USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 221 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 14 CYS SG : rot -155:sc= -0.307 USER MOD Set 1.2: A 23 CYS SG : rot -132:sc= -2.01! USER MOD Set 1.3: A 30 CYS SG : rot -161:sc= 0.248 USER MOD Set 1.4: A 34 HIS : no HD1:sc= -7.05! C(o=-9.1!,f=-14!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -2.09! C(o=-2.1!,f=-3!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 162:sc= 0.34 (180deg=0.222) USER MOD Single : A 27 LYS NZ :NH3+ 161:sc= 1.15 (180deg=-0.304) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 113 N TRP A 8 10.515 -2.492 -0.258 1.00 0.00 N ATOM 114 CA TRP A 8 9.897 -3.173 0.876 1.00 0.00 C ATOM 115 C TRP A 8 8.379 -3.014 0.846 1.00 0.00 C ATOM 116 O TRP A 8 7.639 -3.996 0.918 1.00 0.00 O ATOM 117 CB TRP A 8 10.471 -2.649 2.206 1.00 0.00 C ATOM 118 CG TRP A 8 9.770 -1.440 2.762 1.00 0.00 C ATOM 119 CD1 TRP A 8 10.079 -0.126 2.541 1.00 0.00 C ATOM 120 CD2 TRP A 8 8.638 -1.439 3.639 1.00 0.00 C ATOM 121 NE1 TRP A 8 9.207 0.686 3.223 1.00 0.00 N ATOM 122 CE2 TRP A 8 8.314 -0.096 3.905 1.00 0.00 C ATOM 123 CE3 TRP A 8 7.870 -2.444 4.224 1.00 0.00 C ATOM 124 CZ2 TRP A 8 7.252 0.264 4.732 1.00 0.00 C ATOM 125 CZ3 TRP A 8 6.817 -2.089 5.043 1.00 0.00 C ATOM 126 CH2 TRP A 8 6.516 -0.745 5.291 1.00 0.00 C ATOM 0 HA TRP A 8 10.128 -4.235 0.798 1.00 0.00 H new ATOM 0 HB2 TRP A 8 10.427 -3.449 2.945 1.00 0.00 H new ATOM 0 HB3 TRP A 8 11.524 -2.407 2.061 1.00 0.00 H new ATOM 0 HD1 TRP A 8 10.891 0.222 1.920 1.00 0.00 H new ATOM 0 HE1 TRP A 8 9.222 1.706 3.222 1.00 0.00 H new ATOM 0 HE3 TRP A 8 8.095 -3.484 4.040 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.018 1.301 4.925 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.216 -2.861 5.500 1.00 0.00 H new ATOM 0 HH2 TRP A 8 5.686 -0.499 5.937 1.00 0.00 H new ATOM 137 N ALA A 9 7.922 -1.774 0.731 1.00 0.00 N ATOM 138 CA ALA A 9 6.496 -1.493 0.692 1.00 0.00 C ATOM 139 C ALA A 9 5.855 -2.113 -0.543 1.00 0.00 C ATOM 140 O ALA A 9 4.738 -2.628 -0.489 1.00 0.00 O ATOM 141 CB ALA A 9 6.255 0.009 0.725 1.00 0.00 C ATOM 0 H ALA A 9 8.518 -0.949 0.663 1.00 0.00 H new ATOM 0 HA ALA A 9 6.032 -1.940 1.572 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.183 0.206 0.695 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.675 0.425 1.641 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.733 0.473 -0.137 1.00 0.00 H new ATOM 147 N LYS A 10 6.574 -2.066 -1.656 1.00 0.00 N ATOM 148 CA LYS A 10 6.078 -2.625 -2.907 1.00 0.00 C ATOM 149 C LYS A 10 5.985 -4.147 -2.839 1.00 0.00 C ATOM 150 O LYS A 10 5.379 -4.775 -3.708 1.00 0.00 O ATOM 151 CB LYS A 10 6.974 -2.206 -4.073 1.00 0.00 C ATOM 152 CG LYS A 10 6.244 -2.146 -5.408 1.00 0.00 C ATOM 153 CD LYS A 10 6.985 -2.922 -6.486 1.00 0.00 C ATOM 154 CE LYS A 10 8.234 -2.186 -6.947 1.00 0.00 C ATOM 155 NZ LYS A 10 9.438 -3.064 -6.924 1.00 0.00 N ATOM 0 H LYS A 10 7.502 -1.647 -1.719 1.00 0.00 H new ATOM 0 HA LYS A 10 5.075 -2.231 -3.070 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.403 -1.227 -3.858 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.805 -2.907 -4.153 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.239 -2.552 -5.292 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.134 -1.107 -5.717 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.261 -3.904 -6.103 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.324 -3.086 -7.337 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.080 -1.808 -7.958 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.403 -1.321 -6.