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 -119:sc= -0.132 USER MOD Set 1.2: A 34 CYS SG : rot 180:sc= 0.109 USER MOD Set 1.3: A 36 SER OG : rot 92:sc= 1.44 USER MOD Set 2.1: A 18 CYS SG : rot 141:sc= 1.27 USER MOD Set 2.2: A 21 CYS SG : rot -46:sc= -0.803 USER MOD Set 2.3: A 39 CYS SG : rot -129:sc= -0.826! USER MOD Set 2.4: A 42 HIS : no HE2:sc= -1.16 K(o=-1.5,f=-16!) USER MOD Single : A 16 ASN : amide:sc= 1.14 K(o=1.1,f=-0.073) USER MOD Single : A 20 SER OG : rot -150:sc= -0.0682 USER MOD Single : A 22 ASN : amide:sc= -0.0147 X(o=-0.015,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+ -156:sc= 0.49 (180deg=0.249) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 197 N ASN A 16 -6.145 -1.217 0.992 1.00 0.00 N ATOM 198 CA ASN A 16 -5.770 -2.591 1.305 1.00 0.00 C ATOM 199 C ASN A 16 -5.110 -3.262 0.104 1.00 0.00 C ATOM 200 O ASN A 16 -5.756 -4.000 -0.640 1.00 0.00 O ATOM 201 CB ASN A 16 -7.000 -3.391 1.738 1.00 0.00 C ATOM 202 CG ASN A 16 -8.263 -2.937 1.032 1.00 0.00 C ATOM 203 OD1 ASN A 16 -9.209 -2.470 1.667 1.00 0.00 O ATOM 204 ND2 ASN A 16 -8.284 -3.072 -0.289 1.00 0.00 N ATOM 0 HA ASN A 16 -5.053 -2.568 2.125 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.833 -4.448 1.533 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.134 -3.292 2.815 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -9.107 -2.783 -0.818 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.477 -3.464 -0.774 1.00 0.00 H new ATOM 211 N ARG A 17 -3.819 -3.001 -0.078 1.00 0.00 N ATOM 212 CA ARG A 17 -3.072 -3.579 -1.188 1.00 0.00 C ATOM 213 C ARG A 17 -1.571 -3.380 -0.995 1.00 0.00 C ATOM 214 O ARG A 17 -1.142 -2.521 -0.225 1.00 0.00 O ATOM 215 CB ARG A 17 -3.515 -2.951 -2.511 1.00 0.00 C ATOM 216 CG ARG A 17 -4.677 -3.676 -3.170 1.00 0.00 C ATOM 217 CD ARG A 17 -4.843 -3.257 -4.622 1.00 0.00 C ATOM 218 NE ARG A 17 -6.216 -3.430 -5.089 1.00 0.00 N ATOM 219 CZ ARG A 17 -6.743 -2.740 -6.093 1.00 0.00 C ATOM 220 NH1 ARG A 17 -6.016 -1.835 -6.734 1.00 0.00 N ATOM 221 NH2 ARG A 17 -8.000 -2.954 -6.459 1.00 0.00 N ATOM 0 H ARG A 17 -3.269 -2.393 0.529 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.279 -4.649 -1.215 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.798 -1.913 -2.334 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.669 -2.938 -3.198 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.513 -4.752 -3.117 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.596 -3.466 -2.622 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.551 -2.213 -4.733 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.171 -3.844 -5.248 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.802 -4.119 -4.618 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.049 -1.668 -6.456 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.424 -1.306 -7.505 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.563 -3.649 -5.969 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.404 -2.423 -7.231 1.00 0.00 H new ATOM 235 N CYS A 18 -0.778 -4.180 -1.700 1.00 0.00 N ATOM 236 CA CYS A 18 0.674 -4.093 -1.606 1.00 0.00 C ATOM 237 C CYS A 18 1.229 -3.125 -2.647 1.00 0.00 C ATOM 238 O CYS A 18 0.844 -3.165 -3.816 1.00 0.00 O ATOM 239 CB CYS A 18 1.302 -5.476 -1.794 1.00 0.00 C ATOM 240 SG CYS A 18 3.101 -5.520 -1.514 1.00 0.00 S ATOM 0 H CYS A 18 -1.117 -4.896 -2.343 1.00 0.00 H new ATOM 0 HA CYS A 18 0.927 -3.718 -0.614 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.822 -6.177 -1.112 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.094 -5.823 -2.806 1.00 0.00 H new ATOM 0 HG CYS A 18 3.416 -6.614 -0.887 1.00 0.00 H new ATOM 245 N PHE A 19 2.137 -2.257 -2.215 1.00 0.00 N ATOM 