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 Single : A 59 TYR OH : rot 150:sc= -1.3 USER MOD Single : A 68 CYS SG : rot -150:sc= -0.143 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 180:sc= 0 (180deg=0) USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 78 MET CE :methyl -118:sc= -0.0453 (180deg=-0.266) USER MOD Single : A 82 SER OG : rot -55:sc= -0.48! USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 56 11.601 -4.112 -0.876 1.00 0.00 N ATOM 2 CA ALA A 56 11.715 -5.432 -1.556 1.00 0.00 C ATOM 3 C ALA A 56 10.462 -6.262 -1.269 1.00 0.00 C ATOM 4 O ALA A 56 10.468 -7.472 -1.384 1.00 0.00 O ATOM 5 CB ALA A 56 12.948 -6.171 -1.032 1.00 0.00 C ATOM 0 HA ALA A 56 11.813 -5.280 -2.631 1.00 0.00 H new ATOM 0 HB1 ALA A 56 13.032 -7.137 -1.529 1.00 0.00 H new ATOM 0 HB2 ALA A 56 13.841 -5.579 -1.236 1.00 0.00 H new ATOM 0 HB3 ALA A 56 12.851 -6.324 0.043 1.00 0.00 H new ATOM 13 N ALA A 57 9.388 -5.623 -0.895 1.00 0.00 N ATOM 14 CA ALA A 57 8.137 -6.377 -0.600 1.00 0.00 C ATOM 15 C ALA A 57 7.190 -6.282 -1.799 1.00 0.00 C ATOM 16 O ALA A 57 7.300 -5.391 -2.618 1.00 0.00 O ATOM 17 CB ALA A 57 7.459 -5.778 0.633 1.00 0.00 C ATOM 0 H ALA A 57 9.322 -4.612 -0.781 1.00 0.00 H new ATOM 0 HA ALA A 57 8.379 -7.422 -0.409 1.00 0.00 H new ATOM 0 HB1 ALA A 57 6.544 -6.329 0.849 1.00 0.00 H new ATOM 0 HB2 ALA A 57 8.133 -5.845 1.487 1.00 0.00 H new ATOM 0 HB3 ALA A 57 7.216 -4.732 0.443 1.00 0.00 H new ATOM 23 N PRO A 58 6.265 -7.198 -1.898 1.00 0.00 N ATOM 24 CA PRO A 58 5.275 -7.231 -3.010 1.00 0.00 C ATOM 25 C PRO A 58 4.698 -5.844 -3.312 1.00 0.00 C ATOM 26 O PRO A 58 4.743 -5.373 -4.431 1.00 0.00 O ATOM 27 CB PRO A 58 4.184 -8.165 -2.490 1.00 0.00 C ATOM 28 CG PRO A 58 4.874 -9.081 -1.532 1.00 0.00 C ATOM 29 CD PRO A 58 6.062 -8.309 -0.953 1.00 0.00 C ATOM 0 HA PRO A 58 5.723 -7.563 -3.946 1.00 0.00 H new ATOM 0 HB2 PRO A 58 3.389 -7.605 -1.996 1.00 0.00 H new ATOM 0 HB3 PRO A 58 3.722 -8.723 -3.305 1.00 0.00 H new ATOM 0 HG2 PRO A 58 4.194 -9.394 -0.740 1.00 0.00 H new ATOM 0 HG3 PRO A 58 5.211 -9.986 -2.038 1.00 0.00 H new ATOM 0 HD2 PRO A 58 5.848 -7.944 0.051 1.00 0.00 H new ATOM 0 HD3 PRO A 58 6.949 -8.938 -0.881 1.00 0.00 H new ATOM 37 N TYR A 59 4.156 -5.186 -2.324 1.00 0.00 N ATOM 38 CA TYR A 59 3.579 -3.831 -2.558 1.00 0.00 C ATOM 39 C TYR A 59 4.125 -2.856 -1.513 1.00 0.00 C ATOM 40 O TYR A 59 3.524 -2.640 -0.479 1.00 0.00 O ATOM 41 CB TYR A 59 2.055 -3.899 -2.447 1.00 0.00 C ATOM 42 CG TYR A 59 1.486 -4.535 -3.692 1.00 0.00 C ATOM 43 CD1 TYR A 59 1.602 -3.884 -4.926 1.00 0.00 C ATOM 44 CD2 TYR A 59 0.846 -5.778 -3.614 1.00 0.00 C ATOM 45 CE1 TYR A 59 1.076 -4.474 -6.081 1.00 0.00 C ATOM 46 CE2 TYR A 59 0.319 -6.368 -4.769 1.00 0.00 C ATOM 47 CZ TYR A 59 0.435 -5.717 -6.003 