USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 283 hydrogens (14 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 3 ABA H : A 3 ABA N : A 2 SER C :(H bumps) USER MOD NoAdj-H: A 35 ABA HXT : A 35 ABA OXT : A 35 ABA C :(short bond) USER MOD NoAdj-H: A 35 ABA HN2 : A 35 ABA N : A 34 THR C :(H bumps) USER MOD NoAdj-H: A 35 ABA H : A 35 ABA N : A 34 THR C :(H bumps) USER MOD Set 1.1: A 30 LYS NZ :NH3+ -148:sc= -1.31! (180deg=-1.47) USER MOD Set 1.2: A 31 THR OG1 : rot -170:sc= 0.523 USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0.4 (180deg=0.4) USER MOD Single : A 2 SER OG : rot -150:sc= -1.04 USER MOD Single : A 6 THR OG1 : rot 139:sc= 0.346 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.689 USER MOD Single : A 13 THR OG1 : rot 144:sc= -1.32! USER MOD Single : A 16 GLN : amide:sc= -1.86! X(o=-1.9!,f=-1.8) USER MOD Single : A 18 LYS NZ :NH3+ 150:sc= -0.0855 (180deg=-0.555) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -3.68! C(o=-4.7!,f=-3.7!) USER MOD Single : A 20 SER OG : rot 180:sc= 0.0764 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= -0.32 USER MOD Single : A 26 SER OG : rot 59:sc= 0.905 USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.0722 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.347 15.925 4.729 1.00 1.00 N ATOM 2 CA ARG A 1 0.287 15.773 6.208 1.00 1.00 C ATOM 3 C ARG A 1 -0.291 14.423 6.650 1.00 1.00 C ATOM 4 O ARG A 1 -0.519 14.274 7.829 1.00 1.00 O ATOM 5 CB ARG A 1 -0.575 16.941 6.812 1.00 1.00 C ATOM 6 CG ARG A 1 -0.224 17.209 8.307 1.00 1.00 C ATOM 7 CD ARG A 1 1.161 17.872 8.475 1.00 1.00 C ATOM 8 NE ARG A 1 1.224 19.105 7.618 1.00 1.00 N ATOM 9 CZ ARG A 1 1.447 20.251 8.174 1.00 1.00 C ATOM 10 NH1 ARG A 1 0.442 20.883 8.698 1.00 1.00 N ATOM 11 NH2 ARG A 1 2.665 20.694 8.179 1.00 1.00 N ATOM 0 H1 ARG A 1 0.746 16.856 4.492 1.00 1.00 H new ATOM 0 H2 ARG A 1 0.949 15.178 4.327 1.00 1.00 H new ATOM 0 H3 ARG A 1 -0.612 15.848 4.333 1.00 1.00 H new ATOM 0 HA ARG A 1 1.311 15.814 6.580 1.00 1.00 H new ATOM 0 HB2 ARG A 1 -0.412 17.850 6.232 1.00 1.00 H new ATOM 0 HB3 ARG A 1 -1.633 16.693 6.726 1.00 1.00 H new ATOM 0 HG2 ARG A 1 -0.987 17.851 8.748 1.00 1.00 H new ATOM 0 HG3 ARG A 1 -0.243 16.268 8.857 1.00 1.00 H new ATOM 0 HD2 ARG A 1 1.329 18.132 9.520 1.00 1.00 H new ATOM 0 HD3 ARG A 1 1.949 17.175 8.189 1.00 1.00 H new ATOM 0 HE ARG A 1 1.092 19.039 6.609 1.00 1.00 H new ATOM 0 HH11 ARG A 1 -0.492 20.474 8.664 1.00 1.00 H new ATOM 0 HH12 ARG A 1 0.586 21.789 9.144 1.00 1.00 H new ATOM 0 HH21 ARG A 1 3.410 20.143 7.753 1.00 1.00 H new ATOM 0 HH22 ARG A 1 2.879 21.594 8.609 1.00 1.00 H new ATOM 27 N SER A 2 -0.518 13.487 5.765 1.00 1.00 N ATOM 28 CA SER A 2 -1.076 12.186 6.225 1.00 1.00 C ATOM 29 C SER A 2 -0.131 11.048 5.833 1.00 1.00 C ATOM 30 O SER A 2 -0.564 9.933 5.661 1.00 1.00 O ATOM 31 CB SER A 2 -2.468 12.002 5.578 1.00 1.00 C ATOM 32 OG SER A 2 -2.347 12.648 4.307 1.00 1.00 O ATOM 0 H SER A 2 -0.344 13.566 4.763 1.00 1.00 H new ATOM 0 HA SER A 2 -1.178 12.173 7.310 1.00 1.00 H new ATOM 0 HB2 SER A 2 -2.720 10.947 5.467 1.00 1.00 H new ATOM 0 HB3 SER A 2 -3.253 12.456 6.183 1.00 1.00 H new ATOM 0 HG SER A 2 -3.219 13.004 4.036 1.00 1.00 H new HETATM 38 N ABA A 3 1.126 11.382 5.697 1.00 1.00 N HETATM 39 CA ABA A 3 2.193 10.393 5.318 1.00 1.00 C HETATM 40 C ABA A 3 2.083 9.069 6.108 1.00 1.00 C HETATM 41 O ABA A 3 1.396 9.014 7.110 1.00 1.00 O HETATM 42 CB ABA A 3 3.577 11.012 5.596 1.00 1.00 C HETATM 43 CG ABA A 3 3.550 11.928 6.831 1.00 1.00 C HETATM 0 HN2 ABA A 3 1.093 12.295 5.244 1.00 1.00 H new HETATM 0 HG3 ABA A 3 3.250 11.351 7.706 1.00 1.00 H new HETATM 0 HG2 ABA A 3 2.838 12.737 6.668 1.00 1.00 H new HETATM 0 HG1 ABA A 3 4.543 12.346 6.996 1.00 1.00 H new HETATM 0 HB3 ABA A 3 3.902 11.583 4.726 1.00 1.00 H new HETATM 0 HB2 ABA A 3 4.308 10.218 5.748 1.00 1.00 H new HETATM 0 HA ABA A 3 2.062 10.166 4.260 1.00 1.00 H new ATOM 51 N ILE A 4 2.773 8.054 5.654 1.00 1.00 N ATOM 52 CA ILE A 4 2.737 6.737 6.345 1.00 1.00 C ATOM 53 C ILE A 4 