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 Set 1.1: A 23 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 24 ASN :FLIP amide:sc= -0.0045 F(o=-0.8,f=-0.0045) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.058 K(o=-0.058,f=-0.94) USER MOD Single : A 19 GLN : amide:sc= -0.23 K(o=-0.23,f=-2.2!) USER MOD Single : A 20 TYR OH : rot 120:sc= -0.726 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 149:sc= 1.18 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.256 K(o=-0.26,f=-1.7!) USER MOD Single : A 58 GLN : amide:sc= -0.0376 K(o=-0.038,f=-0.6) USER MOD Single : A 61 LYS NZ :NH3+ -145:sc= -0.863 (180deg=-3.49!) USER MOD Single : A 64 SER OG : rot -81:sc= 1.15 USER MOD Single : A 67 SER OG : rot 180:sc= 0 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 -4.694 -6.655 0.011 1.00 0.00 N ATOM 164 CA ARG A 11 -5.624 -5.723 -0.617 1.00 0.00 C ATOM 165 C ARG A 11 -5.662 -4.392 0.128 1.00 0.00 C ATOM 166 O ARG A 11 -5.889 -3.341 -0.472 1.00 0.00 O ATOM 167 CB ARG A 11 -7.027 -6.331 -0.669 1.00 0.00 C ATOM 168 CG ARG A 11 -7.835 -5.893 -1.880 1.00 0.00 C ATOM 169 CD ARG A 11 -9.061 -6.771 -2.082 1.00 0.00 C ATOM 170 NE ARG A 11 -10.297 -5.993 -2.081 1.00 0.00 N ATOM 171 CZ ARG A 11 -11.504 -6.519 -1.887 1.00 0.00 C ATOM 172 NH1 ARG A 11 -11.642 -7.823 -1.676 1.00 0.00 N ATOM 173 NH2 ARG A 11 -12.577 -5.740 -1.903 1.00 0.00 N ATOM 0 HA ARG A 11 -5.275 -5.535 -1.632 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.943 -7.418 -0.672 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.567 -6.056 0.237 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.146 -4.856 -1.755 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.208 -5.932 -2.770 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.971 -7.308 -3.027 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -9.104 -7.521 -1.292 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.231 -4.987 -2.238 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.820 -8.427 -1.662 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -12.570 -8.220 -1.528 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -12.477 -4.738 -2.064 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.502 -6.143 -1.754 1.00 0.00 H new ATOM 187 N LYS A 12 -5.439 -4.441 1.439 1.00 0.00 N ATOM 188 CA LYS A 12 -5.452 -3.235 2.258 1.00 0.00 C ATOM 189 C LYS A 12 -4.438 -2.216 1.748 1.00 0.00 C ATOM 190 O LYS A 12 -4.721 -1.022 1.693 1.00 0.00 O ATOM 191 CB LYS A 12 -5.150 -3.572 3.718 1.00 0.00 C ATOM 192 CG LYS A 12 -6.377 -3.992 4.512 1.00 0.00 C ATOM 193 CD LYS A 12 -6.804 -5.411 4.171 1.00 0.00 C ATOM 194 CE LYS A 12 -7.207 -6.187 5.414 1.00 0.00 C ATOM 195 NZ LYS A 12 -7.856 -7.483 5.075 1.00 0.00 N ATOM 0 H LYS A 12 -5.248 -5.300 1.954 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.449 -2.800 2.190 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.413 -4.375 3.752 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.698 -2.703 4.197 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.163 -3.922 5.578 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.198 -3.305 4.306 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.640 -5.382 3.472 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.986 -5.927 3.668 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.325 -6.372 6.028 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.891 -5.584 6.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.115 -7.981 5.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.712 -7.306 4.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.195 -8.069 4.526 1.00 0.00 H new ATOM 209 N LEU A 13 -3.256 -2.695 1.377 1.00 0.00 N ATOM 210 CA LEU A 13 -2.206 -1.818 0.873 1.00 0.00 C ATOM 211 C LEU A 13 -2.697 -1.020 -0.330 1.00 0.00 C ATOM 212 O LEU A 13 -2.386 0.162 -0.474 1.00 0.00 O ATOM 213 CB LEU A 13 -0.969 -2.634 0.492 1.00 0.00 C ATOM 214 CG LEU A 13 0.369 -1.932 0.727 1.00 0.00 C ATOM 215 CD1 LEU A 13 0.391 -0.579 0.035 1.00 0.00 C ATOM 216 CD2 LEU A 13 0.634 -1.775 2.217 1.00 0.00 C ATOM 0 H LEU A 13 -3.001 -3.682 1.415 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.939 -1.118 1.665 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.978 -3.565 1.059 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.041 -2.903 -0.562 1.00 0.00 H new ATOM 0 HG LEU A 13 1.160 -2.548 0.300 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.351 -0.095 0.214 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.248 -0.716 -1.037 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.410 0.045 0.431 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.590 -1.274 2.366 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.161 -1.181 2.667 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.663 -2.758 2.687 1.00 0.00 H new ATOM 228 N LYS A 14 -3.473 -1.674 -1.188 1.00 0.00 N ATOM 229 CA LYS A 14 -4.014 -1.024 -2.375 1.00 0.00 C ATOM 230 C LYS A 14 -5.157 -0.085 -2.003 1.00 0.00 C ATOM 231 O LYS A 14 -5.163 1.084 -2.387 1.00 0.00 O ATOM 232 CB LYS A 14 -4.507 -2.069 -3.378 1.00 0.00 C ATOM 233 CG LYS A 14 -4.649 -1.535 -4.795 1.00 0.00 C ATOM 234 CD LYS A 14 -5.586 -2.399 -5.625 1.00 0.00 C ATOM 235 CE LYS A 14 -7.041 -2.145 -5.267 1.00 0.00 C ATOM 236 NZ LYS A 14 -7.895 -3.337 -5.532 1.00 0.00 N ATOM 0 H LYS A 14 -3.741 -2.653 -1.083 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.216 -0.439 -2.834 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.814 -2.910 -3.384 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.471 -2.453 -3.045 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.027 -0.513 -4.764 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.669 -1.498 -5.271 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.430 -2.194 -6.684 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.349 -3.451 -5.466 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.114 -1.873 -4.214 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.413 -1.297 -5.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.880 -3.123 -5.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.846 -3.581 -6.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.556 -4.140 -4.965 1.00 0.00 H new ATOM 250 N GLN A 15 -6.124 -0.607 -1.253 1.00 0.00 N ATOM 251 CA GLN A 15 -7.277 0.179 -0.827 1.00 0.00 C ATOM 252 C GLN A 15 -6.850 1.369 0.027 1.00 0.00 C ATOM 253 O GLN A 15 -7.343 2.483 -0.152 1.00 0.00 O ATOM 254 CB GLN A 15 -8.255 -0.699 -0.043 1.00 0.00 C ATOM 255 CG GLN A 15 -9.540 0.015 0.342 1.00 0.00 C ATOM 256 CD GLN A 15 -10.668 -0.249 -0.638 1.00 0.00 C ATOM 257 OE1 GLN A 15 -10.434 -0.643 -1.780 1.00 0.00 O ATOM 258 NE2 GLN A 15 -11.900 -0.034 -0.193 1.00 0.00 N ATOM 0 H GLN A 15 -6.131 -1.574 -0.927 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.771 0.560 -1.721 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.502 -1.576 -0.641 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.764 -1.058 0.861 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.846 -0.306 1.338 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.354 1.088 0.396 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -12.048 0.293 0.762 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -12.699 -0.196 -0.806 1.00 0.00 H new ATOM 267 N ARG A 16 -5.934 1.126 0.957 1.00 0.00 N ATOM 268 CA ARG A 16 -5.446 2.180 1.839 1.00 0.00 C ATOM 269 C ARG A 16 -4.694 3.246 1.047 1.00 0.00 C ATOM 270 O ARG A 16 -4.869 4.442 1.277 1.00 0.00 O ATOM 271 CB ARG A 16 -4.536 1.594 2.922 1.00 0.00 C ATOM 272 CG ARG A 16 -4.564 2.375 4.227 1.00 0.00 C ATOM 273 CD ARG A 16 -4.712 1.455 5.428 1.00 0.00 C ATOM 274 NE ARG A 16 -5.794 0.489 5.251 1.00 0.00 N ATOM 275 CZ ARG A 16 -7.084 0.789 5.380 1.00 0.00 C ATOM 276 NH1 ARG A 16 -7.457 2.025 5.688 1.00 0.00 N ATOM 277 NH2 ARG A 16 -8.005 -0.148 5.201 1.00 0.00 N ATOM 0 H ARG A 16 -5.515 0.211 1.120 1.00 0.00 H new ATOM 0 HA ARG A 16 -6.308 2.646 2.316 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.834 0.564 3.118 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.513 1.564 2.548 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.647 2.955 4.324 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -5.390 3.086 4.209 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.775 0.923 5.594 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.902 2.052 6.320 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.546 -0.472 5.015 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.753 2.750 5.827 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.447 2.250 5.786 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.725 -1.100 4.964 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -8.994 0.083 5.300 1.00 0.00 H new ATOM 291 N VAL A 17 -3.856 2.805 0.114 1.00 0.00 N ATOM 292 CA VAL A 17 -3.081 3.727 -0.707 1.00 0.00 C ATOM 293 C VAL A 17 -3.992 4.546 -1.619 1.00 0.00 C ATOM 294 O VAL A 17 -3.915 5.773 -1.639 1.00 0.00 O ATOM 295 CB VAL A 17 -2.027 2.972 -1.554 1.00 0.00 C ATOM 296 CG1 VAL A 17 -1.571 3.804 -2.747 1.00 0.00 C ATOM 297 CG2 VAL A 17 -0.834 2.585 -0.691 1.00 0.00 C ATOM 0 H VAL A 17 -3.697 1.819 -0.091 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.560 4.406 -0.032 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.495 2.066 -1.939 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.832 3.244 -3.320 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.428 4.029 -3.382 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.127 4.735 -2.393 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.101 2.055 -1.300 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.379 3.484 -0.276 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.167 1.938 0.121 1.00 0.00 H new ATOM 307 N ILE A 18 -4.852 3.867 -2.374 1.00 0.00 N ATOM 308 CA ILE A 18 -5.765 4.554 -3.285 1.00 0.00 C ATOM 309 C ILE A 18 -6.578 5.617 -2.552 1.00 0.00 C ATOM 310 O ILE A 18 -6.846 6.689 -3.092 1.00 0.00 O ATOM 311 CB ILE A 18 -6.727 3.569 -3.981 1.00 0.00 C ATOM 312 CG1 ILE A 18 -7.607 2.856 -2.953 1.00 0.00 C ATOM 313 CG2 ILE A 18 -5.945 2.559 -4.810 1.00 0.00 C ATOM 314 CD1 