USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 220 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 7 CYS SG : rot -169:sc= 0.361 USER MOD Set 1.2: A 10 CYS SG : rot 130:sc= 0.268 USER MOD Set 1.3: A 14 ASN : amide:sc= -6.04! C(o=-5.7!,f=-7.1!) USER MOD Set 1.4: A 21 CYS SG : rot 173:sc= -0.581 USER MOD Set 1.5: A 24 CYS SG : rot -150:sc= 0.333 USER MOD Single : A 8 ASN : amide:sc= -0.231 K(o=-0.23,f=-1.7!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 CYS SG : rot 180:sc= -0.0781 USER MOD Single : A 13 ASN : amide:sc= -0.323 X(o=-0.32,f=-0.48) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -168:sc= -0.0387 (180deg=-0.191) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 64 N ASP A 4 -3.022 7.243 0.782 1.00 0.00 N ATOM 65 CA ASP A 4 -2.767 5.838 1.091 1.00 0.00 C ATOM 66 C ASP A 4 -3.401 4.899 0.089 1.00 0.00 C ATOM 67 O ASP A 4 -4.338 5.297 -0.581 1.00 0.00 O ATOM 68 CB ASP A 4 -3.276 5.510 2.522 1.00 0.00 C ATOM 69 CG ASP A 4 -4.659 6.046 2.778 1.00 0.00 C ATOM 70 OD1 ASP A 4 -5.521 5.947 1.867 1.00 -0.50 O ATOM 71 OD2 ASP A 4 -4.889 6.577 3.898 1.00 -0.50 O ATOM 0 HA ASP A 4 -1.689 5.686 1.036 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.276 4.429 2.665 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.586 5.929 3.255 1.00 0.00 H new ATOM 76 N TRP A 5 -2.884 3.651 -0.020 1.00 0.00 N ATOM 77 CA TRP A 5 -3.388 2.704 -1.012 1.00 0.00 C ATOM 78 C TRP A 5 -3.568 1.371 -0.343 1.00 0.00 C ATOM 79 O TRP A 5 -3.089 1.230 0.770 1.00 0.00 O ATOM 80 CB TRP A 5 -2.407 2.613 -2.203 1.00 0.00 C ATOM 81 CG TRP A 5 -1.013 2.267 -1.763 1.00 0.00 C ATOM 82 CD1 TRP A 5 -0.072 3.143 -1.381 1.00 0.00 C ATOM 83 CD2 TRP A 5 -0.393 0.896 -1.680 1.00 0.00 C ATOM 84 NE1 TRP A 5 1.027 2.504 -1.078 1.00 0.00 N ATOM 85 CE2 TRP A 5 0.891 1.176 -1.255 1.00 0.00 C ATOM 86 CE3 TRP A 5 -0.825 -0.405 -1.930 1.00 0.00 C ATOM 87 CZ2 TRP A 5 1.842 0.172 -1.073 1.00 0.00 C ATOM 88 CZ3 TRP A 5 0.133 -1.415 -1.796 1.00 0.00 C ATOM 89 CH2 TRP A 5 1.445 -1.128 -1.402 1.00 0.00 C ATOM 0 H TRP A 5 -2.129 3.292 0.564 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.348 3.037 -1.407 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -2.762 1.860 -2.907 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.393 3.565 -2.734 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.203 4.214 -1.331 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.881 2.955 -0.749 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -1.845 -0.622 -2.212 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.832 0.387 -0.698 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -0.145 -2.438 -2.001 1.00 0.00 H new ATOM 0 HH2 TRP A 5 2.168 -1.929 -1.351 1.00 0.00 H new ATOM 100 N LEU A 6 -4.257 0.406 -0.999 1.00 0.00 N ATOM 101 CA LEU A 6 -4.574 -0.860 -0.347 1.00 0.00 C ATOM 102 C LEU A 6 -4.035 -1.993 -1.184 1.00 0.00 C ATOM 103 O LEU A 6 -4.199 -1.956 -2.394 1.00 0.00 O ATOM 104 CB LEU A 6 -6.105 -0.880 -0.107 1.00 0.00 C ATOM 105 CG LEU A 6 -6.605 -2.113 0.700 1.00 0.00 C ATOM 106 CD1 LEU A 6 -7.804 -1.719 1.602 1.00 0.00 C ATOM 107 CD2 LEU A 6 -7.023 -3.272 -0.240 1.00 0.00 C ATOM 0 H LEU A 6 -4.592 0.489 -1.959 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.099 -0.979 0.627 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.391 0.028 0.424 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.613 -0.859 -1.071 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.779 -2.455 1.323 