USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 185 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -166:sc= -0.0364 (180deg=-0.264) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -42:sc= 0.0754 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -103:sc= 0.00678 USER MOD Single : A 20 LYS NZ :NH3+ -161:sc= 1.25 (180deg=1.2) USER MOD Single : A 23 ASN : amide:sc= -0.221 X(o=-0.22,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 16.445 25.345 28.592 1.00 0.00 N ATOM 2 CA LYS A 1 16.278 24.843 27.211 1.00 0.00 C ATOM 3 C LYS A 1 17.589 24.548 26.567 1.00 0.00 C ATOM 4 O LYS A 1 18.438 25.438 26.580 1.00 0.00 O ATOM 5 CB LYS A 1 15.469 25.879 26.412 1.00 0.00 C ATOM 6 CG LYS A 1 15.295 25.528 24.932 1.00 0.00 C ATOM 7 CD LYS A 1 14.149 26.275 24.245 1.00 0.00 C ATOM 8 CE LYS A 1 12.738 25.815 24.617 1.00 0.00 C ATOM 9 NZ LYS A 1 12.541 24.392 24.264 1.00 0.00 N ATOM 0 H1 LYS A 1 15.511 25.539 29.006 1.00 0.00 H new ATOM 0 H2 LYS A 1 16.936 24.629 29.165 1.00 0.00 H new ATOM 0 H3 LYS A 1 17.006 26.221 28.578 1.00 0.00 H new ATOM 0 HA LYS A 1 15.736 23.897 27.232 1.00 0.00 H new ATOM 0 HB2 LYS A 1 14.484 25.985 26.868 1.00 0.00 H new ATOM 0 HB3 LYS A 1 15.962 26.848 26.489 1.00 0.00 H new ATOM 0 HG2 LYS A 1 16.224 25.746 24.406 1.00 0.00 H new ATOM 0 HG3 LYS A 1 15.122 24.456 24.842 1.00 0.00 H new ATOM 0 HD2 LYS A 1 14.239 27.336 24.480 1.00 0.00 H new ATOM 0 HD3 LYS A 1 14.271 26.176 23.166 1.00 0.00 H new ATOM 0 HE2 LYS A 1 12.574 25.956 25.685 1.00 0.00 H new ATOM 0 HE3 LYS A 1 12.002 26.429 24.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 11.527 24.163 24.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 12.902 24.219 23.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 13.055 23.792 24.940 1.00 0.00 H new ATOM 25 N PRO A 2 17.870 23.428 25.970 1.00 0.00 N ATOM 26 CA PRO A 2 19.129 23.190 25.325 1.00 0.00 C ATOM 27 C PRO A 2 19.404 24.033 24.129 1.00 0.00 C ATOM 28 O PRO A 2 18.599 24.098 23.201 1.00 0.00 O ATOM 29 CB PRO A 2 19.100 21.717 24.920 1.00 0.00 C ATOM 30 CG PRO A 2 18.225 21.088 26.016 1.00 0.00 C ATOM 31 CD PRO A 2 17.165 22.181 26.221 1.00 0.00 C ATOM 0 HA PRO A 2 19.928 23.450 26.019 1.00 0.00 H new ATOM 0 HB2 PRO A 2 18.671 21.577 23.928 1.00 0.00 H new ATOM 0 HB3 PRO A 2 20.099 21.282 24.899 1.00 0.00 H new ATOM 0 HG2 PRO A 2 17.785 20.143 25.698 1.00 0.00 H new ATOM 0 HG3 PRO A 2 18.789 20.887 26.927 1.00 0.00 H new ATOM 0 HD2 PRO A 2 16.327 22.054 25.535 1.00 0.00 H new ATOM 0 HD3 PRO A 2 16.757 22.153 27.231 1.00 0.00 H new ATOM 39 N LYS A 3 20.587 24.674 24.104 1.00 0.00 N ATOM 40 CA LYS A 3 21.016 25.483 23.006 1.00 0.00 C ATOM 41 C LYS A 3 21.564 24.642 21.904 1.00 0.00 C ATOM 