USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=14 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 1:sc= 0.802 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.0926 K(o=-0.093,f=-1.6!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 175:sc= -1.01 (180deg=-1.16) USER MOD Single : A 20 THR OG1 : rot 99:sc= -0.272 USER MOD Single : A 21 THR OG1 : rot 150:sc= -0.886 USER MOD Single : A 25 THR OG1 : rot -69:sc= 0.529 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -0.0366 X(o=-0.037,f=-0.31) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -4:sc= 1.05 USER MOD Single : A 36 SER OG : rot 180:sc= -0.404 USER MOD Single : A 41 SER OG : rot -53:sc= 1.18 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 -10.000 11.432 -1.819 1.00 0.00 N ATOM 43 CA CYS A 4 -9.343 10.309 -2.478 1.00 0.00 C ATOM 44 C CYS A 4 -8.063 9.920 -1.745 1.00 0.00 C ATOM 45 O CYS A 4 -7.099 10.684 -1.711 1.00 0.00 O ATOM 46 CB CYS A 4 -9.023 10.657 -3.932 1.00 0.00 C ATOM 47 SG CYS A 4 -10.461 10.584 -5.049 1.00 0.00 S ATOM 0 HA CYS A 4 -10.026 9.460 -2.457 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.598 11.660 -3.969 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.257 9.973 -4.298 1.00 0.00 H new ATOM 52 N THR A 5 -8.060 8.725 -1.163 1.00 0.00 N ATOM 53 CA THR A 5 -6.897 8.233 -0.434 1.00 0.00 C ATOM 54 C THR A 5 -5.674 8.173 -1.345 1.00 0.00 C ATOM 55 O THR A 5 -5.627 7.379 -2.283 1.00 0.00 O ATOM 56 CB THR A 5 -7.182 6.848 0.149 1.00 0.00 C ATOM 57 OG1 THR A 5 -7.137 5.859 -0.864 1.00 0.00 O ATOM 58 CG2 THR A 5 -8.531 6.750 0.827 1.00 0.00 C ATOM 0 H THR A 5 -8.850 8.080 -1.182 1.00 0.00 H new ATOM 0 HA THR A 5 -6.689 8.925 0.382 1.00 0.00 H new ATOM 0 HB THR A 5 -6.406 6.684 0.896 1.00 0.00 H new ATOM 0 HG1 THR A 5 -6.920 6.279 -1.722 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.669 5.742 1.218 1.00 0.00 H new ATOM 0 HG22 THR A 5 -8.579 7.467 1.647 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.318 6.970 0.105 1.00 0.00 H new ATOM 66 N THR A 6 -4.689 9.019 -1.063 1.00 0.00 N ATOM 67 CA THR A 6 -3.467 9.061 -1.858 1.00 0.00 C ATOM 68 C THR A 6 -2.269 8.593 -1.040 1.00 0.00 C ATOM 69 O THR A 6 -2.181 8.857 0.159 1.00 0.00 O ATOM 70 CB THR A 6 -3.223 10.478 -2.381 1.00 0.00 C ATOM 71 OG1 THR A 6 -3.778 11.440 -1.502 1.00 0.00 O ATOM 72 CG2 THR A 6 -3.810 10.718 -3.755 1.00 0.00 C ATOM 0 H THR A 6 -4.713 9.684 -0.290 1.00 0.00 H new ATOM 0 HA THR A 6 -3.590 8.386 -2.705 1.00 0.00 H new ATOM 0 HB THR A 6 -2.140 10.580 -2.444 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.610 12.339 -1.853 1.00 0.00 H new ATOM 0 HG21 THR A 6 -3.601 11.742 -4.066 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.364 10.024 -4.467 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.888 10.562 -3.722 1.00 0.00 H new ATOM 80 N GLY A 7 -1.348 7.894 -1.696 1.00 0.00 N ATOM 81 CA GLY A 7 -0.168 7.398 -1.014 1.00 0.00 C ATOM 82 C GLY A 7 0.357 6.110 -1.623 1.00 0.00 C ATOM 83 O GLY A 7 0.094 5.823 -2.791 1.00 0.00 O ATOM 0 H GLY A 7 -1.398 7.662 -2.688 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.613 8.157 -1.048 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.403 7.230 0.037 1.00 0.00 H new ATOM 87 N PRO A 8 1.110 5.309 -0.850 1.00 0.00 N ATOM 88 CA PRO A 8 1.672 4.046 -1.333 1.00 0.00 C ATOM 89 C PRO A 8 0.630 2.934 -1.415 1.00 0.00 C ATOM 90 O PRO A 8 0.572 2.196 -2.398 1.00 0.00 O ATOM 91 CB PRO A 8 2.729 3.712 -0.282 1.00 0.00 C ATOM 92 CG PRO A 8 2.220 4.335 0.972 1.00 0.00 C ATOM 93 CD PRO A 8 1.478 5.577 0.555 1.00 0.00 C ATOM 0 HA PRO A 8 2.065 4.135 -2.346 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.850 2.635 -0.169 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.704 4.115 -0.558 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.562 3.650 1.507 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.041 4.580 1.646 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.597 5.744 1.175 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.103 6.466 0.643 1.00 0.00 H new ATOM 101 N CYS A 9 -0.190 2.817 -0.374 1.00 0.00 N ATOM 102 CA CYS A 9 -1.226 1.791 -0.331 1.00 0.00 C ATOM 103 C CYS A 9 -2.569 2.346 -0.800 1.00 0.00 C ATOM 104 O CYS A 9 -3.561 2.301 -0.072 1.00 0.00 O ATOM 105 CB CYS A 9 -1.358 1.229 1.087 1.00 0.00 C ATOM 106 SG CYS A 9 -0.289 -0.209 1.418 1.00 0.00 S ATOM 0 