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 -174:sc= -1.01 (180deg=-1.16) USER MOD Set 1.2: A 20 MET CE :methyl -126:sc= -2.47 (180deg=-8.38!) USER MOD Single : A 1 ALA N :NH3+ -108:sc= 0.0309 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.788 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= -1.16! K(o=-1.2!,f=-2.1) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.246 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -4.43! C(o=-4.4!,f=-5.5!) USER MOD Single : A 35 THR OG1 : rot 160:sc= -2.21 USER MOD Single : A 36 SER OG : rot 180:sc= 0.0177 USER MOD Single : A 40 SER OG : rot -35:sc= 0.0254 USER MOD Single : A 43 GLN : amide:sc= -0.275 K(o=-0.28,f=-2.8!) USER MOD Single : A 45 GLN : amide:sc= -1.39 K(o=-1.4,f=-2.7) USER MOD Single : A 46 GLN : amide:sc= -0.283 K(o=-0.28,f=-1.9!) 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 164:sc=-0.00265 (180deg=-0.243) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.286 -4.236 0.057 1.00 0.00 N ATOM 2 CA ALA A 1 -5.837 -3.216 -0.827 1.00 0.00 C ATOM 3 C ALA A 1 -7.178 -3.655 -1.405 1.00 0.00 C ATOM 4 O ALA A 1 -7.391 -4.838 -1.679 1.00 0.00 O ATOM 5 CB ALA A 1 -4.855 -2.902 -1.947 1.00 0.00 C ATOM 0 H1 ALA A 1 -5.353 -3.914 1.043 1.00 0.00 H new ATOM 0 H2 ALA A 1 -5.823 -5.120 -0.056 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.289 -4.403 -0.185 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.003 -2.313 -0.239 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.279 -2.139 -2.600 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.921 -2.536 -1.520 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.660 -3.806 -2.524 1.00 0.00 H new ATOM 11 N THR A 2 -8.081 -2.697 -1.588 1.00 0.00 N ATOM 12 CA THR A 2 -9.402 -2.987 -2.133 1.00 0.00 C ATOM 13 C THR A 2 -9.361 -3.088 -3.653 1.00 0.00 C ATOM 14 O THR A 2 -8.451 -2.580 -4.309 1.00 0.00 O ATOM 15 CB THR A 2 -10.424 -1.907 -1.728 1.00 0.00 C ATOM 16 OG1 THR A 2 -9.743 -0.723 -1.298 1.00 0.00 O ATOM 17 CG2 THR A 2 -11.329 -2.411 -0.614 1.00 0.00 C ATOM 0 H THR A 2 -7.922 -1.714 -1.367 1.00 0.00 H new ATOM 0 HA THR A 2 -9.712 -3.946 -1.718 1.00 0.00 H new ATOM 0 HB THR A 2 -11.039 -1.675 -2.598 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.400 -0.042 -1.044 1.00 0.00 H new ATOM 0 HG21 THR A 2 -12.042 -1.632 -0.344 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.868 -3.295 -0.955 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.726 -2.668 0.257 1.00 0.00 H new ATOM 25 N PRO A 3 -10.371 -3.756 -4.230 1.00 0.00 N ATOM 26 CA PRO A 3 -10.472 -3.938 -5.681 1.00 0.00 C ATOM 27 C PRO A 3 -10.791 -2.635 -6.407 1.00 0.00 C ATOM 28 O PRO A 3 -10.240 -2.357 -7.471 1.00 0.00 O ATOM 29 CB PRO A 3 -11.626 -4.931 -5.834 1.00 0.00 C ATOM 30 CG PRO A 3 -12.452 -4.744 -4.608 1.00 0.00 C ATOM 31 CD PRO A 3 -11.489 -4.387 -3.511 1.00 0.00 C ATOM 0 HA PRO A 3 -9.534 -4.284 -6.115 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -12.205 -4.730 -6.736 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.260 -5.955 -5.912 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -13.190 -3.955 -4.751 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -13.001 -5.654 -4.365 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -11.938 -3.705 -2.789 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.165 -5.269 -2.958 1.00 0.00 H new ATOM 39 N GLU A 4 -11.684 -1.841 -5.823 1.00 0.00 N ATOM 40 CA GLU A 4 -12.075 -0.567 -6.416 1.00 0.00 C ATOM 41 C GLU A 4 -10.876 0.369 -6.534 1.00 0.00 C ATOM 42 O GLU A 4 -10.798 1.181 -7.456 1.00 0.00 O ATOM 43 CB GLU A 4 -13.172 0.094 -5.580 1.00 0.00 C ATOM 44 CG GLU A 4 -13.815 1.292 -6.259 1.00 0.00 C ATOM 45 CD GLU A 4 -15.159 0.961 -6.879 1.00 0.00 C ATOM 46 OE1 GLU A 4 -15.930 0.204 -6.252 1.00 0.00 O ATOM 47 OE2 GLU A 4 -15.439 1.457 -7.990 1.00 0.00 O ATOM 0 H GLU A 4 -12.149 -2.057 -4.941 1.00 0.00 H new ATOM 0 HA GLU A 4 -12.460 -0.764 -7.417 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -13.943 -0.644 -5.358 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -12.750 0.411 -4.626 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -13.943 2.092 -5.530 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -13.146 1.669 -7.032 1.00 0.00 H new ATOM 54 N GLU A 5 -9.945 0.252 -5.592 1.00 0.00 N ATOM 55 CA GLU A 5 -8.751 1.089 -5.589 1.00 0.00 C ATOM 56 C GLU A 5 -7.671 0.499 -6.491 1.00 0.00 C ATOM 57 O GLU A 5 -6.895 1.228 -7.109 1.00 0.00 O ATOM 58 CB GLU A 5 -8.214 1.244 -4.165 1.00 0.00 C ATOM 59 CG GLU A 5 -9.289 1.566 -3.140 1.00 0.00 C ATOM 60 CD GLU A 5 -9.605 3.047 -3.071 1.00 0.00 C ATOM 61 OE1 GLU A 5 -10.729 3.433 -3.455 1.00 0.00 O ATOM 62 OE2 GLU A 5 -8.728 3.821 -2.634 1.00 0.00 O ATOM 0 H GLU A 5 -9.995 -0.414 -4.821 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.025 2.071 -5.975 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.710 0.322 -3.873 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.464 2.035 -4.153 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -10.197 1.016 -3.387 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -8.964 1.222 -2.158 1.00 0.00 H new ATOM 69 N LEU A 6 -7.625 -0.827 -6.559 1.00 0.00 N ATOM 70 CA LEU A 6 -6.640 -1.517 -7.385 1.00 0.00 C ATOM 71 C LEU A 6 -6.961 -1.355 -8.867 1.00 0.00 C ATOM 72 O LEU A 6 -6.063 -1.173 -9.689 1.00 0.00 O ATOM 73 CB LEU A 6 -6.592 -3.002 -7.021 1.00 0.00 C ATOM 74 CG LEU A 6 -5.582 -3.398 -5.943 1.00 0.00 C ATOM 75 CD1 LEU A 6 -5.871 -4.800 -5.429 1.00 0.00 C ATOM 76 CD2 LEU A 6 -4.162 -3.308 -6.485 1.00 0.00 C ATOM 0 H LEU A 6 -8.258 -1.446 -6.052 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.665 -1.070 -7.194 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.585 -3.306 -6.689 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.370 -3.570 -7.925 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.677 -2.702 -5.110 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.142 -5.064 -4.663 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.874 -4.832 -5.002 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.805 -5.510 -6.253 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.456 -3.593 -5.705 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.054 -3.981 -7.336 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.958 -2.286 -6.803 1.00 0.00 H new ATOM 88 N GLN A 7 -8.246 -1.419 -9.199 1.00 0.00 N ATOM 89 CA GLN A 7 -8.685 -1.277 -10.583 1.00 0.00 C ATOM 90 C GLN A 7 -8.491 0.155 -11.070 1.00 0.00 C ATOM 91 O GLN A 7 -8.408 0.405 -12.273 1.00 0.00 O ATOM 92 CB GLN A 7 -10.154 -1.679 -10.717 1.00 0.00 C