USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=3 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+ 168:sc= -0.0289 (180deg=-0.24) USER MOD Single : A 11 LYS NZ :NH3+ 147:sc= 0.688 (180deg=0.254) USER MOD Single : A 16 LYS NZ :NH3+ -167:sc= -0.0143 (180deg=-0.197) USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 7 -5.434 1.087 -1.921 1.00 0.00 N ATOM 105 CA PRO A 7 -4.265 0.688 -2.711 1.00 0.00 C ATOM 106 C PRO A 7 -3.189 1.755 -2.755 1.00 0.00 C ATOM 107 O PRO A 7 -1.991 1.441 -2.737 1.00 0.00 O ATOM 108 CB PRO A 7 -4.831 0.432 -4.115 1.00 0.00 C ATOM 109 CG PRO A 7 -6.140 1.140 -4.143 1.00 0.00 C ATOM 110 CD PRO A 7 -6.662 1.095 -2.743 1.00 0.00 C ATOM 0 HA PRO A 7 -3.774 -0.182 -2.276 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.161 0.813 -4.885 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.956 -0.635 -4.301 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.020 2.169 -4.482 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.831 0.656 -4.833 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.289 1.958 -2.520 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.268 0.206 -2.568 1.00 0.00 H new ATOM 118 N LYS A 8 -3.615 3.014 -2.751 1.00 0.00 N ATOM 119 CA LYS A 8 -2.698 4.132 -2.833 1.00 0.00 C ATOM 120 C LYS A 8 -1.794 4.149 -1.622 1.00 0.00 C ATOM 121 O LYS A 8 -0.580 4.143 -1.748 1.00 0.00 O ATOM 122 CB LYS A 8 -3.451 5.463 -2.909 1.00 0.00 C ATOM 123 CG LYS A 8 -4.436 5.575 -4.057 1.00 0.00 C ATOM 124 CD LYS A 8 -3.756 5.510 -5.407 1.00 0.00 C ATOM 125 CE LYS A 8 -4.774 5.587 -6.532 1.00 0.00 C ATOM 126 NZ LYS A 8 -5.571 6.842 -6.495 1.00 0.00 N1+ ATOM 0 H LYS A 8 -4.598 3.281 -2.691 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.107 4.010 -3.740 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.988 5.614 -1.973 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.724 6.271 -2.993 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.169 4.772 -3.983 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.983 6.514 -3.973 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.043 6.330 -5.499 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.188 4.583 -5.488 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.258 5.516 -7.490 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.446 4.732 -6.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.101 6.943 -7.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.237 6.807 -5.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.933 7.655 -6.378 1.00 0.00 H new ATOM 140 N ILE A 9 -2.403 4.096 -0.463 1.00 0.00 N ATOM 141 CA ILE A 9 -1.685 4.203 0.790 1.00 0.00 C ATOM 142 C ILE A 9 -0.978 2.891 1.120 1.00 0.00 C ATOM 143 O ILE A 9 0.219 2.885 1.461 1.00 0.00 O ATOM 144 CB ILE A 9 -2.649 4.586 1.950 1.00 0.00 C ATOM 145 CG1 ILE A 9 -3.412 5.877 1.597 1.00 0.00 C ATOM 146 CG2 ILE A 9 -1.873 4.763 3.260 1.00 0.00 C ATOM 147 CD1 ILE A 9 -4.443 6.300 2.625 1.00 0.00 C ATOM 0 H ILE A 9 -3.411 3.977 -0.358 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.939 4.990 0.680 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.369 3.779 2.087 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.692 6.686 1.469 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.910 5.739 0.637 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.564 5.031 4.059 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.369 3.830 3.513 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.133 5.554 3.140 