USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 108 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 7 THR OG1 : rot 30:sc= 0.177 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 99:sc= 0.0857 USER MOD Single : A 11 MET CE :methyl 161:sc= -0.201 (180deg=-0.815) USER MOD Single : A 14 LYS NZ :NH3+ -177:sc= 1.25 (180deg=1.1) USER MOD Single : A 16 MET CE :methyl -108:sc= -2.03! (180deg=-5.12!) USER MOD Single : A 17 GLN : amide:sc= -0.616 K(o=-0.62,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 85 N THR A 7 -6.751 -2.087 -0.750 1.00 0.00 N ATOM 86 CA THR A 7 -6.564 -1.008 -1.700 1.00 0.00 C ATOM 87 C THR A 7 -5.912 0.219 -1.073 1.00 0.00 C ATOM 88 O THR A 7 -4.771 0.540 -1.389 1.00 0.00 O ATOM 89 CB THR A 7 -7.903 -0.608 -2.340 1.00 0.00 C ATOM 90 OG1 THR A 7 -8.547 -1.775 -2.866 1.00 0.00 O ATOM 91 CG2 THR A 7 -7.698 0.408 -3.456 1.00 0.00 C ATOM 0 HA THR A 7 -5.889 -1.387 -2.467 1.00 0.00 H new ATOM 0 HB THR A 7 -8.528 -0.150 -1.573 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.291 -2.557 -2.334 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.663 0.672 -3.890 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.225 1.303 -3.051 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.059 -0.022 -4.227 1.00 0.00 H new ATOM 99 N THR A 8 -6.632 0.904 -0.198 1.00 0.00 N ATOM 100 CA THR A 8 -6.106 2.101 0.446 1.00 0.00 C ATOM 101 C THR A 8 -4.846 1.776 1.240 1.00 0.00 C ATOM 102 O THR A 8 -3.865 2.519 1.213 1.00 0.00 O ATOM 103 CB THR A 8 -7.160 2.735 1.371 1.00 0.00 C ATOM 104 OG1 THR A 8 -8.411 2.828 0.676 1.00 0.00 O ATOM 105 CG2 THR A 8 -6.728 4.122 1.827 1.00 0.00 C ATOM 0 H THR A 8 -7.580 0.654 0.083 1.00 0.00 H new ATOM 0 HA THR A 8 -5.854 2.817 -0.336 1.00 0.00 H new ATOM 0 HB THR A 8 -7.268 2.103 2.252 1.00 0.00 H new ATOM 0 HG1 THR A 8 -9.083 3.230 1.265 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.492 4.545 2.479 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.786 4.049 2.371 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.596 4.766 0.958 1.00 0.00 H new ATOM 113 N LEU A 9 -4.875 0.647 1.925 1.00 0.00 N ATOM 114 CA LEU A 9 -3.734 0.209 2.709 1.00 0.00 C ATOM 115 C LEU A 9 -2.633 -0.301 1.790 1.00 0.00 C ATOM 116 O LEU A 9 -1.455 -0.035 2.014 1.00 0.00 O ATOM 117 CB LEU A 9 -4.139 -0.863 3.730 1.00 0.00 C ATOM 118 CG LEU A 9 -5.101 -0.392 4.833 1.00 0.00 C ATOM 119 CD1 LEU A 9 -4.757 1.018 5.281 1.00 0.00 C ATOM 120 CD2 LEU A 9 -6.548 -0.460 4.368 1.00 0.00 C ATOM 0 H LEU A 9 -5.676 0.017 1.954 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.353 1.064 3.268 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.603 -1.692 3.196 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.236 -1.252 4.201 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.986 -1.065 5.682 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.450 1.331 6.062 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.739 1.038 5.670 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.834 1.698 4.433 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.204 -0.121 5.170 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.680 0.180 3.496 