USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 201 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 Set 1.1: A 3 CYS SG : rot 161:sc= 0.65 USER MOD Set 1.2: A 6 CYS SG : rot -51:sc= 0.321 USER MOD Set 1.3: A 19 HIS : no HE2:sc= -1.74 K(o=-0.98,f=-2.3) USER MOD Set 1.4: A 20 GLN : amide:sc= 0.979 K(o=-0.98,f=-2.7) USER MOD Set 1.5: A 23 HIS : no HE2:sc= -1.19 K(o=-0.98,f=-1.9) USER MOD Single : A 1 TYR N :NH3+ -171:sc= 1.28 (180deg=1.18) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 180:sc= -0.0682 USER MOD Single : A 17 SER OG : rot 80:sc= 1.11 USER MOD Single : A 24 LYS NZ :NH3+ -141:sc= -0.0556 (180deg=-1.08) USER MOD ----------------------------------------------------------------- ATOM 7 N TYR A 1 8.074 -2.270 1.533 1.00 0.00 N ATOM 8 CA TYR A 1 6.945 -2.325 2.443 1.00 0.00 C ATOM 9 C TYR A 1 5.843 -3.146 1.775 1.00 0.00 C ATOM 10 O TYR A 1 5.446 -2.830 0.655 1.00 0.00 O ATOM 11 CB TYR A 1 6.444 -0.909 2.745 1.00 0.00 C ATOM 12 CG TYR A 1 7.454 -0.007 3.427 1.00 0.00 C ATOM 13 CD1 TYR A 1 7.692 -0.143 4.806 1.00 0.00 C ATOM 14 CD2 TYR A 1 8.120 0.996 2.698 1.00 0.00 C ATOM 15 CE1 TYR A 1 8.575 0.733 5.460 1.00 0.00 C ATOM 16 CE2 TYR A 1 9.004 1.871 3.353 1.00 0.00 C ATOM 17 CZ TYR A 1 9.231 1.740 4.732 1.00 0.00 C ATOM 18 OH TYR A 1 10.068 2.611 5.362 1.00 0.00 O ATOM 0 H1 TYR A 1 8.892 -1.850 2.019 1.00 0.00 H new ATOM 0 H2 TYR A 1 8.314 -3.232 1.220 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.826 -1.689 0.707 1.00 0.00 H new ATOM 0 HA TYR A 1 7.239 -2.787 3.386 1.00 0.00 H new ATOM 0 HB2 TYR A 1 6.134 -0.442 1.810 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.558 -0.980 3.375 1.00 0.00 H new ATOM 0 HD1 TYR A 1 7.195 -0.923 5.364 1.00 0.00 H new ATOM 0 HD2 TYR A 1 7.952 1.093 1.636 1.00 0.00 H new ATOM 0 HE1 TYR A 1 8.749 0.632 6.521 1.00 0.00 H new ATOM 0 HE2 TYR A 1 9.509 2.645 2.794 1.00 0.00 H new ATOM 0 HH TYR A 1 10.437 3.241 4.708 1.00 0.00 H new ATOM 28 N LYS A 2 5.351 -4.188 2.446 1.00 0.00 N ATOM 29 CA LYS A 2 4.295 -5.041 1.919 1.00 0.00 C ATOM 30 C LYS A 2 2.937 -4.529 2.406 1.00 0.00 C ATOM 31 O LYS A 2 2.747 -4.337 3.605 1.00 0.00 O ATOM 32 CB LYS A 2 4.569 -6.506 2.295 1.00 0.00 C ATOM 33 CG LYS A 2 4.474 -6.815 3.796 1.00 0.00 C ATOM 34 CD LYS A 2 5.051 -8.208 4.073 1.00 0.00 C ATOM 35 CE LYS A 2 4.892 -8.578 5.550 1.00 0.00 C ATOM 36 NZ LYS A 2 5.495 -9.892 5.836 1.00 0.00 N ATOM 0 H LYS A 2 5.677 -4.462 3.373 1.00 0.00 H new ATOM 0 HA LYS A 2 4.276 -5.002 0.830 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.861 -7.141 1.762 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.566 -6.776 1.945 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.020 -6.064 4.367 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.435 -6.770 4.122 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.544 -8.947 3.452 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.106 -8.231 3.799 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.362 -7.816 6.172 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.834 -8.595 5.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 5.373 -10.118 6.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.029 -10.621 5.