USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 78 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 1 GLU N :NH3+ -137:sc= 0.0144 (180deg=-0.386) USER MOD Single : A 7 MET CE :methyl -176:sc= -5.54! (180deg=-5.92!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -5.428 8.569 -2.042 1.00 0.00 N ATOM 2 CA GLU A 1 -5.235 7.230 -2.658 1.00 0.00 C ATOM 3 C GLU A 1 -5.805 6.128 -1.770 1.00 0.00 C ATOM 4 O GLU A 1 -6.108 6.356 -0.599 1.00 0.00 O ATOM 5 CB GLU A 1 -3.738 7.007 -2.880 1.00 0.00 C ATOM 6 CG GLU A 1 -3.094 8.041 -3.792 1.00 0.00 C ATOM 7 CD GLU A 1 -3.678 8.035 -5.194 1.00 0.00 C ATOM 8 OE1 GLU A 1 -4.572 7.206 -5.463 1.00 0.00 O ATOM 9 OE2 GLU A 1 -3.234 8.856 -6.023 1.00 0.00 O ATOM 0 H1 GLU A 1 -5.740 9.244 -2.769 1.00 0.00 H new ATOM 0 H2 GLU A 1 -6.149 8.507 -1.295 1.00 0.00 H new ATOM 0 H3 GLU A 1 -4.530 8.895 -1.631 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.766 7.193 -3.609 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -3.231 7.020 -1.915 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -3.587 6.015 -3.306 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -3.219 9.032 -3.355 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -2.022 7.851 -3.849 1.00 0.00 H new ATOM 18 N GLU A 2 -5.946 4.934 -2.335 1.00 0.00 N ATOM 19 CA GLU A 2 -6.479 3.797 -1.596 1.00 0.00 C ATOM 20 C GLU A 2 -5.629 2.552 -1.830 1.00 0.00 C ATOM 21 O GLU A 2 -4.735 2.550 -2.676 1.00 0.00 O ATOM 22 CB GLU A 2 -7.932 3.516 -1.996 1.00 0.00 C ATOM 23 CG GLU A 2 -8.887 4.671 -1.723 1.00 0.00 C ATOM 24 CD GLU A 2 -8.666 5.863 -2.638 1.00 0.00 C ATOM 25 OE1 GLU A 2 -7.845 5.755 -3.572 1.00 0.00 O ATOM 26 OE2 GLU A 2 -9.335 6.896 -2.435 1.00 0.00 O ATOM 0 H GLU A 2 -5.698 4.729 -3.303 1.00 0.00 H new ATOM 0 HA GLU A 2 -6.450 4.049 -0.536 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -7.965 3.275 -3.058 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -8.282 2.635 -1.458 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -9.913 4.320 -1.837 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -8.773 4.991 -0.687 1.00 0.00 H new ATOM 33 N ALA A 3 -5.914 1.497 -1.075 1.00 0.00 N ATOM 34 CA ALA A 3 -5.177 0.245 -1.200 1.00 0.00 C ATOM 35 C ALA A 3 -5.771 -0.834 -0.302 1.00 0.00 C ATOM 36 O ALA A 3 -5.215 -1.159 0.747 1.00 0.00 O ATOM 37 CB ALA A 3 -3.708 0.464 -0.868 1.00 0.00 C ATOM 0 H ALA A 3 -6.651 1.484 -0.370 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.258 -0.096 -2.232 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -3.169 -0.478 -0.965 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -3.285 1.197 -1.555 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.617 0.831 0.154 1.00 0.00 H new ATOM 43 N ASP A 4 -6.905 -1.388 -0.722 1.00 0.00 N ATOM 44 CA ASP A 4 -7.576 -2.432 0.044 1.00 0.00 C ATOM 45 C ASP A 4 -6.655 -3.631 0.251 1.00 0.00 C ATOM 46 O ASP A 4 -6.762 -4.343 1.249 1.00 0.00 O ATOM 47 CB ASP A 4 -8.857 -2.872 -0.669 1.00 0.00 C ATOM 48 CG ASP A 4 -9.607 -3.947 0.095 1.00 0.00 C ATOM 49 OD1 ASP A 4 -10.004 -3.688 1.249 1.00 0.00 O ATOM 50 OD2 ASP A 4 -9.796 -5.049 -0.463 1.00 0.00 O ATOM 0 H ASP A 4 -7.378 -1.131 -1.588 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.835 -2.024 1.021 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 -8.607 -3.244 -1.662 1.00 0.00 H new ATOM 55 N ASP A 5 -5.750 -3.847 -0.698 1.00 0.00 N ATOM 56 CA ASP A 5 -4.808 -4.957 -0.621 1.00 0.00 C ATOM 57 C ASP A 5 -3.951 -4.852 