USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 280 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 42 CYS SG : rot 110:sc= 1.08 USER MOD Set 1.2: A 44 CYS SG : rot -84:sc= -0.969 USER MOD Set 1.3: A 46 ASN : amide:sc= -2.43 X(o=-16,f=-16) USER MOD Set 1.4: A 58 HIS : no HE2:sc= -13.9! C(o=-16!,f=-24!) USER MOD Set 1.5: A 60 CYS SG : rot 124:sc= 0.713 USER MOD Set 2.1: A 28 CYS SG : rot 149:sc= 0.151! USER MOD Set 2.2: A 31 CYS SG : rot -57:sc= 0.772 USER MOD Set 2.3: A 49 CYS SG : rot -123:sc= -1.06 USER MOD Set 2.4: A 52 HIS :FLIP no HE2:sc= -1.65 F(o=-3.5,f=-1.8) USER MOD Single : A 30 MET CE :methyl 161:sc= -2.08! (180deg=-2.78!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 0:sc= 0.554 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= 0.0275 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 359 N ARG A 27 8.453 -3.090 -5.964 1.00 0.00 N ATOM 360 CA ARG A 27 8.273 -3.963 -4.811 1.00 0.00 C ATOM 361 C ARG A 27 6.823 -3.945 -4.336 1.00 0.00 C ATOM 362 O ARG A 27 6.178 -2.895 -4.315 1.00 0.00 O ATOM 363 CB ARG A 27 9.199 -3.535 -3.671 1.00 0.00 C ATOM 364 CG ARG A 27 10.576 -4.175 -3.732 1.00 0.00 C ATOM 365 CD ARG A 27 11.243 -4.193 -2.365 1.00 0.00 C ATOM 366 NE ARG A 27 12.697 -4.103 -2.465 1.00 0.00 N ATOM 367 CZ ARG A 27 13.527 -4.531 -1.520 1.00 0.00 C ATOM 368 NH1 ARG A 27 13.048 -5.077 -0.410 1.00 0.00 N ATOM 369 NH2 ARG A 27 14.838 -4.415 -1.683 1.00 0.00 N ATOM 0 HA ARG A 27 8.526 -4.979 -5.114 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.310 -2.451 -3.692 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.731 -3.789 -2.720 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.488 -5.194 -4.109 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.202 -3.627 -4.436 1.00 0.00 H new ATOM 0 HD2 ARG A 27 10.868 -3.362 -1.768 1.00 0.00 H new ATOM 0 HD3 ARG A 27 10.972 -5.110 -1.841 1.00 0.00 H new ATOM 0 HE ARG A 27 13.097 -3.689 -3.307 1.00 0.00 H new ATOM 0 HH11 ARG A 27 12.040 -5.169 -0.281 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.687 -5.405 0.314 1.00 0.00 H new ATOM 0 HH21 ARG A 27 15.211 -3.996 -2.535 1.00 0.00 H new ATOM 0 HH22 ARG A 27 15.473 -4.744 -0.956 1.00 0.00 H new ATOM 383 N CYS A 28 6.315 -5.112 -3.957 1.00 0.00 N ATOM 384 CA CYS A 28 4.941 -5.232 -3.484 1.00 0.00 C ATOM 385 C CYS A 28 4.606 -4.117 -2.498 1.00 0.00 C ATOM 386 O CYS A 28 5.481 -3.614 -1.792 1.00 0.00 O ATOM 387 CB CYS A 28 4.724 -6.595 -2.823 1.00 0.00 C ATOM 388 SG CYS A 28 2.977 -6.996 -2.502 1.00 0.00 S ATOM 0 H CYS A 28 6.835 -5.990 -3.968 1.00 0.00 H new ATOM 0 HA CYS A 28 4.278 -5.143 -4.345 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.152 -7.368 -3.461 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.271 -6.621 -1.880 1.00 0.00 H new ATOM 0 HG CYS A 28 2.805 -8.282 -2.583 1.00 0.00 H new ATOM 393 N PHE A 29 3.334 -3.735 -2.454 1.00 0.00 N ATOM 394 CA PHE A 29 2.883 -2.679 -1.556 1.00 0.00 C ATOM 395 C PHE A 29 2.236 -3.269 -0.306 1.00 0.00 C ATOM 396 O PHE A 29 1.706 -2.541 0.534 1.00 0.00 O ATOM 397 CB PHE A 29 1.891 -1.760 -2.272 1.00 0.00 C ATOM 398 CG PHE A 29 0.701 -1.393 -1.433 1.00 0.00 C ATOM 399 CD1 PHE A 29 -0.253 -2.343 -1.106 1.00 0.00 C ATOM 400 CD2 PHE A 29 0.535 -0.096 -0.972 1.00 0.00 C ATOM 401 CE1 PHE A 29 -1.349 -2.008 -0.334 1.00 0.00 C ATOM 402 CE2 PHE A 29 -0.559 0.244 -0.199 1.00 0.00 C ATOM 403 CZ PHE A 29 -1.503 -0.713 0.119 1.00 0.00 C ATOM 0 H PHE A 29 2.597 -4.141 -3.030 1.00 0.00 H new ATOM 0 HA PHE A 29 3.753 -2.097 -1.254 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.406 -0.849 -2.576 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.546 -2.250 -3.183 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.139 -3.357 -1.459 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.269 0.657 -1.220 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.085 -2.759 -0.085 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.676 1.257 0.156 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.360 -0.449 0.721 1.00 0.00 H new ATOM 413 N MET A 30 2.282 -4.592 -0.190 1.00 0.00 N ATOM 414 CA MET A 30 1.701 -5.280 0.957 1.00 0.00 C ATOM 415 C MET A 30 2.768 -6.051 1.726 1.00 0.00 C ATOM 416 O MET A 30 2.813 -6.012 2.956 1.00 0.00 O ATOM 417 CB MET A 30 0.595 -6.233 0.501 1.00 0.00 C ATOM 418 CG MET A 30 0.372 -7.402 1.446 1.00 0.00 C ATOM 419 SD MET A 30 0.169 -6.880 3.160 1.00 0.00 S ATOM 420 CE MET A 30 -1.599 -7.075 3.367 1.00 0.00 C ATOM 0 H MET A 