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 12:sc= 0.675 USER MOD Single : A 7 MET CE :methyl -171:sc= 0 (180deg=-0.109) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.860 1.089 5.094 1.00 0.00 N ATOM 2 CA GLU A 1 -6.815 0.237 3.879 1.00 0.00 C ATOM 3 C GLU A 1 -6.678 1.107 2.624 1.00 0.00 C ATOM 4 O GLU A 1 -7.433 2.071 2.447 1.00 0.00 O ATOM 5 CB GLU A 1 -8.103 -0.606 3.837 1.00 0.00 C ATOM 6 CG GLU A 1 -8.114 -1.711 2.779 1.00 0.00 C ATOM 7 CD GLU A 1 -9.403 -2.513 2.778 1.00 0.00 C ATOM 8 OE1 GLU A 1 -10.476 -1.918 2.535 1.00 0.00 O ATOM 9 OE2 GLU A 1 -9.339 -3.736 3.017 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.953 0.487 5.937 1.00 0.00 H new ATOM 0 H2 GLU A 1 -5.984 1.645 5.161 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.675 1.733 5.037 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.949 -0.424 3.910 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -8.256 -1.059 4.817 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -8.949 0.058 3.657 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -7.968 -1.266 1.795 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -7.274 -2.383 2.954 1.00 0.00 H new ATOM 18 N GLU A 2 -5.710 0.747 1.768 1.00 0.00 N ATOM 19 CA GLU A 2 -5.448 1.472 0.521 1.00 0.00 C ATOM 20 C GLU A 2 -5.474 0.519 -0.676 1.00 0.00 C ATOM 21 O GLU A 2 -6.384 0.595 -1.508 1.00 0.00 O ATOM 22 CB GLU A 2 -4.104 2.207 0.603 1.00 0.00 C ATOM 23 CG GLU A 2 -4.052 3.266 1.696 1.00 0.00 C ATOM 24 CD GLU A 2 -2.723 3.999 1.748 1.00 0.00 C ATOM 25 OE1 GLU A 2 -2.360 4.650 0.744 1.00 0.00 O ATOM 26 OE2 GLU A 2 -2.046 3.921 2.794 1.00 0.00 O ATOM 0 H GLU A 2 -5.092 -0.050 1.921 1.00 0.00 H new ATOM 0 HA GLU A 2 -6.236 2.211 0.380 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -3.312 1.479 0.777 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -3.899 2.679 -0.358 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -4.853 3.988 1.534 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -4.239 2.794 2.661 1.00 0.00 H new ATOM 33 N SER A 3 -4.467 -0.390 -0.746 1.00 0.00 N ATOM 34 CA SER A 3 -4.330 -1.404 -1.823 1.00 0.00 C ATOM 35 C SER A 3 -4.307 -0.794 -3.230 1.00 0.00 C ATOM 36 O SER A 3 -4.364 -1.525 -4.231 1.00 0.00 O ATOM 37 CB SER A 3 -5.426 -2.476 -1.721 1.00 0.00 C ATOM 38 OG SER A 3 -6.718 -1.901 -1.801 1.00 0.00 O ATOM 0 H SER A 3 -3.722 -0.440 -0.051 1.00 0.00 H new ATOM 0 HA SER A 3 -3.359 -1.874 -1.668 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.300 -3.205 -2.521 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.323 -3.015 -0.779 1.00 0.00 H new ATOM 0 HG SER A 3 -6.643 -0.968 -2.090 1.00 0.00 H new ATOM 44 N ASP A 4 -4.184 0.543 -3.298 1.00 0.00 N ATOM 45 CA ASP A 4 -4.112 1.257 -4.580 1.00 0.00 C ATOM 46 C ASP A 4 -2.720 1.072 -5.190 1.00 0.00 C ATOM 47 O ASP A 4 -2.432 1.562 -6.290 1.00 0.00 O ATOM 48 CB ASP A 4 -4.450 2.752 -4.395 1.00 0.00 C ATOM 49 CG ASP A 4 -3.551 3.470 -3.394 1.00 0.00 C ATOM 50 OD1 ASP A 4 -3.554 3.090 -2.204 1.00 0.00 O ATOM 51 OD2 ASP A 4 -2.844 4.414 -3.806 1.00 0.00 O ATOM 0 H ASP A 4 -4.133 1.149 -2.479 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.851 0.840 -5.264 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -4.375 3.253 -5.360 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -5.486 2.842 -4.068 1.00 0.00 H new ATOM 56 N ASP A 5 -1.880 0.344 -4.438 1.00 0.00 N ATOM 57 CA ASP A 5 -0.506 0.039 -4.832 1.00 0.00 C ATOM 58 C ASP A 5 -0.243 -1.463 -4.712 1.00 0.00 C ATOM 59 O ASP A 5 -0.088 -2.154 -5.726 1.00 0.00 