USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 240 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 32 CYS SG : rot 180:sc= 0.454 USER MOD Set 1.2: A 34 CYS SG : rot -84:sc= 0.425 USER MOD Set 1.3: A 36 SER OG : rot 88:sc= 1.34 USER MOD Set 2.1: A 18 CYS SG : rot 142:sc= 0.101 USER MOD Set 2.2: A 21 CYS SG : rot -35:sc= -2.1 USER MOD Set 2.3: A 39 CYS SG : rot -124:sc= -0.524 USER MOD Set 2.4: A 42 HIS : no HE2:sc= -3.06 K(o=-5.6,f=-20!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 20 SER OG : rot -144:sc= -0.445 USER MOD Single : A 22 ASN : amide:sc= -0.224 X(o=-0.22,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ -110:sc= 0.1 (180deg=-0.369) USER MOD ----------------------------------------------------------------- ATOM 197 N ASN A 16 -6.075 -1.099 0.948 1.00 0.00 N ATOM 198 CA ASN A 16 -5.728 -2.494 1.193 1.00 0.00 C ATOM 199 C ASN A 16 -5.076 -3.117 -0.037 1.00 0.00 C ATOM 200 O ASN A 16 -5.746 -3.745 -0.857 1.00 0.00 O ATOM 201 CB ASN A 16 -6.975 -3.291 1.581 1.00 0.00 C ATOM 202 CG ASN A 16 -8.226 -2.779 0.894 1.00 0.00 C ATOM 203 OD1 ASN A 16 -8.820 -1.788 1.319 1.00 0.00 O ATOM 204 ND2 ASN A 16 -8.632 -3.454 -0.175 1.00 0.00 N ATOM 0 HA ASN A 16 -5.014 -2.525 2.016 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.827 -4.340 1.325 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.112 -3.243 2.661 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -9.467 -3.156 -0.679 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -8.109 -4.270 -0.492 1.00 0.00 H new ATOM 211 N ARG A 17 -3.764 -2.937 -0.160 1.00 0.00 N ATOM 212 CA ARG A 17 -3.021 -3.481 -1.290 1.00 0.00 C ATOM 213 C ARG A 17 -1.518 -3.318 -1.081 1.00 0.00 C ATOM 214 O ARG A 17 -1.075 -2.447 -0.332 1.00 0.00 O ATOM 215 CB ARG A 17 -3.444 -2.788 -2.586 1.00 0.00 C ATOM 216 CG ARG A 17 -4.668 -3.410 -3.238 1.00 0.00 C ATOM 217 CD ARG A 17 -4.697 -3.146 -4.736 1.00 0.00 C ATOM 218 NE ARG A 17 -6.061 -3.077 -5.253 1.00 0.00 N ATOM 219 CZ ARG A 17 -6.371 -3.249 -6.533 1.00 0.00 C ATOM 220 NH1 ARG A 17 -5.418 -3.500 -7.421 1.00 0.00 N ATOM 221 NH2 ARG A 17 -7.635 -3.171 -6.928 1.00 0.00 N ATOM 0 H ARG A 17 -3.195 -2.419 0.509 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.247 -4.545 -1.364 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.648 -1.738 -2.377 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.613 -2.816 -3.291 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.671 -4.485 -3.057 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.571 -3.007 -2.779 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.181 -2.210 -4.949 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.152 -3.936 -5.254 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.817 -2.886 -4.595 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.445 -3.561 -7.121 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.658 -3.632 -8.403 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.371 -2.979 -6.248 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.871 -3.303 -7.911 1.00 0.00 H new ATOM 235 N CYS A 18 -0.739 -4.163 -1.748 1.00 0.00 N ATOM 236 CA CYS A 18 0.714 -4.115 -1.635 1.00 0.00 C ATOM 237 C CYS A 18 1.311 -3.189 -2.691 1.00 0.00 C ATOM 238 O CYS A 18 0.945 -3.250 -3.865 1.00 0.00 O ATOM 239 CB CYS A 18 1.304 -5.519 -1.780 1.00 0.00 C ATOM 240 SG CYS A 18 3.093 -5.612 -1.447 1.00 0.00 S ATOM 0 H CYS A 18 -1.090 -4.889 -2.372 1.00 0.00 H new ATOM 0 HA CYS A 18 0.964 -3.723 -0.649 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.783 -6.192 -1.099 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.114 -5.879 -2.791 1.00 0.00 H new ATOM 0 HG CYS A 18 3.361 -6.720 -0.821 