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= -0.148 USER MOD ----------------------------------------------------------------- ATOM 41 N ARG A 4 0.713 -4.323 -4.210 1.00 0.00 N ATOM 42 CA ARG A 4 -0.200 -3.735 -3.249 1.00 0.00 C ATOM 43 C ARG A 4 -0.129 -2.218 -3.310 1.00 0.00 C ATOM 44 O ARG A 4 0.926 -1.645 -3.591 1.00 0.00 O ATOM 45 CB ARG A 4 0.114 -4.231 -1.833 1.00 0.00 C ATOM 46 CG ARG A 4 1.507 -3.870 -1.345 1.00 0.00 C ATOM 47 CD ARG A 4 1.793 -4.477 0.018 1.00 0.00 C ATOM 48 NE ARG A 4 1.889 -5.937 -0.030 1.00 0.00 N ATOM 49 CZ ARG A 4 1.762 -6.727 1.037 1.00 0.00 C ATOM 50 NH1 ARG A 4 1.491 -6.205 2.228 1.00 0.00 N ATOM 51 NH2 ARG A 4 1.900 -8.042 0.914 1.00 0.00 N ATOM 0 HA ARG A 4 -1.214 -4.045 -3.503 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.620 -3.816 -1.143 1.00 0.00 H new ATOM 0 HB3 ARG A 4 0.000 -5.315 -1.805 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.248 -4.221 -2.064 1.00 0.00 H new ATOM 0 HG3 ARG A 4 1.605 -2.786 -1.290 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.725 -4.067 0.407 1.00 0.00 H new ATOM 0 HD3 ARG A 4 1.004 -4.190 0.713 1.00 0.00 H new ATOM 0 HE ARG A 4 2.064 -6.376 -0.934 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.379 -5.196 2.329 1.00 0.00 H new ATOM 0 HH12 ARG A 4 1.395 -6.813 3.041 1.00 0.00 H new ATOM 0 HH21 ARG A 4 2.104 -8.450 0.002 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.802 -8.644 1.732 1.00 0.00 H new ATOM 65 N LEU A 5 -1.258 -1.576 -3.065 1.00 0.00 N ATOM 66 CA LEU A 5 -1.334 -0.126 -3.071 1.00 0.00 C ATOM 67 C LEU A 5 -1.722 0.371 -1.689 1.00 0.00 C ATOM 68 O LEU A 5 -2.782 0.017 -1.167 1.00 0.00 O ATOM 69 CB LEU A 5 -2.351 0.353 -4.110 1.00 0.00 C ATOM 70 CG LEU A 5 -2.040 -0.038 -5.558 1.00 0.00 C ATOM 71 CD1 LEU A 5 -3.166 0.395 -6.483 1.00 0.00 C ATOM 72 CD2 LEU A 5 -0.722 0.577 -6.006 1.00 0.00 C ATOM 0 H LEU A 5 -2.142 -2.041 -2.858 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.357 0.278 -3.336 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.331 -0.045 -3.846 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.422 1.439 -4.051 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.951 -1.123 -5.607 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.926 0.108 -7.507 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.094 -0.089 -6.178 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.286 1.477 -6.428 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.518 0.288 -7.037 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.786 1.663 -5.939 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.083 0.221 -5.363 1.00 0.00 H new ATOM 84 N CYS A 6 -0.871 1.189 -1.096 1.00 0.00 N ATOM 85 CA CYS A 6 -1.089 1.644 0.264 1.00 0.00 C ATOM 86 C CYS A 6 -1.402 3.135 0.273 1.00 0.00 C ATOM 87 O CYS A 6 -0.619 3.950 -0.216 1.00 0.00 O ATOM 88 CB CYS A 6 0.143 1.356 1.132 1.00 0.00 C ATOM 89 SG CYS A 6 0.706 -0.387 1.129 1.00 0.00 S ATOM 0 H CYS A 6 -0.024 1.551 -1.534 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.938 1.102 0.680 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.964 1.987 0.791 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.079 1.648 2.158 1.00 0.00 H new ATOM 94 N TYR A 7 -2.561 3.482 0.814 1.00 0.00 N ATOM 95 CA TYR A 7 -3.025 4.858 0.811 1.00 0.00 C ATOM 96 C TYR A 7 -3.101 