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.798 -1.488 4.105 1.00 0.00 H new ATOM 132 N THR A 10 -3.024 -1.007 0.734 1.00 0.00 N ATOM 133 CA THR A 10 -2.067 -1.525 -0.232 1.00 0.00 C ATOM 134 C THR A 10 -1.355 -0.371 -0.935 1.00 0.00 C ATOM 135 O THR A 10 -0.206 -0.491 -1.365 1.00 0.00 O ATOM 136 CB THR A 10 -2.770 -2.417 -1.273 1.00 0.00 C ATOM 137 OG1 THR A 10 -3.626 -3.347 -0.600 1.00 0.00 O ATOM 138 CG2 THR A 10 -1.758 -3.180 -2.118 1.00 0.00 C ATOM 0 H THR A 10 -3.997 -1.232 0.527 1.00 0.00 H new ATOM 0 HA THR A 10 -1.333 -2.128 0.303 1.00 0.00 H new ATOM 0 HB THR A 10 -3.355 -1.778 -1.934 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.548 -3.016 -0.619 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.284 -3.801 -2.843 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.116 -2.473 -2.643 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.149 -3.813 -1.473 1.00 0.00 H new ATOM 146 N MET A 11 -2.049 0.757 -1.032 1.00 0.00 N ATOM 147 CA MET A 11 -1.508 1.945 -1.661 1.00 0.00 C ATOM 148 C MET A 11 -0.354 2.491 -0.849 1.00 0.00 C ATOM 149 O MET A 11 0.698 2.834 -1.394 1.00 0.00 O ATOM 150 CB MET A 11 -2.605 3.001 -1.811 1.00 0.00 C ATOM 151 CG MET A 11 -2.130 4.303 -2.437 1.00 0.00 C ATOM 152 SD MET A 11 -3.438 5.540 -2.538 1.00 0.00 S ATOM 153 CE MET A 11 -3.809 5.788 -0.803 1.00 0.00 C ATOM 0 H MET A 11 -2.999 0.869 -0.677 1.00 0.00 H new ATOM 0 HA MET A 11 -1.136 1.683 -2.651 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.410 2.590 -2.420 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.026 3.215 -0.829 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.301 4.702 -1.852 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.746 4.102 -3.437 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.334 6.735 -0.675 1.00 0.00 H new ATOM 0 HE2 MET A 11 -4.438 4.973 -0.445 1.00 0.00 H new ATOM 0 HE3 MET A 11 -2.881 5.808 -0.232 1.00 0.00 H new ATOM 163 N PHE A 12 -0.542 2.546 0.458 1.00 0.00 N ATOM 164 CA PHE A 12 0.497 3.031 1.335 1.00 0.00 C ATOM 165 C PHE A 12 1.615 2.002 1.391 1.00 0.00 C ATOM 166 O PHE A 12 2.793 2.353 1.457 1.00 0.00 O ATOM 167 CB PHE A 12 -0.075 3.376 2.730 1.00 0.00 C ATOM 168 CG PHE A 12 0.027 2.312 3.805 1.00 0.00 C ATOM 169 CD1 PHE A 12 1.255 1.806 4.204 1.00 0.00 C ATOM 170 CD2 PHE A 12 -1.113 1.856 4.447 1.00 0.00 C ATOM 171 CE1 PHE A 12 1.345 0.862 5.209 1.00 0.00 C ATOM 172 CE2 PHE A 12 -1.029 0.918 5.459 1.00 0.00 C ATOM 173 CZ PHE A 12 0.200 0.421 5.841 1.00 0.00 C ATOM 0 H PHE A 12 -1.401 2.261 0.929 1.00 0.00 H new ATOM 0 HA PHE A 12 0.914 3.960 0.945 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.433 4.270 3.091 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.127 3.634 2.609 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.156 2.155 3.721 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.079 2.238 4.153 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.309 0.470 5.499 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.927 0.574 5.951 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.266 -0.311 6.632 1.00 0.00 H new ATOM 183 N LEU A 13 1.229 0.726 1.353 1.00 0.00 N ATOM 184 CA