USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 274 hydrogens (6 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 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 30 ASN : amide:sc= -0.0306 X(o=-1.3,f=-1.5) USER MOD Set 1.2: A 32 LYS NZ :NH3+ -127:sc= -1.27 (180deg=-3.92!) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.931 (180deg=-0.931) USER MOD Single : A 3 THR OG1 : rot -48:sc= 0.157 USER MOD Single : A 4 ASN : amide:sc= -0.273 X(o=-0.27,f=-0.28) USER MOD Single : A 6 SER OG : rot 31:sc= 0.102 USER MOD Single : A 8 SER OG : rot -52:sc= 0.559 USER MOD Single : A 10 SER OG : rot 110:sc= 0.249 USER MOD Single : A 11 SER OG : rot 180:sc= -0.0346 USER MOD Single : A 12 GLN : amide:sc= -3.64! K(o=-3.6!,f=-1.9) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -164:sc= -0.0281 (180deg=-0.341) USER MOD Single : A 23 THR OG1 : rot 103:sc= 1.6 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -171:sc=-0.00151 (180deg=-0.159) USER MOD Single : A 29 MET CE :methyl 171:sc= -0.815 (180deg=-1.01) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 0.975 -0.400 0.349 1.00 1.00 N HETATM 2 CA PCA A 1 1.567 -0.578 -0.977 1.00 1.00 C HETATM 3 CB PCA A 1 1.602 0.880 -1.474 1.00 1.00 C HETATM 4 CG PCA A 1 0.261 1.388 -0.898 1.00 1.00 C HETATM 5 CD PCA A 1 0.246 0.664 0.445 1.00 1.00 C HETATM 6 OE PCA A 1 -0.346 1.042 1.430 1.00 1.00 O HETATM 7 C PCA A 1 2.878 -1.329 -0.812 1.00 1.00 C HETATM 8 O PCA A 1 2.903 -2.480 -0.430 1.00 1.00 O HETATM 0 H2 PCA A 1 0.075 0.113 0.261 1.00 1.00 H new HETATM 0 HA PCA A 1 1.053 -1.191 -1.717 1.00 1.00 H new HETATM 0 HB2 PCA A 1 2.458 1.432 -1.087 1.00 1.00 H new HETATM 0 HB3 PCA A 1 1.642 0.950 -2.561 1.00 1.00 H new HETATM 0 HG2 PCA A 1 0.242 2.472 -0.785 1.00 1.00 H new HETATM 0 HG3 PCA A 1 -0.589 1.118 -1.525 1.00 1.00 H new ATOM 15 N PHE A 2 3.913 -0.628 -1.118 1.00 1.00 N ATOM 16 CA PHE A 2 5.306 -1.123 -1.041 1.00 1.00 C ATOM 17 C PHE A 2 6.160 -0.318 -0.068 1.00 1.00 C ATOM 18 O PHE A 2 5.798 0.736 0.388 1.00 1.00 O ATOM 19 CB PHE A 2 5.805 -1.065 -2.485 1.00 1.00 C ATOM 20 CG PHE A 2 7.291 -0.747 -2.691 1.00 1.00 C ATOM 21 CD1 PHE A 2 7.787 0.514 -2.440 1.00 1.00 C ATOM 22 CD2 PHE A 2 8.160 -1.724 -3.146 1.00 1.00 C ATOM 23 CE1 PHE A 2 9.123 0.799 -2.639 1.00 1.00 C ATOM 24 CE2 PHE A 2 9.495 -1.438 -3.347 1.00 1.00 C ATOM 25 CZ PHE A 2 9.979 -0.172 -3.094 1.00 1.00 C ATOM 0 H PHE A 2 3.847 0.337 -1.442 1.00 1.00 H new ATOM 0 HA PHE A 2 5.367 -2.134 -0.639 1.00 1.00 H new ATOM 0 HB2 PHE A 2 5.595 -2.025 -2.956 1.00 1.00 H new ATOM 0 HB3 PHE A 2 5.220 -0.314 -3.017 1.00 1.00 H new ATOM 0 HD1 PHE A 2 7.123 1.288 -2.084 1.00 1.00 H new ATOM 0 HD2 PHE A 2 7.790 -2.719 -3.345 1.00 1.00 H new ATOM 0 HE1 PHE A 2 9.496 1.792 -2.435 1.00 1.00 H new ATOM 0 HE2 PHE A 2 10.163 -2.208 -3.704 1.00 1.00 H new ATOM 0 HZ PHE A 2 11.023 0.053 -3.253 1.00 1.00 H new ATOM 35 N THR A 3 7.292 -0.911 0.179 1.00 1.00 N ATOM 36 CA THR A 3 8.307 -0.314 1.107 1.00 1.00 C ATOM 37 C THR A 3 9.675 -0.519 0.463 1.00 1.00 C ATOM 38 O THR A 3 9.796 -1.273 -0.473 1.00 1.00 O ATOM 39 CB THR A 3 8.308 -1.015 2.490 1.00 1.00 C ATOM 40 OG1 THR A 3 8.822 -2.318 2.273 1.00 1.00 O ATOM 41 CG2 THR A 3 6.868 -1.260 3.001 1.00 1.00 C ATOM 0 H THR A 3 7.568 -1.804 -0.229 1.00 1.00 H new ATOM 0 HA THR A 3 8.072 0.738 1.266 1.00 1.00 H new ATOM 0 HB THR A 3 8.868 -0.399 3.194 1.00 1.00 H new ATOM 0 HG1 THR A 3 8.374 -2.722 1.501 1.00 1.00 H new ATOM 0 HG21 THR A 3 6.906 -1.753 3.973 1.00 1.00 H new ATOM 0 HG22 THR A 3 6.349 -0.306 3.098 1.00 1.00 H new ATOM 0 HG23 THR A 3 6.334 -1.894 2.293 1.00 1.00 H new ATOM 49 N ASN A 4 10.664 0.134 1.000 1.00 1.00 N ATOM 50 CA ASN A 4 12.036 -0.002 0.435 1.00 1.00 C ATOM 51 C ASN A 4 13.004 -0.496 1.504 1.00 1.00 C ATOM 52 O ASN A 4 14.171 -0.153 1.489 1.00 1.00 O ATOM 53 CB ASN A 4 12.424 1.366 -0.086 1.00 1.00 C ATOM 54 CG ASN A 4 13.682 1.281 -0.962 1.00 1.00 C ATOM 55 OD1 ASN A 4 13.696 0.635 -1.991 1.00 1.00 O ATOM 56 ND2 ASN A 4 14.758 