USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 324 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 10 GLN : amide:sc= -0.0205 X(o=-0.02,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 59:sc= 0.0344 USER MOD Single : A 25 HIS : no HD1:sc= -6.12! C(o=-6.1!,f=-6.9!) USER MOD Single : A 27 THR OG1 : rot 170:sc= -0.763! USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.979! C(o=-0.98!,f=-1.2!) USER MOD Single : A 33 ASN : amide:sc= -1.73 K(o=-1.7,f=-2.6!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -1.11 K(o=-1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.149 -2.935 6.816 1.00 0.00 N ATOM 130 CA GLN A 10 4.922 -3.491 5.493 1.00 0.00 C ATOM 131 C GLN A 10 4.815 -2.370 4.457 1.00 0.00 C ATOM 132 O GLN A 10 5.163 -2.560 3.293 1.00 0.00 O ATOM 133 CB GLN A 10 3.673 -4.374 5.476 1.00 0.00 C ATOM 134 CG GLN A 10 3.875 -5.594 4.576 1.00 0.00 C ATOM 135 CD GLN A 10 4.146 -6.850 5.406 1.00 0.00 C ATOM 136 OE1 GLN A 10 5.238 -7.393 5.420 1.00 0.00 O ATOM 137 NE2 GLN A 10 3.093 -7.280 6.096 1.00 0.00 N ATOM 0 HA GLN A 10 5.774 -4.119 5.233 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.440 -4.700 6.490 1.00 0.00 H new ATOM 0 HB3 GLN A 10 2.819 -3.795 5.124 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.989 -5.746 3.959 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.709 -5.415 3.897 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.207 -6.778 6.040 1.00 0.00 H new ATOM 0 HE22 GLN A 10 3.172 -8.111 6.682 1.00 0.00 H new ATOM 146 N CYS A 11 4.332 -1.226 4.919 1.00 0.00 N ATOM 147 CA CYS A 11 4.175 -0.074 4.047 1.00 0.00 C ATOM 148 C CYS A 11 5.128 1.023 4.524 1.00 0.00 C ATOM 149 O CYS A 11 4.731 2.180 4.659 1.00 0.00 O ATOM 150 CB CYS A 11 2.724 0.409 4.004 1.00 0.00 C ATOM 151 SG CYS A 11 1.476 -0.874 4.385 1.00 0.00 S ATOM 0 H CYS A 11 4.044 -1.072 5.885 1.00 0.00 H new ATOM 0 HA CYS A 11 4.427 -0.352 3.024 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.608 1.230 4.712 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.519 0.812 3.012 1.00 0.00 H new ATOM 156 N ALA A 12 6.368 0.622 4.765 1.00 0.00 N ATOM 157 CA ALA A 12 7.381 1.557 5.224 1.00 0.00 C ATOM 158 C ALA A 12 8.431 1.743 4.127 1.00 0.00 C ATOM 159 O ALA A 12 9.630 1.728 4.402 1.00 0.00 O ATOM 160 CB ALA A 12 7.988 1.050 6.534 1.00 0.00 C ATOM 0 H ALA A 12 6.694 -0.338 4.651 1.00 0.00 H new ATOM 0 HA ALA A 12 6.940 2.533 5.426 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.748 1.751 6.878 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.206 0.964 7.288 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.443 0.073 6.370 1.00 0.00 H new ATOM 166 N VAL A 13 7.943 1.913 2.908 1.00 0.00 N ATOM 167 CA VAL A 13 8.825 2.102 1.768 1.00 0.00 C ATOM 168 C VAL A 13 9.259 3.568 1.702 1.00 0.00 C ATOM 169 O VAL A 13 8.504 4.460 2.084 1.00 0.00 O ATOM 170 CB VAL A 13 8.136 1.623 0.489 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.139 0.961 -0.459 1.00 0.00 C ATOM 172 CG2 VAL A 13 6.978 0.677 0.810 1.00 0.00 C ATOM 0 H VAL A 13 6.948 1.924 2.684 1.00 0.00 H new ATOM 0 HA VAL A 13 9.728 1.501 1.879 1.00 0.00 H new ATOM 0 HB VAL A 13 7.724 2.496 -0.016 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.624 0.629 -1.360 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.914 1.679 -0.727 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.595 0.103 0.035 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.506 0.352 -0.117 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.356 -0.192 1.349 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.245 1.196 1.428 1.00 0.00 H new ATOM 182 N PRO A 14 10.506 3.776 1.200 1.00 0.00 N ATOM 183 CA PRO A 14 11.049 5.118 1.078 1.00 0.00 C ATOM 184 C PRO A 14 10.414 5.862 -0.098 1.00 0.00 C ATOM 185 O PRO A 14 10.790 6.994 -0.397 1.00 0.00 O ATOM 186 CB PRO A 14 12.548 4.923 0.918 1.00 0.00 C ATOM 187 CG PRO A 14 12.736 3.476 0.491 1.00 0.00 C ATOM 188 CD PRO A 14 11.428 2.743 0.737 1.00 0.00 C ATOM 0 HA PRO A 14 10.832 5.740 1.947 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.953 5.606 0.172 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.070 5.125 1.853 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.012 3.422 -0.562 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.545 3.013 1.056 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.064 2.266 -0.173 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.549 1.957 1.482 1.00 0.00 H new ATOM 196 N ALA A 15 9.462 5.195 -0.734 1.00 0.00 N ATOM 197 CA ALA A 15 8.771 5.779 -1.871 1.00 0.00 C ATOM 198 C ALA A 15 9.560 5.483 -3.149 1.00 0.00 C ATOM 199 O ALA A 15 9.021 5.575 -4.251 1.00 0.00 O ATOM 200 CB ALA A 15 8.581 7.279 -1.638 1.00 0.00 C ATOM 0 H ALA A 15 9.153 4.256 -0.483 1.00 0.00 H new ATOM 0 HA ALA A 15 7.780 5.339 -1.985 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.063 7.717 -2.491 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.990 7.435 -0.735 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.554 7.755 -1.521 1.00 0.00 H new ATOM 206 N LYS A 16 10.824 5.133 -2.958 1.00 0.00 N ATOM 207 CA