ATOM 93 CG GLN A 7 -10.373 -2.900 -11.598 1.00 0.00 C ATOM 94 CD GLN A 7 -11.350 -2.637 -12.727 1.00 0.00 C ATOM 95 OE1 GLN A 7 -11.000 -2.739 -13.903 1.00 0.00 O ATOM 96 NE2 GLN A 7 -12.584 -2.298 -12.374 1.00 0.00 N ATOM 0 H GLN A 7 -9.001 -1.568 -8.530 1.00 0.00 H new ATOM 0 HA GLN A 7 -8.077 -1.938 -11.201 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -10.559 -1.880 -9.725 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -10.716 -0.840 -11.127 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -9.418 -3.218 -12.016 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -10.743 -3.723 -10.987 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -12.830 -2.225 -11.387 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -13.286 -2.110 -13.090 1.00 0.00 H new ATOM 105 N ALA A 8 -8.421 1.091 -10.130 1.00 0.00 N ATOM 106 CA ALA A 8 -8.235 2.498 -10.465 1.00 0.00 C ATOM 107 C ALA A 8 -6.804 2.770 -10.918 1.00 0.00 C ATOM 108 O ALA A 8 -6.472 3.886 -11.317 1.00 0.00 O ATOM 109 CB ALA A 8 -8.590 3.375 -9.274 1.00 0.00 C ATOM 0 H ALA A 8 -8.490 0.901 -9.130 1.00 0.00 H new ATOM 0 HA ALA A 8 -8.902 2.741 -11.292 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -8.447 4.423 -9.538 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -9.631 3.210 -8.998 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.947 3.122 -8.431 1.00 0.00 H new ATOM 115 N MET A 9 -5.962 1.744 -10.851 1.00 0.00 N ATOM 116 CA MET A 9 -4.566 1.874 -11.255 1.00 0.00 C ATOM 117 C MET A 9 -4.098 0.627 -11.999 1.00 0.00 C ATOM 118 O MET A 9 -2.941 0.221 -11.882 1.00 0.00 O ATOM 119 CB MET A 9 -3.680 2.116 -10.032 1.00 0.00 C ATOM 120 CG MET A 9 -3.736 0.993 -9.009 1.00 0.00 C ATOM 121 SD MET A 9 -2.139 0.682 -8.231 1.00 0.00 S ATOM 122 CE MET A 9 -1.342 -0.320 -9.484 1.00 0.00 C ATOM 0 H MET A 9 -6.221 0.814 -10.521 1.00 0.00 H new ATOM 0 HA MET A 9 -4.485 2.728 -11.927 1.00 0.00 H new ATOM 0 HB2 MET A 9 -2.649 2.246 -10.361 1.00 0.00 H new ATOM 0 HB3 MET A 9 -3.982 3.048 -9.554 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.468 1.243 -8.241 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.083 0.081 -9.495 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.386 -0.682 -9.106 1.00 0.00 H new ATOM 0 HE2 MET A 9 -1.980 -1.169 -9.731 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.175 0.280 -10.378 1.00 0.00 H new ATOM 132 N ASP A 10 -5.001 0.026 -12.764 1.00 0.00 N ATOM 133 CA ASP A 10 -4.679 -1.174 -13.527 1.00 0.00 C ATOM 134 C ASP A 10 -4.296 -2.322 -12.599 1.00 0.00 C ATOM 135 O ASP A 10 -3.850 -3.376 -13.051 1.00 0.00 O ATOM 136 CB ASP A 10 -3.540 -0.891 -14.507 1.00 0.00 C ATOM 137 CG ASP A 10 -3.872 0.227 -15.475 1.00 0.00 C ATOM 138 OD1 ASP A 10 -3.632 0.052 -16.689 1.00 0.00 O ATOM 139 OD2 ASP A 10 -4.374 1.275 -15.020 1.00 0.00 O ATOM 0 H ASP A 10 -5.962 0.350 -12.873 1.00 0.00 H new ATOM 0 HA ASP A 10 -5.566 -1.466 -14.089 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.641 -0.629 -13.949 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.314 -1.798 -15.068 1.00 0.00 H new ATOM 144 N ASN A 11 -4.473 -2.110 -11.299 1.00 0.00 N ATOM 145 CA ASN A 11 -4.143 -3.127 -10.307 1.00 0.00 C ATOM 146 C ASN A 11 -2.927 -3.939 -10.743 1.00 0.00 C ATOM 147 O ASN A 11 -2.864 -5.149 -10.525 1.00 0.00 O ATOM 148 CB ASN A 11 -5.338 -4.057 -10.084 1.00 0.00 C ATOM 149 CG ASN A 11 -5.513 -5.054 -11.213 1.00 0.00 C ATOM 150 OD1 ASN A 11 -6.109 -4.743 -12.244 1.00 0.00 O ATOM 151 ND2 ASN A 11 -4.992 -6.261 -11.023 1.00 0.00 N ATOM 0 H ASN A 11 -4.843 -1.244 -10.908 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.903 -2.622 -9.371 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.206 -4.595 -9.145 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.245 -3.461 -9.985 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.078 -6.973 -11.748 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.506 -6.475 -10.152 1.00 0.00 H new ATOM 158 N VAL A 12 -1.961 -3.263 -11.359 1.00 0.00 N ATOM 159 CA VAL A 12 -0.746 -3.920 -11.823 1.00 0.00 C ATOM 160 C VAL A 12 0.485 -3.368 -11.112 1.00 0.00 C ATOM 161 O VAL A 12 0.731 -2.161 -11.122 1.00 0.00 O ATOM 162 CB VAL A 12 -0.564 -3.754 -13.344 1.00 0.00 C ATOM 163 CG1 VAL A 12 0.906 -3.859 -13.720 1.00 0.00 C ATOM 164 CG2 VAL A 12 -1.390 -4.788 -14.094 1.00 0.00 C ATOM 0 H VAL A 12 -1.997 -2.261 -11.548 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.851 -4.980 -11.590 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.917 -2.763 -13.630 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.015 -3.739 -14.798 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.469 -3.078 -13.209 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.289 -4.835 -13.423 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.250 -4.657 -15.167 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.069 -5.789 -13.806 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.444 -4.660 -13.847 1.00 0.00 H new ATOM 174 N CYS A 13 1.255 -4.257 -10.496 1.00 0.00 N ATOM 175 CA CYS A 13 2.461 -3.860 -9.780 1.00 0.00 C ATOM 176 C CYS A 13 3.525 -3.350 -10.746 1.00 0.00 C ATOM 177 O CYS A 13 4.013 -4.094 -11.597 1.00 0.00 O ATOM 178 CB CYS A 13 3.011 -5.037 -8.973 1.00 0.00 C ATOM 179 SG CYS A 13 4.586 -4.687 -8.125 1.00 0.00 S ATOM 0 H CYS A 13 1.065 -5.259 -10.478 1.00 0.00 H new ATOM 0 HA CYS A 13 2.198 -3.052 -9.098 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.269 -5.333 -8.231 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.151 -5.887 -9.640 1.00 0.00 H new ATOM 184 N ILE A 14 3.880 -2.077 -10.609 1.00 0.00 N ATOM 185 CA ILE A 14 4.887 -1.468 -11.469 1.00 0.00 C ATOM 186 C ILE A 14 6.259 -2.089 -11.235 1.00 0.00 C ATOM 187 O ILE A 14 6.966 -2.433 -12.182 1.00 0.00 O ATOM 188 CB ILE A 14 4.978 0.053 -11.240 1.00 0.00 C ATOM 189 CG1 ILE A 14 5.542 0.745 -12.482 1.00 0.00 C ATOM 190 CG2 ILE A 14 5.839 0.353 -10.022 1.00 0.00 C ATOM 191 CD1 ILE A 14 6.861 0.170 -12.948 1.00 0.00 C ATOM 0 H ILE A 14 3.485 -1.447 -9.911 1.00 0.00 H new ATOM 0 HA ILE A 14 4.578 -1.655 -12.497 1.00 0.00 H new ATOM 0 HB ILE A 14 3.975 0.439 -11.057 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.816 0.669 -13.291 1.00 0.00 H new ATOM 0 HG13 ILE A 14 5.672 1.806 -12.269 1.00 0.00 H new ATOM 0 HG21 ILE A 14 5.894 1.431 -9.872 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.398 -0.113 -9.141 1.00 0.00 H new ATOM 0 HG23 ILE A 14 6.842 -0.044 -10.179 1.00 0.00 H new ATOM 0 HD11 ILE A 14 7.201 0.709 -13.832 1.00 0.00 H new ATOM 0 HD12 ILE A 14 7.602 0.270 -12.155 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.732 -0.884 -13.193 1.00 0.00 H new ATOM 203 N ILE A 15 6.628 -2.233 -9.966 1.00 0.00 N ATOM 204 CA ILE A 15 7.915 -2.816 -9.608 1.00 0.00 C ATOM 205 C ILE A 15 8.313 -3.914 -10.587 1.00 0.00 C ATOM 206 O ILE A 15 9.427 -3.920 -11.111 1.00 0.00 O ATOM 207 CB ILE A 15 7.891 -3.399 -8.181 1.00 0.00 C ATOM 208 CG1 ILE A 15 7.557 -2.304 -7.165 1.00 0.00 C ATOM 209 CG2 ILE A 15 9.226 -4.047 -7.851 1.00 0.00 C ATOM 210 CD1 ILE A 15 6.805 -2.813 -5.955 1.00 0.00 C ATOM 0 H ILE A 15 6.054 -1.954 -9.170 1.00 0.00 H new ATOM 0 HA ILE A 15 8.649 -2.011 -9.651 1.00 0.00 H new ATOM 0 HB ILE A 15 7.116 -4.164 -8.130 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.482 -1.831 -6.836 1.00 0.00 H new ATOM 0 HG13 ILE A 15 6.962 -1.534 -7.655 1.00 0.00 H new ATOM 0 HG21 ILE A 15 9.193 -4.454 -6.840 1.00 0.00 H new ATOM 0 HG22 ILE A 15 9.425 -4.851 -8.559 1.00 0.00 H new ATOM 0 HG23 ILE A 15 10.018 -3.301 -7.916 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.602 -1.984 -5.278 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.864 -3.261 -6.273 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.407 -3.562 -5.441 1.00 0.00 H new ATOM 222 N CYS A 16 7.394 -4.843 -10.831 1.00 0.00 N ATOM 223 CA CYS A 16 7.647 -5.947 -11.749 1.00 0.00 C ATOM 224 C CYS A 16 6.745 -5.852 -12.975 1.00 0.00 C ATOM 225 O CYS A 16 6.840 -6.668 -13.894 1.00 0.00 O ATOM 226 CB CYS A 16 7.427 -7.286 -11.042 1.00 0.00 C ATOM 227 SG CYS A 16 5.755 -7.494 -10.349 1.00 0.00 S ATOM 0 H CYS A 16 6.467 -4.853 -10.405 1.00 0.00 H new ATOM 0 HA CYS A 16 8.684 -5.884 -12.078 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.619 -8.094 -11.748 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.157 -7.385 -10.238 1.00 0.00 H new ATOM 232 N ARG A 17 5.871 -4.852 -12.984 1.00 0.00 N ATOM 233 CA ARG A 17 4.951 -4.651 -14.097 1.00 0.00 C ATOM 234 C ARG A 17 4.271 -5.961 -14.484 1.00 0.00 C ATOM 235 O ARG A 17 4.447 -6.457 -15.596 1.00 0.00 O ATOM 236 CB ARG A 17 5.694 -4.073 -15.303 1.00 0.00 C ATOM 237 CG ARG A 17 5.940 -2.577 -15.208 1.00 0.00 C ATOM 238 CD ARG A 17 5.820 -1.904 -16.566 1.00 0.00 C ATOM 239 NE ARG A 17 7.092 -1.342 -17.012 1.00 0.00 N ATOM 240 CZ ARG A 17 7.295 -0.862 -18.235 1.00 0.00 C ATOM 241 NH1 ARG A 17 6.315 -0.877 -19.128 1.00 0.00 N ATOM 242 NH2 ARG A 17 8.480 -0.366 -18.566 1.00 0.00 N ATOM 0 H ARG A 17 5.780 -4.168 -12.233 1.00 0.00 H new ATOM 0 HA ARG A 17 4.184 -3.944 -13.779 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.651 -4.584 -15.408 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.121 -4.282 -16.206 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.224 -2.133 -14.516 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.934 -2.396 -14.798 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.467 -2.628 -17.300 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.072 -1.113 -16.514 1.00 0.00 H new ATOM 0 HE ARG A 17 7.867 -1.316 -16.349 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.402 -1.257 -18.877 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.474 -0.508 -20.066 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.236 -0.353 -17.882 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.635 0.002 -19.505 1.00 0.00 H new ATOM 256 N GLU A 18 3.493 -6.513 -13.558 1.00 0.00 N ATOM 257 CA GLU A 18 2.789 -7.766 -13.803 1.00 0.00 C ATOM 258 C GLU A 18 1.293 -7.608 -13.545 1.00 0.00 C ATOM 259 O GLU A 18 0.543 -7.183 -14.423 1.00 0.00 O ATOM 260 CB GLU A 18 3.356 -8.878 -12.918 1.00 0.00 C ATOM 261 CG GLU A 18 4.719 -9.377 -13.366 1.00 0.00 C ATOM 262 CD GLU A 18 4.699 -9.950 -14.770 1.00 0.00 C ATOM 263 OE1 GLU A 18 3.637 -10.463 -15.185 1.00 0.00 O ATOM 264 OE2 GLU A 18 5.741 -9.886 -15.453 1.00 0.00 O ATOM 0 H GLU A 18 3.335 -6.113 -12.633 1.00 0.00 H new ATOM 0 HA GLU A 18 2.934 -8.036 -14.849 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.431 -8.513 -11.894 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.657 -9.715 -12.908 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.434 -8.556 -13.323 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.068 -10.141 -12.671 1.00 0.00 H new ATOM 271 N GLU A 19 0.868 -7.955 -12.334 1.00 0.00 N ATOM 272 CA GLU A 19 -0.539 -7.854 -11.961 1.00 0.00 C ATOM 273 C GLU A 19 -0.716 -8.029 -10.455 1.00 0.00 C ATOM 274 O GLU A 19 0.096 -8.678 -9.796 1.00 0.00 O ATOM 275 CB GLU A 19 -1.365 -8.902 -12.709 1.00 0.00 C ATOM 276 CG GLU A 19 -2.668 -8.362 -13.273 1.00 0.00 C ATOM 277 CD GLU A 19 -3.022 -8.971 -14.614 1.00 0.00 C ATOM 278 OE1 GLU A 19 -2.578 -8.427 -15.648 1.00 0.00 O ATOM 279 OE2 GLU A 19 -3.740 -9.993 -14.632 1.00 0.00 O ATOM 0 H GLU A 19 1.476 -8.308 -11.595 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.892 -6.860 -12.238 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.767 -9.309 -13.524 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.586 -9.728 -12.033 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.474 -8.558 -12.566 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.592 -7.280 -13.379 1.00 0.00 H new ATOM 286 N MET A 20 -1.782 -7.446 -9.919 1.00 0.00 N ATOM 287 CA MET A 20 -2.067 -7.539 -8.492 1.00 0.00 C ATOM 288 C MET A 20 -3.515 -7.957 -8.252 1.00 0.00 C ATOM 289 O MET A 20 -4.441 -7.173 -8.467 1.00 0.00 O ATOM 290 CB MET A 20 -1.791 -6.199 -7.807 1.00 0.00 C ATOM 291 CG MET A 20 -0.328 -5.990 -7.449 1.00 0.00 C ATOM 292 SD MET A 20 -0.013 -4.366 -6.732 1.00 0.00 S ATOM 293 CE MET A 20 -0.561 -3.297 -8.061 1.00 0.00 C ATOM 0 H MET A 20 -2.463 -6.904 -10.451 1.00 0.00 H new ATOM 0 HA MET A 20 -1.413 -8.299 -8.065 1.00 0.00 H new ATOM 0 HB2 MET A 20 -2.115 -5.391 -8.463 1.00 0.00 H new ATOM 0 HB3 MET A 20 -2.392 -6.133 -6.900 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.017 -6.761 -6.744 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.282 -6.112 -8.344 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.237 -2.602 -8.322 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.815 -3.901 -8.932 1.00 0.00 H new ATOM 0 HE3 MET A 20 -1.439 -2.737 -7.739 1.00 0.00 H new ATOM 303 N VAL A 21 -3.703 -9.194 -7.806 1.00 0.00 N ATOM 304 CA VAL A 21 -5.038 -9.714 -7.537 1.00 0.00 C ATOM 305 C VAL A 21 -5.284 -9.846 -6.038 1.00 0.00 C ATOM 306 O VAL A 21 -6.428 -9.843 -5.581 1.00 0.00 O ATOM 307 CB VAL A 21 -5.251 -11.087 -8.203 1.00 0.00 C ATOM 308 CG1 VAL A 21 -5.629 -10.917 -9.666 1.00 0.00 C ATOM 309 CG2 VAL A 21 -4.003 -11.946 -8.062 1.00 0.00 C ATOM 0 H VAL A 21 -2.948 -9.855 -7.623 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.746 -9.000 -7.958 