USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 192 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 77 HIS HE2 : A 77 HIS NE2 : A 85 ZNZN :(H bumps) USER MOD NoAdj-H: A 81 HIS HE2 : A 81 HIS NE2 : A 85 ZNZN :(H bumps) USER MOD Set 1.1: A 68 CYS SG : rot 180:sc= -0.581 USER MOD Set 1.2: A 74 MET CE :methyl 129:sc= 0 (180deg=-0.0903) USER MOD Single : A 59 TYR OH : rot 180:sc= -3.14! USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 75 GLN : amide:sc= -1.45 K(o=-1.4,f=-0.42) USER MOD Single : A 78 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 82 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 56 12.823 -6.349 -0.255 1.00 0.00 N ATOM 2 CA ALA A 56 11.642 -5.569 -0.724 1.00 0.00 C ATOM 3 C ALA A 56 10.418 -6.485 -0.783 1.00 0.00 C ATOM 4 O ALA A 56 10.519 -7.653 -1.098 1.00 0.00 O ATOM 5 CB ALA A 56 11.925 -5.006 -2.119 1.00 0.00 C ATOM 0 HA ALA A 56 11.449 -4.749 -0.033 1.00 0.00 H new ATOM 0 HB1 ALA A 56 11.062 -4.436 -2.463 1.00 0.00 H new ATOM 0 HB2 ALA A 56 12.798 -4.355 -2.078 1.00 0.00 H new ATOM 0 HB3 ALA A 56 12.117 -5.826 -2.811 1.00 0.00 H new ATOM 13 N ALA A 57 9.260 -5.963 -0.482 1.00 0.00 N ATOM 14 CA ALA A 57 8.031 -6.803 -0.521 1.00 0.00 C ATOM 15 C ALA A 57 7.263 -6.524 -1.815 1.00 0.00 C ATOM 16 O ALA A 57 7.520 -5.556 -2.503 1.00 0.00 O ATOM 17 CB ALA A 57 7.144 -6.468 0.680 1.00 0.00 C ATOM 0 H ALA A 57 9.113 -4.991 -0.211 1.00 0.00 H new ATOM 0 HA ALA A 57 8.310 -7.856 -0.483 1.00 0.00 H new ATOM 0 HB1 ALA A 57 6.245 -7.083 0.651 1.00 0.00 H new ATOM 0 HB2 ALA A 57 7.690 -6.667 1.602 1.00 0.00 H new ATOM 0 HB3 ALA A 57 6.865 -5.415 0.644 1.00 0.00 H new ATOM 23 N PRO A 58 6.325 -7.372 -2.139 1.00 0.00 N ATOM 24 CA PRO A 58 5.493 -7.229 -3.368 1.00 0.00 C ATOM 25 C PRO A 58 4.994 -5.796 -3.571 1.00 0.00 C ATOM 26 O PRO A 58 5.361 -5.128 -4.517 1.00 0.00 O ATOM 27 CB PRO A 58 4.319 -8.172 -3.113 1.00 0.00 C ATOM 28 CG PRO A 58 4.858 -9.228 -2.206 1.00 0.00 C ATOM 29 CD PRO A 58 5.953 -8.567 -1.364 1.00 0.00 C ATOM 0 HA PRO A 58 6.057 -7.463 -4.271 1.00 0.00 H new ATOM 0 HB2 PRO A 58 3.483 -7.645 -2.652 1.00 0.00 H new ATOM 0 HB3 PRO A 58 3.950 -8.603 -4.044 1.00 0.00 H new ATOM 0 HG2 PRO A 58 4.070 -9.631 -1.569 1.00 0.00 H new ATOM 0 HG3 PRO A 58 5.261 -10.062 -2.780 1.00 0.00 H new ATOM 0 HD2 PRO A 58 5.588 -8.302 -0.372 1.00 0.00 H new ATOM 0 HD3 PRO A 58 6.805 -9.233 -1.223 1.00 0.00 H new ATOM 37 N TYR A 59 4.155 -5.321 -2.692 1.00 0.00 N ATOM 38 CA TYR A 59 3.631 -3.936 -2.838 1.00 0.00 C ATOM 39 C TYR A 59 4.312 -3.019 -1.820 1.00 0.00 C ATOM 40 O TYR A 59 3.944 -2.975 -0.662 1.00 0.00 O ATOM 41 CB TYR A 59 2.120 -3.939 -2.597 1.00 0.00 C ATOM 42 CG TYR A 59 1.449 -4.812 -3.629 1.00 0.00 C ATOM 43 CD1 TYR A 59 1.302 -4.355 -4.945 1.00 0.00 C ATOM 44 CD2 TYR A 59 