USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 128 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 LYS NZ :NH3+ 153:sc= -1.64! (180deg=-3.16!) USER MOD Single : A 11 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0281) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 7 -5.765 1.374 -0.995 1.00 0.00 N ATOM 105 CA PRO A 7 -4.801 0.656 -1.852 1.00 0.00 C ATOM 106 C PRO A 7 -3.574 1.486 -2.248 1.00 0.00 C ATOM 107 O PRO A 7 -2.456 0.997 -2.175 1.00 0.00 O ATOM 108 CB PRO A 7 -5.623 0.293 -3.072 1.00 0.00 C ATOM 109 CG PRO A 7 -6.999 0.133 -2.541 1.00 0.00 C ATOM 110 CD PRO A 7 -7.154 1.155 -1.456 1.00 0.00 C ATOM 0 HA PRO A 7 -4.372 -0.199 -1.328 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.576 1.073 -3.832 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.265 -0.626 -3.536 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.739 0.285 -3.327 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.151 -0.874 -2.151 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.603 2.075 -1.831 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.793 0.793 -0.651 1.00 0.00 H new ATOM 118 N LYS A 8 -3.781 2.742 -2.622 1.00 0.00 N ATOM 119 CA LYS A 8 -2.672 3.619 -3.002 1.00 0.00 C ATOM 120 C LYS A 8 -1.731 3.883 -1.817 1.00 0.00 C ATOM 121 O LYS A 8 -0.513 3.934 -1.974 1.00 0.00 O ATOM 122 CB LYS A 8 -3.175 4.939 -3.617 1.00 0.00 C ATOM 123 CG LYS A 8 -4.052 5.799 -2.705 1.00 0.00 C ATOM 124 CD LYS A 8 -4.511 7.104 -3.381 1.00 0.00 C ATOM 125 CE LYS A 8 -3.408 8.185 -3.479 1.00 0.00 C ATOM 126 NZ LYS A 8 -2.241 7.797 -4.313 1.00 0.00 N1+ ATOM 0 H LYS A 8 -4.701 3.179 -2.672 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.100 3.097 -3.769 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.311 5.529 -3.923 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.739 4.707 -4.521 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.927 5.224 -2.402 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.499 6.040 -1.797 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.870 6.874 -4.384 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.356 7.511 -2.825 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.845 9.096 -3.888 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.058 8.422 -2.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.795 8.651 -4.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.551 7.284 -3.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.559 7.184 -5.091 1.00 0.00 H new ATOM 140 N ILE A 9 -2.301 3.992 -0.632 1.00 0.00 N ATOM 141 CA ILE A 9 -1.528 4.235 0.574 1.00 0.00 C ATOM 142 C ILE A 9 -0.823 2.941 0.960 1.00 0.00 C ATOM 143 O ILE A 9 0.337 2.942 1.392 1.00 0.00 O ATOM 144 CB ILE A 9 -2.440 4.708 1.744 1.00 0.00 C ATOM 145 CG1 ILE A 9 -3.212 5.977 1.341 1.00 0.00 C ATOM 146 CG2 ILE A 9 -1.614 4.966 3.004 1.00 0.00 C ATOM 147 CD1 ILE A 9 -4.180 6.477 2.397 1.00 0.00 C ATOM 0 H ILE A 9 -3.306 3.915 -0.477 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.802 5.025 0.380 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.157 3.916 1.961 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.497 6.768 1.116 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.765 5.777 0.423 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.271 5.296 3.809 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.108 4.048 3.302 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.873 5.739 2.801 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.683 7.374 