USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=10 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= -0.778 USER MOD Set 1.2: A 25 CYS SG : rot 153:sc= 0.722 USER MOD Set 1.3: A 41 CYS SG : rot 180:sc= 0.407 USER MOD Set 1.4: A 42 SER OG : rot 68:sc= 0.0201 USER MOD Set 1.5: A 45 CYS SG : rot 151:sc= 0.421 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 CYS SG : rot -140:sc= 0.00214 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 160:sc= 0.0359 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 HE2:sc= -2.2 K(o=-2.2,f=-5) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 237 N GLY A 18 10.032 9.269 9.642 1.00 0.00 N ATOM 238 CA GLY A 18 9.264 10.489 9.471 1.00 0.00 C ATOM 239 C GLY A 18 8.606 10.574 8.108 1.00 0.00 C ATOM 240 O GLY A 18 7.680 11.359 7.908 1.00 0.00 O ATOM 0 HA2 GLY A 18 8.498 10.544 10.245 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.919 11.349 9.609 1.00 0.00 H new ATOM 244 N GLU A 19 9.087 9.766 7.169 1.00 0.00 N ATOM 245 CA GLU A 19 8.541 9.757 5.817 1.00 0.00 C ATOM 246 C GLU A 19 7.446 8.703 5.680 1.00 0.00 C ATOM 247 O GLU A 19 7.339 7.774 6.482 1.00 0.00 O ATOM 248 CB GLU A 19 9.650 9.491 4.797 1.00 0.00 C ATOM 249 CG GLU A 19 10.300 10.755 4.261 1.00 0.00 C ATOM 250 CD GLU A 19 10.566 11.780 5.347 1.00 0.00 C ATOM 251 OE1 GLU A 19 11.433 11.521 6.208 1.00 0.00 O ATOM 252 OE2 GLU A 19 9.906 12.840 5.336 1.00 0.00 O ATOM 0 H GLU A 19 9.853 9.110 7.319 1.00 0.00 H new ATOM 0 HA GLU A 19 8.105 10.737 5.622 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.415 8.867 5.259 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.237 8.923 3.963 1.00 0.00 H new ATOM 0 HG2 GLU A 19 11.239 10.497 3.772 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.656 11.196 3.500 1.00 0.00 H new ATOM 259 N PRO A 20 6.611 8.849 4.641 1.00 0.00 N ATOM 260 CA PRO A 20 5.509 7.920 4.374 1.00 0.00 C ATOM 261 C PRO A 20 6.002 6.553 3.911 1.00 0.00 C ATOM 262 O PRO A 20 6.985 6.454 3.176 1.00 0.00 O ATOM 263 CB PRO A 20 4.725 8.612 3.256 1.00 0.00 C ATOM 264 CG PRO A 20 5.724 9.482 2.575 1.00 0.00 C ATOM 265 CD PRO A 20 6.679 9.932 3.646 1.00 0.00 C ATOM 0 HA PRO A 20 4.918 7.721 5.268 1.00 0.00 H new ATOM 0 HB2 PRO A 20 4.296 7.886 2.565 1.00 0.00 H new ATOM 0 HB3 PRO A 20 3.898 9.198 3.657 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.247 8.935 1.790 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.239 10.335 2.100 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.689 10.057 3.257 1.00 0.00 H new ATOM 0 HD3 PRO A 20 6.381 10.890 4.073 1.00 0.00 H new ATOM 273 N ILE A 21 5.314 5.503 4.345 1.00 0.00 N ATOM 274 CA ILE A 21 5.682 4.142 3.974 1.00 0.00 C ATOM 275 C ILE A 21 4.460 3.345 3.528 1.00 0.00 C ATOM 276 O ILE A 21 3.360 3.532 4.047 1.00 0.00 O ATOM 277 CB ILE A 21 6.364 3.405 5.141 1.00 0.00 C ATOM 278 CG1 ILE A 21 7.634 4.144 5.567 1.00 0.00 C ATOM 279 CG2 ILE A 21 6.686 1.972 4.746 1.00 0.00 C ATOM 280 CD1 ILE A 21 7.969 3.976 7.032 1.00 0.00 C ATOM 0 H ILE A 21 4.498 5.568 4.954 1.00 0.00 H new ATOM 0 HA ILE A 21 6.385 4.220 3.145 1.00 0.00 H new ATOM 0 HB ILE A 21 5.678 3.383 5.988 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.471 3.786 4.968 1.00 0.00 H new ATOM 0 HG13 ILE A 21 7.517 5.206 5.349 1.00 0.00 H new ATOM 0 HG21 ILE A 21 7.168 1.464 5.581 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.765 1.450 4.487 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.357 1.973 3.887 1.00 0.00 H new ATOM 0 HD11 ILE A 21 8.881 4.527 7.262 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.150 4.361 7.639 1.00 0.00 H new ATOM 0 HD13 ILE A 21 8.118 2.919 7.252 1.00 0.00 H new ATOM 292 N CYS A 22 4.663 2.454 2.563 1.00 0.00 N ATOM 293 CA CYS A 22 3.579 1.626 2.047 1.00 0.00 C ATOM 294 C CYS A 22 2.808 0.967 3.187 1.00 0.00 C ATOM 295 O CYS A 22 3.396 0.508 4.166 1.00 0.00 O ATOM 296 CB CYS A 22 4.133 0.555 1.105 1.00 0.00 C ATOM 297 SG CYS A 22 3.010 0.114 -0.260 1.00 0.00 S ATOM 0 H CYS A 22 5.568 2.287 2.123 1.00 0.00 H new ATOM 0 HA CYS A 22 2.895 2.269 1.494 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.076 