USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 319 hydrogens (9 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 2 MED H2 : A 2 MED N : A 1 ILE C :(H bumps) USER MOD Set 1.1: A 7 GLN : amide:sc= -0.895 K(o=0.33,f=-3.8!) USER MOD Set 1.2: A 11 SER OG : rot -158:sc= 1.23 USER MOD Single : A 1 ILE N :NH3+ -115:sc= -0.23 (180deg=-0.923) USER MOD Single : A 2 MED CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.24 X(o=-0.24,f=-0.04) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0235) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 155:sc= -0.174 (180deg=-1.41!) USER MOD Single : A 30 THR OG1 : rot -122:sc= 0.581 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc=-0.00203 K(o=-0.002,f=-3!) USER MOD Single : A 36 ASN : amide:sc= -0.314 X(o=-0.31,f=-0.078) USER MOD Single : A 37 GLN : amide:sc=-0.00168 X(o=-0.0017,f=-0.33) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -7.958 9.848 -13.703 1.00 0.00 N ATOM 2 CA ILE A 1 -7.755 10.664 -14.928 1.00 0.00 C ATOM 3 C ILE A 1 -6.873 11.874 -14.642 1.00 0.00 C ATOM 4 O ILE A 1 -7.304 12.829 -13.996 1.00 0.00 O ATOM 5 CB ILE A 1 -9.098 11.151 -15.504 1.00 0.00 C ATOM 6 CG1 ILE A 1 -9.903 11.891 -14.432 1.00 0.00 C ATOM 7 CG2 ILE A 1 -9.894 9.977 -16.059 1.00 0.00 C ATOM 8 CD1 ILE A 1 -10.288 13.299 -14.832 1.00 0.00 C ATOM 0 H1 ILE A 1 -7.519 8.914 -13.831 1.00 0.00 H new ATOM 0 H2 ILE A 1 -7.521 10.327 -12.890 1.00 0.00 H new ATOM 0 H3 ILE A 1 -8.977 9.731 -13.529 1.00 0.00 H new ATOM 0 HA ILE A 1 -7.263 10.022 -15.659 1.00 0.00 H new ATOM 0 HB ILE A 1 -8.895 11.845 -16.320 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -10.807 11.324 -14.212 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -9.319 11.930 -13.512 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -10.840 10.337 -16.462 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -9.323 9.492 -16.851 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -10.089 9.260 -15.261 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -10.856 13.764 -14.026 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -9.387 13.882 -15.024 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -10.899 13.267 -15.734 1.00 0.00 H new HETATM 22 N MED A 2 -5.637 11.826 -15.127 1.00 0.00 N HETATM 23 CA MED A 2 -4.694 12.920 -14.923 1.00 0.00 C HETATM 24 C MED A 2 -3.268 12.393 -14.802 1.00 0.00 C HETATM 25 O MED A 2 -2.581 12.195 -15.804 1.00 0.00 O HETATM 26 CB MED A 2 -4.785 13.921 -16.076 1.00 0.00 C HETATM 27 CG MED A 2 -4.335 15.323 -15.700 1.00 0.00 C HETATM 28 SD MED A 2 -5.343 16.605 -16.470 1.00 0.00 S HETATM 29 CE MED A 2 -5.183 17.927 -15.272 1.00 0.00 C HETATM 0 HG3 MED A 2 -4.376 15.435 -14.617 1.00 0.00 H new HETATM 0 HG2 MED A 2 -3.294 15.458 -15.995 1.00 0.00 H new HETATM 0 HE3 MED A 2 -5.753 18.793 -15.608 1.00 0.00 H new HETATM 0 HE2 MED A 2 -5.566 17.593 -14.308 1.00 0.00 H new HETATM 0 HE1 MED A 2 -4.133 18.201 -15.170 1.00 0.00 H new HETATM 0 HB3 MED A 2 -4.176 13.563 -16.906 1.00 0.00 H new HETATM 0 HB2 MED A 2 -5.815 13.962 -16.431 1.00 0.00 H new HETATM 0 HA MED A 2 -4.956 13.424 -13.993 1.00 0.00 H new HETATM 0 H MED A 2 -5.301 10.864 -15.170 1.00 0.00 H new ATOM 39 N PHE A 3 -2.828 12.168 -13.568 1.00 0.00 N ATOM 40 CA PHE A 3 -1.483 11.664 -13.315 1.00 0.00 C ATOM 41 C PHE A 3 -1.531 10.336 -12.566 1.00 0.00 C ATOM 42 O PHE A 3 -1.175 9.291 -13.112 1.00 0.00 O ATOM 43 CB PHE A 3 -0.675 12.685 -12.513 1.00 0.00 C ATOM 44 CG PHE A 3 -0.562 14.024 -13.186 1.00 0.00 C ATOM 45 CD1 PHE A 3 -1.625 14.913 -13.173 1.00 0.00 C ATOM 46 CD2 PHE A 3 0.607 14.392 -13.833 1.00 0.00 C ATOM 47 CE1 PHE A 3 -1.524 16.144 -13.792 1.00 0.00 C ATOM 48 CE2 PHE A 3 0.714 15.622 -14.453 1.00 0.00 C ATOM 49 CZ PHE A 3 -0.353 16.499 -14.432 1.00 0.00 C ATOM 0 H PHE A 3 -3.384 12.327 -12.727 1.00 0.00 H new ATOM 0 HA PHE A 3 -0.997 11.501 -14.277 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -1.139 12.817 -11.536 1.00 0.00 H new ATOM 0 HB3 PHE A 3 0.326 12.289 -12.340 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -2.543 14.640 -12.673 1.00 0.00 H new ATOM 0 HD2 PHE A 3 1.444 13.710 -13.853 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -2.360 16.828 -13.775 1.00 0.00 H new ATOM 0 HE2 PHE A 3 1.631 15.897 -14.953 1.00 0.00 H new ATOM 0 HZ PHE A 3 -0.271 17.461 -14.916 1.00 0.00 H new ATOM 59 N PHE A 4 -1.972 10.384 -11.314 1.00 0.00 N ATOM 60 CA PHE A 4 -2.067 9.185 -10.490 1.00 0.00 C ATOM 61 C PHE A 4 -3.411 9.124 -9.769 1.00 0.00 C ATOM 62 O PHE A 4 -3.705 9.959 -8.913 1.00 0.00 O ATOM 63 CB PHE A 4 -0.927 9.148 -9.472 1.00 0.00 C ATOM 64 CG PHE A 4 0.437 9.073 -10.100 1.00 0.00 C ATOM 65 CD1 PHE A 4 0.988 10.181 -10.724 1.00 0.00 C ATOM 66 CD2 PHE A 4 1.165 7.895 -10.066 1.00 0.00 C ATOM 67 CE1 PHE A 4 2.241 10.114 -11.303 1.00 0.00 C ATOM 68 CE2 PHE A 4 2.419 7.823 -10.643 1.00 0.00 C ATOM 69 CZ PHE A 4 2.958 8.934 -11.262 1.00 0.00 C ATOM 0 H PHE A 4 -2.269 11.241 -10.847 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.987 8.318 -11.145 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.981 10.038 -8.846 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.064 