USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, 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 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 H2 : 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 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+ 151:sc= 0.0025 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -8.71! C(o=-8.7!,f=-15!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 13.515 -7.358 1.449 1.00 0.00 N ATOM 2 CA CYS A 1 14.626 -6.366 1.422 1.00 0.00 C ATOM 3 C CYS A 1 14.859 -5.907 -0.013 1.00 0.00 C ATOM 4 O CYS A 1 14.935 -6.724 -0.931 1.00 0.00 O ATOM 5 CB CYS A 1 15.898 -7.010 1.976 1.00 0.00 C ATOM 6 SG CYS A 1 17.094 -5.716 2.384 1.00 0.00 S ATOM 0 H1 CYS A 1 13.655 -8.014 2.243 1.00 0.00 H new ATOM 0 H2 CYS A 1 12.609 -6.861 1.566 1.00 0.00 H new ATOM 0 H3 CYS A 1 13.505 -7.892 0.557 1.00 0.00 H new ATOM 0 HA CYS A 1 14.364 -5.505 2.037 1.00 0.00 H new ATOM 0 HB2 CYS A 1 15.665 -7.598 2.863 1.00 0.00 H new ATOM 0 HB3 CYS A 1 16.322 -7.695 1.242 1.00 0.00 H new ATOM 13 N CYS A 2 14.978 -4.597 -0.200 1.00 0.00 N ATOM 14 CA CYS A 2 15.207 -4.043 -1.529 1.00 0.00 C ATOM 15 C CYS A 2 16.696 -3.795 -1.746 1.00 0.00 C ATOM 16 O CYS A 2 17.218 -4.002 -2.843 1.00 0.00 O ATOM 17 CB CYS A 2 14.441 -2.729 -1.700 1.00 0.00 C ATOM 18 SG CYS A 2 13.580 -2.320 -0.158 1.00 0.00 S ATOM 0 H CYS A 2 14.920 -3.904 0.546 1.00 0.00 H new ATOM 0 HA CYS A 2 14.850 -4.762 -2.266 1.00 0.00 H new ATOM 0 HB2 CYS A 2 15.130 -1.927 -1.967 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.724 -2.818 -2.516 1.00 0.00 H new ATOM 23 N ILE A 3 17.371 -3.352 -0.693 1.00 0.00 N ATOM 24 CA ILE A 3 18.800 -3.077 -0.772 1.00 0.00 C ATOM 25 C ILE A 3 19.582 -4.193 -0.095 1.00 0.00 C ATOM 26 O ILE A 3 20.812 -4.177 -0.068 1.00 0.00 O ATOM 27 CB ILE A 3 19.110 -1.749 -0.086 1.00 0.00 C ATOM 28 CG1 ILE A 3 18.157 -0.683 -0.620 1.00 0.00 C ATOM 29 CG2 ILE A 3 20.553 -1.337 -0.391 1.00 0.00 C ATOM 30 CD1 ILE A 3 18.326 0.606 0.184 1.00 0.00 C ATOM 0 H ILE A 3 16.955 -3.176 0.221 1.00 0.00 H new ATOM 0 HA ILE A 3 19.091 -3.019 -1.821 1.00 0.00 H new ATOM 0 HB ILE A 3 18.986 -1.854 0.992 1.00 0.00 H new ATOM 0 HG12 ILE A 3 18.360 -0.495 -1.674 1.00 0.00 H new ATOM 0 HG13 ILE A 3 17.127 -1.034 -0.551 1.00 0.00 H new ATOM 0 HG21 ILE A 3 20.772 -0.389 0.100 1.00 0.00 H new ATOM 0 HG22 ILE A 3 21.236 -2.103 -0.022 1.00 0.00 H new ATOM 0 HG23 ILE A 3 20.680 -1.226 -1.468 1.00 0.00 H new ATOM 0 HD11 ILE A 3 17.645 1.366 -0.199 1.00 0.00 H new ATOM 0 HD12 ILE A 3 18.101 0.413 