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 -60:sc= 0.726 USER MOD ----------------------------------------------------------------- ATOM 26 N TRP A 3 7.685 5.445 1.281 1.00 0.00 N ATOM 27 CA TRP A 3 6.338 4.975 1.731 1.00 0.00 C ATOM 28 C TRP A 3 6.193 3.424 1.631 1.00 0.00 C ATOM 29 O TRP A 3 5.375 2.879 0.884 1.00 0.00 O ATOM 30 CB TRP A 3 5.147 5.793 1.154 1.00 0.00 C ATOM 31 CG TRP A 3 4.796 5.667 -0.331 1.00 0.00 C ATOM 32 CD1 TRP A 3 5.450 6.321 -1.387 1.00 0.00 C ATOM 33 CD2 TRP A 3 3.715 5.025 -0.904 1.00 0.00 C ATOM 34 NE1 TRP A 3 4.814 6.098 -2.621 1.00 0.00 N ATOM 35 CE2 TRP A 3 3.733 5.296 -2.296 1.00 0.00 C ATOM 36 CE3 TRP A 3 2.663 4.263 -0.333 1.00 0.00 C ATOM 37 CZ2 TRP A 3 2.691 4.816 -3.125 1.00 0.00 C ATOM 38 CZ3 TRP A 3 1.649 3.802 -1.172 1.00 0.00 C ATOM 39 CH2 TRP A 3 1.662 4.072 -2.545 1.00 0.00 C ATOM 0 HA TRP A 3 6.277 5.197 2.796 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.258 5.522 1.724 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.346 6.846 1.355 1.00 0.00 H new ATOM 0 HD1 TRP A 3 6.337 6.925 -1.266 1.00 0.00 H new ATOM 0 HE1 TRP A 3 5.085 6.446 -3.541 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.648 4.046 0.725 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 2.692 5.021 -4.185 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.837 3.225 -0.754 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.862 3.698 -3.167 1.00 0.00 H new ATOM 50 N GLY A 4 7.002 2.728 2.442 1.00 0.00 N ATOM 51 CA GLY A 4 7.011 1.249 2.521 1.00 0.00 C ATOM 52 C GLY A 4 6.454 0.755 3.868 1.00 0.00 C ATOM 53 O GLY A 4 7.224 0.380 4.755 1.00 0.00 O ATOM 0 H GLY A 4 7.674 3.172 3.068 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.416 0.836 1.706 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.029 0.882 2.390 1.00 0.00 H new ATOM 68 N SER A 6 4.429 -1.941 6.275 1.00 0.00 N ATOM 69 CA SER A 6 4.290 -3.422 6.363 1.00 0.00 C ATOM 70 C SER A 6 2.848 -3.966 6.117 1.00 0.00 C ATOM 71 O SER A 6 1.909 -3.607 6.835 1.00 0.00 O ATOM 72 CB SER A 6 4.831 -3.863 7.743 1.00 0.00 C ATOM 73 OG SER A 6 4.907 -5.283 7.835 1.00 0.00 O ATOM 0 HA SER A 6 4.870 -3.856 5.548 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.819 -3.432 7.904 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.183 -3.479 8.531 1.00 0.00 H new ATOM 0 HG SER A 6 5.253 -5.536 8.716 1.00 0.00 H new ATOM 79 N GLY A 7 2.697 -4.830 5.092 1.00 0.00 N ATOM 80 CA GLY A 7 1.390 -5.427 4.733 1.00 0.00 C ATOM 81 C GLY A 7 0.617 -4.599 3.691 1.00 0.00 C ATOM 82 O GLY A 7 0.628 -4.917 2.500 1.00 0.00 O ATOM 0 H GLY A 7 3.467 -5.132 4.495 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.551 -6.432 4.344 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.783 -5.527 5.633 1.00 0.00 H new ATOM 86 N LYS A 8 -0.059 -3.546 4.175 1.00 0.00 N ATOM 87 CA LYS A 8 -0.856 -2.623 3.347 1.00 0.00 C ATOM 88 C LYS A 8 -0.067 -1.291 3.229 1.00 0.00 C ATOM 89 O LYS A 8 -0.027 -0.481 4.160 1.00 0.00 O ATOM 90 CB LYS A 8 -2.249 -2.473 4.019 1.00 0.00 C ATOM 91 CG LYS A 8 -3.281 -1.557 3.323 1.00 0.00 C ATOM 92 CD LYS A 8 -3.733 -1.987 1.911 1.00 0.00 C ATOM 93 CE LYS A 8 -2.941 -1.332 0.762 1.00 0.00 C ATOM 94 NZ LYS A 8 -3.517 -1.678 -0.553 1.00 0.00 N ATOM 0 H LYS A 8 -0.069 -3.307 5.167 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.024 -2.986 2.333 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.688 -3.467 4.109 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.096 -2.099 5.031 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.163 -1.490 3.959 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.859 -0.554 3.257 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.642 -3.070 1.828 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.789 -1.746 1.792 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.942 -0.249 0.888 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.901 -1.657 0.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.962 -1.222 -1.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.493 -2.710 -0.