USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 191 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= -0.0278 USER MOD Single : A 17 LYS NZ :NH3+ -128:sc= -0.96 (180deg=-4.28!) USER MOD Single : A 20 HIS : +bothHN:sc= -2.04 K(o=-2,f=-4!) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.229 USER MOD Single : A 23 THR OG1 : rot 21:sc= 0.592! USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -159:sc= -0.0385 (180deg=-0.338) USER MOD Single : A 30 THR OG1 : rot 170:sc= -0.107! USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 9 -14.751 -4.989 2.592 1.00 0.00 N ATOM 2 CA LYS A 9 -13.481 -5.586 2.089 1.00 0.00 C ATOM 3 C LYS A 9 -13.453 -5.507 0.567 1.00 0.00 C ATOM 4 O LYS A 9 -13.466 -6.530 -0.118 1.00 0.00 O ATOM 5 CB LYS A 9 -13.396 -7.046 2.538 1.00 0.00 C ATOM 6 CG LYS A 9 -13.208 -7.105 4.055 1.00 0.00 C ATOM 7 CD LYS A 9 -13.025 -8.560 4.492 1.00 0.00 C ATOM 8 CE LYS A 9 -12.860 -8.620 6.011 1.00 0.00 C ATOM 9 NZ LYS A 9 -12.347 -9.963 6.402 1.00 0.00 N ATOM 0 HA LYS A 9 -12.630 -5.037 2.491 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -14.303 -7.578 2.253 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -12.564 -7.543 2.039 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -12.340 -6.515 4.347 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -14.073 -6.670 4.556 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -13.886 -9.154 4.185 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.151 -8.990 4.003 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -12.170 -7.844 6.344 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -13.815 -8.427 6.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.235 -10.004 7.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -13.021 -10.694 6.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.427 -10.129 5.947 1.00 0.00 H new ATOM 23 N ILE A 10 -13.415 -4.283 0.042 1.00 0.00 N ATOM 24 CA ILE A 10 -13.388 -4.067 -1.401 1.00 0.00 C ATOM 25 C ILE A 10 -12.492 -2.879 -1.742 1.00 0.00 C ATOM 26 O ILE A 10 -12.740 -1.754 -1.312 1.00 0.00 O ATOM 27 CB ILE A 10 -14.815 -3.819 -1.906 1.00 0.00 C ATOM 28 CG1 ILE A 10 -14.850 -3.911 -3.443 1.00 0.00 C ATOM 29 CG2 ILE A 10 -15.300 -2.429 -1.464 1.00 0.00 C ATOM 30 CD1 ILE A 10 -14.584 -5.352 -3.912 1.00 0.00 C ATOM 0 H ILE A 10 -13.402 -3.427 0.596 1.00 0.00 H new ATOM 0 HA ILE A 10 -12.983 -4.953 -1.889 1.00 0.00 H new ATOM 0 HB ILE A 10 -15.473 -4.578 -1.482 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -15.821 -3.578 -3.809 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -14.102 -3.242 -3.869 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -16.314 -2.265 -1.828 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -15.291 -2.370 -0.376 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -14.639 -1.666 -1.874 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -14.614 -5.392 -5.001 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -13.602 -5.672 -3.564 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -15.347 -6.014 -3.504 1.00 0.00 H new ATOM 42 N VAL A 11 -11.444 -3.144 -2.513 1.00 0.00 N ATOM 43 CA VAL A 11 -10.510 -2.094 -2.907 1.00 0.00 C ATOM 44 C VAL A 11 -11.065 -1.279 -4.056 1.00 0.00 C ATOM 45 O VAL A 11 -11.531 -1.820 -5.059 1.00 0.00 O ATOM 46 CB VAL A 11 -9.168 -2.703 -3.313 1.00 0.00 C ATOM 47 CG1 VAL A 11 -9.376 -3.684 -4.467 1.00 0.00 C ATOM 48 CG2 VAL A 11 -8.219 -1.588 -3.760 1.00 0.00 