USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 276 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 8 THR OG1 : rot 180:sc= -0.219 USER MOD Set 1.2: A 12 GLN :FLIP amide:sc= -0.0517 F(o=-0.86,f=-0.27) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.0552 (180deg=-0.0552) USER MOD Single : A 3 THR OG1 : rot -64:sc= 0.54 USER MOD Single : A 6 LYS NZ :NH3+ -143:sc= -5.11! (180deg=-6.55!) USER MOD Single : A 10 SER OG : rot 180:sc= -0.0549 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -2.71! C(o=-2.7!,f=-2.7!) USER MOD Single : A 20 MET CE :methyl -164:sc= -1.36! (180deg=-1.76) USER MOD Single : A 23 LYS NZ :NH3+ -164:sc= 1.05 (180deg=0.846) USER MOD Single : A 25 ASN : amide:sc= -0.227 K(o=-0.23,f=-1.6) USER MOD Single : A 27 LYS NZ :NH3+ -115:sc= -0.243 (180deg=-0.796) USER MOD Single : A 29 MET CE :methyl -130:sc= -0.762 (180deg=-6.71!) USER MOD Single : A 30 ASN : amide:sc= -0.941 K(o=-0.94,f=-2.2) USER MOD Single : A 32 LYS NZ :NH3+ -162:sc= -0.0563 (180deg=-0.422) USER MOD Single : A 36 TYR OH : rot 173:sc= -1.44! USER MOD Single : A 37 SER OG : rot -35:sc= 0.738 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 3.223 -0.877 1.342 1.00 1.00 N HETATM 2 CA PCA A 1 3.222 -0.616 -0.115 1.00 1.00 C HETATM 3 CB PCA A 1 1.747 -0.677 -0.489 1.00 1.00 C HETATM 4 CG PCA A 1 1.195 -1.677 0.533 1.00 1.00 C HETATM 5 CD PCA A 1 2.124 -1.456 1.736 1.00 1.00 C HETATM 6 OE PCA A 1 1.853 -1.783 2.875 1.00 1.00 O HETATM 7 C PCA A 1 3.885 0.718 -0.451 1.00 1.00 C HETATM 8 O PCA A 1 4.435 1.378 0.400 1.00 1.00 O HETATM 0 H2 PCA A 1 2.765 -1.791 1.531 1.00 1.00 H new HETATM 0 HA PCA A 1 3.808 -1.337 -0.684 1.00 1.00 H new HETATM 0 HB2 PCA A 1 1.265 0.297 -0.406 1.00 1.00 H new HETATM 0 HB3 PCA A 1 1.601 -1.019 -1.514 1.00 1.00 H new HETATM 0 HG2 PCA A 1 0.153 -1.474 0.780 1.00 1.00 H new HETATM 0 HG3 PCA A 1 1.241 -2.702 0.166 1.00 1.00 H new ATOM 15 N PHE A 2 3.815 1.073 -1.709 1.00 1.00 N ATOM 16 CA PHE A 2 4.381 2.323 -2.236 1.00 1.00 C ATOM 17 C PHE A 2 3.226 3.211 -2.728 1.00 1.00 C ATOM 18 O PHE A 2 2.121 2.738 -2.915 1.00 1.00 O ATOM 19 CB PHE A 2 5.285 1.882 -3.336 1.00 1.00 C ATOM 20 CG PHE A 2 6.642 1.426 -2.779 1.00 1.00 C ATOM 21 CD1 PHE A 2 7.581 2.356 -2.377 1.00 1.00 C ATOM 22 CD2 PHE A 2 6.942 0.080 -2.670 1.00 1.00 C ATOM 23 CE1 PHE A 2 8.799 1.950 -1.870 1.00 1.00 C ATOM 24 CE2 PHE A 2 8.160 -0.319 -2.163 1.00 1.00 C ATOM 25 CZ PHE A 2 9.089 0.608 -1.763 1.00 1.00 C ATOM 0 H PHE A 2 3.358 0.503 -2.421 1.00 1.00 H new ATOM 0 HA PHE A 2 4.933 2.916 -1.507 1.00 1.00 H new ATOM 0 HB2 PHE A 2 4.821 1.065 -3.888 1.00 1.00 H new ATOM 0 HB3 PHE A 2 5.433 2.700 -4.041 1.00 1.00 H new ATOM 0 HD1 PHE A 2 7.360 3.410 -2.460 1.00 1.00 H new ATOM 0 HD2 PHE A 2 6.220 -0.660 -2.983 1.00 1.00 H new ATOM 0 HE1 PHE A 2 9.525 2.686 -1.557 1.00 1.00 H new ATOM 0 HE2 PHE A 2 8.385 -1.372 -2.080 1.00 1.00 H new ATOM 0 HZ PHE A 2 10.041 0.287 -1.367 1.00 1.00 H new ATOM 35 N THR A 3 3.522 4.472 -2.918 1.00 1.00 N ATOM 36 CA THR A 3 2.483 5.441 -3.402 1.00 1.00 C ATOM 37 C THR A 3 3.045 6.336 -4.510 1.00 1.00 C ATOM 38 O THR A 3 4.234 6.353 -4.770 1.00 1.00 O ATOM 39 CB THR A 3 2.002 6.341 -2.235 1.00 1.00 C ATOM 40 OG1 THR A 3 3.148 7.092 -1.859 1.00 1.00 O ATOM 41 CG2 THR A 3 1.617 5.513 -0.988 1.00 1.00 C ATOM 0 H THR A 3 4.444 4.878 -2.758 1.00 1.00 H new ATOM 0 HA THR A 3 1.647 4.861 -3.794 1.00 1.00 H new ATOM 0 HB THR A 3 1.139 6.926 -2.552 1.00 1.00 H new ATOM 0 HG1 THR A 3 3.838 6.486 -1.517 1.00 1.00 H new ATOM 0 HG21 THR A 3 1.286 6.183 -0.194 1.00 1.00 H new ATOM 0 HG22 THR A 3 0.810 4.825 -1.243 1.00 1.00 H new ATOM 0 HG23 THR A 3 2.483 4.946 -0.646 1.00 1.00 H new ATOM 49 N ASP A 4 2.144 7.054 -5.123 1.00 1.00 N ATOM 50 CA ASP A 4 2.422 7.991 -6.213 1.00 1.00 C ATOM 51 C ASP A 4 1.997 9.400 -5.740 1.00 1.00 C ATOM 52 O ASP A 4 1.712 10.265 -6.546 1.00 1.00 O ATOM 53 CB ASP A 4 1.606 7.477 -7.377 1.00 1.00 C ATOM 54 CG ASP A 4 0.190 7.027 -6.944 1.00 1.00 C ATOM 55 OD1 ASP A 4 -0.566 7.904 -6.575 1.00 1.00 O ATOM 56 OD2 ASP A 4 -0.032 