USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 349 hydrogens (2 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 1 LYS N :NH3+ 149:sc= 0.0169 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -168:sc= 0.0567 (180deg=0.012) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.489 18.203 -6.514 1.00 0.00 N ATOM 2 CA LYS A 1 -7.854 17.780 -6.090 1.00 0.00 C ATOM 3 C LYS A 1 -7.745 16.834 -4.893 1.00 0.00 C ATOM 4 O LYS A 1 -6.825 16.048 -4.793 1.00 0.00 O ATOM 5 CB LYS A 1 -8.550 17.062 -7.247 1.00 0.00 C ATOM 6 CG LYS A 1 -9.694 17.930 -7.774 1.00 0.00 C ATOM 7 CD LYS A 1 -10.665 17.062 -8.577 1.00 0.00 C ATOM 8 CE LYS A 1 -11.993 16.950 -7.826 1.00 0.00 C ATOM 9 NZ LYS A 1 -12.677 15.683 -8.209 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.482 18.374 -7.540 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.226 19.077 -6.015 1.00 0.00 H new ATOM 0 H3 LYS A 1 -5.806 17.454 -6.283 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.435 18.658 -5.808 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.836 16.860 -8.045 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.935 16.099 -6.912 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -10.216 18.406 -6.944 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.299 18.729 -8.402 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.828 17.498 -9.563 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -10.239 16.071 -8.733 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -11.817 16.970 -6.750 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -12.629 17.804 -8.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -13.580 15.608 -7.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -12.858 15.682 -9.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -12.072 14.874 -7.963 1.00 0.00 H new ATOM 25 N TRP A 2 -8.679 16.905 -3.986 1.00 0.00 N ATOM 26 CA TRP A 2 -8.632 16.013 -2.796 1.00 0.00 C ATOM 27 C TRP A 2 -8.775 14.556 -3.242 1.00 0.00 C ATOM 28 O TRP A 2 -8.566 13.638 -2.475 1.00 0.00 O ATOM 29 CB TRP A 2 -9.780 16.373 -1.850 1.00 0.00 C ATOM 30 CG TRP A 2 -9.810 15.405 -0.710 1.00 0.00 C ATOM 31 CD1 TRP A 2 -10.592 14.303 -0.647 1.00 0.00 C ATOM 32 CD2 TRP A 2 -9.042 15.433 0.528 1.00 0.00 C ATOM 33 NE1 TRP A 2 -10.353 13.652 0.550 1.00 0.00 N ATOM 34 CE2 TRP A 2 -9.405 14.309 1.308 1.00 0.00 C ATOM 35 CE3 TRP A 2 -8.074 16.314 1.042 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -8.828 14.070 2.557 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -7.492 16.076 2.298 1.00 0.00 C ATOM 38 CH2 TRP A 2 -7.868 14.956 3.053 1.00 0.00 C ATOM 0 H TRP A 2 -9.474 17.544 -4.018 1.00 0.00 H new ATOM 0 HA TRP A 2 -7.680 16.141 -2.281 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -9.652 17.388 -1.475 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -10.729 16.349 -2.386 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -11.289 13.983 -1.407 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -10.820 12.792 0.837 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -7.776 17.179 0.468 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -9.122 13.207 3.135 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -6.751 16.760 2.684 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -7.416 14.778 4.018 1.00 0.00 H new ATOM 49 N LYS A 3 -9.129 14.336 -4.480 1.00 0.00 N ATOM 50 CA LYS A 3 -9.283 12.938 -4.972 1.00 0.00 C ATOM 51 C LYS A 3 -8.006 12.151 -4.677 1.00 0.00 C ATOM 52 O LYS A 3 -8.021 10.941 -4.567 1.00 0.00 O ATOM 53 CB LYS A 3 -9.546 12.948 -6.480 1.00 0.00 C ATOM 54 CG LYS A 3 -8.313 13.479 -7.215 1.00 0.00 C ATOM 55 CD LYS A 3 -7.931 12.511 -8.337 1.00 0.00 C ATOM 56 CE LYS A 3 -6.767 11.632 -7.877 1.00 0.00 C ATOM 57 NZ LYS A 3 -5.973 11.202 -9.063 1.00 0.00 N ATOM 0 H LYS A 3 -9.318 15.063 -5.170 1.00 0.00 H new ATOM 0 HA LYS A 3 -10.125 12.466 -4.465 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -9.781 11.941 -6.825 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -10.411 13.572 -6.704 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.520 14.467 -7.627 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.482 13.592 -6.519 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.786 11.890 -8.603 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -7.650 13.067 -9.231 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.134 12.183 -7.182 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.144 10.760 -7.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.181 10.604 -8.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.581 10.662 -9.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.602 12.040 -9.555 1.00 0.00 H new 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 H VAL A 4 -6.831 13.844 -4.630 1.00 0.00 H new 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 ATOM 421 N GLY A 22 0.790 -11.947 5.185 1.00 0.00 N ATOM 422 CA GLY A 22 1.937 -11.797 6.124 1.00 0.00 C ATOM 423 C GLY A 22 1.463 -12.063 7.555 1.00 0.00 C ATOM 424 O GLY A 22 1.466 -11.175 8.383 1.00 0.00 O ATOM 0 H GLY A 22 -0.068 -11.472 5.467 1.00 0.00 H new ATOM 0 HA2 GLY A 22 2.732 -12.493 5.858 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.354 -10.793 6.048 1.00 0.00 H new ATOM 428 N PRO A 23 1.067 -13.287 7.800 1.00 0.00 N ATOM 429 CA PRO A 23 0.580 -13.716 9.123 1.00 0.00 C ATOM 430 C PRO A 23 1.756 -13.953 10.076 1.00 0.00 C ATOM 431 O PRO A 23 1.584 -14.427 11.182 1.00 0.00 O ATOM 432 CB PRO A 23 -0.155 -15.025 8.826 1.00 0.00 C ATOM 433 CG PRO A 23 0.423 -15.560 7.494 1.00 0.00 C ATOM 434 CD PRO A 23 1.068 -14.356 6.780 1.00 0.00 C ATOM 0 HA PRO A 23 -0.056 -12.975 9.607 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.006 -15.745 9.631 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -1.229 -14.857 8.743 1.00 0.00 H new ATOM 0 HG2 PRO A 23 1.160 -16.342 7.677 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -0.362 -16.000 6.879 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.079 -14.586 6.445 1.00 0.00 H new ATOM 0 HD3 PRO A 23 0.499 -14.065 5.897 1.00 0.00 H new ATOM 442 N LYS A 24 2.949 -13.627 9.659 1.00 0.00 N ATOM 443 CA LYS A 24 4.131 -13.834 10.542 1.00 0.00 C ATOM 444 C LYS A 24 3.888 -13.145 11.887 1.00 0.00 C ATOM 445 O LYS A 24 4.521 -13.453 12.877 1.00 0.00 O ATOM 446 CB LYS A 24 5.374 -13.239 9.880 1.00 0.00 C ATOM 447 CG LYS A 24 6.624 -13.678 10.646 1.00 0.00 C ATOM 448 CD LYS A 24 7.511 -12.462 10.918 1.00 0.00 C ATOM 449 CE LYS A 24 8.851 -12.925 11.494 1.00 0.00 C ATOM 450 NZ LYS A 24 9.716 -11.740 11.754 1.00 0.00 N ATOM 0 H LYS A 24 3.156 -13.226 8.744 1.00 0.00 H new ATOM 0 HA LYS A 24 4.283 -14.901 10.702 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.438 -13.566 8.842 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.306 -12.151 9.868 1.00 0.00 H new ATOM 0 HG2 LYS A 24 6.340 -14.151 11.586 1.00 0.00 H new ATOM 0 HG3 LYS A 24 7.175 -14.421 10.069 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.673 -11.904 9.996 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.017 -11.787 11.617 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.689 -13.480 12.418 1.00 0.00 H new ATOM 0 HE3 LYS A 24 9.344 -13.603 10.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.627 -12.054 12.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.880 -11.228 10.