USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=8 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 Set 1.1: A 74 MET CE :methyl -156:sc= -0.488 (180deg=-2.05) USER MOD Set 1.2: A 78 MET CE :methyl 146:sc= -0.0495 (180deg=0) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot 180:sc= -0.627 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= -0.316 K(o=-0.32,f=-3.1!) USER MOD Single : A 81 HIS : no HE2:sc= -4.89! C(o=-4.9!,f=-8.1!) USER MOD Single : A 82 SER OG : rot 180:sc= 0.161 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 56 12.536 -5.864 -1.115 1.00 0.00 N ATOM 2 CA ALA A 56 12.078 -5.310 0.190 1.00 0.00 C ATOM 3 C ALA A 56 10.725 -5.926 0.558 1.00 0.00 C ATOM 4 O ALA A 56 10.550 -6.466 1.631 1.00 0.00 O ATOM 5 CB ALA A 56 11.933 -3.791 0.078 1.00 0.00 C ATOM 0 HA ALA A 56 12.809 -5.548 0.963 1.00 0.00 H new ATOM 0 HB1 ALA A 56 11.598 -3.386 1.033 1.00 0.00 H new ATOM 0 HB2 ALA A 56 12.896 -3.352 -0.185 1.00 0.00 H new ATOM 0 HB3 ALA A 56 11.202 -3.551 -0.694 1.00 0.00 H new ATOM 13 N ALA A 57 9.768 -5.846 -0.326 1.00 0.00 N ATOM 14 CA ALA A 57 8.430 -6.427 -0.025 1.00 0.00 C ATOM 15 C ALA A 57 7.597 -6.478 -1.309 1.00 0.00 C ATOM 16 O ALA A 57 7.811 -5.711 -2.226 1.00 0.00 O ATOM 17 CB ALA A 57 7.715 -5.556 1.010 1.00 0.00 C ATOM 0 H ALA A 57 9.855 -5.404 -1.241 1.00 0.00 H new ATOM 0 HA ALA A 57 8.553 -7.435 0.371 1.00 0.00 H new ATOM 0 HB1 ALA A 57 6.736 -5.982 1.230 1.00 0.00 H new ATOM 0 HB2 ALA A 57 8.307 -5.517 1.924 1.00 0.00 H new ATOM 0 HB3 ALA A 57 7.592 -4.548 0.614 1.00 0.00 H new ATOM 23 N PRO A 58 6.651 -7.377 -1.368 1.00 0.00 N ATOM 24 CA PRO A 58 5.764 -7.536 -2.553 1.00 0.00 C ATOM 25 C PRO A 58 5.274 -6.189 -3.092 1.00 0.00 C ATOM 26 O PRO A 58 5.502 -5.846 -4.235 1.00 0.00 O ATOM 27 CB PRO A 58 4.592 -8.355 -2.016 1.00 0.00 C ATOM 28 CG PRO A 58 5.146 -9.141 -0.872 1.00 0.00 C ATOM 29 CD PRO A 58 6.326 -8.343 -0.307 1.00 0.00 C ATOM 0 HA PRO A 58 6.280 -8.009 -3.389 1.00 0.00 H new ATOM 0 HB2 PRO A 58 3.778 -7.708 -1.690 1.00 0.00 H new ATOM 0 HB3 PRO A 58 4.188 -9.013 -2.785 1.00 0.00 H new ATOM 0 HG2 PRO A 58 4.385 -9.297 -0.107 1.00 0.00 H new ATOM 0 HG3 PRO A 58 5.471 -10.127 -1.204 1.00 0.00 H new ATOM 0 HD2 PRO A 58 6.058 -7.839 0.621 1.00 0.00 H new ATOM 0 HD3 PRO A 58 7.174 -8.990 -0.085 1.00 0.00 H new ATOM 37 N TYR A 59 4.602 -5.422 -2.277 1.00 0.00 N ATOM 38 CA TYR A 59 4.099 -4.100 -2.742 1.00 0.00 C ATOM 39 C TYR A 59 4.508 -3.019 -1.739 1.00 0.00 C ATOM 40 O TYR A 59 3.880 -2.839 -0.715 1.00 0.00 O ATOM 41 CB TYR A 59 2.574 -4.145 -2.851 1.00 0.00 C ATOM 42 CG TYR A 59 2.171 -5.203 -3.851 1.00 0.00 C ATOM 43 CD1 TYR A 59 2.329 -4.968 -5.222 1.00 0.00 C ATOM 44 CD2 TYR A 59 1.640 -6.420 -3.406 1.00 0.00 C ATOM 45 CE1 TYR A 59 1.955 -5.950 -6.148 