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 Single : A 5 THR OG1 : rot 34:sc= 0.514 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -144:sc= 0.653 (180deg=0.118) USER MOD Single : A 20 THR OG1 : rot -140:sc= 0.0811 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0169 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0.175 USER MOD Single : A 29 SER OG : rot 22:sc= 0.0421 USER MOD Single : A 30 HIS : no HD1:sc=-0.00643 X(o=-0.0064,f=-0.15) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0265 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0.00161 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 12.696 8.549 -4.569 1.00 0.00 N ATOM 43 CA CYS A 4 11.565 7.980 -5.294 1.00 0.00 C ATOM 44 C CYS A 4 10.661 7.188 -4.356 1.00 0.00 C ATOM 45 O CYS A 4 11.121 6.623 -3.364 1.00 0.00 O ATOM 46 CB CYS A 4 12.060 7.079 -6.426 1.00 0.00 C ATOM 47 SG CYS A 4 10.750 6.533 -7.569 1.00 0.00 S ATOM 0 HA CYS A 4 10.987 8.801 -5.719 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.823 7.612 -6.993 1.00 0.00 H new ATOM 0 HB3 CYS A 4 12.539 6.201 -5.994 1.00 0.00 H new ATOM 52 N THR A 5 9.371 7.150 -4.677 1.00 0.00 N ATOM 53 CA THR A 5 8.402 6.426 -3.863 1.00 0.00 C ATOM 54 C THR A 5 8.620 4.920 -3.967 1.00 0.00 C ATOM 55 O THR A 5 8.364 4.317 -5.008 1.00 0.00 O ATOM 56 CB THR A 5 6.978 6.778 -4.296 1.00 0.00 C ATOM 57 OG1 THR A 5 6.787 6.493 -5.670 1.00 0.00 O ATOM 58 CG2 THR A 5 6.628 8.234 -4.076 1.00 0.00 C ATOM 0 H THR A 5 8.973 7.612 -5.495 1.00 0.00 H new ATOM 0 HA THR A 5 8.543 6.724 -2.824 1.00 0.00 H new ATOM 0 HB THR A 5 6.327 6.166 -3.672 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.309 5.701 -5.916 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.605 8.416 -4.404 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.717 8.474 -3.016 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.310 8.863 -4.649 1.00 0.00 H new ATOM 66 N THR A 6 9.095 4.320 -2.881 1.00 0.00 N ATOM 67 CA THR A 6 9.348 2.884 -2.850 1.00 0.00 C ATOM 68 C THR A 6 8.749 2.253 -1.597 1.00 0.00 C ATOM 69 O THR A 6 8.902 2.775 -0.493 1.00 0.00 O ATOM 70 CB THR A 6 10.852 2.609 -2.905 1.00 0.00 C ATOM 71 OG1 THR A 6 11.550 3.456 -2.010 1.00 0.00 O ATOM 72 CG2 THR A 6 11.446 2.806 -4.283 1.00 0.00 C ATOM 0 H THR A 6 9.313 4.806 -2.011 1.00 0.00 H new ATOM 0 HA THR A 6 8.872 2.437 -3.723 1.00 0.00 H new ATOM 0 HB THR A 6 10.965 1.562 -2.625 1.00 0.00 H new ATOM 0 HG1 THR A 6 12.510 3.264 -2.059 1.00 0.00 H new ATOM 0 HG21 THR A 6 12.515 2.595 -4.252 1.00 0.00 H new ATOM 0 HG22 THR A 6 10.963 2.129 -4.988 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.289 3.836 -4.603 1.00 0.00 H new ATOM 80 N GLY A 7 8.067 1.126 -1.776 1.00 0.00 N ATOM 81 CA GLY A 7 7.456 0.443 -0.652 1.00 0.00 C ATOM 82 C GLY A 7 6.308 -0.456 -1.073 1.00 0.00 C ATOM 83 O GLY A 7 6.021 -0.581 -2.263 1.00 0.00 O ATOM 0 H GLY A 7 7.927 0.674 -2.680 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.211 -0.153 -0.139 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.092 1.181 0.063 1.00 0.00 H new ATOM 87 N PRO A 8 5.627 -1.100 -0.110 1.00 0.00 N ATOM 88 CA PRO A 8 4.500 -1.993 -0.402 1.00 0.00 C ATOM 89 C PRO A 8 3.449 -1.329 -1.284 1.00 0.00 C ATOM 90 O PRO A 8 2.881 -1.961 -2.174 1.00 0.00 O ATOM 91 CB PRO A 8 3.922 -2.301 0.981 1.00 0.00 C ATOM 92 CG PRO A 8 5.062 -2.113 1.919 1.00 0.00 C ATOM 93 CD PRO A 8 5.901 -1.009 1.336 1.00 0.00 C ATOM 0 HA PRO A 8 4.814 -2.879 -0.953 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.096 -1.632 1.223 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.533 -3.318 1.030 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.708 -1.849 2.916 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.640 -3.031 2.019 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.620 -0.036 1.738 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.960 -1.150 1.554 1.00 0.00 H new ATOM 101 N CYS A 9 3.194 -0.049 -1.030 1.00 0.00 N ATOM 102 CA CYS A 9 2.210 0.702 -1.801 1.00 0.00 C ATOM 103 C CYS A 9 2.888 1.542 -2.878 1.00 0.00 C ATOM 104 O CYS A 9 2.411 2.621 -3.230 1.00 0.00 O ATOM 105 CB CYS A 9 1.386 1.602 -0.878 1.00 0.00 C ATOM 106 SG CYS A 9 -0.151 2.229 -1.629 1.00 