USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=7 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= 0.11 (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 -173:sc= -2.28! (180deg=-2.86!) 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 USER MOD Single : A 22 SER OG : rot -39:sc= 0.765 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.682 3.126 -4.468 1.00 0.00 N ATOM 2 CA CYS A 1 10.683 2.670 -3.460 1.00 0.00 C ATOM 3 C CYS A 1 9.506 3.644 -3.425 1.00 0.00 C ATOM 4 O CYS A 1 9.510 4.663 -4.087 1.00 0.00 O ATOM 5 CB CYS A 1 11.342 2.599 -2.079 1.00 0.00 C ATOM 6 SG CYS A 1 11.572 4.267 -1.407 1.00 0.00 S ATOM 0 H1 CYS A 1 11.766 2.413 -5.221 1.00 0.00 H new ATOM 0 H2 CYS A 1 11.372 4.030 -4.879 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.606 3.254 -4.008 1.00 0.00 H new ATOM 0 HA CYS A 1 10.319 1.680 -3.734 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.723 2.009 -1.403 1.00 0.00 H new ATOM 0 HB3 CYS A 1 12.305 2.093 -2.153 1.00 0.00 H new ATOM 13 N LYS A 2 8.491 3.332 -2.667 1.00 0.00 N ATOM 14 CA LYS A 2 7.311 4.230 -2.604 1.00 0.00 C ATOM 15 C LYS A 2 7.049 4.666 -1.162 1.00 0.00 C ATOM 16 O LYS A 2 7.657 4.182 -0.234 1.00 0.00 O ATOM 17 CB LYS A 2 6.092 3.476 -3.125 1.00 0.00 C ATOM 18 CG LYS A 2 6.300 3.131 -4.598 1.00 0.00 C ATOM 19 CD LYS A 2 6.197 4.401 -5.445 1.00 0.00 C ATOM 20 CE LYS A 2 5.820 4.030 -6.880 1.00 0.00 C ATOM 21 NZ LYS A 2 4.570 4.743 -7.267 1.00 0.00 N ATOM 0 H LYS A 2 8.431 2.493 -2.090 1.00 0.00 H new ATOM 0 HA LYS A 2 7.502 5.115 -3.211 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.939 2.566 -2.545 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.196 4.085 -3.006 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.276 2.667 -4.738 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.553 2.406 -4.921 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.449 5.072 -5.023 1.00 0.00 H new ATOM 0 HD3 LYS A 2 7.147 4.936 -5.434 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.629 4.297 -7.560 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.677 2.953 -6.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.314 4.490 -8.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.800 4.467 -6.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.722 5.770 -7.204 1.00 0.00 H new ATOM 35 N GLY A 3 6.133 5.573 -0.971 1.00 0.00 N ATOM 36 CA GLY A 3 5.812 6.040 0.407 1.00 0.00 C ATOM 37 C GLY A 3 4.304 5.924 0.626 1.00 0.00 C ATOM 38 O GLY A 3 3.548 5.786 -0.315 1.00 0.00 O ATOM 0 H GLY A 3 5.590 6.013 -1.714 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.348 5.441 1.143 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.135 7.073 0.541 1.00 0.00 H new ATOM 42 N LYS A 4 3.850 5.971 1.849 1.00 0.00 N ATOM 43 CA LYS A 4 2.397 5.857 2.086 1.00 0.00 C ATOM 44 C LYS A 4 1.664 6.834 1.170 1.00 0.00 C ATOM 45 O LYS A 4 2.212 7.822 0.725 1.00 0.00 O ATOM 46 CB LYS A 4 2.100 6.151 3.556 1.00 0.00 C ATOM 47 CG LYS A 4 1.829 7.641 3.766 1.00 0.00 C ATOM 48 CD LYS A 4 1.812 7.955 5.265 1.00 0.00 C ATOM 49 CE LYS A 4 0.746 9.013 5.559 1.00 0.00 C ATOM 50 NZ LYS A 4 1.135 9.787 6.773 1.00 0.00 N ATOM 0 H LYS A 4 4.424 6.083 2.685 1.00 0.00 H new ATOM 0 HA LYS A 4 2.053 4.847 1.862 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.237 5.570 3.881 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.944 5.840 4.172 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.597 8.234 3.269 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.874 7.914 3.316 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.605 7.049 5.834 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.791 8.314 5.582 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.639 9.683 4.706 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.222 8.536 5.