8.288 -8.816 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.432 11.106 -10.758 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.748 7.023 -9.583 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.659 10.984 -11.787 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.977 6.899 -10.610 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.938 8.880 -11.713 1.00 0.00 H new ATOM 79 N GLU A 5 -4.220 8.132 -10.120 1.00 0.00 N ATOM 80 CA GLU A 5 -5.533 7.962 -9.507 1.00 0.00 C ATOM 81 C GLU A 5 -5.490 6.895 -8.417 1.00 0.00 C ATOM 82 O GLU A 5 -6.388 6.058 -8.317 1.00 0.00 O ATOM 83 CB GLU A 5 -6.569 7.585 -10.569 1.00 0.00 C ATOM 84 CG GLU A 5 -8.004 7.827 -10.131 1.00 0.00 C ATOM 85 CD GLU A 5 -8.996 6.955 -10.876 1.00 0.00 C ATOM 86 OE1 GLU A 5 -8.757 5.732 -10.969 1.00 0.00 O ATOM 87 OE2 GLU A 5 -10.010 7.494 -11.367 1.00 0.00 O ATOM 0 H GLU A 5 -3.991 7.432 -10.826 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.820 8.909 -9.050 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -6.373 8.158 -11.475 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.448 6.532 -10.825 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -8.090 7.637 -9.061 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -8.257 8.875 -10.290 1.00 0.00 H new ATOM 94 N MET A 6 -4.440 6.930 -7.603 1.00 0.00 N ATOM 95 CA MET A 6 -4.280 5.966 -6.521 1.00 0.00 C ATOM 96 C MET A 6 -5.118 6.362 -5.309 1.00 0.00 C ATOM 97 O MET A 6 -5.482 7.527 -5.147 1.00 0.00 O ATOM 98 CB MET A 6 -2.808 5.854 -6.123 1.00 0.00 C ATOM 99 CG MET A 6 -2.002 4.931 -7.024 1.00 0.00 C ATOM 100 SD MET A 6 -0.772 3.975 -6.116 1.00 0.00 S ATOM 101 CE MET A 6 -0.359 2.720 -7.326 1.00 0.00 C ATOM 0 H MET A 6 -3.688 7.615 -7.672 1.00 0.00 H new ATOM 0 HA MET A 6 -4.627 4.997 -6.878 1.00 0.00 H new ATOM 0 HB2 MET A 6 -2.359 6.847 -6.140 1.00 0.00 H new ATOM 0 HB3 MET A 6 -2.744 5.493 -5.097 1.00 0.00 H new ATOM 0 HG2 MET A 6 -2.679 4.249 -7.538 1.00 0.00 H new ATOM 0 HG3 MET A 6 -1.503 5.523 -7.791 1.00 0.00 H new ATOM 0 HE1 MET A 6 0.393 2.049 -6.912 1.00 0.00 H new ATOM 0 HE2 MET A 6 -1.253 2.151 -7.580 1.00 0.00 H new ATOM 0 HE3 MET A 6 0.035 3.196 -8.224 1.00 0.00 H new ATOM 111 N GLN A 7 -5.422 5.384 -4.463 1.00 0.00 N ATOM 112 CA GLN A 7 -6.218 5.628 -3.265 1.00 0.00 C ATOM 113 C GLN A 7 -5.834 4.657 -2.151 1.00 0.00 C ATOM 114 O GLN A 7 -4.887 3.884 -2.288 1.00 0.00 O ATOM 115 CB GLN A 7 -7.708 5.498 -3.586 1.00 0.00 C ATOM 116 CG GLN A 7 -8.376 6.821 -3.920 1.00 0.00 C ATOM 117 CD GLN A 7 -9.742 6.965 -3.276 1.00 0.00 C ATOM 118 OE1 GLN A 7 -9.952 6.540 -2.140 1.00 0.00 O ATOM 119 NE2 GLN A 7 -10.678 7.567 -4.001 1.00 0.00 N ATOM 0 H GLN A 7 -5.129 4.414 -4.584 1.00 0.00 H new ATOM 0 HA GLN A 7 -6.016 6.642 -2.921 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.832 4.816 -4.427 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -8.217 5.049 -2.733 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -7.736 7.640 -3.592 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -8.477 6.909 -5.002 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -10.459 7.904 -4.939 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -11.616 7.693 -3.620 1.00 0.00 H new ATOM 128 N ALA A 8 -6.577 4.702 -1.051 1.00 0.00 N ATOM 129 CA ALA A 8 -6.313 3.825 0.083 1.00 0.00 C ATOM 130 C ALA A 8 -7.016 2.483 -0.089 1.00 0.00 C ATOM 131 O ALA A 8 -8.096 2.408 -0.676 1.00 0.00 O ATOM 132 CB ALA A 8 -6.752 4.490 1.379 1.00 0.00 C ATOM 0 H ALA A 8 -7.366 5.336 -0.921 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.239 3.642 0.128 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.549 3.823 2.217 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.202 5.421 1.514 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.820 4.702 1.335 1.00 0.00 H new ATOM 138 N CYS A 9 -6.399 1.424 0.425 1.00 0.00 N ATOM 139 CA CYS A 9 -6.969 0.085 0.326 1.00 0.00 C ATOM 140 C CYS A 9 -8.342 0.027 0.983 1.00 0.00 C ATOM 141 O CYS A 9 -9.193 -0.772 0.596 1.00 0.00 O ATOM 142 CB CYS A 9 -6.040 -0.941 0.974 1.00 0.00 C ATOM 143 SG CYS A 9 -6.327 -2.653 0.422 1.00 0.00 S ATOM 0 H CYS A 9 -5.505 1.467 0.914 1.00 0.00 H new ATOM 0 HA CYS A 9 -7.080 -0.154 -0.732 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.007 -0.669 0.757 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.162 -0.894 2.056 1.00 0.00 H new ATOM 148 N TRP A 10 -8.554 0.882 1.977 1.00 0.00 N ATOM 149 CA TRP A 10 -9.833 0.926 2.683 1.00 0.00 C ATOM 150 C TRP A 10 -10.866 1.687 1.860 1.00 0.00 C ATOM 151 O TRP A 10 -12.025 1.281 1.769 1.00 0.00 O ATOM 152 CB TRP A 10 -9.697 1.574 4.072 1.00 0.00 C ATOM 153 CG TRP A 10 -8.385 2.249 4.323 1.00 0.00 C ATOM 154 CD1 TRP A 10 -7.176 1.665 4.576 1.00 0.00 C ATOM 155 CD2 TRP A 10 -8.165 3.651 4.347 1.00 0.00 C ATOM 156 NE1 TRP A 10 -6.215 2.634 4.751 1.00 0.00 N ATOM 157 CE2 TRP A 10 -6.804 3.867 4.615 1.00 0.00 C ATOM 158 CE3 TRP A 10 -9.002 4.741 4.163 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -6.259 5.146 4.703 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -8.470 6.013 4.249 1.00 0.00 C ATOM 161 CH2 TRP A 10 -7.106 6.207 4.517 1.00 0.00 C ATOM 0 H TRP