 1.00 3.14 H new ATOM 0 HB2 MET A 2 6.668 -6.500 1.126 1.00 3.41 H new ATOM 0 HB3 MET A 2 5.062 -6.702 0.456 1.00 3.41 H new ATOM 0 HG2 MET A 2 7.096 -8.564 -0.631 1.00 55.14 H new ATOM 0 HG3 MET A 2 6.778 -8.747 1.082 1.00 55.14 H new ATOM 0 HE1 MET A 2 3.216 -9.937 1.389 1.00 21.10 H new ATOM 0 HE2 MET A 2 4.677 -9.266 2.153 1.00 21.10 H new ATOM 0 HE3 MET A 2 3.492 -8.179 1.391 1.00 21.10 H new ATOM 42 N LEU A 3 4.951 -4.569 -1.993 1.00 22.31 N ATOM 43 CA LEU A 3 3.806 -4.187 -2.813 1.00 71.35 C ATOM 44 C LEU A 3 4.261 -3.605 -4.147 1.00 74.20 C ATOM 45 O LEU A 3 3.493 -3.554 -5.108 1.00 2.13 O ATOM 46 CB LEU A 3 2.937 -3.171 -2.069 1.00 44.15 C ATOM 47 CG LEU A 3 1.928 -3.750 -1.076 1.00 5.43 C ATOM 48 CD1 LEU A 3 1.563 -2.716 -0.023 1.00 2.01 C ATOM 49 CD2 LEU A 3 0.683 -4.237 -1.803 1.00 15.10 C ATOM 0 H LEU A 3 5.423 -3.788 -1.538 1.00 22.31 H new ATOM 0 HA LEU A 3 3.217 -5.083 -3.011 1.00 71.35 H new ATOM 0 HB2 LEU A 3 3.593 -2.486 -1.532 1.00 44.15 H new ATOM 0 HB3 LEU A 3 2.393 -2.580 -2.806 1.00 44.15 H new ATOM 0 HG LEU A 3 2.388 -4.602 -0.575 1.00 5.43 H new ATOM 0 HD11 LEU A 3 0.844 -3.145 0.675 1.00 2.01 H new ATOM 0 HD12 LEU A 3 2.460 -2.416 0.519 1.00 2.01 H new ATOM 0 HD13 LEU A 3 1.123 -1.844 -0.507 1.00 2.01 H new ATOM 0 HD21 LEU A 3 -0.024 -4.646 -1.081 1.00 15.10 H new ATOM 0 HD22 LEU A 3 0.221 -3.403 -2.331 1.00 15.10 H new ATOM 0 HD23 LEU A 3 0.959 -5.011 -2.519 1.00 15.10 H new ATOM 61 N LEU A 4 5.513 -3.168 -4.199 1.00 4.24 N ATOM 62 CA LEU A 4 6.073 -2.590 -5.417 1.00 14.15 C ATOM 63 C LEU A 4 6.788 -3.653 -6.245 1.00 1.42 C ATOM 64 O LEU A 4 6.935 -3.514 -7.460 1.00 3.24 O ATOM 65 CB LEU A 4 7.043 -1.460 -5.070 1.00 30.54 C ATOM 66 CG LEU A 4 6.424 -0.071 -4.904 1.00 62.44 C ATOM 67 CD1 LEU A 4 5.937 0.459 -6.243 1.00 50.14 C ATOM 68 CD2 LEU A 4 5.285 -0.113 -3.896 1.00 3.25 C ATOM 0 H LEU A 4 6.161 -3.202 -3.412 1.00 4.24 H new ATOM 0 HA LEU A 4 5.252 -2.186 -6.009 1.00 14.15 H new ATOM 0 HB2 LEU A 4 7.556 -1.720 -4.144 1.00 30.54 H new ATOM 0 HB3 LEU A 4 7.802 -1.407 -5.851 1.00 30.54 H new ATOM 0 HG LEU A 4 7.190 0.606 -4.527 1.00 62.44 H new ATOM 0 HD11 LEU A 4 5.500 1.448 -6.106 1.00 50.14 H new ATOM 0 HD12 LEU A 4 6.777 0.526 -6.935 1.00 50.14 H new ATOM 0 HD13 LEU A 4 5.185 -0.217 -6.650 1.00 50.14 H new ATOM 0 HD21 LEU A 4 4.856 0.883 -3.790 1.00 3.25 H new ATOM 0 HD22 LEU A 4 4.517 -0.804 -4.244 1.00 3.25 H new ATOM 0 HD23 LEU A 4 5.665 -0.449 -2.931 1.00 3.25 H new ATOM 80 N THR A 5 7.229 -4.716 -5.580 1.00 72.32 N ATOM 81 CA THR A 5 7.927 -5.804 -6.254 1.00 1.25 C ATOM 82 C THR A 5 6.990 -6.564 -7.185 1.00 31.42 C ATOM 83 O THR A 5 7.228 -6.677 -8.388 1.00 23.20 O ATOM 84 CB THR A 5 8.541 -6.790 -5.242 1.00 75.33 C ATOM 85 OG1 THR A 5 9.863 -6.369 -4.889 1.00 23.11 O ATOM 86 CG2 THR A 5 8.588 -8.196 -5.819 1.00 41.43 C ATOM 0 H THR A 5 7.115 -4.847 -4.575 1.00 72.32 H new ATOM 0 HA THR A 5 8.728 -5.352 -6.839 1.00 1.25 H new ATOM 0 HB THR A 5 7.914 -6.801 -4.351 1.00 75.33 H new ATOM 0 HG1 THR A 5 10.246 -7.000 -4.244 1.00 23.11 H new ATOM 0 HG21 THR A 5 9.025 -8.875 -5.087 1.00 41.43 H new ATOM 0 HG22 THR A 5 7.577 -8.524 -6.060 1.00 41.43 H new ATOM 0 HG23 THR A 5 9.196 -8.198 -6.724 1.00 41.43 H new ATOM 94 N PRO A 6 5.899 -7.101 -6.619 1.00 1.53 N ATOM 95 CA PRO A 6 4.904 -7.860 -7.381 1.00 21.21 C ATOM 96 C PRO A 6 4.098 -6.975 -8.326 1.00 64.41 C ATOM 97 O PRO A 6 3.556 -7.448 -9.326 1.00 40.14 O ATOM 98 CB PRO A 6 3.997 -8.446 -6.295 1.00 35.44 C ATOM 99 CG PRO A 6 4.138 -7.516 -5.141 1.00 64.23 C ATOM 100 CD PRO A 6 5.552 -7.005 -5.191 1.00 52.34 C ATOM 0 HA PRO A 6 5.367 -8.611 -8.021 1.00 21.21 H new ATOM 0 HB2 PRO A 6 2.962 -8.504 -6.632 1.00 35.44 H new ATOM 0 HB3 PRO A 6 4.302 -9.458 -6.028 1.00 35.44 H new ATOM 0 HG2 PRO A 6 3.424 -6.696 -5.212 1.00 64.23 H new ATOM 0 HG3 PRO A 6 3.942 -8.029 -4.200 1.00 64.23 H new ATOM 0 HD2 PRO A 6 5.622 -5.979 -4.829 1.00 52.34 H new ATOM 0 HD3 PRO A 6 6.219 -7.607 -4.574 1.00 52.34 H new ATOM 108 N LEU A 7 4.025 -5.688 -8.005 1.00 21.35 N ATOM 109 CA LEU A 7 3.286 -4.735 -8.826 1.00 72.14 C ATOM 110 C LEU A 7 4.148 -4.225 -9.978 1.00 45.14 C ATOM 111 O LEU A 7 3.632 -3.795 -11.009 1.00 51.41 O ATOM 112 CB LEU A 7 2.807 -3.560 -7.974 1.00 50.45 C ATOM 113 CG LEU A 7 2.260 -2.353 -8.739 1.00 14.24 C ATOM 114 CD1 LEU A 7 0.937 -1.900 -8.144 1.00 34.12 C ATOM 115 CD2 LEU A 7 3.270 -1.215 -8.730 1.00 4.22 C ATOM 0 H LEU A 7 4.469 -5.280 -7.182 1.00 21.35 H new ATOM 0 HA LEU A 7 2.420 -5.249 -9.244 1.00 72.14 H new ATOM 0 HB2 LEU A 7 2.030 -3.920 -7.299 1.00 50.45 H new ATOM 0 HB3 LEU A 7 3.638 -3.225 -7.353 1.00 50.45 H new ATOM 0 HG LEU A 7 2.086 -2.649 -9.773 1.00 14.24 H new ATOM 0 HD11 LEU A 7 0.563 -1.041 -8.701 1.00 34.12 H new ATOM 0 HD12 LEU A 7 0.214 -2.713 -8.203 1.00 34.12 H new ATOM 0 HD13 LEU A 7 1.084 -1.620 -7.101 1.00 34.12 H new ATOM 0 HD21 LEU A 7 2.865 -0.365 -9.278 1.00 4.22 H new ATOM 0 HD22 LEU A 7 3.475 -0.919 -7.701 1.00 4.22 H new ATOM 0 HD23 LEU A 7 4.194 -1.545 -9.204 1.00 4.22 H new ATOM 127 N ALA A 8 5.463 -4.278 -9.794 1.00 64.32 N ATOM 128 CA ALA A 8 6.396 -3.826 -10.818 1.00 74.44 C ATOM 129 C ALA A 8 6.469 -4.820 -11.972 1.00 12.33 C ATOM 130 O ALA A 8 6.924 -4.485 -13.065 1.00 64.31 O ATOM 131 CB ALA A 8 7.777 -3.611 -10.216 1.00 52.52 C ATOM 0 H ALA A 8 5.906 -4.630 -8.945 1.00 64.32 H new ATOM 0 HA ALA A 8 6.032 -2.877 -11.213 1.00 74.44 H new ATOM 0 HB1 ALA A 8 8.464 -3.273 -10.992 1.00 52.52 H new ATOM 0 HB2 ALA A 8 7.718 -2.857 -9.431 1.00 52.52 H new ATOM 0 HB3 ALA A 8 8.140 -4.548 -9.793 1.00 52.52 H new ATOM 137 N LYS A 9 6.019 -6.045 -11.720 1.00 54.43 N ATOM 138 CA LYS A 9 6.032 -7.089 -12.739 1.00 4.02 C ATOM 139 C LYS A 9 4.708 -7.128 -13.496 1.00 20.15 C ATOM 140 O LYS A 9 4.539 -7.917 -14.426 1.00 15.54 O ATOM 141 CB LYS A 9 6.305 -8.452 -12.097 1.00 2.30 C ATOM 142 CG LYS A 9 6.625 -9.544 -13.102 1.00 2.15 C ATOM 143 CD LYS A 9 5.467 -10.516 -13.257 1.00 3.21 C ATOM 144 CE LYS A 9 5.568 -11.666 -12.266 1.00 31.04 C ATOM 145 NZ LYS A 9 4.721 -12.822 -12.669 1.00 51.11 N ATOM 0 H LYS A 9 5.641 -6.339 -10.819 1.00 54.43 H new ATOM 0 HA LYS A 9 6.828 -6.861 -13.448 1.00 4.02 H new ATOM 0 HB2 LYS A 9 7.138 -8.356 -11.400 1.00 2.30 H new ATOM 0 HB3 LYS A 9 5.434 -8.751 -11.514 1.00 2.30 H new ATOM 0 HG2 LYS A 9 6.856 -9.095 -14.068 1.00 2.15 H new ATOM 0 HG3 LYS A 9 7.515 -10.085 -12.781 1.00 2.15 H new ATOM 0 HD2 LYS A 9 4.525 -9.988 -13.109 1.00 3.21 H new ATOM 0 HD3 LYS A 9 5.455 -10.910 -14.273 1.00 3.21 H new ATOM 0 HE2 LYS A 9 6.607 -11.987 -12.187 1.00 31.04 H new ATOM 0 HE3 LYS A 9 5.265 -11.321 -11.277 1.00 31.04 H new ATOM 0 HZ1 LYS A 9 4.818 -13.584 -11.968 1.00 51.11 H new ATOM 0 HZ2 LYS A 9 3.726 -12.523 -12.720 1.00 51.11 H new ATOM 0 HZ3 LYS A 9 5.026 -13.168 -13.601 1.00 51.11 H new ATOM 159 N ILE A 10 3.777 -6.271 -13.093 1.00 15.11 N ATOM 160 CA ILE A 10 2.471 -6.205 -13.736 1.00 22.21 C ATOM 161 C ILE A 10 2.131 -4.777 -14.149 1.00 11.20 C ATOM 162 O ILE A 10 1.079 -4.523 -14.735 1.00 24.21 O ATOM 163 CB ILE A 10 1.360 -6.738 -12.811 1.00 31.23 C ATOM 164 CG1 ILE A 10 1.360 -5.971 -11.486 1.00 14.42 C ATOM 165 CG2 ILE A 