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.411 10.506 6.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.216 9.142 7.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.050 10.253 6.609 1.00 0.00 H new ATOM 64 N GLY A 5 0.439 6.545 0.868 1.00 0.00 N ATOM 65 CA GLY A 5 -0.331 7.432 -0.041 1.00 0.00 C ATOM 66 C GLY A 5 -0.192 6.882 -1.455 1.00 0.00 C ATOM 67 O GLY A 5 -1.087 6.983 -2.270 1.00 0.00 O ATOM 0 H GLY A 5 -0.068 5.729 1.211 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.380 7.465 0.255 1.00 0.00 H new ATOM 0 HA3 GLY A 5 0.047 8.453 0.011 1.00 0.00 H new ATOM 71 N ALA A 6 0.929 6.275 -1.741 1.00 0.00 N ATOM 72 CA ALA A 6 1.134 5.690 -3.088 1.00 0.00 C ATOM 73 C ALA A 6 0.215 4.481 -3.227 1.00 0.00 C ATOM 74 O ALA A 6 0.655 3.352 -3.154 1.00 0.00 O ATOM 75 CB ALA A 6 2.591 5.249 -3.244 1.00 0.00 C ATOM 0 H ALA A 6 1.710 6.161 -1.095 1.00 0.00 H new ATOM 0 HA ALA A 6 0.907 6.428 -3.857 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.737 4.820 -4.235 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.247 6.111 -3.121 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.828 4.502 -2.487 1.00 0.00 H new ATOM 81 N LYS A 7 -1.058 4.730 -3.402 1.00 0.00 N ATOM 82 CA LYS A 7 -2.057 3.630 -3.537 1.00 0.00 C ATOM 83 C LYS A 7 -1.407 2.384 -4.148 1.00 0.00 C ATOM 84 O LYS A 7 -0.501 2.473 -4.953 1.00 0.00 O ATOM 85 CB LYS A 7 -3.185 4.101 -4.446 1.00 0.00 C ATOM 86 CG LYS A 7 -2.654 4.194 -5.871 1.00 0.00 C ATOM 87 CD LYS A 7 -3.022 5.550 -6.477 1.00 0.00 C ATOM 88 CE LYS A 7 -1.748 6.336 -6.781 1.00 0.00 C ATOM 89 NZ LYS A 7 -1.428 6.221 -8.232 1.00 0.00 N ATOM 0 H LYS A 7 -1.453 5.669 -3.458 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.442 3.375 -2.550 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.024 3.406 -4.399 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.556 5.071 -4.117 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.571 4.066 -5.874 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.071 3.390 -6.477 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.600 5.407 -7.390 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.651 6.110 -5.786 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.880 7.383 -6.509 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.920 5.953 -6.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.561 6.756 -8.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.285 5.221 -8.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.215 6.606 -8.793 1.00 0.00 H new ATOM 103 N CYS A 8 -1.867 1.227 -3.778 1.00 0.00 N ATOM 104 CA CYS A 8 -1.277 -0.019 -4.340 1.00 0.00 C ATOM 105 C CYS A 8 -2.133 -1.227 -3.952 1.00 0.00 C ATOM 106 O CYS A 8 -3.234 -1.089 -3.458 1.00 0.00 O ATOM 107 CB CYS A 8 0.150 -0.198 -3.811 1.00 0.00 C ATOM 108 SG CYS A 8 0.294 0.398 -2.124 1.00 0.00 S ATOM 0 H CYS A 8 -2.626 1.087 -3.111 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.250 0.058 -5.427 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.427 -1.251 -3.853 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.849 0.341 -4.451 1.00 0.00 H new ATOM 113 N SER A 9 -1.640 -2.414 -4.185 1.00 0.00 N ATOM 114 CA SER A 9 -2.431 -3.631 -3.843 1.00 