42 O LYS A 3 21.320 24.939 20.735 1.00 0.00 O ATOM 43 CB LYS A 3 22.016 26.553 23.476 1.00 0.00 C ATOM 44 CG LYS A 3 22.434 27.529 22.375 1.00 0.00 C ATOM 45 CD LYS A 3 22.908 28.882 22.906 1.00 0.00 C ATOM 46 CE LYS A 3 21.751 29.791 23.327 1.00 0.00 C ATOM 47 NZ LYS A 3 22.273 31.064 23.875 1.00 0.00 N ATOM 0 H LYS A 3 21.262 24.628 24.867 1.00 0.00 H new ATOM 0 HA LYS A 3 20.150 26.007 22.603 1.00 0.00 H new ATOM 0 HB2 LYS A 3 21.574 27.115 24.299 1.00 0.00 H new ATOM 0 HB3 LYS A 3 22.905 26.059 23.869 1.00 0.00 H new ATOM 0 HG2 LYS A 3 23.233 27.079 21.786 1.00 0.00 H new ATOM 0 HG3 LYS A 3 21.592 27.687 21.702 1.00 0.00 H new ATOM 0 HD2 LYS A 3 23.567 28.722 23.759 1.00 0.00 H new ATOM 0 HD3 LYS A 3 23.497 29.383 22.138 1.00 0.00 H new ATOM 0 HE2 LYS A 3 21.107 29.992 22.471 1.00 0.00 H new ATOM 0 HE3 LYS A 3 21.138 29.289 24.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 21.478 31.672 24.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 22.869 30.867 24.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 22.839 31.548 23.149 1.00 0.00 H new ATOM 61 N CYS A 4 22.247 23.537 22.251 1.00 0.00 N ATOM 62 CA CYS A 4 22.781 22.541 21.375 1.00 0.00 C ATOM 63 C CYS A 4 23.731 22.983 20.317 1.00 0.00 C ATOM 64 O CYS A 4 23.897 24.155 19.984 1.00 0.00 O ATOM 65 CB CYS A 4 21.730 21.576 20.796 1.00 0.00 C ATOM 66 SG CYS A 4 20.626 22.238 19.515 1.00 0.00 S ATOM 0 H CYS A 4 22.441 23.324 23.229 1.00 0.00 H new ATOM 0 HA CYS A 4 23.405 21.994 22.082 1.00 0.00 H new ATOM 0 HB2 CYS A 4 22.253 20.714 20.381 1.00 0.00 H new ATOM 0 HB3 CYS A 4 21.115 21.211 21.618 1.00 0.00 H new ATOM 71 N GLY A 5 24.484 22.006 19.778 1.00 0.00 N ATOM 72 CA GLY A 5 25.409 22.215 18.708 1.00 0.00 C ATOM 73 C GLY A 5 26.708 22.792 19.155 1.00 0.00 C ATOM 74 O GLY A 5 27.573 23.080 18.329 1.00 0.00 O ATOM 0 H GLY A 5 24.447 21.038 20.098 1.00 0.00 H new ATOM 0 HA2 GLY A 5 25.595 21.265 18.207 1.00 0.00 H new ATOM 0 HA3 GLY A 5 24.958 22.881 17.972 1.00 0.00 H new ATOM 78 N LEU A 6 26.867 22.966 20.479 1.00 0.00 N ATOM 79 CA LEU A 6 27.942 23.700 21.069 1.00 0.00 C ATOM 80 C LEU A 6 29.008 22.734 21.460 1.00 0.00 C ATOM 81 O LEU A 6 29.639 22.109 20.611 1.00 0.00 O ATOM 82 CB LEU A 6 27.490 24.525 22.287 1.00 0.00 C ATOM 83 CG LEU A 6 26.448 25.604 21.945 1.00 0.00 C ATOM 84 CD1 LEU A 6 25.848 26.166 23.244 1.00 0.00 C ATOM 85 CD2 LEU A 6 27.024 26.734 21.076 1.00 0.00 C ATOM 0 H LEU A 6 26.220 22.579 21.166 1.00 0.00 H new ATOM 0 HA LEU A 6 28.320 24.414 20.337 1.00 0.00 H new ATOM 0 HB2 LEU A 6 27.073 23.853 23.037 1.00 0.00 H new ATOM 0 HB3 LEU A 6 28.361 25.002 22.736 1.00 0.00 H new ATOM 0 HG LEU A 6 25.665 25.132 21.351 1.00 0.00 H new ATOM 0 HD11 LEU