USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 99 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 18 SER OG : rot 121:sc= 1.25 USER MOD Single : A 19 THR OG1 : rot -96:sc= 1.24 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N GLY A 6 2.410 -16.078 -3.305 1.00 0.00 N ATOM 54 CA GLY A 6 1.641 -14.794 -3.443 1.00 0.00 C ATOM 55 C GLY A 6 1.707 -14.031 -2.113 1.00 0.00 C ATOM 56 O GLY A 6 1.579 -12.825 -2.054 1.00 0.00 O ATOM 0 HA2 GLY A 6 2.060 -14.188 -4.247 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.604 -15.002 -3.708 1.00 0.00 H new ATOM 60 N ALA A 7 1.896 -14.762 -1.047 1.00 0.00 N ATOM 61 CA ALA A 7 1.972 -14.167 0.319 1.00 0.00 C ATOM 62 C ALA A 7 3.168 -13.215 0.447 1.00 0.00 C ATOM 63 O ALA A 7 3.128 -12.249 1.183 1.00 0.00 O ATOM 64 CB ALA A 7 2.203 -15.316 1.298 1.00 0.00 C ATOM 0 H ALA A 7 2.004 -15.776 -1.068 1.00 0.00 H new ATOM 0 HA ALA A 7 1.054 -13.614 0.518 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.265 -14.923 2.313 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.375 -16.022 1.232 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.134 -15.825 1.049 1.00 0.00 H new ATOM 70 N LEU A 8 4.236 -13.491 -0.254 1.00 0.00 N ATOM 71 CA LEU A 8 5.449 -12.616 -0.168 1.00 0.00 C ATOM 72 C LEU A 8 5.231 -11.335 -0.983 1.00 0.00 C ATOM 73 O LEU A 8 5.497 -10.248 -0.501 1.00 0.00 O ATOM 74 CB LEU A 8 6.684 -13.381 -0.706 1.00 0.00 C ATOM 75 CG LEU A 8 7.246 -14.340 0.367 1.00 0.00 C ATOM 76 CD1 LEU A 8 6.240 -15.464 0.658 1.00 0.00 C ATOM 77 CD2 LEU A 8 8.566 -14.943 -0.135 1.00 0.00 C ATOM 0 H LEU A 8 4.323 -14.287 -0.886 1.00 0.00 H new ATOM 0 HA LEU A 8 5.621 -12.346 0.874 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.408 -13.946 -1.596 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.455 -12.671 -1.005 1.00 0.00 H new ATOM 0 HG LEU A 8 7.422 -13.783 1.287 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.650 -16.132 1.416 1.00 0.00 H new ATOM 0 HD12 LEU A 8 5.307 -15.032 1.021 1.00 0.00 H new ATOM 0 HD13 LEU A 8 6.048 -16.026 -0.256 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.966 -15.621 0.619 1.00 0.00 H new ATOM 0 HD22 LEU A 8 8.387 -15.493 -1.059 1.00 0.00 H new ATOM 0 HD23 LEU A 8 9.283 -14.144 -0.322 1.00 0.00 H new ATOM 89 N PHE A 9 4.713 -11.430 -2.187 1.00 0.00 N ATOM 90 CA PHE A 9 4.463 -10.155 -2.933 1.00 0.00 C ATOM 91 C PHE A 9 3.404 -9.373 -2.150 1.00 0.00 C ATOM 92 O PHE A 9 3.552 -8.185 -1.949 1.00 0.00 O ATOM 93 CB PHE A 9 3.954 -10.387 -4.359 1.00 0.00 C ATOM 94 CG PHE A 9 5.018 -11.113 -5.160 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.988 -10.384 -5.864 1.00 0.00 C ATOM 96 CD2 PHE A 9 5.036 -12.514 -5.196 1.00 0.00 C ATOM 97 CE1 PHE A 9 6.970 -11.056 -6.602 1.00 0.00 C ATOM 98 CE2 PHE A 9 6.020 -13.184 -5.934 1.00 0.00 C ATOM 99 CZ PHE A 9 6.987 -12.454 -6.637 1.00 0.00 C ATOM 0 H PHE A 9 4.462 -12.294 -2.668 1.00 0.00 H new ATOM 0 HA PHE A 9 5.405 -9.614 -3.019 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.035 -10.973 -4.338 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.714 -9.434 -4.831 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.977 -9.304 -5.837 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.291 -13.077 -4.654 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.715 -10.494 -7.145 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.033 -14.264 -5.961 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.746 -12.971 -7.206 1.00 0.00 H new ATOM 109 N LEU A 10 2.335 -9.988 -1.716 1.00 0.00 N ATOM 110 CA LEU A 10 1.290 -9.217 -0.975 1.00 0.00 C ATOM 111 C LEU A 10 1.919 -8.511 0.234 1.00 0.00 C ATOM 112 O LEU A 10 1.637 -7.363 0.514 1.00 0.00 O ATOM 113 CB LEU A 10 0.186 -10.188 -0.517 1.00 0.00 C ATOM 114 CG LEU A 10 -0.841 -9.490 0.404 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.397 -8.216 -0.263 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.990 -10.467 0.688 1.00 0.00 C ATOM 0 H LEU A 10 2.140 -10.981 -1.840 1.00 0.00 H new ATOM 0 HA LEU A 10 0.857 -8.458 -1.627 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.325 -10.596 -1.389 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.636 -11.029 0.011 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.350 -9.201 1.334 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.118 -7.741 0.403 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.579 -7.524 -0.465 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.888 -8.480 -1.200 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.723 -9.988 1.337 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.467 -10.751 -0.250 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.597 -11.357 1.179 1.00 0.00 H new ATOM 128 N GLY A 11 2.757 -9.196 0.958 1.00 0.00 N ATOM 129 CA GLY A 11 3.393 -8.579 2.158 1.00 0.00 C ATOM 130 C GLY A 11 4.065 -7.248 1.799 1.00 0.00 C ATOM 131 O GLY A 11 3.924 -6.276 2.513 1.00 0.00 O ATOM 0 H GLY A 11 3.031 -10.161 0.771 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.640 -8.414 2.929 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.132 -9.263 2.575 1.00 0.00 H new ATOM 135 N PHE A 12 4.809 -7.179 0.721 1.00 0.00 N ATOM 136 CA PHE A 12 5.501 -5.899 0.348 1.00 0.00 C ATOM 137 C PHE A 12 4.619 -4.999 -0.531 1.00 0.00 C ATOM 138 O PHE A 12 4.665 -3.790 -0.418 1.00 0.00 O ATOM 139 CB PHE A 12 6.786 -6.205 -0.430 1.00 0.00 C ATOM 140 CG PHE A 12 7.552 -4.920 -0.684 1.00 0.00 C ATOM 141 CD1 PHE A 12 7.303 -4.170 -1.843 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.510 -4.478 0.240 1.00 0.00 C ATOM 143 CE1 PHE A 12 8.010 -2.985 -2.076 1.00 0.00 C ATOM 144 CE2 PHE A 12 9.215 -3.292 0.006 1.00 0.00 C ATOM 145 CZ PHE A 12 8.965 -2.546 -1.152 1.00 0.00 C ATOM 0 H PHE A 12 4.969 -7.956 0.080 1.00 0.00 H new ATOM 0 HA PHE A 12 5.721 -5.377 1.279 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.405 -6.903 0.133 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.543 -6.687 -1.377 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.565 -4.507 -2.556 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.704 -5.054 1.133 1.00 0.00 H new ATOM 0 HE1 PHE A 12 7.819 -2.409 -2.969 1.00 0.00 H new ATOM 0 HE2 PHE A 12 9.952 -2.952 0.719 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.510 -1.631 -1.332 1.00 0.00 H new ATOM 155 N LEU A 13 3.816 -5.561 -1.396 1.00 0.00 N ATOM 156 CA LEU A 13 2.945 -4.703 -2.255 1.00 0.00 C ATOM 157 C LEU A 13 1.992 -3.917 -1.336 1.00 0.00 C ATOM 158 O LEU A 13 1.475 -2.878 -1.691 1.00 0.00 O ATOM 159 CB LEU A 13 2.156 -5.610 -3.241 1.00 0.00 C ATOM 160 CG LEU A 13 1.880 -4.912 -4.601 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.183 -3.560 -4.387 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.189 -4.711 -5.410 1.00 0.00 C ATOM 0 H LEU A 13 3.725 -6.566 -1.545 1.00 0.00 H new ATOM 0 HA LEU A 13 3.537 -3.999 -2.840 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.718 -6.527 -3.415 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.209 -5.898 -2.785 1.00 0.00 H new ATOM 0 HG LEU A 13 1.221 -5.563 -5.175 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.999 -3.089 -5.352 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.234 -3.717 -3.873 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.820 -2.914 -3.783 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.960 -4.220 -6.356 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.879 -4.092 -4.837 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.648 -5.680 -5.606 1.00 0.00 H new ATOM 174 N GLY A 14 1.771 -4.409 -0.145 1.00 0.00 N ATOM 175 CA GLY A 14 0.866 -3.709 0.819 1.00 0.00 C ATOM 176 C GLY A 14 1.626 -2.578 1.514 1.00 0.00 C ATOM 177 O GLY A 14 1.075 -1.832 2.300 1.00 0.00 O ATOM 0 H GLY A 14 2.182 -5.274 0.206 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.000 -3.308 0.293 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.491 -4.416 1.559 1.00 0.00 H new ATOM 181 N ALA A 15 2.889 -2.428 1.198 1.00 0.00 N ATOM 182 CA ALA A 15 3.711 -1.327 1.791 1.00 0.00 C ATOM 183 C ALA A 15 3.587 -0.093 0.895 1.00 0.00 C ATOM 184 O ALA A 15 3.539 1.035 1.345 1.00 0.00 O ATOM 185 CB ALA A 15 5.177 -1.764 1.851 1.00 0.00 C ATOM 0 H ALA A 15 3.392 -3.030 0.546 1.00 0.00 H new ATOM 0 HA ALA A 15 3.362 -1.098 2.798 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.778 -0.964 2.283 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.265 -2.658 2.469 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.533 -1.982 0.844 1.00 0.00 H new ATOM 191 N ALA A 16 3.578 -0.332 -0.386 1.00 0.00 N ATOM 192 CA ALA A 16 3.507 0.765 -1.391 1.00 0.00 C ATOM 193 C ALA A 16 2.213 1.565 -1.243 1.00 0.00 C ATOM 194 O ALA A 16 2.228 2.782 -1.242 1.00 0.00 O ATOM 195 CB ALA A 16 3.602 0.111 -2.771 1.00 0.00 C ATOM 0 H ALA A 16 3.618 -1.268 -0.789 1.00 0.00 H new ATOM 0 HA ALA A 16 4.322 1.474 -1.247 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.554 0.880 -3.542 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.546 -0.428 -2.854 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.774 -0.586 -2.901 1.00 0.00 H new ATOM 201 N GLY A 17 1.093 0.908 -1.133 1.00 0.00 N ATOM 202 CA GLY A 17 -0.192 1.652 -1.003 1.00 0.00 C ATOM 203 C GLY A 17 -0.262 2.416 0.319 1.00 0.00 C ATOM 204 O GLY A 17 -0.790 3.506 0.414 1.00 0.00 O ATOM 0 H GLY A 17 1.011 -0.109 -1.127 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.296 2.349 -1.834 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.027 0.954 -1.066 1.00 0.00 H new ATOM 208 N SER A 18 0.234 1.790 1.352 1.00 0.00 N ATOM 209 CA SER A 18 0.191 2.367 2.728 1.00 0.00 C ATOM 210 C SER A 18 1.141 3.557 2.906 1.00 0.00 C ATOM 211 O SER A 18 0.952 4.407 3.753 1.00 0.00 O ATOM 212 CB SER A 18 0.653 1.269 3.684 1.00 0.00 C ATOM 213 OG SER A 18 -0.193 0.135 3.539 1.00 0.00 O ATOM 0 H SER A 18 0.681 0.875 1.297 1.00 0.00 H new ATOM 0 HA SER A 18 -0.823 2.718 2.920 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.687 0.996 3.471 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.624 1.630 4.712 1.00 0.00 H new ATOM 0 HG SER A 18 0.343 -0.641 3.271 1.00 0.00 H new ATOM 219 N THR A 19 2.166 3.606 2.095 1.00 0.00 N ATOM 220 CA THR A 19 3.169 4.716 2.162 1.00 0.00 C ATOM 221 C THR A 19 2.710 5.866 1.260 1.00 0.00 C ATOM 222 O THR A 19 2.861 7.028 1.582 1.00 0.00 O ATOM 223 CB THR A 19 4.518 4.161 1.676 1.00 0.00 C ATOM 224 OG1 THR A 19 4.322 3.440 0.468 1.00 0.00 O ATOM 225 CG2 THR A 19 5.115 3.226 2.736 1.00 0.00 C ATOM 0 H THR A 19 2.355 2.910 1.374 1.00 0.00 H new ATOM 0 HA THR A 19 3.268 5.093 3.180 1.00 0.00 H new ATOM 0 HB THR A 19 5.205 4.990 1.504 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.234 2.485 0.668 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.070 2.838 2.382 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.268 3.778 3.663 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.431 2.397 2.916 1.00 0.00 H new ATOM 233 N MET A 20 2.162 5.540 0.120 1.00 0.00 N ATOM 234 CA MET A 20 1.696 6.581 -0.842 1.00 0.00 C ATOM 235 C MET A 20 0.369 7.174 -0.368 1.00 0.00 C ATOM 236 O MET A 20 -0.203 8.035 -1.008 1.00 0.00 O ATOM 237 CB MET A 20 1.523 5.913 -2.207 1.00 0.00 C ATOM 238 CG MET A 20 2.885 5.455 -2.732 1.00 0.00 C ATOM 239 SD MET A 20 2.667 4.598 -4.312 1.00 0.00 S ATOM 240 CE MET A 20 4.421 4.454 -4.735 1.00 0.00 C ATOM 0 H MET A 20 2.015 4.580 -0.190 1.00 0.00 H new ATOM 0 HA MET A 20 2.422 7.391 -0.910 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.849 5.060 -2.123 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.067 6.611 -2.909 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.545 6.313 -2.860 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.361 4.792 -2.009 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.524 3.945 -5.693 1.00 0.00 H new ATOM 0 HE2 MET A 20 4.862 5.449 -4.803 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.936 3.881 -3.963 1.00 0.00 H new