0.00 S ATOM 0 H CYS A 9 3.655 0.489 -0.296 1.00 0.00 H new ATOM 0 HA CYS A 9 1.546 -0.012 -2.288 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.136 1.046 0.025 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.000 2.449 -0.571 1.00 0.00 H new ATOM 111 N CYS A 10 4.005 1.041 -3.397 1.00 0.00 N ATOM 112 CA CYS A 10 4.749 1.747 -4.433 1.00 0.00 C ATOM 113 C CYS A 10 5.498 0.765 -5.329 1.00 0.00 C ATOM 114 O CYS A 10 6.238 -0.091 -4.845 1.00 0.00 O ATOM 115 CB CYS A 10 5.735 2.732 -3.802 1.00 0.00 C ATOM 116 SG CYS A 10 4.944 4.042 -2.812 1.00 0.00 S ATOM 0 H CYS A 10 4.414 0.150 -3.117 1.00 0.00 H new ATOM 0 HA CYS A 10 4.036 2.299 -5.045 1.00 0.00 H new ATOM 0 HB2 CYS A 10 6.428 2.180 -3.167 1.00 0.00 H new ATOM 0 HB3 CYS A 10 6.326 3.195 -4.592 1.00 0.00 H new ATOM 121 N ARG A 11 5.300 0.896 -6.636 1.00 0.00 N ATOM 122 CA ARG A 11 5.957 0.020 -7.600 1.00 0.00 C ATOM 123 C ARG A 11 6.370 0.796 -8.847 1.00 0.00 C ATOM 124 O ARG A 11 5.742 1.791 -9.207 1.00 0.00 O ATOM 125 CB ARG A 11 5.030 -1.134 -7.987 1.00 0.00 C ATOM 126 CG ARG A 11 5.760 -2.441 -8.244 1.00 0.00 C ATOM 127 CD ARG A 11 6.108 -2.605 -9.715 1.00 0.00 C ATOM 128 NE ARG A 11 7.291 -3.441 -9.909 1.00 0.00 N ATOM 129 CZ ARG A 11 7.657 -3.946 -11.084 1.00 0.00 C ATOM 130 NH1 ARG A 11 6.936 -3.703 -12.172 1.00 0.00 N ATOM 131 NH2 ARG A 11 8.747 -4.696 -11.172 1.00 0.00 N ATOM 0 H ARG A 11 4.690 1.600 -7.052 1.00 0.00 H new ATOM 0 HA ARG A 11 6.854 -0.385 -7.132 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.301 -1.285 -7.191 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.473 -0.857 -8.882 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.672 -2.473 -7.648 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.138 -3.276 -7.921 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.262 -3.047 -10.240 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.281 -1.624 -10.158 1.00 0.00 H new ATOM 0 HE ARG A 11 7.870 -3.649 -9.096 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.097 -3.127 -12.109 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.221 -4.093 -13.070 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.304 -4.885 -10.339 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.028 -5.083 -12.073 1.00 0.00 H new ATOM 145 N GLN A 12 7.430 0.333 -9.501 1.00 0.00 N ATOM 146 CA GLN A 12 7.927 0.983 -10.708 1.00 0.00 C ATOM 147 C GLN A 12 8.344 2.422 -10.418 1.00 0.00 C ATOM 148 O GLN A 12 8.166 3.310 -11.252 1.00 0.00 O ATOM 149 CB GLN A 12 6.859 0.960 -11.802 1.00 0.00 C ATOM 150 CG GLN A 12 6.876 -0.307 -12.642 1.00 0.00 C ATOM 151 CD GLN A 12 6.600 -0.038 -14.108 1.00 0.00 C ATOM 152 OE1 GLN A 12 7.432 -0.320 -14.970 1.00 0.00 O ATOM 153 NE2 GLN A 12 5.427 0.513 -14.398 1.00 0.00 N ATOM 0 H GLN A 12 7.961 -0.490 -9.216 1.00 0.00 H new ATOM 0 HA GLN A 12 8.802 0.432 -11.053 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.877 1.068 -11.342 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.001 1.821 -12.455 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.847 -0.792 -12.542 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.131 -1.003 -12.258 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.767 0.730 -13.651 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.186 0.719 -15.368 1.00 0.00 H new ATOM 162 N CYS A 13 8.899 2.645 -9.231 1.00 0.00 N ATOM 163 CA CYS A 13 9.341 3.976 -8.832 1.00 0.00 C ATOM 164 C CYS A 13 8.171 4.955 -8.814 1.00 0.00 C ATOM 165 O CYS A 13 8.324 6.127 -9.158 1.00 0.00 O ATOM 166 CB CYS A 13 10.430 4.480 -9.780 1.00 0.00 C ATOM 167 SG CYS A 13 11.744 5.439 -8.959 1.00 0.00 S ATOM 0 H CYS A 13 9.053 1.921 -8.529 1.00 0.00 H new ATOM 0 HA CYS A 13 9.750 3.909 -7.824 1.00 0.00 H new ATOM 0 HB2 CYS A 13 10.880 3.626 -10.286 1.00 0.00 H new ATOM 0 HB3 CYS A 13 9.969 5.100 -10.549 1.00 0.00 H new ATOM 172 N LYS A 14 7.003 4.466 -8.412 1.00 0.00 N ATOM 173 CA LYS A 14 5.807 5.298 -8.350 1.00 0.00 C ATOM 174 C LYS A 14 4.861 4.810 -7.256 1.00 0.00 C ATOM 175 O LYS A 14 4.989 3.689 -6.765 1.00 0.00 O ATOM 176 CB LYS A 14 5.087 5.296 -9.700 1.00 0.00 C ATOM 177 CG LYS A 14 3.981 6.333 -9.801 1.00 0.00 C ATOM 178 CD LYS A 14 3.572 6.571 -11.246 1.00 0.00 C