5.403 2.229 1.00 0.00 C ATOM 97 O TYR A 7 -3.841 4.885 3.067 1.00 0.00 O ATOM 98 CB TYR A 7 -4.407 4.956 0.156 1.00 0.00 C ATOM 99 CG TYR A 7 -4.443 4.484 -1.281 1.00 0.00 C ATOM 100 CD1 TYR A 7 -4.810 3.181 -1.595 1.00 0.00 C ATOM 101 CD2 TYR A 7 -4.112 5.341 -2.321 1.00 0.00 C ATOM 102 CE1 TYR A 7 -4.845 2.748 -2.906 1.00 0.00 C ATOM 103 CE2 TYR A 7 -4.145 4.916 -3.634 1.00 0.00 C ATOM 104 CZ TYR A 7 -4.512 3.619 -3.920 1.00 0.00 C ATOM 105 OH TYR A 7 -4.547 3.192 -5.227 1.00 0.00 O ATOM 0 H TYR A 7 -3.199 2.824 1.262 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.311 5.451 0.239 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.116 4.368 0.738 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -4.744 5.992 0.196 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -5.072 2.496 -0.802 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -3.824 6.358 -2.099 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -5.132 1.732 -3.135 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -3.885 5.596 -4.432 1.00 0.00 H new ATOM 0 HH TYR A 7 -4.286 3.928 -5.819 1.00 0.00 H new ATOM 115 N CYS A 8 -2.343 6.453 2.490 1.00 0.00 N ATOM 116 CA CYS A 8 -2.391 7.117 3.779 1.00 0.00 C ATOM 117 C CYS A 8 -3.089 8.458 3.619 1.00 0.00 C ATOM 118 O CYS A 8 -2.812 9.201 2.673 1.00 0.00 O ATOM 119 CB CYS A 8 -0.982 7.315 4.346 1.00 0.00 C ATOM 120 SG CYS A 8 0.011 5.785 4.496 1.00 0.00 S ATOM 0 H CYS A 8 -1.687 6.864 1.826 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.946 6.494 4.480 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.445 8.018 3.709 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.064 7.776 5.331 1.00 0.00 H new ATOM 125 N ARG A 9 -4.010 8.756 4.519 1.00 0.00 N ATOM 126 CA ARG A 9 -4.820 9.954 4.403 1.00 0.00 C ATOM 127 C ARG A 9 -5.102 10.549 5.776 1.00 0.00 C ATOM 128 O ARG A 9 -5.857 9.987 6.569 1.00 0.00 O ATOM 129 CB ARG A 9 -6.127 9.620 3.684 1.00 0.00 C ATOM 130 CG ARG A 9 -7.003 10.828 3.400 1.00 0.00 C ATOM 131 CD ARG A 9 -8.206 10.438 2.563 1.00 0.00 C ATOM 132 NE ARG A 9 -9.055 11.585 2.249 1.00 0.00 N ATOM 133 CZ ARG A 9 -9.826 11.663 1.167 1.00 0.00 C ATOM 134 NH1 ARG A 9 -9.822 10.683 0.269 1.00 0.00 N ATOM 135 NH2 ARG A 9 -10.595 12.724 0.978 1.00 0.00 N ATOM 0 H ARG A 9 -4.215 8.184 5.338 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.273 10.696 3.822 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.895 9.123 2.742 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.691 8.909 4.288 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.336 11.270 4.339 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.423 11.589 2.878 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.867 9.975 1.636 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.792 9.690 3.098 1.00 0.00 H new ATOM 0 HE ARG A 9 -9.057 12.372 2.897 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.226 9.867 0.408 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -10.415 10.747 -0.559 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -10.596 13.481 1.661 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -11.186 12.784 0.149 1.00 0.00 H new ATOM 149 N GLY A 10 -4.476 11.679 6.053 1.00 0.00 N ATOM 150 CA GLY A 10 -4.669 12.343 7.322 1.00 0.00 C ATOM 151 C GLY A 10 -3.976 11.619 8.456 1.00 0.00 C ATOM 152 O GLY