USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 216 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 31 MET CE :methyl 160:sc= -0.942 (180deg=0) USER MOD Set 1.2: A 39 HIS :FLIP no HD1:sc= -3.64 F(o=-6.7,f=-4.6) USER MOD Set 2.1: A 16 CYS SG : rot 133:sc= 1.22 USER MOD Set 2.2: A 18 THR OG1 : rot -58:sc= 1.46 USER MOD Set 2.3: A 20 CYS SG : rot 77:sc= 0.471 USER MOD Set 2.4: A 32 CYS SG : rot 151:sc= -1.68 USER MOD Set 2.5: A 35 CYS SG : rot 128:sc= -0.452 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 74:sc= 0.134 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -1.84 K(o=-1.8,f=-3.1!) USER MOD Single : A 28 THR OG1 : rot -15:sc= 0.608 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 174 N MET A 14 -17.534 -0.290 3.255 1.00 0.00 N ATOM 175 CA MET A 14 -16.087 -0.064 3.261 1.00 0.00 C ATOM 176 C MET A 14 -15.749 1.267 2.574 1.00 0.00 C ATOM 177 O MET A 14 -15.111 1.286 1.519 1.00 0.00 O ATOM 178 CB MET A 14 -15.380 -1.236 2.550 1.00 0.00 C ATOM 179 CG MET A 14 -14.965 -2.302 3.572 1.00 0.00 C ATOM 180 SD MET A 14 -16.377 -3.373 3.946 1.00 0.00 S ATOM 181 CE MET A 14 -16.184 -3.383 5.746 1.00 0.00 C ATOM 0 HA MET A 14 -15.737 -0.010 4.292 1.00 0.00 H new ATOM 0 HB2 MET A 14 -16.045 -1.674 1.806 1.00 0.00 H new ATOM 0 HB3 MET A 14 -14.502 -0.871 2.017 1.00 0.00 H new ATOM 0 HG2 MET A 14 -14.140 -2.896 3.178 1.00 0.00 H new ATOM 0 HG3 MET A 14 -14.607 -1.825 4.484 1.00 0.00 H new ATOM 0 HE1 MET A 14 -16.966 -3.997 6.192 1.00 0.00 H new ATOM 0 HE2 MET A 14 -15.208 -3.794 6.005 1.00 0.00 H new ATOM 0 HE3 MET A 14 -16.261 -2.364 6.126 1.00 0.00 H new ATOM 191 N LEU A 15 -16.185 2.374 3.173 1.00 0.00 N ATOM 192 CA LEU A 15 -15.927 3.691 2.597 1.00 0.00 C ATOM 193 C LEU A 15 -14.503 4.140 2.916 1.00 0.00 C ATOM 194 O LEU A 15 -13.979 3.831 3.987 1.00 0.00 O ATOM 195 CB LEU A 15 -16.949 4.704 3.141 1.00 0.00 C ATOM 196 CG LEU A 15 -17.371 5.688 2.039 1.00 0.00 C ATOM 197 CD1 LEU A 15 -18.141 4.946 0.937 1.00 0.00 C ATOM 198 CD2 LEU A 15 -18.275 6.762 2.647 1.00 0.00 C ATOM 0 H LEU A 15 -16.712 2.386 4.046 1.00 0.00 H new ATOM 0 HA LEU A 15 -16.031 3.634 1.513 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -17.824 4.178 3.521 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -16.517 5.251 3.979 1.00 0.00 H new ATOM 0 HG LEU A 15 -16.481 6.147 1.607 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -18.436 5.652 0.161 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -17.504 4.175 0.504 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -19.031 4.483 1.363 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -18.579 7.464 1.871 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -19.159 6.292 3.077 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -17.732 7.296 3.427 1.00 0.00 H new ATOM 210 N CYS A 16 -13.877 4.856 1.963 1.00 0.00 N ATOM 211 CA CYS A 16 -12.494 5.353 2.101 1.00 0.00 C ATOM 212 C CYS A 16 -12.131 5.818 3.520 1.00 0.00 C ATOM 213 O CYS A 16 -12.712 6.769 4.045 1.00 0.00 O ATOM 214 CB CYS A 16 -12.282 6.528 1.149 1.00 0.00 C ATOM 215 SG CYS A 16 -10.508 6.782 0.887 1.00 0.00 S ATOM 0 H CYS A 16 -14.315 5.106 1.076 1.00 0.00 H new ATOM 0 HA CYS A 16 -11.848 4.508 1.864 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -12.776 6.332 0.197 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -12.732 7.430 1.563 1.00 0.00 H new ATOM 0 HG CYS A 16 -10.274 6.931 -0.383 1.00 0.00 