H CYS A 9 -0.157 3.419 0.449 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.933 0.988 -1.007 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.121 2.017 1.802 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.396 0.944 1.258 1.00 0.00 H new ATOM 111 N CYS A 10 -2.592 2.866 -2.023 1.00 0.00 N ATOM 112 CA CYS A 10 -3.813 3.427 -2.593 1.00 0.00 C ATOM 113 C CYS A 10 -3.603 3.815 -4.053 1.00 0.00 C ATOM 114 O CYS A 10 -2.594 4.425 -4.405 1.00 0.00 O ATOM 115 CB CYS A 10 -4.283 4.650 -1.795 1.00 0.00 C ATOM 116 SG CYS A 10 -2.970 5.499 -0.857 1.00 0.00 S ATOM 0 H CYS A 10 -1.780 2.911 -2.639 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.583 2.658 -2.539 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.738 5.363 -2.483 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.062 4.336 -1.100 1.00 0.00 H new ATOM 121 N ARG A 11 -4.566 3.458 -4.895 1.00 0.00 N ATOM 122 CA ARG A 11 -4.492 3.769 -6.317 1.00 0.00 C ATOM 123 C ARG A 11 -5.814 4.346 -6.810 1.00 0.00 C ATOM 124 O ARG A 11 -6.878 4.032 -6.276 1.00 0.00 O ATOM 125 CB ARG A 11 -4.135 2.514 -7.117 1.00 0.00 C ATOM 126 CG ARG A 11 -2.675 2.454 -7.534 1.00 0.00 C ATOM 127 CD ARG A 11 -2.400 1.261 -8.435 1.00 0.00 C ATOM 128 NE ARG A 11 -1.499 1.600 -9.534 1.00 0.00 N ATOM 129 CZ ARG A 11 -0.229 1.962 -9.366 1.00 0.00 C ATOM 130 NH1 ARG A 11 0.293 2.033 -8.148 1.00 0.00 N ATOM 131 NH2 ARG A 11 0.522 2.254 -10.420 1.00 0.00 N ATOM 0 H ARG A 11 -5.407 2.953 -4.617 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.711 4.515 -6.465 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.370 1.633 -6.520 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.761 2.471 -8.008 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.406 3.373 -8.054 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.045 2.394 -6.647 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.965 0.454 -7.845 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.341 0.888 -8.840 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.864 1.557 -10.485 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.280 1.810 -7.334 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.267 2.311 -8.026 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.126 2.201 -11.359 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.495 2.531 -10.292 1.00 0.00 H new ATOM 145 N GLN A 12 -5.740 5.193 -7.832 1.00 0.00 N ATOM 146 CA GLN A 12 -6.930 5.817 -8.401 1.00 0.00 C ATOM 147 C GLN A 12 -7.573 6.776 -7.406 1.00 0.00 C ATOM 148 O GLN A 12 -7.466 7.995 -7.545 1.00 0.00 O ATOM 149 CB GLN A 12 -7.942 4.750 -8.831 1.00 0.00 C ATOM 150 CG GLN A 12 -7.973 4.513 -10.332 1.00 0.00 C ATOM 151 CD GLN A 12 -8.960 5.416 -11.045 1.00 0.00 C ATOM 152 OE1 GLN A 12 -9.576 6.288 -10.431 1.00 0.00 O ATOM 153 NE2 GLN A 12 -9.116 5.212 -12.347 1.00 0.00 N ATOM 0 H GLN A 12 -4.867 5.464 -8.284 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.623 6.387 -9.278 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.705 3.812 -8.328 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -8.936 5.048 -8.498 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.976 4.675 -10.742 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -8.232 3.472 -10.526 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -8.585 4.478 -12.815 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -9.767 5.789 -12.879 1.00 0.00 H new ATOM 162 N CYS A 13 -8.243 6.218 -6.406 1.00 0.00 N ATOM 163 CA CYS A 13 -8.908 7.024 -5.388 1.00 0.00 C ATOM 164 C CYS A 13 -9.325 6.169 -4.193 1.00 0.00 C ATOM 165 O CYS A 13 -10.318 6.462 -3.527 1.00 0.00 O ATOM 166 CB CYS A 13 -10.137 7.717 -5.983 1.00 0.00 C ATOM 167 SG CYS A 13 -9.823 9.411 -6.577 1.00 0.00 S ATOM 0 H CYS A 13 -8.341 5.211 -6.277 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.201 7.777 -5.041 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -10.513 7.117 -6.812 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -10.924 7.748 -5.229 1.00 0.00 H new ATOM 172 N LYS A 14 -8.563 5.113 -3.923 1.00 0.00 N ATOM 173 CA LYS A 14 -8.863 4.225 -2.806 1.00 0.00 C ATOM 174 C LYS A 14 -7.664 3.344 -2.473 1.00 0.00 C ATOM 175 O LYS A 14 -6.782 3.139 -3.306 1.00 0.00 O ATOM 176 CB LYS A 14 -10.079 3.354 -3.133 1.00 0.00 C ATOM 177 CG LYS A 14 -11.365 3.835 -2.480 1.00 0.00 C ATOM 178 CD LYS A 14 -12.563 3.638 -3.395 1.00 0.00 C ATOM 179 CE LYS A 14 -13.857 4.058 -2.716 1.00 0.00 C ATOM 180 NZ LYS A 14 -14.875 4.518 -3.700 1.00 0.00 N ATOM 0 H LYS A 14 -7.736 4.853 -4.461 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.089 4.840 -1.935 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.217 3.329 -4.214 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.879 2.331 -2.813 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.525 3.294 -1.548 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.271 4.890 -2.224 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.425 4.218 -4.307 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.629 2.591 -3.690 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -14.256 3.220 -2.145 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -13.651 4.858 -2.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -15.742 4.796 -3.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -14.504 5.334 -4.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -15.091 3.746 -4.363 1.00 0.00 H new ATOM 194 N LEU A 15 -7.640 2.825 -1.250 1.00 0.00 N ATOM 195 CA LEU A 15 -6.549 1.964 -0.808 1.00 0.00 C ATOM 196 C LEU A 15 -6.417 0.748 -1.717 1.00 0.00 C ATOM 197 O LEU A 15 -7.415 0.152 -2.122 1.00 0.00 O ATOM 198 CB LEU A 15 -6.777 1.516 0.637 1.00 0.00 C ATOM 199 CG LEU A 15 -8.009 0.638 0.857 1.00 0.00 C ATOM 200 CD1 LEU A 15 -7.644 -0.833 0.729 1.00 0.00 C ATOM 201 CD2 LEU A 15 -8.626 0.920 2.219 1.00 0.00 C ATOM 0 H LEU A 15 -8.363 2.985 -0.548 1.00 0.00 H new ATOM 0 HA LEU A 15 -5.623 2.536 -0.859 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.896 0.970 0.975 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.864 2.402 1.266 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.746 0.877 0.090 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -8.533 -1.444 0.889 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.247 -1.024 -0.268 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.891 -1.087 1.475 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.502 0.287 2.360 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.896 0.708 3.000 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.923 1.967 2.274 1.00 0.00 H new ATOM 213 N LYS A 16 -5.180 0.387 -2.037 1.00 0.00 N ATOM 214 CA LYS A 16 -4.920 -0.757 -2.901 1.00 0.00 C ATOM 215 C LYS A 16 -5.477 -2.039 -2.286 1.00 0.00 C ATOM 216 O LYS A 16 -5.817 -2.072 -1.103 1.00 0.00 O ATOM 217 CB LYS A 16 -3.417 -0.904 -3.149 1.00 0.00 C ATOM 218 CG LYS A 16 -2.956 -0.302 -4.467 1.00 0.00 C ATOM 219 CD LYS A 16 -1.859 -1.137 -5.108 1.00 0.00 C ATOM 220 CE LYS A 16 -0.778 -0.262 -5.720 1.00 0.00 C ATOM 221 NZ LYS A 16 -0.173 -0.889 -6.928 1.00 0.00 N ATOM 0 H LYS A 16 -4.342 0.870 -1.711 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.421 -0.585 -3.853 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.874 -0.428 -2.332 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.156 -1.962 -3.131 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.803 -0.226 -5.149 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.591 0.711 -4.298 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.416 -1.794 -4.359 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.290 -1.776 -5.878 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.203 0.706 -5.987 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.000 -0.075 -4.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.499 -0.225 -7.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.328 -1.758 -6.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.922 -1.122 -7.611 1.00 0.00 H new ATOM 235 N PRO A 17 -5.578 -3.116 -3.083 1.00 0.00 N ATOM 236 CA PRO A 17 -6.096 -4.404 -2.608 1.00 0.00 C ATOM 237 C PRO A 17 -5.194 -5.035 -1.553 1.00 0.00 C ATOM 238 O PRO A 17 -3.969 -4.935 -1.629 1.00 0.00 O ATOM 239 CB PRO A 17 -6.129 -5.270 -3.871 1.00 0.00 C ATOM 240 CG PRO A 17 -5.148 -4.639 -4.797 1.00 0.00 C ATOM 241 CD PRO A 17 -5.195 -3.166 -4.505 1.00 0.00 C ATOM 0 HA PRO A 17 -7.068 -4.297 -2.127 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.855 -6.302 -3.649 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.127 -5.292 -4.309 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.146 -5.037 -4.636 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.407 -4.840 -5.837 