USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 94 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 10 HIS : no HD1:sc= 0 X(o=0,f=-0.05) USER MOD Single : A 12 GLN : amide:sc= -0.584 X(o=-0.58,f=-0.53) USER MOD Single : A 14 LYS NZ :NH3+ -165:sc= -0.0111 (180deg=-0.166) USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.064) USER MOD ----------------------------------------------------------------- ATOM 101 N PHE A 8 -7.290 1.762 0.892 1.00 0.00 N ATOM 102 CA PHE A 8 -6.171 2.264 1.651 1.00 0.00 C ATOM 103 C PHE A 8 -5.030 1.276 1.542 1.00 0.00 C ATOM 104 O PHE A 8 -3.896 1.583 1.903 1.00 0.00 O ATOM 105 CB PHE A 8 -6.551 2.491 3.140 1.00 0.00 C ATOM 106 CG PHE A 8 -5.572 3.398 3.847 1.00 0.00 C ATOM 107 CD1 PHE A 8 -5.334 4.703 3.378 1.00 0.00 C ATOM 108 CD2 PHE A 8 -4.890 2.961 4.996 1.00 0.00 C ATOM 109 CE1 PHE A 8 -4.425 5.543 4.031 1.00 0.00 C ATOM 110 CE2 PHE A 8 -3.982 3.799 5.653 1.00 0.00 C ATOM 111 CZ PHE A 8 -3.745 5.090 5.167 1.00 0.00 C ATOM 0 HA PHE A 8 -5.870 3.229 1.244 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -7.550 2.923 3.196 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -6.590 1.530 3.654 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.859 5.060 2.504 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.069 1.966 5.376 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -4.248 6.541 3.658 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.465 3.450 6.534 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.039 5.735 5.668 1.00 0.00 H new ATOM 121 N GLY A 9 -5.312 0.068 0.991 1.00 0.00 N ATOM 122 CA GLY A 9 -4.333 -0.952 0.708 1.00 0.00 C ATOM 123 C GLY A 9 -3.645 -0.704 -0.604 1.00 0.00 C ATOM 124 O GLY A 9 -2.739 -1.446 -0.974 1.00 0.00 O ATOM 0 H GLY A 9 -6.260 -0.207 0.733 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.594 -0.980 1.508 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.818 -1.928 0.687 1.00 0.00 H new ATOM 128 N HIS A 10 -4.052 0.366 -1.329 1.00 0.00 N ATOM 129 CA HIS A 10 -3.383 0.855 -2.509 1.00 0.00 C ATOM 130 C HIS A 10 -2.310 1.805 -2.052 1.00 0.00 C ATOM 131 O HIS A 10 -1.206 1.797 -2.589 1.00 0.00 O ATOM 132 CB HIS A 10 -4.350 1.596 -3.465 1.00 0.00 C ATOM 133 CG HIS A 10 -3.689 2.160 -4.697 1.00 0.00 C ATOM 134 ND1 HIS A 10 -3.181 3.440 -4.791 1.00 0.00 N ATOM 135 CD2 HIS A 10 -3.412 1.565 -5.889 1.00 0.00 C ATOM 136 CE1 HIS A 10 -2.630 3.552 -6.026 1.00 0.00 C ATOM 137 NE2 HIS A 10 -2.744 2.440 -6.727 1.00 0.00 N ATOM 0 H HIS A 10 -4.878 0.911 -1.084 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.972 0.010 -3.062 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.138 0.908 -3.772 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.830 2.408 -2.920 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.677 0.550 -6.145 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.153 4.449 -6.393 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -2.413 2.264 -7.676 1.00 0.00 H new ATOM 145 N ILE A 11 -2.621 2.625 -1.016 1.00 0.00 N ATOM 146 CA ILE A 11 -1.747 3.615 -0.415 1.00 0.00 C ATOM 147 C ILE A 11 -0.629 2.901 0.319 1.00 0.00 C ATOM 148 O ILE A 11 0.479 3.422 0.425 1.00 0.00 O ATOM 149 CB ILE A 11 -2.526 4.584 0.491 1.00 0.00 C ATOM 150 CG1 ILE A 11 -3.254 5.681 -0.337 1.00 0.00 C ATOM 151 CG2 ILE A 11 -1.619 5.279 1.537 1.00 0.00 C ATOM 152 CD1 ILE A 11 -4.420 5.216 -1.215 1.00 0.00 C ATOM 0 H ILE A 11 -3.537 2.597 -0.569 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.307 4.235 -1.196 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.258 3.969 1.014 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.628 6.437 0.353 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.519 6.169 -0.977 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.219 5.952 2.150 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.154 4.526 2.173 