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.931 7.217 2.295 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.188 5.513 2.738 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.952 6.475 3.582 1.00 0.00 H new ATOM 159 N LEU A 10 -1.708 1.787 0.966 1.00 0.00 N ATOM 160 CA LEU A 10 -1.221 0.469 1.307 1.00 0.00 C ATOM 161 C LEU A 10 0.009 0.118 0.486 1.00 0.00 C ATOM 162 O LEU A 10 1.045 -0.207 1.058 1.00 0.00 O ATOM 163 CB LEU A 10 -2.365 -0.574 1.145 1.00 0.00 C ATOM 164 CG LEU A 10 -2.156 -2.024 1.662 1.00 0.00 C ATOM 165 CD1 LEU A 10 -1.200 -2.830 0.796 1.00 0.00 C ATOM 166 CD2 LEU A 10 -1.691 -2.023 3.113 1.00 0.00 C ATOM 0 H LEU A 10 -2.659 1.792 0.598 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.909 0.456 2.351 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.246 -0.173 1.645 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.602 -0.637 0.083 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.127 -2.515 1.601 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.094 -3.834 1.208 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.594 -2.893 -0.218 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.226 -2.341 0.777 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.552 -3.050 3.451 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.747 -1.484 3.192 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.441 -1.535 3.735 1.00 0.00 H new ATOM 178 N LYS A 11 -0.077 0.229 -0.845 1.00 0.00 N ATOM 179 CA LYS A 11 1.057 -0.136 -1.674 1.00 0.00 C ATOM 180 C LYS A 11 2.232 0.809 -1.468 1.00 0.00 C ATOM 181 O LYS A 11 3.355 0.396 -1.579 1.00 0.00 O ATOM 182 CB LYS A 11 0.697 -0.308 -3.171 1.00 0.00 C ATOM 183 CG LYS A 11 1.900 -0.631 -4.087 1.00 0.00 C ATOM 184 CD LYS A 11 2.666 -1.890 -3.646 1.00 0.00 C ATOM 185 CE LYS A 11 3.948 -2.068 -4.455 1.00 0.00 C ATOM 186 NZ LYS A 11 4.753 -3.233 -4.012 1.00 0.00 N1+ ATOM 0 H LYS A 11 -0.898 0.560 -1.351 1.00 0.00 H new ATOM 0 HA LYS A 11 1.371 -1.124 -1.337 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.040 -1.106 -3.265 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.222 0.607 -3.525 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.546 -0.766 -5.109 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.582 0.219 -4.096 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.909 -1.818 -2.586 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.031 -2.767 -3.769 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.693 -2.188 -5.508 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.551 -1.164 -4.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.241 -3.649 -4.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.456 -2.923 -3.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.127 -3.945 -3.584 1.00 0.00 H new ATOM 200 N ARG A 12 1.976 2.062 -1.133 1.00 0.00 N ATOM 201 CA ARG A 12 3.077 2.975 -0.855 1.00 0.00 C ATOM 202 C ARG A 12 3.860 2.542 0.371 1.00 0.00 C ATOM 203 O ARG A 12 5.072 2.320 0.282 1.00 0.00 O ATOM 204 CB ARG A 12 2.627 4.414 -0.725 1.00 0.00 C ATOM 205 CG ARG A 12 2.315 5.078 -2.045 1.00 0.00 C ATOM 206 CD ARG A 12 1.889 6.513 -1.839 1.00 0.00 C ATOM 207 NE ARG A 12 2.906 7.293 -1.121 1.00 0.00 N ATOM 208 CZ ARG A 12 2.838 8.597 -0.870 1.00 0.00 C ATOM 209 NH1 ARG A 12 1.813 9.318 -1.332 1.00 0.00 N1+ ATOM 210 NH2 ARG A 12 3.804 9.186 -0.172 1.00 0.00 N ATOM 0 H ARG A 12 1.043 2.465 -1.048 1.00 0.00 H new ATOM 0 HA ARG A 12 3.738 2.927 -1.720 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.741 4.452 -0.092 