USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=13 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 74:sc= 0.591 USER MOD Set 1.2: A 21 CYS SG : rot 71:sc= 0.913 USER MOD Set 1.3: A 23 THR OG1 : rot -159:sc= 0.0386 USER MOD Set 1.4: A 41 HIS : no HD1:sc= -6.38! C(o=-4.2!,f=-12!) USER MOD Set 1.5: A 42 HIS : no HE2:sc= -0.271 K(o=-4.2,f=-7.1!) USER MOD Set 1.6: A 45 CYS SG : rot 129:sc= 0.913 USER MOD Set 2.1: A 34 CYS SG : rot -170:sc= -0.213 USER MOD Set 2.2: A 37 CYS SG : rot 41:sc= 0.85 USER MOD Set 2.3: A 60 CYS SG : rot -28:sc= 0.00592 USER MOD Set 2.4: A 63 CYS SG : rot 65:sc= 1.24 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 145:sc= -1.14 (180deg=-1.44) USER MOD Single : A 43 THR OG1 : rot 92:sc= 0.521 USER MOD Single : A 49 ASN : amide:sc=-0.00689 X(o=-0.0069,f=-0.053) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) 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 54:sc= 1.01 USER MOD ----------------------------------------------------------------- ATOM 217 N VAL A 17 3.499 11.901 6.809 1.00 0.00 N ATOM 218 CA VAL A 17 4.574 10.923 6.692 1.00 0.00 C ATOM 219 C VAL A 17 4.815 10.211 8.018 1.00 0.00 C ATOM 220 O VAL A 17 5.280 10.817 8.984 1.00 0.00 O ATOM 221 CB VAL A 17 5.886 11.583 6.230 1.00 0.00 C ATOM 222 CG1 VAL A 17 6.998 10.550 6.131 1.00 0.00 C ATOM 223 CG2 VAL A 17 5.686 12.291 4.898 1.00 0.00 C ATOM 0 HA VAL A 17 4.260 10.195 5.944 1.00 0.00 H new ATOM 0 HB VAL A 17 6.178 12.327 6.971 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.917 11.035 5.803 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.158 10.092 7.107 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.717 9.781 5.411 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.623 12.752 4.587 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.369 11.568 4.146 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.922 13.061 5.006 1.00 0.00 H new ATOM 233 N ASP A 18 4.497 8.922 8.058 1.00 0.00 N ATOM 234 CA ASP A 18 4.681 8.126 9.266 1.00 0.00 C ATOM 235 C ASP A 18 4.787 6.642 8.928 1.00 0.00 C ATOM 236 O ASP A 18 3.915 6.082 8.263 1.00 0.00 O ATOM 237 CB ASP A 18 3.523 8.359 10.237 1.00 0.00 C ATOM 238 CG ASP A 18 3.641 7.516 11.492 1.00 0.00 C ATOM 239 OD1 ASP A 18 3.366 6.300 11.417 1.00 0.00 O ATOM 240 OD2 ASP A 18 4.007 8.072 12.549 1.00 0.00 O ATOM 0 H ASP A 18 4.110 8.406 7.268 1.00 0.00 H new ATOM 0 HA ASP A 18 5.611 8.440 9.740 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.490 9.413 10.513 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.582 8.131 9.737 1.00 0.00 H new ATOM 245 N CYS A 19 5.861 6.010 9.390 1.00 0.00 N ATOM 246 CA CYS A 19 6.082 4.592 9.136 1.00 0.00 C ATOM 247 C CYS A 19 6.563 3.882 10.398 1.00 0.00 C ATOM 248 O CYS A 19 7.062 4.515 11.329 1.00 0.00 O ATOM 249 CB CYS A 19 7.105 4.407 8.013 1.00 0.00 C ATOM 250 SG CYS A 19 7.261 2.690 7.425 1.00 0.00 S ATOM 0 H CYS A 19 6.592 6.458 9.942 1.00 0.00 H new ATOM 0 HA CYS A 19 5.133 4.151 8.831 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.826 5.043 7.173 1.00 0.00 H new ATOM 0 HB3 CYS A 19 8.079 4.750 8.363 1.00 0.00 H new ATOM 0 HG CYS A 19 6.221 2.380 6.709 1.00 0.00 H new ATOM 255 N LYS A 20 6.410 2.562 10.423 1.00 0.00 N ATOM 256 CA LYS A 20 6.829 1.764 11.569 1.00 0.00 C ATOM 257 C LYS A 20 8.291 2.031 11.912 1.00 0.00 C ATOM 258 O LYS A 20 8.651 2.157 13.083 1.00 0.00 O ATOM 259 CB LYS A 20 6.626 0.275 11.281 1.00 0.00 C ATOM 260 CG LYS A 20 7.471 -0.243 10.130 1.00 0.00 C ATOM 261 CD LYS A 20 7.213 -1.717 9.868 1.00 0.00 C ATOM 262 CE LYS A 20 8.313 -2.333 9.016 1.00 0.00 C ATOM 263 NZ LYS A 20 8.494 -3.782 9.307 1.00 0.00 N ATOM 0 H LYS A 20 5.998 2.022 9.662 1.00 0.00 H new ATOM 0 HA LYS A 20 6.215 2.050 12.423 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.862 -0.296 12.179 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.574 0.097 11.057 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.252 0.331 9.230 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.527 -0.092 10.356 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.145 -2.250 10.817 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.253 -1.836 9.366 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.072 -2.202 7.961 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.250 -1.806 9.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.252 -4.165 8.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.749 -3.906 10.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.607 -4.289 9.110 1.00 0.00 H new ATOM 277 N CYS A 21 9.129 2.118 10.885 1.00 0.00 N ATOM 278 CA CYS A 21 10.552 2.372 11.077 1.00 0.00 C ATOM 279 C CYS A 21 10.772 3.536 12.039 1.00 0.00 C ATOM 280 O CYS A 21 11.730 3.546 12.810 1.00 0.00 O ATOM 281 CB CYS A 21 11.224 2.670 9.736 1.00 0.00 C ATOM 282 SG CYS A 21 10.811 1.484 8.417 1.00 0.00 S ATOM 0 H CYS A 21 8.847 2.016 9.910 1.00 0.00 H new ATOM 0 HA CYS A 21 11.000 1.477 11.509 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.937 3.671 9.413 1.00 0.00 H new ATOM 0 HB3 CYS A 21 12.305 2.678 9.877 1.00 0.00 H new ATOM 0 HG CYS A 21 9.578 1.661 8.045 1.00 0.00 H new ATOM 287 N GLY A 22 9.875 4.517 11.987 1.00 0.00 N ATOM 288 CA GLY A 22 9.989 5.673 12.858 1.00 0.00 C ATOM 289 C GLY A 22 10.285 6.948 12.094 1.00 0.00 C ATOM 290 O GLY A 22 10.844 7.896 12.645 1.00 0.00 O ATOM 0 H GLY A 22 9.072 4.532 11.358 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.061 5.795 13.417 1.00 0.00 H new ATOM 0 HA3 GLY A 22 10.780 5.498 13.587 1.00 0.00 H