USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 232 hydrogens (0 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 26 HIS HE2 : A 26 HIS NE2 : A 36 ZNZN :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 36 ZNZN :(H bumps) USER MOD Set 1.1: A 19 THR OG1 : rot 180:sc= -0.0634 USER MOD Set 1.2: A 22 ASN : amide:sc= 0.508 K(o=0.44,f=-4.7!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.712 USER MOD Single : A 5 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0388) USER MOD Single : A 15 SER OG : rot 89:sc= 1.41 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.138 USER MOD Single : A 20 LYS NZ :NH3+ -169:sc= -0.0127 (180deg=-0.126) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -43:sc= 0.906 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.445 -7.632 11.375 1.00 0.00 N ATOM 2 CA GLY A 1 -10.894 -8.132 10.094 1.00 0.00 C ATOM 3 C GLY A 1 -11.330 -7.304 8.902 1.00 0.00 C ATOM 4 O GLY A 1 -11.832 -7.851 7.917 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.114 -8.236 12.154 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.124 -6.655 11.533 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.484 -7.653 11.338 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.805 -8.135 10.149 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.209 -9.165 9.947 1.00 0.00 H new ATOM 10 N SER A 2 -11.149 -5.986 8.987 1.00 0.00 N ATOM 11 CA SER A 2 -11.530 -5.083 7.903 1.00 0.00 C ATOM 12 C SER A 2 -10.829 -5.471 6.602 1.00 0.00 C ATOM 13 O SER A 2 -9.615 -5.687 6.581 1.00 0.00 O ATOM 14 CB SER A 2 -11.177 -3.639 8.275 1.00 0.00 C ATOM 15 OG SER A 2 -11.856 -3.231 9.452 1.00 0.00 O ATOM 0 H SER A 2 -10.740 -5.520 9.797 1.00 0.00 H new ATOM 0 HA SER A 2 -12.607 -5.163 7.752 1.00 0.00 H new ATOM 0 HB2 SER A 2 -10.101 -3.552 8.424 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.439 -2.974 7.452 1.00 0.00 H new ATOM 0 HG SER A 2 -11.611 -2.307 9.667 1.00 0.00 H new ATOM 20 N SER A 3 -11.615 -5.620 5.542 1.00 0.00 N ATOM 21 CA SER A 3 -11.101 -6.059 4.257 1.00 0.00 C ATOM 22 C SER A 3 -12.214 -5.998 3.209 1.00 0.00 C ATOM 23 O SER A 3 -13.346 -6.410 3.475 1.00 0.00 O ATOM 24 CB SER A 3 -10.560 -7.489 4.380 1.00 0.00 C ATOM 25 OG SER A 3 -9.950 -7.922 3.182 1.00 0.00 O ATOM 0 H SER A 3 -12.619 -5.441 5.552 1.00 0.00 H new ATOM 0 HA SER A 3 -10.289 -5.402 3.945 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.837 -7.536 5.194 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.375 -8.165 4.639 1.00 0.00 H new ATOM 0 HG SER A 3 -9.615 -8.836 3.297 1.00 0.00 H new ATOM 30 N GLY A 4 -11.892 -5.492 2.026 1.00 0.00 N ATOM 31 CA GLY A 4 -12.880 -5.409 0.961 1.00 0.00 C ATOM 32 C GLY A 4 -13.007 -4.011 0.377 1.00 0.00 C ATOM 33 O GLY A 4 -12.789 -3.819 -0.821 1.00 0.00 O ATOM 0 H GLY A 4 -10.967 -5.137 1.782 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.610 -6.105 0.167 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.849 -5.725 1.346 1.00 0.00 H new ATOM 37 N LYS A 5 -13.297 -3.029 1.228 1.00 0.00 N ATOM 38 CA LYS A 5 -13.372 -1.630 0.798 1.00 0.00 C ATOM 39 C LYS A 5 -11.976 -1.093 0.497 1.00 0.00 C ATOM 40 O LYS A 5 -10.990 -1.625 1.002 1.00 0.00 O ATOM 41 CB LYS A 5 -14.075 -0.755 1.844 1.00 0.00 C ATOM 42 CG LYS A 5 -13.472 -0.824 3.237 1.00 0.00 C ATOM 43 CD LYS A 5 -14.145 0.166 4.177 1.00 0.00 C ATOM 44 CE LYS A 5 -15.648 -0.058 4.266 1.00 0.00 C ATOM 45 NZ LYS A 5 -15.986 -1.400 4.800 1.00 0.00 N ATOM 0 H LYS A 5 -13.484 -3.174 2.220 1.00 0.00 H new ATOM 0 HA LYS A 5 -13.968 -1.592 -0.114 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -14.055 0.281 1.505 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -15.122 -1.051 1.901 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -13.577 -1.834 3.632 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -12.404 -0.612 3.185 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -13.706 0.077 5.171 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -13.950 1.182 3.833 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -16.090 0.707 4.905 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -16.090 0.059 3.