USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=13 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 11 ASN : amide:sc= -1.6 K(o=-3.2,f=0.39) USER MOD Set 1.2: A 12 GLN : amide:sc= -1.6 K(o=-3.2,f=0.39) USER MOD Set 2.1: A 10 SER OG : rot 130:sc= 0.349 USER MOD Set 2.2: A 27 LYS NZ :NH3+ 179:sc= 0.0121 (180deg=0) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.382 (180deg=-0.382) USER MOD Single : A 3 THR OG1 : rot -100:sc= -0.0154 USER MOD Single : A 4 GLN : amide:sc= -0.0846 K(o=-0.085,f=-7.2!) USER MOD Single : A 6 SER OG : rot 180:sc= 0.04 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 161:sc= -0.0647 (180deg=-0.482) USER MOD Single : A 21 HIS : no HE2:sc= -0.748 K(o=-0.75,f=-1.4) USER MOD Single : A 22 ASN : amide:sc= -2.89! K(o=-2.9!,f=-0.55) USER MOD Single : A 23 THR OG1 : rot -160:sc= 0.0512 USER MOD Single : A 24 ASN : amide:sc= -0.703 K(o=-0.7,f=0.0052) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ -127:sc= 0.265 (180deg=-1.34) USER MOD Single : A 32 LYS NZ :NH3+ -161:sc= -0.0553 (180deg=-0.465) USER MOD Single : A 36 TYR OH : rot 180:sc= 0.105 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 2.089 2.111 0.198 1.00 1.00 N HETATM 2 CA PCA A 1 3.004 1.965 -0.962 1.00 1.00 C HETATM 3 CB PCA A 1 3.316 0.464 -0.957 1.00 1.00 C HETATM 4 CG PCA A 1 1.985 -0.115 -0.448 1.00 1.00 C HETATM 5 CD PCA A 1 1.511 0.982 0.511 1.00 1.00 C HETATM 6 OE PCA A 1 0.719 0.800 1.412 1.00 1.00 O HETATM 7 C PCA A 1 2.356 2.491 -2.257 1.00 1.00 C HETATM 8 O PCA A 1 1.996 1.710 -3.117 1.00 1.00 O HETATM 0 H2 PCA A 1 2.554 1.748 1.055 1.00 1.00 H new HETATM 0 HA PCA A 1 3.918 2.556 -0.901 1.00 1.00 H new HETATM 0 HB2 PCA A 1 3.573 0.094 -1.949 1.00 1.00 H new HETATM 0 HB3 PCA A 1 4.150 0.219 -0.299 1.00 1.00 H new HETATM 0 HG2 PCA A 1 1.276 -0.283 -1.259 1.00 1.00 H new HETATM 0 HG3 PCA A 1 2.122 -1.070 0.059 1.00 1.00 H new ATOM 15 N PHE A 2 2.226 3.799 -2.321 1.00 1.00 N ATOM 16 CA PHE A 2 1.624 4.530 -3.493 1.00 1.00 C ATOM 17 C PHE A 2 1.674 3.783 -4.839 1.00 1.00 C ATOM 18 O PHE A 2 2.656 3.145 -5.169 1.00 1.00 O ATOM 19 CB PHE A 2 2.344 5.887 -3.653 1.00 1.00 C ATOM 20 CG PHE A 2 1.664 6.737 -4.737 1.00 1.00 C ATOM 21 CD1 PHE A 2 0.376 7.163 -4.530 1.00 1.00 C ATOM 22 CD2 PHE A 2 2.307 7.085 -5.910 1.00 1.00 C ATOM 23 CE1 PHE A 2 -0.280 7.927 -5.471 1.00 1.00 C ATOM 24 CE2 PHE A 2 1.658 7.850 -6.859 1.00 1.00 C ATOM 25 CZ PHE A 2 0.363 8.271 -6.640 1.00 1.00 C ATOM 0 H PHE A 2 2.528 4.420 -1.571 1.00 1.00 H new ATOM 0 HA PHE A 2 0.565 4.638 -3.258 1.00 1.00 H new ATOM 0 HB2 PHE A 2 2.335 6.423 -2.704 1.00 1.00 H new ATOM 0 HB3 PHE A 2 3.389 5.721 -3.916 1.00 1.00 H new ATOM 0 HD1 PHE A 2 -0.132 6.895 -3.615 1.00 1.00 H new ATOM 0 HD2 PHE A 2 3.321 6.757 -6.085 1.00 1.00 H new ATOM 0 HE1 PHE A 2 -1.294 8.255 -5.293 1.00 1.00 H new ATOM 0 HE2 PHE A 2 2.165 8.119 -7.774 1.00 1.00 H new ATOM 0 HZ PHE A 2 -0.145 8.868 -7.382 1.00 1.00 H new ATOM 35 N THR A 3 0.599 3.907 -5.572 1.00 1.00 N ATOM 36 CA THR A 3 0.478 3.246 -6.905 1.00 1.00 C ATOM 37 C THR A 3 0.144 4.241 -8.006 1.00 1.00 C ATOM 38 O THR A 3 0.061 5.434 -7.791 1.00 1.00 O ATOM 39 CB THR A 3 -0.618 2.160 -6.822 1.00 1.00 C ATOM 40 OG1 THR A 3 -1.731 2.808 -6.216 1.00 1.00 O ATOM 41 CG2 THR A 3 -0.189 1.042 -5.849 1.00 1.00 C ATOM 0 H THR A 3 -0.218 4.451 -5.296 1.00 1.00 H new ATOM 0 HA THR A 3 1.440 2.799 -7.158 1.00 1.00 H new ATOM 0 HB THR A 3 -0.819 1.735 -7.805 1.00 1.00 H new ATOM 0 HG1 THR A 3 -1.767 2.575 -5.265 1.00 1.00 H new ATOM 0 HG21 THR A 3 -0.970 0.283 -5.800 1.00 1.00 H new ATOM 0 HG22 THR A 3 0.737 0.588 -6.202 1.00 1.00 H new ATOM 0 HG23 THR A 3 -0.030 1.464 -4.857 1.00 1.00 H new ATOM 49 N GLN A 4 -0.038 3.663 -9.161 1.00 1.00 N ATOM 50 CA GLN A 4 -0.373 4.417 -10.385 1.00 1.00 C ATOM 51 C GLN A 4 -1.813 4.066 -10.785 1.00 1.00 C ATOM 52 O GLN A 4 -2.155 3.971 -11.948 1.00 1.00 O ATOM 53 CB GLN A 4 0.635 4.037 -11.519 1.00 1.00 C ATOM 54 CG GLN A 4 0.692 2.506 -11.808 1.00 1.00 C ATOM 55 CD GLN A 4 1.764 1.804 -10.951 1.00 1.00 C ATOM 56 OE1 GLN A 4 1.695 1.733 -9.741 1.00 1.00 O ATOM 57 NE2 GLN A 4 2.787 1.264 -11.557 1.00 1.00 N ATOM 0 H GLN A 4 0.037 2.656 -9.303 1.00 1.00 H new ATOM 0 HA GLN A 4 -0.300 5.491 -10.214 1.00 1.00 H new ATOM 0 HB2 GLN A 4 0.357 4.562 -12.433 1.00 1.00 H new ATOM 0 HB3 GLN A 4 