USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=15 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= 0.501 USER MOD Set 1.2: A 34 CYS SG : rot -84:sc= 0.233 USER MOD Set 1.3: A 36 SER OG : rot 95:sc= 1.4 USER MOD Set 2.1: A 18 CYS SG : rot 140:sc= 1.27 USER MOD Set 2.2: A 21 CYS SG : rot -41:sc= -1.62 USER MOD Set 2.3: A 23 LYS NZ :NH3+ 142:sc= 0.593 (180deg=0) USER MOD Set 2.4: A 39 CYS SG : rot -128:sc= -0.832 USER MOD Set 2.5: A 42 HIS : no HE2:sc= -0.689 K(o=-1.3,f=-16!) USER MOD Single : A 16 ASN : amide:sc= 0.445 K(o=0.44,f=-0.14) USER MOD Single : A 20 SER OG : rot -140:sc= -0.171 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl -158:sc= -0.085 (180deg=-0.5) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 157:sc= -0.0715 (180deg=-0.404) 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+ 137:sc= -0.336 (180deg=-1.56!) USER MOD ----------------------------------------------------------------- ATOM 197 N ASN A 16 -6.029 -1.156 1.034 1.00 0.00 N ATOM 198 CA ASN A 16 -5.675 -2.530 1.371 1.00 0.00 C ATOM 199 C ASN A 16 -5.053 -3.241 0.173 1.00 0.00 C ATOM 200 O ASN A 16 -5.725 -3.994 -0.532 1.00 0.00 O ATOM 201 CB ASN A 16 -6.911 -3.295 1.848 1.00 0.00 C ATOM 202 CG ASN A 16 -8.159 -2.916 1.074 1.00 0.00 C ATOM 203 OD1 ASN A 16 -8.962 -2.101 1.529 1.00 0.00 O ATOM 204 ND2 ASN A 16 -8.328 -3.508 -0.103 1.00 0.00 N ATOM 0 HA ASN A 16 -4.940 -2.503 2.176 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.734 -4.366 1.746 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.070 -3.098 2.908 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -9.149 -3.293 -0.669 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.637 -4.177 -0.441 1.00 0.00 H new ATOM 211 N ARG A 17 -3.766 -2.997 -0.051 1.00 0.00 N ATOM 212 CA ARG A 17 -3.054 -3.613 -1.163 1.00 0.00 C ATOM 213 C ARG A 17 -1.547 -3.432 -1.012 1.00 0.00 C ATOM 214 O ARG A 17 -1.087 -2.524 -0.318 1.00 0.00 O ATOM 215 CB ARG A 17 -3.520 -3.012 -2.491 1.00 0.00 C ATOM 216 CG ARG A 17 -4.695 -3.748 -3.113 1.00 0.00 C ATOM 217 CD ARG A 17 -4.915 -3.325 -4.557 1.00 0.00 C ATOM 218 NE ARG A 17 -6.300 -3.517 -4.979 1.00 0.00 N ATOM 219 CZ ARG A 17 -6.880 -2.808 -5.941 1.00 0.00 C ATOM 220 NH1 ARG A 17 -6.199 -1.866 -6.578 1.00 0.00 N ATOM 221 NH2 ARG A 17 -8.145 -3.042 -6.268 1.00 0.00 N ATOM 0 H ARG A 17 -3.195 -2.377 0.523 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.277 -4.680 -1.157 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.798 -1.970 -2.331 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.687 -3.015 -3.194 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.517 -4.822 -3.070 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.597 -3.551 -2.534 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.643 -2.276 -4.673 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.255 -3.899 -5.207 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.852 -4.235 -4.509 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.227 -1.684 -6.330 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.647 -1.323 -7.316 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.672 -3.766 -5.781 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.590 -2.497 -7.007 1.00 0.00 H new ATOM 235 N CYS A 18 -0.782 -4.300 -1.665 1.00 0.00 N ATOM 236 CA CYS A 18 0.673 -4.237 -1.602 1.00 0.00 C ATOM 237 C CYS A 18 1.223 -3.294 -2.668 1.00 0.00 C ATOM 238 O CYS A 18 0.811 -3.342 -3.828 1.00 0.00 O ATOM 239 CB CYS A 18 1.273 -5.633 -1.783 1.00 0.00 C ATOM 240 SG CYS A 18 3.069 -5.714 -1.492 1.00 0.00 S ATOM 0 H CYS A 18 -1.146 -5.056 -2.245 1.00 0.00 H new ATOM 0 HA CYS A 18 0.953 -3.852 -0.621 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.774 -6.322 -1.102 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.064 -5.978 -2.796 1.00 0.00 H new ATOM 0 HG CYS A 18 3.355 -6.803 -0.842 1.00 0.00 H new ATOM 245 N PHE A 19 2.155 -2.436 -2.267 1.00 0.00 N ATOM 246 CA PHE A 19 2.761 -1.480 -3.187 1.00 0.00 C ATOM 247 C PHE A 19 3.896 -2.128 -3.974 1.00 0.00 C ATOM 248 O PHE A 19 4.781 -1.443 -4.486 1.00 0.00 O ATOM 249 CB PHE A 19 3.287 -0.265 -2.419 1.00 0.00 C ATOM 250 CG PHE A 19 3.689 0.877 -3.308 1.00 0.00 C ATOM 251 CD1 PHE A 19 2.732 1.705 -3.871 1.00 0.00 C ATOM 252 CD2 PHE A 19 5.025 1.122 -3.581 1.00 0.00 C ATOM 253 CE1 PHE A 19 3.099 2.756 -4.690 1.00 0.00 C ATOM 254 CE2 PHE A 19 5.399 2.172 -4.398 1.00 0.00 C ATOM 255 CZ PHE A 19 4.435 2.990 -4.953 1.00 0.00 C ATOM 0 H PHE A 19 2.507 -2.383 -1.311 1.00 0.00 H new ATOM 0 HA PHE A 19 1.995 -1.154 -3.890 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.519 0.077 -1.726 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.145 -0.568 -1.819 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.686 1.527 -3.668 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.783 0.485 -3.150 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.343 3.393 -5.124 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.444 2.353 -4.602 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.725 3.811 -5.592 1.00 0.00 H new ATOM 265 N SER A 20 3.863 -3.454 -4.067 1.00 0.00 N ATOM 266 CA SER A 20 4.890 -4.196 -4.788 1.00 0.00 C ATOM 267 C SER A 20 4.263 -5.255 -5.690 1.00 0.00 C ATOM 268 O SER A 20 4.712 -5.474 -6.815 1.00 0.00 O ATOM 269 CB SER A 20 5.858 -4.856 -3.804 1.00 0.00 C ATOM 270 OG SER A 20 6.929 -3.986 -3.481 1.00 0.00 O ATOM 0 H SER A 20 3.136 -4.036 -3.652 1.00 0.00 H new ATOM 0 HA SER A 20 5.441 -3.492 -5.412 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.324 -5.134 -2.895 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.251 -5.776 -4.237 1.00 0.00 H new ATOM 0 HG SER A 20 7.763 -4.498 -3.434 1.00 0.00 H new ATOM 276 N CYS A 21 3.221 -5.909 -5.187 1.00 0.00 N ATOM 277 CA CYS A 21 2.531 -6.946 -5.945 1.00 0.00 C ATOM 278 C CYS A 21 1.056 -6.599 -6.122 1.00 0.00 C ATOM 279 O CYS A 21 0.323 -7.298 -6.820 1.00 0.00 O ATOM 280 CB CYS A 21 2.667 -8.298 -5.241 1.00 0.00 C ATOM 281 SG CYS A 21 2.297 -8.248 -3.458 1.00 0.00 S ATOM 0 H CYS A 21 2.836 -5.739 -4.258 1.00 0.00 H new ATOM 0 HA CYS A 21 2.993 -7.009 -6.930 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.999 -9.014 -5.720 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.683 -8.668 -5.380 1.00 0.00 H new ATOM 0 HG CYS A 21 2.814 -7.175 -2.937 1.00 0.00 H new ATOM 286 N ASN A 22 0.628 -5.514 -5.485 1.00 0.00 N ATOM 287 CA ASN A 22 -0.760 -5.074 -5.572 1.00 0.00 C ATOM 288 C ASN A 22 -1.698 -6.107 -4.955 1.00 0.00 C ATOM 289 O ASN A 22 -2.876 -6.179 -5.305 1.00 0.00 O ATOM 290 CB ASN A 22 -1.147 -4.823 -7.031 1.00 0.00 C ATOM 291 CG ASN A 22 -0.896 -3.389 -7.457 1.00 0.00 C ATOM 292 OD1 ASN A 22 0.240 -2.915 -7.442 1.00 0.00 O ATOM 293 ND2 ASN A 22 -1.959 -2.692 -7.840 1.00 0.00 N ATOM 0 H ASN A 22 1.222 -4.923 -4.903 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.856 -4.143 -5.013 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.580 -5.495 -7.675 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -2.201 -5.061 -7.171 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.853 -1.722 -8.138 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -2.882 -3.126 -7.836 1.00 0.00 H new ATOM 300 N LYS A 23 -1.167 -6.905 -4.035 1.00 0.00 N ATOM 301 CA LYS A 23 -1.955 -7.934 -3.367 1.00 0.00 C ATOM 302 C LYS A 23 -2.735 -7.347 -2.195 1.00 0.00 C ATOM 303 O LYS A 23 -2.152 -6.948 -1.186 1.00 0.00 O ATOM 304 CB LYS