new ATOM 294 N THR A 23 9.911 6.972 10.818 1.00 0.00 N ATOM 295 CA THR A 23 10.143 8.139 9.976 1.00 0.00 C ATOM 296 C THR A 23 8.981 9.121 10.067 1.00 0.00 C ATOM 297 O THR A 23 7.900 8.872 9.534 1.00 0.00 O ATOM 298 CB THR A 23 10.346 7.737 8.503 1.00 0.00 C ATOM 299 OG1 THR A 23 11.462 6.846 8.388 1.00 0.00 O ATOM 300 CG2 THR A 23 10.578 8.964 7.634 1.00 0.00 C ATOM 0 H THR A 23 9.446 6.197 10.346 1.00 0.00 H new ATOM 0 HA THR A 23 11.051 8.619 10.343 1.00 0.00 H new ATOM 0 HB THR A 23 9.443 7.234 8.159 1.00 0.00 H new ATOM 0 HG1 THR A 23 11.795 6.855 7.466 1.00 0.00 H new ATOM 0 HG21 THR A 23 10.719 8.655 6.598 1.00 0.00 H new ATOM 0 HG22 THR A 23 9.715 9.626 7.701 1.00 0.00 H new ATOM 0 HG23 THR A 23 11.467 9.492 7.979 1.00 0.00 H new ATOM 308 N LYS A 24 9.211 10.241 10.745 1.00 0.00 N ATOM 309 CA LYS A 24 8.185 11.264 10.905 1.00 0.00 C ATOM 310 C LYS A 24 8.124 12.170 9.679 1.00 0.00 C ATOM 311 O LYS A 24 7.043 12.501 9.193 1.00 0.00 O ATOM 312 CB LYS A 24 8.459 12.099 12.157 1.00 0.00 C ATOM 313 CG LYS A 24 9.826 12.760 12.160 1.00 0.00 C ATOM 314 CD LYS A 24 10.047 13.579 13.421 1.00 0.00 C ATOM 315 CE LYS A 24 11.238 14.514 13.276 1.00 0.00 C ATOM 316 NZ LYS A 24 12.527 13.813 13.529 1.00 0.00 N ATOM 0 H LYS A 24 10.100 10.463 11.193 1.00 0.00 H new ATOM 0 HA LYS A 24 7.223 10.764 11.013 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.692 12.869 12.245 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.372 11.460 13.036 1.00 0.00 H new ATOM 0 HG2 LYS A 24 10.600 11.997 12.080 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.922 13.404 11.286 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.151 14.160 13.640 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.208 12.911 14.267 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.246 14.939 12.272 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.134 15.346 13.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 13.314 14.484 13.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 12.530 13.429 14.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 12.639 13.035 12.848 1.00 0.00 H new ATOM 330 N ASP A 25 9.292 12.566 9.184 1.00 0.00 N ATOM 331 CA ASP A 25 9.371 13.432 8.013 1.00 0.00 C ATOM 332 C ASP A 25 10.145 12.754 6.887 1.00 0.00 C ATOM 333 O ASP A 25 10.915 11.822 7.123 1.00 0.00 O ATOM 334 CB ASP A 25 10.037 14.760 8.379 1.00 0.00 C ATOM 335 CG ASP A 25 11.416 14.570 8.980 1.00 0.00 C ATOM 336 OD1 ASP A 25 12.162 13.697 8.489 1.00 0.00 O ATOM 337 OD2 ASP A 25 11.749 15.295 9.940 1.00 0.00 O ATOM 0 H ASP A 25 10.196 12.301 9.575 1.00 0.00 H new ATOM 0 HA ASP A 25 8.356 13.626 7.666 1.00 0.00 H new ATOM 0 HB2 ASP A 25 10.115 15.382 7.487 1.00 0.00 H new ATOM 0 HB3 ASP A 25 9.406 15.297 9.087 1.00 0.00 H new ATOM 342 N ASP A 26 9.935 13.226 5.664 1.00 0.00 N ATOM 343 CA ASP A 26 10.613 12.665 4.501 1.00 0.00 C ATOM 344 C ASP A 26 12.067 13.122 4.447 1.00 0.00 C ATOM 345 O ASP A 26 12.355 14.273 4.117 1.00 0.00 O ATOM 346 CB ASP A 26 9.889 13.072 3.216 1.00 0.00 C ATOM 347 CG ASP A 26 9.719 14.574 3.099 1.00 0.00 C ATOM 348 OD1 ASP A 26 10.666 15.244 2.638 1.00 0.00 O ATOM 349 OD2 ASP A 26 8.638 15.080 3.470 1.00 0.00 O ATOM 0 H ASP A 26 9.301 13.996 5.452 1.00 0.00 H new ATOM 0 HA ASP A 26 10.595 11.579 4.590 1.00 0.00 H new ATOM 0 HB2 ASP A 26 10.448 12.704 2.355 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.909 12.595 3.188 1.00 0.00 H new ATOM 354 N ASP A 27 12.980 12.214 4.773 1.00 0.00 N ATOM 355 CA ASP A 27 14.405 12.524 4.762 1.00 0.00 C ATOM 356 C ASP A 27 14.911 12.703 3.334 1.00 0.00 C ATOM 357 O ASP A 27 15.601 13.674 3.026 1.00 0.00 O ATOM 358 CB ASP A 27 15.195 11.417 5.461 1.00 0.00 C ATOM 359 CG ASP A 27 16.693 11.636 5.382 1.00 0.00 C ATOM 360 OD1 ASP A 27 17.191 11.945 4.279 1.00 0.00 O ATOM 361 OD2 ASP A 27 17.368 11.499 6.424 1.00 0.00 O ATOM 0 H ASP A 27 12.759 11.257 5.048 1.00 0.00 H new ATOM 0 HA ASP A 27 14.552 13.460 5.301 1.00 0.00 H new ATOM 0 HB2 ASP A 27 14.893 11.364 6.507 1.00 0.00 H new ATOM 0 HB3 ASP A 27 14.947 10.457 5.009 1.00 0.00 H new ATOM 366 N GLY A 28 14.564 11.758 2.465 1.00 0.00 N ATOM 367 CA GLY A 28 14.992 11.829 1.081 1.00 0.00 C ATOM 368 C GLY A 28 14.835 10.507 0.356 1.00 0.00 C ATOM 369 O GLY A 28 15.664 10.147 -0.478 1.00 0.00 O ATOM 0 H GLY A 28 13.994 10.944 2.696 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.413 12.594 0.564 1.00 0.00 H new ATOM 0 HA3 GLY A 28 16.036 12.139 1.042 1.00 0.00 H new ATOM 373 N GLU A 29 13.768 9.781 0.678 1.00 0.00 N ATOM 374 CA GLU A 29 13.507 8.490 0.052 1.00 0.00 C ATOM 375 C GLU A 29 12.134 8.475 -0.612 1.00 0.00 C ATOM 376 O GLU A 29 11.242 9.235 -0.235 1.00 0.00 O ATOM 377 CB GLU A 29 13.597 7.369 1.090 1.00 0.00 C ATOM 378 CG GLU A 29 14.977 7.220 1.708 1.00 0.00 C ATOM 379 CD GLU A 29 15.957 6.520 0.786 1.00 0.00 C ATOM 380 OE1 GLU A 29 16.383 7.144 -0.208 1.00 0.00 O ATOM 381 OE2 GLU A 29 16.296 5.350 1.059 1.00 0.00 O ATOM 0 H GLU A 29 13.072 10.065 1.367 1.00 0.00 H new ATOM 0 HA GLU A 29 14.263 8.327 -0.716 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.872 7.560 1.882 1.00 0.00 H new ATOM 0 HB3 GLU A 29 13.315 6.427 0.620 1.00 0.00 H new ATOM 0 HG2 GLU A 29 15.365 8.206 1.963 1.00 0.00 H new ATOM 0 HG3 GLU A 29 14.895 6.659 2.639 1.00 0.00 H new ATOM 388 N ARG A 30 11.972 7.604 -1.603 1.00 0.00 N ATOM 389 CA ARG A 30 10.708 7.491 -2.321 1.00 0.00 C ATOM 390 C ARG A 30 9.639 6.850 -1.442 1.00 0.00 C ATOM 391 O ARG A 30 9.878 5.825 -0.805 1.00 0.00 O ATOM 392 