USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 72 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 5 GLN : amide:sc=-0.00528 X(o=-0.0053,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 56 N GLU A 4 -8.522 -7.833 -0.118 1.00 0.00 N ATOM 57 CA GLU A 4 -7.081 -8.038 -0.010 1.00 0.00 C ATOM 58 C GLU A 4 -6.323 -7.115 -0.958 1.00 0.00 C ATOM 59 O GLU A 4 -5.263 -6.591 -0.615 1.00 0.00 O ATOM 60 CB GLU A 4 -6.729 -9.497 -0.311 1.00 0.00 C ATOM 61 CG GLU A 4 -5.610 -10.045 0.559 1.00 0.00 C ATOM 62 CD GLU A 4 -5.127 -11.406 0.098 1.00 0.00 C ATOM 63 OE1 GLU A 4 -5.975 -12.236 -0.292 1.00 0.00 O ATOM 64 OE2 GLU A 4 -3.901 -11.642 0.129 1.00 0.00 O ATOM 0 HA GLU A 4 -6.783 -7.801 1.011 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.618 -10.112 -0.175 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.439 -9.583 -1.358 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.774 -9.346 0.553 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.958 -10.117 1.590 1.00 0.00 H new ATOM 71 N GLN A 5 -6.871 -6.921 -2.152 1.00 0.00 N ATOM 72 CA GLN A 5 -6.247 -6.062 -3.150 1.00 0.00 C ATOM 73 C GLN A 5 -6.212 -4.611 -2.679 1.00 0.00 C ATOM 74 O GLN A 5 -5.257 -3.884 -2.950 1.00 0.00 O ATOM 75 CB GLN A 5 -6.995 -6.160 -4.481 1.00 0.00 C ATOM 76 CG GLN A 5 -7.094 -7.578 -5.019 1.00 0.00 C ATOM 77 CD GLN A 5 -5.754 -8.127 -5.468 1.00 0.00 C ATOM 78 OE1 GLN A 5 -4.975 -7.435 -6.123 1.00 0.00 O ATOM 79 NE2 GLN A 5 -5.481 -9.378 -5.118 1.00 0.00 N ATOM 0 H GLN A 5 -7.747 -7.348 -2.452 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.221 -6.403 -3.292 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.000 -5.757 -4.354 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.492 -5.535 -5.218 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.508 -8.227 -4.247 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.789 -7.596 -5.858 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.157 -9.915 -4.574 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.595 -9.803 -5.393 1.00 0.00 H new ATOM 88 N ARG A 6 -7.259 -4.197 -1.974 1.00 0.00 N ATOM 89 CA ARG A 6 -7.347 -2.833 -1.467 1.00 0.00 C ATOM 90 C ARG A 6 -6.191 -2.529 -0.522 1.00 0.00 C ATOM 91 O ARG A 6 -5.552 -1.482 -0.622 1.00 0.00 O ATOM 92 CB ARG A 6 -8.680 -2.617 -0.749 1.00 0.00 C ATOM 93 CG ARG A 6 -9.187 -1.186 -0.824 1.00 0.00 C ATOM 94 CD ARG A 6 -10.063 -0.839 0.370 1.00 0.00 C ATOM 95 NE ARG A 6 -9.719 0.459 0.943 1.00 0.00 N ATOM 96 CZ ARG A 6 -10.090 1.624 0.417 1.00 0.00 C ATOM 97 NH1 ARG A 6 -10.817 1.657 -0.694 1.00 0.00 N ATOM 98 NH2 ARG A 6 -9.735 2.760 1.002 1.00 0.00 N ATOM 0 H ARG A 6 -8.058 -4.786 -1.741 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.287 -2.152 -2.316 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.428 -3.282 -1.181 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.569 -2.900 0.298 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.340 -0.501 -0.866 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.754 -1.048 -1.744 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -11.109 -0.834 0.063 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.959 -1.611 1.133 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.161 0.474 1.797 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.094 0.787 -1.148 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.099 2.553 -1.093 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.177 2.741 1.856 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.020 3.652 0.598 1.00 0.00 H new ATOM 112 N ALA A 7 -5.929 -3.453 0.394 1.00 0.00 N ATOM 113 CA ALA A 7 -4.848 -3.291 1.360 1.00 0.00 C ATOM 114 C ALA A 7 -3.515 -3.057 0.657 1.00 0.00 C ATOM 115 O ALA A 7 -2.633 -2.378 1.184 1.00 0.00 O ATOM 116 CB ALA A 7 -4.763 -4.510 2.265 1.00 0.00 C ATOM 0 H ALA A 7 -6.451 -4.324 0.489 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.066 -2.414 1.970 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.952 -4.376 2.981 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.704 -4.631 2.801 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.572 -5.398 1.662 1.00 0.00 H new ATOM 122 N ILE A 8 -3.377 -3.624 -0.538 1.00 0.00 N ATOM 123 CA ILE A 8 -2.154 -3.479 -1.317 1.00 0.00 C ATOM 124 C ILE A 8 -2.051 -2.087 -1.926 1.00 0.00 C ATOM 125 O ILE