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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N ARG A 4 0.042 -4.439 -3.925 1.00 0.00 N ATOM 42 CA ARG A 4 -0.967 -3.657 -3.230 1.00 0.00 C ATOM 43 C ARG A 4 -0.582 -2.186 -3.234 1.00 0.00 C ATOM 44 O ARG A 4 0.601 -1.844 -3.261 1.00 0.00 O ATOM 45 CB ARG A 4 -1.151 -4.154 -1.791 1.00 0.00 C ATOM 46 CG ARG A 4 0.128 -4.165 -0.969 1.00 0.00 C ATOM 47 CD ARG A 4 -0.129 -4.620 0.458 1.00 0.00 C ATOM 48 NE ARG A 4 -0.779 -5.930 0.503 1.00 0.00 N ATOM 49 CZ ARG A 4 -1.204 -6.514 1.621 1.00 0.00 C ATOM 50 NH1 ARG A 4 -1.017 -5.928 2.796 1.00 0.00 N ATOM 51 NH2 ARG A 4 -1.812 -7.691 1.565 1.00 0.00 N ATOM 0 HA ARG A 4 -1.915 -3.778 -3.754 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -1.886 -3.523 -1.291 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.562 -5.163 -1.816 1.00 0.00 H new ATOM 0 HG2 ARG A 4 0.857 -4.827 -1.437 1.00 0.00 H new ATOM 0 HG3 ARG A 4 0.564 -3.166 -0.960 1.00 0.00 H new ATOM 0 HD2 ARG A 4 0.815 -4.664 1.001 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -0.755 -3.886 0.966 1.00 0.00 H new ATOM 0 HE ARG A 4 -0.915 -6.427 -0.377 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -0.545 -5.025 2.846 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -1.345 -6.380 3.649 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.954 -8.149 0.665 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -2.137 -8.138 2.422 1.00 0.00 H new ATOM 65 N LEU A 5 -1.584 -1.326 -3.207 1.00 0.00 N ATOM 66 CA LEU A 5 -1.364 0.110 -3.234 1.00 0.00 C ATOM 67 C LEU A 5 -1.781 0.710 -1.901 1.00 0.00 C ATOM 68 O LEU A 5 -2.828 0.362 -1.357 1.00 0.00 O ATOM 69 CB LEU A 5 -2.163 0.752 -4.372 1.00 0.00 C ATOM 70 CG LEU A 5 -1.910 0.163 -5.763 1.00 0.00 C ATOM 71 CD1 LEU A 5 -2.793 0.839 -6.798 1.00 0.00 C ATOM 72 CD2 LEU A 5 -0.444 0.295 -6.149 1.00 0.00 C ATOM 0 H LEU A 5 -2.566 -1.599 -3.166 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.305 0.305 -3.404 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.225 0.661 -4.145 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.933 1.817 -4.399 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.161 -0.897 -5.732 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.599 0.407 -7.780 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.840 0.689 -6.536 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.574 1.907 -6.822 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.289 -0.130 -7.141 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.164 1.348 -6.158 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.172 -0.238 -5.425 1.00 0.00 H new ATOM 84 N CYS A 6 -0.967 1.608 -1.381 1.00 0.00 N ATOM 85 CA CYS A 6 -1.194 2.157 -0.056 1.00 0.00 C ATOM 86 C CYS A 6 -1.550 3.630 -0.130 1.00 0.00 C ATOM 87 O CYS A 6 -0.942 4.391 -0.883 1.00 0.00 O ATOM 88 CB CYS A 6 0.044 1.964 0.815 1.00 0.00 C ATOM 89 SG CYS A 6 0.468 0.218 1.118 1.00 0.00 S ATOM 0 H CYS A 6 -0.141 1.974 -1.855 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.033 1.623 0.391 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.892 2.456 0.339 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.116 2.460 1.772 1.00 0.00 H new ATOM 94 N TYR A 7 -2.552 4.020 0.642 1.00 0.00 N ATOM 95 CA TYR A 7 -2.987 5.403 0.699 1.00 0.00 C ATOM 96 C TYR A 