USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 243 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0282 USER MOD Single : A 28 SER OG : rot -170:sc= -1.59 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc=-0.00432 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ -103:sc= -0.0974 (180deg=-1.08) USER MOD ----------------------------------------------------------------- ATOM 69 N CYS A 4 -9.925 3.166 7.341 1.00 0.00 N ATOM 70 CA CYS A 4 -8.855 2.925 6.341 1.00 0.00 C ATOM 71 C CYS A 4 -7.547 3.544 6.836 1.00 0.00 C ATOM 72 O CYS A 4 -7.467 4.043 7.941 1.00 0.00 O ATOM 73 CB CYS A 4 -9.254 3.541 5.007 1.00 0.00 C ATOM 74 SG CYS A 4 -9.650 5.289 5.234 1.00 0.00 S ATOM 0 HA CYS A 4 -8.714 1.852 6.207 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.441 3.433 4.289 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.115 3.014 4.596 1.00 0.00 H new ATOM 79 N ILE A 5 -6.516 3.510 6.037 1.00 0.00 N ATOM 80 CA ILE A 5 -5.215 4.091 6.481 1.00 0.00 C ATOM 81 C ILE A 5 -4.719 5.114 5.455 1.00 0.00 C ATOM 82 O ILE A 5 -4.197 4.764 4.415 1.00 0.00 O ATOM 83 CB ILE A 5 -4.186 2.971 6.621 1.00 0.00 C ATOM 84 CG1 ILE A 5 -4.820 1.785 7.351 1.00 0.00 C ATOM 85 CG2 ILE A 5 -2.985 3.478 7.422 1.00 0.00 C ATOM 86 CD1 ILE A 5 -3.858 0.597 7.323 1.00 0.00 C ATOM 0 H ILE A 5 -6.517 3.107 5.100 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.353 4.589 7.441 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.856 2.656 5.631 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.048 2.058 8.381 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.763 1.514 6.877 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.251 2.679 7.522 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -2.533 4.324 6.904 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.315 3.793 8.412 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.309 -0.248 7.843 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.652 0.320 6.289 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -2.926 0.872 7.817 1.00 0.00 H new ATOM 98 N ALA A 6 -4.879 6.377 5.743 1.00 0.00 N ATOM 99 CA ALA A 6 -4.426 7.427 4.792 1.00 0.00 C ATOM 100 C ALA A 6 -2.938 7.719 4.999 1.00 0.00 C ATOM 101 O ALA A 6 -2.388 8.629 4.411 1.00 0.00 O ATOM 102 CB ALA A 6 -5.226 8.705 5.037 1.00 0.00 C ATOM 0 H ALA A 6 -5.306 6.726 6.601 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.583 7.076 3.772 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -4.898 9.478 4.342 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.287 8.505 4.883 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.065 9.044 6.060 1.00 0.00 H new ATOM 108 N LYS A 7 -2.285 6.962 5.830 1.00 0.00 N ATOM 109 CA LYS A 7 -0.837 7.207 6.074 1.00 0.00 C ATOM 110 C LYS A 7 -0.006 6.494 5.005 1.00 0.00 C ATOM 111 O LYS A 7 0.031 5.281 4.946 1.00 0.00 O ATOM 112 CB LYS A 7 -0.454 6.673 7.456 1.00 0.00 C ATOM 113 CG LYS A 7 0.132 7.809 8.295 1.00 0.00 C ATOM 114 CD LYS A 7 1.159 7.240 9.275 1.00 0.00 C ATOM 115 CE LYS A 7 0.566 7.221 10.685 1.00 0.00 C ATOM 116 NZ LYS A 7 1.358 6.295 11.543 1.00 0.00 N ATOM 0 H LYS A 7 -2.689 6.184 6.352 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.641 8.278 6.030 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.330 6.254 7.952 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.273 5.866 7.358 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.602 8.549 7.647 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.662 8.321 8.839 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.443 6.231 8.975 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.066 7.844 9.259 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.576 8.225 11.109 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.475 6.900 10.