USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 177 hydrogens (1 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+ -117:sc= 0.13 (180deg=0.00521) 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 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= -0.0535 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 11.475 2.709 -4.656 1.00 0.00 N ATOM 2 CA CYS A 1 10.429 2.315 -3.670 1.00 0.00 C ATOM 3 C CYS A 1 9.259 3.296 -3.743 1.00 0.00 C ATOM 4 O CYS A 1 9.282 4.252 -4.494 1.00 0.00 O ATOM 5 CB CYS A 1 11.023 2.336 -2.260 1.00 0.00 C ATOM 6 SG CYS A 1 11.336 4.047 -1.751 1.00 0.00 S ATOM 0 H1 CYS A 1 11.587 1.955 -5.363 1.00 0.00 H new ATOM 0 H2 CYS A 1 11.191 3.590 -5.131 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.378 2.858 -4.163 1.00 0.00 H new ATOM 0 HA CYS A 1 10.075 1.311 -3.902 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.338 1.858 -1.560 1.00 0.00 H new ATOM 0 HB3 CYS A 1 11.951 1.765 -2.238 1.00 0.00 H new ATOM 13 N LYS A 2 8.230 3.064 -2.974 1.00 0.00 N ATOM 14 CA LYS A 2 7.057 3.978 -3.004 1.00 0.00 C ATOM 15 C LYS A 2 6.945 4.726 -1.672 1.00 0.00 C ATOM 16 O LYS A 2 7.695 4.483 -0.748 1.00 0.00 O ATOM 17 CB LYS A 2 5.786 3.161 -3.236 1.00 0.00 C ATOM 18 CG LYS A 2 5.683 2.792 -4.716 1.00 0.00 C ATOM 19 CD LYS A 2 5.150 3.990 -5.503 1.00 0.00 C ATOM 20 CE LYS A 2 5.920 4.124 -6.817 1.00 0.00 C ATOM 21 NZ LYS A 2 5.425 3.107 -7.787 1.00 0.00 N ATOM 0 H LYS A 2 8.153 2.280 -2.326 1.00 0.00 H new ATOM 0 HA LYS A 2 7.184 4.700 -3.811 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.804 2.258 -2.625 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.911 3.735 -2.931 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.661 2.498 -5.098 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.021 1.936 -4.843 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.087 3.862 -5.704 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.255 4.901 -4.914 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.791 5.126 -7.226 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.987 3.986 -6.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 5.948 3.197 -8.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.570 2.154 -7.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.411 3.259 -7.962 1.00 0.00 H new ATOM 35 N GLY A 3 6.006 5.629 -1.567 1.00 0.00 N ATOM 36 CA GLY A 3 5.841 6.390 -0.296 1.00 0.00 C ATOM 37 C GLY A 3 4.501 6.017 0.343 1.00 0.00 C ATOM 38 O GLY A 3 3.607 5.525 -0.317 1.00 0.00 O ATOM 0 H GLY A 3 5.347 5.872 -2.307 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.659 6.162 0.387 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.878 7.462 -0.492 1.00 0.00 H new ATOM 42 N LYS A 4 4.356 6.238 1.620 1.00 0.00 N ATOM 43 CA LYS A 4 3.076 5.886 2.290 1.00 0.00 C ATOM 44 C LYS A 4 1.904 6.511 1.541 1.00 0.00 C ATOM 45 O LYS A 4 2.050 7.467 0.806 1.00 0.00 O ATOM 46 CB LYS A 4 3.084 6.400 3.726 1.00 0.00 C ATOM 47 CG LYS A 4 2.565 5.305 4.654 1.00 0.00 C ATOM 48 CD LYS A 4 1.253 5.751 5.299 1.00 0.00 C ATOM 49 CE LYS A 4 1.544 6.438 6.633 1.00 0.00 C ATOM 50 NZ LYS A 4 0.295 6.486 7.446 1.00 0.00 N ATOM 0 H LYS A 4 5.067 6.646 2.226 1.00 0.00 H new ATOM 0 HA LYS A 4 2.969 4.801 2.290 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.094 6.690 4.015 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.460 7.290 3.810 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.410 4.383 4.093 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.305 5.088 5.425 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.723 6.434 4.635 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.602 4.891 5.456 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.322 5.897 7.172 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.919 7.447 6.