0.00 C ATOM 115 C SER A 9 -2.050 -4.125 -2.446 1.00 0.00 C ATOM 116 O SER A 9 -1.003 -3.797 -1.922 1.00 0.00 O ATOM 117 CB SER A 9 -2.140 -4.733 -4.864 1.00 0.00 C ATOM 118 OG SER A 9 -3.088 -5.780 -4.710 1.00 0.00 O ATOM 0 H SER A 9 -0.724 -2.593 -4.597 1.00 0.00 H new ATOM 0 HA SER A 9 -3.492 -3.383 -3.861 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.188 -4.329 -5.875 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.130 -5.118 -4.722 1.00 0.00 H new ATOM 0 HG SER A 9 -2.905 -6.486 -5.364 1.00 0.00 H new ATOM 124 N ARG A 10 -2.893 -4.916 -1.841 1.00 0.00 N ATOM 125 CA ARG A 10 -2.590 -5.440 -0.480 1.00 0.00 C ATOM 126 C ARG A 10 -1.485 -6.494 -0.577 1.00 0.00 C ATOM 127 O ARG A 10 -1.725 -7.671 -0.400 1.00 0.00 O ATOM 128 CB ARG A 10 -3.855 -6.078 0.102 1.00 0.00 C ATOM 129 CG ARG A 10 -3.893 -5.875 1.616 1.00 0.00 C ATOM 130 CD ARG A 10 -5.341 -5.978 2.102 1.00 0.00 C ATOM 131 NE ARG A 10 -5.954 -7.229 1.571 1.00 0.00 N ATOM 132 CZ ARG A 10 -7.085 -7.667 2.058 1.00 0.00 C ATOM 133 NH1 ARG A 10 -7.700 -6.995 2.995 1.00 0.00 N ATOM 134 NH2 ARG A 10 -7.607 -8.773 1.602 1.00 0.00 N ATOM 0 H ARG A 10 -3.783 -5.223 -2.233 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.258 -4.626 0.165 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.739 -5.634 -0.355 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.876 -7.143 -0.131 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.277 -6.625 2.111 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.478 -4.901 1.875 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.371 -5.979 3.192 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.911 -5.111 1.768 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.489 -7.745 0.824 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.297 -6.127 3.348 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.583 -7.339 3.374 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.132 -9.295 0.866 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.490 -9.115 1.982 1.00 0.00 H new ATOM 148 N LEU A 11 -0.279 -6.072 -0.848 1.00 0.00 N ATOM 149 CA LEU A 11 0.855 -7.039 -0.955 1.00 0.00 C ATOM 150 C LEU A 11 2.007 -6.419 -1.754 1.00 0.00 C ATOM 151 O LEU A 11 3.118 -6.906 -1.721 1.00 0.00 O ATOM 152 CB LEU A 11 0.392 -8.314 -1.654 1.00 0.00 C ATOM 153 CG LEU A 11 0.319 -9.436 -0.624 1.00 0.00 C ATOM 154 CD1 LEU A 11 -0.963 -10.238 -0.834 1.00 0.00 C ATOM 155 CD2 LEU A 11 1.532 -10.357 -0.780 1.00 0.00 C ATOM 0 H LEU A 11 -0.028 -5.095 -1.001 1.00 0.00 H new ATOM 0 HA LEU A 11 1.200 -7.279 0.051 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.584 -8.160 -2.115 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.084 -8.579 -2.454 1.00 0.00 H new ATOM 0 HG LEU A 11 0.319 -9.008 0.378 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.015 -11.040 -0.098 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.826 -9.582 -0.718 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.965 -10.665 -1.837 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.478 -11.158 -0.043 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.537 -10.786 -1.782 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.446 -9.784 -0.626 1.00 0.00 H new ATOM 167 N MET A 12 1.749 -5.356 -2.476 1.00 0.00 N ATOM 168 CA MET A 12 2.825 -4.706 -3.282 1.00 0.00 C ATOM 169 C MET A 12 4.140 -4.730 -2.501 1.00 0.00 C ATOM 170 O MET A 12 5.177 -5.088 -3.024 1.00 0.00 O ATOM 171 CB MET A 12 2.439 -3.254 -3.571 1.00 0.00 C ATOM 172 CG MET A 12 