1.630 4.384 -11.242 1.00 1.00 H new ATOM 0 HG2 GLN A 4 -0.283 2.061 -11.608 1.00 1.00 H new ATOM 0 HG3 GLN A 4 0.906 2.343 -12.864 1.00 1.00 H new ATOM 0 HE21 GLN A 4 2.862 1.313 -12.573 1.00 1.00 H new ATOM 0 HE22 GLN A 4 3.511 0.793 -11.014 1.00 1.00 H new ATOM 66 N GLU A 5 -2.609 3.890 -9.759 1.00 1.00 N ATOM 67 CA GLU A 5 -4.057 3.550 -9.934 1.00 1.00 C ATOM 68 C GLU A 5 -4.806 4.857 -9.677 1.00 1.00 C ATOM 69 O GLU A 5 -4.271 5.731 -9.026 1.00 1.00 O ATOM 70 CB GLU A 5 -4.445 2.477 -8.900 1.00 1.00 C ATOM 71 CG GLU A 5 -5.936 2.067 -9.039 1.00 1.00 C ATOM 72 CD GLU A 5 -6.263 1.612 -10.475 1.00 1.00 C ATOM 73 OE1 GLU A 5 -5.668 0.628 -10.885 1.00 1.00 O ATOM 74 OE2 GLU A 5 -7.089 2.274 -11.082 1.00 1.00 O ATOM 0 H GLU A 5 -2.310 3.969 -8.787 1.00 1.00 H new ATOM 0 HA GLU A 5 -4.289 3.152 -10.922 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -3.812 1.599 -9.029 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -4.263 2.856 -7.894 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -6.160 1.261 -8.340 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -6.573 2.909 -8.769 1.00 1.00 H new ATOM 81 N SER A 6 -6.013 4.955 -10.174 1.00 1.00 N ATOM 82 CA SER A 6 -6.831 6.171 -9.999 1.00 1.00 C ATOM 83 C SER A 6 -7.872 6.135 -8.882 1.00 1.00 C ATOM 84 O SER A 6 -8.293 5.086 -8.432 1.00 1.00 O ATOM 85 CB SER A 6 -7.505 6.433 -11.329 1.00 1.00 C ATOM 86 OG SER A 6 -8.201 5.230 -11.631 1.00 1.00 O ATOM 0 H SER A 6 -6.469 4.215 -10.708 1.00 1.00 H new ATOM 0 HA SER A 6 -6.155 6.967 -9.685 1.00 1.00 H new ATOM 0 HB2 SER A 6 -8.189 7.279 -11.265 1.00 1.00 H new ATOM 0 HB3 SER A 6 -6.774 6.671 -12.102 1.00 1.00 H new ATOM 0 HG SER A 6 -8.667 5.328 -12.487 1.00 1.00 H new ATOM 92 N CYS A 7 -8.235 7.330 -8.485 1.00 1.00 N ATOM 93 CA CYS A 7 -9.244 7.540 -7.403 1.00 1.00 C ATOM 94 C CYS A 7 -10.196 8.666 -7.779 1.00 1.00 C ATOM 95 O CYS A 7 -9.982 9.425 -8.706 1.00 1.00 O ATOM 96 CB CYS A 7 -8.519 7.897 -6.115 1.00 1.00 C ATOM 97 SG CYS A 7 -7.688 9.502 -6.079 1.00 1.00 S ATOM 0 H CYS A 7 -7.861 8.193 -8.879 1.00 1.00 H new ATOM 0 HA CYS A 7 -9.821 6.625 -7.267 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -9.240 7.867 -5.298 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -7.777 7.124 -5.915 1.00 1.00 H new ATOM 102 N THR A 8 -11.232 8.698 -6.994 1.00 1.00 N ATOM 103 CA THR A 8 -12.326 9.700 -7.115 1.00 1.00 C ATOM 104 C THR A 8 -12.253 10.428 -5.772 1.00 1.00 C ATOM 105 O THR A 8 -12.262 11.641 -5.697 1.00 1.00 O ATOM 106 CB THR A 8 -13.657 8.977 -7.282 1.00 1.00 C ATOM 107 OG1 THR A 8 -13.510 8.226 -8.482 1.00 1.00 O ATOM 108 CG2 THR A 8 -14.812 9.963 -7.546 1.00 1.00 C ATOM 0 H THR A 8 -11.372 8.034 -6.232 1.00 1.00 H new ATOM 0 HA THR A 8 -12.235 10.373 -7.967 1.00 1.00 H new ATOM 0 HB THR A 8 -13.882 8.397 -6.387 1.00 1.00 H new ATOM 0 HG1 THR A 8 -14.334 7.726 -8.658 1.00 1.00 H new ATOM 0 HG21 THR A 8 -15.744 9.410 -7.660 1.00 1.00 H new ATOM 0 HG22 THR A 8 -14.900 10.654 -6.707 1.00 1.00 H new ATOM 0 HG23 THR A 8 -14.610 10.524 -8.458 1.00 1.00 H new ATOM 116 N ALA A 9 -12.183 9.607 -4.754 1.00 1.00 N ATOM 117 CA ALA A 9 -12.101 10.089 -3.341 1.00 1.00 C ATOM 118 C ALA A 9 -11.241 9.103 -2.550 1.00 1.00 C ATOM 119 O ALA A 9 -10.938 8.029 -3.033 1.00 1.00 O ATOM 120 CB ALA A 9 -13.513 10.148 -2.746 1.00 1.00 C ATOM 0 H ALA A 9 -12.179 8.591 -4.848 1.00 1.00 H new ATOM 0 HA ALA A 9 -11.658 11.084 -3.299 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -13.459 10.499 -1.715 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -14.126 10.833 -3.331 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -13.959 9.154 -2.768 1.00 1.00 H new ATOM 126 N SER A 10 -10.870 9.496 -1.358 1.00 1.00 N ATOM 127 CA SER A 10 -10.041 8.637 -0.473 1.00 1.00 C ATOM 128 C SER A 10 -10.913 7.407 -0.162 1.00 1.00 C ATOM 129 O SER A 10 -10.486 6.266 -0.179 1.00 1.00 O ATOM 130 CB SER A 10 -9.726 9.439 0.776 1.00 1.00 C ATOM 131 OG SER A 10 -8.926 10.514 0.306 1.00 1.00 O ATOM 0 H SER A 10 -11.116 10.400 -0.956 1.00 1.00 H new ATOM 0 HA SER A 10 -9.097 8.320 -0.916 1.00 1.00 H new ATOM 0 HB2 SER A 10 -10.635 9.800 1.258 1.00 1.00 H new ATOM 0 HB3 SER A 10 -9.192 8.837 1.512 1.00 1.00 H new ATOM 0 HG SER A 10 -9.282 11.361 0.647 1.00 1.00 H new ATOM 137 N ASN A 11 -12.146 7.747 0.117 1.00 1.00 N ATOM 138 CA ASN A 11 -13.215 6.770 0.450 1.00 1.00 C ATOM 139 C ASN A 11 -13.247 5.609 -0.542 1.00 1.00 C ATOM 140 O ASN A 11 -13.541 4.484 -0.185 1.00 1.00 O ATOM 141 CB ASN A 11 -14.542 7.540 0.471 1.00 1.00 C ATOM 142 CG ASN A 11 -15.724 6.641 0.867 1.00 1.00 C ATOM 143 OD1 ASN A 11 -15.694 5.947 1.863 1.00 1.00 O ATOM 144 ND2 ASN A 11 -16.793 6.627 0.119 1.00 1.00 N ATOM 0 H ASN A 11 -12.465 8.716 0.126 1.00 1.00 H new ATOM 0 HA ASN A 11 -13.027 6.318 1.424 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -14.468 8.371 1.173 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -14.727 7.970 -0.513 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -17.587 6.039 0.374 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -16.835 7.204 -0.721 1.00 1.00 H new ATOM 151 N GLN A 12 -12.933 5.941 -1.766 1.00 1.00 N ATOM 152 CA GLN A 12 -12.902 4.974 -2.872 1.00 1.00 C ATOM 153 C GLN A 12 -11.488 4.405 -2.980 1.00 1.00 C ATOM 154 O GLN A 12 -11.317 3.247 -3.303 1.00 1.00 O ATOM 155 CB GLN A 12 -13.276 5.707 -4.154 1.00 1.00 C ATOM 156 CG GLN A 12 -14.791 5.755 -4.423 1.00 1.00 C ATOM 157 CD GLN A 12 -15.500 6.573 -3.344 1.00 1.00 C ATOM 158 OE1 GLN A 12 -15.677 6.128 -2.230 1.00 1.00 O ATOM 159 NE2 GLN A 12 -15.917 7.775 -3.637 1.00 1.00 N ATOM 0 H GLN A 12 -12.687 6.891 -2.043 1.00 1.00 H new ATOM 0 HA GLN A 12 -13.604 4.157 -2.702 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -12.893 6.726 -4.104 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -12.782 5.222 -4.996 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -14.979 6.194 -5.403 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -15.195 4.743 -4.445 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -15.769 8.152 -4.573 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -16.390 8.337 -2.930 1.00 1.00 H new ATOM 168 N CYS A 13 -10.521 5.246 -2.696 1.00 1.00 N ATOM 169 CA CYS A 13 -9.089 4.811 -2.767 1.00 1.00 C ATOM 170 C CYS A 13 -8.886 3.608 -1.852 1.00 1.00 C ATOM 171 O CYS A 13 -7.993 2.815 -2.064 1.00 1.00 O ATOM 172 CB CYS A 13 -8.169 5.964 -2.334 1.00 1.00 C ATOM 173 SG CYS A 13 -6.397 5.621 -2.193 1.00 1.00 S ATOM 0 H CYS A 13 -10.662 6.217 -2.418 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.842 4.534 -3.792 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.297 6.780 -3.045 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -8.518 6.326 -1.367 1.00 1.00 H new ATOM 178 N TRP A 14 -9.730 3.521 -0.854 1.00 1.00 N ATOM 179 CA TRP A 14 -9.656 2.391 0.112 1.00 1.00 C ATOM 180 C TRP A 14 -9.990 1.090 -0.631 1.00 1.00 C ATOM 181 O TRP A 14 -9.250 0.128 -0.570 1.00 1.00 O ATOM 182 CB TRP A 14 -10.674 2.598 1.228 1.00 1.00 C ATOM 183 CG TRP A 14 -10.480 3.946 1.930 1.00 1.00 C ATOM 184 CD1 TRP A 14 -9.332 4.673 1.990 1.00 1.00 C ATOM 185 CD2 TRP A 14 -11.440 4.585 2.619 1.00 1.00 C ATOM 186 NE1 TRP A 14 -9.677 5.715 2.722 1.00 1.00 N ATOM 187 CE2 TRP A 14 -10.928 5.759 3.154 1.00 1.00 C ATOM 188 CE3 TRP A 14 -12.769 4.229 2.839 1.00 1.00 C ATOM 189 CZ2 TRP A 14 -11.745 6.587 3.918 1.00 1.00 C ATOM 190 CZ3 TRP A 14 -13.586 5.056 3.605 1.00 1.00 C ATOM 191 CH2 TRP A 14 -13.075 6.235 4.144 1.00 1.00 C ATOM 0 H TRP A 14 -10.474 4.194 -0.669 1.00 1.00 H new ATOM 0 HA TRP A 14 -8.655 2.340 0.541 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -11.682 2.544 0.816 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -10.584 1.792 1.956 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -8.372 4.451 1.547 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -9.010 6.454 2.945 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -13.163 3.316 2.417 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -11.349 7.501 4.335 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -14.616 4.784 3.782 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -13.710 6.877 4.737 1.00 1.00 H new ATOM 202 N SER A 15 -11.114 1.127 -1.307 1.00 1.00 N ATOM 203 CA SER A 15 -11.618 -0.029 -2.099 1.00 1.00 C ATOM 204 C SER A 15 -10.544 -0.483 -3.082 1.00 1.00 C ATOM 205 O SER A 15 -10.317 -1.661 -3.277 1.00 1.00 O ATOM 206 CB SER A 15 -12.892 0.401 -2.850 1.00 1.00 C ATOM 207 OG SER A 15 -13.319 -0.776 -3.520 1.00 1.00 O ATOM 0 H SER A 15 -11.722 1.945 -1.340 1.00 1.00 H new ATOM 0 HA SER A 15 -11.855 -0.863 -1.438 1.00 1.00 H new ATOM 0 HB2 SER A 15 -13.655 0.766 -2.162 