C ATOM 0 H VAL A 11 -11.220 -4.070 -2.876 1.00 0.00 H new ATOM 0 HA VAL A 11 -10.364 -1.436 -2.050 1.00 0.00 H new ATOM 0 HB VAL A 11 -8.739 -3.231 -2.462 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.418 -4.116 -4.754 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -10.053 -4.478 -4.152 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.806 -3.158 -5.319 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -7.261 -2.020 -4.050 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -8.652 -1.061 -4.610 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -8.067 -0.888 -2.938 1.00 0.00 H new ATOM 58 N SER A 12 -10.995 0.035 -3.898 1.00 0.00 N ATOM 59 CA SER A 12 -11.476 0.955 -4.918 1.00 0.00 C ATOM 60 C SER A 12 -10.609 2.200 -4.947 1.00 0.00 C ATOM 61 O SER A 12 -10.478 2.913 -3.953 1.00 0.00 O ATOM 62 CB SER A 12 -12.920 1.355 -4.649 1.00 0.00 C ATOM 63 OG SER A 12 -13.700 0.188 -4.422 1.00 0.00 O ATOM 0 H SER A 12 -10.608 0.489 -3.070 1.00 0.00 H new ATOM 0 HA SER A 12 -11.424 0.449 -5.882 1.00 0.00 H new ATOM 0 HB2 SER A 12 -12.971 2.014 -3.782 1.00 0.00 H new ATOM 0 HB3 SER A 12 -13.318 1.913 -5.497 1.00 0.00 H new ATOM 0 HG SER A 12 -14.629 0.445 -4.247 1.00 0.00 H new ATOM 69 N CYS A 13 -10.023 2.444 -6.100 1.00 0.00 N ATOM 70 CA CYS A 13 -9.158 3.601 -6.287 1.00 0.00 C ATOM 71 C CYS A 13 -9.945 4.890 -6.060 1.00 0.00 C ATOM 72 O CYS A 13 -11.078 4.857 -5.580 1.00 0.00 O ATOM 73 CB CYS A 13 -8.578 3.577 -7.703 1.00 0.00 C ATOM 74 SG CYS A 13 -7.094 4.608 -7.776 1.00 0.00 S ATOM 0 H CYS A 13 -10.127 1.857 -6.928 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.343 3.563 -5.564 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.335 2.554 -7.989 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.319 3.940 -8.415 1.00 0.00 H new ATOM 79 N ARG A 14 -9.340 6.025 -6.406 1.00 0.00 N ATOM 80 CA ARG A 14 -9.997 7.325 -6.234 1.00 0.00 C ATOM 81 C ARG A 14 -9.675 8.241 -7.412 1.00 0.00 C ATOM 82 O ARG A 14 -9.899 9.450 -7.354 1.00 0.00 O ATOM 83 CB ARG A 14 -9.535 7.973 -4.912 1.00 0.00 C ATOM 84 CG ARG A 14 -10.640 8.888 -4.345 1.00 0.00 C ATOM 85 CD ARG A 14 -11.635 8.068 -3.512 1.00 0.00 C ATOM 86 NE ARG A 14 -12.897 8.788 -3.384 1.00 0.00 N ATOM 87 CZ ARG A 14 -13.969 8.206 -2.859 1.00 0.00 C ATOM 88 NH1 ARG A 14 -13.906 6.968 -2.448 1.00 0.00 N ATOM 89 NH2 ARG A 14 -15.087 8.870 -2.754 1.00 0.00 N ATOM 0 H ARG A 14 -8.402 6.074 -6.805 1.00 0.00 H new ATOM 0 HA ARG A 14 -11.076 7.175 -6.198 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -9.289 7.198 -4.187 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -8.627 8.551 -5.081 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -10.194 9.668 -3.728 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -11.163 9.387 -5.161 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -11.806 7.101 -3.985 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -11.218 7.871 -2.524 1.00 0.00 H new ATOM 0 HE ARG A 14 -12.957 9.755 -3.703 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -13.033 6.447 -2.530 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -14.730 6.522 -2.045 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -15.138 9.837 -3.075 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -15.910 8.422 -2.351 1.00 0.00 H new ATOM 103 N ILE A 15 -9.147 7.649 -8.482 1.00 0.00 N ATOM 104 CA ILE A 15 -8.790 8.401 -9.686 1.00 0.00 C ATOM 105 C ILE A 15 -9.390 7.726 -10.913 1.00 