USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=12 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 52:sc= -0.768 USER MOD Set 1.2: A 21 CYS SG : rot 180:sc= 0.103 USER MOD Set 1.3: A 23 THR OG1 : rot -170:sc= 0 USER MOD Set 1.4: A 41 HIS : no HD1:sc= 0.118 K(o=-2.9,f=-11!) USER MOD Set 1.5: A 42 HIS : no HE2:sc= -0.0301 X(o=-2.9,f=-2.6) USER MOD Set 1.6: A 45 CYS SG : rot 157:sc= -2.29 USER MOD Set 2.1: A 34 CYS SG : rot 161:sc= 0.562 USER MOD Set 2.2: A 37 CYS SG : rot 39:sc= 1.09 USER MOD Set 2.3: A 60 CYS SG : rot -59:sc= -0.613 USER MOD Set 2.4: A 63 CYS SG : rot 55:sc= 1.61 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 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot -71:sc= 0.0387 USER MOD Single : A 49 ASN : amide:sc= -0.157 K(o=-0.16,f=-0.77) USER MOD Single : A 50 ASN : amide:sc= -0.0127 X(o=-0.013,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 -56:sc= 0.0256 USER MOD ----------------------------------------------------------------- ATOM 217 N VAL A 17 3.279 11.896 6.290 1.00 0.00 N ATOM 218 CA VAL A 17 4.478 11.134 5.962 1.00 0.00 C ATOM 219 C VAL A 17 4.838 10.167 7.084 1.00 0.00 C ATOM 220 O VAL A 17 5.605 9.224 6.883 1.00 0.00 O ATOM 221 CB VAL A 17 5.678 12.063 5.695 1.00 0.00 C ATOM 222 CG1 VAL A 17 5.432 12.910 4.456 1.00 0.00 C ATOM 223 CG2 VAL A 17 5.951 12.942 6.906 1.00 0.00 C ATOM 0 HA VAL A 17 4.257 10.569 5.056 1.00 0.00 H new ATOM 0 HB VAL A 17 6.559 11.447 5.516 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.290 13.560 4.283 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.290 12.260 3.593 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.540 13.519 4.603 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.802 13.592 6.700 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.073 13.551 7.119 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.175 12.314 7.768 1.00 0.00 H new ATOM 233 N ASP A 18 4.280 10.406 8.266 1.00 0.00 N ATOM 234 CA ASP A 18 4.541 9.554 9.421 1.00 0.00 C ATOM 235 C ASP A 18 4.366 8.082 9.061 1.00 0.00 C ATOM 236 O ASP A 18 3.246 7.573 9.008 1.00 0.00 O ATOM 237 CB ASP A 18 3.608 9.924 10.575 1.00 0.00 C ATOM 238 CG ASP A 18 3.821 11.345 11.059 1.00 0.00 C ATOM 239 OD1 ASP A 18 4.034 12.236 10.209 1.00 0.00 O ATOM 240 OD2 ASP A 18 3.775 11.566 12.287 1.00 0.00 O ATOM 0 H ASP A 18 3.644 11.182 8.450 1.00 0.00 H new ATOM 0 HA ASP A 18 5.573 9.713 9.733 1.00 0.00 H new ATOM 0 HB2 ASP A 18 2.573 9.804 10.255 1.00 0.00 H new ATOM 0 HB3 ASP A 18 3.768 9.233 11.403 1.00 0.00 H new ATOM 245 N CYS A 19 5.481 7.403 8.813 1.00 0.00 N ATOM 246 CA CYS A 19 5.452 5.989 8.457 1.00 0.00 C ATOM 247 C CYS A 19 5.555 5.112 9.701 1.00 0.00 C ATOM 248 O CYS A 19 5.990 5.566 10.760 1.00 0.00 O ATOM 249 CB CYS A 19 6.594 5.662 7.493 1.00 0.00 C ATOM 250 SG CYS A 19 6.664 3.912 6.990 1.00 0.00 S ATOM 0 H CYS A 19 6.416 7.809 8.852 1.00 0.00 H new ATOM 0 HA CYS A 19 4.500 5.783 7.967 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.492 6.281 6.602 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.540 5.932 7.962 1.00 0.00 H new ATOM 0 HG CYS A 19 5.497 3.538 6.558 1.00 0.00 H new ATOM 255 N LYS A 20 5.153 3.853 9.566 1.00 0.00 N ATOM 256 CA LYS A 20 5.200 2.911 10.677 1.00 0.00 C ATOM 257 C LYS A 20 6.553 2.964 11.379 1.00 0.00 C ATOM 258 O LYS A 20 6.643 2.772 12.592 1.00 0.00 O ATOM 259 CB LYS A 20 4.928 1.489 10.179 1.00 0.00 C ATOM 260 CG LYS A 20 6.160 0.790 9.631 1.00 0.00 C ATOM 261 CD LYS A 20 5.913 -0.695 9.426 1.00 0.00 C ATOM 262 CE LYS A 20 7.189 -1.502 9.608 1.00 0.00 C ATOM 263 NZ LYS A 20 7.375 -1.936 11.020 1.00 0.00 N ATOM 0 H LYS A 20 4.791 3.461 8.697 1.00 0.00 H new ATOM 0 HA LYS A 20 4.428 3.193 11.392 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.520 0.898 10.999 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.165 1.525 9.401 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.447 1.246 8.684 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.995 0.930 10.318 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.159 -1.041 10.133 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.514 -0.864 8.426 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.160 -2.378 8.960 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.045 -0.903 9.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.256 -2.483 11.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.428 -1.100 11.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.571 -2.529 11.310 1.00 0.00 H new ATOM 277 N CYS A 21 7.604 3.228 10.609 1.00 0.00 N ATOM 278 CA CYS A 21 8.953 3.309 11.156 1.00 0.00 C ATOM 279 C CYS A 21 9.053 4.421 12.196 1.00 0.00 C ATOM 280 O CYS A 21 9.564 4.213 13.295 1.00 0.00 O ATOM 281 CB CYS A 21 9.966 3.550 10.036 1.00 0.00 C ATOM 282 SG CYS A 21 9.893 2.325 8.690 1.00 0.00 S ATOM 0 H CYS A 21 7.547 3.390 9.603 1.00 0.00 H new ATOM 0 HA CYS A 21 9.178 2.360 11.643 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.800 4.543 9.618 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.969 3.547 10.462 1.00 0.00 H new ATOM 0 HG CYS A 21 10.785 2.615 7.790 1.00 0.00 H new ATOM 287 N GLY A 22 8.559 5.603 11.840 1.00 0.00 N ATOM 288 CA GLY A 22 8.602 6.731 12.752 1.00 0.00 C ATOM 289 C GLY A 22 9.182 7.975 12.110 1.00 0.00 C ATOM 290 O GLY A 22 9.811 8.795 12.780 1.00 0.00 O ATOM 0 H GLY A 22 8.130 5.799 10.936 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.594 6.946 13.107 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.198 6.465 13.625 