USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 84 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 ALA N :NH3+ -168:sc= 0 (180deg=-0.134) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.816 4.474 1.631 1.00 0.00 N ATOM 2 CA ALA A 1 -2.182 4.151 2.999 1.00 0.00 C ATOM 3 C ALA A 1 -3.446 3.289 2.994 1.00 0.00 C ATOM 4 O ALA A 1 -3.510 2.269 3.679 1.00 0.00 O ATOM 5 CB ALA A 1 -2.359 5.443 3.799 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.859 4.881 1.614 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.835 3.609 1.053 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.492 5.164 1.244 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.393 3.575 3.482 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.634 5.201 4.826 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.424 6.004 3.796 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.145 6.047 3.346 1.00 0.00 H new ATOM 11 N LYS A 2 -4.422 3.731 2.215 1.00 0.00 N ATOM 12 CA LYS A 2 -5.680 3.013 2.111 1.00 0.00 C ATOM 13 C LYS A 2 -5.452 1.695 1.370 1.00 0.00 C ATOM 14 O LYS A 2 -6.222 0.749 1.528 1.00 0.00 O ATOM 15 CB LYS A 2 -6.752 3.900 1.474 1.00 0.00 C ATOM 16 CG LYS A 2 -7.557 4.643 2.542 1.00 0.00 C ATOM 17 CD LYS A 2 -7.581 6.147 2.263 1.00 0.00 C ATOM 18 CE LYS A 2 -8.534 6.477 1.112 1.00 0.00 C ATOM 19 NZ LYS A 2 -8.750 7.938 1.021 1.00 0.00 N ATOM 0 H LYS A 2 -4.367 4.578 1.650 1.00 0.00 H new ATOM 0 HA LYS A 2 -6.056 2.759 3.102 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -6.282 4.619 0.803 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -7.422 3.289 0.869 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.576 4.258 2.568 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -7.122 4.459 3.524 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -7.891 6.682 3.161 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.576 6.491 2.018 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -8.123 6.105 0.174 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -9.487 5.971 1.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -9.399 8.145 0.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -9.163 8.284 1.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.840 8.414 0.853 1.00 0.00 H new ATOM 32 N PHE A 3 -4.390 1.675 0.579 1.00 0.00 N ATOM 33 CA PHE A 3 -4.051 0.488 -0.188 1.00 0.00 C ATOM 34 C PHE A 3 -3.606 -0.650 0.733 1.00 0.00 C ATOM 35 O PHE A 3 -3.738 -1.823 0.385 1.00 0.00 O ATOM 36 CB PHE A 3 -2.888 0.866 -1.108 1.00 0.00 C ATOM 37 CG PHE A 3 -3.322 1.320 -2.504 1.00 0.00 C ATOM 38 CD1 PHE A 3 -3.774 0.407 -3.404 1.00 0.00 C ATOM 39 CD2 PHE A 3 -3.254 2.635 -2.843 1.00 0.00 C ATOM 40 CE1 PHE A 3 -4.177 0.827 -4.700 1.00 0.00 C ATOM 41 CE2 PHE A 3 -3.655 3.055 -4.138 1.00 0.00 C ATOM 42 CZ PHE A 3 -4.108 2.142 -5.040 1.00 0.00 C ATOM 0 H PHE A 3 -3.753 2.461 0.452 1.00 0.00 H new ATOM 0 HA PHE A 3 -4.921 0.148 -0.750 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -2.312 1.664 -0.640 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -2.222 0.009 -1.206 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.827 -0.637 -3.134 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -2.895 3.360 -2.127 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.538 0.102 -5.415 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.601 4.099 -4.408 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.413 2.462 -6.026 1.00 0.00 H new ATOM 52 N ASP A 4 -3.088 -0.265 1.890 1.00 0.00 N ATOM 