USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 170 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 Set 1.1: A 61 CYS SG : rot -122:sc= -0.187 USER MOD Set 1.2: A 64 CYS SG : rot 160:sc= 1.13 USER MOD Set 1.3: A 74 MET CE :methyl -93:sc= -0.0109 (180deg=-0.706) USER MOD Set 1.4: A 77 HIS : no HD1:sc= -1.05 K(o=-0.12,f=0.45) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 73 SER OG : rot 180:sc= -0.358 USER MOD Single : A 75 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 78 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ALA A 57 9.067 -5.639 -0.507 1.00 0.00 N ATOM 14 CA ALA A 57 7.829 -6.465 -0.453 1.00 0.00 C ATOM 15 C ALA A 57 7.027 -6.263 -1.741 1.00 0.00 C ATOM 16 O ALA A 57 7.238 -5.316 -2.471 1.00 0.00 O ATOM 17 CB ALA A 57 6.982 -6.037 0.748 1.00 0.00 C ATOM 0 HA ALA A 57 8.097 -7.517 -0.352 1.00 0.00 H new ATOM 0 HB1 ALA A 57 6.076 -6.641 0.788 1.00 0.00 H new ATOM 0 HB2 ALA A 57 7.553 -6.179 1.665 1.00 0.00 H new ATOM 0 HB3 ALA A 57 6.713 -4.986 0.647 1.00 0.00 H new ATOM 23 N PRO A 58 6.111 -7.153 -2.013 1.00 0.00 N ATOM 24 CA PRO A 58 5.255 -7.086 -3.230 1.00 0.00 C ATOM 25 C PRO A 58 4.751 -5.665 -3.508 1.00 0.00 C ATOM 26 O PRO A 58 4.914 -5.142 -4.592 1.00 0.00 O ATOM 27 CB PRO A 58 4.092 -8.017 -2.893 1.00 0.00 C ATOM 28 CG PRO A 58 4.665 -9.027 -1.953 1.00 0.00 C ATOM 29 CD PRO A 58 5.790 -8.327 -1.185 1.00 0.00 C ATOM 0 HA PRO A 58 5.797 -7.373 -4.131 1.00 0.00 H new ATOM 0 HB2 PRO A 58 3.270 -7.470 -2.431 1.00 0.00 H new ATOM 0 HB3 PRO A 58 3.695 -8.493 -3.790 1.00 0.00 H new ATOM 0 HG2 PRO A 58 3.901 -9.396 -1.269 1.00 0.00 H new ATOM 0 HG3 PRO A 58 5.048 -9.890 -2.498 1.00 0.00 H new ATOM 0 HD2 PRO A 58 5.469 -8.034 -0.185 1.00 0.00 H new ATOM 0 HD3 PRO A 58 6.656 -8.978 -1.064 1.00 0.00 H new ATOM 37 N TYR A 59 4.145 -5.037 -2.538 1.00 0.00 N ATOM 38 CA TYR A 59 3.639 -3.652 -2.753 1.00 0.00 C ATOM 39 C TYR A 59 4.204 -2.731 -1.670 1.00 0.00 C ATOM 40 O TYR A 59 3.547 -2.426 -0.695 1.00 0.00 O ATOM 41 CB TYR A 59 2.110 -3.648 -2.684 1.00 0.00 C ATOM 42 CG TYR A 59 1.550 -4.304 -3.923 1.00 0.00 C ATOM 43 CD1 TYR A 59 1.740 -3.710 -5.176 1.00 0.00 C ATOM 44 CD2 TYR A 59 0.843 -5.507 -3.819 1.00 0.00 C ATOM 45 CE1 TYR A 59 1.223 -4.319 -6.325 1.00 0.00 C ATOM 46 CE2 TYR A 59 0.326 -6.117 -4.969 1.00 0.00 C ATOM 47 CZ TYR A 59 0.515 -5.522 -6.222 1.00 0.00 C ATOM 48 OH TYR A 59 0.005 -6.123 -7.354 1.00 0.00 O ATOM 0 H TYR A 59 3.979 -5.422 -1.608 1.00 0.00 H