4.033 6.644 7.163 1.00 1.00 C ATOM 54 O ILE A 4 3.989 6.639 8.377 1.00 1.00 O ATOM 55 CB ILE A 4 2.614 5.609 5.231 1.00 1.00 C ATOM 56 CG1 ILE A 4 3.268 4.242 5.654 1.00 1.00 C ATOM 57 CG2 ILE A 4 3.155 6.083 3.838 1.00 1.00 C ATOM 58 CD1 ILE A 4 4.595 3.979 4.888 1.00 1.00 C ATOM 0 H ILE A 4 3.365 8.086 4.824 1.00 1.00 H new ATOM 0 HA ILE A 4 1.891 6.614 7.021 1.00 1.00 H new ATOM 0 HB ILE A 4 1.544 5.427 5.128 1.00 1.00 H new ATOM 0 HG12 ILE A 4 3.462 4.248 6.727 1.00 1.00 H new ATOM 0 HG13 ILE A 4 2.569 3.429 5.461 1.00 1.00 H new ATOM 0 HG21 ILE A 4 3.048 5.276 3.113 1.00 1.00 H new ATOM 0 HG22 ILE A 4 2.586 6.950 3.503 1.00 1.00 H new ATOM 0 HG23 ILE A 4 4.207 6.352 3.929 1.00 1.00 H new ATOM 0 HD11 ILE A 4 5.017 3.026 5.207 1.00 1.00 H new ATOM 0 HD12 ILE A 4 4.397 3.947 3.817 1.00 1.00 H new ATOM 0 HD13 ILE A 4 5.304 4.779 5.102 1.00 1.00 H new ATOM 70 N ASP A 5 5.138 6.569 6.472 1.00 1.00 N ATOM 71 CA ASP A 5 6.478 6.474 7.127 1.00 1.00 C ATOM 72 C ASP A 5 7.592 6.831 6.110 1.00 1.00 C ATOM 73 O ASP A 5 7.908 7.987 5.926 1.00 1.00 O ATOM 74 CB ASP A 5 6.604 5.018 7.684 1.00 1.00 C ATOM 75 CG ASP A 5 8.055 4.649 7.958 1.00 1.00 C ATOM 76 OD1 ASP A 5 8.639 5.296 8.802 1.00 1.00 O ATOM 77 OD2 ASP A 5 8.475 3.728 7.281 1.00 1.00 O ATOM 0 H ASP A 5 5.170 6.570 5.452 1.00 1.00 H new ATOM 0 HA ASP A 5 6.586 7.183 7.948 1.00 1.00 H new ATOM 0 HB2 ASP A 5 6.025 4.928 8.603 1.00 1.00 H new ATOM 0 HB3 ASP A 5 6.178 4.315 6.968 1.00 1.00 H new ATOM 82 N THR A 6 8.132 5.807 5.503 1.00 1.00 N ATOM 83 CA THR A 6 9.223 5.840 4.472 1.00 1.00 C ATOM 84 C THR A 6 9.507 7.162 3.712 1.00 1.00 C ATOM 85 O THR A 6 10.239 7.992 4.217 1.00 1.00 O ATOM 86 CB THR A 6 8.915 4.699 3.464 1.00 1.00 C ATOM 87 OG1 THR A 6 7.661 5.066 2.898 1.00 1.00 O ATOM 88 CG2 THR A 6 8.687 3.336 4.168 1.00 1.00 C ATOM 0 H THR A 6 7.828 4.854 5.703 1.00 1.00 H new ATOM 0 HA THR A 6 10.148 5.721 5.036 1.00 1.00 H new ATOM 0 HB THR A 6 9.741 4.586 2.762 1.00 1.00 H new ATOM 0 HG1 THR A 6 7.672 4.887 1.935 1.00 1.00 H new ATOM 0 HG21 THR A 6 8.475 2.571 3.421 1.00 1.00 H new ATOM 0 HG22 THR A 6 9.582 3.060 4.726 1.00 1.00 H new ATOM 0 HG23 THR A 6 7.843 3.417 4.853 1.00 1.00 H new ATOM 96 N ILE A 7 8.954 7.342 2.523 1.00 1.00 N ATOM 97 CA ILE A 7 9.226 8.623 1.779 1.00 1.00 C ATOM 98 C ILE A 7 7.954 9.374 1.282 1.00 1.00 C ATOM 99 O ILE A 7 7.970 10.025 0.251 1.00 1.00 O ATOM 100 CB ILE A 7 10.148 8.264 0.600 1.00 1.00 C ATOM 101 CG1 ILE A 7 9.565 7.062 -0.180 1.00 1.00 C ATOM 102 CG2 ILE A 7 11.542 7.880 1.146 1.00 1.00 C ATOM 103 CD1 ILE A 7 10.025 7.157 -1.627 1.00 1.00 C ATOM 0 H ILE A 7 8.344 6.676 2.049 1.00 1.00 H new ATOM 0 HA ILE A 7 9.691 9.327 2.470 1.00 1.00 H new ATOM 0 HB ILE A 7 10.228 9.123 -0.067 1.00 1.00 H new ATOM 0 HG12 ILE A 7 9.900 6.124 0.263 1.00 1.00 H new ATOM 0 HG13 ILE A 7 8.476 7.068 -0.127 1.00 1.00 H new ATOM 0 HG21 ILE A 7 12.200 7.624 0.316 1.00 1.00 H new ATOM 0 HG22 ILE A 7 11.962 8.722 1.696 1.00 1.00 H new ATOM 0 HG23 ILE A 7 11.448 7.022 1.812 1.00 1.00 H new ATOM 0 HD11 ILE A 7 9.623 6.316 -2.193 1.00 1.00 H new ATOM 0 HD12 ILE A 7 9.668 8.091 -2.062 1.00 1.00 H new ATOM 0 HD13 ILE A 7 11.114 7.132 -1.665 1.00 1.00 H new ATOM 115 N PRO A 8 6.876 9.281 2.023 1.00 1.00 N ATOM 116 CA PRO A 8 5.538 9.833 1.655 1.00 1.00 C ATOM 117 C PRO A 8 5.565 11.360 1.794 1.00 1.00 C ATOM 118 O PRO A 8 4.989 11.927 2.702 1.00 1.00 O ATOM 119 CB PRO A 8 4.547 9.198 2.604 1.00 1.00 C ATOM 120 CG PRO A 8 5.425 9.072 3.872 1.00 1.00 C ATOM 121 CD PRO A 8 6.764 8.629 3.355 1.00 1.00 C ATOM 0 HA PRO A 8 5.262 9.613 0.624 1.00 1.00 H new ATOM 0 HB2 PRO A 8 3.668 9.822 2.767 1.00 1.00 H new ATOM 0 HB3 PRO A 8 4.190 8.232 2.247 1.00 1.00 H new ATOM 0 HG2 PRO A 8 5.498 10.022 4.401 1.00 1.00 H new ATOM 0 HG3 PRO A 8 5.010 8.348 4.573 1.00 1.00 H new ATOM 0 HD2 PRO A 8 7.570 8.940 4.020 1.00 1.00 H new ATOM 0 HD3 PRO A 8 6.820 7.544 3.273 1.00 1.00 H new ATOM 129 N LYS A 9 6.240 11.983 0.875 1.00 1.00 N ATOM 130 CA LYS A 9 6.378 13.484 0.864 1.00 