USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 182 hydrogens (2 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+ -141:sc= 0.504 (180deg=0.0398) USER MOD Single : A 2 LYS NZ :NH3+ -122:sc= 0.668 (180deg=-0.463) USER MOD Single : A 4 LYS NZ :NH3+ 156:sc= 1.32 (180deg=0.608) USER MOD Single : A 6 GLN : amide:sc= -1.58 K(o=-1.6,f=-0.25) USER MOD Single : A 7 SER OG : rot 33:sc= 0.37 USER MOD Single : A 10 LYS NZ :NH3+ -142:sc= -0.495 (180deg=-2.26!) USER MOD Single : A 11 THR OG1 : rot 2:sc= 0.696 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -64:sc= 0.879 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.743 -1.091 8.356 1.00 0.00 N ATOM 2 CA CYS A 1 10.390 -0.601 7.969 1.00 0.00 C ATOM 3 C CYS A 1 10.514 0.658 7.088 1.00 0.00 C ATOM 4 O CYS A 1 11.609 1.124 6.836 1.00 0.00 O ATOM 5 CB CYS A 1 9.592 -0.289 9.244 1.00 0.00 C ATOM 6 SG CYS A 1 10.430 0.550 10.614 1.00 0.00 S ATOM 0 H1 CYS A 1 11.755 -2.131 8.333 1.00 0.00 H new ATOM 0 H2 CYS A 1 12.450 -0.721 7.689 1.00 0.00 H new ATOM 0 H3 CYS A 1 11.969 -0.764 9.317 1.00 0.00 H new ATOM 0 HA CYS A 1 9.870 -1.367 7.394 1.00 0.00 H new ATOM 0 HB2 CYS A 1 8.736 0.322 8.957 1.00 0.00 H new ATOM 0 HB3 CYS A 1 9.198 -1.231 9.625 1.00 0.00 H new ATOM 13 N LYS A 2 9.391 1.178 6.646 1.00 0.00 N ATOM 14 CA LYS A 2 9.398 2.402 5.777 1.00 0.00 C ATOM 15 C LYS A 2 9.282 3.676 6.620 1.00 0.00 C ATOM 16 O LYS A 2 8.836 3.643 7.749 1.00 0.00 O ATOM 17 CB LYS A 2 8.210 2.366 4.776 1.00 0.00 C ATOM 18 CG LYS A 2 8.028 0.970 4.138 1.00 0.00 C ATOM 19 CD LYS A 2 9.069 0.751 3.022 1.00 0.00 C ATOM 20 CE LYS A 2 8.906 -0.666 2.443 1.00 0.00 C ATOM 21 NZ LYS A 2 9.209 -1.686 3.487 1.00 0.00 N ATOM 0 H LYS A 2 8.464 0.805 6.851 1.00 0.00 H new ATOM 0 HA LYS A 2 10.343 2.410 5.234 1.00 0.00 H new ATOM 0 HB2 LYS A 2 7.293 2.650 5.292 1.00 0.00 H new ATOM 0 HB3 LYS A 2 8.376 3.104 3.991 1.00 0.00 H new ATOM 0 HG2 LYS A 2 8.134 0.198 4.900 1.00 0.00 H new ATOM 0 HG3 LYS A 2 7.022 0.878 3.729 1.00 0.00 H new ATOM 0 HD2 LYS A 2 8.938 1.495 2.236 1.00 0.00 H new ATOM 0 HD3 LYS A 2 10.076 0.880 3.418 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.889 -0.802 2.076 1.00 0.00 H new ATOM 0 HE3 LYS A 2 9.573 -0.798 1.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.981 -2.300 3.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 9.496 -1.209 4.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.361 -2.261 3.667 1.00 0.00 H new ATOM 35 N LEU A 3 9.693 4.769 6.032 1.00 0.00 N ATOM 36 CA LEU A 3 9.651 6.091 6.707 1.00 0.00 C ATOM 37 C LEU A 3 8.265 6.715 6.454 1.00 0.00 C ATOM 38 O LEU A 3 7.674 6.484 5.416 1.00 0.00 O ATOM 39 CB LEU A 3 10.809 6.920 6.096 1.00 0.00 C ATOM 40 CG LEU A 3 11.396 7.966 7.074 1.00 0.00 C ATOM 41 CD1 LEU A 3 10.336 9.029 7.379 1.00 0.00 C ATOM 42 CD2 LEU A 3 11.908 7.302 8.379 1.00 0.00 C ATOM 0 H LEU A 3 10.066 4.796 5.083 1.00 0.00 H new ATOM 0 HA LEU A 3 9.783 6.038 7.788 1.00 0.00 H new ATOM 0 HB2 LEU A 3 11.603 6.244 5.779 1.00 0.00 H new ATOM 0 HB3 LEU A 3 10.449 7.430 5.202 1.00 0.00 H new ATOM 0 HG LEU A 3 12.255 