ATOM 179 CE LYS A 14 2.390 7.522 -11.340 1.00 0.00 C ATOM 180 NZ LYS A 14 2.497 8.426 -12.519 1.00 0.00 N ATOM 0 H LYS A 14 6.859 3.498 -8.124 1.00 0.00 H new ATOM 0 HA LYS A 14 6.116 6.316 -8.112 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.815 5.475 -10.491 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.663 4.307 -9.875 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.116 6.001 -9.227 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.318 7.270 -9.358 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.416 6.981 -11.801 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.314 5.621 -11.714 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.466 6.947 -11.406 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.330 8.118 -10.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.672 9.059 -12.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.366 8.993 -12.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.528 7.858 -13.390 1.00 0.00 H new ATOM 194 N LEU A 15 3.912 5.661 -6.879 1.00 0.00 N ATOM 195 CA LEU A 15 2.945 5.317 -5.844 1.00 0.00 C ATOM 196 C LEU A 15 1.762 4.558 -6.435 1.00 0.00 C ATOM 197 O LEU A 15 1.376 4.784 -7.582 1.00 0.00 O ATOM 198 CB LEU A 15 2.453 6.581 -5.136 1.00 0.00 C ATOM 199 CG LEU A 15 2.158 6.415 -3.644 1.00 0.00 C ATOM 200 CD1 LEU A 15 2.338 7.737 -2.915 1.00 0.00 C ATOM 201 CD2 LEU A 15 0.751 5.876 -3.437 1.00 0.00 C ATOM 0 H LEU A 15 3.792 6.593 -7.275 1.00 0.00 H new ATOM 0 HA LEU A 15 3.441 4.672 -5.118 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.203 7.362 -5.258 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.547 6.928 -5.633 1.00 0.00 H new ATOM 0 HG LEU A 15 2.865 5.697 -3.230 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.124 7.600 -1.855 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.365 8.083 -3.036 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.655 8.478 -3.330 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.558 5.764 -2.370 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.029 6.571 -3.866 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.657 4.907 -3.927 1.00 0.00 H new ATOM 213 N LYS A 16 1.189 3.656 -5.645 1.00 0.00 N ATOM 214 CA LYS A 16 0.050 2.863 -6.090 1.00 0.00 C ATOM 215 C LYS A 16 -1.241 3.675 -6.016 1.00 0.00 C ATOM 216 O LYS A 16 -1.352 4.610 -5.223 1.00 0.00 O ATOM 217 CB LYS A 16 -0.081 1.597 -5.240 1.00 0.00 C ATOM 218 CG LYS A 16 0.697 0.413 -5.789 1.00 0.00 C ATOM 219 CD LYS A 16 0.841 -0.688 -4.751 1.00 0.00 C ATOM 220 CE LYS A 16 0.886 -2.062 -5.399 1.00 0.00 C ATOM 221 NZ LYS A 16 1.299 -3.119 -4.434 1.00 0.00 N ATOM 0 H LYS A 16 1.495 3.456 -4.693 1.00 0.00 H new ATOM 0 HA LYS A 16 0.221 2.579 -7.128 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.265 1.811 -4.229 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.134 1.326 -5.166 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.190 0.020 -6.670 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.685 0.743 -6.111 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.751 -0.527 -4.173 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.006 -0.642 -4.052 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.096 -2.304 -5.804 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.582 -2.045 -6.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.884 -3.826 -4.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.848 -2.689 -3.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.454 -3.580 -4.042 1.00 0.00 H new ATOM 235 N PRO A 17 -2.239 3.326 -6.846 1.00 0.00 N ATOM 236 CA PRO A 17 -3.527 4.028 -6.871 1.00 0.00 C ATOM 237 C PRO A 17 -4.350 3.770 -5.613 1.00 0.00 C ATOM 238 O PRO A 17 -4.341 2.666 -5.068 1.00 0.00 O ATOM 239 CB PRO A 17 -4.228 3.442 -8.098 1.00 0.00 C ATOM 240 CG PRO A 17 -3.620 2.095 -8.276 1.00 0.00 C ATOM 241 CD PRO A 17 -2.191 2.223 -7.824 1.00 0.00 C ATOM 0 HA PRO A 17 -3.401 5.110 -6.913 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.305 3.373 -7.943 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.072 4.066 -8.978 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.150 1.347 -7.687 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.673 