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.142 -2.592 2.160 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.494 -0.941 2.299 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.619 -1.347 0.982 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.367 -4.117 0.356 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.828 -2.937 -0.894 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.168 -3.577 -0.843 1.00 0.00 H new ATOM 119 N CYS A 7 -3.370 -2.989 -0.550 1.00 0.00 N ATOM 120 CA CYS A 7 -2.660 -4.003 -1.319 1.00 0.00 C ATOM 121 C CYS A 7 -3.645 -5.029 -1.808 1.00 0.00 C ATOM 122 O CYS A 7 -4.313 -5.625 -0.982 1.00 0.00 O ATOM 123 CB CYS A 7 -1.567 -4.631 -0.417 1.00 0.00 C ATOM 124 SG CYS A 7 -0.549 -5.860 -1.276 1.00 -1.00 S ATOM 0 H CYS A 7 -3.318 -3.099 0.463 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.174 -3.567 -2.192 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.923 -3.840 -0.034 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.042 -5.101 0.444 1.00 0.00 H new ATOM 0 HG CYS A 7 0.179 -6.502 -0.411 1.00 -1.00 H new ATOM 129 N ASN A 8 -3.755 -5.253 -3.138 1.00 0.00 N ATOM 130 CA ASN A 8 -4.697 -6.259 -3.626 1.00 0.00 C ATOM 131 C ASN A 8 -4.207 -7.650 -3.291 1.00 0.00 C ATOM 132 O ASN A 8 -5.021 -8.560 -3.282 1.00 0.00 O ATOM 133 CB ASN A 8 -4.950 -6.155 -5.161 1.00 0.00 C ATOM 134 CG ASN A 8 -6.387 -5.899 -5.556 1.00 0.00 C ATOM 135 OD1 ASN A 8 -7.177 -5.419 -4.758 1.00 0.00 O ATOM 136 ND2 ASN A 8 -6.761 -6.197 -6.818 1.00 0.00 N ATOM 0 H ASN A 8 -3.222 -4.767 -3.859 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.644 -6.065 -3.122 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.330 -5.353 -5.563 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -4.619 -7.080 -5.632 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.719 -6.022 -7.121 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.086 -6.597 -7.469 1.00 0.00 H new ATOM 143 N LYS A 9 -2.895 -7.845 -3.025 1.00 0.00 N ATOM 144 CA LYS A 9 -2.386 -9.190 -2.790 1.00 0.00 C ATOM 145 C LYS A 9 -2.832 -9.700 -1.440 1.00 0.00 C ATOM 146 O LYS A 9 -3.446 -10.754 -1.395 1.00 0.00 O ATOM 147 CB LYS A 9 -0.835 -9.212 -2.929 1.00 0.00 C ATOM 148 CG LYS A 9 -0.266 -10.598 -3.330 1.00 0.00 C ATOM 149 CD LYS A 9 -0.493 -10.907 -4.837 1.00 0.00 C ATOM 150 CE LYS A 9 0.137 -12.262 -5.241 1.00 0.00 C ATOM 151 NZ LYS A 9 -0.274 -12.632 -6.614 1.00 1.00 N ATOM 0 H LYS A 9 -2.197 -7.103 -2.971 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.798 -9.860 -3.545 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.535 -8.476 -3.675 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.390 -8.906 -1.982 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.801 -10.629 -3.110 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.739 -11.372 -2.726 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.562 -10.924 -5.049 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.061 -10.109 -5.442 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.224 -12.196 -5.185 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.172 -13.038 -4.