1.233 1.00 0.00 H new ATOM 0 HD13 ILE A 3 19.353 0.960 0.092 1.00 0.00 H new HETATM 42 N DBB A 4 18.852 -5.159 0.450 1.00 0.00 N HETATM 43 CA DBB A 4 19.474 -6.283 1.132 1.00 0.00 C HETATM 44 C DBB A 4 20.857 -5.887 1.643 1.00 0.00 C HETATM 45 O DBB A 4 21.846 -6.575 1.392 1.00 0.00 O HETATM 46 CB DBB A 4 18.580 -6.747 2.296 1.00 0.00 C HETATM 47 CG DBB A 4 19.288 -6.565 3.643 1.00 0.00 C HETATM 0 HG3 DBB A 4 20.206 -7.152 3.654 1.00 0.00 H new HETATM 0 HG2 DBB A 4 19.529 -5.512 3.788 1.00 0.00 H new HETATM 0 HG1 DBB A 4 18.633 -6.901 4.447 1.00 0.00 H new HETATM 0 HB2 DBB A 4 18.315 -7.796 2.160 1.00 0.00 H new HETATM 0 HA DBB A 4 19.590 -7.108 0.429 1.00 0.00 H new HETATM 0 H1 DBB A 4 17.920 -5.259 0.048 1.00 0.00 H new ATOM 54 N GLY A 5 20.912 -4.769 2.358 1.00 0.00 N ATOM 55 CA GLY A 5 22.175 -4.281 2.899 1.00 0.00 C ATOM 56 C GLY A 5 22.051 -3.966 4.385 1.00 0.00 C ATOM 57 O GLY A 5 22.160 -4.857 5.230 1.00 0.00 O ATOM 0 H GLY A 5 20.103 -4.187 2.575 1.00 0.00 H new ATOM 0 HA2 GLY A 5 22.953 -5.029 2.747 1.00 0.00 H new ATOM 0 HA3 GLY A 5 22.484 -3.386 2.359 1.00 0.00 H new ATOM 61 N GLU A 6 21.826 -2.694 4.702 1.00 0.00 N ATOM 62 CA GLU A 6 21.694 -2.274 6.094 1.00 0.00 C ATOM 63 C GLU A 6 20.440 -1.427 6.283 1.00 0.00 C ATOM 64 O GLU A 6 20.091 -1.058 7.404 1.00 0.00 O ATOM 65 CB GLU A 6 22.925 -1.469 6.515 1.00 0.00 C ATOM 66 CG GLU A 6 24.147 -2.386 6.558 1.00 0.00 C ATOM 67 CD GLU A 6 25.395 -1.575 6.895 1.00 0.00 C ATOM 68 OE1 GLU A 6 25.265 -0.378 7.089 1.00 0.00 O ATOM 69 OE2 GLU A 6 26.462 -2.164 6.956 1.00 0.00 O1- ATOM 0 H GLU A 6 21.732 -1.941 4.020 1.00 0.00 H new ATOM 0 HA GLU A 6 21.612 -3.165 6.716 1.00 0.00 H new ATOM 0 HB2 GLU A 6 23.095 -0.652 5.814 1.00 0.00 H new ATOM 0 HB3 GLU A 6 22.761 -1.019 7.494 1.00 0.00 H new ATOM 0 HG2 GLU A 6 23.999 -3.168 7.303 1.00 0.00 H new ATOM 0 HG3 GLU A 6 24.274 -2.882 5.596 1.00 0.00 H new ATOM 76 N SER A 7 19.767 -1.125 5.179 1.00 0.00 N ATOM 77 CA SER A 7 18.551 -0.322 5.234 1.00 0.00 C ATOM 78 C SER A 7 17.890 -0.267 3.862 1.00 0.00 C ATOM 79 O SER A 7 18.047 0.704 3.122 1.00 0.00 O ATOM 80 CB SER A 7 18.882 1.097 5.699 1.00 0.00 C ATOM 81 OG SER A 7 18.033 1.445 6.783 1.00 0.00 O ATOM 0 H SER A 7 20.040 -1.421 4.242 1.00 0.00 H new ATOM 0 HA SER A 7 17.863 -0.783 5.942 1.00 0.00 H new ATOM 0 HB2 SER A 7 19.926 1.157 6.006 1.00 0.00 H new ATOM 0 HB3 SER A 7 18.750 1.801 4.878 1.00 0.00 H new ATOM 0 HG SER A 7 18.243 2.353 7.085 1.00 0.00 H new ATOM 87 N PRO A 8 17.162 -1.293 3.515 1.00 0.00 N ATOM 88 CA PRO A 8 16.460 -1.379 2.202 1.00 0.00 C ATOM 89 C PRO A 8 15.520 -0.199 1.972 1.00 0.00 C ATOM 90 O PRO A 8 15.460 0.350 0.870 1.00 0.00 O ATOM 91 CB PRO A 8 15.676 -2.698 2.281 1.00 0.00 C ATOM 92 CG PRO A 8 15.667 -3.084 3.724 1.00 0.00 C ATOM 93 CD PRO A 8 16.924 -2.481 4.339 1.00 0.00 C ATOM 0 HA PRO A 8 17.160 -1.350 1.367 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.661 -2.572 1.904 1.00 0.00 H new ATOM 0 HB3 PRO A 8 16.148 -3.470 1.673 1.00 0.00 H new ATOM 0 HG2 PRO A 8 14.773 -2.708 4.221 1.00 0.00 H new ATOM 0 HG3 PRO A 8 15.662 -4.168 3.836 1.00 0.00 H new ATOM 0 HD2 PRO A 8 16.775 -2.221 5.387 1.00 0.00 H new ATOM 0 HD3 PRO A 8 17.764 -3.174 4.299 1.00 0.00 H new ATOM 101 N GLY A 9 14.799 0.192 3.019 1.00 0.00 N ATOM 102 CA GLY A 9 13.871 1.316 2.925 1.00 0.00 C ATOM 103 C GLY A 9 13.215 1.381 1.548 1.00 0.00 C ATOM 104 O GLY A 9 12.785 2.446 1.108 1.00 0.00 O ATOM 0 H GLY A 9 14.838 -0.250 3.938 1.00 0.00 H new ATOM 0 HA2 GLY A 9 13.102 1.221 3.692 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.403 2.247 3.121 1.00 0.00 H new HETATM 108 N DAL A 10 13.148 0.240 0.867 1.00 0.00 N HETATM 109 CA DAL A 10 12.550 0.193 -0.462 1.00 0.00 C HETATM 110 CB DAL A 10 12.309 -1.257 -0.884 1.00 0.00 C HETATM 111 C DAL A 10 13.465 0.869 -1.477 1.00 0.00 C HETATM 112 O DAL A 10 13.675 0.355 -2.575 1.00 0.00 O HETATM 0 HB2 DAL A 10 11.635 -1.735 -0.174 1.00 0.00 H new HETATM 0 HB1 DAL A 10 11.862 -1.277 -1.878 1.00 0.00 H new HETATM 0 HA DAL A 10 11.597 0.721 -0.428 1.00 0.00 H new HETATM 0 H DAL A 10 13.343 -0.626 1.370 1.00 0.00 H new ATOM 117 N ALA A 11 14.013 2.021 -1.101 1.00 0.00 N ATOM 118 CA ALA A 11 14.908 2.755 -1.984 1.00 0.00 C ATOM 119 C ALA A 11 14.420 2.687 -3.426 1.00 0.00 C ATOM 120 O ALA A 11 15.100 2.147 -4.300 1.00 0.00 O ATOM 121 CB ALA A 11 16.321 2.176 -1.892 1.00 0.00 C ATOM 0 H ALA A 11 13.853 2.463 -0.196 1.00 0.00 H new ATOM 0 HA ALA A 11 14.921 3.799 -1.669 1.00 0.00 H new ATOM 0 HB1 ALA A 11 16.985 2.730 -2.555 1.00 0.00 H new ATOM 0 HB2 ALA A 11 16.682 2.258 -0.867 1.00 0.00 H new ATOM 0 HB3 ALA A 11 16.304 1.127 -2.188 1.00 0.00 H new ATOM 127 N PRO A 12 13.260 3.225 -3.685 1.00 0.00 N ATOM 128 CA PRO A 12 12.659 3.236 -5.050 1.00 0.00 C ATOM 129 C PRO A 12 13.461 4.106 -6.014 1.00 0.00 C ATOM 130 O PRO A 12 13.351 3.970 -7.232 1.00 0.00 O ATOM 131 CB PRO A 12 11.253 3.805 -4.834 1.00 0.00 C ATOM 132 CG PRO A 12 11.317 4.559 -3.546 1.00 0.00 C ATOM 133 CD PRO A 12 12.395 3.886 -2.698 1.00 0.00 C ATOM 0 HA PRO A 12 12.648 2.244 -5.501 1.00 0.00 H new ATOM 