USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N PHE A 4 3.938 -2.264 -0.955 1.00 0.00 N ATOM 60 CA PHE A 4 2.795 -3.132 -1.040 1.00 0.00 C ATOM 61 C PHE A 4 1.557 -2.335 -1.332 1.00 0.00 C ATOM 62 O PHE A 4 1.432 -1.188 -0.898 1.00 0.00 O ATOM 63 CB PHE A 4 2.629 -4.005 0.209 1.00 0.00 C ATOM 64 CG PHE A 4 2.682 -3.291 1.531 1.00 0.00 C ATOM 65 CD1 PHE A 4 3.882 -3.136 2.194 1.00 0.00 C ATOM 66 CD2 PHE A 4 1.536 -2.801 2.117 1.00 0.00 C ATOM 67 CE1 PHE A 4 3.937 -2.504 3.408 1.00 0.00 C ATOM 68 CE2 PHE A 4 1.587 -2.162 3.338 1.00 0.00 C ATOM 69 CZ PHE A 4 2.792 -2.016 3.983 1.00 0.00 C ATOM 0 HA PHE A 4 2.963 -3.821 -1.868 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.674 -4.525 0.139 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.408 -4.767 0.200 1.00 0.00 H new ATOM 0 HD1 PHE A 4 4.790 -3.518 1.750 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.587 -2.918 1.615 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.885 -2.390 3.913 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.683 -1.777 3.786 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.837 -1.518 4.940 1.00 0.00 H new ATOM 79 N ARG A 5 0.652 -2.926 -2.050 1.00 0.00 N ATOM 80 CA ARG A 5 -0.503 -2.219 -2.512 1.00 0.00 C ATOM 81 C ARG A 5 -1.709 -2.576 -1.666 1.00 0.00 C ATOM 82 O ARG A 5 -2.253 -3.678 -1.774 1.00 0.00 O ATOM 83 CB ARG A 5 -0.752 -2.542 -3.985 1.00 0.00 C ATOM 84 CG ARG A 5 -1.760 -1.642 -4.672 1.00 0.00 C ATOM 85 CD ARG A 5 -1.978 -2.090 -6.106 1.00 0.00 C ATOM 86 NE ARG A 5 -2.780 -1.131 -6.879 1.00 0.00 N ATOM 87 CZ ARG A 5 -3.699 -1.458 -7.795 1.00 0.00 C ATOM 88 NH1 ARG A 5 -4.086 -2.726 -7.945 1.00 0.00 N ATOM 89 NH2 ARG A 5 -4.252 -0.507 -8.541 1.00 0.00 N ATOM 0 H ARG A 5 0.692 -3.906 -2.331 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.331 -1.147 -2.418 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.195 -2.479 -4.521 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.095 -3.574 -4.063 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.705 -1.664 -4.130 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.407 -0.611 -4.656 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.012 -2.226 -6.592 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.475 -3.060 -6.109 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.624 -0.138 -6.703 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.681 -3.456 -7.359 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.787 -2.966 -8.646 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.975 0.466 -8.414 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.953 -0.751 -9.241 1.00 0.00 H new ATOM 103 N VAL A 6 -2.106 -1.666 -0.825 1.00 0.00 N ATOM 104 CA VAL A 6 -3.236 -1.877 0.041 1.00 0.00 C ATOM 105 C VAL A 6 -4.455 -1.309 -0.628 1.00 0.00 C ATOM 106 O VAL A 6 -4.433 -0.166 -1.072 1.00 0.00 O ATOM 107 CB VAL A 6 -3.057 -1.185 1.426 1.00 0.00 C ATOM 108 CG1 VAL A 6 -4.249 -1.456 2.356 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.766 -1.622 2.083 1.00 0.00 C ATOM 0 H VAL A 6 -1.658 -0.756 -0.718 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.334 -2.948 0.216 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.013 -0.111 1.248 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.086 -0.957 3.311 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.162 -1.075 1.898 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.346 -2.529 2.520 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.663 -1.126 3.048 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.780 -2.702 2.230 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.924 -1.353 1.445 1.00 0.00 H new ATOM 119 N CYS A 7 -5.479 -2.098 -0.733 1.00 0.00 N ATOM 120 CA CYS A 7 -6.718 -1.634 -1.270 1.00 0.00 C ATOM 121 C CYS A 7 -7.716 -1.563 -0.153 1.00 0.00 C ATOM 122 O CYS A 7 -8.165 -2.581 0.379 1.00 0.00 O ATOM 123 CB CYS A 7 -7.206 -2.529 -2.403 1.00 0.00 C ATOM 124 SG CYS A 7 -6.122 -2.519 -3.876 1.00 0.00 S ATOM 0 H CYS A 7 -5.479 -3.078 -0.450 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.583 -0.643 -1.703 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.292 -3.551 -2.034 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.206 -2.212 -2.698 1.00 0.00 H new ATOM 129 N TYR A 8 -8.040 -0.362 0.216 1.00 0.00 N ATOM 130 CA TYR A 8 -8.890 -0.104 1.330 1.00 0.00 C ATOM 131 C TYR A 8 -10.036 0.781 0.864 1.00 0.00 C ATOM 132 