USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 301 hydrogens (0 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 Single : A 1 TYR N :NH3+ 178:sc= -0.0412 (180deg=-0.0526) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.00297 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -1.62! C(o=-1.6!,f=-2.8!) USER MOD Single : A 26 MET CE :methyl -130:sc= -2.03 (180deg=-8.09!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 0.634 10.688 3.474 1.00 0.00 N ATOM 2 CA TYR A 1 -0.737 11.267 3.374 1.00 0.00 C ATOM 3 C TYR A 1 -1.038 11.678 1.929 1.00 0.00 C ATOM 4 O TYR A 1 -2.025 12.330 1.653 1.00 0.00 O ATOM 5 CB TYR A 1 -0.712 12.496 4.284 1.00 0.00 C ATOM 6 CG TYR A 1 -2.124 12.979 4.516 1.00 0.00 C ATOM 7 CD1 TYR A 1 -3.084 12.109 5.046 1.00 0.00 C ATOM 8 CD2 TYR A 1 -2.473 14.298 4.200 1.00 0.00 C ATOM 9 CE1 TYR A 1 -4.393 12.557 5.259 1.00 0.00 C ATOM 10 CE2 TYR A 1 -3.782 14.746 4.413 1.00 0.00 C ATOM 11 CZ TYR A 1 -4.741 13.877 4.943 1.00 0.00 C ATOM 12 OH TYR A 1 -6.032 14.319 5.152 1.00 0.00 O ATOM 0 H1 TYR A 1 0.837 10.445 4.465 1.00 0.00 H new ATOM 0 H2 TYR A 1 0.692 9.830 2.888 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.330 11.384 3.139 1.00 0.00 H new ATOM 0 HA TYR A 1 -1.508 10.554 3.667 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -0.240 12.248 5.235 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.116 13.287 3.829 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.815 11.092 5.291 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.732 14.970 3.792 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -5.134 11.886 5.667 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -4.051 15.763 4.168 1.00 0.00 H new ATOM 0 HH TYR A 1 -6.104 15.258 4.881 1.00 0.00 H new ATOM 22 N GLY A 2 -0.196 11.302 1.005 1.00 0.00 N ATOM 23 CA GLY A 2 -0.438 11.678 -0.418 1.00 0.00 C ATOM 24 C GLY A 2 -0.687 10.417 -1.248 1.00 0.00 C ATOM 25 O GLY A 2 -1.646 10.330 -1.992 1.00 0.00 O ATOM 0 H GLY A 2 0.647 10.752 1.173 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.296 12.346 -0.487 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.421 12.221 -0.812 1.00 0.00 H new ATOM 29 N CYS A 3 0.169 9.440 -1.133 1.00 0.00 N ATOM 30 CA CYS A 3 -0.020 8.188 -1.920 1.00 0.00 C ATOM 31 C CYS A 3 -1.253 7.430 -1.427 1.00 0.00 C ATOM 32 O CYS A 3 -1.696 7.601 -0.309 1.00 0.00 O ATOM 33 CB CYS A 3 1.249 7.372 -1.673 1.00 0.00 C ATOM 34 SG CYS A 3 2.570 7.977 -2.753 1.00 0.00 S ATOM 0 H CYS A 3 0.991 9.454 -0.529 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.178 8.387 -2.980 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.551 7.455 -0.629 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.060 6.316 -1.867 1.00 0.00 H new ATOM 39 N LEU A 4 -1.810 6.592 -2.256 1.00 0.00 N ATOM 40 CA LEU A 4 -3.016 5.820 -1.842 1.00 0.00 C ATOM 41 C LEU A 4 -3.229 4.638 -2.785 1.00 0.00 C ATOM 42 O LEU A 4 -2.612 4.543 -3.829 1.00 0.00 O ATOM 43 CB LEU A 4 -4.177 6.813 -1.943 1.00 0.00 C ATOM 44 CG LEU A 4 -4.246 7.382 -3.363 1.00 0.00 C ATOM 45 CD1 LEU A 4 -5.645 7.155 -3.937 1.00 0.00 C ATOM 46 CD2 LEU A 4 -3.951 8.885 -3.331 1.00 0.00 C ATOM 0 H LEU A 4 -1.482 6.408 -3.204 1.00 0.00 H new ATOM 0 HA LEU A 4 -2.923 5.410 -0.837 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.115 6.317 -1.693 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.042 7.620 -1.223 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.508 6.879 -3.988 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.694 7.560 -4.948 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.858 6.086 -3.964 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.382 7.656 -3.309 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -4.001 9.287 -4.343 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.688 9.387 -2.704 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.954 9.052 -2.923 1.00 0.00 H new ATOM 58 N ASP A 5 -4.091 3.730 -2.425 1.00 0.00 N ATOM 59 CA ASP A 5 -4.338 2.551 -3.294 1.00 0.00 C ATOM 60 C ASP A 5 -5.525 2.817 -4.222 1.00 0.00 C ATOM 61 O ASP A 5 -6.163 3.849 -4.151 1.00 0.00 O ATOM 62 CB ASP A 5 -4.657 1.417 -2.322 1.00 0.00 C ATOM 63 CG ASP A 5 -6.056 1.624 -1.738 1.00 0.00 C ATOM 64 OD1 ASP A 5 -6.350 2.737 -1.336 1.00 0.00 O ATOM 65 OD2 ASP A 5 -6.811 0.666 -1.704 1.00 0.00 O ATOM 0 H ASP A 5 -4.636 3.755 -1.563 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.487 2.317 -3.934 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.604 0.457 -2.836 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.917 1.391 -1.522 1.00 0.00 H new ATOM 70 N ARG A 6 -5.827 1.893 -5.090 1.00 0.00 N ATOM 71 CA ARG A 6 -6.972 2.095 -6.020 1.00 0.00 C ATOM 72 C ARG A 6 -7.574 0.748 -6.432 1.00 0.00 C ATOM 73 O ARG A 6 -8.113 0.601 -7.512 1.00 0.00 O ATOM 74 CB ARG A 6 -6.397 2.833 -7.236 1.00 0.00 C ATOM 75 CG ARG A 6 -5.015 2.278 -7.604 1.00 0.00 C ATOM 76 CD ARG A 6 -5.184 1.031 -8.473 1.00 0.00 C ATOM 77 NE ARG A 6 -5.568 1.551 -9.815 1.00 0.00 N ATOM 78 CZ ARG A 6 -5.747 0.727 -10.813 1.00 0.00 C ATOM 79 NH1 ARG A 6 -5.579 -0.557 -10.643 1.00 0.00 N ATOM 80 NH2 ARG A 6 -6.095 1.188 -11.982 1.00 0.00 N ATOM 0 H ARG A 6 -5.331 1.008 -5.196 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.775 2.666 -5.553 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.074 2.729 -8.084 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.320 3.898 -7.018 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.439 3.032 -8.139 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.457 2.032 -6.700 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.260 0.455 -8.522 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -5.951 0.370 -8.071 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.692 2.554 -9.955 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.307 -0.919 -9.729 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.720 -1.198 -11.424 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -6.227 2.190 -12.116 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.235 0.546 -12.762 1.00 0.00 H new ATOM 94 N ILE A 7 -7.497 -0.235 -5.575 1.00 0.00 N ATOM 95 CA ILE A 7 -8.081 -1.569 -5.914 1.00 0.00 C ATOM 96 C ILE A 7 -8.890 -2.097 -4.726 1.00 0.00 C ATOM 97 O ILE A 7 -9.258 -1.349 -3.841 1.00 0.00 O ATOM 98 CB ILE A 7 -6.884 -2.475 -6.210 1.00 0.00 C ATOM 99 CG1 ILE A 7 -6.116 -2.754 -4.911 1.00 0.00 C ATOM 100 CG2 ILE A 7 -5.966 -1.782 -7.222 1.00 0.00 C ATOM 101 CD1 ILE A 7 -4.698 -3.233 -5.232 1.00 0.00 C ATOM 0 H ILE A 7 -7.057 -0.174 -4.657 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.760 -1.522 -6.766 1.00 0.00 H new ATOM 0 HB ILE A 7 -7.232 -3.421 -6.626 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -6.074 -1.851 -4.303 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -6.640 -3.509 -4.325 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -5.111 -2.423 -7.437 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -6.517 -1.592 -8.143 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.615 -0.837 -6.808 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.161 -3.428 -4.304 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -4.748 -4.148 -5.822 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.174 -2.464 -5.799 1.00 0.00 H new ATOM 113 N PHE A 8 -9.175 -3.372 -4.688 1.00 0.00 N ATOM 114 CA PHE A 8 -9.964 -3.914 -3.539 1.00 0.00 C ATOM 115 C PHE A 8 -9.515 -5.333 -3.175 1.00 0.00 C ATOM 116 O PHE A 8 -10.296 -6.263 -3.197 1.00 0.00 O ATOM 117 CB PHE A 8 -11.428 -3.915 -3.996 1.00 0.00 C ATOM 118 CG PHE A 8 -11.566 -4.409 -5.426 1.00 0.00 C ATOM 119 CD1 PHE A 8 -10.653 -5.328 -5.968 1.00 0.00 C ATOM 120 CD2 PHE A 8 -12.632 -3.947 -6.210 1.00 0.00 C ATOM 121 CE1 PHE A 8 -10.809 -5.778 -7.284 1.00 0.00 C ATOM 122 CE2 PHE A 8 -12.784 -4.397 -7.527 1.00 0.00 C ATOM 123 CZ PHE A 8 -11.873 -5.314 -8.063 1.00 0.00 C ATOM 0 H PHE A 8 -8.900 -4.056 -5.393 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.820 -3.306 -2.646 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -12.017 -4.549 -3.333 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.835 -2.907 -3.918 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -9.830 -5.688 -5.369 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -13.338 -3.242 -5.797 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -10.106 -6.485 -7.699 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -13.605 -4.036 -8.129 1.00 0.00 H new ATOM 0 HZ PHE A 8 -11.992 -5.663 -9.078 1.00 0.00 H new ATOM 133 N VAL A 9 -8.269 -5.506 -2.840 1.00 0.00 N ATOM 134 CA VAL A 9 -7.783 -6.866 -2.474 1.00 0.00 C ATOM 135 C VAL A 9 -6.452 -6.762 -1.723 1.00 0.00 C ATOM 136 O VAL A 9 -5.659 -7.683 -1.709 1.00 0.00 O ATOM 137 CB VAL A 9 -7.609 -7.590 -3.810 1.00 0.00 C ATOM 138 CG1 VAL A 9 -6.474 -6.940 -4.594 1.00 0.00 C ATOM 139 CG2 VAL A 9 -7.280 -9.064 -3.561 1.00 0.00 C ATOM 0 H VAL A 9 -7.566 -4.767 -2.803 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.470 -7.397 -1.816 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.535 -7.521 -4.381 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.348 -7.455 -5.547 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -6.711 -5.892 -4.776 