USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 266 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 22 CYS SG : rot -160:sc= -0.791 USER MOD Set 1.2: A 25 CYS SG : rot 152:sc= 0.701 USER MOD Set 1.3: A 41 CYS SG : rot 180:sc= 0.487 USER MOD Set 1.4: A 42 SER OG : rot 67:sc= 0.0293 USER MOD Set 1.5: A 45 CYS SG : rot 153:sc= 0.613 USER MOD Single : A 28 TYR OH : rot 15:sc= 1.21 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 CYS SG : rot -130:sc= -0.401 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 150:sc= -0.143 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 HIS : no HD1:sc= -2.06 K(o=-2.1,f=-5.6) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 237 N GLY A 18 10.561 9.514 9.066 1.00 0.00 N ATOM 238 CA GLY A 18 9.735 10.694 8.885 1.00 0.00 C ATOM 239 C GLY A 18 8.928 10.645 7.603 1.00 0.00 C ATOM 240 O GLY A 18 7.832 11.200 7.531 1.00 0.00 O ATOM 0 HA2 GLY A 18 9.058 10.793 9.733 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.369 11.580 8.878 1.00 0.00 H new ATOM 244 N GLU A 19 9.472 9.980 6.588 1.00 0.00 N ATOM 245 CA GLU A 19 8.796 9.864 5.302 1.00 0.00 C ATOM 246 C GLU A 19 7.717 8.787 5.350 1.00 0.00 C ATOM 247 O GLU A 19 7.719 7.908 6.212 1.00 0.00 O ATOM 248 CB GLU A 19 9.804 9.543 4.197 1.00 0.00 C ATOM 249 CG GLU A 19 10.121 10.726 3.299 1.00 0.00 C ATOM 250 CD GLU A 19 10.846 10.319 2.030 1.00 0.00 C ATOM 251 OE1 GLU A 19 11.797 9.515 2.122 1.00 0.00 O ATOM 252 OE2 GLU A 19 10.461 10.804 0.946 1.00 0.00 O ATOM 0 H GLU A 19 10.378 9.514 6.632 1.00 0.00 H new ATOM 0 HA GLU A 19 8.321 10.820 5.083 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.728 9.186 4.652 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.414 8.729 3.586 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.194 11.236 3.036 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.733 11.441 3.849 1.00 0.00 H new ATOM 259 N PRO A 20 6.770 8.855 4.401 1.00 0.00 N ATOM 260 CA PRO A 20 5.667 7.893 4.313 1.00 0.00 C ATOM 261 C PRO A 20 6.138 6.508 3.882 1.00 0.00 C ATOM 262 O PRO A 20 7.133 6.375 3.168 1.00 0.00 O ATOM 263 CB PRO A 20 4.750 8.502 3.249 1.00 0.00 C ATOM 264 CG PRO A 20 5.649 9.344 2.412 1.00 0.00 C ATOM 265 CD PRO A 20 6.705 9.875 3.342 1.00 0.00 C ATOM 0 HA PRO A 20 5.182 7.740 5.277 1.00 0.00 H new ATOM 0 HB2 PRO A 20 4.265 7.728 2.654 1.00 0.00 H new ATOM 0 HB3 PRO A 20 3.958 9.098 3.703 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.096 8.758 1.608 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.096 10.158 1.944 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.664 9.992 2.837 1.00 0.00 H new ATOM 0 HD3 PRO A 20 6.434 10.852 3.741 1.00 0.00 H new ATOM 273 N ILE A 21 5.418 5.481 4.319 1.00 0.00 N ATOM 274 CA ILE A 21 5.762 4.107 3.977 1.00 0.00 C ATOM 275 C ILE A 21 4.530 3.325 3.534 1.00 0.00 C ATOM 276 O ILE A 21 3.431 3.535 4.048 1.00 0.00 O ATOM 277 CB ILE A 21 6.419 3.378 5.164 1.00 0.00 C ATOM 278 CG1 ILE A 21 7.699 4.101 5.589 1.00 0.00 C ATOM 279 CG2 ILE A 21 6.718 1.932 4.798 1.00 0.00 C ATOM 280 CD1 ILE A 21 8.032 3.927 7.054 1.00 0.00 C ATOM 0 H ILE A 21 4.593 5.574 4.911 1.00 0.00 H new ATOM 0 HA ILE A 21 6.474 4.157 3.153 1.00 0.00 H new ATOM 0 HB ILE A 21 5.725 3.383 6.004 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.531 3.733 4.989 1.00 0.00 H new ATOM 0 HG13 ILE A 21 7.596 5.164 5.372 1.00 0.00 H new ATOM 0 HG21 ILE A 21 7.182 1.430 5.647 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.790 1.423 4.539 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.397 1.905 3.946 1.00 0.00 H new ATOM 0 HD11 ILE A 21 8.951 4.466 7.285 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.218 4.322 7.662 1.00 0.00 H new ATOM 0 HD13 ILE A 21 8.168 2.868 7.273 1.00 0.00 H new ATOM 292 N CYS A 22 4.720 2.422 2.578 1.00 0.00 N ATOM 293 CA CYS A 22 3.625 1.607 2.066 1.00 0.00 C ATOM 294 C CYS A 22 2.853 0.954 3.209 1.00 0.00 C ATOM 295 O CYS A 22 3.442 0.497 4.189 1.00 0.00 O ATOM 296 CB CYS A 22 4.162 0.533 1.118 1.00 0.00 C ATOM 297 SG CYS A 22 3.026 0.107 -0.241 1.00 0.00 S ATOM 0 H CYS A 22 5.623 2.236 2.142 1.00 0.00 H new