USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 66 hydrogens (30 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 4 DTR HN2 : A 4 DTR N : A 3 PHE C :(H bumps) USER MOD NoAdj-H: A 8 THO H2 : A 8 THO N : A 7 CYS C :(H bumps) USER MOD NoAdj-H: A 8 THO H : A 8 THO N : A 7 CYS C :(H bumps) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot -177:sc= 1.22 USER MOD Single : A 8 THO O : rot -15:sc= 1.11 USER MOD Single : A 8 THO OG1 : rot -152:sc= 2.16 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 1 2.658 1.585 -6.924 1.00 0.00 N HETATM 2 CA DPN A 1 2.163 1.942 -5.568 1.00 0.00 C HETATM 3 C DPN A 1 1.397 0.781 -4.852 1.00 0.00 C HETATM 4 O DPN A 1 0.293 1.019 -4.355 1.00 0.00 O HETATM 5 CB DPN A 1 3.346 2.537 -4.752 1.00 0.00 C HETATM 6 CG DPN A 1 2.967 3.126 -3.380 1.00 0.00 C HETATM 7 CD1 DPN A 1 2.492 4.438 -3.273 1.00 0.00 C HETATM 8 CD2 DPN A 1 3.082 2.343 -2.225 1.00 0.00 C HETATM 9 CE1 DPN A 1 2.137 4.958 -2.030 1.00 0.00 C HETATM 10 CE2 DPN A 1 2.725 2.863 -0.984 1.00 0.00 C HETATM 11 CZ DPN A 1 2.255 4.170 -0.886 1.00 0.00 C HETATM 0 HZ DPN A 1 1.979 4.578 0.086 1.00 0.00 H new HETATM 0 HE2 DPN A 1 2.813 2.247 -0.089 1.00 0.00 H new HETATM 0 HE1 DPN A 1 1.767 5.980 -1.952 1.00 0.00 H new HETATM 0 HD2 DPN A 1 3.453 1.321 -2.298 1.00 0.00 H new HETATM 0 HD1 DPN A 1 2.399 5.056 -4.166 1.00 0.00 H new HETATM 0 HB3 DPN A 1 4.091 1.756 -4.601 1.00 0.00 H new HETATM 0 HB2 DPN A 1 3.820 3.318 -5.346 1.00 0.00 H new HETATM 0 HA DPN A 1 1.392 2.707 -5.658 1.00 0.00 H new HETATM 0 H2 DPN A 1 3.171 2.272 -7.477 1.00 0.00 H new HETATM 0 H DPN A 1 2.484 0.653 -7.301 1.00 0.00 H new ATOM 22 N CYS A 2 1.982 -0.425 -4.726 1.00 0.00 N ATOM 23 CA CYS A 2 1.389 -1.550 -3.949 1.00 0.00 C ATOM 24 C CYS A 2 2.285 -1.917 -2.726 1.00 0.00 C ATOM 25 O CYS A 2 3.144 -2.802 -2.806 1.00 0.00 O ATOM 26 CB CYS A 2 1.151 -2.718 -4.931 1.00 0.00 C ATOM 27 SG CYS A 2 0.472 -4.167 -4.086 1.00 0.00 S ATOM 0 H CYS A 2 2.878 -0.655 -5.156 1.00 0.00 H new ATOM 0 HA CYS A 2 0.430 -1.273 -3.512 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.466 -2.400 -5.717 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.090 -2.985 -5.415 1.00 0.00 H new ATOM 32 N PHE A 3 2.079 -1.239 -1.579 1.00 0.00 N ATOM 33 CA PHE A 3 2.803 -1.553 -0.316 1.00 0.00 C ATOM 34 C PHE A 3 1.988 -1.035 0.910 1.00 0.00 C ATOM 35 O PHE A 3 1.806 0.176 1.083 1.00 0.00 O ATOM 36 CB PHE A 3 4.251 -0.971 -0.344 1.00 0.00 C ATOM 37 CG PHE A 3 5.132 -1.349 0.861 1.00 0.00 C ATOM 38 CD1 PHE A 3 5.738 -2.607 0.930 1.00 0.00 C ATOM 39 CD2 PHE A 3 5.305 -0.445 1.916 1.00 0.00 C ATOM 40 CE1 PHE A 3 6.500 -2.960 2.042 1.00 0.00 C ATOM 41 CE2 PHE A 3 6.071 -0.798 3.025 1.00 0.00 C ATOM 42 CZ PHE A 3 6.666 -2.056 3.088 1.00 0.00 C ATOM 0 H PHE A 3 1.417 -0.468 -1.494 1.00 0.00 H new ATOM 0 HA PHE A 3 2.898 -2.635 -0.221 1.00 0.00 H new ATOM 0 HB2 PHE A 3 4.744 -1.310 -1.255 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.188 0.116 -0.401 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.615 -3.308 0.118 1.00 0.00 H new ATOM 0 HD2 PHE A 3 4.843 0.530 1.870 1.00 0.00 H new ATOM 0 HE1 PHE A 3 6.962 -3.935 2.093 1.00 0.00 H new ATOM 0 HE2 PHE A 3 6.203 -0.097 3.835 1.00 0.00 H new ATOM 0 HZ PHE A 3 7.257 -2.331 3.949 1.00 0.00 H new HETATM 52 N DTR A 4 1.573 -1.948 1.808 1.00 0.00 N HETATM 53 CA DTR A 4 1.194 -1.582 3.202 1.00 0.00 C HETATM 54 CB DTR A 4 1.429 -2.846 4.076 1.00 0.00 C HETATM 55 CG DTR A 4 1.458 -2.562 5.582 1.00 0.00 C HETATM 56 CD1 DTR A 4 0.367 -2.661 6.473 1.00 0.00 C HETATM 57 NE1 DTR A 4 0.731 -2.291 7.785 1.00 0.00 N HETATM 58 CE2 DTR A 4 2.072 -1.958 7.679 1.00 0.00 C HETATM 59 CZ2 DTR A 4 2.961 -1.495 8.678 1.00 0.00 C HETATM 60 CH2 DTR A 4 4.281 -1.207 8.321 1.00 0.00 C HETATM 61 CZ3 DTR A 4 4.727 -1.369 7.002 1.00 0.00 C HETATM 62 CE3 DTR A 4 3.867 -1.822 6.001 1.00 0.00 C HETATM 63 CD2 DTR A 4 2.524 -2.120 6.345 1.00 0.00 C HETATM 64 C DTR A 4 -0.241 -0.964 3.315 1.00 0.00 C HETATM 65 O DTR A 4 -1.235 -1.661 3.538 1.00 0.00 O HETATM 0 HZ3 DTR A 4 5.763 -1.137 6.754 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 2.623 -1.366 9.706 1.00 0.00 H new HETATM 0 HH2 DTR A 4 4.976 -0.850 9.081 1.00 0.00 H new HETATM 0 HE3 DTR A 4 4.220 -1.944 4.977 1.00 0.00 H new HETATM 0 HE1 DTR A 4 0.143 -2.273 8.618 1.00 0.00 H new HETATM 0 HD1 DTR A 4 -0.633 -2.983 6.183 1.00 0.00 H new HETATM 0 HB3 DTR A 4 0.642 -3.571 3.868 1.00 0.00 H new HETATM 0 HB2 DTR A 4 2.373 -3.307 3.785 1.00 0.00 H new HETATM 0 HA DTR A 4 1.819 -0.769 3.571 1.00 0.00 H new HETATM 0 H DTR A 4 1.910 -2.888 1.601 1.00 0.00 H new ATOM 76 N LYS A 5 -0.323 0.365 3.152 1.00 0.00 N ATOM 77 CA LYS A 5 -1.617 1.106 3.126 1.00 0.00 C ATOM 78 C LYS A 5 -2.457 0.961 1.807 1.00 0.00 C ATOM 79 O LYS A 5 -3.685 0.907 1.893 1.00 0.00 O ATOM 80 CB LYS A 5 -1.288 2.585 3.481 1.00 0.00 C ATOM 81 CG LYS A 5 -2.516 3.476 3.783 1.00 0.00 C ATOM 82 CD LYS A 5 -2.116 4.920 4.146 1.00 0.00 C ATOM 83 CE LYS A 5 -3.333 5.813 4.442 1.00 0.00 C ATOM 84 NZ LYS A 5 -2.897 7.179 4.781 1.00 0.00 N ATOM 0 H LYS A 5 0.494 0.964 3.034 1.00 0.00 H new ATOM 0 HA LYS A 5 -2.289 0.660 3.860 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.628 2.596 4.349 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -0.733 3.026 2.653 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.174 3.491 2.914 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.084 3.041 4.605 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.461 4.904 5.017 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -1.544 5.352 3.325 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.992 5.840 3.574 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.908 5.393 5.