USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 381 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 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0231) USER MOD Single : A 15 GLN : amide:sc= -0.267 K(o=-0.27,f=-2.1!) USER MOD Single : A 19 GLN : amide:sc= -0.342 X(o=-0.34,f=-0.052) USER MOD Single : A 20 TYR OH : rot 165:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -1.75 K(o=-1.7,f=-0.94) USER MOD Single : A 32 THR OG1 : rot 153:sc= 1.24 USER MOD Single : A 37 SER OG : rot 73:sc= 0.787 USER MOD Single : A 40 GLN : amide:sc= -0.198 X(o=-0.2,f=0) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.037) USER MOD Single : A 61 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0544) USER MOD Single : A 64 SER OG : rot 35:sc= 0.604 USER MOD Single : A 67 SER OG : rot 51:sc= 1.01 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 163 N ARG A 11 -5.083 -6.488 0.413 1.00 0.00 N ATOM 164 CA ARG A 11 -5.865 -5.571 -0.407 1.00 0.00 C ATOM 165 C ARG A 11 -5.925 -4.185 0.228 1.00 0.00 C ATOM 166 O ARG A 11 -6.016 -3.175 -0.471 1.00 0.00 O ATOM 167 CB ARG A 11 -7.280 -6.115 -0.613 1.00 0.00 C ATOM 168 CG ARG A 11 -7.763 -6.019 -2.051 1.00 0.00 C ATOM 169 CD ARG A 11 -7.145 -7.101 -2.920 1.00 0.00 C ATOM 170 NE ARG A 11 -7.184 -6.753 -4.339 1.00 0.00 N ATOM 171 CZ ARG A 11 -6.414 -7.321 -5.263 1.00 0.00 C ATOM 172 NH1 ARG A 11 -5.544 -8.265 -4.925 1.00 0.00 N ATOM 173 NH2 ARG A 11 -6.513 -6.943 -6.531 1.00 0.00 N ATOM 0 HA ARG A 11 -5.374 -5.483 -1.376 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.309 -7.158 -0.297 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.969 -5.567 0.031 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.849 -6.106 -2.078 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.512 -5.039 -2.455 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.111 -7.264 -2.615 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.676 -8.040 -2.762 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.840 -6.032 -4.638 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.463 -8.559 -3.952 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.957 -8.696 -5.639 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.179 -6.218 -6.796 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.923 -7.378 -7.240 1.00 0.00 H new ATOM 187 N LYS A 12 -5.876 -4.143 1.556 1.00 0.00 N ATOM 188 CA LYS A 12 -5.930 -2.878 2.282 1.00 0.00 C ATOM 189 C LYS A 12 -4.845 -1.923 1.799 1.00 0.00 C ATOM 190 O LYS A 12 -5.064 -0.717 1.710 1.00 0.00 O ATOM 191 CB LYS A 12 -5.777 -3.119 3.786 1.00 0.00 C ATOM 192 CG LYS A 12 -7.095 -3.365 4.501 1.00 0.00 C ATOM 193 CD LYS A 12 -7.786 -4.617 3.984 1.00 0.00 C ATOM 194 CE LYS A 12 -7.138 -5.878 4.534 1.00 0.00 C ATOM 195 NZ LYS A 12 -7.907 -6.443 5.677 1.00 0.00 N ATOM 0 H LYS A 12 -5.799 -4.968 2.150 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.902 -2.423 2.090 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.123 -3.977 3.943 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.285 -2.256 4.235 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.916 -3.463 5.572 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.750 -2.504 4.365 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.839 -4.595 4.265 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.747 -4.632 2.895 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.064 -6.623 3.742 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.121 -5.653 4.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.433 -7.301 6.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.956 -5.741 6.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.870 -6.682 5.364 1.00 0.00 H new ATOM 209 N LEU A 13 -3.675 -2.468 1.482 1.00 0.00 N ATOM 210 CA LEU A 13 -2.563 -1.656 1.003 1.00 0.00 C ATOM 211 C LEU A 13 -2.969 -0.865 -0.238 1.00 0.00 C ATOM 212 O LEU A 13 -2.626 0.309 -0.381 1.00 0.00 O ATOM 213 CB LEU A 13 -1.354 -2.540 0.688 1.00 0.00 C ATOM 214 CG LEU A 13 0.007 -1.900 0.965 1.00 0.00 C ATOM 215 CD1 LEU A 13 0.122 -0.559 0.257 1.00 0.00 C ATOM 216 CD2 LEU A 13 0.224 -1.735 2.462 1.00 0.00 C ATOM 0 H LEU A 13 -3.473 -3.466 1.548 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.291 -0.953 1.790 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.432 -3.457 1.271 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.397 -2.826 -0.363 1.00 0.00 H new ATOM 0 HG LEU A 13 0.782 -2.560 0.576 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.097 -0.119 0.466 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.013 -0.704 -0.818 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.661 0.109 0.614 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.197 -1.278 2.640 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.557 -1.097 2.875 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.188 -2.712 2.945 1.00 0.00 H new ATOM 228 N LYS A 14 -3.708 -1.519 -1.130 1.00 0.00 N ATOM 229 CA LYS A 14 -4.168 -0.881 -2.357 1.00 0.00 C ATOM 230 C LYS A 14 -5.310 0.089 -2.070 1.00 0.00 C ATOM 231 O LYS A 14 -5.310 1.221 -2.553 1.00 0.00 O ATOM 232 CB LYS A 14 -4.628 -1.938 -3.363 1.00 0.00 C ATOM 233 CG LYS A 14 -4.800 -1.403 -4.773 1.00 0.00 C ATOM 234 CD LYS A 14 -5.813 -2.219 -5.560 1.00 0.00 C ATOM 235 CE LYS A 14 -7.179 -1.551 -5.571 1.00 0.00 C ATOM 236 NZ LYS A 14 -7.885 -1.711 -4.271 1.00 0.00 N ATOM 0 H LYS A 14 -4.000 -2.491 -1.025 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.334 -0.321 -2.780 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.903 -2.752 -3.378 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.575 -2.360 -3.026 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.123 -0.363 -4.731 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.840 -1.418 -5.289 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.462 -2.348 -6.584 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.897 -3.215 -5.124 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.063 -0.490 -5.793 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.786 -1.979 -6.