USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=14 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 11:sc= 1.33 USER MOD Set 1.2: A 48 CYS SG : rot -18:sc= -0.736 USER MOD Set 1.3: A 69 CYS SG : rot -18:sc= 0.663 USER MOD Set 1.4: A 72 CYS SG : rot -9:sc= -6.39! USER MOD Set 2.1: A 6 THR OG1 : rot 25:sc= 0.54 USER MOD Set 2.2: A 40 ASN : amide:sc= -0.24 X(o=0.3,f=0.44) USER MOD Set 3.1: A 5 GLN : amide:sc= -0.239 K(o=-0.18,f=-1.9!) USER MOD Set 3.2: A 39 SER OG : rot 180:sc= 0.0628 USER MOD Set 4.1: A 28 CYS SG : rot 160:sc= 0.693 USER MOD Set 4.2: A 31 CYS SG : rot -53:sc= 0.248 USER MOD Set 4.3: A 53 HIS : no HD1:sc= -1.13 K(o=-2.9,f=-4.4) USER MOD Set 4.4: A 56 CYS SG : rot 100:sc= -2.67 USER MOD Single : A 1 ALA N :NH3+ -136:sc= 0.843 (180deg=0.238) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.811 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 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc= -0.0682 X(o=-0.068,f=-0.078) USER MOD Single : A 54 GLN : amide:sc= -1.68 K(o=-1.7,f=-0.59) USER MOD Single : A 57 TYR OH : rot 100:sc= -0.68 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 71 HIS : no HD1:sc= -0.219 X(o=-0.22,f=-0.05) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.585 -2.583 9.283 1.00 0.00 N ATOM 2 CA ALA A 1 -0.926 -2.492 7.950 1.00 0.00 C ATOM 3 C ALA A 1 -0.929 -1.055 7.432 1.00 0.00 C ATOM 4 O ALA A 1 -1.975 -0.403 7.391 1.00 0.00 O ATOM 5 CB ALA A 1 -1.617 -3.412 6.952 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.017 -3.188 9.910 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.664 -1.632 9.697 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.535 -2.993 9.174 1.00 0.00 H new ATOM 0 HA ALA A 1 0.110 -2.810 8.065 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.124 -3.334 5.983 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.560 -4.441 7.306 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.662 -3.120 6.851 1.00 0.00 H new ATOM 13 N ARG A 2 0.249 -0.565 7.043 1.00 0.00 N ATOM 14 CA ARG A 2 0.383 0.799 6.532 1.00 0.00 C ATOM 15 C ARG A 2 -0.274 0.939 5.159 1.00 0.00 C ATOM 16 O ARG A 2 0.033 0.185 4.231 1.00 0.00 O ATOM 17 CB ARG A 2 1.859 1.197 6.449 1.00 0.00 C ATOM 18 CG ARG A 2 2.392 1.836 7.726 1.00 0.00 C ATOM 19 CD ARG A 2 3.912 1.915 7.723 1.00 0.00 C ATOM 20 NE ARG A 2 4.526 0.647 7.327 1.00 0.00 N ATOM 21 CZ ARG A 2 5.716 0.545 6.733 1.00 0.00 C ATOM 22 NH1 ARG A 2 6.464 1.623 6.522 1.00 0.00 N ATOM 23 NH2 ARG A 2 6.163 -0.648 6.358 1.00 0.00 N ATOM 0 H ARG A 2 1.122 -1.091 7.072 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.126 1.468 7.226 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.453 0.312 6.220 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.993 1.893 5.621 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.976 2.838 7.833 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.059 1.259 8.588 1.00 0.00 H new ATOM 0 HD2 ARG A 2 4.233 2.702 7.040 1.00 0.00 H new ATOM 0 HD3 ARG A 2 4.263 2.193 8.717 1.00 0.00 H new ATOM 0 HE ARG A 2 4.012 -0.213 7.517 1.00 0.00 H new ATOM 0 HH11 ARG A 2 6.130 2.541 6.815 1.00 0.00 H new ATOM 0 HH12 ARG A 2 7.372 1.532 6.067 1.00 0.00 H new ATOM 0 HH21 ARG A 2 5.597 -1.480 6.525 1.00 0.00 H new ATOM 0 HH22 ARG A 2 7.072 -0.732 5.903 1.00 0.00 H new ATOM 37 N THR A 3 -1.185 1.907 5.039 1.00 0.00 N ATOM 38 CA THR A 3 -1.896 2.148 3.784 1.00 0.00 C ATOM 39 C THR A 3 -1.911 3.635 3.433 1.00 0.00 C ATOM 40 O THR A 3 -2.156 4.482 4.295 1.00 0.00 O ATOM 41 CB THR A 3 -3.335 1.629 3.879 1.00 0.00 C ATOM 42 OG1 THR A 3 -3.397 0.435 4.643 1.00 0.00 O ATOM 43 CG2 THR A 3 -3.964 1.346 2.531 1.00 0.00 C ATOM 0 H THR A 3 -1.447 2.537 5.797 1.00 0.00 H new ATOM 0 HA THR A 3 -1.368 1.612 2.996 1.00 0.00 H new ATOM 0 HB THR A 3 -3.893 2.432 4.361 1.00 0.00 H new ATOM 0 HG1 THR A 3 -4.325 0.125 4.690 1.00 0.00 H new ATOM 0 HG21 THR A 3 -4.982 0.982 2.673 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.986 2.262 1.940 1.00 0.00 H new ATOM 0 HG23 THR A 3 -3.378 0.590 2.008 1.00 0.00 H new ATOM 51 N LYS A 4 -1.665 3.942 2.159 1.00 0.00 N ATOM 52 CA LYS A 4 -1.667 5.325 1.685 1.00 0.00 C ATOM 53 C LYS A 4 -2.862 5.568 0.765 1.00 0.00 C ATOM 54 O LYS A 4 -3.181 4.734 -0.082 1.00 0.00 O ATOM 55 CB LYS A 4 -0.359 5.647 0.951 1.00 0.00 C ATOM 56 CG LYS A 4 0.253 6.984 1.348 1.00 0.00 C ATOM 57 CD LYS A 4 0.985 7.635 0.183 1.00 0.00 C ATOM 58 CE LYS A 4 0.875 9.152 0.230 1.00 0.00 C ATOM 59 NZ LYS A 4 2.098 9.786 0.804 1.00 0.00 N ATOM 0 H LYS A 4 -1.462 3.251 1.437 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.749 5.984 2.549 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.363 4.854 1.148 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.546 5.648 -0.123 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.531 7.652 1.704 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.946 6.836 2.176 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.035 7.345 0.205 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.573 7.269 -0.757 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.708 9.534 -0.777 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.007 9.434 0.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.980 10.819 0.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.245 9.442 1.