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+ -179:sc= -0.166 (180deg=-0.176) 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 8.778 0.242 0.037 1.00 3.25 N ATOM 2 CA ARG A 1 8.852 0.186 -1.418 1.00 74.21 C ATOM 3 C ARG A 1 8.789 -1.257 -1.910 1.00 41.41 C ATOM 4 O ARG A 1 8.729 -1.510 -3.113 1.00 14.30 O ATOM 5 CB ARG A 1 10.140 0.849 -1.910 1.00 24.25 C ATOM 6 CG ARG A 1 9.909 1.924 -2.959 1.00 33.23 C ATOM 7 CD ARG A 1 11.223 2.472 -3.494 1.00 45.24 C ATOM 8 NE ARG A 1 11.077 3.033 -4.834 1.00 22.42 N ATOM 9 CZ ARG A 1 11.954 3.868 -5.381 1.00 4.12 C ATOM 10 NH1 ARG A 1 13.034 4.236 -4.705 1.00 14.31 N ATOM 11 NH2 ARG A 1 11.752 4.335 -6.606 1.00 41.41 N ATOM 0 H1 ARG A 1 8.805 1.234 0.348 1.00 3.25 H new ATOM 0 H2 ARG A 1 7.891 -0.197 0.357 1.00 3.25 H new ATOM 0 H3 ARG A 1 9.585 -0.271 0.446 1.00 3.25 H new ATOM 0 HA ARG A 1 7.996 0.727 -1.822 1.00 74.21 H new ATOM 0 HB2 ARG A 1 10.660 1.289 -1.059 1.00 24.25 H new ATOM 0 HB3 ARG A 1 10.797 0.084 -2.324 1.00 24.25 H new ATOM 0 HG2 ARG A 1 9.324 1.512 -3.781 1.00 33.23 H new ATOM 0 HG3 ARG A 1 9.324 2.736 -2.527 1.00 33.23 H new ATOM 0 HD2 ARG A 1 11.597 3.241 -2.818 1.00 45.24 H new ATOM 0 HD3 ARG A 1 11.967 1.675 -3.514 1.00 45.24 H new ATOM 0 HE ARG A 1 10.257 2.770 -5.380 1.00 22.42 H new ATOM 0 HH11 ARG A 1 13.193 3.878 -3.763 1.00 14.31 H new ATOM 0 HH12 ARG A 1 13.706 4.877 -5.127 1.00 14.31 H new ATOM 0 HH21 ARG A 1 10.923 4.053 -7.129 1.00 41.41 H new ATOM 0 HH22 ARG A 1 12.426 4.976 -7.025 1.00 41.41 H new ATOM 25 N MET A 2 8.804 -2.198 -0.972 1.00 31.30 N ATOM 26 CA MET A 2 8.748 -3.615 -1.311 1.00 3.14 C ATOM 27 C MET A 2 7.427 -3.960 -1.992 1.00 32.23 C ATOM 28 O MET A 2 7.292 -5.016 -2.610 1.00 74.43 O ATOM 29 CB MET A 2 8.926 -4.469 -0.055 1.00 3.41 C ATOM 30 CG MET A 2 7.895 -4.184 1.025 1.00 55.14 C ATOM 31 SD MET A 2 8.612 -4.151 2.679 1.00 11.11 S ATOM 32 CE MET A 2 8.065 -5.731 3.318 1.00 21.10 C ATOM 0 H MET A 2 8.854 -2.005 0.028 1.00 31.30 H new ATOM 0 HA MET A 2 9.561 -3.829 -2.005 1.00 3.14 H new ATOM 0 HB2 MET A 2 8.870 -5.522 -0.331 1.00 3.41 H new ATOM 0 HB3 MET A 2 9.923 -4.299 0.352 1.00 3.41 H new ATOM 0 HG2 MET A 2 7.417 -3.226 0.821 1.00 55.14 H new ATOM 0 HG3 MET A 2 7.115 -4.944 0.987 1.00 55.14 H new ATOM 0 HE1 MET A 2 8.431 -5.858 4.337 1.00 21.10 