1.00 0.00 H new ATOM 294 N THR A 23 8.972 8.118 10.804 1.00 0.00 N ATOM 295 CA THR A 23 9.481 9.270 10.070 1.00 0.00 C ATOM 296 C THR A 23 8.364 10.260 9.758 1.00 0.00 C ATOM 297 O THR A 23 7.589 10.062 8.822 1.00 0.00 O ATOM 298 CB THR A 23 10.155 8.843 8.753 1.00 0.00 C ATOM 299 OG1 THR A 23 11.223 7.927 9.024 1.00 0.00 O ATOM 300 CG2 THR A 23 10.696 10.052 8.005 1.00 0.00 C ATOM 0 H THR A 23 8.453 7.450 10.234 1.00 0.00 H new ATOM 0 HA THR A 23 10.221 9.751 10.710 1.00 0.00 H new ATOM 0 HB THR A 23 9.406 8.355 8.129 1.00 0.00 H new ATOM 0 HG1 THR A 23 11.745 7.783 8.207 1.00 0.00 H new ATOM 0 HG21 THR A 23 11.168 9.725 7.078 1.00 0.00 H new ATOM 0 HG22 THR A 23 9.877 10.734 7.775 1.00 0.00 H new ATOM 0 HG23 THR A 23 11.431 10.564 8.625 1.00 0.00 H new ATOM 308 N LYS A 24 8.288 11.326 10.547 1.00 0.00 N ATOM 309 CA LYS A 24 7.267 12.349 10.355 1.00 0.00 C ATOM 310 C LYS A 24 7.791 13.482 9.477 1.00 0.00 C ATOM 311 O LYS A 24 7.393 14.636 9.635 1.00 0.00 O ATOM 312 CB LYS A 24 6.812 12.905 11.706 1.00 0.00 C ATOM 313 CG LYS A 24 7.864 13.752 12.401 1.00 0.00 C ATOM 314 CD LYS A 24 8.831 12.894 13.200 1.00 0.00 C ATOM 315 CE LYS A 24 9.363 13.639 14.415 1.00 0.00 C ATOM 316 NZ LYS A 24 10.467 14.571 14.054 1.00 0.00 N ATOM 0 H LYS A 24 8.922 11.504 11.326 1.00 0.00 H new ATOM 0 HA LYS A 24 6.416 11.888 9.854 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.914 13.505 11.559 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.538 12.075 12.357 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.416 14.330 11.659 1.00 0.00 H new ATOM 0 HG3 LYS A 24 7.377 14.467 13.064 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.329 11.982 13.522 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.663 12.592 12.564 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.552 14.199 14.881 1.00 0.00 H new ATOM 0 HE3 LYS A 24 9.720 12.921 15.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.802 15.060 14.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.251 14.034 13.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.120 15.272 13.369 1.00 0.00 H new ATOM 330 N ASP A 25 8.683 13.144 8.553 1.00 0.00 N ATOM 331 CA ASP A 25 9.259 14.132 7.649 1.00 0.00 C ATOM 332 C ASP A 25 9.637 13.494 6.316 1.00 0.00 C ATOM 333 O ASP A 25 9.566 12.275 6.158 1.00 0.00 O ATOM 334 CB ASP A 25 10.490 14.781 8.285 1.00 0.00 C ATOM 335 CG ASP A 25 10.944 16.018 7.536 1.00 0.00 C ATOM 336 OD1 ASP A 25 10.402 17.110 7.809 1.00 0.00 O ATOM 337 OD2 ASP A 25 11.843 15.895 6.678 1.00 0.00 O ATOM 0 H ASP A 25 9.023 12.193 8.410 1.00 0.00 H new ATOM 0 HA ASP A 25 8.508 14.900 7.464 1.00 0.00 H new ATOM 0 HB2 ASP A 25 10.264 15.047 9.318 1.00 0.00 H new ATOM 0 HB3 ASP A 25 11.305 14.058 8.313 1.00 0.00 H new ATOM 342 N ASP A 26 10.037 14.326 5.360 1.00 0.00 N ATOM 343 CA ASP A 26 10.426 13.843 4.040 1.00 0.00 C ATOM 344 C ASP A 26 11.925 14.018 3.818 1.00 0.00 C ATOM 345 O ASP A 26 12.392 15.112 3.500 1.00 0.00 O ATOM 346 CB ASP A 26 9.646 14.584 2.953 1.00 0.00 C ATOM 347 CG ASP A 26 9.455 16.053 3.276 1.00 0.00 C ATOM 348 OD1 ASP A 26 10.456 16.723 3.604 1.00 0.00 O ATOM 349 OD2 ASP A 26 8.304 16.532 3.202 1.00 0.00 O ATOM 0 H ASP A 26 10.100 15.338 5.475 1.00 0.00 H new ATOM 0 HA ASP A 26 10.191 12.780 3.984 1.00 0.00 H new ATOM 0 HB2 ASP A 26 10.173 14.489 2.004 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.671 14.114 2.825 1.00 0.00 H new ATOM 354 N ASP A 27 12.673 12.934 3.988 1.00 0.00 N ATOM 355 CA ASP A 27 14.120 12.967 3.806 1.00 0.00 C ATOM 356 C ASP A 27 14.483 12.901 2.326 1.00 0.00 C ATOM 357 O ASP A 27 15.648 12.731 1.969 1.00 0.00 O ATOM 358 CB ASP A 27 14.777 11.808 4.558 1.00 0.00 C ATOM 359 CG ASP A 27 16.288 11.822 4.437 1.00 0.00 C ATOM 360 OD1 ASP A 27 16.905 12.830 4.842 1.00 0.00 O ATOM 361 OD2 ASP A 27 16.853 10.827 3.938 1.00 0.00 O ATOM 0 H ASP A 27 12.302 12.021 4.252 1.00 0.00 H new ATOM 0 HA ASP A 27 14.491 13.909 4.211 1.00 0.00 H new ATOM 0 HB2 ASP A 27 14.499 11.858 5.611 1.00 0.00 H new ATOM 0 HB3 ASP A 27 14.393 10.864 4.171 1.00 0.00 H new ATOM 366 N GLY A 28 13.476 13.035 1.468 1.00 0.00 N ATOM 367 CA GLY A 28 13.710 12.987 0.037 1.00 0.00 C ATOM 368 C GLY A 28 13.839 11.568 -0.482 1.00 0.00 C ATOM 369 O GLY A 28 14.465 11.333 -1.515 1.00 0.00 O ATOM 0 H GLY A 28 12.503 13.176 1.739 1.00 0.00 H new ATOM 0 HA2 GLY A 28 12.890 13.486 -0.479 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.619 13.541 -0.198 1.00 0.00 H new ATOM 373 N GLU A 29 13.247 10.620 0.238 1.00 0.00 N ATOM 374 CA GLU A 29 13.302 9.217 -0.155 1.00 0.00 C ATOM 375 C GLU A 29 11.983 8.776 -0.783 1.00 0.00 C ATOM 376 O GLU A 29 10.906 9.111 -0.289 1.00 0.00 O ATOM 377 CB GLU A 29 13.623 8.338 1.055 1.00 0.00 C ATOM 378 CG GLU A 29 15.015 8.563 1.619 1.00 0.00 C ATOM 379 CD GLU A 29 16.092 7.861 0.815 1.00 0.00 C ATOM 380 OE1 GLU A 29 16.031 6.619 0.697 1.00 0.00 O ATOM 381 OE2 GLU A 29 16.995 8.554 0.302 1.00 0.00 O ATOM 0 H GLU A 29 12.724 10.798 1.096 1.00 0.00 H new ATOM 0 HA GLU A 29 14.093 9.104 -0.897 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.888 8.529 1.837 1.00 0.00 H new ATOM 0 HB3 GLU A 29 13.521 7.291 0.770 1.00 0.00 H new ATOM 0 HG2 GLU A 29 15.224 9.632 1.643 1.00 0.00 H new ATOM 0 HG3 GLU A 29 15.047 8.208 2.649 1.00 0.00 H new ATOM 388 N ARG A 30 12.076 8.023 -1.874 1.00 0.00 N ATOM 389 CA ARG A 30 10.891 7.538 -2.571 1.00 0.00 C ATOM 390 C ARG A 30 9.838 7.052 -1.579 1.00 0.00 C ATOM 391 O ARG A 30 10.138 6.279 -0.670 1.00 0.00 O