1.00 0.00 H new ATOM 245 N PHE A 19 2.232 -2.331 -2.265 1.00 0.00 N ATOM 246 CA PHE A 19 2.880 -1.391 -3.172 1.00 0.00 C ATOM 247 C PHE A 19 4.015 -2.067 -3.936 1.00 0.00 C ATOM 248 O PHE A 19 4.933 -1.405 -4.419 1.00 0.00 O ATOM 249 CB PHE A 19 3.419 -0.189 -2.395 1.00 0.00 C ATOM 250 CG PHE A 19 3.866 0.943 -3.276 1.00 0.00 C ATOM 251 CD1 PHE A 19 2.943 1.818 -3.825 1.00 0.00 C ATOM 252 CD2 PHE A 19 5.210 1.130 -3.556 1.00 0.00 C ATOM 253 CE1 PHE A 19 3.351 2.860 -4.636 1.00 0.00 C ATOM 254 CE2 PHE A 19 5.625 2.171 -4.365 1.00 0.00 C ATOM 255 CZ PHE A 19 4.694 3.036 -4.907 1.00 0.00 C ATOM 0 H PHE A 19 2.547 -2.267 -1.297 1.00 0.00 H new ATOM 0 HA PHE A 19 2.136 -1.047 -3.890 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.645 0.172 -1.717 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.258 -0.512 -1.778 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.892 1.684 -3.617 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.942 0.455 -3.137 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.621 3.535 -5.057 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.676 2.308 -4.573 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.016 3.849 -5.542 1.00 0.00 H new ATOM 265 N SER A 20 3.944 -3.391 -4.040 1.00 0.00 N ATOM 266 CA SER A 20 4.967 -4.158 -4.742 1.00 0.00 C ATOM 267 C SER A 20 4.331 -5.186 -5.673 1.00 0.00 C ATOM 268 O SER A 20 4.801 -5.402 -6.791 1.00 0.00 O ATOM 269 CB SER A 20 5.885 -4.860 -3.739 1.00 0.00 C ATOM 270 OG SER A 20 6.988 -4.039 -3.397 1.00 0.00 O ATOM 0 H SER A 20 3.190 -3.954 -3.647 1.00 0.00 H new ATOM 0 HA SER A 20 5.558 -3.466 -5.342 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.322 -5.111 -2.840 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.243 -5.798 -4.164 1.00 0.00 H new ATOM 0 HG SER A 20 7.784 -4.596 -3.271 1.00 0.00 H new ATOM 276 N CYS A 21 3.261 -5.817 -5.204 1.00 0.00 N ATOM 277 CA CYS A 21 2.559 -6.824 -5.993 1.00 0.00 C ATOM 278 C CYS A 21 1.087 -6.457 -6.157 1.00 0.00 C ATOM 279 O CYS A 21 0.345 -7.131 -6.870 1.00 0.00 O ATOM 280 CB CYS A 21 2.684 -8.198 -5.331 1.00 0.00 C ATOM 281 SG CYS A 21 2.360 -8.192 -3.538 1.00 0.00 S ATOM 0 H CYS A 21 2.860 -5.650 -4.281 1.00 0.00 H new ATOM 0 HA CYS A 21 3.018 -6.861 -6.981 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.989 -8.886 -5.813 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.688 -8.584 -5.507 1.00 0.00 H new ATOM 0 HG CYS A 21 2.794 -7.080 -3.022 1.00 0.00 H new ATOM 286 N ASN A 22 0.672 -5.384 -5.491 1.00 0.00 N ATOM 287 CA ASN A 22 -0.711 -4.928 -5.563 1.00 0.00 C ATOM 288 C ASN A 22 -1.657 -5.963 -4.962 1.00 0.00 C ATOM 289 O ASN A 22 -2.838 -6.016 -5.308 1.00 0.00 O ATOM 290 CB ASN A 22 -1.102 -4.645 -7.015 1.00 0.00 C ATOM 291 CG ASN A 22 -0.852 -3.202 -7.410 1.00 0.00 C ATOM 292 OD1 ASN A 22 0.290 -2.741 -7.429 1.00 0.00 O ATOM 293 ND2 ASN A 22 -1.921 -2.482 -7.729 1.00 0.00 N ATOM 0 H ASN A 22 1.274 -4.815 -4.896 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.794 -4.007 -4.986 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.537 -5.303 -7.675 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -2.157 -4.880 -7.157 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.815 -1.505 -8.004 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -2.848 -2.905 -7.699 1.00 0.00 H new ATOM 300 N LYS A 23 -1.131 -6.784 -4.060 1.00 0.00 N ATOM 301 CA LYS A 23 -1.927 -7.817 -3.409 1.00 0.00 C ATOM 302 C LYS A 23 -2.735 -7.234 -2.254 1.00 0.00 C ATOM 303 O LYS A 23 -2.180 -6.859 -1.221 1.00 0.00 O ATOM 304 CB LYS A 23 -1.023 -8.940 -2.896 1.00 0.00 C ATOM 305 CG LYS A 23 -1.569 -9.649 -1.669 1.00 0.00 C ATOM 306 CD LYS A 23 -0.961 -11.032 -1.507 1.00 0.00 C ATOM 307 CE LYS A 23 -0.824 -11.413 -0.041 1.00 0.00 C ATOM 308 NZ LYS A 23 -2.038 -12.111 0.466 1.00 0.00 N ATOM 0 H LYS A 23 -0.156 -6.754 -3.763 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.620 -8.224 -4.146 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.878 -9.670 -3.692 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.043 -8.526 -2.660 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.361 -9.053 -0.781 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.653 -9.734 -1.749 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.584 -11.766 -2.018 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.019 -11.058 -1.984 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.046 -12.057 0.087 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.646 -10.516 0.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.905 -12.354 1.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.864 -11.487 0.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.194 -12.980 -0.083 1.00 0.00 H new ATOM 322 N LYS A 24 -4.050 -7.162 -2.435 1.00 0.00 N ATOM 323 CA LYS A 24 -4.935 -6.627 -1.408 1.00 0.00 C ATOM 324 C LYS A 24 -4.535 -7.134 -0.026 1.00 0.00 C ATOM 325 O LYS A 24 -4.684 -8.318 0.279 1.00 0.00 O ATOM 326 CB LYS A 24 -6.386 -7.014 -1.704 1.00 0.00 C ATOM 327 CG LYS A 24 -6.673 -8.493 -1.510 1.00 0.00 C ATOM 328 CD LYS A 24 -7.977 -8.899 -2.175 1.00 0.00 C ATOM 329 CE LYS A 24 -8.537 -10.177 -1.569 1.00 0.00 C ATOM 330 NZ LYS A 24 -8.033 -11.391 -2.269 1.00 0.00 N ATOM 0 H LYS A 24 -4.526 -7.468 -3.284 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.845 -5.541 -1.417 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.046 -6.436 -1.057 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.625 -6.738 -2.731 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.854 -9.081 -1.924 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.721 -8.719 -0.445 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.706 -8.095 -2.070 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.813 -9.043 -3.243 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.266 -10.228 -0.514 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.626 -10.155 -1.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.438 -12.240 -1.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.313 -11.356 -3.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.996 -11.426 -2.200 1.00 0.00 H new ATOM 344 N VAL A 25 -4.027 -6.231 0.807 1.00 0.00 N ATOM 345 CA VAL A 25 -3.608 -6.587 2.157 1.00 0.00 C ATOM 346 C VAL A 25 -4.712 -6.301 3.169 1.00 0.00 C ATOM 347 O VAL A 25 -4.457 -6.192 4.368 1.00 0.00 O ATOM 348 CB VAL A 25 -2.337 -5.822 2.571 1.00 0.00 C ATOM 349 CG1 VAL A 25 -1.140 -6.300 1.763 1.00 0.00 C ATOM 350 CG2 VAL A 25 -2.539 -4.324 2.403 1.00 0.00 C ATOM 0 H VAL A 25 -3.896 -5.248 0.570 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.394 -7.656 2.150 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.139 -6.023 3.624 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.251 -5.749 2.069 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.985 -7.365 1.938 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -1.326 -6.130 0.702 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.631 -3.799 2.700 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.762 -4.102 1.359 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.369 -3.996 3.029 1.00 0.00 H new ATOM 360 N GLY A 26 -5.941 -6.179 2.677 1.00 0.00 N ATOM 361 CA GLY A 26 -7.067 -5.907 3.552 1.00 0.00 C ATOM 362 C GLY A 26 -6.716 -4.937 4.663 1.00 0.00 C ATOM 363 O GLY A 26 -6.051 -3.928 4.430 1.00 0.00 