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+ -176:sc= -0.138 (180deg=-0.192) USER MOD Single : A 2 MET CE :methyl 168:sc= 0 (180deg=-0.155) USER MOD Single : A 5 THR OG1 : rot -65:sc= 0.413 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 5.033 -2.717 1.118 1.00 3.25 N ATOM 2 CA ARG A 1 5.749 -2.503 -0.132 1.00 74.21 C ATOM 3 C ARG A 1 5.923 -3.815 -0.892 1.00 41.41 C ATOM 4 O ARG A 1 6.332 -3.821 -2.053 1.00 14.30 O ATOM 5 CB ARG A 1 7.118 -1.874 0.140 1.00 24.25 C ATOM 6 CG ARG A 1 7.310 -0.521 -0.524 1.00 33.23 C ATOM 7 CD ARG A 1 8.575 0.167 -0.034 1.00 45.24 C ATOM 8 NE ARG A 1 8.293 1.165 0.994 1.00 22.42 N ATOM 9 CZ ARG A 1 7.789 2.366 0.734 1.00 4.12 C ATOM 10 NH1 ARG A 1 7.512 2.715 -0.514 1.00 14.31 N ATOM 11 NH2 ARG A 1 7.559 3.218 1.724 1.00 41.41 N ATOM 0 H1 ARG A 1 4.867 -1.802 1.584 1.00 3.25 H new ATOM 0 H2 ARG A 1 4.121 -3.176 0.921 1.00 3.25 H new ATOM 0 H3 ARG A 1 5.599 -3.326 1.742 1.00 3.25 H new ATOM 0 HA ARG A 1 5.159 -1.823 -0.746 1.00 74.21 H new ATOM 0 HB2 ARG A 1 7.250 -1.763 1.216 1.00 24.25 H new ATOM 0 HB3 ARG A 1 7.896 -2.554 -0.208 1.00 24.25 H new ATOM 0 HG2 ARG A 1 7.360 -0.649 -1.605 1.00 33.23 H new ATOM 0 HG3 ARG A 1 6.447 0.112 -0.318 1.00 33.23 H new ATOM 0 HD2 ARG A 1 9.262 -0.579 0.364 1.00 45.24 H new ATOM 0 HD3 ARG A 1 9.077 0.645 -0.875 1.00 45.24 H new ATOM 0 HE ARG A 1 8.494 0.927 1.965 1.00 22.42 H new ATOM 0 HH11 ARG A 1 7.686 2.061 -1.277 1.00 14.31 H new ATOM 0 HH12 ARG A 1 7.125 3.638 -0.712 1.00 14.31 H new ATOM 0 HH21 ARG A 1 7.769 2.951 2.686 1.00 41.41 H new ATOM 0 HH22 ARG A 1 7.172 4.140 1.524 1.00 41.41 H new ATOM 25 N MET A 2 5.610 -4.923 -0.228 1.00 31.30 N ATOM 26 CA MET A 2 5.730 -6.240 -0.841 1.00 3.14 C ATOM 27 C MET A 2 4.760 -6.388 -2.008 1.00 32.23 C ATOM 28 O MET A 2 4.874 -7.314 -2.811 1.00 74.43 O ATOM 29 CB MET A 2 5.470 -7.334 0.196 1.00 3.41 C ATOM 30 CG MET A 2 6.249 -8.614 -0.062 1.00 55.14 C ATOM 31 SD MET A 2 6.720 -9.460 1.460 1.00 11.11 S ATOM 32 CE MET A 2 5.118 -9.685 2.230 1.00 21.10 C ATOM 0 H MET A 2 5.272 -4.935 0.734 1.00 31.30 H new ATOM 0 HA MET A 2 6.746 -6.344 -1.222 1.00 3.14 H new ATOM 0 HB2 MET A 2 5.728 -6.955 1.185 1.00 3.41 H new ATOM 0 HB3 MET A 2 4.405 -7.564 0.211 1.00 3.41 H new ATOM 0 HG2 MET A 2 5.646 -9.285 -0.674 1.00 55.14 H new ATOM 0 HG3 MET A 2 7.146 -8.379 -0.635 1.00 55.14 H new ATOM 0 HE1 MET A 2 5.211 -10.375 3.069 1.00 21.10 H new ATOM 0 HE2 MET A 2 4.749 -8.724 2.590 1.00 21.10 H new ATOM 0 HE3 MET A 2 4.418 -10.093 1.501 1.00 21.10 H new ATOM 42 N LEU A 3 3.803 -5.470 -2.096 1.00 22.31 N ATOM 43 CA LEU A 3 2.811 -5.498 -3.165 1.00 71.35 C ATOM 44 C LEU A 3 3.164 -4.498 -4.262 1.00 74.20 C ATOM 45 O LEU A 3 2.601 -4.537 -5.356 1.00 2.13 O ATOM 46 CB LEU A 3 1.421 -5.191 -2.605 1.00 44.15 C ATOM 47 CG LEU A 3 0.318 -4.959 -3.639 1.00 5.43 C ATOM 48 CD1 LEU A 3 0.130 -6.196 -4.506 1.00 2.01 C ATOM 49 CD2 LEU A 3 -0.987 -4.585 -2.952 1.00 15.10 C ATOM 0 H LEU A 3 3.693 -4.697 -1.440 1.00 22.31 H new ATOM 0 HA LEU A 3 2.808 -6.498 -3.599 1.00 71.35 H new ATOM 0 HB2 LEU A 3 1.120 -6.017 -1.961 1.00 44.15 H new ATOM 0 HB3 LEU A 3 1.493 -4.305 -1.974 1.00 44.15 H new ATOM 0 HG LEU A 3 0.618 -4.131 -4.282 1.00 5.43 H new ATOM 0 HD11 LEU A 3 -0.659 -6.012 -5.236 1.00 2.01 H new ATOM 0 HD12 LEU A 3 1.061 -6.420 -5.027 1.00 2.01 H new ATOM 0 HD13 LEU A 3 -0.147 -7.042 -3.877 1.00 2.01 H new ATOM 0 HD21 LEU A 3 -1.760 -4.424 -3.703 1.00 15.10 H new ATOM 0 HD22 LEU A 3 -1.291 -5.392 -2.285 1.00 15.10 H new ATOM 0 HD23 LEU A 3 -0.845 -3.671 -2.375 1.00 15.10 H new ATOM 61 N LEU A 4 4.100 -3.605 -3.961 1.00 4.24 N ATOM 62 CA LEU A 4 4.529 -2.594 -4.922 1.00 14.15 C ATOM 63 C LEU A 4 5.792 -3.040 -5.653 1.00 1.42 C ATOM 64 O LEU A 4 6.062 -2.604 -6.772 1.00 3.24 O ATOM 65 CB LEU A 4 4.780 -1.262 -4.214 1.00 30.54 C ATOM 66 CG LEU A 4 3.566 -0.345 -4.061 1.00 62.44 C ATOM 67 CD1 LEU A 4 3.143 0.211 -5.412 1.00 50.14 C ATOM 68 CD2 LEU A 4 2.414 -1.090 -3.404 1.00 3.25 C ATOM 0 H LEU A 4 4.576 -3.560 -3.060 1.00 4.24 H new ATOM 0 HA LEU A 4 3.733 -2.464 -5.655 1.00 14.15 H new ATOM 0 HB2 LEU A 4 5.180 -1.470 -3.222 1.00 30.54 H new ATOM 0 HB3 LEU A 4 5.552 -0.722 -4.762 1.00 30.54 H new ATOM 0 HG LEU A 4 3.845 0.490 -3.419 1.00 62.44 H new ATOM 0 HD11 LEU A 4 2.278 0.861 -5.283 1.00 50.14 H new ATOM 0 HD12 LEU A 4 3.965 0.782 -5.844 1.00 50.14 H new ATOM 0 HD13 LEU A 4 2.883 -0.611 -6.079 1.00 50.14 H new ATOM 0 HD21 LEU A 4 1.559 -0.422 -3.303 1.00 3.25 H new ATOM 0 HD22 LEU A 4 2.136 -1.945 -4.020 1.00 3.25 H new ATOM 0 HD23 LEU A 4 2.721 -1.438 -2.418 1.00 3.25 H new ATOM 80 N THR A 5 6.563 -3.915 -5.012 1.00 72.32 N ATOM 81 CA THR A 5 