USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 172 hydrogens (23 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 NoAdj-H: A 2 HYP H : A 2 HYP N : A 1 HIS C :(H bumps) USER MOD NoAdj-H: A 3 HYP H : A 3 HYP N : A 2 HYP C :(H bumps) USER MOD NoAdj-H: A 14 HYP H : A 14 HYP N : A 13 TYR C :(H bumps) USER MOD Set 1.1: A 20 SER OG : rot -170:sc= -0.0645 USER MOD Set 1.2: A 23 GLN : amide:sc= -0.0731 K(o=-0.14,f=-0.73) USER MOD Single : A 1 HIS : no HD1:sc= 0 K(o=0,f=-1) USER MOD Single : A 1 HIS N :NH3+ -119:sc= 0.162 (180deg=0) USER MOD Single : A 2 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 147:sc= 0.385 USER MOD Single : A 14 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -33:sc= 0.693 USER MOD Single : A 18 SER OG : rot -34:sc= 0.297 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 8.206 4.725 5.150 1.00 0.00 N ATOM 2 CA HIS A 1 7.747 3.421 4.599 1.00 0.00 C ATOM 3 C HIS A 1 7.842 3.362 3.005 1.00 0.00 C ATOM 4 O HIS A 1 8.194 4.424 2.469 1.00 0.00 O ATOM 5 CB HIS A 1 6.280 3.173 5.116 1.00 0.00 C ATOM 6 CG HIS A 1 6.064 2.729 6.574 1.00 0.00 C ATOM 7 ND1 HIS A 1 4.918 3.082 7.276 1.00 0.00 N ATOM 8 CD2 HIS A 1 6.794 1.772 7.326 1.00 0.00 C ATOM 9 CE1 HIS A 1 5.069 2.317 8.402 1.00 0.00 C ATOM 10 NE2 HIS A 1 6.171 1.518 8.534 1.00 0.00 N ATOM 0 H1 HIS A 1 9.020 4.569 5.778 1.00 0.00 H new ATOM 0 H2 HIS A 1 8.486 5.353 4.369 1.00 0.00 H new ATOM 0 H3 HIS A 1 7.433 5.166 5.689 1.00 0.00 H new ATOM 0 HA HIS A 1 8.405 2.625 4.948 1.00 0.00 H new ATOM 0 HB2 HIS A 1 5.719 4.096 4.967 1.00 0.00 H new ATOM 0 HB3 HIS A 1 5.828 2.418 4.472 1.00 0.00 H new ATOM 0 HD2 HIS A 1 7.712 1.305 6.999 1.00 0.00 H new ATOM 0 HE1 HIS A 1 4.322 2.345 9.181 1.00 0.00 H new ATOM 0 HE2 HIS A 1 6.452 0.910 9.303 1.00 0.00 H new HETATM 21 N HYP A 2 7.595 2.273 2.156 1.00 0.00 N HETATM 22 CA HYP A 2 7.888 2.308 0.687 1.00 0.00 C HETATM 23 C HYP A 2 7.018 3.342 -0.173 1.00 0.00 C HETATM 24 O HYP A 2 6.469 4.242 0.462 1.00 0.00 O HETATM 25 CB HYP A 2 7.656 0.848 0.231 1.00 0.00 C HETATM 26 CG HYP A 2 7.647 -0.001 1.472 1.00 0.00 C HETATM 27 CD HYP A 2 7.097 0.917 2.535 1.00 0.00 C HETATM 28 OD1 HYP A 2 8.970 -0.395 1.807 1.00 0.00 O HETATM 0 HD23 HYP A 2 7.446 0.629 3.527 1.00 0.00 H new HETATM 0 HD22 HYP A 2 6.008 0.887 2.560 1.00 0.00 H new HETATM 0 HG HYP A 2 7.063 -0.914 1.355 1.00 0.00 H new HETATM 0 HD1 HYP A 2 8.952 -0.946 2.617 1.00 0.00 H new HETATM 0 HB3 HYP A 2 6.712 0.757 -0.306 1.00 0.00 H new HETATM 0 HB2 HYP A 2 8.443 0.527 -0.451 1.00 0.00 H new HETATM 0 HA HYP A 2 8.900 2.674 0.518 1.00 0.00 H new HETATM 36 N HYP A 3 6.798 3.241 -1.548 1.00 0.00 N HETATM 37 CA HYP A 3 5.451 3.392 -2.181 1.00 0.00 C HETATM 38 C HYP A 3 4.224 2.583 -1.600 1.00 0.00 C HETATM 39 O HYP A 3 4.469 1.607 -0.883 1.00 0.00 O HETATM 40 CB HYP A 3 5.788 2.844 -3.577 1.00 0.00 C HETATM 41 CG HYP A 3 7.295 3.214 -3.909 1.00 0.00 C HETATM 42 CD HYP A 3 7.877 2.863 -2.517 1.00 0.00 C HETATM 43 OD1 HYP A 3 7.416 4.618 -4.115 1.00 0.00 O HETATM 0 HD23 HYP A 3 8.796 3.415 -2.321 1.00 0.00 H new HETATM 0 HD22 HYP A 3 8.120 1.803 -2.445 1.00 0.00 H new HETATM 0 HG HYP A 3 7.739 2.737 -4.783 1.00 0.00 H new HETATM 0 HD1 HYP A 3 8.349 4.840 -4.318 1.00 0.00 H new HETATM 0 HB3 HYP A 3 5.648 1.763 -3.604 1.00 0.00 H new HETATM 0 HB2 HYP A 3 5.119 3.271 -4.324 1.00 0.00 H new HETATM 0 HA HYP A 3 5.089 4.413 -2.057 1.00 0.00 H new ATOM 51 N CYS A 4 2.958 2.942 -1.974 1.00 0.00 N ATOM 52 CA CYS A 4 1.732 2.123 -1.622 1.00 0.00 C ATOM 53 C CYS A 4 1.678 0.683 -2.254 1.00 0.00 C ATOM 54 O CYS A 4 1.149 -0.227 -1.608 1.00 0.00 O ATOM 55 CB CYS A 4 0.474 2.916 -2.087 1.00 0.00 C ATOM 56 SG CYS A 4 -0.953 2.194 -1.245 1.00 0.00 S ATOM 0 H CYS A 4 2.751 3.782 -2.514 1.00 0.00 H new ATOM 0 HA CYS A 4 1.770 1.968 -0.544 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.572 3.973 -1.840 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.356 2.851 -3.169 1.00 0.00 H new ATOM 61 N CYS A 5 2.155 0.522 -3.510 1.00 0.00 N ATOM 62 CA CYS A 5 1.881 -0.739 -4.329 1.00 0.00 C ATOM 63 C CYS A 5 2.964 -1.816 -4.576 1.00 0.00 C ATOM 64 O CYS A 5 2.686 -2.895 -5.116 1.00 0.00 O ATOM 65 CB CYS A 5 1.345 -0.258 -5.687 1.00 0.00 C ATOM 66 SG CYS A 5 0.198 -1.508 -6.278 1.00 0.00 S ATOM 0 H CYS A 5 2.722 1.218 -3.993 1.00 0.00 H new ATOM 0 HA CYS A 5 1.206 -1.301 -3.684 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.845 0.705 -5.584 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.161 -0.119 -6.396 1.00 0.00 H new ATOM 71 N LEU A 6 4.152 -1.474 -4.148 1.00 0.00 N ATOM 72 CA LEU A 6 5.404 -2.193 -4.395 1.00 0.00 C ATOM 73 C LEU A 6 5.689 -3.151 -3.194 1.00 0.00 C ATOM 74 O LEU A 6 5.047 -3.136 -2.137 1.00 0.00 O ATOM 75 CB LEU A 6 6.479 -1.069 -4.663 1.00 0.00 C ATOM 76 CG LEU A 6 7.700 -1.313 -5.622 1.00 0.00 C ATOM 77 CD1 LEU A 6 8.696 -2.439 -5.337 1.00 0.00 C ATOM 78 CD2 LEU A 6 7.381 -1.239 -7.143 1.00 0.00 C ATOM 0 H LEU A 6 4.294 -0.637 -3.582 1.00 0.00 H new ATOM 0 HA LEU A 6 5.394 -2.857 -5.259 1.00 0.00 H new ATOM 0 HB2 LEU A 6 5.942 -0.202 -5.048 1.00 0.00 H new ATOM 0 HB3 LEU A 6 6.889 -0.785 -3.694 1.00 0.00 H new ATOM 0 HG LEU A 6 8.252 -0.423 -5.320 1.00 0.00 H new ATOM 0 HD11 LEU A 6 9.466 -2.448 -6.109 1.00 0.00 H new ATOM 0 HD12 LEU A 6 9.160 -2.277 -4.364 1.00 0.00 H new ATOM 0 HD13 LEU A 6 8.173 -3.395 -5.335 1.00 0.00 H new ATOM 0 HD21 LEU A 6 8.291 -1.422 -7.715 1.00 0.00 H new ATOM 0 HD22 LEU A 6 6.636 -1.993 -7.396 1.00 0.00 H new ATOM 0 HD23 LEU A 6 6.992 -0.250 -7.386 1.00 0.00 H new ATOM 90 N TYR A 7 6.706 -4.006 -3.419 1.00 0.00 N ATOM 91 CA TYR A 7 7.362 -4.977 -2.455 1.00 0.00 C ATOM 92 C TYR A 7 6.561 -6.271 -2.120 1.00 0.00 C ATOM 93 O TYR A 7 7.090 -7.218 -1.527 1.00 0.00 O ATOM 94 CB TYR A 7 7.905 -4.308 -1.185 1.00 0.00 C ATOM 95 CG TYR A 7 9.148 -3.404 -1.375 1.00 0.00 C ATOM 96 CD1 TYR A 7 10.432 -3.940 -1.370 1.00 0.00 C ATOM 97 CD2 TYR A 7 8.992 -2.037 -1.581 1.00 0.00 C ATOM 98 CE1 TYR A 7 11.533 -3.128 -1.557 1.00 0.00 C ATOM 99 CE2 TYR A 7 10.099 -1.232 -1.778 1.00 0.00 C ATOM 100 CZ TYR A 7 11.366 -1.775 -1.760 1.00 0.00 C ATOM 101 OH TYR A 7 12.459 -0.972 -1.958 1.00 0.00 O ATOM 0 H TYR A 7 7.139 -4.058 -4.341 1.00 0.00 H new ATOM 0 HA TYR A 7 8.212 -5.329 -3.039 1.00 0.00 H new ATOM 0 HB2 TYR A 7 7.108 -3.709 -0.744 1.00 0.00 H new ATOM 0 HB3 TYR A 7 8.153 -5.088 -0.465 1.00 0.00 H new ATOM 0 HD1 TYR A 7 10.569 -5.001 -1.219 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.003 -1.603 -1.587 1.00 0.00 H new ATOM 0 HE1 TYR A 7 12.526 -3.553 -1.544 1.00 0.00 H new ATOM 0 HE2 TYR A 7 9.970 -0.173 -1.947 1.00 0.00 H new ATOM 0 HH TYR A 7 12.166 -0.046 -2.087 1.00 0.00 H new ATOM 111 N GLY A 8 5.324 -6.260 -2.583 1.00 0.00 N ATOM 112 CA GLY A 8 4.394 -7.401 -2.632 1.00 0.00 C ATOM 113 C GLY A 8 3.465 -7.635 -1.411 1.00 0.00 C ATOM 114 O GLY A 8 2.936 -8.748 -1.323 1.00 0.00 O ATOM 0 H GLY A 8 4.906 -5.409 -2.960 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.764 -7.281 -3.513 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.983 -8.306 -2.782 1.00 0.00 H new ATOM 118 N LYS A 9 3.257 -6.639 -0.509 1.00 0.00 N ATOM 119 CA LYS A 9 2.360 -6.785 0.693 1.00 0.00 C ATOM 120 C LYS A 9 1.535 -5.459 0.776 1.00 0.00 C ATOM 121 O LYS A 9 2.152 -4.386 0.791 1.00 0.00 O ATOM 122 CB LYS A 9 3.239 -7.005 1.961 1.00 0.00 C ATOM 123 CG LYS A 9 2.497 -7.467 3.249 1.00 0.00 C ATOM 124 CD LYS A 9 3.359 -7.721 4.516 1.00 0.00 C ATOM 125 CE LYS A 9 3.785 -6.504 5.374 1.00 0.00 C ATOM 126 NZ LYS A 9 2.700 -5.953 6.212 1.00 0.00 N ATOM 0 H LYS A 9 3.695 -5.721 -0.583 1.00 0.00 H new ATOM 0 HA LYS A 9 1.688 -7.640 0.620 1.00 0.00 H new ATOM 0 HB2 LYS A 9 4.002 -7.746 1.723 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.758 -6.072 2.182 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.749 -6.714 3.496 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.959 -8.386 3.017 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.807 -8.405 5.161 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.265 -8.239 4.202 1.00 0.00 H new ATOM 0 HE2 LYS A 9 4.614 -6.798 6.018 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.156 -5.719 4.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.059 -5.143 6.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.916 -5.641 5.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.360 -6.686 6.866 1.00 0.00 H new ATOM 140 N CYS A 10 0.181 -5.524 0.886 1.00 0.00 N ATOM 141 CA CYS A 10 -0.687 -4.332 0.716 1.00 0.00 C ATOM 142 C CYS A 10 -0.606 -3.352 1.942 1.00 0.00 C ATOM 143 O CYS A 10 -1.041 -3.718 3.042 1.00 0.00 O ATOM 144 CB CYS A 10 -2.121 -4.843 0.490 1.00 0.00 C ATOM 145 SG CYS A 10 -3.179 -3.448 0.089 1.00 0.00 S ATOM 0 H CYS A 10 -0.328 -6.384 1.090 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.349 -3.747 -0.139 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.138 -5.574 -0.319 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.486 -5.349 1.384 1.00 0.00 H new ATOM 150 N ARG A 11 -0.088 -2.122 1.727 1.00 0.00 N ATOM 151 CA ARG A 11 -0.055 -1.033 2.695 1.00 0.00 C ATOM 152 C ARG A 11 -1.126 0.004 2.282 