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 Set 1.1: A 26 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.0872) USER MOD Set 1.2: A 29 LYS NZ :NH3+ 170:sc= 0 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (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+ 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+ 169:sc= 0.0559 (180deg=0.0415) USER MOD Single : A 24 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0303) 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 -4.760 18.100 -6.891 1.00 0.00 N ATOM 2 CA LYS A 1 -5.510 16.905 -7.371 1.00 0.00 C ATOM 3 C LYS A 1 -6.038 16.117 -6.171 1.00 0.00 C ATOM 4 O LYS A 1 -5.296 15.451 -5.478 1.00 0.00 O ATOM 5 CB LYS A 1 -4.579 16.014 -8.194 1.00 0.00 C ATOM 6 CG LYS A 1 -4.544 16.509 -9.641 1.00 0.00 C ATOM 7 CD LYS A 1 -4.666 15.315 -10.591 1.00 0.00 C ATOM 8 CE LYS A 1 -6.138 15.095 -10.947 1.00 0.00 C ATOM 9 NZ LYS A 1 -6.521 16.009 -12.060 1.00 0.00 N ATOM 0 H1 LYS A 1 -4.401 18.636 -7.707 1.00 0.00 H new ATOM 0 H2 LYS A 1 -5.393 18.706 -6.331 1.00 0.00 H new ATOM 0 H3 LYS A 1 -3.961 17.794 -6.299 1.00 0.00 H new ATOM 0 HA LYS A 1 -6.346 17.228 -7.991 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -3.575 16.029 -7.769 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.924 14.981 -8.160 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -5.359 17.212 -9.816 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -3.614 17.045 -9.831 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -4.085 15.495 -11.495 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -4.256 14.420 -10.122 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.301 14.058 -11.241 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.766 15.282 -10.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.521 15.860 -12.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.380 16.996 -11.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.930 15.810 -12.892 1.00 0.00 H new ATOM 25 N TRP A 2 -7.317 16.186 -5.923 1.00 0.00 N ATOM 26 CA TRP A 2 -7.893 15.440 -4.770 1.00 0.00 C ATOM 27 C TRP A 2 -7.851 13.938 -5.064 1.00 0.00 C ATOM 28 O TRP A 2 -8.100 13.120 -4.201 1.00 0.00 O ATOM 29 CB TRP A 2 -9.343 15.876 -4.556 1.00 0.00 C ATOM 30 CG TRP A 2 -9.892 15.209 -3.337 1.00 0.00 C ATOM 31 CD1 TRP A 2 -9.853 15.723 -2.086 1.00 0.00 C ATOM 32 CD2 TRP A 2 -10.559 13.918 -3.228 1.00 0.00 C ATOM 33 NE1 TRP A 2 -10.453 14.830 -1.216 1.00 0.00 N ATOM 34 CE2 TRP A 2 -10.905 13.702 -1.873 1.00 0.00 C ATOM 35 CE3 TRP A 2 -10.896 12.924 -4.164 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -11.560 12.542 -1.462 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -11.555 11.754 -3.753 1.00 0.00 C ATOM 38 CH2 TRP A 2 -11.888 11.564 -2.404 1.00 0.00 C ATOM 0 H TRP A 2 -7.988 16.727 -6.469 1.00 0.00 H new ATOM 0 HA TRP A 2 -7.313 15.652 -3.872 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -9.395 16.959 -4.445 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -9.944 15.616 -5.427 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -9.424 16.675 -1.811 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -10.550 14.985 -0.213 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -10.646 13.061 -5.206 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -11.812 12.400 -0.421 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -11.807 10.996 -4.480 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -12.397 10.663 -2.094 1.00 0.00 H new ATOM 49 N LYS A 3 -7.536 13.570 -6.276 1.00 0.00 N ATOM 50 CA LYS A 3 -7.478 12.123 -6.623 1.00 0.00 C ATOM 51 C LYS A 3 -6.388 11.443 -5.796 1.00 0.00 C ATOM 52 O LYS A 3 -6.425 10.252 -5.559 1.00 0.00 O ATOM 53 CB LYS A 3 -7.161 11.966 -8.113 1.00 0.00 C ATOM 54 CG LYS A 3 -5.847 12.679 -8.433 1.00 0.00 C ATOM 55 CD LYS A 3 -5.018 11.819 -9.388 1.00 0.00 C ATOM 56 CE LYS A 3 -3.926 11.090 -8.603 1.00 0.00 C ATOM 57 NZ LYS A 3 -2.676 11.048 -9.413 1.00 0.00 N ATOM 0 H LYS A 3 -7.317 14.209 -7.040 1.00 0.00 H new ATOM 0 HA LYS A 3 -8.441 11.660 -6.406 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -7.086 10.909 -8.370 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.969 12.383 -8.714 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.049 13.651 -8.884 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.288 12.864 -7.515 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.660 11.098 -9.894 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.570 12.444 -10.160 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -3.742 11.599 -7.657 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.250 10.078 -8.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.933 10.552 -8.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.857 10.544 -10.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -2.364 12.018 -9.621 1.00 0.00 H new 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 H VAL A 4 -5.335 13.193 -5.521 1.00 0.00 H new 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 -6.761 -17.137 4.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.101 -17.041 4.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.192 -15.997 5.606 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 ATOM 421 N GLY A 22 1.384 -11.614 4.389 1.00 0.00 N ATOM 422 CA GLY A 22 2.510 -11.479 5.353 1.00 0.00 C ATOM 423 C GLY A 22 3.113 -12.859 5.630 1.00 0.00 C ATOM 424 O GLY A 22 2.583 -13.863 5.196 1.00 0.00 O ATOM 0 H GLY A 22 0.499 -11.210 4.696 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.271 -10.812 4.948 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.156 -11.032 6.282 1.00 0.00 H new ATOM 428 N PRO A 23 4.205 -12.865 6.350 1.00 0.00 N ATOM 429 CA PRO A 23 4.909 -14.107 6.711 1.00 0.00 C ATOM 430 C PRO A 23 4.176 -14.812 7.855 1.00 0.00 C ATOM 431 O PRO A 23 4.496 -15.927 8.220 1.00 0.00 O ATOM 432 CB PRO A 23 6.290 -13.620 7.159 1.00 0.00 C ATOM 433 CG PRO A 23 6.118 -12.138 7.567 1.00 0.00 C ATOM 434 CD PRO A 23 4.838 -11.636 6.872 1.00 0.00 C ATOM 0 HA PRO A 23 4.966 -14.827 5.895 1.00 0.00 H new ATOM 0 HB2 PRO A 23 6.659 -14.213 7.996 1.00 0.00 H new ATOM 0 HB3 PRO A 23 7.017 -13.719 6.353 1.00 0.00 H new ATOM 0 HG2 PRO A 23 6.035 -12.041 8.649 1.00 0.00 H new ATOM 0 HG3 PRO A 23 6.982 -11.549 7.260 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.183 -11.116 7.571 1.00 0.00 H new ATOM 0 HD3 PRO A 23 5.069 -10.935 6.070 1.00 0.00 H new ATOM 442 N LYS A 24 3.193 -14.168 8.422 1.00 0.00 N ATOM 443 CA LYS A 24 2.434 -14.794 9.540 1.00 0.00 C ATOM 444 C LYS A 24 1.676 -16.016 9.018 1.00 0.00 C ATOM 445 O LYS A 24 1.138 -16.796 9.780 1.00 0.00 O ATOM 446 CB LYS A 24 1.440 -13.780 10.107 1.00 0.00 C ATOM 447 CG LYS A 24 0.914 -14.276 11.455 1.00 0.00 C ATOM 448 CD LYS A 24 -0.088 -13.267 12.017 1.00 0.00 C ATOM 449 CE LYS A 24 0.638 -11.964 12.359 1.00 0.00 C ATOM 450 NZ LYS A 24 0.267 -10.914 11.367 1.00 0.00 N ATOM 0 H LYS A 24 2.882 -13.233 8.158 1.00 0.00 H new ATOM 0 HA LYS A 24 3.125 -15.104 10.324 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.923 -12.811 10.228 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.612 -13.639 9.412 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.437 -15.249 11.335 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.741 -14.410 12.153 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.876 -13.076 11.288 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.568 -13.673 12.907 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.371 -11.640 13.365 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.716 -12.123 12.