0.00 C ATOM 106 O ILE A 15 -9.801 8.389 -11.866 1.00 0.00 O ATOM 107 CB ILE A 15 -7.267 8.455 -9.832 1.00 0.00 C ATOM 108 CG1 ILE A 15 -6.650 9.082 -8.576 1.00 0.00 C ATOM 109 CG2 ILE A 15 -6.902 9.298 -11.057 1.00 0.00 C ATOM 110 CD1 ILE A 15 -5.154 8.767 -8.533 1.00 0.00 C ATOM 0 H ILE A 15 -8.956 6.649 -8.541 1.00 0.00 H new ATOM 0 HA ILE A 15 -9.183 9.414 -9.600 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.880 7.444 -9.957 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.806 10.161 -8.581 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -7.140 8.693 -7.684 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.818 9.337 -11.162 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -7.337 8.849 -11.950 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -7.291 10.309 -10.932 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.714 9.212 -7.641 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.010 7.687 -8.508 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.670 9.177 -9.419 1.00 0.00 H new ATOM 122 N CYS A 16 -9.431 6.395 -10.878 1.00 0.00 N ATOM 123 CA CYS A 16 -9.976 5.606 -11.982 1.00 0.00 C ATOM 124 C CYS A 16 -10.906 4.518 -11.450 1.00 0.00 C ATOM 125 O CYS A 16 -11.599 3.853 -12.219 1.00 0.00 O ATOM 126 CB CYS A 16 -8.831 4.961 -12.759 1.00 0.00 C ATOM 127 SG CYS A 16 -8.090 3.655 -11.752 1.00 0.00 S ATOM 0 H CYS A 16 -9.092 5.838 -10.094 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.544 6.264 -12.639 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.200 4.548 -13.698 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.081 5.710 -13.014 1.00 0.00 H new ATOM 132 N LYS A 17 -10.915 4.341 -10.130 1.00 0.00 N ATOM 133 CA LYS A 17 -11.761 3.332 -9.509 1.00 0.00 C ATOM 134 C LYS A 17 -11.382 1.940 -10.000 1.00 0.00 C ATOM 135 O LYS A 17 -12.246 1.094 -10.232 1.00 0.00 O ATOM 136 CB LYS A 17 -13.229 3.612 -9.827 1.00 0.00 C ATOM 137 CG LYS A 17 -13.528 5.105 -9.644 1.00 0.00 C ATOM 138 CD LYS A 17 -13.124 5.544 -8.233 1.00 0.00 C ATOM 139 CE LYS A 17 -13.786 6.885 -7.905 1.00 0.00 C ATOM 140 NZ LYS A 17 -13.459 7.269 -6.502 1.00 0.00 N ATOM 0 H LYS A 17 -10.349 4.881 -9.476 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.613 3.374 -8.430 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -13.452 3.310 -10.850 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -13.871 3.021 -9.173 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -12.983 5.688 -10.387 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -14.589 5.295 -9.805 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -13.426 4.790 -7.506 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -12.040 5.636 -8.166 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -13.437 7.654 -8.595 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -14.866 6.810 -8.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.336 7.492 -5.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.974 6.479 -6.