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 18 THR OG1 : rot -130:sc= -0.126 USER MOD Set 1.2: A 19 THR OG1 : rot -160:sc= -0.68 USER MOD Set 1.3: A 22 ASN : amide:sc= -0.0818 X(o=-0.89,f=-0.98) 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 USER MOD Single : A 5 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0198) USER MOD Single : A 15 SER OG : rot 104:sc= 1.39 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot -21:sc= 0.00487 USER MOD Single : A 28 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.066) USER MOD Single : A 31 THR OG1 : rot 180:sc= -1.15 USER MOD Single : A 33 THR OG1 : rot -49:sc= 0.861 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.282 -11.937 4.842 1.00 0.00 N ATOM 2 CA GLY A 1 -15.354 -11.063 3.650 1.00 0.00 C ATOM 3 C GLY A 1 -14.099 -11.133 2.807 1.00 0.00 C ATOM 4 O GLY A 1 -12.985 -11.053 3.332 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.164 -11.854 5.387 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.152 -12.924 4.541 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.479 -11.648 5.437 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.213 -11.351 3.043 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.518 -10.033 3.967 1.00 0.00 H new ATOM 10 N SER A 2 -14.282 -11.228 1.496 1.00 0.00 N ATOM 11 CA SER A 2 -13.174 -11.238 0.550 1.00 0.00 C ATOM 12 C SER A 2 -12.615 -9.822 0.374 1.00 0.00 C ATOM 13 O SER A 2 -12.471 -9.081 1.348 1.00 0.00 O ATOM 14 CB SER A 2 -13.648 -11.807 -0.790 1.00 0.00 C ATOM 15 OG SER A 2 -14.178 -13.112 -0.627 1.00 0.00 O ATOM 0 H SER A 2 -15.201 -11.300 1.059 1.00 0.00 H new ATOM 0 HA SER A 2 -12.375 -11.871 0.936 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.407 -11.153 -1.219 1.00 0.00 H new ATOM 0 HB3 SER A 2 -12.816 -11.834 -1.493 1.00 0.00 H new ATOM 0 HG SER A 2 -14.476 -13.455 -1.495 1.00 0.00 H new ATOM 20 N SER A 3 -12.373 -9.420 -0.866 1.00 0.00 N ATOM 21 CA SER A 3 -11.924 -8.067 -1.136 1.00 0.00 C ATOM 22 C SER A 3 -13.067 -7.077 -0.909 1.00 0.00 C ATOM 23 O SER A 3 -14.138 -7.205 -1.509 1.00 0.00 O ATOM 24 CB SER A 3 -11.412 -7.968 -2.572 1.00 0.00 C ATOM 25 OG SER A 3 -10.363 -8.898 -2.804 1.00 0.00 O ATOM 0 H SER A 3 -12.480 -10.008 -1.693 1.00 0.00 H new ATOM 0 HA SER A 3 -11.111 -7.819 -0.454 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.230 -8.156 -3.267 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.055 -6.956 -2.766 1.00 0.00 H new ATOM 0 HG SER A 3 -10.053 -8.817 -3.730 1.00 0.00 H new ATOM 30 N GLY A 4 -12.836 -6.090 -0.053 1.00 0.00 N ATOM 31 CA GLY A 4 -13.857 -5.087 0.213 1.00 0.00 C ATOM 32 C GLY A 4 -13.820 -3.950 -0.789 1.00 0.00 C ATOM 33 O GLY A 4 -13.443 -4.148 -1.946 1.00 0.00 O ATOM 0 H GLY A 4 -11.964 -5.963 0.462 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.840 -5.557 0.190 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.718 -4.688 1.218 1.00 0.00 H new ATOM 37 N LYS A 5 -14.010 -2.733 -0.291 1.00 0.00 N ATOM 38 CA LYS A 5 -13.771 -1.538 -1.091 1.00 0.00 C ATOM 39 C LYS A 5 -12.272 -1.266 -1.157 1.00 0.00 C ATOM 40 O LYS A 5 -11.481 -2.069 -0.678 1.00 0.00 O ATOM 41 CB LYS A 5 -14.528 -0.330 -0.515 1.00 0.00 C ATOM 42 CG LYS A 5 -14.307 -0.102 0.974 1.00 0.00 C ATOM 43 CD LYS A 5 -14.862 1.242 1.431 1.00 0.00 C ATOM 44 CE LYS A 5 -16.359 1.372 1.184 1.00 0.00 C ATOM 45 NZ LYS A 5 -17.155 0.394 1.972 1.00 0.00 N ATOM 0 H LYS A 5 -14.328 -2.549 0.660 1.00 0.00 H new ATOM 0 HA LYS A 5 -14.146 -1.704 -2.101 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -14.224 0.566 -1.057 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -15.594 -0.465 -0.695 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -14.784 -0.903 1.539 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -13.240 -0.148 1.194 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -14.660 1.372 2.494 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -14.340 2.043 0.908 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -16.679 2.383 1.437 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -16.562 1.229 0.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -18.169 0.569 1.