ILE A 18 -8.646 1.948 -3.575 1.00 0.00 C ATOM 0 H ILE A 18 -4.936 2.850 -2.374 1.00 0.00 H new ATOM 0 HA ILE A 18 -5.147 5.033 -4.044 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.375 4.136 -4.649 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.973 2.268 -2.289 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -8.109 3.602 -2.337 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.638 1.871 -5.294 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.364 3.083 -5.569 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -5.272 1.999 -4.161 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.234 1.475 -2.788 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -9.304 2.534 -4.217 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.150 1.180 -4.168 1.00 0.00 H new ATOM 326 N GLN A 19 -6.961 5.314 -1.315 1.00 0.00 N ATOM 327 CA GLN A 19 -7.736 6.247 -0.507 1.00 0.00 C ATOM 328 C GLN A 19 -6.870 7.415 -0.046 1.00 0.00 C ATOM 329 O GLN A 19 -7.353 8.536 0.108 1.00 0.00 O ATOM 330 CB GLN A 19 -8.332 5.529 0.705 1.00 0.00 C ATOM 331 CG GLN A 19 -9.592 4.740 0.387 1.00 0.00 C ATOM 332 CD GLN A 19 -10.511 4.602 1.585 1.00 0.00 C ATOM 333 OE1 GLN A 19 -10.400 5.348 2.556 1.00 0.00 O ATOM 334 NE2 GLN A 19 -11.427 3.641 1.520 1.00 0.00 N ATOM 0 H GLN A 19 -6.747 4.431 -0.852 1.00 0.00 H new ATOM 0 HA GLN A 19 -8.545 6.639 -1.123 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.585 4.852 1.119 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.559 6.264 1.477 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.129 5.232 -0.424 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.315 3.748 0.030 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -11.483 3.045 0.694 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -12.074 3.500 2.296 1.00 0.00 H new ATOM 343 N TYR A 20 -5.586 7.143 0.175 1.00 0.00 N ATOM 344 CA TYR A 20 -4.653 8.170 0.623 1.00 0.00 C ATOM 345 C TYR A 20 -4.323 9.146 -0.505 1.00 0.00 C ATOM 346 O TYR A 20 -4.190 10.348 -0.277 1.00 0.00 O ATOM 347 CB TYR A 20 -3.367 7.525 1.151 1.00 0.00 C ATOM 348 CG TYR A 20 -3.180 7.677 2.644 1.00 0.00 C ATOM 349 CD1 TYR A 20 -3.464 8.879 3.280 1.00 0.00 C ATOM 350 CD2 TYR A 20 -2.719 6.619 3.416 1.00 0.00 C ATOM 351 CE1 TYR A 20 -3.293 9.022 4.645 1.00 0.00 C ATOM 352 CE2 TYR A 20 -2.547 6.753 4.782 1.00 0.00 C ATOM 353 CZ TYR A 20 -2.834 7.956 5.390 1.00 0.00 C ATOM 354 OH TYR A 20 -2.664 8.095 6.748 1.00 0.00 O ATOM 0 H TYR A 20 -5.170 6.220 0.051 1.00 0.00 H new ATOM 0 HA TYR A 20 -5.130 8.729 1.428 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.374 6.464 0.901 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.512 7.968 0.640 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.824 9.715 2.699 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.491 5.676 2.942 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.518 9.963 5.125 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.190 5.920 5.369 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.233 7.450 7.217 1.00 0.00 H new ATOM 364 N LEU A 21 -4.192 8.622 -1.720 1.00 0.00 N ATOM 365 CA LEU A 21 -3.877 9.455 -2.876 1.00 0.00 C ATOM 366 C LEU A 21 -5.085 10.290 -3.288 1.00 0.00 C ATOM 367 O LEU A 21 -4.956 11.473 -3.607 1.00 0.00 O ATOM 368 CB LEU A 21 -3.416 8.592 -4.057 1.00 0.00 C ATOM 369 CG LEU A 21 -2.535 7.392 -3.692 1.00 0.00 C ATOM 370 CD1 LEU A 21 -2.973 6.152 -4.460 1.00 0.00 C ATOM 371 CD2 LEU A 21 -1.071 7.697 -3.966 1.00 0.00 C ATOM 0 H LEU A 21 -4.298 7.629 -1.929 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.067 10.126 -2.592 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.298 8.227 -4.584 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.867 9.225 -4.755 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.651 7.196 -2.626 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.336 5.311 -4.187 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.008 5.918 -4.213 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.889 6.339 -5.531 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.463 6.832 -3.700 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.938 7.922 -5.024 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.761 8.556 -3.371 1.00 0.00 H new ATOM 383 N SER A 22 -6.260 9.667 -3.279 1.00 0.00 N ATOM 384 CA SER A 22 -7.492 10.352 -3.654 1.00 0.00 C ATOM 385 C SER A 22 -7.793 11.500 -2.694 1.00 0.00 C ATOM 386 O SER A 22 -8.058 12.624 -3.120 1.00 0.00 O ATOM 387 CB SER A 22 -8.662 9.367 -3.669 1.00 0.00 C ATOM 388 OG SER A 22 -9.811 9.947 -4.263 1.00 0.00 O ATOM 0 H SER A 22 -6.384 8.689 -3.016 1.00 0.00 H new ATOM 0 HA SER A 22 -7.358 10.765 -4.654 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.379 8.470 -4.219 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.893 9.057 -2.650 1.00 0.00 H new ATOM 0 HG SER A 22 -10.544 9.296 -4.262 1.00 0.00 H new ATOM 394 N SER A 23 -7.751 11.209 -1.398 1.00 0.00 N ATOM 395 CA SER A 23 -8.020 12.218 -0.380 1.00 0.00 C ATOM 396 C SER A 23 -7.020 13.366 -0.475 1.00 0.00 C ATOM 