USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=14 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 -168:sc= -0.108 (180deg=0) USER MOD Set 1.2: A 30 ASN : amide:sc= -0.206 K(o=-0.31,f=-3!) USER MOD Set 2.1: A 6 SER OG : rot 32:sc= 0.196 USER MOD Set 2.2: A 31 SER OG : rot -41:sc= 0.632 USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.481 (180deg=-0.481) USER MOD Single : A 3 THR OG1 : rot -57:sc= -0.353 USER MOD Single : A 4 ASN : amide:sc= -0.296 K(o=-0.3,f=1.1) USER MOD Single : A 8 SER OG : rot -56:sc= 0.705 USER MOD Single : A 10 SER OG : rot 180:sc= 0.505 USER MOD Single : A 11 SER OG : rot 180:sc= -0.144 USER MOD Single : A 12 GLN : amide:sc= -0.0579 K(o=-0.058,f=-3.8!) USER MOD Single : A 18 LYS NZ :NH3+ -153:sc= 0.35 (180deg=0.1) USER MOD Single : A 19 LYS NZ :NH3+ 171:sc= -0.121 (180deg=-0.242) USER MOD Single : A 23 THR OG1 : rot 82:sc= 1.56 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -140:sc= -0.353 (180deg=-2.52!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot -130:sc= -0.165 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 1.186 0.044 0.386 1.00 1.00 N HETATM 2 CA PCA A 1 1.651 -0.267 -0.964 1.00 1.00 C HETATM 3 CB PCA A 1 1.804 1.146 -1.556 1.00 1.00 C HETATM 4 CG PCA A 1 0.566 1.829 -0.927 1.00 1.00 C HETATM 5 CD PCA A 1 0.578 1.192 0.459 1.00 1.00 C HETATM 6 OE PCA A 1 0.092 1.691 1.453 1.00 1.00 O HETATM 7 C PCA A 1 2.885 -1.139 -0.828 1.00 1.00 C HETATM 8 O PCA A 1 2.830 -2.259 -0.365 1.00 1.00 O HETATM 0 H2 PCA A 1 0.338 0.643 0.332 1.00 1.00 H new HETATM 0 HA PCA A 1 1.021 -0.856 -1.631 1.00 1.00 H new HETATM 0 HB2 PCA A 1 2.739 1.623 -1.262 1.00 1.00 H new HETATM 0 HB3 PCA A 1 1.774 1.148 -2.646 1.00 1.00 H new HETATM 0 HG2 PCA A 1 0.666 2.914 -0.887 1.00 1.00 H new HETATM 0 HG3 PCA A 1 -0.351 1.613 -1.475 1.00 1.00 H new ATOM 15 N PHE A 2 3.954 -0.571 -1.254 1.00 1.00 N ATOM 16 CA PHE A 2 5.282 -1.209 -1.227 1.00 1.00 C ATOM 17 C PHE A 2 6.280 -0.355 -0.453 1.00 1.00 C ATOM 18 O PHE A 2 6.036 0.790 -0.153 1.00 1.00 O ATOM 19 CB PHE A 2 5.698 -1.378 -2.663 1.00 1.00 C ATOM 20 CG PHE A 2 5.630 -2.857 -3.049 1.00 1.00 C ATOM 21 CD1 PHE A 2 6.493 -3.774 -2.472 1.00 1.00 C ATOM 22 CD2 PHE A 2 4.702 -3.297 -3.975 1.00 1.00 C ATOM 23 CE1 PHE A 2 6.428 -5.107 -2.817 1.00 1.00 C ATOM 24 CE2 PHE A 2 4.637 -4.630 -4.319 1.00 1.00 C ATOM 25 CZ PHE A 2 5.500 -5.534 -3.741 1.00 1.00 C ATOM 0 H PHE A 2 3.963 0.371 -1.646 1.00 1.00 H new ATOM 0 HA PHE A 2 5.249 -2.172 -0.718 1.00 1.00 H new ATOM 0 HB2 PHE A 2 5.046 -0.793 -3.312 1.00 1.00 H new ATOM 0 HB3 PHE A 2 6.711 -1.001 -2.805 1.00 1.00 H new ATOM 0 HD1 PHE A 2 7.222 -3.442 -1.747 1.00 1.00 H new ATOM 0 HD2 PHE A 2 4.024 -2.591 -4.432 1.00 1.00 H new ATOM 0 HE1 PHE A 2 7.104 -5.816 -2.363 1.00 1.00 H new ATOM 0 HE2 PHE A 2 3.909 -4.966 -5.042 1.00 1.00 H new ATOM 0 HZ PHE A 2 5.449 -6.578 -4.012 1.00 1.00 H new ATOM 35 N THR A 3 7.383 -0.984 -0.164 1.00 1.00 N ATOM 36 CA THR A 3 8.493 -0.325 0.580 1.00 1.00 C ATOM 37 C THR A 3 9.794 -0.599 -0.168 1.00 1.00 C ATOM 38 O THR A 3 9.799 -1.307 -1.158 1.00 1.00 O ATOM 39 CB THR A 3 8.589 -0.905 2.007 1.00 1.00 C ATOM 40 OG1 THR A 3 8.945 -2.267 1.830 1.00 1.00 O ATOM 41 CG2 THR A 3 7.205 -0.955 2.697 1.00 1.00 C ATOM 0 H THR A 3 7.567 -1.954 -0.419 1.00 1.00 H new ATOM 0 HA THR A 3 8.310 0.747 0.650 1.00 1.00 H new ATOM 0 HB THR A 3 9.279 -0.302 2.597 1.00 1.00 H new ATOM 0 HG1 THR A 3 8.281 -2.707 1.260 1.00 1.00 H new ATOM 0 HG21 THR A 3 7.313 -1.369 3.700 1.00 1.00 H new ATOM 0 HG22 THR A 3 6.795 0.053 2.763 1.00 1.00 H new ATOM 0 HG23 THR A 3 6.531 -1.584 2.115 1.00 1.00 H new ATOM 49 N ASN A 4 10.860 -0.033 0.322 1.00 1.00 N ATOM 50 CA ASN A 4 12.190 -0.227 -0.318 1.00 1.00 C ATOM 51 C ASN A 4 13.195 -0.677 0.742 1.00 1.00 C ATOM 52 O ASN A 4 14.357 -0.323 0.692 1.00 1.00 O ATOM 53 CB ASN A 4 12.572 1.106 -0.951 1.00 1.00 C ATOM 54 CG ASN A 4 13.660 0.933 -2.024 1.00 1.00 C ATOM 55 OD1 ASN A 4 14.776 0.535 -1.758 1.00 1.00 O ATOM 56 ND2 ASN A 4 13.369 1.225 -3.262 1.00 1.00 N ATOM 0 H ASN A 4 10.866 0.563 1.149 1.00 1.00 H new ATOM 0 HA ASN A 4 12.174 -0.999 -1.087 1.00 1.00 H new ATOM 0 HB2 ASN A 4 11.689 1.563 -1.398 1.00 1.00 H new ATOM 0 HB3 ASN A 4 12.928 1.788 -0.178 1.00 1.00 H new ATOM 0 HD21 ASN A 4 14.075 1.118 -3.991 1.00 1.00 H new ATOM 0 HD22 ASN A 4 12.436 1.560 -3.501 1.00 1.00 H new ATOM 63 N VAL A 5 12.716 -1.450 1.686 1.00 1.00 N ATOM 64 CA VAL A 5 13.598 -1.946 2.765 1.00 1.00 C ATOM 65 C VAL A 5 13.573 -3.467 2.801 1.00 1.00 C ATOM 66 O VAL A 5 12.570 -4.081 2.492 1.00 1.00 O ATOM 67 CB VAL A 5 13.105 -1.393 4.089 1.00 1.00 C ATOM 68 CG1 VAL A 5 13.318 0.127 4.149 1.00 1.00 C ATOM 69 CG2 VAL A 5 11.612 -1.722 4.342 1.00 1.00 C ATOM 0 H VAL A 5 11.745 -1.755 1.748 1.00 1.00 H new ATOM 0 HA VAL A 5 14.622 -1.619 2.583 1.00 1.00 H new ATOM 0 HB VAL A 5 13.689 -1.875 4.873 1.00 1.00 H new ATOM 0 HG11 VAL A 5 12.959 0.507 5.105 1.00 1.00 H new ATOM 0 HG12 VAL A 5 14.380 0.350 4.046 1.00 1.00 H new ATOM 0 HG13 VAL A 5 12.767 0.604 3.339 1.00 1.00 H new ATOM 0 HG21 VAL A 5 11.305 -1.306 5.301 1.00 1.00 H new ATOM 0 HG22 VAL A 5 11.004 -1.289 3.547 1.00 1.00 H new ATOM 0 HG23 VAL A 5 11.475 -2.803 4.355 1.00 1.00 H new ATOM 79 N SER A 6 14.693 -4.017 3.180 1.00 1.00 N ATOM 80 CA SER A 6 14.808 -5.502 3.264 1.00 1.00 C ATOM 81 C SER A 6 13.994 -6.002 4.466 1.00 1.00 C ATOM 82 O SER A 6 13.813 -5.265 5.415 1.00 1.00 O ATOM 83 CB SER A 6 16.287 -5.881 3.425 1.00 1.00 C ATOM 84 OG SER A 6 16.286 -7.303 3.410 1.00 1.00 O ATOM 0 H SER A 6 15.536 -3.502 3.436 1.00 1.00 H new ATOM 0 HA SER A 6 14.419 -5.964 2.356 1.00 1.00 H new ATOM 0 HB2 SER A 6 16.893 -5.475 2.615 1.00 1.00 H new ATOM 0 HB3 SER A 6 16.699 -5.493 4.357 1.00 1.00 H new ATOM 0 HG SER A 6 15.563 -7.624 2.832 1.00 1.00 H new ATOM 90 N CYS A 7 13.531 -7.227 4.400 1.00 1.00 N ATOM 91 CA CYS A 7 12.736 -7.785 5.542 1.00 1.00 C ATOM 92 C CYS A 7 13.263 -9.148 5.966 1.00 1.00 C ATOM 93 O CYS A 7 13.990 -9.805 5.246 1.00 1.00 O ATOM 94 CB CYS A 7 11.267 -7.936 5.148 1.00 1.00 C ATOM 95 SG CYS A 7 10.864 -8.903 3.676 1.00 1.00 S ATOM 0 H CYS A 7 13.667 -7.861 3.613 1.00 1.00 H new ATOM 0 HA CYS A 7 12.831 -7.087 6.373 1.00 1.00 H new ATOM 0 HB2 CYS A 7 10.742 -8.383 5.992 1.00 1.00 H new ATOM 0 HB3 CYS A 7 10.856 -6.936 5.010 1.00 1.00 H new ATOM 100 N SER A 8 12.851 -9.509 7.152 1.00 1.00 N ATOM 101 CA SER A 8 13.239 -10.806 7.767 1.00 1.00 C ATOM 102 C SER A 8 11.953 -11.469 8.291 1.00 1.00 C ATOM 103 O SER A 8 12.003 -12.201 9.260 1.00 1.00 O ATOM 104 CB SER A 8 14.243 -10.515 8.906 1.00 1.00 C ATOM 105 OG SER A 8 14.679 -11.796 9.335 1.00 1.00 O ATOM 0 H SER A 8 12.241 -8.937 7.736 1.00 1.00 H new ATOM 0 HA SER A 8 13.718 -11.480 7.057 1.00 1.00 H new ATOM 0 HB2 SER A 8 15.078 -9.910 8.553 1.00 1.00 H new ATOM 0 HB3 SER A 8 13.771 -9.964 9.719 1.00 1.00 H new ATOM 0 HG SER A 8 13.903 -12.335 9.597 1.00 1.00 H new ATOM 111 N ALA A 9 10.863 -11.171 7.607 1.00 1.00 N ATOM 112 CA ALA A 9 9.469 -11.685 7.901 1.00 1.00 C ATOM 113 C ALA A 9 8.434 -10.557 7.974 1.00 1.00 C ATOM 114 O ALA A 9 8.758 -9.390 8.099 1.00 1.00 O ATOM 115 CB ALA A 9 9.365 -12.444 9.258 1.00 1.00 C ATOM 0 H ALA A 9 10.887 -10.548 6.800 1.00 1.00 H new ATOM 0 HA ALA A 9 9.264 -12.360 7.070 1.00 1.00 H new ATOM 0 HB1 ALA A 9 8.340 -12.785 9.406 1.00 1.00 H new ATOM 0 HB2 ALA A 9 10.036 -13.303 9.247 1.00 1.00 H new ATOM 0 HB3 ALA A 9 9.646 -11.775 10.071 1.00 1.00 H new ATOM 121 N SER A 10 7.201 -10.988 7.893 1.00 1.00 N ATOM 122 CA SER A 10 6.015 -10.081 7.938 1.00 1.00 C ATOM 123 C SER A 10 5.791 -9.477 9.325 1.00 1.00 C ATOM 124 O SER A 10 5.326 -8.359 9.450 1.00 1.00 O ATOM 125 CB SER A 10 4.770 -10.870 7.537 1.00 1.00 C ATOM 126 OG SER A 10 5.040 -11.316 6.218 1.00 1.00 O ATOM 0 H SER A 10 6.960 -11.974 7.793 1.00 1.00 H new ATOM 0 HA SER A 10 6.204 -9.260 7.246 1.00 1.00 H new ATOM 0 HB2 SER A 10 4.597 -11.709 8.212 1.00 1.00 H new ATOM 0 HB3 SER A 10 3.877 -10.246 7.570 1.00 1.00 H new ATOM 0 HG SER A 10 4.279 -11.838 5.887 