USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=14 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 29 SER OG : rot 60:sc= 1.08 USER MOD Set 1.2: A 31 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 30 HIS : no HD1:sc= -0.891 X(o=-0.89,f=-1.1) USER MOD Set 2.2: A 41 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 25 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 26 SER OG : rot 180:sc= -0.506 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.366 USER MOD Single : A 6 THR OG1 : rot 38:sc= 0.129 USER MOD Single : A 12 GLN : amide:sc= -0.199 K(o=-0.2,f=-1.5!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0283) USER MOD Single : A 20 THR OG1 : rot -125:sc= -0.871 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0904 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= -0.134 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 11.533 8.600 -4.824 1.00 0.00 N ATOM 43 CA CYS A 4 11.119 7.486 -5.670 1.00 0.00 C ATOM 44 C CYS A 4 10.017 6.672 -4.999 1.00 0.00 C ATOM 45 O CYS A 4 9.081 6.216 -5.655 1.00 0.00 O ATOM 46 CB CYS A 4 12.315 6.585 -5.988 1.00 0.00 C ATOM 47 SG CYS A 4 12.393 6.039 -7.725 1.00 0.00 S ATOM 0 HA CYS A 4 10.726 7.897 -6.600 1.00 0.00 H new ATOM 0 HB2 CYS A 4 13.234 7.119 -5.744 1.00 0.00 H new ATOM 0 HB3 CYS A 4 12.276 5.707 -5.344 1.00 0.00 H new ATOM 52 N THR A 5 10.136 6.495 -3.688 1.00 0.00 N ATOM 53 CA THR A 5 9.152 5.737 -2.923 1.00 0.00 C ATOM 54 C THR A 5 9.142 4.272 -3.349 1.00 0.00 C ATOM 55 O THR A 5 8.698 3.937 -4.447 1.00 0.00 O ATOM 56 CB THR A 5 7.757 6.341 -3.101 1.00 0.00 C ATOM 57 OG1 THR A 5 7.845 7.694 -3.511 1.00 0.00 O ATOM 58 CG2 THR A 5 6.921 6.297 -1.840 1.00 0.00 C ATOM 0 H THR A 5 10.906 6.867 -3.132 1.00 0.00 H new ATOM 0 HA THR A 5 9.431 5.790 -1.871 1.00 0.00 H new ATOM 0 HB THR A 5 7.272 5.729 -3.861 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.943 8.062 -3.621 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.945 6.741 -2.035 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.793 5.262 -1.525 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.423 6.857 -1.051 1.00 0.00 H new ATOM 66 N THR A 6 9.634 3.403 -2.471 1.00 0.00 N ATOM 67 CA THR A 6 9.682 1.973 -2.754 1.00 0.00 C ATOM 68 C THR A 6 9.126 1.170 -1.582 1.00 0.00 C ATOM 69 O THR A 6 9.537 1.359 -0.437 1.00 0.00 O ATOM 70 CB THR A 6 11.119 1.539 -3.048 1.00 0.00 C ATOM 71 OG1 THR A 6 11.974 1.869 -1.969 1.00 0.00 O ATOM 72 CG2 THR A 6 11.691 2.172 -4.298 1.00 0.00 C ATOM 0 H THR A 6 10.005 3.665 -1.558 1.00 0.00 H new ATOM 0 HA THR A 6 9.065 1.779 -3.631 1.00 0.00 H new ATOM 0 HB THR A 6 11.070 0.460 -3.196 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.503 1.723 -1.122 1.00 0.00 H new ATOM 0 HG21 THR A 6 12.712 1.822 -4.448 1.00 0.00 H new ATOM 0 HG22 THR A 6 11.082 1.894 -5.158 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.692 3.257 -4.189 1.00 0.00 H new ATOM 80 N GLY A 7 8.188 0.275 -1.875 1.00 0.00 N ATOM 81 CA GLY A 7 7.593 -0.540 -0.832 1.00 0.00 C ATOM 82 C GLY A 7 6.607 -1.557 -1.377 1.00 0.00 C ATOM 83 O GLY A 7 6.647 -1.890 -2.562 1.00 0.00 O ATOM 0 H GLY A 7 7.830 0.100 -2.814 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.382 -1.060 -0.288 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.085 0.106 -0.117 1.00 0.00 H new ATOM 87 N PRO A 8 5.703 -2.075 -0.527 1.00 0.00 N ATOM 88 CA PRO A 8 4.704 -3.067 -0.940 1.00 0.00 C ATOM 89 C PRO A 8 3.848 -2.582 -2.106 1.00 0.00 C ATOM 90 O PRO A 8 3.863 -3.171 -3.187 1.00 0.00 O ATOM 91 CB PRO A 8 3.841 -3.254 0.312 1.00 0.00 C ATOM 92 CG PRO A 8 4.712 -2.831 1.444 1.00 0.00 C ATOM 93 CD PRO A 8 5.587 -1.737 0.903 1.00 0.00 C ATOM 0 HA PRO A 8 5.172 -3.986 -1.293 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.936 -2.649 0.262 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.525 -4.291 0.423 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.116 -2.475 2.284 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.311 -3.665 1.809 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.140 -0.754 1.049 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.560 -1.720 1.393 1.00 0.00 H new ATOM 101 N CYS A 9 3.100 -1.507 -1.880 1.00 0.00 N ATOM 102 CA CYS A 9 2.235 -0.947 -2.913 1.00 0.00 C ATOM 103 C CYS A 9 3.057 -0.443 -4.096 1.00 0.00 C ATOM 104 O CYS A 9 3.170 -1.120 -5.118 1.00 0.00 O ATOM 105 CB CYS A 9 1.387 0.190 -2.338 1.00 0.00 C ATOM 106 SG CYS A 9 -0.252 -0.333 -1.739 1.00 0.00 S ATOM 0 H CYS A 9 3.075 -1.006 -0.992 1.00 0.00 H new ATOM 0 HA CYS A 9 1.573 -1.737 -3.267 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.931 0.654 -1.516 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.255 0.954 -3.104 1.00 0.00 H new ATOM 111 N CYS A 10 3.627 0.750 -3.952 1.00 0.00 N ATOM 112 CA CYS A 10 4.438 1.347 -5.009 1.00 0.00 C ATOM 113 C CYS A 10 5.499 0.368 -5.509 1.00 0.00 C ATOM 114 O CYS A 10 6.268 -0.186 -4.723 1.00 0.00 O ATOM 115 CB CYS A 10 5.100 2.636 -4.507 1.00 0.00 C ATOM 116 SG CYS A 10 6.482 2.376 -3.344 1.00 0.00 S ATOM 0 H CYS A 10 3.542 1.323 -3.113 1.00 0.00 H new ATOM 0 HA CYS A 10 3.780 1.588 -5.844 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.466 3.199 -5.365 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.344 3.252 -4.020 1.00 0.00 H new ATOM 121 N ARG A 11 5.531 0.157 -6.821 1.00 0.00 N ATOM 122 CA ARG A 11 6.495 -0.757 -7.425 1.00 0.00 C ATOM 123 C ARG A 11 7.628 0.012 -8.097 1.00 0.00 C ATOM 124 O ARG A 11 8.741 0.078 -7.575 1.00 0.00 O ATOM 125 CB ARG A 11 5.800 -1.661 -8.445 1.00 0.00 C ATOM 126 CG ARG A 11 5.269 -2.955 -7.848 1.00 0.00 C ATOM 127 CD ARG A 11 6.160 -4.140 -8.189 1.00 0.00 C ATOM 128 NE ARG A 11 6.732 -4.757 -6.994 1.00 0.00 N ATOM 129 CZ ARG A 11 7.792 -4.278 -6.347 1.00 0.00 C ATOM 130 NH1 ARG A 11 8.398 -3.177 -6.774 1.00 0.00 N ATOM 131 NH2 ARG A 11 8.247 -4.902 -5.269 1.00 0.00 N ATOM 0 H ARG A 11 4.901 0.606 -7.486 1.00 0.00 H new ATOM 0 HA ARG A 11 6.920 -1.373 -6.633 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.974 -1.114 -8.899 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.502 -1.900 -9.244 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.197 -2.854 -6.765 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.261 -3.140 -8.218 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.581 -4.882 -8.739 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.964 -3.811 -8.847 1.00 0.00 H new ATOM 0 HE ARG A 11 6.293 -5.605 -6.635 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.052 -2.693 -7.602 1.00 0.00 H new ATOM 0 HH12 ARG A 11 9.210 -2.815 -6.274 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.785 -5.748 -4.936 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.059 -4.536 -4.772 1.00 0.00 H new ATOM 145 N GLN A 12 7.337 0.591 -9.258 1.00 0.00 N ATOM 146 CA GLN A 12 8.333 1.354 -10.001 1.00 0.00 C ATOM 147 C GLN A 12 8.290 2.829 -9.612 1.00 0.00 C ATOM 148 O GLN A 12 8.228 3.709 -10.471 1.00 0.00 O ATOM 149 CB GLN A 12 8.101 1.202 -11.506 1.00 0.00 C ATOM 150 CG GLN A 12 9.371 1.326 -12.333 1.00 0.00 C ATOM 151 CD GLN A 12 9.397 0.368 -13.507 1.00 0.00 C ATOM 152 OE1 GLN A 12 8.831 -0.724 -13.446 1.00 0.00 O ATOM 153 NE2 GLN A 12 10.057 0.773 -14.586 1.00 0.00 N ATOM 0 H GLN A 12 6.421 0.546 -9.704 1.00 0.00 H new ATOM 0 HA GLN A 12 9.318 0.961 -9.751 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.645 0.231 -11.699 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.389 1.959 -11.834 1.00 0.00 H new ATOM 0 HG2 GLN A 12 9.463 2.348 -12.701 1.00 0.00 H new ATOM 0 HG3 GLN A 12 10.235 1.138 -11.696 1.00 0.00 H new ATOM 0 HE21 GLN A 12 10.511 1.686 -14.593 1.00 0.00 H new ATOM 0 HE22 GLN A 12 10.109 0.171 -15.408 1.00 0.00 H new ATOM 162 N CYS A 13 8.323 3.092 -8.309 1.00 0.00 N ATOM 163 CA CYS A 13 8.289 4.460 -7.804 1.00 0.00 C ATOM 164 C CYS A 13 7.020 5.175 -8.256 1.00 0.00 C ATOM 165 O CYS A 13 7.017 6.390 -8.456 1.00 0.00 O ATOM 166 CB CYS A 13 9.521 5.232 -8.279 1.00 0.00 C ATOM 167 SG CYS A 13 11.105 4.472 -7.798 1.00 0.00 S ATOM 0 H CYS A 13 8.373 2.376 -7.584 1.00 0.00 H new ATOM 0 HA CYS A 13 8.293 4.419 -6.715 1.00 0.00 H new ATOM 0 HB2 CYS A 13 9.486 5.318 -9.365 1.00 0.00 H new ATOM 0 HB3 CYS A 13 9.479 6.245 -7.878 1.00 0.00 H new ATOM 172 N LYS A 14 5.942 4.414 -8.415 1.00 0.00 N ATOM 173 CA LYS A 14 4.665 4.974 -8.843 1.00 0.00 C ATOM 174 C LYS A 14 3.547 4.572 -7.886 1.00 0.00 C ATOM 175 O LYS A 14 3.103 3.424 -7.884 1.00 0.00 O ATOM 176 CB LYS A 14 