USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 333 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 45 CYS SG : rot 170:sc= 1.27 USER MOD Set 1.2: A 48 CYS SG : rot 130:sc= -0.594 USER MOD Set 1.3: A 50 HIS :FLIP no HD1:sc= 0.141 F(o=-2.8,f=0.85) USER MOD Set 1.4: A 67 CYS SG : rot 180:sc= -0.0325 USER MOD Set 1.5: A 70 CYS SG : rot 94:sc= 0.0702 USER MOD Set 2.1: A 28 CYS SG : rot 142:sc= -0.719 USER MOD Set 2.2: A 31 CYS SG : rot -58:sc= -0.979 USER MOD Set 2.3: A 53 CYS SG : rot -119:sc= -0.686 USER MOD Set 2.4: A 56 CYS SG : rot 83:sc= -0.455 USER MOD Set 3.1: A 27 THR OG1 : rot -150:sc= 0.262 USER MOD Set 3.2: A 32 GLN : amide:sc= -1.88 K(o=-1.6,f=-2.5!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= -2.87! C(o=-2.9!,f=-3.7!) USER MOD Single : A 44 THR OG1 : rot 93:sc= 1.18 USER MOD Single : A 49 ASN : amide:sc= -0.0361 X(o=-0.036,f=0) USER MOD Single : A 59 GLN : amide:sc= -1.85 X(o=-1.9,f=-1.7) USER MOD Single : A 64 THR OG1 : rot -27:sc= 0.00247 USER MOD Single : A 68 LYS NZ :NH3+ -172:sc= -0.0257 (180deg=-0.141) USER MOD Single : A 71 SER OG : rot 110:sc= -0.232 USER MOD ----------------------------------------------------------------- ATOM 365 N ARG A 26 -7.466 -10.825 -2.100 1.00 0.00 N ATOM 366 CA ARG A 26 -6.798 -9.536 -2.235 1.00 0.00 C ATOM 367 C ARG A 26 -6.814 -8.775 -0.912 1.00 0.00 C ATOM 368 O ARG A 26 -7.756 -8.036 -0.619 1.00 0.00 O ATOM 369 CB ARG A 26 -7.472 -8.700 -3.325 1.00 0.00 C ATOM 370 CG ARG A 26 -7.558 -9.407 -4.668 1.00 0.00 C ATOM 371 CD ARG A 26 -6.186 -9.561 -5.305 1.00 0.00 C ATOM 372 NE ARG A 26 -6.102 -10.757 -6.139 1.00 0.00 N ATOM 373 CZ ARG A 26 -6.703 -10.875 -7.318 1.00 0.00 C ATOM 374 NH1 ARG A 26 -7.428 -9.875 -7.799 1.00 0.00 N ATOM 375 NH2 ARG A 26 -6.578 -11.995 -8.018 1.00 0.00 N ATOM 0 HA ARG A 26 -5.761 -9.720 -2.517 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.478 -8.435 -2.998 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.921 -7.768 -3.449 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.011 -10.389 -4.535 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.209 -8.844 -5.336 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.966 -8.681 -5.910 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.427 -9.609 -4.524 1.00 0.00 H new ATOM 0 HE ARG A 26 -5.552 -11.545 -5.798 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.526 -9.012 -7.264 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -7.888 -9.968 -8.704 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.020 -12.766 -7.651 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -7.040 -12.085 -8.923 1.00 0.00 H new ATOM 389 N THR A 27 -5.766 -8.959 -0.116 1.00 0.00 N ATOM 390 CA THR A 27 -5.660 -8.292 1.175 1.00 0.00 C ATOM 391 C THR A 27 -4.324 -7.571 1.314 1.00 0.00 C ATOM 392 O THR A 27 -3.333 -7.954 0.691 1.00 0.00 O ATOM 393 CB THR A 27 -5.814 -9.291 2.338 1.00 0.00 C ATOM 394 OG1 THR A 27 -5.267 -10.562 1.968 1.00 0.00 O ATOM 395 CG2 THR A 27 -7.277 -9.455 2.720 1.00 0.00 C ATOM 0 H THR A 27 -4.978 -9.565 -0.343 1.00 0.00 H new ATOM 0 HA THR A 27 -6.470 -7.564 1.221 1.00 0.00 H new ATOM 0 HB THR A 27 -5.272 -8.899 3.199 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.749 -11.275 2.437 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.361 -10.165 3.543 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.683 -8.492 3.029 1.00 0.00 H new ATOM 0 HG23 THR A 27 -7.838 -9.826 1.862 1.00 0.00 H new ATOM 403 N CYS A 28 -4.303 -6.526 2.134 1.00 0.00 N ATOM 404 CA CYS A 28 -3.088 -5.751 2.355 1.00 0.00 C ATOM 405 C CYS A 28 -1.960 -6.641 2.867 1.00 0.00 C ATOM 406 O CYS A 28 -2.203 -7.643 3.540 1.00 0.00 O ATOM 407 CB CYS A 28 -3.354 -4.621 3.352 1.00 0.00 C ATOM 408 SG CYS A 28 -1.991 -3.421 3.496 1.00 0.00 S ATOM 0 H CYS A 28 -5.114 -6.196 2.657 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.782 -5.321 1.401 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.259 -4.092 3.053 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.547 -5.055 4.333 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.479 -2.224 3.632 1.00 0.00 H new ATOM 413 N ALA A 29 -0.726 -6.268 2.544 1.00 0.00 N ATOM 414 CA ALA A 29 0.439 -7.031 2.974 1.00 0.00 C ATOM 415 C ALA A 29 1.053 -6.433 4.235 1.00 0.00 C ATOM 416 O ALA A 29 2.148 -6.816 4.646 1.00 0.00 O ATOM 417 CB ALA A 29 1.473 -7.088 1.858 1.00 0.00 C ATOM 0 H ALA A 29 -0.507 -5.442 1.986 1.00 0.00 H new ATOM 0 HA ALA A 29 0.113 -8.045 3.206 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.338 -7.661 2.192 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.037 -7.568 0.982 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.786 -6.076 1.600 1.00 0.00 H new ATOM 423 N ARG A 30 0.340 -5.492 4.845 1.00 0.00 N ATOM 424 CA ARG A 30 0.815 -4.840 6.059 1.00 0.00 C ATOM 425 C ARG A 30 -0.250 -4.879 7.151 1.00 0.00 C ATOM 426 O ARG A 30 0.056 -5.084 8.326 1.00 0.00 O ATOM 427 CB ARG A 30 1.206 -3.390 5.765 1.00 0.00 C ATOM 428 CG ARG A 30 2.213 -3.248 4.636 1.00 0.00 C ATOM 429 CD ARG A 30 3.640 -3.398 5.140 1.00 0.00 C ATOM 430 NE ARG A 30 3.957 -2.426 