A 23 -1.047 -9.063 -2.875 1.00 0.00 C ATOM 305 CG LYS A 23 -1.651 -9.882 -1.747 1.00 0.00 C ATOM 306 CD LYS A 23 -0.833 -11.131 -1.466 1.00 0.00 C ATOM 307 CE LYS A 23 0.240 -10.871 -0.420 1.00 0.00 C ATOM 308 NZ LYS A 23 1.394 -11.801 -0.566 1.00 0.00 N ATOM 0 H LYS A 23 -0.193 -6.859 -3.735 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.666 -8.337 -4.088 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.818 -9.724 -3.711 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.102 -8.637 -2.538 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.709 -9.273 -0.845 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.671 -10.165 -2.007 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.492 -11.929 -1.123 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.367 -11.477 -2.389 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.590 -9.842 -0.506 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.190 -10.979 0.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.278 -11.290 -0.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.292 -12.588 0.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.418 -12.175 -1.536 1.00 0.00 H new ATOM 322 N LYS A 24 -4.055 -7.298 -2.334 1.00 0.00 N ATOM 323 CA LYS A 24 -4.916 -6.762 -1.286 1.00 0.00 C ATOM 324 C LYS A 24 -4.430 -7.198 0.093 1.00 0.00 C ATOM 325 O LYS A 24 -4.432 -8.385 0.417 1.00 0.00 O ATOM 326 CB LYS A 24 -6.360 -7.222 -1.498 1.00 0.00 C ATOM 327 CG LYS A 24 -6.561 -8.712 -1.281 1.00 0.00 C ATOM 328 CD LYS A 24 -7.893 -9.182 -1.842 1.00 0.00 C ATOM 329 CE LYS A 24 -8.292 -10.534 -1.271 1.00 0.00 C ATOM 330 NZ LYS A 24 -7.754 -11.660 -2.083 1.00 0.00 N ATOM 0 H LYS A 24 -4.553 -7.623 -3.163 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.876 -5.674 -1.339 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.011 -6.673 -0.818 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.669 -6.966 -2.511 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.750 -9.263 -1.757 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.515 -8.935 -0.215 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.665 -8.447 -1.613 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.828 -9.249 -2.928 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.927 -10.618 -0.247 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.379 -10.604 -1.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.048 -12.564 -1.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.122 -11.595 -3.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.715 -11.609 -2.103 1.00 0.00 H new ATOM 344 N VAL A 25 -4.014 -6.229 0.902 1.00 0.00 N ATOM 345 CA VAL A 25 -3.528 -6.512 2.247 1.00 0.00 C ATOM 346 C VAL A 25 -4.577 -6.161 3.297 1.00 0.00 C ATOM 347 O VAL A 25 -4.250 -5.900 4.453 1.00 0.00 O ATOM 348 CB VAL A 25 -2.233 -5.734 2.552 1.00 0.00 C ATOM 349 CG1 VAL A 25 -1.118 -6.164 1.611 1.00 0.00 C ATOM 350 CG2 VAL A 25 -2.477 -4.236 2.453 1.00 0.00 C ATOM 0 H VAL A 25 -4.004 -5.241 0.649 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.320 -7.581 2.289 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.923 -5.962 3.572 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.212 -5.604 1.841 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.928 -7.230 1.736 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -1.415 -5.966 0.581 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.552 -3.702 2.671 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.811 -3.987 1.445 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.243 -3.944 3.171 1.00 0.00 H new ATOM 360 N GLY A 26 -5.841 -6.158 2.884 1.00 0.00 N ATOM 361 CA GLY A 26 -6.919 -5.838 3.800 1.00 0.00 C ATOM 362 C GLY