CB ARG A 30 10.895 6.668 -3.598 1.00 0.00 C ATOM 393 CG ARG A 30 9.624 6.521 -4.419 1.00 0.00 C ATOM 394 CD ARG A 30 9.849 5.645 -5.641 1.00 0.00 C ATOM 395 NE ARG A 30 10.439 6.392 -6.749 1.00 0.00 N ATOM 396 CZ ARG A 30 11.070 5.819 -7.768 1.00 0.00 C ATOM 397 NH1 ARG A 30 11.190 4.500 -7.820 1.00 0.00 N ATOM 398 NH2 ARG A 30 11.581 6.567 -8.738 1.00 0.00 N ATOM 0 H ARG A 30 12.700 6.967 -1.927 1.00 0.00 H new ATOM 0 HA ARG A 30 10.379 8.495 -2.588 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.663 7.137 -4.213 1.00 0.00 H new ATOM 0 HB3 ARG A 30 11.262 5.677 -3.331 1.00 0.00 H new ATOM 0 HG2 ARG A 30 8.838 6.089 -3.800 1.00 0.00 H new ATOM 0 HG3 ARG A 30 9.277 7.505 -4.734 1.00 0.00 H new ATOM 0 HD2 ARG A 30 10.502 4.814 -5.376 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.899 5.215 -5.959 1.00 0.00 H new ATOM 0 HE ARG A 30 10.362 7.409 -6.740 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.797 3.922 -7.077 1.00 0.00 H new ATOM 0 HH12 ARG A 30 11.675 4.063 -8.603 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.489 7.582 -8.701 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.065 6.127 -9.520 1.00 0.00 H new ATOM 412 N MET A 31 8.459 7.462 -1.413 1.00 0.00 N ATOM 413 CA MET A 31 7.353 6.950 -0.613 1.00 0.00 C ATOM 414 C MET A 31 6.053 6.962 -1.411 1.00 0.00 C ATOM 415 O MET A 31 6.012 7.444 -2.544 1.00 0.00 O ATOM 416 CB MET A 31 7.190 7.780 0.662 1.00 0.00 C ATOM 417 CG MET A 31 8.388 7.702 1.595 1.00 0.00 C ATOM 418 SD MET A 31 8.039 8.376 3.231 1.00 0.00 S ATOM 419 CE MET A 31 9.287 9.656 3.343 1.00 0.00 C ATOM 0 H MET A 31 8.245 8.312 -1.934 1.00 0.00 H new ATOM 0 HA MET A 31 7.582 5.920 -0.340 1.00 0.00 H new ATOM 0 HB2 MET A 31 7.020 8.821 0.389 1.00 0.00 H new ATOM 0 HB3 MET A 31 6.302 7.441 1.195 1.00 0.00 H new ATOM 0 HG2 MET A 31 8.700 6.662 1.694 1.00 0.00 H new ATOM 0 HG3 MET A 31 9.224 8.245 1.153 1.00 0.00 H new ATOM 0 HE1 MET A 31 8.887 10.507 3.894 1.00 0.00 H new ATOM 0 HE2 MET A 31 10.162 9.266 3.863 1.00 0.00 H new ATOM 0 HE3 MET A 31 9.573 9.975 2.340 1.00 0.00 H new ATOM 429 N LEU A 32 4.992 6.430 -0.814 1.00 0.00 N ATOM 430 CA LEU A 32 3.690 6.379 -1.470 1.00 0.00 C ATOM 431 C LEU A 32 2.562 6.492 -0.449 1.00 0.00 C ATOM 432 O LEU A 32 2.566 5.808 0.574 1.00 0.00 O ATOM 433 CB LEU A 32 3.547 5.080 -2.264 1.00 0.00 C ATOM 434 CG LEU A 32 3.433 3.798 -1.438 1.00 0.00 C ATOM 435 CD1 LEU A 32 2.903 2.657 -2.294 1.00 0.00 C ATOM 436 CD2 LEU A 32 4.780 3.432 -0.832 1.00 0.00 C ATOM 0 H LEU A 32 5.008 6.028 0.123 1.00 0.00 H new ATOM 0 HA LEU A 32 3.622 7.224 -2.155 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.664 5.160 -2.897 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.407 4.986 -2.927 1.00 0.00 H new ATOM 0 HG LEU A 32 2.728 3.973 -0.626 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.829 1.753 -1.690 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.917 2.918 -2.679 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.583 2.481 -3.128 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.680 2.517 -0.248 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.507 3.276 -1.629 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.120 4.241 -0.185 1.00 0.00 H new ATOM 448 N ALA A 33 1.596 7.358 -0.737 1.00 0.00 N ATOM 449 CA ALA A 33 0.459 7.557 0.154 1.00 0.00 C ATOM 450 C ALA A 33 -0.573 6.448 -0.018 1.00 0.00 C ATOM 451 O ALA A 33 -1.016 6.164 -1.131 1.00 0.00 O ATOM 452 CB ALA A 33 -0.177 8.916 -0.099 1.00 0.00 C ATOM 0 H ALA A 33 1.578 7.933 -1.580 1.00 0.00 H new ATOM 0 HA ALA A 33 0.823 7.523 1.181 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.025 9.052 0.573 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.558 9.701 0.081 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.520 8.970 -1.132 1.00 0.00 H new ATOM 458 N CYS A 34 -0.953 5.822 1.092 1.00 0.00 N ATOM 459 CA CYS A 34 -1.932 4.743 1.065 1.00 0.00 C ATOM 460 C CYS A 34 -3.261 5.228 0.492 1.00 0.00 C ATOM 461 O CYS A 34 -4.031 5.906 1.172 1.00 0.00 O ATOM 462 CB CYS A 34 -2.145 4.184 2.474 1.00 0.00 C ATOM 463 SG CYS A 34 -3.718 3.291 2.689 1.00 0.00 S ATOM 0 H CYS A 34 -0.597 6.045 2.022 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.546 3.952 0.422 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.322 3.511 2.715 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.105 5.006 3.189 1.00 0.00 H new ATOM 0 HG CYS A 34 -3.905 3.040 3.951 1.00 0.00 H new ATOM 468 N ASP A 35 -3.522 4.874 -0.762 1.00 0.00 N ATOM 469 CA ASP A 35 -4.757 5.272 -1.426 1.00 0.00 C ATOM 470 C ASP A 35 -5.920 5.304 -0.439 1.00 0.00 C ATOM 471 O ASP A 35 -6.816 6.139 -0.546 1.00 0.00 O ATOM 472 CB ASP A 35 -5.074 4.314 -2.575 1.00 0.00 C ATOM 473 CG ASP A 35 -6.557 4.251 -2.885 1.00 0.00 C ATOM 474 OD1 ASP A 35 -7.161 5.320 -3.115 1.00 0.00 O ATOM 475 OD2 ASP A 35 -7.113 3.133 -2.898 1.00 0.00 O ATOM 0 H ASP A 35 -2.895 4.313 -1.338 1.00 0.00 H new ATOM 0 HA ASP A 35 -4.617 6.276 -1.827 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -4.533 4.629 -3.467 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.716 3.316 -2.321 1.00 0.00 H new ATOM 480 N GLY A 36 -5.898 4.386 0.523 1.00 0.00 N ATOM 481 CA GLY A 36 -6.955 4.326 1.515 1.00 0.00 C ATOM 482 C GLY A 36 -6.881 5.465 2.512 1.00 0.00 C ATOM 483 O GLY A 36 -7.472 6.524 2.301 1.00 0.00 O ATOM 0 H GLY A 36 -5.167 3.683 0.633 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.922 4.350 1.013 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -6.895 3.377 2.048 1.00 0.00 