USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=9 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+ -101:sc= 0.1 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -150:sc= -0.329 (180deg=-1.53!) USER MOD Single : A 4 LYS NZ :NH3+ -115:sc= -0.593 (180deg=-2.37!) USER MOD Single : A 7 LYS NZ :NH3+ -125:sc= -0.0852 (180deg=-0.406) 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= 0.476 USER MOD Single : A 19 SER OG : rot -156:sc= -0.157! 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 11.602 2.618 -4.090 1.00 0.00 N ATOM 2 CA CYS A 1 10.509 2.333 -3.118 1.00 0.00 C ATOM 3 C CYS A 1 9.423 3.404 -3.236 1.00 0.00 C ATOM 4 O CYS A 1 9.621 4.435 -3.848 1.00 0.00 O ATOM 5 CB CYS A 1 11.074 2.330 -1.698 1.00 0.00 C ATOM 6 SG CYS A 1 11.438 4.023 -1.172 1.00 0.00 S ATOM 0 H1 CYS A 1 11.497 2.002 -4.921 1.00 0.00 H new ATOM 0 H2 CYS A 1 11.551 3.613 -4.388 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.522 2.439 -3.640 1.00 0.00 H new ATOM 0 HA CYS A 1 10.077 1.357 -3.337 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.358 1.874 -1.014 1.00 0.00 H new ATOM 0 HB3 CYS A 1 11.980 1.726 -1.660 1.00 0.00 H new ATOM 13 N LYS A 2 8.277 3.167 -2.659 1.00 0.00 N ATOM 14 CA LYS A 2 7.187 4.174 -2.748 1.00 0.00 C ATOM 15 C LYS A 2 6.854 4.715 -1.358 1.00 0.00 C ATOM 16 O LYS A 2 7.199 4.133 -0.351 1.00 0.00 O ATOM 17 CB LYS A 2 5.943 3.527 -3.347 1.00 0.00 C ATOM 18 CG LYS A 2 6.064 3.513 -4.867 1.00 0.00 C ATOM 19 CD LYS A 2 5.481 4.804 -5.441 1.00 0.00 C ATOM 20 CE LYS A 2 5.925 4.961 -6.897 1.00 0.00 C ATOM 21 NZ LYS A 2 7.413 4.931 -6.968 1.00 0.00 N ATOM 0 H LYS A 2 8.051 2.323 -2.133 1.00 0.00 H new ATOM 0 HA LYS A 2 7.518 4.997 -3.382 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.831 2.510 -2.970 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.052 4.078 -3.047 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.110 3.414 -5.157 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.537 2.651 -5.276 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.393 4.782 -5.382 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.815 5.659 -4.854 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.505 4.160 -7.505 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.550 5.900 -7.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.734 5.509 -7.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.810 5.312 -6.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.735 3.950 -7.097 1.00 0.00 H new ATOM 35 N GLY A 3 6.175 5.828 -1.304 1.00 0.00 N ATOM 36 CA GLY A 3 5.807 6.420 0.014 1.00 0.00 C ATOM 37 C GLY A 3 4.367 6.035 0.360 1.00 0.00 C ATOM 38 O GLY A 3 3.631 5.544 -0.472 1.00 0.00 O ATOM 0 H GLY A 3 5.858 6.355 -2.118 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.486 6.063 0.788 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.906 7.505 -0.022 1.00 0.00 H new ATOM 42 N LYS A 4 3.960 6.243 1.582 1.00 0.00 N ATOM 43 CA LYS A 4 2.580 5.879 1.980 1.00 0.00 C ATOM 44 C LYS A 4 1.565 6.669 1.149 1.00 0.00 C ATOM 45 O LYS A 4 1.869 7.698 0.581 1.00 0.00 O ATOM 46 CB LYS A 4 2.404 6.167 3.474 1.00 0.00 C ATOM 47 CG LYS A 4 1.855 7.577 3.701 1.00 0.00 C ATOM 48 CD LYS A 4 1.927 7.919 5.191 1.00 0.00 C ATOM 49 CE LYS A 4 0.887 7.096 5.954 1.00 0.00 C ATOM 50 NZ LYS A 4 1.495 5.808 6.391 1.00 0.00 N ATOM 0 H LYS A 4 4.530 6.652 2.322 1.00 0.00 H new ATOM 0 HA LYS A 4 2.408 4.818 1.797 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.726 5.434 3.912 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.361 6.060 3.984 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.430 8.300 3.123 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.824 7.638 3.352 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.925 7.710 5.575 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.745 8.983 5.340 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.530 7.654 6.820 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.022 6.905 5.