1.917 -0.588 1.00 1.00 N ATOM 0 H ASN A 4 10.584 0.756 1.805 1.00 1.00 H new ATOM 0 HA ASN A 4 12.068 -0.736 -0.371 1.00 1.00 H new ATOM 0 HB2 ASN A 4 11.601 1.786 -0.664 1.00 1.00 H new ATOM 0 HB3 ASN A 4 12.603 2.041 0.751 1.00 1.00 H new ATOM 0 HD21 ASN A 4 15.602 1.870 -1.158 1.00 1.00 H new ATOM 0 HD22 ASN A 4 14.755 2.462 0.274 1.00 1.00 H new ATOM 63 N VAL A 5 12.495 -1.297 2.409 1.00 1.00 N ATOM 64 CA VAL A 5 13.354 -1.836 3.484 1.00 1.00 C ATOM 65 C VAL A 5 13.375 -3.355 3.424 1.00 1.00 C ATOM 66 O VAL A 5 12.398 -3.978 3.058 1.00 1.00 O ATOM 67 CB VAL A 5 12.811 -1.379 4.822 1.00 1.00 C ATOM 68 CG1 VAL A 5 12.964 0.142 4.975 1.00 1.00 C ATOM 69 CG2 VAL A 5 11.331 -1.776 5.019 1.00 1.00 C ATOM 0 H VAL A 5 11.520 -1.595 2.441 1.00 1.00 H new ATOM 0 HA VAL A 5 14.373 -1.470 3.356 1.00 1.00 H new ATOM 0 HB VAL A 5 13.396 -1.884 5.590 1.00 1.00 H new ATOM 0 HG11 VAL A 5 12.568 0.452 5.942 1.00 1.00 H new ATOM 0 HG12 VAL A 5 14.019 0.410 4.912 1.00 1.00 H new ATOM 0 HG13 VAL A 5 12.414 0.645 4.180 1.00 1.00 H new ATOM 0 HG21 VAL A 5 10.987 -1.427 5.992 1.00 1.00 H new ATOM 0 HG22 VAL A 5 10.725 -1.321 4.235 1.00 1.00 H new ATOM 0 HG23 VAL A 5 11.235 -2.861 4.968 1.00 1.00 H new ATOM 79 N SER A 6 14.507 -3.889 3.794 1.00 1.00 N ATOM 80 CA SER A 6 14.678 -5.371 3.791 1.00 1.00 C ATOM 81 C SER A 6 13.862 -5.985 4.935 1.00 1.00 C ATOM 82 O SER A 6 13.695 -5.349 5.960 1.00 1.00 O ATOM 83 CB SER A 6 16.169 -5.698 3.964 1.00 1.00 C ATOM 84 OG SER A 6 16.230 -7.115 3.871 1.00 1.00 O ATOM 0 H SER A 6 15.324 -3.361 4.100 1.00 1.00 H new ATOM 0 HA SER A 6 14.323 -5.787 2.848 1.00 1.00 H new ATOM 0 HB2 SER A 6 16.773 -5.222 3.191 1.00 1.00 H new ATOM 0 HB3 SER A 6 16.545 -5.346 4.925 1.00 1.00 H new ATOM 0 HG SER A 6 15.516 -7.435 3.281 1.00 1.00 H new ATOM 90 N CYS A 7 13.379 -7.187 4.739 1.00 1.00 N ATOM 91 CA CYS A 7 12.578 -7.851 5.818 1.00 1.00 C ATOM 92 C CYS A 7 13.057 -9.274 6.066 1.00 1.00 C ATOM 93 O CYS A 7 13.707 -9.879 5.236 1.00 1.00 O ATOM 94 CB CYS A 7 11.103 -7.917 5.437 1.00 1.00 C ATOM 95 SG CYS A 7 10.673 -8.725 3.880 1.00 1.00 S ATOM 0 H CYS A 7 13.502 -7.734 3.887 1.00 1.00 H new ATOM 0 HA CYS A 7 12.710 -7.253 6.720 1.00 1.00 H new ATOM 0 HB2 CYS A 7 10.572 -8.430 6.239 1.00 1.00 H new ATOM 0 HB3 CYS A 7 10.720 -6.897 5.403 1.00 1.00 H new ATOM 100 N SER A 8 12.697 -9.743 7.230 1.00 1.00 N ATOM 101 CA SER A 8 13.056 -11.117 7.663 1.00 1.00 C ATOM 102 C SER A 8 11.757 -11.755 8.182 1.00 1.00 C ATOM 103 O SER A 8 11.794 -12.549 9.101 1.00 1.00 O ATOM 104 CB SER A 8 14.138 -11.015 8.766 1.00 1.00 C ATOM 105 OG SER A 8 14.532 -12.354 9.031 1.00 1.00 O ATOM 0 H SER A 8 12.155 -9.214 7.914 1.00 1.00 H new ATOM 0 HA SER A 8 13.467 -11.728 6.859 1.00 1.00 H new ATOM 0 HB2 SER A 8 14.984 -10.415 8.432 1.00 1.00 H new ATOM 0 HB3 SER A 8 13.742 -10.537 9.662 1.00 1.00 H new ATOM 0 HG SER A 8 13.738 -12.898 9.217 1.00 1.00 H new ATOM 111 N ALA A 9 10.668 -11.362 7.547 1.00 1.00 N ATOM 112 CA ALA A 9 9.258 -11.826 7.838 1.00 1.00 C ATOM 113 C ALA A 9 8.274 -10.651 7.898 1.00 1.00 C ATOM 114 O ALA A 9 8.655 -9.499 8.000 1.00 1.00 O ATOM 115 CB ALA A 9 9.127 -12.565 9.204 1.00 1.00 C ATOM 0 H ALA A 9 10.706 -10.688 6.782 1.00 1.00 H new ATOM 0 HA ALA A 9 9.024 -12.505 7.018 1.00 1.00 H new ATOM 0 HB1 ALA A 9 8.092 -12.872 9.354 1.00 1.00 H new ATOM 0 HB2 ALA A 9 9.771 -13.445 9.205 1.00 1.00 H new ATOM 0 HB3 ALA A 9 9.427 -11.895 10.010 1.00 1.00 H new ATOM 121 N SER A 10 7.017 -11.019 7.835 1.00 1.00 N ATOM 122 CA SER A 10 5.887 -10.041 7.872 1.00 1.00 C ATOM 123 C SER A 10 5.782 -9.363 9.240 1.00 1.00 C ATOM 124 O SER A 10 5.352 -8.233 9.334 1.00 1.00 O ATOM 125 CB SER A 10 4.582 -10.781 7.568 1.00 1.00 C ATOM 126 OG SER A 10 4.796 -11.326 6.275 1.00 1.00 O ATOM 0 H SER A 10 6.720 -11.992 7.757 1.00 1.00 H new ATOM 0 HA SER A 10 6.071 -9.268 7.126 1.00 1.00 H new ATOM 0 HB2 SER A 10 4.384 -11.561 8.303 1.00 1.00 H new ATOM 0 HB3 SER A 10 3.727 -10.106 7.581 1.00 1.00 H new ATOM 0 HG SER A 