USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 189 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -128:sc= 0.825 (180deg=-0.98!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N VAL A 4 -5.418 12.190 -5.355 1.00 0.00 N ATOM 72 CA VAL A 4 -4.323 11.589 -4.544 1.00 0.00 C ATOM 73 C VAL A 4 -4.924 10.851 -3.348 1.00 0.00 C ATOM 74 O VAL A 4 -4.412 9.844 -2.901 1.00 0.00 O ATOM 75 CB VAL A 4 -3.387 12.692 -4.048 1.00 0.00 C ATOM 76 CG1 VAL A 4 -2.277 12.075 -3.193 1.00 0.00 C ATOM 77 CG2 VAL A 4 -2.765 13.410 -5.247 1.00 0.00 C ATOM 0 HA VAL A 4 -3.759 10.887 -5.158 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.953 13.405 -3.449 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.610 12.861 -2.840 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.718 11.562 -2.338 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -1.711 11.361 -3.791 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.098 14.196 -4.894 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.200 12.696 -5.846 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.554 13.850 -5.857 1.00 0.00 H new ATOM 87 N PHE A 5 -6.010 11.347 -2.831 1.00 0.00 N ATOM 88 CA PHE A 5 -6.655 10.680 -1.665 1.00 0.00 C ATOM 89 C PHE A 5 -7.162 9.305 -2.085 1.00 0.00 C ATOM 90 O PHE A 5 -7.236 8.390 -1.290 1.00 0.00 O ATOM 91 CB PHE A 5 -7.825 11.531 -1.168 1.00 0.00 C ATOM 92 CG PHE A 5 -7.740 11.680 0.331 1.00 0.00 C ATOM 93 CD1 PHE A 5 -8.304 10.707 1.165 1.00 0.00 C ATOM 94 CD2 PHE A 5 -7.098 12.792 0.889 1.00 0.00 C ATOM 95 CE1 PHE A 5 -8.226 10.845 2.556 1.00 0.00 C ATOM 96 CE2 PHE A 5 -7.020 12.931 2.280 1.00 0.00 C ATOM 97 CZ PHE A 5 -7.584 11.957 3.113 1.00 0.00 C ATOM 0 H PHE A 5 -6.482 12.188 -3.165 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.927 10.568 -0.862 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.802 12.512 -1.643 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.771 11.065 -1.444 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.800 9.849 0.735 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.663 13.543 0.246 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -8.661 10.094 3.199 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.525 13.789 2.710 1.00 0.00 H new ATOM 0 HZ PHE A 5 -7.524 12.064 4.186 1.00 0.00 H new ATOM 107 N LYS A 6 -7.505 9.150 -3.329 1.00 0.00 N ATOM 108 CA LYS A 6 -7.997 7.827 -3.795 1.00 0.00 C ATOM 109 C LYS A 6 -6.877 6.810 -3.640 1.00 0.00 C ATOM 110 O LYS A 6 -7.105 5.658 -3.323 1.00 0.00 O ATOM 111 CB LYS A 6 -8.424 7.916 -5.261 1.00 0.00 C ATOM 112 CG LYS A 6 -9.951 8.001 -5.343 1.00 0.00 C ATOM 113 CD LYS A 6 -10.395 7.849 -6.799 1.00 0.00 C ATOM 114 CE LYS A 6 -11.608 6.919 -6.869 1.00 0.00 C ATOM 115 NZ LYS A 6 -12.723 7.608 -7.581 1.00 0.00 N ATOM 0 H LYS A 6 -7.467 9.878 -4.042 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.859 7.522 -3.201 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.975 8.792 -5.729 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.068 7.043 -5.808 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.402 7.220 -4.731 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.294 8.956 -4.945 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.646 8.824 -7.217 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.579 7.446 -7.399 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.344 5.998 -7.389 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.923 6.638 -5.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.548 6.976 -7.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.980 8.475 -7.