USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 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+ -179:sc= 0 (180deg=-0.000158) USER MOD ----------------------------------------------------------------- ATOM 61 N PHE A 4 4.562 1.162 -2.341 1.00 0.00 N ATOM 62 CA PHE A 4 3.330 1.448 -3.024 1.00 0.00 C ATOM 63 C PHE A 4 2.206 1.679 -2.036 1.00 0.00 C ATOM 64 O PHE A 4 2.290 1.265 -0.880 1.00 0.00 O ATOM 65 CB PHE A 4 2.995 0.294 -3.988 1.00 0.00 C ATOM 66 CG PHE A 4 3.009 -1.081 -3.349 1.00 0.00 C ATOM 67 CD1 PHE A 4 4.172 -1.838 -3.317 1.00 0.00 C ATOM 68 CD2 PHE A 4 1.872 -1.610 -2.787 1.00 0.00 C ATOM 69 CE1 PHE A 4 4.191 -3.088 -2.736 1.00 0.00 C ATOM 70 CE2 PHE A 4 1.879 -2.860 -2.203 1.00 0.00 C ATOM 71 CZ PHE A 4 3.039 -3.600 -2.175 1.00 0.00 C ATOM 0 HA PHE A 4 3.448 2.364 -3.602 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.009 0.471 -4.418 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.709 0.306 -4.811 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.076 -1.441 -3.754 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.957 -1.037 -2.803 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.104 -3.664 -2.720 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.974 -3.258 -1.768 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.048 -4.577 -1.716 1.00 0.00 H new ATOM 81 N ARG A 5 1.181 2.353 -2.472 1.00 0.00 N ATOM 82 CA ARG A 5 0.041 2.590 -1.634 1.00 0.00 C ATOM 83 C ARG A 5 -1.143 1.805 -2.191 1.00 0.00 C ATOM 84 O ARG A 5 -1.409 1.845 -3.402 1.00 0.00 O ATOM 85 CB ARG A 5 -0.259 4.092 -1.569 1.00 0.00 C ATOM 86 CG ARG A 5 -1.210 4.501 -0.461 1.00 0.00 C ATOM 87 CD ARG A 5 -1.405 6.003 -0.437 1.00 0.00 C ATOM 88 NE ARG A 5 -2.151 6.442 0.750 1.00 0.00 N ATOM 89 CZ ARG A 5 -2.935 7.530 0.812 1.00 0.00 C ATOM 90 NH1 ARG A 5 -3.091 8.310 -0.253 1.00 0.00 N ATOM 91 NH2 ARG A 5 -3.544 7.841 1.944 1.00 0.00 N ATOM 0 H ARG A 5 1.111 2.750 -3.409 1.00 0.00 H new ATOM 0 HA ARG A 5 0.240 2.253 -0.617 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.680 4.631 -1.441 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.679 4.406 -2.524 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.172 4.008 -0.603 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.819 4.166 0.500 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.433 6.495 -0.457 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.938 6.314 -1.336 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.067 5.875 1.594 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.613 8.084 -1.125 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.688 9.135 -0.198 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.418 7.254 2.769 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.140 8.667 1.992 1.00 0.00 H new ATOM 105 N VAL A 6 -1.818 1.077 -1.338 1.00 0.00 N ATOM 106 CA VAL A 6 -2.947 0.253 -1.739 1.00 0.00 C ATOM 107 C VAL A 6 -4.192 0.768 -1.047 1.00 0.00 C ATOM 108 O VAL A 6 -4.130 1.169 0.118 1.00 0.00 O ATOM 109 CB VAL A 6 -2.738 -1.256 -1.368 1.00 0.00 C ATOM 110 CG1 VAL A 6 -3.916 -2.120 -1.812 1.00 0.00 C ATOM 111 CG2 VAL A 6 -1.465 -1.787 -1.976 1.00 0.00 C ATOM 0 H VAL A 6 -1.605 1.034 -0.341 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.045 0.315 -2.823 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.668 -1.308 -0.282 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.730 -3.158 -1.536 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.827 -1.772 -1.324 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.033 -2.048 -2.893 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.342 -2.835 -1.705 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.515 -1.696 -3.061 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.617 -1.214 -1.603 1.00 0.00 H new ATOM 121 N CYS A 7 -5.285 0.801 -1.750 1.00 0.00 N ATOM 122 CA CYS A 7 -6.529 1.234 -1.180 1.00 0.00 C ATOM 123 C CYS A 7 -7.494 0.069 -1.061 1.00 0.00 C ATOM 124 O CYS A 7 -7.692 -0.703 -2.013 1.00 0.00 O ATOM 125 CB CYS A 7 -7.126 2.384 -1.985 1.00 0.00 C ATOM 126 SG CYS A 7 -6.101 3.901 -1.984 1.00 0.00 S ATOM 0 H CYS A 7 -5.341 0.530 -2.732 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.338 1.609 -0.174 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.272 2.057 -3.014 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.111 2.623 -1.584 1.00 0.00 H new ATOM 131 N TYR A 8 -8.048 -0.088 0.108 1.00 0.00 N ATOM 132 CA TYR A 