O TYR A 8 -9.827 1.964 0.573 1.00 0.00 O ATOM 133 CB TYR A 8 -8.056 0.609 2.397 1.00 0.00 C ATOM 134 CG TYR A 8 -8.667 0.639 3.778 1.00 0.00 C ATOM 135 CD1 TYR A 8 -8.416 -0.380 4.678 1.00 0.00 C ATOM 136 CD2 TYR A 8 -9.481 1.683 4.186 1.00 0.00 C ATOM 137 CE1 TYR A 8 -8.956 -0.365 5.941 1.00 0.00 C ATOM 138 CE2 TYR A 8 -10.027 1.711 5.446 1.00 0.00 C ATOM 139 CZ TYR A 8 -9.764 0.686 6.322 1.00 0.00 C ATOM 140 OH TYR A 8 -10.310 0.712 7.574 1.00 0.00 O ATOM 0 H TYR A 8 -7.714 0.479 -0.259 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.302 -1.024 1.745 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.082 0.123 2.459 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.881 1.635 2.073 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -7.783 -1.204 4.382 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.690 2.491 3.500 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -8.749 -1.170 6.631 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -10.659 2.534 5.746 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.851 1.522 7.678 1.00 0.00 H new ATOM 150 N ARG A 9 -11.231 0.187 0.734 1.00 0.00 N ATOM 151 CA ARG A 9 -12.450 0.894 0.262 1.00 0.00 C ATOM 152 C ARG A 9 -12.274 1.331 -1.186 1.00 0.00 C ATOM 153 O ARG A 9 -12.767 2.386 -1.611 1.00 0.00 O ATOM 154 CB ARG A 9 -12.798 2.107 1.150 1.00 0.00 C ATOM 155 CG ARG A 9 -13.186 1.755 2.574 1.00 0.00 C ATOM 156 CD ARG A 9 -13.508 3.003 3.378 1.00 0.00 C ATOM 157 NE ARG A 9 -12.347 3.901 3.494 1.00 0.00 N ATOM 158 CZ ARG A 9 -12.286 4.974 4.293 1.00 0.00 C ATOM 159 NH1 ARG A 9 -13.357 5.373 4.977 1.00 0.00 N ATOM 160 NH2 ARG A 9 -11.160 5.655 4.388 1.00 0.00 N ATOM 0 H ARG A 9 -11.389 -0.797 0.951 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.283 0.194 0.330 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.941 2.780 1.176 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.619 2.655 0.688 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.051 1.091 2.565 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -12.372 1.211 3.052 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.332 3.536 2.905 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.844 2.715 4.374 1.00 0.00 H new ATOM 0 HE ARG A 9 -11.528 3.690 2.923 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -14.235 4.860 4.895 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -13.299 6.192 5.583 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -10.341 5.364 3.854 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -11.108 6.473 4.995 1.00 0.00 H new ATOM 174 N GLY A 10 -11.566 0.515 -1.937 1.00 0.00 N ATOM 175 CA GLY A 10 -11.318 0.800 -3.329 1.00 0.00 C ATOM 176 C GLY A 10 -10.107 1.679 -3.521 1.00 0.00 C ATOM 177 O GLY A 10 -9.645 1.887 -4.644 1.00 0.00 O ATOM 0 H GLY A 10 -11.151 -0.355 -1.602 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.176 -0.135 -3.870 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.192 1.288 -3.760 1.00 0.00 H new ATOM 181 N ILE A 11 -9.595 2.212 -2.440 1.00 0.00 N ATOM 182 CA ILE A 11 -8.422 3.028 -2.487 1.00 0.00 C ATOM 183 C ILE A 11 -7.210 2.143 -2.404 1.00 0.00 C ATOM 184 O ILE A 11 -6.913 1.586 -1.352 1.00 0.00 O ATOM 185 CB ILE A 11 -8.398 4.071 -1.342 1.00 0.00 C ATOM 186 CG1 ILE A 11 -9.609 5.015 -1.452 1.00 0.00 C ATOM 187 CG2 ILE A 11 -7.091 4.864 -1.342 1.00 0.00 C ATOM 188 CD1 ILE A 11 -9.650 5.832 -2.734 1.00 0.00 C ATOM 0 H ILE A 11 -9.985 2.089 -1.505 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.424 3.580 -3.427 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.460 3.535 -0.395 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -10.523 4.425 -1.381 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.603 5.696 -0.601 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.105 5.588 -0.527 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.252 4.182 -1.208 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.984 5.389 -2.291 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -10.534 6.470 -2.731 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.756 6.452 -2.799 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.690 5.161 -3.592 1.00 0.00 H new ATOM 200 N CYS A 12 -6.571 1.960 -3.513 1.00 0.00 N ATOM 201 CA CYS A 12 -5.376 1.184 -3.564 1.00 0.00 C ATOM 202 C CYS A 12 -4.197 2.122 -3.572 1.00 0.00 C ATOM 203 O CYS A 12 -4.119 3.022 -4.423 1.00 0.00 O ATOM 204 CB