O ATOM 0 H GLY A 26 -6.177 -6.264 1.688 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.890 -5.500 2.964 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.419 -6.842 3.988 1.00 0.00 H new ATOM 367 N VAL A 27 -7.165 -5.242 5.876 1.00 0.00 N ATOM 368 CA VAL A 27 -6.895 -4.390 7.028 1.00 0.00 C ATOM 369 C VAL A 27 -5.770 -4.962 7.883 1.00 0.00 C ATOM 370 O VAL A 27 -5.675 -4.674 9.076 1.00 0.00 O ATOM 371 CB VAL A 27 -8.151 -4.214 7.903 1.00 0.00 C ATOM 372 CG1 VAL A 27 -9.282 -3.597 7.095 1.00 0.00 C ATOM 373 CG2 VAL A 27 -8.576 -5.548 8.499 1.00 0.00 C ATOM 0 H VAL A 27 -7.718 -6.073 6.087 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.593 -3.418 6.638 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.910 -3.536 8.722 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -10.161 -3.480 7.729 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.972 -2.621 6.721 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.525 -4.247 6.254 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.464 -5.405 9.114 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.800 -6.251 7.696 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.769 -5.945 9.114 1.00 0.00 H new ATOM 383 N MET A 28 -4.918 -5.774 7.265 1.00 0.00 N ATOM 384 CA MET A 28 -3.798 -6.386 7.970 1.00 0.00 C ATOM 385 C MET A 28 -2.498 -6.195 7.194 1.00 0.00 C ATOM 386 O MET A 28 -1.645 -7.080 7.165 1.00 0.00 O ATOM 387 CB MET A 28 -4.059 -7.877 8.191 1.00 0.00 C ATOM 388 CG MET A 28 -5.288 -8.159 9.039 1.00 0.00 C ATOM 389 SD MET A 28 -5.898 -9.844 8.839 1.00 0.00 S ATOM 390 CE MET A 28 -7.347 -9.807 9.891 1.00 0.00 C ATOM 0 H MET A 28 -4.982 -6.023 6.278 1.00 0.00 H new ATOM 0 HA MET A 28 -3.699 -5.895 8.938 1.00 0.00 H new ATOM 0 HB2 MET A 28 -4.176 -8.364 7.223 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.187 -8.323 8.670 1.00 0.00 H new ATOM 0 HG2 MET A 28 -5.048 -7.986 10.088 1.00 0.00 H new ATOM 0 HG3 MET A 28 -6.078 -7.457 8.772 1.00 0.00 H new ATOM 0 HE1 MET A 28 -7.835 -10.781 9.872 1.00 0.00 H new ATOM 0 HE2 MET A 28 -7.049 -9.570 10.912 1.00 0.00 H new ATOM 0 HE3 MET A 28 -8.040 -9.047 9.529 1.00 0.00 H new ATOM 400 N GLY A 29 -2.355 -5.032 6.565 1.00 0.00 N ATOM 401 CA GLY A 29 -1.157 -4.746 5.798 1.00 0.00 C ATOM 402 C GLY A 29 -0.092 -4.050 6.622 1.00 0.00 C ATOM 403 O GLY A 29 -0.354 -3.605 7.739 1.00 0.00 O ATOM 0 H GLY A 29 -3.048 -4.283 6.573 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.753 -5.677 5.400 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.417 -4.121 4.944 1.00 0.00 H new ATOM 407 N PHE A 30 1.113 -3.955 6.070 1.00 0.00 N ATOM 408 CA PHE A 30 2.222 -3.310 6.763 1.00 0.00 C ATOM 409 C PHE A 30 2.505 -1.932 6.171 1.00 0.00 C ATOM 410 O PHE A 30 3.148 -1.812 5.128 1.00 0.00 O ATOM 411 CB PHE A 30 3.478 -4.180 6.681 1.00 0.00 C ATOM 412 CG PHE A 30 3.545 -5.238 7.745 1.00 0.00 C ATOM 413 CD1 PHE A 30 4.140 -4.972 8.968 1.00 0.00 C ATOM 414 CD2 PHE A 30 3.013 -6.498 7.523 1.00 0.00 C ATOM 415 CE1 PHE A 30 4.203 -5.944 9.949 1.00 0.00 C ATOM 416 CE2 PHE A 30 3.073 -7.473 8.500 1.00 0.00 C ATOM 417 CZ PHE A 30 3.668 -7.195 9.715 1.00 0.00 C ATOM 0 H PHE A 30 1.346 -4.316 5.145 1.00 0.00 H new ATOM 0 HA PHE A 30 1.942 -3.187 7.809 1.00 0.00 H new ATOM 0 HB2 PHE A 30 3.516 -4.658 5.702 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.358 -3.542 6.759 1.00 0.00 H new ATOM 0 HD1 PHE A 30 4.559 -3.995 9.157 1.00 0.00 H new ATOM 0 HD2 PHE A 30 2.546 -6.721 6.575 1.00 0.00 H new ATOM 0 HE1 PHE A 30 4.670 -5.725 10.898 1.00 0.00 H new ATOM 0 HE2 PHE A 30 2.655 -8.451 8.314 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.715 -7.955 10.481 1.00 0.00 H new ATOM 