USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 275 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 Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN :FLIP amide:sc= -0.501 F(o=-3.6!,f=-0.5) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -174:sc= 1.26 (180deg=1.16) USER MOD Single : A 25 LYS NZ :NH3+ 167:sc= 0.669 (180deg=0.534) USER MOD Single : A 27 ASN : amide:sc= -10.5! C(o=-10!,f=-18!) USER MOD Single : A 31 HIS :FLIP no HD1:sc= -12.5! C(o=-19!,f=-12!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -13.608 -8.488 -3.326 1.00 0.00 N HETATM 2 CA PCA A 1 -12.276 -7.972 -3.581 1.00 0.00 C HETATM 3 CB PCA A 1 -11.622 -9.011 -4.512 1.00 0.00 C HETATM 4 CG PCA A 1 -12.817 -9.752 -5.126 1.00 0.00 C HETATM 5 CD PCA A 1 -13.946 -9.474 -4.152 1.00 0.00 C HETATM 6 OE PCA A 1 -14.973 -10.145 -4.095 1.00 0.00 O HETATM 7 C PCA A 1 -12.327 -6.582 -4.219 1.00 0.00 C HETATM 8 O PCA A 1 -11.621 -6.292 -5.182 1.00 0.00 O HETATM 0 H2 PCA A 1 -13.538 -9.431 -2.894 1.00 0.00 H new HETATM 0 HA PCA A 1 -11.704 -7.840 -2.663 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -11.010 -8.534 -5.278 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -10.971 -9.689 -3.961 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -13.048 -9.382 -6.125 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -12.622 -10.820 -5.219 1.00 0.00 H new ATOM 15 N GLN A 2 -13.195 -5.725 -3.673 1.00 0.00 N ATOM 16 CA GLN A 2 -13.362 -4.373 -4.191 1.00 0.00 C ATOM 17 C GLN A 2 -12.028 -3.805 -4.666 1.00 0.00 C ATOM 18 O GLN A 2 -10.964 -4.312 -4.312 1.00 0.00 O ATOM 19 CB GLN A 2 -13.966 -3.464 -3.121 1.00 0.00 C ATOM 20 CG GLN A 2 -14.562 -4.221 -1.944 1.00 0.00 C ATOM 21 CD GLN A 2 -15.860 -3.611 -1.454 1.00 0.00 C ATOM 22 OE1 GLN A 2 -16.456 -2.752 -2.274 1.00 0.00 O flip ATOM 23 NE2 GLN A 2 -16.322 -3.907 -0.352 1.00 0.00 N flip ATOM 0 H GLN A 2 -13.789 -5.947 -2.874 1.00 0.00 H new ATOM 0 HA GLN A 2 -14.041 -4.418 -5.042 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -13.195 -2.787 -2.754 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -14.741 -2.847 -3.576 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -14.739 -5.256 -2.235 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -13.842 -4.238 -1.126 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -15.830 -4.572 0.245 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -17.196 -3.487 -0.036 1.00 0.00 H new ATOM 32 N CYS A 3 -12.094 -2.749 -5.470 1.00 0.00 N ATOM 33 CA CYS A 3 -10.893 -2.111 -5.997 1.00 0.00 C ATOM 34 C CYS A 3 -10.043 -1.522 -4.876 1.00 0.00 C ATOM 35 O CYS A 3 -10.143 -1.925 -3.717 1.00 0.00 O ATOM 36 CB CYS A 3 -11.262 -0.994 -6.973 1.00 0.00 C ATOM 37 SG CYS A 3 -11.479 0.627 -6.174 1.00 0.00 S ATOM 0 H CYS A 3 -12.967 -2.317 -5.771 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.319 -2.879 -6.515 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.484 -0.914 -7.732 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -12.184 -1.263 -7.488 1.00 0.00 H new ATOM 42 N VAL A 4 -9.216 -0.548 -5.243 1.00 0.00 N ATOM 43 CA VAL A 4 -8.347 0.137 -4.296 1.00 0.00 C ATOM 44 C VAL A 4 -7.953 1.503 -4.842 1.00 0.00 C ATOM 45 O VAL A 4 -7.515 1.623 -5.985 1.00 0.00 O ATOM 46 CB VAL A 4 -7.073 -0.670 -3.996 1.00 0.00 C ATOM 47 CG1 VAL A 4 -6.312 -0.049 -2.834 1.00 0.00 C ATOM 48 CG2 VAL A 4 -7.418 -2.120 -3.699 1.00 0.00 C ATOM 0 H VAL A 4 -9.130 -0.213 -6.203 1.00 0.00 H new ATOM 0 HA VAL A 4 -8.907 0.249 -3.368 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.432 -0.646 -4.877 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.413 -0.632 -2.635 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -6.032 0.974 -3.087 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.945 -0.043 -1.946 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.504 -2.676 -3.489 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -8.078 -2.167 -2.833 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.919 -2.559 -4.562 1.00 0.00 H new ATOM 58 N LYS A 5 -8.126 2.531 -4.025 1.00 0.00 N ATOM 59 CA LYS A 5 -7.806 3.890 -4.433 1.00 0.00 C ATOM 60 C LYS A 5 -6.303 4.151 -4.383 1.00 0.00 C ATOM 61 O LYS A 5 -5.599 3.635 -3.514 1.00 0.00 O ATOM 62 CB LYS A 5 -8.533 4.893 -3.544 1.00 0.00 C ATOM 63 CG LYS A 5 -9.373 5.896 -4.319 1.00 0.00 C ATOM 64 CD LYS A 5 -10.301 