H new ATOM 487 N CYS A 37 -6.155 5.248 3.603 1.00 0.00 N ATOM 488 CA CYS A 37 -6.006 6.263 4.639 1.00 0.00 C ATOM 489 C CYS A 37 -5.321 7.509 4.084 1.00 0.00 C ATOM 490 O CYS A 37 -5.904 8.592 4.060 1.00 0.00 O ATOM 491 CB CYS A 37 -5.204 5.708 5.816 1.00 0.00 C ATOM 492 SG CYS A 37 -5.531 3.952 6.177 1.00 0.00 S ATOM 0 H CYS A 37 -5.660 4.377 3.793 1.00 0.00 H new ATOM 0 HA CYS A 37 -7.001 6.540 4.986 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.141 5.833 5.609 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.428 6.298 6.705 1.00 0.00 H new ATOM 0 HG CYS A 37 -5.637 3.292 5.062 1.00 0.00 H new ATOM 497 N GLY A 38 -4.079 7.346 3.640 1.00 0.00 N ATOM 498 CA GLY A 38 -3.334 8.465 3.092 1.00 0.00 C ATOM 499 C GLY A 38 -2.009 8.680 3.796 1.00 0.00 C ATOM 500 O GLY A 38 -1.594 9.817 4.020 1.00 0.00 O ATOM 0 H GLY A 38 -3.575 6.459 3.650 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.154 8.293 2.031 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -3.935 9.371 3.171 1.00 0.00 H new ATOM 504 N VAL A 39 -1.343 7.585 4.149 1.00 0.00 N ATOM 505 CA VAL A 39 -0.058 7.659 4.833 1.00 0.00 C ATOM 506 C VAL A 39 1.083 7.263 3.902 1.00 0.00 C ATOM 507 O VAL A 39 1.032 6.220 3.249 1.00 0.00 O ATOM 508 CB VAL A 39 -0.031 6.751 6.076 1.00 0.00 C ATOM 509 CG1 VAL A 39 1.239 6.984 6.880 1.00 0.00 C ATOM 510 CG2 VAL A 39 -1.265 6.985 6.934 1.00 0.00 C ATOM 0 H VAL A 39 -1.673 6.636 3.972 1.00 0.00 H new ATOM 0 HA VAL A 39 0.075 8.694 5.146 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.038 5.712 5.746 1.00 0.00 H new ATOM 0 HG11 VAL A 39 1.240 6.334 7.755 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.108 6.761 6.261 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.280 8.025 7.202 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.229 6.335 7.808 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.292 8.026 7.257 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.160 6.762 6.353 1.00 0.00 H new ATOM 520 N TRP A 40 2.112 8.101 3.847 1.00 0.00 N ATOM 521 CA TRP A 40 3.267 7.838 2.997 1.00 0.00 C ATOM 522 C TRP A 40 4.211 6.838 3.655 1.00 0.00 C ATOM 523 O TRP A 40 4.440 6.888 4.864 1.00 0.00 O ATOM 524 CB TRP A 40 4.012 9.139 2.696 1.00 0.00 C ATOM 525 CG TRP A 40 3.208 10.110 1.884 1.00 0.00 C ATOM 526 CD1 TRP A 40 2.296 11.012 2.352 1.00 0.00 C ATOM 527 CD2 TRP A 40 3.243 10.272 0.462 1.00 0.00 C ATOM 528 NE1 TRP A 40 1.762 11.726 1.307 1.00 0.00 N ATOM 529 CE2 TRP A 40 2.327 11.292 0.137 1.00 0.00 C ATOM 530 CE3 TRP A 40 3.960 9.658 -0.568 1.00 0.00 C ATOM 531 CZ2 TRP A 40 2.111 11.708 -1.174 1.00 0.00 C ATOM 532 CZ3 TRP A 40 3.744 10.071 -1.869 1.00 0.00 C ATOM 533 CH2 TRP A 40 2.826 11.088 -2.163 1.00 0.00 C ATOM 0 H TRP A 40 2.170 8.968 4.381 1.00 0.00 H new ATOM 0 HA TRP A 40 2.908 7.409 2.062 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.298 9.611 3.636 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.934 8.906 2.163 1.00 0.00 H new ATOM 0 HD1 TRP A 40 2.033 11.145 3.391 1.00 0.00 H new ATOM 0 HE1 TRP A 40 1.059 12.460 1.389 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.671 8.874 -0.351 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 1.404 12.492 -1.403 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 4.292 9.602 -2.673 1.00 0.00 H new ATOM 0 HH2 TRP A 40 2.680 11.389 -3.190 1.00 0.00 H new ATOM 544 N HIS A 41 4.758 5.930 2.852 1.00 0.00 N ATOM 545 CA HIS A 41 5.679 4.918 3.358 1.00 0.00 C ATOM 546 C HIS A 41 6.764 4.609 2.331 1.00 0.00 C ATOM 547 O HIS A 41 6.527 4.672 1.124 1.00 0.00 O ATOM 548 CB HIS A 41 4.920 3.639 3.715 1.00 0.00 C ATOM 549 CG HIS A 41 4.290 3.676 5.073 1.00 0.00 C ATOM 550 ND1 HIS A 41 4.623 2.796 6.081 1.00 0.00 N ATOM 551 CD2 HIS A 41 3.344 4.495 5.589 1.00 0.00 C ATOM 552 CE1 HIS A 41 3.908 3.070 7.157 1.00 0.00 C ATOM 553 NE2 HIS A 41 3.124 4.098 6.885 1.00 0.00 N ATOM 0 H HIS A 41 4.580 5.874 1.849 1.00 0.00 H new ATOM 0 HA HIS A 41 6.154 5.312 4.256 1.00 0.00 H new ATOM 0 HB2 HIS A 41 4.145 3.466 2.968 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.606 2.793 3.665 1.00 0.00 H new ATOM 0 HD2 HIS A 41 2.853 5.309 5.077 1.00 0.00 H new ATOM 0 HE1 HIS A 41 3.956 2.543 8.099 1.00 0.00 H new ATOM 0 HE2 HIS A 41 2.463 4.527 7.532 1.00 0.00 H new ATOM 562 N HIS A 42 7.955 4.276 2.818 1.00 0.00 N ATOM 563 CA HIS A 42 9.077 3.958 1.942 1.00 0.00 C ATOM 564 C HIS A 42 8.781 2.714 1.110 1.00 0.00 C ATOM 565 O HIS A 42 8.609 1.620 1.647 1.00 0.00 O ATOM 566 CB HIS A 42 10.349 3.744 2.764 1.00 0.00 C ATOM 567 CG HIS A 42 10.376 4.530 4.039 1.00 0.00 C ATOM 568 ND1 HIS A 42 10.403 3.940 5.286 1.00 0.00 N ATOM 569 CD2 HIS A 42 10.383 5.866 4.256 1.00 0.00 C ATOM 570 CE1 HIS A 42 10.424 4.880 6.214 1.00 0.00 C ATOM 571 NE2 HIS A 42 10.412 6.057 5.616 1.00 0.00 N ATOM 0 H HIS A 42 8.168 4.219 3.814 1.00 0.00 H new ATOM 0 HA HIS A 42 9.227 4.799 1.266 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.447 2.684 2.998 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.213 4.018 2.159 1.00 0.00 H new ATOM 0 HD1 HIS A 42 10.406 2.936 5.463 1.00 0.00 H new ATOM 0 HD2 HIS A 42 10.368 6.638 3.501 1.00 0.00 H new ATOM 0 HE1 HIS A 42 10.447 4.714 7.281 1.00 0.00 H new ATOM 579 N THR A 43 8.722 2.890 -0.207 1.00 0.00 N ATOM 580 CA THR A 43 8.445 1.783 -1.114 1.00 0.00 C ATOM 581 C THR A 43 9.299 0.567 -0.775 1.00 0.00 C ATOM 582 O THR A 43 8.779 -0.528 -0.558 1.00 0.00 O ATOM 583 CB THR A 43 8.698 2.181 -2.580 1.00 0.00 C ATOM 584 OG1 THR A 43 10.099 2.379 -2.799 1.00 0.00 O ATOM 585 