USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=7 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+ 161:sc= -0.0187 (180deg=-0.561) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -127:sc= -2.33 (180deg=-5.07!) USER MOD Single : A 20 HIS : no HD1:sc= -2.29 K(o=-2.3,f=-4.4!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 9 -9.330 -5.706 2.479 1.00 0.00 N ATOM 2 CA LYS A 9 -10.129 -6.261 1.350 1.00 0.00 C ATOM 3 C LYS A 9 -10.912 -5.133 0.680 1.00 0.00 C ATOM 4 O LYS A 9 -10.781 -3.967 1.055 1.00 0.00 O ATOM 5 CB LYS A 9 -11.084 -7.349 1.875 1.00 0.00 C ATOM 6 CG LYS A 9 -11.592 -6.985 3.276 1.00 0.00 C ATOM 7 CD LYS A 9 -12.333 -5.646 3.230 1.00 0.00 C ATOM 8 CE LYS A 9 -13.175 -5.482 4.498 1.00 0.00 C ATOM 9 NZ LYS A 9 -12.362 -5.863 5.687 1.00 0.00 N ATOM 0 HA LYS A 9 -9.464 -6.712 0.614 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.927 -7.461 1.193 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.569 -8.309 1.906 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -12.257 -7.766 3.646 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.755 -6.924 3.971 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.619 -4.826 3.147 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.973 -5.603 2.348 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -13.514 -4.450 4.591 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -14.067 -6.106 4.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.792 -5.461 6.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -12.331 -6.899 5.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.395 -5.495 5.579 1.00 0.00 H new ATOM 23 N ILE A 10 -11.725 -5.492 -0.313 1.00 0.00 N ATOM 24 CA ILE A 10 -12.533 -4.517 -1.040 1.00 0.00 C ATOM 25 C ILE A 10 -11.760 -3.213 -1.244 1.00 0.00 C ATOM 26 O ILE A 10 -11.769 -2.333 -0.385 1.00 0.00 O ATOM 27 CB ILE A 10 -13.823 -4.257 -0.265 1.00 0.00 C ATOM 28 CG1 ILE A 10 -14.704 -5.508 -0.322 1.00 0.00 C ATOM 29 CG2 ILE A 10 -14.581 -3.072 -0.877 1.00 0.00 C ATOM 30 CD1 ILE A 10 -15.832 -5.384 0.704 1.00 0.00 C ATOM 0 H ILE A 10 -11.841 -6.454 -0.632 1.00 0.00 H new ATOM 0 HA ILE A 10 -12.775 -4.918 -2.024 1.00 0.00 H new ATOM 0 HB ILE A 10 -13.576 -4.021 0.770 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -15.120 -5.628 -1.323 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -14.107 -6.396 -0.116 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -15.498 -2.898 -0.315 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -13.956 -2.180 -0.837 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -14.828 -3.295 -1.915 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -16.460 -6.274 0.664 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -15.406 -5.285 1.703 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -16.435 -4.505 0.477 1.00 0.00 H new ATOM 42 N VAL A 11 -11.088 -3.104 -2.390 1.00 0.00 N ATOM 43 CA VAL A 11 -10.303 -1.908 -2.711 1.00 0.00 C ATOM 44 C VAL A 11 -10.950 -1.127 -3.838 1.00 0.00 C ATOM 45 O VAL A 11 -11.349 -1.690 -4.857 1.00 0.00 O ATOM 46 CB VAL A 11 -8.885 -2.307 -3.114 1.00 0.00 C ATOM 47 CG1 VAL A 11 -8.942 -3.270 -4.303 1.00 0.00 C ATOM 48 CG2 VAL A 11 -8.095 -1.057 -3.507 1.00 0.00 C ATOM 0 H VAL A 11 -11.070 -3.826 -3.111 1.00 0.00 H new ATOM 0 HA VAL A 11 -10.265 -1.276 -1.824 1.00 0.00 H new ATOM 0 HB VAL A 11 -8.394 -2.798 -2.274 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.930 -3.554 -4.590 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -9.503 -4.161 -4.023 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.434 -2.781 -5.144 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -7.083 -1.342 -3.795 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -8.586 -0.565 -4.347 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -8.052 -0.372 -2.660 1.00 0.00 H new ATOM 58 N SER A 12 -11.037 0.183 -3.643 1.00 0.00 N ATOM 59 CA SER A 12 -11.624 1.070 -4.642 1.00 0.00 C ATOM 60 C SER A 12 -10.735 2.281 -4.853 1.00 0.00 C ATOM 61 O SER A 12 -10.470 3.053 -3.931 1.00 0.00 O ATOM 62 CB SER A 12 -13.006 1.534 -4.204 1.00 0.00 C ATOM 63 OG SER A 12 -13.771 0.413 -3.782 1.00 0.00 O ATOM 0 H SER A 12 -10.708 0.656 -2.801 1.00 0.00 H new ATOM 0 HA SER A 12 -11.714 0.515 -5.576 1.00 0.00 H new ATOM 0 HB2 SER A 12 -12.919 2.255 -3.391 1.00 0.00 H new ATOM 0 HB3 SER A 12 -13.509 2.042 -5.027 1.00 0.00 H new ATOM 0 HG SER A 12 -14.660 0.712 -3.499 1.00 0.00 H new ATOM 69 N CYS A 13 -10.282 2.431 -6.081 1.00 0.00 N ATOM 70 CA CYS A 13 -9.417 3.545 -6.447 1.00 0.00 C ATOM 71 C CYS A 13 -10.217 4.844 -6.492 1.00 0.00 C ATOM 72 O CYS A 13 -11.441 4.824 -6.625 1.00 0.00 O ATOM 73 CB CYS A 13 -8.782 3.277 -7.812 1.00 0.00 C ATOM 74 SG CYS A 13 -7.370 4.382 -8.055 1.00 0.00 S ATOM 0 H CYS A 13 -10.497 1.795 -6.849 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.632 3.644 -5.697 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.458 2.238 -7.876 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.517 3.431 -8.602 1.00 0.00 H new ATOM 79 N ARG A 14 -9.518 5.976 -6.375 1.00 0.00 N ATOM 80 CA ARG A 14 -10.170 7.291 -6.396 1.00 0.00 C ATOM 81 C ARG A 14 -9.763 8.075 -7.643 1.00 0.00 C ATOM 82 O ARG A 14 -9.850 9.303 -7.670 1.00 0.00 O ATOM 83 CB ARG A 14 -9.781 8.079 -5.129 1.00 0.00 C ATOM 84 CG ARG A 14 -10.901 9.054 -4.744 1.00 0.00 C ATOM 85 CD ARG A 14 -10.376 10.058 -3.718 1.00 0.00 C ATOM 86 NE ARG A 14 -9.490 11.022 -4.361 1.00 0.00 N ATOM 87 CZ ARG A 14 -8.640 11.755 -3.651 1.00 0.00 C ATOM 88 NH1 ARG A 14 -8.587 11.619 -2.354 1.00 0.00 N ATOM 89 NH2 ARG A 14 -7.859 12.611 -4.250 1.00 0.00 N ATOM 0 H ARG A 14 -8.505 6.010 -6.265 1.00 0.00 H new ATOM 0 HA ARG A 14 -11.250 7.147 -6.418 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -9.592 7.389 -4.307 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -8.856 8.628 -5.304 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -11.261 9.578 -5.629 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -11.748 8.506 -4.331 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -11.211 10.578 -3.248 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -9.841 9.533 -2.927 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.524 11.135 -5.374 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.198 10.950 -1.886 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.934 12.182 -1.808 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.901 12.717 -5.264 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.206 13.174 -3.705 1.00 0.00 H new ATOM 103 N ILE A 15 -9.320 7.357 -8.675 1.00 0.00 N ATOM 104 CA ILE A 15 -8.899 7.988 -9.929 1.00 0.00 C ATOM 105 C ILE A 15 -9.555 7.296 -11.118 1.00 0.00 C ATOM 106 O ILE A 15 -9.990 7.949 -12.067 1.00 0.00 O ATOM 107 CB ILE A 15 -7.379 7.899 -10.071 1.00 0.00 C ATOM 108 CG1 