new ATOM 0 HA TYR A 59 3.956 -3.297 -3.734 1.00 0.00 H new ATOM 0 HB2 TYR A 59 1.774 -4.180 -1.794 1.00 0.00 H new ATOM 0 HB3 TYR A 59 1.741 -2.625 -2.602 1.00 0.00 H new ATOM 0 HD1 TYR A 59 2.286 -2.781 -5.256 1.00 0.00 H new ATOM 0 HD2 TYR A 59 0.696 -5.965 -2.852 1.00 0.00 H new ATOM 0 HE1 TYR A 59 1.370 -3.861 -7.292 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -0.218 -7.046 -4.889 1.00 0.00 H new ATOM 0 HH TYR A 59 -0.457 -6.951 -7.105 1.00 0.00 H new ATOM 58 N ARG A 60 5.420 -2.286 -1.836 1.00 0.00 N ATOM 59 CA ARG A 60 6.029 -1.383 -0.818 1.00 0.00 C ATOM 60 C ARG A 60 5.699 0.069 -1.165 1.00 0.00 C ATOM 61 O ARG A 60 6.399 0.711 -1.921 1.00 0.00 O ATOM 62 CB ARG A 60 7.549 -1.574 -0.813 1.00 0.00 C ATOM 63 CG ARG A 60 8.178 -0.656 0.237 1.00 0.00 C ATOM 64 CD ARG A 60 9.042 0.399 -0.456 1.00 0.00 C ATOM 65 NE ARG A 60 10.278 -0.242 -0.989 1.00 0.00 N ATOM 66 CZ ARG A 60 10.782 0.150 -2.128 1.00 0.00 C ATOM 67 NH1 ARG A 60 10.206 1.109 -2.802 1.00 0.00 N ATOM 68 NH2 ARG A 60 11.862 -0.416 -2.592 1.00 0.00 N ATOM 0 H ARG A 60 6.018 -2.509 -2.632 1.00 0.00 H new ATOM 0 HA ARG A 60 5.629 -1.621 0.168 1.00 0.00 H new ATOM 0 HB2 ARG A 60 7.794 -2.614 -0.596 1.00 0.00 H new ATOM 0 HB3 ARG A 60 7.957 -1.349 -1.798 1.00 0.00 H new ATOM 0 HG2 ARG A 60 7.399 -0.173 0.826 1.00 0.00 H new ATOM 0 HG3 ARG A 60 8.785 -1.240 0.929 1.00 0.00 H new ATOM 0 HD2 ARG A 60 8.483 0.866 -1.267 1.00 0.00 H new ATOM 0 HD3 ARG A 60 9.304 1.189 0.248 1.00 0.00 H new ATOM 0 HE ARG A 60 10.731 -0.989 -0.462 1.00 0.00 H new ATOM 0 HH11 ARG A 60 9.362 1.552 -2.439 1.00 0.00 H new ATOM 0 HH12 ARG A 60 10.600 1.415 -3.692 1.00 0.00 H new ATOM 0 HH21 ARG A 60 12.312 -1.164 -2.065 1.00 0.00 H new ATOM 0 HH22 ARG A 60 12.256 -0.110 -3.482 1.00 0.00 H new ATOM 82 N CYS A 61 4.635 0.592 -0.617 1.00 0.00 N ATOM 83 CA CYS A 61 4.259 2.003 -0.917 1.00 0.00 C ATOM 84 C CYS A 61 5.158 2.953 -0.120 1.00 0.00 C ATOM 85 O CYS A 61 5.105 2.996 1.093 1.00 0.00 O ATOM 86 CB CYS A 61 2.799 2.233 -0.518 1.00 0.00 C ATOM 87 SG CYS A 61 2.489 4.010 -0.362 1.00 0.00 S ATOM 0 H CYS A 61 4.011 0.103 0.025 1.00 0.00 H new ATOM 0 HA CYS A 61 4.383 2.194 -1.983 1.00 0.00 H new ATOM 0 HB2 CYS A 61 2.134 1.801 -1.266 1.00 0.00 H new ATOM 0 HB3 CYS A 61 2.585 1.731 0.426 1.00 0.00 H new ATOM 0 HG CYS A 61 2.063 4.272 0.838 1.00 0.00 H new ATOM 92 N PRO A 62 5.980 3.711 -0.799 1.00 0.00 N ATOM 93 CA PRO A 62 6.908 4.678 -0.149 1.00 0.00 C ATOM 94 C PRO A 62 