USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 75 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 LYS N :NH3+ -124:sc= 0.126 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 163:sc= -0.0949 (180deg=-0.46) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 9.141 3.571 1.008 1.00 1.00 N ATOM 2 CA LYS A 1 7.851 3.533 0.291 1.00 1.00 C ATOM 3 C LYS A 1 6.854 2.647 1.023 1.00 1.00 C ATOM 4 O LYS A 1 7.162 2.084 2.078 1.00 1.00 O ATOM 5 CB LYS A 1 8.060 3.032 -1.139 1.00 1.00 C ATOM 6 CG LYS A 1 8.618 4.083 -2.080 1.00 1.00 C ATOM 7 CD LYS A 1 7.614 5.205 -2.314 1.00 1.00 C ATOM 8 CE LYS A 1 8.121 6.223 -3.322 1.00 1.00 C ATOM 9 NZ LYS A 1 8.504 5.586 -4.614 1.00 1.00 N ATOM 0 H1 LYS A 1 9.391 4.558 1.221 1.00 1.00 H new ATOM 0 H2 LYS A 1 9.061 3.034 1.895 1.00 1.00 H new ATOM 0 H3 LYS A 1 9.881 3.148 0.413 1.00 1.00 H new ATOM 0 HA LYS A 1 7.445 4.544 0.255 1.00 1.00 H new ATOM 0 HB2 LYS A 1 8.738 2.178 -1.120 1.00 1.00 H new ATOM 0 HB3 LYS A 1 7.108 2.675 -1.532 1.00 1.00 H new ATOM 0 HG2 LYS A 1 9.537 4.495 -1.664 1.00 1.00 H new ATOM 0 HG3 LYS A 1 8.878 3.621 -3.032 1.00 1.00 H new ATOM 0 HD2 LYS A 1 6.674 4.782 -2.668 1.00 1.00 H new ATOM 0 HD3 LYS A 1 7.403 5.705 -1.369 1.00 1.00 H new ATOM 0 HE2 LYS A 1 7.349 6.971 -3.501 1.00 1.00 H new ATOM 0 HE3 LYS A 1 8.982 6.747 -2.907 1.00 1.00 H new ATOM 0 HZ1 LYS A 1 8.566 6.313 -5.355 1.00 1.00 H new ATOM 0 HZ2 LYS A 1 9.427 5.118 -4.510 1.00 1.00 H new ATOM 0 HZ3 LYS A 1 7.787 4.882 -4.880 1.00 1.00 H new ATOM 25 N ARG A 2 5.649 2.546 0.475 1.00 1.00 N ATOM 26 CA ARG A 2 4.611 1.725 1.078 1.00 1.00 C ATOM 27 C ARG A 2 4.886 0.256 0.778 1.00 1.00 C ATOM 28 O ARG A 2 5.485 -0.068 -0.250 1.00 1.00 O ATOM 29 CB ARG A 2 3.223 2.132 0.572 1.00 1.00 C ATOM 30 CG ARG A 2 2.820 3.547 0.964 1.00 1.00 C ATOM 31 CD ARG A 2 2.853 3.718 2.473 1.00 1.00 C ATOM 32 NE ARG A 2 2.512 5.079 2.893 1.00 1.00 N ATOM 33 CZ ARG A 2 2.705 5.547 4.128 1.00 1.00 C ATOM 34 NH1 ARG A 2 3.263 4.783 5.060 1.00 1.00 N ATOM 35 NH2 ARG A 2 2.348 6.796 4.428 1.00 1.00 N ATOM 0 H ARG A 2 5.369 3.021 -0.383 1.00 1.00 H new ATOM 0 HA ARG A 2 4.624 1.878 2.157 1.00 1.00 H new ATOM 0 HB2 ARG A 2 3.202 2.045 -0.514 1.00 1.00 H new ATOM 0 HB3 ARG A 2 2.484 1.432 0.962 1.00 1.00 H new ATOM 0 HG2 ARG A 2 3.495 4.265 0.497 1.00 1.00 H new ATOM 0 HG3 ARG A 2 1.819 3.761 0.591 1.00 1.00 H new ATOM 0 HD2 ARG A 2 2.156 3.015 2.930 1.00 1.00 H new ATOM 0 HD3 ARG A 2 3.847 3.466 2.842 1.00 1.00 H new ATOM 0 HE ARG A 2 2.103 5.706 2.201 1.00 1.00 H new ATOM 0 HH11 ARG A 2 3.548 3.830 4.835 1.00 1.00 H new ATOM 0 HH12 ARG A 2 3.407 5.149 6.001 1.00 1.00 H new ATOM 0 HH21 ARG A 2 1.928 7.392 3.714 1.00 1.00 H new ATOM 0 HH22 ARG A 2 2.495 7.156 5.371 1.00 1.00 H new ATOM 