USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.0193 K(o=-0.019,f=-0.81) USER MOD Single : A 15 GLN :FLIP amide:sc= -4.97! C(o=-7.2!,f=-5!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N GLU A 7 -14.163 0.705 0.936 1.00 0.00 N ATOM 94 CA GLU A 7 -13.633 0.093 2.183 1.00 0.00 C ATOM 95 C GLU A 7 -12.397 -0.741 1.846 1.00 0.00 C ATOM 96 O GLU A 7 -11.436 -0.759 2.590 1.00 0.00 O ATOM 97 CB GLU A 7 -14.739 -0.777 2.838 1.00 0.00 C ATOM 98 CG GLU A 7 -14.876 -0.446 4.330 1.00 0.00 C ATOM 99 CD GLU A 7 -13.618 -0.897 5.074 1.00 0.00 C ATOM 100 OE1 GLU A 7 -12.538 -0.509 4.661 1.00 0.00 O ATOM 101 OE2 GLU A 7 -13.757 -1.620 6.046 1.00 0.00 O ATOM 0 HA GLU A 7 -13.343 0.867 2.893 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.690 -0.606 2.333 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -14.499 -1.833 2.715 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -15.025 0.626 4.463 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -15.753 -0.943 4.744 1.00 0.00 H new ATOM 108 N GLN A 8 -12.388 -1.415 0.728 1.00 0.00 N ATOM 109 CA GLN A 8 -11.183 -2.213 0.371 1.00 0.00 C ATOM 110 C GLN A 8 -9.961 -1.305 0.495 1.00 0.00 C ATOM 111 O GLN A 8 -8.953 -1.674 1.045 1.00 0.00 O ATOM 112 CB GLN A 8 -11.315 -2.744 -1.060 1.00 0.00 C ATOM 113 CG GLN A 8 -12.763 -3.181 -1.309 1.00 0.00 C ATOM 114 CD GLN A 8 -12.820 -4.121 -2.514 1.00 0.00 C ATOM 115 OE1 GLN A 8 -13.068 -3.693 -3.623 1.00 0.00 O ATOM 116 NE2 GLN A 8 -12.597 -5.395 -2.339 1.00 0.00 N ATOM 0 H GLN A 8 -13.153 -1.447 0.054 1.00 0.00 H new ATOM 0 HA GLN A 8 -11.079 -3.068 1.039 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -11.029 -1.972 -1.774 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -10.638 -3.585 -1.211 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -13.158 -3.683 -0.426 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -13.391 -2.308 -1.487 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -12.389 -5.753 -1.407 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -12.631 -6.033 -3.134 1.00 0.00 H new ATOM 125 N VAL A 9 -10.066 -0.101 0.008 1.00 0.00 N ATOM 126 CA VAL A 9 -8.939 0.865 0.117 1.00 0.00 C ATOM 127 C VAL A 9 -8.399 0.839 1.540 1.00 0.00 C ATOM 128 O VAL A 9 -7.328 0.342 1.819 1.00 0.00 O ATOM 129 CB VAL A 9 -9.464 2.273 -0.155 1.00 0.00 C ATOM 130 CG1 VAL A 9 -8.329 3.291 -0.019 1.00 0.00 C ATOM 131 CG2 VAL A 9 -10.077 2.320 -1.553 1.00 0.00 C ATOM 0 H VAL A 9 -10.894 0.259 -0.466 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.160 0.598 -0.597 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.233 2.527 0.574 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.713 4.292 -0.215 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.922 3.249 0.991 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.543 3.057 -0.737 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.453 3.323 -1.752 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.318 2.064 -2.292 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -10.898 1.606 -1.614 1.00 0.00 H new ATOM 141 N ASP A 10 -9.165 1.367 2.446 1.00 0.00 N ATOM 142 CA ASP A 10 -8.752 1.395 3.872 1.00 0.00 C ATOM 143 C ASP A 10 -8.159 0.042 4.262 1.00 0.00 C ATOM 144 O ASP A 10 -7.246 -0.035 5.052 1.00 0.00 O ATOM 145 CB ASP A 10 -9.991 1.708 4.702 1.00 0.00 C ATOM 146 CG ASP A 10 -9.694 1.507 6.189 1.00 0.00 C ATOM 147 OD1 ASP A 10 -9.580 0.365 6.600 1.00 0.00 O ATOM 148 OD2 ASP A 10 -9.587 2.498 6.891 1.00 0.00 O ATOM 0 H ASP A 10 -10.075 1.787 2.256 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.989 2.154 4.046 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.308 2.735 4.522 