USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 67 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 1 ASP N :NH3+ -141:sc= -1.15 (180deg=-3.25!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 15:sc= 0.92 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.990 3.676 4.778 1.00 0.00 N ATOM 2 CA ASP A 1 -1.722 4.047 4.173 1.00 0.00 C ATOM 3 C ASP A 1 -1.943 4.380 2.695 1.00 0.00 C ATOM 4 O ASP A 1 -3.082 4.495 2.246 1.00 0.00 O ATOM 5 CB ASP A 1 -0.717 2.897 4.253 1.00 0.00 C ATOM 6 CG ASP A 1 -0.623 2.213 5.618 1.00 0.00 C ATOM 7 OD1 ASP A 1 0.006 2.816 6.512 1.00 0.00 O ATOM 8 OD2 ASP A 1 -1.183 1.101 5.734 1.00 0.00 O ATOM 0 H1 ASP A 1 -3.045 4.070 5.739 1.00 0.00 H new ATOM 0 H2 ASP A 1 -3.772 4.052 4.204 1.00 0.00 H new ATOM 0 H3 ASP A 1 -3.062 2.640 4.825 1.00 0.00 H new ATOM 0 HA ASP A 1 -1.330 4.908 4.714 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.984 2.149 3.506 1.00 0.00 H new ATOM 0 HB3 ASP A 1 0.269 3.277 3.985 1.00 0.00 H new ATOM 13 N ARG A 2 -0.837 4.525 1.982 1.00 0.00 N ATOM 14 CA ARG A 2 -0.897 4.842 0.565 1.00 0.00 C ATOM 15 C ARG A 2 -0.460 3.635 -0.267 1.00 0.00 C ATOM 16 O ARG A 2 -1.294 2.937 -0.841 1.00 0.00 O ATOM 17 CB ARG A 2 -0.001 6.037 0.230 1.00 0.00 C ATOM 18 CG ARG A 2 -0.011 6.324 -1.273 1.00 0.00 C ATOM 19 CD ARG A 2 1.375 6.100 -1.882 1.00 0.00 C ATOM 20 NE ARG A 2 2.365 6.985 -1.227 1.00 0.00 N ATOM 21 CZ ARG A 2 3.518 7.368 -1.790 1.00 0.00 C ATOM 22 NH1 ARG A 2 3.835 6.948 -3.023 1.00 0.00 N ATOM 23 NH2 ARG A 2 4.357 8.172 -1.120 1.00 0.00 N ATOM 0 H ARG A 2 0.106 4.429 2.358 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.929 5.098 0.325 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.343 6.917 0.774 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.018 5.835 0.559 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.738 5.678 -1.766 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.328 7.352 -1.449 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.670 5.058 -1.761 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.348 6.301 -2.953 1.00 0.00 H new ATOM 0 HE ARG A 2 2.156 7.324 -0.288 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.198 6.336 -3.533 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.713 7.240 -3.451 1.00 0.00 H new ATOM 0 HH21 ARG A 2 4.117 8.492 -0.182 1.00 0.00 H new ATOM 0 HH22 ARG A 2 5.235 8.464 -1.549 1.00 0.00 H new ATOM 37 N LEU A 3 0.848 3.428 -0.309 1.00 0.00 N ATOM 38 CA LEU A 3 1.409 2.318 -1.062 1.00 0.00 C ATOM 39 C LEU A 3 1.195 1.020 -0.281 1.00 0.00 C ATOM 40 O LEU A 3 0.996 -0.040 -0.875 1.00 0.00 O ATOM 41 CB LEU A 3 2.871 2.592 -1.413 1.00 0.00 C ATOM 42 CG LEU A 3 3.833 1.414 -1.248 1.00 0.00 C ATOM 43 CD1 LEU A 3 4.059 1.093 0.230 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.342 0.192 -2.030 1.00 0.00 C ATOM 0 H LEU A 3 1.537 4.011 0.167 1.00 0.00 H new ATOM 0 HA LEU A 3 0.894 2.205 -2.016 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.918 2.931 -2.448 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.225 3.414 -0.791 1.00 0.00 H new ATOM 0 HG LEU A 3 4.798 1.700 -1.667 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.747 0.252 0.319 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.484 1.963 0.731 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.108 0.835 0.696 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.043 -0.632 -1.896 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.360 -0.105 -1.662 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.273 0.441 -3.089 1.00 0.00 H new ATOM 56 N TYR A 4 1.244 1.145 1.038 1.00 0.00 N ATOM 57 CA TYR A 4 1.059 -0.007 1.904 1.00 0.00 C ATOM 58 C TYR A 4 -0.426 -0.255 2.177 1.00 0.00 C ATOM 59 O TYR A 4 -0.789 -1.260 2.787 1.00 0.00 O ATOM 60 CB TYR A 4 1.754 0.342 3.223 1.00 0.00 C ATOM 61 CG TYR A 4 3.060 1.120 3.049 1.00 0.00 C ATOM 62 CD1 TYR A 4 3.031 2.488 2.872 1.00 0.00 C ATOM 63 CD2 TYR A 4 4.268 0.453 3.069 1.00 0.00 C ATOM 64 CE1 TYR A 4 4.259 3.222 2.710 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.496 1.186 2.906 1.00 0.00 C ATOM 66 CZ TYR A 4 5.432 2.534 2.735 