H new ATOM 0 HE2 MET A 2 6.976 -5.767 3.316 1.00 21.10 H new ATOM 0 HE3 MET A 2 8.455 -6.532 2.690 1.00 21.10 H new ATOM 42 N LEU A 3 6.454 -3.062 -1.873 1.00 22.31 N ATOM 43 CA LEU A 3 5.143 -3.272 -2.476 1.00 71.35 C ATOM 44 C LEU A 3 4.991 -2.446 -3.750 1.00 74.20 C ATOM 45 O LEU A 3 3.984 -2.547 -4.452 1.00 2.13 O ATOM 46 CB LEU A 3 4.038 -2.906 -1.483 1.00 44.15 C ATOM 47 CG LEU A 3 3.713 -3.959 -0.423 1.00 5.43 C ATOM 48 CD1 LEU A 3 3.917 -3.391 0.972 1.00 2.01 C ATOM 49 CD2 LEU A 3 2.287 -4.464 -0.592 1.00 15.10 C ATOM 0 H LEU A 3 6.549 -2.183 -1.365 1.00 22.31 H new ATOM 0 HA LEU A 3 5.055 -4.327 -2.736 1.00 71.35 H new ATOM 0 HB2 LEU A 3 4.324 -1.985 -0.976 1.00 44.15 H new ATOM 0 HB3 LEU A 3 3.129 -2.692 -2.045 1.00 44.15 H new ATOM 0 HG LEU A 3 4.393 -4.801 -0.554 1.00 5.43 H new ATOM 0 HD11 LEU A 3 3.681 -4.154 1.714 1.00 2.01 H new ATOM 0 HD12 LEU A 3 4.955 -3.079 1.090 1.00 2.01 H new ATOM 0 HD13 LEU A 3 3.262 -2.532 1.114 1.00 2.01 H new ATOM 0 HD21 LEU A 3 2.073 -5.213 0.171 1.00 15.10 H new ATOM 0 HD22 LEU A 3 1.591 -3.631 -0.488 1.00 15.10 H new ATOM 0 HD23 LEU A 3 2.174 -4.910 -1.580 1.00 15.10 H new ATOM 61 N LEU A 4 5.999 -1.632 -4.044 1.00 4.24 N ATOM 62 CA LEU A 4 5.979 -0.791 -5.235 1.00 14.15 C ATOM 63 C LEU A 4 6.935 -1.326 -6.297 1.00 1.42 C ATOM 64 O LEU A 4 6.762 -1.072 -7.489 1.00 3.24 O ATOM 65 CB LEU A 4 6.354 0.648 -4.874 1.00 30.54 C ATOM 66 CG LEU A 4 5.699 1.216 -3.614 1.00 62.44 C ATOM 67 CD1 LEU A 4 6.083 2.675 -3.424 1.00 50.14 C ATOM 68 CD2 LEU A 4 4.186 1.067 -3.687 1.00 3.25 C ATOM 0 H LEU A 4 6.840 -1.537 -3.474 1.00 4.24 H new ATOM 0 HA LEU A 4 4.968 -0.806 -5.642 1.00 14.15 H new ATOM 0 HB2 LEU A 4 7.436 0.701 -4.752 1.00 30.54 H new ATOM 0 HB3 LEU A 4 6.096 1.292 -5.715 1.00 30.54 H new ATOM 0 HG LEU A 4 6.060 0.652 -2.754 1.00 62.44 H new ATOM 0 HD11 LEU A 4 5.608 3.062 -2.523 1.00 50.14 H new ATOM 0 HD12 LEU A 4 7.166 2.757 -3.327 1.00 50.14 H new ATOM 0 HD13 LEU A 4 5.751 3.254 -4.286 1.00 50.14 H new ATOM 0 HD21 LEU A 4 3.736 1.476 -2.782 1.00 3.25 H new ATOM 0 HD22 LEU A 4 3.809 1.606 -4.556 1.00 3.25 H new ATOM 0 HD23 LEU A 4 3.928 0.012 -3.775 1.00 3.25 H new ATOM 80 N THR A 5 7.945 -2.070 -5.854 1.00 72.32 N ATOM 81 CA THR A 5 8.928 -2.642 -6.765 1.00 1.25 C ATOM 82 C THR A 5 8.313 -3.753 -7.610 1.00 