USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 176 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 Single : A 1 CYS N :NH3+ -119:sc= 0.118 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -151:sc= 0.151 (180deg=0.0381) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 85:sc= 1.2 USER MOD Single : A 22 SER OG : rot -19:sc= 0.316 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.130 1.990 -4.481 1.00 0.00 N ATOM 2 CA CYS A 1 10.154 1.895 -3.360 1.00 0.00 C ATOM 3 C CYS A 1 9.091 2.985 -3.510 1.00 0.00 C ATOM 4 O CYS A 1 9.139 3.789 -4.420 1.00 0.00 O ATOM 5 CB CYS A 1 10.890 2.056 -2.027 1.00 0.00 C ATOM 6 SG CYS A 1 11.290 3.796 -1.729 1.00 0.00 S ATOM 0 H1 CYS A 1 11.114 1.107 -5.031 1.00 0.00 H new ATOM 0 H2 CYS A 1 10.873 2.787 -5.098 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.085 2.143 -4.098 1.00 0.00 H new ATOM 0 HA CYS A 1 9.666 0.920 -3.382 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.271 1.675 -1.215 1.00 0.00 H new ATOM 0 HB3 CYS A 1 11.805 1.463 -2.036 1.00 0.00 H new ATOM 13 N LYS A 2 8.128 3.019 -2.630 1.00 0.00 N ATOM 14 CA LYS A 2 7.068 4.057 -2.739 1.00 0.00 C ATOM 15 C LYS A 2 6.807 4.696 -1.376 1.00 0.00 C ATOM 16 O LYS A 2 7.256 4.219 -0.354 1.00 0.00 O ATOM 17 CB LYS A 2 5.780 3.414 -3.246 1.00 0.00 C ATOM 18 CG LYS A 2 5.808 3.368 -4.770 1.00 0.00 C ATOM 19 CD LYS A 2 4.731 4.298 -5.332 1.00 0.00 C ATOM 20 CE LYS A 2 4.236 3.756 -6.673 1.00 0.00 C ATOM 21 NZ LYS A 2 2.807 4.131 -6.864 1.00 0.00 N ATOM 0 H LYS A 2 8.031 2.376 -1.844 1.00 0.00 H new ATOM 0 HA LYS A 2 7.400 4.827 -3.435 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.679 2.407 -2.842 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.916 3.983 -2.903 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.790 3.670 -5.135 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.639 2.348 -5.116 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.900 4.375 -4.630 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.134 5.302 -5.461 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.840 4.159 -7.486 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.345 2.672 -6.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.336 3.416 -7.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.335 4.181 -5.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.751 5.058 -7.332 1.00 0.00 H new ATOM 35 N GLY A 3 6.074 5.775 -1.359 1.00 0.00 N ATOM 36 CA GLY A 3 5.770 6.455 -0.068 1.00 0.00 C ATOM 37 C GLY A 3 4.357 6.077 0.380 1.00 0.00 C ATOM 38 O GLY A 3 3.602 5.478 -0.360 1.00 0.00 O ATOM 0 H GLY A 3 5.671 6.216 -2.186 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.495 6.162 0.691 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.850 7.536 -0.185 1.00 0.00 H new ATOM 42 N LYS A 4 3.991 6.419 1.586 1.00 0.00 N ATOM 43 CA LYS A 4 2.637 6.076 2.075 1.00 0.00 C ATOM 44 C LYS A 4 1.580 6.740 1.191 1.00 0.00 C ATOM 45 O LYS A 4 1.847 7.696 0.491 1.00 0.00 O ATOM 46 CB LYS A 4 2.504 6.548 3.526 1.00 0.00 C ATOM 47 CG LYS A 4 1.946 7.977 3.585 1.00 0.00 C ATOM 48 CD LYS A 4 2.086 8.526 5.005 1.00 0.00 C ATOM 49 CE LYS A 4 3.534 8.955 5.247 1.00 0.00 C ATOM 50 NZ LYS A 4 3.605 10.441 5.338 1.00 0.00 N ATOM 0 H LYS A 4 4.578 6.923 2.251 1.00 0.00 H new ATOM 0 HA LYS A 4 2.485 4.997 2.032 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.847 5.873 4.074 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.477 6.512 4.016 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.482 8.616 2.883 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.898 7.981 3.285 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.416 9.374 5.146 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.795 7.766 5.730 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.908 8.506 6.167 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.170 8.599 4.