0 HB2 PRO A 12 10.964 4.459 -5.657 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.511 3.008 -4.785 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.561 5.607 -3.722 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.354 4.537 -3.036 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.949 4.614 -2.105 1.00 0.00 H new ATOM 0 HD3 PRO A 12 11.964 3.168 -2.000 1.00 0.00 H new HETATM 141 N DBB A 13 14.268 4.999 -5.451 1.00 0.00 N HETATM 142 CA DBB A 13 15.092 5.894 -6.252 1.00 0.00 C HETATM 143 C DBB A 13 16.114 6.590 -5.362 1.00 0.00 C HETATM 144 O DBB A 13 16.622 7.660 -5.697 1.00 0.00 O HETATM 145 CB DBB A 13 15.805 5.105 -7.353 1.00 0.00 C HETATM 146 CG DBB A 13 16.455 3.865 -6.736 1.00 0.00 C HETATM 0 HG3 DBB A 13 17.176 4.171 -5.978 1.00 0.00 H new HETATM 0 HG2 DBB A 13 15.687 3.242 -6.276 1.00 0.00 H new HETATM 0 HG1 DBB A 13 16.965 3.297 -7.514 1.00 0.00 H new HETATM 0 HB3 DBB A 13 15.095 4.812 -8.127 1.00 0.00 H new HETATM 0 HA DBB A 13 14.454 6.646 -6.716 1.00 0.00 H new HETATM 0 H DBB A 13 14.429 4.919 -4.447 1.00 0.00 H new ATOM 153 N ASN A 14 16.395 5.976 -4.217 1.00 0.00 N ATOM 154 CA ASN A 14 17.345 6.539 -3.264 1.00 0.00 C ATOM 155 C ASN A 14 18.506 5.578 -3.017 1.00 0.00 C ATOM 156 O ASN A 14 19.224 5.706 -2.025 1.00 0.00 O ATOM 157 CB ASN A 14 16.633 6.830 -1.942 1.00 0.00 C ATOM 158 CG ASN A 14 17.534 7.655 -1.032 1.00 0.00 C ATOM 159 OD1 ASN A 14 18.369 8.423 -1.511 1.00 0.00 O ATOM 160 ND2 ASN A 14 17.416 7.543 0.264 1.00 0.00 N ATOM 0 H ASN A 14 15.980 5.091 -3.927 1.00 0.00 H new ATOM 0 HA ASN A 14 17.745 7.463 -3.682 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.704 7.368 -2.131 1.00 0.00 H new ATOM 0 HB3 ASN A 14 16.365 5.895 -1.451 1.00 0.00 H new ATOM 0 HD21 ASN A 14 18.016 8.092 0.880 1.00 0.00 H new ATOM 0 HD22 ASN A 14 16.724 6.907 0.660 1.00 0.00 H new ATOM 167 N ASP A 15 18.685 4.615 -3.915 1.00 0.00 N ATOM 168 CA ASP A 15 19.763 3.640 -3.767 1.00 0.00 C ATOM 169 C ASP A 15 20.393 3.306 -5.118 1.00 0.00 C ATOM 170 O ASP A 15 21.122 4.116 -5.690 1.00 0.00 O ATOM 171 CB ASP A 15 19.225 2.362 -3.122 1.00 0.00 C ATOM 172 CG ASP A 15 20.352 1.348 -2.966 1.00 0.00 C ATOM 173 OD1 ASP A 15 21.435 1.615 -3.463 1.00 0.00 O ATOM 174 OD2 ASP A 15 20.118 0.319 -2.356 1.00 0.00 O1- ATOM 0 H ASP A 15 18.105 4.488 -4.745 1.00 0.00 H new ATOM 0 HA ASP A 15 20.530 4.078 -3.128 1.00 0.00 H new ATOM 0 HB2 ASP A 15 18.791 2.590 -2.148 1.00 0.00 H new ATOM 0 HB3 ASP A 15 18.428 1.942 -3.735 1.00 0.00 H new ATOM 179 N TYR A 16 20.114 2.106 -5.617 1.00 