USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 107 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -109:sc= 0.0267 (180deg=-0.465) USER MOD Single : A 12 HIS : no HD1:sc= -0.0317 X(o=-0.032,f=-0.01) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 4 7.019 -1.558 -3.192 1.00 0.00 N ATOM 72 CA LEU A 4 5.529 -1.456 -3.121 1.00 0.00 C ATOM 73 C LEU A 4 4.986 -1.944 -1.771 1.00 0.00 C ATOM 74 O LEU A 4 3.790 -1.989 -1.564 1.00 0.00 O ATOM 75 CB LEU A 4 5.017 -2.346 -4.255 1.00 0.00 C ATOM 76 CG LEU A 4 5.349 -1.704 -5.604 1.00 0.00 C ATOM 77 CD1 LEU A 4 6.734 -2.163 -6.063 1.00 0.00 C ATOM 78 CD2 LEU A 4 4.306 -2.128 -6.641 1.00 0.00 C ATOM 0 HA LEU A 4 5.200 -0.421 -3.218 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.473 -3.334 -4.189 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.940 -2.485 -4.163 1.00 0.00 H new ATOM 0 HG LEU A 4 5.341 -0.619 -5.499 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.969 -1.705 -7.024 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.479 -1.863 -5.326 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.742 -3.248 -6.167 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.542 -1.671 -7.602 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.315 -3.213 -6.743 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.318 -1.802 -6.317 1.00 0.00 H new ATOM 90 N PHE A 5 5.835 -2.302 -0.849 1.00 0.00 N ATOM 91 CA PHE A 5 5.318 -2.770 0.472 1.00 0.00 C ATOM 92 C PHE A 5 4.418 -1.697 1.070 1.00 0.00 C ATOM 93 O PHE A 5 3.330 -1.963 1.539 1.00 0.00 O ATOM 94 CB PHE A 5 6.559 -2.991 1.344 1.00 0.00 C ATOM 95 CG PHE A 5 6.179 -3.706 2.627 1.00 0.00 C ATOM 96 CD1 PHE A 5 4.855 -4.113 2.850 1.00 0.00 C ATOM 97 CD2 PHE A 5 7.158 -3.961 3.596 1.00 0.00 C ATOM 98 CE1 PHE A 5 4.515 -4.772 4.038 1.00 0.00 C ATOM 99 CE2 PHE A 5 6.817 -4.619 4.783 1.00 0.00 C ATOM 100 CZ PHE A 5 5.495 -5.026 5.004 1.00 0.00 C ATOM 0 H PHE A 5 6.850 -2.292 -0.947 1.00 0.00 H new ATOM 0 HA PHE A 5 4.728 -3.683 0.391 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.297 -3.578 0.797 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.024 -2.033 1.577 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.098 -3.918 2.105 1.00 0.00 H new ATOM 0 HD2 PHE A 5 8.178 -3.649 3.427 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.495 -5.084 4.209 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.573 -4.813 5.529 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.232 -5.535 5.919 1.00 0.00 H new ATOM 110 N LYS A 6 4.864 -0.483 1.029 1.00 0.00 N ATOM 111 CA LYS A 6 4.043 0.639 1.565 1.00 0.00 C ATOM 112 C LYS A 6 2.923 0.971 0.577 1.00 0.00 C ATOM 113 O LYS A 6 2.113 1.846 0.809 1.00 0.00 O ATOM 114 CB LYS A 6 5.014 1.813 1.704 1.00 0.00 C ATOM 115 CG LYS A 6 5.745 2.037 0.378 1.00 0.00 C ATOM 116 CD LYS A 6 6.335 3.447 0.353 1.00 0.00 C ATOM 117 CE LYS A 6 7.754 3.412 0.926 1.00 0.00 C ATOM 118 NZ LYS A 6 7.872 4.653 1.739 1.00 0.00 N ATOM 0 H LYS A 6 5.769 -0.211 0.645 1.00 0.00 H new ATOM 0 HA LYS A 6 3.571 0.398 2.517 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.471 2.715 1.988 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.733 1.611 2.497 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.537 1.298 0.258 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.056 1.905 -0.456 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.352 3.828 -0.668 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.712 4.125 0.936 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.911 2.523 1.537 1.00 0.00 H new ATOM 0 HE3 LYS A 6 8.500 3.388 0.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.820 4.700 2.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.725 5.483 1.