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 -1.983 1.113 1.103 1.00 0.00 N ATOM 43 CA PHE A 4 -1.204 1.467 -0.125 1.00 0.00 C ATOM 44 C PHE A 4 0.290 1.257 0.118 1.00 0.00 C ATOM 45 O PHE A 4 0.806 0.165 -0.014 1.00 0.00 O ATOM 46 CB PHE A 4 -1.535 2.938 -0.386 1.00 0.00 C ATOM 47 CG PHE A 4 -3.029 3.097 -0.488 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.707 2.645 -1.624 1.00 0.00 C ATOM 49 CD2 PHE A 4 -3.735 3.696 0.559 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.096 2.795 -1.714 1.00 0.00 C ATOM 51 CE2 PHE A 4 -5.123 3.845 0.473 1.00 0.00 C ATOM 52 CZ PHE A 4 -5.804 3.396 -0.665 1.00 0.00 C ATOM 0 HA PHE A 4 -1.459 0.844 -0.982 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.145 3.560 0.420 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.058 3.273 -1.307 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.160 2.181 -2.431 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.208 4.044 1.435 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.621 2.448 -2.591 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.669 4.306 1.283 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.875 3.513 -0.734 1.00 0.00 H new ATOM 62 N GLY A 5 0.977 2.284 0.487 1.00 0.00 N ATOM 63 CA GLY A 5 2.436 2.152 0.765 1.00 0.00 C ATOM 64 C GLY A 5 2.618 1.204 1.951 1.00 0.00 C ATOM 65 O GLY A 5 3.688 0.679 2.188 1.00 0.00 O ATOM 0 H GLY A 5 0.596 3.222 0.612 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.956 1.766 -0.112 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.869 3.127 0.989 1.00 0.00 H new ATOM 69 N ALA A 6 1.566 0.988 2.697 1.00 0.00 N ATOM 70 CA ALA A 6 1.634 0.090 3.868 1.00 0.00 C ATOM 71 C ALA A 6 1.544 -1.362 3.436 1.00 0.00 C ATOM 72 O ALA A 6 2.073 -2.258 4.063 1.00 0.00 O ATOM 73 CB ALA A 6 0.417 0.467 4.695 1.00 0.00 C ATOM 0 H ALA A 6 0.651 1.407 2.534 1.00 0.00 H new ATOM 0 HA ALA A 6 2.569 0.194 4.418 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.381 -0.151 5.592 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.482 1.517 4.980 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.487 0.306 4.107 1.00 0.00 H new ATOM 79 N ILE A 7 0.882 -1.579 2.358 1.00 0.00 N ATOM 80 CA ILE A 7 0.724 -2.935 1.816 1.00 0.00 C ATOM 81 C ILE A 7 1.932 -3.257 0.931 1.00 0.00 C ATOM 82 O ILE A 7 2.227 -4.398 0.634 1.00 0.00 O ATOM 83 CB ILE A 7 -0.612 -2.905 1.075 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.379 -3.112 -0.386 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.352 -1.602 1.303 1.00 0.00 C ATOM 86 CD1 ILE A 7 -0.013 -4.577 -0.561 1.00 0.00 C ATOM 0 H ILE A 7 0.428 -0.849 1.810 1.00 0.00 H new ATOM 0 HA ILE A 7 0.700 -3.726 2.565 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.234 -3.709 1.468 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.272 -2.864 -0.960 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.422 -2.466 -0.747 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.297 -1.620 0.759 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.548 -1.477 2.368 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.744 -0.771 0.946 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.169 -4.783 -1.616 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.887 -4.798 0.012 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.832 -5.202 -0.205 1.00 0.00 H new ATOM 98 N LEU A 8 2.645 -2.247 0.540 1.00 0.00 N ATOM 99 CA LEU A 8 3.855 -2.457 -0.309 1.00 0.00 C ATOM 100 C LEU A 8 5.087 -2.740 0.556 1.00 0.00 C ATOM 101 O LEU A 8 6.183 -2.891 0.055 1.00 0.00 O ATOM 102 CB LEU A 8 4.036 -1.146 -1.072 1.00 0.00 C ATOM 103 CG LEU A 8 3.481 -1.306 -2.486 1.00 0.00 C ATOM 104 CD1 LEU A 8 2.007 -1.702 -2.408 1.00 0.00 C ATOM 105 CD2 LEU A 8 3.618 0.017 -3.237 1.00 0.00 C ATOM 0 H LEU A 8 2.445 -1.274 0.771 1.00 0.00 H new ATOM 0 HA LEU A 8 3.737 -3.312 -0.975 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.520 -0.337 -0.555 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.092 -0.877 -1.111 1.00 0.00 H new ATOM 0 HG LEU A 8 4.037 -2.080 -3.014 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.607 -1.817 -3.416 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.912 -2.645 -1.870 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.449 -0.927 -1.883 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.222 -0.095 -4.247 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.060 0.793 -2.713 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.670 0.299 -3.289 1.00 0.00 H new ATOM 117 N SER A 9 4.919 -2.811 1.851 1.00 0.00 N ATOM 118 CA SER A 9 6.086 -3.083 2.740 1.00 0.00 C ATOM 119 C SER A 9 5.627 -3.792 4.017 1.00 0.00 C ATOM 120 O SER A 9 5.789 -4.988 4.165 1.00 0.00 O ATOM 121 CB SER A 9 6.663 -1.704 3.065 1.00 0.00 C ATOM 122 OG SER A 9 7.628 -1.832 4.100 1.00 0.00 O ATOM 0 H SER A 9 4.026 -2.693 2.330 1.00 0.00 H new ATOM 0 HA SER A 9 6.823 -3.732 2.268 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.121 -1.270 2.176 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.867 -1.028 3.376 1.00 0.00 H new ATOM 0 HG SER A 9 8.001 -0.951 4.310 1.00 0.00 H new