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.490 6.953 8.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.434 7.020 6.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.043 5.518 7.620 1.00 0.00 H new ATOM 64 N GLY A 5 0.735 5.970 1.735 1.00 0.00 N ATOM 65 CA GLY A 5 -0.483 6.507 1.057 1.00 0.00 C ATOM 66 C GLY A 5 -0.245 6.674 -0.451 1.00 0.00 C ATOM 67 O GLY A 5 -0.999 7.348 -1.128 1.00 0.00 O ATOM 0 H GLY A 5 0.567 5.168 2.342 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.323 5.833 1.224 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.753 7.468 1.495 1.00 0.00 H new ATOM 71 N ALA A 6 0.781 6.072 -0.991 1.00 0.00 N ATOM 72 CA ALA A 6 1.041 6.206 -2.458 1.00 0.00 C ATOM 73 C ALA A 6 0.154 5.240 -3.257 1.00 0.00 C ATOM 74 O ALA A 6 0.473 4.881 -4.372 1.00 0.00 O ATOM 75 CB ALA A 6 2.512 5.906 -2.742 1.00 0.00 C ATOM 0 H ALA A 6 1.450 5.494 -0.483 1.00 0.00 H new ATOM 0 HA ALA A 6 0.806 7.225 -2.764 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.703 6.003 -3.811 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.139 6.610 -2.196 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.744 4.890 -2.423 1.00 0.00 H new ATOM 81 N LYS A 7 -0.950 4.820 -2.702 1.00 0.00 N ATOM 82 CA LYS A 7 -1.848 3.881 -3.420 1.00 0.00 C ATOM 83 C LYS A 7 -1.089 2.631 -3.850 1.00 0.00 C ATOM 84 O LYS A 7 0.108 2.649 -4.043 1.00 0.00 O ATOM 85 CB LYS A 7 -2.434 4.557 -4.649 1.00 0.00 C ATOM 86 CG LYS A 7 -3.945 4.421 -4.575 1.00 0.00 C ATOM 87 CD LYS A 7 -4.493 3.941 -5.921 1.00 0.00 C ATOM 88 CE LYS A 7 -5.196 2.592 -5.734 1.00 0.00 C ATOM 89 NZ LYS A 7 -6.345 2.488 -6.680 1.00 0.00 N ATOM 0 H LYS A 7 -1.268 5.092 -1.772 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.651 3.593 -2.741 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.146 5.608 -4.681 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.052 4.094 -5.559 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.217 3.716 -3.790 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.392 5.379 -4.312 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.191 4.674 -6.324 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.682 3.844 -6.642 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.493 1.777 -5.909 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.548 2.494 -4.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.820 1.572 -6.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.020 3.257 -6.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.998 2.563 -7.657 1.00 0.00 H new ATOM 103 N CYS A 8 -1.791 1.544 -4.016 1.00 0.00 N ATOM 104 CA CYS A 8 -1.123 0.288 -4.455 1.00 0.00 C ATOM 105 C CYS A 8 -2.021 -0.925 -4.194 1.00 0.00 C ATOM 106 O CYS A 8 -3.194 -0.797 -3.902 1.00 0.00 O ATOM 107 CB CYS A 8 0.199 0.117 -3.712 1.00 0.00 C ATOM 108 SG CYS A 8 0.036 0.563 -1.986 1.00 0.00 S ATOM 0 H CYS A 8 -2.797 1.472 -3.867 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.933 0.356 -5.526 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.533 -0.917 -3.793 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.964 0.737 -4.179 1.00 0.00 H new ATOM 113 N SER A 9 -1.473 -2.105 -4.313 1.00 0.00 N ATOM 114 CA SER A 9 -2.276 -3.338 -4.094 1.00 0.00 C ATOM 115 