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -17.016 -1.476 4.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -15.662 -2.130 4.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -15.518 -1.536 5.719 1.00 0.00 H new ATOM 55 N ARG A 6 -11.875 -0.160 -0.449 1.00 0.00 N ATOM 56 CA ARG A 6 -10.562 0.270 -0.933 1.00 0.00 C ATOM 57 C ARG A 6 -10.001 1.581 -0.330 1.00 0.00 C ATOM 58 O ARG A 6 -9.205 2.233 -1.005 1.00 0.00 O ATOM 59 CB ARG A 6 -10.609 0.445 -2.449 1.00 0.00 C ATOM 60 CG ARG A 6 -11.097 -0.779 -3.195 1.00 0.00 C ATOM 61 CD ARG A 6 -10.998 -0.585 -4.698 1.00 0.00 C ATOM 62 NE ARG A 6 -11.529 -1.728 -5.432 1.00 0.00 N ATOM 63 CZ ARG A 6 -11.445 -1.874 -6.751 1.00 0.00 C ATOM 64 NH1 ARG A 6 -10.788 -0.985 -7.491 1.00 0.00 N ATOM 65 NH2 ARG A 6 -12.009 -2.925 -7.325 1.00 0.00 N ATOM 0 H ARG A 6 -12.669 0.305 -0.889 1.00 0.00 H new ATOM 0 HA ARG A 6 -9.890 -0.524 -0.608 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -11.259 1.287 -2.687 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -9.612 0.702 -2.806 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -10.508 -1.647 -2.899 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -12.131 -0.987 -2.920 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -11.543 0.315 -4.984 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.956 -0.428 -4.976 1.00 0.00 H new ATOM 0 HE ARG A 6 -11.995 -2.463 -4.899 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.343 -0.182 -7.047 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.730 -1.107 -8.502 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -12.502 -3.613 -6.756 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.950 -3.047 -8.336 1.00 0.00 H new ATOM 76 N PRO A 7 -10.244 1.966 0.951 1.00 0.00 N ATOM 77 CA PRO A 7 -9.567 3.124 1.510 1.00 0.00 C ATOM 78 C PRO A 7 -8.169 2.744 1.989 1.00 0.00 C ATOM 79 O PRO A 7 -7.447 3.552 2.573 1.00 0.00 O ATOM 80 CB PRO A 7 -10.452 3.515 2.681 1.00 0.00 C ATOM 81 CG PRO A 7 -11.021 2.225 3.166 1.00 0.00 C ATOM 82 CD PRO A 7 -11.043 1.283 1.983 1.00 0.00 C ATOM 0 HA PRO A 7 -9.431 3.933 0.792 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.879 4.015 3.462 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.238 4.204 2.372 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -10.416 1.816 3.975 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -12.026 2.371 3.562 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -10.615 0.314 2.239 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -12.061 1.101 1.640 1.00 0.00 H new ATOM 87 N PHE A 8 -7.808 1.495 1.726 1.00 0.00 N ATOM 88 CA PHE A 8 -6.513 0.954 2.101 1.00 0.00 C ATOM 89 C PHE A 8 -5.477 1.465 1.118 1.00 0.00 C ATOM 90 O PHE A 8 -5.685 1.390 -0.091 1.00 0.00 O ATOM 91 CB PHE A 8 -6.532 -0.582 2.026 1.00 0.00 C ATOM 92 CG PHE A 8 -7.564 -1.285 2.878 1.00 0.00 C ATOM 93 CD1 PHE A 8 -8.607 -0.597 3.473 1.00 0.00 C ATOM 94 CD2 PHE A 8 -7.481 -2.654 3.074 1.00 0.00 C ATOM 95 CE1 PHE A 8 -9.547 -1.258 4.241 1.00 0.00 C ATOM 96 CE2 PHE A 8 -8.416 -3.321 3.838 1.00 0.00 C ATOM 97 CZ PHE A 8 -9.452 -2.623 4.423 1.00 0.00 C ATOM 0 H PHE A 8 -8.410 0.827 1.244 1.00 0.00 H new ATOM 0 HA PHE A 8 -6.278 1.263 3.120 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -6.692 -0.871 0.987 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.546 -0.950 2.311 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -8.688 0.471 3.335 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -6.672 -3.208 2.622 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -10.355 -0.707 4.698 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -8.337 -4.389 3.978 1.00 0.00 H new ATOM 0 HZ PHE A 8 -10.186 -3.142 5.021 1.00 0.00 H new ATOM 106 N VAL A 9 -4.383 2.007 1.615 1.00 0.00 N ATOM 107 CA VAL A 9 -3.371 2.545 0.740 1.00 0.00 C ATOM 108 C VAL A 9 -1.984 2.330 1.328 1.00 0.00 C ATOM 109 O VAL A 9 -1.782 2.425 2.546 1.00 0.00 O ATOM 110 CB VAL A 9 -3.614 4.042 0.487 1.00 0.00 C ATOM 111 CG1 VAL A 9 -3.235 4.895 1.687 1.00 0.00 C ATOM 112 CG2 VAL A 9 -2.899 4.507 -0.768 1.00 0.00 C ATOM 0 H VAL A 9 -4.177 2.084 2.611 