0.974 -6.080 -3.272 1.00 0.00 C ATOM 45 CE1 TYR A 59 0.680 -5.166 -5.903 1.00 0.00 C ATOM 46 CE2 TYR A 59 0.353 -6.890 -4.229 1.00 0.00 C ATOM 47 CZ TYR A 59 0.207 -6.433 -5.544 1.00 0.00 C ATOM 48 OH TYR A 59 -0.406 -7.233 -6.488 1.00 0.00 O ATOM 0 H TYR A 59 3.810 -5.833 -1.880 1.00 0.00 H new ATOM 0 HA TYR A 59 3.839 -3.572 -3.844 1.00 0.00 H new ATOM 0 HB2 TYR A 59 1.901 -4.308 -1.595 1.00 0.00 H new ATOM 0 HB3 TYR A 59 1.729 -2.923 -2.655 1.00 0.00 H new ATOM 0 HD1 TYR A 59 1.668 -3.377 -5.221 1.00 0.00 H new ATOM 0 HD2 TYR A 59 1.087 -6.433 -2.258 1.00 0.00 H new ATOM 0 HE1 TYR A 59 0.566 -4.814 -6.918 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -0.014 -7.868 -3.953 1.00 0.00 H new ATOM 0 HH TYR A 59 -0.674 -8.080 -6.074 1.00 0.00 H new ATOM 58 N ARG A 60 5.303 -2.285 -2.248 1.00 0.00 N ATOM 59 CA ARG A 60 6.013 -1.367 -1.313 1.00 0.00 C ATOM 60 C ARG A 60 5.693 0.081 -1.692 1.00 0.00 C ATOM 61 O ARG A 60 6.372 0.685 -2.496 1.00 0.00 O ATOM 62 CB ARG A 60 7.522 -1.600 -1.419 1.00 0.00 C ATOM 63 CG ARG A 60 8.257 -0.656 -0.465 1.00 0.00 C ATOM 64 CD ARG A 60 8.359 -1.301 0.919 1.00 0.00 C ATOM 65 NE ARG A 60 9.418 -0.612 1.709 1.00 0.00 N ATOM 66 CZ ARG A 60 10.652 -1.033 1.654 1.00 0.00 C ATOM 67 NH1 ARG A 60 10.956 -2.062 0.910 1.00 0.00 N ATOM 68 NH2 ARG A 60 11.580 -0.428 2.342 1.00 0.00 N ATOM 0 H ARG A 60 5.652 -2.282 -3.206 1.00 0.00 H new ATOM 0 HA ARG A 60 5.688 -1.560 -0.291 1.00 0.00 H new ATOM 0 HB2 ARG A 60 7.758 -2.636 -1.175 1.00 0.00 H new ATOM 0 HB3 ARG A 60 7.855 -1.430 -2.443 1.00 0.00 H new ATOM 0 HG2 ARG A 60 9.253 -0.437 -0.850 1.00 0.00 H new ATOM 0 HG3 ARG A 60 7.726 0.294 -0.396 1.00 0.00 H new ATOM 0 HD2 ARG A 60 7.402 -1.232 1.436 1.00 0.00 H new ATOM 0 HD3 ARG A 60 8.594 -2.361 0.822 1.00 0.00 H new ATOM 0 HE ARG A 60 9.178 0.189 2.293 1.00 0.00 H new ATOM 0 HH11 ARG A 60 10.229 -2.535 0.373 1.00 0.00 H new ATOM 0 HH12 ARG A 60 11.920 -2.392 0.866 1.00 0.00 H new ATOM 0 HH21 ARG A 60 11.342 0.375 2.924 1.00 0.00 H new ATOM 0 HH22 ARG A 60 12.544 -0.758 2.298 1.00 0.00 H new ATOM 82 N CYS A 61 4.662 0.639 -1.120 1.00 0.00 N ATOM 83 CA CYS A 61 4.297 2.046 -1.450 1.00 0.00 C ATOM 84 C CYS A 61 5.057 3.006 -0.529 1.00 0.00 C ATOM 85 O CYS A 61 4.815 3.056 0.661 1.00 0.00 O ATOM 86 CB CYS A 61 2.792 2.241 -1.248 1.00 0.00 C ATOM 87 SG CYS A 61 2.365 3.977 -1.530 1.00 0.00 S ATOM 0 H CYS A 61 4.056 0.182 -0.438 1.00 0.00 H new ATOM 0 HA CYS A 61 4.560 2.253 -2.487 1.00 0.00 H new ATOM 0 HB2 CYS A 61 2.236 1.603 -1.935 1.00 0.00 H new ATOM 0 HB3 CYS A 61 2.509 1.945 -0.238 1.00 0.00 H new ATOM 92 N PRO A 62 5.970 3.767 -1.078 1.00 0.00 N ATOM 93 CA PRO A 62 6.778 4.745 -0.299 1.00 0.00 C ATOM 94 C PRO A 62 6.028 6.062 -0.078 1.00 0.00 C ATOM 95 O PRO A 62 6.264 6.770 0.880 1.00 0.00 