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 Set 1.1: A 1 ASP N :NH3+ 177:sc= 0.0996 (180deg=-0.00401) USER MOD Set 1.2: A 5 SER OG : rot -179:sc= -3.42! USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.732 2.342 4.306 1.00 0.00 N ATOM 2 CA ASP A 1 -1.609 3.496 4.431 1.00 0.00 C ATOM 3 C ASP A 1 -1.984 3.997 3.035 1.00 0.00 C ATOM 4 O ASP A 1 -3.165 4.117 2.712 1.00 0.00 O ATOM 5 CB ASP A 1 -0.913 4.636 5.174 1.00 0.00 C ATOM 6 CG ASP A 1 -1.854 5.666 5.805 1.00 0.00 C ATOM 7 OD1 ASP A 1 -2.593 6.309 5.030 1.00 0.00 O ATOM 8 OD2 ASP A 1 -1.814 5.784 7.049 1.00 0.00 O ATOM 0 H1 ASP A 1 -0.433 2.029 5.252 1.00 0.00 H new ATOM 0 H2 ASP A 1 -1.240 1.570 3.830 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.106 2.601 3.747 1.00 0.00 H new ATOM 0 HA ASP A 1 -2.494 3.191 4.989 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.287 4.210 5.958 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -0.249 5.150 4.479 1.00 0.00 H new ATOM 13 N ARG A 2 -0.957 4.278 2.246 1.00 0.00 N ATOM 14 CA ARG A 2 -1.165 4.765 0.894 1.00 0.00 C ATOM 15 C ARG A 2 -0.752 3.700 -0.124 1.00 0.00 C ATOM 16 O ARG A 2 -1.602 3.016 -0.693 1.00 0.00 O ATOM 17 CB ARG A 2 -0.363 6.042 0.638 1.00 0.00 C ATOM 18 CG ARG A 2 -0.518 6.507 -0.811 1.00 0.00 C ATOM 19 CD ARG A 2 0.818 6.438 -1.554 1.00 0.00 C ATOM 20 NE ARG A 2 1.821 7.285 -0.871 1.00 0.00 N ATOM 21 CZ ARG A 2 2.904 7.800 -1.470 1.00 0.00 C ATOM 22 NH1 ARG A 2 3.130 7.557 -2.769 1.00 0.00 N ATOM 23 NH2 ARG A 2 3.760 8.557 -0.771 1.00 0.00 N ATOM 0 H ARG A 2 0.021 4.178 2.518 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.226 4.987 0.783 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.699 6.828 1.314 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.690 5.864 0.856 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.254 5.884 -1.320 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.897 7.529 -0.830 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.168 5.407 -1.595 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.689 6.772 -2.584 1.00 0.00 H new ATOM 0 HE ARG A 2 1.679 7.490 0.118 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.478 6.981 -3.301 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.954 7.949 -3.225 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.588 8.742 0.217 1.00 0.00 H new ATOM 0 HH22 ARG A 2 4.584 8.949 -1.227 1.00 0.00 H new ATOM 37 N LEU A 3 0.553 3.592 -0.322 1.00 0.00 N ATOM 38 CA LEU A 3 1.090 2.621 -1.260 1.00 0.00 C ATOM 39 C LEU A 3 1.042 1.228 -0.630 1.00 0.00 C ATOM 40 O LEU A 3 0.863 0.231 -1.330 1.00 0.00 O ATOM 41 CB LEU A 3 2.487 3.039 -1.722 1.00 0.00 C ATOM 42 CG LEU A 3 3.537 1.927 -1.774 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.936 1.483 -0.366 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.051 0.754 -2.630 1.00 0.00 C ATOM 0 H LEU A 3 1.255 4.161 0.151 1.00 0.00 H new ATOM 0 HA LEU A 3 0.479 2.584 -2.162 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.403 3.479 -2.716 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.849 3.822 -1.056 1.00 0.00 H new ATOM 0 HG LEU A 3 4.433 2.325 -2.251 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.683 0.692 -0.432 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.352 2.331 0.179 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.058 1.109 0.160 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.816 -0.023 -2.651 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.133 0.349 -2.204 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.858 1.100 -3.645 1.00 0.00 H new ATOM 56 N TYR A 4 1.207 1.201 0.685 1.00 0.00 N ATOM 57 CA TYR A 4 1.184 -0.053 1.417 1.00 0.00 C ATOM 58 C TYR A 4 -0.247 -0.451 1.778 1.00 0.00 C ATOM 59 O TYR A 4 -0.482 -1.551 2.278 1.00 0.00 O ATOM 60 CB TYR A 4 1.972 0.197 2.705 1.00 0.00 C ATOM 61 CG TYR A 4 3.210 1.079 2.517 1.00 0.00 C ATOM 62 CD1 TYR A 4 3.081 2.452 2.506 1.00 0.00 C ATOM 63 CD2 TYR A 4 4.451 0.500 2.360 1.00 0.00 C ATOM 64 CE1 TYR A 4 4.246 3.282 2.328 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.615 1.329 2.181 1.00 0.00 C ATOM 66 CZ TYR A 4 5.456 