53 CA ASP A 4 -2.623 -1.239 2.863 1.00 0.00 C ATOM 54 C ASP A 4 -3.804 -1.698 3.722 1.00 0.00 C ATOM 55 O ASP A 4 -3.763 -2.775 4.315 1.00 0.00 O ATOM 56 CB ASP A 4 -1.572 -0.630 3.793 1.00 0.00 C ATOM 57 CG ASP A 4 -0.124 -0.996 3.459 1.00 0.00 C ATOM 58 OD1 ASP A 4 0.200 -2.169 3.225 1.00 0.00 O ATOM 59 OD2 ASP A 4 0.700 -0.003 3.444 1.00 0.00 O ATOM 0 H ASP A 4 -2.980 0.708 2.176 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.183 -2.075 2.320 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.672 0.455 3.768 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.785 -0.947 4.814 1.00 0.00 H new ATOM 65 N LYS A 5 -4.829 -0.859 3.761 1.00 0.00 N ATOM 66 CA LYS A 5 -6.018 -1.166 4.537 1.00 0.00 C ATOM 67 C LYS A 5 -6.841 -2.225 3.802 1.00 0.00 C ATOM 68 O LYS A 5 -7.551 -3.010 4.430 1.00 0.00 O ATOM 69 CB LYS A 5 -6.798 0.114 4.849 1.00 0.00 C ATOM 70 CG LYS A 5 -6.937 0.317 6.359 1.00 0.00 C ATOM 71 CD LYS A 5 -5.913 1.332 6.872 1.00 0.00 C ATOM 72 CE LYS A 5 -5.259 0.843 8.167 1.00 0.00 C ATOM 73 NZ LYS A 5 -3.880 0.372 7.905 1.00 0.00 N ATOM 0 H LYS A 5 -4.860 0.033 3.268 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.745 -1.589 5.504 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.288 0.971 4.409 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.787 0.062 4.393 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.944 0.662 6.592 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.799 -0.635 6.872 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.148 1.497 6.114 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.401 2.291 7.046 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.241 1.650 8.900 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.850 0.035 8.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.451 0.044 8.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.905 -0.412 7.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.315 1.153 7.515 1.00 0.00 H new ATOM 86 N PHE A 6 -6.720 -2.214 2.483 1.00 0.00 N ATOM 87 CA PHE A 6 -7.445 -3.163 1.657 1.00 0.00 C ATOM 88 C PHE A 6 -7.019 -4.600 1.971 1.00 0.00 C ATOM 89 O PHE A 6 -7.832 -5.519 1.909 1.00 0.00 O ATOM 90 CB PHE A 6 -7.096 -2.848 0.202 1.00 0.00 C ATOM 91 CG PHE A 6 -8.163 -2.031 -0.531 1.00 0.00 C ATOM 92 CD1 PHE A 6 -8.475 -0.779 -0.102 1.00 0.00 C ATOM 93 CD2 PHE A 6 -8.799 -2.558 -1.611 1.00 0.00 C ATOM 94 CE1 PHE A 6 -9.465 -0.022 -0.781 1.00 0.00 C ATOM 95 CE2 PHE A 6 -9.789 -1.801 -2.291 1.00 0.00 C ATOM 96 CZ PHE A 6 -10.101 -0.548 -1.861 1.00 0.00 C ATOM 0 H PHE A 6 -6.130 -1.562 1.966 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.515 -3.079 1.846 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.153 -2.302 0.175 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.938 -3.784 -0.334 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -7.969 -0.361 0.756 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.551 -3.552 -1.952 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -9.713 0.972 -0.440 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -10.294 -2.219 -3.149 1.00 0.00 H new ATOM 0 HZ PHE A 6 -10.854 0.028 -2.378 1.00 0.00 H new ATOM 106 N TYR A 7 -5.744 -4.746 2.301 1.00 0.00 N ATOM 107 CA TYR A 7 -5.200 -6.054 2.625 1.00 0.00 C ATOM 108 C TYR A 7 -5.649 -6.504 4.017 1.00 0.00 C ATOM 109 O TYR A 7 -5.716 -7.701 4.295 1.00 0.00 O ATOM 110 CB TYR A 7 -3.679 -5.891 2.619 1.00 0.00 C ATOM 111 CG TYR A 7 -2.913 -7.210 2.740 1.00 0.00 C ATOM 112 CD1 TYR A 7 -2.890 -8.094 