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.154 4.645 2.492 1.00 0.00 H new ATOM 132 N LYS A 7 2.871 0.268 -0.522 1.00 0.00 N ATOM 133 CA LYS A 7 1.804 0.522 -1.528 1.00 0.00 C ATOM 134 C LYS A 7 0.691 -0.513 -1.372 1.00 0.00 C ATOM 135 O LYS A 7 -0.352 -0.419 -1.987 1.00 0.00 O ATOM 136 CB LYS A 7 2.495 0.356 -2.882 1.00 0.00 C ATOM 137 CG LYS A 7 2.278 1.608 -3.730 1.00 0.00 C ATOM 138 CD LYS A 7 2.919 1.405 -5.104 1.00 0.00 C ATOM 139 CE LYS A 7 3.286 2.764 -5.703 1.00 0.00 C ATOM 140 NZ LYS A 7 4.504 2.516 -6.528 1.00 0.00 N ATOM 0 H LYS A 7 3.526 -0.475 -0.766 1.00 0.00 H new ATOM 0 HA LYS A 7 1.351 1.507 -1.417 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.562 0.184 -2.738 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.098 -0.518 -3.399 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.212 1.807 -3.839 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.715 2.476 -3.236 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.810 0.784 -5.013 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.230 0.879 -5.764 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.472 3.158 -6.312 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.483 3.498 -4.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.812 3.406 -6.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.265 2.149 -5.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.286 1.820 -7.269 1.00 0.00 H new ATOM 154 N ILE A 8 0.914 -1.503 -0.556 1.00 0.00 N ATOM 155 CA ILE A 8 -0.118 -2.558 -0.355 1.00 0.00 C ATOM 156 C ILE A 8 -1.129 -2.124 0.706 1.00 0.00 C ATOM 157 O ILE A 8 -2.317 -2.044 0.461 1.00 0.00 O ATOM 158 CB ILE A 8 0.667 -3.788 0.114 1.00 0.00 C ATOM 159 CG1 ILE A 8 1.331 -4.457 -1.091 1.00 0.00 C ATOM 160 CG2 ILE A 8 -0.285 -4.786 0.779 1.00 0.00 C ATOM 161 CD1 ILE A 8 2.003 -5.756 -0.643 1.00 0.00 C ATOM 0 H ILE A 8 1.771 -1.628 -0.017 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.688 -2.757 -1.262 1.00 0.00 H new ATOM 0 HB ILE A 8 1.427 -3.477 0.830 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.588 -4.665 -1.861 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.068 -3.787 -1.533 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.277 -5.659 1.111 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.764 -4.315 1.637 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.046 -5.095 0.063 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.477 -6.235 -1.500 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.757 -5.534 0.112 1.00 0.00 H new ATOM 0 HD13 ILE A 8 1.254 -6.426 -0.221 1.00 0.00 H new ATOM 173 N LYS A 9 -0.657 -1.859 1.881 1.00 0.00 N ATOM 174 CA LYS A 9 -1.568 -1.441 2.990 1.00 0.00 C ATOM 175 C LYS A 9 -2.549 -0.368 2.522 1.00 0.00 C ATOM 176 O LYS A 9 -3.658 -0.268 3.010 1.00 0.00 O ATOM 177 CB LYS A 9 -0.647 -0.883 4.077 1.00 0.00 C ATOM 178 CG LYS A 9 0.298 0.157 3.470 1.00 0.00 C ATOM 179 CD LYS A 9 -0.410 1.512 3.385 1.00 0.00 C ATOM 180 CE LYS A 9 0.191 2.466 4.419 1.00 0.00 C ATOM 181 NZ LYS A 9 1.546 2.797 3.896 1.00 0.00 N ATOM 0 H LYS A 9 0.330 -1.912 2.133 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.171 -2.275 3.348 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.240 -0.430 4.872 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.072 -1.691 4.529 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.198 0.244 4.079 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.615 -0.161 2.477 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.302 1.929 2.384 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.478 1.389 3.565 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.419 3.362 4.530 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.251 1.997 5.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.268 2.339 4.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.633 2.456 2.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.684 3.828 3.917 1.00 0.00 H new ATOM 195 N PHE A 10 -2.146 0.438 1.592 1.00 0.00 N ATOM 196 CA PHE A 10 -3.050 1.518 1.097 1.00 0.00 C ATOM 197 C PHE A 10 -3.782 1.071 -0.169 1.00 0.00 C ATOM 198 O PHE A 10 -4.797 1.626 -0.544 1.00 0.00 O ATOM 199 CB PHE A 10 -2.123 2.702 0.809 1.00 0.00 C ATOM 200 CG PHE A 10 -2.805 3.684 -0.117 1.00 0.00 C ATOM 201 CD1 PHE A 10 -2.698 3.527 -1.504 1.00 0.00 C ATOM 202 CD2 PHE A 10 -3.537 4.754 0.412 1.00 0.00 C ATOM 203 CE1 PHE A 10 -3.323 4.440 -2.362 1.00 0.00 C ATOM 204 CE2 PHE A 10 -4.161 5.668 -0.447 1.00 0.00 C ATOM 