USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 411 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 49 CYS SG : rot 160:sc= 0.423 USER MOD Set 1.2: A 52 CYS SG : rot -49:sc= 1.2! USER MOD Set 1.3: A 54 SER OG : rot 88:sc= 0.565 USER MOD Set 1.4: A 73 CYS SG : rot -121:sc= 0.488 USER MOD Set 1.5: A 76 CYS SG : rot 86:sc= -1.38 USER MOD Set 2.1: A 24 CYS SG : rot 107:sc= 0.117 USER MOD Set 2.2: A 29 CYS SG : rot 53:sc= 0.234 USER MOD Set 2.3: A 57 THR OG1 : rot 80:sc= -0.0269 USER MOD Set 2.4: A 58 HIS : no HD1:sc= -4.23 K(o=-9,f=-11!) USER MOD Set 2.5: A 61 CYS SG : rot 5:sc= -5.11! USER MOD Single : A 23 HIS : no HD1:sc= -0.133 X(o=-0.13,f=-0.13) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.672 X(o=-0.67,f=-0.67) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot -166:sc= -0.368 USER MOD Single : A 55 HIS : no HD1:sc= -2.5 X(o=-2.5,f=-2.9!) USER MOD Single : A 62 SER OG : rot -76:sc= 0.568 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= -0.686 X(o=-0.69,f=-0.21) USER MOD Single : A 68 SER OG : rot 180:sc= -0.119 USER MOD Single : A 69 LYS NZ :NH3+ 137:sc= -0.581 (180deg=-1.98!) USER MOD Single : A 70 LYS NZ :NH3+ 168:sc= -0.275 (180deg=-0.425) USER MOD Single : A 74 ASN : amide:sc= -2.15! C(o=-2.1!,f=-6.6!) USER MOD ----------------------------------------------------------------- ATOM 294 N ARG A 22 -3.308 10.754 -0.071 1.00 0.00 N ATOM 295 CA ARG A 22 -1.851 10.756 -0.012 1.00 0.00 C ATOM 296 C ARG A 22 -1.362 10.322 1.367 1.00 0.00 C ATOM 297 O ARG A 22 -0.993 11.154 2.197 1.00 0.00 O ATOM 298 CB ARG A 22 -1.308 12.148 -0.342 1.00 0.00 C ATOM 299 CG ARG A 22 -1.536 12.563 -1.787 1.00 0.00 C ATOM 300 CD ARG A 22 -0.583 13.672 -2.204 1.00 0.00 C ATOM 301 NE ARG A 22 -1.115 14.997 -1.896 1.00 0.00 N ATOM 302 CZ ARG A 22 -0.449 16.125 -2.112 1.00 0.00 C ATOM 303 NH1 ARG A 22 0.769 16.090 -2.635 1.00 0.00 N ATOM 304 NH2 ARG A 22 -1.001 17.292 -1.804 1.00 0.00 N ATOM 0 HA ARG A 22 -1.482 10.044 -0.750 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.779 12.878 0.316 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.239 12.172 -0.130 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.401 11.701 -2.440 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.565 12.900 -1.912 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.372 13.538 -1.697 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.389 13.599 -3.274 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.050 15.059 -1.493 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.197 15.195 -2.872 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.278 16.958 -2.800 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.938 17.323 -1.401 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.489 18.158 -1.970 1.00 0.00 H new ATOM 318 N HIS A 23 -1.363 9.015 1.605 1.00 0.00 N ATOM 319 CA HIS A 23 -0.919 8.470 2.883 1.00 0.00 C ATOM 320 C HIS A 23 -0.339 7.070 2.705 1.00 0.00 C ATOM 321 O HIS A 23 -1.005 6.171 2.191 1.00 0.00 O ATOM 322 CB HIS A 23 -2.082 8.430 3.875 1.00 0.00 C ATOM 323 CG HIS A 23 -2.408 9.765 4.469 1.00 0.00 C ATOM 324 ND1 HIS A 23 -1.647 10.358 5.454 1.00 0.00 N ATOM 325 CD2 HIS A 23 -3.421 10.626 4.210 1.00 0.00 C ATOM 326 CE1 HIS A 23 -2.178 11.524 5.777 1.00 0.00 C ATOM 327 NE2 HIS A 23 -3.255 11.710 5.036 1.00 0.00 N ATOM 0 H HIS A 23 -1.666 8.313 0.930 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.138 9.121 3.276 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -2.966 8.040 3.370 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -1.840 7.733 4.678 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -4.212 10.486 3.488 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -1.796 12.208 6.520 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -3.865 12.527 5.072 1.00 0.00 H new ATOM 336 N CYS A 24 0.907 6.892 3.132 1.00 0.00 N ATOM 337 CA CYS A 24 1.578 5.603 3.019 1.00 0.00 C ATOM 338 C CYS A 24 0.824 4.527 3.796 1.00 0.00 C ATOM 339 O CYS A 24 0.637 4.638 5.008 1.00 0.00 O ATOM 340 CB CYS A 24 3.015 5.706 3.533 1.00 0.00 C ATOM 341 SG CYS A 24 3.855 4.100 3.720 1.00 0.00 S ATOM 0 H CYS A 24 1.472 7.625 3.560 1.00 0.00 H new ATOM 0 HA CYS A 24 1.595 5.321 1.966 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.591 6.328 2.847 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.009 6.215 4.497 1.00 0.00 H new ATOM 0 HG CYS A 24 4.731 3.956 2.771 1.00 0.00 H new ATOM 346 N ASP A 25 0.395 3.488 3.090 1.00 0.00 N ATOM 347 CA ASP A 25 -0.338 2.391 3.712 1.00 0.00 C ATOM 348 C ASP A 25 0.393 1.067 3.511 1.00 0.00 C ATOM 349 O ASP A 25 -0.022 0.032 4.032 1.00 0.00 O ATOM 350 CB ASP A 25 -1.751 2.300 3.135 1.00 0.00 C ATOM 351 CG ASP A 25 -2.684 1.488 4.012 1.00 0.00 C ATOM 352 OD1 ASP A 25 -3.241 2.058 4.974 1.00 0.00 O ATOM 353 OD2 ASP A 25 -2.857 0.283 3.736 1.00 0.00 O ATOM 0 H ASP A 25 0.542 3.382 2.086 1.00 0.00 H new ATOM 0 HA ASP A 25 -0.404 2.591 4.781 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.155 3.305 3.012 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -1.707 1.851 2.143 1.00 0.00 H new ATOM 358 N ALA A 26 1.482 1.107 2.751 1.00 0.00 N ATOM 359 CA ALA A 26 2.271 -0.089 2.482 1.00 0.00 C ATOM 360 C ALA A 26 2.546 -0.865 3.766 1.00 0.00 C ATOM 361 O ALA A 26 2.305 -0.386 4.873 1.00 0.00 O ATOM 362 CB ALA A 26 3.578 0.284 1.798 1.00 0.00 C ATOM 0 H ALA A 26 1.838 1.955 2.310 1.00 0.00 H new ATOM 0 HA ALA A 26 1.696 -0.732 1.816 1.00 0.00 H new ATOM 0 HB1 ALA A 26 4.157 -0.619 1.603 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.364 0.789 0.856 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.150 0.950 2.445 1.00 0.00 H new ATOM 368 N PRO A 27 3.063 -2.094 3.615 1.00 0.00 N ATOM 369 CA PRO A 27 3.382 -2.963 4.752 1.00 0.00 C ATOM 370 C PRO A 27 4.574 -2.453 5.555 1.00 0.00 C ATOM 371 O PRO A 27 4.547 -2.443 6.786 1.00 0.00 O ATOM 372 CB PRO A 27 3.715 -4.303 4.092 1.00 0.00 C ATOM 373 CG PRO A 27 4.168 -3.946 2.718 1.00 0.00 C ATOM 374 CD PRO A 27 3.376 -2.729 2.325 1.00 0.00 C ATOM 0 HA PRO A 27 2.561 -3.017 5.467 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.494 -4.832 4.641 1.00 0.00 H new ATOM 0 HB3 PRO A 27 2.844 -4.958 4.064 1.00 0.00 H new ATOM 0 HG2 PRO A 27 5.238 -3.738 2.701 1.00 0.00 H new ATOM 0 HG3 PRO A 27 3.992 -4.767 2.023 1.00 0.00 H new ATOM 0 