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 10 SER OG : rot 6:sc= 0.261 USER MOD Set 1.2: A 36 TYR OH : rot 180:sc= -1.52 USER MOD Set 2.1: A 3 THR OG1 : rot -130:sc= -0.454 USER MOD Set 2.2: A 20 MET CE :methyl -154:sc= -1.45 (180deg=-3.01!) USER MOD Set 3.1: A 8 THR OG1 : rot 180:sc= -0.199 USER MOD Set 3.2: A 12 GLN : amide:sc= -0.0999 K(o=-0.3,f=-4.2!) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.818 (180deg=-0.818) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -163:sc= -0.0301 (180deg=-0.37) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.0871 K(o=-0.087,f=-2.1!) USER MOD Single : A 23 LYS NZ :NH3+ -143:sc= -0.201 (180deg=-1.95!) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.783 F(o=-5.3!,f=-0.78) USER MOD Single : A 27 LYS NZ :NH3+ 166:sc= -0.0305 (180deg=-0.261) USER MOD Single : A 29 MET CE :methyl -105:sc= -0.203 (180deg=-3.61!) USER MOD Single : A 30 ASN : amide:sc= -0.28 X(o=-0.28,f=-0.28) USER MOD Single : A 32 LYS NZ :NH3+ -159:sc= 0.537 (180deg=0.3) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 1.938 -0.614 1.417 1.00 1.00 N HETATM 2 CA PCA A 1 2.688 -0.579 0.132 1.00 1.00 C HETATM 3 CB PCA A 1 1.650 -0.974 -0.904 1.00 1.00 C HETATM 4 CG PCA A 1 0.669 -1.840 -0.087 1.00 1.00 C HETATM 5 CD PCA A 1 0.830 -1.292 1.330 1.00 1.00 C HETATM 6 OE PCA A 1 0.032 -1.476 2.226 1.00 1.00 O HETATM 7 C PCA A 1 3.283 0.805 -0.096 1.00 1.00 C HETATM 8 O PCA A 1 2.959 1.741 0.596 1.00 1.00 O HETATM 0 H2 PCA A 1 1.538 -1.563 1.560 1.00 1.00 H new HETATM 0 HA PCA A 1 3.545 -1.251 0.098 1.00 1.00 H new HETATM 0 HB2 PCA A 1 1.158 -0.103 -1.337 1.00 1.00 H new HETATM 0 HB3 PCA A 1 2.093 -1.532 -1.729 1.00 1.00 H new HETATM 0 HG2 PCA A 1 -0.355 -1.738 -0.446 1.00 1.00 H new HETATM 0 HG3 PCA A 1 0.922 -2.899 -0.142 1.00 1.00 H new ATOM 15 N PHE A 2 4.135 0.915 -1.082 1.00 1.00 N ATOM 16 CA PHE A 2 4.781 2.175 -1.425 1.00 1.00 C ATOM 17 C PHE A 2 4.062 2.864 -2.588 1.00 1.00 C ATOM 18 O PHE A 2 3.547 2.223 -3.484 1.00 1.00 O ATOM 19 CB PHE A 2 6.189 1.794 -1.761 1.00 1.00 C ATOM 20 CG PHE A 2 6.296 0.698 -2.847 1.00 1.00 C ATOM 21 CD1 PHE A 2 6.214 -0.636 -2.520 1.00 1.00 C ATOM 22 CD2 PHE A 2 6.473 1.052 -4.173 1.00 1.00 C ATOM 23 CE1 PHE A 2 6.308 -1.604 -3.499 1.00 1.00 C ATOM 24 CE2 PHE A 2 6.565 0.085 -5.152 1.00 1.00 C ATOM 25 CZ PHE A 2 6.482 -1.239 -4.816 1.00 1.00 C ATOM 0 H PHE A 2 4.408 0.134 -1.679 1.00 1.00 H new ATOM 0 HA PHE A 2 4.751 2.901 -0.613 1.00 1.00 H new ATOM 0 HB2 PHE A 2 6.725 2.681 -2.099 1.00 1.00 H new ATOM 0 HB3 PHE A 2 6.687 1.446 -0.856 1.00 1.00 H new ATOM 0 HD1 PHE A 2 6.075 -0.928 -1.489 1.00 1.00 H new ATOM 0 HD2 PHE A 2 6.540 2.095 -4.444 1.00 1.00 H new ATOM 0 HE1 PHE A 2 6.245 -2.649 -3.233 1.00 1.00 H new ATOM 0 HE2 PHE A 2 6.703 0.373 -6.184 1.00 1.00 H new ATOM 0 HZ PHE A 2 6.553 -1.997 -5.582 1.00 1.00 H new ATOM 35 N THR A 3 4.065 4.168 -2.507 1.00 1.00 N ATOM 36 CA THR A 3 3.417 5.030 -3.544 1.00 1.00 C ATOM 37 C THR A 3 4.353 6.160 -3.968 1.00 1.00 C ATOM 38 O THR A 3 5.393 6.370 -3.375 1.00 1.00 O ATOM 39 CB THR A 3 2.109 5.640 -2.980 1.00 1.00 C ATOM 40 OG1 THR A 3 2.455 6.237 -1.737 1.00 1.00 O ATOM 41 CG2 THR A 3 1.086 4.552 -2.620 1.00 1.00 C ATOM 0 H THR A 3 4.501 4.687 -1.745 1.00 1.00 H new ATOM 0 HA THR A 3 3.192 4.410 -4.412 1.00 1.00 H new ATOM 0 HB THR A 3 1.689 6.319 -3.722 1.00 1.00 H new ATOM 0 HG1 THR A 3 1.829 5.938 -1.045 1.00 1.00 H new ATOM 0 HG21 THR A 3 0.182 5.018 -2.228 1.00 1.00 H new ATOM 0 HG22 THR A 3 0.840 3.975 -3.511 1.00 1.00 H new ATOM 0 HG23 THR A 3 1.510 3.890 -1.865 1.00 1.00 H new ATOM 49 N ASP A 4 3.928 6.846 -4.995 1.00 1.00 N ATOM 50 CA ASP A 4 4.650 7.980 -5.585 1.00 1.00 C ATOM 51 C ASP A 4 3.798 9.240 -5.335 1.00 1.00 C ATOM 52 O ASP A 4 3.547 10.020 -6.234 1.00 1.00 O ATOM 53 CB ASP A 4 4.803 7.623 -7.056 1.00 1.00 C ATOM 54 CG ASP A 4 3.538 6.946 -7.634 1.00 1.00 C ATOM 55 OD1 ASP A 4 2.516 7.614 -7.659 1.00 1.00 O ATOM 56 OD2 ASP A 4 3.668 5.794 -8.013 1.00 1.00 O ATOM 0 H ASP A 4 3.049 6.639 -5.469 1.00 1.00 