397 O SER A 23 -7.347 14.514 -0.171 1.00 0.00 O ATOM 398 CB SER A 23 -7.967 11.594 1.016 1.00 0.00 C ATOM 399 OG SER A 23 -8.336 12.533 2.009 1.00 0.00 O ATOM 0 H SER A 23 -7.533 10.284 -1.028 1.00 0.00 H new ATOM 0 HA SER A 23 -9.020 12.615 -0.554 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.635 10.734 1.059 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.960 11.226 1.215 1.00 0.00 H new ATOM 0 HG SER A 23 -8.295 12.109 2.892 1.00 0.00 H new ATOM 405 N ASN A 24 -5.802 13.048 -0.900 1.00 0.00 N ATOM 406 CA ASN A 24 -4.755 14.054 -1.037 1.00 0.00 C ATOM 407 C ASN A 24 -3.512 13.457 -1.688 1.00 0.00 C ATOM 408 O ASN A 24 -3.324 12.241 -1.692 1.00 0.00 O ATOM 409 CB ASN A 24 -4.400 14.639 0.331 1.00 0.00 C ATOM 410 CG ASN A 24 -3.846 13.596 1.281 1.00 0.00 C ATOM 411 OD1 ASN A 24 -4.724 12.752 1.809 1.00 0.00 O flip ATOM 412 ND2 ASN A 24 -2.643 13.550 1.538 1.00 0.00 N flip ATOM 0 H ASN A 24 -5.516 12.103 -1.155 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.131 14.852 -1.678 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.667 15.435 0.203 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -5.289 15.091 0.771 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -2.004 14.219 1.109 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -2.285 12.843 2.180 1.00 0.00 H new ATOM 419 N ARG A 25 -2.666 14.321 -2.239 1.00 0.00 N ATOM 420 CA ARG A 25 -1.441 13.879 -2.895 1.00 0.00 C ATOM 421 C ARG A 25 -0.549 13.113 -1.923 1.00 0.00 C ATOM 422 O ARG A 25 0.149 12.178 -2.314 1.00 0.00 O ATOM 423 CB ARG A 25 -0.682 15.080 -3.465 1.00 0.00 C ATOM 424 CG ARG A 25 -1.283 15.622 -4.751 1.00 0.00 C ATOM 425 CD ARG A 25 -0.757 17.011 -5.071 1.00 0.00 C ATOM 426 NE ARG A 25 -1.026 17.392 -6.456 1.00 0.00 N ATOM 427 CZ ARG A 25 -0.994 18.648 -6.898 1.00 0.00 C ATOM 428 NH1 ARG A 25 -0.704 19.643 -6.071 1.00 0.00 N ATOM 429 NH2 ARG A 25 -1.253 18.907 -8.173 1.00 0.00 N ATOM 0 H ARG A 25 -2.806 15.331 -2.244 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.716 13.210 -3.711 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.663 15.875 -2.719 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.353 14.791 -3.650 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.052 14.946 -5.574 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.369 15.655 -4.660 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.216 17.736 -4.400 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.317 17.043 -4.888 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.251 16.654 -7.123 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.504 19.449 -5.090 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.681 20.603 -6.416 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.476 18.145 -8.813 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.229 19.868 -8.513 1.00 0.00 H new ATOM 520 N ASP A 31 7.028 8.371 -4.309 1.00 0.00 N ATOM 521 CA ASP A 31 7.470 7.153 -4.977 1.00 0.00 C ATOM 522 C ASP A 31 7.185 5.925 -4.117 1.00 0.00 C ATOM 523 O ASP A 31 6.677 6.040 -3.002 1.00 0.00 O ATOM 524 CB ASP A 31 8.964 7.234 -5.293 1.00 0.00 C ATOM 525 CG ASP A 31 9.236 7.897 -6.630 1.00 0.00 C ATOM 526 OD1 ASP A 31 9.335 9.142 -6.665 1.00 0.00 O ATOM 527 OD2 ASP A 31 9.351 7.171 -7.639 1.00 0.00 O ATOM 0 HA ASP A 31 6.913 7.057 -5.909 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.470 7.791 -4.504 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.387 6.230 -5.296 1.00 0.00 H new ATOM 532 N THR A 32 7.517 4.750 -4.644 1.00 0.00 N ATOM 533 CA THR A 32 7.297 3.499 -3.924 1.00 0.00 C ATOM 534 C THR A 32 8.046 3.500 -2.596 1.00 0.00 C ATOM 535 O THR A 32 7.445 3.341 -1.533 1.00 0.00 O ATOM 536 CB THR A 32 7.746 2.311 -4.776 1.00 0.00 C ATOM 537 OG1 THR A 32 9.095 2.463 -5.179 1.00 0.00 O ATOM 538 CG2 THR A 32 6.912 2.120 -6.025 1.00 0.00 C ATOM 0 H THR A 32 7.939 4.638 -5.566 1.00 0.00 H new ATOM 0 HA THR A 32 6.230 3.407 -3.720 1.00 0.00 H new ATOM 0 HB THR A 32 7.621 1.436 -4.138 1.00 0.00 H new ATOM 0 HG1 THR A 32 9.511 1.580 -5.268 1.00 0.00 H new ATOM 0 HG21 THR A 32 7.284 1.261 -6.583 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.872 1.949 -5.746 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.978 3.013 -6.647 1.00 0.00 H new ATOM 546 N GLY A 33 9.361 3.684 -2.663 1.00 0.00 N ATOM 547 CA GLY A 33 10.170 3.705 -1.458 1.00 0.00 C ATOM 548 C GLY A 33 9.730 4.786 -0.491 1.00 0.00 C ATOM 549 O GLY A 33 9.837 4.624 0.725 1.00 0.00 O ATOM 0 H GLY A 33 9.881 3.819 -3.530 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.111 2.734 -0.966 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.214 3.863 -1.727 1.00 0.00 H new ATOM 553 N ILE A 34 9.232 5.893 -1.034 1.00 0.00 N ATOM 554 CA ILE A 34 8.770 7.006 -0.216 1.00 0.00 C ATOM 555 C ILE A 34 7.418 6.693 0.414 1.00 0.00 C ATOM 556 O ILE A 34 7.203 6.937 1.602 1.00 0.00 O ATOM 557 CB ILE A 34 8.651 8.299 -1.047 1.00 0.00 C ATOM 558 CG1 ILE A 34 9.955 8.569 -1.799 1.00 0.00 C ATOM 559 CG2 ILE A 34 8.296 9.477 -0.152 1.00 0.00 C ATOM 560 CD1 ILE A 34 9.912 9.815 -2.657 1.00 0.00 C ATOM 0 H ILE A 34 9.139 6.042 -2.039 1.00 0.00 H new ATOM 0 HA ILE A 34 9.510 7.156 0.570 1.00 0.00 H new ATOM 0 HB ILE A 34 7.851 8.170 -1.777 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.768 8.662 -1.079 1.00 0.00 H new ATOM 0 HG13 ILE A 34 10.185 7.711 -2.430 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.216 10.381 -0.755 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.343 9.285 0.342 1.00 0.00 H new ATOM 0 HG23 ILE A 34 9.074 9.610 0.600 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.870 9.943 -3.160 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.121 9.717 -3.401 1.00 0.00 H new ATOM 0 HD13 ILE A 34 9.713 10.683 -2.028 1.00 0.00 H new ATOM 572 N LEU A 35 6.510 6.150 -0.389 1.00 0.00 N ATOM 573 CA LEU A 35 5.178 5.801 0.087 1.00 0.00 C ATOM 574 C LEU A 35 5.254 4.749 1.187 1.00 0.00 C ATOM 575 O LEU A 35 4.565 4.844 2.201 1.00 0.00 O ATOM 576 CB LEU A 35 4.319 5.288 -1.069 1.00 0.00 C ATOM 577 CG LEU A 35 2.814 5.503 -0.902 1.00 0.00 C ATOM 578 CD1 LEU A 35 2.056 4.884 -2.066 1.00 0.00 C ATOM 579 CD2 LEU A 35 2.336 4.918 0.419 1.00 0.00 C ATOM 0 H LEU A 35 6.673 5.942 -1.374 1.00 0.00 H new ATOM 0 HA LEU A 35 4.718 6.699 0.499 1.00 0.00 H new ATOM 0 HB2 LEU A 35 4.641 5.780 -1.987 1.00 0.00 H new ATOM 0 HB3 LEU A 35 4.506 4.222 -1.196 1.00 0.00 H new ATOM 0 HG LEU A 35 2.617 6.575 -0.894 1.00 0.00 H new ATOM 0 HD11 LEU A 35 0.987 5.046 -1.931 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.379 5.348 -2.998 1.00 0.00 H new ATOM 0 HD13 LEU A 35 2.259 3.814 -2.104 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.263 5.080 0.522 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.545 3.849 0.440 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.857 5.406 1.243 1.00 0.00 H new ATOM 591 N ALA A 36 6.099 3.743 0.978 1.00 0.00 N ATOM 592 CA ALA A 36 6.266 2.672 1.952 1.00 0.00 C ATOM 593 C ALA A 36 6.719 3.222 3.299 1.00 0.00 C ATOM 594 O ALA A 36 6.306 2.733 4.351 1.00 0.00 O ATOM 595 CB ALA A 36 7.264 1.644 1.437 1.00 0.00 C ATOM 0 H ALA A 36 6.678 3.648 0.143 1.00 0.00 H new ATOM 0 HA ALA A 36 5.300 2.187 2.093 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.380 0.849 2.174 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.900 1.221 0.501 1.00 0.00 H new ATOM 0 HB3 ALA A 36 8.227 2.125 1.268 1.00 0.00 H new ATOM 601 N SER A 37 7.568 4.244 3.261 1.00 0.00 N ATOM 602 CA SER A 37 8.076 4.863 4.479 1.00 0.00 C ATOM 603 C SER A 37 7.000 5.714 5.145 1.00 0.00 C ATOM 604 O SER A 37 6.889 5.745 6.369 1.00 0.00 O ATOM 605 CB SER A 37 9.303 5.720 4.168 1.00 0.00 C ATOM 606 OG SER A 37 10.272 5.617 5.198 1.00 0.00 O ATOM 0 H SER A 37 7.919 4.661 2.399 1.00 0.00 H new ATOM 0 HA SER A 37 8.364 4.069 5.168 1.00 0.00 H new ATOM 0 HB2 SER A 37 9.740 5.405 3.221 1.00 0.00 H new ATOM 0 HB3 SER A 37 9.003 6.761 4.050 1.00 0.00 H new ATOM 0 HG SER A 37 11.047 6.173 4.974 1.00 0.00 H new ATOM 612 N ASP A 38 6.210 6.405 4.331 1.00 0.00 N ATOM 613 CA ASP A 38 5.143 7.258 4.842 1.00 0.00 C ATOM 614 C ASP A 38 3.959 6.422 5.321 1.00 0.00 C ATOM 615 O ASP A 38 3.335 6.736 6.335 1.00 0.00 O ATOM 616 CB ASP A 38 4.687 8.241 3.761 1.00 0.00 C ATOM 617 CG ASP A 38 5.437 9.557 3.825 1.00 0.00 C ATOM 618 OD1 ASP A 38 6.680 9.528 3.933 1.00 0.00 O ATOM 619 OD2 ASP A 38 4.780 10.617 3.766 1.00 0.00 O ATOM 0 H ASP A 38 6.288 6.391 3.314 1.00 0.00 H new ATOM 0 HA ASP A 38 5.534 7.818 5.691 1.00 0.00 H new ATOM 0 HB2 ASP A 38 4.832 7.790 2.779 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.619 8.429 3.871 1.00 0.00 H new ATOM 624 N LEU A 39 3.657 5.358 4.584 1.00 0.00 N ATOM 625 CA LEU A 39 2.548 4.478 4.934 1.00 0.00 C ATOM 626 C LEU A 39 2.821 3.757 6.251 1.00 0.00 C ATOM 627 O LEU A 39 1.934 3.632 7.096 1.00 0.00 O ATOM 628 CB LEU A 39 2.307 3.458 3.818 1.00 0.00 C ATOM 629 CG LEU A 39 0.845 3.056 3.609 1.00 0.00 C ATOM 630 CD1 LEU A 39 -0.025 4.285 3.393 1.00 0.00 C ATOM 631 CD2 LEU A 39 0.723 2.099 2.432 1.00 0.00 C ATOM 0 H LEU A 39 4.164 5.085 3.742 1.00 0.00 H new ATOM 0 HA LEU A 39 1.654 5.090 5.055 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.692 3.867 2.884 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.887 2.561 4.036 1.00 0.00 H new ATOM 0 HG LEU A 39 0.496 2.547 4.507 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -1.060 3.977 3.246 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.040 4.935 4.266 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.321 4.825 2.512 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.322 1.822 2.295 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.091 2.585 1.528 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.313 1.204 2.628 1.00 0.00 H new ATOM 643 N GLN A 40 4.052 3.282 6.422 1.00 0.00 N ATOM 644 CA GLN A 40 4.437 2.575 7.639 1.00 0.00 C ATOM 645 C GLN A 40 4.601 3.539 8.811 1.00 0.00 C ATOM 646 O GLN A 40 4.352 3.178 9.961 1.00 0.00 O ATOM 647 CB GLN A 40 5.735 1.792 7.416 1.00 0.00 C ATOM 648 CG GLN A 40 6.956 2.675 7.212 1.00 0.00 C ATOM 649 CD GLN A 40 7.982 2.518 8.318 