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.230 -2.690 -4.679 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.921 -2.654 -5.136 1.00 0.00 H new ATOM 249 N ALA A 18 -5.807 -5.685 -0.569 1.00 0.00 N ATOM 250 CA ALA A 18 -5.059 -6.333 0.503 1.00 0.00 C ATOM 251 C ALA A 18 -4.063 -7.344 -0.056 1.00 0.00 C ATOM 252 O ALA A 18 -4.219 -7.831 -1.176 1.00 0.00 O ATOM 253 CB ALA A 18 -6.013 -7.011 1.475 1.00 0.00 C ATOM 0 H ALA A 18 -6.820 -5.777 -0.492 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.497 -5.566 1.037 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.442 -7.491 2.270 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.682 -6.267 1.907 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.599 -7.762 0.945 1.00 0.00 H new ATOM 259 N GLY A 19 -3.039 -7.656 0.732 1.00 0.00 N ATOM 260 CA GLY A 19 -2.033 -8.606 0.298 1.00 0.00 C ATOM 261 C GLY A 19 -1.287 -8.140 -0.938 1.00 0.00 C ATOM 262 O GLY A 19 -0.745 -8.953 -1.687 1.00 0.00 O ATOM 0 H GLY A 19 -2.889 -7.268 1.663 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.321 -8.771 1.107 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.509 -9.565 0.091 1.00 0.00 H new ATOM 266 N THR A 20 -1.260 -6.828 -1.153 1.00 0.00 N ATOM 267 CA THR A 20 -0.576 -6.256 -2.306 1.00 0.00 C ATOM 268 C THR A 20 0.556 -5.334 -1.863 1.00 0.00 C ATOM 269 O THR A 20 0.341 -4.395 -1.097 1.00 0.00 O ATOM 270 CB THR A 20 -1.565 -5.483 -3.181 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.635 -6.319 -3.585 1.00 0.00 O ATOM 272 CG2 THR A 20 -0.936 -4.906 -4.430 1.00 0.00 C ATOM 0 H THR A 20 -1.704 -6.142 -0.543 1.00 0.00 H new ATOM 0 HA THR A 20 -0.150 -7.074 -2.887 1.00 0.00 H new ATOM 0 HB THR A 20 -1.919 -4.660 -2.560 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.410 -6.162 -3.006 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.692 -4.371 -5.004 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.138 -4.218 -4.151 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.524 -5.713 -5.036 1.00 0.00 H new ATOM 280 N THR A 21 1.762 -5.610 -2.349 1.00 0.00 N ATOM 281 CA THR A 21 2.929 -4.806 -2.003 1.00 0.00 C ATOM 282 C THR A 21 2.712 -3.341 -2.370 1.00 0.00 C ATOM 283 O THR A 21 2.046 -3.030 -3.357 1.00 0.00 O ATOM 284 CB THR A 21 4.173 -5.342 -2.714 1.00 0.00 C ATOM 285 OG1 THR A 21 5.237 -4.411 -2.633 1.00 0.00 O ATOM 286 CG2 THR A 21 3.939 -5.647 -4.178 1.00 0.00 C ATOM 0 H THR A 21 1.957 -6.384 -2.984 1.00 0.00 H new ATOM 0 HA THR A 21 3.077 -4.873 -0.925 1.00 0.00 H new ATOM 0 HB THR A 21 4.422 -6.271 -2.201 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.092 -4.890 -2.633 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.860 -6.023 -4.623 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.157 -6.400 -4.272 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.632 -4.738 -4.694 1.00 0.00 H new ATOM 294 N CYS A 22 3.278 -2.445 -1.568 1.00 0.00 N ATOM 295 CA CYS A 22 3.146 -1.013 -1.808 1.00 0.00 C ATOM 296 C CYS A 22 4.455 -0.424 -2.324 1.00 0.00 C ATOM 297 O CYS A 22 4.457 0.418 -3.222 1.00 0.00 O ATOM 298 CB CYS A 22 2.722 -0.296 -0.524 1.00 0.00 C ATOM 299 SG CYS A 22 3.960 -0.366 0.812 1.00 0.00 S ATOM 0 H CYS A 22 3.832 -2.686 -0.746 1.00 0.00 H new ATOM 0 HA CYS A 22 2.379 -0.867 -2.568 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.513 0.748 -0.756 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.791 -0.736 -0.166 1.00 0.00 H new ATOM 304 N TRP A 23 5.567 -0.872 -1.751 1.00 0.00 N ATOM 305 CA TRP A 23 6.883 -0.390 -2.153 1.00 0.00 C ATOM 306 C TRP A 23 7.524 -1.333 -3.164 1.00 0.00 C ATOM 307 O TRP A 23 7.652 -1.005 -4.343 1.00 0.00 O ATOM 308 CB TRP A 23 7.790 -0.237 -0.930 1.00 0.00 C ATOM 309 CG TRP A 23 9.146 0.308 -1.260 1.00 0.00 C ATOM 310 CD1 TRP A 23 9.464 1.150 -2.287 1.00 0.00 C ATOM 311 CD2 TRP A 23 10.368 0.048 -0.560 1.00 0.00 C ATOM 312 NE1 TRP A 23 10.809 1.430 -2.268 1.00 0.00 N ATOM 313 CE2 TRP A 23 11.386 0.765 -1.218 1.00 0.00 C ATOM 314 CE3 TRP A 23 10.701 -0.721 0.558 1.00 0.00 C ATOM 315 CZ2 TRP A 23 12.712 0.736 -0.793 1.00 0.00 C ATOM 316 CZ3 TRP A 23 12.018 -0.749 0.979 1.00 0.00 C ATOM 317 CH2 TRP A 23 13.009 -0.025 0.305 1.00 0.00 C ATOM 0 H TRP A 23 5.583 -1.569 -1.006 1.00 0.00 H new ATOM 0 HA TRP A 23 6.756 0.584 -2.625 1.00 0.00 H new ATOM 0 HB2 TRP A 23 7.307 0.422 -0.209 1.00 0.00 H new ATOM 0 HB3 TRP A 