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+ -135:sc= -0.048 (180deg=-0.397) USER MOD Single : A 7 MET CE :methyl -121:sc= -0.121 (180deg=-3.15!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -8.089 8.364 -1.658 1.00 0.00 N ATOM 2 CA GLU A 1 -7.121 7.273 -1.945 1.00 0.00 C ATOM 3 C GLU A 1 -7.394 6.050 -1.077 1.00 0.00 C ATOM 4 O GLU A 1 -7.734 6.175 0.100 1.00 0.00 O ATOM 5 CB GLU A 1 -5.707 7.798 -1.687 1.00 0.00 C ATOM 6 CG GLU A 1 -5.333 8.996 -2.546 1.00 0.00 C ATOM 7 CD GLU A 1 -5.342 8.685 -4.031 1.00 0.00 C ATOM 8 OE1 GLU A 1 -5.620 7.521 -4.394 1.00 0.00 O ATOM 9 OE2 GLU A 1 -5.066 9.603 -4.831 1.00 0.00 O ATOM 0 H1 GLU A 1 -8.433 8.768 -2.553 1.00 0.00 H new ATOM 0 H2 GLU A 1 -8.893 7.982 -1.119 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.620 9.106 -1.101 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.226 6.966 -2.986 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -5.617 8.074 -0.636 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -4.992 6.995 -1.868 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -6.029 9.811 -2.347 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -4.341 9.346 -2.260 1.00 0.00 H new ATOM 18 N GLU A 2 -7.244 4.868 -1.664 1.00 0.00 N ATOM 19 CA GLU A 2 -7.475 3.623 -0.944 1.00 0.00 C ATOM 20 C GLU A 2 -6.350 2.628 -1.208 1.00 0.00 C ATOM 21 O GLU A 2 -5.388 2.936 -1.911 1.00 0.00 O ATOM 22 CB GLU A 2 -8.821 3.002 -1.341 1.00 0.00 C ATOM 23 CG GLU A 2 -10.026 3.883 -1.039 1.00 0.00 C ATOM 24 CD GLU A 2 -10.111 5.109 -1.933 1.00 0.00 C ATOM 25 OE1 GLU A 2 -9.299 5.222 -2.873 1.00 0.00 O ATOM 26 OE2 GLU A 2 -11.011 5.945 -1.704 1.00 0.00 O ATOM 0 H GLU A 2 -6.963 4.747 -2.637 1.00 0.00 H new ATOM 0 HA GLU A 2 -7.497 3.856 0.121 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -8.806 2.779 -2.408 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -8.939 2.052 -0.819 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -10.936 3.294 -1.153 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -9.982 4.203 0.002 1.00 0.00 H new ATOM 33 N ALA A 3 -6.478 1.433 -0.641 1.00 0.00 N ATOM 34 CA ALA A 3 -5.472 0.392 -0.815 1.00 0.00 C ATOM 35 C ALA A 3 -5.913 -0.913 -0.160 1.00 0.00 C ATOM 36 O ALA A 3 -5.381 -1.309 0.877 1.00 0.00 O ATOM 37 CB ALA A 3 -4.137 0.849 -0.245 1.00 0.00 C ATOM 0 H ALA A 3 -7.269 1.161 -0.057 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.354 0.208 -1.883 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -3.395 0.062 -0.381 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -3.810 1.751 -0.763 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -4.249 1.062 0.818 1.00 0.00 H new ATOM 43 N ASP A 4 -6.888 -1.576 -0.773 1.00 0.00 N ATOM 44 CA ASP A 4 -7.401 -2.836 -0.250 1.00 0.00 C ATOM 45 C ASP A 4 -6.296 -3.887 -0.184 1.00 0.00 C ATOM 46 O ASP A 4 -6.308 -4.761 0.683 1.00 0.00 O ATOM 47 CB ASP A 4 -8.553 -3.343 -1.121 1.00 0.00 C ATOM 48 CG ASP A 4 -9.137 -4.647 -0.612 1.00 0.00 C ATOM 49 OD1 ASP A 4 -9.625 -4.669 0.538 1.00 0.00 O ATOM 50 OD2 ASP A 4 -9.108 -5.644 -1.362 1.00 0.00 O ATOM 0 H ASP A 4 -7.338 -1.261 -1.632 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.770 -2.659 0.760 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.337 -2.587 -1.156 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.198 -3.482 -2.142 1.00 0.00 H new ATOM 55 N ASP A 5 -5.342 -3.793 -1.104 1.00 0.00 N ATOM 56 CA ASP A 5 -4.229 -4.735 -1.150 1.00 0.00 C ATOM 57 C ASP A 5 -3.422 -4.685 0.143 1.00 0.00 C ATOM 58 O ASP A 5 -2.987 -3.617 0.575 1.00 0.00 