USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 435 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 NoAdj-H: A 31 HIS HD1 : A 31 HIS ND1 : A 202 ZNZN :(H bumps) USER MOD NoAdj-H: A 34 HIS HD1 : A 34 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 9 MET CE :methyl -167:sc= -0.201 (180deg=-0.534) USER MOD Set 1.2: A 20 MET CE :methyl -122:sc= -3.37! (180deg=-9.58!) USER MOD Single : A 1 ALA N :NH3+ -106:sc= 0.257 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.332 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 11 ASN : amide:sc= -1.63! K(o=-1.6!,f=-3) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00783) USER MOD Single : A 30 ASN : amide:sc= -0.39 X(o=-0.39,f=0.088) USER MOD Single : A 35 THR OG1 : rot 180:sc= -1.16 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 GLN : amide:sc= -0.0208 X(o=-0.021,f=-0.26) USER MOD Single : A 46 GLN : amide:sc= -0.374 K(o=-0.37,f=-3!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc=-0.000774 USER MOD Single : A 53 MET CE :methyl -125:sc= -0.328 (180deg=-3.19!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.078 -3.907 -0.166 1.00 0.00 N ATOM 2 CA ALA A 1 -5.790 -3.077 -1.130 1.00 0.00 C ATOM 3 C ALA A 1 -7.189 -3.622 -1.395 1.00 0.00 C ATOM 4 O ALA A 1 -7.526 -4.730 -0.976 1.00 0.00 O ATOM 5 CB ALA A 1 -5.003 -2.984 -2.429 1.00 0.00 C ATOM 0 H1 ALA A 1 -5.032 -3.415 0.749 1.00 0.00 H new ATOM 0 H2 ALA A 1 -5.580 -4.810 -0.049 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.113 -4.089 -0.510 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.892 -2.077 -0.707 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.546 -2.361 -3.140 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.026 -2.542 -2.232 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.872 -3.982 -2.847 1.00 0.00 H new ATOM 11 N THR A 2 -8.004 -2.835 -2.092 1.00 0.00 N ATOM 12 CA THR A 2 -9.367 -3.238 -2.412 1.00 0.00 C ATOM 13 C THR A 2 -9.529 -3.495 -3.906 1.00 0.00 C ATOM 14 O THR A 2 -8.725 -3.055 -4.726 1.00 0.00 O ATOM 15 CB THR A 2 -10.386 -2.169 -1.973 1.00 0.00 C ATOM 16 OG1 THR A 2 -10.988 -1.564 -3.123 1.00 0.00 O ATOM 17 CG2 THR A 2 -9.716 -1.099 -1.123 1.00 0.00 C ATOM 0 H THR A 2 -7.743 -1.915 -2.445 1.00 0.00 H new ATOM 0 HA THR A 2 -9.560 -4.161 -1.865 1.00 0.00 H new ATOM 0 HB THR A 2 -11.156 -2.657 -1.375 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.635 -0.887 -2.835 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.455 -0.355 -0.825 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.284 -1.558 -0.234 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.928 -0.616 -1.701 1.00 0.00 H new ATOM 25 N PRO A 3 -10.596 -4.223 -4.269 1.00 0.00 N ATOM 26 CA PRO A 3 -10.889 -4.554 -5.666 1.00 0.00 C ATOM 27 C PRO A 3 -11.325 -3.334 -6.471 1.00 0.00 C ATOM 28 O PRO A 3 -11.068 -3.249 -7.672 1.00 0.00 O ATOM 29 CB PRO A 3 -12.036 -5.561 -5.559 1.00 0.00 C ATOM 30 CG PRO A 3 -12.692 -5.251 -4.259 1.00 0.00 C ATOM 31 CD PRO A 3 -11.597 -4.780 -3.344 1.00 0.00 C ATOM 0 HA PRO A 3 -10.012 -4.940 -6.186 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -12.734 -5.456 -6.390 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.666 -6.586 -5.581 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -13.456 -4.483 -4.381 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -13.188 -6.132 -3.852 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -11.956 -4.029 -2.641 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.187 -5.599 -2.753 1.00 0.00 H new ATOM 39 N GLU A 4 -11.984 -2.393 -5.803 1.00 0.00 N ATOM 40 CA GLU A 4 -12.455 -1.179 -6.457 1.00 0.00 C ATOM 41 C GLU A 4 -11.292 -0.241 -6.766 1.00 0.00 C ATOM 42 O GLU A 4 -11.165 0.261 -7.881 1.00 0.00 O ATOM 43 CB GLU A 4 -13.483 -0.464 -5.578 1.00 0.00 C ATOM 44 CG GLU A 4 -14.514 0.326 -6.366 1.00 0.00 C ATOM 45 CD GLU A 4 -15.826 -0.419 -6.520 1.00 0.00 C ATOM 46 OE1 GLU A 4 -16.757 0.140 -7.137 1.00 0.00 O ATOM 47 OE2 GLU A 4 -15.922 -1.561 -6.024 1.00 0.00 O ATOM 0 H GLU A 4 -12.204 -2.448 -4.809 1.00 0.00 H new ATOM 0 HA GLU A 4 -12.928 -1.464 -7.397 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -13.997 -1.202 -4.961 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -12.961 0.211 -4.900 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -14.697 1.277 -5.866 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -14.113 0.556 -7.353 1.00 0.00 H new ATOM 54 N GLU A 5 -10.447 -0.008 -5.766 1.00 0.00 N ATOM 55 CA GLU A 5 -9.295 0.871 -5.929 1.00 0.00 C ATOM 56 C GLU A 5 -8.242 0.228 -6.827 1.00 0.00 C ATOM 57 O GLU A 5 -7.550 0.912 -7.581 1.00 0.00 O ATOM 58 CB GLU A 5 -8.684 1.206 -4.567 1.00 0.00 C ATOM 59 CG GLU A 5 -9.639 1.931 -3.633 1.00 0.00 C ATOM 60 CD GLU A 5 -10.350 3.088 -4.309 1.00 0.00 C ATOM 61 OE1 GLU A 5 -9.761 4.187 -4.377 1.00 0.00 O ATOM 62 OE2 GLU A 5 -11.495 2.894 -4.769 1.00 0.00 O ATOM 0 H GLU A 5 -10.539 -0.415 -4.835 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.637 1.792 -6.402 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -8.353 0.284 -4.090 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.798 1.823 -4.717 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -10.379 1.225 -3.256 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -9.086 2.303 -2.771 1.00 0.00 H new ATOM 69 N LEU A 6 -8.126 -1.092 -6.740 1.00 0.00 N ATOM 70 CA LEU A 6 -7.158 -1.831 -7.543 1.00 0.00 C ATOM 71 C LEU A 6 -7.485 -1.721 -9.029 1.00 0.00 C ATOM 72 O LEU A 6 -6.623 -1.386 -9.841 1.00 0.00 O ATOM 73 CB LEU A 6 -7.132 -3.301 -7.123 1.00 0.00 C ATOM 74 CG LEU A 6 -6.204 -3.650 -5.958 1.00 0.00 C ATOM 75 CD1 LEU A 6 -6.500 -5.049 -5.441 1.00 0.00 C ATOM 76 CD2 LEU A 6 -4.748 -3.533 -6.383 1.00 0.00 C ATOM 0 H LEU A 6 -8.691 -1.673 -6.121 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.174 -1.394 -7.373 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.146 -3.600 -6.856 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.840 -3.900 -7.986 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.384 -2.941 -5.150 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.830 -5.280 -4.613 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.533 -5.099 -5.097 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.349 -5.772 -6.242 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.102 -3.785 -5.542 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.554 -4.219 -7.208 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.544 -2.512 -6.704 1.00 0.00 H new ATOM 88 N GLN A 7 -8.738 -2.001 -9.375 1.00 0.00 N ATOM 89 CA GLN A 7 -9.180 -1.931 -10.763 1.00 0.00 