A 10 -7.862 1.552 2.312 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.163 -0.103 2.822 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.496 2.305 4.196 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.846 0.807 4.832 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -7.001 0.601 4.631 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -5.229 2.465 4.949 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.052 4.598 3.956 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.210 5.296 4.910 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -9.112 6.870 4.108 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -6.716 7.212 4.578 1.00 0.00 H new ATOM 172 N SER A 11 -10.435 2.791 1.260 1.00 0.00 N ATOM 173 CA SER A 11 -11.318 3.611 0.440 1.00 0.00 C ATOM 174 C SER A 11 -11.819 2.830 -0.773 1.00 0.00 C ATOM 175 O SER A 11 -12.875 3.133 -1.325 1.00 0.00 O ATOM 176 CB SER A 11 -10.591 4.877 -0.020 1.00 0.00 C ATOM 177 OG SER A 11 -11.508 5.923 -0.287 1.00 0.00 O ATOM 0 H SER A 11 -9.478 3.139 1.326 1.00 0.00 H new ATOM 0 HA SER A 11 -12.178 3.893 1.048 1.00 0.00 H new ATOM 0 HB2 SER A 11 -9.886 5.195 0.748 1.00 0.00 H new ATOM 0 HB3 SER A 11 -10.010 4.661 -0.916 1.00 0.00 H new ATOM 0 HG SER A 11 -11.094 6.575 -0.890 1.00 0.00 H new ATOM 183 N HIS A 12 -11.050 1.824 -1.183 1.00 0.00 N ATOM 184 CA HIS A 12 -11.415 1.001 -2.332 1.00 0.00 C ATOM 185 C HIS A 12 -12.044 -0.324 -1.896 1.00 0.00 C ATOM 186 O HIS A 12 -12.420 -1.143 -2.733 1.00 0.00 O ATOM 187 CB HIS A 12 -10.183 0.731 -3.198 1.00 0.00 C ATOM 188 CG HIS A 12 -10.452 0.819 -4.668 1.00 0.00 C ATOM 189 ND1 HIS A 12 -9.881 -0.032 -5.590 1.00 0.00 N ATOM 190 CD2 HIS A 12 -11.239 1.665 -5.375 1.00 0.00 C ATOM 191 CE1 HIS A 12 -10.303 0.287 -6.800 1.00 0.00 C ATOM 192 NE2 HIS A 12 -11.128 1.312 -6.698 1.00 0.00 N ATOM 0 H HIS A 12 -10.172 1.560 -0.737 1.00 0.00 H new ATOM 0 HA HIS A 12 -12.155 1.551 -2.913 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -9.402 1.445 -2.937 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.797 -0.262 -2.967 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -11.841 2.467 -4.974 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -10.021 -0.207 -7.718 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -11.606 1.768 -7.475 1.00 0.00 H new ATOM 201 N SER A 13 -12.159 -0.529 -0.585 1.00 0.00 N ATOM 202 CA SER A 13 -12.745 -1.754 -0.052 1.00 0.00 C ATOM 203 C SER A 13 -11.935 -2.978 -0.474 1.00 0.00 C ATOM 204 O SER A 13 -12.361 -3.754 -1.330 1.00 0.00 O ATOM 205 CB SER A 13 -14.194 -1.898 -0.524 1.00 0.00 C ATOM 206 OG SER A 13 -15.056 -1.045 0.211 1.00 0.00 O ATOM 0 H SER A 13 -11.854 0.137 0.125 1.00 0.00 H new ATOM 0 HA SER A 13 -12.728 -1.690 1.036 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.260 -1.660 -1.586 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.516 -2.933 -0.409 1.00 0.00 H new ATOM 0 HG SER A 13 -15.976 -1.154 -0.110 1.00 0.00 H new ATOM 212 N GLY A 14 -10.766 -3.145 0.135 1.00 0.00 N ATOM 213 CA GLY A 14 -9.914 -4.274 -0.186 1.00 0.00 C ATOM 214 C GLY A 14 -9.254 -4.865 1.045 1.00 0.00 C ATOM 215 O GLY A 14 -9.672 -4.596 2.171 1.00 0.00 O ATOM 0 H GLY A 14 -10.393 -2.517 0.847 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.505 -5.043 -0.683 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.145 -3.957 -0.891 1.00 0.00 H new ATOM 219 N VAL A 15 -8.221 -5.671 0.830 1.00 0.00 N ATOM 220 CA VAL A 15 -7.501 -6.301 1.931 1.00 0.00 C ATOM 221 C VAL A 15 -5.998 -6.317 1.674 1.00 0.00 C ATOM 222 O VAL A 15 -5.554 -6.254 0.528 1.00 0.00 O ATOM 223 CB VAL A 15 -7.982 -7.747 2.160 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.370 -8.318 3.430 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.501 -7.803 2.219 1.00 0.00 C ATOM 0 H VAL A 15 -7.863 -5.904 -0.096 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.708 -5.707 2.821 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.653 -8.357 1.319 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.721 -9.340 3.576 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.283 -8.316 3.343 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.666 -7.708 4.283 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.821 -8.832 2.381 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -9.857 -7.179 3.039 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -9.915 -7.438 1.279 1.00 0.00 H new ATOM 235 N CYS A 16 -5.220 -6.410 2.748 1.00 0.00 N ATOM 236 CA CYS A 16 -3.766 -6.444 2.638 1.00 0.00 C ATOM 237 C CYS A 16 -3.238 -7.843 2.935 1.00 0.00 C ATOM 238 O CYS A 16 -3.120 -8.239 4.095 1.00 0.00 O ATOM 239 CB CYS A 16 -3.134 -5.433 3.598 1.00 0.00 C ATOM 240 SG CYS A 16 -3.346 -3.694 3.095 1.00 0.00 S ATOM 0 H CYS A 16 -5.572 -6.463 3.704 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.495 -6.178 1.616 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.568 -5.569 4.589 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.069 -5.647 3.685 1.00 0.00 H new ATOM 245 N ARG A 17 -2.927 -8.589 1.881 1.00 0.00 N ATOM 246 CA ARG A 17 -2.419 -9.949 2.032 1.00 0.00 C ATOM 247 C ARG A 17 -0.927 -10.019 1.720 1.00 