6.183 1.00 0.00 N ATOM 431 CZ ARG A 30 3.836 -2.677 7.482 1.00 0.00 C ATOM 432 NH1 ARG A 30 3.408 -3.862 7.895 1.00 0.00 N ATOM 433 NH2 ARG A 30 4.145 -1.741 8.371 1.00 0.00 N ATOM 0 H ARG A 30 -0.569 -5.164 4.518 1.00 0.00 H new ATOM 0 HA ARG A 30 1.692 -5.382 6.412 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.309 -2.824 5.513 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.621 -2.944 6.669 1.00 0.00 H new ATOM 0 HG2 ARG A 30 2.014 -4.001 3.873 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.094 -2.274 4.161 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.783 -4.406 5.529 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.333 -3.276 4.308 1.00 0.00 H new ATOM 0 HE ARG A 30 4.289 -1.505 5.899 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.171 -4.584 7.215 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.316 -4.052 8.893 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.475 -0.829 8.057 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.052 -1.934 9.368 1.00 0.00 H new ATOM 447 N CYS A 31 -1.503 -4.682 6.755 1.00 0.00 N ATOM 448 CA CYS A 31 -2.615 -4.694 7.698 1.00 0.00 C ATOM 449 C CYS A 31 -3.578 -5.836 7.389 1.00 0.00 C ATOM 450 O CYS A 31 -4.466 -6.144 8.184 1.00 0.00 O ATOM 451 CB CYS A 31 -3.360 -3.358 7.657 1.00 0.00 C ATOM 452 SG CYS A 31 -4.148 -2.996 6.055 1.00 0.00 S ATOM 0 H CYS A 31 -1.774 -4.512 5.786 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.209 -4.845 8.698 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.124 -3.356 8.434 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.661 -2.557 7.895 1.00 0.00 H new ATOM 0 HG CYS A 31 -3.248 -3.004 5.117 1.00 0.00 H new ATOM 457 N GLN A 32 -3.396 -6.460 6.230 1.00 0.00 N ATOM 458 CA GLN A 32 -4.249 -7.567 5.816 1.00 0.00 C ATOM 459 C GLN A 32 -5.718 -7.158 5.830 1.00 0.00 C ATOM 460 O GLN A 32 -6.565 -7.871 6.367 1.00 0.00 O ATOM 461 CB GLN A 32 -4.034 -8.774 6.731 1.00 0.00 C ATOM 462 CG GLN A 32 -2.842 -9.631 6.338 1.00 0.00 C ATOM 463 CD GLN A 32 -2.941 -10.153 4.919 1.00 0.00 C ATOM 464 OE1 GLN A 32 -2.031 -9.963 4.111 1.00 0.00 O ATOM 465 NE2 GLN A 32 -4.049 -10.814 4.606 1.00 0.00 N ATOM 0 H GLN A 32 -2.665 -6.218 5.561 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.977 -7.840 4.796 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -3.898 -8.424 7.754 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -4.933 -9.391 6.722 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.928 -9.046 6.443 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.762 -10.473 7.026 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.778 -10.948 5.307 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.171 -11.187 3.665 1.00 0.00 H new ATOM 474 N GLU A 33 -6.012 -6.005 5.238 1.00 0.00 N ATOM 475 CA GLU A 33 -7.379 -5.501 5.185 1.00 0.00 C ATOM 476 C GLU A 33 -8.093 -5.996 3.930 1.00 0.00 C ATOM 477 O GLU A 33 -7.470 -6.555 3.028 1.00 0.00 O ATOM 478 CB GLU A 33 -7.384 -3.971 5.217 1.00 0.00 C ATOM 479 CG GLU A 33 -7.332 -3.392 6.621 1.00 0.00 C ATOM 480 CD GLU A 33 -8.706 -3.264 7.250 1.00 0.00 C ATOM 481 OE1 GLU A 33 -9.700 -3.213 6.497 1.00 0.00 O ATOM 482 OE2 GLU A 33 -8.787 -3.215 8.495 1.00 0.00 O ATOM 0 H GLU A 33 -5.322 -5.403 4.789 1.00 0.00 H new ATOM 0 HA GLU A 33 -7.912 -5.877 6.058 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -6.531 -3.601 4.649 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -8.282 -3.608 4.716 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -6.707 -4.027 7.249 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -6.859 -2.411 6.588 1.00 0.00 H new ATOM 489 N SER A 34 -9.405 -5.787 3.882 1.00 0.00 N ATOM 490 CA SER A 34 -10.205 -6.216 2.741 1.00 0.00 C ATOM 491 C SER A 34 -10.156 -5.180 1.622 1.00 0.00 C ATOM 492 O SER A 34 -10.892 -4.192 1.641 1.00 0.00 O ATOM 493 CB SER A 34 -11.655 -6.452 3.168 1.00 0.00 C ATOM 494 OG SER A 34 -12.465 -6.796 2.057 1.00 0.00 O ATOM 0 H SER A 34 -9.936 -5.324 4.619 1.00 0.00 H new ATOM 0 HA SER A 34 -9.786 -7.150 2.367 1.00 0.00 H new ATOM 0 HB2 SER A 34 -11.693 -7.249 3.911 1.00 0.00 H new ATOM 0 HB3 SER A 34 -12.048 -5.554 3.644 1.00 0.00 H new ATOM 0 HG SER A 34 -13.386 -6.943 2.357 1.00 0.00 H new ATOM 500 N LEU A 35 -9.282 -5.411 0.649 1.00 0.00 N ATOM 501 CA LEU A 35 -9.135 -4.498 -0.480 1.00 0.00 C ATOM 502 C LEU A 35 -10.175 -4.791 -1.556 1.00 0.00 C ATOM 503 O LEU A 35 -9.927 -4.590 -2.745 1.00 0.00 O ATOM 504 CB LEU A 35 -7.728 -4.609 -1.070 1.00 0.00 C ATOM 505 CG LEU A 35 -6.573 -4.535 -0.071 1.00 0.00 C ATOM 506 CD1 LEU A 35 -5.307 -5.124 -0.673 1.00 0.00 C ATOM 507 CD2 LEU A 35 -6.338 -3.097 0.367 1.00 0.00 C ATOM 0 H LEU A 35 -8.664 -6.222 0.619 1.00 0.00 H new ATOM 0 HA LEU A 35 -9.291 -3.482 -0.117 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -7.655 -5.553 -1.609 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -7.599 -3.813 -1.803 1.00 0.00 H new ATOM 0 HG LEU A 35 -6.840 -5.123 0.807 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -4.496 -5.062 0.053 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -5.480 -6.168 -0.936 