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 (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+ 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+ -130:sc= -0.54 (180deg=-1.82!) 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+ 157:sc= 0.313 (180deg=0.106) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 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 ----------------------------------------------------------------- ATOM 1 N LYS A 1 16.629 3.428 -5.970 1.00 0.00 N ATOM 2 CA LYS A 1 16.285 3.045 -4.569 1.00 0.00 C ATOM 3 C LYS A 1 14.796 3.290 -4.302 1.00 0.00 C ATOM 4 O LYS A 1 14.424 3.861 -3.297 1.00 0.00 O ATOM 5 CB LYS A 1 17.146 3.953 -3.689 1.00 0.00 C ATOM 6 CG LYS A 1 17.110 3.451 -2.242 1.00 0.00 C ATOM 7 CD LYS A 1 18.454 2.811 -1.886 1.00 0.00 C ATOM 8 CE LYS A 1 19.163 3.664 -0.830 1.00 0.00 C ATOM 9 NZ LYS A 1 20.571 3.179 -0.828 1.00 0.00 N ATOM 0 H1 LYS A 1 17.641 3.257 -6.138 1.00 0.00 H new ATOM 0 H2 LYS A 1 16.067 2.858 -6.634 1.00 0.00 H new ATOM 0 H3 LYS A 1 16.419 4.436 -6.116 1.00 0.00 H new ATOM 0 HA LYS A 1 16.471 1.989 -4.371 1.00 0.00 H new ATOM 0 HB2 LYS A 1 18.173 3.964 -4.055 1.00 0.00 H new ATOM 0 HB3 LYS A 1 16.779 4.978 -3.738 1.00 0.00 H new ATOM 0 HG2 LYS A 1 16.899 4.279 -1.565 1.00 0.00 H new ATOM 0 HG3 LYS A 1 16.306 2.725 -2.118 1.00 0.00 H new ATOM 0 HD2 LYS A 1 18.299 1.800 -1.508 1.00 0.00 H new ATOM 0 HD3 LYS A 1 19.076 2.726 -2.777 1.00 0.00 H new ATOM 0 HE2 LYS A 1 19.111 4.724 -1.078 1.00 0.00 H new ATOM 0 HE3 LYS A 1 18.702 3.543 0.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 21.122 3.716 -0.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 20.590 2.169 -0.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 20.986 3.313 -1.772 1.00 0.00 H new ATOM 25 N TRP A 2 13.941 2.863 -5.193 1.00 0.00 N ATOM 26 CA TRP A 2 12.478 3.076 -4.983 1.00 0.00 C ATOM 27 C TRP A 2 11.690 1.825 -5.389 1.00 0.00 C ATOM 28 O TRP A 2 10.475 1.817 -5.380 1.00 0.00 O ATOM 29 CB TRP A 2 12.115 4.256 -5.888 1.00 0.00 C ATOM 30 CG TRP A 2 12.260 3.854 -7.324 1.00 0.00 C ATOM 31 CD1 TRP A 2 11.508 2.921 -7.951 1.00 0.00 C ATOM 32 CD2 TRP A 2 13.197 4.360 -8.320 1.00 0.00 C ATOM 33 NE1 TRP A 2 11.926 2.818 -9.265 1.00 0.00 N ATOM 34 CE2 TRP A 2 12.963 3.686 -9.541 1.00 0.00 C ATOM 35 CE3 TRP A 2 14.218 5.329 -8.282 1.00 0.00 C ATOM 36 CZ2 TRP A 2 13.713 3.960 -10.685 1.00 0.00 C ATOM 37 CZ3 TRP A 2 14.975 5.608 -9.432 1.00 0.00 C ATOM 38 CH2 TRP A 2 14.723 4.925 -10.630 1.00 0.00 C ATOM 0 H TRP A 2 14.191 2.377 -6.055 1.00 0.00 H new ATOM 0 HA TRP A 2 12.238 3.273 -3.938 1.00 0.00 H new ATOM 0 HB2 TRP A 2 11.092 4.576 -5.691 1.00 0.00 H new ATOM 0 HB3 TRP A 2 12.762 5.106 -5.671 1.00 0.00 H new ATOM 0 HD1 TRP A 2 10.711 2.349 -7.499 1.00 0.00 H new ATOM 0 HE1 TRP A 2 11.518 2.179 -9.947 1.00 0.00 H new ATOM 0 HE3 TRP A 2 14.420 5.861 -7.364 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 13.515 3.431 -11.605 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 15.756 6.353 -9.393 1.00 0.00 