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 69:sc= 1.38 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0125 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ -175:sc= -0.336 (180deg=-0.422) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 99:sc= 0.289 USER MOD Single : A 21 THR OG1 : rot -87:sc= 1.27 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 54:sc= 0.136 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -123:sc= 0.0988 USER MOD Single : A 29 SER OG : rot 52:sc= 0.678 USER MOD Single : A 30 HIS : no HE2:sc= -2.54 K(o=-2.5,f=-7.2!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -170:sc= -0.173 USER MOD Single : A 36 SER OG : rot 36:sc= 0.247 USER MOD Single : A 41 SER OG : rot -55:sc= 0.00657 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 11.959 7.561 -0.031 1.00 0.00 N ATOM 43 CA CYS A 4 10.939 7.257 -1.028 1.00 0.00 C ATOM 44 C CYS A 4 11.004 5.792 -1.446 1.00 0.00 C ATOM 45 O CYS A 4 11.933 5.374 -2.137 1.00 0.00 O ATOM 46 CB CYS A 4 11.111 8.153 -2.255 1.00 0.00 C ATOM 47 SG CYS A 4 11.216 9.931 -1.870 1.00 0.00 S ATOM 0 HA CYS A 4 9.964 7.447 -0.580 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.014 7.853 -2.786 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.273 7.988 -2.932 1.00 0.00 H new ATOM 52 N THR A 5 10.010 5.018 -1.025 1.00 0.00 N ATOM 53 CA THR A 5 9.953 3.601 -1.359 1.00 0.00 C ATOM 54 C THR A 5 9.051 3.367 -2.567 1.00 0.00 C ATOM 55 O THR A 5 8.158 4.165 -2.849 1.00 0.00 O ATOM 56 CB THR A 5 9.451 2.790 -0.161 1.00 0.00 C ATOM 57 OG1 THR A 5 8.979 3.645 0.866 1.00 0.00 O ATOM 58 CG2 THR A 5 10.512 1.894 0.441 1.00 0.00 C ATOM 0 H THR A 5 9.233 5.348 -0.452 1.00 0.00 H new ATOM 0 HA THR A 5 10.960 3.269 -1.611 1.00 0.00 H new ATOM 0 HB THR A 5 8.648 2.166 -0.553 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.151 4.081 0.574 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.091 1.348 1.285 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.861 1.187 -0.311 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.350 2.501 0.784 1.00 0.00 H new ATOM 66 N THR A 6 9.291 2.270 -3.277 1.00 0.00 N ATOM 67 CA THR A 6 8.500 1.937 -4.456 1.00 0.00 C ATOM 68 C THR A 6 7.494 0.833 -4.144 1.00 0.00 C ATOM 69 O THR A 6 7.561 0.196 -3.093 1.00 0.00 O ATOM 70 CB THR A 6 9.413 1.504 -5.604 1.00 0.00 C ATOM 71 OG1 THR A 6 10.601 0.916 -5.105 1.00 0.00 O ATOM 72 CG2 THR A 6 9.812 2.646 -6.513 1.00 0.00 C ATOM 0 H THR A 6 10.026 1.597 -3.057 1.00 0.00 H new ATOM 0 HA THR A 6 7.950 2.829 -4.757 1.00 0.00 H new ATOM 0 HB THR A 6 8.831 0.787 -6.182 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.171 0.644 -5.854 1.00 0.00 H new ATOM 0 HG21 THR A 6 10.459 2.271 -7.306 1.00 0.00 H new ATOM 0 HG22 THR A 6 8.919 3.090 -6.953 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.346 3.401 -5.936 1.00 0.00 H new ATOM 80 N GLY A 7 6.561 0.615 -5.065 1.00 0.00 N ATOM 81 CA GLY A 7 5.552 -0.410 -4.872 1.00 0.00 C ATOM 82 C GLY A 7 4.168 0.056 -5.285 1.00 0.00 C ATOM 83 O GLY A 7 3.996 1.205 -5.694 1.00 0.00 O ATOM 0 H GLY A 7 6.486 1.130 -5.942 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.822 -1.295 -5.449 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.535 -0.706 -3.823 1.00 0.00 H new ATOM 87 N PRO A 8 3.153 -0.819 -5.192 1.00 0.00 N ATOM 88 CA PRO A 8 1.778 -0.478 -5.565 1.00 0.00 C ATOM 89 C PRO A 8 1.066 0.341 -4.491 1.00 0.00 C ATOM 90 O PRO A 8 -0.019 -0.024 -4.036 1.00 0.00 O ATOM 91 CB PRO A 8 1.118 -1.846 -5.722 1.00 0.00 C ATOM 92 CG PRO A 8 1.848 -2.724 -4.765 1.00 0.00 C ATOM 93 CD PRO A 8 3.266 -2.213 -4.719 1.00 0.00 C ATOM 0 HA PRO A 8 1.736 0.142 -6.460 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.054 -1.803 -5.489 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.205 -2.214 -6.744 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.389 -2.688 -3.777 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.820 -3.763 -5.092 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.676 -2.261 -3.710 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.924 -2.801 -5.359 1.00 0.00 H new ATOM 101 N CYS A 9 1.681 1.450 -4.089 1.00 0.00 N ATOM 102 CA CYS A 9 1.104 2.321 -3.069 1.00 0.00 C ATOM 103 C CYS A 9 2.037 3.490 -2.762 1.00 0.00 C ATOM 104 O CYS A 9 2.164 3.910 -1.612 1.00 0.00 O ATOM 105 CB CYS A 9 0.822 1.530 -1.789 1.00 0.00 C ATOM 106 SG CYS A 9 -0.782 1.916 -1.015 1.00 