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 19 CYS SG : rot 1:sc= 0.81 USER MOD Set 1.2: A 21 CYS SG : rot -84:sc= 0.463 USER MOD Set 1.3: A 23 THR OG1 : rot 88:sc= 0.786 USER MOD Set 1.4: A 41 HIS :FLIP no HD1:sc= -1.67 F(o=-2.9!,f=-0.31) USER MOD Set 1.5: A 42 HIS :FLIP no HD1:sc= -0.052 F(o=-1.5,f=-0.31) USER MOD Set 1.6: A 45 CYS SG : rot 170:sc= -0.644 USER MOD Set 2.1: A 34 CYS SG : rot 50:sc= 2.02 USER MOD Set 2.2: A 37 CYS SG : rot 38:sc= 0.461 USER MOD Set 2.3: A 60 CYS SG : rot -66:sc= 0.485 USER MOD Set 2.4: A 63 CYS SG : rot 149:sc= 0.989 USER MOD Single : A 20 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 31 MET CE :methyl -109:sc= -1.53 (180deg=-5.24!) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.00141 USER MOD Single : A 49 ASN : amide:sc= -0.121 X(o=-0.12,f=-0.038) USER MOD Single : A 50 ASN : amide:sc= -0.037 K(o=-0.037,f=-0.91) 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 99:sc= 0.0291 USER MOD ----------------------------------------------------------------- ATOM 217 N VAL A 17 3.672 11.400 6.865 1.00 0.00 N ATOM 218 CA VAL A 17 4.907 10.749 6.444 1.00 0.00 C ATOM 219 C VAL A 17 5.571 10.024 7.609 1.00 0.00 C ATOM 220 O VAL A 17 6.522 10.528 8.206 1.00 0.00 O ATOM 221 CB VAL A 17 5.902 11.763 5.850 1.00 0.00 C ATOM 222 CG1 VAL A 17 7.189 11.067 5.433 1.00 0.00 C ATOM 223 CG2 VAL A 17 5.277 12.496 4.673 1.00 0.00 C ATOM 0 HA VAL A 17 4.637 10.024 5.676 1.00 0.00 H new ATOM 0 HB VAL A 17 6.147 12.498 6.617 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.880 11.799 5.016 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.644 10.593 6.302 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.966 10.309 4.682 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.994 13.209 4.266 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.002 11.777 3.901 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.387 13.028 5.007 1.00 0.00 H new ATOM 233 N ASP A 18 5.063 8.838 7.927 1.00 0.00 N ATOM 234 CA ASP A 18 5.608 8.041 9.021 1.00 0.00 C ATOM 235 C ASP A 18 6.134 6.704 8.509 1.00 0.00 C ATOM 236 O ASP A 18 5.602 6.140 7.553 1.00 0.00 O ATOM 237 CB ASP A 18 4.540 7.808 10.091 1.00 0.00 C ATOM 238 CG ASP A 18 5.132 7.344 11.407 1.00 0.00 C ATOM 239 OD1 ASP A 18 5.278 6.118 11.593 1.00 0.00 O ATOM 240 OD2 ASP A 18 5.448 8.208 12.253 1.00 0.00 O ATOM 0 H ASP A 18 4.275 8.407 7.443 1.00 0.00 H new ATOM 0 HA ASP A 18 6.438 8.592 9.462 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.983 8.731 10.252 1.00 0.00 H new ATOM 0 HB3 ASP A 18 3.828 7.064 9.734 1.00 0.00 H new ATOM 245 N CYS A 19 7.184 6.203 9.151 1.00 0.00 N ATOM 246 CA CYS A 19 7.785 4.933 8.761 1.00 0.00 C ATOM 247 C CYS A 19 8.440 4.251 9.958 1.00 0.00 C ATOM 248 O CYS A 19 8.552 4.835 11.036 1.00 0.00 O ATOM 249 CB CYS A 19 8.820 5.153 7.656 1.00 0.00 C ATOM 250 SG CYS A 19 9.087 3.701 6.588 1.00 0.00 S ATOM 0 H CYS A 19 7.637 6.657 9.944 1.00 0.00 H new ATOM 0 HA CYS A 19 6.993 4.285 8.385 1.00 0.00 H new ATOM 0 HB2 CYS A 19 8.502 5.992 7.037 1.00 0.00 H new ATOM 0 HB3 CYS A 19 9.769 5.434 8.112 1.00 0.00 H new ATOM 0 HG CYS A 19 8.309 2.732 6.970 1.00 0.00 H new ATOM 255 N LYS A 20 8.873 3.010 9.762 1.00 0.00 N ATOM 256 CA LYS A 20 9.519 2.247 10.823 1.00 0.00 C ATOM 257 C LYS A 20 11.012 2.553 10.881 1.00 0.00 C ATOM 258 O LYS A 20 11.596 2.644 11.962 1.00 0.00 O ATOM 259 CB LYS A 20 9.303 0.748 10.605 1.00 0.00 C ATOM 260 CG LYS A 20 9.953 0.217 9.340 1.00 0.00 C ATOM 261 CD LYS A 20 9.768 -1.286 9.206 1.00 0.00 C ATOM 262 CE LYS A 20 10.633 -2.044 10.201 1.00 0.00 C ATOM 263 NZ LYS A 20 10.615 -3.511 9.945 1.00 0.00 N ATOM 0 H LYS A 20 8.788 2.511 8.877 1.00 0.00 H new ATOM 0 HA LYS A 20 9.069 2.539 11.772 1.00 0.00 H new ATOM 0 HB2 LYS A 20 9.699 0.204 11.463 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.233 0.546 10.566 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.523 0.716 8.472 1.00 0.00 H new ATOM 0 HG3 LYS A 20 11.017 0.454 9.349 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.720 -1.540 9.365 1.00 0.00 H new ATOM 0 HD3 LYS A 20 10.021 -1.596 8.192 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.658 -1.678 10.144 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.280 -1.847 11.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.216 -3.993 10.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.640 -3.865 10.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.976 -3.701 8.988 1.00 0.00 H new ATOM 277 N CYS A 21 11.625 2.712 9.713 1.00 0.00 N ATOM 278 CA CYS A 21 13.050 3.009 9.631 1.00 0.00 C ATOM 279 C CYS A 21 13.449 4.051 10.672 1.00 0.00 C ATOM 280 O CYS A 21 14.469 3.911 11.346 1.00 0.00 O ATOM 281 CB CYS A 21 13.408 3.508 8.230 1.00 0.00 C ATOM 282 SG CYS A 21 12.341 4.855 7.625 1.00 0.00 S ATOM 0 H CYS A 21 11.157 2.640 8.810 1.00 0.00 H new ATOM 0 HA CYS A 21 13.600 2.090 9.834 1.00 0.00 H new ATOM 0 HB2 CYS A 21 14.443 3.851 8.232 1.00 0.00 H new ATOM 0 HB3 CYS A 21 13.351 2.672 7.533 1.00 0.00 H new ATOM 0 HG CYS A 21 11.257 4.353 7.112 1.00 0.00 H new ATOM 287 N GLY A 22 12.637 5.096 10.797 1.00 0.00 N ATOM 288 CA GLY A 22 12.923 6.146 11.757 1.00 0.00 C ATOM 289 C GLY A 22 12.837 7.530 11.145 1.00 0.00 C ATOM 290 O GLY A 22 13.529 8.453 11.577 1.00 0.00 O ATOM 0 H GLY A 22 11.787 5.234 10.251 1.00 0.00 H new ATOM 0 HA2 GLY A 22 12.221 6.075 12.588 1.00 0.00 H new ATOM 0 HA3 GLY A 22 13.921 5.996 12.169 1.00 0.00 H new ATOM 294 N THR A 23 11.987 7.677 10.134 1.00 0.00 N ATOM 295 CA THR