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -5.036 -4.565 -1.568 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -5.512 -3.063 1.078 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -6.093 -2.487 -0.503 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -7.240 -2.709 0.840 1.00 0.00 H new ATOM 519 N GLY A 36 -11.342 -5.266 -1.131 1.00 0.00 N ATOM 520 CA GLY A 36 -12.403 -5.576 -2.071 1.00 0.00 C ATOM 521 C GLY A 36 -12.594 -4.489 -3.110 1.00 0.00 C ATOM 522 O GLY A 36 -12.003 -4.542 -4.189 1.00 0.00 O ATOM 0 H GLY A 36 -11.571 -5.442 -0.153 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -12.177 -6.517 -2.572 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -13.336 -5.721 -1.526 1.00 0.00 H new ATOM 526 N ARG A 37 -13.423 -3.502 -2.786 1.00 0.00 N ATOM 527 CA ARG A 37 -13.692 -2.399 -3.700 1.00 0.00 C ATOM 528 C ARG A 37 -12.398 -1.869 -4.310 1.00 0.00 C ATOM 529 O ARG A 37 -12.335 -1.578 -5.505 1.00 0.00 O ATOM 530 CB ARG A 37 -14.425 -1.271 -2.971 1.00 0.00 C ATOM 531 CG ARG A 37 -15.746 -1.701 -2.355 1.00 0.00 C ATOM 532 CD ARG A 37 -16.906 -1.478 -3.313 1.00 0.00 C ATOM 533 NE ARG A 37 -18.061 -2.306 -2.976 1.00 0.00 N ATOM 534 CZ ARG A 37 -19.295 -2.051 -3.398 1.00 0.00 C ATOM 535 NH1 ARG A 37 -19.533 -0.999 -4.168 1.00 0.00 N ATOM 536 NH2 ARG A 37 -20.294 -2.852 -3.049 1.00 0.00 N ATOM 0 H ARG A 37 -13.920 -3.444 -1.897 1.00 0.00 H new ATOM 0 HA ARG A 37 -14.325 -2.774 -4.504 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -13.779 -0.877 -2.186 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -14.609 -0.456 -3.671 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -15.695 -2.755 -2.082 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -15.919 -1.142 -1.436 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -17.195 -0.427 -3.294 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -16.584 -1.701 -4.330 1.00 0.00 H new ATOM 0 HE ARG A 37 -17.912 -3.124 -2.385 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -18.768 -0.382 -4.439 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -20.482 -0.807 -4.490 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -20.114 -3.663 -2.457 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -21.241 -2.657 -3.373 1.00 0.00 H new ATOM 550 N LEU A 38 -11.367 -1.746 -3.481 1.00 0.00 N ATOM 551 CA LEU A 38 -10.073 -1.251 -3.937 1.00 0.00 C ATOM 552 C LEU A 38 -9.525 -2.119 -5.065 1.00 0.00 C ATOM 553 O LEU A 38 -9.978 -3.244 -5.272 1.00 0.00 O ATOM 554 CB LEU A 38 -9.079 -1.217 -2.775 1.00 0.00 C ATOM 555 CG LEU A 38 -9.265 -0.085 -1.765 1.00 0.00 C ATOM 556 CD1 LEU A 38 -8.406 -0.322 -0.533 1.00 0.00 C ATOM 557 CD2 LEU A 38 -8.931 1.257 -2.400 1.00 0.00 C ATOM 0 H LEU A 38 -11.402 -1.982 -2.489 1.00 0.00 H new ATOM 0 HA LEU A 38 -10.212 -0.239 -4.317 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -9.141 -2.166 -2.242 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -8.072 -1.148 -3.187 1.00 0.00 H new ATOM 0 HG LEU A 38 -10.310 -0.068 -1.456 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -8.552 0.494 0.175 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -8.693 -1.264 -0.065 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -7.357 -0.367 -0.824 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -9.069 2.051 -1.666 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -7.895 1.252 -2.738 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -9.590 1.431 -3.251 1.00 0.00 H new ATOM 569 N SER A 39 -8.546 -1.588 -5.791 1.00 0.00 N ATOM 570 CA SER A 39 -7.936 -2.313 -6.899 1.00 0.00 C ATOM 571 C SER A 39 -6.552 -2.828 -6.516 1.00 0.00 C ATOM 572 O SER A 39 -5.635 -2.060 -6.224 1.00 0.00 O ATOM 573 CB SER A 39 -7.835 -1.412 -8.132 1.00 0.00 C ATOM 574 OG SER A 39 -9.115 -1.157 -8.684 1.00 0.00 O ATOM 0 H SER A 39 -8.158 -0.658 -5.631 1.00 0.00 H new ATOM 0 HA SER A 39 -8.570 -3.168 -7.134 1.00 0.00 H new ATOM 0 HB2 SER A 39 -7.359 -0.470 -7.860 1.00 0.00 H new ATOM 0 HB3 SER A 39 -7.200 -1.885 -8.881 1.00 0.00 H new ATOM 0 HG SER A 39 -9.023 -0.578 -9.469 1.00 0.00 H new ATOM 580 N PRO A 40 -6.396 -4.160 -6.516 1.00 0.00 N ATOM 581 CA PRO A 40 -5.128 -4.809 -6.172 1.00 0.00 C ATOM 582 C PRO A 40 -4.055 -4.585 -7.232 1.00 0.00 C ATOM 583 O PRO A 40 -2.860 -4.660 -6.947 1.00 0.00 O ATOM 584 CB PRO A 40 -5.498 -6.292 -6.091 1.00 0.00 C ATOM 585 CG PRO A 40 -6.693 -6.432 -6.969 1.00 0.00 C ATOM 586 CD PRO A 40 -7.446 -5.136 -6.854 1.00 0.00 C ATOM 0 HA PRO A 40 -4.704 -4.411 -5.250 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -4.679 -6.924 -6.434 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -5.722 -6.589 -5.066 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -6.399 -6.622 -8.001 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -7.312 -7.272 -6.654 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.948 -4.879 -7.787 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -8.213 -5.184 -6.081 1.00 0.00 H new ATOM 594 N LYS A 41 -4.490 -4.309 -8.457 1.00 0.00 N ATOM 595 CA LYS A 41 -3.567 -4.072 -9.561 1.00 0.00 C ATOM 596 C LYS A 41 -2.733 -2.819 -9.314 1.00 0.00 C ATOM 597 O LYS A 41 -1.517 -2.894 -9.137 1.00 0.00 O ATOM 598 CB LYS A 41 -4.338 -3.934 -10.876 1.00 0.00 C ATOM 599 CG LYS A 41 -5.257 -5.108 -11.169 1.00 0.00 C ATOM 600 CD LYS A 41 -6.471 -4.678 -11.976 1.00 0.00 C ATOM 601 CE LYS A 41 -7.559 -5.740 -11.953 1.00 0.00 C ATOM 602 NZ LYS A 41 -8.811 -5.265 -12.606 1.00 0.00 N ATOM 0 H LYS A 41 -5.476 -4.244 -8.710 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.894 -4.927 -9.629 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -4.930 -3.019 -10.846 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -3.627 -3.827 -11.695 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -4.707 -5.874 -11.717 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -5.583 -5.559 -10.232 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -6.864 -3.744 -11.575 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -6.174 -4.482 -13.006 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.202 -6.637 -12.460 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.771 -6.020 -10.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -9.528 -6.017 -12.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -9.166 -4.424 -12.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -8.614 -5.021 -13.598 1.00 0.00 H new ATOM 616 N THR A 42 -3.395 -1.666 -9.302 1.00 0.00 N ATOM 617 CA THR A 42 -2.716 -0.397 -9.077 1.00 0.00 C ATOM 618 C THR A 42 -2.193 -0.300 -7.648 1.00 0.00 C ATOM 619 O THR A 42 -1.295 0.490 -7.358 1.00 0.00 O ATOM 620 CB THR A 42 -3.649 0.797 -9.352 1.00 0.00 C ATOM 621 OG1 THR A 42 -2.966 2.026 -9.078 1.00 0.00 O ATOM 622 CG2 THR A 42 -4.906 0.709 -8.501 1.00 0.00 C ATOM 0 H THR A 42 -4.402 -1.586 -9.446 1.00 0.00 H new ATOM 0 HA THR A 42 -1.877 -0.360 -9.772 1.00 0.00 H new ATOM 0 HB THR A 42 -3.938 0.769 -10.403 1.00 0.00 H new ATOM 0 HG1 THR A 42 -3.566 2.780 -9.257 1.00 0.00 H new ATOM 0 HG21 THR A 42 -5.549 1.563 -8.713 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.439 -0.213 -8.733 1.00 0.00 H new ATOM 0 HG23 THR A 42 -4.632 0.714 -7.446 1.00 0.00 H new ATOM 630 N ASN A 43 -2.761 -1.108 -6.759 1.00 0.00 N ATOM 631 CA ASN A 43 -2.352 -1.112 -5.359 1.00 0.00 C ATOM 632 C ASN A 43 -1.223 -2.112 -5.125 1.00 0.00 C ATOM 633 O ASN A 43 -1.285 -2.933 -4.210 1.00 0.00 O ATOM 634 CB ASN A 43 -3.542 -1.450 -4.459 1.00 0.00 C ATOM 635 CG ASN A 43 -4.601 -0.365 -4.468 1.00 0.00 C ATOM 636 OD1 ASN A 43 -4.365 0.744 -4.948 1.00 0.00 O ATOM 637 ND2 ASN A 43 -5.776 -0.680 -3.936 1.00 0.00 N ATOM 0 H ASN A 43 -3.506 -1.768 -6.983 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.988 -0.115 -5.110 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.986 -2.390 -4.787 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.190 -1.602 -3.439 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.527 0.010 -3.914 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -5.928 -1.612 -3.549 1.00 0.00 H new ATOM 644 N THR A 44 -0.190 -2.035 -5.959 1.00 0.00 N ATOM 645 CA THR A 44 0.952 -2.933 -5.845 1.00 0.00 C ATOM 646 C THR A 44 2.226 -2.162 -5.518 1.00 0.00 C ATOM 647 O THR A 44 2.663 -1.308 -6.291 1.00 0.00 O ATOM 648 CB THR A 44 1.169 -3.734 -7.142 1.00 0.00 C ATOM 649 OG1 THR A 44 -0.005 -4.493 -7.451 1.00 0.00 O ATOM 650 CG2 THR A 44 2.362 -4.668 -7.008 1.00 0.00 C ATOM 0 H THR A 44 -0.121 -1.360 -6.720 1.00 0.00 H new ATOM 0 HA THR A 44 0.730 -3.625 -5.033 1.00 0.00 H new ATOM 0 HB THR A 44 1.368 -3.029 -7.949 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.583 -3.973 -8.048 1.00 0.00 H new ATOM 0 HG21 THR A 44 2.496 -5.223 -7.936 1.00 0.00 H new ATOM 0 HG22 THR A 44 3.259 -4.085 -6.802 1.00 0.00 H new ATOM 0 HG23 THR A 44 2.187 -5.366 -6.190 1.00 0.00 H new ATOM 658 N CYS A 45 2.819 -2.468 -4.369 1.00 0.00 N ATOM 659 CA CYS A 45 4.044 -1.804 -3.939 1.00 0.00 C ATOM 660 C CYS A 45 5.190 -2.101 -4.902 1.00 0.00 C ATOM 661 O CYS A 45 5.656 -3.237 -4.998 1.00 0.00 O ATOM 662 CB CYS A 45 4.422 -2.251 -2.526 1.00 0.00 C ATOM 663 SG CYS A 45 6.131 -1.839 -2.048 1.00 0.00 S ATOM 0 H CYS A 45 2.471 -3.172 -3.718 1.00 0.00 H new ATOM 0 HA CYS A 45 3.864 -0.729 -3.937 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.736 -1.790 -1.815 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.284 -3.330 -2.449 1.00 0.00 H new ATOM 0 HG CYS A 45 6.290 -2.057 -0.776 1.00 0.00 H new ATOM 668 N ARG A 46 5.640 -1.072 -5.613 1.00 0.00 N ATOM 669 CA ARG A 46 6.730 -1.222 -6.569 1.00 0.00 C ATOM 670 C ARG A 46 7.987 -1.746 -5.882 1.00 0.00 C ATOM 671 O ARG A 46 8.872 -2.308 -6.527 1.00 0.00 O ATOM 672 CB ARG A 46 7.028 0.115 -7.250 1.00 0.00 C ATOM 673 CG ARG A 46 5.804 0.768 -7.872 1.00 0.00 C ATOM 674 CD ARG A 46 5.570 0.272 -9.291 1.00 0.00 C ATOM 675 NE ARG A 46 4.692 -0.895 -9.325 1.00 0.00 N ATOM 676 CZ ARG A 46 4.647 -1.750 -10.340 1.00 0.00 C ATOM 677 NH1 ARG A 46 5.424 -1.570 -11.399 1.00 0.00 N ATOM 678 NH2 ARG A 46 3.822 -2.789 -10.298 1.00 0.00 N ATOM 0 H ARG A 46 5.266 -0.125 -5.545 1.00 0.00 H new ATOM 0 HA ARG A 46 6.421 -1.945 -7.324 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.461 