HD2 PRO A 27 3.952 -2.066 1.680 1.00 0.00 H new ATOM 0 HD3 PRO A 27 2.471 -2.997 1.779 1.00 0.00 H new ATOM 382 N ILE A 28 5.618 -2.030 4.851 1.00 0.00 N ATOM 383 CA ILE A 28 6.819 -1.518 5.499 1.00 0.00 C ATOM 384 C ILE A 28 7.388 -0.325 4.738 1.00 0.00 C ATOM 385 O ILE A 28 7.359 -0.288 3.507 1.00 0.00 O ATOM 386 CB ILE A 28 7.905 -2.604 5.613 1.00 0.00 C ATOM 387 CG1 ILE A 28 7.356 -3.828 6.349 1.00 0.00 C ATOM 388 CG2 ILE A 28 9.131 -2.055 6.326 1.00 0.00 C ATOM 389 CD1 ILE A 28 7.064 -3.573 7.811 1.00 0.00 C ATOM 0 H ILE A 28 5.657 -2.032 3.832 1.00 0.00 H new ATOM 0 HA ILE A 28 6.526 -1.202 6.500 1.00 0.00 H new ATOM 0 HB ILE A 28 8.200 -2.909 4.609 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.441 -4.158 5.856 1.00 0.00 H new ATOM 0 HG13 ILE A 28 8.074 -4.644 6.267 1.00 0.00 H new ATOM 0 HG21 ILE A 28 9.889 -2.835 6.399 1.00 0.00 H new ATOM 0 HG22 ILE A 28 9.531 -1.211 5.764 1.00 0.00 H new ATOM 0 HG23 ILE A 28 8.853 -1.725 7.327 1.00 0.00 H new ATOM 0 HD11 ILE A 28 6.678 -4.484 8.269 1.00 0.00 H new ATOM 0 HD12 ILE A 28 7.981 -3.272 8.318 1.00 0.00 H new ATOM 0 HD13 ILE A 28 6.322 -2.779 7.901 1.00 0.00 H new ATOM 401 N CYS A 29 7.906 0.650 5.478 1.00 0.00 N ATOM 402 CA CYS A 29 8.483 1.845 4.875 1.00 0.00 C ATOM 403 C CYS A 29 10.000 1.860 5.042 1.00 0.00 C ATOM 404 O CYS A 29 10.535 1.305 6.003 1.00 0.00 O ATOM 405 CB CYS A 29 7.877 3.102 5.502 1.00 0.00 C ATOM 406 SG CYS A 29 7.782 4.526 4.369 1.00 0.00 S ATOM 0 H CYS A 29 7.938 0.635 6.497 1.00 0.00 H new ATOM 0 HA CYS A 29 8.252 1.832 3.810 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.874 2.869 5.861 1.00 0.00 H new ATOM 0 HB3 CYS A 29 8.470 3.383 6.373 1.00 0.00 H new ATOM 0 HG CYS A 29 7.168 4.173 3.279 1.00 0.00 H new ATOM 411 N LEU A 30 10.687 2.500 4.102 1.00 0.00 N ATOM 412 CA LEU A 30 12.142 2.589 4.145 1.00 0.00 C ATOM 413 C LEU A 30 12.597 4.043 4.206 1.00 0.00 C ATOM 414 O LEU A 30 13.594 4.366 4.853 1.00 0.00 O ATOM 415 CB LEU A 30 12.751 1.902 2.921 1.00 0.00 C ATOM 416 CG LEU A 30 12.316 0.457 2.676 1.00 0.00 C ATOM 417 CD1 LEU A 30 12.332 0.140 1.189 1.00 0.00 C ATOM 418 CD2 LEU A 30 13.213 -0.507 3.439 1.00 0.00 C ATOM 0 H LEU A 30 10.260 2.965 3.301 1.00 0.00 H new ATOM 0 HA LEU A 30 12.486 2.082 5.047 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.502 2.490 2.038 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.836 1.922 3.021 1.00 0.00 H new ATOM 0 HG LEU A 30 11.296 0.338 3.041 1.00 0.00 H new ATOM 0 HD11 LEU A 30 12.020 -0.893 1.034 1.00 0.00 H new ATOM 0 HD12 LEU A 30 11.647 0.809 0.667 1.00 0.00 H new ATOM 0 HD13 LEU A 30 13.341 0.277 0.799 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.889 -1.531 3.253 1.00 0.00 H new ATOM 0 HD22 LEU A 30 14.244 -0.387 3.105 1.00 0.00 H new ATOM 0 HD23 LEU A 30 13.150 -0.295 4.506 1.00 0.00 H new ATOM 430 N TYR A 31 11.860 4.917 3.529 1.00 0.00 N ATOM 431 CA TYR A 31 12.188 6.337 3.506 1.00 0.00 C ATOM 432 C TYR A 31 12.290 6.896 4.921 1.00 0.00 C ATOM 433 O TYR A 31 11.286 7.038 5.618 1.00 0.00 O ATOM 434 CB TYR A 31 11.134 7.113 2.714 1.00 0.00 C ATOM 435 CG TYR A 31 11.637 8.427 2.161 1.00 0.00 C ATOM 436 CD1 TYR A 31 12.825 8.493 1.444 1.00 0.00 C ATOM 437 CD2 TYR A 31 10.923 9.603 2.355 1.00 0.00 C ATOM 438 CE1 TYR A 31 13.289 9.692 0.938 1.00 0.00 C ATOM 439 CE2 TYR A 31 11.378 10.806 1.851 1.00 0.00 C ATOM 440 CZ TYR A 31 12.562 10.845 1.144 1.00 0.00 C ATOM 441 OH TYR A 31 13.020 12.041 0.640 1.00 0.00 O ATOM 0 H TYR A 31 11.032 4.667 2.989 1.00 0.00 H new ATOM 0 HA TYR A 31 13.156 6.452 3.019 1.00 0.00 H new ATOM 0 HB2 TYR A 31 10.782 6.493 1.890 1.00 0.00 H new ATOM 0 HB3 TYR A 31 10.276 7.304 3.358 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.396 7.591 1.279 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.996 9.576 2.909 1.00 0.00 H new ATOM 0 HE1 TYR A 31 14.216 9.726 0.384 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.810 11.711 2.010 1.00 0.00 H new ATOM 0 HH TYR A 31 12.391 12.756 0.872 1.00 0.00 H new ATOM 451 N GLU A 32 13.512 7.213 5.339 1.00 0.00 N ATOM 452 CA GLU A 32 13.746 7.756 6.672 1.00 0.00 C ATOM 453 C GLU A 32 12.606 8.681 7.090 1.00 0.00 C ATOM 454 O GLU A 32 12.148 8.641 8.232 1.00 0.00 O ATOM 455 CB GLU A 32 15.074 8.515 6.712 1.00 0.00 C ATOM 456 CG GLU A 32 15.341 9.206 8.038 1.00 0.00 C ATOM 457 CD GLU A 32 15.932 8.271 9.075 1.00 0.00 C ATOM 458 OE1 GLU A 32 16.594 7.289 8.680 1.00 0.00 O ATOM 459 OE2 GLU A 32 15.733 8.522 10.282 1.00 0.00 O ATOM 0 H GLU A 32 14.354 7.103 4.774 1.00 0.00 H new ATOM 0 HA GLU A 32 13.791 6.923 7.373 1.00 0.00 H new ATOM 0 HB2 GLU A 32 15.887 7.819 6.505 1.00 0.00 H new ATOM 0 HB3 GLU A 32 15.081 9.260 5.916 1.00 0.00 H new ATOM 0 HG2 GLU A 32 16.022 10.041 7.877 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.409 9.624 8.420 1.00 0.00 H new ATOM 466 N GLN A 33 12.155 9.514 6.157 1.00 0.00 N ATOM 467 CA GLN A 33 11.071 10.449 6.429 1.00 0.00 C ATOM 468 C GLN A 33 9.928 9.759 7.166 1.00 0.00 C ATOM 469 O GLN A 33 9.465 10.236 8.201 1.00 0.00 O ATOM 470 CB GLN A 33 10.557 11.060 5.124 1.00 0.00 C ATOM 471 CG GLN A 33 10.017 12.472 5.285 1.00 0.00 C ATOM 472 CD GLN A 33 10.918 13.350 6.131 1.00 0.00 C ATOM 473 OE1 GLN A 33 10.554 13.752 7.236 1.00 0.00 O ATOM 474 NE2 GLN A 33 12.104 13.652 5.614 1.00 0.00 N ATOM 0 H GLN A 33 12.524 9.560 5.207 1.00 0.00 H new ATOM 0 HA GLN A 33 11.461 11.243 7.065 1.00 0.00 H new ATOM 0 HB2 GLN A 33 11.366 11.070 4.394 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.771 10.423 4.719 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.896 12.925 4.301 1.00 0.00 H new ATOM 0 HG3 GLN A 33 9.028 12.429 5.740 1.00 0.00 H new ATOM 0 HE21 GLN A 33 12.365 13.297 4.694 1.00 0.00 H new ATOM 0 HE22 GLN A 33 12.754 14.239 6.137 1.00 0.00 H new ATOM 483 N GLY A 34 9.476 8.632 6.623 1.00 0.00 N ATOM 484 CA GLY A 34 8.390 7.895 7.242 1.00 0.00 C ATOM 485 C GLY A 34 7.084 8.664 7.227 1.00 0.00 C ATOM 486 O GLY A 34 6.448 8.841 8.266 1.00 0.00 O ATOM 0 H GLY A 34 9.842 8.217 5.766 1.00 0.00 H new ATOM 0 HA2 GLY A 34 8.256 6.947 6.721 1.00 0.00 H new ATOM 0 HA3 GLY A 34 8.657 7.658 8.272 1.00 0.00 H new ATOM 490 N ARG A 35 6.683 9.123 6.046 1.00 0.00 N ATOM 491 CA ARG A 35 5.446 9.880 5.900 1.00 0.00 C ATOM 492 C ARG A 35 5.014 9.940 4.437 1.00 0.00 C ATOM 493 O ARG A 35 5.631 