23 7.904 -1.208 -0.448 1.00 0.00 H new ATOM 0 HD1 TRP A 23 8.761 1.539 -3.009 1.00 0.00 H new ATOM 0 HE1 TRP A 23 11.298 2.034 -2.928 1.00 0.00 H new ATOM 0 HE3 TRP A 23 9.944 -1.283 1.084 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 13.478 1.294 -1.311 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 12.287 -1.339 1.842 1.00 0.00 H new ATOM 0 HH2 TRP A 23 14.028 -0.068 0.659 1.00 0.00 H new ATOM 328 N ARG A 24 7.923 -2.506 -2.691 1.00 0.00 N ATOM 329 CA ARG A 24 8.552 -3.504 -3.548 1.00 0.00 C ATOM 330 C ARG A 24 9.847 -2.968 -4.148 1.00 0.00 C ATOM 331 O ARG A 24 10.025 -1.758 -4.285 1.00 0.00 O ATOM 332 CB ARG A 24 7.595 -3.925 -4.665 1.00 0.00 C ATOM 333 CG ARG A 24 7.764 -5.372 -5.099 1.00 0.00 C ATOM 334 CD ARG A 24 6.724 -5.768 -6.134 1.00 0.00 C ATOM 335 NE ARG A 24 7.280 -6.649 -7.159 1.00 0.00 N ATOM 336 CZ ARG A 24 6.636 -6.989 -8.273 1.00 0.00 C ATOM 337 NH1 ARG A 24 5.416 -6.524 -8.511 1.00 0.00 N ATOM 338 NH2 ARG A 24 7.214 -7.794 -9.153 1.00 0.00 N ATOM 0 H ARG A 24 7.822 -2.791 -1.717 1.00 0.00 H new ATOM 0 HA ARG A 24 8.789 -4.374 -2.935 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.569 -3.773 -4.330 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.748 -3.276 -5.527 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.763 -5.515 -5.512 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.682 -6.025 -4.230 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.892 -6.268 -5.639 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.322 -4.871 -6.606 1.00 0.00 H new ATOM 0 HE ARG A 24 8.217 -7.025 -7.012 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.967 -5.902 -7.838 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.927 -6.788 -9.367 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.152 -8.153 -8.976 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.721 -8.055 -10.007 1.00 0.00 H new ATOM 352 N THR A 25 10.750 -3.877 -4.503 1.00 0.00 N ATOM 353 CA THR A 25 12.029 -3.495 -5.089 1.00 0.00 C ATOM 354 C THR A 25 12.616 -4.639 -5.909 1.00 0.00 C ATOM 355 O THR A 25 12.541 -4.639 -7.137 1.00 0.00 O ATOM 356 CB THR A 25 13.012 -3.078 -3.992 1.00 0.00 C ATOM 357 OG1 THR A 25 12.996 -4.009 -2.925 1.00 0.00 O ATOM 358 CG2 THR A 25 12.717 -1.711 -3.413 1.00 0.00 C ATOM 0 H THR A 25 10.619 -4.883 -4.395 1.00 0.00 H new ATOM 0 HA THR A 25 11.858 -2.648 -5.754 1.00 0.00 H new ATOM 0 HB THR A 25 13.989 -3.047 -4.475 1.00 0.00 H new ATOM 0 HG1 THR A 25 12.140 -3.949 -2.451 1.00 0.00 H new ATOM 0 HG21 THR A 25 13.450 -1.477 -2.641 1.00 0.00 H new ATOM 0 HG22 THR A 25 12.770 -0.962 -4.203 1.00 0.00 H new ATOM 0 HG23 THR A 25 11.718 -1.708 -2.977 1.00 0.00 H new ATOM 366 N SER A 26 13.200 -5.611 -5.219 1.00 0.00 N ATOM 367 CA SER A 26 13.801 -6.765 -5.879 1.00 0.00 C ATOM 368 C SER A 26 14.354 -7.750 -4.856 1.00 0.00 C ATOM 369 O SER A 26 14.240 -8.965 -5.024 1.00 0.00 O ATOM 370 CB SER A 26 14.916 -6.315 -6.825 1.00 0.00 C ATOM 371 OG SER A 26 14.934 -7.102 -8.004 1.00 0.00 O ATOM 0 H SER A 26 13.271 -5.624 -4.202 1.00 0.00 H new ATOM 0 HA SER A 26 13.024 -7.266 -6.456 1.00 0.00 H new ATOM 0 HB2 SER A 26 14.774 -5.266 -7.086 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.879 -6.390 -6.319 1.00 0.00 H new ATOM 0 HG SER A 26 15.654 -6.793 -8.592 1.00 0.00 H new ATOM 377 N VAL A 27 14.952 -7.219 -3.797 1.00 0.00 N ATOM 378 CA VAL A 27 15.524 -8.050 -2.744 1.00 0.00 C ATOM 379 C VAL A 27 14.635 -8.053 -1.504 1.00 0.00 C ATOM 380 O VAL A 27 14.563 -9.048 -0.782 1.00 0.00 O ATOM 381 CB VAL A 27 16.936 -7.569 -2.355 1.00 0.00 C ATOM 382 CG1 VAL A 27 16.891 -6.148 -1.814 1.00 0.00 C ATOM 383 CG2 VAL A 27 17.564 -8.514 -1.340 1.00 0.00 C ATOM 0 H VAL A 27 15.054 -6.216 -3.644 1.00 0.00 H new ATOM 0 HA VAL A 27 15.592 -9.064 -3.139 1.00 0.00 H new ATOM 0 HB VAL A 27 17.556 -7.571 -3.251 1.00 0.00 H new ATOM 0 HG11 VAL A 27 17.898 -5.829 -1.546 1.00 0.00 H new ATOM 0 HG12 VAL A 27 16.490 -5.481 -2.577 1.00 0.00 H new ATOM 0 HG13 VAL A 27 16.253 -6.115 -0.931 1.00 0.00 H new ATOM 0 HG21 VAL A 27 18.560 -8.157 -1.078 1.00 0.00 H new ATOM 0 HG22 VAL A 27 16.944 -8.550 -0.444 1.00 0.00 H new ATOM 0 HG23 VAL A 27 17.638 -9.513 -1.770 1.00 0.00 H new ATOM 393 N SER A 28 13.959 -6.935 -1.263 1.00 0.00 N ATOM 394 CA SER A 28 13.074 -6.809 -0.111 1.00 0.00 C ATOM 395 C SER A 28 11.671 -6.398 -0.544 1.00 