USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=4 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 H1 : A 4 DBB N : A 3 ILE C :(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 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 H1 : A 19 DBB N : A 18 CYS C :(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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 174:sc= 0.403 USER MOD Single : A 14 ASN : amide:sc= -1.77 K(o=-1.8,f=-0.072) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -162:sc= -0.0439 (180deg=-0.392) USER MOD Single : A 28 TYR OH : rot 90:sc= -2.24! USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 13.267 -7.051 3.167 1.00 0.00 N ATOM 2 CA CYS A 1 14.553 -6.631 2.541 1.00 0.00 C ATOM 3 C CYS A 1 14.307 -6.256 1.082 1.00 0.00 C ATOM 4 O CYS A 1 14.150 -7.128 0.226 1.00 0.00 O ATOM 5 CB CYS A 1 15.561 -7.785 2.634 1.00 0.00 C ATOM 6 SG CYS A 1 16.390 -8.018 1.037 1.00 0.00 S ATOM 0 H1 CYS A 1 13.432 -7.307 4.161 1.00 0.00 H new ATOM 0 H2 CYS A 1 12.586 -6.267 3.120 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.885 -7.873 2.657 1.00 0.00 H new ATOM 0 HA CYS A 1 14.957 -5.764 3.064 1.00 0.00 H new ATOM 0 HB2 CYS A 1 16.299 -7.573 3.408 1.00 0.00 H new ATOM 0 HB3 CYS A 1 15.049 -8.703 2.924 1.00 0.00 H new ATOM 13 N CYS A 2 14.285 -4.958 0.799 1.00 0.00 N ATOM 14 CA CYS A 2 14.070 -4.489 -0.565 1.00 0.00 C ATOM 15 C CYS A 2 15.265 -4.862 -1.436 1.00 0.00 C ATOM 16 O CYS A 2 15.237 -5.862 -2.152 1.00 0.00 O ATOM 17 CB CYS A 2 13.882 -2.971 -0.574 1.00 0.00 C ATOM 18 SG CYS A 2 12.121 -2.584 -0.725 1.00 0.00 S ATOM 0 H CYS A 2 14.412 -4.218 1.489 1.00 0.00 H new ATOM 0 HA CYS A 2 13.172 -4.962 -0.963 1.00 0.00 H new ATOM 0 HB2 CYS A 2 14.283 -2.538 0.342 1.00 0.00 H new ATOM 0 HB3 CYS A 2 14.435 -2.530 -1.403 1.00 0.00 H new ATOM 23 N ILE A 3 16.320 -4.061 -1.350 1.00 0.00 N ATOM 24 CA ILE A 3 17.533 -4.321 -2.115 1.00 0.00 C ATOM 25 C ILE A 3 18.178 -5.618 -1.636 1.00 0.00 C ATOM 26 O ILE A 3 18.636 -6.432 -2.440 1.00 0.00 O ATOM 27 CB ILE A 3 18.516 -3.162 -1.952 1.00 0.00 C ATOM 28 CG1 ILE A 3 17.830 -1.855 -2.355 1.00 0.00 C ATOM 29 CG2 ILE A 3 19.732 -3.394 -2.851 1.00 0.00 C ATOM 30 CD1 ILE A 3 18.748 -0.673 -2.038 1.00 0.00 C ATOM 0 H ILE A 3 16.360 -3.229 -0.761 1.00 0.00 H new ATOM 0 HA ILE A 3 17.273 -4.417 -3.169 1.00 0.00 H new ATOM 0 HB ILE A 3 18.838 -3.101 -0.912 1.00 0.00 H new ATOM 0 HG12 ILE A 3 17.594 -1.870 -3.419 1.00 0.00 H new ATOM 0 HG13 ILE A 3 16.886 -1.748 -1.821 1.00 0.00 H new ATOM 0 HG21 ILE A 3 20.433 -2.568 -2.735 1.00 0.00 H new ATOM 0 HG22 ILE A 3 20.220 -4.327 -2.569 1.00 0.00 H new ATOM 0 HG23 ILE A 3 19.410 -3.453 -3.891 1.00 0.00 H new ATOM 0 HD11 ILE A 3 18.257 0.257 -2.326 1.00 0.00 H new ATOM 0 HD12 ILE A 3 18.962 -0.655 -0.969 1.00 0.00 H new ATOM 0 HD13 ILE A 3 19.681 -0.778 -2.593 1.00 0.00 H new HETATM 42 N DBB A 4 18.215 -5.796 -0.319 1.00 0.00 N HETATM 43 CA DBB A 4 18.807 -6.994 0.267 1.00 0.00 C HETATM 44 C DBB A 4 20.264 -6.737 0.635 1.00 0.00 C HETATM 45 O DBB A 4 21.081 -7.658 0.664 1.00 0.00 O HETATM 46 CB DBB A 4 18.025 -7.408 1.519 1.00 0.00 C HETATM 47 CG DBB A 4 17.876 -6.202 2.450 1.00 0.00 C HETATM 0 HG3 DBB A 4 18.863 -5.843 2.741 1.00 0.00 H new HETATM 0 HG2 DBB A 4 17.339 -5.407 1.933 1.00 0.00 H new HETATM 0 HG1 DBB A 4 17.320 -6.496 3.340 1.00 0.00 H new HETATM 0 HB2 DBB A 4 18.544 -8.217 2.034 1.00 0.00 H new HETATM 0 HA DBB A 4 18.762 -7.799 -0.467 1.00 0.00 H new ATOM 54 N GLY A 5 20.580 -5.478 0.911 1.00 0.00 N ATOM 55 CA GLY A 5 21.941 -5.101 1.275 1.00 0.00 C ATOM 56 C GLY A 5 21.950 -4.293 2.568 1.00 0.00 C ATOM 57 O GLY A 5 21.680 -4.824 3.644 1.00 0.00 O ATOM 0 H GLY A 5 19.916 -4.704 0.890 1.00 0.00 H new ATOM 0 HA2 GLY A 5 22.551 -5.996 1.396 1.00 0.00 H new ATOM 0 HA3 GLY A 5 22.389 -4.516 0.472 1.00 0.00 H new ATOM 61 N GLU A 6 22.264 -3.008 2.455 1.00 0.00 N ATOM 62 CA GLU A 6 22.303 -2.140 3.622 1.00 0.00 C ATOM 63 C GLU A 6 21.205 -1.086 3.544 1.00 0.00 C ATOM 64 O GLU A 6 20.983 -0.335 4.493 1.00 0.00 O ATOM 65 CB GLU A 6 23.667 -1.455 3.716 1.00 0.00 C ATOM 66 CG GLU A 6 23.724 -0.612 4.989 1.00 0.00 C ATOM 67 CD GLU A 6 25.102 0.024 5.132 1.00 0.00 C ATOM 68 OE1 GLU A 6 25.853 -0.014 4.172 1.00 0.00 O ATOM 69 OE2 GLU A 6 25.386 0.544 6.199 1.00 0.00 O1- ATOM 0 H GLU A 6 22.493 -2.548 1.574 1.00 0.00 H new ATOM 0 HA GLU A 6 22.141 -2.750 4.511 1.00 0.00 H new ATOM 0 HB2 GLU A 6 24.461 -2.201 3.725 1.00 0.00 H new ATOM 0 HB3 GLU A 6 23.831 -0.825 2.842 1.00 0.00 H new ATOM 0 HG2 GLU A 6 22.958 0.163 4.956 1.00 0.00 H new ATOM 0 HG3 GLU A 6 23.510 -1.235 5.857 1.00 0.00 H new ATOM 76 N SER A 7 20.524 -1.034 2.407 1.00 0.00 N ATOM 77 CA SER A 7 19.453 -0.064 2.219 1.00 0.00 C ATOM 78 C SER A 7 18.403 -0.206 3.317 1.00 0.00 C ATOM 79 O SER A 7 18.126 -1.309 3.789 1.00 0.00 O ATOM 80 CB SER A 7 18.799 -0.265 0.852 1.00 0.00 C ATOM 81 OG SER A 7 17.405 -0.006 0.957 1.00 0.00 O ATOM 0 H SER A 7 20.691 -1.645 1.608 1.00 0.00 H new ATOM 0 HA SER A 7 19.881 0.937 2.270 1.00 0.00 H new ATOM 0 HB2 SER A 7 19.251 0.402 0.118 1.00 0.00 H new