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+ 156:sc= 0.755 (180deg=0.0346) USER MOD Set 1.2: A 36 TYR OH : rot 180:sc= 0.279 USER MOD Set 2.1: A 15 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 18 LYS NZ :NH3+ -147:sc= -3.68! (180deg=-5.6!) USER MOD Set 3.1: A 8 THR OG1 : rot 86:sc= 0.284 USER MOD Set 3.2: A 12 GLN : amide:sc= 0.309 K(o=0.59,f=-1.5!) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.662 (180deg=-0.662) USER MOD Single : A 3 THR OG1 : rot 14:sc= 0.537 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 USER MOD Single : A 10 SER OG : rot 180:sc= -0.385 USER MOD Single : A 11 ASN : amide:sc= -0.79 K(o=-0.79,f=-1.8) USER MOD Single : A 21 HIS : no HD1:sc= -3.1 X(o=-3.1,f=-3.1) USER MOD Single : A 22 ASN : amide:sc=-0.00205 X(o=-0.002,f=-0.002) USER MOD Single : A 23 THR OG1 : rot -80:sc= 0.678 USER MOD Single : A 24 ASN : amide:sc= -0.837 K(o=-0.84,f=-1.6) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.164 K(o=-0.16,f=-1.4) USER MOD Single : A 31 LYS NZ :NH3+ -160:sc= -0.127 (180deg=-0.692) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0.169 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 0.211 0.650 1.109 1.00 1.00 N HETATM 2 CA PCA A 1 1.455 1.221 0.549 1.00 1.00 C HETATM 3 CB PCA A 1 2.426 0.044 0.544 1.00 1.00 C HETATM 4 CG PCA A 1 1.886 -0.840 1.691 1.00 1.00 C HETATM 5 CD PCA A 1 0.398 -0.473 1.733 1.00 1.00 C HETATM 6 OE PCA A 1 -0.458 -1.143 2.272 1.00 1.00 O HETATM 7 C PCA A 1 1.127 1.780 -0.843 1.00 1.00 C HETATM 8 O PCA A 1 0.675 1.031 -1.684 1.00 1.00 O HETATM 0 H2 PCA A 1 0.402 0.262 2.055 1.00 1.00 H new HETATM 0 HA PCA A 1 1.892 2.051 1.104 1.00 1.00 H new HETATM 0 HB2 PCA A 1 2.421 -0.482 -0.411 1.00 1.00 H new HETATM 0 HB3 PCA A 1 3.452 0.364 0.726 1.00 1.00 H new HETATM 0 HG2 PCA A 1 2.035 -1.901 1.488 1.00 1.00 H new HETATM 0 HG3 PCA A 1 2.383 -0.623 2.637 1.00 1.00 H new ATOM 15 N PHE A 2 1.350 3.062 -1.020 1.00 1.00 N ATOM 16 CA PHE A 2 1.094 3.795 -2.317 1.00 1.00 C ATOM 17 C PHE A 2 0.941 2.928 -3.580 1.00 1.00 C ATOM 18 O PHE A 2 1.689 1.995 -3.805 1.00 1.00 O ATOM 19 CB PHE A 2 2.245 4.801 -2.540 1.00 1.00 C ATOM 20 CG PHE A 2 2.057 5.593 -3.844 1.00 1.00 C ATOM 21 CD1 PHE A 2 1.025 6.490 -3.939 1.00 1.00 C ATOM 22 CD2 PHE A 2 2.904 5.427 -4.925 1.00 1.00 C ATOM 23 CE1 PHE A 2 0.819 7.221 -5.089 1.00 1.00 C ATOM 24 CE2 PHE A 2 2.707 6.154 -6.082 1.00 1.00 C ATOM 25 CZ PHE A 2 1.663 7.053 -6.166 1.00 1.00 C ATOM 0 H PHE A 2 1.718 3.664 -0.283 1.00 1.00 H new ATOM 0 HA PHE A 2 0.121 4.269 -2.190 1.00 1.00 H new ATOM 0 HB2 PHE A 2 2.294 5.491 -1.698 1.00 1.00 H new ATOM 0 HB3 PHE A 2 3.195 4.267 -2.571 1.00 1.00 H new ATOM 0 HD1 PHE A 2 0.362 6.626 -3.098 1.00 1.00 H new ATOM 0 HD2 PHE A 2 3.723 4.726 -4.864 1.00 1.00 H new ATOM 0 HE1 PHE A 2 -0.000 7.922 -5.146 1.00 1.00 H new ATOM 0 HE2 PHE A 2 3.371 6.019 -6.923 1.00 1.00 H new ATOM 0 HZ PHE A 2 1.508 7.622 -7.071 1.00 1.00 H new ATOM 35 N THR A 3 -0.033 3.296 -4.369 1.00 1.00 N ATOM 36 CA THR A 3 -0.332 2.573 -5.636 1.00 1.00 C ATOM 37 C THR A 3 -0.218 3.515 -6.830 1.00 1.00 C ATOM 38 O THR A 3 -0.018 4.705 -6.690 1.00 1.00 O ATOM 39 CB THR A 3 -1.765 1.991 -5.560 1.00 1.00 C ATOM 40 OG1 THR A 3 -2.609 3.084 -5.221 1.00 1.00 O ATOM 41 CG2 THR A 3 -1.893 0.981 -4.399 1.00 1.00 C ATOM 0 H THR A 3 -0.648 4.088 -4.182 1.00 1.00 H new ATOM 0 HA THR A 3 0.389 1.766 -5.766 1.00 1.00 H new ATOM 0 HB THR A 3 -2.014 1.501 -6.501 1.00 1.00 H new ATOM 0 HG1 THR A 3 -2.122 3.925 -5.348 1.00 1.00 H new ATOM 0 HG21 THR A 3 -2.909 0.588 -4.369 1.00 1.00 H new ATOM 0 HG22 THR A 3 -1.191 0.161 -4.551 1.00 1.00 H new ATOM 0 HG23 THR A 3 -1.669 1.480 -3.456 1.00 1.00 H new ATOM 49 N GLN A 4 -0.363 2.907 -7.974 1.00 1.00 N ATOM 50 CA GLN A 4 -0.294 3.614 -9.276 1.00 1.00 C ATOM 51 C GLN A 4 -1.668 3.463 -9.943 1.00 1.00 C ATOM 52 O GLN A 4 -1.797 3.251 -11.134 1.00 1.00 O ATOM 53 CB GLN A 4 0.839 2.971 -10.123 1.00 1.00 C ATOM 54 CG GLN A 4 0.616 1.446 -10.293 1.00 1.00 C ATOM 55 CD GLN A 4 1.757 0.859 -11.134 1.00 1.00 C ATOM 56 OE1 GLN A 4 1.947 1.211 -12.281 1.00 1.00 O ATOM 57 NE2 GLN A 4 2.539 -0.038 -10.601 1.00 1.00 N ATOM 0 H GLN A 4 -0.534 1.905 -8.058 1.00 1.00 H new ATOM 0 HA GLN A 4 -0.066 4.674 -9.167 1.00 1.00 H new ATOM 0 HB2 GLN A 4 0.879 3.447 -11.103 1.00 1.00 H new ATOM 0 HB3 GLN A 