USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=8 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 Single : A 1 PCA N :NH3+ 180:sc= -2.01 (180deg=-2.01) USER MOD Single : A 3 THR OG1 : rot -120:sc= -0.67 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot -56:sc= 0.292 USER MOD Single : A 10 SER OG : rot 180:sc= 0.00459 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -2.58! C(o=-2.6!,f=-5.2!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -121:sc= -1.05 (180deg=-4.7!) USER MOD Single : A 25 ASN : amide:sc= -0.873 K(o=-0.87,f=-3.1!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -173:sc= -0.0111 (180deg=-0.112) USER MOD Single : A 30 ASN : amide:sc= -0.287 X(o=-0.29,f=-0.29) USER MOD Single : A 32 LYS NZ :NH3+ -120:sc= -0.209 (180deg=-2.25!) USER MOD Single : A 36 TYR OH : rot 180:sc= -1.89 USER MOD Single : A 37 SER OG : rot 28:sc= 0.527 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 2.010 -0.842 1.287 1.00 1.00 N HETATM 2 CA PCA A 1 2.572 -0.706 -0.072 1.00 1.00 C HETATM 3 CB PCA A 1 1.396 -1.065 -0.997 1.00 1.00 C HETATM 4 CG PCA A 1 0.154 -0.837 -0.112 1.00 1.00 C HETATM 5 CD PCA A 1 0.708 -0.920 1.304 1.00 1.00 C HETATM 6 OE PCA A 1 0.021 -1.042 2.297 1.00 1.00 O HETATM 7 C PCA A 1 3.165 0.670 -0.326 1.00 1.00 C HETATM 8 O PCA A 1 3.182 1.515 0.539 1.00 1.00 O HETATM 0 H2 PCA A 1 1.619 -1.798 1.407 1.00 1.00 H new HETATM 0 HA PCA A 1 3.425 -1.362 -0.244 1.00 1.00 H new HETATM 0 HB2 PCA A 1 1.377 -0.433 -1.885 1.00 1.00 H new HETATM 0 HB3 PCA A 1 1.458 -2.097 -1.342 1.00 1.00 H new HETATM 0 HG2 PCA A 1 -0.306 0.132 -0.307 1.00 1.00 H new HETATM 0 HG3 PCA A 1 -0.610 -1.594 -0.289 1.00 1.00 H new ATOM 15 N PHE A 2 3.641 0.868 -1.526 1.00 1.00 N ATOM 16 CA PHE A 2 4.249 2.130 -1.938 1.00 1.00 C ATOM 17 C PHE A 2 3.258 2.973 -2.749 1.00 1.00 C ATOM 18 O PHE A 2 2.364 2.449 -3.386 1.00 1.00 O ATOM 19 CB PHE A 2 5.439 1.696 -2.721 1.00 1.00 C ATOM 20 CG PHE A 2 6.443 0.917 -1.845 1.00 1.00 C ATOM 21 CD1 PHE A 2 6.217 -0.405 -1.528 1.00 1.00 C ATOM 22 CD2 PHE A 2 7.577 1.533 -1.355 1.00 1.00 C ATOM 23 CE1 PHE A 2 7.106 -1.102 -0.740 1.00 1.00 C ATOM 24 CE2 PHE A 2 8.468 0.834 -0.565 1.00 1.00 C ATOM 25 CZ PHE A 2 8.234 -0.478 -0.257 1.00 1.00 C ATOM 0 H PHE A 2 3.623 0.160 -2.260 1.00 1.00 H new ATOM 0 HA PHE A 2 4.532 2.780 -1.110 1.00 1.00 H new ATOM 0 HB2 PHE A 2 5.119 1.069 -3.553 1.00 1.00 H new ATOM 0 HB3 PHE A 2 5.931 2.569 -3.150 1.00 1.00 H new ATOM 0 HD1 PHE A 2 5.333 -0.900 -1.902 1.00 1.00 H new ATOM 0 HD2 PHE A 2 7.769 2.569 -1.591 1.00 1.00 H new ATOM 0 HE1 PHE A 2 6.918 -2.138 -0.501 1.00 1.00 H new ATOM 0 HE2 PHE A 2 9.353 1.325 -0.189 1.00 1.00 H new ATOM 0 HZ PHE A 2 8.931 -1.022 0.363 1.00 1.00 H new ATOM 35 N THR A 3 3.468 4.263 -2.690 1.00 1.00 N ATOM 36 CA THR A 3 2.603 5.244 -3.420 1.00 1.00 C ATOM 37 C THR A 3 3.482 6.277 -4.141 1.00 1.00 C ATOM 38 O THR A 3 4.676 6.335 -3.906 1.00 1.00 O ATOM 39 CB THR A 3 1.674 5.954 -2.405 1.00 1.00 C ATOM 40 OG1 THR A 3 2.540 6.519 -1.430 1.00 1.00 O ATOM 41 CG2 THR A 3 0.811 4.950 -1.614 1.00 1.00 C ATOM 0 H THR A 3 4.222 4.690 -2.152 1.00 1.00 H new ATOM 0 HA THR A 3 1.998 4.720 -4.161 1.00 1.00 H new ATOM 0 HB THR A 3 1.034 6.655 -2.940 1.00 1.00 H new ATOM 0 HG1 THR A 3 2.328 6.146 -0.549 1.00 1.00 H new ATOM 0 HG21 THR A 3 0.174 5.490 -0.913 1.00 1.00 H new ATOM 0 HG22 THR A 3 0.189 4.381 -2.305 1.00 1.00 H new ATOM 0 HG23 THR A 3 1.459 4.268 -1.064 1.00 1.00 H new ATOM 49 N ASP A 4 2.868 7.062 -4.992 1.00 1.00 N ATOM 50 CA ASP A 4 3.621 8.109 -5.750 1.00 1.00 C ATOM 51 C ASP A 4 2.979 9.484 -5.481 1.00 1.00 C ATOM 52 O ASP A 4 2.817 10.310 -6.359 1.00 1.00 O ATOM 53 CB ASP A 4 3.574 7.710 -7.242 1.00 1.00 C ATOM 54 CG ASP A 4 4.607 8.512 -8.061 1.00 1.00 C ATOM 55 OD1 ASP A 4 4.271 9.607 -8.482 1.00 1.00 O ATOM 56 OD2 ASP A 4 5.691 7.977 -8.220 1.00 1.00 O ATOM 0 H ASP A 4 1.869 7.022 -5.195 1.00 1.00 H new ATOM 0 HA ASP A 4 4.663 8.181 -5.438 1.00 1.00 H new ATOM 0 HB2 ASP A 4 3.773 6.643 -7.343 1.00 1.00 H new ATOM 0 