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.509 -9.866 5.607 1.00 0.00 H new ATOM 50 N CYS A 3 1.987 -4.292 1.496 1.00 0.00 N ATOM 51 CA CYS A 3 0.657 -3.819 1.862 1.00 0.00 C ATOM 52 C CYS A 3 -0.051 -4.854 2.732 1.00 0.00 C ATOM 53 O CYS A 3 -0.359 -5.935 2.248 1.00 0.00 O ATOM 54 CB CYS A 3 -0.166 -3.601 0.596 1.00 0.00 C ATOM 55 SG CYS A 3 -1.921 -3.344 0.916 1.00 0.00 S ATOM 0 H CYS A 3 2.121 -4.423 0.493 1.00 0.00 H new ATOM 0 HA CYS A 3 0.756 -2.886 2.416 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.228 -2.737 0.060 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.047 -4.464 -0.059 1.00 0.00 H new ATOM 0 HG CYS A 3 -2.474 -2.787 -0.120 1.00 0.00 H new ATOM 60 N GLY A 4 -0.333 -4.547 3.999 1.00 0.00 N ATOM 61 CA GLY A 4 -1.012 -5.473 4.903 1.00 0.00 C ATOM 62 C GLY A 4 -2.210 -6.191 4.264 1.00 0.00 C ATOM 63 O GLY A 4 -2.422 -7.377 4.499 1.00 0.00 O ATOM 0 H GLY A 4 -0.097 -3.651 4.426 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.296 -6.218 5.251 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.354 -4.925 5.781 1.00 0.00 H new ATOM 67 N LEU A 5 -2.994 -5.467 3.460 1.00 0.00 N ATOM 68 CA LEU A 5 -4.185 -5.984 2.808 1.00 0.00 C ATOM 69 C LEU A 5 -3.920 -6.827 1.552 1.00 0.00 C ATOM 70 O LEU A 5 -4.811 -7.588 1.179 1.00 0.00 O ATOM 71 CB LEU A 5 -5.141 -4.827 2.474 1.00 0.00 C ATOM 72 CG LEU A 5 -5.771 -4.160 3.711 1.00 0.00 C ATOM 73 CD1 LEU A 5 -4.819 -3.213 4.451 1.00 0.00 C ATOM 74 CD2 LEU A 5 -7.006 -3.363 3.272 1.00 0.00 C ATOM 0 H LEU A 5 -2.809 -4.487 3.245 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.638 -6.668 3.525 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.598 -4.073 1.904 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.937 -5.201 1.830 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.027 -4.963 4.403 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.331 -2.780 5.310 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.945 -3.768 4.791 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.503 -2.416 3.778 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.460 -2.887 4.141 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.709 -2.599 2.553 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.728 -4.036 2.809 1.00 0.00 H new ATOM 86 N CYS A 6 -2.765 -6.728 0.873 1.00 0.00 N ATOM 87 CA CYS A 6 -2.567 -7.517 -0.356 1.00 0.00 C ATOM 88 C CYS A 6 -1.104 -7.771 -0.731 1.00 0.00 C ATOM 89 O CYS A 6 -0.801 -8.102 -1.873 1.00 0.00 O ATOM 90 CB CYS A 6 -3.311 -6.865 -1.531 1.00 0.00 C ATOM 91 SG CYS A 6 -2.513 -5.403 -2.232 1.00 0.00 S ATOM 0 H CYS A 6 -1.980 -6.133 1.140 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.984 -8.500 -0.138 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.431 -7.607 -2.320 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.311 -6.589 -1.198 1.00 0.00 H new ATOM 0 HG CYS A 6 -2.231 -4.564 -1.280 1.00 0.00 H new ATOM 96 N GLU A 7 -0.208 -7.620 0.239 1.00 0.00 N ATOM 97 CA GLU A 7 1.236 -7.787 0.212 1.00 0.00 C ATOM 98 C GLU A 7 1.958 -7.480 -1.098 1.00 0.00 C ATOM 99 O GLU A 7 2.902 -8.174 -1.468 1.00 0.00 O ATOM 100 CB GLU A 7 1.621 -9.136 0.835 1.00 0.00 C ATOM 101 CG GLU A 7 1.029 -9.273 2.248 1.00 0.00 C ATOM 102 CD GLU A 7 1.539 -10.526 2.952 1.00 0.00 C ATOM 103 OE1 GLU A 7 1.104 -11.624 2.546 1.00 0.00 O ATOM 104 OE2 GLU A 7 2.364 -10.361 3.878 1.00 0.00 O ATOM 0 H GLU A 7 -0.517 -7.345 1.172 1.00 0.00 H new ATOM 0 HA GLU A 7 1.623 -6.980 0.834 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.261 -9.949 0.204 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.706 -9.224 0.880 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.287 -8.393 2.838 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.059 -9.307 2.186 1.00 0.00 H new ATOM 111 N ARG A 8 1.555 -6.401 -1.766 1.00 0.00 N ATOM 112 CA ARG A 8 2.268 -5.905 -2.926 1.00 0.00 C ATOM 113 C ARG A 8 