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.550 -7.008 -4.020 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -7.157 -9.576 -4.516 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -6.356 -9.139 -2.988 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.092 -9.529 -3.002 1.00 0.00 H new ATOM 149 N CYS A 10 -6.205 -5.643 -1.095 1.00 0.00 N ATOM 150 CA CYS A 10 -4.930 -5.471 -0.339 1.00 0.00 C ATOM 151 C CYS A 10 -4.924 -6.372 0.899 1.00 0.00 C ATOM 152 O CYS A 10 -3.944 -7.027 1.194 1.00 0.00 O ATOM 153 CB CYS A 10 -4.906 -3.996 0.069 1.00 0.00 C ATOM 154 SG CYS A 10 -5.085 -2.961 -1.404 1.00 0.00 S ATOM 0 H CYS A 10 -6.833 -4.839 -1.073 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.057 -5.743 -0.933 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.712 -3.789 0.772 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.971 -3.764 0.579 1.00 0.00 H new ATOM 159 N THR A 11 -6.009 -6.414 1.623 1.00 0.00 N ATOM 160 CA THR A 11 -6.058 -7.279 2.837 1.00 0.00 C ATOM 161 C THR A 11 -5.567 -8.685 2.483 1.00 0.00 C ATOM 162 O THR A 11 -4.823 -9.302 3.221 1.00 0.00 O ATOM 163 CB THR A 11 -7.535 -7.284 3.263 1.00 0.00 C ATOM 164 OG1 THR A 11 -7.619 -7.520 4.660 1.00 0.00 O ATOM 165 CG2 THR A 11 -8.308 -8.376 2.514 1.00 0.00 C ATOM 0 H THR A 11 -6.861 -5.889 1.428 1.00 0.00 H new ATOM 0 HA THR A 11 -5.420 -6.920 3.644 1.00 0.00 H new ATOM 0 HB THR A 11 -7.975 -6.316 3.021 1.00 0.00 H new ATOM 0 HG1 THR A 11 -8.559 -7.522 4.935 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.351 -8.364 2.829 1.00 0.00 H new ATOM 0 HG22 THR A 11 -8.250 -8.192 1.441 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.872 -9.350 2.739 1.00 0.00 H new ATOM 173 N SER A 12 -5.969 -9.184 1.348 1.00 0.00 N ATOM 174 CA SER A 12 -5.521 -10.541 0.926 1.00 0.00 C ATOM 175 C SER A 12 -4.027 -10.511 0.600 1.00 0.00 C ATOM 176 O SER A 12 -3.342 -11.513 0.670 1.00 0.00 O ATOM 177 CB SER A 12 -6.334 -10.849 -0.329 1.00 0.00 C ATOM 178 OG SER A 12 -7.701 -10.544 -0.090 1.00 0.00 O ATOM 0 H SER A 12 -6.590 -8.710 0.692 1.00 0.00 H new ATOM 0 HA SER A 12 -5.669 -11.292 1.702 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.961 -10.265 -1.170 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.226 -11.900 -0.598 1.00 0.00 H new ATOM 0 HG SER A 12 -8.225 -10.739 -0.895 1.00 0.00 H new ATOM 184 N TRP A 13 -3.520 -9.364 0.242 1.00 0.00 N ATOM 185 CA TRP A 13 -2.073 -9.255 -0.094 1.00 0.00 C ATOM 186 C TRP A 13 -1.251 -8.980 1.171 1.00 0.00 C ATOM 187 O TRP A 13 -0.375 -9.739 1.534 1.00 0.00 O ATOM 188 CB TRP A 13 -1.982 -8.065 -1.052 1.00 0.00 C ATOM 189 CG TRP A 13 -2.679 -8.391 -2.332 1.00 0.00 C ATOM 190 CD1 TRP A 13 -3.222 -9.590 -2.641 1.00 0.00 C ATOM 191 CD2 TRP A 13 -2.922 -7.525 -3.480 1.00 0.00 C ATOM 192 NE1 TRP A 13 -3.785 -9.516 -3.903 1.00 0.00 N ATOM 193 CE2 TRP A 13 -3.624 -8.263 -4.461 1.00 0.00 C ATOM 194 CE3 TRP A 13 -2.605 -6.184 -3.763 1.00 0.00 C ATOM 195 CZ2 TRP A 13 -4.000 -7.692 -5.677 1.00 0.00 C ATOM 196 CZ3 TRP A 13 -2.983 -5.605 -4.985 1.00 0.00 C ATOM 197 CH2 TRP A 13 -3.678 -6.358 -5.940 1.00 0.00 C ATOM 0 H TRP A 13 -4.048 -8.494 0.167 1.00 0.00 H new ATOM 0 HA TRP A 13 -1.683 -10.172 -0.535 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.433 -7.184 -0.596 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -0.937 -7.823 -1.248 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.217 -10.464 -2.006 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -4.260 -10.292 -4.364 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -2.067 -5.595 -3.035 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -4.536 -8.277 -6.410 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.737 -4.574 -5.190 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -3.965 -5.908 -6.879 1.00 0.00 H new ATOM 208 N ALA A 14 -1.525 -7.892 1.834 1.00 0.00 N ATOM 209 CA ALA A 14 -0.758 -7.548 3.067 1.00 0.00 C ATOM 210 C ALA A 14 -0.617 -8.771 3.982 1.00 0.00 C ATOM 211 O ALA A 14 0.324 -8.878 4.743 1.00 0.00 O ATOM 212 CB ALA A 14 -1.580 -6.455 3.750 1.00 0.00 C ATOM 0 H ALA A 14 -2.250 -7.222 1.575 1.00 0.00 H new ATOM 0 HA ALA A 14 0.255 -7.218 2.838 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.082 -6.146 4.669 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.673 -5.599 3.082 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.572 -6.840 3.987 1.00 0.00 H new ATOM 218 N ARG A 15 -1.540 -9.693 3.921 1.00 0.00 N ATOM 219 CA ARG A 15 -1.443 -10.899 4.798 1.00 0.00 C ATOM 220 C ARG A 15 -0.851 -12.079 4.022 1.00 0.00 C ATOM 221 O ARG A 15 -0.473 -13.083 4.592 