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 K(o=0,f=-1.1) USER MOD Single : A 15 GLN :FLIP amide:sc= -0.0616 F(o=-0.97,f=-0.062) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N GLU A 7 -14.875 0.061 1.701 1.00 0.00 N ATOM 94 CA GLU A 7 -14.015 -0.524 2.765 1.00 0.00 C ATOM 95 C GLU A 7 -12.774 -1.158 2.129 1.00 0.00 C ATOM 96 O GLU A 7 -11.685 -1.066 2.661 1.00 0.00 O ATOM 97 CB GLU A 7 -14.839 -1.569 3.562 1.00 0.00 C ATOM 98 CG GLU A 7 -14.709 -1.325 5.071 1.00 0.00 C ATOM 99 CD GLU A 7 -13.265 -1.575 5.511 1.00 0.00 C ATOM 100 OE1 GLU A 7 -12.376 -0.989 4.918 1.00 0.00 O ATOM 101 OE2 GLU A 7 -13.074 -2.349 6.434 1.00 0.00 O ATOM 0 HA GLU A 7 -13.681 0.252 3.454 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.887 -1.513 3.269 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -14.493 -2.574 3.320 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -15.000 -0.302 5.310 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -15.385 -1.985 5.615 1.00 0.00 H new ATOM 108 N GLN A 8 -12.909 -1.783 0.992 1.00 0.00 N ATOM 109 CA GLN A 8 -11.708 -2.386 0.349 1.00 0.00 C ATOM 110 C GLN A 8 -10.619 -1.314 0.275 1.00 0.00 C ATOM 111 O GLN A 8 -9.473 -1.551 0.579 1.00 0.00 O ATOM 112 CB GLN A 8 -12.066 -2.879 -1.057 1.00 0.00 C ATOM 113 CG GLN A 8 -13.460 -3.514 -1.035 1.00 0.00 C ATOM 114 CD GLN A 8 -13.651 -4.383 -2.279 1.00 0.00 C ATOM 115 OE1 GLN A 8 -14.146 -3.921 -3.288 1.00 0.00 O ATOM 116 NE2 GLN A 8 -13.274 -5.632 -2.249 1.00 0.00 N ATOM 0 H GLN A 8 -13.787 -1.902 0.486 1.00 0.00 H new ATOM 0 HA GLN A 8 -11.352 -3.237 0.929 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -12.044 -2.048 -1.762 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -11.329 -3.606 -1.398 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -13.581 -4.118 -0.136 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -14.224 -2.737 -1.002 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -12.859 -6.019 -1.402 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -13.395 -6.221 -3.073 1.00 0.00 H new ATOM 125 N VAL A 9 -10.988 -0.126 -0.102 1.00 0.00 N ATOM 126 CA VAL A 9 -10.007 0.990 -0.170 1.00 0.00 C ATOM 127 C VAL A 9 -9.178 1.003 1.105 1.00 0.00 C ATOM 128 O VAL A 9 -8.013 0.667 1.124 1.00 0.00 O ATOM 129 CB VAL A 9 -10.769 2.313 -0.239 1.00 0.00 C ATOM 130 CG1 VAL A 9 -9.783 3.481 -0.306 1.00 0.00 C ATOM 131 CG2 VAL A 9 -11.693 2.301 -1.456 1.00 0.00 C ATOM 0 H VAL A 9 -11.940 0.124 -0.370 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.368 0.861 -1.044 1.00 0.00 H new ATOM 0 HB VAL A 9 -11.376 2.437 0.658 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.334 4.420 -0.355 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -9.152 3.476 0.583 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.159 3.380 -1.194 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -12.238 3.243 -1.508 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -11.100 2.174 -2.362 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -12.401 1.477 -1.367 1.00 0.00 H new ATOM 141 N ASP A 10 -9.799 1.382 2.179 1.00 0.00 N ATOM 142 CA ASP A 10 -9.102 1.435 3.485 1.00 0.00 C ATOM 143 C ASP A 10 -8.263 0.174 3.673 1.00 0.00 C ATOM 144 O ASP A 10 -7.208 0.207 4.265 1.00 0.00 O ATOM 145 CB ASP A 10 -10.170 1.546 4.566 1.00 0.00 C ATOM 146 CG ASP A 10 -9.541 1.361 5.949 1.00 0.00 C ATOM 147 OD1 ASP A 10 -9.003 2.325 6.468 1.00 0.00 O ATOM 148 OD2 ASP A 10 -9.608 0.258 6.466 1.00 0.00 O ATOM 0 H ASP A 10 -10.779 1.663 2.207 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.428 2.290 3.538 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.658 2.519 4.507 