USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 69 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 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N TRP A 3 4.509 6.933 4.994 1.00 0.00 N ATOM 27 CA TRP A 3 3.619 6.919 6.197 1.00 0.00 C ATOM 28 C TRP A 3 3.245 5.459 6.600 1.00 0.00 C ATOM 29 O TRP A 3 2.072 5.072 6.638 1.00 0.00 O ATOM 30 CB TRP A 3 2.391 7.850 5.966 1.00 0.00 C ATOM 31 CG TRP A 3 2.578 9.297 6.442 1.00 0.00 C ATOM 32 CD1 TRP A 3 3.250 10.320 5.747 1.00 0.00 C ATOM 33 CD2 TRP A 3 2.074 9.899 7.582 1.00 0.00 C ATOM 34 NE1 TRP A 3 3.158 11.557 6.409 1.00 0.00 N ATOM 35 CE2 TRP A 3 2.421 11.273 7.544 1.00 0.00 C ATOM 36 CE3 TRP A 3 1.328 9.377 8.669 1.00 0.00 C ATOM 37 CZ2 TRP A 3 2.006 12.139 8.584 1.00 0.00 C ATOM 38 CZ3 TRP A 3 0.931 10.249 9.683 1.00 0.00 C ATOM 39 CH2 TRP A 3 1.262 11.609 9.641 1.00 0.00 C ATOM 0 HA TRP A 3 4.154 7.326 7.055 1.00 0.00 H new ATOM 0 HB2 TRP A 3 2.157 7.861 4.902 1.00 0.00 H new ATOM 0 HB3 TRP A 3 1.529 7.423 6.478 1.00 0.00 H new ATOM 0 HD1 TRP A 3 3.775 10.172 4.815 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.545 12.455 6.119 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.073 8.328 8.711 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 2.259 13.189 8.561 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.358 9.868 10.516 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.937 12.259 10.439 1.00 0.00 H new ATOM 50 N GLY A 4 4.270 4.661 6.946 1.00 0.00 N ATOM 51 CA GLY A 4 4.093 3.250 7.367 1.00 0.00 C ATOM 52 C GLY A 4 3.734 2.264 6.235 1.00 0.00 C ATOM 53 O GLY A 4 2.550 2.088 5.932 1.00 0.00 O ATOM 0 H GLY A 4 5.242 4.969 6.944 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.014 2.912 7.843 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.310 3.209 8.124 1.00 0.00 H new ATOM 68 N SER A 6 3.900 -1.638 5.281 1.00 0.00 N ATOM 69 CA SER A 6 4.061 -3.031 5.807 1.00 0.00 C ATOM 70 C SER A 6 2.688 -3.752 5.682 1.00 0.00 C ATOM 71 O SER A 6 1.738 -3.386 6.386 1.00 0.00 O ATOM 72 CB SER A 6 4.538 -3.098 7.287 1.00 0.00 C ATOM 73 OG SER A 6 5.921 -2.794 7.408 1.00 0.00 O ATOM 0 HA SER A 6 4.839 -3.513 5.216 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.958 -2.398 7.888 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.348 -4.095 7.686 1.00 0.00 H new ATOM 0 HG SER A 6 6.186 -2.844 8.350 1.00 0.00 H new ATOM 79 N GLY A 7 2.576 -4.778 4.809 1.00 0.00 N ATOM 80 CA GLY A 7 1.301 -5.522 4.595 1.00 0.00 C ATOM 81 C GLY A 7 0.356 -4.737 3.662 1.00 0.00 C ATOM 82 O GLY A 7 0.277 -4.999 2.459 1.00 0.00 O ATOM 0 H GLY A 7 3.351 -5.115 4.238 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.514 -6.500 4.164 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.811 -5.695 5.553 1.00 0.00 H new ATOM 86 N LYS A 8 -0.350 -3.773 4.269 1.00 0.00 N ATOM 87 CA LYS A 8 -1.249 -2.832 3.580 1.00 0.00 C ATOM 88 C LYS A 8 -0.368 -1.556 3.439 1.00 0.00 C ATOM 89 O LYS A 8 -0.274 -0.736 4.361 1.00 0.00 O ATOM 90 CB LYS A 8 -2.528 -2.650 4.442 1.00 0.00 C ATOM 91 CG LYS A 8 -3.552 -1.590 3.976 1.00 0.00 C ATOM 92 CD LYS A 8 -4.165 -1.816 2.576 1.00 0.00 C ATOM 93 CE LYS A 8 -3.392 -1.227 1.376 1.00 0.00 C ATOM 94 NZ LYS A 8 -3.412 0.253 1.336 1.00 0.00 N ATOM 0 H LYS A 8 -0.312 -3.621 5.277 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.619 -3.144 2.603 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.038 -3.612 4.495 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.218 -2.397 5.456 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.362 -1.550 4.704 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.066 -0.614 3.986 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.269 -2.890 2.420 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.170 -1.395 2.573 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.358 -1.569 1.416 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.820 -1.614 0.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.877 0.585 0.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.395 0.585 1.