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.072 -11.594 -7.697 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.775 -11.897 -10.120 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.552 -10.342 -9.739 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.831 -10.390 -10.189 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.171 -12.912 -8.538 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.161 -11.446 -8.542 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.782 -12.096 -7.005 1.00 0.00 H new ATOM 319 N THR A 22 -4.202 -9.961 -5.273 1.00 0.00 N ATOM 320 CA THR A 22 -4.300 -10.094 -3.825 1.00 0.00 C ATOM 321 C THR A 22 -2.924 -10.017 -3.172 1.00 0.00 C ATOM 322 O THR A 22 -1.906 -9.934 -3.857 1.00 0.00 O ATOM 323 CB THR A 22 -4.971 -11.423 -3.427 1.00 0.00 C ATOM 324 OG1 THR A 22 -5.094 -11.502 -2.003 1.00 0.00 O ATOM 325 CG2 THR A 22 -4.168 -12.609 -3.938 1.00 0.00 C ATOM 0 H THR A 22 -3.248 -9.965 -5.633 1.00 0.00 H new ATOM 0 HA THR A 22 -4.914 -9.266 -3.472 1.00 0.00 H new ATOM 0 HB THR A 22 -5.962 -11.454 -3.879 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.523 -12.348 -1.758 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.661 -13.536 -3.645 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.101 -12.562 -5.025 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.166 -12.581 -3.511 1.00 0.00 H new ATOM 333 N GLY A 23 -2.904 -10.045 -1.842 1.00 0.00 N ATOM 334 CA GLY A 23 -1.648 -9.978 -1.119 1.00 0.00 C ATOM 335 C GLY A 23 -0.817 -8.772 -1.510 1.00 0.00 C ATOM 336 O GLY A 23 0.320 -8.911 -1.959 1.00 0.00 O ATOM 0 H GLY A 23 -3.735 -10.113 -1.254 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.850 -9.944 -0.048 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.075 -10.886 -1.307 1.00 0.00 H new ATOM 340 N ALA A 24 -1.388 -7.583 -1.341 1.00 0.00 N ATOM 341 CA ALA A 24 -0.693 -6.347 -1.678 1.00 0.00 C ATOM 342 C ALA A 24 -1.087 -5.219 -0.731 1.00 0.00 C ATOM 343 O ALA A 24 -2.118 -5.288 -0.062 1.00 0.00 O ATOM 344 CB ALA A 24 -0.982 -5.955 -3.120 1.00 0.00 C ATOM 0 H ALA A 24 -2.330 -7.450 -0.973 1.00 0.00 H new ATOM 0 HA ALA A 24 0.378 -6.520 -1.568 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.457 -5.030 -3.358 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.643 -6.747 -3.787 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.054 -5.807 -3.249 1.00 0.00 H new ATOM 350 N LYS A 25 -0.261 -4.180 -0.678 1.00 0.00 N ATOM 351 CA LYS A 25 -0.523 -3.036 0.186 1.00 0.00 C ATOM 352 C LYS A 25 -0.906 -1.809 -0.637 1.00 0.00 C ATOM 353 O LYS A 25 -1.028 -1.883 -1.859 1.00 0.00 O ATOM 354 CB LYS A 25 0.707 -2.725 1.042 1.00 0.00 C ATOM 355 CG LYS A 25 1.420 -3.964 1.555 1.00 0.00 C ATOM 356 CD LYS A 25 0.528 -4.778 2.478 1.00 0.00 C ATOM 357 CE LYS A 25 1.134 -4.907 3.867 1.00 0.00 C ATOM 358 NZ LYS A 25 0.090 -5.077 4.914 1.00 0.00 N ATOM 0 H LYS A 25 0.597 -4.107 -1.224 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.358 -3.289 0.839 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.407 -2.130 0.455 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.403 -2.113 1.891 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.732 -4.581 0.712 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.325 -3.670 2.087 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.451 -4.305 2.550 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.373 -5.770 2.054 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.813 -5.760 3.889 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.728 -4.020 4.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.544 -5.161 5.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.543 -4.252 4.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.461 -5.937 4.718 1.00 0.00 H new ATOM 372 N ARG A 26 -1.092 -0.682 0.042 1.00 0.00 N ATOM 373 CA ARG A 26 -1.461 0.560 -0.626 1.00 0.00 C ATOM 374 C ARG A 26 -0.650 1.732 -0.082 1.00 0.00 C ATOM 375 O ARG A 26 -0.696 2.032 1.112 1.00 0.00 O ATOM 376 CB ARG A 26 -2.956 0.835 -0.448 1.00 0.00 C ATOM 377 CG ARG A 26 -3.408 2.156 -1.049 1.00 0.00 C ATOM 378 CD ARG A 26 -4.922 2.226 -1.166 1.00 0.00 C ATOM 379 NE ARG A 26 -5.568 2.345 0.138 1.00 0.00 N ATOM 380 CZ ARG A 26 -6.878 2.492 0.300 1.00 0.00 C ATOM 381 NH1 ARG A 26 -7.678 2.536 -0.756 1.00 0.00 N ATOM 382 NH2 ARG A 26 -7.389 2.592 1.519 1.00 0.00 N ATOM 0 H ARG A 26 -0.993 -0.603 1.054 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.242 0.451 -1.688 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.523 0.024 -0.906 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.194 0.829 0.616 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -3.051 2.979 -0.430 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -2.960 2.281 -2.035 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.198 3.079 -1.786 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.288 1.332 -1.671 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.980 2.313 0.971 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.288 2.457 -1.695 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.684 2.649 -0.629 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.776 2.556 2.333 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -8.395 2.705 1.643 1.00 0.00 H new ATOM 396 N LEU A 27 0.094 2.391 -0.965 1.00 0.00 N ATOM 397 CA LEU A 27 0.916 3.530 -0.573 1.00 0.00 C ATOM 398 C LEU A 27 0.056 4.768 -0.340 1.00 0.00 C ATOM 399 O LEU A 27 -1.025 4.919 -0.909 1.00 0.00 O ATOM 400 CB LEU A 27 1.966 3.819 -1.647 1.00 0.00 C ATOM 401 CG LEU A 27 2.979 2.705 -1.913 1.00 0.00 C ATOM 402 CD1 LEU A 27 4.025 3.162 -2.917 1.00 0.00 C ATOM 403 CD2 LEU A 27 3.640 2.264 -0.615 1.00 0.00 C ATOM 0 H LEU A 27 0.144 2.156 -1.956 1.00 0.00 H new ATOM 0 HA LEU A 27 1.419 3.279 0.361 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.450 4.043 -2.580 1.00 0.00 H new ATOM 0 HB3 LEU A 27 2.512 4.718 -1.360 1.00 0.00 H new ATOM 0 HG LEU A 27 2.448 1.852 -2.336 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.737 2.356 -3.093 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.537 3.427 -3.855 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.552 4.031 -2.523 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.358 1.471 -0.823 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.156 3.111 -0.164 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.880 1.894 0.073 1.00 0.00 H new ATOM 415 N PRO A 28 0.547 5.678 0.515 1.00 0.00 N ATOM 416 CA PRO A 28 -0.159 6.920 0.841 1.00 0.00 C ATOM 417 C PRO A 28 -0.188 7.894 -0.332 1.00 0.00 C ATOM 418 O PRO A 28 -0.693 