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 -110:sc= 1.05 USER MOD Set 1.2: A 64 CYS SG : rot 37:sc= 0.937 USER MOD Set 1.3: A 77 HIS : no HD1:sc= -0.568 X(o=1.4,f=1.8) USER MOD Set 2.1: A 68 CYS SG : rot -102:sc= 0.829 USER MOD Set 2.2: A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= -0.0528 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 74 MET CE :methyl 177:sc= 0 (180deg=-0.024) USER MOD Single : A 75 GLN : amide:sc= -4.51! C(o=-4.5!,f=-7!) USER MOD Single : A 78 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ALA A 57 9.765 -5.580 -0.752 1.00 0.00 N ATOM 14 CA ALA A 57 8.510 -6.340 -0.492 1.00 0.00 C ATOM 15 C ALA A 57 7.607 -6.271 -1.725 1.00 0.00 C ATOM 16 O ALA A 57 7.713 -5.369 -2.532 1.00 0.00 O ATOM 17 CB ALA A 57 7.784 -5.729 0.708 1.00 0.00 C ATOM 0 HA ALA A 57 8.753 -7.381 -0.278 1.00 0.00 H new ATOM 0 HB1 ALA A 57 6.866 -6.284 0.899 1.00 0.00 H new ATOM 0 HB2 ALA A 57 8.427 -5.779 1.586 1.00 0.00 H new ATOM 0 HB3 ALA A 57 7.541 -4.688 0.495 1.00 0.00 H new ATOM 23 N PRO A 58 6.721 -7.220 -1.864 1.00 0.00 N ATOM 24 CA PRO A 58 5.775 -7.278 -3.013 1.00 0.00 C ATOM 25 C PRO A 58 5.154 -5.912 -3.321 1.00 0.00 C ATOM 26 O PRO A 58 5.379 -5.339 -4.369 1.00 0.00 O ATOM 27 CB PRO A 58 4.701 -8.260 -2.547 1.00 0.00 C ATOM 28 CG PRO A 58 5.374 -9.147 -1.549 1.00 0.00 C ATOM 29 CD PRO A 58 6.525 -8.345 -0.936 1.00 0.00 C ATOM 0 HA PRO A 58 6.273 -7.581 -3.934 1.00 0.00 H new ATOM 0 HB2 PRO A 58 3.857 -7.735 -2.099 1.00 0.00 H new ATOM 0 HB3 PRO A 58 4.309 -8.838 -3.384 1.00 0.00 H new ATOM 0 HG2 PRO A 58 4.671 -9.462 -0.778 1.00 0.00 H new ATOM 0 HG3 PRO A 58 5.748 -10.052 -2.028 1.00 0.00 H new ATOM 0 HD2 PRO A 58 6.276 -7.995 0.066 1.00 0.00 H new ATOM 0 HD3 PRO A 58 7.428 -8.949 -0.848 1.00 0.00 H new ATOM 37 N TYR A 59 4.375 -5.387 -2.415 1.00 0.00 N ATOM 38 CA TYR A 59 3.741 -4.061 -2.654 1.00 0.00 C ATOM 39 C TYR A 59 4.303 -3.041 -1.661 1.00 0.00 C ATOM 40 O TYR A 59 3.682 -2.722 -0.666 1.00 0.00 O ATOM 41 CB TYR A 59 2.227 -4.178 -2.464 1.00 0.00 C ATOM 42 CG TYR A 59 1.531 -3.968 -3.788 1.00 0.00 C ATOM 43 CD1 TYR A 59 1.520 -4.991 -4.745 1.00 0.00 C ATOM 44 CD2 TYR A 59 0.898 -2.750 -4.060 1.00 0.00 C ATOM 45 CE1 TYR A 59 0.875 -4.795 -5.971 1.00 0.00 C ATOM 46 CE2 TYR A 59 0.253 -2.554 -5.287 1.00 0.00 C ATOM 47 CZ TYR A 59 0.241 -3.577 -6.242 1.00 0.00 C ATOM 48 OH TYR A 59 -0.395 -3.384 -7.452 1.00 0.00 O ATOM 0 H TYR A 59 4.151 -5.820 -1.519 1.00 0.00 H