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.020 5.019 5.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.507 5.803 6.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.383 5.702 7.420 1.00 0.00 H new ATOM 64 N GLY A 5 0.359 6.183 1.082 1.00 0.00 N ATOM 65 CA GLY A 5 -0.701 6.883 0.296 1.00 0.00 C ATOM 66 C GLY A 5 -0.402 6.790 -1.203 1.00 0.00 C ATOM 67 O GLY A 5 -1.148 7.290 -2.022 1.00 0.00 O ATOM 0 H GLY A 5 0.056 5.324 1.541 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.673 6.438 0.508 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.756 7.929 0.598 1.00 0.00 H new ATOM 71 N ALA A 6 0.682 6.161 -1.579 1.00 0.00 N ATOM 72 CA ALA A 6 1.018 6.048 -3.027 1.00 0.00 C ATOM 73 C ALA A 6 0.210 4.930 -3.693 1.00 0.00 C ATOM 74 O ALA A 6 0.554 4.466 -4.761 1.00 0.00 O ATOM 75 CB ALA A 6 2.512 5.766 -3.181 1.00 0.00 C ATOM 0 H ALA A 6 1.348 5.721 -0.944 1.00 0.00 H new ATOM 0 HA ALA A 6 0.766 6.989 -3.516 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.759 5.683 -4.239 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.084 6.581 -2.737 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.760 4.832 -2.676 1.00 0.00 H new ATOM 81 N LYS A 7 -0.859 4.504 -3.084 1.00 0.00 N ATOM 82 CA LYS A 7 -1.688 3.430 -3.676 1.00 0.00 C ATOM 83 C LYS A 7 -0.856 2.180 -3.945 1.00 0.00 C ATOM 84 O LYS A 7 0.311 2.242 -4.272 1.00 0.00 O ATOM 85 CB LYS A 7 -2.309 3.911 -4.973 1.00 0.00 C ATOM 86 CG LYS A 7 -3.800 3.641 -4.887 1.00 0.00 C ATOM 87 CD LYS A 7 -4.291 3.004 -6.188 1.00 0.00 C ATOM 88 CE LYS A 7 -3.814 1.552 -6.256 1.00 0.00 C ATOM 89 NZ LYS A 7 -4.568 0.735 -5.264 1.00 0.00 N ATOM 0 H LYS A 7 -1.195 4.861 -2.190 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.473 3.178 -2.963 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.119 4.974 -5.119 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.873 3.389 -5.825 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.011 2.980 -4.046 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.337 4.572 -4.703 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.379 3.043 -6.237 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.913 3.563 -7.044 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.965 1.155 -7.260 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.745 1.499 -6.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.898 0.245 -4.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.182 1.355 -4.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.151 0.033 -5.764 1.00 0.00 H new ATOM 103 N CYS A 8 -1.466 1.041 -3.817 1.00 0.00 N ATOM 104 CA CYS A 8 -0.729 -0.226 -4.073 1.00 0.00 C ATOM 105 C CYS A 8 -1.599 -1.425 -3.678 1.00 0.00 C ATOM 106 O CYS A 8 -2.704 -1.270 -3.198 1.00 0.00 O ATOM 107 CB CYS A 8 0.579 -0.234 -3.274 1.00 0.00 C ATOM 108 SG CYS A 8 0.336 0.500 -1.642 1.00 0.00 S ATOM 0 H CYS A 8 -2.443 0.930 -3.546 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.495 -0.298 -5.135 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.940 -1.257 -3.168 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.346 0.319 -3.816 1.00 0.00 H new ATOM 113 N SER A 9 -1.110 -2.618 -3.877 1.00 0.00 N ATOM 114 CA SER A 9 -1.909 -3.821 -3.511 1.00 0.00 C ATOM 115 C SER A 9 -1.533 -4.263 -2.098 1.00 0.00 C ATOM 116 O SER A 9 -0.423 -4.047 -1.656 1.00 0.00 O ATOM 117 CB SER A 9 -1.600 -4.953 -4.493 1.00 0.00 C ATOM 118 OG SER A 9 -2.306 -6.125 -4.101 1.00 0.00 O ATOM 0 H SER A 9 -0.192 -2.812 -4.277 1.00 0.00 H new ATOM 0 HA SER A 9 -2.972 -3.582 -3.552 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.889 -4.662 -5.503 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.528 -5.150 -4.512 1.00 0.00 H new ATOM 0 HG SER A 9 -2.110 -6.851 -4.730 1.00 0.00 H new ATOM 124 N ARG A 10 -2.444 -4.884 -1.387 1.00 0.00 N ATOM 125 CA ARG A 10 -2.129 -5.344 0.000 1.00 0.00 C ATOM 126 C ARG A 10 -0.704 -5.894 0.024 1.00 0.00 C ATOM 127 O ARG A 10 0.043 -5.681 0.956 1.00 0.00 O ATOM 128 CB ARG A 10 -3.116 -6.435 0.415 1.00 0.00 C ATOM 129 CG ARG A 10 -4.505 -5.820 0.599 1.00 0.00 C ATOM 130 CD ARG A 10 -5.017 -6.122 2.009 1.00 0.00 C ATOM 131 NE ARG A 10 -4.997 -7.594 2.235 1.00 0.00 N ATOM 132 CZ ARG A 10 -5.116 -8.075 3.443 1.00 0.00 C ATOM 133 NH1 ARG A 10 -5.282 -7.268 4.458 1.00 0.00 N ATOM 134 NH2 ARG A 10 -5.074 -9.365 3.637 1.00 0.00 N ATOM 0 H ARG A 10 -3.390 -5.091 -1.708 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.212 -4.510 0.697 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.150 -7.217 -0.343 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.788 -6.904 1.343 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.461 -4.743 0.440 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.194 -6.224 -0.143 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.394 -5.620 2.750 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -6.030 -5.737 2.131 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.890 -8.228 1.443 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.319 -6.260 4.307 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.375 -7.646 5.401 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.948 -9.996 2.845 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.167 -9.742 4.580 1.00 0.00 H new ATOM 148 N LEU A 11 -0.315 -6.571 -1.021 1.00 0.00 N ATOM 149 CA LEU A 11 1.072 -7.103 -1.091 1.00 0.00 C ATOM 150 C LEU A 11 1.966 -5.996 -1.653 1.00 0.00 C ATOM 151 O LEU A 11 2.178 -4.990 -1.008 1.00 0.00 O ATOM 152 CB LEU A 11 1.105 -8.335 -1.999 1.00 0.00 C ATOM 153 CG LEU A 11 0.508 -9.531 -1.261 1.00 0.00 C ATOM 154 CD1 LEU A 11 -0.932 -9.749 -1.729 1.00 0.00 C ATOM 155 CD2 LEU A 11 1.334 -10.782 -1.564 1.00 0.00 C ATOM 0 H LEU A 11 -0.900 -6.778 -1.830 1.00 0.00 H new ATOM 0 HA LEU A 11 1.425 -7.402 -0.104 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.543 -8.141 -2.913 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.131 -8.553 -2.296 1.00 0.00 H new ATOM 0 HG LEU A 11 0.519 -9.338 -0.188 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.360 -10.603 -1.203 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.523 -8.858 -1.516 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.941 -9.942 -2.802 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.908 -11.636 -1.037 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.322 -10.975 -2.637 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.362 -10.628 -1.234 1.00 0.00 H new ATOM 167 N MET A 12 2.476 -6.155 -2.850 1.00 0.00 N ATOM 168 CA MET A 12 3.337 -5.090 -3.438 1.00 0.00 C ATOM 169 C MET A 12 4.243 -4.507 -2.356 1.00 0.00 C ATOM 170 O MET A 12 4.019 -3.415 -1.868 