USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 212 hydrogens (5 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 19 HIS HE2 : A 19 HIS NE2 : A 27 ZNZN :(H bumps) USER MOD NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 27 ZNZN :(H bumps) USER MOD Single : A 1 TYR OH : rot 42:sc= 1.21 USER MOD Single : A 2 LYS NZ :NH3+ -175:sc= -0.0673 (180deg=-0.111) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 128:sc= 1.29 USER MOD Single : A 17 SER OG : rot 74:sc= 1.23 USER MOD Single : A 20 GLN :FLIP amide:sc= -0.815 F(o=-1.9,f=-0.81) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= 1.06 K(o=1.1,f=-1.5) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 6.221 -3.270 0.954 1.00 0.00 C HETATM 2 O ACE A 0 6.476 -2.929 -0.196 1.00 0.00 O HETATM 3 CH3 ACE A 0 6.677 -4.634 1.469 1.00 0.00 C HETATM 0 H1 ACE A 0 7.338 -4.497 2.325 1.00 0.00 H new HETATM 0 H2 ACE A 0 5.808 -5.218 1.772 1.00 0.00 H new HETATM 0 H3 ACE A 0 7.211 -5.161 0.679 1.00 0.00 H new ATOM 7 N TYR A 1 5.567 -2.443 1.773 1.00 0.00 N ATOM 8 CA TYR A 1 5.242 -2.711 3.166 1.00 0.00 C ATOM 9 C TYR A 1 3.991 -3.583 3.299 1.00 0.00 C ATOM 10 O TYR A 1 3.360 -3.974 2.317 1.00 0.00 O ATOM 11 CB TYR A 1 5.123 -1.378 3.923 1.00 0.00 C ATOM 12 CG TYR A 1 6.348 -0.474 3.911 1.00 0.00 C ATOM 13 CD1 TYR A 1 7.626 -0.959 3.562 1.00 0.00 C ATOM 14 CD2 TYR A 1 6.212 0.861 4.338 1.00 0.00 C ATOM 15 CE1 TYR A 1 8.733 -0.095 3.554 1.00 0.00 C ATOM 16 CE2 TYR A 1 7.332 1.710 4.376 1.00 0.00 C ATOM 17 CZ TYR A 1 8.581 1.246 3.939 1.00 0.00 C ATOM 18 OH TYR A 1 9.605 2.124 3.765 1.00 0.00 O ATOM 0 H TYR A 1 5.237 -1.529 1.464 1.00 0.00 H new ATOM 0 HA TYR A 1 6.047 -3.289 3.619 1.00 0.00 H new ATOM 0 HB2 TYR A 1 4.285 -0.822 3.503 1.00 0.00 H new ATOM 0 HB3 TYR A 1 4.872 -1.597 4.961 1.00 0.00 H new ATOM 0 HD1 TYR A 1 7.753 -1.999 3.300 1.00 0.00 H new ATOM 0 HD2 TYR A 1 5.244 1.234 4.637 1.00 0.00 H new ATOM 0 HE1 TYR A 1 9.702 -0.463 3.251 1.00 0.00 H new ATOM 0 HE2 TYR A 1 7.230 2.721 4.742 1.00 0.00 H new ATOM 0 HH TYR A 1 10.022 1.971 2.892 1.00 0.00 H new ATOM 28 N LYS A 2 3.646 -3.896 4.548 1.00 0.00 N ATOM 29 CA LYS A 2 2.541 -4.771 4.886 1.00 0.00 C ATOM 30 C LYS A 2 1.194 -4.074 4.689 1.00 0.00 C ATOM 31 O LYS A 2 0.557 -3.663 5.657 1.00 0.00 O ATOM 32 CB LYS A 2 2.715 -5.263 6.332 1.00 0.00 C ATOM 33 CG LYS A 2 4.056 -5.987 6.544 1.00 0.00 C ATOM 34 CD LYS A 2 4.191 -6.535 7.974 1.00 0.00 C ATOM 35 CE LYS A 2 3.815 -8.019 8.087 1.00 0.00 C ATOM 36 NZ LYS A 2 2.427 -8.279 7.666 1.00 0.00 N ATOM 0 H LYS A 2 4.142 -3.537 5.364 1.00 0.00 H new ATOM 0 HA LYS A 2 2.547 -5.629 4.214 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.651 -4.414 7.013 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.897 -5.937 6.585 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.143 -6.807 5.831 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.876 -5.299 6.340 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.218 -6.399 8.313 1.00 0.00 H new ATOM 0 HD3 LYS A 2 3.555 -5.953 8.641 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.495 -8.611 7.474 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.947 -8.347 9.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.193 -9.277 7.