5.832 -7.002 1.00 1.00 O ATOM 0 H ASP A 4 1.155 7.012 -4.879 1.00 1.00 H new ATOM 0 HA ASP A 4 3.470 8.063 -6.505 1.00 1.00 H new ATOM 0 HB2 ASP A 4 1.522 8.258 -8.133 1.00 1.00 H new ATOM 0 HB3 ASP A 4 2.126 6.639 -7.841 1.00 1.00 H new ATOM 61 N VAL A 5 1.972 9.581 -4.440 1.00 1.00 N ATOM 62 CA VAL A 5 1.578 10.894 -3.836 1.00 1.00 C ATOM 63 C VAL A 5 2.726 11.401 -2.954 1.00 1.00 C ATOM 64 O VAL A 5 3.420 10.621 -2.332 1.00 1.00 O ATOM 65 CB VAL A 5 0.293 10.678 -2.997 1.00 1.00 C ATOM 66 CG1 VAL A 5 -0.166 12.012 -2.366 1.00 1.00 C ATOM 67 CG2 VAL A 5 -0.827 10.124 -3.893 1.00 1.00 C ATOM 0 H VAL A 5 2.213 8.860 -3.760 1.00 1.00 H new ATOM 0 HA VAL A 5 1.380 11.637 -4.609 1.00 1.00 H new ATOM 0 HB VAL A 5 0.511 9.965 -2.202 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -1.070 11.845 -1.780 1.00 1.00 H new ATOM 0 HG12 VAL A 5 0.621 12.398 -1.718 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -0.374 12.735 -3.155 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -1.728 9.974 -3.298 1.00 1.00 H new ATOM 0 HG22 VAL A 5 -1.035 10.832 -4.695 1.00 1.00 H new ATOM 0 HG23 VAL A 5 -0.513 9.172 -4.322 1.00 1.00 H new ATOM 77 N LYS A 6 2.879 12.701 -2.935 1.00 1.00 N ATOM 78 CA LYS A 6 3.962 13.325 -2.116 1.00 1.00 C ATOM 79 C LYS A 6 3.684 13.236 -0.606 1.00 1.00 C ATOM 80 O LYS A 6 2.564 12.982 -0.205 1.00 1.00 O ATOM 81 CB LYS A 6 4.116 14.805 -2.582 1.00 1.00 C ATOM 82 CG LYS A 6 2.817 15.659 -2.428 1.00 1.00 C ATOM 83 CD LYS A 6 2.490 16.150 -0.979 1.00 1.00 C ATOM 84 CE LYS A 6 3.541 17.151 -0.442 1.00 1.00 C ATOM 85 NZ LYS A 6 4.817 16.469 -0.091 1.00 1.00 N ATOM 0 H LYS A 6 2.298 13.359 -3.454 1.00 1.00 H new ATOM 0 HA LYS A 6 4.892 12.779 -2.272 1.00 1.00 H new ATOM 0 HB2 LYS A 6 4.916 15.274 -2.010 1.00 1.00 H new ATOM 0 HB3 LYS A 6 4.423 14.816 -3.628 1.00 1.00 H new ATOM 0 HG2 LYS A 6 2.900 16.531 -3.076 1.00 1.00 H new ATOM 0 HG3 LYS A 6 1.974 15.071 -2.791 1.00 1.00 H new ATOM 0 HD2 LYS A 6 1.507 16.621 -0.971 1.00 1.00 H new ATOM 0 HD3 LYS A 6 2.437 15.290 -0.311 1.00 1.00 H new ATOM 0 HE2 LYS A 6 3.732 17.917 -1.193 1.00 1.00 H new ATOM 0 HE3 LYS A 6 3.145 17.659 0.438 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 5.223 16.909 0.759 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 4.633 15.462 0.095 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 5.487 16.558 -0.881 1.00 1.00 H new ATOM 99 N CYS A 7 4.713 13.442 0.173 1.00 1.00 N ATOM 100 CA CYS A 7 4.563 13.389 1.661 1.00 1.00 C ATOM 101 C CYS A 7 5.430 14.446 2.346 1.00 1.00 C ATOM 102 O CYS A 7 6.382 14.939 1.769 1.00 1.00 O ATOM 103 CB CYS A 7 4.952 11.984 2.153 1.00 1.00 C ATOM 104 SG CYS A 7 6.530 11.274 1.621 1.00 1.00 S ATOM 0 H CYS A 7 5.656 13.646 -0.157 1.00 1.00 H new ATOM 0 HA CYS A 7 3.525 13.599 1.917 1.00 1.00 H new ATOM 0 HB2 CYS A 7 4.951 12.005 3.243 1.00 1.00 H new ATOM 0 HB3 CYS A 7 4.162 11.298 1.847 1.00 1.00 H new ATOM 109 N THR A 8 5.061 14.754 3.565 1.00 1.00 N ATOM 110 CA THR A 8 5.762 15.743 4.397 1.00 1.00 C ATOM 111 C THR A 8 5.997 15.123 5.784 1.00 1.00 C ATOM 112 O THR A 8 5.851 15.765 6.805 1.00 1.00 O ATOM 113 CB THR A 8 4.893 17.039 4.493 1.00 1.00 C ATOM 114 OG1 THR A 8 3.659 16.627 5.067 1.00 1.00 O ATOM 115 CG2 THR A 8 4.524 17.585 3.098 1.00 1.00 C ATOM 0 H THR A 8 4.257 14.328 4.027 1.00 1.00 H new ATOM 0 HA THR A 8 6.724 16.013 3.962 1.00 1.00 H new ATOM 0 HB THR A 8 5.440 17.799 5.051 1.00 1.00 H new ATOM 0 HG1 THR A 8 3.065 17.401 5.156 1.00 1.00 H new ATOM 0 HG21 THR A 8 3.920 18.486 3.208 1.00 1.00 H new ATOM 0 HG22 THR A 8 5.434 17.823 2.548 1.00 1.00 H new ATOM 0 HG23 THR A 8 3.956 16.832 2.551 1.00 1.00 H new ATOM 123 N GLY A 9 6.361 13.865 5.749 1.00 1.00 N ATOM 124 CA GLY A 9 6.637 13.083 6.994 1.00 1.00 C ATOM 125 C GLY A 9 5.577 11.986 7.143 1.00 1.00 C ATOM 126 O GLY A 9 4.608 11.961 6.407 1.00 1.00 O ATOM 0 H GLY A 9 6.481 13.334 4.886 1.00 1.00 H new ATOM 0 HA2 GLY A 9 7.632 12.640 6.947 1.00 1.00 H new ATOM 0 HA3 GLY A 9 6.621 13.741 7.863 1.00 1.00 H new ATOM 130 N SER A 10 5.797 11.111 8.093 1.00 1.00 N