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.246 -11.110 12.434 1.00 0.00 H new ATOM 464 N TRP A 25 2.972 -12.218 11.928 1.00 0.00 N ATOM 465 CA TRP A 25 2.685 -11.510 13.207 1.00 0.00 C ATOM 466 C TRP A 25 1.554 -12.232 13.946 1.00 0.00 C ATOM 467 O TRP A 25 1.251 -11.930 15.082 1.00 0.00 O ATOM 468 CB TRP A 25 2.261 -10.070 12.911 1.00 0.00 C ATOM 469 CG TRP A 25 3.221 -9.454 11.944 1.00 0.00 C ATOM 470 CD1 TRP A 25 3.130 -9.543 10.597 1.00 0.00 C ATOM 471 CD2 TRP A 25 4.410 -8.658 12.223 1.00 0.00 C ATOM 472 NE1 TRP A 25 4.188 -8.853 10.032 1.00 0.00 N ATOM 473 CE2 TRP A 25 5.004 -8.291 10.993 1.00 0.00 C ATOM 474 CE3 TRP A 25 5.025 -8.225 13.412 1.00 0.00 C ATOM 475 CZ2 TRP A 25 6.167 -7.520 10.944 1.00 0.00 C ATOM 476 CZ3 TRP A 25 6.195 -7.449 13.367 1.00 0.00 C ATOM 477 CH2 TRP A 25 6.765 -7.098 12.134 1.00 0.00 C ATOM 0 H TRP A 25 2.410 -11.920 11.131 1.00 0.00 H new ATOM 0 HA TRP A 25 3.581 -11.504 13.827 1.00 0.00 H new ATOM 0 HB2 TRP A 25 1.253 -10.055 12.498 1.00 0.00 H new ATOM 0 HB3 TRP A 25 2.236 -9.490 13.834 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.358 -10.067 10.052 1.00 0.00 H new ATOM 0 HE1 TRP A 25 4.346 -8.770 9.028 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.594 -8.491 14.366 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 6.601 -7.252 9.992 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 6.658 -7.121 14.286 1.00 0.00 H new ATOM 0 HH2 TRP A 25 7.665 -6.502 12.105 1.00 0.00 H new ATOM 488 N LYS A 26 0.927 -13.183 13.308 1.00 0.00 N ATOM 489 CA LYS A 26 -0.183 -13.921 13.975 1.00 0.00 C ATOM 490 C LYS A 26 0.275 -15.343 14.310 1.00 0.00 C ATOM 491 O LYS A 26 -0.471 -16.130 14.859 1.00 0.00 O ATOM 492 CB LYS A 26 -1.392 -13.982 13.037 1.00 0.00 C ATOM 493 CG LYS A 26 -2.678 -13.828 13.851 1.00 0.00 C ATOM 494 CD LYS A 26 -3.882 -13.801 12.907 1.00 0.00 C ATOM 495 CE LYS A 26 -4.852 -14.923 13.284 1.00 0.00 C ATOM 496 NZ LYS A 26 -5.679 -14.494 14.446 1.00 0.00 N ATOM 0 H LYS A 26 1.135 -13.480 12.355 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.461 -13.404 14.894 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.326 -13.192 12.289 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.401 -14.930 12.499 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.775 -14.653 14.557 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.642 -12.910 14.437 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.384 -12.836 12.969 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.552 -13.923 11.875 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.494 -15.164 12.436 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.299 -15.829 13.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.339 -15.256 14.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.059 -14.285 15.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.217 -13.641 14.193 1.00 0.00 H new ATOM 510 N VAL A 27 1.495 -15.680 13.989 1.00 0.00 N ATOM 511 CA VAL A 27 1.992 -17.052 14.294 1.00 0.00 C ATOM 512 C VAL A 27 1.869 -17.313 15.794 1.00 0.00 C ATOM 513 O VAL A 27 1.629 -18.424 16.226 1.00 0.00 O ATOM 514 CB VAL A 27 3.457 -17.172 13.872 1.00 0.00 C ATOM 515 CG1 VAL A 27 4.310 -16.221 14.713 1.00 0.00 C ATOM 516 CG2 VAL A 27 3.932 -18.610 14.092 1.00 0.00 C ATOM 0 H VAL A 27 2.168 -15.066 13.530 1.00 0.00 H new ATOM 0 HA VAL A 27 1.398 -17.784 13.747 1.00 0.00 H new ATOM 0 HB VAL A 27 3.555 -16.912 12.818 1.00 0.00 H new ATOM 0 HG11 VAL A 27 5.354 -16.307 14.412 1.00 0.00 H new ATOM 0 HG12 VAL A 27 3.971 -15.196 14.560 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.214 -16.481 15.767 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.976 -18.698 13.792 1.00 0.00 H new ATOM 0 HG22 VAL A 27 3.834 -18.868 15.147 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.324 -19.289 13.494 1.00 0.00 H new ATOM 526 N PHE A 28 2.029 -16.296 16.588 1.00 0.00 N ATOM 527 CA PHE A 28 1.920 -16.471 18.063 