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.844 -1.317 -4.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.944 -2.721 -4.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.361 -1.207 -3.527 1.00 0.00 H new ATOM 250 N GLN A 15 -6.282 -0.367 -1.285 1.00 0.00 N ATOM 251 CA GLN A 15 -7.439 0.452 -0.933 1.00 0.00 C ATOM 252 C GLN A 15 -7.027 1.677 -0.121 1.00 0.00 C ATOM 253 O GLN A 15 -7.466 2.792 -0.399 1.00 0.00 O ATOM 254 CB GLN A 15 -8.450 -0.379 -0.141 1.00 0.00 C ATOM 255 CG GLN A 15 -9.859 0.192 -0.166 1.00 0.00 C ATOM 256 CD GLN A 15 -10.701 -0.380 -1.289 1.00 0.00 C ATOM 257 OE1 GLN A 15 -11.024 0.314 -2.254 1.00 0.00 O ATOM 258 NE2 GLN A 15 -11.063 -1.652 -1.169 1.00 0.00 N ATOM 0 H GLN A 15 -6.292 -1.303 -0.879 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.898 0.797 -1.859 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.470 -1.392 -0.543 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.115 -0.454 0.894 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -10.346 -0.011 0.788 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.806 1.275 -0.273 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -10.773 -2.190 -0.352 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -11.631 -2.091 -1.893 1.00 0.00 H new ATOM 267 N ARG A 16 -6.185 1.464 0.884 1.00 0.00 N ATOM 268 CA ARG A 16 -5.723 2.558 1.730 1.00 0.00 C ATOM 269 C ARG A 16 -4.875 3.538 0.927 1.00 0.00 C ATOM 270 O ARG A 16 -4.997 4.754 1.083 1.00 0.00 O ATOM 271 CB ARG A 16 -4.919 2.015 2.915 1.00 0.00 C ATOM 272 CG ARG A 16 -5.174 2.761 4.215 1.00 0.00 C ATOM 273 CD ARG A 16 -4.471 4.108 4.234 1.00 0.00 C ATOM 274 NE ARG A 16 -5.177 5.082 5.065 1.00 0.00 N ATOM 275 CZ ARG A 16 -6.261 5.746 4.670 1.00 0.00 C ATOM 276 NH1 ARG A 16 -6.764 5.548 3.457 1.00 0.00 N ATOM 277 NH2 ARG A 16 -6.843 6.610 5.490 1.00 0.00 N ATOM 0 H ARG A 16 -5.810 0.548 1.132 1.00 0.00 H new ATOM 0 HA ARG A 16 -6.597 3.086 2.111 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.162 0.962 3.056 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.857 2.068 2.678 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -6.246 2.908 4.347 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.829 2.158 5.055 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.455 3.981 4.608 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.391 4.490 3.216 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.818 5.263 6.002 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.320 4.884 2.823 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.595 6.060 3.160 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.460 6.765 6.423 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.674 7.119 5.188 1.00 0.00 H new ATOM 291 N VAL A 17 -4.019 3.004 0.062 1.00 0.00 N ATOM 292 CA VAL A 17 -3.155 3.835 -0.766 1.00 0.00 C ATOM 293 C VAL A 17 -3.975 4.652 -1.763 1.00 0.00 C ATOM 294 O VAL A 17 -3.827 5.870 -1.846 1.00 0.00 O ATOM 295 CB VAL A 17 -2.110 2.978 -1.521 1.00 0.00 C ATOM 296 CG1 VAL A 17 -1.513 3.738 -2.699 1.00 0.00 C ATOM 297 CG2 VAL A 17 -1.012 2.528 -0.572 1.00 0.00 C ATOM 0 H VAL A 17 -3.906 2.001 -0.083 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.627 4.519 -0.102 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.621 2.099 -1.915 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.783 3.107 -3.207 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.306 4.009 -3.396 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.022 4.642 -2.338 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.284 1.926 -1.117 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.516 3.402 -0.149 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.447 1.933 0.231 1.00 0.00 H new ATOM 307 N ILE A 18 -4.839 3.980 -2.520 1.00 0.00 N ATOM 308 CA ILE A 18 -5.671 4.659 -3.509 1.00 0.00 C ATOM 309 C ILE A 18 -6.469 5.794 -2.875 1.00 0.00 C ATOM 310 O ILE A 18 -6.651 6.852 -3.478 1.00 0.00 O ATOM 311 CB ILE A 18 -6.639 3.683 -4.210 1.00 0.00 C ATOM 312 CG1 ILE A 18 -7.620 3.075 -3.205 1.00 0.00 C ATOM 313 CG2 ILE A 18 -5.858 2.588 -4.921 1.00 0.00 C ATOM 314 CD1 ILE A 18 -8.688 2.218 -3.848 1.00 0.00 C ATOM 0 H ILE A 18 -4.981 2.971 -2.468 1.00 0.00 H new ATOM 0 HA ILE A 18 -4.993 5.072 -4.255 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.214 4.240 -4.950 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.065 2.472 -2.487 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -8.098 3.878 -2.645 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.552 1.906 -5.412 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.201 3.035 -5.667 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -5.260 2.037 -4.195 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.348 1.820 -3.077 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -9.268 2.822 -4.546 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.219 1.394 -4.385 1.00 0.00 H new ATOM 326 N GLN A 19 -6.941 5.570 -1.653 1.00 0.00 N ATOM 327 CA GLN A 19 -7.715 6.577 -0.937 1.00 0.00 C