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= -0.905 (180deg=-0.905) USER MOD Single : A 3 THR OG1 : rot -178:sc= -0.124 USER MOD Single : A 6 LYS NZ :NH3+ -164:sc= -0.0259 (180deg=-0.342) USER MOD Single : A 8 THR OG1 : rot -55:sc= 0.63 USER MOD Single : A 10 SER OG : rot 180:sc= -0.159 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -4.99! C(o=-5!,f=-3.4!) 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+ 174:sc= 0.341 (180deg=0.199) USER MOD Single : A 25 ASN : amide:sc= -1.31 K(o=-1.3,f=-1.9) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.259 K(o=-0.26,f=1) USER MOD Single : A 32 LYS NZ :NH3+ -161:sc= 0.838 (180deg=0.193) USER MOD Single : A 36 TYR OH : rot 180:sc= -0.999 USER MOD Single : A 37 SER OG : rot 180:sc= 0.00213 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 1.756 -0.883 1.433 1.00 1.00 N HETATM 2 CA PCA A 1 2.271 -0.799 0.039 1.00 1.00 C HETATM 3 CB PCA A 1 1.019 -0.980 -0.807 1.00 1.00 C HETATM 4 CG PCA A 1 0.148 -1.878 0.083 1.00 1.00 C HETATM 5 CD PCA A 1 0.591 -1.468 1.494 1.00 1.00 C HETATM 6 OE PCA A 1 -0.051 -1.669 2.498 1.00 1.00 O HETATM 7 C PCA A 1 3.013 0.499 -0.211 1.00 1.00 C HETATM 8 O PCA A 1 3.169 1.296 0.679 1.00 1.00 O HETATM 0 H2 PCA A 1 1.255 -1.785 1.564 1.00 1.00 H new HETATM 0 HA PCA A 1 3.022 -1.552 -0.200 1.00 1.00 H new HETATM 0 HB2 PCA A 1 0.533 -0.028 -1.023 1.00 1.00 H new HETATM 0 HB3 PCA A 1 1.240 -1.450 -1.765 1.00 1.00 H new HETATM 0 HG2 PCA A 1 -0.915 -1.700 -0.077 1.00 1.00 H new HETATM 0 HG3 PCA A 1 0.327 -2.936 -0.108 1.00 1.00 H new ATOM 15 N PHE A 2 3.454 0.700 -1.426 1.00 1.00 N ATOM 16 CA PHE A 2 4.179 1.920 -1.792 1.00 1.00 C ATOM 17 C PHE A 2 3.255 2.872 -2.554 1.00 1.00 C ATOM 18 O PHE A 2 2.302 2.467 -3.192 1.00 1.00 O ATOM 19 CB PHE A 2 5.313 1.473 -2.639 1.00 1.00 C ATOM 20 CG PHE A 2 6.446 0.830 -1.825 1.00 1.00 C ATOM 21 CD1 PHE A 2 6.309 -0.439 -1.311 1.00 1.00 C ATOM 22 CD2 PHE A 2 7.621 1.523 -1.597 1.00 1.00 C ATOM 23 CE1 PHE A 2 7.330 -1.013 -0.586 1.00 1.00 C ATOM 24 CE2 PHE A 2 8.643 0.948 -0.868 1.00 1.00 C ATOM 25 CZ PHE A 2 8.498 -0.316 -0.363 1.00 1.00 C ATOM 0 H PHE A 2 3.330 0.039 -2.193 1.00 1.00 H new ATOM 0 HA PHE A 2 4.536 2.465 -0.918 1.00 1.00 H new ATOM 0 HB2 PHE A 2 4.950 0.757 -3.376 1.00 1.00 H new ATOM 0 HB3 PHE A 2 5.707 2.326 -3.191 1.00 1.00 H new ATOM 0 HD1 PHE A 2 5.394 -0.989 -1.477 1.00 1.00 H new ATOM 0 HD2 PHE A 2 7.740 2.521 -1.992 1.00 1.00 H new ATOM 0 HE1 PHE A 2 7.215 -2.012 -0.191 1.00 1.00 H new ATOM 0 HE2 PHE A 2 9.558 1.496 -0.696 1.00 1.00 H new ATOM 0 HZ PHE A 2 9.296 -0.766 0.208 1.00 1.00 H new ATOM 35 N THR A 3 3.602 4.125 -2.442 1.00 1.00 N ATOM 36 CA THR A 3 2.847 5.229 -3.108 1.00 1.00 C ATOM 37 C THR A 3 3.824 6.280 -3.637 1.00 1.00 C ATOM 38 O THR A 3 4.983 6.296 -3.265 1.00 1.00 O ATOM 39 CB THR A 3 1.871 5.877 -2.092 1.00 1.00 C ATOM 40 OG1 THR A 3 2.606 5.975 -0.881 1.00 1.00 O ATOM 41 CG2 THR A 3 0.678 4.955 -1.777 1.00 1.00 C ATOM 0 H THR A 3 4.405 4.441 -1.898 1.00 1.00 H new ATOM 0 HA THR A 3 2.277 4.824 -3.944 1.00 1.00 H new ATOM 0 HB THR A 3 1.500 6.820 -2.492 1.00 1.00 H new ATOM 0 HG1 THR A 3 2.036 6.359 -0.182 1.00 1.00 H new ATOM 0 HG21 THR A 3 0.018 5.446 -1.062 1.00 1.00 H new ATOM 0 HG22 THR A 3 0.128 4.746 -2.694 1.00 1.00 H new ATOM 0 HG23 THR A 3 1.043 4.020 -1.352 1.00 1.00 H new ATOM 49 N ASP A 4 3.311 7.125 -4.494 1.00 1.00 N ATOM 50 CA ASP A 4 4.140 8.208 -5.097 1.00 1.00 C ATOM 51 C ASP A 4 3.445 9.555 -4.855 1.00 1.00 C ATOM 52 O ASP A 4 3.163 10.301 -5.773 1.00 1.00 O ATOM 53 CB ASP A 4 4.290 7.899 -6.597 1.00 1.00 C ATOM 54 CG ASP A 4 5.236 8.917 -7.269 1.00 1.00 C ATOM 55 OD1 ASP A 4 6.393 8.924 -6.881 1.00 1.00 O ATOM 56 OD2 ASP A 4 4.749 9.630 -8.131 1.00 1.00 O ATOM 0 H ASP A 4 2.340 7.109 -4.805 1.00 1.00 H new ATOM 0 HA ASP A 4 5.132 8.262 -4.648 1.00 1.00 H new ATOM 0 HB2 ASP A 4 4.680 6.890 -6.729 1.00 1.00 H new ATOM 0 HB3 ASP A 4 3.313 7.929 -7.079 1.00 1.00 H new ATOM 61 N VAL A 5 3.188 9.820 -3.597 1.00 1.00 N ATOM 62 CA