10 4.883 -12.300 6.341 1.00 1.00 H new ATOM 132 N SER A 11 6.165 -10.068 10.272 1.00 1.00 N ATOM 133 CA SER A 11 6.111 -9.519 11.640 1.00 1.00 C ATOM 134 C SER A 11 6.777 -8.144 11.744 1.00 1.00 C ATOM 135 O SER A 11 6.134 -7.176 12.100 1.00 1.00 O ATOM 136 CB SER A 11 6.769 -10.579 12.521 1.00 1.00 C ATOM 137 OG SER A 11 8.062 -10.796 11.973 1.00 1.00 O ATOM 0 H SER A 11 6.520 -11.022 10.212 1.00 1.00 H new ATOM 0 HA SER A 11 5.087 -9.328 11.961 1.00 1.00 H new ATOM 0 HB2 SER A 11 6.835 -10.241 13.555 1.00 1.00 H new ATOM 0 HB3 SER A 11 6.187 -11.500 12.524 1.00 1.00 H new ATOM 0 HG SER A 11 8.533 -11.471 12.504 1.00 1.00 H new ATOM 143 N GLN A 12 8.044 -8.113 11.426 1.00 1.00 N ATOM 144 CA GLN A 12 8.827 -6.844 11.476 1.00 1.00 C ATOM 145 C GLN A 12 8.437 -5.874 10.345 1.00 1.00 C ATOM 146 O GLN A 12 9.017 -4.815 10.216 1.00 1.00 O ATOM 147 CB GLN A 12 10.325 -7.203 11.404 1.00 1.00 C ATOM 148 CG GLN A 12 10.652 -8.057 10.167 1.00 1.00 C ATOM 149 CD GLN A 12 12.164 -8.302 10.171 1.00 1.00 C ATOM 150 OE1 GLN A 12 12.688 -8.983 11.028 1.00 1.00 O ATOM 151 NE2 GLN A 12 12.899 -7.764 9.237 1.00 1.00 N ATOM 0 H GLN A 12 8.579 -8.929 11.128 1.00 1.00 H new ATOM 0 HA GLN A 12 8.606 -6.325 12.408 1.00 1.00 H new ATOM 0 HB2 GLN A 12 10.917 -6.288 11.380 1.00 1.00 H new ATOM 0 HB3 GLN A 12 10.612 -7.745 12.305 1.00 1.00 H new ATOM 0 HG2 GLN A 12 10.109 -9.002 10.198 1.00 1.00 H new ATOM 0 HG3 GLN A 12 10.348 -7.544 9.254 1.00 1.00 H new ATOM 0 HE21 GLN A 12 12.465 -7.191 8.514 1.00 1.00 H new ATOM 0 HE22 GLN A 12 13.907 -7.917 9.230 1.00 1.00 H new ATOM 160 N CYS A 13 7.461 -6.271 9.563 1.00 1.00 N ATOM 161 CA CYS A 13 6.969 -5.434 8.424 1.00 1.00 C ATOM 162 C CYS A 13 5.762 -4.652 8.901 1.00 1.00 C ATOM 163 O CYS A 13 5.554 -3.539 8.478 1.00 1.00 O ATOM 164 CB CYS A 13 6.566 -6.332 7.272 1.00 1.00 C ATOM 165 SG CYS A 13 5.953 -5.574 5.750 1.00 1.00 S ATOM 0 H CYS A 13 6.974 -7.161 9.670 1.00 1.00 H new ATOM 0 HA CYS A 13 7.752 -4.755 8.087 1.00 1.00 H new ATOM 0 HB2 CYS A 13 7.431 -6.943 7.012 1.00 1.00 H new ATOM 0 HB3 CYS A 13 5.795 -7.010 7.637 1.00 1.00 H new ATOM 170 N TRP A 14 4.987 -5.253 9.759 1.00 1.00 N ATOM 171 CA TRP A 14 3.781 -4.570 10.292 1.00 1.00 C ATOM 172 C TRP A 14 4.105 -3.147 10.824 1.00 1.00 C ATOM 173 O TRP A 14 3.430 -2.211 10.436 1.00 1.00 O ATOM 174 CB TRP A 14 3.199 -5.457 11.396 1.00 1.00 C ATOM 175 CG TRP A 14 2.933 -6.887 10.903 1.00 1.00 C ATOM 176 CD1 TRP A 14 2.693 -7.242 9.614 1.00 1.00 C ATOM 177 CD2 TRP A 14 2.886 -7.991 11.677 1.00 1.00 C ATOM 178 NE1 TRP A 14 2.516 -8.545 9.683 1.00 1.00 N ATOM 179 CE2 TRP A 14 2.611 -9.098 10.882 1.00 1.00 C ATOM 180 CE3 TRP A 14 3.063 -8.153 13.051 1.00 1.00 C ATOM 181 CZ2 TRP A 14 2.510 -10.364 11.450 1.00 1.00 C ATOM 182 CZ3 TRP A 14 2.962 -9.419 13.623 1.00 1.00 C ATOM 183 CH2 TRP A 14 2.688 -10.525 12.821 1.00 1.00 C ATOM 0 H TRP A 14 5.141 -6.196 10.116 1.00 1.00 H new ATOM 0 HA TRP A 14 3.054 -4.430 9.492 1.00 1.00 H new ATOM 0 HB2 TRP A 14 3.889 -5.486 12.239 1.00 1.00 H new ATOM 0 HB3 TRP A 14 2.269 -5.020 11.760 1.00 1.00 H new ATOM 0 HD1 TRP A 14 2.656 -6.607 8.741 1.00 1.00 H new ATOM 0 HE1 TRP A 14 2.315 -9.102 8.852 1.00 1.00 H new ATOM 0 HE3 TRP A 14 3.279 -7.296 13.672 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 2.294 -11.220 10.828 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 3.096 -9.543 14.687 1.00 1.00 H new ATOM 0 HH2 TRP A 14 2.614 -11.507 13.263 1.00 1.00 H new ATOM 194 N PRO A 15 5.100 -2.992 11.679 1.00 1.00 N ATOM 195 CA PRO A 15 5.584 -1.651 12.122 1.00 1.00 C ATOM 196 C PRO A 15 6.063 -0.777 10.956 1.00 1.00 C ATOM 197 O PRO A 15 5.874 0.417 10.984 1.00 1.00 O ATOM 198 CB PRO A 15 6.690 -1.961 13.139 1.00 1.00 C ATOM 199 CG PRO A 15 7.211 -3.327 12.653 1.00 1.00 C ATOM 200 CD PRO A 15 5.909 -4.068 12.327 1.00 1.00 C ATOM 0 HA PRO A 15 4.787 -1.054 12.565 1.00 1.00 H new ATOM 0 HB2 PRO A 15 7.472 -1.202 13.133 1.00 1.00 H new ATOM 0 HB3 PRO A 15 6.304 -2.012 14.157 1.00 1.00 H new