H new ATOM 0 HH2 TRP A 2 15.309 5.144 -11.510 1.00 0.00 H new ATOM 49 N LYS A 3 12.369 0.771 -5.751 1.00 0.00 N ATOM 50 CA LYS A 3 11.654 -0.471 -6.165 1.00 0.00 C ATOM 51 C LYS A 3 10.909 -1.083 -4.977 1.00 0.00 C ATOM 52 O LYS A 3 10.151 -2.020 -5.124 1.00 0.00 O ATOM 53 CB LYS A 3 12.751 -1.415 -6.655 1.00 0.00 C ATOM 54 CG LYS A 3 13.177 -1.010 -8.068 1.00 0.00 C ATOM 55 CD LYS A 3 14.508 -1.682 -8.410 1.00 0.00 C ATOM 56 CE LYS A 3 15.639 -0.993 -7.641 1.00 0.00 C ATOM 57 NZ LYS A 3 15.973 -1.920 -6.522 1.00 0.00 N ATOM 0 H LYS A 3 13.387 0.715 -5.778 1.00 0.00 H new ATOM 0 HA LYS A 3 10.908 -0.276 -6.935 1.00 0.00 H new ATOM 0 HB2 LYS A 3 13.606 -1.377 -5.981 1.00 0.00 H new ATOM 0 HB3 LYS A 3 12.389 -2.443 -6.653 1.00 0.00 H new ATOM 0 HG2 LYS A 3 12.413 -1.304 -8.788 1.00 0.00 H new ATOM 0 HG3 LYS A 3 13.277 0.073 -8.133 1.00 0.00 H new ATOM 0 HD2 LYS A 3 14.470 -2.740 -8.152 1.00 0.00 H new ATOM 0 HD3 LYS A 3 14.693 -1.622 -9.482 1.00 0.00 H new ATOM 0 HE2 LYS A 3 16.504 -0.822 -8.282 1.00 0.00 H new ATOM 0 HE3 LYS A 3 15.324 -0.020 -7.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 15.989 -1.392 -5.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 15.256 -2.671 -6.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 16.907 -2.344 -6.690 1.00 0.00 H new ATOM 71 N LEU A 4 11.116 -0.558 -3.804 1.00 0.00 N ATOM 72 CA LEU A 4 10.415 -1.109 -2.608 1.00 0.00 C ATOM 73 C LEU A 4 9.019 -0.495 -2.486 1.00 0.00 C ATOM 74 O LEU A 4 8.263 -0.819 -1.591 1.00 0.00 O ATOM 75 CB LEU A 4 11.281 -0.702 -1.416 1.00 0.00 C ATOM 76 CG LEU A 4 12.609 -1.458 -1.464 1.00 0.00 C ATOM 77 CD1 LEU A 4 13.666 -0.681 -0.677 1.00 0.00 C ATOM 78 CD2 LEU A 4 12.431 -2.843 -0.841 1.00 0.00 C ATOM 0 H LEU A 4 11.739 0.228 -3.619 1.00 0.00 H new ATOM 0 HA LEU A 4 10.286 -2.190 -2.668 1.00 0.00 H new ATOM 0 HB2 LEU A 4 11.462 0.373 -1.435 1.00 0.00 H new ATOM 0 HB3 LEU A 4 10.760 -0.921 -0.484 1.00 0.00 H new ATOM 0 HG LEU A 4 12.929 -1.563 -2.501 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.613 -1.219 -0.711 1.00 0.00 H new ATOM 0 HD12 LEU A 4 13.794 0.307 -1.118 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.344 -0.577 0.359 1.00 0.00 H new ATOM 0 HD21 LEU A 4 13.378 -3.382 -0.875 1.00 0.00 H new ATOM 0 HD22 LEU A 4 12.111 -2.737 0.196 1.00 0.00 H new ATOM 0 HD23 LEU A 4 11.677 -3.399 -1.399 1.00 0.00 H new ATOM 90 N PHE A 5 8.674 0.389 -3.379 1.00 0.00 N ATOM 91 CA PHE A 5 7.329 1.028 -3.319 1.00 0.00 C ATOM 92 C PHE A 5 6.273 0.095 -3.914 1.00 0.00 C ATOM 93 O PHE A 5 5.091 0.376 -3.882 1.00 0.00 O ATOM 94 CB PHE A 5 7.463 2.298 -4.159 1.00 0.00 C ATOM 95 CG PHE A 5 6.132 3.007 -4.221 1.00 0.00 C ATOM 96 CD1 PHE A 5 5.525 3.464 -3.045 1.00 0.00 C ATOM 97 CD2 PHE A 5 5.504 3.208 -5.456 1.00 0.00 C ATOM 98 CE1 PHE A 5 4.291 4.122 -3.105 1.00 0.00 C ATOM 99 CE2 PHE A 5 4.271 3.866 -5.516 1.00 0.00 C ATOM 100 CZ PHE A 5 3.664 4.324 -4.340 1.00 0.00 C ATOM 0 H PHE A 5 9.266 0.698 -4.150 1.00 0.00 H new ATOM 0 HA PHE A 5 7.016 1.245 -2.298 1.00 0.00 H new