HB3 ASP A 4 2.574 7.887 -7.638 1.00 1.00 H new ATOM 61 N VAL A 5 2.628 9.680 -4.235 1.00 1.00 N ATOM 62 CA VAL A 5 1.997 10.949 -3.773 1.00 1.00 C ATOM 63 C VAL A 5 3.043 11.661 -2.899 1.00 1.00 C ATOM 64 O VAL A 5 3.822 11.000 -2.244 1.00 1.00 O ATOM 65 CB VAL A 5 0.739 10.531 -3.003 1.00 1.00 C ATOM 66 CG1 VAL A 5 1.079 9.825 -1.672 1.00 1.00 C ATOM 67 CG2 VAL A 5 -0.173 11.743 -2.755 1.00 1.00 C ATOM 0 H VAL A 5 2.758 8.988 -3.497 1.00 1.00 H new ATOM 0 HA VAL A 5 1.702 11.637 -4.565 1.00 1.00 H new ATOM 0 HB VAL A 5 0.206 9.811 -3.624 1.00 1.00 H new ATOM 0 HG11 VAL A 5 0.157 9.547 -1.162 1.00 1.00 H new ATOM 0 HG12 VAL A 5 1.665 8.929 -1.875 1.00 1.00 H new ATOM 0 HG13 VAL A 5 1.655 10.500 -1.039 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -1.060 11.425 -2.207 1.00 1.00 H new ATOM 0 HG22 VAL A 5 0.365 12.490 -2.172 1.00 1.00 H new ATOM 0 HG23 VAL A 5 -0.472 12.175 -3.710 1.00 1.00 H new ATOM 77 N LYS A 6 3.034 12.970 -2.902 1.00 1.00 N ATOM 78 CA LYS A 6 4.033 13.727 -2.078 1.00 1.00 C ATOM 79 C LYS A 6 3.793 13.632 -0.560 1.00 1.00 C ATOM 80 O LYS A 6 2.673 13.425 -0.131 1.00 1.00 O ATOM 81 CB LYS A 6 4.004 15.211 -2.510 1.00 1.00 C ATOM 82 CG LYS A 6 2.594 15.829 -2.287 1.00 1.00 C ATOM 83 CD LYS A 6 2.559 17.306 -2.744 1.00 1.00 C ATOM 84 CE LYS A 6 3.474 18.180 -1.861 1.00 1.00 C ATOM 85 NZ LYS A 6 3.373 19.607 -2.286 1.00 1.00 N ATOM 0 H LYS A 6 2.383 13.547 -3.435 1.00 1.00 H new ATOM 0 HA LYS A 6 5.006 13.271 -2.260 1.00 1.00 H new ATOM 0 HB2 LYS A 6 4.745 15.773 -1.942 1.00 1.00 H new ATOM 0 HB3 LYS A 6 4.279 15.293 -3.562 1.00 1.00 H new ATOM 0 HG2 LYS A 6 1.850 15.256 -2.840 1.00 1.00 H new ATOM 0 HG3 LYS A 6 2.327 15.764 -1.232 1.00 1.00 H new ATOM 0 HD2 LYS A 6 2.877 17.376 -3.784 1.00 1.00 H new ATOM 0 HD3 LYS A 6 1.537 17.681 -2.697 1.00 1.00 H new ATOM 0 HE2 LYS A 6 3.187 18.082 -0.814 1.00 1.00 H new ATOM 0 HE3 LYS A 6 4.506 17.839 -1.942 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 3.991 20.192 -1.688 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 3.668 19.695 -3.279 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 2.389 19.930 -2.187 1.00 1.00 H new ATOM 99 N CYS A 7 4.857 13.785 0.187 1.00 1.00 N ATOM 100 CA CYS A 7 4.753 13.722 1.683 1.00 1.00 C ATOM 101 C CYS A 7 5.377 14.975 2.321 1.00 1.00 C ATOM 102 O CYS A 7 6.051 15.748 1.666 1.00 1.00 O ATOM 103 CB CYS A 7 5.506 12.488 2.251 1.00 1.00 C ATOM 104 SG CYS A 7 7.042 12.824 3.150 1.00 1.00 S ATOM 0 H CYS A 7 5.797 13.951 -0.172 1.00 1.00 H new ATOM 0 HA CYS A 7 3.692 13.653 1.922 1.00 1.00 H new ATOM 0 HB2 CYS A 7 4.830 11.953 2.918 1.00 1.00 H new ATOM 0 HB3 CYS A 7 5.735 11.817 1.423 1.00 1.00 H new ATOM 109 N THR A 8 5.116 15.119 3.596 1.00 1.00 N ATOM 110 CA THR A 8 5.620 16.236 4.416 1.00 1.00 C ATOM 111 C THR A 8 5.936 15.627 5.803 1.00 1.00 C ATOM 112 O THR A 8 5.829 16.256 6.838 1.00 1.00 O ATOM 113 CB THR A 8 4.522 17.354 4.469 1.00 1.00 C ATOM 114 OG1 THR A 8 5.159 18.431 5.143 1.00 1.00 O ATOM 115 CG2 THR A 8 3.327 17.019 5.376 1.00 1.00 C ATOM 0 H THR A 8 4.539 14.461 4.120 1.00 1.00 H new ATOM 0 HA THR A 8 6.518 16.706 4.015 1.00 1.00 H new ATOM 0 HB THR A 8 4.157 17.524 3.456 1.00 1.00 H new ATOM 0 HG1 THR A 8 5.484 18.125 6.016 1.00 1.00 H new ATOM 0 HG21 THR A 8 2.614 17.843 5.357 1.00 1.00 H new ATOM 0 HG22 THR A 8 2.842 16.111 5.018 1.00 1.00 H new ATOM 0 HG23 THR A 8 3.677 16.865 6.397 1.00 1.00 H new ATOM 123 N GLY A 9 6.333 14.381 5.730 1.00 1.00 N ATOM 124 CA GLY A 9 6.700 13.544 6.909 1.00 1.00 C ATOM 125 C GLY A 9 5.787 12.308 6.905 1.00 1.00 C ATOM 126 O GLY A 9 4.694 12.350 6.370 1.00 1.00 O ATOM 0 H GLY A 9 6.421 13.884 4.843 1.00 1.00 H new ATOM 0 HA2 GLY A 9 7.747 13.246 6.856 1.00 1.00 H new ATOM 0 HA3 GLY A 9 6.576 14.109 7.833 1.00 1.00 H new ATOM 130 N SER A 10 6.273 11.246 7.501 1.00 1.00 N ATOM 131 CA SER A 10 5.533 9.952 7.600 1.00 1.00 C ATOM 132 C SER A 10 4.023 10.107 7.877 1.00 1.00 C ATOM 133 O SER A 10 3.202 9.568 7.165 1.00 1.00 O ATOM 134 CB SER A 10 6.199 9.150 8.701 