USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 274 hydrogens (6 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 29 MET CE :methyl -164:sc= -0.2 (180deg=-0.0199) USER MOD Set 1.2: A 36 TYR OH : rot 15:sc= -0.124 USER MOD Set 2.1: A 10 SER OG : rot 141:sc= 0.405 USER MOD Set 2.2: A 27 LYS NZ :NH3+ 165:sc= -0.0539 (180deg=-0.357) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.386 (180deg=-0.386) USER MOD Single : A 3 THR OG1 : rot -56:sc= -0.859 USER MOD Single : A 4 ASN : amide:sc= -0.218 X(o=-0.22,f=-0.22) USER MOD Single : A 6 SER OG : rot 29:sc= 0.148 USER MOD Single : A 8 SER OG : rot -45:sc= 0.839 USER MOD Single : A 11 SER OG : rot -47:sc= 1.41 USER MOD Single : A 12 GLN : amide:sc= -3.92! C(o=-3.9!,f=-3.7!) USER MOD Single : A 18 LYS NZ :NH3+ -156:sc= 0.671 (180deg=0.41) USER MOD Single : A 19 LYS NZ :NH3+ 133:sc= -0.649 (180deg=-1.68) USER MOD Single : A 23 THR OG1 : rot 114:sc= 0.952 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.18 K(o=-0.18,f=-2.6) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 162:sc= -0.0454 (180deg=-0.43) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 0.725 -0.489 0.492 1.00 1.00 N HETATM 2 CA PCA A 1 1.056 -0.629 -0.923 1.00 1.00 C HETATM 3 CB PCA A 1 1.115 0.849 -1.353 1.00 1.00 C HETATM 4 CG PCA A 1 -0.047 1.424 -0.511 1.00 1.00 C HETATM 5 CD PCA A 1 0.114 0.618 0.773 1.00 1.00 C HETATM 6 OE PCA A 1 -0.263 0.976 1.869 1.00 1.00 O HETATM 7 C PCA A 1 2.320 -1.466 -1.000 1.00 1.00 C HETATM 8 O PCA A 1 2.352 -2.623 -0.641 1.00 1.00 O HETATM 0 H2 PCA A 1 -0.139 0.081 0.592 1.00 1.00 H new HETATM 0 HA PCA A 1 0.380 -1.158 -1.594 1.00 1.00 H new HETATM 0 HB2 PCA A 1 2.072 1.314 -1.114 1.00 1.00 H new HETATM 0 HB3 PCA A 1 0.956 0.978 -2.424 1.00 1.00 H new HETATM 0 HG2 PCA A 1 0.054 2.496 -0.343 1.00 1.00 H new HETATM 0 HG3 PCA A 1 -1.018 1.265 -0.981 1.00 1.00 H new ATOM 15 N PHE A 2 3.321 -0.823 -1.486 1.00 1.00 N ATOM 16 CA PHE A 2 4.664 -1.399 -1.667 1.00 1.00 C ATOM 17 C PHE A 2 5.725 -0.528 -0.991 1.00 1.00 C ATOM 18 O PHE A 2 5.511 0.622 -0.692 1.00 1.00 O ATOM 19 CB PHE A 2 4.906 -1.466 -3.140 1.00 1.00 C ATOM 20 CG PHE A 2 4.744 -2.878 -3.721 1.00 1.00 C ATOM 21 CD1 PHE A 2 3.504 -3.498 -3.731 1.00 1.00 C ATOM 22 CD2 PHE A 2 5.833 -3.548 -4.249 1.00 1.00 C ATOM 23 CE1 PHE A 2 3.360 -4.763 -4.260 1.00 1.00 C ATOM 24 CE2 PHE A 2 5.686 -4.813 -4.778 1.00 1.00 C ATOM 25 CZ PHE A 2 4.450 -5.422 -4.785 1.00 1.00 C ATOM 0 H PHE A 2 3.257 0.150 -1.787 1.00 1.00 H new ATOM 0 HA PHE A 2 4.725 -2.388 -1.212 1.00 1.00 H new ATOM 0 HB2 PHE A 2 4.215 -0.792 -3.645 1.00 1.00 H new ATOM 0 HB3 PHE A 2 5.913 -1.107 -3.352 1.00 1.00 H new ATOM 0 HD1 PHE A 2 2.645 -2.987 -3.322 1.00 1.00 H new ATOM 0 HD2 PHE A 2 6.805 -3.077 -4.247 1.00 1.00 H new ATOM 0 HE1 PHE A 2 2.390 -5.239 -4.263 1.00 1.00 H new ATOM 0 HE2 PHE A 2 6.542 -5.328 -5.188 1.00 1.00 H new ATOM 0 HZ PHE A 2 4.336 -6.412 -5.201 1.00 1.00 H new ATOM 35 N THR A 3 6.847 -1.160 -0.789 1.00 1.00 N ATOM 36 CA THR A 3 8.034 -0.505 -0.153 1.00 1.00 C ATOM 37 C THR A 3 9.286 -1.044 -0.842 1.00 1.00 C ATOM 38 O THR A 3 9.206 -1.988 -1.604 1.00 1.00 O ATOM 39 CB THR A 3 8.113 -0.839 1.357 1.00 1.00 C ATOM 40 OG1 THR A 3 8.173 -2.251 1.432 1.00 1.00 O ATOM 41 CG2 THR A 3 6.827 -0.440 2.106 1.00 1.00 C ATOM 0 H THR A 3 6.999 -2.135 -1.046 1.00 1.00 H new ATOM 0 HA THR A 3 7.950 0.577 -0.260 1.00 1.00 H new ATOM 0 HB THR A 3 8.961 -0.313 1.795 1.00 1.00 H new ATOM 0 HG1 THR A 3 7.404 -2.637 0.962 1.00 1.00 H new ATOM 0 HG21 THR A 3 6.927 -0.693 3.162 1.00 1.00 H new ATOM 0 HG22 THR A 3 6.664 0.633 2.004 1.00 1.00 H new ATOM 0 HG23 THR A 3 5.978 -0.978 1.683 1.00 1.00 H new ATOM 49 N ASN A 4 10.405 -0.430 -0.557 1.00 1.00 N ATOM 50 CA ASN A 4 11.687 -0.877 -1.180 1.00 1.00 C ATOM 51 C ASN A 4 12.757 -1.042 -0.109 1.00 1.00 C ATOM 52 O ASN A 4 13.898 -0.663 -0.285 1.00 1.00 O ATOM 53 CB ASN A 4 12.064 0.173 -2.206 1.00 1.00 C ATOM 54 CG ASN A 4 13.248 -0.296 -3.067 1.00 1.00 C ATOM 55 OD1 ASN A 4 13.172 -1.289 -3.763 1.00 1.00 O ATOM 56 ND2 ASN A 4 14.360 0.381 -3.044 1.00 1.00 N ATOM 0 H ASN A 4 10.487 0.362 0.081 1.00 1.00 H new ATOM 0 HA ASN A 4 11.585 -1.847 -1.667 1.00 1.00 H new ATOM 0 HB2 ASN A 4 11.207 0.386 -2.845 1.00 1.00 H new ATOM 0 HB3 ASN A 4 12.324 1.103 -1.701 1.00 1.00 H new ATOM 0 HD21 ASN A 4 15.155 0.076 -3.606 1.00 1.00 H new ATOM 0 HD22 ASN A 4 14.437 1.216 -2.464 1.00 1.00 H new ATOM 63 N VAL A 5 12.338 -1.617 0.984 1.00 1.00 N ATOM 64 CA VAL A 5 13.259 -1.853 2.116 1.00 1.00 C ATOM 65 C VAL A 5 13.352 -3.353 2.341 1.00 1.00 C ATOM 66 O VAL A 5 12.416 -4.069 2.056 1.00 1.00 O ATOM 67 CB VAL A 5 12.699 -1.164 3.350 1.00 1.00 C ATOM 68 CG1 VAL A 5 12.714 0.361 3.167 1.00 1.00 C ATOM 69 CG2 VAL A 5 11.257 -1.636 3.676 1.00 1.00 C ATOM 0 H VAL A 5 11.381 -1.936 1.137 1.00 1.00 H new ATOM 0 HA VAL A 5 14.252 -1.454 1.909 1.00 1.00 H new ATOM 0 HB VAL A 5 13.340 -1.438 4.188 1.00 1.00 H new ATOM 0 HG11 VAL A 5 12.310 0.839 4.060 1.00 1.00 H new ATOM 0 HG12 VAL A 5 13.738 0.698 3.007 1.00 1.00 H new ATOM 0 HG13 VAL A 5 12.105 0.630 2.304 1.00 1.00 H new ATOM 0 HG21 VAL A 5 10.897 -1.118 4.565 1.00 1.00 H new ATOM 0 HG22 VAL A 5 10.602 -1.411 2.834 1.00 1.00 H new ATOM 0 HG23 VAL A 5 11.258 -2.711 3.858 1.00 1.00 H new ATOM 79 N SER A 6 14.479 -3.782 2.842 1.00 1.00 N ATOM 80 CA SER A 6 14.665 -5.242 3.101 1.00 1.00 C ATOM 81 C SER A 6 13.802 -5.660 4.301 1.00 1.00 C ATOM 82 O SER A 6 13.548 -4.839 5.162 1.00 1.00 O ATOM 83 CB SER A 6 16.151 -5.507 3.393 1.00 1.00 C ATOM 84 OG SER A 6 16.229 -6.917 3.549 1.00 1.00 O ATOM 0 H SER A 6 15.275 -3.191 3.082 1.00 1.00 H new ATOM 0 HA SER A 6 14.359 -5.823 2.231 1.00 1.00 H new ATOM 0 HB2 SER A 6 16.785 -5.161 2.577 1.00 1.00 H new ATOM 0 HB3 SER A 6 16.479 -4.988 4.294 1.00 1.00 H new ATOM 0 HG SER A 6 15.530 -7.345 3.011 1.00 1.00 H new ATOM 90 N CYS A 7 13.373 -6.903 4.336 1.00 1.00 N ATOM 91 CA CYS A 7 12.532 -7.358 5.497 1.00 1.00 C ATOM 92 C CYS A 7 13.125 -8.586 6.171 1.00 1.00 C ATOM 93 O CYS A 7 13.968 -9.265 5.617 1.00 1.00 O ATOM 94 CB CYS A 7 11.121 -7.707 5.031 1.00 1.00 C ATOM 95 SG CYS A 7 10.923 -8.920 3.706 1.00 1.00 S ATOM 0 H CYS A 7 13.563 -7.611 3.626 1.00 1.00 H new ATOM 0 HA CYS A 7 12.504 -6.534 6.210 1.00 1.00 H new ATOM 0 HB2 CYS A 7 10.567 -8.069 5.897 1.00 1.00 H new ATOM 0 HB3 CYS A 7 10.641 -6.783 4.708 1.00 1.00 H new ATOM 100 N SER A 8 12.644 -8.812 7.364 1.00 1.00 N ATOM 101 CA SER A 8 13.099 -9.973 8.182 1.00 1.00 C ATOM 102 C SER A 8 11.863 -10.783 8.612 1.00 1.00 C ATOM 103 O SER A 8 11.900 -11.437 9.636 1.00 1.00 O ATOM 104 CB SER A 8 13.879 -9.412 9.395 1.00 1.00 C ATOM 105 OG SER A 8 14.405 -10.558 10.051 1.00 1.00 O ATOM 0 H SER A 8 11.940 -8.228 7.815 1.00 1.00 H new ATOM 0 HA SER A 8 13.755 -10.640 7.623 1.00 1.00 H new ATOM 0 HB2 SER A 8 14.675 -8.739 9.076 1.00 1.00 H new ATOM 0 HB3 SER A 8 13.226 -8.843 10.056 1.00 1.00 H new ATOM 0 HG SER A 8 13.707 -11.242 10.124 1.00 1.00 H new ATOM 111 N ALA A 9 10.826 -10.697 7.795 1.00 1.00 N ATOM 112 CA ALA A 9 9.492 -11.396 7.978 1.00 1.00 C ATOM 113 C ALA A 9 8.324 -10.403 7.969 1.00 1.00 C ATOM 114 O ALA A 9 8.511 -9.205 8.049 1.00 1.00 O ATOM 115 CB ALA A 9 9.382 -12.172 9.323 1.00 1.00 C ATOM 0 H ALA A 9 10.855 -10.129 6.948 1.00 1.00 H new ATOM 0 HA ALA A 9 9.439 -12.090 7.139 1.00 1.00 H new ATOM 0 HB1 ALA A 9 8.404 -12.648 9.389 1.00 1.00 H new ATOM 0 HB2 ALA A 9 10.160 -12.934 9.368 1.00 1.00 H new ATOM 0 HB3 ALA A 9 9.505 -11.478 10.155 1.00 1.00 H new ATOM 121 N SER A 10 7.140 -10.951 7.867 1.00 1.00 N ATOM 122 CA SER A 10 5.898 -10.117 7.844 1.00 1.00 C ATOM 123 C SER A 10 5.640 -9.503 9.221 1.00 1.00 C ATOM 124 O SER A 10 5.153 -8.393 9.324 1.00 1.00 O ATOM 125 CB SER A 10 4.700 -10.994 7.439 1.00 1.00 C ATOM 126 OG SER A 10 5.020 -11.447 6.131 1.00 1.00 O ATOM 0 H SER A 10 6.978 -11.956 7.798 1.00 1.00 H new ATOM 0 HA SER A 10 6.028 -9.312 7.121 1.00 1.00 H new ATOM 0 HB2 SER A 10 4.568 -11.829 8.127 1.00 1.00 H new ATOM 0 HB3 SER A 10 3.770 -10.425 7.446 1.00 