0.00 N ATOM 180 CA TYR A 16 20.664 1.668 -6.896 1.00 0.00 C ATOM 181 C TYR A 16 20.351 2.679 -7.994 1.00 0.00 C ATOM 182 O TYR A 16 19.287 3.296 -8.001 1.00 0.00 O ATOM 183 CB TYR A 16 20.081 0.307 -7.275 1.00 0.00 C ATOM 184 CG TYR A 16 18.629 0.469 -7.651 1.00 0.00 C ATOM 185 CD1 TYR A 16 18.270 0.647 -8.992 1.00 0.00 C ATOM 186 CD2 TYR A 16 17.642 0.445 -6.659 1.00 0.00 C ATOM 187 CE1 TYR A 16 16.923 0.799 -9.342 1.00 0.00 C ATOM 188 CE2 TYR A 16 16.294 0.597 -7.009 1.00 0.00 C ATOM 189 CZ TYR A 16 15.936 0.774 -8.351 1.00 0.00 C ATOM 190 OH TYR A 16 14.608 0.922 -8.696 1.00 0.00 O ATOM 0 H TYR A 16 19.513 1.422 -5.158 1.00 0.00 H new ATOM 0 HA TYR A 16 21.746 1.587 -6.793 1.00 0.00 H new ATOM 0 HB2 TYR A 16 20.638 -0.120 -8.109 1.00 0.00 H new ATOM 0 HB3 TYR A 16 20.176 -0.387 -6.440 1.00 0.00 H new ATOM 0 HD1 TYR A 16 19.032 0.667 -9.757 1.00 0.00 H new ATOM 0 HD2 TYR A 16 17.919 0.309 -5.624 1.00 0.00 H new ATOM 0 HE1 TYR A 16 16.646 0.936 -10.377 1.00 0.00 H new ATOM 0 HE2 TYR A 16 15.532 0.578 -6.244 1.00 0.00 H new ATOM 0 HH TYR A 16 14.054 0.880 -7.889 1.00 0.00 H new ATOM 200 N LYS A 17 21.292 2.837 -8.919 1.00 0.00 N ATOM 201 CA LYS A 17 21.123 3.773 -10.023 1.00 0.00 C ATOM 202 C LYS A 17 20.300 4.978 -9.583 1.00 0.00 C ATOM 203 O LYS A 17 19.578 5.576 -10.380 1.00 0.00 O ATOM 204 CB LYS A 17 20.435 3.076 -11.198 1.00 0.00 C ATOM 205 CG LYS A 17 21.373 2.018 -11.775 1.00 0.00 C ATOM 206 CD LYS A 17 20.689 1.300 -12.938 1.00 0.00 C ATOM 207 CE LYS A 17 21.636 0.243 -13.509 1.00 0.00 C ATOM 208 NZ LYS A 17 20.970 -0.465 -14.637 1.00 0.00 N1+ ATOM 0 H LYS A 17 22.177 2.330 -8.926 1.00 0.00 H new ATOM 0 HA LYS A 17 22.108 4.119 -10.336 1.00 0.00 H new ATOM 0 HB2 LYS A 17 19.505 2.613 -10.868 1.00 0.00 H new ATOM 0 HB3 LYS A 17 20.173 3.804 -11.966 1.00 0.00 H new ATOM 0 HG2 LYS A 17 22.297 2.485 -12.116 1.00 0.00 H new ATOM 0 HG3 LYS A 17 21.646 1.300 -11.002 1.00 0.00 H new ATOM 0 HD2 LYS A 17 19.765 0.831 -12.598 1.00 0.00 H new ATOM 0 HD3 LYS A 17 20.416 2.017 -13.713 1.00 0.00 H new ATOM 0 HE2 LYS A 17 22.557 0.713 -13.854 1.00 0.00 H new ATOM 0 HE3 LYS A 17 21.914 -0.469 -12.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 21.614 -1.183 -15.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 20.103 -0.926 -14.