427 N LYS A 31 2.020 -0.895 6.845 1.00 0.00 N ATOM 428 CA LYS A 31 2.220 0.476 6.389 1.00 0.00 C ATOM 429 C LYS A 31 3.598 0.989 6.796 1.00 0.00 C ATOM 430 O LYS A 31 3.953 0.974 7.975 1.00 0.00 O ATOM 431 CB LYS A 31 1.134 1.389 6.961 1.00 0.00 C ATOM 432 CG LYS A 31 1.035 2.731 6.257 1.00 0.00 C ATOM 433 CD LYS A 31 0.368 3.775 7.137 1.00 0.00 C ATOM 434 CE LYS A 31 0.320 5.133 6.453 1.00 0.00 C ATOM 435 NZ LYS A 31 -0.714 5.179 5.383 1.00 0.00 N ATOM 0 H LYS A 31 1.485 -0.978 7.710 1.00 0.00 H new ATOM 0 HA LYS A 31 2.156 0.484 5.301 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.172 0.881 6.894 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.333 1.557 8.019 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.032 3.072 5.979 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.468 2.617 5.333 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.645 3.453 7.381 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.911 3.860 8.078 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.111 5.905 7.193 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.296 5.358 6.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.715 6.121 4.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.501 4.459 4.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -1.649 4.989 5.796 1.00 0.00 H new ATOM 449 N CYS A 32 4.368 1.445 5.814 1.00 0.00 N ATOM 450 CA CYS A 32 5.706 1.965 6.070 1.00 0.00 C ATOM 451 C CYS A 32 5.652 3.441 6.451 1.00 0.00 C ATOM 452 O CYS A 32 4.673 4.132 6.170 1.00 0.00 O ATOM 453 CB CYS A 32 6.593 1.777 4.838 1.00 0.00 C ATOM 454 SG CYS A 32 8.249 2.521 4.993 1.00 0.00 S ATOM 0 H CYS A 32 4.088 1.465 4.833 1.00 0.00 H new ATOM 0 HA CYS A 32 6.132 1.408 6.904 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.703 0.710 4.642 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.091 2.210 3.973 1.00 0.00 H new ATOM 0 HG CYS A 32 8.924 2.308 3.903 1.00 0.00 H new ATOM 459 N LYS A 33 6.713 3.920 7.094 1.00 0.00 N ATOM 460 CA LYS A 33 6.789 5.314 7.513 1.00 0.00 C ATOM 461 C LYS A 33 6.601 6.251 6.324 1.00 0.00 C ATOM 462 O LYS A 33 6.119 7.374 6.475 1.00 0.00 O ATOM 463 CB LYS A 33 8.135 5.593 8.187 1.00 0.00 C ATOM 464 CG LYS A 33 8.228 5.055 9.604 1.00 0.00 C ATOM 465 CD LYS A 33 9.502 5.515 10.293 1.00 0.00 C ATOM 466 CE LYS A 33 9.663 4.865 11.658 1.00 0.00 C ATOM 467 NZ LYS A 33 11.005 5.135 12.246 1.00 0.00 N ATOM 0 H LYS A 33 7.532 3.362 7.336 1.00 0.00 H new ATOM 0 HA LYS A 33 5.986 5.496 8.228 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.931 5.152 7.587 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.307 6.669 8.204 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.363 5.387 10.178 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.198 3.966 9.583 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.362 5.272 9.669 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.485 6.599 10.405 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.890 5.237 12.331 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.516 3.789 11.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 11.075 4.675 13.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.742 4.758 11.