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 Set 1.1: A 20 THR OG1 : rot 180:sc=-0.00488 USER MOD Set 1.2: A 21 THR OG1 : rot 180:sc= 0.0689 USER MOD Single : A 5 THR OG1 : rot -18:sc= -2.5 USER MOD Single : A 6 THR OG1 : rot 180:sc=-0.00154 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.13) 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 25 THR OG1 : rot 180:sc= 0.00847 USER MOD Single : A 26 SER OG : rot 52:sc= 1.21 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= -0.0522 X(o=-0.052,f=-0.045) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -71:sc= 0.0399 USER MOD Single : A 36 SER OG : rot 180:sc=-0.00216 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 11.172 8.649 -4.067 1.00 0.00 N ATOM 43 CA CYS A 4 10.707 7.350 -4.538 1.00 0.00 C ATOM 44 C CYS A 4 10.611 6.356 -3.385 1.00 0.00 C ATOM 45 O CYS A 4 11.623 5.968 -2.802 1.00 0.00 O ATOM 46 CB CYS A 4 11.646 6.810 -5.619 1.00 0.00 C ATOM 47 SG CYS A 4 10.788 6.081 -7.052 1.00 0.00 S ATOM 0 HA CYS A 4 9.712 7.480 -4.964 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.287 7.620 -5.966 1.00 0.00 H new ATOM 0 HB3 CYS A 4 12.297 6.056 -5.176 1.00 0.00 H new ATOM 52 N THR A 5 9.388 5.948 -3.062 1.00 0.00 N ATOM 53 CA THR A 5 9.160 4.999 -1.979 1.00 0.00 C ATOM 54 C THR A 5 9.052 3.575 -2.516 1.00 0.00 C ATOM 55 O THR A 5 8.504 3.347 -3.594 1.00 0.00 O ATOM 56 CB THR A 5 7.888 5.364 -1.212 1.00 0.00 C ATOM 57 OG1 THR A 5 6.744 5.202 -2.031 1.00 0.00 O ATOM 58 CG2 THR A 5 7.887 6.788 -0.699 1.00 0.00 C ATOM 0 H THR A 5 8.540 6.260 -3.535 1.00 0.00 H new ATOM 0 HA THR A 5 10.012 5.049 -1.301 1.00 0.00 H new ATOM 0 HB THR A 5 7.861 4.687 -0.358 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.017 5.175 -2.972 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.957 6.982 -0.165 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.730 6.932 -0.024 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.973 7.477 -1.539 1.00 0.00 H new ATOM 66 N THR A 6 9.579 2.621 -1.755 1.00 0.00 N ATOM 67 CA THR A 6 9.542 1.218 -2.153 1.00 0.00 C ATOM 68 C THR A 6 9.021 0.346 -1.015 1.00 0.00 C ATOM 69 O THR A 6 9.494 0.439 0.118 1.00 0.00 O ATOM 70 CB THR A 6 10.935 0.749 -2.574 1.00 0.00 C ATOM 71 OG1 THR A 6 11.776 0.597 -1.444 1.00 0.00 O ATOM 72 CG2 THR A 6 11.622 1.697 -3.533 1.00 0.00 C ATOM 0 H THR A 6 10.036 2.794 -0.860 1.00 0.00 H new ATOM 0 HA THR A 6 8.864 1.123 -3.001 1.00 0.00 H new ATOM 0 HB THR A 6 10.778 -0.203 -3.080 1.00 0.00 H new ATOM 0 HG1 THR A 6 12.662 0.295 -1.734 1.00 0.00 H new ATOM 0 HG21 THR A 6 12.606 1.304 -3.791 1.00 0.00 H new ATOM 0 HG22 THR A 6 11.022 1.797 -4.438 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.734 2.674 -3.062 1.00 0.00 H new ATOM 80 N GLY A 7 8.044 -0.502 -1.323 1.00 0.00 N ATOM 81 CA GLY A 7 7.478 -1.376 -0.313 1.00 0.00 C ATOM 82 C GLY A 7 6.614 -2.473 -0.908 1.00 0.00 C ATOM 83 O GLY A 7 6.813 -2.868 -2.057 1.00 0.00 O ATOM 0 H GLY A 7 7.635 -0.599 -2.253 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.284 -1.827 0.265 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.881 -0.784 0.381 1.00 0.00 H new ATOM 87 N PRO A 8 5.639 -2.990 -0.141 1.00 0.00 N ATOM 88 CA PRO A 8 4.746 -4.055 -0.608 1.00 0.00 C ATOM 89 C PRO A 8 3.696 -3.551 -1.593 1.00 0.00 C ATOM 90 O PRO A 8 3.367 -4.231 -2.565 1.00 0.00 O ATOM 91 CB PRO A 8 4.079 -4.539 0.679 1.00 0.00 C ATOM 92 CG PRO A 8 4.082 -3.348 1.573 1.00 0.00 C ATOM 93 CD PRO A 8 5.334 -2.580 1.244 1.00 0.00 C ATOM 0 HA PRO A 8 5.287 -4.832 -1.148 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.065 -4.892 0.492 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.629 -5.369 1.123 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.195 -2.736 1.409 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.073 -3.648 2.621 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.175 -1.504 1.318 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.148 -2.830 1.925 1.00 0.00 H new ATOM 101 N CYS A 9 3.170 -2.358 -1.336 1.00 0.00 N ATOM 102 CA CYS A 9 2.154 -1.769 -2.201 1.00 0.00 C ATOM 103 C CYS A 9 2.790 -1.100 -3.416 1.00 0.00 C ATOM 104 O CYS A 9 2.721 -1.619 -4.530 1.00 0.00 O ATOM 105 CB CYS A 9 