USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, 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 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 H : A 19 DBB N : A 18 CYS C :(H bumps) USER MOD Set 1.1: A 14 ASN : amide:sc= -3.02! C(o=-3.1!,f=-10!) USER MOD Set 1.2: A 20 LYS NZ :NH3+ 154:sc= -0.0441 (180deg=0) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot -111:sc= 0.232 USER MOD Single : A 16 TYR OH : rot 130:sc= -0.216 USER MOD Single : A 17 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 13.343 -6.806 3.041 1.00 0.00 N ATOM 2 CA CYS A 1 14.729 -6.481 2.593 1.00 0.00 C ATOM 3 C CYS A 1 14.747 -6.268 1.078 1.00 0.00 C ATOM 4 O CYS A 1 14.694 -7.227 0.308 1.00 0.00 O ATOM 5 CB CYS A 1 15.664 -7.638 2.975 1.00 0.00 C ATOM 6 SG CYS A 1 16.750 -8.045 1.577 1.00 0.00 S ATOM 0 H1 CYS A 1 13.336 -6.950 4.071 1.00 0.00 H new ATOM 0 H2 CYS A 1 12.706 -6.021 2.797 1.00 0.00 H new ATOM 0 H3 CYS A 1 13.020 -7.674 2.568 1.00 0.00 H new ATOM 0 HA CYS A 1 15.068 -5.566 3.078 1.00 0.00 H new ATOM 0 HB2 CYS A 1 16.263 -7.362 3.843 1.00 0.00 H new ATOM 0 HB3 CYS A 1 15.078 -8.512 3.258 1.00 0.00 H new ATOM 13 N CYS A 2 14.834 -5.009 0.655 1.00 0.00 N ATOM 14 CA CYS A 2 14.876 -4.694 -0.773 1.00 0.00 C ATOM 15 C CYS A 2 16.207 -5.142 -1.365 1.00 0.00 C ATOM 16 O CYS A 2 16.299 -6.199 -1.990 1.00 0.00 O ATOM 17 CB CYS A 2 14.698 -3.190 -0.982 1.00 0.00 C ATOM 18 SG CYS A 2 12.993 -2.855 -1.487 1.00 0.00 S ATOM 0 H CYS A 2 14.876 -4.198 1.272 1.00 0.00 H new ATOM 0 HA CYS A 2 14.065 -5.222 -1.275 1.00 0.00 H new ATOM 0 HB2 CYS A 2 14.929 -2.653 -0.062 1.00 0.00 H new ATOM 0 HB3 CYS A 2 15.392 -2.832 -1.743 1.00 0.00 H new ATOM 23 N ILE A 3 17.242 -4.337 -1.144 1.00 0.00 N ATOM 24 CA ILE A 3 18.576 -4.663 -1.632 1.00 0.00 C ATOM 25 C ILE A 3 19.092 -5.916 -0.934 1.00 0.00 C ATOM 26 O ILE A 3 19.701 -6.784 -1.558 1.00 0.00 O ATOM 27 CB ILE A 3 19.529 -3.497 -1.377 1.00 0.00 C ATOM 28 CG1 ILE A 3 19.320 -2.425 -2.449 1.00 0.00 C ATOM 29 CG2 ILE A 3 20.974 -3.996 -1.433 1.00 0.00 C ATOM 30 CD1 ILE A 3 17.823 -2.182 -2.653 1.00 0.00 C ATOM 0 H ILE A 3 17.182 -3.457 -0.632 1.00 0.00 H new ATOM 0 HA ILE A 3 18.523 -4.848 -2.705 1.00 0.00 H new ATOM 0 HB ILE A 3 19.329 -3.073 -0.393 1.00 0.00 H new ATOM 0 HG12 ILE A 3 19.811 -1.499 -2.151 1.00 0.00 H new ATOM 0 HG13 ILE A 3 19.778 -2.741 -3.386 1.00 0.00 H new ATOM 0 HG21 ILE A 3 21.654 -3.164 -1.251 1.00 0.00 H new ATOM 0 HG22 ILE A 3 21.125 -4.761 -0.671 1.00 0.00 H new ATOM 0 HG23 ILE A 3 21.175 -4.420 -2.417 1.00 0.00 H new