1.00 0.00 C ATOM 153 O ARG A 11 -1.169 0.480 1.143 1.00 0.00 O ATOM 154 CB ARG A 11 1.355 -0.406 2.681 1.00 0.00 C ATOM 155 CG ARG A 11 2.116 0.018 1.374 1.00 0.00 C ATOM 156 CD ARG A 11 2.990 -1.065 0.708 1.00 0.00 C ATOM 157 NE ARG A 11 4.129 -1.336 1.617 1.00 0.00 N ATOM 158 CZ ARG A 11 4.854 -2.478 1.700 1.00 0.00 C ATOM 159 NH1 ARG A 11 4.914 -3.438 0.768 1.00 0.00 N ATOM 160 NH2 ARG A 11 5.583 -2.650 2.787 1.00 0.00 N ATOM 0 H ARG A 11 0.332 -1.863 0.834 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.268 -1.386 3.704 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.297 0.488 3.302 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.007 -1.111 3.197 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.380 0.359 0.646 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.751 0.872 1.610 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.412 -1.973 0.536 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.347 -0.726 -0.264 1.00 0.00 H new ATOM 0 HE ARG A 11 4.396 -0.581 2.249 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.383 -3.343 -0.097 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.491 -4.265 0.924 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.583 -1.939 3.519 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.146 -3.494 2.895 1.00 0.00 H new ATOM 174 N ARG A 12 -1.907 0.368 3.288 1.00 0.00 N ATOM 175 CA ARG A 12 -2.748 1.570 3.369 1.00 0.00 C ATOM 176 C ARG A 12 -2.135 2.479 4.487 1.00 0.00 C ATOM 177 O ARG A 12 -2.515 2.351 5.657 1.00 0.00 O ATOM 178 CB ARG A 12 -4.259 1.159 3.454 1.00 0.00 C ATOM 179 CG ARG A 12 -4.806 0.538 4.761 1.00 0.00 C ATOM 180 CD ARG A 12 -6.256 0.016 4.749 1.00 0.00 C ATOM 181 NE ARG A 12 -7.275 1.098 4.868 1.00 0.00 N ATOM 182 CZ ARG A 12 -8.619 0.957 4.728 1.00 0.00 C ATOM 183 NH1 ARG A 12 -9.270 -0.184 4.456 1.00 0.00 N ATOM 184 NH2 ARG A 12 -9.353 2.044 4.872 1.00 0.00 N ATOM 0 H ARG A 12 -1.980 -0.202 4.131 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.748 2.196 2.476 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.852 2.048 3.242 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.450 0.449 2.650 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.153 -0.289 5.039 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.725 1.287 5.549 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.428 -0.535 3.825 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.388 -0.689 5.570 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.929 2.035 5.075 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -8.749 -1.052 4.335 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -10.286 -0.183 4.371 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.906 2.937 5.079 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -10.367 1.991 4.776 1.00 0.00 H new ATOM 198 N TYR A 13 -1.149 3.330 4.123 1.00 0.00 N ATOM 199 CA TYR A 13 -0.183 3.931 5.082 1.00 0.00 C ATOM 200 C TYR A 13 -0.116 5.519 5.133 1.00 0.00 C ATOM 201 O TYR A 13 -0.882 6.119 4.373 1.00 0.00 O ATOM 202 CB TYR