1.315 -0.754 -1.422 1.00 0.00 C ATOM 106 SG CYS A 9 -0.003 0.032 -2.403 1.00 0.00 S ATOM 0 H CYS A 9 3.430 -1.780 -0.537 1.00 0.00 H new ATOM 0 HA CYS A 9 1.505 -2.571 -2.552 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.865 -1.253 -0.564 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.974 0.022 -1.031 1.00 0.00 H new ATOM 111 N CYS A 10 3.407 0.057 -3.195 1.00 0.00 N ATOM 112 CA CYS A 10 4.054 0.800 -4.271 1.00 0.00 C ATOM 113 C CYS A 10 5.049 -0.079 -5.026 1.00 0.00 C ATOM 114 O CYS A 10 5.653 -0.985 -4.452 1.00 0.00 O ATOM 115 CB CYS A 10 4.764 2.037 -3.711 1.00 0.00 C ATOM 116 SG CYS A 10 6.263 1.670 -2.739 1.00 0.00 S ATOM 0 H CYS A 10 3.472 0.501 -2.279 1.00 0.00 H new ATOM 0 HA CYS A 10 3.282 1.119 -4.971 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.034 2.692 -4.539 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.065 2.589 -3.083 1.00 0.00 H new ATOM 121 N ARG A 11 5.214 0.197 -6.316 1.00 0.00 N ATOM 122 CA ARG A 11 6.136 -0.568 -7.149 1.00 0.00 C ATOM 123 C ARG A 11 7.579 -0.344 -6.709 1.00 0.00 C ATOM 124 O ARG A 11 7.834 0.229 -5.650 1.00 0.00 O ATOM 125 CB ARG A 11 5.969 -0.177 -8.619 1.00 0.00 C ATOM 126 CG ARG A 11 6.066 -1.354 -9.576 1.00 0.00 C ATOM 127 CD ARG A 11 5.104 -1.203 -10.744 1.00 0.00 C ATOM 128 NE ARG A 11 5.645 -1.774 -11.975 1.00 0.00 N ATOM 129 CZ ARG A 11 6.719 -1.299 -12.603 1.00 0.00 C ATOM 130 NH1 ARG A 11 7.369 -0.248 -12.120 1.00 0.00 N ATOM 131 NH2 ARG A 11 7.144 -1.878 -13.718 1.00 0.00 N ATOM 0 H ARG A 11 4.722 0.944 -6.807 1.00 0.00 H new ATOM 0 HA ARG A 11 5.902 -1.626 -7.033 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.002 0.308 -8.750 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.732 0.557 -8.880 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.086 -1.436 -9.952 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.848 -2.278 -9.041 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.160 -1.691 -10.502 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.886 -0.147 -10.900 1.00 0.00 H new ATOM 0 HE ARG A 11 5.173 -2.584 -12.377 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.047 0.201 -11.263 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.191 0.111 -12.606 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.648 -2.686 -14.094 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.966 -1.515 -14.200 1.00 0.00 H new ATOM 145 N GLN A 12 8.521 -0.800 -7.530 1.00 0.00 N ATOM 146 CA GLN A 12 9.939 -0.649 -7.225 1.00 0.00 C ATOM 147 C GLN A 12 10.309 0.823 -7.070 1.00 0.00 C ATOM 148 O GLN A 12 11.206 1.170 -6.302 1.00 0.00 O ATOM 149 CB GLN A 12 10.789 -1.287 -8.325 1.00 0.00 C ATOM 150 CG GLN A 12 12.194 -1.653 -7.873 1.00 0.00 C ATOM 151 CD GLN A 12 13.243 -1.340 -8.922 1.00 0.00 C ATOM 152 OE1 GLN A 12 13.029 -1.556 -10.115 1.00 0.00 O ATOM 153 NE2 GLN A 12 14.386 -0.828 -8.481 1.00 0.00 N ATOM 0 H GLN A 12 8.327 -1.277 -8.411 1.00 0.00 H new ATOM 0 HA GLN A 12 10.138 -1.156 -6.281 1.00 0.00 H new ATOM 0 HB2 GLN A 12 10.287 -2.185 -8.686 1.00 0.00 H new ATOM 0 HB3 GLN A 12 10.855 -0.598 -9.167 1.00 0.00 H new ATOM 0 HG2 GLN A 12 12.429 -1.112 -6.956 1.00 0.00 H new ATOM 0 HG3 GLN A 12 12.230 -2.716 -7.634 1.00 0.00 H new ATOM 0 HE21 GLN A 12 14.521 -0.665 -7.483 1.00 0.00 H new ATOM 0 HE22 GLN A 12 15.129 -0.597 -9.140 1.00 0.00 H new ATOM 162 N CYS A 13 9.612 1.684 -7.804 1.00 0.00 N ATOM 163 CA CYS A 13 9.868 3.118 -7.748 1.00 0.00 C ATOM 164 C CYS A 13 8.671 3.905 -8.272 1.00 0.00 C ATOM 165 O CYS A 13 8.830 4.946 -8.909 1.00 0.00 O ATOM 166 CB CYS A 13 11.117 3.468 -8.559 1.00 0.00 C ATOM 167 SG CYS A 13 12.144 4.777 -7.815 1.00 0.00 S ATOM 0 H CYS A 13 8.866 1.413 -8.444 1.00 0.00 H new ATOM 0 HA CYS A 13 10.032 3.391 -6.706 1.00 0.00 H new ATOM 0 HB2 CYS A 13 11.723 2.570 -8.679 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.813 3.783 -9.557 1.00 0.00 H new ATOM 172 N LYS A 14 7.472 3.400 -7.999 1.00 0.00 N ATOM 173 CA LYS A 14 6.247 4.055 -8.443 1.00 0.00 C ATOM 174 C LYS A 14 5.148 3.920 -7.394 1.00 0.00 C ATOM 175 O LYS A 14 4.671 2.819 -7.118 1.00 0.00 O ATOM 176 CB LYS A 14 5.777 3.459 -9.771 1.00 0.00 C ATOM 177 CG LYS A 14 5.023 4.445 -10.647 1.00 0.00 C ATOM 