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 27:sc= 0.374 USER MOD ----------------------------------------------------------------- ATOM 42 N PHE A 4 -2.011 1.105 1.148 1.00 0.00 N ATOM 43 CA PHE A 4 -1.238 1.671 0.001 1.00 0.00 C ATOM 44 C PHE A 4 0.258 1.392 0.178 1.00 0.00 C ATOM 45 O PHE A 4 0.716 0.281 0.004 1.00 0.00 O ATOM 46 CB PHE A 4 -1.550 3.165 0.039 1.00 0.00 C ATOM 47 CG PHE A 4 -3.041 3.351 -0.067 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.674 3.214 -1.305 1.00 0.00 C ATOM 49 CD2 PHE A 4 -3.788 3.653 1.076 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.060 3.384 -1.405 1.00 0.00 C ATOM 51 CE2 PHE A 4 -5.175 3.822 0.979 1.00 0.00 C ATOM 52 CZ PHE A 4 -5.811 3.690 -0.262 1.00 0.00 C ATOM 0 HA PHE A 4 -1.507 1.230 -0.959 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.179 3.605 0.965 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.046 3.677 -0.781 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.094 2.977 -2.185 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.296 3.756 2.032 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.550 3.279 -2.362 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.754 4.054 1.861 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.880 3.824 -0.338 1.00 0.00 H new ATOM 62 N GLY A 5 1.016 2.381 0.531 1.00 0.00 N ATOM 63 CA GLY A 5 2.478 2.164 0.736 1.00 0.00 C ATOM 64 C GLY A 5 2.670 1.204 1.912 1.00 0.00 C ATOM 65 O GLY A 5 3.733 0.650 2.112 1.00 0.00 O ATOM 0 H GLY A 5 0.692 3.335 0.689 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.929 1.751 -0.166 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.977 3.112 0.937 1.00 0.00 H new ATOM 69 N ALA A 6 1.639 1.013 2.691 1.00 0.00 N ATOM 70 CA ALA A 6 1.724 0.109 3.858 1.00 0.00 C ATOM 71 C ALA A 6 1.586 -1.340 3.429 1.00 0.00 C ATOM 72 O ALA A 6 2.102 -2.250 4.051 1.00 0.00 O ATOM 73 CB ALA A 6 0.542 0.512 4.725 1.00 0.00 C ATOM 0 H ALA A 6 0.730 1.456 2.560 1.00 0.00 H new ATOM 0 HA ALA A 6 2.680 0.190 4.376 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.520 -0.108 5.622 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.640 1.559 5.010 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.383 0.373 4.166 1.00 0.00 H new ATOM 79 N ILE A 7 0.896 -1.543 2.366 1.00 0.00 N ATOM 80 CA ILE A 7 0.689 -2.897 1.834 1.00 0.00 C ATOM 81 C ILE A 7 1.866 -3.265 0.921 1.00 0.00 C ATOM 82 O ILE A 7 2.073 -4.411 0.571 1.00 0.00 O ATOM 83 CB ILE A 7 -0.663 -2.830 1.127 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.475 -3.063 -0.337 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.354 -1.502 1.355 1.00 0.00 C ATOM 86 CD1 ILE A 7 -0.194 -4.548 -0.502 1.00 0.00 C ATOM 0 H ILE A 7 0.451 -0.803 1.824 1.00 0.00 H new ATOM 0 HA ILE A 7 0.664 -3.683 2.588 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.300 -3.608 1.548 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.365 -2.772 -0.894 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.352 -2.466 -0.722 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.312 -1.496 0.835 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.520 -1.357 2.422 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.728 -0.696 0.972 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.048 -4.776 -1.558 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.706 -4.812 0.054 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.038 -5.123 -0.121 1.00 0.00 H new ATOM 98 N LEU A 8 2.655 -2.296 0.567 1.00 0.00 N ATOM 99 CA LEU A 8 3.838 -2.562 -0.304 1.00 0.00 C ATOM 100 C LEU A 8 5.051 -2.959 0.544 1.00 0.00 C ATOM 101 O LEU A 8 6.143 -2.459 0.356 1.00 0.00 O ATOM 102 CB LEU A 8 4.099 -1.244 -1.030 1.00 0.00 C ATOM 103 CG LEU A 8 3.497 -1.318 -2.432 1.00 0.00 C ATOM 104 CD1 LEU A 8 1.997 -1.599 -2.328 1.00 0.00 C ATOM 105 CD2 LEU A 8 3.721 0.011 -3.151 1.00 0.00 C ATOM 0 H LEU A 8 2.534 -1.322 0.843 1.00 0.00 H new ATOM 0 HA LEU A 8 3.659 -3.383 -0.998 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.659 -0.415 -0.475 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.171 -1.054 -1.090 1.00 0.00 H new ATOM 0 HG LEU A 8 3.977 -2.119 -2.994 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.567 -1.652 -3.328 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.839 -2.547 -1.814 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.515 -0.798 -1.767 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.292 -0.040 -4.152 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.241 0.813 -2.591 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.790 0.209 -3.224 1.00 0.00 H new ATOM 117 N SER A 9 4.866 -3.857 1.476 1.00 0.00 N ATOM 118 CA SER A 9 6.004 -4.292 2.338 1.00 0.00 C ATOM 119 C SER A 9 5.788 -5.736 2.801 1.00 0.00 C ATOM 120 O SER A 9 6.694 -6.545 2.785 1.00 0.00 O ATOM 121 CB SER A 9 5.986 -3.337 3.531 1.00 0.00 C ATOM 122 OG SER A 9 6.762 -2.187 3.223 1.00 0.00 O ATOM 0 H SER A 9 3.974 -4.309 1.678 1.00 0.00 H new ATOM 0 HA SER A 9 6.958 -4.265 1.811 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.961 -3.047 3.764 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.386 -3.834 4.415 1.00 0.00 H new ATOM 0 HG SER A 9 6.763 -2.043 2.254 1.00 0.00 H new