1.986 -3.125 -5.027 1.00 0.00 C ATOM 173 SD MET A 12 3.397 -3.413 -6.124 1.00 0.00 S ATOM 174 CE MET A 12 3.694 -1.684 -6.571 1.00 0.00 C ATOM 0 H MET A 12 0.834 -4.910 -2.541 1.00 0.00 H new ATOM 0 HA MET A 12 2.948 -5.248 -4.220 1.00 0.00 H new ATOM 0 HB2 MET A 12 1.639 -2.939 -2.901 1.00 0.00 H new ATOM 0 HB3 MET A 12 3.288 -2.597 -3.384 1.00 0.00 H new ATOM 0 HG2 MET A 12 1.195 -3.844 -5.238 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.571 -2.133 -5.204 1.00 0.00 H new ATOM 0 HE1 MET A 12 4.456 -1.635 -7.349 1.00 0.00 H new ATOM 0 HE2 MET A 12 2.770 -1.240 -6.940 1.00 0.00 H new ATOM 0 HE3 MET A 12 4.036 -1.135 -5.694 1.00 0.00 H new ATOM 184 N TYR A 13 4.105 -4.358 -1.254 1.00 0.00 N ATOM 185 CA TYR A 13 5.351 -4.366 -0.442 1.00 0.00 C ATOM 186 C TYR A 13 6.393 -3.452 -1.094 1.00 0.00 C ATOM 187 O TYR A 13 7.582 -3.632 -0.924 1.00 0.00 O ATOM 188 CB TYR A 13 5.894 -5.795 -0.364 1.00 0.00 C ATOM 189 CG TYR A 13 5.393 -6.459 0.895 1.00 0.00 C ATOM 190 CD1 TYR A 13 4.095 -6.204 1.355 1.00 0.00 C ATOM 191 CD2 TYR A 13 6.227 -7.332 1.603 1.00 0.00 C ATOM 192 CE1 TYR A 13 3.632 -6.822 2.523 1.00 0.00 C ATOM 193 CE2 TYR A 13 5.764 -7.950 2.770 1.00 0.00 C ATOM 194 CZ TYR A 13 4.466 -7.696 3.230 1.00 0.00 C ATOM 195 OH TYR A 13 4.011 -8.305 4.381 1.00 0.00 O ATOM 0 H TYR A 13 3.267 -4.049 -0.762 1.00 0.00 H new ATOM 0 HA TYR A 13 5.136 -4.004 0.563 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.577 -6.364 -1.238 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.984 -5.782 -0.371 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.451 -5.531 0.809 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.228 -7.529 1.249 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.631 -6.624 2.878 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.408 -8.623 3.316 1.00 0.00 H new ATOM 0 HH TYR A 13 4.715 -8.881 4.747 1.00 0.00 H new ATOM 205 N ASP A 14 5.959 -2.469 -1.837 1.00 0.00 N ATOM 206 CA ASP A 14 6.927 -1.543 -2.489 1.00 0.00 C ATOM 207 C ASP A 14 7.113 -0.307 -1.607 1.00 0.00 C ATOM 208 O ASP A 14 7.947 0.536 -1.870 1.00 0.00 O ATOM 209 CB ASP A 14 6.394 -1.116 -3.858 1.00 0.00 C ATOM 210 CG ASP A 14 6.655 -2.225 -4.879 1.00 0.00 C ATOM 211 OD1 ASP A 14 7.252 -3.220 -4.504 1.00 0.00 O ATOM 212 OD2 ASP A 14 6.253 -2.061 -6.021 1.00 0.00 O ATOM 0 H ASP A 14 4.976 -2.268 -2.020 1.00 0.00 H new ATOM 0 HA ASP A 14 7.883 -2.051 -2.619 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.326 -0.910 -3.795 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.879 -0.193 -4.177 1.00 0.00 H new ATOM 217 N CYS A 15 6.345 -0.199 -0.556 1.00 0.00 N ATOM 218 CA CYS A 15 6.485 0.980 0.348 1.00 0.00 C ATOM 219 C CYS A 15 7.882 0.998 0.924 1.00 0.00 C ATOM 220 O CYS A 15 8.366 0.039 1.492 1.00 0.00 O ATOM 221 CB CYS A 15 5.460 0.911 1.481 1.00 0.00 C ATOM 222 SG CYS A 15 3.889 0.262 0.853 1.00 0.00 S ATOM 0 H CYS A 15 5.629 -0.873 -0.285 1.00 0.00 H new ATOM 0 HA CYS A 15 6.307 1.891 -0.223 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.833 0.273 2.282 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.309 1.903 1.908 1.00 0.00 H new ATOM 227 N CYS A 16 8.529 2.101 0.763 1.00 0.00 N ATOM 228 CA CYS A 16 9.905 2.256 1.266 1.00 0.00 C ATOM 229 C CYS A 16 10.011 1.732 2.703 1.00 0.00 C ATOM 230 O CYS A 16 11.077 1.378 3.163 1.00 0.00 O ATOM 231 CB CYS A 16 10.246 3.736 1.224 1.00 0.00 C ATOM 232 SG CYS A 16 11.910 3.942 0.559 1.00 0.00 S ATOM 0 H CYS A 16 8.153 2.924 0.292 1.00 0.00 H new ATOM 0 HA CYS