1.777 -9.317 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.829 1.300 -7.371 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.525 2.453 -8.656 1.00 0.00 H new ATOM 249 N ALA A 18 -5.062 4.796 -5.158 1.00 0.00 N ATOM 250 CA ALA A 18 -5.892 4.680 -3.965 1.00 0.00 C ATOM 251 C ALA A 18 -6.955 3.601 -4.137 1.00 0.00 C ATOM 252 O ALA A 18 -8.042 3.863 -4.653 1.00 0.00 O ATOM 253 CB ALA A 18 -6.542 6.018 -3.644 1.00 0.00 C ATOM 0 H ALA A 18 -5.081 5.716 -5.597 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.251 4.390 -3.133 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.159 5.918 -2.751 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.768 6.766 -3.468 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.165 6.330 -4.482 1.00 0.00 H new ATOM 259 N GLY A 19 -6.634 2.387 -3.703 1.00 0.00 N ATOM 260 CA GLY A 19 -7.572 1.286 -3.818 1.00 0.00 C ATOM 261 C GLY A 19 -6.894 -0.067 -3.716 1.00 0.00 C ATOM 262 O GLY A 19 -7.504 -1.043 -3.279 1.00 0.00 O ATOM 0 H GLY A 19 -5.741 2.146 -3.274 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.325 1.371 -3.035 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.095 1.356 -4.772 1.00 0.00 H new ATOM 266 N THR A 20 -5.630 -0.125 -4.121 1.00 0.00 N ATOM 267 CA THR A 20 -4.869 -1.368 -4.073 1.00 0.00 C ATOM 268 C THR A 20 -4.762 -1.886 -2.642 1.00 0.00 C ATOM 269 O THR A 20 -4.962 -1.139 -1.684 1.00 0.00 O ATOM 270 CB THR A 20 -3.471 -1.157 -4.657 1.00 0.00 C ATOM 271 OG1 THR A 20 -3.469 -0.080 -5.577 1.00 0.00 O ATOM 272 CG2 THR A 20 -2.933 -2.376 -5.375 1.00 0.00 C ATOM 0 H THR A 20 -5.111 0.674 -4.486 1.00 0.00 H new ATOM 0 HA THR A 20 -5.397 -2.111 -4.671 1.00 0.00 H new ATOM 0 HB THR A 20 -2.829 -0.946 -3.802 1.00 0.00 H new ATOM 0 HG1 THR A 20 -2.903 -0.307 -6.345 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.939 -2.159 -5.765 1.00 0.00 H new ATOM 0 HG22 THR A 20 -2.875 -3.212 -4.679 1.00 0.00 H new ATOM 0 HG23 THR A 20 -3.597 -2.636 -6.199 1.00 0.00 H new ATOM 280 N THR A 21 -4.444 -3.169 -2.505 1.00 0.00 N ATOM 281 CA THR A 21 -4.311 -3.787 -1.191 1.00 0.00 C ATOM 282 C THR A 21 -2.844 -4.034 -0.853 1.00 0.00 C ATOM 283 O THR A 21 -2.124 -4.687 -1.608 1.00 0.00 O ATOM 284 CB THR A 21 -5.085 -5.105 -1.143 1.00 0.00 C ATOM 285 OG1 THR A 21 -5.070 -5.742 -2.408 1.00 0.00 O ATOM 286 CG2 THR A 21 -6.532 -4.934 -0.732 1.00 0.00 C ATOM 0 H THR A 21 -4.274 -3.801 -3.288 1.00 0.00 H new ATOM 0 HA THR A 21 -4.727 -3.103 -0.451 1.00 0.00 H new ATOM 0 HB THR A 21 -4.579 -5.710 -0.391 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.569 -6.584 -2.356 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.024 -5.907 -0.718 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.578 -4.490 0.262 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.038 -4.282 -1.444 1.00 0.00 H new ATOM 294 N CYS A 22 -2.408 -3.507 0.287 1.00 0.00 N ATOM 295 CA CYS A 22 -1.027 -3.670 0.726 1.00 0.00 C ATOM 296 C CYS A 22 -0.776 -5.092 1.215 1.00 0.00 C ATOM 297 O CYS A 22 0.323 -5.627 1.064 1.00 0.00 O ATOM 298 CB CYS A 22 -0.702 -2.671 1.838 1.00 0.00 C ATOM 299 SG CYS A 22 -0.027 -1.087 1.240 1.00 0.00 S ATOM 0 H CYS A 22 -2.991 -2.964 0.923 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.376 -3.478 -0.127 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.608 -2.474 2.412 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.016 -3.125 2.521 1.00 0.00 H new ATOM 304 N TRP A 23 -1.802 -5.701 1.802 1.00 0.00 N ATOM 305 CA TRP A 23 -1.692 -7.062 2.313 1.00 0.00 C ATOM 306 C TRP A 23 -3.068 -7.709 2.438 1.00 0.00 C ATOM 307 O TRP A 23 -3.911 -7.253 3.211 1.00 0.00 O ATOM 308 CB TRP A 23 -0.990 -7.064 3.672 1.00 0.00 C ATOM 309 CG TRP A 23 -0.375 -8.384 4.021 1.00 0.00 C ATOM 310 CD1 TRP A 23 0.292 -9.226 3.179 1.00 0.00 C ATOM 311 CD2 TRP A 23 -0.370 -9.015 5.307 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.711 -10.343 3.862 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.317 -10.236 5.170 1.00 0.00 C ATOM 314 CE3 TRP A 23 -0.880 -8.666 6.561 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.506 -11.108 6.239 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -0.691 -9.533 7.621 1.00 0.00 C ATOM 317 CH2 TRP A 23 -0.003 -10.741 7.455 1.00 0.00 C ATOM 0 H TRP A 23 -2.718 -5.273 1.935 1.00 0.00 H new ATOM 0 HA TRP A 23 -1.100 -7.642 1.605 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.214 -6.298 3.673 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.709 -6.791 4.444 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.465 -9.042 2.129 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.230 -11.124 3.461 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -1.412 -7.736 6.699 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.035 -12.041 6.113 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -1.081 -9.274 8.594 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.129 -11.396 8.303 1.00 0.00 H new ATOM 328 N ARG A 24 -3.287 -8.773 1.673 1.00 0.00 N ATOM 329 CA ARG A 24 -4.561 -9.482 1.698 1.00 0.00 C ATOM 330 C ARG A 24 -4.398 -10.911 1.188 1.00 0.00 C ATOM 331 O ARG A 24 -4.016 -11.131 0.039 1.00 0.00 O ATOM 332 CB ARG A 24 -5.598 -8.742 0.852 1.00 0.00 C ATOM 333 CG ARG A 24 -6.969 -9.398 0.858 1.00 0.00 C ATOM 334 CD ARG A 24 -7.671 -9.234 -0.481 1.00 0.00 C ATOM 335 NE ARG A 24 -8.515 -8.042 -0.514 1.00 0.00 N ATOM 336 CZ ARG A 24 -9.389 -7.780 -1.483 1.00 0.00 C ATOM 337 NH1 ARG A 24 -9.538 -8.622 -2.498 1.00 0.00 N ATOM 338 NH2 ARG A 24 -10.117 -6.673 -1.436 1.00 0.00 N ATOM 0 H ARG A 24 -2.599 -9.163 1.028 1.00 0.00 H new ATOM 0 HA ARG A 24 -4.906 -9.520 2.731 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.692 -7.720 1.219 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -5.239 -8.680 -0.175 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -6.865 -10.458 1.088 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -7.580 -8.959 1.647 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.927 -9.174 -1.275 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.280 -10.115 -0.681 1.00 0.00 H new ATOM 0 HE ARG A 24 -8.430 -7.372 0.250 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -8.981 -9.476 -2.539 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.209 -8.416 -3.238 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.007 -6.023 -0.658 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.787 -6.471 -2.178 1.00 0.00 H new ATOM 352 N THR A 25 -4.690 -11.878 2.051 1.00 0.00 N ATOM 353 CA THR A 25 -4.576 -13.286 1.688 1.00 0.00 C ATOM 354 C THR A 25 -5.048 -14.182 2.829 1.00 0.00 C ATOM 355 O THR A 25 -4.240 -14.803 3.520 1.00 0.00 O ATOM 356 CB THR A 25 -3.130 -13.624 1.321 1.00 0.00 C ATOM 357 OG1 THR A 25 -3.014 -14.985 0.944 1.00 0.00 O ATOM 358 CG2 THR A 25 -2.153 -13.376 2.449 1.00 0.00 C ATOM 0 H THR A 25 -5.007 -11.713 3.006 1.00 0.00 H new ATOM 0 HA THR A 25 -5.214 -13.466 0.823 1.00 0.00 H new ATOM 0 HB THR A 25 -2.879 -12.961 0.493 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.083 -15.182 0.711 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.146 -13.636 2.122 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.182 -12.324 2.731 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.425 -13.989 3.308 1.00 0.00 H new ATOM 366 N SER A 26 -6.362 -14.245 3.021 1.00 0.00 N ATOM 367 CA SER A 26 -6.943 -15.065 4.078 1.00 0.00 C ATOM 368 C SER A 26 -6.431 -14.631 5.448 1.00 0.00 C ATOM 369 O SER A 26 -6.317 -15.445 6.364 1.00 0.00 O ATOM 370 CB SER A 26 -6.617 -16.541 3.843 1.00 0.00 C ATOM 371 OG SER A 26 -7.060 -16.965 2.566 1.00 0.00 O ATOM 0 H SER A 26 -7.045 -13.738 2.458 1.00 0.00 H new ATOM 0 HA SER A 26 -8.024 -14.930 4.056 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.542 -16.697 3.928 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.089 -17.148 4.615 1.00 0.00 H new ATOM 0 HG SER A 26 -6.838 -17.911 2.440 1.00 0.00 H new ATOM 377 N VAL A 27 -6.126 -13.345 5.580 1.00 0.00 N ATOM 378 CA VAL A 27 -5.627 -12.804 6.840 1.00 0.00 C ATOM 379 C VAL A 27 -6.323 -11.494 7.191 1.00 0.00 C ATOM 380 O VAL A 27 -6.729 -11.281 8.333 1.00 0.00 O ATOM 381 CB VAL A 27 -4.103 -12.572 6.788 1.00 0.00 C ATOM 382 CG1 VAL A 27 -3.750 -11.558 5.711 1.00 0.00 C ATOM 383 CG2 VAL A 27 -3.582 -12.124 8.145 1.00 0.00 C ATOM 0 H VAL A 27 -6.215 -12.658 4.831 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.846 -13.543 7.611 