8.441 6.601 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.748 9.767 8.068 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.039 9.523 6.454 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.466 8.555 7.833 1.00 0.00 H new ATOM 0 HD21 LEU A 3 12.313 8.067 9.042 1.00 0.00 H new ATOM 0 HD22 LEU A 3 11.083 6.792 8.876 1.00 0.00 H new ATOM 0 HD23 LEU A 3 12.688 6.580 8.138 1.00 0.00 H new ATOM 54 N LYS A 4 7.772 7.482 7.398 1.00 0.00 N ATOM 55 CA LYS A 4 6.433 8.126 7.219 1.00 0.00 C ATOM 56 C LYS A 4 6.534 9.047 5.992 1.00 0.00 C ATOM 57 O LYS A 4 7.355 9.943 5.959 1.00 0.00 O ATOM 58 CB LYS A 4 6.098 8.930 8.491 1.00 0.00 C ATOM 59 CG LYS A 4 4.593 9.297 8.499 1.00 0.00 C ATOM 60 CD LYS A 4 3.772 8.086 8.999 1.00 0.00 C ATOM 61 CE LYS A 4 2.268 8.399 8.922 1.00 0.00 C ATOM 62 NZ LYS A 4 1.497 7.124 8.914 1.00 0.00 N ATOM 0 H LYS A 4 8.238 7.689 8.282 1.00 0.00 H new ATOM 0 HA LYS A 4 5.643 7.392 7.063 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.344 8.345 9.377 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.703 9.836 8.529 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.421 10.158 9.144 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.271 9.580 7.497 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.000 7.208 8.395 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.050 7.847 10.026 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.969 9.012 9.772 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.051 8.974 8.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.534 7.299 9.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.450 6.753 7.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.968 6.430 9.528 1.00 0.00 H new ATOM 76 N GLY A 5 5.692 8.790 5.025 1.00 0.00 N ATOM 77 CA GLY A 5 5.694 9.608 3.771 1.00 0.00 C ATOM 78 C GLY A 5 6.500 8.885 2.680 1.00 0.00 C ATOM 79 O GLY A 5 6.913 9.499 1.715 1.00 0.00 O ATOM 0 H GLY A 5 4.997 8.044 5.049 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.671 9.773 3.432 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.127 10.589 3.966 1.00 0.00 H new ATOM 83 N GLN A 6 6.694 7.601 2.874 1.00 0.00 N ATOM 84 CA GLN A 6 7.465 6.760 1.902 1.00 0.00 C ATOM 85 C GLN A 6 6.534 5.872 1.067 1.00 0.00 C ATOM 86 O GLN A 6 5.412 5.600 1.450 1.00 0.00 O ATOM 87 CB GLN A 6 8.458 5.900 2.706 1.00 0.00 C ATOM 88 CG GLN A 6 9.497 5.231 1.786 1.00 0.00 C ATOM 89 CD GLN A 6 10.723 4.857 2.628 1.00 0.00 C ATOM 90 OE1 GLN A 6 11.594 5.668 2.875 1.00 0.00 O ATOM 91 NE2 GLN A 6 10.829 3.643 3.090 1.00 0.00 N ATOM 0 H GLN A 6 6.342 7.090 3.684 1.00 0.00 H new ATOM 0 HA GLN A 6 7.998 7.404 1.202 1.00 0.00 H new ATOM 0 HB2 GLN A 6 8.968 6.522 3.441 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.914 5.135 3.259 1.00 0.00 H new ATOM 0 HG2 GLN A 6 9.073 4.342 1.319 1.00 0.00 H new ATOM 0 HG3 GLN A 6 9.782 5.909 0.981 1.00 0.00 H new ATOM 0 HE21 GLN A 6 10.103 2.955 2.888 1.00 0.00 H new ATOM 0 HE22 GLN A 6 11.638 3.381 3.653 1.00 0.00 H new ATOM 100 N SER A 7 7.056 5.449 -0.057 1.00 0.00 N ATOM 101 CA SER A 7 6.307 4.576 -1.004 1.00 0.00 C ATOM 102 C SER A 7 5.871 3.243 -0.371 1.00 0.00 C ATOM 103 O SER A 7 6.686 2.465 0.088 1.00 0.00 O ATOM 104 CB SER A 7 7.208 4.324 -2.223 1.00 0.00 C ATOM 105 OG SER A 7 8.436 3.846 -1.687 1.00 0.00 O ATOM 0 H SER A 7 8.000 5.682 -0.364 1.00 0.00 H new ATOM 0 HA SER A 7 5.387 5.083 -1.294 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.762 3.593 -2.898 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.358 5.238 -2.797 1.00 0.00 H new ATOM 0 HG SER A 7 8.258 3.322 -0.878 1.00 0.00 H new ATOM 111 N CYS A 8 4.579 3.045 -0.375 1.00 0.00 N ATOM 112 CA CYS A 8 3.955 1.808 0.190 1.00 0.00 C ATOM 113 C CYS A 8 2.547 1.655 -0.412 1.00 0.00 C ATOM 114 O CYS A 8 2.214 2.314 -1.379 1.00 0.00 O ATOM 115 CB CYS A 8 3.875 1.960 1.710 1.00 0.00 C ATOM 116 SG CYS A 8 3.181 3.514 2.321 1.00 0.00 S ATOM 0 H CYS A 8 3.908 3.711 -0.759 1.00 0.00 H new ATOM 0 HA CYS A 8 4.544 0.923 -0.051 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.277 1.139 2.106 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.879 1.849 2.119 1.00 0.00 H new ATOM 121 N ARG A 9 1.765 0.787 0.180 1.00 0.00 N ATOM 122 CA ARG A 9 0.368 0.539 -0.297 1.00 0.00 C ATOM 123 C ARG A 9 -0.547 0.336 0.915 1.00 0.00 C ATOM 124 O ARG A 9 -0.121 -0.185 1.928 1.00 0.00 O ATOM 125 CB ARG A 9 0.358 -0.723 -1.199 1.00 0.00 C ATOM 126 CG ARG A 9 -0.199 -0.350 -2.588 1.00 0.00 C ATOM 127 CD ARG A 9 -0.254 -1.608 -3.476 1.00 0.00 C ATOM 128 NE ARG A 9 -0.814 -1.224 -4.811 1.00 0.00 N ATOM 129 CZ ARG A 9 -2.102 -1.062 -5.003 1.00 0.00 C ATOM 130 NH1 ARG A 9 -2.950 -1.232 -4.024 1.00 0.00 N ATOM 131 NH2 ARG A 9 -2.504 -0.729 -6.198 1.00 0.00 N ATOM 0 H ARG A 9 2.040 0.229 0.988 1.00 0.00 H new ATOM 0 HA ARG A 9 0.008 1.391 -0.874 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.367 -1.124 -1.294 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.254 -1.503 -0.746 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.195 0.081 -2.488 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.431 0.408 -3.052 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.743 -2.034 -3.592 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.875 -2.373 -3.011 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.175 -1.084 -5.594 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.613 -1.494 -3.097 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.949 -1.103 -4.186 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.824 -0.603 -6.948 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.498 -0.595 -6.383 1.00 0.00 H new ATOM 145 N LYS A 10 -1.779 0.761 0.774 1.00 0.00 N ATOM 146 CA LYS A 10 -2.787 0.629 1.877 1.00 0.00 C ATOM 147 C LYS A 10 -2.728 -0.738 2.578 1.00 0.00 C ATOM 148 O LYS A 10 -2.561 -1.758 1.938 1.00 0.00 O ATOM 149 CB LYS A 10 -4.197 0.857 1.280 1.00 0.00 C ATOM 150 CG LYS A 10 -4.576 2.340 1.456 1.00 0.00 C ATOM 151 CD LYS A 10 -5.797 2.687 0.581 1.00 0.00 C ATOM 152 CE LYS A 10 -6.235 4.135 0.872 1.00 0.00 C ATOM 153 NZ LYS A 10 -5.280 5.095 0.250 1.00 0.00 N ATOM 0 H LYS A 10 -2.136 1.202 -0.074 