USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=11 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= -4.35! (180deg=-5.52!) USER MOD Set 1.2: A 20 MET CE :methyl -131:sc= -4.36! (180deg=-11.5!) USER MOD Single : A 1 ALA N :NH3+ 138:sc= 0.0555 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 130:sc= 0.494 USER MOD Single : A 7 GLN : amide:sc= -0.207 K(o=-0.21,f=-2!) USER MOD Single : A 11 ASN : amide:sc= -2.11! C(o=-2.1!,f=-3.5!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -1.1 K(o=-1.1,f=0) USER MOD Single : A 35 THR OG1 : rot 170:sc= -0.795 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 94:sc= 0.96 USER MOD Single : A 43 GLN : amide:sc= -0.0499 K(o=-0.05,f=-0.67) USER MOD Single : A 45 GLN : amide:sc= -0.338 K(o=-0.34,f=-1.4) USER MOD Single : A 46 GLN : amide:sc= 0.658 K(o=0.66,f=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl 175:sc= -2.8! (180deg=-3.37!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.224 -3.959 -0.060 1.00 0.00 N ATOM 2 CA ALA A 1 -5.911 -3.135 -1.046 1.00 0.00 C ATOM 3 C ALA A 1 -7.255 -3.744 -1.429 1.00 0.00 C ATOM 4 O ALA A 1 -7.434 -4.961 -1.383 1.00 0.00 O ATOM 5 CB ALA A 1 -5.040 -2.954 -2.281 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.214 -4.021 -0.302 1.00 0.00 H new ATOM 0 H2 ALA A 1 -5.329 -3.532 0.883 1.00 0.00 H new ATOM 0 H3 ALA A 1 -5.638 -4.913 -0.056 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.098 -2.158 -0.600 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.565 -2.336 -3.009 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.106 -2.468 -1.999 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.824 -3.928 -2.720 1.00 0.00 H new ATOM 11 N THR A 2 -8.200 -2.889 -1.807 1.00 0.00 N ATOM 12 CA THR A 2 -9.530 -3.342 -2.197 1.00 0.00 C ATOM 13 C THR A 2 -9.644 -3.475 -3.712 1.00 0.00 C ATOM 14 O THR A 2 -8.838 -2.934 -4.468 1.00 0.00 O ATOM 15 CB THR A 2 -10.622 -2.379 -1.694 1.00 0.00 C ATOM 16 OG1 THR A 2 -11.335 -1.824 -2.805 1.00 0.00 O ATOM 17 CG2 THR A 2 -10.014 -1.258 -0.864 1.00 0.00 C ATOM 0 H THR A 2 -8.069 -1.878 -1.851 1.00 0.00 H new ATOM 0 HA THR A 2 -9.678 -4.319 -1.737 1.00 0.00 H new ATOM 0 HB THR A 2 -11.311 -2.943 -1.065 1.00 0.00 H new ATOM 0 HG1 THR A 2 -12.299 -1.924 -2.658 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.804 -0.591 -0.520 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.497 -1.682 -0.003 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.305 -0.697 -1.473 1.00 0.00 H new ATOM 25 N PRO A 3 -10.668 -4.212 -4.166 1.00 0.00 N ATOM 26 CA PRO A 3 -10.912 -4.433 -5.594 1.00 0.00 C ATOM 27 C PRO A 3 -11.380 -3.167 -6.304 1.00 0.00 C ATOM 28 O PRO A 3 -11.205 -3.023 -7.514 1.00 0.00 O ATOM 29 CB PRO A 3 -12.017 -5.492 -5.606 1.00 0.00 C ATOM 30 CG PRO A 3 -12.718 -5.321 -4.303 1.00 0.00 C ATOM 31 CD PRO A 3 -11.667 -4.886 -3.320 1.00 0.00 C ATOM 0 HA PRO A 3 -10.007 -4.736 -6.120 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -12.698 -5.345 -6.444 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.603 -6.495 -5.704 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -13.511 -4.577 -4.381 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -13.186 -6.253 -3.987 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -12.076 -4.213 -2.566 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.237 -5.735 -2.789 1.00 0.00 H new ATOM 39 N GLU A 4 -11.973 -2.252 -5.544 1.00 0.00 N ATOM 40 CA GLU A 4 -12.466 -0.998 -6.103 1.00 0.00 C ATOM 41 C GLU A 4 -11.310 -0.058 -6.431 1.00 0.00 C ATOM 42 O GLU A 4 -11.231 0.483 -7.534 1.00 0.00 O ATOM 43 CB GLU A 4 -13.428 -0.322 -5.124 1.00 0.00 C ATOM 44 CG GLU A 4 -14.588 0.386 -5.803 1.00 0.00 C ATOM 45 CD GLU A 4 -15.815 0.477 -4.916 1.00 0.00 C ATOM 46 OE1 GLU A 4 -16.748 -0.332 -5.108 1.00 0.00 O ATOM 47 OE2 GLU A 4 -15.843 1.356 -4.029 1.00 0.00 O ATOM 0 H GLU A 4 -12.124 -2.355 -4.540 1.00 0.00 H new ATOM 0 HA GLU A 4 -12.999 -1.225 -7.026 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -13.822 -1.072 -4.438 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -12.874 0.399 -4.523 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -14.277 1.390 -6.091 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -14.846 -0.144 -6.720 1.00 0.00 H new ATOM 54 N GLU A 5 -10.418 0.133 -5.464 1.00 0.00 N ATOM 55 CA GLU A 5 -9.268 1.010 -5.650 1.00 0.00 C ATOM 56 C GLU A 5 -8.286 0.414 -6.655 1.00 0.00 C ATOM 57 O GLU A 5 -7.789 1.110 -7.541 1.00 0.00 O ATOM 58 CB GLU A 5 -8.562 1.252 -4.313 1.00 0.00 C ATOM 59 CG GLU A 5 -9.255 2.283 -3.438 1.00 0.00 C ATOM 60 CD GLU A 5 -8.412 3.525 -3.222 1.00 0.00 C ATOM 61 OE1 GLU A 5 -8.584 4.184 -2.175 1.00 0.00 O ATOM 62 OE2 GLU A 5 -7.578 3.838 -4.099 1.00 0.00 O ATOM 0 H GLU A 5 -10.469 -0.307 -4.545 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.628 1.962 -6.041 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -8.499 0.310 -3.769 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.540 1.578 -4.505 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -10.202 2.566 -3.897 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -9.490 1.836 -2.472 1.00 0.00 H new ATOM 69 N LEU A 6 -8.010 -0.877 -6.510 1.00 0.00 N ATOM 70 CA LEU A 6 -7.088 -1.568 -7.404 1.00 0.00 C ATOM 71 C LEU A 6 -7.512 -1.400 -8.860 1.00 0.00 C ATOM 72 O LEU A 6 -6.675 -1.398 -9.762 1.00 0.00 O ATOM 73 CB LEU A 6 -7.021 -3.055 -7.049 1.00 0.00 C ATOM 74 CG LEU A 6 -5.927 -3.459 -6.060 1.00 0.00 C ATOM 75 CD1 LEU A 6 -6.238 -4.815 -5.445 1.00 0.00 C ATOM 76 CD2 LEU A 6 -4.569 -3.481 -6.745 1.00 0.00 C ATOM 0 H LEU A 6 -8.412 -1.467 -5.781 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.100 -1.126 -7.279 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.985 -3.354 -6.636 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.879 -3.622 -7.969 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.896 -2.719 -5.261 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.449 -5.086 -4.744 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.191 -4.765 -4.918 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.298 -5.566 -6.232 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.803 -3.771 -6.025 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.587 -4.199 -7.565 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.343 -2.489 -7.136 1.00 0.00 H new ATOM 88 N GLN A 7 -8.815 -1.257 -9.079 1.00 0.00 N ATOM 89 CA GLN A 7 -9.349 -1.087 -10.424 1.00 0.00 C ATOM 90 C GLN A 7 -9.288 0.376 -10.853 1.00 0.00 C ATOM 91 O GLN A 7 -10.126 0.843 -11.624 1.00 0.00 O ATOM 92 CB GLN A 7 -10.792 -1.590 -10.491 