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.815 1.062 4.397 1.00 0.00 H new ATOM 153 N LYS A 11 -8.649 -1.018 3.685 1.00 0.00 N ATOM 154 CA LYS A 11 -8.085 -2.361 3.994 1.00 0.00 C ATOM 155 C LYS A 11 -6.817 -2.537 3.170 1.00 0.00 C ATOM 156 O LYS A 11 -5.829 -3.068 3.632 1.00 0.00 O ATOM 157 CB LYS A 11 -9.092 -3.454 3.628 1.00 0.00 C ATOM 158 CG LYS A 11 -10.368 -3.291 4.456 1.00 0.00 C ATOM 159 CD LYS A 11 -11.319 -4.455 4.161 1.00 0.00 C ATOM 160 CE LYS A 11 -12.726 -4.111 4.655 1.00 0.00 C ATOM 161 NZ LYS A 11 -13.538 -5.357 4.754 1.00 0.00 N ATOM 0 H LYS A 11 -9.416 -1.013 3.013 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.865 -2.439 5.059 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.329 -3.400 2.565 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.656 -4.437 3.808 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.125 -3.266 5.518 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.851 -2.343 4.217 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.339 -4.658 3.090 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.963 -5.361 4.651 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.672 -3.622 5.627 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.201 -3.408 3.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.494 -5.123 5.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.600 -5.806 3.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.087 -6.013 5.423 1.00 0.00 H new ATOM 175 N LEU A 12 -6.827 -2.069 1.956 1.00 0.00 N ATOM 176 CA LEU A 12 -5.621 -2.176 1.115 1.00 0.00 C ATOM 177 C LEU A 12 -4.496 -1.469 1.854 1.00 0.00 C ATOM 178 O LEU A 12 -3.456 -2.032 2.121 1.00 0.00 O ATOM 179 CB LEU A 12 -5.880 -1.497 -0.210 1.00 0.00 C ATOM 180 CG LEU A 12 -6.857 -2.286 -1.138 1.00 0.00 C ATOM 181 CD1 LEU A 12 -6.176 -2.512 -2.474 1.00 0.00 C ATOM 182 CD2 LEU A 12 -7.274 -3.670 -0.606 1.00 0.00 C ATOM 0 H LEU A 12 -7.626 -1.616 1.513 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.358 -3.217 0.925 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.290 -0.504 -0.026 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.932 -1.359 -0.729 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.759 -1.678 -1.204 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.845 -3.062 -3.135 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.931 -1.550 -2.925 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.262 -3.086 -2.324 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.952 -4.143 -1.316 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.389 -4.293 -0.479 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.777 -3.554 0.354 1.00 0.00 H new ATOM 194 N ILE A 13 -4.725 -0.238 2.213 1.00 0.00 N ATOM 195 CA ILE A 13 -3.724 0.538 2.976 1.00 0.00 C ATOM 196 C ILE A 13 -3.060 -0.361 4.032 1.00 0.00 C ATOM 197 O ILE A 13 -1.855 -0.382 4.180 1.00 0.00 O ATOM 198 CB ILE A 13 -4.488 1.685 3.656 1.00 0.00 C ATOM 199 CG1 ILE A 13 -4.508 2.911 2.741 1.00 0.00 C ATOM 200 CG2 ILE A 13 -3.845 2.056 4.998 1.00 0.00 C ATOM 201 CD1 ILE A 13 -5.261 2.606 1.449 1.00 0.00 C ATOM 0 H ILE A 13 -5.585 0.269 2.002 1.00 0.00 H new ATOM 0 HA ILE A 13 -2.938 0.923 2.326 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.508 1.350 3.843 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -4.981 3.747 3.255 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.487 3.216 2.510 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.406 2.870 5.457 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.856 1.189 5.659 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.815 2.373 4.833 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.264 