H new ATOM 0 HA ASP A 4 5.636 8.178 -5.164 1.00 1.00 H new ATOM 0 HB2 ASP A 4 5.020 8.527 -7.625 1.00 1.00 H new ATOM 0 HB3 ASP A 4 5.657 6.956 -7.178 1.00 1.00 H new ATOM 61 N VAL A 5 3.379 9.392 -4.101 1.00 1.00 N ATOM 62 CA VAL A 5 2.538 10.569 -3.709 1.00 1.00 C ATOM 63 C VAL A 5 3.318 11.524 -2.789 1.00 1.00 C ATOM 64 O VAL A 5 3.753 11.155 -1.716 1.00 1.00 O ATOM 65 CB VAL A 5 1.262 10.035 -3.001 1.00 1.00 C ATOM 66 CG1 VAL A 5 0.373 11.206 -2.518 1.00 1.00 C ATOM 67 CG2 VAL A 5 0.451 9.188 -4.008 1.00 1.00 C ATOM 0 H VAL A 5 3.586 8.744 -3.341 1.00 1.00 H new ATOM 0 HA VAL A 5 2.261 11.138 -4.596 1.00 1.00 H new ATOM 0 HB VAL A 5 1.563 9.437 -2.141 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -0.515 10.810 -2.025 1.00 1.00 H new ATOM 0 HG12 VAL A 5 0.933 11.822 -1.815 1.00 1.00 H new ATOM 0 HG13 VAL A 5 0.073 11.812 -3.373 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -0.448 8.807 -3.523 1.00 1.00 H new ATOM 0 HG22 VAL A 5 0.169 9.807 -4.860 1.00 1.00 H new ATOM 0 HG23 VAL A 5 1.059 8.352 -4.353 1.00 1.00 H new ATOM 77 N LYS A 6 3.459 12.729 -3.281 1.00 1.00 N ATOM 78 CA LYS A 6 4.182 13.828 -2.565 1.00 1.00 C ATOM 79 C LYS A 6 3.941 13.893 -1.052 1.00 1.00 C ATOM 80 O LYS A 6 2.842 14.177 -0.618 1.00 1.00 O ATOM 81 CB LYS A 6 3.782 15.174 -3.190 1.00 1.00 C ATOM 82 CG LYS A 6 4.242 15.257 -4.663 1.00 1.00 C ATOM 83 CD LYS A 6 5.787 15.212 -4.786 1.00 1.00 C ATOM 84 CE LYS A 6 6.182 15.386 -6.261 1.00 1.00 C ATOM 85 NZ LYS A 6 7.666 15.339 -6.397 1.00 1.00 N ATOM 0 H LYS A 6 3.086 13.008 -4.189 1.00 1.00 H new ATOM 0 HA LYS A 6 5.243 13.611 -2.685 1.00 1.00 H new ATOM 0 HB2 LYS A 6 2.700 15.298 -3.135 1.00 1.00 H new ATOM 0 HB3 LYS A 6 4.226 15.990 -2.620 1.00 1.00 H new ATOM 0 HG2 LYS A 6 3.808 14.431 -5.227 1.00 1.00 H new ATOM 0 HG3 LYS A 6 3.868 16.179 -5.109 1.00 1.00 H new ATOM 0 HD2 LYS A 6 6.235 16.001 -4.182 1.00 1.00 H new ATOM 0 HD3 LYS A 6 6.167 14.264 -4.405 1.00 1.00 H new ATOM 0 HE2 LYS A 6 5.728 14.599 -6.864 1.00 1.00 H new ATOM 0 HE3 LYS A 6 5.803 16.336 -6.639 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 7.927 15.457 -7.397 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 8.090 16.105 -5.836 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 8.017 14.422 -6.054 1.00 1.00 H new ATOM 99 N CYS A 7 4.983 13.621 -0.303 1.00 1.00 N ATOM 100 CA CYS A 7 4.872 13.658 1.186 1.00 1.00 C ATOM 101 C CYS A 7 5.886 14.622 1.789 1.00 1.00 C ATOM 102 O CYS A 7 6.762 15.139 1.120 1.00 1.00 O ATOM 103 CB CYS A 7 5.126 12.270 1.813 1.00 1.00 C ATOM 104 SG CYS A 7 6.681 11.421 1.440 1.00 1.00 S ATOM 0 H CYS A 7 5.906 13.375 -0.661 1.00 1.00 H new ATOM 0 HA CYS A 7 3.856 13.985 1.405 1.00 1.00 H new ATOM 0 HB2 CYS A 7 5.060 12.379 2.896 1.00 1.00 H new ATOM 0 HB3 CYS A 7 4.310 11.615 1.508 1.00 1.00 H new ATOM 109 N THR A 8 5.699 14.812 3.067 1.00 1.00 N ATOM 110 CA THR A 8 6.520 15.681 3.903 1.00 1.00 C ATOM 111 C THR A 8 7.023 14.870 5.099 1.00 1.00 C ATOM 112 O THR A 8 8.176 14.965 5.473 1.00 1.00 O ATOM 113 CB THR A 8 5.674 16.895 4.382 1.00 1.00 C ATOM 114 OG1 THR A 8 4.568 16.340 5.080 1.00 1.00 O ATOM 115 CG2 THR A 8 5.038 17.649 3.198 1.00 1.00 C ATOM 0 H THR A 8 4.948 14.355 3.584 1.00 1.00 H new ATOM 0 HA THR A 8 7.372 16.059 3.337 1.00 1.00 H new ATOM 0 HB THR A 8 6.311 17.566 4.958 1.00 1.00 H new ATOM 0 HG1 THR A 8 3.994 17.062 5.410 1.00 1.00 H new ATOM 0 HG21 THR A 8 4.455 18.490 3.573 1.00 1.00 H new ATOM 0 HG22 THR A 8 5.823 18.017 2.537 1.00 1.00 H new ATOM 0 HG23 THR A 8 4.386 16.973 2.645 1.00 1.00 H new ATOM 123 N GLY A 9 6.123 14.094 5.657 1.00 1.00 N ATOM 124 CA GLY A 9 6.471 13.246 6.839 1.00 1.00 C ATOM 125 C GLY A 9 5.654 11.955 6.887 1.00 1.00 C ATOM 126 O GLY A 9 4.699 11.788 6.152 1.00 1.00 O ATOM 0 H GLY A 9 5.157 14.012 5.341 1.00 1.00 H new ATOM 0 HA2 GLY A 9 7.533 13.001 6.807 1.00 1.00 H new ATOM 0 HA3 GLY A 9 6.302 13.814 7.754 1.00 1.00 H new ATOM 130 N SER A 10 6.073 11.080 7.769 1.00 1.00 N ATOM 131 CA SER A 10 5.405 9.772 7.963 1.00 1.00 C ATOM 132 C SER A 