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -16.920 -0.572 1.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -16.933 0.500 2.983 1.00 0.00 H new ATOM 55 N ARG A 6 -11.879 -0.140 -1.734 1.00 0.00 N ATOM 56 CA ARG A 6 -10.458 0.206 -1.839 1.00 0.00 C ATOM 57 C ARG A 6 -10.088 1.457 -1.032 1.00 0.00 C ATOM 58 O ARG A 6 -9.633 2.457 -1.592 1.00 0.00 O ATOM 59 CB ARG A 6 -10.040 0.377 -3.302 1.00 0.00 C ATOM 60 CG ARG A 6 -10.168 -0.899 -4.115 1.00 0.00 C ATOM 61 CD ARG A 6 -9.622 -0.734 -5.521 1.00 0.00 C ATOM 62 NE ARG A 6 -10.347 0.275 -6.289 1.00 0.00 N ATOM 63 CZ ARG A 6 -10.016 0.635 -7.526 1.00 0.00 C ATOM 64 NH1 ARG A 6 -8.980 0.060 -8.125 1.00 0.00 N ATOM 65 NH2 ARG A 6 -10.728 1.554 -8.163 1.00 0.00 N ATOM 0 H ARG A 6 -12.514 0.549 -2.136 1.00 0.00 H new ATOM 0 HA ARG A 6 -9.908 -0.630 -1.406 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -10.652 1.154 -3.759 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -9.007 0.722 -3.340 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.635 -1.705 -3.611 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -11.216 -1.193 -4.165 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.569 -0.458 -5.468 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.675 -1.690 -6.042 1.00 0.00 H new ATOM 0 HE ARG A 6 -11.150 0.728 -5.853 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.441 -0.655 -7.637 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.723 0.333 -9.074 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.530 1.986 -7.705 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.473 1.829 -9.112 1.00 0.00 H new ATOM 76 N PRO A 7 -10.228 1.408 0.307 1.00 0.00 N ATOM 77 CA PRO A 7 -9.850 2.505 1.187 1.00 0.00 C ATOM 78 C PRO A 7 -8.360 2.490 1.515 1.00 0.00 C ATOM 79 O PRO A 7 -7.791 3.496 1.946 1.00 0.00 O ATOM 80 CB PRO A 7 -10.658 2.250 2.461 1.00 0.00 C ATOM 81 CG PRO A 7 -11.302 0.905 2.303 1.00 0.00 C ATOM 82 CD PRO A 7 -10.692 0.261 1.089 1.00 0.00 C ATOM 0 HA PRO A 7 -10.047 3.473 0.726 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -10.012 2.269 3.339 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.411 3.025 2.603 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -11.135 0.292 3.189 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -12.381 1.006 2.184 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -9.871 -0.405 1.355 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.420 -0.335 0.539 1.00 0.00 H new ATOM 87 N PHE A 8 -7.796 1.292 1.484 1.00 0.00 N ATOM 88 CA PHE A 8 -6.447 1.051 1.959 1.00 0.00 C ATOM 89 C PHE A 8 -5.449 1.574 0.945 1.00 0.00 C ATOM 90 O PHE A 8 -5.525 1.237 -0.233 1.00 0.00 O ATOM 91 CB PHE A 8 -6.213 -0.459 2.121 1.00 0.00 C ATOM 92 CG PHE A 8 -7.149 -1.186 3.059 1.00 0.00 C ATOM 93 CD1 PHE A 8 -8.311 -0.603 3.537 1.00 0.00 C ATOM 94 CD2 PHE A 8 -6.844 -2.471 3.463 1.00 0.00 C ATOM 95 CE1 PHE A 8 -9.150 -1.291 4.393 1.00 0.00 C ATOM 96 CE2 PHE A 8 -7.677 -3.162 4.317 1.00 0.00 C ATOM 97 CZ PHE A 8 -8.830 -2.574 4.782 1.00 0.00 C ATOM 0 H PHE A 8 -8.264 0.459 1.127 1.00 0.00 H new ATOM 0 HA PHE A 8 -6.319 1.557 2.916 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -6.285 -0.924 1.138 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.192 -0.611 2.471 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -8.565 0.403 3.237 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.940 -2.941 3.105 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -10.054 -0.825 4.756 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -7.424 -4.167 4.621 1.00 0.00 H new ATOM 0 HZ PHE A 8 -9.483 -3.116 5.450 1.00 0.00 H new ATOM 106 N VAL A 9 -4.485 2.343 1.401 1.00 0.00 N ATOM 107 CA VAL A 9 -3.454 2.836 0.521 1.00 0.00 C ATOM 108 C VAL A 9 -2.091 2.532 1.129 1.00 0.00 C ATOM 109 O VAL A 9 -1.921 2.592 2.351 1.00 0.00 O ATOM 110 CB VAL A 9 -3.609 4.353 0.281 1.00 0.00 C ATOM 111 CG1 VAL A 9 -3.198 5.163 1.497 1.00 0.00 C ATOM 112 CG2 VAL A 9 -2.844 4.792 -0.952 1.00 0.00 C ATOM 0 H VAL A 9 -4.395 2.639 2.373 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.544 