USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 72 hydrogens (2 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 14 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 11 0.633 2.474 -1.142 1.00 0.00 N ATOM 2 CA GLY A 11 1.682 2.034 -2.077 1.00 0.00 C ATOM 3 C GLY A 11 1.111 1.611 -3.405 1.00 0.00 C ATOM 4 O GLY A 11 0.295 0.693 -3.469 1.00 0.00 O ATOM 0 HA2 GLY A 11 2.395 2.844 -2.230 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.234 1.203 -1.638 1.00 0.00 H new ATOM 10 N PHE A 12 1.533 2.268 -4.461 1.00 0.00 N ATOM 11 CA PHE A 12 1.053 1.955 -5.793 1.00 0.00 C ATOM 12 C PHE A 12 2.046 1.081 -6.524 1.00 0.00 C ATOM 13 O PHE A 12 3.256 1.287 -6.429 1.00 0.00 O ATOM 14 CB PHE A 12 0.754 3.237 -6.580 1.00 0.00 C ATOM 15 CG PHE A 12 -0.594 3.815 -6.258 1.00 0.00 C ATOM 16 CD1 PHE A 12 -0.877 4.286 -4.987 1.00 0.00 C ATOM 17 CD2 PHE A 12 -1.587 3.862 -7.222 1.00 0.00 C ATOM 18 CE1 PHE A 12 -2.124 4.791 -4.682 1.00 0.00 C ATOM 19 CE2 PHE A 12 -2.835 4.370 -6.923 1.00 0.00 C ATOM 20 CZ PHE A 12 -3.104 4.833 -5.650 1.00 0.00 C ATOM 0 H PHE A 12 2.212 3.028 -4.425 1.00 0.00 H new ATOM 0 HA PHE A 12 0.120 1.398 -5.701 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.523 3.978 -6.364 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.807 3.024 -7.648 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.112 4.258 -4.225 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.383 3.497 -8.218 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.332 5.153 -3.686 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.601 4.405 -7.684 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.081 5.227 -5.413 1.00 0.00 H new ATOM 30 N ARG A 13 1.531 0.110 -7.252 1.00 0.00 N ATOM 31 CA ARG A 13 2.362 -0.862 -7.949 1.00 0.00 C ATOM 32 C ARG A 13 1.492 -1.711 -8.872 1.00 0.00 C ATOM 33 O ARG A 13 0.270 -1.599 -8.833 1.00 0.00 O ATOM 34 CB ARG A 13 3.212 -1.754 -6.985 1.00 0.00 C ATOM 35 CG ARG A 13 2.444 -2.806 -6.142 1.00 0.00 C ATOM 36 CD ARG A 13 2.093 -2.317 -4.714 1.00 0.00 C ATOM 37 NE ARG A 13 1.453 -3.374 -3.908 1.00 0.00 N ATOM 38 CZ ARG A 13 0.599 -3.154 -2.905 1.00 0.00 C ATOM 39 NH1 ARG A 13 0.231 -1.916 -2.594 1.00 0.00 N ATOM 40 NH2 ARG A 13 0.102 -4.175 -2.223 1.00 0.00 N ATOM 0 H ARG A 13 0.529 -0.031 -7.379 1.00 0.00 H new ATOM 0 HA ARG A 13 3.086 -0.305 -8.543 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.961 -2.277 -7.579 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.749 -1.097 -6.301 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.524 -3.075 -6.662 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.046 -3.712 -6.070 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.000 -1.979 -4.214 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.426 -1.457 -4.779 1.00 0.00 H new ATOM 0 HE ARG A 13 1.679 -4.343 -4.133 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.601 -1.126 -3.123 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.422 -1.755 -1.827 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.372 -5.129 -2.464 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.550 -4.007 -1.457 1.00 0.00 H new ATOM 54 N SER A 14 2.092 -2.554 -9.692 1.00 0.00 N ATOM 55 CA SER A 14 1.326 -3.315 -10.646 1.00 0.00 C ATOM 56 C SER A 14 1.052 -4.728 -10.133 1.00 0.00 C ATOM 57 O SER A 14 1.911 -5.349 -9.508 1.00 0.00 O ATOM 58 CB SER A 14 2.069 -3.372 -11.979 1.00 0.00 C ATOM 59 OG SER A 14 2.391 -2.065 -12.435 1.00 0.00 O ATOM 0 H SER A 14 3.097 -2.724 -9.713 1.00 0.00 H new ATOM 0 HA SER A 14 0.366 -2.819 -10.789 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.981 -3.958 -11.867 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.454 -3.880 -12.722 1.00 0.00 H new ATOM 0 HG SER A 14 2.868 -2.125 -13.289 1.00 0.00 H new ATOM 65 N PRO A 15 -0.165 -5.242 -10.363 1.00 0.00 N ATOM 66 CA PRO A 15 -1.234 -4.503 -11.022 1.00 0.00 C ATOM 67 C PRO A 15 -2.159 -3.781 -10.026 1.00 0.00 C ATOM 68 O PRO A 15 -2.888 -2.859 -10.394 1.00 0.00 O ATOM 69 CB PRO A 15 -1.998 -5.612 -11.741 1.00 0.00 C ATOM 70 CG PRO A 15 -1.835 -6.824 -10.872 1.00 0.00 C ATOM 71 CD PRO A 15 -0.579 -6.618 -10.045 1.00 0.00 C ATOM 0 HA PRO A 15 -0.854 -3.714 -11.671 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.050 -5.352 -11.862 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.596 -5.785 -12.739 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -2.704 -6.954 -10.226 