USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, 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 9 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0284) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 75 N ARG A 5 -4.236 0.743 0.027 1.00 0.00 N ATOM 76 CA ARG A 5 -3.393 -0.444 -0.048 1.00 0.00 C ATOM 77 C ARG A 5 -2.323 -0.276 -1.128 1.00 0.00 C ATOM 78 O ARG A 5 -1.255 -0.876 -1.051 1.00 0.00 O ATOM 79 CB ARG A 5 -4.234 -1.683 -0.367 1.00 0.00 C ATOM 80 CG ARG A 5 -5.229 -2.081 0.717 1.00 0.00 C ATOM 81 CD ARG A 5 -4.550 -2.746 1.907 1.00 0.00 C ATOM 82 NE ARG A 5 -4.013 -1.779 2.865 1.00 0.00 N ATOM 83 CZ ARG A 5 -3.009 -2.039 3.705 1.00 0.00 C ATOM 84 NH1 ARG A 5 -2.350 -3.188 3.629 1.00 0.00 N1+ ATOM 85 NH2 ARG A 5 -2.653 -1.137 4.609 1.00 0.00 N ATOM 0 HA ARG A 5 -2.912 -0.573 0.922 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.780 -1.505 -1.293 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.563 -2.522 -0.549 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.767 -1.196 1.056 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.969 -2.762 0.296 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.266 -3.393 2.413 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.742 -3.384 1.549 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.432 -0.849 2.892 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.610 -3.879 2.925 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.584 -3.380 4.274 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.146 -0.246 4.662 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.886 -1.334 5.252 1.00 0.00 H new ATOM 99 N ILE A 6 -2.619 0.550 -2.129 1.00 0.00 N ATOM 100 CA ILE A 6 -1.693 0.784 -3.232 1.00 0.00 C ATOM 101 C ILE A 6 -0.539 1.676 -2.784 1.00 0.00 C ATOM 102 O ILE A 6 0.595 1.513 -3.225 1.00 0.00 O ATOM 103 CB ILE A 6 -2.399 1.424 -4.434 1.00 0.00 C ATOM 104 CG1 ILE A 6 -3.624 0.586 -4.806 1.00 0.00 C ATOM 105 CG2 ILE A 6 -1.429 1.557 -5.605 1.00 0.00 C ATOM 106 CD1 ILE A 6 -3.817 0.438 -6.286 1.00 0.00 C ATOM 0 H ILE A 6 -3.495 1.069 -2.198 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.303 -0.186 -3.539 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.736 2.428 -4.175 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -3.528 -0.403 -4.359 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.514 1.045 -4.375 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -1.942 2.013 -6.452 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.587 2.184 -5.311 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.065 0.570 -5.890 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.703 -0.167 -6.479 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.945 1.422 -6.736 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.944 -0.049 -6.720 1.00 0.00 H new ATOM 118 N ILE A 7 -0.830 2.618 -1.895 1.00 0.00 N ATOM 119 CA ILE A 7 0.219 3.428 -1.287 1.00 0.00 C ATOM 120 C ILE A 7 1.100 2.527 -0.434 1.00 0.00 C ATOM 121 O ILE A 7 2.324 2.628 -0.451 1.00 0.00 O ATOM 122 CB ILE A 7 -0.347 4.587 -0.422 1.00 0.00 C ATOM 123 CG1 ILE A 7 -0.959 5.688 -1.298 1.00 0.00 C ATOM 124 CG2 ILE A 7 0.738 5.179 0.469 1.00 0.00 C ATOM 125 CD1 ILE A 7 -2.276 5.314 -1.940 1.00 0.00 C ATOM 0 H ILE A 7 -1.775 2.839 -1.581 1.00 0.00 H new ATOM 0 HA ILE A 7 0.797 3.887 -2.089 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.133 4.170 0.208 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.106 6.580 -0.690 