USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=16 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 -0:sc= 1.05 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.911 K(o=-0.91,f=-2.2!) USER MOD Single : A 14 LYS NZ :NH3+ 172:sc= -1.16 (180deg=-1.45) USER MOD Single : A 16 LYS NZ :NH3+ 160:sc= 1.12 (180deg=0.932) USER MOD Single : A 20 THR OG1 : rot -123:sc= -1.02 USER MOD Single : A 21 THR OG1 : rot -87:sc= 0.496 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 41:sc= 1.06 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 38:sc= 0.855 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HE2:sc= -3.49 K(o=-3.4,f=-6.2!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -54:sc= 1.11 USER MOD Single : A 36 SER OG : rot -45:sc= 0.296 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 12.882 7.747 -1.309 1.00 0.00 N ATOM 43 CA CYS A 4 11.658 7.575 -2.082 1.00 0.00 C ATOM 44 C CYS A 4 11.164 6.134 -2.005 1.00 0.00 C ATOM 45 O CYS A 4 11.898 5.198 -2.323 1.00 0.00 O ATOM 46 CB CYS A 4 11.892 7.969 -3.541 1.00 0.00 C ATOM 47 SG CYS A 4 11.816 9.763 -3.849 1.00 0.00 S ATOM 0 HA CYS A 4 10.894 8.225 -1.656 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.868 7.599 -3.854 1.00 0.00 H new ATOM 0 HB3 CYS A 4 11.148 7.473 -4.164 1.00 0.00 H new ATOM 52 N THR A 5 9.916 5.963 -1.582 1.00 0.00 N ATOM 53 CA THR A 5 9.324 4.636 -1.464 1.00 0.00 C ATOM 54 C THR A 5 8.669 4.214 -2.775 1.00 0.00 C ATOM 55 O THR A 5 7.877 4.959 -3.353 1.00 0.00 O ATOM 56 CB THR A 5 8.292 4.613 -0.335 1.00 0.00 C ATOM 57 OG1 THR A 5 7.329 5.636 -0.514 1.00 0.00 O ATOM 58 CG2 THR A 5 8.904 4.794 1.038 1.00 0.00 C ATOM 0 H THR A 5 9.295 6.727 -1.315 1.00 0.00 H new ATOM 0 HA THR A 5 10.121 3.930 -1.233 1.00 0.00 H new ATOM 0 HB THR A 5 7.832 3.626 -0.384 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.537 6.142 -1.327 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.118 4.768 1.793 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.616 3.991 1.228 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.419 5.754 1.083 1.00 0.00 H new ATOM 66 N THR A 6 9.004 3.014 -3.238 1.00 0.00 N ATOM 67 CA THR A 6 8.448 2.492 -4.482 1.00 0.00 C ATOM 68 C THR A 6 7.580 1.266 -4.218 1.00 0.00 C ATOM 69 O THR A 6 7.923 0.416 -3.397 1.00 0.00 O ATOM 70 CB THR A 6 9.572 2.135 -5.456 1.00 0.00 C ATOM 71 OG1 THR A 6 10.496 3.203 -5.570 1.00 0.00 O ATOM 72 CG2 THR A 6 9.075 1.808 -6.848 1.00 0.00 C ATOM 0 H THR A 6 9.657 2.385 -2.771 1.00 0.00 H new ATOM 0 HA THR A 6 7.824 3.268 -4.926 1.00 0.00 H new ATOM 0 HB THR A 6 10.045 1.247 -5.038 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.208 2.954 -6.196 1.00 0.00 H new ATOM 0 HG21 THR A 6 9.922 1.564 -7.489 1.00 0.00 H new ATOM 0 HG22 THR A 6 8.398 0.955 -6.802 1.00 0.00 H new ATOM 0 HG23 THR A 6 8.547 2.669 -7.257 1.00 0.00 H new ATOM 80 N GLY A 7 6.454 1.182 -4.919 1.00 0.00 N ATOM 81 CA GLY A 7 5.555 0.057 -4.746 1.00 0.00 C ATOM 82 C GLY A 7 4.111 0.416 -5.046 1.00 0.00 C ATOM 83 O GLY A 7 3.835 1.493 -5.574 1.00 0.00 O ATOM 0 H GLY A 7 6.148 1.873 -5.604 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.867 -0.757 -5.400 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.630 -0.310 -3.722 1.00 0.00 H new ATOM 87 N PRO A 8 3.159 -0.474 -4.717 1.00 0.00 N ATOM 88 CA PRO A 8 1.734 -0.232 -4.960 1.00 0.00 C ATOM 89 C PRO A 8 1.162 0.841 -4.039 1.00 0.00 C ATOM 90 O PRO A 8 0.232 1.558 -4.408 1.00 0.00 O ATOM 91 CB PRO A 8 1.088 -1.587 -4.667 1.00 0.00 C ATOM 92 CG PRO A 8 2.018 -2.249 -3.709 1.00 0.00 C ATOM 93 CD PRO A 8 3.398 -1.784 -4.083 1.00 0.00 C ATOM 0 HA PRO A 8 1.550 0.133 -5.970 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.094 -1.467 -4.236 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.972 -2.176 -5.577 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.779 -1.975 -2.681 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.940 -3.334 -3.776 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.043 -1.695 -3.208 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.884 -2.479 -4.768 1.00 0.00 H new ATOM 101 N CYS A 9 1.724 0.946 -2.839 1.00 0.00 N ATOM 102 CA CYS A 9 1.269 1.932 -1.866 1.00 0.00 C ATOM 103 C CYS A 9 2.173 3.161 -1.870 1.00 0.00 C ATOM 104 O CYS A 9 2.334 3.829 -0.849 1.00 0.00 O ATOM 105 CB CYS A 9 1.230 1.316 -0.466 1.00 0.00 C ATOM 106 SG CYS A 9 -0.403 0.667 0.016 1.00 0.00 S