1.00 1.00 H new ATOM 0 HB3 SER A 15 -12.686 1.207 -3.554 1.00 1.00 H new ATOM 0 HG SER A 15 -14.136 -0.586 -4.027 1.00 1.00 H new ATOM 213 N ILE A 16 -9.920 0.500 -3.674 1.00 1.00 N ATOM 214 CA ILE A 16 -8.840 0.223 -4.660 1.00 1.00 C ATOM 215 C ILE A 16 -7.673 -0.412 -3.902 1.00 1.00 C ATOM 216 O ILE A 16 -7.142 -1.409 -4.341 1.00 1.00 O ATOM 217 CB ILE A 16 -8.443 1.567 -5.342 1.00 1.00 C ATOM 218 CG1 ILE A 16 -9.322 1.843 -6.600 1.00 1.00 C ATOM 219 CG2 ILE A 16 -6.956 1.623 -5.738 1.00 1.00 C ATOM 220 CD1 ILE A 16 -10.802 2.042 -6.233 1.00 1.00 C ATOM 0 H ILE A 16 -10.115 1.488 -3.515 1.00 1.00 H new ATOM 0 HA ILE A 16 -9.157 -0.465 -5.443 1.00 1.00 H new ATOM 0 HB ILE A 16 -8.619 2.341 -4.595 1.00 1.00 H new ATOM 0 HG12 ILE A 16 -8.953 2.731 -7.113 1.00 1.00 H new ATOM 0 HG13 ILE A 16 -9.230 1.010 -7.297 1.00 1.00 H new ATOM 0 HG21 ILE A 16 -6.741 2.583 -6.208 1.00 1.00 H new ATOM 0 HG22 ILE A 16 -6.338 1.508 -4.848 1.00 1.00 H new ATOM 0 HG23 ILE A 16 -6.736 0.818 -6.439 1.00 1.00 H new ATOM 0 HD11 ILE A 16 -11.379 2.232 -7.138 1.00 1.00 H new ATOM 0 HD12 ILE A 16 -11.179 1.144 -5.744 1.00 1.00 H new ATOM 0 HD13 ILE A 16 -10.898 2.891 -5.557 1.00 1.00 H new ATOM 232 N CYS A 17 -7.325 0.178 -2.787 1.00 1.00 N ATOM 233 CA CYS A 17 -6.201 -0.340 -1.951 1.00 1.00 C ATOM 234 C CYS A 17 -6.509 -1.715 -1.368 1.00 1.00 C ATOM 235 O CYS A 17 -5.608 -2.435 -0.989 1.00 1.00 O ATOM 236 CB CYS A 17 -5.915 0.641 -0.823 1.00 1.00 C ATOM 237 SG CYS A 17 -5.128 2.200 -1.291 1.00 1.00 S ATOM 0 H CYS A 17 -7.781 1.011 -2.415 1.00 1.00 H new ATOM 0 HA CYS A 17 -5.327 -0.442 -2.594 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -6.856 0.870 -0.323 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -5.279 0.144 -0.091 1.00 1.00 H new ATOM 242 N LYS A 18 -7.772 -2.041 -1.310 1.00 1.00 N ATOM 243 CA LYS A 18 -8.194 -3.356 -0.766 1.00 1.00 C ATOM 244 C LYS A 18 -7.791 -4.391 -1.825 1.00 1.00 C ATOM 245 O LYS A 18 -7.370 -5.484 -1.497 1.00 1.00 O ATOM 246 CB LYS A 18 -9.717 -3.269 -0.532 1.00 1.00 C ATOM 247 CG LYS A 18 -10.295 -4.522 0.178 1.00 1.00 C ATOM 248 CD LYS A 18 -10.547 -5.684 -0.818 1.00 1.00 C ATOM 249 CE LYS A 18 -11.163 -6.882 -0.072 1.00 1.00 C ATOM 250 NZ LYS A 18 -12.491 -6.516 0.499 1.00 1.00 N ATOM 0 H LYS A 18 -8.536 -1.442 -1.621 1.00 1.00 H new ATOM 0 HA LYS A 18 -7.733 -3.636 0.181 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -9.937 -2.385 0.067 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -10.219 -3.138 -1.490 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -9.604 -4.852 0.953 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -11.229 -4.260 0.674 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -11.216 -5.355 -1.613 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -9.611 -5.980 -1.291 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -11.274 -7.725 -0.754 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -10.494 -7.204 0.726 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -13.029 -7.381 0.709 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -12.354 -5.972 1.375 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -13.017 -5.939 -0.188 1.00 1.00 H new ATOM 264 N ARG A 19 -7.928 -4.009 -3.072 1.00 1.00 N ATOM 265 CA ARG A 19 -7.567 -4.913 -4.195 1.00 1.00 C ATOM 266 C ARG A 19 -6.174 -4.584 -4.770 1.00 1.00 C ATOM 267 O ARG A 19 -5.775 -5.104 -5.795 1.00 1.00 O ATOM 268 CB ARG A 19 -8.650 -4.767 -5.249 1.00 1.00 C ATOM 269 CG ARG A 19 -8.739 -3.337 -5.820 1.00 1.00 C ATOM 270 CD ARG A 19 -9.930 -3.225 -6.778 1.00 1.00 C ATOM 271 NE ARG A 19 -11.173 -3.449 -5.981 1.00 1.00 N ATOM 272 CZ ARG A 19 -12.013 -4.391 -6.319 1.00 1.00 C ATOM 273 NH1 ARG A 19 -12.764 -4.219 -7.373 1.00 1.00 N ATOM 274 NH2 ARG A 19 -12.075 -5.471 -5.591 1.00 1.00 N ATOM 0 H ARG A 19 -8.280 -3.095 -3.357 1.00 1.00 H new ATOM 0 HA ARG A 19 -7.507 -5.944 -3.845 1.00 1.00 H new ATOM 0 HB2 ARG A 19 -8.456 -5.467 -6.062 1.00 1.00 H new ATOM 0 HB3 ARG A 19 -9.612 -5.041 -4.815 1.00 1.00 H new ATOM 0 HG2 ARG A 19 -8.847 -2.619 -5.007 1.00 1.00 H new ATOM 0 HG3 ARG A 19 -7.816 -3.088 -6.344 1.00 1.00 H new ATOM 0 HD2 ARG A 19 -9.950 -2.243 -7.251 1.00 1.00 H new ATOM 0 HD3 ARG A 19 -9.849 -3.962 -7.577 1.00 1.00 H new ATOM 0 HE ARG A 19 -11.367 -2.864 -5.169 1.00 1.00 H new ATOM 0 HH11 