2.337 -0.444 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.668 4.546 0.108 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.322 6.225 1.286 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.823 4.886 2.346 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.153 4.960 1.733 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.971 5.865 -1.096 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.785 4.566 -0.823 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.224 4.261 -1.825 1.00 0.00 H new ATOM 122 N CYS A 10 -1.157 2.119 0.294 1.00 0.00 N ATOM 123 CA CYS A 10 0.155 1.723 0.756 1.00 0.00 C ATOM 124 C CYS A 10 0.831 2.857 1.510 1.00 0.00 C ATOM 125 O CYS A 10 0.757 4.021 1.113 1.00 0.00 O ATOM 126 CB CYS A 10 1.006 1.294 -0.424 1.00 0.00 C ATOM 127 SG CYS A 10 2.698 0.795 0.009 1.00 0.00 S ATOM 0 H CYS A 10 -1.286 2.050 -0.715 1.00 0.00 H new ATOM 0 HA CYS A 10 0.043 0.883 1.442 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.513 0.462 -0.928 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.055 2.116 -1.138 1.00 0.00 H new ATOM 131 N ARG A 11 1.446 2.506 2.623 1.00 0.00 N ATOM 132 CA ARG A 11 2.099 3.477 3.475 1.00 0.00 C ATOM 133 C ARG A 11 3.368 4.012 2.814 1.00 0.00 C ATOM 134 O ARG A 11 3.723 5.175 2.992 1.00 0.00 O ATOM 135 CB ARG A 11 2.411 2.863 4.846 1.00 0.00 C ATOM 136 CG ARG A 11 3.432 1.734 4.815 1.00 0.00 C ATOM 137 CD ARG A 11 3.595 1.087 6.179 1.00 0.00 C ATOM 138 NE ARG A 11 4.714 0.143 6.212 1.00 0.00 N ATOM 139 CZ ARG A 11 5.015 -0.624 7.259 1.00 0.00 C ATOM 140 NH1 ARG A 11 4.197 -0.682 8.304 1.00 0.00 N ATOM 141 NH2 ARG A 11 6.126 -1.351 7.246 1.00 0.00 N ATOM 0 H ARG A 11 1.506 1.545 2.959 1.00 0.00 H new ATOM 0 HA ARG A 11 1.420 4.317 3.624 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.777 3.649 5.507 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.485 2.487 5.281 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.121 0.982 4.090 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.394 2.122 4.479 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.752 1.861 6.930 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.675 0.567 6.445 1.00 0.00 H new ATOM 0 HE ARG A 11 5.300 0.068 5.381 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.334 -0.138 8.307 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.432 -1.271 9.103 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.746 -1.321 6.436 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.360 -1.939 8.046 1.00 0.00 H new ATOM 152 N ILE A 12 4.089 3.142 2.113 1.00 0.00 N ATOM 153 CA ILE A 12 5.360 3.533 1.516 1.00 0.00 C ATOM 154 C ILE A 12 5.156 4.293 0.211 1.00 0.00 C ATOM 155 O ILE A 12 5.620 5.428 0.070 1.00 0.00 O ATOM 156 CB ILE A 12 6.277 2.318 1.267 1.00 0.00 C ATOM 157 CG1 ILE A 12 6.483 1.523 2.561 1.00 0.00 C ATOM 158 CG2 ILE A 12 7.621 2.768 0.703 1.00 0.00 C ATOM 159 CD1 ILE A 12 7.088 2.331 3.690 1.00 0.00 C ATOM 0 H ILE A 12 3.818 2.173 1.946 1.00 0.00 H new ATOM 0 HA ILE A 12 5.846 4.192 2.235 1.00 0.00 H new ATOM 0 HB ILE A 12 5.793 1.670 0.536 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.522 1.124 2.887 1.00 0.00 H new ATOM 0 HG13 ILE A 12 7.128 0.670 2.352 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.254 1.897 0.534 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.463 3.291 -0.240 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.107 3.438 1.412 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.202 1.698 4.570 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.064 2.708 3.385 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.434 3.170 3.929 1.00 0.00 H new ATOM 170 N CYS A 13 4.374 3.726 -0.705 1.00 0.00 N ATOM 171 CA CYS A 13 4.038 4.443 -1.919 1.00 0.00 C ATOM 172 C CYS A 13 2.647 5.063 -1.786 1.00 0.00 C ATOM 173 O CYS A 13 2.374 5.762 -0.807 1.00 0.00 O ATOM 174 CB CYS A 13 4.194 3.564 -3.190 1.00 0.00 C ATOM 175 SG CYS A 13 3.060 2.139 -3.373 1.00 0.00 S ATOM 0 H CYS A 13 3.972 2.792 -0.628 1.00 0.00 H new ATOM 0 HA CYS A 13 4.754 5.255 -2.051 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.070 