1.00 0.00 C ATOM 48 OH TYR A 59 -0.083 -6.299 -7.142 1.00 0.00 O ATOM 0 H TYR A 59 4.088 -5.527 -1.365 1.00 0.00 H new ATOM 0 HA TYR A 59 3.855 -3.486 -3.555 1.00 0.00 H new ATOM 0 HB2 TYR A 59 1.769 -4.477 -1.568 1.00 0.00 H new ATOM 0 HB3 TYR A 59 1.644 -2.898 -2.317 1.00 0.00 H new ATOM 0 HD1 TYR A 59 2.097 -2.926 -4.987 1.00 0.00 H new ATOM 0 HD2 TYR A 59 0.759 -6.282 -2.663 1.00 0.00 H new ATOM 0 HE1 TYR A 59 1.164 -3.971 -7.033 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -0.177 -7.325 -4.708 1.00 0.00 H new ATOM 0 HH TYR A 59 -0.052 -7.275 -7.054 1.00 0.00 H new ATOM 58 N ARG A 60 5.260 -2.266 -1.773 1.00 0.00 N ATOM 59 CA ARG A 60 5.842 -1.305 -0.794 1.00 0.00 C ATOM 60 C ARG A 60 5.533 0.126 -1.239 1.00 0.00 C ATOM 61 O ARG A 60 6.267 0.721 -2.002 1.00 0.00 O ATOM 62 CB ARG A 60 7.359 -1.503 -0.726 1.00 0.00 C ATOM 63 CG ARG A 60 7.779 -1.754 0.725 1.00 0.00 C ATOM 64 CD ARG A 60 7.760 -0.434 1.498 1.00 0.00 C ATOM 65 NE ARG A 60 9.131 -0.130 1.995 1.00 0.00 N ATOM 66 CZ ARG A 60 9.531 1.108 2.094 1.00 0.00 C ATOM 67 NH1 ARG A 60 8.731 2.083 1.758 1.00 0.00 N ATOM 68 NH2 ARG A 60 10.733 1.373 2.528 1.00 0.00 N ATOM 0 H ARG A 60 5.809 -2.408 -2.621 1.00 0.00 H new ATOM 0 HA ARG A 60 5.408 -1.480 0.190 1.00 0.00 H new ATOM 0 HB2 ARG A 60 7.655 -2.345 -1.352 1.00 0.00 H new ATOM 0 HB3 ARG A 60 7.869 -0.622 -1.116 1.00 0.00 H new ATOM 0 HG2 ARG A 60 7.103 -2.471 1.192 1.00 0.00 H new ATOM 0 HG3 ARG A 60 8.777 -2.191 0.755 1.00 0.00 H new ATOM 0 HD2 ARG A 60 7.408 0.372 0.854 1.00 0.00 H new ATOM 0 HD3 ARG A 60 7.065 -0.500 2.335 1.00 0.00 H new ATOM 0 HE ARG A 60 9.758 -0.890 2.258 1.00 0.00 H new ATOM 0 HH11 ARG A 60 7.792 1.878 1.418 1.00 0.00 H new ATOM 0 HH12 ARG A 60 9.045 3.050 1.836 1.00 0.00 H new ATOM 0 HH21 ARG A 60 11.360 0.612 2.790 1.00 0.00 H new ATOM 0 HH22 ARG A 60 11.045 2.341 2.605 1.00 0.00 H new ATOM 82 N CYS A 61 4.452 0.683 -0.767 1.00 0.00 N ATOM 83 CA CYS A 61 4.095 2.074 -1.163 1.00 0.00 C ATOM 84 C CYS A 61 4.940 3.066 -0.356 1.00 0.00 C ATOM 85 O CYS A 61 4.826 3.148 0.850 1.00 0.00 O ATOM 86 CB CYS A 61 2.612 2.320 -0.877 1.00 0.00 C ATOM 87 SG CYS A 61 2.353 4.073 -0.506 1.00 0.00 S ATOM 0 H CYS A 61 3.800 0.234 -0.124 1.00 0.00 H new ATOM 0 HA CYS A 61 4.289 2.211 -2.227 1.00 0.00 H new ATOM 0 HB2 CYS A 61 2.011 2.027 -1.738 1.00 0.00 H new ATOM 0 HB3 CYS A 61 2.286 1.707 -0.037 1.00 0.00 H new ATOM 92 N PRO A 62 5.784 3.813 -1.020 1.00 0.00 N ATOM 93 CA PRO A 62 6.663 4.816 -0.358 1.00 0.00 C ATOM 94 C PRO A 62 5.913 6.105 -0.010 1.00 0.00 C ATOM 95 O PRO A 62 6.232 6.781 0.949 1.00 0.00 O ATOM 96 CB PRO A 62 7.741 5.092 -1.405 1.00 0.00 C ATOM 97 CG PRO A 62 7.091 4.823 -2.723 1.00 0.00 C ATOM 98 CD PRO A 62 5.992 3.785 -2.477 1.00 0.00 C ATOM 0 HA