VAL A 5 2.514 11.101 -3.210 1.00 1.00 C ATOM 63 C VAL A 5 3.550 12.010 -2.536 1.00 1.00 C ATOM 64 O VAL A 5 4.455 11.541 -1.878 1.00 1.00 O ATOM 65 CB VAL A 5 1.349 10.773 -2.235 1.00 1.00 C ATOM 66 CG1 VAL A 5 0.615 12.075 -1.822 1.00 1.00 C ATOM 67 CG2 VAL A 5 0.346 9.830 -2.935 1.00 1.00 C ATOM 0 H VAL A 5 3.417 9.202 -2.818 1.00 1.00 H new ATOM 0 HA VAL A 5 2.108 11.612 -4.083 1.00 1.00 H new ATOM 0 HB VAL A 5 1.757 10.292 -1.346 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -0.199 11.833 -1.139 1.00 1.00 H new ATOM 0 HG12 VAL A 5 1.316 12.747 -1.327 1.00 1.00 H new ATOM 0 HG13 VAL A 5 0.211 12.562 -2.709 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -0.472 9.598 -2.253 1.00 1.00 H new ATOM 0 HG22 VAL A 5 -0.051 10.317 -3.826 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.852 8.908 -3.221 1.00 1.00 H new ATOM 77 N LYS A 6 3.361 13.292 -2.722 1.00 1.00 N ATOM 78 CA LYS A 6 4.283 14.316 -2.138 1.00 1.00 C ATOM 79 C LYS A 6 4.123 14.378 -0.615 1.00 1.00 C ATOM 80 O LYS A 6 3.172 14.951 -0.121 1.00 1.00 O ATOM 81 CB LYS A 6 3.958 15.690 -2.768 1.00 1.00 C ATOM 82 CG LYS A 6 4.206 15.632 -4.292 1.00 1.00 C ATOM 83 CD LYS A 6 3.892 17.012 -4.911 1.00 1.00 C ATOM 84 CE LYS A 6 4.123 16.967 -6.434 1.00 1.00 C ATOM 85 NZ LYS A 6 5.553 16.672 -6.739 1.00 1.00 N ATOM 0 H LYS A 6 2.590 13.681 -3.265 1.00 1.00 H new ATOM 0 HA LYS A 6 5.316 14.044 -2.356 1.00 1.00 H new ATOM 0 HB2 LYS A 6 2.920 15.957 -2.568 1.00 1.00 H new ATOM 0 HB3 LYS A 6 4.579 16.464 -2.317 1.00 1.00 H new ATOM 0 HG2 LYS A 6 5.241 15.357 -4.494 1.00 1.00 H new ATOM 0 HG3 LYS A 6 3.578 14.865 -4.746 1.00 1.00 H new ATOM 0 HD2 LYS A 6 2.859 17.289 -4.699 1.00 1.00 H new ATOM 0 HD3 LYS A 6 4.526 17.775 -4.460 1.00 1.00 H new ATOM 0 HE2 LYS A 6 3.485 16.205 -6.882 1.00 1.00 H new ATOM 0 HE3 LYS A 6 3.840 17.921 -6.879 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 5.752 16.909 -7.732 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 6.165 17.240 -6.118 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 5.741 15.662 -6.580 1.00 1.00 H new ATOM 99 N CYS A 7 5.064 13.779 0.071 1.00 1.00 N ATOM 100 CA CYS A 7 5.013 13.772 1.568 1.00 1.00 C ATOM 101 C CYS A 7 6.196 14.522 2.181 1.00 1.00 C ATOM 102 O CYS A 7 7.221 14.706 1.554 1.00 1.00 O ATOM 103 CB CYS A 7 5.027 12.322 2.052 1.00 1.00 C ATOM 104 SG CYS A 7 6.434 11.304 1.546 1.00 1.00 S ATOM 0 H CYS A 7 5.864 13.296 -0.338 1.00 1.00 H new ATOM 0 HA CYS A 7 4.101 14.278 1.883 1.00 1.00 H new ATOM 0 HB2 CYS A 7 4.987 12.328 3.141 1.00 1.00 H new ATOM 0 HB3 CYS A 7 4.115 11.839 1.702 1.00 1.00 H new ATOM 109 N THR A 8 5.989 14.928 3.409 1.00 1.00 N ATOM 110 CA THR A 8 6.983 15.665 4.201 1.00 1.00 C ATOM 111 C THR A 8 6.954 15.079 5.625 1.00 1.00 C ATOM 112 O THR A 8 6.942 15.781 6.620 1.00 1.00 O ATOM 113 CB THR A 8 6.602 17.182 4.131 1.00 1.00 C ATOM 114 OG1 THR A 8 7.554 17.846 4.950 1.00 1.00 O ATOM 115 CG2 THR A 8 5.230 17.508 4.760 1.00 1.00 C ATOM 0 H THR A 8 5.115 14.760 3.908 1.00 1.00 H new ATOM 0 HA THR A 8 8.004 15.571 3.830 1.00 1.00 H new ATOM 0 HB THR A 8 6.577 17.478 3.082 1.00 1.00 H new ATOM 0 HG1 THR A 8 7.553 17.445 5.844 1.00 1.00 H new ATOM 0 HG21 THR A 8 5.035 18.577 4.674 1.00 1.00 H new ATOM 0 HG22 THR A 8 4.450 16.954 4.238 1.00 1.00 H new ATOM 0 HG23 THR A 8 5.235 17.224 5.812 1.00 1.00 H new ATOM 123 N GLY A 9 6.949 13.770 5.645 1.00 1.00 N ATOM 124 CA GLY A 9 6.920 12.984 6.915 1.00 1.00 C ATOM 125 C GLY A 9 5.736 12.006 6.903 1.00 1.00 C ATOM 126 O GLY A 9 4.769 12.196 6.193 1.00 1.00 O ATOM 0 H GLY A 9 6.964 13.195 4.803 1.00 1.00 H new ATOM 0 HA2 GLY A 9 7.854 12.435 7.033 1.00 1.00 H new ATOM 0 HA3 GLY A 9 6.836 13.658 7.767 1.00 1.00 H new ATOM 130 N SER A 10 5.877 10.984 7.708 1.00 1.00 N ATOM 131 CA SER A 10 4.863 9.902 7.868 1.00 1.00 C ATOM 132 C SER A 10 3.395 10.349 7.892 1.00 1.00 C ATOM 133 O SER A 10 2.566 9.806 7.192 1.00 1.00 O ATOM 134 CB SER A 10 5.204 9.159 9.151 1.00 1.00 C ATOM 135 OG SER A 10 6.528 8.671 8.969 1.00 1.00 