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= -0.35 K(o=-0.35,f=-4.6!) 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=-0.00604 X(o=-0.006,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N LEU A 6 1.413 5.208 -8.176 1.00 0.00 N ATOM 46 CA LEU A 6 0.939 3.973 -7.566 1.00 0.00 C ATOM 47 C LEU A 6 0.992 2.805 -8.558 1.00 0.00 C ATOM 48 O LEU A 6 1.207 1.668 -8.147 1.00 0.00 O ATOM 49 CB LEU A 6 -0.482 4.210 -7.035 1.00 0.00 C ATOM 50 CG LEU A 6 -1.096 2.999 -6.313 1.00 0.00 C ATOM 51 CD1 LEU A 6 -0.302 2.606 -5.062 1.00 0.00 C ATOM 52 CD2 LEU A 6 -2.532 3.338 -5.903 1.00 0.00 C ATOM 0 HA LEU A 6 1.590 3.696 -6.737 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.465 5.057 -6.349 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.127 4.487 -7.868 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.073 2.155 -7.002 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.774 1.746 -4.587 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.719 2.349 -5.345 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.285 3.443 -4.364 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.975 2.484 -5.390 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.526 4.199 -5.235 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.118 3.572 -6.792 1.00 0.00 H new ATOM 64 N GLN A 7 0.762 3.087 -9.848 1.00 0.00 N ATOM 65 CA GLN A 7 0.557 2.122 -10.925 1.00 0.00 C ATOM 66 C GLN A 7 1.546 0.948 -10.905 1.00 0.00 C ATOM 67 O GLN A 7 1.119 -0.204 -10.912 1.00 0.00 O ATOM 68 CB GLN A 7 0.565 2.886 -12.261 1.00 0.00 C ATOM 69 CG GLN A 7 0.588 2.042 -13.546 1.00 0.00 C ATOM 70 CD GLN A 7 -0.615 1.116 -13.750 1.00 0.00 C ATOM 71 OE1 GLN A 7 -1.190 0.600 -12.795 1.00 0.00 O ATOM 72 NE2 GLN A 7 -0.974 0.881 -15.019 1.00 0.00 N ATOM 0 H GLN A 7 0.712 4.050 -10.181 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.411 1.641 -10.781 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.317 3.525 -12.291 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.435 3.543 -12.271 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.655 2.715 -14.401 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.494 1.436 -13.546 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.470 1.330 -15.783 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -1.752 0.253 -15.221 1.00 0.00 H new ATOM 80 N TRP A 8 2.856 1.230 -10.873 1.00 0.00 N ATOM 81 CA TRP A 8 3.896 0.203 -10.824 1.00 0.00 C ATOM 82 C TRP A 8 3.656 -0.771 -9.661 1.00 0.00 C ATOM 83 O TRP A 8 3.725 -1.986 -9.839 1.00 0.00 O ATOM 84 CB TRP A 8 5.283 0.860 -10.716 1.00 0.00 C ATOM 85 CG TRP A 8 5.566 1.545 -9.412 1.00 0.00 C ATOM 86 CD1 TRP A 8 5.149 2.785 -9.078 1.00 0.00 C ATOM 87 CD2 TRP A 8 6.188 0.999 -8.207 1.00 0.00 C ATOM 88 NE1 TRP A 8 5.426 3.030 -7.750 1.00 0.00 N ATOM 89 CE2 TRP A 8 6.049 1.953 -7.158 1.00 0.00 C ATOM 90 CE3 TRP A 8 6.807 -0.226 -7.876 1.00 0.00 C ATOM 91 CZ2 TRP A 8 6.478 1.698 -5.847 1.00 0.00 C ATOM 92 CZ3 TRP A 8 7.263 -0.486 -6.570 1.00 0.00 C ATOM 93 CH2 TRP A 8 7.093 0.470 -5.554 1.00 0.00 C ATOM 0 H TRP A 8 3.221 2.182 -10.881 1.00 0.00 H new ATOM 0 HA TRP A 8 3.856 -0.373 -11.748 1.00 0.00 H new ATOM 0 HB2 TRP A 8 6.043 0.096 -10.879 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.386 1.588 -11.520 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.670 3.481 -9.751 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.198 3.899 -7.267 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.933 -0.979 -8.640 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.337 2.437 -5.072 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.746 -1.426 -6.347 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.434 0.261 -4.551 1.00 0.00 H new ATOM 104 N LEU A 9 3.358 -0.218 -8.479 1.00 0.00 N ATOM 