USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=6 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+ -122:sc= 0.104 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -66:sc= 0.732 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.469 2.648 -4.470 1.00 0.00 N ATOM 2 CA CYS A 1 10.444 2.434 -3.409 1.00 0.00 C ATOM 3 C CYS A 1 9.462 3.607 -3.403 1.00 0.00 C ATOM 4 O CYS A 1 9.523 4.484 -4.242 1.00 0.00 O ATOM 5 CB CYS A 1 11.137 2.314 -2.043 1.00 0.00 C ATOM 6 SG CYS A 1 11.551 3.955 -1.389 1.00 0.00 S ATOM 0 H1 CYS A 1 11.453 1.848 -5.135 1.00 0.00 H new ATOM 0 H2 CYS A 1 11.259 3.528 -4.983 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.411 2.717 -4.034 1.00 0.00 H new ATOM 0 HA CYS A 1 9.895 1.514 -3.609 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.485 1.792 -1.343 1.00 0.00 H new ATOM 0 HB3 CYS A 1 12.043 1.716 -2.140 1.00 0.00 H new ATOM 13 N LYS A 2 8.552 3.626 -2.469 1.00 0.00 N ATOM 14 CA LYS A 2 7.566 4.736 -2.424 1.00 0.00 C ATOM 15 C LYS A 2 7.188 5.058 -0.977 1.00 0.00 C ATOM 16 O LYS A 2 7.468 4.307 -0.067 1.00 0.00 O ATOM 17 CB LYS A 2 6.316 4.315 -3.185 1.00 0.00 C ATOM 18 CG LYS A 2 6.455 4.756 -4.639 1.00 0.00 C ATOM 19 CD LYS A 2 5.217 5.548 -5.060 1.00 0.00 C ATOM 20 CE LYS A 2 4.465 4.775 -6.142 1.00 0.00 C ATOM 21 NZ LYS A 2 3.548 5.700 -6.867 1.00 0.00 N ATOM 0 H LYS A 2 8.450 2.922 -1.738 1.00 0.00 H new ATOM 0 HA LYS A 2 8.007 5.624 -2.878 1.00 0.00 H new ATOM 0 HB2 LYS A 2 6.186 3.234 -3.129 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.431 4.766 -2.736 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.348 5.369 -4.759 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.577 3.885 -5.283 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.569 5.715 -4.200 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.509 6.529 -5.435 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.171 4.325 -6.840 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.897 3.960 -5.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.036 5.174 -7.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.866 6.109 -6.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.101 6.463 -7.307 1.00 0.00 H new ATOM 35 N GLY A 3 6.534 6.167 -0.766 1.00 0.00 N ATOM 36 CA GLY A 3 6.117 6.537 0.615 1.00 0.00 C ATOM 37 C GLY A 3 4.634 6.205 0.782 1.00 0.00 C ATOM 38 O GLY A 3 4.031 5.594 -0.077 1.00 0.00 O ATOM 0 H GLY A 3 6.270 6.834 -1.492 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.712 5.992 1.348 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.289 7.599 0.790 1.00 0.00 H new ATOM 42 N LYS A 4 4.032 6.597 1.873 1.00 0.00 N ATOM 43 CA LYS A 4 2.596 6.290 2.067 1.00 0.00 C ATOM 44 C LYS A 4 1.787 6.910 0.925 1.00 0.00 C ATOM 45 O LYS A 4 2.233 7.818 0.252 1.00 0.00 O ATOM 46 CB LYS A 4 2.144 6.844 3.426 1.00 0.00 C ATOM 47 CG LYS A 4 1.437 8.190 3.260 1.00 0.00 C ATOM 48 CD LYS A 4 0.934 8.682 4.619 1.00 0.00 C ATOM 49 CE LYS A 4 -0.481 9.245 4.468 1.00 0.00 C ATOM 50 NZ LYS A 4 -0.657 10.401 5.392 1.00 0.00 N ATOM 0 H LYS A 4 4.475 7.114 2.632 1.00 0.00 H new ATOM 0 HA LYS A 4 2.434 5.212 2.058 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.473 6.133 3.908 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.008 6.961 4.081 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.122 8.920 2.829 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.601 8.089 2.567 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.936 7.862 5.337 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.602 9.450 5.010 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.651 9.560 3.438 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.217 8.472 4.