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.752 -7.725 -11.480 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.778 -6.739 -8.980 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.195 -7.339 -10.309 1.00 0.00 H new ATOM 79 N CYS A 16 -2.093 -4.175 -8.765 1.00 0.00 N ATOM 80 CA CYS A 16 -3.001 -3.617 -7.750 1.00 0.00 C ATOM 81 C CYS A 16 -2.220 -2.893 -6.650 1.00 0.00 C ATOM 82 O CYS A 16 -1.276 -3.457 -6.087 1.00 0.00 O ATOM 83 CB CYS A 16 -3.875 -4.733 -7.109 1.00 0.00 C ATOM 84 SG CYS A 16 -4.214 -6.161 -8.206 1.00 0.00 S ATOM 0 H CYS A 16 -1.433 -4.869 -8.413 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.649 -2.902 -8.256 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.378 -5.093 -6.208 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.824 -4.298 -6.797 1.00 0.00 H new ATOM 89 N PRO A 17 -2.583 -1.627 -6.325 1.00 0.00 N ATOM 90 CA PRO A 17 -3.642 -0.864 -7.001 1.00 0.00 C ATOM 91 C PRO A 17 -3.070 0.079 -8.085 1.00 0.00 C ATOM 92 O PRO A 17 -1.851 0.195 -8.235 1.00 0.00 O ATOM 93 CB PRO A 17 -4.196 -0.042 -5.840 1.00 0.00 C ATOM 94 CG PRO A 17 -2.991 0.292 -5.024 1.00 0.00 C ATOM 95 CD PRO A 17 -2.011 -0.853 -5.207 1.00 0.00 C ATOM 0 HA PRO A 17 -4.367 -1.491 -7.519 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.700 0.857 -6.193 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.925 -0.610 -5.261 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.551 1.234 -5.351 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.256 0.411 -3.973 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.010 -0.490 -5.442 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.927 -1.457 -4.303 1.00 0.00 H new ATOM 103 N PRO A 18 -3.936 0.783 -8.853 1.00 0.00 N ATOM 104 CA PRO A 18 -5.384 0.683 -8.767 1.00 0.00 C ATOM 105 C PRO A 18 -5.993 -0.081 -9.952 1.00 0.00 C ATOM 106 O PRO A 18 -7.189 0.008 -10.207 1.00 0.00 O ATOM 107 CB PRO A 18 -5.769 2.149 -8.862 1.00 0.00 C ATOM 108 CG PRO A 18 -4.797 2.708 -9.869 1.00 0.00 C ATOM 109 CD PRO A 18 -3.561 1.816 -9.825 1.00 0.00 C ATOM 0 HA PRO A 18 -5.727 0.150 -7.880 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.801 2.272 -9.191 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.680 2.650 -7.898 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.235 2.714 -10.867 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.539 3.739 -9.627 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.336 1.389 -10.802 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.676 2.367 -9.507 1.00 0.00 H new ATOM 117 N PHE A 19 -5.173 -0.815 -10.674 1.00 0.00 N ATOM 118 CA PHE A 19 -5.651 -1.549 -11.835 1.00 0.00 C ATOM 119 C PHE A 19 -5.878 -3.003 -11.479 1.00 0.00 C ATOM 120 O PHE A 19 -5.165 -3.888 -11.944 1.00 0.00 O ATOM 121 CB PHE A 19 -4.658 -1.428 -12.998 1.00 0.00 C ATOM 122 CG PHE A 19 -4.341 -0.008 -13.366 1.00 0.00 C ATOM 123 CD1 PHE A 19 -3.095 0.532 -13.091 1.00 0.00 C ATOM 124 CD2 PHE A 19 -5.291 0.790 -13.977 1.00 0.00 C ATOM 125 CE1 PHE A 19 -2.806 1.842 -13.418 1.00 0.00 C ATOM 126 CE2 PHE A 19 -5.007 2.098 -14.308 1.00 0.00 C ATOM 127 CZ PHE A 19 -3.763 2.625 -14.027 1.00 0.00 C ATOM 0 H PHE A 19 -4.177 -0.922 -10.482 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.600 -1.116 -12.151 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.734 -1.941 -12.732 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.067 -1.939 -13.870 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.342 -0.078 -12.616 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.267 0.384 -14.198 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.832 2.252 -13.197 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -5.757 2.710 -14.787 1.00 0.00 H new ATOM 0 HZ PHE A 19 -3.539 3.650 -14.284 1.00 0.00 H new ATOM 137 N CYS A 20 -6.861 -3.247 -10.642 1.00 0.00 N ATOM 138 CA CYS A 20 -7.133 -4.588 -10.186 1.00 0.00 C ATOM 139 C CYS A 20 -8.592 -4.949 -10.430 1.00 0.00 C ATOM 140 O CYS A 20 -9.440 -4.793 -9.549 1.00 0.00 O ATOM 141 CB CYS A 20 -6.799 -4.697 -8.701 1.00 0.00 C ATOM 142 SG CYS A 20 -6.236 -6.341 -8.172 1.00 0.00 S ATOM 0 H CYS A 20 -7.484 -2.533 -10.264 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.513 -5.288 -10.746 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.025 -3.968 -8.462 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.682 -4.426 -8.122 1.00 0.00 H new HETATM 147 N NH2 A 21 -8.889 -5.420 -11.628 1.00 0.00 N TER 150 NH2 A 21