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 8 THR OG1 : rot 86:sc= 0.461 USER MOD Set 1.2: A 12 GLN : amide:sc= 0.381 K(o=0.84,f=-1.3) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.632 (180deg=-0.632) USER MOD Single : A 3 THR OG1 : rot -57:sc= 0.977 USER MOD Single : A 4 GLN : amide:sc= -0.409 K(o=-0.41,f=-2.1!) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0253 USER MOD Single : A 10 SER OG : rot 180:sc= -0.137 USER MOD Single : A 11 ASN : amide:sc= -0.67 K(o=-0.67,f=1) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -164:sc= -0.0252 (180deg=-0.335) USER MOD Single : A 21 HIS : no HD1:sc= -0.811 K(o=-0.81,f=-0.036) USER MOD Single : A 22 ASN : amide:sc= -0.337 K(o=-0.34,f=-1.9) USER MOD Single : A 23 THR OG1 : rot -79:sc= 0.815 USER MOD Single : A 24 ASN : amide:sc= -1.09 K(o=-1.1,f=-1.6) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -1.03 K(o=-1,f=-0.051) USER MOD Single : A 31 LYS NZ :NH3+ 167:sc= -0.2 (180deg=-0.446) USER MOD Single : A 32 LYS NZ :NH3+ -111:sc= -2.16! (180deg=-5.13!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot -120:sc= -0.039 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 2.703 3.965 1.011 1.00 1.00 N HETATM 2 CA PCA A 1 2.729 2.957 -0.074 1.00 1.00 C HETATM 3 CB PCA A 1 2.301 1.673 0.643 1.00 1.00 C HETATM 4 CG PCA A 1 2.934 1.895 2.025 1.00 1.00 C HETATM 5 CD PCA A 1 2.812 3.415 2.188 1.00 1.00 C HETATM 6 OE PCA A 1 2.816 3.991 3.257 1.00 1.00 O HETATM 7 C PCA A 1 1.838 3.368 -1.255 1.00 1.00 C HETATM 8 O PCA A 1 0.824 2.755 -1.532 1.00 1.00 O HETATM 0 H2 PCA A 1 3.316 3.652 1.790 1.00 1.00 H new HETATM 0 HA PCA A 1 3.701 2.835 -0.552 1.00 1.00 H new HETATM 0 HB2 PCA A 1 1.217 1.570 0.696 1.00 1.00 H new HETATM 0 HB3 PCA A 1 2.683 0.778 0.152 1.00 1.00 H new HETATM 0 HG2 PCA A 1 2.402 1.356 2.809 1.00 1.00 H new HETATM 0 HG3 PCA A 1 3.972 1.563 2.057 1.00 1.00 H new ATOM 15 N PHE A 2 2.267 4.417 -1.911 1.00 1.00 N ATOM 16 CA PHE A 2 1.537 4.967 -3.089 1.00 1.00 C ATOM 17 C PHE A 2 1.318 3.902 -4.181 1.00 1.00 C ATOM 18 O PHE A 2 2.056 2.937 -4.255 1.00 1.00 O ATOM 19 CB PHE A 2 2.368 6.156 -3.625 1.00 1.00 C ATOM 20 CG PHE A 2 1.703 6.845 -4.821 1.00 1.00 C ATOM 21 CD1 PHE A 2 0.470 7.419 -4.652 1.00 1.00 C ATOM 22 CD2 PHE A 2 2.316 6.907 -6.058 1.00 1.00 C ATOM 23 CE1 PHE A 2 -0.162 8.057 -5.698 1.00 1.00 C ATOM 24 CE2 PHE A 2 1.690 7.543 -7.111 1.00 1.00 C ATOM 25 CZ PHE A 2 0.450 8.118 -6.931 1.00 1.00 C ATOM 0 H PHE A 2 3.117 4.927 -1.670 1.00 1.00 H new ATOM 0 HA PHE A 2 0.541 5.295 -2.791 1.00 1.00 H new ATOM 0 HB2 PHE A 2 2.513 6.883 -2.826 1.00 1.00 H new ATOM 0 HB3 PHE A 2 3.356 5.802 -3.917 1.00 1.00 H new ATOM 0 HD1 PHE A 2 -0.013 7.371 -3.687 1.00 1.00 H new ATOM 0 HD2 PHE A 2 3.287 6.457 -6.201 1.00 1.00 H new ATOM 0 HE1 PHE A 2 -1.133 8.507 -5.552 1.00 1.00 H new ATOM 0 HE2 PHE A 2 2.172 7.590 -8.076 1.00 1.00 H new ATOM 0 HZ PHE A 2 -0.041 8.615 -7.755 1.00 1.00 H new ATOM 35 N THR A 3 0.311 4.114 -4.992 1.00 1.00 N ATOM 36 CA THR A 3 -0.015 3.164 -6.098 1.00 1.00 C ATOM 37 C THR A 3 -0.020 3.913 -7.423 1.00 1.00 C ATOM 38 O THR A 3 0.145 5.116 -7.474 1.00 1.00 O ATOM 39 CB THR A 3 -1.414 2.531 -5.876 1.00 1.00 C ATOM 40 OG1 THR A 3 -2.344 3.602 -5.860 1.00 1.00 O ATOM 41 CG2 THR A 3 -1.529 1.902 -4.476 1.00 1.00 C ATOM 0 H THR A 3 -0.310 4.921 -4.932 1.00 1.00 H new ATOM 0 HA THR A 3 0.737 2.375 -6.112 1.00 1.00 H new ATOM 0 HB THR A 3 -1.584 1.781 -6.649 1.00 1.00 H new ATOM 0 HG1 THR A 3 -2.096 4.240 -5.159 1.00 1.00 H new ATOM 0 HG21 THR A 3 -2.521 1.467 -4.353 1.00 1.00 H new ATOM 0 HG22 THR A 3 -0.775 1.123 -4.364 1.00 1.00 H new ATOM 0 HG23 THR A 3 -1.373 2.670 -3.718 1.00 1.00 H new ATOM 49 N GLN A 4 -0.223 3.143 -8.454 1.00 1.00 N ATOM 50 CA GLN A 4 -0.268 3.677 -9.836 1.00 1.00 C ATOM 51 C GLN A 4 -1.708 3.502 -10.335 1.00 1.00 C ATOM 52 O GLN A 4 -1.953 3.226 -11.494 1.00 1.00 O ATOM 53 CB GLN A 4 0.733 2.880 -10.711 1.00 1.00 C ATOM 54 CG GLN A 4 2.170 2.924 -10.125 1.00 1.00 C ATOM 55 CD GLN A 4 2.721 4.359 -10.082 1.00 1.00 C ATOM 56 OE1 GLN A 4 2.272 5.198 -9.327 1.00 1.00 O ATOM 57 NE2 GLN A 4 3.700 4.682 -10.881 1.00 1.00 N ATOM 0 H GLN A 4 -0.364 2.135 -8.390 1.00 1.00 H new ATOM 0 HA GLN A 4 0.012 4.730 -9.881 1.00 1.00 H new ATOM 0 HB2 GLN A 4 0.403 1.844 -10.789 1.00 1.00 H new ATOM 0 HB3 GLN A 4 0.739 3.289 -11.721 1.00 1.00 H new ATOM 0 HG2 GLN A 4 2.166 2.505 -9.119 1.00 1.00 H new ATOM 0 HG3 GLN A 4 2.829 2.299 -10.728 1.00 1.00 H new ATOM 0 HE21 GLN A 4 4.087 3.988 -11.520 1.00 1.00 H new ATOM 0 HE22 GLN A 4 4.079 5.629 -10.867 1.00 1.00 H new ATOM 66 N GLU A 5 -2.617 3.679 -9.406 1.00 1.00 N ATOM 67 CA GLU A 5 -4.078 3.555 -9.701 1.00 1.00 C ATOM 68 C GLU A 5 -4.723 4.933 -9.538 1.00 1.00 C ATOM 69 O GLU A 5 -4.130 5.825 -8.961 1.00 1.00 O ATOM 70 CB GLU A 5 -4.682 2.550 -8.709 1.00 1.00 C ATOM 71 CG GLU A 5 -6.174 2.207 -9.004 1.00 1.00 C ATOM 72 CD GLU A 5 -6.369 1.603 -10.409 1.00 1.00 C ATOM 73 OE1 GLU A 5 -6.399 2.379 -11.352 1.00 1.00 O ATOM 74 OE2 GLU A 5 -6.476 0.389 -10.462 1.00 1.00 O ATOM 0 H GLU A 5 -2.402 3.909 -8.436 1.00 1.00 H new ATOM 0 HA GLU A 5 -4.252 3.203 -10.718 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -4.095 1.632 -8.731 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -4.603 2.955 -7.700 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -6.538 1.504 -8.255 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -6.777 3.110 -8.912 1.00 1.00 H new ATOM 81 N SER A 6 -5.922 5.057 -10.051 1.00 1.00 N ATOM 82 CA SER A 6 -6.687 6.310 -9.986 1.00 1.00 C ATOM 83 C SER A 6 -7.824 6.277 -8.967 1.00 1.00 C ATOM 84 O SER A 6 -8.303 5.228 -8.576 1.00 1.00 O ATOM 85 CB SER A 6 -7.230 6.572 -11.370 1.00 1.00 C ATOM 86 OG SER A 6 -7.921 5.384 -11.732 1.00 1.00 O ATOM 0 H SER A 6 -6.409 4.299 -10.530 1.00 1.00 H new ATOM 0 HA SER A 6 -6.023 7.107 -9.652 1.00 1.00 H new ATOM 0 HB2 SER A 6 -7.899 7.433 -11.374 1.00 1.00 H new ATOM 0 HB3 SER A 6 -6.426 6.790 -12.073 1.00 1.00 H new ATOM 0 HG SER A 6 -8.303 5.488 -12.628 1.00 1.00 H new ATOM 92 N CYS A 7 -8.203 7.466 -8.583 1.00 1.00 N ATOM 93 CA CYS A 7 -9.304 7.661 -7.591 1.00 1.00 C ATOM 94 C CYS A 7 -10.158 8.862 -7.960 1.00 1.00 C ATOM 95 O CYS A 7 -9.851 9.648 -8.835 1.00 1.00 O ATOM 96 CB CYS A 7 -8.687 7.872 -6.216 1.00 1.00 C ATOM 97 SG CYS A 7 -7.611 9.316 -6.064 1.00 1.00 S ATOM 0 H CYS A 7 -7.786 8.332 -8.923 1.00 1.00 H new ATOM 0 HA CYS A 7 -9.944 6.779 -7.588 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -9.491 7.960 -5.485 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -8.113 6.983 -5.953 1.00 1.00 H new ATOM 102 N THR A 8 -11.225 8.917 -7.225 1.00 1.00 N ATOM 103 CA THR A 8 -12.252 9.984 -7.340 1.00 1.00 C ATOM 104 C THR A 8 -12.242 10.621 -5.949 1.00 1.00 C ATOM 105 O THR A 8 -12.245 11.827 -5.801 1.00 1.00 O ATOM 106 CB THR A 8 -13.611 9.362 -7.641 1.00 1.00 C ATOM 107 OG1 THR A 8 -13.424 8.625 -8.842 1.00 1.00 O ATOM 108 CG2 THR A 8 -14.659 10.430 -8.000 1.00 1.00 C ATOM 0 H THR A 8 -11.439 8.225 -6.507 1.00 1.00 H new ATOM 0 HA THR A 8 -12.057 10.701 -8.137 1.00 1.00 H new ATOM 0 HB THR A 8 -13.947 8.789 -6.776 1.00 1.00 H new ATOM 0 HG1 THR A 8 -13.081 7.732 -8.628 1.00 1.00 H new ATOM 0 HG21 THR A 8 -15.614 9.947 -8.208 1.00 1.00 H new ATOM 0 HG22 THR A 8 -14.776 11.121 -7.165 1.00 1.00 H new ATOM 0 HG23 THR A 8 -14.331 10.980 -8.882 1.00 1.00 H new ATOM 116 N ALA A 9 -12.232 9.742 -4.975 1.00 1.00 N ATOM 117 CA ALA A 9 -12.223 10.150 -3.537 1.00 1.00 C ATOM 118 C ALA A 9 -11.272 9.255 -2.727 1.00 1.00 C ATOM 119 O ALA A 9 -10.804 8.247 -3.219 1.00 1.00 O ATOM 120 CB ALA A 9 -13.652 10.029 -3.001 1.00 1.00 C ATOM 0 H ALA A 9 -12.230 8.733 -5.123 1.00 1.00 H new ATOM 0 HA ALA A 9 -11.871 11.177 -3.444 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -13.673 10.322 -1.951 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -14.312 10.682 -3.573 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -13.990 8.997 -3.097 1.00 1.00 H new ATOM 126 N SER A 10 -11.021 9.658 -1.504 1.00 1.00 N ATOM 127 CA SER A 10 -10.125 8.888 -0.592 1.00 1.00 C ATOM 128 C SER A 10 -10.933 7.628 -0.253 1.00 1.00 C ATOM 129 O SER A 10 -10.449 6.512 -0.264 1.00 1.00 O ATOM 130 CB SER A 10 -9.847 9.711 0.674 1.00 1.00 C ATOM 131 OG SER A 10 -9.035 8.856 1.468 1.00 1.00 O ATOM 0 H SER A 10 -11.410 10.507 -1.094 1.00 1.00 H new ATOM 0 HA SER A 10 -9.158 8.652 -1.036 1.00 1.00 H new ATOM 0 HB2 SER A 10 -9.334 10.644 0.439 1.00 1.00 H new ATOM 0 HB3 SER A 10 -10.771 9.976 1.189 1.00 1.00 H new ATOM 0 HG SER A 10 -8.806 9.308 2.307 1.00 1.00 H new ATOM 137 N ASN A 11 -12.174 7.910 0.047 1.00 1.00 N ATOM 138 CA ASN A 11 -13.181 6.876 