new ATOM 0 HA TYR A 59 3.955 -3.734 -3.671 1.00 0.00 H new ATOM 0 HB2 TYR A 59 1.976 -5.159 -2.062 1.00 0.00 H new ATOM 0 HB3 TYR A 59 1.883 -3.439 -1.740 1.00 0.00 H new ATOM 0 HD1 TYR A 59 2.009 -5.931 -4.536 1.00 0.00 H new ATOM 0 HD2 TYR A 59 0.907 -1.961 -3.323 1.00 0.00 H new ATOM 0 HE1 TYR A 59 0.866 -5.584 -6.709 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -0.235 -1.614 -5.497 1.00 0.00 H new ATOM 0 HH TYR A 59 -0.784 -2.485 -7.477 1.00 0.00 H new ATOM 58 N ARG A 60 5.475 -2.528 -1.922 1.00 0.00 N ATOM 59 CA ARG A 60 6.075 -1.530 -0.993 1.00 0.00 C ATOM 60 C ARG A 60 5.652 -0.122 -1.413 1.00 0.00 C ATOM 61 O ARG A 60 6.284 0.505 -2.241 1.00 0.00 O ATOM 62 CB ARG A 60 7.600 -1.641 -1.041 1.00 0.00 C ATOM 63 CG ARG A 60 8.153 -1.732 0.382 1.00 0.00 C ATOM 64 CD ARG A 60 8.013 -0.374 1.072 1.00 0.00 C ATOM 65 NE ARG A 60 8.512 -0.475 2.473 1.00 0.00 N ATOM 66 CZ ARG A 60 9.025 0.570 3.061 1.00 0.00 C ATOM 67 NH1 ARG A 60 9.098 1.706 2.424 1.00 0.00 N ATOM 68 NH2 ARG A 60 9.463 0.479 4.286 1.00 0.00 N ATOM 0 H ARG A 60 6.042 -2.757 -2.738 1.00 0.00 H new ATOM 0 HA ARG A 60 5.728 -1.725 0.022 1.00 0.00 H new ATOM 0 HB2 ARG A 60 7.893 -2.522 -1.613 1.00 0.00 H new ATOM 0 HB3 ARG A 60 8.022 -0.775 -1.551 1.00 0.00 H new ATOM 0 HG2 ARG A 60 7.615 -2.495 0.945 1.00 0.00 H new ATOM 0 HG3 ARG A 60 9.200 -2.033 0.358 1.00 0.00 H new ATOM 0 HD2 ARG A 60 8.578 0.383 0.527 1.00 0.00 H new ATOM 0 HD3 ARG A 60 6.970 -0.058 1.068 1.00 0.00 H new ATOM 0 HE ARG A 60 8.452 -1.362 2.972 1.00 0.00 H new ATOM 0 HH11 ARG A 60 8.754 1.777 1.466 1.00 0.00 H new ATOM 0 HH12 ARG A 60 9.499 2.524 2.884 1.00 0.00 H new ATOM 0 HH21 ARG A 60 9.404 -0.409 4.784 1.00 0.00 H new ATOM 0 HH22 ARG A 60 9.864 1.296 4.746 1.00 0.00 H new ATOM 82 N CYS A 61 4.588 0.381 -0.851 1.00 0.00 N ATOM 83 CA CYS A 61 4.125 1.749 -1.219 1.00 0.00 C ATOM 84 C CYS A 61 4.830 2.784 -0.336 1.00 0.00 C ATOM 85 O CYS A 61 4.614 2.837 0.859 1.00 0.00 O ATOM 86 CB CYS A 61 2.614 1.847 -1.007 1.00 0.00 C ATOM 87 SG CYS A 61 2.062 3.532 -1.368 1.00 0.00 S ATOM 0 H CYS A 61 4.019 -0.096 -0.152 1.00 0.00 H new ATOM 0 HA CYS A 61 4.362 1.943 -2.265 1.00 0.00 H new ATOM 0 HB2 CYS A 61 2.098 1.138 -1.654 1.00 0.00 H new ATOM 0 HB3 CYS A 61 2.362 1.583 0.020 1.00 0.00 H new ATOM 0 HG CYS A 61 1.707 4.118 -0.263 1.00 0.00 H new ATOM 92 N PRO A 62 5.669 3.601 -0.920 1.00 0.00 N ATOM 93 CA PRO A 62 6.417 4.651 -0.175 1.00 0.00 C ATOM 94 C PRO A 62 5.547 5.876 