USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 87 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 5 HIS :FLIP no HE2:sc= -0.629 F(o=-2.5,f=-0.63) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot -90:sc= 1.23 USER MOD Single : A 13 SER OG : rot -84:sc= 2.15 USER MOD ----------------------------------------------------------------- ATOM 10 N ARG A 2 -4.882 2.407 -2.230 1.00 0.00 N ATOM 11 CA ARG A 2 -3.775 1.504 -2.280 1.00 0.00 C ATOM 12 C ARG A 2 -2.797 2.404 -1.605 1.00 0.00 C ATOM 13 O ARG A 2 -2.970 3.622 -1.692 1.00 0.00 O ATOM 14 CB ARG A 2 -3.254 1.170 -3.706 1.00 0.00 C ATOM 15 CG ARG A 2 -4.342 0.590 -4.630 1.00 0.00 C ATOM 16 CD ARG A 2 -3.867 0.254 -6.051 1.00 0.00 C ATOM 17 NE ARG A 2 -2.879 -0.874 -5.980 1.00 0.00 N ATOM 18 CZ ARG A 2 -2.702 -1.785 -6.985 1.00 0.00 C ATOM 19 NH1 ARG A 2 -3.398 -1.697 -8.156 1.00 0.00 N ATOM 20 NH2 ARG A 2 -1.815 -2.807 -6.806 1.00 0.00 N ATOM 0 HA ARG A 2 -3.984 0.518 -1.865 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.847 2.074 -4.158 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.434 0.456 -3.628 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.743 -0.314 -4.173 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.162 1.305 -4.696 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.715 -0.027 -6.675 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.408 1.129 -6.512 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.310 -0.966 -5.138 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.067 -0.940 -8.296 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.249 -2.388 -8.891 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.295 -2.884 -5.932 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.672 -3.494 -7.546 1.00 0.00 H new ATOM 34 N CYS A 3 -1.786 1.857 -0.912 1.00 0.00 N ATOM 35 CA CYS A 3 -0.746 2.626 -0.279 1.00 0.00 C ATOM 36 C CYS A 3 0.451 2.175 -1.052 1.00 0.00 C ATOM 37 O CYS A 3 0.690 0.973 -1.196 1.00 0.00 O ATOM 38 CB CYS A 3 -0.604 2.350 1.240 1.00 0.00 C ATOM 39 SG CYS A 3 0.390 3.571 2.163 1.00 0.00 S ATOM 0 H CYS A 3 -1.682 0.850 -0.784 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.927 3.701 -0.303 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.600 2.309 1.680 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.156 1.365 1.374 1.00 0.00 H new ATOM 44 N CYS A 4 1.176 3.141 -1.648 1.00 0.00 N ATOM 45 CA CYS A 4 1.850 2.885 -2.890 1.00 0.00 C ATOM 46 C CYS A 4 3.201 3.534 -2.853 1.00 0.00 C ATOM 47 O CYS A 4 3.643 4.125 -3.835 1.00 0.00 O ATOM 48 CB CYS A 4 1.019 3.475 -4.066 1.00 0.00 C ATOM 49 SG CYS A 4 1.235 2.645 -5.670 1.00 0.00 S ATOM 0 H CYS A 4 1.296 4.085 -1.280 1.00 0.00 H new ATOM 0 HA CYS A 4 1.961 1.810 -3.035 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.037 3.438 -3.797 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.282 4.526 -4.182 1.00 0.00 H new ATOM 54 N HIS A 5 3.921 3.438 -1.718 1.00 0.00 N ATOM 55 CA HIS A 5 5.290 3.859 -1.677 1.00 0.00 C ATOM 56 C HIS A 5 5.863 2.878 -0.701 1.00 0.00 C ATOM 57 O HIS A 5 5.064 2.320 0.053 1.00 0.00 O ATOM 58 CB HIS A 5 5.520 5.341 -1.246 1.00 0.00 C ATOM 59 CG HIS A 5 4.939 5.786 0.078 1.00 0.00 C ATOM 60 ND1 HIS A 5 4.764 5.121 1.244 1.00 0.00 N flip ATOM 61 CD2 HIS A 5 4.594 7.092 0.314 1.00 0.00 C flip ATOM 62 CE1 HIS A 5 4.306 6.025 2.165 1.00 0.00 C flip ATOM 63 NE2 HIS A 5 4.212 7.207 1.577 1.00 0.00 N flip ATOM 0 H HIS A 5 3.560 3.073 -0.837 1.00 0.00 H new ATOM 0 HA HIS A 5 5.756 3.858 -2.662 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.595 5.519 -1.217 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.111 5.984 -2.025 1.00 0.00 H new ATOM 0 HD1 HIS A 5 4.941 4.130 1.407 1.00 