0.907 0.686 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.356 -0.342 1.683 1.00 0.00 H new ATOM 0 HG CYS A 22 3.344 -1.047 -0.739 1.00 0.00 H new ATOM 302 N VAL A 23 1.486 0.925 3.053 1.00 0.00 N ATOM 303 CA VAL A 23 0.633 0.322 4.070 1.00 0.00 C ATOM 304 C VAL A 23 0.356 -1.143 3.756 1.00 0.00 C ATOM 305 O VAL A 23 -0.317 -1.836 4.519 1.00 0.00 O ATOM 306 CB VAL A 23 -0.707 1.072 4.195 1.00 0.00 C ATOM 307 CG1 VAL A 23 -0.493 2.452 4.797 1.00 0.00 C ATOM 308 CG2 VAL A 23 -1.389 1.172 2.839 1.00 0.00 C ATOM 0 H VAL A 23 0.983 1.302 2.250 1.00 0.00 H new ATOM 0 HA VAL A 23 1.170 0.392 5.016 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.358 0.508 4.863 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.451 2.966 4.877 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.051 2.352 5.788 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.176 3.028 4.158 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.334 1.705 2.945 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.744 1.712 2.146 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.578 0.171 2.452 1.00 0.00 H new ATOM 318 N VAL A 24 0.880 -1.611 2.627 1.00 0.00 N ATOM 319 CA VAL A 24 0.690 -2.995 2.212 1.00 0.00 C ATOM 320 C VAL A 24 2.027 -3.717 2.078 1.00 0.00 C ATOM 321 O VAL A 24 2.110 -4.932 2.258 1.00 0.00 O ATOM 322 CB VAL A 24 -0.064 -3.081 0.872 1.00 0.00 C ATOM 323 CG1 VAL A 24 -1.497 -2.597 1.034 1.00 0.00 C ATOM 324 CG2 VAL A 24 0.661 -2.281 -0.199 1.00 0.00 C ATOM 0 H VAL A 24 1.440 -1.051 1.984 1.00 0.00 H new ATOM 0 HA VAL A 24 0.095 -3.479 2.987 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.092 -4.124 0.556 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.014 -2.665 0.077 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.010 -3.218 1.769 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.495 -1.561 1.373 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.114 -2.353 -1.139 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.722 -1.236 0.106 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.667 -2.680 -0.333 1.00 0.00 H new ATOM 334 N CYS A 25 3.072 -2.960 1.761 1.00 0.00 N ATOM 335 CA CYS A 25 4.406 -3.525 1.602 1.00 0.00 C ATOM 336 C CYS A 25 5.218 -3.373 2.885 1.00 0.00 C ATOM 337 O CYS A 25 5.354 -4.318 3.661 1.00 0.00 O ATOM 338 CB CYS A 25 5.135 -2.847 0.440 1.00 0.00 C ATOM 339 SG CYS A 25 4.373 -3.138 -1.188 1.00 0.00 S ATOM 0 H CYS A 25 3.020 -1.953 1.609 1.00 0.00 H new ATOM 0 HA CYS A 25 4.300 -4.588 1.384 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.172 -1.773 0.625 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.165 -3.202 0.415 1.00 0.00 H new ATOM 0 HG CYS A 25 4.640 -2.140 -1.977 1.00 0.00 H new ATOM 344 N GLY A 26 5.755 -2.176 3.101 1.00 0.00 N ATOM 345 CA GLY A 26 6.546 -1.921 4.290 1.00 0.00 C ATOM 346 C GLY A 26 7.937 -1.415 3.964 1.00 0.00 C ATOM 347 O GLY A 26 8.930 -1.948 4.458 1.00 0.00 O ATOM 0 H GLY A 26 5.656 -1.378 2.473 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.033 -1.189 4.913 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.624 -2.838 4.874 1.00 0.00 H new ATOM 351 N ARG A 27 8.008 -0.384 3.129 1.00 0.00 N ATOM 352 CA ARG A 27 9.288 0.193 2.735 1.00 0.00 C ATOM 353 C ARG A 27 9.195 1.713 2.645 1.00 0.00 C ATOM 354 O ARG A 27 9.723 2.429 3.497 1.00 0.00 O ATOM 355 CB ARG A 27 9.738 -0.381 1.390 1.00 0.00 C ATOM 356 CG ARG A 27 9.891 -1.894 1.394 1.00 0.00 C ATOM 357 CD ARG A 27 11.187 -2.321 2.065 1.00 0.00 C ATOM 358 NE ARG A 27 11.113 -3.686 2.579 1.00 0.00 N ATOM 359 CZ ARG A 27 11.221 -4.766 1.814 1.00 0.00 C ATOM 360 NH1 ARG A 27 11.408 -4.642 0.508 1.00 0.00 N ATOM 361 NH2 ARG A 27 11.143 -5.975 2.356 1.00 0.00 N ATOM 0 H ARG A 27 7.195 0.069 2.712 1.00 0.00 H new ATOM 0 HA ARG A 27 10.024 -0.064 3.497 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.015 -0.099 0.624 1.00 0.00 H new ATOM 0 HB3 ARG A 27 10.690 0.071 1.112 1.00 0.00 H new ATOM 0 HG2 ARG A 27 9.045 -2.345 1.913 1.00 0.00 H new ATOM 0 HG3 ARG A 27 9.871 -2.266 0.369 1.00 0.00 H new ATOM 0 HD2 ARG A 27 