2.034 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.921 5.705 2.606 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.633 6.712 3.310 1.00 0.00 H new ATOM 159 N LEU A 10 -1.530 1.842 0.756 1.00 0.00 N ATOM 160 CA LEU A 10 -1.023 0.511 1.001 1.00 0.00 C ATOM 161 C LEU A 10 0.193 0.250 0.132 1.00 0.00 C ATOM 162 O LEU A 10 1.209 -0.202 0.619 1.00 0.00 O ATOM 163 CB LEU A 10 -2.106 -0.533 0.718 1.00 0.00 C ATOM 164 CG LEU A 10 -1.703 -2.003 0.879 1.00 0.00 C ATOM 165 CD1 LEU A 10 -1.298 -2.317 2.314 1.00 0.00 C ATOM 166 CD2 LEU A 10 -2.833 -2.905 0.430 1.00 0.00 C ATOM 0 H LEU A 10 -2.489 1.855 0.409 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.733 0.435 2.049 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.949 -0.337 1.380 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.461 -0.387 -0.302 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.834 -2.187 0.248 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.019 -3.368 2.392 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.450 -1.694 2.597 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.136 -2.114 2.981 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.536 -3.947 0.549 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.718 -2.709 1.036 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.060 -2.710 -0.618 1.00 0.00 H new ATOM 178 N LYS A 11 0.083 0.569 -1.149 1.00 0.00 N ATOM 179 CA LYS A 11 1.182 0.386 -2.084 1.00 0.00 C ATOM 180 C LYS A 11 2.390 1.199 -1.683 1.00 0.00 C ATOM 181 O LYS A 11 3.518 0.775 -1.876 1.00 0.00 O ATOM 182 CB LYS A 11 0.772 0.727 -3.514 1.00 0.00 C ATOM 183 CG LYS A 11 -0.286 -0.197 -4.110 1.00 0.00 C ATOM 184 CD LYS A 11 0.154 -1.663 -4.121 1.00 0.00 C ATOM 185 CE LYS A 11 1.464 -1.877 -4.876 1.00 0.00 C ATOM 186 NZ LYS A 11 1.395 -1.425 -6.287 1.00 0.00 N1+ ATOM 0 H LYS A 11 -0.762 0.958 -1.566 1.00 0.00 H new ATOM 0 HA LYS A 11 1.449 -0.670 -2.050 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.396 1.750 -3.536 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.658 0.700 -4.148 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.209 -0.103 -3.539 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.508 0.120 -5.129 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.269 -2.012 -3.095 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.628 -2.270 -4.578 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.264 -1.340 -4.366 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.724 -2.935 -4.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.293 -1.640 -6.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.618 -1.918 -6.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.225 -0.399 -6.315 1.00 0.00 H new ATOM 200 N ARG A 12 2.153 2.358 -1.123 1.00 0.00 N ATOM 201 CA ARG A 12 3.229 3.184 -0.646 1.00 0.00 C ATOM 202 C ARG A 12 3.947 2.540 0.530 1.00 0.00 C ATOM 203 O ARG A 12 5.146 2.266 0.436 1.00 0.00 O ATOM 204 CB ARG A 12 2.760 4.598 -0.328 1.00 0.00 C ATOM 205 CG ARG A 12 2.496 5.453 -1.563 1.00 0.00 C ATOM 206 CD ARG A 12 3.783 5.669 -2.353 1.00 0.00 C ATOM 207 NE ARG A 12 4.825 6.287 -1.512 1.00 0.00 N ATOM 208 CZ ARG A 12 6.149 6.066 -1.595 1.00 0.00 C ATOM 209 NH1 ARG A 12 6.649 5.268 -2.538 1.00 0.00 N1+ ATOM 210 NH2 ARG A 12 6.970 6.664 -0.740 1.00 0.00 N ATOM 0 H ARG A 12 1.221 2.750 -0.987 1.00 0.00 H new ATOM 0 HA ARG A 12 3.955 3.271 -1.454 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.848 4.543 0.266 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.512 