ATOM 0 HD11 ILE A 3 17.679 -1.418 -3.417 1.00 0.00 H new ATOM 0 HD12 ILE A 3 17.344 -3.108 -2.971 1.00 0.00 H new ATOM 0 HD13 ILE A 3 17.378 -1.847 -1.716 1.00 0.00 H new HETATM 42 N DBB A 4 18.853 -5.996 0.374 1.00 0.00 N HETATM 43 CA DBB A 4 19.299 -7.141 1.155 1.00 0.00 C HETATM 44 C DBB A 4 20.682 -6.869 1.739 1.00 0.00 C HETATM 45 O DBB A 4 21.451 -7.794 2.003 1.00 0.00 O HETATM 46 CB DBB A 4 18.299 -7.426 2.283 1.00 0.00 C HETATM 47 CG DBB A 4 18.030 -6.138 3.068 1.00 0.00 C HETATM 0 HG3 DBB A 4 18.963 -5.771 3.495 1.00 0.00 H new HETATM 0 HG2 DBB A 4 17.616 -5.384 2.399 1.00 0.00 H new HETATM 0 HG1 DBB A 4 17.319 -6.342 3.869 1.00 0.00 H new HETATM 0 HB2 DBB A 4 18.695 -8.194 2.948 1.00 0.00 H new HETATM 0 HA DBB A 4 19.357 -8.013 0.504 1.00 0.00 H new ATOM 54 N GLY A 5 20.995 -5.590 1.925 1.00 0.00 N ATOM 55 CA GLY A 5 22.290 -5.199 2.468 1.00 0.00 C ATOM 56 C GLY A 5 22.122 -4.169 3.578 1.00 0.00 C ATOM 57 O GLY A 5 21.664 -4.494 4.673 1.00 0.00 O ATOM 0 H GLY A 5 20.373 -4.811 1.709 1.00 0.00 H new ATOM 0 HA2 GLY A 5 22.807 -6.077 2.855 1.00 0.00 H new ATOM 0 HA3 GLY A 5 22.913 -4.787 1.674 1.00 0.00 H new ATOM 61 N GLU A 6 22.496 -2.927 3.287 1.00 0.00 N ATOM 62 CA GLU A 6 22.381 -1.862 4.272 1.00 0.00 C ATOM 63 C GLU A 6 21.227 -0.933 3.924 1.00 0.00 C ATOM 64 O GLU A 6 20.825 -0.093 4.730 1.00 0.00 O ATOM 65 CB GLU A 6 23.684 -1.063 4.331 1.00 0.00 C ATOM 66 CG GLU A 6 23.556 0.043 5.378 1.00 0.00 C ATOM 67 CD GLU A 6 23.460 -0.570 6.771 1.00 0.00 C ATOM 68 OE1 GLU A 6 23.629 -1.773 6.880 1.00 0.00 O ATOM 69 OE2 GLU A 6 23.216 0.173 7.708 1.00 0.00 O1- ATOM 0 H GLU A 6 22.877 -2.637 2.386 1.00 0.00 H new ATOM 0 HA GLU A 6 22.187 -2.312 5.246 1.00 0.00 H new ATOM 0 HB2 GLU A 6 24.516 -1.721 4.582 1.00 0.00 H new ATOM 0 HB3 GLU A 6 23.903 -0.631 3.355 1.00 0.00 H new ATOM 0 HG2 GLU A 6 24.417 0.709 5.323 1.00 0.00 H new ATOM 0 HG3 GLU A 6 22.672 0.647 5.175 1.00 0.00 H new ATOM 76 N SER A 7 20.694 -1.088 2.719 1.00 0.00 N ATOM 77 CA SER A 7 19.586 -0.253 2.280 1.00 0.00 C ATOM 78 C SER A 7 18.377 -0.441 3.191 1.00 0.00 C ATOM 79 O SER A 7 17.917 -1.563 3.406 1.00 0.00 O ATOM 80 CB SER A 7 19.203 -0.601 0.842 1.00 0.00 C ATOM 81 OG SER A 7 20.377 -0.923 0.109 1.00 0.00 O ATOM 0 H SER A 7 21.007 -1.777 2.035 1.00 0.00 H new ATOM 0 HA SER A 7 19.903 0.789 2.327 1.00 0.00 H new ATOM 0 HB2 SER A 7 18.511 -1.443 0.831 1.00 0.00 H new ATOM 0 HB3 SER A 7 18.689 0.240 0.377 1.00 0.00 H new ATOM 0 HG SER A 7 20.551 -0.223 -0.554 1.00 0.00 H new ATOM 87 N PRO A 8 17.863 0.634 3.727 