1.00 0.00 C ATOM 46 CE2 TYR A 59 1.266 -7.401 -4.331 1.00 0.00 C ATOM 47 CZ TYR A 59 1.423 -7.166 -5.702 1.00 0.00 C ATOM 48 OH TYR A 59 1.055 -8.134 -6.616 1.00 0.00 O ATOM 0 H TYR A 59 4.380 -5.655 -1.309 1.00 0.00 H new ATOM 0 HA TYR A 59 4.526 -3.870 -3.718 1.00 0.00 H new ATOM 0 HB2 TYR A 59 2.136 -4.364 -1.877 1.00 0.00 H new ATOM 0 HB3 TYR A 59 2.192 -3.172 -3.161 1.00 0.00 H new ATOM 0 HD1 TYR A 59 2.739 -4.030 -5.566 1.00 0.00 H new ATOM 0 HD2 TYR A 59 1.519 -6.601 -2.348 1.00 0.00 H new ATOM 0 HE1 TYR A 59 2.077 -5.769 -7.206 1.00 0.00 H new ATOM 0 HE2 TYR A 59 0.856 -8.339 -3.987 1.00 0.00 H new ATOM 0 HH TYR A 59 0.706 -8.917 -6.141 1.00 0.00 H new ATOM 58 N ARG A 60 5.559 -2.299 -2.025 1.00 0.00 N ATOM 59 CA ARG A 60 6.008 -1.231 -1.088 1.00 0.00 C ATOM 60 C ARG A 60 5.584 0.136 -1.628 1.00 0.00 C ATOM 61 O ARG A 60 6.312 0.776 -2.361 1.00 0.00 O ATOM 62 CB ARG A 60 7.532 -1.278 -0.955 1.00 0.00 C ATOM 63 CG ARG A 60 7.949 -0.656 0.378 1.00 0.00 C ATOM 64 CD ARG A 60 7.866 -1.711 1.483 1.00 0.00 C ATOM 65 NE ARG A 60 8.334 -1.121 2.769 1.00 0.00 N ATOM 66 CZ ARG A 60 8.552 -1.892 3.800 1.00 0.00 C ATOM 67 NH1 ARG A 60 8.361 -3.179 3.704 1.00 0.00 N ATOM 68 NH2 ARG A 60 8.963 -1.375 4.926 1.00 0.00 N ATOM 0 H ARG A 60 6.125 -2.405 -2.867 1.00 0.00 H new ATOM 0 HA ARG A 60 5.552 -1.391 -0.111 1.00 0.00 H new ATOM 0 HB2 ARG A 60 7.881 -2.309 -1.012 1.00 0.00 H new ATOM 0 HB3 ARG A 60 7.996 -0.739 -1.781 1.00 0.00 H new ATOM 0 HG2 ARG A 60 8.965 -0.267 0.308 1.00 0.00 H new ATOM 0 HG3 ARG A 60 7.301 0.187 0.616 1.00 0.00 H new ATOM 0 HD2 ARG A 60 6.841 -2.066 1.585 1.00 0.00 H new ATOM 0 HD3 ARG A 60 8.478 -2.575 1.223 1.00 0.00 H new ATOM 0 HE ARG A 60 8.484 -0.115 2.844 1.00 0.00 H new ATOM 0 HH11 ARG A 60 8.041 -3.583 2.824 1.00 0.00 H new ATOM 0 HH12 ARG A 60 8.531 -3.781 4.509 1.00 0.00 H new ATOM 0 HH21 ARG A 60 9.114 -0.369 5.000 1.00 0.00 H new ATOM 0 HH22 ARG A 60 9.133 -1.977 5.732 1.00 0.00 H new ATOM 82 N CYS A 61 4.413 0.589 -1.272 1.00 0.00 N ATOM 83 CA CYS A 61 3.946 1.915 -1.767 1.00 0.00 C ATOM 84 C CYS A 61 4.773 3.025 -1.109 1.00 0.00 C ATOM 85 O CYS A 61 4.821 3.137 0.101 1.00 0.00 O ATOM 86 CB CYS A 61 2.467 2.098 -1.414 1.00 0.00 C ATOM 87 SG CYS A 61 2.323 2.942 0.181 1.00 0.00 S ATOM 0 H CYS A 61 3.760 0.099 -0.660 1.00 0.00 H new ATOM 0 HA CYS A 61 4.069 1.965 -2.849 1.00 0.00 H new ATOM 0 HB2 CYS A 61 1.967 2.677 -2.190 1.00 0.00 H new ATOM 0 HB3 CYS A 61 1.971 1.129 -1.370 1.00 0.00 H new ATOM 92 N PRO A 62 5.424 3.839 -1.900 1.00 0.00 N ATOM 93 CA PRO A 62 6.265 4.957 -1.390 1.00 0.00 C ATOM 94 C PRO A 62 5.426 6.157 -0.937 1.00 0.00 C ATOM 95 O PRO A 62 5.713 6.781 0.065 1.00 0.00 O ATOM 96 CB PRO A 62 7.128 5.333 -2.593 1.00 0.00 C ATOM 97 CG PRO A 62 6.321 4.953 -3.790 