3.407 -5.084 -2.311 1.00 0.00 C ATOM 114 O ARG A 8 3.194 -4.403 -1.304 1.00 0.00 O ATOM 115 CB ARG A 8 1.345 -5.072 -3.821 1.00 0.00 C ATOM 116 CG ARG A 8 0.285 -5.945 -4.502 1.00 0.00 C ATOM 117 CD ARG A 8 -0.712 -5.073 -5.276 1.00 0.00 C ATOM 118 NE ARG A 8 -1.969 -5.792 -5.525 1.00 0.00 N ATOM 119 CZ ARG A 8 -2.186 -6.682 -6.503 1.00 0.00 C ATOM 120 NH1 ARG A 8 -1.216 -6.996 -7.364 1.00 0.00 N ATOM 121 NH2 ARG A 8 -3.381 -7.263 -6.614 1.00 0.00 N ATOM 0 H ARG A 8 0.731 -5.854 -1.516 1.00 0.00 H new ATOM 0 HA ARG A 8 2.642 -6.690 -3.583 1.00 0.00 H new ATOM 0 HB2 ARG A 8 0.855 -4.302 -3.224 1.00 0.00 H new ATOM 0 HB3 ARG A 8 1.937 -4.559 -4.579 1.00 0.00 H new ATOM 0 HG2 ARG A 8 0.766 -6.648 -5.182 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.244 -6.536 -3.754 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.917 -4.163 -4.712 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.271 -4.768 -6.225 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.748 -5.596 -4.896 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.299 -6.557 -7.281 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.392 -7.675 -8.105 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.125 -7.029 -5.956 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.551 -7.941 -7.357 1.00 0.00 H new ATOM 135 N SER A 9 4.604 -5.182 -2.885 1.00 0.00 N ATOM 136 CA SER A 9 5.805 -4.518 -2.397 1.00 0.00 C ATOM 137 C SER A 9 5.918 -3.076 -2.897 1.00 0.00 C ATOM 138 O SER A 9 5.900 -2.846 -4.104 1.00 0.00 O ATOM 139 CB SER A 9 7.028 -5.320 -2.856 1.00 0.00 C ATOM 140 OG SER A 9 6.828 -6.697 -2.590 1.00 0.00 O ATOM 0 H SER A 9 4.767 -5.740 -3.723 1.00 0.00 H new ATOM 0 HA SER A 9 5.752 -4.476 -1.309 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.195 -5.167 -3.922 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.920 -4.967 -2.340 1.00 0.00 H new ATOM 0 HG SER A 9 7.612 -7.205 -2.887 1.00 0.00 H new ATOM 146 N PHE A 10 6.061 -2.120 -1.977 1.00 0.00 N ATOM 147 CA PHE A 10 6.231 -0.701 -2.262 1.00 0.00 C ATOM 148 C PHE A 10 7.550 -0.260 -1.642 1.00 0.00 C ATOM 149 O PHE A 10 7.747 -0.406 -0.439 1.00 0.00 O ATOM 150 CB PHE A 10 5.062 0.088 -1.677 1.00 0.00 C ATOM 151 CG PHE A 10 3.739 -0.317 -2.285 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.400 0.135 -3.572 1.00 0.00 C ATOM 153 CD2 PHE A 10 2.982 -1.338 -1.686 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.336 -0.463 -4.268 1.00 0.00 C ATOM 155 CE2 PHE A 10 1.885 -1.895 -2.353 1.00 0.00 C ATOM 156 CZ PHE A 10 1.603 -1.505 -3.673 1.00 0.00 C ATOM 0 H PHE A 10 6.061 -2.324 -0.978 1.00 0.00 H new ATOM 0 HA PHE A 10 6.249 -0.519 -3.336 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.026 -0.065 -0.598 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.225 1.153 -1.843 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.957 0.941 -4.026 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.249 -1.696 -0.703 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.081 -0.122 -5.261 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.259 -2.621 -1.856 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.824 -2.005 -4.230 1.00 0.00 H new ATOM 166 N VAL A 11 8.464 0.269 -2.454 1.00 0.00 N ATOM 167 CA VAL A 11 9.778 0.682 -1.978 1.00 0.00 C ATOM 168 C VAL A 11 9.702 1.774 -0.904 1.00 0.00 C ATOM 169 O VAL A 11 10.491 1.754 0.037 1.00 0.00 O ATOM 170 CB VAL A 11 10.691 1.066 -3.157 1.00 0.00 C ATOM 171 CG1 VAL A 11 10.822 -0.102 -4.145 1.00 0.00 C ATOM 172 CG2 VAL A 11 10.224 2.320 -3.907 1.00 0.00 C ATOM 