USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 279 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 5 THR OG1 : rot 180:sc= -0.0042 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 63:sc= 1.17 USER MOD Single : A 21 THR OG1 : rot -170:sc= -1.49 USER MOD Single : A 24 LYS NZ :NH3+ 166:sc= 0.627 (180deg=0.508) USER MOD Single : A 25 THR OG1 : rot -133:sc= 1.91 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.0803 USER MOD Single : A 30 HIS : no HE2:sc= -3.83 K(o=-3.8,f=-5.3!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.00414 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 12.060 7.646 1.352 1.00 0.00 N ATOM 43 CA CYS A 4 11.143 7.176 0.320 1.00 0.00 C ATOM 44 C CYS A 4 11.178 5.655 0.213 1.00 0.00 C ATOM 45 O CYS A 4 12.159 5.017 0.596 1.00 0.00 O ATOM 46 CB CYS A 4 11.497 7.802 -1.031 1.00 0.00 C ATOM 47 SG CYS A 4 11.007 9.550 -1.191 1.00 0.00 S ATOM 0 HA CYS A 4 10.134 7.480 0.600 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.573 7.722 -1.186 1.00 0.00 H new ATOM 0 HB3 CYS A 4 11.017 7.227 -1.823 1.00 0.00 H new ATOM 52 N THR A 5 10.100 5.079 -0.310 1.00 0.00 N ATOM 53 CA THR A 5 10.006 3.632 -0.467 1.00 0.00 C ATOM 54 C THR A 5 9.188 3.273 -1.704 1.00 0.00 C ATOM 55 O THR A 5 8.302 4.023 -2.113 1.00 0.00 O ATOM 56 CB THR A 5 9.378 3.004 0.778 1.00 0.00 C ATOM 57 OG1 THR A 5 10.136 3.315 1.933 1.00 0.00 O ATOM 58 CG2 THR A 5 9.264 1.496 0.696 1.00 0.00 C ATOM 0 H THR A 5 9.280 5.592 -0.632 1.00 0.00 H new ATOM 0 HA THR A 5 11.014 3.237 -0.594 1.00 0.00 H new ATOM 0 HB THR A 5 8.374 3.425 0.839 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.717 2.906 2.719 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.811 1.115 1.611 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.643 1.224 -0.157 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.257 1.062 0.575 1.00 0.00 H new ATOM 66 N THR A 6 9.492 2.122 -2.295 1.00 0.00 N ATOM 67 CA THR A 6 8.784 1.665 -3.486 1.00 0.00 C ATOM 68 C THR A 6 7.809 0.544 -3.144 1.00 0.00 C ATOM 69 O THR A 6 7.973 -0.152 -2.141 1.00 0.00 O ATOM 70 CB THR A 6 9.780 1.185 -4.543 1.00 0.00 C ATOM 71 OG1 THR A 6 10.504 0.060 -4.076 1.00 0.00 O ATOM 72 CG2 THR A 6 10.785 2.243 -4.943 1.00 0.00 C ATOM 0 H THR A 6 10.223 1.489 -1.969 1.00 0.00 H new ATOM 0 HA THR A 6 8.216 2.506 -3.885 1.00 0.00 H new ATOM 0 HB THR A 6 9.176 0.932 -5.415 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.134 -0.233 -4.767 1.00 0.00 H new ATOM 0 HG21 THR A 6 11.461 1.837 -5.695 1.00 0.00 H new ATOM 0 HG22 THR A 6 10.261 3.106 -5.354 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.358 2.550 -4.068 1.00 0.00 H new ATOM 80 N GLY A 7 6.792 0.374 -3.983 1.00 0.00 N ATOM 81 CA GLY A 7 5.805 -0.664 -3.753 1.00 0.00 C ATOM 82 C GLY A 7 4.412 -0.250 -4.191 1.00 0.00 C ATOM 83 O GLY A 7 4.168 0.926 -4.461 1.00 0.00 O ATOM 0 H GLY A 7 6.634 0.937 -4.819 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.098 -1.565 -4.291 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.789 -0.917 -2.693 1.00 0.00 H new ATOM 87 N PRO A 8 3.469 -1.204 -4.274 1.00 0.00 N ATOM 88 CA PRO A 8 2.090 -0.920 -4.688 1.00 0.00 C ATOM 89 C PRO A 8 1.432 0.155 -3.828 1.00 0.00 C ATOM 90 O PRO A 8 0.506 0.835 -4.270 1.00 0.00 O ATOM 91 CB PRO A 8 1.374 -2.262 -4.501 1.00 0.00 C ATOM 92 CG PRO A 8 2.454 -3.285 -4.562 1.00 0.00 C ATOM 93 CD PRO A 8 3.673 -2.632 -3.973 1.00 0.00 C ATOM 0 HA PRO A 8 2.047 -0.536 -5.707 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.848 -2.299 -3.547 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.631 -2.425 -5.281 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.179 -4.178 -4.000 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.637 -3.599 -5.590 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.747 -2.811 -2.900 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.590 -3.011 -4.423 1.00 0.00 H new ATOM 101 N CYS A 9 1.914 0.304 -2.598 1.00 0.00 N ATOM 102 CA CYS A 9 1.369 1.297 -1.679 1.00 0.00 C ATOM 103 C CYS A 9 2.179 2.589 -1.723 1.00 0.00 C ATOM 104 O CYS A 9 2.454 3.198 -0.689 1.00 0.00 O ATOM 105 CB CYS A 9 1.345 0.743 -0.254 1.00 0.00 C ATOM 106 SG CYS A 9 0.478 1.807 0.944 1.00 0.00 S ATOM 0 H CYS A 9 2.680 -0.250 -2.215 1.00 0.00 H new ATOM 0 HA CYS A 9 0.349 1.522 -1.992 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.868 -0.237 -0.265 