USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 107 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 7 TYR OH : rot 30:sc= -0.656 USER MOD ----------------------------------------------------------------- ATOM 41 N ARG A 4 0.714 -4.126 -4.197 1.00 0.00 N ATOM 42 CA ARG A 4 0.035 -3.625 -3.014 1.00 0.00 C ATOM 43 C ARG A 4 0.050 -2.102 -3.015 1.00 0.00 C ATOM 44 O ARG A 4 1.086 -1.481 -3.252 1.00 0.00 O ATOM 45 CB ARG A 4 0.684 -4.171 -1.734 1.00 0.00 C ATOM 46 CG ARG A 4 2.171 -3.875 -1.617 1.00 0.00 C ATOM 47 CD ARG A 4 2.756 -4.438 -0.332 1.00 0.00 C ATOM 48 NE ARG A 4 2.696 -5.899 -0.285 1.00 0.00 N ATOM 49 CZ ARG A 4 3.343 -6.643 0.615 1.00 0.00 C ATOM 50 NH1 ARG A 4 4.116 -6.071 1.529 1.00 0.00 N ATOM 51 NH2 ARG A 4 3.223 -7.964 0.596 1.00 0.00 N ATOM 0 HA ARG A 4 -0.999 -3.969 -3.036 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.171 -3.748 -0.870 1.00 0.00 H new ATOM 0 HB3 ARG A 4 0.535 -5.250 -1.696 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.695 -4.300 -2.473 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.331 -2.797 -1.648 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.793 -4.116 -0.237 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.215 -4.027 0.521 1.00 0.00 H new ATOM 0 HE ARG A 4 2.126 -6.378 -0.982 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.219 -5.056 1.547 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.607 -6.646 2.214 1.00 0.00 H new ATOM 0 HH21 ARG A 4 2.636 -8.413 -0.107 1.00 0.00 H new ATOM 0 HH22 ARG A 4 3.718 -8.531 1.284 1.00 0.00 H new ATOM 65 N LEU A 5 -1.102 -1.505 -2.770 1.00 0.00 N ATOM 66 CA LEU A 5 -1.231 -0.057 -2.786 1.00 0.00 C ATOM 67 C LEU A 5 -1.628 0.449 -1.411 1.00 0.00 C ATOM 68 O LEU A 5 -2.679 0.075 -0.885 1.00 0.00 O ATOM 69 CB LEU A 5 -2.272 0.376 -3.821 1.00 0.00 C ATOM 70 CG LEU A 5 -1.949 0.001 -5.268 1.00 0.00 C ATOM 71 CD1 LEU A 5 -3.092 0.398 -6.185 1.00 0.00 C ATOM 72 CD2 LEU A 5 -0.654 0.662 -5.717 1.00 0.00 C ATOM 0 H LEU A 5 -1.967 -2.002 -2.556 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.267 0.372 -3.058 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.232 -0.066 -3.554 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.392 1.458 -3.761 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.819 -1.080 -5.322 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.847 0.125 -7.211 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.001 -0.120 -5.879 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.250 1.475 -6.124 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.442 0.383 -6.749 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.755 1.745 -5.648 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.164 0.332 -5.076 1.00 0.00 H new ATOM 84 N CYS A 6 -0.794 1.294 -0.832 1.00 0.00 N ATOM 85 CA CYS A 6 -1.049 1.812 0.500 1.00 0.00 C ATOM 86 C CYS A 6 -1.346 3.304 0.425 1.00 0.00 C ATOM 87 O CYS A 6 -0.520 4.091 -0.042 1.00 0.00 O ATOM 88 CB CYS A 6 0.155 1.567 1.418 1.00 0.00 C ATOM 89 SG CYS A 6 0.851 -0.127 1.370 1.00 0.00 S ATOM 0 H CYS A 6 0.065 1.636 -1.263 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.912 1.290 0.915 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.942 2.272 1.152 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.140 1.791 2.443 1.00 0.00 H new ATOM 94 N TYR A 7 -2.533 3.686 0.870 1.00 