LYS A 16 11.692 4.823 -4.081 1.00 0.00 C ATOM 208 C LYS A 16 11.678 3.314 -4.330 1.00 0.00 C ATOM 209 O LYS A 16 12.491 2.800 -5.096 1.00 0.00 O ATOM 210 CB LYS A 16 13.092 5.395 -3.850 1.00 0.00 C ATOM 211 CG LYS A 16 13.722 4.808 -2.585 1.00 0.00 C ATOM 212 CD LYS A 16 13.962 3.305 -2.739 1.00 0.00 C ATOM 213 CE LYS A 16 15.106 2.837 -1.837 1.00 0.00 C ATOM 214 NZ LYS A 16 16.050 1.988 -2.597 1.00 0.00 N ATOM 0 H LYS A 16 11.267 5.057 -2.042 1.00 0.00 H new ATOM 0 HA LYS A 16 11.324 5.300 -4.989 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.724 5.177 -4.711 1.00 0.00 H new ATOM 0 HB3 LYS A 16 13.036 6.480 -3.763 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.666 5.311 -2.377 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.069 4.990 -1.731 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.051 2.760 -2.490 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.196 3.075 -3.778 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.632 3.700 -1.429 1.00 0.00 H new ATOM 0 HE3 LYS A 16 14.705 2.278 -0.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.820 1.679 -1.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.548 1.155 -2.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.446 2.533 -3.390 1.00 0.00 H new ATOM 228 N ASP A 17 10.744 2.646 -3.667 1.00 0.00 N ATOM 229 CA ASP A 17 10.614 1.206 -3.807 1.00 0.00 C ATOM 230 C ASP A 17 9.136 0.846 -3.979 1.00 0.00 C ATOM 231 O ASP A 17 8.752 -0.311 -3.817 1.00 0.00 O ATOM 232 CB ASP A 17 11.134 0.482 -2.564 1.00 0.00 C ATOM 233 CG ASP A 17 12.364 -0.398 -2.795 1.00 0.00 C ATOM 234 OD1 ASP A 17 12.584 -0.768 -3.969 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.055 -0.682 -1.793 1.00 0.00 O ATOM 0 H ASP A 17 10.071 3.076 -3.032 1.00 0.00 H new ATOM 0 HA ASP A 17 11.198 0.898 -4.675 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.375 1.225 -1.804 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.333 -0.138 -2.161 1.00 0.00 H new ATOM 240 N ARG A 18 8.348 1.860 -4.306 1.00 0.00 N ATOM 241 CA ARG A 18 6.921 1.666 -4.502 1.00 0.00 C ATOM 242 C ARG A 18 6.657 1.002 -5.855 1.00 0.00 C ATOM 243 O ARG A 18 6.828 1.627 -6.901 1.00 0.00 O ATOM 244 CB ARG A 18 6.170 2.997 -4.439 1.00 0.00 C ATOM 245 CG ARG A 18 6.682 3.861 -3.284 1.00 0.00 C ATOM 246 CD ARG A 18 6.383 3.205 -1.935 1.00 0.00 C ATOM 247 NE ARG A 18 6.393 4.225 -0.863 1.00 0.00 N ATOM 248 CZ ARG A 18 5.538 5.254 -0.796 1.00 0.00 C ATOM 249 NH1 ARG A 18 4.598 5.406 -1.740 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.621 6.132 0.213 1.00 0.00 N ATOM 0 H ARG A 18 8.671 2.818 -4.440 1.00 0.00 H new ATOM 0 HA ARG A 18 6.561 1.021 -3.700 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.292 3.533 -5.380 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.103 2.811 -4.314 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.756 4.014 -3.388 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.214 4.845 -3.326 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.412 2.711 -1.969 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.125 2.435 -1.723 1.00 0.00 H new ATOM 0 HE ARG A 18 7.096 4.139 -0.128 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.534 4.738 -2.508 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.947 6.189 -1.690 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.336 6.017 0.931 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.969 6.915 0.263 1.00 0.00 H new ATOM 264 N VAL A 19 6.245 -0.255 -5.791 1.00 0.00 N ATOM 265 CA VAL A 19 5.955 -1.010 -6.999 1.00 0.00 C ATOM 266 C VAL A 19 4.619 -0.543 -7.578 1.00 0.00 C ATOM 267 O VAL A 19 4.235 -0.955 -8.672 1.00 0.00 O ATOM 268 CB VAL A 19 5.985 -2.510 -6.698 1.00 0.00 C ATOM 269 CG1 VAL A 19 6.230 -3.320 -7.973 1.00 0.00 C ATOM 270 CG2 VAL A 19 7.034 -2.835 -5.632 1.00 0.00 C ATOM 0 H VAL A 19 6.105 -0.770 -4.922 1.00 0.00 H new ATOM 0 HA VAL A 19 6.718 -0.829 -7.756 1.00 0.00 H new ATOM 0 HB VAL A 19 5.009 -2.792 -6.304 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.247 -4.383 -7.731 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.431 -3.123 -8.688 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.187 -3.032 -8.409 1.00 0.00 H new ATOM 0 HG21 VAL A 19 7.034 -3.907 -5.437 1.00 0.00 H new ATOM 0 HG22 VAL A 19 8.019 -2.530 -5.986 1.00 0.00 H new ATOM 0 HG23 VAL A 19 6.797 -2.299 -4.713 1.00 0.00 H new ATOM 280 N ASP A 20 3.946 0.310 -6.820 1.00 0.00 N ATOM 281 CA ASP A 20 2.661 0.837 -7.245 1.00 0.00 C ATOM 282 C ASP A 20 1.692 -0.323 -7.481 1.00 0.00 C ATOM 283 O ASP A 20 1.906 -1.145 -8.370 1.00 0.00 O ATOM 284 CB ASP A 20 2.791 1.618 -8.554 1.00 0.00 C ATOM 285 CG ASP A 20 1.472 1.883 -9.283 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.519 2.308 -8.595 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.447 1.654 -10.511 1.00 0.00 O ATOM 0 H ASP A 20 4.267 0.649 -5.913 1.00 0.00 H new ATOM 0 HA ASP A 20 2.295 1.502 -6.463 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.271 2.574 -8.343 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.454 1.069 -9.223 1.00 0.00 H new ATOM 292 N CYS A 21 