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.420 7.855 -8.545 1.00 0.00 H new ATOM 129 N LYS A 7 -5.665 7.230 -3.838 1.00 0.00 N ATOM 130 CA LYS A 7 -4.526 6.293 -3.675 1.00 0.00 C ATOM 131 C LYS A 7 -4.391 5.972 -2.196 1.00 0.00 C ATOM 132 O LYS A 7 -4.023 4.881 -1.808 1.00 0.00 O ATOM 133 CB LYS A 7 -3.237 6.932 -4.196 1.00 0.00 C ATOM 134 CG LYS A 7 -3.005 6.506 -5.647 1.00 0.00 C ATOM 135 CD LYS A 7 -1.538 6.730 -6.017 1.00 0.00 C ATOM 136 CE LYS A 7 -0.786 5.399 -5.952 1.00 0.00 C ATOM 137 NZ LYS A 7 0.012 5.341 -4.695 1.00 0.00 N ATOM 0 H LYS A 7 -5.413 8.181 -4.106 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.704 5.381 -4.244 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.305 8.018 -4.131 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.392 6.628 -3.577 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.267 5.456 -5.775 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.650 7.079 -6.313 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.465 7.152 -7.019 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.085 7.449 -5.334 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.491 4.569 -5.987 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.130 5.297 -6.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.524 4.437 -4.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.694 6.126 -4.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.624 5.420 -3.876 1.00 0.00 H new ATOM 151 N ILE A 8 -4.716 6.917 -1.369 1.00 0.00 N ATOM 152 CA ILE A 8 -4.647 6.687 0.095 1.00 0.00 C ATOM 153 C ILE A 8 -5.820 5.800 0.482 1.00 0.00 C ATOM 154 O ILE A 8 -5.738 4.980 1.374 1.00 0.00 O ATOM 155 CB ILE A 8 -4.745 8.024 0.833 1.00 0.00 C ATOM 156 CG1 ILE A 8 -3.425 8.784 0.681 1.00 0.00 C ATOM 157 CG2 ILE A 8 -5.024 7.770 2.315 1.00 0.00 C ATOM 158 CD1 ILE A 8 -3.390 9.955 1.666 1.00 0.00 C ATOM 0 H ILE A 8 -5.029 7.847 -1.646 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.704 6.211 0.362 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.556 8.617 0.410 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.585 8.115 0.866 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.321 9.151 -0.340 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.094 8.722 2.841 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.964 7.228 2.421 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.214 7.179 2.742 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.449 10.495 1.556 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.221 10.629 1.460 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.474 9.576 2.685 1.00 0.00 H new ATOM 170 N GLU A 9 -6.914 5.966 -0.201 1.00 0.00 N ATOM 171 CA GLU A 9 -8.117 5.141 0.096 1.00 0.00 C ATOM 172 C GLU A 9 -7.825 3.689 -0.263 1.00 0.00 C ATOM 173 O GLU A 9 -8.198 2.771 0.441 1.00 0.00 O ATOM 174 CB GLU A 9 -9.304 5.646 -0.724 1.00 0.00 C ATOM 175 CG GLU A 9 -10.529 5.784 0.183 1.00 0.00 C ATOM 176 CD GLU A 9 -10.224 6.776 1.306 1.00 0.00 C ATOM 177 OE1 GLU A 9 -9.531 7.745 1.041 1.00 0.00 O ATOM 178 OE2 GLU A 9 -10.689 6.551 2.411 1.00 0.00 O ATOM 0 H GLU A 9 -7.029 6.641 -0.957 1.00 0.00 H new ATOM 0 HA GLU A 9 -8.360 5.215 1.156 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.064 6.608 -1.177 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.518 4.954 -1.539 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -11.387 6.127 -0.396 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -10.795 4.814 0.603 1.00 0.00 H new ATOM 185 N LYS A 10 -7.156 3.478 -1.357 1.00 0.00 N ATOM 186 CA LYS A 10 -6.825 2.089 -1.778 1.00 0.00 C ATOM 187 C LYS A 10 -5.565 1.625 -1.045 