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= 0.473 USER MOD Set 1.2: A 34 CYS SG : rot -88:sc= 0.782 USER MOD Set 1.3: A 36 SER OG : rot 105:sc= 1.36 USER MOD Set 2.1: A 18 CYS SG : rot -20:sc= 0.405 USER MOD Set 2.2: A 21 CYS SG : rot -33:sc= -2.03 USER MOD Set 2.3: A 39 CYS SG : rot 53:sc= -0.123 USER MOD Set 2.4: A 42 HIS : no HE2:sc= -2.52 K(o=-4.3,f=-19!) USER MOD Single : A 16 ASN : amide:sc= -0.0129 K(o=-0.013,f=0.9) USER MOD Single : A 20 SER OG : rot -140:sc= -0.235 USER MOD Single : A 22 ASN : amide:sc=-0.00899 X(o=-0.009,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+ 161:sc= -0.0647 (180deg=-0.395) 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 -6.109 -1.095 0.825 1.00 0.00 N ATOM 198 CA ASN A 16 -5.755 -2.472 1.147 1.00 0.00 C ATOM 199 C ASN A 16 -5.083 -3.153 -0.041 1.00 0.00 C ATOM 200 O ASN A 16 -5.731 -3.860 -0.813 1.00 0.00 O ATOM 201 CB ASN A 16 -7.002 -3.257 1.561 1.00 0.00 C ATOM 202 CG ASN A 16 -8.239 -2.821 0.800 1.00 0.00 C ATOM 203 OD1 ASN A 16 -8.321 -2.982 -0.417 1.00 0.00 O ATOM 204 ND2 ASN A 16 -9.209 -2.265 1.517 1.00 0.00 N ATOM 0 HA ASN A 16 -5.051 -2.455 1.979 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.831 -4.320 1.393 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.172 -3.127 2.630 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -10.065 -1.952 1.060 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -9.098 -2.151 2.525 1.00 0.00 H new ATOM 211 N ARG A 17 -3.780 -2.935 -0.181 1.00 0.00 N ATOM 212 CA ARG A 17 -3.019 -3.527 -1.275 1.00 0.00 C ATOM 213 C ARG A 17 -1.520 -3.363 -1.046 1.00 0.00 C ATOM 214 O ARG A 17 -1.090 -2.531 -0.247 1.00 0.00 O ATOM 215 CB ARG A 17 -3.416 -2.885 -2.606 1.00 0.00 C ATOM 216 CG ARG A 17 -4.594 -3.566 -3.283 1.00 0.00 C ATOM 217 CD ARG A 17 -4.679 -3.198 -4.756 1.00 0.00 C ATOM 218 NE ARG A 17 -6.044 -3.293 -5.266 1.00 0.00 N ATOM 219 CZ ARG A 17 -6.349 -3.266 -6.559 1.00 0.00 C ATOM 220 NH1 ARG A 17 -5.390 -3.149 -7.467 1.00 0.00 N ATOM 221 NH2 ARG A 17 -7.615 -3.358 -6.945 1.00 0.00 N ATOM 0 H ARG A 17 -3.229 -2.353 0.449 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.249 -4.592 -1.310 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.662 -1.837 -2.435 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.559 -2.905 -3.279 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.498 -4.647 -3.182 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.518 -3.280 -2.781 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.309 -2.183 -4.898 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.030 -3.857 -5.332 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.805 -3.385 -4.593 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.416 -3.080 -7.174 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.627 -3.129 -8.459 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.355 -3.450 -6.249 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.848 -3.337 -7.938 1.00 0.00 H new ATOM 235 N CYS A 18 -0.728 -4.163 -1.753 1.00 0.00 N ATOM 236 CA CYS A 18 0.724 -4.108 -1.627 1.00 0.00 C ATOM 237 C CYS A 18 1.325 -3.172 -2.672 1.00 0.00 C ATOM 238 O CYS A 18 0.974 -3.232 -3.850 1.00 0.00 O ATOM 239 CB CYS A 18 1.323 -5.508 -1.775 1.00 0.00 C ATOM 240 SG CYS A 18 3.104 -5.598 -1.405 1.00 0.00 S ATOM 0 H CYS A 18 -1.067 -4.857 -2.419 1.00 0.00 H new ATOM 0 HA CYS A 18 0.964 -3.721 -0.637 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.790 -6.191 -1.113 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.157 -5.857 -2.794 1.00 0.00 H new ATOM 0 HG CYS A 18 3.626 -4.411 -1.494 1.00 0.00 H new ATOM 245 N PHE A 19 2.234 -2.309 -2.231 1.00 0.00 N ATOM 