USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=3 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+ -133:sc= -0.957 (180deg=-4.03!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0306) USER MOD Single : A 13 LYS NZ :NH3+ -163:sc= 0.669 (180deg=-0.292!) 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 -6.903 12.830 -4.547 1.00 0.00 N ATOM 72 CA VAL A 4 -5.623 12.125 -4.256 1.00 0.00 C ATOM 73 C VAL A 4 -5.824 11.177 -3.075 1.00 0.00 C ATOM 74 O VAL A 4 -5.207 10.135 -2.987 1.00 0.00 O ATOM 75 CB VAL A 4 -4.541 13.150 -3.913 1.00 0.00 C ATOM 76 CG1 VAL A 4 -3.303 12.428 -3.379 1.00 0.00 C ATOM 77 CG2 VAL A 4 -4.167 13.935 -5.173 1.00 0.00 C ATOM 0 HA VAL A 4 -5.314 11.554 -5.132 1.00 0.00 H new ATOM 0 HB VAL A 4 -4.918 13.835 -3.153 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.532 13.159 -3.135 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -3.567 11.867 -2.483 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.926 11.743 -4.138 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.396 14.666 -4.931 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.790 13.248 -5.931 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.048 14.450 -5.556 1.00 0.00 H new ATOM 87 N PHE A 5 -6.688 11.535 -2.171 1.00 0.00 N ATOM 88 CA PHE A 5 -6.941 10.662 -0.991 1.00 0.00 C ATOM 89 C PHE A 5 -7.408 9.292 -1.467 1.00 0.00 C ATOM 90 O PHE A 5 -7.192 8.289 -0.817 1.00 0.00 O ATOM 91 CB PHE A 5 -8.016 11.296 -0.106 1.00 0.00 C ATOM 92 CG PHE A 5 -8.163 10.495 1.166 1.00 0.00 C ATOM 93 CD1 PHE A 5 -7.166 10.548 2.147 1.00 0.00 C ATOM 94 CD2 PHE A 5 -9.298 9.700 1.364 1.00 0.00 C ATOM 95 CE1 PHE A 5 -7.303 9.806 3.325 1.00 0.00 C ATOM 96 CE2 PHE A 5 -9.437 8.958 2.543 1.00 0.00 C ATOM 97 CZ PHE A 5 -8.438 9.011 3.524 1.00 0.00 C ATOM 0 H PHE A 5 -7.233 12.397 -2.197 1.00 0.00 H new ATOM 0 HA PHE A 5 -6.022 10.551 -0.415 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.746 12.325 0.130 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.966 11.329 -0.639 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.291 11.162 1.994 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -10.067 9.659 0.607 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.533 9.846 4.081 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -10.313 8.345 2.696 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.544 8.439 4.434 1.00 0.00 H new ATOM 107 N LYS A 6 -8.042 9.240 -2.601 1.00 0.00 N ATOM 108 CA LYS A 6 -8.516 7.930 -3.120 1.00 0.00 C ATOM 109 C LYS A 6 -7.312 7.028 -3.354 1.00 0.00 C ATOM 110 O LYS A 6 -7.362 5.834 -3.138 1.00 0.00 O ATOM 111 CB LYS A 6 -9.275 8.134 -4.433 1.00 0.00 C ATOM 112 CG LYS A 6 -10.584 7.342 -4.393 1.00 0.00 C ATOM 113 CD LYS A 6 -11.696 8.223 -3.820 1.00 0.00 C ATOM 114 CE LYS A 6 -12.878 7.347 -3.403 1.00 0.00 C ATOM 115 NZ LYS A 6 -13.961 8.206 -2.843 1.00 0.00 N ATOM 0 H LYS A 6 -8.253 10.045 -3.190 1.00 0.00 H new ATOM 0 HA LYS A 6 -9.187 7.469 -2.395 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.483 9.193 -4.585 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.664 7.805 -5.274 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.850 7.008 -5.396 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.462 6.448 -3.781 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.325 8.783 -2.962 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -12.015 8.953 -4.564 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -13.250 6.788 -4.261 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.558 6.616 -2.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -14.765 7.610 -2.