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.882 -10.085 11.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.384 -11.289 10.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.724 -10.635 11.511 1.00 0.00 H new ATOM 464 N TRP A 25 1.631 -16.191 7.725 1.00 0.00 N ATOM 465 CA TRP A 25 0.908 -17.364 7.158 1.00 0.00 C ATOM 466 C TRP A 25 1.873 -18.543 7.031 1.00 0.00 C ATOM 467 O TRP A 25 1.469 -19.671 6.832 1.00 0.00 O ATOM 468 CB TRP A 25 0.357 -17.005 5.776 1.00 0.00 C ATOM 469 CG TRP A 25 -0.305 -18.205 5.178 1.00 0.00 C ATOM 470 CD1 TRP A 25 0.276 -19.056 4.300 1.00 0.00 C ATOM 471 CD2 TRP A 25 -1.657 -18.703 5.395 1.00 0.00 C ATOM 472 NE1 TRP A 25 -0.633 -20.042 3.966 1.00 0.00 N ATOM 473 CE2 TRP A 25 -1.839 -19.869 4.615 1.00 0.00 C ATOM 474 CE3 TRP A 25 -2.733 -18.259 6.186 1.00 0.00 C ATOM 475 CZ2 TRP A 25 -3.045 -20.570 4.618 1.00 0.00 C ATOM 476 CZ3 TRP A 25 -3.949 -18.964 6.192 1.00 0.00 C ATOM 477 CH2 TRP A 25 -4.103 -20.117 5.410 1.00 0.00 C ATOM 0 H TRP A 25 2.063 -15.573 7.038 1.00 0.00 H new ATOM 0 HA TRP A 25 0.084 -17.637 7.817 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.357 -16.186 5.859 1.00 0.00 H new ATOM 0 HB3 TRP A 25 1.164 -16.661 5.129 1.00 0.00 H new ATOM 0 HD1 TRP A 25 1.285 -18.977 3.922 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -0.437 -20.805 3.318 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -2.624 -17.372 6.792 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -3.160 -21.457 4.012 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -4.769 -18.615 6.802 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -5.039 -20.655 5.420 1.00 0.00 H new ATOM 488 N LYS A 26 3.148 -18.290 7.149 1.00 0.00 N ATOM 489 CA LYS A 26 4.140 -19.397 7.038 1.00 0.00 C ATOM 490 C LYS A 26 4.784 -19.641 8.405 1.00 0.00 C ATOM 491 O LYS A 26 5.489 -20.611 8.604 1.00 0.00 O ATOM 492 CB LYS A 26 5.221 -19.012 6.026 1.00 0.00 C ATOM 493 CG LYS A 26 5.022 -19.812 4.737 1.00 0.00 C ATOM 494 CD LYS A 26 4.192 -18.989 3.749 1.00 0.00 C ATOM 495 CE LYS A 26 4.200 -19.673 2.381 1.00 0.00 C ATOM 496 NZ LYS A 26 3.269 -20.838 2.401 1.00 0.00 N ATOM 0 H LYS A 26 3.545 -17.366 7.317 1.00 0.00 H new ATOM 0 HA LYS A 26 3.638 -20.305 6.705 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.172 -17.944 5.815 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.209 -19.210 6.441 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.988 -20.061 4.298 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.519 -20.754 4.955 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.169 -18.890 4.112 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.600 -17.982 3.666 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.899 -18.966 1.608 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.209 -20.004 2.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.077 -21.146 1.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.703 -21.620 2.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.377 -20.562 2.858 1.00 0.00 H new ATOM 510 N VAL A 27 4.550 -18.768 9.346 1.00 0.00 N ATOM 511 CA VAL A 27 5.150 -18.949 10.697 1.00 0.00 C ATOM 512 C VAL A 27 4.546 -20.185 11.359 1.00 0.00 C ATOM 513 O VAL A 27 5.196 -20.881 12.115 1.00 0.00 O ATOM 514 CB VAL A 27 4.860 -17.717 11.555 1.00 0.00 C ATOM 515 CG1 VAL A 27 3.351 -17.584 11.764 1.00 0.00 C ATOM 516 CG2 VAL A 27 5.549 -17.868 12.912 1.00 0.00 C ATOM 0 H VAL A 27 3.969 -17.937 9.237 1.00 0.00 H new ATOM 0 HA VAL A 27 6.228 -19.077 10.601 1.00 0.00 H new ATOM 0 HB VAL A 27 5.237 -16.827 11.051 1.00 0.00 H new ATOM 0 HG11 VAL A 27 3.144 -16.706 12.376 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.858 -17.477 10.798 