1.00 0.00 C ATOM 98 CD PRO A 62 5.429 3.780 -3.372 1.00 0.00 C ATOM 0 HA PRO A 62 6.841 4.664 -0.512 1.00 0.00 H new ATOM 0 HB2 PRO A 62 7.357 6.399 -2.595 1.00 0.00 H new ATOM 0 HB3 PRO A 62 8.080 4.802 -2.576 1.00 0.00 H new ATOM 0 HG2 PRO A 62 5.718 5.794 -4.132 1.00 0.00 H new ATOM 0 HG3 PRO A 62 6.970 4.669 -4.618 1.00 0.00 H new ATOM 0 HD2 PRO A 62 4.423 3.880 -3.778 1.00 0.00 H new ATOM 0 HD3 PRO A 62 5.825 2.830 -3.732 1.00 0.00 H new ATOM 106 N LEU A 63 4.395 6.484 -1.669 1.00 0.00 N ATOM 107 CA LEU A 63 3.543 7.643 -1.278 1.00 0.00 C ATOM 108 C LEU A 63 3.486 7.741 0.247 1.00 0.00 C ATOM 109 O LEU A 63 3.549 8.815 0.813 1.00 0.00 O ATOM 110 CB LEU A 63 2.130 7.448 -1.832 1.00 0.00 C ATOM 111 CG LEU A 63 1.882 8.448 -2.964 1.00 0.00 C ATOM 112 CD1 LEU A 63 2.797 8.119 -4.144 1.00 0.00 C ATOM 113 CD2 LEU A 63 0.421 8.359 -3.411 1.00 0.00 C ATOM 0 H LEU A 63 4.107 6.000 -2.519 1.00 0.00 H new ATOM 0 HA LEU A 63 3.968 8.561 -1.685 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.010 6.429 -2.200 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.395 7.590 -1.040 1.00 0.00 H new ATOM 0 HG LEU A 63 2.093 9.457 -2.611 1.00 0.00 H new ATOM 0 HD11 LEU A 63 2.621 8.831 -4.951 1.00 0.00 H new ATOM 0 HD12 LEU A 63 3.838 8.181 -3.826 1.00 0.00 H new ATOM 0 HD13 LEU A 63 2.586 7.110 -4.498 1.00 0.00 H new ATOM 0 HD21 LEU A 63 0.243 9.071 -4.217 1.00 0.00 H new ATOM 0 HD22 LEU A 63 0.210 7.350 -3.765 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -0.232 8.593 -2.570 1.00 0.00 H new ATOM 125 N CYS A 64 3.370 6.628 0.916 1.00 0.00 N ATOM 126 CA CYS A 64 3.313 6.654 2.404 1.00 0.00 C ATOM 127 C CYS A 64 4.410 5.750 2.968 1.00 0.00 C ATOM 128 O CYS A 64 4.819 5.886 4.104 1.00 0.00 O ATOM 129 CB CYS A 64 1.945 6.153 2.871 1.00 0.00 C ATOM 130 SG CYS A 64 1.844 4.363 2.631 1.00 0.00 S ATOM 0 H CYS A 64 3.312 5.700 0.496 1.00 0.00 H new ATOM 0 HA CYS A 64 3.464 7.674 2.758 1.00 0.00 H new ATOM 0 HB2 CYS A 64 1.795 6.399 3.922 1.00 0.00 H new ATOM 0 HB3 CYS A 64 1.153 6.651 2.311 1.00 0.00 H new ATOM 135 N ARG A 65 4.890 4.825 2.180 1.00 0.00 N ATOM 136 CA ARG A 65 5.961 3.911 2.666 1.00 0.00 C ATOM 137 C ARG A 65 5.330 2.762 3.456 1.00 0.00 C ATOM 138 O ARG A 65 5.380 2.729 4.671 1.00 0.00 O ATOM 139 CB ARG A 65 6.923 4.684 3.570 1.00 0.00 C ATOM 140 CG ARG A 65 8.348 4.165 3.361 1.00 0.00 C ATOM 141 CD ARG A 65 8.410 2.684 3.737 1.00 0.00 C ATOM 142 NE ARG A 65 9.825 2.297 3.997 1.00 0.00 N ATOM 143 CZ ARG A 65 10.567 1.845 3.021 1.00 0.00 C ATOM 144 NH1 ARG A 65 10.070 1.736 1.820 1.00 0.00 N ATOM 145 NH2 ARG A 65 11.806 1.504 3.249 1.00 0.00 N ATOM 0 H ARG A 65 4.585 4.664 1.220 1.00 0.00 H new ATOM 0 HA ARG A 65 6.509 3.509 1.814 1.00 0.00 H new ATOM 0 HB2 ARG A 65 6.876 5.749 3.343 1.00 0.00 H new ATOM 0 