CG2 THR A 43 7.939 3.451 -2.934 1.00 0.00 C ATOM 0 H THR A 43 8.862 3.789 -0.669 1.00 0.00 H new ATOM 0 HA THR A 43 7.392 1.530 -0.990 1.00 0.00 H new ATOM 0 HB THR A 43 8.342 1.374 -3.220 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.504 1.541 -3.106 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.133 3.713 -3.974 1.00 0.00 H new ATOM 0 HG22 THR A 43 6.870 3.287 -2.794 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.269 4.264 -2.288 1.00 0.00 H new ATOM 593 N ARG A 44 10.612 0.766 -0.730 1.00 0.00 N ATOM 594 CA ARG A 44 11.539 -0.315 -0.417 1.00 0.00 C ATOM 595 C ARG A 44 11.214 -0.934 0.939 1.00 0.00 C ATOM 596 O ARG A 44 11.386 -2.137 1.142 1.00 0.00 O ATOM 597 CB ARG A 44 12.979 0.201 -0.423 1.00 0.00 C ATOM 598 CG ARG A 44 13.260 1.234 0.655 1.00 0.00 C ATOM 599 CD ARG A 44 14.633 1.863 0.481 1.00 0.00 C ATOM 600 NE ARG A 44 15.708 0.906 0.731 1.00 0.00 N ATOM 601 CZ ARG A 44 16.965 1.261 0.976 1.00 0.00 C ATOM 602 NH1 ARG A 44 17.302 2.543 1.005 1.00 0.00 N ATOM 603 NH2 ARG A 44 17.887 0.332 1.194 1.00 0.00 N ATOM 0 H ARG A 44 11.058 1.666 -0.906 1.00 0.00 H new ATOM 0 HA ARG A 44 11.433 -1.084 -1.183 1.00 0.00 H new ATOM 0 HB2 ARG A 44 13.658 -0.641 -0.293 1.00 0.00 H new ATOM 0 HB3 ARG A 44 13.195 0.638 -1.398 1.00 0.00 H new ATOM 0 HG2 ARG A 44 12.496 2.011 0.623 1.00 0.00 H new ATOM 0 HG3 ARG A 44 13.196 0.764 1.636 1.00 0.00 H new ATOM 0 HD2 ARG A 44 14.726 2.257 -0.531 1.00 0.00 H new ATOM 0 HD3 ARG A 44 14.734 2.708 1.162 1.00 0.00 H new ATOM 0 HE ARG A 44 15.482 -0.088 0.717 1.00 0.00 H new ATOM 0 HH11 ARG A 44 16.596 3.260 0.839 1.00 0.00 H new ATOM 0 HH12 ARG A 44 18.268 2.812 1.193 1.00 0.00 H new ATOM 0 HH21 ARG A 44 17.631 -0.655 1.174 1.00 0.00 H new ATOM 0 HH22 ARG A 44 18.852 0.605 1.382 1.00 0.00 H new ATOM 617 N CYS A 45 10.744 -0.105 1.865 1.00 0.00 N ATOM 618 CA CYS A 45 10.396 -0.569 3.202 1.00 0.00 C ATOM 619 C CYS A 45 9.197 -1.511 3.156 1.00 0.00 C ATOM 620 O CYS A 45 9.129 -2.484 3.909 1.00 0.00 O ATOM 621 CB CYS A 45 10.089 0.621 4.114 1.00 0.00 C ATOM 622 SG CYS A 45 9.558 0.153 5.792 1.00 0.00 S ATOM 0 H CYS A 45 10.595 0.893 1.713 1.00 0.00 H new ATOM 0 HA CYS A 45 11.250 -1.115 3.603 1.00 0.00 H new ATOM 0 HB2 CYS A 45 10.978 1.248 4.187 1.00 0.00 H new ATOM 0 HB3 CYS A 45 9.309 1.227 3.653 1.00 0.00 H new ATOM 0 HG CYS A 45 10.271 0.796 6.668 1.00 0.00 H new ATOM 627 N ILE A 46 8.254 -1.216 2.268 1.00 0.00 N ATOM 628 CA ILE A 46 7.058 -2.038 2.123 1.00 0.00 C ATOM 629 C ILE A 46 7.316 -3.227 1.204 1.00 0.00 C ATOM 630 O ILE A 46 6.607 -4.231 1.257 1.00 0.00 O ATOM 631 CB ILE A 46 5.878 -1.220 1.566 1.00 0.00 C ATOM 632 CG1 ILE A 46 6.268 -0.557 0.243 1.00 0.00 C ATOM 633 CG2 ILE A 46 5.433 -0.174 2.578 1.00 0.00 C ATOM 634 CD1 ILE A 46 5.095 0.042 -0.502 1.00 0.00 C ATOM 0 H ILE A 46 8.294 -0.415 1.638 1.00 0.00 H new ATOM 0 HA ILE A 46 6.801 -2.400 3.118 1.00 0.00 H new ATOM 0 HB ILE A 46 5.043 -1.895 1.380 1.00 0.00 H new ATOM 0 HG12 ILE A 46 7.001 0.226 0.440 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.754 -1.295 -0.395 1.00 0.00 H new ATOM 0 HG21 ILE A 46 4.598 0.396 2.169 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.119 -0.668 3.498 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.262 0.500 2.793 1.00 0.00 H new ATOM 0 HD11 ILE A 46 5.446 0.494 -1.430 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.371 -0.740 -0.731 1.00 0.00 H new ATOM 0 HD13 ILE A 46 4.622 0.804 0.117 1.00 0.00 H new ATOM 646 N GLY A 47 8.339 -3.107 0.363 1.00 0.00 N ATOM 647 CA GLY A 47 8.674 -4.180 -0.555 1.00 0.00 C ATOM 648 C GLY A 47 9.099 -3.668 -1.916 1.00 0.00 C ATOM 649 O GLY A 47 10.133 -4.076 -2.446 1.00 0.00 O ATOM 0 H GLY A 47 8.941 -2.286 0.301 1.00 0.00 H new ATOM 0 HA2 GLY A 47 9.478 -4.780 -0.129 1.00 0.00 H new ATOM 0 HA3 GLY A 47 7.812 -4.837 -0.671 1.00 0.00 H new ATOM 653 N ILE A 48 8.299 -2.772 -2.485 1.00 0.00 N ATOM 654 CA ILE A 48 8.598 -2.204 -3.794 1.00 0.00 C ATOM 655 C ILE A 48 9.874 -1.369 -3.753 1.00 0.00 C ATOM 656 O ILE A 48 9.860 -0.217 -3.321 1.00 0.00 O ATOM 657 CB ILE A 48 7.440 -1.326 -4.304 1.00 0.00 C ATOM 658 CG1 ILE A 48 6.211 -2.187 -4.602 1.00 0.00 C ATOM 659 CG2 ILE A 48 7.866 -0.555 -5.545 1.00 0.00 C ATOM 660 CD1 ILE A 48 5.284 -2.348 -3.417 1.00 0.00 C ATOM 0 H ILE A 48 7.439 -2.424 -2.060 1.00 0.00 H new ATOM 0 HA ILE A 48 8.737 -3.042 -4.477 1.00 0.00 H new ATOM 0 HB ILE A 48 7.178 -0.609 -3.526 1.00 0.00 H new ATOM 0 HG12 ILE A 48 5.657 -1.742 -5.428 1.00 0.00 H new ATOM 0 HG13 ILE A 48 6.539 -3.172 -4.933 1.00 0.00 H new ATOM 0 HG21 ILE A 48 7.037 0.061 -5.893 1.00 0.00 H new ATOM 0 HG22 ILE A 48 8.715 0.084 -5.303 1.00 0.00 H new ATOM 0 HG23 ILE A 48 8.151 -1.256 -6.329 1.00 0.00 H new ATOM 0 HD11 ILE A 48 4.435 -2.970 -3.701 1.00 0.00 H new ATOM 0 HD12 ILE A 48 5.822 -2.822 -2.596 1.00 0.00 H new ATOM 0 HD13 ILE A 48 4.926 -1.369 -3.099 1.00 0.00 H new ATOM 672 N ASN A 49 10.975 -1.959 -4.207 1.00 0.00 N ATOM 673 CA ASN A 49 12.260 -1.269 -4.223 1.00 0.00 C ATOM 674 C ASN A 49 12.346 -0.307 -5.404 1.00 0.00 C ATOM 675 O ASN A 49 11.831 -0.588 -6.485 1.00 0.00 O ATOM 676 CB ASN A 49 13.405 -2.282 -4.292 1.00 0.00 C ATOM 677 CG ASN A 49 13.685 -2.929 -2.949 1.00 0.00 C ATOM 678 OD1 ASN A 49 14.639 -2.567 -2.260 1.00 0.00 O ATOM 679 ND2 ASN A 49 12.853 -3.893 -2.572 1.00 0.00 N ATOM 0 H ASN A 49 11.003 -2.912 -4.568 1.00 0.00 H new ATOM 0 HA ASN A 49 12.347 -0.694 -3.301 1.00 0.00 H new ATOM 0 HB2 ASN A 49 13.160 -3.055 -5.021 1.00 0.00 H new ATOM 0 HB3 ASN A 