246 CA PHE A 19 2.885 -1.360 -3.127 1.00 0.00 C ATOM 247 C PHE A 19 4.042 -2.020 -3.871 1.00 0.00 C ATOM 248 O PHE A 19 4.965 -1.346 -4.328 1.00 0.00 O ATOM 249 CB PHE A 19 3.394 -0.150 -2.340 1.00 0.00 C ATOM 250 CG PHE A 19 3.808 1.001 -3.212 1.00 0.00 C ATOM 251 CD1 PHE A 19 2.860 1.856 -3.750 1.00 0.00 C ATOM 252 CD2 PHE A 19 5.146 1.227 -3.494 1.00 0.00 C ATOM 253 CE1 PHE A 19 3.239 2.915 -4.553 1.00 0.00 C ATOM 254 CE2 PHE A 19 5.531 2.285 -4.296 1.00 0.00 C ATOM 255 CZ PHE A 19 4.576 3.131 -4.825 1.00 0.00 C ATOM 0 H PHE A 19 2.537 -2.247 -1.259 1.00 0.00 H new ATOM 0 HA PHE A 19 2.149 -1.026 -3.859 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.613 0.184 -1.657 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.243 -0.455 -1.728 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.813 1.693 -3.540 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.897 0.569 -3.082 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.490 3.573 -4.968 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.577 2.450 -4.509 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.874 3.960 -5.450 1.00 0.00 H new ATOM 265 N SER A 20 3.984 -3.343 -3.989 1.00 0.00 N ATOM 266 CA SER A 20 5.028 -4.096 -4.674 1.00 0.00 C ATOM 267 C SER A 20 4.422 -5.128 -5.619 1.00 0.00 C ATOM 268 O SER A 20 4.908 -5.328 -6.733 1.00 0.00 O ATOM 269 CB SER A 20 5.937 -4.790 -3.657 1.00 0.00 C ATOM 270 OG SER A 20 7.026 -3.959 -3.296 1.00 0.00 O ATOM 0 H SER A 20 3.225 -3.915 -3.619 1.00 0.00 H new ATOM 0 HA SER A 20 5.621 -3.395 -5.262 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.362 -5.048 -2.768 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.311 -5.724 -4.077 1.00 0.00 H new ATOM 0 HG SER A 20 7.839 -4.500 -3.220 1.00 0.00 H new ATOM 276 N CYS A 21 3.358 -5.782 -5.167 1.00 0.00 N ATOM 277 CA CYS A 21 2.684 -6.795 -5.970 1.00 0.00 C ATOM 278 C CYS A 21 1.212 -6.443 -6.166 1.00 0.00 C ATOM 279 O CYS A 21 0.492 -7.126 -6.894 1.00 0.00 O ATOM 280 CB CYS A 21 2.807 -8.168 -5.306 1.00 0.00 C ATOM 281 SG CYS A 21 2.451 -8.164 -3.519 1.00 0.00 S ATOM 0 H CYS A 21 2.943 -5.628 -4.248 1.00 0.00 H new ATOM 0 HA CYS A 21 3.165 -6.827 -6.947 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.126 -8.861 -5.800 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.817 -8.547 -5.464 1.00 0.00 H new ATOM 0 HG CYS A 21 2.824 -7.030 -3.005 1.00 0.00 H new ATOM 286 N ASN A 22 0.773 -5.373 -5.512 1.00 0.00 N ATOM 287 CA ASN A 22 -0.613 -4.930 -5.614 1.00 0.00 C ATOM 288 C ASN A 22 -1.561 -5.969 -5.023 1.00 0.00 C ATOM 289 O ASN A 22 -2.734 -6.035 -5.390 1.00 0.00 O ATOM 290 CB ASN A 22 -0.978 -4.662 -7.075 1.00 0.00 C ATOM 291 CG ASN A 22 -0.738 -3.220 -7.477 1.00 0.00 C ATOM 292 OD1 ASN A 22 0.171 -2.923 -8.253 1.00 0.00 O ATOM 293 ND2 ASN A 22 -1.553 -2.315 -6.948 1.00 0.00 N ATOM 0 H ASN A 22 1.357 -4.796 -4.906 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.716 -4.006 -5.046 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.392 -5.318 -7.719 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -2.027 -4.911 -7.236 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.439 -1.328 -7.180 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -2.293 -2.606 -6.309 1.00 0.00 H new ATOM 300 N LYS A 23 -1.045 -6.778 -4.105 1.00 0.00 N ATOM 301 CA LYS A 23 -1.844 -7.813 -3.460 1.00 0.00 C ATOM 302 C LYS A 23 -2.678 -7.229 -2.325 1.00 0.00 C ATOM 303 O LYS A 23 -2.142 -6.809 -1.299 1.00 0.00 O ATOM 304 CB LYS A 23 -0.939 -8.924 -2.922 1.00 0.00 C ATOM 305 CG LYS A 23 -1.498 -9.623 -1.695 1.00 0.00 C ATOM 306 CD LYS A 23 -0.903 -11.011 -1.524 1.00 0.00 C ATOM 307 CE LYS A 23 -0.781 -11.388 -0.055 1.00 0.00 C ATOM 308 NZ LYS A 23 -2.004 -12.074 0.444 1.00 0.00 N ATOM 0 H LYS A 23 -0.076 -6.737 -3.790 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.520 -8.232 -4.206 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.777 -9.662 -3.708 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.035 -8.501 -2.677 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.289 -9.025 -0.808 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.582 -9.699 -1.781 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.528 -11.742 -2.038 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.080 -11.047 -1.993 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.082 -12.039 0.082 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.601 -10.490 0.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.882 -12.315 1.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.824 -11.444 0.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.162 -12.944 -0.104 1.00 0.00 H new ATOM 322 N LYS A 24 -3.993 -7.206 -2.514 1.00 0.00 N ATOM 323 CA LYS A 24 -4.903 -6.675 -1.505 1.00 0.00 C ATOM 324 C LYS A 24 -4.517 -7.166 -0.113 1.00 0.00 C ATOM 325 O LYS A 24 -4.647 -8.350 0.197 1.00 0.00 O ATOM 326 CB LYS A 24 -6.343 -7.086 -1.821 1.00 0.00 C ATOM 327 CG LYS A 24 -6.610 -8.568 -1.624 1.00 0.00 C ATOM 328 CD LYS A 24 -7.914 -8.991 -2.279 1.00 0.00 C ATOM 329 CE LYS A 24 -9.115 -8.614 -1.426 1.00 0.00 C ATOM 330 NZ LYS A 24 -10.277 -9.511 -1.675 1.00 0.00 N ATOM 0 H LYS A 24 -4.453 -7.549 -3.357 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.830 -5.588 -1.521 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.022 -6.516 -1.187 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.570 -6.819 -2.853 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.787 -9.146 -2.044 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.647 -8.794 -0.558 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.000 -8.520 -3.258 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.907 -10.069 -2.443 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.840 -8.660 -0.372 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.400 -7.583 -1.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.075 -9.221 -1.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.556 -9.448 -2.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.013 -10.491 -1.450 1.00 0.00 H new ATOM 344 N VAL A 25 -4.043 -6.247 0.723 1.00 0.00 N ATOM 345 CA VAL A 25 -3.641 -6.586 2.083 1.00 0.00 C ATOM 346 C VAL A 25 -4.764 -6.302 3.074 1.00 0.00 C ATOM 347 O VAL A 25 -4.529 -6.180 4.276 1.00 0.00 O ATOM 348 CB VAL A 25 -2.385 -5.802 2.508 1.00 0.00 C ATOM 349 CG1 VAL A 25 -1.169 -6.279 1.729 1.00 0.00 C ATOM 350 CG2 VAL A 25 -2.599 -4.309 2.316 1.00 0.00 C ATOM 0 H VAL A 25 -3.928 -5.263 0.482 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.415 -7.652 2.091 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.204 -5.987 3.567 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.291 -5.714 2.043 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.006 -7.339 1.922 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -1.337 -6.126 0.663 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.702 -3.771 2.621 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.806 -4.103 1.266 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.443 -3.981 2.923 1.00 0.00 H new ATOM 360 N GLY A 26 -5.987 -6.198 2.562 1.00 0.00 N ATOM 361 CA GLY A 26 -7.128 -5.930 3.417 1.00 0.00 C ATOM 362 C GLY A 26 -6.791 -4.990 4.557 1.00 0.00 C ATOM 363 O GLY A 26 -6.151 -3.959 4.353 1.00 0.00 O ATOM 0 H GLY A 26 -6.207 -6.295 1.571 