USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 362 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 34 CYS SG : rot 174:sc= 0.219 USER MOD Set 1.2: A 37 CYS SG : rot -44:sc= 0.0139 USER MOD Set 1.3: A 60 CYS SG : rot -43:sc= -0.0337 USER MOD Set 1.4: A 63 CYS SG : rot 149:sc= 0.399 USER MOD Set 2.1: A 19 CYS SG : rot 100:sc= -1.33 USER MOD Set 2.2: A 21 CYS SG : rot 180:sc= 0.202 USER MOD Set 2.3: A 23 THR OG1 : rot -150:sc= 0 USER MOD Set 2.4: A 42 HIS : no HD1:sc= -0.0607 X(o=-1.3,f=-0.93) USER MOD Set 2.5: A 45 CYS SG : rot -146:sc= -0.132 USER MOD Single : A 20 LYS NZ :NH3+ 177:sc= -0.107 (180deg=-0.118) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 MET CE :methyl 139:sc= -0.577 (180deg=-2.3!) USER MOD Single : A 41 HIS : no HE2:sc= -3.35 K(o=-3.3,f=-4.3) USER MOD Single : A 43 THR OG1 : rot 86:sc= 0.66 USER MOD Single : A 49 ASN : amide:sc= -0.0495 K(o=-0.049,f=-2) USER MOD Single : A 50 ASN : amide:sc= -0.346 K(o=-0.35,f=-7.8!) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 SER OG : rot -93:sc= 0.452 USER MOD ----------------------------------------------------------------- ATOM 217 N VAL A 17 3.428 10.570 7.115 1.00 0.00 N ATOM 218 CA VAL A 17 4.477 9.574 6.935 1.00 0.00 C ATOM 219 C VAL A 17 4.573 8.653 8.146 1.00 0.00 C ATOM 220 O VAL A 17 5.077 9.044 9.198 1.00 0.00 O ATOM 221 CB VAL A 17 5.847 10.238 6.699 1.00 0.00 C ATOM 222 CG1 VAL A 17 6.014 10.611 5.234 1.00 0.00 C ATOM 223 CG2 VAL A 17 6.007 11.460 7.591 1.00 0.00 C ATOM 0 HA VAL A 17 4.210 8.988 6.056 1.00 0.00 H new ATOM 0 HB VAL A 17 6.628 9.523 6.958 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.987 11.079 5.086 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.946 9.713 4.620 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.228 11.309 4.944 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.980 11.917 7.411 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.221 12.181 7.365 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.935 11.159 8.636 1.00 0.00 H new ATOM 233 N ASP A 18 4.086 7.427 7.989 1.00 0.00 N ATOM 234 CA ASP A 18 4.119 6.447 9.069 1.00 0.00 C ATOM 235 C ASP A 18 4.871 5.191 8.641 1.00 0.00 C ATOM 236 O ASP A 18 4.328 4.338 7.939 1.00 0.00 O ATOM 237 CB ASP A 18 2.696 6.083 9.498 1.00 0.00 C ATOM 238 CG ASP A 18 2.622 5.652 10.950 1.00 0.00 C ATOM 239 OD1 ASP A 18 3.366 4.724 11.331 1.00 0.00 O ATOM 240 OD2 ASP A 18 1.821 6.242 11.704 1.00 0.00 O ATOM 0 H ASP A 18 3.664 7.088 7.125 1.00 0.00 H new ATOM 0 HA ASP A 18 4.644 6.892 9.915 1.00 0.00 H new ATOM 0 HB2 ASP A 18 2.042 6.941 9.343 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.323 5.279 8.864 1.00 0.00 H new ATOM 245 N CYS A 19 6.125 5.085 9.068 1.00 0.00 N ATOM 246 CA CYS A 19 6.954 3.934 8.729 1.00 0.00 C ATOM 247 C CYS A 19 7.512 3.276 9.987 1.00 0.00 C ATOM 248 O CYS A 19 7.687 3.927 11.017 1.00 0.00 O ATOM 249 CB CYS A 19 8.101 4.359 7.811 1.00 0.00 C ATOM 250 SG CYS A 19 8.756 3.016 6.768 1.00 0.00 S ATOM 0 H CYS A 19 6.590 5.782 9.650 1.00 0.00 H new ATOM 0 HA CYS A 19 6.329 3.209 8.208 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.756 5.169 7.168 1.00 0.00 H new ATOM 0 HB3 CYS A 19 8.911 4.759 8.421 1.00 0.00 H new ATOM 0 HG CYS A 19 8.256 3.112 5.572 1.00 0.00 H new ATOM 255 N LYS A 20 7.790 1.980 9.897 1.00 0.00 N ATOM 256 CA LYS A 20 8.330 1.231 11.026 1.00 0.00 C ATOM 257 C LYS A 20 9.658 1.823 11.485 1.00 0.00 C ATOM 258 O LYS A 20 10.094 1.594 12.614 1.00 0.00 O ATOM 259 CB LYS A 20 8.518 -0.239 10.646 1.00 0.00 C ATOM 260 CG LYS A 20 9.489 -0.451 9.498 1.00 0.00 C ATOM 261 CD LYS A 20 8.782 -0.399 8.153 1.00 0.00 C ATOM 262 CE LYS A 20 9.475 -1.279 7.125 1.00 0.00 C ATOM 263 NZ LYS A 20 8.615 -1.523 5.934 1.00 0.00 N ATOM 0 H LYS A 20 7.650 1.425 9.052 1.00 0.00 H new ATOM 0 HA LYS A 20 7.619 1.298 11.849 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.874 -0.788 11.518 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.551 -0.662 10.375 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.266 0.313 9.532 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.985 -1.415 9.613 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.748 -0.722 8.272 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.756 0.630 7.794 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.405 -0.806 6.810 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.741 -2.232 7.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.142 -2.084 5.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.761 -2.042 6.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.341 -0.613 5.512 1.00 0.00 H new ATOM 277 N CYS A 21 10.297 2.586 10.605 1.00 0.00 N ATOM 278 CA CYS A 21 11.575 3.212 10.920 1.00 0.00 C ATOM 279 C CYS A 21 11.413 4.258 12.019 1.00 0.00 C ATOM 280 O CYS A 21 12.240 4.356 12.924 1.00 0.00 O ATOM 281 CB CYS A 21 12.172 3.860 9.668 1.00 0.00 C ATOM 282 SG CYS A 21 12.443 2.702 8.289 1.00 0.00 S ATOM 0 H CYS A 21 9.950 2.786 9.667 1.00 0.00 H new ATOM 0 HA CYS A 21 12.252 2.436 11.278 1.00 0.00 H new ATOM 0 HB2 CYS A 21 11.509 4.658 9.333 1.00 0.00 H new ATOM 0 HB3 CYS A 21 13.122 4.325 9.930 1.00 0.00 H new ATOM 0 HG CYS A 21 12.947 3.343 7.277 1.00 0.00 H new ATOM 287 N GLY A 22 10.340 5.038 11.932 1.00 0.00 N ATOM 288 CA GLY A 22 10.088 6.066 12.925 1.00 0.00 C ATOM 289 C GLY A 22 10.232 7.465 12.361 1.00 0.00 C ATOM 290 O GLY A 22 10.622 8.393 13.071 1.00 0.00 O ATOM 0 H GLY A 22 9.641 4.976 11.192 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.082 