12.007 -2.247 1.351 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.414 -1.637 2.883 1.00 0.00 H new ATOM 0 HE ARG A 27 10.971 -3.817 3.580 1.00 0.00 H new ATOM 0 HH11 ARG A 27 11.469 -3.715 0.087 1.00 0.00 H new ATOM 0 HH12 ARG A 27 11.491 -5.474 -0.077 1.00 0.00 H new ATOM 0 HH21 ARG A 27 11.000 -6.075 3.361 1.00 0.00 H new ATOM 0 HH22 ARG A 27 11.226 -6.804 1.768 1.00 0.00 H new ATOM 375 N TYR A 28 8.521 2.199 1.609 1.00 0.00 N ATOM 376 CA TYR A 28 8.361 3.634 1.406 1.00 0.00 C ATOM 377 C TYR A 28 7.111 3.932 0.584 1.00 0.00 C ATOM 378 O TYR A 28 6.713 3.141 -0.270 1.00 0.00 O ATOM 379 CB TYR A 28 9.594 4.213 0.709 1.00 0.00 C ATOM 380 CG TYR A 28 9.437 5.661 0.304 1.00 0.00 C ATOM 381 CD1 TYR A 28 9.197 6.646 1.254 1.00 0.00 C ATOM 382 CD2 TYR A 28 9.530 6.044 -1.028 1.00 0.00 C ATOM 383 CE1 TYR A 28 9.052 7.970 0.888 1.00 0.00 C ATOM 384 CE2 TYR A 28 9.388 7.366 -1.403 1.00 0.00 C ATOM 385 CZ TYR A 28 9.148 8.325 -0.441 1.00 0.00 C ATOM 386 OH TYR A 28 9.006 9.644 -0.809 1.00 0.00 O ATOM 0 H TYR A 28 8.076 1.620 0.896 1.00 0.00 H new ATOM 0 HA TYR A 28 8.251 4.103 2.384 1.00 0.00 H new ATOM 0 HB2 TYR A 28 10.453 4.122 1.374 1.00 0.00 H new ATOM 0 HB3 TYR A 28 9.812 3.618 -0.178 1.00 0.00 H new ATOM 0 HD1 TYR A 28 9.123 6.372 2.296 1.00 0.00 H new ATOM 0 HD2 TYR A 28 9.717 5.295 -1.784 1.00 0.00 H new ATOM 0 HE1 TYR A 28 8.864 8.723 1.639 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.464 7.647 -2.443 1.00 0.00 H new ATOM 0 HH TYR A 28 9.102 9.725 -1.781 1.00 0.00 H new ATOM 396 N GLY A 29 6.497 5.082 0.848 1.00 0.00 N ATOM 397 CA GLY A 29 5.299 5.466 0.125 1.00 0.00 C ATOM 398 C GLY A 29 5.492 6.731 -0.687 1.00 0.00 C ATOM 399 O GLY A 29 4.990 7.793 -0.320 1.00 0.00 O ATOM 0 H GLY A 29 6.808 5.754 1.549 1.00 0.00 H new ATOM 0 HA2 GLY A 29 5.003 4.654 -0.539 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.483 5.613 0.832 1.00 0.00 H new ATOM 403 N GLU A 30 6.223 6.618 -1.791 1.00 0.00 N ATOM 404 CA GLU A 30 6.483 7.764 -2.655 1.00 0.00 C ATOM 405 C GLU A 30 5.178 8.406 -3.115 1.00 0.00 C ATOM 406 O GLU A 30 5.139 9.592 -3.445 1.00 0.00 O ATOM 407 CB GLU A 30 7.311 7.338 -3.869 1.00 0.00 C ATOM 408 CG GLU A 30 7.959 8.501 -4.602 1.00 0.00 C ATOM 409 CD GLU A 30 9.286 8.126 -5.233 1.00 0.00 C ATOM 410 OE1 GLU A 30 10.004 7.287 -4.651 1.00 0.00 O ATOM 411 OE2 GLU A 30 9.605 8.671 -6.310 1.00 0.00 O ATOM 0 H GLU A 30 6.645 5.746 -2.108 1.00 0.00 H new ATOM 0 HA GLU A 30 7.046 8.499 -2.080 1.00 0.00 H new ATOM 0 HB2 GLU A 30 8.088 6.646 -3.544 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.670 6.794 -4.563 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.281 8.860 -5.376 1.00 0.00 H new ATOM 0 HG3 GLU A 30 8.112 9.325 -3.905 1.00 0.00 H new ATOM 418 N TYR A 31 4.111 7.615 -3.134 1.00 0.00 N ATOM 419 CA TYR A 31 2.804 8.104 -3.557 1.00 0.00 C ATOM 420 C TYR A 31 1.838 8.165 -2.377 1.00 0.00 C ATOM 421 O TYR A 31 1.806 7.263 -1.540 1.00 0.00 O ATOM 422 CB TYR A 31 2.230 7.206 -4.654 1.00 0.00 C ATOM 423 CG TYR A 31 3.021 7.245 -5.943 1.00 0.00 C ATOM 424 CD1 TYR A 31 3.516 8.444 -6.441 1.00 0.00 C ATOM 425 CD2 TYR A 31 3.271 6.083 -6.662 1.00 0.00 C ATOM 426 CE1 TYR A 31 4.238 8.484 -7.618 1.00 0.00 C ATOM 427 CE2 TYR A 31 3.993 6.114 -7.839 1.00 0.00 C ATOM 428 CZ TYR A 31 4.474 7.316 -8.313 1.00 0.00 C ATOM 429 OH TYR A 31 5.193 7.351 -9.486 1.00 0.00 O ATOM 0 H TYR A 31 4.125 6.632 -2.861 1.00 0.00 H new ATOM 0 HA TYR A 31 2.932 9.112 -3.952 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.194 6.179 -4.290 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.203 7.507 -4.858 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.333 9.360 -5.899 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.895 5.140 -6.295 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.616 9.424 -7.992 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.180 5.201 -8.385 1.00 0.00 H new ATOM 0 HH TYR A 31 5.270 6.444 -9.849 1.00 0.00 H new ATOM 439 N ILE A 32 1.053 9.235 -2.319 1.00 0.00 N ATOM 440 CA ILE A 32 0.085 9.414 -1.244 1.00 0.00 C ATOM 441 C ILE A 32 -1.294 9.757 -1.798 1.00 0.00 C ATOM 442 O ILE A 32 -1.437 10.664 -2.618 1.00 0.00 O ATOM 443 CB ILE A 32 0.524 10.523 -0.270 1.00 0.00 C ATOM 444 CG1 ILE A 32 1.817 10.123 0.444 1.00 0.00 C ATOM 445 CG2 ILE A 32 -0.578 10.809 0.739 1.00 0.00 C ATOM 446 CD1 ILE A 32 3.065 10.661 -0.219 1.00 0.00 C ATOM 0 H ILE A 32 1.068 9.991 -3.004 1.00 0.00 H new ATOM 0 HA ILE A 32 0.033 8.468 -0.705 1.00 0.00 H new ATOM 0 HB ILE A 32 0.713 11.433 -0.840 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.779 10.480 1.473 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.878 9.036 0.486 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.252 11.595 1.420 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.477 11.133 0.214 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.796 9.904 1.306 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.943 10.338 0.341 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.127 10.283 -1.240 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.027 11.750 -0.237 1.00 0.00 H new ATOM 458 N CYS A 33 -2.306 9.026 -1.343 1.00 0.00 N ATOM 459 CA CYS A 33 -3.675 9.252 -1.792 1.00 0.00 C ATOM 460 C CYS A 33 -4.213 10.573 -1.252 1.00 0.00 C ATOM 461 O CYS A 33 -3.493 11.327 -0.596 1.00 0.00 O ATOM 462 CB CYS A 33 -4.577 8.100 -1.347 1.00 0.00 C ATOM 463 SG CYS A 33 -5.730 7.531 -2.618 1.00 0.00 S ATOM 0 H CYS A 33 -2.204 8.272 -0.664 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.671 9.300 -2.881 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.952 7.262 -1.037 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.145 8.415 -0.471 1.00 0.00 H new ATOM 0 HG CYS A 33 -6.881 7.268 -2.073 1.00 0.00 H new ATOM 469 N ASP A 34 -5.482 10.848 -1.533 1.00 0.00 N ATOM 470 CA ASP A 34 -6.116 12.079 -1.076 1.00 0.00 C ATOM 471 C ASP A 34 -7.202 11.781 -0.046 1.00 0.00 C ATOM 472 O ASP A 34 -7.132 12.237 1.096 1.00 0.00 O ATOM 473 CB ASP A 34 -6.715 12.840 -2.260 1.00 0.00 C ATOM 474 CG ASP A 34 -6.051 14.185 -2.480 1.00 0.00 C ATOM 475 OD1 ASP A 34 -4.813 14.267 -2.333 1.00 0.00 O ATOM 476 OD2 ASP A 34 -6.768 15.155 -2.799 1.00 0.00 O ATOM 0 H ASP A 34 -6.092 10.235 -2.075 1.00 0.00 H new ATOM 0 HA ASP A 34 -5.353 12.698 -0.605 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.616 12.237 -3.163 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.782 12.988 -2.091 1.00 0.00 H new ATOM 481 N LYS A 35 -8.205 11.014 -0.457 1.00 0.00 N ATOM 482 CA LYS A 35 -9.306 10.654 0.429 1.00 0.00 C ATOM 483 C LYS A 35 -8.787 9.996 1.703 1.00 0.00 C ATOM 484 O LYS A 35 -9.106 10.428 2.812 1.00 0.00 O ATOM 485 CB LYS A 35 -10.276 9.710 -0.287 1.00 0.00 C ATOM 486 CG LYS A 35 -10.985 10.347 -1.469 1.00 0.00 C ATOM 487 CD LYS A 35 -11.335 9.318 -2.530 1.00 0.00 C ATOM 488 CE LYS A 35 -11.390 9.942 -3.916 1.00 0.00 C ATOM 489 NZ LYS A 35 -10.641 9.135 -4.918 1.00 0.00 N ATOM 0 H LYS A 35 -8.279 10.629 -1.399 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.833 11.568 0.702 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.728 8.833 -0.632 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -11.021 9.359 0.427 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -11.894 10.841 -1.126 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -10.348 11.117 -1.904 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -10.595 8.517 -2.520 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -12.298 8.865 -2.295 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.429 10.037 -4.230 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -10.975 10.949 -3.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -10.703 9.594 -5.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -9.644 9.065 -4.