ATOM 0 HG2 PRO A 15 7.855 -3.230 11.779 1.00 1.00 H new ATOM 0 HG3 PRO A 15 7.791 -3.839 13.421 1.00 1.00 H new ATOM 0 HD2 PRO A 15 6.076 -4.913 11.659 1.00 1.00 H new ATOM 0 HD3 PRO A 15 5.426 -4.460 13.222 1.00 1.00 H new ATOM 208 N VAL A 16 6.671 -1.394 9.966 1.00 1.00 N ATOM 209 CA VAL A 16 7.167 -0.598 8.790 1.00 1.00 C ATOM 210 C VAL A 16 5.916 -0.002 8.133 1.00 1.00 C ATOM 211 O VAL A 16 5.788 1.190 8.014 1.00 1.00 O ATOM 212 CB VAL A 16 7.925 -1.546 7.818 1.00 1.00 C ATOM 213 CG1 VAL A 16 8.305 -0.793 6.528 1.00 1.00 C ATOM 214 CG2 VAL A 16 9.215 -2.035 8.500 1.00 1.00 C ATOM 0 H VAL A 16 6.844 -2.398 9.920 1.00 1.00 H new ATOM 0 HA VAL A 16 7.861 0.193 9.076 1.00 1.00 H new ATOM 0 HB VAL A 16 7.280 -2.389 7.568 1.00 1.00 H new ATOM 0 HG11 VAL A 16 8.835 -1.468 5.856 1.00 1.00 H new ATOM 0 HG12 VAL A 16 7.401 -0.430 6.039 1.00 1.00 H new ATOM 0 HG13 VAL A 16 8.948 0.052 6.776 1.00 1.00 H new ATOM 0 HG21 VAL A 16 9.753 -2.701 7.825 1.00 1.00 H new ATOM 0 HG22 VAL A 16 9.844 -1.179 8.744 1.00 1.00 H new ATOM 0 HG23 VAL A 16 8.962 -2.572 9.414 1.00 1.00 H new ATOM 224 N CYS A 17 5.045 -0.884 7.727 1.00 1.00 N ATOM 225 CA CYS A 17 3.745 -0.533 7.069 1.00 1.00 C ATOM 226 C CYS A 17 3.033 0.537 7.876 1.00 1.00 C ATOM 227 O CYS A 17 2.466 1.466 7.343 1.00 1.00 O ATOM 228 CB CYS A 17 2.907 -1.797 7.014 1.00 1.00 C ATOM 229 SG CYS A 17 1.256 -1.816 6.271 1.00 1.00 S ATOM 0 H CYS A 17 5.188 -1.889 7.829 1.00 1.00 H new ATOM 0 HA CYS A 17 3.911 -0.144 6.064 1.00 1.00 H new ATOM 0 HB2 CYS A 17 3.499 -2.545 6.486 1.00 1.00 H new ATOM 0 HB3 CYS A 17 2.795 -2.146 8.041 1.00 1.00 H new ATOM 234 N LYS A 18 3.100 0.342 9.162 1.00 1.00 N ATOM 235 CA LYS A 18 2.465 1.288 10.119 1.00 1.00 C ATOM 236 C LYS A 18 3.138 2.658 10.085 1.00 1.00 C ATOM 237 O LYS A 18 2.474 3.674 10.169 1.00 1.00 O ATOM 238 CB LYS A 18 2.543 0.591 11.486 1.00 1.00 C ATOM 239 CG LYS A 18 2.097 1.459 12.681 1.00 1.00 C ATOM 240 CD LYS A 18 3.257 2.356 13.170 1.00 1.00 C ATOM 241 CE LYS A 18 2.776 3.143 14.385 1.00 1.00 C ATOM 242 NZ LYS A 18 3.864 4.029 14.886 1.00 1.00 N ATOM 0 H LYS A 18 3.577 -0.447 9.598 1.00 1.00 H new ATOM 0 HA LYS A 18 1.427 1.505 9.866 1.00 1.00 H new ATOM 0 HB2 LYS A 18 1.925 -0.307 11.456 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.570 0.266 11.654 1.00 1.00 H new ATOM 0 HG2 LYS A 18 1.249 2.079 12.390 1.00 1.00 H new ATOM 0 HG3 LYS A 18 1.758 0.819 13.495 1.00 1.00 H new ATOM 0 HD2 LYS A 18 4.123 1.748 13.430 1.00 1.00 H new ATOM 0 HD3 LYS A 18 3.571 3.036 12.378 1.00 1.00 H new ATOM 0 HE2 LYS A 18 1.904 3.740 14.119 1.00 1.00 H new ATOM 0 HE3 LYS A 18 2.464 2.457 15.172 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 3.526 4.560 15.714 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 4.685 3.451 15.158 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 4.142 4.695 14.137 1.00 1.00 H new ATOM 256 N LYS A 19 4.433 2.655 9.961 1.00 1.00 N ATOM 257 CA LYS A 19 5.181 3.944 9.914 1.00 1.00 C ATOM 258 C LYS A 19 4.882 4.660 8.585 1.00 1.00 C ATOM 259 O LYS A 19 4.631 5.849 8.563 1.00 1.00 O ATOM 260 CB LYS A 19 6.690 3.605 10.076 1.00 1.00 C ATOM 261 CG LYS A 19 7.600 4.864 10.074 1.00 1.00 C ATOM 262 CD LYS A 19 7.942 5.323 8.630 1.00 1.00 C ATOM 263 CE LYS A 19 8.882 6.540 8.682 1.00 1.00 C ATOM 264 NZ LYS A 19 8.205 7.692 9.345 1.00 1.00 N ATOM 0 H LYS A 19 5.009 1.816 9.890 1.00 1.00 H new ATOM 0 HA LYS A 19 4.880 4.622 10.713 1.00 1.00 H new ATOM 0 HB2 LYS A 19 6.836 3.060 11.009 1.00 1.00 H new ATOM 0 HB3 LYS A 19 6.996 2.941 9.267 1.00 1.00 H new ATOM 0 HG2 LYS A 19 7.101 5.675 10.605 1.00 1.00 H new ATOM 0 HG3 LYS A 19 8.521 4.648 10.615 1.00 1.00 H new ATOM 0 HD2 LYS A 19 8.416 4.509 8.082 1.00 1.00 H new ATOM 0 HD3 LYS A 19 7.028 5.580 8.094 1.00 1.00 H new ATOM 0 HE2 LYS A 19 9.791 6.282 9.225 1.00 1.00 H new ATOM 0 HE3 LYS A 19 9.183 6.819 7.672 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 8.727 8.567 9.138 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 