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= -0.0877 (180deg=-0.098) 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+ 169:sc= 0 (180deg=-0.0764) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.205 -2.264 1.245 1.00 3.25 N ATOM 2 CA ARG A 1 3.973 -1.832 0.084 1.00 74.21 C ATOM 3 C ARG A 1 4.729 -3.005 -0.533 1.00 41.41 C ATOM 4 O ARG A 1 5.363 -2.865 -1.579 1.00 14.30 O ATOM 5 CB ARG A 1 4.956 -0.728 0.477 1.00 24.25 C ATOM 6 CG ARG A 1 4.495 0.666 0.085 1.00 33.23 C ATOM 7 CD ARG A 1 5.191 1.737 0.910 1.00 45.24 C ATOM 8 NE ARG A 1 5.695 2.827 0.080 1.00 22.42 N ATOM 9 CZ ARG A 1 4.918 3.766 -0.450 1.00 4.12 C ATOM 10 NH1 ARG A 1 3.610 3.748 -0.235 1.00 14.31 N ATOM 11 NH2 ARG A 1 5.450 4.727 -1.195 1.00 41.41 N ATOM 0 H1 ARG A 1 2.712 -1.447 1.659 1.00 3.25 H new ATOM 0 H2 ARG A 1 2.507 -2.978 0.954 1.00 3.25 H new ATOM 0 H3 ARG A 1 3.847 -2.676 1.952 1.00 3.25 H new ATOM 0 HA ARG A 1 3.276 -1.440 -0.657 1.00 74.21 H new ATOM 0 HB2 ARG A 1 5.113 -0.760 1.555 1.00 24.25 H new ATOM 0 HB3 ARG A 1 5.920 -0.928 0.009 1.00 24.25 H new ATOM 0 HG2 ARG A 1 4.696 0.833 -0.973 1.00 33.23 H new ATOM 0 HG3 ARG A 1 3.416 0.745 0.220 1.00 33.23 H new ATOM 0 HD2 ARG A 1 4.495 2.136 1.648 1.00 45.24 H new ATOM 0 HD3 ARG A 1 6.018 1.289 1.461 1.00 45.24 H new ATOM 0 HE ARG A 1 6.698 2.870 -0.103 1.00 22.42 H new ATOM 0 HH11 ARG A 1 3.198 3.012 0.338 1.00 14.31 H new ATOM 0 HH12 ARG A 1 3.016 4.470 -0.643 1.00 14.31 H new ATOM 0 HH21 ARG A 1 6.456 4.745 -1.361 1.00 41.41 H new ATOM 0 HH22 ARG A 1 4.853 5.447 -1.601 1.00 41.41 H new ATOM 25 N MET A 2 4.658 -4.159 0.122 1.00 31.30 N ATOM 26 CA MET A 2 5.337 -5.355 -0.364 1.00 3.14 C ATOM 27 C MET A 2 4.520 -6.036 -1.458 1.00 32.23 C ATOM 28 O MET A 2 4.930 -7.060 -2.006 1.00 74.43 O ATOM 29 CB MET A 2 5.580 -6.332 0.789 1.00 3.41 C ATOM 30 CG MET A 2 4.324 -7.050 1.254 1.00 55.14 C ATOM 31 SD MET A 2 4.276 -7.277 3.041 1.00 11.11 S ATOM 32 CE MET A 2 2.526 -7.063 3.362 1.00 21.10 C ATOM 0 H MET A 2 4.138 -4.292 0.989 1.00 31.30 H new ATOM 0 HA MET A 2 6.296 -5.054 -0.785 1.00 3.14 H new ATOM 0 HB2 MET A 2 6.317 -7.072 0.478 1.00 3.41 H new ATOM 0 HB3 MET A 2 6.010 -5.788 1.630 1.00 3.41 H new ATOM 0 HG2 MET A 2 3.448 -6.482 0.940 1.00 55.14 H new ATOM 0 HG3 MET A 2 4.265 -8.023 0.766 1.00 55.14 H new ATOM 0 HE1 MET