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.619 10.784 5.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.512 10.087 6.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.037 11.140 5.159 1.00 0.00 H new ATOM 64 N GLY A 5 0.602 6.424 0.711 1.00 0.00 N ATOM 65 CA GLY A 5 -0.246 6.976 -0.383 1.00 0.00 C ATOM 66 C GLY A 5 0.121 6.302 -1.703 1.00 0.00 C ATOM 67 O GLY A 5 -0.597 6.397 -2.679 1.00 0.00 O ATOM 0 H GLY A 5 0.179 5.666 1.246 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.300 6.811 -0.159 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.102 8.054 -0.461 1.00 0.00 H new ATOM 71 N ALA A 6 1.230 5.618 -1.741 1.00 0.00 N ATOM 72 CA ALA A 6 1.638 4.932 -2.996 1.00 0.00 C ATOM 73 C ALA A 6 0.747 3.712 -3.207 1.00 0.00 C ATOM 74 O ALA A 6 1.225 2.595 -3.238 1.00 0.00 O ATOM 75 CB ALA A 6 3.095 4.487 -2.882 1.00 0.00 C ATOM 0 H ALA A 6 1.871 5.505 -0.956 1.00 0.00 H new ATOM 0 HA ALA A 6 1.535 5.614 -3.840 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.395 3.984 -3.801 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.730 5.358 -2.721 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.201 3.801 -2.042 1.00 0.00 H new ATOM 81 N LYS A 7 -0.543 3.931 -3.336 1.00 0.00 N ATOM 82 CA LYS A 7 -1.519 2.818 -3.537 1.00 0.00 C ATOM 83 C LYS A 7 -0.835 1.546 -4.011 1.00 0.00 C ATOM 84 O LYS A 7 -0.036 1.551 -4.925 1.00 0.00 O ATOM 85 CB LYS A 7 -2.559 3.252 -4.558 1.00 0.00 C ATOM 86 CG LYS A 7 -3.673 3.963 -3.809 1.00 0.00 C ATOM 87 CD LYS A 7 -4.277 5.060 -4.687 1.00 0.00 C ATOM 88 CE LYS A 7 -3.566 6.387 -4.418 1.00 0.00 C ATOM 89 NZ LYS A 7 -4.169 7.451 -5.270 1.00 0.00 N ATOM 0 H LYS A 7 -0.966 4.859 -3.309 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.992 2.600 -2.580 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.113 3.915 -5.300 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.950 2.389 -5.096 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.445 3.248 -3.524 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.284 4.396 -2.888 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.180 4.791 -5.739 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.343 5.159 -4.480 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.656 6.654 -3.365 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.502 6.293 -4.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.687 8.355 -5.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.061 7.196 -6.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.180 7.546 -5.044 1.00 0.00 H new ATOM 103 N CYS A 8 -1.149 0.456 -3.379 1.00 0.00 N ATOM 104 CA CYS A 8 -0.524 -0.836 -3.770 1.00 0.00 C ATOM 105 C CYS A 8 -1.647 -1.803 -4.175 1.00 0.00 C ATOM 106 O CYS A 8 -2.809 -1.452 -4.146 1.00 0.00 O ATOM 107 CB CYS A 8 0.313 -1.359 -2.570 1.00 0.00 C ATOM 108 SG CYS A 8 -0.198 -3.019 -2.023 1.00 0.00 S ATOM 0 H CYS A 8 -1.813 0.401 -2.606 1.00 0.00 H new ATOM 0 HA CYS A 8 0.150 -0.729 -4.620 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.366 -1.382 -2.850 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.220 -0.662 -1.737 1.00 0.00 H new ATOM 113 N SER A 9 -1.322 -3.011 -4.542 1.00 0.00 N ATOM 114 CA SER A 9 -2.392 -3.971 -4.930 1.00 0.00 C ATOM 115 C SER A 9 -2.819 -4.754 -3.696 1.00 0.00 C ATOM 116 O SER A 