49 14.307 -1.784 -4.647 1.00 0.00 H new ATOM 0 HD21 ASN A 49 12.992 -4.366 -1.679 1.00 0.00 H new ATOM 0 HD22 ASN A 49 12.075 -4.160 -3.175 1.00 0.00 H new ATOM 686 N ASN A 50 13.001 0.830 -5.187 1.00 0.00 N ATOM 687 CA ASN A 50 13.154 1.834 -6.234 1.00 0.00 C ATOM 688 C ASN A 50 13.299 1.176 -7.602 1.00 0.00 C ATOM 689 O ASN A 50 12.738 1.647 -8.591 1.00 0.00 O ATOM 690 CB ASN A 50 14.371 2.716 -5.948 1.00 0.00 C ATOM 691 CG ASN A 50 14.227 4.108 -6.533 1.00 0.00 C ATOM 692 OD1 ASN A 50 14.434 4.314 -7.729 1.00 0.00 O ATOM 693 ND2 ASN A 50 13.871 5.070 -5.691 1.00 0.00 N ATOM 0 H ASN A 50 13.433 1.078 -4.297 1.00 0.00 H new ATOM 0 HA ASN A 50 12.258 2.454 -6.243 1.00 0.00 H new ATOM 0 HB2 ASN A 50 14.517 2.791 -4.870 1.00 0.00 H new ATOM 0 HB3 ASN A 50 15.263 2.243 -6.358 1.00 0.00 H new ATOM 0 HD21 ASN A 50 13.759 6.026 -6.027 1.00 0.00 H new ATOM 0 HD22 ASN A 50 13.710 4.853 -4.707 1.00 0.00 H new ATOM 700 N ALA A 51 14.055 0.084 -7.651 1.00 0.00 N ATOM 701 CA ALA A 51 14.272 -0.640 -8.897 1.00 0.00 C ATOM 702 C ALA A 51 13.000 -0.682 -9.736 1.00 0.00 C ATOM 703 O ALA A 51 12.972 -0.188 -10.864 1.00 0.00 O ATOM 704 CB ALA A 51 14.763 -2.051 -8.609 1.00 0.00 C ATOM 0 H ALA A 51 14.528 -0.319 -6.842 1.00 0.00 H new ATOM 0 HA ALA A 51 15.035 -0.111 -9.468 1.00 0.00 H new ATOM 0 HB1 ALA A 51 14.921 -2.580 -9.549 1.00 0.00 H new ATOM 0 HB2 ALA A 51 15.702 -2.004 -8.057 1.00 0.00 H new ATOM 0 HB3 ALA A 51 14.019 -2.581 -8.015 1.00 0.00 H new ATOM 710 N ASP A 52 11.949 -1.274 -9.180 1.00 0.00 N ATOM 711 CA ASP A 52 10.673 -1.380 -9.877 1.00 0.00 C ATOM 712 C ASP A 52 9.797 -0.163 -9.595 1.00 0.00 C ATOM 713 O ASP A 52 10.125 0.668 -8.749 1.00 0.00 O ATOM 714 CB ASP A 52 9.943 -2.657 -9.460 1.00 0.00 C ATOM 715 CG ASP A 52 10.417 -3.873 -10.231 1.00 0.00 C ATOM 716 OD1 ASP A 52 10.485 -3.798 -11.476 1.00 0.00 O ATOM 717 OD2 ASP A 52 10.722 -4.900 -9.589 1.00 0.00 O ATOM 0 H ASP A 52 11.956 -1.688 -8.248 1.00 0.00 H new ATOM 0 HA ASP A 52 10.875 -1.420 -10.947 1.00 0.00 H new ATOM 0 HB2 ASP A 52 10.092 -2.826 -8.394 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.872 -2.527 -9.615 1.00 0.00 H new ATOM 722 N ALA A 53 8.680 -0.065 -10.310 1.00 0.00 N ATOM 723 CA ALA A 53 7.757 1.049 -10.135 1.00 0.00 C ATOM 724 C ALA A 53 6.753 0.760 -9.024 1.00 0.00 C ATOM 725 O ALA A 53 6.844 -0.260 -8.341 1.00 0.00 O ATOM 726 CB ALA A 53 7.032 1.343 -11.440 1.00 0.00 C ATOM 0 H ALA A 53 8.393 -0.744 -11.015 1.00 0.00 H new ATOM 0 HA ALA A 53 8.336 1.927 -9.847 1.00 0.00 H new ATOM 0 HB1 ALA A 53 6.346 2.177 -11.295 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.759 1.601 -12.210 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.471 0.462 -11.751 1.00 0.00 H new ATOM 732 N LEU A 54 5.797 1.666 -8.848 1.00 0.00 N ATOM 733 CA LEU A 54 4.775 1.509 -7.818 1.00 0.00 C ATOM 734 C LEU A 54 3.505 0.897 -8.400 1.00 0.00 C ATOM 735 O LEU A 54 3.154 1.119 -9.559 1.00 0.00 O ATOM 736 CB LEU A 54 4.457 2.861 -7.178 1.00 0.00 C ATOM 737 CG LEU A 54 5.658 3.677 -6.699 1.00 0.00 C ATOM 738 CD1 LEU A 54 6.125 4.629 -7.789 1.00 0.00 C ATOM 739 CD2 LEU A 54 5.312 4.443 -5.431 1.00 0.00 C ATOM 0 H LEU A 54 5.708 2.516 -9.404 1.00 0.00 H new ATOM 0 HA LEU A 54 5.164 0.835 -7.055 1.00 0.00 H new ATOM 0 HB2 LEU A 54 3.901 3.460 -7.899 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.796 2.691 -6.328 1.00 0.00 H new ATOM 0 HG LEU A 54 6.473 2.989 -6.472 1.00 0.00 H new ATOM 0 HD11 LEU A 54 6.980 5.201 -7.430 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.415 4.058 -8.671 1.00 0.00 H new ATOM 0 HD13 LEU A 54 5.315 5.311 -8.048 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.179 5.018 -5.105 1.00 0.00 H new ATOM 0 HD22 LEU A 54 4.482 5.120 -5.630 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.027 3.740 -4.648 1.00 0.00 H new ATOM 751 N PRO A 55 2.796 0.109 -7.577 1.00 0.00 N ATOM 752 CA PRO A 55 1.552 -0.548 -7.988 1.00 0.00 C ATOM 753 C PRO A 55 0.410 0.442 -8.182 1.00 0.00 C ATOM 754 O PRO A 55 0.498 1.597 -7.764 1.00 0.00 O ATOM 755 CB PRO A 55 1.249 -1.493 -6.822 1.00 0.00 C ATOM 756 CG PRO A 55 1.922 -0.872 -5.647 1.00 0.00 C ATOM 757 CD PRO A 55 3.155 -0.200 -6.183 1.00 0.00 C ATOM 0 HA PRO A 55 1.656 -1.053 -8.948 1.00 0.00 H new ATOM 0 HB2 PRO A 55 0.176 -1.589 -6.659 1.00 0.00 H new ATOM 0 HB3 PRO A 55 1.633 -2.495 -7.014 1.00 0.00 H new ATOM 0 HG2 PRO A 55 1.267 -0.152 -5.158 1.00 0.00 H new ATOM 0 HG3 PRO A 55 2.180 -1.625 -4.902 1.00 0.00 H new ATOM 0 HD2 PRO A 55 3.398 0.702 -5.621 1.00 0.00 H new ATOM 0 HD3 PRO A 55 4.025 -0.854 -6.128 1.00 0.00 H new ATOM 765 N SER A 56 -0.663 -0.016 -8.819 1.00 0.00 N ATOM 766 CA SER A 56 -1.823 0.832 -9.072 1.00 0.00 C ATOM 767 C SER A 56 -2.447 1.303 -7.762 1.00 0.00 C ATOM 768 O SER A 56 -2.844 2.461 -7.630 1.00 0.00 O ATOM 769 CB SER A 56 -2.862 0.076 -9.902 1.00 0.00 C ATOM 770 OG SER A 56 -2.499 0.050 -11.271 1.00 0.00 O ATOM 0 H SER A 56 -0.754 -0.970 -9.170 1.00 0.00 H new ATOM 0 HA SER A 56 -1.489 1.706 -9.630 1.00 0.00 H new ATOM 0 HB2 SER A 56 -2.959 -0.943 -9.529 1.00 0.00 H new ATOM 0 HB3 SER A 56 -3.837 0.550 -9.790 1.00 0.00 H new ATOM 0 HG SER A 56 -3.178 -0.440 -11.780 1.00 0.00 H new ATOM 776 N LYS A 57 -2.530 0.397 -6.793 1.00 0.00 N ATOM 777 CA LYS A 57 -3.104 0.717 -5.492 1.00 0.00 C ATOM 778 C LYS A 57 -2.319 0.044 -4.371 1.00 0.00 C ATOM 779 O LYS A 57 -1.873 -1.095 -4.509 1.00 0.00 O ATOM 780 CB LYS A 57 -4.570 0.281 -5.437 1.00 0.00 C ATOM 781 CG LYS A 57 -4.759 -1.225 -5.502 1.00 0.00 C ATOM 782 CD