ARG A 19 -12.689 -3.360 -7.918 1.00 1.00 H new ATOM 0 HH12 ARG A 19 -13.425 -4.944 -7.652 1.00 1.00 H new ATOM 0 HH21 ARG A 19 -11.474 -5.570 -4.773 1.00 1.00 H new ATOM 0 HH22 ARG A 19 -12.725 -6.217 -5.840 1.00 1.00 H new ATOM 288 N LEU A 20 -5.492 -3.720 -4.064 1.00 1.00 N ATOM 289 CA LEU A 20 -4.109 -3.268 -4.444 1.00 1.00 C ATOM 290 C LEU A 20 -3.116 -3.759 -3.383 1.00 1.00 C ATOM 291 O LEU A 20 -2.300 -4.625 -3.631 1.00 1.00 O ATOM 292 CB LEU A 20 -4.054 -1.707 -4.516 1.00 1.00 C ATOM 293 CG LEU A 20 -3.617 -1.172 -5.895 1.00 1.00 C ATOM 294 CD1 LEU A 20 -4.638 -1.564 -6.941 1.00 1.00 C ATOM 295 CD2 LEU A 20 -3.537 0.365 -5.831 1.00 1.00 C ATOM 0 H LEU A 20 -5.846 -3.291 -3.209 1.00 1.00 H new ATOM 0 HA LEU A 20 -3.851 -3.678 -5.420 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -5.038 -1.305 -4.274 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -3.364 -1.340 -3.757 1.00 1.00 H new ATOM 0 HG LEU A 20 -2.646 -1.592 -6.157 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -4.326 -1.184 -7.914 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -4.717 -2.650 -6.983 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -5.608 -1.140 -6.680 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -3.229 0.754 -6.801 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -4.515 0.770 -5.572 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -2.810 0.660 -5.074 1.00 1.00 H new ATOM 307 N HIS A 21 -3.243 -3.160 -2.228 1.00 1.00 N ATOM 308 CA HIS A 21 -2.384 -3.473 -1.049 1.00 1.00 C ATOM 309 C HIS A 21 -3.251 -3.805 0.182 1.00 1.00 C ATOM 310 O HIS A 21 -3.000 -3.335 1.275 1.00 1.00 O ATOM 311 CB HIS A 21 -1.491 -2.234 -0.830 1.00 1.00 C ATOM 312 CG HIS A 21 -0.561 -2.087 -2.044 1.00 1.00 C ATOM 313 ND1 HIS A 21 0.573 -2.693 -2.172 1.00 1.00 N ATOM 314 CD2 HIS A 21 -0.683 -1.348 -3.213 1.00 1.00 C ATOM 315 CE1 HIS A 21 1.117 -2.373 -3.303 1.00 1.00 C ATOM 316 NE2 HIS A 21 0.370 -1.538 -3.981 1.00 1.00 N ATOM 0 H HIS A 21 -3.938 -2.435 -2.048 1.00 1.00 H new ATOM 0 HA HIS A 21 -1.765 -4.355 -1.215 1.00 1.00 H new ATOM 0 HB2 HIS A 21 -2.104 -1.341 -0.711 1.00 1.00 H new ATOM 0 HB3 HIS A 21 -0.907 -2.344 0.084 1.00 1.00 H new ATOM 0 HD1 HIS A 21 0.979 -3.328 -1.485 1.00 1.00 H new ATOM 0 HD2 HIS A 21 -1.520 -0.710 -3.457 1.00 1.00 H new ATOM 0 HE1 HIS A 21 2.070 -2.749 -3.645 1.00 1.00 H new ATOM 324 N ASN A 22 -4.243 -4.623 -0.076 1.00 1.00 N ATOM 325 CA ASN A 22 -5.245 -5.122 0.917 1.00 1.00 C ATOM 326 C ASN A 22 -5.373 -4.306 2.212 1.00 1.00 C ATOM 327 O ASN A 22 -5.166 -4.775 3.315 1.00 1.00 O ATOM 328 CB ASN A 22 -4.890 -6.596 1.241 1.00 1.00 C ATOM 329 CG ASN A 22 -5.994 -7.260 2.095 1.00 1.00 C ATOM 330 OD1 ASN A 22 -5.884 -8.409 2.475 1.00 1.00 O ATOM 331 ND2 ASN A 22 -7.067 -6.585 2.420 1.00 1.00 N ATOM 0 H ASN A 22 -4.407 -4.991 -1.013 1.00 1.00 H new ATOM 0 HA ASN A 22 -6.225 -5.019 0.450 1.00 1.00 H new ATOM 0 HB2 ASN A 22 -4.758 -7.154 0.314 1.00 1.00 H new ATOM 0 HB3 ASN A 22 -3.940 -6.636 1.774 1.00 1.00 H new ATOM 0 HD21 ASN A 22 -7.795 -7.024 2.984 1.00 1.00 H new ATOM 0 HD22 ASN A 22 -7.176 -5.619 2.110 1.00 1.00 H new ATOM 338 N THR A 23 -5.715 -3.070 1.985 1.00 1.00 N ATOM 339 CA THR A 23 -5.906 -2.106 3.101 1.00 1.00 C ATOM 340 C THR A 23 -7.109 -1.196 2.792 1.00 1.00 C ATOM 341 O THR A 23 -7.591 -1.158 1.675 1.00 1.00 O ATOM 342 CB THR A 23 -4.592 -1.307 3.264 1.00 1.00 C ATOM 343 OG1 THR A 23 -4.852 -0.397 4.322 1.00 1.00 O ATOM 344 CG2 THR A 23 -4.267 -0.445 2.057 1.00 1.00 C ATOM 0 H THR A 23 -5.873 -2.681 1.056 1.00 1.00 H new ATOM 0 HA THR A 23 -6.124 -2.616 4.039 1.00 1.00 H new ATOM 0 HB THR A 23 -3.768 -2.003 3.420 1.00 1.00 H new ATOM 0 HG1 THR A 23 -4.210 0.342 4.283 1.00 1.00 H new ATOM 0 HG21 THR A 23 -3.334 0.090 2.233 1.00 1.00 H new ATOM 0 HG22 THR A 23 -4.162 -1.078 1.176 1.00 1.00 H new ATOM 0 HG23 THR A 23 -5.072 0.272 1.895 1.00 1.00 H new ATOM 352 N ASN A 24 -7.544 -0.496 3.808 1.00 1.00 N ATOM 353 CA ASN A 24 -8.696 0.437 3.709 1.00 1.00 C ATOM 354 C ASN A 24 -8.278 1.835 4.189 1.00 1.00 C ATOM 355 O ASN A 24 -9.084 2.742 4.272 1.00 1.00 O ATOM 356 CB ASN A 24 -9.823 -0.136 4.573 1.00 1.00 C ATOM 357 CG ASN A 24 -11.183 0.480 4.206 1.00 1.00 C ATOM 358 OD1 ASN A 24 -11.455 1.640 4.445 1.00 1.00 O ATOM 359 ND2 ASN A 24 -12.072 -0.271 3.617 1.00 1.00 N ATOM 0 H ASN