0.00 N ATOM 95 CA TYR A 7 -2.960 5.074 0.819 1.00 0.00 C ATOM 96 C TYR A 7 -3.124 5.636 2.224 1.00 0.00 C ATOM 97 O TYR A 7 -3.927 5.138 3.015 1.00 0.00 O ATOM 98 CB TYR A 7 -4.281 5.208 0.055 1.00 0.00 C ATOM 99 CG TYR A 7 -4.213 4.742 -1.381 1.00 0.00 C ATOM 100 CD1 TYR A 7 -3.608 5.522 -2.357 1.00 0.00 C ATOM 101 CD2 TYR A 7 -4.766 3.526 -1.763 1.00 0.00 C ATOM 102 CE1 TYR A 7 -3.554 5.105 -3.672 1.00 0.00 C ATOM 103 CE2 TYR A 7 -4.713 3.100 -3.076 1.00 0.00 C ATOM 104 CZ TYR A 7 -4.108 3.893 -4.026 1.00 0.00 C ATOM 105 OH TYR A 7 -4.059 3.476 -5.337 1.00 0.00 O ATOM 0 H TYR A 7 -3.221 3.049 1.273 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.190 5.641 0.296 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.049 4.636 0.575 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -4.594 6.252 0.073 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.172 6.471 -2.083 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -5.245 2.904 -1.021 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.081 5.725 -4.419 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -5.144 2.150 -3.356 1.00 0.00 H new ATOM 0 HH TYR A 7 -3.257 3.841 -5.767 1.00 0.00 H new ATOM 115 N CYS A 8 -2.368 6.675 2.527 1.00 0.00 N ATOM 116 CA CYS A 8 -2.446 7.312 3.827 1.00 0.00 C ATOM 117 C CYS A 8 -3.140 8.660 3.690 1.00 0.00 C ATOM 118 O CYS A 8 -2.712 9.510 2.908 1.00 0.00 O ATOM 119 CB CYS A 8 -1.048 7.503 4.423 1.00 0.00 C ATOM 120 SG CYS A 8 -0.005 6.002 4.448 1.00 0.00 S ATOM 0 H CYS A 8 -1.692 7.096 1.889 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.019 6.672 4.498 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.531 8.277 3.856 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.152 7.872 5.444 1.00 0.00 H new ATOM 125 N ARG A 9 -4.218 8.849 4.432 1.00 0.00 N ATOM 126 CA ARG A 9 -5.000 10.067 4.330 1.00 0.00 C ATOM 127 C ARG A 9 -5.154 10.718 5.699 1.00 0.00 C ATOM 128 O ARG A 9 -6.127 10.471 6.411 1.00 0.00 O ATOM 129 CB ARG A 9 -6.377 9.761 3.735 1.00 0.00 C ATOM 130 CG ARG A 9 -7.105 10.989 3.212 1.00 0.00 C ATOM 131 CD ARG A 9 -6.368 11.604 2.033 1.00 0.00 C ATOM 132 NE ARG A 9 -6.167 10.635 0.957 1.00 0.00 N ATOM 133 CZ ARG A 9 -5.052 10.543 0.231 1.00 0.00 C ATOM 134 NH1 ARG A 9 -4.042 11.382 0.440 1.00 0.00 N ATOM 135 NH2 ARG A 9 -4.952 9.614 -0.710 1.00 0.00 N ATOM 0 H ARG A 9 -4.571 8.174 5.111 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.477 10.761 3.672 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.260 9.045 2.921 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.993 9.281 4.496 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -8.116 10.715 2.910 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.200 11.726 4.009 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.933 12.456 1.655 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.402 11.984 2.366 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.928 9.988 0.748 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.117 12.101 1.159 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.192 11.306 -0.119 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.727 8.972 -0.877 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.100 9.542 -1.267 1.00 0.00 H new ATOM 149 N GLY A 10 -4.183 11.533 6.069 1.00 0.00 N ATOM 150 CA GLY A 10 -4.239 12.216 7.343 1.00 0.00 C ATOM 