0.00 H new ATOM 0 HD2 HIS A 5 4.628 7.893 -0.409 1.00 0.00 H new ATOM 0 HE1 HIS A 5 4.063 5.810 3.195 1.00 0.00 H new ATOM 71 N PRO A 6 7.167 2.602 -0.642 1.00 0.00 N ATOM 72 CA PRO A 6 7.688 1.479 0.133 1.00 0.00 C ATOM 73 C PRO A 6 7.665 1.715 1.621 1.00 0.00 C ATOM 74 O PRO A 6 8.031 0.816 2.372 1.00 0.00 O ATOM 75 CB PRO A 6 9.151 1.340 -0.320 1.00 0.00 C ATOM 76 CG PRO A 6 9.164 1.905 -1.740 1.00 0.00 C ATOM 77 CD PRO A 6 8.131 3.030 -1.664 1.00 0.00 C ATOM 0 HA PRO A 6 7.074 0.595 -0.039 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.824 1.894 0.334 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.475 0.299 -0.303 1.00 0.00 H new ATOM 0 HG2 PRO A 6 10.150 2.278 -2.018 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.889 1.152 -2.478 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.599 3.976 -1.392 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.643 3.181 -2.627 1.00 0.00 H new ATOM 85 N ALA A 7 7.250 2.914 2.068 1.00 0.00 N ATOM 86 CA ALA A 7 7.233 3.282 3.461 1.00 0.00 C ATOM 87 C ALA A 7 5.861 3.010 4.016 1.00 0.00 C ATOM 88 O ALA A 7 5.544 3.424 5.127 1.00 0.00 O ATOM 89 CB ALA A 7 7.559 4.773 3.671 1.00 0.00 C ATOM 0 H ALA A 7 6.916 3.652 1.448 1.00 0.00 H new ATOM 0 HA ALA A 7 7.995 2.693 3.972 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.535 5.004 4.736 1.00 0.00 H new ATOM 0 HB2 ALA A 7 8.552 4.988 3.276 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.821 5.384 3.150 1.00 0.00 H new ATOM 95 N CYS A 8 5.010 2.297 3.247 1.00 0.00 N ATOM 96 CA CYS A 8 3.679 1.943 3.677 1.00 0.00 C ATOM 97 C CYS A 8 3.719 0.673 4.485 1.00 0.00 C ATOM 98 O CYS A 8 2.733 0.311 5.125 1.00 0.00 O ATOM 99 CB CYS A 8 2.729 1.695 2.488 1.00 0.00 C ATOM 100 SG CYS A 8 2.295 3.202 1.586 1.00 0.00 S ATOM 0 H CYS A 8 5.246 1.960 2.314 1.00 0.00 H new ATOM 0 HA CYS A 8 3.311 2.783 4.266 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.197 0.991 1.800 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.817 1.224 2.854 1.00 0.00 H new ATOM 105 N GLY A 9 4.855 -0.058 4.475 1.00 0.00 N ATOM 106 CA GLY A 9 5.056 -1.178 5.365 1.00 0.00 C ATOM 107 C GLY A 9 4.203 -2.329 4.938 1.00 0.00 C ATOM 108 O GLY A 9 4.375 -2.854 3.842 1.00 0.00 O ATOM 0 H GLY A 9 5.640 0.124 3.849 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.106 -1.472 5.362 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.808 -0.890 6.387 1.00 0.00 H new ATOM 112 N LYS A 10 3.234 -2.739 5.792 1.00 0.00 N ATOM 113 CA LYS A 10 2.367 -3.864 5.521 1.00 0.00 C ATOM 114 C LYS A 10 1.008 -3.362 5.150 1.00 0.00 C ATOM 115 O LYS A 10 0.024 -4.098 5.177 1.00 0.00 O ATOM 116 CB LYS A 10 2.233 -4.841 6.714 1.00 0.00 C ATOM 117 CG LYS A 10 3.590 -5.393 7.190 1.00 0.00 C ATOM 118 CD LYS A 10 3.487 -6.430 8.322 1.00 0.00 C ATOM 119 CE LYS A 10 2.800 -5.907 9.591 1.00 0.00 C ATOM 120 NZ LYS A 10 2.840 -6.918 10.676 1.00 0.00 N ATOM 0 H LYS A 10 3.048 -2.284 6.685 1.00 0.00 H new ATOM 0 HA LYS A 10 2.823 -4.420 4.702 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.743 -4.330 7.543 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.589 -5.672 6.426 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.102 -5.847 6.342 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.209 -4.562 7.529 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.938 -7.298 7.956 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.490 -6.772 8.579 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.291 -4.993 9.924 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.765 -5.649 9.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.369 -6.538 11.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.350 -7.781 10.