USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=12 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+ -103:sc= -1.83 (180deg=-0.146) USER MOD Set 1.2: A 29 MET CE :methyl 154:sc= -0.878 (180deg=-0.937) USER MOD Set 2.1: A 21 HIS : no HD1:sc= -3.81 K(o=-4.2,f=-4.8) USER MOD Set 2.2: A 23 THR OG1 : rot -80:sc= -0.343 USER MOD Set 3.1: A 15 SER OG : rot 180:sc= -0.103 USER MOD Set 3.2: A 18 LYS NZ :NH3+ 163:sc= -5.51! (180deg=-6.65!) USER MOD Set 4.1: A 11 ASN : amide:sc= -0.354 K(o=-1.3,f=-2.2) USER MOD Set 4.2: A 12 GLN : amide:sc= -0.91 K(o=-1.3,f=-3.7) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -1.27 (180deg=-1.27) USER MOD Single : A 3 THR OG1 : rot 4:sc= 0.303 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 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= -0.34 USER MOD Single : A 22 ASN : amide:sc= -0.301 X(o=-0.3,f=-0.3) USER MOD Single : A 24 ASN : amide:sc= -0.803 K(o=-0.8,f=-1.6!) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ -134:sc= -0.12 (180deg=-0.663) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 27:sc= 0.364 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 2.431 2.789 1.656 1.00 1.00 N HETATM 2 CA PCA A 1 2.259 1.797 0.568 1.00 1.00 C HETATM 3 CB PCA A 1 1.608 0.615 1.293 1.00 1.00 C HETATM 4 CG PCA A 1 2.277 0.713 2.676 1.00 1.00 C HETATM 5 CD PCA A 1 2.445 2.230 2.833 1.00 1.00 C HETATM 6 OE PCA A 1 2.569 2.797 3.899 1.00 1.00 O HETATM 7 C PCA A 1 1.462 2.339 -0.626 1.00 1.00 C HETATM 8 O PCA A 1 0.420 1.824 -0.982 1.00 1.00 O HETATM 0 H2 PCA A 1 2.977 2.362 2.432 1.00 1.00 H new HETATM 0 HA PCA A 1 3.194 1.514 0.084 1.00 1.00 H new HETATM 0 HB2 PCA A 1 0.524 0.714 1.351 1.00 1.00 H new HETATM 0 HB3 PCA A 1 1.816 -0.335 0.801 1.00 1.00 H new HETATM 0 HG2 PCA A 1 1.655 0.286 3.463 1.00 1.00 H new HETATM 0 HG3 PCA A 1 3.233 0.190 2.706 1.00 1.00 H new ATOM 15 N PHE A 2 2.007 3.386 -1.196 1.00 1.00 N ATOM 16 CA PHE A 2 1.403 4.073 -2.383 1.00 1.00 C ATOM 17 C PHE A 2 0.985 3.068 -3.476 1.00 1.00 C ATOM 18 O PHE A 2 1.538 1.988 -3.557 1.00 1.00 O ATOM 19 CB PHE A 2 2.460 5.072 -2.919 1.00 1.00 C ATOM 20 CG PHE A 2 2.046 5.769 -4.224 1.00 1.00 C ATOM 21 CD1 PHE A 2 0.976 6.623 -4.215 1.00 1.00 C ATOM 22 CD2 PHE A 2 2.732 5.564 -5.407 1.00 1.00 C ATOM 23 CE1 PHE A 2 0.575 7.277 -5.361 1.00 1.00 C ATOM 24 CE2 PHE A 2 2.341 6.214 -6.561 1.00 1.00 C ATOM 25 CZ PHE A 2 1.260 7.072 -6.540 1.00 1.00 C ATOM 0 H PHE A 2 2.878 3.808 -0.875 1.00 1.00 H new ATOM 0 HA PHE A 2 0.492 4.594 -2.089 1.00 1.00 H new ATOM 0 HB2 PHE A 2 2.650 5.829 -2.158 1.00 1.00 H new ATOM 0 HB3 PHE A 2 3.398 4.542 -3.083 1.00 1.00 H new ATOM 0 HD1 PHE A 2 0.436 6.787 -3.294 1.00 1.00 H new ATOM 0 HD2 PHE A 2 3.578 4.892 -5.429 1.00 1.00 H new ATOM 0 HE1 PHE A 2 -0.272 7.947 -5.335 1.00 1.00 H new ATOM 0 HE2 PHE A 2 2.882 6.051 -7.481 1.00 1.00 H new ATOM 0 HZ PHE A 2 0.952 7.580 -7.442 1.00 1.00 H new ATOM 35 N THR A 3 0.027 3.454 -4.281 1.00 1.00 N ATOM 36 CA THR A 3 -0.465 2.573 -5.382 1.00 1.00 C ATOM 37 C THR A 3 -0.328 3.319 -6.704 1.00 1.00 C ATOM 38 O THR A 3 -0.018 4.493 -6.733 1.00 1.00 O ATOM 39 CB THR A 3 -1.952 2.204 -5.137 1.00 1.00 C ATOM 40 OG1 THR A 3 -2.649 3.429 -4.973 1.00 1.00 O ATOM 41 CG2 THR A 3 -2.124 1.465 -3.795 1.00 1.00 C ATOM 0 H THR A 3 -0.442 4.358 -4.220 1.00 1.00 H new ATOM 0 HA THR A 3 0.123 1.656 -5.412 1.00 1.00 H new ATOM 0 HB THR A 3 -2.306 1.585 -5.961 1.00 1.00 H new ATOM 0 HG1 THR A 3 -2.035 4.178 -5.124 1.00 1.00 H new ATOM 0 HG21 THR A 3 -3.175 1.218 -3.648 1.00 1.00 H new ATOM 0 HG22 THR A 3 -1.534 0.549 -3.806 1.00 1.00 H new ATOM 0 HG23 THR A 3 -1.784 2.105 -2.981 1.00 1.00 H new ATOM 49 N GLN A 4 -0.577 2.595 -7.757 1.00 1.00 N ATOM 50 CA GLN A 4 -0.493 3.153 -9.132 1.00 1.00 C ATOM 51 C GLN A 4 -1.881 3.091 -9.773 1.00 1.00 C ATOM 52 O GLN A 4 -2.030 2.826 -10.951 1.00 1.00 O ATOM 53 CB GLN A 4 0.533 2.318 -9.933 1.00 1.00 C ATOM 54 CG GLN A 4 1.922 2.431 -9.265 1.00 1.00 C ATOM 55 CD GLN A 4 2.944 1.621 -10.073 1.00 1.00 C ATOM 56 OE1 GLN A 4 2.834 0.419 -10.215 1.00 1.00 O ATOM 57 NE2 GLN A 4 3.953 2.241 -10.621 1.00 1.00 N ATOM 0 H GLN A 4 -0.843 1.611 -7.719 1.00 1.00 H new ATOM 0 HA GLN A 4 -0.166 4.193 -9.119 1.00 1.00 H new ATOM 0 HB2 GLN A 4 0.219 1.275 -9.970 1.00 1.00 H new ATOM 0 HB3 GLN A 4 0.583 2.673 -10.962 1.00 1.00 