ATOM 0 HB2 PHE A 5 8.217 2.955 -3.725 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.800 2.047 -5.165 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.009 3.309 -2.092 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.972 2.855 -6.363 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.822 4.474 -2.198 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.787 4.021 -6.469 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.712 4.833 -4.386 1.00 0.00 H new ATOM 110 N LYS A 6 6.692 -1.013 -4.455 1.00 0.00 N ATOM 111 CA LYS A 6 5.715 -1.967 -5.053 1.00 0.00 C ATOM 112 C LYS A 6 5.578 -3.209 -4.167 1.00 0.00 C ATOM 113 O LYS A 6 4.891 -4.153 -4.505 1.00 0.00 O ATOM 114 CB LYS A 6 6.303 -2.338 -6.418 1.00 0.00 C ATOM 115 CG LYS A 6 7.468 -3.313 -6.232 1.00 0.00 C ATOM 116 CD LYS A 6 7.033 -4.715 -6.662 1.00 0.00 C ATOM 117 CE LYS A 6 7.542 -4.997 -8.078 1.00 0.00 C ATOM 118 NZ LYS A 6 6.525 -5.904 -8.680 1.00 0.00 N ATOM 0 H LYS A 6 7.669 -1.301 -4.510 1.00 0.00 H new ATOM 0 HA LYS A 6 4.719 -1.534 -5.146 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.534 -2.790 -7.045 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.646 -1.441 -6.933 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.325 -2.989 -6.823 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.785 -3.323 -5.189 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.426 -5.458 -5.968 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.946 -4.795 -6.632 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.639 -4.076 -8.653 1.00 0.00 H new ATOM 0 HE3 LYS A 6 8.526 -5.466 -8.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.805 -6.142 -9.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.459 -6.775 -8.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.600 -5.429 -8.692 1.00 0.00 H new ATOM 132 N LYS A 7 6.226 -3.218 -3.033 1.00 0.00 N ATOM 133 CA LYS A 7 6.131 -4.401 -2.129 1.00 0.00 C ATOM 134 C LYS A 7 5.114 -4.140 -1.012 1.00 0.00 C ATOM 135 O LYS A 7 4.865 -4.986 -0.177 1.00 0.00 O ATOM 136 CB LYS A 7 7.539 -4.574 -1.557 1.00 0.00 C ATOM 137 CG LYS A 7 7.801 -3.500 -0.502 1.00 0.00 C ATOM 138 CD LYS A 7 7.648 -4.108 0.893 1.00 0.00 C ATOM 139 CE LYS A 7 8.959 -3.949 1.666 1.00 0.00 C ATOM 140 NZ LYS A 7 8.754 -4.709 2.930 1.00 0.00 N ATOM 0 H LYS A 7 6.816 -2.458 -2.694 1.00 0.00 H new ATOM 0 HA LYS A 7 5.793 -5.296 -2.652 1.00 0.00 H new ATOM 0 HB2 LYS A 7 7.643 -5.565 -1.115 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.278 -4.502 -2.355 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.804 -3.092 -0.624 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.103 -2.673 -0.628 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.836 -3.616 1.428 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.385 -5.163 0.815 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.802 -4.345 1.100 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.174 -2.900 1.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.612 -4.647 3.