ATOM 0 HB3 SER A 7 18.966 -1.284 0.502 1.00 0.00 H new ATOM 0 HG SER A 7 16.999 -0.032 0.065 1.00 0.00 H new ATOM 87 N PRO A 8 17.823 0.889 3.726 1.00 0.00 N ATOM 88 CA PRO A 8 16.775 0.903 4.792 1.00 0.00 C ATOM 89 C PRO A 8 15.498 0.193 4.351 1.00 0.00 C ATOM 90 O PRO A 8 14.694 -0.230 5.181 1.00 0.00 O ATOM 91 CB PRO A 8 16.511 2.393 5.032 1.00 0.00 C ATOM 92 CG PRO A 8 16.970 3.086 3.792 1.00 0.00 C ATOM 93 CD PRO A 8 18.102 2.237 3.214 1.00 0.00 C ATOM 0 HA PRO A 8 17.101 0.375 5.688 1.00 0.00 H new ATOM 0 HB2 PRO A 8 15.453 2.579 5.216 1.00 0.00 H new ATOM 0 HB3 PRO A 8 17.055 2.752 5.906 1.00 0.00 H new ATOM 0 HG2 PRO A 8 16.153 3.182 3.077 1.00 0.00 H new ATOM 0 HG3 PRO A 8 17.317 4.094 4.017 1.00 0.00 H new ATOM 0 HD2 PRO A 8 18.103 2.259 2.124 1.00 0.00 H new ATOM 0 HD3 PRO A 8 19.078 2.595 3.541 1.00 0.00 H new ATOM 101 N GLY A 9 15.319 0.071 3.041 1.00 0.00 N ATOM 102 CA GLY A 9 14.134 -0.585 2.498 1.00 0.00 C ATOM 103 C GLY A 9 13.856 -0.112 1.076 1.00 0.00 C ATOM 104 O GLY A 9 14.750 0.388 0.393 1.00 0.00 O ATOM 0 H GLY A 9 15.974 0.415 2.339 1.00 0.00 H new ATOM 0 HA2 GLY A 9 14.276 -1.666 2.505 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.273 -0.372 3.131 1.00 0.00 H new HETATM 108 N DAL A 10 12.611 -0.273 0.636 1.00 0.00 N HETATM 109 CA DAL A 10 12.227 0.141 -0.708 1.00 0.00 C HETATM 110 CB DAL A 10 12.306 -1.049 -1.664 1.00 0.00 C HETATM 111 C DAL A 10 13.143 1.256 -1.204 1.00 0.00 C HETATM 112 O DAL A 10 13.632 1.212 -2.332 1.00 0.00 O HETATM 0 HB1 DAL A 10 12.017 -0.731 -2.666 1.00 0.00 H new HETATM 0 HA DAL A 10 11.203 0.512 -0.676 1.00 0.00 H new ATOM 117 N ALA A 11 13.375 2.249 -0.352 1.00 0.00 N ATOM 118 CA ALA A 11 14.236 3.364 -0.714 1.00 0.00 C ATOM 119 C ALA A 11 14.029 3.749 -2.173 1.00 0.00 C ATOM 120 O ALA A 11 14.922 3.587 -3.003 1.00 0.00 O ATOM 121 CB ALA A 11 15.700 2.989 -0.484 1.00 0.00 C ATOM 0 H ALA A 11 12.981 2.303 0.587 1.00 0.00 H new ATOM 0 HA ALA A 11 13.978 4.217 -0.086 1.00 0.00 H new ATOM 0 HB1 ALA A 11 16.338 3.829 -0.758 1.00 0.00 H new ATOM 0 HB2 ALA A 11 15.852 2.745 0.567 1.00 0.00 H new ATOM 0 HB3 ALA A 11 15.955 2.125 -1.098 1.00 0.00 H new ATOM 127 N PRO A 12 12.870 4.255 -2.488 1.00 0.00 N ATOM 128 CA PRO A 12 12.526 4.683 -3.873 1.00 0.00 C ATOM 129 C PRO A 12 13.494 5.739 -4.394 1.00 0.00 C ATOM 130 O PRO A 12 13.723 6.757 -3.742 1.00 0.00 O ATOM 131 CB PRO A 12 11.107 5.252 -3.752 1.00 0.00 C ATOM 132 CG PRO A 12 10.872 5.467 -2.290 1.00 0.00 C ATOM 133 CD PRO A 12 11.764 4.476 -1.554 1.00 0.00 C ATOM 0 HA PRO A 