1.00 1.00 C ATOM 135 OG SER A 10 7.513 8.912 8.215 1.00 1.00 O ATOM 0 H SER A 10 7.193 11.226 7.941 1.00 1.00 H new ATOM 0 HA SER A 10 5.584 9.449 6.635 1.00 1.00 H new ATOM 0 HB2 SER A 10 6.216 9.702 9.641 1.00 1.00 H new ATOM 0 HB3 SER A 10 5.669 8.216 8.889 1.00 1.00 H new ATOM 0 HG SER A 10 8.018 8.394 8.876 1.00 1.00 H new ATOM 141 N LYS A 11 3.734 10.848 8.917 1.00 1.00 N ATOM 142 CA LYS A 11 2.351 11.145 9.396 1.00 1.00 C ATOM 143 C LYS A 11 1.348 11.521 8.310 1.00 1.00 C ATOM 144 O LYS A 11 0.215 11.088 8.358 1.00 1.00 O ATOM 145 CB LYS A 11 2.461 12.273 10.425 1.00 1.00 C ATOM 146 CG LYS A 11 3.293 11.798 11.646 1.00 1.00 C ATOM 147 CD LYS A 11 3.378 12.906 12.722 1.00 1.00 C ATOM 148 CE LYS A 11 4.165 14.128 12.198 1.00 1.00 C ATOM 149 NZ LYS A 11 4.283 15.151 13.271 1.00 1.00 N ATOM 0 H LYS A 11 4.455 11.287 9.490 1.00 1.00 H new ATOM 0 HA LYS A 11 1.951 10.224 9.819 1.00 1.00 H new ATOM 0 HB2 LYS A 11 2.931 13.146 9.971 1.00 1.00 H new ATOM 0 HB3 LYS A 11 1.466 12.579 10.749 1.00 1.00 H new ATOM 0 HG2 LYS A 11 2.840 10.904 12.074 1.00 1.00 H new ATOM 0 HG3 LYS A 11 4.297 11.523 11.322 1.00 1.00 H new ATOM 0 HD2 LYS A 11 2.373 13.213 13.013 1.00 1.00 H new ATOM 0 HD3 LYS A 11 3.862 12.513 13.616 1.00 1.00 H new ATOM 0 HE2 LYS A 11 5.157 13.819 11.868 1.00 1.00 H new ATOM 0 HE3 LYS A 11 3.659 14.554 11.332 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 4.813 15.971 12.912 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 3.333 15.455 13.566 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 4.785 14.743 14.086 1.00 1.00 H new ATOM 163 N GLN A 12 1.776 12.317 7.367 1.00 1.00 N ATOM 164 CA GLN A 12 0.839 12.730 6.268 1.00 1.00 C ATOM 165 C GLN A 12 0.338 11.539 5.438 1.00 1.00 C ATOM 166 O GLN A 12 -0.734 11.569 4.885 1.00 1.00 O ATOM 167 CB GLN A 12 1.534 13.707 5.363 1.00 1.00 C ATOM 168 CG GLN A 12 0.532 14.267 4.304 1.00 1.00 C ATOM 169 CD GLN A 12 1.176 15.370 3.455 1.00 1.00 C ATOM 170 OE1 GLN A 12 2.140 15.156 2.750 1.00 1.00 O ATOM 171 NE2 GLN A 12 0.668 16.573 3.494 1.00 1.00 N ATOM 0 H GLN A 12 2.720 12.698 7.305 1.00 1.00 H new ATOM 0 HA GLN A 12 -0.031 13.188 6.739 1.00 1.00 H new ATOM 0 HB2 GLN A 12 1.949 14.526 5.950 1.00 1.00 H new ATOM 0 HB3 GLN A 12 2.369 13.219 4.861 1.00 1.00 H new ATOM 0 HG2 GLN A 12 0.194 13.458 3.657 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -0.350 14.662 4.808 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -0.142 16.766 4.083 1.00 1.00 H new ATOM 0 HE22 GLN A 12 1.082 17.320 2.936 1.00 1.00 H new ATOM 180 N CYS A 13 1.150 10.518 5.392 1.00 1.00 N ATOM 181 CA CYS A 13 0.813 9.298 4.626 1.00 1.00 C ATOM 182 C CYS A 13 -0.190 8.420 5.359 1.00 1.00 C ATOM 183 O CYS A 13 -0.654 7.443 4.806 1.00 1.00 O ATOM 184 CB CYS A 13 2.121 8.577 4.386 1.00 1.00 C ATOM 185 SG CYS A 13 3.411 9.573 3.600 1.00 1.00 S ATOM 0 H CYS A 13 2.052 10.484 5.866 1.00 1.00 H new ATOM 0 HA CYS A 13 0.328 9.555 3.684 1.00 1.00 H new ATOM 0 HB2 CYS A 13 2.497 8.211 5.341 1.00 1.00 H new ATOM 0 HB3 CYS A 13 1.928 7.703 3.764 1.00 1.00 H new ATOM 190 N TRP A 14 -0.511 8.777 6.578 1.00 1.00 N ATOM 191 CA TRP A 14 -1.487 7.992 7.361 1.00 1.00 C ATOM 192 C TRP A 14 -2.897 8.176 6.730 1.00 1.00 C ATOM 193 O TRP A 14 -3.456 7.199 6.267 1.00 1.00 O ATOM 194 CB TRP A 14 -1.388 8.518 8.803 1.00 1.00 C ATOM 195 CG TRP A 14 -0.101 8.039 9.494 1.00 1.00 C ATOM 196 CD1 TRP A 14 1.122 8.014 8.920 1.00 1.00 C ATOM 197 CD2 TRP A 14 -0.001 7.591 10.763 1.00 1.00 C ATOM 198 NE1 TRP A 14 1.894 7.546 9.880 1.00 1.00 N ATOM 199 CE2 TRP A 14 1.314 7.258 11.032 1.00 1.00 C ATOM 200 CE3 TRP A 14 -0.964 7.430 11.754 1.00 1.00 C ATOM 201 CZ2 TRP A 14 1.676 6.766 12.283 1.00 1.00 C ATOM 202 CZ3 TRP A 14 -0.607 6.938 13.008 1.00 1.00 C ATOM 203 CH2 TRP A 14 0.710 6.607 13.273 1.00 1.00 C ATOM 0 H TRP A 14 -0.128 9.590 7.061 1.00 1.00 H new ATOM 0 HA TRP A 14 -1.291 6.920 7.359 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -1.414 9.608 8.796 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -2.254 