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.267 -2.525 -7.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.601 -3.405 -5.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.288 -3.876 -7.556 1.00 0.00 H new ATOM 169 N ASP A 11 6.580 -4.740 -1.807 1.00 0.00 N ATOM 170 CA ASP A 11 6.544 -6.188 -1.648 1.00 0.00 C ATOM 171 C ASP A 11 5.533 -6.599 -0.579 1.00 0.00 C ATOM 172 O ASP A 11 5.317 -7.787 -0.343 1.00 0.00 O ATOM 173 CB ASP A 11 7.933 -6.718 -1.288 1.00 0.00 C ATOM 174 CG ASP A 11 8.745 -7.088 -2.514 1.00 0.00 C ATOM 175 OD1 ASP A 11 9.007 -6.193 -3.345 1.00 0.00 O ATOM 176 OD2 ASP A 11 9.120 -8.272 -2.643 1.00 0.00 O ATOM 0 H ASP A 11 7.088 -4.244 -1.075 1.00 0.00 H new ATOM 0 HA ASP A 11 6.232 -6.623 -2.598 1.00 0.00 H new ATOM 0 HB2 ASP A 11 8.470 -5.963 -0.714 1.00 0.00 H new ATOM 0 HB3 ASP A 11 7.830 -7.593 -0.646 1.00 0.00 H new ATOM 181 N ILE A 12 4.919 -5.612 0.070 1.00 0.00 N ATOM 182 CA ILE A 12 3.936 -5.878 1.111 1.00 0.00 C ATOM 183 C ILE A 12 2.604 -5.191 0.801 1.00 0.00 C ATOM 184 O ILE A 12 2.492 -3.970 0.894 1.00 0.00 O ATOM 185 CB ILE A 12 4.457 -5.411 2.487 1.00 0.00 C ATOM 186 CG1 ILE A 12 5.675 -6.240 2.895 1.00 0.00 C ATOM 187 CG2 ILE A 12 3.367 -5.511 3.546 1.00 0.00 C ATOM 188 CD1 ILE A 12 6.735 -5.440 3.618 1.00 0.00 C ATOM 0 H ILE A 12 5.087 -4.622 -0.109 1.00 0.00 H new ATOM 0 HA ILE A 12 3.772 -6.955 1.141 1.00 0.00 H new ATOM 0 HB ILE A 12 4.752 -4.365 2.406 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.349 -7.059 3.536 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.114 -6.688 2.004 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.760 -5.176 4.506 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.523 -4.883 3.260 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.036 -6.546 3.631 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.569 -6.092 3.877 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.089 -4.637 2.971 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.312 -5.013 4.527 1.00 0.00 H new ATOM 200 N PRO A 13 1.572 -5.971 0.427 1.00 0.00 N ATOM 201 CA PRO A 13 0.249 -5.424 0.105 1.00 0.00 C ATOM 202 C PRO A 13 -0.380 -4.694 1.287 1.00 0.00 C ATOM 203 O PRO A 13 -0.437 -5.219 2.399 1.00 0.00 O ATOM 204 CB PRO A 13 -0.582 -6.663 -0.256 1.00 0.00 C ATOM 205 CG PRO A 13 0.418 -7.721 -0.579 1.00 0.00 C ATOM 206 CD PRO A 13 1.610 -7.435 0.286 1.00 0.00 C ATOM 0 HA PRO A 13 0.304 -4.685 -0.695 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.221 -6.965 0.574 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.235 -6.466 -1.106 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.016 -8.714 -0.376 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.686 -7.696 -1.635 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.538 -7.936 1.252 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.536 -7.772 -0.179 1.00 0.00 H new ATOM 214 N CYS A 14 -0.857 -3.483 1.031 1.00 0.00 N ATOM 215 CA CYS A 14 -1.492 -2.671 2.061 1.00 0.00 C ATOM 216 C CYS A 14 -2.799 -3.304 2.520 1.00 0.00 C ATOM 217 O CYS A 14 -3.586 -3.782 1.703 1.00 0.00 O ATOM 218 CB CYS A 14 -1.756 -1.256 1.548 1.00 0.00 C ATOM 219 SG CYS A 14 -2.379 -0.126 2.814 1.00 0.00 S ATOM 0 H CYS A 14 -0.816 -3.039 0.114 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.810 -2.617 2.910 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.832 -0.851 1.135 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.476 -1.304 0.731 1.00 0.00 H new ATOM 0 HG CYS A 14 -3.052 0.832 2.248 1.00 0.00 H new ATOM 224 N ARG A 15 -3.027 -3.310 3.830 1.00 0.00 N ATOM 225 CA ARG A 15 -4.243 -3.893 4.386 1.00 0.00 C ATOM 226 C ARG A 15 -5.480 -3.302 3.712 1.00 0.00 C ATOM 227 O ARG A 15 -6.538 -3.925 3.682 1.00 0.00 O ATOM 228 CB ARG A 15 -4.304 -3.651 5.895 1.00 0.00 C ATOM 229 CG ARG A 15 -3.191 -4.343 6.668 1.00 0.00 C ATOM 230 CD ARG A 15 -3.741 -5.386 7.628 1.00 0.00 C ATOM 231 NE ARG A 15 -3.913 -6.687 6.983 1.00 0.00 N ATOM 232 CZ ARG A 15 -4.199 -7.809 7.641 1.00 0.00 C ATOM 233 NH1 ARG A 15 -4.346 -7.794 8.961 1.00 0.00 N ATOM 234 NH2 ARG A 15 -4.339 -8.948 6.978 1.00 0.00 N ATOM 0 H ARG A 15 -2.389 -2.920 4.523 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.225 -4.967 4.199 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.255 -2.579 6.085 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.266 -3.997 6.272 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.503 -4.818 5.969 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.618 -3.601 7.225 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.066 -5.489 8.477 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.699 -5.047 8.022 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.808 -6.738 5.970 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.240 -6.920 9.476 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.565 -8.656 9.460 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.228 -8.965 5.964 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.558 -9.808 7.482 1.00 0.00 H new ATOM 248 N ASN A 16 -5.332 -2.104 3.155 1.00 0.00 N ATOM 249 CA ASN A 16 -6.426 -1.440 2.460 1.00 0.00 C ATOM 250 C ASN A 16 -6.883 -2.276 1.276 1.00 0.00 C ATOM 251 O ASN A 16 -8.056 -2.600 1.150 1.00 0.00 O ATOM 252 CB ASN A 16 -5.986 -0.057 1.975 1.00 0.00 C ATOM 253 CG ASN A 16 -6.546 1.061 2.827 1.00 0.00 C ATOM 254 OD1 ASN A 16 -7.570 1.659 2.496 1.00 0.00 O ATOM 255 ND2 ASN A 16 -5.874 1.353 3.929 1.00 0.00 N ATOM 0 H ASN A 16 -4.461 -1.573 3.172 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.257 -1.325 3.156 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.897 -0.003 1.980 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.307 0.082 0.943 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.200 2.100 4.543 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.030 0.831 4.165 1.00 0.00 H new ATOM 262 N ILE A 17 -5.938 -2.621 0.414 1.00 0.00 N ATOM 263 CA ILE A 17 -6.231 -3.428 -0.768 1.00 0.00 C ATOM 264 C ILE A 17 -6.551 -4.866 -0.375 1.00 0.00 C ATOM 265 O ILE A 17 -7.293 -5.563 -1.066 1.00 0.00 O ATOM 266 CB ILE A 17 -5.050 -3.452 -1.763 1.00 0.00 C ATOM 267 CG1 ILE A 17 -4.334 -2.099 -1.803 1.00 0.00 C ATOM 268 CG2 ILE A 17 -5.541 -3.831 -3.151 1.00 0.00 C ATOM 269 CD1 ILE A 17 -5.255 -0.938 -2.097 1.00 0.00 C ATOM 0 H ILE A 17 -4.958 -2.355 0.509 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.092 -2.965 -1.250 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.335 -4.201 -1.423 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.842 -1.929 -0.845 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.552 -2.133 -2.561 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.699 -3.845 -3.844 