5.090 0.289 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.752 4.968 -2.195 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.081 6.415 -1.264 1.00 0.00 H new ATOM 0 HD2 ARG A 12 4.141 4.714 -2.738 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.582 6.306 -3.215 1.00 0.00 H new ATOM 0 HE ARG A 12 4.511 6.945 -0.799 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.026 4.817 -3.207 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.655 5.109 -2.590 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.596 7.287 -0.025 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.975 6.500 -0.798 1.00 0.00 H new ATOM 224 N ILE A 13 3.211 2.220 1.602 1.00 0.00 N ATOM 225 CA ILE A 13 3.833 1.607 2.785 1.00 0.00 C ATOM 226 C ILE A 13 4.465 0.256 2.437 1.00 0.00 C ATOM 227 O ILE A 13 5.527 -0.104 2.966 1.00 0.00 O ATOM 228 CB ILE A 13 2.864 1.466 4.006 1.00 0.00 C ATOM 229 CG1 ILE A 13 1.642 0.592 3.674 1.00 0.00 C ATOM 230 CG2 ILE A 13 2.425 2.842 4.494 1.00 0.00 C ATOM 231 CD1 ILE A 13 0.707 0.348 4.846 1.00 0.00 C ATOM 0 H ILE A 13 2.205 2.371 1.676 1.00 0.00 H new ATOM 0 HA ILE A 13 4.616 2.298 3.098 1.00 0.00 H new ATOM 0 HB ILE A 13 3.411 0.964 4.804 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.080 1.066 2.869 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.990 -0.369 3.297 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.751 2.729 5.343 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.300 3.416 4.799 1.00 0.00 H new ATOM 0 HG23 ILE A 13 1.909 3.366 3.689 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.126 -0.276 4.523 1.00 0.00 H new ATOM 0 HD12 ILE A 13 1.250 -0.156 5.646 1.00 0.00 H new ATOM 0 HD13 ILE A 13 0.325 1.301 5.212 1.00 0.00 H new ATOM 243 N LEU A 14 3.839 -0.448 1.503 1.00 0.00 N ATOM 244 CA LEU A 14 4.343 -1.708 1.011 1.00 0.00 C ATOM 245 C LEU A 14 5.600 -1.492 0.178 1.00 0.00 C ATOM 246 O LEU A 14 6.501 -2.311 0.213 1.00 0.00 O ATOM 247 CB LEU A 14 3.276 -2.436 0.175 1.00 0.00 C ATOM 248 CG LEU A 14 3.669 -3.800 -0.413 1.00 0.00 C ATOM 249 CD1 LEU A 14 3.957 -4.813 0.688 1.00 0.00 C ATOM 250 CD2 LEU A 14 2.582 -4.311 -1.344 1.00 0.00 C ATOM 0 H LEU A 14 2.964 -0.154 1.068 1.00 0.00 H new ATOM 0 HA LEU A 14 4.593 -2.329 1.871 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.393 -2.576 0.799 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.985 -1.783 -0.647 1.00 0.00 H new ATOM 0 HG LEU A 14 4.584 -3.667 -0.990 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.232 -5.768 0.241 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.778 -4.453 1.308 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.067 -4.944 1.304 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.877 -5.278 -1.751 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.650 -4.420 -0.790 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.439 -3.602 -2.160 1.00 0.00 H new ATOM 262 N ALA A 15 5.692 -0.358 -0.521 1.00 0.00 N ATOM 263 CA ALA A 15 6.842 -0.095 -1.382 1.00 0.00 C ATOM 264 C ALA A 15 8.085 0.134 -0.556 1.00 0.00 C ATOM 265 O ALA A 15 9.205 -0.098 -1.011 1.00 0.00 O ATOM 266 CB ALA A 15 6.586 1.100 -2.280 1.00 0.00 C ATOM 0 H ALA A 15 4.992 0.383 -0.507 1.00 0.00 H new ATOM 0 HA ALA A 15 6.996 -0.972 -2.011 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.458 1.274 -2.911 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.717 0.904 -2.908 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.399 1.982 -1.667 1.00 0.00 H new ATOM 272 N