USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 90 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 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 143:sc= 0.227 (180deg=0.0244) USER MOD Single : A 14 GLN : amide:sc= -5.91! C(o=-5.9!,f=-6.1!) USER MOD Single : A 15 GLN :FLIP amide:sc= -3.39! C(o=-4.6!,f=-3.4!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N GLU A 7 -14.407 0.172 0.670 1.00 0.00 N ATOM 94 CA GLU A 7 -13.707 -0.418 1.839 1.00 0.00 C ATOM 95 C GLU A 7 -12.426 -1.127 1.392 1.00 0.00 C ATOM 96 O GLU A 7 -11.428 -1.080 2.082 1.00 0.00 O ATOM 97 CB GLU A 7 -14.661 -1.397 2.558 1.00 0.00 C ATOM 98 CG GLU A 7 -14.471 -1.298 4.072 1.00 0.00 C ATOM 99 CD GLU A 7 -15.163 -2.478 4.756 1.00 0.00 C ATOM 100 OE1 GLU A 7 -16.219 -2.873 4.289 1.00 0.00 O ATOM 101 OE2 GLU A 7 -14.625 -2.966 5.736 1.00 0.00 O ATOM 0 HA GLU A 7 -13.422 0.373 2.533 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.694 -1.168 2.297 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -14.467 -2.417 2.225 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.409 -1.296 4.316 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -14.884 -0.359 4.440 1.00 0.00 H new ATOM 108 N GLN A 8 -12.421 -1.757 0.245 1.00 0.00 N ATOM 109 CA GLN A 8 -11.166 -2.427 -0.213 1.00 0.00 C ATOM 110 C GLN A 8 -10.022 -1.423 -0.064 1.00 0.00 C ATOM 111 O GLN A 8 -8.945 -1.743 0.387 1.00 0.00 O ATOM 112 CB GLN A 8 -11.312 -2.860 -1.677 1.00 0.00 C ATOM 113 CG GLN A 8 -12.729 -3.392 -1.913 1.00 0.00 C ATOM 114 CD GLN A 8 -12.762 -4.229 -3.193 1.00 0.00 C ATOM 115 OE1 GLN A 8 -12.886 -3.697 -4.278 1.00 0.00 O ATOM 116 NE2 GLN A 8 -12.652 -5.527 -3.110 1.00 0.00 N ATOM 0 H GLN A 8 -13.218 -1.836 -0.386 1.00 0.00 H new ATOM 0 HA GLN A 8 -10.964 -3.317 0.383 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -11.114 -2.017 -2.338 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -10.578 -3.630 -1.914 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -13.046 -3.997 -1.064 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -13.431 -2.562 -1.992 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -12.548 -5.973 -2.198 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -12.670 -6.096 -3.957 1.00 0.00 H new ATOM 125 N VAL A 9 -10.289 -0.193 -0.402 1.00 0.00 N ATOM 126 CA VAL A 9 -9.281 0.882 -0.251 1.00 0.00 C ATOM 127 C VAL A 9 -8.695 0.812 1.151 1.00 0.00 C ATOM 128 O VAL A 9 -7.553 0.465 1.358 1.00 0.00 O ATOM 129 CB VAL A 9 -9.986 2.229 -0.412 1.00 0.00 C ATOM 130 CG1 VAL A 9 -9.024 3.366 -0.067 1.00 0.00 C ATOM 131 CG2 VAL A 9 -10.483 2.366 -1.845 1.00 0.00 C ATOM 0 H VAL A 9 -11.183 0.114 -0.784 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.493 0.768 -0.995 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.837 2.282 0.267 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.534 4.322 -0.184 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.688 3.258 0.964 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.163 3.330 -0.735 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.987 3.325 -1.965 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.637 2.312 -2.530 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.181 1.559 -2.067 1.00 0.00 H new ATOM 141 N ASP A 10 -9.493 1.138 2.122 1.00 0.00 N ATOM 142 CA ASP A 10 -9.025 1.103 3.531 1.00 0.00 C ATOM 143 C ASP A 10 -8.227 -0.174 3.765 1.00 0.00 C ATOM 144 O ASP A 10 -7.203 -0.165 4.410 1.00 0.00 O ATOM 145 CB ASP A 10 -10.249 1.133 4.441 1.00 0.00 C ATOM 146 CG ASP A 10 -9.819 0.919 5.894 1.00 0.00 C ATOM 147 OD1 ASP A 10 -9.764 -0.226 6.312 1.00 0.00 O ATOM 148 OD2 ASP A 10 -9.556 1.904 6.564 1.00 0.00 O ATOM 0 H ASP A 10 -10.462 1.431 1.999 