O ATOM 59 CB ASP A 5 -3.323 -4.427 -2.345 1.00 0.00 C ATOM 60 CG ASP A 5 -2.154 -5.389 -2.454 1.00 0.00 C ATOM 61 OD1 ASP A 5 -2.048 -6.297 -1.601 1.00 0.00 O ATOM 62 OD2 ASP A 5 -1.345 -5.235 -3.393 1.00 0.00 O ATOM 0 H ASP A 5 -5.317 -3.075 -1.828 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.638 -5.739 -1.263 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.910 -4.469 -3.262 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.944 -3.409 -2.256 1.00 0.00 H new ATOM 67 N ASP A 6 -3.227 -5.847 0.758 1.00 0.00 N ATOM 68 CA ASP A 6 -2.476 -5.942 1.997 1.00 0.00 C ATOM 69 C ASP A 6 -1.050 -5.434 1.815 1.00 0.00 C ATOM 70 O ASP A 6 -0.165 -6.179 1.394 1.00 0.00 O ATOM 71 CB ASP A 6 -2.461 -7.391 2.474 1.00 0.00 C ATOM 72 CG ASP A 6 -3.855 -7.930 2.733 1.00 0.00 C ATOM 73 OD1 ASP A 6 -4.563 -7.359 3.588 1.00 0.00 O ATOM 74 OD2 ASP A 6 -4.238 -8.922 2.078 1.00 0.00 O ATOM 0 H ASP A 6 -3.582 -6.739 0.413 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.962 -5.316 2.746 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.968 -8.012 1.726 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.871 -7.464 3.388 1.00 0.00 H new ATOM 79 N MET A 7 -0.834 -4.163 2.133 1.00 0.00 N ATOM 80 CA MET A 7 0.485 -3.555 2.004 1.00 0.00 C ATOM 81 C MET A 7 0.476 -2.118 2.515 1.00 0.00 C ATOM 82 O MET A 7 -0.559 -1.452 2.505 1.00 0.00 O ATOM 83 CB MET A 7 0.944 -3.587 0.545 1.00 0.00 C ATOM 84 CG MET A 7 0.017 -2.838 -0.400 1.00 0.00 C ATOM 85 SD MET A 7 0.581 -2.891 -2.112 1.00 0.00 S ATOM 86 CE MET A 7 -0.703 -1.941 -2.920 1.00 0.00 C ATOM 0 H MET A 7 -1.556 -3.533 2.482 1.00 0.00 H new ATOM 0 HA MET A 7 1.183 -4.132 2.610 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.943 -3.157 0.477 1.00 0.00 H new ATOM 0 HB3 MET A 7 1.021 -4.624 0.219 1.00 0.00 H new ATOM 0 HG2 MET A 7 -0.983 -3.267 -0.337 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.061 -1.799 -0.079 1.00 0.00 H new ATOM 0 HE1 MET A 7 -1.186 -2.555 -3.680 1.00 0.00 H new ATOM 0 HE2 MET A 7 -1.442 -1.627 -2.183 1.00 0.00 H new ATOM 0 HE3 MET A 7 -0.263 -1.061 -3.390 1.00 0.00 H new ATOM 96 N GLY A 8 1.635 -1.648 2.964 1.00 0.00 N ATOM 97 CA GLY A 8 1.738 -0.293 3.473 1.00 0.00 C ATOM 98 C GLY A 8 2.982 -0.082 4.313 1.00 0.00 C ATOM 99 O GLY A 8 2.899 0.054 5.534 1.00 0.00 O ATOM 0 H GLY A 8 2.504 -2.181 2.985 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.745 0.406 2.637 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.856 -0.065 4.072 1.00 0.00 H new ATOM 103 N PHE A 9 4.138 -0.055 3.658 1.00 0.00 N ATOM 104 CA PHE A 9 5.401 0.138 4.346 1.00 0.00 C ATOM 105 C PHE A 9 6.442 0.736 3.395 1.00 0.00 C ATOM 106 O PHE A 9 6.093 1.529 2.519 1.00 0.00 O ATOM 107 CB PHE A 9 5.858 -1.190 4.969 1.00 0.00 C ATOM 108 CG PHE A 9 5.933 -2.349 4.008 1.00 0.00 C ATOM 109 CD1 PHE A 9 6.892 -2.399 3.007 1.00 0.00 C ATOM 110 CD2 PHE A 9 5.029 -3.395 4.112 1.00 0.00 C ATOM 111 CE1 PHE A 9 6.947 -3.469 2.133 1.00 0.00 C ATOM 112 CE2 PHE A 9 5.079 -4.467 3.240 1.00 0.00 C ATOM 113 CZ PHE A 9 6.040 -4.503 2.250 1.00 0.00 C ATOM 0 H PHE A 9 4.222 -0.165 2.647 1.00 0.00 H new ATOM 0 HA PHE A 9 5.275 0.853 5.159 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.841 -1.045 5.418 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.174 -1.450 5.777 1.00 0.00 H new ATOM 0 HD1 PHE A 9 7.604 -1.593 2.909 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.275 -3.372 4.885 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.700 -3.496 1.359 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.368 -5.274 3.333 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.082 -5.339 1.568 1.00 0.00 H new ATOM 123 N GLY A 10 7.710 0.382 3.567 1.00 0.00 N ATOM 124 CA GLY A 10 8.750 0.927 2.712 1.00 0.00 C ATOM 125 C GLY A 10 8.581 0.611 1.232 1.00 0.00 C ATOM 126 O GLY A 10 9.397 1.035 0.415 1.00 0.00 O ATOM 0 H GLY A 10 8.037 -0.270 4.280 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.777 2.009 2.839 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.714 0.543 3.045 1.00 0.00 H new ATOM 130 N LEU A 11 7.531 -0.126 0.871 1.00 0.00 N ATOM 131 CA LEU A 11 7.295 -0.470 -0.526 1.00 0.00 C ATOM 132 C LEU A 11 6.939 0.777 -1.324 1.00 0.00 C ATOM 133 O LEU A 11 7.370 0.946 -2.464 1.00 0.00 O ATOM 134 CB LEU A 11 6.178 -1.517 -0.635 1.00 0.00 C ATOM 135 CG LEU A 11 5.918 -2.074 -2.041 1.00 0.00 C ATOM 136 CD1 LEU A 11 4.945 -3.242 -1.983 1.00 0.00 C ATOM 137 CD2 LEU A 11 5.410 -0.995 -2.986 1.00 0.00 C ATOM 0 H LEU A 11 6.837 -0.493 1.522 1.00 0.00 H new ATOM 0 HA LEU A 11 8.209 -0.896 -0.941 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.421 -2.349 0.026 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.254 -1.074 -0.264 1.00 0.00 H new ATOM 0 HG LEU A 11 6.868 -2.434 -2.435 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.774 -3.623 -2.990 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.364 -4.034 -1.362 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.000 -2.907 -1.556 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.237 -1.427 -3.972 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.477 -0.584 -2.601 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.152 -0.200 -3.063 1.00 0.00 H new ATOM 148 N PHE A 12 6.152 1.649 -0.709 1.00 0.00 N ATOM 149 CA PHE A 12 5.732 2.891 -1.350 1.00 0.00 C ATOM 150 C PHE A 12 5.591 4.021 -0.332 1.00 0.00 C ATOM 151 O PHE A 12 4.918 5.019 -0.591 1.00 0.00 O ATOM 152 CB PHE A 12 4.411 2.682 -2.100 1.00 0.00 C ATOM 153 CG PHE A 12 3.295 2.143 -1.246 1.00 0.00 C ATOM 154 CD1 PHE A 12 2.811 2.862 -0.161 1.00 0.00 C ATOM 155 CD2 PHE A 12 2.727 0.911 -1.531 1.00 0.00 C ATOM 156 CE1 PHE A 12 1.786 2.360 0.619 1.00 0.00 C ATOM 157 CE2 PHE A 12 1.702 0.406 -0.754 1.00 0.00 C ATOM 158 CZ PHE A 12 1.231 1.131 0.322 1.00 0.00 C ATOM 0 H PHE A 12 5.790 1.520 0.236 1.00 0.00 H new ATOM 0 HA PHE A 12 6.504 3.178 -2.064 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.097 3.632 -2.531 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.582 1.996 -2.930 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.240 3.824 0.076 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.090 0.338 -2.371 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.419 2.929 1.461 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.270 -0.555 -0.988 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.430 0.738 0.930 1.00 0.00 H new ATOM 168 N ASP A 13 6.232 3.862 0.824 1.00 0.00 N ATOM 169 CA ASP A 13 6.176 4.872 1.878 1.00 0.00 C ATOM 170 C ASP A 13 6.524 6.256 1.332 1.00 0.00 C ATOM 171 O ASP A 13 7.183 6.324 0.274 1.00 0.00 O ATOM 172 CB ASP A 13 7.132 4.508 3.015 1.00 0.00 C ATOM 173 CG ASP A 13 8.578 4.446 2.558 1.00 0.00 C ATOM 174 OD1 ASP A 13 8.835 4.685 1.360 1.00 0.00 O ATOM 175 OD2 ASP A 13 9.453 4.157 3.402 1.00 0.00 O ATOM 176 OXT ASP A 13 6.133 7.257 1.968 1.00 0.00 O ATOM 0 H ASP A 13 6.796 3.044 1.054 1.00 0.00 H new ATOM 0 HA ASP A 13 5.156 4.899 2.262 1.00 0.00 H new ATOM 0 HB2 ASP A 13 7.038 5.243 3.815 1.00 0.00 H new ATOM 0 HB3 ASP A 13 6.844 3.543 3.433 1.00 0.00 H new TER 181 ASP A 13