PRO A 62 7.056 4.450 0.590 1.00 0.00 H new ATOM 0 HB2 PRO A 62 8.094 6.121 -1.344 1.00 0.00 H new ATOM 0 HB3 PRO A 62 8.608 4.448 -1.256 1.00 0.00 H new ATOM 0 HG2 PRO A 62 6.671 5.738 -3.140 1.00 0.00 H new ATOM 0 HG3 PRO A 62 7.819 4.450 -3.443 1.00 0.00 H new ATOM 0 HD2 PRO A 62 5.078 4.039 -3.014 1.00 0.00 H new ATOM 0 HD3 PRO A 62 6.297 2.795 -2.816 1.00 0.00 H new ATOM 106 N LEU A 63 4.920 6.452 -0.783 1.00 0.00 N ATOM 107 CA LEU A 63 4.151 7.695 -0.498 1.00 0.00 C ATOM 108 C LEU A 63 3.927 7.827 1.010 1.00 0.00 C ATOM 109 O LEU A 63 4.011 8.904 1.567 1.00 0.00 O ATOM 110 CB LEU A 63 2.799 7.631 -1.210 1.00 0.00 C ATOM 111 CG LEU A 63 3.011 7.243 -2.675 1.00 0.00 C ATOM 112 CD1 LEU A 63 1.660 7.196 -3.390 1.00 0.00 C ATOM 113 CD2 LEU A 63 3.910 8.281 -3.350 1.00 0.00 C ATOM 0 H LEU A 63 4.608 5.927 -1.600 1.00 0.00 H new ATOM 0 HA LEU A 63 4.712 8.558 -0.857 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.152 6.903 -0.720 1.00 0.00 H new ATOM 0 HB3 LEU A 63 2.297 8.597 -1.148 1.00 0.00 H new ATOM 0 HG LEU A 63 3.484 6.262 -2.728 1.00 0.00 H new ATOM 0 HD11 LEU A 63 1.810 6.920 -4.434 1.00 0.00 H new ATOM 0 HD12 LEU A 63 1.019 6.458 -2.908 1.00 0.00 H new ATOM 0 HD13 LEU A 63 1.187 8.177 -3.339 1.00 0.00 H new ATOM 0 HD21 LEU A 63 4.062 8.007 -4.394 1.00 0.00 H new ATOM 0 HD22 LEU A 63 3.436 9.261 -3.298 1.00 0.00 H new ATOM 0 HD23 LEU A 63 4.873 8.316 -2.840 1.00 0.00 H new ATOM 125 N CYS A 64 3.643 6.741 1.675 1.00 0.00 N ATOM 126 CA CYS A 64 3.413 6.808 3.146 1.00 0.00 C ATOM 127 C CYS A 64 4.349 5.826 3.854 1.00 0.00 C ATOM 128 O CYS A 64 4.551 5.901 5.051 1.00 0.00 O ATOM 129 CB CYS A 64 1.961 6.440 3.453 1.00 0.00 C ATOM 130 SG CYS A 64 1.305 5.408 2.119 1.00 0.00 S ATOM 0 H CYS A 64 3.560 5.811 1.264 1.00 0.00 H new ATOM 0 HA CYS A 64 3.613 7.820 3.499 1.00 0.00 H new ATOM 0 HB2 CYS A 64 1.903 5.907 4.402 1.00 0.00 H new ATOM 0 HB3 CYS A 64 1.360 7.343 3.557 1.00 0.00 H new ATOM 135 N ARG A 65 4.922 4.906 3.127 1.00 0.00 N ATOM 136 CA ARG A 65 5.844 3.922 3.761 1.00 0.00 C ATOM 137 C ARG A 65 5.032 2.758 4.333 1.00 0.00 C ATOM 138 O ARG A 65 4.705 2.732 5.503 1.00 0.00 O ATOM 139 CB ARG A 65 6.621 4.604 4.889 1.00 0.00 C ATOM 140 CG ARG A 65 7.996 3.948 5.029 1.00 0.00 C ATOM 141 CD ARG A 65 8.960 4.561 4.013 1.00 0.00 C ATOM 142 NE ARG A 65 10.357 4.172 4.355 1.00 0.00 N ATOM 143 CZ ARG A 65 11.348 4.583 3.613 1.00 0.00 C ATOM 144 NH1 ARG A 65 11.117 5.337 2.575 1.00 0.00 N ATOM 145 NH2 ARG A 65 12.572 4.240 3.911 1.00 0.00 N ATOM 0 H ARG A 65 4.791 4.793 2.122 1.00 0.00 H new ATOM 0 HA ARG A 65 6.543 3.546 3.014 1.00 0.00 H new ATOM 0 HB2 ARG A 65 6.733 5.667 4.677 1.00 0.00 H new ATOM 0 HB3 ARG A 65 6.070 4.522 5.826 1.00 0.00 H new ATOM 0 HG2 ARG A 65 8.377 4.091 6.040 