USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=8 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 -144:sc= -0.248! USER MOD Set 1.2: A 64 CYS SG : rot -34:sc= -1.9! USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot -170:sc= -0.395 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 73 SER OG : rot 180:sc= -0.461 USER MOD Single : A 74 MET CE :methyl 156:sc= -0.0653 (180deg=-1.16) USER MOD Single : A 75 GLN : amide:sc= -0.0635 X(o=-0.063,f=0) USER MOD Single : A 77 HIS : no HE2:sc= -1.71! C(o=-1.7!,f=-7.7!) USER MOD Single : A 78 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ALA A 57 9.786 -5.699 -0.476 1.00 0.00 N ATOM 14 CA ALA A 57 8.539 -6.513 -0.482 1.00 0.00 C ATOM 15 C ALA A 57 7.796 -6.301 -1.804 1.00 0.00 C ATOM 16 O ALA A 57 8.052 -5.355 -2.522 1.00 0.00 O ATOM 17 CB ALA A 57 7.643 -6.084 0.680 1.00 0.00 C ATOM 0 HA ALA A 57 8.794 -7.567 -0.374 1.00 0.00 H new ATOM 0 HB1 ALA A 57 6.730 -6.680 0.675 1.00 0.00 H new ATOM 0 HB2 ALA A 57 8.171 -6.236 1.622 1.00 0.00 H new ATOM 0 HB3 ALA A 57 7.388 -5.030 0.573 1.00 0.00 H new ATOM 23 N PRO A 58 6.882 -7.178 -2.116 1.00 0.00 N ATOM 24 CA PRO A 58 6.081 -7.096 -3.371 1.00 0.00 C ATOM 25 C PRO A 58 5.526 -5.689 -3.612 1.00 0.00 C ATOM 26 O PRO A 58 5.990 -4.966 -4.471 1.00 0.00 O ATOM 27 CB PRO A 58 4.939 -8.087 -3.139 1.00 0.00 C ATOM 28 CG PRO A 58 5.465 -9.076 -2.151 1.00 0.00 C ATOM 29 CD PRO A 58 6.512 -8.349 -1.306 1.00 0.00 C ATOM 0 HA PRO A 58 6.683 -7.323 -4.251 1.00 0.00 H new ATOM 0 HB2 PRO A 58 4.053 -7.582 -2.755 1.00 0.00 H new ATOM 0 HB3 PRO A 58 4.649 -8.577 -4.069 1.00 0.00 H new ATOM 0 HG2 PRO A 58 4.661 -9.459 -1.523 1.00 0.00 H new ATOM 0 HG3 PRO A 58 5.907 -9.932 -2.660 1.00 0.00 H new ATOM 0 HD2 PRO A 58 6.106 -8.052 -0.339 1.00 0.00 H new ATOM 0 HD3 PRO A 58 7.375 -8.985 -1.108 1.00 0.00 H new ATOM 37 N TYR A 59 4.534 -5.294 -2.859 1.00 0.00 N ATOM 38 CA TYR A 59 3.951 -3.936 -3.045 1.00 0.00 C ATOM 39 C TYR A 59 4.510 -2.990 -1.980 1.00 0.00 C ATOM 40 O TYR A 59 3.964 -2.861 -0.903 1.00 0.00 O ATOM 41 CB TYR A 59 2.428 -4.011 -2.913 1.00 0.00 C ATOM 42 CG TYR A 59 1.787 -3.570 -4.207 1.00 0.00 C ATOM 43 CD1 TYR A 59 1.895 -2.238 -4.624 1.00 0.00 C ATOM 44 CD2 TYR A 59 1.082 -4.493 -4.990 1.00 0.00 C ATOM 45 CE1 TYR A 59 1.301 -1.829 -5.823 1.00 0.00 C ATOM 46 CE2 TYR A 59 0.488 -4.084 -6.188 1.00 0.00 C ATOM 47 CZ TYR A 59 0.597 -2.753 -6.606 1.00 0.00 C ATOM 48 OH TYR A 59 0.010 -2.349 -7.789 1.00 0.00 O ATOM 