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.590 10.732 5.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.264 10.860 4.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.011 10.769 6.126 1.00 0.00 H new ATOM 64 N GLY A 5 0.384 6.233 1.225 1.00 0.00 N ATOM 65 CA GLY A 5 -0.711 6.818 0.396 1.00 0.00 C ATOM 66 C GLY A 5 -0.351 6.748 -1.091 1.00 0.00 C ATOM 67 O GLY A 5 -1.036 7.303 -1.927 1.00 0.00 O ATOM 0 H GLY A 5 0.111 5.432 1.795 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.641 6.279 0.577 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.882 7.854 0.687 1.00 0.00 H new ATOM 71 N ALA A 6 0.714 6.072 -1.436 1.00 0.00 N ATOM 72 CA ALA A 6 1.103 5.975 -2.871 1.00 0.00 C ATOM 73 C ALA A 6 0.267 4.905 -3.580 1.00 0.00 C ATOM 74 O ALA A 6 0.603 4.465 -4.662 1.00 0.00 O ATOM 75 CB ALA A 6 2.587 5.622 -2.974 1.00 0.00 C ATOM 0 H ALA A 6 1.330 5.584 -0.785 1.00 0.00 H new ATOM 0 HA ALA A 6 0.921 6.936 -3.352 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.872 5.551 -4.024 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.180 6.397 -2.489 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.768 4.666 -2.483 1.00 0.00 H new ATOM 81 N LYS A 7 -0.814 4.490 -2.986 1.00 0.00 N ATOM 82 CA LYS A 7 -1.670 3.458 -3.613 1.00 0.00 C ATOM 83 C LYS A 7 -0.861 2.204 -3.924 1.00 0.00 C ATOM 84 O LYS A 7 0.335 2.247 -4.127 1.00 0.00 O ATOM 85 CB LYS A 7 -2.272 4.001 -4.897 1.00 0.00 C ATOM 86 CG LYS A 7 -3.778 3.816 -4.811 1.00 0.00 C ATOM 87 CD LYS A 7 -4.303 3.232 -6.124 1.00 0.00 C ATOM 88 CE LYS A 7 -5.687 3.811 -6.419 1.00 0.00 C ATOM 89 NZ LYS A 7 -5.930 3.793 -7.889 1.00 0.00 N ATOM 0 H LYS A 7 -1.142 4.828 -2.081 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.465 3.199 -2.914 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.022 5.055 -5.022 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.870 3.473 -5.762 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.026 3.153 -3.982 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.260 4.772 -4.609 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.618 3.466 -6.939 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.358 2.146 -6.055 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.453 3.230 -5.906 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.754 4.831 -6.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.871 4.187 -8.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.206 4.366 -8.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.883 2.814 -8.237 1.00 0.00 H new ATOM 103 N CYS A 8 -1.514 1.080 -3.973 1.00 0.00 N ATOM 104 CA CYS A 8 -0.781 -0.181 -4.286 1.00 0.00 C ATOM 105 C CYS A 8 -1.797 -1.224 -4.780 1.00 0.00 C ATOM 106 O CYS A 8 -2.974 -0.947 -4.891 1.00 0.00 O ATOM 107 CB CYS A 8 -0.012 -0.646 -3.014 1.00 0.00 C ATOM 108 SG CYS A 8 -0.466 -2.331 -2.489 1.00 0.00 S ATOM 0 H CYS A 8 -2.516 0.976 -3.812 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.044 -0.034 -5.075 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.060 -0.608 -3.209 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.213 0.050 -2.199 1.00 0.00 H new ATOM 113 N SER A 9 -1.360 -2.419 -5.070 1.00 0.00 N