4.331 4.511 -10.261 1.00 0.00 C ATOM 177 CG LYS A 14 5.037 5.309 -11.345 1.00 0.00 C ATOM 178 CD LYS A 14 4.627 4.847 -12.734 1.00 0.00 C ATOM 179 CE LYS A 14 3.356 5.541 -13.199 1.00 0.00 C ATOM 180 NZ LYS A 14 2.551 4.676 -14.104 1.00 0.00 N ATOM 0 H LYS A 14 5.927 3.407 -8.254 1.00 0.00 H new ATOM 0 HA LYS A 14 4.752 6.061 -8.835 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.599 3.459 -10.363 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.254 4.582 -10.413 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.804 6.367 -11.229 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.116 5.206 -11.230 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.433 5.051 -13.439 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.473 3.768 -12.729 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.756 5.818 -12.332 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.615 6.465 -13.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.693 5.185 -14.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.115 4.432 -14.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.282 3.805 -13.603 1.00 0.00 H new ATOM 194 N LEU A 15 3.098 5.524 -7.075 1.00 0.00 N ATOM 195 CA LEU A 15 2.032 5.268 -6.113 1.00 0.00 C ATOM 196 C LEU A 15 0.757 4.818 -6.820 1.00 0.00 C ATOM 197 O LEU A 15 0.190 5.555 -7.627 1.00 0.00 O ATOM 198 CB LEU A 15 1.755 6.523 -5.282 1.00 0.00 C ATOM 199 CG LEU A 15 1.468 6.268 -3.802 1.00 0.00 C ATOM 200 CD1 LEU A 15 2.714 5.752 -3.098 1.00 0.00 C ATOM 201 CD2 LEU A 15 0.963 7.538 -3.132 1.00 0.00 C ATOM 0 H LEU A 15 3.455 6.479 -7.065 1.00 0.00 H new ATOM 0 HA LEU A 15 2.359 4.467 -5.450 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.614 7.189 -5.360 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.904 7.048 -5.716 1.00 0.00 H new ATOM 0 HG LEU A 15 0.692 5.507 -3.727 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.491 5.576 -2.046 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.034 4.819 -3.562 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.511 6.491 -3.181 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.763 7.339 -2.079 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.718 8.319 -3.217 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.045 7.866 -3.620 1.00 0.00 H new ATOM 213 N LYS A 16 0.312 3.605 -6.510 1.00 0.00 N ATOM 214 CA LYS A 16 -0.897 3.057 -7.114 1.00 0.00 C ATOM 215 C LYS A 16 -2.129 3.852 -6.685 1.00 0.00 C ATOM 216 O LYS A 16 -2.171 4.399 -5.584 1.00 0.00 O ATOM 217 CB LYS A 16 -1.064 1.587 -6.727 1.00 0.00 C ATOM 218 CG LYS A 16 -0.347 0.627 -7.663 1.00 0.00 C ATOM 219 CD LYS A 16 1.109 0.448 -7.267 1.00 0.00 C ATOM 220 CE LYS A 16 2.007 0.326 -8.488 1.00 0.00 C ATOM 221 NZ LYS A 16 1.641 -0.845 -9.332 1.00 0.00 N ATOM 0 H LYS A 16 0.770 2.983 -5.844 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.798 3.131 -8.197 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.689 1.442 -5.714 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.126 1.342 -6.712 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.850 -0.340 -7.650 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.404 1.002 -8.685 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.429 1.296 -6.661 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.212 -0.443 -6.648 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.938 1.237 -9.082 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.045 0.232 -8.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.356 -0.973 -10.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.600 -1.700 -8.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.712 -0.681 -9.769 1.00 0.00 H new ATOM 235 N PRO A 17 -3.151 3.925 -7.555 1.00 0.00 N ATOM 236 CA PRO A 17 -4.387 4.657 -7.260 1.00 0.00 C ATOM 237 C PRO A 17 -5.003 4.242 -5.929 1.00 0.00 C ATOM 238 O PRO A 17 -4.943 3.074 -5.543 1.00 0.00 O ATOM 239 CB PRO A 17 -5.312 4.276 -8.419 1.00 0.00 C ATOM 240 CG PRO A 17 -4.394 3.916 -9.534 1.00 0.00 C ATOM 241 CD PRO A 17 -3.182 3.300 -8.891 1.00 0.00 C ATOM 0 HA PRO A 17 -4.213 5.729 -7.171 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.957 3.439 -8.152 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.963 5.105 -8.695 