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 20.727 0.219 -15.381 1.00 0.00 H new ATOM 222 N CYS A 18 20.416 5.327 -8.305 1.00 0.00 N ATOM 223 CA CYS A 18 19.679 6.461 -7.761 1.00 0.00 C ATOM 224 C CYS A 18 20.539 7.235 -6.767 1.00 0.00 C ATOM 225 O CYS A 18 20.362 8.440 -6.583 1.00 0.00 O ATOM 226 CB CYS A 18 18.406 5.967 -7.070 1.00 0.00 C ATOM 227 SG CYS A 18 16.995 6.195 -8.187 1.00 0.00 S ATOM 0 H CYS A 18 21.010 4.844 -7.631 1.00 0.00 H new ATOM 0 HA CYS A 18 19.412 7.128 -8.581 1.00 0.00 H new ATOM 0 HB2 CYS A 18 18.508 4.915 -6.803 1.00 0.00 H new ATOM 0 HB3 CYS A 18 18.244 6.517 -6.143 1.00 0.00 H new HETATM 232 N DBB A 19 21.474 6.536 -6.131 1.00 0.00 N HETATM 233 CA DBB A 19 22.360 7.165 -5.160 1.00 0.00 C HETATM 234 C DBB A 19 21.571 7.729 -3.987 1.00 0.00 C HETATM 235 O DBB A 19 20.637 7.100 -3.494 1.00 0.00 O HETATM 236 CB DBB A 19 23.387 6.148 -4.645 1.00 0.00 C HETATM 237 CG DBB A 19 22.770 5.306 -3.525 1.00 0.00 C HETATM 0 HG3 DBB A 19 22.467 5.957 -2.705 1.00 0.00 H new HETATM 0 HG2 DBB A 19 21.899 4.774 -3.907 1.00 0.00 H new HETATM 0 HG1 DBB A 19 23.505 4.586 -3.164 1.00 0.00 H new HETATM 0 HB3 DBB A 19 23.712 5.502 -5.460 1.00 0.00 H new HETATM 0 HA DBB A 19 22.878 7.985 -5.658 1.00 0.00 H new ATOM 244 N LYS A 20 21.961 8.918 -3.539 1.00 0.00 N ATOM 245 CA LYS A 20 21.282 9.551 -2.414 1.00 0.00 C ATOM 246 C LYS A 20 21.207 8.586 -1.233 1.00 0.00 C ATOM 247 O LYS A 20 20.298 8.670 -0.407 1.00 0.00 O ATOM 248 CB LYS A 20 19.867 9.969 -2.822 1.00 0.00 C ATOM 249 CG LYS A 20 19.938 11.159 -3.780 1.00 0.00 C ATOM 250 CD LYS A 20 18.528 11.511 -4.263 1.00 0.00 C ATOM 251 CE LYS A 20 17.768 12.224 -3.144 1.00 0.00 C ATOM 252 NZ LYS A 20 16.484 12.762 -3.680 1.00 0.00 N1+ ATOM 0 H LYS A 20 22.733 9.457 -3.931 1.00 0.00 H new ATOM 0 HA LYS A 20 21.848 10.435 -2.119 1.00 0.00 H new ATOM 0 HB2 LYS A 20 19.354 9.134 -3.301 1.00 0.00 H new ATOM 0 HB3 LYS A 20 19.287 10.235 -1.938 1.00 0.00 H new ATOM 0 HG2 LYS A 20 20.387 12.017 -3.279 1.00 0.00 H new ATOM 0 HG3 LYS A 20 20.575 10.917 -4.630 1.00 0.00 H new ATOM 0 HD2 LYS A 20 18.583 12.150 -5.144 1.00 0.00 H new ATOM 0 HD3 LYS A 20 17.997 10.606 -4.558 1.00 0.00 H new ATOM 0 HE2 LYS A 20 17.571 11.532 -2.325 1.00 0.00 H new ATOM 0 HE3 LYS A 20 18.373 13.035 -2.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 15.966 13.247 -2.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 16.683 13.435 -4.