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.558 1.376 2.637 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.208 0.587 0.224 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.926 0.219 1.780 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.801 2.543 2.503 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.732 2.973 1.182 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.547 2.575 -0.474 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.616 1.998 0.789 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.239 4.305 0.482 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.279 4.300 1.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.143 5.908 0.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.367 4.622 0.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.663 5.426 -0.659 1.00 0.00 H new ATOM 167 N THR A 11 -2.868 -0.680 3.880 1.00 0.00 N ATOM 168 CA THR A 11 -2.841 -1.885 4.774 1.00 0.00 C ATOM 169 C THR A 11 -1.659 -2.841 4.505 1.00 0.00 C ATOM 170 O THR A 11 -1.772 -4.037 4.702 1.00 0.00 O ATOM 171 CB THR A 11 -4.207 -2.659 4.631 1.00 0.00 C ATOM 172 OG1 THR A 11 -4.263 -3.185 3.312 1.00 0.00 O ATOM 173 CG2 THR A 11 -5.416 -1.705 4.716 1.00 0.00 C ATOM 0 H THR A 11 -3.007 0.196 4.384 1.00 0.00 H new ATOM 0 HA THR A 11 -2.700 -1.522 5.792 1.00 0.00 H new ATOM 0 HB THR A 11 -4.251 -3.407 5.423 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.438 -2.959 2.834 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.338 -2.277 4.613 1.00 0.00 H new ATOM 0 HG22 THR A 11 -5.410 -1.195 5.680 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.355 -0.968 3.915 1.00 0.00 H new ATOM 181 N SER A 12 -0.557 -2.287 4.060 1.00 0.00 N ATOM 182 CA SER A 12 0.656 -3.123 3.771 1.00 0.00 C ATOM 183 C SER A 12 1.449 -3.347 5.073 1.00 0.00 C ATOM 184 O SER A 12 2.232 -4.275 5.163 1.00 0.00 O ATOM 185 CB SER A 12 1.536 -2.394 2.736 1.00 0.00 C ATOM 186 OG SER A 12 2.662 -3.241 2.549 1.00 0.00 O ATOM 0 H SER A 12 -0.443 -1.289 3.883 1.00 0.00 H new ATOM 0 HA SER A 12 0.353 -4.090 3.370 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.999 -2.239 1.800 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.837 -1.411 3.097 1.00 0.00 H new ATOM 0 HG SER A 12 3.270 -2.837 1.896 1.00 0.00 H new ATOM 192 N TYR A 13 1.214 -2.486 6.036 1.00 0.00 N ATOM 193 CA TYR A 13 1.897 -2.552 7.371 1.00 0.00 C ATOM 194 C TYR A 13 3.428 -2.616 7.242 1.00 0.00 C ATOM 195 O TYR A 13 4.120 -3.097 8.119 1.00 0.00 O ATOM 196 CB TYR A 13 1.357 -3.792 8.128 1.00 0.00 C ATOM 197 CG TYR A 13 -0.161 -3.629 8.310 1.00 0.00 C ATOM 198 CD1 TYR A 13 -0.665 -2.719 9.219 1.00 0.00 C ATOM 199 CD2 TYR A 13 -1.043 -4.383 7.560 1.00 0.00 C ATOM 200 CE1 TYR A 13 -2.027 -2.567 9.375 1.00 0.00 C ATOM 201 CE2 TYR A 13 -2.405 -4.230 7.717 1.00 0.00 C ATOM 202 CZ TYR A 13 -2.906 -3.321 8.624 1.00 0.00 C ATOM 203 OH TYR A 13 -4.269 -3.168 8.776 1.00 0.00 O ATOM 0 H TYR A 13 0.554 -1.713 5.948 1.00 0.00 H new ATOM 0 HA TYR A 13 1.677 -1.640 7.926 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.576 -4.702 7.569 