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.371 0.595 0.084 1.00 0.00 H new ATOM 111 N CYS A 10 2.558 3.005 -2.928 1.00 0.00 N ATOM 112 CA CYS A 10 3.336 4.227 -3.109 1.00 0.00 C ATOM 113 C CYS A 10 3.667 4.446 -4.581 1.00 0.00 C ATOM 114 O CYS A 10 3.998 3.504 -5.300 1.00 0.00 O ATOM 115 CB CYS A 10 4.626 4.168 -2.287 1.00 0.00 C ATOM 116 SG CYS A 10 5.481 2.561 -2.353 1.00 0.00 S ATOM 0 H CYS A 10 2.339 2.513 -3.794 1.00 0.00 H new ATOM 0 HA CYS A 10 2.733 5.065 -2.760 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.305 4.943 -2.642 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.392 4.400 -1.248 1.00 0.00 H new ATOM 121 N ARG A 11 3.576 5.696 -5.023 1.00 0.00 N ATOM 122 CA ARG A 11 3.866 6.038 -6.410 1.00 0.00 C ATOM 123 C ARG A 11 5.371 6.022 -6.672 1.00 0.00 C ATOM 124 O ARG A 11 5.903 5.056 -7.219 1.00 0.00 O ATOM 125 CB ARG A 11 3.282 7.413 -6.751 1.00 0.00 C ATOM 126 CG ARG A 11 3.603 7.881 -8.162 1.00 0.00 C ATOM 127 CD ARG A 11 2.578 8.886 -8.662 1.00 0.00 C ATOM 128 NE ARG A 11 2.352 8.768 -10.101 1.00 0.00 N ATOM 129 CZ ARG A 11 1.588 7.831 -10.657 1.00 0.00 C ATOM 130 NH1 ARG A 11 0.975 6.929 -9.900 1.00 0.00 N ATOM 131 NH2 ARG A 11 1.436 7.795 -11.974 1.00 0.00 N ATOM 0 H ARG A 11 3.304 6.488 -4.441 1.00 0.00 H new ATOM 0 HA ARG A 11 3.401 5.289 -7.050 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.200 7.379 -6.626 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.662 8.146 -6.039 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.595 8.332 -8.180 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.631 7.023 -8.834 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.636 8.737 -8.134 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.917 9.896 -8.430 1.00 0.00 H new ATOM 0 HE ARG A 11 2.807 9.444 -10.715 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.088 6.952 -8.887 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.391 6.213 -10.332 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.905 8.485 -12.561 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.850 7.077 -12.400 1.00 0.00 H new ATOM 145 N GLN A 12 6.052 7.095 -6.281 1.00 0.00 N ATOM 146 CA GLN A 12 7.494 7.198 -6.478 1.00 0.00 C ATOM 147 C GLN A 12 8.196 7.714 -5.221 1.00 0.00 C ATOM 148 O GLN A 12 9.396 7.990 -5.243 1.00 0.00 O ATOM 149 CB GLN A 12 7.800 8.121 -7.657 1.00 0.00 C ATOM 150 CG GLN A 12 7.522 7.490 -9.012 1.00 0.00 C ATOM 151 CD GLN A 12 8.779 6.969 -9.681 1.00 0.00 C ATOM 152 OE1 GLN A 12 9.586 7.740 -10.200 1.00 0.00 O ATOM 153 NE2 GLN A 12 8.951 5.652 -9.672 1.00 0.00 N ATOM 0 H GLN A 12 5.629 7.904 -5.827 1.00 0.00 H new ATOM 0 HA GLN A 12 7.872 6.198 -6.691 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.206 9.030 -7.560 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.848 8.419 -7.612 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.814 6.670 -8.889 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.048 8.226 -9.661 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.256 5.050 -9.230 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.778 5.243 -10.107 1.00 0.00 H new ATOM 162 N CYS A 13 7.447 7.845 -4.128 1.00 0.00 N ATOM 163 CA CYS A 13 8.007 8.329 -2.871 1.00 0.00 C ATOM 164 C CYS A 13 6.937 8.377 -1.785 1.00 0.00 C ATOM 165 O CYS A 13 7.182 7.998 -0.640 1.00 0.00 O ATOM 166 CB CYS A 13 8.623 9.718 -3.061 1.00 0.00 C ATOM 167 SG CYS A 13 10.444 9.719 -3.134 1.00 0.00 S ATOM 0 H CYS A 13 6.452 7.623 -4.089 1.00 0.00 H new ATOM 0 HA CYS A 13 8.788 7.636 -2.558 1.00 0.00 H new ATOM 0 HB2 CYS A 13 8.233 10.154 -3.980 1.00 0.00 H new ATOM 0 HB3 CYS A 13 8.302 10.361 -2.242 1.00 0.00 H new ATOM 172 N LYS A 14 5.749 8.845 -2.154 1.00 0.00 N ATOM 173 CA LYS A 14 4.639 8.943 -1.213 1.00 0.00 C ATOM 174 C LYS A 14 3.807 7.665 -1.220 1.00 0.00 C ATOM 175 O LYS A 14 3.534 7.096 -2.277 1.00 0.00 O ATOM 176 CB LYS A 14 3.755 10.143 -1.556 1.00 0.00 C ATOM 177 CG LYS A 14 4.450 11.482 -1.372 1.00 0.00 C ATOM 178 CD LYS A 14 3.986 12.497 -2.405 1.00 0.00 C ATOM 179 CE LYS A 14 5.048 13.553 -2.664 1.00 0.00 C ATOM 180 NZ LYS A 14 4.448 14.878 -2.983 1.00 0.00 N ATOM 0 H LYS A 14 5.530 9.162 -3.098 1.00 0.00 H new ATOM 0 HA LYS A 14 5.053 9.081 -0.214 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.422 10.055 -2.590 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.863 10.117 -0.931 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.249 11.863 -0.371 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.529 11.347 -1.452 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.745 11.985 -3.337 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.071 12.977 -2.059 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.689 13.646 -1.787 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.683 13.234 -3.