A 23 11.815 8.958 9.460 1.00 0.00 C ATOM 296 C THR A 23 10.492 9.610 9.846 1.00 0.00 C ATOM 297 O THR A 23 9.474 8.933 9.994 1.00 0.00 O ATOM 298 CB THR A 23 11.868 8.798 7.929 1.00 0.00 C ATOM 299 OG1 THR A 23 13.062 8.104 7.549 1.00 0.00 O ATOM 300 CG2 THR A 23 11.822 10.154 7.241 1.00 0.00 C ATOM 0 H THR A 23 11.407 6.924 9.764 1.00 0.00 H new ATOM 0 HA THR A 23 12.638 9.597 9.780 1.00 0.00 H new ATOM 0 HB THR A 23 10.998 8.220 7.616 1.00 0.00 H new ATOM 0 HG1 THR A 23 12.896 7.138 7.559 1.00 0.00 H new ATOM 0 HG21 THR A 23 11.861 10.015 6.161 1.00 0.00 H new ATOM 0 HG22 THR A 23 10.898 10.666 7.508 1.00 0.00 H new ATOM 0 HG23 THR A 23 12.675 10.753 7.561 1.00 0.00 H new ATOM 308 N LYS A 24 10.513 10.928 10.007 1.00 0.00 N ATOM 309 CA LYS A 24 9.314 11.673 10.374 1.00 0.00 C ATOM 310 C LYS A 24 8.910 12.636 9.262 1.00 0.00 C ATOM 311 O LYS A 24 7.758 13.063 9.185 1.00 0.00 O ATOM 312 CB LYS A 24 9.548 12.448 11.673 1.00 0.00 C ATOM 313 CG LYS A 24 10.774 13.344 11.635 1.00 0.00 C ATOM 314 CD LYS A 24 10.668 14.478 12.640 1.00 0.00 C ATOM 315 CE LYS A 24 11.131 14.043 14.022 1.00 0.00 C ATOM 316 NZ LYS A 24 11.234 15.195 14.961 1.00 0.00 N ATOM 0 H LYS A 24 11.347 11.503 9.889 1.00 0.00 H new ATOM 0 HA LYS A 24 8.505 10.959 10.524 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.670 13.057 11.886 1.00 0.00 H new ATOM 0 HB3 LYS A 24 9.651 11.740 12.495 1.00 0.00 H new ATOM 0 HG2 LYS A 24 11.665 12.752 11.846 1.00 0.00 H new ATOM 0 HG3 LYS A 24 10.894 13.755 10.633 1.00 0.00 H new ATOM 0 HD2 LYS A 24 11.270 15.322 12.303 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.636 14.823 12.693 1.00 0.00 H new ATOM 0 HE2 LYS A 24 10.434 13.308 14.424 1.00 0.00 H new ATOM 0 HE3 LYS A 24 12.101 13.552 13.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.552 14.857 15.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.918 15.885 14.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.303 15.649 15.057 1.00 0.00 H new ATOM 330 N ASP A 25 9.865 12.973 8.402 1.00 0.00 N ATOM 331 CA ASP A 25 9.607 13.883 7.292 1.00 0.00 C ATOM 332 C ASP A 25 10.347 13.432 6.036 1.00 0.00 C ATOM 333 O ASP A 25 11.107 12.464 6.065 1.00 0.00 O ATOM 334 CB ASP A 25 10.028 15.306 7.663 1.00 0.00 C ATOM 335 CG ASP A 25 9.174 15.892 8.770 1.00 0.00 C ATOM 336 OD1 ASP A 25 8.054 16.357 8.472 1.00 0.00 O ATOM 337 OD2 ASP A 25 9.626 15.887 9.935 1.00 0.00 O ATOM 0 H ASP A 25 10.824 12.630 8.452 1.00 0.00 H new ATOM 0 HA ASP A 25 8.537 13.871 7.086 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.072 15.303 7.976 1.00 0.00 H new ATOM 0 HB3 ASP A 25 9.962 15.943 6.781 1.00 0.00 H new ATOM 342 N ASP A 26 10.119 14.140 4.935 1.00 0.00 N ATOM 343 CA ASP A 26 10.763 13.812 3.669 1.00 0.00 C ATOM 344 C ASP A 26 12.270 14.034 3.753 1.00 0.00 C ATOM 345 O ASP A 26 12.738 15.171 3.811 1.00 0.00 O ATOM 346 CB ASP A 26 10.173 14.657 2.538 1.00 0.00 C ATOM 347 CG ASP A 26 8.786 14.198 2.136 1.00 0.00 C ATOM 348 OD1 ASP A 26 8.650 13.038 1.692 1.00 0.00 O ATOM 349 OD2 ASP A 26 7.836 14.997 2.265 1.00 0.00 O ATOM 0 H ASP A 26 9.493 14.944 4.894 1.00 0.00 H new ATOM 0 HA ASP A 26 10.580 12.758 3.458 1.00 0.00 H new ATOM 0 HB2 ASP A 26 10.131 15.700 2.852 1.00 0.00 H new ATOM 0 HB3 ASP A 26 10.833 14.611 1.672 1.00 0.00 H new ATOM 354 N ASP A 27 13.024 12.940 3.759 1.00 0.00 N ATOM 355 CA ASP A 27 14.479 13.014 3.836 1.00 0.00 C ATOM 356 C ASP A 27 15.089 13.179 2.448 1.00 0.00 C ATOM 357 O ASP A 27 15.857 14.108 2.202 1.00 0.00 O ATOM 358 CB ASP A 27 15.040 11.760 4.508 1.00 0.00 C ATOM 359 CG ASP A 27 14.761 11.727 5.998 1.00 0.00 C ATOM 360 OD1 ASP A 27 13.851 12.454 6.447 1.00 0.00 O ATOM 361 OD2 ASP A 27 15.453 10.974 6.715 1.00 0.00 O ATOM 0 H ASP A 27 12.652 11.991 3.711 1.00 0.00 H new ATOM 0 HA ASP A 27 14.743 13.886 4.435 1.00 0.00 H new ATOM 0 HB2 ASP A 27 14.606 10.876 4.041 1.00 0.00 H new ATOM 0 HB3 ASP A 27 16.116 11.713 4.342 1.00 0.00 H new ATOM 366 N GLY A 28 14.741 12.269 1.542 1.00 0.00 N ATOM 367 CA GLY A 28 15.265 12.330 0.190 1.00 0.00 C ATOM 368 C GLY A 28 14.656 11.279 -0.716 1.00 0.00 C ATOM 369 O GLY A 28 14.447 11.520 -1.904 1.00 0.00 O ATOM 0 H GLY A 28 14.106 11.491 1.721 1.00 0.00 H new ATOM 0 HA2 GLY A 28 15.074 13.319 -0.226 1.00 0.00 H new ATOM 0 HA3 GLY A 28 16.347 12.199 0.217 1.00 0.00 H new ATOM 373 N GLU A 29 14.372 10.108 -0.153 1.00 0.00 N ATOM 374 CA GLU A 29 13.786 9.015 -0.920 1.00 0.00 C ATOM 375 C GLU A 29 12.292 9.243 -1.138 1.00 0.00 C ATOM 376 O GLU A 29 11.618 9.848 -0.304 1.00 0.00 O ATOM 377 CB GLU A 29 14.010 7.682 -0.204 1.00 0.00 C ATOM 378 CG GLU A 29 15.442 7.180 -0.287 1.00 0.00 C ATOM 379 CD GLU A 29 16.325 7.751 0.806 1.00 0.00 C ATOM 380 OE1 GLU A 29 15.788 8.104 1.878 1.00 0.00 O ATOM 381 OE2 GLU A 29 17.551 7.846 0.591 1.00 0.00 O ATOM 0 H GLU A 29 14.538 9.893 0.830 1.00 0.00 H new ATOM 0 HA GLU A 29 14.277 8.984 -1.892 1.00 0.00 H new ATOM 0 HB2 GLU A 29 13.732 7.791 0.844 1.00 0.00 H new ATOM 0 HB3 GLU A 29 13.346 6.932 -0.633 1.00 0.00 H new ATOM 0 HG2 GLU A 29 15.446 6.092 -0.221 1.00 0.00 H new ATOM 0 HG3 GLU A 29 15.859 7.442 -1.260 1.00 0.00 H new ATOM 388 N ARG A 30 11.783 8.754 -2.264 1.00 0.00 N ATOM 389 CA ARG A 30 10.371 8.905 -2.593 1.00 0.00 C ATOM 390 C ARG A 30 9.517 7.940 -1.777 1.00 0.00 C ATOM 391 O ARG A 30 9.986 6.883 -1.357 1.00 0.00 O ATOM 392 CB ARG A 30 10.145 8.666 -4.087 1.00 0.00 C ATOM 393 CG ARG A 30 8.713 8.293 -4.434 1.00 0.00 C ATOM 394 CD ARG A 30 8.424 8.507 -5.912 1.00 0.00 C ATOM 395 NE ARG