1.00 H new ATOM 0 HG SER A 10 4.741 -12.381 6.031 1.00 1.00 H new ATOM 132 N SER A 11 5.971 -10.263 10.233 1.00 1.00 N ATOM 133 CA SER A 11 5.790 -9.817 11.628 1.00 1.00 C ATOM 134 C SER A 11 6.483 -8.493 11.909 1.00 1.00 C ATOM 135 O SER A 11 5.855 -7.542 12.328 1.00 1.00 O ATOM 136 CB SER A 11 6.303 -10.898 12.472 1.00 1.00 C ATOM 137 OG SER A 11 5.403 -11.993 12.344 1.00 1.00 O ATOM 0 H SER A 11 6.369 -11.197 10.137 1.00 1.00 H new ATOM 0 HA SER A 11 4.738 -9.625 11.837 1.00 1.00 H new ATOM 0 HB2 SER A 11 7.307 -11.186 12.160 1.00 1.00 H new ATOM 0 HB3 SER A 11 6.372 -10.576 13.511 1.00 1.00 H new ATOM 0 HG SER A 11 4.482 -11.672 12.439 1.00 1.00 H new ATOM 143 N GLN A 12 7.766 -8.484 11.660 1.00 1.00 N ATOM 144 CA GLN A 12 8.576 -7.254 11.882 1.00 1.00 C ATOM 145 C GLN A 12 8.230 -6.183 10.829 1.00 1.00 C ATOM 146 O GLN A 12 8.807 -5.114 10.846 1.00 1.00 O ATOM 147 CB GLN A 12 10.057 -7.671 11.825 1.00 1.00 C ATOM 148 CG GLN A 12 10.380 -8.304 10.466 1.00 1.00 C ATOM 149 CD GLN A 12 10.864 -7.236 9.476 1.00 1.00 C ATOM 150 OE1 GLN A 12 11.942 -6.689 9.612 1.00 1.00 O ATOM 151 NE2 GLN A 12 10.108 -6.903 8.468 1.00 1.00 N ATOM 0 H GLN A 12 8.291 -9.285 11.309 1.00 1.00 H new ATOM 0 HA GLN A 12 8.360 -6.806 12.852 1.00 1.00 H new ATOM 0 HB2 GLN A 12 10.693 -6.801 11.989 1.00 1.00 H new ATOM 0 HB3 GLN A 12 10.273 -8.380 12.624 1.00 1.00 H new ATOM 0 HG2 GLN A 12 11.147 -9.069 10.588 1.00 1.00 H new ATOM 0 HG3 GLN A 12 9.494 -8.800 10.070 1.00 1.00 H new ATOM 0 HE21 GLN A 12 9.201 -7.352 8.340 1.00 1.00 H new ATOM 0 HE22 GLN A 12 10.423 -6.193 7.807 1.00 1.00 H new ATOM 160 N CYS A 13 7.304 -6.497 9.947 1.00 1.00 N ATOM 161 CA CYS A 13 6.879 -5.543 8.883 1.00 1.00 C ATOM 162 C CYS A 13 5.556 -4.871 9.231 1.00 1.00 C ATOM 163 O CYS A 13 5.298 -3.803 8.715 1.00 1.00 O ATOM 164 CB CYS A 13 6.752 -6.291 7.549 1.00 1.00 C ATOM 165 SG CYS A 13 8.164 -6.072 6.442 1.00 1.00 S ATOM 0 H CYS A 13 6.820 -7.394 9.926 1.00 1.00 H new ATOM 0 HA CYS A 13 7.636 -4.763 8.800 1.00 1.00 H new ATOM 0 HB2 CYS A 13 6.625 -7.354 7.752 1.00 1.00 H new ATOM 0 HB3 CYS A 13 5.849 -5.953 7.040 1.00 1.00 H new ATOM 170 N TRP A 14 4.738 -5.468 10.067 1.00 1.00 N ATOM 171 CA TRP A 14 3.453 -4.814 10.421 1.00 1.00 C ATOM 172 C TRP A 14 3.734 -3.373 10.966 1.00 1.00 C ATOM 173 O TRP A 14 3.144 -2.426 10.480 1.00 1.00 O ATOM 174 CB TRP A 14 2.739 -5.659 11.489 1.00 1.00 C ATOM 175 CG TRP A 14 2.482 -7.125 11.102 1.00 1.00 C ATOM 176 CD1 TRP A 14 2.050 -7.567 9.892 1.00 1.00 C ATOM 177 CD2 TRP A 14 2.628 -8.189 11.927 1.00 1.00 C ATOM 178 NE1 TRP A 14 1.962 -8.871 10.054 1.00 1.00 N ATOM 179 CE2 TRP A 14 2.284 -9.349 11.244 1.00 1.00 C ATOM 180 CE3 TRP A 14 3.035 -8.269 13.261 1.00 1.00 C ATOM 181 CZ2 TRP A 14 2.344 -10.587 11.880 1.00 1.00 C ATOM 182 CZ3 TRP A 14 3.095 -9.505 13.900 1.00 1.00 C ATOM 183 CH2 TRP A 14 2.749 -10.665 13.210 1.00 1.00 C ATOM 0 H TRP A 14 4.909 -6.370 10.511 1.00 1.00 H new ATOM 0 HA TRP A 14 2.817 -4.737 9.539 1.00 1.00 H new ATOM 0 HB2 TRP A 14 3.335 -5.640 12.402 1.00 1.00 H new ATOM 0 HB3 TRP A 14 1.784 -5.189 11.722 1.00 1.00 H new ATOM 0 HD1 TRP A 14 1.831 -6.987 9.008 1.00 1.00 H new ATOM 0 HE1 TRP A 14 1.660 -9.484 9.297 1.00 1.00 H new ATOM 0 HE3 TRP A 14 3.304 -7.371 13.798 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 2.077 -11.485 11.342 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 3.410 -9.564 14.931 1.00 1.00 H new ATOM 0 HH2 TRP A 14 2.795 -11.623 13.706 1.00 1.00 H new ATOM 194 N PRO A 15 4.613 -3.228 11.946 1.00 1.00 N ATOM 195 CA PRO A 15 5.107 -1.899 12.416 1.00 1.00 C ATOM 196 C PRO A 15 5.683 -1.014 11.296 1.00 1.00 C ATOM 197 O PRO A 15 5.448 0.170 11.282 1.00 1.00 O ATOM 198 CB PRO A 15 6.144 -2.236 13.502 1.00 1.00 C ATOM 199 CG PRO A 15 6.603 -3.654 13.107 1.00 1.00 C ATOM 200 CD PRO A 15 5.277 -4.313 12.733 1.00 1.00 C ATOM 0 HA PRO A 15 4.289 -1.290 12.800 1.00 1.00 H new ATOM 0 HB2 PRO A 15 6.973 -1.528 13.503 1.00 1.00 H new ATOM 0 HB3 PRO A 15 5.706 -2.216 14.500 1.00 1.00 