0.403 1.00 1.00 C ATOM 139 C ASN A 11 -13.169 5.726 -0.603 1.00 1.00 C ATOM 140 O ASN A 11 -13.426 4.584 -0.275 1.00 1.00 O ATOM 141 CB ASN A 11 -14.551 7.554 0.445 1.00 1.00 C ATOM 142 CG ASN A 11 -15.676 6.535 0.681 1.00 1.00 C ATOM 143 OD1 ASN A 11 -15.764 5.908 1.716 1.00 1.00 O ATOM 144 ND2 ASN A 11 -16.555 6.341 -0.261 1.00 1.00 N ATOM 0 H ASN A 11 -12.542 8.861 0.059 1.00 1.00 H new ATOM 0 HA ASN A 11 -12.946 6.444 1.376 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -14.564 8.302 1.238 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -14.726 8.081 -0.493 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -17.308 5.667 -0.125 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -16.490 6.863 -1.135 1.00 1.00 H new ATOM 151 N GLN A 12 -12.857 6.111 -1.809 1.00 1.00 N ATOM 152 CA GLN A 12 -12.785 5.174 -2.950 1.00 1.00 C ATOM 153 C GLN A 12 -11.366 4.615 -3.042 1.00 1.00 C ATOM 154 O GLN A 12 -11.185 3.457 -3.361 1.00 1.00 O ATOM 155 CB GLN A 12 -13.137 5.948 -4.214 1.00 1.00 C ATOM 156 CG GLN A 12 -13.327 5.025 -5.425 1.00 1.00 C ATOM 157 CD GLN A 12 -13.477 5.925 -6.654 1.00 1.00 C ATOM 158 OE1 GLN A 12 -12.509 6.437 -7.181 1.00 1.00 O ATOM 159 NE2 GLN A 12 -14.666 6.154 -7.137 1.00 1.00 N ATOM 0 H GLN A 12 -12.641 7.078 -2.053 1.00 1.00 H new ATOM 0 HA GLN A 12 -13.479 4.343 -2.824 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -14.051 6.518 -4.046 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -12.348 6.668 -4.429 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -12.473 4.357 -5.538 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -14.209 4.397 -5.297 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -15.484 5.728 -6.701 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -14.778 6.759 -7.951 1.00 1.00 H new ATOM 168 N CYS A 13 -10.406 5.462 -2.757 1.00 1.00 N ATOM 169 CA CYS A 13 -8.967 5.035 -2.813 1.00 1.00 C ATOM 170 C CYS A 13 -8.774 3.814 -1.916 1.00 1.00 C ATOM 171 O CYS A 13 -7.926 2.978 -2.157 1.00 1.00 O ATOM 172 CB CYS A 13 -8.062 6.182 -2.340 1.00 1.00 C ATOM 173 SG CYS A 13 -6.300 5.834 -2.114 1.00 1.00 S ATOM 0 H CYS A 13 -10.555 6.434 -2.487 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.700 4.780 -3.839 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.152 6.997 -3.058 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -8.455 6.548 -1.391 1.00 1.00 H new ATOM 178 N TRP A 14 -9.586 3.765 -0.892 1.00 1.00 N ATOM 179 CA TRP A 14 -9.535 2.637 0.074 1.00 1.00 C ATOM 180 C TRP A 14 -9.803 1.331 -0.681 1.00 1.00 C ATOM 181 O TRP A 14 -9.082 0.365 -0.536 1.00 1.00 O ATOM 182 CB TRP A 14 -10.606 2.827 1.135 1.00 1.00 C ATOM 183 CG TRP A 14 -10.467 4.167 1.862 1.00 1.00 C ATOM 184 CD1 TRP A 14 -9.349 4.936 1.947 1.00 1.00 C ATOM 185 CD2 TRP A 14 -11.455 4.754 2.554 1.00 1.00 C ATOM 186 NE1 TRP A 14 -9.740 5.949 2.695 1.00 1.00 N ATOM 187 CE2 TRP A 14 -10.995 5.937 3.116 1.00 1.00 C ATOM 188 CE3 TRP A 14 -12.771 4.341 2.751 1.00 1.00 C ATOM 189 CZ2 TRP A 14 -11.853 6.716 3.887 1.00 1.00 C ATOM 190 CZ3 TRP A 14 -13.629 5.119 3.522 1.00 1.00 C ATOM 191 CH2 TRP A 14 -13.171 6.307 4.089 1.00 1.00 C ATOM 0 H TRP A 14 -10.292 4.472 -0.685 1.00 1.00 H new ATOM 0 HA TRP A 14 -8.555 2.603 0.551 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -11.590 2.768 0.670 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -10.546 2.015 1.859 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -8.378 4.760 1.509 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -9.104 6.708 2.938 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -13.123 3.421 2.307 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -11.499 7.636 4.328 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -14.649 4.803 3.681 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -13.838 6.912 4.686 1.00 1.00 H new ATOM 202 N SER A 15 -10.853 1.373 -1.466 1.00 1.00 N ATOM 203 CA SER A 15 -11.285 0.212 -2.287 1.00 1.00 C ATOM 204 C SER A 15 -10.120 -0.260 -3.154 1.00 1.00 C ATOM 205 O SER A 15 -9.868 -1.443 -3.274 1.00 1.00 O ATOM 206 CB SER A 15 -12.470 0.625 -3.182 1.00 1.00 C ATOM 207 OG SER A 15 -12.838 -0.578 -3.842 1.00 1.00 O ATOM 0 H SER A 15 -11.445 2.197 -1.570 1.00 1.00 H new ATOM 0 HA SER A 15 -11.598 -0.601 -1.632 1.00 1.00 H new ATOM 0 HB2 SER A 15 -13.295 1.025 -2.593 1.00 1.00 H