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.205 15.570 -3.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.857 14.795 -3.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.862 15.195 -2.184 1.00 0.00 H new ATOM 194 N LEU A 15 3.407 7.219 -0.034 1.00 0.00 N ATOM 195 CA LEU A 15 2.607 6.007 0.096 1.00 0.00 C ATOM 196 C LEU A 15 1.125 6.344 0.227 1.00 0.00 C ATOM 197 O LEU A 15 0.762 7.415 0.713 1.00 0.00 O ATOM 198 CB LEU A 15 3.067 5.194 1.308 1.00 0.00 C ATOM 199 CG LEU A 15 3.077 5.959 2.635 1.00 0.00 C ATOM 200 CD1 LEU A 15 2.007 5.420 3.572 1.00 0.00 C ATOM 201 CD2 LEU A 15 4.449 5.879 3.288 1.00 0.00 C ATOM 0 H LEU A 15 3.624 7.678 0.850 1.00 0.00 H new ATOM 0 HA LEU A 15 2.747 5.411 -0.806 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.417 4.325 1.412 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.072 4.819 1.115 1.00 0.00 H new ATOM 0 HG LEU A 15 2.856 7.006 2.428 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.030 5.976 4.509 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.027 5.532 3.108 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.196 4.365 3.772 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.436 6.428 4.229 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.700 4.836 3.480 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.194 6.315 2.623 1.00 0.00 H new ATOM 213 N LYS A 16 0.273 5.422 -0.210 1.00 0.00 N ATOM 214 CA LYS A 16 -1.170 5.619 -0.143 1.00 0.00 C ATOM 215 C LYS A 16 -1.626 5.848 1.297 1.00 0.00 C ATOM 216 O LYS A 16 -0.995 5.371 2.240 1.00 0.00 O ATOM 217 CB LYS A 16 -1.899 4.411 -0.734 1.00 0.00 C ATOM 218 CG LYS A 16 -1.398 4.014 -2.113 1.00 0.00 C ATOM 219 CD LYS A 16 -2.451 3.235 -2.885 1.00 0.00 C ATOM 220 CE LYS A 16 -2.377 3.525 -4.375 1.00 0.00 C ATOM 221 NZ LYS A 16 -3.571 3.011 -5.101 1.00 0.00 N ATOM 0 H LYS A 16 0.558 4.530 -0.615 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.416 6.506 -0.727 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.788 3.563 -0.058 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.964 4.633 -0.794 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.122 4.908 -2.672 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.497 3.409 -2.014 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.314 2.167 -2.714 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.442 3.493 -2.512 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.292 4.600 -4.532 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.477 3.070 -4.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.482 3.229 -6.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.638 1.981 -4.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.428 3.464 -4.724 1.00 0.00 H new ATOM 235 N PRO A 17 -2.735 6.586 1.484 1.00 0.00 N ATOM 236 CA PRO A 17 -3.276 6.878 2.817 1.00 0.00 C ATOM 237 C PRO A 17 -3.546 5.614 3.623 1.00 0.00 C ATOM 238 O PRO A 17 -3.859 4.562 3.066 1.00 0.00 O ATOM 239 CB PRO A 17 -4.588 7.611 2.522 1.00 0.00 C ATOM 240 CG PRO A 17 -4.416 8.170 1.152 1.00 0.00 C ATOM 241 CD PRO A 17 -3.546 7.193 0.414 1.00 0.00 C ATOM 0 HA PRO A 17 -2.576 7.457 3.419 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.439 6.931 2.567 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.772 8.401 3.251 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.379 8.288 0.655 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.952 9.156 1.188 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.138 6.446 -0.115 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.923 7.691 -0.330 1.00 0.00 H new ATOM 249 N ALA A 18 -3.424 5.728 4.941 1.00 0.00 N ATOM 250 CA ALA A 18 -3.655 4.598 5.833 1.00 0.00 C ATOM 251 C ALA A 18 -5.057 4.027 5.643 1.00 0.00 C ATOM 252 O ALA A 18 -6.053 4.721 5.847 1.00 0.00 O ATOM 253 CB ALA A 18 -3.445 5.017 7.280 1.00 0.00 C ATOM 0 H ALA A 18 -3.166 6.593 5.416 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.936 3.817 