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+ -173:sc=-0.00137 (180deg=-0.102) USER MOD ----------------------------------------------------------------- ATOM 59 N PHE A 4 3.812 -2.375 -1.462 1.00 0.00 N ATOM 60 CA PHE A 4 2.701 -3.247 -1.692 1.00 0.00 C ATOM 61 C PHE A 4 1.430 -2.466 -1.886 1.00 0.00 C ATOM 62 O PHE A 4 1.241 -1.396 -1.288 1.00 0.00 O ATOM 63 CB PHE A 4 2.571 -4.325 -0.607 1.00 0.00 C ATOM 64 CG PHE A 4 2.665 -3.827 0.812 1.00 0.00 C ATOM 65 CD1 PHE A 4 1.529 -3.582 1.551 1.00 0.00 C ATOM 66 CD2 PHE A 4 3.902 -3.608 1.403 1.00 0.00 C ATOM 67 CE1 PHE A 4 1.618 -3.128 2.849 1.00 0.00 C ATOM 68 CE2 PHE A 4 3.997 -3.154 2.695 1.00 0.00 C ATOM 69 CZ PHE A 4 2.852 -2.913 3.420 1.00 0.00 C ATOM 0 HA PHE A 4 2.894 -3.783 -2.621 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.614 -4.831 -0.734 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.350 -5.071 -0.765 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.558 -3.747 1.108 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.803 -3.798 0.838 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.720 -2.941 3.418 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.966 -2.987 3.141 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.922 -2.555 4.437 1.00 0.00 H new ATOM 79 N ARG A 5 0.582 -2.982 -2.735 1.00 0.00 N ATOM 80 CA ARG A 5 -0.653 -2.333 -3.074 1.00 0.00 C ATOM 81 C ARG A 5 -1.754 -2.746 -2.126 1.00 0.00 C ATOM 82 O ARG A 5 -2.167 -3.914 -2.105 1.00 0.00 O ATOM 83 CB ARG A 5 -1.040 -2.632 -4.535 1.00 0.00 C ATOM 84 CG ARG A 5 -2.411 -2.103 -4.956 1.00 0.00 C ATOM 85 CD ARG A 5 -2.669 -2.348 -6.438 1.00 0.00 C ATOM 86 NE ARG A 5 -4.017 -1.908 -6.860 1.00 0.00 N ATOM 87 CZ ARG A 5 -4.351 -1.544 -8.117 1.00 0.00 C ATOM 88 NH1 ARG A 5 -3.410 -1.425 -9.057 1.00 0.00 N ATOM 89 NH2 ARG A 5 -5.619 -1.280 -8.419 1.00 0.00 N ATOM 0 H ARG A 5 0.731 -3.871 -3.213 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.513 -1.257 -2.975 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.283 -2.203 -5.192 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.020 -3.711 -4.688 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.187 -2.588 -4.365 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.471 -1.035 -4.746 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.918 -1.821 -7.026 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.554 -3.410 -6.653 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.748 -1.877 -6.149 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.433 -1.609 -8.827 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.668 -1.150 -10.005 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.340 -1.352 -7.701 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.871 -1.005 -9.369 1.00 0.00 H new ATOM 103 N VAL A 6 -2.201 -1.823 -1.331 1.00 0.00 N ATOM 104 CA VAL A 6 -3.285 -2.078 -0.428 1.00 0.00 C ATOM 105 C VAL A 6 -4.480 -1.332 -0.940 1.00 0.00 C ATOM 106 O VAL A 6 -4.398 -0.138 -1.201 1.00 0.00 O ATOM 107 CB VAL A 6 -2.982 -1.615 1.027 1.00 0.00 C ATOM 108 CG1 VAL A 6 -4.143 -1.952 1.968 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.697 -2.233 1.539 1.00 0.00 C ATOM 0 H VAL A 6 -1.828 -0.875 -1.288 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.455 -3.154 -0.387 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.860 -0.532 1.007 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.903 -1.617 2.977 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.047 -1.450 1.625 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.306 -3.030 1.973 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.510 -1.892 2.557 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.787 -3.319 1.531 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.868 -1.933 0.898 1.00 0.00 H new ATOM 119 N CYS A 7 -5.547 -2.023 -1.134 1.00 0.00 N ATOM 120 CA CYS A 7 -6.758 -1.408 -1.550 1.00 0.00 C ATOM 121 C CYS A 7 -7.709 -1.449 -0.405 1.00 0.00 C ATOM 122 O CYS A 7 -8.153 -2.514 0.004 1.00 0.00 O ATOM 123 CB CYS A 7 -7.328 -2.101 -2.783 1.00 0.00 C ATOM 124 SG CYS A 7 -6.238 -2.023 -4.252 1.00 0.00 S ATOM 0 H CYS A 7 -5.605 -3.034 -1.008 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.577 -0.372 -1.837 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.522 -3.146 -2.542 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.288 -1.647 -3.031 1.00 0.00 H new ATOM 129 N TYR A 8 -7.963 -0.303 0.156 1.00 0.00 N ATOM 130 CA TYR A 8 -8.793 -0.185 1.310 1.00 0.00 C ATOM 131 C TYR A 8 -10.037 0.599 0.933 1.00 0.00 C ATOM 132 O TYR A 8 -9.952 1.798 0.634 1.00 0.00 O ATOM 133 CB TYR A 8 -8.013 0.538 2.412 1.00 0.00 C ATOM 134 CG TYR A 8 -8.591 0.364 3.795 1.00 0.00 C ATOM 135 CD1 TYR A 8 -9.576 1.205 4.285 1.00 0.00 C ATOM 136 CD2 TYR A 8 -8.148 -0.657 4.607 1.00 0.00 C ATOM 137 CE1 TYR A 8 -10.100 1.026 5.542 1.00 0.00 C ATOM 138 CE2 TYR A 8 -8.662 -0.845 5.864 1.00 0.00 C ATOM 139 CZ TYR A 8 -9.640 -0.002 6.329 1.00 0.00 C ATOM 140 OH TYR A 8 -10.169 -0.192 7.575 1.00 0.00 O ATOM 0 H TYR A 8 -7.593 0.585 -0.183 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.088 -1.168 1.677 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.985 0.175 2.412 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.976 1.602 2.177 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.938 2.015 3.669 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.379 -1.324 4.245 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.869 1.689 5.910 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.300 -1.651 6.484 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.736 -0.961 8.001 1.00 0.00 H new ATOM 150 N ARG A 9 -11.176 -0.092 0.891 1.00 0.00 N ATOM 151 CA ARG A 9 -12.487 0.484 0.516 1.00 0.00 C ATOM 152 C ARG A 9 -12.475 0.991 -0.925 1.00 0.00 C ATOM 153 O ARG A 9 -13.288 1.825 -1.319 1.00 0.00 O ATOM 154 CB ARG A 9 -12.915 1.604 1.479 1.00 0.00 C ATOM 155 CG ARG A 9 -13.123 1.148 2.910 1.00 0.00 C ATOM 156 CD ARG A 9 -13.605 2.282 3.794 1.00 0.00 C ATOM 157 NE ARG A 9 -14.914 2.804 3.371 1.00 0.00 N ATOM 158 CZ ARG A 9 -15.779 3.456 4.165 1.00 0.00 C ATOM 159 NH1 ARG A 9 -15.495 3.664 5.448 1.00 0.00 N ATOM 160 NH2 ARG A 9 -16.924 3.896 3.672 1.00 0.00 N ATOM 0 H ARG A 9 -11.225 -1.085 1.119 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.222 -0.317 0.592 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.158 2.388 1.466 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.841 2.048 1.113 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -13.849 0.336 2.931 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -12.188 0.750 3.305 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.672 1.933 4.824 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -12.872 3.089 3.777 1.00 0.00 H new ATOM 0 HE ARG A 9 -15.186 2.659 2.399 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -14.614 3.327 5.836 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -16.158 4.160 6.043 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -17.150 3.740 2.690 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -17.582 4.391 4.274 1.00 0.00 H new ATOM 174 N GLY A 10 -11.589 0.437 -1.717 1.00 0.00 N ATOM 175 CA GLY A 10 -11.447 0.841 -3.092 1.00 0.00 C ATOM 176 C GLY A 10 -10.273 1.772 -3.301 1.00 0.00 C ATOM 177 O GLY A 10 -9.829 1.970 -4.424 1.00 0.00 O ATOM 0 H GLY A 10 -10.950 -0.303 -1.427 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.322 -0.043 -3.717 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.362 1.335 -3.419 1.00 0.00 H new ATOM 181 N ILE A 11 -9.763 2.331 -2.223 1.00 0.00 N ATOM 182 CA ILE A 11 -8.622 3.228 -2.291 1.00 0.00 C ATOM 183 C ILE A 11 -7.359 2.397 -2.310 1.00 0.00 C ATOM 184 O ILE A 11 -7.019 1.760 -1.317 1.00 0.00 O ATOM 185 CB ILE A 11 -8.564 4.192 -1.064 1.00 0.00 C ATOM 186 CG1 ILE A 11 -9.863 5.009 -0.929 1.00 0.00 C ATOM 187 CG2 ILE A 11 -7.348 5.123 -1.143 1.00 0.00 C ATOM 188 CD1 ILE A 11 -10.179 5.894 -2.112 1.00 0.00 C ATOM 0 H ILE A 11 -10.123 2.180 -1.281 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.718 3.832 -3.193 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.460 3.574 -0.172 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -10.694 4.321 -0.775 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.794 5.630 -0.036 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.337 5.781 -0.274 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.435 4.528 -1.159 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.407 5.722 -2.052 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.110 6.430 -1.927 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -9.370 6.611 -2.257 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.285 5.281 -3.007 1.00 0.00 H new ATOM 200 N CYS A 12 -6.694 2.369 -3.421 1.00 0.00 N ATOM 201 CA CYS A 12 -5.483 1.605 -3.539 1.00 0.00 C ATOM 202 C CYS A 12 -4.290 2.513 -3.385 1.00 0.00 C ATOM 203 O CYS A 