HB3 ARG A 65 6.631 4.567 4.614 1.00 0.00 H new ATOM 0 HG2 ARG A 65 8.647 4.300 2.322 1.00 0.00 H new ATOM 0 HG3 ARG A 65 9.048 4.736 3.971 1.00 0.00 H new ATOM 0 HD2 ARG A 65 7.802 2.497 4.622 1.00 0.00 H new ATOM 0 HD3 ARG A 65 7.997 2.076 2.932 1.00 0.00 H new ATOM 0 HE ARG A 65 10.214 2.385 4.936 1.00 0.00 H new ATOM 0 HH11 ARG A 65 9.102 2.004 1.642 1.00 0.00 H new ATOM 0 HH12 ARG A 65 10.649 1.383 1.058 1.00 0.00 H new ATOM 0 HH21 ARG A 65 12.194 1.590 4.188 1.00 0.00 H new ATOM 0 HH22 ARG A 65 12.386 1.151 2.488 1.00 0.00 H new ATOM 159 N ALA A 66 4.735 1.820 2.779 1.00 0.00 N ATOM 160 CA ALA A 66 4.100 0.676 3.491 1.00 0.00 C ATOM 161 C ALA A 66 4.237 -0.589 2.642 1.00 0.00 C ATOM 162 O ALA A 66 4.258 -0.534 1.429 1.00 0.00 O ATOM 163 CB ALA A 66 2.618 0.978 3.720 1.00 0.00 C ATOM 0 H ALA A 66 4.661 1.793 1.762 1.00 0.00 H new ATOM 0 HA ALA A 66 4.593 0.525 4.452 1.00 0.00 H new ATOM 0 HB1 ALA A 66 2.152 0.141 4.241 1.00 0.00 H new ATOM 0 HB2 ALA A 66 2.520 1.881 4.323 1.00 0.00 H new ATOM 0 HB3 ALA A 66 2.124 1.127 2.760 1.00 0.00 H new ATOM 169 N GLY A 67 4.335 -1.729 3.269 1.00 0.00 N ATOM 170 CA GLY A 67 4.473 -2.994 2.495 1.00 0.00 C ATOM 171 C GLY A 67 3.291 -3.916 2.799 1.00 0.00 C ATOM 172 O GLY A 67 3.029 -4.250 3.937 1.00 0.00 O ATOM 0 H GLY A 67 4.325 -1.839 4.283 1.00 0.00 H new ATOM 0 HA2 GLY A 67 4.512 -2.776 1.428 1.00 0.00 H new ATOM 0 HA3 GLY A 67 5.409 -3.489 2.753 1.00 0.00 H new ATOM 176 N CYS A 68 2.577 -4.331 1.790 1.00 0.00 N ATOM 177 CA CYS A 68 1.414 -5.234 2.020 1.00 0.00 C ATOM 178 C CYS A 68 1.450 -6.376 1.000 1.00 0.00 C ATOM 179 O CYS A 68 1.606 -6.153 -0.184 1.00 0.00 O ATOM 180 CB CYS A 68 0.114 -4.443 1.853 1.00 0.00 C ATOM 181 SG CYS A 68 0.497 -2.766 1.291 1.00 0.00 S ATOM 0 H CYS A 68 2.748 -4.084 0.815 1.00 0.00 H new ATOM 0 HA CYS A 68 1.463 -5.643 3.029 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -0.537 -4.940 1.133 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -0.426 -4.407 2.799 1.00 0.00 H new ATOM 0 HG CYS A 68 -0.606 -2.094 1.147 1.00 0.00 H new ATOM 187 N PRO A 69 1.308 -7.593 1.458 1.00 0.00 N ATOM 188 CA PRO A 69 1.326 -8.792 0.574 1.00 0.00 C ATOM 189 C PRO A 69 0.058 -8.907 -0.274 1.00 0.00 C ATOM 190 O PRO A 69 0.064 -9.488 -1.342 1.00 0.00 O ATOM 191 CB PRO A 69 1.428 -9.967 1.549 1.00 0.00 C ATOM 192 CG PRO A 69 0.864 -9.464 2.837 1.00 0.00 C ATOM 193 CD PRO A 69 1.115 -7.956 2.871 1.00 0.00 C ATOM 0 HA PRO A 69 2.146 -8.752 -0.142 1.00 0.00 H new ATOM 0 HB2 PRO A 69 0.869 -10.829 1.185 1.00 0.00 H new ATOM 0 HB3 PRO A 69 2.463 -10.287 1.672 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -0.202 -9.680 2.902 1.00 0.00 H new ATOM 0 HG3 PRO A 69 1.341 -9.954 3.686 1.00 0.00 H new ATOM 0 HD2 PRO A 69 0.272 -7.421 3.309 1.00 0.00 H new