1.00 0.00 N ATOM 88 CA PRO A 8 16.681 0.599 4.638 1.00 0.00 C ATOM 89 C PRO A 8 15.497 -0.136 4.016 1.00 0.00 C ATOM 90 O PRO A 8 14.788 -0.878 4.699 1.00 0.00 O ATOM 91 CB PRO A 8 16.341 2.077 4.855 1.00 0.00 C ATOM 92 CG PRO A 8 17.598 2.826 4.562 1.00 0.00 C ATOM 93 CD PRO A 8 18.360 2.002 3.525 1.00 0.00 C ATOM 0 HA PRO A 8 16.898 0.064 5.563 1.00 0.00 H new ATOM 0 HB2 PRO A 8 15.533 2.394 4.196 1.00 0.00 H new ATOM 0 HB3 PRO A 8 16.007 2.256 5.877 1.00 0.00 H new ATOM 0 HG2 PRO A 8 17.376 3.822 4.179 1.00 0.00 H new ATOM 0 HG3 PRO A 8 18.192 2.957 5.467 1.00 0.00 H new ATOM 0 HD2 PRO A 8 18.163 2.353 2.512 1.00 0.00 H new ATOM 0 HD3 PRO A 8 19.437 2.063 3.679 1.00 0.00 H new ATOM 101 N GLY A 9 15.291 0.075 2.720 1.00 0.00 N ATOM 102 CA GLY A 9 14.190 -0.570 2.015 1.00 0.00 C ATOM 103 C GLY A 9 14.176 -0.170 0.545 1.00 0.00 C ATOM 104 O GLY A 9 15.146 0.391 0.036 1.00 0.00 O ATOM 0 H GLY A 9 15.868 0.684 2.140 1.00 0.00 H new ATOM 0 HA2 GLY A 9 14.283 -1.653 2.100 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.244 -0.294 2.480 1.00 0.00 H new HETATM 108 N DAL A 10 13.070 -0.462 -0.134 1.00 0.00 N HETATM 109 CA DAL A 10 12.943 -0.127 -1.547 1.00 0.00 C HETATM 110 CB DAL A 10 13.327 -1.333 -2.406 1.00 0.00 C HETATM 111 C DAL A 10 13.841 1.055 -1.897 1.00 0.00 C HETATM 112 O DAL A 10 14.582 1.016 -2.879 1.00 0.00 O HETATM 0 HB3 DAL A 10 14.358 -1.616 -2.196 1.00 0.00 H new HETATM 0 HB1 DAL A 10 13.229 -1.075 -3.460 1.00 0.00 H new HETATM 0 HA DAL A 10 11.906 0.145 -1.746 1.00 0.00 H new ATOM 117 N ALA A 11 13.775 2.104 -1.083 1.00 0.00 N ATOM 118 CA ALA A 11 14.589 3.285 -1.314 1.00 0.00 C ATOM 119 C ALA A 11 14.583 3.657 -2.789 1.00 0.00 C ATOM 120 O ALA A 11 15.629 3.707 -3.435 1.00 0.00 O ATOM 121 CB ALA A 11 16.023 3.030 -0.855 1.00 0.00 C ATOM 0 H ALA A 11 13.170 2.158 -0.264 1.00 0.00 H new ATOM 0 HA ALA A 11 14.168 4.111 -0.741 1.00 0.00 H new ATOM 0 HB1 ALA A 11 16.626 3.921 -1.032 1.00 0.00 H new ATOM 0 HB2 ALA A 11 16.028 2.794 0.209 1.00 0.00 H new ATOM 0 HB3 ALA A 11 16.440 2.193 -1.414 1.00 0.00 H new ATOM 127 N PRO A 12 13.427 3.933 -3.319 1.00 0.00 N ATOM 128 CA PRO A 12 13.267 4.327 -4.750 1.00 0.00 C ATOM 129 C PRO A 12 14.079 5.570 -5.089 1.00 0.00 C ATOM 130 O PRO A 12 14.131 6.524 -4.306 1.00 0.00 O ATOM 131 CB PRO A 12 11.767 4.603 -4.900 1.00 0.00 C ATOM 132 CG PRO A 12 11.227 4.717 -3.509 1.00 0.00 C ATOM 133 CD PRO A 12 12.143 3.884 -2.617 1.00 0.00 C ATOM 0 HA PRO A 12 13.626 3.551 -5.426 1.00 0.00 H new ATOM 0 HB2 PRO A 12 11.594 5.521 -5.462 1.00 