31.42 C ATOM 83 O THR A 5 8.319 -3.705 -8.841 1.00 23.20 O ATOM 84 CB THR A 5 10.141 -3.206 -6.001 1.00 75.33 C ATOM 85 OG1 THR A 5 11.129 -2.183 -5.828 1.00 23.11 O ATOM 86 CG2 THR A 5 10.749 -4.385 -6.745 1.00 41.43 C ATOM 0 H THR A 5 8.103 -2.290 -4.871 1.00 72.32 H new ATOM 0 HA THR A 5 9.262 -1.835 -7.417 1.00 1.25 H new ATOM 0 HB THR A 5 9.800 -3.550 -5.025 1.00 75.33 H new ATOM 0 HG1 THR A 5 11.896 -2.548 -5.340 1.00 23.11 H new ATOM 0 HG21 THR A 5 11.604 -4.766 -6.186 1.00 41.43 H new ATOM 0 HG22 THR A 5 10.003 -5.173 -6.850 1.00 41.43 H new ATOM 0 HG23 THR A 5 11.076 -4.062 -7.733 1.00 41.43 H new ATOM 94 N PRO A 6 7.770 -4.778 -6.938 1.00 1.53 N ATOM 95 CA PRO A 6 7.140 -5.920 -7.608 1.00 21.21 C ATOM 96 C PRO A 6 5.828 -5.541 -8.286 1.00 64.41 C ATOM 97 O PRO A 6 5.353 -6.245 -9.178 1.00 40.14 O ATOM 98 CB PRO A 6 6.887 -6.906 -6.464 1.00 35.44 C ATOM 99 CG PRO A 6 6.792 -6.056 -5.245 1.00 64.23 C ATOM 100 CD PRO A 6 7.729 -4.901 -5.470 1.00 52.34 C ATOM 0 HA PRO A 6 7.765 -6.322 -8.405 1.00 21.21 H new ATOM 0 HB2 PRO A 6 5.969 -7.472 -6.625 1.00 35.44 H new ATOM 0 HB3 PRO A 6 7.697 -7.630 -6.379 1.00 35.44 H new ATOM 0 HG2 PRO A 6 5.771 -5.706 -5.092 1.00 64.23 H new ATOM 0 HG3 PRO A 6 7.073 -6.618 -4.354 1.00 64.23 H new ATOM 0 HD2 PRO A 6 7.362 -3.988 -5.000 1.00 52.34 H new ATOM 0 HD3 PRO A 6 8.717 -5.098 -5.055 1.00 52.34 H new ATOM 108 N LEU A 7 5.246 -4.427 -7.858 1.00 21.35 N ATOM 109 CA LEU A 7 3.988 -3.955 -8.425 1.00 72.14 C ATOM 110 C LEU A 7 4.238 -3.037 -9.617 1.00 45.14 C ATOM 111 O LEU A 7 3.355 -2.829 -10.450 1.00 51.41 O ATOM 112 CB LEU A 7 3.172 -3.217 -7.363 1.00 50.45 C ATOM 113 CG LEU A 7 2.278 -4.088 -6.478 1.00 14.24 C ATOM 114 CD1 LEU A 7 3.120 -5.040 -5.643 1.00 34.12 C ATOM 115 CD2 LEU A 7 1.405 -3.221 -5.583 1.00 4.22 C ATOM 0 H LEU A 7 5.625 -3.833 -7.120 1.00 21.35 H new ATOM 0 HA LEU A 7 3.426 -4.823 -8.769 1.00 72.14 H new ATOM 0 HB2 LEU A 7 3.861 -2.668 -6.721 1.00 50.45 H new ATOM 0 HB3 LEU A 7 2.545 -2.479 -7.863 1.00 50.45 H new ATOM 0 HG LEU A 7 1.628 -4.679 -7.122 1.00 14.24 H new ATOM 0 HD11 LEU A 7 2.468 -5.652 -5.020 1.00 34.12 H new ATOM 0 HD12 LEU A 7 3.701 -5.685 -6.302 1.00 34.12 H new ATOM 0 HD13 LEU A 7 3.795 -4.467 -5.008 1.00 34.12 H new ATOM 0 HD21 LEU A 7 0.776 -3.858 -4.961 1.00 4.22 H