0 H TYR A 59 4.103 -5.854 -2.123 1.00 0.00 H new ATOM 0 HA TYR A 59 4.211 -3.562 -4.035 1.00 0.00 H new ATOM 0 HB2 TYR A 59 2.123 -5.029 -2.673 1.00 0.00 H new ATOM 0 HB3 TYR A 59 2.092 -3.376 -2.093 1.00 0.00 H new ATOM 0 HD1 TYR A 59 2.437 -1.526 -4.020 1.00 0.00 H new ATOM 0 HD2 TYR A 59 0.997 -5.521 -4.668 1.00 0.00 H new ATOM 0 HE1 TYR A 59 1.385 -0.801 -6.145 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -0.055 -4.796 -6.791 1.00 0.00 H new ATOM 0 HH TYR A 59 -0.438 -3.113 -8.210 1.00 0.00 H new ATOM 58 N ARG A 60 5.595 -2.326 -2.274 1.00 0.00 N ATOM 59 CA ARG A 60 6.187 -1.389 -1.278 1.00 0.00 C ATOM 60 C ARG A 60 5.761 0.041 -1.611 1.00 0.00 C ATOM 61 O ARG A 60 6.410 0.732 -2.371 1.00 0.00 O ATOM 62 CB ARG A 60 7.714 -1.492 -1.326 1.00 0.00 C ATOM 63 CG ARG A 60 8.257 -1.704 0.089 1.00 0.00 C ATOM 64 CD ARG A 60 7.897 -0.499 0.960 1.00 0.00 C ATOM 65 NE ARG A 60 8.882 -0.378 2.072 1.00 0.00 N ATOM 66 CZ ARG A 60 10.038 0.188 1.861 1.00 0.00 C ATOM 67 NH1 ARG A 60 10.334 0.645 0.674 1.00 0.00 N ATOM 68 NH2 ARG A 60 10.900 0.298 2.835 1.00 0.00 N ATOM 0 H ARG A 60 6.096 -2.392 -3.160 1.00 0.00 H new ATOM 0 HA ARG A 60 5.837 -1.650 -0.279 1.00 0.00 H new ATOM 0 HB2 ARG A 60 8.013 -2.320 -1.969 1.00 0.00 H new ATOM 0 HB3 ARG A 60 8.137 -0.584 -1.757 1.00 0.00 H new ATOM 0 HG2 ARG A 60 7.838 -2.614 0.518 1.00 0.00 H new ATOM 0 HG3 ARG A 60 9.339 -1.834 0.059 1.00 0.00 H new ATOM 0 HD2 ARG A 60 7.897 0.410 0.359 1.00 0.00 H new ATOM 0 HD3 ARG A 60 6.891 -0.615 1.362 1.00 0.00 H new ATOM 0 HE ARG A 60 8.652 -0.738 2.998 1.00 0.00 H new ATOM 0 HH11 ARG A 60 9.661 0.559 -0.088 1.00 0.00 H new ATOM 0 HH12 ARG A 60 11.238 1.088 0.509 1.00 0.00 H new ATOM 0 HH21 ARG A 60 10.670 -0.059 3.762 1.00 0.00 H new ATOM 0 HH22 ARG A 60 11.804 0.741 2.669 1.00 0.00 H new ATOM 82 N CYS A 61 4.672 0.493 -1.049 1.00 0.00 N ATOM 83 CA CYS A 61 4.205 1.877 -1.336 1.00 0.00 C ATOM 84 C CYS A 61 4.986 2.872 -0.471 1.00 0.00 C ATOM 85 O CYS A 61 4.885 2.861 0.740 1.00 0.00 O ATOM 86 CB CYS A 61 2.713 1.988 -1.015 1.00 0.00 C ATOM 87 SG CYS A 61 2.164 3.692 -1.273 1.00 0.00 S ATOM 0 H CYS A 61 4.087 -0.038 -0.404 1.00 0.00 H new ATOM 0 HA CYS A 61 4.370 2.103 -2.389 1.00 0.00 H new ATOM 0 HB2 CYS A 61 2.142 1.311 -1.651 1.00 0.00 H new ATOM 0 HB3 CYS A 61 2.529 1.688 0.017 1.00 0.00 H new ATOM 0 HG CYS A 61 1.275 4.002 -0.376 1.00 0.00 H new ATOM 92 N PRO A 62 5.760 3.726 -1.089 1.00 0.00 N ATOM 93 CA PRO A 62 6.572 4.745 -0.367 1.00 