USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=13 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 27 LYS NZ :NH3+ 170:sc= 0 (180deg=0) USER MOD Set 1.2: A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.0666 (180deg=-0.0666) USER MOD Single : A 3 THR OG1 : rot -54:sc= 0.802 USER MOD Single : A 4 ASN : amide:sc= -0.348 X(o=-0.35,f=-0.35) USER MOD Single : A 6 SER OG : rot 34:sc= 0.254 USER MOD Single : A 8 SER OG : rot -46:sc= 0.705 USER MOD Single : A 10 SER OG : rot 180:sc= -0.0206 USER MOD Single : A 11 SER OG : rot -61:sc= 1.37 USER MOD Single : A 12 GLN : amide:sc= -3.73! C(o=-3.7!,f=-2.2!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -108:sc= -2.06 (180deg=-4.89!) USER MOD Single : A 23 THR OG1 : rot 94:sc= 1.29 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.209 X(o=-0.21,f=-0.21) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -114:sc= -0.362 (180deg=-1.31) USER MOD Single : A 36 TYR OH : rot 180:sc= -0.483 USER MOD Single : A 37 SER OG : rot -22:sc= 0.419 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 1.170 -0.572 0.093 1.00 1.00 N HETATM 2 CA PCA A 1 1.622 -1.125 -1.188 1.00 1.00 C HETATM 3 CB PCA A 1 1.743 0.160 -2.031 1.00 1.00 C HETATM 4 CG PCA A 1 0.520 0.942 -1.504 1.00 1.00 C HETATM 5 CD PCA A 1 0.556 0.560 -0.024 1.00 1.00 C HETATM 6 OE PCA A 1 0.082 1.227 0.870 1.00 1.00 O HETATM 7 C PCA A 1 2.876 -1.924 -0.889 1.00 1.00 C HETATM 8 O PCA A 1 2.841 -2.926 -0.206 1.00 1.00 O HETATM 0 H2 PCA A 1 0.307 -0.011 -0.056 1.00 1.00 H new HETATM 0 HA PCA A 1 1.001 -1.836 -1.733 1.00 1.00 H new HETATM 0 HB2 PCA A 1 2.681 0.686 -1.856 1.00 1.00 H new HETATM 0 HB3 PCA A 1 1.682 -0.036 -3.101 1.00 1.00 H new HETATM 0 HG2 PCA A 1 0.619 2.017 -1.656 1.00 1.00 H new HETATM 0 HG3 PCA A 1 -0.407 0.635 -1.988 1.00 1.00 H new ATOM 15 N PHE A 2 3.934 -1.438 -1.429 1.00 1.00 N ATOM 16 CA PHE A 2 5.283 -2.019 -1.288 1.00 1.00 C ATOM 17 C PHE A 2 6.234 -0.982 -0.684 1.00 1.00 C ATOM 18 O PHE A 2 5.903 0.175 -0.566 1.00 1.00 O ATOM 19 CB PHE A 2 5.736 -2.425 -2.668 1.00 1.00 C ATOM 20 CG PHE A 2 5.757 -3.948 -2.770 1.00 1.00 C ATOM 21 CD1 PHE A 2 4.586 -4.666 -2.942 1.00 1.00 C ATOM 22 CD2 PHE A 2 6.957 -4.629 -2.690 1.00 1.00 C ATOM 23 CE1 PHE A 2 4.618 -6.043 -3.029 1.00 1.00 C ATOM 24 CE2 PHE A 2 6.990 -6.006 -2.775 1.00 1.00 C ATOM 25 CZ PHE A 2 5.818 -6.713 -2.946 1.00 1.00 C ATOM 0 H PHE A 2 3.919 -0.598 -2.007 1.00 1.00 H new ATOM 0 HA PHE A 2 5.275 -2.883 -0.624 1.00 1.00 H new ATOM 0 HB2 PHE A 2 5.065 -2.009 -3.420 1.00 1.00 H new ATOM 0 HB3 PHE A 2 6.729 -2.023 -2.869 1.00 1.00 H new ATOM 0 HD1 PHE A 2 3.642 -4.146 -3.008 1.00 1.00 H new ATOM 0 HD2 PHE A 2 7.877 -4.079 -2.560 1.00 1.00 H new ATOM 0 HE1 PHE A 2 3.700 -6.596 -3.162 1.00 1.00 H new ATOM 0 HE2 PHE A 2 7.932 -6.529 -2.708 1.00 1.00 H new ATOM 0 HZ PHE A 2 5.842 -7.791 -3.015 1.00 1.00 H new ATOM 35 N THR A 3 7.394 -1.462 -0.321 1.00 1.00 N ATOM 36 CA THR A 3 8.447 -0.587 0.276 1.00 1.00 C ATOM 37 C THR A 3 9.766 -0.862 -0.444 1.00 1.00 C ATOM 38 O THR A 3 9.829 -1.712 -1.313 1.00 1.00 O ATOM 39 CB THR A 3 8.604 -0.903 1.782 1.00 1.00 C ATOM 40 OG1 THR A 3 9.172 -2.206 1.830 1.00 1.00 O ATOM 41 CG2 THR A 3 7.229 -1.022 2.483 1.00 1.00 C ATOM 0 H THR A 3 7.661 -2.442 -0.415 1.00 1.00 H new ATOM 0 HA THR A 3 8.166 0.460 0.165 1.00 1.00 H new ATOM 0 HB THR A 3 9.190 -0.121 2.265 1.00 1.00 H new ATOM 0 HG1 THR A 3 8.619 -2.823 1.307 1.00 1.00 H new ATOM 0 HG21 THR A 3 7.377 -1.244 3.540 1.00 1.00 H new ATOM 0 HG22 THR A 3 6.687 -0.082 2.383 1.00 1.00 H new ATOM 0 HG23 THR A 3 6.653 -1.824 2.021 1.00 1.00 H new ATOM 49 N ASN A 4 10.778 -0.133 -0.058 1.00 1.00 N ATOM 50 CA ASN A 4 12.123 -0.305 -0.681 1.00 1.00 C ATOM 51 C ASN A 4 13.157 -0.647 0.390 1.00 1.00 C ATOM 52 O ASN A 4 14.327 -0.350 0.251 1.00 1.00 O ATOM 53 CB ASN A 4 12.462 0.996 -1.393 1.00 1.00 C ATOM 54 CG ASN A 4 13.720 0.828 -2.257 1.00 1.00 C ATOM 55 OD1 ASN A 4 13.768 0.020 -3.163 1.00 1.00 O ATOM 56 ND2 ASN A 4 14.762 1.572 -2.007 1.00 1.00 N ATOM 0 H ASN A 4 10.730 0.581 0.669 1.00 1.00 H new ATOM 0 HA ASN A 4 12.125 -1.127 -1.397 1.00 1.00 H new ATOM 0 HB2 ASN A 4 11.624 1.304 -2.018 1.00 1.00 H new ATOM 0 HB3 ASN A 4 12.621 1.787 -0.660 1.00 1.00 H new ATOM 0 HD21 ASN A 4 15.607 1.472 -2.570 1.00 1.00 H new ATOM 0 HD22 ASN A 4 14.732 2.253 -1.249 1.00 1.00 H new ATOM 63 N VAL A 5 12.687 -1.275 1.439 1.00 1.00 N ATOM 64 CA VAL A 5 13.575 -1.671 2.554 1.00 1.00 C ATOM 65 C VAL A 5 13.524 -3.184 2.668 1.00 1.00 C ATOM 66 O VAL A 5 12.508 -3.785 2.381 1.00 1.00 O ATOM 67 CB VAL A 5 13.081 -1.036 3.844 1.00 1.00 C ATOM 68 CG1 VAL A 5 13.282 0.487 3.795 1.00 1.00 C ATOM 69 CG2 VAL A 5 11.588 -1.352 4.119 1.00 1.00 C ATOM 0 H VAL A 5 11.707 -1.530 1.564 1.00 1.00 H new ATOM 0 HA VAL A 5 14.597 -1.339 2.373 1.00 1.00 H new ATOM 0 HB VAL A 5 13.668 -1.463 4.657 1.00 1.00 H new ATOM 0 HG11 VAL A 5 12.925 0.931 4.724 1.00 1.00 H new ATOM 0 HG12 VAL A 5 14.342 0.710 3.670 1.00 1.00 H new ATOM 0 HG13 VAL A 5 12.723 0.901 2.956 1.00 1.00 H new ATOM 0 HG21 VAL A 5 11.281 -0.877 5.051 1.00 1.00 H new ATOM 0 HG22 VAL A 5 10.979 -0.971 3.300 1.00 1.00 H new ATOM 0 HG23 VAL A 5 11.453 -2.431 4.200 1.00 1.00 H new ATOM 79 N SER A 6 14.626 -3.739 3.088 1.00 1.00 N ATOM 80 CA SER A 6 14.713 -5.221 3.241 1.00 1.00 C ATOM 81 C SER A 6 13.891 -5.735 4.437 1.00 1.00 C ATOM 82 O SER A 6 13.694 -5.006 5.392 1.00 1.00 O ATOM 83 CB SER A 6 16.193 -5.604 3.413 1.00 1.00 C ATOM 84 OG SER A 6 16.191 -7.025 3.455 1.00 1.00 O ATOM 0 H SER A 6 15.475 -3.229 3.333 1.00 1.00 H new ATOM 0 HA SER A 6 14.293 -5.686 2.349 1.00 1.00 H new ATOM 0 HB2 SER A 6 16.798 -5.232 2.586 1.00 1.00 H new ATOM 0 HB3 SER A 6 16.609 -5.181 4.327 1.00 1.00 H new ATOM 0 HG SER A 6 15.486 -7.369 2.867 1.00 1.00 H new ATOM 90 N CYS A 7 13.440 -6.964 4.346 1.00 1.00 N ATOM 91 CA CYS A 7 12.638 -7.563 5.466 1.00 1.00 C ATOM 92 C CYS A 7 13.204 -8.920 5.846 1.00 1.00 C ATOM 93 O CYS A 7 13.888 -9.562 5.072 1.00 1.00 O ATOM 94 CB CYS A 7 11.175 -7.786 5.069 1.00 1.00 C ATOM 95 SG CYS A 7 10.816 -8.734 3.573 1.00 1.00 S ATOM 0 H CYS A 7 13.591 -7.579 3.547 1.00 1.00 H new ATOM 0 HA CYS A 7 12.691 -6.859 6.296 1.00 1.00 H new ATOM 0 HB2 CYS A 7 10.679 -8.283 5.902 1.00 1.00 H new ATOM 0 HB3 CYS A 7 10.709 -6.807 4.959 1.00 1.00 H new ATOM 100 N SER A 8 12.881 -9.298 7.054 1.00 1.00 N ATOM 101 CA SER A 8 13.334 -10.602 7.600 1.00 1.00 C ATOM 102 C SER A 8 12.090 -11.290 8.192 1.00 1.00 C ATOM 103 O SER A 8 12.196 -11.982 9.185 1.00 1.00 O ATOM 104 CB SER A 8 14.427 -10.325 8.666 1.00 1.00 C ATOM 105 OG SER A 8 14.881 -11.615 9.050 1.00 1.00 O ATOM 0 H SER A 8 12.311 -8.745 7.694 1.00 1.00 H new ATOM 0 HA SER A 8 13.772 -11.256 6.846 1.00 1.00 H new ATOM 0 HB2 SER A 8 15.239 -9.724 8.256 1.00 1.00 H new ATOM 0 HB3 SER A 8 14.022 -9.777 9.517 1.00 1.00 H new ATOM 0 HG SER A 8 14.110 -12.201 9.201 1.00 1.00 H new ATOM 111 N ALA A 9 10.970 -11.050 7.531 1.00 1.00 N ATOM 112 CA ALA A 9 9.601 -11.601 7.881 1.00 1.00 C ATOM 113 C ALA A 9 8.497 -10.534 7.903 1.00 1.00 C ATOM 114 O ALA A 9 8.740 -9.350 8.040 1.00 1.00 O ATOM 115 CB ALA A 9 9.555 -12.278 9.284 1.00 1.00 C ATOM 0 H ALA A 9 10.950 -10.452 6.705 1.00 1.00 H new ATOM 0 HA ALA A 9 9.422 -12.326 7.087 1.00 1.00 H new ATOM 0 HB1 ALA A 9 8.549 -12.652 9.475 1.00 1.00 H new ATOM 0 HB2 ALA A 9 10.261 -13.108 9.311 1.00 1.00 H new ATOM 0 HB3 ALA A 9 9.823 -11.549 10.049 1.00 1.00 H new ATOM 121 N SER A 10 7.297 -11.041 7.763 1.00 1.00 N ATOM 122 CA SER A 10 6.053 -10.213 7.751 1.00 1.00 C ATOM 123 C SER A 10 5.686 -9.624 9.121 1.00 1.00 C ATOM 124 O SER A 10 5.226 -8.501 9.212 1.00 1.00 O ATOM 125 CB SER A 10 4.898 -11.094 7.234 1.00 1.00 C ATOM 126 OG SER A 10 4.853 -12.193 8.130 1.00 1.00 O ATOM 0 H SER A 10 7.124 -12.040 7.652 1.00 1.00 H new ATOM 0 HA SER A 10 6.232 -9.358 7.100 1.00 1.00 H new ATOM 0 HB2 SER A 10 3.955 -10.548 7.230 1.00 1.00 H new ATOM 0 HB3 SER A 10 5.079 -11.424 6.211 1.00 1.00 H new ATOM 0 HG SER A 10 4.134 -12.803 7.864 1.00 1.00 H new ATOM 132 N SER A 11 5.887 -10.409 10.147 1.00 1.00 N ATOM 133 CA SER A 11 5.580 -9.975 11.529 1.00 1.00 C ATOM 134 C SER A 11 6.296 -8.691 11.929 1.00 1.00 C ATOM 135 O SER A 11 5.685 -7.763 12.424 1.00 1.00 O ATOM 136 CB SER A 11 5.948 -11.092 12.395 1.00 1.00 C ATOM 137 OG SER A 11 4.989 -12.113 12.157 1.00 1.00 O ATOM 0 H SER A 11 6.261 -11.355 10.076 1.00 1.00 H new ATOM 0 HA SER A 11 4.522 -9.730 11.618 1.00 1.00 H new ATOM 0 HB2 SER A 11 6.955 -11.444 12.169 1.00 1.00 H new ATOM 0 HB3 SER A 11 5.943 -10.790 13.442 1.00 1.00 H new ATOM 0 HG SER A 11 4.097 -11.786 12.395 1.00 1.00 H new ATOM 143 N GLN A 12 7.580 -8.683 11.686 1.00 1.00 N ATOM 144 CA GLN A 12 8.406 -7.489 12.022 1.00 1.00 C ATOM 145 C GLN A 12 8.065 -6.333 11.068 1.00 1.00 C ATOM 146 O GLN A 12 8.549 -5.234 11.248 1.00 1.00 O ATOM 147 CB GLN A 12 9.894 -7.868 11.900 1.00 1.00 C ATOM 148 CG GLN A 12 10.192 -8.406 10.489 1.00 1.00 C ATOM 149 CD GLN A 12 11.692 -8.651 10.363 1.00 1.00 C ATOM 150 OE1 GLN A 12 12.247 -9.516 11.015 1.00 1.00 O ATOM 151 NE2 GLN A 12 12.384 -7.912 9.540 1.00 1.00 N ATOM 0 H GLN A 12 8.094 -9.458 11.267 1.00 1.00 H new ATOM 0 HA GLN A 12 8.197 -7.164 13.041 1.00 1.00 H new ATOM 0 HB2 GLN A 12 10.516 -6.997 12.104 1.00 1.00 H new ATOM 0 HB3 GLN A 12 10.147 -8.622 12.645 1.00 1.00 H new ATOM 0 HG2 GLN A 12 9.643 -9.331 10.314 1.00 1.00 H new ATOM 0 HG3 GLN A 12 9.862 -7.691 9.735 1.00 1.00 H new ATOM 0 HE21 GLN A 12 11.920 -7.187 8.993 1.00 1.00 H new ATOM 0 HE22 GLN A 12 13.389 -8.060 9.444 1.00 1.00 H new ATOM 160 N CYS A 13 7.240 -6.618 10.085 1.00 1.00 N ATOM 161 CA CYS A 13 6.837 -5.573 9.103 1.00 1.00 C ATOM 162 C CYS A 13 5.545 -4.872 9.495 1.00 1.00 C ATOM 163 O CYS A 13 5.294 -3.803 8.979 1.00 1.00 O ATOM 164 CB CYS A 13 6.687 -6.222 7.719 1.00 1.00 C ATOM 165 SG CYS A 13 8.081 -5.878 6.626 1.00 1.00 S ATOM 0 H CYS A 13 6.829 -7.538 9.925 1.00 1.00 H new ATOM 0 HA CYS A 13 7.615 -4.810 9.085 1.00 1.00 H new ATOM 0 HB2 CYS A 13 6.583 -7.300 7.839 1.00 1.00 H new ATOM 0 HB3 CYS A 13 5.769 -5.863 7.253 1.00 1.00 H new ATOM 170 N TRP A 14 4.746 -5.441 10.365 1.00 1.00 N ATOM 171 CA TRP A 14 3.489 -4.751 10.759 1.00 1.00 C ATOM 172 C TRP A 14 3.785 -3.292 11.238 1.00 1.00 C ATOM 173 O TRP A 14 3.185 -2.365 10.724 1.00 1.00 O ATOM 174 CB TRP A 14 2.827 -5.576 11.873 1.00 1.00 C ATOM 175 CG TRP A 14 2.461 -7.003 11.433 1.00 1.00 C ATOM 176 CD1 TRP A 14 1.981 -7.352 10.211 1.00 1.00 C ATOM 177 CD2 TRP A 14 2.544 -8.111 12.203 1.00 1.00 C ATOM 178 NE1 TRP A 14 1.798 -8.652 10.311 1.00 1.00 N ATOM 179 CE2 TRP A 14 2.107 -9.210 11.470 1.00 1.00 C ATOM 180 CE3 TRP A 14 2.967 -8.289 13.519 1.00 1.00 C ATOM 181 CZ2 TRP A 14 2.090 -10.480 12.044 1.00 1.00 C ATOM 182 CZ3 TRP A 14 2.953 -9.557 14.097 1.00 1.00 C ATOM 183 CH2 TRP A 14 2.514 -10.653 13.357 1.00 1.00 C ATOM 0 H TRP A 14 4.911 -6.343 10.812 1.00 1.00 H new ATOM 0 HA TRP A 14 2.816 -4.675 9.905 1.00 1.00 H new ATOM 0 HB2 TRP A 14 3.501 -5.628 12.728 1.00 1.00 H new ATOM 0 HB3 TRP A 14 1.925 -5.064 12.209 1.00 1.00 H new ATOM 0 HD1 TRP A 14 1.794 -6.714 9.360 1.00 1.00 H new ATOM 0 HE1 TRP A 14 1.435 -9.202 9.532 1.00 1.00 H new ATOM 0 HE3 TRP A 14 3.307 -7.440 14.094 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 1.748 -11.328 11.470 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 3.282 -9.690 15.117 1.00 1.00 H new ATOM 0 HH2 TRP A 14 2.503 -11.637 13.803 1.00 1.00 H new ATOM 194 N PRO A 15 4.688 -3.107 12.187 1.00 1.00 N ATOM 195 CA PRO A 15 5.153 -1.751 12.614 1.00 1.00 C ATOM 196 C PRO A 15 5.735 -0.916 11.461 1.00 1.00 C ATOM 197 O PRO A 15 5.547 0.278 11.430 1.00 1.00 O ATOM 198 CB PRO A 15 6.172 -2.032 13.726 1.00 1.00 C ATOM 199 CG PRO A 15 6.697 -3.433 13.353 1.00 1.00 C ATOM 200 CD PRO A 15 5.405 -4.159 12.973 1.00 1.00 C ATOM 0 HA PRO A 15 4.326 -1.133 12.965 1.00 1.00 H new ATOM 0 HB2 PRO A 15 6.971 -1.290 13.741 1.00 1.00 H new ATOM 0 HB3 PRO A 15 5.709 -2.022 14.713 1.00 1.00 H new ATOM 0 HG2 