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -13.602 8.721 -2.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -14.272 8.887 -3.565 1.00 0.00 H new ATOM 129 N LYS A 7 -6.223 7.596 -3.774 1.00 0.00 N ATOM 130 CA LYS A 7 -5.005 6.776 -4.001 1.00 0.00 C ATOM 131 C LYS A 7 -4.485 6.317 -2.648 1.00 0.00 C ATOM 132 O LYS A 7 -3.944 5.239 -2.502 1.00 0.00 O ATOM 133 CB LYS A 7 -3.938 7.607 -4.717 1.00 0.00 C ATOM 134 CG LYS A 7 -4.052 7.392 -6.227 1.00 0.00 C ATOM 135 CD LYS A 7 -2.849 6.585 -6.720 1.00 0.00 C ATOM 136 CE LYS A 7 -3.297 5.164 -7.070 1.00 0.00 C ATOM 137 NZ LYS A 7 -3.723 4.459 -5.829 1.00 0.00 N ATOM 0 H LYS A 7 -6.122 8.592 -3.970 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.243 5.915 -4.625 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.064 8.663 -4.479 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.945 7.319 -4.372 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.977 6.865 -6.461 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.094 8.353 -6.740 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.409 7.065 -7.594 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.077 6.555 -5.951 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.120 5.196 -7.784 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.481 4.621 -7.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.292 3.513 -5.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.416 5.003 -4.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.759 4.368 -5.820 1.00 0.00 H new ATOM 151 N ILE A 8 -4.677 7.126 -1.652 1.00 0.00 N ATOM 152 CA ILE A 8 -4.232 6.747 -0.289 1.00 0.00 C ATOM 153 C ILE A 8 -5.197 5.697 0.233 1.00 0.00 C ATOM 154 O ILE A 8 -4.835 4.791 0.956 1.00 0.00 O ATOM 155 CB ILE A 8 -4.257 7.976 0.618 1.00 0.00 C ATOM 156 CG1 ILE A 8 -3.144 8.938 0.199 1.00 0.00 C ATOM 157 CG2 ILE A 8 -4.044 7.544 2.068 1.00 0.00 C ATOM 158 CD1 ILE A 8 -3.033 10.070 1.223 1.00 0.00 C ATOM 0 H ILE A 8 -5.126 8.039 -1.723 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.216 6.353 -0.309 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.221 8.476 0.529 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.196 8.405 0.127 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.355 9.347 -0.789 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.062 8.421 2.715 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.838 6.858 2.364 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.080 7.044 2.161 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.240 10.755 0.924 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.979 10.610 1.273 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.801 9.653 2.203 1.00 0.00 H new ATOM 170 N GLU A 9 -6.432 5.820 -0.151 1.00 0.00 N ATOM 171 CA GLU A 9 -7.458 4.836 0.292 1.00 0.00 C ATOM 172 C GLU A 9 -7.151 3.481 -0.335 1.00 0.00 C ATOM 173 O GLU A 9 -7.259 2.448 0.296 1.00 0.00 O ATOM 174 CB GLU A 9 -8.846 5.306 -0.149 1.00 0.00 C ATOM 175 CG GLU A 9 -9.870 4.955 0.932 1.00 0.00 C ATOM 176 CD GLU A 9 -9.763 3.468 1.273 1.00 0.00 C ATOM 177 OE1 GLU A 9 -9.727 2.670 0.351 1.00 0.00 O ATOM 178 OE2 GLU A 9 -9.719 3.152 2.451 1.00 0.00 O ATOM 0 H GLU A 9 -6.780 6.564 -0.756 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.440 4.750 1.378 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.839 6.382 -0.323 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.120 4.832 -1.092 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -9.694 5.557 1.824 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -10.876 5.188 0.584 1.00 0.00 H new ATOM 185 N LYS A 10 -6.763 3.485 -1.576 1.00 0.00 N ATOM 186 CA LYS A 10 -6.439 2.203 -2.262 1.00 0.00 C ATOM 187 C LYS A 10 -5.178 1.608 -1.642 1.00 0.00 C ATOM 188 O LYS A 10 -4.981 0.410 -1.634 1.00 0.00 O ATOM 189 CB LYS A 10 -6.205 2.462 -3.752 1.00 0.00 C ATOM 190 CG LYS A 10 -6.759 1.291 -4.568 1.00 0.00 C ATOM 191 CD LYS A 10 -5.727 0.862 -5.612 1.00 0.00 C ATOM 192 CE LYS A 10 -6.292 -0.288 -6.448 1.00 0.00 C ATOM 193 NZ LYS A 10 -5.743 -1.580 -5.947 1.00 0.00 N ATOM 0 H LYS A 10 -6.655 4.322 -2.149 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.269 1.506 -2.146 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.692 3.390 -4.051 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.140 2.584 -3.948 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.995 0.455 -3.910 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -7.688 1.583 -5.058 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.475 1.704 -6.257 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.806 0.550 -5.121 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.380 -0.295 -6.388 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.031 -0.152 -7.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.126 -2.363 -6.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.706 -1.570 -6.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.013 -1.709 -4.951 1.00 0.00 H new ATOM 207 N LYS A 11 -4.327 2.439 -1.112 1.00 0.00 N ATOM 208 CA LYS A 11 -3.083 1.925 -0.479 1.00 0.00 C ATOM 209 C LYS A 11 -3.450 1.237 0.831 1.00 0.00 C ATOM 210 O LYS A 11 -2.792 0.316 1.273 1.00 0.00 O ATOM 211 CB LYS A 11 -2.125 3.086 -0.200 1.00 0.00 C ATOM 212 CG LYS A 11 -0.696 2.553 -0.082 1.00 0.00 C ATOM 213 CD LYS A 11 0.012 2.684 -1.432 1.00 0.00 C ATOM 214 CE LYS A 11 1.497 2.362 -1.263 1.00 0.00 C ATOM 215 NZ LYS A 11 1.666 0.896 -1.047 1.00 0.00 N ATOM 0 H LYS A 11 -4.439 3.453 -1.090 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.593 1.217 -1.147 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.185 3.821 -1.002 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.412 3.595 0.720 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.151 3.109 0.681 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.711 1.510 0.233 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.438 2.006 -2.158 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.110 3.695 -1.822 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.051 2.676 -2.147 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.906 2.915 -0.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.679 0.664 -1.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.221 0.624 -0.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.215 0.376 -1.827 1.00 0.00 H new ATOM 229 N TRP A 12 -4.508 1.675 1.449 1.00 0.00 N ATOM 230 CA TRP A 12 -4.940 1.048 2.727 1.00 0.00 C ATOM 231 C TRP A 12 -5.506 -0.337 2.433 1.00 0.00 C ATOM 232 O TRP A 12 -5.039 -1.337 2.943 1.00 0.00 O ATOM 233 CB TRP A 12 -6.018 1.912 3.384 1.00 0.00 C ATOM 234 CG TRP A 12 -5.960 1.744 4.869 1.00 0.00 C ATOM 235 CD1 TRP A 12 -4.880 2.013 5.639 1.00 0.00 C ATOM 236 CD2 TRP A 12 -7.003 1.278 5.774 1.00 0.00 C ATOM 237 NE1 TRP A 12 -5.194 1.741 6.958 1.00 0.00 N ATOM 238 CE2 TRP A 12 -6.490 1.286 7.093 1.00 0.00 C ATOM 239 CE3 TRP A 12 -8.330 0.853 5.581 1.00 0.00 C ATOM 240 CZ2 TRP A 12 -7.267 0.886 8.182 1.00 0.00 C ATOM 241 CZ3 TRP A 12 -9.114 0.451 6.675 1.00 0.00 C ATOM 242 CH2 TRP A 12 -8.583 0.467 7.973 1.00 0.00 C ATOM 0 H TRP A 12 -5.095 2.443 1.123 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.088 0.963 3.402 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.870 2.959 3.120 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.003 