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.978 0.630 2.203 1.00 0.00 H new ATOM 108 N LEU A 9 0.289 -1.416 2.273 1.00 0.00 N ATOM 109 CA LEU A 9 1.209 -0.286 1.991 1.00 0.00 C ATOM 110 C LEU A 9 0.450 1.057 1.782 1.00 0.00 C ATOM 111 O LEU A 9 -0.160 1.296 0.734 1.00 0.00 O ATOM 112 CB LEU A 9 2.146 -0.610 0.788 1.00 0.00 C ATOM 113 CG LEU A 9 3.357 -1.554 1.055 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.978 -3.035 1.239 1.00 0.00 C ATOM 115 CD2 LEU A 9 4.402 -1.433 -0.073 1.00 0.00 C ATOM 0 H LEU A 9 0.202 -2.076 1.500 1.00 0.00 H new ATOM 0 HA LEU A 9 1.834 -0.155 2.874 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.540 -1.055 -0.001 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.533 0.332 0.399 1.00 0.00 H new ATOM 0 HG LEU A 9 3.776 -1.218 2.004 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.879 -3.621 1.420 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.303 -3.135 2.089 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.483 -3.399 0.338 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.239 -2.100 0.133 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.945 -1.707 -1.024 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.762 -0.406 -0.127 1.00 0.00 H new ATOM 127 N ILE A 10 0.499 1.910 2.819 1.00 0.00 N ATOM 128 CA ILE A 10 -0.125 3.264 2.818 1.00 0.00 C ATOM 129 C ILE A 10 1.055 4.291 2.807 1.00 0.00 C ATOM 130 O ILE A 10 1.371 4.935 3.810 1.00 0.00 O ATOM 131 CB ILE A 10 -1.208 3.386 3.954 1.00 0.00 C ATOM 132 CG1 ILE A 10 -1.983 4.737 3.950 1.00 0.00 C ATOM 133 CG2 ILE A 10 -0.702 3.087 5.389 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.878 4.973 2.723 1.00 0.00 C ATOM 0 H ILE A 10 0.974 1.687 3.693 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.725 3.479 1.934 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.899 2.587 3.685 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.602 4.785 4.846 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.262 5.552 4.016 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.524 3.199 6.096 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.320 2.067 5.435 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.095 3.785 5.647 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.374 5.939 2.815 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.268 4.963 1.820 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.628 4.185 2.663 1.00 0.00 H new ATOM 146 N GLU A 11 1.691 4.437 1.628 1.00 0.00 N ATOM 147 CA GLU A 11 2.861 5.335 1.422 1.00 0.00 C ATOM 148 C GLU A 11 2.441 6.745 0.871 1.00 0.00 C ATOM 149 O GLU A 11 2.882 7.163 -0.204 1.00 0.00 O ATOM 150 CB GLU A 11 3.881 4.531 0.540 1.00 0.00 C ATOM 151 CG GLU A 11 5.229 4.180 1.212 1.00 0.00 C ATOM 152 CD GLU A 11 5.201 3.278 2.466 1.00 0.00 C ATOM 153 OE1 GLU A 11 5.365 3.797 3.572 1.00 0.00 O ATOM 0 H GLU A 11 1.412 3.937 0.784 1.00 0.00 H new ATOM 0 HA GLU A 11 3.350 5.599 2.360 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.404 3.604 0.222 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.086 5.109 -0.361 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.858 3.695 0.466 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.720 5.114 1.484 1.00 0.00 H new ATOM 160 N THR A 12 1.590 7.492 1.612 1.00 0.00 N ATOM 161 CA THR A 12 1.122 8.850 1.216 1.00 0.00 C ATOM 162 C THR A 12 0.867 9.607 2.554 1.00 0.00 C ATOM 163 O THR A 12 1.746 10.352 2.997 1.00 0.00 O ATOM 164 CB THR A 12 -0.069 8.827 0.195 1.00 0.00 C ATOM 165 OG1 THR A 12 0.267 8.073 -0.965 1.00 0.00 O ATOM 166 CG2 THR A 12 -0.489 10.224 -0.294 1.00 0.00 C ATOM 0 H THR A 12 1.206 7.174 2.502 1.00 0.00 H new ATOM 0 HA THR A 12 1.869 9.390 0.635 1.00 0.00 H new ATOM 0 HB THR A 12 -0.895 8.377 0.746 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.492 8.072 -1.586 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.317 10.130 -0.997 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.802 10.828 0.557 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.354 10.705 -0.790 1.00 0.00 H new