0.00 C ATOM 396 O SER A 28 11.441 -5.253 -0.935 1.00 0.00 O ATOM 397 CB SER A 28 13.634 -5.786 0.879 1.00 0.00 C ATOM 398 OG SER A 28 14.740 -6.315 1.590 1.00 0.00 O ATOM 0 H SER A 28 14.007 -6.103 -1.850 1.00 0.00 H new ATOM 0 HA SER A 28 13.014 -7.782 0.377 1.00 0.00 H new ATOM 0 HB2 SER A 28 13.939 -4.887 0.344 1.00 0.00 H new ATOM 0 HB3 SER A 28 12.854 -5.490 1.581 1.00 0.00 H new ATOM 0 HG SER A 28 15.080 -5.641 2.215 1.00 0.00 H new ATOM 404 N SER A 29 10.735 -7.339 -0.473 1.00 0.00 N ATOM 405 CA SER A 29 9.354 -7.075 -0.858 1.00 0.00 C ATOM 406 C SER A 29 8.485 -6.822 0.370 1.00 0.00 C ATOM 407 O SER A 29 8.882 -7.121 1.496 1.00 0.00 O ATOM 408 CB SER A 29 8.793 -8.250 -1.661 1.00 0.00 C ATOM 409 OG SER A 29 9.683 -8.633 -2.695 1.00 0.00 O ATOM 0 H SER A 29 10.908 -8.292 -0.152 1.00 0.00 H new ATOM 0 HA SER A 29 9.341 -6.180 -1.480 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.616 -9.096 -0.997 1.00 0.00 H new ATOM 0 HB3 SER A 29 7.830 -7.974 -2.090 1.00 0.00 H new ATOM 0 HG SER A 29 9.302 -9.387 -3.192 1.00 0.00 H new ATOM 415 N HIS A 30 7.298 -6.270 0.144 1.00 0.00 N ATOM 416 CA HIS A 30 6.372 -5.976 1.232 1.00 0.00 C ATOM 417 C HIS A 30 4.964 -6.453 0.891 1.00 0.00 C ATOM 418 O HIS A 30 4.740 -7.064 -0.154 1.00 0.00 O ATOM 419 CB HIS A 30 6.358 -4.475 1.527 1.00 0.00 C ATOM 420 CG HIS A 30 7.348 -4.062 2.572 1.00 0.00 C ATOM 421 ND1 HIS A 30 6.981 -3.648 3.835 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.701 -4.000 2.536 1.00 0.00 C ATOM 423 CE1 HIS A 30 8.064 -3.349 4.530 1.00 0.00 C ATOM 424 NE2 HIS A 30 9.120 -3.555 3.765 1.00 0.00 N ATOM 0 H HIS A 30 6.954 -6.017 -0.782 1.00 0.00 H new ATOM 0 HA HIS A 30 6.712 -6.510 2.120 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.565 -3.930 0.606 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.358 -4.186 1.851 1.00 0.00 H new ATOM 0 HD2 HIS A 30 9.332 -4.253 1.697 1.00 0.00 H new ATOM 0 HE1 HIS A 30 8.082 -2.996 5.551 1.00 0.00 H new ATOM 0 HE2 HIS A 30 10.090 -3.407 4.042 1.00 0.00 H new ATOM 433 N TYR A 31 4.017 -6.169 1.780 1.00 0.00 N ATOM 434 CA TYR A 31 2.630 -6.569 1.572 1.00 0.00 C ATOM 435 C TYR A 31 1.678 -5.635 2.313 1.00 0.00 C ATOM 436 O TYR A 31 1.803 -5.436 3.521 1.00 0.00 O ATOM 437 CB TYR A 31 2.417 -8.009 2.040 1.00 0.00 C ATOM 438 CG TYR A 31 2.654 -9.039 0.959 1.00 0.00 C ATOM 439 CD1 TYR A 31 2.138 -8.863 -0.319 1.00 0.00 C ATOM 440 CD2 TYR A 31 3.393 -10.187 1.216 1.00 0.00 C ATOM 441 CE1 TYR A 31 2.352 -9.803 -1.310 1.00 0.00 C ATOM 442 CE2 TYR A 31 3.612 -11.130 0.230 1.00 0.00 C ATOM 443 CZ TYR A 31 3.089 -10.934 -1.031 1.00 0.00 C ATOM 444 OH TYR A 31 3.305 -11.871 -2.015 1.00 0.00 O ATOM 0 H TYR A 31 4.185 -5.664 2.650 1.00 0.00 H new ATOM 0 HA TYR A 31 2.416 -6.506 0.505 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.085 -8.213 2.877 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.398 -8.114 2.413 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.561 -7.978 -0.542 1.00 0.00 H new ATOM 0 HD2 TYR A 31 3.803 -10.345 2.203 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.944 -9.652 -2.298 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.190 -12.016 0.446 1.00 0.00 H new ATOM 0 HH TYR A 31 3.844 -12.606 -1.654 1.00 0.00 H new ATOM 454 N CYS A 32 0.727 -5.065 1.580 1.00 0.00 N ATOM 455 CA CYS A 32 -0.246 -4.152 2.168 1.00 0.00 C ATOM 456 C CYS A 32 -1.404 -4.922 2.795 1.00 0.00 C ATOM 457 O CYS A 32 -1.708 -6.045 2.391 1.00 0.00 O ATOM 458 CB CYS A 32 -0.776 -3.186 1.107 1.00 0.00 C ATOM 459 SG CYS A 32 -1.602 -1.712 1.789 1.00 0.00 S ATOM 0 H CYS A 32 0.610 -5.219 0.579 1.00 0.00 H new ATOM 0 HA CYS A 32 0.254 -3.582 2.951 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.053 -2.865 0.476 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.478 -3.718 0.465 1.00 0.00 H new ATOM 464 N THR A 33 -2.047 -4.311 3.784 1.00 0.00 N ATOM 465 CA THR A 33 -3.173 -4.939 4.468 1.00 0.00 C ATOM 466 C THR A 33 -4.506 -4.508 3.857 1.00 0.00 C ATOM 467 O THR A 33 -5.570 -4.915 4.325 1.00 0.00 O ATOM 468 CB THR A 33 -3.148 -4.590 5.956 1.00 0.00 C ATOM 469 OG1 THR A 33 -4.354 -4.987 6.585 1.00 0.00 O ATOM 470 CG2 THR A 33 -2.957 -3.112 6.222 1.00 0.00 C ATOM 0 H THR A 33 -1.808 -3.382 4.130 1.00 0.00 H new ATOM 0 HA THR A 33 -3.076 -6.018 4.348 1.00 0.00 H new ATOM 0 HB THR A 33 -2.293 -5.129 6.364 