6.674 -3.402 1.00 0.00 C ATOM 65 CE LYS A 5 -11.748 6.576 -3.859 1.00 0.00 C ATOM 66 NZ LYS A 5 -12.678 6.356 -2.718 1.00 0.00 N ATOM 0 H LYS A 5 -8.487 2.449 -3.074 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.137 4.011 -5.464 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -9.177 4.352 -2.851 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.800 5.432 -2.944 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -8.718 6.589 -4.848 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -9.960 5.373 -5.074 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -10.213 6.292 -2.385 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -9.996 7.720 -3.377 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -12.026 7.491 -4.382 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -11.849 5.758 -4.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -13.654 6.295 -3.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -12.430 5.470 -2.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -12.601 7.149 -2.050 1.00 0.00 H new ATOM 80 N LYS A 6 -5.824 4.966 -5.316 1.00 0.00 N ATOM 81 CA LYS A 6 -4.408 5.306 -5.378 1.00 0.00 C ATOM 82 C LYS A 6 -3.966 5.993 -4.091 1.00 0.00 C ATOM 83 O LYS A 6 -4.714 6.773 -3.504 1.00 0.00 O ATOM 84 CB LYS A 6 -4.131 6.216 -6.577 1.00 0.00 C ATOM 85 CG LYS A 6 -2.674 6.625 -6.708 1.00 0.00 C ATOM 86 CD LYS A 6 -2.353 7.834 -5.844 1.00 0.00 C ATOM 87 CE LYS A 6 -1.508 8.848 -6.596 1.00 0.00 C ATOM 88 NZ LYS A 6 -2.089 10.217 -6.528 1.00 0.00 N ATOM 0 H LYS A 6 -6.395 5.403 -6.039 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.839 4.384 -5.495 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.439 5.705 -7.489 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.745 7.113 -6.491 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.034 5.791 -6.420 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.452 6.853 -7.751 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.280 8.304 -5.515 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.824 7.511 -4.947 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.501 8.860 -6.180 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.418 8.543 -7.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.482 10.878 -7.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.040 10.212 -6.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.151 10.519 -5.535 1.00 0.00 H new ATOM 102 N ASP A 7 -2.750 5.690 -3.656 1.00 0.00 N ATOM 103 CA ASP A 7 -2.209 6.271 -2.434 1.00 0.00 C ATOM 104 C ASP A 7 -2.497 5.367 -1.243 1.00 0.00 C ATOM 105 O ASP A 7 -1.860 5.478 -0.196 1.00 0.00 O ATOM 106 CB ASP A 7 -2.804 7.660 -2.195 1.00 0.00 C ATOM 107 CG ASP A 7 -1.902 8.537 -1.348 1.00 0.00 C ATOM 108 OD1 ASP A 7 -0.826 8.058 -0.935 1.00 0.00 O ATOM 109 OD2 ASP A 7 -2.274 9.703 -1.098 1.00 0.00 O ATOM 0 H ASP A 7 -2.119 5.045 -4.131 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.129 6.367 -2.548 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.982 8.146 -3.154 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.772 7.558 -1.705 1.00 0.00 H new ATOM 114 N GLU A 8 -3.457 4.463 -1.415 1.00 0.00 N ATOM 115 CA GLU A 8 -3.826 3.531 -0.359 1.00 0.00 C ATOM 116 C GLU A 8 -2.991 2.259 -0.459 1.00 0.00 C ATOM 117 O GLU A 8 -2.648 1.817 -1.556 1.00 0.00 O ATOM 118 CB GLU A 8 -5.315 3.190 -0.447 1.00 0.00 C ATOM 119 CG GLU A 8 -6.225 4.390 -0.244 1.00 0.00 C ATOM 120 CD GLU A 8 -7.694 4.029 -0.342 1.00 0.00 C ATOM 121 OE1 GLU A 8 -8.030 2.846 -0.127 1.00 0.00 O ATOM 122 OE2 GLU A 8 -8.509 4.930 -0.634 1.00 0.00 O ATOM 0 H GLU A 8 -3.993 4.358 -2.277 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.631 4.004 0.603 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.521 2.748 -1.422 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.551 2.434 0.302 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -6.027 4.831 0.733 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.991 5.150 -0.990 1.00 0.00 H new ATOM 129 N LEU A 9 -2.662 1.680 0.689 1.00 0.00 N ATOM 130 CA LEU A 9 -1.863 0.468 0.730 1.00 0.00 C ATOM 131 C LEU A 9 -2.568 -0.684 0.023 1.00 0.00 C ATOM 132 O LEU A 9 -3.704 -0.546 -0.430 1.00 0.00 O ATOM 133 CB LEU A 9 -1.572 0.095 2.181 1.00 0.00 C ATOM 134 CG LEU A 9 -0.552 0.988 2.888 1.00 0.00 C ATOM 135 CD1 LEU A 9 0.786 0.277 3.015 1.00 