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.932 -5.499 2.820 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.502 -6.870 3.824 1.00 0.00 H new ATOM 367 N VAL A 27 -7.224 -5.346 5.763 1.00 0.00 N ATOM 368 CA VAL A 27 -6.965 -4.526 6.940 1.00 0.00 C ATOM 369 C VAL A 27 -5.790 -5.073 7.743 1.00 0.00 C ATOM 370 O VAL A 27 -5.647 -4.783 8.930 1.00 0.00 O ATOM 371 CB VAL A 27 -8.203 -4.447 7.853 1.00 0.00 C ATOM 372 CG1 VAL A 27 -9.383 -3.848 7.103 1.00 0.00 C ATOM 373 CG2 VAL A 27 -8.552 -5.825 8.397 1.00 0.00 C ATOM 0 H VAL A 27 -7.755 -6.196 5.950 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.723 -3.526 6.581 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.970 -3.796 8.696 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -10.248 -3.800 7.764 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -9.128 -2.843 6.766 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.620 -4.471 6.240 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.429 -5.751 9.040 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.766 -6.500 7.568 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.712 -6.212 8.973 1.00 0.00 H new ATOM 383 N MET A 28 -4.950 -5.866 7.085 1.00 0.00 N ATOM 384 CA MET A 28 -3.785 -6.453 7.738 1.00 0.00 C ATOM 385 C MET A 28 -2.513 -6.154 6.950 1.00 0.00 C ATOM 386 O MET A 28 -1.639 -7.010 6.815 1.00 0.00 O ATOM 387 CB MET A 28 -3.964 -7.965 7.885 1.00 0.00 C ATOM 388 CG MET A 28 -4.459 -8.645 6.619 1.00 0.00 C ATOM 389 SD MET A 28 -3.113 -9.229 5.572 1.00 0.00 S ATOM 390 CE MET A 28 -3.998 -10.318 4.459 1.00 0.00 C ATOM 0 H MET A 28 -5.054 -6.117 6.102 1.00 0.00 H new ATOM 0 HA MET A 28 -3.691 -6.008 8.729 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.012 -8.408 8.177 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.669 -8.162 8.693 1.00 0.00 H new ATOM 0 HG2 MET A 28 -5.096 -9.488 6.889 1.00 0.00 H new ATOM 0 HG3 MET A 28 -5.077 -7.947 6.054 1.00 0.00 H new ATOM 0 HE1 MET A 28 -3.299 -10.758 3.748 1.00 0.00 H new ATOM 0 HE2 MET A 28 -4.480 -11.110 5.032 1.00 0.00 H new ATOM 0 HE3 MET A 28 -4.755 -9.749 3.919 1.00 0.00 H new ATOM 400 N GLY A 29 -2.416 -4.933 6.432 1.00 0.00 N ATOM 401 CA GLY A 29 -1.248 -4.544 5.664 1.00 0.00 C ATOM 402 C GLY A 29 -0.184 -3.887 6.520 1.00 0.00 C ATOM 403 O GLY A 29 -0.462 -3.434 7.631 1.00 0.00 O ATOM 0 H GLY A 29 -3.125 -4.207 6.531 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.827 -5.424 5.178 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.549 -3.857 4.873 1.00 0.00 H new ATOM 407 N PHE A 30 1.040 -3.836 6.005 1.00 0.00 N ATOM 408 CA PHE A 30 2.151 -3.232 6.732 1.00 0.00 C ATOM 409 C PHE A 30 2.494 -1.860 6.159 1.00 0.00 C ATOM 410 O PHE A 30 3.204 -1.751 5.159 1.00 0.00 O ATOM 411 CB PHE A 30 3.380 -4.142 6.676 1.00 0.00 C ATOM 412 CG PHE A 30 3.376 -5.219 7.722 1.00 0.00 C ATOM 413 CD1 PHE A 30 3.886 -4.977 8.987 1.00 0.00 C ATOM 414 CD2 PHE A 30 2.862 -6.475 7.440 1.00 0.00 C ATOM 415 CE1 PHE A 30 3.884 -5.967 9.951 1.00 0.00 C ATOM 416 CE2 PHE A 30 2.857 -7.469 8.400 1.00 0.00 C ATOM 417 CZ PHE A 30 3.368 -7.214 9.658 1.00 0.00 C ATOM 0 H PHE A 30 1.288 -4.206 5.087 1.00 0.00 H new ATOM 0 HA PHE A 30 1.847 -3.107 7.771 1.00 0.00 H new ATOM 0 HB2 PHE A 30 3.435 -4.604 5.690 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.277 -3.535 6.794 1.00 0.00 H new ATOM 0 HD1 PHE A 30 4.290 -4.003 9.223 1.00 0.00 H new ATOM 0 HD2 PHE A 30 2.461 -6.679 6.458 1.00 0.00 H new ATOM 0 HE1 PHE A 30 4.286 -5.766 10.933 1.00 0.00 H new ATOM 0 HE2 PHE A 30 2.454 -8.444 8.167 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.364 -7.988 10.411 1.00 0.00 H new ATOM 427 N LYS A 31 1.983 -0.814 6.799 