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.973 -5.341 5.912 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.949 -2.934 7.297 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.010 -2.784 5.793 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.774 -2.552 5.768 1.00 0.00 H new ATOM 478 N GLY A 34 -4.448 -3.685 2.812 1.00 0.00 N ATOM 479 CA GLY A 34 -5.662 -3.221 2.166 1.00 0.00 C ATOM 480 C GLY A 34 -6.618 -2.551 3.134 1.00 0.00 C ATOM 481 O GLY A 34 -7.832 -2.734 3.045 1.00 0.00 O ATOM 0 H GLY A 34 -3.583 -3.332 2.403 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.402 -2.519 1.374 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.163 -4.065 1.692 1.00 0.00 H new ATOM 485 N ARG A 35 -6.070 -1.775 4.064 1.00 0.00 N ATOM 486 CA ARG A 35 -6.882 -1.078 5.055 1.00 0.00 C ATOM 487 C ARG A 35 -6.732 0.434 4.922 1.00 0.00 C ATOM 488 O ARG A 35 -7.694 1.181 5.102 1.00 0.00 O ATOM 489 CB ARG A 35 -6.491 -1.518 6.467 1.00 0.00 C ATOM 490 CG ARG A 35 -7.664 -1.584 7.431 1.00 0.00 C ATOM 491 CD ARG A 35 -7.247 -1.200 8.842 1.00 0.00 C ATOM 492 NE ARG A 35 -7.541 0.201 9.137 1.00 0.00 N ATOM 493 CZ ARG A 35 -7.608 0.701 10.369 1.00 0.00 C ATOM 494 NH1 ARG A 35 -7.403 -0.081 11.422 1.00 0.00 N ATOM 495 NH2 ARG A 35 -7.879 1.986 10.549 1.00 0.00 N ATOM 0 H ARG A 35 -5.067 -1.613 4.152 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.926 -1.337 4.876 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.019 -2.499 6.415 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.746 -0.826 6.861 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.455 -0.916 7.090 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.078 -2.593 7.434 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.764 -1.838 9.559 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.179 -1.380 8.966 1.00 0.00 H new ATOM 0 HE ARG A 35 -7.704 0.833 8.353 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.193 -1.070 11.289 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.456 0.307 12.364 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.036 2.592 9.744 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.930 2.369 11.493 1.00 0.00 H new ATOM 509 N SER A 36 -5.521 0.878 4.609 1.00 0.00 N ATOM 510 CA SER A 36 -5.244 2.302 4.453 1.00 0.00 C ATOM 511 C SER A 36 -3.955 2.524 3.670 1.00 0.00 C ATOM 512 O SER A 36 -3.236 1.575 3.356 1.00 0.00 O ATOM 513 CB SER A 36 -5.144 2.975 5.823 1.00 0.00 C ATOM 514 OG SER A 36 -4.789 4.341 5.695 1.00 0.00 O ATOM 0 H SER A 36 -4.714 0.273 4.458 1.00 0.00 H new ATOM 0 HA SER A 36 -6.067 2.748 3.895 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.098 2.891 6.343 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.402 2.459 6.432 1.00 0.00 H new ATOM 0 HG SER A 36 -4.733 4.749 6.584 1.00 0.00 H new ATOM 520 N CYS A 37 -3.669 3.783 3.359 1.00 0.00 N ATOM 521 CA CYS A 37 -2.465 4.132 2.614 1.00 0.00 C ATOM 522 C CYS A 37 -1.220 3.920 3.467 1.00 0.00 C ATOM 523 O CYS A 37 -0.137 3.647 2.949 1.00 0.00 O ATOM 524 CB CYS A 37 -2.532 5.586 2.144 1.00 0.00 C ATOM 525 SG CYS A 37 -3.845 5.916 0.926 1.00 0.00 S ATOM 0 H CYS A 37 -4.254 4.579 3.611 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.405 3.479 1.743 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.685 6.230 3.010 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.571 5.860 1.709 1.00 0.00 H new ATOM 530 N GLU A 38 -1.381 4.048 4.780 1.00 0.00 N ATOM 531 CA GLU A 38 -0.270 3.870 5.708 1.00 0.00 C ATOM 532 C GLU A 38 0.282 2.451 5.630 1.00 0.00 C ATOM 533 O GLU A 38 -0.095 1.584 6.419 1.00 0.00 O ATOM 534 CB GLU A 38 -0.717 4.179 7.138 1.00 0.00 C ATOM 535 CG GLU A 38 0.402 4.695 8.027 1.00 0.00 C ATOM 536 CD GLU A 38 0.297 4.184 9.451 1.00 0.00 C ATOM 537 OE1 GLU A 38 0.603 2.995 9.679 1.00 0.00 O ATOM 538 OE2 GLU A 38 -0.091 4.973 10.338 1.00 0.00 O ATOM 0 H GLU A 38 -2.270 4.274 5.225 1.00 0.00 H new ATOM 0 HA GLU A 38 0.521 4.564 5.425 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.516 4.919 7.108 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -1.135 3.276 7.582 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.362 4.395 7.607 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.383 5.785 8.033 1.00 0.00 H new ATOM 545 N CYS A 39 1.178 2.220 4.675 1.00 0.00 N ATOM 546 CA CYS A 39 1.782 0.905 4.496 1.00 0.00 C ATOM 547 C CYS A 