A 30 9.377 7.800 -6.763 1.00 0.00 N ATOM 396 CZ ARG A 30 9.122 7.453 -8.020 1.00 0.00 C ATOM 397 NH1 ARG A 30 7.951 7.747 -8.568 1.00 0.00 N ATOM 398 NH2 ARG A 30 10.040 6.811 -8.731 1.00 0.00 N ATOM 0 H ARG A 30 12.328 8.250 -2.964 1.00 0.00 H new ATOM 0 HA ARG A 30 10.073 9.924 -2.346 1.00 0.00 H new ATOM 0 HB2 ARG A 30 10.420 9.566 -4.636 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.810 7.871 -4.424 1.00 0.00 H new ATOM 0 HG2 ARG A 30 8.535 7.249 -4.175 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.025 8.892 -3.837 1.00 0.00 H new ATOM 0 HD2 ARG A 30 7.414 8.165 -6.137 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.458 9.573 -6.138 1.00 0.00 H new ATOM 0 HE ARG A 30 10.288 7.560 -6.371 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.243 8.241 -8.024 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.758 7.479 -9.533 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.942 6.584 -8.313 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.844 6.545 -9.696 1.00 0.00 H new ATOM 412 N MET A 31 8.260 8.311 -1.557 1.00 0.00 N ATOM 413 CA MET A 31 7.340 7.478 -0.792 1.00 0.00 C ATOM 414 C MET A 31 5.996 7.357 -1.503 1.00 0.00 C ATOM 415 O MET A 31 5.762 8.005 -2.525 1.00 0.00 O ATOM 416 CB MET A 31 7.138 8.057 0.610 1.00 0.00 C ATOM 417 CG MET A 31 8.435 8.266 1.373 1.00 0.00 C ATOM 418 SD MET A 31 9.137 9.906 1.115 1.00 0.00 S ATOM 419 CE MET A 31 9.491 10.393 2.802 1.00 0.00 C ATOM 0 H MET A 31 7.855 9.183 -1.898 1.00 0.00 H new ATOM 0 HA MET A 31 7.777 6.483 -0.707 1.00 0.00 H new ATOM 0 HB2 MET A 31 6.616 9.010 0.529 1.00 0.00 H new ATOM 0 HB3 MET A 31 6.494 7.388 1.181 1.00 0.00 H new ATOM 0 HG2 MET A 31 8.254 8.116 2.437 1.00 0.00 H new ATOM 0 HG3 MET A 31 9.159 7.512 1.064 1.00 0.00 H new ATOM 0 HE1 MET A 31 8.796 11.175 3.108 1.00 0.00 H new ATOM 0 HE2 MET A 31 9.380 9.531 3.460 1.00 0.00 H new ATOM 0 HE3 MET A 31 10.512 10.769 2.865 1.00 0.00 H new ATOM 429 N LEU A 32 5.115 6.525 -0.958 1.00 0.00 N ATOM 430 CA LEU A 32 3.794 6.320 -1.541 1.00 0.00 C ATOM 431 C LEU A 32 2.716 6.320 -0.461 1.00 0.00 C ATOM 432 O LEU A 32 2.844 5.640 0.556 1.00 0.00 O ATOM 433 CB LEU A 32 3.756 5.001 -2.315 1.00 0.00 C ATOM 434 CG LEU A 32 3.424 3.752 -1.498 1.00 0.00 C ATOM 435 CD1 LEU A 32 3.027 2.605 -2.414 1.00 0.00 C ATOM 436 CD2 LEU A 32 4.607 3.356 -0.626 1.00 0.00 C ATOM 0 H LEU A 32 5.292 5.982 -0.113 1.00 0.00 H new ATOM 0 HA LEU A 32 3.595 7.143 -2.227 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.021 5.093 -3.115 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.726 4.853 -2.789 1.00 0.00 H new ATOM 0 HG LEU A 32 2.579 3.980 -0.848 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.794 1.725 -1.815 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.150 2.890 -2.995 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.852 2.377 -3.089 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.353 2.465 -0.051 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.471 3.147 -1.257 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.846 4.172 0.056 1.00 0.00 H new ATOM 448 N ALA A 33 1.655 7.085 -0.692 1.00 0.00 N ATOM 449 CA ALA A 33 0.553 7.170 0.259 1.00 0.00 C ATOM 450 C ALA A 33 -0.300 5.907 0.225 1.00 0.00 C ATOM 451 O ALA A 33 -0.430 5.261 -0.816 1.00 0.00 O ATOM 452 CB ALA A 33 -0.302 8.395 -0.032 1.00 0.00 C ATOM 0 H ALA A 33 1.535 7.655 -1.529 1.00 0.00 H new ATOM 0 HA ALA A 33 0.975 7.265 1.259 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.121 8.446 0.686 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.309 9.294 0.051 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.708 8.324 -1.041 1.00 0.00 H new ATOM 458 N CYS A 34 -0.879 5.559 1.369 1.00 0.00 N ATOM 459 CA CYS A 34 -1.720 4.372 1.471 1.00 0.00 C ATOM 460 C CYS A 34 -3.090 4.620 0.846 1.00 0.00 C ATOM 461 O CYS A 34 -3.883 5.410 1.357 1.00 0.00 O ATOM 462 CB CYS A 34 -1.882 3.960 2.935 1.00 0.00 C ATOM 463 SG CYS A 34 -3.158 2.690 3.214 1.00 0.00 S ATOM 0 H CYS A 34 -0.781 6.082 2.239 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.232 3.564 0.925 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.927 3.587 3.304 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.129 4.843 3.525 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.974 1.702 2.389 1.00 0.00 H new ATOM 468 N ASP A 35 -3.361 3.939 -0.262 1.00 0.00 N ATOM 469 CA ASP A 35 -4.635 4.083 -0.956 1.00 0.00 C ATOM 470 C ASP A 35 -5.792 4.136 0.037 1.00 0.00 C ATOM 471 O ASP A 35 -6.808 4.782 -0.213 1.00 0.00 O ATOM 472 CB ASP A 35 -4.840 2.928 -1.937 1.00 0.00 C ATOM 473 CG ASP A 35 -5.919 3.221 -2.961 1.00 0.00 C ATOM 474 OD1 ASP A 35 -5.713 4.126 -3.797 1.00 0.00 O ATOM 475 OD2 ASP A 35 -6.968 2.546 -2.926 1.00 0.00 O ATOM 0 H ASP A 35 -2.715 3.282 -0.699 1.00 0.00 H new ATOM 0 HA ASP A 35 -4.614 5.021 -1.511 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.902 2.722 -2.452 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -5.104 2.027 -1.383 1.00 0.00 H new ATOM 480 N GLY A 36 -5.629 3.449 1.164 1.00 0.00 N ATOM 481 CA GLY A 36 -6.668 3.430 2.177 1.00 0.00 C ATOM 482 C GLY A 36 -6.679 4.688 3.021 1.00 0.00 C ATOM 483 O GLY A 36 -7.540 5.551 2.852 1.00 0.00 O ATOM 0 H GLY A 36 -4.797 2.906 1.393 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.638 3.311 1.695 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -6.525 2.564 2.823 1.00 0.00 H new ATOM 487 N CYS A 37 -5.720 4.794 3.935 1.00 0.00 N ATOM 488 CA CYS A 37 -5.622 5.955 4.811 1.00 0.00 C