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= -0.611 USER MOD Set 1.2: A 25 CYS SG : rot 152:sc= 0.786 USER MOD Set 1.3: A 41 CYS SG : rot 180:sc= 0.477 USER MOD Set 1.4: A 42 SER OG : rot 67:sc= 0.314 USER MOD Set 1.5: A 45 CYS SG : rot 150:sc= 0.525 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= -0.103 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.594 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= -0.698 K(o=-0.7,f=-2!) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 237 N GLY A 18 10.670 9.790 8.847 1.00 0.00 N ATOM 238 CA GLY A 18 9.818 10.945 8.627 1.00 0.00 C ATOM 239 C GLY A 18 9.086 10.881 7.301 1.00 0.00 C ATOM 240 O GLY A 18 8.081 11.564 7.107 1.00 0.00 O ATOM 0 HA2 GLY A 18 9.092 11.016 9.437 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.423 11.851 8.661 1.00 0.00 H new ATOM 244 N GLU A 19 9.591 10.059 6.386 1.00 0.00 N ATOM 245 CA GLU A 19 8.978 9.912 5.071 1.00 0.00 C ATOM 246 C GLU A 19 7.850 8.885 5.109 1.00 0.00 C ATOM 247 O GLU A 19 7.769 8.046 6.006 1.00 0.00 O ATOM 248 CB GLU A 19 10.028 9.494 4.039 1.00 0.00 C ATOM 249 CG GLU A 19 10.740 10.667 3.387 1.00 0.00 C ATOM 250 CD GLU A 19 9.779 11.652 2.750 1.00 0.00 C ATOM 251 OE1 GLU A 19 9.338 12.587 3.450 1.00 0.00 O ATOM 252 OE2 GLU A 19 9.468 11.488 1.552 1.00 0.00 O ATOM 0 H GLU A 19 10.422 9.485 6.531 1.00 0.00 H new ATOM 0 HA GLU A 19 8.559 10.876 4.783 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.767 8.855 4.523 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.547 8.896 3.265 1.00 0.00 H new ATOM 0 HG2 GLU A 19 11.341 11.184 4.135 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.428 10.294 2.628 1.00 0.00 H new ATOM 259 N PRO A 20 6.956 8.952 4.111 1.00 0.00 N ATOM 260 CA PRO A 20 5.816 8.037 4.007 1.00 0.00 C ATOM 261 C PRO A 20 6.243 6.615 3.659 1.00 0.00 C ATOM 262 O PRO A 20 7.256 6.408 2.991 1.00 0.00 O ATOM 263 CB PRO A 20 4.982 8.637 2.873 1.00 0.00 C ATOM 264 CG PRO A 20 5.959 9.402 2.048 1.00 0.00 C ATOM 265 CD PRO A 20 6.990 9.927 3.008 1.00 0.00 C ATOM 0 HA PRO A 20 5.277 7.949 4.950 1.00 0.00 H new ATOM 0 HB2 PRO A 20 4.493 7.859 2.287 1.00 0.00 H new ATOM 0 HB3 PRO A 20 4.197 9.286 3.260 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.418 8.763 1.294 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.468 10.218 1.518 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.977 9.980 2.549 1.00 0.00 H new ATOM 0 HD3 PRO A 20 6.744 10.932 3.352 1.00 0.00 H new ATOM 273 N ILE A 21 5.465 5.640 4.116 1.00 0.00 N ATOM 274 CA ILE A 21 5.764 4.238 3.851 1.00 0.00 C ATOM 275 C ILE A 21 4.509 3.478 3.437 1.00 0.00 C ATOM 276 O ILE A 21 3.413 3.752 3.928 1.00 0.00 O ATOM 277 CB ILE A 21 6.384 3.552 5.083 1.00 0.00 C ATOM 278 CG1 ILE A 21 7.688 4.247 5.479 1.00 0.00 C ATOM 279 CG2 ILE A 21 6.628 2.077 4.800 1.00 0.00 C ATOM 280 CD1 ILE A 21 8.048 4.070 6.937 1.00 0.00 C ATOM 0 H ILE A 21 4.623 5.795 4.671 1.00 0.00 H new ATOM 0 HA ILE A 21 6.485 4.217 3.033 1.00 0.00 H new ATOM 0 HB ILE A 21 5.685 3.632 5.916 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.499 3.858 4.863 1.00 0.00 H new ATOM 0 HG13 ILE A 21 7.604 5.312 5.261 1.00 0.00 H new ATOM 0 HG21 ILE A 21 7.066 1.605 5.680 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.682 1.591 4.561 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.311 1.976 3.956 1.00 0.00 H new ATOM 0 HD11 ILE A 21 8.983 4.589 7.146 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.256 4.484 7.560 1.00 0.00 H new ATOM 0 HD13 ILE A 21 8.165 3.009 7.157 1.00 0.00 H new ATOM 292 N CYS A 22 4.676 2.519 2.532 1.00 0.00 N ATOM 293 CA CYS A 22 3.557 1.716 2.053 1.00 0.00 C ATOM 294 C CYS A 22 2.740 1.169 3.220 1.00 0.00 C ATOM 295 O CYS A 22 3.293 0.762 4.241 1.00 0.00 O ATOM 296 CB CYS A 22 4.065 0.562 1.186 1.00 0.00 C ATOM 297 SG CYS A 22 2.933 0.090 -0.161 1.00 0.00 S ATOM 0 H CYS A 22 5.576 2.279 2.116 1.00 0.00 H new ATOM 0 HA CYS A 22 2.913 2.358 1.452 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.027 0.841 0.757 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.239 -0.306 1.821 1.00 0.00 H new ATOM 0 HG CYS A 22 3.221 -1.110 -0.569 1.00 0.00 H new ATOM 302 N VAL A 23 1.420 1.163 3.060 1.00 0.00 N ATOM 303 CA VAL A 23 0.527 0.665 4.098 1.00 0.00 C ATOM 304 C VAL A 23 0.203 -0.809 3.885 1.00 0.00 C ATOM 305 O VAL A 23 -0.534 -1.414 4.664 1.00 0.00 O ATOM 306 CB VAL A 23 -0.788 1.467 4.139 1.00 0.00 C ATOM 307 CG1 VAL A 23 -0.553 2.847 4.734 1.00 0.00 C ATOM 308 CG2 VAL A 23 -1.390 1.573 2.747 1.00 0.00 C ATOM 0 H VAL A 23 0.946 1.498 2.221 1.00 0.00 H new ATOM 0 HA VAL A 23 1.048 0.786 5.048 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.496 0.939 4.777 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.493 3.399 4.755 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.169 2.745 5.749 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.172 3.387 4.125 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.318 2.142 2.794 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.688 2.079 2.084 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.596 0.574 2.363 1.00 0.00 H new ATOM 318 N VAL A 24 0.761 -1.384 2.824 1.00 0.00 N ATOM 319 CA VAL A 24 0.534 -2.789 2.508 1.00 0.00 C ATOM 320 C VAL A 24 1.850 -3.555 2.430 1.00 0.00 C ATOM 321 O VAL A 24 1.909 -4.743 2.749 1.00 0.00 O ATOM 322 CB VAL A 24 -0.220 -2.950 1.174 1.00 0.00 C ATOM 323 CG1 VAL A 24 -1.657 -2.471 1.312 1.00 0.00 C ATOM 324 CG2 VAL A 24 0.497 -2.197 0.063 1.00 0.00 C ATOM 0 H VAL A 24 1.374 -0.898 2.169 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.075 -3.199 3.313 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.238 -4.008 0.912 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.174 -2.592 0.360 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.164 -3.058 2.078 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.664 -1.419 1.597 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.049 -2.321 -0.872 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.548 -1.138 0.315 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.507 -2.592 -0.051 1.00 0.00 H new ATOM 334 N CYS A 25 2.904 -2.867 2.006 1.00 0.00 N ATOM 335 CA CYS A 25 4.221 -3.481 1.886 1.00 0.00 C ATOM 336 C CYS A 25 5.030 -3.286 3.165 1.00 0.00 C ATOM 337 O CYS A 25 5.139 -4.193 3.988 1.00 0.00 O ATOM 338 CB CYS A 25 4.977 -2.888 0.696 1.00 0.00 C ATOM 339 SG CYS A 25 4.213 -3.239 -0.920 1.00 0.00 S ATOM 0 H CYS A 25 2.872 -1.883 1.739 1.00 0.00 H new ATOM 0 HA CYS A 25 4.083 -4.550 1.723 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.047 -1.808 0.826 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.996 -3.276 0.696 1.00 0.00 H new ATOM 0 HG CYS A 25 4.515 -2.292 -1.758 1.00 0.00 H new ATOM 344 N GLY A 26 5.598 -2.093 3.324 1.00 0.00 N ATOM 345 CA GLY A 26 6.390 -1.800 4.504 1.00 0.00 C ATOM 346 C GLY A 26 7.794 -1.346 4.161 1.00 0.00 C ATOM 347 O GLY A 26 8.770 -1.851 4.717 1.00 0.00 O ATOM 0 H GLY A 26 5.523 -1.325 2.657 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.893 -1.025 5.088 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.442 -2.689 5.133 1.00 0.00 H new ATOM 351 N ARG A 27 7.898 -0.391 3.243 1.00 0.00 N ATOM 352 CA ARG A 27 9.194 0.130 2.825 1.00 0.00 C ATOM 353 C ARG A 27 9.148 1.647 2.674 1.00 0.00 C ATOM 354 O ARG A 27 9.670 2.381 3.513 1.00 0.00 O ATOM 355 CB ARG A 27 9.623 -0.512 1.504 1.00 0.00 C ATOM 356 CG ARG A 27 9.818 -2.017 1.593 1.00 0.00 C ATOM 357 CD ARG A 27 11.095 -2.370 2.339 1.00 0.00 C ATOM 358 NE ARG A 27 11.937 -3.289 1.578 1.00 0.00 N ATOM 359 CZ ARG A 27 11.637 -4.568 1.381 1.00 0.00 C ATOM 360 NH1 ARG A 27 10.522 -5.077 1.886 1.00 0.00 N ATOM 361 NH2 ARG A 27 12.454 -5.341 0.677 1.00 0.00 N ATOM 0 H ARG A 27 7.100 0.038 2.774 1.00 0.00 H new ATOM 0 HA ARG A 27 9.923 -0.119 3.596 1.00 0.00 H new ATOM 0 HB2 ARG A 27 8.872 -0.296 0.744 1.00 0.00 H new ATOM 0 HB3 ARG A 27 10.554 -0.053 1.172 1.00 0.00 H new ATOM 0 HG2 ARG A 27 8.964 -2.466 2.099 1.00 0.00 H new ATOM 0 HG3 ARG A 27 9.853 -2.440 0.589 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.654 -1.459 2.553 1.00 0.00 H new ATOM 0 HD3 ARG A 27 10.842 -2.821 