2.679 2.176 1.00 0.00 C ATOM 67 OH TYR A 4 6.554 3.463 2.010 1.00 0.00 O ATOM 0 H TYR A 4 1.357 2.029 1.262 1.00 0.00 H new ATOM 0 HA TYR A 4 1.609 -0.857 0.816 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.313 0.665 3.437 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.281 -0.762 3.121 1.00 0.00 H new ATOM 0 HD1 TYR A 4 2.108 2.905 2.631 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.550 -0.575 2.371 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.160 4.359 2.316 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.593 0.888 2.054 1.00 0.00 H new ATOM 0 HH TYR A 4 7.349 2.897 1.915 1.00 0.00 H new ATOM 77 N SER A 5 -1.167 0.463 1.512 1.00 0.00 N ATOM 78 CA SER A 5 -2.570 0.221 1.802 1.00 0.00 C ATOM 79 C SER A 5 -3.219 -0.552 0.653 1.00 0.00 C ATOM 80 O SER A 5 -4.412 -0.842 0.690 1.00 0.00 O ATOM 81 CB SER A 5 -3.318 1.534 2.047 1.00 0.00 C ATOM 82 OG SER A 5 -3.394 1.856 3.433 1.00 0.00 O ATOM 0 H SER A 5 -0.968 1.374 1.098 1.00 0.00 H new ATOM 0 HA SER A 5 -2.631 -0.376 2.712 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.816 2.342 1.514 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.325 1.459 1.637 1.00 0.00 H new ATOM 0 HG SER A 5 -3.895 2.690 3.548 1.00 0.00 H new ATOM 88 N PHE A 6 -2.400 -0.860 -0.343 1.00 0.00 N ATOM 89 CA PHE A 6 -2.880 -1.593 -1.504 1.00 0.00 C ATOM 90 C PHE A 6 -2.917 -3.098 -1.224 1.00 0.00 C ATOM 91 O PHE A 6 -2.280 -3.880 -1.929 1.00 0.00 O ATOM 92 CB PHE A 6 -1.893 -1.323 -2.641 1.00 0.00 C ATOM 93 CG PHE A 6 -0.449 -1.714 -2.319 1.00 0.00 C ATOM 94 CD1 PHE A 6 -0.151 -2.296 -1.127 1.00 0.00 C ATOM 95 CD2 PHE A 6 0.538 -1.478 -3.226 1.00 0.00 C ATOM 96 CE1 PHE A 6 1.188 -2.658 -0.828 1.00 0.00 C ATOM 97 CE2 PHE A 6 1.878 -1.841 -2.927 1.00 0.00 C ATOM 98 CZ PHE A 6 2.174 -2.423 -1.733 1.00 0.00 C ATOM 0 H PHE A 6 -1.410 -0.616 -0.370 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.890 -1.272 -1.757 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.217 -1.869 -3.527 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.924 -0.263 -2.891 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.934 -2.483 -0.407 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.302 -1.015 -4.173 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.424 -3.120 0.119 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.662 -1.655 -3.647 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.193 -2.698 -1.505 1.00 0.00 H new ATOM 108 N GLY A 7 -3.670 -3.456 -0.195 1.00 0.00 N ATOM 109 CA GLY A 7 -3.800 -4.852 0.187 1.00 0.00 C ATOM 110 C GLY A 7 -2.522 -5.359 0.857 1.00 0.00 C ATOM 111 O GLY A 7 -2.565 -5.880 1.971 1.00 0.00 O ATOM 0 H GLY A 7 -4.196 -2.804 0.386 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.643 -4.969 0.868 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.016 -5.455 -0.695 1.00 0.00 H new ATOM 115 N LEU A 8 -1.413 -5.188 0.152 1.00 0.00 N ATOM 116 CA LEU A 8 -0.124 -5.620 0.665 1.00 0.00 C ATOM 117 C LEU A 8 0.377 -4.604 1.692 1.00 0.00 C ATOM 118 O LEU A 8 -0.415 -3.892 2.305 1.00 0.00 O ATOM 119 CB LEU A 8 0.855 -5.869 -0.484 1.00 0.00 C ATOM 120 CG LEU A 8 0.235 -6.321 -1.807 1.00 0.00 C ATOM 121 CD1 LEU A 8 0.454 -5.275 -2.901 1.00 0.00 C ATOM 122 CD2 LEU A 8 0.760 -7.698 -2.218 1.00 0.00 C ATOM 0 H LEU A 8 -1.381 -4.756 -0.771 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.220 -6.575 1.182 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.415 -4.951 -0.663 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.574 -6.624 -0.166 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.841 -6.417 -1.663 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.003 -5.621 -3.831 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.008 -4.334 -2.602 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.523 -5.123 -3.050 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.303 -7.995 -3.162 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.843 -7.654 -2.337 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.509 -8.428 -1.448 1.00 0.00 H new HETATM 134 N NH2 A 9 1.693 -4.569 1.848 1.00 0.00 N TER 137 NH2 A 9