0.00 S ATOM 0 H CYS A 9 2.579 1.767 -4.454 1.00 0.00 H new ATOM 0 HA CYS A 9 0.165 2.718 -3.456 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.856 0.465 -2.018 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.617 1.727 -1.070 1.00 0.00 H new ATOM 111 N CYS A 10 2.689 4.010 -3.797 1.00 0.00 N ATOM 112 CA CYS A 10 3.611 5.128 -3.635 1.00 0.00 C ATOM 113 C CYS A 10 3.915 5.785 -4.977 1.00 0.00 C ATOM 114 O CYS A 10 4.785 5.329 -5.719 1.00 0.00 O ATOM 115 CB CYS A 10 4.910 4.653 -2.983 1.00 0.00 C ATOM 116 SG CYS A 10 4.995 4.951 -1.188 1.00 0.00 S ATOM 0 H CYS A 10 2.596 3.675 -4.756 1.00 0.00 H new ATOM 0 HA CYS A 10 3.135 5.866 -2.990 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.028 3.585 -3.169 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.750 5.155 -3.464 1.00 0.00 H new ATOM 121 N ARG A 11 3.199 6.862 -5.280 1.00 0.00 N ATOM 122 CA ARG A 11 3.401 7.583 -6.530 1.00 0.00 C ATOM 123 C ARG A 11 4.796 8.196 -6.573 1.00 0.00 C ATOM 124 O ARG A 11 4.975 9.377 -6.273 1.00 0.00 O ATOM 125 CB ARG A 11 2.343 8.677 -6.692 1.00 0.00 C ATOM 126 CG ARG A 11 2.455 9.442 -8.000 1.00 0.00 C ATOM 127 CD ARG A 11 1.108 9.996 -8.438 1.00 0.00 C ATOM 128 NE ARG A 11 0.176 8.935 -8.813 1.00 0.00 N ATOM 129 CZ ARG A 11 -1.130 9.124 -8.989 1.00 0.00 C ATOM 130 NH1 ARG A 11 -1.661 10.330 -8.826 1.00 0.00 N ATOM 131 NH2 ARG A 11 -1.907 8.105 -9.330 1.00 0.00 N ATOM 0 H ARG A 11 2.475 7.254 -4.678 1.00 0.00 H new ATOM 0 HA ARG A 11 3.304 6.875 -7.353 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.353 8.226 -6.628 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.428 9.378 -5.862 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.166 10.260 -7.885 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.849 8.784 -8.775 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.678 10.587 -7.629 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.250 10.669 -9.283 1.00 0.00 H new ATOM 0 HE ARG A 11 0.548 7.995 -8.948 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.068 11.117 -8.565 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.662 10.469 -8.962 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.504 7.177 -9.457 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.908 8.249 -9.465 1.00 0.00 H new ATOM 145 N GLN A 12 5.783 7.383 -6.942 1.00 0.00 N ATOM 146 CA GLN A 12 7.172 7.834 -7.021 1.00 0.00 C ATOM 147 C GLN A 12 7.794 7.926 -5.632 1.00 0.00 C ATOM 148 O GLN A 12 8.788 7.260 -5.340 1.00 0.00 O ATOM 149 CB GLN A 12 7.264 9.190 -7.727 1.00 0.00 C ATOM 150 CG GLN A 12 8.573 9.401 -8.471 1.00 0.00 C ATOM 151 CD GLN A 12 8.600 10.704 -9.245 1.00 0.00 C ATOM 152 OE1 GLN A 12 8.294 10.739 -10.437 1.00 0.00 O ATOM 153 NE2 GLN A 12 8.970 11.786 -8.569 1.00 0.00 N ATOM 0 H GLN A 12 5.646 6.404 -7.192 1.00 0.00 H new ATOM 0 HA GLN A 12 7.728 7.099 -7.603 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.437 9.281 -8.431 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.143 9.983 -6.989 1.00 0.00 H new ATOM 0 HG2 GLN A 12 9.398 9.389 -7.758 1.00 0.00 H new ATOM 0 HG3 GLN A 12 8.734 8.571 -9.159 1.00 0.00 H new ATOM 0 HE21 GLN A 12 9.215 11.711 -7.582 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.009 12.691 -9.037 1.00 0.00 H new ATOM 162 N CYS A 13 7.204 8.756 -4.784 1.00 0.00 N ATOM 163 CA CYS A 13 7.698 8.940 -3.423 1.00 0.00 C ATOM 164 C CYS A 13 6.545 9.052 -2.427 1.00 0.00 C ATOM 165 O CYS A 13 6.599 8.485 -1.336 1.00 0.00 O ATOM 166 CB CYS A 13 8.577 10.190 -3.344 1.00 0.00 C ATOM 167 SG CYS A 13 9.277 10.503 -1.691 1.00 0.00 S ATOM 0 H CYS A 13 6.382 9.314 -5.013 1.00 0.00 H new ATOM 0 HA CYS A 13 8.292 8.065 -3.161 1.00 0.00 H new ATOM 0 HB2 CYS A 13 9.393 10.093 -4.060 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.988 11.055 -3.647 1.00 0.00 H new ATOM 172 N LYS A 14 5.505 9.789 -2.807 1.00 0.00 N ATOM 173 CA LYS A 14 4.344 9.976 -1.945 1.00 0.00 C ATOM 174 C LYS A 14 3.551 8.680 -1.808 1.00 0.00 C ATOM 175 O LYS A 14 3.175 8.064 -2.805 1.00 0.00 O ATOM 176 CB LYS A 14 3.444 11.082 -2.498 1.00 0.00 C ATOM 177 CG LYS A 14 4.092 12.456 -2.487 1.00 0.00 C ATOM 178 CD LYS A 14 3.058 13.561 -2.632 1.00 0.00 C ATOM 179 CE LYS A 14 2.657 14.130 -1.281 1.00 0.00 C ATOM 180 NZ LYS A 14 2.073 13.088 -0.390 1.00 0.00 N ATOM 0 H LYS A 14 5.443 10.266 -3.706 1.00 0.00 H new ATOM 0 HA LYS A 14 4.701 10.267 -0.957 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.161 10.831 -3.520 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.525 11.118 -1.912 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.643 12.592 -1.557 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.816 12.525 -3.299 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.460 14.357 -3.258 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.176 13.171 -3.140 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.530 14.572 -0.800 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.933 14.932 -1.