USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 hydrogens (8 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= -0.438 X(o=-0.44,f=-0.087) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0519 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -6.754 4.609 -3.417 1.00 1.58 N HETATM 2 CA PCA A 1 -5.305 4.595 -3.317 1.00 0.90 C HETATM 3 CB PCA A 1 -4.985 5.102 -1.900 1.00 1.54 C HETATM 4 CG PCA A 1 -6.324 5.025 -1.159 1.00 2.11 C HETATM 5 CD PCA A 1 -7.350 4.877 -2.263 1.00 2.04 C HETATM 6 OE PCA A 1 -8.561 4.977 -2.091 1.00 2.98 O HETATM 7 C PCA A 1 -4.753 3.195 -3.579 1.00 0.84 C HETATM 8 O PCA A 1 -5.494 2.216 -3.618 1.00 1.01 O HETATM 0 H2 PCA A 1 -7.105 5.571 -3.235 1.00 1.58 H new HETATM 0 HA PCA A 1 -4.833 5.231 -4.066 1.00 0.90 H new HETATM 0 HB2 PCA A 1 -4.228 4.484 -1.418 1.00 1.54 H new HETATM 0 HB3 PCA A 1 -4.599 6.121 -1.920 1.00 1.54 H new HETATM 0 HG2 PCA A 1 -6.352 4.178 -0.473 1.00 2.11 H new HETATM 0 HG3 PCA A 1 -6.503 5.922 -0.566 1.00 2.11 H new ATOM 15 N HIS A 2 -3.438 3.105 -3.773 1.00 0.65 N ATOM 16 CA HIS A 2 -2.741 1.885 -4.137 1.00 0.69 C ATOM 17 C HIS A 2 -1.265 2.247 -4.066 1.00 0.50 C ATOM 18 O HIS A 2 -0.664 2.677 -5.043 1.00 0.51 O ATOM 19 CB HIS A 2 -3.156 1.413 -5.542 1.00 0.83 C ATOM 20 CG HIS A 2 -2.296 0.328 -6.151 1.00 0.96 C ATOM 21 ND1 HIS A 2 -2.185 0.070 -7.500 1.00 1.09 N ATOM 22 CD2 HIS A 2 -1.466 -0.547 -5.498 1.00 1.04 C ATOM 23 CE1 HIS A 2 -1.304 -0.933 -7.652 1.00 1.25 C ATOM 24 NE2 HIS A 2 -0.844 -1.345 -6.460 1.00 1.23 N ATOM 0 H HIS A 2 -2.815 3.907 -3.677 1.00 0.65 H new ATOM 0 HA HIS A 2 -2.978 1.053 -3.474 1.00 0.69 H new ATOM 0 HB2 HIS A 2 -4.184 1.053 -5.495 1.00 0.83 H new ATOM 0 HB3 HIS A 2 -3.150 2.274 -6.211 1.00 0.83 H new ATOM 0 HD2 HIS A 2 -1.320 -0.608 -4.430 1.00 1.04 H new ATOM 0 HE1 HIS A 2 -1.007 -1.350 -8.603 1.00 1.25 H new ATOM 0 HE2 HIS A 2 -0.172 -2.094 -6.291 1.00 1.23 H new ATOM 32 N TRP A 3 -0.700 2.135 -2.871 1.00 0.38 N ATOM 33 CA TRP A 3 0.686 2.452 -2.623 1.00 0.33 C ATOM 34 C TRP A 3 1.141 1.578 -1.471 1.00 0.34 C ATOM 35 O TRP A 3 0.336 0.861 -0.870 1.00 0.34 O ATOM 36 CB TRP A 3 0.831 3.960 -2.361 1.00 0.23 C ATOM 37 CG