PRO A 15 7.405 -3.397 12.525 1.00 1.00 H new ATOM 0 HG3 PRO A 15 7.207 -3.915 14.188 1.00 1.00 H new ATOM 0 HD2 PRO A 15 5.597 -5.054 12.380 1.00 1.00 H new ATOM 0 HD3 PRO A 15 4.838 -4.473 13.850 1.00 1.00 H new ATOM 208 N VAL A 16 6.426 -1.567 10.555 1.00 1.00 N ATOM 209 CA VAL A 16 7.028 -0.831 9.395 1.00 1.00 C ATOM 210 C VAL A 16 5.854 -0.230 8.610 1.00 1.00 C ATOM 211 O VAL A 16 5.795 0.955 8.406 1.00 1.00 O ATOM 212 CB VAL A 16 7.843 -1.840 8.533 1.00 1.00 C ATOM 213 CG1 VAL A 16 8.468 -1.121 7.323 1.00 1.00 C ATOM 214 CG2 VAL A 16 8.979 -2.440 9.389 1.00 1.00 C ATOM 0 H VAL A 16 6.599 -2.572 10.567 1.00 1.00 H new ATOM 0 HA VAL A 16 7.710 -0.039 9.704 1.00 1.00 H new ATOM 0 HB VAL A 16 7.173 -2.626 8.184 1.00 1.00 H new ATOM 0 HG11 VAL A 16 9.035 -1.837 6.728 1.00 1.00 H new ATOM 0 HG12 VAL A 16 7.678 -0.685 6.711 1.00 1.00 H new ATOM 0 HG13 VAL A 16 9.133 -0.332 7.673 1.00 1.00 H new ATOM 0 HG21 VAL A 16 9.552 -3.147 8.789 1.00 1.00 H new ATOM 0 HG22 VAL A 16 9.635 -1.641 9.734 1.00 1.00 H new ATOM 0 HG23 VAL A 16 8.553 -2.956 10.249 1.00 1.00 H new ATOM 224 N CYS A 17 4.960 -1.093 8.198 1.00 1.00 N ATOM 225 CA CYS A 17 3.731 -0.713 7.426 1.00 1.00 C ATOM 226 C CYS A 17 3.034 0.427 8.143 1.00 1.00 C ATOM 227 O CYS A 17 2.607 1.391 7.545 1.00 1.00 O ATOM 228 CB CYS A 17 2.839 -1.949 7.363 1.00 1.00 C ATOM 229 SG CYS A 17 1.224 -1.945 6.541 1.00 1.00 S ATOM 0 H CYS A 17 5.035 -2.095 8.374 1.00 1.00 H new ATOM 0 HA CYS A 17 3.971 -0.380 6.416 1.00 1.00 H new ATOM 0 HB2 CYS A 17 3.428 -2.734 6.889 1.00 1.00 H new ATOM 0 HB3 CYS A 17 2.664 -2.260 8.393 1.00 1.00 H new ATOM 234 N LYS A 18 2.943 0.252 9.431 1.00 1.00 N ATOM 235 CA LYS A 18 2.296 1.271 10.303 1.00 1.00 C ATOM 236 C LYS A 18 3.025 2.613 10.254 1.00 1.00 C ATOM 237 O LYS A 18 2.406 3.658 10.250 1.00 1.00 O ATOM 238 CB LYS A 18 2.258 0.625 11.692 1.00 1.00 C ATOM 239 CG LYS A 18 1.745 1.532 12.829 1.00 1.00 C ATOM 240 CD LYS A 18 2.867 2.460 13.344 1.00 1.00 C ATOM 241 CE LYS A 18 2.317 3.276 14.509 1.00 1.00 C ATOM 242 NZ LYS A 18 3.369 4.193 15.034 1.00 1.00 N ATOM 0 H LYS A 18 3.296 -0.568 9.925 1.00 1.00 H new ATOM 0 HA LYS A 18 1.289 1.529 9.975 1.00 1.00 H new ATOM 0 HB2 LYS A 18 1.626 -0.262 11.644 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.263 0.287 11.945 1.00 1.00 H new ATOM 0 HG2 LYS A 18 0.908 2.131 12.472 1.00 1.00 H new ATOM 0 HG3 LYS A 18 1.371 0.918 13.648 1.00 1.00 H new ATOM 0 HD2 LYS A 18 3.728 1.873 13.665 1.00 1.00 H new ATOM 0 HD3 LYS A 18 3.210 3.120 12.547 1.00 1.00 H new ATOM 0 HE2 LYS A 18 1.451 3.852 14.183 1.00 1.00 H new ATOM 0 HE3 LYS A 18 1.976 2.609 15.301 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 2.984 4.744 15.827 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 4.183 3.635 15.362 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 3.674 4.840 14.279 1.00 1.00 H new ATOM 256 N LYS A 19 4.324 2.546 10.218 1.00 1.00 N ATOM 257 CA LYS A 19 5.151 3.786 10.169 1.00 1.00 C ATOM 258 C LYS A 19 5.004 4.479 8.799 1.00 1.00 C ATOM 259 O LYS A 19 4.832 5.679 8.715 1.00 1.00 O ATOM 260 CB LYS A 19 6.610 3.377 10.431 1.00 1.00 C ATOM 261 CG LYS A 19 7.529 4.613 10.542 1.00 1.00 C ATOM 262 CD LYS A 19 9.026 4.206 10.640 1.00 1.00 C ATOM 263 CE LYS A 19 9.326 3.321 11.878 1.00 1.00 C ATOM 264 NZ LYS A 19 8.815 1.932 11.688 1.00 1.00 N ATOM 0 H LYS A 19 4.856 1.676 10.220 1.00 1.00 H new ATOM 0 HA LYS A 19 4.822 4.500 10.924 1.00 1.00 H new ATOM 0 HB2 LYS A 19 6.667 2.795 11.351 1.00 1.00 H new ATOM 0 HB3 LYS A 19 6.960 2.733 9.624 1.00 1.00 H new ATOM 0 HG2 LYS A 19 7.382 5.255 9.674 1.00 1.00 H new ATOM 0 HG3 LYS A 19 7.252 5.196 11.420 1.00 1.00 H new ATOM 0 HD2 LYS A 19 9.312 3.668 9.736 1.00 1.00 H new ATOM 0 HD3 LYS A 19 9.641 5.105 10.684 1.00 1.00 H new ATOM 0 HE2 LYS A 19 10.401 3.294 12.057 1.00 1.00 H new ATOM 0 HE3 LYS A 19 8.867 3.762 12.763 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 7.983 1.782 12.294 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 