USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 70 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 -43:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 11 -0.138 2.610 -2.366 1.00 0.00 N ATOM 2 CA GLY A 11 0.679 1.867 -3.340 1.00 0.00 C ATOM 3 C GLY A 11 1.865 1.215 -2.684 1.00 0.00 C ATOM 4 O GLY A 11 2.051 1.337 -1.474 1.00 0.00 O ATOM 0 HA2 GLY A 11 0.067 1.106 -3.825 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.022 2.546 -4.121 1.00 0.00 H new ATOM 10 N PHE A 12 2.673 0.521 -3.471 1.00 0.00 N ATOM 11 CA PHE A 12 3.869 -0.146 -2.939 1.00 0.00 C ATOM 12 C PHE A 12 5.028 0.835 -2.820 1.00 0.00 C ATOM 13 O PHE A 12 4.897 2.008 -3.175 1.00 0.00 O ATOM 14 CB PHE A 12 4.284 -1.351 -3.811 1.00 0.00 C ATOM 15 CG PHE A 12 3.364 -2.536 -3.693 1.00 0.00 C ATOM 16 CD1 PHE A 12 2.055 -2.466 -4.134 1.00 0.00 C ATOM 17 CD2 PHE A 12 3.816 -3.724 -3.141 1.00 0.00 C ATOM 18 CE1 PHE A 12 1.213 -3.552 -4.026 1.00 0.00 C ATOM 19 CE2 PHE A 12 2.979 -4.815 -3.030 1.00 0.00 C ATOM 20 CZ PHE A 12 1.675 -4.729 -3.474 1.00 0.00 C ATOM 0 H PHE A 12 2.531 0.401 -4.474 1.00 0.00 H new ATOM 0 HA PHE A 12 3.617 -0.518 -1.946 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.322 -1.036 -4.854 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.292 -1.658 -3.533 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.688 -1.548 -4.569 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.836 -3.797 -2.793 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.193 -3.482 -4.373 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.343 -5.735 -2.597 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.017 -5.582 -3.389 1.00 0.00 H new ATOM 30 N ARG A 13 6.150 0.359 -2.307 1.00 0.00 N ATOM 31 CA ARG A 13 7.334 1.192 -2.156 1.00 0.00 C ATOM 32 C ARG A 13 7.878 1.621 -3.521 1.00 0.00 C ATOM 33 O ARG A 13 8.189 0.786 -4.377 1.00 0.00 O ATOM 34 CB ARG A 13 8.417 0.468 -1.336 1.00 0.00 C ATOM 35 CG ARG A 13 8.809 -0.898 -1.880 1.00 0.00 C ATOM 36 CD ARG A 13 9.904 -1.543 -1.044 1.00 0.00 C ATOM 37 NE ARG A 13 10.243 -2.880 -1.532 1.00 0.00 N ATOM 38 CZ ARG A 13 11.341 -3.560 -1.189 1.00 0.00 C ATOM 39 NH1 ARG A 13 12.231 -3.027 -0.355 1.00 0.00 N ATOM 40 NH2 ARG A 13 11.542 -4.774 -1.680 1.00 0.00 N ATOM 0 H ARG A 13 6.267 -0.602 -1.987 1.00 0.00 H new ATOM 0 HA ARG A 13 7.045 2.090 -1.611 1.00 0.00 H new ATOM 0 HB2 ARG A 13 9.306 1.098 -1.294 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.062 0.350 -0.312 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.934 -1.548 -1.897 1.00 0.00 H new ATOM 0 HG3 ARG A 13 9.150 -0.795 -2.910 1.00 0.00 H new ATOM 0 HD2 ARG A 13 10.793 -0.913 -1.062 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.579 -1.607 -0.006 1.00 0.00 H new ATOM 0 HE ARG A 13 9.594 -3.325 -2.181 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.077 -2.094 0.027 1.00 0.00 H new ATOM 0 HH12 ARG A 13 13.067 -3.552 -0.098 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.860 -5.186 -2.317 1.00 0.00 H new ATOM 0 HH22 ARG A 13 12.379 -5.297 -1.421 1.00 0.00 H new ATOM 54 N SER A 14 7.966 2.917 -3.723 1.00 0.00 N ATOM 55 CA SER A 14 8.459 3.468 -4.965 1.00 0.00 C ATOM 56 C SER A 14 9.994 3.497 -4.967 1.00 0.00 C ATOM 57 O SER A 14 10.616 3.606 -3.904 1.00 0.00 O ATOM 58 CB SER A 14 7.890 4.872 -5.161 1.00 0.00 C ATOM 59 OG SER A 14 6.465 4.850 -5.115 1.00 0.00 O ATOM 0 H SER A 14 7.698 3.618 -3.032 1.00 0.00 H new ATOM 0 HA SER A 14 8.134 2.837 -5.792 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.273 5.536 -4.387 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.222 5.274 -6.119 1.00 0.00 H new ATOM 0 HG SER A 14 6.133 4.081 -5.625 1.00 0.00 H new ATOM 65 N PRO A 15 10.630 3.396 -6.154 1.00 0.00 N ATOM 66 CA PRO A 15 9.936 3.274 -7.446 1.00 0.00 C ATOM 67 C PRO A 15 9.273 1.902 -7.622 1.00 0.00 C ATOM 68 O PRO A 15 9.908 0.865 -7.420 1.00 0.00 O ATOM 69 CB PRO A 15 11.061 3.451 -8.486 1.00 0.00 C ATOM 70 CG PRO A 15 12.247 3.929 -7.712 1.00 0.00 C ATOM 71 CD PRO A 15 12.082 3.394 -6.325 1.00 0.00 C ATOM 0 HA PRO A 15 9.131 4.003 -7.539 1.00 0.00 H new ATOM 0 HB2 PRO A 15 11.277 2.511 -8.995 1.00 0.00 H new ATOM 0 HB3 PRO