ILE A 15 -6.709 8.592 -8.881 1.00 0.00 C ATOM 109 CG2 ILE A 15 -6.947 8.587 -11.368 1.00 0.00 C ATOM 110 CD1 ILE A 15 -5.233 8.195 -8.826 1.00 0.00 C ATOM 0 H ILE A 15 -9.243 6.340 -8.669 1.00 0.00 H new ATOM 0 HA ILE A 15 -9.206 9.034 -9.910 1.00 0.00 H new ATOM 0 HB ILE A 15 -7.080 6.851 -10.095 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.803 9.674 -8.976 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -7.208 8.309 -7.954 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.864 8.524 -11.470 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -7.421 8.094 -12.217 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -7.249 9.634 -11.342 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.755 8.688 -7.979 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.151 7.114 -8.711 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.740 8.500 -9.749 1.00 0.00 H new ATOM 122 N CYS A 16 -9.618 5.967 -11.061 1.00 0.00 N ATOM 123 CA CYS A 16 -10.215 5.174 -12.136 1.00 0.00 C ATOM 124 C CYS A 16 -11.162 4.127 -11.560 1.00 0.00 C ATOM 125 O CYS A 16 -11.880 3.454 -12.299 1.00 0.00 O ATOM 126 CB CYS A 16 -9.108 4.486 -12.930 1.00 0.00 C ATOM 127 SG CYS A 16 -8.283 3.265 -11.880 1.00 0.00 S ATOM 0 H CYS A 16 -9.262 5.415 -10.280 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.783 5.834 -12.792 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.526 4.000 -13.812 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.387 5.223 -13.284 1.00 0.00 H new ATOM 132 N LYS A 17 -11.161 3.998 -10.237 1.00 0.00 N ATOM 133 CA LYS A 17 -12.026 3.036 -9.572 1.00 0.00 C ATOM 134 C LYS A 17 -11.775 1.627 -10.100 1.00 0.00 C ATOM 135 O LYS A 17 -12.714 0.868 -10.339 1.00 0.00 O ATOM 136 CB LYS A 17 -13.489 3.416 -9.791 1.00 0.00 C ATOM 137 CG LYS A 17 -13.730 4.850 -9.314 1.00 0.00 C ATOM 138 CD LYS A 17 -15.083 5.345 -9.836 1.00 0.00 C ATOM 139 CE LYS A 17 -16.210 4.466 -9.283 1.00 0.00 C ATOM 140 NZ LYS A 17 -16.311 3.219 -10.092 1.00 0.00 N ATOM 0 H LYS A 17 -10.573 4.546 -9.609 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.802 3.051 -8.505 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -13.743 3.327 -10.847 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -14.138 2.729 -9.248 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -13.713 4.889 -8.225 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -12.931 5.501 -9.669 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -15.240 6.382 -9.539 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -15.093 5.321 -10.926 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -16.015 4.220 -8.239 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -17.155 5.008 -9.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -17.290 3.096 -10.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -15.676 3.286 -10.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -16.037 2.403 -9.508 1.00 0.00 H new ATOM 154 N GLY A 18 -10.502 1.284 -10.275 1.00 0.00 N ATOM 155 CA GLY A 18 -10.132 -0.039 -10.772 1.00 0.00 C ATOM 156 C GLY A 18 -9.993 -1.032 -9.622 1.00 0.00 C ATOM 157 O GLY A 18 -10.985 -1.443 -9.021 1.00 0.00 O ATOM 0 H GLY A 18 -9.712 1.900 -10.081 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -10.887 -0.393 -11.474 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.192 0.024 -11.320 1.00 0.00 H new ATOM 161 N ASP A 19 -8.752 -1.412 -9.323 1.00 