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.870 3.216 -10.220 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.122 4.797 -10.115 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.269 2.215 -8.826 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.275 3.514 -9.456 1.00 0.00 H new ATOM 249 N ALA A 18 -5.594 5.206 -5.231 1.00 0.00 N ATOM 250 CA ALA A 18 -6.222 4.942 -3.941 1.00 0.00 C ATOM 251 C ALA A 18 -7.305 3.876 -4.065 1.00 0.00 C ATOM 252 O ALA A 18 -8.435 4.166 -4.457 1.00 0.00 O ATOM 253 CB ALA A 18 -6.805 6.224 -3.367 1.00 0.00 C ATOM 0 H ALA A 18 -5.651 6.177 -5.537 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.456 4.567 -3.262 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.271 6.013 -2.404 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.010 6.957 -3.232 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.553 6.622 -4.052 1.00 0.00 H new ATOM 259 N GLY A 19 -6.952 2.640 -3.727 1.00 0.00 N ATOM 260 CA GLY A 19 -7.905 1.548 -3.806 1.00 0.00 C ATOM 261 C GLY A 19 -7.229 0.193 -3.883 1.00 0.00 C ATOM 262 O GLY A 19 -7.794 -0.814 -3.457 1.00 0.00 O ATOM 0 H GLY A 19 -6.023 2.375 -3.400 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.558 1.576 -2.934 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.538 1.685 -4.683 1.00 0.00 H new ATOM 266 N THR A 20 -6.017 0.168 -4.427 1.00 0.00 N ATOM 267 CA THR A 20 -5.263 -1.073 -4.558 1.00 0.00 C ATOM 268 C THR A 20 -5.017 -1.708 -3.193 1.00 0.00 C ATOM 269 O THR A 20 -5.031 -1.025 -2.168 1.00 0.00 O ATOM 270 CB THR A 20 -3.928 -0.812 -5.258 1.00 0.00 C ATOM 271 OG1 THR A 20 -4.027 0.304 -6.125 1.00 0.00 O ATOM 272 CG2 THR A 20 -3.442 -1.988 -6.078 1.00 0.00 C ATOM 0 H THR A 20 -5.536 0.993 -4.784 1.00 0.00 H new ATOM 0 HA THR A 20 -5.853 -1.764 -5.160 1.00 0.00 H new ATOM 0 HB THR A 20 -3.212 -0.628 -4.457 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.747 0.043 -7.027 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.491 -1.736 -6.547 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.308 -2.854 -5.429 1.00 0.00 H new ATOM 0 HG23 THR A 20 -4.176 -2.222 -6.849 1.00 0.00 H new ATOM 280 N THR A 21 -4.793 -3.018 -3.187 1.00 0.00 N ATOM 281 CA THR A 21 -4.545 -3.745 -1.947 1.00 0.00 C ATOM 282 C THR A 21 -3.095 -3.582 -1.502 1.00 0.00 C ATOM 283 O THR A 21 -2.207 -3.339 -2.320 1.00 0.00 O ATOM 284 CB THR A 21 -4.871 -5.228 -2.127 1.00 0.00 C ATOM 285 OG1 THR A 21 -4.641 -5.634 -3.465 1.00 0.00 O ATOM 286 CG2 THR A 21 -6.305 -5.571 -1.785 1.00 0.00 C ATOM 0 H THR A 21 -4.778 -3.598 -4.026 1.00 0.00 H new ATOM 0 HA THR A 21 -5.193 -3.329 -1.175 1.00 0.00 H new ATOM 0 HB THR A 21 -4.213 -5.754 -1.436 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.854 -6.586 -3.559 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.469 -6.638 -1.934 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.502 -5.316 -0.744 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.978 -5.006 -2.430 1.00 0.00 H new ATOM 294 N CYS A 22 -2.862 -3.717 -0.201 1.00 0.00 N ATOM 295 CA CYS A 22 -1.519 -3.586 0.353 1.00 0.00 C ATOM 296 C CYS A 22 -0.970 -4.944 0.777 1.00 0.00 C ATOM 297 O CYS A 22 -0.007 -5.444 0.195 1.00 0.00 O ATOM 298 CB CYS A 22 -1.530 -2.631 1.549 1.00 0.00 C ATOM 299 SG CYS A 22 -0.053 -1.570 1.666 1.00 0.00 S ATOM 0 H CYS A 22 -3.585 -3.917 0.490 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.871 -3.179 -0.423 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.415 -1.998 1.487 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.619 -3.214 2.465 1.00 0.00 H new ATOM 304 N TRP A 23 -1.588 -5.536 1.794 1.00 0.00 N ATOM 305 CA TRP A 23 -1.161 -6.837 2.295 1.00 0.00 C ATOM 306 C TRP A 23 -2.338 -7.804 2.369 1.00 0.00 C ATOM 307 O TRP A 23 -2.893 -8.043 3.441 1.00 0.00 O ATOM 308 CB TRP A 23 -0.521 -6.689 3.677 1.00 0.00 C ATOM 309 CG TRP A 23 0.169 -7.932 4.148 1.00 0.00 C ATOM 310 CD1 TRP A 23 0.847 -8.835 3.381 1.00 0.00 C ATOM 311 CD2 TRP A 23 0.246 -8.412 5.495 1.00 0.00 C ATOM 312 NE1 TRP A 23 1.342 -9.846 4.168 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.986 -9.609 5.470 1.00 0.00 C ATOM 314 CE3 TRP A 23 -0.238 -7.945 6.721 1.00 0.00 C ATOM 315 CZ2 TRP A 23 1.253 -10.345 6.622 1.00 0.00 C ATOM 316 