1.00 0.00 H new ATOM 0 HG3 ARG A 65 7.916 2.873 4.867 1.00 0.00 H new ATOM 0 HD2 ARG A 65 8.712 4.219 3.008 1.00 0.00 H new ATOM 0 HD3 ARG A 65 8.863 5.647 4.013 1.00 0.00 H new ATOM 0 HE ARG A 65 10.538 3.585 5.169 1.00 0.00 H new ATOM 0 HH11 ARG A 65 10.161 5.606 2.343 1.00 0.00 H new ATOM 0 HH12 ARG A 65 11.892 5.658 1.995 1.00 0.00 H new ATOM 0 HH21 ARG A 65 12.753 3.651 4.724 1.00 0.00 H new ATOM 0 HH22 ARG A 65 13.347 4.561 3.331 1.00 0.00 H new ATOM 159 N ALA A 66 4.706 1.793 3.518 1.00 0.00 N ATOM 160 CA ALA A 66 3.916 0.632 4.017 1.00 0.00 C ATOM 161 C ALA A 66 4.139 -0.571 3.097 1.00 0.00 C ATOM 162 O ALA A 66 4.495 -0.425 1.944 1.00 0.00 O ATOM 163 CB ALA A 66 2.430 0.994 4.031 1.00 0.00 C ATOM 0 H ALA A 66 4.952 1.758 2.529 1.00 0.00 H new ATOM 0 HA ALA A 66 4.239 0.381 5.028 1.00 0.00 H new ATOM 0 HB1 ALA A 66 1.852 0.145 4.396 1.00 0.00 H new ATOM 0 HB2 ALA A 66 2.270 1.850 4.686 1.00 0.00 H new ATOM 0 HB3 ALA A 66 2.107 1.245 3.021 1.00 0.00 H new ATOM 169 N GLY A 67 3.935 -1.758 3.596 1.00 0.00 N ATOM 170 CA GLY A 67 4.136 -2.968 2.749 1.00 0.00 C ATOM 171 C GLY A 67 2.965 -3.932 2.949 1.00 0.00 C ATOM 172 O GLY A 67 2.651 -4.322 4.055 1.00 0.00 O ATOM 0 H GLY A 67 3.638 -1.943 4.554 1.00 0.00 H new ATOM 0 HA2 GLY A 67 4.210 -2.682 1.700 1.00 0.00 H new ATOM 0 HA3 GLY A 67 5.073 -3.458 3.013 1.00 0.00 H new ATOM 176 N CYS A 68 2.317 -4.320 1.884 1.00 0.00 N ATOM 177 CA CYS A 68 1.167 -5.259 2.013 1.00 0.00 C ATOM 178 C CYS A 68 1.316 -6.391 0.992 1.00 0.00 C ATOM 179 O CYS A 68 1.508 -6.151 -0.183 1.00 0.00 O ATOM 180 CB CYS A 68 -0.138 -4.504 1.750 1.00 0.00 C ATOM 181 SG CYS A 68 0.137 -3.253 0.471 1.00 0.00 S ATOM 0 H CYS A 68 2.534 -4.027 0.931 1.00 0.00 H new ATOM 0 HA CYS A 68 1.149 -5.677 3.019 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -0.915 -5.199 1.433 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -0.488 -4.031 2.667 1.00 0.00 H new ATOM 0 HG CYS A 68 -0.666 -2.249 0.666 1.00 0.00 H new ATOM 187 N PRO A 69 1.229 -7.616 1.438 1.00 0.00 N ATOM 188 CA PRO A 69 1.357 -8.805 0.547 1.00 0.00 C ATOM 189 C PRO A 69 0.112 -9.019 -0.316 1.00 0.00 C ATOM 190 O PRO A 69 0.157 -9.686 -1.331 1.00 0.00 O ATOM 191 CB PRO A 69 1.541 -9.970 1.519 1.00 0.00 C ATOM 192 CG PRO A 69 0.895 -9.531 2.791 1.00 0.00 C ATOM 193 CD PRO A 69 1.000 -8.004 2.838 1.00 0.00 C ATOM 0 HA PRO A 69 2.180 -8.694 -0.160 1.00 0.00 H new ATOM 0 HB2 PRO A 69 1.077 -10.879 1.136 1.00 0.00 H new ATOM 0 HB3 PRO A 69 2.597 -10.192 1.671 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -0.147 -9.848 2.824 1.00 0.00 H new ATOM 0 HG3 PRO A 69 1.392 -9.979 3.651 1.00 0.00 H new ATOM 0 HD2 PRO A 69 0.089 -7.554 3.232 1.00 0.00 H new ATOM 0 HD3 PRO A 69 1.819 -7.680 3.480 1.00 0.00 H new ATOM 201 N