ATOM 392 CB ARG A 30 11.265 6.405 -3.529 1.00 0.00 C ATOM 393 CG ARG A 30 10.112 5.942 -4.405 1.00 0.00 C ATOM 394 CD ARG A 30 10.609 5.182 -5.624 1.00 0.00 C ATOM 395 NE ARG A 30 9.676 5.273 -6.744 1.00 0.00 N ATOM 396 CZ ARG A 30 9.641 6.296 -7.590 1.00 0.00 C ATOM 397 NH1 ARG A 30 10.484 7.310 -7.445 1.00 0.00 N ATOM 398 NH2 ARG A 30 8.763 6.307 -8.585 1.00 0.00 N ATOM 0 H ARG A 30 12.960 7.736 -2.294 1.00 0.00 H new ATOM 0 HA ARG A 30 10.472 8.366 -3.143 1.00 0.00 H new ATOM 0 HB2 ARG A 30 12.085 6.736 -4.167 1.00 0.00 H new ATOM 0 HB3 ARG A 30 11.633 5.558 -2.950 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.446 5.304 -3.824 1.00 0.00 H new ATOM 0 HG3 ARG A 30 9.528 6.805 -4.726 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.579 5.577 -5.927 1.00 0.00 H new ATOM 0 HD3 ARG A 30 10.759 4.135 -5.362 1.00 0.00 H new ATOM 0 HE ARG A 30 9.015 4.509 -6.884 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.161 7.305 -6.682 1.00 0.00 H new ATOM 0 HH12 ARG A 30 10.455 8.094 -8.096 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.114 5.529 -8.701 1.00 0.00 H new ATOM 0 HH22 ARG A 30 8.737 7.094 -9.234 1.00 0.00 H new ATOM 412 N MET A 31 8.605 7.512 -1.762 1.00 0.00 N ATOM 413 CA MET A 31 7.507 7.123 -0.883 1.00 0.00 C ATOM 414 C MET A 31 6.197 7.029 -1.659 1.00 0.00 C ATOM 415 O MET A 31 6.142 7.353 -2.846 1.00 0.00 O ATOM 416 CB MET A 31 7.364 8.127 0.263 1.00 0.00 C ATOM 417 CG MET A 31 8.381 7.928 1.375 1.00 0.00 C ATOM 418 SD MET A 31 7.865 8.681 2.930 1.00 0.00 S ATOM 419 CE MET A 31 8.790 10.215 2.887 1.00 0.00 C ATOM 0 H MET A 31 8.341 8.154 -2.510 1.00 0.00 H new ATOM 0 HA MET A 31 7.735 6.140 -0.470 1.00 0.00 H new ATOM 0 HB2 MET A 31 7.465 9.137 -0.135 1.00 0.00 H new ATOM 0 HB3 MET A 31 6.360 8.048 0.681 1.00 0.00 H new ATOM 0 HG2 MET A 31 8.542 6.861 1.528 1.00 0.00 H new ATOM 0 HG3 MET A 31 9.337 8.354 1.069 1.00 0.00 H new ATOM 0 HE1 MET A 31 8.576 10.794 3.785 1.00 0.00 H new ATOM 0 HE2 MET A 31 9.857 9.996 2.842 1.00 0.00 H new ATOM 0 HE3 MET A 31 8.500 10.790 2.007 1.00 0.00 H new ATOM 429 N LEU A 32 5.145 6.584 -0.982 1.00 0.00 N ATOM 430 CA LEU A 32 3.834 6.446 -1.608 1.00 0.00 C ATOM 431 C LEU A 32 2.725 6.478 -0.562 1.00 0.00 C ATOM 432 O LEU A 32 2.810 5.810 0.468 1.00 0.00 O ATOM 433 CB LEU A 32 3.762 5.142 -2.404 1.00 0.00 C ATOM 434 CG LEU A 32 3.416 3.886 -1.605 1.00 0.00 C ATOM 435 CD1 LEU A 32 2.942 2.777 -2.532 1.00 0.00 C ATOM 436 CD2 LEU A 32 4.616 3.425 -0.790 1.00 0.00 C ATOM 0 H LEU A 32 5.173 6.312 0.001 1.00 0.00 H new ATOM 0 HA LEU A 32 3.693 7.287 -2.287 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.020 5.262 -3.193 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.724 4.984 -2.892 1.00 0.00 H new ATOM 0 HG LEU A 32 2.606 4.128 -0.917 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.700 1.891 -1.945 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.055 3.108 -3.071 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.731 2.536 -3.244 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.351 2.530 -0.227 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.446 3.201 -1.460 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.911 4.214 -0.098 1.00 0.00 H new ATOM 448 N ALA A 33 1.684 7.258 -0.835 1.00 0.00 N ATOM 449 CA ALA A 33 0.555 7.374 0.081 1.00 0.00 C ATOM 450 C ALA A 33 -0.384 6.181 -0.052 1.00 0.00 C ATOM 451 O ALA A 33 -0.624 5.686 -1.154 1.00 0.00 O ATOM 452 CB ALA A 33 -0.197 8.672 -0.171 1.00 0.00 C ATOM 0 H ALA A 33 1.599 7.819 -1.683 1.00 0.00 H new ATOM 0 HA ALA A 33 0.944 7.384 1.099 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.037 8.746 0.520 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.474 9.517 -0.017 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.568 8.685 -1.196 1.00 0.00 H new ATOM 458 N CYS A 34 -0.913 5.721 1.077 1.00 0.00 N ATOM 459 CA CYS A 34 -1.826 4.584 1.087 1.00 0.00 C ATOM 460 C CYS A 34 -3.161 4.953 0.446 1.00 0.00 C ATOM 461 O CYS A 34 -3.881 5.820 0.940 1.00 0.00 O ATOM 462 CB CYS A 34 -2.053 4.099 2.521 1.00 0.00 C ATOM 463 SG CYS A 34 -3.496 3.004 2.715 1.00 0.00 S ATOM 0 H CYS A 34 -0.725 6.118 1.997 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.373 3.781 0.506 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.162 3.571 2.860 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.177 4.965 3.171 1.00 0.00 H new ATOM 0 HG CYS A 34 -3.386 2.334 3.823 1.00 0.00 H new ATOM 468 N ASP A 35 -3.484 4.287 -0.658 1.00 0.00 N ATOM 469 CA ASP A 35 -4.732 4.543 -1.367 1.00 0.00 C ATOM 470 C ASP A 35 -5.900 4.647 -0.391 1.00 0.00 C ATOM 471 O ASP A 35 -6.827 5.429 -0.598 1.00 0.00 O ATOM 472 CB ASP A 35 -5.001 3.435 -2.386 1.00 0.00 C ATOM 473 CG ASP A 35 -6.127 3.784 -3.339 1.00 0.00 C ATOM 474 OD1 ASP A 35 -5.926 4.671 -4.195 1.00 0.00 O ATOM 475 OD2 ASP A 35 -7.209 3.171 -3.228 1.00 0.00 O ATOM 0 H ASP A 35 -2.899 3.566 -1.081 1.00 0.00 H new ATOM 0 HA ASP A 35 -4.634 5.493 -1.892 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -4.093 3.242 -2.957 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -5.248 2.513 -1.859 1.00 0.00 H new ATOM 480 N GLY A 36 -5.848 3.853 0.674 1.00 0.00 N ATOM 481 CA GLY A 36 -6.908 3.870 1.665 1.00 0.00 C ATOM 482 C GLY A 36 -6.820 5.071 2.586 1.00 0.00 C ATOM 483 O GLY A 36 -7.452 6.099 2.341 1.00 0.00 O ATOM 0 H GLY A 36 -5.090 3.198 0.868 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.874 3.873 1.160 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -6.862 2.957 