LYS A 16 7.884 0.590 0.656 1.00 0.00 N ATOM 273 CA LYS A 16 8.967 0.838 1.563 1.00 0.00 C ATOM 274 C LYS A 16 9.600 -0.472 2.020 1.00 0.00 C ATOM 275 O LYS A 16 10.823 -0.584 2.109 1.00 0.00 O ATOM 276 CB LYS A 16 8.473 1.624 2.765 1.00 0.00 C ATOM 277 CG LYS A 16 7.933 3.012 2.440 1.00 0.00 C ATOM 278 CD LYS A 16 7.458 3.730 3.696 1.00 0.00 C ATOM 279 CE LYS A 16 8.596 3.925 4.686 1.00 0.00 C ATOM 280 NZ LYS A 16 8.154 4.562 5.940 1.00 0.00 N1+ ATOM 0 H LYS A 16 6.961 0.799 1.038 1.00 0.00 H new ATOM 0 HA LYS A 16 9.724 1.423 1.041 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.689 1.051 3.260 1.00 0.00 H new ATOM 0 HB3 LYS A 16 9.292 1.725 3.477 1.00 0.00 H new ATOM 0 HG2 LYS A 16 8.710 3.602 1.953 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.108 2.927 1.733 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.038 4.699 3.426 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.659 3.156 4.165 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.045 2.958 4.913 1.00 0.00 H new ATOM 0 HE3 LYS A 16 9.372 4.537 4.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.967 4.672 6.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.750 5.497 5.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.433 3.967 6.396 1.00 0.00 H new ATOM 294 N ILE A 17 8.777 -1.461 2.278 1.00 0.00 N ATOM 295 CA ILE A 17 9.269 -2.732 2.771 1.00 0.00 C ATOM 296 C ILE A 17 9.573 -3.716 1.626 1.00 0.00 C ATOM 297 O ILE A 17 10.581 -4.426 1.654 1.00 0.00 O ATOM 298 CB ILE A 17 8.306 -3.375 3.837 1.00 0.00 C ATOM 299 CG1 ILE A 17 8.869 -4.718 4.355 1.00 0.00 C ATOM 300 CG2 ILE A 17 6.884 -3.537 3.296 1.00 0.00 C ATOM 301 CD1 ILE A 17 8.015 -5.392 5.414 1.00 0.00 C ATOM 0 H ILE A 17 7.765 -1.413 2.156 1.00 0.00 H new ATOM 0 HA ILE A 17 10.210 -2.519 3.278 1.00 0.00 H new ATOM 0 HB ILE A 17 8.249 -2.688 4.681 1.00 0.00 H new ATOM 0 HG12 ILE A 17 8.984 -5.399 3.512 1.00 0.00 H new ATOM 0 HG13 ILE A 17 9.865 -4.546 4.764 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.252 -3.984 4.063 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.486 -2.560 3.021 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.900 -4.182 2.418 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.485 -6.327 5.720 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.920 -4.734 6.278 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.026 -5.600 5.006 1.00 0.00 H new ATOM 313 N PHE A 18 8.742 -3.729 0.611 1.00 0.00 N ATOM 314 CA PHE A 18 8.895 -4.661 -0.476 1.00 0.00 C ATOM 315 C PHE A 18 9.606 -4.001 -1.651 1.00 0.00 C ATOM 316 O PHE A 18 8.984 -3.496 -2.598 1.00 0.00 O ATOM 317 CB PHE A 18 7.533 -5.250 -0.883 1.00 0.00 C ATOM 318 CG PHE A 18 7.600 -6.392 -1.859 1.00 0.00 C ATOM 319 CD1 PHE A 18 8.158 -7.603 -1.485 1.00 0.00 C ATOM 320 CD2 PHE A 18 7.083 -6.266 -3.134 1.00 0.00 C ATOM 321 CE1 PHE A 18 8.202 -8.661 -2.363 1.00 0.00 C ATOM 322 CE2 PHE A 18 7.127 -7.322 -4.019 1.00 0.00 C ATOM 323 CZ PHE A 18 7.688 -8.521 -3.631 1.00 0.00 C ATOM 0 H PHE A 18 7.946 -3.098 0.517 1.00 0.00 H new ATOM 0 HA PHE A 18 9.519 -5.490 -0.142 1.00 0.00 H new ATOM 0 HB2 PHE A 18 7.018 -5.590 0.016 1.00 0.00 H new ATOM 0 HB3 PHE A 18 6.926 -4.456 -1.317 1.00 0.00 H new ATOM 0 HD1 PHE A 18 8.564 -7.718 -0.491 1.00 0.00 H new ATOM 0 HD2 PHE A 18 6.640 -5.330 -3.441 1.00 0.00 H new ATOM 0 HE1 PHE A 18 8.639 -9.600 -2.057 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.723 -7.211 -5.014 1.00 0.00 H new ATOM 0 HZ PHE A 18 7.724 -9.350 -4.323 1.00 0.00 H new