1.00 0.00 O ATOM 222 CB ARG A 15 -2.880 -11.201 5.223 1.00 0.00 C ATOM 223 CG ARG A 15 -3.192 -10.467 6.530 1.00 0.00 C ATOM 224 CD ARG A 15 -2.390 -11.097 7.671 1.00 0.00 C ATOM 225 NE ARG A 15 -2.945 -12.472 7.814 1.00 0.00 N ATOM 226 CZ ARG A 15 -4.097 -12.656 8.401 1.00 0.00 C ATOM 227 NH1 ARG A 15 -4.764 -11.637 8.874 1.00 0.00 N ATOM 228 NH2 ARG A 15 -4.583 -13.862 8.520 1.00 0.00 N ATOM 0 H ARG A 15 -2.353 -9.665 3.306 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.792 -10.730 5.656 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.574 -10.888 4.443 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.013 -12.275 5.356 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.942 -9.410 6.435 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.259 -10.524 6.746 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.325 -11.123 7.439 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.501 -10.528 8.594 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.424 -13.271 7.453 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.385 -10.694 8.785 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.663 -11.784 9.332 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.063 -14.660 8.155 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.483 -14.006 8.978 1.00 0.00 H new ATOM 242 N LYS A 16 -0.766 -11.966 2.726 1.00 0.00 N ATOM 243 CA LYS A 16 -0.196 -13.080 1.916 1.00 0.00 C ATOM 244 C LYS A 16 1.287 -12.813 1.631 1.00 0.00 C ATOM 245 O LYS A 16 1.875 -13.400 0.746 1.00 0.00 O ATOM 246 CB LYS A 16 -1.011 -13.072 0.620 1.00 0.00 C ATOM 247 CG LYS A 16 -0.554 -14.212 -0.290 1.00 0.00 C ATOM 248 CD LYS A 16 -1.517 -14.335 -1.472 1.00 0.00 C ATOM 249 CE LYS A 16 -1.498 -15.770 -2.001 1.00 0.00 C ATOM 250 NZ LYS A 16 -1.672 -15.635 -3.473 1.00 0.00 N ATOM 0 H LYS A 16 -1.066 -11.151 2.192 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.250 -14.043 2.424 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.072 -13.179 0.847 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.889 -12.117 0.110 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.458 -14.022 -0.649 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.524 -15.148 0.268 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.526 -14.064 -1.162 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.230 -13.641 -2.262 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.560 -16.269 -1.758 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.299 -16.364 -1.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.670 -16.578 -3.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.576 -15.162 -3.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.892 -15.070 -3.864 1.00 0.00 H new ATOM 264 N GLY A 17 1.891 -11.928 2.376 1.00 0.00 N ATOM 265 CA GLY A 17 3.332 -11.620 2.143 1.00 0.00 C ATOM 266 C GLY A 17 3.469 -10.849 0.830 1.00 0.00 C ATOM 267 O GLY A 17 4.545 -10.714 0.284 1.00 0.00 O ATOM 0 H GLY A 17 1.451 -11.406 3.134 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.730 -11.031 2.969 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.912 -12.542 2.101 1.00 0.00 H new ATOM 271 N PHE A 18 2.380 -10.344 0.319 1.00 0.00 N ATOM 272 CA PHE A 18 2.431 -9.583 -0.962 1.00 0.00 C ATOM 273 C PHE A 18 3.366 -8.377 -0.839 1.00 0.00 C ATOM 274 O PHE A 18 4.062 -8.034 -1.767 1.00 0.00 O ATOM 275 CB PHE A 18 0.997 -9.115 -1.196 1.00 0.00 C ATOM 276 CG PHE A 18 0.512 -9.593 -2.544 1.00 0.00 C ATOM 277 CD1 PHE A 18 -0.100 -10.846 -2.661 1.00 0.00 C ATOM 278 CD2 PHE A 18 0.666 -8.780 -3.673 1.00 0.00 C ATOM 279 CE1 PHE A 18 -0.557 -11.287 -3.910 1.00 0.00 C ATOM 280 CE2 PHE A 18 0.208 -9.221 -4.921 1.00 0.00 C ATOM 281 CZ PHE A 18 -0.403 -10.474 -5.040 1.00 0.00 C ATOM 0 H PHE A 18 1.453 -10.426 0.735 1.00 0.00 H new ATOM 0 HA PHE A 18 2.810 -10.192 -1.783 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.347 -9.499 -0.409 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.948 -8.027 -1.147 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -0.220 -11.472 -1.789 1.00 0.00 H new ATOM 0 HD2 PHE A 18 1.138 -7.813 -3.582 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.028 -12.254 -4.001 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.327 -8.593 -5.792 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.756 -10.814 -6.003 1.00 0.00 H new ATOM 291 N CYS A 19 3.383 -7.722 0.290 1.00 0.00 N ATOM 292 CA CYS A 19 4.275 -6.533 0.444 1.00 0.00 C ATOM 293 C CYS A 19 5.726 -6.965 0.677 1.00 0.00 C ATOM 294 O CYS A 19 6.588 -6.151 0.946 1.00 0.00 O ATOM 295 CB CYS A 19 3.736 -5.785 1.660 1.00 