8 -8.983 -1.136 0.401 1.00 0.00 C ATOM 133 C TYR A 8 -10.160 -0.561 1.165 1.00 0.00 C ATOM 134 O TYR A 8 -10.013 -0.197 2.320 1.00 0.00 O ATOM 135 CB TYR A 8 -8.289 -2.203 1.257 1.00 0.00 C ATOM 136 CG TYR A 8 -9.183 -3.351 1.666 1.00 0.00 C ATOM 137 CD1 TYR A 8 -9.722 -3.409 2.942 1.00 0.00 C ATOM 138 CD2 TYR A 8 -9.497 -4.363 0.775 1.00 0.00 C ATOM 139 CE1 TYR A 8 -10.546 -4.438 3.319 1.00 0.00 C ATOM 140 CE2 TYR A 8 -10.319 -5.401 1.146 1.00 0.00 C ATOM 141 CZ TYR A 8 -10.841 -5.433 2.418 1.00 0.00 C ATOM 142 OH TYR A 8 -11.665 -6.458 2.789 1.00 0.00 O ATOM 0 H TYR A 8 -7.857 0.524 0.902 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.338 -1.584 -0.527 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.438 -2.600 0.703 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.892 -1.730 2.155 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.489 -2.629 3.652 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.091 -4.337 -0.225 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.960 -4.466 4.316 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -10.553 -6.186 0.443 1.00 0.00 H new ATOM 0 HH TYR A 8 -11.774 -7.078 2.038 1.00 0.00 H new ATOM 152 N ARG A 9 -11.302 -0.410 0.493 1.00 0.00 N ATOM 153 CA ARG A 9 -12.563 0.072 1.118 1.00 0.00 C ATOM 154 C ARG A 9 -12.414 1.458 1.742 1.00 0.00 C ATOM 155 O ARG A 9 -13.174 1.845 2.637 1.00 0.00 O ATOM 156 CB ARG A 9 -13.080 -0.928 2.167 1.00 0.00 C ATOM 157 CG ARG A 9 -13.533 -2.266 1.603 1.00 0.00 C ATOM 158 CD ARG A 9 -14.637 -2.094 0.564 1.00 0.00 C ATOM 159 NE ARG A 9 -15.788 -1.350 1.086 1.00 0.00 N ATOM 160 CZ ARG A 9 -16.785 -0.849 0.347 1.00 0.00 C ATOM 161 NH1 ARG A 9 -16.778 -0.984 -0.971 1.00 0.00 N ATOM 162 NH2 ARG A 9 -17.773 -0.198 0.932 1.00 0.00 N ATOM 0 H ARG A 9 -11.393 -0.615 -0.502 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.294 0.152 0.314 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.292 -1.106 2.898 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.914 -0.474 2.702 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -12.683 -2.777 1.150 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.891 -2.900 2.414 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.236 -1.573 -0.305 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.967 -3.075 0.223 1.00 0.00 H new ATOM 0 HE ARG A 9 -15.832 -1.202 2.094 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.009 -1.473 -1.430 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -17.542 -0.599 -1.527 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -17.775 -0.078 1.945 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -18.534 0.185 0.371 1.00 0.00 H new ATOM 176 N GLY A 10 -11.467 2.205 1.244 1.00 0.00 N ATOM 177 CA GLY A 10 -11.212 3.517 1.748 1.00 0.00 C ATOM 178 C GLY A 10 -9.887 3.593 2.452 1.00 0.00 C ATOM 179 O GLY A 10 -9.247 4.644 2.473 1.00 0.00 O ATOM 0 H GLY A 10 -10.855 1.918 0.480 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.229 4.233 0.926 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.007 3.803 2.436 1.00 0.00 H new ATOM 183 N ILE A 11 -9.454 2.474 2.997 1.00 0.00 N ATOM 184 CA ILE A 11 -8.212 2.400 3.726 1.00 0.00 C ATOM 185 C ILE A 11 -7.055 2.377 2.738 1.00 0.00 C ATOM 186 O ILE A 11 -6.805 1.365 2.085 1.00 0.00 O ATOM 187 CB ILE A 11 -8.113 1.129 4.670 1.00 0.00 C ATOM 188 CG1 ILE A 11 -9.209 1.098 5.768 1.00 0.00 C ATOM 189 CG2 ILE A 11 -6.735 1.010 5.313 1.00 0.00 C ATOM 190 CD1 ILE A 11 -10.600 0.739 5.285 1.00 0.00 C ATOM 0 H ILE A 11 -9.958 1.589 2.944 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.168 3.279 4.369 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.277 0.271 4.018 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.912 0.382 6.534 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.249 2.077 6.245 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.707 0.127 5.952 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.977 0.919 4.535 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.535 1.898 5.912 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.291 0.745 6.128 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.927 1.467 4.543 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.584 -0.254 4.836 1.00 0.00 H new ATOM 202 N CYS A 12 -6.418 3.494 2.568 1.00 0.00 N ATOM 203 CA CYS A 12 -5.265 3.562 1.717 1.00 0.00 C ATOM 204 C CYS A 12 -4.025 3.533 2.573 1.00 0.00 C ATOM 205 O CYS A 12 -3.774 4.450 3.358 1.00 0.00 O ATOM 206 CB CYS A 12 -5.286 4.798 0.820 1.00 0.00 C ATOM 207 SG CYS A 12 -6.715 4.900 -0.323 1.00 0.00 S ATOM 0 H CYS A 12 -6.677 4.377 3.009 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.271 2.700 1.051 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.280 5.687 1.451 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.368 4.818 0.233 1.00 0.00 H new ATOM 212 N TYR A 13 -3.283 2.481 2.454 1.00 0.00 N ATOM 213 CA TYR A 13 -2.111 2.256 3.265 1.00 0.00 C ATOM 214 C TYR A 13 -0.901 2.065 2.383 1.00 0.00 C ATOM 215 O TYR A 13 -1.037 1.746 1.202 1.00 0.00 O ATOM 216 CB TYR A 13 -2.318 1.019 4.156 1.00 0.00 C ATOM 217 CG TYR A 13 -2.621 -0.267 3.396 1.00 0.00 C ATOM 218 CD1 TYR A 13 -1.611 -1.157 3.059 1.00 0.00 C ATOM 219 CD2 TYR A 13 -3.918 -0.578 3.014 1.00 0.00 C ATOM 220 CE1 TYR A 13 -1.887 -2.312 2.367 1.00 0.00 C ATOM 221 CE2 TYR A 13 -4.202 -1.729 2.325 1.00 0.00 C ATOM 222 CZ TYR A 13 -3.181 -2.595 2.001 1.00 0.00 C ATOM 223 OH TYR A 13 -3.455 -3.744 1.310 1.00 0.00 O ATOM 0 H TYR A 13 -3.469 1.736 1.782 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.948 3.126 3.902 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.422 0.867 4.758 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.137 1.218 4.847 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.593 -0.939 3.345 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.720 0.100 3.264 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.090 -2.995 2.112 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.219 -1.955 2.039 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.417 -3.795 1.129 1.00 0.00 H new ATOM 233 N ARG A 14 0.260 2.242 2.941 1.00 0.00 N ATOM 234 CA ARG A 14 1.481 2.076 2.201 1.00 0.00 C ATOM 235 C ARG A 14 2.113 0.747 2.563 1.00 0.00 C ATOM 236 O ARG A 14 2.248 0.418 3.745 1.00 0.00 O ATOM 237 CB ARG A 14 2.434 3.247 2.464 1.00 0.00 C ATOM 238 CG ARG A 14 3.770 3.140 1.748 1.00 0.00 C ATOM 239 CD ARG A 14 4.582 4.414 1.885 1.00 0.00 C ATOM 240 NE ARG A 14 4.863 4.777 3.277 1.00 0.00 N ATOM 241 CZ ARG A 14 5.360 5.960 3.662 1.00 0.00 C ATOM 242 NH1 ARG A 14 5.645 6.894 2.756 1.00 0.00 N ATOM 243 NH2 ARG A 14 5.560 6.209 4.951 1.00 0.00 N ATOM 0 H ARG A 14 0.390 2.505 3.918 1.00 0.00 H new ATOM 0 HA ARG A 14 1.262 2.073 1.133 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.946 4.173 2.160 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.615 3.319 3.536 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.336 2.302 2.156 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.601 2.927 0.692 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.525 4.295 1.351 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.045 5.232 1.405 1.00 0.00 H new ATOM 0 HE ARG A 14 4.667 4.084 3.999 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.485 6.710 1.766 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.023 7.794 3.053 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.335 5.499 5.648 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.938 7.110 5.244 1.00 0.00 H new ATOM 257 N LYS A 15 2.477 -0.011 1.569 1.00 0.00 N ATOM 258 CA LYS A 15 3.049 -1.309 1.778 1.00 0.00 C ATOM 259 C LYS A 15 4.315 -1.416 0.946 1.00 0.00 C ATOM 260 O LYS A 15 4.441 -0.755 -0.092 1.00 0.00 O ATOM 261 CB LYS A 15 2.028 -2.389 1.388 1.00 0.00 C ATOM 262 CG LYS A 15 2.416 -3.812 1.766 1.00 0.00 C ATOM 263 CD LYS A 15 1.322 -4.792 1.377 1.00 0.00 C ATOM 264 CE LYS A 15 1.611 -6.205 1.868 1.00 0.00 C ATOM 265 NZ LYS A 15 2.834 -6.787 1.269 1.00 0.00 N ATOM 0 H LYS A 15 2.385 0.255 0.589 1.00 0.00 H new ATOM 0 HA LYS A 15 3.304 -1.455 2.828 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.074 -2.152 1.859 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.871 -2.346 0.310 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.347 -4.084 1.269 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.598 -3.871 2.839 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.371 -4.454 1.789 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.214 -4.801 0.292 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.715 -6.193 2.953 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.760 -6.845 1.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.970 -7.754 1.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.736 -6.812 0.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.657 -6.205 1.525 1.00 0.00 H new