0.00 N ATOM 162 CA ASP A 19 -8.478 -2.360 -8.245 1.00 0.00 C ATOM 163 C ASP A 19 -7.148 -2.024 -7.568 1.00 0.00 C ATOM 164 O ASP A 19 -6.193 -2.800 -7.628 1.00 0.00 O ATOM 165 CB ASP A 19 -8.446 -3.788 -8.818 1.00 0.00 C ATOM 166 CG ASP A 19 -8.858 -4.806 -7.755 1.00 0.00 C ATOM 167 OD1 ASP A 19 -10.044 -4.909 -7.491 1.00 0.00 O ATOM 168 OD2 ASP A 19 -7.980 -5.465 -7.222 1.00 0.00 O ATOM 0 H ASP A 19 -7.921 -1.078 -9.812 1.00 0.00 H new ATOM 0 HA ASP A 19 -9.267 -2.293 -7.496 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -9.117 -3.857 -9.674 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -7.444 -4.018 -9.180 1.00 0.00 H new ATOM 173 N HIS A 20 -7.096 -0.862 -6.925 1.00 0.00 N ATOM 174 CA HIS A 20 -5.888 -0.424 -6.241 1.00 0.00 C ATOM 175 C HIS A 20 -6.085 0.980 -5.677 1.00 0.00 C ATOM 176 O HIS A 20 -6.728 1.825 -6.298 1.00 0.00 O ATOM 177 CB HIS A 20 -4.702 -0.433 -7.216 1.00 0.00 C ATOM 178 CG HIS A 20 -5.166 0.035 -8.568 1.00 0.00 C ATOM 179 ND1 HIS A 20 -5.196 -0.804 -9.670 1.00 0.00 N ATOM 180 CD2 HIS A 20 -5.626 1.251 -9.010 1.00 0.00 C ATOM 181 CE1 HIS A 20 -5.658 -0.088 -10.712 1.00 0.00 C ATOM 182 NE2 HIS A 20 -5.936 1.170 -10.364 1.00 0.00 N ATOM 0 H HIS A 20 -7.877 -0.208 -6.864 1.00 0.00 H new ATOM 0 HA HIS A 20 -5.680 -1.109 -5.419 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.908 0.216 -6.847 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -4.285 -1.437 -7.290 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -5.731 2.136 -8.400 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.788 -0.484 -11.709 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -6.298 1.913 -10.962 1.00 0.00 H new ATOM 189 N TRP A 21 -5.529 1.218 -4.498 1.00 0.00 N ATOM 190 CA TRP A 21 -5.648 2.524 -3.859 1.00 0.00 C ATOM 191 C TRP A 21 -5.240 3.628 -4.830 1.00 0.00 C ATOM 192 O TRP A 21 -4.937 3.361 -5.992 1.00 0.00 O ATOM 193 CB TRP A 21 -4.760 2.583 -2.613 1.00 0.00 C ATOM 194 CG TRP A 21 -5.359 1.743 -1.529 1.00 0.00 C ATOM 195 CD1 TRP A 21 -5.432 0.393 -1.542 1.00 0.00 C ATOM 196 CD2 TRP A 21 -5.969 2.174 -0.277 1.00 0.00 C ATOM 197 NE1 TRP A 21 -6.046 -0.034 -0.378 1.00 0.00 N ATOM 198 CE2 TRP A 21 -6.396 1.027 0.434 1.00 0.00 C ATOM 199 CE3 TRP A 21 -6.189 3.436 0.304 1.00 0.00 C ATOM 200 CZ2 TRP A 21 -7.020 1.129 1.678 1.00 0.00 C ATOM 201 CZ3 TRP A 21 -6.818 3.541 1.556 1.00 0.00 C ATOM 202 CH2 TRP A 21 -7.231 2.389 2.241 1.00 0.00 C ATOM 0 H TRP A 21 -4.995 0.531 -3.966 1.00 0.00 H new ATOM 0 HA TRP A 21 -6.688 2.673 -3.567 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -3.758 2.227 -2.851 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -4.659 3.614 -2.274 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -5.070 -0.248 -2.332 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -6.219 -1.012 -0.148 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -5.873 4.329 -0.215 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -7.338 0.239 2.202 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -6.984 4.514 1.993 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -7.712 2.477 3.204 1.00 0.00 H new ATOM 213 N THR A 22 -5.236 4.866 -4.346 1.00 0.00 N ATOM 214 CA THR A 22 -4.867 6.003 -5.184 1.00 0.00 C ATOM 215 C THR A 22 -3.349 6.123 -5.294 1.00 0.00 C ATOM 216 O THR A 22 -2.833 6.756 -6.214 1.00 0.00 O ATOM 217 CB THR A 22 -5.439 7.293 -4.593 1.00 0.00 C ATOM 218 OG1 THR A 