10 1.544 -8.228 -12.567 1.00 53.45 C ATOM 166 CD1 ILE A 10 0.546 -4.697 -11.527 1.00 5.43 C ATOM 0 H ILE A 10 3.903 -5.613 -12.324 1.00 15.11 H new ATOM 0 HA ILE A 10 2.526 -6.834 -14.625 1.00 22.21 H new ATOM 0 HB ILE A 10 0.397 -6.586 -13.298 1.00 31.23 H new ATOM 0 HG12 ILE A 10 0.969 -6.618 -10.701 1.00 14.42 H new ATOM 0 HG13 ILE A 10 2.388 -5.728 -11.216 1.00 14.42 H new ATOM 0 HG21 ILE A 10 0.752 -8.590 -11.912 1.00 53.45 H new ATOM 0 HG22 ILE A 10 1.501 -8.760 -13.517 1.00 53.45 H new ATOM 0 HG23 ILE A 10 2.512 -8.403 -12.097 1.00 53.45 H new ATOM 0 HD11 ILE A 10 0.590 -4.205 -10.555 1.00 5.43 H new ATOM 0 HD12 ILE A 10 0.950 -4.031 -12.289 1.00 5.43 H new ATOM 0 HD13 ILE A 10 -0.490 -4.935 -11.766 1.00 5.43 H new ATOM 178 N ILE A 11 3.031 -3.850 -13.843 1.00 45.23 N ATOM 179 CA ILE A 11 2.829 -2.447 -14.184 1.00 65.15 C ATOM 180 C ILE A 11 3.164 -2.185 -15.649 1.00 2.31 C ATOM 181 O ILE A 11 2.634 -1.258 -16.261 1.00 14.04 O ATOM 182 CB ILE A 11 3.685 -1.522 -13.299 1.00 11.33 C ATOM 183 CG1 ILE A 11 2.824 -0.403 -12.710 1.00 72.33 C ATOM 184 CG2 ILE A 11 4.840 -0.942 -14.102 1.00 10.44 C ATOM 185 CD1 ILE A 11 1.740 -0.901 -11.779 1.00 14.32 C ATOM 0 H ILE A 11 3.908 -4.045 -13.359 1.00 45.23 H new ATOM 0 HA ILE A 11 1.776 -2.228 -14.009 1.00 65.15 H new ATOM 0 HB ILE A 11 4.097 -2.108 -12.478 1.00 11.33 H new ATOM 0 HG12 ILE A 11 3.466 0.292 -12.168 1.00 72.33 H new ATOM 0 HG13 ILE A 11 2.364 0.157 -13.524 1.00 72.33 H new ATOM 0 HG21 ILE A 11 5.436 -0.290 -13.463 1.00 10.44 H new ATOM 0 HG22 ILE A 11 5.465 -1.752 -14.478 1.00 10.44 H new ATOM 0 HG23 ILE A 11 4.447 -0.367 -14.941 1.00 10.44 H new ATOM 0 HD11 ILE A 11 1.169 -0.054 -11.399 1.00 14.32 H new ATOM 0 HD12 ILE A 11 1.075 -1.573 -12.322 1.00 14.32 H new ATOM 0 HD13 ILE A 11 2.194 -1.436 -10.945 1.00 14.32 H new ATOM 197 N ALA A 12 4.046 -3.008 -16.205 1.00 34.21 N ATOM 198 CA ALA A 12 4.449 -2.868 -17.599 1.00 21.10 C ATOM 199 C ALA A 12 5.230 -4.089 -18.071 1.00 61.51 C ATOM 200 O ALA A 12 6.079 -3.991 -18.957 1.00 63.12 O ATOM 201 CB ALA A 12 5.278 -1.605 -17.784 1.00 72.21 C ATOM 0 H ALA A 12 4.496 -3.779 -15.711 1.00 34.21 H new ATOM 0 HA ALA A 12 3.547 -2.790 -18.206 1.00 21.10 H new ATOM 0 HB1 ALA A 12 5.572 -1.513 -18.829 1.00 72.21 H new ATOM 0 HB2 ALA A 12 4.687 -0.736 -17.496 1.00 72.21 H new ATOM 0 HB3 ALA A 12 6.170 -1.660 -17.160 1.00 72.21 H new