C SER A 9 -2.156 -3.775 -2.631 1.00 0.00 C ATOM 116 O SER A 9 -2.186 -2.960 -1.728 1.00 0.00 O ATOM 117 CB SER A 9 -1.741 -4.444 -5.008 1.00 0.00 C ATOM 118 OG SER A 9 -2.783 -5.365 -5.317 1.00 0.00 O ATOM 0 H SER A 9 -0.495 -2.266 -4.555 1.00 0.00 H new ATOM 0 HA SER A 9 -3.324 -3.144 -4.323 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.344 -4.009 -5.925 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.917 -4.964 -4.520 1.00 0.00 H new ATOM 0 HG SER A 9 -2.434 -6.069 -5.903 1.00 0.00 H new ATOM 124 N ARG A 10 -2.031 -5.052 -2.382 1.00 0.00 N ATOM 125 CA ARG A 10 -1.923 -5.530 -0.977 1.00 0.00 C ATOM 126 C ARG A 10 -0.849 -6.615 -0.882 1.00 0.00 C ATOM 127 O ARG A 10 -0.988 -7.689 -1.433 1.00 0.00 O ATOM 128 CB ARG A 10 -3.270 -6.104 -0.507 1.00 0.00 C ATOM 129 CG ARG A 10 -4.196 -6.354 -1.705 1.00 0.00 C ATOM 130 CD ARG A 10 -5.051 -7.594 -1.442 1.00 0.00 C ATOM 131 NE ARG A 10 -5.008 -8.484 -2.637 1.00 0.00 N ATOM 132 CZ ARG A 10 -5.433 -9.717 -2.552 1.00 0.00 C ATOM 133 NH1 ARG A 10 -5.916 -10.170 -1.425 1.00 0.00 N ATOM 134 NH2 ARG A 10 -5.375 -10.498 -3.595 1.00 0.00 N ATOM 0 H ARG A 10 -1.999 -5.783 -3.093 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.651 -4.689 -0.340 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.106 -7.036 0.034 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.744 -5.411 0.188 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.836 -5.487 -1.870 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.606 -6.492 -2.611 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.681 -8.125 -0.565 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -6.079 -7.302 -1.228 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.646 -8.130 -3.523 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.962 -9.561 -0.608 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.247 -11.133 -1.362 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.998 -10.146 -4.475 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.706 -11.461 -3.530 1.00 0.00 H new ATOM 148 N LEU A 11 0.211 -6.330 -0.175 1.00 0.00 N ATOM 149 CA LEU A 11 1.317 -7.317 -0.003 1.00 0.00 C ATOM 150 C LEU A 11 2.317 -7.206 -1.155 1.00 0.00 C ATOM 151 O LEU A 11 3.243 -7.987 -1.260 1.00 0.00 O ATOM 152 CB LEU A 11 0.753 -8.735 0.062 1.00 0.00 C ATOM 153 CG LEU A 11 1.539 -9.538 1.096 1.00 0.00 C ATOM 154 CD1 LEU A 11 0.571 -10.276 2.023 1.00 0.00 C ATOM 155 CD2 LEU A 11 2.436 -10.548 0.378 1.00 0.00 C ATOM 0 H LEU A 11 0.360 -5.439 0.299 1.00 0.00 H new ATOM 0 HA LEU A 11 1.834 -7.097 0.931 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.303 -8.708 0.331 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.821 -9.212 -0.916 1.00 0.00 H new ATOM 0 HG LEU A 11 2.154 -8.862 1.689 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.136 -10.848 2.759 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.065 -9.554 2.535 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.049 -10.953 1.436 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.998 -11.123 1.114 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.820 -11.223 -0.216 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.129 -10.019 -0.276 1.00 0.00 H new ATOM 167 N MET A 12 2.160 -6.232 -2.008 1.00 0.00 N ATOM 168 CA MET A 12 3.125 -6.075 -3.130 1.00 0.00 C ATOM 169 C MET A 12 4.487 -5.698 -2.545 1.00 0.00 C ATOM 170 O MET A 12 5.526 -6.025 -3.086 1.00 0.00 O ATOM 171 CB MET A 12 2.648 -4.966 -4.068 1.00 0.00 C ATOM 172 CG MET A 12 1.856 -5.580 -5.225 