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+ -150:sc= 0.0356 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 20 TYR OH : rot 132:sc= -1.71! 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= -0.646 K(o=-0.65,f=0) USER MOD Single : A 32 THR OG1 : rot -140:sc= -0.405 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= 0.886 K(o=0.89,f=0) USER MOD Single : A 58 GLN : amide:sc=-0.00167 X(o=-0.0017,f=-0.19) USER MOD Single : A 61 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0352) USER MOD Single : A 64 SER OG : rot -38:sc= 0.694 USER MOD Single : A 67 SER OG : rot 180:sc= -0.6 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 -4.780 -6.428 1.028 1.00 0.00 N ATOM 164 CA ARG A 11 -5.558 -5.558 0.153 1.00 0.00 C ATOM 165 C ARG A 11 -5.621 -4.140 0.709 1.00 0.00 C ATOM 166 O ARG A 11 -5.713 -3.171 -0.045 1.00 0.00 O ATOM 167 CB ARG A 11 -6.973 -6.108 -0.029 1.00 0.00 C ATOM 168 CG ARG A 11 -7.554 -5.838 -1.407 1.00 0.00 C ATOM 169 CD ARG A 11 -7.044 -6.838 -2.432 1.00 0.00 C ATOM 170 NE ARG A 11 -5.876 -6.337 -3.152 1.00 0.00 N ATOM 171 CZ ARG A 11 -5.357 -6.930 -4.225 1.00 0.00 C ATOM 172 NH1 ARG A 11 -5.895 -8.045 -4.701 1.00 0.00 N ATOM 173 NH2 ARG A 11 -4.295 -6.406 -4.822 1.00 0.00 N ATOM 0 HA ARG A 11 -5.061 -5.528 -0.817 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.962 -7.183 0.148 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.626 -5.667 0.725 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.642 -5.886 -1.360 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.293 -4.828 -1.722 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.788 -7.772 -1.931 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.838 -7.065 -3.143 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.432 -5.483 -2.813 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.711 -8.453 -4.245 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.493 -8.495 -5.523 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.877 -5.549 -4.459 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.897 -6.860 -5.644 1.00 0.00 H new ATOM 187 N LYS A 12 -5.576 -4.024 2.034 1.00 0.00 N ATOM 188 CA LYS A 12 -5.635 -2.722 2.689 1.00 0.00 C ATOM 189 C LYS A 12 -4.552 -1.792 2.149 1.00 0.00 C ATOM 190 O LYS A 12 -4.742 -0.579 2.079 1.00 0.00 O ATOM 191 CB LYS A 12 -5.478 -2.881 4.203 1.00 0.00 C ATOM 192 CG LYS A 12 -6.802 -3.020 4.938 1.00 0.00 C ATOM 193 CD LYS A 12 -6.690 -3.974 6.119 1.00 0.00 C ATOM 194 CE LYS A 12 -6.920 -3.259 7.441 1.00 0.00 C ATOM 195 NZ LYS A 12 -8.334 -3.367 7.893 1.00 0.00 N ATOM 0 H LYS A 12 -5.499 -4.815 2.673 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.608 -2.280 2.476 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.864 -3.759 4.407 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.941 -2.018 4.597 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.128 -2.041 5.290 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.565 -3.381 4.249 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.418 -4.778 6.008 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.703 -4.436 6.122 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.263 -3.681 8.201 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.652 -2.208 7.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.449 -2.867 8.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.960 -2.941 7.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.583 -4.369 8.018 1.00 0.00 H new ATOM 209 N LEU A 13 -3.419 -2.369 1.759 1.00 0.00 N ATOM 210 CA LEU A 13 -2.315 -1.586 1.217 1.00 0.00 C ATOM 211 C LEU A 13 -2.768 -0.792 -0.004 1.00 0.00 C ATOM 212 O LEU A 13 -2.480 0.399 -0.128 1.00 0.00 O ATOM 213 CB LEU A 13 -1.147 -2.501 0.841 1.00 0.00 C ATOM 214 CG LEU A 13 0.241 -1.873 0.990 1.00 0.00 C ATOM 215 CD1 LEU A 13 0.315 -0.557 0.232 1.00 0.00 C ATOM 216 CD2 LEU A 13 0.575 -1.666 2.459 1.00 0.00 C ATOM 0 H LEU A 13 -3.242 -3.372 1.808 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.984 -0.887 1.985 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.193 -3.396 1.461 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.275 -2.822 -0.193 1.00 0.00 H new ATOM 0 HG LEU A 13 0.977 -2.555 0.563 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.309 -0.125 0.349 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.119 -0.735 -0.825 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.430 0.133 0.628 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.565 -1.219 2.548 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.164 -1.004 2.910 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.564 -2.627 2.974 1.00 0.00 H new ATOM 228 N LYS A 14 -3.484 -1.463 -0.900 1.00 0.00 N ATOM 229 CA LYS A 14 -3.985 -0.827 -2.112 1.00 0.00 C ATOM 230 C LYS A 14 -5.131 0.128 -1.792 1.00 0.00 C ATOM 231 O LYS A 14 -5.113 1.290 -2.194 1.00 0.00 O ATOM 232 CB LYS A 14 -4.459 -1.889 -3.107 1.00 0.00 C ATOM 233 CG LYS A 14 -4.639 -1.361 -4.521 1.00 0.00 C ATOM 234 CD LYS A 14 -5.652 -2.186 -5.297 1.00 0.00 C ATOM 235 CE LYS A 14 -7.072 -1.899 -4.839 1.00 0.00 C ATOM 236 NZ LYS A 14 -8.067 -2.759 -5.537 1.00 0.00 N ATOM 0 H LYS A 14 -3.730 -2.449 -0.809 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.171 -0.254 -2.556 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.739 -2.707 -3.123 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.405 -2.304 -2.760 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.966 -0.322 -4.484 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.681 -1.375 -5.041 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.561 -1.969 -6.361 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.434 -3.246 -5.168 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.145 -2.059 -3.763 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.307 -0.851 -5.