1.00 0.00 O ATOM 171 CB MET A 12 2.453 -3.982 -4.013 1.00 0.00 C ATOM 172 CG MET A 12 1.961 -4.389 -5.402 1.00 0.00 C ATOM 173 SD MET A 12 1.307 -2.935 -6.260 1.00 0.00 S ATOM 174 CE MET A 12 0.661 -3.801 -7.711 1.00 0.00 C ATOM 0 H MET A 12 2.332 -6.974 -3.441 1.00 0.00 H new ATOM 0 HA MET A 12 3.950 -5.517 -4.231 1.00 0.00 H new ATOM 0 HB2 MET A 12 1.604 -3.801 -3.354 1.00 0.00 H new ATOM 0 HB3 MET A 12 3.014 -3.049 -4.073 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.778 -4.826 -5.976 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.188 -5.153 -5.316 1.00 0.00 H new ATOM 0 HE1 MET A 12 0.203 -3.082 -8.390 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.476 -4.314 -8.221 1.00 0.00 H new ATOM 0 HE3 MET A 12 -0.086 -4.530 -7.397 1.00 0.00 H new ATOM 184 N TYR A 13 5.261 -5.219 -1.973 1.00 0.00 N ATOM 185 CA TYR A 13 6.183 -4.714 -0.918 1.00 0.00 C ATOM 186 C TYR A 13 7.047 -3.583 -1.485 1.00 0.00 C ATOM 187 O TYR A 13 8.256 -3.586 -1.357 1.00 0.00 O ATOM 188 CB TYR A 13 7.080 -5.855 -0.437 1.00 0.00 C ATOM 189 CG TYR A 13 6.235 -6.905 0.243 1.00 0.00 C ATOM 190 CD1 TYR A 13 5.572 -7.871 -0.520 1.00 0.00 C ATOM 191 CD2 TYR A 13 6.112 -6.908 1.637 1.00 0.00 C ATOM 192 CE1 TYR A 13 4.787 -8.845 0.110 1.00 0.00 C ATOM 193 CE2 TYR A 13 5.328 -7.880 2.268 1.00 0.00 C ATOM 194 CZ TYR A 13 4.665 -8.848 1.506 1.00 0.00 C ATOM 195 OH TYR A 13 3.891 -9.805 2.128 1.00 0.00 O ATOM 0 H TYR A 13 5.498 -6.138 -2.348 1.00 0.00 H new ATOM 0 HA TYR A 13 5.600 -4.333 -0.080 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.614 -6.293 -1.280 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.832 -5.474 0.254 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.665 -7.866 -1.596 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.622 -6.160 2.226 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.277 -9.592 -0.479 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.235 -7.883 3.344 1.00 0.00 H new ATOM 0 HH TYR A 13 3.915 -9.665 3.098 1.00 0.00 H new ATOM 205 N ASP A 14 6.432 -2.612 -2.099 1.00 0.00 N ATOM 206 CA ASP A 14 7.202 -1.472 -2.666 1.00 0.00 C ATOM 207 C ASP A 14 7.219 -0.335 -1.644 1.00 0.00 C ATOM 208 O ASP A 14 8.151 0.442 -1.577 1.00 0.00 O ATOM 209 CB ASP A 14 6.532 -0.991 -3.954 1.00 0.00 C ATOM 210 CG ASP A 14 6.500 -2.133 -4.970 1.00 0.00 C ATOM 211 OD1 ASP A 14 7.366 -2.990 -4.897 1.00 0.00 O ATOM 212 OD2 ASP A 14 5.609 -2.135 -5.804 1.00 0.00 O ATOM 0 H ASP A 14 5.422 -2.559 -2.233 1.00 0.00 H new ATOM 0 HA ASP A 14 8.221 -1.787 -2.890 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.519 -0.649 -3.743 1.00 0.00 H new ATOM 0 HB3 ASP A 14 7.077 -0.141 -4.364 1.00 0.00 H new ATOM 217 N CYS A 15 6.194 -0.241 -0.841 1.00 0.00 N ATOM 218 CA CYS A 15 6.147 0.834 0.188 1.00 0.00 C ATOM 219 C CYS A 15 7.490 0.940 0.875 1.00 0.00 C ATOM 220 O CYS A 15 8.033 -0.019 1.388 1.00 0.00 O ATOM 221 CB CYS A 15 5.074 0.508 1.224 1.00 0.00 C ATOM 222 SG CYS A 15 3.503 0.169 0.395 1.00 0.00 S ATOM 0 H CYS A 15 5.386 -0.864 -0.854 1.00 0.00 H new ATOM 0 HA CYS A 15 5.910 1.782 -0.296 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.377 -0.356 1.815 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.958 1.343 1.915 1.00 0.00 H new ATOM 227 N CYS A 16 8.022 2.115 0.879 1.00 0.00 N ATOM 228 CA CYS A 16 9.330 2.356 1.515 1.00 0.00 C ATOM 229 C CYS A 16 9.247 2.123 3.029 1.00 0.00 C ATOM 230 O CYS A 16 10.242 2.175 3.723 1.00 0.00 O ATOM 231 CB CYS A 16 9.715 3.802 1.246 1.00 0.00 C ATOM 232 SG CYS A 16 11.472 3.875 0.839 1.00 