1.00 0.00 C ATOM 173 SD MET A 12 2.865 -5.551 -6.727 1.00 0.00 S ATOM 174 CE MET A 12 2.999 -7.341 -6.943 1.00 0.00 C ATOM 0 H MET A 12 1.409 -5.542 -1.977 1.00 0.00 H new ATOM 0 HA MET A 12 3.200 -7.006 -3.692 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.025 -4.257 -3.523 1.00 0.00 H new ATOM 0 HB3 MET A 12 3.502 -4.409 -4.453 1.00 0.00 H new ATOM 0 HG2 MET A 12 1.573 -6.605 -4.983 1.00 0.00 H new ATOM 0 HG3 MET A 12 0.932 -5.024 -5.384 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.594 -7.557 -7.831 1.00 0.00 H new ATOM 0 HE2 MET A 12 3.481 -7.778 -6.068 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.003 -7.769 -7.061 1.00 0.00 H new ATOM 184 N TYR A 13 4.482 -5.016 -1.431 1.00 0.00 N ATOM 185 CA TYR A 13 5.762 -4.615 -0.785 1.00 0.00 C ATOM 186 C TYR A 13 6.517 -3.627 -1.678 1.00 0.00 C ATOM 187 O TYR A 13 7.586 -3.915 -2.177 1.00 0.00 O ATOM 188 CB TYR A 13 6.624 -5.856 -0.540 1.00 0.00 C ATOM 189 CG TYR A 13 6.445 -6.304 0.890 1.00 0.00 C ATOM 190 CD1 TYR A 13 6.542 -5.374 1.933 1.00 0.00 C ATOM 191 CD2 TYR A 13 6.179 -7.647 1.173 1.00 0.00 C ATOM 192 CE1 TYR A 13 6.369 -5.789 3.259 1.00 0.00 C ATOM 193 CE2 TYR A 13 6.009 -8.064 2.499 1.00 0.00 C ATOM 194 CZ TYR A 13 6.103 -7.136 3.544 1.00 0.00 C ATOM 195 OH TYR A 13 5.929 -7.546 4.849 1.00 0.00 O ATOM 0 H TYR A 13 3.640 -4.718 -0.939 1.00 0.00 H new ATOM 0 HA TYR A 13 5.544 -4.132 0.167 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.337 -6.655 -1.224 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.672 -5.631 -0.736 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.750 -4.337 1.714 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.105 -8.363 0.368 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.440 -5.071 4.063 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.805 -9.102 2.716 1.00 0.00 H new ATOM 0 HH TYR A 13 5.752 -8.510 4.868 1.00 0.00 H new ATOM 205 N ASP A 14 5.974 -2.456 -1.865 1.00 0.00 N ATOM 206 CA ASP A 14 6.663 -1.435 -2.701 1.00 0.00 C ATOM 207 C ASP A 14 6.831 -0.157 -1.876 1.00 0.00 C ATOM 208 O ASP A 14 7.389 0.820 -2.333 1.00 0.00 O ATOM 209 CB ASP A 14 5.826 -1.135 -3.947 1.00 0.00 C ATOM 210 CG ASP A 14 4.362 -0.938 -3.551 1.00 0.00 C ATOM 211 OD1 ASP A 14 3.824 -1.809 -2.889 1.00 0.00 O ATOM 212 OD2 ASP A 14 3.803 0.084 -3.917 1.00 0.00 O ATOM 0 H ASP A 14 5.079 -2.162 -1.473 1.00 0.00 H new ATOM 0 HA ASP A 14 7.638 -1.809 -3.012 1.00 0.00 H new ATOM 0 HB2 ASP A 14 6.202 -0.240 -4.442 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.912 -1.954 -4.661 1.00 0.00 H new ATOM 217 N CYS A 15 6.349 -0.161 -0.661 1.00 0.00 N ATOM 218 CA CYS A 15 6.472 1.043 0.204 1.00 0.00 C ATOM 219 C CYS A 15 7.832 1.087 0.846 1.00 0.00 C ATOM 220 O CYS A 15 8.259 0.179 1.532 1.00 0.00 O ATOM 221 CB CYS A 15 5.405 1.006 1.293 1.00 0.00 C ATOM 222 SG CYS A 15 3.859 0.411 0.578 1.00 0.00 S ATOM 0 H CYS A 15 5.873 -0.953 -0.230 1.00 0.00 H new ATOM 0 HA CYS A 15 6.338 1.931 -0.414 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.720 0.353 2.107 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.266 2.000 1.718 1.00 0.00 H new ATOM 227 N CYS A 16 8.491 2.170 0.638 1.00 0.00 N ATOM 228 CA CYS A 16 9.820 2.363 1.229 1.00 0.00 C ATOM 229 C CYS A 16 9.732 2.054 2.722 1.00 0.00 C ATOM 230 O CYS A 16 10.708 1.714 3.360 1.00 0.00 O ATOM 231 CB CYS A 16 10.198 3.817 1.012 1.00 0.00 C ATOM 232 SG CYS A 16 11.813 3.893 0.208 1.00 0.00 S ATOM 0 H CYS A 16 8.157 2.948 0.070 1.00 0.00 H new ATOM 0 HA CYS A 16 10.567 