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -11.053 8.182 -4.974 1.00 0.00 H new ATOM 503 N THR A 36 -7.983 8.950 1.539 1.00 0.00 N ATOM 504 CA THR A 36 -7.419 8.234 2.676 1.00 0.00 C ATOM 505 C THR A 36 -6.097 8.852 3.115 1.00 0.00 C ATOM 506 O THR A 36 -5.695 8.726 4.271 1.00 0.00 O ATOM 507 CB THR A 36 -7.193 6.746 2.346 1.00 0.00 C ATOM 508 OG1 THR A 36 -6.897 6.593 0.953 1.00 0.00 O ATOM 509 CG2 THR A 36 -8.419 5.920 2.704 1.00 0.00 C ATOM 0 H THR A 36 -7.708 8.580 0.629 1.00 0.00 H new ATOM 0 HA THR A 36 -8.141 8.313 3.489 1.00 0.00 H new ATOM 0 HB THR A 36 -6.350 6.389 2.937 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.450 5.734 0.806 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.236 4.873 2.462 1.00 0.00 H new ATOM 0 HG22 THR A 36 -8.623 6.016 3.770 1.00 0.00 H new ATOM 0 HG23 THR A 36 -9.278 6.279 2.136 1.00 0.00 H new ATOM 517 N ASP A 37 -5.425 9.522 2.185 1.00 0.00 N ATOM 518 CA ASP A 37 -4.148 10.162 2.476 1.00 0.00 C ATOM 519 C ASP A 37 -3.102 9.128 2.881 1.00 0.00 C ATOM 520 O ASP A 37 -2.071 9.469 3.460 1.00 0.00 O ATOM 521 CB ASP A 37 -4.315 11.199 3.588 1.00 0.00 C ATOM 522 CG ASP A 37 -5.544 12.065 3.393 1.00 0.00 C ATOM 523 OD1 ASP A 37 -6.647 11.626 3.780 1.00 0.00 O ATOM 524 OD2 ASP A 37 -5.403 13.182 2.853 1.00 0.00 O ATOM 0 H ASP A 37 -5.744 9.636 1.223 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.806 10.663 1.571 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.382 10.689 4.549 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.429 11.833 3.625 1.00 0.00 H new ATOM 529 N GLU A 38 -3.375 7.865 2.572 1.00 0.00 N ATOM 530 CA GLU A 38 -2.458 6.782 2.905 1.00 0.00 C ATOM 531 C GLU A 38 -1.138 6.936 2.155 1.00 0.00 C ATOM 532 O GLU A 38 -0.878 7.972 1.542 1.00 0.00 O ATOM 533 CB GLU A 38 -3.089 5.428 2.574 1.00 0.00 C ATOM 534 CG GLU A 38 -3.053 4.441 3.728 1.00 0.00 C ATOM 535 CD GLU A 38 -4.016 4.807 4.840 1.00 0.00 C ATOM 536 OE1 GLU A 38 -4.614 5.901 4.772 1.00 0.00 O ATOM 537 OE2 GLU A 38 -4.173 3.998 5.779 1.00 0.00 O ATOM 0 H GLU A 38 -4.224 7.566 2.092 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.256 6.829 3.975 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.125 5.584 2.272 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.570 4.994 1.720 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.295 3.445 3.357 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.041 4.395 4.130 1.00 0.00 H new ATOM 544 N ASP A 39 -0.309 5.900 2.209 1.00 0.00 N ATOM 545 CA ASP A 39 0.984 5.919 1.535 1.00 0.00 C ATOM 546 C ASP A 39 1.234 4.605 0.801 1.00 0.00 C ATOM 547 O ASP A 39 1.001 3.525 1.343 1.00 0.00 O ATOM 548 CB ASP A 39 2.106 6.175 2.543 1.00 0.00 C ATOM 549 CG ASP A 39 1.857 7.413 3.383 1.00 0.00 C ATOM 550 OD1 ASP A 39 1.364 8.417 2.828 1.00 0.00 O ATOM 551 OD2 ASP A 39 2.157 7.378 4.595 1.00 0.00 O ATOM 0 H ASP A 39 -0.509 5.036 2.713 1.00 0.00 H new ATOM 0 HA ASP A 39 0.972 6.727 0.803 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.207 5.309 3.198 1.00 0.00 H new ATOM 0 HB3 ASP A 39 3.051 6.284 2.011 1.00 0.00 H new ATOM 556 N VAL A 40 1.709 4.706 -0.437 1.00 0.00 N ATOM 557 CA VAL A 40 1.990 3.526 -1.246 1.00 0.00 C ATOM 558 C VAL A 40 3.220 3.740 -2.121 1.00 0.00 C ATOM 559 O VAL A 40 3.638 4.874 -2.357 1.00 0.00 O ATOM 560 CB VAL A 40 0.792 3.162 -2.143 1.00 0.00 C ATOM 561 CG1 VAL A 40 -0.309 2.506 -1.324 1.00 0.00 C ATOM 562 CG2 VAL A 40 0.270 4.397 -2.862 1.00 0.00 C ATOM 0 H VAL A 40 1.907 5.593 -0.901 1.00 0.00 H new ATOM 0 HA VAL A 40 2.178 2.705 -0.554 1.00 0.00 H new ATOM 0 HB VAL A 40 1.127 2.447 -2.894 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.147 2.256 -1.975 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.075 1.597 -0.861 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.645 3.194 -0.548 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.576 4.121 -3.491 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -0.049 5.137 -2.128 1.00 0.00 H new ATOM 0 HG23 VAL A 40 1.061 4.819 -3.482 1.00 0.00 H new ATOM 572 N CYS A 41 3.796 2.643 -2.601 1.00 0.00 N ATOM 573 CA CYS A 41 4.979 2.709 -3.450 1.00 0.00 C ATOM 574 C CYS A 41 4.595 2.618 -4.925 1.00 0.00 C ATOM 575 O CYS A 41 5.187 3.286 -5.773 1.00 0.00 O ATOM 576 CB CYS A 41 5.951 1.582 -3.095 1.00 0.00 C ATOM 577 SG CYS A 41 5.282 -0.091 -3.366 1.00 0.00 S ATOM 0 H CYS A 41 3.462 1.697 -2.416 1.00 0.00 H new ATOM 0 HA CYS A 41 5.467 3.668 -3.277 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.858 