5.941 13.326 1.00 0.00 H new ATOM 0 HA3 GLY A 22 10.780 5.940 13.757 1.00 0.00 H new ATOM 294 N THR A 23 9.919 7.619 11.078 1.00 0.00 N ATOM 295 CA THR A 23 10.019 8.915 10.417 1.00 0.00 C ATOM 296 C THR A 23 8.781 9.763 10.681 1.00 0.00 C ATOM 297 O THR A 23 7.665 9.379 10.331 1.00 0.00 O ATOM 298 CB THR A 23 10.204 8.757 8.896 1.00 0.00 C ATOM 299 OG1 THR A 23 11.451 8.109 8.619 1.00 0.00 O ATOM 300 CG2 THR A 23 10.165 10.110 8.203 1.00 0.00 C ATOM 0 H THR A 23 9.594 6.862 10.476 1.00 0.00 H new ATOM 0 HA THR A 23 10.894 9.415 10.832 1.00 0.00 H new ATOM 0 HB THR A 23 9.385 8.147 8.514 1.00 0.00 H new ATOM 0 HG1 THR A 23 11.794 8.415 7.753 1.00 0.00 H new ATOM 0 HG21 THR A 23 10.298 9.973 7.130 1.00 0.00 H new ATOM 0 HG22 THR A 23 9.204 10.588 8.392 1.00 0.00 H new ATOM 0 HG23 THR A 23 10.966 10.740 8.590 1.00 0.00 H new ATOM 308 N LYS A 24 8.984 10.921 11.301 1.00 0.00 N ATOM 309 CA LYS A 24 7.884 11.827 11.611 1.00 0.00 C ATOM 310 C LYS A 24 7.482 12.635 10.381 1.00 0.00 C ATOM 311 O LYS A 24 6.297 12.767 10.074 1.00 0.00 O ATOM 312 CB LYS A 24 8.279 12.771 12.749 1.00 0.00 C ATOM 313 CG LYS A 24 7.522 14.088 12.737 1.00 0.00 C ATOM 314 CD LYS A 24 6.019 13.866 12.713 1.00 0.00 C ATOM 315 CE LYS A 24 5.300 14.995 11.990 1.00 0.00 C ATOM 316 NZ LYS A 24 3.833 14.969 12.240 1.00 0.00 N ATOM 0 H LYS A 24 9.901 11.254 11.599 1.00 0.00 H new ATOM 0 HA LYS A 24 7.029 11.228 11.925 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.106 12.271 13.702 1.00 0.00 H new ATOM 0 HB3 LYS A 24 9.348 12.975 12.686 1.00 0.00 H new ATOM 0 HG2 LYS A 24 7.791 14.671 13.618 1.00 0.00 H new ATOM 0 HG3 LYS A 24 7.819 14.672 11.865 1.00 0.00 H new ATOM 0 HD2 LYS A 24 5.798 12.919 12.221 1.00 0.00 H new ATOM 0 HD3 LYS A 24 5.645 13.790 13.734 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.707 15.952 12.316 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.487 14.917 10.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.380 15.754 11.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.440 14.066 11.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.653 15.069 13.259 1.00 0.00 H new ATOM 330 N ASP A 25 8.475 13.173 9.682 1.00 0.00 N ATOM 331 CA ASP A 25 8.225 13.967 8.485 1.00 0.00 C ATOM 332 C ASP A 25 9.254 13.656 7.402 1.00 0.00 C ATOM 333 O ASP A 25 10.304 13.077 7.678 1.00 0.00 O ATOM 334 CB ASP A 25 8.254 15.459 8.820 1.00 0.00 C ATOM 335 CG ASP A 25 9.591 15.899 9.385 1.00 0.00 C ATOM 336 OD1 ASP A 25 10.491 16.236 8.588 1.00 0.00 O ATOM 337 OD2 ASP A 25 9.736 15.907 10.625 1.00 0.00 O ATOM 0 H ASP A 25 9.461 13.074 9.924 1.00 0.00 H new ATOM 0 HA ASP A 25 7.236 13.707 8.107 1.00 0.00 H new ATOM 0 HB2 ASP A 25 8.036 16.035 7.921 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.467 15.682 9.540 1.00 0.00 H new ATOM 342 N ASP A 26 8.943 14.043 6.170 1.00 0.00 N ATOM 343 CA ASP A 26 9.841 13.806 5.045 1.00 0.00 C ATOM 344 C ASP A 26 11.215 14.412 5.309 1.00 0.00 C ATOM 345 O ASP A 26 11.333 15.446 5.967 1.00 0.00 O ATOM 346 CB ASP A 26 9.250 14.390 3.761 1.00 0.00 C ATOM 347 CG ASP A 26 9.078 15.895 3.835 1.00 0.00 C ATOM 348 OD1 ASP A 26 8.940 16.422 4.959 1.00 0.00 O ATOM 349 OD2 ASP A 26 9.084 16.546 2.770 1.00 0.00 O ATOM 0 H ASP A 26 8.077 14.522 5.925 1.00 0.00 H new ATOM 0 HA ASP A 26 9.956 12.729 4.925 1.00 0.00 H new ATOM 0 HB2 ASP A 26 9.898 14.142 2.921 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.283 13.926 3.566 1.00 0.00 H new ATOM 354 N ASP A 27 12.252 13.761 4.793 1.00 0.00 N ATOM 355 CA ASP A 27 13.619 14.236 4.973 1.00 0.00 C ATOM 356 C ASP A 27 14.357 14.286 3.639 1.00 0.00 C ATOM 357 O ASP A 27 14.973 15.294 3.295 1.00 0.00 O ATOM 358 CB ASP A 27 14.371 13.334 5.952 1.00 0.00 C ATOM 359 CG ASP A 27 15.867 13.572 5.928 1.00 0.00 C ATOM 360 OD1 ASP A 27 16.282 14.706 5.611 1.00 0.00 O ATOM 361 OD2 ASP A 27 16.625 12.624 6.224 1.00 0.00 O ATOM 0 H ASP A 27 12.172 12.903 4.247 1.00 0.00 H new ATOM 0 HA ASP A 27 13.575 15.245 5.382 1.00 0.00 H new ATOM 0 HB2 ASP A 27 13.995 13.505 6.961 1.00 0.00 H new ATOM 0 HB3 ASP A 27 14.168 12.291 5.709 1.00 0.00 H new ATOM 366 N GLY A 28 14.292 13.188 2.891 1.00 0.00 N ATOM 367 CA GLY A 28 14.959 13.127 1.604 1.00 0.00 C ATOM 368 C GLY A 28 14.508 11.942 0.773 1.00 0.00 C ATOM 369 O GLY A 28 14.476 12.014 -0.455 1.00 0.00 O ATOM 0 H GLY A 28 13.789 12.340 3.154 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.765 14.048 1.054 1.00 0.00 H new ATOM 0 HA3 GLY A 28 16.036 13.069 1.759 1.00 0.00 H new ATOM 373 N GLU A 29 14.160 10.848 1.444 1.00 0.00 N ATOM 374 CA GLU A 29 13.711 9.642 0.758 1.00 0.00 C ATOM 375 C GLU A 29 12.305 9.828 0.194 1.00 0.00 C ATOM 376 O GLU A 29 11.541 10.667 0.670 1.00 0.00 O ATOM 377 CB GLU A 29 13.736 8.447 1.712 1.00 0.00 C ATOM 378 CG GLU A 29 15.131 8.078 2.190 1.00 0.00 C ATOM 379 CD GLU A 29 15.111 7.184 3.414 1.00 0.00 C ATOM 380 OE1 GLU A 29 14.830 5.976 3.262 1.00 0.00 O ATOM 381 OE2 GLU A 29 15.375 7.690 4.524 1.00 0.00 O ATOM 0 H GLU A 29 14.180 10.772 2.461 1.00 0.00 H new ATOM 0 HA GLU A 29 14.393 9.451 -0.070 1.00 0.00 H new ATOM 0 HB2 GLU A 29 13.112 8.671 2.577 1.00 0.00 H new ATOM 0 HB3 GLU A 29 13.292 7.585 1.213 1.00 0.00 H new ATOM 0 HG2 GLU A 29 15.665 7.573 1.385 1.00 0.00 H new ATOM 0 HG3 GLU A 29 15.685 8.988 2.419 1.00 0.00 H new ATOM 388 N ARG A 30 11.973 9.039 -0.822 1.00 0.00 N ATOM 389 CA ARG A 30 10.660 9.117 -1.452 1.00 0.00 C ATOM 390 C ARG A 30 9.695 8.116 -0.824 1.00 0.00 C ATOM 391 O ARG A 30 10.104 7.052 -0.362 1.00 0.00 O ATOM 392 