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.136 6.161 12.356 1.00 0.00 H new ATOM 481 N CYS A 34 6.982 5.782 5.141 1.00 0.00 N ATOM 482 CA CYS A 34 6.854 6.576 3.925 1.00 0.00 C ATOM 483 C CYS A 34 5.389 6.870 3.618 1.00 0.00 C ATOM 484 O CYS A 34 5.046 7.955 3.150 1.00 0.00 O ATOM 485 CB CYS A 34 7.498 5.847 2.744 1.00 0.00 C ATOM 486 SG CYS A 34 6.790 4.202 2.410 1.00 0.00 S ATOM 0 H CYS A 34 7.382 4.855 4.998 1.00 0.00 H new ATOM 0 HA CYS A 34 7.370 7.523 4.084 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.395 6.463 1.851 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.566 5.739 2.936 1.00 0.00 H new ATOM 0 HG CYS A 34 7.362 3.320 3.175 1.00 0.00 H new ATOM 491 N GLY A 35 4.527 5.893 3.886 1.00 0.00 N ATOM 492 CA GLY A 35 3.108 6.066 3.633 1.00 0.00 C ATOM 493 C GLY A 35 2.587 5.110 2.578 1.00 0.00 C ATOM 494 O GLY A 35 1.638 5.424 1.860 1.00 0.00 O ATOM 0 H GLY A 35 4.786 4.986 4.273 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.556 5.915 4.560 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.921 7.091 3.314 1.00 0.00 H new ATOM 498 N SER A 36 3.210 3.939 2.483 1.00 0.00 N ATOM 499 CA SER A 36 2.806 2.936 1.505 1.00 0.00 C ATOM 500 C SER A 36 2.343 1.657 2.197 1.00 0.00 C ATOM 501 O SER A 36 2.769 1.350 3.311 1.00 0.00 O ATOM 502 CB SER A 36 3.965 2.625 0.555 1.00 0.00 C ATOM 503 OG SER A 36 4.617 3.812 0.140 1.00 0.00 O ATOM 0 H SER A 36 3.996 3.662 3.071 1.00 0.00 H new ATOM 0 HA SER A 36 1.972 3.339 0.931 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.680 1.968 1.051 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.591 2.088 -0.317 1.00 0.00 H new ATOM 0 HG SER A 36 5.324 4.038 0.780 1.00 0.00 H new ATOM 509 N THR A 37 1.467 0.914 1.528 1.00 0.00 N ATOM 510 CA THR A 37 0.944 -0.330 2.078 1.00 0.00 C ATOM 511 C THR A 37 1.600 -1.540 1.421 1.00 0.00 C ATOM 512 O THR A 37 1.788 -1.572 0.205 1.00 0.00 O ATOM 513 CB THR A 37 -0.583 -0.427 1.896 1.00 0.00 C ATOM 514 OG1 THR A 37 -1.200 0.809 2.273 1.00 0.00 O ATOM 515 CG2 THR A 37 -1.156 -1.561 2.731 1.00 0.00 C ATOM 0 H THR A 37 1.105 1.152 0.605 1.00 0.00 H new ATOM 0 HA THR A 37 1.176 -0.327 3.143 1.00 0.00 H new ATOM 0 HB THR A 37 -0.790 -0.630 0.845 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.170 0.740 2.153 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.235 -1.610 2.586 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.705 -2.504 2.422 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.939 -1.383 3.784 1.00 0.00 H new ATOM 523 N PHE A 38 1.946 -2.533 2.233 1.00 0.00 N ATOM 524 CA PHE A 38 2.582 -3.745 1.730 1.00 0.00 C ATOM 525 C PHE A 38 1.959 -4.987 2.361 1.00 0.00 C ATOM 526 O PHE A 38 1.256 -4.900 3.368 1.00 0.00 O ATOM 527 CB PHE A 38 4.085 -3.714 2.015 1.00 0.00 C ATOM 528 CG PHE A 38 4.747 -2.432 1.600 1.00 0.00 C ATOM 529 CD1 PHE A 38 5.159 -2.242 0.291 1.00 0.00 C ATOM 530 CD2 PHE A 38 4.958 -1.416 2.519 1.00 0.00 C ATOM 531 CE1 PHE A 38 5.769 -1.062 -0.095 1.00 0.00 C ATOM 532 CE2 PHE A 38 5.567 -0.235 2.139 1.00 0.00 C ATOM 533 CZ PHE A 38 5.974 -0.058 0.831 1.00 0.00 C ATOM 0 H PHE A 38 1.797 -2.522 3.242 1.00 0.00 H new ATOM 0 HA PHE A 38 2.425 -3.788 0.652 1.00 0.00 H new ATOM 0 HB2 PHE A 38 4.248 -3.869 3.082 1.00 0.00 H new ATOM 0 HB3 PHE A 38 4.562 -4.545 1.496 1.00 0.00 H new ATOM 0 HD1 PHE A 38 5.002 -3.024 -0.437 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.643 -1.549 3.543 1.00 0.00 H new ATOM 0 HE1 PHE A 38 6.084 -0.926 -1.119 1.00 0.00 H new ATOM 0 HE2 PHE A 38 5.725 0.549 2.865 1.00 0.00 H new ATOM 0 HZ PHE A 38 6.452 0.864 0.533 1.00 0.00 H new ATOM 543 N CYS A 39 2.221 -6.143 1.760 1.00 0.00 N ATOM 544 CA CYS A 39 1.686 -7.404 2.260 1.00 0.00 C ATOM 545 C CYS A 39 2.710 -8.119 3.137 1.00 0.00 C ATOM 546 O CYS A 39 2.790 -9.347 3.141 1.00 0.00 O ATOM 547 CB CYS A 39 1.278 -8.307 1.094 1.00 0.00 C ATOM 548 SG CYS A 39 2.680 -9.094 0.237 1.00 0.00 S ATOM 0 H CYS A 39 2.801 -6.233 0.926 1.00 0.00 H new ATOM 0 HA CYS A 39 0.806 -7.183 2.865 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.611 -9.084 1.467 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.710 -7.718 0.374 1.00 