0.00 C ATOM 136 CD2 LEU A 9 -0.387 2.309 2.151 1.00 0.00 C ATOM 0 H LEU A 9 -2.938 2.034 1.605 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.926 0.657 0.207 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.506 0.123 2.741 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.213 -0.934 2.211 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.925 1.201 3.890 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.498 0.929 3.521 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.658 -0.638 3.593 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.162 0.030 2.022 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.343 2.928 2.672 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.042 2.118 1.135 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.344 2.829 2.117 1.00 0.00 H new ATOM 148 N CYS A 10 -1.882 -1.817 -0.072 1.00 0.00 N ATOM 149 CA CYS A 10 -2.431 -2.995 -0.727 1.00 0.00 C ATOM 150 C CYS A 10 -1.369 -4.073 -0.845 1.00 0.00 C ATOM 151 O CYS A 10 -0.295 -3.966 -0.254 1.00 0.00 O ATOM 152 CB CYS A 10 -2.953 -2.639 -2.115 1.00 0.00 C ATOM 153 SG CYS A 10 -4.215 -3.789 -2.750 1.00 0.00 S ATOM 0 H CYS A 10 -0.940 -1.943 0.299 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.257 -3.369 -0.122 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.374 -1.634 -2.087 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.115 -2.615 -2.812 1.00 0.00 H new ATOM 158 N ILE A 11 -1.669 -5.113 -1.609 1.00 0.00 N ATOM 159 CA ILE A 11 -0.730 -6.200 -1.793 1.00 0.00 C ATOM 160 C ILE A 11 -0.801 -6.765 -3.209 1.00 0.00 C ATOM 161 O ILE A 11 -1.871 -7.142 -3.685 1.00 0.00 O ATOM 162 CB ILE A 11 -0.993 -7.326 -0.785 1.00 0.00 C ATOM 163 CG1 ILE A 11 -1.640 -6.762 0.482 1.00 0.00 C ATOM 164 CG2 ILE A 11 0.302 -8.047 -0.450 1.00 0.00 C ATOM 165 CD1 ILE A 11 -2.321 -7.813 1.333 1.00 0.00 C ATOM 0 H ILE A 11 -2.552 -5.223 -2.108 1.00 0.00 H new ATOM 0 HA ILE A 11 0.267 -5.793 -1.628 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.680 -8.044 -1.232 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.877 -6.262 1.078 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.371 -6.004 0.200 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.100 -8.843 0.266 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.726 -8.475 -1.359 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.010 -7.341 -0.017 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.757 -7.342 2.214 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.107 -8.297 0.754 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.590 -8.558 1.645 1.00 0.00 H new ATOM 177 N PRO A 12 0.349 -6.832 -3.897 1.00 0.00 N ATOM 178 CA PRO A 12 0.426 -7.355 -5.264 1.00 0.00 C ATOM 179 C PRO A 12 0.289 -8.872 -5.305 1.00 0.00 C ATOM 180 O PRO A 12 0.693 -9.519 -6.271 1.00 0.00 O ATOM 181 CB PRO A 12 1.820 -6.929 -5.723 1.00 0.00 C ATOM 182 CG PRO A 12 2.619 -6.847 -4.469 1.00 0.00 C ATOM 183 CD PRO A 12 1.666 -6.402 -3.392 1.00 0.00 C ATOM 0 HA PRO A 12 -0.378 -6.979 -5.896 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.247 -7.652 -6.418 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.792 -5.969 -6.239 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.059 -7.814 -4.224 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.442 -6.140 -4.577 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.899 -6.866 -2.433 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.705 -5.323 -3.242 1.00 0.00 H new ATOM 191 N TYR A 13 -0.284 -9.426 -4.246 1.00 0.00 N ATOM 192 CA TYR A 13 -0.485 -10.867 -4.142 1.00 0.00 C ATOM 193 C TYR A 13 -1.549 -11.178 -3.098 1.00 0.00 C ATOM 194 O TYR A 13 -1.564 -12.259 -2.509 1.00 0.00 O ATOM 195 CB TYR A 13 0.828 -11.563 -3.776 1.00 0.00 C ATOM 196 CG TYR A 13 1.965 -11.249 -4.721 1.00 0.00 C ATOM 197 CD1 TYR A 13 2.046 -11.857 -5.968 1.00 0.00 C ATOM 198 CD2 TYR A 13 2.959 -10.343 -4.367 1.00 0.00 C ATOM 199 CE1 TYR A 13 3.084 -11.572 -6.835 1.00 0.00 C ATOM 200 CE2 TYR A 13 3.999 -10.053 -5.229 1.00 0.00 C ATOM 201 CZ TYR A 13 4.058 -10.670 -6.461 1.00 0.00 C ATOM 202 OH TYR A 13 5.092 -10.384 -7.322 1.00 0.00 O ATOM 0 H TYR A 13 -0.620 -8.897 -3.441 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.822 -11.240 -5.109 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.115 -11.270 -2.766 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.666 -12.641 -3.762 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.285 -12.564 -6.265 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.917 -9.858 -3.403 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.132 -12.053 -7.801 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.762 -9.346 -4.939 1.00 0.00 H new ATOM 0 HH TYR A 13 5.691 -9.729 -6.907 1.00 0.00 H new ATOM 212 N TYR A 14 -2.438 -10.216 -2.873 1.00 0.00 N ATOM 213 CA TYR A 14 -3.510 -10.372 -1.898 1.00 0.00 C ATOM 214 C TYR A 14 -4.785 -9.697 -2.387 1.00 0.00 C ATOM 215 O TYR A 14 -5.861 -10.294 -2.381 1.00 0.00 O ATOM 216 CB TYR A 14 -3.093 -9.770 -0.555 1.00 0.00 C ATOM 217 CG TYR A 14 -2.679 -10.797 0.472 1.00 0.00 C ATOM 218 CD1 TYR A 14 -3.617 -11.382 1.313 1.00 0.00 C ATOM 219 CD2 TYR A 14 -1.351 -11.179 0.602 1.00 0.00 C ATOM 220 CE1 TYR A 14 -3.241 -12.318 2.257 1.00 0.00 C ATOM 221 CE2 TYR A 14 -0.967 -12.116 1.542 1.00 0.00 C ATOM 222 CZ TYR A 14 -1.916 -12.683 2.367 1.00 0.00 C ATOM 223 OH TYR A 14 -1.538 -13.616 3.305 1.00 0.00 O ATOM 0 H TYR A 14 -2.436 -9.317 -3.355 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.703 -11.437 -1.772 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.266 -9.079 -0.718 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.922 -9.185 -0.157 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.656 -11.101 1.228 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.606 -10.737 -0.042 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.982 -12.762 2.906 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.070 -12.403 1.630 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.570 -13.761 3.251 1.00 0.00 H new ATOM 233 N LEU A 15 -4.655 -8.443 -2.804 1.00 0.00 N ATOM 234 CA LEU A 15 -5.792 -7.675 -3.292 1.00 0.00 C ATOM 235 C LEU A 15 -5.487 -7.046 -4.647 1.00 0.00 C ATOM 236 O LEU A 15 -4.494 -7.384 -5.290 1.00 0.00 O ATOM 237 CB LEU A 15 -6.157 -6.586 -2.282 1.00 0.00 C ATOM 238 CG LEU A 15 -5.546 -6.768 -0.892 1.00 0.00 C ATOM 239 CD1 LEU A 15 -4.027 -6.737 -0.968 1.00 0.00 C ATOM 240 CD2 LEU A 15 -6.056 -5.697 0.059 1.00 0.00 C ATOM 0 H LEU A 15 -3.770 -7.936 -2.813 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.636 -8.354 -3.413 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.840 -5.621 -2.679 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.242 -6.550 -2.184 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.850 -7.741 -0.507 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.610 -6.868 0.031 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.679 -7.542 -1.615 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.702 -5.779 -1.374 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.611 -5.842 1.043 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.783 -4.713 -0.321 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.141 -5.767 0.138 1.00 0.00 H new ATOM 252 N ASP A 16 -6.348 -6.130 -5.074 1.00 0.00 N ATOM 253 CA ASP A 16 -6.172 -5.451 -6.352 1.00 0.00 C ATOM 254 C ASP A 16 -6.716 -4.028 -6.287 1.00 0.00 C ATOM 255 O ASP A 16 -7.672 -3.752 -5.562 1.00 0.00 O ATOM 256 CB ASP A 16 -6.871 -6.229 -7.469 1.00 0.00 C ATOM 257 CG ASP A 16 -6.702 -7.728 -7.322 1.00 0.00 C ATOM 258 OD1 ASP A 16 -5.575 -8.222 -7.535 1.00 0.00 O ATOM 259 OD2 ASP A 16 -7.697 -8.409 -6.995 1.00 0.00 O ATOM 0 H ASP A 16 -7.176 -5.840 -4.553 1.00 0.00 H new ATOM 0 HA ASP A 16 -5.105 -5.404 -6.568 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -7.933 -5.984 -7.469 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.471 -5.914 -8.433 1.00 0.00 H new ATOM 264 N CYS A 17 -6.100 -3.127 -7.045 1.00 0.00 N ATOM 265 CA CYS A 17 -6.520 -1.736 -7.070 1.00 0.00 C ATOM 266 C CYS A 17 -7.579 -1.506 -8.141 1.00 0.00 C ATOM 267 O CYS A 17 -7.788 -2.351 -9.013 1.00 0.00 O ATOM 268 CB CYS A 17 -5.314 -0.837 -7.320 1.00 0.00 C ATOM 269 SG CYS A 17 -4.020 -0.963 -6.048 1.00 0.00 S ATOM 0 H CYS A 17 -5.307 -3.339 -7.650 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.958 -1.489 -6.103 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.882 -1.087 -8.289 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.651 0.198 -7.379 1.00 0.00 H new ATOM 274 N CYS A 18 -8.250 -0.362 -8.069 1.00 0.00 N ATOM 275 CA CYS A 18 -9.292 -0.032 -9.031 1.00 0.00 C ATOM 276 C CYS A 18 -8.723 