ATOM 131 CA SER A 10 4.859 9.995 8.358 1.00 1.00 C ATOM 132 C SER A 10 3.394 10.458 8.461 1.00 1.00 C ATOM 133 O SER A 10 2.567 10.023 7.688 1.00 1.00 O ATOM 134 CB SER A 10 5.329 9.310 9.653 1.00 1.00 C ATOM 135 OG SER A 10 5.349 10.329 10.644 1.00 1.00 O ATOM 0 H SER A 10 6.611 11.131 8.707 1.00 1.00 H new ATOM 0 HA SER A 10 4.874 9.297 7.521 1.00 1.00 H new ATOM 0 HB2 SER A 10 4.654 8.503 9.936 1.00 1.00 H new ATOM 0 HB3 SER A 10 6.318 8.869 9.526 1.00 1.00 H new ATOM 0 HG SER A 10 5.642 9.949 11.498 1.00 1.00 H new ATOM 141 N LYS A 11 3.123 11.322 9.407 1.00 1.00 N ATOM 142 CA LYS A 11 1.762 11.880 9.650 1.00 1.00 C ATOM 143 C LYS A 11 0.978 12.211 8.371 1.00 1.00 C ATOM 144 O LYS A 11 -0.202 11.989 8.308 1.00 1.00 O ATOM 145 CB LYS A 11 1.938 13.130 10.513 1.00 1.00 C ATOM 146 CG LYS A 11 2.518 12.747 11.894 1.00 1.00 C ATOM 147 CD LYS A 11 2.632 14.017 12.760 1.00 1.00 C ATOM 148 CE LYS A 11 3.186 13.644 14.143 1.00 1.00 C ATOM 149 NZ LYS A 11 3.288 14.864 14.994 1.00 1.00 N ATOM 0 H LYS A 11 3.829 11.678 10.051 1.00 1.00 H new ATOM 0 HA LYS A 11 1.163 11.118 10.149 1.00 1.00 H new ATOM 0 HB2 LYS A 11 2.603 13.835 10.014 1.00 1.00 H new ATOM 0 HB3 LYS A 11 0.979 13.632 10.640 1.00 1.00 H new ATOM 0 HG2 LYS A 11 1.875 12.015 12.382 1.00 1.00 H new ATOM 0 HG3 LYS A 11 3.497 12.283 11.776 1.00 1.00 H new ATOM 0 HD2 LYS A 11 3.287 14.742 12.277 1.00 1.00 H new ATOM 0 HD3 LYS A 11 1.655 14.489 12.863 1.00 1.00 H new ATOM 0 HE2 LYS A 11 2.535 12.911 14.620 1.00 1.00 H new ATOM 0 HE3 LYS A 11 4.167 13.180 14.039 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 3.664 14.605 15.929 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 3.926 15.550 14.542 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 2.346 15.289 15.105 1.00 1.00 H new ATOM 163 N GLN A 12 1.681 12.740 7.403 1.00 1.00 N ATOM 164 CA GLN A 12 1.057 13.115 6.092 1.00 1.00 C ATOM 165 C GLN A 12 0.658 11.878 5.265 1.00 1.00 C ATOM 166 O GLN A 12 -0.341 11.855 4.582 1.00 1.00 O ATOM 167 CB GLN A 12 2.049 13.958 5.347 1.00 1.00 C ATOM 168 CG GLN A 12 1.566 14.378 3.935 1.00 1.00 C ATOM 169 CD GLN A 12 0.279 15.205 4.040 1.00 1.00 C ATOM 170 OE1 GLN A 12 -0.811 14.729 3.522 1.00 1.00 O flip ATOM 171 NE2 GLN A 12 0.263 16.286 4.595 1.00 1.00 N flip ATOM 0 H GLN A 12 2.681 12.933 7.465 1.00 1.00 H new ATOM 0 HA GLN A 12 0.135 13.668 6.271 1.00 1.00 H new ATOM 0 HB2 GLN A 12 2.264 14.853 5.930 1.00 1.00 H new ATOM 0 HB3 GLN A 12 2.985 13.407 5.253 1.00 1.00 H new ATOM 0 HG2 GLN A 12 2.341 14.960 3.436 1.00 1.00 H new ATOM 0 HG3 GLN A 12 1.389 13.492 3.325 1.00 1.00 H new ATOM 0 HE21 GLN A 12 1.119 16.662 5.003 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -0.606 16.817 4.653 1.00 1.00 H new ATOM 180 N CYS A 13 1.491 10.881 5.380 1.00 1.00 N ATOM 181 CA CYS A 13 1.293 9.596 4.656 1.00 1.00 C ATOM 182 C CYS A 13 0.198 8.729 5.295 1.00 1.00 C ATOM 183 O CYS A 13 -0.242 7.780 4.682 1.00 1.00 O ATOM 184 CB CYS A 13 2.648 8.887 4.650 1.00 1.00 C ATOM 185 SG CYS A 13 2.791 7.268 3.865 1.00 1.00 S ATOM 0 H CYS A 13 2.326 10.906 5.965 1.00 1.00 H new ATOM 0 HA CYS A 13 0.947 9.782 3.639 1.00 1.00 H new ATOM 0 HB2 CYS A 13 3.364 9.551 4.165 1.00 1.00 H new ATOM 0 HB3 CYS A 13 2.966 8.778 5.687 1.00 1.00 H new ATOM 190 N TRP A 14 -0.201 9.067 6.496 1.00 1.00 N ATOM 191 CA TRP A 14 -1.263 8.292 7.186 1.00 1.00 C ATOM 192 C TRP A 14 -2.630 8.501 6.493 1.00 1.00 C ATOM 193 O TRP A 14 -3.231 7.520 6.101 1.00 1.00 O ATOM 194 CB TRP A 14 -1.295 8.762 8.646 1.00 1.00 C ATOM 195 CG TRP A 14 -0.239 8.035 9.482 1.00 1.00 C ATOM 196 CD1 TRP A 14 1.030 7.836 9.089 1.00 1.00 C ATOM 197 CD2 TRP A 14 -0.410 7.496 10.710 1.00 1.00 C ATOM 198 NE1 TRP A 14 1.568 7.186 10.101 1.00 1.00 N ATOM 199 CE2 TRP A 14 0.779 6.929 11.131 1.00 1.00 C ATOM 200 CE3 TRP A 14 -1.531 7.439 11.535 1.00 1.00 C ATOM 201 CZ2 TRP A 14 0.860 6.303 12.372 1.00 1.00 C ATOM 202 CZ3 TRP A 14 -1.452 6.815 12.776 1.00 1.00 C ATOM 203 CH2 TRP A 14 -0.252 6.245 13.196 1.00 1.00 C ATOM 0 H TRP A 14 0.170 9.854 7.028 1.00 1.00 H new ATOM 0 