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.156 -13.543 -6.871 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 -1.310 -12.714 -6.656 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 0.043 -11.899 -7.281 1.00 1.00 H new ATOM 165 N CYS A 10 -2.543 -8.959 -0.345 1.00 0.00 N ATOM 166 CA CYS A 10 -2.952 -9.387 0.991 1.00 0.00 C ATOM 167 C CYS A 10 -4.121 -8.592 1.531 1.00 0.00 C ATOM 168 O CYS A 10 -4.468 -8.789 2.684 1.00 0.00 O ATOM 169 CB CYS A 10 -1.745 -9.255 1.947 1.00 0.00 C ATOM 170 SG CYS A 10 -1.439 -7.502 2.290 1.00 -1.00 S ATOM 0 H CYS A 10 -2.035 -8.075 -0.370 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.283 -10.423 0.921 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.943 -9.790 2.876 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.861 -9.709 1.499 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.342 -7.322 3.574 1.00 -1.00 H new ATOM 175 N CYS A 11 -4.745 -7.698 0.731 1.00 0.00 N ATOM 176 CA CYS A 11 -5.936 -6.998 1.194 1.00 0.00 C ATOM 177 C CYS A 11 -5.720 -6.207 2.467 1.00 0.00 C ATOM 178 O CYS A 11 -6.604 -6.232 3.310 1.00 0.00 O ATOM 179 CB CYS A 11 -7.094 -8.020 1.304 1.00 0.00 C ATOM 180 SG CYS A 11 -8.704 -7.169 1.228 1.00 0.00 S ATOM 0 H CYS A 11 -4.443 -7.457 -0.213 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.198 -6.235 0.461 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.022 -8.748 0.496 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.012 -8.573 2.240 1.00 0.00 H new ATOM 0 HG CYS A 11 -9.662 -8.043 1.320 1.00 0.00 H new ATOM 186 N LEU A 12 -4.572 -5.502 2.613 1.00 0.00 N ATOM 187 CA LEU A 12 -4.319 -4.686 3.804 1.00 0.00 C ATOM 188 C LEU A 12 -4.089 -3.250 3.388 1.00 0.00 C ATOM 189 O LEU A 12 -3.466 -3.037 2.359 1.00 0.00 O ATOM 190 CB LEU A 12 -3.039 -5.166 4.545 1.00 0.00 C ATOM 191 CG LEU A 12 -2.880 -4.555 5.969 1.00 0.00 C ATOM 192 CD1 LEU A 12 -3.756 -5.286 7.026 1.00 0.00 C ATOM 193 CD2 LEU A 12 -1.407 -4.571 6.452 1.00 0.00 C ATOM 0 H LEU A 12 -3.820 -5.488 1.924 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.183 -4.776 4.462 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.061 -6.253 4.625 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.165 -4.908 3.948 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.217 -3.522 5.878 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.610 -4.823 8.002 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.806 -5.212 6.742 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.467 -6.336 7.075 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.346 -4.135 7.449 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.045 -5.599 6.483 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.792 -3.990 5.764 1.00 0.00 H new ATOM 205 N ASN A 13 -4.557 -2.254 4.178 1.00 0.00 N ATOM 206 CA ASN A 13 -4.265 -0.862 3.851 1.00 0.00 C ATOM 207 C ASN A 13 -2.767 -0.648 3.823 1.00 0.00 C ATOM 208 O ASN A 13 -2.053 -1.449 4.408 1.00 0.00 O ATOM 209 CB ASN A 13 -4.874 0.095 4.904 1.00 0.00 C ATOM 210 CG ASN A 13 -4.777 1.524 4.433 1.00 0.00 C ATOM 211 OD1 ASN A 13 -3.878 2.230 4.864 1.00 0.00 O ATOM 212 ND2 ASN A 13 -5.686 1.966 3.538 1.00 0.00 N ATOM 0 H ASN A 13 -5.119 -2.393 5.017 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.701 -0.648 2.875 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -5.917 -0.166 5.082 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.351 -0.018 5.853 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.639 2.925 3.194 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.420 1.341 3.205 1.00 0.00 H new ATOM 219 N ASN A 14 -2.269 0.423 3.163 1.00 0.00 N ATOM 220 CA ASN A 14 -0.828 0.679 3.137 1.00 0.00 C ATOM 221 C ASN A 14 -0.610 2.168 3.051 1.00 0.00 C ATOM 222 O ASN A 14 -1.540 2.835 2.634 1.00 0.00 O ATOM 223 CB ASN A 14 -0.211 