USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 279 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 28 HIS HE2 : A 28 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 17 TYR OH : rot 180:sc= 0.0214 USER MOD Set 1.2: A 19 SER OG : rot 124:sc= 1.05 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.595 X(o=-0.59,f=-0.32) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.0085) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -157:sc= -0.0531 (180deg=-0.352) USER MOD Single : A 31 GLN : amide:sc= -2.43 X(o=-2.4,f=-2!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.0228 X(o=-0.023,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.603 -31.366 -9.275 1.00 0.00 N ATOM 2 CA GLY A 1 -6.312 -29.948 -9.170 1.00 0.00 C ATOM 3 C GLY A 1 -6.142 -29.496 -7.733 1.00 0.00 C ATOM 4 O GLY A 1 -7.114 -29.412 -6.983 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.710 -31.625 -10.276 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.823 -31.912 -8.858 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.485 -31.578 -8.766 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.403 -29.725 -9.728 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.118 -29.379 -9.634 1.00 0.00 H new ATOM 8 N SER A 2 -4.903 -29.206 -7.349 1.00 0.00 N ATOM 9 CA SER A 2 -4.608 -28.765 -5.990 1.00 0.00 C ATOM 10 C SER A 2 -4.855 -27.267 -5.839 1.00 0.00 C ATOM 11 O SER A 2 -4.027 -26.448 -6.237 1.00 0.00 O ATOM 12 CB SER A 2 -3.158 -29.094 -5.629 1.00 0.00 C ATOM 13 OG SER A 2 -2.964 -30.493 -5.523 1.00 0.00 O ATOM 0 H SER A 2 -4.088 -29.268 -7.959 1.00 0.00 H new ATOM 0 HA SER A 2 -5.274 -29.295 -5.309 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.490 -28.688 -6.388 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.897 -28.615 -4.685 1.00 0.00 H new ATOM 0 HG SER A 2 -2.029 -30.677 -5.293 1.00 0.00 H new ATOM 19 N SER A 3 -6.000 -26.918 -5.262 1.00 0.00 N ATOM 20 CA SER A 3 -6.359 -25.519 -5.061 1.00 0.00 C ATOM 21 C SER A 3 -6.983 -25.311 -3.685 1.00 0.00 C ATOM 22 O SER A 3 -7.669 -26.188 -3.162 1.00 0.00 O ATOM 23 CB SER A 3 -7.331 -25.059 -6.149 1.00 0.00 C ATOM 24 OG SER A 3 -7.375 -23.645 -6.229 1.00 0.00 O ATOM 0 H SER A 3 -6.695 -27.584 -4.925 1.00 0.00 H new ATOM 0 HA SER A 3 -5.448 -24.923 -5.122 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.027 -25.471 -7.111 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.328 -25.446 -5.937 1.00 0.00 H new ATOM 0 HG SER A 3 -8.002 -23.377 -6.933 1.00 0.00 H new ATOM 30 N GLY A 4 -6.739 -24.140 -3.102 1.00 0.00 N ATOM 31 CA GLY A 4 -7.284 -23.836 -1.792 1.00 0.00 C ATOM 32 C GLY A 4 -6.549 -22.700 -1.108 1.00 0.00 C ATOM 33 O GLY A 4 -6.231 -22.783 0.078 1.00 0.00 O ATOM 0 H GLY A 4 -6.174 -23.397 -3.514 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.338 -23.575 -1.892 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.234 -24.727 -1.165 1.00 0.00 H new ATOM 37 N SER A 5 -6.277 -21.637 -1.858 1.00 0.00 N ATOM 38 CA SER A 5 -5.570 -20.482 -1.318 1.00 0.00 C ATOM 39 C SER A 5 -6.290 -19.186 -1.681 1.00 0.00 C ATOM 40 O SER A 5 -5.661 -18.200 -2.063 1.00 0.00 O ATOM 41 CB SER A 5 -4.134 -20.445 -1.845 1.00 0.00 C ATOM 42 OG SER A 5 -3.279 -21.251 -1.052 1.00 0.00 O ATOM 0 H SER A 5 -6.535 -21.552 -2.841 1.00 0.00 H new ATOM 0 HA SER A 5 -5.549 -20.574 -0.232 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.113 -20.794 -2.878 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.771 -19.417 -1.848 1.00 0.00 H new ATOM 0 HG SER A 5 -2.368 -21.212 -1.410 1.00 0.00 H new ATOM 48 N SER A 6 -7.613 -19.198 -1.557 1.00 0.00 N ATOM 49 CA SER A 6 -8.421 -18.026 -1.875 1.00 0.00 C ATOM 50 C SER A 6 -7.838 -16.773 -1.228 1.00 0.00 C ATOM 51 O SER A 6 -7.036 -16.856 -0.299 1.00 0.00 O ATOM 52 CB SER A 6 -9.863 -18.232 -1.407 1.00 0.00 C ATOM 53 OG SER A 6 -10.494 -19.267 -2.141 1.00 0.00 O ATOM 0 H SER A 6 -8.148 -20.006 -1.239 1.00 0.00 H new ATOM 0 HA SER A 6 -8.414 -17.892 -2.957 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.873 -18.477 -0.345 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.423 -17.304 -1.525 1.00 0.00 H new ATOM 0 HG SER A 6 -11.414 -19.380 -1.822 1.00 0.00 H new ATOM 59 N GLY A 7 -8.249 -15.611 -1.727 1.00 0.00 N ATOM 60 CA GLY A 7 -7.758 -14.357 -1.187 1.00 0.00 