22 -4.603 7.739 -3.533 1.00 0.00 O ATOM 219 CG2 THR A 22 -6.849 7.033 -4.059 1.00 0.00 C ATOM 0 H THR A 22 -5.482 5.107 -3.386 1.00 0.00 H new ATOM 0 HA THR A 22 -5.279 5.843 -6.180 1.00 0.00 H new ATOM 0 HB THR A 22 -5.483 8.058 -5.368 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.968 8.566 -3.155 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.254 7.953 -3.639 1.00 0.00 H new ATOM 0 HG22 THR A 22 -7.489 6.693 -4.873 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.809 6.267 -3.285 1.00 0.00 H new ATOM 227 N THR A 23 -2.640 5.515 -4.349 1.00 0.00 N ATOM 228 CA THR A 23 -1.182 5.565 -4.350 1.00 0.00 C ATOM 229 C THR A 23 -0.607 4.577 -5.361 1.00 0.00 C ATOM 230 O THR A 23 0.262 4.927 -6.158 1.00 0.00 O ATOM 231 CB THR A 23 -0.647 5.237 -2.954 1.00 0.00 C ATOM 232 OG1 THR A 23 -1.387 5.964 -1.984 1.00 0.00 O ATOM 233 CG2 THR A 23 0.830 5.623 -2.867 1.00 0.00 C ATOM 0 H THR A 23 -3.047 4.986 -3.578 1.00 0.00 H new ATOM 0 HA THR A 23 -0.875 6.572 -4.631 1.00 0.00 H new ATOM 0 HB THR A 23 -0.751 4.168 -2.766 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.047 5.754 -1.089 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.209 5.389 -1.872 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.397 5.065 -3.612 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.939 6.691 -3.054 1.00 0.00 H new ATOM 241 N ARG A 24 -1.097 3.339 -5.319 1.00 0.00 N ATOM 242 CA ARG A 24 -0.626 2.300 -6.233 1.00 0.00 C ATOM 243 C ARG A 24 -1.461 2.291 -7.513 1.00 0.00 C ATOM 244 O ARG A 24 -1.548 1.273 -8.200 1.00 0.00 O ATOM 245 CB ARG A 24 -0.708 0.929 -5.540 1.00 0.00 C ATOM 246 CG ARG A 24 -1.939 0.892 -4.628 1.00 0.00 C ATOM 247 CD ARG A 24 -2.263 -0.557 -4.261 1.00 0.00 C ATOM 248 NE ARG A 24 -2.515 -1.340 -5.466 1.00 0.00 N ATOM 249 CZ ARG A 24 -2.697 -2.655 -5.406 1.00 0.00 C ATOM 250 NH1 ARG A 24 -2.654 -3.267 -4.254 1.00 0.00 N ATOM 251 NH2 ARG A 24 -2.921 -3.333 -6.497 1.00 0.00 N ATOM 0 H ARG A 24 -1.817 3.032 -4.665 1.00 0.00 H new ATOM 0 HA ARG A 24 0.410 2.509 -6.501 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.770 0.136 -6.285 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.195 0.749 -4.957 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.753 1.473 -3.725 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.791 1.349 -5.131 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.434 -0.992 -3.703 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.136 -0.588 -3.610 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.552 -0.870 -6.370 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.481 -2.736 -3.401 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.794 -4.276 -4.207 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -2.957 -2.854 -7.397 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -3.061 -4.342 -6.451 1.00 0.00 H new ATOM 265 N CYS A 25 -2.073 3.430 -7.830 1.00 0.00 N ATOM 266 CA CYS A 25 -2.897 3.538 -9.033 1.00 0.00 C ATOM 267 C CYS A 25 -2.021 3.870 -10.250 1.00 0.00 C ATOM 268 O CYS A 25 -1.136 4.720 -10.153 1.00 0.00 O ATOM 269 CB CYS A 25 -3.944 4.638 -8.841 1.00 0.00 C ATOM 270 SG CYS A 25 -4.740 5.010 -10.425 1.00 0.00 S ATOM 0 H CYS A 25 -2.015 4.285 -7.276 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.396 2.584 -9.206 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.691 4.319 -8.114 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.473 