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.430 2.017 -0.212 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.685 4.171 0.332 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.424 5.945 1.462 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.831 4.596 2.549 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.177 4.757 1.912 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -3.088 5.569 -0.922 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.827 4.342 -0.659 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.267 3.944 -1.626 1.00 0.00 H new ATOM 122 N CYS A 10 -1.057 1.960 0.466 1.00 0.00 N ATOM 123 CA CYS A 10 0.293 1.643 0.876 1.00 0.00 C ATOM 124 C CYS A 10 0.951 2.828 1.566 1.00 0.00 C ATOM 125 O CYS A 10 0.878 3.963 1.095 1.00 0.00 O ATOM 126 CB CYS A 10 1.099 1.229 -0.341 1.00 0.00 C ATOM 127 SG CYS A 10 2.843 0.845 -0.014 1.00 0.00 S ATOM 0 H CYS A 10 -1.220 1.871 -0.537 1.00 0.00 H new ATOM 0 HA CYS A 10 0.259 0.822 1.592 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.628 0.354 -0.789 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.051 2.030 -1.079 1.00 0.00 H new ATOM 131 N ARG A 11 1.590 2.544 2.684 1.00 0.00 N ATOM 132 CA ARG A 11 2.276 3.561 3.457 1.00 0.00 C ATOM 133 C ARG A 11 3.571 3.984 2.775 1.00 0.00 C ATOM 134 O ARG A 11 4.006 5.128 2.914 1.00 0.00 O ATOM 135 CB ARG A 11 2.541 3.063 4.879 1.00 0.00 C ATOM 136 CG ARG A 11 3.376 1.797 4.954 1.00 0.00 C ATOM 137 CD ARG A 11 3.531 1.341 6.392 1.00 0.00 C ATOM 138 NE ARG A 11 4.199 2.344 7.217 1.00 0.00 N ATOM 139 CZ ARG A 11 4.337 2.242 8.538 1.00 0.00 C ATOM 140 NH1 ARG A 11 3.784 1.227 9.189 1.00 0.00 N ATOM 141 NH2 ARG A 11 5.011 3.166 9.212 1.00 0.00 N ATOM 0 H ARG A 11 1.648 1.606 3.081 1.00 0.00 H new ATOM 0 HA ARG A 11 1.632 4.438 3.517 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.046 3.850 5.439 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.586 2.884 5.372 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.905 1.009 4.366 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.358 1.977 4.516 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.548 1.124 6.811 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.101 0.412 6.418 1.00 0.00 H new ATOM 0 HE ARG A 11 4.582 3.169 6.756 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.252 0.523 8.678 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.891 1.151 10.201 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.425 3.957 8.718 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.115 3.085 10.223 1.00 0.00 H new ATOM 152 N ILE A 12 4.214 3.048 2.082 1.00 0.00 N ATOM 153 CA ILE A 12 5.487 3.333 1.439 1.00 0.00 C ATOM 154 C ILE A 12 5.282 4.110 0.142 1.00 0.00 C ATOM 155 O ILE A 12 5.823 5.206 -0.015 1.00 0.00 O ATOM 156 CB ILE A 12 6.287 2.057 1.130 1.00 0.00 C ATOM 157 CG1 ILE A 12 6.474 1.198 2.388 1.00 0.00 C ATOM 158 CG2 ILE A 12 7.642 2.440 0.546 1.00 0.00 C ATOM 159 CD1 ILE A 12 7.274 1.872 3.480 1.00 0.00 C ATOM 0 H ILE A 12 3.876 2.094 1.954 1.00 0.00 H new ATOM 0 HA ILE A 12 6.056 3.934 2.148 1.00 0.00 H new ATOM 0 HB ILE A 12 5.729 1.464 0.405 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.493 0.931 2.782 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.970 0.268 2.110 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.212 1.537 0.326 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.495 3.009 -0.372 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.190 3.048 1.266 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.361 1.201 4.334 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.269 2.114 3.106 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.769 2.788 3.788 1.00 0.00 H new ATOM 170 N CYS A 13 4.398 3.622 -0.723 1.00 0.00 N ATOM 171 CA CYS A 13 4.036 4.383 -1.905 1.00 0.00 C ATOM 172 C CYS A 13 2.650 5.000 -1.713 1.00 0.00 C ATOM 173 O CYS A 13 2.418 5.693 -0.723 1.00 0.00 O ATOM 174 CB CYS A 13 4.166 3.558 -3.215 1.00 0.00 C ATOM 175 SG CYS A 13 3.048 2.123 -3.436 1.00 0.00 S ATOM 0 H CYS A 13 3.929 2.721 -0.628 1.00 0.00 H new ATOM 0 HA CYS A 13 4.751 5.196 -2.026 