A 6 25.110 26.931 23.003 1.00 0.00 H new ATOM 0 HD12 LEU A 6 25.368 25.361 23.801 1.00 0.00 H new ATOM 0 HD13 LEU A 6 26.640 26.605 23.850 1.00 0.00 H new ATOM 0 HD21 LEU A 6 26.244 27.466 20.867 1.00 0.00 H new ATOM 0 HD22 LEU A 6 27.844 27.219 21.606 1.00 0.00 H new ATOM 0 HD23 LEU A 6 27.394 26.319 20.138 1.00 0.00 H new ATOM 97 N CYS A 7 29.189 22.532 22.778 1.00 0.00 N ATOM 98 CA CYS A 7 30.148 21.598 23.281 1.00 0.00 C ATOM 99 C CYS A 7 29.627 20.842 24.454 1.00 0.00 C ATOM 100 O CYS A 7 29.127 21.410 25.423 1.00 0.00 O ATOM 101 CB CYS A 7 31.471 22.224 23.752 1.00 0.00 C ATOM 102 SG CYS A 7 32.279 23.290 22.524 1.00 0.00 S ATOM 0 H CYS A 7 28.664 23.022 23.502 1.00 0.00 H new ATOM 0 HA CYS A 7 30.334 20.956 22.420 1.00 0.00 H new ATOM 0 HB2 CYS A 7 31.282 22.808 24.653 1.00 0.00 H new ATOM 0 HB3 CYS A 7 32.158 21.425 24.029 1.00 0.00 H new ATOM 107 N ARG A 8 29.669 19.504 24.316 1.00 0.00 N ATOM 108 CA ARG A 8 29.127 18.492 25.167 1.00 0.00 C ATOM 109 C ARG A 8 27.662 18.677 25.374 1.00 0.00 C ATOM 110 O ARG A 8 27.036 18.191 26.314 1.00 0.00 O ATOM 111 CB ARG A 8 29.924 18.338 26.473 1.00 0.00 C ATOM 112 CG ARG A 8 29.702 17.015 27.208 1.00 0.00 C ATOM 113 CD ARG A 8 30.684 16.785 28.360 1.00 0.00 C ATOM 114 NE ARG A 8 30.267 15.519 29.026 1.00 0.00 N ATOM 115 CZ ARG A 8 31.014 14.884 29.975 1.00 0.00 C ATOM 116 NH1 ARG A 8 32.254 15.332 30.328 1.00 0.00 N ATOM 117 NH2 ARG A 8 30.511 13.756 30.557 1.00 0.00 N ATOM 0 H ARG A 8 30.139 19.088 23.512 1.00 0.00 H new ATOM 0 HA ARG A 8 29.238 17.536 24.655 1.00 0.00 H new ATOM 0 HB2 ARG A 8 30.986 18.439 26.248 1.00 0.00 H new ATOM 0 HB3 ARG A 8 29.661 19.158 27.142 1.00 0.00 H new ATOM 0 HG2 ARG A 8 28.684 16.991 27.598 1.00 0.00 H new ATOM 0 HG3 ARG A 8 29.790 16.194 26.497 1.00 0.00 H new ATOM 0 HD2 ARG A 8 31.706 16.710 27.989 1.00 0.00 H new ATOM 0 HD3 ARG A 8 30.660 17.619 29.062 1.00 0.00 H new ATOM 0 HE ARG A 8 29.374 15.104 28.758 1.00 0.00 H new ATOM 0 HH11 ARG A 8 32.644 16.161 29.879 1.00 0.00 H new ATOM 0 HH12 ARG A 8 32.791 14.838 31.041 1.00 0.00 H new ATOM 0 HH21 ARG A 8 29.594 13.405 30.280 1.00 0.00 H new ATOM 0 HH22 ARG A 8 31.052 13.265 31.269 1.00 0.00 H new ATOM 131 N TYR A 9 27.036 19.437 24.459 1.00 0.00 N ATOM 132 CA TYR A 9 25.831 20.119 24.816 1.00 0.00 C ATOM 133 C TYR A 9 24.645 19.292 24.451 1.00 0.00 C ATOM 134 O TYR A 9 23.858 18.821 25.271 1.00 0.00 O ATOM 135 CB TYR A 9 25.821 21.492 24.126 1.00 0.00 C ATOM 136 CG TYR A 9 25.248 22.521 25.040 1.00 0.00 C ATOM 137 CD1 TYR A 9 23.897 22.565 25.289 1.00 0.00 C ATOM 138 CD2 TYR A 9 26.086 23.392 25.697 1.00 0.00 C ATOM 139 CE1 TYR A 9 23.386 23.484 26.176 1.00 0.00 C ATOM 140 CE2 TYR A 9 25.579 24.321 