4 1.801 3.149 -9.643 1.00 1.00 H new ATOM 0 HG2 GLN A 4 0.581 0.961 -9.318 1.00 1.00 H new ATOM 0 HG3 GLN A 4 -0.342 1.258 -10.777 1.00 1.00 H new ATOM 0 HE21 GLN A 4 2.387 -0.340 -9.639 1.00 1.00 H new ATOM 0 HE22 GLN A 4 3.303 -0.438 -11.146 1.00 1.00 H new ATOM 66 N GLU A 5 -2.657 3.591 -9.096 1.00 1.00 N ATOM 67 CA GLU A 5 -4.088 3.484 -9.511 1.00 1.00 C ATOM 68 C GLU A 5 -4.714 4.872 -9.394 1.00 1.00 C ATOM 69 O GLU A 5 -4.124 5.757 -8.809 1.00 1.00 O ATOM 70 CB GLU A 5 -4.770 2.488 -8.568 1.00 1.00 C ATOM 71 CG GLU A 5 -6.224 2.162 -9.001 1.00 1.00 C ATOM 72 CD GLU A 5 -6.257 1.645 -10.452 1.00 1.00 C ATOM 73 OE1 GLU A 5 -5.692 0.585 -10.667 1.00 1.00 O ATOM 74 OE2 GLU A 5 -6.845 2.344 -11.262 1.00 1.00 O ATOM 0 H GLU A 5 -2.526 3.771 -8.101 1.00 1.00 H new ATOM 0 HA GLU A 5 -4.197 3.134 -10.538 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -4.189 1.567 -8.535 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -4.778 2.896 -7.557 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -6.648 1.413 -8.333 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -6.844 3.054 -8.913 1.00 1.00 H new ATOM 81 N SER A 6 -5.890 5.012 -9.953 1.00 1.00 N ATOM 82 CA SER A 6 -6.616 6.290 -9.922 1.00 1.00 C ATOM 83 C SER A 6 -7.793 6.238 -8.950 1.00 1.00 C ATOM 84 O SER A 6 -8.271 5.182 -8.580 1.00 1.00 O ATOM 85 CB SER A 6 -7.110 6.577 -11.318 1.00 1.00 C ATOM 86 OG SER A 6 -5.930 6.685 -12.104 1.00 1.00 O ATOM 0 H SER A 6 -6.380 4.262 -10.441 1.00 1.00 H new ATOM 0 HA SER A 6 -5.947 7.079 -9.579 1.00 1.00 H new ATOM 0 HB2 SER A 6 -7.756 5.778 -11.681 1.00 1.00 H new ATOM 0 HB3 SER A 6 -7.693 7.498 -11.350 1.00 1.00 H new ATOM 0 HG SER A 6 -6.173 6.872 -13.035 1.00 1.00 H new ATOM 92 N CYS A 7 -8.209 7.417 -8.575 1.00 1.00 N ATOM 93 CA CYS A 7 -9.348 7.588 -7.625 1.00 1.00 C ATOM 94 C CYS A 7 -10.216 8.772 -8.012 1.00 1.00 C ATOM 95 O CYS A 7 -9.894 9.581 -8.863 1.00 1.00 O ATOM 96 CB CYS A 7 -8.779 7.797 -6.229 1.00 1.00 C ATOM 97 SG CYS A 7 -7.687 9.225 -6.048 1.00 1.00 S ATOM 0 H CYS A 7 -7.796 8.293 -8.896 1.00 1.00 H new ATOM 0 HA CYS A 7 -9.975 6.697 -7.654 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -9.607 7.902 -5.529 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -8.230 6.901 -5.940 1.00 1.00 H new ATOM 102 N THR A 8 -11.313 8.787 -7.319 1.00 1.00 N ATOM 103 CA THR A 8 -12.365 9.825 -7.457 1.00 1.00 C ATOM 104 C THR A 8 -12.416 10.448 -6.060 1.00 1.00 C ATOM 105 O THR A 8 -12.459 11.653 -5.904 1.00 1.00 O ATOM 106 CB THR A 8 -13.697 9.167 -7.804 1.00 1.00 C ATOM 107 OG1 THR A 8 -13.445 8.441 -9.002 1.00 1.00 O ATOM 108 CG2 THR A 8 -14.766 10.214 -8.173 1.00 1.00 C ATOM 0 H THR A 8 -11.535 8.078 -6.620 1.00 1.00 H new ATOM 0 HA THR A 8 -12.166 10.555 -8.242 1.00 1.00 H new ATOM 0 HB THR A 8 -14.049 8.573 -6.960 1.00 1.00 H new ATOM 0 HG1 THR A 8 -13.084 7.558 -8.779 1.00 1.00 H new ATOM 0 HG21 THR A 8 -15.702 9.709 -8.414 1.00 1.00 H new ATOM 0 HG22 THR A 8 -14.923 10.886 -7.329 1.00 1.00 H new ATOM 0 HG23 THR A 8 -14.430 10.788 -9.037 1.00 1.00 H new ATOM 116 N ALA A 9 -12.407 9.563 -5.091 1.00 1.00 N ATOM 117 CA ALA A 9 -12.450 9.965 -3.652 1.00 1.00 C ATOM 118 C ALA A 9 -11.469 9.126 -2.817 1.00 1.00 C ATOM 119 O ALA A 9 -10.933 8.141 -3.289 1.00 1.00 O ATOM 120 CB ALA A 9 -13.881 9.765 -3.143 1.00 1.00 C ATOM 0 H ALA A 9 -12.371 8.555 -5.244 1.00 1.00 H new ATOM 0 HA ALA A 9 -12.155 11.010 -3.555 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -13.937 10.052 -2.093 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -14.564 10.383 -3.725 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -14.161 8.717 -3.248 1.00 1.00 H new ATOM 126 N SER A 10 -11.274 9.550 -1.592 1.00 1.00 N ATOM 127 CA SER A 10 -10.362 8.846 -0.647 1.00 1.00 C ATOM 128 C SER A 10 -11.116 7.571 -0.255 1.00 1.00 C ATOM 129 O SER A 10 -10.581 6.480 -0.206 1.00 1.00 O ATOM 130 CB SER A 10 -10.113 9.734 0.584 1.00 1.00 C ATOM 131 OG SER A 10 -9.314 8.949 1.460 1.00 1.00 O ATOM 0 H SER A 10 -11.723 10.378 -1.201 1.00 1.00 H new ATOM 0 HA SER A 10 -9.389 8.621 -1.083 1.00 1.00 H new ATOM 0 HB2 SER A 10 -9.602 10.656 0.307 1.00 1.00 H new ATOM 0 HB3 SER A 10 -11.052 10.020 1.059 1.00 1.00 H new ATOM 0 HG SER A 10 -9.117 9.462 2.271 1.00 1.00 H new ATOM 137 N ASN A 11 -12.373 7.807 0.016 1.00 1.00 N ATOM 138 CA ASN A 11 -13.319 6.736 0.413 1.00 1.00 C ATOM 139 C ASN A 11 -13.270 5.589 -0.596 1.00 1.00 C ATOM 140 O ASN A 11 -13.449 4.433 -0.266 1.00 1.00 O ATOM 141 CB ASN A 11 -14.718 7.348 0.491 1.00 1.00 C ATOM 142 CG ASN A 11 -15.742 6.332 1.019 1.00 1.00 C ATOM 143 OD1 ASN A 11 -16.021 5.323 0.403 1.00 1.00 O ATOM 144 ND2 ASN A 11 -16.326 6.567 2.162 1.00 1.00 N ATOM 0 H ASN A 11 -12.792 8.736 -0.025 1.00 1.00 H new ATOM 0 HA ASN A 11 -13.047 6.324 1.385 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -14.700 8.221 1.143 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -15.022 7.694 -0.497 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -17.010 5.906 2.531 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -16.098 7.411 2.687 1.00 1.00 H new ATOM 151 N GLN A 12 -13.013 5.989 -1.812 1.00 1.00 N ATOM 152 CA GLN A 12 -12.920 5.046 -2.950 1.00 1.00 C ATOM 153 C GLN A 12 -11.493 4.503 -3.013 1.00 1.00 C ATOM 154 O GLN A 12 -11.295 3.340 -3.304 1.00 1.00 O ATOM 155 CB GLN A 12 -13.254 5.808 -4.229 1.00 1.00 C ATOM 156 CG GLN A 12 -13.402 4.859 -5.430 1.00 1.00 C ATOM 157 CD GLN A 12 -13.544 5.724 -6.687 1.00 1.00 C ATOM 158 OE1 GLN A 12 -12.585 6.293 -7.171 1.00 1.00 O ATOM 159 NE2 GLN A 12 -14.716 5.856 -7.244 1.00 1.00 N ATOM 0 H GLN A 12 -12.859 6.965 -2.065 1.00 1.00 H new ATOM 0 HA GLN A 12 -13.615 4.214 -2.832 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -14.180 6.367 -4.089 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -12.470 6.537 -4.435 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -12.534 4.205 -5.511 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -14.274 4.217 -5.306 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -15.527 5.382 -6.845 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -14.822 6.433 -8.079 1.00 1.00 H new ATOM 168 N CYS A 13 -10.546 5.366 -2.734 1.00 1.00 N ATOM 169 CA CYS A 13 -9.103 4.953 -2.766 1.00 1.00 C ATOM 170 C CYS A 13 -8.901 3.760 -1.834 1.00 1.00 C ATOM 171 O CYS A 13 -8.052 2.922 -2.069 1.00 1.00 O ATOM 172 CB CYS A 13 -8.215 6.130 -2.325 1.00 1.00 C ATOM 173 SG CYS A 13 -6.445 5.825 -2.090 1.00 1.00 S ATOM 0 H CYS A 13 -10.708 6.342 -2.485 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.825 4.667 -3.780 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.321 6.923 -3.066 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -8.614 6.515 -1.387 1.00 1.00 H new ATOM 178 N TRP A 14 -9.699 3.729 -0.794 1.00 1.00 N ATOM 179 CA TRP A 14 -9.614 2.615 0.193 1.00 1.00 C ATOM 180 C TRP A 14 -9.866 1.289 -0.536 1.00 1.00 C ATOM 181 O TRP A 14 -9.149 0.324 -0.359 1.00 1.00 O ATOM 182 CB TRP A 14 -10.682 2.757 1.273 1.00 1.00 C ATOM 183 CG TRP A 14 -10.634 4.107 1.989 1.00 1.00 C ATOM 184 CD1 TRP A 14 -9.546 4.906 2.133 1.00 1.00 C ATOM 185 CD2 TRP A 14 -11.682 4.676 2.608 1.00 1.00 C ATOM 186 NE1 TRP A 14 -10.008 5.917 2.842 1.00 1.00 N ATOM 187 CE2 TRP A 14 -11.288 5.878 3.183 1.00 1.00 C ATOM 188 CE3 TRP A 14 -13.000 4.235 2.727 1.00 1.00 C ATOM 189 CZ2 TRP A 14 -12.214 6.646 3.885 1.00 1.00 C ATOM 190 CZ3 TRP A 14 -13.924 5.003 3.430 1.00 1.00 C ATOM 191 CH2 TRP A 14 -13.531 6.209 4.009 1.00 1.00 C ATOM 0 H TRP A 14 -10.408 4.433 -0.588 1.00 1.00 H new ATOM 0 HA TRP A 14 -8.626 2.641 0.653 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -11.666 2.626 0.822 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -10.558 1.959 2.005 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -8.545 4.751 1.758 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -9.407 6.694 3.116 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -13.302 3.302 2.276 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -11.911 7.581 4.333 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -14.945 4.665 3.527 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -14.248 6.805 4.554 1.00 1.00 H new ATOM 202 N SER A 15 -10.903 1.314 -1.338 1.00 1.00 N ATOM 203 CA SER A 15 -11.314 0.130 -2.133 1.00 1.00 C ATOM 204 C SER A 15 -10.166 -0.312 -3.038 1.00 1.00 C ATOM 205 O SER A 15 -9.876 -1.486 -3.143 1.00 1.00 O ATOM 206 CB SER A 15 -12.548 0.485 -2.984 1.00 1.00 C ATOM 207 OG SER A 15 -12.898 -0.742 -3.609 1.00 1.00 O ATOM 0 H SER A 15 -11.494 2.134 -1.473 1.00 1.00 H new ATOM 0 HA SER A 15 -11.566 -0.688 -1.458 1.00 1.00 H new ATOM 0 HB2 SER A 15 -13.362 0.866 -2.367 1.00 1.00 H new ATOM 0 HB3 SER A 15 -12.318 1.256 -3.719 1.00 1.00 H new ATOM 0 HG SER A 15 -13.685 -0.607 -4.177 1.00 1.00 H new ATOM 213 N ILE A 16 -9.556 0.663 -3.660 1.00 1.00 N ATOM 214 CA ILE A 16 -8.411 0.380 -4.579 1.00 1.00 C ATOM 215 C ILE A 16 -7.324 -0.335 -3.779 1.00 1.00 C ATOM 216 O ILE A 16 -6.785 -1.331 -4.214 1.00 1.00 O ATOM 217 CB ILE A 16 -7.889 1.721 -5.171 1.00 1.00 C ATOM 218 CG1 ILE A 16 -8.715 2.156 -6.419 1.00 1.00 C ATOM 219 CG2 ILE A 16 -6.390 1.664 -5.549 1.00 1.00 C ATOM 220 CD1 ILE A 16 -10.156 2.533 -6.050 1.00 1.00 C ATOM 0 H ILE A 16 -9.802 1.649 -3.571 1.00 1.00 H new ATOM 0 HA ILE A 16 -8.719 -0.257 -5.408 1.00 1.00 H new ATOM 0 HB ILE A 16 -8.012 2.459 -4.379 1.00 1.00 H new ATOM 0 HG12 ILE A 16 -8.229 3.006 -6.898 1.00 1.00 H new ATOM 0 HG13 ILE A 16 -8.727 1.345 -7.147 1.00 1.00 H new ATOM 0 HG21 ILE A 16 -6.081 2.626 -5.957 1.00 1.00 H new ATOM 0 HG22 ILE A 16 -5.799 1.439 -4.661 1.00 1.00 H new ATOM 0 HG23 ILE A 16 -6.232 0.886 -6.296 1.00 1.00 H new ATOM 0 HD11 ILE A 16 -10.696 2.830 -6.949 1.00 1.00 H new ATOM 0 HD12 ILE A 16 -10.652 1.675 -5.596 1.00 1.00 H new ATOM 0 HD13 ILE A 16 -10.145 3.362 -5.343 1.00 1.00 H new ATOM 232 N CYS A 17 -7.045 0.202 -2.624 1.00 1.00 N ATOM 233 CA CYS A 17 -6.002 -0.393 -1.739 1.00 1.00 C ATOM 234 C CYS A 17 -6.400 -1.802 -1.302 1.00 1.00 C ATOM 235 O CYS A 17 -5.559 -2.657 -1.136 1.00 1.00 O ATOM 236 CB CYS A 17 -5.824 0.511 -0.520 1.00 1.00 C ATOM 237 SG CYS A 17 -5.344 2.222 -0.853 1.00 1.00 S ATOM 0 H CYS A 17 -7.499 1.036 -2.251 1.00 1.00 H new ATOM 0 HA CYS A 17 -5.062 -0.469 -2.286 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -6.760 0.521 0.038 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -5.071 0.065 0.129 1.00 1.00 H new ATOM 242 N LYS A 18 -7.678 -1.997 -1.132 1.00 1.00 N ATOM 243 CA LYS A 18 -8.217 -3.316 -0.706 1.00 1.00 C ATOM 244 C LYS A 18 -8.023 -4.369 -1.805 1.00 1.00 C ATOM 245 O LYS A 18 -7.790 -5.526 -1.509 1.00 1.00 O ATOM 246 CB LYS A 18 -9.703 -3.126 -0.389 1.00 1.00 C ATOM 247 CG LYS A 18 -10.312 -4.434 0.179 1.00 1.00 C ATOM 248 CD LYS A 18 -11.841 -4.314 0.433 1.00 1.00 C ATOM 249 CE LYS A 18 -12.649 -4.258 -0.891 1.00 1.00 C ATOM 250 NZ LYS A 18 -12.503 -2.937 -1.562 1.00 1.00 N ATOM 0 H LYS A 18 -8.387 -1.278 -1.275 1.00 1.00 H new ATOM 0 HA LYS A 18 -7.684 -3.675 0.174 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -9.826 -2.318 0.332 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -10.238 -2.831 -1.292 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -10.125 -5.251 -0.518 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -9.810 -4.690 1.112 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -12.177 -5.164 1.027 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -12.042 -3.417 1.018 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -12.308 -5.047 -1.561 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -13.702 -4.448 -0.684 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -13.385 -2.701 -2.059 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -12.301 -2.206 -0.850 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -11.721 -2.980 -2.246 1.00 1.00 H new ATOM 264 N ARG A 19 -8.122 -3.942 -3.040 1.00 1.00 N ATOM 265 CA ARG A 19 -7.952 -4.883 -4.177 1.00 1.00 C ATOM 266 C ARG A 19 -6.519 -4.865 -4.732 1.00 1.00 C ATOM 267 O ARG A 19 -6.182 -5.648 -5.599 1.00 1.00 O ATOM 268 CB ARG A 19 -8.988 -4.489 -5.237 1.00 1.00 C ATOM 269 CG ARG A 19 -8.752 -3.095 -5.832 1.00 1.00 C ATOM 270 CD ARG A 19 -10.003 -2.642 -6.599 1.00 1.00 C ATOM 271 NE ARG A 19 -11.081 -2.412 -5.589 1.00 1.00 N ATOM 272 CZ ARG A 19 -12.207 -3.073 -5.639 1.00 1.00 C ATOM 273 NH1 ARG A 19 -12.958 -2.976 -6.701 1.00 1.00 N ATOM 274 NH2 ARG A 19 -12.540 -3.810 -4.616 1.00 1.00 N ATOM 0 H ARG A 19 -8.314 -2.976 -3.305 1.00 1.00 H new ATOM 0 HA ARG A 19 -8.114 -5.910 -3.850 1.00 1.00 H new ATOM 0 HB2 ARG A 19 -8.973 -5.226 -6.040 1.00 1.00 H new ATOM 0 HB3 ARG A 19 -9.983 -4.522 -4.792 1.00 1.00 H new ATOM 0 HG2 ARG A 19 -8.523 -2.384 -5.038 1.00 1.00 H new ATOM 0 HG3 ARG A 19 -7.891 -3.115 -6.500 1.00 1.00 H new ATOM 0 HD2 ARG A 19 -9.801 -1.730 -7.161 1.00 1.00 H new ATOM 0 HD3 ARG A 19 -10.307 -3.400 -7.321 1.00 1.00 H new ATOM 0 HE ARG A 19 -10.935 -1.727 -4.848 1.00 1.00 H new ATOM 0 