1.00 0.00 C ATOM 188 O LYS A 10 -5.286 0.447 -0.954 1.00 0.00 O ATOM 189 CB LYS A 10 -6.581 2.055 -3.289 1.00 0.00 C ATOM 190 CG LYS A 10 -7.789 1.429 -3.987 1.00 0.00 C ATOM 191 CD LYS A 10 -7.499 -0.044 -4.288 1.00 0.00 C ATOM 192 CE LYS A 10 -6.721 -0.153 -5.601 1.00 0.00 C ATOM 193 NZ LYS A 10 -7.660 -0.487 -6.708 1.00 0.00 N ATOM 0 H LYS A 10 -6.821 4.211 -1.983 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.655 1.426 -1.533 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.414 3.065 -3.664 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.682 1.480 -3.510 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.673 1.515 -3.354 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.006 1.964 -4.912 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.924 -0.486 -3.474 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.432 -0.602 -4.359 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.211 0.787 -5.813 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.952 -0.921 -5.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.132 -0.561 -7.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.127 -1.394 -6.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.378 0.261 -6.792 1.00 0.00 H new ATOM 207 N LYS A 11 -4.805 2.544 -0.519 1.00 0.00 N ATOM 208 CA LYS A 11 -3.566 2.160 0.213 1.00 0.00 C ATOM 209 C LYS A 11 -3.943 1.384 1.471 1.00 0.00 C ATOM 210 O LYS A 11 -3.199 0.552 1.951 1.00 0.00 O ATOM 211 CB LYS A 11 -2.786 3.417 0.601 1.00 0.00 C ATOM 212 CG LYS A 11 -1.288 3.105 0.618 1.00 0.00 C ATOM 213 CD LYS A 11 -0.679 3.593 1.934 1.00 0.00 C ATOM 214 CE LYS A 11 -1.004 2.596 3.048 1.00 0.00 C ATOM 215 NZ LYS A 11 0.237 2.274 3.806 1.00 0.00 N ATOM 0 H LYS A 11 -4.989 3.546 -0.564 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.944 1.536 -0.429 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.993 4.219 -0.107 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.106 3.768 1.582 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.128 2.033 0.507 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.795 3.590 -0.225 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.401 3.699 1.830 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.073 4.577 2.186 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.754 3.016 3.719 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.430 1.687 2.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.015 1.596 4.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.939 1.856 3.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.625 3.144 4.223 1.00 0.00 H new ATOM 229 N TRP A 12 -5.096 1.651 2.008 1.00 0.00 N ATOM 230 CA TRP A 12 -5.533 0.932 3.237 1.00 0.00 C ATOM 231 C TRP A 12 -6.120 -0.423 2.854 1.00 0.00 C ATOM 232 O TRP A 12 -5.709 -1.455 3.345 1.00 0.00 O ATOM 233 CB TRP A 12 -6.594 1.761 3.964 1.00 0.00 C ATOM 234 CG TRP A 12 -5.928 2.696 4.923 1.00 0.00 C ATOM 235 CD1 TRP A 12 -5.370 3.882 4.589 1.00 0.00 C ATOM 236 CD2 TRP A 12 -5.743 2.546 6.360 1.00 0.00 C ATOM 237 NE1 TRP A 12 -4.854 4.469 5.731 1.00 0.00 N ATOM 238 CE2 TRP A 12 -5.059 3.684 6.847 1.00 0.00 C ATOM 239 CE3 TRP A 12 -6.097 1.542 7.279 1.00 0.00 C ATOM 240 CZ2 TRP A 12 -4.737 3.822 8.199 1.00 0.00 C ATOM 241 CZ3 TRP A 12 -5.777 1.678 8.640 1.00 0.00 C ATOM 242 CH2 TRP A 12 -5.098 2.815 9.098 1.00 0.00 C ATOM 0 H TRP A 12 -5.759 2.338 1.649 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.676 0.783 3.894 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -7.187 2.324 3.243 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.281 1.104 4.498 