26.572 1.00 0.00 C ATOM 141 CZ TYR A 9 24.225 24.368 26.812 1.00 0.00 C ATOM 142 OH TYR A 9 23.717 25.330 27.710 1.00 0.00 O ATOM 0 H TYR A 9 27.351 19.578 23.499 1.00 0.00 H new ATOM 0 HA TYR A 9 25.784 20.277 25.894 1.00 0.00 H new ATOM 0 HB2 TYR A 9 26.835 21.772 23.841 1.00 0.00 H new ATOM 0 HB3 TYR A 9 25.234 21.442 23.209 1.00 0.00 H new ATOM 0 HD1 TYR A 9 23.234 21.876 24.787 1.00 0.00 H new ATOM 0 HD2 TYR A 9 27.151 23.345 25.523 1.00 0.00 H new ATOM 0 HE1 TYR A 9 22.324 23.511 26.373 1.00 0.00 H new ATOM 0 HE2 TYR A 9 26.241 25.013 27.071 1.00 0.00 H new ATOM 0 HH TYR A 9 24.455 25.868 28.065 1.00 0.00 H new ATOM 152 N ARG A 10 24.544 19.074 23.128 1.00 0.00 N ATOM 153 CA ARG A 10 23.997 17.922 22.481 1.00 0.00 C ATOM 154 C ARG A 10 24.247 18.285 21.057 1.00 0.00 C ATOM 155 O ARG A 10 24.634 19.414 20.760 1.00 0.00 O ATOM 156 CB ARG A 10 22.584 17.387 22.769 1.00 0.00 C ATOM 157 CG ARG A 10 21.390 18.313 22.537 1.00 0.00 C ATOM 158 CD ARG A 10 20.053 17.589 22.358 1.00 0.00 C ATOM 159 NE ARG A 10 20.034 16.433 23.300 1.00 0.00 N ATOM 160 CZ ARG A 10 19.227 15.345 23.130 1.00 0.00 C ATOM 161 NH1 ARG A 10 18.081 15.398 22.390 1.00 0.00 N ATOM 162 NH2 ARG A 10 19.598 14.166 23.706 1.00 0.00 N ATOM 0 H ARG A 10 24.874 19.765 22.454 1.00 0.00 H new ATOM 0 HA ARG A 10 24.468 17.026 22.884 1.00 0.00 H new ATOM 0 HB2 ARG A 10 22.436 16.497 22.158 1.00 0.00 H new ATOM 0 HB3 ARG A 10 22.557 17.067 23.811 1.00 0.00 H new ATOM 0 HG2 ARG A 10 21.308 18.998 23.381 1.00 0.00 H new ATOM 0 HG3 ARG A 10 21.582 18.919 21.652 1.00 0.00 H new ATOM 0 HD2 ARG A 10 19.222 18.264 22.564 1.00 0.00 H new ATOM 0 HD3 ARG A 10 19.938 17.246 21.330 1.00 0.00 H new ATOM 0 HE ARG A 10 20.654 16.456 24.110 1.00 0.00 H new ATOM 0 HH11 ARG A 10 17.803 16.271 21.942 1.00 0.00 H new ATOM 0 HH12 ARG A 10 17.503 14.564 22.285 1.00 0.00 H new ATOM 0 HH21 ARG A 10 20.460 14.112 24.248 1.00 0.00 H new ATOM 0 HH22 ARG A 10 19.013 13.338 23.595 1.00 0.00 H new ATOM 176 N CYS A 11 24.099 17.345 20.107 1.00 0.00 N ATOM 177 CA CYS A 11 24.013 17.642 18.710 1.00 0.00 C ATOM 178 C CYS A 11 22.606 18.041 18.421 1.00 0.00 C ATOM 179 O CYS A 11 21.674 17.470 18.983 1.00 0.00 O ATOM 180 CB CYS A 11 24.433 16.426 17.868 1.00 0.00 C ATOM 181 SG CYS A 11 25.708 15.456 18.725 1.00 0.00 S ATOM 0 H CYS A 11 24.037 16.349 20.316 1.00 0.00 H new ATOM 0 HA CYS A 11 24.692 18.454 18.449 1.00 0.00 H new ATOM 0 HB2 CYS A 11 23.564 15.798 17.669 1.00 0.00 H new ATOM 0 HB3 CYS A 11 24.812 16.760 16.902 1.00 0.00 H new ATOM 186 N CYS A 12 22.351 19.067 17.589 1.00 0.00 N ATOM 187 CA CYS A 12 21.010 19.531 17.414 1.00 0.00 C ATOM 188 C CYS A 12 20.148 18.576 16.663 1.00 0.00 C ATOM 189 O CYS A 12 