10 3.903 9.941 8.252 1.00 1.00 C ATOM 133 O SER A 10 3.077 9.489 7.490 1.00 1.00 O ATOM 134 CB SER A 10 6.103 9.045 9.121 1.00 1.00 C ATOM 135 OG SER A 10 5.411 7.813 9.266 1.00 1.00 O ATOM 0 H SER A 10 6.877 11.232 8.378 1.00 1.00 H new ATOM 0 HA SER A 10 5.485 9.186 7.047 1.00 1.00 H new ATOM 0 HB2 SER A 10 7.158 8.879 8.902 1.00 1.00 H new ATOM 0 HB3 SER A 10 6.056 9.632 10.038 1.00 1.00 H new ATOM 0 HG SER A 10 4.755 7.719 8.544 1.00 1.00 H new ATOM 141 N LYS A 11 3.625 10.594 9.355 1.00 1.00 N ATOM 142 CA LYS A 11 2.244 10.879 9.836 1.00 1.00 C ATOM 143 C LYS A 11 1.258 11.332 8.753 1.00 1.00 C ATOM 144 O LYS A 11 0.112 10.934 8.761 1.00 1.00 O ATOM 145 CB LYS A 11 2.362 11.944 10.931 1.00 1.00 C ATOM 146 CG LYS A 11 3.160 11.380 12.129 1.00 1.00 C ATOM 147 CD LYS A 11 3.243 12.454 13.235 1.00 1.00 C ATOM 148 CE LYS A 11 4.042 11.907 14.435 1.00 1.00 C ATOM 149 NZ LYS A 11 3.352 10.725 15.027 1.00 1.00 N ATOM 0 H LYS A 11 4.349 10.960 9.974 1.00 1.00 H new ATOM 0 HA LYS A 11 1.822 9.944 10.204 1.00 1.00 H new ATOM 0 HB2 LYS A 11 2.859 12.830 10.537 1.00 1.00 H new ATOM 0 HB3 LYS A 11 1.369 12.254 11.258 1.00 1.00 H new ATOM 0 HG2 LYS A 11 2.676 10.482 12.513 1.00 1.00 H new ATOM 0 HG3 LYS A 11 4.162 11.091 11.810 1.00 1.00 H new ATOM 0 HD2 LYS A 11 3.722 13.353 12.847 1.00 1.00 H new ATOM 0 HD3 LYS A 11 2.240 12.739 13.554 1.00 1.00 H new ATOM 0 HE2 LYS A 11 5.045 11.627 14.114 1.00 1.00 H new ATOM 0 HE3 LYS A 11 4.155 12.685 15.190 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 3.727 10.546 15.981 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 2.331 10.913 15.086 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 3.517 9.891 14.428 1.00 1.00 H new ATOM 163 N GLN A 12 1.735 12.156 7.860 1.00 1.00 N ATOM 164 CA GLN A 12 0.887 12.684 6.743 1.00 1.00 C ATOM 165 C GLN A 12 0.282 11.567 5.866 1.00 1.00 C ATOM 166 O GLN A 12 -0.795 11.684 5.326 1.00 1.00 O ATOM 167 CB GLN A 12 1.748 13.593 5.924 1.00 1.00 C ATOM 168 CG GLN A 12 0.952 14.324 4.823 1.00 1.00 C ATOM 169 CD GLN A 12 1.909 15.244 4.056 1.00 1.00 C ATOM 170 OE1 GLN A 12 2.853 14.798 3.437 1.00 1.00 O ATOM 171 NE2 GLN A 12 1.705 16.532 4.070 1.00 1.00 N ATOM 0 H GLN A 12 2.697 12.495 7.855 1.00 1.00 H new ATOM 0 HA GLN A 12 0.034 13.217 7.164 1.00 1.00 H new ATOM 0 HB2 GLN A 12 2.219 14.328 6.577 1.00 1.00 H new ATOM 0 HB3 GLN A 12 2.549 13.014 5.465 1.00 1.00 H new ATOM 0 HG2 GLN A 12 0.495 13.603 4.145 1.00 1.00 H new ATOM 0 HG3 GLN A 12 0.142 14.904 5.264 1.00 1.00 H new ATOM 0 HE21 GLN A 12 0.915 16.918 4.587 1.00 1.00 H new ATOM 0 HE22 GLN A 12 2.336 17.154 3.564 1.00 1.00 H new ATOM 180 N CYS A 13 1.028 10.498 5.776 1.00 1.00 N ATOM 181 CA CYS A 13 0.607 9.329 4.965 1.00 1.00 C ATOM 182 C CYS A 13 -0.370 8.425 5.673 1.00 1.00 C ATOM 183 O CYS A 13 -0.847 7.475 5.090 1.00 1.00 O ATOM 184 CB CYS A 13 1.862 8.559 4.583 1.00 1.00 C ATOM 185 SG CYS A 13 2.762 9.275 3.192 1.00 1.00 S ATOM 0 H CYS A 13 1.929 10.388 6.242 1.00 1.00 H new ATOM 0 HA CYS A 13 0.077 9.695 4.085 1.00 1.00 H new ATOM 0 HB2 CYS A 13 2.525 8.512 5.447 1.00 1.00 H new ATOM 0 HB3 CYS A 13 1.587 7.534 4.336 1.00 1.00 H new ATOM 190 N TRP A 14 -0.660 8.727 6.910 1.00 1.00 N ATOM 191 CA TRP A 14 -1.618 7.896 7.652 1.00 1.00 C ATOM 192 C TRP A 14 -3.029 8.144 7.050 1.00 1.00 C ATOM 193 O TRP A 14 -3.634 7.197 6.579 1.00 1.00 O ATOM 194 CB TRP A 14 -1.479 8.314 9.125 1.00 1.00 C ATOM 195 CG TRP A 14 -0.164 7.770 9.712 1.00 1.00 C ATOM 196 CD1 TRP A 14 1.036 7.822 9.092 1.00 1.00 C ATOM 197 CD2 TRP A 14 -0.013 7.167 10.912 1.00 1.00 C ATOM 198 NE1 TRP A 14 1.849 7.249 9.954 1.00 1.00 N ATOM 199 CE2 TRP A 14 1.315 6.819 11.083 1.00 1.00 C ATOM 200 CE3 TRP A 14 -0.936 6.873 11.914 1.00 1.00 C ATOM 201 CZ2 TRP A 14 1.732 6.179 12.246 1.00 1.00 C ATOM 202 CZ3 TRP A 14 -0.521 6.232 13.079 1.00 1.00 C ATOM 203 CH2 TRP A 14 0.808 5.886 13.245 1.00 1.00 C ATOM 0 H TRP A 14 -0.270 9.514 7.428 1.00 1.00 H new ATOM 0 HA TRP A 14 -1.440 6.823 7.581 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -1.499 