1.00 0.00 C ATOM 650 OE1 GLN A 40 8.049 1.480 8.976 1.00 0.00 O ATOM 651 NE2 GLN A 40 8.787 3.552 8.529 1.00 0.00 N ATOM 0 H GLN A 40 4.799 3.374 5.734 1.00 0.00 H new ATOM 0 HA GLN A 40 3.638 1.875 7.884 1.00 0.00 H new ATOM 0 HB2 GLN A 40 5.908 1.141 8.273 1.00 0.00 H new ATOM 0 HB3 GLN A 40 5.615 1.147 6.545 1.00 0.00 H new ATOM 0 HG2 GLN A 40 7.419 2.433 6.255 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.641 3.717 7.159 1.00 0.00 H new ATOM 0 HE21 GLN A 40 8.696 4.393 7.960 1.00 0.00 H new ATOM 0 HE22 GLN A 40 9.496 3.505 9.261 1.00 0.00 H new ATOM 660 N ARG A 41 5.022 4.766 8.514 1.00 0.00 N ATOM 661 CA ARG A 41 5.217 5.773 9.553 1.00 0.00 C ATOM 662 C ARG A 41 3.897 6.105 10.241 1.00 0.00 C ATOM 663 O ARG A 41 3.816 6.133 11.469 1.00 0.00 O ATOM 664 CB ARG A 41 5.826 7.044 8.956 1.00 0.00 C ATOM 665 CG ARG A 41 6.383 7.999 10.000 1.00 0.00 C ATOM 666 CD ARG A 41 7.855 7.732 10.269 1.00 0.00 C ATOM 667 NE ARG A 41 8.606 8.968 10.485 1.00 0.00 N ATOM 668 CZ ARG A 41 9.900 9.004 10.792 1.00 0.00 C ATOM 669 NH1 ARG A 41 10.590 7.878 10.921 1.00 0.00 N ATOM 670 NH2 ARG A 41 10.507 10.170 10.972 1.00 0.00 N ATOM 0 H ARG A 41 5.233 5.085 7.569 1.00 0.00 H new ATOM 0 HA ARG A 41 5.903 5.364 10.295 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.624 6.766 8.267 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.066 7.561 8.371 1.00 0.00 H new ATOM 0 HG2 ARG A 41 6.255 9.027 9.660 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.818 7.897 10.927 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.953 7.091 11.145 1.00 0.00 H new ATOM 0 HD3 ARG A 41 8.285 7.189 9.427 1.00 0.00 H new ATOM 0 HE ARG A 41 8.109 9.854 10.395 1.00 0.00 H new ATOM 0 HH11 ARG A 41 10.129 6.979 10.785 1.00 0.00 H new ATOM 0 HH12 ARG A 41 11.582 7.912 11.156 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.982 11.039 10.875 1.00 0.00 H new ATOM 0 HH22 ARG A 41 11.499 10.198 11.207 1.00 0.00 H new ATOM 684 N LEU A 42 2.865 6.351 9.442 1.00 0.00 N ATOM 685 CA LEU A 42 1.548 6.677 9.979 1.00 0.00 C ATOM 686 C LEU A 42 0.885 5.436 10.571 1.00 0.00 C ATOM 687 O LEU A 42 0.158 5.521 11.561 1.00 0.00 O ATOM 688 CB LEU A 42 0.660 7.283 8.890 1.00 0.00 C ATOM 689 CG LEU A 42 0.560 6.469 7.597 1.00 0.00 C ATOM 690 CD1 LEU A 42 -0.698 5.615 7.601 1.00 0.00 C ATOM 691 CD2 LEU A 42 0.577 7.388 6.384 1.00 0.00 C ATOM 0 H LEU A 42 2.914 6.331 8.423 1.00 0.00 H new ATOM 0 HA LEU A 42 1.677 7.412 10.773 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.343 7.415 9.295 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.039 8.276 8.646 1.00 0.00 H new ATOM 0 HG LEU A 42 1.425 5.808 7.539 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.753 5.043 6.675 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.670 4.930 8.449 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.574 6.258 7.683 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.505 6.791 5.475 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.268 8.074 6.436 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.506 7.957 6.372 1.00 0.00 H new ATOM 929 N ARG A 56 7.843 -3.198 2.005 1.00 0.00 N ATOM 930 CA ARG A 56 8.425 -2.380 0.948 1.00 0.00 C ATOM 931 C ARG A 56 8.043 -2.923 -0.425 1.00 0.00 C ATOM 932 O ARG A 56 7.642 -2.170 -1.312 1.00 0.00 O ATOM 933 CB ARG A 56 9.948 -2.336 1.088 1.00 0.00 C ATOM 934 CG ARG A 56 10.440 -1.241 2.021 1.00 0.00 C ATOM 935 CD ARG A 56 10.888 -0.011 1.249 1.00 0.00 C ATOM 936 NE ARG A 56 11.560 0.960 2.110 1.00 0.00 N ATOM 937 CZ ARG A 56 12.345 1.935 1.655 1.00 0.00 C ATOM 938 NH1 ARG A 56 12.558 2.071 0.352 1.00 0.00 N ATOM 939 NH2 ARG A 56 12.918 2.775 2.506 1.00 0.00 N ATOM 0 HA ARG A 56 8.031 -1.368 1.043 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.299 -3.300 1.455 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.391 -2.190 0.103 1.00 0.00 H new ATOM 0 HG2 ARG A 56 9.644 -0.967 2.714 1.00 0.00 H new ATOM 0 HG3 ARG A 56 11.269 -1.618 2.620 1.00 0.00 H new ATOM 0 HD2 ARG A 56 11.562 -0.312 0.447 1.00 0.00 H new ATOM 0 HD3 ARG A 56 10.023 0.458 0.780 1.00 0.00 H new ATOM 0 HE ARG A 56 11.420 0.887 3.118 1.00 0.00 H new ATOM 0 HH11 ARG A 56 12.120 1.427 -0.306 1.00 0.00 H new ATOM 0 HH12 ARG A 56 13.160 2.820 0.009 1.00 0.00 H new ATOM 0 HH21 ARG A 56 12.757 2.674 3.508 1.00 0.00 H new ATOM 0 HH22 ARG A 56 13.519 3.522 2.158 1.00 0.00 H new ATOM 953 N ILE A 57 8.166 -4.237 -0.588 1.00 0.00 N ATOM 954 CA ILE A 57 7.829 -4.883 -1.850 1.00 0.00 C ATOM 955 C ILE A 57 6.333 -4.780 -2.129 1.00 0.00 C ATOM 956 O ILE A 57 5.914 -4.597 -3.272 1.00 0.00 O ATOM 957 CB ILE A 57 8.241 -6.369 -1.852 1.00 0.00 C ATOM 958 CG1 ILE A 57 9.701 -6.518 -1.418 1.00 0.00 C ATOM 959 CG2 ILE A 57 8.027 -6.977 -3.231 1.00 0.00 C ATOM 960 CD1 ILE A 57 9.938 -7.692 -0.493 1.00 0.00 C ATOM 0 H ILE A 57 8.496 -4.873 0.137 1.00 0.00 H new ATOM 0 HA ILE A 57 8.382 -4.363 -2.632 1.00 0.00 H new ATOM 0 HB ILE A 57 7.614 -6.905 -1.139 1.00 0.00 H new ATOM 0 HG12 ILE A 57 10.326 -6.632 -2.304 1.00 0.00 H new ATOM 0 HG13 ILE A 57 10.019 -5.602 -0.919 1.00 0.00 H new ATOM 0 HG21 ILE A 57 8.322 -8.026 -3.216 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.974 -6.900 -3.503 1.00 0.00 H new ATOM 0 HG23 ILE A 57 8.631 -6.440 -3.963 1.00 0.00 H new ATOM 0 HD11 ILE A 57 10.994 -7.737 -0.226 1.00 0.00 H new ATOM 0 HD12 ILE A 57 9.340 -7.570 0.410 1.00 0.00 H new ATOM 0 HD13 ILE A 57 9.651 -8.615 -0.996 1.00 0.00 H new ATOM 972 N GLN A 58 5.532 -4.901 -1.074 1.00 0.00 N ATOM 973 CA GLN A 58 4.083 -4.820 -1.200 1.00 0.00 C ATOM 974 C GLN A 58 3.661 -3.462 -1.752 1.00 0.00 C ATOM 975 O GLN A 58 2.819 -3.378 -2.646 1.00 0.00 O ATOM 976 CB GLN A 58 3.418 -5.066 0.157 1.00 0.00 C ATOM 977 CG GLN A 58 2.548 -6.311 0.192 1.00 0.00 C ATOM 978 CD GLN A 58 2.363 -6.854 1.595 1.00 0.00 C ATOM 979 OE1 GLN A 58 3.318 -6.955 2.366 1.00 0.00 O ATOM 980 NE2 GLN A 58 1.129 -7.209 1.934 1.00 0.00 N ATOM 0 H GLN A 58 5.864 -5.056 -0.122 1.00 0.00 H new ATOM 0 HA GLN A 58 3.758 -5.591 -1.899 1.00 0.00 H new ATOM 0 HB2 GLN A 58 4.191 -5.152 0.921 1.00 0.00 H new ATOM 0 HB3 GLN A 58 2.809 -4.200 0.416 1.00 0.00 H new ATOM 0 HG2 GLN A 58 1.572 -6.080 -0.236 1.00 0.00 H new ATOM 0 HG3 GLN A 58 2.997 -7.081 -0.435 1.00 0.00 H new ATOM 0 HE21 GLN A 58 0.367 -7.108 1.264 1.00 0.00 H new ATOM 0 HE22 GLN A 58 0.943 -7.582 2.865 1.00 0.00 H new ATOM 989 N VAL A 59 4.256 -2.401 -1.216 1.00 0.00 N ATOM 990 CA VAL A 59 3.945 -1.047 -1.658 1.00 0.00 C ATOM 991 C VAL A 59 4.428 -0.816 -3.085 1.00 0.00 C ATOM 992 O VAL A 59 3.798 -0.091 -3.854 1.00 0.00 O ATOM 993 CB VAL A 59 4.581 0.007 -0.730 1.00 0.00 C ATOM 994 CG1 VAL A 59 4.137 1.408 -1.126 1.00 0.00 C ATOM 995 CG2 VAL A 59 4.231 -0.278 0.723 1.00 0.00 C ATOM 0 H VAL A 59 4.956 -2.453 -0.476 1.00 0.00 H new ATOM 0 HA VAL A 59 2.861 -0.939 -1.622 1.00 0.00 H new ATOM 0 HB VAL A 59 5.664 -0.050 -0.838 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.597 2.137 -0.459 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.444 1.611 -2.152 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.052 1.481 -1.051 1.00 0.00 H new ATOM 0 HG21 VAL A 59 4.689 0.477 1.362 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.149 -0.251 0.848 1.00 0.00 H new ATOM 0 HG23 VAL A 59 4.604 -1.264 1.001 1.00 0.00 H new ATOM 1005 N GLU A 60 5.550 -1.440 -3.432 1.00 0.00 N ATOM 1006 CA GLU A 60 6.116 -1.304 -4.768 1.00 0.00 C ATOM 1007 C GLU A 60 5.147 -1.829 -5.822 1.00 0.00 C ATOM 1008 O GLU A 60 4.882 -1.164 -6.823 1.00 0.00 O ATOM 1009 CB GLU A 60 7.444 -2.057 -4.862 1.00 0.00 C ATOM 1010 CG GLU A 60 8.581 -1.383 -4.108 1.00 0.00 C ATOM 1011 CD GLU A 60 9.780 -1.099 -4.991 1.00 0.00 C ATOM 1012 OE1 GLU A 60 10.355 -2.063 -5.540 1.00 0.00 O ATOM 1013 OE2 GLU A 60 10.145 0.087 -5.132 1.00 0.00 O ATOM 0 H GLU A 60 6.084 -2.044 -2.807 1.00 0.00 H new ATOM 0 HA GLU A 60 6.293 -0.245 -4.955 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.308 -3.066 -4.472 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.723 -2.155 -5.911 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.222 -0.448 -3.677 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.889 -2.019 -3.278 1.00 0.00 H new ATOM 1020 N LYS A 61 4.621 -3.027 -5.588 1.00 0.00 N ATOM 1021 CA LYS A 61 3.678 -3.642 -6.514 1.00 0.00 C ATOM 1022 C LYS A 61 2.316 -2.962 -6.432 1.00 0.00 C ATOM 1023 O LYS A 61 1.622 -2.816 -7.439 1.00 0.00 O ATOM 1024 CB LYS A 61 3.536 -5.136 -6.213 1.00 0.00 C ATOM 1025 CG LYS A 61 4.493 -6.011 -7.006 1.00 0.00 C ATOM 1026 CD LYS A 61 5.935 -5.793 -6.575 1.00 0.00 C ATOM 1027 CE LYS A 61 6.681 -7.111 -6.437 1.00 0.00 C ATOM 1028 NZ LYS A 61 6.017 -8.026 -5.469 1.00 0.00 N ATOM 0 H LYS A 61 4.832 -3.591 -4.765 1.00 0.00 H new ATOM 0 HA LYS A 61 4.065 -3.519 -7.525 1.00 0.00 H new ATOM 0 HB2 LYS A 61 3.704 -5.301 -5.149 1.00 0.00 H new ATOM 0 HB3 LYS A 61 2.513 -5.445 -6.426 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.226 -7.059 -6.871 1.00 0.00 H new ATOM 0 HG3 LYS A 61 4.393 -5.791 -8.069 1.00 0.00 H new ATOM 0 HD2 LYS A 61 6.442 -5.161 -7.304 1.00 0.00 H new ATOM 0 HD3 LYS A 61 5.955 -5.261 -5.624 1.00 0.00 H new ATOM 0 HE2 LYS A 61 6.744 -7.596 -7.411 1.00 0.00 H new ATOM 0 HE3 LYS A 61 7.703 -6.917 -6.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 6.739 -8.573 -4.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 5.460 -7.469 -4.