246 CA PHE A 19 2.745 -1.278 -3.108 1.00 0.00 C ATOM 247 C PHE A 19 3.893 -1.901 -3.898 1.00 0.00 C ATOM 248 O PHE A 19 4.785 -1.200 -4.375 1.00 0.00 O ATOM 249 CB PHE A 19 3.254 -0.075 -2.311 1.00 0.00 C ATOM 250 CG PHE A 19 3.670 1.083 -3.173 1.00 0.00 C ATOM 251 CD1 PHE A 19 2.721 1.933 -3.718 1.00 0.00 C ATOM 252 CD2 PHE A 19 5.009 1.322 -3.437 1.00 0.00 C ATOM 253 CE1 PHE A 19 3.101 2.999 -4.512 1.00 0.00 C ATOM 254 CE2 PHE A 19 5.394 2.386 -4.230 1.00 0.00 C ATOM 255 CZ PHE A 19 4.439 3.226 -4.767 1.00 0.00 C ATOM 0 H PHE A 19 2.468 -2.211 -1.251 1.00 0.00 H new ATOM 0 HA PHE A 19 1.983 -0.943 -3.811 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.472 0.254 -1.627 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.102 -0.386 -1.701 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.673 1.761 -3.520 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.760 0.669 -3.018 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.352 3.654 -4.932 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.441 2.560 -4.430 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.738 4.059 -5.386 1.00 0.00 H new ATOM 265 N SER A 20 3.862 -3.223 -4.030 1.00 0.00 N ATOM 266 CA SER A 20 4.902 -3.943 -4.757 1.00 0.00 C ATOM 267 C SER A 20 4.290 -4.979 -5.696 1.00 0.00 C ATOM 268 O SER A 20 4.708 -5.116 -6.846 1.00 0.00 O ATOM 269 CB SER A 20 5.858 -4.627 -3.779 1.00 0.00 C ATOM 270 OG SER A 20 6.925 -3.765 -3.422 1.00 0.00 O ATOM 0 H SER A 20 3.129 -3.817 -3.643 1.00 0.00 H new ATOM 0 HA SER A 20 5.460 -3.221 -5.354 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.314 -4.927 -2.884 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.256 -5.536 -4.230 1.00 0.00 H new ATOM 0 HG SER A 20 7.723 -4.298 -3.222 1.00 0.00 H new ATOM 276 N CYS A 21 3.296 -5.706 -5.197 1.00 0.00 N ATOM 277 CA CYS A 21 2.625 -6.731 -5.988 1.00 0.00 C ATOM 278 C CYS A 21 1.149 -6.393 -6.176 1.00 0.00 C ATOM 279 O CYS A 21 0.433 -7.078 -6.904 1.00 0.00 O ATOM 280 CB CYS A 21 2.766 -8.098 -5.315 1.00 0.00 C ATOM 281 SG CYS A 21 2.341 -8.102 -3.544 1.00 0.00 S ATOM 0 H CYS A 21 2.937 -5.604 -4.248 1.00 0.00 H new ATOM 0 HA CYS A 21 3.099 -6.766 -6.969 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.127 -8.814 -5.833 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.793 -8.445 -5.432 1.00 0.00 H new ATOM 0 HG CYS A 21 2.908 -7.089 -2.959 1.00 0.00 H new ATOM 286 N ASN A 22 0.702 -5.331 -5.513 1.00 0.00 N ATOM 287 CA ASN A 22 -0.689 -4.902 -5.606 1.00 0.00 C ATOM 288 C ASN A 22 -1.624 -5.959 -5.026 1.00 0.00 C ATOM 289 O ASN A 22 -2.797 -6.034 -5.391 1.00 0.00 O ATOM 290 CB ASN A 22 -1.061 -4.621 -7.064 1.00 0.00 C ATOM 291 CG ASN A 22 -0.828 -3.174 -7.451 1.00 0.00 C ATOM 292 OD1 ASN A 22 0.055 -2.868 -8.252 1.00 0.00 O ATOM 293 ND2 ASN A 22 -1.623 -2.274 -6.882 1.00 0.00 N ATOM 0 H ASN A 22 1.282 -4.752 -4.906 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.801 -3.986 -5.026 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.475 -5.268 -7.717 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -2.109 -4.873 -7.224 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.514 -1.284 -7.104 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -2.342 -2.573 -6.223 1.00 0.00 H new ATOM 300 N LYS A 23 -1.097 -6.773 -4.118 1.00 0.00 N ATOM 301 CA LYS A 23 -1.883 -7.825 -3.484 1.00 0.00 C ATOM 302 C LYS A 23 -2.687 -7.271 -2.312 1.00 0.00 C ATOM 303 O LYS A 23 -2.123 -6.866 -1.295 1.00 0.00 O ATOM 304 CB LYS A 23 -0.969 -8.953 -3.002 1.00 0.00 C ATOM 305 CG LYS A 23 -1.580 -9.803 -1.901 1.00 0.00 C ATOM 306 CD LYS A 23 -0.780 -11.073 -1.668 1.00 0.00 C ATOM 307 CE LYS A 23 0.272 -10.879 -0.587 1.00 