12 12.589 3.857 -4.582 1.00 0.00 H new ATOM 0 HB2 PRO A 12 11.013 6.187 -4.304 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.373 4.562 -4.168 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.114 6.491 -2.005 1.00 0.00 H new ATOM 0 HG3 PRO A 12 9.824 5.305 -2.038 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.115 4.880 -0.604 1.00 0.00 H new ATOM 0 HD3 PRO A 12 11.236 3.549 -1.331 1.00 0.00 H new HETATM 141 N DBB A 13 14.063 5.483 -5.566 1.00 0.00 N HETATM 142 CA DBB A 13 15.015 6.414 -6.154 1.00 0.00 C HETATM 143 C DBB A 13 15.873 7.015 -5.053 1.00 0.00 C HETATM 144 O DBB A 13 16.400 8.119 -5.183 1.00 0.00 O HETATM 145 CB DBB A 13 15.912 5.681 -7.159 1.00 0.00 C HETATM 146 CG DBB A 13 15.077 4.668 -7.947 1.00 0.00 C HETATM 0 HG3 DBB A 13 14.637 3.946 -7.259 1.00 0.00 H new HETATM 0 HG2 DBB A 13 14.283 5.189 -8.482 1.00 0.00 H new HETATM 0 HG1 DBB A 13 15.715 4.147 -8.661 1.00 0.00 H new HETATM 0 HB3 DBB A 13 16.373 6.396 -7.840 1.00 0.00 H new HETATM 0 HA DBB A 13 14.472 7.205 -6.672 1.00 0.00 H new HETATM 0 H1 DBB A 13 13.403 4.984 -6.162 1.00 0.00 H new ATOM 153 N ASN A 14 15.993 6.267 -3.961 1.00 0.00 N ATOM 154 CA ASN A 14 16.775 6.705 -2.819 1.00 0.00 C ATOM 155 C ASN A 14 18.114 5.979 -2.776 1.00 0.00 C ATOM 156 O ASN A 14 19.142 6.573 -2.463 1.00 0.00 O ATOM 157 CB ASN A 14 16.002 6.428 -1.527 1.00 0.00 C ATOM 158 CG ASN A 14 16.885 6.723 -0.319 1.00 0.00 C ATOM 159 OD1 ASN A 14 17.505 7.784 -0.247 1.00 0.00 O ATOM 160 ND2 ASN A 14 16.982 5.842 0.638 1.00 0.00 N ATOM 0 H ASN A 14 15.556 5.353 -3.846 1.00 0.00 H new ATOM 0 HA ASN A 14 16.959 7.775 -2.914 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.104 7.045 -1.491 1.00 0.00 H new ATOM 0 HB3 ASN A 14 15.676 5.388 -1.504 1.00 0.00 H new ATOM 0 HD21 ASN A 14 17.572 6.032 1.448 1.00 0.00 H new ATOM 0 HD22 ASN A 14 16.467 4.963 0.576 1.00 0.00 H new ATOM 167 N ASP A 15 18.090 4.685 -3.082 1.00 0.00 N ATOM 168 CA ASP A 15 19.305 3.886 -3.062 1.00 0.00 C ATOM 169 C ASP A 15 19.311 2.880 -4.209 1.00 0.00 C ATOM 170 O ASP A 15 18.266 2.346 -4.582 1.00 0.00 O ATOM 171 CB ASP A 15 19.411 3.143 -1.725 1.00 0.00 C ATOM 172 CG ASP A 15 19.934 4.085 -0.645 1.00 0.00 C ATOM 173 OD1 ASP A 15 20.003 5.274 -0.904 1.00 0.00 O ATOM 174 OD2 ASP A 15 20.259 3.603 0.427 1.00 0.00 O1- ATOM 0 H ASP A 15 17.248 4.173 -3.345 1.00 0.00 H new ATOM 0 HA ASP A 15 20.159 4.552 -3.181 1.00 0.00 H new ATOM 0 HB2 ASP A 15 18.434 2.753 -1.438 1.00 0.00 H new ATOM 0 HB3 ASP A 15 20.078 2.287 -1.827 1.00 0.00 H new ATOM 179 N TYR A 