7.232 7.776 8.987 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 8.183 7.537 10.373 1.00 1.00 H new ATOM 278 N LEU A 20 4.919 3.902 7.520 1.00 1.00 N ATOM 279 CA LEU A 20 4.671 4.410 6.156 1.00 1.00 C ATOM 280 C LEU A 20 3.246 4.821 5.763 1.00 1.00 C ATOM 281 O LEU A 20 3.034 5.935 5.324 1.00 1.00 O ATOM 282 CB LEU A 20 5.184 3.323 5.219 1.00 1.00 C ATOM 283 CG LEU A 20 6.690 3.024 5.441 1.00 1.00 C ATOM 284 CD1 LEU A 20 7.067 1.832 4.550 1.00 1.00 C ATOM 285 CD2 LEU A 20 7.557 4.240 5.053 1.00 1.00 C ATOM 0 H LEU A 20 5.122 2.903 7.554 1.00 1.00 H new ATOM 0 HA LEU A 20 5.186 5.368 6.092 1.00 1.00 H new ATOM 0 HB2 LEU A 20 4.607 2.411 5.373 1.00 1.00 H new ATOM 0 HB3 LEU A 20 5.024 3.631 4.186 1.00 1.00 H new ATOM 0 HG LEU A 20 6.866 2.803 6.494 1.00 1.00 H new ATOM 0 HD11 LEU A 20 8.123 1.597 4.684 1.00 1.00 H new ATOM 0 HD12 LEU A 20 6.465 0.966 4.826 1.00 1.00 H new ATOM 0 HD13 LEU A 20 6.881 2.085 3.506 1.00 1.00 H new ATOM 0 HD21 LEU A 20 8.608 4.005 5.218 1.00 1.00 H new ATOM 0 HD22 LEU A 20 7.399 4.479 4.001 1.00 1.00 H new ATOM 0 HD23 LEU A 20 7.277 5.097 5.665 1.00 1.00 H new ATOM 297 N PHE A 21 2.317 3.921 5.931 1.00 1.00 N ATOM 298 CA PHE A 21 0.907 4.147 5.590 1.00 1.00 C ATOM 299 C PHE A 21 0.047 4.387 6.826 1.00 1.00 C ATOM 300 O PHE A 21 -0.766 5.284 6.861 1.00 1.00 O ATOM 301 CB PHE A 21 0.530 2.901 4.824 1.00 1.00 C ATOM 302 CG PHE A 21 1.517 2.697 3.654 1.00 1.00 C ATOM 303 CD1 PHE A 21 1.275 3.280 2.425 1.00 1.00 C ATOM 304 CD2 PHE A 21 2.670 1.956 3.827 1.00 1.00 C ATOM 305 CE1 PHE A 21 2.173 3.124 1.393 1.00 1.00 C ATOM 306 CE2 PHE A 21 3.570 1.798 2.798 1.00 1.00 C ATOM 307 CZ PHE A 21 3.320 2.383 1.581 1.00 1.00 C ATOM 0 H PHE A 21 2.502 2.993 6.312 1.00 1.00 H new ATOM 0 HA PHE A 21 0.746 5.050 5.001 1.00 1.00 H new ATOM 0 HB2 PHE A 21 0.550 2.035 5.485 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -0.488 2.989 4.444 1.00 1.00 H new ATOM 0 HD1 PHE A 21 0.377 3.861 2.273 1.00 1.00 H new ATOM 0 HD2 PHE A 21 2.868 1.494 4.783 1.00 1.00 H new ATOM 0 HE1 PHE A 21 1.978 3.583 0.435 1.00 1.00 H new ATOM 0 HE2 PHE A 21 4.468 1.217 2.947 1.00 1.00 H new ATOM 0 HZ PHE A 21 4.023 2.262 0.770 1.00 1.00 H new ATOM 317 N GLY A 22 0.279 3.552 7.800 1.00 1.00 N ATOM 318 CA GLY A 22 -0.453 3.608 9.093 1.00 1.00 C ATOM 319 C GLY A 22 -1.192 2.287 9.281 1.00 1.00 C ATOM 320 O GLY A 22 -2.225 2.252 9.921 1.00 1.00 O ATOM 0 H GLY A 22 0.973 2.806 7.748 1.00 1.00 H new ATOM 0 HA2 GLY A 22 0.242 3.775 9.916 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -1.156 4.441 9.096 1.00 1.00 H new ATOM 324 N THR A 23 -0.637 1.239 8.713 1.00 1.00 N ATOM 325 CA THR A 23 -1.275 -0.106 8.833 1.00 1.00 C ATOM 326 C THR A 23 -0.316 -1.104 9.487 1.00 1.00 C ATOM 327 O THR A 23 0.871 -1.018 9.305 1.00 1.00 O ATOM 328 CB THR A 23 -1.666 -0.650 7.427 1.00 1.00 C ATOM 329 OG1 THR A 23 -1.227 0.298 6.466 1.00 1.00 O ATOM 330 CG2 THR A 23 -3.189 -0.731 7.261 1.00 1.00 C ATOM 0 H THR A 23 0.228 1.261 8.174 1.00 1.00 H new ATOM 0 HA THR A 23 -2.166 0.006 9.450 1.00 1.00 H new ATOM 0 HB THR A 23 -1.223 -1.638 7.307 1.00 1.00 H new ATOM 0 HG1 THR A 23 -0.407 -0.026 6.038 1.00 1.00 H new ATOM 0 HG21 THR A 23 -3.427 -1.114 6.269 1.00 1.00 H new ATOM 0 HG22 THR A 23 -3.602 -1.399 8.017 1.00 1.00 H new ATOM 0 HG23 THR A 23 -3.621 0.263 7.379 1.00 1.00 H new ATOM 338 N TYR A 24 -0.875 -2.033 10.222 1.00 1.00 N ATOM 339 CA TYR A 24 -0.034 -3.071 10.906 1.00 1.00 C ATOM 340 C TYR A 24 -0.349 -4.404 10.200 1.00 1.00 C ATOM 341 O TYR A 24 -0.139 -5.478 10.730 1.00 1.00 O ATOM 342 CB TYR A 24 -0.431 -3.124 12.409 1.00 1.00 C ATOM 343 CG TYR A 24 0.831 -3.234 13.269 1.00 1.00 C ATOM 344 CD1 TYR A 24 1.605 -2.114 13.476 1.00 1.00 C ATOM 345 CD2 TYR A 24 1.230 -4.431 13.831 1.00 1.00 C ATOM 346 CE1 TYR A 24 2.756 -2.174 14.225 1.00 1.00 C ATOM 347 CE2 TYR A 24 2.384 -4.496 14.585 1.00 1.00 C ATOM 348 CZ TYR A 24 3.155 -3.365 14.786 1.00 1.00 C ATOM 349 OH TYR A 24 4.311 -3.435 15.536 1.00 1.00 O ATOM 0 H TYR