USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 282 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+ -172:sc= 0 (180deg=-0.0295) USER MOD Set 1.2: A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 8 THR OG1 : rot 85:sc= 0.56 USER MOD Set 2.2: A 12 GLN : amide:sc= 0.312 K(o=0.87,f=-1.7) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.335 (180deg=-0.335) USER MOD Single : A 3 THR OG1 : rot -65:sc= 1.05 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0364 USER MOD Single : A 10 SER OG : rot 180:sc= -0.143 USER MOD Single : A 11 ASN : amide:sc= -0.831 K(o=-0.83,f=-1.9) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 168:sc= -0.0292 (180deg=-0.401) USER MOD Single : A 21 HIS : no HD1:sc= -2.91 X(o=-2.9,f=-2.8) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot -89:sc= 1.31 USER MOD Single : A 24 ASN : amide:sc= -1.26 K(o=-1.3,f=0.25) USER MOD Single : A 30 ASN : amide:sc= -0.227 K(o=-0.23,f=0.8) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 30:sc= -0.0296 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 2.554 3.375 0.777 1.00 1.00 N HETATM 2 CA PCA A 1 2.318 2.321 -0.237 1.00 1.00 C HETATM 3 CB PCA A 1 1.704 1.185 0.587 1.00 1.00 C HETATM 4 CG PCA A 1 2.416 1.368 1.934 1.00 1.00 C HETATM 5 CD PCA A 1 2.610 2.890 1.985 1.00 1.00 C HETATM 6 OE PCA A 1 2.788 3.523 3.007 1.00 1.00 O HETATM 7 C PCA A 1 1.437 2.854 -1.378 1.00 1.00 C HETATM 8 O PCA A 1 0.244 2.624 -1.420 1.00 1.00 O HETATM 0 H2 PCA A 1 3.151 2.996 1.540 1.00 1.00 H new HETATM 0 HA PCA A 1 3.209 1.975 -0.762 1.00 1.00 H new HETATM 0 HB2 PCA A 1 0.622 1.282 0.678 1.00 1.00 H new HETATM 0 HB3 PCA A 1 1.901 0.207 0.148 1.00 1.00 H new HETATM 0 HG2 PCA A 1 1.814 1.005 2.767 1.00 1.00 H new HETATM 0 HG3 PCA A 1 3.365 0.834 1.970 1.00 1.00 H new ATOM 15 N PHE A 2 2.069 3.561 -2.281 1.00 1.00 N ATOM 16 CA PHE A 2 1.356 4.147 -3.447 1.00 1.00 C ATOM 17 C PHE A 2 1.021 3.076 -4.493 1.00 1.00 C ATOM 18 O PHE A 2 1.651 2.037 -4.547 1.00 1.00 O ATOM 19 CB PHE A 2 2.271 5.245 -4.037 1.00 1.00 C ATOM 20 CG PHE A 2 1.619 5.987 -5.209 1.00 1.00 C ATOM 21 CD1 PHE A 2 0.438 6.650 -5.000 1.00 1.00 C ATOM 22 CD2 PHE A 2 2.194 6.008 -6.466 1.00 1.00 C ATOM 23 CE1 PHE A 2 -0.179 7.337 -6.024 1.00 1.00 C ATOM 24 CE2 PHE A 2 1.584 6.692 -7.497 1.00 1.00 C ATOM 25 CZ PHE A 2 0.396 7.357 -7.277 1.00 1.00 C ATOM 0 H PHE A 2 3.069 3.758 -2.254 1.00 1.00 H new ATOM 0 HA PHE A 2 0.403 4.574 -3.135 1.00 1.00 H new ATOM 0 HB2 PHE A 2 2.525 5.960 -3.255 1.00 1.00 H new ATOM 0 HB3 PHE A 2 3.205 4.794 -4.372 1.00 1.00 H new ATOM 0 HD1 PHE A 2 -0.016 6.634 -4.020 1.00 1.00 H new ATOM 0 HD2 PHE A 2 3.124 5.487 -6.641 1.00 1.00 H new ATOM 0 HE1 PHE A 2 -1.109 7.857 -5.845 1.00 1.00 H new ATOM 0 HE2 PHE A 2 2.037 6.707 -8.477 1.00 1.00 H new ATOM 0 HZ PHE A 2 -0.083 7.892 -8.084 1.00 1.00 H new ATOM 35 N THR A 3 0.028 3.382 -5.291 1.00 1.00 N ATOM 36 CA THR A 3 -0.434 2.460 -6.368 1.00 1.00 C ATOM 37 C THR A 3 -0.371 3.175 -7.711 1.00 1.00 C ATOM 38 O THR A 3 -0.055 4.345 -7.796 1.00 1.00 O ATOM 39 CB THR A 3 -1.894 2.017 -6.092 1.00 1.00 C ATOM 40 OG1 THR A 3 -2.672 3.203 -6.016 1.00 1.00 O ATOM 41 CG2 THR A 3 -2.038 1.359 -4.705 1.00 1.00 C ATOM 0 H THR A 3 -0.494 4.257 -5.237 1.00 1.00 H new ATOM 0 HA THR A 3 0.212 1.582 -6.388 1.00 1.00 H new ATOM 0 HB THR A 3 -2.197 1.318 -6.872 1.00 1.00 H new ATOM 0 HG1 THR A 3 -2.389 3.731 -5.241 1.00 1.00 H new ATOM 0 HG21 THR A 3 -3.075 1.062 -4.549 1.00 1.00 H new ATOM 0 HG22 THR A 3 -1.397 0.479 -4.651 1.00 1.00 H new ATOM 0 HG23 THR A 3 -1.744 2.070 -3.933 1.00 1.00 H new ATOM 49 N GLN A 4 -0.691 2.414 -8.719 1.00 1.00 N ATOM 50 CA GLN A 4 -0.699 2.906 -10.110 1.00 1.00 C ATOM 51 C GLN A 4 -2.177 2.895 -10.551 1.00 1.00 C ATOM 52 O GLN A 4 -2.507 2.602 -11.684 1.00 1.00 O ATOM 53 CB GLN A 4 0.185 1.942 -10.926 1.00 1.00 C ATOM 54 CG GLN A 4 0.437 2.523 -12.317 1.00 1.00 C ATOM 55 CD GLN A 4 1.362 1.590 -13.109 1.00 1.00 C ATOM 56 OE1 GLN A 4 1.037 0.450 -13.377 1.00 1.00 O ATOM 57 NE2 GLN A 4 2.524 2.035 -13.502 1.00 1.00 N ATOM 0 H GLN A 4 -0.957 1.434 -8.623 1.00 1.00 H new ATOM 0 HA GLN A 4 -0.303 3.913 -10.243 1.00 1.00 H new ATOM 0 HB2 GLN A 4 1.133 1.780 -10.412 1.00 1.00 H new ATOM 0 HB3 GLN A 4 -0.302 0.971 -11.010 1.00 1.00 H new ATOM 0 HG2 GLN A 4 -0.508 2.648 -12.846 1.00 1.00 H