ATOM 0 HD3 PRO A 69 1.993 -7.711 3.469 1.00 0.00 H new ATOM 201 N SER A 70 -1.030 -8.357 0.188 1.00 0.00 N ATOM 202 CA SER A 70 -2.290 -8.436 -0.599 1.00 0.00 C ATOM 203 C SER A 70 -2.443 -7.167 -1.438 1.00 0.00 C ATOM 204 O SER A 70 -2.198 -6.071 -0.975 1.00 0.00 O ATOM 205 CB SER A 70 -3.480 -8.564 0.353 1.00 0.00 C ATOM 206 OG SER A 70 -3.715 -9.939 0.627 1.00 0.00 O ATOM 0 H SER A 70 -1.100 -7.857 1.075 1.00 0.00 H new ATOM 0 HA SER A 70 -2.256 -9.306 -1.255 1.00 0.00 H new ATOM 0 HB2 SER A 70 -3.279 -8.026 1.279 1.00 0.00 H new ATOM 0 HB3 SER A 70 -4.367 -8.113 -0.092 1.00 0.00 H new ATOM 0 HG SER A 70 -4.476 -10.025 1.238 1.00 0.00 H new ATOM 212 N LEU A 71 -2.845 -7.306 -2.670 1.00 0.00 N ATOM 213 CA LEU A 71 -3.014 -6.108 -3.539 1.00 0.00 C ATOM 214 C LEU A 71 -4.333 -5.412 -3.197 1.00 0.00 C ATOM 215 O LEU A 71 -4.426 -4.201 -3.206 1.00 0.00 O ATOM 216 CB LEU A 71 -3.031 -6.539 -5.007 1.00 0.00 C ATOM 217 CG LEU A 71 -2.556 -5.381 -5.885 1.00 0.00 C ATOM 218 CD1 LEU A 71 -2.301 -5.889 -7.306 1.00 0.00 C ATOM 219 CD2 LEU A 71 -3.632 -4.292 -5.919 1.00 0.00 C ATOM 0 H LEU A 71 -3.064 -8.198 -3.113 1.00 0.00 H new ATOM 0 HA LEU A 71 -2.185 -5.420 -3.373 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -2.386 -7.406 -5.150 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -4.038 -6.840 -5.297 1.00 0.00 H new ATOM 0 HG LEU A 71 -1.634 -4.969 -5.475 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -1.962 -5.064 -7.932 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -1.536 -6.665 -7.283 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -3.223 -6.301 -7.716 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -3.294 -3.466 -6.545 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -4.554 -4.704 -6.329 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -3.815 -3.930 -4.907 1.00 0.00 H new ATOM 231 N ALA A 72 -5.352 -6.168 -2.897 1.00 0.00 N ATOM 232 CA ALA A 72 -6.663 -5.548 -2.554 1.00 0.00 C ATOM 233 C ALA A 72 -6.465 -4.529 -1.431 1.00 0.00 C ATOM 234 O ALA A 72 -7.018 -3.447 -1.456 1.00 0.00 O ATOM 235 CB ALA A 72 -7.636 -6.635 -2.092 1.00 0.00 C ATOM 0 H ALA A 72 -5.334 -7.188 -2.874 1.00 0.00 H new ATOM 0 HA ALA A 72 -7.070 -5.047 -3.432 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -8.595 -6.182 -1.841 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -7.776 -7.362 -2.892 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -7.231 -7.137 -1.213 1.00 0.00 H new ATOM 241 N SER A 73 -5.679 -4.864 -0.445 1.00 0.00 N ATOM 242 CA SER A 73 -5.445 -3.913 0.678 1.00 0.00 C ATOM 243 C SER A 73 -4.690 -2.688 0.159 1.00 0.00 C ATOM 244 O SER A 73 -5.081 -1.562 0.390 1.00 0.00 O ATOM 245 CB SER A 73 -4.618 -4.599 1.765 1.00 0.00 C ATOM 246 OG SER A 73 -5.487 -5.284 2.656 1.00 0.00 O