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= -0.0256 K(o=-0.026,f=-0.57) USER MOD Single : A 15 GLN : amide:sc= -0.102 X(o=-0.1,f=-0.56) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N GLU A 7 -15.322 -0.474 2.015 1.00 0.00 N ATOM 94 CA GLU A 7 -14.299 -0.871 3.015 1.00 0.00 C ATOM 95 C GLU A 7 -13.074 -1.419 2.281 1.00 0.00 C ATOM 96 O GLU A 7 -11.953 -1.190 2.685 1.00 0.00 O ATOM 97 CB GLU A 7 -14.910 -1.931 3.967 1.00 0.00 C ATOM 98 CG GLU A 7 -14.627 -1.578 5.435 1.00 0.00 C ATOM 99 CD GLU A 7 -13.138 -1.765 5.734 1.00 0.00 C ATOM 100 OE1 GLU A 7 -12.334 -1.203 5.012 1.00 0.00 O ATOM 101 OE2 GLU A 7 -12.830 -2.465 6.684 1.00 0.00 O ATOM 0 HA GLU A 7 -13.987 -0.014 3.612 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.986 -1.994 3.805 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -14.495 -2.913 3.739 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -14.921 -0.547 5.634 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -15.222 -2.212 6.092 1.00 0.00 H new ATOM 108 N GLN A 8 -13.266 -2.112 1.191 1.00 0.00 N ATOM 109 CA GLN A 8 -12.087 -2.630 0.443 1.00 0.00 C ATOM 110 C GLN A 8 -11.121 -1.463 0.223 1.00 0.00 C ATOM 111 O GLN A 8 -9.933 -1.584 0.394 1.00 0.00 O ATOM 112 CB GLN A 8 -12.540 -3.210 -0.902 1.00 0.00 C ATOM 113 CG GLN A 8 -13.858 -3.968 -0.712 1.00 0.00 C ATOM 114 CD GLN A 8 -14.079 -4.925 -1.885 1.00 0.00 C ATOM 115 OE1 GLN A 8 -14.672 -4.560 -2.881 1.00 0.00 O ATOM 116 NE2 GLN A 8 -13.622 -6.145 -1.808 1.00 0.00 N ATOM 0 H GLN A 8 -14.176 -2.339 0.791 1.00 0.00 H new ATOM 0 HA GLN A 8 -11.593 -3.423 1.005 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -12.670 -2.410 -1.630 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -11.776 -3.880 -1.297 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -13.836 -4.525 0.225 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -14.687 -3.263 -0.644 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -13.124 -6.451 -0.972 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -13.763 -6.792 -2.584 1.00 0.00 H new ATOM 125 N VAL A 9 -11.649 -0.323 -0.122 1.00 0.00 N ATOM 126 CA VAL A 9 -10.804 0.884 -0.320 1.00 0.00 C ATOM 127 C VAL A 9 -9.880 1.042 0.877 1.00 0.00 C ATOM 128 O VAL A 9 -8.688 0.832 0.804 1.00 0.00 O ATOM 129 CB VAL A 9 -11.704 2.118 -0.370 1.00 0.00 C ATOM 130 CG1 VAL A 9 -10.847 3.376 -0.509 1.00 0.00 C ATOM 131 CG2 VAL A 9 -12.683 1.996 -1.536 1.00 0.00 C ATOM 0 H VAL A 9 -12.646 -0.175 -0.277 1.00 0.00 H new ATOM 0 HA VAL A 9 -10.233 0.781 -1.243 1.00 0.00 H new ATOM 0 HB VAL A 9 -12.276 2.190 0.555 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.492 4.254 -0.544 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -10.174 3.454 0.345 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.262 3.318 -1.427 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -13.323 2.878 -1.568 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -12.128 1.917 -2.471 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -13.298 1.106 -1.403 1.00 0.00 H new ATOM 141 N ASP A 10 -10.442 1.403 1.991 1.00 0.00 N ATOM 142 CA ASP A 10 -9.634 1.584 3.223 1.00 0.00 C ATOM 143 C ASP A 10 -8.668 0.413 3.369 1.00 0.00 C ATOM 144 O ASP A 10 -7.543 0.577 3.781 1.00 0.00 O ATOM 145 CB ASP A 10 -10.589 1.643 4.410 1.00 0.00 C ATOM 146 CG ASP A 10 -9.797 1.619 5.719 1.00 0.00 C ATOM 147 OD1 ASP A 10 -9.185 0.603 6.000 1.00 0.00 O ATOM 148 OD2 ASP A 10 -9.816 2.620 6.418 1.00 0.00 O ATOM 0 H ASP A 10 -11.440 1.583 2.102 1.00 0.00 H new ATOM 0 HA ASP A 10 -9.053 2.505 3.175 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -11.193 2.549 4.357 