USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 173 hydrogens (22 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 NoAdj-H: A 4 DBB HB3 : A 4 DBB CB : A 1 CYS SG :(H bumps) USER MOD NoAdj-H: A 4 DBB H : A 4 DBB N : A 3 ILE C :(H bumps) USER MOD NoAdj-H: A 10 DAL HB3 : A 10 DAL CB : A 2 CYS SG :(H bumps) USER MOD NoAdj-H: A 10 DAL HB2 : A 10 DAL CB : A 2 CYS SG :(H bumps) USER MOD NoAdj-H: A 10 DAL H2 : A 10 DAL N : A 9 GLY C :(H bumps) USER MOD NoAdj-H: A 10 DAL H : A 10 DAL N : A 9 GLY C :(H bumps) USER MOD NoAdj-H: A 13 DBB HB2 : A 13 DBB CB : A 18 CYS SG :(H bumps) USER MOD NoAdj-H: A 13 DBB H1 : A 13 DBB N : A 12 PRO C :(H bumps) USER MOD NoAdj-H: A 13 DBB H : A 13 DBB N : A 12 PRO C :(H bumps) USER MOD NoAdj-H: A 19 DBB HB2 : A 19 DBB CB : A 27 CYS SG :(H bumps) USER MOD NoAdj-H: A 19 DBB H : A 19 DBB N : A 18 CYS C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 138:sc= 0.00981 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= -0.116 USER MOD Single : A 14 ASN : amide:sc= -0.656 K(o=-0.66,f=-3.2!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -167:sc= -0.0078 (180deg=-0.18) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 12.405 -6.368 3.078 1.00 0.00 N ATOM 2 CA CYS A 1 13.636 -5.677 2.599 1.00 0.00 C ATOM 3 C CYS A 1 13.711 -5.776 1.079 1.00 0.00 C ATOM 4 O CYS A 1 13.451 -6.833 0.502 1.00 0.00 O ATOM 5 CB CYS A 1 14.868 -6.340 3.231 1.00 0.00 C ATOM 6 SG CYS A 1 16.365 -5.449 2.744 1.00 0.00 S ATOM 0 H1 CYS A 1 12.627 -6.922 3.930 1.00 0.00 H new ATOM 0 H2 CYS A 1 11.676 -5.662 3.304 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.052 -7.004 2.334 1.00 0.00 H new ATOM 0 HA CYS A 1 13.608 -4.626 2.888 1.00 0.00 H new ATOM 0 HB2 CYS A 1 14.773 -6.343 4.317 1.00 0.00 H new ATOM 0 HB3 CYS A 1 14.934 -7.381 2.914 1.00 0.00 H new ATOM 13 N CYS A 2 14.071 -4.670 0.434 1.00 0.00 N ATOM 14 CA CYS A 2 14.180 -4.650 -1.021 1.00 0.00 C ATOM 15 C CYS A 2 15.610 -4.970 -1.445 1.00 0.00 C ATOM 16 O CYS A 2 15.852 -5.926 -2.182 1.00 0.00 O ATOM 17 CB CYS A 2 13.787 -3.271 -1.555 1.00 0.00 C ATOM 18 SG CYS A 2 14.465 -1.991 -0.469 1.00 0.00 S ATOM 0 H CYS A 2 14.290 -3.784 0.890 1.00 0.00 H new ATOM 0 HA CYS A 2 13.507 -5.403 -1.432 1.00 0.00 H new ATOM 0 HB2 CYS A 2 14.164 -3.140 -2.569 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.702 -3.184 -1.605 1.00 0.00 H new ATOM 23 N ILE A 3 16.553 -4.165 -0.966 1.00 0.00 N ATOM 24 CA ILE A 3 17.958 -4.371 -1.292 1.00 0.00 C ATOM 25 C ILE A 3 18.539 -5.477 -0.422 1.00 0.00 C ATOM 26 O ILE A 3 19.692 -5.868 -0.593 1.00 0.00 O ATOM 27 CB ILE A 3 18.741 -3.068 -1.075 