ATOM 0 HA CYS A 22 2.945 2.258 1.518 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.106 0.876 0.694 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.379 -0.368 1.692 1.00 0.00 H new ATOM 0 HG CYS A 22 3.349 -1.054 -0.728 1.00 0.00 H new ATOM 302 N VAL A 23 1.531 0.912 3.075 1.00 0.00 N ATOM 303 CA VAL A 23 0.678 0.314 4.095 1.00 0.00 C ATOM 304 C VAL A 23 0.396 -1.152 3.784 1.00 0.00 C ATOM 305 O VAL A 23 -0.269 -1.844 4.555 1.00 0.00 O ATOM 306 CB VAL A 23 -0.659 1.067 4.220 1.00 0.00 C ATOM 307 CG1 VAL A 23 -0.439 2.452 4.810 1.00 0.00 C ATOM 308 CG2 VAL A 23 -1.348 1.159 2.867 1.00 0.00 C ATOM 0 H VAL A 23 1.028 1.285 2.270 1.00 0.00 H new ATOM 0 HA VAL A 23 1.216 0.385 5.040 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.308 0.509 4.895 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.395 2.969 4.891 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.008 2.359 5.800 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.228 3.021 4.163 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.291 1.694 2.975 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.705 1.693 2.167 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.542 0.155 2.488 1.00 0.00 H new ATOM 318 N VAL A 24 0.907 -1.620 2.649 1.00 0.00 N ATOM 319 CA VAL A 24 0.712 -3.004 2.237 1.00 0.00 C ATOM 320 C VAL A 24 2.045 -3.730 2.100 1.00 0.00 C ATOM 321 O VAL A 24 2.124 -4.946 2.281 1.00 0.00 O ATOM 322 CB VAL A 24 -0.046 -3.090 0.898 1.00 0.00 C ATOM 323 CG1 VAL A 24 -1.477 -2.602 1.063 1.00 0.00 C ATOM 324 CG2 VAL A 24 0.678 -2.291 -0.175 1.00 0.00 C ATOM 0 H VAL A 24 1.459 -1.060 1.999 1.00 0.00 H new ATOM 0 HA VAL A 24 0.118 -3.484 3.014 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.077 -4.133 0.583 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.997 -2.670 0.107 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.990 -3.220 1.800 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.471 -1.565 1.400 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.129 -2.362 -1.114 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.741 -1.246 0.130 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.683 -2.691 -0.311 1.00 0.00 H new ATOM 334 N CYS A 25 3.092 -2.978 1.780 1.00 0.00 N ATOM 335 CA CYS A 25 4.424 -3.548 1.619 1.00 0.00 C ATOM 336 C CYS A 25 5.238 -3.402 2.901 1.00 0.00 C ATOM 337 O CYS A 25 5.375 -4.350 3.674 1.00 0.00 O ATOM 338 CB CYS A 25 5.155 -2.870 0.458 1.00 0.00 C ATOM 339 SG CYS A 25 4.385 -3.147 -1.169 1.00 0.00 S ATOM 0 H CYS A 25 3.044 -1.971 1.627 1.00 0.00 H new ATOM 0 HA CYS A 25 4.313 -4.610 1.400 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.201 -1.798 0.648 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.182 -3.233 0.428 1.00 0.00 H new ATOM 0 HG CYS A 25 4.651 -2.143 -1.951 1.00 0.00 H new ATOM 344 N GLY A 26 5.775 -2.206 3.122 1.00 0.00 N ATOM 345 CA GLY A 26 6.568 -1.957 4.311 1.00 0.00 C ATOM 346 C GLY A 26 7.961 -1.456 3.985 1.00 0.00 C ATOM 347 O GLY A 26 8.950 -1.968 4.510 1.00 0.00 O ATOM 0 H GLY A 26 5.675 -1.405 2.498 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.059 -1.224 4.936 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.643 -2.876 4.893 1.00 0.00 H new ATOM 351 N ARG A 27 8.040 -0.453 3.116 1.00 0.00 N ATOM 352 CA ARG A 27 9.322 0.114 2.719 1.00 0.00 C ATOM 353 C ARG A 27 9.237 1.635 2.621 1.00 0.00 C ATOM 354 O ARG A 27 9.796 2.353 3.451 1.00 0.00 O ATOM 355 CB ARG A 27 9.769 -0.469 1.377 1.00 0.00 C ATOM 356 CG ARG A 27 9.979 -1.974 1.407 1.00 0.00 C ATOM 357 CD ARG A 27 11.376 -2.332 1.891 1.00 0.00 C ATOM 358 NE ARG A 27 12.136 -3.061 0.879 1.00 0.00 N ATOM 359 CZ ARG A 27 13.305 -3.644 1.117 1.00 0.00 C ATOM 360 NH1 ARG A 27 13.846 -3.584 2.326 1.00 0.00 N ATOM 361 NH2 ARG A 27 13.936 -4.290 0.144 1.00 0.00 N ATOM 0 H ARG A 27 7.231 -0.017 2.674 1.00 0.00 H new ATOM 0 HA ARG A 27 10.056 -0.144 3.482 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.022 -0.230 0.620 1.00 0.00 H new ATOM 0 HB3 ARG A 27 10.698 0.013 1.072 1.00 0.00 H new ATOM 0 HG2 ARG A 27 9.237 -2.433 2.061 1.00 0.00 H new ATOM 0 HG3 ARG A 27 