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.923 9.539 0.221 1.00 0.00 H new ATOM 73 N GLN A 5 -3.525 6.712 0.944 1.00 0.00 N ATOM 74 CA GLN A 5 -4.692 7.057 0.135 1.00 0.00 C ATOM 75 C GLN A 5 -4.372 8.187 -0.840 1.00 0.00 C ATOM 76 O GLN A 5 -3.924 9.261 -0.433 1.00 0.00 O ATOM 77 CB GLN A 5 -5.858 7.467 1.041 1.00 0.00 C ATOM 78 CG GLN A 5 -7.218 7.394 0.361 1.00 0.00 C ATOM 79 CD GLN A 5 -7.866 8.758 0.192 1.00 0.00 C ATOM 80 OE1 GLN A 5 -7.566 9.698 0.927 1.00 0.00 O ATOM 81 NE2 GLN A 5 -8.764 8.869 -0.779 1.00 0.00 N ATOM 0 H GLN A 5 -3.273 7.413 1.641 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.974 6.177 -0.442 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.867 6.823 1.920 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.692 8.485 1.393 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.105 6.927 -0.617 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.878 6.753 0.946 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -8.983 8.064 -1.366 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -9.235 9.760 -0.939 1.00 0.00 H new ATOM 90 N THR A 6 -4.608 7.938 -2.129 1.00 0.00 N ATOM 91 CA THR A 6 -4.345 8.937 -3.163 1.00 0.00 C ATOM 92 C THR A 6 -5.512 9.019 -4.147 1.00 0.00 C ATOM 93 O THR A 6 -5.863 8.030 -4.797 1.00 0.00 O ATOM 94 CB THR A 6 -3.039 8.610 -3.899 1.00 0.00 C ATOM 95 OG1 THR A 6 -3.176 7.446 -4.700 1.00 0.00 O ATOM 96 CG2 THR A 6 -1.870 8.383 -2.963 1.00 0.00 C ATOM 0 H THR A 6 -4.980 7.055 -2.480 1.00 0.00 H new ATOM 0 HA THR A 6 -4.239 9.910 -2.683 1.00 0.00 H new ATOM 0 HB THR A 6 -2.836 9.485 -4.516 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.119 7.319 -4.934 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.977 8.156 -3.545 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.699 9.282 -2.370 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.092 7.548 -2.299 1.00 0.00 H new ATOM 355 N ALA A 26 4.571 5.022 -2.500 1.00 0.00 N ATOM 356 CA ALA A 26 4.931 3.680 -2.961 1.00 0.00 C ATOM 357 C ALA A 26 4.464 3.432 -4.399 1.00 0.00 C ATOM 358 O ALA A 26 3.753 4.252 -4.981 1.00 0.00 O ATOM 359 CB ALA A 26 4.338 2.630 -2.031 1.00 0.00 C ATOM 0 HA ALA A 26 6.018 3.604 -2.946 1.00 0.00 H new ATOM 0 HB1 ALA A 26 4.612 1.636 -2.383 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.725 2.777 -1.023 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.252 2.725 -2.021 1.00 0.00 H new ATOM 365 N VAL A 27 4.868 2.288 -4.963 1.00 0.00 N ATOM 366 CA VAL A 27 4.494 1.921 -6.329 1.00 0.00 C ATOM 367 C VAL A 27 3.889 0.517 -6.375 1.00 0.00 C ATOM 368 O VAL A 27 4.571 -0.473 -6.095 1.00 0.00 O ATOM 369 CB VAL A 27 5.703 1.986 -7.290 1.00 0.00 C ATOM 370 CG1 VAL A 27 6.076 3.432 -7.583 1.00 0.00 C ATOM 371 CG2 VAL A 27 6.896 1.227 -6.719 1.00 0.00 C ATOM 0 H VAL A 27 5.455 1.600 -4.491 1.00 0.00 H new ATOM 0 HA VAL A 27 3.749 2.646 -6.656 1.00 0.00 H new ATOM 0 HB VAL A 27 5.417 1.508 -8.227 1.00 0.00 H new ATOM 0 HG11 VAL A 27 6.929 3.457 -8.261 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.230 3.940 -8.046 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.337 3.936 -6.653 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.733 1.288 -7.415 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.184 1.667 -5.764 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.625 0.182 -6.569 1.00 0.00 H new ATOM 381 N CYS A 28 2.603 0.438 -6.717 1.00 0.00 N ATOM 382 CA CYS A 28 1.897 -0.839 -6.790 1.00 0.00 C ATOM 383 C CYS A 28 2.553 -1.802 -7.785 1.00 0.00 C ATOM 384 O CYS A 28 3.171 -1.380 -8.764 1.00 0.00 O ATOM 385 CB CYS A 28 0.435 -0.605 -7.162 1.00 0.00 C ATOM 386 SG CYS A 28 -0.504 -2.131 -7.488 1.00 0.00 S ATOM 0 H CYS A 28 2.028 1.248 -6.949 1.00 0.00 H new ATOM 0 HA CYS A 28 1.951 -1.305 -5.806 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.051 -0.058 -6.354 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.394 0.030 -8.047 1.00 0.00 H new ATOM 0 HG CYS A 28 -1.776 -1.891 -7.373 1.00 0.00 H new ATOM 391 N SER A 29 2.415 -3.101 -7.512 1.00 0.00 N ATOM 392 CA SER A 29 2.992 -4.143 -8.364 1.00 0.00 C ATOM 393 C SER A 29 1.968 -4.696 -9.359 1.00 0.00 C ATOM 394 O SER A 29 2.314 -5.008 -10.498 1.00 0.00 O ATOM 395 CB SER A 29 3.539 -5.286 -7.505 1.00 0.00 C ATOM 396 OG SER A 29 4.404 -4.801 -6.492 1.00 0.00 O ATOM 0 H SER A 29 1.906 -3.458 -6.703 1.00 0.00 H new ATOM 0 HA SER A 29 3.804 -3.687 -8.931 1.00 0.00 H new ATOM 0 HB2 SER A 29 2.711 -5.830 -7.050 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.076 -5.994 -8.137 1.00 0.00 H new ATOM 0 HG SER A 29 4.737 -5.553 -5.958 1.00 0.00 H new ATOM 402 N ILE A 30 0.708 -4.819 -8.927 1.00 0.00 N ATOM 403 CA ILE A 30 -0.349 -5.336 -9.793 1.00 0.00 C ATOM 404 C ILE A 30 -0.652 -4.364 -10.934 1.00 0.00 C ATOM 405 O ILE A 30 -1.086 -4.775 -12.010 1.00 0.00 O ATOM 406 CB ILE A 30 -1.648 -5.610 -8.995 1.00 0.00 C ATOM 407 CG1 ILE A 30 -1.507 -6.892 -8.171 1.00 0.00 C ATOM 408 CG2 ILE A 30 -2.852 -5.707 -9.928 1.00 0.00 C ATOM 409 CD1 ILE A 30 -1.161 -6.646 -6.717 1.00 0.00 C ATOM 0 H ILE A 30 0.400 -4.568 -7.988 1.00 0.00 H new ATOM 0 HA ILE A 30 0.013 -6.275 -10.211 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.812 -4.773 -8.316 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.441 -7.452 -8.223 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -0.735 -7.518 -8.618 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.751 -5.900 -9.343 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.967 -4.770 -10.472 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.699 -6.521 -10.636 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -1.078 -7.600 -6.196 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.212 -6.114 -6.654 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.944 -6.047 -6.253 1.00 0.00 H new ATOM 421 N CYS A 31 -0.430 -3.072 -10.687 1.00 0.00 N ATOM 422 CA CYS A 31 -0.693 -2.048 -11.685 1.00 0.00 C ATOM 423 C CYS A 31 0.372 -0.950 -11.643 1.00 0.00 C ATOM 424 O CYS A 31 0.800 -0.526 -10.570 1.00 0.00 O ATOM 425 CB CYS A 31 -2.091 -1.463 -11.454 1.00 0.00 C ATOM 426 SG CYS A 31 -2.166 -0.154 -10.186 1.00 0.00 S ATOM 0 H CYS A 31 -0.069 -2.715 -9.802 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.653 -2.500 -12.676 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.462 -1.060 -12.396 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.765 -2.270 -11.165 1.00 0.00 H new ATOM 0 HG CYS A 31 -1.632 -0.587 -9.083 1.00 0.00 H new ATOM 431 N MET A 32 0.796 -0.498 -12.826 1.00 0.00 N ATOM 432 CA MET A 32 1.812 0.550 -12.934 1.00 0.00 C ATOM 433 C MET A 32 1.159 1.913 -13.178 1.00 0.00 C ATOM 434 O MET A 32 1.632 2.704 -13.995 1.00 0.00 O ATOM 435 CB MET A 32 2.797 0.215 -14.067 1.00 0.00 C ATOM 436 CG MET A 32 4.261 0.289 -13.655 1.00 0.00 C ATOM 437 SD MET A 32 5.379 0.342 -15.070 1.00 0.00 S ATOM 438 CE MET A 32 6.303 1.839 -14.728 1.00 0.00 C ATOM 0 H MET A 32 0.451 -0.842 -13.722 1.00 0.00 H new ATOM 0 HA MET A 32 2.361 0.600 -11.994 1.00 0.00 H new ATOM 0 HB2 MET A 32 2.584 -0.788 -14.435 1.00 0.00 H new ATOM 0 HB3 MET A 32 2.628 0.902 -14.897 1.00 0.00 H new ATOM 0 HG2 MET A 32 4.417 1.175 -13.040 1.00 0.00 H new ATOM 0 HG3 MET A 32 4.505 -0.575 -13.037 1.00 0.00 H new ATOM 0 HE1 MET A 32 7.035 2.004 -15.519 1.00 0.00 H new ATOM 0 HE2 MET A 32 5.619 2.687 -14.684 1.00 0.00 H new ATOM 0 HE3 MET A 32 6.818 1.738 -13.773 1.00 0.00 H new ATOM 524 N SER A 39 -9.553 7.120 -7.135 1.00 0.00 N ATOM 525 CA SER A 39 -9.071 6.953 -5.764 1.00 0.00 C ATOM 526 C SER A 39 -8.668 5.503 -5.495 1.00 0.00 C ATOM 527 O SER A 39 -9.297 4.572 -6.002 1.00 0.00 O ATOM 528 CB SER A 39 -10.140 7.387 -4.758 1.00 0.00 C ATOM 529 OG SER A 39 -9.616 7.435 -3.439 1.00 0.00 O ATOM 0 HA SER A 39 -8.192 7.586 -5.644 1.00 0.00 H new ATOM 0 HB2 SER A 39 -10.526 8.368 -5.034 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.979 6.693 -4.793 1.00 0.00 H new ATOM 0 HG SER A 39 -10.320 7.717 -2.818 1.00 0.00 H new ATOM 535 N ASN A 40 -7.614 5.320 -4.697 1.00 0.00 N ATOM 536 CA ASN A 40 -7.123 3.982 -4.364 1.00 0.00 C ATOM 537 C ASN A 40 -6.285 4.000 -3.084 1.00 0.00 C ATOM 538 O ASN A 40 -5.874 5.063 -2.612 1.00 0.00 O ATOM 539 CB ASN A 40 -6.295 3.412 -5.522 1.00 0.00 C ATOM 540 CG ASN A 40 -5.263 4.395 -6.046 1.00 0.00 C ATOM 541 OD1 ASN A 40 -5.445 4.994 -7.106 1.00 0.00 O ATOM 542 ND2 ASN A 40 -4.172 4.571 -5.306 1.00 0.00 N ATOM 0 H ASN A 40 -7.085 6.080 -4.270 1.00 0.00 H new ATOM 0 HA ASN A 40 -7.990 3.343 -4.196 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.790 2.505 -5.190 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.963 3.126 -6.334 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -3.448 5.222 -5.611 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -4.059 4.055 -4.433 1.00 0.00 H new ATOM 549 N VAL A 41 -6.033 2.811 -2.532 1.00 0.00 N ATOM 550 CA VAL A 41 -5.242 2.679 -1.311 1.00 0.00 C ATOM 551 C VAL A 41 -4.092 1.689 -1.501 1.00 0.00 C ATOM 552 O VAL A 41 -4.316 0.491 -1.686 1.00 0.00 O ATOM 553 CB VAL A 41 -6.108 2.231 -0.111 1.00 0.00 C ATOM 554 CG1 VAL A 41 -6.923 3.395 0.427 1.00 0.00 C ATOM 555 CG2 VAL A 41 -7.016 1.071 -0.498 1.00 0.00 C ATOM 0 H VAL A 41 -6.367 1.926 -2.913 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.834 3.667 -1.096 1.00 0.00 H new ATOM 0 HB VAL A 41 -5.440 1.887 0.678 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -7.525 3.058 1.271 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.252 4.189 0.754 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -7.578 3.774 -0.358 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.615 0.775 0.363 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.675 1.380 -1.309 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -6.409 0.227 -0.825 1.00 0.00 H new ATOM 565 N ILE A 42 -2.860 2.198 -1.454 1.00 0.00 N ATOM 566 CA ILE A 42 -1.671 1.362 -1.620 1.00 0.00 C ATOM 567 C ILE A 42 -1.238 0.766 -0.279 1.00 0.00 C ATOM 568 O ILE A 42 -1.399 1.395 0.767 1.00 0.00 O ATOM 569 CB ILE A 42 -0.506 2.161 -2.252 1.00 0.00 C ATOM 570 CG1 ILE A 42 0.553 1.216 -2.831 1.00 0.00 C ATOM 571 CG2 ILE A 42 0.119 3.115 -1.239 1.00 0.00 C ATOM 572 CD1 ILE A 42 0.634 1.253 -4.342 1.00 0.00 C ATOM 0 H ILE A 42 -2.660 3.187 -1.302 1.00 0.00 H new ATOM 0 HA ILE A 42 -1.931 0.549 -2.297 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.915 2.757 -3.068 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.527 1.477 -2.416 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.333 0.197 -2.512 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.935 3.663 -1.711 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.636 3.819 -0.888 1.00 0.00 H new ATOM 0 HG23 ILE A 42 0.505 2.546 -0.394 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.404 0.560 -4.682 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -0.328 0.963 -4.765 1.00 0.00 H new ATOM 0 HD13 ILE A 42 0.885 2.262 -4.668 1.00 0.00 H new ATOM 584 N LEU A 43 -0.696 -0.452 -0.314 1.00 0.00 N ATOM 585 