C ATOM 90 C GLN A 7 -9.207 -0.488 -11.254 1.00 0.00 C ATOM 91 O GLN A 7 -9.498 -0.224 -12.421 1.00 0.00 O ATOM 92 CB GLN A 7 -10.566 -2.559 -10.912 1.00 0.00 C ATOM 93 CG GLN A 7 -10.636 -3.634 -11.985 1.00 0.00 C ATOM 94 CD GLN A 7 -12.060 -4.040 -12.312 1.00 0.00 C ATOM 95 OE1 GLN A 7 -12.929 -4.052 -11.440 1.00 0.00 O ATOM 96 NE2 GLN A 7 -12.305 -4.378 -13.572 1.00 0.00 N ATOM 0 H GLN A 7 -9.464 -2.278 -8.714 1.00 0.00 H new ATOM 0 HA GLN A 7 -8.469 -2.489 -11.372 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -10.864 -2.991 -9.957 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -11.287 -1.776 -11.147 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -10.149 -3.271 -12.890 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -10.079 -4.510 -11.653 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -11.554 -4.353 -14.262 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -13.244 -4.662 -13.850 1.00 0.00 H new ATOM 105 N ALA A 8 -8.903 0.444 -10.356 1.00 0.00 N ATOM 106 CA ALA A 8 -8.891 1.860 -10.698 1.00 0.00 C ATOM 107 C ALA A 8 -7.479 2.336 -11.024 1.00 0.00 C ATOM 108 O ALA A 8 -7.251 3.522 -11.254 1.00 0.00 O ATOM 109 CB ALA A 8 -9.479 2.683 -9.561 1.00 0.00 C ATOM 0 H ALA A 8 -8.662 0.243 -9.386 1.00 0.00 H new ATOM 0 HA ALA A 8 -9.506 1.998 -11.587 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -9.464 3.739 -9.830 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -10.507 2.370 -9.379 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -8.888 2.530 -8.658 1.00 0.00 H new ATOM 115 N MET A 9 -6.535 1.400 -11.039 1.00 0.00 N ATOM 116 CA MET A 9 -5.145 1.725 -11.336 1.00 0.00 C ATOM 117 C MET A 9 -4.464 0.575 -12.074 1.00 0.00 C ATOM 118 O MET A 9 -3.249 0.402 -11.986 1.00 0.00 O ATOM 119 CB MET A 9 -4.384 2.039 -10.046 1.00 0.00 C ATOM 120 CG MET A 9 -4.382 0.893 -9.047 1.00 0.00 C ATOM 121 SD MET A 9 -2.840 0.782 -8.121 1.00 0.00 S ATOM 122 CE MET A 9 -1.823 -0.144 -9.267 1.00 0.00 C ATOM 0 H MET A 9 -6.707 0.413 -10.849 1.00 0.00 H new ATOM 0 HA MET A 9 -5.134 2.605 -11.979 1.00 0.00 H new ATOM 0 HB2 MET A 9 -3.354 2.295 -10.295 1.00 0.00 H new ATOM 0 HB3 MET A 9 -4.827 2.918 -9.577 1.00 0.00 H new ATOM 0 HG2 MET A 9 -5.211 1.022 -8.351 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.552 -0.045 -9.576 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.925 -0.493 -8.757 1.00 0.00 H new ATOM 0 HE2 MET A 9 -2.384 -1.000 -9.641 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.540 0.497 -10.102 1.00 0.00 H new ATOM 132 N ASP A 10 -5.255 -0.206 -12.801 1.00 0.00 N ATOM 133 CA ASP A 10 -4.729 -1.338 -13.555 1.00 0.00 C ATOM 134 C ASP A 10 -4.431 -2.515 -12.630 1.00 0.00 C ATOM 135 O ASP A 10 -4.031 -3.586 -13.083 1.00 0.00 O ATOM 136 CB ASP A 10 -3.462 -0.931 -14.308 1.00 0.00 C ATOM 137 CG ASP A 10 -3.354 -1.601 -15.664 1.00 0.00 C ATOM 138 OD1 ASP A 10 -4.179 -2.493 -15.952 1.00 0.00 O ATOM 139 OD2 ASP A 10 -2.446 -1.231 -16.438 1.00 0.00 O ATOM 0 H ASP A 10 -6.263 -0.076 -12.884 1.00 0.00 H new ATOM 0 HA ASP A 10 -5.486 -1.648 -14.275 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.452 0.151 -14.439 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.588 -1.187 -13.709 1.00 0.00 H new ATOM 144 N ASN A 11 -4.629 -2.306 -11.332 1.00 0.00 N ATOM 145 CA ASN A 11 -4.380 -3.349 -10.345 1.00 0.00 C ATOM 146 C ASN A 11 -3.162 -4.183 -10.729 1.00 0.00 C ATOM 147 O ASN A 11 -3.142 -5.399 -10.535 1.00 0.00 O ATOM 148 CB ASN A 11 -5.607 -4.252 -10.205 1.00 0.00 C ATOM 149 CG ASN A 11 -5.692 -5.287 -11.310 1.00 0.00 C ATOM 150 OD1 ASN A 11 -6.128 -4.989 -12.422 1.00 0.00 O ATOM 151 ND2 ASN A 11 -5.275 -6.511 -11.007 1.00 0.00 N ATOM 0 H ASN A 11 -4.961 -1.425 -10.940 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.181 -2.867 -9.388 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.575 -4.757 -9.240 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.509 -3.639 -10.214 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.309 -7.250 -11.710 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.921 -6.712 -10.072 1.00 0.00 H new ATOM 158 N VAL A 12 -2.147 -3.521 -11.275 1.00 0.00 N ATOM 159 CA VAL A 12 -0.924 -4.201 -11.686 1.00 0.00 C ATOM 160 C VAL A 12 0.293 -3.619 -10.975 1.00 0.00 C ATOM 161 O VAL A 12 0.517 -2.408 -10.995 1.00 0.00 O ATOM 162 CB VAL A 12 -0.711 -4.103 -13.208 1.00 0.00 C ATOM 163 CG1 VAL A 12 0.757 -4.293 -13.556 1.00 0.00 C ATOM 164 CG2 VAL A 12 -1.576 -5.124 -13.933 1.00 0.00 C ATOM 0 H VAL A 12 -2.147 -2.515 -11.443 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.037 -5.249 -11.410 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.011 -3.108 -13.536 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.887 -4.220 -14.636 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.350 -3.521 -13.066 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.087 -5.274 -13.216 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.413 -5.041 -15.008 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.309 -6.128 -13.602 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.626 -4.935 -13.709 1.00 0.00 H new ATOM 174 N CYS A 13 1.078 -4.489 -10.350 1.00 0.00 N ATOM 175 CA CYS A 13 2.274 -4.063 -9.632 1.00 0.00 C ATOM 176 C CYS A 13 3.279 -3.421 -10.584 1.00 0.00 C ATOM 177 O CYS A 13 3.849 -4.091 -11.445 1.00 0.00 O ATOM 178 CB CYS A 13 2.918 -5.255 -8.920 1.00 0.00 C ATOM 179 SG CYS A 13 4.504 -4.868 -8.111 1.00 0.00 S ATOM 0 H CYS A 13 0.908 -5.494 -10.326 1.00 0.00 H new ATOM 0 HA CYS A 13 1.978 -3.322 -8.890 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.224 -5.636 -8.171 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.077 -6.055 -9.644 1.00 0.00 H new ATOM 184 N ILE A 14 3.492 -2.119 -10.421 1.00 0.00 N ATOM 185 CA ILE A 14 4.427 -1.387 -11.264 1.00 0.00 C ATOM 186 C ILE A 14 5.854 -1.886 -11.063 1.00 0.00 C ATOM 187 O ILE A 14 6.581 -2.126 -12.027 1.00 0.00 O ATOM 188 CB ILE A 14 4.380 0.126 -10.976 1.00 0.00 C ATOM 189 CG1 ILE A 14 4.866 0.914 -12.195 1.00 0.00 C ATOM 190 CG2 ILE A 14 5.220 0.459 -9.753 1.00 0.00 C ATOM 191 CD1 ILE A 14 6.228 0.482 -12.689 1.00 0.00 C ATOM 0 H ILE A 14 3.029 -1.550 -9.712 1.00 0.00 H new ATOM 0 HA ILE A 14 4.124 -1.562 -12.296 1.00 0.00 H new ATOM 0 HB ILE A 14 3.348 0.410 -10.771 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.143 0.801 -13.003 1.00 0.00 H new ATOM 0 HG13 ILE A 14 4.899 1.974 -11.943 1.00 0.00 H new ATOM 0 HG21 ILE A 14 5.177 1.531 -9.563 1.00 0.00 H new ATOM 0 HG22 ILE A 14 4.832 -0.079 -8.888 1.00 0.00 H new ATOM 0 HG23 ILE A 14 6.254 0.164 -9.930 1.00 0.00 H new ATOM 0 