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.735 13.532 0.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.277 12.625 -0.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.799 12.379 -0.162 1.00 0.00 H new ATOM 194 N LEU A 15 3.301 8.274 -0.568 1.00 0.00 N ATOM 195 CA LEU A 15 2.553 7.051 -0.300 1.00 0.00 C ATOM 196 C LEU A 15 1.056 7.332 -0.226 1.00 0.00 C ATOM 197 O LEU A 15 0.637 8.425 0.154 1.00 0.00 O ATOM 198 CB LEU A 15 3.029 6.413 1.007 1.00 0.00 C ATOM 199 CG LEU A 15 2.708 7.210 2.273 1.00 0.00 C ATOM 200 CD1 LEU A 15 2.311 6.278 3.407 1.00 0.00 C ATOM 201 CD2 LEU A 15 3.897 8.069 2.679 1.00 0.00 C ATOM 0 H LEU A 15 3.605 8.774 0.267 1.00 0.00 H new ATOM 0 HA LEU A 15 2.733 6.358 -1.122 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.579 5.424 1.095 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.108 6.269 0.951 1.00 0.00 H new ATOM 0 HG LEU A 15 1.865 7.867 2.059 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.087 6.864 4.298 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.429 5.707 3.117 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.132 5.594 3.620 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.650 8.629 3.581 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.758 7.430 2.873 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.135 8.765 1.874 1.00 0.00 H new ATOM 213 N LYS A 16 0.255 6.337 -0.593 1.00 0.00 N ATOM 214 CA LYS A 16 -1.196 6.475 -0.569 1.00 0.00 C ATOM 215 C LYS A 16 -1.695 6.739 0.850 1.00 0.00 C ATOM 216 O LYS A 16 -1.048 6.357 1.825 1.00 0.00 O ATOM 217 CB LYS A 16 -1.858 5.214 -1.129 1.00 0.00 C ATOM 218 CG LYS A 16 -1.375 4.840 -2.520 1.00 0.00 C ATOM 219 CD LYS A 16 -1.988 5.738 -3.583 1.00 0.00 C ATOM 220 CE LYS A 16 -1.831 5.143 -4.973 1.00 0.00 C ATOM 221 NZ LYS A 16 -3.015 5.418 -5.833 1.00 0.00 N ATOM 0 H LYS A 16 0.587 5.426 -0.911 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.466 7.327 -1.193 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.667 4.382 -0.451 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.938 5.362 -1.156 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.288 4.915 -2.561 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.631 3.801 -2.728 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.046 5.888 -3.368 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.513 6.719 -3.550 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.937 5.553 -5.444 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.684 4.066 -4.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.868 4.995 -6.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.864 5.005 -5.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.141 6.446 -5.932 1.00 0.00 H new ATOM 235 N PRO A 17 -2.859 7.397 0.984 1.00 0.00 N ATOM 236 CA PRO A 17 -3.444 7.710 2.293 1.00 0.00 C ATOM 237 C PRO A 17 -3.789 6.456 3.087 1.00 0.00 C ATOM 238 O PRO A 17 -4.170 5.433 2.518 1.00 0.00 O ATOM 239 CB PRO A 17 -4.717 8.491 1.948 1.00 0.00 C ATOM 240 CG PRO A 17 -5.022 8.134 0.534 1.00 0.00 C ATOM 241 CD PRO A 17 -3.695 7.887 -0.125 1.00 0.00 C ATOM 0 HA PRO A 17 -2.749 8.266 2.922 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.539 8.217 2.610 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.563 9.564 2.059 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.654 7.248 0.483 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.561 8.939 0.036 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.773 7.152 -0.926 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.288 8.797 -0.566 1.00 0.00 H new ATOM 249 N ALA A 18 -3.653 6.543 4.405 1.00 0.00 N ATOM 250 CA ALA A 18 -3.950 5.417 5.281 1.00 0.00 C ATOM 251 C ALA A 18 -5.397 4.964 5.120 1.00 0.00 C ATOM 252 O ALA A 18 -6.327 5.676 5.497 1.00 0.00 O ATOM 253 CB ALA A 18 -3.670 5.787 6.730 1.00 0.00 C ATOM 