0.035 -10.443 1.00 0.00 C ATOM 277 O CYS A 18 -8.640 -0.978 -11.138 1.00 0.00 O ATOM 278 CB CYS A 18 -9.949 1.301 -8.674 1.00 0.00 C ATOM 279 SG CYS A 18 -9.922 1.701 -6.898 1.00 0.00 S ATOM 0 H CYS A 18 -8.091 0.350 -7.356 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.045 -0.819 -8.994 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.446 2.098 -9.221 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.984 1.285 -9.015 1.00 0.00 H new ATOM 284 N GLU A 19 -8.334 1.233 -10.862 1.00 0.00 N ATOM 285 CA GLU A 19 -7.772 1.433 -12.193 1.00 0.00 C ATOM 286 C GLU A 19 -7.658 2.918 -12.515 1.00 0.00 C ATOM 287 O GLU A 19 -8.468 3.728 -12.065 1.00 0.00 O ATOM 288 CB GLU A 19 -8.640 0.736 -13.244 1.00 0.00 C ATOM 289 CG GLU A 19 -7.865 -0.227 -14.129 1.00 0.00 C ATOM 290 CD GLU A 19 -8.504 -1.600 -14.194 1.00 0.00 C ATOM 291 OE1 GLU A 19 -9.748 -1.681 -14.115 1.00 0.00 O ATOM 292 OE2 GLU A 19 -7.761 -2.595 -14.325 1.00 0.00 O ATOM 0 H GLU A 19 -8.397 2.081 -10.299 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.773 0.998 -12.210 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.439 0.192 -12.741 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.114 1.491 -13.871 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.796 0.186 -15.135 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.847 -0.322 -13.752 1.00 0.00 H new ATOM 299 N PRO A 20 -6.640 3.295 -13.304 1.00 0.00 N ATOM 300 CA PRO A 20 -5.667 2.354 -13.850 1.00 0.00 C ATOM 301 C PRO A 20 -4.504 2.097 -12.894 1.00 0.00 C ATOM 302 O PRO A 20 -3.345 2.066 -13.307 1.00 0.00 O ATOM 303 CB PRO A 20 -5.181 3.079 -15.100 1.00 0.00 C ATOM 304 CG PRO A 20 -5.252 4.528 -14.746 1.00 0.00 C ATOM 305 CD PRO A 20 -6.361 4.677 -13.729 1.00 0.00 C ATOM 0 HA PRO A 20 -6.095 1.369 -14.036 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.164 2.784 -15.360 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.809 2.850 -15.961 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.303 4.872 -14.336 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.455 5.132 -15.630 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.052 5.299 -12.889 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.243 5.147 -14.165 1.00 0.00 H new ATOM 313 N LEU A 21 -4.822 1.919 -11.615 1.00 0.00 N ATOM 314 CA LEU A 21 -3.803 1.670 -10.602 1.00 0.00 C ATOM 315 C LEU A 21 -3.509 0.179 -10.475 1.00 0.00 C ATOM 316 O LEU A 21 -4.241 -0.657 -11.004 1.00 0.00 O ATOM 317 CB LEU A 21 -4.247 2.232 -9.252 1.00 0.00 C ATOM 318 CG LEU A 21 -4.732 3.682 -9.283 1.00 0.00 C ATOM 319 CD1 LEU A 21 -5.526 4.006 -8.027 1.00 0.00 C ATOM 320 CD2 LEU A 21 -3.555 4.635 -9.432 1.00 0.00 C ATOM 0 H LEU A 21 -5.777 1.943 -11.256 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.889 2.174 -10.914 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.048 1.605 -8.860 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.414 2.158 -8.553 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.387 3.807 -10.145 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.863 5.042 -8.067 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.391 3.345 -7.963 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.894 3.863 -7.150 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.919 5.662 -9.452 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.875 4.508 -8.590 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.027 4.419 -10.361 1.00 0.00 H new ATOM 332 N GLU A 22 -2.430 -0.147 -9.768 1.00 0.00 N ATOM 333 CA GLU A 22 -2.036 -1.536 -9.570 1.00 0.00 C ATOM 334 C GLU A 22 -1.750 -1.818 -8.098 1.00 0.00 C ATOM 335 O GLU A 22 -0.870 -1.203 -7.496 1.00 0.00 O ATOM 336 CB GLU A 22 -0.803 -1.866 -10.414 1.00 0.00 C ATOM 337 CG GLU A 22 -0.731 -3.322 -10.843 1.00 0.00 C ATOM 338 CD GLU A 22 -1.549 -3.604 -12.087 1.00 0.00 C ATOM 339 OE1 GLU A 22 -1.833 -2.649 -12.840 1.00 0.00 O ATOM 340 OE2 GLU A 22 -1.904 -4.780 -12.310 1.00 0.00 O ATOM 0 H GLU A 22 -1.814 0.533 -9.323 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.864 -2.169 -9.888 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.801 -1.234 -11.302 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.093 -1.619 -9.845 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.309 -3.592 -11.028 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.085 -3.955 -10.029 