CB ARG A 30 10.776 8.857 -2.955 1.00 0.00 C ATOM 393 CG ARG A 30 9.434 8.706 -3.652 1.00 0.00 C ATOM 394 CD ARG A 30 9.584 8.042 -5.012 1.00 0.00 C ATOM 395 NE ARG A 30 8.561 8.488 -5.955 1.00 0.00 N ATOM 396 CZ ARG A 30 8.645 9.618 -6.649 1.00 0.00 C ATOM 397 NH1 ARG A 30 9.698 10.410 -6.508 1.00 0.00 N ATOM 398 NH2 ARG A 30 7.673 9.955 -7.488 1.00 0.00 N ATOM 0 H ARG A 30 12.594 8.339 -1.227 1.00 0.00 H new ATOM 0 HA ARG A 30 10.268 10.121 -1.293 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.325 9.678 -3.416 1.00 0.00 H new ATOM 0 HB3 ARG A 30 11.363 7.952 -3.114 1.00 0.00 H new ATOM 0 HG2 ARG A 30 8.764 8.114 -3.029 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.973 9.686 -3.773 1.00 0.00 H new ATOM 0 HD2 ARG A 30 10.571 8.264 -5.417 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.523 6.960 -4.896 1.00 0.00 H new ATOM 0 HE ARG A 30 7.738 7.900 -6.088 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.447 10.153 -5.865 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.759 11.277 -7.042 1.00 0.00 H new ATOM 0 HH21 ARG A 30 6.862 9.347 -7.600 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.737 10.822 -8.021 1.00 0.00 H new ATOM 412 N MET A 31 8.413 8.466 -0.811 1.00 0.00 N ATOM 413 CA MET A 31 7.390 7.597 -0.241 1.00 0.00 C ATOM 414 C MET A 31 6.171 7.521 -1.154 1.00 0.00 C ATOM 415 O MET A 31 6.125 8.167 -2.201 1.00 0.00 O ATOM 416 CB MET A 31 6.976 8.102 1.143 1.00 0.00 C ATOM 417 CG MET A 31 8.135 8.221 2.119 1.00 0.00 C ATOM 418 SD MET A 31 9.174 9.658 1.791 1.00 0.00 S ATOM 419 CE MET A 31 9.018 10.548 3.337 1.00 0.00 C ATOM 0 H MET A 31 8.058 9.345 -1.188 1.00 0.00 H new ATOM 0 HA MET A 31 7.811 6.596 -0.144 1.00 0.00 H new ATOM 0 HB2 MET A 31 6.499 9.077 1.037 1.00 0.00 H new ATOM 0 HB3 MET A 31 6.229 7.425 1.559 1.00 0.00 H new ATOM 0 HG2 MET A 31 7.745 8.284 3.135 1.00 0.00 H new ATOM 0 HG3 MET A 31 8.743 7.318 2.067 1.00 0.00 H new ATOM 0 HE1 MET A 31 9.989 10.953 3.623 1.00 0.00 H new ATOM 0 HE2 MET A 31 8.305 11.364 3.217 1.00 0.00 H new ATOM 0 HE3 MET A 31 8.665 9.869 4.114 1.00 0.00 H new ATOM 429 N LEU A 32 5.184 6.728 -0.750 1.00 0.00 N ATOM 430 CA LEU A 32 3.963 6.567 -1.533 1.00 0.00 C ATOM 431 C LEU A 32 2.737 6.522 -0.626 1.00 0.00 C ATOM 432 O LEU A 32 2.722 5.811 0.378 1.00 0.00 O ATOM 433 CB LEU A 32 4.037 5.292 -2.374 1.00 0.00 C ATOM 434 CG LEU A 32 3.990 3.974 -1.599 1.00 0.00 C ATOM 435 CD1 LEU A 32 3.647 2.821 -2.529 1.00 0.00 C ATOM 436 CD2 LEU A 32 5.316 3.720 -0.898 1.00 0.00 C ATOM 0 H LEU A 32 5.205 6.187 0.114 1.00 0.00 H new ATOM 0 HA LEU A 32 3.870 7.427 -2.196 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.212 5.302 -3.086 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.959 5.316 -2.955 1.00 0.00 H new ATOM 0 HG LEU A 32 3.210 4.047 -0.841 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.618 1.891 -1.961 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.673 2.998 -2.985 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.404 2.746 -3.310 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.264 2.778 -0.352 1.00 0.00 H new ATOM 0 HD22 LEU A 32 6.114 3.667 -1.638 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.521 4.533 -0.201 1.00 0.00 H new ATOM 448 N ALA A 33 1.711 7.284 -0.989 1.00 0.00 N ATOM 449 CA ALA A 33 0.479 7.328 -0.211 1.00 0.00 C ATOM 450 C ALA A 33 -0.285 6.013 -0.319 1.00 0.00 C ATOM 451 O ALA A 33 -0.422 5.449 -1.405 1.00 0.00 O ATOM 452 CB ALA A 33 -0.394 8.487 -0.669 1.00 0.00 C ATOM 0 H ALA A 33 1.708 7.879 -1.817 1.00 0.00 H new ATOM 0 HA ALA A 33 0.744 7.479 0.835 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.310 8.507 -0.079 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.145 9.424 -0.534 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.643 8.361 -1.723 1.00 0.00 H new ATOM 458 N CYS A 34 -0.782 5.528 0.814 1.00 0.00 N ATOM 459 CA CYS A 34 -1.532 4.278 0.848 1.00 0.00 C ATOM 460 C CYS A 34 -3.002 4.517 0.515 1.00 0.00 C ATOM 461 O CYS A 34 -3.767 5.002 1.348 1.00 0.00 O ATOM 462 CB CYS A 34 -1.409 3.622 2.225 1.00 0.00 C ATOM 463 SG CYS A 34 -2.681 2.363 2.564 1.00 0.00 S ATOM 0 H CYS A 34 -0.679 5.982 1.721 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.111 3.610 0.096 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.425 3.161 2.310 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.465 4.396 2.991 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.421 1.777 3.695 1.00 0.00 H new ATOM 468 N ASP A 35 -3.389 4.171 -0.708 1.00 0.00 N ATOM 469 CA ASP A 35 -4.767 4.346 -1.151 1.00 0.00 C ATOM 470 C ASP A 35 -5.747 3.914 -0.065 1.00 0.00 C ATOM 471 O ASP A 35 -6.755 4.577 0.176 1.00 0.00 O ATOM 472 CB ASP A 35 -5.019 3.547 -2.430 1.00 0.00 C ATOM 473 CG ASP A 35 -6.074 4.184 -3.313 1.00 0.00 C ATOM 474 OD1 ASP A 35 -5.732 5.120 -4.066 1.00 0.00 O ATOM 475 OD2 ASP A 35 -7.242 3.746 -3.252 1.00 0.00 O ATOM 0 H ASP A 35 -2.768 3.768 -1.410 1.00 0.00 H new ATOM 0 HA ASP A 35 -4.925 5.405 -1.356 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -4.087 3.458 -2.989 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -5.331 2.536 -2.168 1.00 0.00 H new ATOM 480 N GLY A 36 -5.443 2.796 0.588 1.00 0.00 N ATOM 481 CA GLY A 36 -6.307 2.294 1.641 1.00 0.00 C ATOM 482 C GLY A 36 -6.738 3.381 2.605 1.00 0.00 C ATOM 483 O GLY A 36 -7.881 3.839 2.565 1.00 0.00 O ATOM 0 H GLY A 36 -4.614 2.229 0.407 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.190 1.837 1.195 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -5.786 