1.00 C ATOM 131 C LYS A 9 5.079 14.336 0.710 1.00 1.00 C ATOM 132 O LYS A 9 5.102 15.375 0.076 1.00 1.00 O ATOM 133 CB LYS A 9 7.399 13.830 -0.276 1.00 1.00 C ATOM 134 CG LYS A 9 8.104 15.186 0.021 1.00 1.00 C ATOM 135 CD LYS A 9 9.316 15.392 -0.942 1.00 1.00 C ATOM 136 CE LYS A 9 9.842 16.868 -0.850 1.00 1.00 C ATOM 137 NZ LYS A 9 10.814 17.169 -1.959 1.00 1.00 N ATOM 0 H LYS A 9 6.718 11.513 0.106 1.00 1.00 H new ATOM 0 HA LYS A 9 6.711 13.764 1.863 1.00 1.00 H new ATOM 0 HB2 LYS A 9 8.142 13.037 -0.360 1.00 1.00 H new ATOM 0 HB3 LYS A 9 6.881 13.884 -1.233 1.00 1.00 H new ATOM 0 HG2 LYS A 9 7.395 16.005 -0.096 1.00 1.00 H new ATOM 0 HG3 LYS A 9 8.446 15.206 1.056 1.00 1.00 H new ATOM 0 HD2 LYS A 9 10.116 14.697 -0.685 1.00 1.00 H new ATOM 0 HD3 LYS A 9 9.017 15.169 -1.966 1.00 1.00 H new ATOM 0 HE2 LYS A 9 9.002 17.560 -0.901 1.00 1.00 H new ATOM 0 HE3 LYS A 9 10.326 17.025 0.114 1.00 1.00 H new ATOM 0 HZ1 LYS A 9 11.145 18.151 -1.873 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 11.626 16.523 -1.894 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 10.343 17.041 -2.877 1.00 1.00 H new ATOM 151 N SER A 10 3.981 13.902 1.280 1.00 1.00 N ATOM 152 CA SER A 10 2.711 14.684 1.168 1.00 1.00 C ATOM 153 C SER A 10 1.557 14.126 2.027 1.00 1.00 C ATOM 154 O SER A 10 1.400 14.462 3.186 1.00 1.00 O ATOM 155 CB SER A 10 2.283 14.724 -0.323 1.00 1.00 C ATOM 156 OG SER A 10 2.292 13.354 -0.693 1.00 1.00 O ATOM 0 H SER A 10 3.910 13.039 1.819 1.00 1.00 H new ATOM 0 HA SER A 10 2.914 15.684 1.551 1.00 1.00 H new ATOM 0 HB2 SER A 10 1.296 15.170 -0.448 1.00 1.00 H new ATOM 0 HB3 SER A 10 2.976 15.310 -0.927 1.00 1.00 H new ATOM 0 HG SER A 10 2.030 13.267 -1.633 1.00 1.00 H new ATOM 162 N ARG A 11 0.771 13.295 1.400 1.00 1.00 N ATOM 163 CA ARG A 11 -0.404 12.623 1.979 1.00 1.00 C ATOM 164 C ARG A 11 -0.559 11.205 1.395 1.00 1.00 C ATOM 165 O ARG A 11 -1.683 10.784 1.194 1.00 1.00 O ATOM 166 CB ARG A 11 -1.597 13.497 1.639 1.00 1.00 C ATOM 167 CG ARG A 11 -1.671 13.739 0.094 1.00 1.00 C ATOM 168 CD ARG A 11 -2.405 15.041 -0.269 1.00 1.00 C ATOM 169 NE ARG A 11 -2.086 16.102 0.740 1.00 1.00 N ATOM 170 CZ ARG A 11 -3.032 16.899 1.133 1.00 1.00 C ATOM 171 NH1 ARG A 11 -3.247 17.947 0.399 1.00 1.00 N ATOM 172 NH2 ARG A 11 -3.701 16.612 2.211 1.00 1.00 N ATOM 0 H ARG A 11 0.923 13.043 0.423 1.00 1.00 H new ATOM 0 HA ARG A 11 -0.308 12.501 3.058 1.00 1.00 H new ATOM 0 HB2 ARG A 11 -2.515 13.021 1.984 1.00 1.00 H new ATOM 0 HB3 ARG A 11 -1.518 14.451 2.160 1.00 1.00 H new ATOM 0 HG2 ARG A 11 -0.660 13.771 -0.313 1.00 1.00 H new ATOM 0 HG3 ARG A 11 -2.178 12.897 -0.377 1.00 1.00 H new ATOM 0 HD2 ARG A 11 -2.108 15.372 -1.264 1.00 1.00 H new ATOM 0 HD3 ARG A 11 -3.481 14.867 -0.299 1.00 1.00 H new ATOM 0 HE ARG A 11 -1.141 16.196 1.112 1.00 1.00 H new ATOM 0 HH11 ARG A 11 -2.685 18.108 -0.437 1.00 1.00 H new ATOM 0 HH12 ARG A 11 -3.978 18.610 0.658 1.00 1.00 H new ATOM 0 HH21 ARG A 11 -3.480 15.767 2.739 1.00 1.00 H new ATOM 0 HH22 ARG A 11 -4.446 17.232 2.529 1.00 1.00 H new ATOM 186 N CYS A 12 0.521 10.513 1.149 1.00 1.00 N ATOM 187 CA CYS A 12 0.372 9.137 0.569 1.00 1.00 C ATOM 188 C CYS A 12 0.463 8.131 1.694 1.00 1.00 C ATOM 189 O CYS A 12 1.300 8.292 2.558 1.00 1.00 O ATOM 190 CB CYS A 12 1.499 8.843 -0.474 1.00 1.00 C ATOM 191 SG CYS A 12 3.064 8.094 0.081 1.00 1.00 S ATOM 0 H CYS A 12 1.477 10.825 1.317 1.00 1.00 H new ATOM 0 HA CYS A 12 -0.591 9.068 0.062 1.00 1.00 H new ATOM 0 HB2 CYS A 12 1.076 8.188 -1.236 1.00 1.00 H new ATOM 0 HB3 CYS A 12 1.744 9.785 -0.964 1.00 1.00 H new ATOM 196 N THR A 13 -0.395 7.144 1.695 1.00 1.00 N ATOM 197 CA THR A 13 -0.364 6.120 2.760 1.00 1.00 C ATOM 198 C THR A 13 -0.943 4.805 2.243 1.00 1.00 C ATOM 199 O THR A 13 -1.734 4.797 1.317 1.00 1.00 O ATOM 200 CB THR A 13 -1.178 6.626 3.975 1.00 1.00 C ATOM 201 OG1 THR A 13 -2.399 5.898 4.044 1.00 1.00 O ATOM 202 CG2 THR A 13 -1.627 8.068 3.861 1.00 1.00 C ATOM 0 H THR A 13 -1.121 7.010 0.991 1.00 1.00 H new ATOM 0 HA THR A 13 0.667 5.943 3.065 