1.00 0.00 C ATOM 28 CG1 ILE A 3 18.889 -2.339 -2.411 1.00 0.00 C ATOM 29 CG2 ILE A 3 20.136 -3.379 -0.520 1.00 0.00 C ATOM 30 CD1 ILE A 3 17.557 -1.691 -2.796 1.00 0.00 C ATOM 0 H ILE A 3 16.371 -3.369 -0.355 1.00 0.00 H new ATOM 0 HA ILE A 3 18.039 -4.665 -2.338 1.00 0.00 H new ATOM 0 HB ILE A 3 18.200 -2.443 -0.364 1.00 0.00 H new ATOM 0 HG12 ILE A 3 19.666 -1.578 -2.337 1.00 0.00 H new ATOM 0 HG13 ILE A 3 19.201 -3.039 -3.186 1.00 0.00 H new ATOM 0 HG21 ILE A 3 20.683 -2.449 -0.370 1.00 0.00 H new ATOM 0 HG22 ILE A 3 20.041 -3.902 0.432 1.00 0.00 H new ATOM 0 HG23 ILE A 3 20.677 -4.008 -1.227 1.00 0.00 H new ATOM 0 HD11 ILE A 3 17.666 -1.172 -3.749 1.00 0.00 H new ATOM 0 HD12 ILE A 3 16.791 -2.461 -2.888 1.00 0.00 H new ATOM 0 HD13 ILE A 3 17.264 -0.977 -2.026 1.00 0.00 H new HETATM 42 N DBB A 4 17.734 -5.966 0.512 1.00 0.00 N HETATM 43 CA DBB A 4 18.184 -7.019 1.411 1.00 0.00 C HETATM 44 C DBB A 4 19.704 -6.955 1.563 1.00 0.00 C HETATM 45 O DBB A 4 20.394 -7.972 1.477 1.00 0.00 O HETATM 46 CB DBB A 4 17.500 -6.864 2.782 1.00 0.00 C HETATM 47 CG DBB A 4 18.546 -6.613 3.876 1.00 0.00 C HETATM 0 HG3 DBB A 4 19.238 -7.454 3.918 1.00 0.00 H new HETATM 0 HG2 DBB A 4 19.098 -5.701 3.650 1.00 0.00 H new HETATM 0 HG1 DBB A 4 18.047 -6.506 4.839 1.00 0.00 H new HETATM 0 HB2 DBB A 4 16.930 -7.763 3.015 1.00 0.00 H new HETATM 0 HA DBB A 4 17.914 -7.989 0.994 1.00 0.00 H new HETATM 0 H1 DBB A 4 16.741 -5.866 0.300 1.00 0.00 H new ATOM 54 N GLY A 5 20.209 -5.747 1.789 1.00 0.00 N ATOM 55 CA GLY A 5 21.646 -5.545 1.954 1.00 0.00 C ATOM 56 C GLY A 5 21.943 -4.798 3.249 1.00 0.00 C ATOM 57 O GLY A 5 21.599 -5.261 4.336 1.00 0.00 O ATOM 0 H GLY A 5 19.650 -4.897 1.862 1.00 0.00 H new ATOM 0 HA2 GLY A 5 22.155 -6.509 1.960 1.00 0.00 H new ATOM 0 HA3 GLY A 5 22.038 -4.983 1.107 1.00 0.00 H new ATOM 61 N GLU A 6 22.582 -3.641 3.125 1.00 0.00 N ATOM 62 CA GLU A 6 22.919 -2.840 4.296 1.00 0.00 C ATOM 63 C GLU A 6 22.382 -1.422 4.145 1.00 0.00 C ATOM 64 O GLU A 6 22.775 -0.519 4.884 1.00 0.00 O ATOM 65 CB GLU A 6 24.437 -2.797 4.482 1.00 0.00 C ATOM 66 CG GLU A 6 24.941 -4.191 4.857 1.00 0.00 C ATOM 67 CD GLU A 6 26.461 -4.182 4.974 1.00 0.00 C ATOM 68 OE1 GLU A 6 27.043 -3.123 4.799 1.00 0.00 O ATOM 69 OE2 GLU A 6 27.022 -5.234 5.233 1.00 0.00 O1- ATOM 0 H GLU A 6 22.875 -3.239 2.235 1.00 0.00 H new ATOM 0 HA GLU A 6 22.461 -3.299 5.172 1.00 0.00 H new ATOM 0 HB2 GLU A 6 24.918 -2.459 3.564 1.00 0.00 H new ATOM 0 HB3 GLU A 6 24.699 -2.081 5.261 1.00 0.00 H new ATOM 0 HG2 GLU A 6 24.497 -4.505 5.802 1.00 0.00 H new ATOM 0 HG3 GLU A 6 24.630 -4.914 4.103 1.00 0.00 H new