1.627 3.014 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -3.929 2.380 5.282 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -4.546 1.862 7.737 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -8.749 0.836 4.586 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -6.853 0.900 9.179 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -10.132 0.128 6.516 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -9.191 0.156 8.810 1.00 0.00 H new ATOM 253 N LYS A 13 -6.501 -0.398 1.601 1.00 0.00 N ATOM 254 CA LYS A 13 -7.105 -1.713 1.252 1.00 0.00 C ATOM 255 C LYS A 13 -6.028 -2.610 0.651 1.00 0.00 C ATOM 256 O LYS A 13 -6.100 -3.821 0.719 1.00 0.00 O ATOM 257 CB LYS A 13 -8.230 -1.509 0.233 1.00 0.00 C ATOM 258 CG LYS A 13 -9.050 -2.796 0.113 1.00 0.00 C ATOM 259 CD LYS A 13 -8.977 -3.316 -1.325 1.00 0.00 C ATOM 260 CE LYS A 13 -8.541 -4.782 -1.316 1.00 0.00 C ATOM 261 NZ LYS A 13 -7.055 -4.859 -1.263 1.00 0.00 N ATOM 0 H LYS A 13 -6.926 0.409 1.144 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.515 -2.178 2.148 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.871 -0.684 0.544 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.812 -1.240 -0.737 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.668 -3.549 0.803 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.087 -2.606 0.390 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.949 -3.218 -1.808 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.272 -2.719 -1.903 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.973 -5.295 -0.457 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.910 -5.288 -2.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.747 -5.812 -1.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.648 -4.158 -1.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.731 -4.661 -0.295 1.00 0.00 H new ATOM 275 N VAL A 14 -5.023 -2.019 0.074 1.00 0.00 N ATOM 276 CA VAL A 14 -3.925 -2.826 -0.525 1.00 0.00 C ATOM 277 C VAL A 14 -3.059 -3.390 0.596 1.00 0.00 C ATOM 278 O VAL A 14 -2.637 -4.527 0.565 1.00 0.00 O ATOM 279 CB VAL A 14 -3.076 -1.937 -1.433 1.00 0.00 C ATOM 280 CG1 VAL A 14 -1.768 -2.653 -1.776 1.00 0.00 C ATOM 281 CG2 VAL A 14 -3.850 -1.642 -2.718 1.00 0.00 C ATOM 0 H VAL A 14 -4.913 -1.008 -0.010 1.00 0.00 H new ATOM 0 HA VAL A 14 -4.343 -3.643 -1.114 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.850 -1.002 -0.920 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.164 -2.017 -2.424 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.218 -2.864 -0.859 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.989 -3.588 -2.290 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.247 -1.008 -3.368 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.075 -2.578 -3.230 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -4.780 -1.130 -2.473 1.00 0.00 H new ATOM 291 N PHE A 15 -2.800 -2.595 1.588 1.00 0.00 N ATOM 292 CA PHE A 15 -1.968 -3.067 2.729 1.00 0.00 C ATOM 293 C PHE A 15 -2.709 -4.184 3.458 1.00 0.00 C ATOM 294 O PHE A 15 -2.120 -5.134 3.935 1.00 0.00 O ATOM 295 CB PHE A 15 -1.713 -1.907 3.695 1.00 0.00 C ATOM 296 CG PHE A 15 -0.291 -1.973 4.197 1.00 0.00 C ATOM 297 CD1 PHE A 15 0.014 -2.725 5.338 1.00 0.00 C ATOM 298 CD2 PHE A 15 0.722 -1.281 3.524 1.00 0.00 C ATOM 299 CE1 PHE A 15 1.332 -2.785 5.805 1.00 0.00 C ATOM 300 CE2 PHE A 15 2.040 -1.341 3.990 1.00 0.00 C ATOM 301 CZ PHE A 15 2.345 -2.094 5.131 1.00 0.00 C ATOM 0 H PHE A 15 -3.129 -1.632 1.662 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.014 -3.440 2.357 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.889 -0.956 