1.00 1.00 H new ATOM 132 N SER A 11 6.117 -10.250 10.326 1.00 1.00 N ATOM 133 CA SER A 11 5.966 -9.825 11.729 1.00 1.00 C ATOM 134 C SER A 11 6.606 -8.472 12.021 1.00 1.00 C ATOM 135 O SER A 11 5.941 -7.555 12.462 1.00 1.00 O ATOM 136 CB SER A 11 6.562 -10.961 12.558 1.00 1.00 C ATOM 137 OG SER A 11 7.897 -11.122 12.092 1.00 1.00 O ATOM 0 H SER A 11 6.495 -11.191 10.214 1.00 1.00 H new ATOM 0 HA SER A 11 4.918 -9.659 11.979 1.00 1.00 H new ATOM 0 HB2 SER A 11 6.545 -10.720 13.621 1.00 1.00 H new ATOM 0 HB3 SER A 11 5.990 -11.880 12.431 1.00 1.00 H new ATOM 0 HG SER A 11 8.334 -11.842 12.593 1.00 1.00 H new ATOM 143 N GLN A 12 7.883 -8.394 11.759 1.00 1.00 N ATOM 144 CA GLN A 12 8.625 -7.126 11.998 1.00 1.00 C ATOM 145 C GLN A 12 8.220 -6.049 10.978 1.00 1.00 C ATOM 146 O GLN A 12 8.705 -4.937 11.050 1.00 1.00 O ATOM 147 CB GLN A 12 10.139 -7.407 11.906 1.00 1.00 C ATOM 148 CG GLN A 12 10.523 -7.950 10.512 1.00 1.00 C ATOM 149 CD GLN A 12 12.051 -7.924 10.352 1.00 1.00 C ATOM 150 OE1 GLN A 12 12.566 -7.794 9.260 1.00 1.00 O ATOM 151 NE2 GLN A 12 12.823 -8.047 11.398 1.00 1.00 N ATOM 0 H GLN A 12 8.446 -9.159 11.388 1.00 1.00 H new ATOM 0 HA GLN A 12 8.378 -6.751 12.991 1.00 1.00 H new ATOM 0 HB2 GLN A 12 10.694 -6.491 12.108 1.00 1.00 H new ATOM 0 HB3 GLN A 12 10.425 -8.128 12.671 1.00 1.00 H new ATOM 0 HG2 GLN A 12 10.152 -8.968 10.392 1.00 1.00 H new ATOM 0 HG3 GLN A 12 10.055 -7.347 9.734 1.00 1.00 H new ATOM 0 HE21 GLN A 12 12.412 -8.157 12.325 1.00 1.00 H new ATOM 0 HE22 GLN A 12 13.837 -8.033 11.288 1.00 1.00 H new ATOM 160 N CYS A 13 7.345 -6.409 10.067 1.00 1.00 N ATOM 161 CA CYS A 13 6.880 -5.450 9.027 1.00 1.00 C ATOM 162 C CYS A 13 5.564 -4.774 9.390 1.00 1.00 C ATOM 163 O CYS A 13 5.308 -3.703 8.884 1.00 1.00 O ATOM 164 CB CYS A 13 6.739 -6.196 7.695 1.00 1.00 C ATOM 165 SG CYS A 13 8.140 -5.969 6.580 1.00 1.00 S ATOM 0 H CYS A 13 6.932 -7.339 10.004 1.00 1.00 H new ATOM 0 HA CYS A 13 7.623 -4.657 8.949 1.00 1.00 H new ATOM 0 HB2 CYS A 13 6.616 -7.260 7.897 1.00 1.00 H new ATOM 0 HB3 CYS A 13 5.831 -5.859 7.195 1.00 1.00 H new ATOM 170 N TRP A 14 4.749 -5.373 10.225 1.00 1.00 N ATOM 171 CA TRP A 14 3.469 -4.716 10.588 1.00 1.00 C ATOM 172 C TRP A 14 3.721 -3.272 11.116 1.00 1.00 C ATOM 173 O TRP A 14 3.115 -2.345 10.610 1.00 1.00 O ATOM 174 CB TRP A 14 2.775 -5.575 11.654 1.00 1.00 C ATOM 175 CG TRP A 14 2.486 -7.001 11.168 1.00 1.00 C ATOM 176 CD1 TRP A 14 2.026 -7.332 9.933 1.00 1.00 C ATOM 177 CD2 TRP A 14 2.637 -8.127 11.900 1.00 1.00 C ATOM 178 NE1 TRP A 14 1.923 -8.644 9.987 1.00 1.00 N ATOM 179 CE2 TRP A 14 2.265 -9.224 11.126 1.00 1.00 C ATOM 180 CE3 TRP A 14 3.068 -8.322 13.214 1.00 1.00 C ATOM 181 CZ2 TRP A 14 2.324 -10.509 11.659 1.00 1.00 C ATOM 182 CZ3 TRP A 14 3.125 -9.607 13.746 1.00 1.00 C ATOM 183 CH2 TRP A 14 2.752 -10.702 12.968 1.00 1.00 C ATOM 0 H TRP A 14 4.918 -6.279 10.663 1.00 1.00 H new ATOM 0 HA TRP A 14 2.831 -4.632 9.708 1.00 1.00 H new ATOM 0 HB2 TRP A 14 3.402 -5.619 12.544 1.00 1.00 H new ATOM 0 HB3 TRP A 14 1.839 -5.098 11.946 1.00 1.00 H new ATOM 0 HD1 TRP A 14 1.799 -6.676 9.105 1.00 1.00 H new ATOM 0 HE1 TRP A 14 1.595 -9.187 9.188 1.00 1.00 H new ATOM 0 HE3 TRP A 14 3.357 -7.475 13.818 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 2.037 -11.357 11.055 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 3.458 -9.756 14.762 1.00 1.00 H new ATOM 0 HH2 TRP A 14 2.795 -11.699 13.381 1.00 1.00 H new ATOM 194 N PRO A 15 4.593 -3.093 12.094 1.00 1.00 N ATOM 195 CA PRO A 15 5.026 -1.742 12.559 1.00 1.00 C ATOM 196 C PRO A 15 5.618 -0.867 11.443 1.00 1.00 C ATOM 197 O PRO A 15 5.399 0.319 11.436 1.00 1.00 O ATOM 198 CB PRO A 15 6.025 -2.030 13.689 1.00 1.00 C ATOM 199 CG PRO A 15 6.573 -3.421 13.305 1.00 1.00 C ATOM 200 CD PRO A 15 5.297 -4.151 12.884 1.00 1.00 C ATOM 0 HA PRO A 15 4.179 -1.148 12.902 1.00 1.00 H new ATOM 0 HB2 PRO A 15 6.815 -1.281 13.733 1.00 1.00 H new ATOM 0 HB3 PRO A 15 5.541 -2.040 14.666 1.00 1.00 H new ATOM 0 HG2 PRO A 15 7.299 -3.365 