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.501 -1.346 -0.599 1.00 0.00 H new ATOM 108 N LEU A 9 0.549 -1.089 2.052 1.00 0.00 N ATOM 109 CA LEU A 9 1.335 0.135 1.738 1.00 0.00 C ATOM 110 C LEU A 9 0.349 1.315 1.479 1.00 0.00 C ATOM 111 O LEU A 9 -0.301 1.368 0.429 1.00 0.00 O ATOM 112 CB LEU A 9 2.289 -0.076 0.522 1.00 0.00 C ATOM 113 CG LEU A 9 3.588 -0.899 0.754 1.00 0.00 C ATOM 114 CD1 LEU A 9 3.357 -2.420 0.864 1.00 0.00 C ATOM 115 CD2 LEU A 9 4.612 -0.624 -0.366 1.00 0.00 C ATOM 0 H LEU A 9 0.521 -1.763 1.287 1.00 0.00 H new ATOM 0 HA LEU A 9 1.972 0.368 2.591 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.720 -0.564 -0.269 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.577 0.906 0.148 1.00 0.00 H new ATOM 0 HG LEU A 9 3.973 -0.565 1.718 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.311 -2.922 1.025 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.692 -2.627 1.702 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.905 -2.787 -0.057 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.514 -1.209 -0.186 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.183 -0.905 -1.328 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.863 0.437 -0.377 1.00 0.00 H new ATOM 127 N ILE A 10 0.213 2.222 2.466 1.00 0.00 N ATOM 128 CA ILE A 10 -0.690 3.404 2.375 1.00 0.00 C ATOM 129 C ILE A 10 -0.200 4.517 3.359 1.00 0.00 C ATOM 130 O ILE A 10 -0.799 4.757 4.412 1.00 0.00 O ATOM 131 CB ILE A 10 -2.216 3.005 2.479 1.00 0.00 C ATOM 132 CG1 ILE A 10 -3.200 4.153 2.117 1.00 0.00 C ATOM 133 CG2 ILE A 10 -2.640 2.363 3.824 1.00 0.00 C ATOM 134 CD1 ILE A 10 -3.080 4.671 0.677 1.00 0.00 C ATOM 0 H ILE A 10 0.721 2.163 3.349 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.629 3.844 1.380 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.295 2.232 1.715 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.220 3.804 2.279 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.035 4.984 2.803 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.704 2.126 3.795 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.069 1.449 3.987 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.446 3.062 4.638 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.804 5.469 0.516 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.074 5.055 0.511 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.277 3.857 -0.020 1.00 0.00 H new ATOM 146 N GLU A 11 0.906 5.201 3.007 1.00 0.00 N ATOM 147 CA GLU A 11 1.488 6.304 3.830 1.00 0.00 C ATOM 148 C GLU A 11 2.292 7.296 2.915 1.00 0.00 C ATOM 149 O GLU A 11 3.465 7.571 3.186 1.00 0.00 O ATOM 150 CB GLU A 11 2.268 5.775 5.077 1.00 0.00 C ATOM 151 CG GLU A 11 3.531 4.906 4.865 1.00 0.00 C ATOM 152 CD GLU A 11 3.294 3.421 4.538 1.00 0.00 C ATOM 153 OE1 GLU A 11 3.456 3.034 3.377 1.00 0.00 O ATOM 0 H GLU A 11 1.426 5.013 2.150 1.00 0.00 H new ATOM 0 HA GLU A 11 0.677 6.885 4.268 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.561 6.640 5.672 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.569 5.196 5.680 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.115 5.345 4.056 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.141 4.964 5.767 1.00 0.00 H new ATOM 160 N THR A 12 1.672 7.879 1.856 1.00 0.00 N ATOM 161 CA THR A 12 2.374 8.811 0.911 1.00 0.00 C ATOM 162 C THR A 12 2.466 10.268 1.498 1.00 0.00 C ATOM 163 O THR A 12 1.758 11.172 1.041 1.00 0.00 O ATOM 164 CB THR A 12 1.728 8.758 -0.518 1.00 0.00 C ATOM 165 OG1 THR A 12 1.517 7.414 -0.940 1.00 0.00 O ATOM 166 CG2 THR A 12 2.577 9.429 -1.625 1.00 0.00 C ATOM 0 H THR A 12 0.690 7.726 1.629 1.00 0.00 H new ATOM 0 HA THR A 12 3.403 8.471 0.796 1.00 0.00 H new ATOM 0 HB THR A 12 0.793 9.306 -0.402 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.374 6.939 -0.961 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.059 9.348 -2.580 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.727 10.481 -1.381 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.544 8.931 -1.694 1.00 0.00 H new