O ATOM 0 H SER A 10 6.703 10.852 8.292 1.00 1.00 H new ATOM 0 HA SER A 10 4.925 9.276 6.978 1.00 1.00 H new ATOM 0 HB2 SER A 10 5.145 9.821 10.015 1.00 1.00 H new ATOM 0 HB3 SER A 10 4.505 8.341 9.328 1.00 1.00 H new ATOM 0 HG SER A 10 6.809 8.180 9.769 1.00 1.00 H new ATOM 141 N LYS A 11 3.146 11.332 8.717 1.00 1.00 N ATOM 142 CA LYS A 11 1.821 11.953 8.942 1.00 1.00 C ATOM 143 C LYS A 11 0.972 12.141 7.677 1.00 1.00 C ATOM 144 O LYS A 11 -0.231 12.093 7.733 1.00 1.00 O ATOM 145 CB LYS A 11 2.127 13.280 9.642 1.00 1.00 C ATOM 146 CG LYS A 11 0.870 13.769 10.302 1.00 1.00 C ATOM 147 CD LYS A 11 1.111 15.145 10.952 1.00 1.00 C ATOM 148 CE LYS A 11 -0.180 15.626 11.619 1.00 1.00 C ATOM 149 NZ LYS A 11 0.027 16.958 12.251 1.00 1.00 N ATOM 0 H LYS A 11 3.878 11.757 9.286 1.00 1.00 H new ATOM 0 HA LYS A 11 1.194 11.294 9.542 1.00 1.00 H new ATOM 0 HB2 LYS A 11 2.916 13.145 10.382 1.00 1.00 H new ATOM 0 HB3 LYS A 11 2.487 14.014 8.922 1.00 1.00 H new ATOM 0 HG2 LYS A 11 0.069 13.841 9.566 1.00 1.00 H new ATOM 0 HG3 LYS A 11 0.545 13.054 11.058 1.00 1.00 H new ATOM 0 HD2 LYS A 11 1.910 15.076 11.690 1.00 1.00 H new ATOM 0 HD3 LYS A 11 1.434 15.864 10.199 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -0.978 15.688 10.879 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -0.498 14.905 12.372 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -0.858 17.271 12.699 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 0.774 16.888 12.971 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 0.309 17.647 11.525 1.00 1.00 H new ATOM 163 N GLN A 12 1.643 12.354 6.577 1.00 1.00 N ATOM 164 CA GLN A 12 0.992 12.560 5.264 1.00 1.00 C ATOM 165 C GLN A 12 0.340 11.284 4.709 1.00 1.00 C ATOM 166 O GLN A 12 -0.733 11.307 4.155 1.00 1.00 O ATOM 167 CB GLN A 12 2.061 13.070 4.356 1.00 1.00 C ATOM 168 CG GLN A 12 2.328 14.589 4.500 1.00 1.00 C ATOM 169 CD GLN A 12 2.758 14.932 5.932 1.00 1.00 C ATOM 170 OE1 GLN A 12 1.944 15.096 6.820 1.00 1.00 O ATOM 171 NE2 GLN A 12 4.030 15.043 6.196 1.00 1.00 N ATOM 0 H GLN A 12 2.662 12.394 6.542 1.00 1.00 H new ATOM 0 HA GLN A 12 0.168 13.267 5.357 1.00 1.00 H new ATOM 0 HB2 GLN A 12 2.985 12.527 4.556 1.00 1.00 H new ATOM 0 HB3 GLN A 12 1.782 12.855 3.324 1.00 1.00 H new ATOM 0 HG2 GLN A 12 3.105 14.895 3.799 1.00 1.00 H new ATOM 0 HG3 GLN A 12 1.428 15.147 4.242 1.00 1.00 H new ATOM 0 HE21 GLN A 12 4.718 14.907 5.456 1.00 1.00 H new ATOM 0 HE22 GLN A 12 4.337 15.266 7.143 1.00 1.00 H new ATOM 180 N CYS A 13 1.046 10.201 4.897 1.00 1.00 N ATOM 181 CA CYS A 13 0.601 8.867 4.434 1.00 1.00 C ATOM 182 C CYS A 13 -0.559 8.328 5.221 1.00 1.00 C ATOM 183 O CYS A 13 -1.313 7.529 4.712 1.00 1.00 O ATOM 184 CB CYS A 13 1.737 7.904 4.560 1.00 1.00 C ATOM 185 SG CYS A 13 3.140 8.120 3.451 1.00 1.00 S ATOM 0 H CYS A 13 1.948 10.194 5.373 1.00 1.00 H new ATOM 0 HA CYS A 13 0.277 8.982 3.400 1.00 1.00 H new ATOM 0 HB2 CYS A 13 2.107 7.953 5.584 1.00 1.00 H new ATOM 0 HB3 CYS A 13 1.343 6.899 4.412 1.00 1.00 H new ATOM 190 N TRP A 14 -0.691 8.754 6.442 1.00 1.00 N ATOM 191 CA TRP A 14 -1.817 8.257 7.255 1.00 1.00 C ATOM 192 C TRP A 14 -3.177 8.553 6.555 1.00 1.00 C ATOM 193 O TRP A 14 -3.836 7.613 6.151 1.00 1.00 O ATOM 194 CB TRP A 14 -1.606 8.931 8.623 1.00 1.00 C ATOM 195 CG TRP A 14 -0.450 8.226 9.369 1.00 1.00 C ATOM 196 CD1 TRP A 14 0.752 7.890 8.834 1.00 1.00 C ATOM 197 CD2 TRP A 14 -0.472 7.836 10.662 1.00 1.00 C ATOM 198 NE1 TRP A 14 1.383 7.319 9.840 1.00 1.00 N ATOM 199 CE2 TRP A 14 0.730 7.235 10.987 1.00 1.00 C ATOM 200 CE3 TRP A 14 -1.467 7.950 11.633 1.00 1.00 C ATOM 201 CZ2 TRP A 14 0.950 6.747 12.271 1.00 1.00 C ATOM 202 CZ3 TRP A 14 -1.250 7.463 12.920 1.00 1.00 C ATOM 203 CH2 TRP A 14 -0.037 6.861 13.238 1.00 1.00 C ATOM 0 H TRP A 14 -0.071 9.419 6.905 1.00 1.00 H new ATOM 0 HA TRP A 14 -1.848 7.175 7.381 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -1.376 9.988 8.489 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -2.521 8.877 9.213 1.00 1.00 H new ATOM 0 HD1 TRP