8.183 9.373 1.00 1.00 H new ATOM 0 HD1 TRP A 14 1.399 8.306 7.918 1.00 1.00 H new ATOM 0 HE1 TRP A 14 2.895 7.412 9.740 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -1.993 7.687 11.551 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 2.705 6.508 12.485 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -1.359 6.815 13.773 1.00 1.00 H new ATOM 0 HH2 TRP A 14 0.988 6.226 14.245 1.00 1.00 H new ATOM 214 N PRO A 15 -3.444 9.381 6.701 1.00 1.00 N ATOM 215 CA PRO A 15 -4.758 9.658 6.054 1.00 1.00 C ATOM 216 C PRO A 15 -4.674 9.463 4.537 1.00 1.00 C ATOM 217 O PRO A 15 -5.569 8.899 3.941 1.00 1.00 O ATOM 218 CB PRO A 15 -5.085 11.095 6.460 1.00 1.00 C ATOM 219 CG PRO A 15 -3.683 11.733 6.550 1.00 1.00 C ATOM 220 CD PRO A 15 -2.878 10.640 7.273 1.00 1.00 C ATOM 0 HA PRO A 15 -5.546 8.974 6.371 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -5.713 11.594 5.722 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -5.615 11.139 7.412 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -3.273 11.957 5.565 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -3.696 12.668 7.110 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -1.809 10.729 7.078 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -3.010 10.688 8.354 1.00 1.00 H new ATOM 228 N VAL A 16 -3.596 9.941 3.960 1.00 1.00 N ATOM 229 CA VAL A 16 -3.405 9.807 2.484 1.00 1.00 C ATOM 230 C VAL A 16 -3.411 8.329 2.082 1.00 1.00 C ATOM 231 O VAL A 16 -4.060 7.975 1.118 1.00 1.00 O ATOM 232 CB VAL A 16 -2.092 10.483 2.115 1.00 1.00 C ATOM 233 CG1 VAL A 16 -1.716 10.233 0.636 1.00 1.00 C ATOM 234 CG2 VAL A 16 -2.224 12.012 2.326 1.00 1.00 C ATOM 0 H VAL A 16 -2.840 10.419 4.451 1.00 1.00 H new ATOM 0 HA VAL A 16 -4.221 10.288 1.945 1.00 1.00 H new ATOM 0 HB VAL A 16 -1.314 10.062 2.753 1.00 1.00 H new ATOM 0 HG11 VAL A 16 -0.773 10.731 0.411 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -1.610 9.162 0.463 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -2.499 10.629 -0.010 1.00 1.00 H new ATOM 0 HG21 VAL A 16 -1.285 12.498 2.062 1.00 1.00 H new ATOM 0 HG22 VAL A 16 -3.023 12.399 1.693 1.00 1.00 H new ATOM 0 HG23 VAL A 16 -2.457 12.216 3.371 1.00 1.00 H new ATOM 244 N CYS A 17 -2.704 7.504 2.817 1.00 1.00 N ATOM 245 CA CYS A 17 -2.696 6.054 2.454 1.00 1.00 C ATOM 246 C CYS A 17 -4.080 5.486 2.771 1.00 1.00 C ATOM 247 O CYS A 17 -4.625 4.756 1.971 1.00 1.00 O ATOM 248 CB CYS A 17 -1.669 5.254 3.263 1.00 1.00 C ATOM 249 SG CYS A 17 -1.679 3.493 2.846 1.00 1.00 S ATOM 0 H CYS A 17 -2.147 7.763 3.631 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.437 5.971 1.399 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.674 5.661 3.084 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -1.876 5.374 4.326 1.00 1.00 H new ATOM 254 N LYS A 18 -4.610 5.825 3.924 1.00 1.00 N ATOM 255 CA LYS A 18 -5.966 5.329 4.330 1.00 1.00 C ATOM 256 C LYS A 18 -6.946 5.535 3.157 1.00 1.00 C ATOM 257 O LYS A 18 -7.773 4.702 2.847 1.00 1.00 O ATOM 258 CB LYS A 18 -6.435 6.120 5.565 1.00 1.00 C ATOM 259 CG LYS A 18 -7.743 5.565 6.102 1.00 1.00 C ATOM 260 CD LYS A 18 -8.205 6.344 7.361 1.00 1.00 C ATOM 261 CE LYS A 18 -8.572 7.802 7.011 1.00 1.00 C ATOM 262 NZ LYS A 18 -9.050 8.508 8.233 1.00 1.00 N ATOM 0 H LYS A 18 -4.156 6.430 4.608 1.00 1.00 H new ATOM 0 HA LYS A 18 -5.927 4.268 4.579 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -5.671 6.076 6.341 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -6.562 7.170 5.302 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -8.511 5.625 5.331 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -7.620 4.510 6.348 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -9.067 5.846 7.804 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -7.412 6.335 8.109 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -7.704 8.316 6.598 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -9.346 7.818 6.244 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -9.296 9.490 7.993 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -9.890 