9 -3.965 -4.728 -3.295 1.00 0.00 O ATOM 117 CB SER A 9 -1.866 -4.933 -5.995 1.00 0.00 C ATOM 118 OG SER A 9 -2.805 -5.009 -7.059 1.00 0.00 O ATOM 0 H SER A 9 -0.370 -3.373 -4.590 1.00 0.00 H new ATOM 0 HA SER A 9 -3.244 -3.427 -5.338 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.902 -4.589 -6.369 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.707 -5.921 -5.563 1.00 0.00 H new ATOM 0 HG SER A 9 -2.472 -5.623 -7.746 1.00 0.00 H new ATOM 124 N ARG A 10 -1.900 -5.433 -3.084 1.00 0.00 N ATOM 125 CA ARG A 10 -2.241 -6.211 -1.857 1.00 0.00 C ATOM 126 C ARG A 10 -1.019 -6.990 -1.349 1.00 0.00 C ATOM 127 O ARG A 10 -1.165 -7.985 -0.669 1.00 0.00 O ATOM 128 CB ARG A 10 -3.363 -7.204 -2.179 1.00 0.00 C ATOM 129 CG ARG A 10 -2.847 -8.258 -3.163 1.00 0.00 C ATOM 130 CD ARG A 10 -4.023 -8.886 -3.913 1.00 0.00 C ATOM 131 NE ARG A 10 -4.717 -9.865 -3.027 1.00 0.00 N ATOM 132 CZ ARG A 10 -5.912 -10.298 -3.332 1.00 0.00 C ATOM 133 NH1 ARG A 10 -6.512 -9.863 -4.408 1.00 0.00 N ATOM 134 NH2 ARG A 10 -6.509 -11.164 -2.561 1.00 0.00 N ATOM 0 H ARG A 10 -0.924 -5.487 -3.376 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.563 -5.513 -1.084 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.711 -7.685 -1.265 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.216 -6.678 -2.607 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.155 -7.801 -3.870 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.292 -9.028 -2.627 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.720 -8.111 -4.231 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.668 -9.385 -4.815 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.257 -10.198 -2.180 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.048 -9.184 -5.012 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.445 -10.202 -4.644 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.043 -11.504 -1.719 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.442 -11.502 -2.800 1.00 0.00 H new ATOM 148 N LEU A 11 0.176 -6.549 -1.653 1.00 0.00 N ATOM 149 CA LEU A 11 1.385 -7.278 -1.162 1.00 0.00 C ATOM 150 C LEU A 11 2.618 -6.898 -1.990 1.00 0.00 C ATOM 151 O LEU A 11 3.736 -7.118 -1.570 1.00 0.00 O ATOM 152 CB LEU A 11 1.164 -8.784 -1.277 1.00 0.00 C ATOM 153 CG LEU A 11 0.964 -9.361 0.120 1.00 0.00 C ATOM 154 CD1 LEU A 11 -0.207 -10.341 0.102 1.00 0.00 C ATOM 155 CD2 LEU A 11 2.236 -10.085 0.561 1.00 0.00 C ATOM 0 H LEU A 11 0.366 -5.720 -2.217 1.00 0.00 H new ATOM 0 HA LEU A 11 1.550 -7.001 -0.121 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.293 -8.991 -1.899 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.020 -9.255 -1.761 1.00 0.00 H new ATOM 0 HG LEU A 11 0.749 -8.554 0.820 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.351 -10.754 1.100 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.113 -9.820 -0.209 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.006 -11.149 -0.598 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.092 -10.497 1.560 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.455 -10.893 -0.137 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.069 -9.382 0.575 1.00 0.00 H new ATOM 167 N MET A 12 2.425 -6.344 -3.161 1.00 0.00 N ATOM 168 CA MET A 12 3.596 -5.966 -4.015 1.00 0.00 C ATOM 169 C MET A 12 4.716 -5.397 -3.136 1.00 0.00 C ATOM 170 O MET A 12 5.884 -5.528 -3.441 1.00 0.00 O ATOM 171 CB MET A 12 3.164 -4.913 -5.041 1.00 0.00 C ATOM 172 CG MET A 12 2.508 -5.607 -6.237 1.00 0.00 C ATOM 173 SD MET