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.949 -4.306 3.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.558 -5.706 2.708 1.00 0.00 H new ATOM 154 N ILE A 8 4.519 -2.976 -0.994 1.00 0.00 N ATOM 155 CA ILE A 8 3.512 -2.667 0.064 1.00 0.00 C ATOM 156 C ILE A 8 2.103 -3.007 -0.441 1.00 0.00 C ATOM 157 O ILE A 8 1.699 -2.562 -1.496 1.00 0.00 O ATOM 158 CB ILE A 8 3.649 -1.164 0.315 1.00 0.00 C ATOM 159 CG1 ILE A 8 5.112 -0.827 0.614 1.00 0.00 C ATOM 160 CG2 ILE A 8 2.781 -0.761 1.509 1.00 0.00 C ATOM 161 CD1 ILE A 8 5.498 -1.388 1.984 1.00 0.00 C ATOM 0 H ILE A 8 4.687 -2.227 -1.665 1.00 0.00 H new ATOM 0 HA ILE A 8 3.672 -3.244 0.975 1.00 0.00 H new ATOM 0 HB ILE A 8 3.323 -0.619 -0.571 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.757 -1.247 -0.157 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.258 0.253 0.598 1.00 0.00 H new ATOM 0 HG21 ILE A 8 2.880 0.310 1.686 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.738 -0.999 1.298 1.00 0.00 H new ATOM 0 HG23 ILE A 8 3.105 -1.307 2.395 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.540 -1.147 2.195 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.861 -0.947 2.750 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.369 -2.470 1.984 1.00 0.00 H new ATOM 173 N PRO A 9 1.404 -3.798 0.332 1.00 0.00 N ATOM 174 CA PRO A 9 0.029 -4.217 -0.042 1.00 0.00 C ATOM 175 C PRO A 9 -0.978 -3.090 0.198 1.00 0.00 C ATOM 176 O PRO A 9 -1.482 -2.916 1.290 1.00 0.00 O ATOM 177 CB PRO A 9 -0.251 -5.392 0.889 1.00 0.00 C ATOM 178 CG PRO A 9 0.637 -5.178 2.075 1.00 0.00 C ATOM 179 CD PRO A 9 1.826 -4.372 1.615 1.00 0.00 C ATOM 0 HA PRO A 9 -0.058 -4.474 -1.098 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.300 -5.419 1.183 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.032 -6.342 0.400 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.101 -4.652 2.865 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.959 -6.133 2.489 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.080 -3.593 2.334 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.710 -4.999 1.498 1.00 0.00 H new ATOM 187 N LYS A 10 -1.292 -2.338 -0.820 1.00 0.00 N ATOM 188 CA LYS A 10 -2.286 -1.239 -0.658 1.00 0.00 C ATOM 189 C LYS A 10 -3.661 -1.731 -1.113 1.00 0.00 C ATOM 190 O LYS A 10 -4.596 -0.967 -1.253 1.00 0.00 O ATOM 191 CB LYS A 10 -1.789 -0.114 -1.565 1.00 0.00 C ATOM 192 CG LYS A 10 -0.728 0.703 -0.829 1.00 0.00 C ATOM 193 CD LYS A 10 0.342 1.160 -1.819 1.00 0.00 C ATOM 194 CE LYS A 10 1.726 0.974 -1.195 1.00 0.00 C ATOM 195 NZ LYS A 10 2.301 2.344 -1.127 1.00 0.00 N ATOM 0 H LYS A 10 -0.903 -2.437 -1.758 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.382 -0.905 0.375 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.372 -0.529 -2.482 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.621 0.528 -1.855 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.187 1.567 -0.349 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.275 0.103 -0.039 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.267 0.586 -2.742 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.187 2.207 -2.081 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.656 0.525 -0.204 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.347 0.314 -1.