9.318 3.572 1.00 0.00 O ATOM 494 CB ARG A 35 5.622 11.297 6.450 1.00 0.00 C ATOM 495 CG ARG A 35 6.225 12.268 5.448 1.00 0.00 C ATOM 496 CD ARG A 35 6.734 13.527 6.131 1.00 0.00 C ATOM 497 NE ARG A 35 5.653 14.293 6.745 1.00 0.00 N ATOM 498 CZ ARG A 35 5.733 15.591 7.017 1.00 0.00 C ATOM 499 NH1 ARG A 35 6.839 16.264 6.730 1.00 0.00 N ATOM 500 NH2 ARG A 35 4.706 16.218 7.576 1.00 0.00 N ATOM 0 H ARG A 35 7.197 8.984 5.176 1.00 0.00 H new ATOM 0 HA ARG A 35 4.669 9.371 6.470 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.652 11.676 6.772 1.00 0.00 H new ATOM 0 HB3 ARG A 35 6.258 11.258 7.334 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.045 11.783 4.918 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.476 12.535 4.702 1.00 0.00 H new ATOM 0 HD2 ARG A 35 7.464 13.256 6.893 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.251 14.151 5.402 1.00 0.00 H new ATOM 0 HE ARG A 35 4.788 13.804 6.978 1.00 0.00 H new ATOM 0 HH11 ARG A 35 7.630 15.785 6.300 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.899 17.260 6.940 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.854 15.703 7.798 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.769 17.215 7.784 1.00 0.00 H new ATOM 514 N ASP A 36 3.952 10.692 4.170 1.00 0.00 N ATOM 515 CA ASP A 36 3.439 10.835 2.813 1.00 0.00 C ATOM 516 C ASP A 36 4.283 11.821 2.013 1.00 0.00 C ATOM 517 O ASP A 36 3.752 12.685 1.314 1.00 0.00 O ATOM 518 CB ASP A 36 1.981 11.298 2.842 1.00 0.00 C ATOM 519 CG ASP A 36 1.738 12.380 3.876 1.00 0.00 C ATOM 520 OD1 ASP A 36 2.369 13.453 3.771 1.00 0.00 O ATOM 521 OD2 ASP A 36 0.918 12.154 4.789 1.00 0.00 O ATOM 0 H ASP A 36 3.430 11.212 4.875 1.00 0.00 H new ATOM 0 HA ASP A 36 3.493 9.861 2.327 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.702 11.672 1.857 1.00 0.00 H new ATOM 0 HB3 ASP A 36 1.336 10.445 3.054 1.00 0.00 H new ATOM 526 N SER A 37 5.601 11.688 2.120 1.00 0.00 N ATOM 527 CA SER A 37 6.519 12.571 1.411 1.00 0.00 C ATOM 528 C SER A 37 7.189 11.840 0.251 1.00 0.00 C ATOM 529 O SER A 37 7.966 10.907 0.456 1.00 0.00 O ATOM 530 CB SER A 37 7.582 13.113 2.369 1.00 0.00 C ATOM 531 OG SER A 37 8.028 14.395 1.963 1.00 0.00 O ATOM 0 H SER A 37 6.057 10.977 2.691 1.00 0.00 H new ATOM 0 HA SER A 37 5.944 13.405 1.009 1.00 0.00 H new ATOM 0 HB2 SER A 37 7.172 13.170 3.377 1.00 0.00 H new ATOM 0 HB3 SER A 37 8.427 12.425 2.406 1.00 0.00 H new ATOM 0 HG SER A 37 8.705 14.720 2.592 1.00 0.00 H new ATOM 537 N PHE A 38 6.882 12.271 -0.968 1.00 0.00 N ATOM 538 CA PHE A 38 7.452 11.658 -2.162 1.00 0.00 C ATOM 539 C PHE A 38 7.988 12.721 -3.116 1.00 0.00 C ATOM 540 O PHE A 38 7.757 13.914 -2.924 1.00 0.00 O ATOM 541 CB PHE A 38 6.402 10.801 -2.872 1.00 0.00 C ATOM 542 CG PHE A 38 5.526 10.024 -1.932 1.00 0.00 C ATOM 543 CD1 PHE A 38 4.610 10.675 -1.121 1.00 0.00 C ATOM 544 CD2 PHE A 38 5.618 8.644 -1.859 1.00 0.00 C ATOM 545 CE1 PHE A 38 3.802 9.963 -0.254 1.00 0.00 C ATOM 546 CE2 PHE A 38 4.812 7.927 -0.995 1.00 0.00 C ATOM 547 CZ PHE A 38 3.904 8.587 -0.191 1.00 0.00 C ATOM 0 H PHE A 38 6.242 13.043 -1.155 1.00 0.00 H new ATOM 0 HA PHE A 38 8.281 11.022 -1.853 1.00 0.00 H new ATOM 0 HB2 PHE A 38 5.776 11.445 -3.490 1.00 0.00 H new ATOM 0 HB3 PHE A 38 6.906 10.106 -3.544 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.526 11.751 -1.167 1.00 0.00 H new ATOM 0 HD2 PHE A 38 6.327 8.122 -2.484 1.00 0.00 H new ATOM 0 HE1 PHE A 38 3.092 10.482 0.373 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.892 6.851 -0.949 1.00 0.00 H new ATOM 0 HZ PHE A 38 3.275 8.028 0.486 1.00 0.00 H new ATOM 557 N GLU A 39 8.706 12.278 -4.143 1.00 0.00 N ATOM 558 CA GLU A 39 9.276 13.191 -5.127 1.00 0.00 C ATOM 559 C GLU A 39 8.593 13.027 -6.482 1.00 0.00 C ATOM 560 O GLU A 39 7.986 11.994 -6.762 1.00 0.00 O ATOM 561 CB GLU A 39 10.780 12.949 -5.269 1.00 0.00 C ATOM 562 CG GLU A 39 11.557 14.181 -5.701 1.00 0.00 C ATOM 563 CD GLU A 39 13.044 14.058 -5.430 1.00 0.00 C ATOM 564 OE1 GLU A 39 13.423 13.261 -4.547 1.00 0.00 O ATOM 565 OE2 GLU A 39 13.829 14.760 -6.103 1.00 0.00 O ATOM 0 H GLU A 39 8.907 11.293 -4.315 1.00 0.00 H new ATOM 0 HA GLU A 39 9.111 14.210 -4.777 1.00 0.00 H new ATOM 0 HB2 GLU A 39 11.174 12.597 -4.316 1.00 0.00 H new ATOM 0 HB3 GLU A 39 10.944 12.153 -5.995 1.00 0.00 H new ATOM 0 HG2 GLU A 39 11.398 14.351 -6.766 1.00 0.00 H new ATOM 0 HG3 GLU A 39 11.167 15.054 -5.177 1.00 0.00 H new ATOM 572 N ASP A 40 8.698 14.054 -7.318 1.00 0.00 N ATOM 573 CA ASP A 40 8.091 14.025 -8.644 1.00 0.00 C ATOM 574 C ASP A 40 8.138 12.618 -9.232 1.00 0.00 C ATOM 575 O ASP A 40 7.166 12.152 -9.826 1.00 0.00 O ATOM 576 CB ASP A 40 8.806 15.005 -9.576 1.00 0.00 C ATOM 577 CG ASP A 40 7.949 15.406 -10.761 1.00 0.00 C ATOM 578 OD1 ASP A 40 6.862 15.980 -10.541 1.00 0.00 O ATOM 579 OD2 ASP A 40 8.366 15.145 -11.909 1.00 0.00 O ATOM 0 H ASP A 40 9.197 14.917 -7.101 1.00 0.00 H new ATOM 0 HA ASP A 40 7.047 14.324 -8.546 1.00 0.00 H new ATOM 0 HB2 ASP A 40 9.086 15.897 -9.015 1.00 0.00 H new ATOM 0 HB3 ASP A 40 9.730 14.552 -9.936 1.00 0.00 H new ATOM 584 N GLU A 41 9.273 11.949 -9.062 1.00 0.00 N ATOM 585 CA GLU A 41 9.446 10.596 -9.578 1.00 0.00 C ATOM 586 C GLU A 41 10.589 9.882 -8.863 1.00 0.00 C ATOM 587 O GLU A 41 11.323 10.488 -8.083 1.00 0.00 O ATOM 588 CB GLU A 41 9.715 10.631 -11.084 1.00 0.00 C ATOM 589 CG GLU A 41 8.453 10.709 -11.926 1.00 0.00 C ATOM 590 CD GLU A 41 8.698 10.352 -13.380 1.00 0.00 C ATOM 591 OE1 GLU A 41 9.591 10.967 -13.999 1.00 0.00 O ATOM 592 OE2 GLU A 41 7.996 9.458 -13.897 1.00 0.00 O ATOM 0 H GLU A 41 10.086 12.321 -8.571 1.00 0.00 H new ATOM 0 HA GLU A 41 8.524 10.044 -9.393 1.00 0.00 H new ATOM 0 HB2 GLU A 41 10.347 11.489 -11.312 1.00 0.00 H new ATOM 0 HB3 GLU A 41 10.275 9.739 -11.365 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.702 10.036 -11.512 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.043 11.717 -11.867 1.00 0.00 H new ATOM 599 N GLY A 42 10.734 8.589 -9.135 1.00 0.00 N ATOM 600 CA GLY A 42 11.789 7.813 -8.509 1.00 0.00 C ATOM 601 C GLY A 42 11.252 6.789 -7.528 1.00 0.00 C ATOM 602 O GLY A 42 10.053 6.751 -7.255 1.00 0.00 O ATOM 0 H GLY A 42 10.140 8.065 -9.778 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.368 7.304 -9.280 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.471 8.486 -7.990 1.00 