ATOM 0 H CYS A 9 2.495 0.361 -2.517 1.00 0.00 H new ATOM 0 HA CYS A 9 0.263 2.245 -2.146 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.959 0.508 -0.416 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.538 2.069 0.259 1.00 0.00 H new ATOM 111 N CYS A 10 2.759 3.455 -3.027 1.00 0.00 N ATOM 112 CA CYS A 10 3.646 4.605 -3.163 1.00 0.00 C ATOM 113 C CYS A 10 3.551 5.201 -4.564 1.00 0.00 C ATOM 114 O CYS A 10 3.443 4.476 -5.552 1.00 0.00 O ATOM 115 CB CYS A 10 5.091 4.199 -2.867 1.00 0.00 C ATOM 116 SG CYS A 10 5.301 3.281 -1.308 1.00 0.00 S ATOM 0 H CYS A 10 2.636 2.913 -3.883 1.00 0.00 H new ATOM 0 HA CYS A 10 3.333 5.361 -2.443 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.461 3.587 -3.689 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.710 5.096 -2.834 1.00 0.00 H new ATOM 121 N ARG A 11 3.594 6.527 -4.641 1.00 0.00 N ATOM 122 CA ARG A 11 3.515 7.221 -5.921 1.00 0.00 C ATOM 123 C ARG A 11 4.906 7.434 -6.509 1.00 0.00 C ATOM 124 O ARG A 11 5.274 8.551 -6.876 1.00 0.00 O ATOM 125 CB ARG A 11 2.803 8.565 -5.755 1.00 0.00 C ATOM 126 CG ARG A 11 2.660 9.342 -7.054 1.00 0.00 C ATOM 127 CD ARG A 11 1.335 10.085 -7.117 1.00 0.00 C ATOM 128 NE ARG A 11 0.195 9.186 -6.950 1.00 0.00 N ATOM 129 CZ ARG A 11 -1.033 9.597 -6.641 1.00 0.00 C ATOM 130 NH1 ARG A 11 -1.284 10.888 -6.465 1.00 0.00 N ATOM 131 NH2 ARG A 11 -2.013 8.713 -6.508 1.00 0.00 N ATOM 0 H ARG A 11 3.683 7.142 -3.832 1.00 0.00 H new ATOM 0 HA ARG A 11 2.941 6.600 -6.609 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.813 8.393 -5.334 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.354 9.172 -5.037 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.481 10.053 -7.146 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.735 8.657 -7.899 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.311 10.849 -6.340 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.253 10.600 -8.074 1.00 0.00 H new ATOM 0 HE ARG A 11 0.349 8.186 -7.078 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.534 11.572 -6.566 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.227 11.197 -6.228 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.825 7.719 -6.642 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.954 9.027 -6.271 1.00 0.00 H new ATOM 145 N GLN A 12 5.678 6.353 -6.597 1.00 0.00 N ATOM 146 CA GLN A 12 7.033 6.415 -7.141 1.00 0.00 C ATOM 147 C GLN A 12 7.998 7.091 -6.166 1.00 0.00 C ATOM 148 O GLN A 12 9.158 7.333 -6.502 1.00 0.00 O ATOM 149 CB GLN A 12 7.036 7.161 -8.478 1.00 0.00 C ATOM 150 CG GLN A 12 7.801 6.441 -9.576 1.00 0.00 C ATOM 151 CD GLN A 12 7.332 5.012 -9.773 1.00 0.00 C ATOM 152 OE1 GLN A 12 7.824 4.090 -9.124 1.00 0.00 O ATOM 153 NE2 GLN A 12 6.375 4.823 -10.674 1.00 0.00 N ATOM 0 H GLN A 12 5.388 5.422 -6.298 1.00 0.00 H new ATOM 0 HA GLN A 12 7.373 5.391 -7.299 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.006 7.311 -8.803 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.471 8.149 -8.332 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.688 6.989 -10.512 1.00 0.00 H new ATOM 0 HG3 GLN A 12 8.864 6.441 -9.333 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.996 5.617 -11.189 1.00 0.00 H new ATOM 0 HE22 GLN A 12 6.019 3.884 -10.851 1.00 0.00 H new ATOM 162 N CYS A 13 7.519 7.394 -4.961 1.00 0.00 N ATOM 163 CA CYS A 13 8.349 8.040 -3.949 1.00 0.00 C ATOM 164 C CYS A 13 7.568 8.250 -2.656 1.00 0.00 C ATOM 165 O CYS A 13 7.976 7.788 -1.590 1.00 0.00 O ATOM 166 CB CYS A 13 8.870 9.384 -4.465 1.00 0.00 C ATOM 167 SG CYS A 13 9.934 10.273 -3.283 1.00 0.00 S ATOM 0 H CYS A 13 6.562 7.203 -4.663 1.00 0.00 H new ATOM 0 HA CYS A 13 9.195 7.385 -3.740 1.00 0.00 H new ATOM 0 HB2 CYS A 13 9.429 9.216 -5.385 1.00 0.00 H new ATOM 0 HB3 CYS A 13 8.020 10.017 -4.720 1.00 0.00 H new ATOM 172 N LYS A 14 6.444 8.952 -2.757 1.00 0.00 N ATOM 173 CA LYS A 14 5.606 9.226 -1.595 1.00 0.00 C ATOM 174 C LYS A 14 4.937 7.952 -1.090 1.00 0.00 C ATOM 175 O LYS A 14 4.942 6.925 -1.769 1.00 0.00 O ATOM 176 CB LYS A 14 4.543 10.270 -1.942 1.00 0.00 C ATOM 177 CG LYS A 14 5.003 11.702 -1.725 1.00 0.00 C ATOM 178 CD LYS A 14 4.619 12.206 -0.343 1.00 0.00 C ATOM 179 CE LYS A 14 3.236 12.836 -0.344 1.00 0.00 C ATOM 180 NZ LYS A 14 2.184 11.864 -0.753 1.00 0.00 N ATOM 0 H LYS A 14 6.092 9.342 -3.632 1.00 0.00 H new ATOM 0 HA LYS A 14 6.245 9.616 -0.803 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.250 10.145 -2.984 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.655 10.087 -1.337 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.085 11.761 -1.847 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.561 12.347 -2.485 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.643 11.379 0.367 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.353 12.937 -0.004 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.010 13.218 0.652 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.226 13.689 -1.