1.510 2.191 1.00 0.00 H new ATOM 487 N CYS A 37 -5.824 3.794 3.476 1.00 0.00 N ATOM 488 CA CYS A 37 -6.115 4.833 4.457 1.00 0.00 C ATOM 489 C CYS A 37 -5.663 6.200 3.952 1.00 0.00 C ATOM 490 O CYS A 37 -6.376 7.193 4.095 1.00 0.00 O ATOM 491 CB CYS A 37 -5.428 4.515 5.786 1.00 0.00 C ATOM 492 SG CYS A 37 -3.623 4.308 5.659 1.00 0.00 S ATOM 0 H CYS A 37 -4.874 3.425 3.523 1.00 0.00 H new ATOM 0 HA CYS A 37 -7.194 4.861 4.611 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.642 5.315 6.494 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.860 3.602 6.197 1.00 0.00 H new ATOM 0 HG CYS A 37 -3.342 3.580 4.619 1.00 0.00 H new ATOM 497 N GLY A 38 -4.473 6.243 3.361 1.00 0.00 N ATOM 498 CA GLY A 38 -3.946 7.492 2.844 1.00 0.00 C ATOM 499 C GLY A 38 -2.731 7.971 3.613 1.00 0.00 C ATOM 500 O GLY A 38 -2.744 9.056 4.196 1.00 0.00 O ATOM 0 H GLY A 38 -3.864 5.435 3.231 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.681 7.364 1.795 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -4.723 8.256 2.886 1.00 0.00 H new ATOM 504 N VAL A 39 -1.677 7.161 3.617 1.00 0.00 N ATOM 505 CA VAL A 39 -0.449 7.508 4.321 1.00 0.00 C ATOM 506 C VAL A 39 0.778 7.193 3.472 1.00 0.00 C ATOM 507 O VAL A 39 0.794 6.215 2.725 1.00 0.00 O ATOM 508 CB VAL A 39 -0.339 6.757 5.661 1.00 0.00 C ATOM 509 CG1 VAL A 39 1.016 7.009 6.305 1.00 0.00 C ATOM 510 CG2 VAL A 39 -1.467 7.168 6.595 1.00 0.00 C ATOM 0 H VAL A 39 -1.649 6.260 3.140 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.487 8.580 4.516 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.429 5.688 5.467 1.00 0.00 H new ATOM 0 HG11 VAL A 39 1.075 6.470 7.251 1.00 0.00 H new ATOM 0 HG12 VAL A 39 1.806 6.661 5.639 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.139 8.077 6.487 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.374 6.628 7.537 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.410 8.240 6.784 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.426 6.931 6.134 1.00 0.00 H new ATOM 520 N TRP A 40 1.804 8.028 3.594 1.00 0.00 N ATOM 521 CA TRP A 40 3.037 7.838 2.838 1.00 0.00 C ATOM 522 C TRP A 40 3.969 6.864 3.551 1.00 0.00 C ATOM 523 O TRP A 40 4.029 6.835 4.781 1.00 0.00 O ATOM 524 CB TRP A 40 3.744 9.178 2.630 1.00 0.00 C ATOM 525 CG TRP A 40 2.947 10.149 1.811 1.00 0.00 C ATOM 526 CD1 TRP A 40 2.051 11.070 2.274 1.00 0.00 C ATOM 527 CD2 TRP A 40 2.974 10.292 0.387 1.00 0.00 C ATOM 528 NE1 TRP A 40 1.519 11.777 1.223 1.00 0.00 N ATOM 529 CE2 TRP A 40 2.069 11.320 0.055 1.00 0.00 C ATOM 530 CE3 TRP A 40 3.675 9.654 -0.640 1.00 0.00 C ATOM 531 CZ2 TRP A 40 1.849 11.721 -1.260 1.00 0.00 C ATOM 532 CZ3 TRP A 40 3.455 10.053 -1.945 1.00 0.00 C ATOM 533 CH2 TRP A 40 2.548 11.079 -2.246 1.00 0.00 C ATOM 0 H TRP A 40 1.807 8.842 4.208 1.00 0.00 H new ATOM 0 HA TRP A 40 2.776 7.418 1.867 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.958 9.623 3.602 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.703 9.003 2.142 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.798 11.220 3.313 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.826 12.522 1.300 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.376 8.863 -0.418 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 1.151 12.511 -1.494 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 3.991 9.566 -2.746 1.00 0.00 H new ATOM 0 HH2 TRP A 40 2.398 11.368 -3.276 1.00 0.00 H new ATOM 544 N HIS A 41 4.693 6.067 2.773 1.00 0.00 N ATOM 545 CA HIS A 41 5.623 5.091 3.331 1.00 0.00 C ATOM 546 C HIS A 41 6.851 4.939 2.439 1.00 0.00 C ATOM 547 O HIS A 41 6.776 5.124 1.224 1.00 0.00 O ATOM 548 CB HIS A 41 4.932 3.738 3.504 1.00 0.00 C ATOM 549 CG HIS A 41 3.598 3.828 4.179 1.00 0.00 C ATOM 550 ND1 HIS A 41 3.407 3.528 5.511 1.00 0.00 N ATOM 551 CD2 HIS A 41 2.386 4.190 3.699 1.00 0.00 C ATOM 552 CE1 HIS A 41 2.135 3.699 5.821 1.00 0.00 C ATOM 553 NE2 HIS A 41 1.493 4.101 4.739 1.00 0.00 N ATOM 0 H HIS A 41 4.654 6.077 1.754 1.00 0.00 H new ATOM 0 HA HIS A 41 5.948 5.452 4.307 1.00 0.00 H new ATOM 0 HB2 HIS A 41 4.804 3.277 2.525 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.580 3.080 4.084 1.00 0.00 H new ATOM 0 HD1 HIS A 41 4.135 3.222 6.156 1.00 0.00 H new ATOM 0 HD2 HIS A 41 2.162 4.493 2.687 1.00 0.00 H new ATOM 0 HE1 HIS A 41 1.694 3.538 6.794 1.00 0.00 H new ATOM 562 N HIS A 42 7.982 4.600 3.050 1.00 0.00 N ATOM 563 CA HIS A 42 9.227 4.423 2.311 1.00 0.00 C ATOM 564 C HIS A 42 9.087 3.318 1.268 1.00 0.00 C ATOM 565 O HIS A 42 8.781 2.172 1.599 1.00 0.00 O ATOM 566 CB HIS A 42 10.371 4.093 3.270 1.00 0.00 C ATOM 567 CG HIS A 42 10.842 5.270 4.068 1.00 0.00 C ATOM 568 ND1 HIS A 42 11.245 5.175 5.383 1.00 0.00 N ATOM 569 CD2 HIS A 42 10.974 6.574 3.729 1.00 0.00 C ATOM 570 CE1 HIS A 42 11.603 6.369 5.819 1.00 0.00 C ATOM 571 NE2 HIS A 42 11.448 7.236 4.835 1.00 0.00 N ATOM 0 H HIS A 42 8.062 4.442 4.055 1.00 0.00 H new ATOM 0 HA HIS A 42 9.452 5.357 1.797 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.047 3.308 3.953 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.209 3.693 2.699 1.00 0.00 H new ATOM 0 HD2 HIS A 42 10.749 7.012 2.768 1.00 0.00 H new ATOM 0 HE1 HIS A 42 11.962 6.598 6.812 1.00 0.00 H new ATOM 0 HE2 HIS A 42 11.648 8.235 4.888 1.00 0.00 H new ATOM 579 N THR A 43 9.313 3.670 0.006 1.00 0.00 N ATOM 580 CA THR A 43 9.210 2.709 -1.085 1.00 0.00 C ATOM 581 C THR A 43 10.269 1.620 -0.960 1.00 0.00 C ATOM 582 O THR A 43 9.967 0.431 -1.072 1.00 0.00 O ATOM 583 CB THR A 43 9.357 3.397 -2.455 1.00 0.00 C ATOM 