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.847 -3.887 9.097 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.012 -2.122 9.812 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.663 -5.098 6.845 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.408 -1.853 10.090 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.083 -4.827 7.125 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.736 -3.777 8.167 1.00 0.00 H new ATOM 213 N ASP A 14 3.898 -2.112 6.130 1.00 0.00 N ATOM 214 CA ASP A 14 5.361 -2.092 5.839 1.00 0.00 C ATOM 215 C ASP A 14 6.047 -0.906 6.529 1.00 0.00 C ATOM 216 O ASP A 14 7.226 -0.968 6.817 1.00 0.00 O ATOM 217 CB ASP A 14 5.541 -2.007 4.303 1.00 0.00 C ATOM 218 CG ASP A 14 5.894 -3.398 3.748 1.00 0.00 C ATOM 219 OD1 ASP A 14 5.027 -4.254 3.833 1.00 0.00 O ATOM 220 OD2 ASP A 14 7.010 -3.529 3.270 1.00 0.00 O ATOM 0 H ASP A 14 3.316 -1.706 5.397 1.00 0.00 H new ATOM 0 HA ASP A 14 5.826 -2.999 6.225 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.625 -1.641 3.839 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.329 -1.295 4.058 1.00 0.00 H new ATOM 225 N CYS A 15 5.287 0.134 6.775 1.00 0.00 N ATOM 226 CA CYS A 15 5.859 1.341 7.441 1.00 0.00 C ATOM 227 C CYS A 15 6.102 1.176 8.938 1.00 0.00 C ATOM 228 O CYS A 15 5.460 0.411 9.630 1.00 0.00 O ATOM 229 CB CYS A 15 4.921 2.535 7.226 1.00 0.00 C ATOM 230 SG CYS A 15 3.995 2.594 5.674 1.00 0.00 S ATOM 0 H CYS A 15 4.296 0.197 6.543 1.00 0.00 H new ATOM 0 HA CYS A 15 6.834 1.502 6.980 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.204 2.553 8.047 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.514 3.447 7.300 1.00 0.00 H new ATOM 235 N CYS A 16 7.065 1.947 9.359 1.00 0.00 N ATOM 236 CA CYS A 16 7.516 1.995 10.777 1.00 0.00 C ATOM 237 C CYS A 16 6.377 2.400 11.707 1.00 0.00 C ATOM 238 O CYS A 16 6.024 1.709 12.644 1.00 0.00 O ATOM 239 CB CYS A 16 8.629 2.987 10.857 1.00 0.00 C ATOM 240 SG CYS A 16 10.240 2.514 10.179 1.00 0.00 S ATOM 0 H CYS A 16 7.582 2.576 8.745 1.00 0.00 H new ATOM 0 HA CYS A 16 7.851 1.008 11.095 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.305 3.894 10.346 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.771 3.245 11.906 1.00 0.00 H new ATOM 245 N SER A 17 5.852 3.543 11.369 1.00 0.00 N ATOM 246 CA SER A 17 4.718 4.156 12.126 1.00 0.00 C ATOM 247 C SER A 17 3.399 3.378 11.953 1.00 0.00 C ATOM 248 O SER A 17 2.395 3.759 12.523 1.00 0.00 O ATOM 249 CB SER A 17 4.531 5.600 11.633 1.00 0.00 C ATOM 250 OG SER A 17 5.802 6.210 11.813 1.00 0.00 O ATOM 0 H SER A 17 6.170 4.098 10.574 1.00 0.00 H new ATOM 0 HA SER A 17 4.965 4.128 13.187 1.00 0.00 H new ATOM 0 HB2 SER A 17 4.224 5.625 10.587 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.759 6.117 12.204 1.00 0.00 H new ATOM 0 HG SER A 17 5.762 7.143 11.516 1.00 0.00 H new ATOM 256 N GLY A 18 3.435 2.317 11.180 1.00 0.00 N ATOM 257 CA GLY A 18 2.208 1.493 10.951 1.00 0.00 C ATOM 258 C GLY A 18 2.113 1.040 9.495 1.00 0.00 C ATOM 259 O GLY A 18 2.821 0.142 9.081 1.00 0.00 O ATOM 0 H GLY A 18 4.269 1.986 10.695 