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.999 -4.819 -3.118 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -6.277 -3.101 -3.488 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.680 -0.012 -2.110 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.728 -1.085 -3.068 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.022 -0.878 -1.325 1.00 0.00 H new ATOM 281 N THR A 18 -5.969 -5.307 0.732 1.00 0.00 N ATOM 282 CA THR A 18 -6.168 -6.669 1.218 1.00 0.00 C ATOM 283 C THR A 18 -7.510 -6.829 1.940 1.00 0.00 C ATOM 284 O THR A 18 -8.169 -7.862 1.816 1.00 0.00 O ATOM 285 CB THR A 18 -5.014 -7.057 2.151 1.00 0.00 C ATOM 286 OG1 THR A 18 -3.883 -7.464 1.403 1.00 0.00 O ATOM 287 CG2 THR A 18 -5.350 -8.179 3.112 1.00 0.00 C ATOM 0 H THR A 18 -5.352 -4.740 1.314 1.00 0.00 H new ATOM 0 HA THR A 18 -6.183 -7.335 0.355 1.00 0.00 H new ATOM 0 HB THR A 18 -4.811 -6.158 2.733 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.156 -7.706 2.014 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.483 -8.395 3.737 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.187 -7.879 3.743 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.622 -9.072 2.548 1.00 0.00 H new ATOM 295 N ILE A 19 -7.895 -5.819 2.709 1.00 0.00 N ATOM 296 CA ILE A 19 -9.140 -5.864 3.469 1.00 0.00 C ATOM 297 C ILE A 19 -10.262 -5.097 2.773 1.00 0.00 C ATOM 298 O ILE A 19 -11.345 -5.635 2.540 1.00 0.00 O ATOM 299 CB ILE A 19 -8.923 -5.290 4.891 1.00 0.00 C ATOM 300 CG1 ILE A 19 -8.131 -6.282 5.740 1.00 0.00 C ATOM 301 CG2 ILE A 19 -10.242 -4.952 5.576 1.00 0.00 C ATOM 302 CD1 ILE A 19 -7.091 -5.628 6.624 1.00 0.00 C ATOM 0 H ILE A 19 -7.363 -4.956 2.824 1.00 0.00 H new ATOM 0 HA ILE A 19 -9.439 -6.910 3.537 1.00 0.00 H new ATOM 0 HB ILE A 19 -8.358 -4.363 4.790 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -8.823 -6.847 6.364 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -7.638 -6.998 5.082 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -10.044 -4.553 6.571 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -10.778 -4.208 4.987 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -10.849 -5.853 5.661 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.568 -6.393 7.198 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.376 -5.086 6.005 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.579 -4.933 7.307 1.00 0.00 H new ATOM 314 N TYR A 20 -10.002 -3.836 2.468 1.00 0.00 N ATOM 315 CA TYR A 20 -10.991 -2.979 1.827 1.00 0.00 C ATOM 316 C TYR A 20 -10.979 -3.129 0.307 1.00 0.00 C ATOM 317 O TYR A 20 -11.874 -2.631 -0.374 1.00 0.00 O ATOM 318 CB TYR A 20 -10.722 -1.517 2.196 1.00 0.00 C ATOM 319 CG TYR A 20 -10.417 -1.296 3.665 1.00 0.00 C ATOM 320 CD1 TYR A 20 -11.002 -2.088 4.645 1.00 0.00 C ATOM 321 CD2 TYR A 20 -9.541 -0.294 4.070 1.00 0.00 C ATOM 322 CE1 TYR A 20 -10.726 -1.887 5.984 1.00 0.00 C ATOM 323 CE2 TYR A 20 -9.261 -0.088 5.408 1.00 0.00 C ATOM 324 CZ TYR A 20 -9.856 -0.887 6.361 1.00 0.00 C ATOM 325 OH TYR A 20 -9.579 -0.685 7.693 1.00 0.00 O ATOM 0 H TYR A 20 -9.109 -3.379 2.655 1.00 0.00 H new ATOM 0 HA TYR A 20 -11.974 -3.285 2.185 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -9.884 -1.152 1.603 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.591 -0.918 1.922 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -11.684 -2.874 4.356 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -9.072 0.333 3.327 