H new ATOM 0 HG2 GLN A 4 2.229 3.476 -9.213 1.00 1.00 H new ATOM 0 HG3 GLN A 4 1.876 2.061 -8.241 1.00 1.00 H new ATOM 0 HE21 GLN A 4 4.054 3.250 -10.508 1.00 1.00 H new ATOM 0 HE22 GLN A 4 4.640 1.717 -11.163 1.00 1.00 H new ATOM 66 N GLU A 5 -2.860 3.351 -8.942 1.00 1.00 N ATOM 67 CA GLU A 5 -4.286 3.343 -9.391 1.00 1.00 C ATOM 68 C GLU A 5 -4.840 4.766 -9.222 1.00 1.00 C ATOM 69 O GLU A 5 -4.243 5.589 -8.552 1.00 1.00 O ATOM 70 CB GLU A 5 -5.062 2.338 -8.514 1.00 1.00 C ATOM 71 CG GLU A 5 -5.984 1.435 -9.374 1.00 1.00 C ATOM 72 CD GLU A 5 -7.054 2.267 -10.105 1.00 1.00 C ATOM 73 OE1 GLU A 5 -7.909 2.794 -9.413 1.00 1.00 O ATOM 74 OE2 GLU A 5 -6.956 2.336 -11.318 1.00 1.00 O ATOM 0 H GLU A 5 -2.728 3.572 -7.955 1.00 1.00 H new ATOM 0 HA GLU A 5 -4.382 3.044 -10.435 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -4.359 1.718 -7.958 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -5.660 2.878 -7.780 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -5.385 0.888 -10.102 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -6.468 0.694 -8.738 1.00 1.00 H new ATOM 81 N SER A 6 -5.973 5.006 -9.833 1.00 1.00 N ATOM 82 CA SER A 6 -6.632 6.323 -9.770 1.00 1.00 C ATOM 83 C SER A 6 -7.745 6.359 -8.722 1.00 1.00 C ATOM 84 O SER A 6 -8.220 5.340 -8.261 1.00 1.00 O ATOM 85 CB SER A 6 -7.195 6.618 -11.144 1.00 1.00 C ATOM 86 OG SER A 6 -6.060 6.653 -11.995 1.00 1.00 O ATOM 0 H SER A 6 -6.475 4.313 -10.388 1.00 1.00 H new ATOM 0 HA SER A 6 -5.903 7.077 -9.474 1.00 1.00 H new ATOM 0 HB2 SER A 6 -7.901 5.849 -11.457 1.00 1.00 H new ATOM 0 HB3 SER A 6 -7.730 7.567 -11.158 1.00 1.00 H new ATOM 0 HG SER A 6 -6.346 6.840 -12.914 1.00 1.00 H new ATOM 92 N CYS A 7 -8.115 7.567 -8.388 1.00 1.00 N ATOM 93 CA CYS A 7 -9.189 7.805 -7.378 1.00 1.00 C ATOM 94 C CYS A 7 -10.103 8.944 -7.804 1.00 1.00 C ATOM 95 O CYS A 7 -9.845 9.687 -8.731 1.00 1.00 O ATOM 96 CB CYS A 7 -8.529 8.139 -6.051 1.00 1.00 C ATOM 97 SG CYS A 7 -7.568 9.670 -6.009 1.00 1.00 S ATOM 0 H CYS A 7 -7.710 8.416 -8.781 1.00 1.00 H new ATOM 0 HA CYS A 7 -9.802 6.908 -7.286 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -9.304 8.198 -5.287 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -7.873 7.313 -5.776 1.00 1.00 H new ATOM 102 N THR A 8 -11.160 8.996 -7.052 1.00 1.00 N ATOM 103 CA THR A 8 -12.237 10.005 -7.210 1.00 1.00 C ATOM 104 C THR A 8 -12.214 10.721 -5.859 1.00 1.00 C ATOM 105 O THR A 8 -12.212 11.934 -5.777 1.00 1.00 O ATOM 106 CB THR A 8 -13.568 9.294 -7.438 1.00 1.00 C ATOM 107 OG1 THR A 8 -13.395 8.530 -8.625 1.00 1.00 O ATOM 108 CG2 THR A 8 -14.695 10.288 -7.772 1.00 1.00 C ATOM 0 H THR A 8 -11.329 8.340 -6.290 1.00 1.00 H new ATOM 0 HA THR A 8 -12.105 10.684 -8.052 1.00 1.00 H new ATOM 0 HB THR A 8 -13.827 8.725 -6.545 1.00 1.00 H new ATOM 0 HG1 THR A 8 -14.222 8.045 -8.825 1.00 1.00 H new ATOM 0 HG21 THR A 8 -15.626 9.743 -7.927 1.00 1.00 H new ATOM 0 HG22 THR A 8 -14.818 10.989 -6.947 1.00 1.00 H new ATOM 0 HG23 THR A 8 -14.440 10.836 -8.679 1.00 1.00 H new ATOM 116 N ALA A 9 -12.197 9.895 -4.842 1.00 1.00 N ATOM 117 CA ALA A 9 -12.170 10.378 -3.429 1.00 1.00 C ATOM 118 C ALA A 9 -11.380 9.386 -2.569 1.00 1.00 C ATOM 119 O ALA A 9 -11.062 8.299 -3.015 1.00 1.00 O ATOM 120 CB ALA A 9 -13.610 10.487 -2.910 1.00 1.00 C ATOM 0 H ALA A 9 -12.201 8.879 -4.937 1.00 1.00 H new ATOM 0 HA ALA A 9 -11.691 11.356 -3.378 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -13.599 10.839 -1.879 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -14.167 11.191 -3.528 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -14.088 9.508 -2.954 1.00 1.00 H new ATOM 126 N SER A 10 -11.085 9.796 -1.360 1.00 1.00 N ATOM 127 CA SER A 10 -10.327 8.930 -0.405 1.00 1.00 C ATOM 128 C SER A 10 -11.136 7.635 -0.237 1.00 1.00 C ATOM 129 O SER A 10 -10.620 6.533 -0.222 1.00 1.00 O ATOM 130 CB SER A 10 -10.196 9.669 0.940 1.00 1.00 C ATOM 131 OG SER A 10 -9.563 8.752 1.824 1.00 1.00 O ATOM 0 H SER A 10 -11.342 10.710 -0.989 1.00 1.00 H new ATOM 0 HA SER A 10 -9.325 8.702 -0.768 1.00 1.00 H new ATOM 0 HB2 SER A 10 -9.605 10.579 0.831 1.00 1.00 H new ATOM 0 HB3 SER A 10 -11.173 9.967 1.319 1.00 1.00 H new ATOM 0 HG SER A 10 -9.450 9.170 2.703 1.00 1.00 H new ATOM 137 N ASN A 11 -12.417 7.872 -0.109 1.00 1.00 N ATOM 138 CA ASN A 11 -13.421 6.795 0.063 1.00 