3.192 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.408 -1.958 4.533 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.768 -3.259 5.858 1.00 0.00 H new ATOM 0 HD2 PHE A 15 0.486 -0.700 2.644 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.567 -3.365 6.685 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.822 -0.807 3.470 1.00 0.00 H new ATOM 0 HZ PHE A 15 3.362 -2.141 5.491 1.00 0.00 H new ATOM 311 N LYS A 16 -3.999 -4.071 3.543 1.00 0.00 N ATOM 312 CA LYS A 16 -4.802 -5.114 4.238 1.00 0.00 C ATOM 313 C LYS A 16 -4.673 -6.441 3.489 1.00 0.00 C ATOM 314 O LYS A 16 -4.868 -7.502 4.047 1.00 0.00 O ATOM 315 CB LYS A 16 -6.271 -4.687 4.270 1.00 0.00 C ATOM 316 CG LYS A 16 -6.998 -5.435 5.389 1.00 0.00 C ATOM 317 CD LYS A 16 -8.508 -5.245 5.230 1.00 0.00 C ATOM 318 CE LYS A 16 -9.014 -4.260 6.285 1.00 0.00 C ATOM 319 NZ LYS A 16 -9.629 -3.082 5.611 1.00 0.00 N ATOM 0 H LYS A 16 -4.539 -3.296 3.159 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.436 -5.236 5.257 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.344 -3.611 4.430 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.743 -4.899 3.311 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.748 -6.495 5.355 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.674 -5.063 6.361 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.735 -4.872 4.231 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.019 -6.202 5.337 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.746 -4.746 6.930 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.190 -3.939 6.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.973 -2.412 6.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.918 -2.614 5.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.425 -3.396 5.021 1.00 0.00 H new ATOM 333 N LYS A 17 -4.348 -6.388 2.229 1.00 0.00 N ATOM 334 CA LYS A 17 -4.211 -7.646 1.442 1.00 0.00 C ATOM 335 C LYS A 17 -2.967 -8.408 1.904 1.00 0.00 C ATOM 336 O LYS A 17 -2.944 -9.622 1.929 1.00 0.00 O ATOM 337 CB LYS A 17 -4.115 -7.316 -0.057 1.00 0.00 C ATOM 338 CG LYS A 17 -2.674 -6.957 -0.438 1.00 0.00 C ATOM 339 CD LYS A 17 -1.944 -8.214 -0.916 1.00 0.00 C ATOM 340 CE LYS A 17 -2.358 -8.528 -2.354 1.00 0.00 C ATOM 341 NZ LYS A 17 -1.207 -9.136 -3.081 1.00 0.00 N ATOM 0 H LYS A 17 -4.171 -5.529 1.709 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.087 -8.273 1.604 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -4.451 -8.170 -0.645 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.778 -6.484 -0.295 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.672 -6.201 -1.224 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.156 -6.527 0.419 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.866 -8.064 -0.861 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.182 -9.056 -0.266 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.207 -9.212 -2.358 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.680 -7.617 -2.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.488 -9.350 -4.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.409 -8.469 -3.