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 -4.981 -1.865 1.00 0.00 C ATOM 60 CG ASP A 5 -2.935 -6.140 -1.862 1.00 0.00 C ATOM 61 OD1 ASP A 5 -2.957 -6.935 -0.899 1.00 0.00 O ATOM 62 OD2 ASP A 5 -2.148 -6.251 -2.824 1.00 0.00 O ATOM 0 H ASP A 5 -5.649 -3.267 -1.531 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.376 -5.886 -0.574 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.542 -5.043 -2.755 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.364 -4.043 -1.929 1.00 0.00 H new ATOM 67 N ASP A 6 -3.778 -5.974 1.326 1.00 0.00 N ATOM 68 CA ASP A 6 -2.985 -6.013 2.542 1.00 0.00 C ATOM 69 C ASP A 6 -1.528 -5.663 2.259 1.00 0.00 C ATOM 70 O ASP A 6 -0.682 -6.547 2.125 1.00 0.00 O ATOM 71 CB ASP A 6 -3.080 -7.401 3.169 1.00 0.00 C ATOM 72 CG ASP A 6 -4.502 -7.777 3.534 1.00 0.00 C ATOM 73 OD1 ASP A 6 -5.116 -7.057 4.350 1.00 0.00 O ATOM 74 OD2 ASP A 6 -5.004 -8.789 3.002 1.00 0.00 O ATOM 0 H ASP A 6 -4.180 -6.872 1.058 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.379 -5.271 3.237 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.680 -8.139 2.473 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.458 -7.436 4.063 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 1.902 1.00 0.00 C ATOM 81 C MET A 7 0.410 -2.617 2.672 1.00 0.00 C ATOM 82 O MET A 7 -0.448 -1.743 2.793 1.00 0.00 O ATOM 83 CB MET A 7 0.312 -3.668 0.402 1.00 0.00 C ATOM 84 CG MET A 7 -0.641 -2.642 -0.187 1.00 0.00 C ATOM 85 SD MET A 7 -0.373 -2.378 -1.950 1.00 0.00 S ATOM 86 CE MET A 7 -1.627 -1.150 -2.304 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 2.235 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.337 -3.342 0.225 1.00 0.00 H new ATOM 0 HB3 MET A 7 0.183 -4.614 -0.124 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.668 -2.970 -0.025 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.521 -1.696 0.341 1.00 0.00 H new ATOM 0 HE1 MET A 7 -1.635 -0.936 -3.373 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.603 -1.530 -2.003 1.00 0.00 H new ATOM 0 HE3 MET A 7 -1.407 -0.236 -1.752 1.00 0.00 H new ATOM 96 N GLY A 8 1.628 -2.512 3.192 1.00 0.00 N ATOM 97 CA GLY A 8 2.017 -1.333 3.945 1.00 0.00 C ATOM 98 C GLY A 8 3.484 -1.345 4.326 1.00 0.00 C ATOM 99 O GLY A 8 3.840 -1.734 5.438 1.00 0.00 O ATOM 0 H GLY A 8 2.354 -3.223 3.106 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.806 -0.442 3.353 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.411 -1.267 4.849 1.00 0.00 H new ATOM 103 N PHE A 9 4.337 -0.923 3.399 1.00 0.00 N ATOM 104 CA PHE A 9 5.769 -0.887 3.633 1.00 0.00 C ATOM 105 C PHE A 9 6.400 0.386 3.091 1.00 0.00 C ATOM 106 O PHE A 9 5.703 1.323 2.701 1.00 0.00 O ATOM 107 CB PHE A 9 6.439 -2.116 3.032 1.00 0.00 C ATOM 108 CG PHE A 9 5.819 -2.592 1.749 1.00 0.00 C ATOM 109 CD1 PHE A 9 5.639 -1.740 0.673 1.00 0.00 C ATOM 110 CD2 PHE A 9 5.417 -3.909 1.632 1.00 0.00 C ATOM 111 CE1 PHE A 9 5.063 -2.199 -0.498 1.00 0.00 C ATOM 112 CE2 PHE A 9 4.842 -4.374 0.465 1.00 0.00 C ATOM 113 CZ PHE A 9 4.664 -3.517 -0.601 1.00 0.00 C ATOM 0 H PHE A 9 4.055 -0.600 2.474 1.00 0.00 H new ATOM 0 HA PHE A 9 5.925 -0.894 4.712 1.00 0.00 H new ATOM 0 HB2 PHE A 9 7.490 -1.891 2.852 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.406 -2.926 3.760 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.951 -0.709 0.748 1.00 0.00 H new ATOM 0 HD2 PHE A 9 5.554 -4.584 2.464 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.925 -1.526 -1.332 