7.796 -4.421 -5.601 1.00 1.25 C ATOM 82 C THR A 5 7.508 -5.288 -6.822 1.00 31.42 C ATOM 83 O THR A 5 7.951 -5.001 -7.934 1.00 23.20 O ATOM 84 CB THR A 5 8.608 -5.243 -4.583 1.00 75.33 C ATOM 85 OG1 THR A 5 7.849 -5.422 -3.382 1.00 23.11 O ATOM 86 CG2 THR A 5 9.925 -4.554 -4.258 1.00 41.43 C ATOM 0 H THR A 5 6.354 -4.287 -4.085 1.00 72.32 H new ATOM 0 HA THR A 5 8.380 -3.552 -5.905 1.00 1.25 H new ATOM 0 HB THR A 5 8.824 -6.216 -5.025 1.00 75.33 H new ATOM 0 HG1 THR A 5 7.706 -4.553 -2.953 1.00 23.11 H new ATOM 0 HG21 THR A 5 10.481 -5.153 -3.537 1.00 41.43 H new ATOM 0 HG22 THR A 5 10.513 -4.445 -5.169 1.00 41.43 H new ATOM 0 HG23 THR A 5 9.726 -3.570 -3.835 1.00 41.43 H new ATOM 94 N PRO A 6 6.746 -6.371 -6.613 1.00 1.53 N ATOM 95 CA PRO A 6 6.380 -7.301 -7.685 1.00 21.21 C ATOM 96 C PRO A 6 5.401 -6.684 -8.678 1.00 64.41 C ATOM 97 O PRO A 6 5.300 -7.127 -9.823 1.00 40.14 O ATOM 98 CB PRO A 6 5.723 -8.464 -6.938 1.00 35.44 C ATOM 99 CG PRO A 6 5.212 -7.862 -5.674 1.00 64.23 C ATOM 100 CD PRO A 6 6.183 -6.773 -5.312 1.00 52.34 C ATOM 0 HA PRO A 6 7.243 -7.594 -8.282 1.00 21.21 H new ATOM 0 HB2 PRO A 6 4.915 -8.904 -7.522 1.00 35.44 H new ATOM 0 HB3 PRO A 6 6.440 -9.260 -6.736 1.00 35.44 H new ATOM 0 HG2 PRO A 6 4.208 -7.460 -5.811 1.00 64.23 H new ATOM 0 HG3 PRO A 6 5.151 -8.609 -4.883 1.00 64.23 H new ATOM 0 HD2 PRO A 6 5.686 -5.940 -4.815 1.00 52.34 H new ATOM 0 HD3 PRO A 6 6.956 -7.133 -4.634 1.00 52.34 H new ATOM 108 N LEU A 7 4.681 -5.660 -8.233 1.00 21.35 N ATOM 109 CA LEU A 7 3.709 -4.981 -9.083 1.00 72.14 C ATOM 110 C LEU A 7 4.355 -3.816 -9.826 1.00 45.14 C ATOM 111 O LEU A 7 3.811 -3.317 -10.810 1.00 51.41 O ATOM 112 CB LEU A 7 2.533 -4.477 -8.244 1.00 50.45 C ATOM 113 CG LEU A 7 1.394 -3.812 -9.018 1.00 14.24 C ATOM 114 CD1 LEU A 7 0.084 -4.545 -8.774 1.00 34.12 C ATOM 115 CD2 LEU A 7 1.267 -2.347 -8.626 1.00 4.22 C ATOM 0 H LEU A 7 4.752 -5.282 -7.288 1.00 21.35 H new ATOM 0 HA LEU A 7 3.342 -5.698 -9.818 1.00 72.14 H new ATOM 0 HB2 LEU A 7 2.123 -5.319 -7.686 1.00 50.45 H new ATOM 0 HB3 LEU A 7 2.913 -3.764 -7.512 1.00 50.45 H new ATOM 0 HG LEU A 7 1.624 -3.865 -10.082 1.00 14.24 H new ATOM 0 HD11 LEU A 7 -0.715 -4.058 -9.333 1.00 34.12 H new ATOM 0 HD12 LEU A 7 0.179 -5.579 -9.104 1.00 34.12 H new ATOM 0 HD13 LEU A 7 -0.152 -4.524 -7.710 1.00 34.12 H new ATOM 0 