5.536 -8.441 1.00 0.00 H new ATOM 275 N PRO A 26 -2.234 3.237 -11.386 1.00 0.00 N ATOM 276 CA PRO A 26 -1.423 3.514 -12.611 1.00 0.00 C ATOM 277 C PRO A 26 -1.786 4.857 -13.245 1.00 0.00 C ATOM 278 O PRO A 26 -1.552 5.077 -14.433 1.00 0.00 O ATOM 279 CB PRO A 26 -1.768 2.344 -13.541 1.00 0.00 C ATOM 280 CG PRO A 26 -3.156 1.950 -13.150 1.00 0.00 C ATOM 281 CD PRO A 26 -3.255 2.199 -11.643 1.00 0.00 C ATOM 0 HA PRO A 26 -0.357 3.588 -12.397 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.721 2.642 -14.588 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.070 1.517 -13.413 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -3.896 2.538 -13.692 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -3.346 0.903 -13.386 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.251 2.539 -11.359 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.054 1.291 -11.074 1.00 0.00 H new ATOM 289 N TYR A 27 -2.359 5.751 -12.440 1.00 0.00 N ATOM 290 CA TYR A 27 -2.753 7.073 -12.927 1.00 0.00 C ATOM 291 C TYR A 27 -2.677 8.099 -11.800 1.00 0.00 C ATOM 292 O TYR A 27 -3.528 8.980 -11.692 1.00 0.00 O ATOM 293 CB TYR A 27 -4.181 7.024 -13.476 1.00 0.00 C ATOM 294 CG TYR A 27 -4.253 6.025 -14.608 1.00 0.00 C ATOM 295 CD1 TYR A 27 -3.540 6.259 -15.791 1.00 0.00 C ATOM 296 CD2 TYR A 27 -5.031 4.865 -14.478 1.00 0.00 C ATOM 297 CE1 TYR A 27 -3.605 5.336 -16.842 1.00 0.00 C ATOM 298 CE2 TYR A 27 -5.094 3.943 -15.530 1.00 0.00 C ATOM 299 CZ TYR A 27 -4.381 4.178 -16.712 1.00 0.00 C ATOM 300 OH TYR A 27 -4.444 3.269 -17.747 1.00 0.00 O ATOM 0 H TYR A 27 -2.560 5.586 -11.454 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.068 7.367 -13.722 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.876 6.744 -12.685 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.480 8.011 -13.829 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -2.940 7.151 -15.892 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.581 4.683 -13.567 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.056 5.518 -17.754 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -5.693 3.050 -15.430 1.00 0.00 H new ATOM 0 HH TYR A 27 -5.025 2.522 -17.492 1.00 0.00 H new ATOM 310 N LYS A 28 -1.650 7.976 -10.966 1.00 0.00 N ATOM 311 CA LYS A 28 -1.472 8.900 -9.850 1.00 0.00 C ATOM 312 C LYS A 28 -0.944 10.242 -10.348 1.00 0.00 C ATOM 313 O LYS A 28 -0.410 11.038 -9.576 1.00 0.00 O ATOM 314 CB LYS A 28 -0.508 8.304 -8.807 1.00 0.00 C ATOM 315 CG LYS A 28 0.617 7.524 -9.500 1.00 0.00 C ATOM 316 CD LYS A 28 1.300 8.403 -10.552 1.00 0.00 C ATOM 317 CE LYS A 28 2.623 7.759 -10.975 1.00 0.00 C ATOM 318 NZ LYS A 28 3.236 8.559 -12.072 1.00 0.00 N ATOM 0 H LYS A 28 -0.934 7.253 -11.039 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.441 9.060 -9.378 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.084 9.102 -8.198 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.054 7.644 -8.133 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.348 7.193 -8.762 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.212 6.629 -9.971 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.649 8.524 -11.418 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.481 9.399 -10.147 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.303 7.707 -10.125 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.451 6.736 -11.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.135 8.122 -12.