0 H ALA A 18 -3.338 7.383 4.891 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.302 4.587 4.998 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.896 4.936 7.373 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.619 6.056 6.840 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.293 6.634 7.016 1.00 0.00 H new ATOM 259 N GLY A 19 -5.579 3.773 4.557 1.00 0.00 N ATOM 260 CA GLY A 19 -6.916 3.244 4.355 1.00 0.00 C ATOM 261 C GLY A 19 -7.273 3.106 2.887 1.00 0.00 C ATOM 262 O GLY A 19 -8.450 3.095 2.528 1.00 0.00 O ATOM 0 H GLY A 19 -4.825 3.165 4.237 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.994 2.270 4.837 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.639 3.899 4.841 1.00 0.00 H new ATOM 266 N THR A 20 -6.256 2.998 2.038 1.00 0.00 N ATOM 267 CA THR A 20 -6.471 2.859 0.602 1.00 0.00 C ATOM 268 C THR A 20 -6.341 1.401 0.173 1.00 0.00 C ATOM 269 O THR A 20 -5.821 0.569 0.917 1.00 0.00 O ATOM 270 CB THR A 20 -5.473 3.721 -0.171 1.00 0.00 C ATOM 271 OG1 THR A 20 -5.391 5.019 0.390 1.00 0.00 O ATOM 272 CG2 THR A 20 -5.823 3.875 -1.635 1.00 0.00 C ATOM 0 H THR A 20 -5.276 3.004 2.319 1.00 0.00 H new ATOM 0 HA THR A 20 -7.482 3.198 0.376 1.00 0.00 H new ATOM 0 HB THR A 20 -4.520 3.197 -0.095 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.602 5.076 0.969 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.074 4.498 -2.125 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.845 2.894 -2.109 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.802 4.344 -1.728 1.00 0.00 H new ATOM 280 N THR A 21 -6.815 1.098 -1.031 1.00 0.00 N ATOM 281 CA THR A 21 -6.751 -0.260 -1.557 1.00 0.00 C ATOM 282 C THR A 21 -5.762 -0.347 -2.717 1.00 0.00 C ATOM 283 O THR A 21 -5.898 0.359 -3.716 1.00 0.00 O ATOM 284 CB THR A 21 -8.137 -0.722 -2.014 1.00 0.00 C ATOM 285 OG1 THR A 21 -9.135 0.196 -1.603 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.519 -2.084 -1.477 1.00 0.00 C ATOM 0 H THR A 21 -7.247 1.774 -1.660 1.00 0.00 H new ATOM 0 HA THR A 21 -6.406 -0.916 -0.758 1.00 0.00 H new ATOM 0 HB THR A 21 -8.078 -0.779 -3.101 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.440 -0.035 -0.701 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.512 -2.352 -1.838 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.796 -2.825 -1.818 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.524 -2.057 -0.387 1.00 0.00 H new ATOM 294 N CYS A 22 -4.769 -1.219 -2.576 1.00 0.00 N ATOM 295 CA CYS A 22 -3.757 -1.399 -3.610 1.00 0.00 C ATOM 296 C CYS A 22 -3.888 -2.769 -4.267 1.00 0.00 C ATOM 297 O CYS A 22 -3.827 -2.890 -5.491 1.00 0.00 O ATOM 298 CB CYS A 22 -2.356 -1.237 -3.017 1.00 0.00 C ATOM 299 SG CYS A 22 -2.082 -2.189 -1.488 1.00 0.00 S ATOM 0 H CYS A 22 -4.644 -1.812 -1.756 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.912 -0.634 -4.371 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.621 -1.544 -3.760 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.180 -0.181 -2.812 1.00 0.00 H new ATOM 304 N TRP A 23 -4.068 -3.798 -3.446 1.00 0.00 N ATOM 305 CA TRP A 23 -4.208 -5.161 -3.948 1.00 0.00 C ATOM 306 C TRP A 23 -5.676 -5.514 -4.160 1.00 0.00 C ATOM 307 O TRP A 23 -6.563 -4.919 -3.549 1.00 0.00 O ATOM 308 CB TRP A 23 -3.568 -6.153 -2.975 1.00 0.00 C ATOM 309 CG TRP A 23 -2.882 -7.296 -3.658 1.00 0.00 C ATOM 310 CD1 TRP A 23 -2.209 -7.258 -4.845 1.00 0.00 C ATOM 311 CD2 TRP A 23 -2.804 -8.649 -3.195 1.00 0.00 C ATOM 312 NE1 TRP A 23 -1.717 -8.504 -5.148 1.00 0.00 N ATOM 313 CE2 TRP A 23 -2.068 -9.375 -4.151 1.00 0.00 C ATOM 314 CE3 TRP A 23 -3.283 -9.317 -2.064 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -1.801 -10.735 -4.010 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -3.017 -10.667 -1.926 1.00 0.00 C ATOM 317 CH2 TRP A 23 -2.282 -11.363 -2.894 1.00 0.00 C ATOM 0 H TRP A 23 -4.120 -3.715 -2.431 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.696 -5.223 -4.908 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.846 -5.625 -2.352 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.337 -6.545 -2.309 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.082 -6.377 -5.457 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.178 -8.742 -5.980 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.850 -8.788 -1.312 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.235 -11.274 -4.755 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.382 -11.194 -1.057 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -2.091 -12.417 -2.757 1.00 0.00 H new ATOM 328 N LYS A 24 -5.925 -6.487 -5.031 1.00 0.00 N ATOM 329 CA LYS A 24 -7.286 -6.921 -5.324 1.00 0.00 C ATOM 330 C LYS A 24 -7.285 -8.100 -6.291 1.00 0.00 C ATOM 331 O LYS A 24 -7.506 -7.933 -7.491 1.00 0.00 O ATOM 332 CB LYS A 24 -8.096 -5.764 -5.914 1.00 0.00 C ATOM 333 CG LYS A 24 -9.545 -6.121 -6.201 1.00 0.00 C ATOM 334 CD LYS A 24 -10.139 -5.220 -7.271 1.00 0.00 C ATOM 335 CE LYS A 24 -11.625 -4.991 -7.045 1.00 0.00 C ATOM 336 NZ LYS A 24 -12.132 -3.826 -7.821 1.00 0.00 N ATOM 0 H LYS A 24 -5.202 -6.990 -5.546 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.748 -7.241 -4.390 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -8.068 -4.922 -5.222 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.622 -5.433 -6.838 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.608 -7.160 -6.523 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.130 -6.035 -5.285 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.618 -4.262 -7.272 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.984 -5.668 -8.253 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -12.178 -5.886 -7.331 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.810 -4.828 -5.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.149 -3.704 -7.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.623 -2.967 -7.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.979 -3.992 -8.836 1.00 0.00 H new ATOM 350 N THR A 25 -7.034 -9.293 -5.761 1.00 0.00 N ATOM 351 CA THR A 25 -7.003 -10.501 -6.578 1.00 0.00 C ATOM 352 C THR A 25 -8.382 -11.151 -6.638 1.00 0.00 C ATOM 353 O THR A 25 -8.611 -12.203 -6.041 1.00 0.00 O ATOM 354 CB THR A 25 -5.981 -11.493 -6.020 1.00 0.00 C ATOM 355 OG1 THR A 25 -6.381 -11.961 -4.744 1.00 0.00 O ATOM 356 CG2 THR A 25 -4.593 -10.906 -5.879 1.00 0.00 C ATOM 0 H THR A 25 -6.849 -9.449 -4.770 1.00 0.00 H new ATOM 0 HA THR A 25 -6.710 -10.220 -7.589 1.00 0.00 H new ATOM 0 HB THR A 25 -5.942 -12.306 -6.745 1.00 0.00 H new ATOM 0 HG1 THR A 25 -7.288 -12.328 -4.800 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.917 -11.662 -5.478 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.235 -10.580 -6.856 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.626 -10.053 -5.201 1.00 0.00 H new ATOM 364 N SER A 26 -9.299 -10.514 -7.364 1.00 0.00 N ATOM 365 CA SER A 26 -10.665 -11.018 -7.512 1.00 0.00 C ATOM 366 C SER A 26 -11.497 -10.717 -6.272 1.00 0.00 C ATOM 367 O SER A 26 -12.548 -10.082 -6.355 1.00 0.00 O ATOM 368 CB SER A 26 -10.662 -12.525 -7.787 1.00 0.00 C ATOM 369 OG SER A 26 -11.691 -12.880 -8.695 1.00 0.00 O ATOM 0 H SER A 26 -9.120 -9.642 -7.862 1.00 0.00 H new ATOM 0 HA SER A 26 -11.115 -10.507 -8.363 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.695 -12.822 -8.194 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.794 -13.069 -6.852 1.00 0.00 H new ATOM 0 HG SER A 26 -11.667 -13.846 -8.855 1.00 0.00 H new ATOM 375 N VAL A 27 -11.019 -11.177 -5.125 1.00 0.00 N ATOM 376 CA VAL A 27 -11.714 -10.960 -3.862 1.00 0.00 C ATOM 377 C VAL A 27 -10.776 -10.377 -2.811 1.00 0.00 C ATOM 378 O VAL A 27 -11.138 -9.452 -2.084 1.00 0.00 O ATOM 379 CB VAL A 27 -12.327 -12.270 -3.327 1.00 0.00 C ATOM 380 CG1 VAL A 27 -11.241 -13.300 -3.054 1.00 0.00 C ATOM 381 CG2 VAL A 27 -13.148 -12.004 -2.073 1.00 0.00 C ATOM 0 H VAL A 27 -10.150 -11.705 -5.042 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.516 -10.249 -4.058 1.00 0.00 H new ATOM 0 HB VAL A 27 -12.992 -12.674 -4.090 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.695 -14.216 -2.677 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.703 -13.515 -3.977 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -10.546 -12.908 -2.312 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -13.572 -12.940 -1.711 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -12.507 -11.574 -1.303 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -13.953 -11.307 -2.306 1.00 0.00 H new ATOM 391 N SER A 28 -9.570 -10.926 -2.737 1.00 0.00 N ATOM 392 CA SER A 28 -8.576 -10.464 -1.775 1.00 0.00 C ATOM 393 C SER A 28 -7.994 -9.119 -2.198 1.00 0.00 C ATOM 394 O SER A 28 -7.232 -9.036 -3.161 1.00 0.00 O ATOM 395 CB SER A 28 -7.455 -11.496 -1.634 1.00 0.00 C ATOM 396 OG SER A 28 -6.347 -10.953 -0.937 1.00 0.00 O ATOM 