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.839 8.104 -6.506 1.00 0.00 H new ATOM 154 N GLY A 18 -10.081 1.708 -10.152 1.00 0.00 N ATOM 155 CA GLY A 18 -9.587 0.413 -10.612 1.00 0.00 C ATOM 156 C GLY A 18 -9.391 -0.539 -9.437 1.00 0.00 C ATOM 157 O GLY A 18 -9.896 -0.298 -8.340 1.00 0.00 O ATOM 0 H GLY A 18 -9.352 2.397 -9.964 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -10.292 -0.019 -11.322 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -8.643 0.545 -11.140 1.00 0.00 H new ATOM 161 N ASP A 19 -8.656 -1.622 -9.675 1.00 0.00 N ATOM 162 CA ASP A 19 -8.395 -2.611 -8.629 1.00 0.00 C ATOM 163 C ASP A 19 -7.128 -2.256 -7.857 1.00 0.00 C ATOM 164 O ASP A 19 -6.155 -3.009 -7.866 1.00 0.00 O ATOM 165 CB ASP A 19 -8.236 -3.997 -9.256 1.00 0.00 C ATOM 166 CG ASP A 19 -7.221 -3.943 -10.392 1.00 0.00 C ATOM 167 OD1 ASP A 19 -6.418 -3.025 -10.400 1.00 0.00 O ATOM 168 OD2 ASP A 19 -7.261 -4.822 -11.238 1.00 0.00 O ATOM 0 H ASP A 19 -8.232 -1.838 -10.577 1.00 0.00 H new ATOM 0 HA ASP A 19 -9.238 -2.614 -7.939 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.910 -4.712 -8.500 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.197 -4.347 -9.633 1.00 0.00 H new ATOM 173 N HIS A 20 -7.149 -1.106 -7.187 1.00 0.00 N ATOM 174 CA HIS A 20 -6.000 -0.663 -6.412 1.00 0.00 C ATOM 175 C HIS A 20 -6.294 0.681 -5.753 1.00 0.00 C ATOM 176 O HIS A 20 -6.945 1.545 -6.339 1.00 0.00 O ATOM 177 CB HIS A 20 -4.764 -0.538 -7.310 1.00 0.00 C ATOM 178 CG HIS A 20 -5.141 0.133 -8.603 1.00 0.00 C ATOM 179 ND1 HIS A 20 -5.131 -0.541 -9.814 1.00 0.00 N ATOM 180 CD2 HIS A 20 -5.531 1.419 -8.894 1.00 0.00 C ATOM 181 CE1 HIS A 20 -5.501 0.331 -10.768 1.00 0.00 C ATOM 182 NE2 HIS A 20 -5.756 1.540 -10.261 1.00 0.00 N ATOM 0 H HIS A 20 -7.946 -0.469 -7.167 1.00 0.00 H new ATOM 0 HA HIS A 20 -5.802 -1.405 -5.638 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.991 0.038 -6.802 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -4.347 -1.525 -7.510 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -4.887 -1.521 -9.956 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -5.645 2.214 -8.171 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.582 0.084 -11.816 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -6.052 2.374 -10.768 1.00 0.00 H new ATOM 189 N TRP A 21 -5.806 0.848 -4.533 1.00 0.00 N ATOM 190 CA TRP A 21 -6.013 2.089 -3.798 1.00 0.00 C ATOM 191 C TRP A 21 -5.406 3.264 -4.560 1.00 0.00 C ATOM 192 O TRP A 21 -5.026 3.132 -5.724 1.00 0.00 O ATOM 193 CB TRP A 21 -5.371 1.988 -2.412 1.00 0.00 C ATOM 194 CG TRP A 21 -6.192 1.093 -1.539 1.00 0.00 C ATOM 195 CD1 TRP A 21 -6.028 -0.246 -1.428 1.00 0.00 C ATOM 196 CD2 TRP A 21 -7.296 1.445 -0.656 1.00 0.00 C ATOM 197 NE1 TRP A 21 -6.962 -0.737 -0.533 1.00 0.00 N ATOM 198 CE2 TRP A 21 -7.767 0.267 -0.030 1.00 0.00 C ATOM 199 CE3 TRP A 21 -7.930 2.661 -0.340 1.00 0.00 C ATOM 200 CZ2 TRP A 21 -8.827 0.292 0.876 1.00 0.00 C ATOM 201 CZ3 TRP A 21 -8.998 2.690 0.571 1.00 0.00 C ATOM 202 CH2 TRP A 21 -9.445 1.509 1.178 1.00 0.00 C ATOM 0 H TRP A 21 -5.266 0.143 -4.031 1.00 0.00 H new ATOM 0 HA TRP A 21 -7.085 2.254 -3.688 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -4.357 1.597 -2.498 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -5.294 2.978 -1.963 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -5.289 -0.834 -1.952 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -7.046 -1.720 -0.276 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -7.593 3.578 -0.801 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -9.168 -0.622 1.341 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -9.478 3.629 0.805 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -10.266 1.539 1.879 1.00 0.00 H new ATOM 213 N THR A 22 -5.314 4.412 -3.896 1.00 0.00 N ATOM 214 CA THR A 22 -4.749 5.603 -4.520 1.00 0.00 C ATOM 215 C THR A 22 -3.225 5.544 -4.505 1.00 0.00 C ATOM 216 O THR