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -5.333 4.302 3.595 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -4.380 5.372 5.746 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -6.618 0.661 6.936 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -4.213 4.700 8.547 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -6.056 0.902 9.337 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -4.854 2.913 10.145 1.00 0.00 H new ATOM 253 N LYS A 13 -7.081 -0.423 1.979 1.00 0.00 N ATOM 254 CA LYS A 13 -7.711 -1.706 1.556 1.00 0.00 C ATOM 255 C LYS A 13 -6.643 -2.633 0.976 1.00 0.00 C ATOM 256 O LYS A 13 -6.753 -3.841 1.040 1.00 0.00 O ATOM 257 CB LYS A 13 -8.783 -1.426 0.499 1.00 0.00 C ATOM 258 CG LYS A 13 -9.186 -2.732 -0.191 1.00 0.00 C ATOM 259 CD LYS A 13 -9.629 -3.753 0.859 1.00 0.00 C ATOM 260 CE LYS A 13 -9.589 -5.157 0.255 1.00 0.00 C ATOM 261 NZ LYS A 13 -8.205 -5.702 0.354 1.00 0.00 N ATOM 0 H LYS A 13 -7.461 0.413 1.535 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.173 -2.186 2.419 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.655 -0.966 0.965 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.404 -0.717 -0.237 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.996 -2.547 -0.897 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.347 -3.126 -0.764 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.975 -3.702 1.730 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.637 -3.522 1.203 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.287 -5.810 0.779 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.905 -5.125 -0.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.896 -6.037 -0.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.561 -4.956 0.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.191 -6.495 1.027 1.00 0.00 H new ATOM 275 N VAL A 14 -5.608 -2.075 0.422 1.00 0.00 N ATOM 276 CA VAL A 14 -4.526 -2.923 -0.151 1.00 0.00 C ATOM 277 C VAL A 14 -3.569 -3.325 0.966 1.00 0.00 C ATOM 278 O VAL A 14 -3.000 -4.398 0.961 1.00 0.00 O ATOM 279 CB VAL A 14 -3.764 -2.141 -1.224 1.00 0.00 C ATOM 280 CG1 VAL A 14 -4.740 -1.672 -2.305 1.00 0.00 C ATOM 281 CG2 VAL A 14 -3.089 -0.926 -0.585 1.00 0.00 C ATOM 0 H VAL A 14 -5.462 -1.069 0.340 1.00 0.00 H new ATOM 0 HA VAL A 14 -4.961 -3.813 -0.605 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.007 -2.784 -1.673 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -4.197 -1.115 -3.069 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -5.222 -2.537 -2.760 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -5.498 -1.029 -1.857 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.546 -0.368 -1.348 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.846 -0.283 -0.136 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.393 -1.259 0.185 1.00 0.00 H new ATOM 291 N PHE A 15 -3.393 -2.467 1.929 1.00 0.00 N ATOM 292 CA PHE A 15 -2.478 -2.786 3.060 1.00 0.00 C ATOM 293 C PHE A 15 -3.019 -3.992 3.822 1.00 0.00 C ATOM 294 O PHE A 15 -2.275 -4.832 4.288 1.00 0.00 O ATOM 295 CB PHE A 15 -2.387 -1.582 4.000 1.00 0.00 C ATOM 296 CG PHE A 15 -1.516 -1.929 5.184 1.00 0.00 C ATOM 297 CD1 PHE A 15 -1.982 -2.821 6.158 1.00 0.00 C ATOM 298 CD2 PHE A 15 -0.244 -1.359 5.309 1.00 0.00 C ATOM 299 CE1 PHE A 15 -1.176 -3.142 7.257 1.00 0.00 C ATOM 300 CE2 PHE A 15 0.563 -1.680 6.408 1.00 0.00 C ATOM 301 CZ PHE A 15 0.097 -2.572 7.381 1.00 0.00 C ATOM 0 H PHE A 15 -3.845 -1.554 1.983 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.485 -3.016 2.673 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.973 -0.724 3.470 