0.797 -6.518 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.779 -0.041 -8.024 1.00 0.00 H new ATOM 0 HG2 ARG A 46 4.927 0.555 -7.261 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.932 1.850 -7.880 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.132 1.073 -9.887 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.526 0.020 -9.749 1.00 0.00 H new ATOM 0 HE ARG A 46 4.080 -1.062 -8.526 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.059 -0.773 -11.436 1.00 0.00 H new ATOM 0 HH12 ARG A 46 5.387 -2.229 -12.177 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.222 -2.931 -9.486 1.00 0.00 H new ATOM 0 HH22 ARG A 46 3.788 -3.445 -11.078 1.00 0.00 H new ATOM 692 N GLY A 47 8.060 -1.558 -4.568 1.00 0.00 N ATOM 693 CA GLY A 47 9.212 -2.017 -3.815 1.00 0.00 C ATOM 694 C GLY A 47 9.326 -3.528 -3.792 1.00 0.00 C ATOM 695 O GLY A 47 10.278 -4.095 -4.330 1.00 0.00 O ATOM 0 H GLY A 47 7.341 -1.096 -4.011 1.00 0.00 H new ATOM 0 HA2 GLY A 47 10.118 -1.594 -4.249 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.145 -1.645 -2.793 1.00 0.00 H new ATOM 699 N CYS A 48 8.354 -4.184 -3.167 1.00 0.00 N ATOM 700 CA CYS A 48 8.349 -5.638 -3.073 1.00 0.00 C ATOM 701 C CYS A 48 7.239 -6.235 -3.934 1.00 0.00 C ATOM 702 O CYS A 48 6.859 -7.392 -3.760 1.00 0.00 O ATOM 703 CB CYS A 48 8.173 -6.077 -1.618 1.00 0.00 C ATOM 704 SG CYS A 48 6.760 -5.297 -0.773 1.00 0.00 S ATOM 0 H CYS A 48 7.559 -3.730 -2.718 1.00 0.00 H new ATOM 0 HA CYS A 48 9.308 -6.003 -3.441 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.048 -7.159 -1.589 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.085 -5.846 -1.067 1.00 0.00 H new ATOM 0 HG CYS A 48 6.043 -6.212 -0.192 1.00 0.00 H new ATOM 709 N ASN A 49 6.724 -5.436 -4.863 1.00 0.00 N ATOM 710 CA ASN A 49 5.657 -5.884 -5.750 1.00 0.00 C ATOM 711 C ASN A 49 4.588 -6.646 -4.974 1.00 0.00 C ATOM 712 O ASN A 49 4.061 -7.654 -5.447 1.00 0.00 O ATOM 713 CB ASN A 49 6.227 -6.771 -6.859 1.00 0.00 C ATOM 714 CG ASN A 49 6.913 -5.968 -7.947 1.00 0.00 C ATOM 715 OD1 ASN A 49 8.111 -6.123 -8.187 1.00 0.00 O ATOM 716 ND2 ASN A 49 6.155 -5.103 -8.611 1.00 0.00 N ATOM 0 H ASN A 49 7.028 -4.475 -5.021 1.00 0.00 H new ATOM 0 HA ASN A 49 5.197 -5.003 -6.198 1.00 0.00 H new ATOM 0 HB2 ASN A 49 6.939 -7.475 -6.428 1.00 0.00 H new ATOM 0 HB3 ASN A 49 5.422 -7.360 -7.299 1.00 0.00 H new ATOM 0 HD21 ASN A 49 6.561 -4.534 -9.354 1.00 0.00 H new ATOM 0 HD22 ASN A 49 5.166 -5.008 -8.378 1.00 0.00 H new ATOM 723 N HIS A 50 4.271 -6.158 -3.779 1.00 0.00 N ATOM 724 CA HIS A 50 3.263 -6.792 -2.937 1.00 0.00 C ATOM 725 C HIS A 50 1.927 -6.062 -3.044 1.00 0.00 C ATOM 726 O HIS A 50 1.777 -5.135 -3.842 1.00 0.00 O ATOM 727 CB HIS A 50 3.727 -6.817 -1.480 1.00 0.00 C ATOM 728 CG HIS A 50 4.553 -8.018 -1.136 1.00 0.00 C ATOM 729 ND1 HIS A 50 5.541 -8.181 -0.224 1.00 0.00 N flip ATOM 730 CD2 HIS A 50 4.407 -9.237 -1.763 1.00 0.00 C flip ATOM 731 CE1 HIS A 50 5.967 -9.483 -0.316 1.00 0.00 C flip ATOM 732 NE2 HIS A 50 5.267 -10.099 -1.251 1.00 0.00 N flip ATOM 0 H HIS A 50 4.698 -5.326 -3.372 1.00 0.00 H new ATOM 0 HA HIS A 50 3.127 -7.816 -3.286 1.00 0.00 H new ATOM 0 HB2 HIS A 50 4.307 -5.917 -1.276 1.00 0.00 H new ATOM 0 HB3 HIS A 50 2.854 -6.788 -0.828 1.00 0.00 H new ATOM 0 HD2 HIS A 50 3.700 -9.453 -2.550 1.00 0.00 H new ATOM 0 HE1 HIS A 50 6.748 -9.931 0.280 1.00 0.00 H new ATOM 0 HE2 HIS A 50 5.372 -11.074 -1.530 1.00 0.00 H new ATOM 740 N LEU A 51 0.960 -6.485 -2.238 1.00 0.00 N ATOM 741 CA LEU A 51 -0.363 -5.872 -2.243 1.00 0.00 C ATOM 742 C LEU A 51 -0.631 -5.144 -0.930 1.00 0.00 C ATOM 743 O LEU A 51 -0.553 -5.735 0.147 1.00 0.00 O ATOM 744 CB LEU A 51 -1.438 -6.935 -2.479 1.00 0.00 C ATOM 745 CG LEU A 51 -2.882 -6.495 -2.233 1.00 0.00 C ATOM 746 CD1 LEU A 51 -3.287 -5.416 -3.225 1.00 0.00 C ATOM 747 CD2 LEU A 51 -3.825 -7.686 -2.323 1.00 0.00 C ATOM 0 H LEU A 51 1.067 -7.250 -1.572 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.396 -5.144 -3.054 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.356 -7.284 -3.508 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.225 -7.788 -1.835 1.00 0.00 H new ATOM 0 HG LEU A 51 -2.949 -6.079 -1.228 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.317 -5.115 -3.035 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.630 -4.553 -3.112 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.204 -5.805 -4.240 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.848 -7.354 -2.145 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.755 -8.131 -3.315 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.548 -8.427 -1.573 1.00 0.00 H new ATOM 759 N VAL A 52 -0.950 -3.857 -1.027 1.00 0.00 N ATOM 760 CA VAL A 52 -1.233 -3.049 0.153 1.00 0.00 C ATOM 761 C VAL A 52 -2.346 -2.044 -0.123 1.00 0.00 C ATOM 762 O VAL A 52 -2.729 -1.826 -1.273 1.00 0.00 O ATOM 763 CB VAL A 52 0.021 -2.291 0.629 1.00 0.00 C ATOM 764 CG1 VAL A 52 0.895 -3.191 1.488 1.00 0.00 C ATOM 765 CG2 VAL A 52 0.802 -1.755 -0.562 1.00 0.00 C ATOM 0 H VAL A 52 -1.019 -3.352 -1.910 1.00 0.00 H new ATOM 0 HA VAL A 52 -1.553 -3.736 0.937 1.00 