12 -4.178 3.540 -4.078 1.00 0.00 O ATOM 204 CB CYS A 12 -5.424 0.861 -4.875 1.00 0.00 C ATOM 205 SG CYS A 12 -6.806 -0.305 -5.173 1.00 0.00 S ATOM 0 H CYS A 12 -6.968 2.868 -4.267 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.468 0.858 -2.745 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.406 1.594 -5.682 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.485 0.309 -4.925 1.00 0.00 H new ATOM 210 N TYR A 13 -3.438 2.172 -2.468 1.00 0.00 N ATOM 211 CA TYR A 13 -2.249 2.927 -2.206 1.00 0.00 C ATOM 212 C TYR A 13 -1.062 2.006 -2.121 1.00 0.00 C ATOM 213 O TYR A 13 -1.220 0.791 -1.911 1.00 0.00 O ATOM 214 CB TYR A 13 -2.396 3.750 -0.916 1.00 0.00 C ATOM 215 CG TYR A 13 -2.693 2.954 0.352 1.00 0.00 C ATOM 216 CD1 TYR A 13 -1.669 2.522 1.190 1.00 0.00 C ATOM 217 CD2 TYR A 13 -4.002 2.665 0.722 1.00 0.00 C ATOM 218 CE1 TYR A 13 -1.945 1.826 2.348 1.00 0.00 C ATOM 219 CE2 TYR A 13 -4.282 1.967 1.875 1.00 0.00 C ATOM 220 CZ TYR A 13 -3.252 1.552 2.687 1.00 0.00 C ATOM 221 OH TYR A 13 -3.529 0.859 3.839 1.00 0.00 O ATOM 0 H TYR A 13 -3.549 1.351 -1.872 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.091 3.624 -3.029 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.476 4.314 -0.761 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.195 4.477 -1.061 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.643 2.735 0.929 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.815 2.995 0.092 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.139 1.497 2.987 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.305 1.746 2.141 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.499 0.751 3.931 1.00 0.00 H new ATOM 231 N ARG A 14 0.111 2.557 -2.289 1.00 0.00 N ATOM 232 CA ARG A 14 1.314 1.782 -2.216 1.00 0.00 C ATOM 233 C ARG A 14 1.970 2.045 -0.895 1.00 0.00 C ATOM 234 O ARG A 14 2.351 3.182 -0.587 1.00 0.00 O ATOM 235 CB ARG A 14 2.282 2.133 -3.342 1.00 0.00 C ATOM 236 CG ARG A 14 1.683 2.063 -4.728 1.00 0.00 C ATOM 237 CD ARG A 14 2.740 2.282 -5.791 1.00 0.00 C ATOM 238 NE ARG A 14 3.672 1.154 -5.879 1.00 0.00 N ATOM 239 CZ ARG A 14 4.980 1.237 -6.162 1.00 0.00 C ATOM 240 NH1 ARG A 14 5.601 2.419 -6.206 1.00 0.00 N ATOM 241 NH2 ARG A 14 5.666 0.128 -6.355 1.00 0.00 N ATOM 0 H ARG A 14 0.256 3.549 -2.479 1.00 0.00 H new ATOM 0 HA ARG A 14 1.055 0.728 -2.319 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.664 3.140 -3.175 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.136 1.457 -3.294 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.211 1.092 -4.875 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.901 2.816 -4.828 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.257 2.430 -6.757 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.294 3.194 -5.569 1.00 0.00 H new ATOM 0 HE ARG A 14 3.292 0.223 -5.710 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.079 3.276 -6.023 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.597 2.464 -6.423 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.201 -0.777 -6.288 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.662 0.175 -6.571 1.00 0.00 H new ATOM 255 N LYS A 15 2.076 1.042 -0.102 1.00 0.00 N ATOM 256 CA LYS A 15 2.701 1.188 1.169 1.00 0.00 C ATOM 257 C LYS A 15 4.094 0.601 1.049 1.00 0.00 C ATOM 258 O LYS A 15 4.248 -0.548 0.643 1.00 0.00 O ATOM 259 CB LYS A 15 1.867 0.491 2.244 1.00 0.00 C ATOM 260 CG LYS A 15 2.156 0.989 3.640 1.00 0.00 C ATOM 261 CD LYS A 15 1.251 0.352 4.676 1.00 0.00 C ATOM 262 CE LYS A 15 1.413 1.029 6.032 1.00 0.00 C ATOM 263 NZ LYS A 15 2.799 0.976 6.531 1.00 0.00 N ATOM 0 H LYS A 15 1.737 0.103 -0.309 1.00 0.00 H new ATOM 0 HA LYS A 15 2.774 2.234 1.466 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.809 0.637 2.025 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.056 -0.582 2.202 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.196 0.779 3.890 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.033 2.072 3.670 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.213 0.424 4.351 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.484 -0.709 4.765 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.099 2.070 5.954 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.752 0.550 6.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.832 1.343 7.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.134 -0.008 6.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.410 1.556 5.921 1.00 0.00 H new