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.974 -18.474 12.268 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.343 -16.990 13.524 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.171 -18.758 13.415 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.625 -17.963 12.765 1.00 0.00 H new ATOM 526 N PHE A 28 3.308 -20.463 11.080 1.00 0.00 N ATOM 527 CA PHE A 28 2.654 -21.655 11.689 1.00 0.00 C ATOM 528 C PHE A 28 3.144 -22.918 10.983 1.00 0.00 C ATOM 529 O PHE A 28 3.218 -23.982 11.564 1.00 0.00 O ATOM 530 CB PHE A 28 1.136 -21.540 11.540 1.00 0.00 C ATOM 531 CG PHE A 28 0.576 -20.745 12.696 1.00 0.00 C ATOM 532 CD1 PHE A 28 0.707 -21.227 14.005 1.00 0.00 C ATOM 533 CD2 PHE A 28 -0.072 -19.528 12.460 1.00 0.00 C ATOM 534 CE1 PHE A 28 0.188 -20.490 15.076 1.00 0.00 C ATOM 535 CE2 PHE A 28 -0.592 -18.792 13.532 1.00 0.00 C ATOM 536 CZ PHE A 28 -0.461 -19.273 14.840 1.00 0.00 C ATOM 0 H PHE A 28 2.716 -19.916 10.455 1.00 0.00 H new ATOM 0 HA PHE A 28 2.908 -21.708 12.748 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.888 -21.054 10.596 1.00 0.00 H new ATOM 0 HB3 PHE A 28 0.686 -22.532 11.515 1.00 0.00 H new ATOM 0 HD1 PHE A 28 1.208 -22.166 14.188 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -0.171 -19.156 11.451 1.00 0.00 H new ATOM 0 HE1 PHE A 28 0.289 -20.861 16.085 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -1.094 -17.853 13.350 1.00 0.00 H new ATOM 0 HZ PHE A 28 -0.861 -18.705 15.667 1.00 0.00 H new ATOM 546 N LYS A 29 3.484 -22.804 9.732 1.00 0.00 N ATOM 547 CA LYS A 29 3.974 -23.991 8.978 1.00 0.00 C ATOM 548 C LYS A 29 5.434 -24.258 9.344 1.00 0.00 C ATOM 549 O LYS A 29 5.926 -25.362 9.221 1.00 0.00 O ATOM 550 CB LYS A 29 3.863 -23.724 7.476 1.00 0.00 C ATOM 551 CG LYS A 29 2.418 -23.945 7.023 1.00 0.00 C ATOM 552 CD LYS A 29 2.409 -24.556 5.622 1.00 0.00 C ATOM 553 CE LYS A 29 2.626 -23.456 4.582 1.00 0.00 C ATOM 554 NZ LYS A 29 2.627 -24.054 3.217 1.00 0.00 N ATOM 0 H LYS A 29 3.444 -21.937 9.196 1.00 0.00 H new ATOM 0 HA LYS A 29 3.370 -24.861 9.236 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.173 -22.703 7.254 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.533 -24.387 6.928 1.00 0.00 H new ATOM 0 HG2 LYS A 29 1.904 -24.605 7.722 1.00 0.00 H new ATOM 0 HG3 LYS A 29 1.878 -22.998 7.022 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.192 -25.310 5.538 1.00 0.00 H new ATOM 0 HD3 LYS A 29 1.460 -25.060 5.440 1.00 0.00 H new ATOM 0 HE2 LYS A 29 1.839 -22.706 4.661 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.572 -22.947 4.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 2.604 -23.296 2.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 3.488 -24.624 3.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 1.790 -24.661 3.103 1.00 0.00 H new ATOM 568 N LYS A 30 6.128 -23.251 9.793 1.00 0.00 N ATOM 569 CA LYS A 30 7.558 -23.438 10.170 1.00 0.00 C ATOM 570 C LYS A 30 7.659 -24.508 11.256 1.00 0.00 C ATOM 571 O LYS A 30 8.637 -25.221 11.354 1.00 0.00 O ATOM 572 CB LYS A 30 8.128 -22.118 10.694 1.00 0.00 C ATOM 573 CG LYS A 30 9.399 -21.768 9.920 1.00 0.00 C ATOM 574 CD LYS A 30 9.067 -20.759 8.818 1.00 0.00 C ATOM 575 CE LYS A 30 9.919 -19.503 9.002 1.00 0.00 C ATOM 576 NZ LYS A 30 11.234 -19.691 8.329 1.00 0.00 N ATOM 0 H LYS A 30 5.767 -22.305 9.916 1.00 0.00 H new ATOM 0 HA LYS A 30 8.127 -23.752 9.295 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.391 -21.322 10.583 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.349 -22.202 11.758 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.145 -21.351 10.596 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.831 -22.669 9.484 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.256 -21.199 7.839 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.008 -20.501 8.853 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.405 -18.638 8.584 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.067 -19.303 10.