HD21 LEU A 7 0.452 -1.890 -9.187 1.00 4.22 H new ATOM 0 HD22 LEU A 7 1.060 -2.273 -7.558 1.00 4.22 H new ATOM 0 HD23 LEU A 7 2.198 -1.828 -8.852 1.00 4.22 H new ATOM 127 N ALA A 8 5.520 -3.390 -9.348 1.00 64.32 N ATOM 128 CA ALA A 8 6.242 -2.286 -9.970 1.00 74.44 C ATOM 129 C ALA A 8 6.578 -2.601 -11.424 1.00 12.33 C ATOM 130 O ALA A 8 6.848 -1.699 -12.218 1.00 64.31 O ATOM 131 CB ALA A 8 7.510 -1.979 -9.188 1.00 52.52 C ATOM 0 H ALA A 8 5.984 -3.792 -8.533 1.00 64.32 H new ATOM 0 HA ALA A 8 5.597 -1.407 -9.955 1.00 74.44 H new ATOM 0 HB1 ALA A 8 8.039 -1.153 -9.663 1.00 52.52 H new ATOM 0 HB2 ALA A 8 7.249 -1.703 -8.166 1.00 52.52 H new ATOM 0 HB3 ALA A 8 8.151 -2.860 -9.174 1.00 52.52 H new ATOM 137 N LYS A 9 6.561 -3.884 -11.766 1.00 54.43 N ATOM 138 CA LYS A 9 6.864 -4.318 -13.125 1.00 4.02 C ATOM 139 C LYS A 9 5.678 -5.058 -13.736 1.00 20.15 C ATOM 140 O LYS A 9 5.505 -5.071 -14.955 1.00 15.54 O ATOM 141 CB LYS A 9 8.100 -5.220 -13.132 1.00 2.30 C ATOM 142 CG LYS A 9 9.401 -4.472 -12.901 1.00 2.15 C ATOM 143 CD LYS A 9 9.816 -4.512 -11.440 1.00 3.21 C ATOM 144 CE LYS A 9 11.004 -3.602 -11.173 1.00 31.04 C ATOM 145 NZ LYS A 9 11.463 -3.686 -9.759 1.00 51.11 N ATOM 0 H LYS A 9 6.340 -4.643 -11.121 1.00 54.43 H new ATOM 0 HA LYS A 9 7.066 -3.431 -13.726 1.00 4.02 H new ATOM 0 HB2 LYS A 9 7.987 -5.982 -12.361 1.00 2.30 H new ATOM 0 HB3 LYS A 9 8.155 -5.740 -14.089 1.00 2.30 H new ATOM 0 HG2 LYS A 9 10.187 -4.910 -13.516 1.00 2.15 H new ATOM 0 HG3 LYS A 9 9.287 -3.436 -13.220 1.00 2.15 H new ATOM 0 HD2 LYS A 9 8.977 -4.209 -10.814 1.00 3.21 H new ATOM 0 HD3 LYS A 9 10.070 -5.535 -11.161 1.00 3.21 H new ATOM 0 HE2 LYS A 9 11.825 -3.873 -11.837 1.00 31.04 H new ATOM 0 HE3 LYS A 9 10.732 -2.572 -11.405 1.00 31.04 H new ATOM 0 HZ1 LYS A 9 12.274 -3.051 -9.619 1.00 51.11 H new ATOM 0 HZ2 LYS A 9 10.688 -3.403 -9.125 1.00 51.11 H new ATOM 0 HZ3 LYS A 9 11.747 -4.663 -9.544 1.00 51.11 H new ATOM 159 N ILE A 10 4.865 -5.670 -12.884 1.00 15.11 N ATOM 160 CA ILE A 10 3.694 -6.409 -13.341 1.00 22.21 C ATOM 161 C ILE A 10 2.800 -5.536 -14.215 1.00 11.20 C ATOM 162 O ILE A 10 2.079 -6.038 -15.078 1.00 24.21 O ATOM 163 CB ILE A 10 2.869 -6.946 -12.156 1.00 31.23 C ATOM 164 CG1 ILE A 10 2.318 -8.336 -12.478 1.00 14.42 C ATOM 165 CG2 ILE A 10 1.737 -5.985 -11.822 1.00 53.45 C ATOM 166 CD1 ILE