CA LEU A 43 -0.253 -1.131 0.902 1.00 0.00 C ATOM 586 C LEU A 43 1.225 -1.478 0.830 1.00 0.00 C ATOM 587 O LEU A 43 1.691 -2.023 -0.166 1.00 0.00 O ATOM 588 CB LEU A 43 -1.065 -2.407 1.122 1.00 0.00 C ATOM 589 CG LEU A 43 -2.554 -2.189 1.374 1.00 0.00 C ATOM 590 CD1 LEU A 43 -3.327 -3.481 1.181 1.00 0.00 C ATOM 591 CD2 LEU A 43 -2.780 -1.638 2.770 1.00 0.00 C ATOM 0 H LEU A 43 -0.554 -0.987 -1.171 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.410 -0.450 1.739 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.950 -3.048 0.248 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.643 -2.946 1.970 1.00 0.00 H new ATOM 0 HG LEU A 43 -2.920 -1.461 0.650 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.386 -3.302 1.366 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -3.192 -3.837 0.160 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -2.959 -4.233 1.879 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -3.847 -1.488 2.934 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.395 -2.344 3.506 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.260 -0.686 2.874 1.00 0.00 H new ATOM 603 N PHE A 44 1.949 -1.169 1.900 1.00 0.00 N ATOM 604 CA PHE A 44 3.379 -1.453 1.970 1.00 0.00 C ATOM 605 C PHE A 44 3.666 -2.505 3.034 1.00 0.00 C ATOM 606 O PHE A 44 3.080 -2.470 4.119 1.00 0.00 O ATOM 607 CB PHE A 44 4.155 -0.169 2.279 1.00 0.00 C ATOM 608 CG PHE A 44 5.383 0.016 1.435 1.00 0.00 C ATOM 609 CD1 PHE A 44 5.286 0.076 0.055 1.00 0.00 C ATOM 610 CD2 PHE A 44 6.634 0.133 2.022 1.00 0.00 C ATOM 611 CE1 PHE A 44 6.414 0.253 -0.724 1.00 0.00 C ATOM 612 CE2 PHE A 44 7.764 0.310 1.248 1.00 0.00 C ATOM 613 CZ PHE A 44 7.653 0.368 -0.128 1.00 0.00 C ATOM 0 H PHE A 44 1.568 -0.721 2.733 1.00 0.00 H new ATOM 0 HA PHE A 44 3.702 -1.841 1.004 1.00 0.00 H new ATOM 0 HB2 PHE A 44 3.495 0.687 2.136 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.445 -0.175 3.330 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.319 -0.016 -0.417 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.726 0.085 3.097 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.325 0.301 -1.799 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.732 0.403 1.717 1.00 0.00 H new ATOM 0 HZ PHE A 44 8.535 0.503 -0.736 1.00 0.00 H new ATOM 623 N CYS A 45 4.570 -3.439 2.733 1.00 0.00 N ATOM 624 CA CYS A 45 4.911 -4.485 3.694 1.00 0.00 C ATOM 625 C CYS A 45 5.653 -3.902 4.896 1.00 0.00 C ATOM 626 O CYS A 45 6.313 -2.866 4.788 1.00 0.00 O ATOM 627 CB CYS A 45 5.749 -5.582 3.037 1.00 0.00 C ATOM 628 SG CYS A 45 5.831 -7.107 4.024 1.00 0.00 S ATOM 0 H CYS A 45 5.071 -3.492 1.846 1.00 0.00 H new ATOM 0 HA CYS A 45 3.979 -4.928 4.045 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.330 -5.813 2.057 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.760 -5.209 2.872 1.00 0.00 H new ATOM 0 HG CYS A 45 4.964 -7.045 4.991 1.00 0.00 H new ATOM 633 N ASP A 46 5.543 -4.574 6.043 1.00 0.00 N ATOM 634 CA ASP A 46 6.201 -4.114 7.263 1.00 0.00 C ATOM 635 C ASP A 46 7.602 -4.716 7.418 1.00 0.00 C ATOM 636 O ASP A 46 8.383 -4.259 8.256 1.00 0.00 O ATOM 637 CB ASP A 46 5.336 -4.429 8.486 1.00 0.00 C ATOM 638 CG ASP A 46 4.275 -3.367 8.725 1.00 0.00 C ATOM 639 OD1 ASP A 46 4.608 -2.164 8.663 1.00 0.00 O ATOM 640 OD2 ASP A 46 3.111 -3.736 8.970 1.00 0.00 O ATOM 0 H ASP A 46 5.007 -5.435 6.151 1.00 0.00 H new ATOM 0 HA ASP A 46 6.321 -3.033 7.186 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.855 -5.397 8.349 1.00 0.00 H new ATOM 0 HB3 ASP A 46 5.972 -4.511 9.368 1.00 0.00 H new ATOM 645 N MET A 47 7.935 -5.707 6.588 1.00 0.00 N ATOM 646 CA MET A 47 9.255 -6.319 6.618 1.00 0.00 C ATOM 647 C MET A 47 9.823 -6.369 5.197 1.00 0.00 C ATOM 648 O MET A 47 10.815 -7.052 4.937 1.00 0.00 O ATOM 649 CB MET A 47 9.181 -7.728 7.214 1.00 0.00 C ATOM 650 CG MET A 47 10.472 -8.172 7.887 1.00 0.00 C ATOM 651 SD MET A 47 10.349 -8.187 9.687 1.00 0.00 S ATOM 652 CE MET A 47 11.032 -9.798 10.074 1.00 0.00 C ATOM 0 H MET A 47 7.305 -6.099 5.888 1.00 0.00 H new ATOM 0 HA MET A 47 9.913 -5.720 7.248 1.00 0.00 H new ATOM 0 HB2 MET A 47 8.370 -7.764 7.942 1.00 0.00 H new ATOM 0 HB3 MET A 47 8.931 -8.435 6.423 1.00 0.00 H new ATOM 0 HG2 MET A 47 10.735 -9.170 7.537 1.00 0.00 H new ATOM 0 HG3 MET A 47 11.281 -7.506 7.588 1.00 0.00 H new ATOM 0 HE1 MET A 47 11.021 -9.948 11.154 1.00 0.00 H new ATOM 0 HE2 MET A 47 10.433 -10.572 9.594 1.00 0.00 H new ATOM 0 HE3 MET A 47 12.058 -9.855 9.711 1.00 0.00 H new ATOM 662 N CYS A 48 9.162 -5.644 4.284 1.00 0.00 N ATOM 663 CA CYS A 48 9.556 -5.603 2.891 1.00 0.00 C ATOM 664 C CYS A 48 9.132 -4.286 2.234 1.00 0.00 C ATOM 665 O CYS A 48 8.660 -3.366 2.905 1.00 0.00 O ATOM 666 CB CYS A 48 8.901 -6.767 2.151 1.00 0.00 C ATOM 667 SG CYS A 48 9.063 -8.389 2.963 1.00 0.00 S ATOM 0 H CYS A 48 8.343 -5.075 4.501 1.00 0.00 H new ATOM 0 HA CYS A 48 10.642 -5.680 2.837 1.00 0.00 H new ATOM 0 HB2 CYS A 48 7.841 -6.546 2.024 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.335 -6.833 1.153 1.00 0.00 H new ATOM 0 HG CYS A 48 10.022 -8.342 3.839 1.00 0.00 H new ATOM 672 N ASN A 49 9.284 -4.222 0.911 1.00 0.00 N ATOM 673 CA ASN A 49 8.902 -3.047 0.132 1.00 0.00 C ATOM 674 C ASN A 49 7.692 -3.349 -0.764 1.00 0.00 C ATOM 675 O ASN A 49 7.297 -2.515 -1.581 1.00 0.00 O ATOM 676 CB ASN A 49 10.080 -2.562 -0.718 1.00 0.00 C ATOM 677 CG ASN A 49 10.694 -3.668 -1.560 1.00 0.00 C ATOM 678 OD1 ASN A 49 11.601 -4.369 -1.112 1.00 0.00 O ATOM 679 ND2 ASN A 49 10.202 -3.830 -2.782 1.00 0.00 N ATOM 0 H ASN A 49 9.674 -4.981 0.352 1.00 0.00 H new ATOM 0 HA ASN A 49 8.622 -2.258 0.830 1.00 0.00 H new ATOM 0 HB2 ASN A 49 9.743 -1.758 -1.372 1.00 0.00 H new ATOM 0 HB3 ASN A 49 10.845 -2.142 -0.065 1.00 0.00 H new ATOM 0 HD21 ASN A 49 10.576 -4.558 -3.390 1.00 0.00 H new ATOM 0 HD22 ASN A 49 9.450 -3.226 -3.113 1.00 0.00 H new ATOM 686 N LEU A 50 7.114 -4.549 -0.608 1.00 0.00 N ATOM 687 CA LEU A 50 5.960 -4.963 -1.402 1.00 0.00 C ATOM 688 C LEU A 50 4.840 -3.930 -1.318 1.00 0.00 C ATOM 689 O LEU A 50 4.201 -3.773 -0.275 1.00 0.00 O ATOM 690 CB LEU A 50 5.451 -6.329 -0.928 1.00 0.00 C ATOM 691 CG LEU A 50 4.705 -7.153 -1.983 1.00 0.00 C ATOM 692 CD1 LEU A 50 3.546 -6.362 -2.573 1.00 0.00 C ATOM 693 CD2 LEU A 50 5.660 -7.607 -3.081 1.00 0.00 C ATOM 0 H LEU A 50 7.432 -5.248 0.064 1.00 0.00 H new ATOM 0 HA LEU A 50 6.276 -5.042 -2.442 1.00 0.00 H new ATOM 0 HB2 LEU A 50 6.301 -6.911 -0.571 1.00 0.00 H new ATOM 0 HB3 LEU A 50 4.789 -6.176 -0.076 1.00 0.00 H new ATOM 0 HG LEU A 50 4.295 -8.037 -1.495 1.00 0.00 H new ATOM 0 HD11 LEU A 50 3.033 -6.969 -3.319 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.847 -6.094 -1.780 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.926 -5.455 -3.043 1.00 0.00 H new ATOM 0 HD21 LEU A 50 5.112 -8.191 -3.821 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.103 -6.735 -3.562 1.00 0.00 H new ATOM 0 HD23 LEU A 50 6.449 -8.221 -2.646 1.00 0.00 H new ATOM 705 N ALA A 51 4.613 -3.228 -2.424 1.00 0.00 N ATOM 706 CA ALA A 51 3.577 -2.210 -2.483 1.00 0.00 C ATOM 707 C ALA A 51 2.470 -2.617 -3.450 1.00 0.00 C ATOM 708 O ALA A 51 2.691 -2.668 -4.656 1.00 0.00 O ATOM 709 CB ALA A 51 4.171 -0.870 -2.894 1.00 0.00 C ATOM 0 H ALA A 51 5.135 -3.348 -3.292 1.00 0.00 H new ATOM 0 HA ALA A 51 3.143 -2.110 -1.488 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.382 -0.119 -2.933 1.00 0.00 H new ATOM 0 HB2 ALA A 51 4.924 -0.567 -2.166 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.633 -0.963 -3.877 1.00 0.00 H new ATOM 715 N VAL A 52 1.283 -2.917 -2.919 1.00 0.00 N ATOM 716 CA VAL A 52 0.149 -3.315 -3.757 1.00 0.00 C ATOM 717 C VAL A 52 -1.172 -2.827 -3.170 1.00 0.00 C ATOM 718 O VAL A 52 -1.423 -2.994 -1.977 1.00 0.00 O ATOM 719 CB VAL A 52 0.076 -4.851 -3.935 1.00 0.00 C ATOM 720 CG1 VAL A 52 1.211 -5.352 -4.813 1.00 0.00 C ATOM 721 CG2 VAL A 52 0.083 -5.559 -2.588 1.00 0.00 C ATOM 0 H VAL A 52 1.082 -2.892 -1.919 1.00 0.00 H new ATOM 0 HA VAL A 52 0.310 -2.852 -4.730 1.00 0.00 H new ATOM 0 HB VAL A 52 -0.865 -5.084 -4.433 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.136 -6.434 -4.922 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.146 -4.883 -5.795 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.166 -5.099 -4.353 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.031 -6.637 -2.743 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.000 -5.313 -2.053 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -0.777 -5.235 -2.002 1.00 0.00 H new ATOM 731 N HIS A 53 -2.031 -2.244 -4.011 1.00 0.00 N ATOM 732 CA HIS A 53 -3.335 -1.772 -3.541 1.00 0.00 C ATOM 733 C HIS A 53 -4.158 -2.951 -3.022 1.00 0.00 C ATOM 734 O HIS A 53 -4.108 -4.044 -3.589 1.00 0.00 O ATOM 735 CB HIS A 53 -4.119 -1.062 -4.656 1.00 0.00 C ATOM 736 CG HIS A 53 -3.388 0.068 -5.315 1.00 0.00 C ATOM 737 ND1 HIS A 53 -2.850 -0.066 -6.571 1.00 0.00 N ATOM 738 CD2 HIS A 53 -3.165 1.328 -4.870 1.00 0.00 C ATOM 739 CE1 HIS A 53 -2.315 1.106 -6.864 1.00 0.00 C ATOM 740 NE2 HIS A 53 -2.482 1.984 -5.863 1.00 0.00 N ATOM 0 H HIS A 53 -1.852 -2.090 -5.003 1.00 0.00 H new ATOM 0 HA HIS A 53 -3.156 -1.056 -2.739 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -4.387 -1.796 -5.416 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -5.051 -0.680 -4.239 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -3.467 1.737 -3.917 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -1.808 1.329 -7.791 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -2.163 2.953 -5.844 1.00 0.00 H new ATOM 748 N GLN A 54 -4.924 -2.732 -1.951 1.00 0.00 N ATOM 749 CA GLN A 54 -5.761 -3.795 -1.381 1.00 0.00 C ATOM 750 C GLN A 54 -6.815 -4.277 -2.382 1.00 0.00 C ATOM 751 O GLN A 54 -7.324 -5.391 -2.263 1.00 0.00 O ATOM 752 CB GLN A 54 -6.451 -3.325 -0.096 1.00 0.00 C ATOM 753 CG GLN A 54 -7.086 -1.946 -0.199 1.00 0.00 C ATOM 754 CD GLN A 54 -8.477 -1.893 0.406 1.00 0.00 C ATOM 755 OE1 GLN A 54 -9.393 -1.308 -0.172 1.00 0.00 O ATOM 756 NE2 GLN A 54 -8.644 -2.497 1.580 1.00 0.00 N ATOM 0 H GLN A 54 -4.984 -1.838 -1.463 1.00 0.00 H new ATOM 0 HA GLN A 54 -5.099 -4.628 -1.144 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -7.220 -4.048 0.176 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -5.721 -3.317 0.713 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -6.448 -1.219 0.303 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -7.139 -1.653 -1.247 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -7.859 -2.971 2.026 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -9.557 -2.486 2.034 1.00 0.00 H new ATOM 765 N GLU A 55 -7.117 -3.445 -3.381 1.00 0.00 N ATOM 766 CA GLU A 55 -8.083 -3.799 -4.416 1.00 0.00 C ATOM 767 C GLU A 55 -7.372 -4.505 -5.563 1.00 0.00 C ATOM 768 O GLU A 55 -7.976 -5.264 -6.320 1.00 0.00 O ATOM 769 CB GLU A 55 -8.808 -2.551 -4.926 1.00 0.00 C ATOM 770 CG GLU A 55 -9.627 -1.842 -3.857 1.00 0.00 C ATOM 771 CD GLU A 55 -10.659 -2.753 -3.220 1.00 0.00 C ATOM 772 OE1 GLU A 55 -10.325 -3.418 -2.216 1.00 0.00 O ATOM 773 OE2 GLU A 55 -11.797 -2.807 -3.729 1.00 0.00 O ATOM 0 H GLU A 55 -6.704 -2.519 -3.493 1.00 0.00 H new ATOM 0 HA GLU A 55 -8.826 -4.473 -3.989 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -8.074 -1.854 -5.331 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -9.466 -2.834 -5.748 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -8.959 -1.459 -3.086 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -10.129 -0.982 -4.299 1.00 0.00 H new ATOM 780 N CYS A 56 -6.075 -4.237 -5.669 1.00 0.00 N ATOM 781 CA CYS A 56 -5.236 -4.816 -6.694 1.00 0.00 C ATOM 782 C CYS A 56 -4.820 -6.231 -6.304 1.00 0.00 C ATOM 783 O CYS A 56 -4.820 -7.141 -7.132 1.00 0.00 O ATOM 784 CB CYS A 56 -4.002 -3.937 -6.873 1.00 0.00 C ATOM 785 SG CYS A 56 -3.897 -3.112 -8.491 1.00 0.00 S ATOM 0 H CYS A 56 -5.580 -3.607 -5.038 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.790 -4.870 -7.631 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.995 -3.178 -6.090 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -3.111 -4.549 -6.732 1.00 0.00 H new ATOM 0 HG CYS A 56 -4.299 -1.881 -8.377 1.00 0.00 H new ATOM 790 N TYR A 57 -4.467 -6.403 -5.030 1.00 0.00 N ATOM 791 CA TYR A 57 -4.048 -7.700 -4.519 1.00 0.00 C ATOM 792 C TYR A 57 -5.250 -8.590 -4.191 1.00 0.00 C ATOM 793 O TYR A 57 -5.149 -9.817 -4.231 1.00 0.00 O ATOM 794 CB TYR A 57 -3.173 -7.523 -3.276 1.00 0.00 C ATOM 795 CG TYR A 57 -2.329 -8.736 -2.951 1.00 0.00 C ATOM 796 CD1 TYR A 57 -1.388 -9.210 -3.856 1.00 0.00 C ATOM 797 CD2 TYR A 57 -2.469 -9.401 -1.741 1.00 0.00 C ATOM 798 CE1 TYR A 57 -0.615 -10.316 -3.566 1.00 0.00 C ATOM 799 CE2 TYR A 57 -1.699 -10.507 -1.441 1.00 0.00 C ATOM 800 CZ TYR A 57 -0.772 -10.959 -2.358 1.00 0.00 C ATOM 801 OH TYR A 57 -0.002 -12.061 -2.065 1.00 0.00 O ATOM 0 H TYR A 57 -4.464 -5.656 -4.335 1.00 0.00 H new ATOM 0 HA TYR A 57 -3.468 -8.192 -5.300 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -2.518 -6.664 -3.422 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -3.811 -7.296 -2.422 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -1.259 -8.705 -4.802 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -3.193 -9.047 -1.022 1.00 0.00 H new ATOM 0 HE1 TYR A 57 0.109 -10.675 -4.282 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -1.821 -11.015 -0.496 1.00 0.00 H new ATOM 0 HH TYR A 57 0.741 -11.796 -1.484 1.00 0.00 H new ATOM 811 N GLY A 58 -6.379 -7.965 -3.855 1.00 0.00 N ATOM 812 CA GLY A 58 -7.577 -8.714 -3.516 1.00 0.00 C ATOM 813 C GLY A 58 -7.749 -8.881 -2.015 1.00 0.00 C ATOM 814 O GLY A 58 -8.286 -9.891 -1.556 1.00 0.00 O ATOM 0 H GLY A 58 -6.483 -6.951 -3.812 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.449 -8.204 -3.925 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.533 -9.697 -3.986 1.00 0.00 H new ATOM 818 N VAL A 59 -7.296 -7.886 -1.251 1.00 0.00 N ATOM 819 CA VAL A 59 -7.402 -7.920 0.204 1.00 0.00 C ATOM 820 C VAL A 59 -8.834 -7.616 0.646 1.00 0.00 C ATOM 821 O VAL A 59 -9.403 -6.593 0.260 1.00 0.00 O ATOM 822 CB VAL A 59 -6.436 -6.911 0.862 1.00 0.00 C ATOM 823 CG1 VAL A 59 -6.444 -7.068 2.373 1.00 0.00 C ATOM 824 CG2 VAL A 59 -5.025 -7.072 0.311 1.00 0.00 C ATOM 0 H VAL A 59 -6.851 -7.045 -1.619 1.00 0.00 H new ATOM 0 HA VAL A 59 -7.129 -8.924 0.527 1.00 0.00 H new ATOM 0 HB VAL A 59 -6.780 -5.905 0.621 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -5.757 -6.348 2.817 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -7.450 -6.891 2.752 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -6.130 -8.078 2.635 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -4.363 -6.350 0.790 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -4.668 -8.082 0.514 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -5.033 -6.899 -0.765 1.00 0.00 H new ATOM 834 N PRO A 60 -9.444 -8.508 1.456 1.00 0.00 N ATOM 835 CA PRO A 60 -10.823 -8.330 1.934 1.00 0.00 C ATOM 836 C PRO A 60 -10.968 -7.180 2.937 1.00 0.00 C ATOM 837 O PRO A 60 -11.892 -6.374 2.828 1.00 0.00 O ATOM 838 CB PRO A 60 -11.148 -9.671 2.598 1.00 0.00 C ATOM 839 CG PRO A 60 -9.827 -10.239 2.988 1.00 0.00 C ATOM 840 CD PRO A 60 -8.844 -9.763 1.953 1.00 0.00 C ATOM 0 HA PRO A 60 -11.497 -8.067 1.119 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -11.791 -9.535 3.467 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -11.675 -10.334 1.912 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -9.537 -9.903 3.984 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -9.865 -11.328 3.017 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -7.858 -9.592 2.385 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -8.720 -10.492 1.153 1.00 0.00 H new ATOM 848 N TYR A 61 -10.059 -7.111 3.910 1.00 0.00 N ATOM 849 CA TYR A 61 -10.098 -6.057 4.922 1.00 0.00 C ATOM 850 C TYR A 61 -8.698 -5.517 5.203 1.00 0.00 C ATOM 851 O TYR A 61 -7.718 -5.978 4.619 1.00 0.00 O ATOM 852 CB TYR A 61 -10.724 -6.587 6.215 1.00 0.00 C ATOM 853 CG TYR A 61 -12.042 -5.932 6.582 1.00 0.00 C ATOM 854 CD1 TYR A 61 -12.237 -4.563 6.429 1.00 0.00 C ATOM 855 CD2 TYR A 61 -13.089 -6.688 7.087 1.00 0.00 C ATOM 856 CE1 TYR A 61 -13.440 -3.972 6.769 1.00 0.00 C ATOM 857 CE2 TYR A 61 -14.295 -6.106 7.430 1.00 0.00 C ATOM 858 CZ TYR A 61 -14.465 -4.747 7.268 1.00 0.00 C ATOM 859 OH TYR A 61 -15.664 -4.162 