2.258 1.00 0.00 H new ATOM 487 N CYS A 37 -6.036 4.942 3.651 1.00 0.00 N ATOM 488 CA CYS A 37 -5.869 6.023 4.614 1.00 0.00 C ATOM 489 C CYS A 37 -5.293 7.266 3.941 1.00 0.00 C ATOM 490 O CYS A 37 -5.984 8.271 3.774 1.00 0.00 O ATOM 491 CB CYS A 37 -4.954 5.579 5.758 1.00 0.00 C ATOM 492 SG CYS A 37 -5.171 3.839 6.250 1.00 0.00 S ATOM 0 H CYS A 37 -5.506 4.098 3.869 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.850 6.271 5.018 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.917 5.735 5.461 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.137 6.216 6.624 1.00 0.00 H new ATOM 0 HG CYS A 37 -5.366 3.110 5.192 1.00 0.00 H new ATOM 497 N GLY A 38 -4.022 7.190 3.558 1.00 0.00 N ATOM 498 CA GLY A 38 -3.375 8.315 2.908 1.00 0.00 C ATOM 499 C GLY A 38 -2.074 8.704 3.582 1.00 0.00 C ATOM 500 O GLY A 38 -1.818 9.884 3.820 1.00 0.00 O ATOM 0 H GLY A 38 -3.429 6.370 3.686 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.180 8.065 1.865 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -4.051 9.170 2.910 1.00 0.00 H new ATOM 504 N VAL A 39 -1.250 7.708 3.893 1.00 0.00 N ATOM 505 CA VAL A 39 0.032 7.952 4.545 1.00 0.00 C ATOM 506 C VAL A 39 1.191 7.494 3.666 1.00 0.00 C ATOM 507 O VAL A 39 1.167 6.394 3.114 1.00 0.00 O ATOM 508 CB VAL A 39 0.116 7.232 5.904 1.00 0.00 C ATOM 509 CG1 VAL A 39 1.462 7.491 6.563 1.00 0.00 C ATOM 510 CG2 VAL A 39 -1.024 7.670 6.810 1.00 0.00 C ATOM 0 H VAL A 39 -1.447 6.725 3.704 1.00 0.00 H new ATOM 0 HA VAL A 39 0.106 9.027 4.707 1.00 0.00 H new ATOM 0 HB VAL A 39 0.022 6.159 5.734 1.00 0.00 H new ATOM 0 HG11 VAL A 39 1.503 6.974 7.522 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.260 7.123 5.918 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.589 8.562 6.722 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.949 7.151 7.766 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -0.965 8.746 6.975 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.977 7.427 6.339 1.00 0.00 H new ATOM 520 N TRP A 40 2.203 8.344 3.543 1.00 0.00 N ATOM 521 CA TRP A 40 3.373 8.026 2.731 1.00 0.00 C ATOM 522 C TRP A 40 4.327 7.108 3.487 1.00 0.00 C ATOM 523 O TRP A 40 4.743 7.414 4.605 1.00 0.00 O ATOM 524 CB TRP A 40 4.098 9.309 2.321 1.00 0.00 C ATOM 525 CG TRP A 40 3.230 10.265 1.560 1.00 0.00 C ATOM 526 CD1 TRP A 40 2.165 10.969 2.046 1.00 0.00 C ATOM 527 CD2 TRP A 40 3.352 10.620 0.179 1.00 0.00 C ATOM 528 NE1 TRP A 40 1.618 11.740 1.049 1.00 0.00 N ATOM 529 CE2 TRP A 40 2.328 11.545 -0.106 1.00 0.00 C ATOM 530 CE3 TRP A 40 4.228 10.249 -0.845 1.00 0.00 C ATOM 531 CZ2 TRP A 40 2.158 12.100 -1.371 1.00 0.00 C ATOM 532 CZ3 TRP A 40 4.057 10.800 -2.100 1.00 0.00 C ATOM 533 CH2 TRP A 40 3.029 11.718 -2.355 1.00 0.00 C ATOM 0 H TRP A 40 2.238 9.258 3.994 1.00 0.00 H new ATOM 0 HA TRP A 40 3.033 7.507 1.835 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.476 9.805 3.215 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.963 9.050 1.710 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.806 10.926 3.064 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.813 12.358 1.152 1.00 0.00 H new ATOM 0 HE3 TRP A 40 5.025 9.544 -0.658 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 1.366 12.807 -1.569 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 4.727 10.519 -2.899 1.00 0.00 H new ATOM 0 HH2 TRP A 40 2.922 12.132 -3.347 1.00 0.00 H new ATOM 544 N HIS A 41 4.671 5.982 2.871 1.00 0.00 N ATOM 545 CA HIS A 41 5.577 5.019 3.486 1.00 0.00 C ATOM 546 C HIS A 41 6.820 4.816 2.625 1.00 0.00 C ATOM 547 O HIS A 41 6.779 4.986 1.407 1.00 0.00 O ATOM 548 CB HIS A 41 4.866 3.682 3.700 1.00 0.00 C ATOM 549 CG HIS A 41 3.966 3.667 4.897 1.00 0.00 C ATOM 550 ND1 HIS A 41 4.169 2.837 5.980 1.00 0.00 N ATOM 551 CD2 HIS A 41 2.856 4.387 5.179 1.00 0.00 C ATOM 552 CE1 HIS A 41 3.220 3.047 6.875 1.00 0.00 C ATOM 553 NE2 HIS A 41 2.411 3.983 6.413 1.00 0.00 N ATOM 0 H HIS A 41 4.336 5.714 1.946 1.00 0.00 H new ATOM 0 HA HIS A 41 5.887 5.415 4.453 1.00 0.00 H new ATOM 0 HB2 HIS A 41 4.280 3.445 2.812 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.613 2.896 3.808 1.00 0.00 H new ATOM 0 HD2 HIS A 41 2.404 5.140 4.550 1.00 0.00 H new ATOM 0 HE1 HIS A 41 3.122 2.539 7.823 1.00 0.00 H new ATOM 0 HE2 HIS A 41 1.589 4.347 6.895 1.00 0.00 H new ATOM 562 N HIS A 42 7.926 4.452 3.267 1.00 0.00 N ATOM 563 CA HIS A 42 9.181 4.225 2.560 1.00 0.00 C ATOM 564 C HIS A 42 9.099 2.973 1.693 1.00 0.00 C ATOM 565 O HIS A 42 9.241 1.853 2.186 1.00 0.00 O ATOM 566 CB HIS A 42 10.335 4.096 3.555 1.00 0.00 C ATOM 567 CG HIS A 42 10.374 5.194 4.573 1.00 0.00 C ATOM 568 ND1 HIS A 42 10.143 4.984 5.916 1.00 0.00 N ATOM 569 CD2 HIS A 42 10.622 6.518 4.438 1.00 0.00 C ATOM 570 CE1 HIS A 42 10.245 6.132 6.563 1.00 0.00 C ATOM 571 NE2 HIS A 42 10.535 7.078 5.688 1.00 0.00 N ATOM 0 H HIS A 42 7.978 4.308 4.275 1.00 0.00 H new ATOM 0 HA HIS A 42 9.364 5.082 1.912 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.255 3.138 4.069 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.277 4.086 3.007 1.00 0.00 H new ATOM 0 HD1 HIS A 42 9.927 4.083 6.343 1.00 0.00 H new ATOM 0 HD2 HIS A 42 10.847 7.037 3.518 1.00 0.00 H new ATOM 0 HE1 HIS A 42 10.114 6.273 7.626 1.00 0.00 H new ATOM 579 N THR A 43 8.867 3.169 0.399 1.00 0.00 N ATOM 580 CA THR A 43 8.763 2.055 -0.536 1.00 0.00 C ATOM 581 C THR A 43 9.778 0.967 -0.209 1.00 0.00 C ATOM 582 O THR A 43 9.533 -0.216 -0.448 1.00 0.00 O ATOM 583 CB THR A 43 8.975 2.521 -1.989 1.00 0.00 C ATOM 584 OG1 