9.011 -0.212 1.00 0.00 O ATOM 419 CB PRO A 28 0.660 7.500 1.997 1.00 0.00 C ATOM 420 CG PRO A 28 2.026 6.933 1.817 1.00 0.00 C ATOM 421 CD PRO A 28 1.831 5.563 1.228 1.00 0.00 C ATOM 0 HA PRO A 28 -1.205 6.742 1.089 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.676 8.589 1.963 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.238 7.217 2.962 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.625 7.560 1.157 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.554 6.877 2.769 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.644 5.297 0.552 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.794 4.795 2.001 1.00 0.00 H new ATOM 429 N CYS A 29 0.355 7.465 -1.466 1.00 0.00 N ATOM 430 CA CYS A 29 0.390 8.299 -2.661 1.00 0.00 C ATOM 431 C CYS A 29 -0.602 7.796 -3.705 1.00 0.00 C ATOM 432 O CYS A 29 -0.654 8.307 -4.824 1.00 0.00 O ATOM 433 CB CYS A 29 1.802 8.319 -3.252 1.00 0.00 C ATOM 434 SG CYS A 29 2.595 6.682 -3.339 1.00 0.00 S ATOM 0 H CYS A 29 0.777 6.544 -1.583 1.00 0.00 H new ATOM 0 HA CYS A 29 0.107 9.312 -2.375 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.758 8.743 -4.255 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.426 8.982 -2.652 1.00 0.00 H new ATOM 439 N ASN A 30 -1.389 6.793 -3.331 1.00 0.00 N ATOM 440 CA ASN A 30 -2.381 6.220 -4.233 1.00 0.00 C ATOM 441 C ASN A 30 -1.737 5.211 -5.179 1.00 0.00 C ATOM 442 O ASN A 30 -2.320 4.839 -6.198 1.00 0.00 O ATOM 443 CB ASN A 30 -3.065 7.326 -5.040 1.00 0.00 C ATOM 444 CG ASN A 30 -2.612 7.352 -6.487 1.00 0.00 C ATOM 445 OD1 ASN A 30 -1.432 7.168 -6.783 1.00 0.00 O ATOM 446 ND2 ASN A 30 -3.552 7.584 -7.396 1.00 0.00 N ATOM 0 H ASN A 30 -1.359 6.360 -2.408 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.128 5.703 -3.631 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -4.145 7.184 -5.003 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.855 8.291 -4.579 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -3.308 7.615 -8.386 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -4.518 7.731 -7.104 1.00 0.00 H new ATOM 453 N HIS A 31 -0.532 4.771 -4.835 1.00 0.00 N ATOM 454 CA HIS A 31 0.192 3.804 -5.652 1.00 0.00 C ATOM 455 C HIS A 31 0.319 2.467 -4.926 1.00 0.00 C ATOM 456 O HIS A 31 1.053 2.350 -3.944 1.00 0.00 O ATOM 457 CB HIS A 31 1.580 4.339 -6.005 1.00 0.00 C ATOM 458 CG HIS A 31 1.550 5.509 -6.940 1.00 0.00 C ATOM 459 ND1 HIS A 31 2.080 6.741 -6.619 1.00 0.00 N ATOM 460 CD2 HIS A 31 1.050 5.631 -8.192 1.00 0.00 C ATOM 461 CE1 HIS A 31 1.907 7.570 -7.632 1.00 0.00 C ATOM 462 NE2 HIS A 31 1.285 6.921 -8.600 1.00 0.00 N ATOM 0 H HIS A 31 -0.035 5.069 -3.995 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.373 3.647 -6.571 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.092 4.630 -5.088 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.165 3.538 -6.457 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.558 4.858 -8.764 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.221 8.603 -7.664 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.022 7.314 -9.504 1.00 0.00 H new ATOM 470 N ILE A 32 -0.401 1.463 -5.416 1.00 0.00 N ATOM 471 CA ILE A 32 -0.368 0.136 -4.814 1.00 0.00 C ATOM 472 C ILE A 32 0.639 -0.764 -5.523 1.00 0.00 C ATOM 473 O ILE A 32 0.797 -0.697 -6.742 1.00 0.00 O ATOM 474 CB ILE A 32 -1.754 -0.534 -4.853 1.00 0.00 C ATOM 475 CG1 ILE A 32 -2.695 0.132 -3.846 1.00 0.00 C ATOM 476 CG2 ILE A 32 -1.631 -2.023 -4.564 1.00 0.00 C ATOM 477 CD1 ILE A 32 -4.015 0.561 -4.447 1.00 0.00 C ATOM 0 H ILE A 32 -1.014 1.543 -6.228 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.066 0.268 -3.775 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.173 -0.410 -5.852 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.886 -0.560 -3.026 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.199 1.003 -3.418 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -2.619 -2.482 -4.595 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -0.991 -2.488 -5.314 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.195 -2.167 -3.575 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.632 1.025 -3.677 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -3.834 1.278 -5.248 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -4.532 -0.310 -4.850 1.00 0.00 H new ATOM 489 N PHE A 33 1.317 -1.607 -4.750 1.00 0.00 N ATOM 490 CA PHE A 33 2.308 -2.521 -5.303 1.00 0.00 C ATOM 491 C PHE A 33 2.393 -3.799 -4.473 1.00 0.00 C ATOM 492 O PHE A 33 1.937 -3.841 -3.330 1.00 0.00 O ATOM 493 CB PHE A 33 3.681 -1.846 -5.362 1.00 0.00 C ATOM 494 CG PHE A 33 3.663 -0.515 -6.058 1.00 0.00 C ATOM 495 CD1 PHE A 33 3.746 0.662 -5.332 1.00 0.00 C ATOM 496 CD2 PHE A 33 3.565 -0.440 -7.438 1.00 0.00 C ATOM 497 CE1 PHE A 33 3.731 1.889 -5.970 1.00 0.00 C ATOM 498 CE2 PHE A 33 3.551 0.783 -8.081 1.00 0.00 C ATOM 499 CZ PHE A 33 3.632 1.949 -7.345 1.00 0.00 C ATOM 0 H PHE A 33 1.198 -1.675 -3.739 1.00 0.00 H new ATOM 0 HA PHE A 33 1.997 -2.785 -6.314 1.00 0.00 H new ATOM 0 HB2 PHE A 33 4.055 -1.712 -4.347 1.00 0.00 H new ATOM 0 HB3 PHE A 33 4.380 -2.506 -5.875 1.00 0.00 H new ATOM 0 HD1 PHE A 33 3.823 0.621 -4.256 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.499 -1.348 -8.018 1.00 0.00 H new ATOM 0 HE1 PHE A 33 3.797 2.799 -5.393 1.00 0.00 H new ATOM 0 HE2 PHE A 33 3.477 0.827 -9.158 1.00 0.00 H new ATOM 0 HZ PHE A 33 3.618 2.906 -7.845 1.00 0.00 H new ATOM 509 N HIS A 34 2.981 -4.839 -5.056 1.00 0.00 N ATOM 510 CA HIS A 34 3.126 -6.118 -4.371 1.00 0.00 C ATOM 511 C HIS A 34 3.788 -5.933 -3.010 1.00 0.00 C ATOM 512 O HIS A 34 4.724 -5.146 -2.864 1.00 0.00 O ATOM 513 CB HIS A 34 3.946 -7.087 -5.223 1.00 0.00 C ATOM 514 CG HIS A 34 3.188 -7.653 -6.385 1.00 0.00 C ATOM 515 ND1 HIS A 34 3.755 -7.862 -7.624 1.00 0.00 N ATOM 516 CD2 HIS A 34 1.901 -8.057 -6.489 1.00 0.00 C ATOM 517 CE1 HIS A 34 2.849 -8.368 -8.441 1.00 0.00 C ATOM 518 NE2 HIS A 34 1.715 -8.496 -7.777 1.00 0.00 N ATOM 0 H HIS A 34 3.365 -4.821 -6.001 1.00 0.00 H new ATOM 0 HA HIS A 34 2.131 -6.535 -4.217 1.00 0.00 H new ATOM 0 HB2 HIS A 34 4.832 -6.571 -5.594 1.00 0.00 H new ATOM 0 HB3 HIS A 34 4.294 -7.906 -4.594 1.00 0.00 H new ATOM 0 HD2 HIS A 34 1.158 -8.038 -5.705 1.00 0.00 H new ATOM 0 HE1 HIS A 34 3.009 -8.632 -9.476 1.00 0.00 H new ATOM 0 HE2 HIS A 34 0.843 -8.862 -8.159 1.00 0.00 H new ATOM 526 N THR A 35 3.296 -6.662 -2.013 1.00 0.00 N ATOM 527 CA THR A 35 3.839 -6.578 -0.663 1.00 0.00 C ATOM 528 C THR A 35 5.240 -7.175 -0.595 1.00 0.00 C ATOM 529 O THR A 35 5.990 -6.916 0.346 1.00 0.00 O ATOM 530 CB THR A 35 2.934 -7.301 0.353 1.00 0.00 C ATOM 