A 26 -6.522 -4.790 4.821 1.00 0.00 C ATOM 363 O GLY A 26 -5.768 -3.867 4.512 1.00 0.00 O ATOM 0 H GLY A 26 -6.137 -6.372 1.932 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.779 -5.481 3.233 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.233 -6.744 4.318 1.00 0.00 H new ATOM 367 N VAL A 27 -7.031 -4.931 6.040 1.00 0.00 N ATOM 368 CA VAL A 27 -6.725 -3.988 7.110 1.00 0.00 C ATOM 369 C VAL A 27 -5.651 -4.542 8.040 1.00 0.00 C ATOM 370 O VAL A 27 -5.609 -4.208 9.224 1.00 0.00 O ATOM 371 CB VAL A 27 -7.980 -3.651 7.937 1.00 0.00 C ATOM 372 CG1 VAL A 27 -9.070 -3.078 7.044 1.00 0.00 C ATOM 373 CG2 VAL A 27 -8.479 -4.884 8.675 1.00 0.00 C ATOM 0 H VAL A 27 -7.657 -5.689 6.312 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.357 -3.079 6.635 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.714 -2.896 8.676 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.949 -2.846 7.646 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.707 -2.168 6.565 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.336 -3.809 6.280 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.366 -4.627 9.254 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.729 -5.663 7.955 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.700 -5.247 9.346 1.00 0.00 H new ATOM 383 N MET A 28 -4.785 -5.390 7.496 1.00 0.00 N ATOM 384 CA MET A 28 -3.709 -5.989 8.277 1.00 0.00 C ATOM 385 C MET A 28 -2.386 -5.923 7.520 1.00 0.00 C ATOM 386 O MET A 28 -1.505 -6.759 7.716 1.00 0.00 O ATOM 387 CB MET A 28 -4.044 -7.443 8.615 1.00 0.00 C ATOM 388 CG MET A 28 -5.256 -7.593 9.519 1.00 0.00 C ATOM 389 SD MET A 28 -4.854 -7.368 11.263 1.00 0.00 S ATOM 390 CE MET A 28 -3.916 -8.858 11.589 1.00 0.00 C ATOM 0 H MET A 28 -4.807 -5.678 6.518 1.00 0.00 H new ATOM 0 HA MET A 28 -3.607 -5.422 9.203 1.00 0.00 H new ATOM 0 HB2 MET A 28 -4.221 -7.991 7.690 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.182 -7.903 9.098 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.014 -6.865 9.228 1.00 0.00 H new ATOM 0 HG3 MET A 28 -5.692 -8.582 9.375 1.00 0.00 H new ATOM 0 HE1 MET A 28 -3.930 -9.070 12.658 1.00 0.00 H new ATOM 0 HE2 MET A 28 -4.360 -9.693 11.048 1.00 0.00 H new ATOM 0 HE3 MET A 28 -2.886 -8.719 11.260 1.00 0.00 H new ATOM 400 N GLY A 29 -2.254 -4.923 6.654 1.00 0.00 N ATOM 401 CA GLY A 29 -1.036 -4.766 5.881 1.00 0.00 C ATOM 402 C GLY A 29 0.050 -4.042 6.651 1.00 0.00 C ATOM 403 O GLY A 29 -0.151 -3.646 7.799 1.00 0.00 O ATOM 0 H GLY A 29 -2.969 -4.218 6.474 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.671 -5.748 5.581 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.258 -4.215 4.967 1.00 0.00 H new ATOM 407 N PHE A 30 1.206 -3.868 6.019 1.00 0.00 N ATOM 408 CA PHE A 30 2.330 -3.188 6.653 1.00 0.00 C ATOM 409 C PHE A 30 2.595 -1.840 5.988 1.00 0.00 C ATOM 410 O PHE A 30 3.161 -1.773 4.897 1.00 0.00 O ATOM 411 CB PHE A 30 3.586 -4.060 6.583 1.00 0.00 C ATOM 412 CG PHE A 30 3.642 -5.116 7.649 1.00 0.00 C ATOM 413 CD1 PHE A 30 3.099 -6.371 7.429 1.00 0.00 C ATOM 414 CD2 PHE A 30 4.238 -4.854 8.872 1.00 0.00 C ATOM 415 CE1 PHE A 30 3.149 -7.346 8.407 1.00 0.00 C ATOM 416 CE2 PHE A 30 4.291 -5.824 9.855 1.00 0.00 C ATOM 417 CZ PHE A 30 3.746 -7.072 9.622 1.00 0.00 C ATOM 0 H PHE A 30 1.389 -4.188 5.068 1.00 0.00 H new ATOM 0 HA PHE A 30 2.075 -3.014 7.698 1.00 0.00 H new ATOM 0 HB2 PHE A 30 3.632 -4.539 5.605 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.466 -3.423 6.667 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.631 -6.590 6.481 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.666 -3.880 9.059 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.722 -8.321 8.222 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.758 -5.607 10.804 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.787 -7.832 10.388 1.00 0.00 H new ATOM 427 N LYS A 31 2.181 -0.768 6.654 1.00 0.00 N ATOM 428 CA LYS A 31 2.373 0.580 6.131 1.00 0.00 C ATOM 429 C LYS A 31 3.723 1.143 6.563 1.00 0.00 C ATOM 430 O LYS A 31 4.007 1.259 7.756 1.00 0.00 O ATOM 431 CB LYS A 31 1.248 1.500 6.609 1.00 0.00 C ATOM 432 CG LYS A 31 1.185 2.822 5.864 1.00 0.00 C ATOM 433 CD LYS A 31 0.431 3.875 6.658 1.00 0.00 C ATOM 434 CE LYS A 31 -0.162 4.940 5.749 1.00 0.00 C ATOM 435 NZ LYS A 31 -0.893 5.983 6.521 1.00 0.00 N ATOM 0 H LYS A 31 1.710 -0.806 7.558 1.00 0.00 H new ATOM 0 HA LYS A 31 2.352 0.527 5.042 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.295 0.983 6.496 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.379 1.698 7.673 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.196 3.174 5.660 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.698 2.674 4.900 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.365 3.399 7.231 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.105 4.342 7.376 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.634 5.408 5.170 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.842 4.472 5.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.282 6.691 5.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.669 5.541 7.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.239 6.447 7.183 1.00 0.00 H new ATOM 449 N CYS A 32 4.552 1.495 5.586 1.00 0.00 N ATOM 450 CA CYS A 32 5.872 2.048 5.864 1.00 0.00 C ATOM 451 C CYS A 32 5.773 3.516 6.268 1.00 0.00 C ATOM 452 O CYS A 32 4.760 4.172 6.024 1.00 0.00 O ATOM 453 CB CYS A 32 6.777 1.905 4.639 1.00 0.00 C ATOM 454 SG CYS A 32 8.426 2.652 4.841 1.00 0.00 S ATOM 0 H CYS A 32 4.333 1.407 4.594 1.00 0.00 H new ATOM 0 HA CYS A 32 6.304 1.489 6.694 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.895 0.846 4.410 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.285 2.364 3.781 1.00 0.00 H new ATOM 0 HG CYS A 32 9.117 2.478 3.754 1.00 0.00 H new ATOM 459 N LYS A 33 6.832 4.027 6.887 1.00 0.00 N ATOM 460 CA LYS A 33 6.867 5.417 7.324 1.00 0.00 C ATOM 461 C LYS A 33 6.692 6.364 6.140 1.00 0.00 C ATOM 462 O LYS A 33 6.233 7.495 6.300 1.00 0.00 O ATOM 463 CB LYS A 33 8.186 5.716 8.039 1.00 0.00 C ATOM 464 CG LYS A 33 8.172 5.360 9.515 1.00 0.00 C ATOM 465 CD LYS A 33 7.846 6.568 10.377 1.00 0.00 C ATOM 466 CE LYS A 33 6.346 6.718 10.582 1.00 0.00 C ATOM 467 NZ LYS A 33 5.788 5.619 11.418 1.00 0.00 N ATOM 0 H LYS A 33 7.678 3.498 7.097 1.00 0.00 H new ATOM 0 HA LYS A 33 6.041 5.574 8.018 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.988 5.165 7.549 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.416 6.776 7.932 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.437 4.575 9.694 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.144 4.958 9.803 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.338 6.470 11.344 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.242 7.469 9.908 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.138 7.677 11.057 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.846 6.727 9.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.899 5.933 11.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.605 4.787 10.