A 2 2.336 -7.175 4.429 1.00 21.10 H new ATOM 0 HE2 MET A 2 2.216 -6.069 3.040 1.00 21.10 H new ATOM 0 HE3 MET A 2 1.961 -7.815 2.812 1.00 21.10 H new ATOM 42 N LEU A 3 3.363 -5.463 -1.769 1.00 22.31 N ATOM 43 CA LEU A 3 2.488 -6.015 -2.799 1.00 71.35 C ATOM 44 C LEU A 3 2.545 -5.174 -4.070 1.00 74.20 C ATOM 45 O LEU A 3 2.311 -5.676 -5.170 1.00 2.13 O ATOM 46 CB LEU A 3 1.049 -6.090 -2.286 1.00 44.15 C ATOM 47 CG LEU A 3 0.838 -6.873 -0.990 1.00 5.43 C ATOM 48 CD1 LEU A 3 -0.480 -6.483 -0.340 1.00 2.01 C ATOM 49 CD2 LEU A 3 0.880 -8.370 -1.259 1.00 15.10 C ATOM 0 H LEU A 3 3.008 -4.617 -1.323 1.00 22.31 H new ATOM 0 HA LEU A 3 2.835 -7.021 -3.036 1.00 71.35 H new ATOM 0 HB2 LEU A 3 0.685 -5.074 -2.136 1.00 44.15 H new ATOM 0 HB3 LEU A 3 0.431 -6.539 -3.063 1.00 44.15 H new ATOM 0 HG LEU A 3 1.646 -6.625 -0.302 1.00 5.43 H new ATOM 0 HD11 LEU A 3 -0.613 -7.050 0.581 1.00 2.01 H new ATOM 0 HD12 LEU A 3 -0.472 -5.417 -0.112 1.00 2.01 H new ATOM 0 HD13 LEU A 3 -1.301 -6.702 -1.023 1.00 2.01 H new ATOM 0 HD21 LEU A 3 0.728 -8.912 -0.325 1.00 15.10 H new ATOM 0 HD22 LEU A 3 0.093 -8.635 -1.965 1.00 15.10 H new ATOM 0 HD23 LEU A 3 1.849 -8.637 -1.680 1.00 15.10 H new ATOM 61 N LEU A 4 2.858 -3.893 -3.911 1.00 4.24 N ATOM 62 CA LEU A 4 2.949 -2.982 -5.047 1.00 14.15 C ATOM 63 C LEU A 4 4.367 -2.949 -5.608 1.00 1.42 C ATOM 64 O LEU A 4 4.579 -2.600 -6.770 1.00 3.24 O ATOM 65 CB LEU A 4 2.519 -1.573 -4.631 1.00 30.54 C ATOM 66 CG LEU A 4 3.312 -0.941 -3.487 1.00 62.44 C ATOM 67 CD1 LEU A 4 4.497 -0.158 -4.027 1.00 50.14 C ATOM 68 CD2 LEU A 4 2.413 -0.042 -2.649 1.00 3.25 C ATOM 0 H LEU A 4 3.053 -3.462 -3.007 1.00 4.24 H new ATOM 0 HA LEU A 4 2.279 -3.345 -5.827 1.00 14.15 H new ATOM 0 HB2 LEU A 4 2.592 -0.921 -5.501 1.00 30.54 H new ATOM 0 HB3 LEU A 4 1.468 -1.605 -4.344 1.00 30.54 H new ATOM 0 HG LEU A 4 3.692 -1.739 -2.849 1.00 62.44 H new ATOM 0 HD11 LEU A 4 5.049 0.284 -3.198 1.00 50.14 H new ATOM 0 HD12 LEU A 4 5.153 -0.828 -4.583 1.00 50.14 H new ATOM 0 HD13 LEU A 4 4.140 0.632 -4.688 1.00 50.14 H new ATOM 0 HD21 LEU A 4 2.993 0.400 -1.839 1.00 3.25 H new ATOM 0 HD22 LEU A 4 2.004 0.750 -3.276 1.00 3.25 H new ATOM 0 HD23 LEU A 4 1.597 -0.631 -2.231 1.00 3.25 H new ATOM 80 N THR A 5 5.336 -3.317 -4.775 1.00 72.32 N ATOM 81 CA THR A 5 6.734 -3.330 -5.188 1.00 1.25 C ATOM 