USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 68 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 NoAdj-H: A 1 LYS H2 : A 1 LYS N : A 6 PHE C :(NH2R) USER MOD NoAdj-H: A 1 LYS H3 : A 1 LYS N : A 6 PHE C :(NH2R) USER MOD Single : A 1 LYS N :NH3+ -170:sc=-0.00222 (180deg=-0.154) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.164 -1.749 0.984 1.00 0.00 N ATOM 2 CA LYS A 1 -2.339 -2.739 2.049 1.00 0.00 C ATOM 3 C LYS A 1 -1.201 -2.768 3.072 1.00 0.00 C ATOM 4 O LYS A 1 -1.464 -2.802 4.275 1.00 0.00 O ATOM 5 CB LYS A 1 -2.496 -4.162 1.472 1.00 0.00 C ATOM 6 CG LYS A 1 -3.430 -4.290 0.258 1.00 0.00 C ATOM 7 CD LYS A 1 -3.580 -5.762 -0.144 1.00 0.00 C ATOM 8 CE LYS A 1 -4.498 -5.895 -1.360 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.628 -7.299 -1.782 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.043 -1.672 0.434 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.246 -2.423 2.564 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -1.510 -4.530 1.189 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.866 -4.816 2.262 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.407 -3.869 0.496 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -3.031 -3.716 -0.579 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -2.601 -6.184 -0.372 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -3.987 -6.333 0.690 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.482 -5.493 -1.121 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.102 -5.301 -2.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.257 -7.356 -2.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -3.691 -7.674 -2.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.028 -7.860 -1.003 1.00 0.00 H new ATOM 23 N LYS A 2 0.047 -2.759 2.583 1.00 0.00 N ATOM 24 CA LYS A 2 1.243 -3.020 3.361 1.00 0.00 C ATOM 25 C LYS A 2 2.427 -2.108 2.987 1.00 0.00 C ATOM 26 O LYS A 2 3.447 -2.166 3.676 1.00 0.00 O ATOM 27 CB LYS A 2 1.611 -4.498 3.135 1.00 0.00 C ATOM 28 CG LYS A 2 0.663 -5.478 3.844 1.00 0.00 C ATOM 29 CD LYS A 2 1.085 -6.933 3.612 1.00 0.00 C ATOM 30 CE LYS A 2 0.069 -7.872 4.266 1.00 0.00 C ATOM 31 NZ LYS A 2 0.411 -9.285 4.039 1.00 0.00 N ATOM 0 H LYS A 2 0.247 -2.562 1.602 1.00 0.00 H new ATOM 0 HA LYS A 2 1.036 -2.807 4.410 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.604 -4.707 2.065 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.628 -4.669 3.487 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.653 -5.267 4.913 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.354 -5.330 3.480 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.149 -7.138 2.543 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.077 -7.106 4.030 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.028 -7.675 5.337 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.924 -7.669 3.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.299 -9.892 4.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.426 -9.479 3.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.348 -9.484 4.443 1.00 0.00 H new ATOM 45 N TRP A 3 2.327 -1.275 1.935 1.00 0.00 N ATOM 46 CA TRP A 3 3.408 -0.398 1.490 1.00 0.00 C ATOM 47 C TRP A 3 2.745 0.772 0.775 1.00 0.00 C ATOM 48 O TRP A 3 1.854 0.566 -0.044 1.00 0.00 O ATOM 49 CB TRP A 3 4.415 -1.144 0.582 1.00 0.00 C ATOM 50 CG TRP A 3 3.967 -2.472 0.039 1.00 0.00 C ATOM 51 CD1 TRP A 3 4.174 -3.664 0.641 1.00 0.00 C ATOM 52 CD2 TRP A 3 3.107 -2.756 -1.106 1.00 0.00 C ATOM 53 NE1 TRP A 3 3.495 -4.656 -0.028 1.00 0.00 N ATOM 54 CE2 TRP A 3 2.752 -4.140 -1.067 1.00 0.00 C ATOM 55 CE3 TRP A 3 2.547 -1.978 -2.141 1.00 0.00 C ATOM 56 CZ2 TRP A 3 1.828 -4.705 -1.957 1.00 0.00 C ATOM 57 CZ3 TRP A 3 1.576 -2.526 -3.003 1.00 0.00 C ATOM 58 CH2 TRP A 3 1.216 -3.882 -2.913 1.00 0.00 C ATOM 0 H TRP A 3 1.482 -1.196 1.369 1.00 0.00 H new ATOM 0 HA TRP A 3 3.998 -0.045 2.336 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.662 -0.496 -0.259 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.335 -1.298 1.146 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.784 -3.816 1.519 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.536 -5.646 0.214 