H new ATOM 0 HG2 PRO A 15 7.304 -3.640 12.272 1.00 1.00 H new ATOM 0 HG3 PRO A 15 7.098 -4.169 13.930 1.00 1.00 H new ATOM 0 HD2 PRO A 15 5.421 -5.218 12.143 1.00 1.00 H new ATOM 0 HD3 PRO A 15 4.697 -4.595 13.612 1.00 1.00 H new ATOM 208 N VAL A 16 6.424 -1.610 10.393 1.00 1.00 N ATOM 209 CA VAL A 16 7.030 -0.823 9.263 1.00 1.00 C ATOM 210 C VAL A 16 5.875 -0.170 8.487 1.00 1.00 C ATOM 211 O VAL A 16 5.845 1.020 8.305 1.00 1.00 O ATOM 212 CB VAL A 16 7.851 -1.799 8.370 1.00 1.00 C ATOM 213 CG1 VAL A 16 8.440 -1.057 7.155 1.00 1.00 C ATOM 214 CG2 VAL A 16 9.019 -2.368 9.201 1.00 1.00 C ATOM 0 H VAL A 16 6.638 -2.607 10.386 1.00 1.00 H new ATOM 0 HA VAL A 16 7.705 -0.043 9.615 1.00 1.00 H new ATOM 0 HB VAL A 16 7.192 -2.595 8.022 1.00 1.00 H new ATOM 0 HG11 VAL A 16 9.010 -1.756 6.543 1.00 1.00 H new ATOM 0 HG12 VAL A 16 7.631 -0.631 6.561 1.00 1.00 H new ATOM 0 HG13 VAL A 16 9.096 -0.258 7.500 1.00 1.00 H new ATOM 0 HG21 VAL A 16 9.602 -3.054 8.587 1.00 1.00 H new ATOM 0 HG22 VAL A 16 9.657 -1.551 9.539 1.00 1.00 H new ATOM 0 HG23 VAL A 16 8.624 -2.902 10.066 1.00 1.00 H new ATOM 224 N CYS A 17 4.971 -1.012 8.064 1.00 1.00 N ATOM 225 CA CYS A 17 3.752 -0.600 7.294 1.00 1.00 C ATOM 226 C CYS A 17 3.058 0.500 8.073 1.00 1.00 C ATOM 227 O CYS A 17 2.640 1.498 7.522 1.00 1.00 O ATOM 228 CB CYS A 17 2.871 -1.840 7.158 1.00 1.00 C ATOM 229 SG CYS A 17 1.280 -1.845 6.291 1.00 1.00 S ATOM 0 H CYS A 17 5.029 -2.017 8.228 1.00 1.00 H new ATOM 0 HA CYS A 17 3.987 -0.218 6.301 1.00 1.00 H new ATOM 0 HB2 CYS A 17 3.485 -2.602 6.677 1.00 1.00 H new ATOM 0 HB3 CYS A 17 2.669 -2.186 8.172 1.00 1.00 H new ATOM 234 N LYS A 18 2.957 0.266 9.352 1.00 1.00 N ATOM 235 CA LYS A 18 2.306 1.259 10.247 1.00 1.00 C ATOM 236 C LYS A 18 3.009 2.621 10.226 1.00 1.00 C ATOM 237 O LYS A 18 2.359 3.647 10.213 1.00 1.00 O ATOM 238 CB LYS A 18 2.293 0.659 11.653 1.00 1.00 C ATOM 239 CG LYS A 18 1.505 1.534 12.637 1.00 1.00 C ATOM 240 CD LYS A 18 0.035 1.614 12.188 1.00 1.00 C ATOM 241 CE LYS A 18 -0.743 2.378 13.237 1.00 1.00 C ATOM 242 NZ LYS A 18 -2.174 2.481 12.835 1.00 1.00 N ATOM 0 H LYS A 18 3.300 -0.575 9.817 1.00 1.00 H new ATOM 0 HA LYS A 18 1.292 1.455 9.900 1.00 1.00 H new ATOM 0 HB2 LYS A 18 1.853 -0.338 11.619 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.317 0.543 12.009 1.00 1.00 H new ATOM 0 HG2 LYS A 18 1.567 1.117 13.642 1.00 1.00 H new ATOM 0 HG3 LYS A 18 1.938 2.533 12.679 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -0.040 2.113 11.222 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -0.379 0.613 12.063 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -0.663 1.874 14.200 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -0.319 3.374 13.362 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -2.607 3.305 13.299 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -2.238 2.592 11.803 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -2.678 1.618 13.122 1.00 1.00 H new ATOM 256 N LYS A 19 4.311 2.599 10.223 1.00 1.00 N ATOM 257 CA LYS A 19 5.081 3.879 10.202 1.00 1.00 C ATOM 258 C LYS A 19 4.949 4.582 8.841 1.00 1.00 C ATOM 259 O LYS A 19 4.772 5.783 8.768 1.00 1.00 O ATOM 260 CB LYS A 19 6.560 3.570 10.493 1.00 1.00 C ATOM 261 CG LYS A 19 6.701 3.074 11.946 1.00 1.00 C ATOM 262 CD LYS A 19 8.146 2.587 12.184 1.00 1.00 C ATOM 263 CE LYS A 19 8.282 2.060 13.622 1.00 1.00 C ATOM 264 NZ LYS A 19 7.385 0.889 13.832 1.00 1.00 N ATOM 0 H LYS A 19 4.878 1.752 10.234 1.00 1.00 H new ATOM 0 HA LYS A 19 4.680 4.549 10.963 1.00 1.00 H new ATOM 0 HB2 LYS A 19 6.928 2.813 9.801 1.00 1.00 H new ATOM 0 HB3 LYS A 19 7.167 4.463 10.341 1.00 1.00 H new ATOM 0 HG2 LYS A 19 6.457 3.877 12.641 1.00 1.00 H new ATOM 0 HG3 LYS A 19 5.997 2.264 12.135 1.00 1.00 H new ATOM 0 HD2 LYS A 19 8.397 1.801 11.472 1.00 1.00 H new ATOM 0 HD3 LYS A 19 8.848 3.404 12.017 1.00 1.00 H new ATOM 0 HE2 LYS A 19 9.316 1.774 13.815 1.00 1.00 H new ATOM 0 HE3 LYS A 19 8.032 2.849 14.331 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 