178 CD LYS A 14 3.523 4.367 -10.411 1.00 0.00 C ATOM 179 CE LYS A 14 2.812 5.606 -10.930 1.00 0.00 C ATOM 180 NZ LYS A 14 1.444 5.294 -11.428 1.00 0.00 N ATOM 0 H LYS A 14 7.323 2.539 -7.472 1.00 0.00 H new ATOM 0 HA LYS A 14 6.462 5.114 -8.585 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.642 3.087 -10.319 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.135 2.602 -9.568 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.372 5.457 -10.442 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.238 4.240 -11.696 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.122 3.482 -10.905 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.327 4.253 -9.345 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.748 6.348 -10.134 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.398 6.051 -11.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.993 6.165 -11.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.506 4.605 -12.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.876 4.893 -10.654 1.00 0.00 H new ATOM 194 N LEU A 15 4.751 5.047 -6.812 1.00 0.00 N ATOM 195 CA LEU A 15 3.708 5.054 -5.793 1.00 0.00 C ATOM 196 C LEU A 15 2.396 4.514 -6.353 1.00 0.00 C ATOM 197 O LEU A 15 2.004 4.844 -7.472 1.00 0.00 O ATOM 198 CB LEU A 15 3.501 6.471 -5.254 1.00 0.00 C ATOM 199 CG LEU A 15 3.176 6.556 -3.762 1.00 0.00 C ATOM 200 CD1 LEU A 15 4.234 5.833 -2.943 1.00 0.00 C ATOM 201 CD2 LEU A 15 3.060 8.009 -3.325 1.00 0.00 C ATOM 0 H LEU A 15 5.136 5.967 -7.029 1.00 0.00 H new ATOM 0 HA LEU A 15 4.028 4.406 -4.977 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.403 7.052 -5.447 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.693 6.942 -5.814 1.00 0.00 H new ATOM 0 HG LEU A 15 2.217 6.067 -3.589 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.986 5.904 -1.884 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.269 4.784 -3.238 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.207 6.292 -3.119 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.828 8.051 -2.261 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.004 8.522 -3.512 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.265 8.496 -3.889 1.00 0.00 H new ATOM 213 N LYS A 16 1.722 3.681 -5.566 1.00 0.00 N ATOM 214 CA LYS A 16 0.454 3.094 -5.982 1.00 0.00 C ATOM 215 C LYS A 16 -0.692 4.086 -5.798 1.00 0.00 C ATOM 216 O LYS A 16 -0.563 5.066 -5.064 1.00 0.00 O ATOM 217 CB LYS A 16 0.174 1.819 -5.184 1.00 0.00 C ATOM 218 CG LYS A 16 0.769 0.568 -5.808 1.00 0.00 C ATOM 219 CD LYS A 16 -0.268 -0.205 -6.607 1.00 0.00 C ATOM 220 CE LYS A 16 0.175 -1.638 -6.856 1.00 0.00 C ATOM 221 NZ LYS A 16 -0.930 -2.475 -7.400 1.00 0.00 N ATOM 0 H LYS A 16 2.033 3.398 -4.637 1.00 0.00 H new ATOM 0 HA LYS A 16 0.527 2.844 -7.040 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.572 1.937 -4.176 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.904 1.690 -5.088 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.599 0.844 -6.459 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.177 -0.071 -5.025 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.217 -0.204 -6.070 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.441 0.294 -7.560 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.012 -1.643 -7.555 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.535 -2.074 -5.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.587 -3.444 -7.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.719 -2.492 -6.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.257 -2.074 -8.302 1.00 0.00 H new ATOM 235 N PRO A 17 -1.833 3.844 -6.466 1.00 0.00 N ATOM 236 CA PRO A 17 -3.004 4.722 -6.372 1.00 0.00 C ATOM 237 C PRO A 17 -3.627 4.709 -4.980 1.00 0.00 C ATOM 238 O PRO A 17 -3.827 3.647 -4.389 1.00 0.00 O ATOM 239 CB PRO A 17 -3.978 4.137 -7.398 1.00 0.00 C ATOM 240 CG PRO A 17 -3.562 2.715 -7.553 1.00 0.00 C ATOM 241 CD PRO A 17 -2.071 2.699 -7.363 1.00 0.00 C ATOM 0 HA PRO A 17 -2.745 5.764 -6.560 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.009 4.212 -7.052 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.921 4.671 -8.346 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.056 2.081 -6.817 