A 24 -1.879 -2.120 10.380 1.00 1.00 H new ATOM 0 HA TYR A 24 1.033 -2.854 10.851 1.00 1.00 H new ATOM 0 HB2 TYR A 24 -0.991 -2.229 12.680 1.00 1.00 H new ATOM 0 HB3 TYR A 24 -1.085 -3.977 12.593 1.00 1.00 H new ATOM 0 HD1 TYR A 24 1.302 -1.172 13.042 1.00 1.00 H new ATOM 0 HD2 TYR A 24 0.636 -5.320 13.680 1.00 1.00 H new ATOM 0 HE1 TYR A 24 3.349 -1.284 14.373 1.00 1.00 H new ATOM 0 HE2 TYR A 24 2.687 -5.436 15.021 1.00 1.00 H new ATOM 0 HH TYR A 24 4.439 -4.353 15.856 1.00 1.00 H new ATOM 359 N ARG A 25 -0.848 -4.255 8.997 1.00 1.00 N ATOM 360 CA ARG A 25 -1.241 -5.350 8.100 1.00 1.00 C ATOM 361 C ARG A 25 -0.321 -5.305 6.871 1.00 1.00 C ATOM 362 O ARG A 25 -0.762 -4.998 5.780 1.00 1.00 O ATOM 363 CB ARG A 25 -2.682 -5.082 7.754 1.00 1.00 C ATOM 364 CG ARG A 25 -3.619 -5.369 8.943 1.00 1.00 C ATOM 365 CD ARG A 25 -5.074 -5.068 8.525 1.00 1.00 C ATOM 366 NE ARG A 25 -5.170 -3.628 8.126 1.00 1.00 N ATOM 367 CZ ARG A 25 -5.579 -3.297 6.930 1.00 1.00 C ATOM 368 NH1 ARG A 25 -4.808 -3.526 5.900 1.00 1.00 N ATOM 369 NH2 ARG A 25 -6.751 -2.743 6.800 1.00 1.00 N ATOM 0 H ARG A 25 -1.004 -3.335 8.586 1.00 1.00 H new ATOM 0 HA ARG A 25 -1.147 -6.344 8.538 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -2.794 -4.043 7.445 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -2.973 -5.700 6.905 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -3.525 -6.410 9.253 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -3.339 -4.755 9.799 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -5.370 -5.711 7.696 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -5.755 -5.278 9.350 1.00 1.00 H new ATOM 0 HE ARG A 25 -4.914 -2.900 8.793 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -3.895 -3.960 6.033 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -5.120 -3.271 4.963 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -7.330 -2.575 7.623 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -7.090 -2.477 5.875 1.00 1.00 H new ATOM 383 N GLY A 26 0.923 -5.606 7.091 1.00 1.00 N ATOM 384 CA GLY A 26 1.936 -5.609 6.012 1.00 1.00 C ATOM 385 C GLY A 26 2.490 -7.023 5.895 1.00 1.00 C ATOM 386 O GLY A 26 2.325 -7.853 6.766 1.00 1.00 O ATOM 0 H GLY A 26 1.290 -5.859 8.009 1.00 1.00 H new ATOM 0 HA2 GLY A 26 1.490 -5.295 5.069 1.00 1.00 H new ATOM 0 HA3 GLY A 26 2.736 -4.903 6.237 1.00 1.00 H new ATOM 390 N LYS A 27 3.137 -7.231 4.789 1.00 1.00 N ATOM 391 CA LYS A 27 3.754 -8.558 4.489 1.00 1.00 C ATOM 392 C LYS A 27 5.191 -8.442 3.970 1.00 1.00 C ATOM 393 O LYS A 27 5.580 -7.431 3.422 1.00 1.00 O ATOM 394 CB LYS A 27 2.867 -9.270 3.438 1.00 1.00 C ATOM 395 CG LYS A 27 2.700 -10.751 3.792 1.00 1.00 C ATOM 396 CD LYS A 27 1.769 -10.848 5.025 1.00 1.00 C ATOM 397 CE LYS A 27 1.718 -12.284 5.523 1.00 1.00 C ATOM 398 NZ LYS A 27 1.127 -13.184 4.492 1.00 1.00 N ATOM 0 H LYS A 27 3.270 -6.527 4.063 1.00 1.00 H new ATOM 0 HA LYS A 27 3.808 -9.130 5.415 1.00 1.00 H new ATOM 0 HB2 LYS A 27 1.890 -8.789 3.392 1.00 1.00 H new ATOM 0 HB3 LYS A 27 3.316 -9.175 2.450 1.00 1.00 H new ATOM 0 HG2 LYS A 27 2.275 -11.298 2.950 1.00 1.00 H new ATOM 0 HG3 LYS A 27 3.668 -11.202 4.010 1.00 1.00 H new ATOM 0 HD2 LYS A 27 2.130 -10.192 5.817 1.00 1.00 H new ATOM 0 HD3 LYS A 27 0.767 -10.509 4.763 1.00 1.00 H new ATOM 0 HE2 LYS A 27 2.723 -12.622 5.773 1.00 1.00 H new ATOM 0 HE3 LYS A 27 1.127 -12.335 6.438 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 0.962 -14.124 4.905 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 0.224 -12.787 4.161 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 1.782 -13.270 3.689 1.00 1.00 H new ATOM 412 N CYS A 28 5.936 -9.502 4.162 1.00 1.00 N ATOM 413 CA CYS A 28 7.356 -9.567 3.710 1.00 1.00 C ATOM 414 C CYS A 28 7.503 -10.489 2.494 1.00 1.00 C ATOM 415 O CYS A 28 7.203 -11.666 2.572 1.00 1.00 O ATOM 416 CB CYS A 28 8.190 -10.099 4.841 1.00 1.00 C ATOM 417 SG CYS A 28 9.919 -10.496 4.487 1.00 1.00 S ATOM 0 H CYS A 28 5.607 -10.348 4.627 1.00 1.00 H new ATOM 0 HA CYS A 28 