30 2.716 -5.209 -0.876 1.00 0.00 H new ATOM 0 HA MET A 30 1.272 -4.529 1.620 1.00 0.00 H new ATOM 0 HB2 MET A 30 -0.336 -5.675 0.401 1.00 0.00 H new ATOM 0 HB3 MET A 30 0.844 -6.618 -0.488 1.00 0.00 H new ATOM 0 HG2 MET A 30 -0.513 -7.955 1.131 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.217 -8.087 1.376 1.00 0.00 H new ATOM 0 HE1 MET A 30 -1.838 -7.123 4.429 1.00 0.00 H new ATOM 0 HE2 MET A 30 -2.114 -6.226 2.917 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.923 -7.995 2.880 1.00 0.00 H new ATOM 430 N CYS A 31 3.627 -6.754 0.994 1.00 0.00 N ATOM 431 CA CYS A 31 4.694 -7.535 1.607 1.00 0.00 C ATOM 432 C CYS A 31 6.058 -6.914 1.320 1.00 0.00 C ATOM 433 O CYS A 31 7.044 -7.216 1.993 1.00 0.00 O ATOM 434 CB CYS A 31 4.660 -8.976 1.092 1.00 0.00 C ATOM 435 SG CYS A 31 4.984 -9.135 -0.693 1.00 0.00 S ATOM 0 H CYS A 31 3.604 -6.798 -0.025 1.00 0.00 H new ATOM 0 HA CYS A 31 4.535 -7.537 2.685 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.398 -9.563 1.638 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.683 -9.407 1.313 1.00 0.00 H new ATOM 0 HG CYS A 31 4.128 -8.415 -1.355 1.00 0.00 H new ATOM 440 N ARG A 32 6.106 -6.043 0.317 1.00 0.00 N ATOM 441 CA ARG A 32 7.348 -5.379 -0.060 1.00 0.00 C ATOM 442 C ARG A 32 8.348 -6.380 -0.629 1.00 0.00 C ATOM 443 O ARG A 32 9.478 -6.486 -0.152 1.00 0.00 O ATOM 444 CB ARG A 32 7.956 -4.665 1.149 1.00 0.00 C ATOM 445 CG ARG A 32 6.996 -3.711 1.840 1.00 0.00 C ATOM 446 CD ARG A 32 6.681 -2.507 0.965 1.00 0.00 C ATOM 447 NE ARG A 32 6.367 -1.322 1.758 1.00 0.00 N ATOM 448 CZ ARG A 32 6.516 -0.079 1.312 1.00 0.00 C ATOM 449 NH1 ARG A 32 6.971 0.139 0.086 1.00 0.00 N ATOM 450 NH2 ARG A 32 6.208 0.948 2.093 1.00 0.00 N ATOM 0 H ARG A 32 5.299 -5.781 -0.249 1.00 0.00 H new ATOM 0 HA ARG A 32 7.119 -4.643 -0.831 1.00 0.00 H new ATOM 0 HB2 ARG A 32 8.294 -5.411 1.868 1.00 0.00 H new ATOM 0 HB3 ARG A 32 8.837 -4.110 0.827 1.00 0.00 H new ATOM 0 HG2 ARG A 32 6.073 -4.236 2.085 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.430 -3.374 2.781 1.00 0.00 H new ATOM 0 HD2 ARG A 32 7.533 -2.296 0.319 1.00 0.00 H new ATOM 0 HD3 ARG A 32 5.838 -2.742 0.315 1.00 0.00 H new ATOM 0 HE ARG A 32 6.014 -1.455 2.706 1.00 0.00 H new ATOM 0 HH11 ARG A 32 7.208 -0.648 -0.518 1.00 0.00 H new ATOM 0 HH12 ARG A 32 7.084 1.094 -0.254 1.00 0.00 H new ATOM 0 HH21 ARG A 32 5.857 0.784 3.036 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.323 1.902 1.750 1.00 0.00 H new ATOM 464 N LYS A 33 7.925 -7.115 -1.653 1.00 0.00 N ATOM 465 CA LYS A 33 8.783 -8.107 -2.289 1.00 0.00 C ATOM 466 C LYS A 33 9.031 -7.755 -3.752 1.00 0.00 C ATOM 467 O LYS A 33 8.095 -7.470 -4.500 1.00 0.00 O ATOM 468 CB LYS A 33 8.150 -9.497 -2.188 1.00 0.00 C ATOM 469 CG LYS A 33 8.852 -10.548 -3.032 1.00 0.00 C ATOM 470 CD LYS A 33 7.885 -11.618 -3.508 1.00 0.00 C ATOM 471 CE LYS A 33 8.487 -12.456 -4.626 1.00 0.00 C ATOM 472 NZ LYS A 33 7.717 -13.709 -4.856 1.00 0.00 N ATOM 0 H LYS A 33 6.992 -7.042 -2.060 1.00 0.00 H new ATOM 0 HA LYS A 33 9.740 -8.111 -1.768 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.158 -9.816 -1.146 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.106 -9.435 -2.495 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.321 -10.071 -3.893 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.650 -11.010 -2.450 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.615 -12.264 -2.672 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.965 -11.149 -3.858 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.512 -11.871 -5.545 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.519 -12.704 -4.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.159 -14.252 -5.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.715 -14.280 -3.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.739 -13.472 -5.117 1.00 0.00 H new ATOM 486 N LYS A 34 10.296 -7.777 -4.155 1.00 0.00 N ATOM 487 CA LYS A 34 10.668 -7.462 -5.530 1.00 0.00 C ATOM 488 C LYS A 34 9.805 -8.240 -6.518 1.00 0.00 C ATOM 489 O LYS A 34 9.882 -9.466 -6.594 1.00 0.00 O ATOM 490 CB LYS A 34 12.146 -7.781 -5.766 1.00 0.00 C ATOM 491 CG LYS A 34 12.566 -7.674 -7.222 1.00 0.00 C ATOM 492 CD LYS A 34 12.400 -6.259 -7.748 1.00 0.00 C ATOM 493 CE LYS A 34 13.634 -5.413 -7.470 1.00 0.00 C ATOM 494 NZ LYS A 34 14.712 -5.661 -8.467 1.00 0.00 N ATOM 0 H LYS A 34 11.083 -8.010 -3.549 1.00 0.00 H new ATOM 0 HA LYS A 34 10.503 -6.397 -5.690 1.00 0.00 H new ATOM 0 HB2 LYS A 34 12.755 -7.102 -5.170 1.00 0.00 H new ATOM 0 HB3 LYS A 34 12.353 -8.790 -5.410 1.00 0.00 H new ATOM 0 HG2 LYS A 34 13.607 -7.981 -7.325 1.00 0.00 H new ATOM 0 HG3 LYS A 34 11.970 -8.359 -7.825 1.00 0.00 H new ATOM 0 HD2 LYS A 34 12.212 -6.288 -8.821 1.00 0.00 H new ATOM 0 HD3 LYS A 34 11.529 -5.797 -7.284 1.00 0.00 H new ATOM 0 HE2 LYS A 34 13.362 -4.358 -7.484 1.00 0.00 H new ATOM 0 HE3 LYS A 34 14.007 -5.632 -6.