1.00 0.00 N ATOM 428 CA LYS A 31 2.234 0.553 6.356 1.00 0.00 C ATOM 429 C LYS A 31 3.617 1.022 6.795 1.00 0.00 C ATOM 430 O LYS A 31 3.927 1.044 7.986 1.00 0.00 O ATOM 431 CB LYS A 31 1.164 1.495 6.911 1.00 0.00 C ATOM 432 CG LYS A 31 1.243 2.904 6.349 1.00 0.00 C ATOM 433 CD LYS A 31 0.578 3.911 7.272 1.00 0.00 C ATOM 434 CE LYS A 31 1.119 5.315 7.047 1.00 0.00 C ATOM 435 NZ LYS A 31 0.326 6.339 7.782 1.00 0.00 N ATOM 0 H LYS A 31 1.392 -0.887 7.627 1.00 0.00 H new ATOM 0 HA LYS A 31 2.194 0.569 5.267 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.179 1.081 6.694 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.259 1.540 7.996 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.287 3.179 6.201 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.763 2.934 5.371 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.499 3.904 7.105 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.741 3.619 8.309 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.159 5.360 7.371 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.107 5.542 5.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.726 7.282 7.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.661 6.314 7.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.358 6.137 8.802 1.00 0.00 H new ATOM 449 N CYS A 32 4.444 1.398 5.826 1.00 0.00 N ATOM 450 CA CYS A 32 5.794 1.868 6.112 1.00 0.00 C ATOM 451 C CYS A 32 5.785 3.344 6.501 1.00 0.00 C ATOM 452 O CYS A 32 4.861 4.082 6.159 1.00 0.00 O ATOM 453 CB CYS A 32 6.699 1.656 4.896 1.00 0.00 C ATOM 454 SG CYS A 32 8.351 2.406 5.059 1.00 0.00 S ATOM 0 H CYS A 32 4.203 1.386 4.835 1.00 0.00 H new ATOM 0 HA CYS A 32 6.182 1.291 6.951 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.813 0.586 4.724 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.209 2.070 4.015 1.00 0.00 H new ATOM 0 HG CYS A 32 9.042 2.172 3.983 1.00 0.00 H new ATOM 459 N LYS A 33 6.821 3.767 7.218 1.00 0.00 N ATOM 460 CA LYS A 33 6.935 5.154 7.653 1.00 0.00 C ATOM 461 C LYS A 33 6.749 6.110 6.479 1.00 0.00 C ATOM 462 O LYS A 33 6.297 7.242 6.653 1.00 0.00 O ATOM 463 CB LYS A 33 8.297 5.394 8.309 1.00 0.00 C ATOM 464 CG LYS A 33 8.544 4.527 9.532 1.00 0.00 C ATOM 465 CD LYS A 33 9.907 4.804 10.145 1.00 0.00 C ATOM 466 CE LYS A 33 10.284 3.743 11.167 1.00 0.00 C ATOM 467 NZ LYS A 33 10.467 2.406 10.538 1.00 0.00 N ATOM 0 H LYS A 33 7.594 3.169 7.510 1.00 0.00 H new ATOM 0 HA LYS A 33 6.148 5.345 8.383 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.082 5.206 7.576 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.373 6.443 8.596 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.766 4.711 10.273 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.476 3.475 9.254 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.661 4.837 9.358 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.900 5.784 10.622 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.205 4.036 11.671 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.508 3.682 11.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 11.021 1.796 11.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 9.537 1.973 10.