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 :FLIP amide:sc= -0.912 F(o=-4.6!,f=-0.91) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.0205 X(o=-0.02,f=-0.3) USER MOD Single : A 15 GLN : amide:sc= -1.03 X(o=-1,f=-1.4) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N GLU A 7 -14.253 0.602 0.885 1.00 0.00 N ATOM 94 CA GLU A 7 -13.574 -0.175 1.948 1.00 0.00 C ATOM 95 C GLU A 7 -12.280 -0.778 1.398 1.00 0.00 C ATOM 96 O GLU A 7 -11.296 -0.871 2.100 1.00 0.00 O ATOM 97 CB GLU A 7 -14.530 -1.273 2.465 1.00 0.00 C ATOM 98 CG GLU A 7 -14.393 -1.416 3.981 1.00 0.00 C ATOM 99 CD GLU A 7 -15.135 -2.668 4.452 1.00 0.00 C ATOM 100 OE1 GLU A 7 -16.219 -2.917 3.948 1.00 0.00 O ATOM 101 OE2 GLU A 7 -14.608 -3.357 5.310 1.00 0.00 O ATOM 0 HA GLU A 7 -13.314 0.477 2.782 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.559 -1.022 2.207 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -14.302 -2.222 1.980 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.340 -1.481 4.256 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -14.798 -0.534 4.477 1.00 0.00 H new ATOM 108 N GLN A 8 -12.253 -1.157 0.146 1.00 0.00 N ATOM 109 CA GLN A 8 -10.987 -1.714 -0.419 1.00 0.00 C ATOM 110 C GLN A 8 -9.866 -0.747 -0.064 1.00 0.00 C ATOM 111 O GLN A 8 -8.819 -1.122 0.399 1.00 0.00 O ATOM 112 CB GLN A 8 -11.095 -1.834 -1.934 1.00 0.00 C ATOM 113 CG GLN A 8 -12.421 -2.489 -2.291 1.00 0.00 C ATOM 114 CD GLN A 8 -12.577 -3.806 -1.525 1.00 0.00 C ATOM 115 OE1 GLN A 8 -12.946 -3.779 -0.274 1.00 0.00 O flip ATOM 116 NE2 GLN A 8 -12.360 -4.869 -2.071 1.00 0.00 N flip ATOM 0 H GLN A 8 -13.040 -1.106 -0.501 1.00 0.00 H new ATOM 0 HA GLN A 8 -10.793 -2.706 -0.010 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -11.027 -0.848 -2.395 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -10.267 -2.426 -2.324 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -13.245 -1.818 -2.048 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -12.467 -2.675 -3.364 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -12.071 -4.890 -3.049 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -12.466 -5.740 -1.551 1.00 0.00 H new ATOM 125 N VAL A 9 -10.119 0.514 -0.255 1.00 0.00 N ATOM 126 CA VAL A 9 -9.120 1.558 0.097 1.00 0.00 C ATOM 127 C VAL A 9 -8.559 1.266 1.482 1.00 0.00 C ATOM 128 O VAL A 9 -7.427 0.870 1.649 1.00 0.00 O ATOM 129 CB VAL A 9 -9.829 2.909 0.156 1.00 0.00 C ATOM 130 CG1 VAL A 9 -8.851 3.989 0.612 1.00 0.00 C ATOM 131 CG2 VAL A 9 -10.401 3.243 -1.219 1.00 0.00 C ATOM 0 H VAL A 9 -10.990 0.872 -0.647 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.321 1.567 -0.644 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.647 2.863 0.874 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.363 4.950 0.652 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.469 3.740 1.602 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.021 4.049 -0.092 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.907 4.207 -1.178 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.592 3.289 -1.948 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.113 2.472 -1.514 1.00 0.00 H new ATOM 141 N ASP A 10 -9.365 1.455 2.481 1.00 0.00 N ATOM 142 CA ASP A 10 -8.910 1.196 3.871 1.00 0.00 C ATOM 143 C ASP A 10 -8.174 -0.139 3.920 1.00 0.00 C ATOM 144 O ASP A 10 -7.186 -0.281 4.602 1.00 0.00 O ATOM 145 CB ASP A 10 -10.133 1.161 4.782 1.00 0.00 C ATOM 146 CG ASP A 10 -9.715 0.733 6.190 1.00 0.00 C ATOM 147 OD1 ASP A 10 -8.783 1.321 6.714 1.00 0.00 O ATOM 148 OD2 ASP A 10 -10.332 -0.176 6.721 1.00 0.00 O ATOM 0 H ASP A 10 -10.328 1.780 2.395 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.231 1.981 4.204 