8.548 1.794 10.693 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 9.558 1.251 11.945 1.00 1.00 H new ATOM 278 N LEU A 20 5.079 3.676 7.770 1.00 1.00 N ATOM 279 CA LEU A 20 4.974 4.120 6.365 1.00 1.00 C ATOM 280 C LEU A 20 3.619 4.595 5.830 1.00 1.00 C ATOM 281 O LEU A 20 3.513 5.695 5.321 1.00 1.00 O ATOM 282 CB LEU A 20 5.475 2.956 5.526 1.00 1.00 C ATOM 283 CG LEU A 20 6.932 2.552 5.870 1.00 1.00 C ATOM 284 CD1 LEU A 20 7.282 1.312 5.032 1.00 1.00 C ATOM 285 CD2 LEU A 20 7.915 3.692 5.537 1.00 1.00 C ATOM 0 H LEU A 20 5.218 2.670 7.865 1.00 1.00 H new ATOM 0 HA LEU A 20 5.560 5.037 6.304 1.00 1.00 H new ATOM 0 HB2 LEU A 20 4.820 2.098 5.675 1.00 1.00 H new ATOM 0 HB3 LEU A 20 5.416 3.222 4.471 1.00 1.00 H new ATOM 0 HG LEU A 20 7.013 2.342 6.937 1.00 1.00 H new ATOM 0 HD11 LEU A 20 8.304 1.001 5.251 1.00 1.00 H new ATOM 0 HD12 LEU A 20 6.596 0.502 5.277 1.00 1.00 H new ATOM 0 HD13 LEU A 20 7.195 1.553 3.972 1.00 1.00 H new ATOM 0 HD21 LEU A 20 8.930 3.382 5.788 1.00 1.00 H new ATOM 0 HD22 LEU A 20 7.858 3.922 4.473 1.00 1.00 H new ATOM 0 HD23 LEU A 20 7.653 4.579 6.114 1.00 1.00 H new ATOM 297 N PHE A 21 2.626 3.759 5.959 1.00 1.00 N ATOM 298 CA PHE A 21 1.264 4.049 5.481 1.00 1.00 C ATOM 299 C PHE A 21 0.326 4.441 6.620 1.00 1.00 C ATOM 300 O PHE A 21 -0.428 5.382 6.507 1.00 1.00 O ATOM 301 CB PHE A 21 0.885 2.768 4.780 1.00 1.00 C ATOM 302 CG PHE A 21 1.944 2.460 3.693 1.00 1.00 C ATOM 303 CD1 PHE A 21 1.882 3.058 2.449 1.00 1.00 C ATOM 304 CD2 PHE A 21 2.985 1.593 3.966 1.00 1.00 C ATOM 305 CE1 PHE A 21 2.847 2.791 1.500 1.00 1.00 C ATOM 306 CE2 PHE A 21 3.947 1.326 3.020 1.00 1.00 C ATOM 307 CZ PHE A 21 3.880 1.925 1.786 1.00 1.00 C ATOM 0 H PHE A 21 2.720 2.844 6.400 1.00 1.00 H new ATOM 0 HA PHE A 21 1.199 4.912 4.818 1.00 1.00 H new ATOM 0 HB2 PHE A 21 0.830 1.948 5.496 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -0.102 2.863 4.328 1.00 1.00 H new ATOM 0 HD1 PHE A 21 1.075 3.737 2.219 1.00 1.00 H new ATOM 0 HD2 PHE A 21 3.044 1.119 4.935 1.00 1.00 H new ATOM 0 HE1 PHE A 21 2.793 3.262 0.530 1.00 1.00 H new ATOM 0 HE2 PHE A 21 4.754 0.646 3.247 1.00 1.00 H new ATOM 0 HZ PHE A 21 4.635 1.718 1.042 1.00 1.00 H new ATOM 317 N GLY A 22 0.428 3.689 7.682 1.00 1.00 N ATOM 318 CA GLY A 22 -0.403 3.918 8.894 1.00 1.00 C ATOM 319 C GLY A 22 -1.257 2.672 9.124 1.00 1.00 C ATOM 320 O GLY A 22 -2.260 2.732 9.807 1.00 1.00 O ATOM 0 H GLY A 22 1.073 2.903 7.759 1.00 1.00 H new ATOM 0 HA2 GLY A 22 0.231 4.111 9.760 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -1.037 4.795 8.761 1.00 1.00 H new ATOM 324 N THR A 23 -0.825 1.579 8.540 1.00 1.00 N ATOM 325 CA THR A 23 -1.544 0.286 8.668 1.00 1.00 C ATOM 326 C THR A 23 -0.647 -0.720 9.387 1.00 1.00 C ATOM 327 O THR A 23 0.543 -0.702 9.202 1.00 1.00 O ATOM 328 CB THR A 23 -1.898 -0.171 7.249 1.00 1.00 C ATOM 329 OG1 THR A 23 -0.907 0.347 6.374 1.00 1.00 O ATOM 330 CG2 THR A 23 -3.242 0.397 6.766 1.00 1.00 C ATOM 0 H THR A 23 0.018 1.536 7.967 1.00 1.00 H new ATOM 0 HA THR A 23 -2.457 0.380 9.256 1.00 1.00 H new ATOM 0 HB THR A 23 -1.955 -1.259 7.254 1.00 1.00 H new ATOM 0 HG1 THR A 23 -0.206 -0.324 6.240 1.00 1.00 H new ATOM 0 HG21 THR A 23 -3.445 0.042 5.755 1.00 1.00 H new ATOM 0 HG22 THR A 23 -4.038 0.066 7.433 1.00 1.00 H new ATOM 0 HG23 THR A 23 -3.198 1.486 6.766 1.00 1.00 H new ATOM 338 N TYR A 24 -1.238 -1.586 10.172 1.00 1.00 N ATOM 339 CA TYR A 24 -0.422 -2.605 10.916 1.00 1.00 C ATOM 340 C TYR A 24 -0.518 -3.958 10.191 1.00 1.00 C ATOM 341 O TYR A 24 -0.119 -4.984 10.709 1.00 1.00 O ATOM 342 CB TYR A 24 -0.976 -2.718 12.360 1.00 1.00 C ATOM 343 CG TYR A 24 0.174 -2.984 13.335 1.00 1.00 C ATOM 344 CD1 TYR A 24 1.012 -1.946 13.670 1.00 1.00 C ATOM 345 CD2 TYR A 24 0.409 -4.231 13.878 1.00 1.00 C ATOM 346 CE1 TYR A 24 2.071 -2.130 14.525 1.00 1.00 C ATOM 347 CE2 TYR A 24 1.470 -4.422 14.741 1.00 1.00 C ATOM 348 CZ TYR A 24 2.308 -3.372 15.066 1.00 1.00 C ATOM 349 OH TYR A 24 3.373 -3.562 15.925 1.00 1.00 O ATOM 0 H TYR A 24 -2.244 -1.635 10.332 1.00 1.00 H new ATOM 0 HA TYR A 24 0.626 -2.306 10.954 1.00 1.00 H new ATOM 0 HB2 TYR A 24 -1.493 -1.798 12.634 1.00 1.00 H new ATOM 0 HB3 TYR A 24 -1.708 -3.524 12.417 1.00 1.00 H new ATOM 0 HD1 TYR A 24 0.834 -0.966 13.252 1.00 1.00 H new ATOM 0 HD2 TYR A 24 -0.238 -5.059 13.628 1.00 1.00 H new ATOM 0 HE1 TYR A 24 2.717 -1.300 14.772 1.00 1.00 H new ATOM 0 HE2 TYR A 24 1.646 -5.399 15.165 1.00 1.00 H new ATOM 0 HH TYR A 24 3.396 -4.497 16.216 1.00 1.00 H new ATOM 359 N ARG A 25 -1.055 -3.895 8.999 1.00 1.00 N ATOM 360 CA ARG A 25 -1.256 -5.045 8.117 1.00 1.00 C ATOM 361 C ARG A 25 -0.306 -4.992 6.902 1.00 1.00 C ATOM 362 O ARG A 25 -0.673 -4.590 5.816 1.00 1.00 O ATOM 363 CB ARG A 25 -2.732 -4.964 7.770 1.00 1.00 C ATOM 364 CG ARG A 25 -3.178 -3.591 7.198 1.00 1.00 C ATOM 365 CD ARG A 25 -4.680 -3.646 6.881 1.00 1.00 C ATOM 366 NE ARG A 25 -5.072 -2.331 6.283 1.00 1.00 N ATOM 367 CZ ARG A 25 -5.654 -2.260 5.114 1.00 1.00 C ATOM 368 NH1 ARG A 25 -5.344 -3.113 4.175 1.00 1.00 N ATOM 369 NH2 ARG A 25 -6.539 -1.322 4.921 1.00 1.00 N ATOM 0 H ARG A 25 -1.379 -3.018 8.591 1.00 1.00 H new ATOM 0 HA ARG A 25 -1.015 -6.006 8.571 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -2.966 -5.741 7.042 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -3.316 -5.179 8.665 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -2.974 -2.799 7.918 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -2.611 -3.356 6.297 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -4.894 -4.459 6.188 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -5.254 -3.840 7.787 1.00 1.00 H new ATOM 0 HE ARG A 25 -4.881 -1.472 6.798 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -4.647 -3.836 4.353 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -5.799 -3.056 3.264 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -6.761 -0.668 5.672 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -7.009 -1.242 4.019 1.00 1.00 H new ATOM 383 N GLY A 26 0.906 -5.394 7.146 1.00 1.00 N ATOM 384 CA GLY A 26 1.964 -5.423 6.107 1.00 1.00 C ATOM 385 C GLY A 26 2.671 -6.774 6.206 1.00 1.00 C ATOM 386 O GLY A 26 2.539 -7.484 7.186 1.00 1.00 O ATOM 0 H GLY A 26 1.217 -5.717 8.062 1.00 1.00 H new ATOM 0 HA2 GLY A 26 1.531 -5.289 5.116 1.00 1.00 H new ATOM 0 HA3 GLY A 26 2.672 -4.608 6.258 1.00 1.00 H new ATOM 390 N LYS A 27 3.407 -7.086 5.176 1.00 1.00 N ATOM 391 CA LYS A 27 4.156 -8.389 5.151 1.00 1.00 C ATOM 392 C LYS A 27 5.540 -8.279 4.497 1.00 1.00 C ATOM 393 O LYS A 27 6.004 -7.195 4.211 1.00 1.00 O ATOM 394 CB LYS A 27 3.316 -9.459 4.408 1.00 1.00 C ATOM 395 CG LYS A 27 3.215 -9.156 2.905 1.00 1.00 C ATOM 396 CD LYS A 27 2.632 -10.370 2.154 1.00 1.00 C ATOM 397 CE LYS A 27 3.559 -11.602 2.247 1.00 1.00 C ATOM 398 NZ LYS A 27 3.088 -12.661 1.313 1.00 1.00 N ATOM 0 H LYS A 27 3.527 -6.501 4.349 1.00 1.00 H new ATOM 0 HA LYS A 27 4.318 -8.679 6.189 1.00 1.00 H new ATOM 0 HB2 LYS A 27 3.767 -10.441 4.552 1.00 1.00 H new ATOM 0 HB3 LYS A 27 2.316 -9.501 4.839 1.00 1.00 H new ATOM 0 HG2 LYS A 27 2.583 -8.282 2.745 1.00 1.00 H new ATOM 0 HG3 LYS A 27 4.201 -8.913 2.509 1.00 1.00 H new ATOM 0 HD2 LYS A 27 1.655 -10.618 2.568 1.00 1.00 H new ATOM 0 HD3 LYS A 27 2.478 -10.110 1.107 1.00 1.00 H new ATOM 0 HE2 LYS A 27 4.582 -11.318 2.002 1.00 1.00 H new ATOM 0 HE3 LYS A 27 3.570 -11.984 3.268 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 3.803 -13.414 1.253 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 2.194 -13.060 1.663 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 2.938 -12.250 0.370 1.00 1.00 H new ATOM 412 N CYS A 28 6.159 -9.414 4.288 1.00 1.00 N ATOM 413 CA CYS A 28 7.510 -9.485 3.657 1.00 1.00 C ATOM 414 C CYS A 28 7.473 -10.255 2.324 1.00 1.00 C ATOM 415 O CYS A 28 7.139 -11.422 2.289 1.00 1.00 O ATOM 416 CB CYS A 28 8.403 -10.156 4.671 1.00 1.00 C ATOM 417 SG CYS A 28 10.126 -10.509 4.246 1.00 1.00 S ATOM 0 H CYS A 28 5.769 -10.323 4.538 1.00 1.00 H new ATOM 0 HA CYS A 28 7.883 -8.493 