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.780 -7.672 8.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.327 -8.071 6.652 1.00 0.00 H new ATOM 50 N CYS A 3 0.744 -3.954 3.436 1.00 0.00 N ATOM 51 CA CYS A 3 -0.567 -3.378 3.133 1.00 0.00 C ATOM 52 C CYS A 3 -1.681 -4.223 3.777 1.00 0.00 C ATOM 53 O CYS A 3 -2.771 -3.718 4.048 1.00 0.00 O ATOM 54 CB CYS A 3 -0.768 -3.195 1.619 1.00 0.00 C ATOM 55 SG CYS A 3 -2.426 -3.627 1.035 1.00 0.00 S ATOM 0 H CYS A 3 1.271 -4.249 2.614 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.617 -2.380 3.568 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.562 -2.157 1.359 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.037 -3.807 1.090 1.00 0.00 H new ATOM 60 N GLY A 4 -1.425 -5.510 4.032 1.00 0.00 N ATOM 61 CA GLY A 4 -2.359 -6.412 4.685 1.00 0.00 C ATOM 62 C GLY A 4 -3.275 -7.078 3.670 1.00 0.00 C ATOM 63 O GLY A 4 -3.360 -8.302 3.618 1.00 0.00 O ATOM 0 H GLY A 4 -0.542 -5.956 3.782 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.808 -7.173 5.238 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.956 -5.860 5.411 1.00 0.00 H new ATOM 67 N LEU A 5 -3.957 -6.275 2.854 1.00 0.00 N ATOM 68 CA LEU A 5 -4.871 -6.798 1.844 1.00 0.00 C ATOM 69 C LEU A 5 -4.113 -7.372 0.644 1.00 0.00 C ATOM 70 O LEU A 5 -4.701 -8.092 -0.159 1.00 0.00 O ATOM 71 CB LEU A 5 -5.862 -5.712 1.408 1.00 0.00 C ATOM 72 CG LEU A 5 -6.703 -5.160 2.571 1.00 0.00 C ATOM 73 CD1 LEU A 5 -7.646 -4.087 2.026 1.00 0.00 C ATOM 74 CD2 LEU A 5 -7.534 -6.241 3.274 1.00 0.00 C ATOM 0 H LEU A 5 -3.892 -5.257 2.874 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.434 -7.618 2.290 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.313 -4.893 0.944 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.528 -6.120 0.648 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.013 -4.752 3.309 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -8.250 -3.686 2.840 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -7.062 -3.284 1.577 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -8.299 -4.526 1.272 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -8.106 -5.790 4.085 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -8.218 -6.697 2.558 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.870 -7.005 3.679 1.00 0.00 H new ATOM 86 N CYS A 6 -2.817 -7.075 0.514 1.00 0.00 N ATOM 87 CA CYS A 6 -1.929 -7.533 -0.514 1.00 0.00 C ATOM 88 C CYS A 6 -0.556 -7.052 -0.046 1.00 0.00 C ATOM 89 O CYS A 6 -0.452 -6.157 0.790 1.00 0.00 O ATOM 90 CB CYS A 6 -2.307 -6.993 -1.899 1.00 0.00 C ATOM 91 SG CYS A 6 -1.669 -5.355 -2.292 1.00 0.00 S ATOM 0 H CYS A 6 -2.345 -6.464 1.180 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.965 -8.614 -0.646 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.949 -7.694 -2.653 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.394 -6.969 -1.976 1.00 0.00 H new ATOM 96 N GLU A 7 0.481 -7.680 -0.568 1.00 0.00 N ATOM 97 CA GLU A 7 1.887 -7.433 -0.286 1.00 0.00 C ATOM 98 C GLU A 7 2.632 -7.339 -1.619 1.00 0.00 C ATOM 99 O GLU A 7 3.079 -8.349 -2.156 1.00 0.00 O ATOM 100 CB GLU A 7 2.463 -8.554 0.598 1.00 0.00 C ATOM 101 CG GLU A 7 2.331 -8.280 2.105 1.00 0.00 C ATOM 102 CD