USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 263 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 -115:sc= -1.71! USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -6.46! C(o=-6.5!,f=-11!) 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 -140:sc= 0.0371 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0625 USER MOD Single : A 25 THR OG1 : rot 160:sc= -0.678 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 USER MOD Single : A 30 HIS : no HD1:sc= -1.04 K(o=-1,f=-5.2!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0724 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0.0164 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 10.690 9.192 -3.441 1.00 0.00 N ATOM 43 CA CYS A 4 10.519 7.923 -4.139 1.00 0.00 C ATOM 44 C CYS A 4 9.482 7.052 -3.439 1.00 0.00 C ATOM 45 O CYS A 4 8.673 6.388 -4.088 1.00 0.00 O ATOM 46 CB CYS A 4 11.853 7.180 -4.224 1.00 0.00 C ATOM 47 SG CYS A 4 11.863 5.805 -5.420 1.00 0.00 S ATOM 0 HA CYS A 4 10.165 8.137 -5.148 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.635 7.889 -4.495 1.00 0.00 H new ATOM 0 HB3 CYS A 4 12.104 6.791 -3.237 1.00 0.00 H new ATOM 52 N THR A 5 9.513 7.059 -2.112 1.00 0.00 N ATOM 53 CA THR A 5 8.577 6.270 -1.320 1.00 0.00 C ATOM 54 C THR A 5 8.724 4.783 -1.625 1.00 0.00 C ATOM 55 O THR A 5 8.329 4.316 -2.694 1.00 0.00 O ATOM 56 CB THR A 5 7.140 6.719 -1.593 1.00 0.00 C ATOM 57 OG1 THR A 5 7.116 8.040 -2.104 1.00 0.00 O ATOM 58 CG2 THR A 5 6.259 6.687 -0.364 1.00 0.00 C ATOM 0 H THR A 5 10.177 7.603 -1.561 1.00 0.00 H new ATOM 0 HA THR A 5 8.807 6.431 -0.267 1.00 0.00 H new ATOM 0 HB THR A 5 6.748 6.007 -2.319 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.665 8.630 -1.464 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.254 7.017 -0.628 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.216 5.670 0.027 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.671 7.351 0.396 1.00 0.00 H new ATOM 66 N THR A 6 9.295 4.044 -0.680 1.00 0.00 N ATOM 67 CA THR A 6 9.495 2.609 -0.848 1.00 0.00 C ATOM 68 C THR A 6 8.506 1.819 0.003 1.00 0.00 C ATOM 69 O THR A 6 8.072 2.282 1.058 1.00 0.00 O ATOM 70 CB THR A 6 10.927 2.225 -0.474 1.00 0.00 C ATOM 71 OG1 THR A 6 11.150 2.407 0.913 1.00 0.00 O ATOM 72 CG2 THR A 6 11.975 3.026 -1.217 1.00 0.00 C ATOM 0 H THR A 6 9.627 4.415 0.210 1.00 0.00 H new ATOM 0 HA THR A 6 9.323 2.364 -1.896 1.00 0.00 H new ATOM 0 HB THR A 6 11.027 1.177 -0.755 1.00 0.00 H new ATOM 0 HG1 THR A 6 12.071 2.154 1.132 1.00 0.00 H new ATOM 0 HG21 THR A 6 12.968 2.704 -0.905 1.00 0.00 H new ATOM 0 HG22 THR A 6 11.862 2.867 -2.289 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.850 4.085 -0.992 1.00 0.00 H new ATOM 80 N GLY A 7 8.154 0.625 -0.462 1.00 0.00 N ATOM 81 CA GLY A 7 7.219 -0.209 0.270 1.00 0.00 C ATOM 82 C GLY A 7 6.390 -1.094 -0.643 1.00 0.00 C ATOM 83 O GLY A 7 6.350 -0.875 -1.854 1.00 0.00 O ATOM 0 H GLY A 7 8.499 0.220 -1.332 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.769 -0.833 0.974 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.555 0.425 0.857 1.00 0.00 H new ATOM 87 N PRO A 8 5.712 -2.113 -0.086 1.00 0.00 N ATOM 88 CA PRO A 8 4.881 -3.034 -0.870 1.00 0.00 C ATOM 89 C PRO A 8 3.818 -2.308 -1.691 1.00 0.00 C ATOM 90 O PRO A 8 3.306 -2.846 -2.673 1.00 0.00 O ATOM 91 CB PRO A 8 4.220 -3.917 0.193 1.00 0.00 C ATOM 92 CG PRO A 8 5.121 -3.831 1.376 1.00 0.00 C ATOM 93 CD PRO A 8 5.705 -2.448 1.349 1.00 0.00 C ATOM 0 HA PRO A 8 5.473 -3.589 -1.598 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.217 -3.563 0.433 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.120 -4.946 -0.154 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.570 -4.004 2.300 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.905 -4.587 1.326 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.102 -1.745 1.924 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.709 -2.427 1.772 1.00 0.00 H new ATOM 101 N CYS A 9 3.487 -1.086 -1.283 1.00 0.00 N ATOM 102 CA CYS A 9 2.482 -0.294 -1.983 1.00 0.00 C ATOM 103 C CYS A 9 3.133 0.676 -2.965 1.00 0.00 C ATOM 104 O CYS A 9 2.625 1.774 -3.195 1.00 0.00 O ATOM 105 CB CYS A 9 1.623 0.478 -0.980 1.00 0.00 C ATOM 106 SG