0.00 C ATOM 94 C PRO A 62 5.732 5.948 0.074 1.00 0.00 C ATOM 95 O PRO A 62 5.937 6.505 1.133 1.00 0.00 O ATOM 96 CB PRO A 62 7.613 5.171 -1.402 1.00 0.00 C ATOM 97 CG PRO A 62 6.969 4.941 -2.730 1.00 0.00 C ATOM 98 CD PRO A 62 5.947 3.815 -2.547 1.00 0.00 C ATOM 0 HA PRO A 62 7.005 4.346 0.550 1.00 0.00 H new ATOM 0 HB2 PRO A 62 7.888 6.218 -1.275 1.00 0.00 H new ATOM 0 HB3 PRO A 62 8.528 4.587 -1.303 1.00 0.00 H new ATOM 0 HG2 PRO A 62 6.482 5.849 -3.084 1.00 0.00 H new ATOM 0 HG3 PRO A 62 7.714 4.667 -3.477 1.00 0.00 H new ATOM 0 HD2 PRO A 62 5.010 4.042 -3.055 1.00 0.00 H new ATOM 0 HD3 PRO A 62 6.313 2.875 -2.959 1.00 0.00 H new ATOM 106 N LEU A 63 4.788 6.349 -0.733 1.00 0.00 N ATOM 107 CA LEU A 63 3.934 7.513 -0.363 1.00 0.00 C ATOM 108 C LEU A 63 3.457 7.358 1.083 1.00 0.00 C ATOM 109 O LEU A 63 3.221 8.327 1.776 1.00 0.00 O ATOM 110 CB LEU A 63 2.723 7.574 -1.296 1.00 0.00 C ATOM 111 CG LEU A 63 2.816 8.822 -2.176 1.00 0.00 C ATOM 112 CD1 LEU A 63 3.942 8.646 -3.196 1.00 0.00 C ATOM 113 CD2 LEU A 63 1.490 9.024 -2.910 1.00 0.00 C ATOM 0 H LEU A 63 4.571 5.921 -1.633 1.00 0.00 H new ATOM 0 HA LEU A 63 4.512 8.432 -0.458 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.685 6.680 -1.918 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.802 7.596 -0.713 1.00 0.00 H new ATOM 0 HG LEU A 63 3.025 9.692 -1.553 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.008 9.535 -3.823 1.00 0.00 H new ATOM 0 HD12 LEU A 63 4.887 8.500 -2.673 1.00 0.00 H new ATOM 0 HD13 LEU A 63 3.735 7.777 -3.820 1.00 0.00 H new ATOM 0 HD21 LEU A 63 1.553 9.913 -3.538 1.00 0.00 H new ATOM 0 HD22 LEU A 63 1.283 8.154 -3.533 1.00 0.00 H new ATOM 0 HD23 LEU A 63 0.687 9.150 -2.183 1.00 0.00 H new ATOM 125 N CYS A 64 3.312 6.145 1.542 1.00 0.00 N ATOM 126 CA CYS A 64 2.852 5.929 2.942 1.00 0.00 C ATOM 127 C CYS A 64 3.958 5.234 3.736 1.00 0.00 C ATOM 128 O CYS A 64 4.063 5.384 4.937 1.00 0.00 O ATOM 129 CB CYS A 64 1.598 5.051 2.937 1.00 0.00 C ATOM 130 SG CYS A 64 1.778 3.750 1.693 1.00 0.00 S ATOM 0 H CYS A 64 3.492 5.295 1.008 1.00 0.00 H new ATOM 0 HA CYS A 64 2.620 6.889 3.403 1.00 0.00 H new ATOM 0 HB2 CYS A 64 1.447 4.609 3.922 1.00 0.00 H new ATOM 0 HB3 CYS A 64 0.718 5.657 2.721 1.00 0.00 H new ATOM 0 HG CYS A 64 2.462 4.205 0.685 1.00 0.00 H new ATOM 135 N ARG A 65 4.783 4.471 3.073 1.00 0.00 N ATOM 136 CA ARG A 65 5.882 3.763 3.786 1.00 0.00 C ATOM 137 C ARG A 65 5.342 2.461 4.376 1.00 0.00 C ATOM 138 O ARG A 65 5.180 2.329 