9.401 9.205 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -2.325 7.936 9.699 1.00 1.00 H new ATOM 0 HD1 TRP A 14 1.271 8.235 8.122 1.00 1.00 H new ATOM 0 HE1 TRP A 14 2.845 7.142 9.759 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -1.974 7.142 11.787 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 2.770 5.910 12.373 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -1.238 6.005 13.854 1.00 1.00 H new ATOM 0 HH2 TRP A 14 1.128 5.389 14.149 1.00 1.00 H new ATOM 214 N PRO A 15 -3.526 9.369 7.052 1.00 1.00 N ATOM 215 CA PRO A 15 -4.810 9.718 6.384 1.00 1.00 C ATOM 216 C PRO A 15 -4.715 9.554 4.862 1.00 1.00 C ATOM 217 O PRO A 15 -5.605 8.978 4.269 1.00 1.00 O ATOM 218 CB PRO A 15 -5.088 11.158 6.819 1.00 1.00 C ATOM 219 CG PRO A 15 -3.665 11.732 6.977 1.00 1.00 C ATOM 220 CD PRO A 15 -2.926 10.585 7.685 1.00 1.00 C ATOM 0 HA PRO A 15 -5.628 9.057 6.670 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -5.667 11.704 6.074 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -5.650 11.200 7.752 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -3.214 11.973 6.014 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -3.659 12.647 7.570 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -1.849 10.636 7.524 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -3.088 10.603 8.763 1.00 1.00 H new ATOM 228 N VAL A 16 -3.656 10.057 4.264 1.00 1.00 N ATOM 229 CA VAL A 16 -3.521 9.923 2.778 1.00 1.00 C ATOM 230 C VAL A 16 -3.579 8.441 2.368 1.00 1.00 C ATOM 231 O VAL A 16 -4.258 8.093 1.418 1.00 1.00 O ATOM 232 CB VAL A 16 -2.205 10.574 2.366 1.00 1.00 C ATOM 233 CG1 VAL A 16 -1.942 10.411 0.850 1.00 1.00 C ATOM 234 CG2 VAL A 16 -2.258 12.089 2.680 1.00 1.00 C ATOM 0 H VAL A 16 -2.893 10.546 4.733 1.00 1.00 H new ATOM 0 HA VAL A 16 -4.344 10.423 2.268 1.00 1.00 H new ATOM 0 HB VAL A 16 -1.406 10.084 2.923 1.00 1.00 H new ATOM 0 HG11 VAL A 16 -0.996 10.887 0.592 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -1.895 9.351 0.601 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -2.749 10.880 0.288 1.00 1.00 H new ATOM 0 HG21 VAL A 16 -1.317 12.555 2.386 1.00 1.00 H new ATOM 0 HG22 VAL A 16 -3.078 12.547 2.127 1.00 1.00 H new ATOM 0 HG23 VAL A 16 -2.416 12.234 3.749 1.00 1.00 H new ATOM 244 N CYS A 17 -2.873 7.607 3.092 1.00 1.00 N ATOM 245 CA CYS A 17 -2.896 6.153 2.740 1.00 1.00 C ATOM 246 C CYS A 17 -4.286 5.601 3.040 1.00 1.00 C ATOM 247 O CYS A 17 -4.826 4.874 2.230 1.00 1.00 O ATOM 248 CB CYS A 17 -1.901 5.338 3.557 1.00 1.00 C ATOM 249 SG CYS A 17 -1.920 3.596 3.075 1.00 1.00 S ATOM 0 H CYS A 17 -2.295 7.861 3.893 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.632 6.071 1.686 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.898 5.743 3.421 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -2.140 5.426 4.617 1.00 1.00 H new ATOM 254 N LYS A 18 -4.816 5.952 4.191 1.00 1.00 N ATOM 255 CA LYS A 18 -6.182 5.476 4.591 1.00 1.00 C ATOM 256 C LYS A 18 -7.121 5.687 3.385 1.00 1.00 C ATOM 257 O LYS A 18 -7.931 4.852 3.034 1.00 1.00 O ATOM 258 CB LYS A 18 -6.664 6.303 5.799 1.00 1.00 C ATOM 259 CG LYS A 18 -7.964 5.739 6.346 1.00 1.00 C ATOM 260 CD LYS A 18 -8.415 6.512 7.613 1.00 1.00 C ATOM 261 CE LYS A 18 -8.753 7.981 7.278 1.00 1.00 C ATOM 262 NZ LYS A 18 -9.228 8.681 8.505 1.00 1.00 N ATOM 0 H LYS A 18 -4.357 6.553 4.875 1.00 1.00 H new ATOM 0 HA LYS A 18 -6.170 4.423 4.872 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -5.902 6.297 6.578 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -6.808 7.342 5.502 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -8.740 5.799 5.583 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -7.834 4.684 6.586 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -9.288 6.025 8.048 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -7.625 6.479 8.363 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -7.873 8.485 6.878 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -9.521 8.020 6.505 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -9.454 