A 14 1.106 8.052 7.826 1.00 1.00 H new ATOM 0 HE1 TRP A 14 2.332 6.958 9.739 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -2.409 8.417 11.386 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 1.892 6.278 12.515 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -2.022 7.553 13.670 1.00 1.00 H new ATOM 0 HH2 TRP A 14 0.135 6.484 14.235 1.00 1.00 H new ATOM 214 N PRO A 15 -3.572 9.800 6.395 1.00 1.00 N ATOM 215 CA PRO A 15 -4.871 10.161 5.760 1.00 1.00 C ATOM 216 C PRO A 15 -4.918 9.732 4.285 1.00 1.00 C ATOM 217 O PRO A 15 -5.903 9.168 3.848 1.00 1.00 O ATOM 218 CB PRO A 15 -4.976 11.674 5.958 1.00 1.00 C ATOM 219 CG PRO A 15 -3.494 12.114 5.938 1.00 1.00 C ATOM 220 CD PRO A 15 -2.818 11.023 6.784 1.00 1.00 C ATOM 0 HA PRO A 15 -5.722 9.646 6.205 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -5.552 12.149 5.164 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -5.463 11.928 6.900 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -3.094 12.149 4.925 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -3.358 13.106 6.369 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -1.756 10.934 6.557 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -2.900 11.228 7.851 1.00 1.00 H new ATOM 228 N VAL A 16 -3.856 10.016 3.570 1.00 1.00 N ATOM 229 CA VAL A 16 -3.783 9.655 2.119 1.00 1.00 C ATOM 230 C VAL A 16 -3.857 8.143 1.888 1.00 1.00 C ATOM 231 O VAL A 16 -4.622 7.681 1.064 1.00 1.00 O ATOM 232 CB VAL A 16 -2.486 10.225 1.561 1.00 1.00 C ATOM 233 CG1 VAL A 16 -2.262 9.802 0.091 1.00 1.00 C ATOM 234 CG2 VAL A 16 -2.509 11.770 1.636 1.00 1.00 C ATOM 0 H VAL A 16 -3.028 10.488 3.934 1.00 1.00 H new ATOM 0 HA VAL A 16 -4.644 10.079 1.603 1.00 1.00 H new ATOM 0 HB VAL A 16 -1.671 9.829 2.166 1.00 1.00 H new ATOM 0 HG11 VAL A 16 -1.327 10.228 -0.272 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -2.214 8.715 0.029 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -3.087 10.164 -0.522 1.00 1.00 H new ATOM 0 HG21 VAL A 16 -1.577 12.168 1.235 1.00 1.00 H new ATOM 0 HG22 VAL A 16 -3.347 12.150 1.052 1.00 1.00 H new ATOM 0 HG23 VAL A 16 -2.619 12.082 2.674 1.00 1.00 H new ATOM 244 N CYS A 17 -3.059 7.408 2.617 1.00 1.00 N ATOM 245 CA CYS A 17 -3.081 5.926 2.443 1.00 1.00 C ATOM 246 C CYS A 17 -4.402 5.393 3.003 1.00 1.00 C ATOM 247 O CYS A 17 -4.910 4.410 2.503 1.00 1.00 O ATOM 248 CB CYS A 17 -1.934 5.247 3.198 1.00 1.00 C ATOM 249 SG CYS A 17 -1.751 3.501 2.764 1.00 1.00 S ATOM 0 H CYS A 17 -2.404 7.762 3.314 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.973 5.706 1.381 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -1.002 5.770 2.983 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -2.108 5.334 4.270 1.00 1.00 H new ATOM 254 N LYS A 18 -4.926 6.040 4.022 1.00 1.00 N ATOM 255 CA LYS A 18 -6.216 5.573 4.613 1.00 1.00 C ATOM 256 C LYS A 18 -7.308 5.656 3.535 1.00 1.00 C ATOM 257 O LYS A 18 -8.040 4.707 3.323 1.00 1.00 O ATOM 258 CB LYS A 18 -6.587 6.475 5.811 1.00 1.00 C ATOM 259 CG LYS A 18 -7.885 6.013 6.455 1.00 1.00 C ATOM 260 CD LYS A 18 -8.248 6.894 7.679 1.00 1.00 C ATOM 261 CE LYS A 18 -8.578 8.338 7.244 1.00 1.00 C ATOM 262 NZ LYS A 18 -8.963 9.148 8.433 1.00 1.00 N ATOM 0 H LYS A 18 -4.517 6.864 4.463 1.00 1.00 H new ATOM 0 HA LYS A 18 -6.122 4.544 4.961 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -5.784 6.457 6.548 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -6.689 7.507 5.476 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -8.692 6.053 5.723 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -7.789 4.973 6.768 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -9.103 6.463 8.201 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -7.416 6.904 8.384 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -7.714 8.786 6.752 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -9.391 8.332 6.518 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -9.184 10.119 8.134 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -9.799 8.726 8.885 