4.207 -4.061 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.216 3.186 -3.215 1.00 0.00 H new ATOM 179 N LEU A 14 1.765 4.750 -2.722 1.00 0.00 N ATOM 180 CA LEU A 14 0.377 5.208 -2.685 1.00 0.00 C ATOM 181 C LEU A 14 -0.502 4.302 -3.530 1.00 0.00 C ATOM 182 O LEU A 14 -1.495 4.741 -4.115 1.00 0.00 O ATOM 183 CB LEU A 14 0.233 6.652 -3.196 1.00 0.00 C ATOM 184 CG LEU A 14 0.738 7.749 -2.260 1.00 0.00 C ATOM 185 CD1 LEU A 14 0.602 9.113 -2.919 1.00 0.00 C ATOM 186 CD2 LEU A 14 -0.037 7.716 -0.950 1.00 0.00 C ATOM 0 H LEU A 14 1.987 4.171 -3.532 1.00 0.00 H new ATOM 0 HA LEU A 14 0.061 5.175 -1.642 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.767 6.736 -4.143 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.820 6.838 -3.406 1.00 0.00 H new ATOM 0 HG LEU A 14 1.793 7.571 -2.050 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.966 9.883 -2.239 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.188 9.133 -3.838 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.446 9.301 -3.153 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.331 8.502 -0.290 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.096 7.876 -1.150 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.099 6.746 -0.471 1.00 0.00 H new ATOM 197 N SER A 15 -0.194 3.019 -3.511 1.00 0.00 N ATOM 198 CA SER A 15 -1.023 2.042 -4.185 1.00 0.00 C ATOM 199 C SER A 15 -2.203 1.654 -3.294 1.00 0.00 C ATOM 200 O SER A 15 -2.007 1.172 -2.179 1.00 0.00 O ATOM 201 CB SER A 15 -0.191 0.809 -4.527 1.00 0.00 C ATOM 202 OG SER A 15 0.940 1.159 -5.311 1.00 0.00 O ATOM 0 H SER A 15 0.622 2.631 -3.037 1.00 0.00 H new ATOM 0 HA SER A 15 -1.410 2.475 -5.107 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.136 0.320 -3.609 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.805 0.090 -5.069 1.00 0.00 H new ATOM 0 HG SER A 15 1.744 1.145 -4.750 1.00 0.00 H new ATOM 207 N ALA A 16 -3.416 1.839 -3.791 1.00 0.00 N ATOM 208 CA ALA A 16 -4.607 1.467 -3.039 1.00 0.00 C ATOM 209 C ALA A 16 -4.945 -0.007 -3.245 1.00 0.00 C ATOM 210 O ALA A 16 -4.926 -0.506 -4.371 1.00 0.00 O ATOM 211 CB ALA A 16 -5.793 2.346 -3.414 1.00 0.00 C ATOM 0 H ALA A 16 -3.603 2.243 -4.709 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.392 1.624 -1.982 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.667 2.044 -2.836 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.557 3.388 -3.197 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.006 2.236 -4.477 1.00 0.00 H new ATOM 217 N PHE A 17 -5.326 -0.678 -2.168 1.00 0.00 N ATOM 218 CA PHE A 17 -5.755 -2.070 -2.233 1.00 0.00 C ATOM 219 C PHE A 17 -6.997 -2.262 -1.384 1.00 0.00 C ATOM 220 O PHE A 17 -7.216 -1.539 -0.417 1.00 0.00 O ATOM 221 CB PHE A 17 -4.678 -3.058 -1.751 1.00 0.00 C ATOM 222 CG PHE A 17 -3.368 -2.989 -2.486 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.488 -1.941 -2.277 1.00 0.00 C ATOM 224 CD2 PHE A 17 -3.022 -3.972 -3.398 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.291 -1.879 -2.959 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.826 -3.912 -4.084 1.00 0.00 C ATOM 227 CZ PHE A 17 -0.959 -2.865 -3.864 1.00 0.00 C ATOM 0 H PHE A 17 -5.347 -0.278 -1.230 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.955 -2.283 -3.283 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.492 -2.879 -0.692 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.072 -4.071 -1.838 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.742 -1.163 -1.572 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.697 -4.796 -3.575 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.613 -1.057 -2.784 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.570 -4.686 -4.793 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.022 -2.816 -4.399 1.00 0.00 H new ATOM 236 N THR A 18 -7.816 -3.223 -1.762 1.00 0.00 N ATOM 237 CA THR A 18 -9.043 -3.508 -1.041 1.00 0.00 C ATOM 238 C THR A 18 -8.780 -3.981 0.382 1.00 0.00 C ATOM 239 O THR A 18 -9.590 -3.757 1.282 1.00 0.00 O ATOM 240 CB THR A 18 -9.862 -4.590 -1.754 1.00 0.00 C ATOM 241 OG1 THR A 18 -9.037 -5.737 -2.007 