5.585 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.621 4.164 7.935 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.422 5.371 7.412 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.141 5.817 7.532 1.00 0.00 H new ATOM 259 N GLY A 19 -5.125 2.760 5.250 1.00 0.00 N ATOM 260 CA GLY A 19 -6.408 2.117 5.037 1.00 0.00 C ATOM 261 C GLY A 19 -6.803 2.080 3.574 1.00 0.00 C ATOM 262 O GLY A 19 -7.984 1.964 3.246 1.00 0.00 O ATOM 0 H GLY A 19 -4.314 2.167 5.075 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.370 1.099 5.425 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.174 2.646 5.604 1.00 0.00 H new ATOM 266 N THR A 20 -5.814 2.180 2.690 1.00 0.00 N ATOM 267 CA THR A 20 -6.066 2.158 1.254 1.00 0.00 C ATOM 268 C THR A 20 -5.535 0.872 0.629 1.00 0.00 C ATOM 269 O THR A 20 -4.373 0.512 0.814 1.00 0.00 O ATOM 270 CB THR A 20 -5.419 3.370 0.583 1.00 0.00 C ATOM 271 OG1 THR A 20 -5.724 4.558 1.292 1.00 0.00 O ATOM 272 CG2 THR A 20 -5.859 3.565 -0.852 1.00 0.00 C ATOM 0 H THR A 20 -4.831 2.277 2.944 1.00 0.00 H new ATOM 0 HA THR A 20 -7.144 2.198 1.098 1.00 0.00 H new ATOM 0 HB THR A 20 -4.348 3.169 0.593 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.345 4.507 2.194 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.363 4.442 -1.269 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.592 2.685 -1.437 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.939 3.709 -0.885 1.00 0.00 H new ATOM 280 N THR A 21 -6.396 0.183 -0.114 1.00 0.00 N ATOM 281 CA THR A 21 -6.016 -1.064 -0.770 1.00 0.00 C ATOM 282 C THR A 21 -4.836 -0.848 -1.711 1.00 0.00 C ATOM 283 O THR A 21 -4.500 0.286 -2.053 1.00 0.00 O ATOM 284 CB THR A 21 -7.203 -1.637 -1.545 1.00 0.00 C ATOM 285 OG1 THR A 21 -6.778 -2.655 -2.435 1.00 0.00 O ATOM 286 CG2 THR A 21 -7.945 -0.597 -2.356 1.00 0.00 C ATOM 0 H THR A 21 -7.362 0.467 -0.277 1.00 0.00 H new ATOM 0 HA THR A 21 -5.716 -1.774 0.001 1.00 0.00 H new ATOM 0 HB THR A 21 -7.879 -2.034 -0.787 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.517 -2.898 -3.031 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.775 -1.069 -2.881 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.329 0.177 -1.691 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.266 -0.148 -3.081 1.00 0.00 H new ATOM 294 N CYS A 22 -4.210 -1.945 -2.127 1.00 0.00 N ATOM 295 CA CYS A 22 -3.067 -1.877 -3.029 1.00 0.00 C ATOM 296 C CYS A 22 -2.891 -3.189 -3.787 1.00 0.00 C ATOM 297 O CYS A 22 -1.775 -3.566 -4.145 1.00 0.00 O ATOM 298 CB CYS A 22 -1.792 -1.552 -2.247 1.00 0.00 C ATOM 299 SG CYS A 22 -1.588 -2.526 -0.721 1.00 0.00 S ATOM 0 H CYS A 22 -4.476 -2.891 -1.853 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.255 -1.083 -3.752 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.930 -1.722 -2.892 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.795 -0.492 -1.991 1.00 0.00 H new ATOM 304 N TRP A 23 -4.000 -3.880 -4.030 1.00 0.00 N ATOM 305 CA TRP A 23 -3.969 -5.149 -4.747 1.00 0.00 C ATOM 306 C TRP A 23 -5.199 -5.304 -5.632 1.00 0.00 C ATOM 307 O TRP A 23 -5.101 -5.301 -6.859 1.00 0.00 O ATOM 308 CB TRP A 23 -3.882 -6.316 -3.761 1.00 0.00 C ATOM 309 CG TRP A 23 -3.271 -7.548 -4.354 1.00 0.00 C ATOM 310 CD1 TRP A 23 -2.310 -7.602 -5.320 1.00 0.00 C ATOM 311 CD2 TRP A 23 -3.581 -8.906 -4.020 1.00 0.00 C ATOM 312 NE1 TRP A 23 -2.001 -8.909 -5.608 1.00 0.00 N ATOM 313 CE2 TRP A 23 -2.768 -9.729 -4.822 1.00 0.00 C ATOM 314 CE3 TRP A 23 -4.466 -9.506 -3.119 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -2.815 -11.119 -4.751 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -4.512 -10.886 -3.049 1.00 0.00 C ATOM 317 CH2 TRP A 23 -3.690 -11.679 -3.860 1.00 0.00 C ATOM 0 H TRP A 23 -4.932 -3.582 -3.741 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.084 -5.156 -5.383 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.295 -6.008 -2.895 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.883 -6.553 -3.400 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.857 -6.742 -5.790 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.313 -9.219 -6.295 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.102 -8.902 -2.489 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -2.184 -11.733 -5.376 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -5.193 -11.360 -2.358 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.748 -12.755 -3.781 1.00 0.00 H new ATOM 328 N LYS A 24 -6.355 -5.438 -4.997 1.00 0.00 N ATOM 329 CA LYS A 24 -7.614 -5.595 -5.718 1.00 0.00 C ATOM 330 C LYS A 24 -7.561 -6.796 -6.658 1.00 0.00 C ATOM 331 O LYS A 24 -7.420 -6.642 -7.871 1.00 0.00 O ATOM 332 CB LYS A 24 -7.933 -4.325 -6.510 1.00 0.00 C ATOM 333 CG LYS A 24 -9.421 -4.041 -6.630 1.00 0.00 C ATOM 334 CD LYS A 24 -9.983 -4.560 -7.944 1.00 0.00 C ATOM 335 CE LYS A 24 -11.473 -4.284 -8.060 1.00 0.00 C ATOM 336 NZ LYS A 24 -12.285 -5.311 -7.351 1.00 0.00 N ATOM 0 H LYS A 24 -6.449 -5.441 -3.981 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.403 -5.767 -4.986 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.447 -3.476 -6.030 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.507 -4.413 -7.509 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.950 -4.506 -5.798 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.595 -2.967 -6.558 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.459 -4.090 -8.776 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.804 -5.632 -8.019 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.693 -3.299 -7.648 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.757 -4.260 -9.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.262 -4.970 -7.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -12.282 -6.195 -7.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.878 -5.486 -6.410 1.00 0.00 H new ATOM 350 N THR A 25 -7.675 -7.991 -6.089 1.00 0.00 N ATOM 351 CA THR A 25 -7.640 -9.218 -6.876 1.00 0.00 C ATOM 352 C THR A 25 -9.052 -9.672 -7.236 1.00 0.00 C ATOM 353 O THR A 25 -9.547 -10.669 -6.710 1.00 0.00 O ATOM 354 CB THR A 25 -6.914 -10.323 -6.106 1.00 0.00 C ATOM 355 OG1 THR A 25 -7.058 -10.138 -4.709 1.00 0.00 O ATOM 356 CG2 THR A 25 -5.433 -10.391 -6.410 1.00 0.00 C ATOM 0 H THR A 25 -7.792 -8.136 -5.086 1.00 0.00 H new ATOM 0 HA THR A 25 -7.097 -9.014 -7.799 1.00 0.00 H new ATOM 0 HB THR A 25 -7.378 -11.254 -6.431 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.185 -10.238 -4.274 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.979 -11.195 -5.831 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.288 -10.583 -7.473 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.963 -9.444 -6.145 1.00 0.00 H new ATOM 364 N SER A 26 -9.695 -8.930 -8.135 1.00 0.00 N ATOM 365 CA SER A 26 -11.055 -9.243 -8.575 1.00 0.00 C ATOM 366 C SER A 26 -12.080 -8.801 -7.539 1.00 0.00 C ATOM 367 O SER A 26 -12.990 -8.028 -7.839 1.00 0.00 O ATOM 368 CB SER A 26 -11.205 -10.741 -8.856 1.00 0.00 C ATOM 369 OG SER A 26 -12.167 -10.977 -9.869 1.00 0.00 O ATOM 0 H SER A 26 -9.294 -8.102 -8.576 1.00 0.00 H new ATOM 0 HA SER A 26 -11.238 -8.694 -9.499 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.244 -11.155 -9.160 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.500 -11.258 -7.943 1.00 0.00 H new ATOM 0 HG SER A 26 -12.242 -11.941 -10.030 1.00 0.00 H new ATOM 375 N VAL A 27 -11.925 -9.297 -6.320 1.00 0.00 N ATOM 376 CA VAL A 27 -12.834 -8.957 -5.232 1.00 0.00 C ATOM 377 C VAL A 27 -12.067 -8.604 -3.963 1.00 0.00 C ATOM 378 O VAL A 27 -12.383 -7.628 -3.283 1.00 0.00 O ATOM 379 CB VAL A 27 -13.808 -10.114 -4.932 1.00 0.00 C ATOM 380 CG1 VAL A 27 -13.048 -11.356 -4.491 1.00 0.00 C ATOM 381 CG2 VAL A 27 -14.825 -9.700 -3.879 1.00 0.00 C ATOM 0 H VAL A 27 -11.176 -9.938 -6.058 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.406 -8.088 -5.557 1.00 0.00 H new ATOM 0 HB VAL A 27 -14.347 -10.354 -5.849 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -13.754 -12.160 -4.284 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -12.367 -11.666 -5.283 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -12.478 -11.133 -3.589 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -15.503 -10.530 -3.682 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -14.307 -9.428 -2.959 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -15.395 -8.844 -4.240 1.00 0.00 H new ATOM 391 N SER A 28 -11.058 -9.407 -3.650 1.00 0.00 N ATOM 392 CA SER A 28 -10.242 -9.184 -2.462 1.00 0.00 C ATOM 393 C SER A 28 -9.277 -8.022 -2.673 1.00 0.00 C ATOM 394 O SER A 28 -9.200 -7.455 -3.763 1.00 0.00 O ATOM 395 CB SER A 28 -9.461 -10.452 -2.109 1.00 0.00 C ATOM 396 OG SER A 28 -9.308 -10.583 -0.706 1.00 0.00 O ATOM 0 H SER A 28 -10.784 -10.220 -4.203 1.00 0.00 H new ATOM 0 HA