THR A 43 10.141 3.348 -2.073 1.00 0.00 O ATOM 585 CG2 THR A 43 7.764 3.290 -2.494 1.00 0.00 C ATOM 0 H THR A 43 8.748 4.089 -0.026 1.00 0.00 H new ATOM 0 HA THR A 43 7.756 1.650 -0.436 1.00 0.00 H new ATOM 0 HB THR A 43 9.110 1.638 -2.614 1.00 0.00 H new ATOM 0 HG1 THR A 43 9.961 4.211 -1.645 1.00 0.00 H new ATOM 0 HG21 THR A 43 7.938 3.608 -3.522 1.00 0.00 H new ATOM 0 HG22 THR A 43 6.884 2.648 -2.457 1.00 0.00 H new ATOM 0 HG23 THR A 43 7.601 4.166 -1.866 1.00 0.00 H new ATOM 593 N ARG A 44 10.919 1.373 0.339 1.00 0.00 N ATOM 594 CA ARG A 44 11.972 0.431 0.698 1.00 0.00 C ATOM 595 C ARG A 44 11.608 -0.334 1.968 1.00 0.00 C ATOM 596 O ARG A 44 11.491 -1.559 1.956 1.00 0.00 O ATOM 597 CB ARG A 44 13.298 1.167 0.896 1.00 0.00 C ATOM 598 CG ARG A 44 14.320 0.377 1.698 1.00 0.00 C ATOM 599 CD ARG A 44 15.741 0.723 1.284 1.00 0.00 C ATOM 600 NE ARG A 44 16.732 -0.037 2.041 1.00 0.00 N ATOM 601 CZ ARG A 44 17.984 -0.220 1.637 1.00 0.00 C ATOM 602 NH1 ARG A 44 18.396 0.299 0.489 1.00 0.00 N ATOM 603 NH2 ARG A 44 18.827 -0.924 2.382 1.00 0.00 N ATOM 0 H ARG A 44 11.138 2.348 0.544 1.00 0.00 H new ATOM 0 HA ARG A 44 12.079 -0.284 -0.118 1.00 0.00 H new ATOM 0 HB2 ARG A 44 13.721 1.406 -0.080 1.00 0.00 H new ATOM 0 HB3 ARG A 44 13.106 2.114 1.400 1.00 0.00 H new ATOM 0 HG2 ARG A 44 14.189 0.583 2.760 1.00 0.00 H new ATOM 0 HG3 ARG A 44 14.148 -0.690 1.557 1.00 0.00 H new ATOM 0 HD2 ARG A 44 15.867 0.524 0.220 1.00 0.00 H new ATOM 0 HD3 ARG A 44 15.912 1.789 1.431 1.00 0.00 H new ATOM 0 HE ARG A 44 16.447 -0.450 2.929 1.00 0.00 H new ATOM 0 HH11 ARG A 44 17.751 0.840 -0.087 1.00 0.00 H new ATOM 0 HH12 ARG A 44 19.358 0.157 0.181 1.00 0.00 H new ATOM 0 HH21 ARG A 44 18.514 -1.325 3.266 1.00 0.00 H new ATOM 0 HH22 ARG A 44 19.788 -1.064 2.071 1.00 0.00 H new ATOM 617 N CYS A 45 11.430 0.398 3.062 1.00 0.00 N ATOM 618 CA CYS A 45 11.080 -0.209 4.341 1.00 0.00 C ATOM 619 C CYS A 45 9.942 -1.211 4.173 1.00 0.00 C ATOM 620 O CYS A 45 9.897 -2.234 4.857 1.00 0.00 O ATOM 621 CB CYS A 45 10.680 0.870 5.349 1.00 0.00 C ATOM 622 SG CYS A 45 8.910 1.297 5.318 1.00 0.00 S ATOM 0 H CYS A 45 11.522 1.413 3.089 1.00 0.00 H new ATOM 0 HA CYS A 45 11.956 -0.739 4.716 1.00 0.00 H new ATOM 0 HB2 CYS A 45 10.944 0.532 6.351 1.00 0.00 H new ATOM 0 HB3 CYS A 45 11.263 1.770 5.153 1.00 0.00 H new ATOM 0 HG CYS A 45 8.568 1.811 6.462 1.00 0.00 H new ATOM 627 N ILE A 46 9.026 -0.910 3.260 1.00 0.00 N ATOM 628 CA ILE A 46 7.889 -1.785 3.002 1.00 0.00 C ATOM 629 C ILE A 46 8.291 -2.965 2.123 1.00 0.00 C ATOM 630 O ILE A 46 7.741 -4.058 2.243 1.00 0.00 O ATOM 631 CB ILE A 46 6.735 -1.024 2.323 1.00 0.00 C ATOM 632 CG1 ILE A 46 7.179 -0.492 0.959 1.00 0.00 C ATOM 633 CG2 ILE A 46 6.257 0.115 3.212 1.00 0.00 C ATOM 634 CD1 ILE A 46 6.030 -0.048 0.081 1.00 0.00 C ATOM 0 H ILE A 46 9.048 -0.067 2.686 1.00 0.00 H new ATOM 0 HA ILE A 46 7.550 -2.155 3.970 1.00 0.00 H new ATOM 0 HB ILE A 46 5.904 -1.713 2.170 1.00 0.00 H new ATOM 0 HG12 ILE A 46 7.857 0.348 1.109 1.00 0.00 H new ATOM 0 HG13 ILE A 46 7.743 -1.268 0.441 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.441 0.644 2.719 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.906 -0.288 4.162 1.00 0.00 H new ATOM 0 HG23 ILE A 46 7.081 0.806 3.392 1.00 0.00 H new ATOM 0 HD11 ILE A 46 6.419 0.317 -0.870 1.00 0.00 H new ATOM 0 HD12 ILE A 46 5.363 -0.891 -0.099 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.479 0.750 0.579 1.00 0.00 H new ATOM 646 N GLY A 47 9.257 -2.734 1.238 1.00 0.00 N ATOM 647 CA GLY A 47 9.718 -3.787 0.352 1.00 0.00 C ATOM 648 C GLY A 47 10.173 -3.256 -0.993 1.00 0.00 C ATOM 649 O GLY A 47 11.278 -3.557 -1.445 1.00 0.00 O ATOM 0 H GLY A 47 9.728 -1.837 1.119 1.00 0.00 H new ATOM 0 HA2 GLY A 47 10.542 -4.321 0.826 1.00 0.00 H new ATOM 0 HA3 GLY A 47 8.915 -4.508 0.201 1.00 0.00 H new ATOM 653 N ILE A 48 9.319 -2.465 -1.634 1.00 0.00 N ATOM 654 CA ILE A 48 9.640 -1.891 -2.935 1.00 0.00 C ATOM 655 C ILE A 48 10.968 -1.143 -2.894 1.00 0.00 C ATOM 656 O ILE A 48 11.044 -0.019 -2.400 1.00 0.00 O ATOM 657 CB ILE A 48 8.536 -0.930 -3.414 1.00 0.00 C ATOM 658 CG1 ILE A 48 7.292 -1.715 -3.832 1.00 0.00 C ATOM 659 CG2 ILE A 48 9.042 -0.075 -4.567 1.00 0.00 C ATOM 660 CD1 ILE A 48 6.324 -0.911 -4.671 1.00 0.00 C ATOM 0 H ILE A 48 8.400 -2.207 -1.274 1.00 0.00 H new ATOM 0 HA ILE A 48 9.716 -2.722 -3.636 1.00 0.00 H new ATOM 0 HB ILE A 48 8.266 -0.271 -2.589 1.00 0.00 H new ATOM 0 HG12 ILE A 48 7.600 -2.597 -4.393 1.00 0.00 H new ATOM 0 HG13 ILE A 48 6.778 -2.069 -2.938 1.00 0.00 H new ATOM 0 HG21 ILE A 48 8.251 0.599 -4.895 1.00 0.00 H new ATOM 0 HG22 ILE A 48 9.902 0.508 -4.238 1.00 0.00 H new ATOM 0 HG23 ILE A 48 9.336 -0.719 -5.396 1.00 0.00 H new ATOM 0 HD11 ILE A 48 5.466 -1.531 -4.931 1.00 0.00 H new ATOM 0 HD12 ILE A 48 5.986 -0.043 -4.105 1.00 0.00 H new ATOM 0 HD13 ILE A 48 6.821 -0.579 -5.582 1.00 0.00 H new ATOM 672 N ASN A 49 12.013 -1.775 -3.418 1.00 0.00 N ATOM 673 CA ASN A 49 13.339 -1.168 -3.443 1.00 0.00 C ATOM 674 C ASN A 49 13.474 -0.202 -4.616 1.00 0.00 C ATOM 675 O ASN A 49 12.527 0.008 -5.372 1.00 0.00 O ATOM 676 CB ASN A 49 14.417 -2.251 -3.533 1.00 0.00 C ATOM 677 CG ASN A 49 14.537 -3.056 -2.254 1.00 0.00 C ATOM 678 OD1 ASN A 49 13.835 -4.049 -2.064 1.00 0.00 O ATOM 679 ND2 ASN A 49 15.430 -2.629 -1.368 1.00 0.00 N ATOM 0 H ASN A 49 11.968 -2.707 -3.831 1.00 0.00 H new ATOM 0 HA ASN A 49 13.472 -0.608 -2.517 1.00 0.00 H new ATOM 0 HB2 ASN A 49 14.186 -2.922 -4.361 1.00 0.00 H new ATOM 0 HB3 ASN