0.00 C ATOM 308 NZ LYS A 23 0.825 -12.177 -0.111 1.00 0.00 N ATOM 0 H LYS A 23 -0.128 -6.724 -3.804 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.578 -8.221 -4.224 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.720 -9.594 -3.848 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.035 -8.523 -2.641 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.625 -9.226 -0.977 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.605 -10.061 -2.166 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.453 -11.881 -1.381 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.297 -11.376 -2.597 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.081 -10.260 -0.975 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.166 -10.341 0.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.538 -12.001 0.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.057 -12.758 0.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.266 -12.680 -0.908 1.00 0.00 H new ATOM 322 N LYS A 24 -4.008 -7.259 -2.459 1.00 0.00 N ATOM 323 CA LYS A 24 -4.890 -6.758 -1.412 1.00 0.00 C ATOM 324 C LYS A 24 -4.431 -7.236 -0.039 1.00 0.00 C ATOM 325 O LYS A 24 -4.471 -8.430 0.259 1.00 0.00 O ATOM 326 CB LYS A 24 -6.329 -7.214 -1.668 1.00 0.00 C ATOM 327 CG LYS A 24 -6.534 -8.708 -1.492 1.00 0.00 C ATOM 328 CD LYS A 24 -7.849 -9.166 -2.099 1.00 0.00 C ATOM 329 CE LYS A 24 -8.205 -10.578 -1.659 1.00 0.00 C ATOM 330 NZ LYS A 24 -9.332 -11.139 -2.454 1.00 0.00 N ATOM 0 H LYS A 24 -4.491 -7.591 -3.294 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.851 -5.669 -1.429 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.996 -6.682 -0.990 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.615 -6.933 -2.682 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.710 -9.247 -1.959 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.516 -8.956 -0.431 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.644 -8.481 -1.805 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.781 -9.129 -3.186 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.332 -11.222 -1.763 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.473 -10.572 -0.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.544 -12.102 -2.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.173 -10.539 -2.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.067 -11.168 -3.459 1.00 0.00 H new ATOM 344 N VAL A 25 -3.996 -6.297 0.795 1.00 0.00 N ATOM 345 CA VAL A 25 -3.532 -6.623 2.139 1.00 0.00 C ATOM 346 C VAL A 25 -4.612 -6.340 3.177 1.00 0.00 C ATOM 347 O VAL A 25 -4.317 -6.127 4.352 1.00 0.00 O ATOM 348 CB VAL A 25 -2.264 -5.827 2.503 1.00 0.00 C ATOM 349 CG1 VAL A 25 -1.100 -6.242 1.616 1.00 0.00 C ATOM 350 CG2 VAL A 25 -2.524 -4.332 2.392 1.00 0.00 C ATOM 0 H VAL A 25 -3.955 -5.304 0.564 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.298 -7.688 2.144 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.999 -6.051 3.536 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.213 -5.669 1.888 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.901 -7.305 1.751 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -1.351 -6.049 0.573 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.618 -3.785 2.653 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.814 -4.088 1.370 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.327 -4.051 3.074 1.00 0.00 H new ATOM 360 N GLY A 26 -5.866 -6.339 2.734 1.00 0.00 N ATOM 361 CA GLY A 26 -6.972 -6.082 3.638 1.00 0.00 C ATOM 362 C GLY A 26 -6.617 -5.077 4.716 1.00 0.00 C ATOM 363 O GLY A 26 -5.938 -4.085 4.452 1.00 0.00 O ATOM 0 H GLY A 26 -6.135 -6.512 1.765 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.825 -5.713 3.068 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.281 -7.017 4.105 1.00 0.00 H new ATOM 367 N VAL A 27 -7.079 -5.333 5.936 1.00 0.00 N ATOM 368 CA VAL A 27 -6.808 -4.443 7.059 1.00 0.00 C ATOM 369 C VAL A 27 -5.695 -4.996 7.941 1.00 0.00 C ATOM 370 O VAL A 27 -5.637 -4.710 9.137 1.00 0.00 O ATOM 371 CB VAL A 27 -8.067 -4.223 7.917 1.00 0.00 C ATOM 372 CG1 VAL A 27 -9.195 -3.647 7.074 1.00 0.00 C ATOM 373 CG2 VAL A 27 -8.496 -5.524 8.578 1.00 0.00 C ATOM 0 H VAL A 27 -7.643 -6.150 6.172 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.494 -3.488 6.638 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.829 -3.505 8.702 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -10.076 -3.499 7.698 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.883 -2.691 6.653 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.435 -4.338 6.266 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.387 -5.349 9.180 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.716 -6.266 7.811 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.692 -5.890 9.217 1.00 0.00 H new ATOM 383 N MET A 28 -4.812 -5.790 7.344 1.00 0.00 N ATOM 384 CA MET A 28 -3.699 -6.382 8.076 1.00 0.00 C ATOM 385 C MET A 28 -2.388 -6.195 7.318 1.00 0.00 C ATOM 386 O MET A 28 -1.483 -7.023 7.409 1.00 0.00 O ATOM 387 CB MET A 28 -3.953 -7.871 8.317 1.00 0.00 C ATOM 388 CG MET A 28 -5.182 -8.148 9.168 1.00 0.00 C ATOM 389 SD MET A 28 -5.189 -9.815 9.856 1.00 0.00 S ATOM 390 CE MET A 28 -5.963 -9.522 11.445 1.00 0.00 C ATOM 0 H MET A 28 -4.846 -6.038 6.355 1.00 0.00 H new ATOM 0 HA MET A 28 -3.619 -5.874 9.037 1.00 0.00 H new ATOM 0 HB2 MET A 28 -4.066 -8.372 7.356 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.079 -8.306 8.802 1.00 0.00 H new ATOM 0 HG2 MET A 28 -5.227 -7.423 9.981 1.00 0.00 H new ATOM 0 HG3 MET A 28 -6.078 -8.005 8.563 1.00 0.00 H new ATOM 0 HE1 MET A 28 -6.039 -10.462 11.992 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.361 -8.816 12.018 1.00 0.00 H new ATOM 0 HE3 MET A 28 -6.960 -9.109 11.293 1.00 0.00 H new ATOM 400 N GLY A 29 -2.294 -5.100 6.569 1.00 0.00 N ATOM 401 CA GLY A 29 -1.091 -4.824 5.806 1.00 0.00 C ATOM 402 C GLY A 29 -0.043 -4.093 6.621 1.00 0.00 C ATOM 403 O GLY A 29 -0.297 -3.692 7.757 1.00 0.00 O ATOM 0 H GLY A 29 -3.030 -4.399 6.477 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.673 -5.762 5.440 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.348 -4.227 4.931 1.00 0.00 H new ATOM 407 N PHE A 30 1.140 -3.919 6.040 1.00 0.00 N ATOM 408 CA PHE A 30 2.232 -3.233 6.721 1.00 0.00 C ATOM 409 C PHE A 30 2.466 -1.851 6.119 1.00 0.00 C ATOM 410 O PHE A 30 3.052 -1.720 5.043 1.00 0.00 O ATOM 411 CB PHE A 30 3.515 -4.063 6.636 1.00 0.00 C ATOM 412 CG PHE A 30 3.599 -5.145 7.675 1.00 0.00 C ATOM 413 CD1 PHE A 30 3.077 -6.404 7.426 1.00 0.00 C ATOM 414 CD2 PHE A 30 4.200 -4.903 8.900 1.00 0.00 C ATOM 415 CE1 PHE A 30 3.153 -7.402 8.379 1.00 0.00 C ATOM 416 CE2 PHE A 30 4.279 -5.897 9.856 1.00 0.00 C ATOM 417 CZ PHE A 30 3.754 -7.148 9.596 1.00 0.00 C ATOM 0 H PHE A 30 1.367 -4.243 5.100 1.00 0.00 H new ATOM 0 HA PHE A 30 1.955 -3.111 7.768 1.00 0.00 H new ATOM 0 HB2 PHE A 30 3.581 -4.515 5.646 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.374 -3.401 6.742 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.605 -6.608 6.476 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.611 -3.927 9.110 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.743 -8.379 8.172 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.751 -5.696 10.806 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.813 -7.926 10.343 1.00 0.00 H new ATOM 427 N