19.130 18.126 17.184 1.00 0.00 O ATOM 190 CB CYS A 12 20.917 20.929 16.777 1.00 0.00 C ATOM 191 SG CYS A 12 21.678 22.238 17.781 1.00 0.00 S ATOM 0 H CYS A 12 23.057 19.566 17.048 1.00 0.00 H new ATOM 0 HA CYS A 12 20.628 19.604 18.432 1.00 0.00 H new ATOM 0 HB2 CYS A 12 21.398 20.906 15.799 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.868 21.174 16.610 1.00 0.00 H new ATOM 196 N SER A 13 20.521 18.194 15.429 1.00 0.00 N ATOM 197 CA SER A 13 19.889 17.118 14.732 1.00 0.00 C ATOM 198 C SER A 13 20.854 16.029 14.408 1.00 0.00 C ATOM 199 O SER A 13 20.509 15.019 13.797 1.00 0.00 O ATOM 200 CB SER A 13 19.231 17.625 13.437 1.00 0.00 C ATOM 201 OG SER A 13 18.237 16.739 12.942 1.00 0.00 O ATOM 0 H SER A 13 21.275 18.640 14.906 1.00 0.00 H new ATOM 0 HA SER A 13 19.124 16.711 15.393 1.00 0.00 H new ATOM 0 HB2 SER A 13 18.782 18.601 13.621 1.00 0.00 H new ATOM 0 HB3 SER A 13 19.998 17.765 12.676 1.00 0.00 H new ATOM 0 HG SER A 13 18.552 15.815 13.026 1.00 0.00 H new ATOM 207 N GLY A 14 22.126 16.172 14.820 1.00 0.00 N ATOM 208 CA GLY A 14 23.184 15.272 14.481 1.00 0.00 C ATOM 209 C GLY A 14 24.107 15.860 13.469 1.00 0.00 C ATOM 210 O GLY A 14 24.476 15.214 12.488 1.00 0.00 O ATOM 0 H GLY A 14 22.429 16.945 15.412 1.00 0.00 H new ATOM 0 HA2 GLY A 14 23.745 15.016 15.380 1.00 0.00 H new ATOM 0 HA3 GLY A 14 22.762 14.345 14.093 1.00 0.00 H new ATOM 214 N GLY A 15 24.529 17.120 13.675 1.00 0.00 N ATOM 215 CA GLY A 15 25.302 17.861 12.726 1.00 0.00 C ATOM 216 C GLY A 15 25.537 19.215 13.302 1.00 0.00 C ATOM 217 O GLY A 15 24.727 20.128 13.147 1.00 0.00 O ATOM 0 H GLY A 15 24.326 17.640 14.529 1.00 0.00 H new ATOM 0 HA2 GLY A 15 26.249 17.359 12.527 1.00 0.00 H new ATOM 0 HA3 GLY A 15 24.774 17.935 11.775 1.00 0.00 H new ATOM 221 N CYS A 16 26.629 19.338 14.078 1.00 0.00 N ATOM 222 CA CYS A 16 27.015 20.468 14.863 1.00 0.00 C ATOM 223 C CYS A 16 27.345 21.725 14.136 1.00 0.00 C ATOM 224 O CYS A 16 27.666 21.760 12.948 1.00 0.00 O ATOM 225 CB CYS A 16 28.266 20.118 15.685 1.00 0.00 C ATOM 226 SG CYS A 16 27.870 19.048 17.097 1.00 0.00 S ATOM 0 H CYS A 16 27.301 18.575 14.162 1.00 0.00 H new ATOM 0 HA CYS A 16 26.120 20.672 15.451 1.00 0.00 H new ATOM 0 HB2 CYS A 16 28.994 19.620 15.045 1.00 0.00 H new ATOM 0 HB3 CYS A 16 28.733 21.035 16.044 1.00 0.00 H new ATOM 231 N SER A 17 27.348 22.830 14.903 1.00 0.00 N ATOM 232 CA SER A 17 27.958 24.071 14.538 1.00 0.00 C ATOM 233 C SER A 17 29.369 24.101 15.012 1.00 0.00 C ATOM 234 O SER A 17 30.291 24.348 14.236 1.00 0.00 O ATOM 235 CB SER A 17 27.250 25.292 15.150 1.00 0.00 C ATOM 236 OG SER A 17 25.894 25.349 14.732 1.00 0.00 O ATOM 0 H SER A 17 26.904 22.859 15.821 1.00 0.00 H new ATOM 0 HA SER A 