3.491 0.812 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.770 1.785 0.927 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.288 2.325 1.684 1.00 0.00 H new ATOM 213 N GLN A 14 -3.849 -1.087 4.778 1.00 0.00 N ATOM 214 CA GLN A 14 -3.277 -1.957 5.828 1.00 0.00 C ATOM 215 C GLN A 14 -2.260 -2.908 5.212 1.00 0.00 C ATOM 216 O GLN A 14 -1.158 -3.047 5.704 1.00 0.00 O ATOM 217 CB GLN A 14 -4.394 -2.752 6.500 1.00 0.00 C ATOM 218 CG GLN A 14 -5.351 -1.796 7.210 1.00 0.00 C ATOM 219 CD GLN A 14 -6.335 -2.599 8.062 1.00 0.00 C ATOM 220 OE1 GLN A 14 -5.960 -3.563 8.700 1.00 0.00 O ATOM 221 NE2 GLN A 14 -7.591 -2.240 8.100 1.00 0.00 N ATOM 0 H GLN A 14 -4.866 -1.110 4.700 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.778 -1.340 6.575 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.935 -3.338 5.757 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.972 -3.457 7.216 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.791 -1.103 7.838 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.892 -1.196 6.478 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.907 -1.431 7.565 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.256 -2.769 8.665 1.00 0.00 H new ATOM 230 N GLN A 15 -2.603 -3.567 4.136 1.00 0.00 N ATOM 231 CA GLN A 15 -1.614 -4.501 3.513 1.00 0.00 C ATOM 232 C GLN A 15 -0.715 -3.722 2.557 1.00 0.00 C ATOM 233 O GLN A 15 0.134 -4.281 1.894 1.00 0.00 O ATOM 234 CB GLN A 15 -2.324 -5.634 2.763 1.00 0.00 C ATOM 235 CG GLN A 15 -3.300 -5.072 1.735 1.00 0.00 C ATOM 236 CD GLN A 15 -2.535 -4.539 0.521 1.00 0.00 C ATOM 237 OE1 GLN A 15 -2.929 -3.436 -0.055 1.00 0.00 O flip ATOM 238 NE2 GLN A 15 -1.565 -5.134 0.093 1.00 0.00 N flip ATOM 0 H GLN A 15 -3.507 -3.503 3.668 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.010 -4.948 4.303 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.587 -6.265 2.265 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.859 -6.267 3.472 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.998 -5.848 1.423 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.891 -4.273 2.182 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.256 -5.996 0.542 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.060 -4.771 -0.715 1.00 0.00 H new ATOM 247 N ALA A 16 -0.891 -2.430 2.490 1.00 0.00 N ATOM 248 CA ALA A 16 -0.046 -1.600 1.584 1.00 0.00 C ATOM 249 C ALA A 16 1.189 -1.123 2.353 1.00 0.00 C ATOM 250 O ALA A 16 2.261 -0.978 1.800 1.00 0.00 O ATOM 251 CB ALA A 16 -0.867 -0.399 1.109 1.00 0.00 C ATOM 0 H ALA A 16 -1.587 -1.912 3.026 1.00 0.00 H new ATOM 0 HA ALA A 16 0.274 -2.183 0.720 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.260 0.217 0.445 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.749 -0.750 0.573 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.177 0.193 1.970 1.00 0.00 H new ATOM 257 N THR A 17 1.051 -0.890 3.633 1.00 0.00 N ATOM 258 CA THR A 17 2.212 -0.440 4.434 1.00 0.00 C ATOM 259 C THR A 17 3.391 -1.385 4.158 1.00 0.00 C ATOM 260 O THR A 17 4.530 -0.968 4.080 1.00 0.00 O ATOM 261 CB THR A 17 1.799 -0.462 5.918 1.00 0.00 C ATOM 262 OG1 THR A 17 1.249 0.801 6.267 1.00 0.00 O ATOM 263 CG2 THR A 17 2.998 -0.752 6.815 1.00 0.00 C ATOM 0 H THR A 17 0.180 -0.994 4.153 1.00 0.00 H new ATOM 0 HA THR A 17 2.521 0.572 4.171 1.00 0.00 H new ATOM 0 HB THR A 17 1.061 -1.251 6.061 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.983 0.792 7.210 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.679 -0.762 7.857 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.420 -1.723 6.556 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.753 0.021 6.674 1.00 0.00 H new