GLU A 7 0.893 -8.178 2.606 1.00 0.00 C ATOM 103 OE1 GLU A 7 0.083 -9.047 2.214 1.00 0.00 O ATOM 104 OE2 GLU A 7 0.638 -7.239 3.391 1.00 0.00 O ATOM 0 H GLU A 7 0.356 -8.429 -1.249 1.00 0.00 H new ATOM 0 HA GLU A 7 2.004 -6.498 0.262 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.955 -9.489 0.362 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.516 -8.693 0.354 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.837 -9.075 2.652 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.851 -7.351 2.339 1.00 0.00 H new ATOM 111 N ARG A 8 2.762 -6.118 -2.139 1.00 0.00 N ATOM 112 CA ARG A 8 3.477 -5.803 -3.372 1.00 0.00 C ATOM 113 C ARG A 8 4.676 -4.926 -2.992 1.00 0.00 C ATOM 114 O ARG A 8 4.656 -4.262 -1.956 1.00 0.00 O ATOM 115 CB ARG A 8 2.546 -5.090 -4.359 1.00 0.00 C ATOM 116 CG ARG A 8 1.345 -5.947 -4.787 1.00 0.00 C ATOM 117 CD ARG A 8 0.212 -5.068 -5.333 1.00 0.00 C ATOM 118 NE ARG A 8 0.641 -4.257 -6.479 1.00 0.00 N ATOM 119 CZ ARG A 8 -0.147 -3.383 -7.120 1.00 0.00 C ATOM 120 NH1 ARG A 8 -1.419 -3.222 -6.746 1.00 0.00 N ATOM 121 NH2 ARG A 8 0.339 -2.665 -8.131 1.00 0.00 N ATOM 0 H ARG A 8 2.357 -5.293 -1.696 1.00 0.00 H new ATOM 0 HA ARG A 8 3.825 -6.710 -3.867 1.00 0.00 H new ATOM 0 HB2 ARG A 8 2.183 -4.168 -3.904 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.115 -4.806 -5.244 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.656 -6.661 -5.549 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.984 -6.525 -3.936 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.625 -5.700 -5.631 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.150 -4.412 -4.541 1.00 0.00 H new ATOM 0 HE ARG A 8 1.600 -4.366 -6.808 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.795 -3.766 -5.969 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.015 -2.555 -7.237 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.311 -2.780 -8.417 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.261 -2.000 -8.619 1.00 0.00 H new ATOM 135 N SER A 9 5.724 -4.929 -3.817 1.00 0.00 N ATOM 136 CA SER A 9 6.970 -4.220 -3.561 1.00 0.00 C ATOM 137 C SER A 9 6.870 -2.696 -3.713 1.00 0.00 C ATOM 138 O SER A 9 7.382 -2.130 -4.675 1.00 0.00 O ATOM 139 CB SER A 9 8.035 -4.798 -4.502 1.00 0.00 C ATOM 140 OG SER A 9 7.953 -6.212 -4.503 1.00 0.00 O ATOM 0 H SER A 9 5.726 -5.438 -4.701 1.00 0.00 H new ATOM 0 HA SER A 9 7.237 -4.372 -2.515 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.889 -4.415 -5.512 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.028 -4.482 -4.182 1.00 0.00 H new ATOM 0 HG SER A 9 8.633 -6.579 -5.106 1.00 0.00 H new ATOM 146 N PHE A 10 6.234 -2.034 -2.747 1.00 0.00 N ATOM 147 CA PHE A 10 6.106 -0.579 -2.703 1.00 0.00 C ATOM 148 C PHE A 10 7.333 0.046 -2.054 1.00 0.00 C ATOM 149 O PHE A 10 7.785 1.105 -2.468 1.00 0.00 O ATOM 150 CB PHE A 10 4.863 -0.185 -1.904 1.00 0.00 C ATOM 151 CG PHE A 10 3.583 -0.569 -2.601 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.292 -0.006 -3.855 1.00 0.00 C ATOM 153 CD2 PHE A 10 2.760 -1.576 -2.074 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.234 -0.510 -4.623 1.00 0.00 C ATOM 155 CE2 PHE A 10 1.639 -2.007 -2.798 1.00 0.00 C ATOM 156 CZ PHE A 10 1.429 -1.539 -4.108 1.00 0.00 