TRP A 3 1.441 4.411 -1.069 1.00 0.29 C ATOM 38 CD1 TRP A 3 0.772 4.642 0.080 1.00 0.32 C ATOM 39 CD2 TRP A 3 2.846 4.655 -0.763 1.00 0.50 C ATOM 40 NE1 TRP A 3 1.652 5.073 1.052 1.00 0.49 N ATOM 41 CE2 TRP A 3 2.951 5.089 0.588 1.00 0.58 C ATOM 42 CE3 TRP A 3 4.043 4.497 -1.486 1.00 0.70 C ATOM 43 CZ2 TRP A 3 4.186 5.379 1.187 1.00 0.78 C ATOM 44 CZ3 TRP A 3 5.290 4.770 -0.895 1.00 0.89 C ATOM 45 CH2 TRP A 3 5.363 5.213 0.438 1.00 0.91 C ATOM 0 H TRP A 3 -1.203 1.817 -2.043 1.00 0.38 H new ATOM 0 HA TRP A 3 1.326 2.243 -3.480 1.00 0.33 H new ATOM 0 HB2 TRP A 3 1.426 4.380 -3.172 1.00 0.23 H new ATOM 0 HB3 TRP A 3 -0.162 4.404 -2.431 1.00 0.23 H new ATOM 0 HD1 TRP A 3 -0.291 4.510 0.218 1.00 0.32 H new ATOM 0 HE1 TRP A 3 1.376 5.346 1.995 1.00 0.49 H new ATOM 0 HE3 TRP A 3 4.004 4.161 -2.512 1.00 0.70 H new ATOM 0 HZ2 TRP A 3 4.231 5.725 2.209 1.00 0.78 H new ATOM 0 HZ3 TRP A 3 6.196 4.639 -1.468 1.00 0.89 H new ATOM 0 HH2 TRP A 3 6.323 5.425 0.885 1.00 0.91 H new ATOM 56 N SER A 4 2.440 1.629 -1.205 1.00 0.41 N ATOM 57 CA SER A 4 3.110 0.961 -0.114 1.00 0.44 C ATOM 58 C SER A 4 2.692 1.612 1.196 1.00 0.27 C ATOM 59 O SER A 4 3.397 2.446 1.753 1.00 0.33 O ATOM 60 CB SER A 4 4.627 1.047 -0.338 1.00 0.67 C ATOM 61 OG SER A 4 4.920 1.019 -1.726 1.00 2.36 O ATOM 0 H SER A 4 3.084 2.170 -1.782 1.00 0.41 H new ATOM 0 HA SER A 4 2.833 -0.092 -0.069 1.00 0.44 H new ATOM 0 HB2 SER A 4 5.016 1.964 0.105 1.00 0.67 H new ATOM 0 HB3 SER A 4 5.124 0.216 0.163 1.00 0.67 H new ATOM 0 HG SER A 4 5.890 1.076 -1.857 1.00 2.36 H new ATOM 67 N TYR A 5 1.491 1.259 1.640 1.00 0.25 N ATOM 68 CA TYR A 5 0.849 1.833 2.799 1.00 0.30 C ATOM 69 C TYR A 5 1.542 1.308 4.064 1.00 0.25 C ATOM 70 O TYR A 5 2.738 1.044 4.084 1.00 0.20 O ATOM 71 CB TYR A 5 -0.648 1.497 2.706 1.00 0.51 C ATOM 72 CG TYR A 5 -1.552 2.383 3.546 1.00 0.69 C ATOM 73 CD1 TYR A 5 -1.482 3.783 3.412 1.00 1.39 C ATOM 74 CD2 TYR A 5 -2.467 1.815 4.455 1.00 2.03 C ATOM 75 CE1 TYR A 5 -2.305 4.614 4.189 1.00 1.44 C ATOM 76 CE2 TYR A 5 -3.297 2.643 5.234 1.00 2.20 C ATOM 77 CZ TYR A 5 -3.219 4.049 5.103 1.00 1.15 C ATOM 78 OH TYR A 5 -4.019 4.869 5.841 1.00 1.39 O ATOM 0 H TYR A 5 