151 C GLY A 10 -3.728 11.353 8.475 1.00 0.00 C ATOM 152 O GLY A 10 -2.537 11.053 8.544 1.00 0.00 O ATOM 0 H GLY A 10 -3.354 11.735 5.510 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.648 13.130 7.290 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.267 12.513 7.550 1.00 0.00 H new ATOM 156 N TRP A 11 -4.625 10.934 9.357 1.00 0.00 N ATOM 157 CA TRP A 11 -4.240 10.107 10.494 1.00 0.00 C ATOM 158 C TRP A 11 -4.762 8.686 10.331 1.00 0.00 C ATOM 159 O TRP A 11 -4.874 7.936 11.301 1.00 0.00 O ATOM 160 CB TRP A 11 -4.750 10.718 11.798 1.00 0.00 C ATOM 161 CG TRP A 11 -4.134 12.047 12.102 1.00 0.00 C ATOM 162 CD1 TRP A 11 -4.705 13.275 11.934 1.00 0.00 C ATOM 163 CD2 TRP A 11 -2.818 12.283 12.614 1.00 0.00 C ATOM 164 NE1 TRP A 11 -3.826 14.259 12.308 1.00 0.00 N ATOM 165 CE2 TRP A 11 -2.662 13.677 12.731 1.00 0.00 C ATOM 166 CE3 TRP A 11 -1.757 11.452 12.988 1.00 0.00 C ATOM 167 CZ2 TRP A 11 -1.488 14.257 13.204 1.00 0.00 C ATOM 168 CZ3 TRP A 11 -0.592 12.029 13.457 1.00 0.00 C ATOM 169 CH2 TRP A 11 -0.467 13.420 13.562 1.00 0.00 C ATOM 0 H TRP A 11 -5.620 11.152 9.308 1.00 0.00 H new ATOM 0 HA TRP A 11 -3.151 10.068 10.533 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -5.833 10.830 11.741 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.544 10.032 12.619 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -5.704 13.447 11.561 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.010 15.262 12.276 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -1.847 10.378 12.912 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.387 15.329 13.285 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.235 11.398 13.747 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.456 13.841 13.934 1.00 0.00 H new ATOM 180 N ILE A 12 -5.084 8.328 9.099 1.00 0.00 N ATOM 181 CA ILE A 12 -5.533 6.983 8.779 1.00 0.00 C ATOM 182 C ILE A 12 -4.897 6.520 7.473 1.00 0.00 C ATOM 183 O ILE A 12 -4.930 7.233 6.471 1.00 0.00 O ATOM 184 CB ILE A 12 -7.078 6.902 8.679 1.00 0.00 C ATOM 185 CG1 ILE A 12 -7.518 5.524 8.171 1.00 0.00 C ATOM 186 CG2 ILE A 12 -7.622 8.002 7.780 1.00 0.00 C ATOM 187 CD1 ILE A 12 -9.021 5.348 8.100 1.00 0.00 C ATOM 0 H ILE A 12 -5.042 8.957 8.297 1.00 0.00 H new ATOM 0 HA ILE A 12 -5.220 6.325 9.589 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.488 7.046 9.679 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -7.096 5.361 7.179 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -7.103 4.757 8.824 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.708 7.924 7.726 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.348 8.975 8.189 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.200 7.897 6.780 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -9.253 4.349 7.732 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -9.450 5.478 9.094 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -9.443 6.091 7.423 1.00 0.00 H new ATOM 199 N CYS A 13 -4.295 5.346 7.492 1.00 0.00 N ATOM 200 CA CYS A 13 -3.661 4.812 6.302 1.00 0.00 C ATOM 201 C CYS A 13 -4.025 3.348 6.109 1.00 0.00 C ATOM 202 O CYS A 13 -3.860 2.527 7.012 1.00 0.00 O ATOM 203 CB CYS A 13 -2.142 4.976 6.375 1.00 0.00 C ATOM 204 SG CYS A 13 -1.276 4.467 4.855 1.00 0.00 S ATOM 0 H CYS A 13 -4.232 4.746 8.315 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.027 5.376 5.444 