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+ -142:sc= 0.0282 (180deg=-0.134) USER MOD Set 1.2: A 5 SER OG : rot 149:sc= 0.952 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.689 4.179 5.053 1.00 0.00 N ATOM 2 CA ASP A 1 -1.474 4.123 4.260 1.00 0.00 C ATOM 3 C ASP A 1 -1.812 4.403 2.794 1.00 0.00 C ATOM 4 O ASP A 1 -2.984 4.456 2.423 1.00 0.00 O ATOM 5 CB ASP A 1 -0.828 2.739 4.340 1.00 0.00 C ATOM 6 CG ASP A 1 -0.727 2.154 5.749 1.00 0.00 C ATOM 7 OD1 ASP A 1 0.295 2.440 6.410 1.00 0.00 O ATOM 8 OD2 ASP A 1 -1.671 1.431 6.135 1.00 0.00 O ATOM 0 H1 ASP A 1 -2.484 4.622 5.971 1.00 0.00 H new ATOM 0 H2 ASP A 1 -3.406 4.740 4.550 1.00 0.00 H new ATOM 0 H3 ASP A 1 -3.048 3.215 5.206 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.781 4.868 4.652 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -1.400 2.051 3.717 1.00 0.00 H new ATOM 0 HB3 ASP A 1 0.174 2.797 3.914 1.00 0.00 H new ATOM 13 N ARG A 2 -0.766 4.577 2.000 1.00 0.00 N ATOM 14 CA ARG A 2 -0.937 4.851 0.584 1.00 0.00 C ATOM 15 C ARG A 2 -0.483 3.649 -0.247 1.00 0.00 C ATOM 16 O ARG A 2 -1.303 2.971 -0.866 1.00 0.00 O ATOM 17 CB ARG A 2 -0.141 6.086 0.161 1.00 0.00 C ATOM 18 CG ARG A 2 -0.651 6.637 -1.173 1.00 0.00 C ATOM 19 CD ARG A 2 -0.237 5.732 -2.334 1.00 0.00 C ATOM 20 NE ARG A 2 -1.305 4.746 -2.615 1.00 0.00 N ATOM 21 CZ ARG A 2 -1.478 4.141 -3.797 1.00 0.00 C ATOM 22 NH1 ARG A 2 -0.653 4.418 -4.818 1.00 0.00 N ATOM 23 NH2 ARG A 2 -2.473 3.260 -3.960 1.00 0.00 N ATOM 0 H ARG A 2 0.204 4.533 2.311 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.996 5.040 0.408 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.220 6.855 0.930 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.915 5.830 0.073 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.737 6.723 -1.144 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.256 7.641 -1.331 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.043 6.333 -3.222 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.691 5.215 -2.090 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.950 4.513 -1.860 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.105 5.089 -4.693 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.784 3.958 -5.719 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.100 3.049 -3.183 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.604 2.800 -4.861 1.00 0.00 H new ATOM 37 N LEU A 3 0.823 3.422 -0.236 1.00 0.00 N ATOM 38 CA LEU A 3 1.395 2.315 -0.982 1.00 0.00 C ATOM 39 C LEU A 3 1.135 1.009 -0.228 1.00 0.00 C ATOM 40 O LEU A 3 0.942 -0.039 -0.844 1.00 0.00 O ATOM 41 CB LEU A 3 2.876 2.572 -1.269 1.00 0.00 C ATOM 42 CG LEU A 3 3.813 1.376 -1.090 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.976 1.027 0.391 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.337 0.177 -1.912 1.00 0.00 C ATOM 0 H LEU A 3 1.500 3.986 0.278 1.00 0.00 H new ATOM 0 HA LEU A 3 0.914 2.224 -1.956 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.970 2.931 -2.294 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.217 3.376 -0.617 1.00 0.00 H new ATOM 0 HG LEU A 3 4.797 1.653 -1.468 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.647 0.174 0.492 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.394 1.882 0.922 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.004 0.776 0.815 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.021 -0.659 -1.766 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.337 -0.112 -1.589 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.313 0.446 -2.968 1.00 0.00 H new ATOM 56 N TYR A 4 1.138 1.114 1.092 1.00 0.00 N ATOM 57 CA TYR A 4 0.904 -0.045 1.935 1.00 0.00 C ATOM 58 C TYR A 4 -0.595 -0.277 2.146 1.00 0.00 C ATOM 59 O TYR A 4 -0.993 -1.252 2.781 1.00 0.00 O ATOM 60 CB TYR A 4 1.553 0.276 3.284 1.00 0.00 C ATOM 61 CG TYR A 4 2.878 1.031 3.172 1.00 0.00 C ATOM 62 CD1 TYR A 4 2.879 2.403 3.014 1.00 0.00 C ATOM 63 CD2 TYR A 4 4.071 0.342 3.229 1.00 0.00 C ATOM 64 CE1 TYR A 4 4.126 3.113 2.909 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.319 1.052 3.124 1.00 0.00 C ATOM 66 CZ TYR A 4 5.285 2.404 2.970 1.00 