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -8.175 9.165 9.111 1.00 1.00 H new ATOM 276 N GLN A 19 -7.384 6.790 2.884 1.00 1.00 N ATOM 277 CA GLN A 19 -8.426 6.952 1.817 1.00 1.00 C ATOM 278 C GLN A 19 -8.137 6.118 0.553 1.00 1.00 C ATOM 279 O GLN A 19 -9.052 5.571 -0.025 1.00 1.00 O ATOM 280 CB GLN A 19 -8.548 8.464 1.450 1.00 1.00 C ATOM 281 CG GLN A 19 -7.241 9.037 0.888 1.00 1.00 C ATOM 282 CD GLN A 19 -7.399 10.536 0.619 1.00 1.00 C ATOM 283 OE1 GLN A 19 -7.627 11.322 1.518 1.00 1.00 O ATOM 284 NE2 GLN A 19 -7.286 10.974 -0.596 1.00 1.00 N ATOM 0 H GLN A 19 -6.782 7.599 3.039 1.00 1.00 H new ATOM 0 HA GLN A 19 -9.367 6.578 2.220 1.00 1.00 H new ATOM 0 HB2 GLN A 19 -9.344 8.594 0.716 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -8.837 9.028 2.337 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -6.428 8.870 1.594 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -6.974 8.520 -0.034 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -7.095 10.323 -1.357 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -7.388 11.970 -0.791 1.00 1.00 H new ATOM 293 N MET A 20 -6.886 6.036 0.163 1.00 1.00 N ATOM 294 CA MET A 20 -6.478 5.277 -1.018 1.00 1.00 C ATOM 295 C MET A 20 -6.595 3.749 -0.889 1.00 1.00 C ATOM 296 O MET A 20 -7.257 3.116 -1.691 1.00 1.00 O ATOM 297 CB MET A 20 -5.030 5.672 -1.335 1.00 1.00 C ATOM 298 CG MET A 20 -4.954 7.084 -1.941 1.00 1.00 C ATOM 299 SD MET A 20 -3.303 7.721 -2.317 1.00 1.00 S ATOM 300 CE MET A 20 -3.078 6.928 -3.929 1.00 1.00 C ATOM 0 H MET A 20 -6.114 6.491 0.650 1.00 1.00 H new ATOM 0 HA MET A 20 -7.169 5.532 -1.822 1.00 1.00 H new ATOM 0 HB2 MET A 20 -4.433 5.633 -0.424 1.00 1.00 H new ATOM 0 HB3 MET A 20 -4.599 4.952 -2.030 1.00 1.00 H new ATOM 0 HG2 MET A 20 -5.539 7.091 -2.861 1.00 1.00 H new ATOM 0 HG3 MET A 20 -5.437 7.776 -1.251 1.00 1.00 H new ATOM 0 HE1 MET A 20 -2.104 7.200 -4.335 1.00 1.00 H new ATOM 0 HE2 MET A 20 -3.134 5.846 -3.813 1.00 1.00 H new ATOM 0 HE3 MET A 20 -3.861 7.260 -4.611 1.00 1.00 H new ATOM 310 N PHE A 21 -5.951 3.209 0.104 1.00 1.00 N ATOM 311 CA PHE A 21 -5.956 1.743 0.364 1.00 1.00 C ATOM 312 C PHE A 21 -6.822 1.374 1.582 1.00 1.00 C ATOM 313 O PHE A 21 -7.756 0.600 1.484 1.00 1.00 O ATOM 314 CB PHE A 21 -4.521 1.295 0.620 1.00 1.00 C ATOM 315 CG PHE A 21 -3.581 1.544 -0.561 1.00 1.00 C ATOM 316 CD1 PHE A 21 -3.156 2.823 -0.866 1.00 1.00 C ATOM 317 CD2 PHE A 21 -3.150 0.488 -1.343 1.00 1.00 C ATOM 318 CE1 PHE A 21 -2.311 3.044 -1.933 1.00 1.00 C ATOM 319 CE2 PHE A 21 -2.304 0.708 -2.411 1.00 1.00 C ATOM 320 CZ PHE A 21 -1.884 1.987 -2.706 1.00 1.00 C ATOM 0 H PHE A 21 -5.399 3.745 0.773 1.00 1.00 H new ATOM 0 HA PHE A 21 -6.380 1.242 -0.507 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -4.137 1.818 1.496 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -4.518 0.231 0.858 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -3.488 3.656 -0.264 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -3.478 -0.516 -1.116 1.00 1.00 H new ATOM 0 HE1 PHE A 21 -1.984 4.047 -2.163 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -1.971 -0.122 -3.016 1.00 1.00 H new ATOM 0 HZ PHE A 21 -1.222 2.160 -3.541 1.00 1.00 H new ATOM 330 N GLY A 22 -6.453 1.960 2.690 1.00 1.00 N ATOM 331 CA GLY A 22 -7.132 1.753 4.001 1.00 1.00 C ATOM 332 C GLY A 22 -6.096 1.268 5.024 1.00 1.00 C ATOM 333 O GLY A 22 -6.379 0.434 5.863 1.00 1.00 O ATOM 0 H GLY A 22 -5.666 2.607 2.739 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -7.590 2.682 4.340 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -7.933 1.021 3.899 1.00 1.00 H new ATOM 337 N LYS A 23 -4.918 1.827 4.900 1.00 1.00 N ATOM 338 CA LYS A 23 -3.757 1.514 5.786 1.00 1.00 C ATOM 339 C LYS A 23 -3.333 2.862 6.400 1.00 1.00 C ATOM 340 O LYS A 23 -2.379 3.463 5.942 1.00 1.00 O ATOM 341 CB LYS A 23 -2.586 0.909 4.949 1.00 1.00 C ATOM 342 CG LYS A 23 -2.760 -0.590 4.652 1.00 1.00 C ATOM 343 CD LYS A 23 -3.950 -0.891 3.723 1.00 1.00 C ATOM 344 CE LYS A 23 -3.897 -2.371 3.298 