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 -44:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 11 -0.946 3.348 -2.923 1.00 0.00 N ATOM 2 CA GLY A 11 0.144 2.735 -3.706 1.00 0.00 C ATOM 3 C GLY A 11 1.211 2.162 -2.811 1.00 0.00 C ATOM 4 O GLY A 11 1.146 2.316 -1.597 1.00 0.00 O ATOM 0 HA2 GLY A 11 -0.261 1.947 -4.341 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.584 3.482 -4.366 1.00 0.00 H new ATOM 10 N PHE A 12 2.183 1.495 -3.397 1.00 0.00 N ATOM 11 CA PHE A 12 3.288 0.930 -2.618 1.00 0.00 C ATOM 12 C PHE A 12 4.495 1.856 -2.661 1.00 0.00 C ATOM 13 O PHE A 12 4.435 2.934 -3.260 1.00 0.00 O ATOM 14 CB PHE A 12 3.672 -0.478 -3.109 1.00 0.00 C ATOM 15 CG PHE A 12 2.667 -1.549 -2.754 1.00 0.00 C ATOM 16 CD1 PHE A 12 1.490 -1.693 -3.472 1.00 0.00 C ATOM 17 CD2 PHE A 12 2.909 -2.416 -1.701 1.00 0.00 C ATOM 18 CE1 PHE A 12 0.578 -2.678 -3.147 1.00 0.00 C ATOM 19 CE2 PHE A 12 2.001 -3.402 -1.370 1.00 0.00 C ATOM 20 CZ PHE A 12 0.834 -3.533 -2.094 1.00 0.00 C ATOM 0 H PHE A 12 2.240 1.326 -4.401 1.00 0.00 H new ATOM 0 HA PHE A 12 2.949 0.836 -1.586 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.794 -0.453 -4.192 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.640 -0.748 -2.686 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.283 -1.026 -4.296 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.821 -2.319 -1.131 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.334 -2.779 -3.716 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.204 -4.070 -0.546 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.122 -4.303 -1.837 1.00 0.00 H new ATOM 30 N ARG A 13 5.578 1.456 -2.008 1.00 0.00 N ATOM 31 CA ARG A 13 6.789 2.265 -1.978 1.00 0.00 C ATOM 32 C ARG A 13 7.407 2.395 -3.370 1.00 0.00 C ATOM 33 O ARG A 13 7.757 1.397 -4.009 1.00 0.00 O ATOM 34 CB ARG A 13 7.817 1.699 -0.976 1.00 0.00 C ATOM 35 CG ARG A 13 8.252 0.268 -1.252 1.00 0.00 C ATOM 36 CD ARG A 13 9.317 -0.185 -0.269 1.00 0.00 C ATOM 37 NE ARG A 13 9.711 -1.579 -0.486 1.00 0.00 N ATOM 38 CZ ARG A 13 10.788 -2.148 0.061 1.00 0.00 C ATOM 39 NH1 ARG A 13 11.612 -1.432 0.816 1.00 0.00 N ATOM 40 NH2 ARG A 13 11.049 -3.430 -0.160 1.00 0.00 N ATOM 0 H ARG A 13 5.643 0.578 -1.493 1.00 0.00 H new ATOM 0 HA ARG A 13 6.504 3.262 -1.642 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.699 2.340 -0.980 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.392 1.748 0.027 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.389 -0.395 -1.188 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.637 0.193 -2.269 1.00 0.00 H new ATOM 0 HD2 ARG A 13 10.193 0.457 -0.363 1.00 0.00 H new ATOM 0 HD3 ARG A 13 8.944 -0.069 0.748 1.00 0.00 H new ATOM 0 HE ARG A 13 9.125 -2.152 -1.094 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.424 -0.443 0.980 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.434 -1.871 1.232 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.426 -3.983 -0.749 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.872 -3.862 0.259 1.00 0.00 H new ATOM 54 N SER A 14 7.513 3.622 -3.836 1.00 0.00 N ATOM 55 CA SER A 14 8.109 3.905 -5.123 1.00 0.00 C ATOM 56 C SER A 14 9.637 3.892 -5.005 1.00 0.00 C ATOM 57 O SER A 14 10.178 4.140 -3.922 1.00 0.00 O ATOM 58 CB SER A 14 7.617 5.264 -5.624 1.00 0.00 C ATOM 59 OG SER A 14 6.197 5.309 -5.643 1.00 0.00 O ATOM 0 H SER A 14 7.189 4.449 -3.334 1.00 0.00 H new ATOM 0 HA SER A 14 7.814 3.138 -5.839 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.002 6.055 -4.981 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.005 5.450 -6.625 1.00 0.00 H new ATOM 0 HG SER A 14 5.848 4.474 -6.019 1.00 0.00 H new ATOM 65 N PRO A 15 10.363 3.601 -6.105 1.00 0.00 N ATOM 66 CA PRO A 15 9.777 3.309 -7.423 1.00 0.00 C ATOM 67 C PRO A 15 9.065 1.950 -7.466 1.00 0.00 C ATOM 68 O PRO A 15 9.602 0.943 -7.008 1.00 0.00 O ATOM 69 CB PRO A 15 10.994 3.294 -8.369 1.00 0.00 C ATOM 70 CG PRO A 15 12.116 3.877 -7.575 1.00 0.00 C ATOM 71 CD PRO A 15 11.823 3.541 -6.149 1.00 0.00 C ATOM 0 HA PRO A 15 9.016 4.042 -7.690 1.00 0.00 H new ATOM 0 HB2 PRO A 15 11.227 2.280 -8.694 1.00 0.00 H new ATOM 0 HB3 PRO A 15 10.801 