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 15.906 11.979 -4.047 1.00 0.00 H new ATOM 266 N GLY A 21 22.167 7.668 -1.164 1.00 0.00 N ATOM 267 CA GLY A 21 22.202 6.688 -0.084 1.00 0.00 C ATOM 268 C GLY A 21 23.539 5.952 -0.061 1.00 0.00 C ATOM 269 O GLY A 21 24.366 6.122 -0.955 1.00 0.00 O ATOM 0 H GLY A 21 22.927 7.583 -1.839 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.041 7.187 0.871 1.00 0.00 H new ATOM 0 HA3 GLY A 21 21.390 5.972 -0.211 1.00 0.00 H new ATOM 273 N ARG A 22 23.741 5.135 0.968 1.00 0.00 N ATOM 274 CA ARG A 22 24.982 4.378 1.096 1.00 0.00 C ATOM 275 C ARG A 22 24.721 2.885 0.919 1.00 0.00 C ATOM 276 O ARG A 22 23.804 2.328 1.524 1.00 0.00 O ATOM 277 CB ARG A 22 25.607 4.625 2.471 1.00 0.00 C ATOM 278 CG ARG A 22 26.952 3.899 2.560 1.00 0.00 C ATOM 279 CD ARG A 22 27.562 4.120 3.945 1.00 0.00 C ATOM 280 NE ARG A 22 28.915 3.578 3.992 1.00 0.00 N ATOM 281 CZ ARG A 22 29.530 3.360 5.151 1.00 0.00 C ATOM 282 NH1 ARG A 22 28.922 3.631 6.272 1.00 0.00 N1+ ATOM 283 NH2 ARG A 22 30.742 2.878 5.165 1.00 0.00 N ATOM 0 H ARG A 22 23.068 4.981 1.719 1.00 0.00 H new ATOM 0 HA ARG A 22 25.669 4.712 0.318 1.00 0.00 H new ATOM 0 HB2 ARG A 22 25.748 5.694 2.631 1.00 0.00 H new ATOM 0 HB3 ARG A 22 24.938 4.270 3.255 1.00 0.00 H new ATOM 0 HG2 ARG A 22 26.814 2.833 2.378 1.00 0.00 H new ATOM 0 HG3 ARG A 22 27.629 4.269 1.790 1.00 0.00 H new ATOM 0 HD2 ARG A 22 27.581 5.185 4.176 1.00 0.00 H new ATOM 0 HD3 ARG A 22 26.944 3.640 4.704 1.00 0.00 H new ATOM 0 HE ARG A 22 29.399 3.362 3.120 1.00 0.00 H new ATOM 0 HH11 ARG A 22 27.975 4.010 6.260 1.00 0.00 H new ATOM 0 HH12 ARG A 22 29.393 3.464 7.161 1.00 0.00 H new ATOM 0 HH21 ARG A 22 31.218 2.668 4.287 1.00 0.00 H new ATOM 0 HH22 ARG A 22 31.214 2.711 6.054 1.00 0.00 H new ATOM 297 N GLY A 23 25.531 2.243 0.083 1.00 0.00 N ATOM 298 CA GLY A 23 25.378 0.814 -0.167 1.00 0.00 C ATOM 299 C GLY A 23 25.918 0.441 -1.545 1.00 0.00 C ATOM 300 O GLY A 23 27.103 0.615 -1.827 1.00 0.00 O ATOM 0 H GLY A 23 26.294 2.685 -0.429 1.00 0.00 H new ATOM 0 HA2 GLY A 23 25.906 0.248 0.600 1.00 0.00 H new ATOM 0 HA3 GLY A 23 24.325 0.539 -0.098 1.00 0.00 H new ATOM 304 N PRO A 24 25.069 -0.067 -2.400 1.00 0.00 N ATOM 305 CA PRO A 24 25.459 -0.478 -3.779 1.00 0.00 C ATOM 306 C PRO A 24 25.706 0.722 -4.690 1.00 0.00 C ATOM 307 O PRO A 24 25.206 1.819 -4.440 1.00 0.00 O ATOM 308 CB PRO A 24 24.266 -1.305 -4.258 1.00 0.00 C ATOM 309 CG PRO A 24 23.097 -0.779 -3.497 1.00 0.00 C ATOM 310 CD PRO A 24 23.639 -0.301 -2.148 1.00 0.00 C ATOM 0 HA PRO A 24 26.397 -1.033 -3.795 1.00 0.00 H new ATOM 0 HB2 PRO A 24 24.118 -1.197 -5.332 1.00 0.00 H new ATOM 0 HB3 PRO A 24 24.418 -2.366 -4.062 1.00 0.00 H new ATOM 0 HG2 PRO A 24 22.619 0.039 -4.036 1.00 0.00 H new ATOM 0 HG3 PRO A 24 22.342 -1.554 -3.360 1.00 0.00 H new ATOM 0 HD2 PRO A 24 23.138 0.609 -1.817 1.00 0.00 H new ATOM 0 HD3 PRO A 24 23.488 -1.049 -1.370 1.00 