C ATOM 61 C GLY A 7 -8.495 -13.157 -1.748 1.00 0.00 C ATOM 62 O GLY A 7 -9.304 -12.537 -1.056 1.00 0.00 O ATOM 0 H GLY A 7 -8.913 -15.516 -2.495 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.860 -14.367 -0.102 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.695 -14.262 -1.407 1.00 0.00 H new ATOM 66 N HIS A 8 -8.214 -12.826 -3.004 1.00 0.00 N ATOM 67 CA HIS A 8 -8.856 -11.690 -3.657 1.00 0.00 C ATOM 68 C HIS A 8 -8.530 -10.389 -2.930 1.00 0.00 C ATOM 69 O HIS A 8 -9.411 -9.565 -2.684 1.00 0.00 O ATOM 70 CB HIS A 8 -10.370 -11.893 -3.709 1.00 0.00 C ATOM 71 CG HIS A 8 -10.805 -12.905 -4.724 1.00 0.00 C ATOM 72 ND1 HIS A 8 -11.571 -14.008 -4.407 1.00 0.00 N ATOM 73 CD2 HIS A 8 -10.578 -12.976 -6.056 1.00 0.00 C ATOM 74 CE1 HIS A 8 -11.795 -14.714 -5.501 1.00 0.00 C ATOM 75 NE2 HIS A 8 -11.203 -14.109 -6.516 1.00 0.00 N ATOM 0 H HIS A 8 -7.547 -13.328 -3.590 1.00 0.00 H new ATOM 0 HA HIS A 8 -8.471 -11.623 -4.674 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -10.720 -12.204 -2.725 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -10.849 -10.939 -3.931 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -10.011 -12.273 -6.647 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -12.365 -15.630 -5.556 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -11.209 -14.431 -7.484 1.00 0.00 H new ATOM 83 N LEU A 9 -7.259 -10.212 -2.587 1.00 0.00 N ATOM 84 CA LEU A 9 -6.816 -9.011 -1.886 1.00 0.00 C ATOM 85 C LEU A 9 -5.768 -8.260 -2.702 1.00 0.00 C ATOM 86 O LEU A 9 -5.171 -8.814 -3.625 1.00 0.00 O ATOM 87 CB LEU A 9 -6.244 -9.379 -0.516 1.00 0.00 C ATOM 88 CG LEU A 9 -7.242 -9.404 0.643 1.00 0.00 C ATOM 89 CD1 LEU A 9 -7.818 -8.017 0.882 1.00 0.00 C ATOM 90 CD2 LEU A 9 -8.354 -10.405 0.366 1.00 0.00 C ATOM 0 H LEU A 9 -6.517 -10.884 -2.783 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.679 -8.360 -1.750 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.780 -10.362 -0.591 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.453 -8.670 -0.273 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.715 -9.716 1.545 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.526 -8.055 1.710 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.012 -7.325 1.125 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.330 -7.676 -0.018 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.055 -10.410 1.201 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.878 -10.123 -0.547 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.926 -11.400 0.246 1.00 0.00 H new ATOM 102 N TYR A 10 -5.549 -6.997 -2.354 1.00 0.00 N ATOM 103 CA TYR A 10 -4.574 -6.169 -3.054 1.00 0.00 C ATOM 104 C TYR A 10 -3.260 -6.105 -2.282 1.00 0.00 C ATOM 105 O TYR A 10 -3.235 -5.748 -1.104 1.00 0.00 O ATOM 106 CB TYR A 10 -5.126 -4.758 -3.260 1.00 0.00 C ATOM 107 CG TYR A 10 -6.310 -4.702 -4.199 1.00 0.00 C ATOM 108 CD1 TYR A 10 -6.129 -4.615 -5.574 1.00 0.00 C ATOM 109 CD2 TYR A 10 -7.611 -4.738 -3.711 1.00 0.00 C ATOM 110 CE1 TYR A 10 -7.207 -4.563 -6.435 1.00 0.00 C ATOM 111 CE2 TYR A 10 -8.696 -4.688 -4.565 1.00 0.00 C ATOM 112 CZ TYR A 10 -8.489 -4.600 -5.926 1.00 0.00 C ATOM 113 OH TYR A 10 -9.566 -4.550 -6.781 1.00 0.00 O ATOM 0 H TYR A 10 -6.034 -6.524 -1.591 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.382 -6.622 -4.026 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.419 -4.347 -2.294 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.333 -4.120 -3.650 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -5.127 -4.588 -5.976 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.777 -4.806 -2.646 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -7.048 -4.494 -7.501 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -9.700 -4.718 -4.169 1.00 0.00 H new ATOM 0 HH TYR A 10 -10.397 -4.587 -6.263 1.00 0.00 H new ATOM 123 N TYR A 11 -2.169 -6.453 -2.955 1.00 0.00 N ATOM 124 CA TYR A 11 -0.850 -6.438 -2.333 1.00 0.00 C ATOM 125 C TYR A 11 -0.155 -5.100 -2.564 1.00 0.00 C ATOM 126 O TYR A 11 -0.364 -4.446 -3.587 1.00 0.00 O ATOM 127 CB TYR A 11 0.011 -7.575 -2.886 1.00 0.00 C ATOM 128 CG TYR A 11 -0.758 -8.854 -3.127 1.00 0.00 C ATOM 129 CD1 TYR A 11 -0.989 -9.754 -2.094 1.00 0.00 C ATOM 130 CD2 TYR A 11 -1.253 -9.163 -4.388 1.00 0.00 C ATOM 131 CE1 TYR A 11 -1.690 -10.924 -2.310 1.00 0.00 C ATOM 132 CE2 TYR A 11 -1.957 -10.330 -4.613 1.00 0.00 C ATOM 133 CZ TYR A 11 -2.172 -11.208 -3.571 1.00 0.00 C ATOM 134 OH TYR A 11 -2.872 -12.372 -3.790 1.00 0.00 O ATOM 0 H TYR A 11 -2.172 -6.749 -3.931 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.980 -6.579 -1.260 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.466 -7.253 -3.822 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.824 -7.776 -2.189 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.614 -9.535 -1.105 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.084 -8.479 -5.206 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.860 -11.613 -1.496 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.337 -10.554 -5.599 1.00 0.00 H new ATOM 0 HH TYR A 11 -3.142 -12.419 -4.731 1.00 0.00 H new ATOM 144 N CYS A 12 0.675 -4.698 -1.607 1.00 0.00 N ATOM 145 CA CYS A 12 1.403 -3.439 -1.703 1.00 0.00 C ATOM 146 C CYS A 12 2.598 -3.572 -2.643 1.00 0.00 C ATOM 147 O CYS A 12 3.331 -4.559 -2.595 1.00 0.00 O ATOM 148 CB CYS A 12 1.875 -2.991 -0.319 1.00 0.00 C ATOM 149 SG CYS A 12 3.112 -1.654 -0.351 1.00 0.00 S ATOM 0 H CYS A 12 0.860 -5.227 -0.755 1.00 0.00 H new ATOM 0 HA CYS A 12 0.726 -2.687 -2.109 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.012 -2.659 0.257 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.297 -3.849 0.204 1.00 0.00 H new ATOM 154 N SER A 13 2.787 -2.570 -3.496 1.00 0.00 N ATOM 155 CA SER A 13 3.891 -2.576 -4.449 1.00 0.00 C ATOM 156 C SER A 13 5.232 -2.663 -3.727 1.00 0.00 C ATOM 157 O SER A 13 6.123 -3.405 -4.139 1.00 0.00 O ATOM 158 CB SER A 13 3.848 -1.319 -5.319 1.00 0.00 C ATOM 159 OG SER A 13 5.019 -1.204 -6.108 1.00 0.00 O ATOM 0 H SER A 13 2.190 -1.744 -3.547 1.00 0.00 H new ATOM 0 HA SER A 13 3.784 -3.454 -5.086 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.972 -1.351 -5.966 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.745 -0.438 -4.686 1.00 0.00 H new ATOM 0 HG SER A 13 4.966 -0.393 -6.656 1.00 0.00 H new ATOM 165 N GLN A 14 5.366 -1.899 -2.647 1.00 0.00 N ATOM 166 CA GLN A 14 6.598 -1.889 -1.868 1.00 0.00 C ATOM 167 C GLN A 14 6.813 -3.229 -1.172 1.00 0.00 C ATOM 168 O GLN A 14 7.730 -3.978 -1.513 1.00 0.00 O ATOM 169 CB GLN A 14 6.562 -0.764 -0.832 1.00 0.00 C ATOM 170 CG GLN A 14 7.071 0.567 -1.362 1.00 0.00 C ATOM 171 CD GLN A 14 6.588 0.858 -2.769 1.00 0.00 C ATOM 172 OE1 GLN A 14 7.309 0.639 -3.743 1.00 0.00 O ATOM 173 NE2 GLN A 14 5.361 1.354 -2.884 1.00 0.00 N ATOM 0 H GLN A 14 4.637 -1.280 -2.292 1.00 0.00 H new ATOM 0 HA GLN A 14 7.429 -1.718 -2.552 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.538 -0.638 -0.480 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.162 -1.056 0.030 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.745 1.367 -0.697 1.00 0.00 H new ATOM 0 HG3 GLN A 14 8.161 0.566 -1.349 1.00 0.00 H new ATOM 0 HE21 GLN A 14 4.798 1.520 -2.050 1.00 0.00 H new ATOM 0 HE22 GLN A 14 4.982 1.569 -3.806 1.00 0.00 H new ATOM 182 N CYS A 15 5.963 -3.526 -0.195 1.00 0.00 N ATOM 183 CA CYS A 15 6.060 -4.776 0.550 1.00 0.00 C ATOM 184 C CYS A 15 4.885 -5.694 0.227 1.00 0.00 C ATOM 185 O CYS A 15 3.892 -5.266 -0.361 1.00 0.00 O ATOM 186 CB CYS A 15 6.104 -4.495 2.053 1.00 0.00 C ATOM 187 SG CYS A 15 4.617 -3.664 2.698 1.00 0.00 S ATOM 0 H CYS A 15 5.199 -2.918 0.100 1.00 0.00 H new ATOM 0 HA CYS A 15 6.982 -5.277 0.253 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.240 -5.437 2.584 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.976 -3.878 2.271 1.00 0.00 H new ATOM 192 N HIS A 16 5.006 -6.960 0.615 1.00 0.00 N ATOM 193 CA HIS A 16 3.954 -7.939 0.368 1.00 0.00 C ATOM 194 C HIS A 16 2.841 -7.814 1.404 1.00 0.00 C ATOM 195 O HIS A 16 2.426 -8.804 2.006 1.00 0.00 O ATOM 196 CB HIS A 16 4.531 -9.355 0.391 1.00 0.00 C ATOM 197 CG HIS A 16 5.362 -9.683 -0.811 1.00 0.00 C ATOM 198 ND1 HIS A 16 5.006 -10.644 -1.734 1.00 0.00 N ATOM 199 CD2 HIS A 16 6.539 -9.169 -1.241 1.00 0.00 C ATOM 200 CE1 HIS A 16 5.928 -10.708 -2.677 1.00 0.00 C ATOM 201 NE2 HIS A 16 6.869 -9.823 -2.402 1.00 0.00 N ATOM 0 H HIS A 16 5.822 -7.331 1.102 1.00 0.00 H new ATOM 0 HA HIS A 16 3.532 -7.742 -0.618 1.00 0.00 H new ATOM 0 HB2 HIS A 16 5.140 -9.476 1.287 1.00 0.00 H new ATOM 0 HB3 HIS A 16 3.712 -10.071 0.463 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.111 -8.390 -0.760 1.00 0.00 H new ATOM 0 HE1 HIS A 16 5.915 -11.372 -3.529 1.00 0.00 H new ATOM 0 HE2 HIS A 16 7.705 -9.653 -2.961 1.00 0.00 H new ATOM 209 N TYR A 17 2.363 -6.592 1.606 1.00 0.00 N ATOM 210 CA TYR A 17 1.300 -6.337 2.571 1.00 0.00 C ATOM 211 C TYR A 17 -0.026 -6.072 1.865 1.00 0.00 C ATOM 212 O TYR A 17 -0.177 -5.076 1.157 1.00 0.00 O ATOM 213 CB TYR A 17 1.664 -5.146 3.460 1.00 0.00 C ATOM 214 CG TYR A 17 0.587 -4.783 4.457 1.00 0.00 C ATOM 215 CD1 TYR A 17 -0.476 -3.966 4.095 1.00 0.00 C ATOM 216 CD2 TYR A 17 0.633 -5.259 5.762 1.00 0.00 C ATOM 217 CE1 TYR A 17 -1.462 -3.631 5.003 1.00 0.00 C ATOM 218 CE2 TYR A 17 -0.349 -4.930 6.677 1.00 0.00 C ATOM 219 CZ TYR A 17 -1.394 -4.116 6.293 1.00 0.00 C ATOM 220 OH TYR A 17 -2.374 -3.786 7.200 1.00 0.00 O ATOM 0 H TYR A 17 2.695 -5.762 1.115 1.00 0.00 H new ATOM 0 HA TYR A 17 1.188 -7.225 3.192 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.584 -5.373 3.998 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.869 -4.281 2.829 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.533 -3.586 3.086 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.450 -5.897 6.066 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.281 -2.993 4.705 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -0.298 -5.308 7.687 1.00 0.00 H new ATOM 0 HH TYR A 17 -2.178 -4.210 8.062 1.00 0.00 H new ATOM 230 N SER A 18 -0.985 -6.971 2.063 1.00 0.00 N ATOM 231 CA SER A 18 -2.298 -6.837 1.443 1.00 0.00 C ATOM 232 C SER A 18 -3.399 -6.823 2.499 1.00 0.00 C ATOM 233 O SER A 18 -3.402 -7.642 3.419 1.00 0.00 O ATOM 234 CB SER A 18 -2.537 -7.981 0.455 1.00 0.00 C ATOM 235 OG SER A 18 -2.799 -9.196 1.136 1.00 0.00 O ATOM 0 H SER A 18 -0.877 -7.800 2.648 1.00 0.00 H new ATOM 0 HA SER A 18 -2.324 -5.890 0.905 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.378 -7.736 -0.194 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.664 -8.101 -0.186 1.00 0.00 H new ATOM 0 HG SER A 18 -2.950 -9.911 0.483 1.00 0.00 H new ATOM 241 N SER A 19 -4.332 -5.887 2.360 1.00 0.00 N ATOM 242 CA SER A 19 -5.436 -5.763 3.304 1.00 0.00 C ATOM 243 C SER A 19 -6.724 -5.374 2.585 1.00 0.00 C ATOM 244 O SER A 19 -6.692 -4.731 1.534 1.00 0.00 O ATOM 245 CB SER A 19 -5.104 -4.724 4.377 1.00 0.00 C ATOM 246 OG SER A 19 -4.295 -5.284 5.396 1.00 0.00 O ATOM 0 H SER A 19 -4.345 -5.204 1.603 1.00 0.00 H new ATOM 0 HA SER A 19 -5.584 -6.732 3.781 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.588 -3.879 3.922 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.026 -4.338 4.811 1.00 0.00 H new ATOM 0 HG SER A 19 -3.470 -4.762 5.483 1.00 0.00 H new ATOM 252 N ILE A 20 -7.857 -5.767 3.158 1.00 0.00 N ATOM 253 CA ILE A 20 -9.156 -5.459 2.572 1.00 0.00 C ATOM 254 C ILE A 20 -9.374 -3.953 2.480 1.00 0.00 C ATOM 255 O ILE A 20 -8.780 -3.181 3.234 1.00 0.00 O ATOM 256 CB ILE A 20 -10.303 -6.084 3.388 1.00 0.00 C ATOM 257 CG1 ILE A 20 -11.632 -5.923 2.647 1.00 0.00 C ATOM 258 CG2 ILE A 20 -10.379 -5.446 4.768 1.00 0.00 C ATOM 259 CD1 ILE A 20 -12.654 -6.979 3.004 1.00 0.00 C ATOM 0 H ILE A 20 -7.902 -6.299 4.027 1.00 0.00 H new ATOM 0 HA ILE A 20 -9.160 -5.886 1.569 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.104 -7.149 3.511 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -12.045 -4.939 2.869 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -11.447 -5.956 1.573 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -11.194 -5.898 5.333 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -9.439 -5.607 5.296 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -10.558 -4.376 4.665 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -13.571 -6.803 2.442 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -12.260 -7.965 2.756 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -12.868 -6.932 4.072 1.00 0.00 H new ATOM 271 N THR A 21 -10.231 -3.541 1.551 1.00 0.00 N ATOM 272 CA THR A 21 -10.528 -2.127 1.359 1.00 0.00 C ATOM 273 C THR A 21 -9.320 -1.380 0.806 1.00 0.00 C ATOM 274 O THR A 21 -8.883 -0.378 1.372 1.00 0.00 O ATOM 275 CB THR A 21 -10.969 -1.462 2.677 1.00 0.00 C ATOM 276 OG1 THR A 21 -11.984 -2.251 3.309 1.00 0.00 O ATOM 277 CG2 THR A 21 -11.495 -0.057 2.425 1.00 