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.941 0.792 4.405 1.00 0.00 H new ATOM 153 N LYS A 11 -8.709 -0.928 3.142 1.00 0.00 N ATOM 154 CA LYS A 11 -7.915 -2.180 3.259 1.00 0.00 C ATOM 155 C LYS A 11 -6.827 -2.144 2.196 1.00 0.00 C ATOM 156 O LYS A 11 -5.701 -2.527 2.428 1.00 0.00 O ATOM 157 CB LYS A 11 -8.815 -3.396 3.034 1.00 0.00 C ATOM 158 CG LYS A 11 -9.900 -3.444 4.107 1.00 0.00 C ATOM 159 CD LYS A 11 -10.799 -4.660 3.867 1.00 0.00 C ATOM 160 CE LYS A 11 -12.076 -4.521 4.695 1.00 0.00 C ATOM 161 NZ LYS A 11 -12.785 -5.831 4.741 1.00 0.00 N ATOM 0 H LYS A 11 -9.588 -1.016 2.632 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.477 -2.256 4.254 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.271 -3.344 2.045 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.221 -4.310 3.064 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.446 -3.503 5.096 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.492 -2.529 4.082 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.046 -4.740 2.808 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.273 -5.574 4.141 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.833 -4.192 5.705 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.724 -3.760 4.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.654 -5.736 5.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.030 -6.127 3.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.167 -6.545 5.176 1.00 0.00 H new ATOM 175 N LEU A 12 -7.145 -1.662 1.033 1.00 0.00 N ATOM 176 CA LEU A 12 -6.125 -1.572 -0.026 1.00 0.00 C ATOM 177 C LEU A 12 -4.990 -0.718 0.512 1.00 0.00 C ATOM 178 O LEU A 12 -3.853 -1.140 0.555 1.00 0.00 O ATOM 179 CB LEU A 12 -6.744 -0.927 -1.241 1.00 0.00 C ATOM 180 CG LEU A 12 -7.720 -1.866 -2.017 1.00 0.00 C ATOM 181 CD1 LEU A 12 -7.197 -2.040 -3.428 1.00 0.00 C ATOM 182 CD2 LEU A 12 -7.874 -3.277 -1.416 1.00 0.00 C ATOM 0 H LEU A 12 -8.073 -1.326 0.774 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.749 -2.555 -0.309 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.283 -0.032 -0.932 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.950 -0.604 -1.915 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.697 -1.385 -1.967 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.867 -2.694 -3.986 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.146 -1.068 -3.919 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.202 -2.483 -3.395 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.571 -3.856 -2.022 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.904 -3.774 -1.402 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.256 -3.199 -0.398 1.00 0.00 H new ATOM 194 N ILE A 13 -5.308 0.470 0.961 1.00 0.00 N ATOM 195 CA ILE A 13 -4.290 1.367 1.559 1.00 0.00 C ATOM 196 C ILE A 13 -3.310 0.534 2.397 1.00 0.00 C ATOM 197 O ILE A 13 -2.110 0.608 2.225 1.00 0.00 O ATOM 198 CB ILE A 13 -5.055 2.362 2.446 1.00 0.00 C ATOM 199 CG1 ILE A 13 -5.433 3.599 1.629 1.00 0.00 C ATOM 200 CG2 ILE A 13 -4.219 2.784 3.659 1.00 0.00 C ATOM 201 CD1 ILE A 13 -6.376 3.223 0.487 1.00 0.00 C ATOM 0 H ILE A 13 -6.251 0.858 0.935 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.714 1.895 0.799 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.957 1.868 2.808 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.911 4.336 2.275 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.533 4.064 1.226 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.788 3.488 4.266 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.974 1.905 4.256 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.299 3.259 3.319 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.633 