USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, 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 Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot -105:sc= 0.686 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 74 MET CE :methyl -106:sc= -0.722 (180deg=-3.29!) USER MOD Single : A 75 GLN : amide:sc= -0.0101 X(o=-0.01,f=-0.38) USER MOD Single : A 78 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 81 HIS : no HD1:sc= -8.49! C(o=-8.4!,f=-13!) USER MOD Single : A 82 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 56 12.385 -4.809 0.623 1.00 0.00 N ATOM 2 CA ALA A 56 11.679 -4.506 -0.654 1.00 0.00 C ATOM 3 C ALA A 56 10.499 -5.465 -0.823 1.00 0.00 C ATOM 4 O ALA A 56 10.557 -6.406 -1.590 1.00 0.00 O ATOM 5 CB ALA A 56 12.647 -4.678 -1.825 1.00 0.00 C ATOM 0 HA ALA A 56 11.314 -3.479 -0.633 1.00 0.00 H new ATOM 0 HB1 ALA A 56 12.131 -4.456 -2.759 1.00 0.00 H new ATOM 0 HB2 ALA A 56 13.489 -3.996 -1.705 1.00 0.00 H new ATOM 0 HB3 ALA A 56 13.013 -5.705 -1.847 1.00 0.00 H new ATOM 13 N ALA A 57 9.428 -5.235 -0.114 1.00 0.00 N ATOM 14 CA ALA A 57 8.246 -6.134 -0.236 1.00 0.00 C ATOM 15 C ALA A 57 7.589 -5.930 -1.603 1.00 0.00 C ATOM 16 O ALA A 57 7.873 -4.976 -2.301 1.00 0.00 O ATOM 17 CB ALA A 57 7.240 -5.805 0.868 1.00 0.00 C ATOM 0 H ALA A 57 9.320 -4.463 0.544 1.00 0.00 H new ATOM 0 HA ALA A 57 8.566 -7.171 -0.138 1.00 0.00 H new ATOM 0 HB1 ALA A 57 6.375 -6.462 0.780 1.00 0.00 H new ATOM 0 HB2 ALA A 57 7.708 -5.950 1.842 1.00 0.00 H new ATOM 0 HB3 ALA A 57 6.919 -4.768 0.771 1.00 0.00 H new ATOM 23 N PRO A 58 6.714 -6.823 -1.978 1.00 0.00 N ATOM 24 CA PRO A 58 5.995 -6.753 -3.281 1.00 0.00 C ATOM 25 C PRO A 58 5.432 -5.354 -3.557 1.00 0.00 C ATOM 26 O PRO A 58 5.899 -4.647 -4.427 1.00 0.00 O ATOM 27 CB PRO A 58 4.860 -7.766 -3.125 1.00 0.00 C ATOM 28 CG PRO A 58 5.345 -8.751 -2.113 1.00 0.00 C ATOM 29 CD PRO A 58 6.315 -8.003 -1.194 1.00 0.00 C ATOM 0 HA PRO A 58 6.656 -6.967 -4.121 1.00 0.00 H new ATOM 0 HB2 PRO A 58 3.943 -7.280 -2.792 1.00 0.00 H new ATOM 0 HB3 PRO A 58 4.636 -8.255 -4.073 1.00 0.00 H new ATOM 0 HG2 PRO A 58 4.511 -9.161 -1.543 1.00 0.00 H new ATOM 0 HG3 PRO A 58 5.843 -9.590 -2.599 1.00 0.00 H new ATOM 0 HD2 PRO A 58 5.836 -7.716 -0.258 1.00 0.00 H new ATOM 0 HD3 PRO A 58 7.176 -8.620 -0.936 1.00 0.00 H new ATOM 37 N TYR A 59 4.432 -4.952 -2.821 1.00 0.00 N ATOM 38 CA TYR A 59 3.842 -3.601 -3.041 1.00 0.00 C ATOM 39 C TYR A 59 4.283 -2.664 -1.914 1.00 0.00 C ATOM 40 O TYR A 59 3.675 -2.612 -0.864 1.00 0.00 O ATOM 41 CB TYR A 59 2.315 -3.706 -3.047 1.00 0.00 C ATOM 42 CG TYR A 59 1.864 -4.401 -4.308 1.00 0.00 C ATOM 43 CD1 TYR A 59 2.100 -3.811 -5.556 1.00 0.00 C ATOM 44 CD2 TYR A 59 1.210 -5.636 -4.231 1.00 0.00 C ATOM 45 CE1 TYR A 59 1.681 -4.457 -6.726 1.00 0.00 C ATOM 46 CE2 TYR A 59 0.791 -6.282 -5.400 1.00 0.00 C ATOM 47 CZ TYR A 59 1.028 -5.693 -6.648 1.00 0.00 C ATOM 48 OH TYR A 59 0.615 -6.329 -7.801 1.00 0.00 O ATOM 0 H TYR A 59 3.998 -5.500 -2.078 1.00 0.00 H new ATOM 0 HA TYR A 59 4.183 -3.206 -3.998 1.00 0.00 H new ATOM 0 HB2 TYR A 59 1.974 -4.260 -2.172 1.00 0.00 H new ATOM 0 HB3 TYR A 59 1.871 -2.712 -2.988 1.00 0.00 H new ATOM 0 HD1 TYR A 59 2.605 -2.858 -5.616 1.00 0.00 H new ATOM 0 HD2 TYR A 59 1.028 -6.091 -3.269 1.00 0.00 H new ATOM 0 HE1 TYR A 59 1.862 -4.002 -7.688 1.00 0.00 H new ATOM 0 HE2 TYR A 59 0.285 -7.234 -5.339 1.00 0.00 H new ATOM 0 HH TYR A 59 0.180 -7.176 -7.569 1.00 0.00 H new ATOM 58 N ARG A 60 5.338 -1.926 -2.124 1.00 0.00 N ATOM 59 CA ARG A 60 5.817 -0.995 -1.065 1.00 0.00 C ATOM 60 C ARG A 60 5.483 0.445 -1.461 1.00 0.00 C ATOM 61 O ARG A 60 6.256 1.113 -2.117 1.00 0.00 O ATOM 62 CB ARG A 60 7.332 -1.141 -0.906 1.00 0.00 C ATOM 63 CG ARG A 60 7.737 -0.738 0.513 1.00 0.00 C ATOM 64 CD ARG A 60 7.313 0.707 0.775 1.00 0.00 C ATOM 65 NE ARG A 60 8.203 1.304 1.813 1.00 0.00 N ATOM 66 CZ ARG A 60 7.901 1.185 3.077 1.00 0.00 C ATOM 67 NH1 ARG A 60 6.818 0.550 3.432 1.00 0.00 N ATOM 68 NH2 ARG A 60 8.682 1.702 3.985 1.00 0.00 N ATOM 0 H ARG A 60 5.888 -1.928 -2.983 1.00 0.00 H new ATOM 0 HA ARG A 60 5.327 -1.235 -0.122 1.00 0.00 H new ATOM 0 HB2 ARG A 60 7.631 -2.170 -1.103 1.00 0.00 H new ATOM 0 HB3 ARG A 60 7.847 -0.515 -1.634 1.00 0.00 H new ATOM 0 HG2 ARG A 60 7.268 -1.403 1.239 1.00 0.00 H new ATOM 0 HG3 ARG A 60 8.815 -0.840 0.637 1.00 0.00 H new ATOM 0 HD2 ARG A 60 7.370 1.287 -0.146 1.00 0.00 H new ATOM 0 HD3 ARG A 60 6.276 0.739 1.108 1.00 0.00 H new ATOM 0 HE ARG A 60 9.047 1.805 1.535 1.00 0.00 H new ATOM 0 HH11 ARG A 60 6.207 0.147 2.722 1.00 0.00 H new ATOM 0 HH12 ARG A 60 6.582 0.457 4.420 1.00 0.00 H new ATOM 0 HH21 ARG A 60 9.528 2.199 3.707 1.00 0.00 H new ATOM 0 HH22 ARG A 60 8.446 1.609 4.973 1.00 0.00 H new ATOM 82 N CYS A 61 4.337 0.927 -1.066 1.00 0.00 N ATOM 83 CA CYS A 61 3.956 2.324 -1.420 1.00 0.00 C ATOM 84 C CYS A 61 4.729 3.302 -0.528 1.00 0.00 C ATOM 85 O CYS A 61 4.545 3.332 0.672 1.00 0.00 O ATOM 86 CB CYS A 61 2.453 2.512 -1.197 1.00 0.00 C ATOM 87 SG CYS A 61 2.124 4.223 -0.711 1.00 0.00 S ATOM 0 H CYS A 61 3.649 0.415 -0.514 1.00 0.00 H new ATOM 0 HA CYS A 61 4.196 2.515 -2.466 1.00 0.00 H new ATOM 0 HB2 CYS A 61 1.906 2.270 -2.109 1.00 0.00 H new ATOM 0 HB3 CYS A 61 2.101 1.829 -0.424 1.00 0.00 H new ATOM 92 N PRO A 62 5.589 4.095 -1.113 1.00 0.00 N ATOM 93 CA PRO A 62 6.405 5.088 -0.361 1.00 0.00 C ATOM 94 C PRO A 62 5.601 6.340 0.004 1.00 0.00 C ATOM 95 O PRO A 62 5.762 6.903 1.068 1.00 0.00 O ATOM 96 CB PRO A 62 7.530 5.437 -1.332 1.00 0.00 C ATOM 97 CG PRO A 62 6.964 5.204 -2.696 