105 CA LEU A 9 3.128 -0.946 -7.242 1.00 0.00 C ATOM 106 C LEU A 9 1.890 -1.826 -7.421 1.00 0.00 C ATOM 107 O LEU A 9 1.962 -3.038 -7.232 1.00 0.00 O ATOM 108 CB LEU A 9 2.969 0.066 -6.088 1.00 0.00 C ATOM 109 CG LEU A 9 3.515 -0.414 -4.735 1.00 0.00 C ATOM 110 CD1 LEU A 9 3.485 0.745 -3.732 1.00 0.00 C ATOM 111 CD2 LEU A 9 2.680 -1.559 -4.163 1.00 0.00 C ATOM 0 H LEU A 9 3.269 0.791 -8.362 1.00 0.00 H new ATOM 0 HA LEU A 9 3.969 -1.594 -6.996 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.476 0.991 -6.362 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.911 0.304 -5.974 1.00 0.00 H new ATOM 0 HG LEU A 9 4.533 -0.767 -4.898 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.872 0.405 -2.772 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.102 1.563 -4.103 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.459 1.092 -3.607 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.098 -1.871 -3.206 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.653 -1.224 -4.019 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.693 -2.400 -4.856 1.00 0.00 H new ATOM 123 N ALA A 10 0.771 -1.208 -7.824 1.00 0.00 N ATOM 124 CA ALA A 10 -0.505 -1.871 -8.044 1.00 0.00 C ATOM 125 C ALA A 10 -0.352 -3.109 -8.928 1.00 0.00 C ATOM 126 O ALA A 10 -0.783 -4.193 -8.541 1.00 0.00 O ATOM 127 CB ALA A 10 -1.513 -0.882 -8.640 1.00 0.00 C ATOM 0 H ALA A 10 0.736 -0.205 -8.009 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.882 -2.215 -7.081 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.466 -1.386 -8.802 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.656 -0.049 -7.952 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.135 -0.506 -9.591 1.00 0.00 H new ATOM 133 N GLU A 11 0.279 -2.946 -10.097 1.00 0.00 N ATOM 134 CA GLU A 11 0.509 -4.014 -11.059 1.00 0.00 C ATOM 135 C GLU A 11 1.360 -5.135 -10.465 1.00 0.00 C ATOM 136 O GLU A 11 0.917 -6.280 -10.394 1.00 0.00 O ATOM 137 CB GLU A 11 1.184 -3.442 -12.310 1.00 0.00 C ATOM 138 CG GLU A 11 0.211 -2.590 -13.129 1.00 0.00 C ATOM 139 CD GLU A 11 0.928 -1.941 -14.308 1.00 0.00 C ATOM 140 OE1 GLU A 11 1.823 -1.109 -14.041 1.00 0.00 O ATOM 141 OE2 GLU A 11 0.575 -2.287 -15.455 1.00 0.00 O ATOM 0 H GLU A 11 0.649 -2.046 -10.401 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.456 -4.443 -11.327 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.043 -2.837 -12.018 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.563 -4.257 -12.926 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.608 -3.211 -13.492 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.229 -1.820 -12.495 1.00 0.00 H new ATOM 148 N LYS A 12 2.596 -4.809 -10.074 1.00 0.00 N ATOM 149 CA LYS A 12 3.598 -5.793 -9.688 1.00 0.00 C ATOM 150 C LYS A 12 3.159 -6.604 -8.466 1.00 0.00 C ATOM 151 O LYS A 12 3.387 -7.811 -8.422 1.00 0.00 O ATOM 152 CB LYS A 12 4.940 -5.093 -9.441 1.00 0.00 C ATOM 153 CG LYS A 12 5.558 -4.575 -10.747 1.00 0.00 C ATOM 154 CD LYS A 12 6.683 -3.564 -10.488 1.00 0.00 C ATOM 155 CE LYS A 12 7.809 -4.130 -9.615 1.00 0.00 C ATOM 156 NZ LYS A 12 8.892 -3.147 -9.441 1.00 0.00 N ATOM 0 H LYS A 12 2.926 -3.846 -10.018 1.00 0.00 H new ATOM 0 HA LYS A 12 3.716 -6.503 -10.507 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.795 -4.261 -8.752 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.630 -5.788 -8.962 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.950 -5.415 -11.321 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.783 -4.108 -11.355 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.099 -3.239 -11.442 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.266 -2.680 -10.005 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.410 -4.413 -8.641 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.207 -5.036 -10.