5.573 1.00 0.00 O ATOM 139 CB ARG A 65 6.420 4.653 4.908 1.00 0.00 C ATOM 140 CG ARG A 65 7.931 4.455 5.038 1.00 0.00 C ATOM 141 CD ARG A 65 8.226 3.014 5.455 1.00 0.00 C ATOM 142 NE ARG A 65 9.631 2.914 5.940 1.00 0.00 N ATOM 143 CZ ARG A 65 9.977 3.476 7.065 1.00 0.00 C ATOM 144 NH1 ARG A 65 9.089 4.124 7.770 1.00 0.00 N ATOM 145 NH2 ARG A 65 11.208 3.391 7.488 1.00 0.00 N ATOM 0 H ARG A 65 4.743 4.307 2.067 1.00 0.00 H new ATOM 0 HA ARG A 65 6.688 3.539 3.088 1.00 0.00 H new ATOM 0 HB2 ARG A 65 6.197 5.699 4.696 1.00 0.00 H new ATOM 0 HB3 ARG A 65 5.928 4.407 5.849 1.00 0.00 H new ATOM 0 HG2 ARG A 65 8.420 4.677 4.089 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.337 5.148 5.775 1.00 0.00 H new ATOM 0 HD2 ARG A 65 7.536 2.703 6.240 1.00 0.00 H new ATOM 0 HD3 ARG A 65 8.073 2.341 4.611 1.00 0.00 H new ATOM 0 HE ARG A 65 10.324 2.405 5.391 1.00 0.00 H new ATOM 0 HH11 ARG A 65 8.126 4.190 7.441 1.00 0.00 H new ATOM 0 HH12 ARG A 65 9.359 4.564 8.650 1.00 0.00 H new ATOM 0 HH21 ARG A 65 11.902 2.884 6.939 1.00 0.00 H new ATOM 0 HH22 ARG A 65 11.476 3.831 8.368 1.00 0.00 H new ATOM 159 N ALA A 66 5.056 1.498 3.543 1.00 0.00 N ATOM 160 CA ALA A 66 4.522 0.206 4.052 1.00 0.00 C ATOM 161 C ALA A 66 4.618 -0.854 2.952 1.00 0.00 C ATOM 162 O ALA A 66 4.559 -0.550 1.778 1.00 0.00 O ATOM 163 CB ALA A 66 3.058 0.390 4.456 1.00 0.00 C ATOM 0 H ALA A 66 5.170 1.552 2.531 1.00 0.00 H new ATOM 0 HA ALA A 66 5.103 -0.115 4.917 1.00 0.00 H new ATOM 0 HB1 ALA A 66 2.662 -0.554 4.830 1.00 0.00 H new ATOM 0 HB2 ALA A 66 2.988 1.147 5.237 1.00 0.00 H new ATOM 0 HB3 ALA A 66 2.479 0.709 3.589 1.00 0.00 H new ATOM 169 N GLY A 67 4.768 -2.096 3.324 1.00 0.00 N ATOM 170 CA GLY A 67 4.869 -3.173 2.297 1.00 0.00 C ATOM 171 C GLY A 67 3.749 -4.192 2.510 1.00 0.00 C ATOM 172 O GLY A 67 3.659 -4.824 3.544 1.00 0.00 O ATOM 0 H GLY A 67 4.825 -2.412 4.292 1.00 0.00 H new ATOM 0 HA2 GLY A 67 4.799 -2.744 1.297 1.00 0.00 H new ATOM 0 HA3 GLY A 67 5.839 -3.665 2.365 1.00 0.00 H new ATOM 176 N CYS A 68 2.893 -4.358 1.538 1.00 0.00 N ATOM 177 CA CYS A 68 1.781 -5.338 1.685 1.00 0.00 C ATOM 178 C CYS A 68 1.810 -6.318 0.508 1.00 0.00 C ATOM 179 O CYS A 68 1.816 -5.917 -0.639 1.00 0.00 O ATOM 180 CB CYS A 68 0.445 -4.593 1.695 1.00 0.00 C ATOM 181 SG CYS A 68 0.748 -2.811 1.793 1.00 0.00 S ATOM 0 H CYS A 68 2.916 -3.857 0.650 1.00 0.00 H new ATOM 0 HA CYS A 68 1.898 -5.887 2.620 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -0.121 -4.827 