0.00 C ATOM 0 H THR A 21 -10.732 -4.167 0.920 1.00 0.00 H new ATOM 0 HA THR A 21 -11.346 -2.071 0.640 1.00 0.00 H new ATOM 0 HB THR A 21 -10.101 -1.396 3.333 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.257 -1.822 4.147 1.00 0.00 H new ATOM 0 HG21 THR A 21 -11.800 0.392 3.370 1.00 0.00 H new ATOM 0 HG22 THR A 21 -10.711 0.549 1.972 1.00 0.00 H new ATOM 0 HG23 THR A 21 -12.351 -0.104 1.752 1.00 0.00 H new ATOM 285 N LYS A 22 -8.783 -1.874 -0.304 1.00 0.00 N ATOM 286 CA LYS A 22 -7.625 -1.253 -0.936 1.00 0.00 C ATOM 287 C LYS A 22 -7.696 0.267 -0.829 1.00 0.00 C ATOM 288 O LYS A 22 -6.689 0.929 -0.585 1.00 0.00 O ATOM 289 CB LYS A 22 -7.537 -1.668 -2.407 1.00 0.00 C ATOM 290 CG LYS A 22 -8.687 -1.152 -3.254 1.00 0.00 C ATOM 291 CD LYS A 22 -8.509 -1.516 -4.718 1.00 0.00 C ATOM 292 CE LYS A 22 -7.742 -0.439 -5.470 1.00 0.00 C ATOM 293 NZ LYS A 22 -8.143 -0.370 -6.903 1.00 0.00 N ATOM 0 H LYS A 22 -9.131 -2.703 -0.785 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.731 -1.595 -0.414 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.598 -1.303 -2.823 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.511 -2.756 -2.468 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.625 -1.567 -2.887 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.757 -0.069 -3.153 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.978 -2.465 -4.796 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.486 -1.659 -5.180 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.916 0.528 -4.997 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.673 -0.640 -5.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.598 0.376 -7.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.954 -1.284 -7.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.158 -0.153 -6.969 1.00 0.00 H new ATOM 307 N ASN A 23 -8.894 0.812 -1.013 1.00 0.00 N ATOM 308 CA ASN A 23 -9.097 2.255 -0.936 1.00 0.00 C ATOM 309 C ASN A 23 -8.265 2.861 0.190 1.00 0.00 C ATOM 310 O ASN A 23 -7.600 3.881 0.005 1.00 0.00 O ATOM 311 CB ASN A 23 -10.578 2.572 -0.719 1.00 0.00 C ATOM 312 CG ASN A 23 -10.916 4.011 -1.056 1.00 0.00 C ATOM 313 OD1 ASN A 23 -10.652 4.923 -0.272 1.00 0.00 O ATOM 314 ND2 ASN A 23 -11.505 4.222 -2.228 1.00 0.00 N ATOM 0 H ASN A 23 -9.738 0.277 -1.216 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.774 2.694 -1.880 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.183 1.906 -1.334 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.841 2.374 0.320 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.757 5.170 -2.509 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.705 3.436 -2.847 1.00 0.00 H new ATOM 321 N CYS A 24 -8.308 2.228 1.357 1.00 0.00 N ATOM 322 CA CYS A 24 -7.559 2.705 2.514 1.00 0.00 C ATOM 323 C CYS A 24 -6.096 2.280 2.427 1.00 0.00 C ATOM 324 O CYS A 24 -5.196 3.038 2.793 1.00 0.00 O ATOM 325 CB CYS A 24 -8.181 2.172 3.806 1.00 0.00 C ATOM 326 SG CYS A 24 -9.843 2.801 4.138 1.00 0.00 S ATOM 0 H CYS A 24 -8.854 1.383 1.527 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.603 3.794 2.521 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.219 1.084 3.757 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.532 2.431 4.643 1.00 0.00 H new ATOM 0 HG CYS A 24 -10.286 2.292 5.249 1.00 0.00 H new ATOM 332 N LEU A 25 -5.866 1.065 1.943 1.00 0.00 N ATOM 333 CA LEU A 25 -4.512 0.538 1.809 1.00 0.00 C ATOM 334 C LEU A 25 -3.571 1.594 1.236 1.00 0.00 C ATOM 335 O LEU A 25 -2.395 1.653 1.594 1.00 0.00 O ATOM 336 CB LEU A 25 -4.512 -0.702 0.914 1.00 0.00 C ATOM 337 CG LEU A 25 -3.146 -1.159 0.400 1.00 0.00 C ATOM 338 CD1 LEU A 25 -2.385 -1.897 1.490 1.00 0.00 C ATOM 339 CD2 LEU A 25 -3.307 -2.039 -0.831 1.00 0.00 C ATOM 0 H LEU A 25 -6.599 0.426 1.637 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.156 0.261 2.801 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.963 -1.525 1.468 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.154 -0.506 0.055 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.571 -0.277 0.119 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.416 -2.215 1.106 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.238 -1.235 2.343 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.955 -2.772 1.803 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.325 -2.355 -1.183 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.901 -2.917 -0.576 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.811 -1.476 -1.617 1.00 0.00 H new ATOM 351 N LYS A 26 -4.098 2.427 0.345 1.00 0.00 N ATOM 352 CA LYS A 26 -3.308 3.483 -0.276 1.00 0.00 C ATOM 353 C LYS A 26 -2.474 4.223 0.765 1.00 0.00 C ATOM 354 O LYS A 26 -1.322 4.578 0.514 1.00 0.00 O ATOM 355 CB LYS A 26 -4.221 4.469 -1.007 1.00 0.00 C ATOM 356 CG LYS A 26 -5.066 5.321 -0.076 1.00 0.00 C ATOM 357 CD LYS A 26 -4.357 6.612 0.296 1.00 0.00 C ATOM 358 CE LYS A 26 -5.347 7.736 0.559 1.00 0.00 C ATOM 359 NZ LYS A 26 -6.056 8.154 -0.682 1.00 0.00 N ATOM 0 H LYS A 26 -5.070 2.391 0.037 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.632 3.021 -0.996 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.611 5.123 -1.630 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.879 3.914 -1.676 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.017 5.552 -0.556 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.294 4.757 0.828 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.745 6.450 1.183 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.681 6.902 -0.508 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.076 7.411 1.302 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.821 8.592 0.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.407 9.127 -0.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.399 8.113 -1.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.857 7.514 -0.856 1.00 0.00 H new ATOM 373 N ARG A 27 -3.062 4.450 1.935 1.00 0.00 N ATOM 374 CA ARG A 27 -2.373 5.147 3.014 1.00 0.00 C ATOM 375 C ARG A 27 -1.095 4.413 3.407 1.00 0.00 C ATOM 376 O ARG A 27 -0.015 5.003 3.449 1.00 0.00 O ATOM 377 CB ARG A 27 -3.291 5.281 4.231 1.00 0.00 C ATOM 378 CG ARG A 27 -4.125 6.552 4.227 1.00 0.00 C ATOM 379 CD ARG A 27 -5.459 6.340 3.527 1.00 0.00 C ATOM 380 NE ARG A 27 -6.270 7.554 3.517 1.00 0.00 N ATOM 381 CZ ARG A 27 -7.594 7.552 3.408 1.00 0.00 C ATOM 382 NH1 ARG A 27 -8.252 6.406 3.302 1.00 0.00 N ATOM 383 NH2 ARG A 27 -8.263 8.698 3.407 1.00 0.00 N ATOM 0 H ARG A 27 -4.014 4.161 2.160 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.105 6.142 2.657 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -3.957 4.419 4.270 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.685 5.257 5.137 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -4.299 6.878 5.253 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -3.574 7.349 3.728 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -5.283 6.013 2.502 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.008 5.541 4.026 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.794 8.453 3.598 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.742 5.523 3.304 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.269 6.407 3.218 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.761 9.582 3.490 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -9.280 8.695 3.323 1.00 0.00 H new ATOM 397 N HIS A 28 -1.224 3.121 3.693 1.00 0.00 N ATOM 398 CA HIS A 28 -0.079 2.305 4.082 1.00 0.00 C ATOM 399 C HIS A 28 1.145 2.650 3.238 1.00 0.00 C ATOM 400 O HIS A 28 2.242 2.837 3.764 1.00 0.00 O ATOM 401 CB HIS A 28 -0.411 0.820 3.937 1.00 0.00 C ATOM 402 CG HIS A 28 0.788 -0.040 3.683 1.00 0.00 C ATOM 403 ND1 HIS A 28 1.209 -1.022 4.556 1.00 0.00 N ATOM 404 CD2 HIS A 28 1.658 -0.063 2.646 1.00 0.00 C ATOM 405 CE1 HIS A 28 2.286 -1.610 4.067 1.00 0.00 C ATOM 406 NE2 HIS A 28 2.579 -1.047 2.909 1.00 0.00 N ATOM 0 H HIS A 28 -2.110 2.617 3.663 1.00 0.00 H new ATOM 0 HA HIS A 28 0.150 2.518 5.126 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.908 0.477 4.844 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.119 0.693 3.118 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.759 -1.257 5.441 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.632 0.574 1.774 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.834 -2.415 4.535 1.00 0.00 H new ATOM 414 N VAL A 29 0.949 2.731 1.926 1.00 0.00 N ATOM 415 CA VAL A 29 2.036 3.053 1.009 1.00 0.00 C ATOM 416 C VAL A 29 2.696 4.375 1.383 1.00 0.00 C ATOM 417 O VAL A 29 3.912 4.530 1.260 1.00 0.00 O ATOM 418 CB VAL A 29 1.538 3.133 -0.446 1.00 0.00 C ATOM 419 CG1 VAL A 29 2.676 3.516 -1.380 1.00 0.00 C ATOM 420 CG2 VAL A 29 0.912 1.813 -0.868 1.00 0.00 C ATOM 0 H VAL A 29 0.047 2.578 1.474 1.00 0.00 H new ATOM 0 HA VAL A 29 2.768 2.249 1.090 1.00 0.00 H new ATOM 0 HB VAL A 29 0.773 3.907 -0.508 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.305 3.568 -2.404 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.074 4.488 -1.089 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.466 2.767 -1.318 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.566 1.888 -1.899 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.653 1.018 -0.791 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.068 1.586 -0.217 1.00 0.00 H new ATOM 430 N ILE A 30 1.888 5.326 1.839 1.00 0.00 N ATOM 431 CA ILE A 30 2.394 6.635 2.232 1.00 0.00 C ATOM 432 C ILE A 30 2.972 6.600 3.643 1.00 0.00 C ATOM 433 O ILE A 30 3.944 7.293 3.943 1.00 0.00 O ATOM 434 CB ILE A 30 1.291 7.708 2.168 1.00 0.00 C ATOM 435 CG1 ILE A 30 0.631 7.710 0.788 1.00 0.00 C ATOM 436 CG2 ILE A 30 1.867 9.079 2.488 1.00 0.00 C ATOM 437 CD1 ILE A 30 -0.773 8.271 0.790 1.00 0.00 C ATOM 0 H ILE A 30 0.880 5.214 1.945 1.00 0.00 H new ATOM 0 HA ILE A 30 3.182 6.894 1.525 1.00 0.00 H new ATOM 0 HB ILE A 30 0.531 7.472 2.913 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.245 8.293 0.101 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.605 6.690 0.405 1.00 0.00 H new ATOM 0 HG21 ILE A 30 1.075 9.827 2.439 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.295 9.069 3.490 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.644 9.325 1.764 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -1.178 8.241 -0.221 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -1.402 7.675 1.451 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -0.752 9.302 1.142 1.00 0.00 H new ATOM 449 N GLN A 31 2.368 5.787 4.504 1.00 0.00 N ATOM 450 CA GLN A 31 2.824 5.661 5.883 1.00 0.00 C ATOM 451 C GLN A 31 4.016 4.715 5.978 1.00 0.00 C ATOM 452 O GLN A 31 5.138 5.139 6.260 1.00 0.00 O ATOM 453 CB GLN A 31 1.687 5.158 6.775 1.00 0.00 C ATOM 454 CG GLN A 31 0.822 6.271 7.344 1.00 0.00 C ATOM 455 CD GLN A 31 -0.128 6.856 6.318 1.00 0.00 C ATOM 456 OE1 GLN A 31 -1.333 6.609 6.359 1.00 0.00 O ATOM 457 NE2 GLN A 31 0.411 7.637 5.389 1.00 0.00 N ATOM 0 H GLN A 31 1.562 5.206 4.271 1.00 0.00 H new ATOM 0 HA GLN A 31 3.137 6.647 6.227 1.00 0.00 H new ATOM 0 HB2 GLN A 31 1.058 4.479 6.199 1.00 0.00 H new ATOM 0 HB3 GLN A 31 2.110 4.581 7.598 1.00 0.00 H new ATOM 0 HG2 GLN A 31 0.248 5.885 8.186 1.00 0.00 H new ATOM 0 HG3 GLN A 31 1.464 7.062 7.732 1.00 0.00 H new ATOM 0 HE21 GLN A 31 1.415 7.815 5.392 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.179 8.059 4.672 1.00 0.00 H new ATOM 466 N LYS A 32 3.767 3.432 5.743 1.00 0.00 N ATOM 467 CA LYS A 32 4.820 2.424 5.800 1.00 0.00 C ATOM 468 C LYS A 32 6.001 2.821 4.920 1.00 0.00 C ATOM 469 O LYS A 32 7.157 2.586 5.273 1.00 0.00 O ATOM 470 CB LYS A 32 4.276 1.063 5.360 1.00 0.00 C ATOM 471 CG LYS A 32 3.468 0.355 6.433 1.00 0.00 C ATOM 472 CD LYS A 32 4.323 0.013 7.641 1.00 0.00 C ATOM 473 CE LYS A 32 3.676 -1.067 8.495 1.00 0.00 C ATOM 474 NZ LYS A 32 2.427 -0.585 9.146 1.00 0.00 N ATOM 0 H LYS A 32 2.844 3.064 5.511 1.00 0.00 H new ATOM 0 HA LYS A 32 5.166 2.353 6.831 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.651 1.199 4.477 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.110 0.426 5.065 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.637 0.990 6.742 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.036 -0.557 6.022 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.305 -0.324 7.309 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.480 0.909 8.242 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.451 -1.934 7.874 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.380 -1.396 9.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.017 -1.350 9.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.646 0.227 9.