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.622 -13.516 6.534 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.670 -11.409 5.691 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.083 -11.927 4.741 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -4.243 -10.610 5.928 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.505 -11.966 8.087 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -4.071 -11.193 8.433 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.796 -12.892 8.889 1.00 0.00 H new ATOM 387 N SER A 28 -6.457 -10.621 6.201 1.00 0.00 N ATOM 388 CA SER A 28 -7.103 -9.330 6.400 1.00 0.00 C ATOM 389 C SER A 28 -7.399 -8.657 5.064 1.00 0.00 C ATOM 390 O SER A 28 -7.237 -9.262 4.004 1.00 0.00 O ATOM 391 CB SER A 28 -6.221 -8.421 7.258 1.00 0.00 C ATOM 392 OG SER A 28 -6.980 -7.378 7.845 1.00 0.00 O ATOM 0 H SER A 28 -6.126 -10.784 5.250 1.00 0.00 H new ATOM 0 HA SER A 28 -8.047 -9.501 6.917 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.740 -9.009 8.040 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.427 -7.996 6.644 1.00 0.00 H new ATOM 0 HG SER A 28 -6.393 -6.813 8.389 1.00 0.00 H new ATOM 398 N SER A 29 -7.833 -7.402 5.122 1.00 0.00 N ATOM 399 CA SER A 29 -8.151 -6.647 3.916 1.00 0.00 C ATOM 400 C SER A 29 -7.764 -5.180 4.074 1.00 0.00 C ATOM 401 O SER A 29 -8.592 -4.345 4.439 1.00 0.00 O ATOM 402 CB SER A 29 -9.643 -6.761 3.596 1.00 0.00 C ATOM 403 OG SER A 29 -9.922 -7.952 2.881 1.00 0.00 O ATOM 0 H SER A 29 -7.972 -6.887 5.991 1.00 0.00 H new ATOM 0 HA SER A 29 -7.576 -7.069 3.092 1.00 0.00 H new ATOM 0 HB2 SER A 29 -10.219 -6.745 4.521 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.959 -5.898 3.009 1.00 0.00 H new ATOM 0 HG SER A 29 -9.208 -8.604 3.040 1.00 0.00 H new ATOM 409 N HIS A 30 -6.501 -4.873 3.798 1.00 0.00 N ATOM 410 CA HIS A 30 -6.004 -3.507 3.910 1.00 0.00 C ATOM 411 C HIS A 30 -6.358 -2.696 2.667 1.00 0.00 C ATOM 412 O HIS A 30 -7.014 -3.196 1.753 1.00 0.00 O ATOM 413 CB HIS A 30 -4.489 -3.508 4.118 1.00 0.00 C ATOM 414 CG HIS A 30 -4.067 -4.083 5.434 1.00 0.00 C ATOM 415 ND1 HIS A 30 -2.804 -4.587 5.666 1.00 0.00 N ATOM 416 CD2 HIS A 30 -4.747 -4.233 6.596 1.00 0.00 C ATOM 417 CE1 HIS A 30 -2.726 -5.022 6.911 1.00 0.00 C ATOM 418 NE2 HIS A 30 -3.892 -4.818 7.496 1.00 0.00 N ATOM 0 H HIS A 30 -5.803 -5.552 3.495 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.481 -3.043 4.773 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -4.020 -4.077 3.315 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.119 -2.485 4.042 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.772 -3.946 6.780 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.857 -5.468 7.372 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -4.120 -5.057 8.461 1.00 0.00 H new ATOM 427 N TYR A 31 -5.918 -1.442 2.640 1.00 0.00 N ATOM 428 CA TYR A 31 -6.188 -0.562 1.509 1.00 0.00 C ATOM 429 C TYR A 31 -5.200 0.599 1.476 1.00 0.00 C ATOM 430 O TYR A 31 -4.688 1.022 2.513 1.00 0.00 O ATOM 431 CB TYR A 31 -7.619 -0.027 1.583 1.00 0.00 C ATOM 432 CG TYR A 31 -8.652 -0.979 1.023 1.00 0.00 C ATOM 433 CD1 TYR A 31 -8.450 -1.615 -0.195 1.00 0.00 C ATOM 434 CD2 TYR A 31 -9.828 -1.242 1.713 1.00 0.00 C ATOM 435 CE1 TYR A 31 -9.391 -2.486 -0.710 1.00 0.00 C ATOM 436 CE2 TYR A 31 -10.774 -2.112 1.205 1.00 0.00 C ATOM 437 CZ TYR A 31 -10.551 -2.731 -0.007 1.00 0.00 C ATOM 438 OH TYR A 31 -11.491 -3.597 -0.516 1.00 0.00 O ATOM 0 H TYR A 31 -5.373 -1.013 3.388 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.071 -1.141 0.593 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.863 0.190 2.623 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.674 0.916 1.039 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.542 -1.426 -0.749 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -10.006 -0.759 2.662 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.218 -2.972 -1.659 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -11.683 -2.306 1.754 1.00 0.00 H new ATOM 0 HH TYR A 31 -12.248 -3.659 0.103 1.00 0.00 H new ATOM 448 N CYS A 32 -4.936 1.111 0.278 1.00 0.00 N ATOM 449 CA CYS A 32 -4.009 2.224 0.110 1.00 0.00 C ATOM 450 C CYS A 32 -4.761 3.545 -0.014 1.00 0.00 C ATOM 