0.793 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -0.158 -4.917 2.543 1.00 0.00 H new ATOM 0 HG CYS A 68 -0.374 -2.191 2.012 1.00 0.00 H new ATOM 187 N PRO A 69 1.829 -7.594 0.789 1.00 0.00 N ATOM 188 CA PRO A 69 1.860 -8.649 -0.264 1.00 0.00 C ATOM 189 C PRO A 69 0.512 -8.803 -0.971 1.00 0.00 C ATOM 190 O PRO A 69 0.418 -9.412 -2.019 1.00 0.00 O ATOM 191 CB PRO A 69 2.210 -9.924 0.504 1.00 0.00 C ATOM 192 CG PRO A 69 1.760 -9.683 1.908 1.00 0.00 C ATOM 193 CD PRO A 69 1.823 -8.172 2.143 1.00 0.00 C ATOM 0 HA PRO A 69 2.572 -8.409 -1.054 1.00 0.00 H new ATOM 0 HB2 PRO A 69 1.708 -10.791 0.075 1.00 0.00 H new ATOM 0 HB3 PRO A 69 3.281 -10.124 0.464 1.00 0.00 H new ATOM 0 HG2 PRO A 69 0.746 -10.055 2.058 1.00 0.00 H new ATOM 0 HG3 PRO A 69 2.401 -10.211 2.615 1.00 0.00 H new ATOM 0 HD2 PRO A 69 0.967 -7.823 2.721 1.00 0.00 H new ATOM 0 HD3 PRO A 69 2.718 -7.893 2.699 1.00 0.00 H new ATOM 201 N SER A 70 -0.530 -8.254 -0.414 1.00 0.00 N ATOM 202 CA SER A 70 -1.863 -8.371 -1.065 1.00 0.00 C ATOM 203 C SER A 70 -2.243 -7.025 -1.684 1.00 0.00 C ATOM 204 O SER A 70 -2.059 -5.982 -1.088 1.00 0.00 O ATOM 205 CB SER A 70 -2.907 -8.769 -0.023 1.00 0.00 C ATOM 206 OG SER A 70 -3.355 -10.093 -0.290 1.00 0.00 O ATOM 0 H SER A 70 -0.517 -7.731 0.461 1.00 0.00 H new ATOM 0 HA SER A 70 -1.824 -9.132 -1.844 1.00 0.00 H new ATOM 0 HB2 SER A 70 -2.479 -8.712 0.978 1.00 0.00 H new ATOM 0 HB3 SER A 70 -3.748 -8.076 -0.050 1.00 0.00 H new ATOM 0 HG SER A 70 -4.024 -10.353 0.377 1.00 0.00 H new ATOM 212 N LEU A 71 -2.776 -7.041 -2.874 1.00 0.00 N ATOM 213 CA LEU A 71 -3.171 -5.764 -3.531 1.00 0.00 C ATOM 214 C LEU A 71 -4.559 -5.347 -3.041 1.00 0.00 C ATOM 215 O LEU A 71 -4.855 -4.175 -2.910 1.00 0.00 O ATOM 216 CB LEU A 71 -3.205 -5.959 -5.049 1.00 0.00 C ATOM 217 CG LEU A 71 -2.935 -4.623 -5.741 1.00 0.00 C ATOM 218 CD1 LEU A 71 -2.961 -4.819 -7.258 1.00 0.00 C ATOM 219 CD2 LEU A 71 -4.013 -3.613 -5.342 1.00 0.00 C ATOM 0 H LEU A 71 -2.955 -7.884 -3.420 1.00 0.00 H new ATOM 0 HA LEU A 71 -2.447 -4.988 -3.280 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -2.458 -6.693 -5.349 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -4.176 -6.349 -5.355 1.00 0.00 H new ATOM 0 HG LEU A 71 -1.957 -4.250 -5.438 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -2.768 -3.866 -7.751 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -2.194 -5.538 -7.545 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -3.939 -5.193 -7.560 