H new ATOM 220 N SER A 17 -11.151 5.132 4.116 1.00 0.00 N ATOM 221 CA SER A 17 -10.685 5.465 5.465 1.00 0.00 C ATOM 222 C SER A 17 -10.171 6.912 5.540 1.00 0.00 C ATOM 223 O SER A 17 -10.200 7.525 6.609 1.00 0.00 O ATOM 224 CB SER A 17 -9.567 4.510 5.883 1.00 0.00 C ATOM 225 OG SER A 17 -10.060 3.175 5.861 1.00 0.00 O ATOM 0 H SER A 17 -10.666 4.344 3.686 1.00 0.00 H new ATOM 0 HA SER A 17 -11.532 5.364 6.143 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.717 4.608 5.207 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.211 4.763 6.882 1.00 0.00 H new ATOM 0 HG SER A 17 -10.158 2.878 4.932 1.00 0.00 H new ATOM 231 N THR A 18 -9.707 7.450 4.401 1.00 0.00 N ATOM 232 CA THR A 18 -9.199 8.827 4.362 1.00 0.00 C ATOM 233 C THR A 18 -10.338 9.853 4.202 1.00 0.00 C ATOM 234 O THR A 18 -10.099 11.055 4.328 1.00 0.00 O ATOM 235 CB THR A 18 -8.183 9.009 3.218 1.00 0.00 C ATOM 236 OG1 THR A 18 -8.864 9.028 1.971 1.00 0.00 O ATOM 237 CG2 THR A 18 -7.151 7.873 3.222 1.00 0.00 C ATOM 0 H THR A 18 -9.674 6.959 3.507 1.00 0.00 H new ATOM 0 HA THR A 18 -8.704 9.006 5.316 1.00 0.00 H new ATOM 0 HB THR A 18 -7.661 9.954 3.366 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.370 8.196 1.862 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.443 8.021 2.406 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.615 7.871 4.171 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.660 6.918 3.091 1.00 0.00 H new ATOM 245 N GLY A 19 -11.574 9.383 3.948 1.00 0.00 N ATOM 246 CA GLY A 19 -12.717 10.286 3.808 1.00 0.00 C ATOM 247 C GLY A 19 -12.701 11.056 2.488 1.00 0.00 C ATOM 248 O GLY A 19 -12.985 12.258 2.473 1.00 0.00 O ATOM 0 H GLY A 19 -11.799 8.394 3.838 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.640 9.711 3.877 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.720 10.994 4.637 1.00 0.00 H new ATOM 252 N CYS A 20 -12.385 10.368 1.384 1.00 0.00 N ATOM 253 CA CYS A 20 -12.358 11.027 0.072 1.00 0.00 C ATOM 254 C CYS A 20 -13.765 11.067 -0.583 1.00 0.00 C ATOM 255 O CYS A 20 -13.982 11.827 -1.530 1.00 0.00 O ATOM 256 CB CYS A 20 -11.282 10.368 -0.846 1.00 0.00 C ATOM 257 SG CYS A 20 -11.916 8.933 -1.775 1.00 0.00 S ATOM 0 H CYS A 20 -12.149 9.376 1.370 1.00 0.00 H new ATOM 0 HA CYS A 20 -12.069 12.068 0.216 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -10.908 11.112 -1.549 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.436 10.053 -0.235 1.00 0.00 H new ATOM 0 HG CYS A 20 -12.639 9.347 -2.773 1.00 0.00 H new ATOM 262 N GLY A 21 -14.716 10.275 -0.055 1.00 0.00 N ATOM 263 CA GLY A 21 -16.086 10.268 -0.580 1.00 0.00 C ATOM 264 C GLY A 21 -16.362 9.138 -1.586 1.00 0.00 C ATOM 265 O GLY A 21 -17.460 9.080 -2.145 1.00 0.00 O ATOM 0 H GLY A 21 -14.560 9.639 0.727 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -16.783 10.178 0.253 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -16.285 11.226 -1.061 1.00 0.00 H new ATOM 269 N PHE A 22 -15.382 8.260 -1.840 1.00 0.00 N ATOM 270 CA PHE A 22 -15.560 7.170 -2.806 1.00 0.00 C ATOM 271 C PHE A 22 -15.729 5.830 -2.080 1.00 0.00 C ATOM 272 O PHE A 22 -15.863 5.801 -0.855 1.00 0.00 O ATOM 273 CB PHE A 22 -14.352 7.126 -3.753 1.00 0.00 C ATOM 274 CG PHE A 22 -14.415 8.274 -4.735 1.00 0.00 C ATOM 275 CD1 PHE A 22 -14.357 9.599 -4.279 1.00 0.00 C ATOM 276 CD2 PHE A 22 -14.521 8.010 -6.105 1.00 0.00 C ATOM 277 CE1 PHE A 22 -14.406 10.656 -5.193 1.00 0.00 C ATOM 278 