CYS A 9 0.363 -0.537 -0.143 1.00 0.00 S ATOM 0 H CYS A 9 3.900 -0.624 -0.473 1.00 0.00 H new ATOM 0 HA CYS A 9 1.847 -0.978 -2.547 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.274 0.923 -0.228 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.127 1.299 -1.499 1.00 0.00 H new ATOM 111 N CYS A 10 4.257 0.265 -3.542 1.00 0.00 N ATOM 112 CA CYS A 10 4.974 1.099 -4.500 1.00 0.00 C ATOM 113 C CYS A 10 6.195 0.370 -5.051 1.00 0.00 C ATOM 114 O CYS A 10 6.893 -0.333 -4.321 1.00 0.00 O ATOM 115 CB CYS A 10 5.403 2.414 -3.846 1.00 0.00 C ATOM 116 SG CYS A 10 6.343 2.203 -2.299 1.00 0.00 S ATOM 0 H CYS A 10 4.691 -0.640 -3.363 1.00 0.00 H new ATOM 0 HA CYS A 10 4.299 1.317 -5.328 1.00 0.00 H new ATOM 0 HB2 CYS A 10 6.010 2.978 -4.554 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.515 3.012 -3.640 1.00 0.00 H new ATOM 121 N ARG A 11 6.446 0.543 -6.345 1.00 0.00 N ATOM 122 CA ARG A 11 7.583 -0.098 -6.995 1.00 0.00 C ATOM 123 C ARG A 11 8.159 0.798 -8.087 1.00 0.00 C ATOM 124 O ARG A 11 7.522 1.762 -8.510 1.00 0.00 O ATOM 125 CB ARG A 11 7.165 -1.444 -7.591 1.00 0.00 C ATOM 126 CG ARG A 11 6.952 -2.530 -6.549 1.00 0.00 C ATOM 127 CD ARG A 11 6.549 -3.847 -7.193 1.00 0.00 C ATOM 128 NE ARG A 11 7.699 -4.715 -7.432 1.00 0.00 N ATOM 129 CZ ARG A 11 7.602 -5.995 -7.785 1.00 0.00 C ATOM 130 NH1 ARG A 11 6.410 -6.558 -7.942 1.00 0.00 N ATOM 131 NH2 ARG A 11 8.698 -6.713 -7.983 1.00 0.00 N ATOM 0 H ARG A 11 5.877 1.121 -6.964 1.00 0.00 H new ATOM 0 HA ARG A 11 8.353 -0.266 -6.243 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.244 -1.311 -8.158 1.00 0.00 H new ATOM 0 HB3 ARG A 11 7.929 -1.773 -8.296 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.868 -2.670 -5.975 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.180 -2.216 -5.847 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.835 -4.361 -6.550 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.042 -3.648 -8.137 1.00 0.00 H new ATOM 0 HE ARG A 11 8.632 -4.317 -7.322 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.563 -6.010 -7.792 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.341 -7.539 -8.213 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.616 -6.285 -7.865 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.623 -7.694 -8.253 1.00 0.00 H new ATOM 145 N GLN A 12 9.368 0.471 -8.539 1.00 0.00 N ATOM 146 CA GLN A 12 10.041 1.241 -9.584 1.00 0.00 C ATOM 147 C GLN A 12 9.919 2.744 -9.337 1.00 0.00 C ATOM 148 O GLN A 12 9.883 3.537 -10.277 1.00 0.00 O ATOM 149 CB GLN A 12 9.475 0.883 -10.964 1.00 0.00 C ATOM 150 CG GLN A 12 8.051 1.367 -11.196 1.00 0.00 C ATOM 151 CD GLN A 12 7.013 0.336 -10.798 1.00 0.00 C ATOM 152 OE1 GLN A 12 7.344 -0.719 -10.257 1.00 0.00 O ATOM 153 NE2 GLN A 12 5.747 0.637 -11.066 1.00 0.00 N ATOM 0 H GLN A 12 9.904 -0.326 -8.196 1.00 0.00 H new ATOM 0 HA GLN A 12 11.099 0.981 -9.557 1.00 0.00 H new ATOM 0 HB2 GLN A 12 10.122 1.308 -11.732 1.00 0.00 H new ATOM 0 HB3 GLN A 12 9.504 -0.200 -11.087 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.885 2.282 -10.628 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.923 1.618 -12.249 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.518 1.523 -11.516 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.004 -0.018 -10.822 1.00 0.00 H new ATOM 162 N CYS A 13 9.856 3.125 -8.064 1.00 0.00 N ATOM 163 CA CYS A 13 9.739 4.530 -7.689 1.00 0.00 C ATOM 164 C CYS A 13 8.417 5.118 -8.175 1.00 0.00 C ATOM 165 O CYS A 13 8.375 5.839 -9.172 1.00 0.00 O ATOM 166 CB CYS A 13 10.909 5.334 -8.261 1.00 0.00 C ATOM 167 SG CYS A 13 11.461 6.704 -7.195 1.00 0.00 S ATOM 0 H CYS A 13 9.884 2.480 -7.275 1.00 0.00 H new ATOM 0 HA CYS A 13 9.764 4.590 -6.601 1.00 0.00 H new ATOM 0 HB2 CYS A 13 11.749 4.661 -8.433 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.619 5.737 -9.231 1.00 0.00 H new ATOM 172 N LYS A 14 7.340 4.808 -7.460 1.00 0.00 N ATOM 173 CA LYS A 14 6.016 5.308 -7.815 1.00 0.00 C ATOM 174 C LYS A 14 4.975 4.865 -6.791 1.00 0.00 C ATOM 175 O LYS A 14 4.965 3.713 -6.360 1.00 0.00 O ATOM 176 CB LYS A 14 5.618 4.821 -9.211 1.00 0.00 C ATOM 177 CG LYS A 14 5.408 3.317 -9.298 1.00 0.00 C ATOM 178 CD LYS A 14 3.989 2.973 -9.723 1.00 