ATOM 76 N SER A 7 21.483 -1.234 3.186 1.00 0.00 N ATOM 77 CA SER A 7 20.899 0.079 2.951 1.00 0.00 C ATOM 78 C SER A 7 19.484 0.144 3.517 1.00 0.00 C ATOM 79 O SER A 7 18.928 -0.866 3.946 1.00 0.00 O ATOM 80 CB SER A 7 20.869 0.377 1.451 1.00 0.00 C ATOM 81 OG SER A 7 19.894 -0.447 0.827 1.00 0.00 O ATOM 0 H SER A 7 21.145 -1.968 2.564 1.00 0.00 H new ATOM 0 HA SER A 7 21.513 0.826 3.455 1.00 0.00 H new ATOM 0 HB2 SER A 7 20.635 1.428 1.282 1.00 0.00 H new ATOM 0 HB3 SER A 7 21.850 0.194 1.013 1.00 0.00 H new ATOM 0 HG SER A 7 19.872 -0.257 -0.134 1.00 0.00 H new ATOM 87 N PRO A 8 18.904 1.312 3.526 1.00 0.00 N ATOM 88 CA PRO A 8 17.524 1.531 4.052 1.00 0.00 C ATOM 89 C PRO A 8 16.479 0.746 3.262 1.00 0.00 C ATOM 90 O PRO A 8 16.618 0.546 2.057 1.00 0.00 O ATOM 91 CB PRO A 8 17.301 3.042 3.903 1.00 0.00 C ATOM 92 CG PRO A 8 18.659 3.635 3.714 1.00 0.00 C ATOM 93 CD PRO A 8 19.500 2.560 3.037 1.00 0.00 C ATOM 0 HA PRO A 8 17.423 1.186 5.081 1.00 0.00 H new ATOM 0 HB2 PRO A 8 16.657 3.260 3.051 1.00 0.00 H new ATOM 0 HB3 PRO A 8 16.813 3.455 4.786 1.00 0.00 H new ATOM 0 HG2 PRO A 8 18.609 4.535 3.100 1.00 0.00 H new ATOM 0 HG3 PRO A 8 19.094 3.925 4.670 1.00 0.00 H new ATOM 0 HD2 PRO A 8 19.448 2.633 1.951 1.00 0.00 H new ATOM 0 HD3 PRO A 8 20.552 2.639 3.312 1.00 0.00 H new ATOM 101 N GLY A 9 15.434 0.301 3.954 1.00 0.00 N ATOM 102 CA GLY A 9 14.372 -0.465 3.310 1.00 0.00 C ATOM 103 C GLY A 9 13.994 0.150 1.967 1.00 0.00 C ATOM 104 O GLY A 9 14.527 1.191 1.577 1.00 0.00 O ATOM 0 H GLY A 9 15.300 0.456 4.953 1.00 0.00 H new ATOM 0 HA2 GLY A 9 14.698 -1.495 3.164 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.497 -0.497 3.959 1.00 0.00 H new HETATM 108 N DAL A 10 13.074 -0.500 1.260 1.00 0.00 N HETATM 109 CA DAL A 10 12.641 -0.006 -0.043 1.00 0.00 C HETATM 110 CB DAL A 10 13.525 -0.598 -1.140 1.00 0.00 C HETATM 111 C DAL A 10 12.714 1.516 -0.085 1.00 0.00 C HETATM 112 O DAL A 10 12.507 2.185 0.927 1.00 0.00 O HETATM 0 HB1 DAL A 10 13.198 -0.226 -2.111 1.00 0.00 H new HETATM 0 HA DAL A 10 11.608 -0.311 -0.208 1.00 0.00 H new ATOM 117 N ALA A 11 13.008 2.057 -1.263 1.00 0.00 N ATOM 118 CA ALA A 11 13.102 3.498 -1.422 1.00 0.00 C ATOM 119 C ALA A 11 13.513 3.845 -2.848 1.00 0.00 C ATOM 120 O ALA A 11 14.640 4.266 -3.097 1.00 0.00 O ATOM 121 CB ALA A 11 14.126 4.064 -0.439 1.00 0.00 C ATOM 0 H ALA A 11 13.183 1.522 -2.113 1.00 0.00 H new ATOM 0 HA ALA A 11 12.126 3.937 -1.218 1.00 0.00 H new ATOM 0 HB1 ALA A 11 14.191 5.145 -0.564 1.00 0.00 H new ATOM 0 HB2 ALA A 11 13.817 3.834 0.581 1.00 0.00 H new ATOM 0 HB3 ALA A 11 15.101 3.617 -0.632 1.00 