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+ -117:sc= 0.119 (180deg=-0.00724) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 25:sc= 0.488! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.678 4.192 5.037 1.00 0.00 N ATOM 2 CA ASP A 1 -1.468 4.133 4.234 1.00 0.00 C ATOM 3 C ASP A 1 -1.824 4.377 2.767 1.00 0.00 C ATOM 4 O ASP A 1 -2.996 4.383 2.400 1.00 0.00 O ATOM 5 CB ASP A 1 -0.808 2.756 4.337 1.00 0.00 C ATOM 6 CG ASP A 1 -0.386 2.346 5.751 1.00 0.00 C ATOM 7 OD1 ASP A 1 0.003 3.256 6.513 1.00 0.00 O ATOM 8 OD2 ASP A 1 -0.460 1.130 6.033 1.00 0.00 O ATOM 0 H1 ASP A 1 -2.610 4.983 5.709 1.00 0.00 H new ATOM 0 H2 ASP A 1 -3.500 4.335 4.416 1.00 0.00 H new ATOM 0 H3 ASP A 1 -2.791 3.301 5.561 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.779 4.893 4.603 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -1.500 2.008 3.949 1.00 0.00 H new ATOM 0 HB3 ASP A 1 0.071 2.742 3.693 1.00 0.00 H new ATOM 13 N ARG A 2 -0.785 4.575 1.967 1.00 0.00 N ATOM 14 CA ARG A 2 -0.972 4.821 0.546 1.00 0.00 C ATOM 15 C ARG A 2 -0.495 3.617 -0.269 1.00 0.00 C ATOM 16 O ARG A 2 -1.298 2.926 -0.893 1.00 0.00 O ATOM 17 CB ARG A 2 -0.207 6.068 0.098 1.00 0.00 C ATOM 18 CG ARG A 2 -0.539 6.422 -1.354 1.00 0.00 C ATOM 19 CD ARG A 2 0.462 5.780 -2.317 1.00 0.00 C ATOM 20 NE ARG A 2 1.815 6.334 -2.086 1.00 0.00 N ATOM 21 CZ ARG A 2 2.787 6.353 -3.008 1.00 0.00 C ATOM 22 NH1 ARG A 2 2.562 5.847 -4.227 1.00 0.00 N ATOM 23 NH2 ARG A 2 3.983 6.876 -2.708 1.00 0.00 N ATOM 0 H ARG A 2 0.187 4.570 2.275 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.036 4.981 0.374 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.459 6.906 0.747 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.865 5.897 0.199 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.547 6.084 -1.593 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.527 7.505 -1.480 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.474 4.699 -2.175 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.156 5.963 -3.347 1.00 0.00 H new ATOM 0 HE ARG A 2 2.020 6.726 -1.167 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.651 5.447 -4.453 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.301 5.861 -4.929 1.00 0.00 H new ATOM 0 HH21 ARG A 2 4.153 7.259 -1.778 1.00 0.00 H new ATOM 0 HH22 ARG A 2 4.724 6.891 -3.409 1.00 0.00 H new ATOM 37 N LEU A 3 0.812 3.402 -0.234 1.00 0.00 N ATOM 38 CA LEU A 3 1.407 2.292 -0.962 1.00 0.00 C ATOM 39 C LEU A 3 1.145 0.992 -0.202 1.00 0.00 C ATOM 40 O LEU A 3 0.959 -0.061 -0.811 1.00 0.00 O ATOM 41 CB LEU A 3 2.889 2.561 -1.230 1.00 0.00 C ATOM 42 CG LEU A 3 3.829 1.367 -1.055 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.997 1.015 0.423 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.356 0.170 -1.880 1.00 0.00 C ATOM 0 H LEU A 3 1.475 3.976 0.286 1.00 0.00 H new ATOM 0 HA LEU A 3 0.944 2.187 -1.943 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.992 2.933 -2.249 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.219 3.359 -0.565 1.00 0.00 H new ATOM 0 HG LEU A 3 4.812 1.648 -1.433 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.670 0.163 0.520 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.415 1.870 0.955 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.026 0.761 0.849 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.042 -0.665 -1.737 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.357 -0.122 -1.557 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.331 0.442 -2.935 1.00 0.00 H new ATOM 56 N TYR A 4 1.143 1.105 1.118 1.00 0.00 N ATOM 57 CA TYR A 4 0.906 -0.051 1.968 1.00 0.00 C ATOM 58 C TYR A 4 -0.592 -0.283 2.175 1.00 0.00 C ATOM 59 O TYR A 4 -0.989 -1.263 2.801 1.00 0.00 O ATOM 60 CB TYR A 4 1.551 0.280 3.316 1.00 0.00 C ATOM 61 CG TYR A 4 2.874 1.039 3.205 1.00 0.00 C ATOM 62 CD1 TYR A 4 2.872 2.409 3.038 1.00 0.00 C ATOM 63 CD2 TYR A 4 4.070 0.354 3.272 1.00 0.00 C ATOM 64 CE1 TYR A 4 4.120 3.123 2.932 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.316 1.069 3.166 1.00 0.00 C ATOM 66 CZ TYR A 4 5.280 2.417 3.002 1.00 0.00 C ATOM 67 