HD11 ILE A 14 6.509 1.083 -13.554 1.00 0.00 H new ATOM 0 HD12 ILE A 14 6.963 0.621 -11.897 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.195 -0.570 -12.973 1.00 0.00 H new ATOM 203 N ILE A 15 6.249 -2.041 -9.803 1.00 0.00 N ATOM 204 CA ILE A 15 7.588 -2.515 -9.476 1.00 0.00 C ATOM 205 C ILE A 15 8.074 -3.537 -10.497 1.00 0.00 C ATOM 206 O ILE A 15 9.150 -3.387 -11.078 1.00 0.00 O ATOM 207 CB ILE A 15 7.634 -3.147 -8.071 1.00 0.00 C ATOM 208 CG1 ILE A 15 7.217 -2.124 -7.014 1.00 0.00 C ATOM 209 CG2 ILE A 15 9.027 -3.683 -7.778 1.00 0.00 C ATOM 210 CD1 ILE A 15 6.544 -2.741 -5.808 1.00 0.00 C ATOM 0 H ILE A 15 5.661 -1.845 -8.993 1.00 0.00 H new ATOM 0 HA ILE A 15 8.244 -1.645 -9.496 1.00 0.00 H new ATOM 0 HB ILE A 15 6.931 -3.980 -8.039 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.098 -1.573 -6.686 1.00 0.00 H new ATOM 0 HG13 ILE A 15 6.539 -1.401 -7.468 1.00 0.00 H new ATOM 0 HG21 ILE A 15 9.044 -4.126 -6.782 1.00 0.00 H new ATOM 0 HG22 ILE A 15 9.288 -4.440 -8.517 1.00 0.00 H new ATOM 0 HG23 ILE A 15 9.748 -2.867 -7.824 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.276 -1.957 -5.100 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.644 -3.268 -6.124 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.227 -3.443 -5.330 1.00 0.00 H new ATOM 222 N CYS A 16 7.275 -4.577 -10.714 1.00 0.00 N ATOM 223 CA CYS A 16 7.622 -5.624 -11.666 1.00 0.00 C ATOM 224 C CYS A 16 6.687 -5.595 -12.871 1.00 0.00 C ATOM 225 O CYS A 16 6.807 -6.414 -13.783 1.00 0.00 O ATOM 226 CB CYS A 16 7.562 -6.995 -10.992 1.00 0.00 C ATOM 227 SG CYS A 16 5.904 -7.460 -10.398 1.00 0.00 S ATOM 0 H CYS A 16 6.382 -4.716 -10.242 1.00 0.00 H new ATOM 0 HA CYS A 16 8.639 -5.442 -12.014 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.908 -7.750 -11.698 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.254 -7.004 -10.150 1.00 0.00 H new ATOM 232 N ARG A 17 5.754 -4.648 -12.867 1.00 0.00 N ATOM 233 CA ARG A 17 4.797 -4.513 -13.958 1.00 0.00 C ATOM 234 C ARG A 17 4.198 -5.868 -14.327 1.00 0.00 C ATOM 235 O ARG A 17 4.319 -6.321 -15.465 1.00 0.00 O ATOM 236 CB ARG A 17 5.471 -3.891 -15.182 1.00 0.00 C ATOM 237 CG ARG A 17 5.705 -2.395 -15.053 1.00 0.00 C ATOM 238 CD ARG A 17 5.494 -1.681 -16.380 1.00 0.00 C ATOM 239 NE ARG A 17 6.498 -2.057 -17.370 1.00 0.00 N ATOM 240 CZ ARG A 17 6.623 -1.465 -18.552 1.00 0.00 C ATOM 241 NH1 ARG A 17 5.810 -0.473 -18.889 1.00 0.00 N ATOM 242 NH2 ARG A 17 7.562 -1.864 -19.400 1.00 0.00 N ATOM 0 H ARG A 17 5.641 -3.963 -12.120 1.00 0.00 H new ATOM 0 HA ARG A 17 3.992 -3.858 -13.623 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.427 -4.387 -15.351 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.854 -4.079 -16.061 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.027 -1.983 -14.305 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.720 -2.214 -14.698 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.501 -1.916 -16.764 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.528 -0.603 -16.221 1.00 0.00 H new ATOM 0 HE ARG A 17 7.139 -2.817 -17.141 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.087 -0.163 -18.240 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.908 -0.020 -19.797 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.189 -2.627 -19.144 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.657 -1.408 -20.308 1.00 0.00 H new ATOM 256 N GLU A 18 3.555 -6.509 -13.356 1.00 0.00 N ATOM 257 CA GLU A 18 2.940 -7.812 -13.580 1.00 0.00 C ATOM 258 C GLU A 18 1.426 -7.738 -13.402 1.00 0.00 C ATOM 259 O GLU A 18 0.698 -7.398 -14.333 1.00 0.00 O ATOM 260 CB GLU A 18 3.527 -8.849 -12.620 1.00 0.00 C ATOM 261 CG GLU A 18 4.925 -9.307 -12.998 1.00 0.00 C ATOM 262 CD GLU A 18 5.026 -9.733 -14.451 1.00 0.00 C ATOM 263 OE1 GLU A 18 4.690 -10.898 -14.750 1.00 0.00 O ATOM 264 OE2 GLU A 18 5.442 -8.904 -15.285 1.00 0.00 O ATOM 0 H GLU A 18 3.447 -6.148 -12.408 1.00 0.00 H new ATOM 0 HA GLU A 18 3.153 -8.114 -14.605 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.551 -8.428 -11.615 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.867 -9.716 -12.587 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.631 -8.498 -12.810 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.216 -10.140 -12.358 1.00 0.00 H new ATOM 271 N GLU A 19 0.962 -8.057 -12.198 1.00 0.00 N ATOM 272 CA GLU A 19 -0.466 -8.027 -11.899 1.00 0.00 C ATOM 273 C GLU A 19 -0.710 -8.179 -10.400 1.00 0.00 C ATOM 274 O GLU A 19 0.086 -8.793 -9.690 1.00 0.00 O ATOM 275 CB GLU A 19 -1.193 -9.138 -12.660 1.00 0.00 C ATOM 276 CG GLU A 19 -2.371 -8.642 -13.481 1.00 0.00 C ATOM 277 CD GLU A 19 -2.664 -9.528 -14.676 1.00 0.00 C ATOM 278 OE1 GLU A 19 -1.756 -10.275 -15.097 1.00 0.00 O ATOM 279 OE2 GLU A 19 -3.801 -9.476 -15.190 1.00 0.00 O ATOM 0 H GLU A 19 1.552 -8.339 -11.415 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.858 -7.061 -12.218 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.485 -9.638 -13.321 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.546 -9.884 -11.948 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.255 -8.591 -12.846 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.167 -7.628 -13.826 1.00 0.00 H new ATOM 286 N MET A 20 -1.816 -7.614 -9.926 1.00 0.00 N ATOM 287 CA MET A 20 -2.166 -7.688 -8.513 1.00 0.00 C ATOM 288 C MET A 20 -3.615 -8.133 -8.334 1.00 0.00 C ATOM 289 O MET A 20 -4.541 -7.333 -8.470 1.00 0.00 O ATOM 290 CB MET A 20 -1.950 -6.330 -7.842 1.00 0.00 C ATOM 291 CG MET A 20 -0.512 -6.084 -7.415 1.00 0.00 C ATOM 292 SD MET A 20 -0.263 -4.435 -6.728 1.00 0.00 S ATOM 293 CE MET A 20 -0.918 -3.416 -8.048 1.00 0.00 C ATOM 0 H MET A 20 -2.485 -7.100 -10.500 1.00 0.00 H new ATOM 0 HA MET A 20 -1.518 -8.426 -8.041 1.00 0.00 H new ATOM 0 HB2 MET A 20 -2.256 -5.542 -8.530 1.00 0.00 H new ATOM 0 HB3 MET A 20 -2.597 -6.259 -6.968 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.225 -6.829 -6.673 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.146 -6.219 -8.274 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.146 -2.728 -8.394 1.00 0.00 H new ATOM 0 HE2 MET A 20 -1.235 -4.051 -8.875 1.00 0.00 H new ATOM 0 HE3 MET A 20 -1.772 -2.847 -7.679 1.00 0.00 H new ATOM 303 N VAL A 21 -3.802 -9.412 -8.027 1.00 0.00 N ATOM 304 CA VAL A 21 -5.137 -9.963 -7.828 1.00 0.00 C ATOM 305 C VAL A 21 -5.462 -10.096 -6.344 1.00 0.00 C ATOM 306 O VAL A 21 -6.628 -10.109 -5.951 1.00 0.00 O ATOM 307 CB VAL A 21 -5.281 -11.342 -8.499 1.00 0.00 C ATOM 308 CG1 VAL A 21 -5.531 -11.186 -9.991 1.00 0.00 C ATOM 309 CG2 VAL A 21 -4.044 -12.190 -8.243 1.00 0.00 C ATOM 0 H VAL A 21 -3.046 -10.086 -7.911 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.838 -9.267 -8.289 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.140 -11.852 -8.062 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.630 -12.171 -10.448 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.448 -10.619 -10.149 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.694 -10.657 -10.447 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.163 -13.161 -8.724 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.167 -11.687 -8.651 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.915 -12.330 -7.170 1.00 0.00 H new ATOM 319 N THR A 22 -4.421 -10.192 -5.523 1.00 0.00 N ATOM 320 CA THR A 22 -4.593 -10.325 -4.082 1.00 0.00 C ATOM 321 C THR A 22 -3.250 -10.456 -3.376 1.00 0.00 C ATOM 322 O THR A 22 -2.351 -11.146 -3.856 1.00 0.00 O ATOM 323 CB THR A 22 -5.467 -11.544 -3.730 1.00 0.00 C ATOM 324 OG1 THR A 22 -5.552 -11.693 -2.309 1.00 0.00 O ATOM 325 CG2 THR A 22 -4.897 -12.813 -4.345 1.00 0.00 C ATOM 0 H THR A 22 -3.449 -10.180 -5.832 1.00 0.00 H new ATOM 0 HA THR A 22 -5.092 -9.418 -3.740 1.00 0.00 H new ATOM 0 HB THR A 22 -6.464 -11.378 -4.137 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.111 -12.469 -2.094 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.530 -13.661 -4.083 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.862 -12.708 -5.429 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.890 -12.981 -3.964 1.00 0.00 H new ATOM 333 N GLY A 23 -3.119 -9.791 -2.232 1.00 0.00 N ATOM 334 CA GLY A 23 -1.880 -9.848 -1.478 1.00 0.00 C ATOM 335 C GLY A 23 -0.972 -8.670 -1.766 1.00 0.00 C ATOM 336 O GLY A 23 0.193 -8.847 -2.124 1.00 0.00 O ATOM 0 H GLY A 23 -3.849 -9.214 -1.814 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.108 -9.875 -0.412 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.356 -10.774 -1.716 1.00 0.00 H new ATOM 340 N ALA A 24 -1.505 -7.462 -1.612 1.00 0.00 N ATOM 341 CA ALA A 24 -0.733 -6.250 -1.858 1.00 0.00 C ATOM 342 C ALA A 24 -1.152 -5.130 -0.910 1.00 0.00 C ATOM 343 O ALA A 24 -2.224 -5.184 -0.306 1.00 0.00 O ATOM 344 CB ALA A 24 -0.892 -5.807 -3.305 1.00 0.00 C ATOM 0 H ALA A 24 -2.468 -7.297 -1.318 1.00 0.00 H new ATOM 0 HA ALA A 24 0.317 -6.474 -1.672 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.310 -4.901 -3.474 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.537 -6.596 -3.968 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.943 -5.607 -3.511 1.00 0.00 H new ATOM 350 N LYS A 25 -0.302 -4.118 -0.786 1.00 0.00 N ATOM 351 CA LYS A 25 -0.585 -2.984 0.087 1.00 0.00 C ATOM 352 C LYS A 25 -0.884 -1.730 -0.728 1.00 0.00 C ATOM 353 O LYS A 25 -0.947 -1.777 -1.956 1.00 0.00 O ATOM 354 CB LYS A 25 0.600 -2.727 1.022 1.00 0.00 C ATOM 355 CG LYS A 25 1.114 -3.980 1.710 1.00 0.00 C ATOM 356 CD LYS A 25 0.023 -4.659 2.522 1.00 0.00 C ATOM 357 CE LYS A 25 0.533 -5.092 3.888 1.00 0.00 C ATOM 358 NZ LYS A 25 0.197 -6.514 4.179 1.00 0.00 N ATOM 0 H LYS A 25 0.589 -4.059 -1.279 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.465 -3.227 0.682 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.412 -2.277 0.451 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.304 -2.002 1.780 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.498 -4.675 0.963 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.947 -3.721 2.363 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.818 -3.977 2.646 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.349 -5.528 1.979 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.614 -4.958 3.932 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.101 -4.452 4.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.605 -6.786 5.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.836 -6.627 4.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.588 -7.123 3.432 1.00 0.00 H new ATOM 372 N ARG A 26 -1.064 -0.609 -0.037 1.00 0.00 N ATOM 373 CA ARG A 26 -1.355 0.657 -0.697 1.00 0.00 C ATOM 374 C ARG A 26 -0.456 1.768 -0.164 1.00 0.00 C ATOM 375 O ARG A 26 -0.266 1.901 1.046 1.00 0.00 O ATOM 376 CB ARG A 26 -2.824 1.036 -0.497 1.00 0.00 C ATOM 377 CG ARG A 26 -3.206 2.358 -1.140 1.00 0.00 C ATOM 378 CD ARG A 26 -4.711 2.475 -1.324 1.00 0.00 C ATOM 379 NE ARG A 26 -5.371 2.979 -0.124 1.00 0.00 N ATOM 380 CZ ARG A 26 -5.736 2.206 0.894 1.00 0.00 C ATOM 381 NH1 ARG A 26 -5.505 0.902 0.857 1.00 0.00 N ATOM 382 NH2 ARG A 26 -6.333 2.740 1.953 1.00 0.00 N ATOM 0 H ARG A 26 -1.013 -0.552 0.980 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.160 0.535 -1.762 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.453 0.247 -0.909 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.035 1.087 0.571 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.849 3.181 -0.521 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -2.712 2.449 -2.107 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.923 3.140 -2.161 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.122 1.499 -1.581 1.00 0.00 H new ATOM 0 HE ARG A 26 -5.563 3.979 -0.063 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.046 0.488 0.046 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -5.786 0.312 1.640 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.512 3.744 1.986 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.613 2.147 2.734 1.00 0.00 H new ATOM 396 N LEU A 27 0.097 2.563 -1.075 1.00 0.00 N ATOM 397 CA LEU A 27 0.977 3.663 -0.696 1.00 0.00 C ATOM 398 C LEU A 27 0.178 4.935 -0.435 1.00 0.00 C ATOM 399 O LEU A 27 -0.908 5.137 -0.976 1.00 0.00 O ATOM 400 CB LEU A 27 2.013 3.914 -1.795 1.00 0.00 C ATOM 401 CG LEU A 27 3.051 2.811 -2.003 1.00 0.00 C ATOM 402 CD1 LEU A 27 4.081 3.236 -3.038 1.00 0.00 C ATOM 403 CD2 LEU A 27 3.728 2.459 -0.687 1.00 0.00 C ATOM 0 H LEU A 27 -0.049 2.466 -2.080 1.00 0.00 H new ATOM 0 HA LEU A 27 1.491 3.384 0.224 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.485 4.070 -2.736 1.00 0.00 H new ATOM 0 HB3 LEU A 27 2.538 4.841 -1.566 1.00 0.00 H new ATOM 0 HG LEU A 27 2.539 1.923 -2.373 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.812 2.439 -3.173 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.583 3.436 -3.987 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.588 4.139 -2.697 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.463 1.672 -0.855 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.226 3.342 -0.287 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.980 2.110 0.025 1.00 0.00 H new ATOM 415 N PRO A 28 0.729 5.815 0.415 1.00 0.00 N ATOM 416 CA PRO A 28 0.086 7.084 0.766 1.00 0.00 C ATOM 417 C PRO