new ATOM 0 HB3 SER A 15 -12.182 1.399 -3.894 1.00 1.00 H new ATOM 0 HG SER A 15 -13.596 -0.405 -4.439 1.00 1.00 H new ATOM 213 N ILE A 16 -9.451 0.708 -3.729 1.00 1.00 N ATOM 214 CA ILE A 16 -8.282 0.404 -4.607 1.00 1.00 C ATOM 215 C ILE A 16 -7.224 -0.309 -3.768 1.00 1.00 C ATOM 216 O ILE A 16 -6.681 -1.307 -4.188 1.00 1.00 O ATOM 217 CB ILE A 16 -7.716 1.725 -5.203 1.00 1.00 C ATOM 218 CG1 ILE A 16 -8.535 2.200 -6.442 1.00 1.00 C ATOM 219 CG2 ILE A 16 -6.218 1.610 -5.585 1.00 1.00 C ATOM 220 CD1 ILE A 16 -9.960 2.627 -6.064 1.00 1.00 C ATOM 0 H ILE A 16 -9.666 1.700 -3.627 1.00 1.00 H new ATOM 0 HA ILE A 16 -8.582 -0.239 -5.435 1.00 1.00 H new ATOM 0 HB ILE A 16 -7.809 2.469 -4.412 1.00 1.00 H new ATOM 0 HG12 ILE A 16 -8.021 3.035 -6.917 1.00 1.00 H new ATOM 0 HG13 ILE A 16 -8.581 1.395 -7.176 1.00 1.00 H new ATOM 0 HG21 ILE A 16 -5.873 2.559 -5.996 1.00 1.00 H new ATOM 0 HG22 ILE A 16 -5.634 1.365 -4.698 1.00 1.00 H new ATOM 0 HG23 ILE A 16 -6.092 0.825 -6.330 1.00 1.00 H new ATOM 0 HD11 ILE A 16 -10.492 2.950 -6.959 1.00 1.00 H new ATOM 0 HD12 ILE A 16 -10.485 1.785 -5.614 1.00 1.00 H new ATOM 0 HD13 ILE A 16 -9.916 3.450 -5.351 1.00 1.00 H new ATOM 232 N CYS A 17 -6.974 0.225 -2.603 1.00 1.00 N ATOM 233 CA CYS A 17 -5.957 -0.383 -1.695 1.00 1.00 C ATOM 234 C CYS A 17 -6.437 -1.723 -1.131 1.00 1.00 C ATOM 235 O CYS A 17 -5.637 -2.527 -0.694 1.00 1.00 O ATOM 236 CB CYS A 17 -5.674 0.597 -0.559 1.00 1.00 C ATOM 237 SG CYS A 17 -4.981 2.191 -1.054 1.00 1.00 S ATOM 0 H CYS A 17 -7.432 1.060 -2.239 1.00 1.00 H new ATOM 0 HA CYS A 17 -5.047 -0.579 -2.262 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -6.604 0.778 -0.019 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -4.986 0.124 0.141 1.00 1.00 H new ATOM 242 N LYS A 18 -7.729 -1.918 -1.165 1.00 1.00 N ATOM 243 CA LYS A 18 -8.354 -3.163 -0.658 1.00 1.00 C ATOM 244 C LYS A 18 -8.231 -4.267 -1.719 1.00 1.00 C ATOM 245 O LYS A 18 -8.165 -5.433 -1.382 1.00 1.00 O ATOM 246 CB LYS A 18 -9.814 -2.834 -0.345 1.00 1.00 C ATOM 247 CG LYS A 18 -10.497 -4.017 0.367 1.00 1.00 C ATOM 248 CD LYS A 18 -11.954 -3.628 0.697 1.00 1.00 C ATOM 249 CE LYS A 18 -12.657 -4.793 1.418 1.00 1.00 C ATOM 250 NZ LYS A 18 -12.720 -5.993 0.534 1.00 1.00 N ATOM 0 H LYS A 18 -8.393 -1.239 -1.537 1.00 1.00 H new ATOM 0 HA LYS A 18 -7.861 -3.529 0.243 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -9.865 -1.945 0.284 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -10.346 -2.602 -1.268 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -10.478 -4.902 -0.269 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -9.958 -4.269 1.280 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -11.968 -2.738 1.326 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -12.490 -3.380 -0.219 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -12.121 -5.037 2.335 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -13.664 -4.494 1.708 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -13.417 -6.666 0.912 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -13.002 -5.704 -0.424 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -11.785 -6.447 0.498 1.00 1.00 H new ATOM 264 N ARG A 19 -8.203 -3.867 -2.967 1.00 1.00 N ATOM 265 CA ARG A 19 -8.082 -4.839 -4.086 1.00 1.00 C ATOM 266 C ARG A 19 -6.630 -4.905 -4.593 1.00 1.00 C ATOM 267 O ARG A 19 -6.321 -5.606 -5.538 1.00 1.00 O ATOM 268 CB ARG A 19 -9.041 -4.390 -5.186 1.00 1.00 C ATOM 269 CG ARG A 19 -8.611 -3.066 -5.840 1.00 1.00 C ATOM 270 CD ARG A 19 -9.726 -2.543 -6.753 1.00 1.00 C ATOM 271 NE ARG A 19 -10.884 -2.186 -5.879 1.00 1.00 N ATOM 272 CZ ARG A 19 -12.061 -2.715 -6.077 1.00 1.00 C ATOM 273 NH1 ARG A 19 -12.710 -2.432 -7.172 1.00 1.00 N ATOM 274 NH2 ARG A 19 -12.548 -3.511 -5.166 1.00 1.00 N ATOM 0 H ARG A 19 -8.260 -2.891 -3.257 1.00 1.00 H new ATOM 0 HA ARG A 19 -8.342 -5.845 -3.756 1.00 1.00 H new ATOM 0 HB2 ARG A 19 -9.101 -5.166 -5.950 1.00 1.00 H new ATOM 0 HB3 ARG A 19 -10.041 -4.276 -4.767 1.00 1.00 H new ATOM 0 HG2 ARG A 19 -8.384 -2.328 -5.070 1.00 1.00 H new ATOM 0 HG3 ARG A 19 -7.698 -3.216 -6.417 1.00 1.00 H new ATOM 0 HD2 ARG A 19 -9.386 -1.673 -7.315 1.00 1.00 H new ATOM 0 HD3 ARG A 19 -10.014 -3.301 -7.482 1.00 1.00 H new ATOM 0 HE ARG A 19 -10.753 -1.520 -5.117 1.00 1.00 H new ATOM 0 HH11 ARG A 19 -12.297 -1.804 -7.862 1.00 1.00 H new ATOM 0 HH12 ARG A 19 -13.630 -2.839 -7.339 1.00 1.00 H new ATOM 0 HH21 ARG A 19 -12.011 -3.708 -4.321 1.00 1.00 H new ATOM 0 HH22 ARG A 19 -13.466 -3.936 -5.298 1.00 1.00 H new ATOM 288 N LEU A 20 -5.797 -4.153 -3.920 1.00 1.00 N ATOM 289 CA LEU A 20 -4.334 -4.070 -4.237 1.00 1.00 C ATOM 290 C LEU A 20 -3.550 -4.718 -3.098 1.00 1.00 C ATOM 291 O LEU A 20 -2.965 -5.774 -3.250 1.00 1.00 O ATOM 292 CB LEU A 20 -3.887 -2.578 -4.373 1.00 1.00 C ATOM 293 CG LEU A 20 -3.605 -2.185 -5.838 1.00 1.00 C ATOM 294 CD1 LEU A 20 -4.845 -2.329 -6.673 1.00 1.00 C ATOM 295 CD2 LEU A 20 -3.091 -0.736 -5.908 1.00 1.00 C ATOM 0 H LEU A 20 -6.081 -3.570 -3.133 1.00 1.00 H new ATOM 0 HA LEU A 20 -4.143 -4.584 -5.179 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -4.664 -1.929 -3.968 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -2.990 -2.413 -3.775 1.00 1.00 H new ATOM 0 HG LEU A 20 -2.841 -2.855 -6.232 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -4.625 -2.047 -7.703 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -5.184 -3.364 -6.645 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -5.627 -1.680 -6.278 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -2.895 -0.469 -6.947 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -3.843 -0.063 -5.496 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -2.170 -0.648 -5.331 1.00 1.00 H new ATOM 307 N HIS A 21 -3.579 -4.030 -1.990 1.00 1.00 N ATOM 308 CA HIS A 21 -2.880 -4.473 -0.754 1.00 1.00 C ATOM 309 C HIS A 21 -3.824 -4.512 0.461 1.00 1.00 C ATOM 310 O HIS A 21 -3.574 -3.907 1.482 1.00 1.00 O ATOM 311 CB HIS A 21 -1.697 -3.499 -0.577 1.00 1.00 C ATOM 312 CG HIS A 21 -0.688 -3.789 -1.703 1.00 1.00 C ATOM 313 ND1 HIS A 21 0.253 -4.670 -1.617 1.00 1.00 N ATOM 314 CD2 HIS A 21 -0.536 -3.257 -2.979 1.00 1.00 C ATOM 315 CE1 HIS A 21 0.932 -4.697 -2.718 1.00 1.00 C ATOM 316 NE2 HIS A 21 0.476 -3.834 -3.591 1.00 1.00 N ATOM 0 H HIS A 21 -4.078 -3.146 -1.890 1.00 1.00 H new ATOM 0 HA HIS A 21 -2.521 -5.499 -0.837 1.00 1.00 H new ATOM 0 HB2 HIS A 21 -2.040 -2.466 -0.626 1.00 1.00 H new ATOM 0 HB3 HIS A 21 -1.232 -3.634 0.399 1.00 1.00 H new ATOM 0 HD2 HIS A 21 -1.158 -2.483 -3.405 1.00 1.00 H new ATOM 0 HE1 HIS A 21 1.773 -5.352 -2.895 1.00 1.00 H new ATOM 0 HE2 HIS A 21 0.826 -3.651 -4.531 1.00 1.00 H new ATOM 324 N ASN A 22 -4.885 -5.257 0.262 1.00 1.00 N ATOM 325 CA ASN A 22 -5.993 -5.509 1.237 1.00 1.00 C ATOM 326 C ASN A 22 -6.147 -4.553 2.435 1.00 1.00 C ATOM 327 O ASN A 22 -6.250 -4.958 3.578 1.00 1.00 O ATOM 328 CB ASN A 22 -5.818 -6.968 1.731 1.00 1.00 C ATOM 329 CG ASN A 22 -4.488 -7.138 2.486 1.00 1.00 C ATOM 330 OD1 ASN A 22 -3.415 -7.031 1.928 1.00 1.00 O ATOM 331 ND2 ASN A 22 -4.521 -7.403 3.764 1.00 1.00 N ATOM 0 H ASN A 22 -5.035 -5.743 -0.622 1.00 1.00 H new ATOM 0 HA ASN A 22 -6.917 -5.322 0.690 1.00 1.00 H new ATOM 0 HB2 ASN A 22 -6.648 -7.237 2.384 1.00 1.00 H new ATOM 0 HB3 ASN A 22 -5.848 -7.650 0.881 1.00 1.00 H new ATOM 0 HD21 ASN A 22 -3.651 -7.518 4.284 1.00 1.00 H new ATOM 0 HD22 ASN A 22 -5.417 -7.495 4.243 1.00 1.00 H new ATOM 338 N THR A 23 -6.158 -3.292 2.101 1.00 1.00 N ATOM 339 CA THR A 23 -6.309 -2.205 3.114 1.00 1.00 C ATOM 340 C THR A 23 -7.409 -1.217 2.715 1.00 1.00 C ATOM 341 O THR A 23 -7.787 -1.119 1.564 1.00 1.00 O ATOM 342 CB THR A 23 -4.979 -1.432 3.276 1.00 1.00 C ATOM 343 OG1 THR A 23 -4.420 -1.307 1.975 1.00 1.00 O ATOM 344 CG2 THR A 23 -3.966 -2.207 4.124 1.00 1.00 C ATOM 0 H THR A 23 -6.066 -2.959 1.141 1.00 1.00 H new ATOM 0 HA THR A 23 -6.583 -2.677 4.058 1.00 1.00 H new ATOM 0 HB THR A 23 -5.182 -0.477 3.761 1.00 1.00 H new ATOM 0 HG1 THR A 23 -3.992 -2.151 1.720 1.00 1.00 H new ATOM 0 HG21 THR A 23 -3.047 -1.628 4.212 1.00 1.00 H new ATOM 0 HG22 THR A 23 -4.381 -2.382 5.117 1.00 1.00 H new ATOM 0 HG23 THR A 23 -3.748 -3.163 3.648 1.00 1.00 H new ATOM 352 N ASN A 24 -7.873 -0.515 3.715 1.00 1.00 N ATOM 353 CA ASN A 24 -8.943 0.505 3.567 1.00 1.00 C ATOM 354 C ASN A 24 -8.407 1.850 4.094 1.00 1.00 C ATOM 355 O ASN A 24 -9.153 2.773 4.360 1.00 1.00 O ATOM 356 CB ASN A 24 -10.139 0.040 4.385 1.00 1.00 C ATOM 357 CG ASN A 24 -11.412 0.805 3.993 1.00 1.00 C ATOM 358 OD1 ASN A 24 -12.000 0.568 2.956 1.00 1.00 O ATOM 359 ND2 ASN A 24 -11.867 1.731 4.790 1.00 1.00 N ATOM 0 H ASN A 24 -7.534 -0.616 