0.023 1.879 1.00 0.00 C ATOM 224 CG ASN A 14 -0.862 -1.297 1.594 1.00 0.00 C ATOM 225 OD1 ASN A 14 -1.519 -1.395 0.570 1.00 0.00 O ATOM 226 ND2 ASN A 14 -0.712 -2.314 2.463 1.00 0.00 N ATOM 0 H ASN A 14 -2.835 1.103 2.656 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.364 0.270 4.034 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.331 0.685 1.022 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.860 -0.118 2.025 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.157 -3.213 2.278 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.153 -2.186 3.307 1.00 0.00 H new ATOM 233 N PHE A 15 0.573 2.710 3.416 1.00 0.00 N ATOM 234 CA PHE A 15 0.737 4.166 3.408 1.00 0.00 C ATOM 235 C PHE A 15 1.135 4.653 2.036 1.00 0.00 C ATOM 236 O PHE A 15 1.596 3.859 1.233 1.00 0.00 O ATOM 237 CB PHE A 15 1.813 4.639 4.420 1.00 0.00 C ATOM 238 CG PHE A 15 1.305 4.751 5.869 1.00 0.00 C ATOM 239 CD1 PHE A 15 0.407 3.828 6.417 1.00 0.00 C ATOM 240 CD2 PHE A 15 1.753 5.811 6.664 1.00 0.00 C ATOM 241 CE1 PHE A 15 -0.068 3.989 7.721 1.00 0.00 C ATOM 242 CE2 PHE A 15 1.290 5.965 7.972 1.00 0.00 C ATOM 243 CZ PHE A 15 0.374 5.060 8.500 1.00 0.00 C ATOM 0 H PHE A 15 1.394 2.180 3.708 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.228 4.584 3.695 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.652 3.944 4.393 1.00 0.00 H new ATOM 0 HB3 PHE A 15 2.193 5.610 4.103 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.079 2.985 5.827 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.464 6.517 6.262 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.778 3.284 8.127 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.643 6.788 8.575 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.007 5.186 9.508 1.00 0.00 H new ATOM 253 N ARG A 16 0.967 5.970 1.763 1.00 0.00 N ATOM 254 CA ARG A 16 1.387 6.519 0.476 1.00 0.00 C ATOM 255 C ARG A 16 2.877 6.408 0.323 1.00 0.00 C ATOM 256 O ARG A 16 3.340 5.805 -0.632 1.00 0.00 O ATOM 257 CB ARG A 16 0.949 7.998 0.293 1.00 0.00 C ATOM 258 CG ARG A 16 1.718 8.777 -0.814 1.00 0.00 C ATOM 259 CD ARG A 16 1.712 8.126 -2.227 1.00 0.00 C ATOM 260 NE ARG A 16 3.057 7.754 -2.658 1.00 0.00 N ATOM 261 CZ ARG A 16 3.955 8.619 -3.075 1.00 1.00 C ATOM 262 NH1 ARG A 16 3.763 9.917 -3.089 1.00 0.00 N ATOM 263 NH2 ARG A 16 5.109 8.165 -3.501 1.00 0.00 N ATOM 0 H ARG A 16 0.554 6.646 2.405 1.00 0.00 H new ATOM 0 HA ARG A 16 0.893 5.931 -0.298 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.116 8.020 0.060 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.079 8.520 1.241 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.290 9.776 -0.893 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.753 8.898 -0.495 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.076 7.241 -2.217 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.279 8.822 -2.946 1.00 0.00 H new ATOM 0 HE ARG A 16 3.314 6.767 -2.634 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.877 10.305 -2.764 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.499 10.538 -3.425 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.293 7.162 -3.504 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.823 8.815 -3.830 1.00 0.00 H new ATOM 277 N LYS A 17 3.635 7.000 1.266 1.00 0.00 N ATOM 278 CA LYS A 17 5.085 6.994 1.132 1.00 0.00 C ATOM 279 C LYS A 17 5.618 5.597 0.966 1.00 0.00 C ATOM 280 O LYS A 17 6.666 5.447 0.360 1.00 0.00 O ATOM 281 CB LYS A 17 5.746 7.703 2.341 1.00 0.00 