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.730 7.770 4.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.286 7.150 5.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.367 7.583 3.982 1.00 0.00 H new ATOM 97 N THR A 6 -1.833 0.934 0.610 1.00 0.00 N ATOM 98 CA THR A 6 -2.564 0.956 -0.694 1.00 0.00 C ATOM 99 C THR A 6 -3.275 -0.394 -1.042 1.00 0.00 C ATOM 100 O THR A 6 -4.504 -0.465 -0.972 1.00 0.00 O ATOM 101 CB THR A 6 -1.661 1.493 -1.851 1.00 0.00 C ATOM 102 OG1 THR A 6 -0.488 0.698 -2.015 1.00 0.00 O ATOM 103 CG2 THR A 6 -1.203 2.953 -1.714 1.00 0.00 C ATOM 0 H THR A 6 -0.819 0.897 0.510 1.00 0.00 H new ATOM 0 HA THR A 6 -3.381 1.668 -0.573 1.00 0.00 H new ATOM 0 HB THR A 6 -2.319 1.433 -2.718 1.00 0.00 H new ATOM 0 HG1 THR A 6 0.079 1.091 -2.711 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.583 3.222 -2.569 1.00 0.00 H new ATOM 0 HG22 THR A 6 -2.075 3.606 -1.679 1.00 0.00 H new ATOM 0 HG23 THR A 6 -0.626 3.069 -0.797 1.00 0.00 H new ATOM 111 N CYS A 7 -2.534 -1.457 -1.408 1.00 0.00 N ATOM 112 CA CYS A 7 -3.134 -2.770 -1.780 1.00 0.00 C ATOM 113 C CYS A 7 -3.306 -3.760 -0.577 1.00 0.00 C ATOM 114 O CYS A 7 -2.719 -4.845 -0.541 1.00 0.00 O ATOM 115 CB CYS A 7 -2.303 -3.317 -2.962 1.00 0.00 C ATOM 116 SG CYS A 7 -0.595 -3.631 -2.478 1.00 0.00 S ATOM 0 H CYS A 7 -1.515 -1.440 -1.457 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.170 -2.639 -2.094 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.754 -4.239 -3.329 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.324 -2.602 -3.785 1.00 0.00 H new HETATM 121 N THO A 8 -4.159 -3.383 0.392 1.00 0.00 N HETATM 122 CA THO A 8 -4.495 -4.225 1.571 1.00 0.00 C HETATM 123 CB THO A 8 -3.568 -4.004 2.812 1.00 0.00 C HETATM 124 CG2 THO A 8 -2.115 -4.465 2.637 1.00 0.00 C HETATM 125 OG1 THO A 8 -3.559 -2.634 3.214 1.00 0.00 O HETATM 126 C THO A 8 -5.966 -3.920 1.940 1.00 0.00 C HETATM 127 O THO A 8 -6.092 -2.601 2.476 1.00 0.00 O HETATM 0 HG23 THO A 8 -2.096 -5.534 2.424 1.00 0.00 H new HETATM 0 HG22 THO A 8 -1.658 -3.922 1.810 1.00 0.00 H new HETATM 0 HG21 THO A 8 -1.558 -4.267 3.553 1.00 0.00 H new HETATM 0 HO THO A 8 -5.206 -2.263 2.724 1.00 0.00 H new HETATM 0 HG1 THO A 8 -2.707 -2.427 3.651 1.00 0.00 H new HETATM 0 HC2 THO A 8 -6.596 -4.020 1.056 1.00 0.00 H new HETATM 0 HC1 THO A 8 -6.322 -4.649 2.668 1.00 0.00 H new HETATM 0 HB THO A 8 -4.011 -4.639 3.579 1.00 0.00 H new HETATM 0 HA THO A 8 -4.342 -5.268 1.295 1.00 0.00 H new TER 138 THO A 8