new ATOM 0 HG3 GLN A 4 0.888 3.512 -12.232 1.00 1.00 H new ATOM 0 HE21 GLN A 4 2.805 2.990 -13.282 1.00 1.00 H new ATOM 0 HE22 GLN A 4 3.151 1.427 -14.029 1.00 1.00 H new ATOM 66 N GLU A 5 -3.023 3.225 -9.604 1.00 1.00 N ATOM 67 CA GLU A 5 -4.498 3.271 -9.857 1.00 1.00 C ATOM 68 C GLU A 5 -4.985 4.701 -9.559 1.00 1.00 C ATOM 69 O GLU A 5 -4.325 5.458 -8.867 1.00 1.00 O ATOM 70 CB GLU A 5 -5.199 2.264 -8.920 1.00 1.00 C ATOM 71 CG GLU A 5 -6.285 1.419 -9.641 1.00 1.00 C ATOM 72 CD GLU A 5 -7.358 2.301 -10.308 1.00 1.00 C ATOM 73 OE1 GLU A 5 -8.310 2.626 -9.617 1.00 1.00 O ATOM 74 OE2 GLU A 5 -7.168 2.610 -11.474 1.00 1.00 O ATOM 0 H GLU A 5 -2.749 3.468 -8.652 1.00 1.00 H new ATOM 0 HA GLU A 5 -4.727 3.009 -10.890 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -4.453 1.596 -8.490 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -5.657 2.805 -8.092 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -5.813 0.790 -10.396 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -6.761 0.751 -8.922 1.00 1.00 H new ATOM 81 N SER A 6 -6.138 5.014 -10.092 1.00 1.00 N ATOM 82 CA SER A 6 -6.767 6.330 -9.923 1.00 1.00 C ATOM 83 C SER A 6 -7.906 6.321 -8.908 1.00 1.00 C ATOM 84 O SER A 6 -8.442 5.289 -8.553 1.00 1.00 O ATOM 85 CB SER A 6 -7.273 6.757 -11.286 1.00 1.00 C ATOM 86 OG SER A 6 -8.105 5.687 -11.717 1.00 1.00 O ATOM 0 H SER A 6 -6.684 4.368 -10.663 1.00 1.00 H new ATOM 0 HA SER A 6 -6.031 7.030 -9.529 1.00 1.00 H new ATOM 0 HB2 SER A 6 -7.830 7.692 -11.226 1.00 1.00 H new ATOM 0 HB3 SER A 6 -6.449 6.921 -11.980 1.00 1.00 H new ATOM 0 HG SER A 6 -8.474 5.895 -12.601 1.00 1.00 H new ATOM 92 N CYS A 7 -8.217 7.515 -8.483 1.00 1.00 N ATOM 93 CA CYS A 7 -9.303 7.740 -7.485 1.00 1.00 C ATOM 94 C CYS A 7 -10.103 8.983 -7.841 1.00 1.00 C ATOM 95 O CYS A 7 -9.752 9.771 -8.697 1.00 1.00 O ATOM 96 CB CYS A 7 -8.664 7.901 -6.116 1.00 1.00 C ATOM 97 SG CYS A 7 -7.525 9.293 -5.948 1.00 1.00 S ATOM 0 H CYS A 7 -7.751 8.367 -8.794 1.00 1.00 H new ATOM 0 HA CYS A 7 -9.987 6.891 -7.483 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -9.456 8.011 -5.375 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -8.127 6.984 -5.875 1.00 1.00 H new ATOM 102 N THR A 8 -11.179 9.072 -7.122 1.00 1.00 N ATOM 103 CA THR A 8 -12.155 10.185 -7.236 1.00 1.00 C ATOM 104 C THR A 8 -12.155 10.789 -5.832 1.00 1.00 C ATOM 105 O THR A 8 -12.111 11.992 -5.656 1.00 1.00 O ATOM 106 CB THR A 8 -13.533 9.631 -7.588 1.00 1.00 C ATOM 107 OG1 THR A 8 -13.342 8.928 -8.809 1.00 1.00 O ATOM 108 CG2 THR A 8 -14.532 10.761 -7.912 1.00 1.00 C ATOM 0 H THR A 8 -11.435 8.378 -6.420 1.00 1.00 H new ATOM 0 HA THR A 8 -11.907 10.911 -8.010 1.00 1.00 H new ATOM 0 HB THR A 8 -13.918 9.037 -6.759 1.00 1.00 H new ATOM 0 HG1 THR A 8 -13.037 8.017 -8.617 1.00 1.00 H new ATOM 0 HG21 THR A 8 -15.502 10.329 -8.158 1.00 1.00 H new ATOM 0 HG22 THR A 8 -14.635 11.415 -7.046 1.00 1.00 H new ATOM 0 HG23 THR A 8 -14.166 11.338 -8.761 1.00 1.00 H new ATOM 116 N ALA A 9 -12.207 9.889 -4.880 1.00 1.00 N ATOM 117 CA ALA A 9 -12.216 10.262 -3.433 1.00 1.00 C ATOM 118 C ALA A 9 -11.276 9.346 -2.638 1.00 1.00 C ATOM 119 O ALA A 9 -10.801 8.350 -3.148 1.00 1.00 O ATOM 120 CB ALA A 9 -13.651 10.128 -2.917 1.00 1.00 C ATOM 0 H ALA A 9 -12.245 8.884 -5.053 1.00 1.00 H new ATOM 0 HA ALA A 9 -11.866 11.287 -3.309 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -13.684 10.395 -1.861 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -14.304 10.794 -3.481 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -13.988 9.099 -3.042 1.00 1.00 H new ATOM 126 N SER A 10 -11.042 9.719 -1.403 1.00 1.00 N ATOM 127 CA SER A 10 -10.158 8.929 -0.499 1.00 1.00 C ATOM 128 C SER A 10 -10.961 7.662 -0.179 1.00 1.00 C ATOM 129 O SER A 10 -10.468 6.549 -0.188 1.00 1.00 O ATOM 130 CB SER A 10 -9.882 9.737 0.776 1.00 1.00 C ATOM 131 OG SER A 10 -9.087 8.868 1.571 1.00 1.00 O ATOM 0 H SER A 10 -11.437 10.557 -0.977 1.00 1.00 H new ATOM 0 HA SER A 10 -9.192 8.692 -0.946 1.00 1.00 H new ATOM 0 HB2 SER A 10 -9.357 10.666 0.554 1.00 1.00 H new ATOM 0 HB3 SER A 10 -10.807 10.008 1.285 1.00 1.00 H new ATOM 0 HG SER A 10 -8.861 9.312 2.415 1.00 1.00 H new ATOM 137 N ASN A 11 -12.211 7.927 0.097 1.00 1.00 N ATOM 138 CA ASN A 11 -13.201 6.872 0.431 1.00 1.00 C ATOM 139 C ASN A 11 -13.190 5.775 -0.635 1.00 