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.011 4.236 -4.054 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.192 3.197 -3.283 1.00 0.00 H new ATOM 179 N LEU A 14 1.737 4.713 -2.626 1.00 0.00 N ATOM 180 CA LEU A 14 0.360 5.197 -2.551 1.00 0.00 C ATOM 181 C LEU A 14 -0.543 4.340 -3.418 1.00 0.00 C ATOM 182 O LEU A 14 -1.497 4.828 -4.027 1.00 0.00 O ATOM 183 CB LEU A 14 0.242 6.667 -2.994 1.00 0.00 C ATOM 184 CG LEU A 14 0.749 7.711 -1.999 1.00 0.00 C ATOM 185 CD1 LEU A 14 0.659 9.106 -2.598 1.00 0.00 C ATOM 186 CD2 LEU A 14 -0.062 7.636 -0.712 1.00 0.00 C ATOM 0 H LEU A 14 1.926 4.136 -3.445 1.00 0.00 H new ATOM 0 HA LEU A 14 0.050 5.130 -1.508 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.790 6.789 -3.928 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.806 6.878 -3.209 1.00 0.00 H new ATOM 0 HG LEU A 14 1.794 7.501 -1.773 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.024 9.836 -1.876 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.267 9.154 -3.501 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.379 9.329 -2.847 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.304 8.382 -0.007 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.112 7.829 -0.932 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.041 6.643 -0.275 1.00 0.00 H new ATOM 197 N SER A 15 -0.293 3.045 -3.401 1.00 0.00 N ATOM 198 CA SER A 15 -1.145 2.109 -4.104 1.00 0.00 C ATOM 199 C SER A 15 -2.310 1.693 -3.206 1.00 0.00 C ATOM 200 O SER A 15 -2.095 1.214 -2.091 1.00 0.00 O ATOM 201 CB SER A 15 -0.324 0.894 -4.534 1.00 0.00 C ATOM 202 OG SER A 15 0.779 1.291 -5.333 1.00 0.00 O ATOM 0 H SER A 15 0.492 2.619 -2.909 1.00 0.00 H new ATOM 0 HA SER A 15 -1.555 2.583 -4.996 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.032 0.360 -3.653 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.954 0.202 -5.093 1.00 0.00 H new ATOM 0 HG SER A 15 1.546 1.488 -4.756 1.00 0.00 H new ATOM 207 N ALA A 16 -3.531 1.858 -3.693 1.00 0.00 N ATOM 208 CA ALA A 16 -4.714 1.468 -2.935 1.00 0.00 C ATOM 209 C ALA A 16 -5.087 0.018 -3.231 1.00 0.00 C ATOM 210 O ALA A 16 -5.056 -0.411 -4.386 1.00 0.00 O ATOM 211 CB ALA A 16 -5.881 2.400 -3.232 1.00 0.00 C ATOM 0 H ALA A 16 -3.730 2.259 -4.609 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.481 1.550 -1.873 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.752 2.088 -2.655 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.611 3.420 -2.959 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.117 2.360 -4.295 1.00 0.00 H new ATOM 217 N PHE A 17 -5.469 -0.727 -2.201 1.00 0.00 N ATOM 218 CA PHE A 17 -5.879 -2.117 -2.375 1.00 0.00 C ATOM 219 C PHE A 17 -7.156 -2.396 -1.599 1.00 0.00 C ATOM 220 O PHE A 17 -7.378 -1.827 -0.534 1.00 0.00 O ATOM 221 CB PHE A 17 -4.799 -3.114 -1.919 1.00 0.00 C ATOM 222 CG PHE A 17 -3.485 -3.006 -2.642 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.610 -1.967 -2.378 1.00 0.00 C ATOM 224 CD2 PHE A 17 -3.108 -3.974 -3.561 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.395 -1.886 -3.025 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.891 -3.899 -4.209 1.00 0.00 C ATOM 227 CZ PHE A 17 -1.035 -2.851 -3.941 1.00 0.00 C ATOM 0 H PHE A 17 -5.504 -0.394 -1.238 1.00 0.00 H new ATOM 0 HA PHE A 17 -6.044 -2.257 -3.443 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.622 -2.972 -0.853 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.184 -4.126 -2.046 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.882 -1.211 -1.657 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.775 -4.797 -3.772 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.725 -1.066 -2.814 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.610 -4.659 -4.924 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.084 -2.787 -4.448 1.00 0.00 H new ATOM 236 N THR A 18 -7.973 -3.293 -2.130 1.00 0.00 N ATOM 237 CA THR A 18 -9.215 -3.693 -1.483 1.00 0.00 C ATOM 238 C THR A 18 -8.961 -4.306 -0.113 1.00 0.00 C ATOM 239 O THR A 18 -9.746 -4.135 0.819 1.00 0.00 O ATOM 240 CB THR A 18 -9.963 -4.728 -2.339 1.00 0.00 C ATOM 241 OG1 THR A 18 -9.081 -5.812 -2.685 