C ATOM 0 H PHE A 10 5.786 -2.503 -1.960 1.00 0.00 H new ATOM 0 HA PHE A 10 6.016 -0.214 -3.726 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.898 -0.663 -0.925 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.871 0.891 -1.733 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.885 0.816 -4.227 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.989 -2.017 -1.115 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.038 -0.109 -5.607 1.00 0.00 H new ATOM 0 HE2 PHE A 10 0.938 -2.697 -2.351 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.649 -1.971 -4.717 1.00 0.00 H new ATOM 166 N VAL A 11 7.848 -0.612 -1.015 1.00 0.00 N ATOM 167 CA VAL A 11 9.003 -0.320 -0.193 1.00 0.00 C ATOM 168 C VAL A 11 9.105 1.070 0.463 1.00 0.00 C ATOM 169 O VAL A 11 10.036 1.353 1.216 1.00 0.00 O ATOM 170 CB VAL A 11 10.248 -0.845 -0.914 1.00 0.00 C ATOM 171 CG1 VAL A 11 10.778 0.096 -1.993 1.00 0.00 C ATOM 172 CG2 VAL A 11 11.287 -1.175 0.139 1.00 0.00 C ATOM 0 H VAL A 11 7.400 -1.471 -0.697 1.00 0.00 H new ATOM 0 HA VAL A 11 8.879 -0.866 0.742 1.00 0.00 H new ATOM 0 HB VAL A 11 9.982 -1.744 -1.470 1.00 0.00 H new ATOM 0 HG11 VAL A 11 11.660 -0.344 -2.458 1.00 0.00 H new ATOM 0 HG12 VAL A 11 10.009 0.253 -2.749 1.00 0.00 H new ATOM 0 HG13 VAL A 11 11.044 1.052 -1.543 1.00 0.00 H new ATOM 0 HG21 VAL A 11 12.188 -1.552 -0.345 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.529 -0.276 0.706 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.892 -1.934 0.814 1.00 0.00 H new ATOM 182 N GLU A 12 8.127 1.931 0.218 1.00 0.00 N ATOM 183 CA GLU A 12 8.005 3.258 0.807 1.00 0.00 C ATOM 184 C GLU A 12 6.548 3.536 1.201 1.00 0.00 C ATOM 185 O GLU A 12 5.611 3.195 0.475 1.00 0.00 O ATOM 186 CB GLU A 12 8.647 4.344 -0.071 1.00 0.00 C ATOM 187 CG GLU A 12 8.125 4.385 -1.510 1.00 0.00 C ATOM 188 CD GLU A 12 8.780 5.500 -2.318 1.00 0.00 C ATOM 189 OE1 GLU A 12 9.962 5.318 -2.683 1.00 0.00 O ATOM 190 OE2 GLU A 12 8.093 6.521 -2.545 1.00 0.00 O ATOM 0 H GLU A 12 7.364 1.715 -0.424 1.00 0.00 H new ATOM 0 HA GLU A 12 8.581 3.288 1.732 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.477 5.316 0.392 1.00 0.00 H new ATOM 0 HB3 GLU A 12 9.725 4.186 -0.093 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.315 3.426 -1.993 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.045 4.529 -1.501 1.00 0.00 H new ATOM 197 N LYS A 13 6.372 4.152 2.377 1.00 0.00 N ATOM 198 CA LYS A 13 5.072 4.481 2.948 1.00 0.00 C ATOM 199 C LYS A 13 4.239 5.325 1.985 1.00 0.00 C ATOM 200 O LYS A 13 3.024 5.170 1.932 1.00 0.00 O ATOM 201 CB LYS A 13 5.256 5.200 4.294 1.00 0.00 C ATOM 202 CG LYS A 13 3.916 5.423 5.011 1.00 0.00 C ATOM 203 CD LYS A 13 4.138 6.062 6.386 1.00 0.00 C ATOM 204 CE LYS A 13 2.796 6.313 7.082 1.00 0.00 C ATOM 205 NZ LYS A 13 2.989 6.943 8.400 1.00 0.00 N ATOM 0 H LYS A 13 7.152 4.440 2.967 1.00 0.00 H new ATOM 0 HA LYS A 13 4.527 3.553 3.119 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.916 4.613 4.932 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.744 6.161 4.129 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.276 6.065 4.405 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.397 4.472 5.126 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.758 5.410 7.001 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.678 7.002 6.274 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.174 6.954 6.457 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.263 5.370 7.