1.00 0.00 C ATOM 528 C PHE A 28 0.448 -16.611 18.445 1.00 0.00 C ATOM 529 O PHE A 28 0.103 -17.230 19.431 1.00 0.00 O ATOM 530 CB PHE A 28 2.521 -15.253 18.769 1.00 0.00 C ATOM 531 CG PHE A 28 3.179 -15.688 20.057 1.00 0.00 C ATOM 532 CD1 PHE A 28 4.071 -16.768 20.057 1.00 0.00 C ATOM 533 CD2 PHE A 28 2.898 -15.012 21.250 1.00 0.00 C ATOM 534 CE1 PHE A 28 4.682 -17.171 21.251 1.00 0.00 C ATOM 535 CE2 PHE A 28 3.508 -15.415 22.443 1.00 0.00 C ATOM 536 CZ PHE A 28 4.400 -16.494 22.445 1.00 0.00 C ATOM 0 H PHE A 28 2.232 -15.345 16.279 1.00 0.00 H new ATOM 0 HA PHE A 28 2.463 -17.366 18.367 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.251 -14.768 18.121 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.742 -14.519 18.976 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.288 -17.290 19.137 1.00 0.00 H new ATOM 0 HD2 PHE A 28 2.210 -14.179 21.250 1.00 0.00 H new ATOM 0 HE1 PHE A 28 5.370 -18.003 21.251 1.00 0.00 H new ATOM 0 HE2 PHE A 28 3.290 -14.893 23.363 1.00 0.00 H new ATOM 0 HZ PHE A 28 4.870 -16.804 23.366 1.00 0.00 H new ATOM 546 N LYS A 29 -0.421 -16.036 17.664 1.00 0.00 N ATOM 547 CA LYS A 29 -1.878 -16.128 17.966 1.00 0.00 C ATOM 548 C LYS A 29 -2.336 -17.579 17.822 1.00 0.00 C ATOM 549 O LYS A 29 -3.324 -17.990 18.396 1.00 0.00 O ATOM 550 CB LYS A 29 -2.658 -15.245 16.991 1.00 0.00 C ATOM 551 CG LYS A 29 -3.258 -14.056 17.744 1.00 0.00 C ATOM 552 CD LYS A 29 -2.659 -12.756 17.204 1.00 0.00 C ATOM 553 CE LYS A 29 -1.640 -12.208 18.206 1.00 0.00 C ATOM 554 NZ LYS A 29 -0.430 -11.736 17.475 1.00 0.00 N ATOM 0 H LYS A 29 -0.186 -15.504 16.826 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.061 -15.789 18.986 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -1.999 -14.891 16.198 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -3.449 -15.823 16.514 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -4.342 -14.046 17.626 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.054 -14.147 18.811 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.178 -12.937 16.242 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -3.448 -12.023 17.034 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -2.078 -11.387 18.774 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -1.366 -12.982 18.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 0.337 -11.555 18.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -0.128 -12.465 16.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -0.654 -10.859 16.963 1.00 0.00 H new ATOM 568 N LYS A 30 -1.622 -18.356 17.059 1.00 0.00 N ATOM 569 CA LYS A 30 -2.010 -19.783 16.873 1.00 0.00 C ATOM 570 C LYS A 30 -2.062 -20.478 18.233 1.00 0.00 C ATOM 571 O LYS A 30 -2.830 -21.395 18.446 1.00 0.00 O ATOM 572 CB LYS A 30 -0.982 -20.481 15.980 1.00 0.00 C ATOM 573 CG LYS A 30 -1.607 -20.775 14.615 1.00 0.00 C ATOM 574 CD LYS A 30 -1.413 -22.253 14.272 1.00 0.00 C ATOM 575 CE LYS A 30 -0.407 -22.385 13.127 1.00 0.00 C ATOM 576 NZ LYS A 30 0.932 -22.733 13.681 1.00 0.00 N ATOM 0 H LYS A 30 -0.785 -18.065 16.554 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.992 -19.834 16.402 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.101 -19.850 15.860 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.649 -21.408 16.447 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.669 -20.531 14.629 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.146 -20.150 13.850 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.057 -22.796 15.147 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.366 -22.699 13.986 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.734 -23.154 12.428 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.350 -21.450 12.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.617 -22.823 12.