HA TRP A 14 -1.053 7.223 7.143 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -1.121 9.837 8.689 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -2.284 8.582 9.068 1.00 1.00 H new ATOM 0 HD1 TRP A 14 1.498 8.137 8.163 1.00 1.00 H new ATOM 0 HE1 TRP A 14 2.546 6.895 10.091 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -2.462 7.880 11.211 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 1.792 5.862 12.693 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -2.322 6.772 13.415 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -0.189 5.760 14.159 1.00 1.00 H new ATOM 214 N PRO A 15 -3.101 9.725 6.347 1.00 1.00 N ATOM 215 CA PRO A 15 -4.359 10.025 5.609 1.00 1.00 C ATOM 216 C PRO A 15 -4.209 9.680 4.122 1.00 1.00 C ATOM 217 O PRO A 15 -5.120 9.126 3.539 1.00 1.00 O ATOM 218 CB PRO A 15 -4.608 11.513 5.866 1.00 1.00 C ATOM 219 CG PRO A 15 -3.178 12.066 6.005 1.00 1.00 C ATOM 220 CD PRO A 15 -2.489 10.985 6.857 1.00 1.00 C ATOM 0 HA PRO A 15 -5.209 9.430 5.942 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -5.148 11.983 5.044 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -5.197 11.677 6.769 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -2.694 12.190 5.036 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -3.164 13.040 6.495 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -1.407 10.993 6.723 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -2.680 11.126 7.921 1.00 1.00 H new ATOM 228 N VAL A 16 -3.073 10.019 3.554 1.00 1.00 N ATOM 229 CA VAL A 16 -2.835 9.720 2.106 1.00 1.00 C ATOM 230 C VAL A 16 -2.954 8.214 1.833 1.00 1.00 C ATOM 231 O VAL A 16 -3.635 7.809 0.907 1.00 1.00 O ATOM 232 CB VAL A 16 -1.448 10.243 1.742 1.00 1.00 C ATOM 233 CG1 VAL A 16 -0.989 9.755 0.343 1.00 1.00 C ATOM 234 CG2 VAL A 16 -1.469 11.788 1.733 1.00 1.00 C ATOM 0 H VAL A 16 -2.303 10.489 4.031 1.00 1.00 H new ATOM 0 HA VAL A 16 -3.588 10.211 1.489 1.00 1.00 H new ATOM 0 HB VAL A 16 -0.750 9.861 2.487 1.00 1.00 H new ATOM 0 HG11 VAL A 16 0.003 10.152 0.127 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -0.955 8.666 0.331 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -1.692 10.104 -0.413 1.00 1.00 H new ATOM 0 HG21 VAL A 16 -0.479 12.164 1.473 1.00 1.00 H new ATOM 0 HG22 VAL A 16 -2.194 12.138 0.998 1.00 1.00 H new ATOM 0 HG23 VAL A 16 -1.748 12.154 2.721 1.00 1.00 H new ATOM 244 N CYS A 17 -2.292 7.434 2.650 1.00 1.00 N ATOM 245 CA CYS A 17 -2.354 5.957 2.454 1.00 1.00 C ATOM 246 C CYS A 17 -3.767 5.472 2.783 1.00 1.00 C ATOM 247 O CYS A 17 -4.322 4.676 2.057 1.00 1.00 O ATOM 248 CB CYS A 17 -1.378 5.227 3.376 1.00 1.00 C ATOM 249 SG CYS A 17 -1.436 3.440 3.117 1.00 1.00 S ATOM 0 H CYS A 17 -1.720 7.751 3.433 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.089 5.744 1.419 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.366 5.589 3.197 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -1.618 5.453 4.415 1.00 1.00 H new ATOM 254 N LYS A 18 -4.301 5.963 3.872 1.00 1.00 N ATOM 255 CA LYS A 18 -5.680 5.573 4.303 1.00 1.00 C ATOM 256 C LYS A 18 -6.657 5.789 3.126 1.00 1.00 C ATOM 257 O LYS A 18 -7.556 5.008 2.885 1.00 1.00 O ATOM 258 CB LYS A 18 -6.087 6.445 5.509 1.00 1.00 C ATOM 259 CG LYS A 18 -7.439 6.013 6.056 1.00 1.00 C ATOM 260 CD LYS A 18 -7.838 6.856 7.295 1.00 1.00 C ATOM 261 CE LYS A 18 -8.095 8.327 6.904 1.00 1.00 C ATOM 262 NZ LYS A 18 -8.517 9.104 8.106 1.00 1.00 N ATOM 0 H LYS A 18 -3.834 6.627 4.490 1.00 1.00 H new ATOM 0 HA LYS A 18 -5.707 4.523 4.595 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -5.332 6.367 6.291 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -6.129 7.492 5.209 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -8.198 6.119 5.281 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -7.404 4.958 6.327 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -8.734 6.436 7.752 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -7.046 6.808 8.042 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -7.192 8.762 6.477 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -8.867 