82 C THR A 5 6.990 -4.418 -6.222 1.00 31.42 C ATOM 83 O THR A 5 7.446 -4.155 -7.336 1.00 23.20 O ATOM 84 CB THR A 5 7.671 -3.549 -3.986 1.00 75.33 C ATOM 85 OG1 THR A 5 8.021 -2.289 -3.401 1.00 23.11 O ATOM 86 CG2 THR A 5 8.933 -4.285 -4.411 1.00 41.43 C ATOM 0 H THR A 5 5.178 -3.610 -3.811 1.00 72.32 H new ATOM 0 HA THR A 5 6.943 -2.356 -5.630 1.00 1.25 H new ATOM 0 HB THR A 5 7.145 -4.157 -3.250 1.00 75.33 H new ATOM 0 HG1 THR A 5 8.616 -2.437 -2.636 1.00 23.11 H new ATOM 0 HG21 THR A 5 9.580 -4.428 -3.545 1.00 41.43 H new ATOM 0 HG22 THR A 5 8.665 -5.256 -4.828 1.00 41.43 H new ATOM 0 HG23 THR A 5 9.460 -3.699 -5.164 1.00 41.43 H new ATOM 94 N PRO A 6 6.691 -5.672 -5.852 1.00 1.53 N ATOM 95 CA PRO A 6 6.881 -6.826 -6.735 1.00 21.21 C ATOM 96 C PRO A 6 5.898 -6.832 -7.901 1.00 64.41 C ATOM 97 O PRO A 6 6.172 -7.405 -8.955 1.00 40.14 O ATOM 98 CB PRO A 6 6.627 -8.023 -5.815 1.00 35.44 C ATOM 99 CG PRO A 6 5.741 -7.494 -4.742 1.00 64.23 C ATOM 100 CD PRO A 6 6.144 -6.060 -4.540 1.00 52.34 C ATOM 0 HA PRO A 6 7.869 -6.828 -7.196 1.00 21.21 H new ATOM 0 HB2 PRO A 6 6.151 -8.842 -6.354 1.00 35.44 H new ATOM 0 HB3 PRO A 6 7.559 -8.411 -5.404 1.00 35.44 H new ATOM 0 HG2 PRO A 6 4.692 -7.567 -5.031 1.00 64.23 H new ATOM 0 HG3 PRO A 6 5.859 -8.066 -3.822 1.00 64.23 H new ATOM 0 HD2 PRO A 6 5.293 -5.439 -4.260 1.00 52.34 H new ATOM 0 HD3 PRO A 6 6.887 -5.959 -3.749 1.00 52.34 H new ATOM 108 N LEU A 7 4.751 -6.191 -7.704 1.00 21.35 N ATOM 109 CA LEU A 7 3.726 -6.121 -8.739 1.00 72.14 C ATOM 110 C LEU A 7 3.960 -4.927 -9.660 1.00 45.14 C ATOM 111 O LEU A 7 3.482 -4.901 -10.793 1.00 51.41 O ATOM 112 CB LEU A 7 2.337 -6.025 -8.104 1.00 50.45 C ATOM 113 CG LEU A 7 1.159 -5.944 -9.076 1.00 14.24 C ATOM 114 CD1 LEU A 7 0.263 -7.166 -8.931 1.00 34.12 C ATOM 115 CD2 LEU A 7 0.363 -4.668 -8.844 1.00 4.22 C ATOM 0 H LEU A 7 4.508 -5.712 -6.837 1.00 21.35 H new ATOM 0 HA LEU A 7 3.785 -7.032 -9.335 1.00 72.14 H new ATOM 0 HB2 LEU A 7 2.193 -6.893 -7.461 1.00 50.45 H new ATOM 0 HB3 LEU A 7 2.313 -5.145 -7.461 1.00 50.45 H new ATOM 0 HG LEU A 7 1.552 -5.924 -10.093 1.00 14.24 H new ATOM 0 HD11 LEU A 7 -0.570 -7.091 -9.630 1.00 34.12 H new ATOM 0 HD12 LEU A 7 0.838 -8.066 -9.146 1.00 34.12 H new ATOM 0 HD13 LEU A 7 -0.122 -7.216 -7.912 1.00 34.12 H new ATOM 0 HD21 LEU A 7 -0.471 -4.627 -9.544 