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.971 -2.251 -5.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.717 -2.992 -6.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.209 -3.636 -4.996 1.00 0.00 H new ATOM 250 N GLN A 15 -6.128 -0.375 -1.069 1.00 0.00 N ATOM 251 CA GLN A 15 -7.291 0.425 -0.696 1.00 0.00 C ATOM 252 C GLN A 15 -6.880 1.678 0.073 1.00 0.00 C ATOM 253 O GLN A 15 -7.354 2.776 -0.215 1.00 0.00 O ATOM 254 CB GLN A 15 -8.256 -0.409 0.147 1.00 0.00 C ATOM 255 CG GLN A 15 -9.519 0.339 0.545 1.00 0.00 C ATOM 256 CD GLN A 15 -10.762 -0.524 0.447 1.00 0.00 C ATOM 257 OE1 GLN A 15 -11.669 -0.241 -0.336 1.00 0.00 O ATOM 258 NE2 GLN A 15 -10.810 -1.586 1.244 1.00 0.00 N ATOM 0 H GLN A 15 -6.154 -1.336 -0.729 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.790 0.738 -1.613 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.534 -1.303 -0.411 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.742 -0.743 1.048 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.414 0.704 1.567 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.636 1.213 -0.095 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -10.036 -1.783 1.878 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -11.621 -2.204 1.222 1.00 0.00 H new ATOM 267 N ARG A 16 -6.000 1.507 1.053 1.00 0.00 N ATOM 268 CA ARG A 16 -5.536 2.631 1.859 1.00 0.00 C ATOM 269 C ARG A 16 -4.736 3.614 1.011 1.00 0.00 C ATOM 270 O ARG A 16 -4.857 4.829 1.172 1.00 0.00 O ATOM 271 CB ARG A 16 -4.686 2.135 3.029 1.00 0.00 C ATOM 272 CG ARG A 16 -4.681 3.082 4.219 1.00 0.00 C ATOM 273 CD ARG A 16 -6.029 3.101 4.924 1.00 0.00 C ATOM 274 NE ARG A 16 -6.638 4.429 4.905 1.00 0.00 N ATOM 275 CZ ARG A 16 -7.767 4.736 5.538 1.00 0.00 C ATOM 276 NH1 ARG A 16 -8.412 3.815 6.245 1.00 0.00 N ATOM 277 NH2 ARG A 16 -8.254 5.968 5.467 1.00 0.00 N ATOM 0 H ARG A 16 -5.595 0.606 1.308 1.00 0.00 H new ATOM 0 HA ARG A 16 -6.411 3.148 2.253 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.057 1.162 3.351 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.661 1.988 2.687 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.906 2.779 4.923 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.431 4.088 3.883 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -6.699 2.388 4.444 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.903 2.775 5.956 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.170 5.164 4.375 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -8.042 2.866 6.305 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -9.277 4.056 6.728 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.763 6.680 4.927 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.120 6.203 5.953 1.00 0.00 H new ATOM 291 N VAL A 17 -3.920 3.084 0.105 1.00 0.00 N ATOM 292 CA VAL A 17 -3.104 3.922 -0.765 1.00 0.00 C ATOM 293 C VAL A 17 -3.977 4.701 -1.745 1.00 0.00 C ATOM 294 O VAL A 17 -3.863 5.921 -1.850 1.00 0.00 O ATOM 295 CB VAL A 17 -2.066 3.079 -1.543 1.00 0.00 C ATOM 296 CG1 VAL A 17 -1.514 3.846 -2.737 1.00 0.00 C ATOM 297 CG2 VAL A 17 -0.934 2.652 -0.623 1.00 0.00 C ATOM 0 H VAL A 17 -3.807 2.081 -0.045 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.570 4.628 -0.130 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.572 2.189 -1.919 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.787 3.227 -3.263 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.329 4.102 -3.413 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.030 4.759 -2.391 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.212 2.060 -1.185 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.441 3.536 -0.218 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.336 2.054 0.195 1.00 0.00 H new ATOM 307 N ILE A 18 -4.849 3.996 -2.461 1.00 0.00 N ATOM 308 CA ILE A 18 -5.730 4.640 -3.430 1.00 0.00 C ATOM 309 C ILE A 18 -6.523 5.774 -2.784 1.00 0.00 C ATOM 310 O ILE A 18 -6.729 6.824 -3.393 1.00 0.00 O ATOM 311 CB ILE A 18 -6.711 3.636 -4.071 1.00 0.00 C ATOM 312 CG1 ILE A 18 -7.600 2.993 -3.003 1.00 0.00 C ATOM 313 CG2 ILE A 18 -5.948 2.569 -4.843 1.00 0.00 C ATOM 314 CD1 ILE A 18 -8.662 2.078 -3.574 1.00 0.00 C ATOM 0 H ILE A 18 -4.964 2.985 -2.389 1.00 0.00 H new ATOM 0 HA ILE A 18 -5.088 5.047 -4.212 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.351 4.177 -4.768 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.974 2.425 -2.314 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -8.083 3.779 -2.422 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.654 1.868 -5.289 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.358 3.040 -5.629 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -5.285 2.033 -4.164 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.255 1.657 -2.762 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -9.311 2.646 -4.241 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.186 1.271 -4.131 1.00 0.00 H new ATOM 326 N GLN A 19 -6.960 5.555 -1.549 1.00 0.00 N ATOM 327 CA GLN A 19 -7.726 6.560 -0.820 1.00 0.00 C ATOM 328 C GLN A 19 -6.835 7.719 -0.388 1.00 0.00 C ATOM 329 O GLN A 19 -7.287 8.860 -0.290 1.00 0.00 O ATOM 330 CB GLN A 19 -8.393 5.931 0.406 1.00 0.00 C ATOM 331 CG GLN A 19 -9.563 5.023 0.065 1.00 