1.00 C ATOM 140 O ASN A 11 -13.413 4.612 -0.361 1.00 1.00 O ATOM 141 CB ASN A 11 -14.576 7.532 0.532 1.00 1.00 C ATOM 142 CG ASN A 11 -15.642 6.532 1.005 1.00 1.00 C ATOM 143 OD1 ASN A 11 -15.954 5.564 0.340 1.00 1.00 O ATOM 144 ND2 ASN A 11 -16.223 6.732 2.155 1.00 1.00 N ATOM 0 H ASN A 11 -12.596 8.871 0.103 1.00 1.00 H new ATOM 0 HA ASN A 11 -12.951 6.400 1.381 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -14.529 8.371 1.226 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -14.860 7.937 -0.439 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -16.932 6.079 2.489 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -15.968 7.541 2.721 1.00 1.00 H new ATOM 151 N GLN A 12 -12.915 6.220 -1.833 1.00 1.00 N ATOM 152 CA GLN A 12 -12.854 5.326 -3.012 1.00 1.00 C ATOM 153 C GLN A 12 -11.445 4.738 -3.108 1.00 1.00 C ATOM 154 O GLN A 12 -11.283 3.594 -3.482 1.00 1.00 O ATOM 155 CB GLN A 12 -13.172 6.156 -4.251 1.00 1.00 C ATOM 156 CG GLN A 12 -13.389 5.262 -5.483 1.00 1.00 C ATOM 157 CD GLN A 12 -13.532 6.179 -6.698 1.00 1.00 C ATOM 158 OE1 GLN A 12 -12.560 6.679 -7.229 1.00 1.00 O ATOM 159 NE2 GLN A 12 -14.722 6.435 -7.168 1.00 1.00 N ATOM 0 H GLN A 12 -12.725 7.200 -2.042 1.00 1.00 H new ATOM 0 HA GLN A 12 -13.571 4.510 -2.927 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -14.066 6.754 -4.071 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -12.356 6.852 -4.444 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -12.549 4.580 -5.614 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -14.281 4.648 -5.359 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -15.544 6.020 -6.729 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -14.830 7.050 -7.974 1.00 1.00 H new ATOM 168 N CYS A 13 -10.471 5.546 -2.762 1.00 1.00 N ATOM 169 CA CYS A 13 -9.043 5.085 -2.813 1.00 1.00 C ATOM 170 C CYS A 13 -8.889 3.840 -1.936 1.00 1.00 C ATOM 171 O CYS A 13 -8.079 2.979 -2.211 1.00 1.00 O ATOM 172 CB CYS A 13 -8.116 6.205 -2.309 1.00 1.00 C ATOM 173 SG CYS A 13 -6.358 5.829 -2.094 1.00 1.00 S ATOM 0 H CYS A 13 -10.602 6.507 -2.446 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.770 4.842 -3.840 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.195 7.041 -3.004 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -8.502 6.551 -1.350 1.00 1.00 H new ATOM 178 N TRP A 14 -9.686 3.798 -0.898 1.00 1.00 N ATOM 179 CA TRP A 14 -9.662 2.647 0.049 1.00 1.00 C ATOM 180 C TRP A 14 -9.865 1.340 -0.720 1.00 1.00 C ATOM 181 O TRP A 14 -9.185 0.361 -0.488 1.00 1.00 O ATOM 182 CB TRP A 14 -10.788 2.770 1.067 1.00 1.00 C ATOM 183 CG TRP A 14 -10.699 4.063 1.881 1.00 1.00 C ATOM 184 CD1 TRP A 14 -9.589 4.820 2.090 1.00 1.00 C ATOM 185 CD2 TRP A 14 -11.733 4.614 2.538 1.00 1.00 C ATOM 186 NE1 TRP A 14 -10.028 5.789 2.869 1.00 1.00 N ATOM 187 CE2 TRP A 14 -11.311 5.760 3.200 1.00 1.00 C ATOM 188 CE3 TRP A 14 -13.063 4.203 2.617 1.00 1.00 C ATOM 189 CZ2 TRP A 14 -12.220 6.499 3.952 1.00 1.00 C ATOM 190 CZ3 TRP A 14 -13.972 4.942 3.367 1.00 1.00 C ATOM 191 CH2 TRP A 14 -13.550 6.090 4.036 1.00 1.00 C ATOM 0 H TRP A 14 -10.362 4.525 -0.665 1.00 1.00 H new ATOM 0 HA TRP A 14 -8.698 2.648 0.558 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -11.747 2.734 0.550 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -10.758 1.915 1.743 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -8.590 4.665 1.710 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -9.408 6.528 3.202 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -13.387 3.313 2.097 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -11.895 7.389 4.470 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -15.003 4.627 3.431 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -14.255 6.663 4.620 1.00 1.00 H new ATOM 202 N SER A 15 -10.818 1.401 -1.617 1.00 1.00 N ATOM 203 CA SER A 15 -11.180 0.243 -2.470 1.00 1.00 C ATOM 204 C SER A 15 -9.973 -0.214 -3.285 1.00 1.00 C ATOM 205 O SER A 15 -9.690 -1.394 -3.367 1.00 1.00 O ATOM 206 CB SER A 15 -12.329 0.651 -3.411 1.00 1.00 C ATOM 207 OG SER A 15 -12.652 -0.548 -4.102 1.00 1.00 O ATOM 0 H SER A 15 -11.374 2.238 -1.793 1.00 1.00 H new ATOM 0 HA SER A 15 -11.500 -0.585 -1.838 1.00 1.00 H new ATOM 0 HB2 SER A 15 -13.184 1.033 -2.854 1.00 1.00 H new ATOM 0 HB3 SER A 15 -12.020 1.437 -4.100 1.00 1.00 H new