3.299 1.00 0.00 H new ATOM 0 HE ARG A 27 12.803 -2.929 1.176 1.00 0.00 H new ATOM 0 HH11 ARG A 27 9.891 -4.486 2.428 1.00 0.00 H new ATOM 0 HH12 ARG A 27 10.295 -6.059 1.733 1.00 0.00 H new ATOM 0 HH21 ARG A 27 13.313 -4.953 0.287 1.00 0.00 H new ATOM 0 HH22 ARG A 27 12.223 -6.323 0.526 1.00 0.00 H new ATOM 375 N TYR A 28 8.519 2.111 1.599 1.00 0.00 N ATOM 376 CA TYR A 28 8.407 3.540 1.336 1.00 0.00 C ATOM 377 C TYR A 28 7.168 3.845 0.500 1.00 0.00 C ATOM 378 O TYR A 28 6.749 3.036 -0.328 1.00 0.00 O ATOM 379 CB TYR A 28 9.658 4.048 0.618 1.00 0.00 C ATOM 380 CG TYR A 28 9.540 5.474 0.130 1.00 0.00 C ATOM 381 CD1 TYR A 28 9.495 6.535 1.026 1.00 0.00 C ATOM 382 CD2 TYR A 28 9.473 5.761 -1.228 1.00 0.00 C ATOM 383 CE1 TYR A 28 9.386 7.839 0.584 1.00 0.00 C ATOM 384 CE2 TYR A 28 9.365 7.063 -1.679 1.00 0.00 C ATOM 385 CZ TYR A 28 9.322 8.098 -0.769 1.00 0.00 C ATOM 386 OH TYR A 28 9.214 9.396 -1.213 1.00 0.00 O ATOM 0 H TYR A 28 8.079 1.517 0.896 1.00 0.00 H new ATOM 0 HA TYR A 28 8.312 4.053 2.293 1.00 0.00 H new ATOM 0 HB2 TYR A 28 10.510 3.974 1.294 1.00 0.00 H new ATOM 0 HB3 TYR A 28 9.868 3.398 -0.232 1.00 0.00 H new ATOM 0 HD1 TYR A 28 9.546 6.337 2.086 1.00 0.00 H new ATOM 0 HD2 TYR A 28 9.506 4.953 -1.943 1.00 0.00 H new ATOM 0 HE1 TYR A 28 9.351 8.652 1.294 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.315 7.269 -2.738 1.00 0.00 H new ATOM 0 HH TYR A 28 9.181 9.405 -2.192 1.00 0.00 H new ATOM 396 N GLY A 29 6.586 5.020 0.722 1.00 0.00 N ATOM 397 CA GLY A 29 5.401 5.412 -0.019 1.00 0.00 C ATOM 398 C GLY A 29 5.635 6.638 -0.880 1.00 0.00 C ATOM 399 O GLY A 29 5.309 7.755 -0.480 1.00 0.00 O ATOM 0 H GLY A 29 6.914 5.707 1.401 1.00 0.00 H new ATOM 0 HA2 GLY A 29 5.081 4.584 -0.651 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.589 5.612 0.680 1.00 0.00 H new ATOM 403 N GLU A 30 6.202 6.428 -2.063 1.00 0.00 N ATOM 404 CA GLU A 30 6.481 7.526 -2.981 1.00 0.00 C ATOM 405 C GLU A 30 5.193 8.235 -3.389 1.00 0.00 C ATOM 406 O GLU A 30 5.220 9.370 -3.867 1.00 0.00 O ATOM 407 CB GLU A 30 7.207 7.009 -4.225 1.00 0.00 C ATOM 408 CG GLU A 30 7.838 8.108 -5.062 1.00 0.00 C ATOM 409 CD GLU A 30 8.457 7.583 -6.343 1.00 0.00 C ATOM 410 OE1 GLU A 30 8.524 6.347 -6.508 1.00 0.00 O ATOM 411 OE2 GLU A 30 8.874 8.410 -7.182 1.00 0.00 O ATOM 0 H GLU A 30 6.477 5.509 -2.408 1.00 0.00 H new ATOM 0 HA GLU A 30 7.122 8.241 -2.466 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.983 6.308 -3.917 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.501 6.453 -4.843 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.081 8.853 -5.307 1.00 0.00 H new ATOM 0 HG3 GLU A 30 8.604 8.614 -4.474 1.00 0.00 H new ATOM 418 N TYR A 31 4.066 7.559 -3.197 1.00 0.00 N ATOM 419 CA TYR A 31 2.767 8.122 -3.547 1.00 0.00 C ATOM 420 C TYR A 31 1.865 8.213 -2.320 1.00 0.00 C ATOM 421 O TYR A 31 1.976 7.411 -1.393 1.00 0.00 O ATOM 422 CB TYR A 31 2.094 7.273 -4.627 1.00 0.00 C ATOM 423 CG TYR A 31 2.947 7.074 -5.860 1.00 0.00 C ATOM 424 CD1 TYR A 31 3.468 8.161 -6.550 1.00 0.00 C ATOM 425 CD2 TYR A 31 3.230 5.800 -6.335 1.00 0.00 C ATOM 426 CE1 TYR A 31 4.247 7.985 -7.678 1.00 0.00 C ATOM 427 CE2 TYR A 31 4.009 5.614 -7.460 1.00 0.00 C ATOM 428 CZ TYR A 31 4.515 6.709 -8.128 1.00 0.00 C ATOM 429 OH TYR A 31 5.290 6.528 -9.251 1.00 0.00 O ATOM 0 H TYR A 31 4.025 6.620 -2.801 1.00 0.00 H new ATOM 0 HA TYR A 31 2.927 9.129 -3.933 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.843 6.299 -4.208 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.156 7.746 -4.917 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.261 9.161 -6.199 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.834 4.940 -5.816 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.643 8.841 -8.204 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.221 4.616 -7.815 1.00 0.00 H new ATOM 0 HH TYR A 31 5.384 5.570 -9.433 1.00 0.00 H new ATOM 439 N ILE A 32 0.972 9.197 -2.324 1.00 0.00 N ATOM 440 CA ILE A 32 0.048 9.394 -1.213 1.00 0.00 C ATOM 441 C ILE A 32 -1.362 9.681 -1.715 1.00 0.00 C ATOM 442 O ILE A 32 -1.575 10.600 -2.507 1.00 0.00 O ATOM 443 CB ILE A 32 0.502 10.549 -0.301 1.00 0.00 C ATOM 444 CG1 ILE A 32 1.816 10.191 0.396 1.00 0.00 C ATOM 445 CG2 ILE A 32 -0.576 10.871 0.722 1.00 0.00 C ATOM 446 CD1 ILE A 32 3.042 10.718 -0.317 1.00 0.00 C ATOM 0 H ILE A 32 0.869 9.870 -3.083 1.00 0.00 H new ATOM 0 HA ILE A 32 0.044 8.468 -0.638 1.00 0.00 H new ATOM 0 HB ILE A 32 0.668 11.434 -0.915 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.798 10.586 1.412 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.891 9.107 0.477 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.240 11.689 1.359 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.491 11.164 0.207 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.771 9.991 1.335 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.936 10.426 0.233 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.084 10.303 -1.324 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.990 11.805 -0.375 1.00 0.00 H new ATOM 458 N CYS A 33 -2.323 8.892 -1.248 1.00 0.00 N ATOM 459 CA CYS A 33 -3.715 9.062 -1.649 1.00 0.00 C ATOM 460 C CYS A 33 -4.298 10.343 -1.060 1.00 0.00 C ATOM 461 O CYS A 33 -3.595 11.112 -0.403 1.00 0.00 O ATOM 462 CB CYS A 33 -4.546 7.858 -1.205 1.00 0.00 C ATOM 463 SG CYS A 33 -5.687 7.243 -2.466 1.00 0.00 S ATOM 0 H CYS A 33 -2.164 8.128 -0.591 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.748 9.136 -2.736 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.872 7.052 -0.916 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.116 8.131 -0.317 1.00 0.00 H new ATOM 0 HG CYS A 33 -5.694 5.943 -2.448 1.00 0.00 H new ATOM 469 N ASP A 34 -5.585 10.566 -1.300 1.00 0.00 N ATOM 470 CA ASP A 34 -6.263 11.754 -0.794 1.00 0.00 C ATOM 471 C ASP A 34 -7.296 11.380 0.265 1.00 0.00 C ATOM 472 O ASP A 34 -7.284 11.913 1.375 1.00 0.00 O ATOM 473 CB ASP A 34 -6.938 12.509 -1.939 1.00 0.00 C ATOM 474 CG ASP A 34 -7.026 14.000 -1.678 1.00 0.00 C ATOM 475 OD1 ASP A 34 -6.043 14.570 -1.159 1.00 0.00 O ATOM 476 OD2 ASP A 34 -8.077 14.596 -1.993 1.00 0.00 O ATOM 0 H ASP A 34 -6.180 9.940 -1.842 1.00 0.00 H new ATOM 0 HA ASP A 34 -5.516 12.401 -0.334 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.383 12.337 -2.861 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.941 12.110 -2.092 1.00 0.00 H new ATOM 481 N LYS A 35 -8.189 10.462 -0.086 1.00 0.00 N ATOM 482 CA LYS A 35 -9.230 10.016 0.833 1.00 0.00 C ATOM 483 C LYS A 35 -8.631 9.599 2.173 1.00 0.00 C ATOM 484 O LYS A 35 -8.841 10.259 3.191 1.00 0.00 O ATOM 485 CB LYS A 35 -10.009 8.847 0.225 1.00 0.00 C ATOM 486 CG LYS A 35 -11.330 8.569 0.921 1.00 0.00 C ATOM 487 CD LYS A 35 -12.097 7.450 0.237 1.00 0.00 C ATOM 488 CE LYS A 35 -13.542 7.844 -0.025 1.00 0.00 C ATOM 489 NZ LYS A 35 -14.046 7.284 -1.310 1.00 0.00 N ATOM 0 H LYS A 35 -8.213 10.012 -1.001 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.911 10.850 1.003 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.200 9.057 -0.828 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.391 7.950 0.265 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -11.145 8.301 1.961 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.936 9.475 0.928 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -11.611 7.198 -0.705 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -12.070 6.556 0.859 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -14.169 7.492 0.795 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -13.624 8.931 -0.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -15.034 7.575 -1.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -13.464 7.639 -2.