3.404 1.00 1.00 H new ATOM 0 HB2 CYS A 28 8.408 -9.532 5.565 1.00 1.00 H new ATOM 0 HB3 CYS A 28 7.934 -11.101 4.945 1.00 1.00 H new ATOM 422 N MET A 29 7.823 -9.557 1.269 1.00 1.00 N ATOM 423 CA MET A 29 7.845 -10.144 -0.105 1.00 1.00 C ATOM 424 C MET A 29 9.104 -9.658 -0.804 1.00 1.00 C ATOM 425 O MET A 29 9.502 -8.524 -0.613 1.00 1.00 O ATOM 426 CB MET A 29 6.621 -9.687 -0.921 1.00 1.00 C ATOM 427 CG MET A 29 5.351 -10.279 -0.319 1.00 1.00 C ATOM 428 SD MET A 29 3.798 -10.006 -1.207 1.00 1.00 S ATOM 429 CE MET A 29 3.819 -11.495 -2.235 1.00 1.00 C ATOM 0 H MET A 29 8.102 -8.577 1.308 1.00 1.00 H new ATOM 0 HA MET A 29 7.824 -11.231 -0.029 1.00 1.00 H new ATOM 0 HB2 MET A 29 6.560 -8.599 -0.925 1.00 1.00 H new ATOM 0 HB3 MET A 29 6.725 -10.004 -1.959 1.00 1.00 H new ATOM 0 HG2 MET A 29 5.496 -11.355 -0.219 1.00 1.00 H new ATOM 0 HG3 MET A 29 5.238 -9.877 0.688 1.00 1.00 H new ATOM 0 HE1 MET A 29 2.930 -11.514 -2.866 1.00 1.00 H new ATOM 0 HE2 MET A 29 4.710 -11.491 -2.863 1.00 1.00 H new ATOM 0 HE3 MET A 29 3.829 -12.378 -1.596 1.00 1.00 H new ATOM 439 N ASN A 30 9.674 -10.522 -1.608 1.00 1.00 N ATOM 440 CA ASN A 30 10.930 -10.202 -2.368 1.00 1.00 C ATOM 441 C ASN A 30 11.910 -9.520 -1.388 1.00 1.00 C ATOM 442 O ASN A 30 12.425 -8.445 -1.628 1.00 1.00 O ATOM 443 CB ASN A 30 10.551 -9.269 -3.550 1.00 1.00 C ATOM 444 CG ASN A 30 11.792 -8.954 -4.398 1.00 1.00 C ATOM 445 OD1 ASN A 30 12.397 -9.828 -4.989 1.00 1.00 O ATOM 446 ND2 ASN A 30 12.204 -7.718 -4.480 1.00 1.00 N ATOM 0 H ASN A 30 9.313 -11.461 -1.775 1.00 1.00 H new ATOM 0 HA ASN A 30 11.409 -11.093 -2.775 1.00 1.00 H new ATOM 0 HB2 ASN A 30 9.790 -9.745 -4.169 1.00 1.00 H new ATOM 0 HB3 ASN A 30 10.118 -8.344 -3.168 1.00 1.00 H new ATOM 0 HD21 ASN A 30 13.028 -7.491 -5.037 1.00 1.00 H new ATOM 0 HD22 ASN A 30 11.702 -6.979 -3.987 1.00 1.00 H new ATOM 453 N SER A 31 12.111 -10.228 -0.303 1.00 1.00 N ATOM 454 CA SER A 31 13.009 -9.800 0.812 1.00 1.00 C ATOM 455 C SER A 31 12.900 -8.299 1.131 1.00 1.00 C ATOM 456 O SER A 31 13.856 -7.685 1.556 1.00 1.00 O ATOM 457 CB SER A 31 14.461 -10.161 0.427 1.00 1.00 C ATOM 458 OG SER A 31 14.432 -11.569 0.245 1.00 1.00 O ATOM 0 H SER A 31 11.665 -11.131 -0.140 1.00 1.00 H new ATOM 0 HA SER A 31 12.701 -10.323 1.717 1.00 1.00 H new ATOM 0 HB2 SER A 31 14.771 -9.648 -0.483 1.00 1.00 H new ATOM 0 HB3 SER A 31 15.164 -9.875 1.210 1.00 1.00 H new ATOM 0 HG SER A 31 15.325 -11.885 -0.006 1.00 1.00 H new ATOM 464 N LYS A 32 11.715 -7.770 0.919 1.00 1.00 N ATOM 465 CA LYS A 32 11.430 -6.325 1.179 1.00 1.00 C ATOM 466 C LYS A 32 10.099 -6.225 1.902 1.00 1.00 C ATOM 467 O LYS A 32 9.266 -7.095 1.751 1.00 1.00 O ATOM 468 CB LYS A 32 11.345 -5.544 -0.132 1.00 1.00 C ATOM 469 CG LYS A 32 12.757 -5.256 -0.657 1.00 1.00 C ATOM 470 CD LYS A 32 12.637 -4.452 -1.964 1.00 1.00 C ATOM 471 CE LYS A 32 14.026 -3.965 -2.394 1.00 1.00 C ATOM 472 NZ LYS A 32 14.551 -2.973 -1.409 1.00 1.00 N ATOM 0 H LYS A 32 10.915 -8.297 0.567 1.00 1.00 H new ATOM 0 HA LYS A 32 12.235 -5.903 1.781 1.00 1.00 H new ATOM 0 HB2 LYS A 32 10.782 -6.115 -0.870 1.00 1.00 H new ATOM 0 HB3 LYS A 32 10.808 -4.609 0.025 1.00 1.00 H new ATOM 0 HG2 LYS A 32 13.329 -4.695 0.082 1.00 1.00 H new ATOM 0 HG3 LYS A 32 13.293 -6.188 -0.834 1.00 1.00 H new ATOM 0 HD2 LYS A 32 12.199 -5.072 -2.746 1.00 1.00 H new ATOM 0 HD3 LYS A 32 11.970 -3.602 -1.821 1.00 1.00 H new ATOM 0 HE2 LYS A 32 14.709 -4.811 -2.469 1.00 1.00 H new ATOM 0 HE3 LYS A 32 13.970 -3.512 -3.384 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 14.629 -2.041 -1.863 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 13.901 -2.911 -0.599 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 15.489 -3.276 -1.078 1.00 1.00 H new ATOM 486 N CYS A 33 9.909 -5.177 2.664 1.00 1.00 N ATOM 487 CA CYS A 33 8.607 -5.071 3.382 1.00 1.00 C ATOM 488 C CYS A 33 7.453 -4.748 2.427 1.00 1.00 C ATOM 489 O CYS A 33 7.656 -4.338 1.299 1.00 1.00 O ATOM 490 CB CYS A 33 8.732 -3.995 4.459 1.00 1.00 C ATOM 