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -3.820 -2.661 -5.836 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -4.991 -3.987 -5.644 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -3.997 -3.471 -4.261 1.00 0.00 H new ATOM 231 N ALA A 72 -5.411 -6.296 -2.770 1.00 0.00 N ATOM 232 CA ALA A 72 -6.779 -5.954 -2.287 1.00 0.00 C ATOM 233 C ALA A 72 -6.674 -5.032 -1.072 1.00 0.00 C ATOM 234 O ALA A 72 -7.397 -4.061 -0.953 1.00 0.00 O ATOM 235 CB ALA A 72 -7.516 -7.236 -1.894 1.00 0.00 C ATOM 0 H ALA A 72 -5.220 -7.294 -2.862 1.00 0.00 H new ATOM 0 HA ALA A 72 -7.329 -5.448 -3.080 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -8.517 -6.987 -1.541 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -7.590 -7.893 -2.760 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -6.967 -7.743 -1.100 1.00 0.00 H new ATOM 241 N SER A 73 -5.780 -5.325 -0.169 1.00 0.00 N ATOM 242 CA SER A 73 -5.629 -4.462 1.037 1.00 0.00 C ATOM 243 C SER A 73 -5.071 -3.101 0.621 1.00 0.00 C ATOM 244 O SER A 73 -5.637 -2.068 0.920 1.00 0.00 O ATOM 245 CB SER A 73 -4.669 -5.128 2.022 1.00 0.00 C ATOM 246 OG SER A 73 -3.344 -5.049 1.513 1.00 0.00 O ATOM 0 H SER A 73 -5.148 -6.124 -0.213 1.00 0.00 H new ATOM 0 HA SER A 73 -6.600 -4.326 1.513 1.00 0.00 H new ATOM 0 HB2 SER A 73 -4.728 -4.637 2.993 1.00 0.00 H new ATOM 0 HB3 SER A 73 -4.951 -6.170 2.174 1.00 0.00 H new ATOM 0 HG SER A 73 -2.726 -5.474 2.143 1.00 0.00 H new ATOM 252 N MET A 74 -3.964 -3.090 -0.071 1.00 0.00 N ATOM 253 CA MET A 74 -3.370 -1.795 -0.507 1.00 0.00 C ATOM 254 C MET A 74 -4.366 -1.051 -1.397 1.00 0.00 C ATOM 255 O MET A 74 -4.441 0.162 -1.385 1.00 0.00 O ATOM 256 CB MET A 74 -2.084 -2.062 -1.292 1.00 0.00 C ATOM 257 CG MET A 74 -1.041 -0.998 -0.943 1.00 0.00 C ATOM 258 SD MET A 74 0.314 -1.067 -2.140 1.00 0.00 S ATOM 259 CE MET A 74 -0.486 -0.102 -3.446 1.00 0.00 C ATOM 0 H MET A 74 -3.446 -3.922 -0.353 1.00 0.00 H new ATOM 0 HA MET A 74 -3.141 -1.187 0.368 1.00 0.00 H new ATOM 0 HB2 MET A 74 -1.700 -3.054 -1.055 1.00 0.00 H new ATOM 0 HB3 MET A 74 -2.289 -2.047 -2.362 1.00 0.00 H new ATOM 0 HG2 MET A 74 -1.498 -0.009 -0.952 1.00 0.00 H new ATOM 0 HG3 MET A 74 -0.659 -1.164 0.064 1.00 0.00 H new ATOM 0 HE1 MET A 74 0.275 0.343 -4.087 1.00 0.00 H new ATOM 0 HE2 MET A 74 -1.126 -0.754 -4.041 1.00 0.00 H new ATOM 0 HE3 MET A 74 -1.089 0.687 -2.998 1.00 0.00 H new ATOM 269 N GLN A 75 -5.134 -1.768 -2.173 1.00 0.00 N ATOM 270 CA GLN A 75 -6.125 -1.102 -3.063 1.00 0.00 