1.00 1.00 H new ATOM 0 HB THR A 13 -0.515 6.506 4.832 1.00 1.00 H new ATOM 0 HG1 THR A 13 -2.638 5.749 4.983 1.00 1.00 H new ATOM 0 HG21 THR A 13 -2.191 8.345 4.752 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.754 8.715 3.768 1.00 1.00 H new ATOM 0 HG23 THR A 13 -2.260 8.184 2.981 1.00 1.00 H new ATOM 210 N ALA A 14 -0.558 3.734 2.874 1.00 1.00 N ATOM 211 CA ALA A 14 -1.084 2.417 2.431 1.00 1.00 C ATOM 212 C ALA A 14 -2.562 2.328 2.887 1.00 1.00 C ATOM 213 O ALA A 14 -3.276 1.387 2.590 1.00 1.00 O ATOM 214 CB ALA A 14 -0.252 1.313 3.094 1.00 1.00 C ATOM 0 H ALA A 14 0.087 3.712 3.664 1.00 1.00 H new ATOM 0 HA ALA A 14 -1.024 2.302 1.349 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.625 0.338 2.780 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.792 1.416 2.797 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.331 1.399 4.178 1.00 1.00 H new ATOM 220 N PHE A 15 -2.967 3.340 3.609 1.00 1.00 N ATOM 221 CA PHE A 15 -4.333 3.462 4.144 1.00 1.00 C ATOM 222 C PHE A 15 -5.146 4.266 3.133 1.00 1.00 C ATOM 223 O PHE A 15 -6.298 4.552 3.378 1.00 1.00 O ATOM 224 CB PHE A 15 -4.266 4.190 5.486 1.00 1.00 C ATOM 225 CG PHE A 15 -2.902 3.990 6.168 1.00 1.00 C ATOM 226 CD1 PHE A 15 -2.344 2.730 6.271 1.00 1.00 C ATOM 227 CD2 PHE A 15 -2.207 5.072 6.663 1.00 1.00 C ATOM 228 CE1 PHE A 15 -1.115 2.560 6.857 1.00 1.00 C ATOM 229 CE2 PHE A 15 -0.980 4.909 7.249 1.00 1.00 C ATOM 230 CZ PHE A 15 -0.424 3.650 7.350 1.00 1.00 C ATOM 0 H PHE A 15 -2.362 4.123 3.856 1.00 1.00 H new ATOM 0 HA PHE A 15 -4.798 2.488 4.300 1.00 1.00 H new ATOM 0 HB2 PHE A 15 -4.445 5.254 5.333 1.00 1.00 H new ATOM 0 HB3 PHE A 15 -5.058 3.824 6.140 1.00 1.00 H new ATOM 0 HD1 PHE A 15 -2.879 1.873 5.888 1.00 1.00 H new ATOM 0 HD2 PHE A 15 -2.635 6.061 6.588 1.00 1.00 H new ATOM 0 HE1 PHE A 15 -0.687 1.571 6.933 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -0.447 5.767 7.632 1.00 1.00 H new ATOM 0 HZ PHE A 15 0.544 3.518 7.811 1.00 1.00 H new ATOM 240 N GLN A 16 -4.502 4.654 2.054 1.00 1.00 N ATOM 241 CA GLN A 16 -5.174 5.431 0.962 1.00 1.00 C ATOM 242 C GLN A 16 -4.533 5.193 -0.427 1.00 1.00 C ATOM 243 O GLN A 16 -5.191 4.731 -1.335 1.00 1.00 O ATOM 244 CB GLN A 16 -5.140 6.958 1.256 1.00 1.00 C ATOM 245 CG GLN A 16 -4.621 7.208 2.661 1.00 1.00 C ATOM 246 CD GLN A 16 -4.799 8.647 3.122 1.00 1.00 C ATOM 247 OE1 GLN A 16 -4.508 9.002 4.248 1.00 1.00 O ATOM 248 NE2 GLN A 16 -5.279 9.502 2.278 1.00 1.00 N ATOM 0 H GLN A 16 -3.516 4.459 1.882 1.00 1.00 H new ATOM 0 HA GLN A 16 -6.202 5.071 0.939 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -4.502 7.462 0.530 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -6.140 7.379 1.149 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -5.138 6.545 3.355 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -3.563 6.949 2.701 1.00 1.00 H new ATOM 0 HE21 GLN A 16 -5.523 9.204 1.333 1.00 1.00 H new ATOM 0 HE22 GLN A 16 -5.413 10.474 2.557 1.00 1.00 H new ATOM 257 N CYS A 17 -3.260 5.522 -0.543 1.00 1.00 N ATOM 258 CA CYS A 17 -2.435 5.380 -1.813 1.00 1.00 C ATOM 259 C CYS A 17 -2.940 4.232 -2.644 1.00 1.00 C ATOM 260 O CYS A 17 -3.191 4.336 -3.831 1.00 1.00 O ATOM 261 CB CYS A 17 -0.872 5.077 -1.559 1.00 1.00 C ATOM 262 SG CYS A 17 0.321 5.647 -2.821 1.00 1.00 S ATOM 0 H CYS A 17 -2.725 5.906 0.235 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.538 6.345 -2.308 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.594 5.528 -0.607 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.753 3.999 -1.448 1.00 1.00 H new ATOM 267 N LYS A 18 -3.052 3.151 -1.929 1.00 1.00 N ATOM 268 CA LYS A 18 -3.527 1.891 -2.549 1.00 1.00 C ATOM 269 C LYS A 18 -3.765 0.786 -1.520 1.00 1.00 C ATOM 270 O LYS A 18 -2.953 -0.112 -1.386 1.00 1.00 O ATOM 271 CB LYS A 18 -2.472 1.451 -3.585 1.00 1.00 C ATOM 272 CG LYS A 18 -2.897 0.136 -4.322 1.00 1.00 C ATOM 273 CD LYS A 18 -4.249 0.320 -5.091 1.00 1.00 C ATOM 274 CE LYS A 18 -3.967 0.736 -6.518 1.00 1.00 C ATOM 275 NZ LYS A 18 -3.392 -0.435 -7.250 1.00 1.00 