1.00 C ATOM 139 C ASN A 11 -13.241 5.694 -0.979 1.00 1.00 C ATOM 140 O ASN A 11 -13.377 4.521 -0.689 1.00 1.00 O ATOM 141 CB ASN A 11 -14.809 7.431 -0.032 1.00 1.00 C ATOM 142 CG ASN A 11 -15.901 6.409 0.322 1.00 1.00 C ATOM 143 OD1 ASN A 11 -16.083 5.403 -0.335 1.00 1.00 O ATOM 144 ND2 ASN A 11 -16.652 6.632 1.366 1.00 1.00 N ATOM 0 H ASN A 11 -12.817 8.810 -0.118 1.00 1.00 H new ATOM 0 HA ASN A 11 -13.294 6.319 1.035 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -14.870 8.284 0.643 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -14.972 7.810 -1.041 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -17.381 5.966 1.622 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -16.510 7.472 1.926 1.00 1.00 H new ATOM 151 N GLN A 12 -12.933 6.129 -2.171 1.00 1.00 N ATOM 152 CA GLN A 12 -12.720 5.216 -3.303 1.00 1.00 C ATOM 153 C GLN A 12 -11.290 4.676 -3.257 1.00 1.00 C ATOM 154 O GLN A 12 -11.062 3.541 -3.625 1.00 1.00 O ATOM 155 CB GLN A 12 -12.968 6.012 -4.582 1.00 1.00 C ATOM 156 CG GLN A 12 -14.454 6.046 -5.003 1.00 1.00 C ATOM 157 CD GLN A 12 -15.307 6.796 -3.973 1.00 1.00 C ATOM 158 OE1 GLN A 12 -15.594 6.301 -2.902 1.00 1.00 O ATOM 159 NE2 GLN A 12 -15.730 7.997 -4.260 1.00 1.00 N ATOM 0 H GLN A 12 -12.819 7.116 -2.402 1.00 1.00 H new ATOM 0 HA GLN A 12 -13.398 4.363 -3.263 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -12.614 7.033 -4.440 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -12.378 5.580 -5.391 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -14.548 6.528 -5.976 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -14.826 5.028 -5.114 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -15.493 8.420 -5.157 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -16.297 8.512 -3.587 1.00 1.00 H new ATOM 168 N CYS A 13 -10.373 5.496 -2.802 1.00 1.00 N ATOM 169 CA CYS A 13 -8.941 5.057 -2.721 1.00 1.00 C ATOM 170 C CYS A 13 -8.847 3.821 -1.830 1.00 1.00 C ATOM 171 O CYS A 13 -8.024 2.958 -2.057 1.00 1.00 O ATOM 172 CB CYS A 13 -8.081 6.195 -2.143 1.00 1.00 C ATOM 173 SG CYS A 13 -6.325 5.870 -1.845 1.00 1.00 S ATOM 0 H CYS A 13 -10.552 6.448 -2.484 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.573 4.812 -3.717 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.152 7.045 -2.822 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -8.528 6.504 -1.198 1.00 1.00 H new ATOM 178 N TRP A 14 -9.700 3.779 -0.835 1.00 1.00 N ATOM 179 CA TRP A 14 -9.714 2.619 0.105 1.00 1.00 C ATOM 180 C TRP A 14 -9.896 1.323 -0.695 1.00 1.00 C ATOM 181 O TRP A 14 -9.238 0.329 -0.450 1.00 1.00 O ATOM 182 CB TRP A 14 -10.881 2.727 1.087 1.00 1.00 C ATOM 183 CG TRP A 14 -10.889 4.050 1.858 1.00 1.00 C ATOM 184 CD1 TRP A 14 -9.806 4.812 2.167 1.00 1.00 C ATOM 185 CD2 TRP A 14 -11.994 4.631 2.361 1.00 1.00 C ATOM 186 NE1 TRP A 14 -10.330 5.815 2.846 1.00 1.00 N ATOM 187 CE2 TRP A 14 -11.643 5.802 3.021 1.00 1.00 C ATOM 188 CE3 TRP A 14 -13.328 4.227 2.304 1.00 1.00 C ATOM 189 CZ2 TRP A 14 -12.627 6.576 3.631 1.00 1.00 C ATOM 190 CZ3 TRP A 14 -14.313 5.000 2.914 1.00 1.00 C ATOM 191 CH2 TRP A 14 -13.963 6.176 3.578 1.00 1.00 C ATOM 0 H TRP A 14 -10.390 4.503 -0.634 1.00 1.00 H new ATOM 0 HA TRP A 14 -8.772 2.616 0.654 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -11.819 2.624 0.542 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -10.832 1.900 1.795 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -8.770 4.639 1.918 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -9.750 6.566 3.219 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -13.596 3.317 1.788 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -12.356 7.486 4.145 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -15.347 4.689 2.873 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -14.726 6.777 4.051 1.00 1.00 H new ATOM 202 N SER A 15 -10.805 1.405 -1.635 1.00 1.00 N ATOM 203 CA SER A 15 -11.133 0.260 -2.521 1.00 1.00 C ATOM 204 C SER A 15 -9.882 -0.181 -3.279 1.00 1.00 C ATOM 205 O SER A 15 -9.612 -1.359 -3.387 1.00 1.00 O ATOM 206 CB SER A 15 -12.230 0.681 -3.516 1.00 1.00 C ATOM 207 OG SER A 15 -12.551 -0.523 -4.197 1.00 1.00 O ATOM 0 H SER A 15 -11.347 2.248 -1.825 1.00 1.00 H new ATOM 0 HA SER A 15 -11.494 -0.574 -1.919 1.00 1.00 H new ATOM 0 HB2 SER A 15 -13.098 1.094 -3.003 1.00 1.00 H new