USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 321 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 13 THR OG1 : rot 180:sc= -0.0749 USER MOD Single : A 19 THR OG1 : rot -20:sc= -2.14! USER MOD Single : A 21 LYS NZ :NH3+ -143:sc= 1.09 (180deg=0.365) USER MOD Single : A 23 ASN : amide:sc= -11.3! C(o=-11!,f=-11!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 90:sc= 1.13 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.58! C(o=-1.6!,f=-2!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS :FLIP no HD1:sc= 0.127 F(o=-2.8!,f=0.13) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 8 -7.999 -1.123 -3.643 1.00 0.00 N ATOM 122 CA PRO A 8 -6.589 -1.589 -3.515 1.00 0.00 C ATOM 123 C PRO A 8 -6.146 -2.381 -4.738 1.00 0.00 C ATOM 124 O PRO A 8 -6.956 -3.049 -5.378 1.00 0.00 O ATOM 125 CB PRO A 8 -6.605 -2.471 -2.255 1.00 0.00 C ATOM 126 CG PRO A 8 -8.024 -2.907 -2.102 1.00 0.00 C ATOM 127 CD PRO A 8 -8.876 -1.771 -2.650 1.00 0.00 C ATOM 0 HA PRO A 8 -5.884 -0.761 -3.441 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.939 -3.327 -2.365 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.267 -1.915 -1.380 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.209 -3.832 -2.649 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.261 -3.102 -1.056 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.793 -2.143 -3.108 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.171 -1.077 -1.863 1.00 0.00 H new ATOM 135 N LEU A 9 -4.853 -2.306 -5.053 1.00 0.00 N ATOM 136 CA LEU A 9 -4.316 -3.029 -6.204 1.00 0.00 C ATOM 137 C LEU A 9 -3.153 -3.921 -5.788 1.00 0.00 C ATOM 138 O LEU A 9 -2.146 -3.452 -5.261 1.00 0.00 O ATOM 139 CB LEU A 9 -3.839 -2.031 -7.267 1.00 0.00 C ATOM 140 CG LEU A 9 -3.872 -2.680 -8.664 1.00 0.00 C ATOM 141 CD1 LEU A 9 -3.018 -3.944 -8.696 1.00 0.00 C ATOM 142 CD2 LEU A 9 -5.330 -2.994 -9.079 1.00 0.00 C ATOM 0 H LEU A 9 -4.166 -1.759 -4.534 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.107 -3.656 -6.616 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.474 -1.145 -7.255 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.826 -1.700 -7.036 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.454 -1.973 -9.380 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.057 -4.384 -9.692 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.986 -3.692 -8.451 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.400 -4.660 -7.968 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.336 -3.452 -10.068 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.774 -3.681 -8.358 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.908 -2.070 -9.103 1.00 0.00 H new ATOM 154 N LEU A 10 -3.287 -5.204 -6.067 1.00 0.00 N ATOM 155 CA LEU A 10 -2.241 -6.160 -5.758 1.00 0.00 C ATOM 156 C LEU A 10 -1.226 -6.219 -6.886 1.00 0.00 C ATOM 157 O LEU A 10 -1.572 -6.029 -8.050 1.00 0.00 O ATOM 158 CB LEU A 10 -2.848 -7.535 -5.553 1.00 0.00 C ATOM 159 CG LEU A 10 -1.728 -8.585 -5.315 1.00 0.00 C ATOM 160 CD1 LEU A 10 -2.157 -9.586 -4.234 1.00 0.00 C ATOM 161 CD2 LEU A 10 -1.418 -9.349 -6.614 1.00 0.00 C ATOM 0 H LEU A 10 -4.113 -5.609 -6.508 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.737 -5.842 -4.845 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.527 -7.517 -4.701 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.439 -7.814 -6.426 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.834 -8.055 -4.987 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.362 -10.316 -4.078 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.350 -9.055 -3.302 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.064 -10.100 -4.553 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.631 -10.080 -6.427 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.316 -9.862 -6.957 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.087 -8.647 -7.379 1.00 0.00 H new ATOM 173 N ILE A 11 0.034 -6.476 -6.532 1.00 0.00 N ATOM 174 CA ILE A 11 1.112 -6.537 -7.524 1.00 0.00 C ATOM 175 C ILE A 11 1.880 -7.855 -7.403 1.00 0.00 C ATOM 176 O ILE A 11 1.966 -8.629 -8.358 1.00 0.00 O ATOM 177 CB ILE A 11 2.080 -5.331 -7.318 1.00 0.00 C ATOM 178 CG1 ILE A 11 1.664 -4.538 -6.064 1.00 0.00 C ATOM 179 CG2 ILE A 11 2.043 -4.406 -8.536 1.00 0.00 C ATOM 180 CD1 ILE A 11 2.573 -3.322 -5.878 1.00 0.00 C ATOM 0 H ILE A 11 0.334 -6.645 -5.572 1.00 0.00 H new ATOM 0 HA ILE A 11 0.677 -6.485 -8.522 1.00 0.00 H new ATOM 0 HB ILE A 11 3.093 -5.714 -7.191 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.627 -4.214 -6.158 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.720 -5.180 -5.185 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.723 -3.569 -8.378 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.349 -4.960 -9.423 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.030 -4.029 -8.676 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.267 -2.772 -4.988 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.605 -3.653 -5.763 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.496 -2.673 -6.750 1.00 0.00 H new ATOM 192 N GLY A 12 2.444 -8.094 -6.228 1.00 0.00 N ATOM 193 CA GLY A 12 3.212 -9.306 -5.995 1.00 0.00 C ATOM 194 C GLY A 12 3.338 -9.593 -4.509 1.00 0.00 C ATOM 195 O GLY A 12 2.387 -9.414 -3.747 1.00 0.00 O ATOM 0 H GLY A 12 2.384 -7.467 -5.425 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.730 -10.148 -6.492 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.204 -9.202 -6.434 1.00 0.00 H new ATOM 199 N THR A 13 4.523 -10.042 -4.104 1.00 0.00 N ATOM 200 CA THR A 13 4.790 -10.365 -2.704 1.00 0.00 C ATOM 201 C THR A 13 6.089 -9.730 -2.241 1.00 0.00 C ATOM 202 O THR A 13 6.941 -9.367 -3.051 1.00 0.00 O ATOM 203 CB THR A 13 4.872 -11.883 -2.527 1.00 0.00 C ATOM 204 OG1 THR A 13 6.020 -12.372 -3.202 1.00 0.00 O ATOM 205 CG2 THR A 13 3.620 -12.534 -3.111 1.00 0.00 C ATOM 0 H THR A 13 5.317 -10.191 -4.727 1.00 0.00 H new ATOM 0 HA THR A 13 3.974 -9.969 -2.100 1.00 0.00 H new ATOM 0 HB THR A 13 4.942 -12.124 -1.466 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.077 -13.344 -3.089 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.679 -13.615 -2.985 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.738 -12.156 -2.594 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.548 -12.296 -4.172 1.00 0.00 H new ATOM 213 N CYS A 14 6.233 -9.601 -0.928 1.00 0.00 N ATOM 214 CA CYS A 14 7.440 -9.004 -0.367 1.00 0.00 C ATOM 215 C CYS A 14 8.681 -9.708 -0.922 1.00 0.00 C ATOM 216 O CYS A 14 9.805 -9.241 -0.735 1.00 0.00 O ATOM 217 CB CYS A 14 7.409 -9.103 1.179 1.00 0.00 C ATOM 218 SG CYS A 14 7.063 -7.474 1.905 1.00 0.00 S ATOM 0 H CYS A 14 5.541 -9.897 -0.240 1.00 0.00 H new ATOM 0 HA CYS A 14 7.481 -7.952 -0.650 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.646 -9.817 1.490 1.00 0.00 H new ATOM 0 HB3 CYS A 14 8.365 -9.477 1.546 1.00 0.00 H new ATOM 223 N ILE A 15 8.472 -10.837 -1.595 1.00 0.00 N ATOM 224 CA ILE A 15 9.583 -11.587 -2.150 1.00 0.00 C ATOM 225 C ILE A 15 10.162 -10.860 -3.347 1.00 0.00 C ATOM 226 O ILE A 15 11.379 -10.773 -3.512 1.00 0.00 O ATOM 227 CB ILE A 15 9.119 -12.986 -2.541 1.00 0.00 C ATOM 228 CG1 ILE A 15 8.407 -13.635 -1.343 1.00 0.00 C ATOM 229 CG2 ILE A 15 10.326 -13.835 -2.945 1.00 0.00 C ATOM 230 CD1 ILE A 15 9.317 -13.657 -0.100 1.00 0.00 C ATOM 0 H ILE A 15 7.553 -11.245 -1.765 1.00 0.00 H new ATOM 0 HA ILE A 15 10.365 -11.677 -1.396 1.00 0.00 H new ATOM 0 HB ILE A 15 8.431 -12.921 -3.384 1.00 0.00 H new ATOM 0 HG12 ILE A 15 7.493 -13.085 -1.118 1.00 0.00 H new ATOM 0 HG13 ILE A 15 8.112 -14.653 -1.599 1.00 0.00 H new ATOM 0 HG21 ILE A 15 9.991 -14.834 -3.224 1.00 0.00 H new ATOM 0 HG22 ILE A 15 10.830 -13.371 -3.793 1.00 0.00 H new ATOM 0 HG23 ILE A 15 11.018 -13.905 -2.106 1.00 0.00 H new ATOM 0 HD11 ILE A 15 8.787 -14.122 0.731 1.00 0.00 H new ATOM 0 HD12 ILE A 15 10.219 -14.228 -0.320 1.00 0.00 H new ATOM 0 HD13 ILE A 15 9.590 -12.637 0.169 1.00 0.00 H new ATOM 242 N GLU A 16 9.271 -10.350 -4.189 1.00 0.00 N ATOM 243 CA GLU A 16 9.674 -9.632 -5.391 1.00 0.00 C ATOM 244 C GLU A 16 9.541 -8.123 -5.196 1.00 0.00 C ATOM 245 O GLU A 16 10.304 -7.345 -5.772 1.00 0.00 O ATOM 246 CB GLU A 16 8.808 -10.096 -6.562 1.00 0.00 C ATOM 247 CG GLU A 16 7.353 -10.299 -6.108 1.00 0.00 C ATOM 248 CD GLU A 16 6.413 -10.233 -7.312 1.00 0.00 C ATOM 249 OE1 GLU A 16 6.656 -9.420 -8.191 1.00 0.00 O ATOM 250 OE2 GLU A 16 5.466 -11.001 -7.342 1.00 0.00 O ATOM 0 H GLU A 16 8.262 -10.421 -4.060 1.00 0.00 H new ATOM 0 HA GLU A 16 10.722 -9.848 -5.601 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.845 -9.359 -7.364 1.00 0.00 H new ATOM 0 HB3 GLU A 16 9.202 -11.028 -6.967 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.251 -11.263 -5.609 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.080 -9.534 -5.381 1.00 0.00 H new ATOM 257 N PHE A 17 8.570 -7.716 -4.381 1.00 0.00 N ATOM 258 CA PHE A 17 8.337 -6.296 -4.102 1.00 0.00 C ATOM 259 C PHE A 17 8.468 -6.026 -2.603 1.00 0.00 C ATOM 260 O PHE A 17 7.469 -5.978 -1.886 1.00 0.00 O ATOM 261 CB PHE A 17 6.938 -5.892 -4.595 1.00 0.00 C ATOM 262 CG PHE A 17 6.994 -5.597 -6.079 1.00 0.00 C ATOM 263 CD1 PHE A 17 7.244 -6.631 -6.983 1.00 0.00 C ATOM 264 CD2 PHE A 17 6.815 -4.288 -6.545 1.00 0.00 C ATOM 265 CE1 PHE A 17 7.313 -6.365 -8.351 1.00 0.00 C ATOM 266 CE2 PHE A 17 6.885 -4.021 -7.917 1.00 0.00 C ATOM 267 CZ PHE A 17 7.134 -5.060 -8.821 1.00 0.00 C ATOM 0 H PHE A 17 7.930 -8.348 -3.901 1.00 0.00 H new ATOM 0 HA PHE A 17 9.084 -5.702 -4.629 1.00 0.00 H new ATOM 0 HB2 PHE A 17 6.226 -6.693 -4.399 1.00 0.00 H new ATOM 0 HB3 PHE A 17 6.588 -5.014 -4.051 1.00 0.00 H new ATOM 0 HD1 PHE A 17 7.384 -7.639 -6.623 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.623 -3.487 -5.847 