A 10 -2.748 11.562 8.504 1.00 0.00 O ATOM 0 H GLY A 10 -3.833 12.151 5.417 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.289 13.363 7.258 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.736 12.413 7.535 1.00 0.00 H new ATOM 156 N TRP A 11 -4.761 11.055 9.358 1.00 0.00 N ATOM 157 CA TRP A 11 -4.219 10.363 10.517 1.00 0.00 C ATOM 158 C TRP A 11 -4.329 8.851 10.348 1.00 0.00 C ATOM 159 O TRP A 11 -3.784 8.084 11.144 1.00 0.00 O ATOM 160 CB TRP A 11 -4.963 10.801 11.778 1.00 0.00 C ATOM 161 CG TRP A 11 -4.985 12.286 11.966 1.00 0.00 C ATOM 162 CD1 TRP A 11 -3.948 13.074 12.370 1.00 0.00 C ATOM 163 CD2 TRP A 11 -6.099 13.163 11.755 1.00 0.00 C ATOM 164 NE1 TRP A 11 -4.348 14.388 12.423 1.00 0.00 N ATOM 165 CE2 TRP A 11 -5.663 14.469 12.048 1.00 0.00 C ATOM 166 CE3 TRP A 11 -7.420 12.973 11.344 1.00 0.00 C ATOM 167 CZ2 TRP A 11 -6.503 15.576 11.948 1.00 0.00 C ATOM 168 CZ3 TRP A 11 -8.252 14.071 11.244 1.00 0.00 C ATOM 169 CH2 TRP A 11 -7.790 15.357 11.542 1.00 0.00 C ATOM 0 H TRP A 11 -5.780 11.062 9.310 1.00 0.00 H new ATOM 0 HA TRP A 11 -3.164 10.622 10.610 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -5.988 10.432 11.734 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.495 10.338 12.647 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.958 12.718 12.613 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -3.761 15.175 12.697 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -7.785 11.984 11.108 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -6.151 16.570 12.182 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -9.276 13.934 10.930 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -8.465 16.195 11.449 1.00 0.00 H new ATOM 180 N ILE A 12 -5.029 8.425 9.307 1.00 0.00 N ATOM 181 CA ILE A 12 -5.249 7.007 9.071 1.00 0.00 C ATOM 182 C ILE A 12 -4.611 6.570 7.759 1.00 0.00 C ATOM 183 O ILE A 12 -4.472 7.366 6.828 1.00 0.00 O ATOM 184 CB ILE A 12 -6.755 6.654 9.049 1.00 0.00 C ATOM 185 CG1 ILE A 12 -7.482 7.440 7.953 1.00 0.00 C ATOM 186 CG2 ILE A 12 -7.383 6.923 10.411 1.00 0.00 C ATOM 187 CD1 ILE A 12 -8.938 7.057 7.792 1.00 0.00 C ATOM 0 H ILE A 12 -5.454 9.041 8.613 1.00 0.00 H new ATOM 0 HA ILE A 12 -4.781 6.474 9.898 1.00 0.00 H new ATOM 0 HB ILE A 12 -6.856 5.592 8.826 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -7.419 8.504 8.179 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -6.968 7.284 7.005 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.443 6.670 10.379 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -6.887 6.314 11.167 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.269 7.978 10.662 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -9.386 7.655 6.998 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -9.010 6.000 7.535 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -9.468 7.240 8.727 1.00 0.00 H new ATOM 199 N CYS A 13 -4.202 5.318 7.692 1.00 0.00 N ATOM 200 CA CYS A 13 -3.641 4.772 6.472 1.00 0.00 C ATOM 201 C CYS A 13 -4.084 3.329 6.298 1.00 0.00 C ATOM 202 O CYS A 13 -4.170 2.574 7.267 1.00 0.00 O ATOM 203 CB CYS A 13 -2.114 4.864 6.491 1.00 0.00 C ATOM 204 SG CYS A 13 -1.324 4.319 4.940 1.00 0.00 S ATOM 0 H CYS A 13 -4.248 4.659 8.469 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.006 5.357 5.628 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.824 