USER MOD reduce.3.24.130724 H: found=0, std=0, add=60, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 60 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 3 SER OG : rot -33:sc= 0.0566 USER MOD Single : A 7 MET CE :methyl -170:sc= 0 (180deg=-0.114) USER MOD ----------------------------------------------------------------- ATOM 33 N SER A 3 -4.046 -0.270 -0.886 1.00 0.00 N ATOM 34 CA SER A 3 -3.846 -1.467 -1.743 1.00 0.00 C ATOM 35 C SER A 3 -3.859 -1.150 -3.246 1.00 0.00 C ATOM 36 O SER A 3 -3.846 -2.069 -4.078 1.00 0.00 O ATOM 37 CB SER A 3 -4.879 -2.556 -1.420 1.00 0.00 C ATOM 38 OG SER A 3 -6.202 -2.078 -1.593 1.00 0.00 O ATOM 0 HA SER A 3 -2.848 -1.837 -1.509 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.715 -3.419 -2.065 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.744 -2.895 -0.393 1.00 0.00 H new ATOM 0 HG SER A 3 -6.239 -1.127 -1.359 1.00 0.00 H new ATOM 44 N ASP A 4 -3.846 0.152 -3.585 1.00 0.00 N ATOM 45 CA ASP A 4 -3.823 0.595 -4.985 1.00 0.00 C ATOM 46 C ASP A 4 -2.402 0.464 -5.540 1.00 0.00 C ATOM 47 O ASP A 4 -2.134 0.798 -6.701 1.00 0.00 O ATOM 48 CB ASP A 4 -4.345 2.042 -5.112 1.00 0.00 C ATOM 49 CG ASP A 4 -3.573 3.056 -4.275 1.00 0.00 C ATOM 50 OD1 ASP A 4 -3.570 2.930 -3.033 1.00 0.00 O ATOM 51 OD2 ASP A 4 -2.970 3.975 -4.868 1.00 0.00 O ATOM 0 H ASP A 4 -3.851 0.913 -2.906 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.486 -0.040 -5.572 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -4.302 2.342 -6.159 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -5.394 2.066 -4.817 1.00 0.00 H new ATOM 56 N ASP A 5 -1.513 -0.043 -4.671 1.00 0.00 N ATOM 57 CA ASP A 5 -0.104 -0.259 -5.000 1.00 0.00 C ATOM 58 C ASP A 5 0.308 -1.682 -4.633 1.00 0.00 C ATOM 59 O ASP A 5 0.660 -2.479 -5.511 1.00 0.00 O ATOM 60 CB ASP A 5 0.773 0.760 -4.258 1.00 0.00 C ATOM 61 CG ASP A 5 0.464 2.199 -4.643 1.00 0.00 C ATOM 62 OD1 ASP A 5 0.656 2.559 -5.827 1.00 0.00 O ATOM 63 OD2 ASP A 5 0.029 2.966 -3.760 1.00 0.00 O ATOM 0 H ASP A 5 -1.757 -0.314 -3.718 1.00 0.00 H new ATOM 0 HA ASP A 5 0.034 -0.122 -6.073 1.00 0.00 H new ATOM 0 HB2 ASP A 5 0.633 0.639 -3.184 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.822 0.550 -4.468 1.00 0.00 H new ATOM 68 N ASP A 6 0.245 -1.987 -3.324 1.00 0.00 N ATOM 69 CA ASP A 6 0.586 -3.305 -2.786 1.00 0.00 C ATOM 70 C ASP A 6 -0.322 -3.652 -1.606 1.00 0.00 C ATOM 71 O ASP A 6 -1.021 -4.671 -1.627 1.00 0.00 O ATOM 72 CB ASP A 6 2.073 -3.364 -2.373 1.00 0.00 C ATOM 73 CG ASP A 6 2.484 -2.264 -1.399 1.00 0.00 C ATOM 74 OD1 ASP A 6 2.410 -1.072 -1.771 1.00 0.00 O ATOM 75 OD2 ASP A 6 2.878 -2.600 -0.262 1.00 0.00 O ATOM 0 H ASP A 6 -0.046 -1.318 -2.611 1.00 0.00 H new ATOM 0 HA ASP A 6 0.427 -4.046 -3.570 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.276 -4.334 -1.919 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.692 -3.295 -3.267 1.00 0.00 H new ATOM 80 N MET A 7 -0.292 -2.779 -0.591 1.00 0.00 N ATOM 81 CA MET A 7 -1.095 -2.933 0.629 1.00 0.00 C ATOM 82 C MET A 7 -1.696 -1.594 1.056 1.00 0.00 C ATOM 83 O MET A 7 -1.614 -0.609 0.314 1.00 0.00 O ATOM 84 CB MET A 7 -0.242 -3.498 1.774 1.00 0.00 C ATOM 85 CG MET A 7 0.327 -4.892 1.514 1.00 0.00 C ATOM 86 SD MET A 7 -0.936 -6.176 1.313 1.00 0.00 S ATOM 87 CE MET A 7 -1.643 -6.276 2.960 1.00 0.00 C ATOM 0 H MET A 7 0.292 -1.943 -0.593 1.00 0.00 H new ATOM 0 HA MET A 7 -1.902 -3.631 0.408 1.00 0.00 H new ATOM 0 HB2 MET A 7 0.584 -2.813 1.967 1.00 0.00 H new ATOM 0 HB3 MET A 7 -0.848 -3.530 2.680 1.00 0.00 H new ATOM 0 HG2 MET A 7 0.944 -4.860 0.616 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.982 -5.167 2.341 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.302 -7.142 3.021 1.00 0.00 H new ATOM 0 HE2 MET A 7 -0.843 -6.375 3.694 1.00 0.00 H new ATOM 0 HE3 MET A 7 -2.214 -5.371 3.166 1.00 0.00 H new ATOM 97 N GLY A 8 -2.289 -1.569 2.262 1.00 0.00 N ATOM 98 CA GLY A 8 -2.895 -0.354 2.798 1.00 0.00 C ATOM 99 C GLY A 8 -1.877 0.565 3.449 1.00 0.00 C ATOM 100 O GLY A 8 -2.220 1.342 4.348 1.00 0.00 O ATOM 0 H GLY A 8 -2.358 -2.379 2.878 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.401 0.181 1.994 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.656 -0.624 3.530 1.00 0.00 H new ATOM 104 N PHE A 9 -0.623 0.463 2.981 1.00 0.00 N ATOM 105 CA PHE A 9 0.488 1.262 3.479 1.00 0.00 C ATOM 106 C PHE A 9 0.621 2.572 2.687 1.00 0.00 C ATOM 107 O PHE A 9 -0.036 3.562 3.020 1.00 0.00 O ATOM 108 CB PHE A 9 1.772 0.418 3.406 1.00 0.00 C ATOM 109 CG PHE A 9 1.817 -0.782 4.341 1.00 0.00 C ATOM 110 CD1 PHE A 9 0.751 -1.675 4.458 1.00 0.00 C ATOM 111 CD2 PHE A 9 2.949 -1.013 5.101 1.00 0.00 C ATOM 112 CE1 PHE A 9 0.824 -2.759 5.313 1.00 0.00 C ATOM 113 CE2 PHE A 9 3.025 -2.095 5.957 1.00 0.00 C ATOM 114 CZ PHE A 9 1.962 -2.969 6.063 1.00 0.00 C ATOM 0 H PHE A 9 -0.358 -0.185 2.239 1.00 0.00 H new ATOM 0 HA PHE A 9 0.306 1.543 4.516 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.897 0.065 2.382 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.623 1.062 3.627 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.143 -1.517 3.873 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.787 -0.337 5.024 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.010 -3.441 5.393 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.917 -2.257 6.544 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.021 -3.815 6.732 1.00 0.00 H new ATOM 124 N GLY A 10 1.460 2.563 1.645 1.00 0.00 N ATOM 125 CA GLY A 10 1.656 3.750 0.819 1.00 0.00 C ATOM 126 C GLY A 10 2.770 3.585 -0.194 1.00 0.00 C ATOM 127 O GLY A 10 3.905 4.006 0.058 1.00 0.00 O ATOM 0 H GLY A 10 2.008 1.752 1.359 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.728 3.980 0.296 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.879 4.601 1.462 1.00 0.00 H new ATOM 131 N LEU A 11 2.436 2.977 -1.356 1.00 0.00 N ATOM 132 CA LEU A 11 3.385 2.735 -2.469 1.00 0.00 C ATOM 133 C LEU A 11 4.620 1.917 -2.032 1.00 0.00 C ATOM 134 O LEU A 11 5.758 2.220 -2.423 1.00 0.00 O ATOM 135 CB LEU A 11 3.797 4.080 -3.111 1.00 0.00 C ATOM 136 CG LEU A 11 2.679 4.873 -3.827 1.00 0.00 C ATOM 137 CD1 LEU A 11 1.598 5.373 -2.862 1.00 0.00 C ATOM 138 CD2 LEU A 11 3.279 6.045 -4.571 1.00 0.00 C ATOM 0 H LEU A 11 1.494 2.638 -1.549 1.00 0.00 H new ATOM 0 HA LEU A 11 2.871 2.128 -3.215 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.220 4.714 -2.332 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.592 3.885 -3.831 1.00 0.00 H new ATOM 0 HG LEU A 11 2.197 4.189 -4.525 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.839 5.923 -3.419 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.136 4.522 -2.361 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.050 6.030 -2.119 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.487 6.601 -5.074 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.791 6.700 -3.866 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.992 5.680 -5.310 1.00 0.00 H new ATOM 149 N PHE A 12 4.367 0.867 -1.229 1.00 0.00 N ATOM 150 CA PHE A 12 5.418 -0.030 -0.730 1.00 0.00 C ATOM 151 C PHE A 12 5.692 -1.168 -1.712 1.00 0.00 C ATOM 152 O PHE A 12 4.959 -1.339 -2.692 1.00 0.00 O ATOM 153 CB PHE A 12 5.010 -0.605 0.641 1.00 0.00 C ATOM 154 CG PHE A 12 5.019 0.384 1.794 1.00 0.00 C ATOM 155 CD1 PHE A 12 4.540 1.680 1.657 1.00 0.00 C ATOM 156 CD2 PHE A 12 5.506 -0.004 3.025 1.00 0.00 C ATOM 157 CE1 PHE A 12 4.554 2.562 2.719 1.00 0.00 C ATOM 158 CE2 PHE A 12 5.525 0.871 4.096 1.00 0.00 C ATOM 159 CZ PHE A 12 5.048 2.158 3.941 1.00 0.00 C ATOM 0 H PHE A 12 3.430 0.620 -0.910 1.00 0.00 H new ATOM 0 HA PHE A 12 6.334 0.550 -0.623 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.009 -1.027 0.555 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.683 -1.427 0.885 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.150 2.004 0.703 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.879 -1.009 3.155 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.179 3.567 2.593 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.912 0.549 5.051 1.00 0.00 H new ATOM 0 HZ PHE A 12 5.062 2.845 4.774 1.00 0.00 H new