LYS A 31 2.004 -0.821 6.819 1.00 0.00 N ATOM 428 CA LYS A 31 2.162 0.553 6.356 1.00 0.00 C ATOM 429 C LYS A 31 3.506 1.124 6.798 1.00 0.00 C ATOM 430 O LYS A 31 3.814 1.162 7.989 1.00 0.00 O ATOM 431 CB LYS A 31 1.024 1.426 6.888 1.00 0.00 C ATOM 432 CG LYS A 31 1.068 2.857 6.381 1.00 0.00 C ATOM 433 CD LYS A 31 0.400 3.814 7.355 1.00 0.00 C ATOM 434 CE LYS A 31 1.001 5.209 7.265 1.00 0.00 C ATOM 435 NZ LYS A 31 2.310 5.295 7.969 1.00 0.00 N ATOM 0 H LYS A 31 1.516 -0.912 7.710 1.00 0.00 H new ATOM 0 HA LYS A 31 2.129 0.550 5.266 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.071 0.978 6.605 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.062 1.434 7.977 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.104 3.158 6.227 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.571 2.916 5.413 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.668 3.862 7.144 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.508 3.435 8.371 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.133 5.481 6.218 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.308 5.931 7.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 2.493 6.282 8.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.286 4.698 8.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.067 4.965 7.336 1.00 0.00 H new ATOM 449 N CYS A 32 4.301 1.570 5.831 1.00 0.00 N ATOM 450 CA CYS A 32 5.610 2.141 6.119 1.00 0.00 C ATOM 451 C CYS A 32 5.491 3.617 6.489 1.00 0.00 C ATOM 452 O CYS A 32 4.523 4.284 6.123 1.00 0.00 O ATOM 453 CB CYS A 32 6.538 1.979 4.913 1.00 0.00 C ATOM 454 SG CYS A 32 8.139 2.830 5.087 1.00 0.00 S ATOM 0 H CYS A 32 4.060 1.547 4.840 1.00 0.00 H new ATOM 0 HA CYS A 32 6.033 1.605 6.969 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.719 0.917 4.748 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.032 2.358 4.025 1.00 0.00 H new ATOM 0 HG CYS A 32 8.261 3.722 4.149 1.00 0.00 H new ATOM 459 N LYS A 33 6.482 4.121 7.217 1.00 0.00 N ATOM 460 CA LYS A 33 6.490 5.517 7.635 1.00 0.00 C ATOM 461 C LYS A 33 6.280 6.444 6.442 1.00 0.00 C ATOM 462 O LYS A 33 5.748 7.546 6.585 1.00 0.00 O ATOM 463 CB LYS A 33 7.812 5.855 8.330 1.00 0.00 C ATOM 464 CG LYS A 33 7.853 5.441 9.791 1.00 0.00 C ATOM 465 CD LYS A 33 7.249 6.507 10.690 1.00 0.00 C ATOM 466 CE LYS A 33 5.729 6.467 10.656 1.00 0.00 C ATOM 467 NZ LYS A 33 5.133 6.929 11.941 1.00 0.00 N ATOM 0 H LYS A 33 7.290 3.583 7.530 1.00 0.00 H new ATOM 0 HA LYS A 33 5.669 5.665 8.336 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.628 5.365 7.799 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.986 6.929 8.260 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.310 4.505 9.920 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.885 5.255 10.089 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.595 6.361 11.713 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.596 7.491 10.374 1.00 0.00 H new ATOM 0 HE2 LYS A 33 5.367 7.095 9.842 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.397 5.450 10.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.096 6.887 11.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.458 6.315 12.