CE2 PHE A 22 -14.569 9.069 -7.018 1.00 0.00 C ATOM 279 CZ PHE A 22 -14.511 10.393 -6.562 1.00 0.00 C ATOM 0 H PHE A 22 -14.465 8.283 -1.393 1.00 0.00 H new ATOM 0 HA PHE A 22 -16.463 7.351 -3.389 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -13.428 7.181 -3.178 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -14.337 6.178 -4.291 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -14.274 9.803 -3.222 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -14.566 6.990 -6.457 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -14.363 11.676 -4.841 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -14.651 8.866 -8.076 1.00 0.00 H new ATOM 0 HZ PHE A 22 -14.547 11.210 -7.268 1.00 0.00 H new ATOM 289 N TYR A 23 -15.720 4.725 -2.837 1.00 0.00 N ATOM 290 CA TYR A 23 -15.876 3.394 -2.251 1.00 0.00 C ATOM 291 C TYR A 23 -14.526 2.724 -2.023 1.00 0.00 C ATOM 292 O TYR A 23 -13.604 2.868 -2.829 1.00 0.00 O ATOM 293 CB TYR A 23 -16.738 2.507 -3.161 1.00 0.00 C ATOM 294 CG TYR A 23 -17.276 1.323 -2.376 1.00 0.00 C ATOM 295 CD1 TYR A 23 -18.023 1.531 -1.206 1.00 0.00 C ATOM 296 CD2 TYR A 23 -17.029 0.018 -2.822 1.00 0.00 C ATOM 297 CE1 TYR A 23 -18.519 0.439 -0.485 1.00 0.00 C ATOM 298 CE2 TYR A 23 -17.526 -1.076 -2.100 1.00 0.00 C ATOM 299 CZ TYR A 23 -18.271 -0.865 -0.933 1.00 0.00 C ATOM 300 OH TYR A 23 -18.762 -1.943 -0.222 1.00 0.00 O ATOM 0 H TYR A 23 -15.607 4.729 -3.851 1.00 0.00 H new ATOM 0 HA TYR A 23 -16.369 3.517 -1.286 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -17.564 3.087 -3.571 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -16.146 2.155 -4.006 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -18.215 2.536 -0.861 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -16.455 -0.145 -3.722 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -19.092 0.601 0.416 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -17.334 -2.082 -2.444 1.00 0.00 H new ATOM 0 HH TYR A 23 -18.502 -2.775 -0.669 1.00 0.00 H new ATOM 310 N GLY A 24 -14.428 1.971 -0.924 1.00 0.00 N ATOM 311 CA GLY A 24 -13.198 1.253 -0.591 1.00 0.00 C ATOM 312 C GLY A 24 -13.413 -0.252 -0.727 1.00 0.00 C ATOM 313 O GLY A 24 -14.553 -0.723 -0.725 1.00 0.00 O ATOM 0 H GLY A 24 -15.185 1.844 -0.252 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.391 1.574 -1.250 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.892 1.494 0.427 1.00 0.00 H new ATOM 317 N ASN A 25 -12.313 -1.001 -0.838 1.00 0.00 N ATOM 318 CA ASN A 25 -12.390 -2.456 -0.967 1.00 0.00 C ATOM 319 C ASN A 25 -11.935 -3.121 0.339 1.00 0.00 C ATOM 320 O ASN A 25 -10.938 -2.688 0.923 1.00 0.00 O ATOM 321 CB ASN A 25 -11.500 -2.934 -2.124 1.00 0.00 C ATOM 322 CG ASN A 25 -12.081 -4.200 -2.752 1.00 0.00 C ATOM 323 OD1 ASN A 25 -13.297 -4.315 -2.906 1.00 0.00 O ATOM 324 ND2 ASN A 25 -11.280 -5.161 -3.128 1.00 0.00 N ATOM 0 H ASN A 25 -11.365 -0.626 -0.841 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.423 -2.734 -1.174 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -11.419 -2.150 -2.877 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.492 -3.131 -1.759 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -11.662 -6.008 -3.550 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.273 -5.065 -3.000 1.00 0.00 H new ATOM 331 N PRO A 26 -12.621 -4.156 0.816 1.00 0.00 N ATOM 332 CA PRO A 26 -12.222 -4.849 2.075 1.00 0.00 C ATOM 333 C PRO A 26 -10.964 -5.696 