0.00 H new ATOM 127 N PRO A 12 12.612 3.674 -3.776 1.00 0.00 N ATOM 128 CA PRO A 12 12.864 3.976 -5.214 1.00 0.00 C ATOM 129 C PRO A 12 13.386 5.392 -5.409 1.00 0.00 C ATOM 130 O PRO A 12 12.908 6.336 -4.780 1.00 0.00 O ATOM 131 CB PRO A 12 11.492 3.800 -5.884 1.00 0.00 C ATOM 132 CG PRO A 12 10.496 3.703 -4.771 1.00 0.00 C ATOM 133 CD PRO A 12 11.255 3.170 -3.560 1.00 0.00 C ATOM 0 HA PRO A 12 13.627 3.324 -5.639 1.00 0.00 H new ATOM 0 HB2 PRO A 12 11.266 4.643 -6.537 1.00 0.00 H new ATOM 0 HB3 PRO A 12 11.473 2.903 -6.503 1.00 0.00 H new ATOM 0 HG2 PRO A 12 10.057 4.677 -4.556 1.00 0.00 H new ATOM 0 HG3 PRO A 12 9.676 3.037 -5.040 1.00 0.00 H new ATOM 0 HD2 PRO A 12 10.832 3.537 -2.625 1.00 0.00 H new ATOM 0 HD3 PRO A 12 11.231 2.081 -3.515 1.00 0.00 H new HETATM 141 N DBB A 13 14.383 5.527 -6.273 1.00 0.00 N HETATM 142 CA DBB A 13 14.984 6.827 -6.525 1.00 0.00 C HETATM 143 C DBB A 13 15.777 7.260 -5.294 1.00 0.00 C HETATM 144 O DBB A 13 16.419 8.309 -5.279 1.00 0.00 O HETATM 145 CB DBB A 13 15.887 6.756 -7.766 1.00 0.00 C HETATM 146 CG DBB A 13 16.502 5.360 -7.888 1.00 0.00 C HETATM 0 HG3 DBB A 13 17.097 5.145 -7.000 1.00 0.00 H new HETATM 0 HG2 DBB A 13 15.708 4.619 -7.980 1.00 0.00 H new HETATM 0 HG1 DBB A 13 17.140 5.320 -8.771 1.00 0.00 H new HETATM 0 HB3 DBB A 13 15.308 6.987 -8.660 1.00 0.00 H new HETATM 0 HA DBB A 13 14.205 7.564 -6.718 1.00 0.00 H new ATOM 153 N ASN A 14 15.700 6.432 -4.255 1.00 0.00 N ATOM 154 CA ASN A 14 16.390 6.709 -3.003 1.00 0.00 C ATOM 155 C ASN A 14 17.404 5.610 -2.696 1.00 0.00 C ATOM 156 O ASN A 14 18.110 5.671 -1.689 1.00 0.00 O ATOM 157 CB ASN A 14 15.370 6.785 -1.865 1.00 0.00 C ATOM 158 CG ASN A 14 16.076 7.114 -0.553 1.00 0.00 C ATOM 159 OD1 ASN A 14 16.229 6.245 0.305 1.00 0.00 O ATOM 160 ND2 ASN A 14 16.518 8.325 -0.348 1.00 0.00 N ATOM 0 H ASN A 14 15.165 5.563 -4.258 1.00 0.00 H new ATOM 0 HA ASN A 14 16.916 7.659 -3.097 1.00 0.00 H new ATOM 0 HB2 ASN A 14 14.622 7.547 -2.086 1.00 0.00 H new ATOM 0 HB3 ASN A 14 14.842 5.836 -1.775 1.00 0.00 H new ATOM 0 HD21 ASN A 14 16.992 8.554 0.526 1.00 0.00 H new ATOM 0 HD22 ASN A 14 16.389 9.042 -1.061 1.00 0.00 H new ATOM 167 N ASP A 15 17.463 4.604 -3.562 1.00 0.00 N ATOM 168 CA ASP A 15 18.388 3.493 -3.367 1.00 0.00 C ATOM 169 C ASP A 15 18.592 2.719 -4.667 1.00 0.00 C ATOM 170 O ASP A 15 17.952 3.005 -5.678 1.00 0.00 O ATOM 171 CB ASP A 15 17.854 2.551 -2.284 1.00 0.00 C ATOM 172 CG ASP A 15 18.186 3.104 -0.902 1.00 0.00 C ATOM 173 OD1 ASP A 15 19.107 3.900 -0.810 1.00 0.00 O ATOM 174 OD2 ASP A 15 17.515 2.725 0.044 1.00 0.00 O1- ATOM 0 H ASP A 15 16.886 4.535 -4.400 1.00 0.00 H new ATOM 0 HA ASP A 15 19.349 3.901 -3.052 1.00 0.00 H new ATOM 0 HB2 ASP A 15 16.775 2.437 -2.389 1.00 0.00 H new ATOM 0 HB3 ASP A 15 18.293 1.560 -2.403 1.00 0.00 H new ATOM 179 N TYR A 16 19.489 1.739 -4.629 1.00 0.00 N ATOM 180 CA TYR A 16 19.774 0.928 -5.810 1.00 0.00 C ATOM 181 C TYR A 16 20.563 1.733 -6.835 1.00 0.00 C ATOM 182 O TYR A 16 21.713 1.412 -7.141 1.00 0.00 O ATOM 183 CB TYR A 16 18.467 0.442 -6.437 1.00 0.00 C ATOM 184 CG TYR A 16 18.774 -0.502 -7.576 1.00 0.00 C ATOM 185 CD1 TYR A 16 19.033 -1.854 -7.319 1.00 0.00 C ATOM 186 CD2 TYR A 16 18.797 -0.024 -8.893 1.00 0.00 C ATOM 187 CE1 TYR A 16 19.315 -2.727 -8.376 1.00 0.00 C ATOM 188 CE2 TYR A 16 19.081 -0.897 -9.951 1.00 0.00 C ATOM 189 CZ TYR A 16 19.339 -2.248 -9.692 1.00 0.00 C ATOM 190 OH TYR A 16 19.615 -3.110 -10.735 1.00 0.00 O ATOM 0 H TYR A 16 20.028 1.487 -3.800 1.00 0.00 H new ATOM 0 HA TYR A 16 20.371 0.069 -5.502 1.00 0.00 H new ATOM 0 HB2 TYR A 16 17.857 -0.062 -5.687 1.00 0.00 H new ATOM 0 HB3 TYR A 16 17.888 1.291 -6.800 1.00 0.00 H new ATOM 0 HD1 TYR A 16 19.015 -2.223 -6.304 1.00 0.00 H new ATOM 0 HD2 TYR A 16 18.596 1.018 -9.092 1.00 0.00 H new ATOM 0 HE1 TYR A 16 19.514 -3.770 -8.177 1.00 0.00 H new ATOM 0 HE2 TYR A 16 19.101 -0.528 -10.966 1.00 0.00 H new ATOM 0 HH TYR A 16 19.591 -2.617 -11.582 1.00 0.00 H new ATOM 200 N LYS A 17 19.939 2.779 -7.362 1.00 0.00 N ATOM 201 CA LYS A 17 20.590 3.627 -8.355 1.00 0.00 C ATOM 202 C LYS A 17 20.006 5.036 -8.333 1.00 0.00 C ATOM 203 O LYS A 17 19.371 5.467 -9.296 1.00 0.00 O ATOM 204 CB LYS A 17 20.425 3.021 -9.749 1.00 0.00 C ATOM 205 CG LYS A 17 21.463 1.915 -9.950 1.00 0.00 C ATOM 206 CD LYS A 17 21.223 1.227 -11.296 1.00 0.00 C ATOM 207 CE LYS A 17 22.178 0.040 -11.441 1.00 0.00 C ATOM 208 NZ LYS A 17 23.576 0.538 -11.576 1.00 0.00 N1+ ATOM 0 H LYS A 17 18.989 3.060 -7.121 1.00 0.00 H new ATOM 0 HA LYS A 17 21.650 3.688 -8.110 1.00 0.00 H new ATOM 0 HB2 LYS A 17 19.420 2.616 -9.865 1.00 0.00 H new ATOM 0 HB3 LYS A 17 20.548 3.792 -10.509 1.00 0.00 H new ATOM 0 HG2 LYS A 17 22.468 2.335 -9.919 1.00 0.00 H new ATOM 0 HG3 LYS A 17 21.396 1.188 -9.141 1.00 0.00 H new ATOM 0 HD2 LYS A 17 20.190 0.886 -11.363 1.00 0.00 H new ATOM 0 HD3 LYS A 17 21.379 1.934 -12.111 1.00 0.00 H new ATOM 0 HE2 LYS A 17 22.096 -0.614 -10.573 1.00 0.00 H new ATOM 0 HE3 LYS A 17 21.907 -0.554 -12.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 24.192 -0.238 -11.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 23.604 1.308 -12.