A 22 -2.575 5.747 -5.531 1.00 0.00 O ATOM 217 CB THR A 22 -5.218 6.856 -3.777 1.00 0.00 C ATOM 218 OG1 THR A 22 -4.774 6.797 -2.428 1.00 0.00 O ATOM 219 CG2 THR A 22 -6.744 6.931 -3.812 1.00 0.00 C ATOM 0 H THR A 22 -5.621 4.543 -2.932 1.00 0.00 H new ATOM 0 HA THR A 22 -5.091 5.644 -5.554 1.00 0.00 H new ATOM 0 HB THR A 22 -4.803 7.742 -4.258 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.072 7.599 -1.950 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.077 7.824 -3.282 1.00 0.00 H new ATOM 0 HG22 THR A 22 -7.082 6.976 -4.847 1.00 0.00 H new ATOM 0 HG23 THR A 22 -7.163 6.047 -3.331 1.00 0.00 H new ATOM 227 N THR A 23 -2.661 5.267 -3.334 1.00 0.00 N ATOM 228 CA THR A 23 -1.210 5.186 -3.196 1.00 0.00 C ATOM 229 C THR A 23 -0.628 4.201 -4.207 1.00 0.00 C ATOM 230 O THR A 23 0.590 4.086 -4.341 1.00 0.00 O ATOM 231 CB THR A 23 -0.833 4.750 -1.772 1.00 0.00 C ATOM 232 OG1 THR A 23 0.391 4.030 -1.805 1.00 0.00 O ATOM 233 CG2 THR A 23 -1.933 3.859 -1.194 1.00 0.00 C ATOM 0 H THR A 23 -3.181 5.096 -2.473 1.00 0.00 H new ATOM 0 HA THR A 23 -0.794 6.175 -3.389 1.00 0.00 H new ATOM 0 HB THR A 23 -0.720 5.634 -1.144 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.879 4.251 -2.626 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.660 3.553 -0.184 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.872 4.413 -1.164 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.053 2.975 -1.821 1.00 0.00 H new ATOM 241 N ARG A 24 -1.506 3.493 -4.919 1.00 0.00 N ATOM 242 CA ARG A 24 -1.069 2.517 -5.923 1.00 0.00 C ATOM 243 C ARG A 24 -1.938 2.613 -7.177 1.00 0.00 C ATOM 244 O ARG A 24 -2.460 1.609 -7.660 1.00 0.00 O ATOM 245 CB ARG A 24 -1.146 1.100 -5.341 1.00 0.00 C ATOM 246 CG ARG A 24 -2.420 0.959 -4.506 1.00 0.00 C ATOM 247 CD ARG A 24 -2.695 -0.521 -4.234 1.00 0.00 C ATOM 248 NE ARG A 24 -1.637 -1.087 -3.404 1.00 0.00 N ATOM 249 CZ ARG A 24 -1.755 -2.299 -2.871 1.00 0.00 C ATOM 250 NH1 ARG A 24 -2.830 -3.007 -3.089 1.00 0.00 N ATOM 251 NH2 ARG A 24 -0.795 -2.783 -2.132 1.00 0.00 N ATOM 0 H ARG A 24 -2.518 3.575 -4.822 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.037 2.737 -6.197 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -1.143 0.364 -6.145 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.270 0.901 -4.724 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.311 1.498 -3.565 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.263 1.405 -5.033 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.658 -0.634 -3.735 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.758 -1.066 -5.176 1.00 0.00 H new ATOM 0 HE ARG A 24 -0.792 -0.543 -3.230 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.580 -2.630 -3.669 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.920 -3.937 -2.680 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.046 -2.231 -1.963 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.886 -3.713 -1.723 1.00 0.00 H new ATOM 265 N CYS A 25 -2.083 3.831 -7.702 1.00 0.00 N ATOM 266 CA CYS A 25 -2.885 4.057 -8.906 1.00 0.00 C ATOM 267 C CYS A 25 -1.973 4.284 -10.120 1.00 0.00 C ATOM 268 O CYS A 25 -1.374 5.352 -10.242 1.00 0.00 O ATOM 269 CB CYS A 25 -3.764 5.295 -8.717 1.00 0.00 C ATOM 270 SG CYS A 25 -4.688 5.608 -10.243 1.00 0.00 S ATOM 0 H CYS A 25 -1.657 4.673 -7.314 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.506 3.178 -9.076 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.452 5.143 -7.886 