ATOM 328 C GLN A 19 -6.820 7.722 -0.474 1.00 0.00 C ATOM 329 O GLN A 19 -7.261 8.868 -0.376 1.00 0.00 O ATOM 330 CB GLN A 19 -8.422 5.947 0.267 1.00 0.00 C ATOM 331 CG GLN A 19 -9.482 4.927 -0.116 1.00 0.00 C ATOM 332 CD GLN A 19 -10.850 5.552 -0.308 1.00 0.00 C ATOM 333 OE1 GLN A 19 -11.483 5.378 -1.349 1.00 0.00 O ATOM 334 NE2 GLN A 19 -11.312 6.285 0.698 1.00 0.00 N ATOM 0 H GLN A 19 -6.801 4.701 -1.138 1.00 0.00 H new ATOM 0 HA GLN A 19 -8.464 6.978 -1.620 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.679 5.466 0.903 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.886 6.736 0.859 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -9.183 4.426 -1.037 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.541 4.162 0.658 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -10.752 6.402 1.543 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -12.226 6.731 0.626 1.00 0.00 H new ATOM 343 N TYR A 20 -5.562 7.403 -0.186 1.00 0.00 N ATOM 344 CA TYR A 20 -4.603 8.403 0.270 1.00 0.00 C ATOM 345 C TYR A 20 -4.191 9.334 -0.867 1.00 0.00 C ATOM 346 O TYR A 20 -4.085 10.546 -0.680 1.00 0.00 O ATOM 347 CB TYR A 20 -3.366 7.719 0.860 1.00 0.00 C ATOM 348 CG TYR A 20 -3.225 7.899 2.356 1.00 0.00 C ATOM 349 CD1 TYR A 20 -3.508 9.118 2.960 1.00 0.00 C ATOM 350 CD2 TYR A 20 -2.808 6.848 3.163 1.00 0.00 C ATOM 351 CE1 TYR A 20 -3.379 9.285 4.325 1.00 0.00 C ATOM 352 CE2 TYR A 20 -2.678 7.007 4.530 1.00 0.00 C ATOM 353 CZ TYR A 20 -2.964 8.226 5.106 1.00 0.00 C ATOM 354 OH TYR A 20 -2.836 8.389 6.466 1.00 0.00 O ATOM 0 H TYR A 20 -5.183 6.459 -0.260 1.00 0.00 H new ATOM 0 HA TYR A 20 -5.085 9.002 1.042 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.409 6.654 0.634 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.476 8.113 0.370 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.834 9.949 2.352 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.582 5.892 2.715 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.602 10.239 4.779 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.354 6.180 5.144 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.772 7.511 6.896 1.00 0.00 H new ATOM 364 N LEU A 21 -3.955 8.762 -2.044 1.00 0.00 N ATOM 365 CA LEU A 21 -3.550 9.547 -3.206 1.00 0.00 C ATOM 366 C LEU A 21 -4.727 10.350 -3.753 1.00 0.00 C ATOM 367 O LEU A 21 -4.577 11.509 -4.137 1.00 0.00 O ATOM 368 CB LEU A 21 -2.981 8.648 -4.310 1.00 0.00 C ATOM 369 CG LEU A 21 -2.248 7.386 -3.833 1.00 0.00 C ATOM 370 CD1 LEU A 21 -2.753 6.160 -4.580 1.00 0.00 C ATOM 371 CD2 LEU A 21 -0.745 7.534 -4.013 1.00 0.00 C ATOM 0 H LEU A 21 -4.037 7.760 -2.218 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.770 10.235 -2.881 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.799 8.345 -4.963 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.293 9.239 -4.914 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.455 7.255 -2.771 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.222 5.275 -4.228 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.821 6.038 -4.399 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.578 6.287 -5.648 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.246 6.628 -3.668 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.519 7.694 -5.067 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.391 8.386 -3.433 1.00 0.00 H new ATOM 383 N SER A 22 -5.898 9.722 -3.788 1.00 0.00 N ATOM 384 CA SER A 22 -7.102 10.375 -4.290 1.00 0.00 C ATOM 385 C SER A 22 -7.509 11.537 -3.391 1.00 0.00 C ATOM 386 O SER A 22 -7.779 12.640 -3.869 1.00 0.00 O ATOM 387 CB SER A 22 -8.249 9.366 -4.387 1.00 0.00 C ATOM 388 OG SER A 22 -8.250 8.714 -5.646 1.00 0.00 O ATOM 0 H SER A 22 -6.039 8.762 -3.475 1.00 0.00 H new ATOM 0 HA SER A 22 -6.884 10.768 -5.283 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.156 8.627 -3.591 1.00 0.00 H new ATOM 0 HB3 SER A 22 -9.200 9.877 -4.238 1.00 0.00 H new ATOM 0 HG SER A 22 -8.991 8.074 -5.682 1.00 0.00 H new ATOM 394 N SER A 23 -7.555 11.283 -2.088 1.00 0.00 N ATOM 395 CA SER A 23 -7.931 12.309 -1.123 1.00 0.00 C ATOM 396 C SER A 23 -6.876 13.409 -1.052 1.00 0.00 C ATOM 397 O SER A 23 -7.205 14.594 -0.990 1.00 0.00 O ATOM 398 CB SER A 23 -8.130 11.688 0.260 1.00 0.00 C ATOM 399 OG SER A 23 -9.068 12.427 1.023 1.00 0.00 O ATOM 0 H SER A 23 -7.337 10.376 -1.676 1.00 0.00 H new ATOM 0 HA SER A 23 -8.869 12.754 -1.454 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.474 10.659 0.154 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.176 11.653 0.786 1.00 0.00 H new ATOM 0 HG SER A 23 -9.178 12.008 1.902 1.00 0.00 H new ATOM 405 N ASN A 24 -5.609 13.009 -1.059 1.00 0.00 N ATOM 406 CA ASN A 24 -4.508 13.964 -0.994 1.00 0.00 C ATOM 407 C ASN A 24 -3.318 13.480 -1.818 1.00 0.00 C ATOM 408 O ASN A 24 -3.250 12.312 -2.201 1.00 0.00 O ATOM 409 CB ASN A 24 -4.077 14.184 0.458 1.00 0.00 C ATOM 410 CG ASN A 24 -5.256 14.276 1.408 1.00 0.00 C ATOM 411 OD1 ASN A 24 -5.758 15.363 1.691 1.00 0.00 O ATOM 412 ND2 ASN A 24 -5.704 13.128 1.907 1.00 0.00 N ATOM 0 H ASN A 24 -5.319 12.032 -1.109 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.858 14.909 -1.410 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.428 13.365 0.769 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -3.489 15.100 0.524 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.494 13.126 2.552 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.257 12.249 1.645 1.00 0.00 H new ATOM 419 N ARG A 25 -2.382 14.385 -2.087 1.00 0.00 N ATOM 420 CA ARG A 25 -1.195 14.048 -2.863 1.00 