ATOM 489 C CYS A 37 -5.049 7.155 4.063 1.00 0.00 C ATOM 490 O CYS A 37 -5.759 8.118 3.777 1.00 0.00 O ATOM 491 CB CYS A 37 -4.747 5.632 6.024 1.00 0.00 C ATOM 492 SG CYS A 37 -4.898 3.914 6.613 1.00 0.00 S ATOM 0 H CYS A 37 -4.999 4.089 4.088 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.626 6.207 5.152 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.705 5.827 5.770 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.009 6.308 6.838 1.00 0.00 H new ATOM 0 HG CYS A 37 -5.025 3.116 5.595 1.00 0.00 H new ATOM 497 N GLY A 38 -3.759 7.088 3.747 1.00 0.00 N ATOM 498 CA GLY A 38 -3.113 8.174 3.034 1.00 0.00 C ATOM 499 C GLY A 38 -1.675 8.378 3.468 1.00 0.00 C ATOM 500 O GLY A 38 -0.950 9.182 2.882 1.00 0.00 O ATOM 0 H GLY A 38 -3.150 6.301 3.972 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.141 7.969 1.964 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -3.673 9.095 3.197 1.00 0.00 H new ATOM 504 N VAL A 39 -1.260 7.648 4.499 1.00 0.00 N ATOM 505 CA VAL A 39 0.101 7.752 5.012 1.00 0.00 C ATOM 506 C VAL A 39 1.118 7.319 3.962 1.00 0.00 C ATOM 507 O VAL A 39 0.920 6.325 3.264 1.00 0.00 O ATOM 508 CB VAL A 39 0.291 6.896 6.278 1.00 0.00 C ATOM 509 CG1 VAL A 39 -0.239 5.488 6.055 1.00 0.00 C ATOM 510 CG2 VAL A 39 1.756 6.865 6.685 1.00 0.00 C ATOM 0 H VAL A 39 -1.847 6.978 4.995 1.00 0.00 H new ATOM 0 HA VAL A 39 0.265 8.800 5.263 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.278 7.348 7.090 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.096 4.898 6.960 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.301 5.533 5.815 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.300 5.023 5.230 1.00 0.00 H new ATOM 0 HG21 VAL A 39 1.872 6.256 7.581 1.00 0.00 H new ATOM 0 HG22 VAL A 39 2.349 6.438 5.877 1.00 0.00 H new ATOM 0 HG23 VAL A 39 2.098 7.879 6.889 1.00 0.00 H new ATOM 520 N TRP A 40 2.207 8.072 3.856 1.00 0.00 N ATOM 521 CA TRP A 40 3.257 7.766 2.891 1.00 0.00 C ATOM 522 C TRP A 40 4.312 6.853 3.506 1.00 0.00 C ATOM 523 O TRP A 40 4.431 6.761 4.728 1.00 0.00 O ATOM 524 CB TRP A 40 3.909 9.056 2.390 1.00 0.00 C ATOM 525 CG TRP A 40 2.975 9.929 1.609 1.00 0.00 C ATOM 526 CD1 TRP A 40 1.847 10.545 2.073 1.00 0.00 C ATOM 527 CD2 TRP A 40 3.086 10.283 0.226 1.00 0.00 C ATOM 528 NE1 TRP A 40 1.252 11.260 1.063 1.00 0.00 N ATOM 529 CE2 TRP A 40 1.993 11.116 -0.081 1.00 0.00 C ATOM 530 CE3 TRP A 40 4.005 9.979 -0.782 1.00 0.00 C ATOM 531 CZ2 TRP A 40 1.794 11.646 -1.353 1.00 0.00 C ATOM 532 CZ3 TRP A 40 3.806 10.505 -2.045 1.00 0.00 C ATOM 533 CH2 TRP A 40 2.709 11.331 -2.321 1.00 0.00 C ATOM 0 H TRP A 40 2.386 8.899 4.426 1.00 0.00 H new ATOM 0 HA TRP A 40 2.802 7.247 2.048 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.291 9.617 3.243 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.766 8.803 1.766 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.478 10.479 3.086 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.397 11.809 1.150 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.855 9.345 -0.578 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 0.948 12.283 -1.568 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 4.509 10.275 -2.832 1.00 0.00 H new ATOM 0 HH2 TRP A 40 2.583 11.727 -3.318 1.00 0.00 H new ATOM 544 N HIS A 41 5.077 6.181 2.651 1.00 0.00 N ATOM 545 CA HIS A 41 6.124 5.276 3.112 1.00 0.00 C ATOM 546 C HIS A 41 7.203 5.107 2.047 1.00 0.00 C ATOM 547 O HIS A 41 6.928 5.191 0.850 1.00 0.00 O ATOM 548 CB HIS A 41 5.528 3.914 3.471 1.00 0.00 C ATOM 549 CG HIS A 41 4.925 3.867 4.841 1.00 0.00 C ATOM 550 ND1 HIS A 41 3.732 4.314 5.299 1.00 0.00 N flip ATOM 551 CD2 HIS A 41 5.565 3.308 5.927 1.00 0.00 C flip ATOM 552 CE1 HIS A 41 3.674 4.020 6.639 1.00 0.00 C flip ATOM 553 NE2 HIS A 41 4.792 3.413 6.993 1.00 0.00 N flip ATOM 0 H HIS A 41 4.992 6.246 1.637 1.00 0.00 H new ATOM 0 HA HIS A 41 6.581 5.711 4.001 1.00 0.00 H new ATOM 0 HB2 HIS A 41 4.764 3.656 2.738 1.00 0.00 H new ATOM 0 HB3 HIS A 41 6.307 3.155 3.400 1.00 0.00 H new ATOM 0 HD2 HIS A 41 6.545 2.855 5.909 1.00 0.00 H new ATOM 0 HE1 HIS A 41 2.848 4.248 7.297 1.00 0.00 H new ATOM 0 HE2 HIS A 41 5.020 3.082 7.930 1.00 0.00 H new ATOM 562 N HIS A 42 8.434 4.870 2.491 1.00 0.00 N ATOM 563 CA HIS A 42 9.555 4.690 1.576 1.00 0.00 C ATOM 564 C HIS A 42 9.321 3.493 0.659 1.00 0.00 C ATOM 565 O HIS A 42 9.059 2.383 1.123 1.00 0.00 O ATOM 566 CB HIS A 42 10.855 4.500 2.359 1.00 0.00 C ATOM 567 CG HIS A 42 11.373 5.764 2.973 1.00 0.00 C ATOM 568 ND1 HIS A 42 11.803 6.914 2.403 1.00 0.00 N flip ATOM 569 CD2 HIS A 42 11.497 5.944 4.335 1.00 0.00 C flip ATOM 570 CE1 HIS A 42 12.174 7.759 3.420 1.00 0.00 C flip ATOM 571 NE2 HIS A 42 11.979 7.150 4.575 1.00 0.00 N flip ATOM 0 H HIS A 42 8.680 4.798 3.478 1.00 0.00 H new ATOM 0 HA HIS A 42 9.637 5.586 0.961 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.692 3.764 3.146 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.615 4.091 1.693 1.00 0.00 H new ATOM 0 HD2 HIS A 42 11.240 5.213 5.087 1.00 0.00 H new ATOM 0 HE1 HIS A 42 12.562 8.759 3.295 1.00 0.00 H new ATOM 0 HE2 HIS A 42 12.168 7.544 5.497 1.00 0.00 H new ATOM 579 N THR A 43 9.417 3.726 -0.647 1.00 0.00 N ATOM 580 CA THR A 43 9.214 2.669 -1.629 1.00 0.00 C ATOM 581 C THR A 43 10.131 1.482 -1.357 1.00 0.00 C ATOM 582 O THR A 43 9.761 0.332 -1.595 1.00 0.00 O ATOM 583 CB THR A 43 9.462 3.177 -3.062 1.00 0.00 C ATOM 584 OG1 THR A 43 10.655 3.970 -3.100 1.00 0.00 O ATOM 585 CG2 THR A 43 8.283 4.002 -3.555 1.00 0.00 C ATOM 0 H THR