9.822 -2.384 0.409 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.911 -1.421 2.160 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.303 -2.937 2.795 1.00 0.00 H new ATOM 0 HE ARG A 27 11.748 -3.126 -0.062 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.364 -3.089 3.076 1.00 0.00 H new ATOM 0 HH12 ARG A 27 14.744 -4.033 2.506 1.00 0.00 H new ATOM 0 HH21 ARG A 27 13.523 -4.339 -0.787 1.00 0.00 H new ATOM 0 HH22 ARG A 27 14.834 -4.738 0.328 1.00 0.00 H new ATOM 375 N TYR A 28 8.534 2.118 1.603 1.00 0.00 N ATOM 376 CA TYR A 28 8.378 3.553 1.395 1.00 0.00 C ATOM 377 C TYR A 28 7.111 3.854 0.601 1.00 0.00 C ATOM 378 O TYR A 28 6.687 3.060 -0.238 1.00 0.00 O ATOM 379 CB TYR A 28 9.597 4.120 0.665 1.00 0.00 C ATOM 380 CG TYR A 28 9.444 5.570 0.267 1.00 0.00 C ATOM 381 CD1 TYR A 28 9.280 6.561 1.227 1.00 0.00 C ATOM 382 CD2 TYR A 28 9.465 5.950 -1.069 1.00 0.00 C ATOM 383 CE1 TYR A 28 9.140 7.887 0.868 1.00 0.00 C ATOM 384 CE2 TYR A 28 9.327 7.274 -1.437 1.00 0.00 C ATOM 385 CZ TYR A 28 9.164 8.239 -0.465 1.00 0.00 C ATOM 386 OH TYR A 28 9.026 9.560 -0.827 1.00 0.00 O ATOM 0 H TYR A 28 8.063 1.537 0.909 1.00 0.00 H new ATOM 0 HA TYR A 28 8.294 4.028 2.372 1.00 0.00 H new ATOM 0 HB2 TYR A 28 10.473 4.018 1.305 1.00 0.00 H new ATOM 0 HB3 TYR A 28 9.784 3.525 -0.229 1.00 0.00 H new ATOM 0 HD1 TYR A 28 9.262 6.289 2.272 1.00 0.00 H new ATOM 0 HD2 TYR A 28 9.591 5.197 -1.833 1.00 0.00 H new ATOM 0 HE1 TYR A 28 9.012 8.644 1.627 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.347 7.552 -2.480 1.00 0.00 H new ATOM 0 HH TYR A 28 9.160 10.130 -0.041 1.00 0.00 H new ATOM 396 N GLY A 29 6.509 5.008 0.872 1.00 0.00 N ATOM 397 CA GLY A 29 5.297 5.395 0.175 1.00 0.00 C ATOM 398 C GLY A 29 5.484 6.642 -0.665 1.00 0.00 C ATOM 399 O GLY A 29 5.029 7.723 -0.293 1.00 0.00 O ATOM 0 H GLY A 29 6.840 5.682 1.562 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.972 4.575 -0.465 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.503 5.566 0.902 1.00 0.00 H new ATOM 403 N GLU A 30 6.157 6.492 -1.802 1.00 0.00 N ATOM 404 CA GLU A 30 6.406 7.617 -2.696 1.00 0.00 C ATOM 405 C GLU A 30 5.094 8.249 -3.153 1.00 0.00 C ATOM 406 O GLU A 30 5.051 9.426 -3.513 1.00 0.00 O ATOM 407 CB GLU A 30 7.216 7.162 -3.911 1.00 0.00 C ATOM 408 CG GLU A 30 7.822 8.309 -4.703 1.00 0.00 C ATOM 409 CD GLU A 30 9.198 7.979 -5.247 1.00 0.00 C ATOM 410 OE1 GLU A 30 9.312 7.010 -6.026 1.00 0.00 O ATOM 411 OE2 GLU A 30 10.162 8.690 -4.893 1.00 0.00 O ATOM 0 H GLU A 30 6.539 5.603 -2.125 1.00 0.00 H new ATOM 0 HA GLU A 30 6.978 8.365 -2.147 1.00 0.00 H new ATOM 0 HB2 GLU A 30 8.015 6.500 -3.577 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.572 6.578 -4.568 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.160 8.564 -5.530 1.00 0.00 H new ATOM 0 HG3 GLU A 30 7.889 9.190 -4.065 1.00 0.00 H new ATOM 418 N TYR A 31 4.027 7.458 -3.137 1.00 0.00 N ATOM 419 CA TYR A 31 2.714 7.938 -3.552 1.00 0.00 C ATOM 420 C TYR A 31 1.776 8.064 -2.356 1.00 0.00 C ATOM 421 O TYR A 31 1.855 7.283 -1.407 1.00 0.00 O ATOM 422 CB TYR A 31 2.109 6.994 -4.592 1.00 0.00 C ATOM 423 CG TYR A 31 2.858 6.978 -5.905 1.00 0.00 C ATOM 424 CD1 TYR A 31 3.322 8.157 -6.477 1.00 0.00 C ATOM 425 CD2 TYR A 31 3.103 5.785 -6.574 1.00 0.00 C ATOM 426 CE1 TYR A 31 4.006 8.148 -7.677 1.00 0.00 C ATOM 427 CE2 TYR A 31 3.788 5.767 -7.774 1.00 0.00 C ATOM 428 CZ TYR A 31 4.238 6.950 -8.321 1.00 0.00 C ATOM 429 OH TYR A 31 4.919 6.936 -9.516 1.00 0.00 O ATOM 0 H TYR A 31 4.045 6.482 -2.841 1.00 0.00 H new ATOM 0 HA TYR A 31 2.840 8.925 -3.996 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.087 5.984 -4.184 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.075 7.286 -4.777 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.145 9.096 -5.974 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.752 4.856 -6.149 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.357 9.074 -8.109 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.970 4.831 -8.281 1.00 0.00 H new ATOM 0 HH TYR A 31 4.999 6.013 -9.836 1.00 0.00 H new ATOM 439 N ILE A 32 0.889 9.051 -2.409 1.00 