A 24 -7.127 -0.539 4.738 1.00 1.00 H new ATOM 0 HA ASN A 24 -9.036 0.538 2.678 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -9.866 -1.218 4.446 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -9.609 0.053 5.625 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -12.981 0.117 3.364 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -11.859 -1.247 3.410 1.00 1.00 H new ATOM 366 N ARG A 25 -7.013 1.961 4.490 1.00 1.00 N ATOM 367 CA ARG A 25 -6.450 3.257 4.972 1.00 1.00 C ATOM 368 C ARG A 25 -5.546 3.842 3.883 1.00 1.00 C ATOM 369 O ARG A 25 -4.332 3.846 3.974 1.00 1.00 O ATOM 370 CB ARG A 25 -5.666 2.993 6.278 1.00 1.00 C ATOM 371 CG ARG A 25 -6.637 2.474 7.387 1.00 1.00 C ATOM 372 CD ARG A 25 -6.199 1.076 7.844 1.00 1.00 C ATOM 373 NE ARG A 25 -6.313 0.148 6.678 1.00 1.00 N ATOM 374 CZ ARG A 25 -6.810 -1.048 6.823 1.00 1.00 C ATOM 375 NH1 ARG A 25 -8.054 -1.189 7.190 1.00 1.00 N ATOM 376 NH2 ARG A 25 -6.030 -2.067 6.589 1.00 1.00 N ATOM 0 H ARG A 25 -6.332 1.205 4.421 1.00 1.00 H new ATOM 0 HA ARG A 25 -7.241 3.978 5.180 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -4.880 2.259 6.098 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -5.177 3.909 6.610 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -6.638 3.160 8.234 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -7.657 2.439 7.004 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -5.173 1.100 8.212 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -6.825 0.731 8.667 1.00 1.00 H new ATOM 0 HE ARG A 25 -5.998 0.454 5.758 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -8.632 -0.366 7.362 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -8.449 -2.122 7.305 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -5.063 -1.914 6.302 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -6.387 -3.017 6.693 1.00 1.00 H new ATOM 390 N GLY A 26 -6.217 4.315 2.865 1.00 1.00 N ATOM 391 CA GLY A 26 -5.570 4.936 1.685 1.00 1.00 C ATOM 392 C GLY A 26 -6.074 6.364 1.479 1.00 1.00 C ATOM 393 O GLY A 26 -7.032 6.786 2.096 1.00 1.00 O ATOM 0 H GLY A 26 -7.235 4.291 2.809 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -4.488 4.943 1.819 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -5.777 4.341 0.796 1.00 1.00 H new ATOM 397 N LYS A 27 -5.395 7.057 0.602 1.00 1.00 N ATOM 398 CA LYS A 27 -5.754 8.477 0.281 1.00 1.00 C ATOM 399 C LYS A 27 -5.811 8.774 -1.221 1.00 1.00 C ATOM 400 O LYS A 27 -5.079 8.197 -1.998 1.00 1.00 O ATOM 401 CB LYS A 27 -4.715 9.406 0.942 1.00 1.00 C ATOM 402 CG LYS A 27 -4.857 9.416 2.489 1.00 1.00 C ATOM 403 CD LYS A 27 -6.239 9.963 2.941 1.00 1.00 C ATOM 404 CE LYS A 27 -6.477 11.372 2.363 1.00 1.00 C ATOM 405 NZ LYS A 27 -7.794 11.893 2.827 1.00 1.00 N ATOM 0 H LYS A 27 -4.594 6.696 0.085 1.00 1.00 H new ATOM 0 HA LYS A 27 -6.758 8.650 0.668 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -3.711 9.081 0.671 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -4.836 10.419 0.559 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -4.724 8.404 2.872 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -4.065 10.027 2.922 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -7.029 9.289 2.610 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -6.285 9.997 4.029 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -5.679 12.044 2.678 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -6.453 11.337 1.274 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -7.942 12.850 2.448 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -8.553 11.267 2.491 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -7.807 11.926 3.866 1.00 1.00 H new ATOM 419 N CYS A 28 -6.683 9.683 -1.578 1.00 1.00 N ATOM 420 CA CYS A 28 -6.856 10.090 -2.999 1.00 1.00 C ATOM 421 C CYS A 28 -6.171 11.439 -3.246 1.00 1.00 C ATOM 422 O CYS A 28 -6.481 12.423 -2.602 1.00 1.00 O ATOM 423 CB CYS A 28 -8.331 10.184 -3.251 1.00 1.00 C ATOM 424 SG CYS A 28 -8.878 10.642 -4.914 1.00 1.00 S ATOM 0 H CYS A 28 -7.296 10.170 -0.924 1.00 1.00 H new ATOM 0 HA CYS A 28 -6.401 9.366 -3.675 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -8.774 9.218 -3.007 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -8.744 10.910 -2.551 1.00 1.00 H new ATOM 429 N MET A 29 -5.254 11.424 -4.179 1.00 1.00 N ATOM 430 CA MET A 29 -4.484 12.647 -4.552 1.00 1.00 C ATOM 431 C MET A 29 -4.376 12.676 -6.075 1.00 1.00 C ATOM 432 O MET A 29 -4.044 11.662 -6.658 1.00 1.00 O ATOM 433 CB MET A 29 -3.082 12.574 -3.880 1.00 1.00 C ATOM 434 CG MET A 29 -2.357 11.237 -4.189 1.00 1.00 C ATOM 435 SD MET A 29 -0.731 10.985 -3.434 1.00 1.00 S ATOM 436 CE MET A 29 0.281 11.668 -4.771 1.00 1.00 C ATOM 0 H MET A 29 -5.001 10.592 -4.711 1.00 1.00 H new ATOM 0 HA MET A 29 -4.974 13.559 -4.212 1.00 1.00 H new ATOM 0 HB2 MET A 29 -2.470 13.407 -4.227 1.00 1.00 H new ATOM 0 HB3 MET A 29 -3.191 12.686 -2.801 1.00 1.00 H new ATOM 0 HG2 MET A 29 -3.006 10.420 -3.874 1.00 1.00 H new ATOM 0 HG3 MET A 29 -2.244 11.156 -5.270 1.00 1.00 H new ATOM 0 HE1 MET A 29 1.334 11.605 -4.498 1.00 1.00 H new ATOM 0 HE2 MET A 29 0.108 11.100 -5.685 1.00 1.00 H new ATOM 0 HE3 MET A 29 0.010 12.711 -4.936 1.00 1.00 H new ATOM 446 N ASN A 30 -4.647 13.820 -6.661 1.00 1.00 N ATOM 447 CA ASN A 30 -4.587 14.011 -8.153 1.00 1.00 C ATOM 448 C ASN A 30 -5.022 12.711 -8.843 1.00 1.00 C ATOM 449 O ASN A 30 -4.256 12.049 -9.511 1.00 1.00 O ATOM 450 CB ASN A 30 -3.138 14.383 -8.540 1.00 1.00 C ATOM 451 CG ASN A 30 -2.725 15.663 -7.803 1.00 1.00 C ATOM 452 OD1 ASN A 30 -3.285 16.722 -8.004 1.00 1.00 O ATOM 453 ND2 ASN A 30 -1.749 15.606 -6.939 1.00 1.00 N ATOM 0 H ASN A 30 -4.917 14.660 -6.150 1.00 1.00 H new ATOM 0 HA ASN A 30 -5.257 14.810 -8.470 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -2.461 13.568 -8.283 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -3.064 14.531 -9.617 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -1.461 16.447 -6.438 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -1.274 14.721 -6.764 1.00 1.00 H new ATOM 460 N LYS A 31 -6.281 12.429 -8.617 1.00 1.00 N ATOM 461 CA LYS A 31 -7.002 11.242 -9.127 1.00 1.00 C ATOM 462 C LYS A 31 -6.128 9.987 -9.248 1.00 1.00 C ATOM 463 O LYS A 31 -6.135 9.272 -10.231 1.00 1.00 O ATOM 464 CB LYS A 31 -7.656 11.588 -10.508 1.00 1.00 C ATOM 465 CG LYS A 31 -6.669 12.131 -11.562 1.00 1.00 C ATOM 466 CD LYS A 31 -6.586 13.673 -11.453 1.00 1.00 C ATOM 467 CE LYS A 31 -5.540 14.204 -12.430 1.00 1.00 C ATOM 468 NZ LYS A 31 -4.182 13.695 -12.087 1.00 1.00 N ATOM 0 H LYS A 31 -6.876 13.034 -8.050 1.00 1.00 H new ATOM 0 HA LYS A 31 -7.767 10.997 -8.391 1.00 1.00 H new ATOM 0 HB2 LYS A 31 -8.135 10.693 -10.904 1.00 1.00 H new ATOM 0 HB3 LYS A 31 -8.442 12.326 -10.349 1.00 1.00 H new ATOM 0 HG2 LYS A 31 -5.683 11.692 -11.411 1.00 1.00 H new ATOM 0 HG3 LYS A 31 -6.995 11.844 -12.562 1.00 1.00 H new ATOM 0 HD2 LYS A 31 -7.558 14.115 -11.671 1.00 1.00 H new ATOM 0 HD3 LYS A 31 -6.326 13.961 -10.435 1.00 1.00 H new ATOM 0 HE2 LYS A 31 -5.799 13.903 -13.445 1.00 1.00 H new ATOM 0 HE3 LYS A 31 -5.539 15.294 -12.411 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 -3.523 14.495 -12.001 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 -4.222 13.181 -11.184 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 -3.852 13.053 -12.836 1.00 1.00 H new ATOM 482 N LYS A 32 -5.390 9.799 -8.182 1.00 1.00 N ATOM 483 CA LYS A 32 -4.458 8.637 -8.040 1.00 1.00 C ATOM 484 C LYS A 32 -4.650 8.130 -6.613 1.00 1.00 C ATOM 485 O LYS A 32 -5.003 8.911 -5.752 1.00 1.00 O ATOM 486 CB LYS A 32 -2.984 9.073 -8.255 1.00 1.00 C ATOM 487 CG LYS A 32 -2.705 9.354 -9.754 1.00 1.00 C ATOM 488 CD LYS A 32 -2.773 8.049 -10.587 1.00 1.00 C ATOM 489 CE LYS A 32 -2.503 8.367 -12.066 1.00 1.00 C ATOM 490 NZ LYS A 32 -3.564 9.270 -12.600 1.00 1.00 N ATOM 0 H LYS A 32 -5.396 10.425 -7.377 1.00 1.00 H new ATOM 0 HA LYS A 32 -4.671 7.869 -8.783 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -2.775 9.967 -7.668 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.313 8.292 -7.896 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -3.433 10.071 -10.135 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -1.721 9.809 -9.865 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -2.039 7.332 -10.219 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -3.754 7.586 -10.477 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -1.526 8.839 -12.172 1.00 1.00 H new ATOM 0 HE3 LYS A 32 -2.475 7.444 -12.645 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 -3.568 9.224 -13.639 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 -4.491 8.970 -12.236 