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.036 2.376 -0.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.719 2.591 -2.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.550 3.025 -0.895 1.00 0.00 H new ATOM 209 N PHE A 11 -3.783 -3.010 -1.348 1.00 0.00 N ATOM 210 CA PHE A 11 -5.085 -3.576 -1.799 1.00 0.00 C ATOM 211 C PHE A 11 -6.135 -3.443 -0.693 1.00 0.00 C ATOM 212 O PHE A 11 -7.279 -3.120 -0.946 1.00 0.00 O ATOM 213 CB PHE A 11 -4.783 -5.049 -2.084 1.00 0.00 C ATOM 214 CG PHE A 11 -6.073 -5.798 -2.339 1.00 0.00 C ATOM 215 CD1 PHE A 11 -7.229 -5.106 -2.724 1.00 0.00 C ATOM 216 CD2 PHE A 11 -6.111 -7.191 -2.189 1.00 0.00 C ATOM 217 CE1 PHE A 11 -8.420 -5.804 -2.959 1.00 0.00 C ATOM 218 CE2 PHE A 11 -7.302 -7.889 -2.423 1.00 0.00 C ATOM 219 CZ PHE A 11 -8.456 -7.195 -2.809 1.00 0.00 C ATOM 0 H PHE A 11 -3.030 -3.691 -1.246 1.00 0.00 H new ATOM 0 HA PHE A 11 -5.486 -3.060 -2.672 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.126 -5.134 -2.949 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -4.256 -5.492 -1.239 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -7.201 -4.033 -2.840 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -5.221 -7.726 -1.893 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -9.310 -5.269 -3.256 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -7.331 -8.962 -2.306 1.00 0.00 H new ATOM 0 HZ PHE A 11 -9.374 -7.734 -2.991 1.00 0.00 H new ATOM 229 N LEU A 12 -5.756 -3.687 0.532 1.00 0.00 N ATOM 230 CA LEU A 12 -6.737 -3.572 1.651 1.00 0.00 C ATOM 231 C LEU A 12 -7.156 -2.112 1.836 1.00 0.00 C ATOM 232 O LEU A 12 -8.152 -1.818 2.465 1.00 0.00 O ATOM 233 CB LEU A 12 -5.993 -4.081 2.887 1.00 0.00 C ATOM 234 CG LEU A 12 -6.975 -4.801 3.812 1.00 0.00 C ATOM 235 CD1 LEU A 12 -6.844 -6.313 3.622 1.00 0.00 C ATOM 236 CD2 LEU A 12 -6.661 -4.446 5.267 1.00 0.00 C ATOM 0 H LEU A 12 -4.813 -3.960 0.807 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.647 -4.142 1.464 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.193 -4.759 2.590 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.526 -3.248 3.412 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.991 -4.490 3.571 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.545 -6.825 4.282 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.067 -6.570 2.587 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.827 -6.623 3.862 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.361 -4.959 5.926 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.644 -4.756 5.506 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.754 -3.369 5.407 1.00 0.00 H new ATOM 248 N HIS A 13 -6.408 -1.194 1.287 1.00 0.00 N ATOM 249 CA HIS A 13 -6.775 0.244 1.432 1.00 0.00 C ATOM 250 C HIS A 13 -7.905 0.596 0.461 1.00 0.00 C ATOM 251 O HIS A 13 -8.639 