0.126 1.00 0.00 C ATOM 95 O PRO A 62 5.665 6.493 1.167 1.00 0.00 O ATOM 96 CB PRO A 62 7.553 5.024 -1.125 1.00 0.00 C ATOM 97 CG PRO A 62 7.037 4.729 -2.496 1.00 0.00 C ATOM 98 CD PRO A 62 5.996 3.614 -2.355 1.00 0.00 C ATOM 0 HA PRO A 62 6.759 4.296 0.797 1.00 0.00 H new ATOM 0 HB2 PRO A 62 7.820 6.076 -1.024 1.00 0.00 H new ATOM 0 HB3 PRO A 62 8.451 4.445 -0.910 1.00 0.00 H new ATOM 0 HG2 PRO A 62 6.590 5.619 -2.939 1.00 0.00 H new ATOM 0 HG3 PRO A 62 7.848 4.418 -3.154 1.00 0.00 H new ATOM 0 HD2 PRO A 62 5.113 3.815 -2.962 1.00 0.00 H new ATOM 0 HD3 PRO A 62 6.395 2.653 -2.681 1.00 0.00 H new ATOM 106 N LEU A 63 4.675 6.231 -0.777 1.00 0.00 N ATOM 107 CA LEU A 63 3.800 7.413 -0.543 1.00 0.00 C ATOM 108 C LEU A 63 3.425 7.486 0.939 1.00 0.00 C ATOM 109 O LEU A 63 3.301 8.554 1.506 1.00 0.00 O ATOM 110 CB LEU A 63 2.528 7.281 -1.385 1.00 0.00 C ATOM 111 CG LEU A 63 2.201 8.628 -2.031 1.00 0.00 C ATOM 112 CD1 LEU A 63 1.063 8.449 -3.037 1.00 0.00 C ATOM 113 CD2 LEU A 63 1.771 9.621 -0.948 1.00 0.00 C ATOM 0 H LEU A 63 4.531 5.753 -1.667 1.00 0.00 H new ATOM 0 HA LEU A 63 4.332 8.321 -0.828 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.666 6.521 -2.154 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.697 6.955 -0.759 1.00 0.00 H new ATOM 0 HG LEU A 63 3.084 9.008 -2.545 1.00 0.00 H new ATOM 0 HD11 LEU A 63 0.830 9.409 -3.497 1.00 0.00 H new ATOM 0 HD12 LEU A 63 1.367 7.741 -3.808 1.00 0.00 H new ATOM 0 HD13 LEU A 63 0.180 8.069 -2.523 1.00 0.00 H new ATOM 0 HD21 LEU A 63 1.538 10.582 -1.407 1.00 0.00 H new ATOM 0 HD22 LEU A 63 0.888 9.240 -0.435 1.00 0.00 H new ATOM 0 HD23 LEU A 63 2.581 9.749 -0.230 1.00 0.00 H new ATOM 125 N CYS A 64 3.246 6.359 1.571 1.00 0.00 N ATOM 126 CA CYS A 64 2.881 6.364 3.016 1.00 0.00 C ATOM 127 C CYS A 64 3.945 5.605 3.811 1.00 0.00 C ATOM 128 O CYS A 64 4.087 5.786 5.004 1.00 0.00 O ATOM 129 CB CYS A 64 1.523 5.683 3.202 1.00 0.00 C ATOM 130 SG CYS A 64 1.325 4.382 1.958 1.00 0.00 S ATOM 0 H CYS A 64 3.337 5.435 1.149 1.00 0.00 H new ATOM 0 HA CYS A 64 2.823 7.392 3.373 1.00 0.00 H new ATOM 0 HB2 CYS A 64 1.451 5.258 4.203 1.00 0.00 H new ATOM 0 HB3 CYS A 64 0.721 6.415 3.109 1.00 0.00 H new ATOM 0 HG CYS A 64 2.468 3.797 1.756 1.00 0.00 H new ATOM 135 N ARG A 65 4.693 4.756 3.159 1.00 0.00 N ATOM 136 CA ARG A 65 5.747 3.985 3.876 1.00 0.00 C ATOM 137 C ARG A 65 5.132 2.715 4.465 1.00 0.00 C ATOM 138 O ARG A 65 4.779 2.663 5.626 1.00 0.00 O ATOM 139 CB ARG