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.505 -7.168 -9.048 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.747 -3.013 -8.278 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.188 -4.854 -9.880 1.00 0.00 H new ATOM 277 N PRO A 18 9.678 -5.849 -2.125 1.00 0.00 N ATOM 278 CA PRO A 18 9.946 -5.579 -0.681 1.00 0.00 C ATOM 279 C PRO A 18 9.045 -4.474 -0.129 1.00 0.00 C ATOM 280 O PRO A 18 8.213 -3.940 -0.843 1.00 0.00 O ATOM 281 CB PRO A 18 11.420 -5.166 -0.658 1.00 0.00 C ATOM 282 CG PRO A 18 12.031 -5.825 -1.853 1.00 0.00 C ATOM 283 CD PRO A 18 10.926 -5.885 -2.912 1.00 0.00 C ATOM 0 HA PRO A 18 9.739 -6.444 -0.051 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.526 -4.082 -0.709 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.906 -5.491 0.262 1.00 0.00 H new ATOM 0 HG2 PRO A 18 12.889 -5.258 -2.215 1.00 0.00 H new ATOM 0 HG3 PRO A 18 12.390 -6.824 -1.607 1.00 0.00 H new ATOM 0 HD2 PRO A 18 10.988 -5.043 -3.602 1.00 0.00 H new ATOM 0 HD3 PRO A 18 10.995 -6.793 -3.510 1.00 0.00 H new ATOM 291 N THR A 19 9.214 -4.144 1.141 1.00 0.00 N ATOM 292 CA THR A 19 8.391 -3.109 1.765 1.00 0.00 C ATOM 293 C THR A 19 8.500 -1.779 1.019 1.00 0.00 C ATOM 294 O THR A 19 7.491 -1.178 0.644 1.00 0.00 O ATOM 295 CB THR A 19 8.850 -2.906 3.208 1.00 0.00 C ATOM 296 OG1 THR A 19 10.260 -2.709 3.233 1.00 0.00 O ATOM 297 CG2 THR A 19 8.493 -4.140 4.035 1.00 0.00 C ATOM 0 H THR A 19 9.905 -4.570 1.759 1.00 0.00 H new ATOM 0 HA THR A 19 7.352 -3.437 1.732 1.00 0.00 H new ATOM 0 HB THR A 19 8.353 -2.032 3.628 1.00 0.00 H new ATOM 0 HG1 THR A 19 10.654 -3.063 2.409 1.00 0.00 H new ATOM 0 HG21 THR A 19 8.820 -3.995 5.065 1.00 0.00 H new ATOM 0 HG22 THR A 19 7.414 -4.291 4.015 1.00 0.00 H new ATOM 0 HG23 THR A 19 8.990 -5.015 3.616 1.00 0.00 H new ATOM 305 N GLU A 20 9.727 -1.333 0.810 1.00 0.00 N ATOM 306 CA GLU A 20 9.984 -0.072 0.111 1.00 0.00 C ATOM 307 C GLU A 20 9.387 -0.109 -1.295 1.00 0.00 C ATOM 308 O GLU A 20 8.571 0.739 -1.660 1.00 0.00 O ATOM 309 CB GLU A 20 11.510 0.195 0.025 1.00 0.00 C ATOM 310 CG GLU A 20 12.278 -1.079 0.382 1.00 0.00 C ATOM 311 CD GLU A 20 12.263 -1.302 1.892 1.00 0.00 C ATOM 312 OE1 GLU A 20 12.102 -0.334 2.616 1.00 0.00 O ATOM 313 OE2 GLU A 20 12.416 -2.441 2.301 1.00 0.00 O ATOM 0 H GLU A 20 10.568 -1.823 1.113 1.00 0.00 H new ATOM 0 HA GLU A 20 9.513 0.734 0.674 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.776 0.521 -0.980 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.787 1.001 0.705 1.00 0.00 H new ATOM 0 HG2 GLU A 20 11.831 -1.935 -0.123 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.306 -1.003 0.029 1.00 0.00 H new ATOM 320 N LYS A 21 9.815 -1.088 -2.083 1.00 0.00 N ATOM 321 CA LYS A 21 9.341 -1.204 -3.453 1.00 0.00 C ATOM 322 C LYS A 21 7.830 -1.362 -3.488 1.00 0.00 C ATOM 323 O LYS A 21 7.145 -0.746 -4.302 1.00 0.00 O ATOM 324 CB LYS A 21 10.021 -2.412 -4.138 1.00 0.00 C ATOM 325 CG LYS A 21 10.473 -2.032 -5.556 1.00 0.00 C ATOM 326 CD LYS A 21 11.283 -3.182 -6.186 1.00 0.00 C ATOM 327 CE LYS A 21 10.338 -4.218 -6.814 1.00 0.00 C ATOM 328 NZ LYS A 21 10.162 -3.895 -8.256 1.00 0.00 N ATOM 0 H LYS A 21 10.482 -1.805 -1.799 1.00 0.00 H new ATOM 0 HA LYS A 21 9.600 -0.292 -3.992 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.879 -2.737 -3.550 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.328 -3.252 -4.182 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.604 -1.809 -6.175 1.00 0.00 H new ATOM 0 HG3 LYS A 21 11.080 -1.127 -5.521 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.957 -2.787 -6.946 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.903 -3.658 -5.426 1.00 0.00 H new ATOM 0 HE2 LYS A 21 10.748 -5.221 -6.699 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.374 -4.208 -6.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.181 -4.094 -8.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 10.371 -2.889 -8.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.811 -4.477 -8.824 1.00 0.00 H new ATOM 342 N CYS A 22 7.317 -2.200 -2.609 1.00 0.00 N ATOM 343 CA CYS A 22 5.890 -2.447 -2.555 1.00 0.00 C ATOM 344 C CYS A 22 5.112 -1.138 -2.561 1.00 0.00 C ATOM 345 O CYS A 22 4.317 -0.884 -3.466 1.00 0.00 O ATOM 346 CB CYS A 22 5.553 -3.236 -1.294 1.00 0.00 C ATOM 347 SG CYS A 22 3.758 -3.436 -1.173 1.00 0.00 S ATOM 0 H CYS A 22 7.865 -2.720 -1.924 1.00 0.00 H new ATOM 0 HA CYS A 22 5.606 -3.022 -3.436 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.038 -4.212 -1.322 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.932 -2.716 -0.414 1.00 0.00 H new ATOM 352 N ASN A 23 5.342 -0.312 -1.548 1.00 0.00 N ATOM 353 CA ASN A 23 4.647 0.964 -1.449 1.00 0.00 C ATOM 354 C ASN A 23 4.996 1.850 -2.628 1.00 0.00 C ATOM 355 O ASN A 23 4.112 2.363 -3.302 1.00 0.00 O ATOM 356 CB ASN A 23 5.037 1.671 -0.148 1.00 0.00 C ATOM 357 CG ASN A 23 6.533 1.923 -0.128 1.00 0.00 C ATOM 358 OD1 ASN A 