USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=1 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= -0.722 K(o=-0.72,f=-2.2!) USER MOD Single : A 15 GLN : amide:sc= -1.1 X(o=-1.1,f=-1.2) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N GLU A 7 -14.172 0.926 1.102 1.00 0.00 N ATOM 94 CA GLU A 7 -13.673 0.161 2.272 1.00 0.00 C ATOM 95 C GLU A 7 -12.388 -0.562 1.874 1.00 0.00 C ATOM 96 O GLU A 7 -11.459 -0.656 2.649 1.00 0.00 O ATOM 97 CB GLU A 7 -14.764 -0.837 2.731 1.00 0.00 C ATOM 98 CG GLU A 7 -14.997 -0.720 4.241 1.00 0.00 C ATOM 99 CD GLU A 7 -16.177 -1.603 4.648 1.00 0.00 C ATOM 100 OE1 GLU A 7 -16.704 -2.288 3.786 1.00 0.00 O ATOM 101 OE2 GLU A 7 -16.535 -1.580 5.814 1.00 0.00 O ATOM 0 HA GLU A 7 -13.452 0.828 3.105 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.694 -0.640 2.197 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -14.463 -1.854 2.481 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -14.100 -1.022 4.782 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -15.197 0.317 4.509 1.00 0.00 H new ATOM 108 N GLN A 8 -12.310 -1.053 0.670 1.00 0.00 N ATOM 109 CA GLN A 8 -11.060 -1.738 0.249 1.00 0.00 C ATOM 110 C GLN A 8 -9.893 -0.784 0.509 1.00 0.00 C ATOM 111 O GLN A 8 -8.869 -1.166 1.021 1.00 0.00 O ATOM 112 CB GLN A 8 -11.138 -2.097 -1.238 1.00 0.00 C ATOM 113 CG GLN A 8 -12.560 -2.561 -1.575 1.00 0.00 C ATOM 114 CD GLN A 8 -12.555 -3.316 -2.906 1.00 0.00 C ATOM 115 OE1 GLN A 8 -12.811 -2.743 -3.945 1.00 0.00 O ATOM 116 NE2 GLN A 8 -12.272 -4.591 -2.915 1.00 0.00 N ATOM 0 H GLN A 8 -13.048 -1.011 -0.033 1.00 0.00 H new ATOM 0 HA GLN A 8 -10.920 -2.661 0.811 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -10.872 -1.233 -1.847 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -10.422 -2.885 -1.472 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -12.940 -3.205 -0.782 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -13.228 -1.702 -1.636 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -12.057 -5.072 -2.042 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -12.266 -5.106 -3.795 1.00 0.00 H new ATOM 125 N VAL A 9 -10.065 0.468 0.183 1.00 0.00 N ATOM 126 CA VAL A 9 -8.995 1.472 0.436 1.00 0.00 C ATOM 127 C VAL A 9 -8.474 1.292 1.854 1.00 0.00 C ATOM 128 O VAL A 9 -7.379 0.827 2.090 1.00 0.00 O ATOM 129 CB VAL A 9 -9.594 2.879 0.341 1.00 0.00 C ATOM 130 CG1 VAL A 9 -8.509 3.927 0.593 1.00 0.00 C ATOM 131 CG2 VAL A 9 -10.236 3.076 -1.033 1.00 0.00 C ATOM 0 H VAL A 9 -10.909 0.841 -0.252 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.196 1.341 -0.293 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.365 2.997 1.102 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.943 4.924 0.524 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.088 3.783 1.588 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.721 3.822 -0.153 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.661 4.078 -1.096 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.480 2.953 -1.809 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.025 2.338 -1.175 1.00 0.00 H new ATOM 141 N ASP A 10 -9.281 1.653 2.802 1.00 0.00 N ATOM 142 CA ASP A 10 -8.890 1.526 4.223 1.00 0.00 C ATOM 143 C ASP A 10 -8.248 0.164 4.466 1.00 0.00 C ATOM 144 O ASP A 10 -7.381 0.025 5.296 1.00 0.00 O ATOM 145 CB ASP A 10 -10.156 1.685 5.056 1.00 0.00 C ATOM 146 CG ASP A 10 -9.876 1.322 6.516 1.00 0.00 C ATOM 147 OD1 ASP A 10 -8.948 1.880 7.077 1.00 0.00 O ATOM 148 OD2 ASP A 10 -10.596 0.493 7.048 1.00 0.00 O ATOM 0 H ASP A 10 -10.213 2.038 2.648 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.160 2.287 4.499 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.516 