A 43 9.634 4.638 -1.048 1.00 0.00 H new ATOM 0 HA THR A 43 8.175 2.350 -1.539 1.00 0.00 H new ATOM 0 HB THR A 43 9.579 2.313 -3.716 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.807 4.288 -4.014 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.481 4.350 -4.569 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.382 3.388 -3.551 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.140 4.860 -2.898 1.00 0.00 H new ATOM 593 N ARG A 44 11.329 1.768 -0.857 1.00 0.00 N ATOM 594 CA ARG A 44 12.299 0.724 -0.553 1.00 0.00 C ATOM 595 C ARG A 44 11.903 -0.036 0.710 1.00 0.00 C ATOM 596 O ARG A 44 12.011 -1.261 0.770 1.00 0.00 O ATOM 597 CB ARG A 44 13.694 1.328 -0.380 1.00 0.00 C ATOM 598 CG ARG A 44 14.213 2.026 -1.627 1.00 0.00 C ATOM 599 CD ARG A 44 14.926 1.054 -2.554 1.00 0.00 C ATOM 600 NE ARG A 44 16.265 0.723 -2.075 1.00 0.00 N ATOM 601 CZ ARG A 44 17.193 0.145 -2.829 1.00 0.00 C ATOM 602 NH1 ARG A 44 16.929 -0.164 -4.091 1.00 0.00 N ATOM 603 NH2 ARG A 44 18.389 -0.125 -2.322 1.00 0.00 N ATOM 0 H ARG A 44 11.651 2.714 -0.654 1.00 0.00 H new ATOM 0 HA ARG A 44 12.314 0.024 -1.388 1.00 0.00 H new ATOM 0 HB2 ARG A 44 13.672 2.042 0.444 1.00 0.00 H new ATOM 0 HB3 ARG A 44 14.391 0.538 -0.099 1.00 0.00 H new ATOM 0 HG2 ARG A 44 13.382 2.492 -2.157 1.00 0.00 H new ATOM 0 HG3 ARG A 44 14.897 2.825 -1.340 1.00 0.00 H new ATOM 0 HD2 ARG A 44 14.337 0.141 -2.644 1.00 0.00 H new ATOM 0 HD3 ARG A 44 14.995 1.489 -3.551 1.00 0.00 H new ATOM 0 HE ARG A 44 16.501 0.948 -1.108 1.00 0.00 H new ATOM 0 HH11 ARG A 44 16.011 0.042 -4.485 1.00 0.00 H new ATOM 0 HH12 ARG A 44 17.644 -0.608 -4.668 1.00 0.00 H new ATOM 0 HH21 ARG A 44 18.597 0.111 -1.352 1.00 0.00 H new ATOM 0 HH22 ARG A 44 19.101 -0.569 -2.902 1.00 0.00 H new ATOM 617 N CYS A 45 11.444 0.700 1.717 1.00 0.00 N ATOM 618 CA CYS A 45 11.032 0.097 2.979 1.00 0.00 C ATOM 619 C CYS A 45 9.913 -0.916 2.759 1.00 0.00 C ATOM 620 O CYS A 45 9.881 -1.969 3.397 1.00 0.00 O ATOM 621 CB CYS A 45 10.570 1.179 3.958 1.00 0.00 C ATOM 622 SG CYS A 45 11.930 2.034 4.817 1.00 0.00 S ATOM 0 H CYS A 45 11.348 1.715 1.683 1.00 0.00 H new ATOM 0 HA CYS A 45 11.891 -0.424 3.401 1.00 0.00 H new ATOM 0 HB2 CYS A 45 9.977 1.916 3.416 1.00 0.00 H new ATOM 0 HB3 CYS A 45 9.913 0.726 4.701 1.00 0.00 H new ATOM 0 HG CYS A 45 11.460 3.065 5.455 1.00 0.00 H new ATOM 627 N ILE A 46 8.998 -0.591 1.852 1.00 0.00 N ATOM 628 CA ILE A 46 7.879 -1.473 1.546 1.00 0.00 C ATOM 629 C ILE A 46 8.325 -2.647 0.681 1.00 0.00 C ATOM 630 O ILE A 46 7.702 -3.708 0.688 1.00 0.00 O ATOM 631 CB ILE A 46 6.748 -0.718 0.823 1.00 0.00 C ATOM 632 CG1 ILE A 46 7.243 -0.178 -0.520 1.00 0.00 C ATOM 633 CG2 ILE A 46 6.226 0.414 1.695 1.00 0.00 C ATOM 634 CD1 ILE A 46 6.126 0.197 -1.469 1.00 0.00 C ATOM 0 H ILE A 46 9.010 0.277 1.316 1.00 0.00 H new ATOM 0 HA ILE A 46 7.504 -1.848 2.498 1.00 0.00 H new ATOM 0 HB ILE A 46 5.930 -1.413 0.634 1.00 0.00 H new ATOM 0 HG12 ILE A 46 7.867 0.698 -0.343 1.00 0.00 H new ATOM 0 HG13 ILE A 46 7.875 -0.929 -0.994 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.427 0.938 1.171 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.840 0.006 2.629 1.00 0.00 H new ATOM 0 HG23 ILE A 46 7.036 1.110 1.911 1.00 0.00 H new ATOM 0 HD11 ILE A 46 6.550 0.572 -2.400 1.00 0.00 H new ATOM 0 HD12 ILE A 46 5.515 -0.681 -1.676 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.507 0.971 -1.015 1.00 0.00 H new ATOM 646 N GLY A 47 9.409 -2.450 -0.062 1.00 0.00 N ATOM 647 CA GLY A 47 9.922 -3.502 -0.921 1.00 0.00 C ATOM 648 C GLY A 47 9.442 -3.366 -2.353 1.00 0.00 C ATOM 649 O GLY A 47 8.547 -4.092 -2.786 1.00 0.00 O ATOM 0 H GLY A 47 9.942 -1.580 -0.085 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.012 -3.483 -0.903 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.614 -4.471 -0.528 1.00 0.00 H new ATOM 653 N ILE A 48 10.038 -2.434 -3.088 1.00 0.00 N ATOM 654 CA ILE A 48 9.666 -2.205 -4.479 1.00 0.00 C ATOM 655 C ILE A 48 10.791 -2.613 -5.424 1.00 0.00 C ATOM 656 O ILE A 48 11.968 -2.408 -5.129 1.00 0.00 O ATOM 657 CB ILE A 48 9.309 -0.728 -4.731 1.00 0.00 C ATOM 658 CG1 ILE A 48 7.960 -0.391 -4.093 1.00 0.00 C ATOM 659 CG2 ILE A 48 9.282 -0.437 -6.224 1.00 0.00 C ATOM 660 CD1 ILE A 48 6.778 -0.980 -4.830 1.00 0.00 C ATOM 0 H ILE A 48 10.780 -1.825 -2.744 1.00 0.00 H new ATOM 0 HA ILE A 48 8.789 -2.821 -4.676 1.00 0.00 H new ATOM 0 HB ILE A 48 10.074 -0.101 -4.272 1.00 0.00 H new ATOM 0 HG12 ILE A 48 7.953 -0.753 -3.065 1.00 0.00 H new ATOM 0 HG13 ILE A 48 7.848 0.692 -4.051 1.00 0.00 H new ATOM 0 HG21 ILE A 48 9.028 0.611 -6.386 1.00 0.00 H new ATOM 0 HG22 ILE A 48 10.263 -0.643 -6.653 1.00 0.00 H new ATOM 0 HG23 ILE A 48 8.536 -1.070 -6.705 1.00 0.00 H new ATOM 0 HD11 ILE A 48 5.856 -0.700 -4.321 1.00 0.00 H new ATOM 0 HD12 ILE A 48 6.759 -0.599 -5.851 1.00 0.00 H new ATOM 0 HD13 ILE A 48 6.866 -2.066 -4.850 1.00 0.00 H new ATOM 672 N ASN A 49 10.421 -3.191 -6.562 1.00 0.00 N ATOM 673 CA ASN A 49 11.399 -3.627 -7.551 1.00 0.00 C ATOM 674 C ASN A 49 11.845 -2.460 -8.427 1.00 0.00 C ATOM 675 O ASN A 49 11.097 -1.505 -8.633 1.00 0.00 O ATOM 676 CB ASN A 49 10.813 -4.739 -8.424 1.00 0.00 C ATOM 677 CG ASN A 49 11.881 -5.655 -8.988 1.00 0.00 C ATOM 678 OD1 ASN A 49 12.014 -5.797 -10.204 1.00 0.00 O ATOM 679 ND2 ASN A 49 12.649 -6.283 -8.105 1.00 0.00 N ATOM 0 H ASN A 49 9.451 -3.368 -6.822 1.00 0.00 H new ATOM 0 HA ASN A 49 12.269 -4.012 -7.019 1.00 0.00 H new ATOM 0 HB2 ASN A 49 10.109 -5.326 -7.835 1.00 0.00 H new ATOM 0 HB3 