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 15.535 -5.066 -8.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 14.990 -6.663 -8.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 14.365 -5.428 -9.419 1.00 0.00 H new ATOM 508 N VAL A 35 8.984 -7.519 -7.275 1.00 0.00 N ATOM 509 CA VAL A 35 8.108 -8.142 -8.261 1.00 0.00 C ATOM 510 C VAL A 35 8.637 -7.932 -9.675 1.00 0.00 C ATOM 511 O VAL A 35 8.650 -8.856 -10.487 1.00 0.00 O ATOM 512 CB VAL A 35 6.676 -7.583 -8.172 1.00 0.00 C ATOM 513 CG1 VAL A 35 6.211 -7.532 -6.724 1.00 0.00 C ATOM 514 CG2 VAL A 35 6.601 -6.205 -8.812 1.00 0.00 C ATOM 0 H VAL A 35 8.907 -6.503 -7.225 1.00 0.00 H new ATOM 0 HA VAL A 35 8.088 -9.209 -8.038 1.00 0.00 H new ATOM 0 HB VAL A 35 6.010 -8.250 -8.720 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.197 -7.134 -6.681 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.225 -8.537 -6.302 1.00 0.00 H new ATOM 0 HG13 VAL A 35 6.878 -6.888 -6.150 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.582 -5.825 -8.740 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.279 -5.526 -8.294 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.889 -6.275 -9.861 1.00 0.00 H new ATOM 524 N GLY A 36 9.072 -6.709 -9.964 1.00 0.00 N ATOM 525 CA GLY A 36 9.597 -6.400 -11.281 1.00 0.00 C ATOM 526 C GLY A 36 8.523 -6.415 -12.351 1.00 0.00 C ATOM 527 O GLY A 36 7.686 -5.514 -12.414 1.00 0.00 O ATOM 0 H GLY A 36 9.070 -5.927 -9.309 1.00 0.00 H new ATOM 0 HA2 GLY A 36 10.070 -5.418 -11.259 1.00 0.00 H new ATOM 0 HA3 GLY A 36 10.372 -7.122 -11.538 1.00 0.00 H new ATOM 531 N LEU A 37 8.546 -7.440 -13.195 1.00 0.00 N ATOM 532 CA LEU A 37 7.568 -7.569 -14.270 1.00 0.00 C ATOM 533 C LEU A 37 6.336 -8.334 -13.796 1.00 0.00 C ATOM 534 O LEU A 37 5.212 -8.039 -14.205 1.00 0.00 O ATOM 535 CB LEU A 37 8.192 -8.279 -15.472 1.00 0.00 C ATOM 536 CG LEU A 37 7.661 -7.865 -16.845 1.00 0.00 C ATOM 537 CD1 LEU A 37 8.446 -6.680 -17.386 1.00 0.00 C ATOM 538 CD2 LEU A 37 7.724 -9.035 -17.816 1.00 0.00 C ATOM 0 H LEU A 37 9.231 -8.194 -13.156 1.00 0.00 H new ATOM 0 HA LEU A 37 7.259 -6.567 -14.568 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.268 -8.105 -15.453 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.040 -9.352 -15.354 1.00 0.00 H new ATOM 0 HG LEU A 37 6.619 -7.565 -16.734 1.00 0.00 H new ATOM 0 HD11 LEU A 37 8.054 -6.400 -18.364 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.350 -5.837 -16.701 1.00 0.00 H new ATOM 0 HD13 LEU A 37 9.497 -6.953 -17.481 1.00 0.00 H new ATOM 0 HD21 LEU A 37 7.342 -8.722 -18.788 1.00 0.00 H new ATOM 0 HD22 LEU A 37 8.757 -9.365 -17.921 1.00 0.00 H new ATOM 0 HD23 LEU A 37 7.118 -9.857 -17.435 1.00 0.00 H new ATOM 550 N THR A 38 6.554 -9.318 -12.929 1.00 0.00 N ATOM 551 CA THR A 38 5.462 -10.125 -12.398 1.00 0.00 C ATOM 552 C THR A 38 4.576 -9.306 -11.466 1.00 0.00 C ATOM 553 O THR A 38 3.610 -9.819 -10.903 1.00 0.00 O ATOM 554 CB THR A 38 5.992 -11.354 -11.636 1.00 0.00 C ATOM 555 OG1 THR A 38 6.991 -10.952 -10.692 1.00 0.00 O ATOM 556 CG2 THR A 38 6.577 -12.377 -12.598 1.00 0.00 C ATOM 0 H THR A 38 7.477 -9.575 -12.580 1.00 0.00 H new ATOM 0 HA THR A 38 4.873 -10.462 -13.251 1.00 0.00 H new ATOM 0 HB THR A 38 5.157 -11.813 -11.107 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.113 -9.981 -10.738 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.945 -13.236 -12.036 1.00 0.00 H new ATOM 0 HG22 THR A 38 5.806 -12.703 -13.296 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.400 -11.926 -13.152 1.00 0.00 H new ATOM 564 N GLY A 39 4.911 -8.029 -11.308 1.00 0.00 N ATOM 565 CA GLY A 39 4.135 -7.159 -10.444 1.00 0.00 C ATOM 566 C GLY A 39 2.653 -7.199 -10.762 1.00 0.00 C ATOM 567 O GLY A 39 2.249 -7.703 -11.810 1.00 0.00 O ATOM 0 H GLY A 39 5.706 -7.581 -11.763 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.289 -7.452 -9.405 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.497 -6.136 -10.543 1.00 0.00 H new ATOM 571 N PHE A 40 1.841 -6.667 -9.855 1.00 0.00 N ATOM 572 CA PHE A 40 0.395 -6.646 -10.042 1.00 0.00 C ATOM 573 C PHE A 40 -0.185 -5.291 -9.647 1.00 0.00 C ATOM 574 O PHE A 40 -0.151 -4.907 -8.478 1.00 0.00 O ATOM 575 CB PHE A 40 -0.264 -7.755 -9.220 1.00 0.00 C ATOM 576 CG PHE A 40 -1.401 -8.433 -9.929 1.00 0.00 C ATOM 577 CD1 PHE A 40 -2.681 -7.905 -9.876 1.00 0.00 C ATOM 578 CD2 PHE A 40 -1.190 -9.598 -10.649 1.00 0.00 C ATOM 579 CE1 PHE A 40 -3.729 -8.527 -10.527 1.00 0.00 C ATOM 580 CE2 PHE A 40 -2.234 -10.224 -11.303 1.00 0.00 C ATOM 581 CZ PHE A 40 -3.506 -9.688 -11.243 1.00 0.00 C ATOM 0 H PHE A 40 2.160 -6.245 -8.983 1.00 0.00 H new ATOM 0 HA PHE A 40 0.188 -6.816 -11.099 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.488 -8.500 -8.961 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.630 -7.333 -8.284 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.861 -6.997 -9.320 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -0.198 -10.022 -10.700 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -4.722 -8.106 -10.476 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -2.056 -11.132 -11.861 1.00 0.00 H new ATOM 0 HZ PHE A 40 -4.324 -10.175 -11.754 1.00 0.00 H new ATOM 591 N ASP A 41 -0.717 -4.572 -10.629 1.00 0.00 N ATOM 592 CA ASP A 41 -1.305 -3.261 -10.385 1.00 0.00 C ATOM 593 C ASP A 41 -2.782 -3.386 -10.025 1.00 0.00 C ATOM 594 O ASP A 41 -3.600 -3.796 -10.849 1.00 0.00 O ATOM 595 CB ASP A 41 -1.141 -2.367 -11.616 1.00 0.00 C ATOM 596 CG ASP A 41 0.286 -1.888 -11.797 1.00 0.00 C ATOM 597 OD1 ASP A 41 1.214 -2.626 -11.406 1.00 0.00 O ATOM 598 OD2 ASP A 41 0.474 -0.773 -12.329 1.00 0.00 O ATOM 0 H ASP A 41 -0.753 -4.876 -11.602 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.782 -2.807 -9.544 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.452 -2.916 -12.505 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.802 -1.505 -11.526 1.00 0.00 H new ATOM 603 N CYS A 42 -3.117 -3.031 -8.789 1.00 0.00 N ATOM 604 CA CYS A 42 -4.495 -3.105 -8.318 1.00 0.00 C ATOM 605 C CYS A 42 -5.270 -1.848 -8.706 1.00 0.00 C ATOM 606 O CYS A 42 -4.684 -0.850 -9.125 1.00 0.00 O ATOM 607 CB CYS A 42 -4.528 -3.290 -6.800 1.00 0.00 C ATOM 608 SG CYS A 42 -6.173 -3.707 -6.138 1.00 0.00 S ATOM 0 H CYS A 42 -2.452 -2.689 -8.095 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.970 -3.964 -8.792 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.827 -4.078 -6.525 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -4.179 -2.373 -6.325 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.175 -4.940 -5.726 1.00 0.00 H new ATOM 613 N ARG A 43 -6.589 -1.906 -8.561 1.00 0.00 N ATOM 614 CA ARG A 43 -7.445 -0.774 -8.896 1.00 0.00 C ATOM 615 C ARG A 43 -7.228 0.379 -7.920 1.00 0.00 C ATOM 616 O ARG A 43 -7.384 1.547 -8.278 1.00 0.00 O ATOM 617 CB ARG A 43 -8.915 -1.197 -8.883 1.00 0.00 C ATOM 618 CG ARG A 43 -9.220 -2.368 -9.803 1.00 0.00 C ATOM 619 CD ARG A 43 -9.622 -1.896 -11.192 1.00 0.00 C ATOM 620 NE ARG A 43 -9.977 -3.010 -12.067 1.00 0.00 N ATOM 621 CZ ARG A 43 -10.771 -2.888 -13.125 1.00 0.00 C ATOM 622 NH1 ARG A 43 -11.290 -1.709 -13.437 1.00 0.00 N ATOM 623 NH2 ARG A 43 -11.048 -3.949 -13.873 1.00 0.00 N ATOM 0 H ARG A 43 -7.089 -2.725 -8.214 1.00 0.00 H new ATOM 0 HA ARG A 43 -7.181 -0.435 -9.898 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -9.199 -1.462 -7.865 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -9.532 -0.347 -9.174 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -8.344 -3.012 -9.876 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -10.023 -2.969 -9.375 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -10.468 -1.214 -11.112 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -8.800 -1.334 -11.636 1.00 0.00 H new ATOM 0 HE ARG A 43 -9.595 -3.931 -11.854 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -11.080 -0.892 -12.864 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -11.899 -1.619 -14.250 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -10.651 -4.858 -13.635 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -11.658 -3.855 -14.685 1.00 0.00 H new ATOM 637 N CYS A 44 -6.867 0.043 -6.686 1.00 0.00 N ATOM 638 CA CYS A 44 -6.629 1.049 -5.658 1.00 0.00 C ATOM 639 C CYS A 44 -5.381 1.867 -5.975 1.00 0.00 C ATOM 640 O CYS A 44 -5.025 2.786 -5.240 1.00 0.00 O ATOM 641 CB CYS A 44 -6.482 0.383 -4.288 1.00 0.00 C ATOM 642 SG CYS A 44 -5.009 -0.679 -4.133 1.00 0.00 S ATOM 0 H CYS A 44 -6.733 -0.919 -6.374 1.00 0.00 H new ATOM 0 HA CYS A 44 -7.486 1.722 -5.638 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -6.441 1.157 -3.522 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -7.371 -0.215 -4.089 1.00 0.00 H new ATOM 0 HG CYS A 44 -5.270 -1.856 -4.618 1.00 0.00 H new ATOM 647 N GLY A 45 -4.720 1.525 -7.077 1.00 0.00 N ATOM 648 CA GLY A 45 -3.519 2.236 -7.473 1.00 0.00 C ATOM 649 C GLY A 45 -2.302 1.807 -6.678 1.00 0.00 C ATOM 650 O GLY A 45 -1.531 2.644 -6.212 1.00 0.00 O ATOM 0 H GLY A 45 -4.995 0.768 -7.703 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.334 2.067 -8.534 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.675 3.307 -7.343 1.00 0.00 H new ATOM 654 N ASN A 46 -2.130 0.499 -6.522 1.00 0.00 N ATOM 655 CA ASN A 46 -0.999 -0.040 -5.775 1.00 0.00 C ATOM 656 C ASN A 46 -0.341 -1.186 -6.537 1.00 0.00 C ATOM 657 O ASN A 46 -0.875 -1.669 -7.537 1.00 0.00 O ATOM 658 CB ASN A 46 -1.455 -0.524 -4.397 1.00 0.00 C ATOM 659 CG ASN A 46 -1.457 0.587 -3.365 1.00 0.00 C ATOM 660 OD1 ASN A 46 -0.572 1.443 -3.357 1.00 0.00 O ATOM 661 ND2 ASN A 46 -2.454 0.578 -2.488 1.00 0.00 N ATOM 0 H ASN A 46 -2.759 -0.208 -6.903 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.266 0.757 -5.648 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -2.458 -0.944 -4.476 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.798 -1.327 -4.061 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -2.508 1.300 -1.770 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -3.166 -0.151 -2.532 1.00 0.00 H new ATOM 668 N LEU A 47 0.821 -1.617 -6.058 1.00 0.00 N ATOM 669 CA LEU A 47 1.553 -2.707 -6.693 1.00 0.00 C ATOM 670 C LEU A 47 1.613 -3.927 -5.780 1.00 0.00 C ATOM 671 O LEU A 47 1.858 -3.806 -4.580 1.00 0.00 O ATOM 672 CB LEU A 47 2.969 -2.255 -7.054 1.00 0.00 C ATOM 673 CG LEU A 47 3.965 -3.367 -7.384 1.00 0.00 C ATOM 674 CD1 LEU A 47 3.624 -4.011 -8.719 1.00 0.00 C ATOM 675 CD2 LEU A 47 5.386 -2.823 -7.401 1.00 0.00 C ATOM 0 H LEU A 47 1.276 -1.228 -5.232 1.00 0.00 H new ATOM 0 HA LEU A 47 1.024 -2.984 -7.605 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.907 -1.584 -7.911 1.00 0.00 H new ATOM 0 HB3 LEU A 47 3.367 -1.674 -6.222 1.00 0.00 H new ATOM 0 HG LEU A 47 3.898 -4.130 -6.608 1.00 0.00 H new ATOM 0 HD11 LEU A 47 4.344 -4.800 -8.937 1.00 0.00 H new ATOM 0 HD12 LEU A 47 2.622 -4.437 -8.672 1.00 0.00 H new ATOM 0 HD13 LEU A 47 3.662 -3.258 -9.506 1.00 0.00 H new ATOM 0 HD21 LEU A 47 6.081 -3.629 -7.638 1.00 0.00 H new ATOM 0 HD22 LEU A 47 5.467 -2.040 -8.155 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.629 -2.410 -6.422 1.00 0.00 H new ATOM 687 N PHE A 48 1.390 -5.104 -6.357 1.00 0.00 N ATOM 688 CA PHE A 48 1.421 -6.347 -5.595 1.00 0.00 C ATOM 689 C PHE A 48 2.195 -7.426 -6.346 1.00 0.00 C ATOM 690 O PHE A 48 2.280 -7.405 -7.574 1.00 0.00 O ATOM 691 CB PHE A 48 -0.003 -6.830 -5.310 1.00 0.00 C ATOM 692 CG PHE A 48 -0.844 -5.821 -4.581 1.00 0.00 C ATOM 693 CD1 PHE A 48 -1.507 -4.821 -5.275 1.00 0.00 C ATOM 694 CD2 PHE A 48 -0.972 -5.872 -3.203 1.00 0.00 C ATOM 695 CE1 PHE A 48 -2.280 -3.891 -4.607 1.00 0.00 C ATOM 696 CE2 PHE A 48 -1.744 -4.945 -2.529 1.00 0.00 C ATOM 697 CZ PHE A 48 -2.400 -3.954 -3.232 1.00 0.00 C ATOM 0 H PHE A 48 1.186 -5.223 -7.349 1.00 0.00 H new ATOM 0 HA PHE A 48 1.928 -6.152 -4.650 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -0.488 -7.082 -6.253 1.00 0.00 H new ATOM 0 HB3 PHE A 48 0.044 -7.746 -4.721 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.418 -4.768 -6.350 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.462 -6.646 -2.648 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -2.790 -3.115 -5.159 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.834 -4.996 -1.454 1.00 0.00 H new ATOM 0 HZ PHE A 48 -3.006 -3.229 -2.708 1.00 0.00 H new ATOM 707 N CYS A 49 2.760 -8.368 -5.598 1.00 0.00 N ATOM 708 CA CYS A 49 3.529 -9.456 -6.191 1.00 0.00 C ATOM 709 C CYS A 49 2.611 -10.590 -6.639 1.00 0.00 C ATOM 710 O CYS A 49 3.040 -11.736 -6.768 1.00 0.00 O ATOM 711 CB CYS A 49 4.559 -9.984 -5.190 1.00 0.00 C ATOM 712 SG CYS A 49 3.830 -10.738 -3.701 1.00 0.00 S ATOM 0 H CYS A 49 2.700 -8.400 -4.580 1.00 0.00 H new ATOM 0 HA CYS A 49 4.049 -9.066 -7.066 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.188 -10.722 -5.687 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.209 -9.163 -4.887 1.00 0.00 H new ATOM 0 HG CYS A 49 4.277 -10.129 -2.643 1.00 0.00 H new ATOM 717 N GLY A 50 1.345 -10.261 -6.874 1.00 0.00 N ATOM 718 CA GLY A 