1.00 1.00 C ATOM 345 NZ LYS A 23 -3.976 -3.263 4.493 1.00 1.00 N ATOM 0 H LYS A 23 -4.707 2.522 4.184 1.00 1.00 H new ATOM 0 HA LYS A 23 -4.017 0.783 6.552 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.504 1.452 4.007 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.649 1.059 5.486 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -1.846 -0.972 4.196 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -2.896 -1.126 5.591 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -4.889 -0.680 4.235 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -3.914 -0.246 2.845 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -4.721 -2.590 2.619 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -2.974 -2.566 2.752 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -4.041 -4.254 4.183 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -3.124 -3.138 5.076 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -4.818 -3.019 5.053 1.00 1.00 H new ATOM 359 N PRO A 24 -4.043 3.314 7.411 1.00 1.00 N ATOM 360 CA PRO A 24 -3.878 4.688 7.972 1.00 1.00 C ATOM 361 C PRO A 24 -2.513 4.922 8.651 1.00 1.00 C ATOM 362 O PRO A 24 -2.328 5.919 9.321 1.00 1.00 O ATOM 363 CB PRO A 24 -5.059 4.828 8.932 1.00 1.00 C ATOM 364 CG PRO A 24 -5.229 3.381 9.443 1.00 1.00 C ATOM 365 CD PRO A 24 -5.093 2.555 8.151 1.00 1.00 C ATOM 0 HA PRO A 24 -3.880 5.450 7.192 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -4.846 5.525 9.743 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -5.955 5.191 8.427 1.00 1.00 H new ATOM 0 HG2 PRO A 24 -4.467 3.117 10.176 1.00 1.00 H new ATOM 0 HG3 PRO A 24 -6.197 3.230 9.921 1.00 1.00 H new ATOM 0 HD2 PRO A 24 -4.789 1.528 8.353 1.00 1.00 H new ATOM 0 HD3 PRO A 24 -6.030 2.507 7.596 1.00 1.00 H new ATOM 373 N ASN A 25 -1.608 3.996 8.460 1.00 1.00 N ATOM 374 CA ASN A 25 -0.250 4.071 9.032 1.00 1.00 C ATOM 375 C ASN A 25 0.740 3.849 7.907 1.00 1.00 C ATOM 376 O ASN A 25 0.875 2.767 7.369 1.00 1.00 O ATOM 377 CB ASN A 25 -0.110 3.005 10.104 1.00 1.00 C ATOM 378 CG ASN A 25 -0.995 1.768 9.843 1.00 1.00 C ATOM 379 OD1 ASN A 25 -2.207 1.826 9.921 1.00 1.00 O ATOM 380 ND2 ASN A 25 -0.438 0.633 9.526 1.00 1.00 N ATOM 0 H ASN A 25 -1.774 3.157 7.904 1.00 1.00 H new ATOM 0 HA ASN A 25 -0.061 5.042 9.490 1.00 1.00 H new ATOM 0 HB2 ASN A 25 0.933 2.693 10.164 1.00 1.00 H new ATOM 0 HB3 ASN A 25 -0.371 3.434 11.072 1.00 1.00 H new ATOM 0 HD21 ASN A 25 -1.017 -0.187 9.348 1.00 1.00 H new ATOM 0 HD22 ASN A 25 0.577 0.565 9.456 1.00 1.00 H new ATOM 387 N GLY A 26 1.395 4.929 7.599 1.00 1.00 N ATOM 388 CA GLY A 26 2.425 4.944 6.520 1.00 1.00 C ATOM 389 C GLY A 26 3.610 5.834 6.896 1.00 1.00 C ATOM 390 O GLY A 26 3.579 6.498 7.915 1.00 1.00 O ATOM 0 H GLY A 26 1.258 5.828 8.061 1.00 1.00 H new ATOM 0 HA2 GLY A 26 2.775 3.929 6.334 1.00 1.00 H new ATOM 0 HA3 GLY A 26 1.978 5.302 5.593 1.00 1.00 H new ATOM 394 N LYS A 27 4.619 5.820 6.058 1.00 1.00 N ATOM 395 CA LYS A 27 5.842 6.662 6.321 1.00 1.00 C ATOM 396 C LYS A 27 6.216 7.401 5.043 1.00 1.00 C ATOM 397 O LYS A 27 5.648 7.130 4.009 1.00 1.00 O ATOM 398 CB LYS A 27 7.035 5.772 6.779 1.00 1.00 C ATOM 399 CG LYS A 27 7.338 4.657 5.769 1.00 1.00 C ATOM 400 CD LYS A 27 8.254 3.588 6.411 1.00 1.00 C ATOM 401 CE LYS A 27 9.705 4.095 6.484 1.00 1.00 C ATOM 402 NZ LYS A 27 10.580 3.051 7.090 1.00 1.00 N ATOM 0 H LYS A 27 4.654 5.265 5.203 1.00 1.00 H new ATOM 0 HA LYS A 27 5.620 7.374 7.116 1.00 1.00 H new ATOM 0 HB2 LYS A 27 7.921 6.393 6.911 1.00 1.00 H new ATOM 0 HB3 LYS A 27 6.807 5.331 7.749 1.00 1.00 H new ATOM 0 HG2 LYS A 27 6.408 4.196 5.435 1.00 1.00 H new ATOM 0 HG3 LYS A 27 7.820 5.077 4.887 1.00 1.00 H new ATOM 0 HD2 LYS A 27 7.896 3.347 7.412 1.00 1.00 H new ATOM 0 HD3 LYS A 27 8.213 2.668 5.828 1.00 1.00 H new ATOM 0 HE2 LYS A 27 10.062 4.345 5.485 1.00 1.00 H new ATOM 0 HE3 LYS A 27 9.750 5.008 7.077 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 11.558 3.401 7.136 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 10.246 2.832 8.050 