USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 352 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 1:sc= 1.59 USER MOD Set 1.2: A 48 CYS SG : rot -9:sc= -0.92 USER MOD Set 1.3: A 69 CYS SG : rot -24:sc= 0.574 USER MOD Set 1.4: A 72 CYS SG : rot -6:sc= -5.65 USER MOD Set 2.1: A 28 CYS SG : rot 32:sc= 0.696 USER MOD Set 2.2: A 31 CYS SG : rot -54:sc= 0.336 USER MOD Set 2.3: A 53 HIS : no HE2:sc= -1.17 K(o=-2.8,f=-3.6) USER MOD Set 2.4: A 56 CYS SG : rot -170:sc= -2.69 USER MOD Set 3.1: A 6 THR OG1 : rot 42:sc= 0.293 USER MOD Set 3.2: A 40 ASN : amide:sc= -0.0526 X(o=0.24,f=0.024) USER MOD Set 4.1: A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 4.2: A 39 SER OG : rot -140:sc= 0 USER MOD Single : A 1 ALA N :NH3+ -144:sc= 0.923 (180deg=0.412) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.804 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl -166:sc= -0.0319 (180deg=-0.376) USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc= -0.124 X(o=-0.12,f=0) USER MOD Single : A 54 GLN : amide:sc= -0.41 K(o=-0.41,f=-1.3) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -0.056 X(o=-0.056,f=0) USER MOD Single : A 71 HIS : no HD1:sc= -0.133 X(o=-0.13,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.686 -2.358 9.173 1.00 0.00 N ATOM 2 CA ALA A 1 -1.084 -2.284 7.814 1.00 0.00 C ATOM 3 C ALA A 1 -1.070 -0.849 7.293 1.00 0.00 C ATOM 4 O ALA A 1 -2.124 -0.248 7.075 1.00 0.00 O ATOM 5 CB ALA A 1 -1.837 -3.187 6.845 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.189 -3.079 9.734 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.599 -1.434 9.642 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.691 -2.612 9.094 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.053 -2.629 7.888 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.382 -3.119 5.857 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.790 -4.218 7.197 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.879 -2.871 6.788 1.00 0.00 H new ATOM 13 N ARG A 2 0.132 -0.301 7.098 1.00 0.00 N ATOM 14 CA ARG A 2 0.282 1.065 6.606 1.00 0.00 C ATOM 15 C ARG A 2 -0.293 1.205 5.198 1.00 0.00 C ATOM 16 O ARG A 2 0.187 0.574 4.251 1.00 0.00 O ATOM 17 CB ARG A 2 1.755 1.476 6.613 1.00 0.00 C ATOM 18 CG ARG A 2 2.169 2.231 7.871 1.00 0.00 C ATOM 19 CD ARG A 2 3.681 2.371 7.974 1.00 0.00 C ATOM 20 NE ARG A 2 4.377 1.146 7.581 1.00 0.00 N ATOM 21 CZ ARG A 2 4.891 0.929 6.364 1.00 0.00 C ATOM 22 NH1 ARG A 2 4.808 1.861 5.412 1.00 0.00 N ATOM 23 NH2 ARG A 2 5.487 -0.226 6.098 1.00 0.00 N ATOM 0 H ARG A 2 1.013 -0.784 7.274 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.273 1.725 7.272 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.374 0.584 6.514 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.954 2.100 5.742 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.712 3.220 7.868 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.792 1.708 8.750 1.00 0.00 H new ATOM 0 HD2 ARG A 2 4.012 3.194 7.341 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.952 2.628 8.998 1.00 0.00 H new ATOM 0 HE ARG A 2 4.477 0.409 8.279 1.00 0.00 H new ATOM 0 HH11 ARG A 2 4.349 2.751 5.608 1.00 0.00 H new ATOM 0 HH12 ARG A 2 5.204 1.684 4.489 1.00 0.00 H new ATOM 0 HH21 ARG A 2 5.552 -0.944 6.819 1.00 0.00 H new ATOM 0 HH22 ARG A 2 5.880 -0.396 5.172 1.00 0.00 H new ATOM 37 N THR A 3 -1.330 2.034 5.072 1.00 0.00 N ATOM 38 CA THR A 3 -1.986 2.262 3.788 1.00 0.00 C ATOM 39 C THR A 3 -2.004 3.748 3.435 1.00 0.00 C ATOM 40 O THR A 3 -2.279 4.595 4.289 1.00 0.00 O ATOM 41 CB THR A 3 -3.422 1.723 3.818 1.00 0.00 C ATOM 42 OG1 THR A 3 -3.501 0.520 4.569 1.00 0.00 O ATOM 43 CG2 THR A 3 -3.984 1.440 2.441 1.00 0.00 C ATOM 0 H THR A 3 -1.733 2.559 5.848 1.00 0.00 H new ATOM 0 HA THR A 3 -1.417 1.731 3.025 1.00 0.00 H new ATOM 0 HB THR A 3 -4.012 2.514 4.282 1.00 0.00 H new ATOM 0 HG1 THR A 3 -4.427 0.198 4.574 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.002 1.062 2.534 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.991 2.359 1.855 1.00 0.00 H new ATOM 0 HG23 THR A 3 -3.365 0.695 1.941 1.00 0.00 H new ATOM 51 N LYS A 4 -1.725 4.055 2.168 1.00 0.00 N ATOM 52 CA LYS A 4 -1.728 5.438 1.694 1.00 0.00 C ATOM 53 C LYS A 4 -2.929 5.674 0.782 1.00 0.00 C ATOM 54 O LYS A 4 -3.052 5.042 -0.268 1.00 0.00 O ATOM 55 CB LYS A 4 -0.425 5.766 0.951 1.00 0.00 C ATOM 56 CG LYS A 4 -0.223 7.258 0.704 1.00 0.00 C ATOM 57 CD LYS A 4 1.198 7.571 0.254 1.00 0.00 C ATOM 58 CE LYS A 4 2.067 8.037 1.415 1.00 0.00 C ATOM 59 NZ LYS A 4 3.013 9.120 1.014 1.00 0.00 N ATOM 0 H LYS A 4 -1.494 3.365 1.453 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.801 6.098 2.559 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.418 5.384 1.527 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.420 5.244 -0.006 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.928 7.599 -0.054 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.445 7.811 1.617 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.640 6.683 -0.198 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.174 8.343 -0.515 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.429 8.395 2.223 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.632 7.191 1.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.583 9.405 1.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.641 8.772 0.