584 OG1 THR A 43 10.727 3.748 -2.682 1.00 0.00 O ATOM 585 CG2 THR A 43 8.491 4.645 -2.530 1.00 0.00 C ATOM 0 H THR A 43 9.569 4.613 -0.286 1.00 0.00 H new ATOM 0 HA THR A 43 8.220 2.259 -1.017 1.00 0.00 H new ATOM 0 HB THR A 43 9.028 2.699 -3.224 1.00 0.00 H new ATOM 0 HG1 THR A 43 11.202 2.981 -3.064 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.612 5.113 -3.507 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.446 4.372 -2.385 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.794 5.345 -1.752 1.00 0.00 H new ATOM 593 N ARG A 44 11.511 2.032 -0.726 1.00 0.00 N ATOM 594 CA ARG A 44 12.615 1.090 -0.586 1.00 0.00 C ATOM 595 C ARG A 44 12.364 0.126 0.570 1.00 0.00 C ATOM 596 O ARG A 44 12.743 -1.044 0.510 1.00 0.00 O ATOM 597 CB ARG A 44 13.928 1.841 -0.363 1.00 0.00 C ATOM 598 CG ARG A 44 14.011 2.535 0.987 1.00 0.00 C ATOM 599 CD ARG A 44 15.210 3.467 1.061 1.00 0.00 C ATOM 600 NE ARG A 44 16.448 2.746 1.343 1.00 0.00 N ATOM 601 CZ ARG A 44 17.190 2.166 0.405 1.00 0.00 C ATOM 602 NH1 ARG A 44 16.821 2.224 -0.867 1.00 0.00 N ATOM 603 NH2 ARG A 44 18.304 1.528 0.740 1.00 0.00 N ATOM 0 H ARG A 44 11.778 3.012 -0.629 1.00 0.00 H new ATOM 0 HA ARG A 44 12.687 0.513 -1.508 1.00 0.00 H new ATOM 0 HB2 ARG A 44 14.758 1.140 -0.453 1.00 0.00 H new ATOM 0 HB3 ARG A 44 14.051 2.583 -1.152 1.00 0.00 H new ATOM 0 HG2 ARG A 44 13.097 3.102 1.163 1.00 0.00 H new ATOM 0 HG3 ARG A 44 14.080 1.788 1.778 1.00 0.00 H new ATOM 0 HD2 ARG A 44 15.310 4.004 0.118 1.00 0.00 H new ATOM 0 HD3 ARG A 44 15.041 4.214 1.837 1.00 0.00 H new ATOM 0 HE ARG A 44 16.760 2.684 2.312 1.00 0.00 H new ATOM 0 HH11 ARG A 44 15.966 2.715 -1.128 1.00 0.00 H new ATOM 0 HH12 ARG A 44 17.392 1.778 -1.585 1.00 0.00 H new ATOM 0 HH21 ARG A 44 18.591 1.482 1.718 1.00 0.00 H new ATOM 0 HH22 ARG A 44 18.873 1.083 0.020 1.00 0.00 H new ATOM 617 N CYS A 45 11.723 0.626 1.621 1.00 0.00 N ATOM 618 CA CYS A 45 11.422 -0.189 2.792 1.00 0.00 C ATOM 619 C CYS A 45 10.489 -1.340 2.429 1.00 0.00 C ATOM 620 O CYS A 45 10.698 -2.479 2.848 1.00 0.00 O ATOM 621 CB CYS A 45 10.788 0.670 3.888 1.00 0.00 C ATOM 622 SG CYS A 45 11.993 1.554 4.930 1.00 0.00 S ATOM 0 H CYS A 45 11.402 1.592 1.686 1.00 0.00 H new ATOM 0 HA CYS A 45 12.358 -0.607 3.163 1.00 0.00 H new ATOM 0 HB2 CYS A 45 10.122 1.398 3.425 1.00 0.00 H new ATOM 0 HB3 CYS A 45 10.172 0.033 4.523 1.00 0.00 H new ATOM 0 HG CYS A 45 11.536 1.640 6.144 1.00 0.00 H new ATOM 627 N ILE A 46 9.459 -1.034 1.646 1.00 0.00 N ATOM 628 CA ILE A 46 8.494 -2.043 1.225 1.00 0.00 C ATOM 629 C ILE A 46 9.076 -2.939 0.137 1.00 0.00 C ATOM 630 O ILE A 46 8.741 -4.119 0.045 1.00 0.00 O ATOM 631 CB ILE A 46 7.196 -1.398 0.705 1.00 0.00 C ATOM 632 CG1 ILE A 46 7.493 -0.505 -0.502 1.00 0.00 C ATOM 633 CG2 ILE A 46 6.523 -0.597 1.809 1.00 0.00 C ATOM 634 CD1 ILE A 46 6.267 -0.171 -1.322 1.00 0.00 C ATOM 0 H ILE A 46 9.272 -0.096 1.291 1.00 0.00 H new ATOM 0 HA ILE A 46 8.263 -2.646 2.103 1.00 0.00 H new ATOM 0 HB ILE A 46 6.516 -2.189 0.390 1.00 0.00 H new ATOM 0 HG12 ILE A 46 7.951 0.421 -0.155 1.00 0.00 H new ATOM 0 HG13 ILE A 46 8.223 -1.002 -1.141 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.607 -0.147 1.426 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.282 -1.257 2.642 1.00 0.00 H new ATOM 0 HG23 ILE A 46 7.197 0.188 2.151 1.00 0.00 H new ATOM 0 HD11 ILE A 46 6.552 0.464 -2.160 1.00 0.00 H new ATOM 0 HD12 ILE A 46 5.820 -1.091 -1.699 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.544 0.354 -0.698 1.00 0.00 H new ATOM 646 N GLY A 47 9.951 -2.369 -0.687 1.00 0.00 N ATOM 647 CA GLY A 47 10.566 -3.131 -1.757 1.00 0.00 C ATOM 648 C GLY A 47 10.837 -2.287 -2.987 1.00 0.00 C ATOM 649 O GLY A 47 11.948 -2.292 -3.519 1.00 0.00 O ATOM 0 H GLY A 47 10.244 -1.394 -0.632 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.502 -3.561 -1.401 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.916 -3.963 -2.027 1.00 0.00 H new ATOM 653 N ILE A 48 9.821 -1.563 -3.442 1.00 0.00 N ATOM 654 CA ILE A 48 9.955 -0.711 -4.617 1.00 0.00 C ATOM 655 C ILE A 48 10.925 0.436 -4.357 1.00 0.00 C ATOM 656 O ILE A 48 10.698 1.266 -3.478 1.00 0.00 O ATOM 657 CB ILE A 48 8.596 -0.132 -5.051 1.00 0.00 C ATOM 658 CG1 ILE A 48 7.672 -1.251 -5.536 1.00 0.00 C ATOM 659 CG2 ILE A 48 8.789 0.913 -6.141 1.00 0.00 C ATOM 660 CD1 ILE A 48 6.854 -1.881 -4.431 1.00 0.00 C ATOM 0 H ILE A 48 8.895 -1.549 -3.015 1.00 0.00 H new ATOM 0 HA ILE A 48 10.345 -1.338 -5.418 1.00 0.00 H new ATOM 0 HB ILE A 48 8.132 0.350 -4.191 1.00 0.00 H new ATOM 0 HG12 ILE A 48 6.998 -0.852 -6.294 1.00 0.00 H new ATOM 0 HG13 ILE A 48 8.272 -2.023 -6.018 1.00 0.00 H new ATOM 0 HG21 ILE A 48 7.819 1.313 -6.437 1.00 0.00 H new ATOM 0 HG22 ILE A 48 9.415 1.721 -5.763 1.00 0.00 H new ATOM 0 HG23 ILE A 48 9.271 0.454 -7.004 1.00 0.00 H new ATOM 0 HD11 ILE A 48 6.223 -2.666 -4.848 1.00 0.00 H new ATOM 0 HD12 ILE A 48 7.521 -2.311 -3.684 1.00 0.00 H new ATOM 0 HD13 ILE A 48 6.228 -1.121 -3.964 1.00 0.00 H new ATOM 672 N ASN A 49 12.006 0.478 -5.129 1.00 0.00 N ATOM 673 CA ASN A 49 13.010 1.525 -4.982 1.00 0.00 C ATOM 674 C ASN A 49 12.706 2.703 -5.903 1.00 0.00 C ATOM 675 O ASN A 49 12.316 2.519 -7.055 1.00 0.00 O ATOM 676 CB ASN A 49 14.403 0.971 -5.288 1.00 0.00 C ATOM 677 CG ASN A 49 14.934 0.093 -4.171 1.00 0.00 C ATOM 678 OD1 ASN A 49 14.706 0.364 -2.992 1.00 0.00 O ATOM 679 ND2 ASN A 49 15.647 -0.965 -4.538 1.00 0.00 N ATOM 0 H ASN A 49 12.209 -0.201 -5.863 1.00 0.00 H new ATOM 0 HA ASN A 49 12.984 1.876 -3.951 1.00 0.00 H new