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 10.548 2.190 6.508 1.00 1.00 H new ATOM 416 N CYS A 28 7.154 8.309 5.122 1.00 1.00 N ATOM 417 CA CYS A 28 7.567 9.060 3.914 1.00 1.00 C ATOM 418 C CYS A 28 8.970 8.621 3.477 1.00 1.00 C ATOM 419 O CYS A 28 9.721 8.058 4.250 1.00 1.00 O ATOM 420 CB CYS A 28 7.536 10.559 4.239 1.00 1.00 C ATOM 421 SG CYS A 28 7.898 11.699 2.881 1.00 1.00 S ATOM 0 H CYS A 28 7.650 8.559 5.978 1.00 1.00 H new ATOM 0 HA CYS A 28 6.883 8.856 3.090 1.00 1.00 H new ATOM 0 HB2 CYS A 28 6.548 10.801 4.631 1.00 1.00 H new ATOM 0 HB3 CYS A 28 8.251 10.747 5.040 1.00 1.00 H new ATOM 426 N MET A 29 9.262 8.902 2.233 1.00 1.00 N ATOM 427 CA MET A 29 10.561 8.560 1.611 1.00 1.00 C ATOM 428 C MET A 29 11.029 9.821 0.887 1.00 1.00 C ATOM 429 O MET A 29 10.930 9.925 -0.312 1.00 1.00 O ATOM 430 CB MET A 29 10.367 7.374 0.620 1.00 1.00 C ATOM 431 CG MET A 29 9.730 6.169 1.341 1.00 1.00 C ATOM 432 SD MET A 29 9.463 4.668 0.365 1.00 1.00 S ATOM 433 CE MET A 29 11.056 3.866 0.680 1.00 1.00 C ATOM 0 H MET A 29 8.617 9.377 1.601 1.00 1.00 H new ATOM 0 HA MET A 29 11.302 8.246 2.346 1.00 1.00 H new ATOM 0 HB2 MET A 29 9.733 7.686 -0.210 1.00 1.00 H new ATOM 0 HB3 MET A 29 11.329 7.085 0.196 1.00 1.00 H new ATOM 0 HG2 MET A 29 10.362 5.911 2.191 1.00 1.00 H new ATOM 0 HG3 MET A 29 8.768 6.486 1.743 1.00 1.00 H new ATOM 0 HE1 MET A 29 11.092 2.910 0.158 1.00 1.00 H new ATOM 0 HE2 MET A 29 11.863 4.506 0.322 1.00 1.00 H new ATOM 0 HE3 MET A 29 11.174 3.699 1.751 1.00 1.00 H new ATOM 443 N ASN A 30 11.521 10.731 1.695 1.00 1.00 N ATOM 444 CA ASN A 30 12.047 12.061 1.247 1.00 1.00 C ATOM 445 C ASN A 30 11.306 12.551 -0.003 1.00 1.00 C ATOM 446 O ASN A 30 11.884 12.844 -1.031 1.00 1.00 O ATOM 447 CB ASN A 30 13.571 11.888 0.995 1.00 1.00 C ATOM 448 CG ASN A 30 14.270 13.254 0.870 1.00 1.00 C ATOM 449 OD1 ASN A 30 14.017 14.031 -0.020 1.00 1.00 O ATOM 450 ND2 ASN A 30 15.164 13.584 1.761 1.00 1.00 N ATOM 0 H ASN A 30 11.581 10.595 2.704 1.00 1.00 H new ATOM 0 HA ASN A 30 11.883 12.823 2.008 1.00 1.00 H new ATOM 0 HB2 ASN A 30 14.016 11.322 1.813 1.00 1.00 H new ATOM 0 HB3 ASN A 30 13.729 11.310 0.084 1.00 1.00 H new ATOM 0 HD21 ASN A 30 15.637 14.486 1.699 1.00 1.00 H new ATOM 0 HD22 ASN A 30 15.390 12.940 2.519 1.00 1.00 H new ATOM 457 N GLY A 31 10.009 12.607 0.152 1.00 1.00 N ATOM 458 CA GLY A 31 9.107 13.059 -0.935 1.00 1.00 C ATOM 459 C GLY A 31 8.026 12.076 -1.349 1.00 1.00 C ATOM 460 O GLY A 31 6.949 12.523 -1.688 1.00 1.00 O ATOM 0 H GLY A 31 9.529 12.349 1.015 1.00 1.00 H new ATOM 0 HA2 GLY A 31 8.628 13.986 -0.621 1.00 1.00 H new ATOM 0 HA3 GLY A 31 9.713 13.293 -1.810 1.00 1.00 H new ATOM 464 N LYS A 32 8.288 10.792 -1.338 1.00 1.00 N ATOM 465 CA LYS A 32 7.253 9.831 -1.736 1.00 1.00 C ATOM 466 C LYS A 32 6.800 9.003 -0.542 1.00 1.00 C ATOM 467 O LYS A 32 7.573 8.546 0.266 1.00 1.00 O ATOM 468 CB LYS A 32 7.807 8.917 -2.729 1.00 1.00 C ATOM 469 CG LYS A 32 8.570 9.598 -3.835 1.00 1.00 C ATOM 470 CD LYS A 32 9.065 8.546 -4.848 1.00 1.00 C ATOM 471 CE LYS A 32 9.848 9.239 -5.979 1.00 1.00 C ATOM 472 NZ LYS A 32 8.987 10.226 -6.693 1.00 1.00 N ATOM 0 H LYS A 32 9.182 10.382 -1.067 1.00 1.00 H new ATOM 0 HA LYS A 32 6.406 10.386 -2.140 1.00 1.00 H new ATOM 0 HB2 LYS A 32 8.469 8.211 -2.228 1.00 1.00 H new ATOM 0 HB3 LYS A 32 6.994 8.337 -3.167 1.00 1.00 H new ATOM 0 HG2 LYS A 32 7.932 10.327 -4.335 1.00 1.00 H new ATOM 0 HG3 LYS A 32 9.417 10.146 -3.422 1.00 1.00 H new ATOM 0 HD2 LYS A 32 9.701 7.816 -4.347 1.00 1.00 H new ATOM 0 HD3 LYS A 32 8.218 7.999 -5.262 1.00 1.00 H new ATOM 0 HE2 LYS A 32 10.722 9.744 -5.566 1.00 1.00 H new ATOM 0 HE3 LYS A 32 10.214 8.493 -6.684 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 9.402 10.441 -7.622 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 8.035 9.827 -6.823 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 8.922 11.100 -6.133 1.00 1.00 H new ATOM 486 N CYS A 33 5.520 8.848 -0.513 1.00 1.00 N ATOM 487 CA CYS A 33 4.849 8.078 0.563 1.00 