6.208 5.986 0.232 1.00 0.00 C ATOM 95 O PRO A 62 6.534 6.611 1.221 1.00 0.00 O ATOM 96 CB PRO A 62 7.963 4.931 -1.224 1.00 0.00 C ATOM 97 CG PRO A 62 7.261 4.719 -2.525 1.00 0.00 C ATOM 98 CD PRO A 62 6.119 3.730 -2.265 1.00 0.00 C ATOM 0 HA PRO A 62 7.316 4.290 0.785 1.00 0.00 H new ATOM 0 HB2 PRO A 62 8.362 5.943 -1.153 1.00 0.00 H new ATOM 0 HB3 PRO A 62 8.806 4.248 -1.116 1.00 0.00 H new ATOM 0 HG2 PRO A 62 6.874 5.662 -2.912 1.00 0.00 H new ATOM 0 HG3 PRO A 62 7.948 4.326 -3.274 1.00 0.00 H new ATOM 0 HD2 PRO A 62 5.196 4.052 -2.748 1.00 0.00 H new ATOM 0 HD3 PRO A 62 6.354 2.740 -2.655 1.00 0.00 H new ATOM 106 N LEU A 63 5.249 6.403 -0.549 1.00 0.00 N ATOM 107 CA LEU A 63 4.530 7.669 -0.237 1.00 0.00 C ATOM 108 C LEU A 63 4.349 7.800 1.277 1.00 0.00 C ATOM 109 O LEU A 63 4.472 8.871 1.836 1.00 0.00 O ATOM 110 CB LEU A 63 3.158 7.656 -0.915 1.00 0.00 C ATOM 111 CG LEU A 63 3.312 8.043 -2.386 1.00 0.00 C ATOM 112 CD1 LEU A 63 2.080 7.585 -3.168 1.00 0.00 C ATOM 113 CD2 LEU A 63 3.452 9.562 -2.500 1.00 0.00 C ATOM 0 H LEU A 63 4.933 5.921 -1.390 1.00 0.00 H new ATOM 0 HA LEU A 63 5.111 8.514 -0.605 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.710 6.666 -0.834 1.00 0.00 H new ATOM 0 HB3 LEU A 63 2.486 8.352 -0.413 1.00 0.00 H new ATOM 0 HG LEU A 63 4.200 7.563 -2.796 1.00 0.00 H new ATOM 0 HD11 LEU A 63 2.191 7.862 -4.216 1.00 0.00 H new ATOM 0 HD12 LEU A 63 1.979 6.503 -3.087 1.00 0.00 H new ATOM 0 HD13 LEU A 63 1.190 8.064 -2.759 1.00 0.00 H new ATOM 0 HD21 LEU A 63 3.562 9.840 -3.548 1.00 0.00 H new ATOM 0 HD22 LEU A 63 2.563 10.041 -2.089 1.00 0.00 H new ATOM 0 HD23 LEU A 63 4.331 9.889 -1.944 1.00 0.00 H new ATOM 125 N CYS A 64 4.054 6.719 1.947 1.00 0.00 N ATOM 126 CA CYS A 64 3.863 6.788 3.423 1.00 0.00 C ATOM 127 C CYS A 64 4.731 5.728 4.105 1.00 0.00 C ATOM 128 O CYS A 64 4.904 5.735 5.307 1.00 0.00 O ATOM 129 CB CYS A 64 2.392 6.536 3.760 1.00 0.00 C ATOM 130 SG CYS A 64 1.608 5.632 2.402 1.00 0.00 S ATOM 0 H CYS A 64 3.937 5.793 1.536 1.00 0.00 H new ATOM 0 HA CYS A 64 4.154 7.777 3.778 1.00 0.00 H new ATOM 0 HB2 CYS A 64 2.312 5.965 4.685 1.00 0.00 H new ATOM 0 HB3 CYS A 64 1.878 7.483 3.925 1.00 0.00 H new ATOM 0 HG CYS A 64 0.527 5.053 2.833 1.00 0.00 H new ATOM 135 N ARG A 65 5.276 4.815 3.347 1.00 0.00 N ATOM 136 CA ARG A 65 6.132 3.757 3.955 1.00 0.00 C ATOM 137 C ARG A 65 5.249 2.608 4.446 1.00 0.00 C ATOM 138 O ARG A 65 4.685 2.661 5.521 1.00 0.00 O ATOM 139 CB ARG A 65 6.908 4.343 