ATOM 0 H SER A 73 -5.189 -5.755 -0.368 1.00 0.00 H new ATOM 0 HA SER A 73 -6.403 -3.601 1.095 1.00 0.00 H new ATOM 0 HB2 SER A 73 -3.915 -5.300 1.315 1.00 0.00 H new ATOM 0 HB3 SER A 73 -4.029 -3.861 2.309 1.00 0.00 H new ATOM 0 HG SER A 73 -4.959 -5.726 3.353 1.00 0.00 H new ATOM 252 N MET A 74 -3.611 -2.900 -0.544 1.00 0.00 N ATOM 253 CA MET A 74 -2.833 -1.747 -1.080 1.00 0.00 C ATOM 254 C MET A 74 -3.740 -0.889 -1.964 1.00 0.00 C ATOM 255 O MET A 74 -3.752 0.322 -1.866 1.00 0.00 O ATOM 256 CB MET A 74 -1.655 -2.267 -1.908 1.00 0.00 C ATOM 257 CG MET A 74 -0.523 -1.239 -1.885 1.00 0.00 C ATOM 258 SD MET A 74 -1.203 0.417 -2.156 1.00 0.00 S ATOM 259 CE MET A 74 -0.138 0.874 -3.545 1.00 0.00 C ATOM 0 H MET A 74 -3.235 -3.821 -0.770 1.00 0.00 H new ATOM 0 HA MET A 74 -2.457 -1.145 -0.253 1.00 0.00 H new ATOM 0 HB2 MET A 74 -1.305 -3.218 -1.506 1.00 0.00 H new ATOM 0 HB3 MET A 74 -1.972 -2.452 -2.934 1.00 0.00 H new ATOM 0 HG2 MET A 74 -0.002 -1.277 -0.928 1.00 0.00 H new ATOM 0 HG3 MET A 74 0.210 -1.473 -2.657 1.00 0.00 H new ATOM 0 HE1 MET A 74 -0.069 1.960 -3.608 1.00 0.00 H new ATOM 0 HE2 MET A 74 0.857 0.455 -3.394 1.00 0.00 H new ATOM 0 HE3 MET A 74 -0.560 0.483 -4.471 1.00 0.00 H new ATOM 269 N GLN A 75 -4.500 -1.507 -2.826 1.00 0.00 N ATOM 270 CA GLN A 75 -5.406 -0.726 -3.715 1.00 0.00 C ATOM 271 C GLN A 75 -6.472 -0.029 -2.867 1.00 0.00 C ATOM 272 O GLN A 75 -6.686 1.162 -2.979 1.00 0.00 O ATOM 273 CB GLN A 75 -6.082 -1.670 -4.710 1.00 0.00 C ATOM 274 CG GLN A 75 -6.510 -0.883 -5.950 1.00 0.00 C ATOM 275 CD GLN A 75 -7.852 -1.414 -6.455 1.00 0.00 C ATOM 276 OE1 GLN A 75 -8.374 -2.377 -5.930 1.00 0.00 O ATOM 277 NE2 GLN A 75 -8.437 -0.823 -7.461 1.00 0.00 N ATOM 0 H GLN A 75 -4.533 -2.519 -2.953 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.828 0.021 -4.259 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -5.397 -2.469 -4.992 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -6.949 -2.142 -4.248 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -6.594 0.177 -5.710 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -5.754 -0.974 -6.730 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -7.999 -0.014 -7.902 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -9.332 -1.170 -7.806 1.00 0.00 H new ATOM 286 N ALA A 76 -7.141 -0.760 -2.019 1.00 0.00 N ATOM 287 CA ALA A 76 -8.190 -0.137 -1.164 1.00 0.00 C ATOM 288 C ALA A 76 -7.576 1.015 -0.367 1.00 0.00 C ATOM 289 O ALA A 76 -8.236 1.986 -0.050 1.00 0.00 O ATOM 290 CB ALA A 76 -8.752 -1.183 -0.200 1.00 0.00 C ATOM 0 H ALA A 76 -7.007 -1.762 -1.881 1.00 0.00 H new ATOM 0 HA ALA A 76 -8.995 0.243 -1.793 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -9.519 -0.727 0.425 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -9.188 -2.004 -0.768 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -7.949 -1.565 0.431 1.00 0.00 H new ATOM 296 N HIS A 77 -6.314 0.921 -0.047 1.00 0.00 N ATOM 297 CA HIS A 77 -5.657 2.014 0.723 1.00 0.00 C ATOM 298 C HIS A 77 -5.316 3.152 -0.237 1.00 0.00 C ATOM 299 O HIS A 77 -5.283 4.309 0.136 1.00 0.00 O ATOM 300 CB HIS A 77 -4.375 1.482 1.372 1.00 0.00 C ATOM 301 CG HIS A 77 -3.337 2.571 1.414 1.00 0.00 C ATOM 302 ND1 HIS A 77 -3.579 3.800 2.008 1.00 0.00 N ATOM 303 CD2 HIS A 77 -2.048 2.629 0.943 1.00 0.00 C ATOM 304 CE1 HIS A 77 -2.462 4.539 1.879 1.00 0.00 C ATOM 305 NE2 HIS A 77 -1.498 3.873 1.237 1.00 0.00 N ATOM 0 H HIS A 77 -5.710 0.134 -0.286 1.00 0.00 H new ATOM 0 HA HIS A 77 -6.326 2.377 1.503 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.587 1.129 2.381 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -3.998 0.629 0.808 1.00 0.00 H new ATOM 0 HD1 HIS A 77 -4.446 4.091 2.460 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -1.539 1.831 0.424 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -2.357 5.548 2.249 1.00 0.00 H new ATOM 313 N MET A 78 -5.066 2.828 -1.474 1.00 0.00 N ATOM 314 CA MET A 78 -4.729 3.876 -2.472 1.00 0.00 C ATOM 315 C MET A 78 -5.967 4.732 -2.748 1.00 0.00 C ATOM 316 O MET A 78 -5.869 5.895 -3.082 1.00 0.00 O ATOM 317 CB MET A 78 -4.271 3.204 -3.767 1.00 0.00 C ATOM 318 CG MET A 78 -2.777 2.885 -3.680 1.00 0.00 C ATOM 319 SD MET A 78 -1.860 3.978 -4.792 1.00 0.00 S ATOM 320 CE MET A 78 -1.633 2.791 -6.139 1.00 0.00 C ATOM 0 H MET A 78 -5.081 1.875 -1.838 1.00 0.00 H new ATOM 0 HA MET A 78 -3.931 4.510 -2.087 1.00 0.00 H new ATOM 0 HB2 MET A 78 -4.839 2.289 -3.934 1.00 0.00 H new ATOM 0 HB3 MET A 78 -4.464 3.859 -4.616 1.00 0.00 H new ATOM 0 HG2 MET A 78 -2.426 3.013 -2.656 1.00 0.00 H new ATOM 0 HG3 MET A 78 -2.600 1.844 -3.949 1.00 0.00 H new ATOM 0 HE1 MET A 78 -1.660 3.315 -7.094 1.00 0.00 H new ATOM 0 HE2 MET A 78 -0.671 2.292 -6.026 1.00 0.00 H new ATOM 0 HE3 MET A 78 -2.432 2.050 -6.110 1.00 0.00 H new ATOM 330 N ARG A 79 -7.134 4.163 -2.610 1.00 0.00 N ATOM 331 CA ARG A 79 -8.378 4.942 -2.861 1.00 0.00 C ATOM 332 C ARG A 79 -8.539 6.002 -1.771 1.00 0.00 C ATOM 333 O ARG A 79 -9.308 6.933 -1.903 1.00 0.00 O ATOM 334 CB ARG A 79 -9.583 3.998 -2.835 1.00 0.00 C ATOM 335 CG ARG A 79 -10.874 4.820 -2.808 1.00 0.00 C ATOM 336 CD ARG A 79 -10.910 5.751 -4.020 1.00 0.00 C ATOM 337 NE ARG A 79 -12.299 6.252 -4.219 1.00 0.00 N ATOM 338 CZ ARG A 79 -12.792 7.145 -3.406 1.00 0.00 C ATOM 339 NH1 ARG A 79 -12.069 7.599 -2.419 1.00 0.00 N ATOM 340 NH2 ARG A 79 -14.009 7.585 -3.579 1.00 0.00 N ATOM 0 H ARG A 79 -7.279 3.192 -2.334 1.00 0.00 H new ATOM 0 HA ARG A 79 -8.316 5.426 -3.836 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -9.570 3.350 -3.711 