ATOM 0 HB2 ASN A 49 14.367 0.396 -6.213 1.00 0.00 H new ATOM 0 HB3 ASN A 49 15.092 1.799 -5.454 1.00 0.00 H new ATOM 0 HD21 ASN A 49 16.031 -1.592 -3.831 1.00 0.00 H new ATOM 0 HD22 ASN A 49 15.811 -1.151 -5.527 1.00 0.00 H new ATOM 686 N ASN A 50 12.887 3.914 -5.385 1.00 0.00 N ATOM 687 CA ASN A 50 12.633 5.122 -6.160 1.00 0.00 C ATOM 688 C ASN A 50 13.046 4.932 -7.616 1.00 0.00 C ATOM 689 O ASN A 50 12.397 5.442 -8.529 1.00 0.00 O ATOM 690 CB ASN A 50 13.385 6.309 -5.556 1.00 0.00 C ATOM 691 CG ASN A 50 14.744 5.915 -5.011 1.00 0.00 C ATOM 692 OD1 ASN A 50 15.360 4.958 -5.480 1.00 0.00 O ATOM 693 ND2 ASN A 50 15.220 6.654 -4.015 1.00 0.00 N ATOM 0 H ASN A 50 13.209 4.084 -4.432 1.00 0.00 H new ATOM 0 HA ASN A 50 11.562 5.325 -6.128 1.00 0.00 H new ATOM 0 HB2 ASN A 50 13.511 7.081 -6.316 1.00 0.00 H new ATOM 0 HB3 ASN A 50 12.788 6.745 -4.755 1.00 0.00 H new ATOM 0 HD21 ASN A 50 16.130 6.437 -3.609 1.00 0.00 H new ATOM 0 HD22 ASN A 50 14.676 7.439 -3.657 1.00 0.00 H new ATOM 700 N ALA A 51 14.132 4.194 -7.826 1.00 0.00 N ATOM 701 CA ALA A 51 14.631 3.934 -9.170 1.00 0.00 C ATOM 702 C ALA A 51 13.500 3.517 -10.105 1.00 0.00 C ATOM 703 O ALA A 51 13.353 4.063 -11.198 1.00 0.00 O ATOM 704 CB ALA A 51 15.710 2.862 -9.134 1.00 0.00 C ATOM 0 H ALA A 51 14.683 3.766 -7.082 1.00 0.00 H new ATOM 0 HA ALA A 51 15.064 4.857 -9.555 1.00 0.00 H new ATOM 0 HB1 ALA A 51 16.074 2.678 -10.145 1.00 0.00 H new ATOM 0 HB2 ALA A 51 16.536 3.198 -8.507 1.00 0.00 H new ATOM 0 HB3 ALA A 51 15.295 1.941 -8.725 1.00 0.00 H new ATOM 710 N ASP A 52 12.705 2.547 -9.667 1.00 0.00 N ATOM 711 CA ASP A 52 11.587 2.057 -10.465 1.00 0.00 C ATOM 712 C ASP A 52 10.290 2.756 -10.070 1.00 0.00 C ATOM 713 O ASP A 52 10.232 3.452 -9.056 1.00 0.00 O ATOM 714 CB ASP A 52 11.437 0.544 -10.297 1.00 0.00 C ATOM 715 CG ASP A 52 10.426 -0.048 -11.259 1.00 0.00 C ATOM 716 OD1 ASP A 52 10.724 -0.108 -12.470 1.00 0.00 O ATOM 717 OD2 ASP A 52 9.336 -0.451 -10.801 1.00 0.00 O ATOM 0 H ASP A 52 12.814 2.085 -8.764 1.00 0.00 H new ATOM 0 HA ASP A 52 11.795 2.280 -11.512 1.00 0.00 H new ATOM 0 HB2 ASP A 52 12.405 0.067 -10.452 1.00 0.00 H new ATOM 0 HB3 ASP A 52 11.133 0.323 -9.274 1.00 0.00 H new ATOM 722 N ALA A 53 9.252 2.567 -10.878 1.00 0.00 N ATOM 723 CA ALA A 53 7.956 3.179 -10.612 1.00 0.00 C ATOM 724 C ALA A 53 7.179 2.386 -9.566 1.00 0.00 C ATOM 725 O ALA A 53 7.409 1.190 -9.381 1.00 0.00 O ATOM 726 CB ALA A 53 7.151 3.290 -11.899 1.00 0.00 C ATOM 0 H ALA A 53 9.283 1.995 -11.722 1.00 0.00 H new ATOM 0 HA ALA A 53 8.128 4.180 -10.217 1.00 0.00 H new ATOM 0 HB1 ALA A 53 6.185 3.749 -11.686 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.695 3.905 -12.616 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.996 2.296 -12.318 1.00 0.00 H new ATOM 732 N LEU A 54 6.259 3.059 -8.884 1.00 0.00 N ATOM 733 CA LEU A 54 5.447 2.417 -7.856 1.00 0.00 C ATOM 734 C LEU A 54 4.040 2.132 -8.371 1.00 0.00 C ATOM 735 O LEU A 54 3.590 2.702 -9.365 1.00 0.00 O ATOM 736 CB LEU A 54 5.377 3.301 -6.609 1.00 0.00 C ATOM 737 CG LEU A 54 5.510 4.806 -6.844 1.00 0.00 C ATOM 738 CD1 LEU A 54 4.926 5.583 -5.675 1.00 0.00 C ATOM 739 CD2 LEU A 54 6.968 5.184 -7.063 1.00 0.00 C ATOM 0 H LEU A 54 6.057 4.049 -9.024 1.00 0.00 H new ATOM 0 HA LEU A 54 5.917 1.468 -7.596 1.00 0.00 H new ATOM 0 HB2 LEU A 54 4.427 3.114 -6.109 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.165 2.990 -5.923 1.00 0.00 H new ATOM 0 HG LEU A 54 4.949 5.065 -7.742 1.00 0.00 H new ATOM 0 HD11 LEU A 54 5.030 6.652 -5.860 1.00 0.00 H new ATOM 0 HD12 LEU A 54 3.870 5.335 -5.564 1.00 0.00 H new ATOM 0 HD13 LEU A 54 5.458 5.320 -4.761 1.00 0.00 H new ATOM 0 HD21 LEU A 54 7.044 6.259 -7.229 1.00 0.00 H new ATOM 0 HD22 LEU A 54 7.551 4.910 -6.184 1.00 0.00 H new ATOM 0 HD23 LEU A 54 7.354 4.654 -7.934 1.00 0.00 H new ATOM 751 N PRO A 55 3.328 1.231 -7.678 1.00 0.00 N ATOM 752 CA PRO A 55 1.960 0.852 -8.046 1.00 0.00 C ATOM 753 C PRO A 55 0.961 1.978 -7.799 1.00 0.00 C ATOM 754 O PRO A 55 1.148 2.802 -6.905 1.00 0.00 O ATOM 755 CB PRO A 55 1.663 -0.337 -7.129 1.00 0.00 C ATOM 756 CG PRO A 55 2.556 -0.141 -5.953 1.00 0.00 C ATOM 757 CD PRO A 55 3.802 0.513 -6.483 1.00 0.00 C ATOM 0 HA PRO A 55 1.872 0.621 -9.108 1.00 0.00 H new ATOM 0 HB2 PRO A 55 0.615 -0.355 -6.831 1.00 0.00 H new ATOM 0 HB3 PRO A 55 1.869 -1.284 -7.629 1.00 0.00 H new ATOM 0 HG2 PRO A 55 2.077 0.485 -5.200 1.00 0.00 H new ATOM 0 HG3 PRO A 55 2.788 -1.093 -5.476 1.00 0.00 H new ATOM 0 HD2 PRO A 55 4.240 1.193 -5.753 1.00 0.00 H new ATOM 0 HD3 PRO A 55 4.567 -0.222 -6.733 1.00 0.00 H new ATOM 765 N SER A 56 -0.102 2.005 -8.598 1.00 0.00 N ATOM 766 CA SER A 56 -1.129 3.031 -8.468 1.00 0.00 C ATOM 767 C SER A 56 -1.843 2.918 -7.124 1.00 0.00 C ATOM 768 O SER A 56 -2.242 3.922 -6.533 1.00 0.00 O ATOM 769 CB SER A 56 -2.143 2.915 -9.608 1.00 0.00 C ATOM 770 OG SER A 56 -1.663 3.546 -10.783 1.00 0.00 O ATOM 0 H SER A 56 -0.274 1.328 -9.341 1.00 0.00 H new ATOM 0 HA SER A 56 -0.643 4.005 -8.521 1.00 0.00 H new ATOM 0 HB2 SER A 56 -2.346 1.864 -9.813 1.00 0.00 H new ATOM 0 HB3 SER A 56 -3.087 3.369 -9.307 1.00 0.00 H new ATOM 0 HG SER A 56 -2.328 3.457 -11.497 1.00 0.00 H new ATOM 776 N LYS A 57 -2.001 1.688 -6.647 1.00 0.00 N ATOM 777 CA LYS A 57 -2.665 1.441 -5.373 1.00 0.00 C ATOM 778 C LYS A 57 -1.778 0.615 -4.448 1.00 0.00 C ATOM 779 O LYS A 57 -1.371 -0.495 -4.790 1.00 0.00 O ATOM 780 CB LYS A 57 -3.996 0.719 -5.599 1.00 0.00 C ATOM 781 CG LYS A 57 -4.953 1.477 -6.503 1.00 0.00 C ATOM 782 CD LYS A 