ATOM 0 HG SER A 15 -13.385 -0.377 -4.729 1.00 1.00 H new ATOM 213 N ILE A 16 -9.301 0.750 -3.861 1.00 1.00 N ATOM 214 CA ILE A 16 -8.093 0.441 -4.689 1.00 1.00 C ATOM 215 C ILE A 16 -7.083 -0.271 -3.791 1.00 1.00 C ATOM 216 O ILE A 16 -6.530 -1.285 -4.157 1.00 1.00 O ATOM 217 CB ILE A 16 -7.487 1.752 -5.253 1.00 1.00 C ATOM 218 CG1 ILE A 16 -8.296 2.291 -6.472 1.00 1.00 C ATOM 219 CG2 ILE A 16 -6.008 1.561 -5.683 1.00 1.00 C ATOM 220 CD1 ILE A 16 -9.719 2.728 -6.089 1.00 1.00 C ATOM 0 H ILE A 16 -9.536 1.740 -3.794 1.00 1.00 H new ATOM 0 HA ILE A 16 -8.359 -0.195 -5.533 1.00 1.00 H new ATOM 0 HB ILE A 16 -7.537 2.479 -4.442 1.00 1.00 H new ATOM 0 HG12 ILE A 16 -7.766 3.136 -6.910 1.00 1.00 H new ATOM 0 HG13 ILE A 16 -8.351 1.517 -7.238 1.00 1.00 H new ATOM 0 HG21 ILE A 16 -5.618 2.501 -6.073 1.00 1.00 H new ATOM 0 HG22 ILE A 16 -5.416 1.252 -4.822 1.00 1.00 H new ATOM 0 HG23 ILE A 16 -5.950 0.796 -6.457 1.00 1.00 H new ATOM 0 HD11 ILE A 16 -10.238 3.095 -6.975 1.00 1.00 H new ATOM 0 HD12 ILE A 16 -10.262 1.878 -5.676 1.00 1.00 H new ATOM 0 HD13 ILE A 16 -9.668 3.522 -5.344 1.00 1.00 H new ATOM 232 N CYS A 17 -6.883 0.295 -2.633 1.00 1.00 N ATOM 233 CA CYS A 17 -5.922 -0.302 -1.665 1.00 1.00 C ATOM 234 C CYS A 17 -6.411 -1.665 -1.186 1.00 1.00 C ATOM 235 O CYS A 17 -5.614 -2.506 -0.841 1.00 1.00 O ATOM 236 CB CYS A 17 -5.758 0.648 -0.476 1.00 1.00 C ATOM 237 SG CYS A 17 -5.058 2.267 -0.867 1.00 1.00 S ATOM 0 H CYS A 17 -7.345 1.147 -2.315 1.00 1.00 H new ATOM 0 HA CYS A 17 -4.961 -0.445 -2.158 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -6.734 0.795 -0.013 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -5.122 0.166 0.267 1.00 1.00 H new ATOM 242 N LYS A 18 -7.702 -1.848 -1.187 1.00 1.00 N ATOM 243 CA LYS A 18 -8.313 -3.129 -0.742 1.00 1.00 C ATOM 244 C LYS A 18 -8.113 -4.229 -1.790 1.00 1.00 C ATOM 245 O LYS A 18 -8.041 -5.391 -1.439 1.00 1.00 O ATOM 246 CB LYS A 18 -9.798 -2.850 -0.492 1.00 1.00 C ATOM 247 CG LYS A 18 -10.504 -4.091 0.100 1.00 1.00 C ATOM 248 CD LYS A 18 -12.008 -3.798 0.348 1.00 1.00 C ATOM 249 CE LYS A 18 -12.750 -3.469 -0.971 1.00 1.00 C ATOM 250 NZ LYS A 18 -12.604 -4.583 -1.951 1.00 1.00 N ATOM 0 H LYS A 18 -8.376 -1.143 -1.486 1.00 1.00 H new ATOM 0 HA LYS A 18 -7.837 -3.491 0.169 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -9.903 -2.007 0.191 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -10.280 -2.565 -1.427 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -10.400 -4.935 -0.582 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -10.024 -4.377 1.036 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -12.474 -4.662 0.823 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -12.107 -2.962 1.040 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -13.806 -3.295 -0.766 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -12.352 -2.548 -1.398 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -13.266 -4.440 -2.740 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -11.630 -4.600 -2.315 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -12.814 -5.487 -1.482 1.00 1.00 H new ATOM 264 N ARG A 19 -8.033 -3.843 -3.038 1.00 1.00 N ATOM 265 CA ARG A 19 -7.839 -4.837 -4.122 1.00 1.00 C ATOM 266 C ARG A 19 -6.362 -4.894 -4.554 1.00 1.00 C ATOM 267 O ARG A 19 -5.976 -5.760 -5.315 1.00 1.00 O ATOM 268 CB ARG A 19 -8.781 -4.433 -5.267 1.00 1.00 C ATOM 269 CG ARG A 19 -8.421 -3.093 -5.921 1.00 1.00 C ATOM 270 CD ARG A 19 -9.587 -2.610 -6.794 1.00 1.00 C ATOM 271 NE ARG A 19 -10.725 -2.280 -5.883 1.00 1.00 N ATOM 272 CZ ARG A 19 -11.878 -2.879 -6.001 1.00 1.00 C ATOM 273 NH1 ARG A 19 -12.554 -2.752 -7.110 1.00 1.00 N ATOM 274 NH2 ARG A 19 -12.318 -3.586 -4.996 1.00 1.00 N ATOM 0 H ARG A 19 -8.095 -2.873 -3.349 1.00 1.00 H new ATOM 0 HA ARG A 19 -8.082 -5.846 -3.790 1.00 1.00 H new ATOM 0 HB2 ARG A 19 -8.768 -5.213 -6.028 1.00 1.00 H new ATOM 0 HB3 ARG A 19 -9.800 -4.378 -4.884 1.00 1.00 H new ATOM 0 HG2 ARG A 19 -8.198 -2.352 -5.154 1.00 1.00 H new ATOM 0 HG3 ARG A 19 -7.522 -3.204 -6.528 1.00 1.00 H new ATOM 0 HD2 ARG A 19 -9.294 -1.735 -7.374 1.00 1.00 H new ATOM 0 HD3 ARG A 19 -9.878 -3.382 -7.506 1.00 1.00 H new ATOM 0 HE ARG A 19 -10.598 -1.575 -5.157 1.00 1.00 H new ATOM 0 HH11 ARG A 19 -12.180 -2.189 -7.874 1.00 1.00 H new ATOM 0 HH12 ARG A 19 -13.457 -3.216 -7.213 1.00 1.00 H new ATOM 0 HH21 ARG A 19 -11.763 -3.660 -4.143 1.00 1.00 H new ATOM 0 HH22 ARG A 19 -13.217 -4.064 -5.063 1.00 1.00 H new ATOM 288 N LEU A 20 -5.589 -3.962 -4.047 1.00 1.00 N ATOM 289 CA LEU A 20 -4.119 -3.877 -4.358 1.00 1.00 C ATOM 290 C LEU A 20 -3.300 -4.206 -3.114 1.00 1.00 C ATOM 291 O LEU A 20 -2.628 -5.218 -3.052 1.00 1.00 O ATOM 292 CB LEU A 20 -3.717 -2.433 -4.842 1.00 1.00 C ATOM 293 CG LEU A 20 -3.755 -2.335 -6.365 1.00 1.00 C ATOM 294 CD1 LEU A 20 -5.135 -2.565 -6.863 1.00 1.00 C ATOM 295 CD2 LEU A 20 -3.234 -0.974 -6.844 1.00 1.00 C ATOM 0 H LEU A 20 -5.923 -3.236 -3.413 1.00 1.00 H new ATOM 0 HA LEU A 20 -3.914 -4.594 -5.153 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -4.397 -1.699 -4.410 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -2.716 -2.191 -4.483 1.00 1.00 H new ATOM 0 HG LEU A 20 -3.102 -3.108 -6.770 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -5.146 -2.492 -7.950 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -5.469 -3.558 -6.563 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -5.804 -1.814 -6.442 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -3.272 -0.932 -7.933 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -3.854 -0.180 -6.428 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -2.204 -0.841 -6.512 1.00 1.00 H new ATOM 307 N HIS A 21 -3.400 -3.320 -2.161 1.00 1.00 N ATOM 308 CA HIS A 21 -2.661 -3.471 -0.867 1.00 1.00 C ATOM 309 C HIS A 21 -3.583 -3.928 0.283 1.00 1.00 C ATOM 310 O HIS A 21 -3.395 -3.537 1.416 1.00 1.00 O ATOM 311 CB HIS A 21 -2.012 -2.106 -0.498 1.00 1.00 C ATOM 312 CG HIS A 21 -1.057 -1.567 -1.564 1.00 1.00 C ATOM 313 ND1 HIS A 21 -0.237 -0.582 -1.389 1.00 1.00 N ATOM 314 CD2 HIS A 21 -0.846 -1.952 -2.868 1.00 1.00 C ATOM 315 CE1 HIS A 21 0.427 -0.369 -2.479 1.00 1.00 C ATOM 316 NE2 HIS A 21 0.080 -1.201 -3.429 1.00 1.00 N ATOM 0 H HIS A 21 -3.974 -2.479 -2.223 1.00 1.00 H new ATOM 0 HA HIS A 21 -1.901 -4.241 -1.001 1.00 1.00 H new ATOM 0 HB2 HIS A 21 -2.801 -1.374 -0.327 1.00 1.00 H new ATOM 0 HB3 HIS A 21 -1.469 -2.215 0.441 1.00 1.00 H new ATOM 0 HD2 HIS A 21 -1.367 -2.758 -3.363 1.00 1.00 H new ATOM 0 HE1 HIS A 21 1.176 0.401 -2.592 1.00 1.00 H new ATOM 0 HE2 HIS A 21 0.442 -1.255 -4.381 1.00 1.00 H new ATOM 324 N ASN A 22 -4.539 -4.757 -0.066 1.00 1.00 N ATOM 325 CA ASN A 22 -5.569 -5.352 0.852 1.00 1.00 C ATOM 326 C ASN A 22 -5.909 -4.548 2.126 1.00 1.00 C ATOM 327 O ASN A 22 -6.030 -5.093 3.208 1.00 1.00 O ATOM 328 CB ASN A 22 -5.062 -6.750 1.232 1.00 1.00 C ATOM 329 CG ASN A 22 -4.597 -7.482 -0.029 1.00 1.00 C ATOM 330 OD1 ASN A 22 -5.380 -7.900 -0.859 1.00 1.00 O ATOM 331 ND2 ASN A 22 -3.314 -7.640 -0.197 1.00 1.00 N ATOM 0 H ASN A 22 -4.653 -5.068 -1.031 1.00 1.00 H new ATOM 0 HA ASN A 22 -6.512 -5.359 0.305 1.00 1.00 H new ATOM 0 HB2 ASN A 22 -4.240 -6.670 1.943 1.00 1.00 H new ATOM 0 HB3 ASN A 22 -5.854 -7.315 1.723 1.00 1.00 H new ATOM 0 HD21 ASN A 22 -2.963 -8.116 -1.028 1.00 1.00 H new ATOM 0 HD22 ASN A 22 -2.661 -7.287 0.503 1.00 1.00 H new ATOM 338 N THR A 23 -6.051 -3.261 1.944 1.00 1.00 N ATOM 339 CA THR A 23 -6.383 -2.330 3.061 1.00 1.00 C ATOM 340 C THR A 23 -7.445 -1.296 2.663 1.00 1.00 C ATOM 341 O THR A 23 -7.770 -1.136 1.504 1.00 1.00 O ATOM 342 CB THR A 23 -5.084 -1.630 3.498 1.00 1.00 C ATOM 343 OG1 THR A 23 -4.437 -1.234 2.295 1.00 1.00 O ATOM 344 CG2 THR A 23 -4.143 -2.621 4.218 1.00 1.00 C ATOM 0 H THR A 23 -5.947 -2.804 1.038 1.00 1.00 H new ATOM 0 HA THR A 23 -6.809 -2.903 3.884 1.00 1.00 H new ATOM 0 HB THR A 23 -5.307 -0.801 4.170 1.00 1.00 H new ATOM 0 HG1 THR A 23 -3.857 -1.959 1.982 1.00 1.00 H new ATOM 0 HG21 THR A 23 -3.231 -2.104 4.518 1.00 1.00 H new ATOM 0 HG22 THR A 23 -4.642 -3.020 5.102 1.00 1.00 H new ATOM 0 HG23 THR A 23 -3.891 -3.439 3.543 1.00 1.00 H new ATOM 352 N ASN A 24 -7.942 -0.627 3.672 1.00 1.00 N ATOM 353 CA ASN A 24 -8.981 0.424 3.524 1.00 1.00 C ATOM 354 C ASN A 24 -8.431 1.732 4.123 1.00 1.00 C ATOM 355 O ASN A 24 -9.154 2.636 4.492 1.00 1.00 O ATOM 356 CB ASN A 24 -10.215 -0.076 4.261 1.00 1.00 C ATOM 357 CG ASN A 24 -11.478 0.709 3.871 1.00 1.00 C ATOM 358 OD1 ASN A 24 -11.649 1.865 4.201 1.00 1.00 O ATOM 359 ND2 ASN A 24 -12.392 0.110 3.158 1.00 1.00 N ATOM 0 H ASN A 24 -7.651 -0.779 4.638 1.00 1.00 H new ATOM 0 