0.00 C ATOM 248 O ARG A 17 -0.364 -9.106 1.115 1.00 0.00 O ATOM 249 CB ARG A 17 -3.184 -10.908 1.118 1.00 0.00 C ATOM 250 CG ARG A 17 -4.684 -10.661 1.094 1.00 0.00 C ATOM 251 CD ARG A 17 -5.423 -11.765 0.353 1.00 0.00 C ATOM 252 NE ARG A 17 -6.466 -12.375 1.175 1.00 0.00 N ATOM 253 CZ ARG A 17 -6.245 -13.354 2.051 1.00 0.00 C ATOM 254 NH1 ARG A 17 -5.020 -13.835 2.227 1.00 0.00 N ATOM 255 NH2 ARG A 17 -7.252 -13.852 2.755 1.00 0.00 N ATOM 0 H ARG A 17 -3.017 -8.277 0.914 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.568 -10.246 3.070 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.794 -10.819 0.104 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.998 -11.932 1.443 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.058 -10.594 2.115 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.888 -9.703 0.617 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.869 -11.357 -0.554 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.713 -12.531 0.042 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.420 -12.030 1.072 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.241 -13.455 1.690 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.858 -14.585 2.899 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.195 -13.486 2.626 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.084 -14.602 3.426 1.00 0.00 H new ATOM 269 N ASP A 18 -0.295 -11.110 2.138 1.00 0.00 N ATOM 270 CA ASP A 18 1.128 -11.308 1.910 1.00 0.00 C ATOM 271 C ASP A 18 1.462 -11.205 0.428 1.00 0.00 C ATOM 272 O ASP A 18 0.732 -11.711 -0.425 1.00 0.00 O ATOM 273 CB ASP A 18 1.568 -12.670 2.449 1.00 0.00 C ATOM 274 CG ASP A 18 2.996 -12.655 2.962 1.00 0.00 C ATOM 275 OD1 ASP A 18 3.196 -12.331 4.151 1.00 0.00 O ATOM 276 OD2 ASP A 18 3.913 -12.967 2.172 1.00 0.00 O ATOM 0 H ASP A 18 -0.750 -11.873 2.639 1.00 0.00 H new ATOM 0 HA ASP A 18 1.667 -10.523 2.441 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.899 -12.973 3.254 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.476 -13.417 1.660 1.00 0.00 H new ATOM 281 N LYS A 19 2.568 -10.544 0.135 1.00 0.00 N ATOM 282 CA LYS A 19 3.016 -10.363 -1.241 1.00 0.00 C ATOM 283 C LYS A 19 3.392 -11.696 -1.883 1.00 0.00 C ATOM 284 O LYS A 19 3.529 -11.789 -3.104 1.00 0.00 O ATOM 285 CB LYS A 19 4.213 -9.411 -1.283 1.00 0.00 C ATOM 286 CG LYS A 19 5.411 -9.904 -0.486 1.00 0.00 C ATOM 287 CD LYS A 19 6.694 -9.212 -0.921 1.00 0.00 C ATOM 288 CE LYS A 19 7.543 -10.115 -1.803 1.00 0.00 C ATOM 289 NZ LYS A 19 6.832 -10.495 -3.055 1.00 0.00 N ATOM 0 H LYS A 19 3.178 -10.120 0.834 1.00 0.00 H new ATOM 0 HA LYS A 19 2.190 -9.934 -1.808 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.513 -9.264 -2.320 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.907 -8.438 -0.898 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.242 -9.724 0.576 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.516 -10.981 -0.614 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.450 -8.298 -1.462 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.267 -8.918 -0.041 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.474 -9.606 -2.054 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.811 -11.015 -1.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.488 -10.995 -3.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.031 -11.117 -2.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.480 -9.638 -3.528 1.00 0.00 H new ATOM 303 N SER A 20 3.567 -12.727 -1.059 1.00 0.00 N ATOM 304 CA SER A 20 3.937 -14.048 -1.554 1.00 0.00 C ATOM 305 C SER A 20 2.757 -15.014 -1.499 1.00 0.00 C ATOM 306 O SER A 20 2.942 -16.230 -1.452 1.00 0.00 O ATOM 307 CB SER A 20 5.100 -14.601 -0.734 1.00 0.00 C ATOM 308 OG SER A 20 6.194 -14.947 -1.566 1.00 0.00 O ATOM 0 H SER A 20 3.458 -12.672 -0.046 1.00 0.00 H new ATOM 0 HA SER A 20 4.240 -13.946 -2.596 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.417 -13.859 -0.001 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.771 -15.478 -0.177 1.00 0.00 H new ATOM 0 HG SER A 20 6.926 -15.297 -1.016 1.00 0.00 H new ATOM 314 N GLU A 21 1.545 -14.469 -1.506 1.00 0.00 N ATOM 315 CA GLU A 21 0.347 -15.283 -1.459 1.00 0.00 C ATOM 316 C GLU A 21 0.034 -15.856 -2.827 1.00 0.00 C ATOM 317 O GLU A 21 0.427 -15.312 -3.860 1.00 0.00 O ATOM 318 CB GLU A 21 -0.841 -14.468 -0.950 1.00 0.00 C ATOM 319 CG GLU A 21 -1.708 -15.216 0.050 1.00 0.00 C ATOM 320 CD GLU A 21 -3.134 -15.397 -0.432 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.778 -14.384 -0.776 1.00 0.00 O ATOM 322 OE2 GLU A 21 -3.607 -16.553 -0.466 1.00 0.00 O ATOM 0 H GLU A 21 1.372 -13.465 -1.544 1.00 0.00 H new ATOM 0 HA GLU A 21 0.528 -16.106 -0.768 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.471 -13.554 -0.486 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.456 -14.168 -1.799 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.268 -16.194 0.246 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.715 -14.674 0.996 1.00 0.00 H new ATOM 329 N ARG A 22 -0.677 -16.961 -2.812 1.00 0.00 N ATOM 330 CA ARG A 22 -1.069 -17.655 -4.027 1.00 0.00 C ATOM 331 C ARG A 22 -2.505 -17.320 -4.416 1.00 0.00 