1.00 0.00 C ATOM 93 CG GLN A 7 -10.988 -2.748 -11.456 1.00 0.00 C ATOM 94 CD GLN A 7 -11.655 -2.324 -12.749 1.00 0.00 C ATOM 95 OE1 GLN A 7 -11.881 -1.137 -12.985 1.00 0.00 O ATOM 96 NE2 GLN A 7 -11.975 -3.295 -13.597 1.00 0.00 N ATOM 0 H GLN A 7 -9.520 -1.256 -8.342 1.00 0.00 H new ATOM 0 HA GLN A 7 -8.735 -1.674 -11.108 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -11.106 -1.901 -9.495 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -11.442 -0.767 -10.788 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -10.020 -3.196 -11.681 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -11.592 -3.518 -10.976 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -11.770 -4.266 -13.362 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -12.426 -3.070 -14.484 1.00 0.00 H new ATOM 105 N ALA A 8 -8.291 1.094 -10.347 1.00 0.00 N ATOM 106 CA ALA A 8 -8.120 2.504 -10.679 1.00 0.00 C ATOM 107 C ALA A 8 -6.644 2.856 -10.835 1.00 0.00 C ATOM 108 O ALA A 8 -6.270 4.027 -10.809 1.00 0.00 O ATOM 109 CB ALA A 8 -8.763 3.378 -9.613 1.00 0.00 C ATOM 0 H ALA A 8 -7.590 0.723 -9.706 1.00 0.00 H new ATOM 0 HA ALA A 8 -8.614 2.690 -11.633 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -8.628 4.428 -9.873 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -9.828 3.153 -9.552 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -8.295 3.180 -8.649 1.00 0.00 H new ATOM 115 N MET A 9 -5.811 1.833 -10.996 1.00 0.00 N ATOM 116 CA MET A 9 -4.376 2.035 -11.156 1.00 0.00 C ATOM 117 C MET A 9 -3.747 0.881 -11.929 1.00 0.00 C ATOM 118 O MET A 9 -2.538 0.656 -11.853 1.00 0.00 O ATOM 119 CB MET A 9 -3.703 2.177 -9.790 1.00 0.00 C ATOM 120 CG MET A 9 -3.791 0.923 -8.936 1.00 0.00 C ATOM 121 SD MET A 9 -2.194 0.429 -8.260 1.00 0.00 S ATOM 122 CE MET A 9 -1.511 -0.485 -9.640 1.00 0.00 C ATOM 0 H MET A 9 -6.105 0.857 -11.019 1.00 0.00 H new ATOM 0 HA MET A 9 -4.225 2.953 -11.723 1.00 0.00 H new ATOM 0 HB2 MET A 9 -2.654 2.434 -9.936 1.00 0.00 H new ATOM 0 HB3 MET A 9 -4.163 3.006 -9.252 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.490 1.094 -8.118 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.195 0.107 -9.536 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.637 -1.046 -9.308 1.00 0.00 H new ATOM 0 HE2 MET A 9 -2.261 -1.176 -10.026 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.218 0.210 -10.427 1.00 0.00 H new ATOM 132 N ASP A 10 -4.573 0.151 -12.671 1.00 0.00 N ATOM 133 CA ASP A 10 -4.097 -0.981 -13.457 1.00 0.00 C ATOM 134 C ASP A 10 -3.983 -2.233 -12.594 1.00 0.00 C ATOM 135 O ASP A 10 -3.706 -3.322 -13.096 1.00 0.00 O ATOM 136 CB ASP A 10 -2.742 -0.657 -14.088 1.00 0.00 C ATOM 137 CG ASP A 10 -2.641 -1.137 -15.522 1.00 0.00 C ATOM 138 OD1 ASP A 10 -3.236 -0.490 -16.409 1.00 0.00 O ATOM 139 OD2 ASP A 10 -1.966 -2.161 -15.759 1.00 0.00 O ATOM 0 H ASP A 10 -5.576 0.323 -12.744 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.822 -1.172 -14.248 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.578 0.420 -14.056 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.950 -1.117 -13.497 1.00 0.00 H new ATOM 144 N ASN A 11 -4.200 -2.070 -11.292 1.00 0.00 N ATOM 145 CA ASN A 11 -4.120 -3.187 -10.359 1.00 0.00 C ATOM 146 C ASN A 11 -2.919 -4.075 -10.673 1.00 0.00 C ATOM 147 O ASN A 11 -2.919 -5.269 -10.372 1.00 0.00 O ATOM 148 CB ASN A 11 -5.407 -4.015 -10.410 1.00 0.00 C ATOM 149 CG ASN A 11 -5.347 -5.113 -11.454 1.00 0.00 C ATOM 150 OD1 ASN A 11 -5.582 -4.871 -12.639 1.00 0.00 O ATOM 151 ND2 ASN A 11 -5.031 -6.327 -11.019 1.00 0.00 N ATOM 0 H ASN A 11 -4.432 -1.175 -10.860 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.996 -2.780 -9.355 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.590 -4.458 -9.431 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.250 -3.358 -10.625 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.975 -7.105 -11.676 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.844 -6.481 -10.028 1.00 0.00 H new ATOM 158 N VAL A 12 -1.896 -3.483 -11.280 1.00 0.00 N ATOM 159 CA VAL A 12 -0.687 -4.218 -11.634 1.00 0.00 C ATOM 160 C VAL A 12 0.539 -3.617 -10.958 1.00 0.00 C ATOM 161 O VAL A 12 0.770 -2.409 -11.027 1.00 0.00 O ATOM 162 CB VAL A 12 -0.465 -4.233 -13.158 1.00 0.00 C ATOM 163 CG1 VAL A 12 1.000 -4.483 -13.482 1.00 0.00 C ATOM 164 CG2 VAL A 12 -1.352 -5.279 -13.816 1.00 0.00 C ATOM 0 H VAL A 12 -1.880 -2.496 -11.537 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.825 -5.241 -11.285 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.739 -3.256 -13.557 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.137 -4.490 -14.563 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.610 -3.693 -13.044 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.304 -5.446 -13.071 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.182 -5.275 -14.893 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.113 -6.264 -13.414 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.398 -5.049 -13.613 1.00 0.00 H new ATOM 174 N CYS A 13 1.325 -4.466 -10.305 1.00 0.00 N ATOM 175 CA CYS A 13 2.529 -4.020 -9.616 1.00 0.00 C ATOM 176 C CYS A 13 3.558 -3.486 -10.609 1.00 0.00 C ATOM 177 O CYS A 13 4.096 -4.235 -11.424 1.00 0.00 O ATOM 178 CB CYS A 13 3.135 -5.169 -8.807 1.00 0.00 C ATOM 179 SG CYS A 13 4.688 -4.742 -7.955 1.00 0.00 S ATOM 0 H CYS A 13 1.149 -5.469 -10.239 1.00 0.00 H new ATOM 0 HA CYS A 13 2.251 -3.213 -8.938 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.407 -5.502 -8.067 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.319 -6.011 -9.474 1.00 0.00 H new ATOM 184 N ILE A 14 3.825 -2.187 -10.533 1.00 0.00 N ATOM 185 CA ILE A 14 4.789 -1.553 -11.424 1.00 0.00 C ATOM 186 C ILE A 14 6.194 -2.098 -11.191 1.00 0.00 C ATOM 187 O ILE A 14 6.906 -2.431 -12.139 1.00 0.00 O ATOM 188 CB ILE A 14 4.807 -0.024 -11.236 1.00 0.00 C ATOM 189 CG1 ILE A 14 5.298 0.662 -12.513 1.00 0.00 C ATOM 190 CG2 ILE A 14 5.687 0.354 -10.054 1.00 0.00 C ATOM 191 CD1 ILE A 14 6.613 0.118 -13.024 1.00 0.00 C ATOM 0 H ILE A 14 3.388 -1.553 -9.864 1.00 0.00 H new ATOM 0 HA ILE A 14 4.477 -1.783 -12.443 1.00 0.00 H new ATOM 0 HB ILE A 14 3.791 0.314 -11.031 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.541 0.550 -13.290 1.00 0.00 H new ATOM 0 HG13 ILE A 14 5.405 1.730 -12.324 1.00 0.00 H new ATOM 0 HG21 ILE A 14 5.690 1.437 -9.934 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.298 -0.111 -9.148 1.00 0.00 H new ATOM 0 HG23 ILE A 14 6.705 0.006 -10.232 1.00 0.00 H new ATOM 0 HD11 ILE A 14 6.899 0.651 -13.931 1.00 0.00 H new ATOM 0 HD12 ILE A 14 7.383 0.254 -12.265 