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.245 12.289 -0.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.307 11.621 -1.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.264 11.002 -0.176 1.00 0.00 H new ATOM 194 N LEU A 15 4.362 8.027 0.106 1.00 0.00 N ATOM 195 CA LEU A 15 3.687 6.881 0.705 1.00 0.00 C ATOM 196 C LEU A 15 2.175 7.082 0.708 1.00 0.00 C ATOM 197 O LEU A 15 1.680 8.133 1.117 1.00 0.00 O ATOM 198 CB LEU A 15 4.187 6.659 2.134 1.00 0.00 C ATOM 199 CG LEU A 15 4.099 5.216 2.635 1.00 0.00 C ATOM 200 CD1 LEU A 15 2.648 4.803 2.821 1.00 0.00 C ATOM 201 CD2 LEU A 15 4.805 4.273 1.672 1.00 0.00 C ATOM 0 H LEU A 15 4.350 8.870 0.680 1.00 0.00 H new ATOM 0 HA LEU A 15 3.917 6.000 0.106 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.225 6.985 2.194 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.613 7.296 2.806 1.00 0.00 H new ATOM 0 HG LEU A 15 4.599 5.156 3.602 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.605 3.774 3.178 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.173 5.460 3.550 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.123 4.879 1.869 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.732 3.251 2.044 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.335 4.336 0.691 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.855 4.555 1.590 1.00 0.00 H new ATOM 213 N LYS A 16 1.447 6.069 0.250 1.00 0.00 N ATOM 214 CA LYS A 16 -0.009 6.136 0.200 1.00 0.00 C ATOM 215 C LYS A 16 -0.593 6.362 1.593 1.00 0.00 C ATOM 216 O LYS A 16 -0.027 5.918 2.592 1.00 0.00 O ATOM 217 CB LYS A 16 -0.579 4.850 -0.402 1.00 0.00 C ATOM 218 CG LYS A 16 -0.739 4.906 -1.913 1.00 0.00 C ATOM 219 CD LYS A 16 -1.872 4.010 -2.386 1.00 0.00 C ATOM 220 CE LYS A 16 -2.192 4.245 -3.853 1.00 0.00 C ATOM 221 NZ LYS A 16 -1.104 3.756 -4.745 1.00 0.00 N ATOM 0 H LYS A 16 1.841 5.192 -0.092 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.287 6.980 -0.432 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.075 4.017 -0.145 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.549 4.645 0.051 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.933 5.933 -2.222 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.192 4.600 -2.390 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.599 2.966 -2.235 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.761 4.197 -1.784 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.124 3.740 -4.107 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.350 5.310 -4.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.478 3.617 -5.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.335 4.456 -4.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.737 2.853 -4.382 1.00 0.00 H new ATOM 235 N PRO A 17 -1.739 7.059 1.678 1.00 0.00 N ATOM 236 CA PRO A 17 -2.399 7.342 2.957 1.00 0.00 C ATOM 237 C PRO A 17 -2.859 6.073 3.665 1.00 0.00 C ATOM 238 O PRO A 17 -3.272 5.106 3.024 1.00 0.00 O ATOM 239 CB PRO A 17 -3.606 8.202 2.564 1.00 0.00 C ATOM 240 CG PRO A 17 -3.834 7.913 1.120 1.00 0.00 C ATOM 241 CD PRO A 17 -2.481 7.623 0.537 1.00 0.00 C ATOM 0 HA PRO A 17 -1.724 7.833 3.658 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.482 7.948 3.160 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.406 9.261 2.727 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.504 7.062 0.993 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.300 8.763 0.621 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.542 6.918 -0.292 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.005 8.526 0.154 1.00 0.00 H new ATOM 249 N ALA A 18 -2.786 6.084 4.992 1.00 0.00 N ATOM 250 CA ALA A 18 -3.196 4.935 5.790 1.00 0.00 C ATOM 251 C ALA A 18 -4.693 4.680 5.656 1.00 0.00 C ATOM 252 O ALA A 18 -5.510 5.554 5.944 1.00 0.00 O ATOM 253 CB ALA A 18 -2.823 5.147 7.249 1.00 0.00 C ATOM 0 H ALA A 18 -2.447 6.876 5.537 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.670 4.057 5.416 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.135 4.282 7.834 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.744 5.273 7.334 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.323 6.039 7.626 1.00 0.00 H new ATOM 259 N GLY A 19 -5.045 3.476 5.217 1.00 0.00 N ATOM 260 CA GLY A 19 -6.444 3.126 5.052 1.00 0.00 C ATOM 261 C GLY A 19 -6.864 3.075 3.596 1.00 0.00 C ATOM 262 O GLY A 19 -8.045 3.212 3.279 1.00 0.00 O ATOM 0 H GLY A 19 -4.387 2.736 4.973 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.629 2.156 5.514 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.061 3.853 5.579 1.00 0.00 H new ATOM 266 N THR A 20 -5.895 2.877 2.706 1.00 0.00 N ATOM 267 CA THR A 20 -6.172 2.808 1.276 1.00 0.00 C ATOM 268 C THR A 20 -5.844 1.424 0.725 1.00 0.00 C ATOM 269 O THR A 20 -4.834 0.823 1.089 1.00 0.00 O ATOM 270 CB THR A 20 -5.368 3.873 0.529 1.00 0.00 C ATOM 271 OG1 THR A 20 -5.666 5.165 1.025 1.00 0.00 O ATOM 272 CG2 THR A 20 -5.625 3.883 -0.963 1.00 0.00 C ATOM 0 H THR A 20 -4.912 2.762 2.951 1.00 0.00 H new ATOM 0 HA THR A 20 -7.235 2.995 1.126 1.00 0.00 H new ATOM 0 HB THR A 20 -4.322 3.616 0.698 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.982 5.732 0.291 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.023 4.662 -1.431 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.357 2.914 -1.385 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.681 4.080 -1.149 1.00 0.00 H new ATOM 280 N THR A 21 -6.705 0.925 -0.156 1.00 0.00 N ATOM 281 CA THR A 21 -6.507 -0.389 -0.758 1.00 0.00 C ATOM 282 C THR A 21 -5.429 -0.335 -1.836 1.00 0.00 C ATOM 283 O THR A 21 -5.329 0.639 -2.581 1.00 0.00 O ATOM 284 CB THR A 21 -7.820 -0.907 -1.353 1.00 0.00 C ATOM 285 OG1 THR A 21 -8.826 0.089 -1.302 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.354 -2.133 -0.644 1.00 0.00 C ATOM 0 H THR A 21 -7.546 1.410 -0.469 1.00 0.00 H new ATOM 0 HA THR A 21 -6.179 -1.074 0.024 1.00 0.00 H new ATOM 0 HB THR A 21 -7.583 -1.174 -2.383 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.282 0.049 -0.436 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.285 -2.449 -1.114 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.623 -2.939 -0.710 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.539 -1.896 0.404 1.00 0.00 H new ATOM 294 N CYS A 22 -4.624 -1.390 -1.913 1.00 0.00 N ATOM 295 CA CYS A 22 -3.552 -1.465 -2.899 1.00 0.00 C ATOM 296 C CYS A 22 -3.760 -2.647 -3.840 1.00 0.00 C ATOM 297 O CYS A 22 -3.537 -2.540 -5.046 1.00 0.00 O ATOM 298 CB CYS A 22 -2.196 -1.585 -2.202 1.00 0.00 C ATOM 299 SG CYS A 22 -1.988 -3.119 -1.241 1.00 0.00 S ATOM 0 H CYS A 22 -4.694 -2.205 -1.304 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.569 -0.548 -3.488 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.407 -1.529 -2.952 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.064 -0.731 -1.537 1.00 0.00 H new ATOM 304 N TRP A 23 -4.187 -3.774 -3.280 1.00 0.00 N ATOM 305 CA TRP A 23 -4.425 -4.977 -4.070 1.00 0.00 C ATOM 306 C TRP A 23 -5.887 -5.070 -4.493 1.00 0.00 C ATOM 307 O TRP A 23 -6.770 -5.304 -3.667 1.00 0.00 O ATOM 308 CB TRP A 23 -4.031 -6.222 -3.271 1.00 0.00 C ATOM 309 CG TRP A 23 -3.249 -7.217 -4.071 1.00 0.00 C ATOM 310 CD1 TRP A 23 -2.318 -6.946 -5.032 1.00 0.00 C ATOM 311 CD2 TRP A 23 -3.329 -8.644 -3.980 1.00 0.00 C ATOM 312 NE1 TRP A 23 -1.814 -8.117 -5.545 1.00 0.00 N ATOM 313 CE2 TRP A 23 -2.419 -9.174 -4.915 1.00 0.00 C ATOM 314 CE3 TRP A 23 -4.081 -9.526 -3.199 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -2.241 -10.544 -5.089 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -3.904 -10.886 -3.372 1.00 0.00 C ATOM 317 CH2 TRP A 23 -2.990 -11.384 -4.310 1.00 0.00 C ATOM 0 H TRP A 23 -4.375 -3.880 -2.283 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.810 -4.920 -4.968 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.442 -5.918 -2.406 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.933 -6.701 -2.890 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.021 -5.956 -5.344 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.105 -8.188 -6.275 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.788 -9.152 -2.473 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.538 -10.930 -5.812 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -4.480 -11.577 -2.774 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -2.874 -12.452 -4.421 1.00 0.00 H new ATOM 328 N LYS A 24 -6.137 -4.884 -5.785 1.00 0.00 N ATOM 329 CA LYS A 24 -7.493 -4.948 -6.318 1.00 0.00 C ATOM 330 C LYS A 24 -7.694 -6.213 -7.146 1.00 0.00 C ATOM 331 O LYS A 24 -8.411 -6.205 -8.146 1.00 0.00 O ATOM 332 CB LYS A 24 -7.785 -3.713 -7.173 1.00 0.00 C ATOM 333 CG LYS A 24 -9.268 -3.420 -7.330 1.00 0.00 C ATOM 334 CD LYS A 24 -9.506 -2.222 -8.236 1.00 0.00 C ATOM 335 CE LYS A 24 -10.989 -1.993 -8.477 1.00 0.00 C ATOM 336 NZ LYS A 24 -11.236 -0.784 -9.311 1.00 0.00 N ATOM 0 H LYS A 24 -5.419 -4.688 -6.482 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.186 -4.973 -5.477 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.297 -2.847 -6.725 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.344 -3.852 -8.160 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.771 -4.295 -7.742 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.708 -3.230 -6.351 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.067 -1.331 -7.786 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.001 -2.379 -9.189 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.416 -2.867 -8.969 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.500 -1.885 -7.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.259 -0.663 -9.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.851 0.054 -8.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.770 -0.898 -10.234 1.00 0.00 H new ATOM 350 N THR A 25 -7.055 -7.298 -6.722 1.00 0.00 N ATOM 351 CA THR A 25 -7.163 -8.572 -7.424 1.00 0.00 C ATOM 352 C THR A 25 -8.611 -9.050 -7.463 1.00 0.00 C ATOM 353 O THR A 25 -9.487 -8.462 -6.830 1.00 0.00 O ATOM 354 CB THR A 25 -6.284 -9.626 -6.749 1.00 0.00 C ATOM 355 OG1 THR A 25 -6.232 -9.414 -5.349 1.00 0.00 O ATOM 356 CG2 THR A 25 -4.861 -9.638 -7.265 1.00 0.00 C ATOM 0 H THR A 25 -6.457 -7.321 -5.896 1.00 0.00 H new ATOM 0 HA THR A 25 -6.820 -8.425 -8.448 1.00 0.00 H new ATOM 0 HB THR A 25 -6.747 -10.584 -6.986 1.00 0.00 H new ATOM 0 HG1 THR A 25 -7.123 -9.170 -5.022 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.292 -10.408 -6.745 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.864 -9.849 -8.334 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.402 -8.666 -7.088 1.00 0.00 H new ATOM 364 N SER A 26 -8.854 -10.122 -8.210 1.00 0.00 N ATOM 365 CA SER A 26 -10.196 -10.680 -8.332 1.00 0.00 C ATOM 366 C SER A 26 -10.398 -11.829 -7.349 1.00 0.00 C ATOM 367 O SER A 26 -10.643 -12.968 -7.748 1.00 0.00 O ATOM 368 CB SER A 26 -10.441 -11.164 -9.763 1.00 0.00 C ATOM 369 OG SER A 26 -10.595 -10.072 -10.653 1.00 0.00 O ATOM 0 H SER A 26 -8.140 -10.621 -8.740 1.00 0.00 H new ATOM 0 HA SER A 26 -10.914 -9.895 -8.095 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.607 -11.786 -10.087 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.334 -11.788 -9.791 1.00 0.00 H new ATOM 0 HG SER A 26 -10.749 -10.409 -11.560 1.00 0.00 H new ATOM 375 N VAL A 27 -10.292 -11.522 -6.060 1.00 0.00 N ATOM 376 CA VAL A 27 -10.463 -12.528 -5.019 1.00 0.00 C ATOM 377 C VAL A 27 -10.375 -11.903 -3.630 1.00 0.00 C ATOM 378 O VAL A 27 -11.123 -12.271 -2.724 1.00 0.00 O ATOM 379 CB VAL A 27 -9.409 -13.647 -5.140 1.00 0.00 C ATOM 380 CG1 VAL A 27 -8.006 -13.083 -4.975 1.00 0.00 C ATOM 381 CG2 VAL A 27 -9.674 -14.746 -4.122 1.00 0.00 C ATOM 0 H VAL A 27 -10.089 -10.585 -5.712 1.00 0.00 H new ATOM 0 HA VAL A 27 -11.454 -12.960 -5.155 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.484 -14.082 -6.136 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.277 -13.889 -5.064 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.820 -12.338 -5.749 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.914 -12.617 -3.994 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.919 -15.526 -4.224 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.631 -14.328 -3.116 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.662 -15.172 -4.296 1.00 0.00 H new ATOM 391 N SER A 28 -9.458 -10.957 -3.472 1.00 0.00 N ATOM 392 CA SER A 28 -9.270 -10.279 -2.195 1.00 0.00 C ATOM 393 C SER A 28 -8.467 -8.994 -2.373 1.00 0.00 C ATOM 394 O SER A 28 -7.813 -8.795 -3.397 1.00 0.00 O ATOM 395 CB SER A 28 -8.562 -11.203 -1.203 1.00 0.00 C ATOM 396 OG SER A 28 -9.496 -11.978 -0.471 1.00 0.00 O ATOM 0 H SER A 28 -8.832 -10.641 -4.213 