A 16 10.599 1.685 0.650 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.525 4.270 0.605 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.186 4.164 2.225 1.00 0.00 H new ATOM 237 N THR A 17 8.919 1.676 3.418 1.00 0.00 N ATOM 238 CA THR A 17 8.981 1.170 4.817 1.00 0.00 C ATOM 239 C THR A 17 7.804 0.239 5.089 1.00 0.00 C ATOM 240 O THR A 17 7.904 -0.965 4.964 1.00 0.00 O ATOM 241 CB THR A 17 8.934 2.352 5.790 1.00 0.00 C ATOM 242 OG1 THR A 17 8.592 3.536 5.078 1.00 0.00 O ATOM 243 CG2 THR A 17 10.303 2.521 6.452 1.00 0.00 C ATOM 0 H THR A 17 7.993 1.957 3.095 1.00 0.00 H new ATOM 0 HA THR A 17 9.911 0.618 4.956 1.00 0.00 H new ATOM 0 HB THR A 17 8.184 2.165 6.559 1.00 0.00 H new ATOM 0 HG1 THR A 17 8.560 4.293 5.699 1.00 0.00 H new ATOM 0 HG21 THR A 17 10.271 3.362 7.145 1.00 0.00 H new ATOM 0 HG22 THR A 17 10.559 1.612 6.996 1.00 0.00 H new ATOM 0 HG23 THR A 17 11.056 2.710 5.687 1.00 0.00 H new ATOM 251 N GLY A 18 6.696 0.795 5.469 1.00 0.00 N ATOM 252 CA GLY A 18 5.494 -0.035 5.770 1.00 0.00 C ATOM 253 C GLY A 18 5.118 -0.884 4.552 1.00 0.00 C ATOM 254 O GLY A 18 5.949 -1.218 3.731 1.00 0.00 O ATOM 0 H GLY A 18 6.565 1.800 5.587 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.694 -0.681 6.625 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.659 0.609 6.046 1.00 0.00 H new ATOM 258 N SER A 19 3.865 -1.239 4.434 1.00 0.00 N ATOM 259 CA SER A 19 3.425 -2.071 3.278 1.00 0.00 C ATOM 260 C SER A 19 2.203 -1.429 2.611 1.00 0.00 C ATOM 261 O SER A 19 1.884 -0.282 2.854 1.00 0.00 O ATOM 262 CB SER A 19 3.059 -3.471 3.772 1.00 0.00 C ATOM 263 OG SER A 19 1.875 -3.398 4.557 1.00 0.00 O ATOM 0 H SER A 19 3.127 -0.987 5.091 1.00 0.00 H new ATOM 0 HA SER A 19 4.236 -2.138 2.552 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.907 -4.140 2.925 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.876 -3.886 4.363 1.00 0.00 H new ATOM 0 HG SER A 19 1.637 -4.294 4.874 1.00 0.00 H new ATOM 269 N CYS A 20 1.523 -2.157 1.767 1.00 0.00 N ATOM 270 CA CYS A 20 0.326 -1.590 1.078 1.00 0.00 C ATOM 271 C CYS A 20 -0.946 -2.032 1.803 1.00 0.00 C ATOM 272 O CYS A 20 -1.480 -3.096 1.555 1.00 0.00 O ATOM 273 CB CYS A 20 0.319 -2.059 -0.372 1.00 0.00 C ATOM 274 SG CYS A 20 1.473 -0.996 -1.268 1.00 0.00 S ATOM 0 H CYS A 20 1.745 -3.122 1.524 1.00 0.00 H new ATOM 0 HA CYS A 20 0.365 -0.501 1.096 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.621 -3.104 -0.442 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.682 -1.988 -0.797 1.00 0.00 H new ATOM 279 N ARG A 21 -1.425 -1.221 2.710 1.00 0.00 N ATOM 280 CA ARG A 21 -2.655 -1.578 3.475 1.00 0.00 C ATOM 281 C ARG A 21 -3.784 -0.621 3.093 1.00 0.00 C ATOM 282 O ARG A 21 -3.550 0.480 2.634 1.00 0.00 O ATOM 283 CB ARG A 21 -2.372 -1.456 4.975 1.00 0.00 C ATOM 284 CG ARG A 21 -3.567 -1.983 5.775 1.00 0.00 C ATOM 285 CD ARG A 21 -3.154 -2.182 7.237 1.00 0.00 C ATOM 286 NE ARG A 21 -3.299 -0.895 7.973 1.00 0.00 N ATOM 287 CZ ARG A 21 -3.281 -0.880 9.280 1.00 0.00 C ATOM 288 NH1 ARG A 21 -3.129 -1.991 9.948 1.00 0.00 N ATOM 289 NH2 ARG A 21 -3.413 0.251 9.920 1.00 0.00 N ATOM 0 H ARG A 21 -1.013 -0.320 2.955 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.948 -2.601 3.240 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.475 -2.019 5.232 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.180 -0.415 5.234 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.398 -1.281 5.713 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.914 -2.926 5.352 