USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 59 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 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 43 N ASP A 4 -6.904 -1.387 -0.722 1.00 0.00 N ATOM 44 CA ASP A 4 -7.576 -2.432 0.045 1.00 0.00 C ATOM 45 C ASP A 4 -6.654 -3.631 0.251 1.00 0.00 C ATOM 46 O ASP A 4 -6.761 -4.344 1.249 1.00 0.00 O ATOM 47 CB ASP A 4 -8.856 -2.872 -0.669 1.00 0.00 C ATOM 48 CG ASP A 4 -9.606 -3.948 0.095 1.00 0.00 C ATOM 49 OD1 ASP A 4 -10.003 -3.688 1.250 1.00 0.00 O ATOM 50 OD2 ASP A 4 -9.795 -5.048 -0.463 1.00 0.00 O ATOM 0 HA ASP A 4 -7.836 -2.025 1.022 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.507 -2.008 -0.807 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.605 -3.244 -1.662 1.00 0.00 H new ATOM 55 N ASP A 5 -5.750 -3.846 -0.698 1.00 0.00 N ATOM 56 CA ASP A 5 -4.809 -4.958 -0.621 1.00 0.00 C ATOM 57 C ASP A 5 -3.952 -4.853 0.637 1.00 0.00 C ATOM 58 O ASP A 5 -3.460 -3.776 0.976 1.00 0.00 O ATOM 59 CB ASP A 5 -3.916 -4.980 -1.864 1.00 0.00 C ATOM 60 CG ASP A 5 -2.936 -6.139 -1.862 1.00 0.00 C ATOM 61 OD1 ASP A 5 -2.956 -6.935 -0.900 1.00 0.00 O ATOM 62 OD2 ASP A 5 -2.148 -6.252 -2.825 1.00 0.00 O ATOM 0 H ASP A 5 -5.649 -3.265 -1.530 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.378 -5.887 -0.575 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.542 -5.040 -2.755 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.363 -4.043 -1.926 1.00 0.00 H new ATOM 67 N ASP A 6 -3.777 -5.975 1.327 1.00 0.00 N ATOM 68 CA ASP A 6 -2.985 -6.013 2.543 1.00 0.00 C ATOM 69 C ASP A 6 -1.527 -5.663 2.258 1.00 0.00 C ATOM 70 O ASP A 6 -0.682 -6.547 2.124 1.00 0.00 O ATOM 71 CB ASP A 6 -3.079 -7.401 3.168 1.00 0.00 C ATOM 72 CG ASP A 6 -4.502 -7.777 3.533 1.00 0.00 C ATOM 73 OD1 ASP A 6 -5.116 -7.058 4.349 1.00 0.00 O ATOM 74 OD2 ASP A 6 -5.004 -8.790 3.001 1.00 0.00 O ATOM 0 H ASP A 6 -4.178 -6.874 1.059 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.379 -5.272 3.239 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.679 -8.138 2.471 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.456 -7.437 4.062 1.00 0.00 H new ATOM 79 N MET A 7 -1.241 -4.367 2.170 1.00 0.00 N ATOM 80 CA MET A 7 0.115 -3.901 1.903 1.00 0.00 C ATOM 81 C MET A 7 0.410 -2.617 2.673 1.00 0.00 C ATOM 82 O MET A 7 -0.448 -1.742 2.792 1.00 0.00 O ATOM 83 CB MET A 7 0.313 -3.669 0.403 1.00 0.00 C ATOM 84 CG MET A 7 -0.641 -2.643 -0.187 1.00 0.00 C ATOM 85 SD MET A 7 -0.372 -2.379 -1.950 1.00 0.00 S ATOM 86 CE MET A 7 -1.627 -1.151 -2.305 1.00 0.00 C ATOM 0 H MET A 7 -1.929 -3.622 2.280 1.00 0.00 H new ATOM 0 HA MET A 7 0.810 -4.672 2.237 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.338 -3.343 0.227 1.00 0.00 H new ATOM 0 HB3 MET A 7 0.185 -4.616 -0.122 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.668 -2.972 -0.025 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.522 -1.697 0.341 1.00 0.00 H new ATOM 0 HE1 MET A 7 -1.587 -0.884 -3.361 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.611 -1.558 -2.071 1.00 0.00 H new ATOM 0 HE3 MET A 7 -1.448 -0.262 -1.699 1.00 0.00 H new ATOM 96 N GLY A 8 1.628 -2.513 3.192 1.00 0.00 N ATOM 97 CA GLY A 8 2.016 -1.333 3.944 1.00 0.00 C ATOM 98 C GLY A 8 3.483 -1.345 4.325 1.00 0.00 C ATOM 99 O GLY A 8 3.839 -1.732 5.439 1.00 0.00 O ATOM 0 H GLY A 8 2.354 -3.224 3.106 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.805 -0.443 3.352 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.410 -1.266 4.847 1.00 0.00 H new ATOM 103 N PHE A 9 4.338 -0.923 3.399 1.00 0.00 N ATOM 104 CA PHE A 9 5.768 -0.886 3.634 1.00 0.00 C ATOM 105 C PHE A 9 6.399 0.388 3.091 1.00 0.00 C ATOM 106 O PHE A 9 5.702 1.323 2.701 1.00 0.00 O ATOM 107 CB PHE A 9 6.439 -2.116 3.033 1.00 0.00 C ATOM 108 CG PHE A 9 5.820 -2.592 1.751 1.00 0.00 C ATOM 109 CD1 PHE A 9 5.640 -1.740 0.674 1.00 0.00 C ATOM 110 CD2 PHE A 9 5.416 -3.908 1.633 1.00 0.00 C ATOM 111 CE1 PHE A 9 5.064 -2.200 -0.498 1.00 0.00 C ATOM 112 CE2 PHE A 9 4.842 -4.374 0.467 1.00 0.00 C ATOM 113 