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.514 -4.104 -3.602 1.00 0.00 C ATOM 0 H THR A 18 -7.796 -3.763 -3.018 1.00 0.00 H new ATOM 0 HA THR A 18 -9.815 -2.790 -1.369 1.00 0.00 H new ATOM 0 HB THR A 18 -10.798 -5.106 -1.750 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.566 -6.467 -3.229 1.00 0.00 H new ATOM 0 HG21 THR A 18 -11.037 -4.863 -4.184 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.208 -3.305 -3.340 1.00 0.00 H new ATOM 0 HG23 THR A 18 -9.695 -3.694 -4.193 1.00 0.00 H new ATOM 250 N THR A 19 -7.970 -5.168 -0.053 1.00 0.00 N ATOM 251 CA THR A 19 -7.743 -5.963 1.129 1.00 0.00 C ATOM 252 C THR A 19 -6.372 -5.688 1.724 1.00 0.00 C ATOM 253 O THR A 19 -5.383 -5.553 0.995 1.00 0.00 O ATOM 254 CB THR A 19 -7.863 -7.466 0.813 1.00 0.00 C ATOM 255 OG1 THR A 19 -6.839 -7.855 -0.114 1.00 0.00 O ATOM 256 CG2 THR A 19 -9.229 -7.789 0.220 1.00 0.00 C ATOM 0 H THR A 19 -7.309 -5.335 -0.811 1.00 0.00 H new ATOM 0 HA THR A 19 -8.507 -5.684 1.854 1.00 0.00 H new ATOM 0 HB THR A 19 -7.745 -8.019 1.745 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.921 -8.812 -0.309 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.289 -8.856 0.005 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.008 -7.517 0.932 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.368 -7.225 -0.702 1.00 0.00 H new ATOM 264 N LYS A 20 -6.299 -5.768 3.048 1.00 0.00 N ATOM 265 CA LYS A 20 -5.027 -5.714 3.755 1.00 0.00 C ATOM 266 C LYS A 20 -4.121 -6.798 3.235 1.00 0.00 C ATOM 267 O LYS A 20 -2.899 -6.661 3.214 1.00 0.00 O ATOM 268 CB LYS A 20 -5.236 -5.918 5.248 1.00 0.00 C ATOM 269 CG LYS A 20 -6.000 -4.795 5.890 1.00 0.00 C ATOM 270 CD LYS A 20 -6.250 -5.052 7.365 1.00 0.00 C ATOM 271 CE LYS A 20 -7.037 -3.922 8.013 1.00 0.00 C ATOM 272 NZ LYS A 20 -6.299 -2.632 7.983 1.00 0.00 N ATOM 0 H LYS A 20 -7.112 -5.871 3.655 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.578 -4.735 3.590 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.771 -6.854 5.410 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.266 -6.016 5.736 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.445 -3.864 5.773 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.953 -4.665 5.377 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.795 -5.988 7.483 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.296 -5.172 7.879 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.991 -3.805 7.498 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.263 -4.185 9.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.782 -1.941 8.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.329 -2.779 8.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.269 -2.272 7.008 1.00 0.00 H new ATOM 282 N ALA A 21 -4.752 -7.898 2.874 1.00 0.00 N ATOM 283 CA ALA A 21 -4.057 -9.065 2.411 1.00 0.00 C ATOM 284 C ALA A 21 -3.182 -8.742 1.195 1.00 0.00 C ATOM 285 O ALA A 21 -1.998 -9.083 1.164 1.00 0.00 O ATOM 286 CB ALA A 21 -5.064 -10.159 2.090 1.00 0.00 C ATOM 0 H ALA A 21 -5.767 -8.000 2.897 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.392 -9.417 3.199 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.538 -11.046 1.738 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.632 -10.406 2.987 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.746 -9.810 1.314 1.00 0.00 H new ATOM 292 N ASN A 22 -3.741 -7.994 0.241 1.00 0.00 N ATOM 293 CA ASN A 22 -2.967 -7.532 -0.913 1.00 0.00 C ATOM 294 C ASN A 22 -1.847 -6.597 -0.482 1.00 0.00 C ATOM 295 O ASN A 22 -0.722 -6.709 -0.957 1.00 0.00 O ATOM 296 CB ASN A 22 -3.841 -6.815 -1.944 1.00 0.00 C ATOM 297 CG ASN A 22 -4.677 -7.745 -2.797 1.00 0.00 C ATOM 298 OD1 ASN A 22 -4.146 -8.595 -3.513 1.00 0.00 O ATOM 299 ND2 ASN A 22 -5.985 -7.582 -2.750 1.00 0.00 N ATOM 0 H ASN A 22 -4.717 -7.698 0.244 1.00 0.00 H new ATOM 0 HA ASN A 22 -2.544 -8.424 -1.375 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.503 -6.122 -1.425 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.202 -6.218 -2.595 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -6.593 -8.171 -3.319 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -6.388 -6.867 -2.145 1.00 0.00 H new ATOM 305 N CYS A 23 -2.166 -5.672 0.416 1.00 0.00 N ATOM 306 CA CYS A 23 -1.184 -4.707 0.906 1.00 0.00 C ATOM 307 C CYS A 23 0.006 -5.431 1.537 1.00 0.00 C ATOM 308 O CYS A 23 1.158 -5.024 1.365 1.00 0.00 O ATOM 309 CB CYS A 23 -1.834 -3.747 1.911 1.00 0.00 C ATOM 310 SG CYS A 23 -0.731 -2.454 2.535 1.00 0.00 S ATOM 0 H CYS A 23 -3.097 -5.568 0.821 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.818 -4.122 0.062 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.696 -3.275 1.439 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.210 -4.325 2.755 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.378 -1.699 3.373 1.00 0.00 H new ATOM 315 N ALA A 24 -0.283 -6.504 2.268 1.00 0.00 N ATOM 316 CA ALA A 24 0.749 -7.287 2.931 1.00 0.00 C ATOM 317 C ALA A 24 1.740 -7.882 1.931 1.00 0.00 C ATOM 318 O ALA A 24 2.954 -7.755 2.104 1.00 0.00 O ATOM 319 CB ALA A 24 0.113 -8.391 3.759 1.00 0.00 C ATOM 0 H ALA A 24 -1.231 -6.851 2.415 1.00 0.00 H new ATOM 0 HA ALA A 24 1.305 -6.617 3.586 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.893 -8.972 4.251 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.541 -7.951 4.511 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.470 -9.044 3.109 1.00 0.00 H new ATOM 325 N ARG A 25 1.227 -8.535 0.888 1.00 0.00 N ATOM 326 CA ARG A 25 2.092 -9.146 -0.121 1.00 0.00 C ATOM 327 C ARG A 25 2.764 -8.089 -1.000 1.00 0.00 C ATOM 328 O ARG A 25 3.919 -8.240 -1.383 1.00 0.00 O ATOM 329 CB ARG A 25 1.341 -10.224 -0.936 1.00 0.00 C ATOM 330 CG ARG A 25 0.070 -9.779 -1.655 1.00 0.00 C ATOM 331 CD ARG A 25 0.343 -8.940 -2.894 1.00 0.00 C ATOM 332 NE ARG A 25 -0.896 -8.599 -3.595 1.00 0.00 N ATOM 333 CZ ARG A 25 -0.953 -7.859 -4.703 1.00 0.00 C ATOM 334 NH1 ARG A 25 0.158 -7.362 -5.235 1.00 0.00 N ATOM 335 NH2 ARG A 25 -2.126 -7.618 -5.276 1.00 0.00 N ATOM 0 H ARG A 25 0.228 -8.654 0.720 1.00 0.00 H new ATOM 0 HA ARG A 25 2.897 -9.665 0.399 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.028 -10.629 -1.679 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.082 -11.041 -0.262 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.505 -10.660 -1.940 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.548 -9.205 -0.965 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.864 -8.026 -2.608 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.004 -9.487 -3.566 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.773 -8.950 -3.211 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.060 -7.546 -4.796 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.109 -6.797 -6.083 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.980 -7.998 -4.869 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.173 -7.052 -6.123 1.00 0.00 H new ATOM 346 N HIS A 26 2.063 -6.983 -1.227 1.00 0.00 N ATOM 347 CA HIS A 26 2.611 -5.841 -1.957 1.00 0.00 C ATOM 348 C HIS A 26 3.873 -5.301 -1.276 1.00 0.00 C ATOM 349 O HIS A 26 4.778 -4.802 -1.940 1.00 0.00 O ATOM 350 CB HIS A 26 1.556 -4.724 -2.032 1.00 0.00 C ATOM 351 CG HIS A 26 2.095 -3.406 -2.504 1.00 0.00 C ATOM 352 ND1 HIS A 26 2.450 -3.112 -3.806 1.00 0.00 N ATOM 353 CD2 HIS A 26 2.444 -2.327 -1.770 1.00 0.00 C ATOM 354 CE1 HIS A 26 2.999 -1.881 -3.808 1.00 0.00 C ATOM 355 NE2 HIS A 26 3.011 -1.371 -2.588 1.00 0.00 N ATOM 0 H HIS A 26 1.102 -6.851 -0.912 1.00 0.00 H new ATOM 0 HA HIS A 26 2.877 -6.174 -2.960 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.756 -5.039 -2.702 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.112 -4.591 -1.045 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.320 -3.716 -4.618 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.301 -2.228 -0.704 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.378 -1.379 -4.686 1.00 0.00 H new ATOM 362 N LEU A 27 3.822 -5.229 0.048 1.00 0.00 N ATOM 363 CA LEU A 27 4.842 -4.542 0.839 1.00 0.00 C ATOM 364 C LEU A 27 6.269 -4.983 0.495 1.00 0.00 C ATOM 365 O LEU A 27 7.202 -4.177 0.575 1.00 0.00 O ATOM 366 CB LEU A 27 4.573 -4.759 2.330 1.00 0.00 C ATOM 367 CG LEU A 27 5.498 -3.988 3.275 1.00 0.00 C ATOM 368 CD1 LEU A 27 5.364 -2.491 