CZ3 TRP A 23 0.027 -8.676 7.864 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.767 -9.864 7.808 1.00 0.00 C ATOM 0 H TRP A 23 -2.386 -5.135 2.287 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.424 -7.242 1.602 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.198 -5.871 3.651 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.291 -6.414 4.398 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.976 -8.765 2.311 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.886 -10.643 3.837 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -0.809 -7.030 6.774 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.823 -11.262 6.581 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.343 -8.325 8.816 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.958 -10.412 8.719 1.00 0.00 H new ATOM 328 N ARG A 24 -2.715 -8.358 1.220 1.00 0.00 N ATOM 329 CA ARG A 24 -3.826 -9.299 1.154 1.00 0.00 C ATOM 330 C ARG A 24 -3.321 -10.727 0.978 1.00 0.00 C ATOM 331 O ARG A 24 -3.314 -11.262 -0.131 1.00 0.00 O ATOM 332 CB ARG A 24 -4.764 -8.933 0.002 1.00 0.00 C ATOM 333 CG ARG A 24 -5.973 -9.848 -0.113 1.00 0.00 C ATOM 334 CD ARG A 24 -7.200 -9.236 0.543 1.00 0.00 C ATOM 335 NE ARG A 24 -8.080 -8.597 -0.433 1.00 0.00 N ATOM 336 CZ ARG A 24 -9.357 -8.301 -0.197 1.00 0.00 C ATOM 337 NH1 ARG A 24 -9.905 -8.585 0.977 1.00 0.00 N ATOM 338 NH2 ARG A 24 -10.087 -7.720 -1.139 1.00 0.00 N ATOM 0 H ARG A 24 -2.267 -8.171 0.323 1.00 0.00 H new ATOM 0 HA ARG A 24 -4.375 -9.240 2.094 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.107 -7.907 0.136 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.206 -8.963 -0.934 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -6.182 -10.046 -1.164 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -5.750 -10.807 0.354 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -7.751 -10.011 1.076 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -6.886 -8.501 1.284 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.694 -8.364 -1.348 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.348 -9.032 1.705 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.883 -8.356 1.152 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.671 -7.500 -2.044 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.065 -7.493 -0.959 1.00 0.00 H new ATOM 352 N THR A 25 -2.898 -11.339 2.079 1.00 0.00 N ATOM 353 CA THR A 25 -2.390 -12.706 2.046 1.00 0.00 C ATOM 354 C THR A 25 -3.531 -13.706 1.891 1.00 0.00 C ATOM 355 O THR A 25 -3.384 -14.732 1.227 1.00 0.00 O ATOM 356 CB THR A 25 -1.600 -13.010 3.320 1.00 0.00 C ATOM 357 OG1 THR A 25 -1.028 -14.304 3.259 1.00 0.00 O ATOM 358 CG2 THR A 25 -2.441 -12.939 4.577 1.00 0.00 C ATOM 0 H THR A 25 -2.897 -10.911 3.005 1.00 0.00 H new ATOM 0 HA THR A 25 -1.728 -12.800 1.185 1.00 0.00 H new ATOM 0 HB THR A 25 -0.830 -12.240 3.373 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.526 -14.479 4.082 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.820 -13.165 5.444 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.857 -11.937 4.680 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.252 -13.664 4.513 1.00 0.00 H new ATOM 366 N SER A 26 -4.667 -13.398 2.507 1.00 0.00 N ATOM 367 CA SER A 26 -5.836 -14.268 2.437 1.00 0.00 C ATOM 368 C SER A 26 -7.010 -13.662 3.197 1.00 0.00 C ATOM 369 O SER A 26 -8.157 -13.740 2.755 1.00 0.00 O ATOM 370 CB SER A 26 -5.505 -15.650 3.005 1.00 0.00 C ATOM 371 OG SER A 26 -4.541 -15.560 4.039 1.00 0.00 O ATOM 0 H SER A 26 -4.804 -12.552 3.061 1.00 0.00 H new ATOM 0 HA SER A 26 -6.118 -14.372 1.389 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.413 -16.115 3.390 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.130 -16.293 2.209 1.00 0.00 H new ATOM 0 HG SER A 26 -4.348 -16.456 4.386 1.00 0.00 H new ATOM 377 N VAL A 27 -6.716 -13.059 4.342 1.00 0.00 N ATOM 378 CA VAL A 27 -7.745 -12.437 5.167 1.00 0.00 C ATOM 379 C VAL A 27 -7.414 -10.976 5.454 1.00 0.00 C ATOM 380 O VAL A 27 -8.288 -10.110 5.410 1.00 0.00 O ATOM 381 CB VAL A 27 -7.924 -13.188 6.502 1.00 0.00 C ATOM 382 CG1 VAL A 27 -6.638 -13.156 7.314 1.00 0.00 C ATOM 383 CG2 VAL A 27 -9.081 -12.601 7.297 1.00 0.00 C ATOM 0 H VAL A 27 -5.772 -12.987 4.721 1.00 