50 0.386 -11.262 -7.305 1.00 0.00 C ATOM 719 C GLY A 50 -0.138 -12.097 -6.154 1.00 0.00 C ATOM 720 O GLY A 50 -1.261 -12.599 -6.202 1.00 0.00 O ATOM 0 H GLY A 50 0.966 -9.319 -6.774 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -0.450 -10.770 -7.802 1.00 0.00 H new ATOM 0 HA3 GLY A 50 0.854 -11.916 -8.041 1.00 0.00 H new ATOM 724 N LEU A 51 0.678 -12.248 -5.116 1.00 0.00 N ATOM 725 CA LEU A 51 0.291 -13.030 -3.947 1.00 0.00 C ATOM 726 C LEU A 51 -0.740 -12.281 -3.108 1.00 0.00 C ATOM 727 O LEU A 51 -1.530 -12.891 -2.387 1.00 0.00 O ATOM 728 CB LEU A 51 1.520 -13.353 -3.096 1.00 0.00 C ATOM 729 CG LEU A 51 2.744 -13.869 -3.853 1.00 0.00 C ATOM 730 CD1 LEU A 51 3.922 -14.045 -2.908 1.00 0.00 C ATOM 731 CD2 LEU A 51 2.422 -15.180 -4.556 1.00 0.00 C ATOM 0 H LEU A 51 1.611 -11.839 -5.060 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.157 -13.961 -4.295 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.807 -12.453 -2.552 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.237 -14.098 -2.353 1.00 0.00 H new ATOM 0 HG LEU A 51 3.018 -13.132 -4.608 1.00 0.00 H new ATOM 0 HD11 LEU A 51 4.784 -14.413 -3.465 1.00 0.00 H new ATOM 0 HD12 LEU A 51 4.168 -13.087 -2.451 1.00 0.00 H new ATOM 0 HD13 LEU A 51 3.660 -14.762 -2.130 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.304 -15.533 -5.090 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.122 -15.924 -3.818 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.608 -15.023 -5.264 1.00 0.00 H new ATOM 743 N HIS A 52 -0.728 -10.956 -3.208 1.00 0.00 N ATOM 744 CA HIS A 52 -1.664 -10.124 -2.461 1.00 0.00 C ATOM 745 C HIS A 52 -2.548 -9.317 -3.406 1.00 0.00 C ATOM 746 O HIS A 52 -3.433 -8.581 -2.968 1.00 0.00 O ATOM 747 CB HIS A 52 -0.907 -9.182 -1.524 1.00 0.00 C ATOM 748 CG HIS A 52 -0.051 -9.895 -0.522 1.00 0.00 C ATOM 749 ND1 HIS A 52 -0.372 -10.495 0.648 1.00 0.00 N flip ATOM 750 CD2 HIS A 52 1.311 -10.049 -0.669 1.00 0.00 C flip ATOM 751 CE1 HIS A 52 0.790 -10.997 1.180 1.00 0.00 C flip ATOM 752 NE2 HIS A 52 1.791 -10.715 0.366 1.00 0.00 N flip ATOM 0 H HIS A 52 -0.080 -10.435 -3.799 1.00 0.00 H new ATOM 0 HA HIS A 52 -2.301 -10.780 -1.868 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -0.280 -8.518 -2.119 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.625 -8.554 -0.996 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -1.304 -10.562 1.058 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.895 -9.682 -1.501 1.00 0.00 H new ATOM 0 HE1 HIS A 52 0.872 -11.535 2.113 1.00 0.00 H new ATOM 760 N ARG A 53 -2.303 -9.459 -4.705 1.00 0.00 N ATOM 761 CA ARG A 53 -3.075 -8.742 -5.712 1.00 0.00 C ATOM 762 C ARG A 53 -4.552 -8.694 -5.331 1.00 0.00 C ATOM 763 O ARG A 53 -5.182 -7.637 -5.380 1.00 0.00 O ATOM 764 CB ARG A 53 -2.912 -9.407 -7.080 1.00 0.00 C ATOM 765 CG ARG A 53 -3.459 -10.823 -7.138 1.00 0.00 C ATOM 766 CD ARG A 53 -3.058 -11.523 -8.427 1.00 0.00 C ATOM 767 NE ARG A 53 -3.889 -12.693 -8.696 1.00 0.00 N ATOM 768 CZ ARG A 53 -5.082 -12.629 -9.276 1.00 0.00 C ATOM 769 NH1 ARG A 53 -5.581 -11.458 -9.646 1.00 0.00 N ATOM 770 NH2 ARG A 53 -5.779 -13.739 -9.488 1.00 0.00 N ATOM 0 H ARG A 53 -1.575 -10.065 -5.084 1.00 0.00 H new ATOM 0 HA ARG A 53 -2.697 -7.721 -5.765 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -3.417 -8.800 -7.832 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.854 -9.424 -7.342 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -3.091 -11.392 -6.284 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -4.546 -10.798 -7.059 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -3.137 -10.823 -9.259 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -2.013 -11.827 -8.364 1.00 0.00 H new ATOM 0 HE ARG A 53 -3.534 -13.610 -8.424 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -5.048 -10.603 -9.485 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -6.498 -11.412 -10.091 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -5.398 -14.642 -9.205 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -6.695 -13.689 -9.934 1.00 0.00 H new ATOM 784 N TYR A 54 -5.098 -9.844 -4.953 1.00 0.00 N ATOM 785 CA TYR A 54 -6.501 -9.934 -4.567 1.00 0.00 C ATOM 786 C TYR A 54 -6.896 -8.763 -3.671 1.00 0.00 C ATOM 787 O TYR A 54 -6.042 -8.112 -3.069 1.00 0.00 O ATOM 788 CB TYR A 54 -6.770 -11.255 -3.846 1.00 0.00 C ATOM 789 CG TYR A 54 -6.315 -12.471 -4.621 1.00 0.00 C ATOM 790 CD1 TYR A 54 -4.986 -12.874 -4.604 1.00 0.00 C ATOM 791 CD2 TYR A 54 -7.216 -13.219 -5.370 1.00 0.00 C ATOM 792 CE1 TYR A 54 -4.566 -13.984 -5.311 1.00 0.00 C ATOM 793 CE2 TYR A 54 -6.805 -14.331 -6.080 1.00 0.00 C ATOM 794 CZ TYR A 54 -5.479 -14.709 -6.047 1.00 0.00 C ATOM 795 OH TYR A 54 -5.065 -15.816 -6.752 1.00 0.00 O ATOM 0 H TYR A 54 -4.590 -10.727 -4.906 1.00 0.00 H new ATOM 0 HA TYR A 54 -7.104 -9.894 -5.474 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -6.266 -11.241 -2.880 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -7.838 -11.340 -3.647 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -4.268 -12.309 -4.028 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -8.255 -12.926 -5.397 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -3.528 -14.282 -5.287 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -7.518 -14.901 -6.657 1.00 0.00 H new ATOM 0 HH TYR A 54 -5.831 -16.214 -7.216 1.00 0.00 H new ATOM 805 N SER A 55 -8.197 -8.503 -3.588 1.00 0.00 N ATOM 806 CA SER A 55 -8.706 -7.409 -2.769 1.00 0.00 C ATOM 807 C SER A 55 -8.863 -7.847 -1.316 1.00 0.00 C ATOM 808 O SER A 55 -8.677 -7.053 -0.394 1.00 0.00 O ATOM 809 CB SER A 55 -10.049 -6.919 -3.314 1.00 0.00 C ATOM 810 OG SER A 55 -10.860 -8.005 -3.726 1.00 0.00 O ATOM 0 H SER A 55 -8.917 -9.034 -4.077 1.00 0.00 H new ATOM 0 HA SER A 55 -7.986 -6.592 -2.808 1.00 0.00 H new ATOM 0 HB2 SER A 55 -10.568 -6.344 -2.547 1.00 0.00 H new ATOM 0 HB3 SER A 55 -9.880 -6.248 -4.156 1.00 0.00 H new ATOM 0 HG SER A 55 -11.713 -7.665 -4.068 1.00 0.00 H new ATOM 816 N ASP A 56 -9.207 -9.115 -1.121 1.00 0.00 N ATOM 817 CA ASP A 56 -9.389 -9.660 0.220 1.00 0.00 C ATOM 818 C ASP A 56 -8.082 -10.239 0.753 1.00 0.00 C ATOM 819 O ASP A 56 -8.080 -11.031 1.695 1.00 0.00 O ATOM 820 CB ASP A 56 -10.473 -10.738 0.212 1.00 0.00 C ATOM 821 CG ASP A 56 -11.811 -10.211 -0.269 1.00 0.00 C ATOM 822 OD1 ASP A 56 -12.602 -9.740 0.575 1.00 0.00 O ATOM 823 OD2 ASP A 56 -12.066 -10.269 -1.490 1.00 0.00 O ATOM 0 H ASP A 56 -9.365 -9.785 -1.874 1.00 0.00 H new ATOM 0 HA ASP A 56 -9.700 -8.848 0.877 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -10.158 -11.561 -0.430 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -10.586 -11.143 1.218 1.00 0.00 H new ATOM 828 N LYS A 57 -6.972 -9.839 0.142 1.00 0.00 N ATOM 829 CA LYS A 57 -5.657 -10.318 0.554 1.00 0.00 C ATOM 830 C LYS A 57 -4.849 -9.198 1.202 1.00 0.00 C ATOM 831 O LYS A 57 -4.147 -9.417 2.190 1.00 0.00 O ATOM 832 CB LYS A 57 -4.896 -10.879 -0.649 1.00 0.00 C ATOM 833 CG LYS A 57 -5.281 -12.306 -1.000 1.00 0.00 C ATOM 834 CD LYS A 57 -4.910 -13.273 0.111 1.00 0.00 C ATOM 835 CE LYS A 57 -5.152 -14.717 -0.302 1.00 0.00 C ATOM 836 NZ LYS A 57 -4.070 -15.229 -1.187 1.00 0.00 N ATOM 0 H LYS A 57 -6.956 -9.184 -0.640 1.00 0.00 H new ATOM 0 HA LYS A 57 -5.800 -11.111 1.288 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -5.077 -10.240 -1.513 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -3.827 -10.840 -0.442 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -6.354 -12.359 -1.186 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.782 -12.602 -1.923 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -3.861 -13.140 0.375 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -5.494 -13.046 1.003 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -5.220 -15.343 0.588 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -6.109 -14.792 -0.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -4.271 -16.216 -1.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -4.022 -14.648 -2.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -3.160 -15.182 -0.686 1.00 0.00 H new ATOM 850 N HIS A 58 -4.954 -7.997 0.641 1.00 0.00 N ATOM 851 CA HIS A 58 -4.235 -6.842 1.167 1.00 0.00 C ATOM 852 C HIS A 58 -5.206 -5.788 1.689 1.00 0.00 C ATOM 853 O HIS A 58 -4.846 -4.623 1.849 1.00 0.00 O ATOM 854 CB HIS A 58 -3.340 -6.237 0.085 1.00 0.00 C ATOM 855 CG HIS A 58 -4.102 -5.547 -1.005 1.00 0.00 C ATOM 856 ND1 HIS A 58 -4.162 -6.023 -2.298 1.00 0.00 N ATOM 857 CD2 HIS A 58 -4.839 -4.412 -0.989 1.00 0.00 C ATOM 858 CE1 HIS A 58 -4.902 -5.209 -3.030 1.00 0.00 C ATOM 859 NE2 HIS A 58 -5.325 -4.224 -2.259 1.00 0.00 N ATOM 0 H HIS A 58 -5.530 -7.799 -0.177 1.00 0.00 H new ATOM 0 HA HIS A 58 -3.613 -7.179 1.996 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.657 -5.524 0.547 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -2.729 -7.026 -0.353 1.00 0.00 H new ATOM 0 HD1 HIS A 58 -3.706 -6.871 -2.636 