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.385 1.959 3.745 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.764 2.088 4.341 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.955 0.358 4.143 1.00 0.00 H new ATOM 153 N LYS A 11 -8.673 -1.265 3.215 1.00 0.00 N ATOM 154 CA LYS A 11 -7.914 -2.534 3.389 1.00 0.00 C ATOM 155 C LYS A 11 -6.686 -2.497 2.477 1.00 0.00 C ATOM 156 O LYS A 11 -5.645 -3.033 2.794 1.00 0.00 O ATOM 157 CB LYS A 11 -8.780 -3.741 3.045 1.00 0.00 C ATOM 158 CG LYS A 11 -10.129 -3.639 3.753 1.00 0.00 C ATOM 159 CD LYS A 11 -11.034 -4.780 3.279 1.00 0.00 C ATOM 160 CE LYS A 11 -12.435 -4.604 3.864 1.00 0.00 C ATOM 161 NZ LYS A 11 -12.436 -5.041 5.288 1.00 0.00 N ATOM 0 H LYS A 11 -9.523 -1.335 2.656 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.609 -2.628 4.431 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.930 -3.795 1.967 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.273 -4.659 3.343 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.991 -3.693 4.833 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.594 -2.677 3.538 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.083 -4.790 2.190 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.618 -5.739 3.588 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.742 -3.561 3.792 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.156 -5.189 3.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.058 -4.418 5.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.782 -6.020 5.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.469 -4.991 5.667 1.00 0.00 H new ATOM 175 N LEU A 12 -6.779 -1.842 1.355 1.00 0.00 N ATOM 176 CA LEU A 12 -5.596 -1.744 0.472 1.00 0.00 C ATOM 177 C LEU A 12 -4.554 -0.965 1.253 1.00 0.00 C ATOM 178 O LEU A 12 -3.441 -1.399 1.451 1.00 0.00 O ATOM 179 CB LEU A 12 -5.968 -1.003 -0.789 1.00 0.00 C ATOM 180 CG LEU A 12 -6.897 -1.818 -1.741 1.00 0.00 C ATOM 181 CD1 LEU A 12 -6.290 -1.811 -3.130 1.00 0.00 C ATOM 182 CD2 LEU A 12 -7.083 -3.295 -1.341 1.00 0.00 C ATOM 0 H LEU A 12 -7.620 -1.374 1.016 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.220 -2.725 0.183 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.465 -0.071 -0.520 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.058 -0.735 -1.325 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.874 -1.337 -1.689 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.928 -2.377 -3.809 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.204 -0.784 -3.485 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.301 -2.267 -3.097 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.743 -3.785 -2.057 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.115 -3.796 -1.338 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.523 -3.350 -0.345 1.00 0.00 H new ATOM 194 N ILE A 13 -4.936 0.171 1.746 1.00 0.00 N ATOM 195 CA ILE A 13 -4.025 0.977 2.579 1.00 0.00 C ATOM 196 C ILE A 13 -3.317 0.056 3.585 1.00 0.00 C ATOM 197 O ILE A 13 -2.114 0.095 3.755 1.00 0.00 O ATOM 198 CB ILE A 13 -4.907 1.981 3.338 1.00 0.00 C ATOM 199 CG1 ILE A 13 -5.046 3.266 2.525 1.00 0.00 C ATOM 200 CG2 ILE A 13 -4.319 2.293 4.721 1.00 0.00 C ATOM 201 CD1 ILE A 13 -5.771 2.992 1.208 1.00 0.00 C ATOM 0 H ILE A 13 -5.859 0.580 1.602 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.271 1.485 1.977 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.892 1.536 3.480 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.596 4.010 3.101 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.060 3.684 2.324 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.962 3.006 5.237 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.254 1.374 5.304 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.323 