16 20.496 2.623 -4.756 1.00 0.00 N ATOM 180 CA TYR A 16 20.635 1.673 -5.855 1.00 0.00 C ATOM 181 C TYR A 16 20.426 2.358 -7.199 1.00 0.00 C ATOM 182 O TYR A 16 19.315 2.377 -7.730 1.00 0.00 O ATOM 183 CB TYR A 16 19.622 0.537 -5.698 1.00 0.00 C ATOM 184 CG TYR A 16 19.982 -0.596 -6.630 1.00 0.00 C ATOM 185 CD1 TYR A 16 21.323 -0.841 -6.951 1.00 0.00 C ATOM 186 CD2 TYR A 16 18.974 -1.403 -7.169 1.00 0.00 C ATOM 187 CE1 TYR A 16 21.655 -1.893 -7.811 1.00 0.00 C ATOM 188 CE2 TYR A 16 19.307 -2.456 -8.031 1.00 0.00 C ATOM 189 CZ TYR A 16 20.648 -2.700 -8.352 1.00 0.00 C ATOM 190 OH TYR A 16 20.976 -3.738 -9.200 1.00 0.00 O ATOM 0 H TYR A 16 21.370 3.057 -4.458 1.00 0.00 H new ATOM 0 HA TYR A 16 21.646 1.268 -5.825 1.00 0.00 H new ATOM 0 HB2 TYR A 16 19.613 0.184 -4.667 1.00 0.00 H new ATOM 0 HB3 TYR A 16 18.618 0.898 -5.920 1.00 0.00 H new ATOM 0 HD1 TYR A 16 22.101 -0.218 -6.535 1.00 0.00 H new ATOM 0 HD2 TYR A 16 17.940 -1.214 -6.921 1.00 0.00 H new ATOM 0 HE1 TYR A 16 22.689 -2.083 -8.058 1.00 0.00 H new ATOM 0 HE2 TYR A 16 18.530 -3.079 -8.448 1.00 0.00 H new ATOM 0 HH TYR A 16 20.159 -4.199 -9.485 1.00 0.00 H new ATOM 200 N LYS A 17 21.500 2.914 -7.748 1.00 0.00 N ATOM 201 CA LYS A 17 21.426 3.594 -9.035 1.00 0.00 C ATOM 202 C LYS A 17 20.606 4.874 -8.922 1.00 0.00 C ATOM 203 O LYS A 17 20.561 5.679 -9.855 1.00 0.00 O ATOM 204 CB LYS A 17 20.792 2.667 -10.073 1.00 0.00 C ATOM 205 CG LYS A 17 21.702 1.460 -10.299 1.00 0.00 C ATOM 206 CD LYS A 17 21.077 0.535 -11.345 1.00 0.00 C ATOM 207 CE LYS A 17 21.995 -0.667 -11.577 1.00 0.00 C ATOM 208 NZ LYS A 17 21.382 -1.569 -12.595 1.00 0.00 N1+ ATOM 0 H LYS A 17 22.428 2.907 -7.324 1.00 0.00 H new ATOM 0 HA LYS A 17 22.437 3.855 -9.347 1.00 0.00 H new ATOM 0 HB2 LYS A 17 19.811 2.338 -9.731 1.00 0.00 H new ATOM 0 HB3 LYS A 17 20.640 3.202 -11.010 1.00 0.00 H new ATOM 0 HG2 LYS A 17 22.686 1.791 -10.633 1.00 0.00 H new ATOM 0 HG3 LYS A 17 21.848 0.921 -9.363 1.00 0.00 H new ATOM 0 HD2 LYS A 17 20.097 0.198 -11.008 1.00 0.00 H new ATOM 0 HD3 LYS A 17 20.925 1.075 -12.279 1.00 0.00 H new ATOM 0 HE2 LYS A 17 22.975 -0.330 -11.916 1.00 0.00 H new ATOM 0 HE3 LYS A 17 22.149 -1.207 -10.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 22.005 -2.387 -12.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 20.457 -1.899 -12.