5.136 1.00 0.00 C ATOM 140 CG ARG A 65 8.259 3.636 5.262 1.00 0.00 C ATOM 141 CD ARG A 65 9.284 4.331 4.364 1.00 0.00 C ATOM 142 NE ARG A 65 10.077 5.299 5.172 1.00 0.00 N ATOM 143 CZ ARG A 65 11.189 4.920 5.740 1.00 0.00 C ATOM 144 NH1 ARG A 65 11.609 3.692 5.601 1.00 0.00 N ATOM 145 NH2 ARG A 65 11.882 5.769 6.450 1.00 0.00 N ATOM 0 H ARG A 65 5.166 4.756 2.335 1.00 0.00 H new ATOM 0 HA ARG A 65 6.834 3.385 3.209 1.00 0.00 H new ATOM 0 HB2 ARG A 65 7.058 5.413 4.991 1.00 0.00 H new ATOM 0 HB3 ARG A 65 6.336 4.223 6.056 1.00 0.00 H new ATOM 0 HG2 ARG A 65 8.596 3.655 6.298 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.161 2.588 4.977 1.00 0.00 H new ATOM 0 HD2 ARG A 65 9.945 3.593 3.910 1.00 0.00 H new ATOM 0 HD3 ARG A 65 8.778 4.849 3.550 1.00 0.00 H new ATOM 0 HE ARG A 65 9.750 6.259 5.281 1.00 0.00 H new ATOM 0 HH11 ARG A 65 11.068 3.027 5.048 1.00 0.00 H new ATOM 0 HH12 ARG A 65 12.478 3.397 6.045 1.00 0.00 H new ATOM 0 HH21 ARG A 65 11.554 6.728 6.561 1.00 0.00 H new ATOM 0 HH22 ARG A 65 12.751 5.473 6.894 1.00 0.00 H new ATOM 159 N ALA A 66 5.122 1.571 3.666 1.00 0.00 N ATOM 160 CA ALA A 66 4.275 0.420 4.089 1.00 0.00 C ATOM 161 C ALA A 66 4.521 -0.765 3.153 1.00 0.00 C ATOM 162 O ALA A 66 4.940 -0.600 2.024 1.00 0.00 O ATOM 163 CB ALA A 66 2.801 0.824 4.026 1.00 0.00 C ATOM 0 H ALA A 66 5.568 1.470 2.754 1.00 0.00 H new ATOM 0 HA ALA A 66 4.530 0.135 5.110 1.00 0.00 H new ATOM 0 HB1 ALA A 66 2.180 -0.017 4.335 1.00 0.00 H new ATOM 0 HB2 ALA A 66 2.626 1.669 4.693 1.00 0.00 H new ATOM 0 HB3 ALA A 66 2.545 1.108 3.005 1.00 0.00 H new ATOM 169 N GLY A 67 4.264 -1.960 3.612 1.00 0.00 N ATOM 170 CA GLY A 67 4.487 -3.153 2.746 1.00 0.00 C ATOM 171 C GLY A 67 3.272 -4.078 2.826 1.00 0.00 C ATOM 172 O GLY A 67 3.139 -4.866 3.741 1.00 0.00 O ATOM 0 H GLY A 67 3.910 -2.161 4.547 1.00 0.00 H new ATOM 0 HA2 GLY A 67 4.652 -2.841 1.715 1.00 0.00 H new ATOM 0 HA3 GLY A 67 5.383 -3.685 3.065 1.00 0.00 H new ATOM 176 N CYS A 68 2.385 -3.991 1.873 1.00 0.00 N ATOM 177 CA CYS A 68 1.181 -4.868 1.891 1.00 0.00 C ATOM 178 C CYS A 68 1.357 -5.990 0.863 1.00 0.00 C ATOM 179 O CYS A 68 1.502 -5.739 -0.317 1.00 0.00 O ATOM 180 CB CYS A 68 -0.057 -4.041 1.536 1.00 0.00 C ATOM 181 SG CYS A 68 -0.736 -3.294 3.039 1.00 0.00 S ATOM 0 H CYS A 68 2.442 -3.350 1.082 1.00 0.00 H new ATOM 0 HA CYS A 68 1.057 -5.299 2.885 1.00 0.00 H new ATOM 0 HB2 CYS A 68 0.205 -3.264 0.818 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -0.807 -4.674 1.061 1.00 0.00 H new ATOM 0 HG CYS A 68 -1.786 -2.590 2.737 1.00 0.00 H new ATOM 187 N PRO A 69 1.347 -7.220 1.306 1.00 0.00 N ATOM 188 CA PRO A 69 1.514 -8.396 0.407 1.00 0.00 C ATOM 189 C PRO A 69 0.249 -8.698 -0.398 1.00 0.00 C ATOM 190 O PRO A 69 0.282 -9.413 -1.380 1.00 0.00 O ATOM 191 CB PRO A 69 1.826 -9.544 1.366 1.00 0.00 C ATOM 192 CG PRO A 69 1.203 -9.156 2.667 1.00 0.00 C ATOM 193 CD PRO A 69 1.178 -7.626 2.711 1.00 0.00 C ATOM 0 HA PRO A 69 2.291 -8.228 -0.338 1.00 0.00 H new ATOM 0 HB2 PRO A 69 1.415 -10.485 0.999 1.00 0.00 H new ATOM 0 HB3 PRO A 69 2.902 -9.686 1.472 1.00 0.00 H new ATOM 0 HG2 PRO A 69 0.194 -9.561 2.748 1.00 0.00 H new ATOM 0 HG3 PRO A 69 1.775 -9.557 3.504 1.00 0.00 H new ATOM 0 HD2 PRO A 69 0.239 -7.255 3.122 1.00 0.00 H new ATOM 0 HD3 PRO A 69 1.978 -7.233 3.338 1.00 0.00 H new ATOM 201 N SER A 70 -0.867 -8.157 0.005 1.00 0.00 N ATOM 202 CA SER A 70 -2.126 -8.416 -0.745 1.00 0.00 C ATOM 203 C SER A 70 -2.456 -7.202 -1.614 1.00 0.00 C ATOM 204 O SER A 70 -2.339 -6.070 -1.187 1.00 0.00 O ATOM 205 CB SER A 70 -3.265 -8.662 0.243 1.00 0.00 C ATOM 206 OG SER A 70 -4.061 -9.744 -0.217 1.00 0.00 O ATOM 0 H SER A 70 -0.961 -7.549 0.818 1.00 0.00 H new ATOM 0 HA SER A 70 -2.000 -9.294 -1.379 1.00 0.00 H new ATOM 0 HB2 SER A 70 -2.863 -8.886 1.231 1.00 0.00 H new ATOM 0 HB3 SER A 70 -3.875 -7.764 0.343 1.00 0.00 H new ATOM 0 HG SER A 70 -4.792 -9.905 0.416 1.00 0.00 H new ATOM 212 N LEU A 71 -2.869 -7.428 -2.830 1.00 0.00 N ATOM 213 CA LEU A 71 -3.209 -6.287 -3.725 1.00 0.00 C ATOM 214 C LEU A 71 -4.503 -5.631 -3.241 1.00 0.00 C ATOM 215 O LEU A 71 -4.628 -4.423 -3.219 1.00 0.00 O ATOM 216 CB LEU A 71 -3.397 -6.798 -5.155 1.00 0.00 C ATOM 217 CG LEU A 71 -3.132 -5.660 -6.143 1.00 0.00 C ATOM 218 CD1 LEU A 71 -3.319 -6.172 -7.573 1.00 0.00 C ATOM 219 CD2 LEU A 71 -4.115 -4.517 -5.880 1.00 0.00 C ATOM 0 H LEU A 71 -2.986 -8.353 -3.243 1.00 0.00 H new ATOM 0 HA LEU A 71 -2.401 -5.555 -3.706 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -2.717 -7.627 -5.348 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -4.410 -7.179 -5.286 1.00 0.00 H new ATOM 0 HG LEU A 71 -2.111 -5.299 -6.016 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -3.130 -5.362 -8.277 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -2.620 -6.987 -7.762 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -4.340 -6.533 -7.700 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -3.927 -3.706 -6.584 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -5.135 -4.878 -6.007 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -3.984 -4.152 -4.862 1.00 0.00 H new ATOM 231 N ALA A 72 -5.469 -6.419 -2.850 1.00 0.00 N ATOM 232 CA ALA A 72 -6.752 -5.838 -2.365 1.00 0.00 C ATOM 233 C ALA A 72 -6.462 -4.828 -1.255 1.00 0.00 C ATOM 234 O ALA A 72 -6.998 -3.739 -1.236 1.00 0.00 O ATOM 235 CB ALA A 72 -7.645 -6.955 -1.822 1.00 0.00 C ATOM 0 H ALA A 72 -5.424 -7.438 -2.846 1.00 0.00 H new ATOM 0 HA ALA A 72 -7.261 -5.337 -3.188 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -8.584 -6.530 -1.467 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -7.849 -7.675 -2.614 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -7.139 -7.457 -0.997 1.00 0.00 H new ATOM 241 N SER A 73 -5.611 -5.181 -0.329 1.00 0.00 N ATOM 242 CA SER A 73 -5.282 -4.240 0.777 1.00 0.00 C ATOM 243 C SER A 73 -4.485 -3.062 0.215 1.00 0.00 C ATOM 244 O SER A 73 -4.611 -1.941 0.665 1.00 0.00 O ATOM 245 CB SER A 73 -4.447 -4.964 1.833 1.00 0.00 C ATOM 246 OG SER A 73 -4.875 -6.316 1.923 1.00 0.00 O ATOM 0 H SER A 73 -5.131 -6.080 -0.292 1.00 0.00 H new ATOM 0 HA SER A 73 -6.202 -3.875 1.233 1.00 0.00 H new ATOM 0 HB2 SER A 73 -3.390 -4.922 1.570 1.00 0.00 H new ATOM 0 HB3 SER A 73 -4.555 -4.471 2.799 1.00 0.00 H new ATOM 0 HG SER A 73 -4.341 -6.784 2.598 1.00 0.00 H new ATOM 252 N MET A 74 -3.664 -3.308 -0.770 1.00 0.00 N ATOM 253 CA MET A 74 -2.860 -2.205 -1.365 1.00 0.00 C ATOM 254 C MET A 74 -3.795 -1.207 -2.050 1.00 0.00 C ATOM 255 O MET A 74 -3.717 -0.016 -1.826 1.00 0.00 O ATOM 256 CB MET A 74 -1.887 -2.783 -2.395 1.00 0.00 C ATOM 257 CG MET A 74 -1.181 -1.643 -3.129 1.00 0.00 C ATOM 258 SD MET A 74 -0.361 -0.567 -1.926 1.00 0.00 S ATOM 259 CE MET A 74 -0.029 0.814 -3.047 1.00 0.00 C ATOM 0 H MET A 74 -3.516 -4.227 -1.188 1.00 0.00 H new ATOM 0 HA MET A 74 -2.299 -1.698 -0.580 1.00 0.00 H new ATOM 0 HB2 MET A 74 -1.154 -3.420 -1.900 1.00 0.00 H new ATOM 0 HB3 MET A 74 -2.425 -3.410 -3.107 1.00 0.00 H new ATOM 0 HG2 MET A 74 -0.450 -2.045 -3.831 1.00 0.00 H new ATOM 0 HG3 MET A 74 -1.902 -1.071 -3.713 1.00 0.00 H new ATOM 0 HE1 MET A 74 0.966 0.702 -3.477 1.00 0.00 H new ATOM 0 HE2 MET A 74 -0.771 0.821 -3.846 1.00 0.00 H new ATOM 0 HE3 MET A 74 -0.082 1.752 -2.494 1.00 0.00 H new ATOM 269 N GLN A 75 -4.681 -1.683 -2.882 1.00 0.00 N ATOM 270 CA GLN A 75 -5.622 -0.760 -3.577 1.00 0.00 C ATOM 271 C GLN A 75 -6.481 -0.037 -2.539 