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.383 -1.297 4.339 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.963 -3.261 6.061 1.00 0.00 H new ATOM 0 HD2 PHE A 15 0.116 -0.671 4.558 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.536 -3.829 8.009 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.544 -1.239 6.505 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.720 -2.821 8.228 1.00 0.00 H new ATOM 311 N LYS A 16 -4.308 -4.082 3.946 1.00 0.00 N ATOM 312 CA LYS A 16 -4.909 -5.235 4.671 1.00 0.00 C ATOM 313 C LYS A 16 -4.699 -6.506 3.851 1.00 0.00 C ATOM 314 O LYS A 16 -4.692 -7.604 4.373 1.00 0.00 O ATOM 315 CB LYS A 16 -6.406 -4.993 4.869 1.00 0.00 C ATOM 316 CG LYS A 16 -6.673 -4.594 6.321 1.00 0.00 C ATOM 317 CD LYS A 16 -8.071 -5.059 6.731 1.00 0.00 C ATOM 318 CE LYS A 16 -8.135 -5.207 8.253 1.00 0.00 C ATOM 319 NZ LYS A 16 -8.026 -6.647 8.616 1.00 0.00 N ATOM 0 H LYS A 16 -4.976 -3.406 3.576 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.432 -5.344 5.645 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.750 -4.207 4.196 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.967 -5.894 4.620 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.924 -5.040 6.975 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.591 -3.513 6.433 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.818 -4.341 6.393 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.304 -6.010 6.253 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.328 -4.641 8.718 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.071 -4.796 8.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.069 -6.749 9.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.811 -7.175 8.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.122 -7.025 8.269 1.00 0.00 H new ATOM 333 N LYS A 17 -4.523 -6.362 2.569 1.00 0.00 N ATOM 334 CA LYS A 17 -4.306 -7.554 1.705 1.00 0.00 C ATOM 335 C LYS A 17 -2.931 -8.148 2.003 1.00 0.00 C ATOM 336 O LYS A 17 -2.737 -9.346 1.978 1.00 0.00 O ATOM 337 CB LYS A 17 -4.380 -7.141 0.234 1.00 0.00 C ATOM 338 CG LYS A 17 -4.032 -8.339 -0.651 1.00 0.00 C ATOM 339 CD LYS A 17 -4.975 -8.375 -1.855 1.00 0.00 C ATOM 340 CE LYS A 17 -5.733 -9.704 -1.872 1.00 0.00 C ATOM 341 NZ LYS A 17 -5.500 -10.392 -3.173 1.00 0.00 N ATOM 0 H LYS A 17 -4.520 -5.467 2.080 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.076 -8.298 1.908 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.380 -6.779 -0.003 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.690 -6.320 0.041 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.998 -8.268 -0.988 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.118 -9.264 -0.080 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.678 -7.544 -1.804 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.408 -8.256 -2.778 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.399 -10.336 -1.049 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.799 -9.529 -1.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.015 -11.295 -3.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.839 -9.790 -3.