C ATOM 271 C GLN A 75 -7.116 -0.302 -2.216 1.00 0.00 C ATOM 272 O GLN A 75 -7.578 0.750 -2.611 1.00 0.00 O ATOM 273 CB GLN A 75 -6.880 -2.162 -3.869 1.00 0.00 C ATOM 274 CG GLN A 75 -8.238 -1.604 -4.300 1.00 0.00 C ATOM 275 CD GLN A 75 -8.864 -2.532 -5.342 1.00 0.00 C ATOM 276 OE1 GLN A 75 -9.308 -2.087 -6.381 1.00 0.00 O ATOM 277 NE2 GLN A 75 -8.917 -3.815 -5.107 1.00 0.00 N ATOM 0 H GLN A 75 -5.117 -2.786 -2.228 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.606 -0.429 -3.745 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -6.299 -2.450 -4.745 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -7.018 -3.061 -3.268 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -8.896 -1.513 -3.436 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -8.117 -0.603 -4.715 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -8.544 -4.189 -4.235 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -9.331 -4.443 -5.796 1.00 0.00 H new ATOM 286 N ALA A 76 -7.446 -0.791 -1.052 1.00 0.00 N ATOM 287 CA ALA A 76 -8.406 -0.057 -0.180 1.00 0.00 C ATOM 288 C ALA A 76 -7.760 1.240 0.309 1.00 0.00 C ATOM 289 O ALA A 76 -8.431 2.215 0.585 1.00 0.00 O ATOM 290 CB ALA A 76 -8.770 -0.928 1.022 1.00 0.00 C ATOM 0 H ALA A 76 -7.092 -1.667 -0.667 1.00 0.00 H new ATOM 0 HA ALA A 76 -9.307 0.176 -0.747 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -9.472 -0.392 1.660 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -9.229 -1.854 0.675 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -7.869 -1.160 1.589 1.00 0.00 H new ATOM 296 N HIS A 77 -6.460 1.262 0.415 1.00 0.00 N ATOM 297 CA HIS A 77 -5.770 2.496 0.881 1.00 0.00 C ATOM 298 C HIS A 77 -5.681 3.483 -0.282 1.00 0.00 C ATOM 299 O HIS A 77 -5.660 4.684 -0.096 1.00 0.00 O ATOM 300 CB HIS A 77 -4.363 2.137 1.377 1.00 0.00 C ATOM 301 CG HIS A 77 -3.327 2.836 0.538 1.00 0.00 C ATOM 302 ND1 HIS A 77 -3.124 2.526 -0.797 1.00 0.00 N ATOM 303 CD2 HIS A 77 -2.428 3.831 0.833 1.00 0.00 C ATOM 304 CE1 HIS A 77 -2.136 3.319 -1.253 1.00 0.00 C ATOM 305 NE2 HIS A 77 -1.677 4.134 -0.299 1.00 0.00 N ATOM 0 H HIS A 77 -5.846 0.477 0.199 1.00 0.00 H new ATOM 0 HA HIS A 77 -6.328 2.951 1.700 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.252 2.426 2.422 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -4.215 1.058 1.328 1.00 0.00 H new ATOM 0 HD1 HIS A 77 -3.631 1.824 -1.336 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -2.320 4.306 1.797 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -1.761 