17 27.890 24.131 13.452 1.00 0.00 H new ATOM 0 HB2 SER A 17 27.298 25.239 16.238 1.00 0.00 H new ATOM 0 HB3 SER A 17 27.766 26.205 14.852 1.00 0.00 H new ATOM 0 HG SER A 17 25.461 26.131 15.133 1.00 0.00 H new ATOM 242 N SER A 18 29.612 23.837 16.309 1.00 0.00 N ATOM 243 CA SER A 18 30.880 24.120 16.905 1.00 0.00 C ATOM 244 C SER A 18 31.809 22.956 16.852 1.00 0.00 C ATOM 245 O SER A 18 32.847 23.013 16.196 1.00 0.00 O ATOM 246 CB SER A 18 30.751 24.610 18.358 1.00 0.00 C ATOM 247 OG SER A 18 31.995 25.005 18.917 1.00 0.00 O ATOM 0 H SER A 18 28.928 23.427 16.945 1.00 0.00 H new ATOM 0 HA SER A 18 31.304 24.926 16.305 1.00 0.00 H new ATOM 0 HB2 SER A 18 30.059 25.451 18.393 1.00 0.00 H new ATOM 0 HB3 SER A 18 30.319 23.816 18.968 1.00 0.00 H new ATOM 0 HG SER A 18 32.322 24.302 19.517 1.00 0.00 H new ATOM 253 N GLY A 19 31.490 21.854 17.557 1.00 0.00 N ATOM 254 CA GLY A 19 32.377 20.742 17.698 1.00 0.00 C ATOM 255 C GLY A 19 32.279 19.756 16.587 1.00 0.00 C ATOM 256 O GLY A 19 32.858 19.969 15.522 1.00 0.00 O ATOM 0 H GLY A 19 30.598 21.734 18.038 1.00 0.00 H new ATOM 0 HA2 GLY A 19 33.401 21.110 17.756 1.00 0.00 H new ATOM 0 HA3 GLY A 19 32.166 20.237 18.640 1.00 0.00 H new ATOM 260 N LYS A 20 31.550 18.652 16.834 1.00 0.00 N ATOM 261 CA LYS A 20 31.258 17.570 15.946 1.00 0.00 C ATOM 262 C LYS A 20 30.847 16.427 16.808 1.00 0.00 C ATOM 263 O LYS A 20 31.648 15.815 17.515 1.00 0.00 O ATOM 264 CB LYS A 20 32.334 17.118 14.944 1.00 0.00 C ATOM 265 CG LYS A 20 32.107 17.717 13.555 1.00 0.00 C ATOM 266 CD LYS A 20 33.256 17.500 12.568 1.00 0.00 C ATOM 267 CE LYS A 20 34.620 18.035 13.002 1.00 0.00 C ATOM 268 NZ LYS A 20 34.526 19.449 13.429 1.00 0.00 N ATOM 0 H LYS A 20 31.124 18.506 17.749 1.00 0.00 H new ATOM 0 HA LYS A 20 30.487 17.944 15.272 1.00 0.00 H new ATOM 0 HB2 LYS A 20 33.318 17.412 15.310 1.00 0.00 H new ATOM 0 HB3 LYS A 20 32.332 16.030 14.875 1.00 0.00 H new ATOM 0 HG2 LYS A 20 31.198 17.287 13.133 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.934 18.788 13.660 1.00 0.00 H new ATOM 0 HD2 LYS A 20 33.350 16.431 12.380 1.00 0.00 H new ATOM 0 HD3 LYS A 20 32.989 17.968 11.621 1.00 0.00 H new ATOM 0 HE2 LYS A 20 35.008 17.429 13.821 1.00 0.00 H new ATOM 0 HE3 LYS A 20 35.328 17.947 12.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 35.472 19.881 13.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 33.895 19.965 12.