A 13 1.270 3.359 4.683 1.00 0.00 C ATOM 203 CG TYR A 13 1.906 3.502 3.264 1.00 0.00 C ATOM 204 CD1 TYR A 13 1.363 4.300 2.266 1.00 0.00 C ATOM 205 CD2 TYR A 13 3.204 3.026 3.084 1.00 0.00 C ATOM 206 CE1 TYR A 13 2.109 4.678 1.183 1.00 0.00 C ATOM 207 CE2 TYR A 13 3.963 3.430 2.004 1.00 0.00 C ATOM 208 CZ TYR A 13 3.422 4.317 1.090 1.00 0.00 C ATOM 209 OH TYR A 13 4.141 4.921 0.102 1.00 0.00 O ATOM 0 H TYR A 13 -0.997 3.622 3.157 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.524 3.653 6.079 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.976 3.810 5.380 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.247 2.291 4.900 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.337 4.627 2.346 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.621 2.332 3.799 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.656 5.265 0.398 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.968 3.058 1.874 1.00 0.00 H new ATOM 0 HH TYR A 13 5.067 5.041 0.398 1.00 0.00 H new HETATM 219 N HYP A 14 0.737 6.266 5.965 1.00 0.00 N HETATM 220 CA HYP A 14 1.487 7.499 5.523 1.00 0.00 C HETATM 221 C HYP A 14 1.406 8.287 4.182 1.00 0.00 C HETATM 222 O HYP A 14 1.854 9.440 4.218 1.00 0.00 O HETATM 223 CB HYP A 14 2.928 6.949 5.671 1.00 0.00 C HETATM 224 CG HYP A 14 2.918 6.272 7.045 1.00 0.00 C HETATM 225 CD HYP A 14 1.498 5.703 7.149 1.00 0.00 C HETATM 226 OD1 HYP A 14 3.142 7.223 8.077 1.00 0.00 O HETATM 0 HD23 HYP A 14 1.029 5.994 8.089 1.00 0.00 H new HETATM 0 HD22 HYP A 14 1.511 4.613 7.123 1.00 0.00 H new HETATM 0 HG HYP A 14 3.696 5.516 7.150 1.00 0.00 H new HETATM 0 HD1 HYP A 14 3.130 6.771 8.946 1.00 0.00 H new HETATM 0 HB3 HYP A 14 3.170 6.242 4.878 1.00 0.00 H new HETATM 0 HB2 HYP A 14 3.668 7.747 5.623 1.00 0.00 H new HETATM 0 HA HYP A 14 1.026 8.304 6.095 1.00 0.00 H new ATOM 234 N GLY A 15 0.932 7.741 3.049 1.00 0.00 N ATOM 235 CA GLY A 15 1.011 8.370 1.733 1.00 0.00 C ATOM 236 C GLY A 15 0.357 7.646 0.534 1.00 0.00 C ATOM 237 O GLY A 15 0.949 7.697 -0.549 1.00 0.00 O ATOM 0 H GLY A 15 0.474 6.830 3.030 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.560 9.359 1.810 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.065 8.517 1.498 1.00 0.00 H new ATOM 241 N CYS A 16 -0.813 7.003 0.714 1.00 0.00 N ATOM 242 CA CYS A 16 -1.508 6.205 -0.343 1.00 0.00 C ATOM 243 C CYS A 16 -2.922 6.753 -0.642 1.00 0.00 C ATOM 244 O CYS A 16 -3.305 6.739 -1.806 1.00 0.00 O ATOM 245 CB CYS A 16 -1.519 4.766 0.215 1.00 0.00 C ATOM 246 SG CYS A 16 -2.293 3.631 -0.927 1.00 0.00 S ATOM 0 H CYS A 16 -1.316 7.016 1.601 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.004 6.254 -1.308 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.497 4.444 0.415 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.051 4.747 1.166 1.00 0.00 H new ATOM 251 N SER A 17 -3.706 7.231 0.346 1.00 0.00 N ATOM 252 CA SER A 17 -4.921 6.479 0.794 1.00 0.00 C ATOM 253 C SER A 17 -6.199 6.478 -0.100 1.00 0.00 C ATOM 254 O SER A 17 -7.193 5.809 0.209 1.00 0.00 O ATOM 255 CB SER A 17 -5.258 