N ATOM 0 H LYS A 18 -2.833 3.088 -0.935 1.00 1.00 H new ATOM 0 HA LYS A 18 -4.491 2.071 -3.026 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -2.326 2.247 -4.316 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -1.515 1.296 -3.087 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -2.116 -0.158 -5.023 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -2.996 -0.672 -3.598 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -4.816 -0.611 -5.078 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -4.861 1.074 -4.596 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -4.884 1.072 -7.002 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -3.270 1.574 -6.537 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -3.652 -0.378 -8.255 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -2.356 -0.426 -7.160 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -3.767 -1.316 -6.845 1.00 1.00 H new ATOM 289 N HIS A 19 -4.856 0.889 -0.819 1.00 1.00 N ATOM 290 CA HIS A 19 -5.240 -0.111 0.221 1.00 1.00 C ATOM 291 C HIS A 19 -4.750 -1.568 -0.017 1.00 1.00 C ATOM 292 O HIS A 19 -3.747 -2.012 0.526 1.00 1.00 O ATOM 293 CB HIS A 19 -6.767 -0.039 0.299 1.00 1.00 C ATOM 294 CG HIS A 19 -7.188 1.280 0.927 1.00 1.00 C ATOM 295 ND1 HIS A 19 -7.471 2.472 0.304 1.00 1.00 N flip ATOM 296 CD2 HIS A 19 -7.330 1.389 2.209 1.00 1.00 C flip ATOM 297 CE1 HIS A 19 -7.797 3.340 1.221 1.00 1.00 C flip ATOM 298 NE2 HIS A 19 -7.692 2.633 2.317 1.00 1.00 N flip ATOM 0 H HIS A 19 -5.524 1.653 -0.926 1.00 1.00 H new ATOM 0 HA HIS A 19 -4.742 0.146 1.156 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -7.196 -0.131 -0.699 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -7.150 -0.872 0.889 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -7.187 0.647 2.981 1.00 1.00 H new ATOM 0 HE1 HIS A 19 -8.081 4.376 1.106 1.00 1.00 H new ATOM 0 HE2 HIS A 19 -7.888 3.046 3.229 1.00 1.00 H new ATOM 306 N SER A 20 -5.472 -2.282 -0.841 1.00 1.00 N ATOM 307 CA SER A 20 -5.117 -3.697 -1.149 1.00 1.00 C ATOM 308 C SER A 20 -3.945 -3.927 -2.119 1.00 1.00 C ATOM 309 O SER A 20 -4.037 -4.493 -3.195 1.00 1.00 O ATOM 310 CB SER A 20 -6.392 -4.384 -1.690 1.00 1.00 C ATOM 311 OG SER A 20 -7.491 -3.536 -1.333 1.00 1.00 O ATOM 0 H SER A 20 -6.304 -1.938 -1.320 1.00 1.00 H new ATOM 0 HA SER A 20 -4.754 -4.126 -0.215 1.00 1.00 H new ATOM 0 HB2 SER A 20 -6.335 -4.512 -2.771 1.00 1.00 H new ATOM 0 HB3 SER A 20 -6.511 -5.377 -1.257 1.00 1.00 H new ATOM 0 HG SER A 20 -8.327 -3.930 -1.658 1.00 1.00 H new ATOM 317 N ALA A 21 -2.834 -3.438 -1.666 1.00 1.00 N ATOM 318 CA ALA A 21 -1.563 -3.560 -2.428 1.00 1.00 C ATOM 319 C ALA A 21 -0.420 -3.146 -1.564 1.00 1.00 C ATOM 320 O ALA A 21 0.698 -3.312 -2.002 1.00 1.00 O ATOM 321 CB ALA A 21 -1.566 -2.674 -3.665 1.00 1.00 C ATOM 0 H ALA A 21 -2.748 -2.946 -0.777 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.463 -4.601 -2.736 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -0.622 -2.789 -4.197 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -2.389 -2.964 -4.319 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -1.690 -1.633 -3.367 1.00 1.00 H new ATOM 327 N LYS A 22 -0.659 -2.626 -0.388 1.00 1.00 N ATOM 328 CA LYS A 22 0.532 -2.236 0.422 1.00 1.00 C ATOM 329 C LYS A 22 1.532 -3.401 0.429 1.00 1.00 C ATOM 330 O LYS A 22 2.668 -3.238 0.045 1.00 1.00 O ATOM 331 CB LYS A 22 0.061 -1.854 1.873 1.00 1.00 C ATOM 332 CG LYS A 22 -0.771 -2.947 2.609 1.00 1.00 C ATOM 333 CD LYS A 22 -1.182 -2.375 3.999 1.00 1.00 C ATOM 334 CE LYS A 22 -2.106 -3.344 4.798 1.00 1.00 C ATOM 335 NZ LYS A 22 -1.739 -3.360 6.261 1.00 1.00 N ATOM 0 H LYS A 22 -1.575 -2.461 0.030 1.00 1.00 H new ATOM 0 HA LYS A 22 1.031 -1.367 -0.008 1.00 1.00 H new ATOM 0 HB2 LYS A 22 0.940 -1.623 2.474 1.00 1.00 H new ATOM 0 HB3 LYS A 22 -0.535 -0.943 1.816 1.00 1.00 H new ATOM 0 HG2 LYS A 22 -1.655 -3.211 2.028 1.00 1.00 H new ATOM 0 HG3 LYS A 22 -0.184 -3.858 2.729 1.00 1.00 H new ATOM 0 HD2 LYS A 22 -0.285 -2.171 4.583 1.00 1.00 H new ATOM 0 HD3 