49 N PRO A 3 4.480 -0.649 1.677 1.00 1.00 N ATOM 50 CA PRO A 3 4.715 -2.087 1.517 1.00 1.00 C ATOM 51 C PRO A 3 4.005 -2.662 0.295 1.00 1.00 C ATOM 52 O PRO A 3 2.806 -2.440 0.098 1.00 1.00 O ATOM 53 CB PRO A 3 4.144 -2.692 2.801 1.00 1.00 C ATOM 54 CG PRO A 3 3.176 -1.683 3.308 1.00 1.00 C ATOM 55 CD PRO A 3 3.725 -0.347 2.901 1.00 1.00 C ATOM 0 HA PRO A 3 5.771 -2.308 1.361 1.00 1.00 H new ATOM 0 HB2 PRO A 3 3.653 -3.645 2.603 1.00 1.00 H new ATOM 0 HB3 PRO A 3 4.931 -2.884 3.530 1.00 1.00 H new ATOM 0 HG2 PRO A 3 2.185 -1.844 2.883 1.00 1.00 H new ATOM 0 HG3 PRO A 3 3.073 -1.750 4.391 1.00 1.00 H new ATOM 0 HD2 PRO A 3 2.930 0.375 2.715 1.00 1.00 H new ATOM 0 HD3 PRO A 3 4.366 0.077 3.674 1.00 1.00 H new ATOM 63 N PRO A 4 4.745 -3.400 -0.549 1.00 1.00 N ATOM 64 CA PRO A 4 4.183 -4.034 -1.739 1.00 1.00 C ATOM 65 C PRO A 4 3.152 -5.092 -1.365 1.00 1.00 C ATOM 66 O PRO A 4 3.275 -5.763 -0.338 1.00 1.00 O ATOM 67 CB PRO A 4 5.393 -4.675 -2.429 1.00 1.00 C ATOM 68 CG PRO A 4 6.431 -4.793 -1.370 1.00 1.00 C ATOM 69 CD PRO A 4 6.185 -3.655 -0.418 1.00 1.00 C ATOM 0 HA PRO A 4 3.661 -3.322 -2.379 1.00 1.00 H new ATOM 0 HB2 PRO A 4 5.139 -5.651 -2.842 1.00 1.00 H new ATOM 0 HB3 PRO A 4 5.745 -4.060 -3.258 1.00 1.00 H new ATOM 0 HG2 PRO A 4 6.358 -5.752 -0.858 1.00 1.00 H new ATOM 0 HG3 PRO A 4 7.432 -4.735 -1.797 1.00 1.00 H new ATOM 0 HD2 PRO A 4 6.453 -3.922 0.604 1.00 1.00 H new ATOM 0 HD3 PRO A 4 6.773 -2.776 -0.683 1.00 1.00 H new ATOM 77 N GLY A 5 2.118 -5.215 -2.175 1.00 1.00 N ATOM 78 CA GLY A 5 1.056 -6.162 -1.885 1.00 1.00 C ATOM 79 C GLY A 5 -0.020 -5.542 -1.024 1.00 1.00 C ATOM 80 O GLY A 5 -1.079 -6.131 -0.818 1.00 1.00 O ATOM 0 H GLY A 5 1.990 -4.677 -3.032 1.00 1.00 H new ATOM 0 HA2 GLY A 5 0.618 -6.516 -2.818 1.00 1.00 H new ATOM 0 HA3 GLY A 5 1.472 -7.033 -1.378 1.00 1.00 H new ATOM 84 N PHE A 6 0.249 -4.339 -0.535 1.00 1.00 N ATOM 85 CA PHE A 6 -0.688 -3.611 0.296 1.00 1.00 C ATOM 86 C PHE A 6 -1.075 -2.304 -0.379 1.00 1.00 C ATOM 87 O PHE A 6 -0.329 -1.784 -1.215 1.00 1.00 O ATOM 88 CB PHE A 6 -0.090 -3.348 1.683 1.00 1.00 C ATOM 89 CG PHE A 6 0.170 -4.603 2.452 1.00 1.00 C ATOM 90 CD1 PHE A 6 1.461 -4.966 2.782 1.00 1.00 C ATOM 91 CD2 PHE A 6 -0.876 -5.415 2.844 1.00 1.00 C ATOM 92 CE1 PHE A 6 1.705 -6.126 3.486 1.00 1.00 C ATOM 93 CE2 PHE A 6 -0.641 -6.577 3.550 1.00 1.00 C ATOM 94 CZ PHE A 6 0.655 -6.930 3.875 1.00 1.00 C ATOM 0 H PHE A 6 1.124 -3.844 -0.706 1.00 1.00 H new ATOM 0 HA PHE A 6 -1.585 -4.217 0.425 1.00 1.00 H new ATOM 0 HB2 PHE A 6 0.843 -2.796 1.572 1.00 1.00 H new ATOM 0 HB3 PHE A 6 -0.770 -2.714 2.252 1.00 1.00 H new ATOM 0 HD1 PHE A 6 2.287 -4.336 2.486 1.00 1.00 H new ATOM 0 HD2 PHE A 6 -1.890 -5.137 2.595 1.00 1.00 H new ATOM 0 HE1 PHE A 6 2.719 -6.405 