LYS A 57 -4.840 -1.715 -6.938 1.00 0.00 C ATOM 783 CE LYS A 57 -4.814 -3.234 -7.010 1.00 0.00 C ATOM 784 NZ LYS A 57 -3.425 -3.760 -7.122 1.00 0.00 N ATOM 0 H LYS A 57 -2.206 -0.566 -6.885 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.048 1.797 -5.353 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -5.018 0.656 -4.516 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -5.109 0.743 -6.264 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -3.931 -1.719 -4.994 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -5.669 -1.502 -4.970 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -5.755 -1.343 -7.399 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -4.006 -1.308 -7.510 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -5.289 -3.648 -6.120 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -5.399 -3.567 -7.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -3.450 -4.799 -7.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -2.980 -3.385 -7.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -2.874 -3.464 -6.291 1.00 0.00 H new ATOM 798 N PHE A 58 -2.157 0.754 -3.259 1.00 0.00 N ATOM 799 CA PHE A 58 -1.427 0.224 -2.113 1.00 0.00 C ATOM 800 C PHE A 58 -2.103 0.623 -0.805 1.00 0.00 C ATOM 801 O PHE A 58 -2.647 1.722 -0.684 1.00 0.00 O ATOM 802 CB PHE A 58 0.019 0.725 -2.127 1.00 0.00 C ATOM 803 CG PHE A 58 0.674 0.700 -0.776 1.00 0.00 C ATOM 804 CD1 PHE A 58 1.141 -0.489 -0.239 1.00 0.00 C ATOM 805 CD2 PHE A 58 0.825 1.866 -0.042 1.00 0.00 C ATOM 806 CE1 PHE A 58 1.744 -0.515 1.004 1.00 0.00 C ATOM 807 CE2 PHE A 58 1.427 1.847 1.202 1.00 0.00 C ATOM 808 CZ PHE A 58 1.888 0.655 1.725 1.00 0.00 C ATOM 0 H PHE A 58 -2.521 1.698 -3.127 1.00 0.00 H new ATOM 0 HA PHE A 58 -1.428 -0.864 -2.184 1.00 0.00 H new ATOM 0 HB2 PHE A 58 0.601 0.112 -2.816 1.00 0.00 H new ATOM 0 HB3 PHE A 58 0.038 1.744 -2.513 1.00 0.00 H new ATOM 0 HD1 PHE A 58 1.032 -1.406 -0.799 1.00 0.00 H new ATOM 0 HD2 PHE A 58 0.468 2.801 -0.447 1.00 0.00 H new ATOM 0 HE1 PHE A 58 2.102 -1.449 1.412 1.00 0.00 H new ATOM 0 HE2 PHE A 58 1.537 2.763 1.764 1.00 0.00 H new ATOM 0 HZ PHE A 58 2.360 0.637 2.696 1.00 0.00 H new ATOM 818 N LEU A 59 -2.066 -0.276 0.172 1.00 0.00 N ATOM 819 CA LEU A 59 -2.676 -0.019 1.472 1.00 0.00 C ATOM 820 C LEU A 59 -1.672 -0.247 2.598 1.00 0.00 C ATOM 821 O LEU A 59 -0.941 -1.237 2.601 1.00 0.00 O ATOM 822 CB LEU A 59 -3.897 -0.918 1.671 1.00 0.00 C ATOM 823 CG LEU A 59 -5.081 -0.660 0.739 1.00 0.00 C ATOM 824 CD1 LEU A 59 -6.179 -1.685 0.974 1.00 0.00 C ATOM 825 CD2 LEU A 59 -5.615 0.752 0.935 1.00 0.00 C ATOM 0 H LEU A 59 -1.620 -1.190 0.089 1.00 0.00 H new ATOM 0 HA LEU A 59 -2.993 1.024 1.498 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -3.583 -1.955 1.548 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -4.240 -0.808 2.700 1.00 0.00 H new ATOM 0 HG LEU A 59 -4.737 -0.758 -0.291 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -7.013 -1.485 0.302 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -5.790 -2.685 0.783 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -6.522 -1.621 2.007 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -6.457 0.919 0.264 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -5.943 0.877 1.967 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -4.827 1.473 0.715 1.00 0.00 H new ATOM 837 N CYS A 60 -1.645 0.675 3.554 1.00 0.00 N ATOM 838 CA CYS A 60 -0.734 0.575 4.688 1.00 0.00 C ATOM 839 C CYS A 60 -1.080 -0.629 5.560 1.00 0.00 C ATOM 840 O CYS A 60 -2.172 -1.187 5.460 1.00 0.00 O ATOM 841 CB CYS A 60 -0.784 1.856 5.524 1.00 0.00 C ATOM 842 SG CYS A 60 -2.399 2.171 6.305 1.00 0.00 S ATOM 0 H CYS A 60 -2.244 1.501 3.566 1.00 0.00 H new ATOM 0 HA CYS A 60 0.276 0.442 4.300 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -0.021 1.800 6.301 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -0.529 2.703 4.887 1.00 0.00 H new ATOM 0 HG CYS A 60 -3.341 1.643 5.582 1.00 0.00 H new ATOM 847 N PHE A 61 -0.141 -1.023 6.414 1.00 0.00 N ATOM 848 CA PHE A 61 -0.346 -2.161 7.303 1.00 0.00 C ATOM 849 C PHE A 61 -1.751 -2.140 7.897 1.00 0.00 C ATOM 850 O PHE A 61 -2.567 -3.019 7.619 1.00 0.00 O ATOM 851 CB PHE A 61 0.695 -2.152 8.424 1.00 0.00 C ATOM 852 CG PHE A 61 2.091 -2.436 7.949 1.00 0.00 C ATOM 853 CD1 PHE A 61 2.899 -1.412 7.481 1.00 0.00 C ATOM 854 CD2 PHE A 61 2.595 -3.726 7.969 1.00 0.00 C ATOM 855 CE1 PHE A 61 4.185 -1.670 7.043 1.00 0.00 C ATOM 856 CE2 PHE A 61 3.880 -3.990 7.533 1.00 0.00 C ATOM 857 CZ PHE A 61 4.675 -2.961 7.068 1.00 0.00 C ATOM 0 H PHE A 61 0.769 -0.572 6.509 1.00 0.00 H new ATOM 0 HA PHE A 61 -0.232 -3.074 6.718 1.00 0.00 H new ATOM 0 HB2 PHE A 61 0.678 -1.180 8.916 1.00 0.00 H new ATOM 0 HB3 PHE A 61 0.417 -2.893 9.173 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.520 -0.401 7.458 1.00 0.00 H new ATOM 0 HD2 PHE A 61 1.977 -4.535 8.329 1.00 0.00 H new ATOM 0 HE1 PHE A 61 4.805 -0.863 6.682 1.00 0.00 H new ATOM 0 HE2 PHE A 61 4.262 -5.000 7.556 1.00 0.00 H new ATOM 0 HZ PHE A 61 5.678 -3.165 6.724 1.00 0.00 H new ATOM 867 N ARG A 62 -2.025 -1.132 8.718 1.00 0.00 N ATOM 868 CA ARG A 62 -3.330 -0.997 9.353 1.00 0.00 C ATOM 869 C ARG A 62 -4.440 -1.479 8.424 1.00 0.00 C ATOM 870 O ARG A 62 -5.314 -2.247 8.828 1.00 0.00 O ATOM 871 CB ARG A 62 -3.580 0.459 9.751 1.00 0.00 C ATOM 872 CG ARG A 62 -2.942 0.846 11.075 1.00 0.00 C ATOM 873 CD ARG A 62 -3.657 0.195 12.249 1.00 0.00 C ATOM 874 NE ARG A 62 -4.745 1.026 12.757 1.00 0.00 N ATOM 875 CZ ARG A 62 -5.728 0.563 