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 164:sc= 1.47 USER MOD Single : A 8 THO O : rot -101:sc= 1.1 USER MOD Single : A 8 THO OG1 : rot -7:sc= 0.971 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 1 2.087 2.238 -6.153 1.00 0.00 N HETATM 2 CA DPN A 1 1.132 1.113 -6.008 1.00 0.00 C HETATM 3 C DPN A 1 1.221 0.448 -4.596 1.00 0.00 C HETATM 4 O DPN A 1 1.279 1.127 -3.566 1.00 0.00 O HETATM 5 CB DPN A 1 -0.292 1.639 -6.351 1.00 0.00 C HETATM 6 CG DPN A 1 -1.391 0.559 -6.409 1.00 0.00 C HETATM 7 CD1 DPN A 1 -1.529 -0.251 -7.541 1.00 0.00 C HETATM 8 CD2 DPN A 1 -2.226 0.344 -5.306 1.00 0.00 C HETATM 9 CE1 DPN A 1 -2.482 -1.269 -7.565 1.00 0.00 C HETATM 10 CE2 DPN A 1 -3.176 -0.675 -5.331 1.00 0.00 C HETATM 11 CZ DPN A 1 -3.302 -1.480 -6.460 1.00 0.00 C HETATM 0 HZ DPN A 1 -4.045 -2.278 -6.479 1.00 0.00 H new HETATM 0 HE2 DPN A 1 -3.820 -0.842 -4.467 1.00 0.00 H new HETATM 0 HE1 DPN A 1 -2.585 -1.899 -8.448 1.00 0.00 H new HETATM 0 HD2 DPN A 1 -2.132 0.977 -4.423 1.00 0.00 H new HETATM 0 HD1 DPN A 1 -0.889 -0.086 -8.408 1.00 0.00 H new HETATM 0 HB3 DPN A 1 -0.576 2.385 -5.608 1.00 0.00 H new HETATM 0 HB2 DPN A 1 -0.253 2.147 -7.314 1.00 0.00 H new HETATM 0 HA DPN A 1 1.387 0.314 -6.704 1.00 0.00 H new HETATM 0 H2 DPN A 1 2.132 2.760 -7.028 1.00 0.00 H new HETATM 0 H DPN A 1 2.699 2.490 -5.377 1.00 0.00 H new ATOM 22 N CYS A 2 1.148 -0.894 -4.560 1.00 0.00 N ATOM 23 CA CYS A 2 0.870 -1.667 -3.321 1.00 0.00 C ATOM 24 C CYS A 2 2.117 -1.869 -2.400 1.00 0.00 C ATOM 25 O CYS A 2 2.981 -2.711 -2.661 1.00 0.00 O ATOM 26 CB CYS A 2 0.228 -2.990 -3.801 1.00 0.00 C ATOM 27 SG CYS A 2 0.041 -4.187 -2.461 1.00 0.00 S ATOM 0 H CYS A 2 1.279 -1.480 -5.385 1.00 0.00 H new ATOM 0 HA CYS A 2 0.196 -1.117 -2.664 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.749 -2.780 -4.237 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.842 -3.424 -4.590 1.00 0.00 H new ATOM 32 N PHE A 3 2.179 -1.106 -1.293 1.00 0.00 N ATOM 33 CA PHE A 3 3.211 -1.279 -0.233 1.00 0.00 C ATOM 34 C PHE A 3 2.566 -0.902 1.140 1.00 0.00 C ATOM 35 O PHE A 3 2.552 0.268 1.536 1.00 0.00 O ATOM 36 CB PHE A 3 4.472 -0.443 -0.606 1.00 0.00 C ATOM 37 CG PHE A 3 5.703 -0.713 0.275 1.00 0.00 C ATOM 38 CD1 PHE A 3 6.553 -1.786 -0.013 1.00 0.00 C ATOM 39 CD2 PHE A 3 5.981 0.107 1.374 1.00 0.00 C ATOM 40 CE1 PHE A 3 7.663 -2.038 0.790 1.00 0.00 C ATOM 41 CE2 PHE A 3 7.091 -0.147 2.177 1.00 0.00 C ATOM 42 CZ PHE A 3 7.931 -1.219 1.884 1.00 0.00 C ATOM 0 H PHE A 3 1.520 -0.351 -1.101 1.00 0.00 H new ATOM 0 HA PHE A 3 3.553 -2.311 -0.149 1.00 0.00 H new ATOM 0 HB2 PHE A 3 4.733 -0.647 -1.644 