12.494 1.00 1.00 H new ATOM 0 HG3 PRO A 15 7.068 -3.912 14.143 1.00 1.00 H new ATOM 0 HD2 PRO A 15 5.510 -5.036 12.285 1.00 1.00 H new ATOM 0 HD3 PRO A 15 4.711 -4.480 13.742 1.00 1.00 H new ATOM 208 N VAL A 16 6.353 -1.475 10.540 1.00 1.00 N ATOM 209 CA VAL A 16 6.966 -0.691 9.416 1.00 1.00 C ATOM 210 C VAL A 16 5.809 -0.083 8.609 1.00 1.00 C ATOM 211 O VAL A 16 5.741 1.105 8.425 1.00 1.00 O ATOM 212 CB VAL A 16 7.829 -1.657 8.551 1.00 1.00 C ATOM 213 CG1 VAL A 16 8.421 -0.914 7.337 1.00 1.00 C ATOM 214 CG2 VAL A 16 8.995 -2.186 9.411 1.00 1.00 C ATOM 0 H VAL A 16 6.555 -2.475 10.532 1.00 1.00 H new ATOM 0 HA VAL A 16 7.616 0.108 9.771 1.00 1.00 H new ATOM 0 HB VAL A 16 7.198 -2.474 8.201 1.00 1.00 H new ATOM 0 HG11 VAL A 16 9.021 -1.605 6.745 1.00 1.00 H new ATOM 0 HG12 VAL A 16 7.612 -0.517 6.723 1.00 1.00 H new ATOM 0 HG13 VAL A 16 9.049 -0.093 7.684 1.00 1.00 H new ATOM 0 HG21 VAL A 16 9.607 -2.864 8.816 1.00 1.00 H new ATOM 0 HG22 VAL A 16 9.605 -1.349 9.751 1.00 1.00 H new ATOM 0 HG23 VAL A 16 8.597 -2.719 10.275 1.00 1.00 H new ATOM 224 N CYS A 17 4.943 -0.950 8.159 1.00 1.00 N ATOM 225 CA CYS A 17 3.733 -0.576 7.359 1.00 1.00 C ATOM 226 C CYS A 17 2.965 0.503 8.091 1.00 1.00 C ATOM 227 O CYS A 17 2.511 1.465 7.512 1.00 1.00 O ATOM 228 CB CYS A 17 2.890 -1.832 7.205 1.00 1.00 C ATOM 229 SG CYS A 17 1.306 -1.847 6.326 1.00 1.00 S ATOM 0 H CYS A 17 5.028 -1.953 8.321 1.00 1.00 H new ATOM 0 HA CYS A 17 4.005 -0.188 6.378 1.00 1.00 H new ATOM 0 HB2 CYS A 17 3.523 -2.573 6.717 1.00 1.00 H new ATOM 0 HB3 CYS A 17 2.690 -2.197 8.212 1.00 1.00 H new ATOM 234 N LYS A 18 2.848 0.279 9.368 1.00 1.00 N ATOM 235 CA LYS A 18 2.127 1.236 10.245 1.00 1.00 C ATOM 236 C LYS A 18 2.802 2.608 10.288 1.00 1.00 C ATOM 237 O LYS A 18 2.139 3.628 10.304 1.00 1.00 O ATOM 238 CB LYS A 18 2.052 0.573 11.613 1.00 1.00 C ATOM 239 CG LYS A 18 1.234 1.392 12.620 1.00 1.00 C ATOM 240 CD LYS A 18 -0.222 1.457 12.148 1.00 1.00 C ATOM 241 CE LYS A 18 -1.030 2.233 13.170 1.00 1.00 C ATOM 242 NZ LYS A 18 -2.450 2.334 12.727 1.00 1.00 N ATOM 0 H LYS A 18 3.227 -0.538 9.847 1.00 1.00 H new ATOM 0 HA LYS A 18 1.128 1.445 9.862 1.00 1.00 H new ATOM 0 HB2 LYS A 18 1.608 -0.417 11.509 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.061 0.431 12.000 1.00 1.00 H new ATOM 0 HG2 LYS A 18 1.289 0.936 13.608 1.00 1.00 H new ATOM 0 HG3 LYS A 18 1.646 2.397 12.710 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -0.282 1.940 11.173 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -0.627 0.452 12.031 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -0.977 1.738 14.140 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -0.609 3.230 13.298 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -2.880 3.191 13.131 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -2.487 2.385 11.689 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -2.975 1.497 13.052 1.00 1.00 H new ATOM 256 N LYS A 19 4.104 2.595 10.306 1.00 1.00 N ATOM 257 CA LYS A 19 4.883 3.865 10.346 1.00 1.00 C ATOM 258 C LYS A 19 4.766 4.602 8.998 1.00 1.00 C ATOM 259 O LYS A 19 4.551 5.798 8.951 1.00 1.00 O ATOM 260 CB LYS A 19 6.348 3.504 10.657 1.00 1.00 C ATOM 261 CG LYS A 19 7.234 4.774 10.694 1.00 1.00 C ATOM 262 CD LYS A 19 8.703 4.408 11.040 1.00 1.00 C ATOM 263 CE LYS A 19 9.315 3.440 9.999 1.00 1.00 C ATOM 264 NZ LYS A 19 9.235 4.021 8.628 1.00 1.00 N ATOM 0 H LYS A 19 4.671 1.747 10.295 1.00 1.00 H new ATOM 0 HA LYS A 19 4.496 4.533 11.115 1.00 1.00 H new ATOM 0 HB2 LYS A 19 6.404 2.988 11.616 1.00 1.00 H new ATOM 0 HB3 LYS A 19 6.725 2.814 9.902 1.00 1.00 H new ATOM 0 HG2 LYS A 19 7.197 5.277 9.728 1.00 1.00 H new ATOM 0 HG3 LYS A 19 6.844 5.474 11.433 1.00 1.00 H new ATOM 0 HD2 LYS A 19 9.303 5.317 11.087 1.00 1.00 H new ATOM 0 HD3 LYS A 19 8.740 3.950 12.028 1.00 1.00 H new ATOM 0 HE2 LYS A 19 10.355 3.236 10.253 1.00 1.00 H new ATOM 0 HE3 LYS A 19 8.787 2.487 10.027 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 9.783 3.432 7.969 