A 65 6.334 4.838 5.002 1.00 0.00 C ATOM 140 CG ARG A 65 7.792 4.438 5.241 1.00 0.00 C ATOM 141 CD ARG A 65 8.689 5.143 4.222 1.00 0.00 C ATOM 142 NE ARG A 65 8.535 6.618 4.362 1.00 0.00 N ATOM 143 CZ ARG A 65 8.708 7.393 3.325 1.00 0.00 C ATOM 144 NH1 ARG A 65 9.020 6.876 2.168 1.00 0.00 N ATOM 145 NH2 ARG A 65 8.569 8.684 3.447 1.00 0.00 N ATOM 0 H ARG A 65 4.619 4.564 2.160 1.00 0.00 H new ATOM 0 HA ARG A 65 6.540 3.718 3.177 1.00 0.00 H new ATOM 0 HB2 ARG A 65 6.274 5.895 4.741 1.00 0.00 H new ATOM 0 HB3 ARG A 65 5.754 4.702 5.915 1.00 0.00 H new ATOM 0 HG2 ARG A 65 8.093 4.707 6.254 1.00 0.00 H new ATOM 0 HG3 ARG A 65 7.903 3.357 5.152 1.00 0.00 H new ATOM 0 HD2 ARG A 65 9.729 4.859 4.379 1.00 0.00 H new ATOM 0 HD3 ARG A 65 8.423 4.833 3.211 1.00 0.00 H new ATOM 0 HE ARG A 65 8.295 7.022 5.267 1.00 0.00 H new ATOM 0 HH11 ARG A 65 9.129 5.866 2.073 1.00 0.00 H new ATOM 0 HH12 ARG A 65 9.155 7.482 1.358 1.00 0.00 H new ATOM 0 HH21 ARG A 65 8.325 9.087 4.352 1.00 0.00 H new ATOM 0 HH22 ARG A 65 8.704 9.290 2.638 1.00 0.00 H new ATOM 159 N ALA A 66 4.997 1.689 3.670 1.00 0.00 N ATOM 160 CA ALA A 66 4.400 0.424 4.181 1.00 0.00 C ATOM 161 C ALA A 66 4.434 -0.637 3.079 1.00 0.00 C ATOM 162 O ALA A 66 4.388 -0.327 1.905 1.00 0.00 O ATOM 163 CB ALA A 66 2.951 0.680 4.598 1.00 0.00 C ATOM 0 H ALA A 66 5.275 1.673 2.689 1.00 0.00 H new ATOM 0 HA ALA A 66 4.970 0.072 5.041 1.00 0.00 H new ATOM 0 HB1 ALA A 66 2.511 -0.244 4.972 1.00 0.00 H new ATOM 0 HB2 ALA A 66 2.926 1.437 5.382 1.00 0.00 H new ATOM 0 HB3 ALA A 66 2.381 1.030 3.737 1.00 0.00 H new ATOM 169 N GLY A 67 4.513 -1.886 3.447 1.00 0.00 N ATOM 170 CA GLY A 67 4.550 -2.964 2.418 1.00 0.00 C ATOM 171 C GLY A 67 3.550 -4.060 2.788 1.00 0.00 C ATOM 172 O GLY A 67 3.488 -4.503 3.918 1.00 0.00 O ATOM 0 H GLY A 67 4.554 -2.207 4.414 1.00 0.00 H new ATOM 0 HA2 GLY A 67 4.309 -2.553 1.438 1.00 0.00 H new ATOM 0 HA3 GLY A 67 5.554 -3.382 2.350 1.00 0.00 H new ATOM 176 N CYS A 68 2.766 -4.503 1.844 1.00 0.00 N ATOM 177 CA CYS A 68 1.772 -5.572 2.141 1.00 0.00 C ATOM 178 C CYS A 68 1.766 -6.592 0.998 1.00 0.00 C ATOM 179 O CYS A 68 1.791 -6.231 -0.163 1.00 0.00 O ATOM 180 CB CYS A 68 0.381 -4.950 2.277 1.00 0.00 C ATOM 181 SG CYS A 68 -0.877 -6.239 2.099 1.00 0.00 S ATOM 0 H CYS A 68 2.771 -4.171 0.880 1.00 0.00 H new ATOM 0 HA CYS A 68 2.039 -6.071 3.073 1.00 0.00 H new ATOM 0 HB2 CYS A 68 0.282 -4.462 3.247 1.00 0.00 H new ATOM 0 HB3 CYS A 68 0.239 -4.181 1.518 