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.221 0.616 -0.543 1.00 0.00 H new ATOM 0 HD1 PHE A 3 6.348 -2.422 -0.862 1.00 0.00 H new ATOM 0 HD2 PHE A 3 5.333 0.940 1.601 1.00 0.00 H new ATOM 0 HE1 PHE A 3 8.316 -2.868 0.564 1.00 0.00 H new ATOM 0 HE2 PHE A 3 7.300 0.487 3.026 1.00 0.00 H new ATOM 0 HZ PHE A 3 8.792 -1.415 2.506 1.00 0.00 H new HETATM 52 N DTR A 4 1.976 -1.888 1.846 1.00 0.00 N HETATM 53 CA DTR A 4 1.149 -1.618 3.056 1.00 0.00 C HETATM 54 CB DTR A 4 0.976 -2.954 3.840 1.00 0.00 C HETATM 55 CG DTR A 4 0.199 -2.825 5.165 1.00 0.00 C HETATM 56 CD1 DTR A 4 0.745 -2.447 6.410 1.00 0.00 C HETATM 57 NE1 DTR A 4 -0.255 -2.263 7.387 1.00 0.00 N HETATM 58 CE2 DTR A 4 -1.436 -2.533 6.713 1.00 0.00 C HETATM 59 CZ2 DTR A 4 -2.770 -2.423 7.174 1.00 0.00 C HETATM 60 CH2 DTR A 4 -3.813 -2.682 6.282 1.00 0.00 C HETATM 61 CZ3 DTR A 4 -3.556 -3.043 4.953 1.00 0.00 C HETATM 62 CE3 DTR A 4 -2.250 -3.154 4.475 1.00 0.00 C HETATM 63 CD2 DTR A 4 -1.175 -2.891 5.368 1.00 0.00 C HETATM 64 C DTR A 4 -0.229 -0.973 2.682 1.00 0.00 C HETATM 65 O DTR A 4 -0.982 -1.527 1.875 1.00 0.00 O HETATM 0 HZ3 DTR A 4 -4.391 -3.241 4.281 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 -2.979 -2.141 8.206 1.00 0.00 H new HETATM 0 HH2 DTR A 4 -4.844 -2.602 6.626 1.00 0.00 H new HETATM 0 HE3 DTR A 4 -2.058 -3.436 3.440 1.00 0.00 H new HETATM 0 HE1 DTR A 4 -0.137 -1.994 8.364 1.00 0.00 H new HETATM 0 HD1 DTR A 4 1.811 -2.313 6.594 1.00 0.00 H new HETATM 0 HB3 DTR A 4 0.461 -3.671 3.201 1.00 0.00 H new HETATM 0 HB2 DTR A 4 1.963 -3.366 4.051 1.00 0.00 H new HETATM 0 HA DTR A 4 1.654 -0.891 3.691 1.00 0.00 H new HETATM 0 H DTR A 4 2.318 -2.831 1.662 1.00 0.00 H new ATOM 76 N LYS A 5 -0.585 0.162 3.313 1.00 0.00 N ATOM 77 CA LYS A 5 -1.979 0.699 3.259 1.00 0.00 C ATOM 78 C LYS A 5 -2.539 1.129 1.856 1.00 0.00 C ATOM 79 O LYS A 5 -3.748 1.013 1.636 1.00 0.00 O ATOM 80 CB LYS A 5 -2.122 1.791 4.357 1.00 0.00 C ATOM 81 CG LYS A 5 -3.568 2.195 4.741 1.00 0.00 C ATOM 82 CD LYS A 5 -4.364 1.084 5.464 1.00 0.00 C ATOM 83 CE LYS A 5 -5.795 1.512 5.823 1.00 0.00 C ATOM 84 NZ LYS A 5 -6.497 0.412 6.508 1.00 0.00 N ATOM 0 H LYS A 5 0.059 0.729 3.864 1.00 0.00 H new ATOM 0 HA LYS A 5 -2.640 -0.143 3.465 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.615 1.440 5.256 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.595 2.684 4.022 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.529 3.075 5.383 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.105 2.482 3.837 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.403 0.200 4.828 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.836 0.799 6.374 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.769 2.393 6.465 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.336 1.792 4.