A 12 3.644 -5.588 -7.646 1.00 0.00 S ATOM 174 CE MET A 12 3.994 -7.363 -7.681 1.00 0.00 C ATOM 0 H MET A 12 1.511 -6.137 -3.563 1.00 0.00 H new ATOM 0 HA MET A 12 3.962 -6.851 -4.535 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.465 -4.211 -4.586 1.00 0.00 H new ATOM 0 HB3 MET A 12 4.027 -4.335 -5.371 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.250 -6.634 -5.978 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.579 -5.101 -6.499 1.00 0.00 H new ATOM 0 HE1 MET A 12 4.689 -7.581 -8.492 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.437 -7.665 -6.732 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.067 -7.914 -7.840 1.00 0.00 H new ATOM 184 N TYR A 13 4.365 -4.780 -2.042 1.00 0.00 N ATOM 185 CA TYR A 13 5.402 -4.216 -1.129 1.00 0.00 C ATOM 186 C TYR A 13 6.176 -3.096 -1.830 1.00 0.00 C ATOM 187 O TYR A 13 7.372 -3.183 -2.021 1.00 0.00 O ATOM 188 CB TYR A 13 6.373 -5.323 -0.715 1.00 0.00 C ATOM 189 CG TYR A 13 5.959 -5.873 0.627 1.00 0.00 C ATOM 190 CD1 TYR A 13 6.066 -5.076 1.771 1.00 0.00 C ATOM 191 CD2 TYR A 13 5.466 -7.179 0.726 1.00 0.00 C ATOM 192 CE1 TYR A 13 5.680 -5.582 3.015 1.00 0.00 C ATOM 193 CE2 TYR A 13 5.080 -7.688 1.970 1.00 0.00 C ATOM 194 CZ TYR A 13 5.187 -6.889 3.115 1.00 0.00 C ATOM 195 OH TYR A 13 4.803 -7.389 4.343 1.00 0.00 O ATOM 0 H TYR A 13 3.401 -4.641 -1.739 1.00 0.00 H new ATOM 0 HA TYR A 13 4.910 -3.807 -0.246 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.376 -6.118 -1.461 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.389 -4.931 -0.663 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.447 -4.069 1.693 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.384 -7.794 -0.158 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.762 -4.966 3.898 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.700 -8.696 2.048 1.00 0.00 H new ATOM 0 HH TYR A 13 4.484 -8.309 4.236 1.00 0.00 H new ATOM 205 N ASP A 14 5.510 -2.037 -2.200 1.00 0.00 N ATOM 206 CA ASP A 14 6.222 -0.912 -2.868 1.00 0.00 C ATOM 207 C ASP A 14 6.503 0.181 -1.837 1.00 0.00 C ATOM 208 O ASP A 14 7.308 1.063 -2.056 1.00 0.00 O ATOM 209 CB ASP A 14 5.354 -0.339 -3.985 1.00 0.00 C ATOM 210 CG ASP A 14 4.610 -1.475 -4.692 1.00 0.00 C ATOM 211 OD1 ASP A 14 3.611 -1.924 -4.157 1.00 0.00 O ATOM 212 OD2 ASP A 14 5.054 -1.875 -5.755 1.00 0.00 O ATOM 0 H ASP A 14 4.507 -1.902 -2.069 1.00 0.00 H new ATOM 0 HA ASP A 14 7.158 -1.276 -3.292 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.641 0.376 -3.575 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.974 0.203 -4.699 1.00 0.00 H new ATOM 217 N CYS A 15 5.851 0.119 -0.708 1.00 0.00 N ATOM 218 CA CYS A 15 6.090 1.150 0.342 1.00 0.00 C ATOM 219 C CYS A 15 7.519 1.031 0.826 1.00 0.00 C ATOM 220 O CYS A 15 7.977 -0.014 1.245 1.00 0.00 O ATOM 221 CB CYS A 15 5.135 0.955 1.524 1.00 0.00 C ATOM 222 SG CYS A 15 3.521 0.372 0.940 1.00 0.00 S ATOM 0 H CYS A 15 5.166 -0.598 -0.468 1.00 0.00 H new ATOM 0 HA CYS A 15 5.913 2.138 -0.084 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.557 0.236 2.226 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.016 1.895 2.063 1.00 0.00 H new ATOM 227 N CYS A 16 8.219 2.110 0.758 1.00 0.00 N ATOM 228 CA CYS A 16 9.629 2.124 1.191 1.00 0.00 C ATOM 229 C CYS A 16 9.758 1.518 2.592 1.00 0.00 C ATOM 230 O CYS A 16 10.543 0.617 2.816 1.00 0.00 O ATOM 231 CB CYS A 16 10.104 3.570 1.201 1.00 0.00 C ATOM 232 SG CYS A 16 11.800 3.629 0.587 1.00 0.00 S ATOM 0 H CYS A 16 7.868 3.004 0.413 