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.971 2.513 9.635 1.00 0.00 H new ATOM 481 N CYS A 34 7.099 5.647 5.284 1.00 0.00 N ATOM 482 CA CYS A 34 6.970 6.460 4.081 1.00 0.00 C ATOM 483 C CYS A 34 5.503 6.757 3.780 1.00 0.00 C ATOM 484 O CYS A 34 5.168 7.824 3.267 1.00 0.00 O ATOM 485 CB CYS A 34 7.612 5.749 2.888 1.00 0.00 C ATOM 486 SG CYS A 34 6.915 4.103 2.539 1.00 0.00 S ATOM 0 H CYS A 34 7.474 4.712 5.123 1.00 0.00 H new ATOM 0 HA CYS A 34 7.486 7.404 4.254 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.499 6.375 2.002 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.681 5.647 3.072 1.00 0.00 H new ATOM 0 HG CYS A 34 7.551 3.206 3.233 1.00 0.00 H new ATOM 491 N GLY A 35 4.634 5.804 4.103 1.00 0.00 N ATOM 492 CA GLY A 35 3.214 5.983 3.861 1.00 0.00 C ATOM 493 C GLY A 35 2.688 5.052 2.785 1.00 0.00 C ATOM 494 O GLY A 35 1.698 5.358 2.121 1.00 0.00 O ATOM 0 H GLY A 35 4.888 4.912 4.528 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.666 5.810 4.787 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.026 7.016 3.568 1.00 0.00 H new ATOM 498 N SER A 36 3.354 3.915 2.612 1.00 0.00 N ATOM 499 CA SER A 36 2.951 2.939 1.606 1.00 0.00 C ATOM 500 C SER A 36 2.466 1.650 2.262 1.00 0.00 C ATOM 501 O SER A 36 2.927 1.277 3.341 1.00 0.00 O ATOM 502 CB SER A 36 4.117 2.638 0.662 1.00 0.00 C ATOM 503 OG SER A 36 4.842 3.816 0.354 1.00 0.00 O ATOM 0 H SER A 36 4.175 3.647 3.155 1.00 0.00 H new ATOM 0 HA SER A 36 2.128 3.364 1.032 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.782 1.908 1.123 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.739 2.190 -0.257 1.00 0.00 H new ATOM 0 HG SER A 36 5.691 3.815 0.843 1.00 0.00 H new ATOM 509 N THR A 37 1.531 0.973 1.602 1.00 0.00 N ATOM 510 CA THR A 37 0.982 -0.274 2.120 1.00 0.00 C ATOM 511 C THR A 37 1.640 -1.480 1.461 1.00 0.00 C ATOM 512 O THR A 37 1.880 -1.487 0.254 1.00 0.00 O ATOM 513 CB THR A 37 -0.541 -0.350 1.901 1.00 0.00 C ATOM 514 OG1 THR A 37 -1.164 0.852 2.366 1.00 0.00 O ATOM 515 CG2 THR A 37 -1.132 -1.548 2.629 1.00 0.00 C ATOM 0 H THR A 37 1.138 1.268 0.708 1.00 0.00 H new ATOM 0 HA THR A 37 1.189 -0.291 3.190 1.00 0.00 H new ATOM 0 HB THR A 37 -0.727 -0.465 0.833 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.132 0.796 2.221 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.208 -1.582 2.460 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.677 -2.464 2.252 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.935 -1.458 3.697 1.00 0.00 H new ATOM 523 N PHE A 38 1.930 -2.501 2.262 1.00 0.00 N ATOM 524 CA PHE A 38 2.561 -3.714 1.755 1.00 0.00 C ATOM 525 C PHE A 38 1.932 -4.956 2.381 1.00 0.00 C ATOM 526 O PHE A 38 1.204 -4.866 3.370 1.00 0.00 O ATOM 527 CB PHE A 38 4.064 -3.691 2.042 1.00 0.00 C ATOM 528 CG PHE A 38 4.740 -2.428 1.590 1.00 0.00 C ATOM 529 CD1 PHE A 38 5.180 -2.292 0.283 1.00 0.00 C ATOM 530 CD2 PHE A 38 4.938 -1.378 2.472 1.00 0.00 C ATOM 531 CE1 PHE A 38 5.802 -1.132 -0.137 1.00 0.00 C ATOM 532 CE2 PHE A 38 5.559 -0.215 2.058 1.00 0.00 C ATOM 533 CZ PHE A 38 5.993 -0.092 0.752 1.00 0.00 C ATOM 0 H PHE A 38 1.738 -2.512 3.264 1.00 0.00 H new ATOM 0 HA PHE A 38 2.404 -3.752 0.677 1.00 0.00 H new ATOM 0 HB2 PHE A 38 4.223 -3.816 3.113 1.00 0.00 H new ATOM 0 HB3 PHE A 38 4.533 -4.542 1.548 1.00 0.00 H new ATOM 0 HD1 PHE A 38 5.035 -3.103 -0.416 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.603 -1.469 3.495 1.00 0.00 H new ATOM 0 HE1 PHE A 38 6.138 -1.038 -1.159 1.00 0.00 H new ATOM 0 HE2 PHE A 38 5.705 0.597 2.755 1.00 0.00 H new ATOM 0 HZ PHE A 38 6.480 0.815 0.427 1.00 0.00 H new ATOM 543 N CYS A 39 2.217 -6.115 1.796 1.00 0.00 N ATOM 544 CA CYS A 39 1.680 -7.376 2.293 1.00 0.00 C ATOM 545 C CYS A 39 2.704 -8.097 3.165 1.00 0.00 C ATOM 546 O CYS A 39 2.808 -9.322 3.133 1.00 0.00 O ATOM 547 CB CYS A 39 1.266 -8.273 1.125 1.00 0.00 C ATOM 548 SG CYS A 39 2.655 -9.126 0.314 1.00 0.00 S ATOM 0 H CYS A 39 2.817 -6.207 0.977 1.00 0.00 H new ATOM 0 HA CYS A 39 0.803 -7.155 2.901 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.557 -9.018 1.487 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.743 -7.668 0.384 1.00 0.00 H new ATOM 0 