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.445 -4.080 -3.060 1.00 0.00 C ATOM 0 H THR A 18 -7.653 -3.824 -2.570 1.00 0.00 H new ATOM 0 HA THR A 18 -9.597 -2.570 -1.010 1.00 0.00 H new ATOM 0 HB THR A 18 -10.690 -4.867 -1.102 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.124 -6.002 -2.946 1.00 0.00 H new ATOM 0 HG21 THR A 18 -11.019 -4.874 -3.537 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.098 -3.231 -2.860 1.00 0.00 H new ATOM 0 HG23 THR A 18 -9.637 -3.768 -3.722 1.00 0.00 H new ATOM 250 N THR A 19 -7.774 -4.825 0.519 1.00 0.00 N ATOM 251 CA THR A 19 -7.559 -5.552 1.752 1.00 0.00 C ATOM 252 C THR A 19 -6.097 -5.541 2.155 1.00 0.00 C ATOM 253 O THR A 19 -5.202 -5.503 1.301 1.00 0.00 O ATOM 254 CB THR A 19 -8.003 -7.020 1.609 1.00 0.00 C ATOM 255 OG1 THR A 19 -7.245 -7.648 0.568 1.00 0.00 O ATOM 256 CG2 THR A 19 -9.487 -7.123 1.294 1.00 0.00 C ATOM 0 H THR A 19 -7.092 -5.023 -0.213 1.00 0.00 H new ATOM 0 HA THR A 19 -8.153 -5.052 2.517 1.00 0.00 H new ATOM 0 HB THR A 19 -7.824 -7.525 2.558 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.717 -8.449 0.257 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.767 -8.172 1.200 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.062 -6.665 2.098 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.697 -6.606 0.358 1.00 0.00 H new ATOM 264 N LYS A 20 -5.865 -5.728 3.450 1.00 0.00 N ATOM 265 CA LYS A 20 -4.516 -5.916 3.965 1.00 0.00 C ATOM 266 C LYS A 20 -3.891 -7.116 3.288 1.00 0.00 C ATOM 267 O LYS A 20 -2.674 -7.196 3.131 1.00 0.00 O ATOM 268 CB LYS A 20 -4.513 -6.129 5.475 1.00 0.00 C ATOM 269 CG LYS A 20 -5.109 -4.972 6.235 1.00 0.00 C ATOM 270 CD LYS A 20 -4.357 -3.677 5.950 1.00 0.00 C ATOM 271 CE LYS A 20 -4.951 -2.499 6.698 1.00 0.00 C ATOM 272 NZ LYS A 20 -4.220 -1.239 6.399 1.00 0.00 N ATOM 0 H LYS A 20 -6.595 -5.753 4.162 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.942 -5.014 3.753 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.070 -7.036 5.709 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.489 -6.288 5.812 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.157 -4.855 5.960 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.082 -5.183 7.304 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.311 -3.796 6.232 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.377 -3.474 4.879 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.000 -2.385 6.426 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.919 -2.694 7.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.652 -0.454 6.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.224 -1.340 6.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.272 -1.041 5.379 1.00 0.00 H new ATOM 282 N ALA A 21 -4.751 -8.052 2.906 1.00 0.00 N ATOM 283 CA ALA A 21 -4.330 -9.274 2.257 1.00 0.00 C ATOM 284 C ALA A 21 -3.524 -8.976 0.992 1.00 0.00 C ATOM 285 O ALA A 21 -2.407 -9.467 0.820 1.00 0.00 O ATOM 286 CB ALA A 21 -5.549 -10.123 1.924 1.00 0.00 C ATOM 0 H ALA A 21 -5.759 -7.979 3.040 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.684 -9.825 2.940 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.229 -11.043 1.435 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.084 -10.367 2.842 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.208 -9.568 1.256 1.00 0.00 H new ATOM 292 N ASN A 22 -4.065 -8.102 0.151 1.00 0.00 N ATOM 293 CA ASN A 22 -3.369 -7.658 -1.053 1.00 0.00 C ATOM 294 C ASN A 22 -2.159 -6.803 -0.699 1.00 0.00 C ATOM 295 O ASN A 22 -1.110 -6.902 -1.331 1.00 0.00 O ATOM 296 CB ASN A 22 -4.303 -6.867 -1.971 1.00 0.00 C ATOM 297 CG ASN A 22 -5.422 -7.708 -2.548 1.00 0.00 C ATOM 298 OD1 ASN A 22 -5.181 -8.678 -3.261 1.00 0.00 O ATOM 299 ND2 ASN A 22 -6.651 -7.334 -2.249 1.00 0.00 N ATOM 0 H ASN A 22 -4.987 -7.685 0.281 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.031 -8.550 -1.580 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.733 -6.035 -1.413 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.722 -6.437 -2.787 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.447 -7.858 -2.614 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -6.806 -6.521 -1.653 1.00 0.00 H new ATOM 305 N CYS A 23 -2.328 -5.935 0.287 1.00 0.00 N ATOM 306 CA CYS A 23 -1.270 -5.023 0.704 1.00 0.00 C ATOM 307 C CYS A 23 -0.035 -5.785 1.202 1.00 0.00 C ATOM 308 O CYS A 23 1.097 -5.345 0.995 1.00 0.00 O ATOM 309 CB CYS A 23 -1.788 -4.084 1.795 1.00 0.00 C ATOM 310 SG CYS A 23 -0.569 -2.882 2.376 1.00 0.00 S ATOM 0 H CYS A 23 -3.194 -5.842 0.818 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.970 -4.436 -0.164 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.658 -3.548 1.415 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.126 -4.681 2.642 1.00 0.00 H new ATOM 0 HG CYS A 23 0.627 -3.308 2.098 1.00 0.00 H new ATOM 315 N ALA A 24 -0.269 -6.879 1.926 1.00 0.00 N ATOM 316 CA ALA A 24 0.811 -7.656 2.540 1.00 0.00 C ATOM 317 C ALA A 24 1.803 -8.174 1.501 1.00 0.00 C ATOM 318 O ALA A 24 3.011 -8.008 1.659 1.00 0.00 O ATOM 319 CB ALA A 24 0.241 -8.815 3.345 1.00 0.00 C ATOM 0 H ALA A 24 -1.202 -7.250 2.103 1.00 0.00 H new ATOM 0 HA ALA A 24 1.353 -6.987 3.209 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.056 -9.382 3.794 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.408 -8.428 4.131 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.334 -9.467 2.687 1.00 0.00 H new ATOM 325 N ARG A 25 1.293 -8.785 0.432 1.00 0.00 N ATOM 326 CA ARG A 25 2.157 -9.299 -0.630 1.00 0.00 C ATOM 327 C ARG A 25 2.887 -8.155 -1.332 1.00 0.00 C ATOM 328 O ARG A 25 4.056 -8.278 -1.688 1.00 0.00 O ATOM 329 CB ARG A 25 1.369 -10.138 -1.647 1.00 0.00 C ATOM 330 CG ARG A 25 0.264 -9.384 -2.366 1.00 0.00 C ATOM 331 CD ARG A 25 -0.434 -10.260 -3.392 1.00 0.00 C ATOM 332 NE ARG A 25 -1.524 -9.551 -4.062 1.00 0.00 N ATOM 333 CZ ARG A 25 -2.292 -10.085 -5.014 1.00 0.00 C ATOM 334 NH1 ARG A 25 -2.013 -11.284 -5.509 1.00 0.00 N ATOM 335 NH2 ARG A 25 -3.319 -9.399 -5.498 1.00 0.00 N ATOM 0 H ARG A 25 0.296 -8.935 0.279 1.00 0.00 H new ATOM 0 HA ARG A 25 2.895 -9.952 -0.164 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.063 -10.533 -2.388 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.932 -10.993 -1.132 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.464 -9.023 -1.639 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.683 -8.507 -2.860 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.290 -10.598 -4.134 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.827 -11.151 -2.902 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.709 -8.587 -3.784 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.207 -11.804 -5.162 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.605 -11.686 -6.236 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.521 -8.464 -5.143 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.907 -9.806 -6.226 1.00 0.00 H new ATOM 346 N HIS A 26 2.196 -7.035 -1.491 1.00 0.00 N ATOM 347 CA HIS A 26 2.772 -5.848 -2.103 1.00 0.00 C ATOM 348 C HIS A 26 3.945 -5.298 -1.286 1.00 0.00 C ATOM 349 O HIS A 26 4.913 -4.808 -1.847 1.00 0.00 O ATOM 350 CB HIS A 26 1.696 -4.762 -2.232 1.00 0.00 C ATOM 351 CG HIS A 26 2.237 -3.420 -2.622 1.00 0.00 C ATOM 352 ND1 HIS A 26 2.686 -3.082 -3.883 1.00 0.00 N ATOM 353 CD2 HIS A 26 2.497 -2.350 -1.836 1.00 0.00 C ATOM 354 CE1 HIS A 26 3.195 -1.841 -3.811 1.00 0.00 C ATOM 355 NE2 HIS A 26 3.097 -1.361 -2.586 1.00 0.00 N ATOM 0 H HIS A 26 1.225 -6.924 -1.200 1.00 0.00 H new ATOM 0 HA HIS A 26 3.147 -6.131 -3.087 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.962 -5.077 -2.973 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.170 -4.670 -1.282 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.640 -3.668 -4.717 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.269 -2.281 -0.782 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.627 -1.307 -4.645 1.00 0.00 H new ATOM 362 N LEU A 27 3.739 -5.191 0.020 1.00 0.00 N ATOM 363 CA LEU A 27 4.653 -4.459 0.901 1.00 0.00 C ATOM 364 C LEU A 27 6.120 -4.849 0.700 1.00 0.00 C ATOM 365 O LEU A 27 7.012 -4.002 0.791 1.00 0.00 O ATOM 366 CB LEU A 27 4.249 -4.681 2.359 1.00 0.00 C ATOM 367 CG LEU A 27 5.040 -3.868 3.388 1.00 0.00 C