9.670 8.275 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -10.079 8.206 8.868 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -8.482 8.656 9.229 1.00 1.00 H new ATOM 276 N GLN A 19 -6.945 6.842 2.798 1.00 1.00 N ATOM 277 CA GLN A 19 -7.744 7.255 1.609 1.00 1.00 C ATOM 278 C GLN A 19 -7.376 6.462 0.340 1.00 1.00 C ATOM 279 O GLN A 19 -8.264 6.023 -0.357 1.00 1.00 O ATOM 280 CB GLN A 19 -7.521 8.765 1.386 1.00 1.00 C ATOM 281 CG GLN A 19 -8.166 9.547 2.551 1.00 1.00 C ATOM 282 CD GLN A 19 -7.762 11.024 2.470 1.00 1.00 C ATOM 283 OE1 GLN A 19 -6.604 11.372 2.597 1.00 1.00 O ATOM 284 NE2 GLN A 19 -8.683 11.924 2.259 1.00 1.00 N ATOM 0 H GLN A 19 -6.261 7.534 3.103 1.00 1.00 H new ATOM 0 HA GLN A 19 -8.795 7.041 1.804 1.00 1.00 H new ATOM 0 HB2 GLN A 19 -6.455 8.984 1.331 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -7.959 9.074 0.437 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -9.251 9.454 2.507 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -7.848 9.125 3.505 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -9.657 11.641 2.151 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -8.429 12.910 2.202 1.00 1.00 H new ATOM 293 N MET A 20 -6.101 6.290 0.070 1.00 1.00 N ATOM 294 CA MET A 20 -5.656 5.551 -1.111 1.00 1.00 C ATOM 295 C MET A 20 -6.057 4.072 -1.129 1.00 1.00 C ATOM 296 O MET A 20 -6.721 3.616 -2.040 1.00 1.00 O ATOM 297 CB MET A 20 -4.131 5.664 -1.199 1.00 1.00 C ATOM 298 CG MET A 20 -3.675 7.061 -1.647 1.00 1.00 C ATOM 299 SD MET A 20 -1.931 7.228 -2.110 1.00 1.00 S ATOM 300 CE MET A 20 -1.162 6.947 -0.495 1.00 1.00 C ATOM 0 H MET A 20 -5.344 6.651 0.650 1.00 1.00 H new ATOM 0 HA MET A 20 -6.156 6.000 -1.969 1.00 1.00 H new ATOM 0 HB2 MET A 20 -3.695 5.437 -0.226 1.00 1.00 H new ATOM 0 HB3 MET A 20 -3.753 4.919 -1.899 1.00 1.00 H new ATOM 0 HG2 MET A 20 -4.285 7.363 -2.498 1.00 1.00 H new ATOM 0 HG3 MET A 20 -3.883 7.764 -0.840 1.00 1.00 H new ATOM 0 HE1 MET A 20 -0.192 7.443 -0.463 1.00 1.00 H new ATOM 0 HE2 MET A 20 -1.803 7.352 0.288 1.00 1.00 H new ATOM 0 HE3 MET A 20 -1.028 5.877 -0.337 1.00 1.00 H new ATOM 310 N PHE A 21 -5.627 3.384 -0.105 1.00 1.00 N ATOM 311 CA PHE A 21 -5.903 1.933 0.048 1.00 1.00 C ATOM 312 C PHE A 21 -6.851 1.616 1.213 1.00 1.00 C ATOM 313 O PHE A 21 -7.879 0.995 1.026 1.00 1.00 O ATOM 314 CB PHE A 21 -4.569 1.252 0.270 1.00 1.00 C ATOM 315 CG PHE A 21 -3.635 1.371 -0.936 1.00 1.00 C ATOM 316 CD1 PHE A 21 -3.978 0.826 -2.158 1.00 1.00 C ATOM 317 CD2 PHE A 21 -2.425 2.028 -0.809 1.00 1.00 C ATOM 318 CE1 PHE A 21 -3.123 0.934 -3.236 1.00 1.00 C ATOM 319 CE2 PHE A 21 -1.570 2.138 -1.884 1.00 1.00 C ATOM 320 CZ PHE A 21 -1.918 1.591 -3.100 1.00 1.00 C ATOM 0 H PHE A 21 -5.078 3.786 0.655 1.00 1.00 H new ATOM 0 HA PHE A 21 -6.406 1.574 -0.850 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -4.084 1.688 1.144 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -4.737 0.198 0.491 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -4.921 0.312 -2.271 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -2.147 2.459 0.142 1.00 1.00 H new ATOM 0 HE1 PHE A 21 -3.398 0.503 -4.188 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -0.627 2.653 -1.774 1.00 1.00 H new ATOM 0 HZ PHE A 21 -1.249 1.676 -3.944 1.00 1.00 H new ATOM 330 N GLY A 22 -6.459 2.060 2.380 1.00 1.00 N ATOM 331 CA GLY A 22 -7.242 1.844 3.628 1.00 1.00 C ATOM 332 C GLY A 22 -6.347 1.218 4.702 1.00 1.00 C ATOM 333 O GLY A 22 -6.764 0.353 5.447 1.00 1.00 O ATOM 0 H GLY A 22 -5.595 2.583 2.520 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -7.644 2.792 3.984 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -8.093 1.193 3.426 1.00 1.00 H new ATOM 337 N LYS A 23 -5.132 1.702 4.726 1.00 1.00 N ATOM 338 CA LYS A 23 -4.090 1.246 5.694 1.00 1.00 C ATOM 339 C LYS A 23 -3.764 2.530 6.468 1.00 1.00 C ATOM 340 O LYS A 23 -2.981 3.335 6.001 1.00 1.00 O ATOM 341 CB LYS A 23 -2.819 0.729 4.957 1.00 1.00 C ATOM 342 CG LYS A 23 -2.994 -0.687 4.367 1.00 1.00 C ATOM 343 CD LYS A 23 -4.030 -0.716 