0.00 C ATOM 332 CD GLN A 19 -10.739 5.209 1.004 1.00 0.00 C ATOM 333 OE1 GLN A 19 -11.236 6.321 1.181 1.00 0.00 O ATOM 334 NE2 GLN A 19 -11.188 4.118 1.613 1.00 0.00 N ATOM 0 H GLN A 19 -6.797 4.691 -1.032 1.00 0.00 H new ATOM 0 HA GLN A 19 -8.496 6.948 -1.488 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.649 5.358 0.960 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.741 6.725 1.067 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -9.885 5.220 -0.958 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.235 3.984 0.101 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -10.745 3.216 1.436 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -11.976 4.181 2.258 1.00 0.00 H new ATOM 343 N TYR A 20 -5.567 7.419 -0.126 1.00 0.00 N ATOM 344 CA TYR A 20 -4.612 8.435 0.305 1.00 0.00 C ATOM 345 C TYR A 20 -4.234 9.364 -0.846 1.00 0.00 C ATOM 346 O TYR A 20 -4.111 10.575 -0.661 1.00 0.00 O ATOM 347 CB TYR A 20 -3.354 7.774 0.873 1.00 0.00 C ATOM 348 CG TYR A 20 -3.365 7.640 2.380 1.00 0.00 C ATOM 349 CD1 TYR A 20 -3.790 8.689 3.187 1.00 0.00 C ATOM 350 CD2 TYR A 20 -2.952 6.465 2.995 1.00 0.00 C ATOM 351 CE1 TYR A 20 -3.801 8.570 4.564 1.00 0.00 C ATOM 352 CE2 TYR A 20 -2.962 6.338 4.370 1.00 0.00 C ATOM 353 CZ TYR A 20 -3.386 7.393 5.150 1.00 0.00 C ATOM 354 OH TYR A 20 -3.397 7.270 6.521 1.00 0.00 O ATOM 0 H TYR A 20 -5.176 6.480 -0.205 1.00 0.00 H new ATOM 0 HA TYR A 20 -5.089 9.031 1.083 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.243 6.784 0.430 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.482 8.357 0.575 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.117 9.612 2.731 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.617 5.637 2.388 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.133 9.394 5.178 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.639 5.417 4.832 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.826 6.425 6.770 1.00 0.00 H new ATOM 364 N LEU A 21 -4.046 8.793 -2.032 1.00 0.00 N ATOM 365 CA LEU A 21 -3.677 9.580 -3.205 1.00 0.00 C ATOM 366 C LEU A 21 -4.865 10.395 -3.706 1.00 0.00 C ATOM 367 O LEU A 21 -4.738 11.588 -3.982 1.00 0.00 O ATOM 368 CB LEU A 21 -3.159 8.676 -4.330 1.00 0.00 C ATOM 369 CG LEU A 21 -2.368 7.442 -3.878 1.00 0.00 C ATOM 370 CD1 LEU A 21 -2.845 6.200 -4.616 1.00 0.00 C ATOM 371 CD2 LEU A 21 -0.875 7.649 -4.094 1.00 0.00 C ATOM 0 H LEU A 21 -4.142 7.793 -2.206 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.881 10.262 -2.908 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.010 8.342 -4.924 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.525 9.271 -4.987 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.543 7.298 -2.812 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.272 5.335 -4.282 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.902 6.037 -4.408 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.703 6.337 -5.688 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.333 6.762 -3.767 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.681 7.822 -5.153 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.540 8.512 -3.518 1.00 0.00 H new ATOM 383 N SER A 22 -6.018 9.744 -3.820 1.00 0.00 N ATOM 384 CA SER A 22 -7.230 10.409 -4.289 1.00 0.00 C ATOM 385 C SER A 22 -7.566 11.612 -3.415 1.00 0.00 C ATOM 386 O SER A 22 -7.810 12.709 -3.918 1.00 0.00 O ATOM 387 CB SER A 22 -8.404 9.428 -4.298 1.00 0.00 C ATOM 388 OG SER A 22 -9.436 9.877 -5.159 1.00 0.00 O ATOM 0 H SER A 22 -6.139 8.757 -3.594 1.00 0.00 H new ATOM 0 HA SER A 22 -7.050 10.761 -5.305 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.059 8.446 -4.620 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.794 9.313 -3.287 1.00 0.00 H new ATOM 0 HG SER A 22 -10.174 9.232 -5.149 1.00 0.00 H new ATOM 394 N SER A 23 -7.576 11.400 -2.102 1.00 0.00 N ATOM 395 CA SER A 23 -7.883 12.469 -1.159 1.00 0.00 C ATOM 396 C SER A 23 -6.877 13.609 -1.282 1.00 0.00 C ATOM 397 O SER A 23 -7.215 14.773 -1.068 1.00 0.00 O ATOM 398 CB SER A 23 -7.888 11.930 0.273 1.00 0.00 C ATOM 399 OG SER A 23 -8.712 12.719 1.112 1.00 0.00 O ATOM 0 H SER A 23 -7.375 10.499 -1.668 1.00 0.00 H new ATOM 0 HA SER A 23 -8.874 12.855 -1.397 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.242 10.899 0.276 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.871 11.918 0.664 1.00 0.00 H new ATOM 0 HG SER A 23 -8.699 12.353 2.021 1.00 0.00 H new ATOM 405 N ASN A 24 -5.641 13.266 -1.628 1.00 0.00 N ATOM 406 CA ASN A 24 -4.585 14.260 -1.781 1.00 0.00 C ATOM 407 C ASN A 24 -3.288 13.609 -2.248 1.00 0.00 C ATOM 408 O ASN A 24 -3.156 12.385 -2.234 1.00 0.00 O ATOM 409 CB ASN A 24 -4.353 14.995 -0.459 1.00 0.00 C ATOM 410 CG ASN A 24 -3.909 14.061 0.650 1.00 0.00 C ATOM 411 OD1 ASN A 24 -2.716 13.919 0.918 1.00 0.00 O ATOM 412 ND2 ASN A 24 -4.871 13.419 1.302 1.00 0.00 N ATOM 0 H ASN A 24 -5.346 12.306 -1.808 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.903 14.978 -2.538 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.598 15.768 -0.604 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -5.272 15.499 -0.160 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -4.634 12.778 2.059 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.847 13.567 1.046 1.00 0.00 H new ATOM 419 N ARG A 25 -2.333 14.434 -2.664 1.00 0.00 N ATOM 420 CA ARG A 25 -1.046 13.938 -3.137 1.00 0.00 C ATOM 421 C ARG A 25 -0.345 13.121 -2.055 1.00 0.00 C ATOM 422 O ARG A 25 0.317 12.125 -2.346 1.00 0.00 O ATOM 423 CB ARG A 25 -0.155 15.103 -3.569 1.00 