8.379 6.137 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -8.689 10.094 7.837 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -9.390 8.695 8.495 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -7.767 9.066 8.825 1.00 1.00 H new ATOM 276 N GLN A 19 -6.426 6.871 2.429 1.00 1.00 N ATOM 277 CA GLN A 19 -7.268 7.240 1.258 1.00 1.00 C ATOM 278 C GLN A 19 -7.025 6.286 0.078 1.00 1.00 C ATOM 279 O GLN A 19 -7.957 5.718 -0.449 1.00 1.00 O ATOM 280 CB GLN A 19 -6.921 8.713 0.891 1.00 1.00 C ATOM 281 CG GLN A 19 -7.732 9.239 -0.314 1.00 1.00 C ATOM 282 CD GLN A 19 -7.254 8.589 -1.623 1.00 1.00 C ATOM 283 OE1 GLN A 19 -6.103 8.693 -2.000 1.00 1.00 O ATOM 284 NE2 GLN A 19 -8.105 7.913 -2.345 1.00 1.00 N ATOM 0 H GLN A 19 -5.671 7.527 2.629 1.00 1.00 H new ATOM 0 HA GLN A 19 -8.327 7.154 1.501 1.00 1.00 H new ATOM 0 HB2 GLN A 19 -7.108 9.351 1.755 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -5.857 8.785 0.666 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -8.791 9.029 -0.164 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -7.629 10.322 -0.382 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -9.073 7.819 -2.038 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -7.802 7.478 -3.216 1.00 1.00 H new ATOM 293 N MET A 20 -5.777 6.138 -0.282 1.00 1.00 N ATOM 294 CA MET A 20 -5.356 5.278 -1.386 1.00 1.00 C ATOM 295 C MET A 20 -5.821 3.823 -1.241 1.00 1.00 C ATOM 296 O MET A 20 -6.496 3.281 -2.093 1.00 1.00 O ATOM 297 CB MET A 20 -3.829 5.412 -1.420 1.00 1.00 C ATOM 298 CG MET A 20 -3.363 4.904 -2.726 1.00 1.00 C ATOM 299 SD MET A 20 -1.583 4.824 -3.048 1.00 1.00 S ATOM 300 CE MET A 20 -1.372 6.493 -3.719 1.00 1.00 C ATOM 0 H MET A 20 -5.004 6.614 0.183 1.00 1.00 H new ATOM 0 HA MET A 20 -5.815 5.587 -2.325 1.00 1.00 H new ATOM 0 HB2 MET A 20 -3.533 6.453 -1.287 1.00 1.00 H new ATOM 0 HB3 MET A 20 -3.377 4.845 -0.606 1.00 1.00 H new ATOM 0 HG2 MET A 20 -3.766 3.899 -2.852 1.00 1.00 H new ATOM 0 HG3 MET A 20 -3.811 5.527 -3.501 1.00 1.00 H new ATOM 0 HE1 MET A 20 -0.417 6.558 -4.240 1.00 1.00 H new ATOM 0 HE2 MET A 20 -2.181 6.710 -4.416 1.00 1.00 H new ATOM 0 HE3 MET A 20 -1.391 7.218 -2.905 1.00 1.00 H new ATOM 310 N PHE A 21 -5.421 3.266 -0.131 1.00 1.00 N ATOM 311 CA PHE A 21 -5.734 1.864 0.228 1.00 1.00 C ATOM 312 C PHE A 21 -6.672 1.725 1.439 1.00 1.00 C ATOM 313 O PHE A 21 -7.756 1.187 1.325 1.00 1.00 O ATOM 314 CB PHE A 21 -4.394 1.202 0.504 1.00 1.00 C ATOM 315 CG PHE A 21 -3.432 1.243 -0.698 1.00 1.00 C ATOM 316 CD1 PHE A 21 -3.877 1.175 -2.012 1.00 1.00 C ATOM 317 CD2 PHE A 21 -2.073 1.348 -0.466 1.00 1.00 C ATOM 318 CE1 PHE A 21 -2.979 1.214 -3.059 1.00 1.00 C ATOM 319 CE2 PHE A 21 -1.177 1.385 -1.514 1.00 1.00 C ATOM 320 CZ PHE A 21 -1.629 1.320 -2.811 1.00 1.00 C ATOM 0 H PHE A 21 -4.864 3.755 0.570 1.00 1.00 H new ATOM 0 HA PHE A 21 -6.278 1.390 -0.589 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -3.922 1.694 1.354 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -4.562 0.164 0.790 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -4.934 1.091 -2.216 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -1.708 1.402 0.549 1.00 1.00 H new ATOM 0 HE1 PHE A 21 -3.337 1.161 -4.077 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -0.118 1.465 -1.316 1.00 1.00 H new ATOM 0 HZ PHE A 21 -0.928 1.352 -3.632 1.00 1.00 H new ATOM 330 N GLY A 22 -6.212 2.223 2.560 1.00 1.00 N ATOM 331 CA GLY A 22 -6.980 2.172 3.839 1.00 1.00 C ATOM 332 C GLY A 22 -6.114 1.458 4.879 1.00 1.00 C ATOM 333 O GLY A 22 -6.596 0.656 5.655 1.00 1.00 O ATOM 0 H GLY A 22 -5.303 2.678 2.641 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -7.228 3.179 4.175 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -7.922 1.642 3.698 1.00 1.00 H new ATOM 337 N LYS A 23 -4.849 1.797 4.845 1.00 1.00 N ATOM 338 CA LYS A 23 -3.830 1.220 5.772 1.00 1.00 C ATOM 339 C LYS A 23 -3.185 2.421 6.491 1.00 1.00 C ATOM 340 O LYS A 23 -2.124 2.870 6.101 1.00 1.00 O ATOM 341 CB LYS A 23 -2.773 0.438 4.943 1.00 1.00 C ATOM 342 CG LYS A 23 -3.402 -0.681 4.071 1.00 1.00 C ATOM 343 CD LYS A 23 -3.598 -2.028 4.827 1.00 1.00 C ATOM 344 CE LYS A 23 -4.618 -1.942 5.973 1.00 1.00 C ATOM 345 NZ LYS A 23 -4.895 -3.308 6.501 1.00 1.00 N ATOM 0 H LYS A 23 -4.469 2.477 4.186 1.00 1.00 H new ATOM 0 HA LYS A 23 -4.266 0.527 6.491 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.234 1.134 4.300 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -2.041 -0.003 5.619 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -4.368 -0.340 3.699 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -2.767 -0.852 3.201 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -3.922 -2.790 4.118 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -2.638 -2.354 5.228 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -4.233 -1.305 6.769 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -5.541 -1.485 5.618 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -5.763 -3.289 7.073 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -5.018 -3.969 5.707 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -4.098 -3.620 7.091 1.00 1.00 H new ATOM 359 N PRO A 24 -3.838 2.917 7.521 1.00 1.00 N ATOM 360 CA PRO A 24 -3.637 4.307 8.019 1.00 1.00 C ATOM 361 C PRO A 24 -2.244 4.594 8.589 1.00 1.00 C ATOM 362 O PRO A 24 -1.997 5.695 9.037 1.00 1.00 O ATOM 363 CB PRO A 24 -4.752 4.490 9.047 1.00 1.00 C ATOM 364 CG PRO A 24 -4.879 3.066 9.622 1.00 1.00 C ATOM 365 CD PRO A 24 -4.844 2.194 8.349 1.00 1.00 C ATOM 0 HA PRO A 24 -3.688 5.026 7.202 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -4.488 5.219 9.813 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -5.680 4.831 8.589 1.00 1.00 H new ATOM 0 HG2 PRO A 24 -4.061 2.827 10.301 1.00 1.00 H new ATOM 0 HG3 PRO A 24 -5.806 2.934 10.180 1.00 1.00 H new ATOM 0 HD2 PRO A 24 -4.540 1.169 8.562 1.00 1.00 H new ATOM 0 HD3 PRO A 24 -5.817 2.143 7.860 1.00 1.00 H new ATOM 373 N ASN A 25 -1.378 3.614 8.556 1.00 1.00 N ATOM 374 CA ASN A 25 -0.013 3.772 9.065 1.00 1.00 C ATOM 375 C ASN A 25 0.743 3.988 7.777 1.00 1.00 C ATOM 376 O ASN A 25 0.711 3.164 6.883 1.00 1.00 O ATOM 377 CB ASN A 25 0.453 2.509 9.697 1.00 1.00 C ATOM 378 CG ASN A 25 -0.535 1.973 10.734 1.00 1.00 C ATOM 379 OD1 ASN A 25 -1.641 1.583 10.410 1.00 1.00 O ATOM 380 ND2 ASN A 25 -0.184 1.940 11.989 1.00 1.00 N ATOM 0 H ASN A 25 -1.582 2.687 8.182 1.00 1.00 H new ATOM 0 HA ASN A 25 0.100 4.557 9.813 1.00 1.00 H new ATOM 0 HB2 ASN A 25 0.608 1.756 8.925 1.00 1.00 H new ATOM 0 HB3 ASN A 25 1.418 2.680 10.174 1.00 1.00 H new ATOM 0 HD21 ASN A 25 -0.835 1.589 12.692 1.00 1.00 H new ATOM 0 HD22 ASN A 25 0.742 2.265 12.268 1.00 1.00 H new ATOM 387 N GLY A 26 1.392 5.107 7.734 1.00 1.00 N ATOM 388 CA GLY A 26 2.188 5.457 6.538 1.00 1.00 C ATOM 389 C GLY A 26 3.434 6.223 6.929 1.00 1.00 C ATOM 390 O GLY A 26 3.423 7.011 7.853 1.00 1.00 O ATOM 0 H GLY A 26 1.406 5.800 8.482 1.00 1.00 H new ATOM 0 HA2 GLY A 26 2.466 4.550 6.002 1.00 1.00 H new ATOM 0 HA3 GLY A 26 1.585 6.057 5.857 1.00 1.00 H new ATOM 394 N LYS A 27 4.488 5.962 6.212 1.00 1.00 N ATOM 395 CA LYS A 27 5.767 6.676 6.510 1.00 1.00 C ATOM 396 C LYS A 27 6.218 7.317 5.207 1.00 1.00 C ATOM 397 O LYS A 27 5.783 6.904 4.152 1.00 1.00 O ATOM 398 CB LYS A 27 6.786 5.651 7.064 1.00 1.00 C ATOM 399 CG LYS A 27 6.195 5.160 8.430 1.00 1.00 C ATOM 400 CD LYS A 27 7.235 4.455 9.332 1.00 1.00 C ATOM 401 CE LYS A 27 8.269 5.467 9.869 1.00 1.00 C ATOM 402 NZ LYS A 27 7.598 6.521 10.682 1.00 1.00 N ATOM 0 H LYS A 27 4.525 5.295 5.441 1.00 1.00 H new ATOM 0 HA LYS A 27 5.659 7.454 7.266 1.00 1.00 H new ATOM 0 HB2 LYS A 27 6.919 4.818 6.373 1.00 1.00 H new ATOM 0 HB3 LYS A 27 7.765 6.109 7.203 1.00 1.00 H new ATOM 0 HG2 LYS A 27 5.780 6.014 8.966 1.00 1.00 H new ATOM 0 HG3 LYS A 27 5.370 4.475 8.235 1.00 1.00 H new ATOM 0 HD2 LYS A 27 6.729 3.968 10.166 1.00 1.00 H new ATOM 0 HD3 LYS A 27 7.743 3.674 8.767 1.00 1.00 H new ATOM 0 HE2 LYS A 27 9.011 4.949 10.476 1.00 1.00 H new ATOM 0 HE3 LYS A 27 8.802 5.926 9.037 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 7.702 7.442 