LEU A 13 2.186 -0.367 1.389 1.00 0.00 C ATOM 185 C LEU A 13 3.148 -0.236 0.226 1.00 0.00 C ATOM 186 O LEU A 13 4.356 -0.370 0.389 1.00 0.00 O ATOM 187 CB LEU A 13 1.470 -1.720 1.333 1.00 0.00 C ATOM 188 CG LEU A 13 0.746 -2.134 2.614 1.00 0.00 C ATOM 189 CD1 LEU A 13 -0.075 -3.392 2.377 1.00 0.00 C ATOM 190 CD2 LEU A 13 1.743 -2.359 3.740 1.00 0.00 C ATOM 0 H LEU A 13 0.255 0.429 1.297 1.00 0.00 H new ATOM 0 HA LEU A 13 2.741 -0.317 2.326 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.746 -1.695 0.519 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.202 -2.489 1.085 1.00 0.00 H new ATOM 0 HG LEU A 13 0.072 -1.328 2.904 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.584 -3.673 3.299 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.813 -3.203 1.598 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.583 -4.203 2.064 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.210 -2.653 4.644 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.440 -3.148 3.457 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.294 -1.438 3.927 1.00 0.00 H new ATOM 202 N LYS A 14 2.592 0.060 -0.940 1.00 0.00 N ATOM 203 CA LYS A 14 3.373 0.249 -2.148 1.00 0.00 C ATOM 204 C LYS A 14 4.426 1.330 -1.909 1.00 0.00 C ATOM 205 O LYS A 14 5.596 1.166 -2.249 1.00 0.00 O ATOM 206 CB LYS A 14 2.425 0.665 -3.292 1.00 0.00 C ATOM 207 CG LYS A 14 2.967 0.499 -4.716 1.00 0.00 C ATOM 208 CD LYS A 14 4.124 1.444 -5.033 1.00 0.00 C ATOM 209 CE LYS A 14 3.853 2.871 -4.572 1.00 0.00 C ATOM 210 NZ LYS A 14 2.785 3.552 -5.353 1.00 0.00 N ATOM 0 H LYS A 14 1.587 0.175 -1.072 1.00 0.00 H new ATOM 0 HA LYS A 14 3.880 -0.677 -2.419 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.507 0.083 -3.205 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.154 1.711 -3.149 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.299 -0.530 -4.854 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.160 0.672 -5.428 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.031 1.077 -4.553 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.308 1.441 -6.107 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.570 2.857 -3.519 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.773 3.450 -4.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.686 4.533 -5.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.038 3.550 -6.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.884 3.049 -5.221 1.00 0.00 H new ATOM 224 N GLU A 15 3.984 2.443 -1.339 1.00 0.00 N ATOM 225 CA GLU A 15 4.859 3.577 -1.071 1.00 0.00 C ATOM 226 C GLU A 15 5.929 3.261 -0.033 1.00 0.00 C ATOM 227 O GLU A 15 7.094 3.611 -0.218 1.00 0.00 O ATOM 228 CB GLU A 15 4.034 4.784 -0.615 1.00 0.00 C ATOM 229 CG GLU A 15 3.051 5.274 -1.666 1.00 0.00 C ATOM 230 CD GLU A 15 3.736 5.692 -2.952 1.00 0.00 C ATOM 231 OE1 GLU A 15 4.970 5.901 -2.933 1.00 0.00 O ATOM 232 OE2 GLU A 15 3.048 5.791 -3.990 1.00 0.00 O ATOM 0 H GLU A 15 3.016 2.585 -1.051 1.00 0.00 H new ATOM 0 HA GLU A 15 5.372 3.809 -2.004 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.486 4.520 0.289 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.709 5.598 -0.352 