0.00 C ATOM 296 SG CYS A 19 2.538 -4.545 1.112 1.00 0.00 S ATOM 0 H CYS A 19 2.822 -7.955 1.109 1.00 0.00 H new ATOM 0 HA CYS A 19 4.278 -5.911 -0.451 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.264 -6.483 2.352 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.553 -5.305 2.199 1.00 0.00 H new ATOM 301 N ASP A 20 6.012 -8.234 0.572 1.00 0.00 N ATOM 302 CA ASP A 20 7.415 -8.697 0.784 1.00 0.00 C ATOM 303 C ASP A 20 7.943 -9.372 -0.484 1.00 0.00 C ATOM 304 O ASP A 20 9.075 -9.174 -0.878 1.00 0.00 O ATOM 305 CB ASP A 20 7.338 -9.702 1.932 1.00 0.00 C ATOM 306 CG ASP A 20 8.330 -9.304 3.026 1.00 0.00 C ATOM 307 OD1 ASP A 20 9.508 -9.571 2.855 1.00 0.00 O ATOM 308 OD2 ASP A 20 7.894 -8.739 4.015 1.00 0.00 O ATOM 0 H ASP A 20 5.339 -8.968 0.350 1.00 0.00 H new ATOM 0 HA ASP A 20 8.090 -7.872 1.013 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.326 -9.731 2.337 1.00 0.00 H new ATOM 0 HB3 ASP A 20 7.565 -10.704 1.568 1.00 0.00 H new ATOM 313 N VAL A 21 7.129 -10.163 -1.125 1.00 0.00 N ATOM 314 CA VAL A 21 7.583 -10.849 -2.374 1.00 0.00 C ATOM 315 C VAL A 21 6.928 -10.184 -3.583 1.00 0.00 C ATOM 316 O VAL A 21 7.581 -9.828 -4.543 1.00 0.00 O ATOM 317 CB VAL A 21 7.132 -12.321 -2.279 1.00 0.00 C ATOM 318 CG1 VAL A 21 8.357 -13.228 -2.393 1.00 0.00 C ATOM 319 CG2 VAL A 21 6.422 -12.606 -0.947 1.00 0.00 C ATOM 0 H VAL A 21 6.170 -10.366 -0.842 1.00 0.00 H new ATOM 0 HA VAL A 21 8.665 -10.785 -2.485 1.00 0.00 H new ATOM 0 HB VAL A 21 6.431 -12.516 -3.090 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.045 -14.270 -2.327 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.849 -13.057 -3.351 1.00 0.00 H new ATOM 0 HG13 VAL A 21 9.052 -13.005 -1.583 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.118 -13.652 -0.913 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.102 -12.399 -0.121 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.542 -11.969 -0.860 1.00 0.00 H new ATOM 329 N ARG A 22 5.639 -10.012 -3.537 1.00 0.00 N ATOM 330 CA ARG A 22 4.929 -9.367 -4.672 1.00 0.00 C ATOM 331 C ARG A 22 4.958 -7.847 -4.503 1.00 0.00 C ATOM 332 O ARG A 22 4.413 -7.115 -5.301 1.00 0.00 O ATOM 333 CB ARG A 22 3.495 -9.900 -4.594 1.00 0.00 C ATOM 334 CG ARG A 22 3.527 -11.412 -4.340 1.00 0.00 C ATOM 335 CD ARG A 22 4.553 -12.064 -5.271 1.00 0.00 C ATOM 336 NE ARG A 22 4.249 -11.500 -6.619 1.00 0.00 N ATOM 337 CZ ARG A 22 5.206 -11.257 -7.480 1.00 0.00 C ATOM 338 NH1 ARG A 22 6.451 -11.541 -7.197 1.00 0.00 N ATOM 339 NH2 ARG A 22 4.911 -10.737 -8.640 1.00 0.00 N ATOM 0 H ARG A 22 5.044 -10.292 -2.758 1.00 0.00 H new ATOM 0 HA ARG A 22 5.387 -9.588 -5.636 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.951 -9.397 -3.794 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.965 -9.687 -5.522 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.785 -11.612 -3.300 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.540 -11.841 -4.511 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.572 -11.830 -4.964 1.00 0.00 H new ATOM 0 HD3 ARG A 22 4.460 -13.150 -5.265 1.00 0.00 H new ATOM 0 HE ARG A 22 3.282 -11.301 -6.874 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.687 -11.957 -6.296 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.186 -11.346 -7.877 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.941 -10.523 -8.871 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.651 -10.545 -9.316 1.00 0.00 H new ATOM 353 N GLN A 23 5.591 -7.372 -3.459 1.00 0.00 N ATOM 354 CA GLN A 23 5.657 -5.901 -3.214 1.00 0.00 C ATOM 355 C GLN A 23 5.838 -5.139 -4.532 1.00 0.00 C ATOM 356 O GLN A 23 5.449 -3.995 -4.655 1.00 0.00 O ATOM 357 CB GLN A 23 6.874 -5.713 -2.301 1.00 0.00 C ATOM 358 CG GLN A 23 8.161 -5.830 -3.120 1.00 0.00 C ATOM 359 CD GLN A 23 9.252 -6.494 -2.276 1.00 0.00 C ATOM 360 OE1 GLN A 23 9.677 -7.595 -2.568 1.00 0.00 O ATOM 361 NE2 GLN A 23 9.730 -5.867 -1.235 1.00 0.00 N ATOM 0 H GLN A 23 6.067 -7.945 -2.763 1.00 0.00 H new ATOM 0 HA GLN A 23 4.743 -5.516 -2.763 1.00 0.00 H new ATOM 0 HB2 GLN A 23 6.829 -4.738 -1.816 1.00 0.00 H new ATOM 0 HB3 GLN A 23 6.866 -6.463 -1.510 1.00 0.00 H new ATOM 0 HG2 GLN A 23 7.978 -6.416 -4.021 1.00 0.00 H new ATOM 0 HG3 GLN A 23 8.489 -4.842 -3.443 1.00 0.00 H new ATOM 0 HE21 GLN A 23 9.375 -4.943 -0.988 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.459 -6.301 -0.668 1.00 0.00 H new ATOM 370 N ARG A 24 6.426 -5.765 -5.511 1.00 0.00 N ATOM 371 CA ARG A 24 6.635 -5.082 -6.817 1.00 0.00 C ATOM 372 C ARG A 24 5.369 -4.342 -7.273 1.00 0.00 C ATOM 373 O ARG A 24 5.436 -3.212 -7.715 1.00 0.00 O ATOM 374 CB ARG A 24 