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.148 6.159 -8.467 1.00 0.00 H new ATOM 275 N PRO A 26 -1.842 3.329 -11.019 1.00 0.00 N ATOM 276 CA PRO A 26 -0.970 3.493 -12.216 1.00 0.00 C ATOM 277 C PRO A 26 -1.662 4.298 -13.316 1.00 0.00 C ATOM 278 O PRO A 26 -1.490 4.023 -14.504 1.00 0.00 O ATOM 279 CB PRO A 26 -0.697 2.051 -12.654 1.00 0.00 C ATOM 280 CG PRO A 26 -1.921 1.288 -12.247 1.00 0.00 C ATOM 281 CD PRO A 26 -2.492 2.001 -11.008 1.00 0.00 C ATOM 0 HA PRO A 26 -0.058 4.050 -12.001 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -0.532 1.989 -13.730 1.00 0.00 H new ATOM 0 HB3 PRO A 26 0.196 1.653 -12.171 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -2.653 1.270 -13.055 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.673 0.252 -12.018 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.577 2.089 -11.064 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -2.263 1.454 -10.093 1.00 0.00 H new ATOM 289 N TYR A 27 -2.443 5.296 -12.906 1.00 0.00 N ATOM 290 CA TYR A 27 -3.158 6.149 -13.855 1.00 0.00 C ATOM 291 C TYR A 27 -3.337 7.549 -13.278 1.00 0.00 C ATOM 292 O TYR A 27 -4.260 8.272 -13.653 1.00 0.00 O ATOM 293 CB TYR A 27 -4.532 5.555 -14.172 1.00 0.00 C ATOM 294 CG TYR A 27 -4.374 4.149 -14.711 1.00 0.00 C ATOM 295 CD1 TYR A 27 -3.698 3.936 -15.920 1.00 0.00 C ATOM 296 CD2 TYR A 27 -4.906 3.060 -14.007 1.00 0.00 C ATOM 297 CE1 TYR A 27 -3.554 2.638 -16.422 1.00 0.00 C ATOM 298 CE2 TYR A 27 -4.761 1.763 -14.511 1.00 0.00 C ATOM 299 CZ TYR A 27 -4.086 1.551 -15.718 1.00 0.00 C ATOM 300 OH TYR A 27 -3.943 0.271 -16.214 1.00 0.00 O ATOM 0 H TYR A 27 -2.597 5.534 -11.926 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.570 6.208 -14.771 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.148 5.542 -13.273 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.047 6.178 -14.903 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -3.288 4.774 -16.464 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.428 3.222 -13.075 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.032 2.474 -17.353 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -5.171 0.924 -13.968 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.369 -0.366 -15.603 1.00 0.00 H new ATOM 310 N LYS A 28 -2.449 7.925 -12.365 1.00 0.00 N ATOM 311 CA LYS A 28 -2.520 9.243 -11.741 1.00 0.00 C ATOM 312 C LYS A 28 -2.139 10.335 -12.738 1.00 0.00 C ATOM 313 O LYS A 28 -1.832 11.463 -12.351 1.00 0.00 O ATOM 314 CB LYS A 28 -1.596 9.304 -10.510 1.00 0.00 C ATOM 315 CG LYS A 28 -0.302 8.521 -10.768 1.00 0.00 C ATOM 316 CD LYS A 28 0.348 8.987 -12.075 1.00 0.00 C ATOM 317 CE LYS A 28 1.784 8.462 -12.142 1.00 0.00 C ATOM 318 NZ LYS A 28 2.638 9.228 -11.190 1.00 0.00 N ATOM 0 H LYS A 28 -1.677 7.342 -12.042 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.548 9.412 -11.419 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.359 10.342 -10.277 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.110 8.892 -9.642 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.390 8.665 -9.938 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.519 7.454 -10.821 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.224 8.624 -12.929 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.344 10.076 -12.128 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.806 7.401 -11.894 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.172 8.561 -13.