O ATOM 96 CB PRO A 62 8.001 4.971 -1.185 1.00 0.00 C ATOM 97 CG PRO A 62 7.520 4.750 -2.583 1.00 0.00 C ATOM 98 CD PRO A 62 6.337 3.778 -2.503 1.00 0.00 C ATOM 0 HA PRO A 62 7.019 4.380 0.699 1.00 0.00 H new ATOM 0 HB2 PRO A 62 8.397 5.979 -1.060 1.00 0.00 H new ATOM 0 HB3 PRO A 62 8.804 4.279 -0.931 1.00 0.00 H new ATOM 0 HG2 PRO A 62 7.215 5.692 -3.039 1.00 0.00 H new ATOM 0 HG3 PRO A 62 8.316 4.338 -3.204 1.00 0.00 H new ATOM 0 HD2 PRO A 62 5.506 4.111 -3.125 1.00 0.00 H new ATOM 0 HD3 PRO A 62 6.616 2.783 -2.849 1.00 0.00 H new ATOM 106 N LEU A 63 5.125 6.392 -0.960 1.00 0.00 N ATOM 107 CA LEU A 63 4.358 7.661 -0.807 1.00 0.00 C ATOM 108 C LEU A 63 3.954 7.842 0.657 1.00 0.00 C ATOM 109 O LEU A 63 3.994 8.933 1.192 1.00 0.00 O ATOM 110 CB LEU A 63 3.100 7.606 -1.677 1.00 0.00 C ATOM 111 CG LEU A 63 3.480 7.215 -3.106 1.00 0.00 C ATOM 112 CD1 LEU A 63 2.263 6.613 -3.811 1.00 0.00 C ATOM 113 CD2 LEU A 63 3.945 8.458 -3.867 1.00 0.00 C ATOM 0 H LEU A 63 4.885 5.837 -1.781 1.00 0.00 H new ATOM 0 HA LEU A 63 4.981 8.499 -1.119 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.394 6.884 -1.267 1.00 0.00 H new ATOM 0 HB3 LEU A 63 2.602 8.575 -1.675 1.00 0.00 H new ATOM 0 HG LEU A 63 4.285 6.481 -3.080 1.00 0.00 H new ATOM 0 HD11 LEU A 63 2.533 6.334 -4.829 1.00 0.00 H new ATOM 0 HD12 LEU A 63 1.929 5.728 -3.269 1.00 0.00 H new ATOM 0 HD13 LEU A 63 1.458 7.347 -3.838 1.00 0.00 H new ATOM 0 HD21 LEU A 63 4.216 8.181 -4.886 1.00 0.00 H new ATOM 0 HD22 LEU A 63 3.139 9.191 -3.893 1.00 0.00 H new ATOM 0 HD23 LEU A 63 4.812 8.889 -3.365 1.00 0.00 H new ATOM 125 N CYS A 64 3.563 6.782 1.310 1.00 0.00 N ATOM 126 CA CYS A 64 3.156 6.896 2.738 1.00 0.00 C ATOM 127 C CYS A 64 3.988 5.930 3.580 1.00 0.00 C ATOM 128 O CYS A 64 3.984 5.987 4.794 1.00 0.00 O ATOM 129 CB CYS A 64 1.673 6.546 2.875 1.00 0.00 C ATOM 130 SG CYS A 64 1.211 5.360 1.588 1.00 0.00 S ATOM 0 H CYS A 64 3.508 5.843 0.916 1.00 0.00 H new ATOM 0 HA CYS A 64 3.321 7.916 3.084 1.00 0.00 H new ATOM 0 HB2 CYS A 64 1.478 6.124 3.861 1.00 0.00 H new ATOM 0 HB3 CYS A 64 1.066 7.447 2.789 1.00 0.00 H new ATOM 135 N ARG A 65 4.703 5.042 2.945 1.00 0.00 N ATOM 136 CA ARG A 65 5.537 4.073 3.709 1.00 0.00 C ATOM 137 C ARG A 65 4.675 2.883 4.133 1.00 0.00 C ATOM 138 O ARG A 65 4.169 2.833 5.237 1.00 0.00 O ATOM 139 CB ARG A 65 6.103 4.762 4.952 1.00 0.00 C ATOM 140 CG ARG A 65 7.481 4.183 5.276 1.00 0.00 C ATOM 141 CD ARG A 65 7.346 2.700 5.625 1.00 0.00 C ATOM 142 NE ARG A 65 8.686 2.150 5.975 1.00 0.00 N ATOM 143 CZ ARG A 65 8.928 0.877 5.820 1.00 0.00 C ATOM 144 NH1 ARG A 65 7.998 0.086 5.361 1.00 0.00 N ATOM 145 NH2 ARG A 65 10.102 0.396 6.126 1.00 0.00 N ATOM 0 H ARG A 65 4.745 4.946 1.930 1.00 0.00 H new ATOM 0 HA ARG A 65 6.356 3.722 3.082 1.00 0.00 H new ATOM 0 