4.117 -0.082 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.885 2.504 -0.169 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.284 2.780 0.896 1.00 0.00 H new ATOM 213 N GLN A 14 -3.820 -0.274 3.289 1.00 0.00 N ATOM 214 CA GLN A 14 -2.922 -1.118 4.109 1.00 0.00 C ATOM 215 C GLN A 14 -1.975 -1.853 3.169 1.00 0.00 C ATOM 216 O GLN A 14 -0.779 -1.889 3.378 1.00 0.00 O ATOM 217 CB GLN A 14 -3.747 -2.118 4.911 1.00 0.00 C ATOM 218 CG GLN A 14 -4.690 -1.373 5.854 1.00 0.00 C ATOM 219 CD GLN A 14 -5.450 -2.379 6.719 1.00 0.00 C ATOM 220 OE1 GLN A 14 -4.934 -3.429 7.046 1.00 0.00 O ATOM 221 NE2 GLN A 14 -6.665 -2.102 7.106 1.00 0.00 N ATOM 0 H GLN A 14 -4.816 -0.381 3.480 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.353 -0.503 4.806 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.320 -2.754 4.237 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.088 -2.772 5.483 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.123 -0.689 6.486 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.392 -0.768 5.280 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.099 -1.221 6.832 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -7.181 -2.767 7.683 1.00 0.00 H new ATOM 230 N GLN A 15 -2.495 -2.410 2.109 1.00 0.00 N ATOM 231 CA GLN A 15 -1.600 -3.100 1.145 1.00 0.00 C ATOM 232 C GLN A 15 -0.570 -2.082 0.658 1.00 0.00 C ATOM 233 O GLN A 15 0.622 -2.270 0.786 1.00 0.00 O ATOM 234 CB GLN A 15 -2.400 -3.621 -0.055 1.00 0.00 C ATOM 235 CG GLN A 15 -3.626 -4.397 0.429 1.00 0.00 C ATOM 236 CD GLN A 15 -4.385 -4.953 -0.776 1.00 0.00 C ATOM 237 OE1 GLN A 15 -4.416 -4.268 -1.887 1.00 0.00 O flip ATOM 238 NE2 GLN A 15 -4.958 -6.022 -0.707 1.00 0.00 N flip ATOM 0 H GLN A 15 -3.487 -2.416 1.873 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.117 -3.948 1.630 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.712 -2.787 -0.684 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.771 -4.265 -0.669 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.319 -5.211 1.086 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.276 -3.745 1.012 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.935 -6.558 0.160 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.463 -6.383 -1.516 1.00 0.00 H new ATOM 247 N ALA A 16 -1.040 -0.994 0.113 1.00 0.00 N ATOM 248 CA ALA A 16 -0.118 0.068 -0.386 1.00 0.00 C ATOM 249 C ALA A 16 0.904 0.417 0.698 1.00 0.00 C ATOM 250 O ALA A 16 2.076 0.580 0.427 1.00 0.00 O ATOM 251 CB ALA A 16 -0.929 1.317 -0.734 1.00 0.00 C ATOM 0 H ALA A 16 -2.032 -0.793 -0.010 1.00 0.00 H new ATOM 0 HA ALA A 16 0.404 -0.294 -1.272 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.259 2.096 -1.099 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.658 1.074 -1.507 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.449 1.673 0.156 1.00 0.00 H new ATOM 257 N THR A 17 0.476 0.534 1.926 1.00 0.00 N ATOM 258 CA THR A 17 1.425 0.869 3.009 1.00 0.00 C ATOM 259 C THR A 17 2.527 -0.199 3.045 1.00 0.00 C ATOM 260 O THR A 17 3.696 0.108 3.161 1.00 0.00 O ATOM 261 CB THR A 17 0.644 0.919 4.332 1.00 0.00 C ATOM 262 OG1 THR A 17 0.068 2.208 4.482 1.00 0.00 O ATOM 263 CG2 THR A 17 1.565 0.639 5.512 1.00 0.00 C ATOM 0 H THR A 17 -0.493 0.411 2.220 1.00 0.00 H new ATOM 0 HA THR A 17 1.896 1.838 2.844 1.00 0.00 H new ATOM 0 HB THR A 17 -0.135 0.157 4.310 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.433 2.246 5.323 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.992 0.679 6.438 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.007 -0.351 5.402 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.356 1.388 5.542 1.00 0.00 H new