1.00 0.00 C ATOM 98 CD PRO A 62 5.880 4.132 -2.555 1.00 0.00 C ATOM 0 HA PRO A 62 6.759 4.689 0.590 1.00 0.00 H new ATOM 0 HB2 PRO A 62 7.847 6.473 -1.210 1.00 0.00 H new ATOM 0 HB3 PRO A 62 8.407 4.813 -1.158 1.00 0.00 H new ATOM 0 HG2 PRO A 62 6.545 6.125 -3.102 1.00 0.00 H new ATOM 0 HG3 PRO A 62 7.742 4.877 -3.386 1.00 0.00 H new ATOM 0 HD2 PRO A 62 4.992 4.386 -3.133 1.00 0.00 H new ATOM 0 HD3 PRO A 62 6.229 3.164 -2.915 1.00 0.00 H new ATOM 106 N LEU A 63 4.739 6.779 -0.871 1.00 0.00 N ATOM 107 CA LEU A 63 3.928 7.993 -0.571 1.00 0.00 C ATOM 108 C LEU A 63 3.341 7.875 0.836 1.00 0.00 C ATOM 109 O LEU A 63 3.004 8.859 1.463 1.00 0.00 O ATOM 110 CB LEU A 63 2.793 8.112 -1.590 1.00 0.00 C ATOM 111 CG LEU A 63 3.286 8.882 -2.816 1.00 0.00 C ATOM 112 CD1 LEU A 63 2.499 8.437 -4.050 1.00 0.00 C ATOM 113 CD2 LEU A 63 3.076 10.382 -2.593 1.00 0.00 C ATOM 0 H LEU A 63 4.561 6.351 -1.779 1.00 0.00 H new ATOM 0 HA LEU A 63 4.561 8.879 -0.628 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.449 7.120 -1.884 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.941 8.625 -1.143 1.00 0.00 H new ATOM 0 HG LEU A 63 4.346 8.680 -2.969 1.00 0.00 H new ATOM 0 HD11 LEU A 63 2.851 8.986 -4.923 1.00 0.00 H new ATOM 0 HD12 LEU A 63 2.646 7.369 -4.210 1.00 0.00 H new ATOM 0 HD13 LEU A 63 1.439 8.639 -3.898 1.00 0.00 H new ATOM 0 HD21 LEU A 63 3.427 10.932 -3.466 1.00 0.00 H new ATOM 0 HD22 LEU A 63 2.016 10.582 -2.440 1.00 0.00 H new ATOM 0 HD23 LEU A 63 3.636 10.701 -1.714 1.00 0.00 H new ATOM 125 N CYS A 64 3.218 6.676 1.338 1.00 0.00 N ATOM 126 CA CYS A 64 2.654 6.494 2.705 1.00 0.00 C ATOM 127 C CYS A 64 3.649 5.714 3.566 1.00 0.00 C ATOM 128 O CYS A 64 3.690 5.859 4.771 1.00 0.00 O ATOM 129 CB CYS A 64 1.338 5.718 2.614 1.00 0.00 C ATOM 130 SG CYS A 64 1.682 3.998 2.166 1.00 0.00 S ATOM 0 H CYS A 64 3.484 5.815 0.860 1.00 0.00 H new ATOM 0 HA CYS A 64 2.470 7.469 3.156 1.00 0.00 H new ATOM 0 HB2 CYS A 64 0.813 5.758 3.568 1.00 0.00 H new ATOM 0 HB3 CYS A 64 0.685 6.175 1.871 1.00 0.00 H new ATOM 135 N ARG A 65 4.452 4.884 2.955 1.00 0.00 N ATOM 136 CA ARG A 65 5.443 4.092 3.737 1.00 0.00 C ATOM 137 C ARG A 65 4.775 2.823 4.266 1.00 0.00 C ATOM 138 O ARG A 65 4.716 2.590 5.457 1.00 0.00 O ATOM 139 CB ARG A 65 5.952 4.929 4.913 1.00 0.00 C ATOM 140 CG ARG A 65 7.394 4.532 5.236 1.00 0.00 C ATOM 141 CD ARG A 65 8.316 4.987 4.102 1.00 0.00 C ATOM 142 NE ARG A 65 9.559 5.570 4.678 1.00 0.00 N ATOM 143 CZ ARG A 65 10.375 4.819 5.367 1.00 0.00 C ATOM 144 NH1 ARG A 65 10.102 3.556 5.549 1.00 0.00 N ATOM 145 NH2 ARG A 65 11.464 5.331 5.871 1.00 0.00 N ATOM 0 H ARG A 65 4.464 4.721 1.948 1.00 0.00 H new ATOM 0 HA ARG A 65 6.281 3.822 3.095 1.00 0.00 H new ATOM 0 HB2 ARG A 65 5.902 5.990 4.667 1.00 0.00 H new ATOM 0 HB3 