ASN A 49 10.250 -4.294 -9.244 1.00 0.00 H new ATOM 0 HD21 ASN A 49 13.385 -6.913 -8.426 1.00 0.00 H new ATOM 0 HD22 ASN A 49 12.503 -6.136 -7.106 1.00 0.00 H new ATOM 686 N ASN A 50 13.068 -2.544 -8.939 1.00 0.00 N ATOM 687 CA ASN A 50 13.614 -1.495 -9.793 1.00 0.00 C ATOM 688 C ASN A 50 12.732 -1.278 -11.018 1.00 0.00 C ATOM 689 O ASN A 50 12.691 -0.183 -11.580 1.00 0.00 O ATOM 690 CB ASN A 50 15.035 -1.853 -10.231 1.00 0.00 C ATOM 691 CG ASN A 50 15.815 -0.643 -10.708 1.00 0.00 C ATOM 692 OD1 ASN A 50 15.265 0.450 -10.843 1.00 0.00 O ATOM 693 ND2 ASN A 50 17.104 -0.834 -10.965 1.00 0.00 N ATOM 0 H ASN A 50 13.700 -3.328 -8.778 1.00 0.00 H new ATOM 0 HA ASN A 50 13.641 -0.570 -9.218 1.00 0.00 H new ATOM 0 HB2 ASN A 50 15.563 -2.317 -9.398 1.00 0.00 H new ATOM 0 HB3 ASN A 50 14.990 -2.592 -11.031 1.00 0.00 H new ATOM 0 HD21 ASN A 50 17.680 -0.057 -11.288 1.00 0.00 H new ATOM 0 HD22 ASN A 50 17.518 -1.758 -10.839 1.00 0.00 H new ATOM 700 N ALA A 51 12.026 -2.327 -11.427 1.00 0.00 N ATOM 701 CA ALA A 51 11.143 -2.250 -12.584 1.00 0.00 C ATOM 702 C ALA A 51 9.756 -1.759 -12.184 1.00 0.00 C ATOM 703 O ALA A 51 8.753 -2.145 -12.784 1.00 0.00 O ATOM 704 CB ALA A 51 11.047 -3.607 -13.266 1.00 0.00 C ATOM 0 H ALA A 51 12.049 -3.241 -10.974 1.00 0.00 H new ATOM 0 HA ALA A 51 11.566 -1.531 -13.286 1.00 0.00 H new ATOM 0 HB1 ALA A 51 10.384 -3.535 -14.128 1.00 0.00 H new ATOM 0 HB2 ALA A 51 12.038 -3.920 -13.595 1.00 0.00 H new ATOM 0 HB3 ALA A 51 10.650 -4.340 -12.564 1.00 0.00 H new ATOM 710 N ASP A 52 9.706 -0.906 -11.166 1.00 0.00 N ATOM 711 CA ASP A 52 8.442 -0.362 -10.686 1.00 0.00 C ATOM 712 C ASP A 52 8.677 0.678 -9.594 1.00 0.00 C ATOM 713 O ASP A 52 9.651 0.596 -8.846 1.00 0.00 O ATOM 714 CB ASP A 52 7.547 -1.483 -10.155 1.00 0.00 C ATOM 715 CG ASP A 52 6.072 -1.162 -10.293 1.00 0.00 C ATOM 716 OD1 ASP A 52 5.710 -0.433 -11.240 1.00 0.00 O ATOM 717 OD2 ASP A 52 5.279 -1.638 -9.454 1.00 0.00 O ATOM 0 H ASP A 52 10.527 -0.577 -10.658 1.00 0.00 H new ATOM 0 HA ASP A 52 7.943 0.124 -11.525 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.767 -2.405 -10.693 1.00 0.00 H new ATOM 0 HB3 ASP A 52 7.780 -1.663 -9.106 1.00 0.00 H new ATOM 722 N ALA A 53 7.780 1.655 -9.510 1.00 0.00 N ATOM 723 CA ALA A 53 7.890 2.709 -8.510 1.00 0.00 C ATOM 724 C ALA A 53 6.664 2.736 -7.604 1.00 0.00 C ATOM 725 O ALA A 53 6.660 3.400 -6.566 1.00 0.00 O ATOM 726 CB ALA A 53 8.079 4.059 -9.185 1.00 0.00 C ATOM 0 H ALA A 53 6.969 1.738 -10.123 1.00 0.00 H new ATOM 0 HA ALA A 53 8.762 2.499 -7.891 1.00 0.00 H new ATOM 0 HB1 ALA A 53 8.160 4.837 -8.426 1.00 0.00 H new ATOM 0 HB2 ALA A 53 8.989 4.042 -9.785 1.00 0.00 H new ATOM 0 HB3 ALA A 53 7.224 4.267 -9.828 1.00 0.00 H new ATOM 732 N LEU A 54 5.624 2.011 -8.001 1.00 0.00 N ATOM 733 CA LEU A 54 4.390 1.951 -7.225 1.00 0.00 C ATOM 734 C LEU A 54 3.674 0.622 -7.441 1.00 0.00 C ATOM 735 O LEU A 54 3.400 0.213 -8.569 1.00 0.00 O ATOM 736 CB LEU A 54 3.468 3.110 -7.607 1.00 0.00 C ATOM 737 CG LEU A 54 4.106 4.499 -7.625 1.00 0.00 C ATOM 738 CD1 LEU A 54 3.292 5.449 -8.490 1.00 0.00 C ATOM 739 CD2 LEU A 54 4.239 5.043 -6.210 1.00 0.00 C ATOM 0 H LEU A 54 5.611 1.456 -8.857 1.00 0.00 H new ATOM 0 HA LEU A 54 4.649 2.034 -6.169 1.00 0.00 H new ATOM 0 HB2 LEU A 54 3.056 2.909 -8.596 1.00 0.00 H new ATOM 0 HB3 LEU A 54 2.630 3.126 -6.910 1.00 0.00 H new ATOM 0 HG LEU A 54 5.104 4.414 -8.055 1.00 0.00 H new ATOM 0 HD11 LEU A 54 3.761 6.433 -8.491 1.00 0.00 H new ATOM 0 HD12 LEU A 54 3.249 5.066 -9.510 1.00 0.00 H new ATOM 0 HD13 LEU A 54 2.281 5.530 -8.090 1.00 0.00 H new ATOM 0 HD21 LEU A 54 4.695 6.032 -6.242 1.00 0.00 H new ATOM 0 HD22 LEU A 54 3.252 5.113 -5.753 1.00 0.00 H new ATOM 0 HD23 LEU A 54 4.865 4.374 -5.620 1.00 0.00 H new ATOM 751 N PRO A 55 3.360 -0.068 -6.335 1.00 0.00 N ATOM 752 CA PRO A 55 2.668 -1.360 -6.377 1.00 0.00 C ATOM 753 C PRO A 55 1.217 -1.225 -6.824 1.00 0.00 C ATOM 754 O PRO A 55 0.612 -0.161 -6.691 1.00 0.00 O ATOM 755 CB PRO A 55 2.739 -1.848 -4.928 1.00 0.00 C ATOM 756 CG PRO A 55 2.868 -0.606 -4.116 1.00 0.00 C ATOM 757 CD PRO A 55 3.656 0.360 -4.957 1.00 0.00 C ATOM 0 HA PRO A 55 3.123 -2.044 -7.093 1.00 0.00 H new ATOM 0 HB2 PRO A 55 1.845 -2.409 -4.655 1.00 0.00 H new ATOM 0 HB3 PRO A 55 3.590 -2.511 -4.775 1.00 0.00 H new ATOM 0 HG2 PRO A 55 1.888 -0.198 -3.869 1.00 0.00 H new ATOM 0 HG3 PRO A 55 3.377 -0.807 -3.173 1.00 0.00 H new ATOM 0 HD2 PRO A 55 3.347 1.391 -4.781 1.00 0.00 H new ATOM 0 HD3 PRO A 55 4.723 0.305 -4.739 1.00 0.00 H new ATOM 765 N SER A 56 0.662 -2.311 -7.353 1.00 0.00 N ATOM 766 CA SER A 56 -0.719 -2.313 -7.822 1.00 0.00 C ATOM 767 C SER A 56 -1.666 -1.840 -6.724 1.00 0.00 C ATOM 768 O SER A 56 -2.568 -1.039 -6.968 1.00 0.00 O ATOM 769 CB SER A 56 -1.119 -3.714 -8.288 1.00 0.00 C ATOM 770 OG SER A 56 -2.500 -3.773 -8.599 1.00 0.00 O ATOM 0 H SER A 56 1.147 -3.201 -7.468 1.00 0.00 H new ATOM 0 HA SER A 56 -0.793 -1.623 -8.663 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.533 -3.990 -9.165 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.887 -4.440 -7.509 1.00 0.00 H new ATOM 0 HG SER A 56 -2.730 -4.678 -8.896 1.00 0.00 H new ATOM 776 N LYS A 57 -1.455 -2.343 -5.512 1.00 0.00 N ATOM 777 CA LYS A 57 -2.288 -1.972 -4.374 1.00 0.00 C ATOM 778 C LYS A 57 -1.459 -1.893 -3.096 1.00 0.00 C ATOM 779 O LYS A 57 -0.956 -2.905 -2.606 1.00 0.00 O ATOM 780 CB LYS A 57 -3.423 -2.983 -4.196 1.00 0.00 C ATOM 781 CG LYS A 57 -4.645 -2.681 -5.045 1.00 0.00 C ATOM 782 CD LYS A 57 -5.698 -3.768 -4.914 1.00 0.00 C ATOM 783 CE LYS A 57 -6.928 -3.457 -5.752 1.00 0.00 C ATOM 784 NZ LYS A 57 -7.887 -2.579 -5.026 1.00 0.00 N ATOM 0 H LYS A 57 -0.714 -3.009 -5.293 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.713 -0.988 -4.572 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.054 -3.978 -4.446 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -3.717 -3.006 -3.147 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -5.070 -1.723 -4.744 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.349 -2.584 -6.089 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -5.276 -4.724 -5.226 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -5.986 -3.873 -3.868 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.622 -2.972 -6.679 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -7.425 -4.387 -6.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -8.712 -2.390 -5.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -8.199 -3.052 -4.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -7.422 -1.681 -4.785 1.00 0.00 H new ATOM 798 N PHE A 58 -1.320 -0.685 -2.560 1.00 0.00 N ATOM 799 CA PHE A 58 -0.552 -0.474 -1.338 1.00 0.00 C ATOM 800 C PHE A 58 -1.476 -0.344 -0.131 1.00 0.00 C ATOM 801 O PHE A 58 -2.157 0.668 0.038 1.00 0.00 O ATOM 802 CB PHE A 58 0.317 0.779 -1.467 1.00 0.00 C ATOM 803 CG PHE A 58 1.077 1.112 -0.215 1.00 0.00 C ATOM 804 CD1 PHE A 58 1.857 0.155 0.414 1.00 0.00 C ATOM 805 CD2 PHE A 58 1.012 2.383 0.333 1.00 0.00 C ATOM 806 CE1 PHE A 58 2.556 0.459 1.566 1.00 0.00 C ATOM 807 CE2 PHE A 58 1.710 2.693 1.485 1.00 0.00 C ATOM 808 CZ PHE A 58 2.484 1.730 2.102 1.00 0.00 C ATOM 0 H PHE A 58 -1.729 0.163 -2.953 1.00 0.00 H new ATOM 0 HA PHE A 58 0.092 -1.341 -1.189 1.00 0.00 H new ATOM 0 HB2 PHE A 58 1.024 0.639 -2.285 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -0.316 1.625 -1.734 1.00 0.00 H new ATOM 0 HD1 PHE A 58 1.919 -0.840 -0.001 1.00 0.00 H new ATOM 0 HD2 PHE A 58 0.409 3.140 -0.146 1.00 0.00 H new ATOM 0 HE1 PHE A 58 3.159 -0.297 2.047 1.00 0.00 H new ATOM 0 HE2 PHE A 58 1.650 3.687 1.902 1.00 0.00 H new ATOM 0 HZ PHE A 58 3.032 1.970 3.001 1.00 0.00 H new ATOM 818 N LEU A 59 -1.493 -1.376 0.706 1.00 0.00 N ATOM 819 CA LEU A 59 -2.334 -1.379 1.899 1.00 0.00 C ATOM 820 C LEU A 59 -1.484 -1.458 3.163 1.00 0.00 C ATOM 821 O LEU A 59 -1.031 -2.534 3.554 1.00 0.00 O ATOM 822 CB LEU A 59 -3.312 -2.554 1.854 1.00 0.00 C ATOM 823 CG LEU A 59 -4.422 -2.464 0.806 1.00 0.00 C ATOM 824 CD1 LEU A 59 -5.346 -1.295 1.107 1.00 0.00 C ATOM 825 CD2 LEU A 59 -3.828 -2.332 -0.589 1.00 0.00 C ATOM 0 H LEU A 59 -0.935 -2.221 0.581 1.00 0.00 H new ATOM 0 HA LEU A 59 -2.897 -0.446 1.920 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -2.744 -3.467 1.675 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -3.774 -2.654 2.836 1.00 0.00 H new ATOM 0 HG LEU A 59 -5.008 -3.382 0.844 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -6.130 -1.247 0.351 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -5.798 -1.432 2.090 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -4.774 -0.367 1.097 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -4.632 -2.269 -1.322 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -3.218 -1.430 -0.641 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -3.208 -3.202 -0.804 1.00 0.00 H new ATOM 837 N CYS A 60 -1.273 -0.311 3.800 1.00 0.00 N ATOM 838 CA CYS A 60 -0.479 -0.249 5.022 1.00 0.00 C ATOM 839 C CYS A 60 -0.890 -1.351 5.994 1.00 0.00 C ATOM 840 O CYS A 60 -2.001 -1.876 5.920 1.00 0.00 O ATOM 841 CB CYS A 60 -0.637 1.119 5.688 1.00 0.00 C ATOM 842 SG CYS A 60 -2.082 1.247 6.791 1.00 0.00 S ATOM 0 H CYS A 60 -1.641 0.589 3.490 1.00 0.00 H new ATOM 0 HA CYS A 60 0.567 -0.397 4.754 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.264 1.339 6.260 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -0.716 1.881 4.913 1.00 0.00 H new ATOM 0 HG CYS A 60 -3.173 1.143 6.091 1.00 0.00 H new ATOM 847 N PHE A 61 0.014 -1.696 6.904 1.00 0.00 N ATOM 848 CA PHE A 61 -0.253 -2.736 7.891 1.00 0.00 C ATOM 849 C PHE A 61 -1.726 -2.744 8.288 1.00 0.00 C ATOM 850 O PHE A 61 -2.478 -3.642 7.907 1.00 0.00 O ATOM 851 CB PHE A 61 0.619 -2.528 9.131 1.00 0.00 C ATOM 852 CG PHE A 61 2.091 -2.504 8.831 1.00 0.00 C ATOM 853 CD1 PHE A 61 2.823 -3.680 8.791 1.00 0.00 C ATOM 854 CD2 PHE A 61 2.742 -1.305 8.590 1.00 0.00 C ATOM 855 CE1 PHE A 61 4.177 -3.660 8.516 1.00 0.00 C ATOM 856 CE2 PHE A 61 4.097 -1.279 8.314 1.00 0.00 C ATOM 857 CZ PHE A 61 4.815 -2.458 8.276 1.00 0.00 C ATOM 0 H PHE A 61 0.938 -1.271 6.979 1.00 0.00 H new ATOM 0 HA PHE A 61 -0.010 -3.699 7.442 1.00 0.00 H new ATOM 0 HB2 PHE A 61 0.338 -1.590 9.610 1.00 0.00 H new ATOM 0 HB3 PHE A 61 0.415 -3.324 9.847 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.330 -4.623 8.977 1.00 0.00 H new ATOM 0 HD2 PHE A 61 2.185 -0.380 8.618 1.00 0.00 H new ATOM 0 HE1 PHE A 61 4.736 -4.583 8.489 1.00 0.00 H new ATOM 0 HE2 PHE A 61 4.593 -0.338 8.128 1.00 0.00 H new ATOM 0 HZ PHE A 61 5.873 -2.441 8.059 1.00 0.00 H new ATOM 867 N ARG A 62 -2.132 -1.738 9.055 1.00 0.00 N ATOM 868 CA ARG A 62 -3.514 -1.629 9.505 1.00 0.00 C ATOM 869 C ARG A 62 -4.482 -2.001 8.385 1.00 0.00 C ATOM 870 O ARG A 62 -5.231 -2.972 8.494 1.00 0.00 O ATOM 871 CB ARG A 62 -3.804 -0.208 9.993 1.00 0.00 C ATOM 872 CG ARG A 62 -3.022 0.180 11.237 1.00 0.00 C ATOM 873 CD ARG A 62 -3.426 1.556 11.743 1.00 0.00 C ATOM 874 NE ARG A 62 -4.840 1.612 12.107 1.00 0.00 N ATOM 875 CZ ARG A 62 -5.351 