0.00 C ATOM 179 CE LYS A 14 3.539 1.644 -9.138 1.00 0.00 C ATOM 180 NZ LYS A 14 2.468 1.011 -9.956 1.00 0.00 N ATOM 0 H LYS A 14 7.358 4.213 -6.632 1.00 0.00 H new ATOM 0 HA LYS A 14 6.056 6.397 -7.818 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.700 5.325 -9.514 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.391 5.113 -9.922 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.115 2.891 -10.010 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.618 2.863 -8.330 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.310 3.762 -9.400 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.934 2.930 -10.811 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.392 0.969 -9.072 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.176 1.799 -8.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.189 0.107 -9.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.644 1.644 -9.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.822 0.839 -10.919 1.00 0.00 H new ATOM 194 N LEU A 15 4.101 5.789 -6.406 1.00 0.00 N ATOM 195 CA LEU A 15 3.057 5.493 -5.432 1.00 0.00 C ATOM 196 C LEU A 15 1.838 4.876 -6.111 1.00 0.00 C ATOM 197 O LEU A 15 1.295 5.437 -7.062 1.00 0.00 O ATOM 198 CB LEU A 15 2.652 6.766 -4.684 1.00 0.00 C ATOM 199 CG LEU A 15 3.323 6.957 -3.322 1.00 0.00 C ATOM 200 CD1 LEU A 15 4.554 7.839 -3.453 1.00 0.00 C ATOM 201 CD2 LEU A 15 2.342 7.552 -2.323 1.00 0.00 C ATOM 0 H LEU A 15 4.095 6.748 -6.753 1.00 0.00 H new ATOM 0 HA LEU A 15 3.455 4.772 -4.718 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.884 7.627 -5.311 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.571 6.758 -4.542 1.00 0.00 H new ATOM 0 HG LEU A 15 3.638 5.981 -2.954 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.018 7.964 -2.475 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.265 7.373 -4.135 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.263 8.814 -3.843 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.836 7.681 -1.360 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.996 8.520 -2.685 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.490 6.882 -2.207 1.00 0.00 H new ATOM 213 N LYS A 16 1.413 3.719 -5.614 1.00 0.00 N ATOM 214 CA LYS A 16 0.258 3.026 -6.172 1.00 0.00 C ATOM 215 C LYS A 16 -1.038 3.735 -5.787 1.00 0.00 C ATOM 216 O LYS A 16 -1.071 4.510 -4.831 1.00 0.00 O ATOM 217 CB LYS A 16 0.223 1.576 -5.686 1.00 0.00 C ATOM 218 CG LYS A 16 1.089 0.637 -6.510 1.00 0.00 C ATOM 219 CD LYS A 16 1.152 -0.749 -5.890 1.00 0.00 C ATOM 220 CE LYS A 16 1.888 -1.728 -6.791 1.00 0.00 C ATOM 221 NZ LYS A 16 3.314 -1.888 -6.390 1.00 0.00 N ATOM 0 H LYS A 16 1.851 3.242 -4.826 1.00 0.00 H new ATOM 0 HA LYS A 16 0.349 3.035 -7.258 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.551 1.542 -4.647 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.807 1.219 -5.707 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.690 0.566 -7.522 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.096 1.046 -6.592 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.653 -0.694 -4.924 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.141 -1.112 -5.705 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.390 -2.697 -6.757 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.838 -1.380 -7.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.781 -2.563 -7.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.796 -0.968 -6.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.362 -2.244 -5.414 1.00 0.00 H new ATOM 235 N PRO A 17 -2.128 3.478 -6.530 1.00 0.00 N ATOM 236 CA PRO A 17 -3.431 4.096 -6.261 1.00 0.00 C ATOM 237 C PRO A 17 -4.051 3.595 -4.961 1.00 0.00 C ATOM 238 O PRO A 17 -3.952 2.413 -4.630 1.00 0.00 O ATOM 239 CB PRO A 17 -4.283 3.672 -7.459 1.00 0.00 C ATOM 240 CG PRO A 17 -3.650 2.416 -7.950 1.00 0.00 C ATOM 241 CD PRO A 17 -2.177 2.566 -7.688 1.00 0.00 C ATOM 0 HA PRO A 17 -3.352 5.176 -6.141 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.320 3.505 -7.168 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.289 4.440 -8.232 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.053 1.547 -7.430 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.845 