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -11.191 -2.512 6.733 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.579 0.695 5.705 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.946 0.058 7.787 1.00 0.00 H new ATOM 335 N GLY A 21 -9.956 -3.789 -0.225 1.00 0.00 N ATOM 336 CA GLY A 21 -9.856 -3.946 -1.662 1.00 0.00 C ATOM 337 C GLY A 21 -9.534 -2.631 -2.350 1.00 0.00 C ATOM 338 O GLY A 21 -9.550 -2.543 -3.578 1.00 0.00 O ATOM 0 H GLY A 21 -9.199 -4.215 0.310 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.082 -4.678 -1.895 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.795 -4.340 -2.051 1.00 0.00 H new ATOM 342 N TYR A 22 -9.248 -1.603 -1.549 1.00 0.00 N ATOM 343 CA TYR A 22 -8.927 -0.280 -2.070 1.00 0.00 C ATOM 344 C TYR A 22 -8.189 0.540 -1.018 1.00 0.00 C ATOM 345 O TYR A 22 -8.462 0.417 0.177 1.00 0.00 O ATOM 346 CB TYR A 22 -10.214 0.450 -2.468 1.00 0.00 C ATOM 347 CG TYR A 22 -10.969 1.010 -1.279 1.00 0.00 C ATOM 348 CD1 TYR A 22 -12.027 0.315 -0.709 1.00 0.00 C ATOM 349 CD2 TYR A 22 -10.602 2.227 -0.714 1.00 0.00 C ATOM 350 CE1 TYR A 22 -12.700 0.815 0.390 1.00 0.00 C ATOM 351 CE2 TYR A 22 -11.272 2.735 0.383 1.00 0.00 C ATOM 352 CZ TYR A 22 -12.319 2.025 0.932 1.00 0.00 C ATOM 353 OH TYR A 22 -12.986 2.526 2.025 1.00 0.00 O ATOM 0 H TYR A 22 -9.233 -1.666 -0.531 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.287 -0.399 -2.945 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -9.968 1.263 -3.151 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -10.862 -0.238 -3.012 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -12.329 -0.632 -1.131 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.780 2.784 -1.139 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -13.520 0.261 0.822 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.977 3.683 0.808 1.00 0.00 H new ATOM 0 HH TYR A 22 -12.592 3.386 2.283 1.00 0.00 H new ATOM 363 N CYS A 23 -7.280 1.399 -1.458 1.00 0.00 N ATOM 364 CA CYS A 23 -6.548 2.253 -0.534 1.00 0.00 C ATOM 365 C CYS A 23 -6.777 3.722 -0.863 1.00 0.00 C ATOM 366 O CYS A 23 -5.941 4.362 -1.502 1.00 0.00 O ATOM 367 CB CYS A 23 -5.054 1.947 -0.550 1.00 0.00 C ATOM 368 SG CYS A 23 -4.140 2.788 0.764 1.00 0.00 S ATOM 0 H CYS A 23 -7.033 1.522 -2.440 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.927 2.047 0.467 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.909 0.871 -0.453 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.640 2.239 -1.515 1.00 0.00 H new ATOM 0 HG CYS A 23 -3.084 3.356 0.263 1.00 0.00 H new ATOM 373 N LYS A 24 -7.911 4.256 -0.421 1.00 0.00 N ATOM 374 CA LYS A 24 -8.239 5.654 -0.669 1.00 0.00 C ATOM 375 C LYS A 24 -7.139 6.569 -0.137 1.00 0.00 C ATOM 376 O LYS A 24 -6.998 7.710 -0.578 1.00 0.00 O ATOM 377 CB LYS A 24 -9.577 6.009 -0.018 1.00 0.00 C ATOM 378 CG LYS A 24 -10.101 7.380 -0.412 1.00 0.00 C ATOM 379 CD LYS A 24 -11.130 7.889 0.584 1.00 0.00 C ATOM 380 CE LYS A 24 -11.085 9.404 0.707 1.00 0.00 C ATOM 381 NZ LYS A 24 -12.192 10.055 -0.048 1.00 0.00 N ATOM 0 H LYS A 24 -8.616 3.743 0.109 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.320 5.800 -1.746 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -10.315 5.255 -0.291 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -9.466 5.969 1.066 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.271 8.084 -0.472 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.548 7.329 -1.405 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -12.126 7.578 0.270 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.948 7.438 1.560 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.148 9.685 1.758 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.128 9.770 0.