23 7.269 1.217 0.558 1.00 0.00 O ATOM 359 ND2 ASN A 23 7.029 2.898 -0.829 1.00 0.00 N ATOM 0 H ASN A 23 5.998 -0.501 -0.790 1.00 0.00 H new ATOM 0 HA ASN A 23 3.574 0.774 -1.453 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.499 2.615 -0.061 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.750 1.061 0.708 1.00 0.00 H new ATOM 0 HD21 ASN A 23 8.033 3.080 -0.811 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.415 3.482 -1.397 1.00 0.00 H new ATOM 366 N LYS A 24 6.281 2.022 -2.882 1.00 0.00 N ATOM 367 CA LYS A 24 6.715 2.864 -3.983 1.00 0.00 C ATOM 368 C LYS A 24 5.935 2.525 -5.240 1.00 0.00 C ATOM 369 O LYS A 24 5.525 3.407 -5.981 1.00 0.00 O ATOM 370 CB LYS A 24 8.218 2.662 -4.216 1.00 0.00 C ATOM 371 CG LYS A 24 9.029 3.687 -3.419 1.00 0.00 C ATOM 372 CD LYS A 24 10.527 3.406 -3.591 1.00 0.00 C ATOM 373 CE LYS A 24 11.336 4.483 -2.862 1.00 0.00 C ATOM 374 NZ LYS A 24 11.381 4.166 -1.407 1.00 0.00 N ATOM 0 H LYS A 24 7.036 1.594 -2.346 1.00 0.00 H new ATOM 0 HA LYS A 24 6.529 3.909 -3.735 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.505 1.653 -3.920 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.443 2.758 -5.278 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.796 4.695 -3.762 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.759 3.639 -2.364 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.771 2.421 -3.193 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.787 3.395 -4.650 1.00 0.00 H new ATOM 0 HE2 LYS A 24 12.347 4.531 -3.267 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.883 5.462 -3.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.930 4.896 -0.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.413 4.141 -1.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.831 3.239 -1.267 1.00 0.00 H new ATOM 388 N THR A 25 5.723 1.248 -5.468 1.00 0.00 N ATOM 389 CA THR A 25 4.989 0.828 -6.643 1.00 0.00 C ATOM 390 C THR A 25 3.568 1.379 -6.598 1.00 0.00 C ATOM 391 O THR A 25 3.051 1.883 -7.598 1.00 0.00 O ATOM 392 CB THR A 25 4.951 -0.699 -6.711 1.00 0.00 C ATOM 393 OG1 THR A 25 6.263 -1.220 -6.539 1.00 0.00 O ATOM 394 CG2 THR A 25 4.402 -1.155 -8.065 1.00 0.00 C ATOM 0 H THR A 25 6.043 0.490 -4.865 1.00 0.00 H new ATOM 0 HA THR A 25 5.490 1.215 -7.530 1.00 0.00 H new ATOM 0 HB THR A 25 4.301 -1.068 -5.917 1.00 0.00 H new ATOM 0 HG1 THR A 25 6.430 -1.377 -5.586 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.380 -2.244 -8.101 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.392 -0.767 -8.197 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.042 -0.779 -8.863 1.00 0.00 H new ATOM 402 N CYS A 26 2.946 1.290 -5.433 1.00 0.00 N ATOM 403 CA CYS A 26 1.589 1.794 -5.283 1.00 0.00 C ATOM 404 C CYS A 26 1.585 3.304 -5.467 1.00 0.00 C ATOM 405 O CYS A 26 0.626 3.879 -5.966 1.00 0.00 O ATOM 406 CB CYS A 26 1.051 1.441 -3.888 1.00 0.00 C ATOM 407 SG CYS A 26 -0.438 2.426 -3.495 1.00 0.00 S ATOM 0 H CYS A 26 3.350 0.881 -4.590 1.00 0.00 H new ATOM 0 HA CYS A 26 0.950 1.335 -6.037 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.811 0.379 -3.844 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.822 1.625 -3.139 1.00 0.00 H new ATOM 412 N ILE A 27 2.671 3.937 -5.059 1.00 0.00 N ATOM 413 CA ILE A 27 2.780 5.382 -5.172 1.00 0.00 C ATOM 414 C ILE A 27 2.869 5.796 -6.626 1.00 0.00 C ATOM 415 O ILE A 27 2.413 6.874 -7.010 1.00 0.00 O ATOM 416 CB ILE A 27 4.008 5.881 -4.396 1.00 0.00 C ATOM 417 CG1 ILE A 27 3.949 5.320 -2.943 1.00 0.00 C ATOM 418 CG2 ILE A 27 4.036 7.425 -4.411 1.00 0.00 C ATOM 419 CD1 ILE A 27 3.371 6.336 -1.961 1.00 0.00 C ATOM 0 H ILE A 27 3.485 3.478 -4.649 1.00 0.00 H new ATOM 0 HA ILE A 27 1.886 5.834 -4.742 1.00 0.00 H new ATOM 0 HB ILE A 27 4.927 5.528 -4.864 1.00 0.00 H new ATOM 0 HG12 ILE A 27 3.341 4.415 -2.928 1.00 0.00 H new ATOM 0 HG13 ILE A 27 4.952 5.036 -2.623 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.908 7.778 -3.860 1.00 0.00 H new ATOM 0 HG22 ILE A 27 4.090 7.778 -5.441 1.00 0.00 H new ATOM 0 HG23 ILE A 27 3.130 7.810 -3.943 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.348 5.903 -0.961 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.993 7.231 -1.955 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.358 6.600 -2.265 1.00 0.00 H new ATOM 431 N GLU A 28 3.468 4.934 -7.428 1.00 0.00 N ATOM 432 CA GLU A 28 3.628 5.214 -8.839 1.00 0.00 C ATOM 433 C GLU A 28 2.278 5.211 -9.547 1.00 0.00 C ATOM 434 O GLU A 28 2.048 5.980 -10.482 1.00 0.00 O ATOM 435 CB GLU A 28 4.545 4.163 -9.477 1.00 0.00 C ATOM 436 CG GLU A 28 5.969 4.309 -8.921 1.00 0.00 C ATOM 437 CD GLU A 28 6.727 5.406 -9.667 1.00 0.00 C ATOM 438 OE1 GLU A 28 6.772 5.346 -10.885 1.00 0.00 O ATOM 439 OE2 GLU A 28 7.252 6.289 -9.008 1.00 0.00 O ATOM 0 H GLU A 28 3.850 4.038 -7.125 1.00 0.00 H new ATOM 0 HA GLU A 28 4.075 6.202 -8.945 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.165 