6.980 -6.205 -7.794 1.00 0.00 C ATOM 375 CG ARG A 24 7.684 -5.617 -9.019 1.00 0.00 C ATOM 376 CD ARG A 24 9.191 -5.553 -8.762 1.00 0.00 C ATOM 377 NE ARG A 24 9.813 -5.760 -10.098 1.00 0.00 N ATOM 378 CZ ARG A 24 11.103 -5.930 -10.202 1.00 0.00 C ATOM 379 NH1 ARG A 24 11.855 -5.927 -9.133 1.00 0.00 N ATOM 380 NH2 ARG A 24 11.643 -6.107 -11.377 1.00 0.00 N ATOM 0 H ARG A 24 6.772 -6.723 -5.463 1.00 0.00 H new ATOM 0 HA ARG A 24 7.419 -4.327 -6.754 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.624 -6.939 -7.309 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.073 -6.728 -8.098 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.480 -6.230 -9.897 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.298 -4.620 -9.229 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.479 -4.592 -8.336 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.505 -6.322 -8.056 1.00 0.00 H new ATOM 0 HE ARG A 24 9.230 -5.769 -10.935 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.434 -5.792 -8.214 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.863 -6.060 -9.218 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.057 -6.112 -12.212 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.651 -6.240 -11.460 1.00 0.00 H new ATOM 394 N LEU A 25 4.215 -4.959 -7.190 1.00 0.00 N ATOM 395 CA LEU A 25 2.977 -4.253 -7.649 1.00 0.00 C ATOM 396 C LEU A 25 2.236 -3.584 -6.486 1.00 0.00 C ATOM 397 O LEU A 25 1.246 -2.914 -6.687 1.00 0.00 O ATOM 398 CB LEU A 25 2.087 -5.322 -8.312 1.00 0.00 C ATOM 399 CG LEU A 25 2.003 -6.605 -7.464 1.00 0.00 C ATOM 400 CD1 LEU A 25 1.832 -6.268 -5.983 1.00 0.00 C ATOM 401 CD2 LEU A 25 0.793 -7.426 -7.918 1.00 0.00 C ATOM 0 H LEU A 25 4.077 -5.904 -6.831 1.00 0.00 H new ATOM 0 HA LEU A 25 3.234 -3.454 -8.345 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.085 -4.919 -8.461 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.483 -5.564 -9.298 1.00 0.00 H new ATOM 0 HG LEU A 25 2.927 -7.169 -7.597 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.775 -7.190 -5.404 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.683 -5.678 -5.643 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.915 -5.695 -5.844 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.727 -8.336 -7.322 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.116 -6.839 -7.786 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.905 -7.688 -8.970 1.00 0.00 H new ATOM 413 N MET A 26 2.692 -3.755 -5.275 1.00 0.00 N ATOM 414 CA MET A 26 1.983 -3.128 -4.122 1.00 0.00 C ATOM 415 C MET A 26 2.454 -1.686 -3.922 1.00 0.00 C ATOM 416 O MET A 26 1.674 -0.802 -3.626 1.00 0.00 O ATOM 417 CB MET A 26 2.355 -3.990 -2.916 1.00 0.00 C ATOM 418 CG MET A 26 1.250 -5.018 -2.667 1.00 0.00 C ATOM 419 SD MET A 26 -0.219 -4.179 -2.025 1.00 0.00 S ATOM 420 CE MET A 26 -0.363 -5.122 -0.486 1.00 0.00 C ATOM 0 H MET A 26 3.521 -4.299 -5.034 1.00 0.00 H new ATOM 0 HA MET A 26 0.905 -3.084 -4.276 1.00 0.00 H new ATOM 0 HB2 MET A 26 3.304 -4.496 -3.095 1.00 0.00 H new ATOM 0 HB3 MET A 26 2.489 -3.363 -2.034 1.00 0.00 H new ATOM 0 HG2 MET A 26 1.009 -5.540 -3.593 1.00 0.00 H new ATOM 0 HG3 MET A 26 1.592 -5.771 -1.957 1.00 0.00 H new ATOM 0 HE1 MET A 26 -1.385 -5.485 -0.376 1.00 0.00 H new ATOM 0 HE2 MET A 26 0.322 -5.969 -0.513 1.00 0.00 H new ATOM 0 HE3 MET A 26 -0.113 -4.480 0.359 1.00 0.00 H new ATOM 430 N LYS A 27 3.722 -1.441 -4.083 1.00 0.00 N ATOM 431 CA LYS A 27 4.238 -0.057 -3.903 1.00 0.00 C ATOM 432 C LYS A 27 3.308 0.951 -4.590 1.00 0.00 C ATOM 433 O LYS A 27 3.088 2.040 -4.099 1.00 0.00 O ATOM 434 CB LYS A 27 5.615 -0.061 -4.572 1.00 0.00 C ATOM 435 CG LYS A 27 6.439 1.124 -4.061 1.00 0.00 C ATOM 436 CD LYS A 27 7.900 0.947 -4.477 1.00 0.00 C ATOM 437 CE LYS A 27 8.811 1.339 -3.310 1.00 0.00 C ATOM 438 NZ LYS A 27 10.014 0.470 -3.446 1.00 0.00 N ATOM 0 H LYS A 27 4.424 -2.138 -4.331 1.00 0.00 H new ATOM 0 HA LYS A 27 4.294 0.231 -2.853 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.132 -0.996 -4.357 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.504 0.000 -5.655 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.045 2.056 -4.466 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.364 1.191 -2.976 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.085 -0.088 -4.766 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.119 1.565 -5.348 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.080 2.394 -3.357 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.316 1.179 -2.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.684 0.682 -2.