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.956 6.281 12.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.327 5.337 11.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.345 6.620 11.586 1.00 0.00 H new ATOM 130 N ASP A 8 0.669 7.238 4.166 1.00 0.00 N ATOM 131 CA ASP A 8 1.503 6.604 3.112 1.00 0.00 C ATOM 132 C ASP A 8 2.272 5.440 3.733 1.00 0.00 C ATOM 133 O ASP A 8 2.765 5.532 4.840 1.00 0.00 O ATOM 134 CB ASP A 8 2.487 7.631 2.549 1.00 0.00 C ATOM 135 CG ASP A 8 3.410 8.124 3.665 1.00 0.00 C ATOM 136 OD1 ASP A 8 2.935 8.268 4.780 1.00 0.00 O ATOM 137 OD2 ASP A 8 4.576 8.349 3.387 1.00 0.00 O ATOM 0 H ASP A 8 0.676 8.258 4.169 1.00 0.00 H new ATOM 0 HA ASP A 8 0.869 6.241 2.303 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.075 7.184 1.748 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.944 8.471 2.116 1.00 0.00 H new ATOM 142 N TYR A 9 2.359 4.343 3.045 1.00 0.00 N ATOM 143 CA TYR A 9 3.073 3.173 3.615 1.00 0.00 C ATOM 144 C TYR A 9 2.438 2.866 4.967 1.00 0.00 C ATOM 145 O TYR A 9 3.102 2.797 5.982 1.00 0.00 O ATOM 146 CB TYR A 9 4.547 3.522 3.798 1.00 0.00 C ATOM 147 CG TYR A 9 5.255 3.466 2.465 1.00 0.00 C ATOM 148 CD1 TYR A 9 5.091 4.504 1.540 1.00 0.00 C ATOM 149 CD2 TYR A 9 6.081 2.378 2.158 1.00 0.00 C ATOM 150 CE1 TYR A 9 5.752 4.454 0.307 1.00 0.00 C ATOM 151 CE2 TYR A 9 6.743 2.328 0.924 1.00 0.00 C ATOM 152 CZ TYR A 9 6.578 3.367 -0.001 1.00 0.00 C ATOM 153 OH TYR A 9 7.230 3.318 -1.217 1.00 0.00 O ATOM 0 H TYR A 9 1.967 4.204 2.113 1.00 0.00 H new ATOM 0 HA TYR A 9 3.000 2.309 2.955 1.00 0.00 H new ATOM 0 HB2 TYR A 9 4.643 4.518 4.230 1.00 0.00 H new ATOM 0 HB3 TYR A 9 5.011 2.826 4.496 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.454 5.343 1.778 1.00 0.00 H new ATOM 0 HD2 TYR A 9 6.208 1.578 2.872 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.625 5.254 -0.407 1.00 0.00 H new ATOM 0 HE2 TYR A 9 7.380 1.489 0.686 1.00 0.00 H new ATOM 0 HH TYR A 9 7.763 2.497 -1.270 1.00 0.00 H new ATOM 163 N GLY A 10 1.143 2.719 4.984 1.00 0.00 N ATOM 164 CA GLY A 10 0.433 2.457 6.276 1.00 0.00 C ATOM 165 C GLY A 10 0.255 0.954 6.516 1.00 0.00 C ATOM 166 O GLY A 10 -0.512 0.297 5.845 1.00 0.00 O ATOM 0 H GLY A 10 0.542 2.768 4.162 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.997 2.895 7.099 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.542 2.944 6.263 1.00 0.00 H new ATOM 170 N ARG A 11 0.945 0.413 7.490 1.00 0.00 N ATOM 171 CA ARG A 11 0.809 -1.043 7.793 1.00 0.00 C ATOM 172 C ARG A 11 -0.657 -1.458 7.658 1.00 0.00 C ATOM 173 O ARG A 11 -1.533 -0.884 8.271 1.00 0.00 O ATOM 174 CB ARG A 11 1.277 -1.311 9.224 1.00 0.00 C ATOM 175 CG ARG A 11 2.804 -1.405 9.254 1.00 0.00 C ATOM 176 CD ARG A 11 3.234 -2.377 10.354 1.00 0.00 C ATOM 177 NE ARG A 11 4.697 -2.231 10.601 1.00 0.00 N ATOM 178 CZ ARG A 11 5.242 -1.045 10.624 1.00 0.00 C ATOM 179 NH1 ARG A 11 5.687 -0.510 9.520 1.00 0.00 N ATOM 180 NH2 ARG A 11 5.338 -0.392 11.751 1.00 0.00 N ATOM 0 H ARG A 11 1.597 0.919 8.089 1.00 0.00 H new ATOM 0 HA ARG A 11 1.418 -1.616 7.094 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.938 -0.512 9.884 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.838 -2.238 9.594 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.177 -1.745 8.288 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.236 -0.421 9.434 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.678 -2.176 11.270 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.004 -3.401 10.060 1.00 0.00 H new ATOM 0 HE ARG A 11 5.273 -3.059 10.752 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.609 -1.019 8.639 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.113 0.417 9.538 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.987 -0.809 12.613 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.764 0.535 11.769 1.00 0.00 H new ATOM 194 N CYS A 12 -0.933 -2.442 6.847 1.00 0.00 N ATOM 195 CA CYS A 12 -2.349 -2.872 6.666 1.00 0.00 C ATOM 196 C CYS A 12 -2.423 -4.377 6.399 1.00 0.00 C ATOM 197 O CYS A 12 -1.423 -5.064 6.338 1.00 0.00 O ATOM 198 CB CYS A 12 -2.947 -2.128 5.472 1.00 0.00 C ATOM 199 SG CYS A 12 -1.712 -2.021 4.152 1.00 0.00 S ATOM 0 H CYS A 12 -0.245 -2.964 6.305 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.905 -2.645 7.575 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.835 -2.648 5.113 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.262 -1.129 5.772 1.00 0.00 H new ATOM 204 N LYS A 13 -3.615 -4.883 6.229 1.00 0.00 N ATOM 205 CA LYS A 13 -3.791 -6.335 5.950 1.00 0.00 C ATOM 206 C LYS A 13 -4.580 -6.485 4.647 1.00 0.00 C ATOM 207 O LYS A 13 -5.308 -5.596 4.249 1.00 0.00 O ATOM 208 CB LYS A 13 -4.562 -6.984 7.102 1.00 0.00 C ATOM 209 CG LYS A 13 -4.428 -8.506 7.023 1.00 0.00 C ATOM 210 CD LYS A 13 -5.043 -9.138 8.272 1.00 0.00 C ATOM 211 CE LYS A 13 -4.031 -9.099 9.419 1.00 0.00 C ATOM 212 NZ LYS A 13 -4.724 -9.403 10.703 1.00 0.00 N ATOM 0 H LYS A 13 -4.481 -4.346 6.272 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.821 -6.823 5.854 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.178 -6.625 8.057 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.613 -6.699 7.054 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.928 -8.880 6.130 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.378 -8.785 6.941 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.949 -8.602 8.555 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.334 -10.168 8.065 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.236 -9.824 9.242 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.561 -8.117 9.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.037 -9.377 11.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.467 -8.696 10.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.152 -10.349 10.651 1.00 0.00 H new ATOM 226 N TRP A 14 -4.440 -7.592 3.968 1.00 0.00 N ATOM 227 CA TRP A 14 -5.183 -7.768 2.686 1.00 0.00 C ATOM 228 C TRP A 14 -6.653 -8.034 2.977 1.00 0.00 C ATOM 229 O TRP A 14 -7.505 -7.912 2.119 1.00 0.00 O ATOM 230 CB TRP A 14 -4.600 -8.948 1.912 1.00 0.00 C ATOM 231 CG TRP A 14 -3.124 -8.776 1.769 1.00 0.00 C ATOM 232 CD1 TRP A 14 -2.408 -7.721 2.227 1.00 0.00 C ATOM 233 CD2 TRP A 14 -2.169 -9.666 1.133 1.00 0.00 C ATOM 234 NE1 TRP A 14 -1.087 -7.913 1.908 1.00 0.00 N ATOM 235 CE2 TRP A 14 -0.888 -9.088 1.238 1.00 0.00 C ATOM 236 CE3 TRP A 14 -2.286 -10.902 0.481 1.00 0.00 C ATOM 237 CZ2 TRP A 14 0.238 -9.699 0.722 1.00 0.00 C ATOM 238 CZ3 TRP A 14 -1.146 -11.534 -0.048 1.00 0.00 C ATOM 239 CH2 TRP A 14 0.117 -10.932 0.074 1.00 0.00 C ATOM 0 H TRP A 14 -3.848 -8.376 4.242 1.00 0.00 H new ATOM 0 HA TRP A 14 -5.089 -6.860 2.091 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -4.818 -9.880 2.433 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.065 -9.016 0.928 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.810 -6.870 2.756 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -0.342 -7.257 2.143 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -3.254 -11.370 0.385 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 1.205 -9.228 0.818 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -1.242 -12.486 -0.550 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.991 -11.420 -0.331 1.00 0.00 H new