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.813 -18.836 8.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.725 -20.507 8.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.083 -19.861 7.314 1.00 0.00 H new ATOM 590 N ILE A 31 6.653 -24.619 12.073 1.00 0.00 N ATOM 591 CA ILE A 31 6.679 -25.637 13.160 1.00 0.00 C ATOM 592 C ILE A 31 6.590 -27.034 12.550 1.00 0.00 C ATOM 593 O ILE A 31 7.220 -27.968 13.006 1.00 0.00 O ATOM 594 CB ILE A 31 5.492 -25.413 14.096 1.00 0.00 C ATOM 595 CG1 ILE A 31 5.706 -24.121 14.888 1.00 0.00 C ATOM 596 CG2 ILE A 31 5.376 -26.593 15.064 1.00 0.00 C ATOM 597 CD1 ILE A 31 4.518 -23.893 15.823 1.00 0.00 C ATOM 0 H ILE A 31 5.809 -24.047 12.036 1.00 0.00 H new ATOM 0 HA ILE A 31 7.608 -25.545 13.723 1.00 0.00 H new ATOM 0 HB ILE A 31 4.576 -25.333 13.511 1.00 0.00 H new ATOM 0 HG12 ILE A 31 6.629 -24.184 15.464 1.00 0.00 H new ATOM 0 HG13 ILE A 31 5.813 -23.277 14.206 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.529 -26.434 15.732 1.00 0.00 H new ATOM 0 HG22 ILE A 31 5.225 -27.513 14.500 1.00 0.00 H new ATOM 0 HG23 ILE A 31 6.291 -26.674 15.651 1.00 0.00 H new ATOM 0 HD11 ILE A 31 4.670 -22.973 16.387 1.00 0.00 H new ATOM 0 HD12 ILE A 31 3.603 -23.811 15.236 1.00 0.00 H new ATOM 0 HD13 ILE A 31 4.432 -24.732 16.514 1.00 0.00 H new ATOM 609 N GLU A 32 5.810 -27.179 11.522 1.00 0.00 N ATOM 610 CA GLU A 32 5.669 -28.510 10.870 1.00 0.00 C ATOM 611 C GLU A 32 7.028 -28.965 10.341 1.00 0.00 C ATOM 612 O GLU A 32 7.310 -30.143 10.245 1.00 0.00 O ATOM 613 CB GLU A 32 4.674 -28.411 9.712 1.00 0.00 C ATOM 614 CG GLU A 32 3.915 -29.733 9.575 1.00 0.00 C ATOM 615 CD GLU A 32 2.490 -29.562 10.105 1.00 0.00 C ATOM 616 OE1 GLU A 32 1.882 -28.551 9.794 1.00 0.00 O ATOM 617 OE2 GLU A 32 2.032 -30.444 10.812 1.00 0.00 O ATOM 0 H GLU A 32 5.260 -26.431 11.101 1.00 0.00 H new ATOM 0 HA GLU A 32 5.303 -29.234 11.598 1.00 0.00 H new ATOM 0 HB2 GLU A 32 3.974 -27.594 9.889 1.00 0.00 H new ATOM 0 HB3 GLU A 32 5.200 -28.184 8.785 1.00 0.00 H new ATOM 0 HG2 GLU A 32 3.891 -30.044 8.531 1.00 0.00 H new ATOM 0 HG3 GLU A 32 4.429 -30.518 10.130 1.00 0.00 H new ATOM 624 N LYS A 33 7.872 -28.036 9.998 1.00 0.00 N ATOM 625 CA LYS A 33 9.218 -28.405 9.476 1.00 0.00 C ATOM 626 C LYS A 33 10.164 -28.676 10.648 1.00 0.00 C ATOM 627 O LYS A 33 9.793 -28.526 11.795 1.00 0.00 O ATOM 628 CB LYS A 33 9.768 -27.255 8.630 1.00 0.00 C ATOM 629 CG LYS A 33 10.490 -27.820 7.405 1.00 0.00 C ATOM 630 CD LYS A 33 9.491 -27.994 6.260 1.00 0.00 C ATOM 631 CE LYS A 33 10.227 -28.473 5.008 1.00 0.00 C ATOM 632 NZ LYS A 33 9.511 -29.643 4.425 1.00 0.00 N ATOM 0 H LYS A 33 7.689 -27.034 10.056 1.00 0.00 H new ATOM 0 HA LYS A 33 9.137 -29.302 8.862 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.955 -26.600 8.316 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.454 -26.650 9.222 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.294 -27.149 7.102 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.949 -28.778 7.650 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.722 -28.714 6.540 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.985 -27.050 6.058 1.00 0.00 H new ATOM 0 HE2 LYS A 33 10.284 -27.667 4.276 1.00 0.00 H new ATOM 0 HE3 LYS A 33 11.251 -28.749 5.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 10.012 -29.968 3.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 9.479 -30.413 5.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.541 -29.365 4.171 1.00 0.00 H new HETATM 646 N NH2 A 34 11.382 -29.073 10.405 1.00 0.00 N TER 649 NH2 A 34