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.835 2.333 -8.537 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.732 1.763 -6.920 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.543 2.813 -8.310 1.00 0.00 H new ATOM 249 N ALA A 18 -3.930 5.894 -4.461 1.00 0.00 N ATOM 250 CA ALA A 18 -4.530 6.019 -3.138 1.00 0.00 C ATOM 251 C ALA A 18 -5.866 5.288 -3.071 1.00 0.00 C ATOM 252 O ALA A 18 -6.846 5.708 -3.686 1.00 0.00 O ATOM 253 CB ALA A 18 -4.709 7.485 -2.777 1.00 0.00 C ATOM 0 H ALA A 18 -3.770 6.782 -4.937 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.857 5.558 -2.415 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.158 7.564 -1.787 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.738 7.981 -2.776 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.359 7.963 -3.509 1.00 0.00 H new ATOM 259 N GLY A 19 -5.898 4.192 -2.320 1.00 0.00 N ATOM 260 CA GLY A 19 -7.120 3.420 -2.186 1.00 0.00 C ATOM 261 C GLY A 19 -7.042 2.083 -2.896 1.00 0.00 C ATOM 262 O GLY A 19 -8.030 1.612 -3.459 1.00 0.00 O ATOM 0 H GLY A 19 -5.100 3.825 -1.802 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.328 3.255 -1.129 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.955 3.994 -2.589 1.00 0.00 H new ATOM 266 N THR A 20 -5.863 1.469 -2.870 1.00 0.00 N ATOM 267 CA THR A 20 -5.659 0.178 -3.516 1.00 0.00 C ATOM 268 C THR A 20 -5.101 -0.841 -2.527 1.00 0.00 C ATOM 269 O THR A 20 -4.617 -0.480 -1.455 1.00 0.00 O ATOM 270 CB THR A 20 -4.712 0.324 -4.710 1.00 0.00 C ATOM 271 OG1 THR A 20 -4.707 -0.856 -5.494 1.00 0.00 O ATOM 272 CG2 THR A 20 -3.280 0.617 -4.312 1.00 0.00 C ATOM 0 H THR A 20 -5.035 1.845 -2.408 1.00 0.00 H new ATOM 0 HA THR A 20 -6.625 -0.180 -3.872 1.00 0.00 H new ATOM 0 HB THR A 20 -5.094 1.174 -5.276 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.097 -0.742 -6.253 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.665 0.708 -5.207 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.242 1.550 -3.750 1.00 0.00 H new ATOM 0 HG23 THR A 20 -2.901 -0.196 -3.692 1.00 0.00 H new ATOM 280 N THR A 21 -5.173 -2.116 -2.895 1.00 0.00 N ATOM 281 CA THR A 21 -4.675 -3.186 -2.041 1.00 0.00 C ATOM 282 C THR A 21 -3.184 -3.014 -1.763 1.00 0.00 C ATOM 283 O THR A 21 -2.423 -2.604 -2.639 1.00 0.00 O ATOM 284 CB THR A 21 -4.930 -4.545 -2.693 1.00 0.00 C ATOM 285 OG1 THR A 21 -4.933 -4.431 -4.105 1.00 0.00 O ATOM 286 CG2 THR A 21 -6.246 -5.168 -2.280 1.00 0.00 C ATOM 0 H THR A 21 -5.572 -2.433 -3.779 1.00 0.00 H new ATOM 0 HA THR A 21 -5.210 -3.138 -1.092 1.00 0.00 H new ATOM 0 HB THR A 21 -4.119 -5.187 -2.351 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.096 -5.311 -4.504 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.365 -6.130 -2.778 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.256 -5.315 -1.200 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.066 -4.508 -2.564 1.00 0.00 H new ATOM 294 N CYS A 22 -2.776 -3.331 -0.539 1.00 0.00 N ATOM 295 CA CYS A 22 -1.376 -3.212 -0.145 1.00 0.00 C ATOM 296 C CYS A 22 -0.703 -4.580 -0.116 1.00 0.00 C ATOM 297 O CYS A 22 0.455 -4.722 -0.510 1.00 0.00 O ATOM 298 CB CYS A 22 -1.265 -2.547 1.228 1.00 0.00 C ATOM 299 SG CYS A 22 -1.114 -0.733 1.166 1.00 0.00 S ATOM 0 H CYS A 22 -3.394 -3.672 0.197 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.868 -2.591 -0.883 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.144 -2.808 1.818 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.399 -2.955 1.749 1.00 0.00 H new ATOM 304 N TRP A 23 -1.436 -5.584 0.353 1.00 0.00 N ATOM 305 CA TRP A 23 -0.911 -6.942 0.434 1.00 0.00 C ATOM 306 C TRP A 23 -1.986 -7.912 0.917 1.00 0.00 C ATOM 307 O TRP A 23 -1.892 -8.465 2.013 1.00 0.00 O ATOM 308 CB TRP A 23 0.297 -6.989 1.372 1.00 0.00 C ATOM 309 CG TRP A 23 0.933 -8.343 1.456 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.580 -9.008 0.455 1.00 0.00 C ATOM 311 CD2 TRP A 23 0.981 -9.198 2.604 1.00 0.00 C ATOM 312 NE1 TRP A 23 2.028 -10.225 0.910 1.00 0.00 N ATOM 313 CE2 TRP A 23 1.672 -10.365 2.226 1.00 0.00 C ATOM 314 CE3 TRP A 23 0.507 -9.090 3.914 1.00 0.00 C ATOM 315 CZ2 TRP A 23 1.901 -11.415 3.112 1.00 0.00 C ATOM 316 CZ3 TRP A 23 0.734 -10.133 4.793 1.00 0.00 