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 23.909 0.892 -10.656 1.00 0.00 H new ATOM 222 N CYS A 18 20.227 5.747 -7.232 1.00 0.00 N ATOM 223 CA CYS A 18 19.727 7.111 -7.095 1.00 0.00 C ATOM 224 C CYS A 18 20.627 7.921 -6.175 1.00 0.00 C ATOM 225 O CYS A 18 20.150 8.610 -5.273 1.00 0.00 O ATOM 226 CB CYS A 18 18.313 7.103 -6.520 1.00 0.00 C ATOM 227 SG CYS A 18 17.207 7.992 -7.653 1.00 0.00 S ATOM 0 H CYS A 18 20.747 5.403 -6.424 1.00 0.00 H new ATOM 0 HA CYS A 18 19.718 7.566 -8.086 1.00 0.00 H new ATOM 0 HB2 CYS A 18 17.968 6.078 -6.384 1.00 0.00 H new ATOM 0 HB3 CYS A 18 18.304 7.575 -5.538 1.00 0.00 H new HETATM 232 N DBB A 19 21.930 7.833 -6.403 1.00 0.00 N HETATM 233 CA DBB A 19 22.895 8.560 -5.586 1.00 0.00 C HETATM 234 C DBB A 19 22.578 8.397 -4.102 1.00 0.00 C HETATM 235 O DBB A 19 23.007 9.199 -3.273 1.00 0.00 O HETATM 236 CB DBB A 19 24.309 8.041 -5.858 1.00 0.00 C HETATM 237 CG DBB A 19 25.312 8.824 -5.008 1.00 0.00 C HETATM 0 HG3 DBB A 19 25.258 9.882 -5.264 1.00 0.00 H new HETATM 0 HG2 DBB A 19 25.074 8.694 -3.952 1.00 0.00 H new HETATM 0 HG1 DBB A 19 26.319 8.455 -5.201 1.00 0.00 H new HETATM 0 HB3 DBB A 19 24.369 6.978 -5.624 1.00 0.00 H new HETATM 0 HA DBB A 19 22.834 9.616 -5.848 1.00 0.00 H new HETATM 0 H1 DBB A 19 22.010 7.846 -7.420 1.00 0.00 H new ATOM 244 N LYS A 20 21.831 7.348 -3.773 1.00 0.00 N ATOM 245 CA LYS A 20 21.470 7.083 -2.383 1.00 0.00 C ATOM 246 C LYS A 20 21.863 5.665 -1.985 1.00 0.00 C ATOM 247 O LYS A 20 21.802 4.741 -2.795 1.00 0.00 O ATOM 248 CB LYS A 20 19.965 7.280 -2.186 1.00 0.00 C ATOM 249 CG LYS A 20 19.611 8.757 -2.378 1.00 0.00 C ATOM 250 CD LYS A 20 20.252 9.585 -1.264 1.00 0.00 C ATOM 251 CE LYS A 20 19.922 11.063 -1.474 1.00 0.00 C ATOM 252 NZ LYS A 20 20.543 11.869 -0.385 1.00 0.00 N1+ ATOM 0 H LYS A 20 21.466 6.672 -4.443 1.00 0.00 H new ATOM 0 HA LYS A 20 22.011 7.784 -1.747 1.00 0.00 H new ATOM 0 HB2 LYS A 20 19.412 6.667 -2.898 1.00 0.00 H new ATOM 0 HB3 LYS A 20 19.673 6.952 -1.188 1.00 0.00 H new ATOM 0 HG2 LYS A 20 19.962 9.103 -3.350 1.00 0.00 H new ATOM 0 HG3 LYS A 20 18.529 8.887 -2.365 1.00 0.00 H new ATOM 0 HD2 LYS A 20 19.885 9.254 -0.293 1.00 0.00 H new ATOM 0 HD3 LYS A 20 21.332 9.439 -1.263 1.00 0.00 H new ATOM 0 HE2 LYS A 20 20.292 11.395 -2.444 1.00 0.00 H new ATOM 0 HE3 LYS A 20 18.842 11.209 -1.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 20.319 12.875 -0.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 20.169 11.557 0.