7.914 0.127 14.302 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 6.580 1.171 14.428 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 7.034 0.551 12.913 1.00 1.00 H new ATOM 278 N LEU A 20 5.040 3.792 7.805 1.00 1.00 N ATOM 279 CA LEU A 20 4.948 4.263 6.410 1.00 1.00 C ATOM 280 C LEU A 20 3.595 4.743 5.883 1.00 1.00 C ATOM 281 O LEU A 20 3.486 5.853 5.400 1.00 1.00 O ATOM 282 CB LEU A 20 5.471 3.118 5.558 1.00 1.00 C ATOM 283 CG LEU A 20 6.942 2.754 5.881 1.00 1.00 C ATOM 284 CD1 LEU A 20 7.308 1.520 5.044 1.00 1.00 C ATOM 285 CD2 LEU A 20 7.886 3.918 5.515 1.00 1.00 C ATOM 0 H LEU A 20 5.182 2.785 7.886 1.00 1.00 H new ATOM 0 HA LEU A 20 5.529 5.184 6.361 1.00 1.00 H new ATOM 0 HB2 LEU A 20 4.842 2.241 5.711 1.00 1.00 H new ATOM 0 HB3 LEU A 20 5.391 3.388 4.505 1.00 1.00 H new ATOM 0 HG LEU A 20 7.049 2.554 6.947 1.00 1.00 H new ATOM 0 HD11 LEU A 20 8.340 1.236 5.247 1.00 1.00 H new ATOM 0 HD12 LEU A 20 6.646 0.694 5.305 1.00 1.00 H new ATOM 0 HD13 LEU A 20 7.198 1.753 3.985 1.00 1.00 H new ATOM 0 HD21 LEU A 20 8.914 3.641 5.750 1.00 1.00 H new ATOM 0 HD22 LEU A 20 7.803 4.133 4.450 1.00 1.00 H new ATOM 0 HD23 LEU A 20 7.610 4.804 6.086 1.00 1.00 H new ATOM 297 N PHE A 21 2.600 3.902 5.989 1.00 1.00 N ATOM 298 CA PHE A 21 1.245 4.209 5.518 1.00 1.00 C ATOM 299 C PHE A 21 0.317 4.603 6.664 1.00 1.00 C ATOM 300 O PHE A 21 -0.428 5.551 6.560 1.00 1.00 O ATOM 301 CB PHE A 21 0.823 2.941 4.804 1.00 1.00 C ATOM 302 CG PHE A 21 1.882 2.568 3.738 1.00 1.00 C ATOM 303 CD1 PHE A 21 2.972 1.799 4.092 1.00 1.00 C ATOM 304 CD2 PHE A 21 1.774 3.014 2.437 1.00 1.00 C ATOM 305 CE1 PHE A 21 3.940 1.479 3.172 1.00 1.00 C ATOM 306 CE2 PHE A 21 2.744 2.697 1.510 1.00 1.00 C ATOM 307 CZ PHE A 21 3.828 1.928 1.882 1.00 1.00 C ATOM 0 H PHE A 21 2.692 2.975 6.405 1.00 1.00 H new ATOM 0 HA PHE A 21 1.204 5.075 4.858 1.00 1.00 H new ATOM 0 HB2 PHE A 21 0.712 2.128 5.521 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -0.149 3.084 4.331 1.00 1.00 H new ATOM 0 HD1 PHE A 21 3.065 1.444 5.108 1.00 1.00 H new ATOM 0 HD2 PHE A 21 0.926 3.614 2.143 1.00 1.00 H new ATOM 0 HE1 PHE A 21 4.787 0.876 3.464 1.00 1.00 H new ATOM 0 HE2 PHE A 21 2.656 3.050 0.493 1.00 1.00 H new ATOM 0 HZ PHE A 21 4.588 1.680 1.156 1.00 1.00 H new ATOM 317 N GLY A 22 0.412 3.846 7.724 1.00 1.00 N ATOM 318 CA GLY A 22 -0.416 4.078 8.941 1.00 1.00 C ATOM 319 C GLY A 22 -1.289 2.844 9.143 1.00 1.00 C ATOM 320 O GLY A 22 -2.259 2.885 9.875 1.00 1.00 O ATOM 0 H GLY A 22 1.049 3.053 7.797 1.00 1.00 H new ATOM 0 HA2 GLY A 22 0.219 4.245 9.811 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -1.033 4.969 8.821 1.00 1.00 H new ATOM 324 N THR A 23 -0.908 1.780 8.480 1.00 1.00 N ATOM 325 CA THR A 23 -1.628 0.494 8.550 1.00 1.00 C ATOM 326 C THR A 23 -0.713 -0.532 9.221 1.00 1.00 C ATOM 327 O THR A 23 0.469 -0.523 8.988 1.00 1.00 O ATOM 328 CB THR A 23 -1.946 0.183 7.118 1.00 1.00 C ATOM 329 OG1 THR A 23 -0.737 0.324 6.388 1.00 1.00 O ATOM 330 CG2 THR A 23 -2.901 1.228 6.504 1.00 1.00 C ATOM 0 H THR A 23 -0.091 1.762 7.870 1.00 1.00 H new ATOM 0 HA THR A 23 -2.544 0.501 9.141 1.00 1.00 H new ATOM 0 HB THR A 23 -2.395 -0.809 7.075 1.00 1.00 H new ATOM 0 HG1 THR A 23 -0.459 -0.550 6.043 1.00 1.00 H new ATOM 0 HG21 THR A 23 -3.107 0.967 5.466 1.00 1.00 H new ATOM 0 HG22 THR A 23 -3.835 1.243 7.067 1.00 1.00 H new ATOM 0 HG23 THR A 23 -2.437 2.213 6.545 1.00 1.00 H new ATOM 338 N TYR A 24 -1.276 -1.410 10.015 1.00 1.00 N ATOM 339 CA TYR A 24 -0.432 -2.437 10.709 1.00 1.00 C ATOM 340 C TYR A 24 -0.559 -3.803 10.012 1.00 1.00 C ATOM 341 O TYR A 24 -0.464 -4.842 10.637 1.00 1.00 O ATOM 342 CB TYR A 24 -0.916 -2.472 12.188 1.00 1.00 C ATOM 343 CG TYR A 24 0.246 -2.790 13.141 1.00 1.00 C ATOM 344 CD1 TYR A 24 0.630 -4.083 13.432 1.00 1.00 C ATOM 345 CD2 TYR A 24 0.939 -1.750 13.716 1.00 1.00 C ATOM 346 CE1 TYR A 24 1.693 -4.319 14.279 1.00 1.00 C ATOM 347 CE2 TYR A 24 2.000 -1.980 14.562 1.00 1.00 C ATOM 348 CZ TYR A 24 2.386 -3.268 14.850 1.00 1.00 C ATOM 349 OH TYR