0.00 H new ATOM 318 N GLY A 25 26.480 0.503 -5.746 1.00 0.00 N ATOM 319 CA GLY A 25 26.792 1.569 -6.691 1.00 0.00 C ATOM 320 C GLY A 25 25.518 2.259 -7.168 1.00 0.00 C ATOM 321 O GLY A 25 24.465 2.139 -6.543 1.00 0.00 O ATOM 0 H GLY A 25 26.902 -0.399 -5.969 1.00 0.00 H new ATOM 0 HA2 GLY A 25 27.451 2.298 -6.219 1.00 0.00 H new ATOM 0 HA3 GLY A 25 27.330 1.158 -7.545 1.00 0.00 H new ATOM 325 N GLY A 26 25.621 2.983 -8.277 1.00 0.00 N ATOM 326 CA GLY A 26 24.467 3.689 -8.822 1.00 0.00 C ATOM 327 C GLY A 26 24.260 5.019 -8.110 1.00 0.00 C ATOM 328 O GLY A 26 23.164 5.580 -8.130 1.00 0.00 O ATOM 0 H GLY A 26 26.482 3.096 -8.812 1.00 0.00 H new ATOM 0 HA2 GLY A 26 24.611 3.861 -9.889 1.00 0.00 H new ATOM 0 HA3 GLY A 26 23.575 3.072 -8.716 1.00 0.00 H new ATOM 332 N CYS A 27 25.313 5.513 -7.466 1.00 0.00 N ATOM 333 CA CYS A 27 25.222 6.771 -6.739 1.00 0.00 C ATOM 334 C CYS A 27 25.796 7.924 -7.549 1.00 0.00 C ATOM 335 O CYS A 27 26.829 7.788 -8.207 1.00 0.00 O ATOM 336 CB CYS A 27 25.960 6.655 -5.403 1.00 0.00 C ATOM 337 SG CYS A 27 24.838 7.038 -4.031 1.00 0.00 S ATOM 0 H CYS A 27 26.229 5.066 -7.433 1.00 0.00 H new ATOM 0 HA CYS A 27 24.168 6.979 -6.557 1.00 0.00 H new ATOM 0 HB2 CYS A 27 26.358 5.647 -5.286 1.00 0.00 H new ATOM 0 HB3 CYS A 27 26.810 7.337 -5.388 1.00 0.00 H new ATOM 342 N TYR A 28 25.110 9.060 -7.490 1.00 0.00 N ATOM 343 CA TYR A 28 25.544 10.245 -8.216 1.00 0.00 C ATOM 344 C TYR A 28 24.655 11.437 -7.874 1.00 0.00 C ATOM 345 O TYR A 28 23.525 11.459 -8.331 1.00 0.00 O ATOM 346 CB TYR A 28 25.488 9.978 -9.719 1.00 0.00 C ATOM 347 CG TYR A 28 24.063 9.685 -10.120 1.00 0.00 C ATOM 348 CD1 TYR A 28 23.439 10.463 -11.102 1.00 0.00 C ATOM 349 CD2 TYR A 28 23.365 8.637 -9.508 1.00 0.00 C ATOM 350 CE1 TYR A 28 22.116 10.193 -11.471 1.00 0.00 C ATOM 351 CE2 TYR A 28 22.043 8.368 -9.878 1.00 0.00 C ATOM 352 CZ TYR A 28 21.418 9.145 -10.860 1.00 0.00 C ATOM 353 OH TYR A 28 20.114 8.879 -11.223 1.00 0.00 O ATOM 354 OXT TYR A 28 25.119 12.312 -7.160 1.00 0.00 O ATOM 0 H TYR A 28 24.254 9.184 -6.949 1.00 0.00 H new ATOM 0 HA TYR A 28 26.568 10.477 -7.924 1.00 0.00 H new ATOM 0 HB2 TYR A 28 25.862 10.842 -10.268 1.00 0.00 H new ATOM 0 HB3 TYR A 28 26.131 9.135 -9.975 1.00 0.00 H new ATOM 0 HD1 TYR A 28 23.978 11.271 -11.575 1.00 0.00 H new ATOM 0 HD2 TYR A 28 23.847 8.037 -8.751 1.00 0.00 H new ATOM 0 HE1 TYR A 28 21.634 10.794 -12.228 1.00 0.00 H new ATOM 0 HE2 TYR A 28 21.504 7.560 -9.405 1.00 0.00 H new ATOM 0 HH TYR A 28 19.778 8.119 -10.703 1.00 0.00 H new TER 364 TYR A 28