A 15 10.777 4.171 -9.253 1.00 0.00 H new ATOM 0 HG2 PRO A 15 13.174 3.571 -8.160 1.00 0.00 H new ATOM 0 HG3 PRO A 15 12.295 5.018 -7.706 1.00 0.00 H new ATOM 0 HD2 PRO A 15 12.501 2.393 -6.224 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.578 4.023 -5.586 1.00 0.00 H new ATOM 79 N CYS A 16 8.006 1.903 -7.997 1.00 0.00 N ATOM 80 CA CYS A 16 7.267 0.672 -8.173 1.00 0.00 C ATOM 81 C CYS A 16 6.673 0.591 -9.603 1.00 0.00 C ATOM 82 O CYS A 16 5.846 1.425 -9.976 1.00 0.00 O ATOM 83 CB CYS A 16 6.143 0.624 -7.131 1.00 0.00 C ATOM 84 SG CYS A 16 5.420 2.268 -6.759 1.00 0.00 S ATOM 0 H CYS A 16 7.468 2.749 -8.186 1.00 0.00 H new ATOM 0 HA CYS A 16 7.937 -0.177 -8.039 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.355 -0.038 -7.489 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.531 0.189 -6.210 1.00 0.00 H new ATOM 89 N ALA A 17 7.100 -0.401 -10.404 1.00 0.00 N ATOM 90 CA ALA A 17 6.582 -0.566 -11.747 1.00 0.00 C ATOM 91 C ALA A 17 6.196 -2.024 -11.993 1.00 0.00 C ATOM 92 O ALA A 17 6.791 -2.934 -11.403 1.00 0.00 O ATOM 93 CB ALA A 17 7.614 -0.107 -12.769 1.00 0.00 C ATOM 0 H ALA A 17 7.800 -1.091 -10.133 1.00 0.00 H new ATOM 0 HA ALA A 17 5.689 0.049 -11.855 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.213 -0.236 -13.774 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.847 0.945 -12.604 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.522 -0.701 -12.662 1.00 0.00 H new ATOM 99 N PRO A 18 5.188 -2.268 -12.850 1.00 0.00 N ATOM 100 CA PRO A 18 4.426 -1.207 -13.494 1.00 0.00 C ATOM 101 C PRO A 18 3.281 -0.689 -12.612 1.00 0.00 C ATOM 102 O PRO A 18 3.053 0.516 -12.527 1.00 0.00 O ATOM 103 CB PRO A 18 3.889 -1.871 -14.759 1.00 0.00 C ATOM 104 CG PRO A 18 3.812 -3.334 -14.444 1.00 0.00 C ATOM 105 CD PRO A 18 4.756 -3.605 -13.289 1.00 0.00 C ATOM 0 HA PRO A 18 5.038 -0.327 -13.694 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.909 -1.475 -15.024 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.547 -1.687 -15.608 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.793 -3.616 -14.179 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.091 -3.928 -15.314 1.00 0.00 H new ATOM 0 HD2 PRO A 18 4.256 -4.145 -12.485 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.604 -4.214 -13.603 1.00 0.00 H new ATOM 113 N PHE A 19 2.571 -1.599 -11.953 1.00 0.00 N ATOM 114 CA PHE A 19 1.482 -1.207 -11.070 1.00 0.00 C ATOM 115 C PHE A 19 2.015 -1.003 -9.668 1.00 0.00 C ATOM 116 O PHE A 19 2.962 -1.674 -9.249 1.00 0.00 O ATOM 117 CB PHE A 19 0.353 -2.256 -11.055 1.00 0.00 C ATOM 118 CG PHE A 19 0.007 -2.822 -12.405 1.00 0.00 C ATOM 119 CD1 PHE A 19 -0.097 -4.192 -12.586 1.00 0.00 C ATOM 120 CD2 PHE A 19 -0.205 -1.989 -13.492 1.00 0.00 C ATOM 121 CE1 PHE A 19 -0.402 -4.720 -13.825 1.00 0.00 C ATOM 122 CE2 PHE A 19 -0.512 -2.513 -14.733 1.00 0.00 C ATOM 123 CZ PHE A 19 -0.609 -3.879 -14.900 1.00 0.00 C ATOM 0 H PHE A 19 2.729 -2.605 -12.014 1.00 0.00 H new ATOM 0 HA PHE A 19 1.062 -0.275 -11.447 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.644 -3.074 -10.396 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.541 -1.803 -10.626 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.062 -4.855 -11.748 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.129 -0.919 -13.368 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.479 -5.790 -13.953 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.676 -1.853 -15.572 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.846 -4.290 -15.870 1.00 0.00 H new ATOM 133 N CYS A 20 1.430 -0.081 -8.948 1.00 0.00 N ATOM 134 CA CYS A 20 1.867 0.211 -7.618 1.00 0.00 C ATOM 135 C CYS A 20 0.675 0.230 -6.671 1.00 0.00 C ATOM 136 O CYS A 20 0.191 1.289 -6.284 1.00 0.00 O ATOM 137 CB CYS A 20 2.601 1.552 -7.598 1.00 0.00 C ATOM 138 SG CYS A 20 3.553 1.863 -6.081 1.00 0.00 S ATOM 0 H CYS A 20 0.643 0.482 -9.269 1.00 0.00 H new ATOM 0 HA CYS A 20 2.556 -0.565 -7.284 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.277 1.595 -8.452 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.873 2.353 -7.726 1.00 0.00 H new HETATM 143 N NH2 A 21 0.196 -0.946 -6.306 1.00 0.00 N TER 146 NH2 A 21