USER MOD reduce.3.24.130724 H: found=0, std=0, add=434, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 435 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 8 SER OG : rot 180:sc= -0.764 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= -0.432 X(o=-0.43,f=-0.045) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0.927 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -1.18 K(o=-1.2,f=-6.2!) USER MOD Single : A 19 ASN : amide:sc=-0.00418 K(o=-0.0042,f=-0.87) USER MOD Single : A 34 MET CE :methyl -127:sc=-0.00195 (180deg=-0.62) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 CYS SG : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 81:sc= 0.771 USER MOD Single : A 49 THR OG1 : rot 9:sc= 0.654 USER MOD Single : A 50 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00132) USER MOD Single : A 51 GLN : amide:sc= -1.79! C(o=-1.8!,f=-5.1!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 ASN : amide:sc=-0.000257 X(o=-0.00026,f=0) USER MOD Single : A 59 TYR OH : rot -108:sc= 0.466 USER MOD Single : A 61 LYS NZ :NH3+ -128:sc= -2.65! (180deg=-3.81!) USER MOD ----------------------------------------------------------------- ATOM 93 N PHE A 7 -10.155 -7.155 -0.270 1.00 0.00 N ATOM 94 CA PHE A 7 -9.161 -7.634 0.675 1.00 0.00 C ATOM 95 C PHE A 7 -8.434 -6.435 1.255 1.00 0.00 C ATOM 96 O PHE A 7 -7.669 -5.766 0.565 1.00 0.00 O ATOM 97 CB PHE A 7 -8.159 -8.585 0.014 1.00 0.00 C ATOM 98 CG PHE A 7 -7.747 -9.712 0.919 1.00 0.00 C ATOM 99 CD1 PHE A 7 -6.914 -9.481 2.000 1.00 0.00 C ATOM 100 CD2 PHE A 7 -8.213 -10.999 0.700 1.00 0.00 C ATOM 101 CE1 PHE A 7 -6.549 -10.513 2.844 1.00 0.00 C ATOM 102 CE2 PHE A 7 -7.854 -12.034 1.542 1.00 0.00 C ATOM 103 CZ PHE A 7 -7.020 -11.790 2.615 1.00 0.00 C ATOM 0 HA PHE A 7 -9.666 -8.195 1.462 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -8.599 -8.996 -0.895 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.274 -8.023 -0.286 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.545 -8.483 2.186 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -8.864 -11.195 -0.139 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -5.896 -10.320 3.682 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.225 -13.032 1.361 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.737 -12.597 3.274 1.00 0.00 H new ATOM 113 N SER A 8 -8.664 -6.171 2.519 1.00 0.00 N ATOM 114 CA SER A 8 -8.193 -4.942 3.114 1.00 0.00 C ATOM 115 C SER A 8 -7.016 -5.174 4.052 1.00 0.00 C ATOM 116 O SER A 8 -7.004 -6.119 4.846 1.00 0.00 O ATOM 117 CB SER A 8 -9.350 -4.273 3.857 1.00 0.00 C ATOM 118 OG SER A 8 -8.958 -3.043 4.423 1.00 0.00 O ATOM 0 H SER A 8 -9.172 -6.787 3.154 1.00 0.00 H new ATOM 0 HA SER A 8 -7.835 -4.289 2.318 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.180 -4.110 3.169 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.712 -4.937 4.642 1.00 0.00 H new ATOM 0 HG SER A 8 -9.720 -2.640 4.889 1.00 0.00 H new ATOM 124 N TYR A 9 -6.013 -4.310 3.939 1.00 0.00 N ATOM 125 CA TYR A 9 -4.890 -4.319 4.859 1.00 0.00 C ATOM 126 C TYR A 9 -4.805 -2.991 5.584 1.00 0.00 C ATOM 127 O TYR A 9 -5.292 -1.969 5.100 1.00 0.00 O ATOM 128 CB TYR A 9 -3.555 -4.566 4.147 1.00 0.00 C ATOM 129 CG TYR A 9 -3.499 -5.828 3.317 1.00 0.00 C ATOM 130 CD1 TYR A 9 -4.044 -7.017 3.777 1.00 0.00 C ATOM 131 CD2 TYR A 9 -2.899 -5.823 2.070 1.00 0.00 C ATOM 132 CE1 TYR A 9 -3.989 -8.166 3.015 1.00 0.00 C ATOM 133 CE2 TYR A 9 -2.840 -6.966 1.300 1.00 0.00 C ATOM 134 CZ TYR A 9 -3.387 -8.136 1.777 1.00 0.00 C ATOM 135 OH TYR A 9 -3.337 -9.281 1.015 1.00 0.00 O ATOM 0 H TYR A 9 -5.958 -3.593 3.215 1.00 0.00 H new ATOM 0 HA TYR A 9 -5.064 -5.135 5.560 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -3.342 -3.714 3.501 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.763 -4.605 4.895 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.519 -7.044 4.747 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -2.469 -4.907 1.693 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -4.416 -9.085 3.388 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.368 -6.943 0.329 1.00 0.00 H new ATOM 0 HH TYR A 9 -2.880 -9.091 0.169 1.00 0.00 H new ATOM 145 N GLN A 10 -4.180 -3.017 6.740 1.00 0.00 N ATOM 146 CA GLN A 10 -3.905 -1.810 7.492 1.00 0.00 C ATOM 147 C GLN A 10 -2.398 -1.610 7.555 1.00 0.00 C ATOM 148 O GLN A 10 -1.654 -2.552 7.809 1.00 0.00 O ATOM 149 CB GLN A 10 -4.514 -1.912 8.892 1.00 0.00 C ATOM 150 CG GLN A 10 -3.985 -0.889 9.880 1.00 0.00 C ATOM 151 CD GLN A 10 -4.932 -0.657 11.044 1.00 0.00 C ATOM 152 OE1 GLN A 10 -4.890 -1.370 12.045 1.00 0.00 O ATOM 153 NE2 GLN A 10 -5.775 0.357 10.937 1.00 0.00 N ATOM 0 H GLN A 10 -3.848 -3.872 7.186 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.357 -0.948 7.001 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.595 -1.799 8.814 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.325 -2.911 9.285 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.021 -1.224 10.262 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -3.813 0.055 9.363 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -5.782 0.927 10.091 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.418 0.568 11.700 1.00 0.00 H new ATOM 162 N ALA A 11 -1.953 -0.393 7.323 1.00 0.00 N ATOM 163 CA ALA A 11 -0.534 -0.114 7.181 1.00 0.00 C ATOM 164 C ALA A 11 0.213 -0.272 8.502 1.00 0.00 C ATOM 165 O ALA A 11 -0.274 0.119 9.564 1.00 0.00 O ATOM 166 CB ALA A 11 -0.347 1.284 6.634 1.00 0.00 C ATOM 0 H ALA A 11 -2.555 0.425 7.228 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.114 -0.840 6.485 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.717 1.494 6.527 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.831 1.362 5.661 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.792 2.005 7.319 1.00 0.00 H new ATOM 172 N LEU A 12 1.393 -0.877 8.403 1.00 0.00 N ATOM 173 CA LEU A 12 2.272 -1.111 9.541 1.00 0.00 C ATOM 174 C LEU A 12 3.121 0.120 9.823 1.00 0.00 C ATOM 175 O LEU A 12 3.465 0.405 10.966 1.00 0.00 O ATOM 176 CB LEU A 12 3.198 -2.296 9.251 1.00 0.00 C ATOM 177 CG LEU A 12 2.546 -3.675 9.300 1.00 0.00 C ATOM 178 CD1 LEU A 12 3.126 -4.578 8.225 1.00 0.00 C ATOM 179 CD2 LEU A 12 2.740 -4.298 10.674 1.00 0.00 C ATOM 0 H LEU A 12 1.769 -1.222 7.520 1.00 0.00 H new ATOM 0 HA LEU A 12 1.652 -1.328 10.411 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.636 -2.157 8.263 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.018 -2.277 9.969 1.00 0.00 H new ATOM 0 HG LEU A 12 1.478 -3.560 9.114 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.649 -5.557 8.276 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.947 -4.137 7.244 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.199 -4.689 8.383 