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 8.242 4.052 8.321 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 9.625 4.985 8.636 1.00 1.00 H new ATOM 278 N LEU A 20 4.914 3.840 7.945 1.00 1.00 N ATOM 279 CA LEU A 20 4.851 4.337 6.556 1.00 1.00 C ATOM 280 C LEU A 20 3.501 4.782 5.985 1.00 1.00 C ATOM 281 O LEU A 20 3.375 5.889 5.498 1.00 1.00 O ATOM 282 CB LEU A 20 5.423 3.227 5.690 1.00 1.00 C ATOM 283 CG LEU A 20 6.890 2.877 6.053 1.00 1.00 C ATOM 284 CD1 LEU A 20 7.297 1.660 5.206 1.00 1.00 C ATOM 285 CD2 LEU A 20 7.826 4.058 5.728 1.00 1.00 C ATOM 0 H LEU A 20 5.085 2.837 8.008 1.00 1.00 H new ATOM 0 HA LEU A 20 5.409 5.274 6.558 1.00 1.00 H new ATOM 0 HB2 LEU A 20 4.805 2.335 5.795 1.00 1.00 H new ATOM 0 HB3 LEU A 20 5.374 3.527 4.643 1.00 1.00 H new ATOM 0 HG LEU A 20 6.969 2.663 7.119 1.00 1.00 H new ATOM 0 HD11 LEU A 20 8.326 1.385 5.436 1.00 1.00 H new ATOM 0 HD12 LEU A 20 6.638 0.822 5.433 1.00 1.00 H new ATOM 0 HD13 LEU A 20 7.215 1.909 4.148 1.00 1.00 H new ATOM 0 HD21 LEU A 20 8.850 3.793 5.990 1.00 1.00 H new ATOM 0 HD22 LEU A 20 7.770 4.284 4.663 1.00 1.00 H new ATOM 0 HD23 LEU A 20 7.520 4.933 6.301 1.00 1.00 H new ATOM 297 N PHE A 21 2.532 3.908 6.063 1.00 1.00 N ATOM 298 CA PHE A 21 1.180 4.163 5.547 1.00 1.00 C ATOM 299 C PHE A 21 0.171 4.453 6.655 1.00 1.00 C ATOM 300 O PHE A 21 -0.626 5.358 6.544 1.00 1.00 O ATOM 301 CB PHE A 21 0.905 2.903 4.760 1.00 1.00 C ATOM 302 CG PHE A 21 2.023 2.737 3.699 1.00 1.00 C ATOM 303 CD1 PHE A 21 2.000 3.499 2.546 1.00 1.00 C ATOM 304 CD2 PHE A 21 3.066 1.855 3.899 1.00 1.00 C ATOM 305 CE1 PHE A 21 3.002 3.376 1.609 1.00 1.00 C ATOM 306 CE2 PHE A 21 4.069 1.732 2.964 1.00 1.00 C ATOM 307 CZ PHE A 21 4.038 2.494 1.820 1.00 1.00 C ATOM 0 H PHE A 21 2.643 2.987 6.487 1.00 1.00 H new ATOM 0 HA PHE A 21 1.095 5.062 4.936 1.00 1.00 H new ATOM 0 HB2 PHE A 21 0.880 2.039 5.424 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -0.071 2.962 4.277 1.00 1.00 H new ATOM 0 HD1 PHE A 21 1.191 4.195 2.379 1.00 1.00 H new ATOM 0 HD2 PHE A 21 3.095 1.256 4.797 1.00 1.00 H new ATOM 0 HE1 PHE A 21 2.975 3.972 0.708 1.00 1.00 H new ATOM 0 HE2 PHE A 21 4.879 1.038 3.129 1.00 1.00 H new ATOM 0 HZ PHE A 21 4.826 2.401 1.087 1.00 1.00 H new ATOM 317 N GLY A 22 0.262 3.663 7.687 1.00 1.00 N ATOM 318 CA GLY A 22 -0.638 3.794 8.864 1.00 1.00 C ATOM 319 C GLY A 22 -1.436 2.500 9.007 1.00 1.00 C ATOM 320 O GLY A 22 -2.494 2.495 9.606 1.00 1.00 O ATOM 0 H GLY A 22 0.945 2.909 7.764 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -0.057 3.983 9.767 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -1.311 4.642 8.735 1.00 1.00 H new ATOM 324 N THR A 23 -0.897 1.443 8.450 1.00 1.00 N ATOM 325 CA THR A 23 -1.558 0.110 8.509 1.00 1.00 C ATOM 326 C THR A 23 -0.651 -0.888 9.226 1.00 1.00 C ATOM 327 O THR A 23 0.542 -0.834 9.075 1.00 1.00 O ATOM 328 CB THR A 23 -1.849 -0.340 7.061 1.00 1.00 C ATOM 329 OG1 THR A 23 -1.009 0.372 6.165 1.00 1.00 O ATOM 330 CG2 THR A 23 -3.288 -0.008 6.635 1.00 1.00 C ATOM 0 H THR A 23 -0.009 1.453 7.948 1.00 1.00 H new ATOM 0 HA THR A 23 -2.492 0.165 9.068 1.00 1.00 H new ATOM 0 HB THR A 23 -1.682 -1.417 7.029 1.00 1.00 H new ATOM 0 HG1 THR A 23 -0.128 -0.056 6.133 1.00 1.00 H new ATOM 0 HG21 THR A 23 -3.450 -0.342 5.610 1.00 1.00 H new ATOM 0 HG22 THR A 23 -3.990 -0.515 7.297 1.00 1.00 H new ATOM 0 HG23 THR A 23 -3.446 1.069 6.695 1.00 1.00 H new ATOM 338 N TYR A 24 -1.240 -1.789 9.972 1.00 1.00 N ATOM 339 CA TYR A 24 -0.423 -2.808 10.713 1.00 1.00 C ATOM 340 C TYR A 24 -0.532 -4.157 9.978 1.00 1.00 C ATOM 341 O TYR A 24 -0.216 -5.200 10.514 1.00 1.00 O ATOM 342 CB TYR A 24 -0.982 -2.916 12.159 1.00 1.00 C ATOM 343 CG TYR A 24 0.163 -3.106 13.159 1.00 1.00 C ATOM 344 CD1 TYR A 24 0.929 -2.022 13.517 1.00 1.00 C ATOM 345 CD2 TYR A 24 0.465 -4.340 13.701 1.00 1.00 C ATOM 346 CE1 TYR A 24 1.979 -2.148 14.396 1.00 1.00 C ATOM 347 CE2 TYR A 24 1.516 -4.473 14.585 1.00 1.00 C ATOM 348 CZ TYR A 24 2.281 -3.375 14.936 1.00 1.00 C ATOM 349 OH TYR A 24 3.335 -3.514 15.818 