1.542 0.666 1.00 0.00 O ATOM 252 CB HIS A 13 -5.506 1.023 1.084 1.00 0.00 C ATOM 253 CG HIS A 13 -5.423 2.247 1.955 1.00 0.00 C ATOM 254 ND1 HIS A 13 -4.603 2.305 3.071 1.00 0.00 N ATOM 255 CD2 HIS A 13 -6.055 3.465 1.891 1.00 0.00 C ATOM 256 CE1 HIS A 13 -4.762 3.518 3.629 1.00 0.00 C ATOM 257 NE2 HIS A 13 -5.637 4.265 2.950 1.00 0.00 N ATOM 0 H HIS A 13 -5.562 -1.376 0.747 1.00 0.00 H new ATOM 0 HA HIS A 13 -7.129 0.479 2.436 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.627 0.396 1.233 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.518 1.310 0.033 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -6.768 3.757 1.134 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -4.245 3.848 4.518 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -5.935 5.217 3.162 1.00 0.00 H new ATOM 265 N SER A 14 -8.054 -0.161 -0.593 1.00 0.00 N ATOM 266 CA SER A 14 -9.142 0.131 -1.569 1.00 0.00 C ATOM 267 C SER A 14 -10.504 -0.148 -0.934 1.00 0.00 C ATOM 268 O SER A 14 -11.539 0.143 -1.501 1.00 0.00 O ATOM 269 CB SER A 14 -8.890 -0.818 -2.739 1.00 0.00 C ATOM 270 OG SER A 14 -8.121 -0.150 -3.732 1.00 0.00 O ATOM 0 H SER A 14 -7.471 -0.967 -0.819 1.00 0.00 H new ATOM 0 HA SER A 14 -9.146 1.174 -1.886 1.00 0.00 H new ATOM 0 HB2 SER A 14 -8.364 -1.708 -2.393 1.00 0.00 H new ATOM 0 HB3 SER A 14 -9.838 -1.152 -3.161 1.00 0.00 H new ATOM 0 HG SER A 14 -7.957 -0.758 -4.483 1.00 0.00 H new ATOM 276 N ALA A 15 -10.509 -0.708 0.241 1.00 0.00 N ATOM 277 CA ALA A 15 -11.799 -1.008 0.924 1.00 0.00 C ATOM 278 C ALA A 15 -12.397 0.279 1.500 1.00 0.00 C ATOM 279 O ALA A 15 -13.535 0.311 1.927 1.00 0.00 O ATOM 280 CB ALA A 15 -11.434 -1.980 2.046 1.00 0.00 C ATOM 0 H ALA A 15 -9.673 -0.973 0.761 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.541 -1.430 0.246 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.333 -2.251 2.599 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.986 -2.877 1.619 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.722 -1.506 2.721 1.00 0.00 H new ATOM 286 N LYS A 16 -11.634 1.337 1.515 1.00 0.00 N ATOM 287 CA LYS A 16 -12.147 2.624 2.064 1.00 0.00 C ATOM 288 C LYS A 16 -13.204 3.219 1.127 1.00 0.00 C ATOM 289 O LYS A 16 -13.855 4.193 1.451 1.00 0.00 O ATOM 290 CB LYS A 16 -10.920 3.532 2.135 1.00 0.00 C ATOM 291 CG LYS A 16 -11.172 4.663 3.133 1.00 0.00 C ATOM 292 CD LYS A 16 -10.046 5.692 3.027 1.00 0.00 C ATOM 293 CE LYS A 16 -10.190 6.471 1.718 1.00 0.00 C ATOM 294 NZ LYS A 16 -9.614 7.813 2.006 1.00 0.00 N ATOM 0 H LYS A 16 -10.675 1.366 1.170 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.624 2.500 3.036 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.046 2.955 2.438 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.704 3.945 1.150 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -12.133 5.136 2.929 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -11.222 4.265 4.146 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.082 6.375 3.875 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.078 5.193 3.061 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.657 5.979 0.905 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -11.235 6.546 1.