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.064 7.101 8.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.563 6.319 9.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.476 7.854 8.281 1.00 0.00 H new ATOM 219 N SER A 14 4.880 6.211 1.228 1.00 0.00 N ATOM 220 CA SER A 14 4.238 7.082 0.262 1.00 0.00 C ATOM 221 C SER A 14 3.521 6.228 -0.779 1.00 0.00 C ATOM 222 O SER A 14 2.300 6.296 -0.923 1.00 0.00 O ATOM 223 CB SER A 14 5.345 7.925 -0.384 1.00 0.00 C ATOM 224 OG SER A 14 6.512 7.121 -0.472 1.00 0.00 O ATOM 0 H SER A 14 5.890 6.343 1.275 1.00 0.00 H new ATOM 0 HA SER A 14 3.498 7.733 0.728 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.039 8.262 -1.374 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.541 8.817 0.210 1.00 0.00 H new ATOM 0 HG SER A 14 6.848 7.132 -1.393 1.00 0.00 H new ATOM 230 N ALA A 15 4.302 5.416 -1.495 1.00 0.00 N ATOM 231 CA ALA A 15 3.796 4.518 -2.521 1.00 0.00 C ATOM 232 C ALA A 15 2.694 3.636 -1.942 1.00 0.00 C ATOM 233 O ALA A 15 1.652 3.476 -2.570 1.00 0.00 O ATOM 234 CB ALA A 15 4.923 3.673 -3.120 1.00 0.00 C ATOM 0 H ALA A 15 5.314 5.367 -1.373 1.00 0.00 H new ATOM 0 HA ALA A 15 3.374 5.115 -3.329 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.515 3.011 -3.884 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.670 4.328 -3.569 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.388 3.077 -2.335 1.00 0.00 H new ATOM 240 N LEU A 16 2.905 3.075 -0.747 1.00 0.00 N ATOM 241 CA LEU A 16 1.930 2.243 -0.091 1.00 0.00 C ATOM 242 C LEU A 16 0.625 3.026 0.104 1.00 0.00 C ATOM 243 O LEU A 16 -0.442 2.580 -0.319 1.00 0.00 O ATOM 244 CB LEU A 16 2.569 1.799 1.230 1.00 0.00 C ATOM 245 CG LEU A 16 1.956 0.557 1.862 1.00 0.00 C ATOM 246 CD1 LEU A 16 0.457 0.698 2.068 1.00 0.00 C ATOM 247 CD2 LEU A 16 2.194 -0.683 1.009 1.00 0.00 C ATOM 0 H LEU A 16 3.768 3.195 -0.216 1.00 0.00 H new ATOM 0 HA LEU A 16 1.662 1.364 -0.678 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.629 1.614 1.058 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.501 2.621 1.942 1.00 0.00 H new ATOM 0 HG LEU A 16 2.448 0.448 2.828 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.065 -0.212 2.521 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.258 1.545 2.725 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.029 0.863 1.106 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.742 -1.549 1.492 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.745 -0.540 0.026 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.266 -0.848 0.897 1.00 0.00 H new ATOM 259 N SER A 17 0.700 4.202 0.733 1.00 0.00 N ATOM 260 CA SER A 17 -0.463 5.042 0.988 1.00 0.00 C ATOM 261 C SER A 17 -1.200 5.305 -0.322 1.00 0.00 C ATOM 262 O SER A 17 -2.418 5.164 -0.389 1.00 0.00 O ATOM 263 CB SER A 17 -0.048 6.353 1.664 1.00 0.00 C ATOM 264 OG SER A 17 0.619 6.083 2.883 1.00 0.00 O ATOM 0 H SER A 17 1.575 4.596 1.079 1.00 0.00 H new ATOM 0 HA SER A 17 -1.137 4.523 1.669 