39 2.598 0.510 5.726 1.00 0.00 C ATOM 548 O CYS A 39 3.373 1.312 6.247 1.00 0.00 O ATOM 549 CB CYS A 39 2.675 0.899 3.253 1.00 0.00 C ATOM 550 SG CYS A 39 2.857 -0.739 2.475 1.00 0.00 S ATOM 0 H CYS A 39 1.501 2.926 4.014 1.00 0.00 H new ATOM 0 HA CYS A 39 0.981 0.177 4.364 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.264 1.594 2.520 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.662 1.271 3.526 1.00 0.00 H new ATOM 555 N PRO A 40 2.438 -0.736 6.209 1.00 0.00 N ATOM 556 CA PRO A 40 3.168 -1.225 7.383 1.00 0.00 C ATOM 557 C PRO A 40 4.650 -1.438 7.095 1.00 0.00 C ATOM 558 O PRO A 40 5.092 -1.335 5.951 1.00 0.00 O ATOM 559 CB PRO A 40 2.487 -2.558 7.696 1.00 0.00 C ATOM 560 CG PRO A 40 1.929 -3.012 6.392 1.00 0.00 C ATOM 561 CD PRO A 40 1.536 -1.764 5.652 1.00 0.00 C ATOM 0 HA PRO A 40 3.138 -0.513 8.208 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.197 -3.281 8.096 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.702 -2.436 8.442 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.668 -3.583 5.829 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.068 -3.664 6.542 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.670 -1.876 4.576 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.489 -1.512 5.818 1.00 0.00 H new ATOM 569 N SER A 41 5.414 -1.736 8.141 1.00 0.00 N ATOM 570 CA SER A 41 6.848 -1.964 8.001 1.00 0.00 C ATOM 571 C SER A 41 7.203 -3.411 8.327 1.00 0.00 C ATOM 572 O SER A 41 8.264 -3.689 8.886 1.00 0.00 O ATOM 573 CB SER A 41 7.628 -1.017 8.916 1.00 0.00 C ATOM 574 OG SER A 41 9.017 -1.291 8.869 1.00 0.00 O ATOM 0 H SER A 41 5.064 -1.825 9.095 1.00 0.00 H new ATOM 0 HA SER A 41 7.123 -1.766 6.965 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.447 0.015 8.615 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.269 -1.118 9.940 1.00 0.00 H new ATOM 0 HG SER A 41 9.169 -2.241 9.054 1.00 0.00 H new ATOM 580 N TYR A 42 6.309 -4.328 7.974 1.00 0.00 N ATOM 581 CA TYR A 42 6.528 -5.747 8.228 1.00 0.00 C ATOM 582 C TYR A 42 6.870 -6.486 6.936 1.00 0.00 C ATOM 583 O TYR A 42 5.989 -7.030 6.271 1.00 0.00 O ATOM 584 CB TYR A 42 5.287 -6.369 8.871 1.00 0.00 C ATOM 585 CG TYR A 42 4.873 -5.699 10.163 1.00 0.00 C ATOM 586 CD1 TYR A 42 3.661 -5.029 10.262 1.00 0.00 C ATOM 587 CD2 TYR A 42 5.696 -5.738 11.281 1.00 0.00 C ATOM 588 CE1 TYR A 42 3.279 -4.416 11.441 1.00 0.00 C ATOM 589 CE2 TYR A 42 5.322 -5.127 12.463 1.00 0.00 C ATOM 590 CZ TYR A 42 4.113 -4.468 12.538 1.00 0.00 C ATOM 591 OH TYR A 42 3.737 -3.859 13.713 1.00 0.00 O ATOM 0 H TYR A 42 5.426 -4.114 7.511 1.00 0.00 H new ATOM 0 HA TYR A 42 7.370 -5.841 8.913 1.00 0.00 H new ATOM 0 HB2 TYR A 42 4.459 -6.320 8.164 1.00 0.00 H new ATOM 0 HB3 TYR A 42 5.479 -7.424 9.064 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.006 -4.986 9.404 1.00 0.00 H new ATOM 0 HD2 TYR A 42 6.643 -6.254 11.226 1.00 0.00 H new ATOM 0 HE1 TYR A 42 2.333 -3.899 11.502 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.973 -5.165 13.324 1.00 0.00 H new ATOM 0 HH TYR A 42 4.436 -3.990 14.387 1.00 0.00 H new ATOM 601 N PRO A 43 8.161 -6.514 6.564 1.00 0.00 N ATOM 602 CA PRO A 43 8.617 -7.191 5.345 1.00 0.00 C ATOM 603 C PRO A 43 8.516 -8.708 5.454 1.00 0.00 C ATOM 604 O PRO A 43 9.402 -9.361 6.006 1.00 0.00 O ATOM 605 CB PRO A 43 10.080 -6.759 5.224 1.00 0.00 C ATOM 606 CG PRO A 43 10.498 -6.442 6.618 1.00 0.00 C ATOM 607 CD PRO A 43 9.277 -5.890 7.301 1.00 0.00 C ATOM 0 HA PRO A 43 8.009 -6.927 4.480 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.693 -7.553 4.798 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.184 -5.891 4.573 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.861 -7.334 7.129 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.311 -5.716 6.626 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.256 -6.151 8.359 1.00 0.00 H new ATOM 0 HD3 PRO A 43 9.240 -4.802 7.241 1.00 0.00 H new ATOM 615 N GLY A 44 7.431 -9.264 4.924 1.00 0.00 N ATOM 616 CA GLY A 44 7.235 -10.701 4.972 1.00 0.00 C ATOM 617 C GLY A 44 5.808 -11.080 5.313 1.00 0.00 C ATOM 618 O GLY A 44 4.885 -10.609 4.615 1.00 0.00 O ATOM 619 OXT GLY A 44 5.612 -11.849 6.278 1.00 0.00 O ATOM 0 H GLY A 44 6.684 -8.745 4.462 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.502 -11.133 4.008 1.00 0.00 H new ATOM 0 HA3 GLY A 44 7.909 -11.132 5.712 1.00 0.00 H new