C ATOM 282 CG LYS A 17 5.596 6.906 3.666 1.00 0.00 C ATOM 283 CD LYS A 17 5.342 7.862 4.860 1.00 0.00 C ATOM 284 CE LYS A 17 5.450 7.139 6.228 1.00 0.00 C ATOM 285 NZ LYS A 17 6.840 7.081 6.721 1.00 1.00 N ATOM 0 H LYS A 17 3.275 7.470 2.097 1.00 0.00 H new ATOM 0 HA LYS A 17 5.340 7.548 0.228 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.805 7.855 2.132 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.301 8.690 2.464 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.771 6.199 3.579 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.498 6.322 3.848 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.061 8.680 4.827 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.351 8.305 4.763 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.828 7.655 6.960 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.057 6.127 6.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.863 6.589 7.637 1.00 1.00 H new ATOM 0 HZ2 LYS A 17 7.430 6.566 6.037 1.00 1.00 H new ATOM 0 HZ3 LYS A 17 7.208 8.047 6.837 1.00 1.00 H new ATOM 299 N ARG A 18 4.921 4.559 1.481 1.00 0.00 N ATOM 300 CA ARG A 18 5.428 3.211 1.306 1.00 0.00 C ATOM 301 C ARG A 18 5.195 2.802 -0.125 1.00 0.00 C ATOM 302 O ARG A 18 4.048 2.725 -0.534 1.00 0.00 O ATOM 303 CB ARG A 18 4.740 2.209 2.263 1.00 0.00 C ATOM 304 CG ARG A 18 5.118 2.450 3.750 1.00 0.00 C ATOM 305 CD ARG A 18 6.544 1.965 4.126 1.00 0.00 C ATOM 306 NE ARG A 18 6.677 0.511 4.035 1.00 0.00 N ATOM 307 CZ ARG A 18 7.808 -0.124 4.238 1.00 1.00 C ATOM 308 NH1 ARG A 18 8.913 0.482 4.603 1.00 0.00 N ATOM 309 NH2 ARG A 18 7.838 -1.424 4.066 1.00 0.00 N ATOM 0 H ARG A 18 4.045 4.637 1.997 1.00 0.00 H new ATOM 0 HA ARG A 18 6.492 3.200 1.542 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.659 2.287 2.149 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.018 1.193 1.981 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.039 3.515 3.966 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.393 1.941 4.385 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.272 2.436 3.466 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.779 2.287 5.141 1.00 0.00 H new ATOM 0 HE ARG A 18 5.849 -0.037 3.802 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.919 1.493 4.742 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.766 -0.057 4.748 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.994 -1.920 3.780 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.705 -1.939 4.218 1.00 0.00 H new ATOM 323 N LEU A 19 6.278 2.542 -0.894 1.00 0.00 N ATOM 324 CA LEU A 19 6.104 2.121 -2.278 1.00 0.00 C ATOM 325 C LEU A 19 5.687 0.663 -2.289 1.00 0.00 C ATOM 326 O LEU A 19 4.925 0.310 -3.176 1.00 0.00 O ATOM 327 CB LEU A 19 7.421 2.396 -3.062 1.00 0.00 C ATOM 328 CG LEU A 19 7.221 2.625 -4.590 1.00 0.00 C ATOM 329 CD1 LEU A 19 6.670 4.050 -4.893 1.00 0.00 C ATOM 330 CD2 LEU A 19 8.579 2.458 -5.324 1.00 0.00 C ATOM 0 H LEU A 19 7.246 2.617 -0.581 1.00 0.00 H new ATOM 0 HA LEU A 19 5.318 2.686 -2.778 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.908 3.273 -2.636 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.098 1.554 -2.918 1.00 0.00 H new ATOM 0 HG LEU A 19 6.497 1.889 -4.940 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.544 4.170 -5.969 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.708 4.181 -4.398 1.00 0.00 H new ATOM 0 HD13 LEU A 19 7.372 4.798 -4.524 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.437 2.619 -6.393 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.293 3.187 -4.939 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.962 1.451 -5.156 1.00 0.00 H new ATOM 342 N LYS A 20 6.151 -0.175 -1.323 1.00 0.00 N ATOM 343 CA LYS A 20 5.685 -1.562 -1.232 1.00 0.00 C ATOM 344 C LYS A 20 4.759 -1.756 -0.055 1.00 0.00 C ATOM 345 O LYS A 20 4.713 -0.909 0.823 1.00 0.00 O ATOM 346 CB LYS A 20 6.834 -2.595 -1.081 1.00 0.00 C ATOM 347 CG LYS A 20 7.682 -2.826 -2.360 1.00 0.00 C ATOM 348 CD LYS A 20 8.845 -1.813 -2.502 1.00 0.00 C ATOM 349 CE LYS A 20 9.789 -2.166 -3.683 1.00 0.00 C ATOM 350 NZ LYS A 20 10.415 -3.501 -3.557 1.00 1.00 N ATOM 0 H LYS A 20 6.835 0.091 -0.614 1.00 0.00 H new ATOM 0 HA LYS A 20 5.170 -1.738 -2.176 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.495 -2.265 -0.280 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.407 -3.548 -0.770 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.088 -3.838 -2.343 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.037 -2.756 -3.236 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.437 -0.813 -2.651 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.419 -1.789 -1.575 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.224 -2.124 -4.614 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.572 -1.411 -3.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.178 -3.594 -4.257 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 10.807 -3.611 -2.600 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 9.700 -4.237 -3.725 1.00 1.00 H new ATOM 364 N CYS A 21 4.007 -2.880 -0.025 1.00 0.00 N ATOM 365 CA CYS A 21 3.065 -3.117 1.065 1.00 0.00 C ATOM 366 C CYS A 21 3.797 -3.274 2.373 1.00 0.00 C ATOM 367 O CYS A 21 4.958 -3.653 2.355 1.00 0.00 O ATOM 368 CB CYS A 21 2.291 -4.425 0.765 1.00 0.00 C ATOM 369 SG CYS A 21 1.114 -4.867 2.071 1.00 -1.00 S ATOM 0 H CYS A 21 4.040 -3.615 -0.731 1.00 0.00 H new ATOM 0 HA CYS A 21 2.384 -2.269 1.143 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.755 -4.315 -0.178 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.003 -5.240 0.634 1.00 0.00 H new ATOM 0 HG CYS A 21 0.402 -5.884 1.687 1.00 -1.00 H new ATOM 374 N PHE A 22 3.109 -3.000 3.504 1.00 0.00 N ATOM 375 CA PHE A 22 3.691 -3.222 4.824 1.00 0.00 C ATOM 376 C PHE A 22 3.110 -4.491 5.407 1.00 0.00 C ATOM 377 O PHE A 22 2.651 -4.492 6.539 1.00 0.00 O ATOM 378 CB PHE A 22 3.424 -1.941 5.657 1.00 0.00 C ATOM 379 CG PHE A 22 4.164 -1.891 6.999 1.00 0.00 C ATOM 380 CD1 PHE A 22 5.563 -1.908 7.034 1.00 0.00 C ATOM 381 CD2 PHE A 22 3.455 -1.803 8.204 1.00 0.00 C ATOM 382 CE1 PHE A 22 6.243 -1.852 8.251 1.00 0.00 C ATOM 383 CE2 PHE A 22 4.134 -1.708 9.419 1.00 0.00 C ATOM 384 CZ PHE A 22 5.530 -1.742 9.443 1.00 0.00 C ATOM 0 H PHE A 22 2.159 -2.628 3.518 1.00 0.00 H new ATOM 0 HA PHE A 22 4.769 -3.379 4.804 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.711 -1.072 5.065 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.353 -1.860 5.843 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.121 -1.965 6.111 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.375 -1.809 8.192 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.322 -1.894 8.269 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.580 -1.608 10.341 1.00 0.00 H new ATOM 0 HZ PHE A 22 6.056 -1.683 10.384 1.00 0.00 H new ATOM 394 N ARG A 23 3.159 -5.588 4.617 1.00 0.00 N ATOM 395 CA ARG A 23 2.775 -6.915 5.102 1.00 0.00 C ATOM 396 C ARG