HH11 ARG A 19 -12.664 -2.389 -7.481 1.00 1.00 H new ATOM 0 HH12 ARG A 19 -13.839 -3.488 -6.751 1.00 1.00 H new ATOM 0 HH21 ARG A 19 -11.927 -3.860 -3.802 1.00 1.00 H new ATOM 0 HH22 ARG A 19 -13.414 -4.336 -4.629 1.00 1.00 H new ATOM 288 N LEU A 20 -5.727 -3.964 -4.204 1.00 1.00 N ATOM 289 CA LEU A 20 -4.293 -3.820 -4.627 1.00 1.00 C ATOM 290 C LEU A 20 -3.385 -4.261 -3.480 1.00 1.00 C ATOM 291 O LEU A 20 -2.760 -5.302 -3.547 1.00 1.00 O ATOM 292 CB LEU A 20 -3.964 -2.325 -4.997 1.00 1.00 C ATOM 293 CG LEU A 20 -4.042 -2.118 -6.519 1.00 1.00 C ATOM 294 CD1 LEU A 20 -5.436 -2.350 -7.019 1.00 1.00 C ATOM 295 CD2 LEU A 20 -3.552 -0.715 -6.910 1.00 1.00 C ATOM 0 H LEU A 20 -6.019 -3.306 -3.481 1.00 1.00 H new ATOM 0 HA LEU A 20 -4.126 -4.443 -5.506 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -4.665 -1.657 -4.497 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -2.967 -2.066 -4.639 1.00 1.00 H new ATOM 0 HG LEU A 20 -3.385 -2.849 -6.990 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -5.466 -2.198 -8.098 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -5.740 -3.371 -6.788 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -6.117 -1.650 -6.535 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -3.618 -0.595 -7.991 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -4.174 0.036 -6.423 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -2.517 -0.590 -6.593 1.00 1.00 H new ATOM 307 N HIS A 21 -3.352 -3.442 -2.464 1.00 1.00 N ATOM 308 CA HIS A 21 -2.512 -3.720 -1.258 1.00 1.00 C ATOM 309 C HIS A 21 -3.364 -4.065 -0.018 1.00 1.00 C ATOM 310 O HIS A 21 -3.084 -3.613 1.071 1.00 1.00 O ATOM 311 CB HIS A 21 -1.633 -2.472 -0.966 1.00 1.00 C ATOM 312 CG HIS A 21 -0.606 -2.205 -2.066 1.00 1.00 C ATOM 313 ND1 HIS A 21 0.544 -1.654 -1.873 1.00 1.00 N ATOM 314 CD2 HIS A 21 -0.640 -2.450 -3.419 1.00 1.00 C ATOM 315 CE1 HIS A 21 1.178 -1.560 -3.000 1.00 1.00 C ATOM 316 NE2 HIS A 21 0.475 -2.045 -3.992 1.00 1.00 N ATOM 0 H HIS A 21 -3.883 -2.572 -2.416 1.00 1.00 H new ATOM 0 HA HIS A 21 -1.889 -4.590 -1.468 1.00 1.00 H new ATOM 0 HB2 HIS A 21 -2.275 -1.598 -0.854 1.00 1.00 H new ATOM 0 HB3 HIS A 21 -1.115 -2.611 -0.017 1.00 1.00 H new ATOM 0 HD2 HIS A 21 -1.466 -2.911 -3.940 1.00 1.00 H new ATOM 0 HE1 HIS A 21 2.165 -1.134 -3.107 1.00 1.00 H new ATOM 0 HE2 HIS A 21 0.731 -2.097 -4.978 1.00 1.00 H new ATOM 324 N ASN A 22 -4.369 -4.873 -0.248 1.00 1.00 N ATOM 325 CA ASN A 22 -5.349 -5.368 0.775 1.00 1.00 C ATOM 326 C ASN A 22 -5.524 -4.518 2.048 1.00 1.00 C ATOM 327 O ASN A 22 -5.529 -5.021 3.156 1.00 1.00 O ATOM 328 CB ASN A 22 -4.910 -6.793 1.146 1.00 1.00 C ATOM 329 CG ASN A 22 -4.671 -7.598 -0.133 1.00 1.00 C ATOM 330 OD1 ASN A 22 -5.585 -7.950 -0.853 1.00 1.00 O ATOM 331 ND2 ASN A 22 -3.440 -7.898 -0.442 1.00 1.00 N ATOM 0 H ASN A 22 -4.563 -5.237 -1.181 1.00 1.00 H new ATOM 0 HA ASN A 22 -6.335 -5.313 0.314 1.00 1.00 H new ATOM 0 HB2 ASN A 22 -4.000 -6.761 1.745 1.00 1.00 H new ATOM 0 HB3 ASN A 22 -5.675 -7.275 1.755 1.00 1.00 H new ATOM 0 HD21 ASN A 22 -3.242 -8.429 -1.290 1.00 1.00 H new ATOM 0 HD22 ASN A 22 -2.675 -7.601 0.164 1.00 1.00 H new ATOM 338 N THR A 23 -5.662 -3.238 1.829 1.00 1.00 N ATOM 339 CA THR A 23 -5.850 -2.264 2.945 1.00 1.00 C ATOM 340 C THR A 23 -7.022 -1.320 2.659 1.00 1.00 C ATOM 341 O THR A 23 -7.514 -1.246 1.550 1.00 1.00 O ATOM 342 CB THR A 23 -4.534 -1.470 3.134 1.00 1.00 C ATOM 343 OG1 THR A 23 -4.051 -1.156 1.833 1.00 1.00 O ATOM 344 CG2 THR A 23 -3.462 -2.337 3.825 1.00 1.00 C ATOM 0 H THR A 23 -5.652 -2.816 0.900 1.00 1.00 H new ATOM 0 HA THR A 23 -6.088 -2.802 3.862 1.00 1.00 H new ATOM 0 HB THR A 23 -4.725 -0.586 3.743 1.00 1.00 H new ATOM 0 HG1 THR A 23 -3.594 -1.937 1.457 1.00 1.00 H new ATOM 0 HG21 THR A 23 -2.547 -1.757 3.946 1.00 1.00 H new ATOM 0 HG22 THR A 23 -3.824 -2.652 4.804 1.00 1.00 H new ATOM 0 HG23 THR A 23 -3.256 -3.216 3.214 1.00 1.00 H new ATOM 352 N ASN A 24 -7.428 -0.628 3.692 1.00 1.00 N ATOM 353 CA ASN A 24 -8.554 0.342 3.627 1.00 1.00 C ATOM 354 C ASN A 24 -8.098 1.714 4.156 1.00 1.00 C ATOM 355 O ASN A 24 -8.899 2.591 4.419 1.00 1.00 O ATOM 356 CB ASN A 24 -9.676 -0.224 4.476 1.00 1.00 C ATOM 357 CG ASN A 24 -11.013 0.461 4.165 1.00 1.00 C ATOM 358 OD1 ASN A 24 -11.618 0.232 3.137 1.00 1.00 O ATOM 359 ND2 ASN A 24 -11.504 1.310 5.024 1.00 1.00 