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.605 6.922 1.002 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.928 6.969 1.851 1.00 0.00 H new ATOM 0 HG SER A 17 1.517 5.738 2.695 1.00 0.00 H new ATOM 270 N ARG A 18 -0.456 5.668 -1.370 1.00 0.00 N ATOM 271 CA ARG A 18 -1.041 5.907 -2.679 1.00 0.00 C ATOM 272 C ARG A 18 -1.734 4.631 -3.169 1.00 0.00 C ATOM 273 O ARG A 18 -2.853 4.680 -3.677 1.00 0.00 O ATOM 274 CB ARG A 18 0.028 6.403 -3.669 1.00 0.00 C ATOM 275 CG ARG A 18 -0.367 7.735 -4.321 1.00 0.00 C ATOM 276 CD ARG A 18 -1.624 7.632 -5.198 1.00 0.00 C ATOM 277 NE ARG A 18 -1.469 6.637 -6.269 1.00 0.00 N ATOM 278 CZ ARG A 18 -0.807 6.832 -7.419 1.00 0.00 C ATOM 279 NH1 ARG A 18 -0.189 7.991 -7.661 1.00 0.00 N ATOM 280 NH2 ARG A 18 -0.761 5.862 -8.330 1.00 0.00 N ATOM 0 H ARG A 18 0.554 5.801 -1.331 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.792 6.693 -2.606 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.978 6.522 -3.148 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.182 5.652 -4.444 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.536 8.477 -3.541 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.463 8.095 -4.929 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.479 7.365 -4.576 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.841 8.606 -5.637 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.900 5.724 -6.126 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.218 8.739 -6.968 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.312 8.128 -8.539 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.229 4.973 -8.152 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.258 6.008 -9.205 1.00 0.00 H new ATOM 294 N HIS A 19 -1.083 3.475 -3.005 1.00 0.00 N ATOM 295 CA HIS A 19 -1.637 2.202 -3.414 1.00 0.00 C ATOM 296 C HIS A 19 -2.948 1.928 -2.675 1.00 0.00 C ATOM 297 O HIS A 19 -3.866 1.377 -3.281 1.00 0.00 O ATOM 298 CB HIS A 19 -0.584 1.108 -3.250 1.00 0.00 C ATOM 299 CG HIS A 19 -1.190 -0.259 -3.203 1.00 0.00 C ATOM 300 ND1 HIS A 19 -1.941 -0.848 -4.194 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.277 -1.038 -2.084 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.475 -1.962 -3.673 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.112 -2.105 -2.390 1.00 0.00 N ATOM 0 H HIS A 19 -0.157 3.407 -2.583 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.898 2.221 -4.472 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.124 1.161 -4.077 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -0.019 1.285 -2.335 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -2.068 -0.502 -5.145 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.788 -0.858 -1.138 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.110 -2.649 -4.212 1.00 0.00 H new ATOM 311 N GLN A 20 -3.090 2.313 -1.400 1.00 0.00 N ATOM 312 CA GLN A 20 -4.362 2.119 -0.716 1.00 0.00 C ATOM 313 C GLN A 20 -5.548 2.765 -1.440 1.00 0.00 C ATOM 314 O GLN A 20 -6.685 2.477 -1.080 1.00 0.00 O ATOM 315 CB GLN A 20 -4.272 2.527 0.755 1.00 0.00 C ATOM 316 CG GLN A 20 -3.198 1.744 1.518 1.00 0.00 C ATOM 317 CD GLN A 20 -3.373 0.232 1.434 1.00 0.00 C ATOM 318 OE1 GLN A 20 -2.914 -0.343 0.331 1.00 0.00 O flip ATOM 319 NE2 GLN A 20 -3.899 -0.405 2.339 1.00 0.00 N flip ATOM 0 H GLN A 20 -2.358 2.749 -0.839 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.568 1.049 -0.742 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.054 3.593 0.820 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.239 2.369 1.232 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.217 2.011 1.125 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.214 2.046 2.565 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -4.239 0.077 3.171 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.997 -1.417 2.260 1.00 0.00 H new ATOM 328 N ARG A 21 -5.333 3.588 -2.474 1.00 0.00 N ATOM 329 CA ARG A 21 -6.438 4.092 -3.274 1.00 0.00 C ATOM 330 C ARG A 21 -7.262 2.904 -3.809 1.00 0.00 C ATOM 331 O ARG A 21 -8.478 3.026 -3.939 1.00 0.00 O ATOM 332 CB ARG A 21 -5.901 4.970 -4.414 1.00 0.00 C ATOM 333 CG ARG A 21 -7.028 5.754 -5.100 1.00 0.00 C ATOM 334 CD ARG A 21 -6.480 6.601 -6.255 1.00 0.00 C ATOM 335 NE ARG A 21 -6.015 5.767 -7.374 1.00 0.00 N ATOM 336 CZ ARG A 21 -6.804 5.232 -8.318 1.00 0.00 C ATOM 337 NH1 ARG A 21 -8.128 5.391 -8.271 1.00 0.00 N ATOM 338 NH2 ARG A 21 -6.263 4.531 -9.315 1.00 0.00 N ATOM 0 H ARG A 21 -4.412 3.912 -2.768 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.092 4.712 -2.661 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.160 5.666 -4.020 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.393 4.344 -5.148 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.781 5.062 -5.477 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.523 6.399 -4.373 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -7.256 7.281 -6.607 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.656 7.217 -5.894 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.014 5.581 -7.437 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -8.551 5.924 -7.511 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -8.717 4.979 -8.995 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.252 4.403 -9.358 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.860 4.123 -10.034 1.00 0.00 H new ATOM 352 N VAL A 22 -6.628 1.754 -4.108 1.00 0.00 N ATOM 353 CA VAL A 22 -7.376 0.588 -4.588 1.00 0.00 C ATOM 354 C VAL A 22 -8.189 -0.040 -3.446 1.00 0.00 C ATOM 355 O VAL A 22 -9.266 -0.582 -3.682 1.00 0.00 O ATOM 356 CB VAL A 22 -6.509 -0.464 -5.330 1.00 0.00 C ATOM 357 CG1 VAL A 22 -5.192 0.041 -5.913 1.00 0.00 C ATOM 358 CG2 VAL A 22 -6.124 -1.672 -4.478 1.00 0.00 C ATOM 0 H VAL A 22 -5.621 1.613 -4.027 1.00 0.00 H new ATOM 0 HA VAL A 22 -8.066 0.960 -5.346 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.194 -0.732 -6.135 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.674 -0.781 -6.407 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.394 0.830 -6.638 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.567 0.435 -5.112 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.519 -2.358 -5.071 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.551 -1.339 -3.613 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.026 -2.182 -4.141 1.00 0.00 H new ATOM 368 N HIS A 23 -7.673 0.019 -2.212 1.00 0.00 N ATOM 369 CA HIS A 23 -8.308 -0.545 -1.031 1.00 0.00 C ATOM 370 C HIS A 23 -7.832 0.175 