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.729 -0.529 -3.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.470 0.649 -4.364 1.00 0.00 H new ATOM 452 N ARG A 28 2.770 0.601 -5.726 1.00 0.00 N ATOM 453 CA ARG A 28 1.866 1.547 -6.446 1.00 0.00 C ATOM 454 C ARG A 28 0.388 1.181 -6.238 1.00 0.00 C ATOM 455 O ARG A 28 -0.439 2.033 -5.988 1.00 0.00 O ATOM 456 CB ARG A 28 2.247 1.409 -7.920 1.00 0.00 C ATOM 457 CG ARG A 28 3.750 1.651 -8.082 1.00 0.00 C ATOM 458 CD ARG A 28 4.026 2.274 -9.452 1.00 0.00 C ATOM 459 NE ARG A 28 5.161 1.484 -10.007 1.00 0.00 N ATOM 460 CZ ARG A 28 5.475 1.588 -11.270 1.00 0.00 C ATOM 461 NH1 ARG A 28 4.803 2.391 -12.051 1.00 0.00 N ATOM 462 NH2 ARG A 28 6.464 0.886 -11.752 1.00 0.00 N ATOM 0 H ARG A 28 2.916 -0.297 -6.187 1.00 0.00 H new ATOM 0 HA ARG A 28 1.980 2.567 -6.078 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.986 0.415 -8.283 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.686 2.125 -8.521 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.109 2.311 -7.292 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.293 0.711 -7.983 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.150 2.215 -10.097 1.00 0.00 H new ATOM 0 HD3 ARG A 28 4.285 3.329 -9.362 1.00 0.00 H new ATOM 0 HE ARG A 28 5.693 0.861 -9.399 1.00 0.00 H new ATOM 0 HH11 ARG A 28 4.030 2.940 -11.675 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.051 2.469 -13.037 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.989 0.259 -11.142 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.712 0.965 -12.738 1.00 0.00 H new ATOM 476 N LEU A 29 0.044 -0.074 -6.368 1.00 0.00 N ATOM 477 CA LEU A 29 -1.389 -0.474 -6.207 1.00 0.00 C ATOM 478 C LEU A 29 -1.904 -0.191 -4.792 1.00 0.00 C ATOM 479 O LEU A 29 -2.921 0.448 -4.618 1.00 0.00 O ATOM 480 CB LEU A 29 -1.424 -1.973 -6.498 1.00 0.00 C ATOM 481 CG LEU A 29 -1.282 -2.195 -8.004 1.00 0.00 C ATOM 482 CD1 LEU A 29 -1.088 -3.685 -8.291 1.00 0.00 C ATOM 483 CD2 LEU A 29 -2.550 -1.702 -8.706 1.00 0.00 C ATOM 0 H LEU A 29 0.688 -0.837 -6.578 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.032 0.095 -6.879 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.618 -2.478 -5.966 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.360 -2.403 -6.141 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.417 -1.643 -8.373 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.987 -3.838 -9.365 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.188 -4.038 -7.788 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -1.951 -4.241 -7.924 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.455 -1.858 -9.781 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -3.411 -2.257 -8.334 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.688 -0.640 -8.504 1.00 0.00 H new ATOM 495 N CYS A 30 -1.234 -0.668 -3.779 1.00 0.00 N ATOM 496 CA CYS A 30 -1.729 -0.417 -2.393 1.00 0.00 C ATOM 497 C CYS A 30 -0.574 -0.052 -1.456 1.00 0.00 C ATOM 498 O CYS A 30 -0.187 -0.835 -0.611 1.00 0.00 O ATOM 499 CB CYS A 30 -2.376 -1.729 -1.955 1.00 0.00 C ATOM 500 SG CYS A 30 -3.897 -1.369 -1.042 1.00 0.00 S ATOM 0 H CYS A 30 -0.375 -1.214 -3.847 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.429 0.418 -2.362 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.598 -2.347 -2.825 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.688 -2.296 -1.329 1.00 0.00 H new ATOM 505 N PRO A 31 -0.070 1.136 -1.639 1.00 0.00 N ATOM 506 CA PRO A 31 1.050 1.632 -0.802 1.00 0.00 C ATOM 507 C PRO A 31 0.549 2.040 0.588 1.00 0.00 C ATOM 508 O PRO A 31 1.284 1.999 1.551 1.00 0.00 O ATOM 509 CB PRO A 31 1.548 2.855 -1.562 1.00 0.00 C ATOM 510 CG PRO A 31 0.369 3.324 -2.357 1.00 0.00 C ATOM 511 CD PRO A 31 -0.488 2.118 -2.644 1.00 0.00 C ATOM 0 HA PRO A 31 1.823 0.880 -0.642 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.896 3.629 -0.879 1.00 0.00 H new ATOM 0 HB3 PRO A 31 2.386 2.602 -2.211 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.196 4.073 -1.801 1.00 0.00 H new ATOM 0 HG3 PRO A 31 0.694 3.794 -3.285 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -1.549 2.352 -2.555 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -0.327 1.746 -3.656 1.00 0.00 H new ATOM 519 N ARG A 32 -0.685 2.449 0.701 1.00 0.00 N ATOM 520 CA ARG A 32 -1.210 2.872 2.034 1.00 0.00 C ATOM 521 C ARG A 32 -1.027 1.755 3.065 1.00 0.00 C ATOM 522 O ARG A 32 -0.299 1.901 4.028 1.00 0.00 O ATOM 523 CB ARG A 32 -2.696 3.160 1.814 1.00 0.00 C ATOM 524 CG ARG A 32 -3.019 4.567 2.326 1.00 0.00 C ATOM 525 CD ARG A 32 -4.478 4.910 2.016 1.00 0.00 C ATOM 526 NE ARG A 32 -5.022 5.451 3.292 1.00 