2.712 4.991 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.944 1.045 4.659 1.00 0.00 H new ATOM 153 N LYS A 11 -8.643 -0.833 3.728 1.00 0.00 N ATOM 154 CA LYS A 11 -8.024 -2.175 3.902 1.00 0.00 C ATOM 155 C LYS A 11 -6.734 -2.204 3.092 1.00 0.00 C ATOM 156 O LYS A 11 -5.727 -2.734 3.515 1.00 0.00 O ATOM 157 CB LYS A 11 -8.968 -3.258 3.389 1.00 0.00 C ATOM 158 CG LYS A 11 -10.255 -3.263 4.213 1.00 0.00 C ATOM 159 CD LYS A 11 -11.210 -4.326 3.662 1.00 0.00 C ATOM 160 CE LYS A 11 -12.615 -4.089 4.216 1.00 0.00 C ATOM 161 NZ LYS A 11 -13.453 -5.299 3.985 1.00 0.00 N ATOM 0 H LYS A 11 -9.367 -0.777 3.012 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.823 -2.360 4.957 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.200 -3.082 2.339 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.484 -4.233 3.450 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.029 -3.469 5.259 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.727 -2.281 4.176 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.226 -4.286 2.573 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.862 -5.321 3.939 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.564 -3.867 5.282 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.067 -3.223 3.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.408 -5.137 4.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.512 -5.491 2.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.025 -6.115 4.467 1.00 0.00 H new ATOM 175 N LEU A 12 -6.758 -1.611 1.935 1.00 0.00 N ATOM 176 CA LEU A 12 -5.547 -1.562 1.094 1.00 0.00 C ATOM 177 C LEU A 12 -4.452 -0.917 1.922 1.00 0.00 C ATOM 178 O LEU A 12 -3.402 -1.483 2.141 1.00 0.00 O ATOM 179 CB LEU A 12 -5.835 -0.724 -0.133 1.00 0.00 C ATOM 180 CG LEU A 12 -6.799 -1.413 -1.152 1.00 0.00 C ATOM 181 CD1 LEU A 12 -6.141 -1.417 -2.519 1.00 0.00 C ATOM 182 CD2 LEU A 12 -7.146 -2.875 -0.813 1.00 0.00 C ATOM 0 H LEU A 12 -7.578 -1.154 1.536 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.242 -2.558 0.772 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.270 0.225 0.180 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.895 -0.494 -0.634 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.725 -0.840 -1.120 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.804 -1.895 -3.240 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.945 -0.391 -2.831 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.201 -1.967 -2.469 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.819 -3.275 -1.572 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.233 -3.469 -0.789 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.632 -2.917 0.162 1.00 0.00 H new ATOM 194 N ILE A 13 -4.719 0.260 2.412 1.00 0.00 N ATOM 195 CA ILE A 13 -3.751 0.972 3.270 1.00 0.00 C ATOM 196 C ILE A 13 -3.082 -0.019 4.240 1.00 0.00 C ATOM 197 O ILE A 13 -1.875 -0.066 4.363 1.00 0.00 O ATOM 198 CB ILE A 13 -4.557 2.025 4.049 1.00 0.00 C ATOM 199 CG1 ILE A 13 -4.604 3.338 3.261 1.00 0.00 C ATOM 200 CG2 ILE A 13 -3.937 2.277 5.425 1.00 0.00 C ATOM 201 CD1 ILE A 13 -5.393 3.157 1.967 1.00 0.00 C ATOM 0 H ILE A 13 -5.590 0.765 2.246 1.00 0.00 H new ATOM 0 HA ILE A 13 -2.962 1.439 2.682 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.569 1.645 4.186 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.064 4.117 3.868 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.591 3.668 3.033 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.524 3.025 5.957 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.929 1.349 5.996 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.915 2.637 5.303 