SER A 70 -0.997 -8.456 0.074 1.00 0.00 N ATOM 202 CA SER A 70 -2.236 -8.630 -0.731 1.00 0.00 C ATOM 203 C SER A 70 -2.459 -7.385 -1.592 1.00 0.00 C ATOM 204 O SER A 70 -2.298 -6.270 -1.140 1.00 0.00 O ATOM 205 CB SER A 70 -3.430 -8.824 0.204 1.00 0.00 C ATOM 206 OG SER A 70 -3.466 -10.175 0.644 1.00 0.00 O ATOM 0 H SER A 70 -1.098 -7.885 0.913 1.00 0.00 H new ATOM 0 HA SER A 70 -2.134 -9.505 -1.373 1.00 0.00 H new ATOM 0 HB2 SER A 70 -3.350 -8.153 1.059 1.00 0.00 H new ATOM 0 HB3 SER A 70 -4.356 -8.573 -0.313 1.00 0.00 H new ATOM 0 HG SER A 70 -4.229 -10.303 1.245 1.00 0.00 H new ATOM 212 N LEU A 71 -2.831 -7.571 -2.827 1.00 0.00 N ATOM 213 CA LEU A 71 -3.068 -6.399 -3.716 1.00 0.00 C ATOM 214 C LEU A 71 -4.316 -5.647 -3.246 1.00 0.00 C ATOM 215 O LEU A 71 -4.385 -4.437 -3.312 1.00 0.00 O ATOM 216 CB LEU A 71 -3.275 -6.880 -5.154 1.00 0.00 C ATOM 217 CG LEU A 71 -2.959 -5.741 -6.125 1.00 0.00 C ATOM 218 CD1 LEU A 71 -2.912 -6.285 -7.553 1.00 0.00 C ATOM 219 CD2 LEU A 71 -4.047 -4.670 -6.022 1.00 0.00 C ATOM 0 H LEU A 71 -2.981 -8.482 -3.260 1.00 0.00 H new ATOM 0 HA LEU A 71 -2.205 -5.734 -3.677 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -2.631 -7.735 -5.359 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -4.303 -7.215 -5.292 1.00 0.00 H new ATOM 0 HG LEU A 71 -1.993 -5.305 -5.872 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -2.687 -5.473 -8.244 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -2.138 -7.049 -7.626 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -3.878 -6.721 -7.808 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -3.824 -3.857 -6.713 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -5.013 -5.107 -6.275 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -4.080 -4.282 -5.004 1.00 0.00 H new ATOM 231 N ALA A 72 -5.302 -6.357 -2.768 1.00 0.00 N ATOM 232 CA ALA A 72 -6.542 -5.682 -2.292 1.00 0.00 C ATOM 233 C ALA A 72 -6.174 -4.611 -1.264 1.00 0.00 C ATOM 234 O ALA A 72 -6.672 -3.503 -1.303 1.00 0.00 O ATOM 235 CB ALA A 72 -7.469 -6.715 -1.646 1.00 0.00 C ATOM 0 H ALA A 72 -5.302 -7.374 -2.687 1.00 0.00 H new ATOM 0 HA ALA A 72 -7.051 -5.216 -3.136 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -8.376 -6.222 -1.297 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -7.730 -7.479 -2.379 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -6.962 -7.181 -0.801 1.00 0.00 H new ATOM 241 N SER A 73 -5.306 -4.933 -0.345 1.00 0.00 N ATOM 242 CA SER A 73 -4.905 -3.931 0.684 1.00 0.00 C ATOM 243 C SER A 73 -4.186 -2.766 0.002 1.00 0.00 C ATOM 244 O SER A 73 -4.441 -1.613 0.289 1.00 0.00 O ATOM 245 CB SER A 73 -3.967 -4.588 1.696 1.00 0.00 C ATOM 246 OG SER A 73 -4.736 -5.294 2.662 1.00 0.00 O ATOM 0 H SER A 73 -4.857 -5.845 -0.262 1.00 0.00 H