0.00 H new ATOM 606 N ARG A 43 12.142 5.956 -6.999 1.00 0.00 N ATOM 607 CA ARG A 43 11.750 4.925 -6.045 1.00 0.00 C ATOM 608 C ARG A 43 10.816 5.495 -4.982 1.00 0.00 C ATOM 609 O ARG A 43 9.856 4.843 -4.571 1.00 0.00 O ATOM 610 CB ARG A 43 12.987 4.319 -5.380 1.00 0.00 C ATOM 611 CG ARG A 43 13.802 5.322 -4.580 1.00 0.00 C ATOM 612 CD ARG A 43 15.277 4.952 -4.561 1.00 0.00 C ATOM 613 NE ARG A 43 15.855 4.937 -5.902 1.00 0.00 N ATOM 614 CZ ARG A 43 17.156 5.060 -6.143 1.00 0.00 C ATOM 615 NH1 ARG A 43 18.009 5.206 -5.139 1.00 0.00 N ATOM 616 NH2 ARG A 43 17.605 5.036 -7.392 1.00 0.00 N ATOM 0 H ARG A 43 13.139 5.975 -7.215 1.00 0.00 H new ATOM 0 HA ARG A 43 11.219 4.144 -6.590 1.00 0.00 H new ATOM 0 HB2 ARG A 43 12.675 3.509 -4.721 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.622 3.878 -6.148 1.00 0.00 H new ATOM 0 HG2 ARG A 43 13.681 6.316 -5.010 1.00 0.00 H new ATOM 0 HG3 ARG A 43 13.424 5.368 -3.559 1.00 0.00 H new ATOM 0 HD2 ARG A 43 15.821 5.663 -3.940 1.00 0.00 H new ATOM 0 HD3 ARG A 43 15.399 3.970 -4.103 1.00 0.00 H new ATOM 0 HE ARG A 43 15.226 4.826 -6.697 1.00 0.00 H new ATOM 0 HH11 ARG A 43 17.667 5.224 -4.178 1.00 0.00 H new ATOM 0 HH12 ARG A 43 19.007 5.300 -5.327 1.00 0.00 H new ATOM 0 HH21 ARG A 43 16.951 4.923 -8.167 1.00 0.00 H new ATOM 0 HH22 ARG A 43 18.604 5.130 -7.577 1.00 0.00 H new ATOM 630 N TRP A 44 11.104 6.714 -4.541 1.00 0.00 N ATOM 631 CA TRP A 44 10.290 7.371 -3.525 1.00 0.00 C ATOM 632 C TRP A 44 9.183 8.200 -4.167 1.00 0.00 C ATOM 633 O TRP A 44 8.951 9.346 -3.783 1.00 0.00 O ATOM 634 CB TRP A 44 11.163 8.262 -2.640 1.00 0.00 C ATOM 635 CG TRP A 44 12.422 7.591 -2.180 1.00 0.00 C ATOM 636 CD1 TRP A 44 13.699 8.044 -2.346 1.00 0.00 C ATOM 637 CD2 TRP A 44 12.523 6.346 -1.480 1.00 0.00 C ATOM 638 NE1 TRP A 44 14.589 7.155 -1.792 1.00 0.00 N ATOM 639 CE2 TRP A 44 13.893 6.106 -1.254 1.00 0.00 C ATOM 640 CE3 TRP A 44 11.591 5.412 -1.022 1.00 0.00 C ATOM 641 CZ2 TRP A 44 14.349 4.970 -0.590 1.00 0.00 C ATOM 642 CZ3 TRP A 44 12.045 4.285 -0.364 1.00 0.00 C ATOM 643 CH2 TRP A 44 13.414 4.072 -0.152 1.00 0.00 C ATOM 0 H TRP A 44 11.895 7.267 -4.871 1.00 0.00 H new ATOM 0 HA TRP A 44 9.829 6.599 -2.909 1.00 0.00 H new ATOM 0 HB2 TRP A 44 11.422 9.166 -3.190 1.00 0.00 H new ATOM 0 HB3 TRP A 44 10.586 8.573 -1.769 1.00 0.00 H new ATOM 0 HD1 TRP A 44 13.970 8.965 -2.840 1.00 0.00 H new ATOM 0 HE1 TRP A 44 15.604 7.260 -1.783 1.00 0.00 H new ATOM 0 HE3 TRP A 44 10.534 5.568 -1.179 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 15.404 4.804 -0.426 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 11.333 3.556 -0.007 1.00 0.00 H new ATOM 0 HH2 TRP A 44 13.737 3.182 0.367 1.00 0.00 H new ATOM 654 N ARG A 45 8.501 7.613 -5.145 1.00 0.00 N ATOM 655 CA ARG A 45 7.419 8.298 -5.840 1.00 0.00 C ATOM 656 C ARG A 45 6.060 7.811 -5.346 1.00 0.00 C ATOM 657 O ARG A 45 5.827 6.607 -5.224 1.00 0.00 O ATOM 658 CB ARG A 45 7.533 8.078 -7.350 1.00 0.00 C ATOM 659 CG ARG A 45 7.205 6.659 -7.784 1.00 0.00 C ATOM 660 CD ARG A 45 7.140 6.541 -9.299 1.00 0.00 C ATOM 661 NE ARG A 45 6.714 5.211 -9.727 1.00 0.00 N ATOM 662 CZ ARG A 45 6.189 4.956 -10.920 1.00 0.00 C ATOM 663 NH1 ARG A 45 6.027 5.935 -11.800 1.00 0.00 N ATOM 664 NH2 ARG A 45 5.825 3.720 -11.236 1.00 0.00 N ATOM 0 H ARG A 45 8.679 6.664 -5.474 1.00 0.00 H new ATOM 0 HA ARG A 45 7.503 9.364 -5.627 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.863 8.769 -7.861 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.546 8.322 -7.669 1.00 0.00 H new ATOM 0 HG2 ARG A 45 7.960 5.975 -7.397 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.250 6.357 -7.353 1.00 0.00 H new ATOM 0 HD2 ARG A 45 6.449 7.287 -9.691 1.00 0.00 H new ATOM 0 HD3 ARG A 45 8.120 6.761 -9.722 1.00 0.00 H new ATOM 0 HE ARG A 45 6.826 4.436 -9.074 1.00 0.00 H new ATOM 0 HH11 ARG A 45 6.306 6.887 -11.561 1.00 0.00 H new ATOM 0 HH12 ARG A 45 5.624 5.736 -12.715 1.00 0.00 H new ATOM 0 HH21 ARG A 45 5.948 2.964 -10.562 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.422 3.526 -12.153 1.00 0.00 H new ATOM 678 N LEU A 46 5.167 8.753 -5.061 1.00 0.00 N ATOM 679 CA LEU A 46 3.831 8.420 -4.579 1.00 0.00 C ATOM 680 C LEU A 46 3.046 7.651 -5.637 1.00 0.00 C ATOM 681 O LEU A 46 2.475 8.244 -6.553 1.00 0.00 O ATOM 682 CB LEU A 46 3.076 9.692 -4.191 1.00 0.00 C ATOM 683 CG LEU A 46 2.038 9.544 -3.079 1.00 0.00 C ATOM 684 CD1 LEU A 46 1.615 10.908 -2.557 1.00 0.00 C ATOM 685 CD2 LEU A 46 0.830 8.763 -3.577 1.00 0.00 C ATOM 0 H LEU A 46 5.344 9.753 -5.155 1.00 0.00 H new ATOM 0 HA LEU A 46 3.937 7.785 -3.699 1.00 0.00 H new ATOM 0 HB2 LEU A 46 3.804 10.443 -3.883 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.575 10.078 -5.079 1.00 0.00 H new ATOM 0 HG LEU A 46 2.491 8.989 -2.258 1.00 0.00 H new ATOM 0 HD11 LEU A 46 0.876 10.782 -1.766 1.00 0.00 H new ATOM 0 HD12 LEU A 46 2.485 11.432 -2.160 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.181 11.490 -3.370 1.00 0.00 H new ATOM 0 HD21 LEU A 46 0.101 8.667 -2.772 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.376 9.290 -4.416 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.146 7.771 -3.900 1.00 0.00 H new ATOM 697 N ILE A 47 3.021 6.329 -5.504 1.00 0.00 N ATOM 698 CA ILE A 47 2.304 5.481 -6.447 1.00 0.00 C ATOM 699 C ILE A 47 0.874 5.228 -5.981 1.00 0.00 C ATOM 700 O ILE A 47 0.648 4.724 -4.880 1.00 0.00 O ATOM 701 CB ILE A 47 3.015 4.129 -6.642 1.00 0.00 C ATOM 702 CG1 ILE A 47 4.425 4.344 -7.193 1.00 0.00 C ATOM 703 CG2 ILE A 47 2.208 3.234 -7.571 1.00 0.00 C ATOM 704 CD1 ILE A 47 5.198 3.060 -7.395 1.00 0.00 C ATOM 0 H ILE A 47 3.489 5.823 -4.752 1.00 0.00 H new ATOM 0 HA ILE A 47 2.285 6.013 -7.398 1.00 0.00 H new ATOM 0 HB ILE A 47 3.095 3.635 -5.674 1.00 0.00 H new ATOM 0 HG12 ILE A 47 4.358 4.871 -8.145 1.00 0.00 H new ATOM 0 HG13 ILE A 47 4.979 4.988 -6.510 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.724 2.282 -7.698 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.222 3.057 -7.141 1.00 0.00 H new ATOM 0 HG23 ILE A 47 2.099 3.720 -8.540 1.00 0.00 H new ATOM 0 HD11 ILE A 47 6.189 3.290 -7.788 1.00 0.00 H new ATOM 0 HD12 ILE A 47 5.297 2.541 -6.442 1.00 0.00 H new ATOM 0 HD13 ILE A 47 4.666 2.423 -8.102 1.00 0.00 H new ATOM 716 N LEU A 48 -0.089 5.579 -6.826 1.00 0.00 N ATOM 717 CA LEU A 48 -1.499 5.389 -6.502 1.00 0.00 C ATOM 718 C LEU A 48 -2.077 4.201 -7.265 1.00 0.00 C ATOM 719 O LEU A 48 -1.707 3.946 -8.411 1.00 0.00 O ATOM 720 CB LEU A 48 -2.293 6.655 -6.829 1.00 0.00 C ATOM 721 CG LEU A 48 -1.908 7.910 -6.044 1.00 0.00 C ATOM 722 CD1 LEU A 48 -2.415 9.157 -6.750 1.00 0.00 C ATOM 723 CD2 LEU A 48 -2.453 7.839 -4.625 1.00 0.00 C ATOM 0 H LEU A 48 0.081 5.997 -7.741 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.577 5.185 -5.434 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -2.179 6.867 -7.892 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -3.350 6.452 -6.655 1.00 0.00 H new ATOM 0 HG LEU A 48 -0.821 7.964 -5.992 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.132 10.040 -6.177 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -1.976 9.215 -7.746 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.501 9.112 -6.834 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.170 8.740 -4.081 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -3.540 7.761 -4.656 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -2.041 6.965 -4.120 1.00 0.00 H new ATOM 735 N CYS A 49 -2.989 3.479 -6.622 1.00 0.00 N ATOM 736 CA CYS A 49 -3.621 2.319 -7.239 1.00 0.00 C ATOM 737 C CYS A 49 -4.100 2.648 -8.650 1.00 0.00 C ATOM 738 O CYS A 49 -4.402 3.799 -8.962 1.00 0.00 O ATOM 739 CB CYS A 49 -4.798 1.840 -6.387 1.00 0.00 C ATOM 740 SG CYS A 49 -5.633 0.359 -7.039 1.00 0.00 S ATOM 0 H CYS A 49 -3.307 3.677 -5.673 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.880 1.522 -7.302 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.441 1.629 -5.379 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.525 2.648 -6.305 1.00 0.00 H new ATOM 0 HG CYS A 49 -6.298 -0.220 -6.084 1.00 0.00 H new ATOM 745 N ALA A 50 -4.168 1.627 -9.499 1.00 0.00 N ATOM 746 CA ALA A 50 -4.612 1.806 -10.875 1.00 0.00 C ATOM 747 C ALA A 50 -6.029 1.276 -11.068 1.00 0.00 C ATOM 748 O ALA A 50 -6.864 1.922 -11.702 1.00 0.00 O ATOM 749 CB ALA A 50 -3.653 1.115 -11.834 1.00 0.00 C ATOM 0 H ALA A 50 -3.921 0.667 -9.257 1.00 0.00 H new ATOM 0 HA ALA A 50 -4.619 2.874 -11.092 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -3.997 1.257 -12.858 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.657 1.543 -11.723 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.617 0.049 -11.608 1.00 0.00 H new ATOM 755 N THR A 51 -6.294 0.096 -10.517 1.00 0.00 N ATOM 756 CA THR A 51 -7.610 -0.522 -10.630 1.00 0.00 C ATOM 757 C THR A 51 -8.701 0.409 -10.113 1.00 0.00 C ATOM 758 O THR A 51 -9.741 0.577 -10.750 1.00 0.00 O ATOM 759 CB THR A 51 -7.675 -1.851 -9.853 1.00 0.00 C ATOM 760 OG1 THR A 51 -6.740 -2.785 -10.403 1.00 0.00 O ATOM 761 CG2 THR A 51 -9.077 -2.439 -9.904 1.00 0.00 C ATOM 0 H THR A 51 -5.615 -0.451 -9.988 1.00 0.00 H new ATOM 0 HA THR A 51 -7.776 -0.720 -11.689 1.00 0.00 H new ATOM 0 HB THR A 51 -7.420 -1.652 -8.812 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.935 -3.683 -10.062 1.00 0.00 H new ATOM 0 HG21 THR A 51 -9.099 -3.377 -9.349 1.00 0.00 H new ATOM 0 HG22 THR A 51 -9.782 -1.737 -9.459 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.356 -2.625 -10.941 1.00 0.00 H new ATOM 769 N CYS A 52 -8.456 1.014 -8.955 1.00 0.00 N ATOM 770 CA CYS A 52 -9.418 1.929 -8.352 1.00 0.00 C ATOM 771 C CYS A 52 -8.813 3.321 -8.186 1.00 0.00 C ATOM 772 O CYS A 52 -9.446 4.326 -8.507 1.00 0.00 O ATOM 773 CB CYS A 52 -9.879 1.396 -6.995 1.00 0.00 C ATOM 774 SG CYS A 52 -8.660 1.613 -5.658 1.00 0.00 S ATOM 0 H CYS A 52 -7.600 0.887 -8.416 1.00 0.00 H new ATOM 0 HA CYS A 52 -10.279 2.002 -9.017 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -10.804 1.899 -6.714 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -10.110 0.335 -7.093 1.00 0.00 H new ATOM 0 HG CYS A 52 -7.500 1.181 -6.054 1.00 0.00 H new ATOM 779 N GLY A 53 -7.584 3.370 -7.682 1.00 0.00 N ATOM 780 CA GLY A 53 -6.915 4.642 -7.482 1.00 0.00 C ATOM 781 C GLY A 53 -7.345 5.329 -6.201 1.00 0.00 C ATOM 782 O GLY A 53 -7.811 6.468 -6.226 1.00 0.00 O ATOM 0 H GLY A 53 -7.040 2.552 -7.409 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -5.837 4.482 -7.461 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -7.124 5.296 -8.329 1.00 0.00 H new ATOM 786 N SER A 54 -7.192 4.634 -5.078 1.00 0.00 N ATOM 787 CA SER A 54 -7.574 5.182 -3.782 1.00 0.00 C ATOM 788 C SER A 54 -6.383 5.203 -2.829 1.00 0.00 C ATOM 789 O SER A 54 -6.128 6.203 -2.157 1.00 0.00 O ATOM 790 CB SER A 54 -8.713 4.362 -3.174 1.00 0.00 C ATOM 791 OG SER A 54 -9.822 4.298 -4.054 1.00 0.00 O ATOM 0 H SER A 54 -6.806 3.691 -5.040 1.00 0.00 H new ATOM 0 HA SER A 54 -7.914 6.206 -3.934 1.00 0.00 H new ATOM 0 HB2 SER A 54 -8.362 3.354 -2.953 1.00 0.00 H new ATOM 0 HB3 SER A 54 -9.021 4.807 -2.228 1.00 0.00 H new ATOM 0 HG SER A 54 -9.717 3.533 -4.657 1.00 0.00 H new ATOM 797 N HIS A 55 -5.655 4.091 -2.776 1.00 0.00 N ATOM 798 CA HIS A 55 -4.490 3.981 -1.906 1.00 0.00 C ATOM 799 C HIS A 55 -3.269 4.633 -2.548 1.00 0.00 C ATOM 800 O HIS A 55 -3.162 4.702 -3.772 1.00 0.00 O ATOM 801 CB HIS A 55 -4.195 2.514 -1.596 1.00 0.00 C ATOM 802 CG HIS A 55 -5.272 1.842 -0.800 1.00 0.00 C ATOM 803 ND1 HIS A 55 -5.028 0.789 0.057 1.00 0.00 N ATOM 804 CD2 HIS A 55 -6.602 2.079 -0.733 1.00 0.00 C ATOM 805 CE1 HIS A 55 -6.163 0.408 0.616 1.00 0.00 C ATOM 806 NE2 HIS A 55 -7.134 1.175 0.153 1.00 0.00 N ATOM 0 H HIS A 55 -5.852 3.254 -3.325 1.00 0.00 H new ATOM 0 HA HIS A 55 -4.712 4.503 -0.975 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.056 1.974 -2.533 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.255 2.449 -1.048 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -7.145 2.839 -1.276 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -6.278 -0.394 1.330 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -8.118 1.107 0.412 1.00 0.00 H new ATOM 815 N GLY A 56 -2.351 5.110 -1.713 1.00 0.00 N ATOM 816 CA GLY A 56 -1.150 5.751 -2.218 1.00 0.00 C ATOM 817 C GLY A 56 0.053 5.511 -1.328 1.00 0.00 C ATOM 818 O GLY A 56 0.028 5.830 -0.139 1.00 0.00 O ATOM 0 H GLY A 56 -2.417 5.064 -0.696 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -0.937 5.378 -3.220 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -1.324 6.823 -2.307 1.00 0.00 H new ATOM 822 N THR A 57 1.110 4.947 -1.903 1.00 0.00 N ATOM 823 CA THR A 57 2.327 4.662 -1.154 1.00 