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 -46:sc= 0.592 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 11 -1.003 3.281 -2.574 1.00 0.00 N ATOM 2 CA GLY A 11 0.116 2.887 -3.445 1.00 0.00 C ATOM 3 C GLY A 11 1.144 2.082 -2.695 1.00 0.00 C ATOM 4 O GLY A 11 1.063 1.947 -1.469 1.00 0.00 O ATOM 0 HA2 GLY A 11 -0.263 2.303 -4.284 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.584 3.778 -3.862 1.00 0.00 H new ATOM 10 N PHE A 12 2.102 1.538 -3.413 1.00 0.00 N ATOM 11 CA PHE A 12 3.158 0.756 -2.785 1.00 0.00 C ATOM 12 C PHE A 12 4.481 1.511 -2.772 1.00 0.00 C ATOM 13 O PHE A 12 4.564 2.653 -3.235 1.00 0.00 O ATOM 14 CB PHE A 12 3.317 -0.619 -3.451 1.00 0.00 C ATOM 15 CG PHE A 12 2.234 -1.602 -3.079 1.00 0.00 C ATOM 16 CD1 PHE A 12 0.956 -1.487 -3.597 1.00 0.00 C ATOM 17 CD2 PHE A 12 2.504 -2.645 -2.208 1.00 0.00 C ATOM 18 CE1 PHE A 12 -0.029 -2.390 -3.255 1.00 0.00 C ATOM 19 CE2 PHE A 12 1.522 -3.550 -1.862 1.00 0.00 C ATOM 20 CZ PHE A 12 0.254 -3.423 -2.387 1.00 0.00 C ATOM 0 H PHE A 12 2.177 1.619 -4.427 1.00 0.00 H new ATOM 0 HA PHE A 12 2.860 0.590 -1.750 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.322 -0.490 -4.533 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.285 -1.037 -3.175 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.727 -0.680 -4.277 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.496 -2.751 -1.795 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.022 -2.288 -3.667 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.747 -4.357 -1.180 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.516 -4.131 -2.119 1.00 0.00 H new ATOM 30 N ARG A 13 5.506 0.871 -2.227 1.00 0.00 N ATOM 31 CA ARG A 13 6.832 1.479 -2.111 1.00 0.00 C ATOM 32 C ARG A 13 7.393 1.835 -3.479 1.00 0.00 C ATOM 33 O ARG A 13 7.614 0.965 -4.318 1.00 0.00 O ATOM 34 CB ARG A 13 7.810 0.543 -1.374 1.00 0.00 C ATOM 35 CG ARG A 13 9.165 1.164 -1.090 1.00 0.00 C ATOM 36 CD ARG A 13 9.035 2.352 -0.156 1.00 0.00 C ATOM 37 NE ARG A 13 10.330 2.858 0.287 1.00 0.00 N ATOM 38 CZ ARG A 13 10.481 3.804 1.217 1.00 0.00 C ATOM 39 NH1 ARG A 13 9.414 4.346 1.796 1.00 0.00 N ATOM 40 NH2 ARG A 13 11.694 4.201 1.575 1.00 0.00 N ATOM 0 H ARG A 13 5.447 -0.077 -1.854 1.00 0.00 H new ATOM 0 HA ARG A 13 6.719 2.394 -1.530 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.359 0.233 -0.431 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.953 -0.358 -1.970 1.00 0.00 H new ATOM 0 HG2 ARG A 13 9.824 0.418 -0.646 1.00 0.00 H new ATOM 0 HG3 ARG A 13 9.627 1.481 -2.025 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.490 3.150 -0.661 1.00 0.00 H new ATOM 0 HD3 ARG A 13 8.444 2.064 0.713 1.00 0.00 H new ATOM 0 HE ARG A 13 11.170 2.466 -0.139 1.00 0.00 H new ATOM 0 HH11 ARG A 13 8.478 4.039 1.530 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.531 5.069 2.506 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.516 3.783 1.140 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.805 4.924 2.286 1.00 0.00 H new ATOM 54 N SER A 14 7.611 3.111 -3.695 1.00 0.00 N ATOM 55 CA SER A 14 8.169 3.590 -4.933 1.00 0.00 C ATOM 56 C SER A 14 9.700 3.550 -4.865 1.00 0.00 C ATOM 57 O SER A 14 10.276 3.667 -3.780 1.00 0.00 O ATOM 58 CB SER A 14 7.680 5.014 -5.197 1.00 0.00 C ATOM 59 OG SER A 14 6.260 5.077 -5.142 1.00 0.00 O ATOM 0 H SER A 14 7.406 3.844 -3.016 1.00 0.00 H new ATOM 0 HA SER A 14 7.843 2.949 -5.752 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.108 5.693 -4.460 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.026 5.347 -6.176 1.00 0.00 H new ATOM 0 HG SER A 14 5.880 4.330 -5.649 1.00 0.00 H new ATOM 65 N PRO A 15 10.383 3.370 -6.009 1.00 0.00 N ATOM 66 CA PRO A 15 9.734 3.200 -7.313 1.00 0.00 C ATOM 67 C PRO A 15 9.037 1.837 -7.441 1.00 0.00 C ATOM 68 O PRO A 15 9.572 0.804 -7.014 1.00 0.00 O ATOM 69 CB PRO A 15 10.898 3.309 -8.302 1.00 0.00 C ATOM 70 CG PRO A 15 12.091 2.883 -7.528 1.00 0.00 C ATOM 71 CD PRO A 15 11.851 3.331 -6.115 1.00 0.00 C ATOM 0 HA PRO A 15 8.947 3.935 -7.481 1.00 0.00 H new ATOM 0 HB2 PRO A 15 10.741 2.670 -9.171 1.00 0.00 H new ATOM 0 HB3 PRO A 15 11.009 4.328 -8.672 