USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 98 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 11 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 174:sc= -0.898 (180deg=-0.913) USER MOD Single : A 19 LYS NZ :NH3+ -174:sc= -5.37! (180deg=-5.58!) USER MOD ----------------------------------------------------------------- ATOM 123 N VAL A 9 2.664 0.560 1.506 1.00 0.00 N ATOM 124 CA VAL A 9 1.742 0.011 0.521 1.00 0.00 C ATOM 125 C VAL A 9 0.734 -0.914 1.190 1.00 0.00 C ATOM 126 O VAL A 9 -0.435 -0.954 0.810 1.00 0.00 O ATOM 127 CB VAL A 9 2.486 -0.768 -0.580 1.00 0.00 C ATOM 128 CG1 VAL A 9 1.525 -1.178 -1.685 1.00 0.00 C ATOM 129 CG2 VAL A 9 3.631 0.063 -1.139 1.00 0.00 C ATOM 0 HA VAL A 9 1.223 0.853 0.063 1.00 0.00 H new ATOM 0 HB VAL A 9 2.905 -1.673 -0.141 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.068 -1.727 -2.454 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.743 -1.813 -1.270 1.00 0.00 H new ATOM 0 HG13 VAL A 9 1.075 -0.288 -2.124 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.146 -0.503 -1.916 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.237 0.986 -1.563 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.332 0.301 -0.339 1.00 0.00 H new ATOM 139 N GLY A 10 1.192 -1.642 2.204 1.00 0.00 N ATOM 140 CA GLY A 10 0.312 -2.540 2.923 1.00 0.00 C ATOM 141 C GLY A 10 -0.820 -1.789 3.584 1.00 0.00 C ATOM 142 O GLY A 10 -1.916 -2.323 3.758 1.00 0.00 O ATOM 0 H GLY A 10 2.155 -1.625 2.539 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.094 -3.282 2.236 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.881 -3.082 3.678 1.00 0.00 H new ATOM 146 N SER A 11 -0.555 -0.536 3.940 1.00 0.00 N ATOM 147 CA SER A 11 -1.558 0.305 4.573 1.00 0.00 C ATOM 148 C SER A 11 -2.477 0.905 3.520 1.00 0.00 C ATOM 149 O SER A 11 -3.700 0.879 3.659 1.00 0.00 O ATOM 150 CB SER A 11 -0.894 1.415 5.391 1.00 0.00 C ATOM 151 OG SER A 11 -0.733 1.025 6.743 1.00 0.00 O ATOM 0 H SER A 11 0.348 -0.083 3.800 1.00 0.00 H new ATOM 0 HA SER A 11 -2.150 -0.312 5.249 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.078 1.656 4.961 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.499 2.320 5.340 1.00 0.00 H new ATOM 0 HG SER A 11 -0.305 1.750 7.244 1.00 0.00 H new ATOM 157 N ALA A 12 -1.881 1.418 2.448 1.00 0.00 N ATOM 158 CA ALA A 12 -2.650 1.992 1.356 1.00 0.00 C ATOM 159 C ALA A 12 -3.370 0.889 0.597 1.00 0.00 C ATOM 160 O ALA A 12 -4.293 1.139 -0.179 1.00 0.00 O ATOM 161 CB ALA A 12 -1.750 2.789 0.425 1.00 0.00 C ATOM 0 H ALA A 12 -0.870 1.447 2.315 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.392 2.675 1.769 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.346 3.210 -0.385 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.274 3.596 0.982 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.984 2.134 0.010 1.00 0.00 H new ATOM 167 N LEU A 13 -2.932 -0.336 0.846 1.00 0.00 N ATOM 168 CA LEU A 13 -3.503 -1.515 0.224 1.00 0.00 C ATOM 169 C LEU A 13 -4.924 -1.754 0.719 1.00 0.00 C ATOM 170 O LEU A 13 -5.757 -2.303 -0.002 1.00 0.00 O ATOM 171 CB LEU A 13 -2.626 -2.721 0.524 1.00 0.00 C ATOM 172 CG LEU A 13 -1.633 -3.086 -0.579 1.00 0.00 C ATOM 173 CD1 LEU A 13 -0.613 -4.092 -0.067 1.00 0.00 C ATOM 174 CD2 LEU A 13 -2.364 -3.636 -1.794 1.00 0.00 C ATOM 0 H LEU A 13 -2.166 -0.538 1.489 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.546 -1.360 -0.854 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.072 -2.529 1.443 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.269 -3.581 0.713 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.103 -2.182 -0.878 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.086 -4.340 -0.866 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.067 -3.661 0.772 