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.506 -0.944 -13.246 1.00 0.00 H new ATOM 203 N ILE A 15 6.585 -2.191 -9.924 1.00 0.00 N ATOM 204 CA ILE A 15 7.903 -2.699 -9.568 1.00 0.00 C ATOM 205 C ILE A 15 8.356 -3.785 -10.539 1.00 0.00 C ATOM 206 O ILE A 15 9.444 -3.708 -11.111 1.00 0.00 O ATOM 207 CB ILE A 15 7.920 -3.268 -8.137 1.00 0.00 C ATOM 208 CG1 ILE A 15 7.546 -2.181 -7.128 1.00 0.00 C ATOM 209 CG2 ILE A 15 9.287 -3.850 -7.813 1.00 0.00 C ATOM 210 CD1 ILE A 15 6.854 -2.713 -5.893 1.00 0.00 C ATOM 0 H ILE A 15 6.007 -1.921 -9.128 1.00 0.00 H new ATOM 0 HA ILE A 15 8.591 -1.855 -9.624 1.00 0.00 H new ATOM 0 HB ILE A 15 7.182 -4.068 -8.072 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.449 -1.650 -6.828 1.00 0.00 H new ATOM 0 HG13 ILE A 15 6.895 -1.454 -7.614 1.00 0.00 H new ATOM 0 HG21 ILE A 15 9.282 -4.248 -6.798 1.00 0.00 H new ATOM 0 HG22 ILE A 15 9.517 -4.651 -8.516 1.00 0.00 H new ATOM 0 HG23 ILE A 15 10.043 -3.069 -7.893 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.619 -1.886 -5.223 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.933 -3.219 -6.182 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.511 -3.418 -5.383 1.00 0.00 H new ATOM 222 N CYS A 16 7.511 -4.795 -10.723 1.00 0.00 N ATOM 223 CA CYS A 16 7.822 -5.896 -11.627 1.00 0.00 C ATOM 224 C CYS A 16 6.866 -5.909 -12.817 1.00 0.00 C ATOM 225 O CYS A 16 6.956 -6.774 -13.688 1.00 0.00 O ATOM 226 CB CYS A 16 7.745 -7.230 -10.882 1.00 0.00 C ATOM 227 SG CYS A 16 6.086 -7.633 -10.246 1.00 0.00 S ATOM 0 H CYS A 16 6.606 -4.873 -10.258 1.00 0.00 H new ATOM 0 HA CYS A 16 8.836 -5.753 -12.000 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.069 -8.027 -11.551 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.447 -7.209 -10.048 1.00 0.00 H new ATOM 232 N ARG A 17 5.952 -4.945 -12.845 1.00 0.00 N ATOM 233 CA ARG A 17 4.980 -4.846 -13.927 1.00 0.00 C ATOM 234 C ARG A 17 4.341 -6.202 -14.210 1.00 0.00 C ATOM 235 O ARG A 17 4.422 -6.716 -15.325 1.00 0.00 O ATOM 236 CB ARG A 17 5.648 -4.310 -15.194 1.00 0.00 C ATOM 237 CG ARG A 17 5.895 -2.811 -15.166 1.00 0.00 C ATOM 238 CD ARG A 17 5.699 -2.187 -16.539 1.00 0.00 C ATOM 239 NE ARG A 17 6.800 -2.500 -17.445 1.00 0.00 N ATOM 240 CZ ARG A 17 7.986 -1.903 -17.394 1.00 0.00 C ATOM 241 NH1 ARG A 17 8.222 -0.966 -16.485 1.00 0.00 N ATOM 242 NH2 ARG A 17 8.939 -2.242 -18.252 1.00 0.00 N ATOM 0 H ARG A 17 5.864 -4.222 -12.131 1.00 0.00 H new ATOM 0 HA ARG A 17 4.198 -4.153 -13.616 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.599 -4.823 -15.338 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.022 -4.550 -16.054 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.217 -2.343 -14.453 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.909 -2.615 -14.818 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.763 -2.544 -16.969 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.611 -1.105 -16.436 1.00 0.00 H new ATOM 0 HE ARG A 17 6.651 -3.216 -18.156 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.492 -0.702 -15.823 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.133 -0.509 -16.448 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.762 -2.962 -18.952 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.849 -1.783 -18.211 1.00 0.00 H new ATOM 256 N GLU A 18 3.706 -6.776 -13.192 1.00 0.00 N ATOM 257 CA GLU A 18 3.054 -8.072 -13.332 1.00 0.00 C ATOM 258 C GLU A 18 1.541 -7.939 -13.199 1.00 0.00 C ATOM 259 O GLU A 18 0.846 -7.648 -14.172 1.00 0.00 O ATOM 260 CB GLU A 18 3.586 -9.051 -12.281 1.00 0.00 C ATOM 261 CG GLU A 18 4.972 -9.587 -12.594 1.00 0.00 C ATOM 262 CD GLU A 18 5.014 -10.378 -13.887 1.00 0.00 C ATOM 263 OE1 GLU A 18 3.936 -10.789 -14.366 1.00 0.00 O ATOM 264 OE2 GLU A 18 6.123 -10.585 -14.421 1.00 0.00 O ATOM 0 H GLU A 18 3.630 -6.364 -12.262 1.00 0.00 H new ATOM 0 HA GLU A 18 3.280 -8.458 -14.326 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.609 -8.553 -11.312 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.893 -9.888 -12.193 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.673 -8.755 -12.659 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.306 -10.222 -11.773 1.00 0.00 H new ATOM 271 N GLU A 19 1.037 -8.154 -11.987 1.00 0.00 N ATOM 272 CA GLU A 19 -0.395 -8.058 -11.728 1.00 0.00 C ATOM 273 C GLU A 19 -0.687 -8.197 -10.237 1.00 0.00 C ATOM 274 O GLU A 19 0.025 -8.897 -9.517 1.00 0.00 O ATOM 275 CB GLU A 19 -1.150 -9.135 -12.510 1.00 0.00 C ATOM 276 CG GLU A 19 -2.325 -8.595 -13.308 1.00 0.00 C ATOM 277 CD GLU A 19 -2.158 -8.794 -14.801 1.00 0.00 C ATOM 278 OE1 GLU A 19 -1.015 -8.675 -15.291 1.00 0.00 O ATOM 279 OE2 GLU A 19 -3.169 -9.068 -15.481 1.00 0.00 O ATOM 0 H GLU A 19 1.599 -8.395 -11.170 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.734 -7.076 -12.057 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.457 -9.632 -13.190 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.511 -9.892 -11.814 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.240 -9.089 -12.980 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.444 -7.532 -13.098 1.00 0.00 H new ATOM 286 N MET A 20 -1.740 -7.527 -9.782 1.00 0.00 N ATOM 287 CA MET A 20 -2.128 -7.576 -8.377 1.00 0.00 C ATOM 288 C MET A 20 -3.615 -7.887 -8.233 1.00 0.00 C ATOM 289 O MET A 20 -4.461 -7.009 -8.398 1.00 0.00 O ATOM 290 CB MET A 20 -1.804 -6.248 -7.689 1.00 0.00 C ATOM 291 CG MET A 20 -0.352 -6.127 -7.255 1.00 0.00 C ATOM 292 SD MET A 20 0.062 -4.472 -6.672 1.00 0.00 S ATOM 293 CE MET A 20 -0.568 -3.471 -8.017 1.00 0.00 C ATOM 0 H MET A 20 -2.340 -6.944 -10.365 1.00 0.00 H new ATOM 0 HA MET A 20 -1.560 -8.373 -7.898 1.00 0.00 H new ATOM 0 HB2 MET A 20 -2.041 -5.429 -8.368 1.00 0.00 H new ATOM 0 HB3 MET A 20 -2.446 -6.134 -6.816 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.152 -6.848 -6.462 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.296 -6.386 -8.092 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.195 -2.757 -8.327 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.827 -4.114 -8.859 1.00 0.00 H new ATOM 0 HE3 MET A 20 -1.456 -2.933 -7.685 1.00 0.00 H new ATOM 303 N VAL A 21 -3.925 -9.142 -7.926 1.00 0.00 N ATOM 304 CA VAL A 21 -5.310 -9.569 -7.761 1.00 0.00 C ATOM 305 C VAL A 21 -5.799 -9.307 -6.341 1.00 0.00 C ATOM 306 O VAL A 21 -7.000 -9.178 -6.100 1.00 0.00 O ATOM 307 CB VAL A 21 -5.478 -11.066 -8.083 1.00 0.00 C ATOM 308 CG1 VAL A 21 -5.680 -11.271 -9.577 1.00 0.00 C ATOM 309 CG2 VAL A 21 -4.278 -11.856 -7.584 1.00 0.00 C ATOM 0 H VAL A 21 -3.236 -9.881 -7.786 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.908 -8.986 -8.462 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.365 -11.434 -7.567 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.797 -12.334 -9.786 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.574 -10.737 -9.900 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.814 -10.888 -10.117 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.414 -12.911 -7.820 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.374 -11.489 -8.069 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.186 -11.734 -6.505 1.00 0.00 H new ATOM 319 N THR A 22 -4.861 -9.229 -5.403 1.00 0.00 N ATOM 320 CA THR A 22 -5.196 -8.984 -4.005 1.00 0.00 C ATOM 321 C THR A 22 -3.958 -9.070 -3.120 1.00 0.00 C ATOM 322 O THR A 22 -3.893 -8.443 -2.063 1.00 0.00 O ATOM 323 CB THR A 22 -6.248 -9.986 -3.495 1.00 0.00 C ATOM 324 OG1 THR A 22 -6.428 -9.832 -2.083 1.00 0.00 O ATOM 325 CG2 THR A 22 -5.830 -11.415 -3.805 1.00 0.00 C ATOM 0 H THR A 22 -3.863 -9.332 -5.586 1.00 0.00 H new ATOM 0 HA THR A 22 -5.609 -7.977 -3.951 1.00 0.00 H new ATOM 0 HB THR A 22 -7.189 -9.781 -4.005 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.100 -10.472 -1.767 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.589 -12.104 -3.435 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.723 -11.537 -4.883 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.878 -11.629 -3.320 1.00 0.00 H new ATOM 333 N GLY A 23 -2.975 -9.851 -3.558 1.00 0.00 N ATOM 334 CA GLY A 23 -1.751 -10.004 -2.794 1.00 0.00 C ATOM 335 C GLY A 23 -0.849 -8.790 -2.894 1.00 0.00 C ATOM 336 O GLY A 23 0.311 -8.902 -3.288 1.00 0.00 O ATOM 0 H GLY A 23 -3.005 -10.381 -4.429 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.999 -10.183 -1.748 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.213 -10.883 -3.149 1.00 0.00 H new ATOM 340 N ALA A 24 -1.383 -7.626 -2.537 1.00 0.00 N ATOM 341 CA ALA A 24 -0.618 -6.387 -2.589 1.00 0.00 C ATOM 342 C ALA A 24 -1.135 -5.379 -1.568 1.00 0.00 C ATOM 343 O ALA A 24 -2.251 -5.507 -1.064 1.00 0.00 O ATOM 344 CB ALA A 24 -0.668 -5.794 -3.989 1.00 0.00 C ATOM 0 H ALA A 24 -2.342 -7.516 -2.209 1.00 0.00 H new ATOM 0 HA ALA A 24 0.418 -6.618 -2.341 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.092 -4.869 -4.013 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.245 -6.503 -4.700 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.703 -5.584 -4.259 1.00 0.00 H new ATOM 350 N LYS A 25 -0.316 -4.378 -1.265 1.00 0.00 N ATOM 351 CA LYS A 25 -0.690 -3.347 -0.304 1.00 0.00 C ATOM 352 C LYS A 25 -0.941 -2.016 -1.004 1.00 0.00 C ATOM 353 O LYS A 25 -0.898 -1.932 -2.231 1.00 0.00 O ATOM 354 CB LYS A 25 0.407 -3.182 0.751 1.00 0.00 C ATOM 355 CG LYS A 25 0.965 -4.500 1.261 1.00 0.00 C ATOM 356 CD LYS A 25 -0.123 -5.363 1.877 1.00 0.00 C ATOM 357 CE LYS A 25 0.160 -5.655 3.342 1.00 0.00 C ATOM 358 NZ LYS A 25 -1.082 -5.622 4.163 1.00 0.00 N ATOM 0 H LYS A 25 0.612 -4.259 -1.671 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.612 -3.659 0.186 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.220 -2.592 0.328 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.008 -2.616 1.593 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.437 -5.039 0.439 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.740 -4.306 2.002 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.085 -4.859 1.785 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.201 -6.301 1.326 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.630 -6.634 3.433 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.870 -4.924 3.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.848 -5.826 5.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.517 -4.680 4.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.750 -6.337 3.811 1.00 0.00 H new ATOM 372 N ARG A 26 -1.204 -0.978 -0.215 1.00 0.00 N ATOM 373 CA ARG A 26 -1.463 0.349 -0.761 1.00 0.00 C ATOM 374 C ARG A 26 -0.534 1.384 -0.134 1.00 0.00 C ATOM 375 O ARG A 26 -0.307 1.379 1.077 1.00 0.00 O ATOM 376 CB ARG A 26 -2.921 0.746 -0.523 1.00 0.00 C ATOM 377 CG ARG A 26 -3.281 2.109 -1.091 1.00 0.00 C ATOM 378 CD ARG A 26 -4.787 2.283 -1.210 1.00 0.00 C ATOM 379 NE ARG A 26 -5.436 2.354 0.097 1.00 0.00 N ATOM 380 CZ ARG A 26 -6.713 2.051 0.301 1.00 0.00 C ATOM 381 NH1 ARG A 26 -7.474 1.657 -0.711 1.00 0.00 N ATOM 382 NH2 ARG A 26 -7.230 2.141 1.519 1.00 0.00 N ATOM 0 H ARG A 26 -1.243 -1.031 0.803 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.273 0.317 -1.834 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.571 -0.007 -0.968 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.119 0.745 0.549 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.873 2.891 -0.450 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -2.821 2.229 -2.072 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.003 3.192 -1.772 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.204 1.451 -1.777 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.878 2.653 0.897 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.079 1.586 -1.649 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.454 1.425 -0.552 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.647 2.443 2.300 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -8.211 1.908 1.675 1.00 0.00 H new ATOM 396 N LEU A 27 0.002 2.272 -0.965 1.00 0.00 N ATOM 397 CA LEU A 27 0.907 3.313 -0.493 1.00 0.00 C ATOM 398 C LEU A 27 0.141 4.589 -0.156 1.00 0.00 C ATOM 399 O LEU A 27 -0.929 4.862 -0.702 1.00 0.00 O ATOM 400 CB LEU A 27 1.972 3.608 -1.551 1.00 0.00 C ATOM 401 CG LEU A 27 3.071 2.557 -1.709 1.00 0.00 C ATOM 402 CD1 LEU A 27 4.092 3.003 -2.744 1.00 0.00 C ATOM 403 CD2 LEU A 27 3.746 2.287 -0.373 1.00 0.00 C ATOM 0 H LEU A 27 -0.175 2.291 -1.969 1.00 0.00 H new ATOM 0 HA LEU A 27 1.394 2.954 0.414 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.475 3.732 -2.513 1.00 0.00 H new ATOM 0 HB3 LEU A 27 2.441 4.562 -1.309 1.00 0.00 H new ATOM 0 HG LEU A 27 2.614 1.630 -2.056 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.866 2.242 -2.843 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.598 3.144 -3.705 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.545 3.943 -2.427 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.525 1.536 -0.504 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.189 3.209 0.003 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.007 1.922 0.341 1.00 0.00 H new ATOM 415 N PRO A 28 0.701 5.390 0.762 1.00 0.00 N ATOM 416 CA PRO A 28 0.088 6.651 1.190 1.00 0.00 C ATOM 417 C PRO A 28 0.126 7.714 0.097 1.00 0.00 C ATOM 