0.00 C ATOM 824 C THR A 57 3.554 4.711 -2.058 1.00 0.00 C ATOM 825 O THR A 57 3.433 4.786 -3.281 1.00 0.00 O ATOM 826 CB THR A 57 2.259 3.281 -0.475 1.00 0.00 C ATOM 827 OG1 THR A 57 3.254 3.190 0.551 1.00 0.00 O ATOM 828 CG2 THR A 57 2.466 2.168 -1.490 1.00 0.00 C ATOM 0 H THR A 57 1.148 4.678 -2.886 1.00 0.00 H new ATOM 0 HA THR A 57 2.413 5.432 -0.387 1.00 0.00 H new ATOM 0 HB THR A 57 1.270 3.167 -0.032 1.00 0.00 H new ATOM 0 HG1 THR A 57 2.937 3.650 1.356 1.00 0.00 H new ATOM 0 HG21 THR A 57 2.414 1.202 -0.987 1.00 0.00 H new ATOM 0 HG22 THR A 57 1.689 2.222 -2.253 1.00 0.00 H new ATOM 0 HG23 THR A 57 3.444 2.280 -1.959 1.00 0.00 H new ATOM 836 N HIS A 58 4.734 4.668 -1.448 1.00 0.00 N ATOM 837 CA HIS A 58 5.984 4.706 -2.199 1.00 0.00 C ATOM 838 C HIS A 58 6.125 3.470 -3.082 1.00 0.00 C ATOM 839 O HIS A 58 5.238 2.617 -3.119 1.00 0.00 O ATOM 840 CB HIS A 58 7.174 4.803 -1.244 1.00 0.00 C ATOM 841 CG HIS A 58 7.007 5.846 -0.182 1.00 0.00 C ATOM 842 ND1 HIS A 58 6.164 5.691 0.898 1.00 0.00 N ATOM 843 CD2 HIS A 58 7.581 7.063 -0.038 1.00 0.00 C ATOM 844 CE1 HIS A 58 6.225 6.768 1.660 1.00 0.00 C ATOM 845 NE2 HIS A 58 7.079 7.616 1.114 1.00 0.00 N ATOM 0 H HIS A 58 4.851 4.607 -0.437 1.00 0.00 H new ATOM 0 HA HIS A 58 5.968 5.588 -2.839 1.00 0.00 H new ATOM 0 HB2 HIS A 58 7.328 3.834 -0.769 1.00 0.00 H new ATOM 0 HB3 HIS A 58 8.074 5.023 -1.819 1.00 0.00 H new ATOM 0 HD2 HIS A 58 8.300 7.515 -0.705 1.00 0.00 H new ATOM 0 HE1 HIS A 58 5.671 6.928 2.573 1.00 0.00 H new ATOM 0 HE2 HIS A 58 7.325 8.533 1.488 1.00 0.00 H new ATOM 853 N ARG A 59 7.245 3.380 -3.792 1.00 0.00 N ATOM 854 CA ARG A 59 7.501 2.250 -4.676 1.00 0.00 C ATOM 855 C ARG A 59 8.013 1.048 -3.888 1.00 0.00 C ATOM 856 O ARG A 59 7.317 0.042 -3.749 1.00 0.00 O ATOM 857 CB ARG A 59 8.516 2.637 -5.754 1.00 0.00 C ATOM 858 CG ARG A 59 8.509 1.710 -6.958 1.00 0.00 C ATOM 859 CD ARG A 59 9.491 0.562 -6.783 1.00 0.00 C ATOM 860 NE ARG A 59 10.858 1.036 -6.587 1.00 0.00 N ATOM 861 CZ ARG A 59 11.893 0.229 -6.379 1.00 0.00 C ATOM 862 NH1 ARG A 59 11.716 -1.085 -6.341 1.00 0.00 N ATOM 863 NH2 ARG A 59 13.107 0.736 -6.209 1.00 0.00 N ATOM 0 H ARG A 59 7.990 4.077 -3.772 1.00 0.00 H new ATOM 0 HA ARG A 59 6.561 1.975 -5.154 1.00 0.00 H new ATOM 0 HB2 ARG A 59 8.309 3.654 -6.088 1.00 0.00 H new ATOM 0 HB3 ARG A 59 9.514 2.642 -5.316 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.505 1.312 -7.106 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.764 2.275 -7.855 1.00 0.00 H new ATOM 0 HD2 ARG A 59 9.191 -0.044 -5.928 1.00 0.00 H new ATOM 0 HD3 ARG A 59 9.454 -0.084 -7.660 1.00 0.00 H new ATOM 0 HE ARG A 59 11.028 2.041 -6.611 1.00 0.00 H new ATOM 0 HH11 ARG A 59 10.784 -1.478 -6.472 1.00 0.00 H new ATOM 0 HH12 ARG A 59 12.512 -1.702 -6.181 1.00 0.00 H new ATOM 0 HH21 ARG A 59 13.247 1.746 -6.238 1.00 0.00 H new ATOM 0 HH22 ARG A 59 13.901 0.116 -6.049 1.00 0.00 H new ATOM 877 N ASP A 60 9.233 1.160 -3.375 1.00 0.00 N ATOM 878 CA ASP A 60 9.839 0.083 -2.600 1.00 0.00 C ATOM 879 C ASP A 60 9.031 -0.199 -1.338 1.00 0.00 C ATOM 880 O ASP A 60 8.893 -1.349 -0.920 1.00 0.00 O ATOM 881 CB ASP A 60 11.279 0.441 -2.230 1.00 0.00 C ATOM 882 CG ASP A 60 12.133 -0.786 -1.976 1.00 0.00 C ATOM 883 OD1 ASP A 60 11.716 -1.893 -2.378 1.00 0.00 O ATOM 884 OD2 ASP A 60 13.218 -0.639 -1.376 1.00 0.00 O ATOM 0 H ASP A 60 9.822 1.986 -3.482 1.00 0.00 H new ATOM 0 HA ASP A 60 9.843 -0.817 -3.215 1.00 0.00 H new ATOM 0 HB2 ASP A 60 11.722 1.029 -3.034 1.00 0.00 H new ATOM 0 HB3 ASP A 60 11.277 1.069 -1.339 1.00 0.00 H new ATOM 889 N CYS A 61 8.499 0.859 -0.733 1.00 0.00 N ATOM 890 CA CYS A 61 7.706 0.726 0.483 1.00 0.00 C ATOM 891 C CYS A 61 6.659 -0.374 0.332 1.00 0.00 C ATOM 892 O CYS A 61 6.442 -1.168 1.248 1.00 0.00 O ATOM 893 CB CYS A 61 7.022 2.053 0.818 1.00 0.00 C ATOM 894 SG CYS A 61 6.098 2.038 2.387 1.00 0.00 S ATOM 0 H CYS A 61 8.603 1.818 -1.066 1.00 0.00 H new ATOM 0 HA CYS A 61 8.378 0.455 1.297 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.777 2.838 0.861 1.00 0.00 H new ATOM 0 HB3 CYS A 61 6.339 2.312 0.009 1.00 0.00 H new ATOM 0 HG CYS A 61 6.285 0.902 2.990 1.00 0.00 H new ATOM 899 N SER A 62 6.014 -0.415 -0.829 1.00 0.00 N ATOM 900 CA SER A 62 4.988 -1.415 -1.099 1.00 0.00 C ATOM 901 C SER A 62 5.613 -2.714 -1.597 1.00 0.00 C ATOM 902 O SER A 62 5.012 -3.443 -2.386 1.00 0.00 O ATOM 903 CB SER A 62 3.990 -0.887 -2.131 1.00 0.00 C ATOM 904 OG SER A 62 4.605 0.043 -3.006 1.00 0.00 O ATOM 0 H SER A 62 6.184 0.233 -1.598 1.00 0.00 H new ATOM 0 HA SER A 62 4.461 -1.620 -0.167 1.00 0.00 H new ATOM 0 HB2 SER A 62 3.583 -1.718 -2.707 1.00 0.00 H new ATOM 0 HB3 SER A 62 3.152 -0.412 -1.621 1.00 0.00 H new ATOM 0 HG SER A 62 4.712 0.902 -2.547 1.00 0.00 H new ATOM 910 N SER A 63 6.825 -2.998 -1.130 1.00 0.00 N ATOM 911 CA SER A 63 7.535 -4.207 -1.530 1.00 0.00 C ATOM 912 C SER A 63 7.227 -4.563 -2.981 1.00 0.00 C ATOM 913 O SER A 63 6.932 -5.715 -3.301 1.00 0.00 O ATOM 914 CB SER A 63 7.156 -5.373 -0.615 1.00 0.00 C ATOM 915 OG SER A 63 8.226 -6.293 -0.491 1.00 0.00 O ATOM 0 H SER A 63 7.336 -2.407 -0.474 1.00 0.00 H new ATOM 0 HA SER A 63 8.605 -4.017 -1.440 1.00 0.00 H new ATOM 0 HB2 SER A 63 6.883 -4.993 0.370 1.00 0.00 H new ATOM 0 HB3 SER A 63 6.279 -5.882 -1.014 1.00 0.00 H new ATOM 0 HG SER A 63 7.959 -7.028 0.100 1.00 0.00 H new ATOM 921 N LEU A 64 7.299 -3.565 -3.856 1.00 0.00 N ATOM 922 CA LEU A 64 7.028 -3.771 -5.274 1.00 0.00 C ATOM 923 C LEU A 64 8.267 -4.290 -5.996 1.00 0.00 C ATOM 924 O LEU A 64 9.305 -4.525 -5.377 1.00 0.00 O ATOM 925 CB LEU A 64 6.557 -2.466 -5.918 1.00 0.00 C ATOM 926 CG LEU A 64 5.136 -2.020 -5.573 1.00 0.00 C ATOM 927 CD1 LEU A 64 4.878 -0.612 -6.086 1.00 0.00 C ATOM 928 CD2 LEU A 64 4.118 -2.994 -6.147 1.00 0.00 C ATOM 0 H LEU A 64 7.543 -2.606 -3.608 1.00 0.00 H new ATOM 0 HA LEU A 64 6.239 -4.518 -5.363 1.00 0.00 H new ATOM 0 HB2 LEU A 64 7.246 -1.672 -5.628 1.00 0.00 H new ATOM 0 HB3 LEU A 64 6.630 -2.572 -7.000 1.00 0.00 H new ATOM 0 HG LEU A 64 5.031 -2.013 -4.488 1.00 0.00 H new ATOM 0 HD11 LEU A 64 3.862 -0.312 -5.831 1.00 0.00 H new ATOM 0 HD12 LEU A 64 5.586 0.078 -5.627 1.00 0.00 H new ATOM 0 HD13 LEU A 64 5.001 -0.591 -7.169 1.00 0.00 H new ATOM 0 HD21 LEU A 64 3.112 -2.661 -5.892 1.00 0.00 H new ATOM 0 HD22 LEU A 64 4.223 -3.033 -7.231 1.00 