CYS A 12 -5.359 0.286 -4.803 1.00 0.00 C ATOM 205 SG CYS A 12 -6.755 -0.889 -4.913 1.00 0.00 S ATOM 0 H CYS A 12 -6.864 2.345 -4.411 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.326 0.534 -2.691 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.361 0.916 -5.692 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.426 -0.277 -4.814 1.00 0.00 H new ATOM 210 N TYR A 13 -3.329 1.959 -2.626 1.00 0.00 N ATOM 211 CA TYR A 13 -2.147 2.774 -2.510 1.00 0.00 C ATOM 212 C TYR A 13 -0.966 1.875 -2.224 1.00 0.00 C ATOM 213 O TYR A 13 -1.146 0.767 -1.716 1.00 0.00 O ATOM 214 CB TYR A 13 -2.318 3.831 -1.393 1.00 0.00 C ATOM 215 CG TYR A 13 -2.568 3.266 0.000 1.00 0.00 C ATOM 216 CD1 TYR A 13 -1.517 3.046 0.883 1.00 0.00 C ATOM 217 CD2 TYR A 13 -3.852 2.957 0.427 1.00 0.00 C ATOM 218 CE1 TYR A 13 -1.739 2.537 2.140 1.00 0.00 C ATOM 219 CE2 TYR A 13 -4.082 2.448 1.684 1.00 0.00 C ATOM 220 CZ TYR A 13 -3.019 2.240 2.538 1.00 0.00 C ATOM 221 OH TYR A 13 -3.235 1.734 3.796 1.00 0.00 O ATOM 0 H TYR A 13 -3.416 1.249 -1.899 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.979 3.311 -3.444 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.422 4.451 -1.361 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.149 4.485 -1.657 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.508 3.279 0.576 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.686 3.119 -0.240 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.910 2.371 2.812 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.088 2.213 2.000 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.194 1.577 3.925 1.00 0.00 H new ATOM 231 N ARG A 14 0.213 2.315 -2.555 1.00 0.00 N ATOM 232 CA ARG A 14 1.383 1.523 -2.306 1.00 0.00 C ATOM 233 C ARG A 14 2.204 2.093 -1.166 1.00 0.00 C ATOM 234 O ARG A 14 2.809 3.159 -1.273 1.00 0.00 O ATOM 235 CB ARG A 14 2.219 1.290 -3.577 1.00 0.00 C ATOM 236 CG ARG A 14 2.651 2.548 -4.305 1.00 0.00 C ATOM 237 CD ARG A 14 3.469 2.209 -5.534 1.00 0.00 C ATOM 238 NE ARG A 14 3.876 3.405 -6.268 1.00 0.00 N ATOM 239 CZ ARG A 14 4.918 3.470 -7.109 1.00 0.00 C ATOM 240 NH1 ARG A 14 5.695 2.394 -7.322 1.00 0.00 N ATOM 241 NH2 ARG A 14 5.183 4.604 -7.733 1.00 0.00 N ATOM 0 H ARG A 14 0.390 3.217 -2.998 1.00 0.00 H new ATOM 0 HA ARG A 14 1.041 0.537 -1.992 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.109 0.721 -3.308 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.641 0.672 -4.264 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.773 3.124 -4.596 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.237 3.177 -3.635 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.355 1.647 -5.236 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.887 1.562 -6.190 1.00 0.00 H new ATOM 0 HE ARG A 14 3.327 4.253 -6.130 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.494 1.517 -6.842 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.485 2.455 -7.964 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.596 5.423 -7.574 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.974 4.660 -8.374 1.00 0.00 H new ATOM 255 N LYS A 15 2.206 1.381 -0.081 1.00 0.00 N ATOM 256 CA LYS A 15 2.917 1.770 1.104 1.00 0.00 C ATOM 257 C LYS A 15 4.265 1.074 1.052 1.00 0.00 C ATOM 258 O LYS A 15 4.334 -0.116 0.771 1.00 0.00 O ATOM 259 CB LYS A 15 2.103 1.343 2.322 1.00 0.00 C ATOM 260 CG LYS A 15 2.585 1.878 3.658 1.00 0.00 C ATOM 261 CD LYS A 15 1.623 1.458 4.755 1.00 0.00 C ATOM 262 CE LYS A 15 1.983 2.054 6.101 1.00 0.00 C ATOM 263 NZ LYS A 15 1.014 1.650 7.147 1.00 0.00 N ATOM 0 H LYS A 15 1.705 0.497 0.010 1.00 0.00 H new ATOM 0 HA LYS A 15 3.067 2.848 1.170 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.071 1.661 2.175 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.098 0.254 2.368 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.584 1.500 3.873 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.657 2.965 3.621 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.612 1.764 4.484 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.617 0.371 4.832 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.985 1.733 6.387 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.007 3.141 6.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.288 2.074 8.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.063 1.978 6.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.010 0.614 7.235 1.00 0.00 H new