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.271 -5.282 10.697 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.805 -4.399 10.880 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.283 -3.660 11.431 1.00 0.00 H new ATOM 191 N TYR A 13 3.479 0.823 8.760 1.00 0.00 N ATOM 192 CA TYR A 13 4.336 1.996 8.854 1.00 0.00 C ATOM 193 C TYR A 13 3.906 3.014 7.812 1.00 0.00 C ATOM 194 O TYR A 13 3.133 2.695 6.908 1.00 0.00 O ATOM 195 CB TYR A 13 5.803 1.626 8.592 1.00 0.00 C ATOM 196 CG TYR A 13 6.356 0.512 9.459 1.00 0.00 C ATOM 197 CD1 TYR A 13 6.748 0.751 10.769 1.00 0.00 C ATOM 198 CD2 TYR A 13 6.498 -0.778 8.956 1.00 0.00 C ATOM 199 CE1 TYR A 13 7.264 -0.263 11.554 1.00 0.00 C ATOM 200 CE2 TYR A 13 7.012 -1.795 9.734 1.00 0.00 C ATOM 201 CZ TYR A 13 7.394 -1.534 11.032 1.00 0.00 C ATOM 202 OH TYR A 13 7.908 -2.550 11.809 1.00 0.00 O ATOM 0 H TYR A 13 3.185 0.598 7.810 1.00 0.00 H new ATOM 0 HA TYR A 13 4.245 2.407 9.859 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.906 1.335 7.547 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.416 2.515 8.737 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.648 1.744 11.181 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.201 -0.987 7.939 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.564 -0.061 12.572 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.114 -2.790 9.328 1.00 0.00 H new ATOM 0 HH TYR A 13 7.930 -3.380 11.289 1.00 0.00 H new ATOM 212 N SER A 14 4.409 4.229 7.933 1.00 0.00 N ATOM 213 CA SER A 14 4.185 5.238 6.917 1.00 0.00 C ATOM 214 C SER A 14 5.269 5.140 5.850 1.00 0.00 C ATOM 215 O SER A 14 6.449 4.993 6.171 1.00 0.00 O ATOM 216 CB SER A 14 4.179 6.632 7.538 1.00 0.00 C ATOM 217 OG SER A 14 3.156 6.743 8.509 1.00 0.00 O ATOM 0 H SER A 14 4.974 4.539 8.723 1.00 0.00 H new ATOM 0 HA SER A 14 3.212 5.065 6.457 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.146 6.835 7.997 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.032 7.381 6.760 1.00 0.00 H new ATOM 0 HG SER A 14 3.169 7.643 8.897 1.00 0.00 H new ATOM 223 N TYR A 15 4.874 5.213 4.591 1.00 0.00 N ATOM 224 CA TYR A 15 5.815 5.091 3.492 1.00 0.00 C ATOM 225 C TYR A 15 5.495 6.106 2.414 1.00 0.00 C ATOM 226 O TYR A 15 4.341 6.261 2.010 1.00 0.00 O ATOM 227 CB TYR A 15 5.768 3.682 2.904 1.00 0.00 C ATOM 228 CG TYR A 15 6.972 3.338 2.055 1.00 0.00 C ATOM 229 CD1 TYR A 15 8.214 3.124 2.639 1.00 0.00 C ATOM 230 CD2 TYR A 15 6.865 3.218 0.676 1.00 0.00 C ATOM 231 CE1 TYR A 15 9.318 2.803 1.870 1.00 0.00 C ATOM 232 CE2 TYR A 15 7.962 2.893 -0.099 1.00 0.00 C ATOM 233 CZ TYR A 15 9.187 2.687 0.502 1.00 0.00 C ATOM 234 OH TYR A 15 10.282 2.352 -0.265 1.00 0.00 O ATOM 0 H TYR A 15 3.906 5.356 4.304 1.00 0.00 H new ATOM 0 HA TYR A 15 6.818 5.281 3.875 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.690 2.961 3.717 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.867 3.580 2.299 1.00 0.00 H new ATOM 0 HD1 TYR A 15 8.319 3.210 3.710 1.00 0.00 H new ATOM 0 HD2 TYR A 15 5.909 3.381 0.201 1.00 0.00 H new ATOM 0 HE1 TYR A 15 10.278 2.644 2.339 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.861 2.801 -1.170 1.00 0.00 H new ATOM 0 HH TYR A 15 10.020 2.310 -1.208 1.00 0.00 H new ATOM 244 N ILE A 16 6.526 6.789 1.954 1.00 0.00 N ATOM 245 CA ILE A 16 6.380 7.794 0.922 1.00 0.00 C ATOM 246 C ILE A 16 6.607 7.162 -0.445 1.00 0.00 C ATOM 247 O ILE A 16 7.696 6.659 -0.728 1.00 0.00 O ATOM 248 CB ILE A 16 7.375 8.953 1.138 1.00 0.00 C ATOM 249 CG1 ILE A 16 7.115 9.637 2.484 1.00 0.00 C ATOM 250 CG2 ILE A 16 7.293 9.965 0.002 1.00 0.00 C ATOM 251 CD1 ILE A 16 5.714 10.198 2.625 1.00 0.00 C ATOM 0 H ILE A 16 7.483 6.663 2.284 1.00 0.00 H new ATOM 0 HA ILE A 16 5.369 8.198 0.973 1.00 0.00 H new ATOM 0 HB ILE A 16 8.382 8.536 1.146 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.291 8.920 3.285 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.835 10.445 2.615 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.005 10.771 0.180 1.00 0.00 H new ATOM 0 HG22 ILE A 16 7.530 9.473 -0.941 1.00 0.00 H new ATOM 0 HG23 ILE A 16 6.285 10.376 -0.047 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.606 10.666 3.603 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.539 10.940 1.846 1.00 0.00 H new ATOM 0 HD13 ILE A 16 4.987 9.391 2.527 1.00 0.00 H new ATOM 263 N PRO A 17 5.569 7.157 -1.290 1.00 0.00 N ATOM 264 CA PRO A 17 5.627 6.549 -2.622 1.00 0.00 C ATOM 265 C PRO A 17 6.703 7.180 -3.497 1.00 0.00 C ATOM 266 O PRO A 17 6.846 8.406 -3.552 1.00 0.00 O ATOM 267 CB PRO A 17 4.237 6.822 -3.205 1.00 0.00 C ATOM 268 CG PRO A 17 3.369 7.081 -2.026 1.00 0.00 C ATOM 269 CD PRO A 17 4.252 7.747 -1.016 1.00 0.00 C ATOM 0 HA PRO A 17 5.880 5.490 -2.574 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.253 7.678 -3.879 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.876 5.970 -3.781 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.526 7.719 -2.292 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.954 6.153 -1.633 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.261 8.830 -1.139 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.923 7.545 0.003 1.00 0.00 H new ATOM 277 N GLN A 18 7.455 6.330 -4.178 1.00 0.00 N ATOM 278 CA GLN A 18 8.542 6.780 -5.032 1.00 0.00 C ATOM 279 C GLN A 18 7.973 7.363 -6.309 1.00 0.00 C ATOM 280 O GLN A 18 8.532 8.287 -6.904 1.00 0.00 O ATOM 281 CB GLN A 18 9.487 5.616 -5.342 1.00 0.00 C ATOM 282 CG GLN A 18 9.998 4.893 -4.100 1.00 0.00 C ATOM 283 CD GLN A 18 10.892 5.753 -3.217 1.00 0.00 C ATOM 284 OE1 GLN A 18 10.748 6.972 -3.153 1.00 0.00 O ATOM 285 NE2 GLN A 18 11.821 5.118 -2.524 1.00 0.00 N ATOM 0 H GLN A 18 7.331 5.318 -4.155 1.00 0.00 H new ATOM 0 HA GLN A 18 9.112 7.552 -4.516 1.00 0.00 H new ATOM 0 HB2 GLN A 18 8.970 4.900 -5.981 1.00 0.00 H new ATOM 0 HB3 GLN A 18 10.339 5.992 -5.909 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.146 4.549 -3.514 1.00 0.00 H new ATOM 0 HG3 GLN A 18 10.552 4.006 -4.408 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.912 4.105 -2.602 1.00 0.00 H new ATOM 0 HE22 GLN A 18 12.447 5.641 -1.912 1.00 0.00 H new ATOM 294 N ASN A 19 6.848 6.815 -6.706 1.00 0.00 N ATOM 295 CA ASN A 19 6.089 7.319 -7.826 1.00 0.00 C ATOM 296 C ASN A 19 4.749 7.835 -7.325 1.00 0.00 C ATOM 297 O ASN A 19 4.147 7.246 -6.432 1.00 0.00 O ATOM 298 CB ASN A 19 5.870 6.204 -8.846 1.00 0.00 C ATOM 299 CG ASN A 19 7.123 5.847 -9.623 1.00 0.00 C ATOM 300 OD1 ASN A 19 7.982 6.693 -9.871 1.00 0.00 O ATOM 301 ND2 ASN A 19 7.236 4.587 -10.014 1.00 0.00 N ATOM 0 H ASN A 19 6.431 6.000 -6.257 1.00 0.00 H new ATOM 0 HA ASN A 19 6.636 8.131 -8.306 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.505 5.316 -8.330 1.00 0.00 H new ATOM 0 HB3 ASN A 19 5.092 6.509 -9.545 1.00 0.00 H new