CZ PHE A 9 4.664 -3.518 -0.601 1.00 0.00 C ATOM 0 H PHE A 9 4.057 -0.600 2.473 1.00 0.00 H new ATOM 0 HA PHE A 9 5.924 -0.892 4.713 1.00 0.00 H new ATOM 0 HB2 PHE A 9 7.490 -1.891 2.854 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.406 -2.926 3.762 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.951 -0.709 0.749 1.00 0.00 H new ATOM 0 HD2 PHE A 9 5.551 -4.582 2.466 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.927 -1.528 -1.332 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.533 -5.406 0.391 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.213 -3.878 -1.514 1.00 0.00 H new ATOM 123 N GLY A 10 7.726 0.420 3.104 1.00 0.00 N ATOM 124 CA GLY A 10 8.447 1.593 2.649 1.00 0.00 C ATOM 125 C GLY A 10 8.382 1.830 1.154 1.00 0.00 C ATOM 126 O GLY A 10 8.586 2.953 0.695 1.00 0.00 O ATOM 0 H GLY A 10 8.317 -0.348 3.423 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.049 2.469 3.161 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.492 1.499 2.944 1.00 0.00 H new ATOM 130 N LEU A 11 8.106 0.786 0.386 1.00 0.00 N ATOM 131 CA LEU A 11 8.026 0.919 -1.066 1.00 0.00 C ATOM 132 C LEU A 11 7.065 2.043 -1.444 1.00 0.00 C ATOM 133 O LEU A 11 7.257 2.729 -2.447 1.00 0.00 O ATOM 134 CB LEU A 11 7.589 -0.407 -1.698 1.00 0.00 C ATOM 135 CG LEU A 11 7.599 -0.455 -3.232 1.00 0.00 C ATOM 136 CD1 LEU A 11 7.399 -1.880 -3.724 1.00 0.00 C ATOM 137 CD2 LEU A 11 6.553 0.476 -3.828 1.00 0.00 C ATOM 0 H LEU A 11 7.935 -0.156 0.738 1.00 0.00 H new ATOM 0 HA LEU A 11 9.014 1.172 -1.450 1.00 0.00 H new ATOM 0 HB2 LEU A 11 8.241 -1.197 -1.325 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.581 -0.636 -1.353 1.00 0.00 H new ATOM 0 HG LEU A 11 8.576 -0.107 -3.568 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.409 -1.893 -4.814 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.203 -2.512 -3.346 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.442 -2.258 -3.365 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.589 0.415 -4.916 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.563 0.180 -3.481 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.756 1.500 -3.515 1.00 0.00 H new ATOM 148 N PHE A 12 6.039 2.227 -0.625 1.00 0.00 N ATOM 149 CA PHE A 12 5.048 3.272 -0.860 1.00 0.00 C ATOM 150 C PHE A 12 4.570 3.893 0.453 1.00 0.00 C ATOM 151 O PHE A 12 3.541 4.568 0.489 1.00 0.00 O ATOM 152 CB PHE A 12 3.854 2.711 -1.643 1.00 0.00 C ATOM 153 CG PHE A 12 3.163 1.554 -0.971 1.00 0.00 C ATOM 154 CD1 PHE A 12 2.538 1.712 0.259 1.00 0.00 C ATOM 155 CD2 PHE A 12 3.140 0.306 -1.571 1.00 0.00 C ATOM 156 CE1 PHE A 12 1.905 0.646 0.871 1.00 0.00 C ATOM 157 CE2 PHE A 12 2.509 -0.761 -0.963 1.00 0.00 C ATOM 158 CZ PHE A 12 1.891 -0.591 0.260 1.00 0.00 C ATOM 0 H PHE A 12 5.870 1.666 0.210 1.00 0.00 H new ATOM 0 HA PHE A 12 5.525 4.055 -1.450 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.130 3.510 -1.801 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.197 2.393 -2.627 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.546 2.678 0.743 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.622 0.166 -2.527 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.422 0.782 1.827 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.499 -1.728 -1.444 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.398 -1.425 0.737 1.00 0.00 H new ATOM 168 N ASP A 13 5.322 3.667 1.531 1.00 0.00 N ATOM 169 CA ASP A 13 4.966 4.206 2.842 1.00 0.00 C ATOM 170 C ASP A 13 4.606 5.686 2.751 1.00 0.00 C ATOM 171 O ASP A 13 5.000 6.331 1.756 1.00 0.00 O ATOM 172 CB ASP A 13 6.123 4.015 3.827 1.00 0.00 C ATOM 173 CG ASP A 13 7.374 4.760 3.403 1.00 0.00 C ATOM 174 OD1 ASP A 13 7.344 5.424 2.345 1.00 0.00 O ATOM 175 OD2 ASP A 13 8.387 4.680 4.131 1.00 0.00 O ATOM 176 OXT ASP A 13 3.931 6.189 3.674 1.00 0.00 O ATOM 0 H ASP A 13 6.180 3.115 1.521 1.00 0.00 H new ATOM 0 HA ASP A 13 4.093 3.661 3.201 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.816 4.359 4.815 1.00 0.00 H new ATOM 0 HB3 ASP A 13 6.349 2.952 3.916 1.00 0.00 H new