0.00 C ATOM 421 C ARG A 25 -0.247 13.166 -2.055 1.00 0.00 C ATOM 422 O ARG A 25 0.539 12.405 -2.620 1.00 0.00 O ATOM 423 CB ARG A 25 -0.474 15.322 -3.308 1.00 0.00 C ATOM 424 CG ARG A 25 -0.803 15.742 -4.732 1.00 0.00 C ATOM 425 CD ARG A 25 -0.410 14.668 -5.735 1.00 0.00 C ATOM 426 NE ARG A 25 -0.238 15.211 -7.080 1.00 0.00 N ATOM 427 CZ ARG A 25 -1.247 15.482 -7.905 1.00 0.00 C ATOM 428 NH1 ARG A 25 -2.501 15.263 -7.526 1.00 0.00 N ATOM 429 NH2 ARG A 25 -1.004 15.973 -9.112 1.00 0.00 N ATOM 0 H ARG A 25 -2.423 15.357 -1.779 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.513 13.492 -3.745 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.736 16.134 -2.629 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.602 15.169 -3.222 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.871 15.946 -4.815 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.282 16.670 -4.968 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.518 14.194 -5.414 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.175 13.891 -5.753 1.00 0.00 H new ATOM 0 HE ARG A 25 0.711 15.393 -7.406 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.695 14.885 -6.599 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.270 15.473 -8.162 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.043 16.143 -9.409 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.778 16.180 -9.743 1.00 0.00 H new ATOM 520 N ASP A 31 7.372 8.103 -4.139 1.00 0.00 N ATOM 521 CA ASP A 31 7.589 6.932 -4.982 1.00 0.00 C ATOM 522 C ASP A 31 7.197 5.653 -4.248 1.00 0.00 C ATOM 523 O ASP A 31 6.566 5.699 -3.192 1.00 0.00 O ATOM 524 CB ASP A 31 9.053 6.860 -5.421 1.00 0.00 C ATOM 525 CG ASP A 31 9.199 6.697 -6.921 1.00 0.00 C ATOM 526 OD1 ASP A 31 8.522 7.436 -7.667 1.00 0.00 O ATOM 527 OD2 ASP A 31 9.992 5.832 -7.350 1.00 0.00 O ATOM 0 HA ASP A 31 6.958 7.027 -5.866 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.569 7.766 -5.105 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.540 6.024 -4.918 1.00 0.00 H new ATOM 532 N THR A 32 7.575 4.511 -4.815 1.00 0.00 N ATOM 533 CA THR A 32 7.264 3.220 -4.213 1.00 0.00 C ATOM 534 C THR A 32 7.917 3.086 -2.841 1.00 0.00 C ATOM 535 O THR A 32 7.249 2.786 -1.851 1.00 0.00 O ATOM 536 CB THR A 32 7.729 2.083 -5.125 1.00 0.00 C ATOM 537 OG1 THR A 32 8.989 2.384 -5.698 1.00 0.00 O ATOM 538 CG2 THR A 32 6.769 1.791 -6.257 1.00 0.00 C ATOM 0 H THR A 32 8.097 4.454 -5.690 1.00 0.00 H new ATOM 0 HA THR A 32 6.183 3.158 -4.088 1.00 0.00 H new ATOM 0 HB THR A 32 7.786 1.204 -4.483 1.00 0.00 H new ATOM 0 HG1 THR A 32 9.463 1.551 -5.902 1.00 0.00 H new ATOM 0 HG21 THR A 32 7.160 0.975 -6.864 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.800 1.507 -5.848 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.655 2.681 -6.876 1.00 0.00 H new ATOM 546 N GLY A 33 9.225 3.310 -2.790 1.00 0.00 N ATOM 547 CA GLY A 33 9.947 3.209 -1.534 1.00 0.00 C ATOM 548 C GLY A 33 9.537 4.279 -0.542 1.00 0.00 C ATOM 549 O GLY A 33 9.535 4.045 0.667 1.00 0.00 O ATOM 0 H GLY A 33 9.799 3.560 -3.595 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.773 2.226 -1.096 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.017 3.287 -1.726 1.00 0.00 H new ATOM 553 N ILE A 34 9.192 5.457 -1.051 1.00 0.00 N ATOM 554 CA ILE A 34 8.780 6.566 -0.200 1.00 0.00 C ATOM 555 C ILE A 34 7.391 6.325 0.384 1.00 0.00 C ATOM 556 O ILE A 34 7.167 6.520 1.578 1.00 0.00 O ATOM 557 CB ILE A 34 8.774 7.897 -0.975 1.00 0.00 C ATOM 558 CG1 ILE A 34 10.090 8.078 -1.734 1.00 0.00 C ATOM 559 CG2 ILE A 34 8.540 9.064 -0.025 1.00 0.00 C ATOM 560 CD1 ILE A 34 10.165 9.369 -2.519 1.00 0.00 C ATOM 0 H ILE A 34 9.190 5.668 -2.049 1.00 0.00 H new ATOM 0 HA ILE A 34 9.506 6.629 0.610 1.00 0.00 H new ATOM 0 HB ILE A 34 7.959 7.874 -1.699 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.916 8.046 -1.024 1.00 0.00 H new ATOM 0 HG13 ILE A 34 10.224 7.239 -2.417 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.539 9.997 -0.588 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.579 8.940 0.474 1.00 0.00 H new ATOM 0 HG23 ILE A 34 9.335 9.091 0.720 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.126 9.428 -3.031 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.360 9.395 -3.254 1.00 0.00 H new ATOM 0 HD13 ILE A 34 10.063 10.215 -1.839 1.00 0.00 H new ATOM 572 N LEU A 35 6.462 5.901 -0.467 1.00 0.00 N ATOM 573 CA LEU A 35 5.095 5.633 -0.034 1.00 0.00 C ATOM 574 C LEU A 35 5.069 4.558 1.048 1.00 0.00 C ATOM 575 O LEU A 35 4.347 4.676 2.038 1.00 0.00 O ATOM 576 CB LEU A 35 4.234 5.198 -1.221 1.00 0.00 C ATOM 577 CG LEU A 35 2.787 4.844 -0.875 1.00 0.00 C ATOM 578 CD1 LEU A 35 2.069 6.051 -0.289 1.00 0.00 C ATOM 579 CD2 LEU A 35 2.054 4.332 -2.105 1.00 0.00 C ATOM 0 H LEU A 35 6.631 5.736 -1.459 1.00 0.00 H new ATOM 0 HA LEU A 35 4.687 6.554 0.382 1.00 0.00 H new ATOM 0 HB2 LEU A 35 4.229 5.999 -1.960 1.00 0.00 H new ATOM 0 HB3 LEU A 35 4.701 4.333 -1.692 1.00 0.00 H new ATOM 0 HG LEU A 35 2.796 4.052 -0.126 1.00 0.00 H new ATOM 0 HD11 LEU A 35 1.041 5.781 -0.049 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.581 6.374 0.618 1.00 0.00 H new ATOM 0 HD13 LEU A 35 2.071 6.863 -1.016 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.026 4.085 -1.839 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.055 5.103 -2.876 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.555 3.441 -2.482 1.00 0.00 H new ATOM 591 N ALA A 36 5.862 3.510 0.852 1.00 0.00 N ATOM 592 CA ALA A 36 5.930 2.414 1.810 1.00 0.00 C ATOM 593 C ALA A 36 6.373 2.912 3.182 