0.645 -0.353 -6.668 1.00 0.00 N ATOM 293 CA CYS A 21 -0.358 -1.399 -6.778 1.00 0.00 C ATOM 294 C CYS A 21 -1.376 -0.979 -7.839 1.00 0.00 C ATOM 295 O CYS A 21 -2.071 -1.821 -8.406 1.00 0.00 O ATOM 296 CB CYS A 21 -1.023 -1.688 -5.430 1.00 0.00 C ATOM 297 SG CYS A 21 -1.075 -3.457 -4.964 1.00 0.00 S ATOM 0 H CYS A 21 0.470 0.330 -5.931 1.00 0.00 H new ATOM 0 HA CYS A 21 0.117 -2.332 -7.082 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.492 -1.138 -4.653 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.042 -1.303 -5.454 1.00 0.00 H new ATOM 302 N GLY A 22 -1.433 0.324 -8.075 1.00 0.00 N ATOM 303 CA GLY A 22 -2.356 0.866 -9.058 1.00 0.00 C ATOM 304 C GLY A 22 -3.805 0.712 -8.594 1.00 0.00 C ATOM 305 O GLY A 22 -4.399 -0.354 -8.745 1.00 0.00 O ATOM 0 H GLY A 22 -0.855 1.020 -7.603 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.135 1.920 -9.227 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.219 0.355 -10.011 1.00 0.00 H new ATOM 309 N TYR A 23 -4.333 1.793 -8.038 1.00 0.00 N ATOM 310 CA TYR A 23 -5.702 1.791 -7.550 1.00 0.00 C ATOM 311 C TYR A 23 -6.361 3.155 -7.763 1.00 0.00 C ATOM 312 O TYR A 23 -5.704 4.189 -7.660 1.00 0.00 O ATOM 313 CB TYR A 23 -5.614 1.509 -6.049 1.00 0.00 C ATOM 314 CG TYR A 23 -5.602 0.020 -5.695 1.00 0.00 C ATOM 315 CD1 TYR A 23 -4.422 -0.694 -5.757 1.00 0.00 C ATOM 316 CD2 TYR A 23 -6.770 -0.609 -5.314 1.00 0.00 C ATOM 317 CE1 TYR A 23 -4.410 -2.095 -5.424 1.00 0.00 C ATOM 318 CE2 TYR A 23 -6.758 -2.010 -4.982 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.579 -2.684 -5.053 1.00 0.00 C ATOM 320 OH TYR A 23 -5.567 -4.007 -4.739 1.00 0.00 O ATOM 0 H TYR A 23 -3.838 2.676 -7.915 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.298 1.048 -8.080 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.710 1.973 -5.655 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.459 1.984 -5.550 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.508 -0.202 -6.055 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.693 -0.050 -5.265 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.494 -2.665 -5.468 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -7.665 -2.514 -4.683 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.945 -4.162 -3.998 1.00 0.00 H new ATOM 330 N PRO A 24 -7.687 3.112 -8.063 1.00 0.00 N ATOM 331 CA PRO A 24 -8.443 4.332 -8.291 1.00 0.00 C ATOM 332 C PRO A 24 -8.730 5.054 -6.973 1.00 0.00 C ATOM 333 O PRO A 24 -8.162 6.111 -6.704 1.00 0.00 O ATOM 334 CB PRO A 24 -9.705 3.884 -9.009 1.00 0.00 C ATOM 335 CG PRO A 24 -9.828 2.392 -8.745 1.00 0.00 C ATOM 336 CD PRO A 24 -8.499 1.905 -8.193 1.00 0.00 C ATOM 0 HA PRO A 24 -7.896 5.060 -8.891 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.578 4.420 -8.636 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.639 4.087 -10.078 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.631 2.195 -8.035 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.077 1.861 -9.664 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.628 1.409 -7.231 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.032 1.184 -8.864 1.00 0.00 H new ATOM 344 N HIS A 25 -9.611 4.453 -6.186 1.00 0.00 N ATOM 345 CA HIS A 25 -9.980 5.026 -4.902 1.00 0.00 C ATOM 346 C HIS A 25 -9.060 4.475 -3.811 1.00 0.00 C ATOM 347 O HIS A 25 -9.394 3.493 -3.150 1.00 0.00 O ATOM 348 CB HIS A 25 -11.461 4.786 -4.606 1.00 0.00 C ATOM 349 CG HIS A 25 -11.777 3.381 -4.150 1.00 0.00 C ATOM 350 ND1 HIS A 25 -12.879 3.075 -3.372 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.123 2.204 -4.372 1.00 0.00 C ATOM 352 CE1 HIS A 25 -12.879 1.770 -3.141 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.790 1.232 -3.761 1.00 0.00 N ATOM 0 H HIS A 25 -10.080 3.576 -6.412 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.846 6.107 -4.930 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.786 5.488 -3.838 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -12.040 5.005 -5.503 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.217 2.084 -4.947 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.613 1.228 -2.563 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -11.531 0.246 -3.756 1.00 0.00 H new ATOM 362 N VAL A 26 -7.919 5.131 -3.656 1.00 0.00 N ATOM 363 CA VAL A 26 -6.949 4.719 -2.656 1.00 0.00 C ATOM 364 C VAL A 26 -7.099 5.598 -1.413 1.00 0.00 C ATOM 365 O VAL A 26 -7.274 6.810 -1.523 1.00 0.00 O ATOM 366 CB VAL A 26 -5.538 4.758 -3.249 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.389 3.735 -4.377 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.186 6.165 -3.735 1.00 0.00 C ATOM 0 H VAL A 26 -7.645 5.945 -4.206 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.131 3.689 -2.349 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.835 4.491 -2.460 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.378 3.783 -4.781 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.577 2.734 -3.988 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.106 3.958 -5.167 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.179 6.165 -4.151 