1.00 0.00 C ATOM 67 OH TYR A 4 6.593 3.226 2.581 1.00 0.00 O ATOM 0 H TYR A 4 1.409 2.025 1.527 1.00 0.00 H new ATOM 0 HA TYR A 4 1.466 -0.905 1.440 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.072 0.929 3.837 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.961 -0.579 3.768 1.00 0.00 H new ATOM 0 HD1 TYR A 4 2.085 3.009 2.855 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.292 -0.618 3.207 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.249 4.293 2.572 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.448 0.676 2.919 1.00 0.00 H new ATOM 0 HH TYR A 4 7.351 2.606 2.621 1.00 0.00 H new ATOM 77 N SER A 5 -1.245 0.676 1.709 1.00 0.00 N ATOM 78 CA SER A 5 -2.682 0.569 1.893 1.00 0.00 C ATOM 79 C SER A 5 -3.283 -0.334 0.814 1.00 0.00 C ATOM 80 O SER A 5 -4.493 -0.557 0.788 1.00 0.00 O ATOM 81 CB SER A 5 -3.345 1.947 1.861 1.00 0.00 C ATOM 82 OG SER A 5 -4.708 1.875 1.452 1.00 0.00 O ATOM 0 H SER A 5 -0.940 1.508 1.203 1.00 0.00 H new ATOM 0 HA SER A 5 -2.869 0.128 2.872 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.287 2.400 2.851 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.796 2.597 1.180 1.00 0.00 H new ATOM 0 HG SER A 5 -5.018 0.947 1.508 1.00 0.00 H new ATOM 88 N PHE A 6 -2.410 -0.831 -0.049 1.00 0.00 N ATOM 89 CA PHE A 6 -2.840 -1.705 -1.128 1.00 0.00 C ATOM 90 C PHE A 6 -2.988 -3.147 -0.639 1.00 0.00 C ATOM 91 O PHE A 6 -3.072 -4.075 -1.443 1.00 0.00 O ATOM 92 CB PHE A 6 -1.755 -1.654 -2.205 1.00 0.00 C ATOM 93 CG PHE A 6 -0.362 -2.042 -1.704 1.00 0.00 C ATOM 94 CD1 PHE A 6 -0.189 -2.441 -0.417 1.00 0.00 C ATOM 95 CD2 PHE A 6 0.703 -1.987 -2.548 1.00 0.00 C ATOM 96 CE1 PHE A 6 1.103 -2.801 0.048 1.00 0.00 C ATOM 97 CE2 PHE A 6 1.996 -2.347 -2.084 1.00 0.00 C ATOM 98 CZ PHE A 6 2.168 -2.746 -0.795 1.00 0.00 C ATOM 0 H PHE A 6 -1.407 -0.646 -0.024 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.807 -1.377 -1.509 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.035 -2.321 -3.020 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.714 -0.646 -2.617 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.035 -2.484 0.253 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.565 -1.670 -3.571 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.240 -3.118 1.071 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.842 -2.304 -2.754 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.151 -3.019 -0.441 1.00 0.00 H new ATOM 108 N GLY A 7 -3.015 -3.292 0.678 1.00 0.00 N ATOM 109 CA GLY A 7 -3.151 -4.606 1.284 1.00 0.00 C ATOM 110 C GLY A 7 -1.905 -5.458 1.031 1.00 0.00 C ATOM 111 O GLY A 7 -1.283 -5.948 1.973 1.00 0.00 O ATOM 0 H GLY A 7 -2.945 -2.521 1.342 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.312 -4.501 2.357 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.029 -5.109 0.878 1.00 0.00 H new ATOM 115 N LEU A 8 -1.578 -5.607 -0.243 1.00 0.00 N ATOM 116 CA LEU A 8 -0.418 -6.391 -0.631 1.00 0.00 C ATOM 117 C LEU A 8 0.850 -5.563 -0.410 1.00 0.00 C ATOM 118 O LEU A 8 1.461 -5.089 -1.366 1.00 0.00 O ATOM 119 CB LEU A 8 -0.573 -6.905 -2.064 1.00 0.00 C ATOM 120 CG LEU A 8 -2.010 -7.133 -2.542 1.00 0.00 C ATOM 121 CD1 LEU A 8 -2.370 -6.169 -3.673 1.00 0.00 C ATOM 122 CD2 LEU A 8 -2.228 -8.594 -2.943 1.00 0.00 C ATOM 0 H LEU A 8 -2.096 -5.198 -1.021 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.333 -7.279 -0.005 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.095 -6.194 -2.738 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.028 -7.845 -2.153 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.685 -6.922 -1.712 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.395 -6.352 -3.994 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.278 -5.142 -3.319 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.693 -6.325 -4.513 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.256 -8.730 -3.279 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.545 -8.855 -3.751 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.038 -9.239 -2.085 1.00 0.00 H new HETATM 134 N NH2 A 9 1.206 -5.414 0.858 1.00 0.00 N TER 137 NH2 A 9