ATOM 0 HB3 SER A 15 -11.873 1.447 -4.205 1.00 1.00 H new ATOM 0 HG SER A 15 -13.252 -0.348 -4.859 1.00 1.00 H new ATOM 213 N ILE A 16 -9.160 0.790 -3.779 1.00 1.00 N ATOM 214 CA ILE A 16 -7.909 0.489 -4.542 1.00 1.00 C ATOM 215 C ILE A 16 -6.951 -0.270 -3.616 1.00 1.00 C ATOM 216 O ILE A 16 -6.388 -1.283 -3.979 1.00 1.00 O ATOM 217 CB ILE A 16 -7.277 1.824 -5.035 1.00 1.00 C ATOM 218 CG1 ILE A 16 -7.971 2.338 -6.329 1.00 1.00 C ATOM 219 CG2 ILE A 16 -5.756 1.682 -5.305 1.00 1.00 C ATOM 220 CD1 ILE A 16 -9.436 2.729 -6.097 1.00 1.00 C ATOM 0 H ILE A 16 -9.383 1.781 -3.692 1.00 1.00 H new ATOM 0 HA ILE A 16 -8.122 -0.128 -5.415 1.00 1.00 H new ATOM 0 HB ILE A 16 -7.427 2.545 -4.231 1.00 1.00 H new ATOM 0 HG12 ILE A 16 -7.425 3.200 -6.712 1.00 1.00 H new ATOM 0 HG13 ILE A 16 -7.922 1.564 -7.095 1.00 1.00 H new ATOM 0 HG21 ILE A 16 -5.356 2.637 -5.647 1.00 1.00 H new ATOM 0 HG22 ILE A 16 -5.250 1.385 -4.387 1.00 1.00 H new ATOM 0 HG23 ILE A 16 -5.592 0.925 -6.071 1.00 1.00 H new ATOM 0 HD11 ILE A 16 -9.871 3.080 -7.032 1.00 1.00 H new ATOM 0 HD12 ILE A 16 -9.992 1.862 -5.741 1.00 1.00 H new ATOM 0 HD13 ILE A 16 -9.487 3.523 -5.352 1.00 1.00 H new ATOM 232 N CYS A 17 -6.809 0.263 -2.434 1.00 1.00 N ATOM 233 CA CYS A 17 -5.914 -0.344 -1.406 1.00 1.00 C ATOM 234 C CYS A 17 -6.334 -1.792 -1.103 1.00 1.00 C ATOM 235 O CYS A 17 -5.513 -2.664 -0.899 1.00 1.00 O ATOM 236 CB CYS A 17 -5.993 0.512 -0.136 1.00 1.00 C ATOM 237 SG CYS A 17 -5.811 2.300 -0.332 1.00 1.00 S ATOM 0 H CYS A 17 -7.286 1.112 -2.130 1.00 1.00 H new ATOM 0 HA CYS A 17 -4.890 -0.370 -1.778 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -6.954 0.321 0.341 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -5.221 0.167 0.552 1.00 1.00 H new ATOM 242 N LYS A 18 -7.629 -1.966 -1.097 1.00 1.00 N ATOM 243 CA LYS A 18 -8.279 -3.278 -0.823 1.00 1.00 C ATOM 244 C LYS A 18 -8.144 -4.302 -1.960 1.00 1.00 C ATOM 245 O LYS A 18 -8.005 -5.481 -1.699 1.00 1.00 O ATOM 246 CB LYS A 18 -9.758 -2.945 -0.496 1.00 1.00 C ATOM 247 CG LYS A 18 -10.609 -4.179 -0.071 1.00 1.00 C ATOM 248 CD LYS A 18 -11.146 -5.062 -1.247 1.00 1.00 C ATOM 249 CE LYS A 18 -12.125 -4.291 -2.168 1.00 1.00 C ATOM 250 NZ LYS A 18 -11.398 -3.365 -3.081 1.00 1.00 N ATOM 0 H LYS A 18 -8.292 -1.213 -1.280 1.00 1.00 H new ATOM 0 HA LYS A 18 -7.779 -3.777 0.007 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -9.784 -2.206 0.305 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -10.217 -2.484 -1.370 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -10.006 -4.806 0.586 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -11.459 -3.829 0.515 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -10.305 -5.425 -1.838 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -11.650 -5.938 -0.839 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -12.709 -5.000 -2.756 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -12.830 -3.725 -1.559 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -12.024 -3.085 -3.863 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -11.103 -2.518 -2.554 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -10.558 -3.844 -3.465 1.00 1.00 H new ATOM 264 N ARG A 19 -8.181 -3.839 -3.183 1.00 1.00 N ATOM 265 CA ARG A 19 -8.068 -4.757 -4.354 1.00 1.00 C ATOM 266 C ARG A 19 -6.622 -4.945 -4.830 1.00 1.00 C ATOM 267 O ARG A 19 -6.362 -5.677 -5.766 1.00 1.00 O ATOM 268 CB ARG A 19 -8.944 -4.181 -5.467 1.00 1.00 C ATOM 269 CG ARG A 19 -8.414 -2.836 -5.987 1.00 1.00 C ATOM 270 CD ARG A 19 -9.443 -2.164 -6.912 1.00 1.00 C ATOM 271 NE ARG A 19 -10.673 -1.860 -6.117 1.00 1.00 N ATOM 272 CZ ARG A 19 -11.839 -2.286 -6.521 1.00 1.00 C ATOM 273 NH1 ARG A 19 -12.260 -3.461 -6.141 1.00 1.00 N ATOM 274 NH2 ARG A 19 -12.550 -1.515 -7.295 1.00 1.00 N ATOM 0 H ARG A 19 -8.286 -2.853 -3.422 1.00 1.00 H new ATOM 0 HA ARG A 19 -8.405 -5.752 -4.064 1.00 1.00 H new ATOM 0 HB2 ARG A 19 -8.995 -4.892 -6.291 1.00 1.00 H new ATOM 0 HB3 ARG A 19 -9.960 -4.050 -5.096 1.00 1.00 H new ATOM 0 HG2 ARG A 19 -8.190 -2.179 -5.147 1.00 1.00 H new ATOM 0 HG3 ARG A 19 -7.480 -2.992 -6.527 1.00 1.00 H new ATOM 0 HD2 ARG A 19 -9.030 -1.248 -7.335 1.00 1.00 H new ATOM 0 HD3 ARG A 19 -9.685 -2.820 -7.748 1.00 1.00 H new ATOM 0 HE ARG A 19 -10.600 -1.318 -5.256 1.00 1.00 H new ATOM 0 HH11 ARG A 19 -11.679 -4.039 -5.533 1.00 1.00 H new ATOM 0 HH12 ARG A 19 -13.170 -3.802 -6.452 1.00 1.00 H new ATOM 0 HH21 ARG A 19 -12.192 -0.601 -7.572 1.00 1.00 H new ATOM 0 HH22 ARG A 19 -13.464 -1.826 -7.624 1.00 1.00 H new ATOM 288 N LEU A 20 -5.737 -4.266 -4.153 1.00 1.00 N ATOM 289 CA LEU A 20 -4.273 -4.328 -4.467 1.00 1.00 C ATOM 290 C LEU A 20 -3.589 -5.077 -3.326 1.00 1.00 C ATOM 291 O LEU A 20 -3.121 -6.187 -3.494 1.00 1.00 O ATOM 292 CB LEU A 20 -3.672 -2.898 -4.570 1.00 1.00 C ATOM 293 CG LEU A 20 -3.602 -2.396 -6.010 1.00 1.00 C ATOM 294 CD1 LEU A 20 -4.954 -2.378 -6.679 1.00 1.00 C ATOM 295 CD2 LEU A 20 -2.990 -0.983 -6.041 1.00 1.00 C ATOM 0 H LEU A 20 -5.971 -3.652 -3.372 1.00 1.00 H new ATOM 0 HA LEU A 20 -4.121 -4.832 -5.421 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -4.275 -2.210 -3.978 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -2.671 -2.896 -4.139 1.00 1.00 H new ATOM 0 HG LEU A 20 -2.972 -3.091 -6.565 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -4.850 -2.013 -7.701 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -5.366 -3.387 -6.694 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -5.625 -1.721 -6.126 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -2.942 -0.630 -7.071 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -3.609 -0.305 -5.453 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -1.985 -1.013 -5.621 1.00 1.00 H new ATOM 307 N HIS A 21 -3.566 -4.418 -2.200 1.00 1.00 N ATOM 308 CA HIS A 21 -2.944 -4.981 -0.970 1.00 1.00 C ATOM 309 C HIS A 21 -3.894 -4.997 0.235 1.00 1.00 C ATOM 310 O HIS A 21 -3.585 -4.481 1.288 1.00 1.00 O ATOM 311 CB HIS A 21 -1.665 -4.157 -0.668 1.00 1.00 C ATOM 312 CG HIS A 21 -1.903 -2.648 -0.575 1.00 1.00 C ATOM 313 ND1 HIS A 21 -1.601 -1.921 0.446 1.00 1.00 N ATOM 314 CD2 HIS A 21 -2.441 -1.757 -1.484 1.00 1.00 C ATOM 315 CE1 HIS A 21 -1.916 -0.689 0.210 1.00 1.00 C ATOM 316 NE2 HIS A 21 -2.443 -0.540 -0.979 1.00 1.00 N ATOM 0 H HIS A 21 -3.964 -3.487 -2.080 1.00 1.00 H new ATOM 0 HA HIS A 21 -2.697 -6.027 -1.149 1.00 1.00 H new ATOM 0 HB2 HIS A 21 -1.235 -4.505 0.271 1.00 1.00 H new ATOM 0 HB3 HIS A 21 -0.928 -4.351 -1.447 1.00 1.00 H new ATOM 0 HD2 HIS A 21 -2.807 -2.020 -2.466 1.00 1.00 H new ATOM 0 HE1 HIS A 21 -1.763 0.119 0.910 1.00 1.00 H new ATOM 0 HE2 HIS A 21 -2.778 0.320 -1.414 1.00 1.00 H new ATOM 324 N ASN A 22 -5.025 -5.615 0.001 1.00 1.00 N ATOM 325 CA ASN A 22 -6.144 -5.793 0.986 1.00 1.00 C ATOM 326 C ASN A 22 -6.157 -4.849 2.211 1.00 1.00 C ATOM 327 O ASN A 22 -6.307 -5.259 3.347 1.00 1.00 O ATOM 328 CB ASN A 22 -6.097 -7.278 1.425 1.00 1.00 C ATOM 329 CG ASN A 22 -7.343 -7.640 2.249 1.00 1.00 C ATOM 330 OD1 ASN A 22 -8.461 -7.549 1.781 1.00 1.00 O ATOM 331 ND2 ASN A 22 -7.193 -8.052 3.477 1.00 1.00 N ATOM 0 H ASN A 22 -5.232 -6.036 -0.905 1.00 1.00 H new ATOM 0 HA ASN A 22 -7.069 -5.516 0.480 1.00 1.00 H new ATOM 0 HB2 ASN A 22 -6.036 -7.920 0.547 1.00 1.00 H new ATOM 0 HB3 ASN A 22 -5.199 -7.460 2.015 1.00 1.00 H new ATOM 0 HD21 ASN A 22 -8.010 -8.295 4.037 1.00 1.00 H new ATOM 0 HD22 ASN A 22 -6.258 -8.131 3.878 1.00 1.00 H new ATOM 338 N THR A 23 -5.989 -3.590 1.905 1.00 1.00 N ATOM 339 CA THR A 23 -5.982 -2.510 2.943 1.00 1.00 C ATOM 340 C THR A 23 -7.137 -1.535 2.679 1.00 1.00 C ATOM 341 O THR A 23 -7.695 -1.509 1.601 1.00 1.00 O ATOM 342 CB THR A 23 -4.636 -1.740 2.904 1.00 1.00 C ATOM 343 OG1 THR A 23 -4.246 -1.718 1.538 1.00 1.00 O ATOM 344 CG2 THR A 23 -3.530 -2.463 3.695 1.00 1.00 C ATOM 0 H THR A 23 -5.852 -3.253 0.952 1.00 1.00 H new ATOM 0 HA THR A 23 -6.104 -2.964 3.926 1.00 1.00 H new ATOM 0 HB THR A 23 -4.766 -0.751 3.344 1.00 1.00 H new ATOM 0 HG1 THR A 23 -3.840 -2.577 1.300 1.00 1.00 H new ATOM 0 HG21 THR A 23 -2.607 -1.887 3.639 1.00 1.00 H new ATOM 0 HG22 THR A 23 -3.833 -2.562 4.737 1.00 1.00 H new ATOM 0 HG23 THR A 23 -3.366 -3.453 3.269 1.00 1.00 H new ATOM 352 N ASN A 24 -7.460 -0.764 3.687 1.00 1.00 N ATOM 353 CA ASN A 24 -8.555 0.238 3.604 1.00 1.00 C ATOM 354 C ASN A 24 -8.075 1.577 4.184 1.00 1.00 C ATOM 355 O ASN A 24 -8.860 2.395 4.625 1.00 1.00 O ATOM 356 CB ASN A 24 -9.713 -0.320 4.396 1.00 1.00 C ATOM 357 CG ASN A 24 -11.036 0.346 4.002 1.00 1.00 C ATOM 358 OD1 ASN A 24 -11.597 0.069 2.961 1.00 1.00 O ATOM 359 ND2 ASN A 24 -11.567 1.230 4.803 1.00 1.00 N ATOM 0 H ASN A 24 -6.991 -0.793 4.592 1.00 1.00 H new ATOM 0 HA ASN A 24 -8.858 0.423 2.574 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -9.783 -1.395 4.232 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -9.532 -0.171 5.461 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -12.446 1.682 4.553 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -11.102 1.468 5.679 1.00 1.00 H new ATOM 366 N ARG A 25 -6.781 1.738 4.147 1.00 1.00 N ATOM 367 CA ARG A 25 -6.129 2.982 4.675 1.00 1.00 C ATOM 368 C ARG A 25 -5.500 3.814 3.546 1.00 1.00 C ATOM 369 O ARG A 25 -4.295 3.944 3.453 1.00 1.00 O ATOM 370 CB ARG A 25 -5.017 2.601 5.710 1.00 1.00 C ATOM 371 CG ARG A 25 -5.491 1.542 6.733 1.00 1.00 C ATOM 372 CD ARG A 25 -5.161 0.137 6.191 1.00 1.00 C ATOM 373 NE ARG A 25 -5.699 -0.878 7.142 1.00 1.00 N ATOM 374 CZ ARG A 25 -4.885 -1.730 7.701 1.00 1.00 C ATOM 375 NH1 ARG A 25 -4.126 -1.329 8.684 1.00 1.00 N ATOM 376 NH2 ARG A 25 -4.856 -2.957 7.257 1.00 1.00 N ATOM 0 H ARG A 25 -6.131 1.050 3.767 1.00 1.00 H new ATOM 0 HA ARG A 25 -6.902 3.582 5.156 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -4.145 2.221 5.177 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -4.699 3.498 6.242 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -5.000 1.700 7.693 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -6.563 1.637 6.904 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -5.600 -0.000 5.203 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -4.083 0.018 6.080 1.00 1.00 H new ATOM 0 HE ARG A 25 -6.696 -0.906 7.354 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -4.175 -0.362 9.004 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -3.484 -1.983 9.132 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -5.463 -3.235 6.486 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -4.226 -3.638 7.681 1.00 1.00 H new ATOM 390 N GLY A 26 -6.350 4.356 2.711 1.00 1.00 N ATOM 391 CA GLY A 26 -5.888 5.188 1.572 1.00 1.00 C ATOM 392 C GLY A 26 -6.557 6.559 1.483 1.00 1.00 C ATOM 393 O GLY A 26 -7.575 6.816 2.094 1.00 1.00 O ATOM 0 H GLY A 26 -7.363 4.252 2.777 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -4.810 5.327 1.653 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -6.071 4.646 0.644 1.00 1.00 H new ATOM 397 N LYS A 27 -5.922 7.393 0.700 1.00 1.00 N ATOM 398 CA LYS A 27 -6.398 8.788 0.459 1.00 1.00 C ATOM 399 C LYS A 27 -6.263 9.119 -1.033 1.00 1.00 C ATOM 400 O LYS A 27 -5.484 8.500 -1.737 1.00 1.00 O ATOM 401 CB LYS A 27 -5.552 9.774 1.298 1.00 1.00 C ATOM 402 CG LYS A 27 -4.059 9.726 0.873 1.00 1.00 C ATOM 403 CD LYS A 27 -3.223 10.781 1.642 1.00 1.00 C ATOM 404 CE LYS A 27 -3.770 12.215 1.421 1.00 1.00 C ATOM 405 NZ LYS A 27 -3.904 12.523 -0.032 1.00 1.00 N ATOM 0 H LYS A 27 -5.064 7.155 0.202 1.00 1.00 H new ATOM 0 HA LYS A 27 -7.444 8.877 0.754 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -5.937 10.786 1.174 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -5.641 9.527 2.356 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -3.656 8.731 1.062 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -3.977 9.905 -0.199 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -3.232 10.548 2.707 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -2.185 10.733 1.314 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -4.740 12.316 1.908 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -3.102 12.938 1.889 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -3.118 13.135 -0.331 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -3.881 11.638 -0.578 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -4.806 13.011 -0.202 1.00 1.00 H new ATOM 419 N CYS A 28 -7.021 10.095 -1.464 1.00 1.00 N ATOM 420 CA CYS A 28 -6.998 10.524 -2.886 1.00 1.00 C ATOM 421 C CYS A 28 -6.308 11.875 -3.109 1.00 1.00 C ATOM 422 O CYS A 28 -6.569 12.839 -2.416 1.00 1.00 O ATOM 423 CB CYS A 28 -8.431 10.580 -3.324 1.00 1.00 C ATOM 424 SG CYS A 28 -8.771 10.977 -5.055 1.00 1.00 S ATOM 0 H CYS A 28 -7.666 10.620 -0.874 1.00 1.00 H new ATOM 0 HA CYS A 28 -6.412 9.815 -3.471 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -8.885 9.613 -3.107 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -8.941 11.318 -2.705 1.00 1.00 H new ATOM 429 N MET A 29 -5.436 11.876 -4.087 1.00 1.00 N ATOM 430 CA MET A 29 -4.663 