1.00 0.00 H new ATOM 0 HG2 PRO A 15 12.222 1.802 -7.577 1.00 0.00 H new ATOM 0 HG3 PRO A 15 12.998 3.333 -7.931 1.00 0.00 H new ATOM 0 HD2 PRO A 15 12.287 2.638 -5.395 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.293 4.309 -5.924 1.00 0.00 H new ATOM 79 N CYS A 16 7.846 1.847 -8.008 1.00 0.00 N ATOM 80 CA CYS A 16 7.065 0.642 -8.184 1.00 0.00 C ATOM 81 C CYS A 16 6.572 0.546 -9.648 1.00 0.00 C ATOM 82 O CYS A 16 5.816 1.413 -10.103 1.00 0.00 O ATOM 83 CB CYS A 16 5.868 0.705 -7.227 1.00 0.00 C ATOM 84 SG CYS A 16 5.250 2.410 -6.949 1.00 0.00 S ATOM 0 H CYS A 16 7.394 2.692 -8.359 1.00 0.00 H new ATOM 0 HA CYS A 16 7.671 -0.238 -7.967 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.059 0.094 -7.627 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.154 0.269 -6.270 1.00 0.00 H new ATOM 89 N ALA A 17 7.001 -0.487 -10.395 1.00 0.00 N ATOM 90 CA ALA A 17 6.592 -0.631 -11.777 1.00 0.00 C ATOM 91 C ALA A 17 6.151 -2.062 -12.083 1.00 0.00 C ATOM 92 O ALA A 17 6.687 -3.015 -11.516 1.00 0.00 O ATOM 93 CB ALA A 17 7.720 -0.211 -12.703 1.00 0.00 C ATOM 0 H ALA A 17 7.624 -1.220 -10.057 1.00 0.00 H new ATOM 0 HA ALA A 17 5.735 0.021 -11.945 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.401 -0.324 -13.739 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.977 0.831 -12.514 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.592 -0.839 -12.522 1.00 0.00 H new ATOM 99 N PRO A 18 5.158 -2.233 -12.971 1.00 0.00 N ATOM 100 CA PRO A 18 4.454 -1.132 -13.596 1.00 0.00 C ATOM 101 C PRO A 18 3.209 -0.739 -12.801 1.00 0.00 C ATOM 102 O PRO A 18 2.544 0.248 -13.109 1.00 0.00 O ATOM 103 CB PRO A 18 4.054 -1.701 -14.971 1.00 0.00 C ATOM 104 CG PRO A 18 4.294 -3.191 -14.896 1.00 0.00 C ATOM 105 CD PRO A 18 4.680 -3.515 -13.474 1.00 0.00 C ATOM 0 HA PRO A 18 5.062 -0.230 -13.657 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.009 -1.486 -15.192 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.648 -1.251 -15.766 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.397 -3.739 -15.185 1.00 0.00 H new ATOM 0 HG3 PRO A 18 5.085 -3.488 -15.585 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.831 -3.885 -12.898 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.454 -4.281 -13.429 1.00 0.00 H new ATOM 113 N PHE A 19 2.902 -1.522 -11.776 1.00 0.00 N ATOM 114 CA PHE A 19 1.744 -1.265 -10.944 1.00 0.00 C ATOM 115 C PHE A 19 2.195 -0.930 -9.536 1.00 0.00 C ATOM 116 O PHE A 19 3.200 -1.454 -9.058 1.00 0.00 O ATOM 117 CB PHE A 19 0.816 -2.488 -10.919 1.00 0.00 C ATOM 118 CG PHE A 19 0.667 -3.167 -12.254 1.00 0.00 C ATOM 119 CD1 PHE A 19 0.981 -4.509 -12.397 1.00 0.00 C ATOM 120 CD2 PHE A 19 0.231 -2.463 -13.366 1.00 0.00 C ATOM 121 CE1 PHE A 19 0.864 -5.136 -13.620 1.00 0.00 C ATOM 122 CE2 PHE A 19 0.110 -3.084 -14.593 1.00 0.00 C ATOM 123 CZ PHE A 19 0.430 -4.423 -14.721 1.00 0.00 C ATOM 0 H PHE A 19 3.443 -2.342 -11.503 1.00 0.00 H new ATOM 0 HA PHE A 19 1.192 -0.422 -11.359 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.200 -3.208 -10.197 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.168 -2.178 -10.568 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.322 -5.071 -11.540 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.017 -1.416 -13.271 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.111 -6.183 -13.717 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.234 -2.525 -15.451 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.341 -4.911 -15.680 1.00 0.00 H new ATOM 133 N CYS A 20 1.475 -0.055 -8.879 1.00 0.00 N ATOM 134 CA CYS A 20 1.814 0.336 -7.548 1.00 0.00 C ATOM 135 C CYS A 20 0.582 0.247 -6.657 1.00 0.00 C ATOM 136 O CYS A 20 0.117 1.246 -6.115 1.00 0.00 O ATOM 137 CB CYS A 20 2.371 1.756 -7.561 1.00 0.00 C ATOM 138 SG CYS A 20 3.410 2.162 -6.135 1.00 0.00 S ATOM 0 H CYS A 20 0.643 0.400 -9.256 1.00 0.00 H new ATOM 0 HA CYS A 20 2.576 -0.334 -7.150 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.953 1.897 -8.472 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.539 2.460 -7.602 1.00 0.00 H new HETATM 143 N NH2 A 21 0.051 -0.955 -6.512 1.00 0.00 N TER 146 NH2 A 21