451 O CYS A 32 -5.915 3.576 -0.441 1.00 0.00 O ATOM 452 CB CYS A 32 -3.135 2.004 -1.126 1.00 0.00 C ATOM 453 SG CYS A 32 -1.601 1.077 -0.797 1.00 0.00 S ATOM 0 H CYS A 32 -5.351 0.773 -0.590 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.373 2.271 0.994 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.716 1.470 -1.878 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.877 2.973 -1.552 1.00 0.00 H new ATOM 458 N THR A 33 -4.100 4.634 0.363 1.00 0.00 N ATOM 459 CA THR A 33 -4.706 5.959 0.294 1.00 0.00 C ATOM 460 C THR A 33 -4.172 6.740 -0.902 1.00 0.00 C ATOM 461 O THR A 33 -4.878 7.563 -1.484 1.00 0.00 O ATOM 462 CB THR A 33 -4.438 6.733 1.585 1.00 0.00 C ATOM 463 OG1 THR A 33 -3.167 6.400 2.115 1.00 0.00 O ATOM 464 CG2 THR A 33 -5.468 6.474 2.664 1.00 0.00 C ATOM 0 H THR A 33 -3.144 4.626 0.720 1.00 0.00 H new ATOM 0 HA THR A 33 -5.782 5.833 0.171 1.00 0.00 H new ATOM 0 HB THR A 33 -4.486 7.785 1.305 1.00 0.00 H new ATOM 0 HG1 THR A 33 -3.013 6.907 2.940 1.00 0.00 H new ATOM 0 HG21 THR A 33 -5.218 7.054 3.552 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.454 6.768 2.304 1.00 0.00 H new ATOM 0 HG23 THR A 33 -5.475 5.413 2.913 1.00 0.00 H new ATOM 472 N GLY A 34 -2.920 6.478 -1.262 1.00 0.00 N ATOM 473 CA GLY A 34 -2.312 7.164 -2.387 1.00 0.00 C ATOM 474 C GLY A 34 -1.596 8.435 -1.972 1.00 0.00 C ATOM 475 O GLY A 34 -1.484 9.376 -2.758 1.00 0.00 O ATOM 0 H GLY A 34 -2.315 5.803 -0.795 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.604 6.495 -2.877 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.081 7.407 -3.120 1.00 0.00 H new ATOM 479 N ARG A 35 -1.111 8.462 -0.735 1.00 0.00 N ATOM 480 CA ARG A 35 -0.402 9.626 -0.217 1.00 0.00 C ATOM 481 C ARG A 35 1.080 9.321 -0.026 1.00 0.00 C ATOM 482 O ARG A 35 1.930 10.195 -0.190 1.00 0.00 O ATOM 483 CB ARG A 35 -1.018 10.076 1.109 1.00 0.00 C ATOM 484 CG ARG A 35 -1.008 11.583 1.305 1.00 0.00 C ATOM 485 CD ARG A 35 -2.070 12.261 0.455 1.00 0.00 C ATOM 486 NE ARG A 35 -2.590 13.470 1.090 1.00 0.00 N ATOM 487 CZ ARG A 35 -3.295 13.470 2.219 1.00 0.00 C ATOM 488 NH1 ARG A 35 -3.566 12.329 2.840 1.00 0.00 N ATOM 489 NH2 ARG A 35 -3.729 14.614 2.729 1.00 0.00 N ATOM 0 H ARG A 35 -1.196 7.691 -0.073 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.497 10.431 -0.945 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.046 9.718 1.162 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.475 9.608 1.930 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.178 11.816 2.356 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.026 11.978 1.046 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.648 12.515 -0.517 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.889 11.565 0.275 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.402 14.367 0.642 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.234 11.446 2.452 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.107 12.335 3.705 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.523 15.494 2.256 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.269 14.614 3.594 1.00 0.00 H new ATOM 503 N SER A 36 1.381 8.074 0.322 1.00 0.00 N ATOM 504 CA SER A 36 2.761 7.652 0.535 1.00 0.00 C ATOM 505 C SER A 36 2.885 6.135 0.449 1.00 0.00 C ATOM 506 O SER A 36 1.884 5.423 0.366 1.00 0.00 O ATOM 507 CB SER A 36 3.260 8.140 1.897 1.00 0.00 C ATOM 508 OG SER A 36 4.644 8.443 1.854 1.00 0.00 O ATOM 0 H SER A 36 0.688 7.338 0.462 1.00 0.00 H new ATOM 0 HA SER A 36 3.376 8.094 -0.249 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.700 9.025 2.197 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.075 7.375 2.651 1.00 0.00 H new ATOM 0 HG SER A 36 4.938 8.754 2.735 1.00 0.00 H new ATOM 514 N CYS A 37 4.121 5.646 0.469 1.00 0.00 N ATOM 515 CA CYS A 37 4.377 4.212 0.393 1.00 0.00 C ATOM 516 C CYS A 37 3.991 3.521 1.697 1.00 0.00 C ATOM 517 O CYS A 37 3.575 2.362 1.698 1.00 0.00 O ATOM 518 CB CYS A 37 5.851 3.952 0.082 1.00 0.00 C ATOM 519 SG CYS A 37 6.401 4.620 -1.522 1.00 0.00 S ATOM 0 H CYS A 37 4.960 6.221 0.537 1.00 0.00 H new ATOM 0 HA CYS A 37 3.765 3.801 -0.410 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.461 4.388 0.873 