0.00 H new ATOM 0 HA VAL A 27 -8.677 -12.488 4.603 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.158 -14.229 6.280 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.786 -13.691 8.252 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.838 -13.632 6.747 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.367 -12.122 7.526 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.191 -13.145 8.235 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.882 -11.550 7.508 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.001 -12.687 6.718 1.00 0.00 H new ATOM 387 N SER A 28 -6.147 -10.712 5.746 1.00 0.00 N ATOM 388 CA SER A 28 -5.696 -9.356 6.041 1.00 0.00 C ATOM 389 C SER A 28 -5.948 -8.429 4.856 1.00 0.00 C ATOM 390 O SER A 28 -6.230 -8.884 3.748 1.00 0.00 O ATOM 391 CB SER A 28 -4.208 -9.358 6.395 1.00 0.00 C ATOM 392 OG SER A 28 -4.014 -9.552 7.785 1.00 0.00 O ATOM 0 H SER A 28 -5.412 -11.418 5.785 1.00 0.00 H new ATOM 0 HA SER A 28 -6.265 -8.987 6.894 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.700 -10.147 5.840 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.757 -8.413 6.090 1.00 0.00 H new ATOM 0 HG SER A 28 -3.055 -9.551 7.985 1.00 0.00 H new ATOM 398 N SER A 29 -5.845 -7.126 5.099 1.00 0.00 N ATOM 399 CA SER A 29 -6.061 -6.134 4.053 1.00 0.00 C ATOM 400 C SER A 29 -5.798 -4.726 4.576 1.00 0.00 C ATOM 401 O SER A 29 -6.681 -4.093 5.155 1.00 0.00 O ATOM 402 CB SER A 29 -7.490 -6.232 3.515 1.00 0.00 C ATOM 403 OG SER A 29 -8.425 -5.733 4.456 1.00 0.00 O ATOM 0 H SER A 29 -5.613 -6.733 6.011 1.00 0.00 H new ATOM 0 HA SER A 29 -5.360 -6.338 3.243 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.571 -5.670 2.584 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.724 -7.271 3.281 1.00 0.00 H new ATOM 0 HG SER A 29 -8.229 -4.791 4.644 1.00 0.00 H new ATOM 409 N HIS A 30 -4.578 -4.241 4.368 1.00 0.00 N ATOM 410 CA HIS A 30 -4.198 -2.908 4.819 1.00 0.00 C ATOM 411 C HIS A 30 -4.607 -1.851 3.799 1.00 0.00 C ATOM 412 O HIS A 30 -4.925 -0.717 4.157 1.00 0.00 O ATOM 413 CB HIS A 30 -2.690 -2.840 5.065 1.00 0.00 C ATOM 414 CG HIS A 30 -2.296 -3.173 6.470 1.00 0.00 C ATOM 415 ND1 HIS A 30 -0.988 -3.364 6.861 1.00 0.00 N ATOM 416 CD2 HIS A 30 -3.048 -3.348 7.583 1.00 0.00 C ATOM 417 CE1 HIS A 30 -0.952 -3.643 8.152 1.00 0.00 C ATOM 418 NE2 HIS A 30 -2.188 -3.638 8.613 1.00 0.00 N ATOM 0 H HIS A 30 -3.836 -4.752 3.890 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.721 -2.706 5.754 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.188 -3.527 4.383 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.336 -1.837 4.825 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.123 -3.273 7.648 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.062 -3.841 8.731 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -2.461 -3.820 9.579 1.00 0.00 H new ATOM 427 N TYR A 31 -4.596 -2.230 2.525 1.00 0.00 N ATOM 428 CA TYR A 31 -4.966 -1.314 1.452 1.00 0.00 C ATOM 429 C TYR A 31 -4.037 -0.105 1.424 1.00 0.00 C ATOM 430 O TYR A 31 -3.219 0.082 2.325 1.00 0.00 O ATOM 431 CB TYR A 31 -6.415 -0.855 1.622 1.00 0.00 C ATOM 432 CG TYR A 31 -7.415 -1.990 1.629 1.00 0.00 C ATOM 433 CD1 TYR A 31 -8.214 -2.230 2.739 1.00 0.00 C ATOM 434 CD2 TYR A 31 -7.558 -2.821 0.525 1.00 0.00 C ATOM 435 CE1 TYR A 31 -9.128 -3.267 2.750 1.00 0.00 C ATOM 436 CE2 TYR A 31 -8.471 -3.859 0.527 1.00 0.00 C ATOM 437 CZ TYR A 31 -9.252 -4.078 1.641 1.00 0.00 C ATOM 438 OH TYR A 31 -10.162 -5.110 1.648 1.00 0.00 O ATOM 0 H TYR A 31 -4.335 -3.165 2.211 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.869 -1.845 0.505 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.504 -0.299 2.555 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.666 -0.166 0.815 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.120 -1.596 3.608 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -6.946 -2.653 -0.349 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.741 -3.441 3.622 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -8.572 -4.495 -0.340 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.125 -5.584 0.791 1.00 0.00 H new ATOM 448 N CYS A 32 -4.170 0.713 0.385 1.00 0.00 N ATOM 449 CA CYS A 32 -3.342 1.905 0.241 1.00 0.00 