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.126 11.087 0.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -12.118 9.808 -1.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -13.106 9.725 0.323 1.00 0.00 H new ATOM 395 N LYS A 25 -6.358 6.055 0.809 1.00 0.00 N ATOM 396 CA LYS A 25 -5.266 6.819 1.398 1.00 0.00 C ATOM 397 C LYS A 25 -3.988 6.679 0.570 1.00 0.00 C ATOM 398 O LYS A 25 -2.972 7.303 0.877 1.00 0.00 O ATOM 399 CB LYS A 25 -5.003 6.357 2.835 1.00 0.00 C ATOM 400 CG LYS A 25 -6.259 5.924 3.582 1.00 0.00 C ATOM 401 CD LYS A 25 -7.213 7.090 3.796 1.00 0.00 C ATOM 402 CE LYS A 25 -7.314 7.467 5.266 1.00 0.00 C ATOM 403 NZ LYS A 25 -6.076 8.136 5.754 1.00 0.00 N ATOM 0 H LYS A 25 -6.462 5.112 1.183 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.561 7.868 1.407 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.298 5.526 2.816 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.525 7.167 3.386 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.764 5.138 3.021 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.981 5.499 4.546 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.871 7.951 3.221 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.201 6.827 3.418 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.167 8.130 5.413 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.500 6.571 5.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.281 8.642 6.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.340 7.422 5.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.742 8.812 5.038 1.00 0.00 H new ATOM 417 N GLU A 26 -4.042 5.864 -0.485 1.00 0.00 N ATOM 418 CA GLU A 26 -2.884 5.660 -1.350 1.00 0.00 C ATOM 419 C GLU A 26 -2.350 7.002 -1.849 1.00 0.00 C ATOM 420 O GLU A 26 -1.140 7.188 -1.983 1.00 0.00 O ATOM 421 CB GLU A 26 -3.255 4.747 -2.527 1.00 0.00 C ATOM 422 CG GLU A 26 -2.334 4.881 -3.732 1.00 0.00 C ATOM 423 CD GLU A 26 -2.863 5.857 -4.765 1.00 0.00 C ATOM 424 OE1 GLU A 26 -2.045 6.577 -5.376 1.00 0.00 O ATOM 425 OE2 GLU A 26 -4.095 5.901 -4.964 1.00 0.00 O ATOM 0 H GLU A 26 -4.872 5.338 -0.758 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.096 5.174 -0.775 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.243 3.711 -2.187 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.276 4.969 -2.837 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.350 5.210 -3.398 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.203 3.903 -4.195 1.00 0.00 H new ATOM 432 N LYS A 27 -3.259 7.939 -2.102 1.00 0.00 N ATOM 433 CA LYS A 27 -2.878 9.270 -2.565 1.00 0.00 C ATOM 434 C LYS A 27 -2.103 10.011 -1.476 1.00 0.00 C ATOM 435 O LYS A 27 -1.432 11.007 -1.744 1.00 0.00 O ATOM 436 CB LYS A 27 -4.119 10.073 -2.960 1.00 0.00 C ATOM 437 CG LYS A 27 -4.493 9.932 -4.426 1.00 0.00 C ATOM 438 CD LYS A 27 -6.000 9.823 -4.612 1.00 0.00 C ATOM 439 CE LYS A 27 -6.387 8.519 -5.291 1.00 0.00 C ATOM 440 NZ LYS A 27 -6.169 7.344 -4.402 1.00 0.00 N ATOM 0 H LYS A 27 -4.264 7.802 -1.994 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.237 9.159 -3.440 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.960 9.751 -2.346 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.946 11.126 -2.737 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.118 10.792 -4.982 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.010 9.048 -4.842 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.493 9.889 -3.642 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.355 10.664 -5.208 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.435 8.561 -5.587 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.803 8.397 -6.