418 O PRO A 28 -0.300 8.850 0.307 1.00 0.00 O ATOM 419 CB PRO A 28 0.950 7.077 2.381 1.00 0.00 C ATOM 420 CG PRO A 28 2.270 6.428 2.145 1.00 0.00 C ATOM 421 CD PRO A 28 1.973 5.126 1.453 1.00 0.00 C ATOM 0 HA PRO A 28 -0.968 6.530 1.432 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.046 8.162 2.432 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.511 6.751 3.324 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.911 7.060 1.530 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.796 6.259 3.085 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.762 4.854 0.752 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.881 4.305 2.164 1.00 0.00 H new ATOM 429 N CYS A 29 0.639 7.339 -1.070 1.00 0.00 N ATOM 430 CA CYS A 29 0.732 8.259 -2.196 1.00 0.00 C ATOM 431 C CYS A 29 -0.268 7.887 -3.287 1.00 0.00 C ATOM 432 O CYS A 29 -0.304 8.509 -4.348 1.00 0.00 O ATOM 433 CB CYS A 29 2.151 8.255 -2.767 1.00 0.00 C ATOM 434 SG CYS A 29 2.867 6.593 -2.972 1.00 0.00 S ATOM 0 H CYS A 29 0.997 6.403 -1.260 1.00 0.00 H new ATOM 0 HA CYS A 29 0.494 9.260 -1.836 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.143 8.757 -3.734 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.797 8.838 -2.111 1.00 0.00 H new ATOM 439 N ASN A 30 -1.078 6.869 -3.017 1.00 0.00 N ATOM 440 CA ASN A 30 -2.080 6.414 -3.975 1.00 0.00 C ATOM 441 C ASN A 30 -1.459 5.474 -5.004 1.00 0.00 C ATOM 442 O ASN A 30 -1.592 5.682 -6.210 1.00 0.00 O ATOM 443 CB ASN A 30 -2.721 7.611 -4.681 1.00 0.00 C ATOM 444 CG ASN A 30 -4.187 7.380 -4.993 1.00 0.00 C ATOM 445 OD1 ASN A 30 -4.978 8.322 -5.036 1.00 0.00 O ATOM 446 ND2 ASN A 30 -4.554 6.123 -5.211 1.00 0.00 N ATOM 0 H ASN A 30 -1.061 6.343 -2.143 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.850 5.869 -3.429 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.621 8.496 -4.053 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.183 7.814 -5.607 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -5.527 5.906 -5.425 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.863 5.375 -5.165 1.00 0.00 H new ATOM 453 N HIS A 31 -0.783 4.438 -4.518 1.00 0.00 N ATOM 454 CA HIS A 31 -0.142 3.464 -5.396 1.00 0.00 C ATOM 455 C HIS A 31 -0.025 2.108 -4.709 1.00 0.00 C ATOM 456 O HIS A 31 0.555 1.996 -3.628 1.00 0.00 O ATOM 457 CB HIS A 31 1.243 3.957 -5.817 1.00 0.00 C ATOM 458 CG HIS A 31 1.215 5.258 -6.559 1.00 0.00 C ATOM 459 ND1 HIS A 31 1.901 6.378 -6.141 1.00 0.00 N ATOM 460 CD2 HIS A 31 0.581 5.611 -7.702 1.00 0.00 C ATOM 461 CE1 HIS A 31 1.688 7.365 -6.993 1.00 0.00 C ATOM 462 NE2 HIS A 31 0.891 6.926 -7.949 1.00 0.00 N ATOM 0 H HIS A 31 -0.665 4.251 -3.522 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.763 3.349 -6.284 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.866 4.068 -4.929 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.714 3.200 -6.444 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.051 4.977 -8.307 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.097 8.362 -6.920 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.559 7.474 -8.742 1.00 0.00 H new ATOM 470 N ILE A 32 -0.581 1.079 -5.341 1.00 0.00 N ATOM 471 CA ILE A 32 -0.538 -0.270 -4.789 1.00 0.00 C ATOM 472 C ILE A 32 0.554 -1.100 -5.454 1.00 0.00 C ATOM 473 O ILE A 32 0.708 -1.080 -6.676 1.00 0.00 O ATOM 474 CB ILE A 32 -1.889 -0.989 -4.957 1.00 0.00 C ATOM 475 CG1 ILE A 32 -2.930 -0.392 -4.008 1.00 0.00 C ATOM 476 CG2 ILE A 32 -1.729 -2.481 -4.705 1.00 0.00 C ATOM 477 CD1 ILE A 32 -4.275 -0.154 -4.659 1.00 0.00 C ATOM 0 H ILE A 32 -1.066 1.154 -6.235 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.319 -0.171 -3.726 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.235 -0.848 -5.981 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -3.060 -1.061 -3.157 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.553 0.553 -3.616 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -2.692 -2.976 -4.827 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.015 -2.896 -5.417 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.365 -2.642 -3.690 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.963 0.270 -3.928 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -4.158 0.539 -5.492 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -4.674 -1.100 -5.027 1.00 0.00 H new ATOM 489 N PHE A 33 1.309 -1.834 -4.643 1.00 0.00 N ATOM 490 CA PHE A 33 2.386 -2.675 -5.151 1.00 0.00 C ATOM 491 C PHE A 33 2.541 -3.934 -4.305 1.00 0.00 C ATOM 492 O PHE A 33 2.179 -3.953 -3.128 1.00 0.00 O ATOM 493 CB PHE A 33 3.703 -1.896 -5.171 1.00 0.00 C ATOM 494 CG PHE A 33 3.612 -0.582 -5.895 1.00 0.00 C ATOM 495 CD1 PHE A 33 3.556 -0.541 -7.278 1.00 0.00 C ATOM 496 CD2 PHE A 33 3.584 0.612 -5.191 1.00 0.00 C ATOM 497 CE1 PHE A 33 3.472 0.666 -7.947 1.00 0.00 C ATOM 498 CE2 PHE A 33 3.499 1.820 -5.854 1.00 0.00 C ATOM 499 CZ PHE A 33 3.444 1.849 -7.234 1.00 0.00 C ATOM 0 H PHE A 33 1.194 -1.863 -3.630 1.00 0.00 H new ATOM 0 HA PHE A 33 2.131 -2.972 -6.168 1.00 0.00 H new ATOM 0 HB2 PHE A 33 4.024 -1.715 -4.145 1.00 0.00 H new ATOM 0 HB3 PHE A 33 4.471 -2.509 -5.642 1.00 0.00 H new ATOM 0 HD1 PHE A 33 3.578 -1.463 -7.841 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.629 0.597 -4.112 1.00 0.00 H new ATOM 0 HE1 PHE A 33 3.428 0.684 -9.026 1.00 0.00 H new ATOM 0 HE2 PHE A 33 3.475 2.743 -5.293 1.00 0.00 H new ATOM 0 HZ PHE A 33 3.379 2.793 -7.754 1.00 0.00 H new ATOM 509 N HIS A 34 3.079 -4.986 -4.914 1.00 0.00 N ATOM 510 CA HIS A 34 3.281 -6.252 -4.217 1.00 0.00 C ATOM 511 C HIS A 34 3.921 -6.023 -2.850 1.00 0.00 C ATOM 512 O HIS A 34 4.818 -5.191 -2.703 1.00 0.00 O ATOM 513 CB HIS A 34 4.157 -7.185 -5.052 1.00 0.00 C ATOM 514 CG HIS A 34 3.458 -7.745 -6.254 1.00 0.00 C ATOM 515 ND1 HIS A 34 4.095 -7.975 -7.454 1.00 0.00 N ATOM 516 CD2 HIS A 34 2.171 -8.123 -6.433 1.00 0.00 C ATOM 517 CE1 HIS A 34 3.229 -8.469 -8.322 1.00 0.00 C ATOM 518 NE2 HIS A 34 2.054 -8.569 -7.727 1.00 0.00 N ATOM 0 H HIS A 34 3.383 -4.987 -5.888 1.00 0.00 H new ATOM 0 HA HIS A 34 2.306 -6.717 -4.070 1.00 0.00 H new ATOM 0 HB2 HIS A 34 5.044 -6.642 -5.378 1.00 0.00 H new ATOM 0 HB3 HIS A 34 4.499 -8.008 -4.424 1.00 0.00 H new ATOM 0 HD2 HIS A 34 1.383 -8.082 -5.696 1.00 0.00 H new ATOM 0 HE1 HIS A 34 3.445 -8.744 -9.344 1.00 0.00 H new ATOM 0 HE2 HIS A 34 1.199 -8.920 -8.158 1.00 0.00 H new ATOM 526 N THR A 35 3.455 -6.766 -1.851 1.00 0.00 N ATOM 527 CA THR A 35 3.980 -6.643 -0.498 1.00 0.00 C ATOM 528 C THR A 35 5.426 -7.120 -0.423 1.00 0.00 C ATOM 529 O THR A 35 6.141 -6.815 0.531 1.00 0.00 O ATOM 530 CB THR A 35 3.134 -7.447 