C ATOM 450 C CYS A 32 -4.202 3.133 -0.039 1.00 0.00 C ATOM 451 O CYS A 32 -5.028 3.131 -0.952 1.00 0.00 O ATOM 452 CB CYS A 32 -2.325 1.711 -0.886 1.00 0.00 C ATOM 453 SG CYS A 32 -0.719 1.053 -0.332 1.00 0.00 S ATOM 0 H CYS A 32 -4.843 0.573 -0.369 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.809 2.064 1.178 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.746 1.034 -1.629 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.162 2.667 -1.383 1.00 0.00 H new ATOM 458 N THR A 33 -4.002 4.182 0.752 1.00 0.00 N ATOM 459 CA THR A 33 -4.759 5.418 0.590 1.00 0.00 C ATOM 460 C THR A 33 -4.326 6.160 -0.670 1.00 0.00 C ATOM 461 O THR A 33 -5.122 6.861 -1.294 1.00 0.00 O ATOM 462 CB THR A 33 -4.575 6.317 1.813 1.00 0.00 C ATOM 463 OG1 THR A 33 -5.209 7.569 1.615 1.00 0.00 O ATOM 464 CG2 THR A 33 -3.124 6.585 2.148 1.00 0.00 C ATOM 0 H THR A 33 -3.322 4.201 1.512 1.00 0.00 H new ATOM 0 HA THR A 33 -5.813 5.159 0.493 1.00 0.00 H new ATOM 0 HB THR A 33 -5.027 5.772 2.642 1.00 0.00 H new ATOM 0 HG1 THR A 33 -5.081 8.129 2.409 1.00 0.00 H new ATOM 0 HG21 THR A 33 -3.066 7.229 3.026 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.618 5.642 2.356 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.641 7.077 1.304 1.00 0.00 H new ATOM 472 N GLY A 34 -3.059 6.002 -1.039 1.00 0.00 N ATOM 473 CA GLY A 34 -2.543 6.664 -2.223 1.00 0.00 C ATOM 474 C GLY A 34 -1.772 7.926 -1.892 1.00 0.00 C ATOM 475 O GLY A 34 -1.704 8.851 -2.703 1.00 0.00 O ATOM 0 H GLY A 34 -2.380 5.427 -0.539 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.894 5.977 -2.766 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.371 6.912 -2.887 1.00 0.00 H new ATOM 479 N ARG A 35 -1.189 7.967 -0.698 1.00 0.00 N ATOM 480 CA ARG A 35 -0.419 9.126 -0.262 1.00 0.00 C ATOM 481 C ARG A 35 1.064 8.786 -0.157 1.00 0.00 C ATOM 482 O ARG A 35 1.925 9.627 -0.418 1.00 0.00 O ATOM 483 CB ARG A 35 -0.935 9.629 1.087 1.00 0.00 C ATOM 484 CG ARG A 35 -0.264 10.909 1.557 1.00 0.00 C ATOM 485 CD ARG A 35 -0.658 12.095 0.691 1.00 0.00 C ATOM 486 NE ARG A 35 -1.780 12.838 1.259 1.00 0.00 N ATOM 487 CZ ARG A 35 -2.153 14.047 0.845 1.00 0.00 C ATOM 488 NH1 ARG A 35 -1.498 14.652 -0.138 1.00 0.00 N ATOM 489 NH2 ARG A 35 -3.185 14.653 1.416 1.00 0.00 N ATOM 0 H ARG A 35 -1.235 7.211 -0.015 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.541 9.913 -1.006 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.010 9.797 1.016 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.783 8.853 1.837 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.539 11.106 2.593 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.818 10.783 1.533 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.197 12.761 0.577 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.923 11.744 -0.306 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.308 12.405 2.017 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.704 14.191 -0.581 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.789 15.578 -0.450 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.692 14.193 2.172 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.471 15.579 1.099 1.00 0.00 H new ATOM 503 N SER A 36 1.356 7.547 0.226 1.00 0.00 N ATOM 504 CA SER A 36 2.735 7.095 0.366 1.00 0.00 C ATOM 505 C SER A 36 2.813 5.572 0.339 1.00 0.00 C ATOM 506 O SER A 36 1.811 4.886 0.537 1.00 0.00 O ATOM 507 CB SER A 36 3.339 7.625 1.668 1.00 0.00 C ATOM 508 OG SER A 36 4.670 7.169 1.836 1.00 0.00 O ATOM 0 H SER A 36 0.656 6.838 0.445 1.00 0.00 H new ATOM 0 HA SER A 36 3.306 7.486 -0.476 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.323 8.715 1.663 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.731 7.301 2.513 1.00 0.00 H new ATOM 0 HG SER A 36 5.034 7.523 2.674 1.00 0.00 H new ATOM 514 N CYS A 37 4.010 5.050 0.092 1.00 0.00 N ATOM 515 CA CYS A 37 4.218 3.607 0.039 1.00 0.00 C ATOM 516 C CYS A 37 4.140 2.992 1.433 1.00 0.00 C ATOM 517 O CYS A 37 3.800 1.819 1.586 1.00 0.00 O ATOM 518 CB CYS A 37 5.573 3.289 -0.595 1.00 0.00 C ATOM 519 SG CYS A 37 5.578 1.786 -1.624 1.00 0.00 S ATOM 0 H CYS A 37 4.850 5.604 -0.075 1.00 0.00 H new ATOM 0 HA CYS A 37 3.427 3.175 -0.573 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.884 