ATOM 250 N GLY A 15 -6.948 -8.399 4.180 1.00 0.00 N ATOM 251 CA GLY A 15 -8.364 -8.687 4.554 1.00 0.00 C ATOM 252 C GLY A 15 -8.805 -7.758 5.687 1.00 0.00 C ATOM 253 O GLY A 15 -9.937 -7.798 6.126 1.00 0.00 O ATOM 0 H GLY A 15 -6.270 -8.514 4.934 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.012 -8.551 3.688 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.462 -9.727 4.866 1.00 0.00 H new ATOM 257 N GLY A 16 -7.925 -6.924 6.169 1.00 0.00 N ATOM 258 CA GLY A 16 -8.309 -6.002 7.276 1.00 0.00 C ATOM 259 C GLY A 16 -8.531 -4.592 6.725 1.00 0.00 C ATOM 260 O GLY A 16 -9.361 -4.373 5.864 1.00 0.00 O ATOM 0 H GLY A 16 -6.961 -6.841 5.846 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.217 -6.360 7.761 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -7.528 -5.986 8.036 1.00 0.00 H new ATOM 264 N THR A 17 -7.795 -3.635 7.217 1.00 0.00 N ATOM 265 CA THR A 17 -7.957 -2.236 6.730 1.00 0.00 C ATOM 266 C THR A 17 -7.007 -1.992 5.552 1.00 0.00 C ATOM 267 O THR A 17 -5.808 -2.124 5.697 1.00 0.00 O ATOM 268 CB THR A 17 -7.612 -1.269 7.859 1.00 0.00 C ATOM 269 OG1 THR A 17 -7.642 -1.960 9.101 1.00 0.00 O ATOM 270 CG2 THR A 17 -8.621 -0.122 7.883 1.00 0.00 C ATOM 0 H THR A 17 -7.085 -3.762 7.938 1.00 0.00 H new ATOM 0 HA THR A 17 -8.987 -2.079 6.408 1.00 0.00 H new ATOM 0 HB THR A 17 -6.614 -0.863 7.695 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.419 -1.340 9.826 1.00 0.00 H new ATOM 0 HG21 THR A 17 -8.371 0.566 8.691 1.00 0.00 H new ATOM 0 HG22 THR A 17 -8.591 0.409 6.932 1.00 0.00 H new ATOM 0 HG23 THR A 17 -9.622 -0.522 8.044 1.00 0.00 H new ATOM 278 N PRO A 18 -7.563 -1.640 4.419 1.00 0.00 N ATOM 279 CA PRO A 18 -6.770 -1.372 3.209 1.00 0.00 C ATOM 280 C PRO A 18 -6.101 0.005 3.322 1.00 0.00 C ATOM 281 O PRO A 18 -5.180 0.184 4.095 1.00 0.00 O ATOM 282 CB PRO A 18 -7.807 -1.434 2.080 1.00 0.00 C ATOM 283 CG PRO A 18 -9.179 -1.158 2.736 1.00 0.00 C ATOM 284 CD PRO A 18 -9.020 -1.477 4.236 1.00 0.00 C ATOM 0 HA PRO A 18 -5.956 -2.077 3.042 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.588 -0.694 1.310 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.797 -2.411 1.596 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.477 -0.120 2.590 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -9.955 -1.778 2.288 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -9.412 -0.672 4.858 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.560 -2.384 4.510 1.00 0.00 H new ATOM 292 N CYS A 19 -6.548 0.981 2.582 1.00 0.00 N ATOM 293 CA CYS A 19 -5.935 2.318 2.666 1.00 0.00 C ATOM 294 C CYS A 19 -7.039 3.358 2.483 1.00 0.00 C ATOM 295 O CYS A 19 -8.125 3.062 2.025 1.00 0.00 O ATOM 296 CB CYS A 19 -4.886 2.498 1.560 1.00 0.00 C ATOM 297 SG CYS A 19 -4.292 0.891 0.957 1.00 0.00 S ATOM 0 H CYS A 19 -7.319 0.900 1.919 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.445 2.436 3.632 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.317 3.064 0.734 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.047 3.080 1.941 1.00 0.00 H new ATOM 302 N CYS A 20 -6.757 4.569 2.829 1.00 0.00 N ATOM 303 CA CYS A 20 -7.757 5.660 2.683 1.00 0.00 C ATOM 304 C CYS A 20 -7.598 6.280 1.309 1.00 0.00 C ATOM 305 O CYS A 20 -8.389 6.072 0.409 1.00 0.00 O ATOM 306 CB CYS A 20 -7.478 6.756 3.712 1.00 0.00 C ATOM 307 SG CYS A 20 -7.841 6.168 5.385 1.00 0.00 S ATOM 0 H CYS A 20 -5.860 4.862 3.215 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.758 5.251 2.824 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.435 7.065 3.648 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.085 7.634 3.490 1.00 0.00 H new ATOM 312 N ARG A 21 -6.574 7.066 1.166 1.00 0.00 N ATOM 313 CA ARG A 21 -6.317 7.755 -0.116 1.00 0.00 C ATOM 314 C ARG A 21 -6.638 6.837 -1.297 1.00 0.00 C ATOM 315 O ARG A 21 -7.078 7.282 -2.338 1.00 0.00 O ATOM 316 CB ARG A 21 -4.849 8.178 -0.187 1.00 0.00 C ATOM 317 CG ARG A 21 -4.763 9.663 -0.546 1.00 0.00 C ATOM 318 CD ARG A 21 -4.075 9.825 -1.903 1.00 0.00 C ATOM 319 NE ARG A 21 -3.610 11.231 -2.058 1.00 0.00 N ATOM 320 CZ ARG A 21 -4.273 12.059 -2.818 1.00 0.00 C ATOM 321 NH1 ARG A 21 -5.578 12.067 -2.791 1.00 0.00 N ATOM 322 NH2 ARG A 21 -3.631 12.878 -3.603 1.00 0.00 N ATOM 0 H ARG A 21 -5.893 7.262 1.900 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.959 8.634 -0.171 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.360 7.995 0.770 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.323 7.582 -0.933 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.762 10.098 -0.579 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.207 10.201 0.221 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.230 9.141 -1.978 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.766 9.568 -2.706 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.772 11.547 -1.570 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -6.079 11.426 -2.176 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.096 12.714 -3.385 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.611 12.871 -3.623 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.148 13.526 -4.197 1.00 0.00 H new ATOM 336 N GLY A 22 -6.414 5.563 -1.150 1.00 0.00 N ATOM 337 CA GLY A 22 -6.698 4.622 -2.270 1.00 0.00 C ATOM 338 C GLY A 22 -5.426 3.843 -2.612 1.00 0.00 C ATOM 339 O GLY A 22 -5.216 3.435 -3.737 1.00 0.00 O ATOM 0 H GLY A 22 -6.046 5.131 -0.302 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.495 3.934 -1.988 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.047 5.173 -3.143 1.00 0.00 H new ATOM 343 N ARG A 23 -4.574 3.636 -1.645 1.00 0.00 N ATOM 344 CA ARG A 23 -3.311 2.888 -1.899 1.00 0.00 C ATOM 345 C ARG A 23 -3.609 1.386 -1.934 1.00 0.00 C ATOM 346 O ARG A 23 -4.741 0.963 -1.800 1.00 0.00 O ATOM 347 CB ARG A 23 -2.326 3.177 -0.765 1.00 0.00 C ATOM 348 CG ARG A 23 -1.800 4.609 -0.894 1.00 0.00 C ATOM 349 CD ARG A 23 -0.761 4.873 0.198 1.00 0.00 C ATOM 350 NE ARG A 23 -0.679 6.338 0.465 1.00 0.00 N ATOM 351 CZ ARG A 23 -1.673 6.953 1.048 1.00 0.00 C ATOM 352 NH1 ARG A 23 -2.688 6.272 1.506 1.00 0.00 N ATOM 353 NH2 ARG A 23 -1.649 8.252 1.175 1.00 0.00 N ATOM 0 H ARG A 23 -4.700 3.955 -0.684 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.884 3.199 -2.852 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.817 3.045 0.199 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.497 2.470 -0.801 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.354 4.757 -1.878 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.623 5.319 -0.807 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.033 4.341 1.110 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.213 4.494 -0.113 1.00 0.00 H new ATOM 0 HE ARG A 23 0.154 6.860 0.192 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.706 5.257 1.409 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.463 6.755 1.961 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.855 8.785 0.819 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.424 8.734 1.630 1.00 0.00 H new ATOM 367 N GLY A 24 -2.599 0.580 -2.102 1.00 0.00 N ATOM 368 CA GLY A 24 -2.809 -0.893 -2.134 1.00 0.00 C ATOM 369 C GLY A 24 -1.869 -1.544 -1.125 1.00 0.00 C ATOM 370 O GLY A 24 -0.669 -1.364 -1.170 1.00 0.00 O ATOM 0 H GLY A 24 -1.631 0.880 -2.219 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.845 -1.132 -1.894 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.616 -1.280 -3.134 1.00 0.00 H new ATOM 374 N CYS A 25 -2.411 -2.286 -0.209 1.00 0.00 N ATOM 375 CA CYS A 25 -1.559 -2.940 0.820 1.00 0.00 C ATOM 376 C CYS A 25 -0.545 -3.865 0.151 1.00 0.00 C ATOM 377 O CYS A 25 -0.801 -5.029 -0.083 1.00 0.00 O ATOM 378 CB CYS A 25 -2.441 -3.739 1.768 1.00 0.00 C ATOM 379 SG CYS A 25 -1.630 -3.887 3.380 1.00 0.00 S ATOM 0 H CYS A 25 -3.411 -2.470 -0.126 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.019 -2.176 1.380 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.408 -3.248 1.881 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.632 -4.729 1.354 1.00 0.00 H new ATOM 384 N ILE A 26 0.611 -3.348 -0.151 1.00 0.00 N ATOM 385 CA ILE A 26 1.662 -4.177 -0.798 1.00 0.00 C ATOM 386 C ILE A 26 2.582 -4.741 0.292 1.00 0.00 C ATOM 387 O ILE A 26 2.973 -4.044 1.208 1.00 0.00 O ATOM 388 CB ILE A 26 2.443 -3.299 -1.799 1.00 0.00 C ATOM 389 CG1 ILE A 26 2.049 -3.698 -3.223 1.00 0.00 C ATOM 390 CG2 ILE A 26 3.958 -3.472 -1.629 1.00 0.00 C ATOM 391 CD1 ILE A 26 0.568 -3.387 -3.450 1.00 0.00 C ATOM 0 H ILE A 26 0.875 -2.378 0.024 1.00 0.00 H new ATOM 0 HA ILE A 26 1.223 -5.011 -1.345 1.00 0.00 H new ATOM 0 HB ILE A 26 2.195 -2.255 -1.609 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.660 -3.157 -3.946 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.236 -4.760 -3.379 1.00 0.00 H new ATOM 0 HG21 ILE A 26 4.479 -2.840 -2.348 1.00 0.00 H new ATOM 0 HG22 ILE A 26 4.246 -3.184 -0.618 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.227 -4.514 -1.800 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.288 -3.671 -4.464 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.035 -3.948 -2.736 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.395 -2.320 -3.311 1.00 0.00 H new ATOM 403 N CYS A 27 2.923 -5.996 0.204 1.00 0.00 N ATOM 404 CA CYS A 27 3.807 -6.601 1.238 1.00 0.00 C ATOM 405 C CYS A 27 5.134 -7.023 0.603 1.00 0.00 C ATOM 406 O CYS A 27 5.423 -6.700 -0.532 1.00 0.00 O ATOM 407 CB CYS A 27 3.117 -7.828 1.834 1.00 0.00 C ATOM 408 SG CYS A 27 3.380 -7.863 3.624 1.00 0.00 S ATOM 0 H CYS A 27 2.628 -6.629 -0.539 1.00 0.00 H new ATOM 0 HA CYS A 27 4.001 -5.869 2.022 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.050 -7.801 1.614 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.513 -8.737 1.380 1.00 0.00 H new ATOM 413 N SER A 28 5.942 -7.743 1.333 1.00 0.00 N ATOM 414 CA SER A 28 7.254 -8.187 0.782 1.00 0.00 C ATOM 415 C SER A 28 7.137 -9.620 0.263 1.00 0.00 C ATOM 416 O SER A 28 8.024 -10.430 0.437 1.00 0.00 O ATOM 417 CB SER A 28 8.299 -8.149 1.883 1.00 0.00 C ATOM 418 OG SER A 28 8.420 -6.822 2.377 1.00 0.00 O ATOM 0 H SER A 28 5.750 -8.043 2.289 1.00 0.00 H new ATOM 0 HA SER A 28 7.544 -7.524 -0.033 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.016 -8.824 2.690 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.259 -8.495 1.500 1.00 0.00 H new ATOM 0 HG SER A 28 9.197 -6.764 2.971 1.00 0.00 H new ATOM 424 N ILE A 29 6.052 -9.927 -0.377 1.00 0.00 N ATOM 425 CA ILE A 29 5.848 -11.286 -0.925 1.00 0.00 C ATOM 426 C ILE A 29 6.310 -12.339 0.085 1.00 0.00 C ATOM 427 O ILE A 29 6.697 -13.434 -0.273 1.00 0.00 O ATOM 428 CB ILE A 29 6.609 -11.403 -2.249 1.00 0.00 C ATOM 429 CG1 ILE A 29 8.072 -11.818 -2.019 1.00 0.00 C ATOM 430 CG2 ILE A 29 6.584 -10.055 -2.971 1.00 0.00 C ATOM 431 CD1 ILE A 29 8.349 -13.131 -2.752 1.00 0.00 C ATOM 0 H ILE A 29 5.283 -9.279 -0.546 1.00 0.00 H new ATOM 0 HA ILE A 29 4.789 -11.460 -1.113 1.00 0.00 H new ATOM 0 HB ILE A 29 6.121 -12.169 -2.852 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.744 -11.039 -2.380 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.265 -11.936 -0.953 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.125 -10.137 -3.914 1.00 0.00 H new ATOM 0 HG22 ILE A 29 5.551 -9.768 -3.169 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.057 -9.298 -2.345 1.00 0.00 H new ATOM 0 HD11 ILE A 29 9.386 -13.426 -2.590 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.686 -13.908 -2.370 1.00 0.00 H new ATOM 0 HD13 ILE A 29 8.173 -12.996 -3.819 1.00 0.00 H new ATOM 443 N MET A 30 6.259 -12.016 1.346 1.00 0.00 N ATOM 444 CA MET A 30 6.681 -12.993 2.387 1.00 0.00 C ATOM 445 C MET A 30 5.755 -12.864 3.599 1.00 0.00 C ATOM 446 O MET A 30 6.017 -13.407 4.654 1.00 0.00 O ATOM 447 CB MET A 30 8.123 -12.709 2.805 1.00 0.00 C ATOM 448 CG MET A 30 8.937 -14.002 2.734 1.00 0.00 C ATOM 449 SD MET A 30 9.961 -13.992 1.242 1.00 0.00 S ATOM 450 CE MET A 30 9.852 -15.762 0.878 1.00 0.00 C ATOM 0 H MET A 30 5.942 -11.114 1.702 1.00 0.00 H new ATOM 0 HA MET A 30 6.621 -14.005 1.987 1.00 0.00 H new ATOM 0 HB2 MET A 30 8.561 -11.954 2.151 1.00 0.00 H new ATOM 0 HB3 MET A 30 8.147 -12.306 3.818 1.00 0.00 H new ATOM 0 HG2 MET A 30 9.566 -14.097 3.619 1.00 0.00 H new ATOM 0 HG3 MET A 30 8.270 -14.864 2.724 1.00 0.00 H new ATOM 0 HE1 MET A 30 10.424 -15.984 -0.023 1.00 0.00 H new ATOM 0 HE2 MET A 30 10.257 -16.331 1.715 1.00 0.00 H new ATOM 0 HE3 MET A 30 8.809 -16.038 0.723 1.00 0.00 H new ATOM 460 N GLY A 31 4.672 -12.148 3.453 1.00 0.00 N ATOM 461 CA GLY A 31 3.727 -11.985 4.593 1.00 0.00 C ATOM 462 C GLY A 31 4.321 -11.021 5.620 1.00 0.00 C ATOM 463 O GLY A 31 3.922 -10.999 6.768 1.00 0.00 O ATOM 0 H GLY A 31 4.402 -11.670 2.594 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.771 -11.605 4.234 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.532 -12.952 5.057 1.00 0.00 H new ATOM 467 N THR A 32 5.274 -10.224 5.222 1.00 0.00 N ATOM 468 CA THR A 32 5.890 -9.266 6.181 1.00 0.00 C ATOM 469 C THR A 32 6.069 -7.907 5.504 1.00 0.00 C ATOM 470 O THR A 32 6.136 -7.809 4.294 1.00 0.00 O ATOM 471 CB THR A 32 7.254 -9.797 6.627 1.00 0.00 C ATOM 472 OG1 THR A 32 7.556 -10.984 5.908 1.00 0.00 O ATOM 473 CG2 THR A 32 7.219 -10.097 8.126 1.00 0.00 C ATOM 0 H THR A 32 5.652 -10.195 4.275 1.00 0.00 H new ATOM 0 HA THR A 32 5.241 -9.155 7.049 1.00 0.00 H new ATOM 0 HB THR A 32 8.021 -9.048 6.427 1.00 0.00 H new ATOM 0 HG1 THR A 32 8.430 -11.325 6.191 1.00 0.00 H new ATOM 0 HG21 THR A 32 8.190 -10.475 8.444 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.988 -9.184 8.675 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.454 -10.846 8.329 1.00 0.00 H new ATOM 481 N ASN A 33 6.148 -6.856 6.273 1.00 0.00 N ATOM 482 CA ASN A 33 6.322 -5.506 5.670 1.00 0.00 C ATOM 483 C ASN A 33 5.045 -5.125 4.918 1.00 0.00 C ATOM 484 O ASN A 33 5.086 -4.450 3.908 1.00 0.00 O ATOM 485 CB ASN A 33 7.504 -5.535 4.699 1.00 0.00 C ATOM 486 CG ASN A 33 8.395 -4.316 4.938 1.00 0.00 C ATOM 487 OD1 ASN A 33 9.566 -4.453 5.231 1.00 0.00 O ATOM 488 ND2 ASN A 33 7.887 -3.119 4.827 1.00 0.00 N ATOM 0 H ASN A 33 6.100 -6.874 7.292 1.00 0.00 H new ATOM 0 HA ASN A 33 6.516 -4.772 6.452 1.00 0.00 H new ATOM 0 HB2 ASN A 33 8.079 -6.451 4.837 1.00 0.00 H new ATOM 0 HB3 ASN A 33 7.143 -5.538 3.671 1.00 0.00 H new ATOM 0 HD21 ASN A 33 8.473 -2.299 4.986 1.00 0.00 H new ATOM 0 HD22 ASN A 33 6.904 -3.003 4.581 1.00 0.00 H new ATOM 495 N CYS A 34 3.914 -5.553 5.405 1.00 0.00 N ATOM 496 CA CYS A 34 2.631 -5.219 4.725 1.00 0.00 C ATOM 497 C CYS A 34 2.279 -3.756 4.993 1.00 0.00 C ATOM 498 O CYS A 34 2.071 -3.356 6.122 1.00 0.00 O ATOM 499 CB CYS A 34 1.518 -6.115 5.270 1.00 0.00 C ATOM 500 SG CYS A 34 1.519 -7.702 4.395 1.00 0.00 S ATOM 0 H CYS A 34 3.822 -6.121 6.247 1.00 0.00 H new ATOM 0 HA CYS A 