0 H VAL A 11 8.314 0.421 -3.451 1.00 0.00 H new ATOM 0 HA VAL A 11 10.231 -0.176 -1.482 1.00 0.00 H new ATOM 0 HB VAL A 11 11.662 1.296 -2.719 1.00 0.00 H new ATOM 0 HG11 VAL A 11 11.471 0.191 -4.970 1.00 0.00 H new ATOM 0 HG12 VAL A 11 11.251 -0.964 -3.634 1.00 0.00 H new ATOM 0 HG13 VAL A 11 9.837 -0.363 -4.533 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.913 2.533 -4.725 1.00 0.00 H new ATOM 0 HG22 VAL A 11 9.225 2.153 -4.309 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.202 3.167 -3.221 1.00 0.00 H new ATOM 182 N GLU A 12 8.767 2.724 -1.038 1.00 0.00 N ATOM 183 CA GLU A 12 8.606 3.837 -0.113 1.00 0.00 C ATOM 184 C GLU A 12 7.260 3.802 0.624 1.00 0.00 C ATOM 185 O GLU A 12 6.236 3.359 0.094 1.00 0.00 O ATOM 186 CB GLU A 12 8.811 5.166 -0.857 1.00 0.00 C ATOM 187 CG GLU A 12 8.006 5.243 -2.162 1.00 0.00 C ATOM 188 CD GLU A 12 7.844 6.672 -2.677 1.00 0.00 C ATOM 189 OE1 GLU A 12 8.795 7.462 -2.495 1.00 0.00 O ATOM 190 OE2 GLU A 12 6.758 6.951 -3.230 1.00 0.00 O ATOM 0 H GLU A 12 8.095 2.735 -1.805 1.00 0.00 H new ATOM 0 HA GLU A 12 9.370 3.743 0.659 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.521 5.991 -0.206 1.00 0.00 H new ATOM 0 HB3 GLU A 12 9.870 5.294 -1.080 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.501 4.641 -2.924 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.020 4.806 -2.001 1.00 0.00 H new ATOM 197 N LYS A 13 7.279 4.300 1.864 1.00 0.00 N ATOM 198 CA LYS A 13 6.122 4.399 2.743 1.00 0.00 C ATOM 199 C LYS A 13 5.023 5.236 2.079 1.00 0.00 C ATOM 200 O LYS A 13 3.838 4.947 2.233 1.00 0.00 O ATOM 201 CB LYS A 13 6.577 5.012 4.075 1.00 0.00 C ATOM 202 CG LYS A 13 5.425 5.225 5.066 1.00 0.00 C ATOM 203 CD LYS A 13 5.950 5.860 6.359 1.00 0.00 C ATOM 204 CE LYS A 13 4.795 6.160 7.320 1.00 0.00 C ATOM 205 NZ LYS A 13 5.280 6.832 8.538 1.00 0.00 N ATOM 0 H LYS A 13 8.133 4.656 2.293 1.00 0.00 H new ATOM 0 HA LYS A 13 5.701 3.412 2.933 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.324 4.362 4.530 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.062 5.968 3.881 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.665 5.867 4.619 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.946 4.271 5.289 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.663 5.188 6.837 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.486 6.781 6.127 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.058 6.790 6.822 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.291 5.232 7.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.478 7.024 9.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.966 6.219 9.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.739 7.729 8.280 1.00 0.00 H new ATOM 219 N SER A 14 5.406 6.275 1.336 1.00 0.00 N ATOM 220 CA SER A 14 4.482 7.145 0.631 1.00 0.00 C ATOM 221 C SER A 14 3.674 6.310 -0.363 1.00 0.00 C ATOM 222 O SER A 14 2.444 6.353 -0.356 1.00 0.00 O ATOM 223 CB SER A 14 5.295 8.254 -0.051 1.00 0.00 C ATOM 224 OG SER A 14 6.635 7.824 -0.239 1.00 0.00 O ATOM 0 H SER A 14 6.384 6.534 1.209 1.00 0.00 H new ATOM 0 HA SER A 14 3.771 7.616 1.310 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.847 8.507 -1.012 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.276 9.158 0.558 1.00 0.00 H new ATOM 0 HG SER A 14 7.148 8.535 -0.676 1.00 0.00 H new ATOM 230 N ALA A 15 4.366 5.538 -1.206 1.00 0.00 N ATOM 231 CA ALA A 15 3.716 4.675 -2.181 1.00 0.00 C ATOM 232 C ALA A 15 2.832 3.657 -1.468 1.00 0.00 C ATOM 233 O ALA A 15 1.715 3.418 -1.910 1.00 0.00 O ATOM 234 CB