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.829 -7.144 10.903 1.00 0.00 H new ATOM 134 N TYR A 11 0.948 -2.083 4.750 1.00 0.00 N ATOM 135 CA TYR A 11 -0.206 -1.521 4.086 1.00 0.00 C ATOM 136 C TYR A 11 0.165 -1.374 2.638 1.00 0.00 C ATOM 137 O TYR A 11 -0.664 -0.980 1.817 1.00 0.00 O ATOM 138 CB TYR A 11 -0.622 -0.121 4.611 1.00 0.00 C ATOM 139 CG TYR A 11 -0.962 -0.143 6.086 1.00 0.00 C ATOM 140 CD1 TYR A 11 -1.821 -1.118 6.628 1.00 0.00 C ATOM 141 CD2 TYR A 11 -0.462 0.856 6.940 1.00 0.00 C ATOM 142 CE1 TYR A 11 -2.177 -1.094 7.984 1.00 0.00 C ATOM 143 CE2 TYR A 11 -0.816 0.886 8.298 1.00 0.00 C ATOM 144 CZ TYR A 11 -1.684 -0.082 8.821 1.00 0.00 C ATOM 145 OH TYR A 11 -2.084 -0.013 10.180 1.00 0.00 O ATOM 0 H TYR A 11 1.709 -1.418 4.885 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.051 -2.185 4.267 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.189 0.586 4.437 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.483 0.236 4.046 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.212 -1.896 5.989 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.203 1.610 6.546 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.831 -1.855 8.384 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.418 1.657 8.941 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.645 0.749 10.612 1.00 0.00 H new ATOM 155 N TYR A 12 1.435 -1.700 2.299 1.00 0.00 N ATOM 156 CA TYR A 12 2.028 -1.508 1.001 1.00 0.00 C ATOM 157 C TYR A 12 1.356 -2.434 0.029 1.00 0.00 C ATOM 158 O TYR A 12 1.446 -3.655 0.141 1.00 0.00 O ATOM 159 CB TYR A 12 3.557 -1.766 1.042 1.00 0.00 C ATOM 160 CG TYR A 12 4.263 -1.539 -0.266 1.00 0.00 C ATOM 161 CD1 TYR A 12 4.014 -0.413 -1.072 1.00 0.00 C ATOM 162 CD2 TYR A 12 5.201 -2.491 -0.697 1.00 0.00 C ATOM 163 CE1 TYR A 12 4.666 -0.265 -2.299 1.00 0.00 C ATOM 164 CE2 TYR A 12 5.860 -2.343 -1.920 1.00 0.00 C ATOM 165 CZ TYR A 12 5.576 -1.238 -2.728 1.00 0.00 C ATOM 166 OH TYR A 12 6.113 -1.173 -4.026 1.00 0.00 O ATOM 0 H TYR A 12 2.082 -2.120 2.967 1.00 0.00 H new ATOM 0 HA TYR A 12 1.886 -0.475 0.685 1.00 0.00 H new ATOM 0 HB2 TYR A 12 4.002 -1.118 1.798 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.731 -2.794 1.361 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.315 0.341 -0.741 1.00 0.00 H new ATOM 0 HD2 TYR A 12 5.416 -3.348 -0.076 1.00 0.00 H new ATOM 0 HE1 TYR A 12 4.468 0.599 -2.916 1.00 0.00 H new ATOM 0 HE2 TYR A 12 6.584 -3.078 -2.239 1.00 0.00 H new ATOM 0 HH TYR A 12 5.541 -1.677 -4.642 1.00 0.00 H new ATOM 176 N SER A 13 0.618 -1.833 -0.920 1.00 0.00 N ATOM 177 CA SER A 13 -0.374 -2.522 -1.696 1.00 0.00 C ATOM 178 C SER A 13 -0.111 -2.179 -3.132 1.00 0.00 C ATOM 179 O SER A 13 -0.993 -2.254 -3.982 1.00 0.00 O ATOM 180 CB SER A 13 -1.807 -2.120 -1.251 1.00 0.00 C ATOM 181 OG SER A 13 -1.804 -0.884 -0.536 1.00 0.00 O ATOM 0 H SER A 13 0.710 -0.845 -1.156 1.00 0.00 H new ATOM 0 HA SER A 13 -0.311 -3.600 -1.550 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.451 -2.034 -2.127 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.228 -2.905 -0.622 1.00 0.00 H new ATOM 0 HG SER A 13 -1.587 -1.051 0.405 1.00 0.00 H new ATOM 187 N CYS A 14 1.149 -1.837 -3.450 1.00 0.00 N ATOM 188 CA CYS A 14 1.604 -1.695 -4.811 1.00 0.00 C ATOM 189 C CYS A 14 2.888 -2.527 -4.887 1.00 0.00 C ATOM 190 O CYS A 14 3.966 -2.011 -5.219 1.00 0.00 O ATOM 191 CB CYS A 14 1.947 -0.246 -5.211 1.00 0.00 C ATOM 192 SG CYS A 14 0.467 0.795 -5.342 1.00 0.00 S ATOM 0 H CYS A 14 1.872 -1.654 -2.754 1.00 0.00 H new ATOM 0 HA CYS A 14 0.810 -2.013 -5.487 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.626 0.182 -4.474 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.473 -0.249 -6.166 1.00 0.00 H new