0.00 H new ATOM 0 HB3 PRO A 12 11.275 3.797 -5.445 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.210 5.757 -3.184 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.201 4.351 -3.460 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.217 4.302 -1.613 1.00 0.00 H new ATOM 0 HD3 PRO A 12 11.781 2.861 -2.511 1.00 0.00 H new HETATM 141 N DBB A 13 14.728 5.544 -6.250 1.00 0.00 N HETATM 142 CA DBB A 13 15.559 6.662 -6.660 1.00 0.00 C HETATM 143 C DBB A 13 16.356 7.118 -5.447 1.00 0.00 C HETATM 144 O DBB A 13 16.805 8.262 -5.355 1.00 0.00 O HETATM 145 CB DBB A 13 16.494 6.222 -7.797 1.00 0.00 C HETATM 146 CG DBB A 13 16.969 4.788 -7.555 1.00 0.00 C HETATM 0 HG3 DBB A 13 17.506 4.738 -6.608 1.00 0.00 H new HETATM 0 HG2 DBB A 13 16.108 4.121 -7.519 1.00 0.00 H new HETATM 0 HG1 DBB A 13 17.631 4.483 -8.365 1.00 0.00 H new HETATM 0 HB3 DBB A 13 15.974 6.286 -8.753 1.00 0.00 H new HETATM 0 HA DBB A 13 14.949 7.486 -7.030 1.00 0.00 H new HETATM 0 H1 DBB A 13 14.112 5.091 -6.926 1.00 0.00 H new ATOM 153 N ASN A 14 16.509 6.193 -4.508 1.00 0.00 N ATOM 154 CA ASN A 14 17.231 6.463 -3.277 1.00 0.00 C ATOM 155 C ASN A 14 18.139 5.294 -2.926 1.00 0.00 C ATOM 156 O ASN A 14 18.607 5.180 -1.795 1.00 0.00 O ATOM 157 CB ASN A 14 16.235 6.694 -2.139 1.00 0.00 C ATOM 158 CG ASN A 14 16.962 7.240 -0.915 1.00 0.00 C ATOM 159 OD1 ASN A 14 17.948 7.964 -1.051 1.00 0.00 O ATOM 160 ND2 ASN A 14 16.532 6.936 0.278 1.00 0.00 N ATOM 0 H ASN A 14 16.139 5.245 -4.579 1.00 0.00 H new ATOM 0 HA ASN A 14 17.843 7.354 -3.418 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.463 7.395 -2.457 1.00 0.00 H new ATOM 0 HB3 ASN A 14 15.733 5.759 -1.888 1.00 0.00 H new ATOM 0 HD21 ASN A 14 17.013 7.298 1.101 1.00 0.00 H new ATOM 0 HD22 ASN A 14 15.715 6.336 0.388 1.00 0.00 H new ATOM 167 N ASP A 15 18.379 4.421 -3.898 1.00 0.00 N ATOM 168 CA ASP A 15 19.232 3.263 -3.673 1.00 0.00 C ATOM 169 C ASP A 15 19.250 2.357 -4.901 1.00 0.00 C ATOM 170 O ASP A 15 18.513 2.583 -5.860 1.00 0.00 O ATOM 171 CB ASP A 15 18.726 2.474 -2.461 1.00 0.00 C ATOM 172 CG ASP A 15 19.779 1.466 -2.016 1.00 0.00 C ATOM 173 OD1 ASP A 15 20.952 1.762 -2.168 1.00 0.00 O ATOM 174 OD2 ASP A 15 19.398 0.415 -1.533 1.00 0.00 O1- ATOM 0 H ASP A 15 17.998 4.493 -4.841 1.00 0.00 H new ATOM 0 HA ASP A 15 20.246 3.614 -3.484 1.00 0.00 H new ATOM 0 HB2 ASP A 15 18.496 3.157 -1.643 1.00 0.00 H new ATOM 0 HB3 ASP A 15 17.800 1.957 -2.714 1.00 0.00 H new ATOM 179 N TYR A 16 20.099 1.334 -4.862 1.00 0.00 N ATOM 180 CA TYR A 16 20.207 0.391 -5.970 1.00 0.00 C