LYS A 22 -1.695 -1.423 3.859 1.00 1.00 H new ATOM 0 HE2 LYS A 22 -3.146 -3.037 4.684 1.00 1.00 H new ATOM 0 HE3 LYS A 22 -2.024 -4.351 4.388 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 -2.369 -4.013 6.770 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 -0.754 -3.676 6.368 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 -1.841 -2.403 6.655 1.00 1.00 H new ATOM 349 N TYR A 23 1.039 -4.539 0.824 1.00 1.00 N ATOM 350 CA TYR A 23 1.841 -5.806 0.907 1.00 1.00 C ATOM 351 C TYR A 23 2.438 -6.242 -0.451 1.00 1.00 C ATOM 352 O TYR A 23 3.167 -7.210 -0.536 1.00 1.00 O ATOM 353 CB TYR A 23 0.911 -6.909 1.463 1.00 1.00 C ATOM 354 CG TYR A 23 -0.455 -6.869 0.742 1.00 1.00 C ATOM 355 CD1 TYR A 23 -1.473 -6.067 1.222 1.00 1.00 C ATOM 356 CD2 TYR A 23 -0.689 -7.626 -0.390 1.00 1.00 C ATOM 357 CE1 TYR A 23 -2.691 -6.013 0.594 1.00 1.00 C ATOM 358 CE2 TYR A 23 -1.917 -7.571 -1.019 1.00 1.00 C ATOM 359 CZ TYR A 23 -2.923 -6.763 -0.532 1.00 1.00 C ATOM 360 OH TYR A 23 -4.149 -6.690 -1.156 1.00 1.00 O ATOM 0 H TYR A 23 0.066 -4.654 1.108 1.00 1.00 H new ATOM 0 HA TYR A 23 2.695 -5.633 1.561 1.00 1.00 H new ATOM 0 HB2 TYR A 23 1.373 -7.887 1.328 1.00 1.00 H new ATOM 0 HB3 TYR A 23 0.769 -6.769 2.535 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -1.306 -5.472 2.108 1.00 1.00 H new ATOM 0 HD2 TYR A 23 0.090 -8.262 -0.784 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -3.471 -5.378 0.987 1.00 1.00 H new ATOM 0 HE2 TYR A 23 -2.092 -8.167 -1.902 1.00 1.00 H new ATOM 0 HH TYR A 23 -4.153 -7.280 -1.939 1.00 1.00 H new ATOM 370 N ARG A 24 2.095 -5.509 -1.469 1.00 1.00 N ATOM 371 CA ARG A 24 2.573 -5.772 -2.841 1.00 1.00 C ATOM 372 C ARG A 24 3.630 -4.770 -3.247 1.00 1.00 C ATOM 373 O ARG A 24 4.596 -5.167 -3.869 1.00 1.00 O ATOM 374 CB ARG A 24 1.379 -5.702 -3.762 1.00 1.00 C ATOM 375 CG ARG A 24 0.773 -7.114 -3.861 1.00 1.00 C ATOM 376 CD ARG A 24 -0.702 -7.040 -4.259 1.00 1.00 C ATOM 377 NE ARG A 24 -0.901 -5.872 -5.173 1.00 1.00 N ATOM 378 CZ ARG A 24 -0.863 -6.071 -6.444 1.00 1.00 C ATOM 379 NH1 ARG A 24 0.303 -5.995 -7.008 1.00 1.00 N ATOM 380 NH2 ARG A 24 -1.982 -6.329 -7.042 1.00 1.00 N ATOM 0 H ARG A 24 1.474 -4.703 -1.396 1.00 1.00 H new ATOM 0 HA ARG A 24 3.035 -6.758 -2.897 1.00 1.00 H new ATOM 0 HB2 ARG A 24 0.642 -4.997 -3.378 1.00 1.00 H new ATOM 0 HB3 ARG A 24 1.678 -5.345 -4.748 1.00 1.00 H new ATOM 0 HG2 ARG A 24 1.324 -7.702 -4.595 1.00 1.00 H new ATOM 0 HG3 ARG A 24 0.872 -7.626 -2.904 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -1.005 -7.962 -4.755 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -1.327 -6.935 -3.372 1.00 1.00 H new ATOM 0 HE ARG A 24 -1.063 -4.938 -4.797 1.00 1.00 H new ATOM 0 HH11 ARG A 24 1.129 -5.787 -6.446 1.00 1.00 H new ATOM 0 HH12 ARG A 24 0.394 -6.144 -8.013 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -2.849 -6.368 -6.506 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -1.996 -6.493 -8.049 1.00 1.00 H new ATOM 394 N LEU A 25 3.444 -3.515 -2.923 1.00 1.00 N ATOM 395 CA LEU A 25 4.495 -2.551 -3.311 1.00 1.00 C ATOM 396 C LEU A 25 5.348 -2.576 -2.050 1.00 1.00 C ATOM 397 O LEU A 25 6.481 -3.003 -2.089 1.00 1.00 O ATOM 398 CB LEU A 25 3.924 -1.137 -3.568 1.00 1.00 C ATOM 399 CG LEU A 25 2.413 -1.023 -3.842 1.00 1.00 C ATOM 400 CD1 LEU A 25 1.803 -2.176 -4.672 1.00 1.00 C ATOM 401 CD2 LEU A 25 1.760 -0.832 -2.502 1.00 1.00 C ATOM 0 H LEU A 25 2.639 -3.134 -2.425 1.00 1.00 H new ATOM 0 HA LEU A 25 5.016 -2.797 -4.236 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.157 -0.517 -2.702 1.00 1.00 H new ATOM 0 HB3 LEU A 25 4.454 -0.709 -4.419 1.00 1.00 H new ATOM 0 HG LEU A 25 2.226 -0.172 -4.497 1.00 1.00 H new ATOM 0 HD11 LEU A 25 0.736 -2.001 -4.809 1.00 1.00 H new ATOM 0 HD12 LEU A 25 2.291 -2.221 -5.646 1.00 1.00 H new ATOM 0 HD13 LEU A 25 1.951 -3.120 -4.148 1.00 1.00 H new ATOM 0 HD21 LEU A 25 0.681 -0.744 -2.632 1.00 1.00 H new ATOM 0 HD22 LEU A 25 1.980 -1.688 -1.865 1.00 1.00 H new ATOM 0 HD23 LEU A 25 2.144 0.075 -2.036 1.00 1.00 H new