0.237 1.00 0.00 C ATOM 371 O HIS A 23 -6.742 -0.075 0.746 1.00 0.00 O ATOM 372 CB HIS A 23 -8.159 -2.076 -0.974 1.00 0.00 C ATOM 373 CG HIS A 23 -6.845 -2.718 -1.390 1.00 0.00 C ATOM 374 ND1 HIS A 23 -6.755 -3.804 -2.234 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.567 -2.430 -0.970 1.00 0.00 C ATOM 376 CE1 HIS A 23 -5.461 -4.144 -2.340 1.00 0.00 C ATOM 377 NE2 HIS A 23 -4.708 -3.371 -1.551 1.00 0.00 N ATOM 0 H HIS A 23 -6.782 0.472 -2.010 1.00 0.00 H new ATOM 0 HA HIS A 23 -9.382 -0.370 -1.097 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -8.363 -2.386 0.051 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.943 -2.504 -1.599 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -7.536 -4.268 -2.697 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.278 -1.624 -0.311 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.081 -4.932 -2.974 1.00 0.00 H new ATOM 385 N LYS A 24 -8.662 1.083 0.754 1.00 0.00 N ATOM 386 CA LYS A 24 -8.372 1.880 1.936 1.00 0.00 C ATOM 387 C LYS A 24 -8.491 1.038 3.207 1.00 0.00 C ATOM 388 O LYS A 24 -9.436 1.172 3.981 1.00 0.00 O ATOM 389 CB LYS A 24 -9.164 3.204 1.943 1.00 0.00 C ATOM 390 CG LYS A 24 -10.621 3.190 1.452 1.00 0.00 C ATOM 391 CD LYS A 24 -11.559 2.353 2.329 1.00 0.00 C ATOM 392 CE LYS A 24 -13.018 2.563 1.911 1.00 0.00 C ATOM 393 NZ LYS A 24 -13.935 1.803 2.778 1.00 0.00 N ATOM 0 H LYS A 24 -9.576 1.286 0.348 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.330 2.197 1.905 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.162 3.586 2.964 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.615 3.922 1.333 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.992 4.214 1.413 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.648 2.802 0.434 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -11.299 1.298 2.245 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -11.431 2.630 3.375 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -13.264 3.624 1.959 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -13.151 2.251 0.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -14.916 1.964 2.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -13.714 0.789 2.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -13.824 2.119 3.763 1.00 0.00 H new ATOM 407 N ASN A 25 -7.508 0.157 3.405 1.00 0.00 N ATOM 408 CA ASN A 25 -7.390 -0.731 4.560 1.00 0.00 C ATOM 409 C ASN A 25 -7.226 0.043 5.879 1.00 0.00 C ATOM 410 O ASN A 25 -6.154 0.056 6.476 1.00 0.00 O ATOM 411 CB ASN A 25 -6.208 -1.695 4.369 1.00 0.00 C ATOM 412 CG ASN A 25 -6.176 -2.767 5.458 1.00 0.00 C ATOM 413 OD1 ASN A 25 -7.155 -2.975 6.167 1.00 0.00 O ATOM 414 ND2 ASN A 25 -5.060 -3.474 5.603 1.00 0.00 N ATOM 0 H ASN A 25 -6.744 0.039 2.739 1.00 0.00 H new ATOM 0 HA ASN A 25 -8.319 -1.297 4.627 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -6.280 -2.171 3.391 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.274 -1.134 4.382 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.007 -4.204 6.313 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.256 -3.287 5.004 1.00 0.00 H new HETATM 421 N NH2 A 26 -8.280 0.706 6.345 1.00 0.00 N TER 424 NH2 A 26 HETATM 425 ZN ZN A 27 -2.739 -3.590 -1.258 1.00 0.00 ZN