1.699 -3.688 1.00 0.00 H new ATOM 0 HB3 CYS A 41 6.239 1.681 -2.048 1.00 0.00 H new ATOM 0 HG CYS A 41 6.178 -0.975 -3.039 1.00 0.00 H new ATOM 582 N SER A 42 3.600 1.788 -5.222 1.00 0.00 N ATOM 583 CA SER A 42 3.140 1.608 -6.593 1.00 0.00 C ATOM 584 C SER A 42 1.657 1.945 -6.717 1.00 0.00 C ATOM 585 O SER A 42 1.026 2.385 -5.755 1.00 0.00 O ATOM 586 CB SER A 42 3.387 0.169 -7.052 1.00 0.00 C ATOM 587 OG SER A 42 4.768 -0.147 -7.019 1.00 0.00 O ATOM 0 H SER A 42 3.098 1.230 -4.532 1.00 0.00 H new ATOM 0 HA SER A 42 3.704 2.288 -7.231 1.00 0.00 H new ATOM 0 HB2 SER A 42 2.838 -0.520 -6.410 1.00 0.00 H new ATOM 0 HB3 SER A 42 3.004 0.036 -8.064 1.00 0.00 H new ATOM 0 HG SER A 42 5.076 -0.172 -6.089 1.00 0.00 H new ATOM 593 N LEU A 43 1.107 1.736 -7.908 1.00 0.00 N ATOM 594 CA LEU A 43 -0.302 2.017 -8.160 1.00 0.00 C ATOM 595 C LEU A 43 -1.182 0.866 -7.683 1.00 0.00 C ATOM 596 O LEU A 43 -2.313 1.076 -7.247 1.00 0.00 O ATOM 597 CB LEU A 43 -0.534 2.267 -9.651 1.00 0.00 C ATOM 598 CG LEU A 43 -0.300 3.698 -10.137 1.00 0.00 C ATOM 599 CD1 LEU A 43 -0.572 3.806 -11.629 1.00 0.00 C ATOM 600 CD2 LEU A 43 -1.173 4.674 -9.361 1.00 0.00 C ATOM 0 H LEU A 43 1.615 1.373 -8.714 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.573 2.913 -7.601 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.119 1.602 -10.216 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.560 1.987 -9.890 1.00 0.00 H new ATOM 0 HG LEU A 43 0.744 3.956 -9.960 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.400 4.831 -11.957 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.096 3.135 -12.170 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.607 3.529 -11.831 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.993 5.687 -9.720 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.223 4.418 -9.506 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.929 4.616 -8.300 1.00 0.00 H new ATOM 612 N GLU A 44 -0.652 -0.351 -7.766 1.00 0.00 N ATOM 613 CA GLU A 44 -1.389 -1.535 -7.342 1.00 0.00 C ATOM 614 C GLU A 44 -1.652 -1.502 -5.839 1.00 0.00 C ATOM 615 O GLU A 44 -2.684 -1.979 -5.367 1.00 0.00 O ATOM 616 CB GLU A 44 -0.615 -2.803 -7.707 1.00 0.00 C ATOM 617 CG GLU A 44 -1.310 -4.085 -7.281 1.00 0.00 C ATOM 618 CD GLU A 44 -0.528 -5.327 -7.661 1.00 0.00 C ATOM 619 OE1 GLU A 44 -0.704 -5.813 -8.799 1.00 0.00 O ATOM 620 OE2 GLU A 44 0.258 -5.814 -6.823 1.00 0.00 O ATOM 0 H GLU A 44 0.284 -0.542 -8.123 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.347 -1.541 -7.862 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.459 -2.825 -8.786 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.371 -2.763 -7.243 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.460 -4.071 -6.201 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -2.298 -4.128 -7.740 1.00 0.00 H new ATOM 627 N CYS A 45 -0.710 -0.936 -5.092 1.00 0.00 N ATOM 628 CA CYS A 45 -0.837 -0.841 -3.642 1.00 0.00 C ATOM 629 C CYS A 45 -1.950 0.130 -3.257 1.00 0.00 C ATOM 630 O CYS A 45 -2.649 -0.072 -2.264 1.00 0.00 O ATOM 631 CB CYS A 45 0.486 -0.389 -3.022 1.00 0.00 C ATOM 632 SG CYS A 45 1.872 -1.537 -3.307 1.00 0.00 S ATOM 0 H CYS A 45 0.150 -0.536 -5.467 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.091 -1.829 -3.258 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.749 0.589 -3.426 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.347 -0.263 -1.948 1.00 0.00 H new ATOM 0 HG CYS A 45 2.990 -0.873 -3.321 1.00 0.00 H new ATOM 637 N LYS A 46 -2.108 1.185 -4.049 1.00 0.00 N ATOM 638 CA LYS A 46 -3.136 2.187 -3.794 1.00 0.00 C ATOM 639 C LYS A 46 -4.515 1.541 -3.705 1.00 0.00 C ATOM 640 O LYS A 46 -5.143 1.540 -2.647 1.00 0.00 O ATOM 641 CB LYS A 46 -3.128 3.248 -4.896 1.00 0.00 C ATOM 642 CG LYS A 46 -4.339 4.165 -4.867 1.00 0.00 C ATOM 643 CD LYS A 46 -4.072 5.465 -5.606 1.00 0.00 C ATOM 644 CE LYS A 46 -4.985 5.619 -6.812 1.00 0.00 C ATOM 645 NZ LYS A 46 -4.331 6.384 -7.909 1.00 0.00 N ATOM 0 H LYS A 46 -1.537 1.368 -4.874 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.915 2.663 -2.839 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.224 3.850 -4.802 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.081 2.752 -5.866 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.192 3.657 -5.318 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.608 4.382 -3.833 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.218 6.306 -4.928 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.032 5.493 -5.930 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.272 4.633 -7.178 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.901 6.127 -6.