C ATOM 317 CH2 TRP A 23 1.426 -11.282 4.388 1.00 0.00 C ATOM 0 H TRP A 23 -2.396 -5.483 0.683 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.597 -7.245 -0.565 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.040 -6.267 1.032 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -0.015 -6.680 2.370 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.720 -8.633 -0.548 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.542 -10.912 0.358 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -0.027 -8.208 4.234 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 2.434 -12.302 2.803 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 0.372 -10.061 5.808 1.00 0.00 H new ATOM 0 HH2 TRP A 23 1.588 -12.079 5.098 1.00 0.00 H new ATOM 328 N ARG A 24 -3.008 -8.112 0.092 1.00 0.00 N ATOM 329 CA ARG A 24 -4.102 -9.014 0.434 1.00 0.00 C ATOM 330 C ARG A 24 -3.588 -10.433 0.658 1.00 0.00 C ATOM 331 O ARG A 24 -2.921 -11.006 -0.203 1.00 0.00 O ATOM 332 CB ARG A 24 -5.158 -9.011 -0.673 1.00 0.00 C ATOM 333 CG ARG A 24 -4.589 -9.276 -2.057 1.00 0.00 C ATOM 334 CD ARG A 24 -5.692 -9.520 -3.075 1.00 0.00 C ATOM 335 NE ARG A 24 -5.167 -10.024 -4.341 1.00 0.00 N ATOM 336 CZ ARG A 24 -4.599 -9.255 -5.268 1.00 0.00 C ATOM 337 NH1 ARG A 24 -4.481 -7.947 -5.073 1.00 0.00 N ATOM 338 NH2 ARG A 24 -4.148 -9.794 -6.392 1.00 0.00 N ATOM 0 H ARG A 24 -3.102 -7.662 -0.818 1.00 0.00 H new ATOM 0 HA ARG A 24 -4.555 -8.660 1.360 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.911 -9.767 -0.448 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -5.666 -8.047 -0.677 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.983 -8.426 -2.372 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.928 -10.142 -2.020 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.408 -10.235 -2.669 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -6.234 -8.591 -3.252 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.240 -11.024 -4.526 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -4.826 -7.527 -4.210 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -4.045 -7.362 -5.786 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -4.236 -10.798 -6.547 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -3.713 -9.204 -7.102 1.00 0.00 H new ATOM 352 N THR A 25 -3.904 -10.993 1.821 1.00 0.00 N ATOM 353 CA THR A 25 -3.475 -12.345 2.160 1.00 0.00 C ATOM 354 C THR A 25 -4.663 -13.300 2.191 1.00 0.00 C ATOM 355 O THR A 25 -4.537 -14.477 1.850 1.00 0.00 O ATOM 356 CB THR A 25 -2.764 -12.353 3.514 1.00 0.00 C ATOM 357 OG1 THR A 25 -3.262 -11.321 4.348 1.00 0.00 O ATOM 358 CG2 THR A 25 -1.265 -12.171 3.404 1.00 0.00 C ATOM 0 H THR A 25 -4.456 -10.532 2.544 1.00 0.00 H new ATOM 0 HA THR A 25 -2.780 -12.682 1.391 1.00 0.00 H new ATOM 0 HB THR A 25 -2.964 -13.336 3.940 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.796 -11.344 5.210 1.00 0.00 H new ATOM 0 HG21 THR A 25 -0.823 -12.186 4.400 1.00 0.00 H new ATOM 0 HG22 THR A 25 -0.843 -12.980 2.807 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.049 -11.216 2.925 1.00 0.00 H new ATOM 366 N SER A 26 -5.818 -12.786 2.602 1.00 0.00 N ATOM 367 CA SER A 26 -7.032 -13.592 2.677 1.00 0.00 C ATOM 368 C SER A 26 -8.215 -12.753 3.147 1.00 0.00 C ATOM 369 O SER A 26 -9.335 -12.913 2.662 1.00 0.00 O ATOM 370 CB SER A 26 -6.825 -14.778 3.622 1.00 0.00 C ATOM 371 OG SER A 26 -6.347 -15.913 2.921 1.00 0.00 O ATOM 0 H SER A 26 -5.939 -11.815 2.888 1.00 0.00 H new ATOM 0 HA SER A 26 -7.251 -13.967 1.677 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.116 -14.505 4.403 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.766 -15.022 4.116 1.00 0.00 H new ATOM 0 HG SER A 26 -5.560 -15.664 2.392 1.00 0.00 H new ATOM 377 N VAL A 27 -7.957 -11.859 4.095 1.00 0.00 N ATOM 378 CA VAL A 27 -8.999 -10.993 4.632 1.00 0.00 C ATOM 379 C VAL A 27 -8.420 -9.666 5.112 1.00 0.00 C ATOM 380 O VAL A 27 -8.972 -8.600 4.839 1.00 0.00 O ATOM 381 CB VAL A 27 -9.749 -11.671 5.797 1.00 0.00 C ATOM 382 CG1 VAL A 27 -8.802 -11.955 6.954 1.00 0.00 C ATOM 383 CG2 VAL A 27 -10.921 -10.813 6.253 1.00 0.00 C ATOM 0 H VAL A 27 -7.035 -11.715 4.507 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.702 -10.804 3.821 1.00 0.00 H new ATOM 0 HB VAL A 27 -10.144 -12.623 5.442 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.351 -12.433 7.765 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.004 -12.616 6.617 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -8.372 -11.019 7.310 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -11.437 -11.309 7.075 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -10.553 -9.843 6.588 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -11.613 -10.672 5.423 1.00 0.00 H new ATOM 387 N SER A 28 -7.305 -9.741 5.827 1.00 0.00 N ATOM 388 CA SER A 28 -6.647 -8.548 6.348 1.00 0.00 C ATOM 389 C SER A 28 -6.249 -7.607 5.215 1.00 0.00 C ATOM 390 O SER A 28 -5.565 -8.008 4.273 1.00 0.00 O ATOM 391 CB SER A 28 -5.411 -8.937 7.161 1.00 0.00 C ATOM 392 OG SER A 28 -4.724 -7.788 7.627 1.00 0.00 O ATOM 0 H SER A 28 -6.836 -10.616 6.060 1.00 0.00 H new ATOM 0 HA SER A 28 -7.352 -8.028 6.997 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.709 -9.555 8.008 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.743 -9.540 6.546 1.00 0.00 H new ATOM 0 HG SER A 28 -3.939 -8.064 8.145 1.00 0.00 H new ATOM 398 N SER A 29 -6.682 -6.355 5.314 1.00 0.00 N ATOM 399 CA SER A 29 -6.371 -5.356 4.299 1.00 0.00 C ATOM 400 C SER A 29 -5.824 -4.083 4.936 1.00 0.00 C ATOM 401 O SER A 29 -6.301 -3.647 5.984 1.00 0.00 O ATOM 402 CB SER A 29 -7.618 -5.031 3.474 1.00 0.00 C ATOM 403 OG SER A 29 -8.228 -6.213 2.984 1.00 0.00 O ATOM 0 H SER A 29 -7.250 -6.008 6.087 1.00 0.00 H new ATOM 0 HA SER A 29 -5.606 -5.770 3.642 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.330 -4.478 4.087 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.347 -4.385 2.639 1.00 0.00 H new ATOM 0 HG SER A 29 -9.023 -5.978 2.462 1.00 0.00 H new ATOM 409 N HIS A 30 -4.819 -3.491 4.298 1.00 0.00 N ATOM 410 CA HIS A 30 -4.207 -2.268 4.803 1.00 0.00 C ATOM 411 C HIS A 30 -4.546 -1.080 3.909 1.00 0.00 C ATOM 412 O HIS A 30 -4.650 0.053 4.379 1.00 0.00 O ATOM 413 CB HIS A 30 -2.689 -2.434 4.896 1.00 0.00 C ATOM 414 CG HIS A 30 -2.256 -3.392 5.962 1.00 0.00 C ATOM 415 ND1 HIS A 30 -0.932 -3.669 6.233 1.00 0.00 N ATOM 416 CD2 HIS A 30 -2.979 -4.139 6.829 1.00 0.00 C ATOM 417 CE1 HIS A 30 -0.860 -4.545 7.219 1.00 0.00 C ATOM 418 NE2 HIS A 30 -2.088 -4.846 7.598 1.00 0.00 N ATOM 0 H HIS A 30 -4.411 -3.839 3.430 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.607 -2.076 5.799 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.310 -2.778 3.934 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.236 -1.461 5.088 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.056 -4.173 6.902 1.00 0.00 H new ATOM 0 HE1 HIS A 30 0.049 -4.946 7.643 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -2.335 -5.498 8.342 1.00 0.00 H new ATOM 427 N TYR A 31 -4.717 -1.346 2.618 1.00 0.00 N ATOM 428 CA TYR A 31 -5.045 -0.299 1.656 1.00 0.00 C ATOM 429 C TYR A 31 -3.915 0.721 1.555 1.00 0.00 C ATOM 430 O TYR A 31 -3.349 1.137 2.565 1.00 0.00 O ATOM 431 CB TYR A 31 -6.347 0.401 2.052 1.00 0.00 C ATOM 432 CG TYR A 31 -7.526 -0.538 2.178 1.00 0.00 C ATOM 433 CD1 TYR A 31 -8.425 -0.416 3.230 1.00 0.00 C ATOM 434 CD2 TYR A 31 -7.739 -1.545 1.245 1.00 0.00 C ATOM 435 CE1 TYR A 31 -9.503 -1.272 3.349 1.00 0.00 C ATOM 436 CE2 TYR A 31 -8.816 -2.404 1.357 1.00 0.00 C ATOM 437 CZ TYR A 31 -9.694 -2.264 2.410 1.00 0.00 C ATOM 438 OH TYR A 31 -10.767 -3.118 2.525 1.00 0.00 O ATOM 0 H TYR A 31 -4.634 -2.279 2.213 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.176 -0.767 0.680 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.199 0.914 3.002 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.579 1.165 1.310 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.279 0.360 3.967 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.052 -1.658 0.419 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.193 -1.165 4.173 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -8.969 -3.181 0.623 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.757 -3.757 1.782 1.00 0.00 H new ATOM 448 N CYS A 32 -3.592 1.119 0.328 1.00 0.00 N ATOM 449 CA CYS A 32 -2.530 2.091 0.096 1.00 0.00 C ATOM 450 C CYS A 32 -3.006 