new ATOM 0 HD22 LEU A 7 2.038 -2.603 -4.946 1.00 4.22 H new ATOM 0 HD23 LEU A 7 0.775 -2.580 -6.200 1.00 4.22 H new ATOM 127 N ALA A 8 5.447 -2.493 -9.695 1.00 64.32 N ATOM 128 CA ALA A 8 5.815 -1.601 -10.789 1.00 74.44 C ATOM 129 C ALA A 8 6.466 -2.374 -11.931 1.00 12.33 C ATOM 130 O ALA A 8 7.114 -1.789 -12.800 1.00 64.31 O ATOM 131 CB ALA A 8 6.749 -0.510 -10.288 1.00 52.52 C ATOM 0 H ALA A 8 6.189 -2.654 -9.014 1.00 64.32 H new ATOM 0 HA ALA A 8 4.905 -1.138 -11.170 1.00 74.44 H new ATOM 0 HB1 ALA A 8 7.016 0.149 -11.115 1.00 52.52 H new ATOM 0 HB2 ALA A 8 6.249 0.068 -9.510 1.00 52.52 H new ATOM 0 HB3 ALA A 8 7.652 -0.963 -9.879 1.00 52.52 H new ATOM 137 N LYS A 9 6.291 -3.691 -11.924 1.00 54.43 N ATOM 138 CA LYS A 9 6.860 -4.544 -12.960 1.00 4.02 C ATOM 139 C LYS A 9 5.776 -5.378 -13.636 1.00 20.15 C ATOM 140 O LYS A 9 5.866 -5.683 -14.825 1.00 15.54 O ATOM 141 CB LYS A 9 7.927 -5.464 -12.363 1.00 2.30 C ATOM 142 CG LYS A 9 7.354 -6.635 -11.583 1.00 2.15 C ATOM 143 CD LYS A 9 7.196 -7.865 -12.460 1.00 3.21 C ATOM 144 CE LYS A 9 7.749 -9.109 -11.782 1.00 31.04 C ATOM 145 NZ LYS A 9 7.919 -10.235 -12.741 1.00 51.11 N ATOM 0 H LYS A 9 5.759 -4.191 -11.212 1.00 54.43 H new ATOM 0 HA LYS A 9 7.321 -3.902 -13.711 1.00 4.02 H new ATOM 0 HB2 LYS A 9 8.556 -5.847 -13.167 1.00 2.30 H new ATOM 0 HB3 LYS A 9 8.571 -4.880 -11.705 1.00 2.30 H new ATOM 0 HG2 LYS A 9 8.008 -6.868 -10.742 1.00 2.15 H new ATOM 0 HG3 LYS A 9 6.386 -6.357 -11.167 1.00 2.15 H new ATOM 0 HD2 LYS A 9 6.142 -8.014 -12.692 1.00 3.21 H new ATOM 0 HD3 LYS A 9 7.711 -7.706 -13.407 1.00 3.21 H new ATOM 0 HE2 LYS A 9 8.709 -8.875 -11.323 1.00 31.04 H new ATOM 0 HE3 LYS A 9 7.077 -9.414 -10.979 1.00 31.04 H new ATOM 0 HZ1 LYS A 9 8.298 -11.064 -12.240 1.00 51.11 H new ATOM 0 HZ2 LYS A 9 6.998 -10.475 -13.161 1.00 51.11 H new ATOM 0 HZ3 LYS A 9 8.580 -9.954 -13.493 1.00 51.11 H new ATOM 159 N ILE A 10 4.753 -5.741 -12.870 1.00 15.11 N ATOM 160 CA ILE A 10 3.651 -6.536 -13.396 1.00 22.21 C ATOM 161 C ILE A 10 2.771 -5.708 -14.328 1.00 11.20 C ATOM 162 O ILE A 10 2.245 -6.219 -15.318 1.00 24.21 O ATOM 163 CB ILE A 10 2.780 -7.110 -12.263 1.00 31.23 C ATOM 164 CG1 ILE A 10 2.189 -5.978 -11.420 1.00 14.42 C ATOM 165 CG2 ILE A 10 3.597 -8.055 -11.394 1.00 53.45 C ATOM 166 CD1 ILE A 10 1.772 -6.413 -10.033 1.00 5.43 C ATOM 0 H ILE A 10 4.665 -5.497 -11.884 1.00 15.11 H new ATOM 0 HA ILE A 10 4.095 -7.359 -13.955 1.00 22.21 H new ATOM 0 HB ILE A 10 1.959 -7.674 -12.706 1.00 31.23 H new ATOM 0 HG12 ILE A 10 2.924 -5.177 -11.335 1.00 14.42 H new ATOM 0 HG13 ILE A 10 1.324 -5.564 -11.938 1.00 14.42 H new ATOM 0 HG21 ILE A 10 2.968 -8.453 -10.598 1.00 53.45 H new ATOM 0 HG22 ILE A 10 3.973 -8.877 -12.004 1.00 53.45 H new ATOM 0 HG23 ILE A 10 4.436 -7.514 -10.957 1.00 53.45 H new ATOM 0 HD11 ILE A 10 1.362 -5.560 -9.492 1.00 5.43 H new ATOM 0 HD12 ILE A 10 1.014 -7.193 -10.109 1.00 5.43 H new ATOM 0 HD13 ILE A 10 2.639 -6.800 -9.497 1.00 5.43 H new ATOM 178 N ILE A 11 2.617 -4.429 -14.005 1.00 45.23 N ATOM 179 CA ILE A 11 1.804 -3.530 -14.816 1.00 65.15 C ATOM 180 C ILE A 11 2.338 -3.440 -16.241 1.00 2.31 C ATOM 181 O ILE A 11 1.624 -3.033 -17.157 1.00 14.04 O ATOM 182 CB ILE A 11 1.753 -2.115 -14.208 1.00 11.33 C ATOM 183 CG1 ILE A 11 3.165 -1.546 -14.067 1.00 72.33 C ATOM 184 CG2 ILE A 11 1.051 -2.144 -12.858 1.00 10.44 C ATOM 185 CD1 ILE A 11 3.273 -0.440 -13.041 1.00 14.32 C ATOM 0 H ILE A 11 3.044 -3.992 -13.188 1.00 45.23 H new ATOM 0 HA ILE A 11 0.797 -3.946 -14.834 1.00 65.15 H new ATOM 0 HB ILE A 11 1.186 -1.468 -14.877 1.00 11.33 H new ATOM 0 HG12 ILE A 11 3.847 -2.352 -13.794 1.00 72.33 H new ATOM 0 HG13 ILE A 11 3.493 -1.166 -15.035 1.00 72.33 H new ATOM 0 HG21 ILE A 11 1.023 -1.137 -12.441 1.00 10.44 H new ATOM 0 HG22 ILE A 11 0.033 -2.513 -12.985 1.00 10.44 H new ATOM 0 HG23 ILE A 11 1.594 -2.803 -12.180 1.00 10.44 H new ATOM 0 HD11 ILE A 11 4.303 -0.085 -12.996 1.00 14.32 H new ATOM 0 HD12 ILE A 11 2.617 0.384 -13.324 1.00 14.32 H new ATOM 0 HD13 ILE A 11 2.977 -0.820 -12.063 1.00 14.32 H new ATOM 197 N ALA A 12 3.597 -3.823 -16.420 1.00 34.21 N ATOM 198 CA ALA A 12 4.226 -3.790 -17.735 1.00 21.10 C ATOM 199 C ALA A 12 4.627 -5.190 -18.188 1.00 61.51 C ATOM 200 O ALA A 12 4.907 -5.416 -19.366 1.00 63.12 O ATOM 201 CB ALA A 12 5.439 -2.871 -17.716 1.00 72.21 C ATOM 0 H ALA A 12 4.202 -4.160 -15.671 1.00 34.21 H new ATOM 0 HA ALA A 12 3.500 -3.401 -18.448 1.00 21.10 H new ATOM 0 HB1 ALA A 12 5.899 -2.856 -18.704 1.00 72.21 H new ATOM 0 HB2 ALA A 12 5.127 -1.862 -17.445 1.00 72.21 H new ATOM 0 HB3 ALA A 12 6.161 -3.236 -16.985 1.00 72.21 H new