HG CYS A 39 3.360 -9.754 1.208 1.00 0.00 H new ATOM 553 N GLY A 40 3.458 -7.326 3.943 1.00 0.00 N ATOM 554 CA GLY A 40 4.463 -7.909 4.813 1.00 0.00 C ATOM 555 C GLY A 40 5.719 -8.306 4.063 1.00 0.00 C ATOM 556 O GLY A 40 6.827 -7.942 4.457 1.00 0.00 O ATOM 0 H GLY A 40 3.391 -6.309 3.986 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.721 -7.195 5.595 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.046 -8.786 5.308 1.00 0.00 H new ATOM 560 N SER A 41 5.547 -9.056 2.979 1.00 0.00 N ATOM 561 CA SER A 41 6.677 -9.507 2.174 1.00 0.00 C ATOM 562 C SER A 41 7.387 -8.324 1.523 1.00 0.00 C ATOM 563 O SER A 41 8.566 -8.437 1.192 1.00 0.00 O ATOM 564 CB SER A 41 6.204 -10.488 1.099 1.00 0.00 C ATOM 565 OG SER A 41 5.762 -11.704 1.677 1.00 0.00 O ATOM 0 H SER A 41 4.636 -9.364 2.638 1.00 0.00 H new ATOM 0 HA SER A 41 7.383 -10.013 2.833 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.394 -10.039 0.524 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.017 -10.688 0.401 1.00 0.00 H new ATOM 0 HG SER A 41 5.463 -12.313 0.970 1.00 0.00 H new ATOM 571 N HIS A 42 6.662 -7.228 1.357 1.00 0.00 N ATOM 572 CA HIS A 42 7.234 -6.039 0.747 1.00 0.00 C ATOM 573 C HIS A 42 7.115 -4.859 1.714 1.00 0.00 C ATOM 574 O HIS A 42 7.085 -3.693 1.320 1.00 0.00 O ATOM 575 CB HIS A 42 6.586 -5.760 -0.611 1.00 0.00 C ATOM 576 CG HIS A 42 6.530 -6.962 -1.523 1.00 0.00 C ATOM 577 ND1 HIS A 42 5.387 -7.328 -2.211 1.00 0.00 N ATOM 578 CD2 HIS A 42 7.488 -7.875 -1.853 1.00 0.00 C ATOM 579 CE1 HIS A 42 5.655 -8.415 -2.920 1.00 0.00 C ATOM 580 NE2 HIS A 42 6.957 -8.753 -2.696 1.00 0.00 N ATOM 0 H HIS A 42 5.684 -7.138 1.634 1.00 0.00 H new ATOM 0 HA HIS A 42 8.294 -6.200 0.552 1.00 0.00 H new ATOM 0 HB2 HIS A 42 5.573 -5.392 -0.450 1.00 0.00 H new ATOM 0 HB3 HIS A 42 7.139 -4.964 -1.109 1.00 0.00 H new ATOM 0 HD1 HIS A 42 4.490 -6.843 -2.178 1.00 0.00 H new ATOM 0 HD2 HIS A 42 8.505 -7.883 -1.490 1.00 0.00 H new ATOM 0 HE1 HIS A 42 4.964 -8.941 -3.562 1.00 0.00 H new ATOM 588 N ARG A 43 7.047 -5.191 2.999 1.00 0.00 N ATOM 589 CA ARG A 43 6.930 -4.181 4.044 1.00 0.00 C ATOM 590 C ARG A 43 8.263 -3.473 4.267 1.00 0.00 C ATOM 591 O ARG A 43 8.309 -2.373 4.818 1.00 0.00 O ATOM 592 CB ARG A 43 6.455 -4.820 5.350 1.00 0.00 C ATOM 593 CG ARG A 43 7.514 -5.671 6.032 1.00 0.00 C ATOM 594 CD ARG A 43 6.902 -6.592 7.075 1.00 0.00 C ATOM 595 NE ARG A 43 7.886 -7.038 8.058 1.00 0.00 N ATOM 596 CZ ARG A 43 8.236 -6.324 9.123 1.00 0.00 C ATOM 597 NH1 ARG A 43 7.684 -5.139 9.342 1.00 0.00 N ATOM 598 NH2 ARG A 43 9.139 -6.797 9.972 1.00 0.00 N ATOM 0 H ARG A 43 7.071 -6.151 3.341 1.00 0.00 H new ATOM 0 HA ARG A 43 6.196 -3.443 3.721 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.137 -4.034 6.035 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.581 -5.438 5.145 1.00 0.00 H new ATOM 0 HG2 ARG A 43 8.041 -6.265 5.285 1.00 0.00 H new ATOM 0 HG3 ARG A 43 8.253 -5.024 6.505 1.00 0.00 H new ATOM 0 HD2 ARG A 43 6.090 -6.073 7.585 1.00 0.00 H new ATOM 0 HD3 ARG A 43 6.465 -7.460 6.581 1.00 0.00 H new ATOM 0 HE ARG A 43 8.328 -7.947 7.920 1.00 0.00 H new ATOM 0 HH11 ARG A 43 6.988 -4.773 8.692 1.00 0.00 H new ATOM 0 HH12 ARG A 43 7.955 -4.594 10.160 1.00 0.00 H new ATOM 0 HH21 ARG A 43 9.565 -7.709 9.808 1.00 0.00 H new ATOM 0 HH22 ARG A 43 9.407 -6.249 10.789 1.00 0.00 H new ATOM 612 N TYR A 44 9.345 -4.111 3.836 1.00 0.00 N ATOM 613 CA TYR A 44 10.680 -3.544 3.991 1.00 0.00 C ATOM 614 C TYR A 44 10.888 -2.372 3.037 1.00 0.00 C ATOM 615 O TYR A 44 10.336 -2.328 1.937 1.00 0.00 O ATOM 616 CB TYR A 44 11.744 -4.614 3.743 1.00 0.00 C ATOM 617 CG TYR A 44 11.528 -5.880 4.541 1.00 0.00 C ATOM 618 CD1 TYR A 44 