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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 11:sc= 0.746 USER MOD Single : A 7 MET CE :methyl -170:sc= 0 (180deg=-0.118) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.102 2.383 4.013 1.00 0.00 N ATOM 2 CA GLU A 1 -6.683 1.257 3.137 1.00 0.00 C ATOM 3 C GLU A 1 -6.463 1.752 1.704 1.00 0.00 C ATOM 4 O GLU A 1 -7.302 2.480 1.159 1.00 0.00 O ATOM 5 CB GLU A 1 -7.778 0.175 3.194 1.00 0.00 C ATOM 6 CG GLU A 1 -7.401 -1.154 2.539 1.00 0.00 C ATOM 7 CD GLU A 1 -8.511 -2.187 2.620 1.00 0.00 C ATOM 8 OE1 GLU A 1 -9.604 -1.933 2.069 1.00 0.00 O ATOM 9 OE2 GLU A 1 -8.286 -3.251 3.234 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.248 2.034 4.982 1.00 0.00 H new ATOM 0 H2 GLU A 1 -6.362 3.114 4.016 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.989 2.790 3.655 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.738 0.836 3.481 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -8.033 -0.010 4.238 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -8.676 0.561 2.710 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -7.149 -0.979 1.493 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -6.507 -1.550 3.020 1.00 0.00 H new ATOM 18 N GLU A 2 -5.330 1.344 1.115 1.00 0.00 N ATOM 19 CA GLU A 2 -4.968 1.726 -0.252 1.00 0.00 C ATOM 20 C GLU A 2 -4.877 0.500 -1.165 1.00 0.00 C ATOM 21 O GLU A 2 -5.709 0.338 -2.065 1.00 0.00 O ATOM 22 CB GLU A 2 -3.644 2.512 -0.256 1.00 0.00 C ATOM 23 CG GLU A 2 -3.703 3.882 0.432 1.00 0.00 C ATOM 24 CD GLU A 2 -3.829 3.818 1.951 1.00 0.00 C ATOM 25 OE1 GLU A 2 -2.909 3.279 2.601 1.00 0.00 O ATOM 26 OE2 GLU A 2 -4.846 4.308 2.484 1.00 0.00 O ATOM 0 H GLU A 2 -4.644 0.743 1.572 1.00 0.00 H new ATOM 0 HA GLU A 2 -5.755 2.371 -0.643 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -2.879 1.909 0.233 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -3.326 2.654 -1.289 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -2.803 4.442 0.177 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -4.550 4.440 0.032 1.00 0.00 H new ATOM 33 N SER A 3 -3.861 -0.369 -0.922 1.00 0.00 N ATOM 34 CA SER A 3 -3.625 -1.613 -1.700 1.00 0.00 C ATOM 35 C SER A 3 -3.520 -1.374 -3.214 1.00 0.00 C ATOM 36 O SER A 3 -3.473 -2.334 -3.996 1.00 0.00 O ATOM 37 CB SER A 3 -4.702 -2.665 -1.400 1.00 0.00 C ATOM 38 OG SER A 3 -5.998 -2.175 -1.694 1.00 0.00 O ATOM 0 H SER A 3 -3.179 -0.225 -0.177 1.00 0.00 H new ATOM 0 HA SER A 3 -2.655 -1.989 -1.374 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.509 -3.563 -1.987 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.649 -2.953 -0.350 1.00 0.00 H new ATOM 0 HG SER A 3 -5.925 -1.334 -2.191 1.00 0.00 H new ATOM 44 N ASP A 4 -3.449 -0.092 -3.616 1.00 0.00 N ATOM 45 CA ASP A 4 -3.313 0.278 -5.030 1.00 0.00 C ATOM 46 C ASP A 4 -1.862 0.076 -5.475 1.00 0.00 C ATOM 47 O ASP A 4 -1.504 0.332 -6.632 1.00 0.00 O ATOM 48 CB ASP A 4 -3.776 1.731 -5.266 1.00 0.00 C ATOM 49 CG ASP A 4 -3.028 2.764 -4.430 1.00 0.00 C ATOM 50 OD1 ASP A 4 -3.111 2.703 -3.186 1.00 0.00 O ATOM 51 OD2 ASP A 4 -2.357 3.633 -5.027 1.00 0.00 O ATOM 0 H ASP A 4 -3.484 0.703 -2.978 1.00 0.00 H new ATOM 0 HA ASP A 4 -3.955 -0.367 -5.631 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.652 1.974 -6.321 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -4.841 1.802 -5.045 1.00 0.00 H new ATOM 56 N ASP A 5 -1.052 -0.401 -4.516 1.00 0.00 N ATOM 57 CA ASP A 5 0.369 -0.673 -4.730 1.00 0.00 C ATOM 58 C ASP A 5 0.709 -2.086 -4.257 1.00 0.00 C ATOM 59 O ASP A 5 1.096 -2.940 -5.063 1.00 0.00 O ATOM 60 CB ASP A 5 1.222 0.361 -3.982 1.00 0.00 C ATOM 61 CG ASP A 5 0.989 1.783 -4.469 1.00 0.00 C ATOM 62 OD1 ASP A 5 1.277 2.069 -5.654 1.00 0.00 O ATOM 63 OD2 ASP A 5 0.516 2.613 -3.665 1.00 0.00 O ATOM 0 H ASP A 5 -1.370 -0.608 -3.569 1.00 0.00 H new ATOM 0 HA ASP A 5 0.588 -0.600 -5.795 1.00 0.00 H new ATOM 0 HB2 ASP A 5 0.999 0.306 -2.916 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.276 0.110 -4.101 1.00 0.00 H new ATOM 68 N ASP A 6 0.543 -2.313 -2.941 1.00 0.00 N ATOM 69 CA ASP A 6 0.802 -3.608 -2.309 1.00 0.00 C ATOM 70 C ASP A 6 -0.201 -3.866 -1.187 1.00 0.00 C ATOM 71 O ASP A 6 -0.934 -4.862 -1.211 1.00 0.00 O ATOM 72 CB ASP A 6 2.252 -3.683 -1.780 1.00 0.00 C ATOM 73 CG ASP A 6 2.626 -2.537 -0.844 1.00 0.00 C ATOM 74 OD1 ASP A 6 2.620 -1.369 -1.294 1.00 0.00 O ATOM 75 OD2 ASP A 6 2.921 -2.812 0.337 1.00 0.00 O ATOM 0 H ASP A 6 0.224 -1.597 -2.289 1.00 0.00 H new ATOM 0 HA ASP A 6 0.680 -4.386 -3.062 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.389 -4.628 -1.255 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.938 -3.687 -2.627 1.00 0.00 H new ATOM 80 N MET A 7 -0.217 -2.943 -0.215 1.00 0.00 N ATOM 81 CA MET A 7 -1.114 -3.010 0.945 1.00 0.00 C ATOM 82 C MET A 7 -1.694 -1.631 1.260 1.00 0.00 C ATOM 83 O MET A 7 -1.536 -0.693 0.472 1.00 0.00 O ATOM 84 CB MET A 7 -0.371 -3.546 2.178 1.00 0.00 C ATOM 85 CG MET A 7 0.163 -4.970 2.028 1.00 0.00 C ATOM 86 SD MET A 7 -1.130 -6.219 1.793 1.00 0.00 S ATOM 87 CE MET A 7 -1.961 -6.212 3.384 1.00 0.00 C ATOM 0 H MET A 7 0.394 -2.127 -0.212 1.00 0.00 H new ATOM 0 HA MET A 7 -1.928 -3.691 0.696 1.00 0.00 H new ATOM 0 HB2 MET A 7 0.463 -2.881 2.401 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.044 -3.512 3.035 1.00 0.00 H new ATOM 0 HG2 MET A 7 0.846 -5.004 1.179 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.744 -5.225 2.914 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.655 -7.051 3.436 1.00 0.00 H new ATOM 0 HE2 MET A 7 -1.222 -6.302 4.181 1.00 0.00 H new ATOM 0 HE3 MET A 7 -2.511 -5.279 3.503 1.00 0.00 H new ATOM 97 N GLY A 8 -2.355 -1.518 2.427 1.00 0.00 N ATOM 98 CA GLY A 8 -2.950 -0.257 2.857 1.00 0.00 C ATOM 99 C GLY A 8 -1.937 0.679 3.494 1.00 0.00 C ATOM 100 O GLY A 8 -2.297 1.513 4.333 1.00 0.00 O ATOM 0 H GLY A 8 -2.486 -2.289 3.082 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.406 0.237 1.999 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.749 -0.461 3.570 1.00 0.00 H new ATOM 104 N PHE A 9 -0.668 0.526 3.083 1.00 0.00 N ATOM 105 CA PHE A 9 0.439 1.332 3.578 1.00 0.00 C ATOM 106 C PHE A 9 0.623 2.596 2.726 1.00 0.00 C ATOM 107 O PHE A 9 -0.088 3.585 2.934 1.00 0.00 O ATOM 108 CB PHE A 9 1.708 0.461 3.597 1.00 0.00 C ATOM 109 CG PHE A 9 1.699 -0.683 4.600 1.00 0.00 C ATOM 110 CD1 PHE A 9 0.611 -1.545 4.734 1.00 0.00 C ATOM 111 CD2 PHE A 9 2.801 -0.890 5.408 1.00 0.00 C ATOM 112 CE1 PHE A 9 0.634 -2.579 5.651 1.00 0.00 C ATOM 113 CE2 PHE A 9 2.828 -1.923 6.328 1.00 0.00 C ATOM 114 CZ PHE A 9 1.743 -2.767 6.449 1.00 0.00 C ATOM 0 H PHE A 9 -0.388 -0.169 2.391 1.00 0.00 H new ATOM 0 HA PHE A 9 0.228 1.672 4.592 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.859 0.047 2.600 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.564 1.101 3.809 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.261 -1.403 4.113 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.655 -0.235 5.320 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.216 -3.239 5.743 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.698 -2.069 6.951 