531 OG1 THR A 35 1.602 -6.783 0.278 1.00 0.00 O ATOM 532 CG2 THR A 35 3.469 -7.136 1.767 1.00 0.00 C ATOM 0 H THR A 35 2.522 -7.318 -2.116 1.00 0.00 H new ATOM 0 HA THR A 35 3.886 -5.520 -0.407 1.00 0.00 H new ATOM 0 HB THR A 35 2.924 -8.363 0.107 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.977 -7.430 0.667 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.814 -7.655 2.467 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.472 -7.558 1.828 1.00 0.00 H new ATOM 0 HG23 THR A 35 3.505 -6.077 2.021 1.00 0.00 H new ATOM 540 N SER A 36 5.586 -7.976 -1.598 1.00 0.00 N ATOM 541 CA SER A 36 6.897 -8.612 -1.650 1.00 0.00 C ATOM 542 C SER A 36 7.869 -7.786 -2.486 1.00 0.00 C ATOM 543 O SER A 36 9.086 -7.875 -2.314 1.00 0.00 O ATOM 544 CB SER A 36 6.780 -10.023 -2.231 1.00 0.00 C ATOM 545 OG SER A 36 6.401 -10.955 -1.232 1.00 0.00 O ATOM 0 H SER A 36 4.977 -8.200 -2.385 1.00 0.00 H new ATOM 0 HA SER A 36 7.283 -8.676 -0.633 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.045 -10.029 -3.036 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.733 -10.320 -2.668 1.00 0.00 H new ATOM 0 HG SER A 36 6.331 -11.849 -1.628 1.00 0.00 H new ATOM 551 N CYS A 37 7.325 -6.981 -3.392 1.00 0.00 N ATOM 552 CA CYS A 37 8.143 -6.138 -4.256 1.00 0.00 C ATOM 553 C CYS A 37 8.538 -4.848 -3.543 1.00 0.00 C ATOM 554 O CYS A 37 9.618 -4.305 -3.773 1.00 0.00 O ATOM 555 CB CYS A 37 7.387 -5.809 -5.546 1.00 0.00 C ATOM 556 SG CYS A 37 7.138 -7.239 -6.646 1.00 0.00 S ATOM 0 H CYS A 37 6.321 -6.894 -3.547 1.00 0.00 H new ATOM 0 HA CYS A 37 9.051 -6.688 -4.504 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.415 -5.389 -5.288 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.934 -5.038 -6.088 1.00 0.00 H new ATOM 561 N LEU A 38 7.656 -4.365 -2.675 1.00 0.00 N ATOM 562 CA LEU A 38 7.912 -3.140 -1.927 1.00 0.00 C ATOM 563 C LEU A 38 8.982 -3.364 -0.863 1.00 0.00 C ATOM 564 O LEU A 38 9.827 -2.501 -0.627 1.00 0.00 O ATOM 565 CB LEU A 38 6.622 -2.641 -1.271 1.00 0.00 C ATOM 566 CG LEU A 38 5.671 -1.853 -2.173 1.00 0.00 C ATOM 567 CD1 LEU A 38 4.459 -1.380 -1.387 1.00 0.00 C ATOM 568 CD2 LEU A 38 6.392 -0.674 -2.807 1.00 0.00 C ATOM 0 H LEU A 38 6.758 -4.803 -2.472 1.00 0.00 H new ATOM 0 HA LEU A 38 8.273 -2.386 -2.626 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.084 -3.502 -0.873 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.890 -2.012 -0.422 1.00 0.00 H new ATOM 0 HG LEU A 38 5.326 -2.513 -2.969 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.794 -0.821 -2.045 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.929 -2.242 -0.982 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.784 -0.737 -0.569 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.700 -0.125 -3.445 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.766 -0.013 -2.025 1.00 0.00 H new ATOM 0 HD23 LEU A 38 7.227 -1.037 -3.406 1.00 0.00 H new ATOM 580 N ARG A 39 8.942 -4.531 -0.227 1.00 0.00 N ATOM 581 CA ARG A 39 9.909 -4.870 0.810 1.00 0.00 C ATOM 582 C ARG A 39 11.325 -4.896 0.244 1.00 0.00 C ATOM 583 O ARG A 39 12.239 -4.290 0.804 1.00 0.00 O ATOM 584 CB ARG A 39 9.570 -6.228 1.428 1.00 0.00 C ATOM 585 CG ARG A 39 9.408 -7.340 0.405 1.00 0.00 C ATOM 586 CD ARG A 39 8.964 -8.639 1.060 1.00 0.00 C ATOM 587 NE ARG A 39 9.189 -9.792 0.194 1.00 0.00 N ATOM 588 CZ ARG A 39 10.388 -10.312 -0.041 1.00 0.00 C ATOM 589 NH1 ARG A 39 11.466 -9.784 0.522 1.00 0.00 N ATOM 590 NH2 ARG A 39 10.512 -11.364 -0.841 1.00 0.00 N ATOM 0 H ARG A 39 8.250 -5.257 -0.412 1.00 0.00 H new ATOM 0 HA ARG A 39 9.859 -4.104 1.584 1.00 0.00 H new ATOM 0 HB2 ARG A 39 10.356 -6.504 2.131 1.00 0.00 H new ATOM 0 HB3 ARG A 39 8.648 -6.136 2.002 1.00 0.00 H new ATOM 0 HG2 ARG A 39 8.677 -7.041 -0.346 1.00 0.00 H new ATOM 0 HG3 ARG A 39 10.353 -7.498 -0.115 1.00 0.00 H new ATOM 0 HD2 ARG A 39 9.506 -8.777 1.996 1.00 0.00 H new ATOM 0 HD3 ARG A 39 7.905 -8.575 1.311 1.00 0.00 H new ATOM 0 HE ARG A 39 8.381 -10.222 -0.256 1.00 0.00 H new ATOM 0 HH11 ARG A 39 11.376 -8.976 1.138 1.00 0.00 H new ATOM 0 HH12 ARG A 39 12.386 -10.186 0.339 1.00 0.00 H new ATOM 0 HH21 ARG A 39 9.686 -11.774 -1.276 1.00 0.00 H new ATOM 0 HH22 ARG A 39 11.434 -11.762 -1.021 1.00 0.00 H new ATOM 604 N SER A 40 11.500 -5.601 -0.868 1.00 0.00 N ATOM 605 CA SER A 40 12.806 -5.710 -1.507 1.00 0.00 C ATOM 606 C SER A 40 13.131 -4.447 -2.299 1.00 0.00 C ATOM 607 O SER A 40 14.289 -4.185 -2.625 1.00 0.00 O ATOM 608 CB SER A 40 12.846 -6.928 -2.433 1.00 0.00 C ATOM 609 OG SER A 40 14.163 -7.179 -2.889 1.00 0.00 O ATOM 0 H SER A 40 10.753 -6.106 -1.346 1.00 0.00 H new ATOM 0 HA SER A 40 13.555 -5.832 -0.725 1.00 0.00 H new ATOM 0 HB2 SER A 40 12.468 -7.803 -1.904 1.00 0.00 H new ATOM 0 HB3 SER A 40 12.188 -6.762 -3.286 1.00 0.00 H new ATOM 0 HG SER A 40 14.635 -6.329 -3.009 1.00 0.00 H new ATOM 615 N TRP A 41 12.100 -3.665 -2.603 1.00 0.00 N ATOM 616 CA TRP A 41 12.275 -2.429 -3.356 1.00 0.00 C ATOM 617 C TRP A 41 12.725 -1.294 -2.442 1.00 0.00 C ATOM 618 O TRP A 41 13.570 -0.481 -2.817 1.00 0.00 O ATOM 619 CB TRP A 41 10.970 -2.047 -4.059 1.00 0.00 C ATOM 620 CG TRP A 41 11.007 -0.682 -4.677 1.00 0.00 C ATOM 621 CD1 TRP A 41 10.505 0.472 -4.146 1.00 0.00 C ATOM 622 CD2 TRP A 41 11.573 -0.331 -5.945 1.00 0.00 C ATOM 623 NE1 TRP A 41 10.726 1.519 -5.007 1.00 0.00 N ATOM 624 CE2 TRP A 41 11.379 1.054 -6.117 1.00 0.00 C ATOM 625 CE3 TRP A 41 12.226 -1.050 -6.949 1.00 0.00 C ATOM 626 CZ2 TRP A 41 11.815 1.730 -7.254 1.00 0.00 C ATOM 627 CZ3 TRP A 41 12.658 -0.378 -8.077 1.00 0.00 C ATOM 628 CH2 TRP A 41 12.452 1.001 -8.221 1.00 0.00 C ATOM 0 H TRP A 41 11.135 -3.866 -2.339 1.00 0.00 H new ATOM 0 HA TRP A 41 13.049 -2.596 -4.106 1.00 0.00 H new ATOM 0 HB2 TRP A 41 10.754 -2.783 -4.833 1.00 0.00 H new ATOM 0 HB3 TRP A 41 10.152 -2.091 -3.340 1.00 0.00 H new ATOM 0 HD1 TRP A 41 10.008 0.550 -3.190 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.448 2.487 -4.846 1.00 0.00 H new ATOM 0 HE3 TRP A 41 12.390 -2.112 -6.846 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 11.656 2.792 -7.368 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 13.162 -0.924 -8.860 1.00 0.00 H new ATOM 0 HH2 TRP A 41 12.803 1.498 -9.113 1.00 0.00 H new ATOM 639 N PHE A 42 12.156 -1.246 -1.242 1.00 0.00 N ATOM 640 CA PHE A 42 12.500 -0.209 -0.275 1.00 0.00 C ATOM 641 C PHE A 42 13.902 -0.431 0.285 1.00 0.00 C ATOM 642 O PHE A 42 14.453 0.434 0.965 1.00 0.00 O ATOM 643 CB PHE A 42 11.480 -0.188 0.866 1.00 0.00 C ATOM 644 CG PHE A 42 10.147 0.379 0.467 1.00 0.00 C ATOM 645 CD1 PHE A 42 10.069 1.557 -0.257 1.00 0.00 C