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.896 6.473 -4.503 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.232 6.861 -2.898 1.00 0.00 H new ATOM 378 N THR A 27 -7.026 4.952 -0.258 1.00 0.00 N ATOM 379 CA THR A 27 -7.152 5.660 1.004 1.00 0.00 C ATOM 380 C THR A 27 -6.282 4.998 2.075 1.00 0.00 C ATOM 381 O THR A 27 -5.756 3.906 1.866 1.00 0.00 O ATOM 382 CB THR A 27 -8.636 5.710 1.372 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.867 4.478 2.049 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.546 5.638 0.145 1.00 0.00 C ATOM 0 H THR A 27 -6.881 3.946 -0.170 1.00 0.00 H new ATOM 0 HA THR A 27 -6.789 6.684 0.921 1.00 0.00 H new ATOM 0 HB THR A 27 -8.843 6.627 1.923 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.755 4.494 2.463 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.588 5.677 0.462 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.335 6.480 -0.514 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.364 4.705 -0.389 1.00 0.00 H new ATOM 392 N PRO A 28 -6.155 5.706 3.230 1.00 0.00 N ATOM 393 CA PRO A 28 -5.358 5.199 4.334 1.00 0.00 C ATOM 394 C PRO A 28 -6.089 4.071 5.065 1.00 0.00 C ATOM 395 O PRO A 28 -6.073 4.010 6.294 1.00 0.00 O ATOM 396 CB PRO A 28 -5.096 6.408 5.218 1.00 0.00 C ATOM 397 CG PRO A 28 -6.138 7.444 4.826 1.00 0.00 C ATOM 398 CD PRO A 28 -6.763 7.002 3.513 1.00 0.00 C ATOM 0 HA PRO A 28 -4.420 4.752 4.005 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.182 6.147 6.273 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.087 6.792 5.066 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.900 7.532 5.601 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.678 8.426 4.718 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.847 6.921 3.598 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.559 7.718 2.717 1.00 0.00 H new ATOM 406 N LYS A 29 -6.713 3.207 4.279 1.00 0.00 N ATOM 407 CA LYS A 29 -7.449 2.084 4.836 1.00 0.00 C ATOM 408 C LYS A 29 -8.046 1.255 3.697 1.00 0.00 C ATOM 409 O LYS A 29 -7.873 0.038 3.654 1.00 0.00 O ATOM 410 CB LYS A 29 -8.486 2.573 5.850 1.00 0.00 C ATOM 411 CG LYS A 29 -8.779 1.497 6.897 1.00 0.00 C ATOM 412 CD LYS A 29 -9.833 0.511 6.390 1.00 0.00 C ATOM 413 CE LYS A 29 -9.825 -0.775 7.220 1.00 0.00 C ATOM 414 NZ LYS A 29 -11.155 -1.009 7.825 1.00 0.00 N ATOM 0 H LYS A 29 -6.725 3.261 3.261 1.00 0.00 H new ATOM 0 HA LYS A 29 -6.779 1.427 5.391 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.121 3.475 6.342 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.407 2.842 5.333 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.861 0.961 7.139 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.127 1.966 7.818 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.820 0.972 6.437 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.641 0.274 5.344 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.552 -1.621 6.589 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.070 -0.705 8.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.132 -1.885 8.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.401 -0.210 8.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.868 -1.097 7.073 1.00 0.00 H new ATOM 428 N GLU A 30 -8.736 1.947 2.803 1.00 0.00 N ATOM 429 CA GLU A 30 -9.360 1.290 1.667 1.00 0.00 C ATOM 430 C GLU A 30 -8.292 0.700 0.744 1.00 0.00 C ATOM 431 O GLU A 30 -8.401 -0.449 0.318 1.00 0.00 O ATOM 432 CB GLU A 30 -10.269 2.257 0.906 1.00 0.00 C ATOM 433 CG GLU A 30 -10.899 1.575 -0.311 1.00 0.00 C ATOM 434 CD GLU A 30 -9.851 1.306 -1.392 1.00 0.00 C ATOM 435 OE1 GLU A 30 -8.839 2.039 -1.397 1.00 0.00 O ATOM 436 OE2 GLU A 30 -10.085 0.372 -2.190 1.00 0.00 O ATOM 0 H GLU A 30 -8.877 2.956 2.842 1.00 0.00 H new ATOM 0 HA GLU A 30 -9.982 0.476 2.039 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -11.053 2.623 1.569 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.694 3.125 0.584 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -11.362 0.636 -0.007 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -11.691 2.205 -0.716 1.00 0.00 H new ATOM 443 N CYS A 31 -7.284 1.512 0.462 1.00 0.00 N ATOM 444 CA CYS A 31 -6.198 1.084 -0.403 1.00 0.00 C ATOM 445 C CYS A 31 -5.495 -0.102 0.260 1.00 0.00 C ATOM 446 O CYS A 31 -5.027 -1.012 -0.423 1.00 0.00 O ATOM 447 CB CYS A 31 -5.227 2.229 -0.701 1.00 0.00 C ATOM 448 SG CYS A 31 -3.519 1.704 -1.097 1.00 0.00 S ATOM 0 H CYS A 31 -7.196 2.464 0.817 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.599 0.775 -1.368 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.617 2.809 -1.538 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.197 2.895 0.162 1.00 0.00 H new ATOM 453 N ASN A 32 -5.442 -0.054 1.583 1.00 0.00 N ATOM 454 CA ASN A 32 -4.804 -1.113 2.346 1.00 0.00 C ATOM 455 C ASN A 32 -5.834 -2.199 2.663 1.00 0.00 C ATOM 456 O ASN A 32 -5.490 -3.245 3.211 1.00 0.00 O ATOM 457 CB ASN A 32 -4.253 -0.583 3.671 1.00 0.00 C ATOM 458 CG ASN A 32 -3.989 -1.726 4.652 1.00 0.00 C ATOM 459 OD1 ASN A 32 -4.800 -2.045 5.507 1.00 0.00 O ATOM 460 ND2 ASN A 32 -2.813 -2.324 4.483 1.00 0.00 N ATOM 0 H ASN A 32 -5.831 0.702 