USER MOD reduce.3.24.130724 H: found=0, std=0, add=43, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 44 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 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N PHE A 4 -2.742 1.349 0.934 1.00 0.00 N ATOM 43 CA PHE A 4 -1.693 2.383 0.958 1.00 0.00 C ATOM 44 C PHE A 4 -0.395 1.757 0.459 1.00 0.00 C ATOM 45 O PHE A 4 -0.410 0.824 -0.321 1.00 0.00 O ATOM 46 CB PHE A 4 -1.561 2.770 2.436 1.00 0.00 C ATOM 47 CG PHE A 4 -2.688 2.178 3.255 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.913 2.848 3.348 1.00 0.00 C ATOM 49 CD2 PHE A 4 -2.504 0.960 3.922 1.00 0.00 C ATOM 50 CE1 PHE A 4 -4.955 2.303 4.107 1.00 0.00 C ATOM 51 CE2 PHE A 4 -3.547 0.414 4.681 1.00 0.00 C ATOM 52 CZ PHE A 4 -4.772 1.086 4.773 1.00 0.00 C ATOM 0 HA PHE A 4 -1.919 3.248 0.334 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.604 2.421 2.823 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.567 3.856 2.533 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.055 3.787 2.833 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.559 0.442 3.851 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.900 2.821 4.179 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -3.406 -0.525 5.195 1.00 0.00 H new ATOM 0 HZ PHE A 4 -5.576 0.665 5.358 1.00 0.00 H new ATOM 62 N GLY A 5 0.723 2.238 0.915 1.00 0.00 N ATOM 63 CA GLY A 5 2.009 1.642 0.480 1.00 0.00 C ATOM 64 C GLY A 5 2.719 1.056 1.701 1.00 0.00 C ATOM 65 O GLY A 5 3.924 0.896 1.712 1.00 0.00 O ATOM 0 H GLY A 5 0.801 3.017 1.569 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.832 0.864 -0.263 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.635 2.399 0.007 1.00 0.00 H new ATOM 69 N ALA A 6 1.980 0.738 2.736 1.00 0.00 N ATOM 70 CA ALA A 6 2.606 0.172 3.952 1.00 0.00 C ATOM 71 C ALA A 6 2.815 -1.323 3.793 1.00 0.00 C ATOM 72 O ALA A 6 3.759 -1.903 4.293 1.00 0.00 O ATOM 73 CB ALA A 6 1.623 0.461 5.082 1.00 0.00 C ATOM 0 H ALA A 6 0.967 0.850 2.783 1.00 0.00 H new ATOM 0 HA ALA A 6 3.586 0.607 4.148 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.020 0.069 6.019 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.478 1.538 5.171 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.668 -0.017 4.865 1.00 0.00 H new ATOM 79 N ILE A 7 1.929 -1.928 3.093 1.00 0.00 N ATOM 80 CA ILE A 7 1.992 -3.371 2.845 1.00 0.00 C ATOM 81 C ILE A 7 2.740 -3.622 1.530 1.00 0.00 C ATOM 82 O ILE A 7 3.204 -4.710 1.252 1.00 0.00 O ATOM 83 CB ILE A 7 0.530 -3.805 2.840 1.00 0.00 C ATOM 84 CG1 ILE A 7 0.154 -4.317 1.484 1.00 0.00 C ATOM 85 CG2 ILE A 7 -0.384 -2.662 3.239 1.00 0.00 C ATOM 86 CD1 ILE A 7 0.848 -5.662 1.322 1.00 0.00 C ATOM 0 H ILE A 7 1.129 -1.463 2.664 1.00 0.00 H new ATOM 0 HA ILE A 7 2.544 -3.947 3.588 1.00 0.00 H new ATOM 0 HB ILE A 7 0.410 -4.603 3.573 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.927 -4.425 1.396 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.469 -3.622 0.706 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.419 -3.003 3.226 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.126 -2.323 4.242 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.264 -1.838 2.536 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.606 -6.081 0.345 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.927 -5.527 1.402 1.00 0.00 H new ATOM 0 HD13 ILE A 7 0.509 -6.343 2.103 1.00 0.00 H new ATOM 98 N LEU A 8 2.878 -2.602 0.742 1.00 0.00 N ATOM 99 CA LEU A 8 3.603 -2.736 -0.556 1.00 0.00 C ATOM 100 C LEU A 8 5.111 -2.519 -0.367 1.00 0.00 C ATOM 101 O LEU A 8 5.845 -2.372 -1.324 1.00 0.00 O ATOM 102 CB LEU A 8 3.019 -1.641 -1.445 1.00 0.00 C ATOM 103 CG LEU A 8 1.984 -2.255 -2.386 1.00 0.00 C ATOM 104 CD1 LEU A 8 0.884 -2.923 -1.560 1.00 0.00 C ATOM 105 CD2 LEU A 8 1.377 -1.155 -3.256 1.00 0.00 C ATOM 0 H LEU A 8 2.518 -1.668 0.938 1.00 0.00 H new ATOM 0 HA LEU A 8 3.483 -3.730 -0.986 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.557 -0.867 -0.832 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.811 -1.162 -2.020 1.00 0.00 H new ATOM 0 HG LEU A 8 2.461 -2.999 -3.024 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.143 -3.362 -2.228 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.320 -3.704 -0.938 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.403 -2.179 -0.925 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.638 -1.590 -3.929 1.00 0.00 H new ATOM 0 HD22 LEU A 8 0.896 -0.412 -2.620 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.164 -0.678 -3.841 1.00 0.00 H new ATOM 117 N SER A 9 5.579 -2.497 0.854 1.00 0.00 N ATOM 118 CA SER A 9 7.037 -2.288 1.088 1.00 0.00 C ATOM 119 C SER A 9 7.473 -2.982 2.381 1.00 0.00 C ATOM 120 O SER A 9 8.087 -4.031 2.354 1.00 0.00 O ATOM 121 CB SER A 9 7.206 -0.773 1.206 1.00 0.00 C ATOM 122 OG SER A 9 8.512 -0.482 1.684 1.00 0.00 O ATOM 0 H SER A 9 5.016 -2.614 1.696 1.00 0.00 H new ATOM 0 HA SER A 9 7.647 -2.704 0.286 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.048 -0.301 0.236 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.458 -0.364 1.885 1.00 0.00 H new ATOM 0 HG SER A 9 8.624 0.489 1.759 1.00 0.00 H new