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -13.992 6.246 -1.281 1.00 0.00 H new ATOM 503 N THR A 36 -7.883 8.500 2.165 1.00 0.00 N ATOM 504 CA THR A 36 -7.254 7.996 3.379 1.00 0.00 C ATOM 505 C THR A 36 -5.931 8.704 3.647 1.00 0.00 C ATOM 506 O THR A 36 -5.406 8.659 4.760 1.00 0.00 O ATOM 507 CB THR A 36 -7.003 6.478 3.294 1.00 0.00 C ATOM 508 OG1 THR A 36 -6.021 6.200 2.289 1.00 0.00 O ATOM 509 CG2 THR A 36 -8.291 5.735 2.971 1.00 0.00 C ATOM 0 H THR A 36 -7.698 7.942 1.331 1.00 0.00 H new ATOM 0 HA THR A 36 -7.944 8.197 4.199 1.00 0.00 H new ATOM 0 HB THR A 36 -6.638 6.137 4.263 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.866 5.234 2.242 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.090 4.665 2.916 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.027 5.926 3.752 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.680 6.081 2.013 1.00 0.00 H new ATOM 517 N ASP A 37 -5.396 9.357 2.621 1.00 0.00 N ATOM 518 CA ASP A 37 -4.134 10.076 2.747 1.00 0.00 C ATOM 519 C ASP A 37 -2.990 9.116 3.061 1.00 0.00 C ATOM 520 O ASP A 37 -1.917 9.536 3.492 1.00 0.00 O ATOM 521 CB ASP A 37 -4.236 11.142 3.839 1.00 0.00 C ATOM 522 CG ASP A 37 -5.475 12.004 3.693 1.00 0.00 C ATOM 523 OD1 ASP A 37 -6.552 11.577 4.158 1.00 0.00 O ATOM 524 OD2 ASP A 37 -5.367 13.104 3.113 1.00 0.00 O ATOM 0 H ASP A 37 -5.817 9.403 1.693 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.925 10.562 1.794 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.247 10.658 4.815 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.350 11.776 3.808 1.00 0.00 H new ATOM 529 N GLU A 38 -3.229 7.827 2.841 1.00 0.00 N ATOM 530 CA GLU A 38 -2.219 6.809 3.103 1.00 0.00 C ATOM 531 C GLU A 38 -1.043 6.950 2.141 1.00 0.00 C ATOM 532 O GLU A 38 -0.992 7.881 1.338 1.00 0.00 O ATOM 533 CB GLU A 38 -2.829 5.411 2.979 1.00 0.00 C ATOM 534 CG GLU A 38 -3.743 5.041 4.134 1.00 0.00 C ATOM 535 CD GLU A 38 -3.128 5.346 5.486 1.00 0.00 C ATOM 536 OE1 GLU A 38 -3.206 6.513 5.924 1.00 0.00 O ATOM 537 OE2 GLU A 38 -2.568 4.418 6.106 1.00 0.00 O ATOM 0 H GLU A 38 -4.112 7.464 2.482 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.853 6.949 4.120 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.392 5.351 2.048 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.025 4.678 2.914 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -4.683 5.583 4.036 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.980 3.979 4.078 1.00 0.00 H new ATOM 544 N ASP A 39 -0.099 6.019 2.230 1.00 0.00 N ATOM 545 CA ASP A 39 1.078 6.039 1.369 1.00 0.00 C ATOM 546 C ASP A 39 1.285 4.682 0.702 1.00 0.00 C ATOM 547 O ASP A 39 1.024 3.639 1.300 1.00 0.00 O ATOM 548 CB ASP A 39 2.320 6.420 2.175 1.00 0.00 C ATOM 549 CG ASP A 39 2.073 7.597 3.098 1.00 0.00 C ATOM 550 OD1 ASP A 39 1.320 8.512 2.705 1.00 0.00 O ATOM 551 OD2 ASP A 39 2.631 7.602 4.215 1.00 0.00 O ATOM 0 H ASP A 39 -0.126 5.241 2.889 1.00 0.00 H new ATOM 0 HA ASP A 39 0.917 6.786 0.592 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.645 5.562 2.764 1.00 0.00 H new ATOM 0 HB3 ASP A 39 3.133 6.663 1.491 1.00 0.00 H new ATOM 556 N VAL A 40 1.756 4.706 -0.541 1.00 0.00 N ATOM 557 CA VAL A 40 1.999 3.478 -1.289 1.00 0.00 C ATOM 558 C VAL A 40 3.229 3.612 -2.181 1.00 0.00 C ATOM 559 O VAL A 40 3.688 4.720 -2.460 1.00 0.00 O ATOM 560 CB VAL A 40 0.786 3.102 -2.160 1.00 0.00 C ATOM 561 CG1 VAL A 40 -0.325 2.514 -1.303 1.00 0.00 C ATOM 562 CG2 VAL A 40 0.289 4.315 -2.933 1.00 0.00 C ATOM 0 H VAL A 40 1.977 5.561 -1.051 1.00 0.00 H new ATOM 0 HA VAL A 40 2.169 2.689 -0.556 1.00 0.00 H new ATOM 0 HB VAL A 40 1.098 2.344 -2.879 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.174 2.254 -1.936 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.039 1.619 -0.799 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.638 3.247 -0.559 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.568 4.031 -3.543 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -0.007 5.096 -2.233 1.00 0.00 H new ATOM 0 HG23 VAL A 40 1.086 4.687 -3.577 1.00 0.00 H new ATOM 572 N CYS A 41 3.757 2.477 -2.625 1.00 0.00 N ATOM 573 CA CYS A 41 4.934 2.466 -3.486 1.00 0.00 C ATOM 574 C CYS A 41 4.539 2.249 -4.944 1.00 0.00 C ATOM 575 O CYS A 41 5.117 2.848 -5.850 1.00 0.00 O ATOM 576 CB CYS A 41 5.906 1.372 -3.041 1.00 0.00 C ATOM 577 SG CYS A 41 5.252 -0.320 -3.211 1.00 0.00 S ATOM 0 H CYS A 41 3.389 1.552 -2.403 1.00 0.00 H new ATOM 0 HA CYS A 41 5.425 3.435 -3.402 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.822 1.456 -3.625 1.00 0.00 