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.588 8.587 -12.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.413 9.528 -11.738 1.00 0.00 H new ATOM 332 N ASP A 29 -1.095 10.479 -11.644 1.00 0.00 N ATOM 333 CA ASP A 29 -0.637 11.710 -12.251 1.00 0.00 C ATOM 334 C ASP A 29 -1.273 12.921 -11.578 1.00 0.00 C ATOM 335 O ASP A 29 -0.953 14.067 -11.895 1.00 0.00 O ATOM 336 CB ASP A 29 -0.978 11.665 -13.742 1.00 0.00 C ATOM 337 CG ASP A 29 -2.433 12.065 -13.987 1.00 0.00 C ATOM 338 OD1 ASP A 29 -3.294 11.212 -13.848 1.00 0.00 O ATOM 339 OD2 ASP A 29 -2.663 13.219 -14.312 1.00 0.00 O ATOM 0 H ASP A 29 -1.534 9.827 -12.294 1.00 0.00 H new ATOM 0 HA ASP A 29 0.441 11.807 -12.123 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -0.316 12.336 -14.290 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -0.804 10.660 -14.128 1.00 0.00 H new ATOM 344 N THR A 30 -2.173 12.648 -10.652 1.00 0.00 N ATOM 345 CA THR A 30 -2.865 13.706 -9.922 1.00 0.00 C ATOM 346 C THR A 30 -1.996 14.226 -8.780 1.00 0.00 C ATOM 347 O THR A 30 -2.247 15.301 -8.237 1.00 0.00 O ATOM 348 CB THR A 30 -4.185 13.175 -9.358 1.00 0.00 C ATOM 349 OG1 THR A 30 -3.913 12.186 -8.376 1.00 0.00 O ATOM 350 CG2 THR A 30 -5.013 12.561 -10.488 1.00 0.00 C ATOM 0 H THR A 30 -2.446 11.702 -10.384 1.00 0.00 H new ATOM 0 HA THR A 30 -3.068 14.525 -10.613 1.00 0.00 H new ATOM 0 HB THR A 30 -4.744 13.994 -8.905 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.757 11.846 -8.012 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.953 12.183 -10.086 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.220 13.321 -11.242 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.457 11.741 -10.943 1.00 0.00 H new ATOM 358 N LEU A 31 -0.974 13.455 -8.423 1.00 0.00 N ATOM 359 CA LEU A 31 -0.071 13.843 -7.345 1.00 0.00 C ATOM 360 C LEU A 31 -0.840 14.017 -6.039 1.00 0.00 C ATOM 361 O LEU A 31 -0.781 13.163 -5.154 1.00 0.00 O ATOM 362 CB LEU A 31 0.642 15.154 -7.704 1.00 0.00 C ATOM 363 CG LEU A 31 1.803 15.416 -6.721 1.00 0.00 C ATOM 364 CD1 LEU A 31 3.063 14.659 -7.165 1.00 0.00 C ATOM 365 CD2 LEU A 31 2.116 16.917 -6.684 1.00 0.00 C ATOM 0 H LEU A 31 -0.751 12.562 -8.862 1.00 0.00 H new ATOM 0 HA LEU A 31 0.669 13.054 -7.214 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.024 15.101 -8.724 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.066 15.982 -7.671 1.00 0.00 H new ATOM 0 HG LEU A 31 1.504 15.069 -5.732 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.872 14.855 -6.461 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.855 13.589 -7.190 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.358 14.995 -8.159 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.936 17.101 -5.990 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.402 17.254 -7.680 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.233 17.465 -6.356 1.00 0.00 H new ATOM 377 N GLY A 32 -1.561 15.128 -5.923 1.00 0.00 N ATOM 378 CA GLY A 32 -2.337 15.401 -4.720 1.00 0.00 C ATOM 379 C GLY A 32 -1.426 15.795 -3.562 1.00 0.00 C ATOM 380 O GLY A 32 -0.571 16.640 -3.769 1.00 0.00 O ATOM 0 H GLY A 32 -1.624 15.849 -6.642 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.050 16.202 -4.916 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.916 14.519 -4.448 1.00 0.00 H new TER 384 GLY A 32 HETATM 385 ZN ZN A 300 -6.637 3.426 -10.308 1.00 0.00 ZN