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.640 -3.557 -8.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.286 -2.897 -10.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.515 -2.292 -8.983 1.00 0.00 H new ATOM 170 N TYR A 13 2.541 -5.950 -7.475 1.00 0.00 N ATOM 171 CA TYR A 13 2.190 -6.581 -6.213 1.00 0.00 C ATOM 172 C TYR A 13 0.849 -7.310 -6.316 1.00 0.00 C ATOM 173 O TYR A 13 0.760 -8.463 -5.898 1.00 0.00 O ATOM 174 CB TYR A 13 2.174 -5.551 -5.074 1.00 0.00 C ATOM 175 CG TYR A 13 3.534 -5.037 -4.618 1.00 0.00 C ATOM 176 CD1 TYR A 13 4.408 -4.389 -5.514 1.00 0.00 C ATOM 177 CD2 TYR A 13 3.889 -5.129 -3.258 1.00 0.00 C ATOM 178 CE1 TYR A 13 5.624 -3.852 -5.061 1.00 0.00 C ATOM 179 CE2 TYR A 13 5.101 -4.584 -2.802 1.00 0.00 C ATOM 180 CZ TYR A 13 5.972 -3.949 -3.704 1.00 0.00 C ATOM 181 OH TYR A 13 7.152 -3.430 -3.258 1.00 0.00 O ATOM 0 H TYR A 13 2.273 -4.967 -7.533 1.00 0.00 H new ATOM 0 HA TYR A 13 2.954 -7.324 -5.984 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.573 -4.698 -5.390 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.670 -5.996 -4.216 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.140 -4.305 -6.557 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.226 -5.621 -2.562 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.291 -3.364 -5.756 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.364 -4.653 -1.757 1.00 0.00 H new ATOM 0 HH TYR A 13 7.233 -3.584 -2.294 1.00 0.00 H new ATOM 191 N PHE A 14 -0.192 -6.643 -6.838 1.00 0.00 N ATOM 192 CA PHE A 14 -1.566 -7.138 -6.783 1.00 0.00 C ATOM 193 C PHE A 14 -2.071 -7.577 -8.160 1.00 0.00 C ATOM 194 O PHE A 14 -2.369 -8.754 -8.360 1.00 0.00 O ATOM 195 CB PHE A 14 -2.480 -6.073 -6.151 1.00 0.00 C ATOM 196 CG PHE A 14 -1.884 -5.326 -4.967 1.00 0.00 C ATOM 197 CD1 PHE A 14 -1.325 -6.030 -3.883 1.00 0.00 C ATOM 198 CD2 PHE A 14 -1.811 -3.921 -4.993 1.00 0.00 C ATOM 199 CE1 PHE A 14 -0.655 -5.334 -2.861 1.00 0.00 C ATOM 200 CE2 PHE A 14 -1.104 -3.229 -3.995 1.00 0.00 C ATOM 201 CZ PHE A 14 -0.522 -3.937 -2.930 1.00 0.00 C ATOM 0 H PHE A 14 -0.099 -5.744 -7.310 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.586 -8.028 -6.153 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.750 -5.348 -6.919 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.403 -6.555 -5.829 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -1.411 -7.106 -3.836 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.301 -3.372 -5.784 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.242 -5.874 -2.022 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.008 -2.154 -4.047 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.027 -3.408 -2.165 1.00 0.00 H new ATOM 211 N GLN A 15 -2.197 -6.629 -9.098 1.00 0.00 N ATOM 212 CA GLN A 15 -2.803 -6.837 -10.406 1.00 0.00 C ATOM 213 C GLN A 15 -1.755 -7.408 -11.366 1.00 0.00 C ATOM 214 O GLN A 15 -1.339 -6.757 -12.323 1.00 0.00 O ATOM 215 CB GLN A 15 -3.418 -5.511 -10.886 1.00 0.00 C ATOM 216 CG GLN A 15 -4.288 -5.679 -12.141 1.00 0.00 C ATOM 217 CD GLN A 15 -4.819 -4.335 -12.635 1.00 0.00 C ATOM 218 OE1 GLN A 15 -6.028 -4.113 -12.662 1.00 0.00 O ATOM 219 NE2 GLN A 15 -3.897 -3.446 -13.023 1.00 0.00 N ATOM 0 H GLN A 15 -1.869 -5.673 -8.958 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.612 -7.566 -10.359 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -4.022 -5.085 -10.085 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.619 -4.800 -11.096 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.704 -6.153 -12.930 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.124 -6.343 -11.920 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.907 -3.686 -12.978 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.185 -2.528 -13.363 1.00 0.00 H new