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.126 -4.996 0.260 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.641 -3.890 -2.569 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.921 -4.529 -1.510 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.054 -2.883 -2.175 1.00 0.00 H new ATOM 186 N GLY A 14 -5.203 -1.319 1.944 1.00 0.00 N ATOM 187 CA GLY A 14 -6.532 -1.478 2.495 1.00 0.00 C ATOM 188 C GLY A 14 -7.420 -0.327 2.092 1.00 0.00 C ATOM 189 O GLY A 14 -8.642 -0.460 2.021 1.00 0.00 O ATOM 0 H GLY A 14 -4.533 -0.861 2.562 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.965 -2.416 2.148 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.475 -1.536 3.582 1.00 0.00 H new ATOM 193 N GLY A 15 -6.789 0.807 1.809 1.00 0.00 N ATOM 194 CA GLY A 15 -7.517 1.981 1.393 1.00 0.00 C ATOM 195 C GLY A 15 -7.975 1.877 -0.047 1.00 0.00 C ATOM 196 O GLY A 15 -9.118 2.197 -0.369 1.00 0.00 O ATOM 0 H GLY A 15 -5.778 0.930 1.862 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.383 2.121 2.041 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.885 2.861 1.511 1.00 0.00 H new ATOM 200 N LEU A 16 -7.082 1.402 -0.913 1.00 0.00 N ATOM 201 CA LEU A 16 -7.395 1.226 -2.323 1.00 0.00 C ATOM 202 C LEU A 16 -8.243 -0.025 -2.516 1.00 0.00 C ATOM 203 O LEU A 16 -8.858 -0.230 -3.562 1.00 0.00 O ATOM 204 CB LEU A 16 -6.106 1.103 -3.133 1.00 0.00 C ATOM 205 CG LEU A 16 -5.270 2.383 -3.223 1.00 0.00 C ATOM 206 CD1 LEU A 16 -3.803 2.088 -2.943 1.00 0.00 C ATOM 207 CD2 LEU A 16 -5.435 3.033 -4.589 1.00 0.00 C ATOM 0 H LEU A 16 -6.132 1.132 -0.658 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.954 2.095 -2.670 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.492 0.317 -2.693 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.359 0.781 -4.143 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.628 3.080 -2.465 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.227 3.011 -3.012 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.701 1.670 -1.941 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.430 1.372 -3.675 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.834 3.941 -4.635 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.106 2.340 -5.364 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.484 3.284 -4.748 1.00 0.00 H new ATOM 219 N LEU A 17 -8.257 -0.855 -1.482 1.00 0.00 N ATOM 220 CA LEU A 17 -9.000 -2.094 -1.481 1.00 0.00 C ATOM 221 C LEU A 17 -10.484 -1.823 -1.304 1.00 0.00 C ATOM 222 O LEU A 17 -11.327 -2.649 -1.650 1.00 0.00 O ATOM 223 CB LEU A 17 -8.478 -3.012 -0.365 1.00 0.00 C ATOM 224 CG LEU A 17 -9.393 -4.174 0.034 1.00 0.00 C ATOM 225 CD1 LEU A 17 -9.259 -5.327 -0.951 1.00 0.00 C ATOM 226 CD2 LEU A 17 -9.072 -4.640 1.447 1.00 0.00 C ATOM 0 H LEU A 17 -7.747 -0.680 -0.616 1.00 0.00 H new ATOM 0 HA LEU A 17 -8.860 -2.593 -2.440 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.519 -3.423 -0.679 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.290 -2.404 0.520 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.425 -3.823 0.010 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -9.917 -6.142 -0.649 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -9.536 -4.987 -1.949 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.227 -5.679 -0.961 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -9.730 -5.466 1.716 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.035 -4.973 1.494 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -9.220 -3.816 2.145 1.00 0.00 H new ATOM 238 N LYS A 18 -10.793 -0.666 -0.739 1.00 0.00 N ATOM 239 CA LYS A 18 -12.167 -0.296 -0.491 1.00 0.00 C ATOM 240 C LYS A 18 -12.962 -0.221 -1.795 1.00 0.00 C ATOM 241 O LYS A 18 -14.049 -0.788 -1.899 1.00 0.00 O ATOM 242 CB LYS A 18 -12.227 1.020 0.314 1.00 0.00 C ATOM 