0 H SER A 28 -9.256 -11.693 -3.332 1.00 0.00 H new ATOM 0 HA SER A 28 -9.070 -10.339 -0.811 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.828 -12.373 -1.104 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.139 -11.831 -2.622 1.00 0.00 H new ATOM 0 HG SER A 28 -5.544 -11.024 -1.494 1.00 0.00 H new ATOM 402 N SER A 29 -8.358 -8.068 -1.471 1.00 0.00 N ATOM 403 CA SER A 29 -7.872 -6.726 -1.771 1.00 0.00 C ATOM 404 C SER A 29 -7.393 -6.025 -0.503 1.00 0.00 C ATOM 405 O SER A 29 -8.159 -5.323 0.156 1.00 0.00 O ATOM 406 CB SER A 29 -8.972 -5.900 -2.440 1.00 0.00 C ATOM 407 OG SER A 29 -10.129 -5.836 -1.625 1.00 0.00 O ATOM 0 H SER A 29 -8.988 -8.119 -0.670 1.00 0.00 H new ATOM 0 HA SER A 29 -7.029 -6.816 -2.455 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.606 -4.892 -2.637 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.226 -6.340 -3.404 1.00 0.00 H new ATOM 0 HG SER A 29 -9.879 -5.541 -0.724 1.00 0.00 H new ATOM 413 N HIS A 30 -6.122 -6.221 -0.169 1.00 0.00 N ATOM 414 CA HIS A 30 -5.541 -5.608 1.019 1.00 0.00 C ATOM 415 C HIS A 30 -5.612 -4.086 0.936 1.00 0.00 C ATOM 416 O HIS A 30 -6.081 -3.530 -0.057 1.00 0.00 O ATOM 417 CB HIS A 30 -4.088 -6.054 1.190 1.00 0.00 C ATOM 418 CG HIS A 30 -3.919 -7.541 1.229 1.00 0.00 C ATOM 419 ND1 HIS A 30 -2.726 -8.156 1.547 1.00 0.00 N ATOM 420 CD2 HIS A 30 -4.802 -8.540 0.990 1.00 0.00 C ATOM 421 CE1 HIS A 30 -2.882 -9.467 1.499 1.00 0.00 C ATOM 422 NE2 HIS A 30 -4.133 -9.726 1.165 1.00 0.00 N ATOM 0 H HIS A 30 -5.475 -6.800 -0.704 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.118 -5.934 1.885 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.494 -5.650 0.370 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.692 -5.627 2.111 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -1.859 -7.674 1.782 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.840 -8.425 0.713 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.116 -10.202 1.699 1.00 0.00 H new ATOM 431 N TYR A 31 -5.143 -3.419 1.986 1.00 0.00 N ATOM 432 CA TYR A 31 -5.153 -1.962 2.031 1.00 0.00 C ATOM 433 C TYR A 31 -3.851 -1.426 2.618 1.00 0.00 C ATOM 434 O TYR A 31 -3.110 -2.155 3.279 1.00 0.00 O ATOM 435 CB TYR A 31 -6.340 -1.465 2.857 1.00 0.00 C ATOM 436 CG TYR A 31 -7.682 -1.736 2.216 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.460 -0.697 1.722 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.171 -3.032 2.104 1.00 0.00 C ATOM 439 CE1 TYR A 31 -9.688 -0.941 1.135 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.397 -3.284 1.518 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.151 -2.236 1.035 1.00 0.00 C ATOM 442 OH TYR A 31 -11.372 -2.483 0.451 1.00 0.00 O ATOM 0 H TYR A 31 -4.752 -3.864 2.816 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.249 -1.593 1.010 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.313 -1.940 3.838 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.235 -0.392 3.019 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.100 0.318 1.798 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.583 -3.856 2.481 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.281 -0.122 0.757 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.763 -4.297 1.439 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.549 -3.447 0.459 1.00 0.00 H new ATOM 452 N CYS A 32 -3.579 -0.149 2.374 1.00 0.00 N ATOM 453 CA CYS A 32 -2.367 0.485 2.879 1.00 0.00 C ATOM 454 C CYS A 32 -2.659 1.288 4.142 1.00 0.00 C ATOM 455 O CYS A 32 -3.642 2.026 4.206 1.00 0.00 O ATOM 456 CB CYS A 32 -1.759 1.396 1.811 1.00 0.00 C ATOM 457 SG CYS A 32 -0.975 0.502 0.430 1.00 0.00 S ATOM 0 H CYS A 32 -4.182 0.468 1.829 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.653 -0.300 3.126 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.540 2.044 1.414 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.017 2.042 2.280 1.00 0.00 H new ATOM 462 N THR A 33 -1.801 1.138 5.146 1.00 0.00 N ATOM 463 CA THR A 33 -1.969 1.850 6.408 1.00 0.00 C ATOM 464 C THR A 33 -1.113 3.113 6.444 1.00 0.00 C ATOM 465 O THR A 33 -0.773 3.612 7.517 1.00 0.00 O ATOM 466 CB THR A 33 -1.604 0.941 7.582 1.00 0.00 C ATOM 467 OG1 THR A 33 -0.199 0.811 7.698 1.00 0.00 O ATOM 468 CG2 THR A 33 -2.186 -0.452 7.466 1.00 0.00 C ATOM 0 H THR A 33 -0.983 0.530 5.110 1.00 0.00 H new ATOM 0 HA THR A 33 -3.016 2.142 6.492 1.00 0.00 H new ATOM 0 HB THR A 33 -2.030 