2.270 -9.013 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.709 1.607 -7.465 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.656 2.982 -8.550 1.00 0.00 H new ATOM 249 N ALA A 18 -4.691 4.500 -4.229 1.00 0.00 N ATOM 250 CA ALA A 18 -5.329 4.150 -2.964 1.00 0.00 C ATOM 251 C ALA A 18 -6.360 3.043 -3.156 1.00 0.00 C ATOM 252 O ALA A 18 -7.481 3.295 -3.598 1.00 0.00 O ATOM 253 CB ALA A 18 -5.979 5.377 -2.344 1.00 0.00 C ATOM 0 H ALA A 18 -4.782 5.482 -4.489 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.559 3.779 -2.288 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.451 5.101 -1.401 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.220 6.138 -2.161 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.733 5.773 -3.025 1.00 0.00 H new ATOM 259 N GLY A 19 -5.972 1.816 -2.823 1.00 0.00 N ATOM 260 CA GLY A 19 -6.874 0.688 -2.966 1.00 0.00 C ATOM 261 C GLY A 19 -6.139 -0.616 -3.204 1.00 0.00 C ATOM 262 O GLY A 19 -6.645 -1.690 -2.876 1.00 0.00 O ATOM 0 H GLY A 19 -5.049 1.583 -2.457 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.484 0.599 -2.067 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.555 0.874 -3.796 1.00 0.00 H new ATOM 266 N THR A 20 -4.942 -0.525 -3.776 1.00 0.00 N ATOM 267 CA THR A 20 -4.136 -1.707 -4.058 1.00 0.00 C ATOM 268 C THR A 20 -3.849 -2.489 -2.780 1.00 0.00 C ATOM 269 O THR A 20 -3.828 -1.924 -1.686 1.00 0.00 O ATOM 270 CB THR A 20 -2.822 -1.305 -4.729 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.953 -0.052 -5.376 1.00 0.00 O ATOM 272 CG2 THR A 20 -2.346 -2.306 -5.760 1.00 0.00 C ATOM 0 H THR A 20 -4.509 0.356 -4.053 1.00 0.00 H new ATOM 0 HA THR A 20 -4.701 -2.348 -4.735 1.00 0.00 H new ATOM 0 HB THR A 20 -2.088 -1.260 -3.924 1.00 0.00 H new ATOM 0 HG1 THR A 20 -2.477 -0.075 -6.232 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.409 -1.960 -6.198 1.00 0.00 H new ATOM 0 HG22 THR A 20 -2.188 -3.273 -5.282 1.00 0.00 H new ATOM 0 HG23 THR A 20 -3.097 -2.407 -6.543 1.00 0.00 H new ATOM 280 N THR A 21 -3.628 -3.791 -2.925 1.00 0.00 N ATOM 281 CA THR A 21 -3.342 -4.650 -1.782 1.00 0.00 C ATOM 282 C THR A 21 -1.840 -4.747 -1.537 1.00 0.00 C ATOM 283 O THR A 21 -1.045 -4.729 -2.477 1.00 0.00 O ATOM 284 CB THR A 21 -3.925 -6.046 -2.009 1.00 0.00 C ATOM 285 OG1 THR A 21 -3.970 -6.352 -3.392 1.00 0.00 O ATOM 286 CG2 THR A 21 -5.324 -6.207 -1.457 1.00 0.00 C ATOM 0 H THR A 21 -3.641 -4.275 -3.823 1.00 0.00 H new ATOM 0 HA THR A 21 -3.808 -4.208 -0.901 1.00 0.00 H new ATOM 0 HB THR A 21 -3.261 -6.727 -1.476 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.344 -7.249 -3.517 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.678 -7.219 -1.652 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.314 -6.027 -0.382 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.990 -5.491 -1.939 1.00 0.00 H new ATOM 294 N CYS A 22 -1.458 -4.850 -0.268 1.00 0.00 N ATOM 295 CA CYS A 22 -0.050 -4.950 0.101 1.00 0.00 C ATOM 296 C CYS A 22 0.313 -6.382 0.477 1.00 0.00 C ATOM 297 O CYS A 22 1.401 -6.862 0.157 1.00 0.00 O ATOM 298 CB CYS A 22 0.262 -4.009 1.266 1.00 0.00 C ATOM 299 SG CYS A 22 -0.844 -4.210 2.701 1.00 0.00 S ATOM 0 H CYS A 22 -2.103 -4.866 0.522 1.00 0.00 H new ATOM 0 HA CYS A 22 0.548 -4.658 -0.762 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.290 -4.174 1.587 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.200 -2.979 0.914 1.00 0.00 H new ATOM 304 N TRP A 23 -0.604 -7.061 1.159 1.00 0.00 N ATOM 305 CA TRP A 23 -0.379 -8.440 1.578 1.00 0.00 C ATOM 306 C TRP A 23 -1.206 -9.405 0.739 1.00 0.00 C ATOM 307 O TRP A 23 -0.696 -10.412 0.246 1.00 0.00 O ATOM 308 CB TRP A 23 -0.725 -8.607 3.059 1.00 0.00 C ATOM 309 CG TRP A 23 -0.001 -9.743 3.716 1.00 0.00 C ATOM 310 CD1 TRP A 23 0.550 -10.831 3.101 1.00 0.00 C ATOM 311 CD2 TRP A 23 0.248 -9.905 5.117 1.00 0.00 C ATOM 312 NE1 TRP A 23 1.127 -11.658 4.033 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.955 -11.112 5.278 1.00 0.00 C ATOM 314 CE3 TRP A 23 -0.057 -9.146 6.251 1.00 0.00 C ATOM 315 CZ2 TRP A 23 1.361 -11.576 6.527 1.00 0.00 C ATOM 316 CZ3 TRP A 23 0.347 -9.608 7.489 1.00 0.00 C ATOM 317 CH2 TRP A 23 1.049 -10.813 7.619 1.00 0.00 C ATOM 0 H TRP A 