0.00 N ATOM 440 CA ILE A 32 -0.066 9.279 -1.332 1.00 0.00 C ATOM 441 C ILE A 32 -1.443 9.631 -1.883 1.00 0.00 C ATOM 442 O ILE A 32 -1.579 10.529 -2.714 1.00 0.00 O ATOM 443 CB ILE A 32 0.403 10.406 -0.393 1.00 0.00 C ATOM 444 CG1 ILE A 32 1.710 10.013 0.299 1.00 0.00 C ATOM 445 CG2 ILE A 32 -0.673 10.721 0.635 1.00 0.00 C ATOM 446 CD1 ILE A 32 2.945 10.533 -0.402 1.00 0.00 C ATOM 0 H ILE A 32 0.812 9.706 -3.187 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.131 8.350 -0.766 1.00 0.00 H new ATOM 0 HB ILE A 32 0.584 11.302 -0.987 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.697 10.389 1.322 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.767 8.926 0.360 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.327 11.519 1.291 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.582 11.040 0.124 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.883 9.830 1.227 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.834 10.216 0.144 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.982 10.136 -1.417 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.911 11.622 -0.439 1.00 0.00 H new ATOM 458 N CYS A 33 -2.462 8.919 -1.413 1.00 0.00 N ATOM 459 CA CYS A 33 -3.831 9.157 -1.858 1.00 0.00 C ATOM 460 C CYS A 33 -4.349 10.492 -1.332 1.00 0.00 C ATOM 461 O CYS A 33 -3.620 11.238 -0.679 1.00 0.00 O ATOM 462 CB CYS A 33 -4.745 8.023 -1.393 1.00 0.00 C ATOM 463 SG CYS A 33 -5.917 7.458 -2.649 1.00 0.00 S ATOM 0 H CYS A 33 -2.366 8.173 -0.724 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.832 9.191 -2.947 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.129 7.180 -1.080 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.301 8.355 -0.516 1.00 0.00 H new ATOM 0 HG CYS A 33 -7.113 7.420 -2.141 1.00 0.00 H new ATOM 469 N ASP A 34 -5.611 10.786 -1.623 1.00 0.00 N ATOM 470 CA ASP A 34 -6.227 12.032 -1.181 1.00 0.00 C ATOM 471 C ASP A 34 -7.272 11.767 -0.101 1.00 0.00 C ATOM 472 O ASP A 34 -7.180 12.291 1.010 1.00 0.00 O ATOM 473 CB ASP A 34 -6.871 12.756 -2.364 1.00 0.00 C ATOM 474 CG ASP A 34 -6.615 14.250 -2.337 1.00 0.00 C ATOM 475 OD1 ASP A 34 -5.432 14.649 -2.314 1.00 0.00 O ATOM 476 OD2 ASP A 34 -7.598 15.020 -2.340 1.00 0.00 O ATOM 0 H ASP A 34 -6.228 10.179 -2.163 1.00 0.00 H new ATOM 0 HA ASP A 34 -5.446 12.665 -0.760 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.484 12.341 -3.295 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.946 12.574 -2.356 1.00 0.00 H new ATOM 481 N LYS A 35 -8.267 10.952 -0.434 1.00 0.00 N ATOM 482 CA LYS A 35 -9.330 10.617 0.506 1.00 0.00 C ATOM 483 C LYS A 35 -8.759 9.974 1.766 1.00 0.00 C ATOM 484 O LYS A 35 -8.959 10.471 2.874 1.00 0.00 O ATOM 485 CB LYS A 35 -10.339 9.671 -0.150 1.00 0.00 C ATOM 486 CG LYS A 35 -11.181 10.333 -1.228 1.00 0.00 C ATOM 487 CD LYS A 35 -11.398 9.406 -2.413 1.00 0.00 C ATOM 488 CE LYS A 35 -12.172 10.096 -3.525 1.00 0.00 C ATOM 489 NZ LYS A 35 -11.770 9.601 -4.871 1.00 0.00 N ATOM 0 H LYS A 35 -8.359 10.511 -1.349 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.836 11.540 0.788 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.804 8.827 -0.586 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -10.999 9.267 0.618 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -12.145 10.624 -0.811 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -10.691 11.247 -1.564 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -10.434 9.069 -2.794 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.940 8.518 -2.087 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -13.240 9.930 -3.381 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -12.006 11.172 -3.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -12.320 10.096 -5.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -10.757 9.782 -5.