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -11.277 0.799 4.376 1.00 0.00 H new ATOM 153 N LYS A 11 -9.089 -0.760 2.991 1.00 0.00 N ATOM 154 CA LYS A 11 -8.175 -1.930 3.069 1.00 0.00 C ATOM 155 C LYS A 11 -7.186 -1.823 1.923 1.00 0.00 C ATOM 156 O LYS A 11 -6.022 -2.124 2.060 1.00 0.00 O ATOM 157 CB LYS A 11 -8.959 -3.233 2.934 1.00 0.00 C ATOM 158 CG LYS A 11 -9.944 -3.380 4.093 1.00 0.00 C ATOM 159 CD LYS A 11 -10.642 -4.740 3.994 1.00 0.00 C ATOM 160 CE LYS A 11 -11.882 -4.747 4.887 1.00 0.00 C ATOM 161 NZ LYS A 11 -12.352 -6.149 5.077 1.00 0.00 N ATOM 0 H LYS A 11 -10.023 -0.958 2.633 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.663 -1.934 4.031 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.497 -3.245 1.986 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.272 -4.079 2.922 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.419 -3.296 5.045 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.681 -2.577 4.064 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.925 -4.940 2.961 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.959 -5.533 4.297 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.650 -4.296 5.852 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.671 -4.146 4.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.196 -6.153 5.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.589 -6.564 4.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.600 -6.710 5.526 1.00 0.00 H new ATOM 175 N LEU A 12 -7.632 -1.379 0.785 1.00 0.00 N ATOM 176 CA LEU A 12 -6.701 -1.239 -0.341 1.00 0.00 C ATOM 177 C LEU A 12 -5.628 -0.256 0.091 1.00 0.00 C ATOM 178 O LEU A 12 -4.470 -0.587 0.146 1.00 0.00 O ATOM 179 CB LEU A 12 -7.441 -0.718 -1.553 1.00 0.00 C ATOM 180 CG LEU A 12 -8.385 -1.771 -2.213 1.00 0.00 C ATOM 181 CD1 LEU A 12 -8.009 -1.903 -3.679 1.00 0.00 C ATOM 182 CD2 LEU A 12 -8.306 -3.180 -1.597 1.00 0.00 C ATOM 0 H LEU A 12 -8.598 -1.111 0.595 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.256 -2.197 -0.609 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.029 0.152 -1.262 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.716 -0.379 -2.293 1.00 0.00 H new ATOM 0 HG LEU A 12 -9.399 -1.404 -2.054 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.659 -2.636 -4.157 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.125 -0.938 -4.173 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.972 -2.230 -3.761 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.995 -3.844 -2.118 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.290 -3.563 -1.694 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.576 -3.132 -0.542 1.00 0.00 H new ATOM 194 N ILE A 13 -6.015 0.943 0.447 1.00 0.00 N ATOM 195 CA ILE A 13 -5.036 1.954 0.932 1.00 0.00 C ATOM 196 C ILE A 13 -3.917 1.259 1.725 1.00 0.00 C ATOM 197 O ILE A 13 -2.747 1.526 1.539 1.00 0.00 O ATOM 198 CB ILE A 13 -5.815 2.914 1.842 1.00 0.00 C ATOM 199 CG1 ILE A 13 -6.371 4.072 1.011 1.00 0.00 C ATOM 200 CG2 ILE A 13 -4.919 3.459 2.962 1.00 0.00 C ATOM 201 CD1 ILE A 13 -7.343 3.553 -0.046 1.00 0.00 C ATOM 0 H ILE A 13 -6.982 1.265 0.420 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.573 2.490 0.103 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.637 2.364 2.300 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.879 4.784 1.662 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.553 4.608 0.530 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.495 4.136 3.592 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.546 2.631 3.565 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.078 3.997 2.525 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -7.729 