4.672 1.00 1.00 H new ATOM 0 HA ASN A 24 -9.243 0.632 2.527 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -10.293 -1.028 4.234 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -9.936 0.186 5.446 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -12.709 2.249 4.541 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -11.381 1.937 5.662 1.00 1.00 H new ATOM 366 N ARG A 25 -7.107 1.888 4.214 1.00 1.00 N ATOM 367 CA ARG A 25 -6.383 3.094 4.716 1.00 1.00 C ATOM 368 C ARG A 25 -5.533 3.713 3.599 1.00 1.00 C ATOM 369 O ARG A 25 -4.323 3.595 3.570 1.00 1.00 O ATOM 370 CB ARG A 25 -5.479 2.682 5.921 1.00 1.00 C ATOM 371 CG ARG A 25 -6.314 2.118 7.108 1.00 1.00 C ATOM 372 CD ARG A 25 -6.686 0.633 6.888 1.00 1.00 C ATOM 373 NE ARG A 25 -7.525 0.184 8.038 1.00 1.00 N ATOM 374 CZ ARG A 25 -7.104 -0.773 8.818 1.00 1.00 C ATOM 375 NH1 ARG A 25 -7.395 -2.008 8.511 1.00 1.00 N ATOM 376 NH2 ARG A 25 -6.408 -0.464 9.877 1.00 1.00 N ATOM 0 H ARG A 25 -6.496 1.106 3.977 1.00 1.00 H new ATOM 0 HA ARG A 25 -7.107 3.840 5.043 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -4.759 1.931 5.595 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -4.907 3.547 6.258 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -5.746 2.218 8.033 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -7.223 2.708 7.227 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -7.230 0.513 5.951 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -5.786 0.023 6.814 1.00 1.00 H new ATOM 0 HE ARG A 25 -8.428 0.626 8.214 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -7.942 -2.210 7.674 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -7.075 -2.771 9.108 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -6.201 0.513 10.084 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -6.071 -1.199 10.498 1.00 1.00 H new ATOM 390 N GLY A 26 -6.235 4.353 2.699 1.00 1.00 N ATOM 391 CA GLY A 26 -5.615 5.030 1.536 1.00 1.00 C ATOM 392 C GLY A 26 -6.085 6.481 1.412 1.00 1.00 C ATOM 393 O GLY A 26 -7.023 6.897 2.062 1.00 1.00 O ATOM 0 H GLY A 26 -7.251 4.433 2.731 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -4.530 5.006 1.636 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -5.863 4.487 0.624 1.00 1.00 H new ATOM 397 N LYS A 27 -5.394 7.198 0.563 1.00 1.00 N ATOM 398 CA LYS A 27 -5.714 8.641 0.312 1.00 1.00 C ATOM 399 C LYS A 27 -5.736 8.948 -1.191 1.00 1.00 C ATOM 400 O LYS A 27 -4.961 8.390 -1.944 1.00 1.00 O ATOM 401 CB LYS A 27 -4.650 9.520 0.996 1.00 1.00 C ATOM 402 CG LYS A 27 -4.685 9.297 2.528 1.00 1.00 C ATOM 403 CD LYS A 27 -3.567 10.105 3.227 1.00 1.00 C ATOM 404 CE LYS A 27 -3.779 11.623 3.058 1.00 1.00 C ATOM 405 NZ LYS A 27 -2.712 12.362 3.788 1.00 1.00 N ATOM 0 H LYS A 27 -4.607 6.840 0.022 1.00 1.00 H new ATOM 0 HA LYS A 27 -6.702 8.854 0.721 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -3.661 9.277 0.607 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -4.833 10.570 0.769 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -5.656 9.597 2.921 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -4.565 8.236 2.748 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -3.545 9.855 4.288 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -2.599 9.823 2.813 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -3.760 11.887 2.001 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -4.759 11.908 3.440 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -2.857 13.385 3.672 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -2.750 12.119 4.798 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -1.782 12.099 3.404 1.00 1.00 H new ATOM 419 N CYS A 28 -6.623 9.833 -1.577 1.00 1.00 N ATOM 420 CA CYS A 28 -6.758 10.237 -3.003 1.00 1.00 C ATOM 421 C CYS A 28 -6.141 11.621 -3.243 1.00 1.00 C ATOM 422 O CYS A 28 -6.529 12.592 -2.622 1.00 1.00 O ATOM 423 CB CYS A 28 -8.226 10.250 -3.317 1.00 1.00 C ATOM 424 SG CYS A 28 -8.699 10.654 -5.014 1.00 1.00 S ATOM 0 H CYS A 28 -7.272 10.301 -0.944 1.00 1.00 H new ATOM 0 HA CYS A 28 -6.228 9.538 -3.651 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -8.632 9.267 -3.077 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -8.708 10.966 -2.651 1.00 1.00 H new ATOM 429 N MET A 29 -5.191 11.650 -4.144 1.00 1.00 N ATOM 430 CA MET A 29 -4.477 12.909 -4.506 1.00 1.00 C ATOM 