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.920 -10.014 -2.604 1.00 0.00 H new ATOM 355 N ILE A 18 -1.935 -7.705 2.267 1.00 0.00 N ATOM 356 CA ILE A 18 -0.695 -8.389 2.727 1.00 0.00 C ATOM 357 C ILE A 18 -0.900 -8.922 4.138 1.00 0.00 C ATOM 358 O ILE A 18 -0.283 -9.886 4.542 1.00 0.00 O ATOM 359 CB ILE A 18 0.479 -7.408 2.705 1.00 0.00 C ATOM 360 CG1 ILE A 18 0.205 -6.258 3.676 1.00 0.00 C ATOM 361 CG2 ILE A 18 0.650 -6.849 1.291 1.00 0.00 C ATOM 362 CD1 ILE A 18 1.475 -5.953 4.473 1.00 0.00 C ATOM 0 H ILE A 18 -1.895 -6.686 2.266 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.473 -9.221 2.058 1.00 0.00 H new ATOM 0 HB ILE A 18 1.389 -7.927 3.005 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.115 -5.372 3.127 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.607 -6.524 4.353 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.486 -6.150 1.275 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.847 -7.667 0.598 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.261 -6.331 0.992 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.282 -5.134 5.166 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.775 -6.839 5.033 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.275 -5.669 3.789 1.00 0.00 H new ATOM 374 N GLU A 19 -1.765 -8.314 4.891 1.00 0.00 N ATOM 375 CA GLU A 19 -2.007 -8.808 6.270 1.00 0.00 C ATOM 376 C GLU A 19 -2.311 -10.300 6.207 1.00 0.00 C ATOM 377 O GLU A 19 -1.794 -11.090 6.972 1.00 0.00 O ATOM 378 CB GLU A 19 -3.194 -8.064 6.885 1.00 0.00 C ATOM 379 CG GLU A 19 -2.764 -7.410 8.199 1.00 0.00 C ATOM 380 CD GLU A 19 -2.879 -5.889 8.074 1.00 0.00 C ATOM 381 OE1 GLU A 19 -2.717 -5.391 6.972 1.00 0.00 O ATOM 382 OE2 GLU A 19 -3.127 -5.248 9.082 1.00 0.00 O ATOM 0 H GLU A 19 -2.313 -7.500 4.614 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.125 -8.634 6.887 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.560 -7.306 6.192 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.017 -8.756 7.064 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.390 -7.767 9.017 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.738 -7.689 8.438 1.00 0.00 H new ATOM 389 N LYS A 20 -3.137 -10.690 5.283 1.00 0.00 N ATOM 390 CA LYS A 20 -3.481 -12.132 5.147 1.00 0.00 C ATOM 391 C LYS A 20 -2.314 -12.860 4.485 1.00 0.00 C ATOM 392 O LYS A 20 -2.182 -14.064 4.577 1.00 0.00 O ATOM 393 CB LYS A 20 -4.745 -12.286 4.292 1.00 0.00 C ATOM 394 CG LYS A 20 -4.409 -12.048 2.818 1.00 0.00 C ATOM 395 CD LYS A 20 -5.556 -11.291 2.146 1.00 0.00 C ATOM 396 CE LYS A 20 -6.787 -12.196 2.066 1.00 0.00 C ATOM 397 NZ LYS A 20 -7.957 -11.402 1.589 1.00 0.00 N ATOM 0 H LYS A 20 -3.592 -10.071 4.612 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.669 -12.560 6.132 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.163 -13.284 4.422 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.505 -11.577 4.620 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.484 -11.477 2.733 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.244 -13.000 2.314 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.791 -10.389 2.711 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.260 -10.973 1.146 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.597 -13.027 1.387 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.000 -12.626 3.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.794 -12.016 1.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.142 -10.623 2.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.751 -11.012 0.647 1.00 0.00 H new ATOM 411 N ALA A 21 -1.458 -12.131 3.828 1.00 0.00 N ATOM 412 CA ALA A 21 -0.285 -12.765 3.167 1.00 0.00 C ATOM 413 C ALA A 21 0.930 -12.650 4.091 1.00 0.00 C ATOM 414 O ALA A 21 1.983 -13.190 3.817 1.00 0.00 O ATOM 415 CB ALA A 21 0.006 -12.052 1.845 1.00 0.00 C ATOM 0 H ALA A 21 -1.520 -11.119 3.720 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.498 -13.815 2.968 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.865 -12.517 1.362 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.863 -12.128 1.191 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.223 -11.002 2.038 1.00 0.00 H new