C ATOM 332 O ARG A 22 -2.924 -17.560 -5.548 1.00 0.00 O ATOM 333 CB ARG A 22 -0.919 -19.160 -3.824 1.00 0.00 C ATOM 334 CG ARG A 22 0.317 -19.743 -4.488 1.00 0.00 C ATOM 335 CD ARG A 22 -0.040 -20.800 -5.523 1.00 0.00 C ATOM 336 NE ARG A 22 0.366 -22.140 -5.099 1.00 0.00 N ATOM 337 CZ ARG A 22 -0.366 -22.925 -4.310 1.00 0.00 C ATOM 338 NH1 ARG A 22 -1.540 -22.512 -3.851 1.00 0.00 N ATOM 339 NH2 ARG A 22 0.079 -24.130 -3.979 1.00 0.00 N ATOM 0 H ARG A 22 -1.003 -17.409 -1.955 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.418 -17.327 -4.837 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.881 -19.372 -2.755 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.803 -19.661 -4.218 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.884 -18.944 -4.966 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.964 -20.182 -3.729 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.115 -20.786 -5.700 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.442 -20.558 -6.470 1.00 0.00 H new ATOM 0 HE ARG A 22 1.264 -22.495 -5.427 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.889 -21.587 -4.102 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.094 -23.120 -3.247 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.981 -24.454 -4.329 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.480 -24.732 -3.375 1.00 0.00 H new ATOM 353 N ASN A 23 -3.255 -16.767 -3.471 1.00 0.00 N ATOM 354 CA ASN A 23 -4.645 -16.401 -3.714 1.00 0.00 C ATOM 355 C ASN A 23 -4.871 -14.917 -3.450 1.00 0.00 C ATOM 356 O ASN A 23 -5.591 -14.541 -2.525 1.00 0.00 O ATOM 357 CB ASN A 23 -5.576 -17.237 -2.831 1.00 0.00 C ATOM 358 CG ASN A 23 -6.948 -17.421 -3.448 1.00 0.00 C ATOM 359 OD1 ASN A 23 -7.395 -16.602 -4.251 1.00 0.00 O ATOM 360 ND2 ASN A 23 -7.624 -18.501 -3.074 1.00 0.00 N ATOM 0 H ASN A 23 -2.924 -16.562 -2.528 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.870 -16.603 -4.761 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.126 -18.214 -2.656 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.680 -16.755 -1.859 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.553 -18.678 -3.455 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.214 -19.153 -2.405 1.00 0.00 H new ATOM 367 N CYS A 24 -4.248 -14.074 -4.268 1.00 0.00 N ATOM 368 CA CYS A 24 -4.381 -12.631 -4.116 1.00 0.00 C ATOM 369 C CYS A 24 -4.583 -11.949 -5.466 1.00 0.00 C ATOM 370 O CYS A 24 -3.770 -12.100 -6.377 1.00 0.00 O ATOM 371 CB CYS A 24 -3.144 -12.055 -3.425 1.00 0.00 C ATOM 372 SG CYS A 24 -3.468 -10.549 -2.451 1.00 0.00 S ATOM 0 H CYS A 24 -3.648 -14.365 -5.040 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.260 -12.440 -3.501 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.721 -12.815 -2.768 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.391 -11.831 -4.180 1.00 0.00 H new ATOM 377 N LYS A 25 -5.669 -11.190 -5.579 1.00 0.00 N ATOM 378 CA LYS A 25 -5.977 -10.470 -6.808 1.00 0.00 C ATOM 379 C LYS A 25 -5.548 -9.008 -6.689 1.00 0.00 C ATOM 380 O LYS A 25 -6.342 -8.153 -6.296 1.00 0.00 O ATOM 381 CB LYS A 25 -7.475 -10.554 -7.112 1.00 0.00 C ATOM 382 CG LYS A 25 -7.865 -11.785 -7.912 1.00 0.00 C ATOM 383 CD LYS A 25 -9.171 -12.384 -7.415 1.00 0.00 C ATOM 384 CE LYS A 25 -9.998 -12.945 -8.561 1.00 0.00 C ATOM 385 NZ LYS A 25 -10.994 -13.945 -8.091 1.00 0.00 N ATOM 0 H LYS A 25 -6.351 -11.058 -4.832 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.426 -10.932 -7.627 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.029 -10.551 -6.173 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.776 -9.663 -7.663 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.963 -11.520 -8.965 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.073 -12.530 -7.844 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.959 -13.176 -6.696 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.746 -11.621 -6.889 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.514 -12.130 -9.069 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.336 -13.408 -9.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.537 -14.303 -8.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.501 -14.736 -7.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.642 -13.497 -7.412 1.00 0.00 H new ATOM 399 N PRO A 26 -4.280 -8.702 -7.020 1.00 0.00 N ATOM 400 CA PRO A 26 -3.747 -7.338 -6.938 1.00 0.00 C ATOM 401 C PRO A 26 -4.592 -6.333 -7.713 1.00 0.00 C ATOM 402 O PRO A 26 -4.836 -6.501 -8.909 1.00 0.00 O ATOM 403 CB PRO A 26 -2.344 -7.447 -7.555 1.00 0.00 C ATOM 404 CG PRO A 26 -2.312 -8.772 -8.244 1.00 0.00 C ATOM 405 CD PRO A 26 -3.263 -9.653 -7.491 1.00 0.00 C ATOM 0 HA PRO A 26 -3.742 -6.974 -5.910 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.161 -6.635 -8.258 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.572 -7.385 -6.788 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -2.612 -8.676 -9.288 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.305 -9.190 -8.239 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.694 -10.423 -8.130 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -2.772 -10.164 -6.663 1.00 0.00 H new ATOM 413 N MET