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.248 5.950 -2.082 1.00 0.00 H new ATOM 0 HG21 ILE A 7 0.317 5.989 1.065 1.00 0.00 H new ATOM 0 HG22 ILE A 7 1.127 4.405 1.131 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.546 5.567 -0.151 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.638 6.148 -2.541 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.135 4.442 -2.578 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.006 5.082 -1.164 1.00 0.00 H new ATOM 137 N ARG A 8 0.459 1.613 0.280 1.00 0.00 N ATOM 138 CA ARG A 8 1.171 0.622 1.071 1.00 0.00 C ATOM 139 C ARG A 8 1.956 -0.312 0.161 1.00 0.00 C ATOM 140 O ARG A 8 2.960 -0.891 0.567 1.00 0.00 O ATOM 141 CB ARG A 8 0.186 -0.182 1.913 1.00 0.00 C ATOM 142 CG ARG A 8 -0.682 0.680 2.809 1.00 0.00 C ATOM 143 CD ARG A 8 0.158 1.482 3.788 1.00 0.00 C ATOM 144 NE ARG A 8 1.014 0.626 4.607 1.00 0.00 N ATOM 145 CZ ARG A 8 1.970 1.084 5.413 1.00 0.00 C ATOM 146 NH1 ARG A 8 2.199 2.387 5.503 1.00 0.00 N1+ ATOM 147 NH2 ARG A 8 2.703 0.235 6.119 1.00 0.00 N ATOM 0 H ARG A 8 -0.557 1.538 0.327 1.00 0.00 H new ATOM 0 HA ARG A 8 1.867 1.138 1.733 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -0.454 -0.766 1.252 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.739 -0.891 2.529 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.278 1.358 2.198 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.380 0.049 3.358 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.776 2.192 3.238 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.498 2.064 4.435 1.00 0.00 H new ATOM 0 HE ARG A 8 0.871 -0.383 4.558 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.642 3.042 4.954 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.932 2.734 6.121 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.535 -0.768 6.045 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.435 0.585 6.737 1.00 0.00 H new ATOM 161 N LYS A 9 1.484 -0.446 -1.072 1.00 0.00 N ATOM 162 CA LYS A 9 2.159 -1.250 -2.078 1.00 0.00 C ATOM 163 C LYS A 9 3.501 -0.627 -2.412 1.00 0.00 C ATOM 164 O LYS A 9 4.504 -1.319 -2.595 1.00 0.00 O ATOM 165 CB LYS A 9 1.314 -1.339 -3.340 1.00 0.00 C ATOM 166 CG LYS A 9 1.713 -2.482 -4.243 1.00 0.00 C ATOM 167 CD LYS A 9 1.627 -3.798 -3.504 1.00 0.00 C ATOM 168 CE LYS A 9 1.796 -4.980 -4.445 1.00 0.00 C ATOM 169 NZ LYS A 9 3.113 -4.966 -5.134 1.00 0.00 N1+ ATOM 0 H LYS A 9 0.626 -0.002 -1.400 1.00 0.00 H new ATOM 0 HA LYS A 9 2.309 -2.254 -1.681 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.267 -1.453 -3.061 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.397 -0.403 -3.892 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.062 -2.506 -5.117 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.729 -2.328 -4.606 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.396 -3.834 -2.732 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.664 -3.870 -2.998 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.692 -5.908 -3.882 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.999 -4.967 -5.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.225 -5.840 -5.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.163 -4.146 -5.