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.762 -3.573 7.167 1.00 0.00 H new ATOM 124 N GLY A 10 1.563 2.557 1.770 1.00 0.00 N ATOM 125 CA GLY A 10 1.805 3.706 0.904 1.00 0.00 C ATOM 126 C GLY A 10 2.966 3.493 -0.048 1.00 0.00 C ATOM 127 O GLY A 10 4.095 3.903 0.249 1.00 0.00 O ATOM 0 H GLY A 10 2.158 1.750 1.583 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.904 3.917 0.328 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.003 4.583 1.520 1.00 0.00 H new ATOM 131 N LEU A 11 2.681 2.857 -1.207 1.00 0.00 N ATOM 132 CA LEU A 11 3.677 2.567 -2.265 1.00 0.00 C ATOM 133 C LEU A 11 4.889 1.761 -1.746 1.00 0.00 C ATOM 134 O LEU A 11 6.050 2.102 -2.020 1.00 0.00 O ATOM 135 CB LEU A 11 4.124 3.884 -2.939 1.00 0.00 C ATOM 136 CG LEU A 11 3.043 4.651 -3.738 1.00 0.00 C ATOM 137 CD1 LEU A 11 1.923 5.194 -2.846 1.00 0.00 C ATOM 138 CD2 LEU A 11 3.682 5.787 -4.505 1.00 0.00 C ATOM 0 H LEU A 11 1.744 2.527 -1.437 1.00 0.00 H new ATOM 0 HA LEU A 11 3.192 1.931 -3.006 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.513 4.548 -2.167 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.951 3.659 -3.612 1.00 0.00 H new ATOM 0 HG LEU A 11 2.589 3.940 -4.428 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.193 5.723 -3.459 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.434 4.367 -2.332 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.344 5.880 -2.111 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.916 6.323 -5.066 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.166 6.470 -3.807 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.424 5.387 -5.196 1.00 0.00 H new ATOM 149 N PHE A 12 4.590 0.678 -1.007 1.00 0.00 N ATOM 150 CA PHE A 12 5.611 -0.214 -0.445 1.00 0.00 C ATOM 151 C PHE A 12 5.937 -1.357 -1.412 1.00 0.00 C ATOM 152 O PHE A 12 6.693 -2.278 -1.071 1.00 0.00 O ATOM 153 CB PHE A 12 5.124 -0.771 0.909 1.00 0.00 C ATOM 154 CG PHE A 12 5.054 0.241 2.038 1.00 0.00 C ATOM 155 CD1 PHE A 12 4.519 1.510 1.861 1.00 0.00 C ATOM 156 CD2 PHE A 12 5.532 -0.096 3.288 1.00 0.00 C ATOM 157 CE1 PHE A 12 4.467 2.415 2.902 1.00 0.00 C ATOM 158 CE2 PHE A 12 5.483 0.802 4.338 1.00 0.00 C ATOM 159 CZ PHE A 12 4.951 2.061 4.144 1.00 0.00 C ATOM 0 H PHE A 12 3.634 0.400 -0.785 1.00 0.00 H new ATOM 0 HA PHE A 12 6.526 0.358 -0.289 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.134 -1.205 0.770 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.788 -1.581 1.210 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.137 1.794 0.892 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.952 -1.078 3.449 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.048 3.398 2.744 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.861 0.519 5.309 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.914 2.766 4.961 1.00 0.00 H new ATOM 169 N ASP A 13 5.361 -1.274 -2.622 1.00 0.00 N ATOM 170 CA ASP A 13 5.569 -2.278 -3.670 1.00 0.00 C ATOM 171 C ASP A 13 6.706 -1.846 -4.602 1.00 0.00 C ATOM 172 O ASP A 13 6.688 -0.683 -5.055 1.00 0.00 O ATOM 173 CB ASP A 13 4.264 -2.487 -4.464 1.00 0.00 C ATOM 174 CG ASP A 13 4.324 -3.647 -5.453 1.00 0.00 C ATOM 175 OD1 ASP A 13 4.499 -4.805 -5.013 1.00 0.00 O ATOM 176 OD2 ASP A 13 4.192 -3.393 -6.670 1.00 0.00 O ATOM 177 OXT ASP A 13 7.602 -2.675 -4.866 1.00 0.00 O ATOM 0 H ASP A 13 4.742 -0.512 -2.897 1.00 0.00 H new ATOM 0 HA ASP A 13 5.849 -3.223 -3.205 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.447 -2.661 -3.763 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.029 -1.571 -5.006 1.00 0.00 H new TER 182 ASP A 13