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.774 -2.950 7.700 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.122 -2.530 7.291 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.413 -0.023 7.456 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.024 -2.875 9.450 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.115 -1.975 10.968 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.530 1.121 9.400 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.399 0.265 10.940 1.00 0.00 H new ATOM 303 N SER A 22 -5.009 -1.032 3.275 1.00 0.00 N ATOM 304 CA SER A 22 -6.151 -0.146 2.917 1.00 0.00 C ATOM 305 C SER A 22 -6.133 0.120 1.410 1.00 0.00 C ATOM 306 O SER A 22 -6.854 0.959 0.911 1.00 0.00 O ATOM 307 CB SER A 22 -6.029 1.178 3.672 1.00 0.00 C ATOM 308 OG SER A 22 -7.175 1.976 3.410 1.00 0.00 O ATOM 0 H SER A 22 -5.268 -1.942 3.656 1.00 0.00 H new ATOM 0 HA SER A 22 -7.088 -0.631 3.190 1.00 0.00 H new ATOM 0 HB2 SER A 22 -5.938 0.992 4.742 1.00 0.00 H new ATOM 0 HB3 SER A 22 -5.126 1.705 3.362 1.00 0.00 H new ATOM 0 HG SER A 22 -7.430 1.883 2.468 1.00 0.00 H new ATOM 314 N GLY A 23 -5.320 -0.596 0.682 1.00 0.00 N ATOM 315 CA GLY A 23 -5.263 -0.389 -0.791 1.00 0.00 C ATOM 316 C GLY A 23 -4.138 0.586 -1.149 1.00 0.00 C ATOM 317 O GLY A 23 -3.864 0.823 -2.308 1.00 0.00 O ATOM 0 H GLY A 23 -4.694 -1.315 1.044 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.100 -1.343 -1.293 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.217 -0.000 -1.147 1.00 0.00 H new ATOM 321 N LYS A 24 -3.488 1.172 -0.176 1.00 0.00 N ATOM 322 CA LYS A 24 -2.401 2.137 -0.508 1.00 0.00 C ATOM 323 C LYS A 24 -1.182 1.908 0.375 1.00 0.00 C ATOM 324 O LYS A 24 -1.277 1.405 1.477 1.00 0.00 O ATOM 325 CB LYS A 24 -2.899 3.568 -0.298 1.00 0.00 C ATOM 326 CG LYS A 24 -4.293 3.717 -0.899 1.00 0.00 C ATOM 327 CD LYS A 24 -5.086 4.755 -0.104 1.00 0.00 C ATOM 328 CE LYS A 24 -5.406 5.950 -1.002 1.00 0.00 C ATOM 329 NZ LYS A 24 -4.406 7.029 -0.765 1.00 0.00 N ATOM 0 H LYS A 24 -3.660 1.026 0.819 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.119 1.984 -1.550 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.924 3.803 0.766 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.213 4.275 -0.765 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.219 4.022 -1.943 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.811 2.758 -0.883 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.008 4.313 0.273 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.511 5.082 0.763 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.389 5.647 -2.049 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.411 6.318 -0.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.622 7.843 -1.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.443 7.324 0.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.454 6.674 -0.986 1.00 0.00 H new ATOM 343 N CYS A 25 -0.033 2.288 -0.109 1.00 0.00 N ATOM 344 CA CYS A 25 1.207 2.108 0.695 1.00 0.00 C ATOM 345 C CYS A 25 1.029 2.797 2.049 1.00 0.00 C ATOM 346 O CYS A 25 0.023 3.432 2.297 1.00 0.00 O ATOM 347 CB CYS A 25 2.394 2.740 -0.037 1.00 0.00 C ATOM 348 SG CYS A 25 3.441 1.434 -0.729 1.00 0.00 S ATOM 0 H CYS A 25 0.101 2.715 -1.026 1.00 0.00 H new ATOM 0 HA CYS A 25 1.395 1.044 0.839 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.038 3.395 -0.832 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.972 3.358 0.650 1.00 0.00 H new HETATM 353 N NH2 A 26 1.976 2.704 2.940 1.00 0.00 N TER 355 NH2 A 26