0.00 C ATOM 424 CG ARG A 25 -0.308 15.476 -5.035 1.00 0.00 C ATOM 425 CD ARG A 25 0.960 16.108 -5.588 1.00 0.00 C ATOM 426 NE ARG A 25 1.522 15.333 -6.691 1.00 0.00 N ATOM 427 CZ ARG A 25 2.778 15.454 -7.117 1.00 0.00 C ATOM 428 NH1 ARG A 25 3.603 16.318 -6.537 1.00 0.00 N ATOM 429 NH2 ARG A 25 3.209 14.710 -8.126 1.00 0.00 N ATOM 0 H ARG A 25 -2.426 15.450 -2.683 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.228 13.290 -3.995 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.387 15.974 -2.955 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.886 14.844 -3.375 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.553 14.586 -5.614 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.141 16.170 -5.149 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.741 17.120 -5.930 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.699 16.194 -4.792 1.00 0.00 H new ATOM 0 HE ARG A 25 0.918 14.660 -7.162 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.276 16.893 -5.761 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.564 16.406 -6.868 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.579 14.046 -8.575 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.171 14.802 -8.453 1.00 0.00 H new ATOM 520 N ASP A 31 7.088 8.046 -3.993 1.00 0.00 N ATOM 521 CA ASP A 31 7.518 6.826 -4.665 1.00 0.00 C ATOM 522 C ASP A 31 7.154 5.594 -3.843 1.00 0.00 C ATOM 523 O ASP A 31 6.572 5.707 -2.763 1.00 0.00 O ATOM 524 CB ASP A 31 9.026 6.860 -4.916 1.00 0.00 C ATOM 525 CG ASP A 31 9.404 6.255 -6.253 1.00 0.00 C ATOM 526 OD1 ASP A 31 8.995 5.105 -6.521 1.00 0.00 O ATOM 527 OD2 ASP A 31 10.107 6.931 -7.034 1.00 0.00 O ATOM 0 HA ASP A 31 7.000 6.767 -5.622 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.375 7.892 -4.876 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.536 6.320 -4.119 1.00 0.00 H new ATOM 532 N THR A 32 7.501 4.420 -4.358 1.00 0.00 N ATOM 533 CA THR A 32 7.211 3.167 -3.671 1.00 0.00 C ATOM 534 C THR A 32 7.852 3.144 -2.288 1.00 0.00 C ATOM 535 O THR A 32 7.163 3.009 -1.276 1.00 0.00 O ATOM 536 CB THR A 32 7.712 1.982 -4.497 1.00 0.00 C ATOM 537 OG1 THR A 32 9.121 2.030 -4.639 1.00 0.00 O ATOM 538 CG2 THR A 32 7.113 1.923 -5.886 1.00 0.00 C ATOM 0 H THR A 32 7.984 4.310 -5.250 1.00 0.00 H new ATOM 0 HA THR A 32 6.130 3.088 -3.552 1.00 0.00 H new ATOM 0 HB THR A 32 7.400 1.095 -3.947 1.00 0.00 H new ATOM 0 HG1 THR A 32 9.367 1.764 -5.550 1.00 0.00 H new ATOM 0 HG21 THR A 32 7.511 1.059 -6.418 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.029 1.835 -5.811 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.367 2.832 -6.431 1.00 0.00 H new ATOM 546 N GLY A 33 9.173 3.280 -2.250 1.00 0.00 N ATOM 547 CA GLY A 33 9.883 3.274 -0.985 1.00 0.00 C ATOM 548 C GLY A 33 9.430 4.387 -0.063 1.00 0.00 C ATOM 549 O GLY A 33 9.431 4.231 1.158 1.00 0.00 O ATOM 0 H GLY A 33 9.765 3.394 -3.073 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.733 2.314 -0.492 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.952 3.373 -1.171 1.00 0.00 H new ATOM 553 N ILE A 34 9.043 5.515 -0.649 1.00 0.00 N ATOM 554 CA ILE A 34 8.584 6.661 0.126 1.00 0.00 C ATOM 555 C ILE A 34 7.197 6.409 0.707 1.00 0.00 C ATOM 556 O ILE A 34 6.922 6.754 1.856 1.00 0.00 O ATOM 557 CB ILE A 34 8.544 7.940 -0.733 1.00 0.00 C ATOM 558 CG1 ILE A 34 9.868 8.121 -1.478 1.00 0.00 C ATOM 559 CG2 ILE A 34 8.249 9.153 0.135 1.00 0.00 C ATOM 560 CD1 ILE A 34 9.899 9.348 -2.363 1.00 0.00 C ATOM 0 H ILE A 34 9.038 5.660 -1.659 1.00 0.00 H new ATOM 0 HA ILE A 34 9.297 6.801 0.939 1.00 0.00 H new ATOM 0 HB ILE A 34 7.745 7.841 -1.468 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.679 8.186 -0.752 1.00 0.00 H new ATOM 0 HG13 ILE A 34 10.056 7.238 -2.088 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.224 10.048 -0.487 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.284 9.024 0.624 1.00 0.00 H new ATOM 0 HG23 ILE A 34 9.028 9.258 0.891 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.867 9.414 -2.860 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.110 9.276 -3.112 1.00 0.00 H new ATOM 0 HD13 ILE A 34 9.742 10.239 -1.755 1.00 0.00 H new ATOM 572 N LEU A 35 6.326 5.806 -0.097 1.00 0.00 N ATOM 573 CA LEU A 35 4.967 5.507 0.336 1.00 0.00 C ATOM 574 C LEU A 35 4.967 4.486 1.468 1.00 0.00 C ATOM 575 O LEU A 35 4.261 4.647 2.463 1.00 0.00 O ATOM 576 CB LEU A 35 4.141 4.982 -0.840 1.00 0.00 C ATOM 577 CG LEU A 35 2.669 5.396 -0.834 1.00 0.00 C ATOM 578 CD1 LEU A 35 1.932 4.768 -2.007 1.00 0.00 C ATOM 579 CD2 LEU A 35 2.011 5.005 0.481 1.00 0.00 C ATOM 0 H LEU A 35 6.538 5.515 -1.051 1.00 0.00 H new ATOM 0 HA LEU A 35 4.519 6.429 0.705 1.00 0.00 H new ATOM 0 HB2 LEU A 35 4.596 5.329 -1.768 1.00 0.00 H new ATOM 0 HB3 LEU A 35 4.196 3.893 -0.846 1.00 0.00 H new ATOM 0 HG LEU A 35 2.616 6.480 -0.937 1.00 0.00 H new ATOM 0 HD11 LEU A 35 0.886 5.074 -1.986 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.387 5.097 -2.941 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.994 3.682 -1.936 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.964 5.307 0.468 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.075 3.925 0.613 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.522 5.502 1.305 1.00 0.00 H new ATOM 591 N ALA A 36 5.764 3.434 1.310 1.00 0.00 N ATOM 592 CA ALA A 36 5.855 2.385 2.319 1.00 0.00 C ATOM 593 C ALA A 36 6.282 2.952 3.669 1.00 0.00 C ATOM 594 O ALA A 36 5.775 2.542 4.713 1.00 0.00 O ATOM 595 CB ALA A 36 6.827 1.304 1.868 1.00 0.00 C ATOM 0 H ALA A 36 6.356 3.285 