1.00 0.00 H new ATOM 0 HA SER A 28 -10.253 -10.020 -1.802 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.879 -11.862 -1.739 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.959 -10.610 -0.516 1.00 0.00 H new ATOM 0 HG SER A 28 -10.235 -12.240 -1.058 1.00 0.00 H new ATOM 402 N SER A 29 -8.522 -8.125 -1.369 1.00 0.00 N ATOM 403 CA SER A 29 -7.800 -6.859 -1.413 1.00 0.00 C ATOM 404 C SER A 29 -7.155 -6.553 -0.065 1.00 0.00 C ATOM 405 O SER A 29 -7.542 -7.114 0.961 1.00 0.00 O ATOM 406 CB SER A 29 -8.745 -5.723 -1.809 1.00 0.00 C ATOM 407 OG SER A 29 -9.694 -5.469 -0.787 1.00 0.00 O ATOM 0 H SER A 29 -9.059 -8.275 -0.515 1.00 0.00 H new ATOM 0 HA SER A 29 -7.012 -6.945 -2.161 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.169 -4.819 -2.007 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.262 -5.981 -2.733 1.00 0.00 H new ATOM 0 HG SER A 29 -10.285 -4.738 -1.064 1.00 0.00 H new ATOM 413 N HIS A 30 -6.170 -5.661 -0.074 1.00 0.00 N ATOM 414 CA HIS A 30 -5.472 -5.282 1.149 1.00 0.00 C ATOM 415 C HIS A 30 -5.320 -3.767 1.243 1.00 0.00 C ATOM 416 O HIS A 30 -5.211 -3.080 0.227 1.00 0.00 O ATOM 417 CB HIS A 30 -4.096 -5.948 1.203 1.00 0.00 C ATOM 418 CG HIS A 30 -4.123 -7.406 0.863 1.00 0.00 C ATOM 419 ND1 HIS A 30 -3.657 -8.386 1.714 1.00 0.00 N ATOM 420 CD2 HIS A 30 -4.564 -8.050 -0.244 1.00 0.00 C ATOM 421 CE1 HIS A 30 -3.809 -9.569 1.145 1.00 0.00 C ATOM 422 NE2 HIS A 30 -4.358 -9.393 -0.042 1.00 0.00 N ATOM 0 H HIS A 30 -5.837 -5.187 -0.914 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.067 -5.622 1.997 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.426 -5.435 0.513 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.680 -5.824 2.203 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -3.257 -8.223 2.638 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.997 -7.593 -1.122 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.531 -10.519 1.578 1.00 0.00 H new ATOM 431 N TYR A 31 -5.313 -3.253 2.468 1.00 0.00 N ATOM 432 CA TYR A 31 -5.174 -1.819 2.696 1.00 0.00 C ATOM 433 C TYR A 31 -3.860 -1.506 3.404 1.00 0.00 C ATOM 434 O TYR A 31 -3.287 -2.363 4.076 1.00 0.00 O ATOM 435 CB TYR A 31 -6.350 -1.296 3.523 1.00 0.00 C ATOM 436 CG TYR A 31 -7.699 -1.556 2.892 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.470 -0.510 2.401 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.202 -2.847 2.787 1.00 0.00 C ATOM 439 CE1 TYR A 31 -9.704 -0.742 1.824 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.434 -3.088 2.211 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.181 -2.033 1.731 1.00 0.00 C ATOM 442 OH TYR A 31 -11.409 -2.268 1.157 1.00 0.00 O ATOM 0 H TYR A 31 -5.402 -3.808 3.319 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.171 -1.321 1.727 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.324 -1.760 4.509 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.229 -0.223 3.672 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.099 0.502 2.471 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.620 -3.676 3.162 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.292 0.083 1.448 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.810 -4.098 2.137 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.597 -3.230 1.168 1.00 0.00 H new ATOM 452 N CYS A 32 -3.389 -0.273 3.249 1.00 0.00 N ATOM 453 CA CYS A 32 -2.142 0.152 3.874 1.00 0.00 C ATOM 454 C CYS A 32 -2.416 0.960 5.138 1.00 0.00 C ATOM 455 O CYS A 32 -3.550 1.366 5.394 1.00 0.00 O ATOM 456 CB CYS A 32 -1.313 0.983 2.893 1.00 0.00 C ATOM 457 SG CYS A 32 -0.122 0.009 1.915 1.00 0.00 S ATOM 0 H CYS A 32 -3.852 0.449 2.696 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.579 -0.740 4.149 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.988 1.502 2.212 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.771 1.748 3.449 1.00 0.00 H new ATOM 462 N THR A 33 -1.370 1.191 5.925 1.00 0.00 N ATOM 463 CA THR A 33 -1.499 1.951 7.163 1.00 0.00 C ATOM 464 C THR A 33 -0.573 3.165 7.157 1.00 0.00 C ATOM 465 O THR A 33 -0.167 3.652 8.212 1.00 0.00 O ATOM 466 CB THR A 33 -1.184 1.062 8.367 1.00 0.00 C ATOM 467 OG1 THR A 33 -1.177 1.820 9.563 1.00 0.00 O ATOM 468 CG2 THR A 33 0.154 0.362 8.259 1.00 0.00 C ATOM 0 H THR A 33 -0.425 0.863 5.728 1.00 0.00 H new ATOM 0 HA THR A 33 -2.528 2.302 7.238 1.00 0.00 H new ATOM 0 HB THR A 33 -1.971 0.308 8.383 