A 49 15.377 -1.786 -3.758 1.00 0.00 H new ATOM 0 HD21 ASN A 49 15.555 -3.130 -0.488 1.00 0.00 H new ATOM 0 HD22 ASN A 49 15.991 -1.801 -1.568 1.00 0.00 H new ATOM 686 N ASN A 50 14.658 0.384 -4.760 1.00 0.00 N ATOM 687 CA ASN A 50 14.917 1.329 -5.840 1.00 0.00 C ATOM 688 C ASN A 50 14.641 0.691 -7.198 1.00 0.00 C ATOM 689 O ASN A 50 14.039 1.309 -8.075 1.00 0.00 O ATOM 690 CB ASN A 50 16.365 1.820 -5.780 1.00 0.00 C ATOM 691 CG ASN A 50 16.659 2.599 -4.513 1.00 0.00 C ATOM 692 OD1 ASN A 50 16.404 3.801 -4.437 1.00 0.00 O ATOM 693 ND2 ASN A 50 17.199 1.916 -3.510 1.00 0.00 N ATOM 0 H ASN A 50 15.453 0.221 -4.142 1.00 0.00 H new ATOM 0 HA ASN A 50 14.247 2.179 -5.714 1.00 0.00 H new ATOM 0 HB2 ASN A 50 17.039 0.965 -5.842 1.00 0.00 H new ATOM 0 HB3 ASN A 50 16.568 2.450 -6.646 1.00 0.00 H new ATOM 0 HD21 ASN A 50 17.419 2.387 -2.632 1.00 0.00 H new ATOM 0 HD22 ASN A 50 17.393 0.920 -3.617 1.00 0.00 H new ATOM 700 N ALA A 51 15.085 -0.551 -7.364 1.00 0.00 N ATOM 701 CA ALA A 51 14.884 -1.274 -8.613 1.00 0.00 C ATOM 702 C ALA A 51 13.473 -1.847 -8.695 1.00 0.00 C ATOM 703 O ALA A 51 13.281 -3.062 -8.628 1.00 0.00 O ATOM 704 CB ALA A 51 15.915 -2.384 -8.753 1.00 0.00 C ATOM 0 H ALA A 51 15.586 -1.077 -6.648 1.00 0.00 H new ATOM 0 HA ALA A 51 15.011 -0.570 -9.435 1.00 0.00 H new ATOM 0 HB1 ALA A 51 15.752 -2.915 -9.691 1.00 0.00 H new ATOM 0 HB2 ALA A 51 16.916 -1.953 -8.749 1.00 0.00 H new ATOM 0 HB3 ALA A 51 15.816 -3.080 -7.920 1.00 0.00 H new ATOM 710 N ASP A 52 12.489 -0.966 -8.838 1.00 0.00 N ATOM 711 CA ASP A 52 11.095 -1.385 -8.929 1.00 0.00 C ATOM 712 C ASP A 52 10.192 -0.201 -9.260 1.00 0.00 C ATOM 713 O ASP A 52 10.629 0.949 -9.241 1.00 0.00 O ATOM 714 CB ASP A 52 10.648 -2.032 -7.617 1.00 0.00 C ATOM 715 CG ASP A 52 9.252 -2.616 -7.705 1.00 0.00 C ATOM 716 OD1 ASP A 52 9.064 -3.590 -8.464 1.00 0.00 O ATOM 717 OD2 ASP A 52 8.347 -2.099 -7.016 1.00 0.00 O ATOM 0 H ASP A 52 12.631 0.043 -8.893 1.00 0.00 H new ATOM 0 HA ASP A 52 11.013 -2.117 -9.733 1.00 0.00 H new ATOM 0 HB2 ASP A 52 11.351 -2.819 -7.345 1.00 0.00 H new ATOM 0 HB3 ASP A 52 10.678 -1.289 -6.820 1.00 0.00 H new ATOM 722 N ALA A 53 8.931 -0.491 -9.563 1.00 0.00 N ATOM 723 CA ALA A 53 7.967 0.550 -9.898 1.00 0.00 C ATOM 724 C ALA A 53 6.884 0.658 -8.830 1.00 0.00 C ATOM 725 O ALA A 53 6.765 -0.207 -7.961 1.00 0.00 O ATOM 726 CB ALA A 53 7.344 0.274 -11.258 1.00 0.00 C ATOM 0 H ALA A 53 8.553 -1.438 -9.583 1.00 0.00 H new ATOM 0 HA ALA A 53 8.496 1.502 -9.940 1.00 0.00 H new ATOM 0 HB1 ALA A 53 6.626 1.059 -11.495 1.00 0.00 H new ATOM 0 HB2 ALA A 53 8.125 0.254 -12.018 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.834 -0.689 -11.236 1.00 0.00 H new ATOM 732 N LEU A 54 6.098 1.727 -8.898 1.00 0.00 N ATOM 733 CA LEU A 54 5.024 1.949 -7.936 1.00 0.00 C ATOM 734 C LEU A 54 3.726 1.304 -8.410 1.00 0.00 C ATOM 735 O LEU A 54 3.277 1.510 -9.538 1.00 0.00 O ATOM 736 CB LEU A 54 4.812 3.448 -7.716 1.00 0.00 C ATOM 737 CG LEU A 54 5.843 4.149 -6.831 1.00 0.00 C ATOM 738 CD1 LEU A 54 5.664 5.658 -6.896 1.00 0.00 C ATOM 739 CD2 LEU A 54 5.735 3.659 -5.395 1.00 0.00 C ATOM 0 H LEU A 54 6.184 2.453 -9.609 1.00 0.00 H new ATOM 0 HA LEU A 54 5.314 1.487 -6.992 1.00 0.00 H new ATOM 0 HB2 LEU A 54 4.803 3.940 -8.689 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.826 3.594 -7.276 1.00 0.00 H new ATOM 0 HG LEU A 54 6.838 3.905 -7.203 1.00 0.00 H new ATOM 0 HD11 LEU A 54 6.406 6.140 -6.260 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.793 5.996 -7.924 1.00 0.00 H new ATOM 0 HD13 LEU A 54 4.664 5.921 -6.550 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.476 4.169 -4.780 1.00 0.00 H new ATOM 0 HD22 LEU A 54 4.737 3.872 -5.012 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.914 2.584 -5.363 1.00 0.00 H new ATOM 751 N PRO A 55 3.105 0.506 -7.528 1.00 0.00 N ATOM 752 CA PRO A 55 1.847 -0.183 -7.833 1.00 0.00 C ATOM 753 C PRO A 55 0.670 0.780 -7.939 1.00 0.00 C ATOM 754 O PRO A 55 0.637 1.811 -7.269 1.00 0.00 O ATOM 755 CB PRO A 55 1.662 -1.126 -6.642 1.00 0.00 C ATOM 756 CG PRO A 55 2.412 -0.481 -5.528 1.00 0.00 C ATOM 757 CD PRO A 55 3.582 0.215 -6.166 1.00 0.00 C ATOM 0 HA PRO A 55 1.884 -0.693 -8.796 1.00 0.00 H new ATOM 0 HB2 PRO A 55 0.608 -1.246 -6.392 1.00 0.00 H new ATOM 0 HB3 PRO A 55 2.053 -2.120 -6.859 1.00 0.00 H new ATOM 0 HG2 PRO A 55 1.781 0.228 -4.992 1.00 0.00 H new ATOM 0 HG3 PRO A 55 2.747 -1.222 -4.802 1.00 0.00 H new ATOM 0 HD2 PRO A 55 3.848 1.126 -5.630 1.00 0.00 H new ATOM 0 HD3 PRO A 55 4.469 -0.419 -6.178 1.00 0.00 H new ATOM 765 N SER A 56 -0.296 0.436 -8.786 1.00 0.00 N ATOM 766 CA SER A 56 -1.474 1.272 -8.982 1.00 0.00 C ATOM 767 C SER A 56 -2.184 1.530 -7.657 1.00 0.00 C ATOM 768 O SER A 56 -2.616 2.649 -7.378 1.00 0.00 O ATOM 769 CB SER A 56 -2.437 0.608 -9.968 1.00 0.00 C ATOM 770 OG SER A 56 -2.111 0.946 -11.305 1.00 0.00 O ATOM 0 H SER A 56 -0.285 -0.416 -9.347 1.00 0.00 H new ATOM 0 HA SER A 56 -1.147 2.228 -9.391 1.00 0.00 H new ATOM 0 HB2 SER A 56 -2.400 -0.474 -9.844 1.00 0.00 H new ATOM 0 HB3 SER A 56 -3.458 0.920 -9.749 1.00 0.00 H new ATOM 0 HG SER A 56 -2.740 0.508 -11.916 1.00 0.00 H new ATOM 776 N LYS A 57 -2.300 0.487 -6.842 1.00 0.00 N ATOM 777 CA LYS A 57 -2.955 0.598 -5.544 1.00 0.00 C ATOM 778 C LYS A 57 -2.178 -0.163 -4.475 1.00 0.00 C ATOM 779 O LYS A 57 -1.803 -1.319 -4.671 1.00 0.00 O ATOM 780 CB LYS A 57 -4.387 0.065 -5.626 1.00 0.00 C ATOM 781 CG LYS A 57 -5.249 0.789 -6.646 1.00 0.00 C ATOM 782 CD LYS A 57 -6.347 -0.110 -7.187 1.00 0.00 C ATOM 783 CE LYS A 57 -6.850 0.375 -8.538 1.00 0.00 C ATOM 784 NZ LYS A 57 -7.783 1.528 -8.401 1.00 0.00 N ATOM 0 H LYS A 57 -1.948 -0.446 -7.058 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.981 1.652 -5.267 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.357 -0.996 -5.876 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -4.853 0.148 -4.644 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -5.694 1.672 -6.187 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.625 1.138 -7.469 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -5.971 -1.129 -7.282 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -7.175 -0.141 -6.479 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.002 0.666 -9.158 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -7.356 -0.442 -9.