1.00 0.00 C ATOM 594 O ALA A 36 5.832 2.500 4.208 1.00 0.00 O ATOM 595 CB ALA A 36 6.875 1.332 1.309 1.00 0.00 C ATOM 0 H ALA A 36 6.466 3.397 0.038 1.00 0.00 H new ATOM 0 HA ALA A 36 4.931 1.990 1.911 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.916 0.520 2.035 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.515 0.948 0.355 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.872 1.752 1.178 1.00 0.00 H new ATOM 601 N SER A 37 7.362 3.800 3.191 1.00 0.00 N ATOM 602 CA SER A 37 7.879 4.356 4.438 1.00 0.00 C ATOM 603 C SER A 37 6.826 5.218 5.127 1.00 0.00 C ATOM 604 O SER A 37 6.675 5.172 6.348 1.00 0.00 O ATOM 605 CB SER A 37 9.135 5.185 4.167 1.00 0.00 C ATOM 606 OG SER A 37 10.107 4.428 3.467 1.00 0.00 O ATOM 0 H SER A 37 7.821 4.150 2.350 1.00 0.00 H new ATOM 0 HA SER A 37 8.133 3.528 5.099 1.00 0.00 H new ATOM 0 HB2 SER A 37 8.872 6.070 3.587 1.00 0.00 H new ATOM 0 HB3 SER A 37 9.553 5.535 5.111 1.00 0.00 H new ATOM 0 HG SER A 37 9.825 4.315 2.535 1.00 0.00 H new ATOM 612 N ASP A 38 6.101 6.001 4.337 1.00 0.00 N ATOM 613 CA ASP A 38 5.062 6.874 4.870 1.00 0.00 C ATOM 614 C ASP A 38 3.887 6.060 5.403 1.00 0.00 C ATOM 615 O ASP A 38 3.411 6.293 6.513 1.00 0.00 O ATOM 616 CB ASP A 38 4.578 7.845 3.792 1.00 0.00 C ATOM 617 CG ASP A 38 4.054 9.143 4.374 1.00 0.00 C ATOM 618 OD1 ASP A 38 3.003 9.109 5.048 1.00 0.00 O ATOM 619 OD2 ASP A 38 4.693 10.193 4.156 1.00 0.00 O ATOM 0 H ASP A 38 6.214 6.049 3.324 1.00 0.00 H new ATOM 0 HA ASP A 38 5.490 7.443 5.695 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.398 8.062 3.108 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.792 7.370 3.206 1.00 0.00 H new ATOM 624 N LEU A 39 3.424 5.106 4.602 1.00 0.00 N ATOM 625 CA LEU A 39 2.304 4.257 4.993 1.00 0.00 C ATOM 626 C LEU A 39 2.618 3.497 6.277 1.00 0.00 C ATOM 627 O LEU A 39 1.734 3.248 7.096 1.00 0.00 O ATOM 628 CB LEU A 39 1.967 3.272 3.869 1.00 0.00 C ATOM 629 CG LEU A 39 0.473 3.049 3.629 1.00 0.00 C ATOM 630 CD1 LEU A 39 -0.210 4.361 3.271 1.00 0.00 C ATOM 631 CD2 LEU A 39 0.259 2.018 2.532 1.00 0.00 C ATOM 0 H LEU A 39 3.807 4.901 3.679 1.00 0.00 H new ATOM 0 HA LEU A 39 1.441 4.897 5.176 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.418 3.632 2.944 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.430 2.312 4.097 1.00 0.00 H new ATOM 0 HG LEU A 39 0.028 2.670 4.549 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -1.272 4.184 3.103 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.085 5.071 4.088 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.237 4.769 2.364 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.809 1.871 2.374 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.718 2.370 1.608 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.715 1.073 2.827 1.00 0.00 H new ATOM 643 N GLN A 40 3.884 3.131 6.447 1.00 0.00 N ATOM 644 CA GLN A 40 4.317 2.400 7.632 1.00 0.00 C ATOM 645 C GLN A 40 4.369 3.317 8.850 1.00 0.00 C ATOM 646 O GLN A 40 4.032 2.909 9.962 1.00 0.00 O ATOM 647 CB GLN A 40 5.689 1.766 7.394 1.00 0.00 C ATOM 648 CG GLN A 40 5.765 0.306 7.810 1.00 0.00 C ATOM 649 CD GLN A 40 7.125 -0.307 7.538 1.00 0.00 C ATOM 650 OE1 GLN A 40 7.734 -0.911 8.422 1.00 0.00 O ATOM 651 NE2 GLN A 40 7.610 -0.154 6.312 1.00 0.00 N ATOM 0 H GLN A 40 4.629 3.329 5.779 1.00 0.00 H new ATOM 0 HA GLN A 40 3.590 1.611 7.827 1.00 0.00 H new ATOM 0 HB2 GLN A 40 5.939 1.847 6.336 1.00 0.00 H new ATOM 0 HB3 GLN A 40 6.442 2.331 7.944 1.00 0.00 H new ATOM 0 HG2 GLN A 40 5.539 0.223 8.873 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.002 -0.260 7.276 1.00 0.00 H new ATOM 0 HE21 GLN A 40 7.071 0.354 5.610 1.00 0.00 H new ATOM 0 HE22 GLN A 40 8.521 -0.544 6.072 1.00 0.00 H new ATOM 660 N ARG A 41 4.793 4.558 8.634 1.00 0.00 N ATOM 661 CA ARG A 41 4.890 5.532 9.714 1.00 0.00 C ATOM 662 C ARG A 41 3.515 5.831 10.302 1.00 0.00 C ATOM 663 O ARG A 41 3.334 5.824 11.520 1.00 0.00 O ATOM 664 CB ARG A 41 5.532 6.825 9.208 1.00 0.00 C ATOM 665 CG ARG A 41 6.426 7.502 10.234 1.00 0.00 C ATOM 666 CD ARG A 41 7.811 6.877 10.267 1.00 0.00 C ATOM 667 NE ARG A 41 8.749 7.661 11.066 1.00 0.00 N ATOM 668 CZ ARG A 41 9.224 8.848 10.697 1.00 0.00 C ATOM 669 NH1 ARG A 41 8.852 9.392 9.544 1.00 0.00 N ATOM 670 NH2 ARG A 41 10.074 9.495 11.484 1.00 0.00 N ATOM 0 H ARG A 41 5.075 4.913 7.720 1.00 0.00 H new ATOM 0 HA ARG A 41 5.516 5.106 10.498 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.119 6.605 8.316 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.746 7.519 8.909 1.00 0.00 H new ATOM 0 HG2 ARG A 41 6.510 8.563 10.000 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.969 7.428 11.221 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.743 5.868 10.674 1.00 0.00 H new ATOM 0 HD3 ARG A 41 8.191 6.785 9.250 1.00 0.00 H new ATOM 0 HE ARG A 41 9.058 7.276 11.959 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.198 8.900 8.935 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.220 10.302 9.267 1.00 0.00 H new ATOM 0 HH21 ARG A 41 10.363 9.082 12.371 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.439 10.405 11.202 1.00 0.00 H new ATOM 684 N LEU A 42 2.548 6.095 9.430 1.00 0.00 N ATOM 685 CA LEU A 42 1.188 6.397 9.864 1.00 0.00 C ATOM 686 C LEU A 42 0.528 5.167 10.480 1.00 0.00 C ATOM 687 O LEU A 42 -0.279 5.280 11.403 1.00 0.00 O ATOM 688 CB LEU A 42 0.351 6.916 8.692 1.00 0.00 C ATOM 689 CG LEU A 42 0.483 6.122 7.387 1.00 0.00 C ATOM 690 CD1 LEU A 42 -0.665 5.138 7.241 1.00 0.00 C ATOM 691 CD2 LEU A 42 0.534 7.066 6.194 1.00 0.00 C ATOM 0 H LEU