HB2 ARG A 65 6.179 5.836 4.782 1.00 0.00 H new ATOM 0 HB3 ARG A 65 5.430 4.620 5.797 1.00 0.00 H new ATOM 0 HG2 ARG A 65 8.148 4.307 4.423 1.00 0.00 H new ATOM 0 HG3 ARG A 65 7.927 4.724 6.111 1.00 0.00 H new ATOM 0 HD2 ARG A 65 6.659 2.573 6.461 1.00 0.00 H new ATOM 0 HD3 ARG A 65 6.925 2.153 4.781 1.00 0.00 H new ATOM 0 HE ARG A 65 9.413 2.768 6.335 1.00 0.00 H new ATOM 0 HH11 ARG A 65 7.080 0.462 5.123 1.00 0.00 H new ATOM 0 HH12 ARG A 65 8.188 -0.909 5.240 1.00 0.00 H new ATOM 0 HH21 ARG A 65 10.829 1.015 6.486 1.00 0.00 H new ATOM 0 HH22 ARG A 65 10.293 -0.599 6.005 1.00 0.00 H new ATOM 159 N ALA A 66 4.502 1.923 3.266 1.00 0.00 N ATOM 160 CA ALA A 66 3.672 0.740 3.623 1.00 0.00 C ATOM 161 C ALA A 66 4.150 -0.480 2.833 1.00 0.00 C ATOM 162 O ALA A 66 4.616 -0.366 1.717 1.00 0.00 O ATOM 163 CB ALA A 66 2.207 1.022 3.283 1.00 0.00 C ATOM 0 H ALA A 66 4.900 1.908 2.327 1.00 0.00 H new ATOM 0 HA ALA A 66 3.767 0.542 4.691 1.00 0.00 H new ATOM 0 HB1 ALA A 66 1.600 0.156 3.544 1.00 0.00 H new ATOM 0 HB2 ALA A 66 1.863 1.890 3.846 1.00 0.00 H new ATOM 0 HB3 ALA A 66 2.113 1.222 2.216 1.00 0.00 H new ATOM 169 N GLY A 67 4.035 -1.647 3.405 1.00 0.00 N ATOM 170 CA GLY A 67 4.480 -2.875 2.689 1.00 0.00 C ATOM 171 C GLY A 67 3.486 -4.005 2.959 1.00 0.00 C ATOM 172 O GLY A 67 3.420 -4.540 4.048 1.00 0.00 O ATOM 0 H GLY A 67 3.652 -1.803 4.337 1.00 0.00 H new ATOM 0 HA2 GLY A 67 4.547 -2.682 1.618 1.00 0.00 H new ATOM 0 HA3 GLY A 67 5.476 -3.164 3.023 1.00 0.00 H new ATOM 176 N CYS A 68 2.710 -4.373 1.976 1.00 0.00 N ATOM 177 CA CYS A 68 1.719 -5.468 2.182 1.00 0.00 C ATOM 178 C CYS A 68 1.707 -6.382 0.954 1.00 0.00 C ATOM 179 O CYS A 68 1.635 -5.923 -0.168 1.00 0.00 O ATOM 180 CB CYS A 68 0.328 -4.863 2.383 1.00 0.00 C ATOM 181 SG CYS A 68 0.489 -3.129 2.875 1.00 0.00 S ATOM 0 H CYS A 68 2.719 -3.964 1.042 1.00 0.00 H new ATOM 0 HA CYS A 68 1.994 -6.048 3.063 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -0.250 -4.938 1.462 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -0.215 -5.420 3.146 1.00 0.00 H new ATOM 0 HG CYS A 68 -0.693 -2.614 3.044 1.00 0.00 H new ATOM 187 N PRO A 69 1.778 -7.670 1.166 1.00 0.00 N ATOM 188 CA PRO A 69 1.777 -8.668 0.059 1.00 0.00 C ATOM 189 C PRO A 69 0.397 -8.819 -0.586 1.00 0.00 C ATOM 190 O PRO A 69 0.230 -9.525 -1.561 1.00 0.00 O ATOM 191 CB PRO A 69 2.195 -9.972 0.741 1.00 0.00 C ATOM 192 CG PRO A 69 1.806 -9.813 2.174 1.00 0.00 C ATOM 193 CD PRO A 69 1.867 -8.316 2.486 1.00 0.00 C ATOM 0 HA PRO A 69 2.441 -8.370 -0.753 1.00 0.00 H new ATOM 0 HB2 PRO A 69 1.694 -10.829 0.291 1.00 0.00 H new ATOM 0 HB3 PRO A 69 3.267 -10.141 0.641 1.00 0.00 H new ATOM 0 HG2 PRO A 69 0.803 -10.203 2.348 1.00 0.00 H new ATOM 0 HG3 PRO A 69 2.482 -10.371 2.822 1.00 0.00 H new ATOM 0 HD2 PRO A 69 1.047 -8.010 3.135 1.00 0.00 H new ATOM 0 HD3 PRO A 69 2.793 -8.053 2.997 1.00 0.00 H new ATOM 201 N SER A 70 -0.593 -8.157 -0.053 1.00 0.00 N ATOM 202 CA SER A 70 -1.957 -8.263 -0.641 1.00 0.00 C ATOM 203 C SER A 70 -2.240 -7.024 -1.492 1.00 0.00 C ATOM 204 O SER A 70 -1.930 -5.913 -1.109 1.00 0.00 O ATOM 205 CB SER A 70 -2.990 -8.358 0.483 1.00 0.00 C ATOM 206 OG SER A 70 -3.513 -9.679 0.530 1.00 0.00 O ATOM 0 H SER A 70 -0.516 -7.549 0.762 1.00 0.00 H new ATOM 0 HA SER A 70 -2.018 -9.155 -1.265 1.00 0.00 H new ATOM 0 HB2 SER A 70 -2.530 -8.102 1.438 1.00 0.00 H new ATOM 0 HB3 SER A 70 -3.794 -7.642 0.315 1.00 0.00 H new ATOM 0 HG SER A 70 -4.174 -9.744 1.251 1.00 0.00 H new ATOM 212 N LEU A 71 -2.826 -7.205 -2.642 1.00 0.00 N ATOM 213 CA LEU A 71 -3.129 -6.037 -3.515 1.00 0.00 C ATOM 214 C LEU A 71 -4.449 -5.400 -3.075 1.00 0.00 C ATOM 215 O LEU A 71 -4.572 -4.193 -3.000 1.00 0.00 O ATOM 216 CB LEU A 71 -3.248 -6.503 -4.968 1.00 0.00 C ATOM 217 CG LEU A 71 -2.818 -5.372 -5.903 1.00 0.00 C ATOM 218 CD1 LEU A 71 -2.762 -5.892 -7.342 1.00 0.00 C ATOM 219 CD2 LEU A 71 -3.828 -4.227 -5.815 1.00 0.00 C ATOM 0 H LEU A 71 -3.108 -8.111 -3.015 1.00 0.00 H new ATOM 0 HA LEU A 71 -2.326 -5.304 -3.433 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -2.624 -7.382 -5.132 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -4.275 -6.797 -5.184 1.00 0.00 H new ATOM 0 HG LEU A 71 -1.832 -5.012 -5.608 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -2.456 -5.086 -8.009 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -2.043 -6.709 -7.406 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -3.748 -6.252 -7.637 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -3.522 -3.420 -6.481 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -4.813 -4.588 -6.110 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -3.869 -3.856 -4.791 1.00 0.00 H new ATOM 231 N ALA A 72 -5.437 -6.201 -2.785 1.00 0.00 N ATOM 232 CA ALA A 72 -6.748 -5.641 -2.350 1.00 0.00 C ATOM 233 C ALA A 72 -6.549 -4.787 -1.097 1.00 0.00 C ATOM 234 O ALA A 72 -7.167 -3.753 -0.934 1.00 0.00 O ATOM 235 CB ALA A 72 -7.714 -6.786 -2.039 1.00 0.00 C ATOM 0 H ALA A 72 -5.393 -7.219 -2.830 1.00 0.00 H new ATOM 0 HA ALA A 72 -7.161 -5.024 -3.148 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -8.673 -6.377 -1.721 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -7.857 -7.394 -2.932 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -7.301 -7.404 -1.242 1.00 0.00 H new ATOM 241 N SER A 73 -5.691 -5.208 -0.209 1.00 0.00 N ATOM 242 CA SER A 73 -5.454 -4.418 1.033 1.00 0.00 C ATOM 243 C SER A 73 -4.640 -3.168 0.696 1.00 0.00 C ATOM 244 O SER A 73 -4.808 -2.125 1.296 1.00 0.00 O ATOM 245 CB SER A 73 -4.686 -5.272 2.042 1.00 0.00 C ATOM 246 OG SER A 73 -5.544 -6.287 