6.969 2.221 1.00 0.00 C ATOM 256 OG SER A 17 -6.348 6.239 2.775 1.00 0.00 O ATOM 0 H SER A 17 -3.537 8.106 0.843 1.00 0.00 H new ATOM 0 HA SER A 17 -4.631 5.430 0.729 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.382 6.861 2.861 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.504 8.030 2.195 1.00 0.00 H new ATOM 0 HG SER A 17 -6.969 5.986 2.061 1.00 0.00 H new ATOM 262 N SER A 18 -6.066 7.133 -1.246 1.00 0.00 N ATOM 263 CA SER A 18 -6.782 6.787 -2.510 1.00 0.00 C ATOM 264 C SER A 18 -6.412 5.391 -3.128 1.00 0.00 C ATOM 265 O SER A 18 -7.326 4.672 -3.545 1.00 0.00 O ATOM 266 CB SER A 18 -6.500 7.923 -3.523 1.00 0.00 C ATOM 267 OG SER A 18 -5.155 7.871 -3.985 1.00 0.00 O ATOM 0 H SER A 18 -5.449 7.939 -1.346 1.00 0.00 H new ATOM 0 HA SER A 18 -7.842 6.696 -2.272 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.182 7.839 -4.369 1.00 0.00 H new ATOM 0 HB3 SER A 18 -6.690 8.889 -3.055 1.00 0.00 H new ATOM 0 HG SER A 18 -4.573 7.555 -3.263 1.00 0.00 H new ATOM 273 N ALA A 19 -5.091 5.056 -3.173 1.00 0.00 N ATOM 274 CA ALA A 19 -4.554 3.947 -3.996 1.00 0.00 C ATOM 275 C ALA A 19 -4.821 2.590 -3.293 1.00 0.00 C ATOM 276 O ALA A 19 -4.001 2.021 -2.558 1.00 0.00 O ATOM 277 CB ALA A 19 -3.052 4.117 -4.296 1.00 0.00 C ATOM 0 H ALA A 19 -4.375 5.549 -2.639 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.072 3.966 -4.955 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.705 3.280 -4.902 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.893 5.048 -4.839 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.495 4.143 -3.360 1.00 0.00 H new ATOM 283 N SER A 20 -6.013 2.060 -3.611 1.00 0.00 N ATOM 284 CA SER A 20 -6.360 0.608 -3.486 1.00 0.00 C ATOM 285 C SER A 20 -5.191 -0.373 -3.863 1.00 0.00 C ATOM 286 O SER A 20 -4.717 -1.129 -3.016 1.00 0.00 O ATOM 287 CB SER A 20 -7.614 0.378 -4.377 1.00 0.00 C ATOM 288 OG SER A 20 -7.379 0.729 -5.737 1.00 0.00 O ATOM 0 H SER A 20 -6.784 2.624 -3.969 1.00 0.00 H new ATOM 0 HA SER A 20 -6.558 0.378 -2.439 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.911 -0.669 -4.320 1.00 0.00 H new ATOM 0 HB3 SER A 20 -8.446 0.967 -3.990 1.00 0.00 H new ATOM 0 HG SER A 20 -8.227 0.721 -6.228 1.00 0.00 H new ATOM 294 N CYS A 21 -4.732 -0.245 -5.127 1.00 0.00 N ATOM 295 CA CYS A 21 -3.676 -1.064 -5.850 1.00 0.00 C ATOM 296 C CYS A 21 -3.227 -2.458 -5.261 1.00 0.00 C ATOM 297 O CYS A 21 -2.046 -2.816 -5.191 1.00 0.00 O ATOM 298 CB CYS A 21 -2.537 -0.040 -6.058 1.00 0.00 C ATOM 299 SG CYS A 21 -1.316 -0.639 -7.240 1.00 0.00 S ATOM 0 H CYS A 21 -5.105 0.484 -5.735 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.096 -1.474 -6.769 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.954 0.903 -6.411 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.051 0.164 -5.104 1.00 0.00 H new ATOM 304 N CYS A 22 -4.258 -3.244 -4.870 1.00 0.00 N ATOM 305 CA CYS A 22 -4.146 -4.498 -4.096 1.00 0.00 C ATOM 306 C CYS A 22 -5.150 -5.628 -4.567 1.00 0.00 C ATOM 307 O CYS A 22 -4.630 -6.688 -4.913 1.00 0.00 O ATOM 308 CB CYS A 