2.522 12.929 1.00 0.00 C ATOM 876 NH1 ARG A 62 -4.569 3.448 13.467 1.00 0.00 N ATOM 877 NH2 ARG A 62 -6.647 2.508 13.212 1.00 0.00 N ATOM 0 H ARG A 62 -1.523 -0.986 9.378 1.00 0.00 H new ATOM 0 HA ARG A 62 -3.656 -2.326 10.331 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -3.572 0.496 9.194 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -4.870 -0.115 10.200 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -3.190 -0.560 12.019 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -1.955 0.172 11.014 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -2.818 1.817 12.609 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -3.220 2.300 10.974 1.00 0.00 H new ATOM 0 HE ARG A 62 -5.469 0.915 11.708 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -3.572 3.463 13.250 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -4.964 4.145 14.098 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -7.252 1.798 12.798 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -7.039 3.207 13.843 1.00 0.00 H new ATOM 891 N CYS A 63 -4.460 -1.222 7.309 1.00 0.00 N ATOM 892 CA CYS A 63 -5.335 -1.467 6.169 1.00 0.00 C ATOM 893 C CYS A 63 -5.485 -2.964 5.911 1.00 0.00 C ATOM 894 O CYS A 63 -6.592 -3.502 5.950 1.00 0.00 O ATOM 895 CB CYS A 63 -4.785 -0.776 4.919 1.00 0.00 C ATOM 896 SG CYS A 63 -5.383 0.929 4.689 1.00 0.00 S ATOM 0 H CYS A 63 -3.845 -0.415 7.203 1.00 0.00 H new ATOM 0 HA CYS A 63 -6.317 -1.055 6.401 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -3.696 -0.764 4.973 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -5.054 -1.366 4.043 1.00 0.00 H new ATOM 0 HG CYS A 63 -4.468 1.633 4.091 1.00 0.00 H new ATOM 901 N ILE A 64 -4.365 -3.629 5.648 1.00 0.00 N ATOM 902 CA ILE A 64 -4.373 -5.062 5.386 1.00 0.00 C ATOM 903 C ILE A 64 -5.446 -5.767 6.209 1.00 0.00 C ATOM 904 O ILE A 64 -6.164 -6.628 5.703 1.00 0.00 O ATOM 905 CB ILE A 64 -3.005 -5.698 5.695 1.00 0.00 C ATOM 906 CG1 ILE A 64 -1.929 -5.119 4.774 1.00 0.00 C ATOM 907 CG2 ILE A 64 -3.078 -7.211 5.548 1.00 0.00 C ATOM 908 CD1 ILE A 64 -0.539 -5.643 5.064 1.00 0.00 C ATOM 0 H ILE A 64 -3.441 -3.198 5.611 1.00 0.00 H new ATOM 0 HA ILE A 64 -4.592 -5.187 4.326 1.00 0.00 H new ATOM 0 HB ILE A 64 -2.738 -5.466 6.726 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -2.186 -5.348 3.740 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -1.926 -4.033 4.869 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -2.103 -7.646 5.770 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -3.819 -7.609 6.242 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -3.364 -7.464 4.527 1.00 0.00 H new ATOM 0 HD11 ILE A 64 0.172 -5.190 4.373 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -0.261 -5.391 6.088 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -0.525 -6.726 4.940 1.00 0.00 H new ATOM 920 N GLU A 65 -5.549 -5.392 7.481 1.00 0.00 N ATOM 921 CA GLU A 65 -6.536 -5.988 8.374 1.00 0.00 C ATOM 922 C GLU A 65 -7.910 -5.356 8.166 1.00 0.00 C ATOM 923 O GLU A 65 -8.933 -6.040 8.210 1.00 0.00 O ATOM 924 CB GLU A 65 -6.102 -5.823 9.832 1.00 0.00 C ATOM 925 CG GLU A 65 -5.040 -6.818 10.267 1.00 0.00 C ATOM 926 CD GLU A 65 -5.588 -8.222 10.432 1.00 0.00 C ATOM 927 OE1 GLU A 65 -6.284 -8.473 11.438 1.00 0.00 O ATOM 928 OE2 GLU A 65 -5.320 -9.071 9.555 1.00 0.00 O ATOM 0 H GLU A 65 -4.962 -4.680 7.915 1.00 0.00 H new ATOM 0 HA GLU A 65 -6.605 -7.051 8.141 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -5.722 -4.812 9.977 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -6.974 -5.931 10.476 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -4.236 -6.830 9.531 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -4.604 -6.489 11.210 1.00 0.00 H new ATOM 935 N LEU A 66 -7.924 -4.048 7.939 1.00 0.00 N ATOM 936 CA LEU A 66 -9.171 -3.322 7.724 1.00 0.00 C ATOM 937 C LEU A 66 -9.948 -3.909 6.550 1.00 0.00 C ATOM 938 O LEU A 66 -11.168 -4.058 6.613 1.00 0.00 O ATOM 939 CB LEU A 66 -8.885 -1.841 7.471 1.00 0.00 C ATOM 940 CG LEU A 66 -10.083 -0.988 7.052 1.00 0.00 C ATOM 941 CD1 LEU A 66 -10.943 -0.644 8.258 1.00 0.00 C ATOM 942 CD2 LEU A 66 -9.616 0.279 6.349 1.00 0.00 C ATOM 0 H LEU A 66 -7.086 -3.468 7.899 1.00 0.00 H new ATOM 0 HA LEU A 66 -9.779 -3.420 8.623 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -8.460 -1.413 8.379 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -8.122 -1.766 6.696 1.00 0.00 H new ATOM 0 HG LEU A 66 -10.688 -1.566 6.354 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -11.790 -0.037 7.939 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -11.307 -1.562 8.719 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -10.349 -0.086 8.982 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -10.482 0.874 6.058 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -8.988 0.859 7.025 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -9.044 0.012 5.460 1.00 0.00 H new ATOM 954 N SER A 67 -9.232 -4.243 5.481 1.00 0.00 N ATOM 955 CA SER A 67 -9.854 -4.813 4.292 1.00 0.00 C ATOM 956 C SER A 67 -10.982 -5.767 4.673 1.00 0.00 C ATOM 957 O SER A 67 -10.741 -6.913 5.048 1.00 0.00 O ATOM 958 CB SER A 67 -8.811 -5.550 3.449 1.00 0.00 C ATOM 959 OG SER A 67 -7.610 -4.804 3.358 1.00 0.00 O ATOM 0 H SER A 67 -8.221 -4.129 5.414 1.00 0.00 H new ATOM 0 HA SER A 67 -10.275 -3.996 3.705 1.00 0.00 H new ATOM 0 HB2 SER A 67 -8.605 -6.525 3.891 1.00 0.00 H new ATOM 0 HB3 SER A 67 -9.208 -5.730 2.450 1.00 0.00 H new ATOM 0 HG SER A 67 -6.961 -5.148 4.007 1.00 0.00 H new