ATOM 368 CD1 LEU A 27 4.866 -2.376 3.130 1.00 0.00 C ATOM 369 CD2 LEU A 27 4.595 -4.221 4.803 1.00 0.00 C ATOM 0 H LEU A 27 2.940 -5.605 0.501 1.00 0.00 H new ATOM 0 HA LEU A 27 4.571 -3.404 0.642 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.191 -4.441 2.466 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.361 -5.740 2.593 1.00 0.00 H new ATOM 0 HG LEU A 27 6.097 -4.116 3.289 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.434 -1.810 3.869 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.229 -2.135 2.131 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.811 -2.114 3.205 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.167 -3.634 5.521 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.534 -3.999 4.917 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.765 -5.282 4.984 1.00 0.00 H new ATOM 380 N LYS A 28 6.367 -6.134 0.496 1.00 0.00 N ATOM 381 CA LYS A 28 7.729 -6.646 0.368 1.00 0.00 C ATOM 382 C LYS A 28 8.500 -6.026 -0.803 1.00 0.00 C ATOM 383 O LYS A 28 9.724 -5.994 -0.768 1.00 0.00 O ATOM 384 CB LYS A 28 7.743 -8.176 0.289 1.00 0.00 C ATOM 385 CG LYS A 28 6.989 -8.765 -0.889 1.00 0.00 C ATOM 386 CD LYS A 28 6.942 -10.284 -0.790 1.00 0.00 C ATOM 387 CE LYS A 28 6.183 -10.906 -1.948 1.00 0.00 C ATOM 388 NZ LYS A 28 6.872 -10.695 -3.248 1.00 0.00 N ATOM 0 H LYS A 28 5.641 -6.846 0.415 1.00 0.00 H new ATOM 0 HA LYS A 28 8.253 -6.342 1.275 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.779 -8.513 0.243 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.318 -8.576 1.210 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.975 -8.365 -0.915 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.472 -8.471 -1.821 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.958 -10.678 -0.769 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.470 -10.572 0.149 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.065 -11.975 -1.771 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.182 -10.478 -1.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.405 -11.261 -3.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.828 -9.688 -3.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.867 -10.988 -3.165 1.00 0.00 H new ATOM 398 N VAL A 29 7.808 -5.500 -1.820 1.00 0.00 N ATOM 399 CA VAL A 29 8.502 -4.850 -2.941 1.00 0.00 C ATOM 400 C VAL A 29 9.381 -3.706 -2.448 1.00 0.00 C ATOM 401 O VAL A 29 10.468 -3.471 -2.965 1.00 0.00 O ATOM 402 CB VAL A 29 7.555 -4.301 -4.034 1.00 0.00 C ATOM 403 CG1 VAL A 29 6.732 -5.414 -4.643 1.00 0.00 C ATOM 404 CG2 VAL A 29 6.657 -3.188 -3.509 1.00 0.00 C ATOM 0 H VAL A 29 6.791 -5.509 -1.892 1.00 0.00 H new ATOM 0 HA VAL A 29 9.105 -5.638 -3.392 1.00 0.00 H new ATOM 0 HB VAL A 29 8.182 -3.868 -4.814 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.074 -5.003 -5.409 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.395 -6.153 -5.093 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.133 -5.890 -3.867 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.010 -2.834 -4.311 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.046 -3.569 -2.691 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.272 -2.364 -3.148 1.00 0.00 H new ATOM 414 N HIS A 30 8.911 -3.004 -1.435 1.00 0.00 N ATOM 415 CA HIS A 30 9.661 -1.899 -0.883 1.00 0.00 C ATOM 416 C HIS A 30 10.801 -2.428 -0.046 1.00 0.00 C ATOM 417 O HIS A 30 11.946 -1.995 -0.178 1.00 0.00 O ATOM 418 CB HIS A 30 8.751 -1.014 -0.037 1.00 0.00 C ATOM 419 CG HIS A 30 7.633 -0.375 -0.815 1.00 0.00 C ATOM 420 ND1 HIS A 30 7.816 0.498 -1.868 1.00 0.00 N ATOM 421 CD2 HIS A 30 6.289 -0.502 -0.674 1.00 0.00 C ATOM 422 CE1 HIS A 30 6.601 0.864 -2.316 1.00 0.00 C ATOM 423 NE2 HIS A 30 5.647 0.289 -1.618 1.00 0.00 N ATOM 0 H HIS A 30 8.015 -3.181 -0.980 1.00 0.00 H new ATOM 0 HA HIS A 30 10.065 -1.299 -1.698 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.325 -1.612 0.769 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.351 -0.232 0.429 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.713 0.810 -2.240 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.795 -1.122 0.059 