0.00 N ATOM 527 CZ ARG A 32 -6.052 6.255 3.284 1.00 0.00 C ATOM 528 NH1 ARG A 32 -6.621 6.589 2.157 1.00 0.00 N ATOM 529 NH2 ARG A 32 -6.516 6.726 4.409 1.00 0.00 N ATOM 0 H ARG A 32 -1.352 2.509 -0.068 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.681 3.744 2.418 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.941 3.081 0.755 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.303 2.421 2.338 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.843 4.622 3.400 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -2.357 5.295 1.857 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.550 5.644 1.213 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -5.031 4.028 1.693 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.588 5.192 4.178 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -6.262 6.222 1.276 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.425 7.217 2.158 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.075 6.466 5.291 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -7.320 7.354 4.406 1.00 0.00 H new ATOM 543 N SER A 33 -1.687 0.644 2.879 1.00 0.00 N ATOM 544 CA SER A 33 -1.559 -0.477 3.855 1.00 0.00 C ATOM 545 C SER A 33 -0.102 -0.645 4.304 1.00 0.00 C ATOM 546 O SER A 33 0.204 -0.590 5.477 1.00 0.00 O ATOM 547 CB SER A 33 -2.027 -1.723 3.101 1.00 0.00 C ATOM 548 OG SER A 33 -2.777 -2.548 3.982 1.00 0.00 O ATOM 0 H SER A 33 -2.310 0.464 2.092 1.00 0.00 H new ATOM 0 HA SER A 33 -2.147 -0.295 4.755 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.637 -1.437 2.244 1.00 0.00 H new ATOM 0 HB3 SER A 33 -1.169 -2.271 2.712 1.00 0.00 H new ATOM 0 HG SER A 33 -3.081 -3.347 3.503 1.00 0.00 H new ATOM 554 N CYS A 34 0.795 -0.867 3.382 1.00 0.00 N ATOM 555 CA CYS A 34 2.224 -1.058 3.762 1.00 0.00 C ATOM 556 C CYS A 34 2.968 0.282 3.805 1.00 0.00 C ATOM 557 O CYS A 34 4.168 0.329 3.990 1.00 0.00 O ATOM 558 CB CYS A 34 2.793 -1.966 2.677 1.00 0.00 C ATOM 559 SG CYS A 34 2.010 -3.593 2.809 1.00 0.00 S ATOM 0 H CYS A 34 0.600 -0.924 2.382 1.00 0.00 H new ATOM 0 HA CYS A 34 2.330 -1.489 4.757 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.610 -1.538 1.692 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.873 -2.057 2.789 1.00 0.00 H new ATOM 564 N ASP A 35 2.267 1.369 3.647 1.00 0.00 N ATOM 565 CA ASP A 35 2.931 2.703 3.689 1.00 0.00 C ATOM 566 C ASP A 35 4.227 2.694 2.873 1.00 0.00 C ATOM 567 O ASP A 35 5.278 3.063 3.359 1.00 0.00 O ATOM 568 CB ASP A 35 3.240 2.942 5.167 1.00 0.00 C ATOM 569 CG ASP A 35 3.473 4.436 5.403 1.00 0.00 C ATOM 570 OD1 ASP A 35 4.117 5.053 4.570 1.00 0.00 O ATOM 571 OD2 ASP A 35 3.005 4.937 6.413 1.00 0.00 O ATOM 0 H ASP A 35 1.259 1.392 3.490 1.00 0.00 H new ATOM 0 HA ASP A 35 2.299 3.483 3.264 1.00 0.00 H new ATOM 0 HB2 ASP A 35 2.413 2.590 5.784 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.122 2.374 5.462 1.00 0.00 H new ATOM 576 N PHE A 36 4.165 2.288 1.634 1.00 0.00 N ATOM 577 CA PHE A 36 5.401 2.274 0.802 1.00 0.00 C ATOM 578 C PHE A 36 5.704 3.688 0.297 1.00 0.00 C ATOM 579 O PHE A 36 6.643 3.905 -0.444 1.00 0.00 O ATOM 580 CB PHE A 36 5.095 1.341 -0.372 1.00 0.00 C ATOM 581 CG PHE A 36 5.129 -0.110 0.075 1.00 0.00 C ATOM 582 CD1 PHE A 36 6.008 -0.530 1.088 1.00 0.00 C ATOM 583 CD2 PHE A 36 4.275 -1.040 -0.532 1.00 0.00 C ATOM 584 CE1 PHE A 36 6.025 -1.872 1.488 1.00 0.00 C ATOM 585 CE2 PHE A 36 4.295 -2.380 -0.131 1.00 0.00 C ATOM 586 CZ PHE A 36 5.170 -2.796 0.878 1.00 0.00 C ATOM 0 H PHE A 36 3.318 1.968 1.165 1.00 0.00 H new ATOM 0 HA PHE A 36 6.271 1.936 1.365 1.00 0.00 H new ATOM 0 HB2 PHE A 36 4.114 1.577 -0.785 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.822 1.499 -1.168 1.00 0.00 H new ATOM 0 HD1 PHE A 36 6.670 0.182 1.558 1.00 0.00 H new ATOM 0 HD2 PHE A 36 3.599 -0.721 -1.312 1.00 0.00 H new ATOM 0 HE1 PHE A 36 6.699 -2.194 2.268 1.00 0.00 H new ATOM 0 HE2 PHE A 36 3.634 -3.094 -0.601 1.00 0.00 H new ATOM 0 HZ PHE A 36 5.185 -3.831 1.186 1.00 0.00 H new ATOM 596 N CYS A 37 4.918 4.652 0.691 1.00 0.00 N ATOM 597 CA CYS A 37 5.165 6.050 0.230 1.00 0.00 C ATOM 598 C CYS A 37 5.442 6.966 1.425 1.00 0.00 C ATOM 599 O CYS A 37 5.075 8.125 1.420 1.00 0.00 O ATOM 600 CB CYS A 37 3.877 6.470 -0.477 1.00 0.00 C ATOM 601 SG CYS A 37 4.236 7.825 -1.622 1.00 0.00 S ATOM 602 OXT CYS A 37 6.085 6.493 2.457 1.00 0.00 O ATOM 0 H CYS A 37 4.117 4.534 1.311 1.00 0.00 H new ATOM 0 HA CYS A 37 6.032 6.116 -0.427 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.454 5.624 -1.018 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.133 6.785 0.255 1.00 0.00 H new TER 608 CYS A 37