HA ASN A 24 -9.243 0.624 2.485 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -10.364 -1.133 4.042 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -10.054 0.008 5.336 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -13.237 0.613 2.885 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -12.262 -0.861 2.874 1.00 1.00 H new ATOM 366 N ARG A 25 -7.128 1.758 4.184 1.00 1.00 N ATOM 367 CA ARG A 25 -6.366 2.924 4.726 1.00 1.00 C ATOM 368 C ARG A 25 -5.637 3.606 3.562 1.00 1.00 C ATOM 369 O ARG A 25 -4.434 3.507 3.411 1.00 1.00 O ATOM 370 CB ARG A 25 -5.349 2.426 5.789 1.00 1.00 C ATOM 371 CG ARG A 25 -6.069 1.983 7.094 1.00 1.00 C ATOM 372 CD ARG A 25 -5.853 0.484 7.357 1.00 1.00 C ATOM 373 NE ARG A 25 -6.603 -0.288 6.326 1.00 1.00 N ATOM 374 CZ ARG A 25 -7.502 -1.163 6.691 1.00 1.00 C ATOM 375 NH1 ARG A 25 -8.581 -0.748 7.295 1.00 1.00 N ATOM 376 NH2 ARG A 25 -7.287 -2.423 6.434 1.00 1.00 N ATOM 0 H ARG A 25 -6.536 0.989 3.868 1.00 1.00 H new ATOM 0 HA ARG A 25 -7.040 3.637 5.201 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -4.777 1.591 5.385 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -4.637 3.220 6.015 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -5.692 2.562 7.937 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -7.136 2.193 7.015 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -4.791 0.241 7.315 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -6.201 0.220 8.356 1.00 1.00 H new ATOM 0 HE ARG A 25 -6.414 -0.133 5.336 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -8.713 0.247 7.476 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -9.292 -1.418 7.586 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -6.431 -2.707 5.957 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -7.975 -3.124 6.709 1.00 1.00 H new ATOM 390 N GLY A 26 -6.431 4.278 2.767 1.00 1.00 N ATOM 391 CA GLY A 26 -5.928 5.014 1.582 1.00 1.00 C ATOM 392 C GLY A 26 -6.308 6.494 1.594 1.00 1.00 C ATOM 393 O GLY A 26 -7.162 6.932 2.339 1.00 1.00 O ATOM 0 H GLY A 26 -7.440 4.345 2.901 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -4.843 4.923 1.538 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -6.323 4.550 0.678 1.00 1.00 H new ATOM 397 N LYS A 27 -5.624 7.202 0.734 1.00 1.00 N ATOM 398 CA LYS A 27 -5.792 8.660 0.544 1.00 1.00 C ATOM 399 C LYS A 27 -5.761 8.970 -0.971 1.00 1.00 C ATOM 400 O LYS A 27 -4.957 8.408 -1.689 1.00 1.00 O ATOM 401 CB LYS A 27 -4.634 9.297 1.350 1.00 1.00 C ATOM 402 CG LYS A 27 -4.383 10.743 0.958 1.00 1.00 C ATOM 403 CD LYS A 27 -5.651 11.582 1.178 1.00 1.00 C ATOM 404 CE LYS A 27 -5.522 12.798 0.297 1.00 1.00 C ATOM 405 NZ LYS A 27 -4.474 13.726 0.809 1.00 1.00 N ATOM 0 H LYS A 27 -4.916 6.795 0.124 1.00 1.00 H new ATOM 0 HA LYS A 27 -6.741 9.062 0.900 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -4.865 9.247 2.414 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -3.724 8.718 1.193 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -3.562 11.150 1.549 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -4.080 10.796 -0.088 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -6.543 11.011 0.921 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -5.748 11.871 2.225 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -5.274 12.490 -0.719 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -6.479 13.318 0.248 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -4.500 14.612 0.265 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -4.652 13.930 1.813 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -3.538 13.284 0.706 1.00 1.00 H new ATOM 419 N CYS A 28 -6.625 9.854 -1.410 1.00 1.00 N ATOM 420 CA CYS A 28 -6.701 10.245 -2.853 1.00 1.00 C ATOM 421 C CYS A 28 -6.061 11.609 -3.157 1.00 1.00 C ATOM 422 O CYS A 28 -6.463 12.616 -2.606 1.00 1.00 O ATOM 423 CB CYS A 28 -8.157 10.261 -3.215 1.00 1.00 C ATOM 424 SG CYS A 28 -8.578 10.677 -4.924 1.00 1.00 S ATOM 0 H CYS A 28 -7.298 10.333 -0.812 1.00 1.00 H new ATOM 0 HA CYS A 28 -6.134 9.527 -3.445 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -8.571 9.277 -2.995 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -8.660 10.972 -2.560 1.00 1.00 H new ATOM 429 N MET A 29 -5.086 11.596 -4.036 1.00 1.00 N ATOM 430 CA MET A 29 -4.363 12.842 -4.434 1.00 1.00 C ATOM 431 C MET