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.475 9.939 0.665 1.00 0.00 H new ATOM 73 N GLN A 5 -3.814 6.580 1.195 1.00 0.00 N ATOM 74 CA GLN A 5 -5.013 6.891 0.420 1.00 0.00 C ATOM 75 C GLN A 5 -4.904 8.270 -0.224 1.00 0.00 C ATOM 76 O GLN A 5 -4.805 9.285 0.469 1.00 0.00 O ATOM 77 CB GLN A 5 -6.257 6.827 1.312 1.00 0.00 C ATOM 78 CG GLN A 5 -7.562 6.704 0.537 1.00 0.00 C ATOM 79 CD GLN A 5 -8.654 7.611 1.077 1.00 0.00 C ATOM 80 OE1 GLN A 5 -9.289 7.302 2.085 1.00 0.00 O ATOM 81 NE2 GLN A 5 -8.880 8.734 0.405 1.00 0.00 N ATOM 0 H GLN A 5 -3.723 7.111 2.061 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.105 6.147 -0.371 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -6.165 5.977 1.988 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.296 7.723 1.931 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.381 6.944 -0.511 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.904 5.670 0.572 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -8.330 8.951 -0.426 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -9.604 9.380 0.720 1.00 0.00 H new ATOM 90 N THR A 6 -4.914 8.294 -1.556 1.00 0.00 N ATOM 91 CA THR A 6 -4.809 9.541 -2.306 1.00 0.00 C ATOM 92 C THR A 6 -5.990 9.706 -3.261 1.00 0.00 C ATOM 93 O THR A 6 -6.213 8.866 -4.138 1.00 0.00 O ATOM 94 CB THR A 6 -3.489 9.576 -3.084 1.00 0.00 C ATOM 95 OG1 THR A 6 -3.364 8.435 -3.919 1.00 0.00 O ATOM 96 CG2 THR A 6 -2.269 9.621 -2.187 1.00 0.00 C ATOM 0 H THR A 6 -4.994 7.460 -2.138 1.00 0.00 H new ATOM 0 HA THR A 6 -4.828 10.369 -1.598 1.00 0.00 H new ATOM 0 HB THR A 6 -3.526 10.493 -3.672 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.226 8.246 -4.346 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.368 9.644 -2.800 1.00 0.00 H new ATOM 0 HG22 THR A 6 -2.308 10.515 -1.565 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.252 8.736 -1.551 1.00 0.00 H new ATOM 355 N ALA A 26 5.200 5.109 -2.338 1.00 0.00 N ATOM 356 CA ALA A 26 5.288 3.700 -2.732 1.00 0.00 C ATOM 357 C ALA A 26 4.823 3.491 -4.174 1.00 0.00 C ATOM 358 O ALA A 26 4.125 4.333 -4.742 1.00 0.00 O ATOM 359 CB ALA A 26 4.480 2.829 -1.781 1.00 0.00 C ATOM 0 HA ALA A 26 6.336 3.405 -2.675 1.00 0.00 H new ATOM 0 HB1 ALA A 26 4.557 1.786 -2.089 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.869 2.938 -0.769 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.435 3.138 -1.804 1.00 0.00 H new ATOM 365 N VAL A 27 5.219 2.357 -4.759 1.00 0.00 N ATOM 366 CA VAL A 27 4.849 2.030 -6.135 1.00 0.00 C ATOM 367 C VAL A 27 4.269 0.619 -6.229 1.00 0.00 C ATOM 368 O VAL A 27 4.967 -0.368 -5.989 1.00 0.00 O ATOM 369 CB VAL A 27 6.054 2.158 -7.094 1.00 0.00 C ATOM 370 CG1 VAL A 27 6.364 3.624 -7.365 1.00 0.00 C ATOM 371 CG2 VAL A 27 7.279 1.442 -6.534 1.00 0.00 C ATOM 0 H VAL A 27 5.795 1.652 -4.300 1.00 0.00 H new ATOM 0 HA VAL A 27 4.087 2.749 -6.437 1.00 0.00 H new ATOM 0 HB VAL A 27 5.790 1.680 -8.037 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.215 3.697 -8.042 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.496 4.101 -7.820 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.603 4.125 -6.427 1.00 0.00 H new ATOM 0 HG21 VAL A 27 8.112 1.548 -7.229 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.550 1.881 -5.574 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.052 0.385 -6.399 1.00 0.00 H new ATOM 381 N CYS A 28 2.983 0.535 -6.570 1.00 0.00 N ATOM 382 CA CYS A 28 2.292 -0.746 -6.687 1.00 0.00 C ATOM 383 C CYS A 28 2.955 -1.657 -7.725 1.00 0.00 C ATOM 384 O CYS A 28 3.552 -1.183 -8.692 1.00 0.00 O ATOM 385 CB CYS A 28 0.824 -0.517 -7.040 1.00 0.00 C ATOM 386 SG CYS A 28 -0.098 -2.045 -7.399 1.00 0.00 S ATOM 0 H CYS A 28 2.397 1.345 -6.771 1.00 0.00 H new ATOM 0 HA CYS A 28 2.356 -1.250 -5.722 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.339 0.002 -6.213 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.768 0.141 -7.907 1.00 0.00 H new ATOM 0 HG CYS A 28 0.384 -3.020 -6.687 1.00 0.00 H new ATOM 391 N SER A 29 2.846 -2.968 -7.501 1.00 0.00 N ATOM 392 CA SER A 29 3.435 -3.963 -8.398 1.00 0.00 C ATOM 393 C SER A 29 2.397 -4.557 -9.353 1.00 0.00 C ATOM 394 O SER A 29 2.727 -4.897 -10.490 1.00 0.00 O ATOM 395 CB SER A 29 4.085 -5.085 -7.584 1.00 0.00 C ATOM 396 OG SER A 29 5.232 -5.598 -8.241 1.00 0.00 O ATOM 0 H SER A 29 2.353 -3.366 -6.702 1.00 0.00 H new ATOM 0 HA SER A 29 4.191 -3.455 -8.997 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.364 -4.709 -6.600 1.00 0.00 H new ATOM 0 HB3 SER A 29 3.364 -5.887 -7.426 1.00 0.00 H new ATOM 0 HG SER A 29 5.628 -6.312 -7.698 1.00 0.00 H new ATOM 402 N ILE A 30 1.146 -4.685 -8.897 1.00 0.00 N ATOM 403 CA ILE A 30 0.084 -5.242 -9.734 1.00 0.00 C ATOM 404 C ILE A 30 -0.274 -4.290 -10.876 1.00 0.00 C ATOM 405 O ILE A 30 -0.688 -4.728 -11.950 1.00 0.00 O ATOM 406 CB ILE A 30 -1.188 -5.553 -8.905 1.00 0.00 C ATOM 407 CG1 ILE A 30 -0.994 -6.836 -8.090 1.00 0.00 C ATOM 408 CG2 ILE A 30 -2.413 -5.677 -9.808 1.00 0.00 C ATOM 409 CD1 ILE A 30 -0.651 -6.591 -6.636 1.00 0.00 C ATOM 0 H ILE A 30 0.848 -4.412 -7.960 1.00 0.00 H new ATOM 0 HA ILE A 30 0.465 -6.173 -10.152 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.356 -4.723 -8.218 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -1.906 -7.430 -8.143 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -0.201 -7.428 -8.546 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.292 -5.895 -9.201 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.566 -4.740 -10.344 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.257 -6.484 -10.524 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.529 -7.546 -6.125 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.278 -6.024 -6.572 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.454 -6.026 -6.163 1.00 0.00 H new ATOM 421 N CYS A 31 -0.128 -2.988 -10.631 1.00 0.00 N ATOM 422 CA CYS A 31 -0.456 -1.980 -11.633 1.00 0.00 C ATOM 423 C CYS A 31 0.589 -0.863 -11.667 1.00 0.00 C ATOM 424 O CYS A 31 1.288 -0.620 -10.683 1.00 0.00 O ATOM 425 CB CYS A 31 -1.846 -1.412 -11.342 1.00 0.00 C ATOM 426 SG CYS A 31 -1.878 -0.105 -10.071 1.00 0.00 S ATOM 0 H CYS A 31 0.215 -2.609 -9.748 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.455 -2.452 -12.616 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.262 -1.012 -12.267 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.498 -2.226 -11.025 1.00 0.00 H new ATOM 0 HG CYS A 31 -1.299 -0.537 -8.990 1.00 0.00 H new ATOM 431 N MET A 32 0.683 -0.185 -12.815 1.00 0.00 N ATOM 432 CA MET A 32 1.637 0.912 -12.993 1.00 0.00 C ATOM 433 C MET A 32 0.960 2.265 -12.741 1.00 0.00 C ATOM 434 O MET A 32 1.216 3.241 -13.450 1.00 0.00 O ATOM 435 CB MET A 32 2.226 0.873 -14.412 1.00 0.00 C ATOM 436 CG MET A 32 3.732 0.662 -14.452 1.00 0.00 C ATOM 437 SD MET A 32 4.452 1.076 -16.056 1.00 0.00 S ATOM 438 CE MET A 32 3.358 0.191 -17.166 1.00 0.00 C ATOM 0 H MET A 32 0.109 -0.378 -13.636 1.00 0.00 H new ATOM 0 HA MET A 32 2.443 0.790 -12.269 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.743 0.073 -14.973 1.00 0.00 H new ATOM 0 HB3 MET A 32 1.987 1.808 -14.919 1.00 0.00 H new ATOM 0 HG2 MET A 32 4.201 1.272 -13.680 1.00 0.00 H new ATOM 0 HG3 MET A 32 3.955 -0.378 -14.216 1.00 0.00 H new ATOM 0 HE1 MET A 32 3.808 0.141 -18.157 1.00 0.00 H new ATOM 0 HE2 MET A 32 3.197 -0.819 -16.790 1.00 0.00 H new ATOM 0 HE3 MET A 32 2.402 0.712 -17.227 1.00 0.00 H new ATOM 524 N SER A 39 -9.960 7.458 -6.078 1.00 0.00 N ATOM 525 CA SER A 39 -9.072 7.256 -4.932 1.00 0.00 C ATOM 526 C SER A 39 -8.394 5.885 -4.991 1.00 0.00 C ATOM 527 O SER A 39 -8.924 4.946 -5.588 1.00 0.00 O ATOM 528 CB SER A 39 -9.861 7.390 -3.628 1.00 0.00 C ATOM 529 OG SER A 39 -9.023 7.818 -2.565 1.00 0.00 O ATOM 0 HA SER A 39 -8.296 8.021 -4.967 1.00 0.00 H new ATOM 0 HB2 SER A 39 -10.675 8.103 -3.763 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.315 6.432 -3.374 1.00 0.00 H new ATOM 0 HG SER A 39 -9.262 7.336 -1.746 1.00 0.00 H new ATOM 535 N ASN A 40 -7.221 5.777 -4.362 1.00 0.00 N ATOM 536 CA ASN A 40 -6.468 4.522 -4.334 1.00 0.00 C ATOM 537 C ASN A 40 -5.786 4.322 -2.982 1.00 0.00 C ATOM 538 O ASN A 40 -5.383 5.290 -2.333 1.00 0.00 O ATOM 539 CB ASN A 40 -5.421 4.497 -5.456 1.00 0.00 C ATOM 540 CG ASN A 40 -4.456 5.668 -5.386 1.00 0.00 C ATOM 541 OD1 ASN A 40 -4.680 6.706 -6.006 1.00 0.00 O ATOM 542 ND2 ASN A 40 -3.376 5.508 -4.625 1.00 0.00 N ATOM 0 H ASN A 40 -6.772 6.546 -3.864 1.00 0.00 H new ATOM 0 HA ASN A 40 -7.174 3.706 -4.489 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -4.859 3.565 -5.401 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -5.928 4.507 -6.421 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -2.696 6.263 -4.540 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -3.228 4.630 -4.127 1.00 0.00 H new ATOM 549 N VAL A 41 -5.657 3.061 -2.564 1.00 0.00 N ATOM 550 CA VAL A 41 -5.021 2.737 -1.287 1.00 0.00 C ATOM 551 C VAL A 41 -3.869 1.748 -1.472 1.00 0.00 C ATOM 552 O VAL A 41 -4.087 0.552 -1.667 1.00 0.00 O ATOM 553 CB VAL A 41 -6.029 2.156 -0.267 1.00 0.00 C ATOM 554 CG1 VAL A 41 -6.984 3.236 0.220 1.00 0.00 C ATOM 555 CG2 VAL A 41 -6.799 0.982 -0.857 1.00 0.00 C ATOM 0 H VAL A 41 -5.984 2.250 -3.090 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.630 3.676 -0.895 1.00 0.00 H new ATOM 0 HB VAL A 41 -5.462 1.786 0.588 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -7.684 2.806 0.936 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.417 4.033 0.700 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -7.536 3.643 -0.627 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.499 0.596 -0.116 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.349 1.313 -1.738 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -6.101 0.195 -1.141 1.00 0.00 H new ATOM 565 N ILE A 42 -2.637 2.258 -1.400 1.00 0.00 N ATOM 566 CA ILE A 42 -1.450 1.419 -1.548 1.00 0.00 C ATOM 567 C ILE A 42 -1.039 0.837 -0.196 1.00 0.00 C ATOM 568 O ILE A 42 -1.218 1.477 0.843 1.00 0.00 O ATOM 569 CB ILE A 42 -0.270 2.207 -2.172 1.00 0.00 C ATOM 570 CG1 ILE A 42 0.811 1.247 -2.688 1.00 0.00 C ATOM 571 CG2 ILE A 42 0.321 3.192 -1.170 1.00 0.00 C ATOM 572 CD1 ILE A 42 1.008 1.311 -4.189 1.00 0.00 C ATOM 0 H ILE A 42 -2.438 3.246 -1.240 1.00 0.00 H new ATOM 0 HA ILE A 42 -1.703 0.604 -2.226 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.656 2.776 -3.017 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.756 1.477 -2.195 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.545 0.228 -2.407 1.00 0.00 H new ATOM 0 HG21 ILE A 42 1.147 3.731 -1.634 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.447 3.901 -0.860 1.00 0.00 H new ATOM 0 HG23 ILE A 42 0.686 2.649 -0.298 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.786 0.607 -4.484 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.075 1.052 -4.690 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.305 2.320 -4.474 1.00 0.00 H new ATOM 584 N LEU A 43 -0.501 -0.383 -0.209 1.00 0.00 N ATOM 585 CA LEU A 43 -0.082 -1.048 1.021 1.00 0.00 C ATOM 586 C LEU A 43 1.401 -1.378 0.987 1.00 0.00 C ATOM 587 O LEU A 43 1.895 -1.933 0.007 1.00 0.00 O ATOM 588 CB LEU A 43 -0.883 -2.334 1.229 1.00 0.00 C ATOM 589 CG LEU A 43 -2.390 -2.142 1.384 1.00 0.00 C ATOM 590 CD1 LEU A 43 -3.115 -3.471 1.257 1.00 0.00 C ATOM 591 CD2 LEU A 43 -2.704 -1.490 2.719 1.00 0.00 C ATOM 0 H LEU A 43 -0.346 -0.928 -1.057 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.269 -0.364 1.849 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.702 -2.997 0.383 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.504 -2.840 2.117 1.00 0.00 H new ATOM 0 HG LEU A 43 -2.738 -1.486 0.586 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.187 -3.313 1.370 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -2.914 -3.903 0.277 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -2.765 -4.152 2.033 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -3.782 -1.359 2.816 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.341 -2.124 3.528 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.214 -0.518 2.773 1.00 0.00 H new ATOM 603 N PHE A 44 2.098 -1.044 2.067 1.00 0.00 N ATOM 604 CA PHE A 44 3.529 -1.312 2.173 1.00 0.00 C ATOM 605 C PHE A 44 3.806 -2.264 3.329 1.00 0.00 C ATOM 606 O PHE A 44 3.306 -2.059 4.437 1.00 0.00 O ATOM 607 CB PHE A 44 4.297 -0.003 2.377 1.00 0.00 C ATOM 608 CG PHE A 44 5.555 0.090 1.561 1.00 0.00 C ATOM 609 CD1 PHE A 44 5.495 0.121 0.179 1.00 0.00 C ATOM 610 CD2 PHE A 44 6.794 0.147 2.178 1.00 0.00 C ATOM 611 CE1 PHE A 44 6.648 0.208 -0.576 1.00 0.00 C ATOM 612 CE2 PHE A 44 7.952 0.233 1.427 1.00 0.00 C ATOM 613 CZ PHE A 44 7.879 0.262 0.049 1.00 0.00 C ATOM 0 H PHE A 44 1.695 -0.586 2.884 1.00 0.00 H new ATOM 0 HA PHE A 44 3.864 -1.779 1.247 1.00 0.00 H new ATOM 0 HB2 PHE A 44 3.646 0.834 2.123 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.550 0.099 3.432 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.536 0.077 -0.315 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.856 0.124 3.256 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.588 0.234 -1.654 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.913 0.277 1.918 1.00 0.00 H new ATOM 0 HZ PHE A 44 8.782 0.327 -0.539 1.00 0.00 H new ATOM 623 N CYS A 45 4.598 -3.310 3.078 1.00 0.00 N ATOM 624 CA CYS A 45 4.909 -4.277 4.131 1.00 0.00 C ATOM 625 C CYS A 45 5.718 -3.628 5.255 1.00 0.00 C ATOM 626 O CYS A 45 6.491 -2.697 5.021 1.00 0.00 O ATOM 627 CB CYS A 45 5.655 -5.487 3.569 1.00 0.00 C ATOM 628 SG CYS A 45 5.585 -6.937 4.667 1.00 0.00 S ATOM 0 H CYS A 45 5.027 -3.506 2.174 1.00 0.00 H new ATOM 0 HA CYS A 45 3.962 -4.623 4.546 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.231 -5.751 2.600 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.697 -5.217 3.398 1.00 0.00 H new ATOM 0 HG CYS A 45 4.884 -6.648 5.723 1.00 0.00 H new ATOM 633 N ASP A 46 5.523 -4.118 6.480 1.00 0.00 N ATOM 634 CA ASP A 46 6.221 -3.578 7.647 1.00 0.00 C ATOM 635 C ASP A 46 7.625 -4.169 7.818 1.00 0.00 C ATOM 636 O ASP A 46 8.440 -3.622 8.565 1.00 0.00 O ATOM 637 CB ASP A 46 5.387 -3.802 8.914 1.00 0.00 C ATOM 638 CG ASP A 46 4.866 -2.501 9.498 1.00 0.00 C ATOM 639 OD1 ASP A 46 4.212 -1.734 8.755 1.00 0.00 O ATOM 640 OD2 ASP A 46 5.113 -2.247 10.694 1.00 0.00 O ATOM 0 H ASP A 46 4.887 -4.888 6.690 1.00 0.00 H new ATOM 0 HA ASP A 46 6.346 -2.508 7.480 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.546 -4.456 8.682 1.00 0.00 H new ATOM 0 HB3 ASP A 46 5.994 -4.315 9.660 1.00 0.00 H new ATOM 645 N MET A 47 7.923 -5.259 7.108 1.00 0.00 N ATOM 646 CA MET A 47 9.241 -5.878 7.172 1.00 0.00 C ATOM 647 C MET A 47 9.769 -6.108 5.757 1.00 0.00 C ATOM 648 O MET A 47 10.748 -6.831 5.555 1.00 0.00 O ATOM 649 CB MET A 47 9.173 -7.205 7.935 1.00 0.00 C ATOM 650 CG MET A 47 9.677 -7.114 9.366 1.00 0.00 C ATOM 651 SD MET A 47 8.489 -6.329 10.474 1.00 0.00 S ATOM 652 CE MET A 47 9.578 -5.682 11.740 1.00 0.00 C ATOM 0 H MET A 47 7.267 -5.728 6.483 1.00 0.00 H new ATOM 0 HA MET A 47 9.920 -5.211 7.704 1.00 0.00 H new ATOM 0 HB2 MET A 47 8.141 -7.556 7.944 1.00 0.00 H new ATOM 0 HB3 MET A 47 9.759 -7.952 7.400 1.00 0.00 H new ATOM 0 HG2 MET A 47 9.902 -8.116 9.732 1.00 0.00 H new ATOM 0 HG3 MET A 47 10.610 -6.551 9.383 1.00 0.00 H new ATOM 0 HE1 MET A 47 8.988 -5.167 12.499 1.00 0.00 H new ATOM 0 HE2 MET A 47 10.127 -6.503 12.202 1.00 0.00 H new ATOM 0 HE3 MET A 47 10.282 -4.982 11.291 1.00 0.00 H new ATOM 662 N CYS A 48 9.091 -5.495 4.781 1.00 0.00 N ATOM 663 CA CYS A 48 9.445 -5.633 3.385 1.00 0.00 C ATOM 664 C CYS A 48 9.067 -4.378 2.595 1.00 0.00 C ATOM 665 O CYS A 48 8.642 -3.373 3.169 1.00 0.00 O ATOM 666 CB CYS A 48 8.714 -6.843 2.808 1.00 0.00 C ATOM 667 SG CYS A 48 8.895 -8.376 3.772 1.00 0.00 S ATOM 0 H CYS A 48 8.285 -4.893 4.947 1.00 0.00 H new ATOM 0 HA CYS A 48 10.524 -5.770 3.306 1.00 0.00 H new ATOM 0 HB2 CYS A 48 7.653 -6.604 2.727 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.079 -7.022 1.796 1.00 0.00 H new ATOM 0 HG CYS A 48 9.785 -8.200 4.704 1.00 0.00 H new ATOM 672 N ASN A 49 9.208 -4.457 1.272 1.00 0.00 N ATOM 673 CA ASN A 49 8.865 -3.351 0.383 1.00 0.00 C ATOM 674 C ASN A 49 7.631 -3.684 -0.463 1.00 0.00 C ATOM 675 O ASN A 49 7.316 -2.961 -1.411 1.00 0.00 O ATOM 676 CB ASN A 49 10.046 -3.011 -0.534 1.00 0.00 C ATOM 677 CG ASN A 49 11.345 -2.822 0.226 1.00 0.00 C ATOM 678 OD1 ASN A 49 