4.390 -0.628 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.824 2.859 -0.708 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -8.171 3.038 0.442 1.00 0.00 H new ATOM 213 N GLN A 14 -4.280 0.365 2.601 1.00 0.00 N ATOM 214 CA GLN A 14 -3.252 -0.342 3.389 1.00 0.00 C ATOM 215 C GLN A 14 -2.326 -1.095 2.438 1.00 0.00 C ATOM 216 O GLN A 14 -1.121 -1.061 2.584 1.00 0.00 O ATOM 217 CB GLN A 14 -3.920 -1.324 4.345 1.00 0.00 C ATOM 218 CG GLN A 14 -4.789 -0.564 5.346 1.00 0.00 C ATOM 219 CD GLN A 14 -5.193 -1.496 6.488 1.00 0.00 C ATOM 220 OE1 GLN A 14 -4.372 -2.218 7.018 1.00 0.00 O ATOM 221 NE2 GLN A 14 -6.434 -1.512 6.891 1.00 0.00 N ATOM 0 H GLN A 14 -5.244 0.098 2.800 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.675 0.378 3.969 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.530 -2.033 3.785 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.163 -1.903 4.873 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.243 0.293 5.739 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.678 -0.175 4.849 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.123 -0.906 6.446 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -6.715 -2.131 7.651 1.00 0.00 H new ATOM 230 N GLN A 15 -2.871 -1.773 1.456 1.00 0.00 N ATOM 231 CA GLN A 15 -1.981 -2.512 0.509 1.00 0.00 C ATOM 232 C GLN A 15 -0.869 -1.575 0.029 1.00 0.00 C ATOM 233 O GLN A 15 0.190 -2.010 -0.350 1.00 0.00 O ATOM 234 CB GLN A 15 -2.781 -3.082 -0.694 1.00 0.00 C ATOM 235 CG GLN A 15 -3.242 -1.974 -1.693 1.00 0.00 C ATOM 236 CD GLN A 15 -2.804 -2.301 -3.124 1.00 0.00 C ATOM 237 OE1 GLN A 15 -1.728 -2.819 -3.346 1.00 0.00 O ATOM 238 NE2 GLN A 15 -3.614 -2.011 -4.106 1.00 0.00 N ATOM 0 H GLN A 15 -3.872 -1.846 1.272 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.540 -3.361 1.031 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.164 -3.808 -1.223 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.655 -3.617 -0.323 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.327 -1.875 -1.656 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.824 -1.013 -1.393 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.516 -1.576 -3.912 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.345 -2.219 -5.068 1.00 0.00 H new ATOM 247 N ALA A 16 -1.106 -0.288 0.063 1.00 0.00 N ATOM 248 CA ALA A 16 -0.065 0.689 -0.380 1.00 0.00 C ATOM 249 C ALA A 16 0.879 0.986 0.785 1.00 0.00 C ATOM 250 O ALA A 16 2.074 1.109 0.607 1.00 0.00 O ATOM 251 CB ALA A 16 -0.750 1.985 -0.822 1.00 0.00 C ATOM 0 H ALA A 16 -1.981 0.130 0.380 1.00 0.00 H new ATOM 0 HA ALA A 16 0.503 0.271 -1.211 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.004 2.702 -1.147 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.430 1.774 -1.648 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.312 2.402 0.013 1.00 0.00 H new ATOM 257 N THR A 17 0.368 1.090 1.985 1.00 0.00 N ATOM 258 CA THR A 17 1.259 1.360 3.134 1.00 0.00 C ATOM 259 C THR A 17 2.384 0.318 3.114 1.00 0.00 C ATOM 260 O THR A 17 3.526 0.616 3.397 1.00 0.00 O ATOM 261 CB THR A 17 0.430 1.271 4.427 1.00 0.00 C ATOM 262 OG1 THR A 17 -0.103 2.552 4.730 1.00 0.00 O ATOM 263 CG2 THR A 17 1.292 0.796 5.593 1.00 0.00 C ATOM 0 H THR A 17 -0.623 0.999 2.210 1.00 0.00 H new ATOM 0 HA THR A 17 1.700 2.355 3.079 1.00 0.00 H new ATOM 0 HB THR A 17 -0.376 0.553 4.275 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.633 2.499 5.552 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.684 0.741 6.496 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.697 -0.190 5.368 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.111 1.498 5.749 1.00 0.00 H new