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.636 9.140 -11.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.361 10.230 -11.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.514 8.849 -10.230 1.00 0.00 H new ATOM 332 N ASP A 29 -2.158 9.990 -14.018 1.00 0.00 N ATOM 333 CA ASP A 29 -1.815 10.929 -15.063 1.00 0.00 C ATOM 334 C ASP A 29 -2.707 12.165 -15.001 1.00 0.00 C ATOM 335 O ASP A 29 -2.525 13.121 -15.753 1.00 0.00 O ATOM 336 CB ASP A 29 -1.953 10.218 -16.412 1.00 0.00 C ATOM 337 CG ASP A 29 -3.407 10.204 -16.883 1.00 0.00 C ATOM 338 OD1 ASP A 29 -4.261 9.836 -16.093 1.00 0.00 O ATOM 339 OD2 ASP A 29 -3.643 10.559 -18.026 1.00 0.00 O ATOM 0 H ASP A 29 -2.410 9.060 -14.353 1.00 0.00 H new ATOM 0 HA ASP A 29 -0.788 11.271 -14.930 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -1.332 10.718 -17.155 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -1.586 9.195 -16.326 1.00 0.00 H new ATOM 344 N THR A 30 -3.667 12.125 -14.095 1.00 0.00 N ATOM 345 CA THR A 30 -4.598 13.235 -13.919 1.00 0.00 C ATOM 346 C THR A 30 -3.963 14.336 -13.075 1.00 0.00 C ATOM 347 O THR A 30 -3.652 15.414 -13.580 1.00 0.00 O ATOM 348 CB THR A 30 -5.875 12.740 -13.237 1.00 0.00 C ATOM 349 OG1 THR A 30 -5.597 12.433 -11.879 1.00 0.00 O ATOM 350 CG2 THR A 30 -6.385 11.488 -13.952 1.00 0.00 C ATOM 0 H THR A 30 -3.826 11.337 -13.467 1.00 0.00 H new ATOM 0 HA THR A 30 -4.843 13.640 -14.901 1.00 0.00 H new ATOM 0 HB THR A 30 -6.637 13.518 -13.284 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.437 12.272 -11.401 1.00 0.00 H new ATOM 0 HG21 THR A 30 -7.295 11.136 -13.465 1.00 0.00 H new ATOM 0 HG22 THR A 30 -6.600 11.726 -14.994 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.625 10.708 -13.907 1.00 0.00 H new ATOM 358 N LEU A 31 -3.775 14.054 -11.790 1.00 0.00 N ATOM 359 CA LEU A 31 -3.176 15.025 -10.881 1.00 0.00 C ATOM 360 C LEU A 31 -4.012 16.302 -10.834 1.00 0.00 C ATOM 361 O LEU A 31 -4.739 16.542 -9.870 1.00 0.00 O ATOM 362 CB LEU A 31 -1.749 15.359 -11.336 1.00 0.00 C ATOM 363 CG LEU A 31 -1.007 16.149 -10.235 1.00 0.00 C ATOM 364 CD1 LEU A 31 -0.411 15.190 -9.195 1.00 0.00 C ATOM 365 CD2 LEU A 31 0.129 16.963 -10.865 1.00 0.00 C ATOM 0 H LEU A 31 -4.027 13.166 -11.356 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.144 14.589 -9.883 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.207 14.440 -11.562 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.781 15.944 -12.255 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.719 16.813 -9.745 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.108 15.763 -8.427 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -1.211 14.609 -8.736 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.293 14.516 -9.683 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.652 17.520 -10.088 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.828 16.289 -11.361 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.284 17.659 -11.595 1.00 0.00 H new ATOM 377 N GLY A 32 -3.904 17.115 -11.879 1.00 0.00 N ATOM 378 CA GLY A 32 -4.656 18.363 -11.943 1.00 0.00 C ATOM 379 C GLY A 32 -4.172 19.232 -13.098 1.00 0.00 C ATOM 380 O GLY A 32 -4.733 19.118 -14.176 1.00 0.00 O ATOM 0 H GLY A 32 -3.308 16.935 -12.687 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.717 18.147 -12.065 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.548 18.906 -11.004 1.00 0.00 H new TER 384 GLY A 32 HETATM 385 ZN ZN A 300 -6.357 3.821 -10.108 1.00 0.00 ZN