0.00 C ATOM 67 OH TYR A 4 6.464 3.075 2.872 1.00 0.00 O ATOM 0 H TYR A 4 1.299 1.984 1.599 1.00 0.00 H new ATOM 0 HA TYR A 4 1.317 -0.943 1.475 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.858 0.869 3.878 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.722 -0.655 3.825 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.944 2.943 2.969 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.069 -0.731 3.352 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.141 4.186 2.784 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.260 0.524 3.166 1.00 0.00 H new ATOM 0 HH TYR A 4 7.208 2.440 2.933 1.00 0.00 H new ATOM 77 N SER A 5 -1.385 0.637 1.601 1.00 0.00 N ATOM 78 CA SER A 5 -2.830 0.545 1.721 1.00 0.00 C ATOM 79 C SER A 5 -3.384 -0.400 0.653 1.00 0.00 C ATOM 80 O SER A 5 -4.587 -0.651 0.605 1.00 0.00 O ATOM 81 CB SER A 5 -3.482 1.924 1.599 1.00 0.00 C ATOM 82 OG SER A 5 -4.033 2.364 2.837 1.00 0.00 O ATOM 0 H SER A 5 -1.051 1.445 1.075 1.00 0.00 H new ATOM 0 HA SER A 5 -3.067 0.147 2.708 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.742 2.646 1.254 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.268 1.888 0.844 1.00 0.00 H new ATOM 0 HG SER A 5 -3.977 3.341 2.891 1.00 0.00 H new ATOM 88 N PHE A 6 -2.480 -0.901 -0.178 1.00 0.00 N ATOM 89 CA PHE A 6 -2.863 -1.813 -1.240 1.00 0.00 C ATOM 90 C PHE A 6 -2.978 -3.247 -0.718 1.00 0.00 C ATOM 91 O PHE A 6 -3.019 -4.195 -1.501 1.00 0.00 O ATOM 92 CB PHE A 6 -1.760 -1.755 -2.298 1.00 0.00 C ATOM 93 CG PHE A 6 -0.368 -2.091 -1.765 1.00 0.00 C ATOM 94 CD1 PHE A 6 -0.207 -2.459 -0.466 1.00 0.00 C ATOM 95 CD2 PHE A 6 0.712 -2.028 -2.590 1.00 0.00 C ATOM 96 CE1 PHE A 6 1.085 -2.773 0.031 1.00 0.00 C ATOM 97 CE2 PHE A 6 2.005 -2.341 -2.094 1.00 0.00 C ATOM 98 CZ PHE A 6 2.165 -2.707 -0.794 1.00 0.00 C ATOM 0 H PHE A 6 -1.483 -0.691 -0.136 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.833 -1.525 -1.646 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.006 -2.447 -3.103 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.740 -0.755 -2.732 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.064 -2.513 0.189 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.586 -1.740 -3.623 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.211 -3.064 1.063 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.862 -2.288 -2.749 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.149 -2.945 -0.417 1.00 0.00 H new ATOM 108 N GLY A 7 -3.027 -3.361 0.601 1.00 0.00 N ATOM 109 CA GLY A 7 -3.136 -4.663 1.235 1.00 0.00 C ATOM 110 C GLY A 7 -1.864 -5.484 1.024 1.00 0.00 C ATOM 111 O GLY A 7 -1.242 -5.934 1.987 1.00 0.00 O ATOM 0 H GLY A 7 -2.993 -2.573 1.248 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.319 -4.537 2.302 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.992 -5.200 0.826 1.00 0.00 H new ATOM 115 N LEU A 8 -1.512 -5.656 -0.241 1.00 0.00 N ATOM 116 CA LEU A 8 -0.324 -6.416 -0.592 1.00 0.00 C ATOM 117 C LEU A 8 0.915 -5.547 -0.373 1.00 0.00 C ATOM 118 O LEU A 8 1.524 -5.076 -1.331 1.00 0.00 O ATOM 119 CB LEU A 8 -0.443 -6.970 -2.013 1.00 0.00 C ATOM 120 CG LEU A 8 -1.864 -7.249 -2.508 1.00 0.00 C ATOM 121 CD1 LEU A 8 -2.232 -6.321 -3.668 1.00 0.00 C ATOM 122 CD2 LEU A 8 -2.038 -8.723 -2.877 1.00 0.00 C ATOM 0 H LEU A 8 -2.029 -5.282 -1.037 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.223 -7.286 0.057 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.027 -6.264 -2.697 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.128 -7.896 -2.069 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.556 -7.038 -1.693 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.246 -6.540 -4.001 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.175 -5.284 -3.337 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.537 -6.477 -4.493 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.057 -8.893 -3.225 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.335 -8.985 -3.668 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.846 -9.342 -2.001 1.00 0.00 H new HETATM 134 N NH2 A 9 1.251 -5.361 0.896 1.00 0.00 N TER 137 NH2 A 9