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 21.257 -1.050 -13.488 1.00 0.00 H new ATOM 222 N CYS A 18 19.961 5.063 -7.774 1.00 0.00 N ATOM 223 CA CYS A 18 19.152 6.251 -7.553 1.00 0.00 C ATOM 224 C CYS A 18 20.029 7.500 -7.562 1.00 0.00 C ATOM 225 O CYS A 18 19.607 8.563 -8.016 1.00 0.00 O ATOM 226 CB CYS A 18 18.424 6.147 -6.212 1.00 0.00 C ATOM 227 SG CYS A 18 17.221 4.793 -6.276 1.00 0.00 S ATOM 0 H CYS A 18 19.984 4.412 -6.989 1.00 0.00 H new ATOM 0 HA CYS A 18 18.420 6.325 -8.357 1.00 0.00 H new ATOM 0 HB2 CYS A 18 19.141 5.972 -5.410 1.00 0.00 H new ATOM 0 HB3 CYS A 18 17.918 7.086 -5.988 1.00 0.00 H new HETATM 232 N DBB A 19 21.245 7.363 -7.045 1.00 0.00 N HETATM 233 CA DBB A 19 22.171 8.485 -6.984 1.00 0.00 C HETATM 234 C DBB A 19 22.490 8.805 -5.530 1.00 0.00 C HETATM 235 O DBB A 19 23.532 9.381 -5.219 1.00 0.00 O HETATM 236 CB DBB A 19 23.457 8.153 -7.745 1.00 0.00 C HETATM 237 CG DBB A 19 23.792 9.291 -8.713 1.00 0.00 C HETATM 0 HG3 DBB A 19 22.975 9.417 -9.423 1.00 0.00 H new HETATM 0 HG2 DBB A 19 23.932 10.216 -8.153 1.00 0.00 H new HETATM 0 HG1 DBB A 19 24.708 9.051 -9.253 1.00 0.00 H new HETATM 0 HB3 DBB A 19 24.278 8.006 -7.044 1.00 0.00 H new HETATM 0 HA DBB A 19 21.708 9.355 -7.450 1.00 0.00 H new ATOM 244 N LYS A 20 21.575 8.426 -4.643 1.00 0.00 N ATOM 245 CA LYS A 20 21.755 8.673 -3.220 1.00 0.00 C ATOM 246 C LYS A 20 22.115 7.380 -2.494 1.00 0.00 C ATOM 247 O LYS A 20 22.381 7.384 -1.292 1.00 0.00 O ATOM 248 CB LYS A 20 20.472 9.256 -2.626 1.00 0.00 C ATOM 249 CG LYS A 20 20.722 9.674 -1.176 1.00 0.00 C ATOM 250 CD LYS A 20 21.704 10.845 -1.148 1.00 0.00 C ATOM 251 CE LYS A 20 22.048 11.190 0.303 1.00 0.00 C ATOM 252 NZ LYS A 20 20.812 11.627 1.012 1.00 0.00 N1+ ATOM 0 H LYS A 20 20.706 7.949 -4.885 1.00 0.00 H new ATOM 0 HA LYS A 20 22.570 9.386 -3.093 1.00 0.00 H new ATOM 0 HB2 LYS A 20 20.146 10.115 -3.212 1.00 0.00 H new ATOM 0 HB3 LYS A 20 19.671 8.518 -2.669 1.00 0.00 H new ATOM 0 HG2 LYS A 20 19.783 9.961 -0.701 1.00 0.00 H new ATOM 0 HG3 LYS A 20 21.123 8.835 -0.608 1.00 0.00 H new ATOM 0 HD2 LYS A 20 22.610 10.586 -1.696 1.00 0.00 H new ATOM 0 HD3 LYS A 20 21.267 11.711 -1.645 1.00 0.00 H new ATOM 0 HE2 LYS A 20 22.480 10.323 0.802 1.00 0.00 H new ATOM 0 HE3 LYS A 20 22.797 11.981 0.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 21.072 12.142 1.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 20.258 12.250 0.