ATOM 0 HD21 ASN A 19 8.057 4.288 -10.540 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.502 3.915 -9.789 1.00 0.00 H new ATOM 308 N ASP A 20 4.281 8.933 -7.896 1.00 0.00 N ATOM 309 CA ASP A 20 3.003 9.521 -7.494 1.00 0.00 C ATOM 310 C ASP A 20 1.849 8.675 -8.017 1.00 0.00 C ATOM 311 O ASP A 20 0.685 8.919 -7.704 1.00 0.00 O ATOM 312 CB ASP A 20 2.871 10.961 -8.000 1.00 0.00 C ATOM 313 CG ASP A 20 2.799 11.052 -9.509 1.00 0.00 C ATOM 314 OD1 ASP A 20 3.861 11.173 -10.153 1.00 0.00 O ATOM 315 OD2 ASP A 20 1.683 11.017 -10.059 1.00 0.00 O ATOM 0 H ASP A 20 4.763 9.439 -8.639 1.00 0.00 H new ATOM 0 HA ASP A 20 2.969 9.541 -6.405 1.00 0.00 H new ATOM 0 HB2 ASP A 20 1.975 11.411 -7.571 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.721 11.544 -7.646 1.00 0.00 H new ATOM 320 N ASP A 21 2.194 7.677 -8.819 1.00 0.00 N ATOM 321 CA ASP A 21 1.233 6.719 -9.343 1.00 0.00 C ATOM 322 C ASP A 21 0.959 5.646 -8.296 1.00 0.00 C ATOM 323 O ASP A 21 0.112 4.768 -8.482 1.00 0.00 O ATOM 324 CB ASP A 21 1.793 6.066 -10.604 1.00 0.00 C ATOM 325 CG ASP A 21 2.341 7.076 -11.594 1.00 0.00 C ATOM 326 OD1 ASP A 21 1.575 7.558 -12.452 1.00 0.00 O ATOM 327 OD2 ASP A 21 3.547 7.388 -11.521 1.00 0.00 O ATOM 0 H ASP A 21 3.152 7.509 -9.125 1.00 0.00 H new ATOM 0 HA ASP A 21 0.305 7.237 -9.585 1.00 0.00 H new ATOM 0 HB2 ASP A 21 2.584 5.370 -10.326 1.00 0.00 H new ATOM 0 HB3 ASP A 21 1.008 5.482 -11.084 1.00 0.00 H new ATOM 332 N GLU A 22 1.704 5.723 -7.205 1.00 0.00 N ATOM 333 CA GLU A 22 1.580 4.779 -6.106 1.00 0.00 C ATOM 334 C GLU A 22 0.635 5.306 -5.034 1.00 0.00 C ATOM 335 O GLU A 22 0.135 6.429 -5.118 1.00 0.00 O ATOM 336 CB GLU A 22 2.950 4.502 -5.484 1.00 0.00 C ATOM 337 CG GLU A 22 3.856 3.638 -6.342 1.00 0.00 C ATOM 338 CD GLU A 22 5.240 3.483 -5.748 1.00 0.00 C ATOM 339 OE1 GLU A 22 6.020 4.459 -5.780 1.00 0.00 O ATOM 340 OE2 GLU A 22 5.558 2.382 -5.254 1.00 0.00 O ATOM 0 H GLU A 22 2.412 6.442 -7.056 1.00 0.00 H new ATOM 0 HA GLU A 22 1.170 3.853 -6.509 1.00 0.00 H new ATOM 0 HB2 GLU A 22 3.448 5.452 -5.291 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.808 4.015 -4.520 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.404 2.654 -6.465 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.938 4.078 -7.336 1.00 0.00 H new ATOM 347 N LEU A 23 0.397 4.480 -4.030 1.00 0.00 N ATOM 348 CA LEU A 23 -0.500 4.824 -2.948 1.00 0.00 C ATOM 349 C LEU A 23 0.304 5.211 -1.719 1.00 0.00 C ATOM 350 O LEU A 23 1.298 4.563 -1.387 1.00 0.00 O ATOM 351 CB LEU A 23 -1.427 3.638 -2.640 1.00 0.00 C ATOM 352 CG LEU A 23 -2.798 4.007 -2.070 1.00 0.00 C ATOM 353 CD1 LEU A 23 -2.693 4.484 -0.634 1.00 0.00 C ATOM 354 CD2 LEU A 23 -3.435 5.071 -2.937 1.00 0.00 C ATOM 0 H LEU A 23 0.820 3.556 -3.945 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.115 5.674 -3.243 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.575 3.067 -3.557 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.923 2.979 -1.932 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.424 3.114 -2.071 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.685 4.738 -0.261 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.265 3.693 -0.018 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.053 5.365 -0.589 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.412 5.334 -2.531 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.799 5.956 -2.954 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.554 4.691 -3.951 1.00 0.00 H new ATOM 366 N GLU A 24 -0.139 6.261 -1.045 1.00 0.00 N ATOM 367 CA GLU A 24 0.538 6.752 0.142 1.00 0.00 C ATOM 368 C GLU A 24 0.243 5.867 1.337 1.00 0.00 C ATOM 369 O GLU A 24 -0.905 5.736 1.758 1.00 0.00 O ATOM 370 CB GLU A 24 0.105 8.180 0.459 1.00 0.00 C ATOM 371 CG GLU A 24 1.159 9.212 0.130 1.00 0.00 C ATOM 372 CD GLU A 24 0.767 10.602 0.586 1.00 0.00 C ATOM 373 OE1 GLU A 24 0.232 10.739 1.708 1.00 0.00 O ATOM 374 OE2 GLU A 24 1.002 11.569 -0.168 1.00 0.00 O ATOM 0 H GLU A 24 -0.971 6.792 -1.303 1.00 0.00 H new ATOM 0 HA GLU A 24 1.609 6.736 -0.060 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.804 8.409 -0.098 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.144 8.250 1.518 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.100 8.930 0.602 1.00 0.00 H new ATOM 0 HG3 GLU A 24 1.332 9.221 -0.946 1.00 0.00 H new ATOM 381 N LEU A 25 1.283 5.264 1.879 1.00 0.00 N ATOM 382 CA LEU A 25 1.134 4.411 3.034 1.00 0.00 C ATOM 383 C LEU A 25 1.394 5.212 4.291 1.00 0.00 C ATOM 384 O LEU A 25 2.361 5.964 4.367 1.00 0.00 O ATOM 385 CB LEU A 25 2.095 3.230 2.941 1.00 0.00 C ATOM 386 CG LEU A 25 1.864 2.316 1.735 1.00 0.00 C ATOM 387 CD1 LEU A 25 2.937 1.246 1.663 1.00 0.00 C ATOM 388 CD2 LEU A 25 0.481 1.682 1.804 1.00 0.00 C ATOM 0 H LEU A 25 2.239 5.351 1.535 1.00 0.00 H new ATOM 0 HA LEU A 25 0.116 4.022 3.068 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.116 3.611 2.902 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.011 2.637 3.852 1.00 0.00 H new ATOM 0 HG LEU A 25 1.921 2.920 0.830 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.756 0.606 0.799 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.915 1.717 1.566 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.912 0.644 2.572 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.334 1.035 0.939 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.396 1.092 2.717 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.278 2.464 1.806 1.00 0.00 H new ATOM 400 N ARG A 26 0.518 5.083 5.260 1.00 0.00 N ATOM 401 CA ARG A 26 0.679 5.791 6.509 1.00 0.00 C ATOM 402 C ARG A 26 0.305 4.881 7.653 1.00 0.00 C ATOM 403 O ARG A 26 -0.638 4.103 7.548 1.00 0.00 O ATOM 404 CB ARG A 26 -0.186 7.043 6.513 1.00 0.00 C ATOM 405 CG ARG A 26 0.365 8.163 7.376 1.00 0.00 C ATOM 406 CD ARG A 26 -0.407 9.446 7.144 1.00 0.00 C ATOM 407 NE ARG A 26 0.342 10.628 7.557 1.00 0.00 N ATOM 408 CZ ARG A 26 0.663 11.618 6.726 1.00 0.00 C ATOM 409 NH1 ARG A 26 0.333 11.539 5.441 1.00 0.00 N ATOM 410 NH2 ARG A 26 1.325 12.674 7.174 1.00 0.00 N ATOM 0 H ARG A 26 -0.313 4.495 5.208 1.00 0.00 H new ATOM 0 HA ARG A 26 1.719 6.094 6.625 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.292 7.404 5.490 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.184 6.783 6.865 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.305 7.882 8.427 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.419 8.320 7.147 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.658 9.530 6.087 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -1.348 9.405 7.693 1.00 0.00 H new ATOM 0 HE ARG A 26 0.635 10.700 8.531 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -0.166 10.721 5.092 1.00 0.00 H new ATOM 0 HH12 ARG A 26 0.578 12.297 4.804 1.00 0.00 H new ATOM 0 