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 21.575 11.738 -0.401 1.00 0.00 H new ATOM 266 N GLY A 21 22.266 5.502 -0.729 1.00 0.00 N ATOM 267 CA GLY A 21 22.671 4.193 -0.229 1.00 0.00 C ATOM 268 C GLY A 21 23.933 4.298 0.619 1.00 0.00 C ATOM 269 O GLY A 21 25.012 4.598 0.109 1.00 0.00 O ATOM 0 H GLY A 21 22.321 6.255 -0.043 1.00 0.00 H new ATOM 0 HA2 GLY A 21 21.865 3.761 0.364 1.00 0.00 H new ATOM 0 HA3 GLY A 21 22.847 3.518 -1.067 1.00 0.00 H new ATOM 273 N ARG A 22 23.789 4.050 1.916 1.00 0.00 N ATOM 274 CA ARG A 22 24.923 4.119 2.830 1.00 0.00 C ATOM 275 C ARG A 22 25.933 3.019 2.522 1.00 0.00 C ATOM 276 O ARG A 22 27.143 3.235 2.592 1.00 0.00 O ATOM 277 CB ARG A 22 24.439 3.979 4.272 1.00 0.00 C ATOM 278 CG ARG A 22 23.682 5.245 4.676 1.00 0.00 C ATOM 279 CD ARG A 22 23.156 5.095 6.102 1.00 0.00 C ATOM 280 NE ARG A 22 22.427 6.293 6.496 1.00 0.00 N ATOM 281 CZ ARG A 22 21.132 6.428 6.228 1.00 0.00 C ATOM 282 NH1 ARG A 22 20.489 5.480 5.599 1.00 0.00 N1+ ATOM 283 NH2 ARG A 22 20.501 7.513 6.588 1.00 0.00 N ATOM 0 H ARG A 22 22.903 3.801 2.356 1.00 0.00 H new ATOM 0 HA ARG A 22 25.409 5.086 2.701 1.00 0.00 H new ATOM 0 HB2 ARG A 22 23.791 3.108 4.367 1.00 0.00 H new ATOM 0 HB3 ARG A 22 25.287 3.820 4.938 1.00 0.00 H new ATOM 0 HG2 ARG A 22 24.340 6.111 4.610 1.00 0.00 H new ATOM 0 HG3 ARG A 22 22.854 5.421 3.989 1.00 0.00 H new ATOM 0 HD2 ARG A 22 22.503 4.225 6.167 1.00 0.00 H new ATOM 0 HD3 ARG A 22 23.986 4.923 6.788 1.00 0.00 H new ATOM 0 HE ARG A 22 22.918 7.041 6.986 1.00 0.00 H new ATOM 0 HH11 ARG A 22 20.981 4.634 5.312 1.00 0.00 H new ATOM 0 HH12 ARG A 22 19.495 5.586 5.395 1.00 0.00 H new ATOM 0 HH21 ARG A 22 21.002 8.257 7.075 1.00 0.00 H new ATOM 0 HH22 ARG A 22 19.507 7.617 6.383 1.00 0.00 H new ATOM 297 N GLY A 23 25.427 1.837 2.186 1.00 0.00 N ATOM 298 CA GLY A 23 26.294 0.708 1.875 1.00 0.00 C ATOM 299 C GLY A 23 26.657 0.683 0.395 1.00 0.00 C ATOM 300 O GLY A 23 26.999 1.710 -0.190 1.00 0.00 O ATOM 0 H GLY A 23 24.429 1.637 2.123 1.00 0.00 H new ATOM 0 HA2 GLY A 23 27.203 0.768 2.474 1.00 0.00 H new ATOM 0 HA3 GLY A 23 25.795 -0.222 2.145 1.00 0.00 H new ATOM 304 N PRO A 24 26.586 -0.470 -0.212 1.00 0.00 N ATOM 305 CA PRO A 24 26.914 -0.646 -1.656 1.00 0.00 C ATOM 306 C PRO A 24 25.917 0.066 -2.566 1.00 0.00 C ATOM 307 O PRO A 24 26.210 0.334 -3.730 1.00 0.00 O ATOM 308 CB PRO A 24 26.858 -2.162 -1.865 1.00 0.00 C ATOM 309 CG PRO A 24 25.990 -2.680 -0.768 1.00 0.00 C ATOM 310 CD PRO A 24 26.183 -1.737 0.416 1.00 0.00 C ATOM 0 HA PRO A 24 27.883 -0.214 -1.907 1.00 0.00 H new ATOM 0 HB2 PRO A 24 26.445 -2.409 -2.843 1.00 0.00 H new ATOM 0 HB3 PRO A 24 27.854 -2.602 -1.819 1.00 0.00 H new ATOM 0 HG2 PRO A 24 24.945 -2.705 -1.078 1.00 0.00 H new ATOM 0 HG3 PRO A 24 26.268 -3.700 -0.502 1.00 0.00 H new ATOM 0 HD2 PRO A 24 25.265 -1.624 