7 -3.079 5.850 2.148 1.00 0.00 C ATOM 97 O TYR A 7 -3.699 5.174 2.971 1.00 0.00 O ATOM 98 CB TYR A 7 -4.351 5.569 0.022 1.00 0.00 C ATOM 99 CG TYR A 7 -4.406 5.027 -1.388 1.00 0.00 C ATOM 100 CD1 TYR A 7 -4.932 3.768 -1.644 1.00 0.00 C ATOM 101 CD2 TYR A 7 -3.931 5.772 -2.461 1.00 0.00 C ATOM 102 CE1 TYR A 7 -4.984 3.265 -2.928 1.00 0.00 C ATOM 103 CE2 TYR A 7 -3.981 5.275 -3.749 1.00 0.00 C ATOM 104 CZ TYR A 7 -4.508 4.022 -3.977 1.00 0.00 C ATOM 105 OH TYR A 7 -4.564 3.522 -5.258 1.00 0.00 O ATOM 0 H TYR A 7 -3.083 3.389 1.243 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.259 6.019 0.171 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.108 5.066 0.624 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -4.610 6.628 0.004 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -5.307 3.172 -0.825 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -3.517 6.754 -2.285 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -5.396 2.283 -3.110 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -3.609 5.865 -4.573 1.00 0.00 H new ATOM 0 HH TYR A 7 -4.190 4.179 -5.882 1.00 0.00 H new ATOM 115 N CYS A 8 -2.470 6.980 2.463 1.00 0.00 N ATOM 116 CA CYS A 8 -2.513 7.503 3.816 1.00 0.00 C ATOM 117 C CYS A 8 -3.429 8.717 3.858 1.00 0.00 C ATOM 118 O CYS A 8 -3.177 9.719 3.191 1.00 0.00 O ATOM 119 CB CYS A 8 -1.109 7.884 4.299 1.00 0.00 C ATOM 120 SG CYS A 8 0.126 6.535 4.243 1.00 0.00 S ATOM 0 H CYS A 8 -1.942 7.551 1.803 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.900 6.730 4.480 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.746 8.713 3.692 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.181 8.247 5.324 1.00 0.00 H new ATOM 125 N ARG A 9 -4.491 8.619 4.642 1.00 0.00 N ATOM 126 CA ARG A 9 -5.521 9.643 4.659 1.00 0.00 C ATOM 127 C ARG A 9 -5.712 10.193 6.068 1.00 0.00 C ATOM 128 O ARG A 9 -6.509 9.669 6.853 1.00 0.00 O ATOM 129 CB ARG A 9 -6.833 9.056 4.130 1.00 0.00 C ATOM 130 CG ARG A 9 -7.927 10.084 3.900 1.00 0.00 C ATOM 131 CD ARG A 9 -9.198 9.420 3.398 1.00 0.00 C ATOM 132 NE ARG A 9 -10.245 10.391 3.089 1.00 0.00 N ATOM 133 CZ ARG A 9 -11.450 10.062 2.623 1.00 0.00 C ATOM 134 NH1 ARG A 9 -11.754 8.789 2.393 1.00 0.00 N ATOM 135 NH2 ARG A 9 -12.345 11.009 2.376 1.00 0.00 N ATOM 0 H ARG A 9 -4.661 7.838 5.276 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.212 10.467 4.016 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.634 8.538 3.192 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -7.195 8.309 4.836 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -8.132 10.616 4.829 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.589 10.825 3.176 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.972 8.836 2.506 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.563 8.722 4.152 1.00 0.00 H new ATOM 0 HE ARG A 9 -10.042 11.379 3.239 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -11.064 8.059 2.573 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -12.677 8.541 2.036 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -12.111 11.988 2.543 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -13.267 10.759 2.019 1.00 0.00 H new ATOM 149 N GLY A 10 -4.970 11.241 6.385 1.00 0.00 N ATOM 150 CA GLY A 10 -5.088 11.871 7.683 1.00 0.00 C ATOM 151 C GLY A 10 -4.469 11.041 8.788 1.00 0.00 