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 34.145 19.495 14.396 1.00 0.00 H new ATOM 282 N CYS A 21 29.528 16.163 16.815 1.00 0.00 N ATOM 283 CA CYS A 21 28.769 15.152 17.483 1.00 0.00 C ATOM 284 C CYS A 21 29.483 13.885 17.807 1.00 0.00 C ATOM 285 O CYS A 21 29.950 13.150 16.938 1.00 0.00 O ATOM 286 CB CYS A 21 27.566 14.806 16.588 1.00 0.00 C ATOM 287 SG CYS A 21 26.210 13.960 17.451 1.00 0.00 S ATOM 0 H CYS A 21 28.905 16.754 16.265 1.00 0.00 H new ATOM 0 HA CYS A 21 28.504 15.580 18.450 1.00 0.00 H new ATOM 0 HB2 CYS A 21 27.182 15.725 16.145 1.00 0.00 H new ATOM 0 HB3 CYS A 21 27.908 14.175 15.767 1.00 0.00 H new ATOM 292 N VAL A 22 29.569 13.566 19.112 1.00 0.00 N ATOM 293 CA VAL A 22 30.285 12.434 19.613 1.00 0.00 C ATOM 294 C VAL A 22 29.551 11.164 19.348 1.00 0.00 C ATOM 295 O VAL A 22 30.140 10.097 19.181 1.00 0.00 O ATOM 296 CB VAL A 22 30.651 12.610 21.056 1.00 0.00 C ATOM 297 CG1 VAL A 22 29.593 12.130 22.064 1.00 0.00 C ATOM 298 CG2 VAL A 22 32.001 11.921 21.319 1.00 0.00 C ATOM 0 H VAL A 22 29.123 14.118 19.845 1.00 0.00 H new ATOM 0 HA VAL A 22 31.226 12.362 19.067 1.00 0.00 H new ATOM 0 HB VAL A 22 30.718 13.685 21.223 1.00 0.00 H new ATOM 0 HG11 VAL A 22 29.953 12.301 23.079 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.666 12.683 21.910 1.00 0.00 H new ATOM 0 HG13 VAL A 22 29.409 11.066 21.919 1.00 0.00 H new ATOM 0 HG21 VAL A 22 32.274 12.045 22.367 1.00 0.00 H new ATOM 0 HG22 VAL A 22 31.918 10.859 21.088 1.00 0.00 H new ATOM 0 HG23 VAL A 22 32.768 12.371 20.688 1.00 0.00 H new ATOM 308 N ASN A 23 28.216 11.307 19.275 1.00 0.00 N ATOM 309 CA ASN A 23 27.186 10.345 19.031 1.00 0.00 C ATOM 310 C ASN A 23 25.937 10.968 19.557 1.00 0.00 C ATOM 311 O ASN A 23 24.868 10.872 18.956 1.00 0.00 O ATOM 312 CB ASN A 23 27.419 8.959 19.651 1.00 0.00 C ATOM 313 CG ASN A 23 26.311 7.967 19.327 1.00 0.00 C ATOM 314 OD1 ASN A 23 25.740 7.332 20.212 1.00 0.00 O ATOM 315 ND2 ASN A 23 25.978 7.824 18.015 1.00 0.00 N ATOM 0 H ASN A 23 27.806 12.232 19.407 1.00 0.00 H new ATOM 0 HA ASN A 23 27.146 10.128 17.963 1.00 0.00 H new ATOM 0 HB2 ASN A 23 28.369 8.563 19.294 1.00 0.00 H new ATOM 0 HB3 ASN A 23 27.503 9.061 20.733 1.00 0.00 H new ATOM 0 HD21 ASN A 23 25.237 7.177 17.744 1.00 0.00 H new ATOM 0 HD22 ASN A 23 26.469 8.364 17.302 1.00 0.00 H new ATOM 322 N GLY A 24 26.040 11.665 20.702 1.00 0.00 N ATOM 323 CA GLY A 24 24.892 12.183 21.380 1.00 0.00 C ATOM 324 C GLY A 24 25.127 13.503 22.030 1.00 0.00 C ATOM 325 O GLY A 24 24.285 14.009 22.771 1.00 0.00 O ATOM 0 H GLY A 24 26.927 11.871 21.162 1.00 0.00 H new ATOM 0 HA2 GLY A 24 24.073 12.279 20.668 1.00 0.00 H new ATOM 0 HA3 GLY A 24 24.574 11.466 22.137 1.00 0.00 H new ATOM 329 N ALA A 25 26.277 14.136 21.743 1.00 0.00 N ATOM 330 CA ALA A 25 26.590 15.455 22.198 1.00 0.00 C ATOM 331 C ALA A 25 27.823 15.869 21.470 1.00 0.00 C ATOM 332 O ALA A 25 28.687 15.066 21.121 1.00 0.00 O ATOM 333 CB ALA A 25 26.824 15.551 23.716 1.00 0.00 C ATOM 0 H ALA A 25 27.014 13.717 