ARG A 65 5.317 4.774 5.785 1.00 0.00 H new ATOM 0 HG2 ARG A 65 7.705 4.987 6.176 1.00 0.00 H new ATOM 0 HG3 ARG A 65 7.465 3.452 5.365 1.00 0.00 H new ATOM 0 HD2 ARG A 65 8.562 4.143 3.458 1.00 0.00 H new ATOM 0 HD3 ARG A 65 7.809 5.725 3.481 1.00 0.00 H new ATOM 0 HE ARG A 65 9.773 6.557 4.534 1.00 0.00 H new ATOM 0 HH11 ARG A 65 9.251 3.156 5.153 1.00 0.00 H new ATOM 0 HH12 ARG A 65 10.739 2.969 6.087 1.00 0.00 H new ATOM 0 HH21 ARG A 65 11.678 6.318 5.727 1.00 0.00 H new ATOM 0 HH22 ARG A 65 12.102 4.744 6.409 1.00 0.00 H new ATOM 159 N ALA A 66 4.270 1.999 3.389 1.00 0.00 N ATOM 160 CA ALA A 66 3.605 0.746 3.842 1.00 0.00 C ATOM 161 C ALA A 66 3.871 -0.370 2.828 1.00 0.00 C ATOM 162 O ALA A 66 4.118 -0.119 1.666 1.00 0.00 O ATOM 163 CB ALA A 66 2.097 0.982 3.955 1.00 0.00 C ATOM 0 H ALA A 66 4.289 2.140 2.379 1.00 0.00 H new ATOM 0 HA ALA A 66 4.003 0.455 4.814 1.00 0.00 H new ATOM 0 HB1 ALA A 66 1.609 0.065 4.287 1.00 0.00 H new ATOM 0 HB2 ALA A 66 1.906 1.776 4.677 1.00 0.00 H new ATOM 0 HB3 ALA A 66 1.700 1.273 2.982 1.00 0.00 H new ATOM 169 N GLY A 67 3.823 -1.599 3.261 1.00 0.00 N ATOM 170 CA GLY A 67 4.072 -2.730 2.323 1.00 0.00 C ATOM 171 C GLY A 67 2.987 -3.792 2.506 1.00 0.00 C ATOM 172 O GLY A 67 2.713 -4.231 3.606 1.00 0.00 O ATOM 0 H GLY A 67 3.622 -1.870 4.224 1.00 0.00 H new ATOM 0 HA2 GLY A 67 4.073 -2.370 1.294 1.00 0.00 H new ATOM 0 HA3 GLY A 67 5.055 -3.163 2.511 1.00 0.00 H new ATOM 176 N CYS A 68 2.365 -4.210 1.438 1.00 0.00 N ATOM 177 CA CYS A 68 1.298 -5.242 1.554 1.00 0.00 C ATOM 178 C CYS A 68 1.421 -6.238 0.397 1.00 0.00 C ATOM 179 O CYS A 68 1.490 -5.854 -0.754 1.00 0.00 O ATOM 180 CB CYS A 68 -0.074 -4.565 1.497 1.00 0.00 C ATOM 181 SG CYS A 68 -1.370 -5.808 1.727 1.00 0.00 S ATOM 0 H CYS A 68 2.550 -3.881 0.490 1.00 0.00 H new ATOM 0 HA CYS A 68 1.406 -5.770 2.502 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -0.147 -3.801 2.271 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -0.204 -4.062 0.539 1.00 0.00 H new ATOM 0 HG CYS A 68 -1.935 -6.062 0.584 1.00 0.00 H new ATOM 187 N PRO A 69 1.448 -7.510 0.700 1.00 0.00 N ATOM 188 CA PRO A 69 1.563 -8.579 -0.331 1.00 0.00 C ATOM 189 C PRO A 69 0.258 -8.782 -1.100 1.00 0.00 C ATOM 190 O PRO A 69 0.236 -9.379 -2.159 1.00 0.00 O ATOM 191 CB PRO A 69 1.908 -9.830 0.478 1.00 0.00 C ATOM 192 CG PRO A 69 1.359 -9.582 1.844 1.00 0.00 C ATOM 193 CD PRO A 69 1.371 -8.066 2.061 1.00 0.00 C ATOM 0 HA PRO A 69 2.307 -8.333 -1.088 1.00 0.00 H new ATOM 0 HB2 PRO A 69 1.465 -10.721 0.032 1.00 0.00 H new ATOM 0 HB3 PRO A 69 2.985 -9.992 0.511 1.00 0.00 H new ATOM 0 HG2 PRO A 69 0.346 -9.976 1.930 1.00 0.00 H new ATOM 0 HG3 PRO A 69 1.962 -10.085 2.600 1.00 0.00 H new ATOM 0 HD2 PRO A 69 0.473 -7.730 2.579 1.00 0.00 H new ATOM 0 HD3 PRO