431 C MET A 29 -4.433 12.956 -6.033 1.00 1.00 C ATOM 432 O MET A 29 -4.042 11.976 -6.636 1.00 1.00 O ATOM 433 CB MET A 29 -3.050 12.865 -3.924 1.00 1.00 C ATOM 434 CG MET A 29 -3.121 12.586 -2.412 1.00 1.00 C ATOM 435 SD MET A 29 -1.573 12.658 -1.474 1.00 1.00 S ATOM 436 CE MET A 29 -1.118 10.910 -1.594 1.00 1.00 C ATOM 0 H MET A 29 -4.873 10.828 -4.657 1.00 1.00 H new ATOM 0 HA MET A 29 -4.976 13.792 -4.108 1.00 1.00 H new ATOM 0 HB2 MET A 29 -2.467 12.090 -4.421 1.00 1.00 H new ATOM 0 HB3 MET A 29 -2.542 13.812 -4.106 1.00 1.00 H new ATOM 0 HG2 MET A 29 -3.815 13.301 -1.970 1.00 1.00 H new ATOM 0 HG3 MET A 29 -3.553 11.595 -2.273 1.00 1.00 H new ATOM 0 HE1 MET A 29 -0.177 10.742 -1.071 1.00 1.00 H new ATOM 0 HE2 MET A 29 -1.899 10.299 -1.141 1.00 1.00 H new ATOM 0 HE3 MET A 29 -1.004 10.635 -2.643 1.00 1.00 H new ATOM 446 N ASN A 30 -4.822 14.078 -6.596 1.00 1.00 N ATOM 447 CA ASN A 30 -4.840 14.287 -8.086 1.00 1.00 C ATOM 448 C ASN A 30 -5.194 12.963 -8.783 1.00 1.00 C ATOM 449 O ASN A 30 -4.411 12.363 -9.491 1.00 1.00 O ATOM 450 CB ASN A 30 -3.443 14.800 -8.519 1.00 1.00 C ATOM 451 CG ASN A 30 -3.452 15.122 -10.021 1.00 1.00 C ATOM 452 OD1 ASN A 30 -4.205 15.955 -10.487 1.00 1.00 O ATOM 453 ND2 ASN A 30 -2.634 14.487 -10.813 1.00 1.00 N ATOM 0 H ASN A 30 -5.140 14.888 -6.064 1.00 1.00 H new ATOM 0 HA ASN A 30 -5.592 15.023 -8.370 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -3.179 15.690 -7.948 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -2.685 14.047 -8.303 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -2.630 14.691 -11.812 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -1.998 13.786 -10.433 1.00 1.00 H new ATOM 460 N LYS A 31 -6.420 12.592 -8.514 1.00 1.00 N ATOM 461 CA LYS A 31 -7.086 11.367 -9.009 1.00 1.00 C ATOM 462 C LYS A 31 -6.165 10.145 -9.134 1.00 1.00 C ATOM 463 O LYS A 31 -6.191 9.405 -10.099 1.00 1.00 O ATOM 464 CB LYS A 31 -7.768 11.685 -10.387 1.00 1.00 C ATOM 465 CG LYS A 31 -6.776 12.154 -11.493 1.00 1.00 C ATOM 466 CD LYS A 31 -6.510 13.690 -11.469 1.00 1.00 C ATOM 467 CE LYS A 31 -7.490 14.449 -12.395 1.00 1.00 C ATOM 468 NZ LYS A 31 -8.884 14.421 -11.868 1.00 1.00 N ATOM 0 H LYS A 31 -7.029 13.150 -7.916 1.00 1.00 H new ATOM 0 HA LYS A 31 -7.825 11.085 -8.259 1.00 1.00 H new ATOM 0 HB2 LYS A 31 -8.290 10.794 -10.736 1.00 1.00 H new ATOM 0 HB3 LYS A 31 -8.521 12.458 -10.238 1.00 1.00 H new ATOM 0 HG2 LYS A 31 -5.830 11.626 -11.371 1.00 1.00 H new ATOM 0 HG3 LYS A 31 -7.173 11.876 -12.469 1.00 1.00 H new ATOM 0 HD2 LYS A 31 -6.609 14.062 -10.449 1.00 1.00 H new ATOM 0 HD3 LYS A 31 -5.485 13.888 -11.782 1.00 1.00 H new ATOM 0 HE2 LYS A 31 -7.162 15.483 -12.501 1.00 1.00 H new ATOM 0 HE3 LYS A 31 -7.469 14.004 -13.390 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 -9.464 15.113 -12.384 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 -9.284 13.470 -11.995 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 -8.878 14.661 -10.856 1.00 1.00 H new ATOM 482 N LYS A 32 -5.369 10.003 -8.105 1.00 1.00 N ATOM 483 CA LYS A 32 -4.389 8.875 -7.990 1.00 1.00 C ATOM 484 C LYS A 32 -4.552 8.370 -6.560 1.00 1.00 C ATOM 485 O LYS A 32 -4.834 9.168 -5.687 1.00 1.00 O ATOM 486 CB LYS A 32 -2.951 9.376 -8.212 1.00 1.00 C ATOM 487 CG LYS A 32 -2.733 9.661 -9.718 1.00 1.00 C ATOM 488 CD LYS A 32 -1.304 10.193 -10.020 1.00 1.00 C ATOM 489 CE LYS A 32 -1.024 11.558 -9.344 1.00 1.00 C ATOM 490 NZ LYS A 32 -0.806 11.409 -7.876 1.00 1.00 N ATOM 0 H LYS A 32 -5.357 10.644 -7.312 1.00 1.00 H new ATOM 0 HA LYS A 32 -4.569 8.099 -8.734 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -2.775 10.281 -7.630 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.236 8.630 -7.865 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -2.905 8.747 -10.286 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -3.468 10.391 -10.057 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -0.569 9.464 -9.678 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -1.177 10.292 -11.098 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -0.145 12.016 -9.798 1.00 1.00 H new ATOM 0 HE3 LYS A 32 -1.863 12.231 -9.521 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 -1.604 11.833 -7.362 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 -0.737 10.399 -7.636 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 