1.00 0.00 H new ATOM 347 N CYS A 23 -2.503 -2.750 -7.526 1.00 0.00 N ATOM 348 CA CYS A 23 -2.339 -3.118 -6.124 1.00 0.00 C ATOM 349 C CYS A 23 -1.009 -3.830 -5.897 1.00 0.00 C ATOM 350 O CYS A 23 -0.968 -5.048 -5.724 1.00 0.00 O ATOM 351 CB CYS A 23 -3.497 -4.016 -5.683 1.00 0.00 C ATOM 352 SG CYS A 23 -3.204 -4.897 -4.117 1.00 0.00 S ATOM 0 H CYS A 23 -3.236 -3.266 -8.013 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.342 -2.206 -5.527 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.396 -3.407 -5.582 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.694 -4.747 -6.467 1.00 0.00 H new ATOM 357 N LYS A 24 0.079 -3.063 -5.900 1.00 0.00 N ATOM 358 CA LYS A 24 1.410 -3.628 -5.695 1.00 0.00 C ATOM 359 C LYS A 24 2.349 -2.612 -5.047 1.00 0.00 C ATOM 360 O LYS A 24 1.916 -1.562 -4.574 1.00 0.00 O ATOM 361 CB LYS A 24 1.995 -4.104 -7.025 1.00 0.00 C ATOM 362 CG LYS A 24 1.634 -3.213 -8.203 1.00 0.00 C ATOM 363 CD LYS A 24 2.748 -2.228 -8.517 1.00 0.00 C ATOM 364 CE LYS A 24 4.118 -2.851 -8.305 1.00 0.00 C ATOM 365 NZ LYS A 24 5.216 -1.881 -8.570 1.00 0.00 N ATOM 0 H LYS A 24 0.065 -2.053 -6.041 1.00 0.00 H new ATOM 0 HA LYS A 24 1.311 -4.479 -5.021 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.080 -4.154 -6.938 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.644 -5.116 -7.225 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.434 -3.830 -9.079 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.717 -2.668 -7.981 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.656 -1.890 -9.549 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.646 -1.347 -7.883 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.196 -3.217 -7.281 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.230 -3.714 -8.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.132 -2.370 -8.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 5.098 -1.474 -9.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.186 -1.120 -7.862 1.00 0.00 H new ATOM 379 N LYS A 25 3.639 -2.937 -5.037 1.00 0.00 N ATOM 380 CA LYS A 25 4.652 -2.063 -4.455 1.00 0.00 C ATOM 381 C LYS A 25 4.601 -0.673 -5.075 1.00 0.00 C ATOM 382 O LYS A 25 4.683 -0.519 -6.294 1.00 0.00 O ATOM 383 CB LYS A 25 6.043 -2.668 -4.651 1.00 0.00 C ATOM 384 CG LYS A 25 7.100 -2.079 -3.730 1.00 0.00 C ATOM 385 CD LYS A 25 8.488 -2.592 -4.077 1.00 0.00 C ATOM 386 CE LYS A 25 9.441 -2.458 -2.900 1.00 0.00 C ATOM 387 NZ LYS A 25 10.677 -3.265 -3.091 1.00 0.00 N ATOM 0 H LYS A 25 4.008 -3.804 -5.428 1.00 0.00 H new ATOM 0 HA LYS A 25 4.445 -1.970 -3.389 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.988 -3.744 -4.486 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.352 -2.520 -5.686 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.084 -0.992 -3.804 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.865 -2.332 -2.696 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.426 -3.637 -4.379 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.880 -2.037 -4.929 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.709 -1.410 -2.768 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.937 -2.776 -1.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 11.389 -2.982 -2.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.455 -4.274 -2.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.053 -3.104 -4.047 1.00 0.00 H new ATOM 401 N VAL A 26 4.472 0.337 -4.224 1.00 0.00 N ATOM 402 CA VAL A 26 4.418 1.717 -4.676 1.00 0.00 C ATOM 403 C VAL A 26 5.816 2.311 -4.742 1.00 0.00 C ATOM 404 O VAL A 26 6.069 3.255 -5.490 1.00 0.00 O ATOM 405 CB VAL A 26 3.563 2.577 -3.731 1.00 0.00 C ATOM 406 CG1 VAL A 26 2.651 3.501 -4.521 1.00 0.00 C ATOM 407 CG2 VAL A 26 2.758 1.697 -2.789 1.00 0.00 C ATOM 0 H VAL A 26 4.403 0.223 -3.213 1.00 0.00 H new ATOM 0 HA VAL A 26 3.967 1.717 -5.669 1.00 0.00 H new ATOM 0 HB VAL A 26 4.231 3.195 -3.131 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.055 4.100 -3.832 1.00 0.00 H new ATOM 0 HG12 VAL A 26 3.254 4.159 -5.147 1.00 0.00 H new ATOM 0 HG13 VAL A 26 1.989 2.907 -5.151 1.00 0.00 H new ATOM 0 HG21 VAL A 26 2.159 2.324 -2.128 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.100 1.049 -3.369 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.436 1.086 -2.193 1.00 0.00 H new ATOM 417 N ASN A 27 6.720 1.755 -3.944 1.00 0.00 N ATOM 418 