0.493 1.00 0.00 H new ATOM 0 HA ALA A 36 4.865 1.945 2.438 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.886 0.527 2.630 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.478 0.869 0.932 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.814 1.742 1.719 1.00 0.00 H new ATOM 601 N SER A 37 7.214 3.898 3.640 1.00 0.00 N ATOM 602 CA SER A 37 7.708 4.521 4.862 1.00 0.00 C ATOM 603 C SER A 37 6.615 5.347 5.534 1.00 0.00 C ATOM 604 O SER A 37 6.452 5.304 6.753 1.00 0.00 O ATOM 605 CB SER A 37 8.918 5.406 4.557 1.00 0.00 C ATOM 606 OG SER A 37 10.128 4.684 4.702 1.00 0.00 O ATOM 0 H SER A 37 7.642 4.250 2.784 1.00 0.00 H new ATOM 0 HA SER A 37 8.011 3.728 5.546 1.00 0.00 H new ATOM 0 HB2 SER A 37 8.842 5.794 3.541 1.00 0.00 H new ATOM 0 HB3 SER A 37 8.922 6.266 5.227 1.00 0.00 H new ATOM 0 HG SER A 37 10.886 5.272 4.500 1.00 0.00 H new ATOM 612 N ASP A 38 5.870 6.098 4.729 1.00 0.00 N ATOM 613 CA ASP A 38 4.791 6.934 5.245 1.00 0.00 C ATOM 614 C ASP A 38 3.610 6.079 5.695 1.00 0.00 C ATOM 615 O ASP A 38 3.064 6.280 6.781 1.00 0.00 O ATOM 616 CB ASP A 38 4.338 7.933 4.180 1.00 0.00 C ATOM 617 CG ASP A 38 3.854 9.239 4.780 1.00 0.00 C ATOM 618 OD1 ASP A 38 2.921 9.201 5.609 1.00 0.00 O ATOM 619 OD2 ASP A 38 4.408 10.299 4.420 1.00 0.00 O ATOM 0 H ASP A 38 5.993 6.145 3.718 1.00 0.00 H new ATOM 0 HA ASP A 38 5.169 7.482 6.108 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.165 8.134 3.499 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.538 7.490 3.587 1.00 0.00 H new ATOM 624 N LEU A 39 3.221 5.126 4.854 1.00 0.00 N ATOM 625 CA LEU A 39 2.104 4.239 5.161 1.00 0.00 C ATOM 626 C LEU A 39 2.337 3.507 6.481 1.00 0.00 C ATOM 627 O LEU A 39 1.409 3.311 7.266 1.00 0.00 O ATOM 628 CB LEU A 39 1.905 3.227 4.030 1.00 0.00 C ATOM 629 CG LEU A 39 0.447 2.944 3.661 1.00 0.00 C ATOM 630 CD1 LEU A 39 -0.271 4.231 3.282 1.00 0.00 C ATOM 631 CD2 LEU A 39 0.374 1.935 2.524 1.00 0.00 C ATOM 0 H LEU A 39 3.664 4.948 3.953 1.00 0.00 H new ATOM 0 HA LEU A 39 1.204 4.847 5.258 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.424 3.590 3.143 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.380 2.288 4.315 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.052 2.520 4.532 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -1.306 4.008 3.023 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.249 4.922 4.125 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.227 4.687 2.426 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.669 1.744 2.273 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.890 2.333 1.650 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.849 1.004 2.833 1.00 0.00 H new ATOM 643 N GLN A 40 3.581 3.105 6.716 1.00 0.00 N ATOM 644 CA GLN A 40 3.939 2.394 7.939 1.00 0.00 C ATOM 645 C GLN A 40 3.973 3.340 9.135 1.00 0.00 C ATOM 646 O GLN A 40 3.509 2.996 10.223 1.00 0.00 O ATOM 647 CB GLN A 40 5.297 1.711 7.775 1.00 0.00 C ATOM 648 CG GLN A 40 5.202 0.281 7.272 1.00 0.00 C ATOM 649 CD GLN A 40 6.550 -0.290 6.878 1.00 0.00 C ATOM 650 OE1 GLN A 40 7.003 -1.287 7.437 1.00 0.00 O ATOM 651 NE2 GLN A 40 7.200 0.345 5.908 1.00 0.00 N ATOM 0 H GLN A 40 4.360 3.259 6.075 1.00 0.00 H new ATOM 0 HA GLN A 40 3.177 1.637 8.124 1.00 0.00 H new ATOM 0 HB2 GLN A 40 5.905 2.292 7.081 1.00 0.00 H new ATOM 0 HB3 GLN A 40 5.815 1.716 8.734 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.760 -0.344 8.048 1.00 0.00 H new ATOM 0 HG3 GLN A 40 4.532 0.246 6.413 1.00 0.00 H new ATOM 0 HE21 GLN A 40 6.787 1.169 5.472 1.00 0.00 H new ATOM 0 HE22 GLN A 40 8.112 0.008 5.600 1.00 0.00 H new ATOM 660 N ARG A 41 4.528 4.529 8.930 1.00 0.00 N ATOM 661 CA ARG A 41 4.627 5.521 9.996 1.00 0.00 C ATOM 662 C ARG A 41 3.250 5.877 10.546 1.00 0.00 C ATOM 663 O ARG A 41 3.042 5.895 11.760 1.00 0.00 O ATOM 664 CB ARG A 41 5.324 6.782 9.484 1.00 0.00 C ATOM 665 CG ARG A 41 5.891 7.657 10.591 1.00 0.00 C ATOM 666 CD ARG A 41 7.369 7.385 10.814 1.00 0.00 C ATOM 667 NE ARG A 41 8.214 8.377 10.151 1.00 0.00 N ATOM 668 CZ ARG A 41 9.505 8.549 10.420 1.00 0.00 C ATOM 669 NH1 ARG A 41 10.106 7.798 11.336 1.00 0.00 N ATOM 670 NH2 ARG A 41 10.201 9.473 9.770 1.00 0.00 N ATOM 0 H ARG A 41 4.916 4.830 8.036 1.00 0.00 H new ATOM 0 HA ARG A 41 5.217 5.087 10.803 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.132 6.493 8.811 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.615 7.366 8.898 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.748 8.707 10.336 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.343 7.476 11.516 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.580 7.385 11.883 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.615 6.391 10.440 1.00 0.00 H new ATOM 0 HE ARG A 41 7.788 8.972 9.440 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.577 7.085 11.838 1.00 0.00 H new ATOM 0 HH12 ARG A 41 11.096 7.935 11.538 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.746 10.052 9.064 1.00 0.00 H new ATOM 0 HH22 ARG A 41 11.191 9.605 9.976 1.00 0.00 H new ATOM 684 N LEU A 42 2.311 6.157 9.650 1.00 0.00 N ATOM 685 CA LEU A 42 0.954 6.512 10.052 1.00 0.00 C ATOM 686 C LEU A 42 0.222 5.304 10.630 1.00 0.00 C ATOM 687 O LEU A 42 -0.603 5.442 11.533 1.00 0.00 O ATOM 688 CB LEU A 42 0.171 7.086 8.867 1.00 0.00 C ATOM 689 CG LEU A 42 0.247 6.269 7.572 1.00 0.00 C ATOM 690 CD1 LEU A 42 -1.000 5.414 7.405 1.00 0.00 C ATOM 691 CD2 LEU A 42 0.431 7.188 6.371 1.00 0.00 C ATOM 0 H LEU A 42 2.463 6.145 8.642 1.00 0.00 H new ATOM 0 HA LEU A 42 1.024 7.275 10.827 