0.00 H new ATOM 0 HB VAL A 52 -0.296 -1.445 1.238 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.776 -2.638 1.815 1.00 0.00 H new ATOM 0 HG12 VAL A 52 0.330 -3.522 2.360 1.00 0.00 H new ATOM 0 HG13 VAL A 52 1.206 -4.059 0.906 1.00 0.00 H new ATOM 0 HG21 VAL A 52 1.685 -1.222 -0.208 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.110 -2.585 -1.198 1.00 0.00 H new ATOM 0 HG23 VAL A 52 0.172 -1.074 -1.134 1.00 0.00 H new ATOM 775 N CYS A 53 -2.862 -1.434 0.939 1.00 0.00 N ATOM 776 CA CYS A 53 -3.932 -0.452 0.812 1.00 0.00 C ATOM 777 C CYS A 53 -3.362 0.951 0.621 1.00 0.00 C ATOM 778 O CYS A 53 -2.146 1.142 0.609 1.00 0.00 O ATOM 779 CB CYS A 53 -4.831 -0.484 2.050 1.00 0.00 C ATOM 780 SG CYS A 53 -4.003 0.043 3.585 1.00 0.00 S ATOM 0 H CYS A 53 -2.556 -1.603 1.897 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.524 -0.708 -0.066 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.694 0.159 1.876 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.211 -1.497 2.184 1.00 0.00 H new ATOM 0 HG CYS A 53 -4.023 -0.931 4.446 1.00 0.00 H new ATOM 785 N ARG A 54 -4.250 1.928 0.471 1.00 0.00 N ATOM 786 CA ARG A 54 -3.837 3.313 0.279 1.00 0.00 C ATOM 787 C ARG A 54 -3.561 3.989 1.619 1.00 0.00 C ATOM 788 O ARG A 54 -3.588 5.215 1.724 1.00 0.00 O ATOM 789 CB ARG A 54 -4.913 4.088 -0.484 1.00 0.00 C ATOM 790 CG ARG A 54 -6.271 4.075 0.199 1.00 0.00 C ATOM 791 CD ARG A 54 -7.404 4.081 -0.816 1.00 0.00 C ATOM 792 NE ARG A 54 -7.842 5.437 -1.138 1.00 0.00 N ATOM 793 CZ ARG A 54 -8.592 6.178 -0.331 1.00 0.00 C ATOM 794 NH1 ARG A 54 -8.984 5.699 0.842 1.00 0.00 N ATOM 795 NH2 ARG A 54 -8.950 7.403 -0.695 1.00 0.00 N ATOM 0 H ARG A 54 -5.260 1.786 0.479 1.00 0.00 H new ATOM 0 HA ARG A 54 -2.917 3.313 -0.305 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -4.587 5.121 -0.607 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -5.014 3.665 -1.483 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -6.353 3.192 0.832 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -6.360 4.944 0.851 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -7.078 3.579 -1.727 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -8.246 3.512 -0.423 1.00 0.00 H new ATOM 0 HE ARG A 54 -7.556 5.836 -2.032 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -8.709 4.759 1.126 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -9.560 6.271 1.460 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -8.649 7.776 -1.595 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -9.526 7.972 -0.074 1.00 0.00 H new ATOM 809 N ASP A 55 -3.296 3.181 2.639 1.00 0.00 N ATOM 810 CA ASP A 55 -3.014 3.701 3.972 1.00 0.00 C ATOM 811 C ASP A 55 -1.655 3.218 4.468 1.00 0.00 C ATOM 812 O ASP A 55 -1.064 3.813 5.369 1.00 0.00 O ATOM 813 CB ASP A 55 -4.109 3.273 4.951 1.00 0.00 C ATOM 814 CG ASP A 55 -5.180 4.333 5.122 1.00 0.00 C ATOM 815 OD1 ASP A 55 -4.823 5.523 5.245 1.00 0.00 O ATOM 816 OD2 ASP A 55 -6.375 3.971 5.131 1.00 0.00 O ATOM 0 H ASP A 55 -3.270 2.164 2.569 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.993 4.789 3.914 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -4.569 2.350 4.597 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -3.661 3.054 5.920 1.00 0.00 H new ATOM 821 N CYS A 56 -1.164 2.136 3.873 1.00 0.00 N ATOM 822 CA CYS A 56 0.125 1.571 4.254 1.00 0.00 C ATOM 823 C CYS A 56 1.197 1.921 3.227 1.00 0.00 C ATOM 824 O CYS A 56 2.354 1.524 3.362 1.00 0.00 O ATOM 825 CB CYS A 56 0.017 0.052 4.398 1.00 0.00 C ATOM 826 SG CYS A 56 -1.043 -0.492 5.776 1.00 0.00 S ATOM 0 H CYS A 56 -1.640 1.633 3.124 1.00 0.00 H new ATOM 0 HA CYS A 56 0.413 2.000 5.214 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -0.372 -0.363 3.469 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.016 -0.361 4.538 1.00 0.00 H new ATOM 0 HG CYS A 56 -2.287 -0.473 5.400 1.00 0.00 H new ATOM 831 N ARG A 57 0.804 2.668 2.200 1.00 0.00 N ATOM 832 CA ARG A 57 1.730 3.071 1.149 1.00 0.00 C ATOM 833 C ARG A 57 2.308 4.454 1.435 1.00 0.00 C ATOM 834 O ARG A 57 1.819 5.174 2.306 1.00 0.00 O ATOM 835 CB ARG A 57 1.025 3.073 -0.209 1.00 0.00 C ATOM 836 CG ARG A 57 -0.005 4.180 -0.359 1.00 0.00 C ATOM 837 CD ARG A 57 -0.967 3.895 -1.502 1.00 0.00 C ATOM 838 NE ARG A 57 -0.340 4.093 -2.806 1.00 0.00 N ATOM 839 CZ ARG A 57 -1.024 4.265 -3.932 1.00 0.00 C ATOM 840 NH1 ARG A 57 -2.349 4.264 -3.913 1.00 0.00 N ATOM 841 NH2 ARG A 57 -0.381 4.439 -5.080 1.00 0.00 N ATOM 0 H ARG A 57 -0.150 3.006 2.074 1.00 0.00 H new ATOM 0 HA ARG A 57 2.548 2.351 1.125 1.00 0.00 H new ATOM 0 HB2 ARG A 57 1.772 3.174 -0.996 1.00 0.00 H new ATOM 0 HB3 ARG A 57 0.535 2.110 -0.356 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -0.564 4.287 0.571 1.00 0.00 H new ATOM 0 HG3 ARG A 57 0.502 5.128 -0.537 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -1.328 2.869 -1.425 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -1.837 4.546 -1.415 1.00 0.00 H new ATOM 0 HE ARG A 57 0.679 4.100 -2.855 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -2.846 4.131 -3.032 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -2.872 