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -8.103 1.829 -9.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -8.605 1.244 -7.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -7.293 2.317 -7.933 1.00 0.00 H new ATOM 798 N PHE A 58 -1.940 0.492 -3.343 1.00 0.00 N ATOM 799 CA PHE A 58 -1.208 -0.124 -2.243 1.00 0.00 C ATOM 800 C PHE A 58 -2.009 -0.047 -0.946 1.00 0.00 C ATOM 801 O PHE A 58 -2.659 0.961 -0.663 1.00 0.00 O ATOM 802 CB PHE A 58 0.148 0.560 -2.059 1.00 0.00 C ATOM 803 CG PHE A 58 0.728 0.381 -0.685 1.00 0.00 C ATOM 804 CD1 PHE A 58 1.471 -0.746 -0.373 1.00 0.00 C ATOM 805 CD2 PHE A 58 0.530 1.341 0.295 1.00 0.00 C ATOM 806 CE1 PHE A 58 2.005 -0.912 0.891 1.00 0.00 C ATOM 807 CE2 PHE A 58 1.061 1.180 1.561 1.00 0.00 C ATOM 808 CZ PHE A 58 1.801 0.052 1.859 1.00 0.00 C ATOM 0 H PHE A 58 -2.244 1.449 -3.164 1.00 0.00 H new ATOM 0 HA PHE A 58 -1.048 -1.174 -2.489 1.00 0.00 H new ATOM 0 HB2 PHE A 58 0.848 0.164 -2.795 1.00 0.00 H new ATOM 0 HB3 PHE A 58 0.039 1.625 -2.263 1.00 0.00 H new ATOM 0 HD1 PHE A 58 1.635 -1.503 -1.126 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -0.046 2.226 0.067 1.00 0.00 H new ATOM 0 HE1 PHE A 58 2.582 -1.795 1.122 1.00 0.00 H new ATOM 0 HE2 PHE A 58 0.898 1.935 2.316 1.00 0.00 H new ATOM 0 HZ PHE A 58 2.219 -0.076 2.847 1.00 0.00 H new ATOM 818 N LEU A 59 -1.959 -1.118 -0.162 1.00 0.00 N ATOM 819 CA LEU A 59 -2.680 -1.174 1.105 1.00 0.00 C ATOM 820 C LEU A 59 -1.710 -1.263 2.279 1.00 0.00 C ATOM 821 O LEU A 59 -0.940 -2.217 2.392 1.00 0.00 O ATOM 822 CB LEU A 59 -3.630 -2.372 1.121 1.00 0.00 C ATOM 823 CG LEU A 59 -4.967 -2.179 0.405 1.00 0.00 C ATOM 824 CD1 LEU A 59 -5.791 -1.103 1.096 1.00 0.00 C ATOM 825 CD2 LEU A 59 -4.742 -1.824 -1.058 1.00 0.00 C ATOM 0 H LEU A 59 -1.427 -1.960 -0.381 1.00 0.00 H new ATOM 0 HA LEU A 59 -3.261 -0.257 1.206 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -3.118 -3.222 0.669 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -3.832 -2.636 2.159 1.00 0.00 H new ATOM 0 HG LEU A 59 -5.521 -3.117 0.449 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -6.739 -0.979 0.573 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -5.982 -1.397 2.128 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -5.243 -0.161 1.083 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -5.704 -1.690 -1.552 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -4.169 -0.899 -1.124 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -4.192 -2.628 -1.547 1.00 0.00 H new ATOM 837 N CYS A 60 -1.755 -0.263 3.154 1.00 0.00 N ATOM 838 CA CYS A 60 -0.883 -0.228 4.321 1.00 0.00 C ATOM 839 C CYS A 60 -1.308 -1.273 5.349 1.00 0.00 C ATOM 840 O CYS A 60 -2.479 -1.648 5.422 1.00 0.00 O ATOM 841 CB CYS A 60 -0.901 1.164 4.956 1.00 0.00 C ATOM 842 SG CYS A 60 -2.240 1.412 6.166 1.00 0.00 S ATOM 0 H CYS A 60 -2.387 0.534 3.076 1.00 0.00 H new ATOM 0 HA CYS A 60 0.131 -0.457 3.993 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.056 1.340 5.448 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -0.996 1.910 4.167 1.00 0.00 H new ATOM 0 HG CYS A 60 -3.389 1.222 5.587 1.00 0.00 H new ATOM 847 N PHE A 61 -0.349 -1.740 6.141 1.00 0.00 N ATOM 848 CA PHE A 61 -0.622 -2.742 7.165 1.00 0.00 C ATOM 849 C PHE A 61 -1.982 -2.499 7.814 1.00 0.00 C ATOM 850 O PHE A 61 -2.909 -3.293 7.655 1.00 0.00 O ATOM 851 CB PHE A 61 0.475 -2.726 8.231 1.00 0.00 C ATOM 852 CG PHE A 61 1.768 -3.334 7.769 1.00 0.00 C ATOM 853 CD1 PHE A 61 2.628 -2.625 6.946 1.00 0.00 C ATOM 854 CD2 PHE A 61 2.124 -4.616 8.157 1.00 0.00 C ATOM 855 CE1 PHE A 61 3.819 -3.181 6.520 1.00 0.00 C ATOM 856 CE2 PHE A 61 3.314 -5.177 7.734 1.00 0.00 C ATOM 857 CZ PHE A 61 4.162 -4.460 6.914 1.00 0.00 C ATOM 0 H PHE A 61 0.625 -1.441 6.094 1.00 0.00 H new ATOM 0 HA PHE A 61 -0.637 -3.721 6.685 1.00 0.00 H new ATOM 0 HB2 PHE A 61 0.656 -1.696 8.539 1.00 0.00 H new ATOM 0 HB3 PHE A 61 0.123 -3.265 9.111 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.364 -1.625 6.634 1.00 0.00 H new ATOM 0 HD2 PHE A 61 1.464 -5.183 8.797 1.00 0.00 H new ATOM 0 HE1 PHE A 61 4.481 -2.617 5.880 1.00 0.00 H new ATOM 0 HE2 PHE A 61 3.581 -6.176 8.045 1.00 0.00 H new ATOM 0 HZ PHE A 61 5.091 -4.898 6.581 1.00 0.00 H new ATOM 867 N ARG A 62 -2.091 -1.396 8.548 1.00 0.00 N ATOM 868 CA ARG A 62 -3.336 -1.049 9.223 1.00 0.00 C ATOM 869 C ARG A 62 -4.542 -1.441 8.376 1.00 0.00 C ATOM 870 O ARG A 62 -5.525 -1.979 8.887 1.00 0.00 O ATOM 871 CB ARG A 62 -3.376 0.451 9.524 1.00 0.00 C ATOM 872 CG ARG A 62 -2.288 0.910 10.481 1.00 0.00 C ATOM 873 CD ARG A 62 -2.623 0.547 11.920 1.00 0.00 C ATOM 874 NE ARG A 62 -2.140 -0.785 12.275 1.00 0.00 N ATOM 875 CZ ARG A 62 -0.871 -1.055 12.559 1.00 0.00 C ATOM 876 NH1 ARG A 62 0.038 -0.090 12.530 1.00 0.00 N ATOM 877 NH2 ARG A 62 -0.509 -2.292 12.873 1.00 0.00 N ATOM 0 H ARG A 62 -1.333 -0.728 8.690 1.00 0.00 H new ATOM 0 HA ARG A 62 -3.378 -1.603 10.161 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -3.282 1.003 8.589 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -4.349 0.702 9.946 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -1.339 0.453 10.201 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.159 1.989 10.397 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -2.182 1.283 12.592 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -3.703 0.591 12.063 1.00 0.00 H new ATOM 0 HE ARG A 62 -2.814 -1.550 12.307 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -0.237 0.862 12.289 1.00 0.00 H new ATOM 0 HH12 ARG A 62 1.012 -0.300 12.749 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -1.206 -3.037 12.896 1.00 0.00 H new ATOM 0 HH22 ARG A 62 0.466 -2.498 13.091 1.00 0.00 H new ATOM 891 N CYS A 63 -4.461 -1.168 7.078 1.00 0.00 N ATOM 892 CA CYS A 63 -5.546 -1.491 6.159 1.00 0.00 C ATOM 893 C CYS A 63 -5.612 -2.994 5.902 1.00 0.00 C ATOM 894 O CYS A 63 -6.607 -3.645 6.221 1.00 0.00 O ATOM 895 CB CYS A 63 -5.361 -0.744 4.837 1.00 0.00 C ATOM 896 SG CYS A 63 -5.846 1.011 4.900 1.00 0.00 S ATOM 0 H CYS A 63 -3.655 -0.724 6.639 1.00 0.00 H new ATOM 0 HA CYS A 63 -6.484 -1.177 6.618 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -4.315 -0.810 4.538 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -5.946 -1.244 4.065 1.00 0.00 H new ATOM 0 HG CYS A 63 -5.210 1.602 5.867 1.00 0.00 H new ATOM 901 N ILE A 64 -4.546 -3.537 5.324 1.00 0.00 N ATOM 902 CA ILE A 64 -4.482 -4.962 5.026 1.00 0.00 C ATOM 903 C ILE A 64 -5.217 -5.778 6.084 1.00 0.00 C ATOM 904 O ILE A 64 -5.852 -6.785 5.773 1.00 0.00 O ATOM 905 CB ILE A 64 -3.025 -5.453 4.935 1.00 0.00 C ATOM 906 CG1 ILE A 64 -2.322 -4.814 3.736 1.00 0.00 C ATOM 907 CG2 ILE A 64 -2.984 -6.971 4.833 1.00 0.00 C ATOM 908 CD1 ILE A 64 -0.814 -4.903 3.801 1.00 0.00 C ATOM 0 H ILE A 64 -3.715 -3.011 5.053 1.00 0.00 H new ATOM 0 HA ILE A 64 -4.966 -5.105 4.060 1.00 0.00 H new ATOM 0 HB ILE A 64 -2.499 -5.154 5.842 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -2.667 -5.298 2.823 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -2.613 -3.766 3.671 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -1.948 -7.304 4.769 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -3.452 -7.408 5.715 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -3.523 -7.290 3.941 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -0.383 -4.430 2.919 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -0.458 -4.394 4.696 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -0.512 -5.950 3.835 1.00 0.00 H new ATOM 920 N GLU A 65 -5.126 -5.336 7.334 1.00 0.00 N ATOM 921 CA GLU A 65 -5.784 -6.025 8.438 1.00 0.00 C ATOM 922 C GLU A 65 -7.224 -5.548 8.596 1.00 0.00 C ATOM 923 O GLU A 65 -8.138 -6.350 8.796 1.00 0.00 O ATOM 924 CB GLU A 65 -5.014 -5.800 9.740 1.00 0.00 C ATOM 925 CG GLU A 65 -3.786 -6.684 9.882 1.00 0.00 C ATOM 926 CD GLU A 65 -4.138 -8.152 10.030 1.00 0.00 C ATOM 927 OE1 GLU A 65 -4.393 -8.807 8.998 1.00 0.00 O ATOM 928 OE2 GLU A 65 -4.157 -8.644 11.177 1.00 0.00 O ATOM 0 H GLU A 65 -4.603 -4.504 7.608 1.00 0.00 H new ATOM 0 HA GLU A 65 -5.796 -7.091 8.212 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -4.708 -4.755 9.795 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -5.681 -5.981 10.583 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -3.146 -6.554 9.009 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -3.210 -6.363 10.750 1.00 0.00 H new ATOM 935 N LEU A 66 -7.420 -4.237 8.507 1.00 0.00 N ATOM 936 CA LEU A 66 -8.749 -3.651 8.641 1.00 0.00 C ATOM 937 C LEU A 66 -9.728 -4.292 7.663 1.00 0.00 C ATOM 938 O LEU A 66 -10.873 -4.579 8.014 1.00 0.00 O ATOM 939 CB LEU A 66 -8.689 -2.141 8.404 1.00 0.00 C ATOM 940 CG LEU A 66 -10.027 -1.448 8.147 1.00 0.00 C ATOM 941 CD1 LEU A 66 -10.723 -1.126 9.460 1.00 0.00 C ATOM 942 CD2 LEU A 66 -9.824 -0.184 7.324 1.00 0.00 C ATOM 0 H LEU A 66 -6.675 -3.560 8.343 1.00 0.00 H new ATOM 0 HA LEU A 66 -9.101 -3.840 9.655 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -8.223 -1.676 9.272 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -8.036 -1.953 7.552 1.00 0.00 H new ATOM 0 HG LEU A 66 -10.663 -2.128 7.580 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -11.674 -0.633 9.257 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -10.903 -2.048 10.012 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -10.092 -0.465 10.054 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -10.787 0.296 7.151 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -9.169 0.500 7.864 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -9.370 -0.442 6.367 1.00 0.00 H new ATOM 954 N SER A 67 -9.269 -4.516 6.436 1.00 0.00 N ATOM 955 CA SER A 67 -10.105 -5.122 5.406 1.00 0.00 C ATOM 956 C SER A 67 -11.400 -4.336 5.225 1.00 0.00 C ATOM 957 O SER A 67 -12.473 -4.915 5.057 1.00 0.00 O ATOM 958 CB SER A 67 -10.424 -6.575 5.767 1.00 0.00 C ATOM 959 OG SER A 67 -10.815 -7.311 4.622 1.00 0.00 O ATOM 0 H SER A 67 -8.323 -4.287 6.131 1.00 0.00 H new ATOM 0 HA SER A 67 -9.553 -5.101 4.466 1.00 0.00 H new ATOM 0 HB2 SER A 67 -9.549 -7.041 6.221 1.00 0.00 H new ATOM 0 HB3 SER A 67 -11.221 -6.602 6.510 1.00 0.00 H new ATOM 0 HG SER A 67 -11.577 -6.868 4.193 1.00 0.00 H new