A 29 -4.293 12.854 -5.955 1.00 1.00 C ATOM 432 O MET A 29 -3.949 11.840 -6.530 1.00 1.00 O ATOM 433 CB MET A 29 -2.937 12.825 -3.850 1.00 1.00 C ATOM 434 CG MET A 29 -3.004 12.635 -2.332 1.00 1.00 C ATOM 435 SD MET A 29 -1.456 12.770 -1.401 1.00 1.00 S ATOM 436 CE MET A 29 -1.432 14.569 -1.198 1.00 1.00 C ATOM 0 H MET A 29 -4.755 10.752 -4.504 1.00 1.00 H new ATOM 0 HA MET A 29 -4.878 13.727 -4.060 1.00 1.00 H new ATOM 0 HB2 MET A 29 -2.358 12.020 -4.302 1.00 1.00 H new ATOM 0 HB3 MET A 29 -2.425 13.758 -4.087 1.00 1.00 H new ATOM 0 HG2 MET A 29 -3.702 13.370 -1.932 1.00 1.00 H new ATOM 0 HG3 MET A 29 -3.430 11.651 -2.135 1.00 1.00 H new ATOM 0 HE1 MET A 29 -0.542 14.860 -0.640 1.00 1.00 H new ATOM 0 HE2 MET A 29 -1.418 15.046 -2.178 1.00 1.00 H new ATOM 0 HE3 MET A 29 -2.321 14.886 -0.653 1.00 1.00 H new ATOM 446 N ASN A 30 -4.605 13.986 -6.545 1.00 1.00 N ATOM 447 CA ASN A 30 -4.591 14.171 -8.039 1.00 1.00 C ATOM 448 C ASN A 30 -5.007 12.847 -8.699 1.00 1.00 C ATOM 449 O ASN A 30 -4.245 12.188 -9.378 1.00 1.00 O ATOM 450 CB ASN A 30 -3.157 14.600 -8.451 1.00 1.00 C ATOM 451 CG ASN A 30 -3.116 15.011 -9.934 1.00 1.00 C ATOM 452 OD1 ASN A 30 -3.325 14.218 -10.831 1.00 1.00 O ATOM 453 ND2 ASN A 30 -2.848 16.252 -10.233 1.00 1.00 N ATOM 0 H ASN A 30 -4.880 14.824 -6.032 1.00 1.00 H new ATOM 0 HA ASN A 30 -5.291 14.941 -8.363 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -2.828 15.432 -7.829 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -2.462 13.778 -8.277 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -2.816 16.546 -11.209 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -2.671 16.929 -9.491 1.00 1.00 H new ATOM 460 N LYS A 31 -6.252 12.542 -8.434 1.00 1.00 N ATOM 461 CA LYS A 31 -6.966 11.332 -8.903 1.00 1.00 C ATOM 462 C LYS A 31 -6.067 10.099 -9.059 1.00 1.00 C ATOM 463 O LYS A 31 -6.096 9.379 -10.038 1.00 1.00 O ATOM 464 CB LYS A 31 -7.689 11.652 -10.254 1.00 1.00 C ATOM 465 CG LYS A 31 -6.760 12.240 -11.345 1.00 1.00 C ATOM 466 CD LYS A 31 -6.660 13.779 -11.213 1.00 1.00 C ATOM 467 CE LYS A 31 -7.961 14.450 -11.687 1.00 1.00 C ATOM 468 NZ LYS A 31 -7.883 15.914 -11.432 1.00 1.00 N ATOM 0 H LYS A 31 -6.842 13.144 -7.860 1.00 1.00 H new ATOM 0 HA LYS A 31 -7.689 11.073 -8.130 1.00 1.00 H new ATOM 0 HB2 LYS A 31 -8.146 10.738 -10.635 1.00 1.00 H new ATOM 0 HB3 LYS A 31 -8.498 12.357 -10.063 1.00 1.00 H new ATOM 0 HG2 LYS A 31 -5.767 11.798 -11.260 1.00 1.00 H new ATOM 0 HG3 LYS A 31 -7.141 11.979 -12.332 1.00 1.00 H new ATOM 0 HD2 LYS A 31 -6.463 14.048 -10.175 1.00 1.00 H new ATOM 0 HD3 LYS A 31 -5.820 14.146 -11.802 1.00 1.00 H new ATOM 0 HE2 LYS A 31 -8.114 14.262 -12.750 1.00 1.00 H new ATOM 0 HE3 LYS A 31 -8.816 14.023 -11.162 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 -8.762 16.369 -11.752 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 -7.756 16.083 -10.414 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 -7.076 16.314 -11.952 1.00 1.00 H new ATOM 482 N LYS A 32 -5.281 9.929 -8.026 1.00 1.00 N ATOM 483 CA LYS A 32 -4.312 8.793 -7.920 1.00 1.00 C ATOM 484 C LYS A 32 -4.488 8.291 -6.493 1.00 1.00 C ATOM 485 O LYS A 32 -4.721 9.095 -5.609 1.00 1.00 O ATOM 486 CB LYS A 32 -2.873 9.295 -8.151 1.00 1.00 C ATOM 487 CG LYS A 32 -2.664 9.582 -9.652 1.00 1.00 C ATOM 488 CD LYS A 32 -1.339 10.343 -9.848 1.00 1.00 C ATOM 489 CE LYS A 32 -1.161 10.679 -11.337 1.00 1.00 C ATOM 490 NZ LYS A 32 0.110 11.430 -11.540 1.00 1.00 N ATOM 0 H LYS A 32 -5.271 10.555 -7.221 1.00 1.00 H new ATOM 0 HA LYS A 32 -4.488 8.013 -8.660 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -2.694 10.199 -7.568 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.156 8.548 -7.809 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -2.646 8.648 -10.213 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -3.495 10.171 -10.040 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -1.340 11.257 -9.255 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -0.503 9.737 -9.498 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -1.150 9.762 -11.927 1.00 1.00 H new ATOM 0 HE3 LYS A 32 -2.005 11.273 -11.688 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 0.224 11.654 -12.549 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 0.083 12.313 -10.991 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 