34 2.736 -5.379 3.652 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.661 -6.279 6.338 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.552 -5.624 5.150 1.00 0.00 H new ATOM 505 N GLU A 35 2.204 -2.954 3.968 1.00 0.00 N ATOM 506 CA GLU A 35 1.860 -1.526 4.167 1.00 0.00 C ATOM 507 C GLU A 35 1.170 -0.986 2.913 1.00 0.00 C ATOM 508 O GLU A 35 1.407 -1.447 1.814 1.00 0.00 O ATOM 509 CB GLU A 35 3.133 -0.722 4.450 1.00 0.00 C ATOM 510 CG GLU A 35 3.917 -1.383 5.587 1.00 0.00 C ATOM 511 CD GLU A 35 4.983 -0.416 6.106 1.00 0.00 C ATOM 512 OE1 GLU A 35 6.027 -0.325 5.482 1.00 0.00 O ATOM 513 OE2 GLU A 35 4.737 0.214 7.121 1.00 0.00 O ATOM 0 H GLU A 35 2.367 -3.230 3.000 1.00 0.00 H new ATOM 0 HA GLU A 35 1.184 -1.431 5.017 1.00 0.00 H new ATOM 0 HB2 GLU A 35 3.749 -0.670 3.552 1.00 0.00 H new ATOM 0 HB3 GLU A 35 2.876 0.302 4.720 1.00 0.00 H new ATOM 0 HG2 GLU A 35 3.240 -1.662 6.395 1.00 0.00 H new ATOM 0 HG3 GLU A 35 4.386 -2.301 5.233 1.00 0.00 H new ATOM 520 N CYS A 36 0.318 -0.011 3.070 1.00 0.00 N ATOM 521 CA CYS A 36 -0.391 0.562 1.894 1.00 0.00 C ATOM 522 C CYS A 36 0.542 1.518 1.163 1.00 0.00 C ATOM 523 O CYS A 36 0.984 2.509 1.717 1.00 0.00 O ATOM 524 CB CYS A 36 -1.633 1.331 2.358 1.00 0.00 C ATOM 525 SG CYS A 36 -3.055 0.214 2.405 1.00 0.00 S ATOM 0 H CYS A 36 0.082 0.415 3.966 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.694 -0.246 1.228 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.461 1.758 3.346 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.833 2.162 1.681 1.00 0.00 H new ATOM 530 N LYS A 37 0.839 1.225 -0.074 1.00 0.00 N ATOM 531 CA LYS A 37 1.738 2.103 -0.871 1.00 0.00 C ATOM 532 C LYS A 37 0.938 2.719 -2.020 1.00 0.00 C ATOM 533 O LYS A 37 -0.118 2.235 -2.364 1.00 0.00 O ATOM 534 CB LYS A 37 2.879 1.266 -1.441 1.00 0.00 C ATOM 535 CG LYS A 37 4.068 1.291 -0.480 1.00 0.00 C ATOM 536 CD LYS A 37 5.110 0.268 -0.933 1.00 0.00 C ATOM 537 CE LYS A 37 5.601 0.627 -2.338 1.00 0.00 C ATOM 538 NZ LYS A 37 4.891 -0.213 -3.345 1.00 0.00 N ATOM 0 H LYS A 37 0.492 0.404 -0.571 1.00 0.00 H new ATOM 0 HA LYS A 37 2.145 2.892 -0.239 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.547 0.240 -1.597 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.178 1.656 -2.414 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.508 2.288 -0.455 1.00 0.00 H new ATOM 0 HG3 LYS A 37 3.736 1.064 0.533 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.948 0.254 -0.236 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.677 -0.732 -0.932 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.421 1.683 -2.538 1.00 0.00 H new ATOM 0 HE3 LYS A 37 6.677 0.468 -2.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 5.523 -0.972 -3.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 4.042 -0.631 -2.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 4.612 0.377 -4.155 1.00 0.00 H new ATOM 552 N PRO A 38 1.464 3.769 -2.587 1.00 0.00 N ATOM 553 CA PRO A 38 0.806 4.466 -3.701 1.00 0.00 C ATOM 554 C PRO A 38 0.963 3.671 -5.003 1.00 0.00 C ATOM 555 O PRO A 38 1.799 2.796 -5.112 1.00 0.00 O ATOM 556 CB PRO A 38 1.546 5.805 -3.774 1.00 0.00 C ATOM 557 CG PRO A 38 2.917 5.580 -3.094 1.00 0.00 C ATOM 558 CD PRO A 38 2.752 4.355 -2.177 1.00 0.00 C ATOM 0 HA PRO A 38 -0.267 4.589 -3.557 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.673 6.124 -4.809 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.984 6.588 -3.266 1.00 0.00 H new ATOM 0 HG2 PRO A 38 3.695 5.407 -3.837 1.00 0.00 H new ATOM 0 HG3 PRO A 38 3.214 6.458 -2.520 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.571 3.647 -2.306 1.00 0.00 H new ATOM 0 HD3 PRO A 38 2.742 4.643 -1.126 1.00 0.00 H new