H new ATOM 0 HB3 CYS A 41 6.176 1.543 -1.999 1.00 0.00 H new ATOM 0 HG CYS A 41 6.147 -1.174 -2.811 1.00 0.00 H new ATOM 582 N SER A 42 3.550 1.388 -5.162 1.00 0.00 N ATOM 583 CA SER A 42 3.080 1.088 -6.509 1.00 0.00 C ATOM 584 C SER A 42 1.588 1.380 -6.641 1.00 0.00 C ATOM 585 O SER A 42 0.830 1.250 -5.679 1.00 0.00 O ATOM 586 CB SER A 42 3.357 -0.376 -6.855 1.00 0.00 C ATOM 587 OG SER A 42 4.718 -0.704 -6.631 1.00 0.00 O ATOM 0 H SER A 42 3.059 0.886 -4.423 1.00 0.00 H new ATOM 0 HA SER A 42 3.621 1.727 -7.207 1.00 0.00 H new ATOM 0 HB2 SER A 42 2.720 -1.022 -6.252 1.00 0.00 H new ATOM 0 HB3 SER A 42 3.102 -0.561 -7.898 1.00 0.00 H new ATOM 0 HG SER A 42 4.912 -0.657 -5.672 1.00 0.00 H new ATOM 593 N LEU A 43 1.174 1.775 -7.840 1.00 0.00 N ATOM 594 CA LEU A 43 -0.228 2.086 -8.100 1.00 0.00 C ATOM 595 C LEU A 43 -1.130 0.935 -7.668 1.00 0.00 C ATOM 596 O LEU A 43 -2.279 1.147 -7.281 1.00 0.00 O ATOM 597 CB LEU A 43 -0.437 2.382 -9.587 1.00 0.00 C ATOM 598 CG LEU A 43 0.266 3.627 -10.128 1.00 0.00 C ATOM 599 CD1 LEU A 43 -0.199 3.930 -11.544 1.00 0.00 C ATOM 600 CD2 LEU A 43 0.017 4.820 -9.217 1.00 0.00 C ATOM 0 H LEU A 43 1.788 1.887 -8.647 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.493 2.969 -7.518 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.097 1.519 -10.160 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.507 2.485 -9.770 1.00 0.00 H new ATOM 0 HG LEU A 43 1.338 3.432 -10.153 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.312 4.819 -11.912 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.032 3.084 -12.192 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.275 4.104 -11.544 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.525 5.697 -9.618 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.054 5.016 -9.159 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.401 4.603 -8.220 1.00 0.00 H new ATOM 612 N GLU A 44 -0.601 -0.283 -7.734 1.00 0.00 N ATOM 613 CA GLU A 44 -1.359 -1.467 -7.347 1.00 0.00 C ATOM 614 C GLU A 44 -1.664 -1.454 -5.852 1.00 0.00 C ATOM 615 O GLU A 44 -2.742 -1.866 -5.423 1.00 0.00 O ATOM 616 CB GLU A 44 -0.586 -2.736 -7.711 1.00 0.00 C ATOM 617 CG GLU A 44 -1.262 -4.015 -7.245 1.00 0.00 C ATOM 618 CD GLU A 44 -0.491 -5.259 -7.641 1.00 0.00 C ATOM 619 OE1 GLU A 44 0.645 -5.434 -7.154 1.00 0.00 O ATOM 620 OE2 GLU A 44 -1.026 -6.059 -8.438 1.00 0.00 O ATOM 0 H GLU A 44 0.349 -0.475 -8.052 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.303 -1.457 -7.892 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.458 -2.776 -8.793 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.411 -2.682 -7.274 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.372 -3.990 -6.161 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -2.266 -4.065 -7.666 1.00 0.00 H new ATOM 627 N CYS A 45 -0.706 -0.978 -5.063 1.00 0.00 N ATOM 628 CA CYS A 45 -0.869 -0.911 -3.616 1.00 0.00 C ATOM 629 C CYS A 45 -1.974 0.071 -3.238 1.00 0.00 C ATOM 630 O CYS A 45 -2.710 -0.145 -2.275 1.00 0.00 O ATOM 631 CB CYS A 45 0.446 -0.497 -2.953 1.00 0.00 C ATOM 632 SG CYS A 45 1.802 -1.693 -3.179 1.00 0.00 S ATOM 0 H CYS A 45 0.192 -0.633 -5.402 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.151 -1.902 -3.260 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.756 0.467 -3.356 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.274 -0.356 -1.886 1.00 0.00 H new ATOM 0 HG CYS A 45 2.939 -1.063 -3.191 1.00 0.00 H new ATOM 637 N LYS A 46 -2.084 1.152 -4.003 1.00 0.00 N ATOM 638 CA LYS A 46 -3.099 2.168 -3.751 1.00 0.00 C ATOM 639 C LYS A 46 -4.489 1.544 -3.686 1.00 0.00 C ATOM 640 O LYS A 46 -5.145 1.574 -2.645 1.00 0.00 O ATOM 641 CB LYS A 46 -3.059 3.240 -4.842 1.00 0.00 C ATOM 642 CG LYS A 46 -4.269 4.158 -4.837 1.00 0.00 C ATOM 643 CD LYS A 46 -3.916 5.549 -5.339 1.00 0.00 C ATOM 644 CE LYS A 46 -4.961 6.072 -6.312 1.00 0.00 C ATOM 645 NZ LYS A 46 -4.414 7.143 -7.191 1.00 0.00 N ATOM 0 H LYS A 46 -1.482 1.347 -4.803 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.883 2.631 -2.788 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.158 3.840 -4.717 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -2.986 2.754 -5.815 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.053 3.732 -5.464 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.671 4.226 -3.826 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.831 6.231 -4.493 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.942 5.524 -5.828 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.328 5.250 -6.927 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.814 6.460 -5.