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.416 4.100 1.420 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.915 2.393 1.353 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.412 2.849 2.202 1.00 0.00 H new ATOM 213 N GLN A 14 -3.866 -0.797 4.938 1.00 0.00 N ATOM 214 CA GLN A 14 -3.287 -1.763 5.902 1.00 0.00 C ATOM 215 C GLN A 14 -2.216 -2.592 5.214 1.00 0.00 C ATOM 216 O GLN A 14 -1.118 -2.747 5.712 1.00 0.00 O ATOM 217 CB GLN A 14 -4.384 -2.687 6.423 1.00 0.00 C ATOM 218 CG GLN A 14 -5.485 -1.860 7.081 1.00 0.00 C ATOM 219 CD GLN A 14 -6.727 -2.731 7.284 1.00 0.00 C ATOM 220 OE1 GLN A 14 -6.694 -3.921 7.042 1.00 0.00 O ATOM 221 NE2 GLN A 14 -7.829 -2.183 7.717 1.00 0.00 N ATOM 0 H GLN A 14 -4.884 -0.801 4.878 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.845 -1.217 6.735 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.798 -3.274 5.603 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.967 -3.393 7.142 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.139 -1.472 8.039 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.729 -0.999 6.458 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.856 -1.184 7.920 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.663 -2.754 7.853 1.00 0.00 H new ATOM 230 N GLN A 15 -2.522 -3.133 4.072 1.00 0.00 N ATOM 231 CA GLN A 15 -1.507 -3.959 3.359 1.00 0.00 C ATOM 232 C GLN A 15 -0.566 -3.043 2.578 1.00 0.00 C ATOM 233 O GLN A 15 0.554 -3.400 2.280 1.00 0.00 O ATOM 234 CB GLN A 15 -2.190 -4.937 2.400 1.00 0.00 C ATOM 235 CG GLN A 15 -3.229 -4.208 1.554 1.00 0.00 C ATOM 236 CD GLN A 15 -3.870 -5.192 0.573 1.00 0.00 C ATOM 237 OE1 GLN A 15 -4.022 -6.358 0.876 1.00 0.00 O ATOM 238 NE2 GLN A 15 -4.256 -4.766 -0.598 1.00 0.00 N ATOM 0 H GLN A 15 -3.423 -3.042 3.602 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.938 -4.531 4.092 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.446 -5.403 1.754 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.667 -5.738 2.965 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.993 -3.768 2.196 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.760 -3.389 1.009 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.128 -3.786 -0.852 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.686 -5.412 -1.260 1.00 0.00 H new ATOM 247 N ALA A 16 -1.013 -1.866 2.249 1.00 0.00 N ATOM 248 CA ALA A 16 -0.148 -0.924 1.486 1.00 0.00 C ATOM 249 C ALA A 16 1.079 -0.548 2.327 1.00 0.00 C ATOM 250 O ALA A 16 2.184 -0.478 1.828 1.00 0.00 O ATOM 251 CB ALA A 16 -0.962 0.333 1.159 1.00 0.00 C ATOM 0 H ALA A 16 -1.943 -1.513 2.476 1.00 0.00 H new ATOM 0 HA ALA A 16 0.192 -1.395 0.564 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.341 1.033 0.600 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.830 0.059 0.559 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.294 0.802 2.085 1.00 0.00 H new ATOM 257 N THR A 17 0.894 -0.307 3.599 1.00 0.00 N ATOM 258 CA THR A 17 2.038 0.060 4.459 1.00 0.00 C ATOM 259 C THR A 17 3.165 -0.960 4.252 1.00 0.00 C ATOM 260 O THR A 17 4.327 -0.610 4.192 1.00 0.00 O ATOM 261 CB THR A 17 1.547 0.071 5.914 1.00 0.00 C ATOM 262 OG1 THR A 17 0.952 1.330 6.197 1.00 0.00 O ATOM 263 CG2 THR A 17 2.705 -0.163 6.875 1.00 0.00 C ATOM 0 H THR A 17 -0.008 -0.351 4.073 1.00 0.00 H new ATOM 0 HA THR A 17 2.429 1.046 4.208 1.00 0.00 H new ATOM 0 HB THR A 17 0.818 -0.729 6.043 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.635 1.341 7.124 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.335 -0.151 7.900 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.162 -1.130 6.665 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.448 0.625 6.748 1.00 0.00 H new