3.230 1.00 1.00 C ATOM 344 CE LYS A 23 -4.028 -2.102 2.569 1.00 1.00 C ATOM 345 NZ LYS A 23 -5.062 -2.151 1.496 1.00 1.00 N ATOM 0 H LYS A 23 -4.807 2.426 4.085 1.00 1.00 H new ATOM 0 HA LYS A 23 -4.427 0.421 6.322 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.565 1.421 4.154 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.980 0.725 5.652 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -2.035 -1.044 3.992 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -3.303 -1.372 5.156 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -5.022 -0.490 3.622 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -3.796 0.051 2.492 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -3.045 -2.313 2.149 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -4.228 -2.871 3.315 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -5.505 -3.092 1.483 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -5.788 -1.429 1.680 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -4.616 -1.966 0.575 1.00 1.00 H new ATOM 359 N PRO A 24 -4.371 2.705 7.622 1.00 1.00 N ATOM 360 CA PRO A 24 -4.579 4.043 8.244 1.00 1.00 C ATOM 361 C PRO A 24 -3.274 4.738 8.638 1.00 1.00 C ATOM 362 O PRO A 24 -3.298 5.861 9.101 1.00 1.00 O ATOM 363 CB PRO A 24 -5.483 3.759 9.436 1.00 1.00 C ATOM 364 CG PRO A 24 -4.995 2.356 9.853 1.00 1.00 C ATOM 365 CD PRO A 24 -4.915 1.627 8.495 1.00 1.00 C ATOM 0 HA PRO A 24 -5.026 4.750 7.545 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -5.357 4.492 10.232 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -6.538 3.764 9.163 1.00 1.00 H new ATOM 0 HG2 PRO A 24 -4.028 2.393 10.354 1.00 1.00 H new ATOM 0 HG3 PRO A 24 -5.690 1.869 10.537 1.00 1.00 H new ATOM 0 HD2 PRO A 24 -4.259 0.757 8.532 1.00 1.00 H new ATOM 0 HD3 PRO A 24 -5.890 1.277 8.158 1.00 1.00 H new ATOM 373 N ASN A 25 -2.185 4.042 8.443 1.00 1.00 N ATOM 374 CA ASN A 25 -0.845 4.554 8.763 1.00 1.00 C ATOM 375 C ASN A 25 0.017 4.528 7.496 1.00 1.00 C ATOM 376 O ASN A 25 -0.318 3.898 6.514 1.00 1.00 O ATOM 377 CB ASN A 25 -0.285 3.659 9.880 1.00 1.00 C ATOM 378 CG ASN A 25 -0.515 2.141 9.684 1.00 1.00 C ATOM 379 OD1 ASN A 25 -0.933 1.659 8.543 1.00 1.00 O flip ATOM 380 ND2 ASN A 25 -0.306 1.365 10.595 1.00 1.00 N flip ATOM 0 H ASN A 25 -2.185 3.098 8.057 1.00 1.00 H new ATOM 0 HA ASN A 25 -0.861 5.587 9.109 1.00 1.00 H new ATOM 0 HB2 ASN A 25 0.786 3.840 9.966 1.00 1.00 H new ATOM 0 HB3 ASN A 25 -0.736 3.960 10.826 1.00 1.00 H new ATOM 0 HD21 ASN A 25 0.021 1.713 11.496 1.00 1.00 H new ATOM 0 HD22 ASN A 25 -0.457 0.366 10.458 1.00 1.00 H new ATOM 387 N GLY A 26 1.125 5.219 7.562 1.00 1.00 N ATOM 388 CA GLY A 26 2.053 5.269 6.394 1.00 1.00 C ATOM 389 C GLY A 26 3.349 6.026 6.708 1.00 1.00 C ATOM 390 O GLY A 26 3.457 6.681 7.726 1.00 1.00 O ATOM 0 H GLY A 26 1.428 5.752 8.377 1.00 1.00 H new ATOM 0 HA2 GLY A 26 2.295 4.253 6.083 1.00 1.00 H new ATOM 0 HA3 GLY A 26 1.550 5.748 5.554 1.00 1.00 H new ATOM 394 N LYS A 27 4.293 5.906 5.807 1.00 1.00 N ATOM 395 CA LYS A 27 5.626 6.598 5.971 1.00 1.00 C ATOM 396 C LYS A 27 5.875 7.521 4.776 1.00 1.00 C ATOM 397 O LYS A 27 5.027 7.667 3.923 1.00 1.00 O ATOM 398 CB LYS A 27 6.807 5.583 6.020 1.00 1.00 C ATOM 399 CG LYS A 27 6.819 4.799 7.292 1.00 1.00 C ATOM 400 CD LYS A 27 8.027 3.823 7.356 1.00 1.00 C ATOM 401 CE LYS A 27 9.379 4.574 7.328 1.00 1.00 C ATOM 402 NZ LYS A 27 9.459 5.548 8.454 1.00 1.00 N ATOM 0 H LYS A 27 4.203 5.354 4.954 1.00 1.00 H new ATOM 0 HA LYS A 27 5.584 7.152 6.909 1.00 1.00 H new ATOM 0 HB2 LYS A 27 6.733 4.900 5.174 1.00 1.00 H new ATOM 0 HB3 LYS A 27 7.750 6.119 5.916 1.00 1.00 H new ATOM 0 HG2 LYS A 27 6.858 5.483 8.140 1.00 1.00 H new ATOM 0 HG3 LYS A 27 5.891 4.235 7.380 1.00 1.00 H new ATOM 0 HD2 LYS A 27 7.963 3.225 8.265 1.00 1.00 H new ATOM 0 HD3 LYS A 27 7.979 3.131 6.515 1.00 1.00 H new ATOM 0 HE2 LYS A 27 10.200 3.860 7.398 1.00 1.00 H new ATOM 0 HE3 LYS A 27 9.492 5.097 6.378 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 10.442 5.868 8.567 