ATOM 181 C TYR A 16 20.343 1.123 -7.297 1.00 0.00 C ATOM 182 O TYR A 16 20.242 0.507 -8.358 1.00 0.00 O ATOM 183 CB TYR A 16 18.973 -0.512 -6.009 1.00 0.00 C ATOM 184 CG TYR A 16 17.771 0.292 -6.444 1.00 0.00 C ATOM 185 CD1 TYR A 16 17.592 0.604 -7.797 1.00 0.00 C ATOM 186 CD2 TYR A 16 16.833 0.720 -5.496 1.00 0.00 C ATOM 187 CE1 TYR A 16 16.476 1.348 -8.202 1.00 0.00 C ATOM 188 CE2 TYR A 16 15.717 1.464 -5.901 1.00 0.00 C ATOM 189 CZ TYR A 16 15.539 1.777 -7.254 1.00 0.00 C ATOM 190 OH TYR A 16 14.438 2.506 -7.654 1.00 0.00 O ATOM 0 H TYR A 16 20.720 1.137 -4.077 1.00 0.00 H new ATOM 0 HA TYR A 16 21.100 -0.215 -5.814 1.00 0.00 H new ATOM 0 HB2 TYR A 16 19.138 -1.340 -6.698 1.00 0.00 H new ATOM 0 HB3 TYR A 16 18.796 -0.946 -5.025 1.00 0.00 H new ATOM 0 HD1 TYR A 16 18.314 0.271 -8.528 1.00 0.00 H new ATOM 0 HD2 TYR A 16 16.970 0.477 -4.453 1.00 0.00 H new ATOM 0 HE1 TYR A 16 16.338 1.591 -9.245 1.00 0.00 H new ATOM 0 HE2 TYR A 16 14.995 1.796 -5.170 1.00 0.00 H new ATOM 0 HH TYR A 16 13.627 2.107 -7.275 1.00 0.00 H new ATOM 200 N LYS A 17 20.574 2.433 -7.228 1.00 0.00 N ATOM 201 CA LYS A 17 20.725 3.241 -8.432 1.00 0.00 C ATOM 202 C LYS A 17 20.258 4.670 -8.179 1.00 0.00 C ATOM 203 O LYS A 17 19.541 5.253 -8.990 1.00 0.00 O ATOM 204 CB LYS A 17 19.916 2.631 -9.577 1.00 0.00 C ATOM 205 CG LYS A 17 20.848 1.817 -10.477 1.00 0.00 C ATOM 206 CD LYS A 17 20.021 1.064 -11.523 1.00 0.00 C ATOM 207 CE LYS A 17 20.948 0.209 -12.388 1.00 0.00 C ATOM 208 NZ LYS A 17 20.136 -0.565 -13.368 1.00 0.00 N1+ ATOM 0 H LYS A 17 20.660 2.953 -6.355 1.00 0.00 H new ATOM 0 HA LYS A 17 21.780 3.259 -8.705 1.00 0.00 H new ATOM 0 HB2 LYS A 17 19.126 1.993 -9.180 1.00 0.00 H new ATOM 0 HB3 LYS A 17 19.430 3.418 -10.154 1.00 0.00 H new ATOM 0 HG2 LYS A 17 21.563 2.477 -10.969 1.00 0.00 H new ATOM 0 HG3 LYS A 17 21.425 1.112 -9.878 1.00 0.00 H new ATOM 0 HD2 LYS A 17 19.281 0.433 -11.031 1.00 0.00 H new ATOM 0 HD3 LYS A 17 19.474 1.771 -12.147 1.00 0.00 H new ATOM 0 HE2 LYS A 17 21.663 0.844 -12.912 1.00 0.00 H new ATOM 0 HE3 LYS A 17 21.525 -0.470 -11.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 20.765 -1.147 -13.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 19.471 -1.181 -12.