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -11.952 8.579 -4.934 1.00 0.00 H new ATOM 503 N THR A 36 -8.046 8.866 1.588 1.00 0.00 N ATOM 504 CA THR A 36 -7.447 8.155 2.710 1.00 0.00 C ATOM 505 C THR A 36 -6.119 8.786 3.114 1.00 0.00 C ATOM 506 O THR A 36 -5.686 8.664 4.260 1.00 0.00 O ATOM 507 CB THR A 36 -7.215 6.669 2.376 1.00 0.00 C ATOM 508 OG1 THR A 36 -6.949 6.518 0.977 1.00 0.00 O ATOM 509 CG2 THR A 36 -8.427 5.833 2.760 1.00 0.00 C ATOM 0 H THR A 36 -7.870 8.442 0.677 1.00 0.00 H new ATOM 0 HA THR A 36 -8.149 8.227 3.540 1.00 0.00 H new ATOM 0 HB THR A 36 -6.356 6.320 2.949 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.361 5.747 0.837 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.240 4.787 2.515 1.00 0.00 H new ATOM 0 HG22 THR A 36 -8.610 5.928 3.830 1.00 0.00 H new ATOM 0 HG23 THR A 36 -9.300 6.184 2.210 1.00 0.00 H new ATOM 517 N ASP A 37 -5.477 9.459 2.166 1.00 0.00 N ATOM 518 CA ASP A 37 -4.198 10.111 2.424 1.00 0.00 C ATOM 519 C ASP A 37 -3.143 9.092 2.843 1.00 0.00 C ATOM 520 O ASP A 37 -2.122 9.448 3.431 1.00 0.00 O ATOM 521 CB ASP A 37 -4.355 11.177 3.510 1.00 0.00 C ATOM 522 CG ASP A 37 -5.569 12.057 3.286 1.00 0.00 C ATOM 523 OD1 ASP A 37 -6.679 11.649 3.688 1.00 0.00 O ATOM 524 OD2 ASP A 37 -5.410 13.153 2.709 1.00 0.00 O ATOM 0 H ASP A 37 -5.821 9.568 1.212 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.869 10.589 1.501 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.436 10.692 4.483 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.460 11.798 3.538 1.00 0.00 H new ATOM 529 N GLU A 38 -3.399 7.824 2.537 1.00 0.00 N ATOM 530 CA GLU A 38 -2.471 6.753 2.885 1.00 0.00 C ATOM 531 C GLU A 38 -1.150 6.915 2.139 1.00 0.00 C ATOM 532 O GLU A 38 -0.898 7.947 1.516 1.00 0.00 O ATOM 533 CB GLU A 38 -3.088 5.390 2.563 1.00 0.00 C ATOM 534 CG GLU A 38 -3.026 4.406 3.719 1.00 0.00 C ATOM 535 CD GLU A 38 -3.969 4.774 4.849 1.00 0.00 C ATOM 536 OE1 GLU A 38 -5.034 5.361 4.566 1.00 0.00 O ATOM 537 OE2 GLU A 38 -3.641 4.473 6.016 1.00 0.00 O ATOM 0 H GLU A 38 -4.239 7.513 2.050 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.273 6.811 3.955 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.129 5.531 2.272 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.573 4.961 1.704 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.272 3.408 3.356 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.006 4.364 4.101 1.00 0.00 H new ATOM 544 N ASP A 39 -0.310 5.889 2.207 1.00 0.00 N ATOM 545 CA ASP A 39 0.986 5.915 1.538 1.00 0.00 C ATOM 546 C ASP A 39 1.252 4.599 0.815 1.00 0.00 C ATOM 547 O ASP A 39 1.049 3.520 1.373 1.00 0.00 O ATOM 548 CB ASP A 39 2.100 6.190 2.549 1.00 0.00 C ATOM 549 CG ASP A 39 1.843 7.439 3.370 1.00 0.00 C ATOM 550 OD1 ASP A 39 1.885 8.545 2.793 1.00 0.00 O ATOM 551 OD2 ASP A 39 1.601 7.309 4.588 1.00 0.00 O ATOM 0 H ASP A 39 -0.503 5.028 2.719 1.00 0.00 H new ATOM 0 HA ASP A 39 0.970 6.717 0.800 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.200 5.334 3.217 1.00 0.00 H new ATOM 0 HB3 ASP A 39 3.048 6.295 2.021 1.00 0.00 H new ATOM 556 N VAL A 40 1.705 4.695 -0.431 1.00 0.00 N ATOM 557 CA VAL A 40 1.999 3.512 -1.231 1.00 0.00 C ATOM 558 C VAL A 40 3.234 3.727 -2.098 1.00 0.00 C ATOM 559 O VAL A 40 3.662 4.860 -2.318 1.00 0.00 O ATOM 560 CB VAL A 40 0.810 3.137 -2.136 1.00 0.00 C ATOM 561 CG1 VAL A 40 -0.293 2.477 -1.322 1.00 0.00 C ATOM 562 CG2 VAL A 40 0.285 4.367 -2.861 1.00 0.00 C ATOM 0 H VAL A 40 1.876 5.580 -0.908 1.00 0.00 H new ATOM 0 HA VAL A 40 2.187 2.697 -0.532 1.00 0.00 H new ATOM 0 HB VAL A 40 1.155 2.422 -2.883 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.125 2.219 -1.978 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.093 1.572 -0.853 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.639 3.166 -0.552 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.555 4.084 -3.496 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -0.045 5.106 -2.131 1.00 0.00 H new ATOM 0 HG23 VAL A 40 1.078 4.793 -3.476 1.00 0.00 H new ATOM 572 N CYS A 41 3.804 2.631 -2.588 1.00 0.00 N ATOM 573 CA CYS A 41 4.992 2.698 -3.431 1.00 0.00 C ATOM 574 C CYS A 41 4.614 2.635 -4.908 1.00 0.00 C ATOM 575 O CYS A 41 5.215 3.311 -5.743 1.00 0.00 O ATOM 576 CB CYS A 41 5.951 1.557 -3.089 1.00 0.00 C ATOM 577 SG CYS A 41 5.261 -0.105 -3.375 1.00 0.00 S ATOM 0 H CYS A 41 3.462 1.686 -2.416 1.00 0.00 H new ATOM 0 HA CYS A 41 5.489 