ALA A 15 4.726 3.975 -3.090 1.00 0.00 C ATOM 0 H ALA A 15 5.385 5.498 -1.228 1.00 0.00 H new ATOM 0 HA ALA A 15 3.094 5.302 -2.820 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.197 3.341 -3.802 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.307 4.722 -3.631 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.395 3.362 -2.486 1.00 0.00 H new ATOM 240 N LEU A 16 3.305 3.062 -0.367 1.00 0.00 N ATOM 241 CA LEU A 16 2.541 2.100 0.393 1.00 0.00 C ATOM 242 C LEU A 16 1.216 2.729 0.835 1.00 0.00 C ATOM 243 O LEU A 16 0.136 2.189 0.582 1.00 0.00 O ATOM 244 CB LEU A 16 3.434 1.697 1.575 1.00 0.00 C ATOM 245 CG LEU A 16 2.974 0.499 2.393 1.00 0.00 C ATOM 246 CD1 LEU A 16 1.605 0.683 3.018 1.00 0.00 C ATOM 247 CD2 LEU A 16 2.897 -0.756 1.543 1.00 0.00 C ATOM 0 H LEU A 16 4.234 3.244 0.013 1.00 0.00 H new ATOM 0 HA LEU A 16 2.274 1.215 -0.185 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.433 1.486 1.192 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.523 2.553 2.244 1.00 0.00 H new ATOM 0 HG LEU A 16 3.722 0.405 3.180 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.341 -0.209 3.586 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.622 1.545 3.684 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.866 0.845 2.234 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.565 -1.592 2.158 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.189 -0.601 0.729 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.881 -0.977 1.130 1.00 0.00 H new ATOM 259 N SER A 17 1.309 3.884 1.497 1.00 0.00 N ATOM 260 CA SER A 17 0.157 4.619 1.992 1.00 0.00 C ATOM 261 C SER A 17 -0.793 4.938 0.838 1.00 0.00 C ATOM 262 O SER A 17 -1.991 4.675 0.913 1.00 0.00 O ATOM 263 CB SER A 17 0.623 5.897 2.700 1.00 0.00 C ATOM 264 OG SER A 17 1.577 5.589 3.699 1.00 0.00 O ATOM 0 H SER A 17 2.200 4.336 1.704 1.00 0.00 H new ATOM 0 HA SER A 17 -0.384 4.008 2.714 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.057 6.585 1.974 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.231 6.404 3.148 1.00 0.00 H new ATOM 0 HG SER A 17 2.454 5.452 3.283 1.00 0.00 H new ATOM 270 N ARG A 18 -0.254 5.499 -0.244 1.00 0.00 N ATOM 271 CA ARG A 18 -1.045 5.857 -1.407 1.00 0.00 C ATOM 272 C ARG A 18 -1.692 4.620 -2.036 1.00 0.00 C ATOM 273 O ARG A 18 -2.827 4.695 -2.508 1.00 0.00 O ATOM 274 CB ARG A 18 -0.171 6.641 -2.394 1.00 0.00 C ATOM 275 CG ARG A 18 -1.004 7.269 -3.520 1.00 0.00 C ATOM 276 CD ARG A 18 -0.214 8.376 -4.227 1.00 0.00 C ATOM 277 NE ARG A 18 1.060 7.879 -4.773 1.00 0.00 N ATOM 278 CZ ARG A 18 1.320 7.597 -6.059 1.00 0.00 C ATOM 279 NH1 ARG A 18 0.363 7.648 -6.987 1.00 0.00 N ATOM 280 NH2 ARG A 18 2.560 7.263 -6.417 1.00 0.00 N ATOM 0 H ARG A 18 0.739 5.715 -0.333 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.869 6.504 -1.106 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.367 7.424 -1.860 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.578 5.976 -2.824 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.288 6.502 -4.240 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.927 7.679 -3.111 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.817 8.793 -5.034 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.017 9.186 -3.525 1.00 0.00 H new ATOM 0 HE ARG A 18 1.820 7.735 -4.108 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.589 7.905 -6.725 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.583 7.430 -7.959 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.300 7.224 -5.716 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.769 