A 8 -1.066 -1.377 -1.720 1.00 0.00 O ATOM 126 CB ILE A 8 -2.088 -4.528 -2.444 1.00 0.00 C ATOM 127 CG1 ILE A 8 -2.308 -5.930 -1.874 1.00 0.00 C ATOM 128 CG2 ILE A 8 -0.754 -4.445 -3.171 1.00 0.00 C ATOM 129 CD1 ILE A 8 -1.199 -6.393 -0.955 1.00 0.00 C ATOM 0 H ILE A 8 -4.098 -4.188 -0.987 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.319 -3.632 -0.633 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.880 -4.320 -3.163 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.251 -5.947 -1.328 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.404 -6.637 -2.698 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.724 -5.193 -3.964 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.637 -3.452 -3.605 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.057 -4.631 -2.466 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.424 -7.395 -0.589 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.256 -6.409 -1.502 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.117 -5.709 -0.111 1.00 0.00 H new ATOM 141 N ARG A 9 -3.074 -1.706 -2.681 1.00 0.00 N ATOM 142 CA ARG A 9 -3.110 -0.400 -3.331 1.00 0.00 C ATOM 143 C ARG A 9 -2.826 0.722 -2.335 1.00 0.00 C ATOM 144 O ARG A 9 -2.174 1.711 -2.671 1.00 0.00 O ATOM 145 CB ARG A 9 -4.472 -0.178 -3.993 1.00 0.00 C ATOM 146 CG ARG A 9 -4.524 -0.633 -5.443 1.00 0.00 C ATOM 147 CD ARG A 9 -5.765 -1.466 -5.726 1.00 0.00 C ATOM 148 NE ARG A 9 -6.788 -0.701 -6.435 1.00 0.00 N ATOM 149 CZ ARG A 9 -7.961 -1.204 -6.813 1.00 0.00 C ATOM 150 NH1 ARG A 9 -8.263 -2.470 -6.554 1.00 0.00 N ATOM 151 NH2 ARG A 9 -8.835 -0.439 -7.454 1.00 0.00 N ATOM 0 H ARG A 9 -3.894 -2.286 -2.859 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.331 -0.383 -4.094 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.234 -0.712 -3.426 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.722 0.882 -3.944 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.513 0.238 -6.098 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.633 -1.217 -5.674 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.489 -2.338 -6.319 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.175 -1.836 -4.786 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.592 0.276 -6.653 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.595 -3.064 -6.063 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -9.164 -2.850 -6.846 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.608 0.534 -7.657 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.734 -0.824 -7.744 1.00 0.00 H new ATOM 165 N LEU A 10 -3.318 0.562 -1.112 1.00 0.00 N ATOM 166 CA LEU A 10 -3.115 1.562 -0.071 1.00 0.00 C ATOM 167 C LEU A 10 -1.771 1.361 0.626 1.00 0.00 C ATOM 168 O LEU A 10 -1.189 2.308 1.156 1.00 0.00 O ATOM 169 CB LEU A 10 -4.249 1.504 0.955 1.00 0.00 C ATOM 170 CG LEU A 10 -4.392 0.171 1.692 1.00 0.00 C ATOM 171 CD1 LEU A 10 -3.502 0.141 2.925 1.00 0.00 C ATOM 172 CD2 LEU A 10 -5.846 -0.069 2.074 1.00 0.00 C ATOM 0 H LEU A 10 -3.860 -0.250 -0.817 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.115 2.544 -0.545 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.093 2.293 1.691 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.188 1.723 0.447 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.073 -0.629 1.024 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.619 -0.815 3.435 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.462 0.268 2.626 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.787 0.949 3.599 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.932 -1.021 2.598 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.189 0.735 2.725 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.460 -0.093 1.173 1.00 0.00 H new ATOM 184 N ALA A 11 -1.283 0.124 0.621 1.00 0.00 N ATOM 185 CA ALA A 11 -0.007 -0.195 1.253 1.00 0.00 C ATOM 186 C ALA A 11 1.163 0.017 0.292 1.00 0.00 C ATOM 187 O ALA A 11 2.316 -0.225 0.649 1.00 0.00 O ATOM 188 CB ALA A 11 -0.019 -1.628 1.761 1.00 0.00 C ATOM 0 H ALA A 11 -1.751 -0.672 0.187 1.00 0.00 H new ATOM 0 HA ALA A 11 0.129 0.483 2.096 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.938 -1.856 2.231 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.819 -1.749 2.491 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.184 -2.309 0.926 1.00 0.00 H new