7.609 1.00 0.00 O ATOM 0 H TYR A 61 -9.289 -7.771 4.018 1.00 0.00 H new ATOM 0 HA TYR A 61 -10.710 -5.241 4.538 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -10.880 -7.661 6.116 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -10.019 -6.441 7.033 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -11.436 -3.952 6.039 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -12.960 -7.753 7.215 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -13.576 -2.908 6.644 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -15.099 -6.711 7.822 1.00 0.00 H new ATOM 0 HH TYR A 61 -16.279 -4.848 7.943 1.00 0.00 H new ATOM 869 N ILE A 62 -8.609 -4.538 6.102 1.00 0.00 N ATOM 870 CA ILE A 62 -7.321 -3.940 6.453 1.00 0.00 C ATOM 871 C ILE A 62 -7.049 -4.053 7.953 1.00 0.00 C ATOM 872 O ILE A 62 -7.686 -3.375 8.760 1.00 0.00 O ATOM 873 CB ILE A 62 -7.246 -2.453 6.034 1.00 0.00 C ATOM 874 CG1 ILE A 62 -7.658 -2.288 4.569 1.00 0.00 C ATOM 875 CG2 ILE A 62 -5.838 -1.912 6.253 1.00 0.00 C ATOM 876 CD1 ILE A 62 -7.907 -0.849 4.168 1.00 0.00 C ATOM 0 H ILE A 62 -9.408 -4.144 6.598 1.00 0.00 H new ATOM 0 HA ILE A 62 -6.560 -4.497 5.906 1.00 0.00 H new ATOM 0 HB ILE A 62 -7.938 -1.883 6.654 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -6.878 -2.704 3.932 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -8.562 -2.869 4.387 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -5.800 -0.865 5.954 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -5.575 -1.998 7.307 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -5.130 -2.486 5.655 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -8.195 -0.809 3.117 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -8.708 -0.434 4.780 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -6.998 -0.267 4.318 1.00 0.00 H new ATOM 888 N PRO A 63 -6.091 -4.916 8.345 1.00 0.00 N ATOM 889 CA PRO A 63 -5.729 -5.116 9.754 1.00 0.00 C ATOM 890 C PRO A 63 -5.003 -3.911 10.351 1.00 0.00 C ATOM 891 O PRO A 63 -4.509 -3.048 9.621 1.00 0.00 O ATOM 892 CB PRO A 63 -4.799 -6.333 9.713 1.00 0.00 C ATOM 893 CG PRO A 63 -4.214 -6.313 8.345 1.00 0.00 C ATOM 894 CD PRO A 63 -5.286 -5.765 7.443 1.00 0.00 C ATOM 0 HA PRO A 63 -6.609 -5.253 10.382 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -4.024 -6.265 10.476 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -5.347 -7.257 9.896 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -3.320 -5.690 8.312 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -3.916 -7.314 8.033 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -4.863 -5.189 6.620 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -5.884 -6.561 7.000 1.00 0.00 H new ATOM 902 N GLU A 64 -4.939 -3.863 11.682 1.00 0.00 N ATOM 903 CA GLU A 64 -4.273 -2.765 12.382 1.00 0.00 C ATOM 904 C GLU A 64 -2.982 -3.233 13.062 1.00 0.00 C ATOM 905 O GLU A 64 -2.583 -2.691 14.097 1.00 0.00 O ATOM 906 CB GLU A 64 -5.221 -2.151 13.416 1.00 0.00 C ATOM 907 CG GLU A 64 -6.069 -1.014 12.866 1.00 0.00 C ATOM 908 CD GLU A 64 -5.512 0.353 13.214 1.00 0.00 C ATOM 909 OE1 GLU A 64 -5.402 0.661 14.421 1.00 0.00 O ATOM 910 OE2 GLU A 64 -5.185 1.115 12.282 1.00 0.00 O ATOM 0 H GLU A 64 -5.340 -4.571 12.296 1.00 0.00 H new ATOM 0 HA GLU A 64 -4.005 -2.009 11.643 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -5.879 -2.930 13.801 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -4.636 -1.782 14.259 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -6.138 -1.109 11.782 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -7.082 -1.099 13.258 1.00 0.00 H new ATOM 917 N GLY A 65 -2.326 -4.233 12.469 1.00 0.00 N ATOM 918 CA GLY A 65 -1.087 -4.748 13.027 1.00 0.00 C ATOM 919 C GLY A 65 0.044 -4.743 12.018 1.00 0.00 C ATOM 920 O GLY A 65 0.321 -3.717 11.394 1.00 0.00 O ATOM 0 H GLY A 65 -2.633 -4.694 11.612 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -0.803 -4.147 13.891 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -1.247 -5.765 13.385 1.00 0.00 H new ATOM 924 N GLN A 66 0.702 -5.892 11.856 1.00 0.00 N ATOM 925 CA GLN A 66 1.812 -6.016 10.913 1.00 0.00 C ATOM 926 C GLN A 66 1.364 -6.691 9.619 1.00 0.00 C ATOM 927 O GLN A 66 0.523 -7.591 9.634 1.00 0.00 O ATOM 928 CB GLN A 66 2.958 -6.812 11.541 1.00 0.00 C ATOM 929 CG GLN A 66 3.613 -6.116 12.726 1.00 0.00 C ATOM 930 CD GLN A 66 5.112 -6.339 12.775 1.00 0.00 C ATOM 931 OE1 GLN A 66 5.586 -7.327 13.337 1.00 0.00 O ATOM 932 NE2 GLN A 66 5.869 -5.421 12.184 1.00 0.00 N ATOM 0 H GLN A 66 0.485 -6.749 12.365 1.00 0.00 H new ATOM 0 HA GLN A 66 2.160 -5.011 10.675 1.00 0.00 H new ATOM 0 HB2 GLN A 66 2.580 -7.782 11.865 1.00 0.00 H new ATOM 0 HB3 GLN A 66 3.715 -7.003 10.780 1.00 0.00 H new ATOM 0 HG2 GLN A 66 3.410 -5.046 12.673 1.00 0.00 H new ATOM 0 HG3 GLN A 66 3.164 -6.480 13.650 1.00 0.00 H new ATOM 0 HE21 GLN A 66 5.435 -4.617 11.730 1.00 0.00 H new ATOM 0 HE22 GLN A 66 6.884 -5.520 12.185 1.00 0.00 H new ATOM 941 N TRP A 67 1.936 -6.250 8.498 1.00 0.00 N ATOM 942 CA TRP A 67 1.602 -6.807 7.192 1.00 0.00 C ATOM 943 C TRP A 67 2.805 -7.513 6.573 1.00 0.00 C ATOM 944 O TRP A 67 3.824 -6.883 6.281 1.00 0.00 O ATOM 945 CB TRP A 67 1.107 -5.705 6.249 1.00 0.00 C ATOM 946 CG TRP A 67 0.268 -6.223 5.119 1.00 0.00 C ATOM 947 CD1 TRP A 67 -0.784 -7.087 5.209 1.00 0.00 C ATOM 948 CD2 TRP A 67 0.413 -5.911 3.726 1.00 0.00 C ATOM 949 NE1 TRP A 67 -1.303 -7.333 3.961 1.00 0.00 N ATOM 950 CE2 TRP A 67 -0.586 -6.623 3.034 1.00 0.00 C ATOM 951 CE3 TRP A 67 1.288 -5.100 2.996 1.00 0.00 C ATOM 952 CZ2 TRP A 67 -0.733 -6.546 1.651 1.00 0.00 C ATOM 953 CZ3 TRP A 67 1.141 -5.027 1.623 1.00 0.00 C ATOM 954 CH2 TRP A 67 0.137 -5.746 0.964 1.00 0.00 C ATOM 0 H TRP A 67 2.634 -5.507 8.471 1.00 0.00 H new ATOM 0 HA TRP A 67 0.807 -7.538 7.336 1.00 0.00 H new ATOM 0 HB2 TRP A 67 0.527 -4.981 6.821 1.00 0.00 H new ATOM 0 HB3 TRP A 67 1.966 -5.173 5.840 1.00 0.00 H new ATOM 0 HD1 TRP A 67 -1.155 -7.516 6.128 1.00 0.00 H new ATOM 0 HE1 TRP A 67 -2.093 -7.945 3.758 1.00 0.00 H new ATOM 0 HE3 TRP A 67 2.065 -4.541 3.496 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 -1.507 -7.099 1.139 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 1.812 -4.405 1.049 1.00 0.00 H new ATOM 0 HH2 TRP A 67 0.048 -5.667 -0.109 1.00 0.00 H new ATOM 965 N LEU A 68 2.675 -8.825 6.370 1.00 0.00 N ATOM 966 CA LEU A 68 3.742 -9.627 5.772 1.00 0.00 C ATOM 967 C LEU A 68 3.275 -10.206 4.438 1.00 0.00 C ATOM 968 O LEU A 68 2.441 -11.110 4.411 1.00 0.00 O ATOM 969 CB LEU A 68 4.158 -10.780 6.701 1.00 0.00 C ATOM 970 CG LEU A 68 4.993 -10.398 7.933 1.00 0.00 C ATOM 971 CD1 LEU A 68 6.434 -10.104 7.536 1.00 0.00 C ATOM 972 CD2 LEU A 68 4.386 -9.207 8.663 1.00 0.00 C ATOM 0 H LEU A 68 1.838 -9.356 6.612 1.00 0.00 H new ATOM 0 HA LEU A 68 4.601 -8.975 5.615 1.00 0.00 H new ATOM 0 HB2 LEU A 68 3.255 -11.285 7.044 1.00 0.00 H new ATOM 0 HB3 LEU A 68 4.725 -11.503 6.115 1.00 0.00 H new ATOM 0 HG LEU A 68 4.988 -11.248 8.615 1.00 0.00 H new ATOM 0 HD11 LEU A 68 7.008 -9.836 8.423 1.00 0.00 H new ATOM 0 HD12 LEU A 68 6.872 -10.989 7.074 1.00 0.00 H new ATOM 0 HD13 LEU A 68 6.454 -9.277 6.826 1.00 0.00 H new ATOM 0 HD21 LEU A 68 4.999 -8.961 9.530 1.00 0.00 H new ATOM 0 HD22 LEU A 68 4.347 -8.350 7.991 1.00 0.00 H new ATOM 0 HD23 LEU A 68 3.377 -9.457 8.991 1.00 0.00 H new ATOM 984 N CYS A 69 3.810 -9.681 3.334 1.00 0.00 N ATOM 985 CA CYS A 69 3.442 -10.157 2.004 1.00 0.00 C ATOM 986 C CYS A 69 3.698 -11.660 1.875 1.00 0.00 C ATOM 987 O CYS A 69 4.440 -12.246 2.667 1.00 0.00 O ATOM 988 CB CYS A 69 4.205 -9.381 0.919 1.00 0.00 C ATOM 989 SG CYS A 69 6.019 -9.554 0.990 1.00 0.00 S ATOM 0 H CYS A 69 4.498 -8.928 3.337 1.00 0.00 H new ATOM 0 HA CYS A 69 2.376 -9.981 1.863 1.00 0.00 H new ATOM 0 HB2 CYS A 69 3.860 -9.717 -0.059 1.00 0.00 H new ATOM 0 HB3 CYS A 69 3.951 -8.324 1.001 1.00 0.00 H new ATOM 0 HG CYS A 69 6.367 -9.997 2.161 1.00 0.00 H new ATOM 994 N ARG A 70 3.061 -12.280 0.885 1.00 0.00 N ATOM 995 CA ARG A 70 3.189 -13.722 0.655 1.00 0.00 C ATOM 996 C ARG A 70 4.645 -14.199 0.599 1.00 0.00 C ATOM 997 O ARG A 70 4.917 -15.369 0.866 1.00 0.00 O ATOM 998 CB ARG A 70 2.477 -14.117 -0.641 1.00 0.00 C ATOM 999 CG ARG A 70 0.978 -14.329 -0.480 1.00 0.00 C ATOM 1000 CD ARG A 70 0.660 -15.678 0.151 1.00 0.00 C ATOM 1001 NE ARG A 70 -0.036 -16.572 -0.775 1.00 0.00 N ATOM 1002 CZ ARG A 70 -1.323 -16.445 -1.116 1.00 0.00 C ATOM 1003 NH1 ARG A 70 -2.061 -15.457 -0.616 1.00 0.00 N ATOM 1004 NH2 ARG A 70 -1.873 -17.309 -1.963 1.00 0.00 N ATOM 0 H ARG A 70 2.446 -11.805 0.224 1.00 0.00 H new ATOM 0 HA ARG A 70 2.721 -14.210 1.510 1.00 0.00 H new ATOM 0 HB2 ARG A 70 2.646 -13.342 -1.388 1.00 0.00 H new ATOM 0 HB3 ARG A 70 2.925 -15.033 -1.025 1.00 0.00 H new ATOM 0 HG2 ARG A 70 0.563 -13.532 0.138 1.00 0.00 H new ATOM 0 HG3 ARG A 70 0.495 -14.261 -1.455 1.00 0.00 H new ATOM 0 HD2 ARG A 70 1.585 -16.149 0.482 1.00 0.00 H new ATOM 0 HD3 ARG A 70 0.045 -15.526 1.038 1.00 0.00 H new ATOM 0 HE ARG A 70 0.494 -17.340 -1.186 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -1.646 -14.789 0.033 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -3.042 -15.368 -0.882 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -1.314 -18.068 -2.352 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -2.854 -17.213 -2.224 1.00 0.00 H new ATOM 1018 N HIS A 71 5.580 -13.312 0.255 1.00 0.00 N ATOM 1019 CA HIS A 71 6.985 -13.697 0.167 1.00 0.00 C ATOM 1020 C HIS A 71 7.588 -13.885 1.548 1.00 0.00 C ATOM 1021 O HIS A 71 8.287 -14.869 1.802 1.00 0.00 O ATOM 1022 CB HIS A 71 7.783 -12.646 -0.610 1.00 0.00 C ATOM 1023 CG HIS A 71 8.000 -13.000 -2.050 1.00 0.00 C ATOM 1024 ND1 HIS A 71 7.956 -12.070 -3.069 1.00 0.00 N ATOM 1025 CD2 HIS A 71 8.267 -14.189 -2.642 1.00 0.00 C ATOM 1026 CE1 HIS A 71 8.185 -12.673 -4.223 1.00 0.00 C ATOM 1027 NE2 HIS A 71 8.377 -13.959 -3.990 1.00 0.00 N ATOM 0 H HIS A 71 5.391 -12.334 0.036 1.00 0.00 H new ATOM 0 HA HIS A 71 7.036 -14.647 -0.365 1.00 0.00 H new ATOM 0 HB2 HIS A 71 7.261 -11.691 -0.554 1.00 0.00 H new ATOM 0 HB3 HIS A 71 8.751 -12.508 -0.129 1.00 0.00 H new ATOM 0 HD2 HIS A 71 8.374 -15.142 -2.145 1.00 0.00 H new ATOM 0 HE1 HIS A 71 8.211 -12.195 -5.191 1.00 0.00 H new ATOM 0 HE2 HIS A 71 8.575 -14.666 -4.698 1.00 0.00 H new ATOM 1036 N CYS A 72 7.329 -12.934 2.432 1.00 0.00 N ATOM 1037 CA CYS A 72 7.861 -12.991 3.782 1.00 0.00 C ATOM 1038 C CYS A 72 7.022 -13.882 4.687 1.00 0.00 C ATOM 1039 O CYS A 72 7.565 -14.717 5.412 1.00 0.00 O ATOM 1040 CB CYS A 72 7.974 -11.594 4.357 1.00 0.00 C ATOM 1041 SG CYS A 72 6.411 -10.676 4.428 1.00 0.00 S ATOM 0 H CYS A 72 6.754 -12.114 2.238 1.00 0.00 H new ATOM 0 HA CYS A 72 8.855 -13.435 3.730 1.00 0.00 H new ATOM 0 HB2 CYS A 72 8.386 -11.662 5.364 1.00 0.00 H new ATOM 0 HB3 CYS A 72 8.687 -11.026 3.759 1.00 0.00 H new ATOM 0 HG CYS A 72 5.491 -11.335 3.789 1.00 0.00 H new