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.745 -0.295 8.416 1.00 0.00 H new ATOM 488 N HIS A 33 5.703 3.424 3.774 1.00 0.00 N ATOM 489 CA HIS A 33 6.741 3.856 2.844 1.00 0.00 C ATOM 490 C HIS A 33 6.634 5.352 2.566 1.00 0.00 C ATOM 491 O HIS A 33 5.536 5.886 2.403 1.00 0.00 O ATOM 492 CB HIS A 33 6.639 3.073 1.535 1.00 0.00 C ATOM 493 CG HIS A 33 6.392 1.609 1.730 1.00 0.00 C ATOM 494 ND1 HIS A 33 7.297 0.768 2.343 1.00 0.00 N ATOM 495 CD2 HIS A 33 5.333 0.837 1.391 1.00 0.00 C ATOM 496 CE1 HIS A 33 6.806 -0.459 2.370 1.00 0.00 C ATOM 497 NE2 HIS A 33 5.615 -0.444 1.799 1.00 0.00 N ATOM 0 H HIS A 33 4.751 3.625 3.467 1.00 0.00 H new ATOM 0 HA HIS A 33 7.710 3.659 3.302 1.00 0.00 H new ATOM 0 HB2 HIS A 33 5.833 3.492 0.933 1.00 0.00 H new ATOM 0 HB3 HIS A 33 7.561 3.205 0.969 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.203 1.049 2.717 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.434 1.167 0.892 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.295 -1.326 2.788 1.00 0.00 H new ATOM 505 N SER A 34 7.780 6.023 2.513 1.00 0.00 N ATOM 506 CA SER A 34 7.814 7.458 2.259 1.00 0.00 C ATOM 507 C SER A 34 8.550 7.762 0.958 1.00 0.00 C ATOM 508 O SER A 34 9.377 8.671 0.897 1.00 0.00 O ATOM 509 CB SER A 34 8.490 8.187 3.422 1.00 0.00 C ATOM 510 OG SER A 34 9.852 7.816 3.535 1.00 0.00 O ATOM 0 H SER A 34 8.697 5.596 2.643 1.00 0.00 H new ATOM 0 HA SER A 34 6.787 7.810 2.166 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.415 9.264 3.273 1.00 0.00 H new ATOM 0 HB3 SER A 34 7.969 7.957 4.351 1.00 0.00 H new ATOM 0 HG SER A 34 10.261 8.297 4.284 1.00 0.00 H new ATOM 516 N ASN A 35 8.243 6.993 -0.082 1.00 0.00 N ATOM 517 CA ASN A 35 8.876 7.179 -1.383 1.00 0.00 C ATOM 518 C ASN A 35 7.938 6.754 -2.509 1.00 0.00 C ATOM 519 O ASN A 35 6.990 5.999 -2.289 1.00 0.00 O ATOM 520 CB ASN A 35 10.177 6.378 -1.459 1.00 0.00 C ATOM 521 CG ASN A 35 9.933 4.888 -1.597 1.00 0.00 C ATOM 522 OD1 ASN A 35 10.086 4.320 -2.678 1.00 0.00 O ATOM 523 ND2 ASN A 35 9.550 4.248 -0.498 1.00 0.00 N ATOM 0 H ASN A 35 7.560 6.236 -0.049 1.00 0.00 H new ATOM 0 HA ASN A 35 9.102 8.239 -1.502 1.00 0.00 H new ATOM 0 HB2 ASN A 35 10.766 6.727 -2.307 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.768 6.565 -0.562 1.00 0.00 H new ATOM 0 HD21 ASN A 35 9.370 3.244 -0.529 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.436 4.760 0.377 1.00 0.00 H new ATOM 530 N ILE A 36 8.210 7.243 -3.714 1.00 0.00 N ATOM 531 CA ILE A 36 7.391 6.913 -4.874 1.00 0.00 C ATOM 532 C ILE A 36 8.241 6.328 -5.997 1.00 0.00 C ATOM 533 O ILE A 36 8.718 7.053 -6.872 1.00 0.00 O ATOM 534 CB ILE A 36 6.641 8.150 -5.404 1.00 0.00 C ATOM 535 CG1 ILE A 36 5.741 8.733 -4.313 1.00 0.00 C ATOM 536 CG2 ILE A 36 5.823 7.786 -6.634 1.00 0.00 C ATOM 537 CD1 ILE A 36 6.449 9.718 -3.409 1.00 0.00 C ATOM 0 H ILE A 36 8.991 7.869 -3.913 1.00 0.00 H new ATOM 0 HA ILE A 36 6.664 6.170 -4.547 1.00 0.00 H new ATOM 0 HB ILE A 36 7.372 8.906 -5.689 1.00 0.00 H new ATOM 0 HG12 ILE A 36 4.890 9.228 -4.781 1.00 0.00 H new ATOM 0 HG13 ILE A 36 5.342 7.918 -3.708 1.00 0.00 H new ATOM 0 HG21 ILE A 36 5.299 8.670 -6.997 1.00 0.00 H new ATOM 0 HG22 ILE A 36 6.486 7.411 -7.414 1.00 0.00 H new ATOM 0 HG23 ILE A 36 5.097 7.015 -6.373 1.00 0.00 H new ATOM 0 HD11 ILE A 36 5.751 10.091 -2.660 1.00 0.00 H new ATOM 0 HD12 ILE A 36 7.283 9.222 -2.913 1.00 0.00 H new ATOM 0 HD13 ILE A 36 6.824 10.552 -4.002 1.00 0.00 H new ATOM 549 N LEU A 37 8.424 5.013 -5.969 1.00 0.00 N ATOM 550 CA LEU A 37 9.215 4.328 -6.986 1.00 0.00 C ATOM 551 C LEU A 37 8.392 3.249 -7.681 1.00 0.00 C ATOM 552 O LEU A 37 7.343 2.866 -7.164 1.00 0.00 O ATOM 553 CB LEU A 37 10.464 3.708 -6.357 1.00 0.00 C ATOM 554 CG LEU A 37 11.166 2.629 -7.183 1.00 0.00 C ATOM 555 CD1 LEU A 37 11.760 3.228 -8.448 1.00 0.00 C ATOM 556 CD2 LEU A 37 12.245 1.943 -6.358 1.00 0.00 C ATOM 0 H LEU A 37 8.035 4.399 -5.253 1.00 0.00 H new ATOM 0 HA LEU A 37 9.518 5.063 -7.731 1.00 0.00 H new ATOM 0 HB2 LEU A 37 11.179 4.506 -6.155 1.00 0.00 H new ATOM 0 HB3 LEU A 37 10.187 3.278 -5.395 1.00 0.00 H new ATOM 0 HG LEU A 37 10.427 1.881 -7.472 1.00 0.00 H new ATOM 0 HD11 LEU A 37 12.255 2.446 -9.023 1.00 0.00 H new ATOM 0 HD12 LEU A 37 10.966 3.672 -9.048 1.00 0.00 H new ATOM 0 HD13 LEU A 37 12.485 3.996 -8.181 1.00 0.00 H new ATOM 0 HD21 LEU A 37 12.734 1.178 -6.962 1.00 0.00 H new ATOM 0 HD22 LEU A 37 12.982 2.680 -6.039 1.00 0.00 H new ATOM 0 HD23 LEU A 37 11.793 1.479 -5.481 1.00 0.00 H new TER 568 LEU A 37 HETATM 569 ZN ZN A 181 4.037 -1.667 1.846 1.00 0.00 ZN