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.432 1.541 -3.140 1.00 0.00 H new ATOM 430 N THR A 31 10.492 -3.404 0.779 1.00 0.00 N ATOM 431 CA THR A 31 11.489 -4.038 1.604 1.00 0.00 C ATOM 432 C THR A 31 12.206 -5.178 0.866 1.00 0.00 C ATOM 433 O THR A 31 12.511 -6.208 1.468 1.00 0.00 O ATOM 434 CB THR A 31 10.849 -4.569 2.901 1.00 0.00 C ATOM 435 OG1 THR A 31 9.824 -5.525 2.592 1.00 0.00 O ATOM 436 CG2 THR A 31 10.255 -3.431 3.719 1.00 0.00 C ATOM 0 H THR A 31 9.549 -3.776 0.895 1.00 0.00 H new ATOM 0 HA THR A 31 12.236 -3.283 1.850 1.00 0.00 H new ATOM 0 HB THR A 31 11.629 -5.052 3.490 1.00 0.00 H new ATOM 0 HG1 THR A 31 9.425 -5.857 3.423 1.00 0.00 H new ATOM 0 HG21 THR A 31 9.809 -3.831 4.630 1.00 0.00 H new ATOM 0 HG22 THR A 31 11.041 -2.722 3.981 1.00 0.00 H new ATOM 0 HG23 THR A 31 9.489 -2.923 3.133 1.00 0.00 H new ATOM 444 N ASP A 32 12.518 -4.982 -0.422 1.00 0.00 N ATOM 445 CA ASP A 32 13.253 -5.996 -1.192 1.00 0.00 C ATOM 446 C ASP A 32 13.683 -5.471 -2.562 1.00 0.00 C ATOM 447 O ASP A 32 14.878 -5.293 -2.808 1.00 0.00 O ATOM 448 CB ASP A 32 12.404 -7.268 -1.370 1.00 0.00 C ATOM 449 CG ASP A 32 13.119 -8.382 -2.121 1.00 0.00 C ATOM 450 OD1 ASP A 32 13.456 -8.202 -3.309 1.00 0.00 O ATOM 451 OD2 ASP A 32 13.336 -9.458 -1.527 1.00 0.00 O ATOM 0 H ASP A 32 12.277 -4.142 -0.948 1.00 0.00 H new ATOM 0 HA ASP A 32 14.151 -6.237 -0.623 1.00 0.00 H new ATOM 0 HB2 ASP A 32 12.108 -7.636 -0.388 1.00 0.00 H new ATOM 0 HB3 ASP A 32 11.489 -7.011 -1.904 1.00 0.00 H new ATOM 455 N THR A 33 12.732 -5.242 -3.467 1.00 0.00 N ATOM 456 CA THR A 33 13.074 -4.783 -4.811 1.00 0.00 C ATOM 457 C THR A 33 13.257 -3.263 -4.855 1.00 0.00 C ATOM 458 O THR A 33 12.979 -2.614 -5.862 1.00 0.00 O ATOM 459 CB THR A 33 12.055 -5.257 -5.884 1.00 0.00 C ATOM 460 OG1 THR A 33 12.485 -4.858 -7.192 1.00 0.00 O ATOM 461 CG2 THR A 33 10.658 -4.710 -5.639 1.00 0.00 C ATOM 0 H THR A 33 11.734 -5.365 -3.297 1.00 0.00 H new ATOM 0 HA THR A 33 14.029 -5.246 -5.060 1.00 0.00 H new ATOM 0 HB THR A 33 12.013 -6.344 -5.814 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.728 -3.909 -7.181 1.00 0.00 H new ATOM 0 HG21 THR A 33 9.984 -5.071 -6.416 1.00 0.00 H new ATOM 0 HG22 THR A 33 10.301 -5.046 -4.665 1.00 0.00 H new ATOM 0 HG23 THR A 33 10.685 -3.621 -5.659 1.00 0.00 H new ATOM 469 N LEU A 34 13.871 -2.736 -3.804 1.00 0.00 N ATOM 470 CA LEU A 34 14.261 -1.332 -3.752 1.00 0.00 C ATOM 471 C LEU A 34 15.612 -1.209 -3.072 1.00 0.00 C ATOM 472 O LEU A 34 15.846 -0.311 -2.264 1.00 0.00 O ATOM 473 CB LEU A 34 13.234 -0.479 -2.999 1.00 0.00 C ATOM 474 CG LEU A 34 11.861 -0.340 -3.654 1.00 0.00 C ATOM 475 CD1 LEU A 34 10.967 0.546 -2.807 1.00 0.00 C ATOM 476 CD2 LEU A 34 11.987 0.231 -5.056 1.00 0.00 C ATOM 0 H LEU A 34 14.112 -3.266 -2.967 1.00 0.00 H new ATOM 0 HA LEU A 34 14.315 -0.963 -4.776 1.00 0.00 H new ATOM 0 HB2 LEU A 34 13.098 -0.905 -2.005 1.00 0.00 H new ATOM 0 HB3 LEU A 34 13.651 0.519 -2.863 1.00 0.00 H new ATOM 0 HG LEU A 34 11.413 -1.331 -3.727 1.00 0.00 H new ATOM 0 HD11 LEU A 34 9.991 0.639 -3.283 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.848 0.104 -1.818 1.00 0.00 H new ATOM 0 HD13 LEU A 34 11.419 1.533 -2.711 1.00 0.00 H new ATOM 0 HD21 LEU A 34 10.997 0.321 -5.503 1.00 0.00 H new ATOM 0 HD22 LEU A 34 12.454 1.215 -5.008 1.00 0.00 H new ATOM 0 HD23 LEU A 34 12.601 -0.432 -5.665 1.00 0.00 H new ATOM 487 N SER A 35 16.505 -2.106 -3.441 1.00 0.00 N ATOM 488 CA SER A 35 17.856 -2.118 -2.924 1.00 0.00 C ATOM 489 C SER A 35 18.728 -2.941 -3.859 1.00 0.00 C ATOM 490 O SER A 35 19.959 -2.773 -3.848 1.00 0.00 O ATOM 491 CB SER A 35 17.879 -2.685 -1.498 1.00 0.00 C ATOM 492 OG SER A 35 17.285 -3.975 -1.443 1.00 0.00 O ATOM 493 OXT SER A 35 18.151 -3.724 -4.647 1.00 0.00 O ATOM 0 H SER A 35 16.311 -2.850 -4.111 1.00 0.00 H new ATOM 0 HA SER A 35 18.245 -1.101 -2.875 1.00 0.00 H new ATOM 0 HB2 SER A 35 18.908 -2.741 -1.144 1.00 0.00 H new ATOM 0 HB3 SER A 35 17.348 -2.009 -0.828 1.00 0.00 H new ATOM 0 HG SER A 35 17.316 -4.310 -0.523 1.00 0.00 H new TER 498 SER A 35 HETATM 499 ZN ZN A 36 3.713 0.386 -1.956 1.00 0.00 ZN