1.681 1.00 0.00 C ATOM 113 CD2 TYR A 7 -2.243 -7.514 3.908 1.00 0.00 C ATOM 114 CE1 TYR A 7 -2.169 -9.335 1.796 1.00 0.00 C ATOM 115 CE2 TYR A 7 -1.520 -8.754 4.022 1.00 0.00 C ATOM 116 CZ TYR A 7 -1.520 -9.605 2.960 1.00 0.00 C ATOM 117 OH TYR A 7 -0.837 -10.776 3.067 1.00 0.00 O ATOM 0 H TYR A 7 -5.072 -3.980 2.351 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.542 -6.801 1.909 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -3.381 -5.392 1.697 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.390 -5.238 3.442 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.412 -7.855 0.766 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -2.261 -6.822 4.737 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.144 -10.036 0.975 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.990 -9.003 4.929 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.422 -10.833 3.953 1.00 0.00 H new ATOM 127 N GLY A 8 -5.943 -5.522 4.856 1.00 0.00 N ATOM 128 CA GLY A 8 -6.382 -5.802 6.212 1.00 0.00 C ATOM 129 C GLY A 8 -7.840 -6.267 6.231 1.00 0.00 C ATOM 130 O GLY A 8 -8.246 -7.012 7.122 1.00 0.00 O ATOM 0 H GLY A 8 -5.886 -4.531 4.623 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.746 -6.570 6.653 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.274 -4.907 6.825 1.00 0.00 H new ATOM 134 N LEU A 9 -8.587 -5.806 5.239 1.00 0.00 N ATOM 135 CA LEU A 9 -9.991 -6.164 5.131 1.00 0.00 C ATOM 136 C LEU A 9 -10.117 -7.496 4.388 1.00 0.00 C ATOM 137 O LEU A 9 -11.132 -8.181 4.504 1.00 0.00 O ATOM 138 CB LEU A 9 -10.787 -5.026 4.490 1.00 0.00 C ATOM 139 CG LEU A 9 -10.738 -3.681 5.219 1.00 0.00 C ATOM 140 CD1 LEU A 9 -10.649 -2.521 4.224 1.00 0.00 C ATOM 141 CD2 LEU A 9 -11.926 -3.529 6.170 1.00 0.00 C ATOM 0 H LEU A 9 -8.247 -5.188 4.503 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.424 -6.307 6.121 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.421 -4.880 3.474 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -11.829 -5.337 4.412 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.834 -3.655 5.827 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.616 -1.577 4.768 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.746 -2.626 3.623 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -11.522 -2.533 3.572 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -11.867 -2.565 6.675 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -12.855 -3.585 5.603 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -11.904 -4.328 6.911 1.00 0.00 H new ATOM 153 N MET A 10 -9.072 -7.823 3.643 1.00 0.00 N ATOM 154 CA MET A 10 -9.053 -9.061 2.882 1.00 0.00 C ATOM 155 C MET A 10 -8.739 -10.255 3.785 1.00 0.00 C ATOM 156 O MET A 10 -7.867 -10.173 4.648 1.00 0.00 O ATOM 157 CB MET A 10 -7.998 -8.965 1.777 1.00 0.00 C ATOM 158 CG MET A 10 -8.546 -8.215 0.561 1.00 0.00 C ATOM 159 SD MET A 10 -9.159 -9.377 -0.648 1.00 0.00 S ATOM 160 CE MET A 10 -10.761 -8.664 -0.979 1.00 0.00 C ATOM 0 H MET A 10 -8.232 -7.252 3.550 1.00 0.00 H new ATOM 0 HA MET A 10 -10.039 -9.211 2.443 1.00 0.00 H new ATOM 0 HB2 MET A 10 -7.114 -8.453 2.157 1.00 0.00 H new ATOM 0 HB3 MET A 10 -7.684 -9.966 1.481 1.00 0.00 H new ATOM 0 HG2 MET A 10 -9.346 -7.542 0.869 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.763 -7.598 0.120 1.00 0.00 H new ATOM 0 HE1 MET A 10 -11.283 -9.270 -1.719 1.00 0.00 H new ATOM 0 HE2 MET A 10 -11.343 -8.635 -0.058 1.00 0.00 H new ATOM 0 HE3 MET A 10 -10.636 -7.651 -1.362 1.00 0.00 H new TER 170 MET A 10