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.224 0.622 11.606 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.323 2.073 11.213 1.00 0.00 H new ATOM 263 N SER A 19 1.234 1.680 8.765 1.00 0.00 N ATOM 264 CA SER A 19 1.036 1.336 7.325 1.00 0.00 C ATOM 265 C SER A 19 0.780 2.584 6.467 1.00 0.00 C ATOM 266 O SER A 19 0.913 3.712 6.906 1.00 0.00 O ATOM 267 CB SER A 19 -0.159 0.349 7.225 1.00 0.00 C ATOM 268 OG SER A 19 -1.314 1.126 7.513 1.00 0.00 O ATOM 0 H SER A 19 0.640 2.434 9.110 1.00 0.00 H new ATOM 0 HA SER A 19 1.945 0.875 6.939 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.221 -0.094 6.231 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.051 -0.472 7.934 1.00 0.00 H new ATOM 0 HG SER A 19 -2.111 0.558 7.465 1.00 0.00 H new ATOM 274 N CYS A 20 0.414 2.297 5.246 1.00 0.00 N ATOM 275 CA CYS A 20 0.107 3.341 4.228 1.00 0.00 C ATOM 276 C CYS A 20 -1.328 3.835 4.404 1.00 0.00 C ATOM 277 O CYS A 20 -1.949 3.579 5.419 1.00 0.00 O ATOM 278 CB CYS A 20 0.330 2.693 2.848 1.00 0.00 C ATOM 279 SG CYS A 20 1.295 3.580 1.605 1.00 0.00 S ATOM 0 H CYS A 20 0.312 1.342 4.901 1.00 0.00 H new ATOM 0 HA CYS A 20 0.751 4.214 4.334 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.812 1.729 3.012 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.651 2.490 2.418 1.00 0.00 H new ATOM 284 N GLY A 21 -1.808 4.529 3.404 1.00 0.00 N ATOM 285 CA GLY A 21 -3.207 5.056 3.471 1.00 0.00 C ATOM 286 C GLY A 21 -3.429 6.327 2.667 1.00 0.00 C ATOM 287 O GLY A 21 -4.569 6.700 2.461 1.00 0.00 O ATOM 0 H GLY A 21 -1.298 4.753 2.550 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.891 4.287 3.112 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.462 5.248 4.513 1.00 0.00 H new ATOM 291 N ARG A 22 -2.371 6.966 2.231 1.00 0.00 N ATOM 292 CA ARG A 22 -2.565 8.218 1.428 1.00 0.00 C ATOM 293 C ARG A 22 -2.519 7.845 -0.070 1.00 0.00 C ATOM 294 O ARG A 22 -2.133 8.638 -0.907 1.00 0.00 O ATOM 295 CB ARG A 22 -1.451 9.208 1.784 1.00 0.00 C ATOM 296 CG ARG A 22 -1.906 10.655 1.450 1.00 0.00 C ATOM 297 CD ARG A 22 -0.739 11.630 1.674 1.00 0.00 C ATOM 298 NE ARG A 22 -1.122 12.966 1.125 1.00 0.00 N ATOM 299 CZ ARG A 22 -0.351 14.013 1.292 1.00 0.00 C ATOM 300 NH1 ARG A 22 0.776 13.912 1.946 1.00 0.00 N ATOM 301 NH2 ARG A 22 -0.744 15.150 0.786 1.00 0.00 N ATOM 0 H ARG A 22 -1.403 6.686 2.390 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.526 8.684 1.647 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.207 9.129 2.843 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.545 8.965 1.229 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.245 10.710 0.416 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.752 10.935 2.078 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.511 11.709 2.737 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.161 11.262 1.181 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.998 13.065 0.612 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.063 13.012 2.332 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.369 14.733 2.070 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.627 