A 10 3.389 -9.394 -12.613 1.00 5.43 C ATOM 0 H ILE A 10 4.995 -5.669 -11.872 1.00 15.11 H new ATOM 0 HA ILE A 10 4.061 -7.251 -13.928 1.00 22.21 H new ATOM 0 HB ILE A 10 3.520 -7.028 -11.285 1.00 31.23 H new ATOM 0 HG12 ILE A 10 1.622 -8.633 -11.693 1.00 14.42 H new ATOM 0 HG13 ILE A 10 1.749 -8.286 -13.406 1.00 14.42 H new ATOM 0 HG21 ILE A 10 1.162 -6.377 -10.983 1.00 53.45 H new ATOM 0 HG22 ILE A 10 2.152 -5.013 -11.555 1.00 53.45 H new ATOM 0 HG23 ILE A 10 1.085 -5.876 -12.689 1.00 53.45 H new ATOM 0 HD11 ILE A 10 2.926 -10.354 -12.841 1.00 5.43 H new ATOM 0 HD12 ILE A 10 4.072 -9.120 -13.417 1.00 5.43 H new ATOM 0 HD13 ILE A 10 3.943 -9.472 -11.678 1.00 5.43 H new ATOM 178 N ILE A 11 2.854 -4.228 -13.987 1.00 45.23 N ATOM 179 CA ILE A 11 2.052 -3.285 -14.756 1.00 65.15 C ATOM 180 C ILE A 11 2.432 -3.316 -16.233 1.00 2.31 C ATOM 181 O ILE A 11 1.691 -2.828 -17.084 1.00 14.04 O ATOM 182 CB ILE A 11 2.211 -1.848 -14.227 1.00 11.33 C ATOM 183 CG1 ILE A 11 3.542 -1.254 -14.693 1.00 72.33 C ATOM 184 CG2 ILE A 11 2.120 -1.830 -12.707 1.00 10.44 C ATOM 185 CD1 ILE A 11 4.751 -2.000 -14.176 1.00 14.32 C ATOM 0 H ILE A 11 3.445 -3.797 -13.276 1.00 45.23 H new ATOM 0 HA ILE A 11 1.012 -3.591 -14.644 1.00 65.15 H new ATOM 0 HB ILE A 11 1.402 -1.237 -14.628 1.00 11.33 H new ATOM 0 HG12 ILE A 11 3.567 -1.249 -15.783 1.00 72.33 H new ATOM 0 HG13 ILE A 11 3.600 -0.215 -14.369 1.00 72.33 H new ATOM 0 HG21 ILE A 11 2.234 -0.807 -12.348 1.00 10.44 H new ATOM 0 HG22 ILE A 11 1.150 -2.218 -12.396 1.00 10.44 H new ATOM 0 HG23 ILE A 11 2.911 -2.452 -12.288 1.00 10.44 H new ATOM 0 HD11 ILE A 11 5.659 -1.523 -14.546 1.00 14.32 H new ATOM 0 HD12 ILE A 11 4.751 -1.983 -13.086 1.00 14.32 H new ATOM 0 HD13 ILE A 11 4.717 -3.033 -14.522 1.00 14.32 H new ATOM 197 N ALA A 12 3.591 -3.896 -16.528 1.00 34.21 N ATOM 198 CA ALA A 12 4.067 -3.995 -17.901 1.00 21.10 C ATOM 199 C ALA A 12 4.360 -5.443 -18.279 1.00 61.51 C ATOM 200 O ALA A 12 4.471 -5.779 -19.458 1.00 63.12 O ATOM 201 CB ALA A 12 5.309 -3.136 -18.092 1.00 72.21 C ATOM 0 H ALA A 12 4.217 -4.304 -15.834 1.00 34.21 H new ATOM 0 HA ALA A 12 3.279 -3.628 -18.559 1.00 21.10 H new ATOM 0 HB1 ALA A 12 5.654 -3.219 -19.123 1.00 72.21 H new ATOM 0 HB2 ALA A 12 5.069 -2.096 -17.873 1.00 72.21 H new ATOM 0 HB3 ALA A 12 6.095 -3.477 -17.418 1.00 72.21 H new