491 SG CYS A 33 7.546 -4.109 5.815 1.00 1.00 S ATOM 0 H CYS A 33 10.573 -4.417 2.816 1.00 1.00 H new ATOM 0 HA CYS A 33 8.376 -6.034 3.838 1.00 1.00 H new ATOM 0 HB2 CYS A 33 9.738 -4.038 4.875 1.00 1.00 H new ATOM 0 HB3 CYS A 33 8.624 -3.019 3.986 1.00 1.00 H new ATOM 496 N ARG A 34 6.265 -4.956 2.924 1.00 1.00 N ATOM 497 CA ARG A 34 5.034 -4.694 2.152 1.00 1.00 C ATOM 498 C ARG A 34 3.988 -4.197 3.144 1.00 1.00 C ATOM 499 O ARG A 34 4.037 -4.519 4.315 1.00 1.00 O ATOM 500 CB ARG A 34 4.589 -5.991 1.513 1.00 1.00 C ATOM 501 CG ARG A 34 3.502 -5.716 0.507 1.00 1.00 C ATOM 502 CD ARG A 34 3.070 -7.031 -0.110 1.00 1.00 C ATOM 503 NE ARG A 34 2.088 -6.681 -1.166 1.00 1.00 N ATOM 504 CZ ARG A 34 0.876 -7.161 -1.140 1.00 1.00 C ATOM 505 NH1 ARG A 34 0.693 -8.436 -1.344 1.00 1.00 N ATOM 506 NH2 ARG A 34 -0.107 -6.344 -0.909 1.00 1.00 N ATOM 0 H ARG A 34 6.100 -5.309 3.867 1.00 1.00 H new ATOM 0 HA ARG A 34 5.187 -3.953 1.367 1.00 1.00 H new ATOM 0 HB2 ARG A 34 5.435 -6.476 1.025 1.00 1.00 H new ATOM 0 HB3 ARG A 34 4.225 -6.678 2.277 1.00 1.00 H new ATOM 0 HG2 ARG A 34 2.655 -5.228 0.989 1.00 1.00 H new ATOM 0 HG3 ARG A 34 3.864 -5.037 -0.265 1.00 1.00 H new ATOM 0 HD2 ARG A 34 3.923 -7.564 -0.531 1.00 1.00 H new ATOM 0 HD3 ARG A 34 2.623 -7.685 0.638 1.00 1.00 H new ATOM 0 HE ARG A 34 2.365 -6.056 -1.923 1.00 1.00 H new ATOM 0 HH11 ARG A 34 1.493 -9.044 -1.521 1.00 1.00 H new ATOM 0 HH12 ARG A 34 -0.250 -8.825 -1.326 1.00 1.00 H new ATOM 0 HH21 ARG A 34 0.079 -5.353 -0.753 1.00 1.00 H new ATOM 0 HH22 ARG A 34 -1.065 -6.693 -0.883 1.00 1.00 H new ATOM 520 N CYS A 35 3.080 -3.427 2.620 1.00 1.00 N ATOM 521 CA CYS A 35 1.973 -2.849 3.436 1.00 1.00 C ATOM 522 C CYS A 35 0.683 -2.933 2.620 1.00 1.00 C ATOM 523 O CYS A 35 0.737 -3.085 1.414 1.00 1.00 O ATOM 524 CB CYS A 35 2.297 -1.394 3.758 1.00 1.00 C ATOM 525 SG CYS A 35 1.294 -0.603 5.035 1.00 1.00 S ATOM 0 H CYS A 35 3.056 -3.166 1.634 1.00 1.00 H new ATOM 0 HA CYS A 35 1.854 -3.398 4.370 1.00 1.00 H new ATOM 0 HB2 CYS A 35 3.342 -1.338 4.063 1.00 1.00 H new ATOM 0 HB3 CYS A 35 2.200 -0.813 2.841 1.00 1.00 H new ATOM 530 N TYR A 36 -0.431 -2.833 3.282 1.00 1.00 N ATOM 531 CA TYR A 36 -1.734 -2.897 2.573 1.00 1.00 C ATOM 532 C TYR A 36 -2.461 -1.560 2.791 1.00 1.00 C ATOM 533 O TYR A 36 -2.105 -0.800 3.671 1.00 1.00 O ATOM 534 CB TYR A 36 -2.553 -4.043 3.156 1.00 1.00 C ATOM 535 CG TYR A 36 -1.803 -5.396 3.174 1.00 1.00 C ATOM 536 CD1 TYR A 36 -0.883 -5.763 2.207 1.00 1.00 C ATOM 537 CD2 TYR A 36 -2.073 -6.281 4.200 1.00 1.00 C ATOM 538 CE1 TYR A 36 -0.253 -6.986 2.274 1.00 1.00 C ATOM 539 CE2 TYR A 36 -1.445 -7.500 4.266 1.00 1.00 C ATOM 540 CZ TYR A 36 -0.531 -7.859 3.306 1.00 1.00 C ATOM 541 OH TYR A 36 0.088 -9.084 3.376 1.00 1.00 O ATOM 0 H TYR A 36 -0.495 -2.709 4.292 1.00 1.00 H new ATOM 0 HA TYR A 36 -1.593 -3.069 1.506 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -2.847 -3.787 4.174 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -3.470 -4.154 2.578 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -0.658 -5.087 1.396 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -2.789 -6.010 4.962 1.00 1.00 H new ATOM 0 HE1 TYR A 36 0.463 -7.263 1.514 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -1.670 -8.179 5.075 1.00 1.00 H new ATOM 0 HH TYR A 36 -0.228 -9.565 4.169 1.00 1.00 H new ATOM 551 N SER A 37 -3.455 -1.325 1.974 1.00 1.00 N ATOM 552 CA SER A 37 -4.259 -0.063 2.063 1.00 1.00 C ATOM 553 C SER A 37 -5.767 -0.371 2.175 1.00 1.00 C ATOM 554 O SER A 37 -6.132 -1.495 1.870 1.00 1.00 O ATOM 555 CB SER A 37 -3.956 0.763 0.801 1.00 1.00 C ATOM 556 OG SER A 37 -4.653 1.986 0.991 1.00 1.00 O ATOM 557 OXT SER A 37 -6.481 0.535 2.555 1.00 1.00 O ATOM 0 H SER A 37 -3.750 -1.964 1.236 1.00 1.00 H new ATOM 0 HA SER A 37 -3.988 0.497 2.958 1.00 1.00 H new ATOM 0 HB2 SER A 37 -2.885 0.932 0.686 1.00 1.00 H new ATOM 0 HB3 SER A 37 -4.296 0.250 -0.099 1.00 1.00 H new ATOM 0 HG SER A 37 -5.383 1.851 1.631 1.00 1.00 H new TER 563 SER A 37