205 CZ PHE A 10 -4.054 5.510 -1.833 1.00 0.00 C ATOM 0 H PHE A 10 -1.229 0.402 1.147 1.00 0.00 H new ATOM 0 HA PHE A 10 -3.824 1.774 1.820 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.853 3.197 1.742 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.197 2.347 0.357 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.133 2.702 -1.912 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.621 4.875 1.482 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -3.241 4.319 -3.432 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.724 6.494 -0.039 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.536 6.214 -2.495 1.00 0.00 H new ATOM 215 N LEU A 11 -3.275 0.072 -0.826 1.00 0.00 N ATOM 216 CA LEU A 11 -3.940 -0.414 -2.071 1.00 0.00 C ATOM 217 C LEU A 11 -5.071 -1.383 -1.725 1.00 0.00 C ATOM 218 O LEU A 11 -5.636 -2.024 -2.589 1.00 0.00 O ATOM 219 CB LEU A 11 -2.842 -1.124 -2.865 1.00 0.00 C ATOM 220 CG LEU A 11 -2.156 -0.122 -3.796 1.00 0.00 C ATOM 221 CD1 LEU A 11 -0.957 -0.789 -4.471 1.00 0.00 C ATOM 222 CD2 LEU A 11 -3.147 0.342 -4.867 1.00 0.00 C ATOM 0 H LEU A 11 -2.429 -0.432 -0.559 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.387 0.400 -2.642 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.112 -1.563 -2.184 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.269 -1.942 -3.445 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.817 0.736 -3.216 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.469 -0.075 -5.134 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.250 -1.121 -3.711 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.297 -1.648 -5.050 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.658 1.056 -5.530 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.486 -0.517 -5.445 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.003 0.818 -4.389 1.00 0.00 H new ATOM 234 N HIS A 12 -5.408 -1.494 -0.469 1.00 0.00 N ATOM 235 CA HIS A 12 -6.505 -2.424 -0.078 1.00 0.00 C ATOM 236 C HIS A 12 -7.673 -1.651 0.521 1.00 0.00 C ATOM 237 O HIS A 12 -8.823 -1.899 0.216 1.00 0.00 O ATOM 238 CB HIS A 12 -5.885 -3.351 0.965 1.00 0.00 C ATOM 239 CG HIS A 12 -5.723 -4.721 0.373 1.00 0.00 C ATOM 240 ND1 HIS A 12 -6.124 -5.870 1.037 1.00 0.00 N ATOM 241 CD2 HIS A 12 -5.206 -5.142 -0.826 1.00 0.00 C ATOM 242 CE1 HIS A 12 -5.846 -6.917 0.238 1.00 0.00 C ATOM 243 NE2 HIS A 12 -5.284 -6.529 -0.910 1.00 0.00 N ATOM 0 H HIS A 12 -4.974 -0.984 0.300 1.00 0.00 H new ATOM 0 HA HIS A 12 -6.899 -2.974 -0.932 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.918 -2.963 1.285 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.519 -3.397 1.851 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.800 -4.495 -1.589 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.052 -7.946 0.494 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -4.978 -7.122 -1.682 1.00 0.00 H new ATOM 251 N SER A 13 -7.384 -0.721 1.370 1.00 0.00 N ATOM 252 CA SER A 13 -8.471 0.077 2.002 1.00 0.00 C ATOM 253 C SER A 13 -8.862 1.246 1.101 1.00 0.00 C ATOM 254 O SER A 13 -9.904 1.847 1.261 1.00 0.00 O ATOM 255 CB SER A 13 -7.886 0.584 3.317 1.00 0.00 C ATOM 256 OG SER A 13 -8.900 1.253 4.055 1.00 0.00 O ATOM 0 H SER A 13 -6.438 -0.472 1.660 1.00 0.00 H new ATOM 0 HA SER A 13 -9.373 -0.514 2.163 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.488 -0.249 3.896 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.055 1.262 3.121 1.00 0.00 H new ATOM 0 HG SER A 13 -8.528 1.579 4.901 1.00 0.00 H new ATOM 262 N ALA A 14 -8.029 1.572 0.159 1.00 0.00 N ATOM 263 CA ALA A 14 -8.345 2.704 -0.756 1.00 0.00 C ATOM 264 C ALA A 14 -9.205 2.222 -1.921 1.00 0.00 C ATOM 265 O ALA A 14 -10.008 2.954 -2.465 1.00 0.00 O ATOM 266 CB ALA A 14 -6.990 3.206 -1.253 1.00 0.00 C ATOM 0 H ALA A 14 -7.140 1.104 -0.020 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.909 3.491 -0.256 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.140 4.043 -1.935 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -6.389 3.532 -0.404 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.473 2.401 -1.775 1.00 0.00 H new