A 69 2.223 -7.757 2.667 1.00 0.00 H new ATOM 201 N SER A 70 -0.831 -8.288 -0.581 1.00 0.00 N ATOM 202 CA SER A 70 -2.128 -8.453 -1.291 1.00 0.00 C ATOM 203 C SER A 70 -2.536 -7.120 -1.918 1.00 0.00 C ATOM 204 O SER A 70 -2.420 -6.075 -1.311 1.00 0.00 O ATOM 205 CB SER A 70 -3.201 -8.898 -0.297 1.00 0.00 C ATOM 206 OG SER A 70 -4.482 -8.527 -0.790 1.00 0.00 O ATOM 0 H SER A 70 -0.879 -7.779 0.301 1.00 0.00 H new ATOM 0 HA SER A 70 -2.022 -9.206 -2.072 1.00 0.00 H new ATOM 0 HB2 SER A 70 -3.153 -9.977 -0.152 1.00 0.00 H new ATOM 0 HB3 SER A 70 -3.026 -8.438 0.675 1.00 0.00 H new ATOM 0 HG SER A 70 -5.172 -8.812 -0.155 1.00 0.00 H new ATOM 212 N LEU A 71 -3.014 -7.150 -3.131 1.00 0.00 N ATOM 213 CA LEU A 71 -3.432 -5.887 -3.800 1.00 0.00 C ATOM 214 C LEU A 71 -4.822 -5.484 -3.302 1.00 0.00 C ATOM 215 O LEU A 71 -5.135 -4.316 -3.181 1.00 0.00 O ATOM 216 CB LEU A 71 -3.476 -6.102 -5.314 1.00 0.00 C ATOM 217 CG LEU A 71 -3.221 -4.774 -6.029 1.00 0.00 C ATOM 218 CD1 LEU A 71 -3.323 -4.980 -7.541 1.00 0.00 C ATOM 219 CD2 LEU A 71 -4.266 -3.748 -5.585 1.00 0.00 C ATOM 0 H LEU A 71 -3.133 -7.996 -3.688 1.00 0.00 H new ATOM 0 HA LEU A 71 -2.718 -5.098 -3.566 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -2.726 -6.835 -5.609 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -4.446 -6.503 -5.606 1.00 0.00 H new ATOM 0 HG LEU A 71 -2.224 -4.412 -5.778 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -3.141 -4.034 -8.050 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -2.581 -5.712 -7.859 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -4.320 -5.342 -7.792 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -4.085 -2.801 -6.094 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -5.262 -4.111 -5.837 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -4.196 -3.600 -4.507 1.00 0.00 H new ATOM 231 N ALA A 72 -5.658 -6.443 -3.011 1.00 0.00 N ATOM 232 CA ALA A 72 -7.027 -6.118 -2.522 1.00 0.00 C ATOM 233 C ALA A 72 -6.930 -5.189 -1.309 1.00 0.00 C ATOM 234 O ALA A 72 -7.557 -4.149 -1.261 1.00 0.00 O ATOM 235 CB ALA A 72 -7.743 -7.408 -2.119 1.00 0.00 C ATOM 0 H ALA A 72 -5.451 -7.439 -3.091 1.00 0.00 H new ATOM 0 HA ALA A 72 -7.587 -5.622 -3.315 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -8.745 -7.171 -1.761 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -7.813 -8.070 -2.982 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -7.182 -7.903 -1.326 1.00 0.00 H new ATOM 241 N SER A 73 -6.150 -5.555 -0.330 1.00 0.00 N ATOM 242 CA SER A 73 -6.016 -4.694 0.878 1.00 0.00 C ATOM 243 C SER A 73 -5.188 -3.454 0.534 1.00 0.00 C ATOM 244 O SER A 73 -5.408 -2.383 1.064 1.00 0.00 O ATOM 245 CB SER A 73 -5.318 -5.479 1.989 1.00 0.00 C ATOM 246 OG SER A 73 -6.138 -6.571 2.378 1.00 0.00 O ATOM 