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+ -136:sc= 0.0394 (180deg=-0.366) USER MOD Single : A 7 MET CE :methyl -128:sc= -1.34 (180deg=-4.44!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.819 8.377 -2.033 1.00 0.00 N ATOM 2 CA GLU A 1 -4.422 7.155 -2.627 1.00 0.00 C ATOM 3 C GLU A 1 -4.787 6.141 -1.548 1.00 0.00 C ATOM 4 O GLU A 1 -4.676 6.422 -0.355 1.00 0.00 O ATOM 5 CB GLU A 1 -3.419 6.545 -3.609 1.00 0.00 C ATOM 6 CG GLU A 1 -3.030 7.476 -4.746 1.00 0.00 C ATOM 7 CD GLU A 1 -4.209 7.862 -5.621 1.00 0.00 C ATOM 8 OE1 GLU A 1 -5.331 7.384 -5.354 1.00 0.00 O ATOM 9 OE2 GLU A 1 -4.008 8.640 -6.577 1.00 0.00 O ATOM 0 H1 GLU A 1 -4.227 9.220 -2.485 1.00 0.00 H new ATOM 0 H2 GLU A 1 -4.017 8.401 -1.012 1.00 0.00 H new ATOM 0 H3 GLU A 1 -2.790 8.366 -2.185 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.341 7.425 -3.148 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -2.520 6.257 -3.064 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -3.844 5.633 -4.028 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -2.580 8.378 -4.332 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -2.270 6.993 -5.361 1.00 0.00 H new ATOM 18 N GLU A 2 -5.222 4.960 -1.976 1.00 0.00 N ATOM 19 CA GLU A 2 -5.602 3.904 -1.046 1.00 0.00 C ATOM 20 C GLU A 2 -4.995 2.569 -1.467 1.00 0.00 C ATOM 21 O GLU A 2 -4.254 2.493 -2.446 1.00 0.00 O ATOM 22 CB GLU A 2 -7.127 3.776 -0.959 1.00 0.00 C ATOM 23 CG GLU A 2 -7.830 5.035 -0.466 1.00 0.00 C ATOM 24 CD GLU A 2 -7.793 6.175 -1.468 1.00 0.00 C ATOM 25 OE1 GLU A 2 -7.323 5.959 -2.604 1.00 0.00 O ATOM 26 OE2 GLU A 2 -8.259 7.281 -1.121 1.00 0.00 O ATOM 0 H GLU A 2 -5.320 4.711 -2.960 1.00 0.00 H new ATOM 0 HA GLU A 2 -5.216 4.172 -0.063 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -7.516 3.518 -1.944 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -7.374 2.950 -0.292 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -8.868 4.796 -0.236 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -7.364 5.362 0.464 1.00 0.00 H new ATOM 33 N ALA A 3 -5.315 1.519 -0.718 1.00 0.00 N ATOM 34 CA ALA A 3 -4.802 0.186 -1.013 1.00 0.00 C ATOM 35 C ALA A 3 -5.403 -0.853 -0.072 1.00 0.00 C ATOM 36 O ALA A 3 -4.755 -1.296 0.876 1.00 0.00 O ATOM 37 CB ALA A 3 -3.283 0.172 -0.916 1.00 0.00 C ATOM 0 H ALA A 3 -5.927 1.565 0.097 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.093 -0.072 -2.031 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.913 -0.829 -1.139 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.866 0.880 -1.632 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -2.980 0.455 0.092 1.00 0.00 H new ATOM 43 N ASP A 4 -6.647 -1.238 -0.342 1.00 0.00 N ATOM 44 CA ASP A 4 -7.338 -2.228 0.480 1.00 0.00 C ATOM 45 C ASP A 4 -6.545 -3.531 0.541 1.00 0.00 C ATOM 46 O ASP A 4 -6.617 -4.266 1.526 1.00 0.00 O ATOM 47 CB ASP A 4 -8.739 -2.492 -0.075 1.00 0.00 C ATOM 48 CG ASP A 4 -9.511 -3.502 0.752 1.00 0.00 C ATOM 49 OD1 ASP A 4 -9.729 -3.242 1.954 1.00 0.00 O ATOM 50 OD2 ASP A 4 -9.896 -4.553 0.198 1.00 0.00 O ATOM 0 H ASP A 4 -7.197 -0.880 -1.123 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.426 -1.830 1.491 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.295 -1.555 -0.110 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.658 -2.853 -1.100 1.00 0.00 H new ATOM 55 N ASP A 5 -5.791 -3.809 -0.516 1.00 0.00 N ATOM 56 CA ASP A 5 -4.983 -5.022 -0.585 1.00 0.00 C ATOM 57 C ASP A 5 -3.980 -5.064 0.565 1.00 0.00 C ATOM 58 O ASP A 5 -3.386 -4.046 0.919 1.00 0.00 O ATOM 59 CB ASP A 5 -4.248 -5.090 -1.926 