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.865 -0.954 -2.274 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.591 -5.758 -1.907 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.103 -1.896 -3.742 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.469 -4.289 -3.579 1.00 0.00 H new ATOM 69 N TRP A 4 3.182 1.997 1.098 1.00 0.00 N ATOM 70 CA TRP A 4 2.514 3.240 0.716 1.00 0.00 C ATOM 71 C TRP A 4 1.093 3.267 1.334 1.00 0.00 C ATOM 72 O TRP A 4 0.870 2.627 2.366 1.00 0.00 O ATOM 73 CB TRP A 4 2.579 3.419 -0.815 1.00 0.00 C ATOM 74 CG TRP A 4 2.448 4.832 -1.302 1.00 0.00 C ATOM 75 CD1 TRP A 4 3.292 5.847 -1.006 1.00 0.00 C ATOM 76 CD2 TRP A 4 1.462 5.408 -2.207 1.00 0.00 C ATOM 77 NE1 TRP A 4 2.904 6.994 -1.664 1.00 0.00 N ATOM 78 CE2 TRP A 4 1.789 6.775 -2.446 1.00 0.00 C ATOM 79 CE3 TRP A 4 0.332 4.894 -2.867 1.00 0.00 C ATOM 80 CZ2 TRP A 4 1.051 7.580 -3.326 1.00 0.00 C ATOM 81 CZ3 TRP A 4 -0.423 5.691 -3.751 1.00 0.00 C ATOM 82 CH2 TRP A 4 -0.057 7.029 -3.992 1.00 0.00 C ATOM 0 H TRP A 4 4.029 2.150 1.645 1.00 0.00 H new ATOM 0 HA TRP A 4 3.024 4.114 1.121 1.00 0.00 H new ATOM 0 HB2 TRP A 4 3.527 3.016 -1.171 1.00 0.00 H new ATOM 0 HB3 TRP A 4 1.788 2.821 -1.268 1.00 0.00 H new ATOM 0 HD1 TRP A 4 4.146 5.770 -0.349 1.00 0.00 H new ATOM 0 HE1 TRP A 4 3.381 7.892 -1.583 1.00 0.00 H new ATOM 0 HE3 TRP A 4 0.037 3.870 -2.693 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 1.331 8.610 -3.490 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -1.287 5.273 -4.246 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.626 7.630 -4.686 1.00 0.00 H new ATOM 93 N LYS A 5 0.133 4.007 0.752 1.00 0.00 N ATOM 94 CA LYS A 5 -1.251 4.077 1.255 1.00 0.00 C ATOM 95 C LYS A 5 -2.050 2.774 1.025 1.00 0.00 C ATOM 96 O LYS A 5 -3.160 2.633 1.538 1.00 0.00 O ATOM 97 CB LYS A 5 -2.019 5.265 0.647 1.00 0.00 C ATOM 98 CG LYS A 5 -1.214 6.600 0.701 1.00 0.00 C ATOM 99 CD LYS A 5 -1.925 7.833 0.107 1.00 0.00 C ATOM 100 CE LYS A 5 -0.962 8.905 -0.468 1.00 0.00 C ATOM 101 NZ LYS A 5 -1.713 9.936 -1.202 1.00 0.00 N ATOM 0 H LYS A 5 0.294 4.574 -0.081 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.157 4.222 2.331 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.267 5.038 -0.390 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.961 5.393 1.180 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.967 6.812 1.741 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -0.272 6.457 0.172 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.599 7.504 -0.684 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.541 8.291 0.881 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.397 9.366 0.342 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -0.238 8.433 -1.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.052 10.645 -1.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.232 9.494 -1.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.386 10.399 -0.559 1.00 0.00 H new ATOM 115 N PHE A 6 -1.475 1.834 0.263 1.00 0.00 N ATOM 116 CA PHE A 6 -1.985 0.502 -0.052 1.00 0.00 C ATOM 117 C PHE A 6 -1.886 -0.442 1.171 1.00 0.00 C ATOM 118 O PHE A 6 -1.584 0.013 2.277 1.00 0.00 O ATOM 119 CB PHE A 6 -1.203 -0.029 -1.267 1.00 0.00 C ATOM 120 CG PHE A 6 -1.151 0.848 -2.508 1.00 0.00 C ATOM 121 CD1 PHE A 6 -2.334 1.383 -3.055 1.00 0.00 C ATOM 122 CD2 PHE A 6 0.073 1.047 -3.176 1.00 0.00 C ATOM 123 CE1 PHE A 6 -2.291 2.118 -4.253 1.00 0.00 C ATOM 124 CE2 PHE A 6 0.115 1.771 -4.381 1.00 0.00 C ATOM 125 CZ PHE A 6 -1.068 2.308 -4.919 1.00 0.00 C ATOM 0 H PHE A 6 -0.572 2.003 -0.181 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.045 0.551 -0.301 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.179 -0.222 -0.949 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.635 -0.989 -1.551 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.277 1.228 -2.552 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.984 0.642 -2.761 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.199 2.537 -4.662 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.055 1.914 -4.893 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.037 2.866 -5.843 1.00 0.00 H new TER 135 PHE A 6