N ATOM 0 H ASN A 24 -7.003 -0.702 4.616 1.00 1.00 H new ATOM 0 HA ASN A 24 -8.893 0.487 2.601 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -9.764 -1.296 4.298 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -9.436 -0.095 5.531 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -12.390 1.776 4.830 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -11.002 1.508 5.890 1.00 1.00 H new ATOM 366 N ARG A 25 -6.805 1.832 4.285 1.00 1.00 N ATOM 367 CA ARG A 25 -6.157 3.083 4.790 1.00 1.00 C ATOM 368 C ARG A 25 -5.493 3.823 3.624 1.00 1.00 C ATOM 369 O ARG A 25 -4.285 3.912 3.531 1.00 1.00 O ATOM 370 CB ARG A 25 -5.094 2.704 5.863 1.00 1.00 C ATOM 371 CG ARG A 25 -5.700 2.175 7.198 1.00 1.00 C ATOM 372 CD ARG A 25 -6.588 0.921 7.029 1.00 1.00 C ATOM 373 NE ARG A 25 -5.898 -0.057 6.137 1.00 1.00 N ATOM 374 CZ ARG A 25 -5.498 -1.210 6.594 1.00 1.00 C ATOM 375 NH1 ARG A 25 -4.399 -1.265 7.292 1.00 1.00 N ATOM 376 NH2 ARG A 25 -6.215 -2.269 6.333 1.00 1.00 N ATOM 0 H ARG A 25 -6.146 1.088 4.054 1.00 1.00 H new ATOM 0 HA ARG A 25 -6.905 3.736 5.238 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -4.432 1.943 5.450 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -4.480 3.579 6.076 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -4.888 1.943 7.887 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -6.291 2.968 7.657 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -6.785 0.468 8.000 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -7.553 1.199 6.605 1.00 1.00 H new ATOM 0 HE ARG A 25 -5.738 0.180 5.158 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -3.867 -0.414 7.473 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -4.071 -2.159 7.657 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -7.069 -2.184 5.782 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -5.921 -3.182 6.680 1.00 1.00 H new ATOM 390 N GLY A 26 -6.328 4.333 2.757 1.00 1.00 N ATOM 391 CA GLY A 26 -5.845 5.080 1.570 1.00 1.00 C ATOM 392 C GLY A 26 -6.372 6.511 1.477 1.00 1.00 C ATOM 393 O GLY A 26 -7.323 6.889 2.134 1.00 1.00 O ATOM 0 H GLY A 26 -7.343 4.259 2.828 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -4.755 5.106 1.589 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -6.135 4.538 0.670 1.00 1.00 H new ATOM 397 N LYS A 27 -5.700 7.257 0.639 1.00 1.00 N ATOM 398 CA LYS A 27 -6.051 8.694 0.396 1.00 1.00 C ATOM 399 C LYS A 27 -6.029 8.998 -1.106 1.00 1.00 C ATOM 400 O LYS A 27 -5.225 8.443 -1.828 1.00 1.00 O ATOM 401 CB LYS A 27 -5.028 9.586 1.124 1.00 1.00 C ATOM 402 CG LYS A 27 -5.134 9.370 2.656 1.00 1.00 C ATOM 403 CD LYS A 27 -4.032 10.160 3.404 1.00 1.00 C ATOM 404 CE LYS A 27 -2.646 9.550 3.105 1.00 1.00 C ATOM 405 NZ LYS A 27 -1.593 10.241 3.903 1.00 1.00 N ATOM 0 H LYS A 27 -4.902 6.924 0.098 1.00 1.00 H new ATOM 0 HA LYS A 27 -7.053 8.893 0.775 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -4.020 9.350 0.784 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -5.209 10.633 0.882 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -6.116 9.689 3.005 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -5.044 8.308 2.884 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -4.052 11.206 3.097 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -4.223 10.139 4.477 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -2.651 8.486 3.341 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -2.423 9.640 2.042 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -0.776 9.608 4.022 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -1.293 11.105 3.407 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -1.975 10.493 4.837 1.00 1.00 H new ATOM 419 N CYS A 28 -6.905 9.873 -1.537 1.00 1.00 N ATOM 420 CA CYS A 28 -6.971 10.247 -2.976 1.00 1.00 C ATOM 421 C CYS A 28 -6.349 11.626 -3.221 1.00 1.00 C ATOM 422 O CYS A 28 -6.706 12.595 -2.579 1.00 1.00 O ATOM 423 CB CYS A 28 -8.420 10.246 -3.362 1.00 1.00 C ATOM 424 SG CYS A 28 -8.806 10.604 -5.090 1.00 1.00 S ATOM 0 H CYS A 28 -7.584 10.347 -0.942 1.00 1.00 H new ATOM 0 HA CYS A 28 -6.405 9.537 -3.579 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -8.836 9.269 -3.117 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -8.937 10.977 -2.740 1.00 1.00 H new ATOM 429 N MET A 29 -5.428 11.653 -4.153 1.00 1.00 N ATOM 430 CA MET A 29 -4.720 12.916 -4.519 1.00 1.00 C ATOM 431 C MET A 29 -4.507 12.895 -6.032 1.00 1.00 C ATOM 432 O MET A 29 -4.117 11.870 -6.553 1.00 1.00 O ATOM 433 CB MET A 29 -3.365 12.970 -3.755 1.00 1.00 C ATOM 434 CG MET A 29 -2.510 11.701 -3.994 1.00 1.00 C ATOM 435 SD MET A 29 -0.925 11.604 -3.123 1.00 1.00 S ATOM 436 CE MET A 29 0.101 12.418 -4.372 1.00 1.00 C ATOM 0 H MET A 29 -5.132 10.835 -4.685 1.00 1.00 H new ATOM 0 HA MET A 29 -5.295 13.801 -4.246 1.00 1.00 H new ATOM 0 HB2 MET A 29 -2.805 13.849 -4.073 1.00 1.00 H new ATOM 0 HB3 MET A 29 -3.555 13.082 -2.688 1.00 1.00 H new ATOM 0 HG2 MET A 29 -3.106 10.833 -3.712 1.00 1.00 H new ATOM 0 HG3 MET A 29 -2.315 11.620 -5.063 1.00 1.00 H new ATOM 0 HE1 MET A 29 1.133 12.461 -4.024 1.00 1.00 H new ATOM 0 HE2 MET A 29 0.056 11.854 -5.304 1.00 1.00 H new ATOM 0 HE3 MET A 29 -0.267 13.430 -4.542 1.00 1.00 H new ATOM 446 N ASN A 30 -4.757 14.012 -6.676 1.00 1.00 N ATOM 447 CA ASN A 30 -4.598 14.152 -8.169 1.00 1.00 C ATOM 448 C ASN A 30 -4.961 12.820 -8.842 1.00 1.00 C ATOM 449 O ASN A 30 -4.149 12.172 -9.472 1.00 1.00 O ATOM 450 CB ASN A 30 -3.130 14.542 -8.474 1.00 1.00 C ATOM 451 CG ASN A 30 -2.788 15.873 -7.789 1.00 1.00 C ATOM 452 OD1 ASN A 30 -2.793 15.988 -6.580 1.00 1.00 O ATOM 453 ND2 ASN A 30 -2.486 16.904 -8.529 1.00 1.00 N ATOM 0 H ASN A 30 -5.076 14.864 -6.215 1.00 1.00 H new ATOM 0 HA ASN A 30 -5.260 14.926 -8.557 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -2.457 13.760 -8.124 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -2.984 14.629 -9.551 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -2.257 17.796 -8.091 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -2.479 16.818 -9.545 1.00 1.00 H new ATOM 460 N LYS A 31 -6.217 12.497 -8.651 1.00 1.00 N ATOM 461 CA LYS A 31 -6.882 11.271 -9.155 1.00 1.00 C ATOM 462 C LYS A 31 -5.951 10.052 -9.238 1.00 1.00 C ATOM 463 O LYS A 31 -5.891 9.327 -10.211 1.00 1.00 O ATOM 464 CB LYS A 31 -7.518 11.566 -10.551 1.00 1.00 C ATOM 465 CG LYS A 31 -6.518 12.117 -11.591 1.00 1.00 C ATOM 466 CD LYS A 31 -6.433 13.666 -11.519 1.00 1.00 C ATOM 467 CE LYS A 31 -7.715 14.322 -12.077 1.00 1.00 C ATOM 468 NZ LYS A 31 -7.940 13.908 -13.491 1.00 1.00 N ATOM 0 H LYS A 31 -6.851 13.093 -8.119 1.00 1.00 H new ATOM 0 HA LYS A 31 -7.653 11.007 -8.431 1.00 1.00 H new ATOM 0 HB2 LYS A 31 -7.961 10.649 -10.938 1.00 1.00 H new ATOM 0 HB3 LYS A 31 -8.329 12.284 -10.426 1.00 1.00 H new ATOM 0 HG2 LYS A 31 -5.532 11.687 -11.415 1.00 1.00 H new ATOM 0 HG3 LYS A 31 -6.825 11.813 -12.592 1.00 1.00 H new ATOM 0 HD2 LYS A 31 -6.283 13.977 -10.485 1.00 1.00 H new ATOM 0 HD3 LYS A 31 -5.568 14.012 -12.085 1.00 1.00 H new ATOM 0 HE2 LYS A 31 -8.572 14.036 -11.467 1.00 1.00 H new ATOM 0 HE3 LYS A 31 -7.630 15.407 -12.019 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 -8.577 14.587 -13.955 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 -7.031 13.886 -13.995 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 -8.370 12.961 -13.511 1.00 1.00 H new ATOM 482 N LYS A 32 -5.247 9.910 -8.142 1.00 1.00 N ATOM 483 CA LYS A 32 -4.263 8.803 -7.932 1.00 1.00 C ATOM 484 C LYS A 32 -4.504 8.321 -6.504 1.00 1.00 C ATOM 485 O LYS A 32 -4.881 9.125 -5.670 1.00 1.00 O ATOM 486 CB LYS A 32 -2.817 9.325 -8.078 1.00 1.00 C ATOM 487 CG LYS A 32 -2.497 9.536 -9.573 1.00 1.00 C ATOM 488 CD LYS A 32 -1.122 10.218 -9.706 1.00 1.00 C ATOM 489 CE LYS A 32 -0.812 10.449 -11.194 1.00 1.00 C ATOM 490 NZ LYS A 32 0.513 11.114 -11.338 1.00 1.00 N ATOM 0 H LYS A 32 -5.319 10.547 -7.349 1.00 1.00 H new ATOM 0 HA LYS A 32 -4.389 8.006 -8.665 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -2.700 10.262 -7.534 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.116 8.614 -7.642 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -2.494 8.579 -10.095 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -3.267 10.150 -10.039 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -1.121 11.167 -9.171 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -0.349 9.596 -9.254 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -0.811 9.498 -11.726 1.00 1.00 H new ATOM 0 HE3 LYS A 32 -1.589 11.066 -11.645 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 0.717 11.267 -12.346 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 0.497 12.029 -10.845 