1.887 1.00 0.00 C ATOM 334 O PRO A 26 -10.195 -5.887 2.831 1.00 0.00 O ATOM 335 CB PRO A 26 -13.433 -5.713 2.426 1.00 0.00 C ATOM 336 CG PRO A 26 -14.136 -5.963 1.136 1.00 0.00 C ATOM 337 CD PRO A 26 -13.830 -4.774 0.223 1.00 0.00 C ATOM 0 HA PRO A 26 -11.968 -4.145 2.868 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -13.125 -6.649 2.892 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -14.085 -5.204 3.135 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -13.794 -6.894 0.684 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -15.210 -6.061 1.295 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -13.649 -5.097 -0.802 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -14.662 -4.071 0.194 1.00 0.00 H new ATOM 345 N ARG A 27 -10.747 -6.175 0.655 1.00 0.00 N ATOM 346 CA ARG A 27 -9.559 -6.972 0.346 1.00 0.00 C ATOM 347 C ARG A 27 -8.311 -6.081 0.334 1.00 0.00 C ATOM 348 O ARG A 27 -7.221 -6.524 0.706 1.00 0.00 O ATOM 349 CB ARG A 27 -9.711 -7.641 -1.022 1.00 0.00 C ATOM 350 CG ARG A 27 -10.799 -8.715 -0.963 1.00 0.00 C ATOM 351 CD ARG A 27 -11.302 -8.998 -2.380 1.00 0.00 C ATOM 352 NE ARG A 27 -12.344 -10.029 -2.367 1.00 0.00 N ATOM 353 CZ ARG A 27 -12.653 -10.770 -3.450 1.00 0.00 C ATOM 354 NH1 ARG A 27 -12.042 -10.603 -4.605 1.00 0.00 N ATOM 355 NH2 ARG A 27 -13.592 -11.672 -3.359 1.00 0.00 N ATOM 0 H ARG A 27 -11.374 -6.025 -0.135 1.00 0.00 H new ATOM 0 HA ARG A 27 -9.451 -7.738 1.114 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -9.966 -6.895 -1.774 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.764 -8.088 -1.324 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -10.403 -9.627 -0.516 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -11.622 -8.382 -0.331 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -11.696 -8.082 -2.820 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -10.472 -9.322 -3.007 1.00 0.00 H new ATOM 0 HE ARG A 27 -12.857 -10.193 -1.501 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -11.312 -9.897 -4.698 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -12.299 -11.180 -5.406 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -14.083 -11.810 -2.476 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -13.835 -12.239 -4.171 1.00 0.00 H new ATOM 369 N THR A 28 -8.491 -4.812 -0.059 1.00 0.00 N ATOM 370 CA THR A 28 -7.390 -3.858 -0.076 1.00 0.00 C ATOM 371 C THR A 28 -7.131 -3.405 1.375 1.00 0.00 C ATOM 372 O THR A 28 -7.393 -4.173 2.304 1.00 0.00 O ATOM 373 CB THR A 28 -7.735 -2.675 -1.007 1.00 0.00 C ATOM 374 OG1 THR A 28 -8.881 -1.998 -0.512 1.00 0.00 O ATOM 375 CG2 THR A 28 -8.014 -3.184 -2.425 1.00 0.00 C ATOM 0 H THR A 28 -9.386 -4.431 -0.366 1.00 0.00 H new ATOM 0 HA THR A 28 -6.480 -4.312 -0.468 1.00 0.00 H new ATOM 0 HB THR A 28 -6.889 -1.988 -1.036 1.00 0.00 H new ATOM 0 HG1 THR A 28 -9.333 -2.561 0.151 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.256 -2.342 -3.073 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.131 -3.695 -2.809 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.854 -3.878 -2.404 1.00 0.00 H new ATOM 383 N ASN A 29 -6.637 -2.178 1.588 1.00 0.00 N ATOM 384 CA ASN A 29 -6.380 -1.678 2.940 1.00 0.00 C ATOM 385 C ASN A 29 -7.613 -0.950 3.506 1.00 0.00 C ATOM 386 O ASN A 29 -7.467 -0.021 4.307 1.00 0.00 O ATOM 387 CB ASN A 29 -5.153 -0.736 2.917 1.00 0.00 C ATOM 388 CG ASN A 29 -4.030 -1.289 3.796 1.00 0.00 C ATOM 389 