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.429 7.908 12.129 1.00 0.00 H new ATOM 481 N CYS A 34 6.700 5.992 5.266 1.00 0.00 N ATOM 482 CA CYS A 34 6.557 6.779 4.047 1.00 0.00 C ATOM 483 C CYS A 34 5.085 7.015 3.721 1.00 0.00 C ATOM 484 O CYS A 34 4.713 8.069 3.207 1.00 0.00 O ATOM 485 CB CYS A 34 7.244 6.074 2.876 1.00 0.00 C ATOM 486 SG CYS A 34 6.514 4.462 2.447 1.00 0.00 S ATOM 0 H CYS A 34 7.143 5.083 5.131 1.00 0.00 H new ATOM 0 HA CYS A 34 7.034 7.745 4.210 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.204 6.723 2.001 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.297 5.931 3.119 1.00 0.00 H new ATOM 0 HG CYS A 34 7.161 3.945 1.445 1.00 0.00 H new ATOM 491 N GLY A 35 4.252 6.024 4.025 1.00 0.00 N ATOM 492 CA GLY A 35 2.830 6.143 3.758 1.00 0.00 C ATOM 493 C GLY A 35 2.360 5.182 2.683 1.00 0.00 C ATOM 494 O GLY A 35 1.402 5.465 1.965 1.00 0.00 O ATOM 0 H GLY A 35 4.536 5.142 4.451 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.274 5.956 4.677 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.605 7.165 3.452 1.00 0.00 H new ATOM 498 N SER A 36 3.038 4.044 2.571 1.00 0.00 N ATOM 499 CA SER A 36 2.688 3.041 1.573 1.00 0.00 C ATOM 500 C SER A 36 2.270 1.734 2.239 1.00 0.00 C ATOM 501 O SER A 36 2.754 1.390 3.318 1.00 0.00 O ATOM 502 CB SER A 36 3.869 2.792 0.633 1.00 0.00 C ATOM 503 OG SER A 36 4.465 4.013 0.229 1.00 0.00 O ATOM 0 H SER A 36 3.833 3.794 3.159 1.00 0.00 H new ATOM 0 HA SER A 36 1.845 3.419 0.994 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.611 2.169 1.133 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.530 2.241 -0.244 1.00 0.00 H new ATOM 0 HG SER A 36 5.197 4.238 0.841 1.00 0.00 H new ATOM 509 N THR A 37 1.366 1.007 1.589 1.00 0.00 N ATOM 510 CA THR A 37 0.881 -0.261 2.117 1.00 0.00 C ATOM 511 C THR A 37 1.573 -1.439 1.441 1.00 0.00 C ATOM 512 O THR A 37 1.798 -1.429 0.231 1.00 0.00 O ATOM 513 CB THR A 37 -0.642 -0.401 1.933 1.00 0.00 C ATOM 514 OG1 THR A 37 -1.299 0.796 2.363 1.00 0.00 O ATOM 515 CG2 THR A 37 -1.175 -1.589 2.719 1.00 0.00 C ATOM 0 H THR A 37 0.955 1.276 0.695 1.00 0.00 H new ATOM 0 HA THR A 37 1.113 -0.269 3.182 1.00 0.00 H new ATOM 0 HB THR A 37 -0.845 -0.566 0.875 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.267 0.700 2.241 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.252 -1.668 2.574 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.694 -2.502 2.369 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.961 -1.450 3.779 1.00 0.00 H new ATOM 523 N PHE A 38 1.909 -2.455 2.230 1.00 0.00 N ATOM 524 CA PHE A 38 2.576 -3.641 1.707 1.00 0.00 C ATOM 525 C PHE A 38 1.971 -4.911 2.298 1.00 0.00 C ATOM 526 O PHE A 38 1.236 -4.861 3.285 1.00 0.00 O ATOM 527 CB PHE A 38 4.074 -3.586 2.014 1.00 0.00 C ATOM 528 CG PHE A 38 4.721 -2.291 1.615 1.00 0.00 C ATOM 529 CD1 PHE A 38 5.094 -2.063 0.300 1.00 0.00 C ATOM 530 CD2 PHE A 38 4.957 -1.300 2.555 1.00 0.00 C ATOM 531 CE1 PHE A 38 5.689 -0.872 -0.071 1.00 0.00 C ATOM 532 CE2 PHE A 38 5.551 -0.107 2.190 1.00 0.00 C ATOM 533 CZ PHE A 38 5.918 0.107 0.876 1.00 0.00 C ATOM 0 H PHE A 38 1.730 -2.480 3.234 1.00 0.00 H new ATOM 0 HA PHE A 38 2.433 -3.661 0.627 1.00 0.00 H new ATOM 0 HB2 PHE A 38 4.224 -3.744 3.082 1.00 0.00 H new ATOM 0 HB3 PHE A 38 4.573 -4.406 1.498 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.918 -2.825 -0.444 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.673 -1.462 3.584 1.00 0.00 H new ATOM 0 HE1 PHE A 38 5.974 -0.707 -1.099 1.00 0.00 H new ATOM 0 HE2 PHE A 38 5.728 0.658 2.932 1.00 0.00 H new ATOM 0 HZ PHE A 38 6.383 1.038 0.589 1.00 0.00 H new ATOM 543 N CYS A 39 2.284 -6.048 1.687 1.00 0.00 N ATOM 544 CA CYS A 39 1.771 -7.332 2.150 1.00 0.00 C ATOM 545 C CYS A 39 2.774 -8.017 3.074 1.00 0.00 C ATOM 546 O CYS A 39 2.874 -9.243 3.099 1.00 0.00 O ATOM 547 CB CYS A 39 1.456 -8.239 0.959 1.00 0.00 C ATOM 548 SG CYS A 39 2.930 -8.843 0.075 1.00 0.00 S ATOM 0 H CYS A 39 2.891 -6.107 0.869 1.00 0.00 H new ATOM 0 HA CYS A 39 0.854 -7.148 2.710 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.880 -9.095 1.310 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.823 -7.694 0.258 1.00 0.00 H new ATOM 0 HG CYS