2.548 1.00 0.00 O ATOM 0 H SER A 73 -5.144 -6.065 -0.289 1.00 0.00 H new ATOM 0 HA SER A 73 -6.411 -4.122 1.463 1.00 0.00 H new ATOM 0 HB2 SER A 73 -3.814 -5.721 1.567 1.00 0.00 H new ATOM 0 HB3 SER A 73 -4.319 -4.649 2.858 1.00 0.00 H new ATOM 0 HG SER A 73 -5.054 -6.837 3.194 1.00 0.00 H new ATOM 252 N MET A 74 -3.757 -3.262 -0.261 1.00 0.00 N ATOM 253 CA MET A 74 -2.933 -2.077 -0.635 1.00 0.00 C ATOM 254 C MET A 74 -3.775 -1.119 -1.480 1.00 0.00 C ATOM 255 O MET A 74 -3.736 0.082 -1.299 1.00 0.00 O ATOM 256 CB MET A 74 -1.715 -2.534 -1.441 1.00 0.00 C ATOM 257 CG MET A 74 -1.084 -1.328 -2.138 1.00 0.00 C ATOM 258 SD MET A 74 -1.196 0.121 -1.059 1.00 0.00 S ATOM 259 CE MET A 74 0.033 -0.409 0.160 1.00 0.00 C ATOM 0 H MET A 74 -3.571 -4.108 -0.800 1.00 0.00 H new ATOM 0 HA MET A 74 -2.598 -1.567 0.268 1.00 0.00 H new ATOM 0 HB2 MET A 74 -0.987 -3.009 -0.783 1.00 0.00 H new ATOM 0 HB3 MET A 74 -2.012 -3.279 -2.179 1.00 0.00 H new ATOM 0 HG2 MET A 74 -0.041 -1.537 -2.376 1.00 0.00 H new ATOM 0 HG3 MET A 74 -1.594 -1.132 -3.081 1.00 0.00 H new ATOM 0 HE1 MET A 74 0.759 0.389 0.316 1.00 0.00 H new ATOM 0 HE2 MET A 74 -0.464 -0.636 1.103 1.00 0.00 H new ATOM 0 HE3 MET A 74 0.546 -1.299 -0.204 1.00 0.00 H new ATOM 269 N GLN A 75 -4.535 -1.639 -2.405 1.00 0.00 N ATOM 270 CA GLN A 75 -5.378 -0.758 -3.261 1.00 0.00 C ATOM 271 C GLN A 75 -6.337 0.043 -2.377 1.00 0.00 C ATOM 272 O GLN A 75 -6.516 1.231 -2.558 1.00 0.00 O ATOM 273 CB GLN A 75 -6.183 -1.615 -4.241 1.00 0.00 C ATOM 274 CG GLN A 75 -6.998 -0.706 -5.164 1.00 0.00 C ATOM 275 CD GLN A 75 -8.462 -0.711 -4.721 1.00 0.00 C ATOM 276 OE1 GLN A 75 -9.238 -1.539 -5.154 1.00 0.00 O ATOM 277 NE2 GLN A 75 -8.876 0.188 -3.870 1.00 0.00 N ATOM 0 H GLN A 75 -4.608 -2.637 -2.605 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.739 -0.074 -3.819 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -5.512 -2.241 -4.829 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -6.847 -2.285 -3.694 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -6.602 0.309 -5.135 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -6.918 -1.050 -6.195 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -8.225 0.884 -3.506 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -9.851 0.195 -3.569 1.00 0.00 H new ATOM 286 N ALA A 76 -6.954 -0.597 -1.423 1.00 0.00 N ATOM 287 CA ALA A 76 -7.899 0.130 -0.530 1.00 0.00 C ATOM 288 C ALA A 76 -7.188 1.335 0.088 1.00 0.00 C ATOM 289 O ALA A 76 -7.796 2.349 0.371 1.00 0.00 O ATOM 290 CB ALA A 76 -8.376 -0.806 0.582 1.00 0.00 C ATOM 0 H ALA A 76 -6.845 -1.591 -1.223 1.00 0.00 H new ATOM 0 HA ALA A 76 -8.757 0.470 -1.109 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -9.067 -0.273 1.235 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -8.882 -1.665 0.142 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -7.519 -1.147 1.163 1.00 0.00 H new ATOM 296 N HIS A 77 -5.903 1.237 0.291 1.00 0.00 N ATOM 297 CA HIS A 77 -5.152 2.380 0.880 1.00 0.00 C ATOM 298 C HIS A 77 -4.883 3.406 -0.217 1.00 0.00 C ATOM 299 O HIS A 77 -4.797 4.593 0.028 1.00 0.00 O ATOM 300 CB HIS A 77 -3.826 1.880 1.459 1.00 0.00 C ATOM 301 CG HIS A 77 -2.803 2.983 1.401 1.00 0.00 C ATOM 302 ND1 HIS A 77 -2.797 4.031 2.307 1.00 0.00 N ATOM 303 CD2 HIS A 77 -1.747 3.212 0.553 1.00 0.00 C ATOM 304 CE1 HIS A 77 -1.767 4.837 1.986 1.00 0.00 C ATOM 305 NE2 HIS A 77 -1.094 4.384 0.925 1.00 0.00 N ATOM 0 H HIS A 77 -5.341 0.414 0.074 1.00 0.00 H new ATOM 0 HA HIS A 77 -5.736 2.838 1.679 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -3.967 1.555 2.490 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -3.475 1.015 0.897 1.00 0.00 H new ATOM 0 HD1 HIS A 77 -3.453 4.167 3.076 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -1.466 2.579 -0.276 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -1.516 5.740 2.522 1.00 0.00 H new ATOM 313 N MET A 78 -4.752 2.949 -1.430 1.00 0.00 N ATOM 314 CA MET A 78 -4.489 3.879 -2.561 1.00 0.00 C ATOM 315 C MET A 78 -5.775 4.628 -2.915 1.00 0.00 C ATOM 316 O MET A 78 -5.749 5.779 -3.303 1.00 0.00 O ATOM 317 CB MET A 78 -4.020 3.070 -3.769 1.00 0.00 C ATOM 318 CG MET A 78 -2.525 2.779 -3.638 1.00 0.00 C ATOM 319 SD MET A 78 -1.577 4.195 -4.249 1.00 0.00 S ATOM 320 CE MET A 78 -0.932 3.406 -5.744 1.00 0.00 C ATOM 0 H MET A 78 -4.816 1.964 -1.688 1.00 0.00 H new ATOM 0 HA MET A 78 -3.721 4.598 -2.278 1.00 0.00 H new ATOM 0 HB2 MET A 78 -4.579 2.136 -3.834 1.00 0.00 H new ATOM 0 HB3 MET A 78 -4.215 3.623 -4.688 1.00 0.00 H new ATOM 0 HG2 MET A 78 -2.272 2.581 -2.596 1.00 0.00 H new ATOM 0 HG3 MET A 78 -2.267 1.884 -4.204 1.00 0.00 H new ATOM 0 HE1 MET A 78 -0.306 4.114 -6.288 1.00 0.00 H new ATOM 0 HE2 MET A 78 -0.339 2.534 -5.468 1.00 0.00 H new ATOM 0 HE3 MET A 78 -1.762 3.094 -6.378 1.00 0.00 H new ATOM 330 N ARG A 79 -6.903 3.983 -2.784 1.00 0.00 N ATOM 331 CA ARG A 79 -8.190 4.657 -3.113 1.00 0.00 C ATOM 332 C ARG A 79 -8.458 5.763 -2.092 1.00 0.00 C ATOM 333 O ARG A 79 -9.273 6.639 -2.310 1.00 0.00 O ATOM 334 CB ARG A 79 -9.326 3.631 -3.070 1.00 0.00 C ATOM 335 CG ARG A 79 -10.571 4.216 -3.739 1.00 0.00 C ATOM 336 CD ARG A 79 -11.436 4.916 -2.689 1.00 0.00 C ATOM 337 NE ARG A 79 -11.984 6.179 -3.258 1.00 0.00 N ATOM 338 CZ ARG A 79 -13.121 6.650 -2.824 1.00 0.00 C ATOM 339 NH1 ARG A 79 -13.779 6.015 -1.894 1.00 0.00 N ATOM 340 NH2 ARG A 79 -13.601 7.758 -3.322 1.00 0.00 N ATOM 0 H ARG A 79 -6.988 3.018 -2.463 1.00 0.00 H new ATOM 0 HA ARG A 79 -8.132 5.091 -4.111 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -9.023 2.716 -3.579 