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.470 5.368 12.161 1.00 0.00 H new ATOM 481 N CYS A 34 7.059 5.894 4.953 1.00 0.00 N ATOM 482 CA CYS A 34 6.943 6.697 3.742 1.00 0.00 C ATOM 483 C CYS A 34 5.478 6.963 3.405 1.00 0.00 C ATOM 484 O CYS A 34 5.127 8.037 2.919 1.00 0.00 O ATOM 485 CB CYS A 34 7.628 5.993 2.569 1.00 0.00 C ATOM 486 SG CYS A 34 6.967 4.334 2.209 1.00 0.00 S ATOM 0 H CYS A 34 7.440 4.960 4.804 1.00 0.00 H new ATOM 0 HA CYS A 34 7.437 7.652 3.921 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.528 6.613 1.678 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.694 5.910 2.781 1.00 0.00 H new ATOM 0 HG CYS A 34 7.544 3.460 2.980 1.00 0.00 H new ATOM 491 N GLY A 35 4.627 5.975 3.667 1.00 0.00 N ATOM 492 CA GLY A 35 3.211 6.122 3.385 1.00 0.00 C ATOM 493 C GLY A 35 2.727 5.149 2.329 1.00 0.00 C ATOM 494 O GLY A 35 1.833 5.468 1.545 1.00 0.00 O ATOM 0 H GLY A 35 4.893 5.076 4.069 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.643 5.970 4.303 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.013 7.141 3.053 1.00 0.00 H new ATOM 498 N SER A 36 3.318 3.958 2.307 1.00 0.00 N ATOM 499 CA SER A 36 2.945 2.937 1.335 1.00 0.00 C ATOM 500 C SER A 36 2.506 1.655 2.035 1.00 0.00 C ATOM 501 O SER A 36 3.022 1.305 3.097 1.00 0.00 O ATOM 502 CB SER A 36 4.118 2.644 0.397 1.00 0.00 C ATOM 503 OG SER A 36 4.779 3.838 0.017 1.00 0.00 O ATOM 0 H SER A 36 4.057 3.677 2.951 1.00 0.00 H new ATOM 0 HA SER A 36 2.107 3.316 0.750 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.824 1.975 0.890 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.756 2.126 -0.492 1.00 0.00 H new ATOM 0 HG SER A 36 5.539 3.996 0.615 1.00 0.00 H new ATOM 509 N THR A 37 1.548 0.958 1.433 1.00 0.00 N ATOM 510 CA THR A 37 1.037 -0.285 1.997 1.00 0.00 C ATOM 511 C THR A 37 1.691 -1.496 1.342 1.00 0.00 C ATOM 512 O THR A 37 1.900 -1.521 0.129 1.00 0.00 O ATOM 513 CB THR A 37 -0.491 -0.390 1.834 1.00 0.00 C ATOM 514 OG1 THR A 37 -1.115 0.821 2.277 1.00 0.00 O ATOM 515 CG2 THR A 37 -1.040 -1.568 2.625 1.00 0.00 C ATOM 0 H THR A 37 1.110 1.233 0.554 1.00 0.00 H new ATOM 0 HA THR A 37 1.282 -0.274 3.059 1.00 0.00 H new ATOM 0 HB THR A 37 -0.712 -0.547 0.778 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.086 0.747 2.169 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.121 -1.622 2.495 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.585 -2.491 2.266 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.808 -1.436 3.682 1.00 0.00 H new ATOM 523 N PHE A 38 2.011 -2.500 2.152 1.00 0.00 N ATOM 524 CA PHE A 38 2.642 -3.716 1.651 1.00 0.00 C ATOM 525 C PHE A 38 2.021 -4.954 2.291 1.00 0.00 C ATOM 526 O PHE A 38 1.287 -4.857 3.274 1.00 0.00 O ATOM 527 CB PHE A 38 4.147 -3.685 1.925 1.00 0.00 C ATOM 528 CG PHE A 38 4.815 -2.423 1.461 1.00 0.00 C ATOM 529 CD1 PHE A 38 5.236 -2.289 0.148 1.00 0.00 C ATOM 530 CD2 PHE A 38 5.024 -1.371 2.338 1.00 0.00 C ATOM 531 CE1 PHE A 38 5.851 -1.128 -0.283 1.00 0.00 C ATOM 532 CE2 PHE A 38 5.638 -0.208 1.913 1.00 0.00 C ATOM 533 CZ PHE A 38 6.054 -0.087 0.601 1.00 0.00 C ATOM 0 H PHE A 38 1.844 -2.496 3.158 1.00 0.00 H new ATOM 0 HA PHE A 38 2.477 -3.765 0.575 1.00 0.00 H new ATOM 0 HB2 PHE A 38 4.316 -3.804 2.995 1.00 0.00 H new ATOM 0 HB3 PHE A 38 4.616 -4.537 1.432 1.00 0.00 H new ATOM 0 HD1 PHE A 38 5.082 -3.101 -0.547 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.703 -1.461 3.365 1.00 0.00 H new ATOM 0 HE1 PHE A 38 6.172 -1.036 -1.310 1.00 0.00 H new ATOM 0 HE2 PHE A 38 5.793 0.606 2.606 1.00 0.00 H new ATOM 0 HZ PHE A 38 6.537 0.820 0.268 1.00 0.00 H new ATOM 543 N CYS A 39 2.322 -6.118 1.726 1.00 0.00 N ATOM 544 CA CYS A 39 1.795 -7.377 2.239 1.00 0.00 C ATOM 545 C CYS A 39 2.796 -8.044 3.178 1.00 0.00 C ATOM 546 O CYS A 39 2.872 -9.269 3.253 1.00 0.00 O ATOM 547 CB CYS A 39 1.457 -8.321 1.083 1.00 0.00 C ATOM 548 SG CYS A 39 2.912 -9.073 0.287 1.00 0.00 S ATOM 0 H CYS A 39 2.929 -6.216 0.912 1.00 0.00 H new ATOM 0 HA CYS A 39 0.886 -7.160 2.800 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.809 -9.115 1.454 