23 -1.509 -6.679 1.433 1.00 0.00 H new ATOM 0 HA TRP A 23 0.676 -8.671 1.430 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.489 -7.682 3.586 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.799 -8.765 3.158 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.534 -11.014 2.037 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.606 -12.536 3.831 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -0.598 -8.216 6.161 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.903 -12.505 6.630 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 0.117 -9.030 8.372 1.00 0.00 H new ATOM 0 HH2 TRP A 23 1.350 -11.147 8.601 1.00 0.00 H new ATOM 328 N ARG A 24 -2.484 -9.089 0.581 1.00 0.00 N ATOM 329 CA ARG A 24 -3.391 -9.924 -0.200 1.00 0.00 C ATOM 330 C ARG A 24 -3.435 -11.346 0.352 1.00 0.00 C ATOM 331 O ARG A 24 -2.502 -12.126 0.163 1.00 0.00 O ATOM 332 CB ARG A 24 -2.960 -9.948 -1.667 1.00 0.00 C ATOM 333 CG ARG A 24 -4.125 -9.971 -2.643 1.00 0.00 C ATOM 334 CD ARG A 24 -4.570 -11.393 -2.946 1.00 0.00 C ATOM 335 NE ARG A 24 -4.007 -11.887 -4.200 1.00 0.00 N ATOM 336 CZ ARG A 24 -4.484 -12.937 -4.864 1.00 0.00 C ATOM 337 NH1 ARG A 24 -5.532 -13.606 -4.398 1.00 0.00 N ATOM 338 NH2 ARG A 24 -3.913 -13.320 -5.998 1.00 0.00 N ATOM 0 H ARG A 24 -2.918 -8.259 0.984 1.00 0.00 H new ATOM 0 HA ARG A 24 -4.390 -9.495 -0.129 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.344 -9.072 -1.870 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.335 -10.824 -1.839 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.961 -9.408 -2.227 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.835 -9.474 -3.569 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.268 -12.049 -2.130 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.658 -11.429 -2.998 1.00 0.00 H new ATOM 0 HE ARG A 24 -3.201 -11.398 -4.590 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.976 -13.316 -3.527 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -5.893 -14.410 -4.911 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.108 -12.810 -6.361 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -4.279 -14.125 -6.507 1.00 0.00 H new ATOM 352 N THR A 25 -4.526 -11.676 1.036 1.00 0.00 N ATOM 353 CA THR A 25 -4.692 -13.004 1.615 1.00 0.00 C ATOM 354 C THR A 25 -6.166 -13.307 1.867 1.00 0.00 C ATOM 355 O THR A 25 -7.006 -12.408 1.852 1.00 0.00 O ATOM 356 CB THR A 25 -3.907 -13.115 2.923 1.00 0.00 C ATOM 357 OG1 THR A 25 -4.221 -12.039 3.789 1.00 0.00 O ATOM 358 CG2 THR A 25 -2.407 -13.118 2.721 1.00 0.00 C ATOM 0 H THR A 25 -5.308 -11.042 1.203 1.00 0.00 H new ATOM 0 HA THR A 25 -4.305 -13.734 0.904 1.00 0.00 H new ATOM 0 HB THR A 25 -4.202 -14.070 3.357 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.980 -12.278 4.708 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.910 -13.199 3.688 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.126 -13.966 2.096 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.104 -12.191 2.234 1.00 0.00 H new ATOM 366 N SER A 26 -6.472 -14.579 2.098 1.00 0.00 N ATOM 367 CA SER A 26 -7.844 -15.001 2.354 1.00 0.00 C ATOM 368 C SER A 26 -8.185 -14.874 3.836 1.00 0.00 C ATOM 369 O SER A 26 -8.595 -15.843 4.476 1.00 0.00 O ATOM 370 CB SER A 26 -8.050 -16.445 1.890 1.00 0.00 C ATOM 371 OG SER A 26 -8.300 -16.502 0.496 1.00 0.00 O ATOM 0 H SER A 26 -5.788 -15.336 2.113 1.00 0.00 H new ATOM 0 HA SER A 26 -8.511 -14.348 1.791 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.166 -17.037 2.129 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.886 -16.888 2.431 1.00 0.00 H new ATOM 0 HG SER A 26 -8.426 -17.435 0.224 1.00 0.00 H new ATOM 377 N VAL A 27 -8.012 -13.671 4.375 1.00 0.00 N ATOM 378 CA VAL A 27 -8.301 -13.416 5.781 1.00 0.00 C ATOM 379 C VAL A 27 -8.050 -11.954 6.137 1.00 0.00 C ATOM 380 O VAL A 27 -8.797 -11.355 6.911 1.00 0.00 O ATOM 381 CB VAL A 27 -7.452 -14.315 6.702 1.00 0.00 C ATOM 382 CG1 VAL A 27 -5.969 -14.041 6.502 1.00 0.00 C ATOM 383 CG2 VAL A 27 -7.847 -14.117 8.158 1.00 0.00 C ATOM 0 H VAL A 27 -7.673 -12.859 3.860 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.355 -13.647 5.935 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.644 -15.355 