8.022 8.608 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -8.298 8.505 8.952 1.00 1.00 H new ATOM 276 N GLN A 19 -6.786 6.681 2.551 1.00 1.00 N ATOM 277 CA GLN A 19 -7.630 7.084 1.387 1.00 1.00 C ATOM 278 C GLN A 19 -7.320 6.278 0.105 1.00 1.00 C ATOM 279 O GLN A 19 -8.191 5.637 -0.441 1.00 1.00 O ATOM 280 CB GLN A 19 -7.400 8.594 1.151 1.00 1.00 C ATOM 281 CG GLN A 19 -8.276 9.109 -0.004 1.00 1.00 C ATOM 282 CD GLN A 19 -8.004 10.604 -0.210 1.00 1.00 C ATOM 283 OE1 GLN A 19 -6.900 11.012 -0.518 1.00 1.00 O ATOM 284 NE2 GLN A 19 -8.980 11.454 -0.051 1.00 1.00 N ATOM 0 H GLN A 19 -6.087 7.373 2.821 1.00 1.00 H new ATOM 0 HA GLN A 19 -8.674 6.872 1.618 1.00 1.00 H new ATOM 0 HB2 GLN A 19 -7.630 9.148 2.062 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -6.349 8.775 0.924 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -8.056 8.557 -0.918 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -9.330 8.946 0.221 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -9.909 11.121 0.207 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -8.814 12.452 -0.185 1.00 1.00 H new ATOM 293 N MET A 20 -6.082 6.341 -0.306 1.00 1.00 N ATOM 294 CA MET A 20 -5.586 5.654 -1.511 1.00 1.00 C ATOM 295 C MET A 20 -5.667 4.122 -1.491 1.00 1.00 C ATOM 296 O MET A 20 -6.244 3.516 -2.373 1.00 1.00 O ATOM 297 CB MET A 20 -4.138 6.120 -1.704 1.00 1.00 C ATOM 298 CG MET A 20 -4.094 7.622 -2.056 1.00 1.00 C ATOM 299 SD MET A 20 -4.878 8.141 -3.604 1.00 1.00 S ATOM 300 CE MET A 20 -3.460 7.904 -4.702 1.00 1.00 C ATOM 0 H MET A 20 -5.363 6.875 0.182 1.00 1.00 H new ATOM 0 HA MET A 20 -6.239 5.923 -2.341 1.00 1.00 H new ATOM 0 HB2 MET A 20 -3.567 5.937 -0.794 1.00 1.00 H new ATOM 0 HB3 MET A 20 -3.666 5.541 -2.498 1.00 1.00 H new ATOM 0 HG2 MET A 20 -4.563 8.173 -1.240 1.00 1.00 H new ATOM 0 HG3 MET A 20 -3.049 7.929 -2.089 1.00 1.00 H new ATOM 0 HE1 MET A 20 -3.740 8.173 -5.721 1.00 1.00 H new ATOM 0 HE2 MET A 20 -2.635 8.536 -4.373 1.00 1.00 H new ATOM 0 HE3 MET A 20 -3.149 6.860 -4.675 1.00 1.00 H new ATOM 310 N PHE A 21 -5.079 3.561 -0.468 1.00 1.00 N ATOM 311 CA PHE A 21 -5.050 2.075 -0.286 1.00 1.00 C ATOM 312 C PHE A 21 -5.981 1.590 0.832 1.00 1.00 C ATOM 313 O PHE A 21 -6.833 0.759 0.585 1.00 1.00 O ATOM 314 CB PHE A 21 -3.584 1.683 -0.001 1.00 1.00 C ATOM 315 CG PHE A 21 -3.447 0.164 0.187 1.00 1.00 C ATOM 316 CD1 PHE A 21 -3.811 -0.711 -0.806 1.00 1.00 C ATOM 317 CD2 PHE A 21 -2.957 -0.328 1.376 1.00 1.00 C ATOM 318 CE1 PHE A 21 -3.687 -2.072 -0.617 1.00 1.00 C ATOM 319 CE2 PHE A 21 -2.833 -1.687 1.565 1.00 1.00 C ATOM 320 CZ PHE A 21 -3.197 -2.560 0.565 1.00 1.00 C ATOM 0 H PHE A 21 -4.605 4.082 0.269 1.00 1.00 H new ATOM 0 HA PHE A 21 -5.419 1.593 -1.191 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -2.950 2.010 -0.825 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -3.234 2.197 0.894 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -4.197 -0.332 -1.741 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -2.669 0.353 2.163 1.00 1.00 H new ATOM 0 HE1 PHE A 21 -3.977 -2.754 -1.403 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -2.449 -2.068 2.500 1.00 1.00 H new ATOM 0 HZ PHE A 21 -3.097 -3.625 0.712 1.00 1.00 H new ATOM 330 N GLY A 22 -5.804 2.113 2.022 1.00 1.00 N ATOM 331 CA GLY A 22 -6.654 1.717 3.183 1.00 1.00 C ATOM 332 C GLY A 22 -5.846 1.313 4.419 1.00 1.00 C ATOM 333 O GLY A 22 -6.185 0.359 5.093 1.00 1.00 O ATOM 0 H GLY A 22 -5.092 2.811 2.238 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -7.311 2.547 3.443 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -7.294 0.885 2.888 1.00 1.00 H new ATOM 337 N LYS A 23 -4.801 2.058 4.672 1.00 1.00 N ATOM 338 CA LYS A 23 -3.916 1.799 5.846 1.00 1.00 C ATOM 339 C LYS A 23 -3.658 3.147 6.552 1.00 1.00 C ATOM 340 O LYS A 23 -2.958 3.979 6.007 1.00 1.00 O ATOM 341 CB LYS A 23 -2.590 1.170 5.352 1.00 1.00 C ATOM 342 CG LYS A 23 -2.837 -0.253 4.808 1.00 1.00 C ATOM 343 CD LYS A 23 -3.248 -1.220 5.951 1.00 1.00 C ATOM 344 CE LYS A 