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.876 7.180 9.156 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.538 8.092 8.664 1.00 0.00 H new ATOM 0 HG LEU A 42 1.111 5.607 7.634 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.927 4.842 6.480 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.088 4.730 8.249 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.879 6.057 7.366 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.483 6.591 5.461 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.412 7.876 6.306 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.354 7.756 6.486 1.00 0.00 H new ATOM 929 N ARG A 56 8.103 -3.671 1.516 1.00 0.00 N ATOM 930 CA ARG A 56 8.583 -2.808 0.442 1.00 0.00 C ATOM 931 C ARG A 56 8.091 -3.309 -0.912 1.00 0.00 C ATOM 932 O ARG A 56 7.655 -2.524 -1.754 1.00 0.00 O ATOM 933 CB ARG A 56 10.111 -2.748 0.452 1.00 0.00 C ATOM 934 CG ARG A 56 10.673 -1.734 1.436 1.00 0.00 C ATOM 935 CD ARG A 56 10.877 -0.378 0.781 1.00 0.00 C ATOM 936 NE ARG A 56 10.603 0.722 1.704 1.00 0.00 N ATOM 937 CZ ARG A 56 11.459 1.137 2.635 1.00 0.00 C ATOM 938 NH1 ARG A 56 12.641 0.548 2.770 1.00 0.00 N ATOM 939 NH2 ARG A 56 11.132 2.143 3.434 1.00 0.00 N ATOM 0 HA ARG A 56 8.187 -1.806 0.607 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.504 -3.735 0.696 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.463 -2.504 -0.550 1.00 0.00 H new ATOM 0 HG2 ARG A 56 9.994 -1.632 2.283 1.00 0.00 H new ATOM 0 HG3 ARG A 56 11.623 -2.096 1.830 1.00 0.00 H new ATOM 0 HD2 ARG A 56 11.902 -0.301 0.419 1.00 0.00 H new ATOM 0 HD3 ARG A 56 10.225 -0.293 -0.088 1.00 0.00 H new ATOM 0 HE ARG A 56 9.704 1.199 1.630 1.00 0.00 H new ATOM 0 HH11 ARG A 56 12.897 -0.227 2.158 1.00 0.00 H new ATOM 0 HH12 ARG A 56 13.293 0.870 3.485 1.00 0.00 H new ATOM 0 HH21 ARG A 56 10.225 2.599 3.335 1.00 0.00 H new ATOM 0 HH22 ARG A 56 11.788 2.461 4.148 1.00 0.00 H new ATOM 953 N ILE A 57 8.160 -4.620 -1.110 1.00 0.00 N ATOM 954 CA ILE A 57 7.719 -5.228 -2.359 1.00 0.00 C ATOM 955 C ILE A 57 6.208 -5.109 -2.516 1.00 0.00 C ATOM 956 O ILE A 57 5.699 -4.946 -3.626 1.00 0.00 O ATOM 957 CB ILE A 57 8.122 -6.714 -2.436 1.00 0.00 C ATOM 958 CG1 ILE A 57 9.617 -6.875 -2.154 1.00 0.00 C ATOM 959 CG2 ILE A 57 7.771 -7.290 -3.799 1.00 0.00 C ATOM 960 CD1 ILE A 57 9.974 -8.207 -1.531 1.00 0.00 C ATOM 0 H ILE A 57 8.517 -5.282 -0.421 1.00 0.00 H new ATOM 0 HA ILE A 57 8.211 -4.689 -3.169 1.00 0.00 H new ATOM 0 HB ILE A 57 7.566 -7.264 -1.677 1.00 0.00 H new ATOM 0 HG12 ILE A 57 10.169 -6.760 -3.087 1.00 0.00 H new ATOM 0 HG13 ILE A 57 9.942 -6.074 -1.490 1.00 0.00 H new ATOM 0 HG21 ILE A 57 8.062 -8.340 -3.836 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.697 -7.205 -3.964 1.00 0.00 H new ATOM 0 HG23 ILE A 57 8.302 -6.738 -4.575 1.00 0.00 H new ATOM 0 HD11 ILE A 57 11.049 -8.252 -1.359 1.00 0.00 H new ATOM 0 HD12 ILE A 57 9.450 -8.317 -0.582 1.00 0.00 H new ATOM 0 HD13 ILE A 57 9.680 -9.013 -2.203 1.00 0.00 H new ATOM 972 N GLN A 58 5.493 -5.191 -1.398 1.00 0.00 N ATOM 973 CA GLN A 58 4.039 -5.090 -1.413 1.00 0.00 C ATOM 974 C GLN A 58 3.604 -3.692 -1.846 1.00 0.00 C ATOM 975 O GLN A 58 2.721 -3.539 -2.689 1.00 0.00 O ATOM 976 CB GLN A 58 3.468 -5.415 -0.031 1.00 0.00 C ATOM 977 CG GLN A 58 2.508 -6.593 -0.032 1.00 0.00 C ATOM 978 CD GLN A 58 1.057 -6.161 0.040 1.00 0.00 C ATOM 979 OE1 GLN A 58 0.644 -5.486 0.983 1.00 0.00 O ATOM 980 NE2 GLN A 58 0.275 -6.551 -0.960 1.00 0.00 N ATOM 0 H GLN A 58 5.897 -5.327 -0.471 1.00 0.00 H new ATOM 0 HA GLN A 58 3.652 -5.813 -2.131 1.00 0.00 H new ATOM 0 HB2 GLN A 58 4.290 -5.628 0.652 1.00 0.00 H new ATOM 0 HB3 GLN A 58 2.952 -4.536 0.356 1.00 0.00 H new ATOM 0 HG2 GLN A 58 2.663 -7.183 -0.935 1.00 0.00 H new ATOM 0 HG3 GLN A 58 2.733 -7.241 0.815 1.00 0.00 H new ATOM 0 HE21 GLN A 58 0.661 -7.110 -1.721 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -0.711 -6.292 -0.967 1.00 0.00 H new ATOM 989 N VAL A 59 4.238 -2.678 -1.268 1.00 0.00 N ATOM 990 CA VAL A 59 3.924 -1.294 -1.599 1.00 0.00 C ATOM 991 C VAL A 59 4.394 -0.958 -3.009 1.00 0.00 C ATOM 992 O VAL A 59 3.764 -0.170 -3.714 1.00 0.00 O ATOM 993 CB VAL A 59 4.574 -0.315 -0.602 1.00 0.00 C ATOM 994 CG1 VAL A 59 4.109 1.110 -0.869 1.00 0.00 C ATOM 995 CG2 VAL A 59 4.265 -0.724 0.831 1.00 0.00 C ATOM 0 H VAL A 59 4.972 -2.789 -0.568 1.00 0.00 H new ATOM 0 HA VAL A 59 2.841 -1.186 -1.540 1.00 0.00 H new ATOM 0 HB VAL A 59 5.655 -0.352 -0.741 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.579 1.786 -0.155 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.389 1.400 -1.882 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.026 1.165 -0.762 1.00 0.00 H new ATOM 0 HG21 VAL A 59 4.733 -0.020 1.519 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.186 -0.720 0.986 1.00 0.00 H new ATOM 0 HG23 VAL A 59 4.654 -1.725 1.016 1.00 0.00 H new ATOM 1005 N GLU A 60 5.502 -1.569 -3.415 1.00 0.00 N ATOM 1006 CA GLU A 60 6.054 -1.344 -4.746 1.00 0.00 C ATOM 1007 C GLU A 60 5.083 -1.832 -5.814 1.00 0.00 C ATOM 1008 O GLU A 60 4.840 -1.147 -6.808 1.00 0.00 O ATOM 1009 CB GLU A 60 7.397 -2.062 -4.893 1.00 0.00 C ATOM 1010 CG GLU A 60 8.591 -1.209 -4.497 1.00 0.00 C ATOM 1011 CD GLU A 60 9.914 -1.893 -4.780 1.00 0.00 C ATOM 1012 OE1 GLU A 60 9.938 -3.140 -4.842 1.00 0.00 O ATOM 1013 OE2 GLU A 60 10.928 -1.181 -4.939 1.00 0.00 O ATOM 0 H GLU A 60 6.035 -2.223 -2.842 1.00 0.00 H new ATOM 0 HA GLU A 60 6.211 -0.273 -4.877 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.386 -2.963 -4.280 