0.00 S ATOM 0 H CYS A 16 7.595 2.940 0.458 1.00 0.00 H new ATOM 0 HA CYS A 16 10.072 1.670 1.107 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.121 4.203 0.425 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.505 4.417 2.121 1.00 0.00 H new ATOM 237 N THR A 17 8.075 1.882 3.557 1.00 0.00 N ATOM 238 CA THR A 17 7.968 1.670 5.031 1.00 0.00 C ATOM 239 C THR A 17 7.001 0.521 5.346 1.00 0.00 C ATOM 240 O THR A 17 6.428 0.467 6.416 1.00 0.00 O ATOM 241 CB THR A 17 7.456 2.953 5.691 1.00 0.00 C ATOM 242 OG1 THR A 17 6.036 2.941 5.708 1.00 0.00 O ATOM 243 CG2 THR A 17 7.949 4.169 4.903 1.00 0.00 C ATOM 0 H THR A 17 7.198 1.823 3.039 1.00 0.00 H new ATOM 0 HA THR A 17 8.954 1.415 5.419 1.00 0.00 H new ATOM 0 HB THR A 17 7.832 3.010 6.713 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.722 2.220 6.292 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.583 5.081 5.375 1.00 0.00 H new ATOM 0 HG22 THR A 17 9.039 4.178 4.892 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.576 4.115 3.880 1.00 0.00 H new ATOM 251 N GLY A 18 6.818 -0.401 4.442 1.00 0.00 N ATOM 252 CA GLY A 18 5.891 -1.535 4.728 1.00 0.00 C ATOM 253 C GLY A 18 5.170 -1.959 3.449 1.00 0.00 C ATOM 254 O GLY A 18 5.787 -2.310 2.464 1.00 0.00 O ATOM 0 H GLY A 18 7.265 -0.420 3.525 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.449 -2.377 5.136 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.164 -1.239 5.484 1.00 0.00 H new ATOM 258 N SER A 19 3.865 -1.933 3.459 1.00 0.00 N ATOM 259 CA SER A 19 3.100 -2.338 2.247 1.00 0.00 C ATOM 260 C SER A 19 1.808 -1.519 2.166 1.00 0.00 C ATOM 261 O SER A 19 1.665 -0.503 2.816 1.00 0.00 O ATOM 262 CB SER A 19 2.764 -3.829 2.337 1.00 0.00 C ATOM 263 OG SER A 19 1.805 -4.162 1.341 1.00 0.00 O ATOM 0 H SER A 19 3.295 -1.648 4.256 1.00 0.00 H new ATOM 0 HA SER A 19 3.698 -2.156 1.354 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.667 -4.425 2.201 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.373 -4.065 3.327 1.00 0.00 H new ATOM 0 HG SER A 19 1.308 -4.960 1.619 1.00 0.00 H new ATOM 269 N CYS A 20 0.868 -1.950 1.371 1.00 0.00 N ATOM 270 CA CYS A 20 -0.411 -1.192 1.246 1.00 0.00 C ATOM 271 C CYS A 20 -1.332 -1.457 2.431 1.00 0.00 C ATOM 272 O CYS A 20 -1.577 -2.584 2.813 1.00 0.00 O ATOM 273 CB CYS A 20 -1.136 -1.605 -0.035 1.00 0.00 C ATOM 274 SG CYS A 20 -1.475 -0.138 -1.034 1.00 0.00 S ATOM 0 H CYS A 20 0.929 -2.794 0.802 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.164 -0.131 1.220 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.526 -2.310 -0.600 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.068 -2.115 0.210 1.00 0.00 H new ATOM 279 N ARG A 21 -1.875 -0.412 2.987 1.00 0.00 N ATOM 280 CA ARG A 21 -2.822 -0.566 4.116 1.00 0.00 C ATOM 281 C ARG A 21 -4.156 0.029 3.673 1.00 0.00 C ATOM 282 O ARG A 21 -4.263 1.213 3.417 1.00 0.00 O ATOM 283 CB ARG A 21 -2.309 0.180 5.343 1.00 0.00 C ATOM 284 CG ARG A 21 -3.386 0.176 6.430 1.00 0.00 C ATOM 285 CD ARG A 21 -2.923 1.030 7.612 1.00 0.00 C ATOM 286 NE ARG A 21 -1.535 0.644 7.992 1.00 0.00 N ATOM 287 CZ ARG A 21 -0.829 1.419 8.771 1.00 0.00 C ATOM 288 NH1 ARG A 21 -1.332 2.545 9.203 1.00 0.00 N ATOM 289 NH2 ARG A 21 0.378 1.069 9.119 1.00 0.00 N ATOM 0 H ARG A 21 -1.699 0.551 2.702 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.931 -1.618 4.381 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.400 -0.292 5.715 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.050 1.205 5.077 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.322 