0.992 1.00 0.00 H new ATOM 0 HD3 PRO A 24 26.946 -2.105 1.101 1.00 0.00 H new ATOM 318 N GLY A 25 24.739 0.369 -2.021 1.00 0.00 N ATOM 319 CA GLY A 25 23.700 1.051 -2.788 1.00 0.00 C ATOM 320 C GLY A 25 24.289 1.750 -4.006 1.00 0.00 C ATOM 321 O GLY A 25 25.281 2.474 -3.900 1.00 0.00 O ATOM 0 H GLY A 25 24.482 0.154 -1.057 1.00 0.00 H new ATOM 0 HA2 GLY A 25 22.947 0.331 -3.107 1.00 0.00 H new ATOM 0 HA3 GLY A 25 23.195 1.781 -2.155 1.00 0.00 H new ATOM 325 N GLY A 26 23.677 1.529 -5.164 1.00 0.00 N ATOM 326 CA GLY A 26 24.153 2.142 -6.398 1.00 0.00 C ATOM 327 C GLY A 26 23.711 3.596 -6.489 1.00 0.00 C ATOM 328 O GLY A 26 22.979 4.088 -5.629 1.00 0.00 O ATOM 0 H GLY A 26 22.856 0.934 -5.274 1.00 0.00 H new ATOM 0 HA2 GLY A 26 25.241 2.085 -6.441 1.00 0.00 H new ATOM 0 HA3 GLY A 26 23.771 1.587 -7.255 1.00 0.00 H new ATOM 332 N CYS A 27 24.160 4.282 -7.535 1.00 0.00 N ATOM 333 CA CYS A 27 23.803 5.682 -7.722 1.00 0.00 C ATOM 334 C CYS A 27 22.839 5.840 -8.895 1.00 0.00 C ATOM 335 O CYS A 27 22.498 4.867 -9.567 1.00 0.00 O ATOM 336 CB CYS A 27 25.057 6.517 -7.978 1.00 0.00 C ATOM 337 SG CYS A 27 24.708 8.256 -7.611 1.00 0.00 S ATOM 0 H CYS A 27 24.766 3.895 -8.259 1.00 0.00 H new ATOM 0 HA CYS A 27 23.314 6.032 -6.813 1.00 0.00 H new ATOM 0 HB2 CYS A 27 25.878 6.160 -7.356 1.00 0.00 H new ATOM 0 HB3 CYS A 27 25.373 6.409 -9.016 1.00 0.00 H new ATOM 342 N TYR A 28 22.402 7.072 -9.134 1.00 0.00 N ATOM 343 CA TYR A 28 21.477 7.344 -10.228 1.00 0.00 C ATOM 344 C TYR A 28 21.863 6.551 -11.473 1.00 0.00 C ATOM 345 O TYR A 28 23.029 6.218 -11.603 1.00 0.00 O ATOM 346 CB TYR A 28 21.471 8.840 -10.549 1.00 0.00 C ATOM 347 CG TYR A 28 22.888 9.348 -10.626 1.00 0.00 C ATOM 348 CD1 TYR A 28 23.620 9.208 -11.810 1.00 0.00 C ATOM 349 CD2 TYR A 28 23.471 9.962 -9.510 1.00 0.00 C ATOM 350 CE1 TYR A 28 24.934 9.683 -11.880 1.00 0.00 C ATOM 351 CE2 TYR A 28 24.785 10.436 -9.580 1.00 0.00 C ATOM 352 CZ TYR A 28 25.518 10.298 -10.765 1.00 0.00 C ATOM 353 OH TYR A 28 26.814 10.768 -10.834 1.00 0.00 O ATOM 354 OXT TYR A 28 20.984 6.287 -12.276 1.00 0.00 O ATOM 0 H TYR A 28 22.671 7.892 -8.590 1.00 0.00 H new ATOM 0 HA TYR A 28 20.479 7.037 -9.917 1.00 0.00 H new ATOM 0 HB2 TYR A 28 20.959 9.017 -11.495 1.00 0.00 H new ATOM 0 HB3 TYR A 28 20.920 9.384 -9.782 1.00 0.00 H new ATOM 0 HD1 TYR A 28 23.171 8.733 -12.670 1.00 0.00 H new ATOM 0 HD2 TYR A 28 22.906 10.069 -8.596 1.00 0.00 H new ATOM 0 HE1 TYR A 28 25.499 9.575 -12.794 1.00 0.00 H new ATOM 0 HE2 TYR A 28 25.235 10.909 -8.719 1.00 0.00 H new ATOM 0 HH TYR A 28 27.064 11.167 -9.974 1.00 0.00 H new TER 364 TYR A 28