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.874 -4.902 -4.428 1.00 0.00 H new ATOM 183 N PHE A 10 3.502 0.693 -2.492 1.00 0.00 N ATOM 184 CA PHE A 10 4.720 1.447 -2.714 1.00 0.00 C ATOM 185 C PHE A 10 5.665 1.220 -1.547 1.00 0.00 C ATOM 186 O PHE A 10 6.860 1.030 -1.727 1.00 0.00 O ATOM 187 CB PHE A 10 4.404 2.937 -2.845 1.00 0.00 C ATOM 188 CG PHE A 10 3.377 3.264 -3.896 1.00 0.00 C ATOM 189 CD1 PHE A 10 3.176 2.430 -4.987 1.00 0.00 C ATOM 190 CD2 PHE A 10 2.618 4.416 -3.792 1.00 0.00 C ATOM 191 CE1 PHE A 10 2.236 2.742 -5.950 1.00 0.00 C ATOM 192 CE2 PHE A 10 1.676 4.732 -4.751 1.00 0.00 C ATOM 193 CZ PHE A 10 1.484 3.894 -5.832 1.00 0.00 C ATOM 0 H PHE A 10 2.663 1.267 -2.405 1.00 0.00 H new ATOM 0 HA PHE A 10 5.190 1.110 -3.638 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.052 3.307 -1.882 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.325 3.473 -3.075 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.761 1.527 -5.084 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.764 5.077 -2.950 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.089 2.085 -6.795 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.090 5.634 -4.656 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.748 4.139 -6.583 1.00 0.00 H new ATOM 203 N ILE A 11 5.096 1.215 -0.351 1.00 0.00 N ATOM 204 CA ILE A 11 5.854 1.003 0.879 1.00 0.00 C ATOM 205 C ILE A 11 6.447 -0.391 0.910 1.00 0.00 C ATOM 206 O ILE A 11 7.590 -0.575 1.326 1.00 0.00 O ATOM 207 CB ILE A 11 4.979 1.256 2.133 1.00 0.00 C ATOM 208 CG1 ILE A 11 4.920 2.753 2.436 1.00 0.00 C ATOM 209 CG2 ILE A 11 5.524 0.511 3.333 1.00 0.00 C ATOM 210 CD1 ILE A 11 4.783 3.602 1.201 1.00 0.00 C ATOM 0 H ILE A 11 4.097 1.357 -0.203 1.00 0.00 H new ATOM 0 HA ILE A 11 6.671 1.725 0.894 1.00 0.00 H new ATOM 0 HB ILE A 11 3.974 0.888 1.927 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.078 2.950 3.100 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.823 3.045 2.971 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.892 0.705 4.200 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.534 -0.559 3.124 1.00 0.00 H new ATOM 0 HG23 ILE A 11 6.539 0.849 3.541 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.747 4.654 1.485 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.638 3.432 0.546 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.865 3.336 0.676 1.00 0.00 H new ATOM 222 N LYS A 12 5.688 -1.360 0.420 1.00 0.00 N ATOM 223 CA LYS A 12 6.162 -2.738 0.374 1.00 0.00 C ATOM 224 C LYS A 12 7.390 -2.843 -0.523 1.00 0.00 C ATOM 225 O LYS A 12 8.230 -3.724 -0.344 1.00 0.00 O ATOM 226 CB LYS A 12 5.061 -3.680 -0.117 1.00 0.00 C ATOM 227 CG LYS A 12 3.931 -3.861 0.882 1.00 0.00 C ATOM 228 CD LYS A 12 2.840 -4.764 0.335 1.00 0.00 C ATOM 229 CE LYS A 12 1.731 -4.972 1.352 1.00 0.00 C ATOM 230 NZ LYS A 12 0.635 -5.813 0.811 1.00 0.00 N1+ ATOM 0 H LYS A 12 4.747 -1.221 0.051 1.00 0.00 H new ATOM 0 HA LYS A 12 6.437 -3.038 1.385 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.652 -3.293 -1.050 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.498 -4.653 -0.340 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.326 -4.285 1.806 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.507 -2.889 1.133 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.425 -4.327 -0.573 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.268 -5.728 0.059 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.142 -5.442 2.246 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.330 -4.005 1.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.102 -5.931 1.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.226 -5.353 -0.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.012 -6.745 0.545 1.00 0.00 H new