1.00 1.00 O ATOM 0 H TYR A 24 -2.249 -1.866 10.102 1.00 1.00 H new ATOM 0 HA TYR A 24 0.627 -2.520 10.756 1.00 1.00 H new ATOM 0 HB2 TYR A 24 -1.545 -2.016 12.407 1.00 1.00 H new ATOM 0 HB3 TYR A 24 -1.676 -3.754 12.226 1.00 1.00 H new ATOM 0 HD1 TYR A 24 0.702 -1.052 13.100 1.00 1.00 H new ATOM 0 HD2 TYR A 24 -0.124 -5.204 13.432 1.00 1.00 H new ATOM 0 HE1 TYR A 24 2.567 -1.282 14.662 1.00 1.00 H new ATOM 0 HE2 TYR A 24 1.743 -5.441 15.006 1.00 1.00 H new ATOM 0 HH TYR A 24 3.404 -4.450 16.101 1.00 1.00 H new ATOM 359 N ARG A 25 -0.984 -4.070 8.752 1.00 1.00 N ATOM 360 CA ARG A 25 -1.182 -5.200 7.847 1.00 1.00 C ATOM 361 C ARG A 25 -0.210 -5.147 6.650 1.00 1.00 C ATOM 362 O ARG A 25 -0.610 -4.992 5.511 1.00 1.00 O ATOM 363 CB ARG A 25 -2.651 -5.089 7.485 1.00 1.00 C ATOM 364 CG ARG A 25 -3.087 -3.700 6.924 1.00 1.00 C ATOM 365 CD ARG A 25 -4.616 -3.675 6.743 1.00 1.00 C ATOM 366 NE ARG A 25 -5.030 -4.728 5.765 1.00 1.00 N ATOM 367 CZ ARG A 25 -5.776 -4.409 4.741 1.00 1.00 C ATOM 368 NH1 ARG A 25 -6.911 -3.799 4.951 1.00 1.00 N ATOM 369 NH2 ARG A 25 -5.368 -4.710 3.543 1.00 1.00 N ATOM 0 H ARG A 25 -1.238 -3.177 8.329 1.00 1.00 H new ATOM 0 HA ARG A 25 -0.958 -6.173 8.284 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -2.886 -5.854 6.745 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -3.246 -5.310 8.371 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -2.778 -2.908 7.606 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -2.594 -3.510 5.970 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -5.107 -3.843 7.701 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -4.933 -2.694 6.390 1.00 1.00 H new ATOM 0 HE ARG A 25 -4.730 -5.694 5.897 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -7.203 -3.579 5.903 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -7.506 -3.543 4.163 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -4.477 -5.189 3.413 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -5.939 -4.467 2.734 1.00 1.00 H new ATOM 383 N GLY A 26 1.048 -5.286 6.965 1.00 1.00 N ATOM 384 CA GLY A 26 2.130 -5.268 5.956 1.00 1.00 C ATOM 385 C GLY A 26 2.820 -6.621 6.061 1.00 1.00 C ATOM 386 O GLY A 26 2.775 -7.281 7.082 1.00 1.00 O ATOM 0 H GLY A 26 1.377 -5.416 7.922 1.00 1.00 H new ATOM 0 HA2 GLY A 26 1.728 -5.111 4.955 1.00 1.00 H new ATOM 0 HA3 GLY A 26 2.831 -4.456 6.149 1.00 1.00 H new ATOM 390 N LYS A 27 3.446 -6.989 4.983 1.00 1.00 N ATOM 391 CA LYS A 27 4.163 -8.302 4.935 1.00 1.00 C ATOM 392 C LYS A 27 5.534 -8.248 4.274 1.00 1.00 C ATOM 393 O LYS A 27 5.963 -7.227 3.780 1.00 1.00 O ATOM 394 CB LYS A 27 3.263 -9.350 4.195 1.00 1.00 C ATOM 395 CG LYS A 27 2.102 -9.802 5.127 1.00 1.00 C ATOM 396 CD LYS A 27 0.872 -8.886 4.995 1.00 1.00 C ATOM 397 CE LYS A 27 -0.034 -9.034 6.221 1.00 1.00 C ATOM 398 NZ LYS A 27 -1.184 -8.094 6.109 1.00 1.00 N ATOM 0 H LYS A 27 3.496 -6.439 4.126 1.00 1.00 H new ATOM 0 HA LYS A 27 4.344 -8.591 5.970 1.00 1.00 H new ATOM 0 HB2 LYS A 27 2.859 -8.915 3.281 1.00 1.00 H new ATOM 0 HB3 LYS A 27 3.861 -10.212 3.900 1.00 1.00 H new ATOM 0 HG2 LYS A 27 1.820 -10.827 4.885 1.00 1.00 H new ATOM 0 HG3 LYS A 27 2.446 -9.802 6.161 1.00 1.00 H new ATOM 0 HD2 LYS A 27 1.192 -7.849 4.893 1.00 1.00 H new ATOM 0 HD3 LYS A 27 0.317 -9.139 4.091 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -0.396 -10.059 6.297 1.00 1.00 H new ATOM 0 HE3 LYS A 27 0.531 -8.827 7.130 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -1.384 -7.678 7.041 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -0.950 -7.338 5.435 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -2.022 -8.610 5.773 1.00 1.00 H new ATOM 412 N CYS A 28 6.171 -9.389 4.302 1.00 1.00 N ATOM 413 CA CYS A 28 7.526 -9.574 3.722 1.00 1.00 C ATOM 414 C CYS A 28 7.537 -10.518 2.519 1.00 1.00 C ATOM 415 O CYS A 28 7.247 -11.694 2.647 1.00 1.00 O ATOM 416 CB CYS A 28 8.392 -10.107 4.831 1.00 1.00 C ATOM 417 SG CYS A 28 10.088 -10.601 4.439 1.00 1.00 S ATOM 0 H CYS A 28 5.786 -10.234 4.723 1.00 1.00 H new