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -9.548 3.362 -2.037 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -10.281 4.923 -4.516 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -11.141 3.424 -4.225 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -12.250 4.261 -2.378 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -10.844 5.132 -1.800 1.00 0.00 H new ATOM 0 HE ARG A 79 -11.471 6.675 -3.986 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -13.405 5.149 -1.505 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -14.668 6.384 -1.555 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -13.087 8.255 -4.050 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -14.490 8.127 -2.983 1.00 0.00 H new ATOM 354 N GLY A 80 -7.777 5.732 -0.980 1.00 0.00 N ATOM 355 CA GLY A 80 -7.989 6.783 0.055 1.00 0.00 C ATOM 356 C GLY A 80 -6.755 7.683 0.126 1.00 0.00 C ATOM 357 O GLY A 80 -6.720 8.651 0.860 1.00 0.00 O ATOM 0 H GLY A 80 -7.082 5.024 -0.743 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -8.871 7.375 -0.188 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -8.172 6.322 1.025 1.00 0.00 H new ATOM 361 N HIS A 81 -5.739 7.370 -0.631 1.00 0.00 N ATOM 362 CA HIS A 81 -4.504 8.203 -0.609 1.00 0.00 C ATOM 363 C HIS A 81 -4.876 9.672 -0.824 1.00 0.00 C ATOM 364 O HIS A 81 -4.174 10.569 -0.402 1.00 0.00 O ATOM 365 CB HIS A 81 -3.562 7.747 -1.725 1.00 0.00 C ATOM 366 CG HIS A 81 -2.200 7.472 -1.151 1.00 0.00 C ATOM 367 ND1 HIS A 81 -1.548 8.377 -0.329 1.00 0.00 N ATOM 368 CD2 HIS A 81 -1.355 6.396 -1.269 1.00 0.00 C ATOM 369 CE1 HIS A 81 -0.364 7.836 0.012 1.00 0.00 C ATOM 370 NE2 HIS A 81 -0.196 6.628 -0.535 1.00 0.00 N ATOM 0 H HIS A 81 -5.711 6.571 -1.265 1.00 0.00 H new ATOM 0 HA HIS A 81 -4.007 8.091 0.355 1.00 0.00 H new ATOM 0 HB2 HIS A 81 -3.955 6.850 -2.203 1.00 0.00 H new ATOM 0 HB3 HIS A 81 -3.495 8.515 -2.495 1.00 0.00 H new ATOM 0 HD1 HIS A 81 -1.901 9.288 -0.036 1.00 0.00 H new ATOM 0 HD2 HIS A 81 -1.559 5.505 -1.844 1.00 0.00 H new ATOM 0 HE1 HIS A 81 0.362 8.319 0.650 1.00 0.00 H new ATOM 378 N SER A 82 -5.975 9.926 -1.480 1.00 0.00 N ATOM 379 CA SER A 82 -6.390 11.337 -1.721 1.00 0.00 C ATOM 380 C SER A 82 -7.434 11.746 -0.680 1.00 0.00 C ATOM 381 O SER A 82 -7.714 12.930 -0.584 1.00 0.00 O ATOM 382 CB SER A 82 -6.992 11.459 -3.121 1.00 0.00 C ATOM 383 OG SER A 82 -6.590 10.343 -3.905 1.00 0.00 O ATOM 384 OXT SER A 82 -7.937 10.870 0.004 1.00 0.00 O ATOM 0 H SER A 82 -6.603 9.218 -1.859 1.00 0.00 H new ATOM 0 HA SER A 82 -5.521 11.990 -1.641 1.00 0.00 H new ATOM 0 HB2 SER A 82 -8.079 11.502 -3.059 1.00 0.00 H new ATOM 0 HB3 SER A 82 -6.663 12.386 -3.591 1.00 0.00 H new ATOM 0 HG SER A 82 -6.976 10.418 -4.803 1.00 0.00 H new TER 390 SER A 82 HETATM 391 ZN ZN A 85 0.420 4.681 -0.416 1.00 0.00 ZN