15.204 0.279 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.168 15.984 0.898 1.00 0.00 H new ATOM 315 N SER A 23 -2.918 6.621 -0.328 1.00 0.00 N ATOM 316 CA SER A 23 -2.975 6.013 -1.693 1.00 0.00 C ATOM 317 C SER A 23 -1.587 5.993 -2.350 1.00 0.00 C ATOM 318 O SER A 23 -1.381 6.465 -3.453 1.00 0.00 O ATOM 319 CB SER A 23 -4.034 6.813 -2.551 1.00 0.00 C ATOM 320 OG SER A 23 -3.431 8.013 -3.011 1.00 0.00 O ATOM 0 H SER A 23 -3.225 5.982 0.405 1.00 0.00 H new ATOM 0 HA SER A 23 -3.290 4.972 -1.626 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.370 6.211 -3.395 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.915 7.039 -1.950 1.00 0.00 H new ATOM 0 HG SER A 23 -3.210 8.583 -2.245 1.00 0.00 H new ATOM 326 N GLY A 24 -0.670 5.422 -1.609 1.00 0.00 N ATOM 327 CA GLY A 24 0.743 5.302 -2.074 1.00 0.00 C ATOM 328 C GLY A 24 1.754 5.783 -1.028 1.00 0.00 C ATOM 329 O GLY A 24 2.937 5.578 -1.220 1.00 0.00 O ATOM 0 H GLY A 24 -0.846 5.027 -0.685 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.952 4.262 -2.323 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.870 5.881 -2.989 1.00 0.00 H new ATOM 333 N LYS A 25 1.287 6.400 0.037 1.00 0.00 N ATOM 334 CA LYS A 25 2.244 6.887 1.086 1.00 0.00 C ATOM 335 C LYS A 25 1.885 6.366 2.488 1.00 0.00 C ATOM 336 O LYS A 25 0.732 6.123 2.816 1.00 0.00 O ATOM 337 CB LYS A 25 2.261 8.461 1.039 1.00 0.00 C ATOM 338 CG LYS A 25 2.709 9.115 2.354 1.00 0.00 C ATOM 339 CD LYS A 25 1.537 9.425 3.297 1.00 0.00 C ATOM 340 CE LYS A 25 2.001 10.397 4.394 1.00 0.00 C ATOM 341 NZ LYS A 25 0.930 10.537 5.419 1.00 0.00 N ATOM 0 H LYS A 25 0.301 6.585 0.223 1.00 0.00 H new ATOM 0 HA LYS A 25 3.240 6.498 0.874 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.926 8.784 0.238 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.262 8.819 0.788 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.412 8.454 2.861 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.243 10.038 2.131 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.711 9.862 2.736 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.165 8.504 3.746 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.917 10.029 4.857 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.232 11.369 3.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.244 11.195 6.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.067 10.906 4.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.730 9.608 5.841 1.00 0.00 H new ATOM 355 N CYS A 26 2.967 6.232 3.229 1.00 0.00 N ATOM 356 CA CYS A 26 2.972 5.748 4.639 1.00 0.00 C ATOM 357 C CYS A 26 2.334 6.746 5.604 1.00 0.00 C ATOM 358 O CYS A 26 2.880 7.788 5.905 1.00 0.00 O ATOM 359 CB CYS A 26 4.425 5.468 5.049 1.00 0.00 C ATOM 360 SG CYS A 26 5.096 3.864 4.556 1.00 0.00 S ATOM 0 H CYS A 26 3.899 6.456 2.881 1.00 0.00 H new ATOM 0 HA CYS A 26 2.372 4.840 4.693 1.00 0.00 H new ATOM 0 HB2 CYS A 26 5.057 6.249 4.626 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.498 5.551 6.133 1.00 0.00 H new HETATM 365 N NH2 A 27 1.171 6.440 6.108 1.00 0.00 N TER 368 NH2 A 27