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -9.533 3.351 -1.959 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -11.740 4.158 -2.819 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -10.929 5.401 -1.888 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -10.228 6.588 -3.870 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -10.572 5.220 -4.910 1.00 0.00 H new ATOM 0 HE ARG A 79 -12.864 5.897 -4.990 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -11.118 7.256 -2.283 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -12.455 8.297 -1.783 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -14.575 7.230 -4.350 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -14.394 8.283 -2.943 1.00 0.00 H new ATOM 354 N GLY A 80 -7.816 5.868 -0.694 1.00 0.00 N ATOM 355 CA GLY A 80 -7.924 6.865 0.406 1.00 0.00 C ATOM 356 C GLY A 80 -6.550 7.485 0.670 1.00 0.00 C ATOM 357 O GLY A 80 -6.350 8.180 1.647 1.00 0.00 O ATOM 0 H GLY A 80 -7.154 5.110 -0.528 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -8.640 7.642 0.138 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -8.298 6.385 1.310 1.00 0.00 H new ATOM 361 N HIS A 81 -5.602 7.240 -0.193 1.00 0.00 N ATOM 362 CA HIS A 81 -4.243 7.815 0.010 1.00 0.00 C ATOM 363 C HIS A 81 -4.354 9.330 0.201 1.00 0.00 C ATOM 364 O HIS A 81 -3.485 9.958 0.771 1.00 0.00 O ATOM 365 CB HIS A 81 -3.374 7.517 -1.214 1.00 0.00 C ATOM 366 CG HIS A 81 -2.104 6.840 -0.777 1.00 0.00 C ATOM 367 ND1 HIS A 81 -1.551 5.781 -1.482 1.00 0.00 N ATOM 368 CD2 HIS A 81 -1.267 7.059 0.288 1.00 0.00 C ATOM 369 CE1 HIS A 81 -0.432 5.407 -0.837 1.00 0.00 C ATOM 370 NE2 HIS A 81 -0.212 6.152 0.249 1.00 0.00 N ATOM 0 H HIS A 81 -5.710 6.667 -1.030 1.00 0.00 H new ATOM 0 HA HIS A 81 -3.788 7.369 0.895 1.00 0.00 H new ATOM 0 HB2 HIS A 81 -3.917 6.879 -1.912 1.00 0.00 H new ATOM 0 HB3 HIS A 81 -3.142 8.442 -1.742 1.00 0.00 H new ATOM 0 HD1 HIS A 81 -1.925 5.363 -2.334 1.00 0.00 H new ATOM 0 HD2 HIS A 81 -1.406 7.820 1.042 1.00 0.00 H new ATOM 0 HE1 HIS A 81 0.211 4.601 -1.159 1.00 0.00 H new ATOM 378 N SER A 82 -5.417 9.920 -0.272 1.00 0.00 N ATOM 379 CA SER A 82 -5.581 11.393 -0.117 1.00 0.00 C ATOM 380 C SER A 82 -5.253 11.794 1.322 1.00 0.00 C ATOM 381 O SER A 82 -6.091 11.579 2.183 1.00 0.00 O ATOM 382 CB SER A 82 -7.025 11.782 -0.438 1.00 0.00 C ATOM 383 OG SER A 82 -7.654 10.715 -1.137 1.00 0.00 O ATOM 384 OXT SER A 82 -4.169 12.309 1.540 1.00 0.00 O ATOM 0 H SER A 82 -6.178 9.447 -0.759 1.00 0.00 H new ATOM 0 HA SER A 82 -4.906 11.907 -0.801 1.00 0.00 H new ATOM 0 HB2 SER A 82 -7.568 12.000 0.482 1.00 0.00 H new ATOM 0 HB3 SER A 82 -7.044 12.689 -1.042 1.00 0.00 H new ATOM 0 HG SER A 82 -8.580 10.960 -1.343 1.00 0.00 H new TER 390 SER A 82 HETATM 391 ZN ZN A 85 0.456 4.272 0.739 1.00 0.00 ZN