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 19.604 0.092 -13.974 1.00 0.00 H new ATOM 222 N CYS A 18 20.679 5.231 -7.048 1.00 0.00 N ATOM 223 CA CYS A 18 20.304 6.594 -6.700 1.00 0.00 C ATOM 224 C CYS A 18 21.078 7.064 -5.474 1.00 0.00 C ATOM 225 O CYS A 18 20.617 6.912 -4.343 1.00 0.00 O ATOM 226 CB CYS A 18 18.807 6.673 -6.415 1.00 0.00 C ATOM 227 SG CYS A 18 17.944 7.307 -7.877 1.00 0.00 S ATOM 0 H CYS A 18 21.275 4.765 -6.364 1.00 0.00 H new ATOM 0 HA CYS A 18 20.546 7.240 -7.544 1.00 0.00 H new ATOM 0 HB2 CYS A 18 18.424 5.687 -6.153 1.00 0.00 H new ATOM 0 HB3 CYS A 18 18.623 7.324 -5.560 1.00 0.00 H new HETATM 232 N DBB A 19 22.255 7.637 -5.708 1.00 0.00 N HETATM 233 CA DBB A 19 23.087 8.135 -4.616 1.00 0.00 C HETATM 234 C DBB A 19 23.112 7.154 -3.447 1.00 0.00 C HETATM 235 O DBB A 19 23.511 7.512 -2.339 1.00 0.00 O HETATM 236 CB DBB A 19 24.517 8.373 -5.109 1.00 0.00 C HETATM 237 CG DBB A 19 24.715 9.862 -5.409 1.00 0.00 C HETATM 0 HG3 DBB A 19 24.010 10.175 -6.179 1.00 0.00 H new HETATM 0 HG2 DBB A 19 24.543 10.442 -4.502 1.00 0.00 H new HETATM 0 HG1 DBB A 19 25.733 10.030 -5.760 1.00 0.00 H new HETATM 0 HB3 DBB A 19 25.232 8.045 -4.354 1.00 0.00 H new HETATM 0 HA DBB A 19 22.655 9.075 -4.271 1.00 0.00 H new HETATM 0 H1 DBB A 19 22.145 8.190 -6.558 1.00 0.00 H new ATOM 244 N LYS A 20 22.686 5.918 -3.695 1.00 0.00 N ATOM 245 CA LYS A 20 22.672 4.908 -2.645 1.00 0.00 C ATOM 246 C LYS A 20 22.670 3.507 -3.246 1.00 0.00 C ATOM 247 O LYS A 20 22.195 3.302 -4.364 1.00 0.00 O ATOM 248 CB LYS A 20 21.440 5.093 -1.758 1.00 0.00 C ATOM 249 CG LYS A 20 21.562 6.405 -0.980 1.00 0.00 C ATOM 250 CD LYS A 20 20.346 6.574 -0.067 1.00 0.00 C ATOM 251 CE LYS A 20 20.482 7.872 0.730 1.00 0.00 C ATOM 252 NZ LYS A 20 19.309 8.022 1.638 1.00 0.00 N1+ ATOM 0 H LYS A 20 22.350 5.596 -4.603 1.00 0.00 H new ATOM 0 HA LYS A 20 23.572 5.026 -2.041 1.00 0.00 H new ATOM 0 HB2 LYS A 20 20.537 5.103 -2.369 1.00 0.00 H new ATOM 0 HB3 LYS A 20 21.348 4.255 -1.067 1.00 0.00 H new ATOM 0 HG2 LYS A 20 22.477 6.405 -0.388 1.00 0.00 H new ATOM 0 HG3 LYS A 20 21.630 7.245 -1.671 1.00 0.00 H new ATOM 0 HD2 LYS A 20 19.432 6.594 -0.661 1.00 0.00 H new ATOM 0 HD3 LYS A 20 20.267 5.725 0.612 1.00 0.00 H new ATOM 0 HE2 LYS A 20 21.405 7.861 1.310 1.00 0.00 H new ATOM 0 HE3 LYS A 20 20.542 8.723 0.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 19.575 8.607 2.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 18.529 8.479 1.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 19.004 7.084 1.968 1.00 0.00 H new ATOM 266 N GLY A 21 23.204 2.545 -2.501 1.00 0.00 N ATOM 267 CA GLY A 21 23.259 1.166 -2.970 1.00 0.00 C ATOM 268 C GLY A 21 23.402 0.196 -1.803 1.00 0.00 C ATOM 269 O GLY A 21 22.816 0.398 -0.740 1.00 0.00 O ATOM 0 H GLY A 21 23.603 2.694 -1.574 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.355 0.933 -3.532 1.00 0.00 H new ATOM 0 HA3 GLY A 21 24.099 1.044 -3.654 1.00 0.00 H new ATOM 273 N ARG A 22 24.182 -0.857 -2.009 1.00 0.00 N ATOM 274 CA ARG A 22 24.389 -1.858 -0.969 1.00 0.00 C ATOM 275 C ARG A 22 25.034 -1.226 0.262 1.00 0.00 C ATOM 276 O ARG A 22 24.643 -1.514 1.393 1.00 0.00 O ATOM 277 CB ARG A 22 25.290 -2.974 -1.499 1.00 0.00 C ATOM 278 CG ARG A 22 24.522 -3.792 -2.535 1.00 0.00 C ATOM 279 CD ARG A 22 25.431 -4.883 -3.098 1.00 0.00 C ATOM 280 NE ARG A 22 24.704 -5.693 -4.068 1.00 0.00 N ATOM 281 CZ ARG A 22 23.984 -6.739 -3.684 1.00 0.00 C ATOM 282 NH1 ARG A 22 23.914 -7.055 -2.418 1.00 0.00 N1+ ATOM 283 NH2 ARG A 22 23.344 -7.453 -4.570 1.00 0.00 N ATOM 0 H ARG A 22 24.679 -1.040 -2.881 1.00 0.00 H new ATOM 0 HA ARG A 22 23.420 -2.271 -0.687 1.00 0.00 H new ATOM 0 HB2 ARG A 22 26.189 -2.550 -1.947 1.00 0.00 H new ATOM 0 HB3 ARG A 22 25.614 -3.616 -0.680 1.00 0.00 H new ATOM 0 HG2 ARG A 22 23.639 -4.239 -2.079 1.00 0.00 H new ATOM 0 HG3 ARG A 22 24.172 -3.144 -3.339 1.00 0.00 H new ATOM 0 HD2 ARG A 22 26.303 -4.432 -3.571 1.00 0.00 H new ATOM 0 HD3 ARG A 22 25.798 -5.514 -2.289 1.00 0.00 H new ATOM 0 HE ARG A 22 24.750 -5.452 -5.058 1.00 0.00 H new ATOM 0 HH11 ARG A 22 24.413 -6.497 -1.725 1.00 0.00 H new ATOM 0 HH12 ARG A 22 23.360 -7.859 -2.123 1.00 0.00 H new ATOM 0 HH21 ARG A 22 23.397 -7.207 -5.558 1.00 0.00 H new ATOM 0 HH22 ARG A 22 22.791 -8.257 -4.274 1.00 0.00 H new ATOM 297 N GLY A 23 26.016 -0.363 0.032 1.00 0.00 N ATOM 298 CA GLY A 23 26.704 0.304 1.132 1.00 0.00 C ATOM 299 C GLY A 23 27.881 1.126 0.624 1.00 0.00 C ATOM 300 O GLY A 23 27.844 2.355 0.624 1.00 0.00 O ATOM 0 H GLY A 23 26.352 -0.110 -0.897 1.00 0.00 H new ATOM 0 HA2 GLY A 23 26.006 0.952 1.662 1.00 0.00 H new ATOM 0 HA3 GLY A 23 27.057 -0.438 1.848 1.00 0.00 H new ATOM 304 N PRO A 24 28.919 0.465 0.192 1.00 0.00 N ATOM 305 CA PRO A 24 30.145 1.135 -0.333 1.00 0.00 C ATOM 306 C PRO A 24 29.883 1.863 -1.648 1.00 0.00 C ATOM 307 O PRO A 24 30.637 2.755 -2.038 1.00 0.00 O ATOM 308 CB PRO A 24 31.137 -0.015 -0.525 1.00 0.00 C ATOM 309 CG PRO A 24 30.302 -1.242 -0.668 1.00 0.00 C ATOM 310 CD PRO A 24 29.035 -0.999 0.152 1.00 0.00 C ATOM 0 HA PRO A 24 30.513 1.906 0.344 1.00 0.00 H new ATOM 0 HB2 PRO A 24 31.756 0.144 -1.408 1.00 0.00 H new ATOM 0 HB3 PRO A 24 31.812 -0.097 0.327 1.00 0.00 H new ATOM 0 HG2 PRO A 24 30.058 -1.426 -1.714 1.00 0.00 H new ATOM 0 HG3 PRO A 24 30.837 -2.120 -0.306 1.00 0.00 H new ATOM 0 HD2 PRO A 24 28.163 -1.457 -0.314 1.00 0.00 H new ATOM 0 HD3 PRO A 24 29.119 -1.421 1.153 