O ATOM 60 CB ASP A 5 0.473 0.828 -3.951 1.00 0.00 C ATOM 61 CG ASP A 5 0.312 2.334 -4.091 1.00 0.00 C ATOM 62 OD1 ASP A 5 0.539 2.862 -5.203 1.00 0.00 O ATOM 63 OD2 ASP A 5 -0.043 2.985 -3.086 1.00 0.00 O ATOM 0 H ASP A 5 -2.142 -0.050 -3.534 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.359 0.332 -5.872 1.00 0.00 H new ATOM 0 HB2 ASP A 5 0.324 0.547 -2.909 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.494 0.551 -4.213 1.00 0.00 H new ATOM 68 N ASP A 6 -0.211 -1.950 -3.457 1.00 0.00 N ATOM 69 CA ASP A 6 0.012 -3.363 -3.142 1.00 0.00 C ATOM 70 C ASP A 6 -0.781 -3.755 -1.897 1.00 0.00 C ATOM 71 O ASP A 6 -1.485 -4.772 -1.888 1.00 0.00 O ATOM 72 CB ASP A 6 1.516 -3.652 -2.949 1.00 0.00 C ATOM 73 CG ASP A 6 2.187 -2.752 -1.915 1.00 0.00 C ATOM 74 OD1 ASP A 6 2.225 -1.519 -2.127 1.00 0.00 O ATOM 75 OD2 ASP A 6 2.673 -3.284 -0.894 1.00 0.00 O ATOM 0 H ASP A 6 -0.341 -1.365 -2.632 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.338 -3.965 -3.980 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.641 -4.692 -2.648 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.025 -3.534 -3.905 1.00 0.00 H new ATOM 80 N MET A 7 -0.650 -2.916 -0.864 1.00 0.00 N ATOM 81 CA MET A 7 -1.332 -3.102 0.422 1.00 0.00 C ATOM 82 C MET A 7 -1.926 -1.776 0.896 1.00 0.00 C ATOM 83 O MET A 7 -1.968 -0.808 0.130 1.00 0.00 O ATOM 84 CB MET A 7 -0.355 -3.645 1.479 1.00 0.00 C ATOM 85 CG MET A 7 0.249 -5.008 1.139 1.00 0.00 C ATOM 86 SD MET A 7 -0.971 -6.344 1.026 1.00 0.00 S ATOM 87 CE MET A 7 -1.520 -6.503 2.729 1.00 0.00 C ATOM 0 H MET A 7 -0.063 -2.082 -0.897 1.00 0.00 H new ATOM 0 HA MET A 7 -2.135 -3.826 0.285 1.00 0.00 H new ATOM 0 HB2 MET A 7 0.453 -2.926 1.613 1.00 0.00 H new ATOM 0 HB3 MET A 7 -0.876 -3.720 2.433 1.00 0.00 H new ATOM 0 HG2 MET A 7 0.780 -4.933 0.190 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.988 -5.267 1.898 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.147 -7.389 2.828 1.00 0.00 H new ATOM 0 HE2 MET A 7 -0.653 -6.597 3.383 1.00 0.00 H new ATOM 0 HE3 MET A 7 -2.093 -5.620 3.010 1.00 0.00 H new ATOM 97 N GLY A 8 -2.360 -1.729 2.171 1.00 0.00 N ATOM 98 CA GLY A 8 -2.928 -0.510 2.747 1.00 0.00 C ATOM 99 C GLY A 8 -1.866 0.541 3.037 1.00 0.00 C ATOM 100 O GLY A 8 -2.137 1.540 3.713 1.00 0.00 O ATOM 0 H GLY A 8 -2.325 -2.521 2.813 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.667 -0.097 2.061 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.453 -0.757 3.670 1.00 0.00 H new ATOM 104 N PHE A 9 -0.659 0.289 2.509 1.00 0.00 N ATOM 105 CA PHE A 9 0.496 1.163 2.662 1.00 0.00 C ATOM 106 C PHE A 9 0.517 2.217 1.556 1.00 0.00 C ATOM 107 O PHE A 9 -0.466 2.361 0.820 1.00 0.00 O ATOM 108 CB PHE A 9 1.771 0.302 2.611 1.00 0.00 C ATOM 109 CG PHE A 9 1.887 -0.757 3.693 1.00 0.00 C ATOM 110 CD1 PHE A 9 0.837 -1.625 3.982 1.00 0.00 C ATOM 111 CD2 PHE A 9 3.062 -0.887 4.412 1.00 0.00 C ATOM 112 CE1 PHE A 9 0.960 -2.588 4.964 1.00 0.00 C ATOM 113 CE2 PHE A 9 3.192 -1.849 5.397 1.00 0.00 C ATOM 114 CZ PHE A 9 2.139 -2.700 5.674 1.00 0.00 C ATOM 0 H PHE A 9 -0.463 -0.545 1.955 1.00 0.00 H new ATOM 0 HA PHE A 9 0.442 1.684 3.618 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.818 -0.189 1.639 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.637 0.961 2.677 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.088 -1.544 3.430 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.890 -0.227 4.201 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.135 -3.252 5.176 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.116 -1.935 5.949 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.238 -3.451 6.444 1.00 0.00 H new ATOM 124 N GLY A 10 1.634 2.940 1.440 1.00 0.00 N ATOM 125 CA GLY A 10 1.758 3.964 0.418 1.00 0.00 C ATOM 126 C GLY A 10 2.902 3.692 -0.539 1.00 0.00 C ATOM 127 O GLY A 10 4.030 4.134 -0.298 1.00 0.00 O ATOM 0 H GLY A 10 2.453 2.832 2.038 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.826 4.027 -0.143 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.910 4.932 0.895 1.00 0.00 H new ATOM 131 N LEU A 11 2.598 2.968 -1.641 1.00 0.00 N ATOM 132 CA LEU A 11 3.576 2.608 -2.691 1.00 0.00 C ATOM 133 C LEU A 11 4.757 1.777 -2.146 1.00 0.00 C ATOM 134 O LEU A 11 5.878 1.848 -2.671 1.00 0.00 O ATOM 135 CB LEU A 11 4.069 3.881 -3.414 1.00 0.00 C ATOM 136 CG LEU A 11 3.019 4.653 -4.247 1.00 0.00 C ATOM 137 CD1 LEU A 11 1.906 5.256 -3.384 1.00 0.00 C ATOM 138 CD2 LEU A 11 3.702 5.750 -5.033 1.00 0.00 C ATOM 0 H LEU A 11 1.659 2.615 -1.827 1.00 0.00 H new ATOM 0 HA LEU A 11 3.064 1.968 -3.410 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.478 4.561 -2.667 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.890 3.602 -4.074 1.00 0.00 H new ATOM 0 HG LEU A 11 2.551 3.935 -4.921 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.198 5.786 -4.021 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.388 4.460 -2.850 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.339 5.952 -2.666 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.961 6.293 -5.619 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.195 6.437 -4.346 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.443 5.311 -5.701 1.00 0.00 H new ATOM 149 N PHE A 12 4.478 0.973 -1.100 1.00 0.00 N ATOM 150 CA PHE A 12 5.481 0.099 -0.472 1.00 0.00 C ATOM 151 C PHE A 12 5.670 -1.195 -1.260 1.00 0.00 C ATOM 152 O PHE A 12 4.865 -1.516 -2.142 1.00 0.00 O ATOM 153 CB PHE A 12 5.075 -0.232 0.977 1.00 0.00 C ATOM 154 CG PHE A 12 5.194 0.908 1.971 1.00 0.00 C ATOM 155 CD1 PHE A 12 4.734 2.184 1.683 1.00 0.00 C ATOM 156 CD2 PHE A 12 5.771 0.683 3.207 1.00 0.00 C ATOM 157 CE1 PHE A 12 4.847 3.209 2.602 1.00 0.00 C ATOM 158 CE2 PHE A 12 5.889 1.703 4.135 1.00 0.00 C ATOM 159 CZ PHE A 12 5.428 2.968 3.831 1.00 0.00 C ATOM 0 H PHE A 12 3.555 0.914 -0.671 1.00 0.00 H new ATOM 0 HA PHE A 12 6.428 0.639 -0.469 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.042 -0.581 0.975 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.691 -1.060 1.327 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.279 2.380 0.723 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.135 -0.304 3.452 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.482 4.196 2.360 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.341 1.509 5.096 1.00 0.00 H new ATOM 0 HZ PHE A 12 5.521 3.767 4.552 1.00 0.00 H new ATOM 169 N ASP A 13 6.741 -1.921 -0.921 1.00 0.00 N ATOM 170 CA ASP A 13 7.077 -3.190 -1.571 1.00 0.00 C ATOM 171 C ASP A 13 7.065 -4.327 -0.548 1.00 0.00 C ATOM 172 O ASP A 13 7.704 -4.172 0.515 1.00 0.00 O ATOM 173 CB ASP A 13 8.456 -3.082 -2.253 1.00 0.00 C ATOM 174 CG ASP A 13 8.814 -4.288 -3.116 1.00 0.00 C ATOM 175 OD1 ASP A 13 8.098 -4.550 -4.109 1.00 0.00 O ATOM 176 OD2 ASP A 13 9.811 -4.969 -2.796 1.00 0.00 O ATOM 177 OXT ASP A 13 6.415 -5.359 -0.818 1.00 0.00 O ATOM 0 H ASP A 13 7.397 -1.645 -0.190 1.00 0.00 H new ATOM 0 HA ASP A 13 6.330 -3.410 -2.334 1.00 0.00 H new ATOM 0 HB2 ASP A 13 8.475 -2.185 -2.873 1.00 0.00 H new ATOM 0 HB3 ASP A 13 9.221 -2.956 -1.487 1.00 0.00 H new TER 182 ASP A 13