A 24 3.453 -3.503 15.692 1.00 1.00 O ATOM 0 H TYR A 24 -2.275 -1.462 10.213 1.00 1.00 H new ATOM 0 HA TYR A 24 0.628 -2.187 10.671 1.00 1.00 H new ATOM 0 HB2 TYR A 24 -1.356 -1.510 12.453 1.00 1.00 H new ATOM 0 HB3 TYR A 24 -1.699 -3.222 12.300 1.00 1.00 H new ATOM 0 HD1 TYR A 24 0.096 -4.914 12.995 1.00 1.00 H new ATOM 0 HD2 TYR A 24 0.645 -0.734 13.499 1.00 1.00 H new ATOM 0 HE1 TYR A 24 1.987 -5.335 14.498 1.00 1.00 H new ATOM 0 HE2 TYR A 24 2.530 -1.148 15.000 1.00 1.00 H new ATOM 0 HH TYR A 24 3.821 -2.649 16.000 1.00 1.00 H new ATOM 359 N ARG A 25 -0.770 -3.751 8.720 1.00 1.00 N ATOM 360 CA ARG A 25 -0.917 -4.944 7.877 1.00 1.00 C ATOM 361 C ARG A 25 0.105 -4.933 6.730 1.00 1.00 C ATOM 362 O ARG A 25 -0.208 -4.579 5.612 1.00 1.00 O ATOM 363 CB ARG A 25 -2.333 -4.911 7.374 1.00 1.00 C ATOM 364 CG ARG A 25 -3.319 -5.354 8.484 1.00 1.00 C ATOM 365 CD ARG A 25 -4.680 -5.730 7.869 1.00 1.00 C ATOM 366 NE ARG A 25 -5.170 -4.607 7.015 1.00 1.00 N ATOM 367 CZ ARG A 25 -5.402 -4.818 5.748 1.00 1.00 C ATOM 368 NH1 ARG A 25 -4.416 -4.724 4.900 1.00 1.00 N ATOM 369 NH2 ARG A 25 -6.615 -5.117 5.370 1.00 1.00 N ATOM 0 H ARG A 25 -0.848 -2.875 8.204 1.00 1.00 H new ATOM 0 HA ARG A 25 -0.724 -5.863 8.431 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -2.582 -3.904 7.040 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -2.432 -5.567 6.509 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -2.909 -6.206 9.026 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -3.449 -4.549 9.207 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -4.583 -6.638 7.274 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -5.401 -5.942 8.658 1.00 1.00 H new ATOM 0 HE ARG A 25 -5.322 -3.683 7.419 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -3.480 -4.489 5.230 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -4.581 -4.886 3.906 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -7.363 -5.182 6.061 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -6.815 -5.285 4.384 1.00 1.00 H new ATOM 383 N GLY A 26 1.323 -5.309 7.044 1.00 1.00 N ATOM 384 CA GLY A 26 2.414 -5.353 6.041 1.00 1.00 C ATOM 385 C GLY A 26 3.044 -6.739 6.073 1.00 1.00 C ATOM 386 O GLY A 26 3.036 -7.423 7.078 1.00 1.00 O ATOM 0 H GLY A 26 1.605 -5.593 7.982 1.00 1.00 H new ATOM 0 HA2 GLY A 26 2.023 -5.137 5.047 1.00 1.00 H new ATOM 0 HA3 GLY A 26 3.162 -4.592 6.261 1.00 1.00 H new ATOM 390 N LYS A 27 3.579 -7.098 4.943 1.00 1.00 N ATOM 391 CA LYS A 27 4.242 -8.436 4.794 1.00 1.00 C ATOM 392 C LYS A 27 5.661 -8.359 4.235 1.00 1.00 C ATOM 393 O LYS A 27 6.126 -7.320 3.816 1.00 1.00 O ATOM 394 CB LYS A 27 3.382 -9.313 3.872 1.00 1.00 C ATOM 395 CG LYS A 27 2.037 -9.616 4.569 1.00 1.00 C ATOM 396 CD LYS A 27 1.138 -10.489 3.662 1.00 1.00 C ATOM 397 CE LYS A 27 1.777 -11.874 3.398 1.00 1.00 C ATOM 398 NZ LYS A 27 2.056 -12.580 4.681 1.00 1.00 N ATOM 0 H LYS A 27 3.589 -6.520 4.102 1.00 1.00 H new ATOM 0 HA LYS A 27 4.326 -8.864 5.793 1.00 1.00 H new ATOM 0 HB2 LYS A 27 3.208 -8.803 2.924 1.00 1.00 H new ATOM 0 HB3 LYS A 27 3.904 -10.242 3.643 1.00 1.00 H new ATOM 0 HG2 LYS A 27 2.218 -10.130 5.513 1.00 1.00 H new ATOM 0 HG3 LYS A 27 1.526 -8.683 4.807 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.163 -10.620 4.131 1.00 1.00 H new ATOM 0 HD3 LYS A 27 0.969 -9.978 2.714 1.00 1.00 H new ATOM 0 HE2 LYS A 27 1.109 -12.477 2.783 1.00 1.00 H new ATOM 0 HE3 LYS A 27 2.703 -11.751 2.836 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 2.241 -13.586 4.491 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 2.888 -12.155 5.137 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 1.233 -12.493 5.311 1.00 1.00 H new ATOM 412 N CYS A 28 6.288 -9.505 4.267 1.00 1.00 N ATOM 413 CA CYS A 28 7.679 -9.692 3.782 1.00 1.00 C ATOM 414 C CYS A 28 7.766 -10.727 2.661 1.00 1.00 C ATOM 415 O CYS A 28 7.459 -11.887 2.863 1.00 1.00 O ATOM 416 CB CYS A 28 8.486 -10.123 4.955 1.00 1.00 C ATOM 417 SG CYS A 28 10.231 -10.535 4.695 1.00 1.00 S ATOM 0 H CYS A 28 5.865 -10.359 