23 -3.548 -2.617 5.379 1.00 1.00 C ATOM 345 NZ LYS A 23 -2.318 -3.222 4.798 1.00 1.00 N ATOM 0 H LYS A 23 -4.518 2.854 4.100 1.00 1.00 H new ATOM 0 HA LYS A 23 -4.382 1.106 6.547 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.153 1.793 4.572 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.871 1.133 6.170 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -3.620 -0.226 4.050 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -1.934 -0.622 4.321 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -2.448 -1.285 6.689 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.127 -0.833 6.467 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -3.940 -3.261 6.166 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -4.320 -2.544 4.613 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -2.476 -3.431 3.792 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -1.525 -2.555 4.893 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -2.092 -4.102 5.303 1.00 1.00 H new ATOM 359 N PRO A 24 -4.215 3.348 7.730 1.00 1.00 N ATOM 360 CA PRO A 24 -4.120 4.646 8.464 1.00 1.00 C ATOM 361 C PRO A 24 -2.710 4.886 9.034 1.00 1.00 C ATOM 362 O PRO A 24 -2.492 5.832 9.766 1.00 1.00 O ATOM 363 CB PRO A 24 -5.196 4.528 9.535 1.00 1.00 C ATOM 364 CG PRO A 24 -5.112 3.024 9.893 1.00 1.00 C ATOM 365 CD PRO A 24 -5.005 2.349 8.510 1.00 1.00 C ATOM 0 HA PRO A 24 -4.280 5.514 7.824 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -4.991 5.166 10.394 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -6.181 4.806 9.159 1.00 1.00 H new ATOM 0 HG2 PRO A 24 -4.246 2.805 10.518 1.00 1.00 H new ATOM 0 HG3 PRO A 24 -5.993 2.689 10.440 1.00 1.00 H new ATOM 0 HD2 PRO A 24 -4.500 1.385 8.566 1.00 1.00 H new ATOM 0 HD3 PRO A 24 -5.985 2.170 8.068 1.00 1.00 H new ATOM 373 N ASN A 25 -1.807 4.011 8.676 1.00 1.00 N ATOM 374 CA ASN A 25 -0.393 4.078 9.124 1.00 1.00 C ATOM 375 C ASN A 25 0.483 4.098 7.880 1.00 1.00 C ATOM 376 O ASN A 25 0.517 3.149 7.121 1.00 1.00 O ATOM 377 CB ASN A 25 -0.093 2.845 10.004 1.00 1.00 C ATOM 378 CG ASN A 25 -1.087 1.690 9.754 1.00 1.00 C ATOM 379 OD1 ASN A 25 -1.285 1.235 8.644 1.00 1.00 O ATOM 380 ND2 ASN A 25 -1.735 1.191 10.770 1.00 1.00 N ATOM 0 H ASN A 25 -2.007 3.220 8.064 1.00 1.00 H new ATOM 0 HA ASN A 25 -0.197 4.972 9.716 1.00 1.00 H new ATOM 0 HB2 ASN A 25 0.921 2.498 9.805 1.00 1.00 H new ATOM 0 HB3 ASN A 25 -0.131 3.133 11.054 1.00 1.00 H new ATOM 0 HD21 ASN A 25 -2.398 0.429 10.628 1.00 1.00 H new ATOM 0 HD22 ASN A 25 -1.579 1.563 11.707 1.00 1.00 H new ATOM 387 N GLY A 26 1.159 5.204 7.719 1.00 1.00 N ATOM 388 CA GLY A 26 2.070 5.388 6.550 1.00 1.00 C ATOM 389 C GLY A 26 3.397 6.086 6.877 1.00 1.00 C ATOM 390 O GLY A 26 3.515 6.826 7.833 1.00 1.00 O ATOM 0 H GLY A 26 1.118 5.999 8.356 1.00 1.00 H new ATOM 0 HA2 GLY A 26 2.286 4.411 6.117 1.00 1.00 H new ATOM 0 HA3 GLY A 26 1.549 5.967 5.787 1.00 1.00 H new ATOM 394 N LYS A 27 4.361 5.804 6.045 1.00 1.00 N ATOM 395 CA LYS A 27 5.743 6.390 6.176 1.00 1.00 C ATOM 396 C LYS A 27 6.034 7.255 4.950 1.00 1.00 C ATOM 397 O LYS A 27 5.199 7.373 4.080 1.00 1.00 O ATOM 398 CB LYS A 27 6.780 5.254 6.244 1.00 1.00 C ATOM 399 CG LYS A 27 7.208 4.981 7.682 1.00 1.00 C ATOM 400 CD LYS A 27 7.886 3.585 7.744 1.00 1.00 C ATOM 401 CE LYS A 27 9.246 3.599 7.015 1.00 1.00 C ATOM 402 NZ LYS A 27 9.883 2.255 7.108 1.00 1.00 N ATOM 0 H LYS A 27 4.252 5.172 5.252 1.00 1.00 H new ATOM 0 HA LYS A 27 5.800 6.992 7.083 1.00 1.00 H new ATOM 0 HB2 LYS A 27 6.359 4.348 5.809 1.00 1.00 H new ATOM 0 HB3 LYS A 27 7.652 5.519 5.646 1.00 1.00 H new ATOM 0 HG2 LYS A 27 7.899 5.752 8.023 1.00 1.00 H new ATOM 0 HG3 LYS A 27 6.344 5.011 8.346 1.00 1.00 H new ATOM 0 HD2 LYS A 27 8.030 3.292 8.784 1.00 1.00 H new ATOM 0 HD3 LYS A 27 7.233 2.839 7.290 1.00 1.00 H new ATOM 0 HE2 LYS A 27 9.106 3.873 5.969 1.00 1.00 H new ATOM 0 HE3 LYS A 27 9.898 4.352 7.457 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 10.799 2.270 6.615 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 10.032 