ATOM 646 CD2 PHE A 42 8.972 -0.266 0.819 1.00 0.00 C ATOM 647 CE1 PHE A 42 8.845 2.083 -0.625 1.00 0.00 C ATOM 648 CE2 PHE A 42 7.745 0.254 0.453 1.00 0.00 C ATOM 649 CZ PHE A 42 7.681 1.430 -0.269 1.00 0.00 C ATOM 0 H PHE A 42 11.456 -1.912 -0.916 1.00 0.00 H new ATOM 0 HA PHE A 42 12.481 0.752 -0.788 1.00 0.00 H new ATOM 0 HB2 PHE A 42 11.338 -1.204 1.235 1.00 0.00 H new ATOM 0 HB3 PHE A 42 11.883 0.398 1.692 1.00 0.00 H new ATOM 0 HD1 PHE A 42 10.976 2.071 -0.538 1.00 0.00 H new ATOM 0 HD2 PHE A 42 9.016 -1.185 1.385 1.00 0.00 H new ATOM 0 HE1 PHE A 42 8.799 3.002 -1.190 1.00 0.00 H new ATOM 0 HE2 PHE A 42 6.836 -0.259 0.731 1.00 0.00 H new ATOM 0 HZ PHE A 42 6.723 1.838 -0.555 1.00 0.00 H new ATOM 659 N GLN A 43 14.471 -1.597 -0.005 1.00 0.00 N ATOM 660 CA GLN A 43 15.807 -1.933 0.471 1.00 0.00 C ATOM 661 C GLN A 43 16.860 -1.054 -0.197 1.00 0.00 C ATOM 662 O GLN A 43 17.850 -0.673 0.428 1.00 0.00 O ATOM 663 CB GLN A 43 16.112 -3.407 0.200 1.00 0.00 C ATOM 664 CG GLN A 43 15.513 -4.351 1.230 1.00 0.00 C ATOM 665 CD GLN A 43 16.447 -5.491 1.590 1.00 0.00 C ATOM 666 OE1 GLN A 43 17.591 -5.537 1.139 1.00 0.00 O ATOM 667 NE2 GLN A 43 15.961 -6.418 2.407 1.00 0.00 N ATOM 0 H GLN A 43 14.028 -2.324 -0.567 1.00 0.00 H new ATOM 0 HA GLN A 43 15.838 -1.754 1.546 1.00 0.00 H new ATOM 0 HB2 GLN A 43 15.734 -3.672 -0.787 1.00 0.00 H new ATOM 0 HB3 GLN A 43 17.193 -3.547 0.176 1.00 0.00 H new ATOM 0 HG2 GLN A 43 15.266 -3.790 2.131 1.00 0.00 H new ATOM 0 HG3 GLN A 43 14.579 -4.760 0.843 1.00 0.00 H new ATOM 0 HE21 GLN A 43 15.006 -6.339 2.757 1.00 0.00 H new ATOM 0 HE22 GLN A 43 16.543 -7.209 2.685 1.00 0.00 H new ATOM 676 N ARG A 44 16.638 -0.735 -1.468 1.00 0.00 N ATOM 677 CA ARG A 44 17.568 0.099 -2.219 1.00 0.00 C ATOM 678 C ARG A 44 16.848 1.286 -2.848 1.00 0.00 C ATOM 679 O ARG A 44 17.482 2.211 -3.355 1.00 0.00 O ATOM 680 CB ARG A 44 18.261 -0.726 -3.307 1.00 0.00 C ATOM 681 CG ARG A 44 18.865 -2.024 -2.796 1.00 0.00 C ATOM 682 CD ARG A 44 18.944 -3.072 -3.894 1.00 0.00 C ATOM 683 NE ARG A 44 17.620 -3.499 -4.340 1.00 0.00 N ATOM 684 CZ ARG A 44 17.397 -4.111 -5.497 1.00 0.00 C ATOM 685 NH1 ARG A 44 18.405 -4.368 -6.321 1.00 0.00 N ATOM 686 NH2 ARG A 44 16.164 -4.470 -5.833 1.00 0.00 N ATOM 0 H ARG A 44 15.823 -1.041 -1.999 1.00 0.00 H new ATOM 0 HA ARG A 44 18.319 0.478 -1.525 1.00 0.00 H new ATOM 0 HB2 ARG A 44 17.540 -0.955 -4.092 1.00 0.00 H new ATOM 0 HB3 ARG A 44 19.047 -0.124 -3.762 1.00 0.00 H new ATOM 0 HG2 ARG A 44 19.863 -1.832 -2.403 1.00 0.00 H new ATOM 0 HG3 ARG A 44 18.265 -2.405 -1.970 1.00 0.00 H new ATOM 0 HD2 ARG A 44 19.499 -2.668 -4.741 1.00 0.00 H new ATOM 0 HD3 ARG A 44 19.500 -3.936 -3.531 1.00 0.00 H new ATOM 0 HE ARG A 44 16.824 -3.317 -3.729 1.00 0.00 H new ATOM 0 HH11 ARG A 44 19.354 -4.095 -6.066 1.00 0.00 H new ATOM 0 HH12 ARG A 44 18.231 -4.838 -7.209 1.00 0.00 H new ATOM 0 HH21 ARG A 44 15.386 -4.276 -5.202 1.00 0.00 H new ATOM 0 HH22 ARG A 44 15.994 -4.940 -6.722 1.00 0.00 H new ATOM 700 N GLN A 45 15.520 1.254 -2.812 1.00 0.00 N ATOM 701 CA GLN A 45 14.713 2.327 -3.380 1.00 0.00 C ATOM 702 C GLN A 45 13.630 2.769 -2.402 1.00 0.00 C ATOM 703 O GLN A 45 12.523 2.231 -2.403 1.00 0.00 O ATOM 704 CB GLN A 45 14.077 1.874 -4.695 1.00 0.00 C ATOM 705 CG GLN A 45 15.019 1.949 -5.885 1.00 0.00 C ATOM 706 CD GLN A 45 16.090 0.877 -5.849 1.00 0.00 C ATOM 707 OE1 GLN A 45 15.801 -0.298 -5.615 1.00 0.00 O ATOM 708 NE2 GLN A 45 17.335 1.275 -6.081 1.00 0.00 N ATOM 0 H GLN A 45 14.980 0.496 -2.395 1.00 0.00 H new ATOM 0 HA GLN A 45 15.368 3.176 -3.576 1.00 0.00 H new ATOM 0 HB2 GLN A 45 13.726 0.848 -4.584 1.00 0.00 H new ATOM 0 HB3 GLN A 45 13.201 2.491 -4.896 1.00 0.00 H new ATOM 0 HG2 GLN A 45 14.444 1.852 -6.806 1.00 0.00 H new ATOM 0 HG3 GLN A 45 15.493 2.930 -5.907 1.00 0.00 H new ATOM 0 HE21 GLN A 45 17.529 2.258 -6.270 1.00 0.00 H new ATOM 0 HE22 GLN A 45 18.097 0.598 -6.070 1.00 0.00 H new ATOM 717 N GLN A 46 13.956 3.753 -1.570 1.00 0.00 N ATOM 718 CA GLN A 46 13.010 4.267 -0.586 1.00 0.00 C ATOM 719 C GLN A 46 12.007 5.213 -1.238 1.00 0.00 C ATOM 720 O GLN A 46 11.242 5.892 -0.553 1.00 0.00 O ATOM 721 CB GLN A 46 13.753 4.989 0.539 1.00 0.00 C ATOM 722 CG GLN A 46 14.046 6.449 0.236 1.00 0.00 C ATOM 723 CD GLN A 46 15.437 6.868 0.671 1.00 0.00 C ATOM 724 OE1 GLN A 46 16.352 6.048 0.737 1.00 0.00 O ATOM 725 NE2 GLN A 46 15.602 8.151 0.970 1.00 0.00 N ATOM 0 H GLN A 46 14.868 4.210 -1.558 1.00 0.00 H new ATOM 0 HA GLN A 46 12.465 3.421 -0.167 1.00 0.00 H new ATOM 0 HB2 GLN A 46 13.161 4.928 1.452 1.00 0.00 H new ATOM 0 HB3 GLN A 46 14.692 4.471 0.733 1.00 0.00 H new ATOM 0 HG2 GLN A 46 13.936 6.623 -0.834 1.00 0.00 H new ATOM 0 HG3 GLN A 46 13.308 7.075 0.738 1.00 0.00 H new ATOM 0 HE21 GLN A 46 14.815 8.796 0.901 1.00 0.00 H new ATOM 0 HE22 GLN A 46 16.516 8.492 1.269 1.00 0.00 H new ATOM 734 N THR A 47 12.017 5.254 -2.567 1.00 0.00 N ATOM 735 CA THR A 47 11.109 6.118 -3.311 1.00 0.00 C ATOM 736 C THR A 47 10.190 5.303 -4.213 1.00 0.00 C ATOM 737 O THR A 47 10.610 4.314 -4.814 1.00 0.00 O ATOM 738 CB THR A 47 11.882 7.136 -4.171 1.00 0.00 C ATOM 739 OG1 THR A 47 13.291 6.937 -4.018 1.00 0.00 O ATOM 740 CG2 THR A 47 11.521 8.561 -3.777 1.00 0.00 C ATOM 0 H THR A 47 12.644 4.699 -3.150 1.00 0.00 H new ATOM 0 HA THR A 47 10.509 6.655 -2.576 1.00 0.00 H new ATOM 0 HB THR A 47 11.605 6.982 -5.214 1.00 0.00 H new ATOM 0 HG1 THR A 47 13.775 7.587 -4.569 1.00 0.00 H new ATOM 0 HG21 THR A 47 12.079 9.262 -4.397 1.00 0.00 H new ATOM 0 HG22 THR A 47 10.452 8.719 -3.922 1.00 0.00 H new ATOM 0 HG23 THR A 47 11.773 8.724 -2.729 1.00 0.00 H new ATOM 748 N CYS A 48 8.932 5.723 -4.304 1.00 0.00 N ATOM 749 CA CYS A 48 7.952 5.033 -5.134 1.00 0.00 C ATOM 750 C CYS A 48 8.561 4.631 -6.474 1.00 0.00 C ATOM 751 O CYS A 48 9.266 5.406 -7.121 1.00 0.00 O ATOM 752 CB CYS A 48 6.729 5.923 -5.363 1.00 0.00 C ATOM 753 SG CYS A 48 5.150 5.016 -5.418 1.00 0.00 S ATOM 0 H CYS A 48 8.567 6.539 -3.812 1.00 0.00 H new ATOM 0 HA CYS A 48 7.641 4.129 -4.610 1.00 0.00 H new ATOM 0 HB2 CYS A 48 6.681 6.667 -4.568 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.857 6.465 -6.300 1.00 0.00 H new ATOM 758 N PRO A 49 8.282 3.392 -6.903 1.00 0.00 N ATOM 759 CA PRO A 49 8.791 2.858 -8.170 1.00 0.00 C ATOM 760 C PRO A 49 8.147 3.527 -9.380 1.00 0.00 C ATOM 761 O PRO A 49 8.421 3.160 -10.524 1.00 0.00 O ATOM 762 CB PRO A 49 8.410 1.378 -8.111 1.00 0.00 C ATOM 763 CG PRO A 49 7.234 1.325 -7.198 1.00 0.00 C ATOM 764 CD PRO A 49 7.449 2.414 -6.182 1.00 0.00 C ATOM 0 HA PRO A 49 9.861 3.031 -8.285 