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.724 6.537 -4.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.159 7.094 -4.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.471 7.580 -3.435 1.00 0.00 H new ATOM 454 N GLU A 28 -2.194 9.505 -0.249 1.00 0.00 N ATOM 455 CA GLU A 28 -1.503 10.090 0.886 1.00 0.00 C ATOM 456 C GLU A 28 -0.200 9.346 1.127 1.00 0.00 C ATOM 457 O GLU A 28 0.117 8.397 0.410 1.00 0.00 O ATOM 458 CB GLU A 28 -2.383 10.037 2.137 1.00 0.00 C ATOM 459 CG GLU A 28 -3.548 11.012 2.103 1.00 0.00 C ATOM 460 CD GLU A 28 -4.735 10.533 2.916 1.00 0.00 C ATOM 461 OE1 GLU A 28 -5.842 10.432 2.348 1.00 0.00 O ATOM 462 OE2 GLU A 28 -4.556 10.257 4.121 1.00 0.00 O ATOM 0 H GLU A 28 -2.748 8.680 -0.019 1.00 0.00 H new ATOM 0 HA GLU A 28 -1.285 11.135 0.667 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.770 9.025 2.256 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.769 10.248 3.012 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.219 11.979 2.483 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.859 11.165 1.069 1.00 0.00 H new ATOM 469 N GLY A 29 0.557 9.776 2.125 1.00 0.00 N ATOM 470 CA GLY A 29 1.821 9.129 2.425 1.00 0.00 C ATOM 471 C GLY A 29 1.677 7.680 2.879 1.00 0.00 C ATOM 472 O GLY A 29 2.530 7.178 3.610 1.00 0.00 O ATOM 0 H GLY A 29 0.321 10.560 2.733 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.455 9.161 1.539 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.333 9.695 3.203 1.00 0.00 H new ATOM 476 N CYS A 30 0.612 6.995 2.447 1.00 0.00 N ATOM 477 CA CYS A 30 0.407 5.603 2.827 1.00 0.00 C ATOM 478 C CYS A 30 1.489 4.715 2.218 1.00 0.00 C ATOM 479 O CYS A 30 1.756 4.787 1.018 1.00 0.00 O ATOM 480 CB CYS A 30 -0.967 5.118 2.363 1.00 0.00 C ATOM 481 SG CYS A 30 -1.605 3.713 3.302 1.00 0.00 S ATOM 0 H CYS A 30 -0.111 7.382 1.841 1.00 0.00 H new ATOM 0 HA CYS A 30 0.462 5.540 3.914 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.676 5.943 2.436 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.907 4.841 1.310 1.00 0.00 H new ATOM 0 HG CYS A 30 -2.537 3.120 2.617 1.00 0.00 H new ATOM 486 N PRO A 31 2.132 3.862 3.034 1.00 0.00 N ATOM 487 CA PRO A 31 3.183 2.966 2.558 1.00 0.00 C ATOM 488 C PRO A 31 2.623 1.712 1.899 1.00 0.00 C ATOM 489 O PRO A 31 1.542 1.250 2.258 1.00 0.00 O ATOM 490 CB PRO A 31 3.928 2.606 3.840 1.00 0.00 C ATOM 491 CG PRO A 31 2.885 2.650 4.904 1.00 0.00 C ATOM 492 CD PRO A 31 1.887 3.702 4.481 1.00 0.00 C ATOM 0 HA PRO A 31 3.807 3.430 1.794 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.382 1.618 3.771 1.00 0.00 H new ATOM 0 HB3 PRO A 31 4.732 3.313 4.043 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.402 1.679 5.015 1.00 0.00 H new ATOM 0 HG3 PRO A 31 3.326 2.899 5.869 1.00 0.00 H new ATOM 0 HD2 PRO A 31 0.863 3.385 4.680 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.041 4.638 5.018 1.00 0.00 H new ATOM 500 N PHE A 32 3.382 1.179 0.936 1.00 0.00 N