6.437 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.388 -14.686 7.161 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.698 -14.243 5.466 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.757 -12.998 6.736 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.236 -14.760 8.791 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.690 -13.076 8.439 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.899 -14.373 8.288 1.00 0.00 H new ATOM 387 N SER A 28 -6.994 -11.386 5.567 1.00 0.00 N ATOM 388 CA SER A 28 -6.642 -9.994 5.822 1.00 0.00 C ATOM 389 C SER A 28 -7.033 -9.108 4.645 1.00 0.00 C ATOM 390 O SER A 28 -8.048 -8.413 4.687 1.00 0.00 O ATOM 391 CB SER A 28 -5.142 -9.868 6.099 1.00 0.00 C ATOM 392 OG SER A 28 -4.802 -10.450 7.346 1.00 0.00 O ATOM 0 H SER A 28 -6.366 -11.868 4.924 1.00 0.00 H new ATOM 0 HA SER A 28 -7.195 -9.660 6.700 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.580 -10.355 5.302 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.856 -8.816 6.095 1.00 0.00 H new ATOM 0 HG SER A 28 -3.838 -10.358 7.498 1.00 0.00 H new ATOM 398 N SER A 29 -6.220 -9.139 3.596 1.00 0.00 N ATOM 399 CA SER A 29 -6.477 -8.340 2.404 1.00 0.00 C ATOM 400 C SER A 29 -6.507 -6.853 2.742 1.00 0.00 C ATOM 401 O SER A 29 -7.576 -6.250 2.843 1.00 0.00 O ATOM 402 CB SER A 29 -7.801 -8.756 1.761 1.00 0.00 C ATOM 403 OG SER A 29 -7.931 -8.210 0.460 1.00 0.00 O ATOM 0 H SER A 29 -5.376 -9.710 3.547 1.00 0.00 H new ATOM 0 HA SER A 29 -5.667 -8.517 1.697 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.858 -9.843 1.710 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.631 -8.422 2.383 1.00 0.00 H new ATOM 0 HG SER A 29 -8.785 -8.492 0.071 1.00 0.00 H new ATOM 409 N HIS A 30 -5.327 -6.267 2.917 1.00 0.00 N ATOM 410 CA HIS A 30 -5.218 -4.850 3.245 1.00 0.00 C ATOM 411 C HIS A 30 -5.277 -3.994 1.984 1.00 0.00 C ATOM 412 O HIS A 30 -5.306 -4.515 0.869 1.00 0.00 O ATOM 413 CB HIS A 30 -3.915 -4.579 3.998 1.00 0.00 C ATOM 414 CG HIS A 30 -4.021 -4.800 5.475 1.00 0.00 C ATOM 415 ND1 HIS A 30 -3.153 -5.607 6.180 1.00 0.00 N ATOM 416 CD2 HIS A 30 -4.901 -4.315 6.383 1.00 0.00 C ATOM 417 CE1 HIS A 30 -3.494 -5.609 7.457 1.00 0.00 C ATOM 418 NE2 HIS A 30 -4.551 -4.832 7.606 1.00 0.00 N ATOM 0 H HIS A 30 -4.433 -6.751 2.837 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.061 -4.584 3.883 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.133 -5.224 3.598 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.606 -3.550 3.814 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.725 -3.646 6.182 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.993 -6.153 8.244 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -5.030 -4.646 8.487 1.00 0.00 H new ATOM 427 N TYR A 31 -5.296 -2.678 2.169 1.00 0.00 N ATOM 428 CA TYR A 31 -5.353 -1.749 1.046 1.00 0.00 C ATOM 429 C TYR A 31 -4.364 -0.604 1.237 1.00 0.00 C ATOM 430 O TYR A 31 -4.068 -0.208 2.365 1.00 0.00 O ATOM 431 CB TYR A 31 -6.769 -1.194 0.886 1.00 0.00 C ATOM 432 CG TYR A 31 -7.850 -2.246 1.000 1.00 0.00 C ATOM 433 CD1 TYR A 31 -8.936 -2.065 1.847 1.00 0.00 C ATOM 434 CD2 TYR A 31 -7.783 -3.420 0.260 1.00 0.00 C ATOM 435 CE1 TYR A 31 -9.925 -3.024 1.954 1.00 0.00 C ATOM 436 CE2 TYR A 31 -8.769 -4.384 0.361 1.00 0.00 C ATOM 437 CZ TYR A 31 -9.837 -4.181 1.209 1.00 0.00 C ATOM 438 OH TYR A 31 -10.820 -5.138 1.313 1.00 0.00 O ATOM 0 H TYR A 31 -5.273 -2.231 3.086 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.081 -2.294 0.142 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.938 -0.429 1.644 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.851 -0.705 -0.085 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -9.009 -1.160 2.432 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -6.947 -3.582 -0.405 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.763 -2.868 2.618 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -8.703 -5.291 -0.221 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.608 -5.890 0.722 1.00 0.00 H new ATOM 448 N CYS A 32 -3.857 -0.075 0.129 1.00 0.00 N ATOM 449 CA CYS A 32 -2.902 1.026 0.174 1.00 0.00 C ATOM 450 C CYS A 32 -3.620 2.362 0.332 1.00 0.00 C ATOM 451 O CYS A 32 -4.635 2.614 -0.317 1.00 0.00 O ATOM 452 CB CYS A 32 -2.047 1.040 -1.094 1.00 0.00 C ATOM 453 SG CYS A 32 -1.200 -0.536 -1.438 1.00 0.00 S ATOM 0 H CYS A 32 -4.092 -0.391 -0.812 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.255 0.877 1.038 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.681 1.292 -1.944 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.301 1.830 -1.007 1.00 0.00 H new ATOM 458 N THR A 33 -3.086 3.216 1.200 1.00 0.00 N ATOM 459 CA THR A 33 -3.676 4.527 1.443 1.00 0.00 C ATOM 460 C THR A 33 -3.616 5.392 0.189 1.00 0.00 C ATOM 461 O THR A 33 -4.476 6.245 -0.031 1.00 0.00 O ATOM 462 CB THR A 33 -2.955 5.228 2.595 1.00 0.00 C ATOM 463 OG1 THR A 33 -1.641 5.596 2.215 1.00 0.00 O ATOM 464 CG2 THR A 33 -2.850 4.377 3.842 1.00 0.00 C ATOM 0 H THR A 33 -2.246 3.023 1.746 1.00 0.00 H new ATOM 0 HA THR A 33 -4.722 4.382 1.712 1.00 0.00 H new ATOM 0 HB THR A 33 -3.561 6.105 2.823 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.197 6.044 2.965 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.328 4.934 4.620 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.850 4.117 4.190 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.297 3.466 3.615 1.00 0.00 H new ATOM 472 N GLY A 34 -2.594 5.168 -0.631 1.00 0.00 N ATOM 473 CA GLY A 34 -2.441 5.935 -1.853 1.00 0.00 C ATOM 474 C GLY A 34 -1.490 7.104 -1.689 1.00 0.00 C ATOM 475 O GLY A 34 -0.867 7.546 -2.655 1.00 0.00 O ATOM 0 H GLY A 34 -1.869 4.469 -0.471 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.075 5.282 -2.645 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.416 6.305 -2.170 1.00 0.00 H new ATOM 479 N ARG A 35 -1.378 7.607 -0.464 1.00 0.00 N ATOM 480 CA ARG A 35 -0.496 8.732 -0.177 1.00 0.00 C ATOM 481 C ARG A 35 0.882 8.246 0.262 1.00 0.00 C ATOM 482 O ARG A 35 1.891 8.910 0.020 1.00 0.00 O ATOM 483 CB ARG A 35 -1.105 9.621 0.909 1.00 0.00 C ATOM 484 CG ARG A 35 -2.433 10.244 0.511 1.00 0.00 C ATOM 485 CD ARG A 35 -3.607 9.436 1.038 1.00 0.00 C ATOM 486 NE ARG A 35 -4.813 9.637 0.237 1.00 0.00 N ATOM 487 CZ ARG A 35 -6.028 9.250 0.618 1.00 0.00 C ATOM 488 NH1 ARG A 35 -6.204 8.643 1.785 1.00 0.00 N ATOM 489 NH2 ARG A 35 -7.071 9.471 -0.171 1.00 0.00 N ATOM 0 H ARG A 35 -1.887 7.253 0.346 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.382 9.314 -1.092 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.247 9.030 1.814 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.400 10.415 1.155 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.488 11.262 0.896 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.494 10.310 -0.575 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.346 8.378 1.042 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.807 9.719 2.072 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.718 10.101 -0.666 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.405 8.471 2.396 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.138 8.349 2.071 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.941 9.937 -1.069 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.003 9.175 0.120 1.00 0.00 H new ATOM 503 N SER A 36 0.918 7.086 0.908 1.00 0.00 N ATOM 504 CA SER A 36 2.173 6.513 1.380 1.00 0.00 C ATOM 505 C SER A 36 2.218 5.010 1.121 1.00 0.00 C ATOM 506 O SER A 36 1.181 4.359 1.000 1.00 0.00 O ATOM 507 CB SER A 36 2.355 6.790 2.874 1.00 0.00 C ATOM 508 OG SER A 36 3.724 6.759 3.236 1.00 0.00 O ATOM 0 H SER A 36 0.093 6.524 1.117 1.00 0.00 H new ATOM 0 HA SER A 36 2.987 6.983 0.828 1.00 0.00 H new ATOM 0 HB2 SER A 36 1.933 7.764 3.120 1.00 0.00 H new ATOM 0 HB3 SER A 36 1.806 6.048 3.454 1.00 0.00 H new ATOM 0 HG SER A 36 3.813 6.941 4.195 1.00 0.00 H new ATOM 514 N CYS A 37 3.428 4.466 1.039 1.00 0.00 N ATOM 515 CA CYS A 37 3.611 3.040 0.795 1.00 0.00 C ATOM 516 C CYS A 37 3.243 2.221 2.029 1.00 0.00 C ATOM 517 O CYS A 37 2.895 1.045 1.924 1.00 0.00 O ATOM 518 CB CYS A 37 5.058 2.752 0.393 1.00 0.00 C ATOM 519 SG CYS A 37 5.613 3.658 -1.087 1.00 0.00 S ATOM 0 H CYS A 37 4.297 4.991 1.138 1.00 0.00 H new ATOM 0 HA CYS A 37 2.948 2.751 -0.020 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.713 3.004 1.227 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.168 