1.00 0.00 H new ATOM 0 HA CYS A 16 10.238 1.531 0.508 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.455 4.185 0.577 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.054 3.977 2.211 1.00 0.00 H new ATOM 237 N THR A 17 8.998 1.998 3.538 1.00 0.00 N ATOM 238 CA THR A 17 9.087 1.440 4.917 1.00 0.00 C ATOM 239 C THR A 17 7.680 1.229 5.478 1.00 0.00 C ATOM 240 O THR A 17 7.318 1.784 6.496 1.00 0.00 O ATOM 241 CB THR A 17 9.850 2.417 5.816 1.00 0.00 C ATOM 242 OG1 THR A 17 9.840 1.933 7.152 1.00 0.00 O ATOM 243 CG2 THR A 17 9.181 3.790 5.763 1.00 0.00 C ATOM 0 H THR A 17 8.321 2.751 3.416 1.00 0.00 H new ATOM 0 HA THR A 17 9.612 0.486 4.886 1.00 0.00 H new ATOM 0 HB THR A 17 10.879 2.505 5.468 1.00 0.00 H new ATOM 0 HG1 THR A 17 8.923 1.943 7.497 1.00 0.00 H new ATOM 0 HG21 THR A 17 9.725 4.485 6.403 1.00 0.00 H new ATOM 0 HG22 THR A 17 9.189 4.159 4.738 1.00 0.00 H new ATOM 0 HG23 THR A 17 8.151 3.707 6.110 1.00 0.00 H new ATOM 251 N GLY A 18 6.884 0.430 4.825 1.00 0.00 N ATOM 252 CA GLY A 18 5.501 0.186 5.322 1.00 0.00 C ATOM 253 C GLY A 18 4.818 -0.864 4.443 1.00 0.00 C ATOM 254 O GLY A 18 5.432 -1.458 3.577 1.00 0.00 O ATOM 0 H GLY A 18 7.131 -0.065 3.968 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.530 -0.155 6.357 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.930 1.114 5.308 1.00 0.00 H new ATOM 258 N SER A 19 3.553 -1.097 4.654 1.00 0.00 N ATOM 259 CA SER A 19 2.836 -2.108 3.829 1.00 0.00 C ATOM 260 C SER A 19 1.600 -1.467 3.193 1.00 0.00 C ATOM 261 O SER A 19 1.429 -0.264 3.221 1.00 0.00 O ATOM 262 CB SER A 19 2.401 -3.275 4.717 1.00 0.00 C ATOM 263 OG SER A 19 3.464 -3.613 5.601 1.00 0.00 O ATOM 0 H SER A 19 2.985 -0.631 5.362 1.00 0.00 H new ATOM 0 HA SER A 19 3.501 -2.473 3.046 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.512 -3.003 5.286 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.135 -4.135 4.103 1.00 0.00 H new ATOM 0 HG SER A 19 3.189 -4.359 6.173 1.00 0.00 H new ATOM 269 N CYS A 20 0.740 -2.261 2.616 1.00 0.00 N ATOM 270 CA CYS A 20 -0.482 -1.701 1.974 1.00 0.00 C ATOM 271 C CYS A 20 -1.596 -1.564 3.019 1.00 0.00 C ATOM 272 O CYS A 20 -2.129 -2.544 3.499 1.00 0.00 O ATOM 273 CB CYS A 20 -0.950 -2.648 0.867 1.00 0.00 C ATOM 274 SG CYS A 20 0.469 -3.166 -0.124 1.00 0.00 S ATOM 0 H CYS A 20 0.832 -3.275 2.562 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.253 -0.722 1.553 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.440 -3.519 1.302 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.686 -2.150 0.235 1.00 0.00 H new ATOM 279 N ARG A 21 -1.957 -0.360 3.369 1.00 0.00 N ATOM 280 CA ARG A 21 -3.040 -0.168 4.375 1.00 0.00 C ATOM 281 C ARG A 21 -4.236 0.505 3.701 1.00 0.00 C ATOM 282 O ARG A 21 -4.098 1.511 3.031 1.00 0.00 O ATOM 283 CB ARG A 21 -2.529 0.712 5.511 1.00 0.00 C ATOM 284 CG ARG A 21 -3.679 1.019 6.466 1.00 0.00 C ATOM 285 CD ARG A 21 -3.974 -0.211 7.329 1.00 0.00 C ATOM 286 NE ARG A 21 -5.296 -0.780 6.945 1.00 0.00 N ATOM 287 CZ ARG A 21 -5.636 -1.977 7.343 1.00 0.00 C ATOM 288 NH1 ARG A 21 -4.826 -2.673 8.095 1.00 0.00 N ATOM 289 NH2 ARG A 21 -6.791 -2.475 6.996 1.00 0.00 N ATOM 0 H ARG A 21 -1.549 0.500 3.002 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.344 -1.134 4.778 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.723 0.207 6.044 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.115 1.638 5.112 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.421 1.867 7.100 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.568 