10.211 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 6.588 6.294 10.779 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 8.035 6.563 11.625 1.00 1.00 H new ATOM 416 N CYS A 28 7.074 8.301 5.290 1.00 1.00 N ATOM 417 CA CYS A 28 7.545 8.980 4.057 1.00 1.00 C ATOM 418 C CYS A 28 8.935 8.510 3.620 1.00 1.00 C ATOM 419 O CYS A 28 9.709 8.003 4.408 1.00 1.00 O ATOM 420 CB CYS A 28 7.509 10.493 4.356 1.00 1.00 C ATOM 421 SG CYS A 28 7.893 11.685 3.053 1.00 1.00 S ATOM 0 H CYS A 28 7.465 8.661 6.161 1.00 1.00 H new ATOM 0 HA CYS A 28 6.899 8.733 3.215 1.00 1.00 H new ATOM 0 HB2 CYS A 28 6.510 10.726 4.724 1.00 1.00 H new ATOM 0 HB3 CYS A 28 8.202 10.677 5.177 1.00 1.00 H new ATOM 426 N MET A 29 9.185 8.708 2.350 1.00 1.00 N ATOM 427 CA MET A 29 10.460 8.328 1.698 1.00 1.00 C ATOM 428 C MET A 29 10.907 9.537 0.881 1.00 1.00 C ATOM 429 O MET A 29 10.559 9.664 -0.270 1.00 1.00 O ATOM 430 CB MET A 29 10.233 7.104 0.778 1.00 1.00 C ATOM 431 CG MET A 29 9.678 5.918 1.582 1.00 1.00 C ATOM 432 SD MET A 29 9.374 4.393 0.655 1.00 1.00 S ATOM 433 CE MET A 29 7.899 4.937 -0.238 1.00 1.00 C ATOM 0 H MET A 29 8.516 9.141 1.713 1.00 1.00 H new ATOM 0 HA MET A 29 11.219 8.054 2.431 1.00 1.00 H new ATOM 0 HB2 MET A 29 9.538 7.366 -0.020 1.00 1.00 H new ATOM 0 HB3 MET A 29 11.172 6.820 0.303 1.00 1.00 H new ATOM 0 HG2 MET A 29 10.376 5.695 2.389 1.00 1.00 H new ATOM 0 HG3 MET A 29 8.742 6.228 2.047 1.00 1.00 H new ATOM 0 HE1 MET A 29 7.111 4.192 -0.128 1.00 1.00 H new ATOM 0 HE2 MET A 29 7.557 5.889 0.169 1.00 1.00 H new ATOM 0 HE3 MET A 29 8.138 5.059 -1.294 1.00 1.00 H new ATOM 443 N ASN A 30 11.668 10.379 1.535 1.00 1.00 N ATOM 444 CA ASN A 30 12.218 11.636 0.938 1.00 1.00 C ATOM 445 C ASN A 30 11.313 12.245 -0.143 1.00 1.00 C ATOM 446 O ASN A 30 11.743 12.591 -1.227 1.00 1.00 O ATOM 447 CB ASN A 30 13.635 11.320 0.365 1.00 1.00 C ATOM 448 CG ASN A 30 13.586 10.242 -0.723 1.00 1.00 C ATOM 449 OD1 ASN A 30 13.376 9.073 -0.465 1.00 1.00 O ATOM 450 ND2 ASN A 30 13.772 10.597 -1.964 1.00 1.00 N ATOM 0 H ASN A 30 11.943 10.237 2.507 1.00 1.00 H new ATOM 0 HA ASN A 30 12.275 12.390 1.723 1.00 1.00 H new ATOM 0 HB2 ASN A 30 14.071 12.230 -0.046 1.00 1.00 H new ATOM 0 HB3 ASN A 30 14.288 10.990 1.173 1.00 1.00 H new ATOM 0 HD21 ASN A 30 13.740 9.897 -2.705 1.00 1.00 H new ATOM 0 HD22 ASN A 30 13.949 11.575 -2.194 1.00 1.00 H new ATOM 457 N GLY A 31 10.059 12.342 0.216 1.00 1.00 N ATOM 458 CA GLY A 31 9.022 12.910 -0.685 1.00 1.00 C ATOM 459 C GLY A 31 7.833 12.035 -1.041 1.00 1.00 C ATOM 460 O GLY A 31 6.779 12.594 -1.249 1.00 1.00 O ATOM 0 H GLY A 31 9.705 12.041 1.124 1.00 1.00 H new ATOM 0 HA2 GLY A 31 8.641 13.821 -0.223 1.00 1.00 H new ATOM 0 HA3 GLY A 31 9.511 13.204 -1.614 1.00 1.00 H new ATOM 464 N LYS A 32 7.961 10.736 -1.126 1.00 1.00 N ATOM 465 CA LYS A 32 6.810 9.894 -1.472 1.00 1.00 C ATOM 466 C LYS A 32 6.422 9.025 -0.281 1.00 1.00 C ATOM 467 O LYS A 32 7.253 8.535 0.446 1.00 1.00 O ATOM 468 CB LYS A 32 7.185 9.011 -2.598 1.00 1.00 C ATOM 469 CG LYS A 32 7.900 9.706 -3.775 1.00 1.00 C ATOM 470 CD LYS A 32 9.427 9.876 -3.520 1.00 1.00 C ATOM 471 CE LYS A 32 10.087 10.539 -4.743 1.00 1.00 C ATOM 472 NZ LYS A 32 9.946 9.673 -5.949 1.00 1.00 N ATOM 0 H LYS A 32 8.832 10.229 -0.966 1.00 1.00 H new ATOM 0 HA LYS A 32 5.969 10.531 -1.747 1.00 1.00 H new ATOM 0 HB2 LYS A 32 7.832 8.221 -2.218 1.00 1.00 H new ATOM 0 HB3 LYS A 32 6.283 8.530 -2.976 1.00 1.00 H new ATOM 0 HG2 LYS A 32 7.748 9.124 -4.684 1.00 1.00 H new ATOM 0 HG3 LYS A 32 7.451 10.685 -3.944 1.00 1.00 H new ATOM 0 HD2 LYS A 32 9.591 10.485 -2.631 1.00 1.00 H new ATOM 0 HD3 LYS A 32 9.884 8.905 -3.330 1.00 1.00 H new ATOM 0 HE2 LYS A 32 9.627 11.509 -4.930 1.00 1.00 H new ATOM 0 HE3 LYS A 32 11.143 10.720 -4.540 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 10.635 9.967 -6.670 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 10.121 8.682 -5.687 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 8.984 9.765 -6.332 1.00 1.00 H new ATOM 486 N CYS A 33 5.139 8.867 -0.155 1.00 1.00 N ATOM 