1.423 8.462 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.012 0.108 8.347 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.888 -1.044 8.331 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.273 -0.390 7.426 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.816 -0.926 6.557 1.00 0.00 H new ATOM 476 N GLY A 34 -0.768 3.628 5.267 1.00 0.00 N ATOM 477 CA GLY A 34 0.044 4.830 5.191 1.00 0.00 C ATOM 478 C GLY A 34 1.333 4.715 5.982 1.00 0.00 C ATOM 479 O GLY A 34 1.880 5.719 6.440 1.00 0.00 O ATOM 0 H GLY A 34 -1.036 3.235 4.365 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.280 5.039 4.148 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.532 5.677 5.563 1.00 0.00 H new ATOM 483 N ARG A 35 1.819 3.489 6.146 1.00 0.00 N ATOM 484 CA ARG A 35 3.051 3.248 6.889 1.00 0.00 C ATOM 485 C ARG A 35 4.205 2.931 5.943 1.00 0.00 C ATOM 486 O ARG A 35 5.352 3.291 6.206 1.00 0.00 O ATOM 487 CB ARG A 35 2.857 2.098 7.879 1.00 0.00 C ATOM 488 CG ARG A 35 2.346 2.545 9.238 1.00 0.00 C ATOM 489 CD ARG A 35 2.228 1.375 10.202 1.00 0.00 C ATOM 490 NE ARG A 35 1.602 1.765 11.463 1.00 0.00 N ATOM 491 CZ ARG A 35 1.465 0.949 12.505 1.00 0.00 C ATOM 492 NH1 ARG A 35 1.907 -0.301 12.442 1.00 0.00 N ATOM 493 NH2 ARG A 35 0.883 1.384 13.615 1.00 0.00 N ATOM 0 H ARG A 35 1.379 2.647 5.775 1.00 0.00 H new ATOM 0 HA ARG A 35 3.297 4.156 7.440 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.156 1.379 7.455 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.806 1.578 8.010 1.00 0.00 H new ATOM 0 HG2 ARG A 35 3.021 3.293 9.653 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.373 3.022 9.123 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.644 0.581 9.738 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.219 0.967 10.400 1.00 0.00 H new ATOM 0 HE ARG A 35 1.249 2.718 11.550 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.355 -0.641 11.591 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.799 -0.921 13.244 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.541 2.343 13.669 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.778 0.759 14.414 1.00 0.00 H new ATOM 507 N SER A 36 3.892 2.255 4.842 1.00 0.00 N ATOM 508 CA SER A 36 4.904 1.890 3.858 1.00 0.00 C ATOM 509 C SER A 36 4.277 1.695 2.481 1.00 0.00 C ATOM 510 O SER A 36 3.067 1.503 2.360 1.00 0.00 O ATOM 511 CB SER A 36 5.625 0.611 4.288 1.00 0.00 C ATOM 512 OG SER A 36 6.789 0.909 5.038 1.00 0.00 O ATOM 0 H SER A 36 2.947 1.949 4.609 1.00 0.00 H new ATOM 0 HA SER A 36 5.627 2.704 3.797 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.953 -0.006 4.884 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.895 0.029 3.407 1.00 0.00 H new ATOM 0 HG SER A 36 6.628 1.703 5.590 1.00 0.00 H new ATOM 518 N CYS A 37 5.108 1.747 1.446 1.00 0.00 N ATOM 519 CA CYS A 37 4.636 1.576 0.077 1.00 0.00 C ATOM 520 C CYS A 37 4.248 0.124 -0.189 1.00 0.00 C ATOM 521 O CYS A 37 3.403 -0.156 -1.040 1.00 0.00 O ATOM 522 CB CYS A 37 5.714 2.018 -0.913 1.00 0.00 C ATOM 523 SG CYS A 37 6.423 3.657 -0.552 1.00 0.00 S ATOM 0 H CYS A 37 6.112 1.906 1.529 1.00 0.00 H new ATOM 0 HA CYS A 37 3.751 2.198 -0.057 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.515 1.279 -0.916 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.288 2.030 -1.916 1.00 0.00 H new ATOM 528 N GLU A 38 4.869 -0.795 0.544 1.00 0.00 N ATOM 529 CA GLU A 38 4.586 -2.216 0.386 1.00 0.00 C ATOM 530 C GLU A 38 3.291 -2.595 1.097 1.00 0.00 C ATOM 531 O GLU A 38 3.181 -2.469 2.317 1.00 0.00 O ATOM 532 CB GLU A 38 5.745 -3.052 0.933 1.00 0.00 C ATOM 533 CG GLU A 38 6.818 -3.353 -0.100 1.00 0.00 C ATOM 534 CD GLU A 38 8.215 -3.339 0.490 1.00 0.00 C ATOM 535 OE1 GLU A 38 9.011 -4.240 0.152 1.00 0.00 O ATOM 536 OE2 GLU A 38 8.512 -2.428 1.291 1.00 0.00 O ATOM 0 H GLU A 38 5.571 -0.581 1.252 1.00 0.00 H new ATOM 0 HA GLU A 38 4.469 -2.422 -0.678 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.198 -2.524 1.772 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.353 -3.992 1.322 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.625 -4.329 -0.545 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.760 -2.619 -0.904 1.00 0.00 H new ATOM 543 N CYS A 39 2.312 -3.059 0.327 1.00 0.00 N ATOM 544 CA CYS A 39 1.024 -3.455 0.883 1.00 0.00 C ATOM 545 C CYS A 39 1.194 -4.575 1.907 1.00 0.00 C ATOM 546 O CYS A 39 2.107 -5.393 1.798 1.00 0.00 O ATOM 547 