C ATOM 152 O GLY A 10 -3.249 10.987 8.922 1.00 0.00 O ATOM 0 H GLY A 10 -4.284 11.669 5.763 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.607 12.849 7.654 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.141 12.041 7.907 1.00 0.00 H new ATOM 156 N TRP A 11 -5.309 10.377 9.566 1.00 0.00 N ATOM 157 CA TRP A 11 -4.846 9.610 10.715 1.00 0.00 C ATOM 158 C TRP A 11 -4.800 8.118 10.406 1.00 0.00 C ATOM 159 O TRP A 11 -4.298 7.326 11.202 1.00 0.00 O ATOM 160 CB TRP A 11 -5.758 9.865 11.920 1.00 0.00 C ATOM 161 CG TRP A 11 -7.189 9.486 11.679 1.00 0.00 C ATOM 162 CD1 TRP A 11 -7.786 8.295 11.983 1.00 0.00 C ATOM 163 CD2 TRP A 11 -8.204 10.302 11.082 1.00 0.00 C ATOM 164 NE1 TRP A 11 -9.106 8.322 11.611 1.00 0.00 N ATOM 165 CE2 TRP A 11 -9.388 9.542 11.056 1.00 0.00 C ATOM 166 CE3 TRP A 11 -8.228 11.602 10.568 1.00 0.00 C ATOM 167 CZ2 TRP A 11 -10.578 10.037 10.538 1.00 0.00 C ATOM 168 CZ3 TRP A 11 -9.413 12.091 10.052 1.00 0.00 C ATOM 169 CH2 TRP A 11 -10.573 11.311 10.042 1.00 0.00 C ATOM 0 H TRP A 11 -6.319 10.353 9.423 1.00 0.00 H new ATOM 0 HA TRP A 11 -3.833 9.938 10.950 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -5.381 9.304 12.776 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -5.710 10.921 12.185 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -7.291 7.455 12.448 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -9.770 7.557 11.729 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -7.337 12.213 10.574 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -11.476 9.437 10.527 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -9.443 13.093 9.650 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -11.484 11.723 9.634 1.00 0.00 H new ATOM 180 N ILE A 12 -5.324 7.734 9.253 1.00 0.00 N ATOM 181 CA ILE A 12 -5.389 6.329 8.885 1.00 0.00 C ATOM 182 C ILE A 12 -4.781 6.093 7.505 1.00 0.00 C ATOM 183 O ILE A 12 -5.133 6.758 6.531 1.00 0.00 O ATOM 184 CB ILE A 12 -6.846 5.795 8.929 1.00 0.00 C ATOM 185 CG1 ILE A 12 -6.917 4.342 8.444 1.00 0.00 C ATOM 186 CG2 ILE A 12 -7.775 6.678 8.107 1.00 0.00 C ATOM 187 CD1 ILE A 12 -6.176 3.363 9.329 1.00 0.00 C ATOM 0 H ILE A 12 -5.709 8.373 8.558 1.00 0.00 H new ATOM 0 HA ILE A 12 -4.804 5.777 9.620 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.177 5.823 9.967 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -7.963 4.041 8.382 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -6.508 4.286 7.435 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.789 6.282 8.154 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.762 7.692 8.507 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.439 6.693 7.070 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -6.273 2.357 8.920 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.122 3.637 9.372 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -6.599 3.388 10.333 1.00 0.00 H new ATOM 199 N CYS A 13 -3.848 5.158 7.438 1.00 0.00 N ATOM 200 CA CYS A 13 -3.238 4.781 6.179 1.00 0.00 C ATOM 201 C CYS A 13 -3.477 3.301 5.923 1.00 0.00 C ATOM 202 O CYS A 13 -3.129 2.451 6.747 1.00 0.00 O ATOM 203 CB CYS A 13 -1.741 5.099 6.186 1.00 0.00 C ATOM 204 SG CYS A 13 -0.917 4.823 4.581 1.00 0.00 S ATOM 0 H CYS A 13 -3.497 4.645 8.247 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.694 5.357 5.374 