7.047 -7.392 1.00 0.00 H new ATOM 294 N HIS A 19 -1.002 3.473 -2.045 1.00 0.00 N ATOM 295 CA HIS A 19 -1.543 2.270 -2.646 1.00 0.00 C ATOM 296 C HIS A 19 -2.830 1.830 -1.945 1.00 0.00 C ATOM 297 O HIS A 19 -3.684 1.218 -2.586 1.00 0.00 O ATOM 298 CB HIS A 19 -0.464 1.182 -2.690 1.00 0.00 C ATOM 299 CG HIS A 19 -1.051 -0.188 -2.852 1.00 0.00 C ATOM 300 ND1 HIS A 19 -1.670 -0.692 -3.975 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.354 -1.011 -1.807 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.324 -1.806 -3.601 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.177 -2.020 -2.286 1.00 0.00 N ATOM 0 H HIS A 19 -0.072 3.363 -1.642 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.831 2.474 -3.677 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.219 1.383 -3.515 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.124 1.218 -1.773 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.638 -0.295 -4.914 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.014 -0.897 -0.788 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.889 -2.440 -4.268 1.00 0.00 H new ATOM 311 N GLN A 20 -3.009 2.142 -0.654 1.00 0.00 N ATOM 312 CA GLN A 20 -4.226 1.746 0.041 1.00 0.00 C ATOM 313 C GLN A 20 -5.487 2.165 -0.714 1.00 0.00 C ATOM 314 O GLN A 20 -6.520 1.514 -0.565 1.00 0.00 O ATOM 315 CB GLN A 20 -4.253 2.265 1.479 1.00 0.00 C ATOM 316 CG GLN A 20 -2.997 1.866 2.253 1.00 0.00 C ATOM 317 CD GLN A 20 -2.665 0.388 2.147 1.00 0.00 C ATOM 318 OE1 GLN A 20 -3.397 -0.460 2.645 1.00 0.00 O ATOM 319 NE2 GLN A 20 -1.557 0.071 1.493 1.00 0.00 N ATOM 0 H GLN A 20 -2.337 2.657 -0.085 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.217 0.657 0.079 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.345 3.351 1.471 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.133 1.874 1.989 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.152 2.448 1.884 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.129 2.126 3.303 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.973 0.805 1.092 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.288 -0.907 1.390 1.00 0.00 H new ATOM 328 N ARG A 21 -5.400 3.222 -1.534 1.00 0.00 N ATOM 329 CA ARG A 21 -6.503 3.712 -2.345 1.00 0.00 C ATOM 330 C ARG A 21 -7.222 2.598 -3.117 1.00 0.00 C ATOM 331 O ARG A 21 -8.419 2.730 -3.355 1.00 0.00 O ATOM 332 CB ARG A 21 -6.020 4.817 -3.291 1.00 0.00 C ATOM 333 CG ARG A 21 -5.717 6.103 -2.510 1.00 0.00 C ATOM 334 CD ARG A 21 -5.244 7.208 -3.457 1.00 0.00 C ATOM 335 NE ARG A 21 -5.051 8.471 -2.730 1.00 0.00 N ATOM 336 CZ ARG A 21 -4.873 9.667 -3.306 1.00 0.00 C ATOM 337 NH1 ARG A 21 -4.787 9.774 -4.633 1.00 0.00 N ATOM 338 NH2 ARG A 21 -4.783 10.760 -2.547 1.00 0.00 N ATOM 0 H ARG A 21 -4.543 3.763 -1.648 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.240 4.129 -1.659 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.125 4.486 -3.818 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.781 5.015 -4.046 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.610 6.430 -1.977 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.951 5.907 -1.759 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.309 6.910 -3.932 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.976 7.349 -4.253 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.053 8.434 -1.711 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.857 8.941 -5.217 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.651 10.689 -5.063 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.850 