1.00 0.00 C ATOM 272 O GLN A 75 -6.677 1.161 -2.606 1.00 0.00 O ATOM 273 CB GLN A 75 -6.523 -1.561 -4.520 1.00 0.00 C ATOM 274 CG GLN A 75 -6.371 -1.030 -5.946 1.00 0.00 C ATOM 275 CD GLN A 75 -7.551 -1.506 -6.796 1.00 0.00 C ATOM 276 OE1 GLN A 75 -8.122 -2.546 -6.536 1.00 0.00 O ATOM 277 NE2 GLN A 75 -7.944 -0.782 -7.810 1.00 0.00 N ATOM 0 H GLN A 75 -4.794 -2.671 -3.110 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.056 -0.029 -4.154 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -6.257 -2.617 -4.484 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -7.562 -1.483 -4.201 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -6.331 0.059 -5.938 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -5.433 -1.380 -6.378 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -7.465 0.092 -8.029 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -8.730 -1.090 -8.383 1.00 0.00 H new ATOM 286 N ALA A 76 -6.993 -0.754 -1.577 1.00 0.00 N ATOM 287 CA ALA A 76 -7.837 -0.106 -0.533 1.00 0.00 C ATOM 288 C ALA A 76 -7.058 1.050 0.098 1.00 0.00 C ATOM 289 O ALA A 76 -7.627 2.025 0.545 1.00 0.00 O ATOM 290 CB ALA A 76 -8.190 -1.132 0.546 1.00 0.00 C ATOM 0 H ALA A 76 -6.864 -1.760 -1.468 1.00 0.00 H new ATOM 0 HA ALA A 76 -8.753 0.273 -0.986 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -8.807 -0.659 1.310 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -8.740 -1.959 0.096 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -7.275 -1.510 1.002 1.00 0.00 H new ATOM 296 N HIS A 77 -5.758 0.949 0.128 1.00 0.00 N ATOM 297 CA HIS A 77 -4.937 2.041 0.719 1.00 0.00 C ATOM 298 C HIS A 77 -4.816 3.171 -0.301 1.00 0.00 C ATOM 299 O HIS A 77 -4.669 4.327 0.044 1.00 0.00 O ATOM 300 CB HIS A 77 -3.545 1.503 1.065 1.00 0.00 C ATOM 301 CG HIS A 77 -2.521 2.592 0.882 1.00 0.00 C ATOM 302 ND1 HIS A 77 -1.594 2.570 -0.148 1.00 0.00 N ATOM 303 CD2 HIS A 77 -2.265 3.738 1.593 1.00 0.00 C ATOM 304 CE1 HIS A 77 -0.830 3.671 -0.030 1.00 0.00 C ATOM 305 NE2 HIS A 77 -1.196 4.418 1.015 1.00 0.00 N ATOM 0 H HIS A 77 -5.228 0.155 -0.232 1.00 0.00 H new ATOM 0 HA HIS A 77 -5.409 2.414 1.628 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -3.529 1.144 2.094 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -3.304 0.653 0.427 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -2.810 4.063 2.467 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -0.019 3.920 -0.699 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -0.782 