1.00 0.00 C ATOM 60 CG ASP A 5 -3.431 -6.358 -2.086 1.00 0.00 C ATOM 61 OD1 ASP A 5 -3.453 -7.203 -1.167 1.00 0.00 O ATOM 62 OD2 ASP A 5 -2.771 -6.509 -3.136 1.00 0.00 O ATOM 0 H ASP A 5 -5.722 -3.210 -1.339 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.645 -5.884 -0.499 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.974 -5.027 -2.736 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.590 -4.226 -2.019 1.00 0.00 H new ATOM 67 N ASP A 6 -3.799 -6.245 1.147 1.00 0.00 N ATOM 68 CA ASP A 6 -2.873 -6.422 2.253 1.00 0.00 C ATOM 69 C ASP A 6 -1.465 -5.978 1.868 1.00 0.00 C ATOM 70 O ASP A 6 -0.663 -6.775 1.382 1.00 0.00 O ATOM 71 CB ASP A 6 -2.864 -7.887 2.679 1.00 0.00 C ATOM 72 CG ASP A 6 -4.230 -8.368 3.131 1.00 0.00 C ATOM 73 OD1 ASP A 6 -4.769 -7.796 4.101 1.00 0.00 O ATOM 74 OD2 ASP A 6 -4.759 -9.316 2.513 1.00 0.00 O ATOM 0 H ASP A 6 -4.286 -7.096 0.867 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.204 -5.801 3.086 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.523 -8.502 1.846 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.148 -8.022 3.490 1.00 0.00 H new ATOM 79 N MET A 7 -1.174 -4.700 2.088 1.00 0.00 N ATOM 80 CA MET A 7 0.136 -4.146 1.765 1.00 0.00 C ATOM 81 C MET A 7 0.240 -2.693 2.219 1.00 0.00 C ATOM 82 O MET A 7 -0.749 -1.960 2.220 1.00 0.00 O ATOM 83 CB MET A 7 0.400 -4.246 0.260 1.00 0.00 C ATOM 84 CG MET A 7 -0.645 -3.541 -0.591 1.00 0.00 C ATOM 85 SD MET A 7 -0.289 -3.648 -2.355 1.00 0.00 S ATOM 86 CE MET A 7 -1.676 -2.740 -3.035 1.00 0.00 C ATOM 0 H MET A 7 -1.828 -4.028 2.489 1.00 0.00 H new ATOM 0 HA MET A 7 0.890 -4.727 2.297 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.380 -3.821 0.043 1.00 0.00 H new ATOM 0 HB3 MET A 7 0.438 -5.298 -0.024 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.624 -3.979 -0.394 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.700 -2.493 -0.298 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.164 -3.342 -3.802 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.389 -2.516 -2.241 1.00 0.00 H new ATOM 0 HE3 MET A 7 -1.320 -1.809 -3.476 1.00 0.00 H new ATOM 96 N GLY A 8 1.445 -2.286 2.606 1.00 0.00 N ATOM 97 CA GLY A 8 1.659 -0.923 3.060 1.00 0.00 C ATOM 98 C GLY A 8 2.886 -0.795 3.941 1.00 0.00 C ATOM 99 O GLY A 8 2.816 -1.017 5.149 1.00 0.00 O ATOM 0 H GLY A 8 2.277 -2.875 2.613 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.765 -0.267 2.196 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.782 -0.584 3.611 1.00 0.00 H new ATOM 103 N PHE A 9 4.015 -0.443 3.335 1.00 0.00 N ATOM 104 CA PHE A 9 5.261 -0.293 4.069 1.00 0.00 C ATOM 105 C PHE A 9 6.264 0.539 3.278 1.00 0.00 C ATOM 106 O PHE A 9 5.899 1.226 2.324 1.00 0.00 O ATOM 107 CB PHE A 9 5.836 -1.671 4.394 1.00 0.00 C ATOM 108 CG PHE A 9 6.069 -2.542 3.188 1.00 0.00 C ATOM 109 CD1 PHE A 9 6.978 -2.183 2.202 1.00 0.00 C ATOM 110 CD2 PHE A 9 5.368 -3.727 3.042 1.00 0.00 C ATOM 111 CE1 PHE A 9 7.181 -2.990 1.099 1.00 0.00 C ATOM 112 CE2 PHE A 9 5.566 -4.538 1.941 1.00 0.00 C ATOM 113 CZ PHE A 9 6.474 -4.170 0.968 1.00 0.00 C ATOM 0 H PHE A 9 4.090 -0.256 2.335 1.00 0.00 H new ATOM 0 HA PHE A 9 5.057 0.235 5.001 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.780 -1.543 4.924 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.156 -2.185 5.074 1.00 0.00 H new ATOM 0 HD1 PHE A 9 7.533 -1.262 2.298 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.657 -4.022 3.799 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.892 -2.699 0.340 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.011 -5.459 1.842 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.631 -4.803 0.107 1.00 0.00 H new ATOM 123 N GLY A 10 7.530 0.474 3.680 1.00 0.00 N ATOM 124 CA GLY A 10 8.561 1.229 2.997 1.00 0.00 C ATOM 125 C GLY A 10 8.688 0.855 1.532 1.00 0.00 C ATOM 126 O GLY A 10 9.510 0.015 1.165 1.00 0.00 O ATOM 0 H GLY A 10 7.858 -0.088 4.466 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.340 2.293 3.078 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.517 1.063 3.494 1.00 0.00 H new ATOM 130 N LEU A 11 7.868 1.483 0.699 1.00 0.00 N ATOM 131 CA LEU A 11 7.876 1.226 -0.735 1.00 0.00 C ATOM 132 C LEU A 11 6.922 2.182 -1.433 1.00 0.00 C ATOM 133 O LEU A 11 7.336 3.047 -2.206 1.00 0.00 O ATOM 134 CB LEU A 11 7.478 -0.228 -1.008 1.00 0.00 C ATOM 135 CG LEU A 11 7.581 -0.683 -2.470 1.00 0.00 C ATOM 136 CD1 LEU A 11 7.341 -2.181 -2.582 1.00 0.00 C ATOM 137 CD2 LEU A 11 6.615 0.086 -3.358 1.00 0.00 C ATOM 0 H LEU A 11 7.184 2.179 0.995 1.00 0.00 H new ATOM 0 HA LEU A 11 8.881 1.388 -1.125 1.00 0.00 H new ATOM 0 HB2 LEU A 11 8.107 -0.878 -0.399 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.451 -0.373 -0.673 1.00 0.00 H new ATOM 0 HG LEU A 11 8.592 -0.468 -2.817 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.418 -2.485 -3.626 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.087 -2.714 -1.993 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.345 -2.419 -2.207 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.713 -0.260 -4.387 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.594 -0.081 -3.015 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.845 1.150 -3.310 1.00 0.00 H new ATOM 148 N PHE A 12 5.645 2.021 -1.137 1.00 0.00 N ATOM 149 CA PHE A 12 4.605 2.868 -1.710 1.00 0.00 C ATOM 150 C PHE A 12 3.813 3.574 -0.607 1.00 0.00 C ATOM 151 O PHE A 12 2.893 4.340 -0.886 1.00 0.00 O ATOM 152 CB PHE A 12 3.665 2.035 -2.589 1.00 0.00 C ATOM 153 CG PHE A 12 2.944 0.943 -1.847 1.00 0.00 C ATOM 154 CD1 PHE A 12 2.013 1.245 -0.864 1.00 0.00 C ATOM 155 CD2 PHE A 12 3.203 -0.390 -2.130 1.00 0.00 C ATOM 156 CE1 PHE A 12 1.356 0.241 -0.180 1.00 0.00 C ATOM 157 CE2 PHE A 12 2.548 -1.397 -1.448 1.00 0.00 C ATOM 158 CZ PHE A 12 1.624 -1.081 -0.473 1.00 0.00 C ATOM 0 H PHE A 12 5.297 1.306 -0.498 1.00 0.00 H new ATOM 0 HA PHE A 12 5.083 3.627 -2.329 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.929 2.697 -3.046 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.241 1.590 -3.400 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.799 2.278 -0.631 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.925 -0.643 -2.892 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.633 0.490 0.583 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.759 -2.431 -1.678 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.111 -1.867 0.060 1.00 0.00 H new ATOM 168 N ASP A 13 4.178 3.305 0.648 1.00 0.00 N ATOM 169 CA ASP A 13 3.504 3.908 1.793 1.00 0.00 C ATOM 170 C ASP A 13 3.512 5.430 1.693 1.00 0.00 C ATOM 171 O ASP A 13 4.198 5.960 0.795 1.00 0.00 O ATOM 172 CB ASP A 13 4.179 3.466 3.095 1.00 0.00 C ATOM 173 CG ASP A 13 5.632 3.894 3.168 1.00 0.00 C ATOM 174 OD1 ASP A 13 6.114 4.533 2.209 1.00 0.00 O ATOM 175 OD2 ASP A 13 6.289 3.590 4.186 1.00 0.00 O ATOM 176 OXT ASP A 13 2.831 6.080 2.515 1.00 0.00 O ATOM 0 H ASP A 13 4.939 2.672 0.895 1.00 0.00 H new ATOM 0 HA ASP A 13 2.468 3.570 1.793 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.637 3.885 3.943 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.118 2.381 3.183 1.00 0.00 H new TER 181 ASP A 13