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.030 2.877 0.097 1.00 0.00 H new ATOM 524 N GLU A 38 4.132 4.239 2.806 1.00 0.00 N ATOM 525 CA GLU A 38 3.798 3.695 4.117 1.00 0.00 C ATOM 526 C GLU A 38 2.298 3.447 4.238 1.00 0.00 C ATOM 527 O GLU A 38 1.505 4.388 4.280 1.00 0.00 O ATOM 528 CB GLU A 38 4.260 4.648 5.221 1.00 0.00 C ATOM 529 CG GLU A 38 5.706 5.092 5.076 1.00 0.00 C ATOM 530 CD GLU A 38 6.657 4.265 5.918 1.00 0.00 C ATOM 531 OE1 GLU A 38 6.812 3.060 5.629 1.00 0.00 O ATOM 532 OE2 GLU A 38 7.248 4.822 6.867 1.00 0.00 O ATOM 0 H GLU A 38 4.475 5.199 2.823 1.00 0.00 H new ATOM 0 HA GLU A 38 4.315 2.742 4.229 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.617 5.528 5.222 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.134 4.160 6.187 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.000 5.023 4.029 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.791 6.140 5.362 1.00 0.00 H new ATOM 539 N CYS A 39 1.916 2.175 4.292 1.00 0.00 N ATOM 540 CA CYS A 39 0.511 1.804 4.408 1.00 0.00 C ATOM 541 C CYS A 39 0.041 1.896 5.859 1.00 0.00 C ATOM 542 O CYS A 39 0.822 1.686 6.787 1.00 0.00 O ATOM 543 CB CYS A 39 0.292 0.386 3.874 1.00 0.00 C ATOM 544 SG CYS A 39 -0.867 0.292 2.471 1.00 0.00 S ATOM 0 H CYS A 39 2.560 1.385 4.257 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.076 2.503 3.812 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.252 -0.028 3.567 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.081 -0.242 4.683 1.00 0.00 H new ATOM 549 N PRO A 40 -1.247 2.213 6.073 1.00 0.00 N ATOM 550 CA PRO A 40 -1.818 2.332 7.419 1.00 0.00 C ATOM 551 C PRO A 40 -1.938 0.982 8.118 1.00 0.00 C ATOM 552 O PRO A 40 -2.095 -0.052 7.469 1.00 0.00 O ATOM 553 CB PRO A 40 -3.204 2.928 7.166 1.00 0.00 C ATOM 554 CG PRO A 40 -3.547 2.513 5.778 1.00 0.00 C ATOM 555 CD PRO A 40 -2.248 2.479 5.022 1.00 0.00 C ATOM 0 HA PRO A 40 -1.193 2.938 8.075 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.934 2.552 7.883 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.192 4.014 7.263 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.028 1.535 5.771 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.245 3.215 5.322 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.247 1.700 4.260 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.055 3.423 4.513 1.00 0.00 H new ATOM 563 N SER A 41 -1.862 1.000 9.445 1.00 0.00 N ATOM 564 CA SER A 41 -1.962 -0.223 10.232 1.00 0.00 C ATOM 565 C SER A 41 -3.321 -0.319 10.919 1.00 0.00 C ATOM 566 O SER A 41 -3.432 -0.843 12.027 1.00 0.00 O ATOM 567 CB SER A 41 -0.846 -0.275 11.276 1.00 0.00 C ATOM 568 OG SER A 41 -0.681 0.981 11.911 1.00 0.00 O ATOM 0 H SER A 41 -1.732 1.848 9.997 1.00 0.00 H new ATOM 0 HA SER A 41 -1.857 -1.070 9.555 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.077 -1.035 12.022 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.089 -0.570 10.799 1.00 0.00 H new ATOM 0 HG SER A 41 0.037 0.920 12.575 1.00 0.00 H new ATOM 574 N TYR A 42 -4.352 0.192 10.253 1.00 0.00 N ATOM 575 CA TYR A 42 -5.704 0.164 10.799 1.00 0.00 C ATOM 576 C TYR A 42 -6.708 -0.296 9.745 1.00 0.00 C ATOM 577 O TYR A 42 -7.302 0.523 9.043 1.00 0.00 O ATOM 578 CB TYR A 42 -6.093 1.548 11.322 1.00 0.00 C ATOM 579 CG TYR A 42 -6.965 1.506 12.557 1.00 0.00 C ATOM 580 CD1 TYR A 42 -6.533 2.064 13.754 1.00 0.00 C ATOM 581 CD2 TYR A 42 -8.218 0.908 12.526 1.00 0.00 C ATOM 582 CE1 TYR A 42 -7.327 2.028 14.885 1.00 0.00 C ATOM 583 CE2 TYR A 42 -9.017 0.867 13.653 1.00 0.00 C ATOM 584 CZ TYR A 42 -8.567 1.428 14.829 1.00 0.00 C ATOM 585 OH TYR A 42 -9.360 1.390 15.953 1.00 0.00 O ATOM 0 H TYR A 42 -4.277 0.630 9.335 1.00 0.00 H new ATOM 0 HA TYR A 42 -5.721 -0.547 11.625 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.187 2.110 11.547 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -6.618 2.090 10.535 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -5.561 2.533 13.801 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -8.574 0.468 11.606 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -6.978 2.468 15.808 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -9.989 0.398 13.613 1.00 0.00 H new ATOM 0 HH TYR A 42 -10.202 0.933 15.744 1.00 0.00 H new