3.880 -9.267 1.00 0.00 H new ATOM 0 HG2 PRO A 15 13.074 3.460 -7.886 1.00 0.00 H new ATOM 0 HG3 PRO A 15 12.177 4.956 -7.718 1.00 0.00 H new ATOM 0 HD2 PRO A 15 12.197 2.553 -5.879 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.280 4.253 -5.462 1.00 0.00 H new ATOM 79 N CYS A 16 7.858 1.938 -8.003 1.00 0.00 N ATOM 80 CA CYS A 16 7.083 0.724 -8.127 1.00 0.00 C ATOM 81 C CYS A 16 6.542 0.589 -9.578 1.00 0.00 C ATOM 82 O CYS A 16 5.756 1.433 -10.023 1.00 0.00 O ATOM 83 CB CYS A 16 5.919 0.790 -7.131 1.00 0.00 C ATOM 84 SG CYS A 16 5.249 2.482 -6.902 1.00 0.00 S ATOM 0 H CYS A 16 7.391 2.770 -8.364 1.00 0.00 H new ATOM 0 HA CYS A 16 7.706 -0.144 -7.911 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.119 0.134 -7.475 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.253 0.406 -6.167 1.00 0.00 H new ATOM 89 N ALA A 17 6.966 -0.450 -10.321 1.00 0.00 N ATOM 90 CA ALA A 17 6.520 -0.635 -11.688 1.00 0.00 C ATOM 91 C ALA A 17 6.104 -2.087 -11.941 1.00 0.00 C ATOM 92 O ALA A 17 6.635 -3.005 -11.320 1.00 0.00 O ATOM 93 CB ALA A 17 7.618 -0.216 -12.656 1.00 0.00 C ATOM 0 H ALA A 17 7.614 -1.164 -9.987 1.00 0.00 H new ATOM 0 HA ALA A 17 5.646 -0.005 -11.852 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.274 -0.359 -13.680 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.861 0.835 -12.498 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.506 -0.824 -12.484 1.00 0.00 H new ATOM 99 N PRO A 18 5.141 -2.314 -12.850 1.00 0.00 N ATOM 100 CA PRO A 18 4.450 -1.244 -13.551 1.00 0.00 C ATOM 101 C PRO A 18 3.284 -0.685 -12.733 1.00 0.00 C ATOM 102 O PRO A 18 2.975 0.504 -12.809 1.00 0.00 O ATOM 103 CB PRO A 18 3.953 -1.913 -14.830 1.00 0.00 C ATOM 104 CG PRO A 18 3.833 -3.370 -14.505 1.00 0.00 C ATOM 105 CD PRO A 18 4.697 -3.646 -13.294 1.00 0.00 C ATOM 0 HA PRO A 18 5.098 -0.388 -13.740 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.993 -1.501 -15.140 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.650 -1.751 -15.653 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.795 -3.632 -14.301 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.155 -3.978 -15.351 1.00 0.00 H new ATOM 0 HD2 PRO A 18 4.135 -4.158 -12.513 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.544 -4.283 -13.547 1.00 0.00 H new ATOM 113 N PHE A 19 2.647 -1.546 -11.948 1.00 0.00 N ATOM 114 CA PHE A 19 1.562 -1.119 -11.083 1.00 0.00 C ATOM 115 C PHE A 19 2.099 -0.917 -9.688 1.00 0.00 C ATOM 116 O PHE A 19 3.010 -1.630 -9.258 1.00 0.00 O ATOM 117 CB PHE A 19 0.417 -2.146 -11.053 1.00 0.00 C ATOM 118 CG PHE A 19 0.072 -2.739 -12.389 1.00 0.00 C ATOM 119 CD1 PHE A 19 -0.049 -4.111 -12.538 1.00 0.00 C ATOM 120 CD2 PHE A 19 -0.124 -1.928 -13.498 1.00 0.00 C ATOM 121 CE1 PHE A 19 -0.358 -4.664 -13.764 1.00 0.00 C ATOM 122 CE2 PHE A 19 -0.432 -2.476 -14.726 1.00 0.00 C ATOM 123 CZ PHE A 19 -0.549 -3.846 -14.859 1.00 0.00 C ATOM 0 H PHE A 19 2.865 -2.541 -11.895 1.00 0.00 H new ATOM 0 HA PHE A 19 1.157 -0.186 -11.476 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.688 -2.952 -10.372 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.472 -1.667 -10.643 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.100 -4.756 -11.684 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.034 -0.856 -13.399 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.450 -5.735 -13.866 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.581 -1.835 -15.582 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.790 -4.277 -15.820 1.00 0.00 H new ATOM 133 N CYS A 20 1.558 0.041 -8.982 1.00 0.00 N ATOM 134 CA CYS A 20 2.012 0.321 -7.656 1.00 0.00 C ATOM 135 C CYS A 20 0.932 -0.052 -6.652 1.00 0.00 C ATOM 136 O CYS A 20 0.281 0.810 -6.069 1.00 0.00 O ATOM 137 CB CYS A 20 2.378 1.797 -7.539 1.00 0.00 C ATOM 138 SG CYS A 20 3.409 2.196 -6.102 1.00 0.00 S ATOM 0 H CYS A 20 0.800 0.640 -9.310 1.00 0.00 H new ATOM 0 HA CYS A 20 2.900 -0.273 -7.441 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.903 2.102 -8.444 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.461 2.384 -7.488 1.00 0.00 H new HETATM 143 N NH2 A 21 0.741 -1.343 -6.457 1.00 0.00 N TER 146 NH2 A 21