21.176 1.00 0.00 H new ATOM 0 HA ALA A 25 25.739 16.106 21.997 1.00 0.00 H new ATOM 0 HB1 ALA A 25 27.056 16.582 23.984 1.00 0.00 H new ATOM 0 HB2 ALA A 25 25.925 15.233 24.244 1.00 0.00 H new ATOM 0 HB3 ALA A 25 27.657 14.907 23.997 1.00 0.00 H new ATOM 339 N CYS A 26 27.891 17.168 21.129 1.00 0.00 N ATOM 340 CA CYS A 26 28.915 17.762 20.326 1.00 0.00 C ATOM 341 C CYS A 26 30.291 17.765 20.897 1.00 0.00 C ATOM 342 O CYS A 26 30.543 18.343 21.953 1.00 0.00 O ATOM 343 CB CYS A 26 28.455 19.205 20.065 1.00 0.00 C ATOM 344 SG CYS A 26 29.088 19.868 18.497 1.00 0.00 S ATOM 0 H CYS A 26 27.189 17.843 21.432 1.00 0.00 H new ATOM 0 HA CYS A 26 29.021 17.153 19.428 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.366 19.239 20.056 1.00 0.00 H new ATOM 0 HB3 CYS A 26 28.787 19.842 20.885 1.00 0.00 H new ATOM 349 N ASP A 27 31.226 17.103 20.191 1.00 0.00 N ATOM 350 CA ASP A 27 32.589 16.870 20.555 1.00 0.00 C ATOM 351 C ASP A 27 33.492 17.905 19.978 1.00 0.00 C ATOM 352 O ASP A 27 34.039 17.810 18.880 1.00 0.00 O ATOM 353 CB ASP A 27 33.039 15.445 20.192 1.00 0.00 C ATOM 354 CG ASP A 27 34.120 14.927 21.131 1.00 0.00 C ATOM 355 OD1 ASP A 27 33.914 14.979 22.373 1.00 0.00 O ATOM 356 OD2 ASP A 27 35.169 14.443 20.628 1.00 0.00 O ATOM 0 H ASP A 27 31.005 16.695 19.283 1.00 0.00 H new ATOM 0 HA ASP A 27 32.656 16.955 21.640 1.00 0.00 H new ATOM 0 HB2 ASP A 27 32.180 14.775 20.225 1.00 0.00 H new ATOM 0 HB3 ASP A 27 33.413 15.434 19.168 1.00 0.00 H new ATOM 361 N CYS A 28 33.655 18.974 20.777 1.00 0.00 N ATOM 362 CA CYS A 28 34.590 20.047 20.633 1.00 0.00 C ATOM 363 C CYS A 28 35.976 19.681 21.041 1.00 0.00 C ATOM 364 O CYS A 28 36.920 20.399 20.716 1.00 0.00 O ATOM 365 CB CYS A 28 34.208 21.245 21.518 1.00 0.00 C ATOM 366 SG CYS A 28 32.639 21.999 21.001 1.00 0.00 S ATOM 0 H CYS A 28 33.073 19.097 21.606 1.00 0.00 H new ATOM 0 HA CYS A 28 34.559 20.289 19.571 1.00 0.00 H new ATOM 0 HB2 CYS A 28 34.129 20.919 22.555 1.00 0.00 H new ATOM 0 HB3 CYS A 28 35.000 21.993 21.478 1.00 0.00 H new ATOM 371 N SER A 29 36.087 18.582 21.809 1.00 0.00 N ATOM 372 CA SER A 29 37.219 17.996 22.455 1.00 0.00 C ATOM 373 C SER A 29 38.601 18.558 22.157 1.00 0.00 C ATOM 374 O SER A 29 39.111 18.424 21.013 1.00 0.00 O ATOM 375 CB SER A 29 37.237 16.476 22.222 1.00 0.00 C ATOM 376 OG SER A 29 38.020 15.771 23.173 1.00 0.00 O ATOM 377 OXT SER A 29 39.220 19.142 23.087 1.00 0.00 O ATOM 0 H SER A 29 35.253 18.027 22.001 1.00 0.00 H new ATOM 0 HA SER A 29 37.052 18.268 23.497 1.00 0.00 H new ATOM 0 HB2 SER A 29 36.215 16.099 22.252 1.00 0.00 H new ATOM 0 HB3 SER A 29 37.622 16.273 21.223 1.00 0.00 H new ATOM 0 HG SER A 29 37.991 14.812 22.974 1.00 0.00 H new TER 383 SER A 29