13.099 -4.465 1.00 1.00 C ATOM 431 C MET A 29 -4.477 13.056 -5.984 1.00 1.00 C ATOM 432 O MET A 29 -4.102 12.021 -6.496 1.00 1.00 O ATOM 433 CB MET A 29 -3.286 13.095 -3.731 1.00 1.00 C ATOM 434 CG MET A 29 -2.504 11.773 -3.924 1.00 1.00 C ATOM 435 SD MET A 29 -0.834 11.702 -3.226 1.00 1.00 S ATOM 436 CE MET A 29 -1.272 11.500 -1.482 1.00 1.00 C ATOM 0 H MET A 29 -5.223 11.056 -4.655 1.00 1.00 H new ATOM 0 HA MET A 29 -5.186 14.011 -4.176 1.00 1.00 H new ATOM 0 HB2 MET A 29 -2.682 13.925 -4.098 1.00 1.00 H new ATOM 0 HB3 MET A 29 -3.447 13.264 -2.666 1.00 1.00 H new ATOM 0 HG2 MET A 29 -3.090 10.965 -3.486 1.00 1.00 H new ATOM 0 HG3 MET A 29 -2.434 11.573 -4.993 1.00 1.00 H new ATOM 0 HE1 MET A 29 -0.462 10.991 -0.960 1.00 1.00 H new ATOM 0 HE2 MET A 29 -1.435 12.479 -1.032 1.00 1.00 H new ATOM 0 HE3 MET A 29 -2.183 10.908 -1.402 1.00 1.00 H new ATOM 446 N ASN A 30 -4.732 14.162 -6.649 1.00 1.00 N ATOM 447 CA ASN A 30 -4.594 14.263 -8.147 1.00 1.00 C ATOM 448 C ASN A 30 -4.984 12.923 -8.789 1.00 1.00 C ATOM 449 O ASN A 30 -4.185 12.245 -9.405 1.00 1.00 O ATOM 450 CB ASN A 30 -3.127 14.627 -8.474 1.00 1.00 C ATOM 451 CG ASN A 30 -2.766 15.954 -7.794 1.00 1.00 C ATOM 452 OD1 ASN A 30 -3.324 16.992 -8.088 1.00 1.00 O ATOM 453 ND2 ASN A 30 -1.837 15.959 -6.878 1.00 1.00 N ATOM 0 H ASN A 30 -5.040 15.026 -6.203 1.00 1.00 H new ATOM 0 HA ASN A 30 -5.254 15.033 -8.546 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -2.460 13.837 -8.130 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -2.993 14.711 -9.553 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -1.583 16.831 -6.414 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -1.364 15.091 -6.626 1.00 1.00 H new ATOM 460 N LYS A 31 -6.246 12.630 -8.592 1.00 1.00 N ATOM 461 CA LYS A 31 -6.938 11.406 -9.068 1.00 1.00 C ATOM 462 C LYS A 31 -6.035 10.164 -9.135 1.00 1.00 C ATOM 463 O LYS A 31 -6.025 9.398 -10.080 1.00 1.00 O ATOM 464 CB LYS A 31 -7.579 11.687 -10.463 1.00 1.00 C ATOM 465 CG LYS A 31 -6.573 12.194 -11.520 1.00 1.00 C ATOM 466 CD LYS A 31 -6.452 13.741 -11.482 1.00 1.00 C ATOM 467 CE LYS A 31 -7.722 14.414 -12.046 1.00 1.00 C ATOM 468 NZ LYS A 31 -7.968 13.975 -13.449 1.00 1.00 N ATOM 0 H LYS A 31 -6.867 13.252 -8.074 1.00 1.00 H new ATOM 0 HA LYS A 31 -7.706 11.171 -8.331 1.00 1.00 H new ATOM 0 HB2 LYS A 31 -8.046 10.773 -10.829 1.00 1.00 H new ATOM 0 HB3 LYS A 31 -8.372 12.425 -10.346 1.00 1.00 H new ATOM 0 HG2 LYS A 31 -5.596 11.746 -11.341 1.00 1.00 H new ATOM 0 HG3 LYS A 31 -6.893 11.876 -12.512 1.00 1.00 H new ATOM 0 HD2 LYS A 31 -6.288 14.071 -10.456 1.00 1.00 H new ATOM 0 HD3 LYS A 31 -5.583 14.055 -12.061 1.00 1.00 H new ATOM 0 HE2 LYS A 31 -8.581 14.162 -11.424 1.00 1.00 H new ATOM 0 HE3 LYS A 31 -7.612 15.498 -12.012 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 -8.191 14.803 -14.038 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 -7.117 13.506 -13.820 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 -8.767 13.310 -13.470 1.00 1.00 H new ATOM 482 N LYS A 32 -5.296 10.048 -8.062 1.00 1.00 N ATOM 483 CA LYS A 32 -4.325 8.932 -7.841 1.00 1.00 C ATOM 484 C LYS A 32 -4.518 8.518 -6.385 1.00 1.00 C ATOM 485 O LYS A 32 -4.825 9.357 -5.561 1.00 1.00 O ATOM 486 CB LYS A 32 -2.881 9.421 -8.074 1.00 1.00 C ATOM 487 CG LYS A 32 -2.627 9.566 -9.589 1.00 1.00 C ATOM 488 CD LYS A 32 -1.241 10.199 -9.812 1.00 1.00 C ATOM 489 CE LYS A 32 -0.993 10.363 -11.321 1.00 1.00 C ATOM 490 NZ LYS A 32 0.343 10.978 -11.552 1.00 1.00 N ATOM 0 H LYS A 32 -5.329 10.716 -7.292 1.00 1.00 H new ATOM 0 HA LYS A 32 -4.493 8.102 -8.528 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -2.724 10.377 -7.575 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.172 8.715 -7.641 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -2.677 8.591 -10.073 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -3.400 10.186 -10.042 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -1.187 11.168 -9.316 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -0.467 9.571 -9.371 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -1.046 9.393 -11.815 1.00 1.00 H new ATOM 0 HE3 LYS A 32 -1.771 10.987 -11.760 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 0.504 11.086 -12.574 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 0.379 11.912 -11.096 