3.649 -3.241 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.858 1.669 -3.682 1.00 0.00 H new ATOM 0 HB3 CYS A 41 6.242 1.643 -2.042 1.00 0.00 H new ATOM 0 HG CYS A 41 6.146 -1.003 -3.058 1.00 0.00 H new ATOM 582 N SER A 42 3.614 1.817 -5.223 1.00 0.00 N ATOM 583 CA SER A 42 3.158 1.662 -6.600 1.00 0.00 C ATOM 584 C SER A 42 1.679 2.013 -6.725 1.00 0.00 C ATOM 585 O SER A 42 1.060 2.492 -5.773 1.00 0.00 O ATOM 586 CB SER A 42 3.396 0.229 -7.079 1.00 0.00 C ATOM 587 OG SER A 42 4.772 -0.107 -7.020 1.00 0.00 O ATOM 0 H SER A 42 3.105 1.252 -4.544 1.00 0.00 H new ATOM 0 HA SER A 42 3.730 2.347 -7.226 1.00 0.00 H new ATOM 0 HB2 SER A 42 2.823 -0.464 -6.463 1.00 0.00 H new ATOM 0 HB3 SER A 42 3.035 0.119 -8.102 1.00 0.00 H new ATOM 0 HG SER A 42 5.064 -0.129 -6.085 1.00 0.00 H new ATOM 593 N LEU A 43 1.118 1.772 -7.904 1.00 0.00 N ATOM 594 CA LEU A 43 -0.289 2.062 -8.156 1.00 0.00 C ATOM 595 C LEU A 43 -1.175 0.914 -7.683 1.00 0.00 C ATOM 596 O LEU A 43 -2.307 1.129 -7.251 1.00 0.00 O ATOM 597 CB LEU A 43 -0.519 2.317 -9.646 1.00 0.00 C ATOM 598 CG LEU A 43 -0.381 3.769 -10.108 1.00 0.00 C ATOM 599 CD1 LEU A 43 -0.626 3.879 -11.605 1.00 0.00 C ATOM 600 CD2 LEU A 43 -1.341 4.666 -9.341 1.00 0.00 C ATOM 0 H LEU A 43 1.616 1.376 -8.701 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.555 2.958 -7.595 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.187 1.708 -10.211 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.519 1.968 -9.904 1.00 0.00 H new ATOM 0 HG LEU A 43 0.637 4.100 -9.902 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.524 4.919 -11.915 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.102 3.268 -12.139 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.632 3.529 -11.836 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.229 5.695 -9.683 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.365 4.335 -9.514 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -1.118 4.611 -8.276 1.00 0.00 H new ATOM 612 N GLU A 44 -0.651 -0.305 -7.765 1.00 0.00 N ATOM 613 CA GLU A 44 -1.394 -1.486 -7.344 1.00 0.00 C ATOM 614 C GLU A 44 -1.648 -1.461 -5.839 1.00 0.00 C ATOM 615 O GLU A 44 -2.689 -1.917 -5.366 1.00 0.00 O ATOM 616 CB GLU A 44 -0.632 -2.758 -7.723 1.00 0.00 C ATOM 617 CG GLU A 44 -1.313 -4.035 -7.261 1.00 0.00 C ATOM 618 CD GLU A 44 -0.680 -5.280 -7.853 1.00 0.00 C ATOM 619 OE1 GLU A 44 0.359 -5.152 -8.532 1.00 0.00 O ATOM 620 OE2 GLU A 44 -1.226 -6.382 -7.636 1.00 0.00 O ATOM 0 H GLU A 44 0.285 -0.500 -8.119 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.355 -1.481 -7.858 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.513 -2.791 -8.806 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.369 -2.714 -7.293 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.270 -4.092 -6.173 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -2.367 -4.001 -7.537 1.00 0.00 H new ATOM 627 N CYS A 45 -0.688 -0.926 -5.092 1.00 0.00 N ATOM 628 CA CYS A 45 -0.805 -0.842 -3.642 1.00 0.00 C ATOM 629 C CYS A 45 -1.902 0.139 -3.240 1.00 0.00 C ATOM 630 O CYS A 45 -2.596 -0.061 -2.243 1.00 0.00 O ATOM 631 CB CYS A 45 0.528 -0.412 -3.026 1.00 0.00 C ATOM 632 SG CYS A 45 1.896 -1.577 -3.327 1.00 0.00 S ATOM 0 H CYS A 45 0.180 -0.544 -5.468 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.070 -1.830 -3.267 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.802 0.565 -3.425 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.397 -0.292 -1.951 1.00 0.00 H new ATOM 0 HG CYS A 45 3.026 -0.935 -3.300 1.00 0.00 H new ATOM 637 N LYS A 46 -2.055 1.201 -4.024 1.00 0.00 N ATOM 638 CA LYS A 46 -3.068 2.214 -3.753 1.00 0.00 C ATOM 639 C LYS A 46 -4.456 1.587 -3.674 1.00 0.00 C ATOM 640 O LYS A 46 -5.087 1.585 -2.617 1.00 0.00 O ATOM 641 CB LYS A 46 -3.045 3.291 -4.840 1.00 0.00 C ATOM 642 CG LYS A 46 -4.245 4.222 -4.800 1.00 0.00 C ATOM 643 CD LYS A 46 -3.936 5.559 -5.452 1.00 0.00 C ATOM 644 CE LYS A 46 -4.928 5.882 -6.559 1.00 0.00 C ATOM 645 NZ LYS A 46 -4.289 6.634 -7.674 1.00 0.00 N ATOM 0 H LYS A 46 -1.489 1.382 -4.853 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.840 2.672 -2.791 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.134 3.881 -4.736 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.002 2.809 -5.817 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.087 3.754 -5.310 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.548 4.382 -3.765 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.961 6.347 -4.699 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.926 5.541 -5.861 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.357 4.957 -6.944 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.751 6.469 -6.