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.331 4.484 -1.882 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.488 6.118 -1.267 1.00 0.00 H new ATOM 239 N MET A 16 5.526 2.632 1.058 1.00 0.00 N ATOM 240 CA MET A 16 6.450 2.301 2.142 1.00 0.00 C ATOM 241 C MET A 16 7.466 1.243 1.737 1.00 0.00 C ATOM 242 O MET A 16 8.665 1.433 1.913 1.00 0.00 O ATOM 243 CB MET A 16 5.679 1.829 3.377 1.00 0.00 C ATOM 244 CG MET A 16 4.800 2.895 4.022 1.00 0.00 C ATOM 245 SD MET A 16 5.738 4.183 4.880 1.00 0.00 S ATOM 246 CE MET A 16 6.276 5.218 3.520 1.00 0.00 C ATOM 0 H MET A 16 4.563 2.337 1.222 1.00 0.00 H new ATOM 0 HA MET A 16 6.999 3.213 2.377 1.00 0.00 H new ATOM 0 HB2 MET A 16 5.053 0.982 3.097 1.00 0.00 H new ATOM 0 HB3 MET A 16 6.392 1.467 4.118 1.00 0.00 H new ATOM 0 HG2 MET A 16 4.181 3.358 3.253 1.00 0.00 H new ATOM 0 HG3 MET A 16 4.123 2.417 4.730 1.00 0.00 H new ATOM 0 HE1 MET A 16 7.346 5.085 3.363 1.00 0.00 H new ATOM 0 HE2 MET A 16 5.739 4.937 2.614 1.00 0.00 H new ATOM 0 HE3 MET A 16 6.071 6.263 3.754 1.00 0.00 H new ATOM 256 N GLN A 17 6.982 0.130 1.208 1.00 0.00 N ATOM 257 CA GLN A 17 7.851 -0.973 0.801 1.00 0.00 C ATOM 258 C GLN A 17 8.859 -0.539 -0.261 1.00 0.00 C ATOM 259 O GLN A 17 10.012 -0.964 -0.247 1.00 0.00 O ATOM 260 CB GLN A 17 7.009 -2.144 0.290 1.00 0.00 C ATOM 261 CG GLN A 17 6.051 -2.705 1.334 1.00 0.00 C ATOM 262 CD GLN A 17 6.765 -3.332 2.518 1.00 0.00 C ATOM 263 OE1 GLN A 17 7.456 -2.655 3.272 1.00 0.00 O ATOM 264 NE2 GLN A 17 6.604 -4.635 2.684 1.00 0.00 N ATOM 0 H GLN A 17 5.989 -0.038 1.048 1.00 0.00 H new ATOM 0 HA GLN A 17 8.416 -1.292 1.677 1.00 0.00 H new ATOM 0 HB2 GLN A 17 6.437 -1.818 -0.579 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.674 -2.940 -0.046 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.402 -1.905 1.690 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.410 -3.452 0.866 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.021 -5.164 2.035 1.00 0.00 H new ATOM 0 HE22 GLN A 17 7.063 -5.111 3.461 1.00 0.00 H new ATOM 273 N LEU A 18 8.423 0.307 -1.178 1.00 0.00 N ATOM 274 CA LEU A 18 9.292 0.792 -2.244 1.00 0.00 C ATOM 275 C LEU A 18 10.416 1.668 -1.683 1.00 0.00 C ATOM 276 O LEU A 18 11.498 1.751 -2.261 1.00 0.00 O ATOM 277 CB LEU A 18 8.461 1.570 -3.277 1.00 0.00 C ATOM 278 CG LEU A 18 9.210 2.052 -4.524 1.00 0.00 C ATOM 279 CD1 LEU A 18 8.298 1.994 -5.740 1.00 0.00 C ATOM 280 CD2 LEU A 18 9.725 3.474 -4.331 1.00 0.00 C ATOM 0 H LEU A 18 7.472 0.674 -1.209 1.00 0.00 H new ATOM 0 HA LEU A 18 9.755 -0.065 -2.733 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.634 0.937 -3.598 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.025 2.438 -2.782 1.00 0.00 H new ATOM 0 HG LEU A 18 10.063 1.393 -4.684 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.842 2.339 -6.619 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.967 0.968 -5.898 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.431 2.634 -5.575 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.253 3.795 -5.229 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.885 4.143 -4.146 1.00 0.00 H new ATOM 0 HD23 LEU A 18 10.406 3.502 -3.480 1.00 0.00 H new