A 42 2.680 6.106 8.419 1.00 0.00 H new ATOM 0 HA LEU A 42 1.243 7.175 10.625 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.697 6.920 8.990 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.632 7.951 8.498 1.00 0.00 H new ATOM 0 HG LEU A 42 1.415 5.557 7.420 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.553 4.584 6.309 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.656 4.442 8.080 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.610 5.681 7.230 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.628 6.487 5.275 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.381 7.657 6.158 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.392 7.731 6.293 1.00 0.00 H new ATOM 929 N ARG A 56 7.746 -3.491 1.989 1.00 0.00 N ATOM 930 CA ARG A 56 8.190 -2.597 0.928 1.00 0.00 C ATOM 931 C ARG A 56 7.744 -3.116 -0.434 1.00 0.00 C ATOM 932 O ARG A 56 7.257 -2.356 -1.272 1.00 0.00 O ATOM 933 CB ARG A 56 9.712 -2.448 0.958 1.00 0.00 C ATOM 934 CG ARG A 56 10.199 -1.089 0.481 1.00 0.00 C ATOM 935 CD ARG A 56 11.458 -0.658 1.216 1.00 0.00 C ATOM 936 NE ARG A 56 11.482 0.781 1.463 1.00 0.00 N ATOM 937 CZ ARG A 56 12.581 1.460 1.781 1.00 0.00 C ATOM 938 NH1 ARG A 56 13.746 0.836 1.892 1.00 0.00 N ATOM 939 NH2 ARG A 56 12.515 2.769 1.988 1.00 0.00 N ATOM 0 HA ARG A 56 7.736 -1.620 1.094 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.065 -2.615 1.976 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.157 -3.224 0.335 1.00 0.00 H new ATOM 0 HG2 ARG A 56 10.397 -1.128 -0.590 1.00 0.00 H new ATOM 0 HG3 ARG A 56 9.416 -0.347 0.633 1.00 0.00 H new ATOM 0 HD2 ARG A 56 11.524 -1.190 2.165 1.00 0.00 H new ATOM 0 HD3 ARG A 56 12.334 -0.940 0.631 1.00 0.00 H new ATOM 0 HE ARG A 56 10.605 1.296 1.387 1.00 0.00 H new ATOM 0 HH11 ARG A 56 13.803 -0.170 1.733 1.00 0.00 H new ATOM 0 HH12 ARG A 56 14.585 1.362 2.136 1.00 0.00 H new ATOM 0 HH21 ARG A 56 11.622 3.254 1.903 1.00 0.00 H new ATOM 0 HH22 ARG A 56 13.357 3.290 2.232 1.00 0.00 H new ATOM 953 N ILE A 57 7.909 -4.418 -0.647 1.00 0.00 N ATOM 954 CA ILE A 57 7.518 -5.040 -1.906 1.00 0.00 C ATOM 955 C ILE A 57 6.017 -4.909 -2.130 1.00 0.00 C ATOM 956 O ILE A 57 5.563 -4.680 -3.252 1.00 0.00 O ATOM 957 CB ILE A 57 7.907 -6.532 -1.942 1.00 0.00 C ATOM 958 CG1 ILE A 57 9.388 -6.707 -1.603 1.00 0.00 C ATOM 959 CG2 ILE A 57 7.598 -7.131 -3.308 1.00 0.00 C ATOM 960 CD1 ILE A 57 9.688 -7.977 -0.840 1.00 0.00 C ATOM 0 H ILE A 57 8.310 -5.061 0.035 1.00 0.00 H new ATOM 0 HA ILE A 57 8.051 -4.519 -2.701 1.00 0.00 H new ATOM 0 HB ILE A 57 7.317 -7.060 -1.193 1.00 0.00 H new ATOM 0 HG12 ILE A 57 9.967 -6.703 -2.527 1.00 0.00 H new ATOM 0 HG13 ILE A 57 9.721 -5.852 -1.014 1.00 0.00 H new ATOM 0 HG21 ILE A 57 7.879 -8.184 -3.315 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.531 -7.038 -3.513 1.00 0.00 H new ATOM 0 HG23 ILE A 57 8.162 -6.600 -4.074 1.00 0.00 H new ATOM 0 HD11 ILE A 57 10.757 -8.034 -0.634 1.00 0.00 H new ATOM 0 HD12 ILE A 57 9.137 -7.975 0.101 1.00 0.00 H new ATOM 0 HD13 ILE A 57 9.387 -8.839 -1.435 1.00 0.00 H new ATOM 972 N GLN A 58 5.248 -5.050 -1.055 1.00 0.00 N ATOM 973 CA GLN A 58 3.797 -4.942 -1.134 1.00 0.00 C ATOM 974 C GLN A 58 3.387 -3.564 -1.639 1.00 0.00 C ATOM 975 O GLN A 58 2.536 -3.442 -2.520 1.00 0.00 O ATOM 976 CB GLN A 58 3.168 -5.205 0.236 1.00 0.00 C ATOM 977 CG GLN A 58 3.473 -6.586 0.790 1.00 0.00 C ATOM 978 CD GLN A 58 3.337 -6.653 2.298 1.00 0.00 C ATOM 979 OE1 GLN A 58 2.411 -6.083 2.875 1.00 0.00 O ATOM 980 NE2 GLN A 58 4.264 -7.350 2.947 1.00 0.00 N ATOM 0 H GLN A 58 5.606 -5.239 -0.119 1.00 0.00 H new ATOM 0 HA GLN A 58 3.437 -5.692 -1.838 1.00 0.00 H new ATOM 0 HB2 GLN A 58 3.524 -4.453 0.940 1.00 0.00 H new ATOM 0 HB3 GLN A 58 2.087 -5.084 0.160 1.00 0.00 H new ATOM 0 HG2 GLN A 58 2.799 -7.312 0.336 1.00 0.00 H new ATOM 0 HG3 GLN A 58 4.486 -6.871 0.507 1.00 0.00 H new ATOM 0 HE21 GLN A 58 5.014 -7.807 2.429 1.00 0.00 H new ATOM 0 HE22 GLN A 58 4.225 -7.428 3.963 1.00 0.00 H new ATOM 989 N VAL A 59 4.004 -2.528 -1.079 1.00 0.00 N ATOM 990 CA VAL A 59 3.707 -1.157 -1.476 1.00 0.00 C ATOM 991 C VAL A 59 4.202 -0.885 -2.892 1.00 0.00 C ATOM 992 O VAL A 59 3.574 -0.144 -3.649 1.00 0.00 O ATOM 993 CB VAL A 59 4.349 -0.139 -0.514 1.00 0.00 C ATOM 994 CG1 VAL A 59 3.895 1.274 -0.849 1.00 0.00 C ATOM 995 CG2 VAL A 59 4.016 -0.484 0.930 1.00 0.00 C ATOM 0 H VAL A 59 4.712 -2.612 -0.350 1.00 0.00 H new ATOM 0 HA VAL A 59 2.624 -1.041 -1.439 1.00 0.00 H new ATOM 0 HB VAL A 59 5.431 -0.187 -0.635 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.359 1.979 -0.159 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.190 1.518 -1.870 1.00 0.00 H new ATOM 0 HG13 VAL A 59 2.811 1.339 -0.759 1.00 0.00 H new ATOM 0 HG21 VAL A 59 4.478 0.246 1.594 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.935 -0.467 1.068 1.00 0.00 H new ATOM 0 HG23 VAL A 59 4.396 -1.479 1.163 1.00 0.00 H new ATOM 1005 N GLU A 60 5.330 -1.494 -3.246 1.00 0.00 N ATOM 1006 CA GLU A 60 5.907 -1.323 -4.573 1.00 0.00 C ATOM 1007 C GLU A 60 4.968 -1.869 -5.642 1.00 0.00 C ATOM 1008 O GLU A 60 4.689 -1.202 -6.638 1.00 0.00 O ATOM 1009 CB GLU A 60 7.262 -2.027 -4.658 1.00 0.00 C ATOM 1010 CG GLU A 60 8.345 -1.366 -3.819 1.00 0.00 C ATOM 1011 CD GLU A 60 9.582 -1.023 -4.626 1.00 0.00 C ATOM 1012 OE1 GLU A 60 9.505 -0.106 -5.469 1.00 0.00 O ATOM 1013 OE2 GLU A 60 10.627 -1.672 -4.413 1.00 0.00 O ATOM 0 H GLU A 60 5.862 -2.110 -2.631 1.00 0.00 H new ATOM 0 HA GLU A 60 6.051 -0.257 -4.748 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.145 -3.062 -4.336 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.585 -2.052 -5.699 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.946 -0.457 -3.369 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.622 -2.031 -3.001 1.00 0.00 H new ATOM 1020 N LYS A 61 4.482 -3.087 -5.426 1.00 0.00 N ATOM 1021 CA LYS A 61 3.569 -3.723 -6.368 1.00 0.00 C ATOM 1022 C LYS A 61 2.204 -3.047 -6.333 1.00 0.00 C ATOM 1023 O LYS A 61 1.544 -2.899 -7.362 1.00 0.00 O ATOM 1024 CB LYS A 61 3.427 -5.213 -6.047 1.00 0.00 C ATOM 1025 CG LYS A 61 4.321 -6.105 -6.892 1.00 0.00 C ATOM 1026 CD LYS A 61 5.790 -5.888 -6.568 1.00 0.00 C ATOM 1027 CE LYS A 61 6.569 -7.192 -6.617 1.00 0.00 C ATOM 1028 NZ LYS A 61 6.498 -7.831 -7.959 1.00 0.00 N ATOM 0 H LYS A 61 4.705 -3.653 -4.607 1.00 0.00 H new ATOM 0 HA LYS A 61 3.983 -3.616 -7.371 1.00 0.00 H new ATOM 0 HB2 LYS A 61 3.659 -5.373 -4.994 1.00 0.00 H new ATOM 0 HB3 LYS A 61 2.389 -5.510 -6.193 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.060 -7.150 -6.722 1.00 0.00 H new ATOM 0 HG3 LYS A 61 4.146 -5.901 -7.948 1.00 0.00 H new ATOM 0 HD2 LYS A 61 6.219 -5.180 -7.276 1.00 0.00 H new ATOM 0 HD3 LYS A 61 5.883 -5.444 -5.577 1.00 0.00 H new ATOM 0 HE2 LYS A 61 7.611 -7.002 -6.360 1.00 0.00 H new ATOM 0 HE3 LYS A 61 6.176 -7.878 -5.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 7.136 -8.652 -7.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 5.523 -8.143 -8.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 6.786 -7.145 -8.686 1.00 0.00 H new ATOM 1042 N VAL A 62 1.786 -2.634 -5.141 1.00 0.00 N ATOM 1043 CA VAL A 62 0.501 -1.967 -4.969 1.00 0.00 C ATOM 1044 C VAL A 62 0.520 -0.580 -5.606 1.00 0.00 C ATOM 1045 O VAL A 62 -0.500 -0.096 -6.089 1.00 0.00 O ATOM 1046 CB VAL A 62 0.116 -1.855 -3.476 1.00 0.00 C ATOM 1047 CG1 VAL A 62 -0.927 -0.766 -3.255 1.00 0.00 C ATOM 1048 CG2 VAL A 62 -0.391 -3.193 -2.958 1.00 0.00 C ATOM 0 H VAL A 62 2.319 -2.750 -4.279 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.250 -2.577 -5.471 1.00 0.00 H new ATOM 0 HB VAL A 62 1.010 -1.579 -2.917 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -1.177 -0.712 -2.196 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.527 0.193 -3.583 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -1.824 -1.000 -3.828 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.658 -3.098 -1.905 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.269 -3.495 -3.529 1.00 0.00 H new ATOM 0 HG23 VAL A 62 0.390 -3.945 -3.068 1.00 0.00 H new ATOM 1058 N PHE A 63 1.684 0.057 -5.600 1.00 0.00 N ATOM 1059 CA PHE A 63 1.823 1.386 -6.181 1.00 0.00 C ATOM 1060 C PHE A 63 1.730 1.324 -7.702 1.00 0.00 C ATOM 1061 O PHE A 63 1.131 2.194 -8.335 1.00 0.00 O ATOM 1062 CB PHE A 63 3.155 2.012 -5.762 1.00 0.00 C ATOM 1063 CG PHE A 63 3.295 3.452 -6.164 1.00 0.00 C ATOM 1064 CD1 PHE A 63 2.633 4.447 -5.462 1.00 0.00 C ATOM 1065 CD2 PHE A 63 4.089 3.811 -7.241 1.00 0.00 C ATOM 1066 CE1 PHE A 63 2.760 5.774 -5.829 1.00 0.00 C ATOM 1067 CE2 PHE A 63 4.219 5.136 -7.611 1.00 0.00 C ATOM 1068 CZ PHE A 63 3.554 6.119 -6.904 1.00 0.00 C ATOM 0 H PHE A 63 2.542 -0.323 -5.201 1.00 0.00 H new ATOM 0 HA PHE A 63 1.007 2.007 -5.810 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.259 1.934 -4.680 1.00 0.00 H new ATOM 0 HB3 PHE A 63 3.971 1.439 -6.203 1.00 0.00 H new ATOM 0 HD1 PHE A 63 2.011 4.183 -4.619 1.00 0.00 H new ATOM 0 HD2 PHE A 63 4.612 3.047 -7.797 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.238 6.540 -5.275 1.00 0.00 H new ATOM 0 HE2 PHE A 63 4.840 5.403 -8.453 1.00 0.00 H new ATOM 0 HZ PHE A 63 3.655 7.155 -7.192 1.00 0.00 H new ATOM 1078 N SER A 64 2.330 0.290 -8.283 1.00 0.00 N ATOM 1079 CA SER A 64 2.317 0.109 -9.730 1.00 0.00 C ATOM 1080 C SER A 64 0.955 -0.377 -10.217 1.00 0.00 C ATOM 1081 O SER A 64 0.525 -0.043 -11.321 1.00 0.00 O ATOM 1082 CB SER A 64 3.403 -0.885 -10.145 1.00 0.00 C ATOM 1083 OG SER A 64 3.563 -1.903 -9.173 1.00 0.00 O ATOM 0 H SER A 64 2.832 -0.437 -7.773 1.00 0.00 H new ATOM 0 HA SER A 64 2.516 1.077 -10.191 1.00 0.00 H new ATOM 0 HB2 SER A 64 3.143 -1.332 -11.105 1.00 0.00 H new ATOM 0 HB3 SER A 64 4.348 -0.359 -10.284 1.00 0.00 H new ATOM 0 HG SER A 64 2.693 -2.116 -8.776 1.00 0.00 H new ATOM 1089 N ILE A 65 0.286 -1.181 -9.395 1.00 0.00 N ATOM 1090 CA ILE A 65 -1.018 -1.728 -9.753 1.00 0.00 C ATOM 1091 C ILE A 65 -2.126 -0.685 -9.621 1.00 0.00 C ATOM 1092 O ILE A 65 -3.005 -0.593 -10.478 1.00 0.00 O ATOM 1093 CB ILE A 65 -1.362 -2.963 -8.892 1.00 0.00 C ATOM 1094 CG1 ILE A 65 -2.497 -3.760 -9.535 1.00 0.00 C ATOM 1095 CG2 ILE A 65 -1.732 -2.552 -7.473 1.00 0.00 C ATOM 1096 CD1 ILE A 65 -2.686 -5.135 -8.933 1.00 0.00 C ATOM 0 H ILE A 65 0.626 -1.468 -8.477 1.00 0.00 H new ATOM 0 HA ILE A 65 -0.954 -2.031 -10.798 1.00 0.00 H new ATOM 0 HB ILE A 65 -0.478 -3.598 -8.838 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -3.426 -3.198 -9.436 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -2.299 -3.863 -10.602 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -1.970 -3.440 -6.887 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -0.892 -2.029 -7.015 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -2.599 -1.892 -7.500 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -3.508 -5.643 -9.438 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -1.771 -5.715 -9.055 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -2.916 -5.039 -7.872 1.00 0.00 H new ATOM 1108 N ILE A 66 -2.086 0.095 -8.548 1.00 0.00 N ATOM 1109 CA ILE A 66 -3.095 1.124 -8.316 1.00 