2.010 8.108 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 9.264 1.546 6.666 1.00 1.00 H new ATOM 416 N CYS A 28 7.203 7.843 4.918 1.00 1.00 N ATOM 417 CA CYS A 28 7.611 8.691 3.776 1.00 1.00 C ATOM 418 C CYS A 28 8.883 8.088 3.157 1.00 1.00 C ATOM 419 O CYS A 28 9.548 7.266 3.755 1.00 1.00 O ATOM 420 CB CYS A 28 7.916 10.119 4.223 1.00 1.00 C ATOM 421 SG CYS A 28 8.293 11.265 2.871 1.00 1.00 S ATOM 0 H CYS A 28 7.902 7.764 5.657 1.00 1.00 H new ATOM 0 HA CYS A 28 6.794 8.724 3.056 1.00 1.00 H new ATOM 0 HB2 CYS A 28 7.061 10.502 4.780 1.00 1.00 H new ATOM 0 HB3 CYS A 28 8.761 10.098 4.911 1.00 1.00 H new ATOM 426 N MET A 29 9.166 8.538 1.964 1.00 1.00 N ATOM 427 CA MET A 29 10.345 8.098 1.178 1.00 1.00 C ATOM 428 C MET A 29 10.877 9.346 0.479 1.00 1.00 C ATOM 429 O MET A 29 10.581 9.580 -0.670 1.00 1.00 O ATOM 430 CB MET A 29 9.917 7.027 0.143 1.00 1.00 C ATOM 431 CG MET A 29 9.356 5.787 0.853 1.00 1.00 C ATOM 432 SD MET A 29 8.896 4.392 -0.196 1.00 1.00 S ATOM 433 CE MET A 29 10.553 3.696 -0.417 1.00 1.00 C ATOM 0 H MET A 29 8.592 9.230 1.482 1.00 1.00 H new ATOM 0 HA MET A 29 11.111 7.649 1.810 1.00 1.00 H new ATOM 0 HB2 MET A 29 9.164 7.441 -0.527 1.00 1.00 H new ATOM 0 HB3 MET A 29 10.772 6.746 -0.472 1.00 1.00 H new ATOM 0 HG2 MET A 29 10.098 5.442 1.572 1.00 1.00 H new ATOM 0 HG3 MET A 29 8.477 6.089 1.422 1.00 1.00 H new ATOM 0 HE1 MET A 29 10.513 2.885 -1.144 1.00 1.00 H new ATOM 0 HE2 MET A 29 11.229 4.472 -0.776 1.00 1.00 H new ATOM 0 HE3 MET A 29 10.916 3.311 0.536 1.00 1.00 H new ATOM 443 N ASN A 30 11.649 10.098 1.227 1.00 1.00 N ATOM 444 CA ASN A 30 12.276 11.372 0.746 1.00 1.00 C ATOM 445 C ASN A 30 11.388 12.088 -0.290 1.00 1.00 C ATOM 446 O ASN A 30 11.814 12.441 -1.375 1.00 1.00 O ATOM 447 CB ASN A 30 13.666 11.008 0.164 1.00 1.00 C ATOM 448 CG ASN A 30 14.438 12.279 -0.212 1.00 1.00 C ATOM 449 OD1 ASN A 30 14.737 13.116 0.608 1.00 1.00 O ATOM 450 ND2 ASN A 30 14.778 12.461 -1.459 1.00 1.00 N ATOM 0 H ASN A 30 11.880 9.870 2.194 1.00 1.00 H new ATOM 0 HA ASN A 30 12.387 12.076 1.571 1.00 1.00 H new ATOM 0 HB2 ASN A 30 14.234 10.433 0.895 1.00 1.00 H new ATOM 0 HB3 ASN A 30 13.545 10.375 -0.715 1.00 1.00 H new ATOM 0 HD21 ASN A 30 15.289 13.301 -1.731 1.00 1.00 H new ATOM 0 HD22 ASN A 30 14.533 11.763 -2.162 1.00 1.00 H new ATOM 457 N GLY A 31 10.155 12.264 0.105 1.00 1.00 N ATOM 458 CA GLY A 31 9.135 12.935 -0.739 1.00 1.00 C ATOM 459 C GLY A 31 7.893 12.123 -1.042 1.00 1.00 C ATOM 460 O GLY A 31 6.840 12.715 -1.100 1.00 1.00 O ATOM 0 H GLY A 31 9.805 11.957 1.013 1.00 1.00 H new ATOM 0 HA2 GLY A 31 8.831 13.858 -0.244 1.00 1.00 H new ATOM 0 HA3 GLY A 31 9.601 13.218 -1.683 1.00 1.00 H new ATOM 464 N LYS A 32 7.976 10.832 -1.239 1.00 1.00 N ATOM 465 CA LYS A 32 6.758 10.063 -1.532 1.00 1.00 C ATOM 466 C LYS A 32 6.411 9.142 -0.377 1.00 1.00 C ATOM 467 O LYS A 32 7.257 8.668 0.336 1.00 1.00 O ATOM 468 CB LYS A 32 6.990 9.240 -2.728 1.00 1.00 C ATOM 469 CG LYS A 32 7.362 10.043 -3.991 1.00 1.00 C ATOM 470 CD LYS A 32 6.193 10.977 -4.395 1.00 1.00 C ATOM 471 CE LYS A 32 6.491 11.638 -5.749 1.00 1.00 C ATOM 472 NZ LYS A 32 6.552 10.609 -6.828 1.00 1.00 N ATOM 0 H LYS A 32 8.839 10.289 -1.207 1.00 1.00 H new ATOM 0 HA LYS A 32 5.936 10.761 -1.691 1.00 1.00 H new ATOM 0 HB2 LYS A 32 7.789 8.529 -2.516 1.00 1.00 H new ATOM 0 HB3 LYS A 32 6.092 8.658 -2.934 1.00 1.00 H new ATOM 0 HG2 LYS A 32 8.260 10.632 -3.805 1.00 1.00 H new ATOM 0 HG3 LYS A 32 7.592 9.361 -4.810 1.00 1.00 H new ATOM 0 HD2 LYS A 32 5.266 10.407 -4.456 1.00 1.00 H new ATOM 0 HD3 LYS A 32 6.048 11.742 -3.632 1.00 1.00 H new ATOM 0 HE2 LYS A 32 5.719 12.372 -5.981 1.00 1.00 H new ATOM 0 HE3 LYS A 32 7.437 12.177 -5.698 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 7.493 10.626 -7.271 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 6.378 9.668 -6.421 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 5.828 10.815 -7.545 1.00 1.00 H new ATOM 486 N CYS A 33 5.145 8.906 -0.256 1.00 1.00 N ATOM 487 CA CYS A 33 4.616 8.040 