10.683 -1.532 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.647 11.673 -2.981 1.00 0.00 H new ATOM 352 N VAL A 22 -6.543 1.508 -3.511 1.00 0.00 N ATOM 353 CA VAL A 22 -7.244 0.445 -4.236 1.00 0.00 C ATOM 354 C VAL A 22 -8.340 -0.191 -3.365 1.00 0.00 C ATOM 355 O VAL A 22 -9.376 -0.603 -3.879 1.00 0.00 O ATOM 356 CB VAL A 22 -6.302 -0.641 -4.800 1.00 0.00 C ATOM 357 CG1 VAL A 22 -5.024 -0.101 -5.432 1.00 0.00 C ATOM 358 CG2 VAL A 22 -5.869 -1.668 -3.758 1.00 0.00 C ATOM 0 H VAL A 22 -5.550 1.345 -3.347 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.708 0.928 -5.096 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.922 -1.106 -5.567 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.422 -0.931 -5.801 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.279 0.559 -6.261 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.456 0.455 -4.686 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.209 -2.401 -4.222 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.340 -1.164 -2.949 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.748 -2.173 -3.358 1.00 0.00 H new ATOM 368 N HIS A 23 -8.099 -0.286 -2.053 1.00 0.00 N ATOM 369 CA HIS A 23 -9.011 -0.904 -1.097 1.00 0.00 C ATOM 370 C HIS A 23 -9.881 0.168 -0.457 1.00 0.00 C ATOM 371 O HIS A 23 -11.107 0.097 -0.453 1.00 0.00 O ATOM 372 CB HIS A 23 -8.210 -1.613 0.012 1.00 0.00 C ATOM 373 CG HIS A 23 -7.025 -2.401 -0.471 1.00 0.00 C ATOM 374 ND1 HIS A 23 -7.082 -3.543 -1.233 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.705 -2.065 -0.291 1.00 0.00 C ATOM 376 CE1 HIS A 23 -5.819 -3.893 -1.516 1.00 0.00 C ATOM 377 NE2 HIS A 23 -4.946 -3.058 -0.938 1.00 0.00 N ATOM 0 H HIS A 23 -7.247 0.073 -1.622 1.00 0.00 H new ATOM 0 HA HIS A 23 -9.633 -1.628 -1.623 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.865 -0.865 0.726 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.879 -2.284 0.552 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -7.927 -4.033 -1.528 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.324 -1.207 0.243 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.542 -4.738 -2.130 1.00 0.00 H new ATOM 385 N LYS A 24 -9.184 1.150 0.113 1.00 0.00 N ATOM 386 CA LYS A 24 -9.651 2.294 0.866 1.00 0.00 C ATOM 387 C LYS A 24 -10.808 1.986 1.831 1.00 0.00 C ATOM 388 O LYS A 24 -11.657 2.843 2.079 1.00 0.00 O ATOM 389 CB LYS A 24 -9.950 3.479 -0.068 1.00 0.00 C ATOM 390 CG LYS A 24 -11.053 3.188 -1.099 1.00 0.00 C ATOM 391 CD LYS A 24 -11.659 4.452 -1.729 1.00 0.00 C ATOM 392 CE LYS A 24 -10.714 5.233 -2.654 1.00 0.00 C ATOM 393 NZ LYS A 24 -9.750 6.064 -1.910 1.00 0.00 N ATOM 0 H LYS A 24 -8.166 1.155 0.046 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.831 2.584 1.523 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -10.244 4.339 0.533 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -9.036 3.755 -0.594 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.642 2.560 -1.890 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -11.847 2.617 -0.617 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -12.545 4.168 -2.296 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -11.991 5.115 -0.930 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.171 4.532 -3.288 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.303 5.870 -3.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.621 6.971 -2.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.110 6.239 -0.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.837 5.569 -1.852 1.00 0.00 H new