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.157 7.473 -7.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.086 7.938 -6.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.616 6.766 -7.742 1.00 0.00 H new ATOM 659 N ALA A 47 -4.931 0.979 -4.805 1.00 0.00 N ATOM 660 CA ALA A 47 -6.242 0.345 -4.873 1.00 0.00 C ATOM 661 C ALA A 47 -6.324 -0.850 -3.930 1.00 0.00 C ATOM 662 O ALA A 47 -7.397 -1.185 -3.427 1.00 0.00 O ATOM 663 CB ALA A 47 -6.546 -0.085 -6.301 1.00 0.00 C ATOM 0 H ALA A 47 -4.401 0.947 -5.676 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.988 1.075 -4.558 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.528 -0.557 -6.338 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.539 0.788 -6.953 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.790 -0.795 -6.636 1.00 0.00 H new ATOM 669 N LYS A 48 -5.184 -1.490 -3.693 1.00 0.00 N ATOM 670 CA LYS A 48 -5.126 -2.648 -2.809 1.00 0.00 C ATOM 671 C LYS A 48 -5.557 -2.274 -1.394 1.00 0.00 C ATOM 672 O LYS A 48 -6.061 -3.113 -0.646 1.00 0.00 O ATOM 673 CB LYS A 48 -3.710 -3.227 -2.786 1.00 0.00 C ATOM 674 CG LYS A 48 -3.582 -4.551 -3.519 1.00 0.00 C ATOM 675 CD LYS A 48 -2.391 -5.352 -3.021 1.00 0.00 C ATOM 676 CE LYS A 48 -2.776 -6.261 -1.863 1.00 0.00 C ATOM 677 NZ LYS A 48 -2.272 -7.648 -2.056 1.00 0.00 N ATOM 0 H LYS A 48 -4.287 -1.226 -4.101 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.814 -3.402 -3.192 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -3.025 -2.506 -3.232 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.399 -3.363 -1.750 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.494 -5.132 -3.384 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.476 -4.367 -4.588 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.987 -5.951 -3.837 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.601 -4.672 -2.704 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.376 -5.855 -0.934 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.861 -6.280 -1.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.555 -8.236 -1.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.674 -8.045 -2.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.235 -7.634 -2.128 1.00 0.00 H new ATOM 691 N HIS A 49 -5.357 -1.011 -1.033 1.00 0.00 N ATOM 692 CA HIS A 49 -5.727 -0.526 0.292 1.00 0.00 C ATOM 693 C HIS A 49 -7.126 0.082 0.276 1.00 0.00 C ATOM 694 O HIS A 49 -7.924 -0.146 1.187 1.00 0.00 O ATOM 695 CB HIS A 49 -4.714 0.509 0.781 1.00 0.00 C ATOM 696 CG HIS A 49 -5.124 1.197 2.046 1.00 0.00 C ATOM 697 ND1 HIS A 49 -4.857 0.688 3.300 1.00 0.00 N ATOM 698 CD2 HIS A 49 -5.783 2.362 2.247 1.00 0.00 C ATOM 699 CE1 HIS A 49 -5.336 1.509 4.217 1.00 0.00 C ATOM 700 NE2 HIS A 49 -5.903 2.533 3.604 1.00 0.00 N ATOM 0 H HIS A 49 -4.941 -0.304 -1.639 1.00 0.00 H new ATOM 0 HA HIS A 49 -5.726 -1.375 0.976 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -3.753 0.019 0.939 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -4.566 1.257 0.002 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -6.147 3.032 1.482 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -5.275 1.367 5.286 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -6.356 3.322 4.064 1.00 0.00 H new ATOM 708 N LEU A 50 -7.418 0.858 -0.762 1.00 0.00 N ATOM 709 CA LEU A 50 -8.721 1.500 -0.896 1.00 0.00 C ATOM 710 C LEU A 50 -9.842 0.466 -0.875 1.00 0.00 C ATOM 711 O LEU A 50 -10.772 0.559 -0.073 1.00 0.00 O ATOM 712 CB LEU A 50 -8.782 2.309 -2.192 1.00 0.00 C ATOM 713 CG LEU A 50 -7.822 3.496 -2.289 1.00 0.00 