4.136 -1.207 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.315 3.178 0.196 1.00 0.00 H new ATOM 524 N GLU A 38 4.456 3.792 2.448 1.00 0.00 N ATOM 525 CA GLU A 38 4.421 3.324 3.830 1.00 0.00 C ATOM 526 C GLU A 38 3.035 2.800 4.194 1.00 0.00 C ATOM 527 O GLU A 38 2.064 3.556 4.229 1.00 0.00 O ATOM 528 CB GLU A 38 4.818 4.454 4.782 1.00 0.00 C ATOM 529 CG GLU A 38 5.332 3.964 6.126 1.00 0.00 C ATOM 530 CD GLU A 38 6.842 4.044 6.236 1.00 0.00 C ATOM 531 OE1 GLU A 38 7.532 3.444 5.385 1.00 0.00 O ATOM 532 OE2 GLU A 38 7.334 4.706 7.174 1.00 0.00 O ATOM 0 H GLU A 38 4.739 4.766 2.339 1.00 0.00 H new ATOM 0 HA GLU A 38 5.135 2.506 3.928 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.587 5.064 4.308 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.955 5.100 4.946 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.881 4.557 6.922 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.014 2.933 6.278 1.00 0.00 H new ATOM 539 N CYS A 39 2.951 1.501 4.463 1.00 0.00 N ATOM 540 CA CYS A 39 1.685 0.875 4.824 1.00 0.00 C ATOM 541 C CYS A 39 1.639 0.559 6.317 1.00 0.00 C ATOM 542 O CYS A 39 1.992 -0.543 6.737 1.00 0.00 O ATOM 543 CB CYS A 39 1.475 -0.404 4.013 1.00 0.00 C ATOM 544 SG CYS A 39 -0.245 -0.671 3.476 1.00 0.00 S ATOM 0 H CYS A 39 3.745 0.862 4.438 1.00 0.00 H new ATOM 0 HA CYS A 39 0.883 1.577 4.595 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.118 -0.373 3.134 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.794 -1.257 4.612 1.00 0.00 H new ATOM 549 N PRO A 40 1.202 1.526 7.142 1.00 0.00 N ATOM 550 CA PRO A 40 1.112 1.344 8.594 1.00 0.00 C ATOM 551 C PRO A 40 0.009 0.367 8.988 1.00 0.00 C ATOM 552 O PRO A 40 -0.836 0.007 8.168 1.00 0.00 O ATOM 553 CB PRO A 40 0.791 2.749 9.110 1.00 0.00 C ATOM 554 CG PRO A 40 0.125 3.430 7.966 1.00 0.00 C ATOM 555 CD PRO A 40 0.761 2.870 6.724 1.00 0.00 C ATOM 0 HA PRO A 40 2.027 0.922 9.009 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.138 2.711 9.982 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.696 3.276 9.412 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.949 3.244 7.972 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.262 4.510 8.021 1.00 0.00 H new ATOM 0 HD2 PRO A 40 0.053 2.821 5.897 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.599 3.482 6.391 1.00 0.00 H new ATOM 563 N SER A 41 0.023 -0.057 10.247 1.00 0.00 N ATOM 564 CA SER A 41 -0.976 -0.993 10.749 1.00 0.00 C ATOM 565 C SER A 41 -2.227 -0.254 11.216 1.00 0.00 C ATOM 566 O SER A 41 -2.643 -0.379 12.368 1.00 0.00 O ATOM 567 CB SER A 41 -0.397 -1.821 11.898 1.00 0.00 C ATOM 568 OG SER A 41 -1.108 -3.036 12.061 1.00 0.00 O ATOM 0 H SER A 41 0.715 0.233 10.938 1.00 0.00 H new ATOM 0 HA SER A 41 -1.255 -1.662 9.934 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.654 -2.035 11.703 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.439 -1.245 12.822 1.00 0.00 H new ATOM 0 HG SER A 41 -0.717 -3.547 12.800 1.00 0.00 H new ATOM 574 N TYR A 42 -2.824 0.516 10.312 1.00 0.00 N ATOM 575 CA TYR A 42 -4.028 1.275 10.629 1.00 0.00 C ATOM 576 C TYR A 42 -4.921 1.420 9.399 1.00 0.00 C ATOM 577 O TYR A 42 -5.043 2.506 8.832 1.00 0.00 O ATOM 578 CB TYR A 42 -3.656 2.657 11.172 1.00 0.00 C ATOM 579 CG TYR A 42 -4.629 3.185 12.202 1.00 0.00 C ATOM 580 CD1 TYR A 42 -5.963 3.400 11.880 1.00 0.00 C ATOM 581 CD2 TYR A 42 -4.212 3.470 13.497 1.00 0.00 C ATOM 582 CE1 TYR A 42 -6.854 3.883 12.819 1.00 0.00 C ATOM 583 CE2 TYR A 42 -5.098 3.953 14.441 1.00 0.00 C ATOM 584 CZ TYR A 42 -6.417 4.158 14.097 1.00 0.00 C ATOM 585 OH TYR A 42 -7.302 4.639 15.035 1.00 0.00 O ATOM 0 H TYR A 42 -2.493 0.631 9.354 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.581 0.729 11.393 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -2.661 2.608 11.615 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -3.601 3.361 10.342 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -6.309 3.186 10.880 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -3.179 3.311 13.770 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -7.888 4.044 12.553 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -4.759 4.169 15.443 1.00 0.00 H new ATOM 0 HH TYR A 42 -6.834 4.779 15.885 1.00 0.00 H new