57 -6.118 0.604 -6.939 1.00 0.00 C ATOM 783 CE LYS A 57 -7.078 0.342 -5.789 1.00 0.00 C ATOM 784 NZ LYS A 57 -8.342 -0.293 -6.256 1.00 0.00 N ATOM 0 H LYS A 57 -1.678 0.846 -7.124 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.857 2.404 -4.900 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.799 -0.261 -6.033 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -4.476 0.550 -4.635 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -5.331 2.355 -5.979 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.417 1.836 -7.382 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -6.651 1.089 -7.757 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -5.740 -0.344 -7.322 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.597 -0.304 -5.054 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -7.308 1.281 -5.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -8.970 -0.455 -5.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -8.814 0.334 -6.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -8.126 -1.202 -6.713 1.00 0.00 H new ATOM 798 N PHE A 58 -1.482 1.163 -3.274 1.00 0.00 N ATOM 799 CA PHE A 58 -0.643 0.476 -2.299 1.00 0.00 C ATOM 800 C PHE A 58 -1.297 0.479 -0.920 1.00 0.00 C ATOM 801 O PHE A 58 -1.814 1.501 -0.468 1.00 0.00 O ATOM 802 CB PHE A 58 0.735 1.139 -2.224 1.00 0.00 C ATOM 803 CG PHE A 58 1.457 0.875 -0.933 1.00 0.00 C ATOM 804 CD1 PHE A 58 2.055 -0.352 -0.697 1.00 0.00 C ATOM 805 CD2 PHE A 58 1.538 1.855 0.043 1.00 0.00 C ATOM 806 CE1 PHE A 58 2.719 -0.597 0.490 1.00 0.00 C ATOM 807 CE2 PHE A 58 2.202 1.616 1.232 1.00 0.00 C ATOM 808 CZ PHE A 58 2.794 0.388 1.455 1.00 0.00 C ATOM 0 H PHE A 58 -1.811 2.081 -2.975 1.00 0.00 H new ATOM 0 HA PHE A 58 -0.525 -0.558 -2.623 1.00 0.00 H new ATOM 0 HB2 PHE A 58 1.347 0.782 -3.053 1.00 0.00 H new ATOM 0 HB3 PHE A 58 0.619 2.215 -2.353 1.00 0.00 H new ATOM 0 HD1 PHE A 58 2.002 -1.126 -1.449 1.00 0.00 H new ATOM 0 HD2 PHE A 58 1.077 2.817 -0.127 1.00 0.00 H new ATOM 0 HE1 PHE A 58 3.179 -1.559 0.663 1.00 0.00 H new ATOM 0 HE2 PHE A 58 2.258 2.388 1.985 1.00 0.00 H new ATOM 0 HZ PHE A 58 3.314 0.199 2.382 1.00 0.00 H new ATOM 818 N LEU A 59 -1.270 -0.672 -0.257 1.00 0.00 N ATOM 819 CA LEU A 59 -1.860 -0.804 1.070 1.00 0.00 C ATOM 820 C LEU A 59 -0.780 -0.989 2.131 1.00 0.00 C ATOM 821 O LEU A 59 0.307 -1.492 1.844 1.00 0.00 O ATOM 822 CB LEU A 59 -2.831 -1.985 1.103 1.00 0.00 C ATOM 823 CG LEU A 59 -4.167 -1.777 0.388 1.00 0.00 C ATOM 824 CD1 LEU A 59 -4.944 -3.082 0.318 1.00 0.00 C ATOM 825 CD2 LEU A 59 -4.985 -0.703 1.090 1.00 0.00 C ATOM 0 H LEU A 59 -0.846 -1.527 -0.617 1.00 0.00 H new ATOM 0 HA LEU A 59 -2.406 0.113 1.290 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -2.336 -2.849 0.660 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -3.034 -2.233 2.145 1.00 0.00 H new ATOM 0 HG LEU A 59 -3.965 -1.444 -0.630 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -5.892 -2.914 -0.194 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -4.362 -3.823 -0.230 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -5.136 -3.445 1.327 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -5.932 -0.568 0.568 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -5.178 -1.007 2.119 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -4.432 0.236 1.087 1.00 0.00 H new ATOM 837 N CYS A 60 -1.086 -0.582 3.358 1.00 0.00 N ATOM 838 CA CYS A 60 -0.143 -0.704 4.463 1.00 0.00 C ATOM 839 C CYS A 60 -0.563 -1.820 5.415 1.00 0.00 C ATOM 840 O CYS A 60 -1.750 -2.117 5.556 1.00 0.00 O ATOM 841 CB CYS A 60 -0.042 0.619 5.223 1.00 0.00 C ATOM 842 SG CYS A 60 -1.544 1.057 6.157 1.00 0.00 S ATOM 0 H CYS A 60 -1.981 -0.164 3.612 1.00 0.00 H new ATOM 0 HA CYS A 60 0.834 -0.952 4.049 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.800 0.566 5.914 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.178 1.417 4.514 1.00 0.00 H new ATOM 0 HG CYS A 60 -2.594 0.811 5.431 1.00 0.00 H new ATOM 847 N PHE A 61 0.418 -2.434 6.068 1.00 0.00 N ATOM 848 CA PHE A 61 0.152 -3.518 7.007 1.00 0.00 C ATOM 849 C PHE A 61 -1.163 -3.285 7.746 1.00 0.00 C ATOM 850 O PHE A 61 -2.029 -4.159 7.783 1.00 0.00 O ATOM 851 CB PHE A 61 1.299 -3.645 8.011 1.00 0.00 C ATOM 852 CG PHE A 61 1.624 -2.359 8.716 1.00 0.00 C ATOM 853 CD1 PHE A 61 2.398 -1.391 8.097 1.00 0.00 C ATOM 854 CD2 PHE A 61 1.155 -2.119 9.997 1.00 0.00 C ATOM 855 CE1 PHE A 61 2.699 -0.207 8.744 1.00 0.00 C ATOM 856 CE2 PHE A 61 1.452 -0.937 10.649 1.00 0.00 C ATOM 857 CZ PHE A 61 2.225 0.020 10.021 1.00 0.00 C ATOM 0 H PHE A 61 1.405 -2.199 5.964 1.00 0.00 H new ATOM 0 HA PHE A 61 0.071 -4.445 6.440 1.00 0.00 H new ATOM 0 HB2 PHE A 61 1.040 -4.401 8.752 1.00 0.00 H new ATOM 0 HB3 PHE A 61 2.189 -4.000 7.491 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.770 -1.563 7.098 1.00 0.00 H new ATOM 0 HD2 PHE A 61 0.550 -2.864 10.492 1.00 0.00 H new ATOM 0 HE1 PHE A 61 3.304 0.540 8.251 1.00 0.00 H new ATOM 0 HE2 PHE A 61 1.080 -0.762 11.648 1.00 0.00 H new ATOM 0 HZ PHE A 61 2.458 0.945 10.528 1.00 0.00 H new ATOM 867 N ARG A 62 -1.302 -2.101 8.334 1.00 0.00 N ATOM 868 CA ARG A 62 -2.509 -1.754 9.074 1.00 0.00 C ATOM 869 C ARG A 62 -3.757 -2.017 8.235 1.00 0.00 C ATOM 870 O ARG A 62 -4.653 -2.753 8.650 1.00 0.00 O ATOM 871 CB ARG A 62 -2.468 -0.285 9.498 1.00 0.00 C ATOM 872 CG ARG A 62 -1.746 -0.051 10.815 1.00 0.00 C ATOM 873 CD ARG A 62 -2.671 -0.264 12.003 1.00 0.00 C ATOM 874 NE ARG A 62 -2.217 0.459 13.188 1.00 0.00 N ATOM 875 CZ ARG A 62 -3.010 0.775 14.205 1.00 