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.464 0.712 6.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.536 -0.418 5.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.987 0.164 7.380 1.00 0.00 H new ATOM 97 N THR A 6 -1.689 1.522 0.889 1.00 0.00 N ATOM 98 CA THR A 6 -2.068 1.588 -0.562 1.00 0.00 C ATOM 99 C THR A 6 -2.663 0.285 -1.212 1.00 0.00 C ATOM 100 O THR A 6 -3.477 0.398 -2.129 1.00 0.00 O ATOM 101 CB THR A 6 -0.878 2.106 -1.428 1.00 0.00 C ATOM 102 OG1 THR A 6 0.242 1.231 -1.330 1.00 0.00 O ATOM 103 CG2 THR A 6 -0.382 3.526 -1.115 1.00 0.00 C ATOM 0 H THR A 6 -0.726 1.803 1.074 1.00 0.00 H new ATOM 0 HA THR A 6 -2.899 2.293 -0.560 1.00 0.00 H new ATOM 0 HB THR A 6 -1.299 2.133 -2.433 1.00 0.00 H new ATOM 0 HG1 THR A 6 0.870 1.421 -2.057 1.00 0.00 H new ATOM 0 HG21 THR A 6 0.446 3.777 -1.778 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.195 4.237 -1.264 1.00 0.00 H new ATOM 0 HG23 THR A 6 -0.044 3.573 -0.080 1.00 0.00 H new ATOM 111 N CYS A 7 -2.307 -0.929 -0.739 1.00 0.00 N ATOM 112 CA CYS A 7 -3.020 -2.185 -1.100 1.00 0.00 C ATOM 113 C CYS A 7 -4.531 -2.269 -0.679 1.00 0.00 C ATOM 114 O CYS A 7 -5.351 -2.781 -1.448 1.00 0.00 O ATOM 115 CB CYS A 7 -2.243 -3.369 -0.475 1.00 0.00 C ATOM 116 SG CYS A 7 -0.461 -3.286 -0.749 1.00 0.00 S ATOM 0 H CYS A 7 -1.524 -1.071 -0.101 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.043 -2.215 -2.189 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.437 -3.395 0.597 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.623 -4.302 -0.890 1.00 0.00 H new HETATM 121 N THO A 8 -4.900 -1.849 0.550 1.00 0.00 N HETATM 122 CA THO A 8 -6.305 -1.856 1.042 1.00 0.00 C HETATM 123 CB THO A 8 -6.771 -3.304 1.408 1.00 0.00 C HETATM 124 CG2 THO A 8 -8.207 -3.432 1.943 1.00 0.00 C HETATM 125 OG1 THO A 8 -6.741 -4.132 0.247 1.00 0.00 O HETATM 126 C THO A 8 -6.370 -0.866 2.233 1.00 0.00 C HETATM 127 O THO A 8 -6.192 0.492 1.817 1.00 0.00 O HETATM 0 HG23 THO A 8 -8.310 -2.841 2.853 1.00 0.00 H new HETATM 0 HG22 THO A 8 -8.909 -3.068 1.192 1.00 0.00 H new HETATM 0 HG21 THO A 8 -8.421 -4.478 2.163 1.00 0.00 H new HETATM 0 HO THO A 8 -5.273 0.774 2.006 1.00 0.00 H new HETATM 0 HG1 THO A 8 -6.552 -3.582 -0.542 1.00 0.00 H new HETATM 0 HC2 THO A 8 -7.332 -0.967 2.735 1.00 0.00 H new HETATM 0 HC1 THO A 8 -5.601 -1.125 2.961 1.00 0.00 H new HETATM 0 HB THO A 8 -6.078 -3.599 2.196 1.00 0.00 H new HETATM 0 HA THO A 8 -7.001 -1.531 0.268 1.00 0.00 H new TER 138 THO A 8