0.00 H new ATOM 0 HD23 LEU A 64 4.289 -3.986 -5.730 1.00 0.00 H new ATOM 940 N ARG A 65 8.152 -4.464 -7.308 1.00 0.00 N ATOM 941 CA ARG A 65 9.264 -4.954 -8.114 1.00 0.00 C ATOM 942 C ARG A 65 10.015 -3.796 -8.766 1.00 0.00 C ATOM 943 O ARG A 65 9.505 -2.681 -8.883 1.00 0.00 O ATOM 944 CB ARG A 65 8.757 -5.916 -9.190 1.00 0.00 C ATOM 945 CG ARG A 65 8.751 -7.372 -8.751 1.00 0.00 C ATOM 946 CD ARG A 65 7.916 -7.572 -7.496 1.00 0.00 C ATOM 947 NE ARG A 65 6.515 -7.844 -7.809 1.00 0.00 N ATOM 948 CZ ARG A 65 5.520 -7.652 -6.950 1.00 0.00 C ATOM 949 NH1 ARG A 65 5.770 -7.190 -5.733 1.00 0.00 N ATOM 950 NH2 ARG A 65 4.272 -7.923 -7.309 1.00 0.00 N ATOM 0 H ARG A 65 7.300 -4.273 -7.836 1.00 0.00 H new ATOM 0 HA ARG A 65 9.951 -5.485 -7.455 1.00 0.00 H new ATOM 0 HB2 ARG A 65 7.746 -5.627 -9.476 1.00 0.00 H new ATOM 0 HB3 ARG A 65 9.381 -5.816 -10.078 1.00 0.00 H new ATOM 0 HG2 ARG A 65 8.357 -7.994 -9.555 1.00 0.00 H new ATOM 0 HG3 ARG A 65 9.773 -7.701 -8.565 1.00 0.00 H new ATOM 0 HD2 ARG A 65 8.325 -8.399 -6.916 1.00 0.00 H new ATOM 0 HD3 ARG A 65 7.982 -6.681 -6.871 1.00 0.00 H new ATOM 0 HE ARG A 65 6.289 -8.201 -8.737 1.00 0.00 H new ATOM 0 HH11 ARG A 65 6.728 -6.981 -5.454 1.00 0.00 H new ATOM 0 HH12 ARG A 65 5.004 -7.044 -5.076 1.00 0.00 H new ATOM 0 HH21 ARG A 65 4.076 -8.279 -8.245 1.00 0.00 H new ATOM 0 HH22 ARG A 65 3.508 -7.776 -6.649 1.00 0.00 H new ATOM 964 N PRO A 66 11.255 -4.064 -9.199 1.00 0.00 N ATOM 965 CA PRO A 66 12.103 -3.058 -9.846 1.00 0.00 C ATOM 966 C PRO A 66 11.595 -2.677 -11.232 1.00 0.00 C ATOM 967 O PRO A 66 11.471 -3.527 -12.113 1.00 0.00 O ATOM 968 CB PRO A 66 13.464 -3.752 -9.946 1.00 0.00 C ATOM 969 CG PRO A 66 13.147 -5.207 -9.955 1.00 0.00 C ATOM 970 CD PRO A 66 11.926 -5.371 -9.092 1.00 0.00 C ATOM 0 HA PRO A 66 12.127 -2.123 -9.286 1.00 0.00 H new ATOM 0 HB2 PRO A 66 13.993 -3.457 -10.852 1.00 0.00 H new ATOM 0 HB3 PRO A 66 14.104 -3.491 -9.103 1.00 0.00 H new ATOM 0 HG2 PRO A 66 12.958 -5.559 -10.969 1.00 0.00 H new ATOM 0 HG3 PRO A 66 13.981 -5.790 -9.566 1.00 0.00 H new ATOM 0 HD2 PRO A 66 11.288 -6.180 -9.447 1.00 0.00 H new ATOM 0 HD3 PRO A 66 12.191 -5.603 -8.061 1.00 0.00 H new ATOM 978 N ASN A 67 11.304 -1.394 -11.419 1.00 0.00 N ATOM 979 CA ASN A 67 10.810 -0.901 -12.699 1.00 0.00 C ATOM 980 C ASN A 67 9.390 -1.394 -12.961 1.00 0.00 C ATOM 981 O ASN A 67 9.070 -1.841 -14.062 1.00 0.00 O ATOM 982 CB ASN A 67 11.734 -1.348 -13.833 1.00 0.00 C ATOM 983 CG ASN A 67 13.197 -1.101 -13.519 1.00 0.00 C ATOM 984 OD1 ASN A 67 13.687 0.022 -13.635 1.00 0.00 O ATOM 985 ND2 ASN A 67 13.901 -2.153 -13.117 1.00 0.00 N ATOM 0 H ASN A 67 11.402 -0.677 -10.700 1.00 0.00 H new ATOM 0 HA ASN A 67 10.796 0.188 -12.659 1.00 0.00 H new ATOM 0 HB2 ASN A 67 11.581 -2.410 -14.025 1.00 0.00 H new ATOM 0 HB3 ASN A 67 11.467 -0.817 -14.746 1.00 0.00 H new ATOM 0 HD21 ASN A 67 14.890 -2.048 -12.890 1.00 0.00 H new ATOM 0 HD22 ASN A 67 13.453 -3.066 -13.035 1.00 0.00 H new ATOM 992 N SER A 68 8.542 -1.309 -11.940 1.00 0.00 N ATOM 993 CA SER A 68 7.157 -1.750 -12.058 1.00 0.00 C ATOM 994 C SER A 68 6.345 -0.770 -12.901 1.00 0.00 C ATOM 995 O SER A 68 6.731 0.386 -13.074 1.00 0.00 O ATOM 996 CB SER A 68 6.526 -1.893 -10.672 1.00 0.00 C ATOM 997 OG SER A 68 5.124 -2.080 -10.767 1.00 0.00 O ATOM 0 H SER A 68 8.790 -0.939 -11.022 1.00 0.00 H new ATOM 0 HA SER A 68 7.151 -2.721 -12.554 1.00 0.00 H new ATOM 0 HB2 SER A 68 6.974 -2.739 -10.150 1.00 0.00 H new ATOM 0 HB3 SER A 68 6.738 -1.004 -10.079 1.00 0.00 H new ATOM 0 HG SER A 68 4.744 -2.170 -9.868 1.00 0.00 H new ATOM 1003 N LYS A 69 5.218 -1.242 -13.422 1.00 0.00 N ATOM 1004 CA LYS A 69 4.349 -0.410 -14.245 1.00 0.00 C ATOM 1005 C LYS A 69 3.243 0.220 -13.405 1.00 0.00 C ATOM 1006 O LYS A 69 3.208 1.437 -13.217 1.00 0.00 O ATOM 1007 CB LYS A 69 3.735 -1.239 -15.375 1.00 0.00 C ATOM 1008 CG LYS A 69 2.919 -0.418 -16.359 1.00 0.00 C ATOM 1009 CD LYS A 69 2.718 -1.158 -17.671 1.00 0.00 C ATOM 1010 CE LYS A 69 3.894 -0.953 -18.613 1.00 0.00 C ATOM 1011 NZ LYS A 69 5.000 -1.910 -18.337 1.00 0.00 N ATOM 0 H LYS A 69 4.885 -2.197 -13.289 1.00 0.00 H new ATOM 0 HA LYS A 69 4.954 0.388 -14.675 1.00 0.00 H new ATOM 0 HB2 LYS A 69 4.533 -1.749 -15.915 1.00 0.00 H new ATOM 0 HB3 LYS A 69 3.098 -2.011 -14.943 1.00 0.00 H new ATOM 0 HG2 LYS A 69 1.949 -0.182 -15.921 1.00 0.00 H new ATOM 0 HG3 LYS A 69 3.422 0.530 -16.548 1.00 0.00 H new ATOM 0 HD2 LYS A 69 2.590 -2.222 -17.474 1.00 0.00 H new ATOM 0 HD3 LYS A 69 1.802 -0.810 -18.149 1.00 0.00 H new ATOM 0 HE2 LYS A 69 3.559 -1.073 -19.643 1.00 0.00 H new ATOM 0 HE3 LYS A 69 4.264 0.068 -18.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 5.372 -2.279 -19.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 5.760 -1.423 -17.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 4.641 -2.698 -17.761 1.00 0.00 H new ATOM 1025 N LYS A 70 2.341 -0.615 -12.900 1.00 0.00 N ATOM 1026 CA LYS A 70 1.235 -0.141 -12.076 1.00 0.00 C ATOM 1027 C LYS A 70 1.069 -1.011 -10.835 1.00 0.00 C ATOM 1028 O LYS A 70 1.419 -2.191 -10.841 1.00 0.00 O ATOM 1029 CB LYS A 70 -0.064 -0.135 -12.885 1.00 0.00 C ATOM 1030 CG LYS A 70 -0.593 -1.524 -13.196 1.00 0.00 C ATOM 1031 CD LYS A 70 -2.032 -1.477 -13.683 1.00 0.00 C ATOM 1032 CE LYS A 70 -2.746 -2.798 -13.442 1.00 0.00 C ATOM 1033 NZ LYS A 70 -2.911 -3.083 -11.990 1.00 0.00 N ATOM 0 H LYS A 70 2.354 -1.624 -13.047 1.00 0.00 H new ATOM 0 HA LYS A 70 1.462 0.876 -11.757 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -0.823 0.419 -12.333 1.00 0.00 H new ATOM 0 HB3 LYS A 70 0.103 0.399 -13.820 1.00 0.00 H new ATOM 0 HG2 LYS A 70 0.034 -1.991 -13.955 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -0.530 -2.146 -12.303 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -2.565 -0.676 -13.171 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -2.049 -1.242 -14.747 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -3.725 -2.774 -13.921 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -2.182 -3.606 -13.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -3.571 -3.877 -11.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -1.989 -3.332 -11.