4.630 1.00 1.00 H new ATOM 0 HA CYS A 28 8.053 -8.760 3.359 1.00 1.00 H new ATOM 0 HB2 CYS A 28 8.440 -9.329 5.700 1.00 1.00 H new ATOM 0 HB3 CYS A 28 8.000 -10.996 5.390 1.00 1.00 H new ATOM 422 N MET A 29 8.175 -10.265 1.507 1.00 1.00 N ATOM 423 CA MET A 29 8.312 -11.167 0.326 1.00 1.00 C ATOM 424 C MET A 29 9.440 -10.625 -0.527 1.00 1.00 C ATOM 425 O MET A 29 9.646 -9.428 -0.587 1.00 1.00 O ATOM 426 CB MET A 29 6.965 -11.203 -0.431 1.00 1.00 C ATOM 427 CG MET A 29 6.409 -9.804 -0.691 1.00 1.00 C ATOM 428 SD MET A 29 4.744 -9.751 -1.399 1.00 1.00 S ATOM 429 CE MET A 29 3.830 -9.996 0.141 1.00 1.00 C ATOM 0 H MET A 29 8.422 -9.291 1.332 1.00 1.00 H new ATOM 0 HA MET A 29 8.550 -12.192 0.611 1.00 1.00 H new ATOM 0 HB2 MET A 29 7.098 -11.721 -1.381 1.00 1.00 H new ATOM 0 HB3 MET A 29 6.241 -11.778 0.147 1.00 1.00 H new ATOM 0 HG2 MET A 29 6.404 -9.253 0.249 1.00 1.00 H new ATOM 0 HG3 MET A 29 7.088 -9.280 -1.363 1.00 1.00 H new ATOM 0 HE1 MET A 29 2.802 -10.279 -0.087 1.00 1.00 H new ATOM 0 HE2 MET A 29 4.304 -10.786 0.723 1.00 1.00 H new ATOM 0 HE3 MET A 29 3.832 -9.070 0.717 1.00 1.00 H new ATOM 439 N ASN A 30 10.124 -11.530 -1.179 1.00 1.00 N ATOM 440 CA ASN A 30 11.283 -11.166 -2.063 1.00 1.00 C ATOM 441 C ASN A 30 12.235 -10.303 -1.204 1.00 1.00 C ATOM 442 O ASN A 30 12.743 -9.285 -1.631 1.00 1.00 O ATOM 443 CB ASN A 30 10.766 -10.364 -3.292 1.00 1.00 C ATOM 444 CG ASN A 30 9.725 -11.188 -4.060 1.00 1.00 C ATOM 445 OD1 ASN A 30 8.662 -11.499 -3.560 1.00 1.00 O ATOM 446 ND2 ASN A 30 9.992 -11.566 -5.281 1.00 1.00 N ATOM 0 H ASN A 30 9.926 -12.530 -1.137 1.00 1.00 H new ATOM 0 HA ASN A 30 11.801 -12.048 -2.439 1.00 1.00 H new ATOM 0 HB2 ASN A 30 10.325 -9.423 -2.963 1.00 1.00 H new ATOM 0 HB3 ASN A 30 11.599 -10.113 -3.949 1.00 1.00 H new ATOM 0 HD21 ASN A 30 9.312 -12.116 -5.805 1.00 1.00 H new ATOM 0 HD22 ASN A 30 10.881 -11.311 -5.711 1.00 1.00 H new ATOM 453 N SER A 31 12.427 -10.792 -0.004 1.00 1.00 N ATOM 454 CA SER A 31 13.296 -10.149 1.036 1.00 1.00 C ATOM 455 C SER A 31 13.049 -8.639 1.182 1.00 1.00 C ATOM 456 O SER A 31 13.906 -7.919 1.657 1.00 1.00 O ATOM 457 CB SER A 31 14.773 -10.407 0.660 1.00 1.00 C ATOM 458 OG SER A 31 14.879 -11.824 0.638 1.00 1.00 O ATOM 0 H SER A 31 11.993 -11.658 0.314 1.00 1.00 H new ATOM 0 HA SER A 31 13.049 -10.592 2.001 1.00 1.00 H new ATOM 0 HB2 SER A 31 15.020 -9.973 -0.309 1.00 1.00 H new ATOM 0 HB3 SER A 31 15.453 -9.967 1.389 1.00 1.00 H new ATOM 0 HG SER A 31 15.795 -12.080 0.403 1.00 1.00 H new ATOM 464 N LYS A 32 11.872 -8.216 0.782 1.00 1.00 N ATOM 465 CA LYS A 32 11.490 -6.773 0.861 1.00 1.00 C ATOM 466 C LYS A 32 10.137 -6.667 1.544 1.00 1.00 C ATOM 467 O LYS A 32 9.277 -7.507 1.355 1.00 1.00 O ATOM 468 CB LYS A 32 11.409 -6.175 -0.546 1.00 1.00 C ATOM 469 CG LYS A 32 12.830 -6.052 -1.129 1.00 1.00 C ATOM 470 CD LYS A 32 12.743 -5.497 -2.564 1.00 1.00 C ATOM 471 CE LYS A 32 14.155 -5.400 -3.170 1.00 1.00 C ATOM 472 NZ LYS A 32 14.773 -6.753 -3.262 1.00 1.00 N ATOM 0 H LYS A 32 11.149 -8.823 0.397 1.00 1.00 H new ATOM 0 HA LYS A 32 12.239 -6.223 1.430 1.00 1.00 H new ATOM 0 HB2 LYS A 32 10.794 -6.806 -1.187 1.00 1.00 H new ATOM 0 HB3 LYS A 32 10.932 -5.196 -0.511 1.00 1.00 H new ATOM 0 HG2 LYS A 32 13.435 -5.392 -0.507 1.00 1.00 H new ATOM 0 HG3 LYS A 32 13.320 -7.026 -1.132 1.00 1.00 H new ATOM 0 HD2 LYS A 32 12.117 -6.145 -3.178 1.00 1.00 H new ATOM 0 HD3 LYS A 32 12.272 -4.514 -2.556 1.00 1.00 H new ATOM 0 HE2 LYS A 32 14.103 -4.949 -4.161 1.00 1.00 H new ATOM 0 HE3 LYS A 32 14.778 -4.749 -2.556 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 15.569 -6.726 -3.931 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 15.118 -7.041 -2.324 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 14.064 -7.437 -3.595 1.00 1.00 H new ATOM 486 N CYS A 33 9.987 -5.631 2.326 1.00 1.00 N ATOM 487 CA CYS A 33 8.701 -5.437 3.048 1.00 1.00 C ATOM 488 C CYS A 33 7.571 -5.011 2.107 1.00 1.00 C ATOM 489 O CYS A 33 7.804 -4.696 0.956 1.00 1.00 O ATOM 490 CB CYS A 33 