7.686 -8.569 3.423 1.00 1.00 H new ATOM 0 HB2 CYS A 28 8.171 -9.365 5.647 1.00 1.00 H new ATOM 0 HB3 CYS A 28 7.708 -11.001 5.219 1.00 1.00 H new ATOM 422 N MET A 29 7.958 -9.919 1.405 1.00 1.00 N ATOM 423 CA MET A 29 8.150 -10.708 0.148 1.00 1.00 C ATOM 424 C MET A 29 9.308 -10.092 -0.613 1.00 1.00 C ATOM 425 O MET A 29 9.549 -8.908 -0.493 1.00 1.00 O ATOM 426 CB MET A 29 6.850 -10.677 -0.687 1.00 1.00 C ATOM 427 CG MET A 29 6.348 -9.248 -0.939 1.00 1.00 C ATOM 428 SD MET A 29 4.837 -9.110 -1.926 1.00 1.00 S ATOM 429 CE MET A 29 3.665 -9.711 -0.682 1.00 1.00 C ATOM 0 H MET A 29 8.207 -8.932 1.333 1.00 1.00 H new ATOM 0 HA MET A 29 8.375 -11.751 0.369 1.00 1.00 H new ATOM 0 HB2 MET A 29 7.024 -11.172 -1.643 1.00 1.00 H new ATOM 0 HB3 MET A 29 6.076 -11.245 -0.170 1.00 1.00 H new ATOM 0 HG2 MET A 29 6.176 -8.768 0.024 1.00 1.00 H new ATOM 0 HG3 MET A 29 7.139 -8.687 -1.438 1.00 1.00 H new ATOM 0 HE1 MET A 29 2.646 -9.556 -1.037 1.00 1.00 H new ATOM 0 HE2 MET A 29 3.831 -10.774 -0.510 1.00 1.00 H new ATOM 0 HE3 MET A 29 3.812 -9.165 0.250 1.00 1.00 H new ATOM 439 N ASN A 30 9.979 -10.906 -1.391 1.00 1.00 N ATOM 440 CA ASN A 30 11.152 -10.437 -2.202 1.00 1.00 C ATOM 441 C ASN A 30 12.094 -9.689 -1.238 1.00 1.00 C ATOM 442 O ASN A 30 12.581 -8.608 -1.507 1.00 1.00 O ATOM 443 CB ASN A 30 10.643 -9.501 -3.318 1.00 1.00 C ATOM 444 CG ASN A 30 9.577 -10.218 -4.155 1.00 1.00 C ATOM 445 OD1 ASN A 30 9.839 -11.207 -4.810 1.00 1.00 O ATOM 446 ND2 ASN A 30 8.361 -9.745 -4.154 1.00 1.00 N ATOM 0 H ASN A 30 9.760 -11.896 -1.502 1.00 1.00 H new ATOM 0 HA ASN A 30 11.683 -11.265 -2.672 1.00 1.00 H new ATOM 0 HB2 ASN A 30 10.225 -8.594 -2.881 1.00 1.00 H new ATOM 0 HB3 ASN A 30 11.473 -9.195 -3.955 1.00 1.00 H new ATOM 0 HD21 ASN A 30 7.634 -10.205 -4.702 1.00 1.00 H new ATOM 0 HD22 ASN A 30 8.137 -8.915 -3.605 1.00 1.00 H new ATOM 453 N SER A 31 12.299 -10.350 -0.124 1.00 1.00 N ATOM 454 CA SER A 31 13.163 -9.860 0.987 1.00 1.00 C ATOM 455 C SER A 31 12.920 -8.382 1.357 1.00 1.00 C ATOM 456 O SER A 31 13.800 -7.745 1.899 1.00 1.00 O ATOM 457 CB SER A 31 14.641 -10.065 0.578 1.00 1.00 C ATOM 458 OG SER A 31 14.748 -11.466 0.365 1.00 1.00 O ATOM 0 H SER A 31 11.876 -11.259 0.064 1.00 1.00 H new ATOM 0 HA SER A 31 12.911 -10.435 1.878 1.00 1.00 H new ATOM 0 HB2 SER A 31 14.887 -9.504 -0.324 1.00 1.00 H new ATOM 0 HB3 SER A 31 15.322 -9.727 1.359 1.00 1.00 H new ATOM 0 HG SER A 31 15.664 -11.687 0.097 1.00 1.00 H new ATOM 464 N LYS A 32 11.738 -7.885 1.064 1.00 1.00 N ATOM 465 CA LYS A 32 11.410 -6.459 1.392 1.00 1.00 C ATOM 466 C LYS A 32 9.996 -6.393 1.968 1.00 1.00 C ATOM 467 O LYS A 32 9.162 -7.222 1.647 1.00 1.00 O ATOM 468 CB LYS A 32 11.498 -5.570 0.117 1.00 1.00 C ATOM 469 CG LYS A 32 10.456 -5.953 -0.953 1.00 1.00 C ATOM 470 CD LYS A 32 10.498 -4.891 -2.074 1.00 1.00 C ATOM 471 CE LYS A 32 9.429 -5.203 -3.138 1.00 1.00 C ATOM 472 NZ LYS A 32 9.743 -6.481 -3.836 1.00 1.00 N ATOM 0 H LYS A 32 10.987 -8.407 0.612 1.00 1.00 H new ATOM 0 HA LYS A 32 12.128 -6.087 2.122 1.00 1.00 H new ATOM 0 HB2 LYS A 32 11.357 -4.526 0.397 1.00 1.00 H new ATOM 0 HB3 LYS A 32 12.497 -5.653 -0.310 1.00 1.00 H new ATOM 0 HG2 LYS A 32 10.674 -6.941 -1.358 1.00 1.00 H new ATOM 0 HG3 LYS A 32 9.460 -6.001 -0.513 1.00 1.00 H new ATOM 0 HD2 LYS A 32 10.326 -3.900 -1.654 1.00 1.00 H new ATOM 0 HD3 LYS A 32 11.486 -4.875 -2.534 1.00 1.00 H new ATOM 0 HE2 LYS A 32 8.448 -5.271 -2.667 1.00 1.00 H new ATOM 0 HE3 LYS A 32 9.380 -4.389 -3.862 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 9.748 -6.323 -4.864 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 10.678 -6.821 -3.533 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 9.022 -7.192 -3.599 1.00 1.00 H new ATOM 486 N CYS A 33 9.758 -5.411 2.804 1.00 1.00 N ATOM 487 CA CYS A 33 8.395 -5.294 3.403 1.00 1.00 C ATOM 488 C CYS A 33 7.335 -4.810 2.396 1.00 1.00 C ATOM 489 O CYS A 33 7.649 -4.301 1.336 1.00 1.00 O ATOM 490 CB CYS A 33 8.503 -4.342 4.613 1.00 1.00 C ATOM 491 