3.733 1.00 1.00 H new ATOM 0 HE2 PHE A 6 -1.466 -7.208 3.847 1.00 1.00 H new ATOM 0 HZ PHE A 6 0.845 -7.835 4.433 1.00 1.00 H new ATOM 104 N SER A 7 -2.260 -1.804 -0.072 1.00 1.00 N ATOM 105 CA SER A 7 -2.739 -0.560 -0.658 1.00 1.00 C ATOM 106 C SER A 7 -2.983 0.484 0.426 1.00 1.00 C ATOM 107 O SER A 7 -3.614 0.191 1.441 1.00 1.00 O ATOM 108 CB SER A 7 -4.026 -0.807 -1.451 1.00 1.00 C ATOM 109 OG SER A 7 -3.830 -1.819 -2.423 1.00 1.00 O ATOM 0 H SER A 7 -2.911 -2.240 0.581 1.00 1.00 H new ATOM 0 HA SER A 7 -1.974 -0.183 -1.337 1.00 1.00 H new ATOM 0 HB2 SER A 7 -4.827 -1.099 -0.772 1.00 1.00 H new ATOM 0 HB3 SER A 7 -4.341 0.116 -1.938 1.00 1.00 H new ATOM 0 HG SER A 7 -4.664 -1.963 -2.918 1.00 1.00 H new ATOM 115 N PRO A 8 -2.471 1.711 0.244 1.00 1.00 N ATOM 116 CA PRO A 8 -2.657 2.785 1.195 1.00 1.00 C ATOM 117 C PRO A 8 -4.007 3.446 0.988 1.00 1.00 C ATOM 118 O PRO A 8 -4.349 3.879 -0.113 1.00 1.00 O ATOM 119 CB PRO A 8 -1.510 3.762 0.882 1.00 1.00 C ATOM 120 CG PRO A 8 -0.805 3.203 -0.318 1.00 1.00 C ATOM 121 CD PRO A 8 -1.735 2.186 -0.917 1.00 1.00 C ATOM 0 HA PRO A 8 -2.641 2.444 2.230 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -1.894 4.762 0.678 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -0.829 3.849 1.729 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -0.575 3.990 -1.036 1.00 1.00 H new ATOM 0 HG3 PRO A 8 0.142 2.744 -0.034 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -2.395 2.629 -1.663 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -1.192 1.380 -1.411 1.00 1.00 H new ATOM 129 N PHE A 9 -4.800 3.436 2.026 1.00 1.00 N ATOM 130 CA PHE A 9 -6.128 4.020 1.981 1.00 1.00 C ATOM 131 C PHE A 9 -6.128 5.415 2.587 1.00 1.00 C ATOM 132 O PHE A 9 -6.445 5.544 3.789 1.00 1.00 O ATOM 133 CB PHE A 9 -7.126 3.118 2.702 1.00 1.00 C ATOM 134 CG PHE A 9 -7.234 1.776 2.053 1.00 1.00 C ATOM 135 CD1 PHE A 9 -7.577 1.686 0.723 1.00 1.00 C ATOM 136 CD2 PHE A 9 -6.977 0.617 2.761 1.00 1.00 C ATOM 137 CE1 PHE A 9 -7.666 0.465 0.097 1.00 1.00 C ATOM 138 CE2 PHE A 9 -7.065 -0.616 2.146 1.00 1.00 C ATOM 139 CZ PHE A 9 -7.409 -0.692 0.807 1.00 1.00 C ATOM 140 OXT PHE A 9 -5.787 6.378 1.868 1.00 1.00 O ATOM 0 H PHE A 9 -4.552 3.026 2.927 1.00 1.00 H new ATOM 0 HA PHE A 9 -6.430 4.108 0.937 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -6.820 2.995 3.741 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -8.106 3.596 2.713 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -7.779 2.587 0.163 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -6.705 0.676 3.804 1.00 1.00 H new ATOM 0 HE1 PHE A 9 -7.936 0.411 -0.947 1.00 1.00 H new ATOM 0 HE2 PHE A 9 -6.866 -1.517 2.707 1.00 1.00 H new ATOM 0 HZ PHE A 9 -7.476 -1.653 0.319 1.00 1.00 H new TER 150 PHE A 9