A 27 -5.032 -5.285 -7.023 1.00 0.00 N ATOM 414 CA MET A 27 -5.845 -4.247 -7.643 1.00 0.00 C ATOM 415 C MET A 27 -5.073 -2.934 -7.724 1.00 0.00 C ATOM 416 O MET A 27 -4.501 -2.478 -6.735 1.00 0.00 O ATOM 417 CB MET A 27 -7.141 -4.045 -6.852 1.00 0.00 C ATOM 418 CG MET A 27 -8.363 -4.646 -7.527 1.00 0.00 C ATOM 419 SD MET A 27 -9.295 -3.435 -8.483 1.00 0.00 S ATOM 420 CE MET A 27 -10.898 -3.540 -7.692 1.00 0.00 C ATOM 0 H MET A 27 -4.838 -5.133 -6.033 1.00 0.00 H new ATOM 0 HA MET A 27 -6.093 -4.566 -8.655 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.027 -4.489 -5.863 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.305 -2.977 -6.705 1.00 0.00 H new ATOM 0 HG2 MET A 27 -8.048 -5.457 -8.184 1.00 0.00 H new ATOM 0 HG3 MET A 27 -9.013 -5.083 -6.769 1.00 0.00 H new ATOM 0 HE1 MET A 27 -11.436 -2.603 -7.834 1.00 0.00 H new ATOM 0 HE2 MET A 27 -11.469 -4.357 -8.134 1.00 0.00 H new ATOM 0 HE3 MET A 27 -10.766 -3.725 -6.626 1.00 0.00 H new ATOM 430 N ALA A 28 -5.056 -2.334 -8.909 1.00 0.00 N ATOM 431 CA ALA A 28 -4.350 -1.076 -9.117 1.00 0.00 C ATOM 432 C ALA A 28 -5.091 0.085 -8.465 1.00 0.00 C ATOM 433 O ALA A 28 -6.062 -0.116 -7.734 1.00 0.00 O ATOM 434 CB ALA A 28 -4.161 -0.819 -10.606 1.00 0.00 C ATOM 0 H ALA A 28 -5.523 -2.698 -9.739 1.00 0.00 H new ATOM 0 HA ALA A 28 -3.370 -1.154 -8.646 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.632 0.124 -10.748 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -3.580 -1.631 -11.044 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -5.135 -0.766 -11.093 1.00 0.00 H new ATOM 440 N TRP A 29 -4.630 1.303 -8.741 1.00 0.00 N ATOM 441 CA TRP A 29 -5.242 2.508 -8.192 1.00 0.00 C ATOM 442 C TRP A 29 -5.547 2.353 -6.703 1.00 0.00 C ATOM 443 O TRP A 29 -6.629 2.710 -6.240 1.00 0.00 O ATOM 444 CB TRP A 29 -6.522 2.847 -8.958 1.00 0.00 C ATOM 445 CG TRP A 29 -6.506 2.400 -10.388 1.00 0.00 C ATOM 446 CD1 TRP A 29 -7.085 1.276 -10.903 1.00 0.00 C ATOM 447 CD2 TRP A 29 -5.876 3.068 -11.488 1.00 0.00 C ATOM 448 NE1 TRP A 29 -6.854 1.204 -12.256 1.00 0.00 N ATOM 449 CE2 TRP A 29 -6.114 2.293 -12.639 1.00 0.00 C ATOM 450 CE3 TRP A 29 -5.136 4.247 -11.610 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -5.637 2.660 -13.894 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -4.663 4.609 -12.857 1.00 0.00 C ATOM 453 CH2 TRP A 29 -4.916 3.818 -13.985 1.00 0.00 C ATOM 0 H TRP A 29 -3.829 1.481 -9.346 1.00 0.00 H new ATOM 0 HA TRP A 29 -4.529 3.324 -8.305 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -7.370 2.386 -8.452 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -6.679 3.925 -8.926 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -7.643 0.550 -10.331 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -7.180 0.461 -12.875 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -4.937 4.864 -10.746 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -5.830 2.051 -14.765 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -4.088 5.517 -12.964 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -4.534 4.129 -14.946 1.00 0.00 H new ATOM 464 N THR A 30 -4.583 1.821 -5.959 1.00 0.00 N ATOM 465 CA THR A 30 -4.749 1.624 -4.524 1.00 0.00 C ATOM 466 C THR A 30 -3.484 1.043 -3.901 1.00 0.00 C ATOM 467 O THR A 30 -2.792 0.232 -4.515 1.00 0.00 O ATOM 468 CB THR A 30 -5.937 0.702 -4.246 1.00 0.00 C ATOM 469 OG1 THR A 30 -6.076 0.468 -2.856 1.00 0.00 O ATOM 470 CG2 THR A 30 -5.822 -0.644 -4.929 1.00 0.00 C ATOM 0 H THR A 30 -3.680 1.519 -6.325 1.00 0.00 H new ATOM 0 HA THR A 30 -4.940 2.597 -4.072 1.00 0.00 H new ATOM 0 HB THR A 30 -6.807 1.222 -4.647 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.034 -0.495 -2.681 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.697 -1.249 -4.690 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.763 -0.501 -6.008 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.923 -1.153 -4.581 1.00 0.00 H new ATOM 478 N TYR A 31 -3.192 1.463 -2.674 1.00 0.00 N ATOM 479 CA TYR A 31 -2.012 0.986 -1.962 1.00 0.00 C ATOM 480 C TYR A 31 -2.399 0.426 -0.597 1.00 0.00 C ATOM 481 O TYR A 31 -3.496 0.680 -0.100 1.00 0.00 O ATOM 482 CB TYR A 31 -0.997 2.119 -1.794 1.00 0.00 C ATOM 483 CG TYR A 31 -1.542 3.316 -1.050 1.00 0.00 C ATOM 484 CD1 TYR A 31 -2.231 4.321 -1.719 1.00 0.00 C ATOM 485 CD2 TYR A 31 -1.367 3.444 0.323 1.00 0.00 C ATOM 486 CE1 TYR A 31 -2.729 5.417 -1.043 1.00 0.00 C ATOM 487 CE2 TYR A 31 -1.864 4.537 1.006 1.00 0.00 C ATOM 488 CZ TYR A 31 -2.544 5.520 0.320 1.00 0.00 C ATOM 489 OH TYR A 31 -3.040 6.611 0.997 1.00 0.00 O ATOM 0 H TYR A 31 -3.757 2.133 -2.152 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.557 0.189 -2.550 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.125 1.738 -1.263 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.656 2.439 -2.779 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.379 4.243 -2.786 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.834 2.677 0.864 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.261 6.190 -1.579 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.720 4.621 2.073 1.00 0.00 H new ATOM 0 HH TYR A 31 -2.825 6.530 1.950 1.00 0.00 H