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.602 6.139 6.480 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.253 4.486 6.944 1.00 0.00 H new ATOM 209 N PHE A 14 -4.074 3.002 4.784 1.00 0.00 N ATOM 210 CA PHE A 14 -4.516 1.652 4.477 1.00 0.00 C ATOM 211 C PHE A 14 -4.062 1.246 3.079 1.00 0.00 C ATOM 212 O PHE A 14 -3.846 2.098 2.213 1.00 0.00 O ATOM 213 CB PHE A 14 -6.043 1.558 4.592 1.00 0.00 C ATOM 214 CG PHE A 14 -6.778 2.430 3.612 1.00 0.00 C ATOM 215 CD1 PHE A 14 -7.205 1.913 2.404 1.00 0.00 C ATOM 216 CD2 PHE A 14 -7.034 3.763 3.894 1.00 0.00 C ATOM 217 CE1 PHE A 14 -7.874 2.702 1.492 1.00 0.00 C ATOM 218 CE2 PHE A 14 -7.704 4.561 2.986 1.00 0.00 C ATOM 219 CZ PHE A 14 -8.125 4.029 1.783 1.00 0.00 C ATOM 0 H PHE A 14 -4.266 3.683 4.049 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.067 0.966 5.196 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -6.347 0.522 4.442 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -6.340 1.834 5.604 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -7.012 0.876 2.171 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.706 4.183 4.834 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.201 2.283 0.552 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.898 5.598 3.217 1.00 0.00 H new ATOM 0 HZ PHE A 14 -8.649 4.649 1.071 1.00 0.00 H new ATOM 229 N CYS A 15 -3.890 -0.048 2.866 1.00 0.00 N ATOM 230 CA CYS A 15 -3.441 -0.548 1.574 1.00 0.00 C ATOM 231 C CYS A 15 -4.483 -1.474 0.960 1.00 0.00 C ATOM 232 O CYS A 15 -5.067 -2.314 1.647 1.00 0.00 O ATOM 233 CB CYS A 15 -2.108 -1.285 1.713 1.00 0.00 C ATOM 234 SG CYS A 15 -0.818 -0.339 2.587 1.00 0.00 S ATOM 0 H CYS A 15 -4.053 -0.770 3.567 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.302 0.309 0.914 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.277 -2.222 2.243 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.743 -1.543 0.719 1.00 0.00 H new ATOM 239 N VAL A 16 -4.720 -1.308 -0.332 1.00 0.00 N ATOM 240 CA VAL A 16 -5.666 -2.143 -1.058 1.00 0.00 C ATOM 241 C VAL A 16 -4.945 -2.947 -2.129 1.00 0.00 C ATOM 242 O VAL A 16 -3.917 -2.517 -2.650 1.00 0.00 O ATOM 243 CB VAL A 16 -6.788 -1.310 -1.717 1.00 0.00 C ATOM 244 CG1 VAL A 16 -7.669 -0.666 -0.661 1.00 0.00 C ATOM 245 CG2 VAL A 16 -6.203 -0.250 -2.638 1.00 0.00 C ATOM 0 H VAL A 16 -4.266 -0.596 -0.904 1.00 0.00 H new ATOM 0 HA VAL A 16 -6.123 -2.815 -0.331 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.402 -1.983 -2.315 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.453 -0.084 -1.146 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.122 -1.441 -0.043 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.065 -0.010 -0.034 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.011 0.324 -3.091 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.561 0.418 -2.063 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.617 -0.731 -3.421 1.00 0.00 H new ATOM 255 N GLY A 17 -5.468 -4.118 -2.440 1.00 0.00 N ATOM 256 CA GLY A 17 -4.876 -4.947 -3.469 1.00 0.00 C ATOM 257 C GLY A 17 -5.844 -5.990 -3.978 1.00 0.00 C ATOM 258 O GLY A 17 -6.482 -6.692 -3.189 1.00 0.00 O ATOM 0 H GLY A 17 -6.297 -4.514 -1.997 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.550 -4.319 -4.298 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.988 -5.439 -3.073 1.00 0.00 H new