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.602 2.144 4.815 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.874 0.467 4.385 1.00 0.00 H new ATOM 153 N LYS A 11 -8.628 -1.103 3.171 1.00 0.00 N ATOM 154 CA LYS A 11 -7.929 -2.416 3.153 1.00 0.00 C ATOM 155 C LYS A 11 -6.638 -2.262 2.351 1.00 0.00 C ATOM 156 O LYS A 11 -5.596 -2.762 2.720 1.00 0.00 O ATOM 157 CB LYS A 11 -8.806 -3.475 2.487 1.00 0.00 C ATOM 158 CG LYS A 11 -10.094 -3.671 3.282 1.00 0.00 C ATOM 159 CD LYS A 11 -10.935 -4.763 2.616 1.00 0.00 C ATOM 160 CE LYS A 11 -12.356 -4.732 3.176 1.00 0.00 C ATOM 161 NZ LYS A 11 -13.039 -6.018 2.858 1.00 0.00 N ATOM 0 H LYS A 11 -9.451 -1.039 2.572 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.715 -2.729 4.175 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.043 -3.172 1.467 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.263 -4.418 2.422 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.862 -3.950 4.310 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.655 -2.738 3.324 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.956 -4.612 1.537 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.485 -5.740 2.793 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.331 -4.577 4.255 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.910 -3.897 2.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.007 -6.000 3.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.074 -6.147 1.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.513 -6.806 3.287 1.00 0.00 H new ATOM 175 N LEU A 12 -6.703 -1.554 1.259 1.00 0.00 N ATOM 176 CA LEU A 12 -5.497 -1.336 0.434 1.00 0.00 C ATOM 177 C LEU A 12 -4.435 -0.729 1.336 1.00 0.00 C ATOM 178 O LEU A 12 -3.347 -1.246 1.480 1.00 0.00 O ATOM 179 CB LEU A 12 -5.836 -0.382 -0.692 1.00 0.00 C ATOM 180 CG LEU A 12 -6.756 -1.006 -1.790 1.00 0.00 C ATOM 181 CD1 LEU A 12 -6.090 -0.832 -3.141 1.00 0.00 C ATOM 182 CD2 LEU A 12 -7.030 -2.512 -1.611 1.00 0.00 C ATOM 0 H LEU A 12 -7.552 -1.115 0.904 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.136 -2.269 0.002 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.328 0.497 -0.276 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.911 -0.040 -1.157 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.711 -0.486 -1.709 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.722 -1.264 -3.917 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.944 0.230 -3.341 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.124 -1.337 -3.138 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.676 -2.862 -2.416 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.088 -3.059 -1.638 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.520 -2.681 -0.652 1.00 0.00 H new ATOM 194 N ILE A 13 -4.773 0.353 1.970 1.00 0.00 N ATOM 195 CA ILE A 13 -3.845 1.015 2.909 1.00 0.00 C ATOM 196 C ILE A 13 -3.127 -0.042 3.767 1.00 0.00 C ATOM 197 O ILE A 13 -1.920 -0.034 3.900 1.00 0.00 O ATOM 198 CB ILE A 13 -4.710 1.928 3.795 1.00 0.00 C ATOM 199 CG1 ILE A 13 -4.816 3.322 3.165 1.00 0.00 C ATOM 200 CG2 ILE A 13 -4.121 2.042 5.205 1.00 0.00 C ATOM 201 CD1 ILE A 13 -5.557 3.262 1.828 1.00 0.00 C ATOM 0 H ILE A 13 -5.677 0.815 1.871 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.080 1.587 2.384 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.704 1.486 3.870 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.339 3.994 3.845 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.818 3.734 3.014 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.751 2.693 5.811 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.076 1.053 5.661 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.117 2.461 5.147 