11.726 -1.698 0.551 1.00 0.00 O ATOM 679 ND2 ASN A 49 12.034 -3.921 0.515 1.00 0.00 N ATOM 0 H ASN A 49 9.561 -5.284 0.790 1.00 0.00 H new ATOM 0 HA ASN A 49 8.635 -2.486 1.005 1.00 0.00 H new ATOM 0 HB2 ASN A 49 10.172 -3.808 -1.267 1.00 0.00 H new ATOM 0 HB3 ASN A 49 9.819 -2.100 -1.089 1.00 0.00 H new ATOM 0 HD21 ASN A 49 12.915 -3.851 1.025 1.00 0.00 H new ATOM 0 HD22 ASN A 49 11.682 -4.834 0.227 1.00 0.00 H new ATOM 686 N LEU A 50 6.941 -4.785 -0.126 1.00 0.00 N ATOM 687 CA LEU A 50 5.754 -5.207 -0.867 1.00 0.00 C ATOM 688 C LEU A 50 4.735 -4.075 -0.949 1.00 0.00 C ATOM 689 O LEU A 50 3.926 -3.884 -0.037 1.00 0.00 O ATOM 690 CB LEU A 50 5.125 -6.444 -0.214 1.00 0.00 C ATOM 691 CG LEU A 50 3.903 -7.010 -0.942 1.00 0.00 C ATOM 692 CD1 LEU A 50 4.318 -8.087 -1.938 1.00 0.00 C ATOM 693 CD2 LEU A 50 2.893 -7.560 0.057 1.00 0.00 C ATOM 0 H LEU A 50 7.188 -5.394 0.654 1.00 0.00 H new ATOM 0 HA LEU A 50 6.061 -5.466 -1.880 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.882 -7.225 -0.146 1.00 0.00 H new ATOM 0 HB3 LEU A 50 4.836 -6.190 0.806 1.00 0.00 H new ATOM 0 HG LEU A 50 3.430 -6.200 -1.497 1.00 0.00 H new ATOM 0 HD11 LEU A 50 3.434 -8.475 -2.444 1.00 0.00 H new ATOM 0 HD12 LEU A 50 4.999 -7.659 -2.674 1.00 0.00 H new ATOM 0 HD13 LEU A 50 4.819 -8.898 -1.409 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.031 -7.958 -0.479 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.356 -8.355 0.642 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.569 -6.761 0.724 1.00 0.00 H new ATOM 705 N ALA A 51 4.790 -3.320 -2.045 1.00 0.00 N ATOM 706 CA ALA A 51 3.883 -2.203 -2.252 1.00 0.00 C ATOM 707 C ALA A 51 2.794 -2.573 -3.253 1.00 0.00 C ATOM 708 O ALA A 51 3.037 -2.591 -4.457 1.00 0.00 O ATOM 709 CB ALA A 51 4.647 -0.980 -2.737 1.00 0.00 C ATOM 0 H ALA A 51 5.457 -3.466 -2.803 1.00 0.00 H new ATOM 0 HA ALA A 51 3.411 -1.966 -1.298 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.953 -0.153 -2.887 1.00 0.00 H new ATOM 0 HB2 ALA A 51 5.392 -0.698 -1.993 1.00 0.00 H new ATOM 0 HB3 ALA A 51 5.144 -1.212 -3.679 1.00 0.00 H new ATOM 715 N VAL A 52 1.599 -2.877 -2.751 1.00 0.00 N ATOM 716 CA VAL A 52 0.481 -3.249 -3.616 1.00 0.00 C ATOM 717 C VAL A 52 -0.846 -2.765 -3.039 1.00 0.00 C ATOM 718 O VAL A 52 -1.114 -2.957 -1.852 1.00 0.00 O ATOM 719 CB VAL A 52 0.409 -4.782 -3.820 1.00 0.00 C ATOM 720 CG1 VAL A 52 1.534 -5.262 -4.727 1.00 0.00 C ATOM 721 CG2 VAL A 52 0.449 -5.511 -2.484 1.00 0.00 C ATOM 0 H VAL A 52 1.380 -2.873 -1.755 1.00 0.00 H new ATOM 0 HA VAL A 52 0.655 -2.768 -4.579 1.00 0.00 H new ATOM 0 HB VAL A 52 -0.540 -5.011 -4.304 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.462 -6.342 -4.855 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.451 -4.775 -5.699 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.495 -5.013 -4.277 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.397 -6.586 -2.655 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.377 -5.270 -1.966 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -0.399 -5.199 -1.874 1.00 0.00 H new ATOM 731 N HIS A 53 -1.690 -2.157 -3.877 1.00 0.00 N ATOM 732 CA HIS A 53 -2.997 -1.683 -3.415 1.00 0.00 C ATOM 733 C HIS A 53 -3.808 -2.856 -2.866 1.00 0.00 C ATOM 734 O HIS A 53 -3.710 -3.972 -3.379 1.00 0.00 O ATOM 735 CB HIS A 53 -3.784 -1.001 -4.546 1.00 0.00 C ATOM 736 CG HIS A 53 -3.060 0.130 -5.212 1.00 0.00 C ATOM 737 ND1 HIS A 53 -2.503 -0.013 -6.458 1.00 0.00 N ATOM 738 CD2 HIS A 53 -2.851 1.397 -4.778 1.00 0.00 C ATOM 739 CE1 HIS A 53 -1.973 1.160 -6.757 1.00 0.00 C ATOM 740 NE2 HIS A 53 -2.159 2.047 -5.768 1.00 0.00 N ATOM 0 H HIS A 53 -1.496 -1.983 -4.863 1.00 0.00 H new ATOM 0 HA HIS A 53 -2.826 -0.947 -2.629 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -4.035 -1.748 -5.299 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -4.725 -0.626 -4.142 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -2.499 -0.854 -7.036 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -3.168 1.815 -3.834 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -1.456 1.377 -7.680 1.00 0.00 H new ATOM 748 N GLN A 54 -4.612 -2.611 -1.831 1.00 0.00 N ATOM 749 CA GLN A 54 -5.431 -3.672 -1.239 1.00 0.00 C ATOM 750 C GLN A 54 -6.441 -4.228 -2.251 1.00 0.00 C ATOM 751 O GLN A 54 -6.924 -5.351 -2.099 1.00 0.00 O ATOM 752 CB GLN A 54 -6.155 -3.173 0.017 1.00 0.00 C ATOM 753 CG GLN A 54 -7.246 -2.145 -0.253 1.00 0.00 C ATOM 754 CD GLN A 54 -8.644 -2.711 -0.070 1.00 0.00 C ATOM 755 OE1 GLN A 54 -9.484 -2.615 -0.963 1.00 0.00 O ATOM 756 NE2 GLN A 54 -8.901 -3.301 1.095 1.00 0.00 N ATOM 0 H GLN A 54 -4.714 -1.698 -1.388 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.759 -4.480 -0.951 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -6.596 -4.027 0.531 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -5.422 -2.737 0.695 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -7.112 -1.295 0.416 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -7.141 -1.769 -1.271 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -8.175 -3.359 1.809 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -9.824 -3.695 1.274 1.00 0.00 H new ATOM 765 N GLU A 55 -6.732 -3.450 -3.297 1.00 0.00 N ATOM 766 CA GLU A 55 -7.652 -3.878 -4.347 1.00 0.00 C ATOM 767 C GLU A 55 -6.883 -4.606 -5.441 1.00 0.00 C ATOM 768 O GLU A 55 -7.432 -5.433 -6.170 1.00 0.00 O ATOM 769 CB GLU A 55 -8.390 -2.676 -4.935 1.00 0.00 C ATOM 770 CG GLU