A 28 0.071 8.069 -0.399 1.00 0.00 C ATOM 418 O PRO A 28 -0.388 9.204 -0.260 1.00 0.00 O ATOM 419 CB PRO A 28 0.954 7.619 1.906 1.00 0.00 C ATOM 420 CG PRO A 28 2.290 6.995 1.690 1.00 0.00 C ATOM 421 CD PRO A 28 2.022 5.640 1.097 1.00 0.00 C ATOM 0 HA PRO A 28 -0.961 6.948 1.037 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.016 8.707 1.879 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.543 7.347 2.878 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.900 7.601 1.020 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.837 6.909 2.629 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.807 5.344 0.401 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.970 4.868 1.865 1.00 0.00 H new ATOM 429 N CYS A 29 0.574 7.628 -1.547 1.00 0.00 N ATOM 430 CA CYS A 29 0.619 8.469 -2.737 1.00 0.00 C ATOM 431 C CYS A 29 -0.374 7.979 -3.787 1.00 0.00 C ATOM 432 O CYS A 29 -0.425 8.503 -4.899 1.00 0.00 O ATOM 433 CB CYS A 29 2.032 8.484 -3.322 1.00 0.00 C ATOM 434 SG CYS A 29 2.746 6.829 -3.586 1.00 0.00 S ATOM 0 H CYS A 29 0.957 6.692 -1.678 1.00 0.00 H new ATOM 0 HA CYS A 29 0.342 9.483 -2.447 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.014 9.016 -4.273 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.684 9.047 -2.654 1.00 0.00 H new ATOM 439 N ASN A 30 -1.161 6.971 -3.425 1.00 0.00 N ATOM 440 CA ASN A 30 -2.152 6.410 -4.336 1.00 0.00 C ATOM 441 C ASN A 30 -1.512 5.399 -5.281 1.00 0.00 C ATOM 442 O ASN A 30 -1.961 5.219 -6.414 1.00 0.00 O ATOM 443 CB ASN A 30 -2.824 7.524 -5.141 1.00 0.00 C ATOM 444 CG ASN A 30 -4.202 7.130 -5.635 1.00 0.00 C ATOM 445 OD1 ASN A 30 -4.428 5.986 -6.031 1.00 0.00 O ATOM 446 ND2 ASN A 30 -5.131 8.079 -5.616 1.00 0.00 N ATOM 0 H ASN A 30 -1.132 6.526 -2.508 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.906 5.896 -3.740 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.905 8.418 -4.522 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.196 7.782 -5.993 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -6.077 7.873 -5.938 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -4.899 9.013 -5.279 1.00 0.00 H new ATOM 453 N HIS A 31 -0.458 4.739 -4.809 1.00 0.00 N ATOM 454 CA HIS A 31 0.244 3.745 -5.612 1.00 0.00 C ATOM 455 C HIS A 31 0.289 2.400 -4.893 1.00 0.00 C ATOM 456 O HIS A 31 0.979 2.248 -3.884 1.00 0.00 O ATOM 457 CB HIS A 31 1.665 4.218 -5.921 1.00 0.00 C ATOM 458 CG HIS A 31 1.724 5.292 -6.963 1.00 0.00 C ATOM 459 ND1 HIS A 31 2.561 6.383 -6.873 1.00 0.00 N ATOM 460 CD2 HIS A 31 1.045 5.436 -8.125 1.00 0.00 C ATOM 461 CE1 HIS A 31 2.393 7.154 -7.933 1.00 0.00 C ATOM 462 NE2 HIS A 31 1.479 6.601 -8.709 1.00 0.00 N ATOM 0 H HIS A 31 -0.072 4.875 -3.875 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.301 3.620 -6.548 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.124 4.587 -5.004 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.258 3.367 -6.254 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.300 4.760 -8.520 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.914 8.079 -8.131 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.149 6.978 -9.598 1.00 0.00 H new ATOM 470 N ILE A 32 -0.451 1.429 -5.417 1.00 0.00 N ATOM 471 CA ILE A 32 -0.495 0.098 -4.826 1.00 0.00 C ATOM 472 C ILE A 32 0.432 -0.863 -5.563 1.00 0.00 C ATOM 473 O ILE A 32 0.426 -0.927 -6.793 1.00 0.00 O ATOM 474 CB ILE A 32 -1.923 -0.477 -4.836 1.00 0.00 C ATOM 475 CG1 ILE A 32 -2.826 0.327 -3.898 1.00 0.00 C ATOM 476 CG2 ILE A 32 -1.908 -1.945 -4.436 1.00 0.00 C ATOM 477 CD1 ILE A 32 -4.219 0.552 -4.445 1.00 0.00 C ATOM 0 H ILE A 32 -1.029 1.540 -6.250 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.161 0.202 -3.794 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.321 -0.401 -5.848 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.899 -0.193 -2.943 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.362 1.293 -3.700 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -2.925 -2.336 -4.448 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.295 -2.508 -5.140 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.493 -2.045 -3.433 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.803 1.128 -3.727 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -4.157 1.100 -5.385 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -4.702 -0.410 -4.617 1.00 0.00 H new ATOM 489 N PHE A 33 1.228 -1.609 -4.804 1.00 0.00 N ATOM 490 CA PHE A 33 2.161 -2.567 -5.385 1.00 0.00 C ATOM 491 C PHE A 33 2.288 -3.806 -4.502 1.00 0.00 C ATOM 492 O PHE A 33 1.856 -3.808 -3.349 1.00 0.00 O ATOM 493 CB PHE A 33 3.533 -1.921 -5.579 1.00 0.00 C ATOM 494 CG PHE A 33 3.481 -0.604 -6.299 1.00 0.00 C ATOM 495 CD1 PHE A 33 2.832 -0.492 -7.518 1.00 0.00 C ATOM 496 CD2 PHE A 33 4.078 0.521 -5.756 1.00 0.00 C ATOM 497 CE1 PHE A 33 2.781 0.719 -8.183 1.00 0.00 C ATOM 498 CE2 PHE A 33 4.030 1.735 -6.416 1.00 0.00 C ATOM 499 CZ PHE A 33 3.381 1.834 -7.631 1.00 0.00 C ATOM 0 H PHE A 33 1.245 -1.568 -3.785 1.00 0.00 H new ATOM 0 HA PHE A 33 1.772 -2.873 -6.356 1.00 0.00 H new ATOM 0 HB2 PHE A 33 3.997 -1.774 -4.604 1.00 0.00 H new ATOM 0 HB3 PHE A 33 4.172 -2.606 -6.137 1.00 0.00 H new ATOM 0 HD1 PHE A 33 2.361 -1.361 -7.954 1.00 0.00 H new ATOM 0 HD2 PHE A 33 4.587 0.449 -4.806 1.00 0.00 H new ATOM 0 HE1 PHE A 33 2.273 0.793 -9.133 1.00 0.00 H new ATOM 0 HE2 PHE A 33 4.500 2.605 -5.982 1.00 0.00 H new ATOM 0 HZ PHE A 33 3.343 2.781 -8.148 1.00 0.00 H new ATOM 509 N HIS A 34 2.886 -4.858 -5.053 1.00 0.00 N ATOM 510 CA HIS A 34 3.072 -6.103 -4.316 1.00 0.00 C ATOM 511 C HIS A 34 3.722 -5.842 -2.961 1.00 0.00 C ATOM 512 O HIS A 34 4.627 -5.014 -2.844 1.00 0.00 O ATOM 513 CB HIS A 34 3.928 -7.077 -5.126 1.00 0.00 C ATOM 514 CG HIS A 34 3.199 -7.702 -6.276 1.00 0.00 C ATOM 515 ND1 HIS A 34 3.816 -8.049 -7.459 1.00 0.00 N ATOM 516 CD2 HIS A 34 1.897 -8.043 -6.418 1.00 0.00 C ATOM 517 CE1 HIS A 34 2.926 -8.575 -8.280 1.00 0.00 C ATOM 518 NE2 HIS A 34 1.753 -8.583 -7.672 1.00 0.00 N ATOM 0 H HIS A 34 3.249 -4.873 -6.006 1.00 0.00 H new ATOM 0 HA HIS A 34 2.090 -6.546 -4.148 1.00 0.00 H new ATOM 0 HB2 HIS A 34 4.804 -6.550 -5.505 1.00 0.00 H new ATOM 0 HB3 HIS A 34 4.291 -7.864 -4.466 1.00 0.00 H new ATOM 0 HD2 HIS A 34 1.117 -7.914 -5.682 1.00 0.00 H new ATOM 0 HE1 HIS A 34 3.123 -8.937 -9.278 1.00 0.00 H new ATOM 0 HE2 HIS A 34 0.882 -8.934 -8.070 1.00 0.00 H new ATOM 526 N THR A 35 3.255 -6.551 -1.938 1.00 0.00 N ATOM 527 CA THR A 35 3.789 -6.394 -0.592 1.00 0.00 C ATOM 528 C THR A 35 5.220 -6.913 -0.504 1.00 0.00 C ATOM 529 O THR A 35 5.966 -6.553 0.406 1.00 0.00 O ATOM 530 CB THR A 35 2.923 -7.131 0.446 1.00 0.00 C ATOM 531 OG1 THR A 35 1.536 -6.966 0.132 1.00 0.00 O ATOM 532 CG2 THR A 35 3.197 -6.610 1.849 1.00 0.00 C ATOM 0 H THR A 35 2.507 -7.240 -2.017 1.00 0.00 H new ATOM 0 HA THR A 35 3.778 -5.327 -0.371 1.00 0.00 H new ATOM 0 HB THR A 35 3.179 -8.190 0.414 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.992 -7.439 0.796 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.573 -7.146 2.564 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.247 -6.765 2.096 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.967 -5.545 1.893 1.00 0.00 H new ATOM 540 N SER A 36 5.597 -7.761 -1.455 1.00 0.00 N ATOM 541 CA SER A 36 6.937 -8.333 -1.484 1.00 0.00 C ATOM 542 C SER A 36 7.878 -7.470 -2.319 1.00 0.00 C ATOM 543 O SER A 36 9.069 -7.363 -2.023 1.00 0.00 O ATOM 544 CB SER A 36 6.898 -9.754 -2.046 1.00 0.00 C ATOM 545 OG SER A 36 6.317 -9.776 -3.338 1.00 0.00 O ATOM 0 H SER A 36 4.992 -8.067 -2.217 1.00 0.00 H new ATOM 0 HA SER A 36 7.312 -8.366 -0.461 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.909 -10.158 -2.092 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.328 -10.398 -1.376 1.00 0.00 H new ATOM 0 HG SER A 36 6.305 -10.696 -3.676 1.00 0.00 H new ATOM 551 N CYS A 37 7.336 -6.855 -3.364 1.00 0.00 N ATOM 552 CA CYS A 37 8.124 -6.001 -4.244 1.00 0.00 C ATOM 553 C CYS A 37 8.529 -4.713 -3.533 1.00 0.00 C ATOM 554 O CYS A 37 9.635 -4.207 -3.724 1.00 0.00 O ATOM 555 CB CYS A 37 7.334 -5.671 -5.512 1.00 0.00 C ATOM 556 SG CYS A 37 7.138 -7.076 -6.654 1.00 0.00 S ATOM 0 H CYS A 37 6.352 -6.932 -3.623 1.00 0.00 H new ATOM 0 HA CYS A 37 9.029 -6.543 -4.519 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.347 -5.308 -5.227 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.834 -4.857 -6.037 1.00 0.00 H new ATOM 561 N LEU A 38 7.626 -4.188 -2.714 1.00 0.00 N ATOM 562 CA LEU A 38 7.888 -2.959 -1.973 1.00 0.00 C ATOM 563 C LEU A 38 8.977 -3.175 -0.926 1.00 0.00 C ATOM 564 O LEU A 38 9.957 -2.433 -0.875 1.00 0.00 O ATOM 565 CB LEU A 38 6.607 -2.464 -1.297 1.00 0.00 C ATOM 566 CG LEU A 38 5.594 -1.769 -2.208 1.00 0.00 C ATOM 567 CD1 LEU A 38 4.339 -1.405 -1.430 1.00 0.00 C ATOM 568 CD2 LEU A 38 6.209 -0.529 -2.840 1.00 0.00 C ATOM 0 H LEU A 38 6.705 -4.594 -2.546 1.00 0.00 H new ATOM 0 HA LEU A 38 8.234 -2.205 -2.680 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.117 -3.315 -0.825 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.884 -1.773 -0.501 1.00 0.00 H new ATOM 0 HG LEU A 38 5.316 -2.459 -3.004 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.630 -0.911 -2.094 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.887 -2.310 -1.024 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.600 -0.732 -0.613 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.474 -0.047 -3.485 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.515 0.165 -2.057 1.00 0.00 H new ATOM 0 HD23 LEU A 38 7.079 -0.815 -3.431 1.00 0.00 H new ATOM 580 N ARG A 39 8.798 -4.198 -0.096 1.00 0.00 N ATOM 581 CA ARG A 39 9.766 -4.513 0.948 1.00 0.00 C ATOM 582 C ARG A 39 11.140 -4.793 0.348 1.00 0.00 C ATOM 583 O ARG A 39 12.167 -4.480 0.950 1.00 0.00 O ATOM 584 CB ARG A 39 9.296 -5.720 1.760 1.00 0.00 C ATOM 585 CG ARG A 39 8.053 -5.449 2.592 1.00 0.00 C ATOM 586 CD ARG A 39 7.919 -6.442 3.736 1.00 0.00 C ATOM 587 NE ARG A 39 8.695 -6.039 4.906 1.00 0.00 N ATOM 588 CZ ARG A 39 8.301 -5.100 5.759 1.00 0.00 C ATOM 589 NH1 ARG A 39 7.148 -4.473 5.576 1.00 0.00 N ATOM 590 NH2 ARG A 39 9.063 -4.788 6.801 1.00 0.00 N ATOM 0 H ARG A 39 7.992 -4.822 -0.126 1.00 0.00 H new ATOM 0 HA ARG A 39 9.846 -3.649 1.608 1.00 0.00 H new ATOM 0 HB2 ARG A 39 9.094 -6.548 1.080 1.00 0.00 H new ATOM 0 HB3 ARG A 39 10.102 -6.039 2.420 1.00 0.00 H new ATOM 0 HG2 ARG A 39 8.096 -4.436 2.992 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.169 -5.504 1.956 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.869 -6.536 4.013 1.00 0.00 H new ATOM 0 HD3 ARG A 39 8.250 -7.425 3.403 1.00 0.00 H new ATOM 0 HE ARG A 39 9.587 -6.503 5.077 1.00 0.00 H new ATOM 0 HH11 ARG A 39 6.559 -4.711 4.778 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.849 -3.753 6.233 1.00 0.00 H new ATOM 0 HH21 ARG A 39 9.951 -5.269 6.946 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.761 -4.067 7.456 1.00 0.00 H new ATOM 604 N SER A 40 11.152 -5.385 -0.842 1.00 0.00 N ATOM 605 CA SER A 40 12.400 -5.713 -1.522 1.00 0.00 C ATOM 606 C SER A 40 12.882 -4.537 -2.367 1.00 0.00 C ATOM 607 O SER A 40 14.075 -4.403 -2.639 1.00 0.00 O ATOM 608 CB SER A 40 12.216 -6.949 -2.404 1.00 0.00 C ATOM 609 OG SER A 40 13.467 -7.518 -2.750 1.00 0.00 O ATOM 0 H SER A 40 10.311 -5.648 -1.356 1.00 0.00 H new ATOM 0 HA SER A 40 13.153 -5.927 -0.764 1.00 0.00 H new ATOM 0 HB2 SER A 40 11.610 -7.687 -1.879 1.00 0.00 H new ATOM 0 HB3 SER A 40 11.674 -6.676 -3.309 1.00 0.00 H new ATOM 0 HG SER A 40 13.323 -8.307 -3.313 1.00 0.00 H new ATOM 615 N TRP A 41 11.946 -3.690 -2.779 1.00 0.00 N ATOM 616 CA TRP A 41 12.275 -2.526 -3.593 1.00 0.00 C ATOM 617 C TRP A 41 12.994 -1.467 -2.766 1.00 0.00 C ATOM 618 O TRP A 41 14.021 -0.932 -3.180 1.00 0.00 O ATOM 619 CB TRP A 41 11.006 -1.934 -4.209 1.00 0.00 C ATOM 620 CG TRP A 41 11.195 -0.547 -4.742 1.00 0.00 C ATOM 621 CD1 TRP A 41 10.998 0.625 -4.068 1.00 0.00 C ATOM 622 CD2 TRP A 41 11.618 -0.185 -6.061 1.00 0.00 C ATOM 623 NE1 TRP A 41 11.273 1.692 -4.888 1.00 0.00 N ATOM 624 CE2 TRP A 41 11.656 1.221 -6.117 1.00 0.00 C ATOM 625 CE3 TRP A 41 11.971 -0.914 -7.201 1.00 0.00 C ATOM 626 CZ2 TRP A 41 12.031 1.911 -7.266 1.00 0.00 C ATOM 627 CZ3 TRP A 41 12.342 -0.227 -8.342 1.00 0.00 C ATOM 628 CH2 TRP A 41 12.371 1.174 -8.368 1.00 0.00 C ATOM 0 H TRP A 41 10.954 -3.787 -2.563 1.00 0.00 H new ATOM 0 HA TRP A 41 12.942 -2.850 -4.392 1.00 0.00 H new ATOM 0 HB2 TRP A 41 10.666 -2.582 -5.017 1.00 0.00 H new ATOM 0 HB3 TRP A 41 10.217 -1.922 -3.457 1.00 0.00 H new ATOM 0 HD1 TRP A 41 10.674 0.701 -3.041 1.00 0.00 H new ATOM 0 HE1 TRP A 41 11.204 2.675 -4.625 1.00 0.00 H new ATOM 0 HE3 TRP A 41 11.954 -1.994 -7.190 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 12.053 2.991 -7.287 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 12.614 -0.780 -9.229 1.00 0.00 H new ATOM 0 HH2 TRP A 41 12.667 1.681 -9.274 1.00 0.00 H new ATOM 639 N PHE A 42 12.447 -1.168 -1.591 1.00 0.00 N ATOM 640 CA PHE A 42 13.037 -0.172 -0.704 1.00 0.00 C ATOM 641 C PHE A 42 14.349 -0.680 -0.112 1.00 0.00 C ATOM 642 O PHE A 42 15.145 0.097 0.412 1.00 0.00 O ATOM 643 CB PHE A 42 12.060 0.184 0.418 1.00 0.00 C ATOM 644 CG PHE A 42 10.877 0.984 -0.047 1.00 0.00 C