new ATOM 499 N CYS A 32 -1.493 -0.338 0.005 1.00 0.00 N ATOM 500 CA CYS A 32 -1.744 -0.932 1.313 1.00 0.00 C ATOM 501 C CYS A 32 -1.075 -0.120 2.416 1.00 0.00 C ATOM 502 O CYS A 32 -0.395 0.870 2.148 1.00 0.00 O ATOM 503 CB CYS A 32 -1.242 -2.377 1.346 1.00 0.00 C ATOM 504 SG CYS A 32 -2.562 -3.629 1.224 1.00 0.00 S ATOM 0 H CYS A 32 -0.580 -0.560 -0.391 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.820 -0.927 1.487 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.540 -2.525 0.526 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.689 -2.537 2.272 1.00 0.00 H new ATOM 509 N GLU A 33 -1.277 -0.544 3.660 1.00 0.00 N ATOM 510 CA GLU A 33 -0.695 0.145 4.806 1.00 0.00 C ATOM 511 C GLU A 33 0.734 -0.322 5.060 1.00 0.00 C ATOM 512 O GLU A 33 1.591 0.463 5.465 1.00 0.00 O ATOM 513 CB GLU A 33 -1.551 -0.087 6.051 1.00 0.00 C ATOM 514 CG GLU A 33 -2.966 0.453 5.927 1.00 0.00 C ATOM 515 CD GLU A 33 -3.846 0.059 7.096 1.00 0.00 C ATOM 516 OE1 GLU A 33 -3.667 0.630 8.193 1.00 0.00 O ATOM 517 OE2 GLU A 33 -4.716 -0.819 6.916 1.00 0.00 O ATOM 0 H GLU A 33 -1.839 -1.361 3.900 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.670 1.211 4.582 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.596 -1.157 6.256 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.066 0.382 6.907 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.931 1.540 5.854 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.411 0.086 5.002 1.00 0.00 H new ATOM 524 N ASN A 34 0.986 -1.606 4.821 1.00 0.00 N ATOM 525 CA ASN A 34 2.314 -2.174 5.028 1.00 0.00 C ATOM 526 C ASN A 34 3.156 -2.069 3.762 1.00 0.00 C ATOM 527 O ASN A 34 2.629 -2.070 2.650 1.00 0.00 O ATOM 528 CB ASN A 34 2.205 -3.636 5.464 1.00 0.00 C ATOM 529 CG ASN A 34 3.298 -4.030 6.439 1.00 0.00 C ATOM 530 OD1 ASN A 34 4.484 -3.875 6.154 1.00 0.00 O ATOM 531 ND2 ASN A 34 2.900 -4.542 7.598 1.00 0.00 N ATOM 0 H ASN A 34 0.290 -2.271 4.485 1.00 0.00 H new ATOM 0 HA ASN A 34 2.806 -1.604 5.816 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.232 -3.803 5.926 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.256 -4.279 4.586 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.590 -4.825 8.294 1.00 0.00 H new ATOM 0 HD22 ASN A 34 1.905 -4.652 7.792 1.00 0.00 H new ATOM 538 N ARG A 35 4.471 -1.979 3.940 1.00 0.00 N ATOM 539 CA ARG A 35 5.392 -1.873 2.813 1.00 0.00 C ATOM 540 C ARG A 35 5.853 -3.251 2.336 1.00 0.00 C ATOM 541 O ARG A 35 6.832 -3.363 1.598 1.00 0.00 O ATOM 542 CB ARG A 35 6.603 -1.020 3.202 1.00 0.00 C ATOM 543 CG ARG A 35 6.727 0.262 2.394 1.00 0.00 C ATOM 544 CD ARG A 35 8.104 0.398 1.765 1.00 0.00 C ATOM 545 NE ARG A 35 8.378 -0.675 0.812 1.00 0.00 N ATOM 546 CZ ARG A 35 9.490 -0.753 0.082 1.00 0.00 C ATOM 547 NH1 ARG A 35 10.433 0.174 0.196 1.00 0.00 N ATOM 548 NH2 ARG A 35 9.659 -1.762 -0.761 1.00 0.00 N ATOM 0 H ARG A 35 4.923 -1.977 4.855 1.00 0.00 H new ATOM 0 HA ARG A 35 4.861 -1.393 1.991 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.535 -0.768 4.260 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.510 -1.611 3.073 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.967 0.275 1.613 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.535 1.119 3.039 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.178 1.360 1.259 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.863 0.390 2.548 1.00 0.00 H new ATOM 0 HE ARG A 35 7.677 -1.407 0.699 1.00 0.00 H new ATOM 0 HH11 ARG A 35 10.308 0.951 0.845 1.00 0.00 H new ATOM 0 HH12 ARG A 35 11.282 0.109 -0.365 1.00 0.00 H new ATOM 0 HH21 ARG A 35 8.938 -2.478 -0.851 1.00 0.00 H new ATOM 0 HH22 ARG A 35 10.510 -1.822 -1.320 1.00 0.00 H new ATOM 562 N ASN A 36 5.145 -4.296 2.756 1.00 0.00 N ATOM 563 CA ASN A 36 5.487 -5.656 2.365 1.00 0.00 C ATOM 564 C ASN A 36 4.225 -6.464 2.073 1.00 0.00 C ATOM 565 O ASN A 36 4.251 -7.695 2.060 1.00 0.00 O ATOM 566 CB ASN A 36 6.297 -6.332 3.471 1.00 0.00 C ATOM 567 CG ASN A 36 7.231 -7.395 2.933 1.00 0.00 C ATOM 568 OD1 ASN A 36 7.234 -8.533 3.402 1.00 0.00 O ATOM 569 ND2 ASN A 36 8.035 -7.028 1.942 1.00 0.00 N ATOM 0 H ASN A 36 4.331 -4.225 3.367 1.00 0.00 H new ATOM 0 HA ASN A 36 6.089 -5.614 1.458 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.877 -5.579 4.005 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.616 -6.782 4.193 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.688 -7.700 1.540 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.999 -6.074 1.583 1.00 0.00 H new ATOM 576 N GLN A 37 3.121 -5.759 1.849 1.00 0.00 N ATOM 577 CA GLN A 37 1.846 -6.393 1.565 1.00 0.00 C ATOM 578 C GLN A 37 1.219 -5.804 0.305 1.00 0.00 C ATOM 579 O GLN A 37 1.675 -4.782 -0.206 1.00 0.00 O ATOM 580 CB GLN A 37 0.908 -6.213 2.758 1.00 0.00 C ATOM 581 CG GLN A 37 0.305 -7.515 3.249 1.00 0.00 C ATOM 582 CD GLN A 37 0.092 -7.532 4.749 1.00 0.00 C ATOM 583 OE1 GLN A 37 -0.149 -6.493 5.366 1.00 0.00 O ATOM 584 NE2 GLN A 37 0.179 -8.714 5.347 1.00 0.00 N ATOM 0 H GLN A 37 3.088 -4.740 1.860 1.00 0.00 H new ATOM 0 HA GLN A 37 2.012 -7.457 1.395 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.456 -5.744 3.575 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.105 -5.531 2.480 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.649 -7.680 2.749 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.958 -8.341 2.970 1.00 0.00 H new ATOM 0 HE21 GLN A 37 0.380 -9.550 4.798 1.00 0.00 H new ATOM 0 HE22 GLN A 37 0.044 -8.786 6.355 1.00 0.00 H new ATOM 593 N LYS A 38 0.173 -6.456 -0.192 1.00 0.00 N ATOM 594 CA LYS A 38 -0.511 -5.993 -1.395 1.00 0.00 C ATOM 595 C LYS A 38 -1.998 -5.792 -1.138 1.00 0.00 C ATOM 596 O LYS A 38 -2.609 -6.522 -0.356 1.00 0.00 O ATOM 597 CB LYS A 38 -0.326 -6.984 -2.554 1.00 0.00 C ATOM 598 CG LYS A 38 0.349 -8.293 -2.166 1.00 0.00 C ATOM 599 CD LYS A 38 -0.116 -9.441 -3.051 1.00 0.00 C ATOM 600 CE LYS A 38 0.969 -9.875 -4.026 1.00 0.00 C ATOM 601 NZ LYS A 38 0.665 -9.449 -5.419 1.00 0.00 N ATOM 0 H LYS A 38 -0.219 -7.304 0.218 1.00 0.00 H new ATOM 0 HA LYS A 38 -0.065 -5.037 -1.670 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.303 -7.207 -2.984 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.263 -6.504 -3.335 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.431 -8.184 -2.247 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.129 -8.523 -1.124 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -0.405 -10.287 -2.428 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -1.003 -9.136 -3.606 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.925 -9.452 -3.717 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.075 -10.959 -3.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.428 -9.763 -6.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.235 -9.873 -5.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.589 -8.412 -5.456 1.00 0.00 H new ATOM 615 N CYS A 39 -2.578 -4.808 -1.815 1.00 0.00 N ATOM 616 CA CYS A 39 -3.998 -4.524 -1.674 1.00 0.00 C ATOM 617 C CYS A 39 -4.788 -5.262 -2.743 1.00 0.00 C ATOM 618 O CYS A 39 -4.865 -4.829 -3.894 1.00 0.00 O ATOM 619 CB CYS A 39 -4.263 -3.024 -1.764 1.00 0.00 C ATOM 620 SG CYS A 39 -6.018 -2.570 -1.582 1.00 0.00 S ATOM 0 H CYS A 39 -2.087 -4.195 -2.466 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.321 -4.870 -0.692 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.685 -2.516 -0.992 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.901 -2.658 -2.725 1.00 0.00 H new ATOM 625 N CYS A 40 -5.357 -6.390 -2.354 1.00 0.00 N ATOM 626 CA CYS A 40 -6.127 -7.219 -3.258 1.00 0.00 C ATOM 627 C CYS A 40 -7.623 -6.980 -3.083 1.00 0.00 C ATOM 628 O CYS A 40 -8.062 -6.447 -2.064 1.00 0.00 O ATOM 629 CB CYS A 40 -5.796 -8.682 -2.990 1.00 0.00 C ATOM 630 SG CYS A 40 -4.270 -9.260 -3.798 1.00 0.00 S ATOM 0 H CYS A 40 -5.297 -6.754 -1.403 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.867 -6.960 -4.284 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.703 -8.831 -1.914 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.629 -9.299 -3.327 1.00 0.00 H new ATOM 635 N GLU A 41 -8.401 -7.376 -4.085 1.00 0.00 N ATOM 636 CA GLU A 41 -9.848 -7.204 -4.043 1.00 0.00 C ATOM 637 C GLU A 41 -10.454 -7.956 -2.862 1.00 0.00 C ATOM 638 O GLU A 41 -11.072 -7.356 -1.983 1.00 0.00 O ATOM 639 CB GLU A 41 -10.479 -7.685 -5.352 1.00 0.00 C ATOM 640 CG GLU A 41 -11.534 -6.739 -5.903 1.00 0.00 C ATOM 641 CD GLU A 41 -12.725 -7.471 -6.492 1.00 0.00 C ATOM 642 OE1 GLU A 41 -13.155 -8.481 -5.897 1.00 0.00 O ATOM 643 OE2 GLU A 41 -13.226 -7.033 -7.549 1.00 0.00 O ATOM 0 H GLU A 41 -8.053 -7.818 -4.936 1.00 0.00 H new ATOM 0 HA GLU A 41 -10.058 -6.142 -3.917 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.695 -7.815 -6.098 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.930 -8.664 -5.190 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -11.876 -6.079 -5.106 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -11.085 -6.107 -6.670 1.00 0.00 H new ATOM 650 N TYR A 42 -10.272 -9.273 -2.849 1.00 0.00 N ATOM 651 CA TYR A 42 -10.800 -10.106 -1.776 1.00 0.00 C ATOM 652 C TYR A 42 -9.676 -10.860 -1.069 1.00 0.00 C ATOM 653 O TYR A 42 -9.583 -10.755 0.172 1.00 0.00 O ATOM 654 CB TYR A 42 -11.829 -11.095 -2.328 1.00 0.00 C ATOM 655 CG TYR A 42 -13.254 -10.759 -1.950 1.00 0.00 C ATOM 656 CD1 TYR A 42 -13.600 -10.500 -0.630 1.00 0.00 C ATOM 657 CD2 TYR A 42 -14.253 -10.699 -2.914 1.00 0.00 C ATOM 658 CE1 TYR A 42 -14.901 -10.191 -0.281 1.00 0.00 C ATOM 659 CE2 TYR A 42 -15.557 -10.391 -2.573 1.00 0.00 C ATOM 660 CZ TYR A 42 -15.874 -10.138 -1.255 1.00 0.00 C ATOM 661 OH TYR A 42 -17.172 -9.831 -0.912 1.00 0.00 O ATOM 662 OXT TYR A 42 -8.900 -11.550 -1.763 1.00 0.00 O ATOM 0 H TYR A 42 -9.763 -9.785 -3.569 1.00 0.00 H new ATOM 0 HA TYR A 42 -11.288 -9.455 -1.050 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -11.747 -11.123 -3.415 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.591 -12.095 -1.964 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.840 -10.541 0.136 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -14.007 -10.896 -3.947 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.154 -9.992 0.750 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -16.322 -10.349 -3.334 1.00 0.00 H new ATOM 0 HH TYR A 42 -17.732 -9.834 -1.716 1.00 0.00 H new TER 672 TYR A 42