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.483 -10.572 -3.293 1.00 0.00 H new ATOM 355 N ILE A 18 -1.976 -7.312 2.285 1.00 0.00 N ATOM 356 CA ILE A 18 -0.608 -7.814 2.589 1.00 0.00 C ATOM 357 C ILE A 18 -0.650 -8.669 3.845 1.00 0.00 C ATOM 358 O ILE A 18 0.012 -9.681 3.943 1.00 0.00 O ATOM 359 CB ILE A 18 0.338 -6.632 2.803 1.00 0.00 C ATOM 360 CG1 ILE A 18 0.580 -5.925 1.467 1.00 0.00 C ATOM 361 CG2 ILE A 18 1.669 -7.138 3.361 1.00 0.00 C ATOM 362 CD1 ILE A 18 1.611 -4.811 1.659 1.00 0.00 C ATOM 0 H ILE A 18 -2.083 -6.298 2.319 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.248 -8.415 1.753 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.109 -5.932 3.509 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.935 -6.640 0.724 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.354 -5.509 1.089 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.343 -6.295 3.514 1.00 0.00 H new ATOM 0 HG22 ILE A 18 1.497 -7.642 4.312 1.00 0.00 H new ATOM 0 HG23 ILE A 18 2.117 -7.838 2.656 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.784 -4.307 0.708 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.238 -4.092 2.388 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.547 -5.239 2.018 1.00 0.00 H new ATOM 374 N GLU A 19 -1.428 -8.278 4.805 1.00 0.00 N ATOM 375 CA GLU A 19 -1.515 -9.083 6.051 1.00 0.00 C ATOM 376 C GLU A 19 -1.762 -10.538 5.673 1.00 0.00 C ATOM 377 O GLU A 19 -1.195 -11.449 6.242 1.00 0.00 O ATOM 378 CB GLU A 19 -2.667 -8.569 6.919 1.00 0.00 C ATOM 379 CG GLU A 19 -2.762 -9.414 8.191 1.00 0.00 C ATOM 380 CD GLU A 19 -4.113 -9.169 8.866 1.00 0.00 C ATOM 381 OE1 GLU A 19 -4.942 -8.506 8.265 1.00 0.00 O ATOM 382 OE2 GLU A 19 -4.297 -9.648 9.973 1.00 0.00 O ATOM 0 H GLU A 19 -2.007 -7.439 4.784 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.586 -8.999 6.615 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.504 -7.522 7.176 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.604 -8.619 6.365 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.651 -10.471 7.948 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.951 -9.157 8.872 1.00 0.00 H new ATOM 389 N LYS A 20 -2.597 -10.757 4.700 1.00 0.00 N ATOM 390 CA LYS A 20 -2.886 -12.150 4.262 1.00 0.00 C ATOM 391 C LYS A 20 -1.659 -12.711 3.549 1.00 0.00 C ATOM 392 O LYS A 20 -1.442 -13.906 3.503 1.00 0.00 O ATOM 393 CB LYS A 20 -4.079 -12.148 3.303 1.00 0.00 C ATOM 394 CG LYS A 20 -4.389 -13.582 2.869 1.00 0.00 C ATOM 395 CD LYS A 20 -4.852 -14.394 4.081 1.00 0.00 C ATOM 396 CE LYS A 20 -5.807 -15.498 3.621 1.00 0.00 C ATOM 397 NZ LYS A 20 -5.978 -16.493 4.717 1.00 0.00 N ATOM 0 H LYS A 20 -3.094 -10.030 4.186 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.123 -12.767 5.129 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.949 -11.708 3.790 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.857 -11.533 2.431 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.163 -13.582 2.101 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.503 -14.039 2.428 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.992 -14.831 4.590 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.351 -13.743 4.799 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.772 -15.070 3.350 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.413 -15.986 2.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.627 -17.244 4.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.055 -16.909 4.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.372 -16.021 5.556 1.00 0.00 H new ATOM 411 N ALA A 21 -0.848 -11.852 3.002 1.00 0.00 N ATOM 412 CA ALA A 21 0.376 -12.324 2.298 1.00 0.00 C ATOM 413 C ALA A 21 1.572 -12.217 3.245 1.00 0.00 C ATOM 414 O ALA A 21 2.657 -12.675 2.945 1.00 0.00 O ATOM 415 CB ALA A 21 0.621 -11.456 1.062 1.00 0.00 C ATOM 0 H ALA A 21 -0.980 -10.841 3.012 1.00 0.00 H new ATOM 0 HA ALA A 21 0.246 -13.361 1.989 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.517 -11.802 0.547 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.235 -11.529 0.391 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.755 -10.418 1.367 1.00 0.00 H new