A 55 -9.714 -2.376 -4.251 1.00 0.00 C ATOM 771 CD GLU A 55 -10.785 -1.932 -5.228 1.00 0.00 C ATOM 772 OE1 GLU A 55 -11.510 -2.804 -5.751 1.00 0.00 O ATOM 773 OE2 GLU A 55 -10.897 -0.712 -5.472 1.00 0.00 O ATOM 0 H GLU A 55 -6.341 -2.518 -3.437 1.00 0.00 H new ATOM 0 HA GLU A 55 -8.387 -4.556 -3.914 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -7.748 -1.798 -4.866 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -8.571 -2.855 -5.995 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -10.056 -3.266 -3.722 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -9.564 -1.598 -3.503 1.00 0.00 H new ATOM 780 N CYS A 56 -5.600 -4.273 -5.541 1.00 0.00 N ATOM 781 CA CYS A 56 -4.711 -4.853 -6.521 1.00 0.00 C ATOM 782 C CYS A 56 -4.238 -6.229 -6.069 1.00 0.00 C ATOM 783 O CYS A 56 -4.197 -7.174 -6.856 1.00 0.00 O ATOM 784 CB CYS A 56 -3.517 -3.923 -6.709 1.00 0.00 C ATOM 785 SG CYS A 56 -3.445 -3.114 -8.337 1.00 0.00 S ATOM 0 H CYS A 56 -5.152 -3.586 -4.935 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.241 -4.973 -7.466 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.545 -3.155 -5.936 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -2.600 -4.493 -6.559 1.00 0.00 H new ATOM 0 HG CYS A 56 -2.295 -2.524 -8.478 1.00 0.00 H new ATOM 790 N TYR A 57 -3.877 -6.330 -4.792 1.00 0.00 N ATOM 791 CA TYR A 57 -3.402 -7.586 -4.227 1.00 0.00 C ATOM 792 C TYR A 57 -4.564 -8.535 -3.916 1.00 0.00 C ATOM 793 O TYR A 57 -4.392 -9.755 -3.918 1.00 0.00 O ATOM 794 CB TYR A 57 -2.584 -7.320 -2.962 1.00 0.00 C ATOM 795 CG TYR A 57 -1.615 -8.430 -2.610 1.00 0.00 C ATOM 796 CD1 TYR A 57 -0.453 -8.624 -3.346 1.00 0.00 C ATOM 797 CD2 TYR A 57 -1.859 -9.275 -1.534 1.00 0.00 C ATOM 798 CE1 TYR A 57 0.437 -9.631 -3.023 1.00 0.00 C ATOM 799 CE2 TYR A 57 -0.972 -10.283 -1.204 1.00 0.00 C ATOM 800 CZ TYR A 57 0.173 -10.456 -1.949 1.00 0.00 C ATOM 801 OH TYR A 57 1.058 -11.458 -1.620 1.00 0.00 O ATOM 0 H TYR A 57 -3.905 -5.555 -4.130 1.00 0.00 H new ATOM 0 HA TYR A 57 -2.766 -8.068 -4.970 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -2.027 -6.392 -3.091 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -3.266 -7.169 -2.126 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -0.241 -7.977 -4.185 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -2.755 -9.142 -0.946 1.00 0.00 H new ATOM 0 HE1 TYR A 57 1.334 -9.771 -3.608 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -1.176 -10.932 -0.365 1.00 0.00 H new ATOM 0 HH TYR A 57 0.724 -11.946 -0.839 1.00 0.00 H new ATOM 811 N GLY A 58 -5.738 -7.966 -3.638 1.00 0.00 N ATOM 812 CA GLY A 58 -6.904 -8.772 -3.319 1.00 0.00 C ATOM 813 C GLY A 58 -7.115 -8.914 -1.822 1.00 0.00 C ATOM 814 O GLY A 58 -7.593 -9.949 -1.353 1.00 0.00 O ATOM 0 H GLY A 58 -5.900 -6.959 -3.629 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -7.789 -8.320 -3.767 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -6.792 -9.761 -3.763 1.00 0.00 H new ATOM 818 N VAL A 59 -6.762 -7.870 -1.073 1.00 0.00 N ATOM 819 CA VAL A 59 -6.916 -7.875 0.377 1.00 0.00 C ATOM 820 C VAL A 59 -8.335 -7.463 0.767 1.00 0.00 C ATOM 821 O VAL A 59 -8.720 -6.306 0.590 1.00 0.00 O ATOM 822 CB VAL A 59 -5.906 -6.926 1.056 1.00 0.00 C ATOM 823 CG1 VAL A 59 -6.022 -7.016 2.570 1.00 0.00 C ATOM 824 CG2 VAL A 59 -4.485 -7.237 0.606 1.00 0.00 C ATOM 0 H VAL A 59 -6.367 -7.009 -1.450 1.00 0.00 H new ATOM 0 HA VAL A 59 -6.723 -8.892 0.720 1.00 0.00 H new ATOM 0 HB VAL A 59 -6.141 -5.905 0.754 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -5.302 -6.340 3.031 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -7.030 -6.735 2.875 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -5.817 -8.037 2.891 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -3.790 -6.556 1.097 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -4.236 -8.264 0.872 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -4.410 -7.114 -0.474 1.00 0.00 H new ATOM 834 N PRO A 60 -9.135 -8.408 1.298 1.00 0.00 N ATOM 835 CA PRO A 60 -10.519 -8.132 1.701 1.00 0.00 C ATOM 836 C PRO A 60 -10.614 -7.314 2.991 1.00 0.00 C ATOM 837 O PRO A 60 -11.480 -6.447 3.117 1.00 0.00 O ATOM 838 CB PRO A 60 -11.112 -9.529 1.898 1.00 0.00 C ATOM 839 CG PRO A 60 -9.951 -10.387 2.264 1.00 0.00 C ATOM 840 CD PRO A 60 -8.762 -9.818 1.536 1.00 0.00 C ATOM 0 HA PRO A 60 -11.044 -7.530 0.960 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -11.868 -9.531 2.683 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -11.596 -9.885 0.989 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -9.787 -10.381 3.342 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -10.126 -11.423 1.974 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -7.853 -9.896 2.133 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -8.576 -10.346 0.601 1.00 0.00 H new ATOM 848 N TYR A 61 -9.724 -7.593 3.947 1.00 0.00 N ATOM 849 CA TYR A 61 -9.719 -6.879 5.220 1.00 0.00 C ATOM 850 C TYR A 61 -8.381 -6.180 5.448 1.00 0.00 C ATOM 851 O TYR A 61 -7.322 -6.747 5.172 1.00 0.00 O ATOM 852 CB TYR A 61 -10.010 -7.847 6.369 1.00 0.00 C ATOM 853 CG TYR A 61 -10.659 -7.187 7.568 1.00 0.00 C ATOM 854 CD1 TYR A 61 -9.887 -6.600 8.562 1.00 0.00 C ATOM 855 CD2 TYR A 61 -12.040 -7.152 7.702 1.00 0.00 C ATOM 856 CE1 TYR A 61 -10.476 -5.995 9.658 1.00 0.00 C ATOM 857 CE2 TYR A 61 -12.635 -6.550 8.793 1.00 0.00 C ATOM 858 CZ TYR A 61 -11.849 -5.974 9.769 1.00 0.00 C ATOM 859 OH TYR A 61 -12.439 -5.373 10.857 1.00 0.00 O ATOM 0 H TYR A 61 -9.001 -8.307 3.861 1.00 0.00 H new ATOM 0 HA TYR A 61 -10.500 -6.119 5.188 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -10.660 -8.643 6.007 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -9.077 -8.316 6.683 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -8.810 -6.616 8.478 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -12.659 -7.603 6.941 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -9.863 -5.542 10.423 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -13.711 -6.530 8.882 1.00 0.00 H new ATOM 0 HH TYR A 61 -13.413 -5.444 10.782 1.00 0.00 H new ATOM 869 N ILE A 62 -8.437 -4.946 5.952 1.00 0.00 N ATOM 870 CA ILE A 62 -7.231 -4.163 6.215 1.00 0.00 C ATOM 871 C ILE A 62 -6.877 -4.180 7.706 1.00 0.00 C ATOM 872 O ILE A 62 -7.529 -3.518 8.513 1.00 0.00 O ATOM 873 CB ILE A 62 -7.389 -2.699 5.742 1.00 0.00 C ATOM 874 CG1 ILE A 62 -7.845 -2.654 4.279 1.00 0.00 C ATOM 875 CG2 ILE A 62 -6.081 -1.936 5.913 1.00 0.00 C ATOM 876 CD1 ILE A 62 -8.196 -1.264 3.790 1.00 0.00 C ATOM 0 H ILE A 62 -9.307 -4.468 6.186 1.00 0.00 H new ATOM 0 HA ILE A 62 -6.423 -4.627 5.650 1.00 0.00 H new ATOM 0 HB ILE A 62 -8.151 -2.221 6.358 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -7.054 -3.062 3.649 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -8.714 -3.301 4.159 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -6.212 -0.908 5.575 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -5.793 -1.938 6.964 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -5.300 -2.415 5.322 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -8.509 -1.313 2.747 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -9.008 -0.860 4.394 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.323 -0.617 3.876 1.00 0.00 H new ATOM 888 N PRO A 63 -5.833 -4.947 8.087 1.00 0.00 N ATOM 889 CA PRO A 63 -5.384 -5.058 9.485 1.00 0.00 C ATOM 890 C PRO A 63 -4.973 -3.710 10.082 1.00 0.00 C ATOM 891 O PRO A 63 -4.552 -2.805 9.358 1.00 0.00 O ATOM 892 CB PRO A 63 -4.171 -5.993 9.404 1.00 0.00 C ATOM 893 CG PRO A 63 -4.332 -6.729 8.119 1.00 0.00 C ATOM 894 CD PRO A 63 -5.013 -5.773 7.183 1.00 0.00 C ATOM 0 HA PRO A 63 -6.181 -5.424 10.132 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -3.238 -5.430 9.421 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -4.145 -6.679 10.251 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -3.366 -7.042 7.724 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -4.927 -7.632 8.257 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -4.294 -5.171 6.628 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -5.625 -6.296 6.448 1.00 0.00 H new ATOM 902 N GLU A 64 -5.097 -3.590 11.406 1.00 0.00 N ATOM 903 CA GLU A 64 -4.743 -2.355 12.111 1.00 0.00 C ATOM 904 C GLU A 64 -3.312 -2.398 12.656 1.00 0.00 C ATOM 905 O GLU A 64 -2.638 -1.368 12.715 1.00 0.00 O ATOM 906 CB GLU A 64 -5.732 -2.097 13.253 1.00 0.00 C ATOM 907 CG GLU A 64 -6.892 -1.194 12.859 1.00 0.00 C ATOM 908 CD GLU A 64 -7.940 -1.051 13.952 1.00 0.00 C ATOM 909 OE1 GLU A 64 -7.568 -1.061 15.145 1.00 0.00 O ATOM 910 OE2 GLU A 64 -9.134 -0.926 13.611 1.00 0.00 O ATOM 0 H GLU A 64 -5.441 -4.334 12.013 1.00 0.00 H new ATOM 0 HA GLU A 64 -4.798 -1.539 11.391 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -6.127 -3.051 13.603 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -5.199 -1.646 14.090 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -6.505 -0.207 12.605 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -7.365 -1.592 11.961 1.00 0.00 H new ATOM 917 N GLY A 65 -2.851 -3.587 13.059 1.00 0.00 N ATOM 918 CA GLY A 65 -1.505 -3.723 13.595 1.00 0.00 C ATOM 919 C GLY A 65 -0.433 -3.666 12.520 1.00 0.00 C ATOM 920 O GLY A 65 -0.322 -2.672 11.798 1.00 0.00 O ATOM 0 H GLY A 65 -3.386 -4.454 13.023 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -1.327 -2.930 14.321 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -1.426 -4.669 14.130 1.00 0.00 H new ATOM 924 N GLN A 66 0.361 -4.731 12.415 1.00 0.00 N ATOM 925 CA GLN A 66 1.435 -4.797 11.422 1.00 0.00 C ATOM 926 C GLN A 66 1.016 -5.621 10.205 1.00 0.00 C ATOM 927 O GLN A 66 0.125 -6.470 10.291 1.00 0.00 O ATOM 928 CB GLN A 66 2.697 -5.402 12.040 1.00 0.00 C ATOM 929 CG GLN A 66 3.561 -4.396 12.786 1.00 0.00 C ATOM 930 CD GLN A 66 4.848 -5.008 13.314 1.00 0.00 C ATOM 931 OE1 GLN A 66 5.126 -4.952 14.511 1.00 0.00 O ATOM 932 NE2 GLN A 66 5.641 -5.593 12.421 1.00 0.00 N ATOM 0 H GLN A 66 0.282 -5.560 13.004 1.00 0.00 H new ATOM 0 HA GLN A 66 1.644 -3.779 11.095 1.00 0.00 H new ATOM 0 HB2 GLN A 66 2.408 -6.198 12.727 1.00 0.00 H new ATOM 0 HB3 GLN A 66 3.292 -5.862 11.251 1.00 0.00 H new ATOM 0 HG2 GLN A 66 3.803 -3.567 12.121 1.00 0.00 H new ATOM 0 HG3 GLN A 66 2.992 -3.981 13.618 1.00 0.00 H new ATOM 0 HE21 GLN A 66 5.371 -5.617 11.438 1.00 0.00 H new ATOM 0 HE22 GLN A 66 6.519 -6.018 12.720 1.00 0.00 H new ATOM 941 N TRP A 67 1.674 -5.369 9.072 1.00 0.00 N ATOM 942 CA TRP A 67 1.385 -6.092 7.838 1.00 0.00 C ATOM 943 C TRP A 67 2.606 -6.881 7.372 1.00 0.00 C ATOM 944 O TRP A 67 3.591 -6.301 6.912 1.00 0.00 O ATOM 945 CB TRP A 67 0.934 -5.124 6.734 1.00 0.00 C ATOM 946 CG TRP A 67 0.286 -5.817 5.570 1.00 0.00 C ATOM 947 CD1 TRP A 67 -0.626 -6.831 5.629 1.00 0.00 C ATOM 948 CD2 TRP A 67 0.502 -5.551 4.178 1.00 0.00 C ATOM 949 NE1 TRP A 67 -0.987 -7.215 4.362 1.00 0.00 N ATOM 950 CE2 TRP A 67 -0.311 -6.443 3.453 1.00 0.00 C ATOM 951 CE3 TRP A 67 1.304 -4.648 3.473 1.00 0.00 C ATOM 952 CZ2 TRP A 67 -0.346 -6.456 2.061 1.00 0.00 C ATOM 953 CZ3 TRP A 67 1.266 -4.661 2.091 1.00 0.00 C ATOM 954 CH2 TRP A 67 0.448 -5.559 1.397 1.00 0.00 C ATOM 0 H TRP A 67 2.411 -4.669 8.986 1.00 0.00 H new ATOM 0 HA TRP A 67 0.575 -6.792 8.043 1.00 0.00 H new ATOM 0 HB2 TRP A 67 0.234 -4.403 7.155 1.00 0.00 H new ATOM 0 HB3 TRP A 67 1.797 -4.560 6.379 1.00 0.00 H new ATOM 0 HD1 TRP A 67 -1.008 -7.267 6.540 1.00 0.00 H new ATOM 0 HE1 TRP A 67 -1.651 -7.955 4.134 1.00 0.00 H new ATOM 0 HE3 TRP A 67 1.942 -3.953 3.999 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 -0.977 -7.149 1.524 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 1.879 -3.965 1.537 1.00 0.00 H new ATOM 0 HH2 TRP A 67 0.442 -5.545 0.317 1.00 0.00 H new ATOM 965 N LEU A 68 2.525 -8.207 7.486 1.00 0.00 N ATOM 966 CA LEU A 68 3.612 -9.089 7.066 1.00 0.00 C ATOM 967 C LEU A 68 3.156 -9.953 5.895 1.00 0.00 C ATOM 968 O LEU A 68 2.347 -10.865 6.071 1.00 0.00 O ATOM 969 CB LEU A 68 4.068 -10.008 8.216 1.00 0.00 C ATOM 970 CG LEU A 68 4.896 -9.354 9.337 1.00 0.00 C ATOM 971 CD1 LEU A 68 6.344 -9.183 8.901 1.00 0.00 C ATOM 972 CD2 LEU A 68 4.305 -8.016 9.761 1.00 0.00 C ATOM 0 H LEU A 68 1.714 -8.694 7.867 1.00 0.00 H new ATOM 0 HA LEU A 68 4.451 -8.461 6.767 1.00 0.00 H new ATOM 0 HB2 LEU A 68 3.182 -10.456 8.665 1.00 0.00 H new ATOM 0 HB3 LEU A 68 4.655 -10.821 7.789 1.00 0.00 H new ATOM 0 HG LEU A 68 4.866 -10.018 10.201 1.00 0.00 H new ATOM 0 HD11 LEU A 68 6.914 -8.719 9.706 1.00 0.00 H new ATOM 0 HD12 LEU A 68 6.772 -10.158 8.669 1.00 0.00 H new ATOM 0 HD13 LEU A 68 6.385 -8.549 8.015 1.00 0.00 H new ATOM 0 HD21 LEU A 68 4.915 -7.583 10.554 1.00 0.00 H new ATOM 0 HD22 LEU A 68 4.287 -7.339 8.907 1.00 0.00 H new ATOM 0 HD23 LEU A 68 3.289 -8.166 10.126 1.00 0.00 H new ATOM 984 N CYS A 69 3.672 -9.663 4.701 1.00 0.00 N ATOM 985 CA CYS A 69 3.313 -10.422 3.508 1.00 0.00 C ATOM 986 C CYS A 69 3.641 -11.905 3.693 1.00 0.00 C ATOM 987 O CYS A 69 4.402 -12.279 4.587 1.00 0.00 O ATOM 988 CB CYS A 69 4.028 -9.861 2.271 1.00 0.00 C ATOM 989 SG CYS A 69 5.843 -10.029 2.297 1.00 0.00 S ATOM 0 H CYS A 69 4.339 -8.909 4.536 1.00 0.00 H new ATOM 0 HA CYS A 69 2.238 -10.325 3.354 1.00 0.00 H new ATOM 0 HB2 CYS A 69 3.643 -10.366 1.385 1.00 0.00 H new ATOM 0 HB3 CYS A 69 3.776 -8.805 2.170 1.00 0.00 H new ATOM 0 HG CYS A 69 6.253 -10.121 3.527 1.00 0.00 H new ATOM 994 N ARG A 70 3.038 -12.742 2.857 1.00 0.00 N ATOM 995 CA ARG A 70 3.230 -14.193 2.930 1.00 0.00 C ATOM 996 C ARG A 70 4.705 -14.611 2.978 1.00 0.00 C ATOM 997 O ARG A 70 5.021 -15.682 3.497 1.00 0.00 O ATOM 998 CB ARG A 70 2.548 -14.872 1.741 1.00 0.00 C ATOM 999 CG ARG A 70 1.695 -16.070 2.130 1.00 0.00 C ATOM 1000 CD ARG A 70 0.326 -16.014 1.472 1.00 0.00 C ATOM 1001 NE ARG A 70 -0.521 -17.142 1.861 1.00 0.00 N ATOM 1002 CZ ARG A 70 -1.850 -17.163 1.717 1.00 0.00 C ATOM 1003 NH1 ARG A 70 -2.491 -16.120 1.191 1.00 0.00 N ATOM 1004 NH2 ARG A 70 -2.540 -18.231 2.097 1.00 0.00 N ATOM 0 H ARG A 70 2.407 -12.442 2.114 1.00 0.00 H new ATOM 0 HA ARG A 70 2.777 -14.515 3.867 1.00 0.00 H new ATOM 0 HB2 ARG A 70 1.922 -14.143 1.227 1.00 0.00 H new ATOM 0 HB3 ARG A 70 3.310 -15.194 1.031 1.00 0.00 H new ATOM 0 HG2 ARG A 70 2.203 -16.990 1.839 1.00 0.00 H new ATOM 0 HG3 ARG A 70 1.579 -16.099 3.213 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -0.168 -15.081 1.743 1.00 0.00 H new ATOM 0 HD3 ARG A 70 0.445 -16.008 0.389 1.00 0.00 H new ATOM 0 HE ARG A 70 -0.070 -17.962 2.267 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -1.968 -15.296 0.894 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -3.505 -16.145 1.085 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -2.056 -19.034 2.498 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -3.554 -18.248 1.988 1.00 0.00 H new ATOM 1018 N HIS A 71 5.606 -13.787 2.439 1.00 0.00 N ATOM 1019 CA HIS A 71 7.027 -14.127 2.430 1.00 0.00 C ATOM 1020 C HIS A 71 7.639 -13.969 3.811 1.00 0.00 C ATOM 1021 O HIS A 71 8.380 -14.836 4.274 1.00 0.00 O ATOM 1022 CB HIS A 71 7.782 -13.253 1.423 1.00 0.00 C ATOM 1023 CG HIS A 71 7.391 -13.498 -0.005 1.00 0.00 C ATOM 1024 ND1 HIS A 71 6.347 -14.324 -0.376 1.00 0.00 N ATOM 1025 CD2 HIS A 71 7.911 -13.016 -1.159 1.00 0.00 C ATOM 1026 CE1 HIS A 71 6.247 -14.339 -1.693 1.00 0.00 C ATOM 1027 NE2 HIS A 71 7.181 -13.553 -2.191 1.00 0.00 N ATOM 0 H HIS A 71 5.379 -12.891 2.008 1.00 0.00 H new ATOM 0 HA HIS A 71 7.116 -15.172 2.133 1.00 0.00 H new ATOM 0 HB2 HIS A 71 7.607 -12.204 1.663 1.00 0.00 H new ATOM 0 HB3 HIS A 71 8.852 -13.430 1.532 1.00 0.00 H new ATOM 0 HD2 HIS A 71 8.745 -12.336 -1.251 1.00 0.00 H new ATOM 0 HE1 HIS A 71 5.523 -14.900 -2.265 1.00 0.00 H new ATOM 0 HE2 HIS A 71 7.336 -13.373 -3.183 1.00 0.00 H new ATOM 1036 N CYS A 72 7.335 -12.854 4.461 1.00 0.00 N ATOM 1037 CA CYS A 72 7.870 -12.582 5.782 1.00 0.00 C ATOM 1038 C CYS A 72 7.075 -13.282 6.877 1.00 0.00 C ATOM 1039 O CYS A 72 7.660 -13.898 7.768 1.00 0.00 O ATOM 1040 CB CYS A 72 7.925 -11.088 6.027 1.00 0.00 C ATOM 1041 SG CYS A 72 6.329 -10.237 5.891 1.00 0.00 S ATOM 0 H CYS A 72 6.722 -12.126 4.094 1.00 0.00 H new ATOM 0 HA CYS A 72 8.883 -12.984 5.818 1.00 0.00 H new ATOM 0 HB2 CYS A 72 8.331 -10.912 7.023 1.00 0.00 H new ATOM 0 HB3 CYS A 72 8.620 -10.642 5.316 1.00 0.00 H new ATOM 0 HG CYS A 72 5.427 -11.071 5.466 1.00 0.00 H new