ATOM 645 CD1 PHE A 42 9.611 0.423 -0.071 1.00 0.00 C ATOM 646 CD2 PHE A 42 11.033 2.297 -0.461 1.00 0.00 C ATOM 647 CE1 PHE A 42 8.521 1.157 -0.498 1.00 0.00 C ATOM 648 CE2 PHE A 42 9.946 3.036 -0.889 1.00 0.00 C ATOM 649 CZ PHE A 42 8.689 2.465 -0.909 1.00 0.00 C ATOM 0 H PHE A 42 11.596 -1.601 -1.232 1.00 0.00 H new ATOM 0 HA PHE A 42 13.247 0.723 -1.290 1.00 0.00 H new ATOM 0 HB2 PHE A 42 11.706 -0.735 0.885 1.00 0.00 H new ATOM 0 HB3 PHE A 42 12.591 0.748 1.185 1.00 0.00 H new ATOM 0 HD1 PHE A 42 9.474 -0.600 0.248 1.00 0.00 H new ATOM 0 HD2 PHE A 42 12.014 2.748 -0.449 1.00 0.00 H new ATOM 0 HE1 PHE A 42 7.539 0.708 -0.510 1.00 0.00 H new ATOM 0 HE2 PHE A 42 10.080 4.059 -1.208 1.00 0.00 H new ATOM 0 HZ PHE A 42 7.839 3.040 -1.245 1.00 0.00 H new ATOM 659 N GLN A 43 14.562 -1.989 -0.198 1.00 0.00 N ATOM 660 CA GLN A 43 15.775 -2.601 0.330 1.00 0.00 C ATOM 661 C GLN A 43 17.017 -1.989 -0.310 1.00 0.00 C ATOM 662 O GLN A 43 18.084 -1.943 0.302 1.00 0.00 O ATOM 663 CB GLN A 43 15.756 -4.111 0.092 1.00 0.00 C ATOM 664 CG GLN A 43 15.466 -4.922 1.345 1.00 0.00 C ATOM 665 CD GLN A 43 16.623 -5.817 1.742 1.00 0.00 C ATOM 666 OE1 GLN A 43 17.247 -5.618 2.786 1.00 0.00 O ATOM 667 NE2 GLN A 43 16.917 -6.808 0.911 1.00 0.00 N ATOM 0 H GLN A 43 13.911 -2.646 -0.628 1.00 0.00 H new ATOM 0 HA GLN A 43 15.810 -2.410 1.403 1.00 0.00 H new ATOM 0 HB2 GLN A 43 15.004 -4.342 -0.662 1.00 0.00 H new ATOM 0 HB3 GLN A 43 16.720 -4.418 -0.314 1.00 0.00 H new ATOM 0 HG2 GLN A 43 15.238 -4.244 2.167 1.00 0.00 H new ATOM 0 HG3 GLN A 43 14.579 -5.533 1.180 1.00 0.00 H new ATOM 0 HE21 GLN A 43 16.374 -6.936 0.057 1.00 0.00 H new ATOM 0 HE22 GLN A 43 17.686 -7.442 1.126 1.00 0.00 H new ATOM 676 N ARG A 44 16.870 -1.520 -1.545 1.00 0.00 N ATOM 677 CA ARG A 44 17.981 -0.914 -2.268 1.00 0.00 C ATOM 678 C ARG A 44 17.750 0.582 -2.461 1.00 0.00 C ATOM 679 O ARG A 44 18.697 1.369 -2.478 1.00 0.00 O ATOM 680 CB ARG A 44 18.163 -1.591 -3.627 1.00 0.00 C ATOM 681 CG ARG A 44 17.928 -3.093 -3.596 1.00 0.00 C ATOM 682 CD ARG A 44 18.976 -3.838 -4.408 1.00 0.00 C ATOM 683 NE ARG A 44 18.458 -5.091 -4.950 1.00 0.00 N ATOM 684 CZ ARG A 44 19.193 -5.948 -5.650 1.00 0.00 C ATOM 685 NH1 ARG A 44 20.470 -5.689 -5.890 1.00 0.00 N ATOM 686 NH2 ARG A 44 18.650 -7.069 -6.109 1.00 0.00 N ATOM 0 H ARG A 44 15.993 -1.548 -2.065 1.00 0.00 H new ATOM 0 HA ARG A 44 18.886 -1.053 -1.677 1.00 0.00 H new ATOM 0 HB2 ARG A 44 17.477 -1.139 -4.343 1.00 0.00 H new ATOM 0 HB3 ARG A 44 19.173 -1.397 -3.988 1.00 0.00 H new ATOM 0 HG2 ARG A 44 17.948 -3.444 -2.564 1.00 0.00 H new ATOM 0 HG3 ARG A 44 16.936 -3.315 -3.989 1.00 0.00 H new ATOM 0 HD2 ARG A 44 19.320 -3.204 -5.225 1.00 0.00 H new ATOM 0 HD3 ARG A 44 19.842 -4.045 -3.779 1.00 0.00 H new ATOM 0 HE ARG A 44 17.479 -5.321 -4.782 1.00 0.00 H new ATOM 0 HH11 ARG A 44 20.891 -4.830 -5.537 1.00 0.00 H new ATOM 0 HH12 ARG A 44 21.032 -6.349 -6.428 1.00 0.00 H new ATOM 0 HH21 ARG A 44 17.668 -7.273 -5.924 1.00 0.00 H new ATOM 0 HH22 ARG A 44 19.215 -7.727 -6.646 1.00 0.00 H new ATOM 700 N GLN A 45 16.487 0.968 -2.607 1.00 0.00 N ATOM 701 CA GLN A 45 16.133 2.369 -2.800 1.00 0.00 C ATOM 702 C GLN A 45 15.447 2.933 -1.560 1.00 0.00 C ATOM 703 O GLN A 45 15.426 2.295 -0.508 1.00 0.00 O ATOM 704 CB GLN A 45 15.219 2.523 -4.017 1.00 0.00 C ATOM 705 CG GLN A 45 15.739 1.821 -5.261 1.00 0.00 C ATOM 706 CD GLN A 45 16.721 2.671 -6.045 1.00 0.00 C ATOM 707 OE1 GLN A 45 16.459 3.840 -6.328 1.00 0.00 O ATOM 708 NE2 GLN A 45 17.858 2.087 -6.399 1.00 0.00 N ATOM 0 H GLN A 45 15.691 0.330 -2.595 1.00 0.00 H new ATOM 0 HA GLN A 45 17.052 2.929 -2.971 1.00 0.00 H new ATOM 0 HB2 GLN A 45 14.233 2.128 -3.773 1.00 0.00 H new ATOM 0 HB3 GLN A 45 15.093 3.584 -4.234 1.00 0.00 H new ATOM 0 HG2 GLN A 45 16.223 0.888 -4.971 1.00 0.00 H new ATOM 0 HG3 GLN A 45 14.898 1.558 -5.903 1.00 0.00 H new ATOM 0 HE21 GLN A 45 18.034 1.115 -6.143 1.00 0.00 H new ATOM 0 HE22 GLN A 45 18.557 2.610 -6.927 1.00 0.00 H new ATOM 717 N GLN A 46 14.888 4.132 -1.693 1.00 0.00 N ATOM 718 CA GLN A 46 14.203 4.781 -0.582 1.00 0.00 C ATOM 719 C GLN A 46 13.089 5.694 -1.088 1.00 0.00 C ATOM 720 O GLN A 46 12.619 6.575 -0.368 1.00 0.00 O ATOM 721 CB GLN A 46 15.196 5.587 0.258 1.00 0.00 C ATOM 722 CG GLN A 46 14.709 5.873 1.668 1.00 0.00 C ATOM 723 CD GLN A 46 15.669 5.375 2.731 1.00 0.00 C ATOM 724 OE1 GLN A 46 16.623 4.655 2.433 1.00 0.00 O ATOM 725 NE2 GLN A 46 15.422 5.756 3.978 1.00 0.00 N ATOM 0 H GLN A 46 14.896 4.673 -2.558 1.00 0.00 H new ATOM 0 HA GLN A 46 13.758 4.004 0.040 1.00 0.00 H new ATOM 0 HB2 GLN A 46 16.139 5.043 0.312 1.00 0.00 H new ATOM 0 HB3 GLN A 46 15.401 6.532 -0.245 1.00 0.00 H new ATOM 0 HG2 GLN A 46 14.566 6.947 1.788 1.00 0.00 H new ATOM 0 HG3 GLN A 46 13.736 5.404 1.814 1.00 0.00 H new ATOM 0 HE21 GLN A 46 14.620 6.353 4.179 1.00 0.00 H new ATOM 0 HE22 GLN A 46 16.034 5.452 4.735 1.00 0.00 H new ATOM 734 N THR A 47 12.673 5.477 -2.331 1.00 0.00 N ATOM 735 CA THR A 47 11.617 6.281 -2.935 1.00 0.00 C ATOM 736 C THR A 47 10.502 5.399 -3.485 1.00 0.00 C ATOM 737 O THR A 47 10.544 4.175 -3.357 1.00 0.00 O ATOM 738 CB THR A 47 12.164 7.167 -4.070 1.00 0.00 C ATOM 739 OG1 THR A 47 13.550 6.881 -4.289 1.00 0.00 O ATOM 740 CG2 THR A 47 11.991 8.640 -3.736 1.00 0.00 C ATOM 0 H THR A 47 13.051 4.751 -2.940 1.00 0.00 H new ATOM 0 HA THR A 47 11.216 6.920 -2.148 1.00 0.00 H new ATOM 0 HB THR A 47 11.601 6.948 -4.977 1.00 0.00 H new ATOM 0 HG1 THR A 47 13.890 7.447 -5.013 1.00 0.00 H new ATOM 0 HG21 THR A 47 12.384 9.247 -4.552 1.00 0.00 H new ATOM 0 HG22 THR A 47 10.932 8.860 -3.598 1.00 0.00 H new ATOM 0 HG23 THR A 47 12.532 8.871 -2.818 1.00 0.00 H new ATOM 748 N CYS A 48 9.506 6.028 -4.100 1.00 0.00 N ATOM 749 CA CYS A 48 8.379 5.301 -4.671 1.00 0.00 C ATOM 750 C CYS A 48 8.668 4.896 -6.114 1.00 0.00 C ATOM 751 O CYS A 48 9.154 5.688 -6.922 1.00 0.00 O ATOM 752 CB CYS A 48 7.111 6.156 -4.614 1.00 0.00 C ATOM 753 SG CYS A 48 5.589 5.259 -5.056 1.00 0.00 S ATOM 0 H CYS A 48 9.457 7.040 -4.216 1.00 0.00 H new ATOM 0 HA CYS A 48 8.226 4.397 -4.082 1.00 0.00 H new ATOM 0 HB2 CYS A 48 7.003 6.560 -3.607 1.00 0.00 H new ATOM 0 HB3 CYS A 48 7.228 7.005 -5.287 1.00 0.00 H new ATOM 758 N PRO A 49 8.363 3.633 -6.446 1.00 0.00 N ATOM 759 CA PRO A 49 8.580 3.093 -7.791 1.00 0.00 C ATOM 760 C PRO A 49 7.629 3.697 -8.819 1.00 0.00 C ATOM 761 O PRO A 49 6.791 2.999 -9.391 1.00 0.00 O ATOM 762 CB PRO A 49 8.306 1.598 -7.623 1.00 0.00 C ATOM 763 CG PRO A 49 7.389 1.511 -6.452 1.00 0.00 C ATOM 764 CD PRO A 49 7.781 2.634 -5.534 1.00 0.00 C ATOM 0 HA PRO A 49 9.580 3.317 -8.163 1.00 