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 1.081 10.367 -11.148 1.00 1.00 H new ATOM 504 N CYS A 33 -4.326 7.259 -6.090 1.00 1.00 N ATOM 505 CA CYS A 33 -4.502 6.792 -4.693 1.00 1.00 C ATOM 506 C CYS A 33 -3.175 6.510 -3.989 1.00 1.00 C ATOM 507 O CYS A 33 -2.228 6.036 -4.587 1.00 1.00 O ATOM 508 CB CYS A 33 -5.387 5.536 -4.751 1.00 1.00 C ATOM 509 SG CYS A 33 -5.688 4.567 -3.252 1.00 1.00 S ATOM 0 H CYS A 33 -4.055 6.538 -6.759 1.00 1.00 H new ATOM 0 HA CYS A 33 -4.972 7.577 -4.100 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -6.359 5.842 -5.139 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -4.947 4.864 -5.488 1.00 1.00 H new ATOM 514 N ARG A 34 -3.167 6.837 -2.721 1.00 1.00 N ATOM 515 CA ARG A 34 -1.976 6.639 -1.853 1.00 1.00 C ATOM 516 C ARG A 34 -2.480 5.814 -0.673 1.00 1.00 C ATOM 517 O ARG A 34 -3.302 6.285 0.085 1.00 1.00 O ATOM 518 CB ARG A 34 -1.470 8.026 -1.422 1.00 1.00 C ATOM 519 CG ARG A 34 -0.075 7.972 -0.728 1.00 1.00 C ATOM 520 CD ARG A 34 -0.146 7.277 0.643 1.00 1.00 C ATOM 521 NE ARG A 34 1.212 7.306 1.259 1.00 1.00 N ATOM 522 CZ ARG A 34 1.830 6.183 1.502 1.00 1.00 C ATOM 523 NH1 ARG A 34 1.620 5.575 2.638 1.00 1.00 N ATOM 524 NH2 ARG A 34 2.639 5.707 0.595 1.00 1.00 N ATOM 0 H ARG A 34 -3.968 7.247 -2.240 1.00 1.00 H new ATOM 0 HA ARG A 34 -1.145 6.128 -2.340 1.00 1.00 H new ATOM 0 HB2 ARG A 34 -1.411 8.674 -2.297 1.00 1.00 H new ATOM 0 HB3 ARG A 34 -2.192 8.476 -0.741 1.00 1.00 H new ATOM 0 HG2 ARG A 34 0.629 7.441 -1.369 1.00 1.00 H new ATOM 0 HG3 ARG A 34 0.308 8.985 -0.603 1.00 1.00 H new ATOM 0 HD2 ARG A 34 -0.865 7.783 1.287 1.00 1.00 H new ATOM 0 HD3 ARG A 34 -0.488 6.248 0.529 1.00 1.00 H new ATOM 0 HE ARG A 34 1.654 8.196 1.488 1.00 1.00 H new ATOM 0 HH11 ARG A 34 0.980 5.979 3.322 1.00 1.00 H new ATOM 0 HH12 ARG A 34 2.096 4.696 2.842 1.00 1.00 H new ATOM 0 HH21 ARG A 34 2.777 6.211 -0.281 1.00 1.00 H new ATOM 0 HH22 ARG A 34 3.134 4.831 0.762 1.00 1.00 H new ATOM 538 N CYS A 35 -1.975 4.614 -0.550 1.00 1.00 N ATOM 539 CA CYS A 35 -2.403 3.726 0.564 1.00 1.00 C ATOM 540 C CYS A 35 -1.292 3.505 1.592 1.00 1.00 C ATOM 541 O CYS A 35 -0.136 3.783 1.342 1.00 1.00 O ATOM 542 CB CYS A 35 -2.821 2.417 -0.053 1.00 1.00 C ATOM 543 SG CYS A 35 -4.079 2.480 -1.348 1.00 1.00 S ATOM 0 H CYS A 35 -1.280 4.211 -1.179 1.00 1.00 H new ATOM 0 HA CYS A 35 -3.226 4.191 1.107 1.00 1.00 H new ATOM 0 HB2 CYS A 35 -1.933 1.940 -0.467 1.00 1.00 H new ATOM 0 HB3 CYS A 35 -3.188 1.770 0.744 1.00 1.00 H new ATOM 548 N TYR A 36 -1.710 3.005 2.725 1.00 1.00 N ATOM 549 CA TYR A 36 -0.829 2.704 3.863 1.00 1.00 C ATOM 550 C TYR A 36 -0.861 1.188 4.132 1.00 1.00 C ATOM 551 O TYR A 36 -1.331 0.426 3.309 1.00 1.00 O ATOM 552 CB TYR A 36 -1.369 3.516 5.017 1.00 1.00 C ATOM 553 CG TYR A 36 -0.957 4.991 4.878 1.00 1.00 C ATOM 554 CD1 TYR A 36 -1.605 5.832 3.991 1.00 1.00 C ATOM 555 CD2 TYR A 36 0.074 5.501 5.642 1.00 1.00 C ATOM 556 CE1 TYR A 36 -1.228 7.151 3.871 1.00 1.00 C ATOM 557 CE2 TYR A 36 0.452 6.822 5.521 1.00 1.00 C ATOM 558 CZ TYR A 36 -0.197 7.656 4.634 1.00 1.00 C ATOM 559 OH TYR A 36 0.176 8.979 4.506 1.00 1.00 O ATOM 0 H TYR A 36 -2.690 2.785 2.903 1.00 1.00 H new ATOM 0 HA TYR A 36 0.215 2.963 3.687 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -2.456 3.437 5.047 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -0.994 3.115 5.958 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -2.415 5.450 3.387 1.00 1.00 H new ATOM 0 HD2 TYR A 36 0.589 4.859 6.341 1.00 1.00 H new ATOM 0 HE1 TYR A 36 -1.744 7.795 3.174 1.00 1.00 H new ATOM 0 HE2 TYR A 36 1.261 7.206 6.124 1.00 1.00 H new ATOM 0 HH TYR A 36 0.918 9.170 5.117 1.00 1.00 H new ATOM 569 N SER A 37 -0.361 0.800 5.278 1.00 1.00 N ATOM 570 CA SER A 37 -0.328 -0.644 5.668 1.00 1.00 C ATOM 571 C SER A 37 -1.379 -0.938 6.757 1.00 1.00 C ATOM 572 O SER A 37 -2.082 -1.917 6.569 1.00 1.00 O ATOM 573 CB SER A 37 1.094 -0.982 6.181 1.00 1.00 C ATOM 574 OG SER A 37 1.363 -0.060 7.229 1.00 1.00 O ATOM 575 OXT SER A 37 -1.428 -0.181 7.713 1.00 1.00 O ATOM 0 H SER A 37 0.033 1.434 5.973 1.00 1.00 H new ATOM 0 HA SER A 37 -0.566 -1.263 4.803 1.00 1.00 H new ATOM 0 HB2 SER A 37 1.144 -2.009 6.543 1.00 1.00 H new ATOM 0 HB3 SER A 37 1.829 -0.889 5.382 1.00 1.00 H new ATOM 0 HG SER A 37 0.519 0.228 7.636 1.00 1.00 H new TER 581 SER A 37