SER A 28 -10.909 -8.933 -1.637 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.981 -11.325 -2.504 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.480 -10.423 -2.584 1.00 0.00 H new ATOM 0 HG SER A 28 -8.807 -11.402 -0.507 1.00 0.00 H new ATOM 402 N SER A 29 -8.542 -7.672 -1.622 1.00 0.00 N ATOM 403 CA SER A 29 -7.581 -6.577 -1.690 1.00 0.00 C ATOM 404 C SER A 29 -6.824 -6.437 -0.373 1.00 0.00 C ATOM 405 O SER A 29 -7.291 -6.887 0.673 1.00 0.00 O ATOM 406 CB SER A 29 -8.293 -5.265 -2.025 1.00 0.00 C ATOM 407 OG SER A 29 -9.641 -5.291 -1.589 1.00 0.00 O ATOM 0 H SER A 29 -8.594 -8.131 -0.713 1.00 0.00 H new ATOM 0 HA SER A 29 -6.864 -6.804 -2.479 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.771 -4.433 -1.553 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.259 -5.093 -3.101 1.00 0.00 H new ATOM 0 HG SER A 29 -10.074 -4.441 -1.813 1.00 0.00 H new ATOM 413 N HIS A 30 -5.653 -5.811 -0.432 1.00 0.00 N ATOM 414 CA HIS A 30 -4.832 -5.613 0.757 1.00 0.00 C ATOM 415 C HIS A 30 -4.843 -4.150 1.189 1.00 0.00 C ATOM 416 O HIS A 30 -4.200 -3.304 0.566 1.00 0.00 O ATOM 417 CB HIS A 30 -3.396 -6.068 0.492 1.00 0.00 C ATOM 418 CG HIS A 30 -3.264 -7.545 0.286 1.00 0.00 C ATOM 419 ND1 HIS A 30 -2.134 -8.256 0.632 1.00 0.00 N ATOM 420 CD2 HIS A 30 -4.130 -8.448 -0.234 1.00 0.00 C ATOM 421 CE1 HIS A 30 -2.310 -9.531 0.333 1.00 0.00 C ATOM 422 NE2 HIS A 30 -3.512 -9.673 -0.193 1.00 0.00 N ATOM 0 H HIS A 30 -5.252 -5.432 -1.290 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.253 -6.214 1.563 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.017 -5.551 -0.390 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.768 -5.769 1.331 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -1.294 -7.860 1.053 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.121 -8.242 -0.610 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.592 -10.322 0.492 1.00 0.00 H new ATOM 431 N TYR A 31 -5.575 -3.859 2.259 1.00 0.00 N ATOM 432 CA TYR A 31 -5.669 -2.499 2.774 1.00 0.00 C ATOM 433 C TYR A 31 -4.354 -2.068 3.415 1.00 0.00 C ATOM 434 O TYR A 31 -3.925 -2.638 4.418 1.00 0.00 O ATOM 435 CB TYR A 31 -6.806 -2.393 3.792 1.00 0.00 C ATOM 436 CG TYR A 31 -8.125 -1.976 3.181 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.598 -2.582 2.025 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.894 -0.974 3.760 1.00 0.00 C ATOM 439 CE1 TYR A 31 -9.802 -2.203 1.463 1.00 0.00 C ATOM 440 CE2 TYR A 31 -10.100 -0.590 3.204 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.549 -1.207 2.056 1.00 0.00 C ATOM 442 OH TYR A 31 -11.748 -0.827 1.499 1.00 0.00 O ATOM 0 H TYR A 31 -6.112 -4.548 2.786 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.879 -1.834 1.936 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.932 -3.356 4.286 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.528 -1.674 4.562 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.016 -3.362 1.558 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.544 -0.488 4.658 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.156 -2.685 0.564 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.687 0.189 3.667 1.00 0.00 H new ATOM 0 HH TYR A 31 -12.149 -0.115 2.040 1.00 0.00 H new ATOM 452 N CYS A 32 -3.720 -1.057 2.829 1.00 0.00 N ATOM 453 CA CYS A 32 -2.454 -0.550 3.344 1.00 0.00 C ATOM 454 C CYS A 32 -2.651 0.133 4.693 1.00 0.00 C ATOM 455 O CYS A 32 -3.752 0.575 5.021 1.00 0.00 O ATOM 456 CB CYS A 32 -1.831 0.430 2.349 1.00 0.00 C ATOM 457 SG CYS A 32 -0.015 0.539 2.451 1.00 0.00 S ATOM 0 H CYS A 32 -4.062 -0.574 1.998 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.780 -1.396 3.480 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.110 0.132 1.338 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.254 1.420 2.518 1.00 0.00 H new ATOM 462 N THR A 33 -1.577 0.216 5.472 1.00 0.00 N ATOM 463 CA THR A 33 -1.635 0.847 6.786 1.00 0.00 C ATOM 464 C THR A 33 -0.997 2.234 6.760 1.00 0.00 C ATOM 465 O THR A 33 -0.656 2.788 7.806 1.00 0.00 O ATOM 466 CB THR A 33 -0.933 -0.029 7.824 1.00 0.00 C ATOM 467 OG1 THR A 33 0.317 -0.483 7.336 1.00 0.00 O ATOM 468 CG2 THR A 33 -1.740 -1.246 8.223 1.00 0.00 C ATOM 0 H THR A 33 -0.658 -0.145 5.217 1.00 0.00 H new ATOM 0 HA THR A 33 -2.684 0.958 7.059 1.00 0.00 H new ATOM 0 HB THR A 33 -0.806 0.607 8.700 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.751 -1.040 8.016 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.185 -1.824 8.962 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.691 -0.928 8.651 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.926 -1.863 7.344 1.00 0.00 H new ATOM 476 N GLY A 34 -0.839 2.794 5.563 1.00 0.00 N ATOM 477 CA GLY A 34 -0.244 4.112 5.430 1.00 0.00 C ATOM 478 C GLY A 34 1.079 4.235 6.163 1.00 0.00 C ATOM 479 O GLY A 34 1.464 5.326 6.584 1.00 0.00 O ATOM 0 H GLY A 34 -1.113 2.358 4.683 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.091 4.332 4.373 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.938 4.860 5.814 1.00 0.00 H new ATOM 483 N ARG A 35 1.775 3.113 6.317 1.00 0.00 N ATOM 484 CA ARG A 35 3.062 3.100 7.005 1.00 0.00 C ATOM 485 C ARG A 35 4.191 2.766 6.039 1.00 0.00 C ATOM 486 O ARG A 35 5.028 3.612 5.726 1.00 0.00 O ATOM 487 CB ARG A 35 3.040 2.089 8.152 1.00 0.00 C ATOM 488 CG ARG A 35 2.553 2.672 9.468 1.00 0.00 C ATOM 489 CD ARG A 35 3.600 3.577 10.097 1.00 0.00 C ATOM 490 NE ARG A 35 3.008 4.542 11.021 1.00 0.00 N ATOM 491 CZ ARG A 35 2.634 4.245 12.264 1.00 0.00 C ATOM 492 NH1 ARG A 35 2.791 3.014 12.735 1.00 0.00 N ATOM 493 NH2 ARG A 35 2.104 5.182 13.037 1.00 0.00 N ATOM 0 H ARG A 35 1.470 2.202 5.975 1.00 0.00 H new ATOM 0 HA ARG A 35 3.239 4.096 7.411 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.398 1.252 7.875 1.00 0.00 H new ATOM 0 HB3 ARG A 35 4.044 1.688 8.291 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.636 3.237 9.300 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.308 1.864 10.157 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.332 2.969 10.628 1.00 0.00 H new ATOM 0 HD3 ARG A 35 4.137 4.110 9.312 1.00 0.00 H new ATOM 0 HE ARG A 35 2.873 5.499 10.695 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.200 2.290 12.144 1.00 0.00 H new ATOM 0 HH12 ARG A 35 2.503 2.792 13.688 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.983 6.130 12.680 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.817 4.955 13.989 1.00 0.00 H new ATOM 507 N SER A 36 4.205 1.525 5.573 1.00 0.00 N ATOM 508 CA SER A 36 5.229 1.067 4.641 1.00 0.00 C ATOM 509 C SER A 36 4.625 0.772 3.272 1.00 0.00 C ATOM 510 O SER A 36 3.409 0.641 3.134 1.00 0.00 O ATOM 511 CB SER A 36 5.921 -0.183 5.186 1.00 0.00 C ATOM 512 OG SER A 36 7.305 -0.174 4.881 1.00 0.00 O ATOM 0 H SER A 36 3.518 0.815 5.825 1.00 0.00 H new ATOM 0 HA SER A 36 5.966 1.862 4.529 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.784 -0.237 6.266 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.458 -1.073 4.761 1.00 0.00 H new ATOM 0 HG SER A 36 7.725 -0.983 5.242 1.00 0.00 H new ATOM 518 N CYS A 37 5.483 0.668 2.262 1.00 0.00 N ATOM 519 CA CYS A 37 5.034 0.387 0.904 1.00 0.00 C ATOM 520 C CYS A 37 4.557 -1.056 0.776 1.00 0.00 C ATOM 521 O CYS A 37 3.689 -1.362 -0.041 1.00 0.00 O ATOM 522 CB CYS A 37 6.162 0.654 -0.094 1.00 0.00 C ATOM 523 SG CYS A 37 6.366 2.410 -0.533 1.00 0.00 S ATOM 0 H CYS A 37 6.493 0.774 2.359 1.00 0.00 H new ATOM 0 HA CYS A 37 4.197 1.048 0.681 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.098 0.284 0.324 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.971 0.083 -1.003 1.00 0.00 H new ATOM 528 N GLU A 38 5.129 -1.938 1.589 1.00 0.00 N ATOM 529 CA GLU A 38 4.761 -3.349 1.566 1.00 0.00 C ATOM 530 C GLU A 38 3.335 -3.547 2.071 1.00 0.00 C ATOM 531 O GLU A 38 3.014 -3.197 3.206 1.00 0.00 O ATOM 532 CB GLU A 38 5.734 -4.165 2.419 1.00 0.00 C ATOM 533 CG GLU A 38 5.830 -5.624 2.004 1.00 0.00 C ATOM 534 CD GLU A 38 7.020 -6.329 2.625 1.00 0.00 C ATOM 535 OE1 GLU A 38 6.867 -7.497 3.040 1.00 0.00 O ATOM 536 OE2 GLU A 38 8.104 -5.714 2.696 1.00 0.00 O ATOM 0 H GLU A 38 5.849 -1.701 2.272 1.00 0.00 H new ATOM 0 HA GLU A 38 4.814 -3.696 0.534 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.724 -3.713 2.359 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.422 -4.112 3.462 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.915 -6.141 2.292 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.902 -5.685 0.918 1.00 0.00 H new ATOM 543 N CYS A 39 2.485 -4.110 1.219 1.00 0.00 N ATOM 544 CA CYS A 39 1.093 -4.355 1.579 1.00 0.00 C ATOM 545 C CYS A 39 0.983 -5.497 2.587 1.00 0.00 C ATOM 546 O CYS A 39 1.779 -6.435 2.562 1.00 0.00 O ATOM 547 CB CYS A 39 0.271 -4.681 0.330 1.00 0.00 C ATOM 548 SG CYS A 39 