3.162 -9.271 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.553 4.284 -10.560 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.928 4.546 -7.858 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.501 3.363 -9.016 1.00 0.00 H new ATOM 446 N SER A 29 1.393 4.333 -9.087 1.00 0.00 N ATOM 447 CA SER A 29 0.068 4.210 -9.667 1.00 0.00 C ATOM 448 C SER A 29 -0.764 5.426 -9.317 1.00 0.00 C ATOM 449 O SER A 29 -1.931 5.515 -9.691 1.00 0.00 O ATOM 450 CB SER A 29 -0.626 2.940 -9.159 1.00 0.00 C ATOM 451 OG SER A 29 -0.037 1.805 -9.775 1.00 0.00 O ATOM 0 H SER A 29 1.574 3.696 -8.311 1.00 0.00 H new ATOM 0 HA SER A 29 0.168 4.143 -10.750 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.532 2.869 -8.075 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.692 2.979 -9.385 1.00 0.00 H new ATOM 0 HG SER A 29 -0.477 0.992 -9.451 1.00 0.00 H new ATOM 457 N ASN A 30 -0.143 6.354 -8.596 1.00 0.00 N ATOM 458 CA ASN A 30 -0.807 7.579 -8.181 1.00 0.00 C ATOM 459 C ASN A 30 -1.721 7.317 -6.989 1.00 0.00 C ATOM 460 O ASN A 30 -2.701 8.033 -6.784 1.00 0.00 O ATOM 461 CB ASN A 30 -1.625 8.156 -9.341 1.00 0.00 C ATOM 462 CG ASN A 30 -0.875 7.967 -10.655 1.00 0.00 C ATOM 463 OD1 ASN A 30 0.330 8.209 -10.718 1.00 0.00 O ATOM 464 ND2 ASN A 30 -1.516 7.545 -11.711 1.00 0.00 N ATOM 0 H ASN A 30 0.826 6.277 -8.287 1.00 0.00 H new ATOM 0 HA ASN A 30 -0.043 8.299 -7.887 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.596 7.663 -9.393 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.815 9.216 -9.171 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -1.018 7.415 -12.592 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.515 7.345 -11.655 1.00 0.00 H new ATOM 471 N PHE A 31 -1.409 6.282 -6.201 1.00 0.00 N ATOM 472 CA PHE A 31 -2.218 5.944 -5.043 1.00 0.00 C ATOM 473 C PHE A 31 -1.528 6.408 -3.764 1.00 0.00 C ATOM 474 O PHE A 31 -0.553 7.160 -3.807 1.00 0.00 O ATOM 475 CB PHE A 31 -2.426 4.428 -5.010 1.00 0.00 C ATOM 476 CG PHE A 31 -3.605 4.038 -5.875 1.00 0.00 C ATOM 477 CD1 PHE A 31 -3.671 4.472 -7.203 1.00 0.00 C ATOM 478 CD2 PHE A 31 -4.632 3.246 -5.349 1.00 0.00 C ATOM 479 CE1 PHE A 31 -4.764 4.123 -8.002 1.00 0.00 C ATOM 480 CE2 PHE A 31 -5.724 2.893 -6.149 1.00 0.00 C ATOM 481 CZ PHE A 31 -5.790 3.334 -7.476 1.00 0.00 C ATOM 0 H PHE A 31 -0.605 5.672 -6.349 1.00 0.00 H new ATOM 0 HA PHE A 31 -3.183 6.445 -5.112 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.526 3.923 -5.362 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -2.595 4.100 -3.984 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -2.876 5.078 -7.612 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -4.581 2.907 -4.325 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -4.815 4.463 -9.026 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.516 2.281 -5.743 1.00 0.00 H new ATOM 0 HZ PHE A 31 -6.634 3.064 -8.093 1.00 0.00 H new ATOM 491 N ALA A 32 -2.047 5.956 -2.632 1.00 0.00 N ATOM 492 CA ALA A 32 -1.487 6.331 -1.337 1.00 0.00 C ATOM 493 C ALA A 32 -0.197 5.575 -1.044 1.00 0.00 C ATOM 494 O ALA A 32 0.812 6.167 -0.662 1.00 0.00 O ATOM 495 CB ALA A 32 -2.507 6.064 -0.231 1.00 0.00 C ATOM 0 H ALA A 32 -2.852 5.331 -2.581 1.00 0.00 H new ATOM 0 HA ALA A 32 -1.253 7.395 -1.370 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -2.082 6.346 0.732 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -3.407 6.651 -0.416 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -2.761 5.004 -0.219 1.00 0.00 H new ATOM 501 N GLY A 33 -0.239 4.258 -1.218 1.00 0.00 N ATOM 502 CA GLY A 33 0.922 3.418 -0.962 1.00 0.00 C ATOM 503 C GLY A 33 0.505 1.964 -0.768 1.00 0.00 C ATOM 504 O GLY A 33 -0.661 1.618 -0.933 1.00 0.00 O ATOM 0 H GLY A 33 -1.065 3.751 -1.535 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.621 3.493 -1.795 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.445 3.773 -0.074 1.00 0.00 H new ATOM 508 N GLY A 34 1.461 1.111 -0.431 1.00 0.00 N ATOM 509 CA GLY A 34 1.173 -0.308 -0.241 1.00 0.00 C ATOM 510 C GLY A 34 2.077 -0.914 0.818 1.00 0.00 C ATOM 511 O GLY A 34 3.022 -0.282 1.277 1.00 0.00 O ATOM 0 H GLY A 34 2.436 1.371 -0.284 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.131 -0.434 0.051 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.306 -0.838 -1.184 1.00 0.00 H new ATOM 515 N LYS A 35 1.775 -2.141 1.213 1.00 0.00 N ATOM 516 CA LYS A 35 2.568 -2.816 2.230 1.00 0.00 C ATOM 517 C LYS A 35 2.380 -4.322 2.140 1.00 0.00 C ATOM 518 O LYS A 35 1.626 -4.814 1.299 1.00 0.00 O ATOM 519 CB LYS A 35 2.144 -2.316 3.615 1.00 0.00 C ATOM 520 CG LYS A 35 0.767 -2.910 4.001 1.00 0.00 C ATOM 521 CD LYS A 35 -0.028 -1.901 4.825 1.00 0.00 C ATOM 522 CE LYS A 35 0.734 -1.586 6.111 1.00 0.00 C ATOM 523 NZ LYS A 35 -0.156 -0.846 7.047 1.00 0.00 N ATOM 0 H LYS A 35 0.994 -2.686 0.849 1.00 0.00 H new ATOM 0 HA LYS A 35 3.622 -2.592 2.067 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.891 -2.600 4.356 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.092 -1.227 3.616 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.211 -3.175 3.101 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.906 -3.828 4.572 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.186 -0.989 4.250 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -1.013 -2.303 5.062 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.081 -2.509 6.576 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.618 -0.990 5.