ATOM 413 N SER A 26 4.743 -2.110 -0.997 1.00 1.00 N ATOM 414 CA SER A 26 5.370 -2.045 0.349 1.00 1.00 C ATOM 415 C SER A 26 4.355 -1.387 1.275 1.00 1.00 C ATOM 416 O SER A 26 3.914 -1.944 2.256 1.00 1.00 O ATOM 417 CB SER A 26 6.677 -1.204 0.329 1.00 1.00 C ATOM 418 OG SER A 26 7.688 -2.198 0.236 1.00 1.00 O ATOM 0 H SER A 26 3.788 -1.753 -1.018 1.00 1.00 H new ATOM 0 HA SER A 26 5.637 -3.047 0.684 1.00 1.00 H new ATOM 0 HB2 SER A 26 6.704 -0.519 -0.518 1.00 1.00 H new ATOM 0 HB3 SER A 26 6.784 -0.601 1.231 1.00 1.00 H new ATOM 0 HG SER A 26 7.547 -2.734 -0.572 1.00 1.00 H new ATOM 424 N PHE A 27 4.019 -0.187 0.877 1.00 1.00 N ATOM 425 CA PHE A 27 3.059 0.678 1.612 1.00 1.00 C ATOM 426 C PHE A 27 2.427 1.736 0.693 1.00 1.00 C ATOM 427 O PHE A 27 1.238 1.739 0.445 1.00 1.00 O ATOM 428 CB PHE A 27 3.792 1.402 2.734 1.00 1.00 C ATOM 429 CG PHE A 27 4.226 0.411 3.815 1.00 1.00 C ATOM 430 CD1 PHE A 27 3.307 -0.125 4.692 1.00 1.00 C ATOM 431 CD2 PHE A 27 5.552 0.036 3.908 1.00 1.00 C ATOM 432 CE1 PHE A 27 3.714 -1.031 5.646 1.00 1.00 C ATOM 433 CE2 PHE A 27 5.958 -0.867 4.859 1.00 1.00 C ATOM 434 CZ PHE A 27 5.040 -1.403 5.732 1.00 1.00 C ATOM 0 H PHE A 27 4.392 0.244 0.031 1.00 1.00 H new ATOM 0 HA PHE A 27 2.270 0.037 2.004 1.00 1.00 H new ATOM 0 HB2 PHE A 27 4.665 1.918 2.333 1.00 1.00 H new ATOM 0 HB3 PHE A 27 3.144 2.163 3.169 1.00 1.00 H new ATOM 0 HD1 PHE A 27 2.269 0.165 4.631 1.00 1.00 H new ATOM 0 HD2 PHE A 27 6.276 0.457 3.226 1.00 1.00 H new ATOM 0 HE1 PHE A 27 2.992 -1.452 6.330 1.00 1.00 H new ATOM 0 HE2 PHE A 27 6.997 -1.156 4.922 1.00 1.00 H new ATOM 0 HZ PHE A 27 5.356 -2.113 6.482 1.00 1.00 H new ATOM 444 N CYS A 28 3.301 2.590 0.229 1.00 1.00 N ATOM 445 CA CYS A 28 2.936 3.719 -0.679 1.00 1.00 C ATOM 446 C CYS A 28 3.385 3.324 -2.106 1.00 1.00 C ATOM 447 O CYS A 28 4.296 2.535 -2.266 1.00 1.00 O ATOM 448 CB CYS A 28 3.672 5.021 -0.142 1.00 1.00 C ATOM 449 SG CYS A 28 2.709 6.237 0.810 1.00 1.00 S ATOM 0 H CYS A 28 4.295 2.548 0.452 1.00 1.00 H new ATOM 0 HA CYS A 28 1.866 3.925 -0.704 1.00 1.00 H new ATOM 0 HB2 CYS A 28 4.505 4.697 0.482 1.00 1.00 H new ATOM 0 HB3 CYS A 28 4.100 5.537 -1.001 1.00 1.00 H new ATOM 454 N ARG A 29 2.712 3.891 -3.075 1.00 1.00 N ATOM 455 CA ARG A 29 2.959 3.667 -4.542 1.00 1.00 C ATOM 456 C ARG A 29 2.026 4.517 -5.457 1.00 1.00 C ATOM 457 O ARG A 29 2.363 5.614 -5.827 1.00 1.00 O ATOM 458 CB ARG A 29 2.768 2.164 -4.838 1.00 1.00 C ATOM 459 CG ARG A 29 3.700 1.767 -5.990 1.00 1.00 C ATOM 460 CD ARG A 29 3.089 2.014 -7.360 1.00 1.00 C ATOM 461 NE ARG A 29 1.994 1.020 -7.535 1.00 1.00 N ATOM 462 CZ ARG A 29 2.069 0.177 -8.523 1.00 1.00 C ATOM 463 NH1 ARG A 29 1.702 0.596 -9.702 1.00 1.00 N ATOM 464 NH2 ARG A 29 2.512 -1.016 -8.253 1.00 1.00 N ATOM 0 H ARG A 29 1.949 4.545 -2.898 1.00 1.00 H new ATOM 0 HA ARG A 29 3.976 3.988 -4.767 1.00 1.00 H new ATOM 0 HB2 ARG A 29 2.992 1.573 -3.950 1.00 1.00 H new ATOM 0 HB3 ARG A 29 1.731 1.960 -5.104 1.00 1.00 H new ATOM 0 HG2 ARG A 29 4.631 2.328 -5.907 1.00 1.00 H new ATOM 0 HG3 ARG A 29 3.955 0.711 -5.897 1.00 1.00 H new ATOM 0 HD2 ARG A 29 2.702 3.030 -7.432 1.00 1.00 H new ATOM 0 HD3 ARG A 29 3.840 1.903 -8.143 1.00 1.00 H new ATOM 0 HE ARG A 29 1.201 1.001 -6.893 1.00 1.00 H new ATOM 0 HH11 ARG A 29 1.371 1.553 -9.823 1.00 1.00 H new ATOM 0 HH12 ARG A 29 1.746 -0.034 -10.503 1.00 1.00 H new ATOM 0 HH21 ARG A 29 2.783 -1.256 -7.299 1.00 1.00 H new ATOM 0 HH22 ARG A 29 2.589 -1.712 -8.995 1.00 1.00 H new ATOM 478 N LYS A 30 0.875 4.008 -5.810 1.00 1.00 N ATOM 479 CA LYS A 30 -0.132 4.703 -6.690 1.00 1.00 C ATOM 480 C LYS A 30 -0.199 6.256 -6.637 1.00 1.00 C ATOM 481 O LYS A 30 -0.200 6.942 -7.641 1.00 1.00 O ATOM 482 CB LYS A 30 -1.510 4.108 -6.319 1.00 1.00 C ATOM 483 CG LYS A 30 -2.544 3.997 -7.486 1.00 1.00 C ATOM 484 CD LYS A 30 -2.426 5.128 -8.537 1.00 1.00 C ATOM 485 CE LYS A 30 -3.036 6.508 -8.109 1.00 1.00 C ATOM 486 NZ LYS A 30 -3.482 6.526 -6.679 1.00 1.00 N ATOM 0 H LYS A 30 0.570 3.083 -5.508 1.00 1.00 H new ATOM 0 HA LYS A 30 