1.301 5.902 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.192 -0.958 7.196 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.977 0.063 8.384 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.937 -0.234 6.370 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.926 -2.282 8.373 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.094 -3.607 8.404 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.427 -1.930 6.415 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.057 -3.409 7.306 1.00 0.00 H new ATOM 303 N SER A 22 -5.411 -0.042 3.862 1.00 0.00 N ATOM 304 CA SER A 22 -6.609 0.568 3.219 1.00 0.00 C ATOM 305 C SER A 22 -6.379 0.651 1.709 1.00 0.00 C ATOM 306 O SER A 22 -6.973 1.461 1.024 1.00 0.00 O ATOM 307 CB SER A 22 -6.835 1.972 3.779 1.00 0.00 C ATOM 308 OG SER A 22 -8.175 2.083 4.240 1.00 0.00 O ATOM 0 H SER A 22 -5.592 -0.883 4.410 1.00 0.00 H new ATOM 0 HA SER A 22 -7.486 -0.045 3.425 1.00 0.00 H new ATOM 0 HB2 SER A 22 -6.140 2.167 4.596 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.640 2.719 3.009 1.00 0.00 H new ATOM 0 HG SER A 22 -8.323 2.982 4.602 1.00 0.00 H new ATOM 314 N GLY A 23 -5.518 -0.179 1.184 1.00 0.00 N ATOM 315 CA GLY A 23 -5.246 -0.148 -0.281 1.00 0.00 C ATOM 316 C GLY A 23 -4.167 0.895 -0.579 1.00 0.00 C ATOM 317 O GLY A 23 -3.666 0.987 -1.682 1.00 0.00 O ATOM 0 H GLY A 23 -4.991 -0.878 1.708 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.920 -1.131 -0.622 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.159 0.092 -0.826 1.00 0.00 H new ATOM 321 N LYS A 24 -3.811 1.684 0.396 1.00 0.00 N ATOM 322 CA LYS A 24 -2.770 2.723 0.173 1.00 0.00 C ATOM 323 C LYS A 24 -1.496 2.344 0.923 1.00 0.00 C ATOM 324 O LYS A 24 -1.538 1.762 1.990 1.00 0.00 O ATOM 325 CB LYS A 24 -3.278 4.070 0.685 1.00 0.00 C ATOM 326 CG LYS A 24 -4.599 4.401 -0.007 1.00 0.00 C ATOM 327 CD LYS A 24 -5.505 5.163 0.961 1.00 0.00 C ATOM 328 CE LYS A 24 -6.334 6.186 0.183 1.00 0.00 C ATOM 329 NZ LYS A 24 -6.409 7.455 0.959 1.00 0.00 N ATOM 0 H LYS A 24 -4.198 1.653 1.339 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.554 2.794 -0.893 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.418 4.033 1.765 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.543 4.850 0.485 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.415 5.001 -0.898 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.089 3.485 -0.336 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.162 4.468 1.484 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.904 5.666 1.719 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.883 6.369 -0.792 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.336 5.797 0.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.972 8.152 0.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.857 7.273 1.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.450 7.828 1.109 1.00 0.00 H new ATOM 343 N CYS A 25 -0.361 2.674 0.378 1.00 0.00 N ATOM 344 CA CYS A 25 0.917 2.338 1.063 1.00 0.00 C ATOM 345 C CYS A 25 0.894 2.915 2.478 1.00 0.00 C ATOM 346 O CYS A 25 0.060 3.736 2.804 1.00 0.00 O ATOM 347 CB CYS A 25 2.090 2.955 0.294 1.00 0.00 C ATOM 348 SG CYS A 25 3.023 1.651 -0.543 1.00 0.00 S ATOM 0 H CYS A 25 -0.262 3.162 -0.512 1.00 0.00 H new ATOM 0 HA CYS A 25 1.033 1.255 1.102 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.720 3.676 -0.435 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.741 3.499 0.979 1.00 0.00 H new