CA ASN A 27 8.092 2.232 -3.897 1.00 0.00 C ATOM 419 C ASN A 27 9.079 1.075 -3.787 1.00 0.00 C ATOM 420 O ASN A 27 9.062 0.149 -4.598 1.00 0.00 O ATOM 421 CB ASN A 27 8.271 3.178 -2.716 1.00 0.00 C ATOM 422 CG ASN A 27 7.042 3.237 -1.832 1.00 0.00 C ATOM 423 OD1 ASN A 27 7.061 2.778 -0.689 1.00 0.00 O ATOM 424 ND2 ASN A 27 5.962 3.805 -2.357 1.00 0.00 N ATOM 0 H ASN A 27 6.524 0.972 -3.320 1.00 0.00 H new ATOM 0 HA ASN A 27 8.296 2.764 -4.826 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.127 2.856 -2.123 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.497 4.178 -3.086 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.105 3.874 -1.809 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.990 4.172 -3.308 1.00 0.00 H new ATOM 431 N TRP A 28 9.942 1.143 -2.779 1.00 0.00 N ATOM 432 CA TRP A 28 10.945 0.112 -2.558 1.00 0.00 C ATOM 433 C TRP A 28 10.670 -0.663 -1.272 1.00 0.00 C ATOM 434 O TRP A 28 11.324 -1.668 -0.993 1.00 0.00 O ATOM 435 CB TRP A 28 12.337 0.742 -2.483 1.00 0.00 C ATOM 436 CG TRP A 28 12.715 1.159 -1.095 1.00 0.00 C ATOM 437 CD1 TRP A 28 11.864 1.528 -0.094 1.00 0.00 C ATOM 438 CD2 TRP A 28 14.038 1.250 -0.552 1.00 0.00 C ATOM 439 NE1 TRP A 28 12.574 1.839 1.040 1.00 0.00 N ATOM 440 CE2 TRP A 28 13.910 1.678 0.784 1.00 0.00 C ATOM 441 CE3 TRP A 28 15.317 1.010 -1.063 1.00 0.00 C ATOM 442 CZ2 TRP A 28 15.013 1.870 1.613 1.00 0.00 C ATOM 443 CZ3 TRP A 28 16.411 1.201 -0.239 1.00 0.00 C ATOM 444 CH2 TRP A 28 16.253 1.628 1.085 1.00 0.00 C ATOM 0 H TRP A 28 9.965 1.905 -2.101 1.00 0.00 H new ATOM 0 HA TRP A 28 10.899 -0.583 -3.397 1.00 0.00 H new ATOM 0 HB2 TRP A 28 13.073 0.030 -2.856 1.00 0.00 H new ATOM 0 HB3 TRP A 28 12.373 1.611 -3.140 1.00 0.00 H new ATOM 0 HD1 TRP A 28 10.788 1.569 -0.181 1.00 0.00 H new ATOM 0 HE1 TRP A 28 12.172 2.141 1.928 1.00 0.00 H new ATOM 0 HE3 TRP A 28 15.448 0.681 -2.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 14.894 2.198 2.635 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 17.404 1.018 -0.623 1.00 0.00 H new ATOM 0 HH2 TRP A 28 17.127 1.769 1.703 1.00 0.00 H new ATOM 455 N TRP A 29 9.713 -0.185 -0.482 1.00 0.00 N ATOM 456 CA TRP A 29 9.379 -0.839 0.779 1.00 0.00 C ATOM 457 C TRP A 29 7.877 -0.804 1.052 1.00 0.00 C ATOM 458 O TRP A 29 7.319 -1.749 1.609 1.00 0.00 O ATOM 459 CB TRP A 29 10.132 -0.167 1.929 1.00 0.00 C ATOM 460 CG TRP A 29 9.284 0.782 2.719 1.00 0.00 C ATOM 461 CD1 TRP A 29 8.299 0.453 3.603 1.00 0.00 C ATOM 462 CD2 TRP A 29 9.346 2.212 2.697 1.00 0.00 C ATOM 463 NE1 TRP A 29 7.744 1.592 4.135 1.00 0.00 N ATOM 464 CE2 TRP A 29 8.368 2.685 3.595 1.00 0.00 C ATOM 465 CE3 TRP A 29 10.131 3.142 2.008 1.00 0.00 C ATOM 466 CZ2 TRP A 29 8.158 4.042 3.820 1.00 0.00 C ATOM 467 CZ3 TRP A 29 9.921 4.490 2.233 1.00 0.00 C ATOM 468 CH2 TRP A 29 8.941 4.928 3.133 1.00 0.00 C ATOM 0 H TRP A 29 9.159 0.646 -0.690 1.00 0.00 H new ATOM 0 HA TRP A 29 9.680 -1.884 0.703 1.00 0.00 H new ATOM 0 HB2 TRP A 29 10.523 -0.935 2.596 1.00 0.00 H new ATOM 0 HB3 TRP A 29 10.990 0.372 1.526 1.00 0.00 H new ATOM 0 HD1 TRP A 29 7.999 -0.555 3.849 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.990 1.619 4.821 1.00 0.00 H new ATOM 0 HE3 TRP A 29 10.888 2.813 1.312 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 7.403 4.384 4.513 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 10.522 5.217 1.707 1.00 0.00 H new ATOM 0 HH2 TRP A 29 8.801 5.988 3.288 1.00 0.00 H new ATOM 479 N ASP A 30 7.228 0.290 0.668 1.00 0.00 N ATOM 480 CA ASP A 30 5.794 0.442 0.885 1.00 0.00 C ATOM 481 C ASP A 30 4.997 -0.085 -0.303 1.00 0.00 C ATOM 482 O ASP A 30 5.272 0.259 -1.452 1.00 0.00 O ATOM 483 CB ASP A 30 5.445 1.909 1.133 1.00 0.00 C ATOM 484 CG ASP A 30 4.558 2.093 2.348 1.00 0.00 C ATOM 485 OD1 ASP A 30 4.602 1.232 3.251 1.00 0.00 O ATOM 486 OD2 ASP A 30 3.819 3.099 2.396 1.00 0.00 O ATOM 0 H ASP A 30 7.672 1.084 0.206 1.00 0.00 H new ATOM 0 HA ASP A 30 5.527 -0.144 1.765 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.363 2.481 1.267 1.00 0.00 H new ATOM 0 HB3 ASP A 30 4.942 2.314 0.255 1.00 0.00 H new ATOM 491 N HIS A 31 4.005 -0.918 -0.011 1.00 0.00 N ATOM 492 CA HIS A 31 3.158 -1.497 -1.044 1.00 0.00 C ATOM 493 C HIS A 31 1.755 -0.894 -0.995 1.00 0.00 C ATOM 494 O HIS A 31 1.048 -1.021 0.005 1.00 0.00 O ATOM 495 CB HIS A 31 3.083 -3.012 -0.870 1.00 0.00 C ATOM 