OD1 ASN A 29 -3.649 -0.662 4.786 1.00 0.00 O ATOM 390 ND2 ASN A 29 -3.479 -2.432 3.494 1.00 0.00 N ATOM 0 H ASN A 29 -6.409 -1.518 0.844 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.170 -2.525 3.593 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.797 -0.620 1.893 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.442 0.255 3.268 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.732 -2.808 4.078 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.795 -2.950 2.674 1.00 0.00 H new ATOM 397 N GLY A 30 -8.819 -1.354 3.080 1.00 0.00 N ATOM 398 CA GLY A 30 -10.040 -0.701 3.545 1.00 0.00 C ATOM 399 C GLY A 30 -10.205 0.678 2.896 1.00 0.00 C ATOM 400 O GLY A 30 -10.953 1.517 3.401 1.00 0.00 O ATOM 0 H GLY A 30 -8.969 -2.120 2.423 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -10.903 -1.324 3.309 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.010 -0.596 4.629 1.00 0.00 H new ATOM 404 N MET A 31 -9.490 0.916 1.785 1.00 0.00 N ATOM 405 CA MET A 31 -9.554 2.197 1.091 1.00 0.00 C ATOM 406 C MET A 31 -9.833 1.984 -0.394 1.00 0.00 C ATOM 407 O MET A 31 -9.846 0.850 -0.874 1.00 0.00 O ATOM 408 CB MET A 31 -8.229 2.941 1.283 1.00 0.00 C ATOM 409 CG MET A 31 -8.004 3.186 2.780 1.00 0.00 C ATOM 410 SD MET A 31 -6.719 4.440 3.016 1.00 0.00 S ATOM 411 CE MET A 31 -5.688 3.504 4.176 1.00 0.00 C ATOM 0 H MET A 31 -8.864 0.235 1.355 1.00 0.00 H new ATOM 0 HA MET A 31 -10.367 2.793 1.507 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.407 2.357 0.870 1.00 0.00 H new ATOM 0 HB3 MET A 31 -8.249 3.889 0.745 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.933 3.513 3.247 1.00 0.00 H new ATOM 0 HG3 MET A 31 -7.711 2.257 3.269 1.00 0.00 H new ATOM 0 HE1 MET A 31 -4.681 3.921 4.186 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.116 3.567 5.176 1.00 0.00 H new ATOM 0 HE3 MET A 31 -5.646 2.460 3.865 1.00 0.00 H new ATOM 421 N CYS A 32 -10.072 3.084 -1.111 1.00 0.00 N ATOM 422 CA CYS A 32 -10.374 3.025 -2.549 1.00 0.00 C ATOM 423 C CYS A 32 -9.215 2.407 -3.330 1.00 0.00 C ATOM 424 O CYS A 32 -8.140 2.175 -2.776 1.00 0.00 O ATOM 425 CB CYS A 32 -10.642 4.432 -3.099 1.00 0.00 C ATOM 426 SG CYS A 32 -11.938 5.257 -2.155 1.00 0.00 S ATOM 0 H CYS A 32 -10.063 4.027 -0.723 1.00 0.00 H new ATOM 0 HA CYS A 32 -11.261 2.404 -2.671 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.727 5.022 -3.060 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -10.935 4.367 -4.147 1.00 0.00 H new ATOM 0 HG CYS A 32 -11.749 6.543 -2.191 1.00 0.00 H new ATOM 431 N SER A 33 -9.440 2.156 -4.621 1.00 0.00 N ATOM 432 CA SER A 33 -8.406 1.579 -5.475 1.00 0.00 C ATOM 433 C SER A 33 -7.329 2.623 -5.749 1.00 0.00 C ATOM 434 O SER A 33 -6.134 2.336 -5.642 1.00 0.00 O ATOM 435 CB SER A 33 -9.012 1.101 -6.796 1.00 0.00 C ATOM 436 OG SER A 33 -9.776 -0.075 -6.564 1.00 0.00 O ATOM 0 H SER A 33 -10.324 2.343 -5.094 1.00 0.00 H new ATOM 0 HA SER A 33 -7.963 0.724 -4.965 1.00 0.00 H new ATOM 0 HB2 SER A 33 -9.643 1.880 -7.223 1.00 0.00 H new ATOM 0 HB3 SER A 33 -8.222 0.899 -7.520 1.00 0.00 H new ATOM 0 HG SER A 33 -10.167 -0.383 -7.408 1.00 0.00 H new ATOM 442 N VAL A 34 -7.762 3.835 -6.096 1.00 0.00 N ATOM 443 CA VAL A 34 -6.833 4.934 -6.377 1.00 0.00 C ATOM 444 C VAL A 34 -6.163 5.394 -5.080 1.00 0.00 C ATOM 445 O VAL A 34 -4.985 5.753 -5.075 1.00 0.00 O ATOM 446 CB VAL A 34 -7.584 6.121 -7.019 1.00 0.00 C ATOM 447 CG1 VAL A 34 -6.578 7.153 -7.537 1.00 0.00 C ATOM 448 CG2 VAL A 34 -8.438 5.629 -8.193 1.00 0.00 C ATOM 0 H VAL A 34 -8.747 4.082 -6.190 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.073 4.578 -7.072 1.00 0.00 H new ATOM 0 HB VAL A 34 -8.226 6.576 -6.265 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.113 7.988 -7.989 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.971 7.517 -6.708 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.933 6.689 -8.283 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -8.964 6.473 -8.639 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.795 5.165 -8.941 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -9.163 4.898 -7.834 1.00 0.00 H new ATOM 458 N CYS A 35 -6.930 5.382 -3.987 1.00 0.00 N ATOM 459 CA CYS A 35 -6.415 5.801 -2.688 1.00 0.00 C ATOM 460 C CYS A 35 -5.444 4.756 -2.129 1.00 0.00 C ATOM 461 O CYS A 35 -4.445 5.105 -1.498 1.00 0.00 O ATOM 462 CB CYS A 35 -7.578 6.017 -1.714 1.00 0.00 C ATOM 463 SG CYS A 35 -8.609 7.382 -2.314 1.00 0.00 S ATOM 0 H CYS A 35 -7.906 5.087 -3.979 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.874 6.739 -2.813 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -8.171 5.107 -1.629 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.197 6.243 -0.718 1.00 0.00 H new ATOM 0 HG CYS A 35 -9.850 6.998 -2.366 1.00 0.00 H new ATOM 468 N TYR A 36 -5.751 3.473 -2.361 1.00 0.00 N ATOM 469 CA TYR A 36 -4.907 2.369 -1.872 1.00 0.00 C ATOM 470 C TYR A 36 -3.463 2.475 -2.404 1.00 0.00 C ATOM 471 O TYR A 36 -2.518 2.095 -1.709 1.00 0.00 O ATOM 472 CB TYR A 36 -5.552 1.014 -2.265 1.00 0.00 C ATOM 473 CG TYR A 36 -4.682 -0.173 -1.865 1.00 0.00 C ATOM 474 CD1 TYR A 36 -4.189 -0.290 -0.557 1.00 0.00 C ATOM 475 CD2 TYR A 36 -4.371 -1.152 -2.814 1.00 0.00 C ATOM 476 CE1 TYR A 36 -3.386 -1.383 -0.204 1.00 0.00 C ATOM 477 CE2 TYR A 36 -3.572 -2.245 -2.462 1.00 0.00 C ATOM 478 CZ TYR A 36 -3.079 -2.361 -1.154 1.00 0.00 C ATOM 479 OH TYR A 36 -2.286 -3.438 -0.807 1.00 0.00 O ATOM 0 H TYR A 36 -6.574 3.172 -2.882 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.846 2.434 -0.786 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -6.528 0.925 -1.787 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -5.721 0.992 -3.342 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -4.429 0.463 0.179 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.749 -1.064 -3.822 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -3.004 -1.470 0.803 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -3.335 -3.000 -3.197 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.171 -4.024 -1.584 1.00 0.00 H new ATOM 489 N LYS A 37 -3.305 2.991 -3.622 1.00 0.00 N ATOM 490 CA LYS A 37 -1.979 3.141 -4.222 1.00 0.00 C ATOM 491 C LYS A 37 -1.271 4.359 -3.636 1.00 0.00 C ATOM 492 O LYS A 37 -0.080 4.313 -3.326 1.00 0.00 O ATOM 493 CB LYS A 37 -2.103 3.301 -5.743 1.00 0.00 C ATOM 494 CG LYS A 37 -0.819 2.805 -6.419 1.00 0.00 C ATOM 495 CD LYS A 37 -0.733 3.367 -7.843 1.00 0.00 C ATOM 496 CE LYS A 37 0.698 3.213 -8.366 1.00 0.00 C ATOM 497 NZ LYS A 37 0.844 3.961 -9.648 1.00 0.00 N ATOM 0 H LYS A 37 -4.074 3.311 -4.211 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.395 2.248 -4.002 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -2.960 2.736 -6.109 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.278 4.347 -5.996 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.051 3.117 -5.842 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.809 1.715 -6.447 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.429 2.841 -8.496 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.023 4.418 -7.849 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.408 3.590 -7.630 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.929 2.159 -8.