ATOM 501 CA PHE A 32 3.025 -0.034 0.184 1.00 0.00 C ATOM 502 C PHE A 32 2.618 0.307 -1.241 1.00 0.00 C ATOM 503 O PHE A 32 2.195 1.425 -1.529 1.00 0.00 O ATOM 504 CB PHE A 32 1.912 -0.842 0.867 1.00 0.00 C ATOM 505 CG PHE A 32 2.310 -1.363 2.217 1.00 0.00 C ATOM 506 CD1 PHE A 32 3.528 -1.993 2.386 1.00 0.00 C ATOM 507 CD2 PHE A 32 1.477 -1.211 3.315 1.00 0.00 C ATOM 508 CE1 PHE A 32 3.915 -2.465 3.625 1.00 0.00 C ATOM 509 CE2 PHE A 32 1.856 -1.685 4.558 1.00 0.00 C ATOM 510 CZ PHE A 32 3.078 -2.312 4.712 1.00 0.00 C ATOM 0 H PHE A 32 4.275 1.582 0.651 1.00 0.00 H new ATOM 0 HA PHE A 32 3.919 -0.657 0.162 1.00 0.00 H new ATOM 0 HB2 PHE A 32 1.027 -0.214 0.972 1.00 0.00 H new ATOM 0 HB3 PHE A 32 1.634 -1.680 0.228 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.186 -2.118 1.539 1.00 0.00 H new ATOM 0 HD2 PHE A 32 0.523 -0.718 3.199 1.00 0.00 H new ATOM 0 HE1 PHE A 32 4.871 -2.953 3.743 1.00 0.00 H new ATOM 0 HE2 PHE A 32 1.198 -1.565 5.406 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.378 -2.682 5.681 1.00 0.00 H new ATOM 520 N LYS A 33 2.751 -0.668 -2.132 1.00 0.00 N ATOM 521 CA LYS A 33 2.392 -0.471 -3.532 1.00 0.00 C ATOM 522 C LYS A 33 0.915 -0.768 -3.749 1.00 0.00 C ATOM 523 O LYS A 33 0.512 -1.926 -3.857 1.00 0.00 O ATOM 524 CB LYS A 33 3.248 -1.361 -4.438 1.00 0.00 C ATOM 525 CG LYS A 33 2.893 -1.258 -5.913 1.00 0.00 C ATOM 526 CD LYS A 33 3.536 -0.041 -6.557 1.00 0.00 C ATOM 527 CE LYS A 33 4.073 -0.361 -7.944 1.00 0.00 C ATOM 528 NZ LYS A 33 3.038 -0.178 -8.996 1.00 0.00 N ATOM 0 H LYS A 33 3.103 -1.600 -1.912 1.00 0.00 H new ATOM 0 HA LYS A 33 2.581 0.571 -3.790 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.297 -1.095 -4.307 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.140 -2.398 -4.120 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.219 -2.160 -6.431 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.810 -1.201 -6.025 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.805 0.764 -6.626 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.348 0.319 -5.926 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.927 0.281 -8.160 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.434 -1.389 -7.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.444 -0.406 -9.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.234 -0.809 -8.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.711 0.809 -8.994 1.00 0.00 H new ATOM 542 N HIS A 34 0.112 0.286 -3.810 1.00 0.00 N ATOM 543 CA HIS A 34 -1.323 0.139 -4.011 1.00 0.00 C ATOM 544 C HIS A 34 -1.680 0.305 -5.484 1.00 0.00 C ATOM 545 O HIS A 34 -2.147 1.364 -5.904 1.00 0.00 O ATOM 546 CB HIS A 34 -2.089 1.165 -3.170 1.00 0.00 C ATOM 547 CG HIS A 34 -1.502 1.404 -1.810 1.00 0.00 C ATOM 548 ND1 HIS A 34 -0.292 2.030 -1.590 1.00 0.00 N ATOM 549 CD2 HIS A 34 -1.988 1.092 -0.581 1.00 0.00 C ATOM 550 CE1 HIS A 34 -0.083 2.073 -0.266 1.00 0.00 C ATOM 551 NE2 HIS A 34 -1.083 1.520 0.390 1.00 0.00 N ATOM 0 H HIS A 34 0.430 1.251 -3.723 1.00 0.00 H new ATOM 0 HA HIS A 34 -1.609 -0.864 -3.693 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -2.121 2.111 -3.711 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -3.119 0.828 -3.055 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.925 0.592 -0.387 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.790 2.504 0.201 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -1.176 1.424 1.401 1.00 0.00 H new