2.146 1.00 0.00 H new ATOM 0 HA ASN A 32 -3.984 -1.511 1.748 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.329 -0.033 3.491 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.962 0.120 4.109 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -2.543 -3.099 5.089 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -2.181 -2.007 3.748 1.00 0.00 H new ATOM 467 N ASN A 33 -7.077 -1.913 2.305 1.00 0.00 N ATOM 468 CA ASN A 33 -8.160 -2.852 2.544 1.00 0.00 C ATOM 469 C ASN A 33 -8.439 -3.639 1.262 1.00 0.00 C ATOM 470 O ASN A 33 -8.692 -4.842 1.310 1.00 0.00 O ATOM 471 CB ASN A 33 -9.444 -2.122 2.941 1.00 0.00 C ATOM 472 CG ASN A 33 -10.582 -3.113 3.195 1.00 0.00 C ATOM 473 OD1 ASN A 33 -10.492 -4.292 2.892 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.654 -2.571 3.766 1.00 0.00 N ATOM 0 H ASN A 33 -7.358 -1.044 1.851 1.00 0.00 H new ATOM 0 HA ASN A 33 -7.858 -3.516 3.354 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.267 -1.529 3.838 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.731 -1.428 2.151 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.467 -3.150 3.976 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.663 -1.577 3.993 1.00 0.00 H new ATOM 481 N ARG A 34 -8.384 -2.928 0.145 1.00 0.00 N ATOM 482 CA ARG A 34 -8.629 -3.545 -1.147 1.00 0.00 C ATOM 483 C ARG A 34 -7.662 -4.709 -1.371 1.00 0.00 C ATOM 484 O ARG A 34 -7.952 -5.623 -2.141 1.00 0.00 O ATOM 485 CB ARG A 34 -8.466 -2.530 -2.281 1.00 0.00 C ATOM 486 CG ARG A 34 -9.521 -2.749 -3.368 1.00 0.00 C ATOM 487 CD ARG A 34 -10.924 -2.829 -2.762 1.00 0.00 C ATOM 488 NE ARG A 34 -11.352 -4.242 -2.661 1.00 0.00 N ATOM 489 CZ ARG A 34 -12.509 -4.638 -2.114 1.00 0.00 C ATOM 490 NH1 ARG A 34 -13.361 -3.732 -1.616 1.00 0.00 N ATOM 491 NH2 ARG A 34 -12.815 -5.942 -2.065 1.00 0.00 N ATOM 0 H ARG A 34 -8.173 -1.931 0.108 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.654 -3.915 -1.149 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.552 -1.519 -1.884 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.469 -2.619 -2.713 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -9.479 -1.934 -4.090 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.303 -3.668 -3.912 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -10.929 -2.367 -1.775 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -11.628 -2.270 -3.379 1.00 0.00 H new ATOM 0 HE ARG A 34 -10.727 -4.959 -3.031 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -13.129 -2.739 -1.653 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -14.242 -4.035 -1.200 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -12.167 -6.633 -2.444 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -13.696 -6.244 -1.649 1.00 0.00 H new ATOM 505 N GLY A 35 -6.531 -4.638 -0.684 1.00 0.00 N ATOM 506 CA GLY A 35 -5.519 -5.674 -0.798 1.00 0.00 C ATOM 507 C GLY A 35 -4.182 -5.087 -1.256 1.00 0.00 C ATOM 508 O GLY A 35 -3.760 -5.305 -2.390 1.00 0.00 O ATOM 0 H GLY A 35 -6.293 -3.878 -0.046 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.392 -6.170 0.164 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.849 -6.433 -1.507 1.00 0.00 H new ATOM 512 N CYS A 36 -3.553 -4.355 -0.349 1.00 0.00 N ATOM 513 CA CYS A 36 -2.273 -3.735 -0.644 1.00 0.00 C ATOM 514 C CYS A 36 -1.934 -2.766 0.491 1.00 0.00 C ATOM 515 O CYS A 36 -2.418 -2.923 1.610 1.00 0.00 O ATOM 516 CB CYS A 36 -2.283 -3.037 -2.006 1.00 0.00 C ATOM 517 SG CYS A 36 -0.934 -3.540 -3.136 1.00 0.00 S ATOM 0 H CYS A 36 -3.906 -4.177 0.591 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.501 -4.502 -0.707 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.238 -3.234 -2.493 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.223 -1.960 -1.847 1.00 0.00 H new ATOM 522 N CYS A 37 -1.105 -1.786 0.162 1.00 0.00 N ATOM 523 CA CYS A 37 -0.697 -0.792 1.140 1.00 0.00 C ATOM 524 C CYS A 37 -1.004 0.595 0.572 1.00 0.00 C ATOM 525 O CYS A 37 -1.027 0.781 -0.644 1.00 0.00 O ATOM 526 CB CYS A 37 0.779 -0.941 1.515 1.00 0.00 C ATOM 527 SG CYS A 37 1.107 -2.095 2.896 1.00 0.00 S ATOM 0 H CYS A 37 -0.705 -1.659 -0.768 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.256 -0.937 2.065 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.330 -1.281 0.638 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.173 0.040 1.779 1.00 0.00 H new ATOM 532 N PHE A 38 -1.232 1.533 1.479 1.00 0.00 N ATOM 533 CA PHE A 38 -1.537 2.898 1.084 1.00 0.00 C ATOM 534 C PHE A 38 -0.478 3.870 1.608 1.00 0.00 C ATOM 535 O PHE A 38 0.424 3.473 2.344 1.00 0.00 O ATOM 536 CB PHE A 38 -2.890 3.252 1.706 1.00 0.00 C ATOM 537 CG PHE A 38 -3.291 4.718 1.530 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.945 5.114 0.405 1.00 0.00 C ATOM 539 CD2 PHE A 38 -2.993 5.626 2.498 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.318 6.474 0.242 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.365 6.986 2.334 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.019 7.382 1.210 1.00 0.00 C ATOM 0 H PHE A 38 -1.212 1.375 2.486 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.556 2.975 -0.003 