HH21 ARG A 26 1.590 12.730 8.157 1.00 0.00 H new ATOM 0 HH22 ARG A 26 1.570 13.431 6.536 1.00 0.00 H new ATOM 424 N ASP A 27 1.054 4.986 8.732 1.00 0.00 N ATOM 425 CA ASP A 27 0.865 4.142 9.910 1.00 0.00 C ATOM 426 C ASP A 27 -0.591 4.132 10.367 1.00 0.00 C ATOM 427 O ASP A 27 -1.098 5.122 10.896 1.00 0.00 O ATOM 428 CB ASP A 27 1.772 4.623 11.044 1.00 0.00 C ATOM 429 CG ASP A 27 1.518 3.904 12.359 1.00 0.00 C ATOM 430 OD1 ASP A 27 1.919 2.731 12.490 1.00 0.00 O ATOM 431 OD2 ASP A 27 0.941 4.525 13.277 1.00 0.00 O ATOM 0 H ASP A 27 1.815 5.659 8.824 1.00 0.00 H new ATOM 0 HA ASP A 27 1.132 3.121 9.639 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.813 4.480 10.754 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.626 5.693 11.188 1.00 0.00 H new ATOM 436 N GLY A 28 -1.258 3.010 10.133 1.00 0.00 N ATOM 437 CA GLY A 28 -2.630 2.850 10.562 1.00 0.00 C ATOM 438 C GLY A 28 -3.648 3.033 9.448 1.00 0.00 C ATOM 439 O GLY A 28 -4.822 2.711 9.630 1.00 0.00 O ATOM 0 H GLY A 28 -0.867 2.202 9.649 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.752 1.856 10.993 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.839 3.569 11.354 1.00 0.00 H new ATOM 443 N ASP A 29 -3.222 3.534 8.294 1.00 0.00 N ATOM 444 CA ASP A 29 -4.149 3.743 7.180 1.00 0.00 C ATOM 445 C ASP A 29 -4.548 2.406 6.569 1.00 0.00 C ATOM 446 O ASP A 29 -3.786 1.441 6.615 1.00 0.00 O ATOM 447 CB ASP A 29 -3.543 4.656 6.107 1.00 0.00 C ATOM 448 CG ASP A 29 -4.558 5.052 5.044 1.00 0.00 C ATOM 449 OD1 ASP A 29 -5.762 5.134 5.374 1.00 0.00 O ATOM 450 OD2 ASP A 29 -4.161 5.274 3.879 1.00 0.00 O ATOM 0 H ASP A 29 -2.256 3.801 8.103 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.038 4.236 7.574 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.146 5.554 6.580 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -2.703 4.148 5.633 1.00 0.00 H new ATOM 455 N ILE A 30 -5.753 2.342 6.028 1.00 0.00 N ATOM 456 CA ILE A 30 -6.263 1.111 5.460 1.00 0.00 C ATOM 457 C ILE A 30 -6.297 1.178 3.944 1.00 0.00 C ATOM 458 O ILE A 30 -6.707 2.177 3.361 1.00 0.00 O ATOM 459 CB ILE A 30 -7.672 0.782 5.996 1.00 0.00 C ATOM 460 CG1 ILE A 30 -7.593 0.389 7.460 1.00 0.00 C ATOM 461 CG2 ILE A 30 -8.328 -0.325 5.196 1.00 0.00 C ATOM 462 CD1 ILE A 30 -7.642 1.564 8.408 1.00 0.00 C ATOM 0 H ILE A 30 -6.396 3.132 5.971 1.00 0.00 H new ATOM 0 HA ILE A 30 -5.582 0.316 5.763 1.00 0.00 H new ATOM 0 HB ILE A 30 -8.286 1.677 5.893 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -8.416 -0.287 7.690 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -6.669 -0.165 7.629 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -9.319 -0.530 5.602 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -8.420 -0.016 4.155 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -7.718 -1.227 5.255 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -7.581 1.205 9.435 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.803 2.230 8.206 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -8.577 2.106 8.268 1.00 0.00 H new ATOM 474 N VAL A 31 -5.851 0.106 3.318 1.00 0.00 N ATOM 475 CA VAL A 31 -5.860 0.001 1.867 1.00 0.00 C ATOM 476 C VAL A 31 -6.492 -1.315 1.424 1.00 0.00 C ATOM 477 O VAL A 31 -6.132 -2.384 1.920 1.00 0.00 O ATOM 478 CB VAL A 31 -4.436 0.122 1.278 1.00 0.00 C ATOM 479 CG1 VAL A 31 -4.422 -0.240 -0.200 1.00 0.00 C ATOM 480 CG2 VAL A 31 -3.899 1.529 1.470 1.00 0.00 C ATOM 0 H VAL A 31 -5.474 -0.713 3.795 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.457 0.830 1.488 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.794 -0.580 1.811 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.408 -0.146 -0.588 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.765 -1.267 -0.326 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.083 0.433 -0.746 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -2.896 1.596 1.049 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.553 2.240 0.965 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.863 1.763 2.534 1.00 0.00 H new ATOM 490 N ASP A 32 -7.449 -1.225 0.511 1.00 0.00 N ATOM 491 CA ASP A 32 -8.051 -2.410 -0.095 1.00 0.00 C ATOM 492 C ASP A 32 -7.272 -2.796 -1.332 1.00 0.00 C ATOM 493 O ASP A 32 -7.133 -1.995 -2.253 1.00 0.00 O ATOM 494 CB ASP A 32 -9.497 -2.148 -0.497 1.00 0.00 C ATOM 495 CG ASP A 32 -10.146 -3.359 -1.149 1.00 0.00 C ATOM 496 OD1 ASP A 32 -10.219 -4.419 -0.501 1.00 0.00 O ATOM 497 OD2 ASP A 32 -10.582 -3.253 -2.317 1.00 0.00 O ATOM 0 H ASP A 32 -7.828 -0.341 0.171 1.00 0.00 H new ATOM 0 HA ASP A 32 -8.027 -3.213 0.641 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -10.070 -1.863 0.385 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -9.532 -1.305 -1.187 1.00 0.00 H new ATOM 502 N VAL A 33 -6.755 -4.006 -1.352 1.00 0.00 N ATOM 503 CA VAL A 33 -5.978 -4.467 -2.484 1.00 0.00 C ATOM 504 C VAL A 33 -6.863 -5.197 -3.489 1.00 0.00 C ATOM 505 O VAL A 33 -7.554 -6.162 -3.157 1.00 0.00 O ATOM 506 CB VAL A 33 -4.797 -5.366 -2.035 1.00 0.00 C ATOM 507 CG1 VAL A 33 -5.260 -6.521 -1.164 1.00 0.00 C ATOM 508 CG2 VAL A 33 -4.016 -5.880 -3.233 1.00 0.00 C ATOM 0 H VAL A 33 -6.858 -4.687 -0.600 1.00 0.00 H new ATOM 0 HA VAL A 33 -5.557 -3.589 -2.973 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.136 -4.745 -1.431 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -4.400 -7.124 -0.873 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -5.749 -6.130 -0.271 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.964 -7.138 -1.722 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.194 -6.508 -2.889 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.676 -6.465 -3.874 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.617 -5.036 -3.797 1.00 0.00 H new ATOM 518 N MET A 34 -6.835 -4.716 -4.720 1.00 0.00 N ATOM 519 CA MET A 34 -7.652 -5.280 -5.780 1.00 0.00 C ATOM 520 C MET A 34 -6.833 -6.221 -6.653 1.00 0.00 C ATOM 521 O MET A 34 -7.327 -7.249 -7.112 1.00 0.00 O ATOM 522 CB MET A 34 -8.252 -4.170 -6.645 1.00 0.00 C ATOM 523 CG MET A 34 -7.211 -3.333 -7.364 1.00 0.00 C ATOM 524 SD MET A 34 -7.795 -2.696 -8.944 1.00 0.00 S ATOM 525 CE MET A 34 -7.693 -4.187 -9.929 1.00 0.00 C ATOM 0 H MET A 34 -6.252 -3.932 -5.011 1.00 0.00 H new ATOM 0 HA MET A 34 -8.459 -5.845 -5.314 1.00 0.00 H new ATOM 0 HB2 MET A 34 -8.920 -4.616 -7.382 1.00 0.00 H new ATOM 0 HB3 MET A 34 -8.859 -3.519 -6.016 1.00 0.00 H new ATOM 0 HG2 MET A 34 -6.920 -2.498 -6.727 1.00 0.00 H new ATOM 0 HG3 MET A 34 -6.318 -3.936 -7.528 1.00 0.00 H new ATOM 0 HE1 MET A 34 -7.111 -3.989 -10.829 1.00 0.00 H new ATOM 0 HE2 MET A 34 -7.209 -4.973 -9.350 1.00 0.00 H new ATOM 0 HE3 MET A 34 -8.697 -4.508 -10.209 1.00 0.00 H new ATOM 535 N GLU A 35 -5.578 -5.864 -6.877 1.00 0.00 N ATOM 536 CA GLU A 35 -4.707 -6.644 -7.733 1.00 0.00 C ATOM 537 C GLU A 35 -3.368 -6.881 -7.053 1.00 0.00 C ATOM 538 O GLU A 35 -2.926 -6.086 -6.225 1.00 0.00 O ATOM 539 CB GLU A 35 -4.537 -5.940 -9.084 1.00 0.00 C ATOM 540 CG GLU A 35 -3.168 -6.120 -9.712 1.00 0.00 C ATOM 541 CD GLU A 35 -3.099 -5.602 -11.129 1.00 0.00 C ATOM 542 OE1 GLU A 35 -3.838 -4.650 -11.462 1.00 0.00 O ATOM 543 OE2 GLU A 35 -2.296 -6.139 -11.918 1.00 0.00 O ATOM 0 H GLU A 35 -5.141 -5.035 -6.474 1.00 0.00 H new ATOM 0 HA GLU A 35 -5.159 -7.619 -7.914 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -5.293 -6.315 -9.774 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -4.726 -4.875 -8.952 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -2.425 -5.603 -9.105 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -2.906 -7.178 -9.704 1.00 0.00 H new ATOM 550 N LYS A 36 -2.739 -7.980 -7.404 1.00 0.00 N ATOM 551 CA LYS A 36 -1.484 -8.371 -6.796 1.00 0.00 C ATOM 552 C LYS A 36 -0.416 -8.608 -7.850 1.00 0.00 C ATOM 553 O LYS A 36 -0.632 -9.340 -8.817 1.00 0.00 O ATOM 554 CB LYS A 36 -1.660 -9.645 -5.974 1.00 0.00 C ATOM 555 CG LYS A 36 -2.556 -9.484 -4.759 1.00 0.00 C ATOM 556 CD LYS A 36 -2.712 -10.807 -4.033 1.00 0.00 C ATOM 557 CE LYS A 36 -3.561 -10.671 -2.784 1.00 0.00 C ATOM 558 NZ LYS A 36 -3.777 -11.983 -2.119 1.00 0.00 N ATOM 0 H LYS A 36 -3.080 -8.626 -8.116 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.169 -7.555 -6.145 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -2.073 -10.423 -6.615 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -0.680 -9.990 -5.645 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -2.133 -8.740 -4.084 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -3.534 -9.115 -5.068 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -3.166 -11.537 -4.703 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -1.728 -11.191 -3.763 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -3.077 -9.986 -2.088 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -4.524 -10.233 -3.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -4.362 -11.849 -1.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -4.261 -12.629 -2.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -2.859 -12.390 -1.847 1.00 0.00 H new ATOM 572 N CYS A 37 0.729 -7.979 -7.670 1.00 0.00 N ATOM 573 CA CYS A 37 1.888 -8.306 -8.470 1.00 0.00 C ATOM 574 C CYS A 37 2.643 -9.434 -7.790 1.00 0.00 C ATOM 575 O CYS A 37 2.914 -9.374 -6.591 1.00 0.00 O ATOM 576 CB CYS A 37 2.806 -7.099 -8.626 1.00 0.00 C ATOM 577 SG CYS A 37 1.970 -5.603 -9.209 1.00 0.00 S ATOM 0 H CYS A 37 0.879 -7.243 -6.980 1.00 0.00 H new ATOM 0 HA CYS A 37 1.559 -8.610 -9.464 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.277 -6.888 -7.666 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.604 -7.351 -9.324 1.00 0.00 H new ATOM 0 HG CYS A 37 2.832 -4.635 -9.307 1.00 0.00 H new ATOM 583 N ASP A 38 2.981 -10.457 -8.557 1.00 0.00 N ATOM 584 CA ASP A 38 3.700 -11.614 -8.032 1.00 0.00 C ATOM 585 C ASP A 38 5.095 -11.228 -7.546 1.00 0.00 C ATOM 586 O ASP A 38 5.826 -12.060 -7.012 1.00 0.00 O ATOM 587 CB ASP A 38 3.797 -12.708 -9.099 1.00 0.00 C ATOM 588 CG ASP A 38 4.647 -12.298 -10.284 1.00 0.00 C ATOM 589 OD1 ASP A 38 4.204 -11.432 -11.068 1.00 0.00 O ATOM 590 OD2 ASP A 38 5.762 -12.836 -10.439 1.00 0.00 O ATOM 0 H ASP A 38 2.769 -10.513 -9.553 1.00 0.00 H new ATOM 0 HA ASP A 38 3.140 -11.997 -7.179 1.00 0.00 H new ATOM 0 HB2 ASP A 38 4.216 -13.609 -8.652 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.795 -12.960 -9.446 1.00 0.00 H new ATOM 595 N ASP A 39 5.465 -9.965 -7.735 1.00 0.00 N ATOM 596 CA ASP A 39 6.757 -9.480 -7.281 1.00 0.00 C ATOM 597 C ASP A 39 6.670 -8.954 -5.846 1.00 0.00 C ATOM 598 O ASP A 39 7.694 -8.689 -5.214 1.00 0.00 O ATOM 599 CB ASP A 39 7.266 -8.382 -8.216 1.00 0.00 C ATOM 600 CG ASP A 39 8.721 -8.035 -7.970 1.00 0.00 C ATOM 601 OD1 ASP A 39 9.579 -8.934 -8.101 1.00 0.00 O ATOM 602 OD2 ASP A 39 9.017 -6.865 -7.656 1.00 0.00 O ATOM 0 H ASP A 39 4.888 -9.263 -8.198 1.00 0.00 H new ATOM 0 HA ASP A 39 7.459 -10.313 -7.296 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.143 -8.705 -9.250 1.00 0.00 H new ATOM 0 HB3 ASP A 39 6.656 -7.488 -8.086 1.00 0.00 H new ATOM 607 N GLY A 40 5.452 -8.815 -5.320 1.00 0.00 N ATOM 608 CA GLY A 40 5.301 -8.507 -3.907 1.00 0.00 C ATOM 609 C GLY A 40 4.556 -7.214 -3.659 1.00 0.00 C ATOM 610 O GLY A 40 3.970 -7.020 -2.594 1.00 0.00 O ATOM 0 H GLY A 40 4.579 -8.909 -5.840 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.771 -9.324 -3.417 1.00 0.00 H new ATOM 0 HA3 GLY A 40 6.287 -8.445 -3.447 1.00 0.00 H new ATOM 614 N TRP A 41 4.586 -6.317 -4.628 1.00 0.00 N ATOM 615 CA TRP A 41 3.869 -5.059 -4.505 1.00 0.00 C ATOM 616 C TRP A 41 2.444 -5.256 -5.004 1.00 0.00 C ATOM 617 O TRP A 41 2.205 -6.080 -5.883 1.00 0.00 O ATOM 618 CB TRP A 41 4.576 -3.953 -5.291 1.00 0.00 C ATOM 619 CG TRP A 41 6.079 -3.982 -5.183 1.00 0.00 C ATOM 620 CD1 TRP A 41 6.954 -3.822 -6.215 1.00 0.00 C ATOM 621 CD2 TRP A 41 6.886 -4.198 -4.004 1.00 0.00 C ATOM 622 NE1 TRP A 41 8.246 -3.914 -5.764 1.00 0.00 N ATOM 623 CE2 TRP A 41 8.234 -4.144 -4.415 1.00 0.00 C ATOM 624 CE3 TRP A 41 6.609 -4.425 -2.644 1.00 0.00 C ATOM 625 CZ2 TRP A 41 9.293 -4.308 -3.528 1.00 0.00 C ATOM 626 CZ3 TRP A 41 7.665 -4.590 -1.768 1.00 0.00 C ATOM 627 CH2 TRP A 41 8.992 -4.529 -2.212 1.00 0.00 C ATOM 0 H TRP A 41 5.095 -6.434 -5.504 1.00 0.00 H new ATOM 0 HA TRP A 41 3.847 -4.752 -3.459 1.00 0.00 H new ATOM 0 HB2 TRP A 41 4.297 -4.034 -6.342 1.00 0.00 H new ATOM 0 HB3 TRP A 41 4.216 -2.986 -4.939 1.00 0.00 H new ATOM 0 HD1 TRP A 41 6.670 -3.647 -7.242 1.00 0.00 H new ATOM 0 HE1 TRP A 41 9.082 -3.825 -6.342 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.589 -4.470 -2.291 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 10.318 -4.262 -3.867 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.463 -4.769 -0.722 1.00 0.00 H new ATOM 0 HH2 TRP A 41 9.794 -4.659 -1.501 1.00 0.00 H new ATOM 638 N PHE A 42 1.498 -4.531 -4.438 1.00 0.00 N ATOM 639 CA PHE A 42 0.098 -4.775 -4.714 1.00 0.00 C ATOM 640 C PHE A 42 -0.595 -3.510 -5.208 1.00 0.00 C ATOM 641 O PHE A 42 -0.056 -2.414 -5.096 1.00 0.00 O ATOM 642 CB PHE A 42 -0.590 -5.289 -3.451 1.00 0.00 C ATOM 643 CG PHE A 42 -0.007 -6.566 -2.900 1.00 0.00 C ATOM 644 CD1 PHE A 42 0.480 -7.558 -3.743 1.00 0.00 C ATOM 645 CD2 PHE A 42 0.042 -6.777 -1.531 1.00 0.00 C ATOM 646 CE1 PHE A 42 1.004 -8.729 -3.228 1.00 0.00 C ATOM 647 CE2 PHE A 42 0.566 -7.945 -1.012 1.00 0.00 C ATOM 648 CZ PHE A 42 1.048 -8.922 -1.862 1.00 0.00 C ATOM 0 H PHE A 42 1.675 -3.768 -3.784 1.00 0.00 H new ATOM 0 HA PHE A 42 0.028 -5.526 -5.501 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -0.535 -4.518 -2.683 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.646 -5.450 -3.667 1.00 0.00 H new ATOM 0 HD1 PHE A 42 0.449 -7.412 -4.813 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.335 -6.018 -0.861 1.00 0.00 H new ATOM 0 HE1 PHE A 42 1.379 -9.492 -3.894 1.00 0.00 H new ATOM 0 HE2 PHE A 42 0.599 -8.094 0.057 1.00 0.00 H new ATOM 0 HZ PHE A 42 1.459 -9.836 -1.458 1.00 0.00 H new ATOM 658 N VAL A 43 -1.781 -3.675 -5.769 1.00 0.00 N ATOM 659 CA VAL A 43 -2.579 -2.550 -6.228 1.00 0.00 C ATOM 660 C VAL A 43 -3.809 -2.387 -5.351 1.00 0.00 C ATOM 661 O VAL A 43 -4.561 -3.337 -5.139 1.00 0.00 O ATOM 662 CB VAL A 43 -2.993 -2.712 -7.707 1.00 0.00 C ATOM 663 CG1 VAL A 43 -4.263 -1.942 -8.021 1.00 0.00 C ATOM 664 CG2 VAL A 43 -1.884 -2.200 -8.582 1.00 0.00 C ATOM 0 H VAL A 43 -2.216 -4.586 -5.919 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.964 -1.653 -6.153 1.00 0.00 H new ATOM 0 HB VAL A 43 -3.181 -3.769 -7.894 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.522 -2.080 -9.071 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -5.076 -2.310 -7.395 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.104 -0.882 -7.823 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -2.166 -2.310 -9.629 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.704 -1.147 -8.363 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.976 -2.771 -8.389 1.00 0.00 H new ATOM 674 N GLY A 44 -4.011 -1.178 -4.861 1.00 0.00 N ATOM 675 CA GLY A 44 -5.042 -0.948 -3.872 1.00 0.00 C ATOM 676 C GLY A 44 -5.557 0.477 -3.863 1.00 0.00 C ATOM 677 O GLY A 44 -5.145 1.307 -4.678 1.00 0.00 O ATOM 0 H GLY A 44 -3.480 -0.349 -5.129 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -5.874 -1.626 -4.060 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -4.649 -1.191 -2.885 1.00 0.00 H new ATOM 681 N THR A 45 -6.464 0.754 -2.940 1.00 0.00 N ATOM 682 CA THR A 45 -7.015 2.083 -2.761 1.00 0.00 C ATOM 683 C THR A 45 -6.979 2.464 -1.289 1.00 0.00 C ATOM 684 O THR A 45 -7.218 1.625 -0.418 1.00 0.00 O ATOM 685 CB THR A 45 -8.465 2.155 -3.268 1.00 0.00 C ATOM 686 OG1 THR A 45 -8.497 1.894 -4.673 1.00 0.00 O ATOM 687 CG2 THR A 45 -9.092 3.515 -2.986 1.00 0.00 C ATOM 0 H THR A 45 -6.838 0.060 -2.293 1.00 0.00 H new ATOM 0 HA THR A 45 -6.409 2.780 -3.340 1.00 0.00 H new ATOM 0 HB THR A 45 -9.044 1.401 -2.735 1.00 0.00 H new ATOM 0 HG1 THR A 45 -9.422 1.939 -4.993 1.00 0.00 H new ATOM 0 HG21 THR A 45 -10.116 3.528 -3.359 1.00 0.00 H new ATOM 0 HG22 THR A 45 -9.094 3.699 -1.912 1.00 0.00 H new ATOM 0 HG23 THR A 45 -8.514 4.293 -3.486 1.00 0.00 H new ATOM 695 N SER A 46 -6.679 3.721 -1.021 1.00 0.00 N ATOM 696 CA SER A 46 -6.616 4.215 0.339 1.00 0.00 C ATOM 697 C SER A 46 -8.021 4.419 0.885 1.00 0.00 C ATOM 698 O SER A 46 -8.882 4.990 0.222 1.00 0.00 O ATOM 699 CB SER A 46 -5.839 5.529 0.393 1.00 0.00 C ATOM 700 OG SER A 46 -5.850 6.074 1.705 1.00 0.00 O ATOM 0 H SER A 46 -6.474 4.422 -1.733 1.00 0.00 H new ATOM 0 HA SER A 46 -6.099 3.478 0.953 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.810 5.361 0.074 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.276 6.243 -0.305 1.00 0.00 H new ATOM 0 HG SER A 46 -5.164 5.632 2.248 1.00 0.00 H new ATOM 706 N ARG A 47 -8.249 3.919 2.082 1.00 0.00 N ATOM 707 CA ARG A 47 -9.523 4.073 2.762 1.00 0.00 C ATOM 708 C ARG A 47 -9.712 5.517 3.217 1.00 0.00 C ATOM 709 O ARG A 47 -10.837 6.002 3.325 1.00 0.00 O ATOM 710 CB ARG A 47 -9.556 3.136 3.969 1.00 0.00 C ATOM 711 CG ARG A 47 -10.920 2.978 4.613 1.00 0.00 C ATOM 712 CD ARG A 47 -10.798 2.253 5.940 1.00 0.00 C ATOM 713 NE ARG A 47 -12.099 1.910 6.513 1.00 0.00 N ATOM 714 CZ ARG A 47 -12.309 0.875 7.324 1.00 0.00 C ATOM 715 NH1 ARG A 47 -11.307 0.062 7.645 1.00 0.00 N ATOM 716 NH2 ARG A 47 -13.522 0.649 7.812 1.00 0.00 N ATOM 0 H ARG A 47 -7.556 3.393 2.614 1.00 0.00 H new ATOM 0 HA ARG A 47 -10.332 3.822 2.077 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -9.200 2.154 3.659 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -8.856 3.506 4.718 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -11.372 3.958 4.767 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -11.581 2.423 3.948 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -10.215 1.343 5.801 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -10.249 2.879 6.643 1.00 0.00 H new ATOM 0 HE ARG A 47 -12.896 2.501 6.276 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -10.374 0.230 7.270 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -11.472 -0.730 8.267 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -14.294 1.268 7.566 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -13.682 -0.144 8.433 1.00 0.00 H new ATOM 730 N ARG A 48 -8.600 6.197 3.473 1.00 0.00 N ATOM 731 CA ARG A 48 -8.633 7.542 4.029 1.00 0.00 C ATOM 732 C ARG A 48 -8.772 8.599 2.941 1.00 0.00 C ATOM 733 O ARG A 48 -9.642 9.468 3.009 1.00 0.00 O ATOM 734 CB ARG A 48 -7.349 7.792 4.816 1.00 0.00 C ATOM 735 CG ARG A 48 -7.324 9.111 5.552 1.00 0.00 C ATOM 736 CD ARG A 48 -5.988 9.316 6.231 1.00 0.00 C ATOM 737 NE ARG A 48 -5.741 8.319 7.272 1.00 0.00 N ATOM 738 CZ ARG A 48 -4.591 8.208 7.931 1.00 0.00 C ATOM 739 NH1 ARG A 48 -3.571 8.995 7.634 1.00 0.00 N ATOM 740 NH2 ARG A 48 -4.451 7.297 8.884 1.00 0.00 N ATOM 0 H ARG A 48 -7.661 5.836 3.303 1.00 0.00 H new ATOM 0 HA ARG A 48 -9.502 7.617 4.682 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -7.213 6.984 5.535 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -6.502 7.754 4.131 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -7.512 9.927 4.854 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -8.123 9.135 6.294 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -5.193 9.267 5.487 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -5.954 10.313 6.669 1.00 0.00 H new ATOM 0 HE ARG A 48 -6.494 7.672 7.506 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -3.663 9.693 6.896 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -2.692 8.905 8.143 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -5.227 6.677 9.115 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -3.567 7.216 9.386 1.00 0.00 H new ATOM 754 N THR A 49 -7.926 8.515 1.929 1.00 0.00 N ATOM 755 CA THR A 49 -7.888 9.541 0.897 1.00 0.00 C ATOM 756 C THR A 49 -8.424 9.022 -0.441 1.00 0.00 C ATOM 757 O THR A 49 -8.484 9.752 -1.427 1.00 0.00 O ATOM 758 CB THR A 49 -6.457 10.130 0.762 1.00 0.00 C ATOM 759 OG1 THR A 49 -6.293 10.841 -0.472 1.00 0.00 O ATOM 760 CG2 THR A 49 -5.401 9.043 0.886 1.00 0.00 C ATOM 0 H THR A 49 -7.260 7.754 1.798 1.00 0.00 H new ATOM 0 HA THR A 49 -8.552 10.350 1.203 1.00 0.00 H new ATOM 0 HB THR A 49 -6.324 10.837 1.581 1.00 0.00 H new ATOM 0 HG1 THR A 49 -7.162 10.933 -0.915 1.00 0.00 H new ATOM 0 