1.00 0.00 H new ATOM 0 HG CYS A 68 -1.396 -6.178 0.908 1.00 0.00 H new ATOM 187 N PRO A 69 1.733 -7.857 1.325 1.00 0.00 N ATOM 188 CA PRO A 69 1.725 -8.950 0.312 1.00 0.00 C ATOM 189 C PRO A 69 0.379 -9.066 -0.407 1.00 0.00 C ATOM 190 O PRO A 69 0.251 -9.759 -1.396 1.00 0.00 O ATOM 191 CB PRO A 69 2.003 -10.211 1.132 1.00 0.00 C ATOM 192 CG PRO A 69 1.546 -9.894 2.517 1.00 0.00 C ATOM 193 CD PRO A 69 1.701 -8.382 2.699 1.00 0.00 C ATOM 0 HA PRO A 69 2.457 -8.774 -0.476 1.00 0.00 H new ATOM 0 HB2 PRO A 69 1.465 -11.069 0.728 1.00 0.00 H new ATOM 0 HB3 PRO A 69 3.063 -10.464 1.117 1.00 0.00 H new ATOM 0 HG2 PRO A 69 0.509 -10.196 2.660 1.00 0.00 H new ATOM 0 HG3 PRO A 69 2.140 -10.435 3.253 1.00 0.00 H new ATOM 0 HD2 PRO A 69 0.871 -7.962 3.267 1.00 0.00 H new ATOM 0 HD3 PRO A 69 2.615 -8.137 3.241 1.00 0.00 H new ATOM 201 N SER A 70 -0.625 -8.392 0.080 1.00 0.00 N ATOM 202 CA SER A 70 -1.957 -8.466 -0.582 1.00 0.00 C ATOM 203 C SER A 70 -2.192 -7.191 -1.395 1.00 0.00 C ATOM 204 O SER A 70 -1.904 -6.098 -0.950 1.00 0.00 O ATOM 205 CB SER A 70 -3.048 -8.602 0.479 1.00 0.00 C ATOM 206 OG SER A 70 -4.212 -9.162 -0.114 1.00 0.00 O ATOM 0 H SER A 70 -0.581 -7.795 0.906 1.00 0.00 H new ATOM 0 HA SER A 70 -1.986 -9.331 -1.244 1.00 0.00 H new ATOM 0 HB2 SER A 70 -2.701 -9.236 1.295 1.00 0.00 H new ATOM 0 HB3 SER A 70 -3.278 -7.627 0.908 1.00 0.00 H new ATOM 0 HG SER A 70 -4.914 -9.252 0.564 1.00 0.00 H new ATOM 212 N LEU A 71 -2.713 -7.325 -2.582 1.00 0.00 N ATOM 213 CA LEU A 71 -2.968 -6.123 -3.424 1.00 0.00 C ATOM 214 C LEU A 71 -4.312 -5.500 -3.036 1.00 0.00 C ATOM 215 O LEU A 71 -4.437 -4.299 -2.908 1.00 0.00 O ATOM 216 CB LEU A 71 -3.003 -6.531 -4.899 1.00 0.00 C ATOM 217 CG LEU A 71 -2.635 -5.330 -5.771 1.00 0.00 C ATOM 218 CD1 LEU A 71 -2.589 -5.760 -7.239 1.00 0.00 C ATOM 219 CD2 LEU A 71 -3.687 -4.233 -5.595 1.00 0.00 C ATOM 0 H LEU A 71 -2.974 -8.215 -3.006 1.00 0.00 H new ATOM 0 HA LEU A 71 -2.172 -5.395 -3.266 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -2.306 -7.350 -5.077 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -3.996 -6.894 -5.163 1.00 0.00 H new ATOM 0 HG LEU A 71 -1.658 -4.950 -5.473 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -2.327 -4.904 -7.861 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -1.841 -6.543 -7.366 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -3.566 -6.140 -7.538 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -3.426 -3.376 -6.216 