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.363 -0.631 7.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.467 0.041 6.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.987 -1.430 7.271 1.00 0.00 H new ATOM 537 N CYS A 36 3.057 -5.049 3.023 1.00 0.00 N ATOM 538 CA CYS A 36 2.947 -6.505 3.052 1.00 0.00 C ATOM 539 C CYS A 36 2.098 -6.953 4.237 1.00 0.00 C ATOM 540 O CYS A 36 2.355 -6.569 5.378 1.00 0.00 O ATOM 541 CB CYS A 36 4.334 -7.134 3.154 1.00 0.00 C ATOM 542 SG CYS A 36 5.110 -7.143 1.520 1.00 0.00 S ATOM 0 H CYS A 36 3.685 -4.657 3.725 1.00 0.00 H new ATOM 0 HA CYS A 36 2.468 -6.831 2.129 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.949 -6.573 3.858 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.257 -8.151 3.538 1.00 0.00 H new ATOM 547 N VAL A 37 1.090 -7.773 3.956 1.00 0.00 N ATOM 548 CA VAL A 37 0.207 -8.279 5.007 1.00 0.00 C ATOM 549 C VAL A 37 -0.082 -9.760 4.794 1.00 0.00 C ATOM 550 O VAL A 37 0.155 -10.297 3.713 1.00 0.00 O ATOM 551 CB VAL A 37 -1.105 -7.502 5.005 1.00 0.00 C ATOM 552 CG1 VAL A 37 -0.812 -6.005 5.139 1.00 0.00 C ATOM 553 CG2 VAL A 37 -1.854 -7.764 3.696 1.00 0.00 C ATOM 0 H VAL A 37 0.863 -8.101 3.017 1.00 0.00 H new ATOM 0 HA VAL A 37 0.706 -8.149 5.967 1.00 0.00 H new ATOM 0 HB VAL A 37 -1.721 -7.827 5.844 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -1.750 -5.449 5.138 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -0.282 -5.820 6.073 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -0.195 -5.679 4.302 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -2.792 -7.208 3.696 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -1.241 -7.441 2.855 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.064 -8.830 3.604 1.00 0.00 H new ATOM 563 N HIS A 38 -0.601 -10.417 5.832 1.00 0.00 N ATOM 564 CA HIS A 38 -0.927 -11.840 5.752 1.00 0.00 C ATOM 565 C HIS A 38 -2.431 -12.028 5.604 1.00 0.00 C ATOM 566 O HIS A 38 -3.219 -11.165 5.991 1.00 0.00 O ATOM 567 CB HIS A 38 -0.434 -12.566 7.010 1.00 0.00 C ATOM 568 CG HIS A 38 -0.627 -11.678 8.209 1.00 0.00 C ATOM 569 ND1 HIS A 38 -0.016 -10.508 8.594 1.00 0.00 N flip ATOM 570 CD2 HIS A 38 -1.558 -11.961 9.196 1.00 0.00 C flip ATOM 571 CE1 HIS A 38 -0.558 -10.074 9.800 1.00 0.00 C flip ATOM 572 NE2 HIS A 38 -1.482 -10.986 10.117 1.00 0.00 N flip ATOM 0 H HIS A 38 -0.804 -9.988 6.735 1.00 0.00 H new ATOM 0 HA HIS A 38 -0.430 -12.263 4.879 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -0.982 -13.499 7.143 1.00 0.00 H new ATOM 0 HB3 HIS A 38 0.619 -12.827 6.903 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -2.224 -12.811 9.220 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -0.290 -9.190 10.360 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -2.060 -10.947 10.957 1.00 0.00 H new ATOM 580 N ILE A 39 -2.821 -13.167 5.035 1.00 0.00 N ATOM 581 CA ILE A 39 -4.232 -13.476 4.827 1.00 0.00 C ATOM 582 C ILE A 39 -4.553 -14.883 5.323 1.00 0.00 C ATOM 583 O ILE A 39 -3.888 -15.850 4.955 1.00 0.00 O ATOM 584 CB ILE A 39 -4.567 -13.368 3.342 1.00 0.00 C ATOM 585 CG1 ILE A 39 -4.386 -11.918 2.887 1.00 0.00 C ATOM 586 CG2 ILE A 39 -6.017 -13.804 3.111 1.00 0.00 C ATOM 587 CD1 ILE A 39 -4.489 -11.840 1.361 1.00 0.00 C ATOM 0 H ILE A 39 -2.179 -13.890 4.710 1.00 0.00 H new ATOM 0 HA ILE A 39 -4.832 -12.762 5.391 1.00 0.00 H new ATOM 0 HB ILE A 39 -3.902 -14.014 2.769 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.146 -11.285 3.345 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.417 -11.542 3.216 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -6.256 -13.727 2.050 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -6.143 -14.837 3.437 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -6.686 -13.160 3.681 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.360 -10.806 1.040 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -3.713 -12.459 0.912 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.468 -12.199 1.044 1.00 0.00 H new ATOM 599 N GLY A 40 -5.584 -14.987 6.151 1.00 0.00 N ATOM 600 CA GLY A 40 -5.997 -16.279 6.681 1.00 0.00 C ATOM 601 C GLY A 40 -4.881 -16.925 7.485 1.00 0.00 C ATOM 602 O GLY A 40 -4.846 -18.144 7.647 1.00 0.00 O ATOM 0 H GLY A 40 -6.146 -14.198 6.468 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.877 -16.152 7.312 