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.569 2.582 9.464 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.316 -0.252 9.145 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.163 -0.271 7.372 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.948 1.105 8.182 1.00 0.00 H new ATOM 476 N GLY A 34 -0.244 3.650 5.963 1.00 0.00 N ATOM 477 CA GLY A 34 0.630 4.803 5.845 1.00 0.00 C ATOM 478 C GLY A 34 1.953 4.609 6.561 1.00 0.00 C ATOM 479 O GLY A 34 2.576 5.576 7.000 1.00 0.00 O ATOM 0 H GLY A 34 -0.567 3.265 5.076 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.818 5.005 4.791 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.126 5.679 6.252 1.00 0.00 H new ATOM 483 N ARG A 35 2.382 3.357 6.681 1.00 0.00 N ATOM 484 CA ARG A 35 3.639 3.041 7.351 1.00 0.00 C ATOM 485 C ARG A 35 4.701 2.618 6.343 1.00 0.00 C ATOM 486 O ARG A 35 5.875 2.963 6.480 1.00 0.00 O ATOM 487 CB ARG A 35 3.427 1.932 8.382 1.00 0.00 C ATOM 488 CG ARG A 35 2.647 2.381 9.607 1.00 0.00 C ATOM 489 CD ARG A 35 3.086 1.630 10.854 1.00 0.00 C ATOM 490 NE ARG A 35 4.165 2.321 11.557 1.00 0.00 N ATOM 491 CZ ARG A 35 4.028 3.509 12.141 1.00 0.00 C ATOM 492 NH1 ARG A 35 2.861 4.141 12.108 1.00 0.00 N ATOM 493 NH2 ARG A 35 5.059 4.066 12.760 1.00 0.00 N ATOM 0 H ARG A 35 1.879 2.545 6.324 1.00 0.00 H new ATOM 0 HA ARG A 35 3.986 3.940 7.861 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.899 1.104 7.909 1.00 0.00 H new ATOM 0 HB3 ARG A 35 4.398 1.552 8.699 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.788 3.451 9.757 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.582 2.220 9.440 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.235 1.511 11.524 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.416 0.629 10.577 1.00 0.00 H new ATOM 0 HE ARG A 35 5.077 1.866 11.603 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.064 3.716 11.634 1.00 0.00 H new ATOM 0 HH12 ARG A 35 2.761 5.051 12.557 1.00 0.00 H new ATOM 0 HH21 ARG A 35 5.958 3.584 12.789 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.954 4.977 13.208 1.00 0.00 H new ATOM 507 N SER A 36 4.281 1.869 5.330 1.00 0.00 N ATOM 508 CA SER A 36 5.195 1.397 4.296 1.00 0.00 C ATOM 509 C SER A 36 4.426 0.894 3.079 1.00 0.00 C ATOM 510 O SER A 36 3.211 0.701 3.136 1.00 0.00 O ATOM 511 CB SER A 36 6.088 0.283 4.845 1.00 0.00 C ATOM 512 OG SER A 36 6.535 0.585 6.156 1.00 0.00 O ATOM 0 H SER A 36 3.313 1.575 5.202 1.00 0.00 H new ATOM 0 HA SER A 36 5.820 2.236 3.988 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.537 -0.658 4.853 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.947 0.144 4.188 1.00 0.00 H new ATOM 0 HG SER A 36 6.841 1.515 6.191 1.00 0.00 H new ATOM 518 N CYS A 37 5.141 0.683 1.980 1.00 0.00 N ATOM 519 CA CYS A 37 4.526 0.201 0.749 1.00 0.00 C ATOM 520 C CYS A 37 4.126 -1.266 0.877 1.00 0.00 C ATOM 521 O CYS A 37 3.176 -1.719 0.238 1.00 0.00 O ATOM 522 CB CYS A 37 5.485 0.383 -0.431 1.00 0.00 C ATOM 523 SG CYS A 37 4.802 1.375 -1.797 1.00 0.00 S ATOM 0 H CYS A 37 6.147 0.838 1.916 1.00 0.00 H new ATOM 0 HA CYS A 37 3.625 0.788 0.568 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.399 0.857 -0.073 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.764 -0.599 -0.813 1.00 0.00 H new ATOM 528 N GLU A 38 4.857 -2.004 1.707 1.00 0.00 N ATOM 529 CA GLU A 38 4.577 -3.420 1.918 1.00 0.00 C ATOM 530 C GLU A 38 3.166 -3.621 2.461 1.00 0.00 C ATOM 531 O GLU A 38 2.933 -3.514 3.665 1.00 0.00 O ATOM 532 CB GLU A 38 5.599 -4.024 2.883 1.00 0.00 C ATOM 533 CG GLU A 38 6.839 -4.569 2.194 1.00 0.00 C ATOM 534 CD GLU A 38 7.538 -5.638 3.011 1.00 0.00 C ATOM 535 OE1 GLU A 38 6.953 -6.726 3.190 1.00 0.00 O ATOM 536 OE2 GLU A 38 8.671 -5.386 3.472 1.00 0.00 O ATOM 0 H GLU A 38 5.647 -1.645 2.244 1.00 0.00 H new ATOM 0 HA GLU A 38 4.651 -3.927 0.956 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.899 -3.264 3.604 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.124 -4.827 3.446 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.560 -4.982 1.225 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.533 -3.751 2.003 1.00 0.00 H new ATOM 543 N CYS A 39 2.229 -3.913 1.565 1.00 0.00 N ATOM 544 CA CYS A 39 0.841 -4.130 1.955 1.00 0.00 C ATOM 545 C CYS A 39 0.720 -5.322 2.901 1.00 0.00 C ATOM 546 O CYS A 39 1.505 -6.267 2.825 1.00 0.00 O ATOM 547 CB CYS A 39 -0.028 -4.357 0.716 1.00 0.00 C ATOM 548 SG CYS