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -4.664 -4.614 -5.894 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -3.722 -3.926 -4.550 1.00 0.00 H new ATOM 231 N ALA A 72 -5.319 -6.309 -2.848 1.00 0.00 N ATOM 232 CA ALA A 72 -6.654 -5.763 -2.469 1.00 0.00 C ATOM 233 C ALA A 72 -6.510 -4.874 -1.232 1.00 0.00 C ATOM 234 O ALA A 72 -7.207 -3.889 -1.081 1.00 0.00 O ATOM 235 CB ALA A 72 -7.607 -6.919 -2.159 1.00 0.00 C ATOM 0 H ALA A 72 -5.275 -7.324 -2.940 1.00 0.00 H new ATOM 0 HA ALA A 72 -7.053 -5.173 -3.294 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -8.583 -6.521 -1.882 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -7.710 -7.552 -3.040 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -7.208 -7.508 -1.334 1.00 0.00 H new ATOM 241 N SER A 73 -5.613 -5.211 -0.347 1.00 0.00 N ATOM 242 CA SER A 73 -5.428 -4.382 0.878 1.00 0.00 C ATOM 243 C SER A 73 -4.807 -3.036 0.496 1.00 0.00 C ATOM 244 O SER A 73 -5.338 -1.987 0.802 1.00 0.00 O ATOM 245 CB SER A 73 -4.502 -5.111 1.853 1.00 0.00 C ATOM 246 OG SER A 73 -4.134 -4.225 2.901 1.00 0.00 O ATOM 0 H SER A 73 -5.001 -6.024 -0.419 1.00 0.00 H new ATOM 0 HA SER A 73 -6.396 -4.215 1.351 1.00 0.00 H new ATOM 0 HB2 SER A 73 -5.003 -5.988 2.262 1.00 0.00 H new ATOM 0 HB3 SER A 73 -3.613 -5.466 1.332 1.00 0.00 H new ATOM 0 HG SER A 73 -3.542 -4.689 3.529 1.00 0.00 H new ATOM 252 N MET A 74 -3.686 -3.058 -0.172 1.00 0.00 N ATOM 253 CA MET A 74 -3.033 -1.780 -0.573 1.00 0.00 C ATOM 254 C MET A 74 -3.971 -0.994 -1.492 1.00 0.00 C ATOM 255 O MET A 74 -4.096 0.209 -1.383 1.00 0.00 O ATOM 256 CB MET A 74 -1.728 -2.083 -1.313 1.00 0.00 C ATOM 257 CG MET A 74 -0.639 -2.441 -0.301 1.00 0.00 C ATOM 258 SD MET A 74 0.585 -1.109 -0.233 1.00 0.00 S ATOM 259 CE MET A 74 -0.009 -0.332 1.290 1.00 0.00 C ATOM 0 H MET A 74 -3.195 -3.905 -0.457 1.00 0.00 H new ATOM 0 HA MET A 74 -2.816 -1.188 0.316 1.00 0.00 H new ATOM 0 HB2 MET A 74 -1.876 -2.907 -2.011 1.00 0.00 H new ATOM 0 HB3 MET A 74 -1.422 -1.218 -1.902 1.00 0.00 H new ATOM 0 HG2 MET A 74 -1.080 -2.595 0.684 1.00 0.00 H new ATOM 0 HG3 MET A 74 -0.158 -3.377 -0.585 1.00 0.00 H new ATOM 0 HE1 MET A 74 0.646 0.498 1.555 1.00 0.00 H new ATOM 0 HE2 MET A 74 -1.022 0.040 1.138 1.00 0.00 H new ATOM 0 HE3 MET A 74 -0.009 -1.065 2.096 1.00 0.00 H new ATOM 269 N GLN A 75 -4.630 -1.665 -2.396 1.00 0.00 N ATOM 270 CA GLN A 75 -5.559 -0.952 -3.320 1.00 0.00 C ATOM 271 C GLN A 75 -6.618 -0.209 -2.503 1.00 0.00 