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.244 -21.984 14.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.871 -23.635 14.195 1.00 0.00 H new ATOM 590 N ILE A 31 -1.252 -20.044 19.153 1.00 0.00 N ATOM 591 CA ILE A 31 -1.250 -20.673 20.503 1.00 0.00 C ATOM 592 C ILE A 31 -2.586 -20.399 21.188 1.00 0.00 C ATOM 593 O ILE A 31 -3.152 -21.251 21.844 1.00 0.00 O ATOM 594 CB ILE A 31 -0.113 -20.083 21.340 1.00 0.00 C ATOM 595 CG1 ILE A 31 1.225 -20.629 20.836 1.00 0.00 C ATOM 596 CG2 ILE A 31 -0.299 -20.471 22.808 1.00 0.00 C ATOM 597 CD1 ILE A 31 2.362 -19.736 21.337 1.00 0.00 C ATOM 0 H ILE A 31 -0.589 -19.279 19.030 1.00 0.00 H new ATOM 0 HA ILE A 31 -1.104 -21.749 20.406 1.00 0.00 H new ATOM 0 HB ILE A 31 -0.123 -18.997 21.249 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.369 -21.651 21.188 1.00 0.00 H new ATOM 0 HG13 ILE A 31 1.229 -20.664 19.747 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.512 -20.049 23.401 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -1.252 -20.084 23.169 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -0.290 -21.557 22.901 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.315 -20.125 20.978 1.00 0.00 H new ATOM 0 HD12 ILE A 31 2.220 -18.722 20.963 1.00 0.00 H new ATOM 0 HD13 ILE A 31 2.362 -19.724 22.427 1.00 0.00 H new ATOM 609 N GLU A 32 -3.090 -19.212 21.036 1.00 0.00 N ATOM 610 CA GLU A 32 -4.392 -18.862 21.671 1.00 0.00 C ATOM 611 C GLU A 32 -5.516 -19.630 20.980 1.00 0.00 C ATOM 612 O GLU A 32 -6.533 -19.935 21.572 1.00 0.00 O ATOM 613 CB GLU A 32 -4.640 -17.358 21.535 1.00 0.00 C ATOM 614 CG GLU A 32 -5.531 -16.881 22.683 1.00 0.00 C ATOM 615 CD GLU A 32 -6.998 -17.134 22.330 1.00 0.00 C ATOM 616 OE1 GLU A 32 -7.454 -16.579 21.344 1.00 0.00 O ATOM 617 OE2 GLU A 32 -7.640 -17.881 23.050 1.00 0.00 O ATOM 0 H GLU A 32 -2.657 -18.462 20.497 1.00 0.00 H new ATOM 0 HA GLU A 32 -4.365 -19.129 22.727 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.692 -16.820 21.549 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.115 -17.142 20.578 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -5.271 -17.407 23.602 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -5.368 -15.819 22.867 1.00 0.00 H new ATOM 624 N LYS A 33 -5.339 -19.945 19.730 1.00 0.00 N ATOM 625 CA LYS A 33 -6.392 -20.695 18.990 1.00 0.00 C ATOM 626 C LYS A 33 -6.227 -22.194 19.248 1.00 0.00 C ATOM 627 O LYS A 33 -6.780 -22.730 20.187 1.00 0.00 O ATOM 628 CB LYS A 33 -6.259 -20.417 17.491 1.00 0.00 C ATOM 629 CG LYS A 33 -6.624 -18.959 17.206 1.00 0.00 C ATOM 630 CD LYS A 33 -7.607 -18.898 16.035 1.00 0.00 C ATOM 631 CE LYS A 33 -6.853 -19.134 14.725 1.00 0.00 C ATOM 632 NZ LYS A 33 -7.788 -18.962 13.576 1.00 0.00 N ATOM 0 H LYS A 33 -4.508 -19.715 19.185 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.376 -20.374 19.333 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.239 -20.618 17.162 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -6.913 -21.083 16.928 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.068 -18.505 18.092 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.726 -18.388 16.971 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -8.385 -19.651 16.160 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -8.103 -17.927 16.012 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.022 -18.434 14.640 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.427 -20.137 14.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.276 -19.122 12.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -8.566 -19.647 13.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -8.174 -17.996 13.584 1.00 0.00 H new HETATM 646 N NH2 A 34 -5.481 -22.901 18.443 1.00 0.00 N TER 649 NH2 A 34