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=-0.159) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -58:sc= 0.0851 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.388 0.301 0.844 1.00 3.25 N ATOM 2 CA ARG A 1 5.053 0.047 -0.428 1.00 74.21 C ATOM 3 C ARG A 1 5.038 -1.442 -0.761 1.00 41.41 C ATOM 4 O ARG A 1 5.432 -1.847 -1.854 1.00 14.30 O ATOM 5 CB ARG A 1 6.495 0.556 -0.384 1.00 24.25 C ATOM 6 CG ARG A 1 6.712 1.837 -1.172 1.00 33.23 C ATOM 7 CD ARG A 1 7.507 2.857 -0.371 1.00 45.24 C ATOM 8 NE ARG A 1 6.732 3.408 0.736 1.00 22.42 N ATOM 9 CZ ARG A 1 7.264 4.116 1.726 1.00 4.12 C ATOM 10 NH1 ARG A 1 8.568 4.358 1.745 1.00 14.31 N ATOM 11 NH2 ARG A 1 6.493 4.583 2.699 1.00 41.41 N ATOM 0 H1 ARG A 1 4.350 1.326 1.017 1.00 3.25 H new ATOM 0 H2 ARG A 1 3.421 -0.081 0.813 1.00 3.25 H new ATOM 0 H3 ARG A 1 4.918 -0.161 1.611 1.00 3.25 H new ATOM 0 HA ARG A 1 4.510 0.582 -1.207 1.00 74.21 H new ATOM 0 HB2 ARG A 1 6.780 0.725 0.654 1.00 24.25 H new ATOM 0 HB3 ARG A 1 7.157 -0.217 -0.774 1.00 24.25 H new ATOM 0 HG2 ARG A 1 7.239 1.610 -2.099 1.00 33.23 H new ATOM 0 HG3 ARG A 1 5.748 2.262 -1.449 1.00 33.23 H new ATOM 0 HD2 ARG A 1 8.411 2.388 0.018 1.00 45.24 H new ATOM 0 HD3 ARG A 1 7.825 3.666 -1.029 1.00 45.24 H new ATOM 0 HE ARG A 1 5.726 3.240 0.750 1.00 22.42 H new ATOM 0 HH11 ARG A 1 9.164 4.000 0.999 1.00 14.31 H new ATOM 0 HH12 ARG A 1 8.975 4.902 2.506 1.00 14.31 H new ATOM 0 HH21 ARG A 1 5.490 4.399 2.688 1.00 41.41 H new ATOM 0 HH22 ARG A 1 6.903 5.126 3.458 1.00 41.41 H new ATOM 25 N MET A 2 4.582 -2.252 0.189 1.00 31.30 N ATOM 26 CA MET A 2 4.515 -3.695 -0.005 1.00 3.14 C ATOM 27 C MET A 2 3.599 -4.046 -1.173 1.00 32.23 C ATOM 28 O MET A 2 3.657 -5.152 -1.711 1.00 74.43 O ATOM 29 CB MET A 2 4.019 -4.380 1.270 1.00 3.41 C ATOM 30 CG MET A 2 5.036 -5.327 1.887 1.00 55.14 C ATOM 31 SD MET A 2 4.457 -6.059 3.430 1.00 11.11 S ATOM 32 CE MET A 2 6.013 -6.493 4.203 1.00 21.10 C ATOM 0 H MET A 2 4.254 -1.933 1.101 1.00 31.30 H new ATOM 0 HA MET A 2 5.519 -4.052 -0.234 1.00 3.14 H new ATOM 0 HB2 MET A 2 3.754 -3.618 2.002 1.00 3.41 H new ATOM 0 HB3 MET A 2 3.109 -4.935 1.044 1.00 3.41 H new ATOM 0 HG2 MET A 2 5.265 -6.121 1.176 1.00 55.14 H new ATOM 0 HG3 MET A 2 5.964 -4.787 2.072 1.00 55.14 H new ATOM 0 HE1 MET A 2 5.822 -6.958 5.170 1.00 