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.844 5.849 1.025 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.844 6.072 -1.741 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.061 4.486 -1.940 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.187 4.759 -0.590 1.00 0.00 H new ATOM 164 N GLN A 12 -0.886 1.651 0.783 1.00 0.00 N ATOM 165 CA GLN A 12 0.070 0.768 1.414 1.00 0.00 C ATOM 166 C GLN A 12 1.244 0.492 0.506 1.00 0.00 C ATOM 167 O GLN A 12 2.386 0.491 0.956 1.00 0.00 O ATOM 168 CB GLN A 12 -0.613 -0.570 1.800 1.00 0.00 C ATOM 169 CG GLN A 12 0.164 -1.502 2.758 1.00 0.00 C ATOM 170 CD GLN A 12 1.304 -2.273 2.073 1.00 0.00 C ATOM 171 OE1 GLN A 12 2.463 -2.181 2.492 1.00 0.00 O ATOM 172 NE2 GLN A 12 0.952 -3.055 1.008 1.00 0.00 N ATOM 0 H GLN A 12 -1.814 1.233 0.714 1.00 0.00 H new ATOM 0 HA GLN A 12 0.439 1.263 2.312 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.575 -0.340 2.257 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.820 -1.122 0.883 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.576 -0.909 3.574 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.531 -2.215 3.202 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -0.021 -3.094 0.704 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.662 -3.599 0.518 1.00 0.00 H new ATOM 181 N VAL A 13 0.973 0.280 -0.807 1.00 0.00 N ATOM 182 CA VAL A 13 1.943 -0.094 -1.815 1.00 0.00 C ATOM 183 C VAL A 13 2.881 1.045 -2.130 1.00 0.00 C ATOM 184 O VAL A 13 4.044 0.830 -2.463 1.00 0.00 O ATOM 185 CB VAL A 13 1.266 -0.601 -3.089 1.00 0.00 C ATOM 186 CG1 VAL A 13 2.300 -1.065 -4.139 1.00 0.00 C ATOM 187 CG2 VAL A 13 0.321 -1.763 -2.711 1.00 0.00 C ATOM 0 H VAL A 13 0.031 0.374 -1.186 1.00 0.00 H new ATOM 0 HA VAL A 13 2.532 -0.912 -1.400 1.00 0.00 H new ATOM 0 HB VAL A 13 0.700 0.215 -3.539 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.781 -1.418 -5.030 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.949 -0.230 -4.404 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.901 -1.874 -3.725 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.171 -2.138 -3.608 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.897 -2.566 -2.251 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.431 -1.406 -2.007 1.00 0.00 H new ATOM 197 N LYS A 14 2.400 2.297 -1.987 1.00 0.00 N ATOM 198 CA LYS A 14 3.174 3.496 -2.247 1.00 0.00 C ATOM 199 C LYS A 14 4.211 3.680 -1.165 1.00 0.00 C ATOM 200 O LYS A 14 5.338 4.075 -1.456 1.00 0.00 O ATOM 201 CB LYS A 14 2.325 4.793 -2.323 1.00 0.00 C ATOM 202 CG LYS A 14 1.679 5.105 -3.692 1.00 0.00 C ATOM 203 CD LYS A 14 0.485 4.225 -4.103 1.00 0.00 C ATOM 204 CE LYS A 14 0.824 3.015 -4.991 1.00 0.00 C ATOM 205 NZ LYS A 14 1.328 3.440 -6.317 1.00 0.00 N ATOM 0 H LYS A 14 1.446 2.490 -1.682 1.00 0.00 H new ATOM 0 HA LYS A 14 3.629 3.345 -3.226 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.533 4.729 -1.577 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.959 5.635 -2.043 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.351 6.144 -3.686 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.448 5.018 -4.460 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.005 3.863 -3.199 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.238 4.848 -4.630 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.574 2.398 -4.496 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.064 2.396 -5.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.306 2.632 -6.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.727 4.203 -6.