0.186 4.521 -7.716 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -1.354 3.113 -5.902 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -1.947 4.719 -5.529 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -2.414 3.036 -7.984 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -3.551 4.006 -7.069 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -1.372 5.273 -8.773 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -2.916 4.802 -9.454 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -2.294 7.292 -8.264 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -3.884 6.741 -8.753 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -4.304 7.156 -6.580 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -3.746 5.564 -6.385 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -2.707 6.871 -6.078 1.00 1.00 H new ATOM 500 N THR A 31 -0.271 6.715 -5.425 1.00 1.00 N ATOM 501 CA THR A 31 -0.360 8.166 -5.018 1.00 1.00 C ATOM 502 C THR A 31 0.979 8.674 -4.470 1.00 1.00 C ATOM 503 O THR A 31 1.176 9.831 -4.151 1.00 1.00 O ATOM 504 CB THR A 31 -1.411 8.214 -3.952 1.00 1.00 C ATOM 505 OG1 THR A 31 -2.582 7.617 -4.503 1.00 1.00 O ATOM 506 CG2 THR A 31 -1.838 9.617 -3.561 1.00 1.00 C ATOM 0 H THR A 31 -0.272 6.090 -4.619 1.00 1.00 H new ATOM 0 HA THR A 31 -0.605 8.802 -5.869 1.00 1.00 H new ATOM 0 HB THR A 31 -0.992 7.720 -3.075 1.00 1.00 H new ATOM 0 HG1 THR A 31 -3.340 7.767 -3.900 1.00 1.00 H new ATOM 0 HG21 THR A 31 -2.601 9.562 -2.784 1.00 1.00 H new ATOM 0 HG22 THR A 31 -0.976 10.168 -3.185 1.00 1.00 H new ATOM 0 HG23 THR A 31 -2.244 10.130 -4.433 1.00 1.00 H new ATOM 514 N CYS A 32 1.837 7.725 -4.395 1.00 1.00 N ATOM 515 CA CYS A 32 3.206 7.907 -3.895 1.00 1.00 C ATOM 516 C CYS A 32 4.277 8.038 -4.988 1.00 1.00 C ATOM 517 O CYS A 32 4.049 7.814 -6.158 1.00 1.00 O ATOM 518 CB CYS A 32 3.358 6.718 -2.971 1.00 1.00 C ATOM 519 SG CYS A 32 1.971 6.307 -1.869 1.00 1.00 S ATOM 0 H CYS A 32 1.631 6.767 -4.679 1.00 1.00 H new ATOM 0 HA CYS A 32 3.361 8.858 -3.385 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.566 5.842 -3.586 1.00 1.00 H new ATOM 0 HB3 CYS A 32 4.238 6.888 -2.350 1.00 1.00 H new ATOM 524 N GLY A 33 5.451 8.421 -4.554 1.00 1.00 N ATOM 525 CA GLY A 33 6.601 8.598 -5.503 1.00 1.00 C ATOM 526 C GLY A 33 7.705 7.633 -5.128 1.00 1.00 C ATOM 527 O GLY A 33 8.877 7.935 -5.218 1.00 1.00 O ATOM 0 H GLY A 33 5.667 8.621 -3.577 1.00 1.00 H new ATOM 0 HA2 GLY A 33 6.275 8.417 -6.527 1.00 1.00 H new ATOM 0 HA3 GLY A 33 6.968 9.624 -5.462 1.00 1.00 H new ATOM 531 N THR A 34 7.265 6.482 -4.706 1.00 1.00 N ATOM 532 CA THR A 34 8.235 5.417 -4.292 1.00 1.00 C ATOM 533 C THR A 34 8.336 4.204 -5.224 1.00 1.00 C ATOM 534 O THR A 34 9.429 3.856 -5.627 1.00 1.00 O ATOM 535 CB THR A 34 7.838 4.979 -2.857 1.00 1.00 C ATOM 536 OG1 THR A 34 8.821 4.059 -2.407 1.00 1.00 O ATOM 537 CG2 THR A 34 6.548 4.175 -2.760 1.00 1.00 C ATOM 0 H THR A 34 6.280 6.228 -4.628 1.00 1.00 H new ATOM 0 HA THR A 34 9.234 5.850 -4.340 1.00 1.00 H new ATOM 0 HB THR A 34 7.733 5.906 -2.293 1.00 1.00 H new ATOM 0 HG1 THR A 34 8.600 3.762 -1.499 1.00 1.00 H new ATOM 0 HG21 THR A 34 6.358 3.917 -1.718 1.00 1.00 H new ATOM 0 HG22 THR A 34 5.719 4.770 -3.144 1.00 1.00 H new ATOM 0 HG23 THR A 34 6.643 3.262 -3.348 1.00 1.00 H new HETATM 545 N ABA A 35 7.224 3.600 -5.520 1.00 1.00 N HETATM 546 CA ABA A 35 7.209 2.400 -6.421 1.00 1.00 C HETATM 547 C ABA A 35 6.264 2.641 -7.620 1.00 1.00 C HETATM 548 O ABA A 35 6.151 1.738 -8.434 1.00 1.00 O HETATM 549 CB ABA A 35 6.743 1.170 -5.577 1.00 1.00 C HETATM 550 CG ABA A 35 7.923 0.498 -4.861 1.00 1.00 C HETATM 551 OXT ABA A 35 5.688 3.716 -7.665 1.00 1.00 O HETATM 0 HG3 ABA A 35 8.398 1.215 -4.191 1.00 1.00 H new HETATM 0 HG2 ABA A 35 8.648 0.155 -5.599 1.00 1.00 H new HETATM 0 HG1 ABA A 35 7.561 -0.353 -4.284 1.00 1.00 H new HETATM 0 HB3 ABA A 35 6.251 0.447 -6.227 1.00 1.00 H new HETATM 0 HB2 ABA A 35 6.005 1.491 -4.842 1.00 1.00 H new HETATM 0 HA ABA A 35 8.204 2.214 -6.824 1.00 1.00 H new TER 559 ABA A 35