0 H SER A 73 -5.599 -6.413 -0.314 1.00 0.00 H new ATOM 0 HA SER A 73 -7.006 -4.387 1.215 1.00 0.00 H new ATOM 0 HB2 SER A 73 -4.351 -5.841 1.641 1.00 0.00 H new ATOM 0 HB3 SER A 73 -5.127 -4.830 2.844 1.00 0.00 H new ATOM 0 HG SER A 73 -5.693 -7.077 3.089 1.00 0.00 H new ATOM 252 N MET A 74 -4.239 -3.590 -0.351 1.00 0.00 N ATOM 253 CA MET A 74 -3.398 -2.418 -0.727 1.00 0.00 C ATOM 254 C MET A 74 -4.267 -1.366 -1.420 1.00 0.00 C ATOM 255 O MET A 74 -4.086 -0.179 -1.235 1.00 0.00 O ATOM 256 CB MET A 74 -2.288 -2.870 -1.678 1.00 0.00 C ATOM 257 CG MET A 74 -1.197 -1.800 -1.735 1.00 0.00 C ATOM 258 SD MET A 74 -0.928 -1.303 -3.455 1.00 0.00 S ATOM 259 CE MET A 74 0.637 -0.432 -3.197 1.00 0.00 C ATOM 0 H MET A 74 -4.010 -4.461 -0.830 1.00 0.00 H new ATOM 0 HA MET A 74 -2.954 -1.988 0.171 1.00 0.00 H new ATOM 0 HB2 MET A 74 -1.867 -3.816 -1.338 1.00 0.00 H new ATOM 0 HB3 MET A 74 -2.696 -3.042 -2.674 1.00 0.00 H new ATOM 0 HG2 MET A 74 -1.488 -0.936 -1.137 1.00 0.00 H new ATOM 0 HG3 MET A 74 -0.271 -2.186 -1.308 1.00 0.00 H new ATOM 0 HE1 MET A 74 0.469 0.643 -3.256 1.00 0.00 H new ATOM 0 HE2 MET A 74 1.036 -0.683 -2.214 1.00 0.00 H new ATOM 0 HE3 MET A 74 1.350 -0.731 -3.965 1.00 0.00 H new ATOM 269 N GLN A 75 -5.209 -1.790 -2.217 1.00 0.00 N ATOM 270 CA GLN A 75 -6.086 -0.812 -2.919 1.00 0.00 C ATOM 271 C GLN A 75 -6.918 -0.043 -1.891 1.00 0.00 C ATOM 272 O GLN A 75 -7.249 1.110 -2.083 1.00 0.00 O ATOM 273 CB GLN A 75 -7.018 -1.557 -3.876 1.00 0.00 C ATOM 274 CG GLN A 75 -7.700 -0.553 -4.809 1.00 0.00 C ATOM 275 CD GLN A 75 -9.123 -1.024 -5.116 1.00 0.00 C ATOM 276 OE1 GLN A 75 -9.373 -2.208 -5.221 1.00 0.00 O ATOM 277 NE2 GLN A 75 -10.071 -0.140 -5.267 1.00 0.00 N ATOM 0 H GLN A 75 -5.409 -2.771 -2.412 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.470 -0.112 -3.484 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -6.453 -2.285 -4.458 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -7.767 -2.113 -3.312 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -7.724 0.433 -4.344 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -7.131 -0.455 -5.733 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -9.860 0.854 -5.179 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -11.023 -0.443 -5.473 1.00 0.00 H new ATOM 286 N ALA A 76 -7.260 -0.673 -0.801 1.00 0.00 N ATOM 287 CA ALA A 76 -8.071 0.021 0.238 1.00 0.00 C ATOM 288 C ALA A 76 -7.262 1.179 0.827 1.00 0.00 C ATOM 289 O ALA A 76 -7.798 2.215 1.165 1.00 0.00 O ATOM 290 CB ALA A 76 -8.431 -0.966 1.349 1.00 0.00 C ATOM 0 H ALA A 76 -7.013 -1.639 -0.585 1.00 0.00 H new ATOM 0 HA ALA A 76 -8.985 0.408 -0.213 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -9.024 -0.458 2.109 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -9.007 -1.791 