1.710 0.777 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.448 4.313 0.396 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.227 4.344 1.965 1.00 0.00 H new ATOM 237 N THR A 17 8.554 2.162 3.277 1.00 0.00 N ATOM 238 CA THR A 17 8.371 1.871 4.724 1.00 0.00 C ATOM 239 C THR A 17 6.922 1.436 4.972 1.00 0.00 C ATOM 240 O THR A 17 5.988 2.091 4.555 1.00 0.00 O ATOM 241 CB THR A 17 8.671 3.130 5.537 1.00 0.00 C ATOM 242 OG1 THR A 17 8.581 2.822 6.921 1.00 0.00 O ATOM 243 CG2 THR A 17 7.658 4.222 5.186 1.00 0.00 C ATOM 0 H THR A 17 7.706 2.442 2.784 1.00 0.00 H new ATOM 0 HA THR A 17 9.049 1.073 5.027 1.00 0.00 H new ATOM 0 HB THR A 17 9.675 3.486 5.305 1.00 0.00 H new ATOM 0 HG1 THR A 17 8.774 3.625 7.448 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.874 5.119 5.767 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.726 4.453 4.123 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.652 3.873 5.418 1.00 0.00 H new ATOM 251 N GLY A 18 6.728 0.336 5.649 1.00 0.00 N ATOM 252 CA GLY A 18 5.339 -0.135 5.921 1.00 0.00 C ATOM 253 C GLY A 18 4.924 -1.151 4.855 1.00 0.00 C ATOM 254 O GLY A 18 5.728 -1.922 4.370 1.00 0.00 O ATOM 0 H GLY A 18 7.469 -0.256 6.025 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.285 -0.589 6.911 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.651 0.710 5.920 1.00 0.00 H new ATOM 258 N SER A 19 3.672 -1.157 4.486 1.00 0.00 N ATOM 259 CA SER A 19 3.202 -2.122 3.451 1.00 0.00 C ATOM 260 C SER A 19 2.128 -1.453 2.589 1.00 0.00 C ATOM 261 O SER A 19 2.012 -0.243 2.559 1.00 0.00 O ATOM 262 CB SER A 19 2.610 -3.353 4.137 1.00 0.00 C ATOM 263 OG SER A 19 3.498 -3.797 5.154 1.00 0.00 O ATOM 0 H SER A 19 2.954 -0.535 4.857 1.00 0.00 H new ATOM 0 HA SER A 19 4.040 -2.424 2.823 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.638 -3.112 4.567 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.448 -4.147 3.408 1.00 0.00 H new ATOM 0 HG SER A 19 3.120 -4.585 5.597 1.00 0.00 H new ATOM 269 N CYS A 20 1.342 -2.224 1.888 1.00 0.00 N ATOM 270 CA CYS A 20 0.283 -1.617 1.034 1.00 0.00 C ATOM 271 C CYS A 20 -1.093 -2.103 1.479 1.00 0.00 C ATOM 272 O CYS A 20 -1.632 -3.057 0.957 1.00 0.00 O ATOM 273 CB CYS A 20 0.531 -1.976 -0.423 1.00 0.00 C ATOM 274 SG CYS A 20 1.447 -0.601 -1.140 1.00 0.00 S ATOM 0 H CYS A 20 1.387 -3.243 1.870 1.00 0.00 H new ATOM 0 HA CYS A 20 0.315 -0.533 1.139 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.098 -2.903 -0.503 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.410 -2.132 -0.950 1.00 0.00 H new ATOM 279 N ARG A 21 -1.662 -1.439 2.443 1.00 0.00 N ATOM 280 CA ARG A 21 -3.003 -1.835 2.939 1.00 0.00 C ATOM 281 C ARG A 21 -3.974 -0.685 2.697 1.00 0.00 C ATOM 282 O ARG A 21 -3.624 0.322 2.115 1.00 0.00 O ATOM 283 CB ARG A 21 -2.923 -2.131 4.437 1.00 0.00 C ATOM 284 CG ARG A 21 -2.152 -3.432 4.658 1.00 0.00 C ATOM 285 CD ARG A 21 -2.273 -3.853 6.121 1.00 0.00 C ATOM 286 NE ARG A 21 -0.923 -3.817 6.754 1.00 0.00 N ATOM 287 CZ ARG A 21 -0.804 -3.889 8.052 1.00 0.00 C ATOM 288 NH1 ARG A 21 -1.864 -4.016 8.806 1.00 0.00 N ATOM 289 NH2 ARG A 21 0.380 -3.837 8.599 1.00 0.00 N ATOM 0 H ARG A 21 -1.250 -0.632 2.912 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.347 -2.727 2.415 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.428 -1.310 4.955 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.926 -2.214 4.856 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.545 -4.215 4.009 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.104 -3.295 