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 20.243 10.794 1.263 1.00 0.00 H new ATOM 266 N GLY A 21 22.121 6.274 -3.231 1.00 0.00 N ATOM 267 CA GLY A 21 22.445 4.979 -2.642 1.00 0.00 C ATOM 268 C GLY A 21 23.844 4.987 -2.040 1.00 0.00 C ATOM 269 O GLY A 21 24.786 5.503 -2.638 1.00 0.00 O ATOM 0 H GLY A 21 21.907 6.247 -4.228 1.00 0.00 H new ATOM 0 HA2 GLY A 21 21.715 4.734 -1.871 1.00 0.00 H new ATOM 0 HA3 GLY A 21 22.378 4.202 -3.404 1.00 0.00 H new ATOM 273 N ARG A 22 23.973 4.409 -0.850 1.00 0.00 N ATOM 274 CA ARG A 22 25.264 4.354 -0.176 1.00 0.00 C ATOM 275 C ARG A 22 25.527 2.955 0.373 1.00 0.00 C ATOM 276 O ARG A 22 24.715 2.409 1.118 1.00 0.00 O ATOM 277 CB ARG A 22 25.294 5.366 0.968 1.00 0.00 C ATOM 278 CG ARG A 22 26.681 5.362 1.613 1.00 0.00 C ATOM 279 CD ARG A 22 26.705 6.357 2.773 1.00 0.00 C ATOM 280 NE ARG A 22 28.059 6.479 3.299 1.00 0.00 N ATOM 281 CZ ARG A 22 28.517 5.633 4.218 1.00 0.00 C ATOM 282 NH1 ARG A 22 27.752 4.672 4.658 1.00 0.00 N1+ ATOM 283 NH2 ARG A 22 29.731 5.765 4.677 1.00 0.00 N ATOM 0 H ARG A 22 23.206 3.976 -0.336 1.00 0.00 H new ATOM 0 HA ARG A 22 26.042 4.597 -0.900 1.00 0.00 H new ATOM 0 HB2 ARG A 22 25.058 6.362 0.593 1.00 0.00 H new ATOM 0 HB3 ARG A 22 24.535 5.116 1.709 1.00 0.00 H new ATOM 0 HG2 ARG A 22 26.924 4.362 1.972 1.00 0.00 H new ATOM 0 HG3 ARG A 22 27.438 5.628 0.875 1.00 0.00 H new ATOM 0 HD2 ARG A 22 26.348 7.330 2.435 1.00 0.00 H new ATOM 0 HD3 ARG A 22 26.029 6.026 3.561 1.00 0.00 H new ATOM 0 HE ARG A 22 28.665 7.225 2.957 1.00 0.00 H new ATOM 0 HH11 ARG A 22 26.803 4.570 4.297 1.00 0.00 H new ATOM 0 HH12 ARG A 22 28.103 4.023 5.363 1.00 0.00 H new ATOM 0 HH21 ARG A 22 30.328 6.516 4.331 1.00 0.00 H new ATOM 0 HH22 ARG A 22 30.083 5.117 5.382 1.00 0.00 H new ATOM 297 N GLY A 23 26.669 2.385 0.001 1.00 0.00 N ATOM 298 CA GLY A 23 27.028 1.050 0.464 1.00 0.00 C ATOM 299 C GLY A 23 27.030 0.053 -0.690 1.00 0.00 C ATOM 300 O GLY A 23 28.085 -0.410 -1.124 1.00 0.00 O ATOM 0 H GLY A 23 27.356 2.822 -0.614 1.00 0.00 H new ATOM 0 HA2 GLY A 23 28.014 1.075 0.929 1.00 0.00 H new ATOM 0 HA3 GLY A 23 26.323 0.725 1.229 1.00 0.00 H new ATOM 304 N PRO A 24 25.869 -0.278 -1.188 1.00 0.00 N ATOM 305 CA PRO A 24 25.717 -1.238 -2.317 1.00 0.00 C ATOM 306 C PRO A 24 26.154 -0.635 -3.648 1.00 0.00 C ATOM 307 O PRO A 24 26.235 0.585 -3.792 1.00 0.00 O ATOM 308 CB PRO A 24 24.223 -1.563 -2.319 1.00 0.00 C ATOM 309 CG PRO A 24 23.558 -0.381 -1.696 1.00 0.00 C ATOM 310 CD PRO A 24 24.571 0.236 -0.729 1.00 0.00 C ATOM 0 HA PRO A 24 26.345 -2.120 -2.193 1.00 0.00 H new ATOM 0 HB2 PRO A 24 23.859 -1.729 -3.333 1.00 0.00 H new ATOM 0 HB3 PRO A 24 24.018 -2.472 -1.754 1.00 0.00 H new ATOM 0 HG2 PRO A 24 23.260 0.341 -2.457 1.00 0.00 H new ATOM 0 HG3 PRO A 24 22.652 -0.680 -1.168 1.00 0.00 H new ATOM 0 HD2 PRO A 24 24.540 1.325 -0.762 1.00 0.00 H new ATOM 0 HD3 PRO A 24 24.368 -0.058 