new ATOM 0 HA SER A 73 -5.791 -3.561 1.199 1.00 0.00 H new ATOM 0 HB2 SER A 73 -3.286 -5.270 1.188 1.00 0.00 H new ATOM 0 HB3 SER A 73 -3.354 -3.831 2.185 1.00 0.00 H new ATOM 0 HG SER A 73 -4.137 -5.718 3.311 1.00 0.00 H new ATOM 252 N MET A 74 -3.290 -3.058 -0.901 1.00 0.00 N ATOM 253 CA MET A 74 -2.557 -1.967 -1.602 1.00 0.00 C ATOM 254 C MET A 74 -3.563 -1.013 -2.249 1.00 0.00 C ATOM 255 O MET A 74 -3.521 0.183 -2.041 1.00 0.00 O ATOM 256 CB MET A 74 -1.658 -2.571 -2.683 1.00 0.00 C ATOM 257 CG MET A 74 -1.381 -1.522 -3.762 1.00 0.00 C ATOM 258 SD MET A 74 -1.053 0.077 -2.980 1.00 0.00 S ATOM 259 CE MET A 74 -0.078 0.791 -4.327 1.00 0.00 C ATOM 0 H MET A 74 -3.034 -4.004 -1.183 1.00 0.00 H new ATOM 0 HA MET A 74 -1.945 -1.419 -0.885 1.00 0.00 H new ATOM 0 HB2 MET A 74 -0.721 -2.912 -2.243 1.00 0.00 H new ATOM 0 HB3 MET A 74 -2.139 -3.444 -3.125 1.00 0.00 H new ATOM 0 HG2 MET A 74 -0.527 -1.825 -4.368 1.00 0.00 H new ATOM 0 HG3 MET A 74 -2.235 -1.442 -4.434 1.00 0.00 H new ATOM 0 HE1 MET A 74 0.236 1.799 -4.054 1.00 0.00 H new ATOM 0 HE2 MET A 74 0.802 0.173 -4.507 1.00 0.00 H new ATOM 0 HE3 MET A 74 -0.684 0.832 -5.232 1.00 0.00 H new ATOM 269 N GLN A 75 -4.469 -1.534 -3.031 1.00 0.00 N ATOM 270 CA GLN A 75 -5.479 -0.656 -3.687 1.00 0.00 C ATOM 271 C GLN A 75 -6.310 0.048 -2.613 1.00 0.00 C ATOM 272 O GLN A 75 -6.534 1.240 -2.670 1.00 0.00 O ATOM 273 CB GLN A 75 -6.397 -1.506 -4.568 1.00 0.00 C ATOM 274 CG GLN A 75 -7.396 -0.598 -5.289 1.00 0.00 C ATOM 275 CD GLN A 75 -7.989 -1.341 -6.488 1.00 0.00 C ATOM 276 OE1 GLN A 75 -9.137 -1.736 -6.464 1.00 0.00 O ATOM 277 NE2 GLN A 75 -7.249 -1.548 -7.542 1.00 0.00 N ATOM 0 H GLN A 75 -4.553 -2.528 -3.244 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.973 0.088 -4.303 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -5.807 -2.064 -5.295 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -6.928 -2.238 -3.959 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -8.190 -0.298 -4.605 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -6.900 0.314 -5.622 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -6.285 -1.216 -7.561 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -7.635 -2.042 -8.347 1.00 0.00 H new ATOM 286 N ALA A 76 -6.765 -0.681 -1.632 1.00 0.00 N ATOM 287 CA ALA A 76 -7.580 -0.056 -0.552 1.00 0.00 C ATOM 288 C ALA A 76 -6.795 1.099 0.070 1.00 0.00 C ATOM 289 O ALA A 76 -7.359 2.036 0.598 1.00 0.00 O ATOM 290 CB ALA A 76 -7.883 -1.099 0.524 1.00 0.00 C ATOM 0 H ALA A 76 -6.608 -1.684 -1.531 1.00 0.00 H new ATOM 0 HA ALA A 76 -8.514 0.319 -0.970 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -8.479 -0.643 1.315 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -8.438 -1.927 0.082 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -6.948 -1.472 0.943 1.00 0.00 H new ATOM 296 N HIS A 77 -5.494 1.040 0.007 1.00 0.00 N ATOM 297 CA HIS A 77 -4.667 2.133 0.588 1.00 0.00 C ATOM 298 C HIS A 77 -4.653 3.310 -0.385 1.00 0.00 C ATOM 299 O HIS A 77 -4.516 4.454 0.003 1.00 0.00 O ATOM 300 CB HIS A 77 -3.239 1.627 0.814 1.00 0.00 C ATOM 301 CG HIS A 77 -2.251 2.702 0.448 1.00 0.00 C ATOM 302 ND1 HIS A 77 -1.993 3.052 -0.868 1.00 0.00 N ATOM 303 CD2 HIS A 77 -1.451 3.512 1.216 1.00 0.00 C ATOM 304 CE1 HIS A 77 -1.072 4.033 -0.853 1.00 0.00 C ATOM 305 NE2 HIS A 77 -0.707 4.351 0.392 1.00 0.00 N ATOM 0 H HIS A 77 -4.967 0.280 -0.423 1.00 0.00 H new ATOM 0 HA HIS A 77 -5.086 2.452 1.543 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -3.107 1.339 1.857 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -3.060 0.736 0.212 1.00 0.00 H new ATOM 0 HD1 HIS A 77 -2.423 2.641 -1.697 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -1.406 3.500 2.295 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -0.676 4.506 -1.740 1.00 0.00 H new ATOM 313 N MET A 78 -4.796 3.032 -1.649 1.00 0.00 N ATOM 314 CA MET A 78 -4.793 4.119 -2.663 1.00 0.00 C ATOM 315 C MET A 78 -6.109 4.896 -2.583 1.00 0.00 C ATOM 316 O MET A 78 -6.162 6.077 -2.864 1.00 0.00 O ATOM 317 CB MET A 78 -4.648 3.501 -4.053 1.00 0.00 C ATOM 318 CG MET A 78 -3.168 3.267 -4.356 1.00 0.00 C ATOM 319 SD MET A 78 -2.535 4.630 -5.365 1.00 0.00 S ATOM 320 CE MET A 78 -3.268 4.107 -6.936 1.00 0.00 C ATOM 0 H MET A 78 -4.916 2.092 -2.025 1.00 0.00 H new ATOM 0 HA MET A 78 -3.962 4.799 -2.473 1.00 0.00 H new ATOM 0 HB2 MET A 78 -5.193 2.559 -4.102 1.00 0.00 H new ATOM 0 HB3 MET A 78 -5.084 4.161 -4.803 1.00 0.00 H new ATOM 0 HG2 MET A 78 -2.603 3.195 -3.427 1.00 0.00 H new ATOM 0 HG3 MET A 78 -3.039 2.321 -4.882 1.00 0.00 H new ATOM 0 HE1 MET A 78 -2.476 3.902 -7.656 1.00 0.00 H new ATOM 0 HE2 MET A 78 -3.859 3.205 -6.779 1.00 0.00 H new ATOM 0 HE3 MET A 78 -3.911 4.900 -7.319 1.00 0.00 H new ATOM 330 N ARG A 79 -7.173 4.243 -2.202 1.00 0.00 N ATOM 331 CA ARG A 79 -8.483 4.945 -2.105 1.00 0.00 C ATOM 332 C ARG A 79 -8.427 5.967 -0.967 1.00 0.00 C ATOM 333 O ARG A 79 -9.235 6.873 -0.893 1.00 0.00 O ATOM 334 CB ARG A 79 -9.589 3.927 -1.821 1.00 0.00 C ATOM 335 CG ARG A 79 -10.725 4.113 -2.828 1.00 0.00 C ATOM 336 CD ARG A 79 -11.408 5.461 -2.584 1.00 0.00 C ATOM 337 NE ARG A 79 -12.884 5.266 -2.529 1.00 0.00 N ATOM 338 CZ ARG A 79 -13.470 5.027 -1.387 1.00 0.00 C ATOM 339 NH1 ARG A 79 -12.762 4.959 -0.293 1.00 0.00 N ATOM 340 NH2 ARG A 79 -14.762 4.857 -1.340 1.00 0.00 N ATOM 0 H ARG A 79 -7.191 3.254 -1.954 1.00 0.00 H new ATOM 0 HA ARG A 79 -8.693 5.455 -3.045 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -9.192 2.914 -1.888 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -9.964 