13.521 1.00 0.00 C ATOM 876 NH1 ARG A 62 -5.759 -0.717 13.864 1.00 0.00 N ATOM 877 NH2 ARG A 62 -6.683 1.382 13.944 1.00 0.00 N ATOM 0 H ARG A 62 -1.361 -0.397 8.959 1.00 0.00 H new ATOM 0 HA ARG A 62 -3.335 -1.617 10.249 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -3.196 1.112 8.967 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -4.655 0.631 9.811 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -1.893 0.548 11.076 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.966 1.930 11.189 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -4.054 -0.772 11.941 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -2.942 0.006 13.049 1.00 0.00 H new ATOM 0 HE ARG A 62 -4.750 2.016 12.512 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -5.027 -1.349 13.541 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -6.515 -1.070 14.451 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -6.662 2.368 13.682 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -7.438 1.026 14.531 1.00 0.00 H new ATOM 891 N CYS A 63 -4.400 -1.023 7.176 1.00 0.00 N ATOM 892 CA CYS A 63 -5.401 -1.406 6.189 1.00 0.00 C ATOM 893 C CYS A 63 -5.336 -2.903 5.900 1.00 0.00 C ATOM 894 O CYS A 63 -6.360 -3.588 5.889 1.00 0.00 O ATOM 895 CB CYS A 63 -5.199 -0.617 4.894 1.00 0.00 C ATOM 896 SG CYS A 63 -5.946 1.045 4.911 1.00 0.00 S ATOM 0 H CYS A 63 -3.684 -0.387 6.825 1.00 0.00 H new ATOM 0 HA CYS A 63 -6.385 -1.175 6.598 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -4.130 -0.521 4.702 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -5.622 -1.185 4.065 1.00 0.00 H new ATOM 0 HG CYS A 63 -5.351 1.779 5.804 1.00 0.00 H new ATOM 901 N ILE A 64 -4.128 -3.403 5.668 1.00 0.00 N ATOM 902 CA ILE A 64 -3.929 -4.818 5.381 1.00 0.00 C ATOM 903 C ILE A 64 -4.901 -5.682 6.177 1.00 0.00 C ATOM 904 O ILE A 64 -5.439 -6.662 5.663 1.00 0.00 O ATOM 905 CB ILE A 64 -2.489 -5.260 5.699 1.00 0.00 C ATOM 906 CG1 ILE A 64 -1.488 -4.442 4.880 1.00 0.00 C ATOM 907 CG2 ILE A 64 -2.317 -6.747 5.422 1.00 0.00 C ATOM 908 CD1 ILE A 64 -1.662 -4.595 3.386 1.00 0.00 C ATOM 0 H ILE A 64 -3.271 -2.849 5.673 1.00 0.00 H new ATOM 0 HA ILE A 64 -4.115 -4.953 4.315 1.00 0.00 H new ATOM 0 HB ILE A 64 -2.296 -5.082 6.757 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -1.590 -3.389 5.144 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -0.476 -4.743 5.152 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -1.294 -7.044 5.652 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -3.008 -7.315 6.044 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -2.526 -6.948 4.371 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -0.919 -3.987 2.869 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -1.531 -5.641 3.110 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -2.661 -4.267 3.101 1.00 0.00 H new ATOM 920 N GLU A 65 -5.123 -5.310 7.434 1.00 0.00 N ATOM 921 CA GLU A 65 -6.032 -6.051 8.300 1.00 0.00 C ATOM 922 C GLU A 65 -7.458 -5.521 8.174 1.00 0.00 C ATOM 923 O GLU A 65 -8.424 -6.280 8.255 1.00 0.00 O ATOM 924 CB GLU A 65 -5.571 -5.962 9.756 1.00 0.00 C ATOM 925 CG GLU A 65 -4.576 -7.043 10.147 1.00 0.00 C ATOM 926 CD GLU A 65 -5.189 -8.430 10.136 1.00 0.00 C ATOM 927 OE1 GLU A 65 -6.421 -8.535 10.307 1.00 0.00 O ATOM 928 OE2 GLU A 65 -4.436 -9.410 9.956 1.00 0.00 O ATOM 0 H GLU A 65 -4.686 -4.501 7.875 1.00 0.00 H new ATOM 0 HA GLU A 65 -6.021 -7.095 7.986 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -5.119 -4.985 9.926 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -6.442 -6.028 10.409 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -3.730 -7.018 9.461 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -4.186 -6.830 11.142 1.00 0.00 H new ATOM 935 N LEU A 66 -7.580 -4.213 7.975 1.00 0.00 N ATOM 936 CA LEU A 66 -8.887 -3.579 7.838 1.00 0.00 C ATOM 937 C LEU A 66 -9.669 -4.189 6.679 1.00 0.00 C ATOM 938 O LEU A 66 -10.863 -4.464 6.799 1.00 0.00 O ATOM 939 CB LEU A 66 -8.726 -2.073 7.623 1.00 0.00 C ATOM 940 CG LEU A 66 -9.884 -1.199 8.104 1.00 0.00 C ATOM 941 CD1 LEU A 66 -11.028 -1.229 7.102 1.00 0.00 C ATOM 942 CD2 LEU A 66 -10.362 -1.653 9.476 1.00 0.00 C ATOM 0 H LEU A 66 -6.790 -3.571 7.905 1.00 0.00 H new ATOM 0 HA LEU A 66 -9.445 -3.750 8.759 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -7.817 -1.749 8.130 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -8.578 -1.892 6.558 1.00 0.00 H new ATOM 0 HG LEU A 66 -9.528 -0.172 8.187 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -11.843 -0.601 7.462 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -10.679 -0.855 6.140 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -11.383 -2.253 6.986 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -11.187 -1.019 9.802 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -10.700 -2.688 9.420 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -9.542 -1.578 10.190 1.00 0.00 H new ATOM 954 N SER A 67 -8.987 -4.400 5.558 1.00 0.00 N ATOM 955 CA SER A 67 -9.618 -4.976 4.376 1.00 0.00 C ATOM 956 C SER A 67 -9.127 -6.401 4.138 1.00 0.00 C ATOM 957 O SER A 67 -8.012 -6.614 3.662 1.00 0.00 O ATOM 958 CB SER A 67 -9.329 -4.113 3.146 1.00 0.00 C ATOM 959 OG SER A 67 -7.978 -4.243 2.738 1.00 0.00 O ATOM 0 H SER A 67 -7.997 -4.181 5.443 1.00 0.00 H new ATOM 0 HA SER A 67 -10.694 -5.005 4.546 1.00 0.00 H new ATOM 0 HB2 SER A 67 -9.989 -4.406 2.329 1.00 0.00 H new ATOM 0 HB3 SER A 67 -9.545 -3.069 3.372 1.00 0.00 H new ATOM 0 HG SER A 67 -7.765 -5.191 2.610 1.00 0.00 H new