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 8.850 6.366 8.249 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 9.141 5.090 9.332 1.00 1.00 H new ATOM 416 N CYS A 28 7.033 8.132 4.761 1.00 1.00 N ATOM 417 CA CYS A 28 7.425 9.041 3.666 1.00 1.00 C ATOM 418 C CYS A 28 8.792 8.549 3.167 1.00 1.00 C ATOM 419 O CYS A 28 9.521 7.897 3.890 1.00 1.00 O ATOM 420 CB CYS A 28 7.513 10.467 4.205 1.00 1.00 C ATOM 421 SG CYS A 28 7.894 11.781 3.017 1.00 1.00 S ATOM 0 H CYS A 28 7.738 8.028 5.491 1.00 1.00 H new ATOM 0 HA CYS A 28 6.702 9.043 2.850 1.00 1.00 H new ATOM 0 HB2 CYS A 28 6.562 10.707 4.681 1.00 1.00 H new ATOM 0 HB3 CYS A 28 8.274 10.487 4.985 1.00 1.00 H new ATOM 426 N MET A 29 9.093 8.880 1.941 1.00 1.00 N ATOM 427 CA MET A 29 10.368 8.487 1.296 1.00 1.00 C ATOM 428 C MET A 29 10.891 9.714 0.557 1.00 1.00 C ATOM 429 O MET A 29 10.777 9.808 -0.642 1.00 1.00 O ATOM 430 CB MET A 29 10.117 7.310 0.310 1.00 1.00 C ATOM 431 CG MET A 29 9.547 6.088 1.053 1.00 1.00 C ATOM 432 SD MET A 29 9.335 4.571 0.085 1.00 1.00 S ATOM 433 CE MET A 29 7.747 4.955 -0.691 1.00 1.00 C ATOM 0 H MET A 29 8.478 9.429 1.341 1.00 1.00 H new ATOM 0 HA MET A 29 11.099 8.150 2.031 1.00 1.00 H new ATOM 0 HB2 MET A 29 9.423 7.624 -0.469 1.00 1.00 H new ATOM 0 HB3 MET A 29 11.050 7.038 -0.184 1.00 1.00 H new ATOM 0 HG2 MET A 29 10.203 5.865 1.895 1.00 1.00 H new ATOM 0 HG3 MET A 29 8.578 6.364 1.469 1.00 1.00 H new ATOM 0 HE1 MET A 29 6.958 4.377 -0.210 1.00 1.00 H new ATOM 0 HE2 MET A 29 7.536 6.019 -0.582 1.00 1.00 H new ATOM 0 HE3 MET A 29 7.789 4.700 -1.750 1.00 1.00 H new ATOM 443 N ASN A 30 11.448 10.610 1.338 1.00 1.00 N ATOM 444 CA ASN A 30 12.028 11.900 0.839 1.00 1.00 C ATOM 445 C ASN A 30 11.292 12.396 -0.412 1.00 1.00 C ATOM 446 O ASN A 30 11.876 12.667 -1.444 1.00 1.00 O ATOM 447 CB ASN A 30 13.532 11.647 0.563 1.00 1.00 C ATOM 448 CG ASN A 30 14.235 12.957 0.173 1.00 1.00 C ATOM 449 OD1 ASN A 30 14.288 13.903 0.934 1.00 1.00 O ATOM 450 ND2 ASN A 30 14.783 13.054 -0.999 1.00 1.00 N ATOM 0 H ASN A 30 11.527 10.493 2.348 1.00 1.00 H new ATOM 0 HA ASN A 30 11.911 12.688 1.583 1.00 1.00 H new ATOM 0 HB2 ASN A 30 14.004 11.224 1.449 1.00 1.00 H new ATOM 0 HB3 ASN A 30 13.643 10.915 -0.237 1.00 1.00 H new ATOM 0 HD21 ASN A 30 15.252 13.917 -1.273 1.00 1.00 H new ATOM 0 HD22 ASN A 30 14.745 12.267 -1.646 1.00 1.00 H new ATOM 457 N GLY A 31 9.995 12.484 -0.246 1.00 1.00 N ATOM 458 CA GLY A 31 9.101 12.946 -1.340 1.00 1.00 C ATOM 459 C GLY A 31 7.965 12.005 -1.702 1.00 1.00 C ATOM 460 O GLY A 31 6.909 12.490 -2.041 1.00 1.00 O ATOM 0 H GLY A 31 9.514 12.249 0.622 1.00 1.00 H new ATOM 0 HA2 GLY A 31 8.675 13.908 -1.055 1.00 1.00 H new ATOM 0 HA3 GLY A 31 9.705 13.117 -2.231 1.00 1.00 H new ATOM 464 N LYS A 32 8.148 10.711 -1.652 1.00 1.00 N ATOM 465 CA LYS A 32 7.052 9.800 -2.001 1.00 1.00 C ATOM 466 C LYS A 32 6.544 9.096 -0.749 1.00 1.00 C ATOM 467 O LYS A 32 7.289 8.680 0.105 1.00 1.00 O ATOM 468 CB LYS A 32 7.549 8.782 -2.940 1.00 1.00 C ATOM 469 CG LYS A 32 8.318 9.306 -4.170 1.00 1.00 C ATOM 470 CD LYS A 32 9.788 9.731 -3.879 1.00 1.00 C ATOM 471 CE LYS A 32 10.618 8.526 -3.393 1.00 1.00 C ATOM 472 NZ LYS A 32 12.008 8.965 -3.083 1.00 1.00 N ATOM 0 H LYS A 32 9.020 10.257 -1.381 1.00 1.00 H new ATOM 0 HA LYS A 32 6.244 10.374 -2.454 1.00 1.00 H new ATOM 0 HB2 LYS A 32 8.201 8.101 -2.393 1.00 1.00 H new ATOM 0 HB3 LYS A 32 6.699 8.196 -3.291 1.00 1.00 H new ATOM 0 HG2 LYS A 32 8.322 8.532 -4.937 1.00 1.00 H new ATOM 0 HG3 LYS A 32 7.781 10.160 -4.582 1.00 1.00 H new ATOM 0 HD2 LYS A 32 10.237 10.148 -4.781 1.00 1.00 H new ATOM 0 HD3 LYS A 32 9.802 10.517 -3.124 1.00 1.00 H new ATOM 0 HE2 LYS A 32 10.158 8.089 -2.506 1.00 1.00 H new ATOM 0 HE3 LYS A 32 10.634 7.750 -4.159 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 12.645 8.143 -3.104 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 12.318 9.661 -3.791 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 12.033 9.398 -2.138 1.00 1.00 H new ATOM 486 N CYS A 33 5.258 8.982 -0.723 1.00 1.00 N ATOM 487 CA CYS