0.508 1.00 0.00 C ATOM 531 OG1 THR A 35 1.742 -7.301 0.205 1.00 0.00 O ATOM 532 CG2 THR A 35 3.398 -6.981 1.932 1.00 0.00 C ATOM 0 H THR A 35 2.714 -7.460 -1.954 1.00 0.00 H new ATOM 0 HA THR A 35 3.935 -5.586 -0.237 1.00 0.00 H new ATOM 0 HB THR A 35 3.416 -8.497 0.427 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.222 -7.936 0.741 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.790 -7.563 2.624 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.452 -7.120 2.171 1.00 0.00 H new ATOM 0 HG23 THR A 35 3.141 -5.926 2.023 1.00 0.00 H new ATOM 540 N SER A 36 5.849 -7.870 -1.435 1.00 0.00 N ATOM 541 CA SER A 36 7.211 -8.391 -1.482 1.00 0.00 C ATOM 542 C SER A 36 8.117 -7.469 -2.293 1.00 0.00 C ATOM 543 O SER A 36 9.305 -7.332 -1.996 1.00 0.00 O ATOM 544 CB SER A 36 7.220 -9.796 -2.089 1.00 0.00 C ATOM 545 OG SER A 36 7.717 -10.747 -1.164 1.00 0.00 O ATOM 0 H SER A 36 5.269 -8.131 -2.233 1.00 0.00 H new ATOM 0 HA SER A 36 7.591 -8.440 -0.462 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.210 -10.072 -2.391 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.835 -9.803 -2.989 1.00 0.00 H new ATOM 0 HG SER A 36 7.711 -11.637 -1.575 1.00 0.00 H new ATOM 551 N CYS A 37 7.550 -6.840 -3.316 1.00 0.00 N ATOM 552 CA CYS A 37 8.305 -5.931 -4.170 1.00 0.00 C ATOM 553 C CYS A 37 8.567 -4.607 -3.457 1.00 0.00 C ATOM 554 O CYS A 37 9.547 -3.918 -3.745 1.00 0.00 O ATOM 555 CB CYS A 37 7.550 -5.680 -5.475 1.00 0.00 C ATOM 556 SG CYS A 37 7.393 -7.150 -6.540 1.00 0.00 S ATOM 0 H CYS A 37 6.569 -6.943 -3.574 1.00 0.00 H new ATOM 0 HA CYS A 37 9.264 -6.397 -4.397 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.553 -5.308 -5.239 1.00 0.00 H new ATOM 0 HB3 CYS A 37 8.060 -4.894 -6.032 1.00 0.00 H new ATOM 561 N LEU A 38 7.687 -4.259 -2.526 1.00 0.00 N ATOM 562 CA LEU A 38 7.822 -3.017 -1.772 1.00 0.00 C ATOM 563 C LEU A 38 8.913 -3.139 -0.713 1.00 0.00 C ATOM 564 O LEU A 38 9.804 -2.296 -0.626 1.00 0.00 O ATOM 565 CB LEU A 38 6.492 -2.651 -1.110 1.00 0.00 C ATOM 566 CG LEU A 38 5.477 -1.928 -1.997 1.00 0.00 C ATOM 567 CD1 LEU A 38 4.243 -1.548 -1.195 1.00 0.00 C ATOM 568 CD2 LEU A 38 6.105 -0.696 -2.631 1.00 0.00 C ATOM 0 H LEU A 38 6.872 -4.819 -2.274 1.00 0.00 H new ATOM 0 HA LEU A 38 8.103 -2.227 -2.469 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.031 -3.565 -0.736 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.701 -2.022 -0.244 1.00 0.00 H new ATOM 0 HG LEU A 38 5.172 -2.606 -2.794 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.532 -1.035 -1.842 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.781 -2.448 -0.790 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.530 -0.888 -0.376 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.368 -0.194 -3.259 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.440 -0.015 -1.849 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.958 -0.995 -3.241 1.00 0.00 H new ATOM 580 N ARG A 39 8.836 -4.197 0.088 1.00 0.00 N ATOM 581 CA ARG A 39 9.817 -4.431 1.140 1.00 0.00 C ATOM 582 C ARG A 39 11.195 -4.711 0.547 1.00 0.00 C ATOM 583 O ARG A 39 12.219 -4.476 1.189 1.00 0.00 O ATOM 584 CB ARG A 39 9.383 -5.604 2.021 1.00 0.00 C ATOM 585 CG ARG A 39 8.082 -5.355 2.768 1.00 0.00 C ATOM 586 CD ARG A 39 7.956 -6.258 3.985 1.00 0.00 C ATOM 587 NE ARG A 39 6.913 -5.801 4.899 1.00 0.00 N ATOM 588 CZ ARG A 39 6.993 -4.679 5.604 1.00 0.00 C ATOM 589 NH1 ARG A 39 8.062 -3.901 5.499 1.00 0.00 N ATOM 590 NH2 ARG A 39 6.002 -4.332 6.415 1.00 0.00 N ATOM 0 H ARG A 39 8.104 -4.905 0.028 1.00 0.00 H new ATOM 0 HA ARG A 39 9.878 -3.530 1.750 1.00 0.00 H new ATOM 0 HB2 ARG A 39 9.271 -6.492 1.400 1.00 0.00 H new ATOM 0 HB3 ARG A 39 10.172 -5.817 2.743 1.00 0.00 H new ATOM 0 HG2 ARG A 39 8.035 -4.312 3.081 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.239 -5.525 2.099 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.734 -7.275 3.661 1.00 0.00 H new ATOM 0 HD3 ARG A 39 8.910 -6.292 4.511 1.00 0.00 H new ATOM 0 HE ARG A 39 6.077 -6.376 5.001 1.00 0.00 H new ATOM 0 HH11 ARG A 39 8.825 -4.164 4.875 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.121 -3.039 6.042 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.178 -4.927 6.497 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.064 -3.470 6.956 1.00 0.00 H new ATOM 604 N SER A 40 11.212 -5.215 -0.683 1.00 0.00 N ATOM 605 CA SER A 40 12.464 -5.532 -1.362 1.00 0.00 C ATOM 606 C SER A 40 12.959 -4.337 -2.172 1.00 0.00 C ATOM 607 O SER A 40 14.152 -4.213 -2.448 1.00 0.00 O ATOM 608 CB SER A 40 12.279 -6.742 -2.279 1.00 0.00 C ATOM 609 OG SER A 40 11.943 -7.900 -1.534 1.00 0.00 O ATOM 0 H SER A 40 10.374 -5.413 -1.230 1.00 0.00 H new ATOM 0 HA SER A 40 13.210 -5.770 -0.604 1.00 0.00 H new ATOM 0 HB2 SER A 40 11.495 -6.534 -3.007 1.00 0.00 H new ATOM 0 HB3 SER A 40 13.196 -6.920 -2.840 1.00 0.00 H new ATOM 0 HG SER A 40 10.968 -7.997 -1.502 1.00 0.00 H new ATOM 615 N TRP A 41 12.034 -3.461 -2.548 1.00 0.00 N ATOM 616 CA TRP A 41 12.376 -2.277 -3.326 1.00 0.00 C ATOM 617 C TRP A 41 12.987 -1.198 -2.437 1.00 0.00 C ATOM 618 O TRP A 41 13.994 -0.586 -2.791 1.00 0.00 O ATOM 619 CB TRP A 41 11.135 -1.730 -4.033 1.00 0.00 C ATOM 620 CG TRP A 41 11.371 -0.416 -4.716 1.00 0.00 C ATOM 621 CD1 TRP A 41 11.054 0.824 -4.239 1.00 0.00 C ATOM 622 CD2 TRP A 41 11.970 -0.213 -6.000 1.00 0.00 C ATOM 623 NE1 TRP A 41 11.421 1.785 -5.149 1.00 0.00 N ATOM 624 CE2 TRP A 41 11.987 1.175 -6.237 1.00 0.00 C ATOM 625 CE3 TRP A 41 12.498 -1.069 -6.970 1.00 0.00 C ATOM 626 CZ2 TRP A 41 12.507 1.724 -7.406 1.00 0.00 C ATOM 627 CZ3 TRP A 41 13.014 -0.522 -8.130 1.00 0.00 C ATOM 628 CH2 TRP A 41 13.017 0.863 -8.340 1.00 0.00 C ATOM 0 H TRP A 41 11.042 -3.549 -2.327 1.00 0.00 H new ATOM 0 HA TRP A 41 13.114 -2.566 -4.074 1.00 0.00 H new ATOM 0 HB2 TRP A 41 10.795 -2.458 -4.769 1.00 0.00 H new ATOM 0 HB3 TRP A 41 10.332 -1.614 -3.305 1.00 0.00 H new ATOM 0 HD1 TRP A 41 10.584 1.020 -3.287 1.00 0.00 H new ATOM 0 HE1 TRP A 41 11.293 2.790 -5.033 1.00 0.00 H new ATOM 0 HE3 TRP A 41 12.503 -2.138 -6.816 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 12.508 2.791 -7.570 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 13.422 -1.174 -8.888 1.00 0.00 H new ATOM 0 HH2 TRP A 41 13.430 1.259 -9.256 1.00 0.00 H new ATOM 639 N PHE A 42 12.370 -0.972 -1.282 1.00 0.00 N ATOM 640 CA PHE A 42 12.853 0.033 -0.342 1.00 0.00 C ATOM 641 C PHE A 42 14.193 -0.383 0.258 1.00 0.00 C ATOM 642 O PHE A 42 14.910 0.438 0.829 1.00 0.00 O ATOM 643 CB PHE A 42 11.829 0.253 0.773 1.00 0.00 C ATOM 644 CG PHE A 42 10.494 0.728 0.274 1.00 0.00 