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.986 6.467 -8.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.079 7.334 -7.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.470 5.886 -8.214 1.00 0.00 H new ATOM 659 N ALA A 47 -4.980 0.992 -4.823 1.00 0.00 N ATOM 660 CA ALA A 47 -6.283 0.341 -4.869 1.00 0.00 C ATOM 661 C ALA A 47 -6.338 -0.846 -3.913 1.00 0.00 C ATOM 662 O ALA A 47 -7.396 -1.176 -3.377 1.00 0.00 O ATOM 663 CB ALA A 47 -6.598 -0.108 -6.289 1.00 0.00 C ATOM 0 H ALA A 47 -4.473 0.985 -5.708 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.035 1.064 -4.552 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.574 -0.593 -6.309 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.609 0.758 -6.950 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.836 -0.812 -6.626 1.00 0.00 H new ATOM 669 N LYS A 48 -5.192 -1.485 -3.704 1.00 0.00 N ATOM 670 CA LYS A 48 -5.108 -2.635 -2.812 1.00 0.00 C ATOM 671 C LYS A 48 -5.512 -2.253 -1.392 1.00 0.00 C ATOM 672 O LYS A 48 -6.018 -3.082 -0.635 1.00 0.00 O ATOM 673 CB LYS A 48 -3.688 -3.206 -2.814 1.00 0.00 C ATOM 674 CG LYS A 48 -3.518 -4.409 -3.726 1.00 0.00 C ATOM 675 CD LYS A 48 -2.246 -5.176 -3.405 1.00 0.00 C ATOM 676 CE LYS A 48 -2.455 -6.142 -2.248 1.00 0.00 C ATOM 677 NZ LYS A 48 -1.733 -7.427 -2.461 1.00 0.00 N ATOM 0 H LYS A 48 -4.308 -1.225 -4.141 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.799 -3.396 -3.175 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -2.992 -2.426 -3.122 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.418 -3.490 -1.797 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.379 -5.070 -3.622 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.493 -4.079 -4.765 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.920 -5.728 -4.287 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.450 -4.475 -3.156 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.110 -5.681 -1.323 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.520 -6.340 -2.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.901 -8.058 -1.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.080 -7.880 -3.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.714 -7.242 -2.550 1.00 0.00 H new ATOM 691 N HIS A 49 -5.285 -0.992 -1.036 1.00 0.00 N ATOM 692 CA HIS A 49 -5.627 -0.499 0.293 1.00 0.00 C ATOM 693 C HIS A 49 -7.013 0.138 0.297 1.00 0.00 C ATOM 694 O HIS A 49 -7.772 -0.005 1.257 1.00 0.00 O ATOM 695 CB HIS A 49 -4.586 0.515 0.768 1.00 0.00 C ATOM 696 CG HIS A 49 -4.998 1.265 1.997 1.00 0.00 C ATOM 697 ND1 HIS A 49 -4.959 0.717 3.262 1.00 0.00 N ATOM 698 CD2 HIS A 49 -5.457 2.529 2.150 1.00 0.00 C ATOM 699 CE1 HIS A 49 -5.378 1.611 4.140 1.00 0.00 C ATOM 700 NE2 HIS A 49 -5.686 2.719 3.491 1.00 0.00 N ATOM 0 H HIS A 49 -4.866 -0.293 -1.650 1.00 0.00 H new ATOM 0 HA HIS A 49 -5.635 -1.348 0.977 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -3.649 -0.005 0.967 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -4.392 1.227 -0.034 1.00 0.00 H new ATOM 0 HD1 HIS A 49 -4.654 -0.231 3.485 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -5.614 3.253 1.364 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -5.455 1.461 5.207 1.00 0.00 H new ATOM 708 N LEU A 50 -7.338 0.842 -0.782 1.00 0.00 N ATOM 709 CA LEU A 50 -8.633 1.502 -0.904 1.00 0.00 C ATOM 710 C LEU A 50 -9.769 0.485 -0.855 1.00 0.00 C ATOM 711 O LEU A 50 -10.683 0.598 -0.036 1.00 0.00 O ATOM 712 CB LEU A 50 -8.702 2.298 -2.208 1.00 0.00 C ATOM 713 CG LEU A 50 -7.765 3.502 -2.310 1.00 