CB CYS A 39 0.081 -3.908 -0.233 1.00 0.00 C ATOM 548 SG CYS A 39 -0.118 -2.693 -1.577 1.00 0.00 S ATOM 0 H CYS A 39 2.387 -3.170 -0.684 1.00 0.00 H new ATOM 0 HA CYS A 39 0.592 -2.590 1.386 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.455 -4.841 -0.654 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.897 -4.122 0.197 1.00 0.00 H new ATOM 553 N PRO A 40 0.311 -4.627 2.920 1.00 0.00 N ATOM 554 CA PRO A 40 0.368 -5.653 3.965 1.00 0.00 C ATOM 555 C PRO A 40 -0.009 -7.035 3.441 1.00 0.00 C ATOM 556 O PRO A 40 -0.360 -7.191 2.272 1.00 0.00 O ATOM 557 CB PRO A 40 -0.659 -5.173 4.992 1.00 0.00 C ATOM 558 CG PRO A 40 -1.618 -4.344 4.210 1.00 0.00 C ATOM 559 CD PRO A 40 -0.810 -3.689 3.124 1.00 0.00 C ATOM 0 HA PRO A 40 1.374 -5.766 4.370 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.161 -6.013 5.472 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.186 -4.591 5.783 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.412 -4.960 3.788 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -2.096 -3.598 4.844 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.394 -3.556 2.213 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.459 -2.702 3.424 1.00 0.00 H new ATOM 567 N SER A 41 0.068 -8.034 4.314 1.00 0.00 N ATOM 568 CA SER A 41 -0.266 -9.403 3.939 1.00 0.00 C ATOM 569 C SER A 41 -1.233 -10.022 4.943 1.00 0.00 C ATOM 570 O SER A 41 -1.206 -11.229 5.183 1.00 0.00 O ATOM 571 CB SER A 41 1.004 -10.252 3.847 1.00 0.00 C ATOM 572 OG SER A 41 0.814 -11.362 2.987 1.00 0.00 O ATOM 0 H SER A 41 0.359 -7.921 5.285 1.00 0.00 H new ATOM 0 HA SER A 41 -0.751 -9.378 2.963 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.828 -9.640 3.480 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.284 -10.602 4.841 1.00 0.00 H new ATOM 0 HG SER A 41 0.040 -11.881 3.289 1.00 0.00 H new ATOM 578 N TYR A 42 -2.086 -9.187 5.527 1.00 0.00 N ATOM 579 CA TYR A 42 -3.062 -9.652 6.506 1.00 0.00 C ATOM 580 C TYR A 42 -4.328 -8.799 6.460 1.00 0.00 C ATOM 581 O TYR A 42 -4.454 -7.820 7.196 1.00 0.00 O ATOM 582 CB TYR A 42 -2.461 -9.619 7.912 1.00 0.00 C ATOM 583 CG TYR A 42 -1.946 -8.257 8.319 1.00 0.00 C ATOM 584 CD1 TYR A 42 -0.763 -7.755 7.792 1.00 0.00 C ATOM 585 CD2 TYR A 42 -2.643 -7.473 9.231 1.00 0.00 C ATOM 586 CE1 TYR A 42 -0.288 -6.511 8.162 1.00 0.00 C ATOM 587 CE2 TYR A 42 -2.175 -6.228 9.605 1.00 0.00 C ATOM 588 CZ TYR A 42 -0.998 -5.752 9.068 1.00 0.00 C ATOM 589 OH TYR A 42 -0.529 -4.512 9.439 1.00 0.00 O ATOM 0 H TYR A 42 -2.121 -8.185 5.339 1.00 0.00 H new ATOM 0 HA TYR A 42 -3.328 -10.679 6.257 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -3.216 -9.941 8.629 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -1.644 -10.338 7.965 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -0.205 -8.347 7.081 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -3.565 -7.843 9.654 1.00 0.00 H new ATOM 0 HE1 TYR A 42 0.634 -6.135 7.744 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -2.728 -5.631 10.314 1.00 0.00 H new ATOM 0 HH TYR A 42 -1.147 -4.108 10.083 1.00 0.00 H new ATOM 599 N PRO A 43 -5.287 -9.161 5.591 1.00 0.00 N ATOM 600 CA PRO A 43 -6.547 -8.424 5.453 1.00 0.00 C ATOM 601 C PRO A 43 -7.249 -8.222 6.791 1.00 0.00 C ATOM 602 O PRO A 43 -7.943 -9.113 7.281 1.00 0.00 O ATOM 603 CB PRO A 43 -7.387 -9.320 4.539 1.00 0.00 C ATOM 604 CG PRO A 43 -6.390 -10.103 3.757 1.00 0.00 C ATOM 605 CD PRO A 43 -5.218 -10.316 4.675 1.00 0.00 C ATOM 0 HA PRO A 43 -6.390 -7.420 5.059 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.039 -9.975 5.117 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.027 -8.729 3.885 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -6.810 -11.055 3.432 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.089 -9.564 2.858 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.296 -11.261 5.213 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.276 -10.338 4.126 1.00 0.00 H new ATOM 613 N GLY A 44 -7.065 -7.044 7.379 1.00 0.00 N ATOM 614 CA GLY A 44 -7.687 -6.746 8.655 1.00 0.00 C ATOM 615 C GLY A 44 -6.879 -5.763 9.479 1.00 0.00 C ATOM 616 O GLY A 44 -5.646 -5.700 9.287 1.00 0.00 O ATOM 617 OXT GLY A 44 -7.479 -5.055 10.316 1.00 0.00 O ATOM 0 H GLY A 44 -6.496 -6.290 6.994 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.683 -6.339 8.484 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.813 -7.670 9.219 1.00 0.00 H new