4.396 -4.779 1.00 0.00 H new ATOM 0 HH21 ARG A 57 0.639 4.441 -5.098 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -0.907 4.571 -5.944 1.00 0.00 H new ATOM 855 N ILE A 58 3.352 4.817 0.697 1.00 0.00 N ATOM 856 CA ILE A 58 3.996 6.113 0.871 1.00 0.00 C ATOM 857 C ILE A 58 4.263 6.780 -0.474 1.00 0.00 C ATOM 858 O ILE A 58 4.904 6.198 -1.349 1.00 0.00 O ATOM 859 CB ILE A 58 5.324 5.983 1.639 1.00 0.00 C ATOM 860 CG1 ILE A 58 5.066 5.509 3.071 1.00 0.00 C ATOM 861 CG2 ILE A 58 6.068 7.310 1.640 1.00 0.00 C ATOM 862 CD1 ILE A 58 4.904 4.010 3.191 1.00 0.00 C ATOM 0 H ILE A 58 3.770 4.232 -0.027 1.00 0.00 H new ATOM 0 HA ILE A 58 3.310 6.731 1.450 1.00 0.00 H new ATOM 0 HB ILE A 58 5.946 5.241 1.137 1.00 0.00 H new ATOM 0 HG12 ILE A 58 5.892 5.829 3.706 1.00 0.00 H new ATOM 0 HG13 ILE A 58 4.167 5.995 3.450 1.00 0.00 H new ATOM 0 HG21 ILE A 58 7.005 7.202 2.187 1.00 0.00 H new ATOM 0 HG22 ILE A 58 6.280 7.609 0.613 1.00 0.00 H new ATOM 0 HG23 ILE A 58 5.453 8.071 2.120 1.00 0.00 H new ATOM 0 HD11 ILE A 58 4.724 3.746 4.233 1.00 0.00 H new ATOM 0 HD12 ILE A 58 4.059 3.686 2.583 1.00 0.00 H new ATOM 0 HD13 ILE A 58 5.812 3.517 2.843 1.00 0.00 H new ATOM 874 N GLN A 59 3.768 8.003 -0.631 1.00 0.00 N ATOM 875 CA GLN A 59 3.954 8.750 -1.869 1.00 0.00 C ATOM 876 C GLN A 59 5.367 9.318 -1.956 1.00 0.00 C ATOM 877 O GLN A 59 5.782 10.103 -1.104 1.00 0.00 O ATOM 878 CB GLN A 59 2.929 9.881 -1.967 1.00 0.00 C ATOM 879 CG GLN A 59 1.488 9.400 -1.953 1.00 0.00 C ATOM 880 CD GLN A 59 1.036 8.950 -0.577 1.00 0.00 C ATOM 881 OE1 GLN A 59 1.120 9.702 0.394 1.00 0.00 O ATOM 882 NE2 GLN A 59 0.554 7.716 -0.486 1.00 0.00 N ATOM 0 H GLN A 59 3.235 8.498 0.084 1.00 0.00 H new ATOM 0 HA GLN A 59 3.807 8.064 -2.703 1.00 0.00 H new ATOM 0 HB2 GLN A 59 3.081 10.571 -1.137 1.00 0.00 H new ATOM 0 HB3 GLN A 59 3.107 10.442 -2.884 1.00 0.00 H new ATOM 0 HG2 GLN A 59 0.838 10.203 -2.300 1.00 0.00 H new ATOM 0 HG3 GLN A 59 1.378 8.574 -2.656 1.00 0.00 H new ATOM 0 HE21 GLN A 59 0.502 7.126 -1.317 1.00 0.00 H new ATOM 0 HE22 GLN A 59 0.236 7.358 0.414 1.00 0.00 H new ATOM 891 N GLU A 60 6.099 8.915 -2.989 1.00 0.00 N ATOM 892 CA GLU A 60 7.466 9.383 -3.184 1.00 0.00 C ATOM 893 C GLU A 60 7.510 10.529 -4.191 1.00 0.00 C ATOM 894 O GLU A 60 6.577 10.719 -4.973 1.00 0.00 O ATOM 895 CB GLU A 60 8.359 8.236 -3.662 1.00 0.00 C ATOM 896 CG GLU A 60 8.671 7.216 -2.579 1.00 0.00 C ATOM 897 CD GLU A 60 9.972 6.480 -2.828 1.00 0.00 C ATOM 898 OE1 GLU A 60 10.314 6.260 -4.009 1.00 0.00 O ATOM 899 OE2 GLU A 60 10.650 6.124 -1.841 1.00 0.00 O ATOM 0 H GLU A 60 5.769 8.266 -3.703 1.00 0.00 H new ATOM 0 HA GLU A 60 7.837 9.748 -2.226 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.872 7.731 -4.496 1.00 0.00 H new ATOM 0 HB3 GLU A 60 9.294 8.648 -4.041 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.722 7.720 -1.614 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.856 6.495 -2.519 1.00 0.00 H new ATOM 938 N THR A 64 6.889 7.501 -7.611 1.00 0.00 N ATOM 939 CA THR A 64 6.486 6.145 -7.261 1.00 0.00 C ATOM 940 C THR A 64 6.002 6.071 -5.817 1.00 0.00 C ATOM 941 O THR A 64 5.876 7.092 -5.142 1.00 0.00 O ATOM 942 CB THR A 64 7.644 5.148 -7.453 1.00 0.00 C ATOM 943 OG1 THR A 64 8.680 5.409 -6.499 1.00 0.00 O ATOM 944 CG2 THR A 64 8.210 5.241 -8.862 1.00 0.00 C ATOM 0 HA THR A 64 5.669 5.875 -7.930 1.00 0.00 H new ATOM 0 HB THR A 64 7.256 4.141 -7.300 1.00 0.00 H new ATOM 0 HG1 THR A 64 8.654 6.353 -6.238 1.00 0.00 H new ATOM 0 HG21 THR A 64 9.027 4.528 -8.974 1.00 0.00 H new ATOM 0 HG22 THR A 64 7.427 5.012 -9.585 1.00 0.00 H new ATOM 0 HG23 THR A 64 8.583 6.250 -9.038 1.00 0.00 H new ATOM 952 N TRP A 65 5.732 4.857 -5.350 1.00 0.00 N ATOM 953 CA TRP A 65 5.261 4.650 -3.985 1.00 0.00 C ATOM 954 C TRP A 65 5.673 3.276 -3.470 1.00 0.00 C ATOM 955 O TRP A 65 5.922 2.359 -4.252 1.00 0.00 O ATOM 956 CB TRP A 65 3.740 4.798 -3.920 1.00 0.00 C ATOM 957 CG TRP A 65 3.005 3.660 -4.561 1.00 0.00 C ATOM 958 CD1 TRP A 65 2.550 3.599 -5.848 1.00 0.00 C ATOM 959 CD2 TRP A 65 2.638 2.422 -3.945 1.00 0.00 C ATOM 960 NE1 TRP A 65 1.923 2.397 -6.068 1.00 0.00 N ATOM 961 CE2 TRP A 65 1.964 1.656 -4.916 1.00 0.00 C ATOM 962 CE3 TRP A 65 2.814 1.884 -2.667 1.00 0.00 C ATOM 963 CZ2 TRP A 65 1.467 0.384 -4.648 1.00 0.00 C ATOM 964 CZ3 TRP A 65 2.320 0.621 -2.402 1.00 0.00 C ATOM 965 CH2 TRP A 65 1.654 -0.118 -3.388 1.00 0.00 C ATOM 0 H TRP A 65 5.831 4.001 -5.896 1.00 0.00 H new ATOM 0 HA TRP A 65 5.720 5.408 -3.350 1.00 0.00 H new ATOM 0 HB2 TRP A 65 3.434 4.877 -2.877 1.00 0.00 H new ATOM 0 HB3 TRP A 65 3.451 5.729 -4.408 1.00 0.00 H new ATOM 0 HD1 TRP A 65 2.666 4.381 -6.584 1.00 0.00 H new ATOM 0 HE1 TRP A 65 1.496 2.103 -6.947 1.00 0.00 H new ATOM 0 HE3 TRP A 65 3.327 2.445 -1.900 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 0.952 -0.187 -5.407 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 2.450 0.196 -1.418 1.00 0.00 H new ATOM 0 HH2 TRP A 65 1.281 -1.103 -3.150 1.00 0.00 H new ATOM 976 N ARG A 66 5.743 3.141 -2.149 1.00 0.00 N ATOM 977 CA ARG A 66 6.126 1.878 -1.530 1.00 0.00 C ATOM 978 C ARG A 