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.285 -16.936 5.861 1.00 0.00 H new ATOM 606 N GLN A 41 -3.973 -16.101 7.979 1.00 0.00 N ATOM 607 CA GLN A 41 -2.854 -16.598 8.764 1.00 0.00 C ATOM 608 C GLN A 41 -2.063 -17.635 7.973 1.00 0.00 C ATOM 609 O GLN A 41 -1.485 -18.558 8.544 1.00 0.00 O ATOM 610 CB GLN A 41 -3.356 -17.222 10.070 1.00 0.00 C ATOM 611 CG GLN A 41 -3.959 -16.135 10.960 1.00 0.00 C ATOM 612 CD GLN A 41 -4.541 -16.761 12.224 1.00 0.00 C ATOM 613 OE1 GLN A 41 -5.445 -17.593 12.143 1.00 0.00 O ATOM 614 NE2 GLN A 41 -4.076 -16.411 13.389 1.00 0.00 N ATOM 0 H GLN A 41 -3.987 -15.089 7.852 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.201 -15.757 8.996 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -4.103 -17.986 9.856 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -2.534 -17.716 10.588 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -3.195 -15.404 11.225 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -4.738 -15.599 10.417 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -3.327 -15.722 13.453 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -4.461 -16.826 14.237 1.00 0.00 H new ATOM 623 N SER A 42 -2.047 -17.474 6.653 1.00 0.00 N ATOM 624 CA SER A 42 -1.330 -18.404 5.782 1.00 0.00 C ATOM 625 C SER A 42 0.164 -18.112 5.794 1.00 0.00 C ATOM 626 O SER A 42 0.962 -18.854 5.221 1.00 0.00 O ATOM 627 CB SER A 42 -1.866 -18.281 4.358 1.00 0.00 C ATOM 628 OG SER A 42 -3.047 -19.059 4.226 1.00 0.00 O ATOM 0 H SER A 42 -2.519 -16.713 6.164 1.00 0.00 H new ATOM 0 HA SER A 42 -1.486 -19.418 6.150 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.078 -17.237 4.127 1.00 0.00 H new ATOM 0 HB3 SER A 42 -1.114 -18.619 3.645 1.00 0.00 H new ATOM 0 HG SER A 42 -3.392 -18.978 3.312 1.00 0.00 H new ATOM 634 N LEU A 43 0.525 -17.021 6.439 1.00 0.00 N ATOM 635 CA LEU A 43 1.913 -16.613 6.527 1.00 0.00 C ATOM 636 C LEU A 43 2.427 -16.165 5.163 1.00 0.00 C ATOM 637 O LEU A 43 3.617 -16.264 4.875 1.00 0.00 O ATOM 638 CB LEU A 43 2.762 -17.785 7.057 1.00 0.00 C ATOM 639 CG LEU A 43 3.829 -17.291 8.051 1.00 0.00 C ATOM 640 CD1 LEU A 43 4.774 -16.301 7.348 1.00 0.00 C ATOM 641 CD2 LEU A 43 3.147 -16.635 9.278 1.00 0.00 C ATOM 0 H LEU A 43 -0.128 -16.397 6.913 1.00 0.00 H new ATOM 0 HA LEU A 43 1.991 -15.771 7.215 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.116 -18.515 7.545 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.245 -18.294 6.223 1.00 0.00 H new ATOM 0 HG LEU A 43 4.418 -18.138 8.404 1.00 0.00 H new ATOM 0 HD11 LEU A 43 5.528 -15.953 8.054 1.00 0.00 H new ATOM 0 HD12 LEU A 43 5.263 -16.798 6.510 1.00 0.00 H new ATOM 0 HD13 LEU A 43 4.201 -15.450 6.981 1.00 0.00 H new ATOM 0 HD21 LEU A 43 3.909 -16.288 9.976 1.00 0.00 H new ATOM 0 HD22 LEU A 43 2.544 -15.789 8.950 1.00 0.00 H new ATOM 0 HD23 LEU A 43 2.507 -17.366 9.773 1.00 0.00 H new ATOM 653 N ASP A 44 1.524 -15.672 4.325 1.00 0.00 N ATOM 654 CA ASP A 44 1.904 -15.206 2.997 1.00 0.00 C ATOM 655 C ASP A 44 1.850 -13.686 2.941 1.00 0.00 C ATOM 656 O ASP A 44 0.794 -13.090 3.131 1.00 0.00 O ATOM 657 CB ASP A 44 0.953 -15.797 1.963 1.00 0.00 C ATOM 658 CG ASP A 44 1.534 -15.615 0.569 1.00 0.00 C ATOM 659 OD1 ASP A 44 2.413 -14.782 0.421 1.00 0.00 O ATOM 660 OD2 ASP A 44 1.094 -16.311 -0.330 1.00 0.00 O ATOM 0 H ASP A 44 0.530 -15.585 4.539 1.00 0.00 H new ATOM 0 HA ASP A 44 2.922 -15.528 2.780 1.00 0.00 H new ATOM 0 HB2 ASP A 44 0.793 -16.856 2.165 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -0.020 -15.309 2.029 1.00 0.00 H new ATOM 665 N PHE A 45 2.997 -13.058 2.678 1.00 0.00 N ATOM 666 CA PHE A 45 3.060 -11.605 2.604 1.00 0.00 C ATOM 667 C PHE A 45 2.819 -11.153 1.170 1.00 0.00 C ATOM 668 O PHE A 45 3.606 -11.445 0.267 1.00 0.00 O ATOM 669 CB PHE A 45 4.444 -11.137 3.095 1.00 0.00 C ATOM 670 CG PHE A 45 4.439 -10.943 4.600 1.00 0.00 C ATOM 671 CD1 PHE A 45 3.627 -11.741 5.423 1.00 0.00 C ATOM 672 CD2 PHE A 45 5.230 -9.936 5.172 1.00 0.00 C ATOM 673 CE1 PHE A 45 3.607 -11.525 6.806 1.00 0.00 C ATOM 674 CE2 PHE A 45 5.213 -9.728 6.555 1.00 0.00 C ATOM 675 CZ PHE A 45 4.399 -10.519 7.371 1.00 0.00 C ATOM 0 H PHE A 45 3.886 -13.531 2.515 1.00 0.00 H new ATOM 0 HA PHE A 45 2.289 -11.165 3.237 1.00 0.00 H new ATOM 0 HB2 PHE A 45 5.201 -11.872 2.820 1.00 0.00 H new ATOM 0 HB3 PHE A 45 4.713 -10.202 2.603 1.00 0.00 H new ATOM 0 HD1 PHE A 45 3.019 -12.521 4.989 1.00 0.00 H new ATOM 0 HD2 PHE A 45 5.854 -9.319 4.543 1.00 0.00 H new ATOM 0 HE1 PHE A 45 2.979 -12.136 7.438 1.00 0.00 H new ATOM 0 HE2 PHE A 45 5.829 -8.956 6.993 1.00 0.00 H new ATOM 0 HZ PHE A 45 4.381 -10.354 8.438 1.00 0.00 H new ATOM 685 N VAL A 46 1.722 -10.427 0.973 1.00 0.00 N ATOM 686 CA VAL A 46 1.346 -9.929 -0.344 1.00 0.00 C ATOM 687 C VAL A 46 1.423 -8.414 -0.370 1.00 0.00 C ATOM 688 O VAL A 46 1.075 -7.752 0.610 1.00 0.00 O ATOM 689 CB VAL A 46 -0.072 -10.380 -0.685 1.00 0.00 C ATOM 690 