A 33 4.543 8.333 0.407 1.00 1.00 C ATOM 488 C CYS A 33 4.683 6.812 0.505 1.00 1.00 C ATOM 489 O CYS A 33 5.031 6.147 -0.442 1.00 1.00 O ATOM 490 CB CYS A 33 3.078 8.715 0.298 1.00 1.00 C ATOM 491 SG CYS A 33 1.990 8.223 1.652 1.00 1.00 S ATOM 0 H CYS A 33 4.645 9.323 -1.464 1.00 1.00 H new ATOM 0 HA CYS A 33 5.011 8.697 1.322 1.00 1.00 H new ATOM 0 HB2 CYS A 33 3.019 9.798 0.195 1.00 1.00 H new ATOM 0 HB3 CYS A 33 2.685 8.285 -0.623 1.00 1.00 H new ATOM 496 N ARG A 34 4.400 6.326 1.687 1.00 1.00 N ATOM 497 CA ARG A 34 4.458 4.885 2.019 1.00 1.00 C ATOM 498 C ARG A 34 3.251 4.560 2.900 1.00 1.00 C ATOM 499 O ARG A 34 2.716 5.423 3.567 1.00 1.00 O ATOM 500 CB ARG A 34 5.748 4.646 2.770 1.00 1.00 C ATOM 501 CG ARG A 34 5.889 3.186 3.293 1.00 1.00 C ATOM 502 CD ARG A 34 6.004 2.217 2.105 1.00 1.00 C ATOM 503 NE ARG A 34 6.052 0.820 2.626 1.00 1.00 N ATOM 504 CZ ARG A 34 7.041 0.037 2.293 1.00 1.00 C ATOM 505 NH1 ARG A 34 7.038 -0.497 1.106 1.00 1.00 N ATOM 506 NH2 ARG A 34 7.995 -0.166 3.156 1.00 1.00 N ATOM 0 H ARG A 34 4.116 6.912 2.473 1.00 1.00 H new ATOM 0 HA ARG A 34 4.432 4.254 1.131 1.00 1.00 H new ATOM 0 HB2 ARG A 34 6.590 4.874 2.116 1.00 1.00 H new ATOM 0 HB3 ARG A 34 5.804 5.335 3.613 1.00 1.00 H new ATOM 0 HG2 ARG A 34 6.770 3.101 3.930 1.00 1.00 H new ATOM 0 HG3 ARG A 34 5.026 2.924 3.906 1.00 1.00 H new ATOM 0 HD2 ARG A 34 5.154 2.340 1.434 1.00 1.00 H new ATOM 0 HD3 ARG A 34 6.901 2.435 1.526 1.00 1.00 H new ATOM 0 HE ARG A 34 5.314 0.478 3.241 1.00 1.00 H new ATOM 0 HH11 ARG A 34 6.274 -0.300 0.460 1.00 1.00 H new ATOM 0 HH12 ARG A 34 7.800 -1.113 0.822 1.00 1.00 H new ATOM 0 HH21 ARG A 34 7.959 0.283 4.071 1.00 1.00 H new ATOM 0 HH22 ARG A 34 8.778 -0.774 2.917 1.00 1.00 H new ATOM 520 N CYS A 35 2.878 3.313 2.862 1.00 1.00 N ATOM 521 CA CYS A 35 1.755 2.758 3.632 1.00 1.00 C ATOM 522 C CYS A 35 2.343 1.566 4.385 1.00 1.00 C ATOM 523 O CYS A 35 3.432 1.120 4.073 1.00 1.00 O ATOM 524 CB CYS A 35 0.672 2.254 2.713 1.00 1.00 C ATOM 525 SG CYS A 35 -0.368 3.405 1.802 1.00 1.00 S ATOM 0 H CYS A 35 3.348 2.617 2.283 1.00 1.00 H new ATOM 0 HA CYS A 35 1.316 3.511 4.286 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.150 1.604 1.980 1.00 1.00 H new ATOM 0 HB3 CYS A 35 0.010 1.627 3.311 1.00 1.00 H new ATOM 530 N TYR A 36 1.615 1.077 5.350 1.00 1.00 N ATOM 531 CA TYR A 36 2.126 -0.084 6.124 1.00 1.00 C ATOM 532 C TYR A 36 1.217 -1.287 5.820 1.00 1.00 C ATOM 533 O TYR A 36 0.246 -1.166 5.098 1.00 1.00 O ATOM 534 CB TYR A 36 2.072 0.223 7.592 1.00 1.00 C ATOM 535 CG TYR A 36 2.997 1.371 8.052 1.00 1.00 C ATOM 536 CD1 TYR A 36 4.361 1.209 8.199 1.00 1.00 C ATOM 537 CD2 TYR A 36 2.437 2.570 8.384 1.00 1.00 C ATOM 538 CE1 TYR A 36 5.129 2.249 8.682 1.00 1.00 C ATOM 539 CE2 TYR A 36 3.196 3.607 8.865 1.00 1.00 C ATOM 540 CZ TYR A 36 4.544 3.456 9.020 1.00 1.00 C ATOM 541 OH TYR A 36 5.278 4.504 9.536 1.00 1.00 O ATOM 0 H TYR A 36 0.700 1.427 5.632 1.00 1.00 H new ATOM 0 HA TYR A 36 3.158 -0.301 5.848 1.00 1.00 H new ATOM 0 HB2 TYR A 36 1.045 0.475 7.858 1.00 1.00 H new ATOM 0 HB3 TYR A 36 2.333 -0.678 8.146 1.00 1.00 H new ATOM 0 HD1 TYR A 36 4.826 0.270 7.936 1.00 1.00 H new ATOM 0 HD2 TYR A 36 1.372 2.706 8.266 1.00 1.00 H new ATOM 0 HE1 TYR A 36 6.195 2.119 8.797 1.00 1.00 H new ATOM 0 HE2 TYR A 36 2.726 4.545 9.122 1.00 1.00 H new ATOM 0 HH TYR A 36 4.685 5.265 9.708 1.00 1.00 H new ATOM 551 N SER A 37 1.571 -2.410 6.390 1.00 1.00 N ATOM 552 CA SER A 37 0.784 -3.672 6.191 1.00 1.00 C ATOM 553 C SER A 37 0.289 -4.243 7.536 1.00 1.00 C ATOM 554 O SER A 37 0.658 -3.680 8.556 1.00 1.00 O ATOM 555 CB SER A 37 1.691 -4.688 5.473 1.00 1.00 C ATOM 556 OG SER A 37 2.006 -4.055 4.240 1.00 1.00 O ATOM 557 OXT SER A 37 -0.431 -5.223 7.472 1.00 1.00 O ATOM 0 H SER A 37 2.385 -2.511 6.996 1.00 1.00 H new ATOM 0 HA SER A 37 -0.101 -3.461 5.590 1.00 1.00 H new ATOM 0 HB2 SER A 37 2.589 -4.902 6.053 1.00 1.00 H new ATOM 0 HB3 SER A 37 1.180 -5.638 5.315 1.00 1.00 H new ATOM 0 HG SER A 37 2.590 -4.639 3.712 1.00 1.00 H new TER 563 SER A 37