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 -51:sc= 0.376 USER MOD ----------------------------------------------------------------- ATOM 42 N PHE A 4 -2.543 1.217 0.855 1.00 0.00 N ATOM 43 CA PHE A 4 -1.608 2.348 0.978 1.00 0.00 C ATOM 44 C PHE A 4 -0.235 1.873 0.521 1.00 0.00 C ATOM 45 O PHE A 4 -0.127 0.995 -0.314 1.00 0.00 O ATOM 46 CB PHE A 4 -1.594 2.679 2.477 1.00 0.00 C ATOM 47 CG PHE A 4 -2.680 1.915 3.207 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.996 2.394 3.211 1.00 0.00 C ATOM 49 CD2 PHE A 4 -2.368 0.725 3.879 1.00 0.00 C ATOM 50 CE1 PHE A 4 -4.998 1.686 3.887 1.00 0.00 C ATOM 51 CE2 PHE A 4 -3.370 0.017 4.554 1.00 0.00 C ATOM 52 CZ PHE A 4 -4.685 0.498 4.557 1.00 0.00 C ATOM 0 HA PHE A 4 -1.885 3.217 0.382 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.621 2.430 2.900 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.738 3.750 2.619 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.238 3.310 2.693 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.354 0.354 3.876 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -6.012 2.057 3.891 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -3.129 -0.899 5.072 1.00 0.00 H new ATOM 0 HZ PHE A 4 -5.458 -0.048 5.077 1.00 0.00 H new ATOM 62 N GLY A 5 0.811 2.421 1.059 1.00 0.00 N ATOM 63 CA GLY A 5 2.160 1.964 0.649 1.00 0.00 C ATOM 64 C GLY A 5 2.859 1.321 1.846 1.00 0.00 C ATOM 65 O GLY A 5 4.071 1.236 1.893 1.00 0.00 O ATOM 0 H GLY A 5 0.792 3.161 1.761 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.081 1.248 -0.169 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.746 2.806 0.280 1.00 0.00 H new ATOM 69 N ALA A 6 2.106 0.876 2.820 1.00 0.00 N ATOM 70 CA ALA A 6 2.728 0.253 4.008 1.00 0.00 C ATOM 71 C ALA A 6 2.968 -1.228 3.784 1.00 0.00 C ATOM 72 O ALA A 6 4.013 -1.770 4.086 1.00 0.00 O ATOM 73 CB ALA A 6 1.733 0.477 5.147 1.00 0.00 C ATOM 0 H ALA A 6 1.087 0.921 2.836 1.00 0.00 H new ATOM 0 HA ALA A 6 3.703 0.689 4.228 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.127 0.041 6.065 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.579 1.546 5.291 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.783 0.004 4.899 1.00 0.00 H new ATOM 79 N ILE A 7 1.985 -1.868 3.274 1.00 0.00 N ATOM 80 CA ILE A 7 2.048 -3.314 3.013 1.00 0.00 C ATOM 81 C ILE A 7 2.479 -3.595 1.568 1.00 0.00 C ATOM 82 O ILE A 7 2.878 -4.691 1.227 1.00 0.00 O ATOM 83 CB ILE A 7 0.645 -3.803 3.361 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.028 -4.339 2.136 1.00 0.00 C ATOM 85 CG2 ILE A 7 -0.191 -2.697 3.976 1.00 0.00 C ATOM 86 CD1 ILE A 7 0.639 -5.668 1.828 1.00 0.00 C ATOM 0 H ILE A 7 1.099 -1.434 3.014 1.00 0.00 H new ATOM 0 HA ILE A 7 2.797 -3.841 3.603 1.00 0.00 H new ATOM 0 HB ILE A 7 0.739 -4.600 4.099 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.097 -4.471 2.306 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.079 -3.648 1.300 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.184 -3.080 4.212 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.288 -2.344 4.889 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.279 -1.871 3.270 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.185 -6.106 0.939 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.703 -5.509 1.651 1.00 0.00 H new ATOM 0 HD13 ILE A 7 0.509 -6.345 2.673 1.00 0.00 H new ATOM 98 N LEU A 8 2.432 -2.609 0.732 1.00 0.00 N ATOM 99 CA LEU A 8 2.851 -2.805 -0.679 1.00 0.00 C ATOM 100 C LEU A 8 4.347 -2.496 -0.822 1.00 0.00 C ATOM 101 O LEU A 8 4.989 -2.874 -1.781 1.00 0.00 O ATOM 102 CB LEU A 8 1.891 -1.884 -1.472 1.00 0.00 C ATOM 103 CG LEU A 8 2.644 -0.906 -2.355 1.00 0.00 C ATOM 104 CD1 LEU A 8 3.555 -0.062 -1.465 1.00 0.00 C ATOM 105 CD2 LEU A 8 3.447 -1.694 -3.398 1.00 0.00 C ATOM 0 H LEU A 8 2.119 -1.666 0.963 1.00 0.00 H new ATOM 0 HA LEU A 8 2.771 -3.824 -1.058 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.229 -2.493 -2.088 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.260 -1.332 -0.776 1.00 0.00 H new ATOM 0 HG LEU A 8 1.961 -0.243 -2.886 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.107 0.649 -2.080 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.952 0.480 -0.737 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.257 -0.712 -0.943 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.992 -1.000 -4.038 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.153 -2.352 -2.892 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.767 -2.290 -4.006 1.00 0.00 H new ATOM 117 N SER A 9 4.906 -1.842 0.148 1.00 0.00 N ATOM 118 CA SER A 9 6.363 -1.519 0.102 1.00 0.00 C ATOM 119 C SER A 9 7.176 -2.634 0.769 1.00 0.00 C ATOM 120 O SER A 9 8.143 -2.379 1.462 1.00 0.00 O ATOM 121 CB SER A 9 6.506 -0.212 0.880 1.00 0.00 C ATOM 122 OG SER A 9 7.830 0.282 0.732 1.00 0.00 O ATOM 0 H SER A 9 4.418 -1.512 0.980 1.00 0.00 H new ATOM 0 HA SER A 9 6.732 -1.426 -0.920 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.789 0.523 0.514 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.283 -0.377 1.934 1.00 0.00 H new ATOM 0 HG SER A 9 8.470 -0.430 0.941 1.00 0.00 H new