4.056 -0.806 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -10.335 4.070 -3.845 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -11.448 3.304 -2.730 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -11.053 5.897 -1.650 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -11.152 6.160 -3.380 1.00 0.00 H new ATOM 0 HE ARG A 79 -13.437 5.319 -3.384 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -11.751 5.093 -0.330 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -13.219 4.772 0.600 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -15.315 4.911 -2.195 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -15.220 4.670 -0.448 1.00 0.00 H new ATOM 354 N GLY A 80 -7.480 5.829 -0.082 1.00 0.00 N ATOM 355 CA GLY A 80 -7.370 6.792 1.049 1.00 0.00 C ATOM 356 C GLY A 80 -6.268 7.809 0.749 1.00 0.00 C ATOM 357 O GLY A 80 -6.030 8.722 1.513 1.00 0.00 O ATOM 0 H GLY A 80 -6.777 5.090 -0.093 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -8.321 7.304 1.198 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -7.146 6.259 1.973 1.00 0.00 H new ATOM 361 N HIS A 81 -5.594 7.657 -0.359 1.00 0.00 N ATOM 362 CA HIS A 81 -4.507 8.616 -0.706 1.00 0.00 C ATOM 363 C HIS A 81 -5.049 9.677 -1.665 1.00 0.00 C ATOM 364 O HIS A 81 -4.471 10.734 -1.828 1.00 0.00 O ATOM 365 CB HIS A 81 -3.356 7.862 -1.376 1.00 0.00 C ATOM 366 CG HIS A 81 -2.366 7.427 -0.332 1.00 0.00 C ATOM 367 ND1 HIS A 81 -2.644 7.496 1.025 1.00 0.00 N ATOM 368 CD2 HIS A 81 -1.095 6.915 -0.429 1.00 0.00 C ATOM 369 CE1 HIS A 81 -1.563 7.036 1.683 1.00 0.00 C ATOM 370 NE2 HIS A 81 -0.591 6.669 0.844 1.00 0.00 N ATOM 0 H HIS A 81 -5.749 6.911 -1.038 1.00 0.00 H new ATOM 0 HA HIS A 81 -4.145 9.099 0.202 1.00 0.00 H new ATOM 0 HB2 HIS A 81 -3.739 6.994 -1.913 1.00 0.00 H new ATOM 0 HB3 HIS A 81 -2.868 8.501 -2.111 1.00 0.00 H new ATOM 0 HD1 HIS A 81 -3.509 7.833 1.447 1.00 0.00 H new ATOM 0 HD2 HIS A 81 -0.567 6.731 -1.353 1.00 0.00 H new ATOM 0 HE1 HIS A 81 -1.491 6.972 2.759 1.00 0.00 H new ATOM 378 N SER A 82 -6.154 9.405 -2.303 1.00 0.00 N ATOM 379 CA SER A 82 -6.731 10.399 -3.251 1.00 0.00 C ATOM 380 C SER A 82 -8.127 9.943 -3.684 1.00 0.00 C ATOM 381 O SER A 82 -8.646 9.028 -3.066 1.00 0.00 O ATOM 382 CB SER A 82 -5.829 10.516 -4.479 1.00 0.00 C ATOM 383 OG SER A 82 -4.478 10.305 -4.092 1.00 0.00 O ATOM 384 OXT SER A 82 -8.650 10.515 -4.625 1.00 0.00 O ATOM 0 H SER A 82 -6.682 8.537 -2.209 1.00 0.00 H new ATOM 0 HA SER A 82 -6.803 11.369 -2.759 1.00 0.00 H new ATOM 0 HB2 SER A 82 -6.122 9.783 -5.231 1.00 0.00 H new ATOM 0 HB3 SER A 82 -5.940 11.501 -4.933 1.00 0.00 H new ATOM 0 HG SER A 82 -4.242 10.930 -3.375 1.00 0.00 H new TER 390 SER A 82 HETATM 391 ZN ZN A 85 0.768 5.672 -0.132 1.00 0.00 ZN