ATOM 0 HA CYS A 28 7.896 -8.623 3.339 1.00 1.00 H new ATOM 0 HB2 CYS A 28 8.440 -9.346 5.610 1.00 1.00 H new ATOM 0 HB3 CYS A 28 7.886 -10.971 5.261 1.00 1.00 H new ATOM 422 N MET A 29 7.872 -9.958 1.386 1.00 1.00 N ATOM 423 CA MET A 29 7.935 -10.746 0.119 1.00 1.00 C ATOM 424 C MET A 29 9.233 -10.326 -0.558 1.00 1.00 C ATOM 425 O MET A 29 9.643 -9.190 -0.445 1.00 1.00 O ATOM 426 CB MET A 29 6.702 -10.429 -0.754 1.00 1.00 C ATOM 427 CG MET A 29 6.683 -8.988 -1.276 1.00 1.00 C ATOM 428 SD MET A 29 7.888 -8.485 -2.530 1.00 1.00 S ATOM 429 CE MET A 29 7.029 -9.135 -3.989 1.00 1.00 C ATOM 0 H MET A 29 8.109 -8.971 1.284 1.00 1.00 H new ATOM 0 HA MET A 29 7.923 -11.822 0.291 1.00 1.00 H new ATOM 0 HB2 MET A 29 6.679 -11.115 -1.601 1.00 1.00 H new ATOM 0 HB3 MET A 29 5.798 -10.609 -0.173 1.00 1.00 H new ATOM 0 HG2 MET A 29 5.689 -8.800 -1.682 1.00 1.00 H new ATOM 0 HG3 MET A 29 6.807 -8.327 -0.418 1.00 1.00 H new ATOM 0 HE1 MET A 29 7.703 -9.118 -4.846 1.00 1.00 H new ATOM 0 HE2 MET A 29 6.711 -10.160 -3.798 1.00 1.00 H new ATOM 0 HE3 MET A 29 6.156 -8.518 -4.202 1.00 1.00 H new ATOM 439 N ASN A 30 9.810 -11.258 -1.265 1.00 1.00 N ATOM 440 CA ASN A 30 11.105 -11.051 -2.004 1.00 1.00 C ATOM 441 C ASN A 30 12.052 -10.243 -1.094 1.00 1.00 C ATOM 442 O ASN A 30 12.600 -9.226 -1.470 1.00 1.00 O ATOM 443 CB ASN A 30 10.813 -10.288 -3.321 1.00 1.00 C ATOM 444 CG ASN A 30 9.932 -11.157 -4.231 1.00 1.00 C ATOM 445 OD1 ASN A 30 8.850 -11.571 -3.867 1.00 1.00 O ATOM 446 ND2 ASN A 30 10.362 -11.455 -5.425 1.00 1.00 N ATOM 0 H ASN A 30 9.425 -12.197 -1.369 1.00 1.00 H new ATOM 0 HA ASN A 30 11.575 -12.002 -2.254 1.00 1.00 H new ATOM 0 HB2 ASN A 30 10.311 -9.345 -3.104 1.00 1.00 H new ATOM 0 HB3 ASN A 30 11.747 -10.043 -3.827 1.00 1.00 H new ATOM 0 HD21 ASN A 30 9.791 -12.031 -6.044 1.00 1.00 H new ATOM 0 HD22 ASN A 30 11.269 -11.112 -5.741 1.00 1.00 H new ATOM 453 N SER A 31 12.187 -10.783 0.090 1.00 1.00 N ATOM 454 CA SER A 31 13.037 -10.217 1.189 1.00 1.00 C ATOM 455 C SER A 31 12.927 -8.677 1.281 1.00 1.00 C ATOM 456 O SER A 31 13.875 -7.995 1.612 1.00 1.00 O ATOM 457 CB SER A 31 14.501 -10.656 0.925 1.00 1.00 C ATOM 458 OG SER A 31 15.239 -10.244 2.070 1.00 1.00 O ATOM 0 H SER A 31 11.713 -11.646 0.356 1.00 1.00 H new ATOM 0 HA SER A 31 12.689 -10.599 2.149 1.00 1.00 H new ATOM 0 HB2 SER A 31 14.567 -11.735 0.784 1.00 1.00 H new ATOM 0 HB3 SER A 31 14.892 -10.192 0.019 1.00 1.00 H new ATOM 0 HG SER A 31 14.940 -9.354 2.349 1.00 1.00 H new ATOM 464 N LYS A 32 11.743 -8.198 0.983 1.00 1.00 N ATOM 465 CA LYS A 32 11.442 -6.727 1.018 1.00 1.00 C ATOM 466 C LYS A 32 10.092 -6.534 1.704 1.00 1.00 C ATOM 467 O LYS A 32 9.199 -7.336 1.507 1.00 1.00 O ATOM 468 CB LYS A 32 11.379 -6.170 -0.409 1.00 1.00 C ATOM 469 CG LYS A 32 12.808 -6.077 -0.999 1.00 1.00 C ATOM 470 CD LYS A 32 12.767 -5.557 -2.456 1.00 1.00 C ATOM 471 CE LYS A 32 12.070 -6.571 -3.390 1.00 1.00 C ATOM 472 NZ LYS A 32 12.074 -6.057 -4.789 1.00 1.00 N ATOM 0 H LYS A 32 10.951 -8.779 0.710 1.00 1.00 H new ATOM 0 HA LYS A 32 12.224 -6.199 1.563 1.00 1.00 H new ATOM 0 HB2 LYS A 32 10.759 -6.813 -1.033 1.00 1.00 H new ATOM 0 HB3 LYS A 32 10.913 -5.185 -0.404 1.00 1.00 H new ATOM 0 HG2 LYS A 32 13.416 -5.411 -0.387 1.00 1.00 H new ATOM 0 HG3 LYS A 32 13.283 -7.058 -0.971 1.00 1.00 H new ATOM 0 HD2 LYS A 32 12.239 -4.604 -2.490 1.00 1.00 H new ATOM 0 HD3 LYS A 32 13.782 -5.372 -2.808 1.00 1.00 H new ATOM 0 HE2 LYS A 32 12.582 -7.532 -3.345 1.00 1.00 H new ATOM 0 HE3 LYS A 32 11.046 -6.740 -3.058 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 11.604 -6.744 -5.413 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 11.566 -5.150 -4.827 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 13.055 -5.918 -5.105 1.00 1.00 H new ATOM 486 N CYS A 33 9.957 -5.491 2.489 1.00 1.00 N ATOM 487 CA CYS A 33 8.645 -5.284 3.175 1.00 1.00 C ATOM 488 C CYS A 33 7.543 -4.834 2.205 1.00 1.00 C ATOM 489 O CYS A 33 7.814 -4.446 1.083 1.00 1.00 O ATOM 490 CB CYS A 33 8.845 -4.253 4.284 