5.298 1.323 1.00 0.00 H new ATOM 313 N MET A 78 -4.877 2.837 -1.559 1.00 0.00 N ATOM 314 CA MET A 78 -4.768 3.874 -2.618 1.00 0.00 C ATOM 315 C MET A 78 -6.014 4.763 -2.589 1.00 0.00 C ATOM 316 O MET A 78 -5.969 5.922 -2.950 1.00 0.00 O ATOM 317 CB MET A 78 -4.655 3.188 -3.979 1.00 0.00 C ATOM 318 CG MET A 78 -3.193 2.827 -4.245 1.00 0.00 C ATOM 319 SD MET A 78 -2.365 4.218 -5.054 1.00 0.00 S ATOM 320 CE MET A 78 -1.795 3.322 -6.518 1.00 0.00 C ATOM 0 H MET A 78 -4.999 1.883 -1.900 1.00 0.00 H new ATOM 0 HA MET A 78 -3.885 4.489 -2.445 1.00 0.00 H new ATOM 0 HB2 MET A 78 -5.272 2.290 -3.998 1.00 0.00 H new ATOM 0 HB3 MET A 78 -5.027 3.847 -4.763 1.00 0.00 H new ATOM 0 HG2 MET A 78 -2.691 2.586 -3.308 1.00 0.00 H new ATOM 0 HG3 MET A 78 -3.135 1.939 -4.875 1.00 0.00 H new ATOM 0 HE1 MET A 78 -1.247 4.002 -7.170 1.00 0.00 H new ATOM 0 HE2 MET A 78 -1.140 2.506 -6.213 1.00 0.00 H new ATOM 0 HE3 MET A 78 -2.653 2.917 -7.054 1.00 0.00 H new ATOM 330 N ARG A 79 -7.125 4.230 -2.160 1.00 0.00 N ATOM 331 CA ARG A 79 -8.369 5.045 -2.104 1.00 0.00 C ATOM 332 C ARG A 79 -8.171 6.186 -1.107 1.00 0.00 C ATOM 333 O ARG A 79 -8.739 7.251 -1.245 1.00 0.00 O ATOM 334 CB ARG A 79 -9.536 4.165 -1.650 1.00 0.00 C ATOM 335 CG ARG A 79 -10.702 4.316 -2.628 1.00 0.00 C ATOM 336 CD ARG A 79 -11.334 5.700 -2.460 1.00 0.00 C ATOM 337 NE ARG A 79 -12.728 5.676 -2.988 1.00 0.00 N ATOM 338 CZ ARG A 79 -13.301 6.785 -3.365 1.00 0.00 C ATOM 339 NH1 ARG A 79 -12.655 7.916 -3.278 1.00 0.00 N ATOM 340 NH2 ARG A 79 -14.520 6.765 -3.830 1.00 0.00 N ATOM 0 H ARG A 79 -7.224 3.265 -1.846 1.00 0.00 H new ATOM 0 HA ARG A 79 -8.589 5.452 -3.091 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -9.221 3.123 -1.601 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -9.851 4.450 -0.646 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -10.351 4.187 -3.652 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -11.446 3.540 -2.446 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -11.337 5.985 -1.408 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -10.745 6.448 -2.991 1.00 0.00 H new ATOM 0 HE ARG A 79 -13.233 4.792 -3.054 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -11.702 7.932 -2.915 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -13.103 8.783 -3.573 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -15.025 5.882 -3.899 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -14.968 7.633 -4.125 1.00 0.00 H new