C ATOM 714 CD1 LEU A 50 -8.090 4.299 -3.552 1.00 0.00 C ATOM 715 CD2 LEU A 50 -7.942 4.381 -1.056 1.00 0.00 C ATOM 0 H LEU A 50 -6.770 1.058 -1.524 1.00 0.00 H new ATOM 0 HA LEU A 50 -8.856 2.172 -0.049 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -8.582 1.637 -3.026 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -9.799 2.679 -2.318 1.00 0.00 H new ATOM 0 HG LEU A 50 -6.803 3.111 -2.338 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -7.397 5.139 -3.603 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -7.952 3.661 -4.425 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -9.114 4.673 -3.535 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -7.252 5.220 -1.142 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -8.962 4.757 -0.976 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -7.698 3.800 -0.166 1.00 0.00 H new ATOM 727 N LEU A 51 -9.747 -0.520 -1.761 1.00 0.00 N ATOM 728 CA LEU A 51 -10.752 -1.574 -1.843 1.00 0.00 C ATOM 729 C LEU A 51 -10.777 -2.404 -0.564 1.00 0.00 C ATOM 730 O LEU A 51 -11.721 -3.154 -0.319 1.00 0.00 O ATOM 731 CB LEU A 51 -10.474 -2.478 -3.045 1.00 0.00 C ATOM 732 CG LEU A 51 -9.833 -3.830 -2.734 1.00 0.00 C ATOM 733 CD1 LEU A 51 -9.769 -4.691 -3.986 1.00 0.00 C ATOM 734 CD2 LEU A 51 -8.443 -3.639 -2.145 1.00 0.00 C ATOM 0 H LEU A 51 -8.984 -0.611 -2.432 1.00 0.00 H new ATOM 0 HA LEU A 51 -11.727 -1.103 -1.967 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -11.415 -2.656 -3.566 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -9.824 -1.941 -3.736 1.00 0.00 H new ATOM 0 HG LEU A 51 -10.451 -4.342 -1.996 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -9.310 -5.650 -3.745 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -10.777 -4.857 -4.365 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.174 -4.184 -4.746 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.002 -4.612 -1.930 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -7.815 -3.106 -2.859 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.515 -3.061 -1.223 1.00 0.00 H new ATOM 746 N GLN A 52 -9.735 -2.261 0.249 1.00 0.00 N ATOM 747 CA GLN A 52 -9.639 -2.996 1.504 1.00 0.00 C ATOM 748 C GLN A 52 -10.181 -2.167 2.664 1.00 0.00 C ATOM 749 O GLN A 52 -10.412 -2.685 3.757 1.00 0.00 O ATOM 750 CB GLN A 52 -8.187 -3.391 1.779 1.00 0.00 C ATOM 751 CG GLN A 52 -7.824 -4.773 1.260 1.00 0.00 C ATOM 752 CD GLN A 52 -7.772 -5.815 2.361 1.00 0.00 C ATOM 753 OE1 GLN A 52 -8.697 -6.611 2.523 1.00 0.00 O ATOM 754 NE2 GLN A 52 -6.686 -5.815 3.125 1.00 0.00 N ATOM 0 H GLN A 52 -8.946 -1.643 0.061 1.00 0.00 H new ATOM 0 HA GLN A 52 -10.243 -3.899 1.413 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -7.526 -2.655 1.321 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -8.007 -3.357 2.853 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -8.554 -5.078 0.510 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -6.855 -4.727 0.762 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -5.943 -5.137 2.955 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -6.595 -6.493 3.882 1.00 0.00 H new ATOM 763 N VAL A 53 -10.382 -0.876 2.419 1.00 0.00 N ATOM 764 CA VAL A 53 -10.898 0.025 3.442 1.00 0.00 C ATOM 765 C VAL A 53 -12.418 -0.049 3.525 1.00 0.00 C ATOM 766 O VAL A 53 -13.011 0.249 4.562 1.00 0.00 O ATOM 767 CB VAL A 53 -10.480 1.482 3.169 1.00 0.00 C ATOM 768 CG1 VAL A 53 -11.138 2.422 4.167 1.00 0.00 C ATOM 769 CG2 VAL A 53 -8.966 1.619 3.214 1.00 0.00 C ATOM 0 H VAL A 53 -10.195 -0.431 1.520 1.00 0.00 H new ATOM 0 HA VAL A 53 -10.470 -0.297 4.391 1.00 0.00 H new ATOM 0 HB VAL A 53 -10.817 1.757 2.170 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -10.831 3.447 3.959 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -12.222 2.343 4.081 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -10.834 2.151 5.178 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -8.688 2.655 3.019 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -8.603 1.325 4.199 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -8.520 0.975 2.456 1.00 0.00 H new