USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 69 hydrogens (0 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 6 SER OG : rot 33:sc= 0.163 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -5:sc= 0.173 USER MOD ----------------------------------------------------------------- ATOM 26 N TRP A 3 6.708 4.683 -0.968 1.00 0.00 N ATOM 27 CA TRP A 3 5.958 4.376 0.272 1.00 0.00 C ATOM 28 C TRP A 3 6.424 2.985 0.793 1.00 0.00 C ATOM 29 O TRP A 3 6.559 2.017 0.037 1.00 0.00 O ATOM 30 CB TRP A 3 4.411 4.507 0.186 1.00 0.00 C ATOM 31 CG TRP A 3 3.561 3.766 -0.862 1.00 0.00 C ATOM 32 CD1 TRP A 3 3.878 2.714 -1.753 1.00 0.00 C ATOM 33 CD2 TRP A 3 2.239 4.069 -1.124 1.00 0.00 C ATOM 34 NE1 TRP A 3 2.780 2.363 -2.564 1.00 0.00 N ATOM 35 CE2 TRP A 3 1.776 3.225 -2.159 1.00 0.00 C ATOM 36 CE3 TRP A 3 1.390 5.043 -0.555 1.00 0.00 C ATOM 37 CZ2 TRP A 3 0.450 3.360 -2.642 1.00 0.00 C ATOM 38 CZ3 TRP A 3 0.094 5.174 -1.053 1.00 0.00 C ATOM 39 CH2 TRP A 3 -0.373 4.340 -2.077 1.00 0.00 C ATOM 0 HA TRP A 3 6.203 5.155 0.994 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.022 4.215 1.161 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.197 5.569 0.062 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.845 2.237 -1.806 1.00 0.00 H new ATOM 0 HE1 TRP A 3 2.736 1.641 -3.283 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.737 5.674 0.250 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 0.083 2.719 -3.430 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.559 5.930 -0.643 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.385 4.455 -2.436 1.00 0.00 H new ATOM 50 N GLY A 4 6.664 2.909 2.106 1.00 0.00 N ATOM 51 CA GLY A 4 7.126 1.677 2.779 1.00 0.00 C ATOM 52 C GLY A 4 6.410 1.437 4.116 1.00 0.00 C ATOM 53 O GLY A 4 6.823 1.976 5.146 1.00 0.00 O ATOM 0 H GLY A 4 6.545 3.699 2.740 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.959 0.823 2.122 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.200 1.742 2.952 1.00 0.00 H new ATOM 68 N SER A 6 4.452 -1.974 6.354 1.00 0.00 N ATOM 69 CA SER A 6 4.270 -3.450 6.445 1.00 0.00 C ATOM 70 C SER A 6 2.831 -3.973 6.144 1.00 0.00 C ATOM 71 O SER A 6 1.880 -3.632 6.856 1.00 0.00 O ATOM 72 CB SER A 6 4.761 -3.927 7.833 1.00 0.00 C ATOM 73 OG SER A 6 3.975 -3.398 8.900 1.00 0.00 O ATOM 0 HA SER A 6 4.871 -3.882 5.645 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.733 -5.016 7.870 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.801 -3.630 7.969 1.00 0.00 H new ATOM 0 HG SER A 6 3.047 -3.295 8.603 1.00 0.00 H new ATOM 79 N GLY A 7 2.692 -4.799 5.087 1.00 0.00 N ATOM 80 CA GLY A 7 1.390 -5.379 4.684 1.00 0.00 C ATOM 81 C GLY A 7 0.622 -4.522 3.662 1.00 0.00 C ATOM 82 O GLY A 7 0.642 -4.809 2.462 1.00 0.00 O ATOM 0 H GLY A 7 3.470 -5.082 4.492 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.559 -6.369 4.261 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.771 -5.512 5.571 1.00 0.00 H new ATOM 86 N LYS A 8 -0.062 -3.486 4.167 1.00 0.00 N ATOM 87 CA LYS A 8 -0.861 -2.548 3.354 1.00 0.00 C ATOM 88 C LYS A 8 -0.041 -1.237 3.217 1.00 0.00 C ATOM 89 O LYS A 8 0.084 -0.448 4.162 1.00 0.00 O ATOM 90 CB LYS A 8 -2.218 -2.363 4.080 1.00 0.00 C ATOM 91 CG LYS A 8 -3.281 -1.586 3.274 1.00 0.00 C ATOM 92 CD LYS A 8 -4.545 -1.248 4.087 1.00 0.00 C ATOM 93 CE LYS A 8 -5.437 -2.460 4.424 1.00 0.00 C ATOM 94 NZ LYS A 8 -6.659 -2.038 5.140 1.00 0.00 N ATOM 0 H LYS A 8 -0.079 -3.270 5.164 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.071 -2.904 2.345 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.618 -3.346 4.330 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.043 -1.842 5.021 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.839 -0.661 2.903 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.566 -2.175 2.402 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.244 -0.766 5.017 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.137 -0.523 3.529 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.711 -2.980 3.506 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.878 -3.167 5.