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.517 -2.382 -5.928 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.552 -0.263 -5.037 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.528 -0.973 -3.435 1.00 0.00 H new ATOM 1020 N LYS A 61 4.524 -3.018 -5.595 1.00 0.00 N ATOM 1021 CA LYS A 61 3.571 -3.598 -6.532 1.00 0.00 C ATOM 1022 C LYS A 61 2.220 -2.901 -6.420 1.00 0.00 C ATOM 1023 O LYS A 61 1.550 -2.659 -7.423 1.00 0.00 O ATOM 1024 CB LYS A 61 3.411 -5.098 -6.271 1.00 0.00 C ATOM 1025 CG LYS A 61 4.307 -5.965 -7.140 1.00 0.00 C ATOM 1026 CD LYS A 61 5.777 -5.744 -6.821 1.00 0.00 C ATOM 1027 CE LYS A 61 6.619 -5.690 -8.087 1.00 0.00 C ATOM 1028 NZ LYS A 61 6.505 -6.942 -8.886 1.00 0.00 N ATOM 0 H LYS A 61 4.715 -3.596 -4.776 1.00 0.00 H new ATOM 0 HA LYS A 61 3.954 -3.456 -7.542 1.00 0.00 H new ATOM 0 HB2 LYS A 61 3.629 -5.301 -5.223 1.00 0.00 H new ATOM 0 HB3 LYS A 61 2.372 -5.379 -6.441 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.055 -7.015 -6.990 1.00 0.00 H new ATOM 0 HG3 LYS A 61 4.124 -5.740 -8.191 1.00 0.00 H new ATOM 0 HD2 LYS A 61 5.894 -4.814 -6.265 1.00 0.00 H new ATOM 0 HD3 LYS A 61 6.136 -6.548 -6.178 1.00 0.00 H new ATOM 0 HE2 LYS A 61 6.305 -4.842 -8.695 1.00 0.00 H new ATOM 0 HE3 LYS A 61 7.663 -5.523 -7.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 7.194 -6.921 -9.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 6.698 -7.762 -8.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 5.544 -7.019 -9.276 1.00 0.00 H new ATOM 1042 N VAL A 62 1.829 -2.578 -5.191 1.00 0.00 N ATOM 1043 CA VAL A 62 0.562 -1.904 -4.947 1.00 0.00 C ATOM 1044 C VAL A 62 0.561 -0.516 -5.585 1.00 0.00 C ATOM 1045 O VAL A 62 -0.477 -0.028 -6.030 1.00 0.00 O ATOM 1046 CB VAL A 62 0.268 -1.787 -3.434 1.00 0.00 C ATOM 1047 CG1 VAL A 62 -0.747 -0.686 -3.154 1.00 0.00 C ATOM 1048 CG2 VAL A 62 -0.226 -3.120 -2.888 1.00 0.00 C ATOM 0 H VAL A 62 2.372 -2.773 -4.350 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.224 -2.507 -5.402 1.00 0.00 H new ATOM 0 HB VAL A 62 1.196 -1.522 -2.928 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.934 -0.627 -2.082 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.355 0.268 -3.507 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -1.679 -0.910 -3.673 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.429 -3.023 -1.821 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.140 -3.410 -3.407 1.00 0.00 H new ATOM 0 HG23 VAL A 62 0.537 -3.882 -3.044 1.00 0.00 H new ATOM 1058 N PHE A 63 1.729 0.111 -5.630 1.00 0.00 N ATOM 1059 CA PHE A 63 1.857 1.436 -6.223 1.00 0.00 C ATOM 1060 C PHE A 63 1.719 1.357 -7.740 1.00 0.00 C ATOM 1061 O PHE A 63 1.085 2.209 -8.364 1.00 0.00 O ATOM 1062 CB PHE A 63 3.204 2.059 -5.848 1.00 0.00 C ATOM 1063 CG PHE A 63 3.386 3.455 -6.371 1.00 0.00 C ATOM 1064 CD1 PHE A 63 2.849 4.538 -5.692 1.00 0.00 C ATOM 1065 CD2 PHE A 63 4.094 3.686 -7.539 1.00 0.00 C ATOM 1066 CE1 PHE A 63 3.015 5.824 -6.170 1.00 0.00 C ATOM 1067 CE2 PHE A 63 4.263 4.970 -8.021 1.00 0.00 C ATOM 1068 CZ PHE A 63 3.723 6.040 -7.335 1.00 0.00 C ATOM 0 H PHE A 63 2.599 -0.275 -5.264 1.00 0.00 H new ATOM 0 HA PHE A 63 1.058 2.067 -5.833 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.300 2.071 -4.762 1.00 0.00 H new ATOM 0 HB3 PHE A 63 4.006 1.429 -6.232 1.00 0.00 H new ATOM 0 HD1 PHE A 63 2.295 4.375 -4.779 1.00 0.00 H new ATOM 0 HD2 PHE A 63 4.519 2.853 -8.079 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.591 6.659 -5.632 1.00 0.00 H new ATOM 0 HE2 PHE A 63 4.817 5.137 -8.933 1.00 0.00 H new ATOM 0 HZ PHE A 63 3.854 7.044 -7.710 1.00 0.00 H new ATOM 1078 N SER A 64 2.322 0.328 -8.325 1.00 0.00 N ATOM 1079 CA SER A 64 2.273 0.127 -9.768 1.00 0.00 C ATOM 1080 C SER A 64 0.908 -0.390 -10.211 1.00 0.00 C ATOM 1081 O SER A 64 0.453 -0.098 -11.317 1.00 0.00 O ATOM 1082 CB SER A 64 3.366 -0.850 -10.204 1.00 0.00 C ATOM 1083 OG SER A 64 3.016 -2.185 -9.881 1.00 0.00 O ATOM 0 H SER A 64 2.852 -0.382 -7.820 1.00 0.00 H new ATOM 0 HA SER A 64 2.442 1.093 -10.245 1.00 0.00 H new ATOM 0 HB2 SER A 64 3.528 -0.763 -11.278 1.00 0.00 H new ATOM 0 HB3 SER A 64 4.306 -0.589 -9.718 1.00 0.00 H new ATOM 0 HG SER A 64 2.557 -2.203 -9.015 1.00 0.00 H new ATOM 1089 N ILE A 65 0.263 -1.172 -9.349 1.00 0.00 N ATOM 1090 CA ILE A 65 -1.043 -1.740 -9.668 1.00 0.00 C ATOM 1091 C ILE A 65 -2.154 -0.700 -9.551 1.00 0.00 C ATOM 1092 O ILE A 65 -3.038 -0.629 -10.401 1.00 0.00 O ATOM 1093 CB ILE A 65 -1.368 -2.951 -8.763 1.00 0.00 C ATOM 1094 CG1 ILE A 65 -2.486 -3.791 -9.384 1.00 0.00 C ATOM 1095 CG2 ILE A 65 -1.755 -2.502 -7.362 1.00 0.00 C ATOM 1096 CD1 ILE A 65 -2.642 -5.155 -8.748 1.00 0.00 C ATOM 0 H ILE A 65 0.622 -1.426 -8.428 1.00 0.00 H new ATOM 0 HA ILE A 65 -0.992 -2.078 -10.703 1.00 0.00 H new ATOM 0 HB ILE A 65 -0.470 -3.564 -8.682 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -3.428 -3.249 -9.297 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -2.287 -3.916 -10.448 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -1.978 -3.375 -6.749 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -0.929 -1.947 -6.917 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -2.636 -1.862 -7.415 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -3.452 -5.695 -9.238 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -1.714 -5.716 -8.858 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -2.872 -5.038 -7.689 1.00 0.00 H new ATOM 1108 N ILE A 66 -2.105 0.107 -8.496 1.00 0.00 N ATOM 1109 CA ILE A 66 -3.114 1.138 -8.279 1.00 0.00 C ATOM 1110 