OH TYR A 4 6.456 3.091 2.903 1.00 0.00 O ATOM 0 H TYR A 4 1.302 1.979 1.620 1.00 0.00 H new ATOM 0 HA TYR A 4 1.320 -0.952 1.516 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.852 0.874 3.905 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.721 -0.647 3.863 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.936 2.946 2.987 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.072 -0.718 3.404 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.133 4.195 2.800 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.259 0.545 3.216 1.00 0.00 H new ATOM 0 HH TYR A 4 7.202 2.459 2.971 1.00 0.00 H new ATOM 77 N SER A 5 -1.380 0.636 1.637 1.00 0.00 N ATOM 78 CA SER A 5 -2.825 0.542 1.754 1.00 0.00 C ATOM 79 C SER A 5 -3.378 -0.398 0.681 1.00 0.00 C ATOM 80 O SER A 5 -4.580 -0.657 0.637 1.00 0.00 O ATOM 81 CB SER A 5 -3.477 1.921 1.639 1.00 0.00 C ATOM 82 OG SER A 5 -4.705 1.873 0.916 1.00 0.00 O ATOM 0 H SER A 5 -1.045 1.449 1.119 1.00 0.00 H new ATOM 0 HA SER A 5 -3.063 0.138 2.738 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.659 2.320 2.637 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.790 2.606 1.142 1.00 0.00 H new ATOM 0 HG SER A 5 -5.083 0.970 0.972 1.00 0.00 H new ATOM 88 N PHE A 6 -2.474 -0.883 -0.158 1.00 0.00 N ATOM 89 CA PHE A 6 -2.857 -1.787 -1.229 1.00 0.00 C ATOM 90 C PHE A 6 -2.975 -3.225 -0.714 1.00 0.00 C ATOM 91 O PHE A 6 -3.028 -4.167 -1.503 1.00 0.00 O ATOM 92 CB PHE A 6 -1.751 -1.726 -2.283 1.00 0.00 C ATOM 93 CG PHE A 6 -0.360 -2.078 -1.749 1.00 0.00 C ATOM 94 CD1 PHE A 6 -0.203 -2.440 -0.448 1.00 0.00 C ATOM 95 CD2 PHE A 6 0.717 -2.027 -2.574 1.00 0.00 C ATOM 96 CE1 PHE A 6 1.085 -2.767 0.048 1.00 0.00 C ATOM 97 CE2 PHE A 6 2.009 -2.353 -2.079 1.00 0.00 C ATOM 98 CZ PHE A 6 2.165 -2.715 -0.777 1.00 0.00 C ATOM 0 H PHE A 6 -1.478 -0.667 -0.118 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.824 -1.493 -1.637 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.000 -2.408 -3.096 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.723 -0.722 -2.707 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.060 -2.479 0.208 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.592 -1.739 -3.607 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.208 -3.057 1.081 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.866 -2.313 -2.736 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.146 -2.961 -0.399 1.00 0.00 H new ATOM 108 N GLY A 7 -3.017 -3.345 0.604 1.00 0.00 N ATOM 109 CA GLY A 7 -3.128 -4.650 1.232 1.00 0.00 C ATOM 110 C GLY A 7 -1.860 -5.478 1.010 1.00 0.00 C ATOM 111 O GLY A 7 -1.239 -5.940 1.966 1.00 0.00 O ATOM 0 H GLY A 7 -2.976 -2.560 1.254 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.304 -4.529 2.301 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.989 -5.181 0.825 1.00 0.00 H new ATOM 115 N LEU A 8 -1.513 -5.640 -0.259 1.00 0.00 N ATOM 116 CA LEU A 8 -0.330 -6.403 -0.620 1.00 0.00 C ATOM 117 C LEU A 8 0.915 -5.542 -0.395 1.00 0.00 C ATOM 118 O LEU A 8 1.536 -5.081 -1.353 1.00 0.00 O ATOM 119 CB LEU A 8 -0.455 -6.942 -2.047 1.00 0.00 C ATOM 120 CG LEU A 8 -1.878 -7.211 -2.539 1.00 0.00 C ATOM 121 CD1 LEU A 8 -2.248 -6.273 -3.688 1.00 0.00 C ATOM 122 CD2 LEU A 8 -2.058 -8.683 -2.919 1.00 0.00 C ATOM 0 H LEU A 8 -2.030 -5.256 -1.050 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.232 -7.280 0.020 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.014 -6.230 -2.726 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.113 -7.870 -2.115 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.567 -7.003 -1.720 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.265 -6.486 -4.019 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.186 -5.239 -3.348 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.558 -6.424 -4.518 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.078 -8.847 -3.265 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.359 -8.942 -3.714 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.865 -9.310 -2.048 1.00 0.00 H new HETATM 134 N NH2 A 9 1.242 -5.350 0.873 1.00 0.00 N TER 137 NH2 A 9