0.930 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -7.518 -1.354 1.801 1.00 0.00 H new ATOM 296 N HIS A 77 -5.972 1.015 0.945 1.00 0.00 N ATOM 297 CA HIS A 77 -5.131 2.109 1.502 1.00 0.00 C ATOM 298 C HIS A 77 -4.881 3.139 0.404 1.00 0.00 C ATOM 299 O HIS A 77 -4.816 4.328 0.649 1.00 0.00 O ATOM 300 CB HIS A 77 -3.796 1.536 1.983 1.00 0.00 C ATOM 301 CG HIS A 77 -2.731 2.594 1.893 1.00 0.00 C ATOM 302 ND1 HIS A 77 -2.901 3.862 2.428 1.00 0.00 N ATOM 303 CD2 HIS A 77 -1.478 2.590 1.333 1.00 0.00 C ATOM 304 CE1 HIS A 77 -1.778 4.561 2.181 1.00 0.00 C ATOM 305 NE2 HIS A 77 -0.878 3.832 1.516 1.00 0.00 N ATOM 0 H HIS A 77 -5.466 0.170 0.679 1.00 0.00 H new ATOM 0 HA HIS A 77 -5.640 2.579 2.344 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -3.888 1.185 3.011 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -3.519 0.674 1.376 1.00 0.00 H new ATOM 0 HD1 HIS A 77 -3.727 4.203 2.919 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -1.026 1.750 0.827 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -1.623 5.586 2.484 1.00 0.00 H new ATOM 313 N MET A 78 -4.745 2.683 -0.807 1.00 0.00 N ATOM 314 CA MET A 78 -4.503 3.614 -1.939 1.00 0.00 C ATOM 315 C MET A 78 -5.719 4.526 -2.115 1.00 0.00 C ATOM 316 O MET A 78 -5.599 5.667 -2.513 1.00 0.00 O ATOM 317 CB MET A 78 -4.287 2.797 -3.212 1.00 0.00 C ATOM 318 CG MET A 78 -2.873 2.217 -3.213 1.00 0.00 C ATOM 319 SD MET A 78 -2.523 1.482 -4.830 1.00 0.00 S ATOM 320 CE MET A 78 -1.719 2.927 -5.567 1.00 0.00 C ATOM 0 H MET A 78 -4.792 1.697 -1.063 1.00 0.00 H new ATOM 0 HA MET A 78 -3.622 4.224 -1.738 1.00 0.00 H new ATOM 0 HB2 MET A 78 -5.021 1.993 -3.270 1.00 0.00 H new ATOM 0 HB3 MET A 78 -4.434 3.426 -4.090 1.00 0.00 H new ATOM 0 HG2 MET A 78 -2.147 3.000 -2.993 1.00 0.00 H new ATOM 0 HG3 MET A 78 -2.777 1.464 -2.431 1.00 0.00 H new ATOM 0 HE1 MET A 78 -1.415 2.693 -6.587 1.00 0.00 H new ATOM 0 HE2 MET A 78 -2.416 3.765 -5.579 1.00 0.00 H new ATOM 0 HE3 MET A 78 -0.841 3.194 -4.979 1.00 0.00 H new ATOM 330 N ARG A 79 -6.889 4.030 -1.818 1.00 0.00 N ATOM 331 CA ARG A 79 -8.112 4.866 -1.965 1.00 0.00 C ATOM 332 C ARG A 79 -8.053 6.021 -0.965 1.00 0.00 C ATOM 333 O ARG A 79 -8.700 7.036 -1.133 1.00 0.00 O ATOM 334 CB ARG A 79 -9.350 4.010 -1.686 1.00 0.00 C ATOM 335 CG ARG A 79 -10.612 4.845 -1.912 1.00 0.00 C ATOM 336 CD ARG A 79 -11.028 5.514 -0.599 1.00 0.00 C ATOM 337 NE ARG A 79 -12.142 4.744 0.020 1.00 0.00 N ATOM 338 CZ ARG A 79 -12.979 5.341 0.825 1.00 0.00 C ATOM 339 NH1 ARG A 79 -12.843 6.613 1.081 1.00 0.00 N ATOM 340 NH2 ARG A 79 -13.951 4.666 1.373 1.00 0.00 N ATOM 0 H ARG A 79 -7.050 3.081 -1.480 1.00 0.00 H new ATOM 0 HA ARG A 79 -8.168 5.262 -2.979 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -9.357 3.138 -2.340 