A 39 2.794 -8.619 -1.198 1.00 0.00 H new ATOM 553 N GLY A 40 3.515 -7.215 3.833 1.00 0.00 N ATOM 554 CA GLY A 40 4.499 -7.761 4.749 1.00 0.00 C ATOM 555 C GLY A 40 5.789 -8.145 4.051 1.00 0.00 C ATOM 556 O GLY A 40 6.876 -7.768 4.489 1.00 0.00 O ATOM 0 H GLY A 40 3.451 -6.197 3.830 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.714 -7.028 5.526 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.083 -8.638 5.245 1.00 0.00 H new ATOM 560 N SER A 41 5.670 -8.898 2.962 1.00 0.00 N ATOM 561 CA SER A 41 6.836 -9.338 2.205 1.00 0.00 C ATOM 562 C SER A 41 7.533 -8.154 1.543 1.00 0.00 C ATOM 563 O SER A 41 8.734 -8.226 1.289 1.00 0.00 O ATOM 564 CB SER A 41 6.425 -10.361 1.144 1.00 0.00 C ATOM 565 OG SER A 41 5.853 -11.513 1.740 1.00 0.00 O ATOM 0 H SER A 41 4.778 -9.216 2.584 1.00 0.00 H new ATOM 0 HA SER A 41 7.534 -9.806 2.900 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.709 -9.910 0.457 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.296 -10.647 0.554 1.00 0.00 H new ATOM 0 HG SER A 41 5.597 -12.150 1.041 1.00 0.00 H new ATOM 571 N HIS A 42 6.772 -7.101 1.282 1.00 0.00 N ATOM 572 CA HIS A 42 7.327 -5.914 0.652 1.00 0.00 C ATOM 573 C HIS A 42 7.236 -4.731 1.618 1.00 0.00 C ATOM 574 O HIS A 42 7.293 -3.565 1.228 1.00 0.00 O ATOM 575 CB HIS A 42 6.642 -5.640 -0.688 1.00 0.00 C ATOM 576 CG HIS A 42 6.614 -6.828 -1.619 1.00 0.00 C ATOM 577 ND1 HIS A 42 5.475 -7.223 -2.297 1.00 0.00 N ATOM 578 CD2 HIS A 42 7.598 -7.703 -1.977 1.00 0.00 C ATOM 579 CE1 HIS A 42 5.770 -8.289 -3.027 1.00 0.00 C ATOM 580 NE2 HIS A 42 7.086 -8.585 -2.826 1.00 0.00 N ATOM 0 H HIS A 42 5.776 -7.045 1.495 1.00 0.00 H new ATOM 0 HA HIS A 42 8.382 -6.075 0.428 1.00 0.00 H new ATOM 0 HB2 HIS A 42 5.619 -5.314 -0.501 1.00 0.00 H new ATOM 0 HB3 HIS A 42 7.154 -4.815 -1.184 1.00 0.00 H new ATOM 0 HD1 HIS A 42 4.562 -6.770 -2.244 1.00 0.00 H new ATOM 0 HD2 HIS A 42 8.620 -7.681 -1.629 1.00 0.00 H new ATOM 0 HE1 HIS A 42 5.088 -8.828 -3.668 1.00 0.00 H new ATOM 588 N ARG A 43 7.092 -5.060 2.898 1.00 0.00 N ATOM 589 CA ARG A 43 6.990 -4.047 3.941 1.00 0.00 C ATOM 590 C ARG A 43 8.310 -3.300 4.105 1.00 0.00 C ATOM 591 O ARG A 43 8.345 -2.189 4.635 1.00 0.00 O ATOM 592 CB ARG A 43 6.587 -4.690 5.269 1.00 0.00 C ATOM 593 CG ARG A 43 7.703 -5.490 5.921 1.00 0.00 C ATOM 594 CD ARG A 43 7.177 -6.357 7.055 1.00 0.00 C ATOM 595 NE ARG A 43 8.213 -6.657 8.040 1.00 0.00 N ATOM 596 CZ ARG A 43 8.547 -5.834 9.028 1.00 0.00 C ATOM 597 NH1 ARG A 43 7.931 -4.668 9.161 1.00 0.00 N ATOM 598 NH2 ARG A 43 9.500 -6.178 9.885 1.00 0.00 N ATOM 0 H ARG A 43 7.043 -6.021 3.237 1.00 0.00 H new ATOM 0 HA ARG A 43 6.223 -3.332 3.644 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.261 -3.910 5.957 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.732 -5.345 5.101 1.00 0.00 H new ATOM 0 HG2 ARG A 43 8.185 -6.120 5.174 1.00 0.00 H new ATOM 0 HG3 ARG A 43 8.464 -4.810 6.304 1.00 0.00 H new ATOM 0 HD2 ARG A 43 6.347 -5.848 7.545 1.00 0.00 H new ATOM 0 HD3 ARG A 43 6.784 -7.288 6.647 1.00 0.00 H new ATOM 0 HE ARG A 43 8.707 -7.546 7.965 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.198 -4.400 8.504 1.00 0.00 H new ATOM 0 HH12 ARG A 43 8.190 -4.038 9.921 1.00 0.00 H new ATOM 0 HH21 ARG A 43 9.976 -7.074 9.785 1.00 0.00 H new ATOM 0 HH22 ARG A 43 9.756 -5.546 10.643 1.00 0.00 H new ATOM 612 N TYR A 44 9.394 -3.917 3.647 1.00 0.00 N ATOM 613 CA TYR A 44 10.717 -3.313 3.745 1.00 0.00 C ATOM 614 C TYR A 44 10.855 -2.143 2.775 1.00 0.00 C ATOM 615 O TYR A 44 10.206 -2.090 1.731 1.00 0.00 O ATOM 616 CB TYR A 44 11.799 -4.356 3.462 1.00 0.00 C ATOM 617 CG TYR A 44 11.610 -5.648 4.224 1.00 0.00 C ATOM 618 CD1 TYR A 44 10.839 -6.679 3.702 1.00 0.00 C ATOM 619 CD2 TYR A 44 12.201 -5.837 5.467 1.00 0.00 C ATOM 620 CE1 TYR A 44 10.662 -7.861 4.395 1.00 0.00 C ATOM 621 CE2 TYR A 44 12.031 -7.016 6.167 1.00 0.00 C ATOM 622 CZ TYR A 44 11.261 -8.025 5.627 1.00 0.00 C ATOM 623 OH TYR A 44 11.088 -9.200 6.321 1.00 0.00 O ATOM 0 H TYR A 44 9.382 -4.836 3.204 1.00 0.00 H new ATOM 0 HA TYR A 44 10.842 -2.936 4.760 1.00 0.00 H new ATOM 0 HB2 TYR A 44 11.812 -4.573 2.394 1.00 0.00 H new ATOM 0 HB3 TYR A 44 12.772 -3.935 3.714 1.00 0.00 H new ATOM 0 HD1 TYR A 44 10.370 -6.554 2.737 1.00 0.00 H new ATOM 0 HD2 TYR A 44 12.804 -5.049 5.893 1.00 0.00 H new ATOM 0 HE1 TYR A 44 10.058 -8.652 3.975 1.00 0.00 H new ATOM 0 HE2 TYR A 44 12.498 -7.147 7.132 1.00 0.00 H new ATOM 0 HH TYR A 44 11.577 -9.154 7.169 1.00 0.00 H new ATOM 633 N PRO A 45 11.723 -1.183 3.128 1.00 0.00 N ATOM 634 CA PRO A 45 11.969 0.003 2.303 1.00 0.00 C ATOM 635 C PRO A 45 12.712 -0.331 1.014 1.00 0.00 C ATOM 636 O PRO A 45 12.356 0.151 -0.060 1.00 0.00 O ATOM 637 CB PRO A 45 12.833 0.889 3.204 1.00 0.00 C ATOM 638 CG PRO A 45 13.506 -0.060 4.135 1.00 0.00 C ATOM 639 CD PRO A 45 12.530 -1.182 4.360 1.00 0.00 C ATOM 0 HA PRO A 45 11.041 0.475 1.981 1.00 0.00 H new ATOM 0 HB2 PRO A 45 13.560 1.456 2.622 1.00 0.00 H new ATOM 0 HB3 PRO A 45 12.226 1.613 3.747 1.00 0.00 H new ATOM 0 HG2 PRO A 45 14.437 -0.432 3.707 1.00 0.00 H new ATOM 0 HG3 PRO A 45 13.761 0.430 5.075 1.00 0.00 H new ATOM 0 HD2 PRO A 45 13.039 -2.134 4.508 1.00 0.00 H new ATOM 0 HD3 PRO A 45 11.915 -1.009 5.243 1.00 0.00 H new ATOM 647 N GLU A 46 13.746 -1.159 1.130 1.00 0.00 N ATOM 648 CA GLU A 46 14.539 -1.557 -0.027 1.00 0.00 C ATOM 649 C GLU A 46 13.672 -2.270 -1.061 1.00 0.00 C ATOM 650 O GLU A 46 14.005 -2.309 -2.246 1.00 0.00 O ATOM 651 CB GLU A 46 15.690 -2.467 0.404 1.00 0.00 C ATOM 652 CG GLU A 46 15.244 -3.862 0.810 1.00 0.00 C ATOM 653 CD GLU A 46 16.178 -4.502 1.819 1.00 0.00 C ATOM 654 OE1 GLU A 46 16.781 -3.761 2.622 1.00 0.00 O ATOM 655 OE2 GLU A 46 16.305 -5.744 1.805 1.00 0.00 O ATOM 0 H GLU A 46 14.054 -1.567 2.013 1.00 0.00 H new ATOM 0 HA GLU A 46 14.949 -0.655 -0.482 1.00 0.00 H new ATOM 0 HB2 GLU A 46 16.405 -2.547 -0.415 1.00 0.00 H new ATOM 0 HB3 GLU A 46 16.214 -2.004 1.240 1.00 0.00 H new ATOM 0 HG2 GLU A 46 14.240 -3.810 1.231 1.00 0.00 H new ATOM 0 HG3 GLU A 46 15.185 -4.493 -0.077 1.00 0.00 H new ATOM 662 N LYS A 47 12.559 -2.833 -0.605 1.00 0.00 N ATOM 663 CA LYS A 47 11.642 -3.544 -1.488 1.00 0.00 C ATOM 664 C LYS A 47 10.853 -2.568 -2.354 1.00 0.00 C ATOM 665 O LYS A 47 10.567 -2.883 -3.508 1.00 0.00 O ATOM 666 CB LYS A 47 10.681 -4.409 -0.670 1.00 0.00 C ATOM 667 CG LYS A 47 11.355 -5.581 0.022 1.00 0.00 C ATOM 668 CD LYS A 47 11.338 -6.827 -0.848 1.00 0.00 C ATOM 669 CE LYS A 47 12.620 -6.962 -1.654 1.00 0.00 C ATOM 670 NZ LYS A 47 12.389 -7.652 -2.954 1.00 0.00 N ATOM 0 H LYS A 47 12.269 -2.811 0.373 1.00 0.00 H new ATOM 0 HA LYS A 47 12.232 -4.186 -2.142 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.194 -3.786 0.080 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.898 -4.787 -1.327 1.00 0.00 H new ATOM 0 HG2 LYS A 47 12.385 -5.319 0.263 1.00 0.00 H new ATOM 0 HG3 LYS A 47 10.849 -5.788 0.965 1.00 0.00 H new ATOM 0 HD2 LYS A 47 11.207 -7.708 -0.220 1.00 0.00 H new ATOM 0 HD3 LYS A 47 10.484 -6.788 -1.524 1.00 0.00 H new ATOM 0 HE2 LYS A 47 13.039 -5.973 -1.838 1.00 0.00 H new ATOM 0 HE3 LYS A 47 13.357 -7.518 -1.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 13.287 -7.724 -3.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 12.013 -8.606 -2.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 11.705 -7.109 -3.519 1.00 0.00 H new