487 CA CYS A 33 4.564 8.055 0.948 1.00 1.00 C ATOM 488 C CYS A 33 4.787 6.546 0.795 1.00 1.00 C ATOM 489 O CYS A 33 5.014 6.027 -0.272 1.00 1.00 O ATOM 490 CB CYS A 33 3.060 8.397 1.027 1.00 1.00 C ATOM 491 SG CYS A 33 1.926 7.422 2.048 1.00 1.00 S ATOM 0 H CYS A 33 4.448 9.276 -0.784 1.00 1.00 H new ATOM 0 HA CYS A 33 5.080 8.308 1.874 1.00 1.00 H new ATOM 0 HB2 CYS A 33 2.986 9.430 1.368 1.00 1.00 H new ATOM 0 HB3 CYS A 33 2.674 8.369 0.008 1.00 1.00 H new ATOM 496 N ARG A 34 4.710 5.913 1.930 1.00 1.00 N ATOM 497 CA ARG A 34 4.884 4.440 2.063 1.00 1.00 C ATOM 498 C ARG A 34 3.740 3.950 2.946 1.00 1.00 C ATOM 499 O ARG A 34 3.394 4.604 3.909 1.00 1.00 O ATOM 500 CB ARG A 34 6.222 4.139 2.729 1.00 1.00 C ATOM 501 CG ARG A 34 6.469 2.615 2.732 1.00 1.00 C ATOM 502 CD ARG A 34 7.833 2.314 3.358 1.00 1.00 C ATOM 503 NE ARG A 34 8.035 0.837 3.297 1.00 1.00 N ATOM 504 CZ ARG A 34 9.001 0.340 2.571 1.00 1.00 C ATOM 505 NH1 ARG A 34 8.836 0.253 1.279 1.00 1.00 N ATOM 506 NH2 ARG A 34 10.096 -0.043 3.160 1.00 1.00 N ATOM 0 H ARG A 34 4.524 6.383 2.816 1.00 1.00 H new ATOM 0 HA ARG A 34 4.872 3.946 1.091 1.00 1.00 H new ATOM 0 HB2 ARG A 34 7.027 4.647 2.197 1.00 1.00 H new ATOM 0 HB3 ARG A 34 6.225 4.520 3.750 1.00 1.00 H new ATOM 0 HG2 ARG A 34 5.682 2.111 3.292 1.00 1.00 H new ATOM 0 HG3 ARG A 34 6.433 2.229 1.713 1.00 1.00 H new ATOM 0 HD2 ARG A 34 8.626 2.833 2.819 1.00 1.00 H new ATOM 0 HD3 ARG A 34 7.868 2.664 4.390 1.00 1.00 H new ATOM 0 HE ARG A 34 7.419 0.216 3.822 1.00 1.00 H new ATOM 0 HH11 ARG A 34 7.965 0.570 0.854 1.00 1.00 H new ATOM 0 HH12 ARG A 34 9.578 -0.132 0.695 1.00 1.00 H new ATOM 0 HH21 ARG A 34 10.189 0.047 4.172 1.00 1.00 H new ATOM 0 HH22 ARG A 34 10.861 -0.433 2.610 1.00 1.00 H new ATOM 520 N CYS A 35 3.195 2.817 2.601 1.00 1.00 N ATOM 521 CA CYS A 35 2.077 2.220 3.364 1.00 1.00 C ATOM 522 C CYS A 35 2.501 0.964 4.123 1.00 1.00 C ATOM 523 O CYS A 35 3.557 0.406 3.894 1.00 1.00 O ATOM 524 CB CYS A 35 0.956 1.843 2.412 1.00 1.00 C ATOM 525 SG CYS A 35 -0.068 3.122 1.666 1.00 1.00 S ATOM 0 H CYS A 35 3.492 2.267 1.795 1.00 1.00 H new ATOM 0 HA CYS A 35 1.747 2.966 4.087 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.402 1.271 1.598 1.00 1.00 H new ATOM 0 HB3 CYS A 35 0.290 1.168 2.949 1.00 1.00 H new ATOM 530 N TYR A 36 1.626 0.576 5.018 1.00 1.00 N ATOM 531 CA TYR A 36 1.831 -0.612 5.875 1.00 1.00 C ATOM 532 C TYR A 36 0.626 -1.555 5.794 1.00 1.00 C ATOM 533 O TYR A 36 -0.187 -1.437 4.904 1.00 1.00 O ATOM 534 CB TYR A 36 2.075 -0.085 7.293 1.00 1.00 C ATOM 535 CG TYR A 36 3.441 0.617 7.279 1.00 1.00 C ATOM 536 CD1 TYR A 36 3.588 1.860 6.696 1.00 1.00 C ATOM 537 CD2 TYR A 36 4.542 -0.004 7.820 1.00 1.00 C ATOM 538 CE1 TYR A 36 4.811 2.465 6.644 1.00 1.00 C ATOM 539 CE2 TYR A 36 5.769 0.596 7.769 1.00 1.00 C ATOM 540 CZ TYR A 36 5.901 1.833 7.179 1.00 1.00 C ATOM 541 OH TYR A 36 7.141 2.428 7.103 1.00 1.00 O ATOM 0 H TYR A 36 0.745 1.061 5.189 1.00 1.00 H new ATOM 0 HA TYR A 36 2.685 -1.205 5.548 1.00 1.00 H new ATOM 0 HB2 TYR A 36 1.287 0.608 7.588 1.00 1.00 H new ATOM 0 HB3 TYR A 36 2.068 -0.902 8.015 1.00 1.00 H new ATOM 0 HD1 TYR A 36 2.727 2.359 6.277 1.00 1.00 H new ATOM 0 HD2 TYR A 36 4.437 -0.972 8.288 1.00 1.00 H new ATOM 0 HE1 TYR A 36 4.918 3.436 6.184 1.00 1.00 H new ATOM 0 HE2 TYR A 36 6.632 0.102 8.190 1.00 1.00 H new ATOM 0 HH TYR A 36 7.786 1.908 7.626 1.00 1.00 H new ATOM 551 N SER A 37 0.568 -2.466 6.731 1.00 1.00 N ATOM 552 CA SER A 37 -0.537 -3.465 6.792 1.00 1.00 C ATOM 553 C SER A 37 -1.546 -3.073 7.903 1.00 1.00 C ATOM 554 O SER A 37 -1.290 -2.085 8.575 1.00 1.00 O ATOM 555 CB SER A 37 0.094 -4.843 7.068 1.00 1.00 C ATOM 556 OG SER A 37 -0.967 -5.777 6.970 1.00 1.00 O ATOM 557 OXT SER A 37 -2.530 -3.783 8.022 1.00 1.00 O ATOM 0 H SER A 37 1.260 -2.560 7.475 1.00 1.00 H new ATOM 0 HA SER A 37 -1.087 -3.496 5.852 1.00 1.00 H new ATOM 0 HB2 SER A 37 0.880 -5.066 6.346 1.00 1.00 H new ATOM 0 HB3 SER A 37 0.552 -4.873 8.057 1.00 1.00 H new ATOM 0 HG SER A 37 -1.791 -5.373 7.314 1.00 1.00 H new TER 563 SER A 37