22 -4.389 -4.139 -2.623 1.00 0.00 C ATOM 309 SG CYS A 22 -3.047 -3.205 -1.887 1.00 0.00 S ATOM 0 H CYS A 22 -5.225 -3.011 -5.095 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.153 -4.919 -4.254 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.310 -3.561 -2.545 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.539 -5.056 -2.053 1.00 0.00 H new ATOM 314 N GLN A 23 -6.504 -5.570 -4.724 1.00 0.00 N ATOM 315 CA GLN A 23 -7.502 -4.819 -3.916 1.00 0.00 C ATOM 316 C GLN A 23 -8.768 -5.690 -3.640 1.00 0.00 C ATOM 317 O GLN A 23 -9.174 -6.477 -4.505 1.00 0.00 O ATOM 318 CB GLN A 23 -7.843 -3.416 -4.575 1.00 0.00 C ATOM 319 CG GLN A 23 -7.272 -2.830 -5.914 1.00 0.00 C ATOM 320 CD GLN A 23 -8.167 -1.973 -6.840 1.00 0.00 C ATOM 321 OE1 GLN A 23 -9.339 -1.706 -6.573 1.00 0.00 O ATOM 322 NE2 GLN A 23 -7.609 -1.528 -7.954 1.00 0.00 N ATOM 0 H GLN A 23 -6.957 -6.088 -5.477 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.061 -4.597 -2.944 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -8.926 -3.411 -4.698 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -7.606 -2.675 -3.812 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.403 -2.225 -5.656 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -6.910 -3.671 -6.505 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -6.637 -1.756 -8.164 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.151 -0.957 -8.603 1.00 0.00 H new ATOM 331 N ARG A 24 -9.391 -5.510 -2.443 1.00 0.00 N ATOM 332 CA ARG A 24 -10.610 -6.240 -2.022 1.00 0.00 C ATOM 333 C ARG A 24 -11.486 -5.167 -1.327 1.00 0.00 C ATOM 334 O ARG A 24 -11.109 -4.581 -0.310 1.00 0.00 O ATOM 335 CB ARG A 24 -10.265 -7.410 -1.054 1.00 0.00 C ATOM 336 CG ARG A 24 -9.771 -8.727 -1.711 1.00 0.00 C ATOM 337 CD ARG A 24 -9.468 -9.899 -0.753 1.00 0.00 C ATOM 338 NE ARG A 24 -10.689 -10.615 -0.274 1.00 0.00 N ATOM 339 CZ ARG A 24 -11.256 -11.721 -0.828 1.00 0.00 C ATOM 340 NH1 ARG A 24 -10.814 -12.372 -1.914 1.00 0.00 N ATOM 341 NH2 ARG A 24 -12.339 -12.196 -0.243 1.00 0.00 N ATOM 0 H ARG A 24 -9.056 -4.849 -1.742 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.123 -6.705 -2.864 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.497 -7.065 -0.361 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.151 -7.636 -0.461 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.525 -9.056 -2.426 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.867 -8.507 -2.279 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -8.815 -10.611 -1.259 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.919 -9.520 0.109 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.145 -10.235 0.555 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.980 -12.044 -2.401 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.312 -13.196 -2.253 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.714 -11.736 0.586 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.801 -13.023 -0.620 1.00 0.00 H new HETATM 355 N NH2 A 25 -12.670 -4.879 -1.849 1.00 0.00 N TER 358 NH2 A 25