0.926 0.543 1.184 1.00 0.25 H new ATOM 0 HA TYR A 5 0.937 2.919 2.843 1.00 0.30 H new ATOM 0 HB2 TYR A 5 -0.958 1.569 1.664 1.00 0.51 H new ATOM 0 HB3 TYR A 5 -0.793 0.461 3.011 1.00 0.51 H new ATOM 0 HD1 TYR A 5 -0.791 4.220 2.707 1.00 1.39 H new ATOM 0 HD2 TYR A 5 -2.532 0.742 4.554 1.00 2.03 H new ATOM 0 HE1 TYR A 5 -2.238 5.687 4.087 1.00 1.44 H new ATOM 0 HE2 TYR A 5 -3.994 2.204 5.932 1.00 2.20 H new ATOM 0 HH TYR A 5 -4.594 4.329 6.423 1.00 1.39 H new ATOM 88 N GLY A 6 0.788 1.054 5.128 1.00 0.40 N ATOM 89 CA GLY A 6 1.339 0.421 6.322 1.00 0.36 C ATOM 90 C GLY A 6 1.649 -1.068 6.122 1.00 0.36 C ATOM 91 O GLY A 6 1.935 -1.764 7.092 1.00 0.68 O ATOM 0 H GLY A 6 -0.206 1.276 5.189 1.00 0.40 H new ATOM 0 HA2 GLY A 6 2.252 0.941 6.614 1.00 0.36 H new ATOM 0 HA3 GLY A 6 0.632 0.532 7.144 1.00 0.36 H new ATOM 95 N LEU A 7 1.565 -1.580 4.889 1.00 0.30 N ATOM 96 CA LEU A 7 1.862 -2.948 4.519 1.00 0.41 C ATOM 97 C LEU A 7 2.174 -2.965 3.021 1.00 0.29 C ATOM 98 O LEU A 7 2.504 -1.933 2.437 1.00 0.35 O ATOM 99 CB LEU A 7 0.700 -3.877 4.928 1.00 0.75 C ATOM 100 CG LEU A 7 -0.613 -3.636 4.159 1.00 0.90 C ATOM 101 CD1 LEU A 7 -1.326 -4.974 3.937 1.00 1.21 C ATOM 102 CD2 LEU A 7 -1.564 -2.714 4.925 1.00 1.04 C ATOM 0 H LEU A 7 1.273 -1.016 4.091 1.00 0.30 H new ATOM 0 HA LEU A 7 2.734 -3.331 5.049 1.00 0.41 H new ATOM 0 HB2 LEU A 7 1.009 -4.912 4.778 1.00 0.75 H new ATOM 0 HB3 LEU A 7 0.510 -3.752 5.994 1.00 0.75 H new ATOM 0 HG LEU A 7 -0.353 -3.163 3.212 1.00 0.90 H new ATOM 0 HD11 LEU A 7 -2.255 -4.805 3.393 1.00 1.21 H new ATOM 0 HD12 LEU A 7 -0.683 -5.638 3.359 1.00 1.21 H new ATOM 0 HD13 LEU A 7 -1.548 -5.432 4.901 1.00 1.21 H new ATOM 0 HD21 LEU A 7 -2.477 -2.571 4.347 1.00 1.04 H new ATOM 0 HD22 LEU A 7 -1.811 -3.164 5.887 1.00 1.04 H new ATOM 0 HD23 LEU A 7 -1.083 -1.749 5.088 1.00 1.04 H new ATOM 114 N ARG A 8 2.071 -4.142 2.405 1.00 0.37 N ATOM 115 CA ARG A 8 2.340 -4.372 0.992 1.00 0.40 C ATOM 116 C ARG A 8 1.673 -3.319 0.103 1.00 0.31 C ATOM 117 O ARG A 8 0.568 -2.868 0.410 1.00 0.27 O ATOM 118 CB ARG A 8 1.855 -5.783 0.623 1.00 0.52 C ATOM 119 CG ARG A 8 0.330 -5.925 0.800 1.00 0.84 C ATOM 120 CD ARG A 8 -0.408 -5.987 -0.545 1.00 1.53 C ATOM 121 NE ARG A 8 -1.823 -5.597 -0.407 1.00 1.41 N ATOM 122 CZ ARG A 8 -2.887 -6.189 -0.972 1.00 1.87 C ATOM 123 NH1 ARG A 8 -2.754 -7.306 -1.688 1.00 2.63 N ATOM 124 NH2 ARG A 8 -4.097 -5.651 -0.829 1.00 2.11 N ATOM 0 H ARG A 8 1.788 -4.990 2.896 1.00 0.37 H new ATOM 0 HA ARG A 8 3.413 -4.289 0.821 1.00 0.40 H new ATOM 0 HB2 ARG A 8 2.124 -6.002 -0.411 1.00 0.52 H new ATOM 0 HB3 ARG A 8 2.364 -6.518 1.247 1.00 0.52 H new ATOM 0 HG2 ARG A 8 0.115 -6.828 1.372 1.00 0.84 H new ATOM 0 HG3 ARG A 8 -0.046 -5.083 1.380 1.00 0.84 H new ATOM 0 HD2 ARG A 8 0.083 -5.328 -1.261 1.00 1.53 H new ATOM 0 HD3 ARG A 8 -0.346 -6.998 -0.948 1.00 1.53 H new ATOM 0 HE ARG A 8 -2.015 -4.788 0.183 1.00 1.41 H new ATOM 0 HH11 ARG A 8 -1.832 -7.725 -1.814 1.00 2.63 H new ATOM 0 HH12 ARG A 8 -3.574 -7.742 -2.110 1.00 2.63 H new ATOM 0 HH21 ARG A 8 -4.213 -4.792 -0.292 1.00 2.11 H new ATOM 0 HH22 ARG A 8 -4.908 -6.098 -1.257 1.00 2.11 H new ATOM 138 N PRO A 9 2.285 -2.967 -1.036 1.00 0.40 N ATOM 139 CA PRO A 9 1.683 -2.033 -1.961 1.00 0.52 C ATOM 140 C PRO A 9 0.418 -2.645 -2.545 1.00 0.77 C ATOM 141 O PRO A 9 0.464 -3.508 -3.415 1.00 1.25 O ATOM 142 CB PRO A 9 2.747 -1.713 -3.007 1.00 0.63 C ATOM 143 CG PRO A 9 3.668 -2.931 -2.971 1.00 0.72 C ATOM 144 CD PRO A 9 3.561 -3.447 -1.533 1.00 0.56 C ATOM 0 HA PRO A 9 1.370 -1.104 -1.485 1.00 0.52 H new ATOM 0 HB2 PRO A 9 2.308 -1.572 -3.995 1.00 0.63 H new ATOM 0 HB3 PRO A 9 3.285 -0.797 -2.764 1.00 0.63 H new ATOM 0 HG2 PRO A 9 3.354 -3.688 -3.689 1.00 0.72 H new ATOM 0 HG3 PRO A 9 4.694 -2.661 -3.221 1.00 0.72 H new ATOM 0 HD2 PRO A 9 3.608 -4.536 -1.503 1.00 0.56 H new ATOM 0 HD3 PRO A 9 4.384 -3.076 -0.922 1.00 0.56 H new ATOM 152 N GLY A 10 -0.721 -2.211 -2.016 1.00 1.02 N ATOM 153 CA GLY A 10 -2.031 -2.698 -2.393 1.00 1.26 C ATOM 154 C GLY A 10 -3.043 -2.127 -1.413 1.00 1.48 C ATOM 155 O GLY A 10 -3.778 -2.869 -0.768 1.00 1.79 O ATOM 0 H GLY A 10 -0.753 -1.491 -1.294 1.00 1.02 H new ATOM 0 HA2 GLY A 10 -2.273 -2.393 -3.411 1.00 1.26 H new ATOM 0 HA3 GLY A 10 -2.053 -3.788 -2.373 1.00 1.26 H new HETATM 159 N NH2 A 11 -3.045 -0.804 -1.262 1.00 1.47 N TER 162 NH2 A 11