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.998 6.835 -8.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.902 7.529 -7.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.520 6.064 -8.082 1.00 0.00 H new ATOM 659 N ALA A 47 -4.926 1.055 -4.798 1.00 0.00 N ATOM 660 CA ALA A 47 -6.237 0.422 -4.853 1.00 0.00 C ATOM 661 C ALA A 47 -6.309 -0.776 -3.913 1.00 0.00 C ATOM 662 O ALA A 47 -7.373 -1.102 -3.385 1.00 0.00 O ATOM 663 CB ALA A 47 -6.558 -0.004 -6.279 1.00 0.00 C ATOM 0 H ALA A 47 -4.418 1.050 -5.682 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.979 1.151 -4.527 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.540 -0.476 -6.305 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.558 0.871 -6.929 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.806 -0.713 -6.625 1.00 0.00 H new ATOM 669 N LYS A 48 -5.171 -1.430 -3.708 1.00 0.00 N ATOM 670 CA LYS A 48 -5.103 -2.593 -2.830 1.00 0.00 C ATOM 671 C LYS A 48 -5.510 -2.225 -1.407 1.00 0.00 C ATOM 672 O LYS A 48 -6.033 -3.056 -0.665 1.00 0.00 O ATOM 673 CB LYS A 48 -3.690 -3.179 -2.833 1.00 0.00 C ATOM 674 CG LYS A 48 -3.526 -4.369 -3.762 1.00 0.00 C ATOM 675 CD LYS A 48 -2.292 -5.184 -3.412 1.00 0.00 C ATOM 676 CE LYS A 48 -2.494 -5.980 -2.132 1.00 0.00 C ATOM 677 NZ LYS A 48 -1.551 -7.129 -2.040 1.00 0.00 N ATOM 0 H LYS A 48 -4.282 -1.174 -4.138 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.800 -3.342 -3.206 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -2.984 -2.401 -3.125 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.429 -3.482 -1.819 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.411 -5.003 -3.702 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.453 -4.020 -4.792 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.059 -5.864 -4.232 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.436 -4.519 -3.297 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.355 -5.326 -1.271 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.519 -6.347 -2.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.720 -7.647 -1.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.701 -7.767 -2.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.572 -6.777 -2.054 1.00 0.00 H new ATOM 691 N HIS A 49 -5.266 -0.973 -1.032 1.00 0.00 N ATOM 692 CA HIS A 49 -5.609 -0.494 0.303 1.00 0.00 C ATOM 693 C HIS A 49 -6.986 0.163 0.307 1.00 0.00 C ATOM 694 O HIS A 49 -7.749 0.024 1.264 1.00 0.00 O ATOM 695 CB HIS A 49 -4.556 0.498 0.797 1.00 0.00 C ATOM 696 CG HIS A 49 -4.965 1.239 2.034 1.00 0.00 C ATOM 697 ND1 HIS A 49 -4.899 0.689 3.296 1.00 0.00 N ATOM 698 CD2 HIS A 49 -5.444 2.494 2.196 1.00 0.00 C ATOM 699 CE1 HIS A 49 -5.323 1.573 4.182 1.00 0.00 C ATOM 700 NE2 HIS A 49 -5.659 2.677 3.540 1.00 0.00 N ATOM 0 H HIS A 49 -4.832 -0.272 -1.633 1.00 0.00 H new ATOM 0 HA HIS A 49 -5.633 -1.352 0.975 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -3.628 -0.038 0.995 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -4.346 1.217 0.005 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -5.624 3.217 1.414 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -5.384 1.419 5.249 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -6.020 3.528 3.972 1.00 0.00 H new ATOM 708 N LEU A 50 -7.297 0.880 -0.767 1.00 0.00 N ATOM 709 CA LEU A 50 -8.583 1.559 -0.887 1.00 0.00 C ATOM 710 C LEU A 50 -9.733 0.558 -0.858 1.00 0.00 C ATOM 711 O LEU A 50 -10.649 0.672 -0.043 1.00 0.00 O ATOM 712 CB LEU A 50 -8.633 2.373 -2.181 1.00 0.00 C ATOM 713 CG LEU A 50 -7.684 3.570 -2.259 1.00 0.00 C ATOM 714 CD1 LEU A 50 -7.904 4.343 -3.549 1.00 0.00 C ATOM 715 CD2 LEU A 50 -7.871 4.478 -1.052 1.00 0.00 C ATOM 0 H LEU A 50 -6.677 1.006 -1.567 1.00 0.00 H new ATOM 0 HA LEU A 50 -8.691 2.232 -0.037 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -8.414 1.706 -3.015 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -9.652 2.733 -2.321 1.00 0.00 H new ATOM 0 HG LEU A 50 -6.660 3.198 -2.254 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -7.220 5.191 -3.586 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -7.718 3.689 -4.401 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -8.932 4.704 -3.586 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -7.188 5.324 -1.124 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -8.898 4.842 -1.026 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -7.661 3.919 -0.140 1.00 0.00 H new ATOM 727 N LEU A 51 -9.678 -0.424 -1.751 1.00 0.00 N ATOM 728 CA LEU A 51 -10.714 -1.448 -1.827 1.00 0.00 C ATOM 729 C LEU A 51 -10.761 -2.271 -0.543 1.00 0.00 C ATOM 730 O LEU A 51 -11.733 -2.980 -0.286 1.00 0.00 O ATOM 731 CB LEU A 51 -10.466 -2.365 -3.026 1.00 0.00 C ATOM 732 CG LEU A 51 -9.844 -3.726 -2.712 1.00 0.00 C ATOM 733 CD1 LEU A 51 -9.811 -4.598 -3.958 1.00 0.00 C ATOM 734 CD2 LEU A 51 -8.444 -3.555 -2.141 1.00 0.00 C ATOM 0 H LEU A 51 -8.927 -0.533 -2.433 1.00 0.00 H new ATOM 0 HA LEU A 51 -11.675 -0.949 -1.952 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -11.416 -2.531 -3.534 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -9.815 -1.844 -3.728 1.00 0.00 H new ATOM 0 HG LEU A 51 -10.461 -4.221 -1.963 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -9.365 -5.563 -3.715 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -10.827 -4.749 -4.323 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.217 -4.108 -4.730 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.018 -4.534 -1.924 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -7.816 -3.038 -2.867 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.494 -2.970 -1.223 1.00 0.00 H new ATOM 746 N GLN A 52 -9.706 -2.169 0.258 1.00 0.00 N ATOM 747 CA GLN A 52 -9.628 -2.904 1.515 1.00 0.00 C ATOM 748 C GLN A 52 -10.215 -2.085 2.660 1.00 0.00 C ATOM 749 O GLN A 52 -10.665 -2.638 3.665 1.00 0.00 O ATOM 750 CB GLN A 52 -8.176 -3.271 1.827 1.00 0.00 C ATOM 751 CG GLN A 52 -7.768 -4.638 1.301 1.00 0.00 C ATOM 752 CD GLN A 52 -7.789 -5.706 2.376 1.00 0.00 C ATOM 753 OE1 GLN A 52 -8.835 -6.283 2.674 1.00 0.00 O ATOM 754 NE2 GLN A 52 -6.629 -5.976 2.965 1.00 0.00 N ATOM 0 H GLN A 52 -8.894 -1.585 0.059 1.00 0.00 H new ATOM 0 HA GLN A 52 -10.211 -3.819 1.409 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -7.519 -2.515 1.398 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -8.028 -3.247 2.907 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -8.440 -4.928 0.493 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -6.766 -4.575 0.876 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -5.786 -5.473 2.686 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -6.581 -6.686 3.696 1.00 0.00 H new ATOM 763 N VAL A 53 -10.207 -0.766 2.503 1.00 0.00 N ATOM 764 CA VAL A 53 -10.739 0.129 3.524 1.00 0.00 C ATOM 765 C VAL A 53 -12.252 0.269 3.398 1.00 0.00 C ATOM 766 O VAL A 53 -12.943 0.568 4.372 1.00 0.00 O ATOM 767 CB VAL A 53 -10.096 1.526 3.436 1.00 0.00 C ATOM 768 CG1 VAL A 53 -10.723 2.468 4.453 1.00 0.00 C ATOM 769 CG2 VAL A 53 -8.592 1.434 3.640 1.00 0.00 C ATOM 0 H VAL A 53 -9.838 -0.293 1.678 1.00 0.00 H new ATOM 0 HA VAL A 53 -10.497 -0.314 4.490 1.00 0.00 H new ATOM 0 HB VAL A 53 -10.281 1.929 2.440 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -10.256 3.450 4.376 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -11.791 2.558 4.256 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -10.572 2.072 5.457 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -8.154 2.430 3.575 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -8.383 1.010 4.622 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -8.159 0.796 2.870 1.00 0.00 H new