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.406 4.984 -0.218 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.193 5.044 -2.690 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.523 4.529 -2.555 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.694 6.975 -2.807 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.953 6.536 -1.280 1.00 0.00 H new ATOM 0 HE ARG A 12 3.731 6.794 -0.788 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.079 8.869 -1.879 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.764 10.318 -1.137 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.594 8.638 0.169 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.755 10.186 0.023 1.00 0.00 H new ATOM 224 N ILE A 13 3.162 2.358 1.490 1.00 0.00 N ATOM 225 CA ILE A 13 3.794 1.908 2.739 1.00 0.00 C ATOM 226 C ILE A 13 4.462 0.548 2.513 1.00 0.00 C ATOM 227 O ILE A 13 5.606 0.306 2.935 1.00 0.00 O ATOM 228 CB ILE A 13 2.755 1.806 3.901 1.00 0.00 C ATOM 229 CG1 ILE A 13 2.120 3.181 4.203 1.00 0.00 C ATOM 230 CG2 ILE A 13 3.382 1.217 5.165 1.00 0.00 C ATOM 231 CD1 ILE A 13 3.108 4.252 4.648 1.00 0.00 C ATOM 0 H ILE A 13 2.156 2.513 1.562 1.00 0.00 H new ATOM 0 HA ILE A 13 4.544 2.645 3.027 1.00 0.00 H new ATOM 0 HB ILE A 13 1.967 1.129 3.571 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.602 3.531 3.310 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.366 3.055 4.980 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.630 1.161 5.952 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.759 0.217 4.952 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.204 1.853 5.493 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.574 5.183 4.838 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.609 3.928 5.560 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.849 4.412 3.865 1.00 0.00 H new ATOM 243 N LEU A 14 3.772 -0.300 1.781 1.00 0.00 N ATOM 244 CA LEU A 14 4.281 -1.599 1.452 1.00 0.00 C ATOM 245 C LEU A 14 5.494 -1.491 0.534 1.00 0.00 C ATOM 246 O LEU A 14 6.378 -2.295 0.628 1.00 0.00 O ATOM 247 CB LEU A 14 3.194 -2.468 0.807 1.00 0.00 C ATOM 248 CG LEU A 14 3.586 -3.902 0.432 1.00 0.00 C ATOM 249 CD1 LEU A 14 3.986 -4.702 1.660 1.00 0.00 C ATOM 250 CD2 LEU A 14 2.447 -4.584 -0.292 1.00 0.00 C ATOM 0 H LEU A 14 2.846 -0.102 1.402 1.00 0.00 H new ATOM 0 HA LEU A 14 4.595 -2.079 2.379 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.347 -2.516 1.491 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.847 -1.964 -0.095 1.00 0.00 H new ATOM 0 HG LEU A 14 4.449 -3.853 -0.232 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.259 -5.714 1.362 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.838 -4.224 2.144 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.149 -4.742 2.357 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.739 -5.601 -0.552 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.570 -4.612 0.355 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.210 -4.031 -1.201 1.00 0.00 H new ATOM 262 N ALA A 15 5.566 -0.436 -0.290 1.00 0.00 N ATOM 263 CA ALA A 15 6.655 -0.280 -1.260 1.00 0.00 C ATOM 264 C ALA A 15 7.935 0.105 -0.577 1.00 0.00 C ATOM 265 O ALA A 15 9.007 0.041 -1.169 1.00 0.00 O ATOM 266 CB ALA A 15 6.313 0.735 -2.342 1.00 0.00 C ATOM 0 H ALA A 15 4.882 0.321 -0.303 1.00 0.00 H new ATOM 0 HA ALA A 15 6.791 -1.249 -1.741 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.147 0.819 -3.039 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.423 0.408 -2.879 