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.908 6.020 6.584 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.762 4.391 7.212 1.00 0.00 H new ATOM 209 N PHE A 14 -4.522 3.034 4.926 1.00 0.00 N ATOM 210 CA PHE A 14 -4.948 1.685 4.599 1.00 0.00 C ATOM 211 C PHE A 14 -4.196 1.196 3.369 1.00 0.00 C ATOM 212 O PHE A 14 -3.783 1.996 2.533 1.00 0.00 O ATOM 213 CB PHE A 14 -6.461 1.644 4.351 1.00 0.00 C ATOM 214 CG PHE A 14 -6.903 2.495 3.196 1.00 0.00 C ATOM 215 CD1 PHE A 14 -7.024 1.953 1.929 1.00 0.00 C ATOM 216 CD2 PHE A 14 -7.189 3.839 3.378 1.00 0.00 C ATOM 217 CE1 PHE A 14 -7.422 2.732 0.864 1.00 0.00 C ATOM 218 CE2 PHE A 14 -7.589 4.624 2.317 1.00 0.00 C ATOM 219 CZ PHE A 14 -7.706 4.071 1.057 1.00 0.00 C ATOM 0 H PHE A 14 -4.641 3.705 4.167 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.723 1.029 5.440 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -6.763 0.613 4.168 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -6.978 1.973 5.253 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.804 0.907 1.773 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.098 4.276 4.361 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -7.512 2.297 -0.120 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.810 5.670 2.471 1.00 0.00 H new ATOM 0 HZ PHE A 14 -8.019 4.683 0.224 1.00 0.00 H new ATOM 229 N CYS A 15 -4.009 -0.103 3.262 1.00 0.00 N ATOM 230 CA CYS A 15 -3.269 -0.660 2.147 1.00 0.00 C ATOM 231 C CYS A 15 -3.948 -1.925 1.640 1.00 0.00 C ATOM 232 O CYS A 15 -4.333 -2.789 2.428 1.00 0.00 O ATOM 233 CB CYS A 15 -1.826 -0.952 2.564 1.00 0.00 C ATOM 234 SG CYS A 15 -0.731 -1.388 1.177 1.00 0.00 S ATOM 0 H CYS A 15 -4.357 -0.791 3.930 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.254 0.069 1.337 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.421 -0.077 3.073 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.825 -1.769 3.286 1.00 0.00 H new ATOM 239 N VAL A 16 -4.104 -2.023 0.326 1.00 0.00 N ATOM 240 CA VAL A 16 -4.798 -3.150 -0.279 1.00 0.00 C ATOM 241 C VAL A 16 -3.889 -3.913 -1.241 1.00 0.00 C ATOM 242 O VAL A 16 -3.123 -3.315 -2.004 1.00 0.00 O ATOM 243 CB VAL A 16 -6.077 -2.699 -1.023 1.00 0.00 C ATOM 244 CG1 VAL A 16 -7.085 -2.119 -0.044 1.00 0.00 C ATOM 245 CG2 VAL A 16 -5.751 -1.684 -2.112 1.00 0.00 C ATOM 0 H VAL A 16 -3.758 -1.334 -0.341 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.085 -3.814 0.536 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.515 -3.576 -1.499 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.979 -1.807 -0.584 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -7.353 -2.876 0.694 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -6.647 -1.258 0.462 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.669 -1.385 -2.618 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.282 -0.808 -1.664 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.068 -2.132 -2.834 1.00 0.00 H new ATOM 255 N GLY A 17 -3.971 -5.232 -1.188 1.00 0.00 N ATOM 256 CA GLY A 17 -3.185 -6.070 -2.066 1.00 0.00 C ATOM 257 C GLY A 17 -4.059 -6.890 -2.989 1.00 0.00 C ATOM 258 O GLY A 17 -5.184 -7.244 -2.634 1.00 0.00 O ATOM 0 H GLY A 17 -4.576 -5.742 -0.544 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.514 -5.448 -2.658 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.560 -6.735 -1.470 1.00 0.00 H new