0.00 H new ATOM 0 HG CYS A 39 2.631 -8.807 -1.030 1.00 0.00 H new ATOM 553 N GLY A 40 3.492 -7.341 3.879 1.00 0.00 N ATOM 554 CA GLY A 40 4.499 -7.917 4.750 1.00 0.00 C ATOM 555 C GLY A 40 5.738 -8.354 3.994 1.00 0.00 C ATOM 556 O GLY A 40 6.861 -8.107 4.432 1.00 0.00 O ATOM 0 H GLY A 40 3.446 -6.322 3.892 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.779 -7.187 5.509 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.075 -8.774 5.273 1.00 0.00 H new ATOM 560 N SER A 41 5.534 -9.008 2.855 1.00 0.00 N ATOM 561 CA SER A 41 6.643 -9.487 2.038 1.00 0.00 C ATOM 562 C SER A 41 7.346 -8.325 1.343 1.00 0.00 C ATOM 563 O SER A 41 8.483 -8.485 0.900 1.00 0.00 O ATOM 564 CB SER A 41 6.143 -10.491 0.999 1.00 0.00 C ATOM 565 OG SER A 41 5.813 -11.729 1.603 1.00 0.00 O ATOM 0 H SER A 41 4.610 -9.218 2.477 1.00 0.00 H new ATOM 0 HA SER A 41 7.359 -9.982 2.695 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.268 -10.087 0.490 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.910 -10.646 0.240 1.00 0.00 H new ATOM 0 HG SER A 41 5.494 -12.353 0.918 1.00 0.00 H new ATOM 571 N HIS A 42 6.662 -7.193 1.263 1.00 0.00 N ATOM 572 CA HIS A 42 7.231 -6.019 0.622 1.00 0.00 C ATOM 573 C HIS A 42 7.118 -4.816 1.561 1.00 0.00 C ATOM 574 O HIS A 42 7.082 -3.660 1.139 1.00 0.00 O ATOM 575 CB HIS A 42 6.576 -5.772 -0.739 1.00 0.00 C ATOM 576 CG HIS A 42 6.475 -7.006 -1.604 1.00 0.00 C ATOM 577 ND1 HIS A 42 5.307 -7.377 -2.247 1.00 0.00 N ATOM 578 CD2 HIS A 42 7.407 -7.948 -1.926 1.00 0.00 C ATOM 579 CE1 HIS A 42 5.537 -8.494 -2.922 1.00 0.00 C ATOM 580 NE2 HIS A 42 6.839 -8.846 -2.721 1.00 0.00 N ATOM 0 H HIS A 42 5.720 -7.064 1.631 1.00 0.00 H new ATOM 0 HA HIS A 42 8.290 -6.185 0.426 1.00 0.00 H new ATOM 0 HB2 HIS A 42 5.576 -5.368 -0.582 1.00 0.00 H new ATOM 0 HB3 HIS A 42 7.146 -5.012 -1.273 1.00 0.00 H new ATOM 0 HD1 HIS A 42 4.420 -6.876 -2.208 1.00 0.00 H new ATOM 0 HD2 HIS A 42 8.434 -7.961 -1.591 1.00 0.00 H new ATOM 0 HE1 HIS A 42 4.820 -9.031 -3.525 1.00 0.00 H new ATOM 588 N ARG A 43 7.062 -5.117 2.854 1.00 0.00 N ATOM 589 CA ARG A 43 6.952 -4.082 3.875 1.00 0.00 C ATOM 590 C ARG A 43 8.304 -3.422 4.128 1.00 0.00 C ATOM 591 O ARG A 43 8.382 -2.356 4.740 1.00 0.00 O ATOM 592 CB ARG A 43 6.410 -4.675 5.177 1.00 0.00 C ATOM 593 CG ARG A 43 7.438 -5.484 5.952 1.00 0.00 C ATOM 594 CD ARG A 43 6.862 -6.013 7.256 1.00 0.00 C ATOM 595 NE ARG A 43 7.076 -5.086 8.364 1.00 0.00 N ATOM 596 CZ ARG A 43 8.174 -5.077 9.112 1.00 0.00 C ATOM 597 NH1 ARG A 43 9.152 -5.939 8.871 1.00 0.00 N ATOM 598 NH2 ARG A 43 8.296 -4.203 10.104 1.00 0.00 N ATOM 0 H ARG A 43 7.091 -6.069 3.219 1.00 0.00 H new ATOM 0 HA ARG A 43 6.258 -3.323 3.513 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.044 -3.867 5.810 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.556 -5.312 4.948 1.00 0.00 H new ATOM 0 HG2 ARG A 43 7.783 -6.318 5.340 1.00 0.00 H new ATOM 0 HG3 ARG A 43 8.308 -4.862 6.163 1.00 0.00 H new ATOM 0 HD2 ARG A 43 5.794 -6.192 7.134 1.00 0.00 H new ATOM 0 HD3 ARG A 43 7.321 -6.973 7.492 1.00 0.00 H new ATOM 0 HE ARG A 43 6.343 -4.409 8.575 1.00 0.00 H new ATOM 0 HH11 ARG A 43 9.063 -6.612 8.109 1.00 0.00 H new ATOM 0 HH12 ARG A 43 9.994 -5.929 9.447 1.00 0.00 H new ATOM 0 HH21 ARG A 43 7.546 -3.538 10.293 1.00 0.00 H new ATOM 0 HH22 ARG A 43 9.139 -4.197 10.678 1.00 0.00 H new ATOM 612 N TYR A 44 9.367 -4.063 3.655 1.00 0.00 N ATOM 613 CA TYR A 44 10.717 -3.540 3.832 1.00 0.00 C ATOM 614 C TYR A 44 10.983 -2.383 2.875 1.00 0.00 C ATOM 615 O TYR A 44 10.434 -2.314 1.775 1.00 0.00 O ATOM 616 CB TYR A 44 11.748 -4.647 3.611 1.00 0.00 C ATOM 617 CG TYR A 44 11.489 -5.890 4.433 1.00 0.00 C ATOM 618 CD1 