496 CG HIS A 31 4.143 -3.752 -1.626 1.00 0.00 C ATOM 497 ND1 HIS A 31 4.047 -4.681 -2.608 1.00 0.00 N flip ATOM 498 CD2 HIS A 31 5.492 -3.570 -1.404 1.00 0.00 C flip ATOM 499 CE1 HIS A 31 5.327 -5.037 -2.956 1.00 0.00 C flip ATOM 500 NE2 HIS A 31 6.180 -4.353 -2.216 1.00 0.00 N flip ATOM 0 H HIS A 31 3.768 -1.208 0.938 1.00 0.00 H new ATOM 0 HA HIS A 31 3.596 -1.270 -2.016 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.168 -3.253 0.190 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.104 -3.360 -1.198 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.919 -2.893 -0.679 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.593 -5.760 -3.713 1.00 0.00 H new ATOM 0 HE2 HIS A 31 7.197 -4.418 -2.263 1.00 0.00 H new ATOM 509 N LYS A 32 1.362 -0.237 -2.082 1.00 0.00 N ATOM 510 CA LYS A 32 0.050 0.389 -2.172 1.00 0.00 C ATOM 511 C LYS A 32 -0.505 0.281 -3.585 1.00 0.00 C ATOM 512 O LYS A 32 -0.278 -0.707 -4.286 1.00 0.00 O ATOM 513 CB LYS A 32 0.135 1.864 -1.769 1.00 0.00 C ATOM 514 CG LYS A 32 0.862 2.102 -0.456 1.00 0.00 C ATOM 515 CD LYS A 32 0.774 3.559 -0.032 1.00 0.00 C ATOM 516 CE LYS A 32 1.945 3.955 0.852 1.00 0.00 C ATOM 517 NZ LYS A 32 2.724 5.082 0.269 1.00 0.00 N ATOM 0 H LYS A 32 1.938 -0.125 -2.916 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.619 -0.134 -1.489 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.642 2.418 -2.559 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.874 2.269 -1.693 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.432 1.469 0.320 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.908 1.814 -0.560 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.753 4.196 -0.917 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.160 3.727 0.504 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.576 4.240 1.837 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.600 3.095 0.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.514 5.322 0.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.098 4.802 -0.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.105 5.911 0.158 1.00 0.00 H new ATOM 531 N CYS A 33 -1.235 1.308 -3.993 1.00 0.00 N ATOM 532 CA CYS A 33 -1.834 1.352 -5.314 1.00 0.00 C ATOM 533 C CYS A 33 -1.039 2.268 -6.238 1.00 0.00 C ATOM 534 O CYS A 33 -0.825 3.441 -5.928 1.00 0.00 O ATOM 535 CB CYS A 33 -3.272 1.843 -5.198 1.00 0.00 C ATOM 536 SG CYS A 33 -4.469 0.543 -4.765 1.00 0.00 S ATOM 0 H CYS A 33 -1.427 2.129 -3.420 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.823 0.349 -5.741 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.316 2.629 -4.444 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.568 2.294 -6.145 1.00 0.00 H new ATOM 541 N ILE A 34 -0.599 1.729 -7.370 1.00 0.00 N ATOM 542 CA ILE A 34 0.176 2.499 -8.330 1.00 0.00 C ATOM 543 C ILE A 34 -0.525 2.559 -9.683 1.00 0.00 C ATOM 544 O ILE A 34 -1.741 2.737 -9.756 1.00 0.00 O ATOM 545 CB ILE A 34 1.579 1.897 -8.520 1.00 0.00 C ATOM 546 CG1 ILE A 34 1.549 0.389 -8.269 1.00 0.00 C ATOM 547 CG2 ILE A 34 2.579 2.575 -7.595 1.00 0.00 C ATOM 548 CD1 ILE A 34 1.424 0.020 -6.807 1.00 0.00 C ATOM 0 H ILE A 34 -0.767 0.761 -7.643 1.00 0.00 H new ATOM 0 HA ILE A 34 0.268 3.508 -7.929 1.00 0.00 H new ATOM 0 HB ILE A 34 1.894 2.069 -9.549 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.713 -0.045 -8.817 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.459 -0.056 -8.671 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.566 2.137 -7.743 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.618 3.641 -7.820 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.270 2.434 -6.559 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.409 -1.065 -6.706 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.273 0.424 -6.256 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.500 0.435 -6.405 1.00 0.00 H new ATOM 560 N GLY A 35 0.251 2.410 -10.751 1.00 0.00 N ATOM 561 CA GLY A 35 -0.310 2.448 -12.088 1.00 0.00 C ATOM 562 C GLY A 35 -0.073 1.162 -12.854 1.00 0.00 C ATOM 563 O GLY A 35 -1.025 0.667 -13.492 1.00 0.00 O ATOM 564 OXT GLY A 35 1.066 0.650 -12.818 1.00 0.00 O ATOM 0 H GLY A 35 1.260 2.263 -10.714 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.382 2.636 -12.024 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.128 3.281 -12.639 1.00 0.00 H new TER 568 GLY A 35