USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 88 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 GLN : amide:sc= -0.333 X(o=-0.33,f=-0.042) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N LEU A 6 1.220 5.012 -8.079 1.00 0.00 N ATOM 46 CA LEU A 6 0.639 3.767 -7.592 1.00 0.00 C ATOM 47 C LEU A 6 0.718 2.668 -8.654 1.00 0.00 C ATOM 48 O LEU A 6 0.774 1.496 -8.293 1.00 0.00 O ATOM 49 CB LEU A 6 -0.821 3.996 -7.164 1.00 0.00 C ATOM 50 CG LEU A 6 -1.008 4.573 -5.747 1.00 0.00 C ATOM 51 CD1 LEU A 6 -0.635 3.562 -4.655 1.00 0.00 C ATOM 52 CD2 LEU A 6 -0.254 5.889 -5.527 1.00 0.00 C ATOM 0 HA LEU A 6 1.215 3.438 -6.727 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.290 4.672 -7.879 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.354 3.047 -7.226 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.073 4.790 -5.667 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.783 4.014 -3.674 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.267 2.678 -4.746 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.410 3.274 -4.767 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.427 6.242 -4.510 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.813 5.726 -5.678 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.611 6.636 -6.236 1.00 0.00 H new ATOM 64 N GLN A 7 0.685 3.031 -9.945 1.00 0.00 N ATOM 65 CA GLN A 7 0.556 2.097 -11.059 1.00 0.00 C ATOM 66 C GLN A 7 1.564 0.952 -10.995 1.00 0.00 C ATOM 67 O GLN A 7 1.153 -0.199 -10.886 1.00 0.00 O ATOM 68 CB GLN A 7 0.654 2.850 -12.394 1.00 0.00 C ATOM 69 CG GLN A 7 -0.639 3.601 -12.743 1.00 0.00 C ATOM 70 CD GLN A 7 -1.728 2.644 -13.232 1.00 0.00 C ATOM 71 OE1 GLN A 7 -1.822 2.384 -14.430 1.00 0.00 O ATOM 72 NE2 GLN A 7 -2.533 2.118 -12.300 1.00 0.00 N ATOM 0 H GLN A 7 0.749 4.004 -10.243 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.429 1.636 -10.981 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.481 3.559 -12.347 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.885 2.142 -13.190 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.995 4.142 -11.866 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.433 4.344 -13.514 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.410 2.369 -11.319 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.269 1.466 -12.571 1.00 0.00 H new ATOM 80 N TRP A 8 2.864 1.259 -11.055 1.00 0.00 N ATOM 81 CA TRP A 8 3.928 0.260 -11.017 1.00 0.00 C ATOM 82 C TRP A 8 3.754 -0.704 -9.833 1.00 0.00 C ATOM 83 O TRP A 8 3.941 -1.911 -9.977 1.00 0.00 O ATOM 84 CB TRP A 8 5.291 0.966 -10.962 1.00 0.00 C ATOM 85 CG TRP A 8 5.609 1.623 -9.653 1.00 0.00 C ATOM 86 CD1 TRP A 8 5.201 2.851 -9.266 1.00 0.00 C ATOM 87 CD2 TRP A 8 6.262 1.037 -8.488 1.00 0.00 C ATOM 88 NE1 TRP A 8 5.542 3.063 -7.946 1.00 0.00 N ATOM 89 CE2 TRP A 8 6.184 1.965 -7.410 1.00 0.00 C ATOM 90 CE3 TRP A 8 6.859 -0.212 -8.218 1.00 0.00 C ATOM 91 CZ2 TRP A 8 6.670 1.665 -6.128 1.00 0.00 C ATOM 92 CZ3 TRP A 8 7.343 -0.528 -6.935 1.00 0.00 C ATOM 93 CH2 TRP A 8 7.257 0.411 -5.892 1.00 0.00 C ATOM 0 H TRP A 8 3.206 2.217 -11.132 1.00 0.00 H new ATOM 0 HA TRP A 8 3.875 -0.341 -11.925 1.00 0.00 H new ATOM 0 HB2 TRP A 8 6.070 0.237 -11.185 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.325 1.720 -11.748 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.685 3.561 -9.896 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.345 3.922 -7.432 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.946 -0.940 -9.011 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.593 2.390 -5.332 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.783 -1.497 -6.750 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.641 0.169 -4.912 1.00 0.00 H new ATOM 104 N LEU A 9 3.384 -0.157 -8.669 1.00 0.00 N