0.00 H new ATOM 0 HB2 PRO A 49 7.847 1.177 -8.517 1.00 0.00 H new ATOM 0 HB3 PRO A 49 9.228 1.044 -7.446 1.00 0.00 H new ATOM 0 HG2 PRO A 49 6.349 1.607 -6.763 1.00 0.00 H new ATOM 0 HG3 PRO A 49 7.485 0.547 -5.952 1.00 0.00 H new ATOM 0 HD2 PRO A 49 6.920 3.033 -4.997 1.00 0.00 H new ATOM 0 HD3 PRO A 49 8.501 2.307 -4.784 1.00 0.00 H new ATOM 772 N THR A 50 7.764 5.000 -9.051 1.00 0.00 N ATOM 773 CA THR A 50 6.916 5.698 -10.009 1.00 0.00 C ATOM 774 C THR A 50 7.024 7.208 -9.840 1.00 0.00 C ATOM 775 O THR A 50 7.528 7.908 -10.719 1.00 0.00 O ATOM 776 CB THR A 50 5.440 5.280 -9.861 1.00 0.00 C ATOM 777 OG1 THR A 50 4.585 6.353 -10.269 1.00 0.00 O ATOM 778 CG2 THR A 50 5.128 4.895 -8.423 1.00 0.00 C ATOM 0 H THR A 50 8.453 5.593 -8.588 1.00 0.00 H new ATOM 0 HA THR A 50 7.267 5.421 -11.003 1.00 0.00 H new ATOM 0 HB THR A 50 5.265 4.413 -10.498 1.00 0.00 H new ATOM 0 HG1 THR A 50 3.649 6.080 -10.173 1.00 0.00 H new ATOM 0 HG21 THR A 50 4.081 4.604 -8.343 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.761 4.059 -8.125 1.00 0.00 H new ATOM 0 HG23 THR A 50 5.319 5.746 -7.769 1.00 0.00 H new ATOM 786 N CYS A 51 6.549 7.708 -8.704 1.00 0.00 N ATOM 787 CA CYS A 51 6.592 9.137 -8.419 1.00 0.00 C ATOM 788 C CYS A 51 7.893 9.512 -7.715 1.00 0.00 C ATOM 789 O CYS A 51 8.298 10.675 -7.713 1.00 0.00 O ATOM 790 CB CYS A 51 5.396 9.543 -7.555 1.00 0.00 C ATOM 791 SG CYS A 51 5.322 8.697 -5.943 1.00 0.00 S ATOM 0 H CYS A 51 6.129 7.144 -7.965 1.00 0.00 H new ATOM 0 HA CYS A 51 6.545 9.673 -9.367 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.431 10.619 -7.387 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.478 9.336 -8.104 1.00 0.00 H new ATOM 796 N ARG A 52 8.543 8.519 -7.117 1.00 0.00 N ATOM 797 CA ARG A 52 9.797 8.744 -6.408 1.00 0.00 C ATOM 798 C ARG A 52 9.585 9.659 -5.205 1.00 0.00 C ATOM 799 O ARG A 52 10.358 10.589 -4.977 1.00 0.00 O ATOM 800 CB ARG A 52 10.837 9.355 -7.349 1.00 0.00 C ATOM 801 CG ARG A 52 11.714 8.323 -8.040 1.00 0.00 C ATOM 802 CD ARG A 52 13.183 8.712 -7.981 1.00 0.00 C ATOM 803 NE ARG A 52 13.838 8.574 -9.280 1.00 0.00 N ATOM 804 CZ ARG A 52 13.540 9.323 -10.335 1.00 0.00 C ATOM 805 NH1 ARG A 52 12.601 10.256 -10.247 1.00 0.00 N ATOM 806 NH2 ARG A 52 14.179 9.137 -11.483 1.00 0.00 N ATOM 0 H ARG A 52 8.222 7.551 -7.109 1.00 0.00 H new ATOM 0 HA ARG A 52 10.161 7.781 -6.051 1.00 0.00 H new ATOM 0 HB2 ARG A 52 10.325 9.950 -8.106 1.00 0.00 H new ATOM 0 HB3 ARG A 52 11.471 10.037 -6.783 1.00 0.00 H new ATOM 0 HG2 ARG A 52 11.575 7.351 -7.568 1.00 0.00 H new ATOM 0 HG3 ARG A 52 11.405 8.219 -9.080 1.00 0.00 H new ATOM 0 HD2 ARG A 52 13.272 9.743 -7.638 1.00 0.00 H new ATOM 0 HD3 ARG A 52 13.694 8.087 -7.249 1.00 0.00 H new ATOM 0 HE ARG A 52 14.563 7.864 -9.382 1.00 0.00 H new ATOM 0 HH11 ARG A 52 12.106 10.400 -9.367 1.00 0.00 H new ATOM 0 HH12 ARG A 52 12.374 10.830 -11.059 1.00 0.00 H new ATOM 0 HH21 ARG A 52 14.899 8.418 -11.555 1.00 0.00 H new ATOM 0 HH22 ARG A 52 13.950 9.713 -12.293 1.00 0.00 H new ATOM 820 N MET A 53 8.534 9.387 -4.439 1.00 0.00 N ATOM 821 CA MET A 53 8.221 10.184 -3.260 1.00 0.00 C ATOM 822 C MET A 53 8.615 9.446 -1.984 1.00 0.00 C ATOM 823 O MET A 53 8.227 8.296 -1.777 1.00 0.00 O ATOM 824 CB MET A 53 6.730 10.522 -3.227 1.00 0.00 C ATOM 825 CG MET A 53 5.856 9.374 -2.748 1.00 0.00 C ATOM 826 SD MET A 53 5.484 9.472 -0.988 1.00 0.00 S ATOM 827 CE MET A 53 4.105 10.616 -0.996 1.00 0.00 C ATOM 0 H MET A 53 7.885 8.620 -4.614 1.00 0.00 H new ATOM 0 HA MET A 53 8.795 11.109 -3.316 1.00 0.00 H new ATOM 0 HB2 MET A 53 6.575 11.382 -2.575 1.00 0.00 H new ATOM 0 HB3 MET A 53 6.411 10.818 -4.226 1.00 0.00 H new ATOM 0 HG2 MET A 53 4.924 9.372 -3.313 1.00 0.00 H new ATOM 0 HG3 MET A 53 6.357 8.429 -2.957 1.00 0.00 H new ATOM 0 HE1 MET A 53 4.323 11.454 -0.334 1.00 0.00 H new ATOM 0 HE2 MET A 53 3.945 10.986 -2.009 1.00 0.00 H new ATOM 0 HE3 MET A 53 3.206 10.105 -0.650 1.00 0.00 H new ATOM 837 N ASP A 54 9.386 10.114 -1.134 1.00 0.00 N ATOM 838 CA ASP A 54 9.831 9.522 0.122 1.00 0.00 C ATOM 839 C ASP A 54 8.661 8.888 0.869 1.00 0.00 C ATOM 840 O ASP A 54 7.635 9.528 1.095 1.00 0.00 O ATOM 841 CB ASP A 54 10.500 10.579 1.002 1.00 0.00 C ATOM 842 CG ASP A 54 10.346 10.284 2.481 1.00 0.00 C ATOM 843 OD1 ASP A 54 9.371 10.779 3.087 1.00 0.00 O ATOM 844 OD2 ASP A 54 11.200 9.559 3.033 1.00 0.00 O ATOM 0 H ASP A 54 9.716 11.066 -1.292 1.00 0.00 H new ATOM 0 HA ASP A 54 10.557 8.743 -0.111 1.00 0.00 H new ATOM 0 HB2 ASP A 54 11.560 10.636 0.754 1.00 0.00 H new ATOM 0 HB3 ASP A 54 10.069 11.556 0.783 1.00 0.00 H new ATOM 849 N VAL A 55 8.823 7.623 1.249 1.00 0.00 N ATOM 850 CA VAL A 55 7.782 6.903 1.970 1.00 0.00 C ATOM 851 C VAL A 55 8.366 6.109 3.133 1.00 0.00 C ATOM 852 O VAL A 55 7.800 6.082 4.226 1.00 0.00 O ATOM 853 CB VAL A 55 7.017 5.941 1.040 1.00 0.00 C ATOM 854 CG1 VAL A 55 6.098 6.716 0.109 1.00 0.00 C ATOM 855 CG2 VAL A 55 7.991 5.082 0.247 1.00 0.00 C ATOM 0 H VAL A 55 9.666 7.077 1.069 1.00 0.00 H new ATOM 0 HA VAL A 55 7.090 7.652 2.356 1.00 0.00 H new ATOM 0 HB VAL A 55 6.402 5.283 1.653 1.00 0.00 H new ATOM 0 HG11 VAL A 55 5.566 6.020 -0.540 1.00 0.00 H new ATOM 0 HG12 VAL A 55 5.378 7.284 0.698 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.689 7.400 -0.500 1.00 0.00 H new ATOM 0 HG21 VAL A 55 7.435 4.408 -0.405 1.00 0.00 H new ATOM 0 HG22 VAL A 55 8.633 5.723 -0.357 1.00 0.00 H new ATOM 0 HG23 VAL A 55 8.604 4.498 0.934 1.00 0.00 H new ATOM 865 N LEU A 56 9.503 5.465 2.890 1.00 0.00 N ATOM 866 CA LEU A 56 10.166 4.671 3.918 1.00 0.00 C ATOM 867 C LEU A 56 10.763 5.566 4.998 1.00 0.00 C ATOM 868 O LEU A 56 10.060 6.431 5.519 1.00 0.00 O ATOM 869 CB LEU A 56 11.262 3.805 3.293 1.00 0.00 C ATOM 870 CG LEU A 56 12.402 3.392 4.225 1.00 0.00 C ATOM 871 CD1 LEU A 56 11.855 2.933 5.567 1.00 0.00 C ATOM 872 CD2 LEU A 56 13.241 2.295 3.585 1.00 0.00 C ATOM 0 H LEU A 56 9.984 5.477 1.991 1.00 0.00 H new ATOM 0 HA LEU A 56 9.420 4.025 4.380 1.00 0.00 H new ATOM 0 HB2 LEU A 56 10.801 2.902 2.893 1.00 0.00 H new ATOM 0 HB3 LEU A 56 11.688 4.346 2.448 1.00 0.00 H new ATOM 0 HG LEU A 56 13.040 4.259 4.394 1.00 0.00 H new ATOM 0 HD11 LEU A 56 12.681 2.643 6.217 1.00 0.00 H new ATOM 0 HD12 LEU A 56 11.297 3.747 6.030 1.00 0.00 H new ATOM 0 HD13 LEU A 56 11.194 2.079 5.418 1.00 0.00 H new ATOM 0 HD21 LEU A 56 14.048 2.013 4.261 1.00 0.00 H new ATOM 0 HD22 LEU A 56 12.613 1.426 3.386 1.00 0.00 H new ATOM 0 HD23 LEU A 56 13.663 2.659 2.649 1.00 0.00 H new TER 884 LEU A 56 HETATM 885 ZN ZN A 201 5.524 -7.029 -8.136 1.00 0.00 ZN HETATM 886 ZN ZN A 202 4.013 6.970 -5.608 1.00 0.00 ZN