1.00 1.00 C ATOM 491 SG CYS A 33 7.634 -4.263 5.622 1.00 1.00 S ATOM 0 H CYS A 33 10.676 -4.793 2.680 1.00 1.00 H new ATOM 0 HA CYS A 33 8.312 -6.234 3.592 1.00 1.00 H new ATOM 0 HB2 CYS A 33 9.833 -4.406 4.717 1.00 1.00 H new ATOM 0 HB3 CYS A 33 8.845 -3.261 3.832 1.00 1.00 H new ATOM 496 N ARG A 34 6.323 -4.909 2.668 1.00 1.00 N ATOM 497 CA ARG A 34 5.154 -4.502 1.862 1.00 1.00 C ATOM 498 C ARG A 34 4.087 -4.040 2.852 1.00 1.00 C ATOM 499 O ARG A 34 4.066 -4.473 3.988 1.00 1.00 O ATOM 500 CB ARG A 34 4.713 -5.712 1.077 1.00 1.00 C ATOM 501 CG ARG A 34 3.705 -5.326 0.011 1.00 1.00 C ATOM 502 CD ARG A 34 3.596 -6.479 -1.010 1.00 1.00 C ATOM 503 NE ARG A 34 3.164 -7.734 -0.315 1.00 1.00 N ATOM 504 CZ ARG A 34 2.185 -8.465 -0.782 1.00 1.00 C ATOM 505 NH1 ARG A 34 1.102 -7.896 -1.238 1.00 1.00 N ATOM 506 NH2 ARG A 34 2.328 -9.761 -0.775 1.00 1.00 N ATOM 0 H ARG A 34 6.091 -5.247 3.602 1.00 1.00 H new ATOM 0 HA ARG A 34 5.362 -3.694 1.160 1.00 1.00 H new ATOM 0 HB2 ARG A 34 5.578 -6.184 0.612 1.00 1.00 H new ATOM 0 HB3 ARG A 34 4.273 -6.447 1.751 1.00 1.00 H new ATOM 0 HG2 ARG A 34 2.733 -5.129 0.464 1.00 1.00 H new ATOM 0 HG3 ARG A 34 4.016 -4.408 -0.488 1.00 1.00 H new ATOM 0 HD2 ARG A 34 2.880 -6.220 -1.790 1.00 1.00 H new ATOM 0 HD3 ARG A 34 4.557 -6.636 -1.499 1.00 1.00 H new ATOM 0 HE ARG A 34 3.642 -8.024 0.538 1.00 1.00 H new ATOM 0 HH11 ARG A 34 1.018 -6.879 -1.231 1.00 1.00 H new ATOM 0 HH12 ARG A 34 0.340 -8.468 -1.602 1.00 1.00 H new ATOM 0 HH21 ARG A 34 3.185 -10.178 -0.412 1.00 1.00 H new ATOM 0 HH22 ARG A 34 1.582 -10.358 -1.132 1.00 1.00 H new ATOM 520 N CYS A 35 3.240 -3.175 2.371 1.00 1.00 N ATOM 521 CA CYS A 35 2.131 -2.621 3.215 1.00 1.00 C ATOM 522 C CYS A 35 0.815 -2.677 2.444 1.00 1.00 C ATOM 523 O CYS A 35 0.809 -2.543 1.238 1.00 1.00 O ATOM 524 CB CYS A 35 2.426 -1.159 3.588 1.00 1.00 C ATOM 525 SG CYS A 35 1.381 -0.443 4.878 1.00 1.00 S ATOM 0 H CYS A 35 3.265 -2.820 1.415 1.00 1.00 H new ATOM 0 HA CYS A 35 2.055 -3.220 4.122 1.00 1.00 H new ATOM 0 HB2 CYS A 35 3.465 -1.090 3.910 1.00 1.00 H new ATOM 0 HB3 CYS A 35 2.329 -0.549 2.690 1.00 1.00 H new ATOM 530 N TYR A 36 -0.263 -2.867 3.154 1.00 1.00 N ATOM 531 CA TYR A 36 -1.604 -2.938 2.505 1.00 1.00 C ATOM 532 C TYR A 36 -2.444 -1.742 2.969 1.00 1.00 C ATOM 533 O TYR A 36 -1.983 -0.921 3.741 1.00 1.00 O ATOM 534 CB TYR A 36 -2.296 -4.246 2.917 1.00 1.00 C ATOM 535 CG TYR A 36 -1.515 -5.533 2.566 1.00 1.00 C ATOM 536 CD1 TYR A 36 -0.391 -5.544 1.759 1.00 1.00 C ATOM 537 CD2 TYR A 36 -1.953 -6.735 3.086 1.00 1.00 C ATOM 538 CE1 TYR A 36 0.265 -6.712 1.481 1.00 1.00 C ATOM 539 CE2 TYR A 36 -1.286 -7.907 2.806 1.00 1.00 C ATOM 540 CZ TYR A 36 -0.164 -7.905 2.001 1.00 1.00 C ATOM 541 OH TYR A 36 0.504 -9.074 1.714 1.00 1.00 O ATOM 0 H TYR A 36 -0.272 -2.977 4.168 1.00 1.00 H new ATOM 0 HA TYR A 36 -1.497 -2.912 1.421 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -2.469 -4.225 3.993 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -3.274 -4.289 2.438 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -0.026 -4.617 1.342 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -2.828 -6.756 3.719 1.00 1.00 H new ATOM 0 HE1 TYR A 36 1.135 -6.693 0.841 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -1.644 -8.838 3.221 1.00 1.00 H new ATOM 0 HH TYR A 36 -0.137 -9.752 1.416 1.00 1.00 H new ATOM 551 N SER A 37 -3.654 -1.689 2.473 1.00 1.00 N ATOM 552 CA SER A 37 -4.600 -0.589 2.826 1.00 1.00 C ATOM 553 C SER A 37 -5.847 -1.220 3.473 1.00 1.00 C ATOM 554 O SER A 37 -6.079 -0.904 4.629 1.00 1.00 O ATOM 555 CB SER A 37 -4.966 0.162 1.533 1.00 1.00 C ATOM 556 OG SER A 37 -5.856 1.180 1.967 1.00 1.00 O ATOM 557 OXT SER A 37 -6.497 -1.987 2.780 1.00 1.00 O ATOM 0 H SER A 37 -4.033 -2.378 1.824 1.00 1.00 H new ATOM 0 HA SER A 37 -4.157 0.116 3.529 1.00 1.00 H new ATOM 0 HB2 SER A 37 -4.083 0.582 1.052 1.00 1.00 H new ATOM 0 HB3 SER A 37 -5.440 -0.500 0.808 1.00 1.00 H new ATOM 0 HG SER A 37 -6.142 1.715 1.197 1.00 1.00 H new TER 563 SER A 37