0.806 1.00 1.00 C ATOM 488 C CYS A 33 4.857 6.524 0.712 1.00 1.00 C ATOM 489 O CYS A 33 5.197 5.968 -0.304 1.00 1.00 O ATOM 490 CB CYS A 33 3.139 8.362 0.884 1.00 1.00 C ATOM 491 SG CYS A 33 2.703 9.896 1.736 1.00 1.00 S ATOM 0 H CYS A 33 4.433 9.294 -0.875 1.00 1.00 H new ATOM 0 HA CYS A 33 5.182 8.266 1.710 1.00 1.00 H new ATOM 0 HB2 CYS A 33 2.744 8.409 -0.131 1.00 1.00 H new ATOM 0 HB3 CYS A 33 2.634 7.536 1.385 1.00 1.00 H new ATOM 496 N ARG A 34 4.646 5.946 1.866 1.00 1.00 N ATOM 497 CA ARG A 34 4.773 4.499 2.161 1.00 1.00 C ATOM 498 C ARG A 34 3.536 4.164 3.007 1.00 1.00 C ATOM 499 O ARG A 34 3.006 5.027 3.683 1.00 1.00 O ATOM 500 CB ARG A 34 6.042 4.299 2.958 1.00 1.00 C ATOM 501 CG ARG A 34 6.231 2.841 3.452 1.00 1.00 C ATOM 502 CD ARG A 34 6.599 1.921 2.276 1.00 1.00 C ATOM 503 NE ARG A 34 6.744 0.534 2.817 1.00 1.00 N ATOM 504 CZ ARG A 34 5.984 -0.430 2.387 1.00 1.00 C ATOM 505 NH1 ARG A 34 4.712 -0.218 2.192 1.00 1.00 N ATOM 506 NH2 ARG A 34 6.528 -1.593 2.166 1.00 1.00 N ATOM 0 H ARG A 34 4.364 6.482 2.687 1.00 1.00 H new ATOM 0 HA ARG A 34 4.825 3.868 1.274 1.00 1.00 H new ATOM 0 HB2 ARG A 34 6.897 4.581 2.344 1.00 1.00 H new ATOM 0 HB3 ARG A 34 6.032 4.969 3.818 1.00 1.00 H new ATOM 0 HG2 ARG A 34 7.014 2.805 4.209 1.00 1.00 H new ATOM 0 HG3 ARG A 34 5.314 2.489 3.925 1.00 1.00 H new ATOM 0 HD2 ARG A 34 5.827 1.954 1.508 1.00 1.00 H new ATOM 0 HD3 ARG A 34 7.528 2.249 1.809 1.00 1.00 H new ATOM 0 HE ARG A 34 7.447 0.342 3.531 1.00 1.00 H new ATOM 0 HH11 ARG A 34 4.314 0.703 2.377 1.00 1.00 H new ATOM 0 HH12 ARG A 34 4.115 -0.973 1.855 1.00 1.00 H new ATOM 0 HH21 ARG A 34 7.525 -1.729 2.331 1.00 1.00 H new ATOM 0 HH22 ARG A 34 5.956 -2.368 1.829 1.00 1.00 H new ATOM 520 N CYS A 35 3.118 2.931 2.949 1.00 1.00 N ATOM 521 CA CYS A 35 1.948 2.462 3.711 1.00 1.00 C ATOM 522 C CYS A 35 2.430 1.316 4.602 1.00 1.00 C ATOM 523 O CYS A 35 3.540 0.839 4.459 1.00 1.00 O ATOM 524 CB CYS A 35 0.888 1.976 2.743 1.00 1.00 C ATOM 525 SG CYS A 35 -0.028 3.159 1.735 1.00 1.00 S ATOM 0 H CYS A 35 3.562 2.210 2.381 1.00 1.00 H new ATOM 0 HA CYS A 35 1.514 3.257 4.318 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.369 1.275 2.062 1.00 1.00 H new ATOM 0 HB3 CYS A 35 0.158 1.409 3.321 1.00 1.00 H new ATOM 530 N TYR A 36 1.577 0.908 5.499 1.00 1.00 N ATOM 531 CA TYR A 36 1.920 -0.195 6.434 1.00 1.00 C ATOM 532 C TYR A 36 0.998 -1.394 6.177 1.00 1.00 C ATOM 533 O TYR A 36 0.238 -1.402 5.229 1.00 1.00 O ATOM 534 CB TYR A 36 1.757 0.315 7.863 1.00 1.00 C ATOM 535 CG TYR A 36 2.920 1.223 8.336 1.00 1.00 C ATOM 536 CD1 TYR A 36 3.385 2.322 7.646 1.00 1.00 C ATOM 537 CD2 TYR A 36 3.502 0.897 9.545 1.00 1.00 C ATOM 538 CE1 TYR A 36 4.411 3.080 8.165 1.00 1.00 C ATOM 539 CE2 TYR A 36 4.524 1.651 10.059 1.00 1.00 C ATOM 540 CZ TYR A 36 4.985 2.747 9.376 1.00 1.00 C ATOM 541 OH TYR A 36 6.002 3.490 9.936 1.00 1.00 O ATOM 0 H TYR A 36 0.643 1.299 5.624 1.00 1.00 H new ATOM 0 HA TYR A 36 2.950 -0.518 6.281 1.00 1.00 H new ATOM 0 HB2 TYR A 36 0.821 0.869 7.937 1.00 1.00 H new ATOM 0 HB3 TYR A 36 1.676 -0.538 8.537 1.00 1.00 H new ATOM 0 HD1 TYR A 36 2.944 2.589 6.697 1.00 1.00 H new ATOM 0 HD2 TYR A 36 3.147 0.036 10.093 1.00 1.00 H new ATOM 0 HE1 TYR A 36 4.769 3.941 7.621 1.00 1.00 H new ATOM 0 HE2 TYR A 36 4.968 1.381 11.006 1.00 1.00 H new ATOM 0 HH TYR A 36 6.267 3.090 10.790 1.00 1.00 H new ATOM 551 N SER A 37 1.104 -2.371 7.042 1.00 1.00 N ATOM 552 CA SER A 37 0.279 -3.612 6.937 1.00 1.00 C ATOM 553 C SER A 37 -0.729 -3.677 8.093 1.00 1.00 C ATOM 554 O SER A 37 -1.891 -3.863 7.776 1.00 1.00 O ATOM 555 CB SER A 37 1.230 -4.834 6.967 1.00 1.00 C ATOM 556 OG SER A 37 1.981 -4.702 8.166 1.00 1.00 O ATOM 557 OXT SER A 37 -0.295 -3.537 9.226 1.00 1.00 O ATOM 0 H SER A 37 1.744 -2.359 7.836 1.00 1.00 H new ATOM 0 HA SER A 37 -0.285 -3.611 6.004 1.00 1.00 H new ATOM 0 HB2 SER A 37 0.669 -5.768 6.957 1.00 1.00 H new ATOM 0 HB3 SER A 37 1.883 -4.845 6.094 1.00 1.00 H new ATOM 0 HG SER A 37 1.457 -4.203 8.827 1.00 1.00 H new TER 563 SER A 37