1.682 0.214 1.00 0.00 H new ATOM 524 N GLU A 38 3.324 2.848 3.200 1.00 0.00 N ATOM 525 CA GLU A 38 3.000 2.175 4.453 1.00 0.00 C ATOM 526 C GLU A 38 1.591 1.591 4.415 1.00 0.00 C ATOM 527 O GLU A 38 0.625 2.292 4.113 1.00 0.00 O ATOM 528 CB GLU A 38 3.129 3.148 5.626 1.00 0.00 C ATOM 529 CG GLU A 38 3.621 2.495 6.908 1.00 0.00 C ATOM 530 CD GLU A 38 5.133 2.427 6.984 1.00 0.00 C ATOM 531 OE1 GLU A 38 5.731 1.642 6.218 1.00 0.00 O ATOM 532 OE2 GLU A 38 5.720 3.159 7.808 1.00 0.00 O ATOM 0 H GLU A 38 3.611 3.821 3.306 1.00 0.00 H new ATOM 0 HA GLU A 38 3.707 1.356 4.587 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.815 3.948 5.349 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.159 3.610 5.812 1.00 0.00 H new ATOM 0 HG2 GLU A 38 3.243 3.053 7.764 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.212 1.487 6.978 1.00 0.00 H new ATOM 539 N CYS A 39 1.482 0.303 4.724 1.00 0.00 N ATOM 540 CA CYS A 39 0.192 -0.377 4.726 1.00 0.00 C ATOM 541 C CYS A 39 -0.312 -0.584 6.153 1.00 0.00 C ATOM 542 O CYS A 39 0.036 -1.568 6.805 1.00 0.00 O ATOM 543 CB CYS A 39 0.304 -1.727 4.013 1.00 0.00 C ATOM 544 SG CYS A 39 -1.255 -2.304 3.266 1.00 0.00 S ATOM 0 H CYS A 39 2.272 -0.291 4.976 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.523 0.251 4.194 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.062 -1.653 3.234 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.652 -2.475 4.726 1.00 0.00 H new ATOM 549 N PRO A 40 -1.143 0.345 6.661 1.00 0.00 N ATOM 550 CA PRO A 40 -1.690 0.254 8.018 1.00 0.00 C ATOM 551 C PRO A 40 -2.668 -0.906 8.172 1.00 0.00 C ATOM 552 O PRO A 40 -3.319 -1.315 7.210 1.00 0.00 O ATOM 553 CB PRO A 40 -2.413 1.591 8.206 1.00 0.00 C ATOM 554 CG PRO A 40 -2.733 2.048 6.825 1.00 0.00 C ATOM 555 CD PRO A 40 -1.613 1.552 5.955 1.00 0.00 C ATOM 0 HA PRO A 40 -0.910 0.070 8.757 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.317 1.471 8.803 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -1.782 2.312 8.725 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -3.691 1.648 6.494 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -2.809 3.134 6.781 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.959 1.320 4.948 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.821 2.294 5.857 1.00 0.00 H new ATOM 563 N SER A 41 -2.765 -1.433 9.388 1.00 0.00 N ATOM 564 CA SER A 41 -3.663 -2.547 9.670 1.00 0.00 C ATOM 565 C SER A 41 -5.112 -2.167 9.383 1.00 0.00 C ATOM 566 O SER A 41 -5.927 -3.016 9.022 1.00 0.00 O ATOM 567 CB SER A 41 -3.519 -2.990 11.127 1.00 0.00 C ATOM 568 OG SER A 41 -2.167 -2.928 11.548 1.00 0.00 O ATOM 0 H SER A 41 -2.233 -1.106 10.194 1.00 0.00 H new ATOM 0 HA SER A 41 -3.388 -3.375 9.016 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.132 -2.354 11.766 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.892 -4.008 11.239 1.00 0.00 H new ATOM 0 HG SER A 41 -2.102 -3.214 12.483 1.00 0.00 H new ATOM 574 N TYR A 42 -5.427 -0.886 9.547 1.00 0.00 N ATOM 575 CA TYR A 42 -6.779 -0.394 9.306 1.00 0.00 C ATOM 576 C TYR A 42 -6.804 0.573 8.124 1.00 0.00 C ATOM 577 O TYR A 42 -6.695 1.786 8.302 1.00 0.00 O ATOM 578 CB TYR A 42 -7.323 0.297 10.557 1.00 0.00 C ATOM 579 CG TYR A 42 -7.239 -0.554 11.804 1.00 0.00 C ATOM 580 CD1 TYR A 42 -6.043 -0.690 12.496 1.00 0.00 C ATOM 581 CD2 TYR A 42 -8.358 -1.221 12.289 1.00 0.00 C ATOM 582 CE1 TYR A 42 -5.962 -1.468 13.636 1.00 0.00 C ATOM 583 CE2 TYR A 42 -8.285 -1.999 13.429 1.00 0.00 C ATOM 584 CZ TYR A 42 -7.086 -2.120 14.098 1.00 0.00 C ATOM 585 OH TYR A 42 -7.010 -2.894 15.233 1.00 0.00 O ATOM 0 H TYR A 42 -4.765 -0.170 9.846 1.00 0.00 H new ATOM 0 HA TYR A 42 -7.413 -1.248 9.067 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -6.770 1.222 10.721 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -8.363 0.574 10.386 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -5.161 -0.180 12.138 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -9.299 -1.130 11.767 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -5.024 -1.565 14.162 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -9.164 -2.510 13.794 1.00 0.00 H new ATOM 0 HH TYR A 42 -7.889 -3.283 15.423 1.00 0.00 H new