0.301 1.00 0.00 H new ATOM 318 N GLY A 25 26.436 -1.499 -4.618 1.00 0.00 N ATOM 319 CA GLY A 25 26.868 -1.042 -5.934 1.00 0.00 C ATOM 320 C GLY A 25 25.835 -0.105 -6.550 1.00 0.00 C ATOM 321 O GLY A 25 24.630 -0.327 -6.426 1.00 0.00 O ATOM 0 H GLY A 25 26.374 -2.512 -4.519 1.00 0.00 H new ATOM 0 HA2 GLY A 25 27.826 -0.529 -5.849 1.00 0.00 H new ATOM 0 HA3 GLY A 25 27.023 -1.900 -6.589 1.00 0.00 H new ATOM 325 N GLY A 26 26.313 0.942 -7.216 1.00 0.00 N ATOM 326 CA GLY A 26 25.422 1.907 -7.848 1.00 0.00 C ATOM 327 C GLY A 26 26.050 3.295 -7.875 1.00 0.00 C ATOM 328 O GLY A 26 27.227 3.460 -7.549 1.00 0.00 O ATOM 0 H GLY A 26 27.306 1.142 -7.331 1.00 0.00 H new ATOM 0 HA2 GLY A 26 25.196 1.587 -8.865 1.00 0.00 H new ATOM 0 HA3 GLY A 26 24.476 1.942 -7.307 1.00 0.00 H new ATOM 332 N CYS A 27 25.261 4.292 -8.261 1.00 0.00 N ATOM 333 CA CYS A 27 25.754 5.663 -8.324 1.00 0.00 C ATOM 334 C CYS A 27 25.697 6.315 -6.948 1.00 0.00 C ATOM 335 O CYS A 27 24.703 6.196 -6.233 1.00 0.00 O ATOM 336 CB CYS A 27 24.917 6.476 -9.313 1.00 0.00 C ATOM 337 SG CYS A 27 23.223 6.626 -8.689 1.00 0.00 S ATOM 0 H CYS A 27 24.285 4.178 -8.533 1.00 0.00 H new ATOM 0 HA CYS A 27 26.790 5.641 -8.661 1.00 0.00 H new ATOM 0 HB2 CYS A 27 25.355 7.465 -9.449 1.00 0.00 H new ATOM 0 HB3 CYS A 27 24.915 5.991 -10.289 1.00 0.00 H new ATOM 342 N TYR A 28 26.771 7.007 -6.587 1.00 0.00 N ATOM 343 CA TYR A 28 26.837 7.682 -5.295 1.00 0.00 C ATOM 344 C TYR A 28 28.276 8.060 -4.958 1.00 0.00 C ATOM 345 O TYR A 28 29.167 7.611 -5.661 1.00 0.00 O ATOM 346 CB TYR A 28 26.275 6.774 -4.201 1.00 0.00 C ATOM 347 CG TYR A 28 26.732 5.355 -4.431 1.00 0.00 C ATOM 348 CD1 TYR A 28 28.061 4.998 -4.174 1.00 0.00 C ATOM 349 CD2 TYR A 28 25.826 4.391 -4.895 1.00 0.00 C ATOM 350 CE1 TYR A 28 28.486 3.681 -4.383 1.00 0.00 C ATOM 351 CE2 TYR A 28 26.252 3.075 -5.104 1.00 0.00 C ATOM 352 CZ TYR A 28 27.582 2.718 -4.847 1.00 0.00 C ATOM 353 OH TYR A 28 28.001 1.420 -5.050 1.00 0.00 O ATOM 354 OXT TYR A 28 28.466 8.794 -4.001 1.00 0.00 O ATOM 0 H TYR A 28 27.604 7.116 -7.166 1.00 0.00 H new ATOM 0 HA TYR A 28 26.240 8.592 -5.353 1.00 0.00 H new ATOM 0 HB2 TYR A 28 26.608 7.119 -3.222 1.00 0.00 H new ATOM 0 HB3 TYR A 28 25.186 6.820 -4.201 1.00 0.00 H new ATOM 0 HD1 TYR A 28 28.759 5.739 -3.814 1.00 0.00 H new ATOM 0 HD2 TYR A 28 24.800 4.664 -5.091 1.00 0.00 H new ATOM 0 HE1 TYR A 28 29.512 3.407 -4.186 1.00 0.00 H new ATOM 0 HE2 TYR A 28 25.554 2.333 -5.464 1.00 0.00 H new ATOM 0 HH TYR A 28 27.877 0.903 -4.227 1.00 0.00 H new TER 364 TYR A 28