0.00 C ATOM 876 NH1 ARG A 62 -4.291 0.433 14.182 1.00 0.00 N ATOM 877 NH2 ARG A 62 -2.523 1.435 15.248 1.00 0.00 N ATOM 0 H ARG A 62 -0.594 -1.367 8.312 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.552 -2.382 9.964 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -1.978 0.296 8.717 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -3.488 0.089 9.581 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -0.895 -0.727 10.890 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -1.350 0.964 10.839 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -3.677 0.064 11.742 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -2.731 -1.329 12.229 1.00 0.00 H new ATOM 0 HE ARG A 62 -1.237 0.736 13.237 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -4.669 -0.074 13.382 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -4.898 0.677 14.965 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -1.538 1.700 15.269 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -3.133 1.677 16.029 1.00 0.00 H new ATOM 891 N CYS A 63 -3.808 -1.410 7.054 1.00 0.00 N ATOM 892 CA CYS A 63 -4.944 -1.578 6.157 1.00 0.00 C ATOM 893 C CYS A 63 -5.341 -3.047 6.049 1.00 0.00 C ATOM 894 O CYS A 63 -6.516 -3.394 6.175 1.00 0.00 O ATOM 895 CB CYS A 63 -4.611 -1.026 4.769 1.00 0.00 C ATOM 896 SG CYS A 63 -4.987 0.745 4.563 1.00 0.00 S ATOM 0 H CYS A 63 -3.075 -0.797 6.696 1.00 0.00 H new ATOM 0 HA CYS A 63 -5.785 -1.022 6.571 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -3.551 -1.187 4.570 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -5.165 -1.594 4.021 1.00 0.00 H new ATOM 0 HG CYS A 63 -4.147 1.272 3.722 1.00 0.00 H new ATOM 901 N ILE A 64 -4.354 -3.905 5.817 1.00 0.00 N ATOM 902 CA ILE A 64 -4.600 -5.337 5.695 1.00 0.00 C ATOM 903 C ILE A 64 -5.724 -5.783 6.623 1.00 0.00 C ATOM 904 O ILE A 64 -6.501 -6.676 6.288 1.00 0.00 O ATOM 905 CB ILE A 64 -3.334 -6.155 6.011 1.00 0.00 C ATOM 906 CG1 ILE A 64 -2.187 -5.737 5.088 1.00 0.00 C ATOM 907 CG2 ILE A 64 -3.616 -7.643 5.872 1.00 0.00 C ATOM 908 CD1 ILE A 64 -2.491 -5.931 3.620 1.00 0.00 C ATOM 0 H ILE A 64 -3.377 -3.634 5.710 1.00 0.00 H new ATOM 0 HA ILE A 64 -4.892 -5.519 4.661 1.00 0.00 H new ATOM 0 HB ILE A 64 -3.039 -5.956 7.041 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -1.952 -4.688 5.266 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -1.297 -6.311 5.345 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -2.711 -8.207 6.099 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -4.406 -7.930 6.566 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -3.933 -7.860 4.852 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -1.634 -5.614 3.026 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -2.697 -6.984 3.427 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -3.362 -5.335 3.347 1.00 0.00 H new ATOM 920 N GLU A 65 -5.805 -5.153 7.791 1.00 0.00 N ATOM 921 CA GLU A 65 -6.836 -5.485 8.768 1.00 0.00 C ATOM 922 C GLU A 65 -8.086 -4.638 8.549 1.00 0.00 C ATOM 923 O GLU A 65 -9.210 -5.137 8.623 1.00 0.00 O ATOM 924 CB GLU A 65 -6.309 -5.278 10.189 1.00 0.00 C ATOM 925 CG GLU A 65 -5.410 -6.403 10.675 1.00 0.00 C ATOM 926 CD GLU A 65 -5.345 -6.486 12.188 1.00 0.00 C ATOM 927 OE1 GLU A 65 -6.343 -6.917 12.802 1.00 0.00 O ATOM 928 OE2 GLU A 65 -4.295 -6.119 12.756 1.00 0.00 O ATOM 0 H GLU A 65 -5.170 -4.411 8.084 1.00 0.00 H new ATOM 0 HA GLU A 65 -7.101 -6.534 8.636 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -5.756 -4.339 10.229 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -7.154 -5.180 10.870 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -5.774 -7.351 10.278 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -4.405 -6.257 10.279 1.00 0.00 H new ATOM 935 N LEU A 66 -7.883 -3.353 8.278 1.00 0.00 N ATOM 936 CA LEU A 66 -8.992 -2.434 8.049 1.00 0.00 C ATOM 937 C LEU A 66 -9.886 -2.932 6.917 1.00 0.00 C ATOM 938 O LEU A 66 -11.112 -2.856 7.002 1.00 0.00 O ATOM 939 CB LEU A 66 -8.464 -1.037 7.719 1.00 0.00 C ATOM 940 CG LEU A 66 -9.506 -0.016 7.263 1.00 0.00 C ATOM 941 CD1 LEU A 66 -10.360 0.436 8.438 1.00 0.00 C ATOM 942 CD2 LEU A 66 -8.831 1.177 6.603 1.00 0.00 C ATOM 0 H LEU A 66 -6.960 -2.924 8.212 1.00 0.00 H new ATOM 0 HA LEU A 66 -9.585 -2.385 8.962 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -7.961 -0.643 8.602 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -7.710 -1.131 6.937 1.00 0.00 H new ATOM 0 HG LEU A 66 -10.156 -0.492 6.529 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -11.096 1.163 8.094 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -10.873 -0.425 8.867 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -9.724 0.894 9.195 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -9.588 1.893 6.285 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -8.157 1.654 7.315 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -8.263 0.840 5.736 1.00 0.00 H new ATOM 954 N SER A 67 -9.264 -3.444 5.860 1.00 0.00 N ATOM 955 CA SER A 67 -10.003 -3.953 4.710 1.00 0.00 C ATOM 956 C SER A 67 -11.245 -4.717 5.158 1.00 0.00 C ATOM 957 O SER A 67 -11.155 -5.679 5.920 1.00 0.00 O ATOM 958 CB SER A 67 -9.109 -4.862 3.865 1.00 0.00 C ATOM 959 OG SER A 67 -8.714 -6.011 4.594 1.00 0.00 O ATOM 0 H SER A 67 -8.250 -3.517 5.776 1.00 0.00 H new ATOM 0 HA SER A 67 -10.319 -3.102 4.106 1.00 0.00 H new ATOM 0 HB2 SER A 67 -9.642 -5.165 2.964 1.00 0.00 H new ATOM 0 HB3 SER A 67 -8.226 -4.311 3.543 1.00 0.00 H new ATOM 0 HG SER A 67 -7.854 -5.841 5.032 1.00 0.00 H new