USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 91 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 HIS :FLIP no HE2:sc= -0.118 F(o=-0.83,f=-0.12) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N LEU A 3 -2.677 -10.193 -6.072 1.00 0.00 N ATOM 27 CA LEU A 3 -1.850 -8.971 -6.193 1.00 0.00 C ATOM 28 C LEU A 3 -2.651 -7.661 -6.049 1.00 0.00 C ATOM 29 O LEU A 3 -2.204 -6.724 -5.396 1.00 0.00 O ATOM 30 CB LEU A 3 -1.025 -8.943 -7.486 1.00 0.00 C ATOM 31 CG LEU A 3 -1.859 -8.725 -8.753 1.00 0.00 C ATOM 32 CD1 LEU A 3 -1.106 -7.794 -9.703 1.00 0.00 C ATOM 33 CD2 LEU A 3 -2.174 -10.054 -9.441 1.00 0.00 C ATOM 0 HA LEU A 3 -1.165 -9.025 -5.347 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.280 -8.150 -7.413 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.481 -9.883 -7.578 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.807 -8.266 -8.474 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.698 -7.638 -10.605 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.933 -6.836 -9.212 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.149 -8.243 -9.970 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.767 -9.868 -10.337 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.244 -10.550 -9.718 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.737 -10.692 -8.760 1.00 0.00 H new ATOM 45 N ALA A 4 -3.884 -7.657 -6.556 1.00 0.00 N ATOM 46 CA ALA A 4 -4.841 -6.549 -6.339 1.00 0.00 C ATOM 47 C ALA A 4 -5.029 -6.182 -4.850 1.00 0.00 C ATOM 48 O ALA A 4 -5.140 -5.009 -4.513 1.00 0.00 O ATOM 49 CB ALA A 4 -6.183 -6.910 -6.979 1.00 0.00 C ATOM 0 H ALA A 4 -4.256 -8.415 -7.128 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.422 -5.661 -6.813 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.892 -6.097 -6.822 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.045 -7.069 -8.048 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.570 -7.821 -6.523 1.00 0.00 H new ATOM 55 N SER A 5 -4.813 -7.177 -3.988 1.00 0.00 N ATOM 56 CA SER A 5 -4.849 -7.044 -2.518 1.00 0.00 C ATOM 57 C SER A 5 -3.461 -6.780 -1.906 1.00 0.00 C ATOM 58 O SER A 5 -3.353 -6.112 -0.878 1.00 0.00 O ATOM 59 CB SER A 5 -5.437 -8.311 -1.893 1.00 0.00 C ATOM 60 OG SER A 5 -6.507 -7.938 -1.026 1.00 0.00 O ATOM 0 H SER A 5 -4.602 -8.127 -4.295 1.00 0.00 H new ATOM 0 HA SER A 5 -5.476 -6.180 -2.298 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.798 -8.984 -2.671 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.670 -8.849 -1.337 1.00 0.00 H new ATOM 0 HG SER A 5 -6.894 -8.741 -0.620 1.00 0.00 H new ATOM 66 N THR A 6 -2.396 -7.207 -2.593 1.00 0.00 N ATOM 67 CA THR A 6 -0.992 -6.919 -2.202 1.00 0.00 C ATOM 68 C THR A 6 -0.713 -5.402 -2.161 1.00 0.00 C ATOM 69 O THR A 6 0.009 -4.908 -1.293 1.00 0.00 O ATOM 70 CB THR A 6 0.029 -7.698 -3.069 1.00 0.00 C ATOM 71 OG1 THR A 6 1.146 -8.013 -2.244 1.00 0.00 O ATOM 72 CG2 THR A 6 0.573 -6.998 -4.325 1.00 0.00 C ATOM 0 H THR A 6 -2.473 -7.766 -3.443 1.00 0.00 H new ATOM 0 HA THR A 6 -0.857 -7.285 -1.184 1.00 0.00 H new ATOM 0 HB THR A 6 -0.529 -8.556 -3.444 1.00 0.00 H new ATOM 0 HG1 THR A 6 1.810 -8.509 -2.767 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.276 -7.658 -4.834 1.00 0.00 H new ATOM 0 HG22 THR A 6 -0.253 -6.761 -4.996 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.082 -6.078 -4.037 1.00 0.00 H new ATOM 80 N LEU A 7 -1.439 -4.672 -3.012 1.00 0.00 N ATOM 81 CA LEU A 7 -1.399 -3.199 -3.037 1.00 0.00 C ATOM 82 C LEU A 7 -2.351 -2.561 -2.011 1.00 0.00 C ATOM 83 O LEU A 7 -2.295 -1.358 -1.815 1.00 0.00 O ATOM 84 CB LEU A 7 -1.623 -2.665 -4.467 1.00 0.00 C ATOM 85 CG LEU A 7 -3.074 -2.518 -4.954 1.00 0.00 C ATOM 86 CD1 