3.505 0.415 1.00 0.00 C ATOM 451 O CYS A 32 -4.155 3.859 0.148 1.00 0.00 O ATOM 452 CB CYS A 32 -2.048 2.014 -1.355 1.00 0.00 C ATOM 453 SG CYS A 32 -0.242 1.849 -1.530 1.00 0.00 S ATOM 0 H CYS A 32 -4.050 0.784 -0.519 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.699 1.851 0.760 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.529 1.165 -1.842 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.373 2.911 -1.883 1.00 0.00 H new ATOM 458 N THR A 33 -2.117 4.308 0.989 1.00 0.00 N ATOM 459 CA THR A 33 -2.446 5.683 1.346 1.00 0.00 C ATOM 460 C THR A 33 -2.399 6.590 0.121 1.00 0.00 C ATOM 461 O THR A 33 -3.262 7.449 -0.060 1.00 0.00 O ATOM 462 CB THR A 33 -1.481 6.199 2.415 1.00 0.00 C ATOM 463 OG1 THR A 33 -0.187 6.389 1.871 1.00 0.00 O ATOM 464 CG2 THR A 33 -1.349 5.270 3.602 1.00 0.00 C ATOM 0 H THR A 33 -1.162 4.030 1.217 1.00 0.00 H new ATOM 0 HA THR A 33 -3.460 5.695 1.745 1.00 0.00 H new ATOM 0 HB THR A 33 -1.908 7.141 2.759 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.223 5.517 1.691 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.650 5.696 4.322 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.323 5.142 4.074 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.979 4.301 3.266 1.00 0.00 H new ATOM 472 N GLY A 34 -1.387 6.394 -0.717 1.00 0.00 N ATOM 473 CA GLY A 34 -1.247 7.203 -1.913 1.00 0.00 C ATOM 474 C GLY A 34 -0.140 8.232 -1.792 1.00 0.00 C ATOM 475 O GLY A 34 0.445 8.645 -2.794 1.00 0.00 O ATOM 0 H GLY A 34 -0.661 5.689 -0.589 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.044 6.554 -2.765 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.190 7.711 -2.117 1.00 0.00 H new ATOM 479 N ARG A 35 0.149 8.647 -0.563 1.00 0.00 N ATOM 480 CA ARG A 35 1.194 9.634 -0.315 1.00 0.00 C ATOM 481 C ARG A 35 2.531 8.954 -0.038 1.00 0.00 C ATOM 482 O ARG A 35 3.591 9.500 -0.341 1.00 0.00 O ATOM 483 CB ARG A 35 0.809 10.529 0.865 1.00 0.00 C ATOM 484 CG ARG A 35 1.260 11.971 0.706 1.00 0.00 C ATOM 485 CD ARG A 35 1.645 12.585 2.043 1.00 0.00 C ATOM 486 NE ARG A 35 2.606 13.675 1.888 1.00 0.00 N ATOM 487 CZ ARG A 35 3.850 13.508 1.447 1.00 0.00 C ATOM 488 NH1 ARG A 35 4.289 12.300 1.116 1.00 0.00 N ATOM 489 NH2 ARG A 35 4.660 14.553 1.337 1.00 0.00 N ATOM 0 H ARG A 35 -0.326 8.315 0.277 1.00 0.00 H new ATOM 0 HA ARG A 35 1.299 10.248 -1.209 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.274 10.507 0.989 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.243 10.120 1.777 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.111 12.014 0.026 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.460 12.556 0.253 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.750 12.958 2.542 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.071 11.815 2.686 1.00 0.00 H new ATOM 0 HE ARG A 35 2.306 14.619 2.132 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.671 11.492 1.199 1.00 0.00 H new ATOM 0 HH12 ARG A 35 5.244 12.179 0.779 1.00 0.00 H new ATOM 0 HH21 ARG A 35 4.329 15.484 1.591 1.00 0.00 H new ATOM 0 HH22 ARG A 35 5.614 14.426 0.999 1.00 0.00 H new ATOM 503 N SER A 36 2.473 7.758 0.541 1.00 0.00 N ATOM 504 CA SER A 36 3.679 7.004 0.859 1.00 0.00 C ATOM 505 C SER A 36 3.425 5.503 0.758 1.00 0.00 C ATOM 506 O SER A 36 2.279 5.054 0.785 1.00 0.00 O ATOM 507 CB SER A 36 4.171 7.356 2.263 1.00 0.00 C ATOM 508 OG SER A 36 5.442 6.783 2.518 1.00 0.00 O ATOM 0 H SER A 36 1.603 7.291 0.799 1.00 0.00 H new ATOM 0 HA SER A 36 4.447 7.274 0.134 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.229 8.439 2.370 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.454 7.001 3.003 1.00 0.00 H new ATOM 0 HG SER A 36 5.734 7.025 3.422 1.00 0.00 H new ATOM 514 N CYS A 37 4.502 4.732 0.641 1.00 0.00 N ATOM 515 CA CYS A 37 4.396 3.282 0.537 1.00 0.00 C ATOM 516 C CYS A 37 3.992 2.665 1.872 1.00 0.00 C ATOM 517 O CYS A 37 3.381 1.597 1.914 1.00 0.00 O ATOM 518 CB CYS A 37 5.724 2.685 0.069 1.00 0.00 C ATOM 519 SG CYS A 37 5.549 1.159 -0.910 1.00 0.00 S ATOM 0 H CYS A 37 5.458 5.088 0.616 1.00 0.00 H new ATOM 0 HA CYS A 37 3.622 3.053 -0.196 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.254 3.428 -0.527 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.343 