A 39 -0.166 -2.902 -0.372 1.00 0.00 S ATOM 0 H CYS A 39 2.406 -4.005 0.565 1.00 0.00 H new ATOM 0 HA CYS A 39 0.493 -3.239 2.477 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.384 -5.188 0.143 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.027 -4.655 1.035 1.00 0.00 H new ATOM 553 N PRO A 40 -0.271 -5.293 3.808 1.00 0.00 N ATOM 554 CA PRO A 40 -0.492 -6.377 4.771 1.00 0.00 C ATOM 555 C PRO A 40 -1.013 -7.645 4.105 1.00 0.00 C ATOM 556 O PRO A 40 -1.538 -7.603 2.992 1.00 0.00 O ATOM 557 CB PRO A 40 -1.544 -5.800 5.721 1.00 0.00 C ATOM 558 CG PRO A 40 -2.270 -4.785 4.910 1.00 0.00 C ATOM 559 CD PRO A 40 -1.254 -4.204 3.966 1.00 0.00 C ATOM 0 HA PRO A 40 0.431 -6.676 5.268 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.220 -6.576 6.082 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -1.080 -5.348 6.598 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -3.095 -5.241 4.363 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -2.699 -4.011 5.547 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.704 -3.927 3.012 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.794 -3.304 4.375 1.00 0.00 H new ATOM 567 N SER A 41 -0.866 -8.773 4.793 1.00 0.00 N ATOM 568 CA SER A 41 -1.322 -10.054 4.268 1.00 0.00 C ATOM 569 C SER A 41 -2.558 -10.540 5.018 1.00 0.00 C ATOM 570 O SER A 41 -2.750 -11.742 5.206 1.00 0.00 O ATOM 571 CB SER A 41 -0.207 -11.097 4.369 1.00 0.00 C ATOM 572 OG SER A 41 0.113 -11.372 5.721 1.00 0.00 O ATOM 0 H SER A 41 -0.434 -8.825 5.716 1.00 0.00 H new ATOM 0 HA SER A 41 -1.586 -9.915 3.220 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.518 -12.016 3.872 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.680 -10.737 3.848 1.00 0.00 H new ATOM 0 HG SER A 41 0.827 -12.043 5.758 1.00 0.00 H new ATOM 578 N TYR A 42 -3.394 -9.599 5.444 1.00 0.00 N ATOM 579 CA TYR A 42 -4.612 -9.932 6.173 1.00 0.00 C ATOM 580 C TYR A 42 -5.795 -9.112 5.661 1.00 0.00 C ATOM 581 O TYR A 42 -6.104 -8.050 6.200 1.00 0.00 O ATOM 582 CB TYR A 42 -4.418 -9.687 7.670 1.00 0.00 C ATOM 583 CG TYR A 42 -3.258 -10.454 8.264 1.00 0.00 C ATOM 584 CD1 TYR A 42 -2.146 -9.791 8.767 1.00 0.00 C ATOM 585 CD2 TYR A 42 -3.276 -11.842 8.323 1.00 0.00 C ATOM 586 CE1 TYR A 42 -1.084 -10.489 9.310 1.00 0.00 C ATOM 587 CE2 TYR A 42 -2.218 -12.547 8.865 1.00 0.00 C ATOM 588 CZ TYR A 42 -1.125 -11.866 9.357 1.00 0.00 C ATOM 589 OH TYR A 42 -0.070 -12.564 9.898 1.00 0.00 O ATOM 0 H TYR A 42 -3.250 -8.600 5.297 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.826 -10.988 6.009 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.262 -8.621 7.838 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -5.332 -9.962 8.196 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -2.111 -8.712 8.733 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -4.131 -12.379 7.939 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -0.226 -9.958 9.696 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -2.247 -13.626 8.903 1.00 0.00 H new ATOM 0 HH TYR A 42 -0.258 -13.525 9.856 1.00 0.00 H new ATOM 599 N PRO A 43 -6.473 -9.598 4.607 1.00 0.00 N ATOM 600 CA PRO A 43 -7.627 -8.906 4.024 1.00 0.00 C ATOM 601 C PRO A 43 -8.843 -8.930 4.944 1.00 0.00 C ATOM 602 O PRO A 43 -9.423 -9.986 5.193 1.00 0.00 O ATOM 603 CB PRO A 43 -7.908 -9.697 2.745 1.00 0.00 C ATOM 604 CG PRO A 43 -7.367 -11.058 3.015 1.00 0.00 C ATOM 605 CD PRO A 43 -6.170 -10.859 3.904 1.00 0.00 C ATOM 0 HA PRO A 43 -7.423 -7.849 3.851 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.975 -9.731 2.527 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.421 -9.241 1.883 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.114 -11.686 3.501 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.086 -11.557 2.088 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.045 -11.688 4.601 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.248 -10.786 3.327 1.00 0.00 H new ATOM 613 N GLY A 44 -9.223 -7.760 5.445 1.00 0.00 N ATOM 614 CA GLY A 44 -10.368 -7.669 6.332 1.00 0.00 C ATOM 615 C GLY A 44 -10.134 -6.712 7.484 1.00 0.00 C ATOM 616 O GLY A 44 -10.016 -7.186 8.634 1.00 0.00 O ATOM 617 OXT GLY A 44 -10.070 -5.490 7.237 1.00 0.00 O ATOM 0 H GLY A 44 -8.758 -6.872 5.253 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -11.239 -7.343 5.764 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -10.598 -8.659 6.727 1.00 0.00 H new