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 1.251 10.510 -10.924 1.00 1.00 H new ATOM 504 N CYS A 33 -4.284 7.057 -6.231 1.00 1.00 N ATOM 505 CA CYS A 33 -4.514 6.558 -4.855 1.00 1.00 C ATOM 506 C CYS A 33 -3.239 6.187 -4.097 1.00 1.00 C ATOM 507 O CYS A 33 -2.273 5.689 -4.642 1.00 1.00 O ATOM 508 CB CYS A 33 -5.456 5.349 -4.955 1.00 1.00 C ATOM 509 SG CYS A 33 -5.867 4.440 -3.444 1.00 1.00 S ATOM 0 H CYS A 33 -3.958 6.361 -6.901 1.00 1.00 H new ATOM 0 HA CYS A 33 -4.953 7.368 -4.273 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -6.390 5.694 -5.398 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -5.013 4.642 -5.656 1.00 1.00 H new ATOM 514 N ARG A 34 -3.331 6.475 -2.826 1.00 1.00 N ATOM 515 CA ARG A 34 -2.271 6.236 -1.824 1.00 1.00 C ATOM 516 C ARG A 34 -2.806 5.198 -0.841 1.00 1.00 C ATOM 517 O ARG A 34 -3.986 5.199 -0.554 1.00 1.00 O ATOM 518 CB ARG A 34 -2.005 7.571 -1.141 1.00 1.00 C ATOM 519 CG ARG A 34 -1.055 7.443 0.066 1.00 1.00 C ATOM 520 CD ARG A 34 0.289 6.876 -0.362 1.00 1.00 C ATOM 521 NE ARG A 34 1.162 6.791 0.844 1.00 1.00 N ATOM 522 CZ ARG A 34 2.262 7.489 0.909 1.00 1.00 C ATOM 523 NH1 ARG A 34 3.338 7.029 0.331 1.00 1.00 N ATOM 524 NH2 ARG A 34 2.246 8.624 1.551 1.00 1.00 N ATOM 0 H ARG A 34 -4.167 6.898 -2.424 1.00 1.00 H new ATOM 0 HA ARG A 34 -1.342 5.863 -2.255 1.00 1.00 H new ATOM 0 HB2 ARG A 34 -1.576 8.265 -1.864 1.00 1.00 H new ATOM 0 HB3 ARG A 34 -2.951 8.000 -0.810 1.00 1.00 H new ATOM 0 HG2 ARG A 34 -0.912 8.420 0.527 1.00 1.00 H new ATOM 0 HG3 ARG A 34 -1.504 6.797 0.821 1.00 1.00 H new ATOM 0 HD2 ARG A 34 0.161 5.890 -0.809 1.00 1.00 H new ATOM 0 HD3 ARG A 34 0.747 7.513 -1.119 1.00 1.00 H new ATOM 0 HE ARG A 34 0.898 6.185 1.621 1.00 1.00 H new ATOM 0 HH11 ARG A 34 3.310 6.136 -0.162 1.00 1.00 H new ATOM 0 HH12 ARG A 34 4.207 7.562 0.372 1.00 1.00 H new ATOM 0 HH21 ARG A 34 1.385 8.950 1.990 1.00 1.00 H new ATOM 0 HH22 ARG A 34 3.095 9.186 1.614 1.00 1.00 H new ATOM 538 N CYS A 35 -1.934 4.349 -0.364 1.00 1.00 N ATOM 539 CA CYS A 35 -2.334 3.300 0.604 1.00 1.00 C ATOM 540 C CYS A 35 -1.298 3.257 1.735 1.00 1.00 C ATOM 541 O CYS A 35 -0.143 3.571 1.520 1.00 1.00 O ATOM 542 CB CYS A 35 -2.400 2.014 -0.182 1.00 1.00 C ATOM 543 SG CYS A 35 -3.490 2.019 -1.625 1.00 1.00 S ATOM 0 H CYS A 35 -0.945 4.343 -0.613 1.00 1.00 H new ATOM 0 HA CYS A 35 -3.301 3.485 1.073 1.00 1.00 H new ATOM 0 HB2 CYS A 35 -1.393 1.763 -0.514 1.00 1.00 H new ATOM 0 HB3 CYS A 35 -2.723 1.218 0.489 1.00 1.00 H new ATOM 548 N TYR A 36 -1.739 2.877 2.909 1.00 1.00 N ATOM 549 CA TYR A 36 -0.872 2.777 4.103 1.00 1.00 C ATOM 550 C TYR A 36 -0.928 1.362 4.701 1.00 1.00 C ATOM 551 O TYR A 36 -1.621 0.505 4.190 1.00 1.00 O ATOM 552 CB TYR A 36 -1.380 3.814 5.083 1.00 1.00 C ATOM 553 CG TYR A 36 -0.705 5.177 4.853 1.00 1.00 C ATOM 554 CD1 TYR A 36 -0.975 5.929 3.724 1.00 1.00 C ATOM 555 CD2 TYR A 36 0.192 5.671 5.781 1.00 1.00 C ATOM 556 CE1 TYR A 36 -0.358 7.146 3.531 1.00 1.00 C ATOM 557 CE2 TYR A 36 0.807 6.890 5.584 1.00 1.00 C ATOM 558 CZ TYR A 36 0.535 7.635 4.458 1.00 1.00 C ATOM 559 OH TYR A 36 1.148 8.856 4.258 1.00 1.00 O ATOM 0 H TYR A 36 -2.711 2.623 3.085 1.00 1.00 H new ATOM 0 HA TYR A 36 0.173 2.960 3.853 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -2.460 3.918 4.978 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -1.189 3.479 6.102 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -1.674 5.560 2.988 1.00 1.00 H new ATOM 0 HD2 TYR A 36 0.414 5.097 6.669 1.00 1.00 H new ATOM 0 HE1 TYR A 36 -0.577 7.722 2.644 1.00 1.00 H new ATOM 0 HE2 TYR A 36 1.506 7.263 6.318 1.00 1.00 H new ATOM 0 HH TYR A 36 1.747 9.048 5.010 1.00 1.00 H new ATOM 569 N SER A 37 -0.183 1.208 5.773 1.00 1.00 N ATOM 570 CA SER A 37 -0.050 -0.067 6.557 1.00 1.00 C ATOM 571 C SER A 37 -0.685 -1.334 5.920 1.00 1.00 C ATOM 572 O SER A 37 -1.704 -1.805 6.403 1.00 1.00 O ATOM 573 CB SER A 37 -0.651 0.229 7.965 1.00 1.00 C ATOM 574 OG SER A 37 -1.988 0.642 7.710 1.00 1.00 O ATOM 575 OXT SER A 37 -0.087 -1.767 4.949 1.00 1.00 O ATOM 0 H SER A 37 0.375 1.969 6.160 1.00 1.00 H new ATOM 0 HA SER A 37 1.006 -0.334 6.591 1.00 1.00 H new ATOM 0 HB2 SER A 37 -0.625 -0.656 8.600 1.00 1.00 H new ATOM 0 HB3 SER A 37 -0.088 1.007 8.480 1.00 1.00 H new ATOM 0 HG SER A 37 -2.435 0.846 8.558 1.00 1.00 H new TER 581 SER A 37