2.721 4.605 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.861 3.919 0.642 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.205 2.265 0.626 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.765 2.596 1.415 1.00 0.00 H new ATOM 213 N GLN A 14 -4.085 -0.745 4.269 1.00 0.00 N ATOM 214 CA GLN A 14 -3.511 -1.648 5.291 1.00 0.00 C ATOM 215 C GLN A 14 -2.340 -2.429 4.690 1.00 0.00 C ATOM 216 O GLN A 14 -1.278 -2.504 5.275 1.00 0.00 O ATOM 217 CB GLN A 14 -4.605 -2.620 5.787 1.00 0.00 C ATOM 218 CG GLN A 14 -5.312 -2.098 7.050 1.00 0.00 C ATOM 219 CD GLN A 14 -6.326 -1.016 6.688 1.00 0.00 C ATOM 220 OE1 GLN A 14 -5.991 0.146 6.609 1.00 0.00 O ATOM 221 NE2 GLN A 14 -7.569 -1.354 6.473 1.00 0.00 N ATOM 0 H GLN A 14 -5.097 -0.809 4.158 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.145 -1.063 6.135 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.340 -2.772 4.997 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -4.158 -3.592 5.997 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.815 -2.921 7.558 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.576 -1.696 7.746 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.850 -2.332 6.540 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.258 -0.640 6.238 1.00 0.00 H new ATOM 230 N GLN A 15 -2.511 -3.016 3.532 1.00 0.00 N ATOM 231 CA GLN A 15 -1.377 -3.785 2.936 1.00 0.00 C ATOM 232 C GLN A 15 -0.477 -2.833 2.153 1.00 0.00 C ATOM 233 O GLN A 15 0.630 -3.170 1.796 1.00 0.00 O ATOM 234 CB GLN A 15 -1.889 -4.926 2.035 1.00 0.00 C ATOM 235 CG GLN A 15 -2.608 -4.391 0.794 1.00 0.00 C ATOM 236 CD GLN A 15 -1.592 -3.889 -0.235 1.00 0.00 C ATOM 237 OE1 GLN A 15 -1.582 -2.625 -0.560 1.00 0.00 O flip ATOM 238 NE2 GLN A 15 -0.800 -4.655 -0.748 1.00 0.00 N flip ATOM 0 H GLN A 15 -3.370 -2.997 2.982 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.800 -4.243 3.740 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.050 -5.551 1.728 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.569 -5.561 2.603 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.222 -5.177 0.355 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.280 -3.581 1.076 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.808 -5.643 -0.494 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.127 -4.310 -1.433 1.00 0.00 H new ATOM 247 N ALA A 16 -0.934 -1.637 1.904 1.00 0.00 N ATOM 248 CA ALA A 16 -0.096 -0.655 1.159 1.00 0.00 C ATOM 249 C ALA A 16 1.014 -0.144 2.082 1.00 0.00 C ATOM 250 O ALA A 16 2.121 0.113 1.654 1.00 0.00 O ATOM 251 CB ALA A 16 -0.979 0.512 0.702 1.00 0.00 C ATOM 0 H ALA A 16 -1.854 -1.296 2.185 1.00 0.00 H new ATOM 0 HA ALA A 16 0.353 -1.128 0.286 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.373 1.235 0.156 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.770 0.137 0.052 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.423 0.995 1.572 1.00 0.00 H new ATOM 257 N THR A 17 0.733 -0.001 3.350 1.00 0.00 N ATOM 258 CA THR A 17 1.771 0.475 4.285 1.00 0.00 C ATOM 259 C THR A 17 2.998 -0.431 4.142 1.00 0.00 C ATOM 260 O THR A 17 4.119 0.031 4.070 1.00 0.00 O ATOM 261 CB THR A 17 1.195 0.416 5.708 1.00 0.00 C ATOM 262 OG1 THR A 17 0.439 1.592 5.957 1.00 0.00 O ATOM 263 CG2 THR A 17 2.317 0.309 6.734 1.00 0.00 C ATOM 0 H THR A 17 -0.175 -0.196 3.771 1.00 0.00 H new ATOM 0 HA THR A 17 2.070 1.501 4.070 1.00 0.00 H new ATOM 0 HB THR A 17 0.556 -0.463 5.794 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.069 1.557 6.864 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.891 0.268 7.736 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.895 -0.596 6.548 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.969 1.179 6.652 1.00 0.00 H new