0.075 11.890 -7.605 1.00 1.00 H new ATOM 504 N CYS A 33 -4.368 7.094 -6.324 1.00 1.00 N ATOM 505 CA CYS A 33 -4.529 6.585 -4.939 1.00 1.00 C ATOM 506 C CYS A 33 -3.214 6.244 -4.246 1.00 1.00 C ATOM 507 O CYS A 33 -2.221 5.928 -4.871 1.00 1.00 O ATOM 508 CB CYS A 33 -5.439 5.352 -5.008 1.00 1.00 C ATOM 509 SG CYS A 33 -5.774 4.441 -3.481 1.00 1.00 S ATOM 0 H CYS A 33 -4.117 6.396 -7.024 1.00 1.00 H new ATOM 0 HA CYS A 33 -4.966 7.378 -4.332 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -6.396 5.669 -5.422 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -4.999 4.654 -5.721 1.00 1.00 H new ATOM 514 N ARG A 34 -3.278 6.345 -2.944 1.00 1.00 N ATOM 515 CA ARG A 34 -2.126 6.058 -2.055 1.00 1.00 C ATOM 516 C ARG A 34 -2.604 5.069 -0.992 1.00 1.00 C ATOM 517 O ARG A 34 -3.754 5.114 -0.611 1.00 1.00 O ATOM 518 CB ARG A 34 -1.690 7.401 -1.450 1.00 1.00 C ATOM 519 CG ARG A 34 -0.382 7.288 -0.614 1.00 1.00 C ATOM 520 CD ARG A 34 -0.683 6.854 0.838 1.00 1.00 C ATOM 521 NE ARG A 34 0.612 6.512 1.500 1.00 1.00 N ATOM 522 CZ ARG A 34 0.935 7.056 2.641 1.00 1.00 C ATOM 523 NH1 ARG A 34 1.071 8.352 2.719 1.00 1.00 N ATOM 524 NH2 ARG A 34 1.111 6.277 3.672 1.00 1.00 N ATOM 0 H ARG A 34 -4.122 6.628 -2.446 1.00 1.00 H new ATOM 0 HA ARG A 34 -1.276 5.614 -2.572 1.00 1.00 H new ATOM 0 HB2 ARG A 34 -1.542 8.125 -2.251 1.00 1.00 H new ATOM 0 HB3 ARG A 34 -2.489 7.786 -0.816 1.00 1.00 H new ATOM 0 HG2 ARG A 34 0.290 6.567 -1.080 1.00 1.00 H new ATOM 0 HG3 ARG A 34 0.134 8.248 -0.610 1.00 1.00 H new ATOM 0 HD2 ARG A 34 -1.186 7.656 1.378 1.00 1.00 H new ATOM 0 HD3 ARG A 34 -1.353 5.994 0.847 1.00 1.00 H new ATOM 0 HE ARG A 34 1.248 5.849 1.057 1.00 1.00 H new ATOM 0 HH11 ARG A 34 0.925 8.931 1.892 1.00 1.00 H new ATOM 0 HH12 ARG A 34 1.323 8.786 3.607 1.00 1.00 H new ATOM 0 HH21 ARG A 34 0.996 5.268 3.575 1.00 1.00 H new ATOM 0 HH22 ARG A 34 1.364 6.676 4.576 1.00 1.00 H new ATOM 538 N CYS A 35 -1.727 4.204 -0.545 1.00 1.00 N ATOM 539 CA CYS A 35 -2.100 3.211 0.494 1.00 1.00 C ATOM 540 C CYS A 35 -1.074 3.284 1.629 1.00 1.00 C ATOM 541 O CYS A 35 -0.011 3.846 1.465 1.00 1.00 O ATOM 542 CB CYS A 35 -2.106 1.851 -0.161 1.00 1.00 C ATOM 543 SG CYS A 35 -3.114 1.709 -1.656 1.00 1.00 S ATOM 0 H CYS A 35 -0.759 4.148 -0.863 1.00 1.00 H new ATOM 0 HA CYS A 35 -3.085 3.409 0.916 1.00 1.00 H new ATOM 0 HB2 CYS A 35 -1.079 1.583 -0.410 1.00 1.00 H new ATOM 0 HB3 CYS A 35 -2.460 1.119 0.565 1.00 1.00 H new ATOM 548 N TYR A 36 -1.427 2.710 2.748 1.00 1.00 N ATOM 549 CA TYR A 36 -0.552 2.691 3.942 1.00 1.00 C ATOM 550 C TYR A 36 0.004 1.282 4.184 1.00 1.00 C ATOM 551 O TYR A 36 1.077 1.152 4.738 1.00 1.00 O ATOM 552 CB TYR A 36 -1.411 3.180 5.091 1.00 1.00 C ATOM 553 CG TYR A 36 -1.404 4.724 5.126 1.00 1.00 C ATOM 554 CD1 TYR A 36 -1.948 5.474 4.096 1.00 1.00 C ATOM 555 CD2 TYR A 36 -0.839 5.386 6.199 1.00 1.00 C ATOM 556 CE1 TYR A 36 -1.927 6.851 4.141 1.00 1.00 C ATOM 557 CE2 TYR A 36 -0.818 6.765 6.242 1.00 1.00 C ATOM 558 CZ TYR A 36 -1.360 7.507 5.214 1.00 1.00 C ATOM 559 OH TYR A 36 -1.332 8.885 5.261 1.00 1.00 O ATOM 0 H TYR A 36 -2.321 2.238 2.881 1.00 1.00 H new ATOM 0 HA TYR A 36 0.322 3.332 3.822 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -2.431 2.814 4.976 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -1.034 2.784 6.034 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -2.393 4.974 3.249 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -0.410 4.819 7.012 1.00 1.00 H new ATOM 0 HE1 TYR A 36 -2.357 7.421 3.331 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -0.373 7.267 7.088 1.00 1.00 H new ATOM 0 HH TYR A 36 -0.896 9.175 6.089 1.00 1.00 H new ATOM 569 N SER A 37 -0.761 0.300 3.767 1.00 1.00 N ATOM 570 CA SER A 37 -0.421 -1.159 3.890 1.00 1.00 C ATOM 571 C SER A 37 1.058 -1.473 4.218 1.00 1.00 C ATOM 572 O SER A 37 1.276 -2.011 5.290 1.00 1.00 O ATOM 573 CB SER A 37 -0.831 -1.841 2.561 1.00 1.00 C ATOM 574 OG SER A 37 -0.601 -3.225 2.785 1.00 1.00 O ATOM 575 OXT SER A 37 1.889 -1.156 3.379 1.00 1.00 O ATOM 0 H SER A 37 -1.663 0.462 3.319 1.00 1.00 H new ATOM 0 HA SER A 37 -0.970 -1.545 4.749 1.00 1.00 H new ATOM 0 HB2 SER A 37 -1.876 -1.646 2.321 1.00 1.00 H new ATOM 0 HB3 SER A 37 -0.238 -1.470 1.725 1.00 1.00 H new ATOM 0 HG SER A 37 0.053 -3.557 2.135 1.00 1.00 H new TER 581 SER A 37