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.659 2.620 1.262 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.861 3.019 2.770 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.181 4.394 -0.364 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.473 5.312 3.391 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.839 6.788 -0.650 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.128 7.707 3.103 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.301 8.417 1.085 1.00 0.00 H new ATOM 552 N ASP A 39 -0.623 5.125 1.208 1.00 0.00 N ATOM 553 CA ASP A 39 0.309 6.157 1.628 1.00 0.00 C ATOM 554 C ASP A 39 -0.117 7.498 1.029 1.00 0.00 C ATOM 555 O ASP A 39 -0.591 7.553 -0.105 1.00 0.00 O ATOM 556 CB ASP A 39 1.727 5.850 1.140 1.00 0.00 C ATOM 557 CG ASP A 39 2.736 6.984 1.331 1.00 0.00 C ATOM 558 OD1 ASP A 39 2.830 7.821 0.409 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.391 6.987 2.396 1.00 0.00 O ATOM 0 H ASP A 39 -1.372 5.450 0.597 1.00 0.00 H new ATOM 0 HA ASP A 39 0.302 6.194 2.717 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.092 4.967 1.664 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.684 5.597 0.081 1.00 0.00 H new ATOM 564 N SER A 40 0.067 8.548 1.816 1.00 0.00 N ATOM 565 CA SER A 40 -0.293 9.885 1.378 1.00 0.00 C ATOM 566 C SER A 40 0.840 10.863 1.697 1.00 0.00 C ATOM 567 O SER A 40 0.647 12.077 1.655 1.00 0.00 O ATOM 568 CB SER A 40 -1.595 10.349 2.034 1.00 0.00 C ATOM 569 OG SER A 40 -1.451 10.524 3.441 1.00 0.00 O ATOM 0 H SER A 40 0.461 8.499 2.755 1.00 0.00 H new ATOM 0 HA SER A 40 -0.451 9.860 0.300 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.914 11.289 1.583 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.380 9.619 1.838 1.00 0.00 H new ATOM 0 HG SER A 40 -2.303 10.822 3.822 1.00 0.00 H new ATOM 575 N ARG A 41 1.997 10.297 2.009 1.00 0.00 N ATOM 576 CA ARG A 41 3.160 11.104 2.335 1.00 0.00 C ATOM 577 C ARG A 41 3.518 12.019 1.161 1.00 0.00 C ATOM 578 O ARG A 41 3.693 13.223 1.340 1.00 0.00 O ATOM 579 CB ARG A 41 4.365 10.223 2.670 1.00 0.00 C ATOM 580 CG ARG A 41 5.186 10.828 3.811 1.00 0.00 C ATOM 581 CD ARG A 41 6.461 11.485 3.280 1.00 0.00 C ATOM 582 NE ARG A 41 7.042 12.371 4.314 1.00 0.00 N ATOM 583 CZ ARG A 41 6.463 13.498 4.749 1.00 0.00 C ATOM 584 NH1 ARG A 41 5.283 13.884 4.243 1.00 0.00 N ATOM 585 NH2 ARG A 41 7.063 14.240 5.690 1.00 0.00 N ATOM 0 H ARG A 41 2.153 9.290 2.043 1.00 0.00 H new ATOM 0 HA ARG A 41 2.910 11.707 3.208 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.025 9.226 2.951 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.993 10.108 1.786 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.587 11.567 4.343 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.445 10.050 4.529 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.184 10.720 2.997 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.237 12.059 2.381 1.00 0.00 H new ATOM 0 HE ARG A 41 7.939 12.107 4.721 1.00 0.00 H new ATOM 0 HH11 ARG A 41 4.826 13.320 3.527 1.00 0.00 H new ATOM 0 HH12 ARG A 41 4.842 14.742 4.574 1.00 0.00 H new ATOM 0 HH21 ARG A 41 7.961 13.947 6.075 1.00 0.00 H new ATOM 0 HH22 ARG A 41 6.622 15.098 6.021 1.00 0.00 H new ATOM 599 N ILE A 42 3.614 11.412 -0.012 1.00 0.00 N ATOM 600 CA ILE A 42 3.948 12.157 -1.215 1.00 0.00 C ATOM 601 C ILE A 42 3.162 11.587 -2.397 1.00 0.00 C ATOM 602 O ILE A 42 3.091 10.371 -2.571 1.00 0.00 O ATOM 603 CB ILE A 42 5.462 12.173 -1.433 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.133 11.006 -0.706 1.00 0.00 C ATOM 605 CG2 ILE A 42 6.060 13.521 -1.026 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.620 9.664 -1.233 1.00 0.00 C ATOM 0 H ILE A 42 3.467 10.413 -0.156 1.00 0.00 H new ATOM 0 HA ILE A 42 3.654 13.201 -1.110 1.00 0.00 H new ATOM 0 HB ILE A 42 5.655 12.043 -2.498 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.213 11.064 -0.838 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.938 11.079 0.364 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.137 13.506 -1.191 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.612 14.314 -1.626 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.857 13.705 0.029 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.113 8.851 -0.700 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.543 9.600 -1.077 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.838 9.584 -2.298 1.00 0.00 H new ATOM 618 N PRO A 43 2.577 12.516 -3.200 1.00 0.00 N ATOM 619 CA PRO A 43 1.799 12.118 -4.361 1.00 0.00 C ATOM 620 C PRO A 43 2.711 11.657 -5.500 1.00 0.00 C ATOM 621 O PRO A 43 2.367 10.739 -6.243 1.00 0.00 O ATOM 622 CB PRO A 43 0.974 13.342 -4.720 1.00 0.00 C ATOM 623 CG PRO A 43 1.656 14.519 -4.042 1.00 0.00 C ATOM 624 CD PRO A 43 2.640 13.964 -3.025 1.00 0.00 C ATOM 0 HA PRO A 43 1.153 11.263 -4.161 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.934 13.483 -5.800 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.054 13.235 -4.375 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.173 15.136 -4.777 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.920 15.157 -3.553 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.647 14.341 -3.202 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.366 14.253 -2.010 1.00 0.00 H new ATOM 632 N GLY A 44 3.857 12.315 -5.602 1.00 0.00 N ATOM 633 CA GLY A 44 4.820 11.984 -6.638 1.00 0.00 C ATOM 634 C GLY A 44 4.912 10.469 -6.837 1.00 0.00 C ATOM 635 O GLY A 44 4.988 9.992 -7.969 1.00 0.00 O ATOM 0 H GLY A 44 4.140 13.076 -4.984 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.530 12.461 -7.575 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.800 12.379 -6.369 1.00 0.00 H new ATOM 639 N VAL A 45 4.903 9.756 -5.721 1.00 0.00 N ATOM 640 CA VAL A 45 4.985 8.306 -5.759 1.00 0.00 C ATOM 641 C VAL A 45 3.571 7.719 -5.753 1.00 0.00 C ATOM 642 O VAL A 45 2.597 8.442 -5.551 1.00 0.00 O ATOM 643 CB VAL A 45 5.847 7.799 -4.601 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.929 8.819 -4.237 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.985 7.456 -3.385 1.00 0.00 C ATOM 0 H VAL A 45 4.840 10.155 -4.785 1.00 0.00 H new ATOM 0 HA VAL A 45 5.471 7.976 -6.677 1.00 0.00 H new ATOM 0 HB VAL A 45 6.344 6.885 -4.927 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.528 8.435 -3.411 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.571 8.993 -5.101 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.460 9.757 -3.939 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.622 7.098 -2.576 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.448 8.346 -3.057 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.269 6.679 -3.654 1.00 0.00 H new ATOM 655 N PRO A 46 3.504 6.381 -5.981 1.00 0.00 N ATOM 656 CA PRO A 46 2.226 5.689 -6.004 1.00 0.00 C ATOM 657 C PRO A 46 1.674 5.510 -4.588 1.00 0.00 C ATOM 658 O PRO A 46 1.978 4.522 -3.920 1.00 0.00 O ATOM 659 CB PRO A 46 2.505 4.369 -6.704 1.00 0.00 C ATOM 660 CG PRO A 46 4.010 4.170 -6.632 1.00 0.00 C ATOM 661 CD PRO A 46 4.637 5.493 -6.224 1.00 0.00 C ATOM 0 HA PRO A 46 1.454 6.249 -6.532 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.979 3.549 -6.216 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.163 4.396 -7.739 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.258 3.392 -5.910 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.399 3.845 -7.597 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.251 5.381 -5.330 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.285 5.883 -7.009 1.00 0.00 H new ATOM 669 N TRP A 47 0.874 6.480 -4.172 1.00 0.00 N ATOM 670 CA TRP A 47 0.277 6.442 -2.847 1.00 0.00 C ATOM 671 C TRP A 47 0.050 4.976 -2.473 1.00 0.00 C ATOM 672 O TRP A 47 0.540 4.511 -1.446 1.00 0.00 O ATOM 673 CB TRP A 47 -1.004 7.277 -2.799 1.00 0.00 C ATOM 674 CG TRP A 47 -0.777 8.744 -2.430 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.328 9.480 -2.616 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.727 9.630 -1.802 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.159 10.770 -2.155 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.130 10.864 -1.644 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.048 9.396 -1.380 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.778 11.960 -1.063 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.682 10.502 -0.802 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.094 11.751 -0.636 1.00 0.00 C ATOM 0 H TRP A 47 0.625 7.298 -4.729 1.00 0.00 H new ATOM 0 HA TRP A 47 0.944 6.890 -2.110 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.493 7.229 -3.772 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.688 6.833 -2.076 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.236 9.110 -3.069 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.853 11.517 -2.184 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.535 8.439 -1.493 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.288 12.916 -0.950 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.699 10.376 -0.461 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.651 12.556 -0.180 1.00 0.00 H new ATOM 693 N CYS A 48 -0.693 4.289 -3.328 1.00 0.00 N ATOM 694 CA CYS A 48 -0.992 2.885 -3.100 1.00 0.00 C ATOM 695 C CYS A 48 0.103 2.047 -3.764 1.00 0.00 C ATOM 696 O CYS A 48 0.257 2.076 -4.984 1.00 0.00 O ATOM 697 CB CYS A 48 -2.385 2.512 -3.611 1.00 0.00 C ATOM 698 SG CYS A 48 -3.126 1.041 -2.815 1.00 0.00 S ATOM 0 H CYS A 48 -1.097 4.678 -4.180 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.004 2.683 -2.029 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.051 3.362 -3.462 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.327 2.336 -4.685 1.00 0.00 H new ATOM 703 N PHE A 49 0.835 1.321 -2.932 1.00 0.00 N ATOM 704 CA PHE A 49 1.911 0.477 -3.423 1.00 0.00 C ATOM 705 C PHE A 49 1.928 -0.868 -2.694 1.00 0.00 C ATOM 706 O PHE A 49 1.277 -1.028 -1.663 1.00 0.00 O ATOM 707 CB PHE A 49 3.222 1.214 -3.141 1.00 0.00 C ATOM 708 CG PHE A 49 3.331 1.766 -1.718 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.514 0.917 -0.671 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.247 3.106 -1.501 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.615 1.430 