C ILE A 66 -3.193 2.095 -9.464 1.00 0.00 C ATOM 1111 O ILE A 66 -4.266 2.586 -9.804 1.00 0.00 O ATOM 1112 CB ILE A 66 -2.828 1.949 -7.000 1.00 0.00 C ATOM 1113 CG1 ILE A 66 -1.434 2.573 -7.065 1.00 0.00 C ATOM 1114 CG2 ILE A 66 -2.967 1.062 -5.770 1.00 0.00 C ATOM 1115 CD1 ILE A 66 -1.064 3.365 -5.829 1.00 0.00 C ATOM 0 H ILE A 66 -1.380 0.067 -7.780 1.00 0.00 H new ATOM 0 HA ILE A 66 -4.068 0.622 -8.168 1.00 0.00 H new ATOM 0 HB ILE A 66 -3.558 2.755 -6.926 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.698 1.783 -7.213 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -1.379 3.227 -7.935 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -2.762 1.648 -4.874 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -3.981 0.665 -5.720 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -2.257 0.237 -5.834 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -0.062 3.778 -5.948 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -1.777 4.178 -5.691 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -1.086 2.711 -4.957 1.00 0.00 H new ATOM 1127 N SER A 67 -2.052 2.360 -10.089 1.00 0.00 N ATOM 1128 CA SER A 67 -2.005 3.264 -11.232 1.00 0.00 C ATOM 1129 C SER A 67 -2.656 2.636 -12.461 1.00 0.00 C ATOM 1130 O SER A 67 -3.503 3.250 -13.108 1.00 0.00 O ATOM 1131 CB SER A 67 -0.557 3.643 -11.547 1.00 0.00 C ATOM 1132 OG SER A 67 0.271 3.488 -10.407 1.00 0.00 O ATOM 0 H SER A 67 -1.150 1.964 -9.825 1.00 0.00 H new ATOM 0 HA SER A 67 -2.564 4.163 -10.971 1.00 0.00 H new ATOM 0 HB2 SER A 67 -0.183 3.020 -12.359 1.00 0.00 H new ATOM 0 HB3 SER A 67 -0.515 4.676 -11.893 1.00 0.00 H new ATOM 0 HG SER A 67 1.191 3.735 -10.635 1.00 0.00 H new ATOM 1138 N SER A 68 -2.247 1.414 -12.783 1.00 0.00 N ATOM 1139 CA SER A 68 -2.780 0.707 -13.943 1.00 0.00 C ATOM 1140 C SER A 68 -4.199 0.197 -13.695 1.00 0.00 C ATOM 1141 O SER A 68 -5.069 0.317 -14.558 1.00 0.00 O ATOM 1142 CB SER A 68 -1.865 -0.463 -14.309 1.00 0.00 C ATOM 1143 OG SER A 68 -0.965 -0.104 -15.342 1.00 0.00 O ATOM 0 H SER A 68 -1.547 0.891 -12.257 1.00 0.00 H new ATOM 0 HA SER A 68 -2.820 1.415 -14.771 1.00 0.00 H new ATOM 0 HB2 SER A 68 -1.305 -0.780 -13.429 1.00 0.00 H new ATOM 0 HB3 SER A 68 -2.467 -1.314 -14.627 1.00 0.00 H new ATOM 0 HG SER A 68 -0.391 -0.869 -15.556 1.00 0.00 H new ATOM 1149 N GLU A 69 -4.422 -0.389 -12.523 1.00 0.00 N ATOM 1150 CA GLU A 69 -5.730 -0.935 -12.176 1.00 0.00 C ATOM 1151 C GLU A 69 -6.801 0.150 -12.103 1.00 0.00 C ATOM 1152 O GLU A 69 -7.875 0.010 -12.688 1.00 0.00 O ATOM 1153 CB GLU A 69 -5.651 -1.678 -10.840 1.00 0.00 C ATOM 1154 CG GLU A 69 -6.659 -2.807 -10.714 1.00 0.00 C ATOM 1155 CD GLU A 69 -6.393 -3.695 -9.514 1.00 0.00 C ATOM 1156 OE1 GLU A 69 -6.423 -3.180 -8.377 1.00 0.00 O ATOM 1157 OE2 GLU A 69 -6.156 -4.905 -9.712 1.00 0.00 O ATOM 0 H GLU A 69 -3.714 -0.498 -11.797 1.00 0.00 H new ATOM 0 HA GLU A 69 -6.015 -1.629 -12.966 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -4.647 -2.083 -10.717 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -5.809 -0.968 -10.028 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -7.662 -2.387 -10.635 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -6.637 -3.412 -11.621 1.00 0.00 H new ATOM 1164 N LYS A 70 -6.512 1.229 -11.380 1.00 0.00 N ATOM 1165 CA LYS A 70 -7.469 2.323 -11.238 1.00 0.00 C ATOM 1166 C LYS A 70 -7.344 3.318 -12.389 1.00 0.00 C ATOM 1167 O LYS A 70 -8.339 3.686 -13.013 1.00 0.00 O ATOM 1168 CB LYS A 70 -7.274 3.037 -9.898 1.00 0.00 C ATOM 1169 CG LYS A 70 -8.339 2.698 -8.869 1.00 0.00 C ATOM 1170 CD LYS A 70 -7.913 1.534 -7.988 1.00 0.00 C ATOM 1171 CE LYS A 70 -8.718 1.486 -6.700 1.00 0.00 C ATOM 1172 NZ LYS A 70 -10.062 0.879 -6.906 1.00 0.00 N ATOM 0 H LYS A 70 -5.630 1.369 -10.887 1.00 0.00 H new ATOM 0 HA LYS A 70 -8.471 1.895 -11.266 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -6.295 2.776 -9.495 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -7.273 4.114 -10.066 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -8.538 3.572 -8.248 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -9.271 2.449 -9.377 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -8.040 0.599 -8.533 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -6.853 1.624 -7.752 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -8.171 0.912 -5.952 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -8.833 2.496 -6.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -10.579 0.865 -6.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -10.594 1.441 -7.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -9.953 -0.094 -7.258 1.00 0.00 H new ATOM 1186 N GLU A 71 -6.118 3.753 -12.663 1.00 0.00 N ATOM 1187 CA GLU A 71 -5.867 4.708 -13.738 1.00 0.00 C ATOM 1188 C GLU A 71 -6.602 6.021 -13.482 1.00 0.00 C ATOM 1189 O GLU A 71 -7.606 6.053 -12.770 1.00 0.00 O ATOM 1190 CB GLU A 71 -6.300 4.121 -15.083 1.00 0.00 C ATOM 1191 CG GLU A 71 -5.334 3.084 -15.632 1.00 0.00 C ATOM 1192 CD GLU A 71 -6.004 2.103 -16.574 1.00 0.00 C ATOM 1193 OE1 GLU A 71 -7.252 2.031 -16.569 1.00 0.00 O ATOM 1194 OE2 GLU A 71 -5.282 1.405 -17.318 1.00 0.00 O ATOM 0 H GLU A 71 -5.283 3.460 -12.156 1.00 0.00 H new ATOM 0 HA GLU A 71 -4.796 4.911 -13.767 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -7.284 3.666 -14.972 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -6.403 4.929 -15.807 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -4.524 3.590 -16.157 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -4.885 2.537 -14.803 1.00 0.00 H new