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.676 8.407 1.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.146 8.260 2.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.617 7.710 2.285 1.00 0.00 H new ATOM 308 N LYS A 17 -13.378 2.642 -0.029 1.00 0.00 N ATOM 309 CA LYS A 17 -14.393 3.176 -0.984 1.00 0.00 C ATOM 310 C LYS A 17 -15.780 3.166 -0.338 1.00 0.00 C ATOM 311 O LYS A 17 -16.643 3.948 -0.683 1.00 0.00 O ATOM 312 CB LYS A 17 -14.351 2.222 -2.178 1.00 0.00 C ATOM 313 CG LYS A 17 -13.314 2.712 -3.189 1.00 0.00 C ATOM 314 CD LYS A 17 -12.968 1.579 -4.155 1.00 0.00 C ATOM 315 CE LYS A 17 -11.558 1.793 -4.710 1.00 0.00 C ATOM 316 NZ LYS A 17 -11.756 2.101 -6.154 1.00 0.00 N ATOM 0 H LYS A 17 -12.863 1.824 -0.355 1.00 0.00 H new ATOM 0 HA LYS A 17 -14.186 4.205 -1.277 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -14.100 1.215 -1.844 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -15.333 2.167 -2.647 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -13.704 3.568 -3.740 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -12.416 3.049 -2.671 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -13.026 0.619 -3.642 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -13.691 1.549 -4.971 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.052 2.611 -4.198 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -10.942 0.904 -4.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -10.832 2.261 -6.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.234 1.302 -6.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.340 2.956 -6.250 1.00 0.00 H new ATOM 330 N PHE A 18 -15.999 2.285 0.599 1.00 0.00 N ATOM 331 CA PHE A 18 -17.330 2.222 1.268 1.00 0.00 C ATOM 332 C PHE A 18 -17.203 2.657 2.730 1.00 0.00 C ATOM 333 O PHE A 18 -17.820 2.084 3.607 1.00 0.00 O ATOM 334 CB PHE A 18 -17.747 0.755 1.175 1.00 0.00 C ATOM 335 CG PHE A 18 -19.232 0.635 1.424 1.00 0.00 C ATOM 336 CD1 PHE A 18 -20.133 0.780 0.362 1.00 0.00 C ATOM 337 CD2 PHE A 18 -19.707 0.379 2.715 1.00 0.00 C ATOM 338 CE1 PHE A 18 -21.509 0.669 0.592 1.00 0.00 C ATOM 339 CE2 PHE A 18 -21.083 0.268 2.945 1.00 0.00 C ATOM 340 CZ PHE A 18 -21.984 0.412 1.884 1.00 0.00 C ATOM 0 H PHE A 18 -15.314 1.606 0.931 1.00 0.00 H new ATOM 0 HA PHE A 18 -18.062 2.882 0.804 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -17.500 0.358 0.191 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -17.196 0.163 1.906 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -19.766 0.977 -0.634 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -19.012 0.267 3.534 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -22.204 0.782 -0.227 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -21.450 0.071 3.942 1.00 0.00 H new ATOM 0 HZ PHE A 18 -23.046 0.325 2.062 1.00 0.00 H new HETATM 350 N NH2 A 19 -16.420 3.656 3.033 1.00 0.00 N TER 353 NH2 A 19