CG1 VAL A 46 -0.133 -11.909 -0.650 1.00 0.00 C ATOM 691 CG2 VAL A 46 -1.056 -9.803 0.334 1.00 0.00 C ATOM 0 H VAL A 46 1.074 -10.169 1.717 1.00 0.00 H new ATOM 0 HA VAL A 46 2.038 -10.332 -1.084 1.00 0.00 H new ATOM 0 HB VAL A 46 -0.340 -10.024 -1.680 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.143 -12.238 -0.893 1.00 0.00 H new ATOM 0 HG12 VAL A 46 0.567 -12.318 -1.379 1.00 0.00 H new ATOM 0 HG13 VAL A 46 0.134 -12.261 0.346 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -2.067 -10.127 0.087 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -0.795 -10.156 1.332 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.008 -8.714 0.310 1.00 0.00 H new ATOM 701 N CYS A 47 1.872 -7.872 -1.498 1.00 0.00 N ATOM 702 CA CYS A 47 2.000 -6.427 -1.656 1.00 0.00 C ATOM 703 C CYS A 47 0.751 -5.870 -2.311 1.00 0.00 C ATOM 704 O CYS A 47 0.410 -6.240 -3.435 1.00 0.00 O ATOM 705 CB CYS A 47 3.222 -6.100 -2.525 1.00 0.00 C ATOM 706 SG CYS A 47 3.234 -4.331 -2.908 1.00 0.00 S ATOM 0 H CYS A 47 2.153 -8.412 -2.316 1.00 0.00 H new ATOM 0 HA CYS A 47 2.127 -5.974 -0.673 1.00 0.00 H new ATOM 0 HB2 CYS A 47 4.138 -6.376 -2.002 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.193 -6.682 -3.446 1.00 0.00 H new ATOM 711 N VAL A 48 0.064 -4.980 -1.597 1.00 0.00 N ATOM 712 CA VAL A 48 -1.163 -4.380 -2.112 1.00 0.00 C ATOM 713 C VAL A 48 -1.099 -2.871 -2.002 1.00 0.00 C ATOM 714 O VAL A 48 -0.433 -2.332 -1.127 1.00 0.00 O ATOM 715 CB VAL A 48 -2.364 -4.910 -1.329 1.00 0.00 C ATOM 716 CG1 VAL A 48 -2.300 -4.400 0.108 1.00 0.00 C ATOM 717 CG2 VAL A 48 -3.656 -4.426 -1.980 1.00 0.00 C ATOM 0 H VAL A 48 0.335 -4.661 -0.667 1.00 0.00 H new ATOM 0 HA VAL A 48 -1.272 -4.648 -3.163 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.343 -6.000 -1.332 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.156 -4.778 0.667 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.379 -4.747 0.577 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.319 -3.310 0.108 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -4.510 -4.806 -1.419 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.677 -3.336 -1.980 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -3.705 -4.790 -3.006 1.00 0.00 H new ATOM 727 N CYS A 49 -1.799 -2.191 -2.907 1.00 0.00 N ATOM 728 CA CYS A 49 -1.816 -0.725 -2.917 1.00 0.00 C ATOM 729 C CYS A 49 -3.046 -0.234 -2.184 1.00 0.00 C ATOM 730 O CYS A 49 -3.965 -1.007 -1.922 1.00 0.00 O ATOM 731 CB CYS A 49 -1.846 -0.203 -4.362 1.00 0.00 C ATOM 732 SG CYS A 49 -2.064 1.576 -4.386 1.00 0.00 S ATOM 0 H CYS A 49 -2.360 -2.626 -3.640 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.916 -0.357 -2.424 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.918 -0.468 -4.869 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.657 -0.682 -4.910 1.00 0.00 H new ATOM 737 N PHE A 50 -3.055 1.052 -1.832 1.00 0.00 N ATOM 738 CA PHE A 50 -4.187 1.626 -1.101 1.00 0.00 C ATOM 739 C PHE A 50 -4.641 2.943 -1.733 1.00 0.00 C ATOM 740 O PHE A 50 -3.817 3.816 -2.004 1.00 0.00 O ATOM 741 CB PHE A 50 -3.800 1.876 0.362 1.00 0.00 C ATOM 742 CG PHE A 50 -3.854 0.573 1.123 1.00 0.00 C ATOM 743 CD1 PHE A 50 -5.084 -0.070 1.305 1.00 0.00 C ATOM 744 CD2 PHE A 50 -2.682 0.007 1.634 1.00 0.00 C ATOM 745 CE1 PHE A 50 -5.141 -1.283 2.004 1.00 0.00 C ATOM 746 CE2 PHE A 50 -2.737 -1.204 2.329 1.00 0.00 C ATOM 747 CZ PHE A 50 -3.965 -1.849 2.515 1.00 0.00 C ATOM 0 H PHE A 50 -2.302 1.709 -2.037 1.00 0.00 H new ATOM 0 HA PHE A 50 -5.010 0.912 -1.148 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -2.798 2.301 0.417 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -4.479 2.601 0.811 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -5.987 0.368 0.907 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.735 0.506 1.492 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -6.089 -1.781 2.149 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.832 -1.642 2.723 1.00 0.00 H new ATOM 0 HZ PHE A 50 -4.007 -2.784 3.053 1.00 0.00 H new ATOM 757 N PRO A 51 -5.927 3.115 -1.960 1.00 0.00 N ATOM 758 CA PRO A 51 -6.463 4.367 -2.562 1.00 0.00 C ATOM 759 C PRO A 51 -6.406 5.547 -1.586 1.00 0.00 C ATOM 760 O PRO A 51 -6.398 5.361 -0.368 1.00 0.00 O ATOM 761 CB PRO A 51 -7.908 4.001 -2.924 1.00 0.00 C ATOM 762 CG PRO A 51 -8.292 2.915 -1.974 1.00 0.00 C ATOM 763 CD PRO A 51 -7.009 2.144 -1.672 1.00 0.00 C ATOM 0 HA PRO A 51 -5.881 4.698 -3.422 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -8.568 4.862 -2.824 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -7.980 3.663 -3.958 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -8.722 3.329 -1.062 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -9.045 2.261 -2.413 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -6.979 1.810 -0.635 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -6.922 1.254 -2.296 1.00 0.00 H new