2.475 0.941 1.00 0.00 H new ATOM 524 N GLU A 38 4.337 3.343 2.963 1.00 0.00 N ATOM 525 CA GLU A 38 4.011 2.860 4.301 1.00 0.00 C ATOM 526 C GLU A 38 2.511 2.618 4.444 1.00 0.00 C ATOM 527 O GLU A 38 1.742 3.548 4.688 1.00 0.00 O ATOM 528 CB GLU A 38 4.480 3.862 5.356 1.00 0.00 C ATOM 529 CG GLU A 38 3.846 5.237 5.214 1.00 0.00 C ATOM 530 CD GLU A 38 2.806 5.513 6.282 1.00 0.00 C ATOM 531 OE1 GLU A 38 2.482 6.699 6.502 1.00 0.00 O ATOM 532 OE2 GLU A 38 2.316 4.544 6.899 1.00 0.00 O ATOM 0 H GLU A 38 4.842 4.229 2.947 1.00 0.00 H new ATOM 0 HA GLU A 38 4.529 1.913 4.453 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.253 3.467 6.346 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.564 3.962 5.293 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.624 5.999 5.264 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.383 5.319 4.231 1.00 0.00 H new ATOM 539 N CYS A 39 2.103 1.362 4.291 1.00 0.00 N ATOM 540 CA CYS A 39 0.695 0.997 4.403 1.00 0.00 C ATOM 541 C CYS A 39 0.259 0.951 5.866 1.00 0.00 C ATOM 542 O CYS A 39 1.057 0.641 6.751 1.00 0.00 O ATOM 543 CB CYS A 39 0.445 -0.360 3.742 1.00 0.00 C ATOM 544 SG CYS A 39 0.727 -0.373 1.942 1.00 0.00 S ATOM 0 H CYS A 39 2.727 0.581 4.089 1.00 0.00 H new ATOM 0 HA CYS A 39 0.106 1.758 3.891 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.093 -1.103 4.206 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.582 -0.665 3.940 1.00 0.00 H new ATOM 549 N PRO A 40 -1.020 1.261 6.140 1.00 0.00 N ATOM 550 CA PRO A 40 -1.559 1.254 7.504 1.00 0.00 C ATOM 551 C PRO A 40 -1.286 -0.060 8.227 1.00 0.00 C ATOM 552 O PRO A 40 -0.717 -0.989 7.654 1.00 0.00 O ATOM 553 CB PRO A 40 -3.063 1.446 7.294 1.00 0.00 C ATOM 554 CG PRO A 40 -3.176 2.150 5.986 1.00 0.00 C ATOM 555 CD PRO A 40 -2.039 1.642 5.144 1.00 0.00 C ATOM 0 HA PRO A 40 -1.101 2.023 8.127 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.585 0.490 7.275 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.503 2.034 8.099 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.136 1.942 5.513 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.112 3.230 6.117 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.341 0.792 4.532 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.669 2.409 4.464 1.00 0.00 H new ATOM 563 N SER A 41 -1.695 -0.131 9.490 1.00 0.00 N ATOM 564 CA SER A 41 -1.494 -1.332 10.292 1.00 0.00 C ATOM 565 C SER A 41 -2.766 -1.699 11.049 1.00 0.00 C ATOM 566 O SER A 41 -2.709 -2.206 12.170 1.00 0.00 O ATOM 567 CB SER A 41 -0.342 -1.125 11.278 1.00 0.00 C ATOM 568 OG SER A 41 0.316 -2.349 11.558 1.00 0.00 O ATOM 0 H SER A 41 -2.167 0.629 9.980 1.00 0.00 H new ATOM 0 HA SER A 41 -1.244 -2.151 9.618 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.371 -0.412 10.865 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.724 -0.694 12.203 1.00 0.00 H new ATOM 0 HG SER A 41 1.049 -2.190 12.189 1.00 0.00 H new ATOM 574 N TYR A 42 -3.913 -1.441 10.429 1.00 0.00 N ATOM 575 CA TYR A 42 -5.199 -1.745 11.045 1.00 0.00 C ATOM 576 C TYR A 42 -6.252 -2.053 9.981 1.00 0.00 C ATOM 577 O TYR A 42 -6.307 -1.392 8.944 1.00 0.00 O ATOM 578 CB TYR A 42 -5.662 -0.571 11.911 1.00 0.00 C ATOM 579 CG TYR A 42 -6.948 -0.840 12.661 1.00 0.00 C ATOM 580 CD1 TYR A 42 -6.929 -1.399 13.932 1.00 0.00 C ATOM 581 CD2 TYR A 42 -8.180 -0.534 12.097 1.00 0.00 C ATOM 582 CE1 TYR A 42 -8.101 -1.646 14.621 1.00 0.00 C ATOM 583 CE2 TYR A 42 -9.357 -0.778 12.779 1.00 0.00 C ATOM 584 CZ TYR A 42 -9.312 -1.334 14.040 1.00 0.00 C ATOM 585 OH TYR A 42 -10.482 -1.578 14.722 1.00 0.00 O ATOM 0 H TYR A 42 -3.978 -1.022 9.501 1.00 0.00 H new ATOM 0 HA TYR A 42 -5.074 -2.626 11.674 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.878 -0.328 12.628 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -5.798 0.305 11.277 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -5.982 -1.645 14.390 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -8.219 -0.098 11.110 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -8.069 -2.081 15.609 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -10.307 -0.534 12.327 1.00 0.00 H new ATOM 0 HH TYR A 42 -11.245 -1.300 14.173 1.00 0.00 H new