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.161 0.994 -9.100 1.00 0.00 H new ATOM 0 HB3 PRO A 49 9.233 0.772 -7.732 1.00 0.00 H new ATOM 0 HG2 PRO A 49 6.306 1.482 -7.748 1.00 0.00 H new ATOM 0 HG3 PRO A 49 7.158 0.351 -6.716 1.00 0.00 H new ATOM 0 HD2 PRO A 49 6.506 2.852 -5.856 1.00 0.00 H new ATOM 0 HD3 PRO A 49 7.951 2.038 -5.290 1.00 0.00 H new ATOM 772 N THR A 50 7.291 4.510 -9.121 1.00 0.00 N ATOM 773 CA THR A 50 6.608 5.228 -10.189 1.00 0.00 C ATOM 774 C THR A 50 6.613 6.731 -9.931 1.00 0.00 C ATOM 775 O THR A 50 6.921 7.523 -10.822 1.00 0.00 O ATOM 776 CB THR A 50 5.151 4.751 -10.345 1.00 0.00 C ATOM 777 OG1 THR A 50 4.700 4.984 -11.684 1.00 0.00 O ATOM 778 CG2 THR A 50 4.238 5.472 -9.365 1.00 0.00 C ATOM 0 H THR A 50 7.054 4.827 -8.181 1.00 0.00 H new ATOM 0 HA THR A 50 7.152 5.017 -11.110 1.00 0.00 H new ATOM 0 HB THR A 50 5.117 3.683 -10.131 1.00 0.00 H new ATOM 0 HG1 THR A 50 3.774 4.677 -11.775 1.00 0.00 H new ATOM 0 HG21 THR A 50 3.215 5.119 -9.494 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.566 5.270 -8.346 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.278 6.545 -9.553 1.00 0.00 H new ATOM 786 N CYS A 51 6.271 7.118 -8.707 1.00 0.00 N ATOM 787 CA CYS A 51 6.236 8.526 -8.331 1.00 0.00 C ATOM 788 C CYS A 51 7.464 8.899 -7.506 1.00 0.00 C ATOM 789 O CYS A 51 7.637 10.055 -7.118 1.00 0.00 O ATOM 790 CB CYS A 51 4.964 8.834 -7.540 1.00 0.00 C ATOM 791 SG CYS A 51 5.120 8.559 -5.746 1.00 0.00 S ATOM 0 H CYS A 51 6.014 6.475 -7.958 1.00 0.00 H new ATOM 0 HA CYS A 51 6.239 9.120 -9.245 1.00 0.00 H new ATOM 0 HB2 CYS A 51 4.683 9.873 -7.715 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.152 8.215 -7.922 1.00 0.00 H new ATOM 796 N ARG A 52 8.315 7.913 -7.243 1.00 0.00 N ATOM 797 CA ARG A 52 9.527 8.137 -6.463 1.00 0.00 C ATOM 798 C ARG A 52 9.296 9.201 -5.395 1.00 0.00 C ATOM 799 O ARG A 52 9.906 10.270 -5.427 1.00 0.00 O ATOM 800 CB ARG A 52 10.677 8.558 -7.379 1.00 0.00 C ATOM 801 CG ARG A 52 10.734 7.780 -8.683 1.00 0.00 C ATOM 802 CD ARG A 52 12.066 7.064 -8.846 1.00 0.00 C ATOM 803 NE ARG A 52 11.981 5.959 -9.798 1.00 0.00 N ATOM 804 CZ ARG A 52 13.002 5.161 -10.091 1.00 0.00 C ATOM 805 NH1 ARG A 52 14.178 5.344 -9.509 1.00 0.00 N ATOM 806 NH2 ARG A 52 12.845 4.177 -10.968 1.00 0.00 N ATOM 0 H ARG A 52 8.188 6.951 -7.558 1.00 0.00 H new ATOM 0 HA ARG A 52 9.790 7.202 -5.968 1.00 0.00 H new ATOM 0 HB2 ARG A 52 10.581 9.620 -7.604 1.00 0.00 H new ATOM 0 HB3 ARG A 52 11.620 8.429 -6.847 1.00 0.00 H new ATOM 0 HG2 ARG A 52 9.923 7.052 -8.710 1.00 0.00 H new ATOM 0 HG3 ARG A 52 10.580 8.460 -9.521 1.00 0.00 H new ATOM 0 HD2 ARG A 52 12.821 7.775 -9.182 1.00 0.00 H new ATOM 0 HD3 ARG A 52 12.394 6.684 -7.878 1.00 0.00 H new ATOM 0 HE ARG A 52 11.089 5.791 -10.263 1.00 0.00 H new ATOM 0 HH11 ARG A 52 14.301 6.099 -8.834 1.00 0.00 H new ATOM 0 HH12 ARG A 52 14.960 4.730 -9.736 1.00 0.00 H new ATOM 0 HH21 ARG A 52 11.940 4.034 -11.417 1.00 0.00 H new ATOM 0 HH22 ARG A 52 13.629 3.564 -11.193 1.00 0.00 H new ATOM 820 N MET A 53 8.412 8.901 -4.449 1.00 0.00 N ATOM 821 CA MET A 53 8.102 9.832 -3.370 1.00 0.00 C ATOM 822 C MET A 53 8.409 9.211 -2.011 1.00 0.00 C ATOM 823 O MET A 53 7.801 8.212 -1.624 1.00 0.00 O ATOM 824 CB MET A 53 6.632 10.249 -3.434 1.00 0.00 C ATOM 825 CG MET A 53 6.232 11.236 -2.349 1.00 0.00 C ATOM 826 SD MET A 53 5.095 12.501 -2.947 1.00 0.00 S ATOM 827 CE MET A 53 3.520 11.686 -2.696 1.00 0.00 C ATOM 0 H MET A 53 7.898 8.021 -4.408 1.00 0.00 H new ATOM 0 HA MET A 53 8.728 10.716 -3.495 1.00 0.00 H new ATOM 0 HB2 MET A 53 6.431 10.693 -4.409 1.00 0.00 H new ATOM 0 HB3 MET A 53 6.007 9.360 -3.353 1.00 0.00 H new ATOM 0 HG2 MET A 53 5.767 10.695 -1.525 1.00 0.00 H new ATOM 0 HG3 MET A 53 7.127 11.715 -1.951 1.00 0.00 H new ATOM 0 HE1 MET A 53 2.718 12.422 -2.745 1.00 0.00 H new ATOM 0 HE2 MET A 53 3.371 10.935 -3.472 1.00 0.00 H new ATOM 0 HE3 MET A 53 3.511 11.204 -1.718 1.00 0.00 H new ATOM 837 N ASP A 54 9.352 9.808 -1.292 1.00 0.00 N ATOM 838 CA ASP A 54 9.738 9.312 0.025 1.00 0.00 C ATOM 839 C ASP A 54 8.525 8.782 0.783 1.00 0.00 C ATOM 840 O ASP A 54 7.566 9.514 1.032 1.00 0.00 O ATOM 841 CB ASP A 54 10.415 10.421 0.832 1.00 0.00 C ATOM 842 CG ASP A 54 10.676 10.014 2.269 1.00 0.00 C ATOM 843 OD1 ASP A 54 10.957 10.906 3.098 1.00 0.00 O ATOM 844 OD2 ASP A 54 10.597 8.804 2.566 1.00 0.00 O ATOM 0 H ASP A 54 9.864 10.636 -1.598 1.00 0.00 H new ATOM 0 HA ASP A 54 10.443 8.492 -0.114 1.00 0.00 H new ATOM 0 HB2 ASP A 54 11.358 10.689 0.356 1.00 0.00 H new ATOM 0 HB3 ASP A 54 9.787 11.312 0.818 1.00 0.00 H new ATOM 849 N VAL A 55 8.573 7.504 1.147 1.00 0.00 N ATOM 850 CA VAL A 55 7.479 6.875 1.876 1.00 0.00 C ATOM 851 C VAL A 55 7.986 6.172 3.129 1.00 0.00 C ATOM 852 O VAL A 55 7.445 6.355 4.220 1.00 0.00 O ATOM 853 CB VAL A 55 6.729 5.857 0.996 1.00 0.00 C ATOM 854 CG1 VAL A 55 5.877 6.571 -0.041 1.00 0.00 C ATOM 855 CG2 VAL A 55 7.712 4.907 0.327 1.00 0.00 C ATOM 0 H VAL A 55 9.359 6.884 0.948 1.00 0.00 H new ATOM 0 HA VAL A 55 6.792 7.671 2.163 1.00 0.00 H new ATOM 0 HB VAL A 55 6.067 5.271 1.633 1.00 0.00 H new ATOM 0 HG11 VAL A 55 5.355 5.835 -0.653 1.00 0.00 H new ATOM 0 HG12 VAL A 55 5.148 7.207 0.462 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.516 7.184 -0.677 1.00 0.00 H new ATOM 0 HG21 VAL A 55 7.166 4.194 -0.291 1.00 0.00 H new ATOM 0 HG22 VAL A 55 8.400 5.476 -0.298 1.00 0.00 H new ATOM 0 HG23 VAL A 55 8.275 4.369 1.090 1.00 0.00 H new ATOM 865 N LEU A 56 9.029 5.365 2.966 1.00 0.00 N ATOM 866 CA LEU A 56 9.611 4.632 4.085 1.00 0.00 C ATOM 867 C LEU A 56 8.530 4.176 5.060 1.00 0.00 C ATOM 868 O LEU A 56 8.364 2.972 5.254 1.00 0.00 O ATOM 869 CB LEU A 56 10.635 5.504 4.814 1.00 0.00 C ATOM 870 CG LEU A 56 12.026 4.897 4.998 1.00 0.00 C ATOM 871 CD1 LEU A 56 12.916 5.833 5.801 1.00 0.00 C ATOM 872 CD2 LEU A 56 11.929 3.538 5.675 1.00 0.00 C ATOM 0 H LEU A 56 9.489 5.202 2.070 1.00 0.00 H new ATOM 0 HA LEU A 56 10.111 3.749 3.687 1.00 0.00 H new ATOM 0 HB2 LEU A 56 10.739 6.441 4.267 1.00 0.00 H new ATOM 0 HB3 LEU A 56 10.236 5.752 5.798 1.00 0.00 H new ATOM 0 HG LEU A 56 12.474 4.759 4.014 1.00 0.00 H new ATOM 0 HD11 LEU A 56 13.902 5.384 5.921 1.00 0.00 H new ATOM 0 HD12 LEU A 56 13.012 6.783 5.276 1.00 0.00 H new ATOM 0 HD13 LEU A 56 12.473 6.004 6.782 1.00 0.00 H new ATOM 0 HD21 LEU A 56 12.928 3.121 5.798 1.00 0.00 H new ATOM 0 HD22 LEU A 56 11.460 3.651 6.653 1.00 0.00 H new ATOM 0 HD23 LEU A 56 11.329 2.867 5.060 1.00 0.00 H new TER 884 LEU A 56 HETATM 885 ZN ZN A 201 5.546 -6.876 -8.107 1.00 0.00 ZN HETATM 886 ZN ZN A 202 3.588 6.746 -5.464 1.00 0.00 ZN