SG CYS A 33 6.985 -3.862 5.472 1.00 1.00 S ATOM 0 H CYS A 33 10.432 -4.702 3.091 1.00 1.00 H new ATOM 0 HA CYS A 33 8.054 -6.281 3.717 1.00 1.00 H new ATOM 0 HB2 CYS A 33 9.164 -4.808 5.344 1.00 1.00 H new ATOM 0 HB3 CYS A 33 8.995 -3.430 4.274 1.00 1.00 H new ATOM 496 N ARG A 34 6.101 -5.009 2.761 1.00 1.00 N ATOM 497 CA ARG A 34 4.942 -4.595 1.935 1.00 1.00 C ATOM 498 C ARG A 34 3.859 -4.105 2.895 1.00 1.00 C ATOM 499 O ARG A 34 3.771 -4.561 4.018 1.00 1.00 O ATOM 500 CB ARG A 34 4.414 -5.782 1.168 1.00 1.00 C ATOM 501 CG ARG A 34 3.382 -5.326 0.174 1.00 1.00 C ATOM 502 CD ARG A 34 2.727 -6.539 -0.439 1.00 1.00 C ATOM 503 NE ARG A 34 1.733 -6.001 -1.390 1.00 1.00 N ATOM 504 CZ ARG A 34 0.459 -6.225 -1.217 1.00 1.00 C ATOM 505 NH1 ARG A 34 -0.024 -7.389 -1.542 1.00 1.00 N ATOM 506 NH2 ARG A 34 -0.271 -5.270 -0.724 1.00 1.00 N ATOM 0 H ARG A 34 5.842 -5.462 3.637 1.00 1.00 H new ATOM 0 HA ARG A 34 5.231 -3.817 1.228 1.00 1.00 H new ATOM 0 HB2 ARG A 34 5.231 -6.287 0.652 1.00 1.00 H new ATOM 0 HB3 ARG A 34 3.976 -6.505 1.855 1.00 1.00 H new ATOM 0 HG2 ARG A 34 2.635 -4.702 0.665 1.00 1.00 H new ATOM 0 HG3 ARG A 34 3.848 -4.717 -0.601 1.00 1.00 H new ATOM 0 HD2 ARG A 34 3.459 -7.167 -0.947 1.00 1.00 H new ATOM 0 HD3 ARG A 34 2.250 -7.156 0.322 1.00 1.00 H new ATOM 0 HE ARG A 34 2.045 -5.449 -2.189 1.00 1.00 H new ATOM 0 HH11 ARG A 34 0.591 -8.107 -1.925 1.00 1.00 H new ATOM 0 HH12 ARG A 34 -1.017 -7.583 -1.414 1.00 1.00 H new ATOM 0 HH21 ARG A 34 0.155 -4.375 -0.484 1.00 1.00 H new ATOM 0 HH22 ARG A 34 -1.270 -5.415 -0.577 1.00 1.00 H new ATOM 520 N CYS A 35 3.073 -3.193 2.398 1.00 1.00 N ATOM 521 CA CYS A 35 1.955 -2.610 3.199 1.00 1.00 C ATOM 522 C CYS A 35 0.687 -2.764 2.350 1.00 1.00 C ATOM 523 O CYS A 35 0.766 -3.102 1.184 1.00 1.00 O ATOM 524 CB CYS A 35 2.209 -1.119 3.489 1.00 1.00 C ATOM 525 SG CYS A 35 1.211 -0.411 4.820 1.00 1.00 S ATOM 0 H CYS A 35 3.158 -2.818 1.453 1.00 1.00 H new ATOM 0 HA CYS A 35 1.863 -3.118 4.159 1.00 1.00 H new ATOM 0 HB2 CYS A 35 3.262 -0.988 3.738 1.00 1.00 H new ATOM 0 HB3 CYS A 35 2.024 -0.552 2.577 1.00 1.00 H new ATOM 530 N TYR A 36 -0.441 -2.517 2.948 1.00 1.00 N ATOM 531 CA TYR A 36 -1.730 -2.638 2.213 1.00 1.00 C ATOM 532 C TYR A 36 -2.532 -1.335 2.306 1.00 1.00 C ATOM 533 O TYR A 36 -2.747 -0.704 1.289 1.00 1.00 O ATOM 534 CB TYR A 36 -2.478 -3.843 2.831 1.00 1.00 C ATOM 535 CG TYR A 36 -1.751 -5.155 2.437 1.00 1.00 C ATOM 536 CD1 TYR A 36 -0.488 -5.452 2.922 1.00 1.00 C ATOM 537 CD2 TYR A 36 -2.347 -6.061 1.580 1.00 1.00 C ATOM 538 CE1 TYR A 36 0.156 -6.608 2.562 1.00 1.00 C ATOM 539 CE2 TYR A 36 -1.693 -7.223 1.217 1.00 1.00 C ATOM 540 CZ TYR A 36 -0.431 -7.506 1.708 1.00 1.00 C ATOM 541 OH TYR A 36 0.210 -8.666 1.338 1.00 1.00 O ATOM 0 H TYR A 36 -0.528 -2.234 3.924 1.00 1.00 H new ATOM 0 HA TYR A 36 -1.573 -2.808 1.148 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -2.514 -3.746 3.916 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -3.509 -3.865 2.478 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -0.002 -4.761 3.595 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -3.334 -5.859 1.190 1.00 1.00 H new ATOM 0 HE1 TYR A 36 1.140 -6.814 2.957 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -2.172 -7.918 0.543 1.00 1.00 H new ATOM 0 HH TYR A 36 -0.363 -9.176 0.728 1.00 1.00 H new ATOM 551 N SER A 37 -2.938 -1.001 3.513 1.00 1.00 N ATOM 552 CA SER A 37 -3.737 0.220 3.863 1.00 1.00 C ATOM 553 C SER A 37 -5.236 -0.160 3.940 1.00 1.00 C ATOM 554 O SER A 37 -6.028 0.304 3.137 1.00 1.00 O ATOM 555 CB SER A 37 -3.510 1.364 2.793 1.00 1.00 C ATOM 556 OG SER A 37 -4.170 2.487 3.361 1.00 1.00 O ATOM 557 OXT SER A 37 -5.515 -0.940 4.832 1.00 1.00 O ATOM 0 H SER A 37 -2.727 -1.575 4.329 1.00 1.00 H new ATOM 0 HA SER A 37 -3.408 0.599 4.831 1.00 1.00 H new ATOM 0 HB2 SER A 37 -2.450 1.560 2.634 1.00 1.00 H new ATOM 0 HB3 SER A 37 -3.933 1.097 1.825 1.00 1.00 H new ATOM 0 HG SER A 37 -4.081 3.257 2.761 1.00 1.00 H new TER 563 SER A 37