ATOM 114 CA SER A 9 -2.307 -3.462 -5.544 1.00 0.00 C ATOM 115 C SER A 9 -2.838 -4.218 -4.337 1.00 0.00 C ATOM 116 O SER A 9 -4.028 -4.294 -4.106 1.00 0.00 O ATOM 117 CB SER A 9 -1.574 -4.440 -6.455 1.00 0.00 C ATOM 118 OG SER A 9 -1.875 -4.139 -7.813 1.00 0.00 O ATOM 0 H SER A 9 -0.387 -2.716 -4.998 1.00 0.00 H new ATOM 0 HA SER A 9 -3.126 -2.996 -6.093 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.499 -4.375 -6.286 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.872 -5.463 -6.223 1.00 0.00 H new ATOM 0 HG SER A 9 -1.403 -4.766 -8.400 1.00 0.00 H new ATOM 124 N ARG A 10 -1.953 -4.759 -3.561 1.00 0.00 N ATOM 125 CA ARG A 10 -2.368 -5.509 -2.344 1.00 0.00 C ATOM 126 C ARG A 10 -1.242 -6.449 -1.910 1.00 0.00 C ATOM 127 O ARG A 10 -1.054 -7.510 -2.471 1.00 0.00 O ATOM 128 CB ARG A 10 -3.622 -6.332 -2.642 1.00 0.00 C ATOM 129 CG ARG A 10 -3.507 -6.958 -4.032 1.00 0.00 C ATOM 130 CD ARG A 10 -3.974 -8.413 -3.978 1.00 0.00 C ATOM 131 NE ARG A 10 -2.940 -9.243 -3.297 1.00 0.00 N ATOM 132 CZ ARG A 10 -3.239 -10.438 -2.862 1.00 0.00 C ATOM 133 NH1 ARG A 10 -4.448 -10.910 -3.016 1.00 0.00 N ATOM 134 NH2 ARG A 10 -2.330 -11.161 -2.270 1.00 0.00 N ATOM 0 H ARG A 10 -0.946 -4.716 -3.716 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.582 -4.798 -1.546 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.745 -7.112 -1.890 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.507 -5.697 -2.590 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.111 -6.398 -4.746 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.475 -6.909 -4.380 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.921 -8.482 -3.443 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.149 -8.787 -4.987 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.996 -8.877 -3.170 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.161 -10.345 -3.477 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.678 -11.843 -2.675 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.387 -10.794 -2.147 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.562 -12.094 -1.930 1.00 0.00 H new ATOM 148 N LEU A 11 -0.497 -6.060 -0.914 1.00 0.00 N ATOM 149 CA LEU A 11 0.619 -6.920 -0.422 1.00 0.00 C ATOM 150 C LEU A 11 1.737 -6.964 -1.464 1.00 0.00 C ATOM 151 O LEU A 11 2.194 -8.020 -1.854 1.00 0.00 O ATOM 152 CB LEU A 11 0.101 -8.338 -0.160 1.00 0.00 C ATOM 153 CG LEU A 11 -0.082 -8.544 1.343 1.00 0.00 C ATOM 154 CD1 LEU A 11 -1.567 -8.430 1.696 1.00 0.00 C ATOM 155 CD2 LEU A 11 0.427 -9.933 1.733 1.00 0.00 C ATOM 0 H LEU A 11 -0.613 -5.178 -0.415 1.00 0.00 H new ATOM 0 HA LEU A 11 1.011 -6.503 0.506 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.846 -8.492 -0.677 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.803 -9.072 -0.556 1.00 0.00 H new ATOM 0 HG LEU A 11 0.481 -7.784 1.885 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.698 -8.577 2.768 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.932 -7.441 1.418 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.129 -9.190 1.154 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.297 -10.080 2.805 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.137 -10.692 1.191 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.484 -10.017 1.481 1.00 0.00 H new ATOM 167 N MET A 12 2.186 -5.824 -1.910 1.00 0.00 N ATOM 168 CA MET A 12 3.280 -5.796 -2.920 1.00 0.00 C ATOM 169 C MET A 12 4.581 -5.353 -2.244 1.00 0.00 C ATOM 170 O MET A 12 5.642 -5.385 -2.836 1.00 0.00 O ATOM 171 CB MET A 12 2.924 -4.811 -4.036 1.00 0.00 C ATOM 172 CG MET A 12 2.155 -5.541 -5.137 1.00 0.00 C ATOM 173 SD MET A 12 2.805 -5.047 -6.753 1.00 0.00 S ATOM 174 CE MET A 12 4.240 -6.149 -6.764 1.00 0.00 C ATOM 0 H MET A 12 1.842 -4.909 -1.618 1.00 0.00 H new ATOM 0 HA MET A 12 3.408 -6.791 -3.345 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.321 -3.995 -3.637 1.00 0.00 H new ATOM 0 HB3 MET A 12 3.831 -4.366 -4.445 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.250 -6.619 -5.009 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.093 -5.305 -5.072 1.00 0.00 H new ATOM 0 HE1 MET A 12 4.798 -6.010 -7.690 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.883 -5.918 -5.914 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.905 -7.184 -6.695 1.00 0.00 H new ATOM 184 N TYR A 13 4.507 -4.940 -1.007 1.00 0.00 N ATOM 185 CA TYR A 13 5.737 -4.496 -0.293 1.00 0.00 C ATOM 186 C TYR A 13 6.440 -3.413 -1.114 1.00 0.00 C ATOM 187 O TYR A 13 7.622 -3.497 -1.387 1.00 0.00 O ATOM 188 CB TYR A 13 6.672 -5.692 -0.102 1.00 0.00 C ATOM 189 CG TYR A 13 6.113 -6.595 0.967 1.00 0.00 C ATOM 190 CD1 TYR A 13 5.969 -6.122 2.276 1.00 0.00 C ATOM 191 CD2 TYR A 13 5.737 -7.907 0.651 1.00 0.00 C ATOM 192 CE1 TYR A 13 5.450 -6.959 3.269 1.00 0.00 C ATOM 193 CE2 TYR A 13 5.216 -8.743 1.645 1.00 0.00 C ATOM 194 CZ TYR A 13 5.073 -8.269 2.955 1.00 0.00 C ATOM 195 OH TYR A 13 4.559 -9.096 3.935 1.00 0.00 O ATOM 0 H TYR A 13 3.647 -4.891 -0.461 1.00 0.00 H new ATOM 0 HA TYR A 13 5.469 -4.089 0.682 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.777 -6.240 -1.039 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.667 -5.349 0.180 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.259 -5.110 2.520 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.849 -8.273 -0.359 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.340 -6.594 4.279 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.924 -9.754 1.402 1.00 0.00 H new ATOM 0 HH TYR A 13 4.348 -9.971 3.547 1.00 0.00 H new ATOM 205 N ASP A 14 5.722 -2.396 -1.508 1.00 0.00 N ATOM 206 CA ASP A 14 6.344 -1.306 -2.309 1.00 0.00 C ATOM 207 C ASP A 14 6.557 -0.078 -1.421 1.00 0.00 C ATOM 208 O ASP A 14 7.275 0.835 -1.775 1.00 0.00 O ATOM 209 CB ASP A 14 5.417 -0.936 -3.467 1.00 0.00 C ATOM 210 CG ASP A 14 4.877 -2.207 -4.119 1.00 0.00 C ATOM 211 OD1 ASP A 14 5.680 -3.049 -4.486 1.00 0.00 O ATOM 212 OD2 ASP A 14 3.667 -2.319 -4.240 1.00 0.00 O ATOM 0 H ASP A 14 4.729 -2.274 -1.308 1.00 0.00 H new ATOM 0 HA ASP A 14 7.303 -1.645 -2.700 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.592 -0.323 -3.104 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.957 -0.340 -4.202 1.00 0.00 H new ATOM 217 N CYS A 15 5.938 -0.047 -0.273 1.00 0.00 N ATOM 218 CA CYS A 15 6.108 1.124 0.630 1.00 0.00 C ATOM 219 C CYS A 15 7.532 1.172 1.141 1.00 0.00 C ATOM 220 O CYS A 15 8.053 0.234 1.710 1.00 0.00 O ATOM 221 CB CYS A 15 5.138 1.030 1.805 1.00 0.00 C ATOM 222 SG CYS A 15 3.540 0.419 1.218 1.00 0.00 S ATOM 0 H CYS A 15 5.323 -0.781 0.078 1.00 0.00 H new ATOM 0 HA CYS A 15 5.895 2.035 0.071 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.537 0.362 2.568 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.017 2.008 2.270 1.00 0.00 H new ATOM 227 N CYS A 16 8.154 2.279 0.919 1.00 0.00 N ATOM 228 CA CYS A 16 9.552 2.477 1.346 1.00 0.00 C ATOM 229 C CYS A 16 9.689 2.325 2.868 1.00 0.00 C ATOM 230 O CYS A 16 10.785 2.290 3.392 1.00 0.00 O ATOM 231 CB CYS A 16 9.957 3.887 0.939 1.00 0.00 C ATOM 232 SG CYS A 16 11.628 3.852 0.259 