3.299 -2.265 1.00 0.00 H new ATOM 313 N MET A 78 -5.636 2.980 -1.484 1.00 0.00 N ATOM 314 CA MET A 78 -5.556 3.874 -2.669 1.00 0.00 C ATOM 315 C MET A 78 -6.691 4.899 -2.608 1.00 0.00 C ATOM 316 O MET A 78 -6.575 6.000 -3.109 1.00 0.00 O ATOM 317 CB MET A 78 -5.693 3.034 -3.940 1.00 0.00 C ATOM 318 CG MET A 78 -4.311 2.564 -4.401 1.00 0.00 C ATOM 319 SD MET A 78 -3.851 3.439 -5.918 1.00 0.00 S ATOM 320 CE MET A 78 -2.629 4.549 -5.178 1.00 0.00 C ATOM 0 H MET A 78 -5.651 1.982 -1.696 1.00 0.00 H new ATOM 0 HA MET A 78 -4.598 4.394 -2.676 1.00 0.00 H new ATOM 0 HB2 MET A 78 -6.336 2.174 -3.751 1.00 0.00 H new ATOM 0 HB3 MET A 78 -6.169 3.621 -4.726 1.00 0.00 H new ATOM 0 HG2 MET A 78 -3.572 2.752 -3.622 1.00 0.00 H new ATOM 0 HG3 MET A 78 -4.321 1.488 -4.578 1.00 0.00 H new ATOM 0 HE1 MET A 78 -2.208 5.193 -5.950 1.00 0.00 H new ATOM 0 HE2 MET A 78 -3.109 5.163 -4.416 1.00 0.00 H new ATOM 0 HE3 MET A 78 -1.833 3.961 -4.722 1.00 0.00 H new ATOM 330 N ARG A 79 -7.786 4.543 -1.994 1.00 0.00 N ATOM 331 CA ARG A 79 -8.928 5.495 -1.897 1.00 0.00 C ATOM 332 C ARG A 79 -8.523 6.683 -1.026 1.00 0.00 C ATOM 333 O ARG A 79 -9.143 7.728 -1.054 1.00 0.00 O ATOM 334 CB ARG A 79 -10.129 4.786 -1.266 1.00 0.00 C ATOM 335 CG ARG A 79 -11.361 5.689 -1.354 1.00 0.00 C ATOM 336 CD ARG A 79 -11.583 6.383 -0.009 1.00 0.00 C ATOM 337 NE ARG A 79 -12.531 7.519 -0.188 1.00 0.00 N ATOM 338 CZ ARG A 79 -12.975 8.169 0.855 1.00 0.00 C ATOM 339 NH1 ARG A 79 -12.588 7.823 2.052 1.00 0.00 N ATOM 340 NH2 ARG A 79 -13.805 9.164 0.699 1.00 0.00 N ATOM 0 H ARG A 79 -7.939 3.635 -1.556 1.00 0.00 H new ATOM 0 HA ARG A 79 -9.196 5.847 -2.893 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -10.319 3.843 -1.779 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -9.916 4.545 -0.225 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -11.225 6.432 -2.140 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -12.238 5.100 -1.620 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -11.981 5.674 0.717 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -10.634 6.746 0.386 1.00 0.00 H new ATOM 0 HE ARG A 79 -12.833 7.789 -1.124 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -11.939 7.045 2.173 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -12.934 8.330 2.866 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -14.107 9.434 -0.237 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -14.152 9.671 1.513 1.00 0.00 H new