4.393 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.954 -3.185 6.649 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.694 -4.856 6.190 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.090 -3.736 6.171 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.790 -4.059 8.381 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.765 -4.072 9.820 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.209 -3.740 8.013 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.476 -3.893 9.613 1.00 0.00 H new ATOM 303 N SER A 22 -5.191 -0.819 3.136 1.00 0.00 N ATOM 304 CA SER A 22 -6.174 0.276 2.922 1.00 0.00 C ATOM 305 C SER A 22 -6.124 0.721 1.457 1.00 0.00 C ATOM 306 O SER A 22 -6.502 1.823 1.118 1.00 0.00 O ATOM 307 CB SER A 22 -5.823 1.455 3.831 1.00 0.00 C ATOM 308 OG SER A 22 -6.969 1.818 4.588 1.00 0.00 O ATOM 0 H SER A 22 -5.547 -1.636 3.632 1.00 0.00 H new ATOM 0 HA SER A 22 -7.178 -0.077 3.159 1.00 0.00 H new ATOM 0 HB2 SER A 22 -5.003 1.185 4.497 1.00 0.00 H new ATOM 0 HB3 SER A 22 -5.483 2.301 3.234 1.00 0.00 H new ATOM 0 HG SER A 22 -6.749 2.572 5.174 1.00 0.00 H new ATOM 314 N GLY A 23 -5.668 -0.141 0.585 1.00 0.00 N ATOM 315 CA GLY A 23 -5.599 0.215 -0.864 1.00 0.00 C ATOM 316 C GLY A 23 -4.444 1.185 -1.125 1.00 0.00 C ATOM 317 O GLY A 23 -4.296 1.696 -2.217 1.00 0.00 O ATOM 0 H GLY A 23 -5.339 -1.079 0.815 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.465 -0.688 -1.460 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.539 0.668 -1.178 1.00 0.00 H new ATOM 321 N LYS A 24 -3.624 1.451 -0.144 1.00 0.00 N ATOM 322 CA LYS A 24 -2.492 2.393 -0.376 1.00 0.00 C ATOM 323 C LYS A 24 -1.277 1.988 0.448 1.00 0.00 C ATOM 324 O LYS A 24 -1.370 1.262 1.418 1.00 0.00 O ATOM 325 CB LYS A 24 -2.898 3.810 0.030 1.00 0.00 C ATOM 326 CG LYS A 24 -4.386 3.999 -0.219 1.00 0.00 C ATOM 327 CD LYS A 24 -4.839 5.329 0.389 1.00 0.00 C ATOM 328 CE LYS A 24 -6.253 5.185 0.956 1.00 0.00 C ATOM 329 NZ LYS A 24 -6.917 6.520 0.975 1.00 0.00 N ATOM 0 H LYS A 24 -3.687 1.062 0.797 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.242 2.361 -1.436 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.670 3.978 1.082 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.327 4.542 -0.541 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.591 3.987 -1.289 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.947 3.175 0.222 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.150 5.632 1.178 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.819 6.112 -0.370 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.831 4.488 0.349 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.212 4.772 1.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.878 6.424 1.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.369 7.172 1.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.968 6.896 0.007 1.00 0.00 H new ATOM 343 N CYS A 25 -0.134 2.468 0.055 1.00 0.00 N ATOM 344 CA CYS A 25 1.120 2.140 0.792 1.00 0.00 C ATOM 345 C CYS A 25 0.955 2.501 2.269 1.00 0.00 C ATOM 346 O CYS A 25 -0.118 2.867 2.705 1.00 0.00 O ATOM 347 CB CYS A 25 2.277 2.948 0.201 1.00 0.00 C ATOM 348 SG CYS A 25 3.353 1.848 -0.746 1.00 0.00 S ATOM 0 H CYS A 25 -0.011 3.079 -0.752 1.00 0.00 H new ATOM 0 HA CYS A 25 1.329 1.074 0.700 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.892 3.740 -0.441 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.843 3.431 0.998 1.00 0.00 H new HETATM 353 N NH2 A 26 1.983 2.403 3.069 1.00 0.00 N TER 355 NH2 A 26