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.816 3.856 -10.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.177 3.581 -10.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 0.641 4.968 -9.487 1.00 0.00 H new ATOM 511 N GLU A 38 -2.019 5.457 -3.520 1.00 0.00 N ATOM 512 CA GLU A 38 -1.481 6.720 -3.005 1.00 0.00 C ATOM 513 C GLU A 38 -0.865 6.579 -1.609 1.00 0.00 C ATOM 514 O GLU A 38 0.175 7.184 -1.336 1.00 0.00 O ATOM 515 CB GLU A 38 -2.590 7.775 -2.951 1.00 0.00 C ATOM 516 CG GLU A 38 -3.124 8.037 -4.362 1.00 0.00 C ATOM 517 CD GLU A 38 -2.223 9.032 -5.083 1.00 0.00 C ATOM 518 OE1 GLU A 38 -1.065 8.707 -5.286 1.00 0.00 O ATOM 519 OE2 GLU A 38 -2.703 10.101 -5.421 1.00 0.00 O ATOM 0 H GLU A 38 -3.005 5.498 -3.777 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.689 7.024 -3.689 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.398 7.434 -2.304 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.205 8.699 -2.520 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.170 7.103 -4.922 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.141 8.427 -4.309 1.00 0.00 H new ATOM 526 N HIS A 39 -1.510 5.809 -0.720 1.00 0.00 N ATOM 527 CA HIS A 39 -0.989 5.657 0.646 1.00 0.00 C ATOM 528 C HIS A 39 0.074 4.553 0.741 1.00 0.00 C ATOM 529 O HIS A 39 1.017 4.668 1.526 1.00 0.00 O ATOM 530 CB HIS A 39 -2.141 5.459 1.662 1.00 0.00 C ATOM 531 CG HIS A 39 -2.713 4.060 1.657 1.00 0.00 C ATOM 532 ND1 HIS A 39 -2.164 2.834 1.945 1.00 0.00 N flip ATOM 533 CD2 HIS A 39 -4.060 3.828 1.440 1.00 0.00 C flip ATOM 534 CE1 HIS A 39 -3.155 1.861 1.917 1.00 0.00 C flip ATOM 535 NE2 HIS A 39 -4.278 2.514 1.613 1.00 0.00 N flip ATOM 0 H HIS A 39 -2.369 5.295 -0.914 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.482 6.585 0.910 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.777 5.691 2.663 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.937 6.170 1.440 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -4.801 4.569 1.179 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -3.041 0.803 2.102 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.191 2.069 1.523 1.00 0.00 H new ATOM 544 N LEU A 40 -0.078 3.497 -0.060 1.00 0.00 N ATOM 545 CA LEU A 40 0.884 2.383 -0.060 1.00 0.00 C ATOM 546 C LEU A 40 2.292 2.863 -0.454 1.00 0.00 C ATOM 547 O LEU A 40 3.290 2.302 -0.001 1.00 0.00 O ATOM 548 CB LEU A 40 0.419 1.296 -1.037 1.00 0.00 C ATOM 549 CG LEU A 40 1.247 0.024 -0.838 1.00 0.00 C ATOM 550 CD1 LEU A 40 0.707 -0.761 0.360 1.00 0.00 C ATOM 551 CD2 LEU A 40 1.155 -0.842 -2.098 1.00 0.00 C ATOM 0 H LEU A 40 -0.852 3.386 -0.715 1.00 0.00 H new ATOM 0 HA LEU A 40 0.931 1.976 0.950 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.638 1.081 -0.878 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.521 1.650 -2.063 1.00 0.00 H new ATOM 0 HG LEU A 40 2.287 0.294 -0.653 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.299 -1.666 0.499 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.770 -0.145 1.257 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.333 -1.032 0.179 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.744 -1.749 -1.960 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.114 -1.109 -2.281 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.542 -0.285 -2.951 1.00 0.00 H new ATOM 563 N GLN A 41 2.356 3.897 -1.297 1.00 0.00 N ATOM 564 CA GLN A 41 3.639 4.444 -1.745 1.00 0.00 C ATOM 565 C GLN A 41 4.368 5.135 -0.589 1.00 0.00 C ATOM 566 O GLN A 41 5.597 5.090 -0.507 1.00 0.00 O ATOM 567 CB GLN A 41 3.413 5.451 -2.882 1.00 0.00 C ATOM 568 CG GLN A 41 4.665 5.534 -3.761 1.00 0.00 C ATOM 569 CD GLN A 41 4.528 6.686 -4.753 1.00 0.00 C ATOM 570 OE1 GLN A 41 3.618 6.687 -5.582 1.00 0.00 O ATOM 571 NE2 GLN A 41 5.385 7.671 -4.718 1.00 0.00 N ATOM 0 H GLN A 41 1.538 4.370 -1.681 1.00 0.00 H new ATOM 0 HA GLN A 41 4.254 3.619 -2.105 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.556 5.148 -3.483 1.00 0.00 H new ATOM 0 HB3 GLN A 41 3.182 6.433 -2.469 1.00 0.00 H new ATOM 0 HG2 GLN A 41 5.548 5.682 -3.139 1.00 0.00 H new ATOM 0 HG3 GLN A 41 4.806 4.596 -4.297 1.00 0.00 H new ATOM 0 HE21 GLN A 41 6.138 7.668 -4.030 1.00 0.00 H new ATOM 0 HE22 GLN A 41 5.301 8.444 -5.379 1.00 0.00 H new ATOM 580 N ARG A 42 3.600 5.776 0.293 1.00 0.00 N ATOM 581 CA ARG A 42 4.171 6.487 1.438 1.00 0.00 C ATOM 582 C ARG A 42 4.715 5.517 2.490 1.00 0.00 C ATOM 583 O ARG A 42 5.663 5.846 3.205 1.00 0.00 O ATOM 584 CB ARG A 42 3.106 7.387 2.075 1.00 0.00 C ATOM 585 CG ARG A 42 2.804 8.589 1.158 1.00 0.00 C ATOM 586 CD ARG A 42 3.486 9.855 1.691 1.00 0.00 C ATOM 587 NE ARG A 42 2.740 10.390 2.835 1.00 0.00 N ATOM 588 CZ ARG A 42 1.620 11.125 2.695 1.00 0.00 C ATOM 589 NH1 ARG A 42 1.119 11.415 1.511 1.00 0.00 N ATOM 590 NH2 ARG A 42 1.015 11.564 3.765 1.00 0.00 N ATOM 0 H ARG A 42 2.582 5.818 0.237 1.00 0.00 H new ATOM 0 HA ARG A 42 5.001 7.092 1.073 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.194 6.816 2.249 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.452 7.740 3.047 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.153 8.379 0.147 1.00 0.00 H new ATOM 0 HG3 ARG A 42 1.727 8.747 1.098 1.00 0.00 H new ATOM 0 HD2 ARG A 42 4.509 9.627 1.989 1.00 0.00 H new ATOM 0 HD3 ARG A 42 3.544 10.605 0.902 1.00 0.00 H new ATOM 0 HE ARG A 42 3.084 10.197 3.776 1.00 0.00 H new ATOM 0 HH11 ARG A 42 1.581 11.080 0.666 1.00 0.00 H new ATOM 0 HH12 ARG A 42 0.269 11.974 1.440 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.392 11.349 4.688 1.00 0.00 H new ATOM 0 HH22 ARG A 42 0.166 12.122 3.678 1.00 0.00 H new ATOM 604 N GLN A 43 4.110 4.327 2.586 1.00 0.00 N ATOM 605 CA GLN A 43 4.548 3.328 3.565 1.00 0.00 C ATOM 606 C GLN A 43 5.827 2.621 3.107 1.00 0.00 C ATOM 607 O GLN A 43 6.637 2.203 3.939 1.00 0.00 O ATOM 608 CB GLN A 43 3.443 2.292 3.787 1.00 0.00 C ATOM 609 CG GLN A 43 2.241 2.961 4.461 1.00 0.00 C ATOM 610 CD GLN A 43 1.433 1.930 5.240 1.00 0.00 C ATOM 611 OE1 GLN A 43 1.368 1.991 6.468 1.00 0.00 O ATOM 612 NE2 GLN A 43 0.808 0.981 4.598 1.00 0.00 N ATOM 0 H GLN A 43 3.325 4.035 2.004 1.00 0.00 H new ATOM 0 HA GLN A 43 4.759 3.847 4.500 1.00 0.00 H new ATOM 0 HB2 GLN A 43 3.143 1.856 2.834 1.00 0.00 H new ATOM 0 HB3 GLN A 43 3.814 1.477 4.408 1.00 0.00 H new ATOM 0 HG2 GLN A 43 2.583 3.748 5.133 1.00 0.00 H new ATOM 0 HG3 GLN A 43 1.610 3.435 3.709 1.00 0.00 H new ATOM 0 HE21 GLN A 43 0.863 0.932 3.581 1.00 0.00 H new ATOM 0 HE22 GLN A 43 0.265 0.289 5.114 1.00 0.00 H new