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.533 -5.406 0.388 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.213 -3.876 -1.514 1.00 0.00 H new ATOM 123 N GLY A 10 7.727 0.420 3.104 1.00 0.00 N ATOM 124 CA GLY A 10 8.448 1.593 2.649 1.00 0.00 C ATOM 125 C GLY A 10 8.382 1.829 1.154 1.00 0.00 C ATOM 126 O GLY A 10 8.587 2.954 0.695 1.00 0.00 O ATOM 0 H GLY A 10 8.318 -0.347 3.423 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.050 2.470 3.161 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.493 1.499 2.944 1.00 0.00 H new ATOM 130 N LEU A 11 8.105 0.785 0.387 1.00 0.00 N ATOM 131 CA LEU A 11 8.027 0.920 -1.066 1.00 0.00 C ATOM 132 C LEU A 11 7.066 2.042 -1.444 1.00 0.00 C ATOM 133 O LEU A 11 7.257 2.730 -2.448 1.00 0.00 O ATOM 134 CB LEU A 11 7.589 -0.406 -1.699 1.00 0.00 C ATOM 135 CG LEU A 11 7.598 -0.454 -3.233 1.00 0.00 C ATOM 136 CD1 LEU A 11 7.398 -1.880 -3.726 1.00 0.00 C ATOM 137 CD2 LEU A 11 6.551 0.476 -3.828 1.00 0.00 C ATOM 0 H LEU A 11 7.932 -0.157 0.738 1.00 0.00 H new ATOM 0 HA LEU A 11 9.016 1.174 -1.448 1.00 0.00 H new ATOM 0 HB2 LEU A 11 8.241 -1.196 -1.327 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.581 -0.635 -1.354 1.00 0.00 H new ATOM 0 HG LEU A 11 8.574 -0.106 -3.570 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.407 -1.893 -4.816 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.202 -2.512 -3.349 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.441 -2.258 -3.367 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.587 0.416 -4.916 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.561 0.180 -3.480 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.754 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 3.273 -0.859 1.00 0.00 C ATOM 150 C PHE A 12 4.571 3.895 0.453 1.00 0.00 C ATOM 151 O PHE A 12 3.542 4.568 0.490 1.00 0.00 O ATOM 152 CB PHE A 12 3.855 2.712 -1.643 1.00 0.00 C ATOM 153 CG PHE A 12 3.163 1.555 -0.970 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 0.307 -1.572 1.00 0.00 C ATOM 156 CE1 PHE A 12 1.905 0.647 0.872 1.00 0.00 C ATOM 157 CE2 PHE A 12 2.509 -0.761 -0.962 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 5.869 1.666 0.210 1.00 0.00 H new ATOM 0 HA PHE A 12 5.525 4.056 -1.448 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.131 3.511 -1.802 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.199 2.393 -2.627 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.546 2.678 0.742 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.621 0.167 -2.529 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.422 0.783 1.828 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.500 -1.728 -1.442 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.397 -1.425 0.737 1.00 0.00 H new ATOM 168 N ASP A 13 5.322 3.666 1.531 1.00 0.00 N ATOM 169 CA ASP A 13 4.968 4.206 2.843 1.00 0.00 C ATOM 170 C ASP A 13 4.606 5.686 2.752 1.00 0.00 C ATOM 171 O ASP A 13 5.089 6.356 1.814 1.00 0.00 O ATOM 172 CB ASP A 13 6.123 4.015 3.828 1.00 0.00 C ATOM 173 CG ASP A 13 7.376 4.759 3.404 1.00 0.00 C ATOM 174 OD1 ASP A 13 7.344 5.422 2.346 1.00 0.00 O ATOM 175 OD2 ASP A 13 8.389 4.679 4.131 1.00 0.00 O ATOM 176 OXT ASP A 13 3.845 6.163 3.620 1.00 0.00 O ATOM 0 H ASP A 13 6.178 3.111 1.521 1.00 0.00 H new ATOM 0 HA ASP A 13 4.096 3.660 3.202 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.816 4.360 4.815 1.00 0.00 H new ATOM 0 HB3 ASP A 13 6.348 2.952 3.918 1.00 0.00 H new TER 181 ASP A 13