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 -3.373 10.247 -12.297 1.00 1.00 H new ATOM 504 N CYS A 33 -4.414 6.862 -6.377 1.00 1.00 N ATOM 505 CA CYS A 33 -4.598 6.328 -5.005 1.00 1.00 C ATOM 506 C CYS A 33 -3.311 5.926 -4.282 1.00 1.00 C ATOM 507 O CYS A 33 -2.361 5.431 -4.859 1.00 1.00 O ATOM 508 CB CYS A 33 -5.549 5.127 -5.098 1.00 1.00 C ATOM 509 SG CYS A 33 -5.928 4.223 -3.577 1.00 1.00 S ATOM 0 H CYS A 33 -4.105 6.184 -7.073 1.00 1.00 H new ATOM 0 HA CYS A 33 -5.006 7.137 -4.400 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -6.490 5.478 -5.521 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -5.124 4.419 -5.810 1.00 1.00 H new ATOM 514 N ARG A 34 -3.382 6.186 -3.003 1.00 1.00 N ATOM 515 CA ARG A 34 -2.310 5.918 -2.022 1.00 1.00 C ATOM 516 C ARG A 34 -2.828 4.897 -1.012 1.00 1.00 C ATOM 517 O ARG A 34 -3.997 4.898 -0.688 1.00 1.00 O ATOM 518 CB ARG A 34 -1.978 7.238 -1.326 1.00 1.00 C ATOM 519 CG ARG A 34 -0.926 7.053 -0.207 1.00 1.00 C ATOM 520 CD ARG A 34 0.351 6.435 -0.767 1.00 1.00 C ATOM 521 NE ARG A 34 1.323 6.275 0.352 1.00 1.00 N ATOM 522 CZ ARG A 34 2.493 6.844 0.285 1.00 1.00 C ATOM 523 NH1 ARG A 34 3.468 6.208 -0.304 1.00 1.00 N ATOM 524 NH2 ARG A 34 2.648 8.028 0.810 1.00 1.00 N ATOM 0 H ARG A 34 -4.209 6.606 -2.579 1.00 1.00 H new ATOM 0 HA ARG A 34 -1.415 5.521 -2.500 1.00 1.00 H new ATOM 0 HB2 ARG A 34 -1.605 7.952 -2.061 1.00 1.00 H new ATOM 0 HB3 ARG A 34 -2.888 7.663 -0.902 1.00 1.00 H new ATOM 0 HG2 ARG A 34 -0.700 8.016 0.250 1.00 1.00 H new ATOM 0 HG3 ARG A 34 -1.331 6.415 0.578 1.00 1.00 H new ATOM 0 HD2 ARG A 34 0.136 5.469 -1.225 1.00 1.00 H new ATOM 0 HD3 ARG A 34 0.771 7.071 -1.546 1.00 1.00 H new ATOM 0 HE ARG A 34 1.072 5.720 1.170 1.00 1.00 H new ATOM 0 HH11 ARG A 34 3.307 5.283 -0.702 1.00 1.00 H new ATOM 0 HH12 ARG A 34 4.392 6.636 -0.367 1.00 1.00 H new ATOM 0 HH21 ARG A 34 1.861 8.492 1.263 1.00 1.00 H new ATOM 0 HH22 ARG A 34 3.557 8.490 0.768 1.00 1.00 H new ATOM 538 N CYS A 35 -1.937 4.062 -0.553 1.00 1.00 N ATOM 539 CA CYS A 35 -2.282 3.018 0.439 1.00 1.00 C ATOM 540 C CYS A 35 -1.198 3.103 1.525 1.00 1.00 C ATOM 541 O CYS A 35 -0.082 3.475 1.217 1.00 1.00 O ATOM 542 CB CYS A 35 -2.270 1.706 -0.306 1.00 1.00 C ATOM 543 SG CYS A 35 -3.260 1.637 -1.821 1.00 1.00 S ATOM 0 H CYS A 35 -0.957 4.065 -0.836 1.00 1.00 H new ATOM 0 HA CYS A 35 -3.258 3.131 0.910 1.00 1.00 H new ATOM 0 HB2 CYS A 35 -1.238 1.466 -0.560 1.00 1.00 H new ATOM 0 HB3 CYS A 35 -2.622 0.926 0.369 1.00 1.00 H new ATOM 548 N TYR A 36 -1.528 2.778 2.751 1.00 1.00 N ATOM 549 CA TYR A 36 -0.542 2.830 3.848 1.00 1.00 C ATOM 550 C TYR A 36 -0.382 1.470 4.553 1.00 1.00 C ATOM 551 O TYR A 36 0.531 0.731 4.240 1.00 1.00 O ATOM 552 CB TYR A 36 -1.061 3.914 4.752 1.00 1.00 C ATOM 553 CG TYR A 36 -0.760 5.296 4.136 1.00 1.00 C ATOM 554 CD1 TYR A 36 0.545 5.726 3.987 1.00 1.00 C ATOM 555 CD2 TYR A 36 -1.785 6.124 3.715 1.00 1.00 C ATOM 556 CE1 TYR A 36 0.820 6.956 3.430 1.00 1.00 C ATOM 557 CE2 TYR A 36 -1.507 7.355 3.158 1.00 1.00 C ATOM 558 CZ TYR A 36 -0.203 7.778 3.011 1.00 1.00 C ATOM 559 OH TYR A 36 0.071 9.010 2.452 1.00 1.00 O ATOM 0 H TYR A 36 -2.460 2.474 3.032 1.00 1.00 H new ATOM 0 HA TYR A 36 0.467 3.049 3.498 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -2.135 3.796 4.897 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -0.596 3.834 5.735 1.00 1.00 H new ATOM 0 HD1 TYR A 36 1.357 5.092 4.310 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -2.811 5.804 3.823 1.00 1.00 H new ATOM 0 HE1 TYR A 36 1.845 7.278 3.321 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -2.317 7.992 2.835 1.00 1.00 H new ATOM 0 HH TYR A 36 -0.769 9.455 2.213 1.00 1.00 H new ATOM 569 N SER A 37 -1.268 1.183 5.476 1.00 1.00 N ATOM 570 CA SER A 37 -1.221 -0.107 6.235 1.00 1.00 C ATOM 571 C SER A 37 -2.607 -0.774 6.237 1.00 1.00 C ATOM 572 O SER A 37 -2.680 -1.908 5.797 1.00 1.00 O ATOM 573 CB SER A 37 -0.755 0.195 7.678 1.00 1.00 C ATOM 574 OG SER A 37 -0.719 -1.067 8.332 1.00 1.00 O ATOM 575 OXT SER A 37 -3.522 -0.104 6.687 1.00 1.00 O ATOM 0 H SER A 37 -2.036 1.800 5.740 1.00 1.00 H new ATOM 0 HA SER A 37 -0.522 -0.797 5.762 1.00 1.00 H new ATOM 0 HB2 SER A 37 0.227 0.669 7.683 1.00 1.00 H new ATOM 0 HB3 SER A 37 -1.442 0.878 8.178 1.00 1.00 H new ATOM 0 HG SER A 37 -0.427 -0.946 9.260 1.00 1.00 H new TER 581 SER A 37