USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 79 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 2 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.612) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 173:sc= 0 (180deg=-0.0629) USER MOD ----------------------------------------------------------------- ATOM 11 N LYS A 2 -4.338 3.629 1.959 1.00 0.00 N ATOM 12 CA LYS A 2 -5.623 2.960 1.839 1.00 0.00 C ATOM 13 C LYS A 2 -5.430 1.619 1.127 1.00 0.00 C ATOM 14 O LYS A 2 -6.193 0.680 1.348 1.00 0.00 O ATOM 15 CB LYS A 2 -6.643 3.875 1.159 1.00 0.00 C ATOM 16 CG LYS A 2 -6.661 3.647 -0.354 1.00 0.00 C ATOM 17 CD LYS A 2 -7.532 4.692 -1.055 1.00 0.00 C ATOM 18 CE LYS A 2 -7.947 4.215 -2.449 1.00 0.00 C ATOM 19 NZ LYS A 2 -9.267 3.548 -2.396 1.00 0.00 N ATOM 0 HA LYS A 2 -6.032 2.743 2.826 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -7.635 3.689 1.570 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -6.401 4.916 1.371 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -5.645 3.694 -0.745 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -7.040 2.648 -0.571 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -8.420 4.891 -0.456 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.985 5.631 -1.136 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -7.988 5.063 -3.133 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.200 3.525 -2.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -9.365 2.907 -3.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -9.345 3.003 -1.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -10.020 4.265 -2.428 1.00 0.00 H new ATOM 32 N PHE A 3 -4.406 1.573 0.289 1.00 0.00 N ATOM 33 CA PHE A 3 -4.103 0.362 -0.457 1.00 0.00 C ATOM 34 C PHE A 3 -3.636 -0.755 0.479 1.00 0.00 C ATOM 35 O PHE A 3 -3.791 -1.935 0.167 1.00 0.00 O ATOM 36 CB PHE A 3 -2.970 0.706 -1.426 1.00 0.00 C ATOM 37 CG PHE A 3 -1.697 1.208 -0.743 1.00 0.00 C ATOM 38 CD1 PHE A 3 -0.849 0.324 -0.151 1.00 0.00 C ATOM 39 CD2 PHE A 3 -1.412 2.537 -0.727 1.00 0.00 C ATOM 40 CE1 PHE A 3 0.333 0.789 0.483 1.00 0.00 C ATOM 41 CE2 PHE A 3 -0.230 3.002 -0.092 1.00 0.00 C ATOM 42 CZ PHE A 3 0.618 2.119 0.500 1.00 0.00 C ATOM 0 H PHE A 3 -3.775 2.354 0.109 1.00 0.00 H new ATOM 0 HA PHE A 3 -4.994 0.013 -0.980 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -2.729 -0.179 -2.015 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.320 1.467 -2.123 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -1.075 -0.732 -0.163 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -2.084 3.239 -1.197 1.00 0.00 H new ATOM 0 HE1 PHE A 3 1.006 0.087 0.952 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -0.004 4.058 -0.079 1.00 0.00 H new ATOM 0 HZ PHE A 3 1.517 2.473 0.983 1.00 0.00 H new ATOM 52 N ASP A 4 -3.076 -0.343 1.607 1.00 0.00 N ATOM 53 CA ASP A 4 -2.587 -1.296 2.589 1.00 0.00 C ATOM 54 C ASP A 4 -3.740 -1.721 3.500 1.00 0.00 C ATOM 55 O ASP A 4 -3.688 -2.782 4.119 1.00 0.00 O ATOM 56 CB ASP A 4 -1.498 -0.672 3.465 1.00 0.00 C ATOM 57 CG ASP A 4 -0.064 -0.966 3.021 1.00 0.00 C ATOM 58 OD1 ASP A 4 0.208 -1.987 2.372 1.00 0.00 O ATOM 59 OD2 ASP A 4 0.808 -0.083 3.375 1.00 0.00 O ATOM 0 H ASP A 4 -2.950 0.636 1.863 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.175 -2.151 2.053 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.642 0.408 3.484 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.626 -1.028 4.487 1.00 0.00 H new ATOM 65 N LYS A 5 -4.755 -0.871 3.552 1.00 0.00 N ATOM 66 CA LYS A 5 -5.920 -1.145 4.377 1.00 0.00 C ATOM 67 C LYS A 5 -6.778 -2.215 3.699 1.00 0.00 C ATOM 68 O LYS A 5 -7.477 -2.972 4.371 1.00 0.00 O ATOM 69 CB LYS A 5 -6.677 0.149 4.682 1.00 0.00 C ATOM 70 CG LYS A 5 -6.194 0.770 5.994 1.00 0.00 C ATOM 71 CD LYS A 5 -7.328 1.522 6.694 1.00 0.00 C ATOM 72 CE LYS A 5 -6.983 1.790 8.160 1.00 0.00 C ATOM 73 NZ LYS A 5 -7.925 2.775 8.742 1.00 0.00 N ATOM 0 H LYS A 5 -4.795 0.008 3.036 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.617 -1.545 5.345 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.536 0.858 3.866 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.746 -0.057 4.744 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.811 -0.011 6.651 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.368 1.453 5.795 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.514 2.466 6.182 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -8.247 0.940 6.633 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.025 0.859 8.726 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.962 2.164 8.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.677 2.946 9.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.865 3.668 8.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.895 2.403 8.686 1.00 0.00 H new ATOM 86 N PHE A 6 -6.696 -2.245 2.377 1.00 0.00 N ATOM 87 CA PHE A 6 -7.456 -3.209 1.600 1.00 0.00 C ATOM 88 C PHE A 6 -7.030 -4.640 1.936 1.00 0.00 C ATOM 89 O PHE A 6 -7.852 -5.555 1.923 1.00 0.00 O ATOM 90 CB PHE A 6 -7.159 -2.932 0.126 1.00 0.00 C ATOM 91 CG PHE A 6 -8.223 -2.088 -0.576 1.00 0.00 C ATOM 92 CD1 PHE A 6 -9.386 -2.664 -0.987 1.00 0.00 C ATOM 93 CD2 PHE A 6 -8.009 -0.763 -0.790 1.00 0.00 C ATOM 94 CE1 PHE A 6 -10.375 -1.881 -1.639 1.00 0.00 C ATOM 95 CE2 PHE A 6 -8.998 0.020 -1.443 1.00 0.00 C ATOM 96 CZ PHE A 6 -10.159 -0.555 -1.854 1.00 0.00 C ATOM 0 H PHE A 6 -6.114 -1.616 1.824 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.518 -3.113 1.824 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.198 -2.423 0.049 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.060 -3.882 -0.399 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -9.556 -3.717 -0.817 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -7.087 -0.305 -0.464 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -11.298 -2.338 -1.964 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.827 1.073 -1.613 1.00 0.00 H new ATOM 0 HZ PHE A 6 -10.910 0.041 -2.351 1.00 0.00 H new ATOM 106 N TYR A 7 -5.746 -4.788 2.226 1.00 0.00 N ATOM 107 CA TYR A 7 -5.201 -6.092 2.563 1.00 0.00 C ATOM 108 C TYR A 7 -5.604 -6.505 3.980 1.00 0.00 C ATOM 109 O TYR A 7 -5.671 -7.694 4.288 1.00 0.00 O ATOM 110 CB TYR A 7 -3.679 -5.941 2.502 1.00 0.00 C ATOM 111 CG TYR A 7 -2.956 -7.163 1.934 1.00 0.00 C ATOM 112 CD1 TYR A 7 -3.165 -7.543 0.623 1.00 0.00 C ATOM 113 CD2 TYR A 7 -2.092 -7.886 2.731 1.00 0.00 C ATOM 114 CE1 TYR A 7 -2.484 -8.693 0.089 1.00 0.00 C ATOM 115 CE2 TYR A 7 -1.410 -9.037 2.197 1.00 0.00 C ATOM 116 CZ TYR A 7 -1.640 -9.383 0.903 1.00 0.00 C ATOM 117 OH TYR A 7 -0.997 -10.470 0.397 1.00 0.00 O ATOM 0 H TYR A 7 -5.067 -4.027 2.235 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.574 -6.853 1.877 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -3.434 -5.071 1.893 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.303 -5.743 3.506 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.840 -6.977 -0.002 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.927 -7.589 3.756 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.639 -9.001 -0.934 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.732 -9.612 2.811 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.426 -10.864 1.089 1.00 0.00 H new ATOM 127 N GLY A 8 -5.861 -5.501 4.804 1.00 0.00 N ATOM 128 CA GLY A 8 -6.256 -5.745 6.181 1.00 0.00 C ATOM 129 C GLY A 8 -7.716 -6.194 6.262 1.00 0.00 C ATOM 130 O GLY A 8 -8.098 -6.914 7.184 1.00 0.00 O ATOM 0 H GLY A 8 -5.804 -4.516 4.545 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.612 -6.509 6.618 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.118 -4.838 6.769 1.00 0.00 H new ATOM 134 N LEU A 9 -8.493 -5.752 5.283 1.00 0.00 N ATOM 135 CA LEU A 9 -9.903 -6.100 5.232 1.00 0.00 C ATOM 136 C LEU A 9 -10.066 -7.449 4.529 1.00 0.00 C ATOM 137 O LEU A 9 -11.081 -8.122 4.696 1.00 0.00 O ATOM 138 CB LEU A 9 -10.710 -4.970 4.590 1.00 0.00 C ATOM 139 CG LEU A 9 -11.447 -4.039 5.555 1.00 0.00 C ATOM 140 CD1 LEU A 9 -10.493 -3.003 6.153 1.00 0.00 C ATOM 141 CD2 LEU A 9 -12.651 -3.385 4.875 1.00 0.00 C ATOM 0 H LEU A 9 -8.173 -5.156 4.519 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.304 -6.215 6.239 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.035 -4.369 3.981 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -11.441 -5.412 3.913 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.831 -4.638 6.381 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -11.042 -2.354 6.835 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.698 -3.512 6.698 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.059 -2.404 5.353 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -13.157 -2.729 5.583 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -12.313 -2.803 4.018 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -13.343 -4.157 4.539 1.00 0.00 H new ATOM 153 N MET A 10 -9.048 -7.804 3.756 1.00 0.00 N ATOM 154 CA MET A 10 -9.066 -9.060 3.027 1.00 0.00 C ATOM 155 C MET A 10 -8.497 -10.197 3.879 1.00 0.00 C ATOM 156 O MET A 10 -8.894 -10.374 5.030 1.00 0.00 O ATOM 157 CB MET A 10 -8.241 -8.919 1.746 1.00 0.00 C ATOM 158 CG MET A 10 -9.145 -8.678 0.536 1.00 0.00 C ATOM 159 SD MET A 10 -9.349 -10.193 -0.384 1.00 0.00 S ATOM 160 CE MET A 10 -10.903 -10.758 0.289 1.00 0.00 C ATOM 0 H MET A 10 -8.207 -7.243 3.620 1.00 0.00 H new ATOM 0 HA MET A 10 -10.100 -9.300 2.779 1.00 0.00 H new ATOM 0 HB2 MET A 10 -7.539 -8.092 1.850 1.00 0.00 H new ATOM 0 HB3 MET A 10 -7.650 -9.821 1.589 1.00 0.00 H new ATOM 0 HG2 MET A 10 -10.116 -8.309 0.865 1.00 0.00 H new ATOM 0 HG3 MET A 10 -8.712 -7.909 -0.104 1.00 0.00 H new ATOM 0 HE1 MET A 10 -11.243 -11.633 -0.265 1.00 0.00 H new ATOM 0 HE2 MET A 10 -10.771 -11.022 1.338 1.00 0.00 H new ATOM 0 HE3 MET A 10 -11.646 -9.965 0.205 1.00 0.00 H new