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.890 -7.770 0.333 1.00 0.00 H new ATOM 0 HG CYS A 39 2.852 -8.880 -0.997 1.00 0.00 H new ATOM 553 N GLY A 40 3.562 -7.226 3.894 1.00 0.00 N ATOM 554 CA GLY A 40 4.548 -7.754 4.820 1.00 0.00 C ATOM 555 C GLY A 40 5.810 -8.217 4.120 1.00 0.00 C ATOM 556 O GLY A 40 6.918 -7.963 4.592 1.00 0.00 O ATOM 0 H GLY A 40 3.518 -6.208 3.850 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.802 -6.987 5.552 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.114 -8.589 5.371 1.00 0.00 H new ATOM 560 N SER A 41 5.643 -8.900 2.992 1.00 0.00 N ATOM 561 CA SER A 41 6.779 -9.405 2.228 1.00 0.00 C ATOM 562 C SER A 41 7.480 -8.272 1.485 1.00 0.00 C ATOM 563 O SER A 41 8.643 -8.423 1.115 1.00 0.00 O ATOM 564 CB SER A 41 6.318 -10.474 1.236 1.00 0.00 C ATOM 565 OG SER A 41 5.751 -11.584 1.909 1.00 0.00 O ATOM 0 H SER A 41 4.732 -9.117 2.587 1.00 0.00 H new ATOM 0 HA SER A 41 7.487 -9.850 2.927 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.585 -10.047 0.551 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.164 -10.804 0.633 1.00 0.00 H new ATOM 0 HG SER A 41 5.463 -12.252 1.253 1.00 0.00 H new ATOM 571 N HIS A 42 6.764 -7.175 1.284 1.00 0.00 N ATOM 572 CA HIS A 42 7.328 -6.031 0.587 1.00 0.00 C ATOM 573 C HIS A 42 7.235 -4.791 1.477 1.00 0.00 C ATOM 574 O HIS A 42 7.239 -3.651 1.011 1.00 0.00 O ATOM 575 CB HIS A 42 6.653 -5.837 -0.772 1.00 0.00 C ATOM 576 CG HIS A 42 6.531 -7.105 -1.584 1.00 0.00 C ATOM 577 ND1 HIS A 42 5.360 -7.476 -2.223 1.00 0.00 N ATOM 578 CD2 HIS A 42 7.444 -8.081 -1.855 1.00 0.00 C ATOM 579 CE1 HIS A 42 5.571 -8.626 -2.846 1.00 0.00 C ATOM 580 NE2 HIS A 42 6.863 -9.000 -2.616 1.00 0.00 N ATOM 0 H HIS A 42 5.799 -7.054 1.591 1.00 0.00 H new ATOM 0 HA HIS A 42 8.383 -6.210 0.382 1.00 0.00 H new ATOM 0 HB2 HIS A 42 5.658 -5.421 -0.616 1.00 0.00 H new ATOM 0 HB3 HIS A 42 7.219 -5.103 -1.346 1.00 0.00 H new ATOM 0 HD1 HIS A 42 4.484 -6.953 -2.215 1.00 0.00 H new ATOM 0 HD2 HIS A 42 8.467 -8.102 -1.509 1.00 0.00 H new ATOM 0 HE1 HIS A 42 4.847 -9.172 -3.433 1.00 0.00 H new ATOM 588 N ARG A 43 7.152 -5.040 2.780 1.00 0.00 N ATOM 589 CA ARG A 43 7.056 -3.963 3.759 1.00 0.00 C ATOM 590 C ARG A 43 8.413 -3.296 3.967 1.00 0.00 C ATOM 591 O ARG A 43 8.501 -2.215 4.551 1.00 0.00 O ATOM 592 CB ARG A 43 6.531 -4.502 5.091 1.00 0.00 C ATOM 593 CG ARG A 43 7.571 -5.270 5.890 1.00 0.00 C ATOM 594 CD ARG A 43 7.010 -5.749 7.220 1.00 0.00 C ATOM 595 NE ARG A 43 7.248 -4.786 8.292 1.00 0.00 N ATOM 596 CZ ARG A 43 8.371 -4.736 8.999 1.00 0.00 C ATOM 597 NH1 ARG A 43 9.355 -5.588 8.747 1.00 0.00 N ATOM 598 NH2 ARG A 43 8.513 -3.831 9.959 1.00 0.00 N ATOM 0 H ARG A 43 7.149 -5.977 3.182 1.00 0.00 H new ATOM 0 HA ARG A 43 6.359 -3.218 3.376 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.166 -3.669 5.692 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.679 -5.154 4.899 1.00 0.00 H new ATOM 0 HG2 ARG A 43 7.917 -6.126 5.311 1.00 0.00 H new ATOM 0 HG3 ARG A 43 8.438 -4.633 6.068 1.00 0.00 H new ATOM 0 HD2 ARG A 43 5.939 -5.923 7.120 1.00 0.00 H new ATOM 0 HD3 ARG A 43 7.465 -6.704 7.483 1.00 0.00 H new ATOM 0 HE ARG A 43 6.511 -4.115 8.510 1.00 0.00 H new ATOM 0 HH11 ARG A 43 9.250 -6.284 8.009 1.00 0.00 H new ATOM 0 HH12 ARG A 43 10.217 -5.548 9.291 1.00 0.00 H new ATOM 0 HH21 ARG A 43 7.759 -3.173 10.155 1.00 0.00 H new ATOM 0 HH22 ARG A 43 9.376 -3.794 10.501 1.00 0.00 H new ATOM 612 N TYR A 44 9.466 -3.947 3.487 1.00 0.00 N ATOM 613 CA TYR A 44 10.818 -3.418 3.623 1.00 0.00 C ATOM 614 C TYR A 44 11.057 -2.274 2.642 1.00 0.00 C ATOM 615 O TYR A 44 10.475 -2.219 1.559 1.00 0.00 O ATOM 616 CB TYR A 44 11.847 -4.526 3.393 1.00 0.00 C ATOM 617 CG TYR A 44 11.618 -5.753 