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.619 4.263 1.401 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.018 2.608 1.142 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.562 2.872 1.986 1.00 0.00 H new ATOM 213 N GLN A 14 -3.871 -0.932 4.366 1.00 0.00 N ATOM 214 CA GLN A 14 -3.250 -1.963 5.231 1.00 0.00 C ATOM 215 C GLN A 14 -2.162 -2.695 4.464 1.00 0.00 C ATOM 216 O GLN A 14 -1.057 -2.851 4.942 1.00 0.00 O ATOM 217 CB GLN A 14 -4.313 -2.954 5.694 1.00 0.00 C ATOM 218 CG GLN A 14 -5.327 -2.239 6.585 1.00 0.00 C ATOM 219 CD GLN A 14 -6.171 -3.266 7.336 1.00 0.00 C ATOM 220 OE1 GLN A 14 -5.646 -4.171 7.953 1.00 0.00 O ATOM 221 NE2 GLN A 14 -7.470 -3.157 7.309 1.00 0.00 N ATOM 0 H GLN A 14 -4.887 -0.986 4.290 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.807 -1.479 6.102 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.816 -3.392 4.832 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.847 -3.773 6.241 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.810 -1.592 7.293 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.969 -1.600 5.980 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.907 -2.396 6.790 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.049 -3.833 7.807 1.00 0.00 H new ATOM 230 N GLN A 15 -2.446 -3.135 3.272 1.00 0.00 N ATOM 231 CA GLN A 15 -1.385 -3.839 2.502 1.00 0.00 C ATOM 232 C GLN A 15 -0.431 -2.793 1.945 1.00 0.00 C ATOM 233 O GLN A 15 0.745 -3.037 1.778 1.00 0.00 O ATOM 234 CB GLN A 15 -1.980 -4.672 1.362 1.00 0.00 C ATOM 235 CG GLN A 15 -3.007 -3.859 0.586 1.00 0.00 C ATOM 236 CD GLN A 15 -3.601 -4.728 -0.524 1.00 0.00 C ATOM 237 OE1 GLN A 15 -3.714 -5.929 -0.373 1.00 0.00 O ATOM 238 NE2 GLN A 15 -3.985 -4.172 -1.639 1.00 0.00 N ATOM 0 H GLN A 15 -3.348 -3.041 2.804 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.857 -4.526 3.162 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.186 -5.001 0.691 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.448 -5.570 1.766 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.795 -3.513 1.255 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.539 -2.972 0.159 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.890 -3.164 -1.766 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.380 -4.745 -2.385 1.00 0.00 H new ATOM 247 N ALA A 16 -0.925 -1.616 1.683 1.00 0.00 N ATOM 248 CA ALA A 16 -0.044 -0.540 1.160 1.00 0.00 C ATOM 249 C ALA A 16 1.051 -0.259 2.196 1.00 0.00 C ATOM 250 O ALA A 16 2.196 -0.031 1.860 1.00 0.00 O ATOM 251 CB ALA A 16 -0.886 0.722 0.922 1.00 0.00 C ATOM 0 H ALA A 16 -1.903 -1.354 1.809 1.00 0.00 H new ATOM 0 HA ALA A 16 0.416 -0.843 0.219 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.248 1.518 0.538 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.671 0.504 0.198 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.338 1.041 1.861 1.00 0.00 H new ATOM 257 N THR A 17 0.702 -0.286 3.455 1.00 0.00 N ATOM 258 CA THR A 17 1.704 -0.037 4.515 1.00 0.00 C ATOM 259 C THR A 17 2.887 -0.989 4.303 1.00 0.00 C ATOM 260 O THR A 17 4.035 -0.592 4.352 1.00 0.00 O ATOM 261 CB THR A 17 1.021 -0.271 5.876 1.00 0.00 C ATOM 262 OG1 THR A 17 0.458 0.951 6.332 1.00 0.00 O ATOM 263 CG2 THR A 17 2.018 -0.787 6.913 1.00 0.00 C ATOM 0 H THR A 17 -0.243 -0.472 3.790 1.00 0.00 H new ATOM 0 HA THR A 17 2.083 0.985 4.484 1.00 0.00 H new ATOM 0 HB THR A 17 0.242 -1.022 5.747 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.021 0.807 7.197 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.507 -0.943 7.863 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.443 -1.730 6.571 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.816 -0.056 7.046 1.00 0.00 H new