21.10 H new ATOM 0 HE2 MET A 2 6.554 -7.192 3.565 1.00 21.10 H new ATOM 0 HE3 MET A 2 6.612 -5.594 4.345 1.00 21.10 H new ATOM 42 N LEU A 3 2.754 -3.097 -1.561 1.00 22.31 N ATOM 43 CA LEU A 3 1.824 -3.306 -2.667 1.00 71.35 C ATOM 44 C LEU A 3 2.334 -2.637 -3.939 1.00 74.20 C ATOM 45 O LEU A 3 1.695 -2.711 -4.990 1.00 2.13 O ATOM 46 CB LEU A 3 0.442 -2.760 -2.307 1.00 44.15 C ATOM 47 CG LEU A 3 -0.485 -3.718 -1.558 1.00 5.43 C ATOM 48 CD1 LEU A 3 -1.485 -2.944 -0.714 1.00 2.01 C ATOM 49 CD2 LEU A 3 -1.204 -4.636 -2.534 1.00 15.10 C ATOM 0 H LEU A 3 2.693 -2.176 -1.127 1.00 22.31 H new ATOM 0 HA LEU A 3 1.747 -4.378 -2.848 1.00 71.35 H new ATOM 0 HB2 LEU A 3 0.574 -1.865 -1.699 1.00 44.15 H new ATOM 0 HB3 LEU A 3 -0.055 -2.450 -3.226 1.00 44.15 H new ATOM 0 HG LEU A 3 0.121 -4.332 -0.892 1.00 5.43 H new ATOM 0 HD11 LEU A 3 -2.136 -3.643 -0.189 1.00 2.01 H new ATOM 0 HD12 LEU A 3 -0.951 -2.330 0.011 1.00 2.01 H new ATOM 0 HD13 LEU A 3 -2.086 -2.303 -1.359 1.00 2.01 H new ATOM 0 HD21 LEU A 3 -1.859 -5.311 -1.983 1.00 15.10 H new ATOM 0 HD22 LEU A 3 -1.797 -4.038 -3.226 1.00 15.10 H new ATOM 0 HD23 LEU A 3 -0.471 -5.218 -3.093 1.00 15.10 H new ATOM 61 N LEU A 4 3.487 -1.985 -3.838 1.00 4.24 N ATOM 62 CA LEU A 4 4.083 -1.303 -4.982 1.00 14.15 C ATOM 63 C LEU A 4 5.339 -2.028 -5.453 1.00 1.42 C ATOM 64 O LEU A 4 5.721 -1.939 -6.620 1.00 3.24 O ATOM 65 CB LEU A 4 4.422 0.144 -4.619 1.00 30.54 C ATOM 66 CG LEU A 4 5.611 0.760 -5.356 1.00 62.44 C ATOM 67 CD1 LEU A 4 5.413 2.258 -5.530 1.00 50.14 C ATOM 68 CD2 LEU A 4 6.906 0.474 -4.610 1.00 3.25 C ATOM 0 H LEU A 4 4.028 -1.914 -2.976 1.00 4.24 H new ATOM 0 HA LEU A 4 3.357 -1.306 -5.795 1.00 14.15 H new ATOM 0 HB2 LEU A 4 3.543 0.760 -4.809 1.00 30.54 H new ATOM 0 HB3 LEU A 4 4.619 0.192 -3.548 1.00 30.54 H new ATOM 0 HG LEU A 4 5.677 0.306 -6.345 1.00 62.44 H new ATOM 0 HD11 LEU A 4 6.269 2.679 -6.057 1.00 50.14 H new ATOM 0 HD12 LEU A 4 4.506 2.441 -6.107 1.00 50.14 H new ATOM 0 HD13 LEU A 4 5.321 2.729 -4.551 1.00 50.14 H new ATOM 0 HD21 LEU A 4 7.742 0.920 -5.149 1.00 3.25 H new ATOM 0 HD22 LEU A 4 6.851 0.901 -3.608 1.00 3.25 H new ATOM 0 HD23 LEU A 4 7.054 -0.603 -4.538 1.00 3.25 H new ATOM 80 N THR A 5 5.980 -2.749 -4.537 1.00 72.32 N ATOM 81 CA THR A 5 7.192 -3.491 -4.859 1.00 1.25 C ATOM 82 C THR A 5 6.891 -4.660 -5.790 1.00 31.42 C ATOM 83 O THR A 5 7.415 -4.752 -6.899 1.00 23.20 O ATOM 84 CB THR A 5 7.877 -4.026 -3.587 1.00 75.33 C ATOM 85 OG1 THR A 5 7.049 -3.780 -2.444 1.00 23.11 O ATOM 86 CG2 THR A 5 9.235 -3.368 -3.386 1.00 41.43 C ATOM 0 H THR A 5 5.679 -2.834 -3.566 1.00 72.32 H new ATOM 0 HA THR A 5 7.865 -2.795 -5.361 1.00 1.25 H new ATOM 0 HB THR A 5 8.024 -5.100 -3.705 1.00 75.33 H new ATOM 0 HG1 THR A 5 6.873 -2.819 -2.368 1.00 23.11 H new ATOM 0 HG21 THR A 5 9.700 -3.761 -2.482 1.00 41.43 H new ATOM 0 HG22 THR A 5 9.873 -3.581 -4.244 1.00 41.43 H new ATOM 0 HG23 THR A 5 9.106 -2.290 -3.288 1.00 41.43 H new ATOM 94 N PRO A 6 6.026 -5.577 -5.330 1.00 1.53 N ATOM 95 CA PRO A 6 5.635 -6.756 -6.106 1.00 21.21 C ATOM 96 C PRO A 6 4.767 -6.398 -7.308 1.00 64.41 C ATOM 97 O PRO A 6 4.675 -7.160 -8.270 1.00 40.14 O ATOM 98 CB PRO A 6 4.838 -7.594 -5.103 1.00 35.44 C ATOM 99 CG PRO A 6 4.318 -6.607 -4.115 1.00 64.23 C ATOM 100 CD PRO A 6 5.363 -5.530 -4.015 1.00 52.34 C ATOM 0 HA PRO A 6 6.499 -7.273 -6.523 1.00 21.21 H new ATOM 0 HB2 PRO A 6 4.025 -8.130 -5.593 1.00 35.44 H new ATOM 0 HB3 PRO A 6 5.469 -8.341 -4.622 1.00 35.44 H new ATOM 0 HG2 PRO A 6 3.363 -6.195 -4.441 1.00 64.23 H new ATOM 0 HG3 PRO A 6 4.148 -7.077 -3.146 1.00 64.23 H new ATOM 0 HD2 PRO A 6 4.917 -4.554 -3.824 1.00 52.34 H new ATOM 0 HD3 PRO A 6 6.065 -5.724 -3.204 1.00 52.34 H new ATOM 108 N LEU A 7 4.132 -5.232 -7.247 1.00 21.35 N ATOM 109 CA LEU A 7 3.271 -4.771 -8.331 1.00 72.14 C ATOM 110 C LEU A 7 4.080 -4.031 -9.391 1.00 45.14 C ATOM 111 O LEU A 7 3.654 -3.910 -10.539 1.00 51.41 O ATOM 112 CB LEU A 7 2.171 -3.860 -7.783 1.00 50.45 C ATOM 113 CG LEU A 7 0.961 -4.565 -7.169 1.00 14.24 C ATOM 114 CD1 LEU A 7 0.255 -5.418 -8.212 1.00 34.12 C ATOM 115 CD2 LEU A 7 1.383 -5.414 -5.980 1.00 4.22 C ATOM 0 H LEU A 7 4.197 -4.589 -6.458 1.00 21.35 H new ATOM 0 HA LEU A 7 2.812 -5.644 -8.795 1.00 72.14 H new ATOM 0 HB2 LEU A 7 2.609 -3.209 -7.027 1.00 50.45 H new ATOM 0 HB3 LEU A 7 1.821 -3.219 -8.592 1.00 50.45 H new ATOM 0 HG LEU A 7 0.263 -3.806 -6.817 1.00 14.24 H new ATOM 0 HD11 LEU A 7 -0.604 -5.912 -7.757 1.00 34.12 H new ATOM 0 HD12 LEU A 7 -0.083 -4.784 -9.032 1.00 34.12 H new ATOM 0 HD13 LEU A 7 0.945 -6.170 -8.595 1.00 34.12 H new ATOM 0 HD21 LEU A 7 0.508 -5.908 -5.557 1.00 4.22 