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.241 -2.873 5.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.395 -1.563 6.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.202 -1.381 4.543 1.00 0.00 H new ATOM 108 N LEU A 9 0.508 -1.033 2.012 1.00 0.00 N ATOM 109 CA LEU A 9 1.331 0.163 1.673 1.00 0.00 C ATOM 110 C LEU A 9 0.389 1.374 1.379 1.00 0.00 C ATOM 111 O LEU A 9 -0.046 1.585 0.243 1.00 0.00 O ATOM 112 CB LEU A 9 2.298 -0.144 0.489 1.00 0.00 C ATOM 113 CG LEU A 9 3.557 -1.016 0.777 1.00 0.00 C ATOM 114 CD1 LEU A 9 3.259 -2.511 1.010 1.00 0.00 C ATOM 115 CD2 LEU A 9 4.578 -0.892 -0.372 1.00 0.00 C ATOM 0 H LEU A 9 0.401 -1.686 1.236 1.00 0.00 H new ATOM 0 HA LEU A 9 1.962 0.427 2.522 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.721 -0.639 -0.293 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.638 0.808 0.081 1.00 0.00 H new ATOM 0 HG LEU A 9 3.963 -0.622 1.709 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.191 -3.042 1.203 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.595 -2.620 1.867 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.780 -2.929 0.125 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.450 -1.508 -0.152 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.121 -1.229 -1.303 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.886 0.149 -0.475 1.00 0.00 H new ATOM 127 N ILE A 10 0.068 2.149 2.435 1.00 0.00 N ATOM 128 CA ILE A 10 -0.838 3.329 2.344 1.00 0.00 C ATOM 129 C ILE A 10 -0.379 4.446 3.336 1.00 0.00 C ATOM 130 O ILE A 10 -1.043 4.726 4.338 1.00 0.00 O ATOM 131 CB ILE A 10 -2.348 2.874 2.444 1.00 0.00 C ATOM 132 CG1 ILE A 10 -3.388 3.983 2.114 1.00 0.00 C ATOM 133 CG2 ILE A 10 -2.747 2.198 3.783 1.00 0.00 C ATOM 134 CD1 ILE A 10 -3.293 4.561 0.696 1.00 0.00 C ATOM 0 H ILE A 10 0.425 1.981 3.376 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.768 3.800 1.364 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.388 2.119 1.659 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.389 3.576 2.258 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.269 4.796 2.830 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.801 1.923 3.752 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.143 1.303 3.933 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.577 2.892 4.606 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.058 5.326 0.563 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.308 5.004 0.549 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.445 3.765 -0.032 1.00 0.00 H new ATOM 146 N GLU A 11 0.767 5.096 3.045 1.00 0.00 N ATOM 147 CA GLU A 11 1.318 6.199 3.897 1.00 0.00 C ATOM 148 C GLU A 11 1.969 7.390 3.105 1.00 0.00 C ATOM 149 O GLU A 11 2.939 7.993 3.573 1.00 0.00 O ATOM 150 CB GLU A 11 2.215 5.617 5.032 1.00 0.00 C ATOM 151 CG GLU A 11 3.504 4.858 4.625 1.00 0.00 C ATOM 152 CD GLU A 11 3.355 3.340 4.391 1.00 0.00 C ATOM 153 OE1 GLU A 11 3.480 2.889 3.249 1.00 0.00 O ATOM 0 H GLU A 11 1.338 4.884 2.227 1.00 0.00 H new ATOM 0 HA GLU A 11 0.463 6.682 4.371 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.505 6.441 5.684 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.603 4.940 5.627 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.893 5.309 3.712 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.253 5.013 5.402 1.00 0.00 H new ATOM 160 N THR A 12 1.414 7.762 1.933 1.00 0.00 N ATOM 161 CA THR A 12 1.915 8.879 1.080 1.00 0.00 C ATOM 162 C THR A 12 0.681 9.304 0.204 1.00 0.00 C ATOM 163 O THR A 12 0.625 8.957 -0.982 1.00 0.00 O ATOM 164 CB THR A 12 3.176 8.481 0.235 1.00 0.00 C ATOM 165 OG1 THR A 12 4.217 7.978 1.065 1.00 0.00 O ATOM 166 CG2 THR A 12 3.789 9.648 -0.559 1.00 0.00 C ATOM 0 H THR A 12 0.596 7.295 1.541 1.00 0.00 H new ATOM 0 HA THR A 12 2.277 9.715 1.679 1.00 0.00 H new ATOM 0 HB THR A 12 2.803 7.727 -0.458 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.956 8.064 2.006 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.656 9.293 -1.117 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.048 10.045 -1.253 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.098 10.434 0.130 1.00 0.00 H new