10.672 -6.874 4.085 1.00 0.00 C ATOM 619 CD2 TYR A 44 12.179 -6.080 5.752 1.00 0.00 C ATOM 620 CE1 TYR A 44 10.470 -8.032 4.811 1.00 0.00 C ATOM 621 CE2 TYR A 44 11.984 -7.236 6.484 1.00 0.00 C ATOM 622 CZ TYR A 44 11.129 -8.208 6.010 1.00 0.00 C ATOM 623 OH TYR A 44 10.932 -9.360 6.737 1.00 0.00 O ATOM 0 H TYR A 44 9.324 -5.021 3.376 1.00 0.00 H new ATOM 0 HA TYR A 44 10.775 -3.178 5.013 1.00 0.00 H new ATOM 0 HB2 TYR A 44 11.758 -4.862 2.682 1.00 0.00 H new ATOM 0 HB3 TYR A 44 12.724 -4.203 3.987 1.00 0.00 H new ATOM 0 HD1 TYR A 44 10.155 -6.739 3.146 1.00 0.00 H new ATOM 0 HD2 TYR A 44 12.848 -5.320 6.127 1.00 0.00 H new ATOM 0 HE1 TYR A 44 9.800 -8.795 4.442 1.00 0.00 H new ATOM 0 HE2 TYR A 44 12.499 -7.377 7.423 1.00 0.00 H new ATOM 0 HH TYR A 44 11.471 -9.327 7.555 1.00 0.00 H new ATOM 633 N PRO A 45 11.705 -1.399 3.466 1.00 0.00 N ATOM 634 CA PRO A 45 12.007 -0.208 2.665 1.00 0.00 C ATOM 635 C PRO A 45 12.870 -0.531 1.450 1.00 0.00 C ATOM 636 O PRO A 45 12.747 0.106 0.404 1.00 0.00 O ATOM 637 CB PRO A 45 12.772 0.690 3.640 1.00 0.00 C ATOM 638 CG PRO A 45 13.372 -0.248 4.630 1.00 0.00 C ATOM 639 CD PRO A 45 12.397 -1.385 4.766 1.00 0.00 C ATOM 0 HA PRO A 45 11.105 0.250 2.260 1.00 0.00 H new ATOM 0 HB2 PRO A 45 13.540 1.268 3.126 1.00 0.00 H new ATOM 0 HB3 PRO A 45 12.107 1.405 4.125 1.00 0.00 H new ATOM 0 HG2 PRO A 45 14.344 -0.606 4.290 1.00 0.00 H new ATOM 0 HG3 PRO A 45 13.532 0.246 5.588 1.00 0.00 H new ATOM 0 HD2 PRO A 45 12.906 -2.329 4.961 1.00 0.00 H new ATOM 0 HD3 PRO A 45 11.702 -1.222 5.589 1.00 0.00 H new ATOM 647 N GLU A 46 13.742 -1.524 1.596 1.00 0.00 N ATOM 648 CA GLU A 46 14.625 -1.930 0.508 1.00 0.00 C ATOM 649 C GLU A 46 13.838 -2.614 -0.606 1.00 0.00 C ATOM 650 O GLU A 46 14.292 -2.687 -1.748 1.00 0.00 O ATOM 651 CB GLU A 46 15.713 -2.871 1.030 1.00 0.00 C ATOM 652 CG GLU A 46 15.174 -4.180 1.580 1.00 0.00 C ATOM 653 CD GLU A 46 16.185 -4.913 2.440 1.00 0.00 C ATOM 654 OE1 GLU A 46 16.702 -4.302 3.399 1.00 0.00 O ATOM 655 OE2 GLU A 46 16.458 -6.097 2.155 1.00 0.00 O ATOM 0 H GLU A 46 13.856 -2.061 2.455 1.00 0.00 H new ATOM 0 HA GLU A 46 15.093 -1.034 0.101 1.00 0.00 H new ATOM 0 HB2 GLU A 46 16.413 -3.087 0.223 1.00 0.00 H new ATOM 0 HB3 GLU A 46 16.276 -2.363 1.813 1.00 0.00 H new ATOM 0 HG2 GLU A 46 14.279 -3.981 2.169 1.00 0.00 H new ATOM 0 HG3 GLU A 46 14.874 -4.822 0.751 1.00 0.00 H new ATOM 662 N LYS A 47 12.655 -3.114 -0.265 1.00 0.00 N ATOM 663 CA LYS A 47 11.802 -3.791 -1.235 1.00 0.00 C ATOM 664 C LYS A 47 10.742 -2.842 -1.785 1.00 0.00 C ATOM 665 O LYS A 47 9.731 -3.307 -2.308 1.00 0.00 O ATOM 666 CB LYS A 47 11.129 -5.006 -0.592 1.00 0.00 C ATOM 667 CG LYS A 47 12.111 -6.008 -0.010 1.00 0.00 C ATOM 668 CD LYS A 47 12.874 -6.739 -1.101 1.00 0.00 C ATOM 669 CE LYS A 47 14.243 -7.191 -0.616 1.00 0.00 C ATOM 670 NZ LYS A 47 14.851 -8.198 -1.530 1.00 0.00 N ATOM 0 H LYS A 47 12.265 -3.063 0.676 1.00 0.00 H new ATOM 0 HA LYS A 47 12.429 -4.125 -2.062 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.460 -4.665 0.198 1.00 0.00 H new ATOM 0 HB3 LYS A 47 10.512 -5.506 -1.338 1.00 0.00 H new ATOM 0 HG2 LYS A 47 12.814 -5.492 0.644 1.00 0.00 H new ATOM 0 HG3 LYS A 47 11.574 -6.730 0.606 1.00 0.00 H new ATOM 0 HD2 LYS A 47 12.300 -7.605 -1.431 1.00 0.00 H new ATOM 0 HD3 LYS A 47 12.991 -6.085 -1.966 1.00 0.00 H new ATOM 0 HE2 LYS A 47 14.903 -6.327 -0.536 1.00 0.00 H new ATOM 0 HE3 LYS A 47 14.152 -7.616 0.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 15.783 -8.481 -1.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 14.234 -9.033 -1.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 14.962 -7.784 -2.478 1.00 0.00 H new