TYR A 44 10.651 -6.894 3.965 1.00 0.00 C ATOM 619 CD2 TYR A 44 12.084 -6.059 5.677 1.00 0.00 C ATOM 620 CE1 TYR A 44 10.411 -8.030 4.713 1.00 0.00 C ATOM 621 CE2 TYR A 44 11.851 -7.193 6.432 1.00 0.00 C ATOM 622 CZ TYR A 44 11.013 -8.175 5.946 1.00 0.00 C ATOM 623 OH TYR A 44 10.778 -9.306 6.693 1.00 0.00 O ATOM 0 H TYR A 44 9.320 -4.946 3.146 1.00 0.00 H new ATOM 0 HA TYR A 44 10.805 -3.170 4.853 1.00 0.00 H new ATOM 0 HB2 TYR A 44 11.759 -4.916 2.555 1.00 0.00 H new ATOM 0 HB3 TYR A 44 12.739 -4.262 3.852 1.00 0.00 H new ATOM 0 HD1 TYR A 44 10.179 -6.784 3.000 1.00 0.00 H new ATOM 0 HD2 TYR A 44 12.740 -5.291 6.061 1.00 0.00 H new ATOM 0 HE1 TYR A 44 9.756 -8.801 4.335 1.00 0.00 H new ATOM 0 HE2 TYR A 44 12.322 -7.310 7.397 1.00 0.00 H new ATOM 0 HH TYR A 44 11.278 -9.252 7.534 1.00 0.00 H new ATOM 633 N PRO A 45 11.847 -1.450 3.302 1.00 0.00 N ATOM 634 CA PRO A 45 12.208 -0.278 2.498 1.00 0.00 C ATOM 635 C PRO A 45 13.054 -0.646 1.284 1.00 0.00 C ATOM 636 O PRO A 45 12.989 0.015 0.248 1.00 0.00 O ATOM 637 CB PRO A 45 13.016 0.584 3.472 1.00 0.00 C ATOM 638 CG PRO A 45 13.568 -0.380 4.464 1.00 0.00 C ATOM 639 CD PRO A 45 12.538 -1.467 4.602 1.00 0.00 C ATOM 0 HA PRO A 45 11.330 0.223 2.091 1.00 0.00 H new ATOM 0 HB2 PRO A 45 13.812 1.122 2.957 1.00 0.00 H new ATOM 0 HB3 PRO A 45 12.387 1.332 3.955 1.00 0.00 H new ATOM 0 HG2 PRO A 45 14.521 -0.786 4.125 1.00 0.00 H new ATOM 0 HG3 PRO A 45 13.752 0.107 5.421 1.00 0.00 H new ATOM 0 HD2 PRO A 45 12.999 -2.435 4.799 1.00 0.00 H new ATOM 0 HD3 PRO A 45 11.851 -1.268 5.425 1.00 0.00 H new ATOM 647 N GLU A 46 13.847 -1.704 1.420 1.00 0.00 N ATOM 648 CA GLU A 46 14.706 -2.159 0.333 1.00 0.00 C ATOM 649 C GLU A 46 13.887 -2.845 -0.757 1.00 0.00 C ATOM 650 O GLU A 46 14.355 -3.023 -1.882 1.00 0.00 O ATOM 651 CB GLU A 46 15.774 -3.117 0.864 1.00 0.00 C ATOM 652 CG GLU A 46 15.205 -4.297 1.633 1.00 0.00 C ATOM 653 CD GLU A 46 16.284 -5.192 2.212 1.00 0.00 C ATOM 654 OE1 GLU A 46 16.717 -4.933 3.354 1.00 0.00 O ATOM 655 OE2 GLU A 46 16.695 -6.149 1.524 1.00 0.00 O ATOM 0 H GLU A 46 13.912 -2.262 2.271 1.00 0.00 H new ATOM 0 HA GLU A 46 15.195 -1.286 -0.100 1.00 0.00 H new ATOM 0 HB2 GLU A 46 16.364 -3.490 0.027 1.00 0.00 H new ATOM 0 HB3 GLU A 46 16.455 -2.566 1.513 1.00 0.00 H new ATOM 0 HG2 GLU A 46 14.572 -3.928 2.440 1.00 0.00 H new ATOM 0 HG3 GLU A 46 14.568 -4.884 0.971 1.00 0.00 H new ATOM 662 N LYS A 47 12.662 -3.229 -0.415 1.00 0.00 N ATOM 663 CA LYS A 47 11.776 -3.896 -1.362 1.00 0.00 C ATOM 664 C LYS A 47 10.739 -2.923 -1.913 1.00 0.00 C ATOM 665 O LYS A 47 9.713 -3.366 -2.428 1.00 0.00 O ATOM 666 CB LYS A 47 11.076 -5.079 -0.690 1.00 0.00 C ATOM 667 CG LYS A 47 12.035 -6.117 -0.132 1.00 0.00 C ATOM 668 CD LYS A 47 12.669 -6.942 -1.239 1.00 0.00 C ATOM 669 CE LYS A 47 14.063 -7.412 -0.855 1.00 0.00 C ATOM 670 NZ LYS A 47 15.112 -6.446 -1.286 1.00 0.00 N ATOM 0 H LYS A 47 12.260 -3.090 0.512 1.00 0.00 H new ATOM 0 HA LYS A 47 12.380 -4.263 -2.191 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.447 -4.706 0.118 1.00 0.00 H new ATOM 0 HB3 LYS A 47 10.416 -5.558 -1.413 1.00 0.00 H new ATOM 0 HG2 LYS A 47 12.815 -5.620 0.445 1.00 0.00 H new ATOM 0 HG3 LYS A 47 11.502 -6.775 0.554 1.00 0.00 H new ATOM 0 HD2 LYS A 47 12.040 -7.805 -1.457 1.00 0.00 H new ATOM 0 HD3 LYS A 47 12.723 -6.348 -2.152 1.00 0.00 H new ATOM 0 HE2 LYS A 47 14.116 -7.548 0.225 1.00 0.00 H new ATOM 0 HE3 LYS A 47 14.256 -8.384 -1.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 15.667 -6.859 -2.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 14.662 -5.567 -1.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 15.741 -6.236 -0.485 1.00 0.00 H new