243 CG LYS A 18 -12.725 2.243 -0.452 1.00 0.00 C ATOM 244 CD LYS A 18 -11.759 3.411 -0.338 1.00 0.00 C ATOM 245 CE LYS A 18 -11.028 3.648 -1.649 1.00 0.00 C ATOM 246 NZ LYS A 18 -11.678 4.712 -2.464 1.00 0.00 N ATOM 0 H LYS A 18 -10.107 0.029 -0.446 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.638 -1.071 0.113 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.874 0.867 1.178 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.230 1.236 0.697 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.860 1.984 -1.502 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.701 2.540 -0.068 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.304 4.311 -0.054 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.037 3.213 0.454 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.995 3.929 -1.443 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.998 2.720 -2.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.094 4.914 -3.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.619 4.390 -2.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.776 5.576 -1.893 1.00 0.00 H new ATOM 260 N LYS A 19 -12.414 0.475 -2.789 1.00 0.00 N ATOM 261 CA LYS A 19 -13.080 0.613 -4.077 1.00 0.00 C ATOM 262 C LYS A 19 -12.632 -0.474 -5.055 1.00 0.00 C ATOM 263 O LYS A 19 -13.207 -0.631 -6.132 1.00 0.00 O ATOM 264 CB LYS A 19 -12.831 2.016 -4.648 1.00 0.00 C ATOM 265 CG LYS A 19 -11.782 2.077 -5.746 1.00 0.00 C ATOM 266 CD LYS A 19 -10.454 1.507 -5.288 1.00 0.00 C ATOM 267 CE LYS A 19 -9.776 2.406 -4.279 1.00 0.00 C ATOM 268 NZ LYS A 19 -8.458 2.898 -4.766 1.00 0.00 N ATOM 0 H LYS A 19 -11.513 0.950 -2.725 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.152 0.486 -3.928 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -13.770 2.406 -5.040 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -12.526 2.675 -3.835 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -12.134 1.524 -6.616 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.645 3.112 -6.060 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.613 0.522 -4.849 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.801 1.370 -6.150 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.422 3.256 -4.060 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.637 1.862 -3.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.982 3.426 -4.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.868 2.089 -5.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.602 3.523 -5.585 1.00 0.00 H new ATOM 282 N ILE A 20 -11.581 -1.199 -4.680 1.00 0.00 N ATOM 283 CA ILE A 20 -11.030 -2.247 -5.526 1.00 0.00 C ATOM 284 C ILE A 20 -12.117 -3.192 -6.037 1.00 0.00 C ATOM 285 O ILE A 20 -11.961 -3.722 -7.157 1.00 0.00 O ATOM 286 CB ILE A 20 -9.944 -3.053 -4.780 1.00 0.00 C ATOM 287 CG1 ILE A 20 -9.024 -3.758 -5.779 1.00 0.00 C ATOM 288 CG2 ILE A 20 -10.574 -4.061 -3.826 1.00 0.00 C ATOM 289 CD1 ILE A 20 -7.553 -3.608 -5.454 1.00 0.00 C ATOM 290 OXT ILE A 20 -13.113 -3.394 -5.311 1.00 0.00 O ATOM 0 H ILE A 20 -11.094 -1.077 -3.792 1.00 0.00 H new ATOM 0 HA ILE A 20 -10.575 -1.753 -6.385 1.00 0.00 H new ATOM 0 HB ILE A 20 -9.347 -2.358 -4.189 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -9.276 -4.818 -5.807 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -9.210 -3.360 -6.776 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -9.789 -4.616 -3.313 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -11.185 -3.535 -3.093 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -11.199 -4.754 -4.389 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.960 -4.132 -6.203 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -7.286 -2.551 -5.454 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.353 -4.032 -4.470 1.00 0.00 H new