0.566 6.031 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.581 -0.845 6.760 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.958 2.087 7.346 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.595 0.892 8.459 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.135 -0.227 7.643 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.276 2.819 8.932 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.780 3.150 9.811 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.771 0.190 8.783 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.929 1.674 9.727 1.00 0.00 H new ATOM 303 N SER A 22 -5.157 -0.789 3.550 1.00 0.00 N ATOM 304 CA SER A 22 -6.490 -0.290 3.099 1.00 0.00 C ATOM 305 C SER A 22 -6.506 -0.112 1.572 1.00 0.00 C ATOM 306 O SER A 22 -7.552 -0.133 0.954 1.00 0.00 O ATOM 307 CB SER A 22 -6.788 1.052 3.767 1.00 0.00 C ATOM 308 OG SER A 22 -8.194 1.241 3.835 1.00 0.00 O ATOM 0 H SER A 22 -5.114 -1.790 3.743 1.00 0.00 H new ATOM 0 HA SER A 22 -7.250 -1.019 3.380 1.00 0.00 H new ATOM 0 HB2 SER A 22 -6.357 1.076 4.768 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.328 1.863 3.202 1.00 0.00 H new ATOM 0 HG SER A 22 -8.388 2.100 4.264 1.00 0.00 H new ATOM 314 N GLY A 23 -5.363 0.066 0.954 1.00 0.00 N ATOM 315 CA GLY A 23 -5.341 0.245 -0.526 1.00 0.00 C ATOM 316 C GLY A 23 -4.153 1.125 -0.931 1.00 0.00 C ATOM 317 O GLY A 23 -3.794 1.196 -2.090 1.00 0.00 O ATOM 0 H GLY A 23 -4.451 0.095 1.410 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.269 -0.726 -1.017 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.273 0.702 -0.859 1.00 0.00 H new ATOM 321 N LYS A 24 -3.539 1.803 0.006 1.00 0.00 N ATOM 322 CA LYS A 24 -2.379 2.673 -0.354 1.00 0.00 C ATOM 323 C LYS A 24 -1.181 2.360 0.535 1.00 0.00 C ATOM 324 O LYS A 24 -1.315 1.834 1.620 1.00 0.00 O ATOM 325 CB LYS A 24 -2.757 4.142 -0.181 1.00 0.00 C ATOM 326 CG LYS A 24 -4.046 4.419 -0.940 1.00 0.00 C ATOM 327 CD LYS A 24 -4.735 5.649 -0.350 1.00 0.00 C ATOM 328 CE LYS A 24 -5.857 6.106 -1.282 1.00 0.00 C ATOM 329 NZ LYS A 24 -6.268 7.493 -0.924 1.00 0.00 N ATOM 0 H LYS A 24 -3.788 1.792 0.995 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.115 2.479 -1.394 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.886 4.375 0.876 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.957 4.782 -0.553 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.830 4.582 -1.996 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.708 3.555 -0.880 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.140 5.414 0.635 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.012 6.453 -0.214 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.520 6.071 -2.318 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.709 5.431 -1.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.031 7.804 -1.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.606 7.512 0.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.454 8.133 -1.023 1.00 0.00 H new ATOM 343 N CYS A 25 -0.005 2.670 0.064 1.00 0.00 N ATOM 344 CA CYS A 25 1.219 2.381 0.863 1.00 0.00 C ATOM 345 C CYS A 25 1.087 3.000 2.257 1.00 0.00 C ATOM 346 O CYS A 25 0.186 3.773 2.515 1.00 0.00 O ATOM 347 CB CYS A 25 2.435 2.987 0.161 1.00 0.00 C ATOM 348 SG CYS A 25 3.257 1.735 -0.852 1.00 0.00 S ATOM 0 H CYS A 25 0.162 3.111 -0.840 1.00 0.00 H new ATOM 0 HA CYS A 25 1.341 1.302 0.955 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.124 3.824 -0.464 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.132 3.382 0.900 1.00 0.00 H new