0.256 -3.353 -0.917 1.00 0.00 S ATOM 0 H CYS A 39 2.735 -4.405 0.275 1.00 0.00 H new ATOM 0 HA CYS A 39 0.699 -3.449 2.039 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.667 -5.589 -0.126 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.755 -4.896 0.629 1.00 0.00 H new ATOM 553 N PRO A 40 -0.010 -5.432 3.491 1.00 0.00 N ATOM 554 CA PRO A 40 -0.219 -6.466 4.508 1.00 0.00 C ATOM 555 C PRO A 40 -0.767 -7.760 3.915 1.00 0.00 C ATOM 556 O PRO A 40 -1.725 -7.743 3.143 1.00 0.00 O ATOM 557 CB PRO A 40 -1.245 -5.833 5.450 1.00 0.00 C ATOM 558 CG PRO A 40 -1.995 -4.870 4.596 1.00 0.00 C ATOM 559 CD PRO A 40 -1.006 -4.347 3.591 1.00 0.00 C ATOM 0 HA PRO A 40 0.712 -6.750 4.998 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.909 -6.585 5.876 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.758 -5.328 6.284 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.833 -5.360 4.100 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -2.409 -4.058 5.195 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.479 -4.146 2.630 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.551 -3.414 3.924 1.00 0.00 H new ATOM 567 N SER A 41 -0.153 -8.880 4.282 1.00 0.00 N ATOM 568 CA SER A 41 -0.579 -10.183 3.786 1.00 0.00 C ATOM 569 C SER A 41 -2.025 -10.468 4.180 1.00 0.00 C ATOM 570 O SER A 41 -2.753 -11.150 3.458 1.00 0.00 O ATOM 571 CB SER A 41 0.336 -11.283 4.328 1.00 0.00 C ATOM 572 OG SER A 41 -0.114 -12.565 3.925 1.00 0.00 O ATOM 0 H SER A 41 0.641 -8.911 4.921 1.00 0.00 H new ATOM 0 HA SER A 41 -0.513 -10.169 2.698 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.353 -11.123 3.971 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.368 -11.231 5.416 1.00 0.00 H new ATOM 0 HG SER A 41 0.488 -13.250 4.283 1.00 0.00 H new ATOM 578 N TYR A 42 -2.434 -9.943 5.330 1.00 0.00 N ATOM 579 CA TYR A 42 -3.794 -10.141 5.820 1.00 0.00 C ATOM 580 C TYR A 42 -4.699 -8.988 5.395 1.00 0.00 C ATOM 581 O TYR A 42 -4.239 -7.860 5.214 1.00 0.00 O ATOM 582 CB TYR A 42 -3.795 -10.271 7.344 1.00 0.00 C ATOM 583 CG TYR A 42 -3.078 -9.142 8.049 1.00 0.00 C ATOM 584 CD1 TYR A 42 -1.753 -9.275 8.446 1.00 0.00 C ATOM 585 CD2 TYR A 42 -3.726 -7.943 8.319 1.00 0.00 C ATOM 586 CE1 TYR A 42 -1.094 -8.246 9.091 1.00 0.00 C ATOM 587 CE2 TYR A 42 -3.074 -6.909 8.963 1.00 0.00 C ATOM 588 CZ TYR A 42 -1.759 -7.065 9.347 1.00 0.00 C ATOM 589 OH TYR A 42 -1.106 -6.037 9.988 1.00 0.00 O ATOM 0 H TYR A 42 -1.844 -9.377 5.940 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.181 -11.062 5.384 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.826 -10.311 7.696 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -3.327 -11.216 7.620 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -1.229 -10.198 8.247 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -4.756 -7.817 8.021 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -0.064 -8.366 9.393 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -3.592 -5.983 9.165 1.00 0.00 H new ATOM 0 HH TYR A 42 -1.715 -5.276 10.090 1.00 0.00 H new ATOM 599 N PRO A 43 -6.006 -9.256 5.230 1.00 0.00 N ATOM 600 CA PRO A 43 -6.977 -8.235 4.825 1.00 0.00 C ATOM 601 C PRO A 43 -7.227 -7.206 5.922 1.00 0.00 C ATOM 602 O PRO A 43 -7.485 -7.561 7.072 1.00 0.00 O ATOM 603 CB PRO A 43 -8.248 -9.040 4.548 1.00 0.00 C ATOM 604 CG PRO A 43 -8.110 -10.265 5.385 1.00 0.00 C ATOM 605 CD PRO A 43 -6.639 -10.574 5.426 1.00 0.00 C ATOM 0 HA PRO A 43 -6.627 -7.659 3.968 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.141 -8.475 4.817 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.336 -9.291 3.491 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.502 -10.098 6.388 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -8.672 -11.095 4.957 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.349 -11.021 6.377 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.354 -11.277 4.643 1.00 0.00 H new ATOM 613 N GLY A 44 -7.147 -5.930 5.560 1.00 0.00 N ATOM 614 CA GLY A 44 -7.367 -4.869 6.525 1.00 0.00 C ATOM 615 C GLY A 44 -6.072 -4.321 7.090 1.00 0.00 C ATOM 616 O GLY A 44 -5.674 -4.756 8.191 1.00 0.00 O ATOM 617 OXT GLY A 44 -5.455 -3.458 6.431 1.00 0.00 O ATOM 0 H GLY A 44 -6.934 -5.612 4.615 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.924 -4.061 6.051 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.985 -5.246 7.340 1.00 0.00 H new