ATOM 105 CA LEU A 9 3.231 -0.883 -7.420 1.00 0.00 C ATOM 106 C LEU A 9 2.065 -1.867 -7.555 1.00 0.00 C ATOM 107 O LEU A 9 2.240 -3.067 -7.362 1.00 0.00 O ATOM 108 CB LEU A 9 3.048 0.140 -6.282 1.00 0.00 C ATOM 109 CG LEU A 9 3.613 -0.317 -4.929 1.00 0.00 C ATOM 110 CD1 LEU A 9 3.626 0.868 -3.954 1.00 0.00 C ATOM 111 CD2 LEU A 9 2.777 -1.444 -4.320 1.00 0.00 C ATOM 0 H LEU A 9 3.178 0.838 -8.576 1.00 0.00 H new ATOM 0 HA LEU A 9 4.113 -1.477 -7.181 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.530 1.075 -6.568 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.985 0.352 -6.166 1.00 0.00 H new ATOM 0 HG LEU A 9 4.624 -0.688 -5.099 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.027 0.544 -2.993 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.251 1.665 -4.358 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.610 1.238 -3.817 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.208 -1.741 -3.364 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.755 -1.097 -4.166 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.771 -2.299 -4.996 1.00 0.00 H new ATOM 123 N ALA A 10 0.886 -1.361 -7.932 1.00 0.00 N ATOM 124 CA ALA A 10 -0.318 -2.151 -8.123 1.00 0.00 C ATOM 125 C ALA A 10 -0.117 -3.262 -9.152 1.00 0.00 C ATOM 126 O ALA A 10 -0.542 -4.388 -8.919 1.00 0.00 O ATOM 127 CB ALA A 10 -1.474 -1.234 -8.526 1.00 0.00 C ATOM 0 H ALA A 10 0.747 -0.367 -8.115 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.558 -2.639 -7.178 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.377 -1.828 -8.669 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.645 -0.497 -7.741 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.225 -0.722 -9.456 1.00 0.00 H new ATOM 133 N GLU A 11 0.531 -2.951 -10.280 1.00 0.00 N ATOM 134 CA GLU A 11 0.820 -3.904 -11.340 1.00 0.00 C ATOM 135 C GLU A 11 1.644 -5.082 -10.816 1.00 0.00 C ATOM 136 O GLU A 11 1.272 -6.233 -11.035 1.00 0.00 O ATOM 137 CB GLU A 11 1.539 -3.194 -12.492 1.00 0.00 C ATOM 138 CG GLU A 11 0.565 -2.303 -13.272 1.00 0.00 C ATOM 139 CD GLU A 11 1.299 -1.465 -14.311 1.00 0.00 C ATOM 140 OE1 GLU A 11 1.866 -0.426 -13.911 1.00 0.00 O ATOM 141 OE2 GLU A 11 1.283 -1.881 -15.491 1.00 0.00 O ATOM 0 H GLU A 11 0.873 -2.011 -10.479 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.121 -4.310 -11.712 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.357 -2.590 -12.099 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.980 -3.932 -13.162 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.185 -2.923 -13.764 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.034 -1.648 -12.581 1.00 0.00 H new ATOM 148 N LYS A 12 2.757 -4.798 -10.129 1.00 0.00 N ATOM 149 CA LYS A 12 3.647 -5.827 -9.606 1.00 0.00 C ATOM 150 C LYS A 12 2.969 -6.641 -8.499 1.00 0.00 C ATOM 151 O LYS A 12 2.874 -7.863 -8.601 1.00 0.00 O ATOM 152 CB LYS A 12 4.941 -5.191 -9.079 1.00 0.00 C ATOM 153 CG LYS A 12 5.828 -4.655 -10.208 1.00 0.00 C ATOM 154 CD LYS A 12 7.078 -4.004 -9.607 1.00 0.00 C ATOM 155 CE LYS A 12 7.944 -3.375 -10.701 1.00 0.00 C ATOM 156 NZ LYS A 12 9.133 -2.719 -10.131 1.00 0.00 N ATOM 0 H LYS A 12 3.061 -3.846 -9.923 1.00 0.00 H new ATOM 0 HA LYS A 12 3.890 -6.507 -10.422 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.692 -4.377 -8.398 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.498 -5.930 -8.502 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.113 -5.466 -10.878 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.277 -3.928 -10.805 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.785 -3.241 -8.886 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.657 -4.751 -9.064 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.254 -4.143 -11.409 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.356 -2.646 -11.