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.305 3.783 -6.223 1.00 0.00 H new ATOM 219 N VAL A 15 3.848 3.375 0.104 1.00 0.00 N ATOM 220 CA VAL A 15 4.703 3.497 1.267 1.00 0.00 C ATOM 221 C VAL A 15 5.717 2.371 1.273 1.00 0.00 C ATOM 222 O VAL A 15 6.845 2.544 1.735 1.00 0.00 O ATOM 223 CB VAL A 15 3.881 3.491 2.556 1.00 0.00 C ATOM 224 CG1 VAL A 15 4.778 3.542 3.813 1.00 0.00 C ATOM 225 CG2 VAL A 15 2.929 4.708 2.530 1.00 0.00 C ATOM 0 H VAL A 15 2.917 3.027 0.334 1.00 0.00 H new ATOM 0 HA VAL A 15 5.229 4.450 1.216 1.00 0.00 H new ATOM 0 HB VAL A 15 3.315 2.561 2.608 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.153 3.536 4.706 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.437 2.674 3.825 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.377 4.452 3.796 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.332 4.723 3.442 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.513 5.626 2.464 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.269 4.635 1.666 1.00 0.00 H new ATOM 235 N PHE A 16 5.336 1.195 0.721 1.00 0.00 N ATOM 236 CA PHE A 16 6.134 -0.009 0.656 1.00 0.00 C ATOM 237 C PHE A 16 7.302 0.192 -0.285 1.00 0.00 C ATOM 238 O PHE A 16 8.426 -0.209 0.012 1.00 0.00 O ATOM 239 CB PHE A 16 5.250 -1.190 0.158 1.00 0.00 C ATOM 240 CG PHE A 16 5.842 -2.560 0.373 1.00 0.00 C ATOM 241 CD1 PHE A 16 6.244 -2.982 1.653 1.00 0.00 C ATOM 242 CD2 PHE A 16 5.915 -3.472 -0.695 1.00 0.00 C ATOM 243 CE1 PHE A 16 6.717 -4.284 1.859 1.00 0.00 C ATOM 244 CE2 PHE A 16 6.387 -4.776 -0.492 1.00 0.00 C ATOM 245 CZ PHE A 16 6.789 -5.182 0.785 1.00 0.00 C ATOM 0 H PHE A 16 4.417 1.075 0.294 1.00 0.00 H new ATOM 0 HA PHE A 16 6.519 -0.238 1.649 1.00 0.00 H new ATOM 0 HB2 PHE A 16 4.286 -1.143 0.665 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.057 -1.057 -0.906 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.187 -2.296 2.485 1.00 0.00 H new ATOM 0 HD2 PHE A 16 5.604 -3.164 -1.682 1.00 0.00 H new ATOM 0 HE1 PHE A 16 7.026 -4.596 2.846 1.00 0.00 H new ATOM 0 HE2 PHE A 16 6.440 -5.467 -1.321 1.00 0.00 H new ATOM 0 HZ PHE A 16 7.154 -6.186 0.943 1.00 0.00 H new ATOM 255 N ASN A 17 7.041 0.853 -1.438 1.00 0.00 N ATOM 256 CA ASN A 17 8.004 1.106 -2.486 1.00 0.00 C ATOM 257 C ASN A 17 8.912 2.248 -2.102 1.00 0.00 C ATOM 258 O ASN A 17 10.080 2.269 -2.486 1.00 0.00 O ATOM 259 CB ASN A 17 7.327 1.494 -3.827 1.00 0.00 C ATOM 260 CG ASN A 17 6.480 0.338 -4.384 1.00 0.00 C ATOM 261 OD1 ASN A 17 6.529 -0.801 -3.907 1.00 0.00 O ATOM 262 ND2 ASN A 17 5.674 0.664 -5.441 1.00 0.00 N ATOM 0 H ASN A 17 6.117 1.229 -1.651 1.00 0.00 H new ATOM 0 HA ASN A 17 8.562 0.179 -2.614 1.00 0.00 H new ATOM 0 HB2 ASN A 17 6.696 2.370 -3.677 1.00 0.00 H new ATOM 0 HB3 ASN A 17 8.090 1.771 -4.554 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.081 -0.047 -5.868 1.00 0.00 H new ATOM 0 HD22 ASN A 17 5.667 1.618 -5.801 1.00 0.00 H new ATOM 269 N HIS A 18 8.382 3.224 -1.322 1.00 0.00 N ATOM 270 CA HIS A 18 9.087 4.409 -0.886 1.00 0.00 C ATOM 271 C HIS A 18 10.114 4.056 0.158 1.00 0.00 C ATOM 272 O HIS A 18 11.199 4.637 0.190 1.00 0.00 O ATOM 273 CB HIS A 18 8.110 5.464 -0.303 1.00 0.00 C ATOM 274 CG HIS A 18 8.740 6.779 0.080 1.00 0.00 C ATOM 275 ND1 HIS A 18 9.319 7.046 1.304 1.00 0.00 N ATOM 276 CD2 HIS A 18 8.879 7.919 -0.650 1.00 0.00 C ATOM 277 CE1 HIS A 18 9.774 8.323 1.251 1.00 0.00 C ATOM 278 NE2 HIS A 18 9.531 8.894 0.085 1.00 0.00 N ATOM 0 H HIS A 18 7.422 3.186 -0.980 1.00 0.00 H new ATOM 0 HA HIS A 18 9.582 4.834 -1.759 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.326 5.655 -1.036 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.627 5.041 0.577 1.00 0.00 H new ATOM 0 HD2 HIS A 18 8.529 8.046 -1.664 1.00 0.00 H new ATOM 0 HE1 HIS A 18 10.278 8.817 2.069 1.00 0.00 H new ATOM 0 HE2 HIS A 18 9.770 9.841 -0.208 1.00 0.00 H new ATOM 286 N GLY A 19 9.792 3.064 1.024 1.00 0.00 N ATOM 287 CA GLY A 19 10.662 2.596 2.076 1.00 0.00 C ATOM 288 C GLY A 19 11.767 1.730 1.540 1.00 0.00 C ATOM 289 O GLY A 19 12.774 1.532 2.218 1.00 0.00 O ATOM 0 H GLY A 19 8.899 2.572 0.991 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.091 3.450 2.600 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.080 2.033 2.806 1.00 0.00 H new