3.038 1.00 0.00 C ATOM 369 CD2 LEU A 27 5.185 -4.329 4.725 1.00 0.00 C ATOM 0 H LEU A 27 3.075 -5.643 0.605 1.00 0.00 H new ATOM 0 HA LEU A 27 4.774 -3.482 0.593 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.543 -4.474 2.543 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.661 -5.823 2.548 1.00 0.00 H new ATOM 0 HG LEU A 27 6.527 -4.282 3.069 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.027 -1.954 3.717 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.635 -2.260 2.008 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.334 -2.185 3.220 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.852 -3.772 5.382 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.152 -4.062 4.947 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.326 -5.398 4.886 1.00 0.00 H new ATOM 380 N LYS A 28 6.450 -6.268 0.200 1.00 0.00 N ATOM 381 CA LYS A 28 7.783 -6.826 -0.049 1.00 0.00 C ATOM 382 C LYS A 28 8.554 -6.055 -1.117 1.00 0.00 C ATOM 383 O LYS A 28 9.776 -5.977 -1.046 1.00 0.00 O ATOM 384 CB LYS A 28 7.712 -8.303 -0.443 1.00 0.00 C ATOM 385 CG LYS A 28 6.949 -8.573 -1.733 1.00 0.00 C ATOM 386 CD LYS A 28 7.089 -10.022 -2.169 1.00 0.00 C ATOM 387 CE LYS A 28 8.541 -10.364 -2.469 1.00 0.00 C ATOM 388 NZ LYS A 28 8.713 -11.764 -2.936 1.00 0.00 N ATOM 0 H LYS A 28 5.691 -6.946 0.127 1.00 0.00 H new ATOM 0 HA LYS A 28 8.322 -6.731 0.894 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.726 -8.688 -0.548 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.241 -8.861 0.367 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.895 -8.335 -1.590 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.320 -7.917 -2.521 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.711 -10.679 -1.386 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.479 -10.199 -3.055 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.922 -9.682 -3.229 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.140 -10.208 -1.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.719 -11.945 -3.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.376 -12.419 -2.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.164 -11.909 -3.807 1.00 0.00 H new ATOM 398 N VAL A 29 7.860 -5.543 -2.129 1.00 0.00 N ATOM 399 CA VAL A 29 8.524 -4.848 -3.229 1.00 0.00 C ATOM 400 C VAL A 29 9.419 -3.720 -2.708 1.00 0.00 C ATOM 401 O VAL A 29 10.491 -3.459 -3.256 1.00 0.00 O ATOM 402 CB VAL A 29 7.518 -4.278 -4.262 1.00 0.00 C ATOM 403 CG1 VAL A 29 6.643 -5.383 -4.831 1.00 0.00 C ATOM 404 CG2 VAL A 29 6.660 -3.169 -3.663 1.00 0.00 C ATOM 0 H VAL A 29 6.845 -5.595 -2.211 1.00 0.00 H new ATOM 0 HA VAL A 29 9.139 -5.593 -3.735 1.00 0.00 H new ATOM 0 HB VAL A 29 8.099 -3.842 -5.075 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.945 -4.959 -5.553 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.270 -6.126 -5.325 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.086 -5.858 -4.024 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.968 -2.796 -4.418 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.096 -3.562 -2.817 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.301 -2.355 -3.325 1.00 0.00 H new ATOM 414 N HIS A 30 8.972 -3.048 -1.649 1.00 0.00 N ATOM 415 CA HIS A 30 9.728 -1.946 -1.064 1.00 0.00 C ATOM 416 C HIS A 30 10.841 -2.434 -0.133 1.00 0.00 C ATOM 417 O HIS A 30 11.290 -1.685 0.739 1.00 0.00 O ATOM 418 CB HIS A 30 8.795 -1.040 -0.270 1.00 0.00 C ATOM 419 CG HIS A 30 7.675 -0.439 -1.064 1.00 0.00 C ATOM 420 ND1 HIS A 30 7.839 0.435 -2.121 1.00 0.00 N ATOM 421 CD2 HIS A 30 6.341 -0.577 -0.900 1.00 0.00 C ATOM 422 CE1 HIS A 30 6.610 0.796 -2.546 1.00 0.00 C ATOM 423 NE2 HIS A 30 5.674 0.206 -1.827 1.00 0.00 N ATOM 0 H HIS A 30 8.089 -3.249 -1.179 1.00 0.00 H new ATOM 0 HA HIS A 30 10.186 -1.402 -1.890 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.370 -1.613 0.554 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.382 -0.234 0.171 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.728 0.750 -2.510 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.867 -1.203 -0.158 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.419 