LEU A 7 -3.637 -1.125 -4.652 1.00 0.00 C ATOM 87 CD2 LEU A 7 -3.152 -2.783 -6.456 1.00 0.00 C ATOM 0 H LEU A 7 -2.070 -5.079 -3.702 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.398 -2.897 -2.730 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.144 -1.689 -4.540 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.102 -3.328 -5.158 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.676 -3.251 -4.416 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -4.664 -1.062 -5.012 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.618 -0.950 -3.576 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.030 -0.371 -5.153 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.184 -2.676 -6.791 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.523 -2.067 -6.985 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.805 -3.795 -6.665 1.00 0.00 H new ATOM 99 N THR A 8 -3.132 -3.364 -1.297 1.00 0.00 N ATOM 100 CA THR A 8 -4.102 -2.897 -0.277 1.00 0.00 C ATOM 101 C THR A 8 -3.492 -2.978 1.137 1.00 0.00 C ATOM 102 O THR A 8 -3.973 -2.342 2.073 1.00 0.00 O ATOM 103 CB THR A 8 -5.398 -3.719 -0.422 1.00 0.00 C ATOM 104 OG1 THR A 8 -5.841 -3.611 -1.779 1.00 0.00 O ATOM 105 CG2 THR A 8 -6.535 -3.278 0.508 1.00 0.00 C ATOM 0 H THR A 8 -3.119 -4.378 -1.402 1.00 0.00 H new ATOM 0 HA THR A 8 -4.346 -1.846 -0.435 1.00 0.00 H new ATOM 0 HB THR A 8 -5.158 -4.744 -0.139 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.665 -4.128 -1.896 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.408 -3.909 0.340 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.214 -3.372 1.545 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.793 -2.239 0.301 1.00 0.00 H new ATOM 113 N ARG A 9 -2.377 -3.701 1.248 1.00 0.00 N ATOM 114 CA ARG A 9 -1.613 -3.829 2.500 1.00 0.00 C ATOM 115 C ARG A 9 -0.356 -2.946 2.458 1.00 0.00 C ATOM 116 O ARG A 9 -0.266 -2.023 3.253 1.00 0.00 O ATOM 117 CB ARG A 9 -1.288 -5.304 2.764 1.00 0.00 C ATOM 118 CG ARG A 9 -0.906 -5.596 4.222 1.00 0.00 C ATOM 119 CD ARG A 9 0.528 -5.185 4.566 1.00 0.00 C ATOM 120 NE ARG A 9 0.797 -5.483 5.982 1.00 0.00 N ATOM 121 CZ ARG A 9 1.957 -5.899 6.496 1.00 0.00 C ATOM 122 NH1 ARG A 9 3.043 -6.061 5.752 1.00 0.00 N ATOM 123 NH2 ARG A 9 2.048 -6.137 7.795 1.00 0.00 N ATOM 0 H ARG A 9 -1.972 -4.220 0.469 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.217 -3.474 3.335 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.152 -5.912 2.494 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.468 -5.609 2.114 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.596 -5.071 4.883 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.028 -6.662 4.416 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.234 -5.720 3.930 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.669 -4.121 4.374 1.00 0.00 H new ATOM 0 HE ARG A 9 0.022 -5.360 6.634 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.009 -5.866 4.751 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.912 -6.381 6.180 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.235 -6.002 8.396 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.931 -6.455 8.195 1.00 0.00 H new ATOM 137 N TRP A 10 0.514 -3.088 1.458 1.00 0.00 N ATOM 138 CA TRP A 10 1.694 -2.202 1.330 1.00 0.00 C ATOM 139 C TRP A 10 1.322 -0.704 1.221 1.00 0.00 C ATOM 140 O TRP A 10 1.997 0.161 1.784 1.00 0.00 O ATOM 141 CB TRP A 10 2.591 -2.726 0.195 1.00 0.00 C ATOM 142 CG TRP A 10 3.056 -1.668 -0.797 1.00 0.00 C ATOM 143 CD1 TRP A 10 2.509 -1.451 -1.998 1.00 0.00 C ATOM 144 CD2 TRP A 10 4.037 -0.703 -0.599 1.00 0.00 C ATOM 145 NE1 TRP A 10 3.110 -0.392 -2.566 1.00 0.00 N ATOM 146 CE2 TRP A 10 4.033 0.083 -1.740 1.00 0.00 C ATOM 147 CE3 TRP A 10 4.886 -0.425 0.455 1.00 0.00 C ATOM 148 CZ2 TRP A 10 4.904 1.164 -1.835 1.00 0.00 C ATOM 149 CZ3 TRP A 10 5.739 0.674 0.374 1.00 0.00 C ATOM 150 CH2 TRP A 10 5.743 1.465 -0.773 1.00 0.00 C ATOM 0 H TRP A 10 0.435 -3.796 0.728 1.00 0.00 H new ATOM 0 HA TRP A 10 2.274 -2.240 2.252 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.468 -3.201 0.635 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.049 -3.499 -0.349 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.713 -2.033 -2.440 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.891 -0.013 -3.487 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.889 -1.053 1.333 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 4.926 1.766 -2.732 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.395 0.912 1.198 1.00 0.00 H new ATOM 0 HH2 TRP A 10 6.403 2.317 -0.835 1.00 0.00 H new ATOM 161 N ALA A 11 0.138 -0.450 0.660 1.00 0.00 N ATOM 162 CA ALA A 11 -0.442 0.908 0.614 1.00 0.00 C ATOM 163 C ALA A 11 -0.984 1.403 1.966 1.00 0.00 C ATOM 164 O ALA A 11 -1.549 2.486 2.023 1.00 0.00 O ATOM 165 CB ALA A 11 -1.552 1.019 -0.429 1.00 0.00 C ATOM 0 H ALA A 11 -0.446 -1.166 0.227 1.00 0.00 H new ATOM 0 HA ALA A 11 0.396 1.548 0.337 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.951 2.033 -0.429 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.149 0.787 -1.415 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.349 0.316 -0.188 1.00 0.00 H new ATOM 171 N HIS A 12 -0.744 0.656 3.041 1.00 0.00 N ATOM 172 CA HIS A 12 -1.037 1.094 4.424 1.00 0.00 C ATOM 173 C HIS A 12 0.202 1.730 5.088 1.00 0.00 C ATOM 174 O HIS A 12 0.096 2.384 6.121 1.00 0.00 O ATOM 175 CB HIS A 12 -1.620 -0.073 5.246 1.00 0.00 C ATOM 176 CG HIS A 12 -0.684 -0.867 6.175 1.00 0.00 C ATOM 177 ND1 HIS A 12 0.526 -1.369 5.934 1.00 0.00 N flip ATOM 178 CD2 HIS A 12 -0.961 -1.123 7.452 1.00 0.00 C flip ATOM 179 CE1 HIS A 12 1.003 -1.909 7.048 1.00 0.00 C flip ATOM 180 NE2 HIS A 12 0.078 -1.755 7.988 1.00 0.00 N flip ATOM 0 H HIS A 12 -0.338 -0.278 2.988 1.00 0.00 H new ATOM 0 HA HIS A 12 -1.796 1.875 4.389 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -2.430 0.326 5.857 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.066 -0.779 4.546 1.00 0.00 H new ATOM 0 HD1 HIS A 12 1.009 -1.342 5.036 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.875 -0.861 7.965 1.00 0.00 H new ATOM 0 HE1 HIS A 12 1.965 -2.385 7.168 1.00 0.00 H new ATOM 189 N TYR A 13 1.366 1.420 4.517 1.00 0.00 N ATOM 190 CA TYR A 13 2.683 1.907 4.960 1.00 0.00 C ATOM 191 C TYR A 13 2.986 3.266 4.313 1.00 0.00 C ATOM 192 O TYR A 13 2.932 4.307 4.963 1.00 0.00 O ATOM 193 CB TYR A 13 3.731 0.864 4.561 1.00 0.00 C ATOM 194 CG TYR A 13 4.544 0.429 5.765 1.00 0.00 C ATOM 195 CD1 TYR A 13 5.648 1.176 6.174 1.00 0.00 C ATOM 196 CD2 TYR A 13 4.228 -0.762 6.416 1.00 0.00 C ATOM 197 CE1 TYR A 13 6.430 0.724 7.226 1.00 0.00 C ATOM 198 CE2 TYR A 13 5.012 -1.208 7.467 1.00 0.00 C ATOM 199 CZ TYR A 13 6.103 -0.456 7.872 1.00 0.00 C ATOM 200 OH TYR A 13 6.845 -0.863 8.941 1.00 0.00 O ATOM 0 H TYR A 13 1.426 0.803 3.707 1.00 0.00 H new ATOM 0 HA TYR A 13 2.697 2.046 6.041 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.239 -0.001 4.117 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.393 1.279 3.801 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.893 2.102 5.674 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.371 -1.338 6.101 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.293 1.292 7.541 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.775 -2.135 7.967 1.00 0.00 H new ATOM 0 HH TYR A 13 6.488 -1.709 9.284 1.00 0.00 H new