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.124 1.706 -1.884 1.00 0.00 H new ATOM 272 N LYS A 16 7.824 0.544 0.656 1.00 0.00 N ATOM 273 CA LYS A 16 8.983 0.878 1.436 1.00 0.00 C ATOM 274 C LYS A 16 9.759 -0.402 1.733 1.00 0.00 C ATOM 275 O LYS A 16 10.991 -0.447 1.621 1.00 0.00 O ATOM 276 CB LYS A 16 8.575 1.595 2.733 1.00 0.00 C ATOM 277 CG LYS A 16 7.700 2.838 2.512 1.00 0.00 C ATOM 278 CD LYS A 16 8.374 3.882 1.618 1.00 0.00 C ATOM 279 CE LYS A 16 9.607 4.490 2.271 1.00 0.00 C ATOM 280 NZ LYS A 16 9.266 5.248 3.487 1.00 0.00 N1+ ATOM 0 H LYS A 16 6.935 0.677 1.138 1.00 0.00 H new ATOM 0 HA LYS A 16 9.621 1.562 0.876 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.037 0.893 3.370 1.00 0.00 H new ATOM 0 HB3 LYS A 16 9.476 1.889 3.272 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.754 2.536 2.062 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.465 3.288 3.476 1.00 0.00 H new ATOM 0 HD2 LYS A 16 8.657 3.420 0.672 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.661 4.673 1.385 1.00 0.00 H new ATOM 0 HE2 LYS A 16 10.313 3.698 2.523 1.00 0.00 H new ATOM 0 HE3 LYS A 16 10.107 5.149 1.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.082 5.823 3.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.456 5.870 3.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.019 4.587 4.251 1.00 0.00 H new ATOM 294 N ILE A 17 9.038 -1.445 2.099 1.00 0.00 N ATOM 295 CA ILE A 17 9.663 -2.736 2.349 1.00 0.00 C ATOM 296 C ILE A 17 9.656 -3.653 1.107 1.00 0.00 C ATOM 297 O ILE A 17 10.687 -4.190 0.721 1.00 0.00 O ATOM 298 CB ILE A 17 9.087 -3.472 3.595 1.00 0.00 C ATOM 299 CG1 ILE A 17 7.556 -3.623 3.510 1.00 0.00 C ATOM 300 CG2 ILE A 17 9.497 -2.745 4.873 1.00 0.00 C ATOM 301 CD1 ILE A 17 6.949 -4.406 4.655 1.00 0.00 C ATOM 0 H ILE A 17 8.027 -1.428 2.230 1.00 0.00 H new ATOM 0 HA ILE A 17 10.703 -2.503 2.577 1.00 0.00 H new ATOM 0 HB ILE A 17 9.507 -4.478 3.616 1.00 0.00 H new ATOM 0 HG12 ILE A 17 7.105 -2.631 3.482 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.301 -4.116 2.572 1.00 0.00 H new ATOM 0 HG21 ILE A 17 9.088 -3.269 5.737 1.00 0.00 H new ATOM 0 HG22 ILE A 17 10.584 -2.720 4.945 1.00 0.00 H new ATOM 0 HG23 ILE A 17 9.112 -1.726 4.851 1.00 0.00 H new ATOM 0 HD11 ILE A 17 5.869 -4.467 4.522 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.370 -5.411 4.672 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.170 -3.904 5.597 1.00 0.00 H new ATOM 313 N PHE A 18 8.520 -3.774 0.469 1.00 0.00 N ATOM 314 CA PHE A 18 8.339 -4.658 -0.660 1.00 0.00 C ATOM 315 C PHE A 18 8.048 -3.843 -1.918 1.00 0.00 C ATOM 316 O PHE A 18 6.927 -3.332 -2.111 1.00 0.00 O ATOM 317 CB PHE A 18 7.197 -5.649 -0.375 1.00 0.00 C ATOM 318 CG PHE A 18 6.975 -6.678 -1.451 1.00 0.00 C ATOM 319 CD1 PHE A 18 7.809 -7.772 -1.555 1.00 0.00 C ATOM 320 CD2 PHE A 18 5.928 -6.554 -2.347 1.00 0.00 C ATOM 321 CE1 PHE A 18 7.610 -8.723 -2.531 1.00 0.00 C ATOM 322 CE2 PHE A 18 5.723 -7.502 -3.327 1.00 0.00 C ATOM 323 CZ PHE A 18 6.566 -8.587 -3.419 1.00 0.00 C ATOM 0 H PHE A 18 7.680 -3.254 0.721 1.00 0.00 H new ATOM 0 HA PHE A 18 9.255 -5.227 -0.822 1.00 0.00 H new ATOM 0 HB2 PHE A 18 7.406 -6.163 0.563 1.00 0.00 H new ATOM 0 HB3 PHE A 18 6.274 -5.087 -0.232 1.00 0.00 H new ATOM 0 HD1 PHE A 18 8.629 -7.884 -0.861 1.00 0.00 H new ATOM 0 HD2 PHE A 18 5.264 -5.705 -2.278 1.00 0.00 H new ATOM 0 HE1 PHE A 18 8.271 -9.574 -2.600 1.00 0.00 H new ATOM 0 HE2 PHE A 18 4.903 -7.394 -4.021 1.00 0.00 H new ATOM 0 HZ PHE A 18 6.409 -9.330 -4.187 1.00 0.00 H new