5.895 6.693 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.733 4.259 7.314 1.00 0.00 H new ATOM 209 N PHE A 14 -4.387 2.959 5.067 1.00 0.00 N ATOM 210 CA PHE A 14 -4.859 1.621 4.755 1.00 0.00 C ATOM 211 C PHE A 14 -4.224 1.153 3.455 1.00 0.00 C ATOM 212 O PHE A 14 -3.869 1.967 2.608 1.00 0.00 O ATOM 213 CB PHE A 14 -6.389 1.596 4.645 1.00 0.00 C ATOM 214 CG PHE A 14 -6.934 2.480 3.558 1.00 0.00 C ATOM 215 CD1 PHE A 14 -7.240 3.808 3.810 1.00 0.00 C ATOM 216 CD2 PHE A 14 -7.136 1.981 2.283 1.00 0.00 C ATOM 217 CE1 PHE A 14 -7.736 4.620 2.809 1.00 0.00 C ATOM 218 CE2 PHE A 14 -7.630 2.787 1.280 1.00 0.00 C ATOM 219 CZ PHE A 14 -7.931 4.108 1.542 1.00 0.00 C ATOM 0 H PHE A 14 -4.313 3.575 4.257 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.571 0.946 5.560 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -6.714 0.571 4.464 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -6.818 1.903 5.599 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -7.089 4.212 4.800 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.904 0.948 2.071 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -7.971 5.653 3.017 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.781 2.385 0.289 1.00 0.00 H new ATOM 0 HZ PHE A 14 -8.319 4.740 0.757 1.00 0.00 H new ATOM 229 N CYS A 15 -4.062 -0.144 3.297 1.00 0.00 N ATOM 230 CA CYS A 15 -3.410 -0.666 2.113 1.00 0.00 C ATOM 231 C CYS A 15 -4.182 -1.848 1.549 1.00 0.00 C ATOM 232 O CYS A 15 -4.620 -2.730 2.288 1.00 0.00 O ATOM 233 CB CYS A 15 -1.966 -1.068 2.432 1.00 0.00 C ATOM 234 SG CYS A 15 -0.978 -1.512 0.966 1.00 0.00 S ATOM 0 H CYS A 15 -4.369 -0.850 3.966 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.392 0.119 1.357 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.477 -0.244 2.951 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.979 -1.914 3.119 1.00 0.00 H new ATOM 239 N VAL A 16 -4.361 -1.846 0.236 1.00 0.00 N ATOM 240 CA VAL A 16 -5.066 -2.917 -0.446 1.00 0.00 C ATOM 241 C VAL A 16 -4.116 -3.675 -1.368 1.00 0.00 C ATOM 242 O VAL A 16 -3.468 -3.086 -2.238 1.00 0.00 O ATOM 243 CB VAL A 16 -6.276 -2.385 -1.256 1.00 0.00 C ATOM 244 CG1 VAL A 16 -7.407 -1.983 -0.322 1.00 0.00 C ATOM 245 CG2 VAL A 16 -5.875 -1.203 -2.132 1.00 0.00 C ATOM 0 H VAL A 16 -4.024 -1.107 -0.381 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.447 -3.595 0.318 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.622 -3.189 -1.905 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.248 -1.612 -0.908 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -7.724 -2.849 0.260 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.061 -1.200 0.352 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.744 -0.851 -2.688 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.495 -0.397 -1.504 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.099 -1.515 -2.831 1.00 0.00 H new ATOM 255 N GLY A 17 -4.024 -4.980 -1.169 1.00 0.00 N ATOM 256 CA GLY A 17 -3.109 -5.782 -1.953 1.00 0.00 C ATOM 257 C GLY A 17 -3.824 -6.749 -2.865 1.00 0.00 C ATOM 258 O GLY A 17 -4.582 -7.601 -2.403 1.00 0.00 O ATOM 0 H GLY A 17 -4.567 -5.499 -0.478 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.475 -5.126 -2.550 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.452 -6.337 -1.283 1.00 0.00 H new