1.00 0.00 S ATOM 0 H CYS A 16 7.740 3.081 0.444 1.00 0.00 H new ATOM 0 HA CYS A 16 10.192 1.729 0.877 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.259 4.280 0.200 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.916 4.553 1.801 1.00 0.00 H new ATOM 237 N THR A 17 8.602 2.251 3.589 1.00 0.00 N ATOM 238 CA THR A 17 8.718 2.123 5.071 1.00 0.00 C ATOM 239 C THR A 17 7.797 1.020 5.603 1.00 0.00 C ATOM 240 O THR A 17 7.729 0.786 6.791 1.00 0.00 O ATOM 241 CB THR A 17 8.339 3.455 5.722 1.00 0.00 C ATOM 242 OG1 THR A 17 6.976 3.740 5.448 1.00 0.00 O ATOM 243 CG2 THR A 17 9.222 4.568 5.158 1.00 0.00 C ATOM 0 H THR A 17 7.650 2.273 3.222 1.00 0.00 H new ATOM 0 HA THR A 17 9.747 1.860 5.316 1.00 0.00 H new ATOM 0 HB THR A 17 8.486 3.391 6.800 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.730 4.592 5.865 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.952 5.517 5.622 1.00 0.00 H new ATOM 0 HG22 THR A 17 10.268 4.345 5.370 1.00 0.00 H new ATOM 0 HG23 THR A 17 9.077 4.637 4.080 1.00 0.00 H new ATOM 251 N GLY A 18 7.086 0.339 4.747 1.00 0.00 N ATOM 252 CA GLY A 18 6.182 -0.740 5.247 1.00 0.00 C ATOM 253 C GLY A 18 5.484 -1.436 4.077 1.00 0.00 C ATOM 254 O GLY A 18 6.048 -1.607 3.014 1.00 0.00 O ATOM 0 H GLY A 18 7.089 0.478 3.737 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.756 -1.467 5.821 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.439 -0.316 5.922 1.00 0.00 H new ATOM 258 N SER A 19 4.259 -1.846 4.271 1.00 0.00 N ATOM 259 CA SER A 19 3.516 -2.535 3.178 1.00 0.00 C ATOM 260 C SER A 19 2.261 -1.731 2.834 1.00 0.00 C ATOM 261 O SER A 19 2.078 -0.621 3.293 1.00 0.00 O ATOM 262 CB SER A 19 3.112 -3.936 3.637 1.00 0.00 C ATOM 263 OG SER A 19 3.551 -4.888 2.676 1.00 0.00 O ATOM 0 H SER A 19 3.740 -1.733 5.142 1.00 0.00 H new ATOM 0 HA SER A 19 4.154 -2.613 2.298 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.553 -4.154 4.610 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.030 -3.995 3.757 1.00 0.00 H new ATOM 0 HG SER A 19 4.483 -5.130 2.857 1.00 0.00 H new ATOM 269 N CYS A 20 1.398 -2.279 2.023 1.00 0.00 N ATOM 270 CA CYS A 20 0.161 -1.540 1.644 1.00 0.00 C ATOM 271 C CYS A 20 -0.785 -1.448 2.840 1.00 0.00 C ATOM 272 O CYS A 20 -0.934 -2.382 3.605 1.00 0.00 O ATOM 273 CB CYS A 20 -0.556 -2.280 0.513 1.00 0.00 C ATOM 274 SG CYS A 20 0.609 -2.664 -0.813 1.00 0.00 S ATOM 0 H CYS A 20 1.496 -3.205 1.607 1.00 0.00 H new ATOM 0 HA CYS A 20 0.442 -0.538 1.319 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.001 -3.199 0.894 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.371 -1.668 0.126 1.00 0.00 H new ATOM 279 N ARG A 21 -1.448 -0.336 2.988 1.00 0.00 N ATOM 280 CA ARG A 21 -2.409 -0.180 4.108 1.00 0.00 C ATOM 281 C ARG A 21 -3.760 0.219 3.530 1.00 0.00 C ATOM 282 O ARG A 21 -3.874 1.179 2.793 1.00 0.00 O ATOM 283 CB ARG A 21 -1.925 0.905 5.063 1.00 0.00 C ATOM 284 CG ARG A 21 -2.375 0.567 6.483 1.00 0.00 C ATOM 285 CD ARG A 21 -3.128 1.757 7.079 1.00 0.00 C ATOM 286 NE ARG A 21 -3.399 1.502 8.522 1.00 0.00 N ATOM 287 CZ ARG A 21 -3.752 2.484 9.307 1.00 0.00 C ATOM 288 NH1 ARG A 21 -3.864 3.697 8.832 1.00 0.00 N ATOM 289 NH2 ARG A 21 -3.992 2.254 10.568 1.00 0.00 N ATOM 0 H ARG A 21 -1.363 0.475 2.376 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.493 -1.118 4.656 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.839 0.983 5.023 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.325 1.874 4.764 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.017 -0.314 6.472 