0.649 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.349 3.619 -0.180 1.00 0.00 C ATOM 713 CZ PHE A 49 3.531 2.770 0.867 1.00 0.00 C ATOM 0 H PHE A 49 0.704 1.300 -1.921 1.00 0.00 H new ATOM 0 HA PHE A 49 1.775 0.282 -4.487 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.055 0.535 -3.321 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.324 2.037 -3.848 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.582 -0.147 -0.844 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.103 3.780 -2.333 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.759 0.756 1.480 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.282 4.683 -0.007 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.609 3.160 1.871 1.00 0.00 H new ATOM 723 N LYS A 50 2.681 -1.801 -3.259 1.00 0.00 N ATOM 724 CA LYS A 50 2.792 -3.127 -2.676 1.00 0.00 C ATOM 725 C LYS A 50 3.548 -3.035 -1.349 1.00 0.00 C ATOM 726 O LYS A 50 4.211 -2.035 -1.076 1.00 0.00 O ATOM 727 CB LYS A 50 3.420 -4.101 -3.675 1.00 0.00 C ATOM 728 CG LYS A 50 2.543 -4.251 -4.920 1.00 0.00 C ATOM 729 CD LYS A 50 2.657 -5.661 -5.504 1.00 0.00 C ATOM 730 CE LYS A 50 2.923 -5.610 -7.010 1.00 0.00 C ATOM 731 NZ LYS A 50 1.965 -6.475 -7.735 1.00 0.00 N ATOM 0 H LYS A 50 3.220 -1.665 -4.114 1.00 0.00 H new ATOM 0 HA LYS A 50 1.803 -3.528 -2.453 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.409 -3.745 -3.963 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.557 -5.074 -3.203 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.504 -4.042 -4.665 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.841 -3.518 -5.670 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.463 -6.201 -5.007 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.737 -6.214 -5.312 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.837 -4.583 -7.366 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.943 -5.934 -7.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.159 -6.429 -8.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.067 -7.457 -7.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.995 -6.148 -7.552 1.00 0.00 H new ATOM 745 N PRO A 51 3.421 -4.119 -0.538 1.00 0.00 N ATOM 746 CA PRO A 51 4.085 -4.170 0.753 1.00 0.00 C ATOM 747 C PRO A 51 5.585 -4.425 0.590 1.00 0.00 C ATOM 748 O PRO A 51 5.987 -5.411 -0.026 1.00 0.00 O ATOM 749 CB PRO A 51 3.374 -5.275 1.517 1.00 0.00 C ATOM 750 CG PRO A 51 2.656 -6.111 0.470 1.00 0.00 C ATOM 751 CD PRO A 51 2.646 -5.322 -0.829 1.00 0.00 C ATOM 0 HA PRO A 51 4.024 -3.226 1.295 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.085 -5.880 2.080 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.668 -4.860 2.237 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.161 -7.067 0.332 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.638 -6.332 0.790 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.092 -5.893 -1.643 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.629 -5.074 -1.134 1.00 0.00 H new ATOM 759 N LEU A 52 6.371 -3.518 1.151 1.00 0.00 N ATOM 760 CA LEU A 52 7.818 -3.633 1.076 1.00 0.00 C ATOM 761 C LEU A 52 8.209 -5.112 1.082 1.00 0.00 C ATOM 762 O LEU A 52 7.710 -5.886 1.897 1.00 0.00 O ATOM 763 CB LEU A 52 8.479 -2.817 2.188 1.00 0.00 C ATOM 764 CG LEU A 52 9.995 -2.973 2.324 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.562 -1.963 3.324 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.368 -4.411 2.688 1.00 0.00 C ATOM 0 H LEU A 52 6.034 -2.701 1.659 1.00 0.00 H new ATOM 0 HA LEU A 52 8.186 -3.210 0.141 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.256 -1.763 2.020 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.019 -3.093 3.137 1.00 0.00 H new ATOM 0 HG LEU A 52 10.449 -2.758 1.356 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.641 -2.095 3.402 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.344 -0.951 2.982 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.105 -2.122 4.301 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.451 -4.494 2.778 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.903 -4.678 3.637 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.016 -5.087 1.908 1.00 0.00 H new ATOM 778 N GLN A 53 9.099 -5.459 0.164 1.00 0.00 N ATOM 779 CA GLN A 53 9.563 -6.832 0.053 1.00 0.00 C ATOM 780 C GLN A 53 10.424 -7.200 1.264 1.00 0.00 C ATOM 781 O GLN A 53 11.633 -7.384 1.138 1.00 0.00 O ATOM 782 CB GLN A 53 10.332 -7.047 -1.252 1.00 0.00 C ATOM 783 CG GLN A 53 9.431 -7.662 -2.324 1.00 0.00 C ATOM 784 CD GLN A 53 9.102 -6.641 -3.415 1.00 0.00 C ATOM 785 OE1 GLN A 53 9.291 -6.874 -4.597 1.00 0.00 O ATOM 786 NE2 GLN A 53 8.601 -5.498 -2.953 1.00 0.00 N ATOM 0 H GLN A 53 9.511 -4.814 -0.510 1.00 0.00 H new ATOM 0 HA GLN A 53 8.693 -7.489 0.036 1.00 0.00 H new ATOM 0 HB2 GLN A 53 10.727 -6.095 -1.606 1.00 0.00 H new ATOM 0 HB3 GLN A 53 11.186 -7.700 -1.072 1.00 0.00 H new ATOM 0 HG2 GLN A 53 9.925 -8.527 -2.767 1.00 0.00 H new ATOM 0 HG3 GLN A 53 8.509 -8.021 -1.867 1.00 0.00 H new ATOM 0 HE21 GLN A 53 8.468 -5.368 -1.950 1.00 0.00 H new ATOM 0 HE22 GLN A 53 8.350 -4.752 -3.602 1.00 0.00 H new