8.936 -4.386 4.131 1.00 1.00 C ATOM 491 SG CYS A 33 7.743 -4.342 5.487 1.00 1.00 S ATOM 0 H CYS A 33 10.695 -4.917 2.494 1.00 1.00 H new ATOM 0 HA CYS A 33 8.384 -6.382 3.490 1.00 1.00 H new ATOM 0 HB2 CYS A 33 9.927 -4.549 4.554 1.00 1.00 H new ATOM 0 HB3 CYS A 33 8.949 -3.405 3.657 1.00 1.00 H new ATOM 496 N ARG A 34 6.372 -5.037 2.630 1.00 1.00 N ATOM 497 CA ARG A 34 5.175 -4.641 1.860 1.00 1.00 C ATOM 498 C ARG A 34 4.109 -4.171 2.850 1.00 1.00 C ATOM 499 O ARG A 34 4.140 -4.553 4.004 1.00 1.00 O ATOM 500 CB ARG A 34 4.719 -5.851 1.091 1.00 1.00 C ATOM 501 CG ARG A 34 3.671 -5.421 0.070 1.00 1.00 C ATOM 502 CD ARG A 34 3.790 -6.285 -1.181 1.00 1.00 C ATOM 503 NE ARG A 34 5.054 -5.879 -1.876 1.00 1.00 N ATOM 504 CZ ARG A 34 6.024 -6.732 -2.068 1.00 1.00 C ATOM 505 NH1 ARG A 34 5.925 -7.588 -3.048 1.00 1.00 N ATOM 506 NH2 ARG A 34 7.065 -6.700 -1.279 1.00 1.00 N ATOM 0 H ARG A 34 6.177 -5.326 3.588 1.00 1.00 H new ATOM 0 HA ARG A 34 5.377 -3.829 1.162 1.00 1.00 H new ATOM 0 HB2 ARG A 34 5.565 -6.319 0.588 1.00 1.00 H new ATOM 0 HB3 ARG A 34 4.301 -6.594 1.770 1.00 1.00 H new ATOM 0 HG2 ARG A 34 2.673 -5.517 0.497 1.00 1.00 H new ATOM 0 HG3 ARG A 34 3.809 -4.371 -0.187 1.00 1.00 H new ATOM 0 HD2 ARG A 34 3.817 -7.342 -0.918 1.00 1.00 H new ATOM 0 HD3 ARG A 34 2.928 -6.141 -1.833 1.00 1.00 H new ATOM 0 HE ARG A 34 5.159 -4.919 -2.205 1.00 1.00 H new ATOM 0 HH11 ARG A 34 5.100 -7.583 -3.648 1.00 1.00 H new ATOM 0 HH12 ARG A 34 6.672 -8.262 -3.214 1.00 1.00 H new ATOM 0 HH21 ARG A 34 7.112 -6.015 -0.525 1.00 1.00 H new ATOM 0 HH22 ARG A 34 7.830 -7.360 -1.417 1.00 1.00 H new ATOM 520 N CYS A 35 3.205 -3.363 2.360 1.00 1.00 N ATOM 521 CA CYS A 35 2.095 -2.820 3.213 1.00 1.00 C ATOM 522 C CYS A 35 0.775 -3.030 2.454 1.00 1.00 C ATOM 523 O CYS A 35 0.809 -3.295 1.267 1.00 1.00 O ATOM 524 CB CYS A 35 2.353 -1.323 3.471 1.00 1.00 C ATOM 525 SG CYS A 35 1.385 -0.524 4.770 1.00 1.00 S ATOM 0 H CYS A 35 3.185 -3.049 1.390 1.00 1.00 H new ATOM 0 HA CYS A 35 2.043 -3.329 4.175 1.00 1.00 H new ATOM 0 HB2 CYS A 35 3.409 -1.200 3.714 1.00 1.00 H new ATOM 0 HB3 CYS A 35 2.175 -0.785 2.540 1.00 1.00 H new ATOM 530 N TYR A 36 -0.342 -2.923 3.120 1.00 1.00 N ATOM 531 CA TYR A 36 -1.642 -3.116 2.423 1.00 1.00 C ATOM 532 C TYR A 36 -2.685 -2.043 2.761 1.00 1.00 C ATOM 533 O TYR A 36 -2.911 -1.178 1.942 1.00 1.00 O ATOM 534 CB TYR A 36 -2.096 -4.524 2.803 1.00 1.00 C ATOM 535 CG TYR A 36 -1.135 -5.513 2.116 1.00 1.00 C ATOM 536 CD1 TYR A 36 -1.135 -5.645 0.739 1.00 1.00 C ATOM 537 CD2 TYR A 36 -0.246 -6.268 2.856 1.00 1.00 C ATOM 538 CE1 TYR A 36 -0.261 -6.512 0.122 1.00 1.00 C ATOM 539 CE2 TYR A 36 0.620 -7.131 2.232 1.00 1.00 C ATOM 540 CZ TYR A 36 0.619 -7.259 0.863 1.00 1.00 C ATOM 541 OH TYR A 36 1.498 -8.122 0.248 1.00 1.00 O ATOM 0 H TYR A 36 -0.409 -2.711 4.115 1.00 1.00 H new ATOM 0 HA TYR A 36 -1.523 -3.009 1.345 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -2.075 -4.656 3.885 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -3.122 -4.698 2.480 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -1.825 -5.065 0.144 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -0.232 -6.179 3.932 1.00 1.00 H new ATOM 0 HE1 TYR A 36 -0.268 -6.605 -0.954 1.00 1.00 H new ATOM 0 HE2 TYR A 36 1.310 -7.716 2.823 1.00 1.00 H new ATOM 0 HH TYR A 36 1.540 -7.919 -0.710 1.00 1.00 H new ATOM 551 N SER A 37 -3.257 -2.155 3.942 1.00 1.00 N ATOM 552 CA SER A 37 -4.309 -1.228 4.505 1.00 1.00 C ATOM 553 C SER A 37 -5.638 -1.988 4.655 1.00 1.00 C ATOM 554 O SER A 37 -6.169 -1.941 5.753 1.00 1.00 O ATOM 555 CB SER A 37 -4.587 0.007 3.591 1.00 1.00 C ATOM 556 OG SER A 37 -5.510 0.787 4.340 1.00 1.00 O ATOM 557 OXT SER A 37 -6.051 -2.575 3.667 1.00 1.00 O ATOM 0 H SER A 37 -3.018 -2.909 4.586 1.00 1.00 H new ATOM 0 HA SER A 37 -3.924 -0.876 5.462 1.00 1.00 H new ATOM 0 HB2 SER A 37 -3.673 0.562 3.381 1.00 1.00 H new ATOM 0 HB3 SER A 37 -5.005 -0.293 2.630 1.00 1.00 H new ATOM 0 HG SER A 37 -5.742 1.594 3.835 1.00 1.00 H new TER 563 SER A 37