1.00 0.00 H new ATOM 318 N GLY A 25 28.810 1.475 -2.329 1.00 0.00 N ATOM 319 CA GLY A 25 28.455 2.095 -3.600 1.00 0.00 C ATOM 320 C GLY A 25 27.049 1.689 -4.030 1.00 0.00 C ATOM 321 O GLY A 25 26.143 1.582 -3.203 1.00 0.00 O ATOM 0 H GLY A 25 28.174 0.738 -2.024 1.00 0.00 H new ATOM 0 HA2 GLY A 25 28.513 3.180 -3.509 1.00 0.00 H new ATOM 0 HA3 GLY A 25 29.173 1.801 -4.366 1.00 0.00 H new ATOM 325 N GLY A 26 26.874 1.461 -5.328 1.00 0.00 N ATOM 326 CA GLY A 26 25.574 1.067 -5.854 1.00 0.00 C ATOM 327 C GLY A 26 24.716 2.289 -6.171 1.00 0.00 C ATOM 328 O GLY A 26 23.510 2.172 -6.386 1.00 0.00 O ATOM 0 H GLY A 26 27.610 1.542 -6.029 1.00 0.00 H new ATOM 0 HA2 GLY A 26 25.709 0.470 -6.756 1.00 0.00 H new ATOM 0 HA3 GLY A 26 25.060 0.437 -5.128 1.00 0.00 H new ATOM 332 N CYS A 27 25.345 3.458 -6.199 1.00 0.00 N ATOM 333 CA CYS A 27 24.628 4.693 -6.494 1.00 0.00 C ATOM 334 C CYS A 27 24.572 4.936 -7.999 1.00 0.00 C ATOM 335 O CYS A 27 25.589 4.860 -8.688 1.00 0.00 O ATOM 336 CB CYS A 27 25.314 5.876 -5.812 1.00 0.00 C ATOM 337 SG CYS A 27 24.804 7.415 -6.616 1.00 0.00 S ATOM 0 H CYS A 27 26.343 3.577 -6.022 1.00 0.00 H new ATOM 0 HA CYS A 27 23.611 4.596 -6.114 1.00 0.00 H new ATOM 0 HB2 CYS A 27 25.052 5.902 -4.754 1.00 0.00 H new ATOM 0 HB3 CYS A 27 26.397 5.765 -5.869 1.00 0.00 H new ATOM 342 N TYR A 28 23.376 5.227 -8.501 1.00 0.00 N ATOM 343 CA TYR A 28 23.195 5.480 -9.926 1.00 0.00 C ATOM 344 C TYR A 28 23.758 4.328 -10.753 1.00 0.00 C ATOM 345 O TYR A 28 23.948 4.518 -11.944 1.00 0.00 O ATOM 346 CB TYR A 28 23.890 6.785 -10.320 1.00 0.00 C ATOM 347 CG TYR A 28 22.925 7.938 -10.177 1.00 0.00 C ATOM 348 CD1 TYR A 28 22.727 8.534 -8.925 1.00 0.00 C ATOM 349 CD2 TYR A 28 22.233 8.418 -11.297 1.00 0.00 C ATOM 350 CE1 TYR A 28 21.839 9.607 -8.793 1.00 0.00 C ATOM 351 CE2 TYR A 28 21.341 9.489 -11.164 1.00 0.00 C ATOM 352 CZ TYR A 28 21.144 10.084 -9.911 1.00 0.00 C ATOM 353 OH TYR A 28 20.268 11.143 -9.780 1.00 0.00 O ATOM 354 OXT TYR A 28 23.991 3.275 -10.184 1.00 0.00 O ATOM 0 H TYR A 28 22.523 5.293 -7.946 1.00 0.00 H new ATOM 0 HA TYR A 28 22.127 5.565 -10.126 1.00 0.00 H new ATOM 0 HB2 TYR A 28 24.763 6.948 -9.688 1.00 0.00 H new ATOM 0 HB3 TYR A 28 24.247 6.722 -11.348 1.00 0.00 H new ATOM 0 HD1 TYR A 28 23.260 8.165 -8.061 1.00 0.00 H new ATOM 0 HD2 TYR A 28 22.388 7.962 -12.263 1.00 0.00 H new ATOM 0 HE1 TYR A 28 21.689 10.068 -7.828 1.00 0.00 H new ATOM 0 HE2 TYR A 28 20.805 9.856 -12.027 1.00 0.00 H new ATOM 0 HH TYR A 28 19.871 11.349 -10.652 1.00 0.00 H new TER 364 TYR A 28