A 23 3.480 -7.953 4.248 1.00 0.00 C ATOM 397 O ARG A 23 4.260 -8.725 4.786 1.00 0.00 O ATOM 398 CB ARG A 23 1.247 -7.221 5.097 1.00 0.00 C ATOM 399 CG ARG A 23 0.924 -8.387 6.076 1.00 0.00 C ATOM 400 CD ARG A 23 -0.193 -9.373 5.631 1.00 0.00 C ATOM 401 NE ARG A 23 -1.561 -8.860 5.665 1.00 0.00 N ATOM 402 CZ ARG A 23 -2.618 -9.621 5.462 1.00 1.00 C ATOM 403 NH1 ARG A 23 -2.535 -10.901 5.179 1.00 0.00 N ATOM 404 NH2 ARG A 23 -3.820 -9.101 5.542 1.00 0.00 N ATOM 0 H ARG A 23 3.462 -5.571 3.643 1.00 0.00 H new ATOM 0 HA ARG A 23 3.072 -6.946 6.150 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.690 -6.330 5.387 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.926 -7.484 4.089 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.838 -8.958 6.241 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.638 -7.958 7.036 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.025 -9.700 4.614 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.143 -10.256 6.268 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.704 -7.868 5.854 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.622 -11.349 5.108 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.384 -11.447 5.031 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.934 -8.111 5.761 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.640 -9.687 5.386 1.00 0.00 H new ATOM 418 N CYS A 24 3.216 -7.971 2.921 1.00 0.00 N ATOM 419 CA CYS A 24 3.849 -8.929 2.017 1.00 0.00 C ATOM 420 C CYS A 24 4.961 -8.316 1.192 1.00 0.00 C ATOM 421 O CYS A 24 5.503 -9.018 0.354 1.00 0.00 O ATOM 422 CB CYS A 24 2.756 -9.540 1.100 1.00 0.00 C ATOM 423 SG CYS A 24 1.897 -8.266 0.115 1.00 -1.00 S ATOM 0 H CYS A 24 2.568 -7.329 2.464 1.00 0.00 H new ATOM 0 HA CYS A 24 4.319 -9.706 2.620 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.211 -10.270 0.430 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.030 -10.077 1.710 1.00 0.00 H new ATOM 0 HG CYS A 24 0.676 -8.647 -0.118 1.00 -1.00 H new ATOM 428 N GLY A 25 5.335 -7.031 1.391 1.00 0.00 N ATOM 429 CA GLY A 25 6.422 -6.454 0.608 1.00 0.00 C ATOM 430 C GLY A 25 6.181 -6.469 -0.879 1.00 0.00 C ATOM 431 O GLY A 25 7.148 -6.311 -1.609 1.00 0.00 O ATOM 0 H GLY A 25 4.907 -6.400 2.069 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.581 -5.425 0.930 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.340 -7.001 0.822 1.00 0.00 H new ATOM 435 N ALA A 26 4.925 -6.649 -1.349 1.00 0.00 N ATOM 436 CA ALA A 26 4.676 -6.673 -2.783 1.00 0.00 C ATOM 437 C ALA A 26 4.337 -5.276 -3.232 1.00 0.00 C ATOM 438 O ALA A 26 3.703 -4.563 -2.468 1.00 0.00 O ATOM 439 CB ALA A 26 3.502 -7.627 -3.101 1.00 0.00 C ATOM 0 H ALA A 26 4.099 -6.775 -0.764 1.00 0.00 H new ATOM 0 HA ALA A 26 5.563 -7.029 -3.308 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.323 -7.638 -4.176 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.750 -8.634 -2.764 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.604 -7.283 -2.588 1.00 0.00 H new ATOM 445 N ASP A 27 4.754 -4.867 -4.450 1.00 0.00 N ATOM 446 CA ASP A 27 4.456 -3.511 -4.898 1.00 0.00 C ATOM 447 C ASP A 27 3.007 -3.416 -5.295 1.00 0.00 C ATOM 448 O ASP A 27 2.374 -4.440 -5.485 1.00 0.00 O ATOM 449 CB ASP A 27 5.396 -3.070 -6.049 1.00 0.00 C ATOM 450 CG ASP A 27 5.389 -1.573 -6.213 1.00 0.00 C ATOM 451 OD1 ASP A 27 4.498 -1.054 -6.940 1.00 -0.50 O ATOM 452 OD2 ASP A 27 6.272 -0.903 -5.613 1.00 -0.50 O ATOM 0 H ASP A 27 5.278 -5.440 -5.111 1.00 0.00 H new