1.00 4.22 H new ATOM 0 HD22 LEU A 7 -0.019 -4.658 -7.823 1.00 4.22 H new ATOM 0 HD23 LEU A 7 1.009 -3.803 -8.998 1.00 4.22 H new ATOM 127 N ALA A 8 4.701 -3.942 -9.164 1.00 64.32 N ATOM 128 CA ALA A 8 5.004 -2.747 -9.942 1.00 74.44 C ATOM 129 C ALA A 8 5.567 -3.112 -11.312 1.00 12.33 C ATOM 130 O ALA A 8 5.377 -2.385 -12.286 1.00 64.31 O ATOM 131 CB ALA A 8 5.981 -1.859 -9.188 1.00 52.52 C ATOM 0 H ALA A 8 5.103 -3.948 -8.226 1.00 64.32 H new ATOM 0 HA ALA A 8 4.075 -2.198 -10.094 1.00 74.44 H new ATOM 0 HB1 ALA A 8 6.198 -0.971 -9.781 1.00 52.52 H new ATOM 0 HB2 ALA A 8 5.542 -1.561 -8.236 1.00 52.52 H new ATOM 0 HB3 ALA A 8 6.905 -2.408 -9.005 1.00 52.52 H new ATOM 137 N LYS A 9 6.262 -4.243 -11.378 1.00 54.43 N ATOM 138 CA LYS A 9 6.852 -4.706 -12.627 1.00 4.02 C ATOM 139 C LYS A 9 5.790 -5.303 -13.545 1.00 20.15 C ATOM 140 O LYS A 9 5.581 -4.826 -14.660 1.00 15.54 O ATOM 141 CB LYS A 9 7.941 -5.746 -12.347 1.00 2.30 C ATOM 142 CG LYS A 9 9.245 -5.473 -13.075 1.00 2.15 C ATOM 143 CD LYS A 9 9.876 -4.168 -12.618 1.00 3.21 C ATOM 144 CE LYS A 9 11.387 -4.188 -12.796 1.00 31.04 C ATOM 145 NZ LYS A 9 11.777 -4.491 -14.201 1.00 51.11 N ATOM 0 H LYS A 9 6.430 -4.856 -10.580 1.00 54.43 H new ATOM 0 HA LYS A 9 7.298 -3.846 -13.128 1.00 4.02 H new ATOM 0 HB2 LYS A 9 8.133 -5.778 -11.275 1.00 2.30 H new ATOM 0 HB3 LYS A 9 7.573 -6.731 -12.635 1.00 2.30 H new ATOM 0 HG2 LYS A 9 9.939 -6.295 -12.900 1.00 2.15 H new ATOM 0 HG3 LYS A 9 9.062 -5.433 -14.149 1.00 2.15 H new ATOM 0 HD2 LYS A 9 9.452 -3.339 -13.185 1.00 3.21 H new ATOM 0 HD3 LYS A 9 9.634 -3.993 -11.570 1.00 3.21 H new ATOM 0 HE2 LYS A 9 11.800 -3.222 -12.505 1.00 31.04 H new ATOM 0 HE3 LYS A 9 11.821 -4.934 -12.130 1.00 31.04 H new ATOM 0 HZ1 LYS A 9 12.794 -4.314 -14.325 1.00 51.11 H new ATOM 0 HZ2 LYS A 9 11.571 -5.489 -14.411 1.00 51.11 H new ATOM 0 HZ3 LYS A 9 11.238 -3.882 -14.850 1.00 51.11 H new ATOM 159 N ILE A 10 5.120 -6.347 -13.065 1.00 15.11 N ATOM 160 CA ILE A 10 4.077 -7.005 -13.842 1.00 22.21 C ATOM 161 C ILE A 10 3.045 -6.000 -14.342 1.00 11.20 C ATOM 162 O ILE A 10 2.390 -6.222 -15.360 1.00 24.21 O ATOM 163 CB ILE A 10 3.361 -8.092 -13.016 1.00 31.23 C ATOM 164 CG1 ILE A 10 3.013 -9.289 -13.901 1.00 14.42 C ATOM 165 CG2 ILE A 10 2.109 -7.522 -12.367 1.00 53.45 C ATOM 166 CD1 ILE A 10 4.226 -10.038 -14.411 1.00 5.43 C ATOM 0 H ILE A 10 5.281 -6.754 -12.144 1.00 15.11 H new ATOM 0 HA ILE A 10 4.568 -7.472 -14.696 1.00 22.21 H new ATOM 0 HB ILE A 10 4.033 -8.432 -12.228 1.00 31.23 H new ATOM 0 HG12 ILE A 10 2.383 -9.976 -13.337 1.00 14.42 H new ATOM 0 HG13 ILE A 10 2.426 -8.943 -14.752 1.00 14.42 H new ATOM 0 HG21 ILE A 10 1.613 -8.300 -11.787 1.00 53.45 H new ATOM 0 HG22 ILE A 10 2.383 -6.698 -11.709 1.00 53.45 H new ATOM 0 HG23 ILE A 10 1.432 -7.159 -13.140 1.00 53.45 H new ATOM 0 HD11 ILE A 10 3.903 -10.874 -15.031 1.00 5.43 H new ATOM 0 HD12 ILE A 10 4.847 -9.365 -15.003 1.00 5.43 H new ATOM 0 HD13 ILE A 10 4.803 -10.415 -13.566 1.00 5.43 H new ATOM 178 N ILE A 11 2.908 -4.893 -13.619 1.00 45.23 N ATOM 179 CA ILE A 11 1.958 -3.852 -13.991 1.00 65.15 C ATOM 180 C ILE A 11 2.153 -3.421 -15.441 1.00 2.31 C ATOM 181 O ILE A 11 1.221 -2.949 -16.090 1.00 14.04 O ATOM 182 CB ILE A 11 2.090 -2.618 -13.079 1.00 11.33 C ATOM 183 CG1 ILE A 11 0.711 -2.027 -12.781 1.00 72.33 C ATOM 184 CG2 ILE A 11 2.991 -1.576 -13.724 1.00 10.44 C ATOM 185 CD1 ILE A 11 -0.170 -2.935 -11.951 1.00 14.32 C ATOM 0 H ILE A 11 3.442 -4.694 -12.773 1.00 45.23 H new ATOM 0 HA ILE A 11 0.962 -4.278 -13.872 1.00 65.15 H new ATOM 0 HB ILE A 11 2.543 -2.928 -12.137 1.00 11.33 H new ATOM 0 HG12 ILE A 11 0.836 -1.079 -12.258 1.00 72.33 H new ATOM 0 HG13 ILE A 11 0.208 -1.808 -13.723 1.00 72.33 H new ATOM 0 HG21 ILE A 11 3.074 -0.710 -13.067 1.00 10.44 H new ATOM 0 HG22 ILE A 11 3.980 -2.003 -13.889 1.00 10.44 H new ATOM 0 HG23 ILE A 11 2.565 -1.268 -14.679 1.00 10.44 H new ATOM 0 HD11 ILE A 11 -1.131 -2.451 -11.779 1.00 14.32 H new ATOM 0 HD12 ILE A 11 -0.326 -3.874 -12.481 1.00 14.32 H new ATOM 0 HD13 ILE A 11 0.312 -3.134 -10.994 1.00 14.32 H new ATOM 197 N ALA A 12 3.373 -3.590 -15.944 1.00 34.21 N ATOM 198 CA ALA A 12 3.690 -3.223 -17.318 1.00 21.10 C ATOM 199 C ALA A 12 4.093 -4.447 -18.134 1.00 61.51 C ATOM 200 O ALA A 12 3.918 -4.478 -19.353 1.00 63.12 O ATOM 201 CB ALA A 12 4.797 -2.181 -17.343 1.00 72.21 C ATOM 0 H ALA A 12 4.157 -3.979 -15.420 1.00 34.21 H new ATOM 0 HA ALA A 12 2.795 -2.797 -17.770 1.00 21.10 H new ATOM 0 HB1 ALA A 12 5.024 -1.916 -18.376 1.00 72.21 H new ATOM 0 HB2 ALA A 12 4.472 -1.292 -16.803 1.00 72.21 H new ATOM 0 HB3 ALA A 12 5.690 -2.587 -16.868 1.00 72.21 H new