1.475 -3.363 1.00 0.00 H new ATOM 430 N THR A 31 11.295 -3.664 -0.321 1.00 0.00 N ATOM 431 CA THR A 31 12.361 -4.216 0.506 1.00 0.00 C ATOM 432 C THR A 31 12.752 -5.612 0.009 1.00 0.00 C ATOM 433 O THR A 31 13.185 -6.473 0.783 1.00 0.00 O ATOM 434 CB THR A 31 11.935 -4.273 1.999 1.00 0.00 C ATOM 435 OG1 THR A 31 13.002 -4.772 2.813 1.00 0.00 O ATOM 436 CG2 THR A 31 10.700 -5.146 2.191 1.00 0.00 C ATOM 0 H THR A 31 10.943 -4.299 -1.037 1.00 0.00 H new ATOM 0 HA THR A 31 13.227 -3.559 0.426 1.00 0.00 H new ATOM 0 HB THR A 31 11.694 -3.255 2.306 1.00 0.00 H new ATOM 0 HG1 THR A 31 13.421 -5.539 2.369 1.00 0.00 H new ATOM 0 HG21 THR A 31 10.428 -5.165 3.246 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.872 -4.738 1.610 1.00 0.00 H new ATOM 0 HG23 THR A 31 10.915 -6.160 1.854 1.00 0.00 H new ATOM 444 N ASP A 32 12.639 -5.801 -1.299 1.00 0.00 N ATOM 445 CA ASP A 32 13.008 -7.055 -1.946 1.00 0.00 C ATOM 446 C ASP A 32 12.972 -6.865 -3.458 1.00 0.00 C ATOM 447 O ASP A 32 11.993 -6.350 -3.996 1.00 0.00 O ATOM 448 CB ASP A 32 12.035 -8.178 -1.551 1.00 0.00 C ATOM 449 CG ASP A 32 12.447 -9.540 -2.085 1.00 0.00 C ATOM 450 OD1 ASP A 32 13.568 -9.674 -2.611 1.00 0.00 O ATOM 451 OD2 ASP A 32 11.663 -10.500 -1.943 1.00 0.00 O ATOM 0 H ASP A 32 12.289 -5.090 -1.942 1.00 0.00 H new ATOM 0 HA ASP A 32 14.011 -7.335 -1.625 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.967 -8.226 -0.464 1.00 0.00 H new ATOM 0 HB3 ASP A 32 11.039 -7.935 -1.922 1.00 0.00 H new ATOM 455 N THR A 33 14.014 -7.312 -4.141 1.00 0.00 N ATOM 456 CA THR A 33 14.064 -7.229 -5.590 1.00 0.00 C ATOM 457 C THR A 33 13.216 -8.343 -6.204 1.00 0.00 C ATOM 458 O THR A 33 13.272 -9.493 -5.760 1.00 0.00 O ATOM 459 CB THR A 33 15.520 -7.328 -6.090 1.00 0.00 C ATOM 460 OG1 THR A 33 16.317 -6.321 -5.448 1.00 0.00 O ATOM 461 CG2 THR A 33 15.600 -7.149 -7.598 1.00 0.00 C ATOM 0 H THR A 33 14.837 -7.736 -3.713 1.00 0.00 H new ATOM 0 HA THR A 33 13.661 -6.264 -5.899 1.00 0.00 H new ATOM 0 HB THR A 33 15.898 -8.320 -5.842 1.00 0.00 H new ATOM 0 HG1 THR A 33 17.242 -6.385 -5.764 1.00 0.00 H new ATOM 0 HG21 THR A 33 16.639 -7.224 -7.919 1.00 0.00 H new ATOM 0 HG22 THR A 33 15.012 -7.925 -8.088 1.00 0.00 H new ATOM 0 HG23 THR A 33 15.206 -6.169 -7.870 1.00 0.00 H new ATOM 469 N LEU A 34 12.366 -7.988 -7.157 1.00 0.00 N ATOM 470 CA LEU A 34 11.444 -8.954 -7.742 1.00 0.00 C ATOM 471 C LEU A 34 12.153 -9.851 -8.752 1.00 0.00 C ATOM 472 O LEU A 34 12.039 -11.075 -8.690 1.00 0.00 O ATOM 473 CB LEU A 34 10.242 -8.259 -8.411 1.00 0.00 C ATOM 474 CG LEU A 34 9.267 -7.534 -7.468 1.00 0.00 C ATOM 475 CD1 LEU A 34 9.913 -6.328 -6.800 1.00 0.00 C ATOM 476 CD2 LEU A 34 8.015 -7.116 -8.223 1.00 0.00 C ATOM 0 H LEU A 34 12.295 -7.045 -7.540 1.00 0.00 H new ATOM 0 HA LEU A 34 11.071 -9.572 -6.925 1.00 0.00 H new ATOM 0 HB2 LEU A 34 10.622 -7.536 -9.133 1.00 0.00 H new ATOM 0 HB3 LEU A 34 9.683 -9.007 -8.973 1.00 0.00 H new ATOM 0 HG LEU A 34 8.991 -8.234 -6.679 1.00 0.00 H new ATOM 0 HD11 LEU A 34 9.190 -5.845 -6.143 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.774 -6.653 -6.216 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.239 -5.621 -7.563 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.334 -6.604 -7.543 1.00 0.00 H new ATOM 0 HD22 LEU A 34 8.288 -6.444 -9.037 1.00 0.00 H new ATOM 0 HD23 LEU A 34 7.524 -8.000 -8.631 1.00 0.00 H new ATOM 487 N SER A 35 12.879 -9.245 -9.677 1.00 0.00 N ATOM 488 CA SER A 35 13.598 -9.999 -10.692 1.00 0.00 C ATOM 489 C SER A 35 14.904 -10.566 -10.137 1.00 0.00 C ATOM 490 O SER A 35 15.029 -11.807 -10.044 1.00 0.00 O ATOM 491 CB SER A 35 13.876 -9.104 -11.897 1.00 0.00 C ATOM 492 OG SER A 35 12.665 -8.595 -12.433 1.00 0.00 O ATOM 493 OXT SER A 35 15.802 -9.770 -9.799 1.00 0.00 O ATOM 0 H SER A 35 12.986 -8.233 -9.746 1.00 0.00 H new ATOM 0 HA SER A 35 12.977 -10.839 -11.003 1.00 0.00 H new ATOM 0 HB2 SER A 35 14.524 -8.279 -11.602 1.00 0.00 H new ATOM 0 HB3 SER A 35 14.409 -9.670 -12.661 1.00 0.00 H new ATOM 0 HG SER A 35 12.863 -8.022 -13.203 1.00 0.00 H new TER 498 SER A 35 HETATM 499 ZN ZN A 36 3.726 0.373 -2.035 1.00 0.00 ZN