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -3.288 -2.240 -11.511 1.00 0.00 H new ATOM 1047 N TRP A 71 0.533 -0.421 -9.772 1.00 0.00 N ATOM 1048 CA TRP A 71 0.320 -1.144 -8.524 1.00 0.00 C ATOM 1049 C TRP A 71 -1.139 -1.058 -8.087 1.00 0.00 C ATOM 1050 O TRP A 71 -1.822 -0.074 -8.368 1.00 0.00 O ATOM 1051 CB TRP A 71 1.227 -0.587 -7.426 1.00 0.00 C ATOM 1052 CG TRP A 71 0.681 -0.787 -6.045 1.00 0.00 C ATOM 1053 CD1 TRP A 71 0.770 -1.917 -5.284 1.00 0.00 C ATOM 1054 CD2 TRP A 71 -0.040 0.171 -5.262 1.00 0.00 C ATOM 1055 NE1 TRP A 71 0.147 -1.720 -4.075 1.00 0.00 N ATOM 1056 CE2 TRP A 71 -0.357 -0.447 -4.036 1.00 0.00 C ATOM 1057 CE3 TRP A 71 -0.448 1.490 -5.476 1.00 0.00 C ATOM 1058 CZ2 TRP A 71 -1.063 0.210 -3.032 1.00 0.00 C ATOM 1059 CZ3 TRP A 71 -1.148 2.141 -4.478 1.00 0.00 C ATOM 1060 CH2 TRP A 71 -1.449 1.501 -3.268 1.00 0.00 C ATOM 0 H TRP A 71 0.238 0.555 -9.750 1.00 0.00 H new ATOM 0 HA TRP A 71 0.568 -2.192 -8.694 1.00 0.00 H new ATOM 0 HB2 TRP A 71 2.204 -1.065 -7.495 1.00 0.00 H new ATOM 0 HB3 TRP A 71 1.380 0.478 -7.597 1.00 0.00 H new ATOM 0 HD1 TRP A 71 1.258 -2.831 -5.588 1.00 0.00 H new ATOM 0 HE1 TRP A 71 0.072 -2.410 -3.328 1.00 0.00 H new ATOM 0 HE3 TRP A 71 -0.220 1.992 -6.405 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -1.298 -0.282 -2.100 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -1.469 3.161 -4.633 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -1.996 2.037 -2.507 1.00 0.00 H new ATOM 1071 N GLU A 72 -1.608 -2.094 -7.399 1.00 0.00 N ATOM 1072 CA GLU A 72 -2.987 -2.133 -6.924 1.00 0.00 C ATOM 1073 C GLU A 72 -3.037 -2.168 -5.400 1.00 0.00 C ATOM 1074 O GLU A 72 -2.076 -2.574 -4.745 1.00 0.00 O ATOM 1075 CB GLU A 72 -3.712 -3.352 -7.498 1.00 0.00 C ATOM 1076 CG GLU A 72 -4.163 -3.171 -8.937 1.00 0.00 C ATOM 1077 CD GLU A 72 -4.683 -4.456 -9.552 1.00 0.00 C ATOM 1078 OE1 GLU A 72 -5.854 -4.806 -9.296 1.00 0.00 O ATOM 1079 OE2 GLU A 72 -3.918 -5.112 -10.290 1.00 0.00 O ATOM 0 H GLU A 72 -1.055 -2.916 -7.158 1.00 0.00 H new ATOM 0 HA GLU A 72 -3.488 -1.227 -7.265 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -3.052 -4.217 -7.439 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -4.582 -3.572 -6.879 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -4.944 -2.412 -8.976 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -3.328 -2.800 -9.531 1.00 0.00 H new ATOM 1086 N CYS A 73 -4.163 -1.740 -4.840 1.00 0.00 N ATOM 1087 CA CYS A 73 -4.340 -1.720 -3.394 1.00 0.00 C ATOM 1088 C CYS A 73 -4.913 -3.045 -2.898 1.00 0.00 C ATOM 1089 O CYS A 73 -5.249 -3.923 -3.691 1.00 0.00 O ATOM 1090 CB CYS A 73 -5.262 -0.569 -2.987 1.00 0.00 C ATOM 1091 SG CYS A 73 -7.003 -0.804 -3.471 1.00 0.00 S ATOM 0 H CYS A 73 -4.968 -1.402 -5.367 1.00 0.00 H new ATOM 0 HA CYS A 73 -3.362 -1.572 -2.936 1.00 0.00 H new ATOM 0 HB2 CYS A 73 -5.211 -0.441 -1.906 1.00 0.00 H new ATOM 0 HB3 CYS A 73 -4.893 0.354 -3.435 1.00 0.00 H new ATOM 0 HG CYS A 73 -7.374 0.173 -4.244 1.00 0.00 H new ATOM 1096 N ASN A 74 -5.021 -3.180 -1.580 1.00 0.00 N ATOM 1097 CA ASN A 74 -5.553 -4.397 -0.978 1.00 0.00 C ATOM 1098 C ASN A 74 -6.987 -4.649 -1.434 1.00 0.00 C ATOM 1099 O ASN A 74 -7.309 -5.726 -1.932 1.00 0.00 O ATOM 1100 CB ASN A 74 -5.501 -4.301 0.548 1.00 0.00 C ATOM 1101 CG ASN A 74 -6.200 -5.464 1.225 1.00 0.00 C ATOM 1102 OD1 ASN A 74 -7.253 -5.917 0.777 1.00 0.00 O ATOM 1103 ND2 ASN A 74 -5.614 -5.954 2.312 1.00 0.00 N ATOM 0 H ASN A 74 -4.747 -2.462 -0.909 1.00 0.00 H new ATOM 0 HA ASN A 74 -4.935 -5.233 -1.304 1.00 0.00 H new ATOM 0 HB2 ASN A 74 -4.461 -4.268 0.872 1.00 0.00 H new ATOM 0 HB3 ASN A 74 -5.964 -3.367 0.866 1.00 0.00 H new ATOM 0 HD21 ASN A 74 -6.037 -6.737 2.810 1.00 0.00 H new ATOM 0 HD22 ASN A 74 -4.741 -5.547 2.648 1.00 0.00 H new ATOM 1110 N GLU A 75 -7.842 -3.646 -1.261 1.00 0.00 N ATOM 1111 CA GLU A 75 -9.241 -3.759 -1.655 1.00 0.00 C ATOM 1112 C GLU A 75 -9.370 -4.435 -3.017 1.00 0.00 C ATOM 1113 O GLU A 75 -10.254 -5.265 -3.229 1.00 0.00 O ATOM 1114 CB GLU A 75 -9.896 -2.376 -1.696 1.00 0.00 C ATOM 1115 CG GLU A 75 -11.402 -2.422 -1.890 1.00 0.00 C ATOM 1116 CD GLU A 75 -12.060 -1.075 -1.662 1.00 0.00 C ATOM 1117 OE1 GLU A 75 -11.898 -0.182 -2.520 1.00 0.00 O ATOM 1118 OE2 GLU A 75 -12.738 -0.913 -0.625 1.00 0.00 O ATOM 0 H GLU A 75 -7.590 -2.747 -0.851 1.00 0.00 H new ATOM 0 HA GLU A 75 -9.752 -4.373 -0.914 1.00 0.00 H new ATOM 0 HB2 GLU A 75 -9.674 -1.850 -0.768 1.00 0.00 H new ATOM 0 HB3 GLU A 75 -9.451 -1.796 -2.505 1.00 0.00 H new ATOM 0 HG2 GLU A 75 -11.624 -2.765 -2.901 1.00 0.00 H new ATOM 0 HG3 GLU A 75 -11.831 -3.153 -1.204 1.00 0.00 H new ATOM 1125 N CYS A 76 -8.481 -4.075 -3.936 1.00 0.00 N ATOM 1126 CA CYS A 76 -8.494 -4.644 -5.278 1.00 0.00 C ATOM 1127 C CYS A 76 -7.818 -6.012 -5.295 1.00 0.00 C ATOM 1128 O CYS A 76 -8.424 -7.012 -5.684 1.00 0.00 O ATOM 1129 CB CYS A 76 -7.792 -3.705 -6.261 1.00 0.00 C ATOM 1130 SG CYS A 76 -8.694 -2.154 -6.580 1.00 0.00 S ATOM 0 H CYS A 76 -7.742 -3.391 -3.776 1.00 0.00 H new ATOM 0 HA CYS A 76 -9.533 -4.767 -5.583 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -6.802 -3.464 -5.873 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -7.645 -4.229 -7.206 1.00 0.00 H new ATOM 0 HG CYS A 76 -8.384 -1.277 -5.672 1.00 0.00 H new ATOM 1135 N LEU A 77 -6.560 -6.050 -4.869 1.00 0.00 N ATOM 1136 CA LEU A 77 -5.801 -7.295 -4.834 1.00 0.00 C ATOM 1137 C LEU A 77 -6.600 -8.401 -4.154 1.00 0.00 C ATOM 1138 O LEU A 77 -7.411 -8.155 -3.260 1.00 0.00 O ATOM 1139 CB LEU A 77 -4.473 -7.085 -4.103 1.00 0.00 C ATOM 1140 CG LEU A 77 -3.421 -6.262 -4.846 1.00 0.00 C ATOM 1141 CD1 LEU A 77 -2.262 -5.919 -3.923 1.00 0.00 C ATOM 1142 CD2 LEU A 77 -2.924 -7.014 -6.073 1.00 0.00 C ATOM 0 H LEU A 77 -6.044 -5.233 -4.543 1.00 0.00 H new ATOM 0 HA LEU A 77 -5.599 -7.598 -5.861 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -4.679 -6.599 -3.150 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -4.047 -8.063 -3.877 1.00 0.00 H new ATOM 0 HG LEU A 77 -3.882 -5.332 -5.177 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -1.523 -5.333 -4.469 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -2.630 -5.340 -3.076 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -1.801 -6.838 -3.561 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -2.176 -6.413 -6.590 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -2.480 -7.960 -5.765 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -3.760 -7.208 -6.745 1.00 0.00 H new