1.00 C ATOM 488 C CYS A 33 5.011 6.547 0.555 1.00 1.00 C ATOM 489 O CYS A 33 5.312 5.942 -0.447 1.00 1.00 O ATOM 490 CB CYS A 33 3.363 8.420 0.538 1.00 1.00 C ATOM 491 SG CYS A 33 2.380 7.455 1.705 1.00 1.00 S ATOM 0 H CYS A 33 4.885 9.234 -1.212 1.00 1.00 H new ATOM 0 HA CYS A 33 5.359 8.385 1.476 1.00 1.00 H new ATOM 0 HB2 CYS A 33 3.239 9.480 0.760 1.00 1.00 H new ATOM 0 HB3 CYS A 33 2.978 8.258 -0.469 1.00 1.00 H new ATOM 496 N ARG A 34 4.797 5.991 1.724 1.00 1.00 N ATOM 497 CA ARG A 34 4.870 4.536 1.992 1.00 1.00 C ATOM 498 C ARG A 34 3.691 4.206 2.924 1.00 1.00 C ATOM 499 O ARG A 34 3.288 5.038 3.712 1.00 1.00 O ATOM 500 CB ARG A 34 6.180 4.272 2.670 1.00 1.00 C ATOM 501 CG ARG A 34 6.298 2.811 3.192 1.00 1.00 C ATOM 502 CD ARG A 34 6.376 1.791 2.051 1.00 1.00 C ATOM 503 NE ARG A 34 6.348 0.439 2.689 1.00 1.00 N ATOM 504 CZ ARG A 34 7.374 -0.357 2.615 1.00 1.00 C ATOM 505 NH1 ARG A 34 8.577 0.105 2.795 1.00 1.00 N ATOM 506 NH2 ARG A 34 7.158 -1.618 2.363 1.00 1.00 N ATOM 0 H ARG A 34 4.559 6.536 2.552 1.00 1.00 H new ATOM 0 HA ARG A 34 4.810 3.927 1.090 1.00 1.00 H new ATOM 0 HB2 ARG A 34 6.993 4.472 1.972 1.00 1.00 H new ATOM 0 HB3 ARG A 34 6.299 4.963 3.504 1.00 1.00 H new ATOM 0 HG2 ARG A 34 7.186 2.722 3.818 1.00 1.00 H new ATOM 0 HG3 ARG A 34 5.439 2.582 3.823 1.00 1.00 H new ATOM 0 HD2 ARG A 34 5.539 1.913 1.363 1.00 1.00 H new ATOM 0 HD3 ARG A 34 7.288 1.927 1.470 1.00 1.00 H new ATOM 0 HE ARG A 34 5.512 0.137 3.189 1.00 1.00 H new ATOM 0 HH11 ARG A 34 8.718 1.095 2.995 1.00 1.00 H new ATOM 0 HH12 ARG A 34 9.379 -0.523 2.736 1.00 1.00 H new ATOM 0 HH21 ARG A 34 6.205 -1.955 2.230 1.00 1.00 H new ATOM 0 HH22 ARG A 34 7.942 -2.267 2.299 1.00 1.00 H new ATOM 520 N CYS A 35 3.186 3.009 2.802 1.00 1.00 N ATOM 521 CA CYS A 35 2.062 2.507 3.612 1.00 1.00 C ATOM 522 C CYS A 35 2.591 1.229 4.271 1.00 1.00 C ATOM 523 O CYS A 35 3.593 0.694 3.831 1.00 1.00 O ATOM 524 CB CYS A 35 0.897 2.142 2.728 1.00 1.00 C ATOM 525 SG CYS A 35 -0.002 3.370 1.762 1.00 1.00 S ATOM 0 H CYS A 35 3.537 2.327 2.130 1.00 1.00 H new ATOM 0 HA CYS A 35 1.722 3.254 4.329 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.262 1.395 2.023 1.00 1.00 H new ATOM 0 HB3 CYS A 35 0.164 1.648 3.365 1.00 1.00 H new ATOM 530 N TYR A 36 1.919 0.763 5.292 1.00 1.00 N ATOM 531 CA TYR A 36 2.380 -0.471 5.968 1.00 1.00 C ATOM 532 C TYR A 36 1.318 -1.546 5.694 1.00 1.00 C ATOM 533 O TYR A 36 0.264 -1.224 5.185 1.00 1.00 O ATOM 534 CB TYR A 36 2.490 -0.220 7.460 1.00 1.00 C ATOM 535 CG TYR A 36 3.300 1.033 7.832 1.00 1.00 C ATOM 536 CD1 TYR A 36 4.320 1.559 7.070 1.00 1.00 C ATOM 537 CD2 TYR A 36 2.962 1.655 9.015 1.00 1.00 C ATOM 538 CE1 TYR A 36 4.975 2.689 7.499 1.00 1.00 C ATOM 539 CE2 TYR A 36 3.616 2.782 9.439 1.00 1.00 C ATOM 540 CZ TYR A 36 4.629 3.309 8.682 1.00 1.00 C ATOM 541 OH TYR A 36 5.284 4.443 9.116 1.00 1.00 O ATOM 0 H TYR A 36 1.076 1.186 5.680 1.00 1.00 H new ATOM 0 HA TYR A 36 3.357 -0.785 5.602 1.00 1.00 H new ATOM 0 HB2 TYR A 36 1.487 -0.127 7.876 1.00 1.00 H new ATOM 0 HB3 TYR A 36 2.950 -1.089 7.930 1.00 1.00 H new ATOM 0 HD1 TYR A 36 4.603 1.086 6.141 1.00 1.00 H new ATOM 0 HD2 TYR A 36 2.166 1.246 9.620 1.00 1.00 H new ATOM 0 HE1 TYR A 36 5.774 3.099 6.899 1.00 1.00 H new ATOM 0 HE2 TYR A 36 3.333 3.254 10.368 1.00 1.00 H new ATOM 0 HH TYR A 36 4.900 4.736 9.969 1.00 1.00 H new ATOM 551 N SER A 37 1.644 -2.769 6.041 1.00 1.00 N ATOM 552 CA SER A 37 0.754 -3.971 5.860 1.00 1.00 C ATOM 553 C SER A 37 -0.681 -3.689 5.367 1.00 1.00 C ATOM 554 O SER A 37 -0.937 -4.016 4.221 1.00 1.00 O ATOM 555 CB SER A 37 0.705 -4.726 7.208 1.00 1.00 C ATOM 556 OG SER A 37 2.057 -5.089 7.452 1.00 1.00 O ATOM 557 OXT SER A 37 -1.451 -3.158 6.155 1.00 1.00 O ATOM 0 H SER A 37 2.542 -2.997 6.467 1.00 1.00 H new ATOM 0 HA SER A 37 1.197 -4.559 5.056 1.00 1.00 H new ATOM 0 HB2 SER A 37 0.312 -4.094 8.005 1.00 1.00 H new ATOM 0 HB3 SER A 37 0.061 -5.603 7.150 1.00 1.00 H new ATOM 0 HG SER A 37 2.117 -5.577 8.300 1.00 1.00 H new TER 563 SER A 37