66 5.425 1.696 -0.187 1.00 0.00 C ATOM 979 O ARG A 66 4.887 2.648 0.379 1.00 0.00 O ATOM 980 CB ARG A 66 7.643 1.819 -1.337 1.00 0.00 C ATOM 981 CG ARG A 66 8.388 1.253 -2.535 1.00 0.00 C ATOM 982 CD ARG A 66 9.887 1.473 -2.414 1.00 0.00 C ATOM 983 NE ARG A 66 10.595 1.113 -3.640 1.00 0.00 N ATOM 984 CZ ARG A 66 10.778 1.949 -4.655 1.00 0.00 C ATOM 985 NH1 ARG A 66 10.309 3.187 -4.592 1.00 0.00 N ATOM 986 NH2 ARG A 66 11.432 1.547 -5.737 1.00 0.00 N ATOM 0 H ARG A 66 5.540 3.890 -1.488 1.00 0.00 H new ATOM 0 HA ARG A 66 5.819 1.070 -2.194 1.00 0.00 H new ATOM 0 HB2 ARG A 66 8.014 2.823 -1.131 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.866 1.210 -0.461 1.00 0.00 H new ATOM 0 HG2 ARG A 66 8.182 0.186 -2.622 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.023 1.724 -3.448 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.082 2.519 -2.177 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.274 0.881 -1.585 1.00 0.00 H new ATOM 0 HE ARG A 66 10.969 0.168 -3.721 1.00 0.00 H new ATOM 0 HH11 ARG A 66 9.806 3.500 -3.762 1.00 0.00 H new ATOM 0 HH12 ARG A 66 10.451 3.827 -5.374 1.00 0.00 H new ATOM 0 HH21 ARG A 66 11.795 0.595 -5.789 1.00 0.00 H new ATOM 0 HH22 ARG A 66 11.572 2.190 -6.516 1.00 0.00 H new ATOM 1000 N CYS A 67 5.433 0.466 0.317 1.00 0.00 N ATOM 1001 CA CYS A 67 4.797 0.158 1.592 1.00 0.00 C ATOM 1002 C CYS A 67 5.616 0.710 2.756 1.00 0.00 C ATOM 1003 O CYS A 67 6.829 0.888 2.646 1.00 0.00 O ATOM 1004 CB CYS A 67 4.625 -1.354 1.747 1.00 0.00 C ATOM 1005 SG CYS A 67 6.193 -2.280 1.794 1.00 0.00 S ATOM 0 H CYS A 67 5.873 -0.333 -0.139 1.00 0.00 H new ATOM 0 HA CYS A 67 3.816 0.632 1.604 1.00 0.00 H new ATOM 0 HB2 CYS A 67 4.070 -1.554 2.664 1.00 0.00 H new ATOM 0 HB3 CYS A 67 4.020 -1.727 0.920 1.00 0.00 H new ATOM 0 HG CYS A 67 5.944 -3.549 1.929 1.00 0.00 H new ATOM 1010 N LYS A 68 4.944 0.978 3.870 1.00 0.00 N ATOM 1011 CA LYS A 68 5.607 1.508 5.055 1.00 0.00 C ATOM 1012 C LYS A 68 6.929 0.790 5.306 1.00 0.00 C ATOM 1013 O LYS A 68 7.947 1.422 5.586 1.00 0.00 O ATOM 1014 CB LYS A 68 4.698 1.369 6.279 1.00 0.00 C ATOM 1015 CG LYS A 68 3.257 1.768 6.014 1.00 0.00 C ATOM 1016 CD LYS A 68 2.612 2.378 7.248 1.00 0.00 C ATOM 1017 CE LYS A 68 2.702 3.897 7.230 1.00 0.00 C ATOM 1018 NZ LYS A 68 4.049 4.377 7.648 1.00 0.00 N ATOM 0 H LYS A 68 3.940 0.837 3.977 1.00 0.00 H new ATOM 0 HA LYS A 68 5.815 2.564 4.883 1.00 0.00 H new ATOM 0 HB2 LYS A 68 4.723 0.335 6.624 1.00 0.00 H new ATOM 0 HB3 LYS A 68 5.094 1.984 7.087 1.00 0.00 H new ATOM 0 HG2 LYS A 68 3.222 2.483 5.192 1.00 0.00 H new ATOM 0 HG3 LYS A 68 2.688 0.893 5.700 1.00 0.00 H new ATOM 0 HD2 LYS A 68 1.566 2.075 7.301 1.00 0.00 H new ATOM 0 HD3 LYS A 68 3.101 1.994 8.143 1.00 0.00 H new ATOM 0 HE2 LYS A 68 2.481 4.262 6.227 1.00 0.00 H new ATOM 0 HE3 LYS A 68 1.945 4.314 7.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 4.031 5.411 7.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 4.307 3.940 8.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 4.750 4.115 6.926 1.00 0.00 H new ATOM 1032 N VAL A 69 6.906 -0.535 5.203 1.00 0.00 N ATOM 1033 CA VAL A 69 8.103 -1.339 5.416 1.00 0.00 C ATOM 1034 C VAL A 69 9.176 -1.013 4.383 1.00 0.00 C ATOM 1035 O VAL A 69 10.368 -1.006 4.690 1.00 0.00 O ATOM 1036 CB VAL A 69 7.787 -2.845 5.352 1.00 0.00 C ATOM 1037 CG1 VAL A 69 9.045 -3.666 5.588 1.00 0.00 C ATOM 1038 CG2 VAL A 69 6.708 -3.206 6.362 1.00 0.00 C ATOM 0 H VAL A 69 6.071 -1.074 4.973 1.00 0.00 H new ATOM 0 HA VAL A 69 8.474 -1.095 6.411 1.00 0.00 H new ATOM 0 HB VAL A 69 7.413 -3.077 4.355 1.00 0.00 H new ATOM 0 HG11 VAL A 69 8.801 -4.727 5.539 1.00 0.00 H new ATOM 0 HG12 VAL A 69 9.784 -3.428 4.823 1.00 0.00 H new ATOM 0 HG13 VAL A 69 9.453 -3.432 6.572 1.00 0.00 H new ATOM 0 HG21 VAL A 69 6.497 -4.274 6.303 1.00 0.00 H new ATOM 0 HG22 VAL A 69 7.052 -2.959 7.366 1.00 0.00 H new ATOM 0 HG23 VAL A 69 5.800 -2.644 6.141 1.00 0.00 H new ATOM 1048 N CYS A 70 8.745 -0.741 3.156 1.00 0.00 N ATOM 1049 CA CYS A 70 9.667 -0.413 2.075 1.00 0.00 C ATOM 1050 C CYS A 70 10.129 1.038 2.176 1.00 0.00 C ATOM 1051 O CYS A 70 11.317 1.311 2.346 1.00 0.00 O ATOM 1052 CB CYS A 70 9.003 -0.655 0.718 1.00 0.00 C ATOM 1053 SG CYS A 70 9.222 -2.344 0.074 1.00 0.00 S ATOM 0 H CYS A 70 7.762 -0.741 2.885 1.00 0.00 H new ATOM 0 HA CYS A 70 10.539 -1.061 2.166 1.00 0.00 H new ATOM 0 HB2 CYS A 70 7.937 -0.446 0.805 1.00 0.00 H new ATOM 0 HB3 CYS A 70 9.409 0.053 -0.004 1.00 0.00 H new ATOM 0 HG CYS A 70 8.206 -3.076 0.422 1.00 0.00 H new ATOM 1058 N SER A 71 9.181 1.964 2.072 1.00 0.00 N ATOM 1059 CA SER A 71 9.490 3.386 2.148 1.00 0.00 C ATOM 1060 C SER A 71 10.441 3.674 3.306 1.00 0.00 C ATOM 1061 O SER A 71 11.335 4.513 3.196 1.00 0.00 O ATOM 1062 CB SER A 71 8.206 4.201 2.313 1.00 0.00 C ATOM 1063 OG SER A 71 7.903 4.403 3.682 1.00 0.00 O ATOM 0 H SER A 71 8.192 1.754 1.935 1.00 0.00 H new ATOM 0 HA SER A 71 9.979 3.676 1.218 1.00 0.00 H new ATOM 0 HB2 SER A 71 8.317 5.165 1.816 1.00 0.00 H new ATOM 0 HB3 SER A 71 7.379 3.684 1.826 1.00 0.00 H new ATOM 0 HG SER A 71 8.041 5.346 3.912 1.00 0.00 H new