C ATOM 272 O GLN A 75 -6.985 0.906 -2.816 1.00 0.00 O ATOM 273 CB GLN A 75 -6.244 -1.967 -4.239 1.00 0.00 C ATOM 274 CG GLN A 75 -7.068 -1.225 -5.294 1.00 0.00 C ATOM 275 CD GLN A 75 -8.311 -0.621 -4.638 1.00 0.00 C ATOM 276 OE1 GLN A 75 -8.832 -1.162 -3.683 1.00 0.00 O ATOM 277 NE2 GLN A 75 -8.812 0.486 -5.114 1.00 0.00 N ATOM 0 H GLN A 75 -4.566 -2.673 -2.535 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.996 -0.239 -3.922 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -5.498 -2.598 -4.722 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -6.888 -2.625 -3.656 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -6.468 -0.439 -5.753 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -7.360 -1.910 -6.090 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -8.375 0.940 -5.916 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -9.641 0.897 -4.684 1.00 0.00 H new ATOM 286 N ALA A 76 -7.109 -0.816 -1.458 1.00 0.00 N ATOM 287 CA ALA A 76 -8.143 -0.142 -0.622 1.00 0.00 C ATOM 288 C ALA A 76 -7.564 1.152 -0.046 1.00 0.00 C ATOM 289 O ALA A 76 -8.272 2.113 0.179 1.00 0.00 O ATOM 290 CB ALA A 76 -8.559 -1.069 0.521 1.00 0.00 C ATOM 0 H ALA A 76 -6.839 -1.749 -1.147 1.00 0.00 H new ATOM 0 HA ALA A 76 -9.014 0.090 -1.235 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -9.315 -0.576 1.132 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -8.969 -1.992 0.110 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -7.690 -1.301 1.136 1.00 0.00 H new ATOM 296 N HIS A 77 -6.281 1.185 0.190 1.00 0.00 N ATOM 297 CA HIS A 77 -5.657 2.417 0.746 1.00 0.00 C ATOM 298 C HIS A 77 -5.459 3.426 -0.385 1.00 0.00 C ATOM 299 O HIS A 77 -5.473 4.623 -0.179 1.00 0.00 O ATOM 300 CB HIS A 77 -4.304 2.066 1.374 1.00 0.00 C ATOM 301 CG HIS A 77 -3.301 3.144 1.062 1.00 0.00 C ATOM 302 ND1 HIS A 77 -3.061 4.203 1.924 1.00 0.00 N ATOM 303 CD2 HIS A 77 -2.469 3.340 -0.012 1.00 0.00 C ATOM 304 CE1 HIS A 77 -2.120 4.981 1.359 1.00 0.00 C ATOM 305 NE2 HIS A 77 -1.724 4.500 0.177 1.00 0.00 N ATOM 0 H HIS A 77 -5.638 0.411 0.021 1.00 0.00 H new ATOM 0 HA HIS A 77 -6.302 2.848 1.511 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.411 1.958 2.453 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -3.953 1.108 0.991 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -2.403 2.692 -0.873 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -1.732 5.884 1.806 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -1.026 