HG21 THR A 49 -4.410 9.486 0.787 1.00 0.00 H new ATOM 0 HG22 THR A 49 -5.488 8.561 1.860 1.00 0.00 H new ATOM 0 HG23 THR A 49 -5.547 8.302 0.100 1.00 0.00 H new ATOM 768 N LYS A 50 -8.816 7.745 -0.453 1.00 0.00 N ATOM 769 CA LYS A 50 -9.548 7.142 -1.568 1.00 0.00 C ATOM 770 C LYS A 50 -8.805 7.285 -2.890 1.00 0.00 C ATOM 771 O LYS A 50 -9.414 7.483 -3.938 1.00 0.00 O ATOM 772 CB LYS A 50 -10.950 7.741 -1.690 1.00 0.00 C ATOM 773 CG LYS A 50 -11.782 7.669 -0.409 1.00 0.00 C ATOM 774 CD LYS A 50 -11.797 6.277 0.215 1.00 0.00 C ATOM 775 CE LYS A 50 -12.163 5.208 -0.797 1.00 0.00 C ATOM 776 NZ LYS A 50 -12.420 3.888 -0.160 1.00 0.00 N ATOM 0 H LYS A 50 -8.633 7.098 0.314 1.00 0.00 H new ATOM 0 HA LYS A 50 -9.632 6.078 -1.348 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -10.861 8.784 -1.993 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -11.485 7.223 -2.486 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -11.386 8.381 0.315 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -12.805 7.973 -0.629 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -10.816 6.057 0.636 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -12.510 6.256 1.039 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -13.050 5.521 -1.348 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -11.356 5.107 -1.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -12.683 3.195 -0.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -11.561 3.566 0.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -13.196 3.979 0.526 1.00 0.00 H new ATOM 790 N GLN A 51 -7.490 7.172 -2.838 1.00 0.00 N ATOM 791 CA GLN A 51 -6.688 7.226 -4.044 1.00 0.00 C ATOM 792 C GLN A 51 -6.388 5.815 -4.514 1.00 0.00 C ATOM 793 O GLN A 51 -6.401 4.879 -3.716 1.00 0.00 O ATOM 794 CB GLN A 51 -5.390 8.013 -3.829 1.00 0.00 C ATOM 795 CG GLN A 51 -4.856 7.986 -2.408 1.00 0.00 C ATOM 796 CD GLN A 51 -3.485 8.634 -2.286 1.00 0.00 C ATOM 797 OE1 GLN A 51 -3.127 9.160 -1.238 1.00 0.00 O ATOM 798 NE2 GLN A 51 -2.705 8.594 -3.358 1.00 0.00 N ATOM 0 H GLN A 51 -6.958 7.043 -1.977 1.00 0.00 H new ATOM 0 HA GLN A 51 -7.257 7.752 -4.811 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -4.626 7.615 -4.497 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.558 9.050 -4.119 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -5.557 8.501 -1.751 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -4.797 6.953 -2.065 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -3.036 8.148 -4.213 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -1.774 9.009 -3.327 1.00 0.00 H new ATOM 807 N PHE A 52 -6.115 5.667 -5.796 1.00 0.00 N ATOM 808 CA PHE A 52 -5.927 4.351 -6.386 1.00 0.00 C ATOM 809 C PHE A 52 -4.583 4.254 -7.097 1.00 0.00 C ATOM 810 O PHE A 52 -4.190 5.151 -7.843 1.00 0.00 O ATOM 811 CB PHE A 52 -7.073 4.051 -7.360 1.00 0.00 C ATOM 812 CG PHE A 52 -6.838 2.850 -8.233 1.00 0.00 C ATOM 813 CD1 PHE A 52 -6.786 1.575 -7.694 1.00 0.00 C ATOM 814 CD2 PHE A 52 -6.663 3.006 -9.597 1.00 0.00 C ATOM 815 CE1 PHE A 52 -6.567 0.480 -8.504 1.00 0.00 C ATOM 816 CE2 PHE A 52 -6.443 1.914 -10.411 1.00 0.00 C ATOM 817 CZ PHE A 52 -6.395 0.649 -9.863 1.00 0.00 C ATOM 0 H PHE A 52 -6.018 6.442 -6.452 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.933 3.610 -5.587 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -7.989 3.899 -6.790 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -7.234 4.922 -7.995 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -6.918 1.437 -6.631 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -6.699 3.995 -10.030 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -6.530 -0.510 -8.074 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -6.309 2.049 -11.474 1.00 0.00 H new ATOM 0 HZ PHE A 52 -6.223 -0.208 -10.497 1.00 0.00 H new ATOM 827 N GLY A 53 -3.885 3.158 -6.856 1.00 0.00 N ATOM 828 CA GLY A 53 -2.616 2.924 -7.500 1.00 0.00 C ATOM 829 C GLY A 53 -1.942 1.687 -6.973 1.00 0.00 C ATOM 830 O GLY A 53 -2.604 0.750 -6.525 1.00 0.00 O ATOM 0 H GLY A 53 -4.180 2.419 -6.218 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -2.767 2.826 -8.575 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -1.966 3.785 -7.346 1.00 0.00 H new ATOM 834 N THR A 54 -0.629 1.694 -7.007 1.00 0.00 N ATOM 835 CA THR A 54 0.154 0.572 -6.538 1.00 0.00 C ATOM 836 C THR A 54 0.820 0.912 -5.211 1.00 0.00 C ATOM 837 O THR A 54 1.169 2.057 -4.956 1.00 0.00 O ATOM 838 CB THR A 54 1.218 0.175 -7.585 1.00 0.00 C ATOM 839 OG1 THR A 54 2.206 -0.696 -7.016 1.00 0.00 O ATOM 840 CG2 THR A 54 1.881 1.413 -8.173 1.00 0.00 C ATOM 0 H THR A 54 -0.075 2.474 -7.359 1.00 0.00 H new ATOM 0 HA THR A 54 -0.514 -0.276 -6.388 1.00 0.00 H new ATOM 0 HB THR A 54 0.712 -0.364 -8.386 1.00 0.00 H new ATOM 0 HG1 THR A 54 2.866 -0.933 -7.700 1.00 0.00 H new ATOM 0 HG21 THR A 54 2.627 1.112 -8.908 1.00 0.00 H new ATOM 0 HG22 THR A 54 1.127 2.035 -8.655 1.00 0.00 H new ATOM 0 HG23 THR A 54 2.364 1.980 -7.377 1.00 0.00 H new ATOM 848 N PHE A 55 0.972 -0.080 -4.362 1.00 0.00 N ATOM 849 CA PHE A 55 1.600 0.114 -3.070 1.00 0.00 C ATOM 850 C PHE A 55 2.337 -1.146 -2.661 1.00 0.00 C ATOM 851 O PHE A 55 1.868 -2.263 -2.896 1.00 0.00 O ATOM 852 CB PHE A 55 0.567 0.485 -1.995 1.00 0.00 C ATOM 853 CG PHE A 55 -0.351 -0.645 -1.608 1.00 0.00 C ATOM 854 CD1 PHE A 55 -1.337 -1.084 -2.471 1.00 0.00 C ATOM 855 CD2 PHE A 55 -0.213 -1.271 -0.379 1.00 0.00 C ATOM 856 CE1 PHE A 55 -2.169 -2.130 -2.120 1.00 0.00 C ATOM 857 CE2 PHE A 55 -1.043 -2.315 -0.020 1.00 0.00 C ATOM 858 CZ PHE A 55 -2.022 -2.746 -0.893 1.00 0.00 C ATOM 0 H PHE A 55 0.668 -1.036 -4.543 1.00 0.00 H new ATOM 0 HA PHE A 55 2.307 0.939 -3.159 1.00 0.00 H new ATOM 0 HB2 PHE A 55 1.093 0.832 -1.106 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -0.034 1.319 -2.356 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -1.459 -0.604 -3.431 1.00 0.00 H new ATOM 0 HD2 PHE A 55 0.553 -0.938 0.306 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -2.934 -2.465 -2.805 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -0.926 -2.793 0.941 1.00 0.00 H new ATOM 0 HZ PHE A 55 -2.672 -3.563 -0.617 1.00 0.00 H new ATOM 868 N PRO A 56 3.517 -0.988 -2.077 1.00 0.00 N ATOM 869 CA PRO A 56 4.255 -2.102 -1.509 1.00 0.00 C ATOM 870 C PRO A 56 3.504 -2.719 -0.338 1.00 0.00 C ATOM 871 O PRO A 56 3.446 -2.137 0.747 1.00 0.00 O ATOM 872 CB PRO A 56 5.567 -1.476 -1.031 1.00 0.00 C ATOM 873 CG PRO A 56 5.653 -0.160 -1.725 1.00 0.00 C ATOM 874 CD PRO A 56 4.236 0.283 -1.948 1.00 0.00 C ATOM 0 HA PRO A 56 4.406 -2.906 -2.229 1.00 0.00 H new ATOM 0 HB2 PRO A 56 5.571 -1.350 0.052 1.00 0.00 H new ATOM 0 HB3 PRO A 56 6.418 -2.109 -1.281 1.00 0.00 H new ATOM 0 HG2 PRO A 56 6.198 0.565 -1.121 1.00 0.00 H new ATOM 0 HG3 PRO A 