0.00 C ATOM 1110 C ILE A 66 -3.163 2.106 -9.482 1.00 0.00 C ATOM 1111 O ILE A 66 -4.234 2.609 -9.821 1.00 0.00 O ATOM 1112 CB ILE A 66 -2.820 1.911 -7.021 1.00 0.00 C ATOM 1113 CG1 ILE A 66 -1.430 2.548 -7.071 1.00 0.00 C ATOM 1114 CG2 ILE A 66 -2.954 1.002 -5.809 1.00 0.00 C ATOM 1115 CD1 ILE A 66 -1.087 3.347 -5.833 1.00 0.00 C ATOM 0 H ILE A 66 -1.368 0.036 -7.826 1.00 0.00 H new ATOM 0 HA ILE A 66 -4.049 0.605 -8.221 1.00 0.00 H new ATOM 0 HB ILE A 66 -3.559 2.708 -6.933 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.685 1.764 -7.206 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -1.369 3.200 -7.943 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -2.757 1.573 -4.902 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -3.965 0.596 -5.769 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -2.237 0.185 -5.886 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -0.088 3.770 -5.938 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -1.810 4.153 -5.708 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -1.115 2.695 -4.960 1.00 0.00 H new ATOM 1127 N SER A 67 -2.014 2.380 -10.089 1.00 0.00 N ATOM 1128 CA SER A 67 -1.945 3.308 -11.211 1.00 0.00 C ATOM 1129 C SER A 67 -2.613 2.724 -12.452 1.00 0.00 C ATOM 1130 O SER A 67 -3.465 3.363 -13.068 1.00 0.00 O ATOM 1131 CB SER A 67 -0.487 3.657 -11.519 1.00 0.00 C ATOM 1132 OG SER A 67 0.387 2.633 -11.074 1.00 0.00 O ATOM 0 H SER A 67 -1.118 1.973 -9.823 1.00 0.00 H new ATOM 0 HA SER A 67 -2.481 4.215 -10.930 1.00 0.00 H new ATOM 0 HB2 SER A 67 -0.364 3.804 -12.592 1.00 0.00 H new ATOM 0 HB3 SER A 67 -0.225 4.598 -11.036 1.00 0.00 H new ATOM 0 HG SER A 67 0.073 1.767 -11.407 1.00 0.00 H new ATOM 1138 N SER A 68 -2.217 1.512 -12.818 1.00 0.00 N ATOM 1139 CA SER A 68 -2.773 0.846 -13.990 1.00 0.00 C ATOM 1140 C SER A 68 -4.192 0.346 -13.727 1.00 0.00 C ATOM 1141 O SER A 68 -5.104 0.593 -14.516 1.00 0.00 O ATOM 1142 CB SER A 68 -1.876 -0.323 -14.404 1.00 0.00 C ATOM 1143 OG SER A 68 -1.482 -0.210 -15.760 1.00 0.00 O ATOM 0 H SER A 68 -1.512 0.969 -12.320 1.00 0.00 H new ATOM 0 HA SER A 68 -2.817 1.574 -14.800 1.00 0.00 H new ATOM 0 HB2 SER A 68 -0.992 -0.350 -13.767 1.00 0.00 H new ATOM 0 HB3 SER A 68 -2.407 -1.263 -14.254 1.00 0.00 H new ATOM 0 HG SER A 68 -0.909 -0.968 -15.998 1.00 0.00 H new ATOM 1149 N GLU A 69 -4.366 -0.365 -12.619 1.00 0.00 N ATOM 1150 CA GLU A 69 -5.668 -0.911 -12.254 1.00 0.00 C ATOM 1151 C GLU A 69 -6.720 0.188 -12.120 1.00 0.00 C ATOM 1152 O GLU A 69 -7.816 0.080 -12.670 1.00 0.00 O ATOM 1153 CB GLU A 69 -5.564 -1.692 -10.942 1.00 0.00 C ATOM 1154 CG GLU A 69 -6.601 -2.794 -10.808 1.00 0.00 C ATOM 1155 CD GLU A 69 -6.332 -3.707 -9.629 1.00 0.00 C ATOM 1156 OE1 GLU A 69 -5.802 -3.219 -8.609 1.00 0.00 O ATOM 1157 OE2 GLU A 69 -6.652 -4.911 -9.725 1.00 0.00 O ATOM 0 H GLU A 69 -3.620 -0.577 -11.956 1.00 0.00 H new ATOM 0 HA GLU A 69 -5.981 -1.583 -13.053 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -4.569 -2.130 -10.867 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -5.671 -1.000 -10.107 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -7.589 -2.347 -10.698 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -6.618 -3.385 -11.724 1.00 0.00 H new ATOM 1164 N LYS A 70 -6.387 1.240 -11.379 1.00 0.00 N ATOM 1165 CA LYS A 70 -7.314 2.349 -11.171 1.00 0.00 C ATOM 1166 C LYS A 70 -7.216 3.372 -12.298 1.00 0.00 C ATOM 1167 O LYS A 70 -8.215 3.702 -12.937 1.00 0.00 O ATOM 1168 CB LYS A 70 -7.041 3.027 -9.827 1.00 0.00 C ATOM 1169 CG LYS A 70 -6.775 2.049 -8.693 1.00 0.00 C ATOM 1170 CD LYS A 70 -7.974 1.150 -8.438 1.00 0.00 C ATOM 1171 CE LYS A 70 -8.698 1.535 -7.157 1.00 0.00 C ATOM 1172 NZ LYS A 70 -10.070 0.959 -7.100 1.00 0.00 N ATOM 0 H LYS A 70 -5.486 1.349 -10.914 1.00 0.00 H new ATOM 0 HA LYS A 70 -8.325 1.941 -11.168 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -6.182 3.690 -9.932 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -7.895 3.651 -9.564 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -5.906 1.438 -8.935 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -6.533 2.601 -7.785 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -8.663 1.214 -9.280 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -7.645 0.113 -8.373 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -8.123 1.190 -6.297 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -8.757 2.621 -7.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -10.530 1.245 -6.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -10.627 1.308 -7.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -10.013 -0.079 -7.142 1.00 0.00 H new ATOM 1186 N GLU A 71 -6.008 3.872 -12.538 1.00 0.00 N ATOM 1187 CA GLU A 71 -5.785 4.860 -13.587 1.00 0.00 C ATOM 1188 C GLU A 71 -6.542 6.152 -13.287 1.00 0.00 C ATOM 1189 O GLU A 71 -7.173 6.734 -14.169 1.00 0.00 O ATOM 1190 CB GLU A 71 -6.218 4.299 -14.944 1.00 0.00 C ATOM 1191 CG GLU A 71 -5.186 4.500 -16.043 1.00 0.00 C ATOM 1192 CD GLU A 71 -5.810 4.924 -17.358 1.00 0.00 C ATOM 1193 OE1 GLU A 71 -6.576 5.910 -17.362 1.00 0.00 O ATOM 1194 OE2 GLU A 71 -5.533 4.268 -18.384 1.00 0.00 O ATOM 0 H GLU A 71 -5.169 3.609 -12.021 1.00 0.00 H new ATOM 0 HA GLU A 71 -4.719 5.087 -13.621 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -6.422 3.233 -14.839 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -7.152 4.774 -15.243 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -4.466 5.255 -15.727 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -4.632 3.573 -16.190 1.00 0.00 H new