4.898 -0.451 1.00 0.00 H new ATOM 313 N MET A 78 -5.275 2.943 -1.581 1.00 0.00 N ATOM 314 CA MET A 78 -5.075 3.857 -2.738 1.00 0.00 C ATOM 315 C MET A 78 -6.306 4.749 -2.903 1.00 0.00 C ATOM 316 O MET A 78 -6.220 5.860 -3.386 1.00 0.00 O ATOM 317 CB MET A 78 -4.872 3.025 -4.003 1.00 0.00 C ATOM 318 CG MET A 78 -3.389 2.682 -4.158 1.00 0.00 C ATOM 319 SD MET A 78 -2.620 3.839 -5.317 1.00 0.00 S ATOM 320 CE MET A 78 -0.952 3.140 -5.263 1.00 0.00 C ATOM 0 H MET A 78 -5.254 1.949 -1.808 1.00 0.00 H new ATOM 0 HA MET A 78 -4.199 4.482 -2.566 1.00 0.00 H new ATOM 0 HB2 MET A 78 -5.463 2.111 -3.948 1.00 0.00 H new ATOM 0 HB3 MET A 78 -5.221 3.579 -4.875 1.00 0.00 H new ATOM 0 HG2 MET A 78 -2.890 2.734 -3.190 1.00 0.00 H new ATOM 0 HG3 MET A 78 -3.277 1.660 -4.520 1.00 0.00 H new ATOM 0 HE1 MET A 78 -0.296 3.712 -5.919 1.00 0.00 H new ATOM 0 HE2 MET A 78 -0.572 3.184 -4.242 1.00 0.00 H new ATOM 0 HE3 MET A 78 -0.982 2.102 -5.595 1.00 0.00 H new ATOM 330 N ARG A 79 -7.453 4.270 -2.506 1.00 0.00 N ATOM 331 CA ARG A 79 -8.689 5.091 -2.640 1.00 0.00 C ATOM 332 C ARG A 79 -8.600 6.295 -1.703 1.00 0.00 C ATOM 333 O ARG A 79 -9.302 7.274 -1.864 1.00 0.00 O ATOM 334 CB ARG A 79 -9.908 4.242 -2.271 1.00 0.00 C ATOM 335 CG ARG A 79 -11.180 4.923 -2.781 1.00 0.00 C ATOM 336 CD ARG A 79 -12.182 5.065 -1.633 1.00 0.00 C ATOM 337 NE ARG A 79 -13.395 5.780 -2.117 1.00 0.00 N ATOM 338 CZ ARG A 79 -14.439 5.104 -2.518 1.00 0.00 C ATOM 339 NH1 ARG A 79 -14.421 3.799 -2.497 1.00 0.00 N ATOM 340 NH2 ARG A 79 -15.500 5.735 -2.941 1.00 0.00 N ATOM 0 H ARG A 79 -7.587 3.346 -2.095 1.00 0.00 H new ATOM 0 HA ARG A 79 -8.789 5.437 -3.669 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -9.816 3.247 -2.706 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -9.961 4.113 -1.190 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -10.940 5.904 -3.191 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -11.619 4.338 -3.590 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -12.455 4.081 -1.251 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -11.729 5.613 -0.807 1.00 0.00 H new ATOM 0 HE ARG A 79 -13.411 6.800 -2.136 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -13.591 3.306 -2.167 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -15.237 3.273 -2.810 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -15.514 6.755 -2.958 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -16.315 5.208 -3.254 1.00 0.00 H new