ATOM 0 HA ASP A 27 4.635 -2.823 -4.072 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.411 -3.412 -5.845 1.00 0.00 H new ATOM 0 HB3 ASP A 27 5.082 -3.542 -6.980 1.00 0.00 H new ATOM 457 N LYS A 28 2.478 -2.182 -5.429 1.00 0.00 N ATOM 458 CA LYS A 28 1.108 -2.025 -5.901 1.00 0.00 C ATOM 459 C LYS A 28 0.942 -2.723 -7.226 1.00 0.00 C ATOM 460 O LYS A 28 -0.143 -3.229 -7.472 1.00 0.00 O ATOM 461 CB LYS A 28 0.749 -0.522 -6.067 1.00 0.00 C ATOM 462 CG LYS A 28 0.841 0.230 -4.706 1.00 0.00 C ATOM 463 CD LYS A 28 1.865 1.397 -4.653 1.00 0.00 C ATOM 464 CE LYS A 28 1.231 2.774 -4.970 1.00 0.00 C ATOM 465 NZ LYS A 28 0.673 2.854 -6.334 1.00 1.00 N ATOM 0 H LYS A 28 2.969 -1.312 -5.222 1.00 0.00 H new ATOM 0 HA LYS A 28 0.440 -2.467 -5.162 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.425 -0.061 -6.787 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.259 -0.428 -6.471 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.145 0.624 -4.462 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.098 -0.491 -3.930 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.317 1.431 -3.662 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.668 1.201 -5.363 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.440 2.978 -4.248 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.985 3.552 -4.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.263 3.798 -6.487 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 1.429 2.688 -7.029 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -0.067 2.133 -6.449 1.00 1.00 H new ATOM 479 N PHE A 29 1.995 -2.759 -8.078 1.00 0.00 N ATOM 480 CA PHE A 29 1.877 -3.380 -9.393 1.00 0.00 C ATOM 481 C PHE A 29 2.603 -4.707 -9.456 1.00 0.00 C ATOM 482 O PHE A 29 3.064 -5.077 -10.524 1.00 0.00 O ATOM 483 CB PHE A 29 2.412 -2.366 -10.442 1.00 0.00 C ATOM 484 CG PHE A 29 1.446 -2.247 -11.625 1.00 0.00 C ATOM 485 CD1 PHE A 29 1.514 -3.143 -12.696 1.00 0.00 C ATOM 486 CD2 PHE A 29 0.489 -1.227 -11.640 1.00 0.00 C ATOM 487 CE1 PHE A 29 0.639 -3.013 -13.777 1.00 0.00 C ATOM 488 CE2 PHE A 29 -0.371 -1.085 -12.729 1.00 0.00 C ATOM 489 CZ PHE A 29 -0.298 -1.978 -13.798 1.00 0.00 C ATOM 0 H PHE A 29 2.915 -2.369 -7.871 1.00 0.00 H new ATOM 0 HA PHE A 29 0.834 -3.613 -9.606 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.545 -1.390 -9.976 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.392 -2.686 -10.797 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.245 -3.938 -12.688 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.416 -0.546 -10.805 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.687 -3.714 -14.597 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.094 -0.283 -12.744 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.965 -1.869 -14.640 1.00 0.00 H new ATOM 499 N ASP A 30 2.723 -5.454 -8.334 1.00 0.00 N ATOM 500 CA ASP A 30 3.447 -6.723 -8.377 1.00 0.00 C ATOM 501 C ASP A 30 3.018 -7.569 -7.177 1.00 0.00 C ATOM 502 O ASP A 30 2.292 -7.092 -6.306 1.00 0.00 O ATOM 503 CB ASP A 30 4.968 -6.425 -8.358 1.00 0.00 C ATOM 504 CG ASP A 30 5.794 -7.637 -8.693 1.00 0.00 C ATOM 505 OD1 ASP A 30 5.859 -7.994 -9.901 1.00 -0.50 O ATOM 506 OD2 ASP A 30 6.382 -8.239 -7.756 1.00 -0.50 O ATOM 0 H ASP A 30 2.339 -5.203 -7.423 1.00 0.00 H new ATOM 0 HA ASP A 30 3.221 -7.281 -9.286 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.189 -5.630 -9.070 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.251 -6.057 -7.372 1.00 0.00 H new