56 6.187 -0.252 -2.671 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.862 0.877 -1.114 1.00 0.00 H new ATOM 0 HD3 PRO A 56 4.140 0.895 -2.844 1.00 0.00 H new ATOM 882 N GLY A 57 2.943 -3.907 -0.550 1.00 0.00 N ATOM 883 CA GLY A 57 2.195 -4.581 0.504 1.00 0.00 C ATOM 884 C GLY A 57 3.110 -5.158 1.564 1.00 0.00 C ATOM 885 O GLY A 57 2.718 -6.011 2.357 1.00 0.00 O ATOM 0 H GLY A 57 2.992 -4.417 -1.432 1.00 0.00 H new ATOM 0 HA2 GLY A 57 1.503 -3.877 0.966 1.00 0.00 H new ATOM 0 HA3 GLY A 57 1.594 -5.380 0.069 1.00 0.00 H new ATOM 889 N ASN A 58 4.340 -4.672 1.570 1.00 0.00 N ATOM 890 CA ASN A 58 5.344 -5.081 2.529 1.00 0.00 C ATOM 891 C ASN A 58 5.221 -4.224 3.786 1.00 0.00 C ATOM 892 O ASN A 58 5.878 -4.467 4.796 1.00 0.00 O ATOM 893 CB ASN A 58 6.729 -4.915 1.894 1.00 0.00 C ATOM 894 CG ASN A 58 7.818 -5.677 2.628 1.00 0.00 C ATOM 895 OD1 ASN A 58 8.062 -6.850 2.349 1.00 0.00 O ATOM 896 ND2 ASN A 58 8.494 -5.016 3.556 1.00 0.00 N ATOM 0 H ASN A 58 4.670 -3.976 0.901 1.00 0.00 H new ATOM 0 HA ASN A 58 5.202 -6.125 2.807 1.00 0.00 H new ATOM 0 HB2 ASN A 58 6.690 -5.255 0.859 1.00 0.00 H new ATOM 0 HB3 ASN A 58 6.987 -3.856 1.872 1.00 0.00 H new ATOM 0 HD21 ASN A 58 9.246 -5.479 4.067 1.00 0.00 H new ATOM 0 HD22 ASN A 58 8.263 -4.044 3.760 1.00 0.00 H new ATOM 903 N TYR A 59 4.361 -3.214 3.710 1.00 0.00 N ATOM 904 CA TYR A 59 4.177 -2.274 4.809 1.00 0.00 C ATOM 905 C TYR A 59 2.737 -2.275 5.299 1.00 0.00 C ATOM 906 O TYR A 59 2.291 -1.322 5.935 1.00 0.00 O ATOM 907 CB TYR A 59 4.547 -0.862 4.363 1.00 0.00 C ATOM 908 CG TYR A 59 5.945 -0.743 3.801 1.00 0.00 C ATOM 909 CD1 TYR A 59 7.064 -0.860 4.617 1.00 0.00 C ATOM 910 CD2 TYR A 59 6.140 -0.522 2.448 1.00 0.00 C ATOM 911 CE1 TYR A 59 8.339 -0.757 4.094 1.00 0.00 C ATOM 912 CE2 TYR A 59 7.408 -0.421 1.918 1.00 0.00 C ATOM 913 CZ TYR A 59 8.506 -0.539 2.743 1.00 0.00 C ATOM 914 OH TYR A 59 9.773 -0.438 2.214 1.00 0.00 O ATOM 0 H TYR A 59 3.778 -3.025 2.895 1.00 0.00 H new ATOM 0 HA TYR A 59 4.828 -2.589 5.624 1.00 0.00 H new ATOM 0 HB2 TYR A 59 3.833 -0.531 3.608 1.00 0.00 H new ATOM 0 HB3 TYR A 59 4.449 -0.186 5.212 1.00 0.00 H new ATOM 0 HD1 TYR A 59 6.935 -1.034 5.675 1.00 0.00 H new ATOM 0 HD2 TYR A 59 5.284 -0.427 1.797 1.00 0.00 H new ATOM 0 HE1 TYR A 59 9.200 -0.847 4.740 1.00 0.00 H new ATOM 0 HE2 TYR A 59 7.541 -0.250 0.860 1.00 0.00 H new ATOM 0 HH TYR A 59 9.953 0.494 1.971 1.00 0.00 H new ATOM 924 N VAL A 60 2.017 -3.345 5.015 1.00 0.00 N ATOM 925 CA VAL A 60 0.621 -3.446 5.405 1.00 0.00 C ATOM 926 C VAL A 60 0.349 -4.808 6.010 1.00 0.00 C ATOM 927 O VAL A 60 1.065 -5.773 5.737 1.00 0.00 O ATOM 928 CB VAL A 60 -0.346 -3.184 4.223 1.00 0.00 C ATOM 929 CG1 VAL A 60 -0.283 -1.723 3.796 1.00 0.00 C ATOM 930 CG2 VAL A 60 -0.024 -4.091 3.048 1.00 0.00 C ATOM 0 H VAL A 60 2.376 -4.158 4.515 1.00 0.00 H new ATOM 0 HA VAL A 60 0.436 -2.670 6.148 1.00 0.00 H new ATOM 0 HB VAL A 60 -1.359 -3.407 4.559 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -0.968 -1.557 2.965 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -0.568 -1.086 4.634 1.00 0.00 H new ATOM 0 HG13 VAL A 60 0.732 -1.479 3.483 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -0.717 -3.888 2.231 1.00 0.00 H new ATOM 0 HG22 VAL A 60 0.996 -3.905 2.713 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -0.121 -5.132 3.355 1.00 0.00 H new ATOM 940 N LYS A 61 -0.681 -4.880 6.828 1.00 0.00 N ATOM 941 CA LYS A 61 -0.979 -6.090 7.566 1.00 0.00 C ATOM 942 C LYS A 61 -2.412 -6.530 7.309 1.00 0.00 C ATOM 943 O LYS A 61 -3.333 -5.708 7.311 1.00 0.00 O ATOM 944 CB LYS A 61 -0.719 -5.883 9.062 1.00 0.00 C ATOM 945 CG LYS A 61 -1.589 -4.829 9.744 1.00 0.00 C ATOM 946 CD LYS A 61 -1.123 -4.598 11.171 1.00 0.00 C ATOM 947 CE LYS A 61 -0.407 -3.264 11.329 1.00 0.00 C ATOM 948 NZ LYS A 61 -1.332 -2.110 11.211 1.00 0.00 N ATOM 0 H LYS A 61 -1.329 -4.111 6.999 1.00 0.00 H new ATOM 0 HA LYS A 61 -0.318 -6.884 7.219 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -0.865 -6.835 9.573 1.00 0.00 H new ATOM 0 HB3 LYS A 61 0.327 -5.607 9.196 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -1.544 -3.895 9.185 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -2.630 -5.152 9.743 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -1.981 -4.630 11.842 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -0.455 -5.406 11.469 1.00 0.00 H new ATOM 0 HE2 LYS A 61 0.087 -3.232 12.300 1.00 0.00 H new ATOM 0 HE3 LYS A 61 0.372 -3.181 10.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -0.961 -1.438 10.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -2.269 -2.445 10.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -1.415 -1.636 12.133 1.00 0.00 H new ATOM 962 N PRO A 62 -2.602 -7.834 7.052 1.00 0.00 N ATOM 963 CA PRO A 62 -3.911 -8.405 6.723 1.00 0.00 C ATOM 964 C PRO A 62 -4.950 -8.151 7.805 1.00 0.00 C ATOM 965 O PRO A 62 -4.759 -8.510 8.969 1.00 0.00 O ATOM 966 CB PRO A 62 -3.635 -9.905 6.594 1.00 0.00 C ATOM 967 CG PRO A 62 -2.175 -10.006 6.326 1.00 0.00 C ATOM 968 CD PRO A 62 -1.544 -8.861 7.059 1.00 0.00 C ATOM 0 HA PRO A 62 -4.325 -7.956 5.820 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -3.907 -10.436 7.506 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -4.216 -10.345 5.784 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -1.779 -10.959 6.675 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -1.969 -9.947 5.257 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -1.260 -9.140 8.074 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -0.640 -8.512 6.559 1.00 0.00 H new ATOM 976 N LEU A 63 -6.042 -7.518 7.415 1.00 0.00 N ATOM 977 CA LEU A 63 -7.147 -7.274 8.323 1.00 0.00 C ATOM 978 C LEU A 63 -8.186 -8.368 8.170 1.00 0.00 C ATOM 979 O LEU A 63 -7.935 -9.389 7.527 1.00 0.00 O ATOM 980 CB LEU A 63 -7.773 -5.911 8.044 1.00 0.00 C ATOM 981 CG LEU A 63 -6.886 -4.717 8.366 1.00 0.00 C ATOM 982 CD1 LEU A 63 -7.592 -3.439 7.963 1.00 0.00 C ATOM 983 CD2 LEU A 63 -6.543 -4.693 9.851 1.00 0.00 C ATOM 0 H LEU A 63 -6.187 -7.162 6.470 1.00 0.00 H new ATOM 0 HA LEU A 63 -6.771 -7.278 9.346 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -8.051 -5.864 6.991 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -8.694 -5.826 8.621 1.00 0.00 H new ATOM 0 HG LEU A 63 -5.955 -4.802 7.805 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -6.957 -2.584 8.194 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -7.799 -3.459 6.893 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -8.530 -3.353 8.512 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -5.908 -3.833 10.064 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -7.460 -4.620 10.435 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -6.015 -5.609 10.117 1.00 0.00 H new