0.911 10.848 -11.222 1.00 1.00 H new ATOM 504 N CYS A 33 -4.366 7.004 -6.283 1.00 1.00 N ATOM 505 CA CYS A 33 -4.541 6.480 -4.906 1.00 1.00 C ATOM 506 C CYS A 33 -3.256 6.051 -4.199 1.00 1.00 C ATOM 507 O CYS A 33 -2.355 5.477 -4.775 1.00 1.00 O ATOM 508 CB CYS A 33 -5.515 5.302 -4.978 1.00 1.00 C ATOM 509 SG CYS A 33 -5.873 4.408 -3.446 1.00 1.00 S ATOM 0 H CYS A 33 -4.156 6.307 -6.998 1.00 1.00 H new ATOM 0 HA CYS A 33 -4.921 7.303 -4.301 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -6.459 5.672 -5.378 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -5.122 4.586 -5.700 1.00 1.00 H new ATOM 514 N ARG A 34 -3.253 6.380 -2.934 1.00 1.00 N ATOM 515 CA ARG A 34 -2.141 6.087 -2.003 1.00 1.00 C ATOM 516 C ARG A 34 -2.677 5.230 -0.857 1.00 1.00 C ATOM 517 O ARG A 34 -3.830 5.351 -0.500 1.00 1.00 O ATOM 518 CB ARG A 34 -1.616 7.430 -1.485 1.00 1.00 C ATOM 519 CG ARG A 34 -0.467 7.264 -0.449 1.00 1.00 C ATOM 520 CD ARG A 34 0.655 6.403 -1.028 1.00 1.00 C ATOM 521 NE ARG A 34 1.754 6.295 -0.026 1.00 1.00 N ATOM 522 CZ ARG A 34 2.971 6.629 -0.361 1.00 1.00 C ATOM 523 NH1 ARG A 34 3.350 7.867 -0.214 1.00 1.00 N ATOM 524 NH2 ARG A 34 3.764 5.706 -0.832 1.00 1.00 N ATOM 0 H ARG A 34 -4.030 6.870 -2.491 1.00 1.00 H new ATOM 0 HA ARG A 34 -1.333 5.541 -2.491 1.00 1.00 H new ATOM 0 HB2 ARG A 34 -1.259 8.025 -2.326 1.00 1.00 H new ATOM 0 HB3 ARG A 34 -2.436 7.984 -1.027 1.00 1.00 H new ATOM 0 HG2 ARG A 34 -0.076 8.243 -0.171 1.00 1.00 H new ATOM 0 HG3 ARG A 34 -0.853 6.805 0.461 1.00 1.00 H new ATOM 0 HD2 ARG A 34 0.277 5.412 -1.280 1.00 1.00 H new ATOM 0 HD3 ARG A 34 1.030 6.845 -1.951 1.00 1.00 H new ATOM 0 HE ARG A 34 1.556 5.962 0.917 1.00 1.00 H new ATOM 0 HH11 ARG A 34 2.699 8.559 0.158 1.00 1.00 H new ATOM 0 HH12 ARG A 34 4.297 8.144 -0.471 1.00 1.00 H new ATOM 0 HH21 ARG A 34 3.429 4.748 -0.932 1.00 1.00 H new ATOM 0 HH22 ARG A 34 4.719 5.943 -1.101 1.00 1.00 H new ATOM 538 N CYS A 35 -1.837 4.386 -0.320 1.00 1.00 N ATOM 539 CA CYS A 35 -2.234 3.514 0.805 1.00 1.00 C ATOM 540 C CYS A 35 -1.164 3.739 1.879 1.00 1.00 C ATOM 541 O CYS A 35 -0.086 4.225 1.589 1.00 1.00 O ATOM 542 CB CYS A 35 -2.260 2.088 0.288 1.00 1.00 C ATOM 543 SG CYS A 35 -3.126 1.845 -1.280 1.00 1.00 S ATOM 0 H CYS A 35 -0.871 4.268 -0.627 1.00 1.00 H new ATOM 0 HA CYS A 35 -3.219 3.725 1.221 1.00 1.00 H new ATOM 0 HB2 CYS A 35 -1.233 1.743 0.173 1.00 1.00 H new ATOM 0 HB3 CYS A 35 -2.726 1.455 1.043 1.00 1.00 H new ATOM 548 N TYR A 36 -1.488 3.378 3.089 1.00 1.00 N ATOM 549 CA TYR A 36 -0.572 3.530 4.235 1.00 1.00 C ATOM 550 C TYR A 36 0.007 2.159 4.575 1.00 1.00 C ATOM 551 O TYR A 36 1.164 2.040 4.930 1.00 1.00 O ATOM 552 CB TYR A 36 -1.424 4.116 5.334 1.00 1.00 C ATOM 553 CG TYR A 36 -1.825 5.562 4.973 1.00 1.00 C ATOM 554 CD1 TYR A 36 -0.861 6.524 4.725 1.00 1.00 C ATOM 555 CD2 TYR A 36 -3.158 5.924 4.882 1.00 1.00 C ATOM 556 CE1 TYR A 36 -1.221 7.813 4.395 1.00 1.00 C ATOM 557 CE2 TYR A 36 -3.518 7.214 4.552 1.00 1.00 C ATOM 558 CZ TYR A 36 -2.552 8.168 4.305 1.00 1.00 C ATOM 559 OH TYR A 36 -2.912 9.458 3.975 1.00 1.00 O ATOM 0 H TYR A 36 -2.390 2.968 3.331 1.00 1.00 H new ATOM 0 HA TYR A 36 0.283 4.180 4.050 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -2.316 3.507 5.478 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -0.876 4.106 6.276 1.00 1.00 H new ATOM 0 HD1 TYR A 36 0.185 6.262 4.791 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -3.925 5.188 5.072 1.00 1.00 H new ATOM 0 HE1 TYR A 36 -0.456 8.551 4.205 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -4.563 7.479 4.486 1.00 1.00 H new ATOM 0 HH TYR A 36 -2.225 9.852 3.398 1.00 1.00 H new ATOM 569 N SER A 37 -0.841 1.173 4.452 1.00 1.00 N ATOM 570 CA SER A 37 -0.463 -0.239 4.734 1.00 1.00 C ATOM 571 C SER A 37 -0.651 -1.049 3.432 1.00 1.00 C ATOM 572 O SER A 37 0.294 -1.732 3.078 1.00 1.00 O ATOM 573 CB SER A 37 -1.373 -0.746 5.869 1.00 1.00 C ATOM 574 OG SER A 37 -1.032 -2.117 6.016 1.00 1.00 O ATOM 575 OXT SER A 37 -1.725 -0.944 2.861 1.00 1.00 O ATOM 0 H SER A 37 -1.810 1.294 4.158 1.00 1.00 H new ATOM 0 HA SER A 37 0.575 -0.341 5.051 1.00 1.00 H new ATOM 0 HB2 SER A 37 -1.200 -0.193 6.792 1.00 1.00 H new ATOM 0 HB3 SER A 37 -2.426 -0.624 5.617 1.00 1.00 H new ATOM 0 HG SER A 37 -1.574 -2.514 6.729 1.00 1.00 H new TER 581 SER A 37