H new ATOM 0 HD22 LEU A 7 2.101 -6.166 -6.307 1.00 4.22 H new ATOM 0 HD23 LEU A 7 1.842 -4.778 -5.223 1.00 4.22 H new ATOM 127 N ALA A 8 5.251 -3.538 -8.998 1.00 64.32 N ATOM 128 CA ALA A 8 6.121 -2.813 -9.915 1.00 74.44 C ATOM 129 C ALA A 8 6.854 -3.770 -10.848 1.00 12.33 C ATOM 130 O ALA A 8 8.085 -3.794 -10.889 1.00 64.31 O ATOM 131 CB ALA A 8 7.116 -1.964 -9.138 1.00 52.52 C ATOM 0 H ALA A 8 5.618 -3.628 -8.051 1.00 64.32 H new ATOM 0 HA ALA A 8 5.500 -2.157 -10.525 1.00 74.44 H new ATOM 0 HB1 ALA A 8 7.760 -1.428 -9.836 1.00 52.52 H new ATOM 0 HB2 ALA A 8 6.577 -1.248 -8.518 1.00 52.52 H new ATOM 0 HB3 ALA A 8 7.725 -2.607 -8.503 1.00 52.52 H new ATOM 137 N LYS A 9 6.091 -4.560 -11.596 1.00 54.43 N ATOM 138 CA LYS A 9 6.668 -5.519 -12.531 1.00 4.02 C ATOM 139 C LYS A 9 5.608 -6.045 -13.493 1.00 20.15 C ATOM 140 O LYS A 9 5.817 -6.072 -14.706 1.00 15.54 O ATOM 141 CB LYS A 9 7.304 -6.685 -11.769 1.00 2.30 C ATOM 142 CG LYS A 9 7.835 -7.783 -12.673 1.00 2.15 C ATOM 143 CD LYS A 9 7.091 -9.091 -12.458 1.00 3.21 C ATOM 144 CE LYS A 9 7.876 -10.039 -11.564 1.00 31.04 C ATOM 145 NZ LYS A 9 7.529 -11.463 -11.826 1.00 51.11 N ATOM 0 H LYS A 9 5.071 -4.555 -11.573 1.00 54.43 H new ATOM 0 HA LYS A 9 7.437 -5.008 -13.110 1.00 4.02 H new ATOM 0 HB2 LYS A 9 8.120 -6.305 -11.155 1.00 2.30 H new ATOM 0 HB3 LYS A 9 6.565 -7.110 -11.090 1.00 2.30 H new ATOM 0 HG2 LYS A 9 7.740 -7.476 -13.715 1.00 2.15 H new ATOM 0 HG3 LYS A 9 8.898 -7.932 -12.481 1.00 2.15 H new ATOM 0 HD2 LYS A 9 6.118 -8.888 -12.010 1.00 3.21 H new ATOM 0 HD3 LYS A 9 6.905 -9.567 -13.421 1.00 3.21 H new ATOM 0 HE2 LYS A 9 8.944 -9.890 -11.725 1.00 31.04 H new ATOM 0 HE3 LYS A 9 7.675 -9.803 -10.519 1.00 31.04 H new ATOM 0 HZ1 LYS A 9 8.085 -12.077 -11.197 1.00 51.11 H new ATOM 0 HZ2 LYS A 9 6.515 -11.612 -11.648 1.00 51.11 H new ATOM 0 HZ3 LYS A 9 7.744 -11.696 -12.816 1.00 51.11 H new ATOM 159 N ILE A 10 4.471 -6.461 -12.945 1.00 15.11 N ATOM 160 CA ILE A 10 3.379 -6.984 -13.757 1.00 22.21 C ATOM 161 C ILE A 10 2.444 -5.865 -14.207 1.00 11.20 C ATOM 162 O ILE A 10 1.474 -6.105 -14.925 1.00 24.21 O ATOM 163 CB ILE A 10 2.563 -8.040 -12.989 1.00 31.23 C ATOM 164 CG1 ILE A 10 1.490 -7.366 -12.131 1.00 14.42 C ATOM 165 CG2 ILE A 10 3.481 -8.893 -12.125 1.00 53.45 C ATOM 166 CD1 ILE A 10 2.053 -6.413 -11.101 1.00 5.43 C ATOM 0 H ILE A 10 4.282 -6.446 -11.943 1.00 15.11 H new ATOM 0 HA ILE A 10 3.832 -7.451 -14.632 1.00 22.21 H new ATOM 0 HB ILE A 10 2.068 -8.689 -13.711 1.00 31.23 H new ATOM 0 HG12 ILE A 10 0.804 -6.822 -12.781 1.00 14.42 H new ATOM 0 HG13 ILE A 10 0.906 -8.134 -11.623 1.00 14.42 H new ATOM 0 HG21 ILE A 10 2.890 -9.635 -11.588 1.00 53.45 H new ATOM 0 HG22 ILE A 10 4.210 -9.399 -12.758 1.00 53.45 H new ATOM 0 HG23 ILE A 10 4.002 -8.257 -11.409 1.00 53.45 H new ATOM 0 HD11 ILE A 10 1.237 -5.972 -10.529 1.00 5.43 H new ATOM 0 HD12 ILE A 10 2.716 -6.956 -10.427 1.00 5.43 H new ATOM 0 HD13 ILE A 10 2.613 -5.624 -11.603 1.00 5.43 H new ATOM 178 N ILE A 11 2.745 -4.643 -13.779 1.00 45.23 N ATOM 179 CA ILE A 11 1.934 -3.487 -14.140 1.00 65.15 C ATOM 180 C ILE A 11 2.455 -2.825 -15.411 1.00 2.31 C ATOM 181 O ILE A 11 2.080 -1.699 -15.735 1.00 14.04 O ATOM 182 CB ILE A 11 1.902 -2.445 -13.007 1.00 11.33 C ATOM 183 CG1 ILE A 11 3.323 -1.999 -12.655 1.00 72.33 C ATOM 184 CG2 ILE A 11 1.202 -3.015 -11.783 1.00 10.44 C ATOM 185 CD1 ILE A 11 3.873 -0.942 -13.588 1.00 14.32 C ATOM 0 H ILE A 11 3.544 -4.428 -13.182 1.00 45.23 H new ATOM 0 HA ILE A 11 0.922 -3.854 -14.313 1.00 65.15 H new ATOM 0 HB ILE A 11 1.342 -1.575 -13.349 1.00 11.33 H new ATOM 0 HG12 ILE A 11 3.332 -1.613 -11.636 1.00 72.33 H new ATOM 0 HG13 ILE A 11 3.982 -2.867 -12.673 1.00 72.33 H new ATOM 0 HG21 ILE A 11 1.187 -2.267 -10.991 1.00 10.44 H new ATOM 0 HG22 ILE A 11 0.179 -3.288 -12.043 1.00 10.44 H new ATOM 0 HG23 ILE A 11 1.737 -3.899 -11.437 1.00 10.44 H new ATOM 0 HD11 ILE A 11 4.883 -0.674 -13.279 1.00 14.32 H new ATOM 0 HD12 ILE A 11 3.896 -1.332 -14.606 1.00 14.32 H new ATOM 0 HD13 ILE A 11 3.236 -0.058 -13.552 1.00 14.32 H new ATOM 197 N ALA A 12 3.322 -3.533 -16.128 1.00 34.21 N ATOM 198 CA ALA A 12 3.892 -3.015 -17.365 1.00 21.10 C ATOM 199 C ALA A 12 4.308 -4.150 -18.295 1.00 61.51 C ATOM 200 O ALA A 12 4.024 -4.121 -19.493 1.00 63.12 O ATOM 201 CB ALA A 12 5.082 -2.116 -17.062 1.00 72.21 C ATOM 0 H ALA A 12 3.645 -4.466 -15.873 1.00 34.21 H new ATOM 0 HA ALA A 12 3.126 -2.427 -17.871 1.00 21.10 H new ATOM 0 HB1 ALA A 12 5.498 -1.736 -17.995 1.00 72.21 H new ATOM 0 HB2 ALA A 12 4.758 -1.280 -16.442 1.00 72.21 H new ATOM 0 HB3 ALA A 12 5.844 -2.687 -16.531 1.00 72.21 H new