4.246 1.00 0.00 C ATOM 618 CD1 TYR A 44 10.756 -6.761 3.831 1.00 0.00 C ATOM 619 CD2 TYR A 44 12.264 -5.904 5.467 1.00 0.00 C ATOM 620 CE1 TYR A 44 10.543 -7.883 4.608 1.00 0.00 C ATOM 621 CE2 TYR A 44 12.058 -7.024 6.250 1.00 0.00 C ATOM 622 CZ TYR A 44 11.196 -8.010 5.817 1.00 0.00 C ATOM 623 OH TYR A 44 10.987 -9.127 6.593 1.00 0.00 O ATOM 0 H TYR A 44 9.410 -4.842 3.000 1.00 0.00 H new ATOM 0 HA TYR A 44 10.930 -3.032 4.636 1.00 0.00 H new ATOM 0 HB2 TYR A 44 11.828 -4.816 2.342 1.00 0.00 H new ATOM 0 HB3 TYR A 44 12.843 -4.133 3.597 1.00 0.00 H new ATOM 0 HD1 TYR A 44 10.244 -6.665 2.885 1.00 0.00 H new ATOM 0 HD2 TYR A 44 12.938 -5.133 5.810 1.00 0.00 H new ATOM 0 HE1 TYR A 44 9.869 -8.657 4.271 1.00 0.00 H new ATOM 0 HE2 TYR A 44 12.569 -7.127 7.196 1.00 0.00 H new ATOM 0 HH TYR A 44 11.522 -9.062 7.411 1.00 0.00 H new ATOM 633 N PRO A 45 11.936 -1.338 3.030 1.00 0.00 N ATOM 634 CA PRO A 45 12.274 -0.178 2.200 1.00 0.00 C ATOM 635 C PRO A 45 13.082 -0.564 0.966 1.00 0.00 C ATOM 636 O PRO A 45 12.925 0.031 -0.100 1.00 0.00 O ATOM 637 CB PRO A 45 13.113 0.696 3.136 1.00 0.00 C ATOM 638 CG PRO A 45 13.694 -0.256 4.124 1.00 0.00 C ATOM 639 CD PRO A 45 12.667 -1.339 4.308 1.00 0.00 C ATOM 0 HA PRO A 45 11.384 0.319 1.813 1.00 0.00 H new ATOM 0 HB2 PRO A 45 13.894 1.225 2.590 1.00 0.00 H new ATOM 0 HB3 PRO A 45 12.500 1.452 3.627 1.00 0.00 H new ATOM 0 HG2 PRO A 45 14.636 -0.668 3.762 1.00 0.00 H new ATOM 0 HG3 PRO A 45 13.908 0.244 5.069 1.00 0.00 H new ATOM 0 HD2 PRO A 45 13.133 -2.305 4.504 1.00 0.00 H new ATOM 0 HD3 PRO A 45 12.006 -1.127 5.149 1.00 0.00 H new ATOM 647 N GLU A 46 13.945 -1.564 1.118 1.00 0.00 N ATOM 648 CA GLU A 46 14.777 -2.028 0.014 1.00 0.00 C ATOM 649 C GLU A 46 13.931 -2.721 -1.051 1.00 0.00 C ATOM 650 O GLU A 46 14.362 -2.884 -2.193 1.00 0.00 O ATOM 651 CB GLU A 46 15.855 -2.985 0.527 1.00 0.00 C ATOM 652 CG GLU A 46 15.301 -4.163 1.310 1.00 0.00 C ATOM 653 CD GLU A 46 16.389 -4.994 1.963 1.00 0.00 C ATOM 654 OE1 GLU A 46 17.498 -5.070 1.394 1.00 0.00 O ATOM 655 OE2 GLU A 46 16.131 -5.567 3.042 1.00 0.00 O ATOM 0 H GLU A 46 14.086 -2.068 1.994 1.00 0.00 H new ATOM 0 HA GLU A 46 15.257 -1.159 -0.437 1.00 0.00 H new ATOM 0 HB2 GLU A 46 16.429 -3.360 -0.320 1.00 0.00 H new ATOM 0 HB3 GLU A 46 16.548 -2.432 1.161 1.00 0.00 H new ATOM 0 HG2 GLU A 46 14.620 -3.796 2.077 1.00 0.00 H new ATOM 0 HG3 GLU A 46 14.717 -4.796 0.642 1.00 0.00 H new ATOM 662 N LYS A 47 12.725 -3.127 -0.669 1.00 0.00 N ATOM 663 CA LYS A 47 11.817 -3.801 -1.589 1.00 0.00 C ATOM 664 C LYS A 47 10.742 -2.843 -2.091 1.00 0.00 C ATOM 665 O LYS A 47 9.708 -3.301 -2.577 1.00 0.00 O ATOM 666 CB LYS A 47 11.164 -5.004 -0.903 1.00 0.00 C ATOM 667 CG LYS A 47 12.164 -6.004 -0.349 1.00 0.00 C ATOM 668 CD LYS A 47 12.875 -6.756 -1.461 1.00 0.00 C ATOM 669 CE LYS A 47 14.293 -7.134 -1.060 1.00 0.00 C ATOM 670 NZ LYS A 47 15.278 -6.090 -1.457 1.00 0.00 N ATOM 0 H LYS A 47 12.354 -3.001 0.273 1.00 0.00 H new ATOM 0 HA LYS A 47 12.397 -4.149 -2.444 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.530 -4.649 -0.091 1.00 0.00 H new ATOM 0 HB3 LYS A 47 10.514 -5.510 -1.617 1.00 0.00 H new ATOM 0 HG2 LYS A 47 12.898 -5.483 0.266 1.00 0.00 H new ATOM 0 HG3 LYS A 47 11.650 -6.713 0.300 1.00 0.00 H new ATOM 0 HD2 LYS A 47 12.314 -7.657 -1.709 1.00 0.00 H new ATOM 0 HD3 LYS A 47 12.902 -6.139 -2.359 1.00 0.00 H new ATOM 0 HE2 LYS A 47 14.338 -7.284 0.019 1.00 0.00 H new ATOM 0 HE3 LYS A 47 14.561 -8.082 -1.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 15.952 -5.935 -0.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 15.793 -6.403 -2.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 14.778 -5.202 -1.663 1.00 0.00 H new