C ATOM 645 CD1 PHE A 42 9.320 0.238 0.825 1.00 0.00 C ATOM 646 CD2 PHE A 42 10.412 1.662 -0.745 1.00 0.00 C ATOM 647 CE1 PHE A 42 8.090 0.672 0.369 1.00 0.00 C ATOM 648 CE2 PHE A 42 9.184 2.101 -1.205 1.00 0.00 C ATOM 649 CZ PHE A 42 8.022 1.604 -0.648 1.00 0.00 C ATOM 0 H PHE A 42 11.535 -1.471 -0.975 1.00 0.00 H new ATOM 0 HA PHE A 42 12.993 0.967 -0.887 1.00 0.00 H new ATOM 0 HB2 PHE A 42 11.693 -0.680 1.320 1.00 0.00 H new ATOM 0 HB3 PHE A 42 12.224 0.982 1.480 1.00 0.00 H new ATOM 0 HD1 PHE A 42 9.367 -0.491 1.620 1.00 0.00 H new ATOM 0 HD2 PHE A 42 11.318 2.052 -1.186 1.00 0.00 H new ATOM 0 HE1 PHE A 42 7.183 0.283 0.807 1.00 0.00 H new ATOM 0 HE2 PHE A 42 9.134 2.832 -1.999 1.00 0.00 H new ATOM 0 HZ PHE A 42 7.062 1.944 -1.007 1.00 0.00 H new ATOM 659 N GLN A 43 14.523 -1.663 0.124 1.00 0.00 N ATOM 660 CA GLN A 43 15.775 -2.188 0.654 1.00 0.00 C ATOM 661 C GLN A 43 16.972 -1.551 -0.045 1.00 0.00 C ATOM 662 O GLN A 43 18.013 -1.322 0.571 1.00 0.00 O ATOM 663 CB GLN A 43 15.825 -3.709 0.492 1.00 0.00 C ATOM 664 CG GLN A 43 15.004 -4.459 1.527 1.00 0.00 C ATOM 665 CD GLN A 43 15.845 -4.971 2.680 1.00 0.00 C ATOM 666 OE1 GLN A 43 16.925 -4.448 2.956 1.00 0.00 O ATOM 667 NE2 GLN A 43 15.353 -6.000 3.360 1.00 0.00 N ATOM 0 H GLN A 43 13.941 -2.356 -0.347 1.00 0.00 H new ATOM 0 HA GLN A 43 15.823 -1.941 1.715 1.00 0.00 H new ATOM 0 HB2 GLN A 43 15.467 -3.972 -0.503 1.00 0.00 H new ATOM 0 HB3 GLN A 43 16.862 -4.039 0.555 1.00 0.00 H new ATOM 0 HG2 GLN A 43 14.226 -3.801 1.914 1.00 0.00 H new ATOM 0 HG3 GLN A 43 14.502 -5.299 1.047 1.00 0.00 H new ATOM 0 HE21 GLN A 43 14.454 -6.402 3.096 1.00 0.00 H new ATOM 0 HE22 GLN A 43 15.875 -6.388 4.146 1.00 0.00 H new ATOM 676 N ARG A 44 16.817 -1.268 -1.333 1.00 0.00 N ATOM 677 CA ARG A 44 17.884 -0.659 -2.117 1.00 0.00 C ATOM 678 C ARG A 44 17.488 0.740 -2.582 1.00 0.00 C ATOM 679 O ARG A 44 18.328 1.514 -3.039 1.00 0.00 O ATOM 680 CB ARG A 44 18.223 -1.533 -3.325 1.00 0.00 C ATOM 681 CG ARG A 44 18.295 -3.017 -3.001 1.00 0.00 C ATOM 682 CD ARG A 44 19.616 -3.621 -3.451 1.00 0.00 C ATOM 683 NE ARG A 44 20.673 -3.425 -2.463 1.00 0.00 N ATOM 684 CZ ARG A 44 20.687 -4.018 -1.274 1.00 0.00 C ATOM 685 NH1 ARG A 44 19.705 -4.839 -0.928 1.00 0.00 N ATOM 686 NH2 ARG A 44 21.683 -3.788 -0.429 1.00 0.00 N ATOM 0 H ARG A 44 15.961 -1.451 -1.857 1.00 0.00 H new ATOM 0 HA ARG A 44 18.765 -0.576 -1.480 1.00 0.00 H new ATOM 0 HB2 ARG A 44 17.473 -1.375 -4.100 1.00 0.00 H new ATOM 0 HB3 ARG A 44 19.180 -1.213 -3.738 1.00 0.00 H new ATOM 0 HG2 ARG A 44 18.174 -3.163 -1.928 1.00 0.00 H new ATOM 0 HG3 ARG A 44 17.471 -3.538 -3.488 1.00 0.00 H new ATOM 0 HD2 ARG A 44 19.483 -4.687 -3.633 1.00 0.00 H new ATOM 0 HD3 ARG A 44 19.917 -3.171 -4.397 1.00 0.00 H new ATOM 0 HE ARG A 44 21.443 -2.799 -2.698 1.00 0.00 H new ATOM 0 HH11 ARG A 44 18.937 -5.016 -1.575 1.00 0.00 H new ATOM 0 HH12 ARG A 44 19.718 -5.293 -0.015 1.00 0.00 H new ATOM 0 HH21 ARG A 44 22.439 -3.156 -0.692 1.00 0.00 H new ATOM 0 HH22 ARG A 44 21.693 -4.244 0.484 1.00 0.00 H new ATOM 700 N GLN A 45 16.202 1.054 -2.464 1.00 0.00 N ATOM 701 CA GLN A 45 15.695 2.358 -2.874 1.00 0.00 C ATOM 702 C GLN A 45 14.838 2.980 -1.776 1.00 0.00 C ATOM 703 O GLN A 45 14.653 2.388 -0.712 1.00 0.00 O ATOM 704 CB GLN A 45 14.878 2.229 -4.162 1.00 0.00 C ATOM 705 CG GLN A 45 15.732 2.095 -5.412 1.00 0.00 C ATOM 706 CD GLN A 45 16.260 0.688 -5.610 1.00 0.00 C ATOM 707 OE1 GLN A 45 15.549 -0.292 -5.383 1.00 0.00 O ATOM 708 NE2 GLN A 45 17.513 0.579 -6.036 1.00 0.00 N ATOM 0 H GLN A 45 15.493 0.424 -2.088 1.00 0.00 H new ATOM 0 HA GLN A 45 16.549 3.010 -3.056 1.00 0.00 H new ATOM 0 HB2 GLN A 45 14.225 1.360 -4.083 1.00 0.00 H new ATOM 0 HB3 GLN A 45 14.234 3.103 -4.263 1.00 0.00 H new ATOM 0 HG2 GLN A 45 15.143 2.384 -6.282 1.00 0.00 H new ATOM 0 HG3 GLN A 45 16.571 2.788 -5.350 1.00 0.00 H new ATOM 0 HE21 GLN A 45 18.067 1.417 -6.212 1.00 0.00 H new ATOM 0 HE22 GLN A 45 17.922 -0.343 -6.188 1.00 0.00 H new ATOM 717 N GLN A 46 14.320 4.175 -2.040 1.00 0.00 N ATOM 718 CA GLN A 46 13.484 4.875 -1.073 1.00 0.00 C ATOM 719 C GLN A 46 12.523 5.829 -1.774 1.00 0.00 C ATOM 720 O GLN A 46 12.096 6.832 -1.200 1.00 0.00 O ATOM 721 CB GLN A 46 14.354 5.647 -0.080 1.00 0.00 C ATOM 722 CG GLN A 46 13.838 5.599 1.349 1.00 0.00 C ATOM 723 CD GLN A 46 14.764 6.290 2.329 1.00 0.00 C ATOM 724 OE1 GLN A 46 15.493 5.638 3.078 1.00 0.00 O ATOM 725 NE2 GLN A 46 14.743 7.618 2.328 1.00 0.00 N ATOM 0 H GLN A 46 14.465 4.678 -2.915 1.00 0.00 H new ATOM 0 HA GLN A 46 12.899 4.132 -0.531 1.00 0.00 H new ATOM 0 HB2 GLN A 46 15.366 5.242 -0.106 1.00 0.00 H new ATOM 0 HB3 GLN A 46 14.419 6.687 -0.399 1.00 0.00 H new ATOM 0 HG2 GLN A 46 12.855 6.068 1.392 1.00 0.00 H new ATOM 0 HG3 GLN A 46 13.708 4.559 1.649 1.00 0.00 H new ATOM 0 HE21 GLN A 46 14.123 8.118 1.690 1.00 0.00 H new ATOM 0 HE22 GLN A 46 15.347 8.138 2.965 1.00 0.00 H new ATOM 734 N THR A 47 12.185 5.512 -3.020 1.00 0.00 N ATOM 735 CA THR A 47 11.275 6.341 -3.800 1.00 0.00 C ATOM 736 C THR A 47 10.306 5.485 -4.607 1.00 0.00 C ATOM 737 O THR A 47 10.718 4.582 -5.337 1.00 0.00 O ATOM 738 CB THR A 47 12.045 7.269 -4.760 1.00 0.00 C ATOM 739 OG1 THR A 47 13.415 6.862 -4.841 1.00 0.00 O ATOM 740 CG2 THR A 47 11.966 8.715 -4.293 1.00 0.00 C ATOM 0 H THR A 47 12.528 4.686 -3.511 1.00 0.00 H new ATOM 0 HA THR A 47 10.714 6.949 -3.090 1.00 0.00 H new ATOM 0 HB THR A 47 11.587 7.197 -5.746 1.00 0.00 H new ATOM 0 HG1 THR A 47 13.897 7.456 -5.454 1.00 0.00 H new ATOM 0 HG21 THR A 47 12.516 9.352 -4.986 1.00 0.00 H new ATOM 0 HG22 THR A 47 10.923 9.030 -4.261 1.00 0.00 H new ATOM 0 HG23 THR A 47 12.402 8.800 -3.298 1.00 0.00 H new ATOM 748 N CYS A 48 9.016 5.774 -4.473 1.00 0.00 N ATOM 749 CA CYS A 48 7.987 5.031 -5.190 1.00 0.00 C ATOM 750 C CYS A 48 8.451 4.682 -6.602 1.00 0.00 C ATOM 751 O CYS A 48 8.986 5.519 -7.330 1.00 0.00 O ATOM 752 CB CYS A 48 6.692 5.843 -5.253 1.00 0.00 C ATOM 753 SG CYS A 48 5.179 4.829 -5.299 1.00 0.00 S ATOM 0 H CYS A 48 8.658 6.518 -3.874 1.00 0.00 H new ATOM 0 HA CYS A 48 7.800 4.104 -4.648 1.00 0.00 H new ATOM 0 HB2 CYS A 48 6.648 6.503 -4.387 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.717 6.479 -6.138 1.00 0.00 H new ATOM 758 N PRO A 49 8.243 3.419 -6.998 1.00 0.00 N ATOM 759 CA PRO A 49 8.631 2.930 -8.325 1.00 0.00 C ATOM 760 C PRO A 49 7.772 3.524 -9.435 1.00 0.00 C ATOM 761 O PRO A 49 7.924 3.175 -10.607 1.00 0.00 O ATOM 762 CB PRO A 49 8.408 1.419 -8.226 1.00 0.00 C ATOM 763 CG PRO A 49 7.372 1.257 -7.167 1.00 0.00 C ATOM 764 CD PRO A 49 7.610 2.368 -6.182 1.00 0.00 C ATOM 0 HA