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.700 -2.302 -10.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.835 -1.970 -9.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.705 -3.421 -9.619 1.00 0.00 H new ATOM 170 N TYR A 13 2.539 -5.967 -7.427 1.00 0.00 N ATOM 171 CA TYR A 13 2.074 -6.608 -6.206 1.00 0.00 C ATOM 172 C TYR A 13 0.632 -7.100 -6.334 1.00 0.00 C ATOM 173 O TYR A 13 0.385 -8.304 -6.311 1.00 0.00 O ATOM 174 CB TYR A 13 2.216 -5.643 -5.019 1.00 0.00 C ATOM 175 CG TYR A 13 3.641 -5.430 -4.538 1.00 0.00 C ATOM 176 CD1 TYR A 13 4.512 -4.570 -5.233 1.00 0.00 C ATOM 177 CD2 TYR A 13 4.093 -6.084 -3.376 1.00 0.00 C ATOM 178 CE1 TYR A 13 5.824 -4.368 -4.775 1.00 0.00 C ATOM 179 CE2 TYR A 13 5.407 -5.885 -2.918 1.00 0.00 C ATOM 180 CZ TYR A 13 6.273 -5.027 -3.618 1.00 0.00 C ATOM 181 OH TYR A 13 7.549 -4.830 -3.177 1.00 0.00 O ATOM 0 H TYR A 13 2.506 -4.948 -7.389 1.00 0.00 H new ATOM 0 HA TYR A 13 2.697 -7.485 -6.030 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.795 -4.678 -5.301 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.620 -6.021 -4.188 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.170 -4.063 -6.123 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.428 -6.741 -2.835 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.488 -3.706 -5.312 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.751 -6.391 -2.028 1.00 0.00 H new ATOM 0 HH TYR A 13 7.700 -5.358 -2.365 1.00 0.00 H new ATOM 191 N PHE A 14 -0.321 -6.168 -6.438 1.00 0.00 N ATOM 192 CA PHE A 14 -1.745 -6.471 -6.331 1.00 0.00 C ATOM 193 C PHE A 14 -2.248 -7.271 -7.534 1.00 0.00 C ATOM 194 O PHE A 14 -3.025 -8.207 -7.363 1.00 0.00 O ATOM 195 CB PHE A 14 -2.547 -5.176 -6.127 1.00 0.00 C ATOM 196 CG PHE A 14 -2.037 -4.230 -5.046 1.00 0.00 C ATOM 197 CD1 PHE A 14 -1.303 -4.710 -3.941 1.00 0.00 C ATOM 198 CD2 PHE A 14 -2.259 -2.845 -5.175 1.00 0.00 C ATOM 199 CE1 PHE A 14 -0.696 -3.810 -3.049 1.00 0.00 C ATOM 200 CE2 PHE A 14 -1.664 -1.944 -4.273 1.00 0.00 C ATOM 201 CZ PHE A 14 -0.875 -2.427 -3.216 1.00 0.00 C ATOM 0 H PHE A 14 -0.122 -5.181 -6.599 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.895 -7.105 -5.457 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.569 -4.635 -7.073 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.576 -5.445 -5.889 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -1.207 -5.774 -3.780 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.889 -2.473 -5.970 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.092 -4.182 -2.235 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.814 -0.881 -4.393 1.00 0.00 H new ATOM 0 HZ PHE A 14 -0.406 -1.735 -2.532 1.00 0.00 H new ATOM 211 N GLN A 15 -1.778 -6.921 -8.736 1.00 0.00 N ATOM 212 CA GLN A 15 -2.049 -7.638 -9.973 1.00 0.00 C ATOM 213 C GLN A 15 -0.847 -8.520 -10.337 1.00 0.00 C ATOM 214 O GLN A 15 -0.566 -8.733 -11.514 1.00 0.00 O ATOM 215 CB GLN A 15 -2.366 -6.626 -11.086 1.00 0.00 C ATOM 216 CG GLN A 15 -3.535 -5.699 -10.728 1.00 0.00 C ATOM 217 CD GLN A 15 -3.871 -4.770 -11.892 1.00 0.00 C ATOM 218 OE1 GLN A 15 -4.733 -5.096 -12.706 1.00 0.00 O ATOM 219 NE2 GLN A 15 -3.192 -3.618 -11.970 1.00 0.00 N ATOM 0 H GLN A 15 -1.181 -6.105 -8.872 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.913 -8.290 -9.847 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.480 -6.025 -11.288 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.602 -7.164 -12.004 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.410 -6.295 -10.469 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.280 -5.108 -9.848 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.486 -3.394 -11.269 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.381 -2.965 -12.730 1.00 0.00 H new