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -5.012 -3.773 -0.136 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -5.123 -5.329 -4.080 1.00 0.00 H new ATOM 867 N ASN A 59 -6.440 -6.206 1.952 1.00 0.00 N ATOM 868 CA ASN A 59 -7.464 -5.298 2.454 1.00 0.00 C ATOM 869 C ASN A 59 -7.653 -4.115 1.510 1.00 0.00 C ATOM 870 O ASN A 59 -7.643 -2.959 1.935 1.00 0.00 O ATOM 871 CB ASN A 59 -7.090 -4.796 3.850 1.00 0.00 C ATOM 872 CG ASN A 59 -6.805 -5.930 4.815 1.00 0.00 C ATOM 873 OD1 ASN A 59 -7.622 -6.835 4.986 1.00 0.00 O ATOM 874 ND2 ASN A 59 -5.640 -5.887 5.452 1.00 0.00 N ATOM 0 H ASN A 59 -6.755 -7.168 1.826 1.00 0.00 H new ATOM 0 HA ASN A 59 -8.404 -5.847 2.512 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -6.212 -4.154 3.779 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -7.902 -4.184 4.243 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -5.393 -6.623 6.113 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -4.993 -5.118 5.280 1.00 0.00 H new ATOM 881 N CYS A 60 -7.825 -4.411 0.226 1.00 0.00 N ATOM 882 CA CYS A 60 -8.016 -3.373 -0.780 1.00 0.00 C ATOM 883 C CYS A 60 -9.150 -2.432 -0.382 1.00 0.00 C ATOM 884 O CYS A 60 -10.298 -2.841 -0.207 1.00 0.00 O ATOM 885 CB CYS A 60 -8.316 -4.003 -2.142 1.00 0.00 C ATOM 886 SG CYS A 60 -8.304 -2.819 -3.527 1.00 0.00 S ATOM 0 H CYS A 60 -7.836 -5.362 -0.143 1.00 0.00 H new ATOM 0 HA CYS A 60 -7.095 -2.795 -0.849 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -7.581 -4.784 -2.339 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -9.292 -4.487 -2.100 1.00 0.00 H new ATOM 0 HG CYS A 60 -7.451 -3.212 -4.426 1.00 0.00 H new ATOM 891 N PRO A 61 -8.822 -1.140 -0.235 1.00 0.00 N ATOM 892 CA PRO A 61 -9.798 -0.113 0.143 1.00 0.00 C ATOM 893 C PRO A 61 -10.804 0.167 -0.968 1.00 0.00 C ATOM 894 O PRO A 61 -11.962 0.489 -0.703 1.00 0.00 O ATOM 895 CB PRO A 61 -8.931 1.121 0.403 1.00 0.00 C ATOM 896 CG PRO A 61 -7.706 0.904 -0.417 1.00 0.00 C ATOM 897 CD PRO A 61 -7.473 -0.581 -0.428 1.00 0.00 C ATOM 0 HA PRO A 61 -10.399 -0.417 1.000 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.446 2.036 0.110 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -8.687 1.218 1.461 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.841 1.285 -1.429 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -6.852 1.430 0.010 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -7.032 -0.911 -1.368 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.794 -0.887 0.368 1.00 0.00 H new ATOM 905 N TYR A 62 -10.355 0.042 -2.212 1.00 0.00 N ATOM 906 CA TYR A 62 -11.216 0.284 -3.364 1.00 0.00 C ATOM 907 C TYR A 62 -12.581 -0.369 -3.169 1.00 0.00 C ATOM 908 O TYR A 62 -12.782 -1.151 -2.239 1.00 0.00 O ATOM 909 CB TYR A 62 -10.560 -0.250 -4.638 1.00 0.00 C ATOM 910 CG TYR A 62 -10.599 0.726 -5.793 1.00 0.00 C ATOM 911 CD1 TYR A 62 -10.181 2.041 -5.630 1.00 0.00 C ATOM 912 CD2 TYR A 62 -11.054 0.333 -7.045 1.00 0.00 C ATOM 913 CE1 TYR A 62 -10.215 2.936 -6.682 1.00 0.00 C ATOM 914 CE2 TYR A 62 -11.090 1.221 -8.103 1.00 0.00 C ATOM 915 CZ TYR A 62 -10.670 2.521 -7.916 1.00 0.00 C ATOM 916 OH TYR A 62 -10.706 3.409 -8.967 1.00 0.00 O ATOM 0 H TYR A 62 -9.400 -0.226 -2.449 1.00 0.00 H new ATOM 0 HA TYR A 62 -11.358 1.360 -3.461 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -9.522 -0.505 -4.423 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -11.060 -1.172 -4.935 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -9.824 2.369 -4.665 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -11.385 -0.684 -7.194 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -9.887 3.955 -6.539 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -11.445 0.899 -9.071 1.00 0.00 H new ATOM 0 HH TYR A 62 -11.051 2.957 -9.765 1.00 0.00 H new ATOM 926 N ASP A 63 -13.517 -0.042 -4.054 1.00 0.00 N ATOM 927 CA ASP A 63 -14.864 -0.597 -3.982 1.00 0.00 C ATOM 928 C ASP A 63 -15.341 -1.045 -5.360 1.00 0.00 C ATOM 929 O ASP A 63 -16.497 -1.433 -5.533 1.00 0.00 O ATOM 930 CB ASP A 63 -15.833 0.435 -3.404 1.00 0.00 C ATOM 931 CG ASP A 63 -15.967 0.324 -1.898 1.00 0.00 C ATOM 932 OD1 ASP A 63 -15.779 -0.790 -1.367 1.00 0.00 O ATOM 933 OD2 ASP A 63 -16.260 1.351 -1.251 1.00 0.00 O ATOM 0 H ASP A 63 -13.368 0.604 -4.829 1.00 0.00 H new ATOM 0 HA ASP A 63 -14.838 -1.467 -3.326 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -15.489 1.437 -3.662 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -16.813 0.306 -3.863 1.00 0.00 H new