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -9.325 3.640 -0.661 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -10.428 5.602 -2.675 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -11.419 4.211 -2.280 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -10.179 5.558 0.084 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -11.341 6.541 -0.785 1.00 0.00 H new ATOM 0 HE ARG A 79 -12.251 3.751 -0.185 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -12.083 7.141 0.652 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -13.497 7.079 1.710 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -14.057 3.672 1.173 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -14.605 5.133 2.002 1.00 0.00 H new ATOM 354 N GLY A 80 -7.281 5.874 0.077 1.00 0.00 N ATOM 355 CA GLY A 80 -7.179 6.961 1.089 1.00 0.00 C ATOM 356 C GLY A 80 -6.084 7.944 0.674 1.00 0.00 C ATOM 357 O GLY A 80 -5.976 9.029 1.210 1.00 0.00 O ATOM 0 H GLY A 80 -6.716 5.047 0.270 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -8.133 7.480 1.178 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -6.952 6.540 2.069 1.00 0.00 H new ATOM 361 N HIS A 81 -5.271 7.574 -0.277 1.00 0.00 N ATOM 362 CA HIS A 81 -4.185 8.490 -0.725 1.00 0.00 C ATOM 363 C HIS A 81 -3.648 8.023 -2.079 1.00 0.00 C ATOM 364 O HIS A 81 -3.470 6.844 -2.314 1.00 0.00 O ATOM 365 CB HIS A 81 -3.055 8.486 0.309 1.00 0.00 C ATOM 366 CG HIS A 81 -2.008 7.481 -0.086 1.00 0.00 C ATOM 367 ND1 HIS A 81 -2.274 6.121 -0.151 1.00 0.00 N ATOM 368 CD2 HIS A 81 -0.689 7.621 -0.438 1.00 0.00 C ATOM 369 CE1 HIS A 81 -1.140 5.505 -0.529 1.00 0.00 C ATOM 370 NE2 HIS A 81 -0.143 6.373 -0.718 1.00 0.00 N ATOM 0 H HIS A 81 -5.312 6.678 -0.763 1.00 0.00 H new ATOM 0 HA HIS A 81 -4.579 9.501 -0.824 1.00 0.00 H new ATOM 0 HB2 HIS A 81 -2.611 9.479 0.380 1.00 0.00 H new ATOM 0 HB3 HIS A 81 -3.452 8.243 1.295 1.00 0.00 H new ATOM 0 HD2 HIS A 81 -0.156 8.559 -0.490 1.00 0.00 H new ATOM 0 HE1 HIS A 81 -1.047 4.437 -0.663 1.00 0.00 H new ATOM 0 HE2 HIS A 81 0.813 6.165 -1.006 1.00 0.00 H new ATOM 378 N SER A 82 -3.389 8.938 -2.973 1.00 0.00 N ATOM 379 CA SER A 82 -2.864 8.546 -4.311 1.00 0.00 C ATOM 380 C SER A 82 -1.659 9.420 -4.663 1.00 0.00 C ATOM 381 O SER A 82 -1.272 9.421 -5.820 1.00 0.00 O ATOM 382 CB SER A 82 -3.957 8.737 -5.362 1.00 0.00 C ATOM 383 OG SER A 82 -3.989 7.603 -6.219 1.00 0.00 O ATOM 384 OXT SER A 82 -1.144 10.072 -3.770 1.00 0.00 O ATOM 0 H SER A 82 -3.518 9.940 -2.834 1.00 0.00 H new ATOM 0 HA SER A 82 -2.559 7.500 -4.290 1.00 0.00 H new ATOM 0 HB2 SER A 82 -4.924 8.868 -4.877 1.00 0.00 H new ATOM 0 HB3 SER A 82 -3.766 9.640 -5.942 1.00 0.00 H new ATOM 0 HG SER A 82 -4.690 7.722 -6.893 1.00 0.00 H new TER 390 SER A 82 HETATM 391 ZN ZN A 85 0.399 5.009 0.596 1.00 0.00 ZN