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.511 0.324 7.101 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.540 2.668 6.964 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.065 1.913 6.544 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.309 0.558 8.897 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.675 3.878 7.846 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.140 4.462 9.447 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.904 1.308 10.940 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.268 3.020 11.183 1.00 0.00 H new ATOM 303 N SER A 22 -4.778 -0.518 3.846 1.00 0.00 N ATOM 304 CA SER A 22 -6.128 -0.195 3.306 1.00 0.00 C ATOM 305 C SER A 22 -6.063 -0.126 1.774 1.00 0.00 C ATOM 306 O SER A 22 -6.933 0.426 1.133 1.00 0.00 O ATOM 307 CB SER A 22 -6.590 1.153 3.859 1.00 0.00 C ATOM 308 OG SER A 22 -5.927 2.201 3.161 1.00 0.00 O ATOM 0 H SER A 22 -4.739 -1.334 4.457 1.00 0.00 H new ATOM 0 HA SER A 22 -6.834 -0.970 3.605 1.00 0.00 H new ATOM 0 HB2 SER A 22 -7.670 1.253 3.748 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.372 1.216 4.925 1.00 0.00 H new ATOM 0 HG SER A 22 -5.125 1.847 2.724 1.00 0.00 H new ATOM 314 N GLY A 23 -5.037 -0.683 1.184 1.00 0.00 N ATOM 315 CA GLY A 23 -4.919 -0.649 -0.305 1.00 0.00 C ATOM 316 C GLY A 23 -3.760 0.262 -0.715 1.00 0.00 C ATOM 317 O GLY A 23 -2.961 -0.081 -1.564 1.00 0.00 O ATOM 0 H GLY A 23 -4.276 -1.160 1.668 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.755 -1.656 -0.689 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.849 -0.289 -0.744 1.00 0.00 H new ATOM 321 N LYS A 24 -3.666 1.421 -0.126 1.00 0.00 N ATOM 322 CA LYS A 24 -2.563 2.352 -0.490 1.00 0.00 C ATOM 323 C LYS A 24 -1.382 2.150 0.459 1.00 0.00 C ATOM 324 O LYS A 24 -1.519 1.582 1.522 1.00 0.00 O ATOM 325 CB LYS A 24 -3.054 3.797 -0.385 1.00 0.00 C ATOM 326 CG LYS A 24 -4.358 3.956 -1.168 1.00 0.00 C ATOM 327 CD LYS A 24 -5.377 4.704 -0.308 1.00 0.00 C ATOM 328 CE LYS A 24 -6.790 4.332 -0.755 1.00 0.00 C ATOM 329 NZ LYS A 24 -7.783 5.102 0.049 1.00 0.00 N ATOM 0 H LYS A 24 -4.305 1.764 0.591 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.246 2.147 -1.513 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.211 4.063 0.660 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.298 4.478 -0.777 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.175 4.502 -2.093 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.749 2.978 -1.447 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.238 4.451 0.743 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.226 5.780 -0.399 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.917 4.550 -1.815 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.954 3.262 -0.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.745 4.850 -0.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.666 4.873 1.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.631 6.121 -0.094 1.00 0.00 H new ATOM 343 N CYS A 25 -0.220 2.610 0.082 1.00 0.00 N ATOM 344 CA CYS A 25 0.968 2.438 0.963 1.00 0.00 C ATOM 345 C CYS A 25 0.766 3.226 2.258 1.00 0.00 C ATOM 346 O CYS A 25 -0.169 3.993 2.383 1.00 0.00 O ATOM 347 CB CYS A 25 2.216 2.950 0.243 1.00 0.00 C ATOM 348 SG CYS A 25 3.147 1.545 -0.411 1.00 0.00 S ATOM 0 H CYS A 25 -0.043 3.097 -0.797 1.00 0.00 H new ATOM 0 HA CYS A 25 1.093 1.381 1.199 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.933 3.622 -0.567 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.837 3.524 0.931 1.00 0.00 H new