PRO A 49 9.654 3.207 -8.578 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.070 1.006 -9.176 1.00 0.00 H new ATOM 0 HB3 PRO A 49 9.329 0.899 -7.962 1.00 0.00 H new ATOM 0 HG2 PRO A 49 6.369 1.318 -7.590 1.00 0.00 H new ATOM 0 HG3 PRO A 49 7.456 0.283 -6.685 1.00 0.00 H new ATOM 0 HD2 PRO A 49 6.679 2.714 -5.734 1.00 0.00 H new ATOM 0 HD3 PRO A 49 8.258 2.049 -5.365 1.00 0.00 H new ATOM 772 N THR A 50 6.868 4.425 -9.062 1.00 0.00 N ATOM 773 CA THR A 50 5.984 5.067 -10.026 1.00 0.00 C ATOM 774 C THR A 50 6.024 6.584 -9.883 1.00 0.00 C ATOM 775 O THR A 50 6.161 7.307 -10.870 1.00 0.00 O ATOM 776 CB THR A 50 4.530 4.585 -9.863 1.00 0.00 C ATOM 777 OG1 THR A 50 3.783 4.870 -11.051 1.00 0.00 O ATOM 778 CG2 THR A 50 3.868 5.256 -8.669 1.00 0.00 C ATOM 0 H THR A 50 6.729 4.727 -8.098 1.00 0.00 H new ATOM 0 HA THR A 50 6.342 4.789 -11.017 1.00 0.00 H new ATOM 0 HB THR A 50 4.545 3.508 -9.693 1.00 0.00 H new ATOM 0 HG1 THR A 50 2.860 4.559 -10.940 1.00 0.00 H new ATOM 0 HG21 THR A 50 2.842 4.900 -8.574 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.422 5.013 -7.762 1.00 0.00 H new ATOM 0 HG23 THR A 50 3.865 6.336 -8.814 1.00 0.00 H new ATOM 786 N CYS A 51 5.903 7.061 -8.648 1.00 0.00 N ATOM 787 CA CYS A 51 5.925 8.492 -8.376 1.00 0.00 C ATOM 788 C CYS A 51 7.232 8.897 -7.698 1.00 0.00 C ATOM 789 O CYS A 51 7.483 10.080 -7.469 1.00 0.00 O ATOM 790 CB CYS A 51 4.739 8.883 -7.493 1.00 0.00 C ATOM 791 SG CYS A 51 4.894 8.348 -5.758 1.00 0.00 S ATOM 0 H CYS A 51 5.789 6.476 -7.820 1.00 0.00 H new ATOM 0 HA CYS A 51 5.851 9.018 -9.328 1.00 0.00 H new ATOM 0 HB2 CYS A 51 4.622 9.966 -7.519 1.00 0.00 H new ATOM 0 HB3 CYS A 51 3.830 8.454 -7.914 1.00 0.00 H new ATOM 796 N ARG A 52 8.059 7.906 -7.382 1.00 0.00 N ATOM 797 CA ARG A 52 9.339 8.159 -6.731 1.00 0.00 C ATOM 798 C ARG A 52 9.243 9.354 -5.788 1.00 0.00 C ATOM 799 O ARG A 52 10.010 10.310 -5.901 1.00 0.00 O ATOM 800 CB ARG A 52 10.427 8.407 -7.777 1.00 0.00 C ATOM 801 CG ARG A 52 10.497 7.332 -8.850 1.00 0.00 C ATOM 802 CD ARG A 52 11.492 6.242 -8.481 1.00 0.00 C ATOM 803 NE ARG A 52 12.472 6.015 -9.540 1.00 0.00 N ATOM 804 CZ ARG A 52 13.658 5.453 -9.335 1.00 0.00 C ATOM 805 NH1 ARG A 52 14.010 5.065 -8.117 1.00 0.00 N ATOM 806 NH2 ARG A 52 14.496 5.280 -10.349 1.00 0.00 N ATOM 0 H ARG A 52 7.866 6.921 -7.566 1.00 0.00 H new ATOM 0 HA ARG A 52 9.601 7.277 -6.146 1.00 0.00 H new ATOM 0 HB2 ARG A 52 10.249 9.372 -8.252 1.00 0.00 H new ATOM 0 HB3 ARG A 52 11.393 8.472 -7.276 1.00 0.00 H new ATOM 0 HG2 ARG A 52 9.510 6.892 -8.991 1.00 0.00 H new ATOM 0 HG3 ARG A 52 10.784 7.782 -9.800 1.00 0.00 H new ATOM 0 HD2 ARG A 52 12.009 6.519 -7.562 1.00 0.00 H new ATOM 0 HD3 ARG A 52 10.956 5.315 -8.278 1.00 0.00 H new ATOM 0 HE ARG A 52 12.233 6.304 -10.489 1.00 0.00 H new ATOM 0 HH11 ARG A 52 13.369 5.198 -7.334 1.00 0.00 H new ATOM 0 HH12 ARG A 52 14.921 4.634 -7.963 1.00 0.00 H new ATOM 0 HH21 ARG A 52 14.230 5.579 -11.287 1.00 0.00 H new ATOM 0 HH22 ARG A 52 15.406 4.848 -10.190 1.00 0.00 H new ATOM 820 N MET A 53 8.296 9.292 -4.857 1.00 0.00 N ATOM 821 CA MET A 53 8.100 10.369 -3.894 1.00 0.00 C ATOM 822 C MET A 53 8.550 9.942 -2.501 1.00 0.00 C ATOM 823 O MET A 53 8.473 10.717 -1.548 1.00 0.00 O ATOM 824 CB MET A 53 6.629 10.791 -3.861 1.00 0.00 C ATOM 825 CG MET A 53 6.240 11.729 -4.991 1.00 0.00 C ATOM 826 SD MET A 53 4.468 11.721 -5.322 1.00 0.00 S ATOM 827 CE MET A 53 3.847 10.963 -3.822 1.00 0.00 C ATOM 0 H MET A 53 7.653 8.508 -4.749 1.00 0.00 H new ATOM 0 HA MET A 53 8.707 11.218 -4.208 1.00 0.00 H new ATOM 0 HB2 MET A 53 6.003 9.900 -3.908 1.00 0.00 H new ATOM 0 HB3 MET A 53 6.420 11.277 -2.908 1.00 0.00 H new ATOM 0 HG2 MET A 53 6.554 12.742 -4.741 1.00 0.00 H new ATOM 0 HG3 MET A 53 6.776 11.443 -5.896 1.00 0.00 H new ATOM 0 HE1 MET A 53 2.757 10.969 -3.836 1.00 0.00 H new ATOM 0 HE2 MET A 53 4.204 9.935 -3.759 1.00 0.00 H new ATOM 0 HE3 MET A 53 4.202 11.524 -2.957 1.00 0.00 H new ATOM 837 N ASP A 54 9.020 8.705 -2.391 1.00 0.00 N ATOM 838 CA ASP A 54 9.483 8.174 -1.114 1.00 0.00 C ATOM 839 C ASP A 54 8.320 7.997 -0.144 1.00 0.00 C ATOM 840 O ASP A 54 7.427 8.842 -0.067 1.00 0.00 O ATOM 841 CB ASP A 54 10.535 9.102 -0.503 1.00 0.00 C ATOM 842 CG ASP A 54 11.310 8.440 0.620 1.00 0.00 C ATOM 843 OD1 ASP A 54 10.705 7.646 1.371 1.00 0.00 O ATOM 844 OD2 ASP A 54 12.521 8.715 0.747 1.00 0.00 O ATOM 0 H ASP A 54 9.091 8.051 -3.170 1.00 0.00 H new ATOM 0 HA ASP A 54 9.932 7.198 -1.297 1.00 0.00 H new ATOM 0 HB2 ASP A 54 11.229 9.421 -1.280 1.00 0.00 H new ATOM 0 HB3 ASP A 54 10.047 10.000 -0.124 1.00 0.00 H new ATOM 849 N VAL A 55 8.333 6.892 0.595 1.00 0.00 N ATOM 850 CA VAL A 55 7.280 6.603 1.560 1.00 0.00 C ATOM 851 C VAL A 55 7.864 6.253 2.924 1.00 0.00 C ATOM 852 O VAL A 55 7.375 6.711 3.957 1.00 0.00 O ATOM 853 CB VAL A 55 6.385 5.443 1.083 1.00 0.00 C ATOM 854 CG1 VAL A 55 5.340 5.944 0.098 1.00 0.00 C ATOM 855 CG2 VAL A 55 7.229 4.340 0.463 1.00 0.00 C ATOM 0 H VAL A 55 9.063 6.181 0.543 1.00 0.00 H new ATOM 0 HA VAL A 55 6.676 7.506 1.649 1.00 0.00 H new ATOM 0 HB VAL A 55 5.865 5.029 1.947 1.00 0.00 H new ATOM 0 HG11 VAL A 55 4.718 5.110 -0.228 1.00 0.00 H new ATOM 0 HG12 VAL A 55 4.716 6.696 0.581 1.00 0.00 H new ATOM 0 HG13 VAL A 55 5.837 6.385 -0.766 1.00 0.00 H new ATOM 0 HG21 VAL A 55 6.581 3.529 0.132 1.00 0.00 H new ATOM 0 HG22 VAL A 55 7.778 4.738 -0.391 1.00 0.00 H new ATOM 0 HG23 VAL A 55 7.934 3.962 1.203 1.00 0.00 H new ATOM 865 N LEU A 56 8.913 5.437 2.920 1.00 0.00 N ATOM 866 CA LEU A 56 9.565 5.025 4.158 1.00 0.00 C ATOM 867 C LEU A 56 9.932 6.235 5.010 1.00 0.00 C ATOM 868 O LEU A 56 9.707 7.366 4.578 1.00 0.00 O ATOM 869 CB LEU A 56 10.820 4.206 3.848 1.00 0.00 C ATOM 870 CG LEU A 56 10.742 2.713 4.162 1.00 0.00 C ATOM 871 CD1 LEU A 56 10.059 1.963 3.029 1.00 0.00 C ATOM 872 CD2 LEU A 56 12.133 2.148 4.417 1.00 0.00 C ATOM 0 H LEU A 56 9.330 5.048 2.074 1.00 0.00 H new ATOM 0 HA LEU A 56 8.864 4.408 4.720 1.00 0.00 H new ATOM 0 HB2 LEU A 56 11.053 4.322 2.790 1.00 0.00 H new ATOM 0 HB3 LEU A 56 11.654 4.631 4.407 1.00 0.00 H new ATOM 0 HG LEU A 56 10.147 2.582 5.066 1.00 0.00 H new ATOM 0 HD11 LEU A 56 10.013 0.901 3.271 1.00 0.00 H new ATOM 0 HD12 LEU A 56 9.048 2.349 2.895 1.00 0.00 H new ATOM 0 HD13 LEU A 56 10.625 2.101 2.108 1.00 0.00 H new ATOM 0 HD21 LEU A 56 12.058 1.083 4.639 1.00 0.00 H new ATOM 0 HD22 LEU A 56 12.752 2.291 3.531 1.00 0.00 H new ATOM 0 HD23 LEU A 56 12.586 2.664 5.263 1.00 0.00 H new TER 884 LEU A 56 HETATM 885 ZN ZN A 201 5.789 -6.864 -8.004 1.00 0.00 ZN HETATM 886 ZN ZN A 202 3.523 6.547 -5.169 1.00 0.00 ZN