0.00 C ATOM 714 CD1 LEU A 50 -8.012 4.262 -3.604 1.00 0.00 C ATOM 715 CD2 LEU A 50 -7.943 4.419 -1.108 1.00 0.00 C ATOM 0 H LEU A 50 -6.722 0.970 -1.585 1.00 0.00 H new ATOM 0 HA LEU A 50 -8.745 2.186 -0.062 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -8.484 1.622 -3.035 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -9.726 2.647 -2.343 1.00 0.00 H new ATOM 0 HG LEU A 50 -6.737 3.139 -2.316 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -7.336 5.115 -3.659 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -7.834 3.602 -4.453 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -9.043 4.614 -3.628 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -7.268 5.271 -1.197 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -8.973 4.774 -1.071 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -7.715 3.870 -0.194 1.00 0.00 H new ATOM 727 N LEU A 51 -9.706 -0.508 -1.735 1.00 0.00 N ATOM 728 CA LEU A 51 -10.728 -1.547 -1.791 1.00 0.00 C ATOM 729 C LEU A 51 -10.757 -2.353 -0.496 1.00 0.00 C ATOM 730 O LEU A 51 -11.717 -3.073 -0.224 1.00 0.00 O ATOM 731 CB LEU A 51 -10.473 -2.477 -2.978 1.00 0.00 C ATOM 732 CG LEU A 51 -9.834 -3.826 -2.649 1.00 0.00 C ATOM 733 CD1 LEU A 51 -9.795 -4.714 -3.883 1.00 0.00 C ATOM 734 CD2 LEU A 51 -8.433 -3.630 -2.087 1.00 0.00 C ATOM 0 H LEU A 51 -8.958 -0.616 -2.420 1.00 0.00 H new ATOM 0 HA LEU A 51 -11.696 -1.063 -1.918 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -11.423 -2.660 -3.481 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -9.831 -1.957 -3.689 1.00 0.00 H new ATOM 0 HG LEU A 51 -10.443 -4.319 -1.891 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -9.337 -5.670 -3.629 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -10.810 -4.882 -4.242 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.210 -4.227 -4.663 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -7.994 -4.601 -1.859 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -7.815 -3.116 -2.823 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.486 -3.033 -1.177 1.00 0.00 H new ATOM 746 N GLN A 52 -9.699 -2.225 0.298 1.00 0.00 N ATOM 747 CA GLN A 52 -9.604 -2.941 1.565 1.00 0.00 C ATOM 748 C GLN A 52 -10.193 -2.114 2.703 1.00 0.00 C ATOM 749 O GLN A 52 -10.637 -2.657 3.715 1.00 0.00 O ATOM 750 CB GLN A 52 -8.146 -3.287 1.872 1.00 0.00 C ATOM 751 CG GLN A 52 -7.726 -4.657 1.363 1.00 0.00 C ATOM 752 CD GLN A 52 -7.722 -5.709 2.455 1.00 0.00 C ATOM 753 OE1 GLN A 52 -8.776 -6.110 2.950 1.00 0.00 O ATOM 754 NE2 GLN A 52 -6.534 -6.162 2.836 1.00 0.00 N ATOM 0 H GLN A 52 -8.896 -1.633 0.087 1.00 0.00 H new ATOM 0 HA GLN A 52 -10.178 -3.864 1.476 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -7.500 -2.530 1.428 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -7.991 -3.246 2.950 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -8.403 -4.968 0.567 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -6.730 -4.588 0.926 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -5.686 -5.801 2.398 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -6.469 -6.871 3.567 1.00 0.00 H new ATOM 763 N VAL A 53 -10.194 -0.796 2.531 1.00 0.00 N ATOM 764 CA VAL A 53 -10.729 0.107 3.543 1.00 0.00 C ATOM 765 C VAL A 53 -12.246 0.211 3.440 1.00 0.00 C ATOM 766 O VAL A 53 -12.927 0.514 4.420 1.00 0.00 O ATOM 767 CB VAL A 53 -10.119 1.516 3.417 1.00 0.00 C ATOM 768 CG1 VAL A 53 -10.751 2.464 4.425 1.00 0.00 C ATOM 769 CG2 VAL A 53 -8.609 1.461 3.599 1.00 0.00 C ATOM 0 H VAL A 53 -9.830 -0.330 1.700 1.00 0.00 H new ATOM 0 HA VAL A 53 -10.462 -0.311 4.513 1.00 0.00 H new ATOM 0 HB VAL A 53 -10.328 1.895 2.417 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -10.307 3.454 4.321 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -11.824 2.526 4.243 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -10.575 2.092 5.434 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -8.195 2.465 3.507 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -8.376 1.061 4.586 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -8.174 0.817 2.835 1.00 0.00 H new