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 5.388 -8.677 -5.982 1.00 0.00 H new ATOM 1042 N VAL A 62 1.939 -2.548 -5.227 1.00 0.00 N ATOM 1043 CA VAL A 62 0.661 -1.881 -5.014 1.00 0.00 C ATOM 1044 C VAL A 62 0.663 -0.489 -5.639 1.00 0.00 C ATOM 1045 O VAL A 62 -0.371 -0.001 -6.091 1.00 0.00 O ATOM 1046 CB VAL A 62 0.320 -1.783 -3.511 1.00 0.00 C ATOM 1047 CG1 VAL A 62 -0.761 -0.741 -3.257 1.00 0.00 C ATOM 1048 CG2 VAL A 62 -0.113 -3.144 -2.983 1.00 0.00 C ATOM 0 H VAL A 62 2.501 -2.663 -4.383 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.105 -2.485 -5.500 1.00 0.00 H new ATOM 0 HB VAL A 62 1.217 -1.467 -2.978 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.979 -0.696 -2.190 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.414 0.234 -3.598 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -1.665 -1.015 -3.801 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.351 -3.064 -1.922 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -0.994 -3.482 -3.528 1.00 0.00 H new ATOM 0 HG23 VAL A 62 0.696 -3.862 -3.120 1.00 0.00 H new ATOM 1058 N PHE A 63 1.828 0.147 -5.661 1.00 0.00 N ATOM 1059 CA PHE A 63 1.953 1.479 -6.237 1.00 0.00 C ATOM 1060 C PHE A 63 1.823 1.419 -7.755 1.00 0.00 C ATOM 1061 O PHE A 63 1.181 2.271 -8.369 1.00 0.00 O ATOM 1062 CB PHE A 63 3.296 2.101 -5.850 1.00 0.00 C ATOM 1063 CG PHE A 63 3.373 3.578 -6.111 1.00 0.00 C ATOM 1064 CD1 PHE A 63 2.585 4.464 -5.393 1.00 0.00 C ATOM 1065 CD2 PHE A 63 4.232 4.082 -7.074 1.00 0.00 C ATOM 1066 CE1 PHE A 63 2.654 5.823 -5.630 1.00 0.00 C ATOM 1067 CE2 PHE A 63 4.306 5.440 -7.316 1.00 0.00 C ATOM 1068 CZ PHE A 63 3.515 6.312 -6.594 1.00 0.00 C ATOM 0 H PHE A 63 2.696 -0.237 -5.288 1.00 0.00 H new ATOM 0 HA PHE A 63 1.150 2.101 -5.842 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.480 1.918 -4.791 1.00 0.00 H new ATOM 0 HB3 PHE A 63 4.091 1.601 -6.403 1.00 0.00 H new ATOM 0 HD1 PHE A 63 1.909 4.087 -4.639 1.00 0.00 H new ATOM 0 HD2 PHE A 63 4.852 3.405 -7.643 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.036 6.503 -5.063 1.00 0.00 H new ATOM 0 HE2 PHE A 63 4.981 5.819 -8.069 1.00 0.00 H new ATOM 0 HZ PHE A 63 3.569 7.374 -6.782 1.00 0.00 H new ATOM 1078 N SER A 64 2.440 0.407 -8.354 1.00 0.00 N ATOM 1079 CA SER A 64 2.398 0.227 -9.799 1.00 0.00 C ATOM 1080 C SER A 64 1.038 -0.298 -10.253 1.00 0.00 C ATOM 1081 O SER A 64 0.579 0.012 -11.353 1.00 0.00 O ATOM 1082 CB SER A 64 3.502 -0.732 -10.247 1.00 0.00 C ATOM 1083 OG SER A 64 3.827 -1.652 -9.219 1.00 0.00 O ATOM 0 H SER A 64 2.977 -0.304 -7.858 1.00 0.00 H new ATOM 0 HA SER A 64 2.559 1.201 -10.261 1.00 0.00 H new ATOM 0 HB2 SER A 64 3.179 -1.274 -11.136 1.00 0.00 H new ATOM 0 HB3 SER A 64 4.390 -0.165 -10.526 1.00 0.00 H new ATOM 0 HG SER A 64 4.437 -1.227 -8.580 1.00 0.00 H new ATOM 1089 N ILE A 65 0.403 -1.106 -9.408 1.00 0.00 N ATOM 1090 CA ILE A 65 -0.896 -1.684 -9.735 1.00 0.00 C ATOM 1091 C ILE A 65 -2.022 -0.661 -9.596 1.00 0.00 C ATOM 1092 O ILE A 65 -2.905 -0.586 -10.446 1.00 0.00 O ATOM 1093 CB ILE A 65 -1.202 -2.919 -8.858 1.00 0.00 C ATOM 1094 CG1 ILE A 65 -2.304 -3.765 -9.498 1.00 0.00 C ATOM 1095 CG2 ILE A 65 -1.602 -2.506 -7.449 1.00 0.00 C ATOM 1096 CD1 ILE A 65 -2.540 -5.083 -8.793 1.00 0.00 C ATOM 0 H ILE A 65 0.767 -1.375 -8.494 1.00 0.00 H new ATOM 0 HA ILE A 65 -0.843 -1.999 -10.777 1.00 0.00 H new ATOM 0 HB ILE A 65 -0.294 -3.518 -8.789 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -3.232 -3.194 -9.504 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -2.043 -3.960 -10.538 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -1.811 -3.395 -6.855 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -0.788 -1.946 -6.989 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -2.494 -1.881 -7.492 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -3.334 -5.630 -9.301 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -1.624 -5.674 -8.810 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -2.832 -4.896 -7.760 1.00 0.00 H new ATOM 1108 N ILE A 66 -1.992 0.126 -8.523 1.00 0.00 N ATOM 1109 CA ILE A 66 -3.023 1.135 -8.298 1.00 0.00 C ATOM 1110 C ILE A 66 -3.130 2.084 -9.487 1.00 0.00 C ATOM 1111 O ILE A 66 -4.220 2.531 -9.841 1.00 0.00 O ATOM 1112 CB ILE A 66 -2.752 1.957 -7.023 1.00 0.00 C ATOM 1113 CG1 ILE A 66 -1.376 2.620 -7.095 1.00 0.00 C ATOM 1114 CG2 ILE A 66 -2.863 1.076 -5.787 1.00 0.00 C ATOM 1115 CD1 ILE A 66 -1.049 3.468 -5.885 1.00 0.00 C ATOM 0 H ILE A 66 -1.272 0.085 -7.802 1.00 0.00 H new ATOM 0 HA ILE A 66 -3.963 0.597 -8.175 1.00 0.00 H new ATOM 0 HB ILE A 66 -3.505 2.742 -6.951 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.615 1.847 -7.203 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -1.328 3.243 -7.988 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -2.669 1.673 -4.896 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -3.867 0.655 -5.730 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -2.133 0.269 -5.849 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -0.058 3.907 -6.005 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -1.789 4.263 -5.787 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -1.064 2.846 -4.990 1.00 0.00 H new ATOM 1127 N SER A 67 -1.991 2.387 -10.100 1.00 0.00 N ATOM 1128 CA SER A 67 -1.958 3.282 -11.251 1.00 0.00 C ATOM 1129 C SER A 67 -2.473 2.585 -12.506 1.00 0.00 C ATOM 1130 O SER A 67 -3.240 3.160 -13.275 1.00 0.00 O ATOM 1131 CB SER A 67 -0.536 3.794 -11.486 1.00 0.00 C ATOM 1132 OG SER A 67 -0.443 4.498 -12.712 1.00 0.00 O ATOM 0 H SER A 67 -1.079 2.026 -9.819 1.00 0.00 H new ATOM 0 HA SER A 67 -2.612 4.127 -11.036 1.00 0.00 H new ATOM 0 HB2 SER A 67 -0.241 4.447 -10.665 1.00 0.00 H new ATOM 0 HB3 SER A 67 0.160 2.955 -11.491 1.00 0.00 H new ATOM 0 HG SER A 67 0.475 4.816 -12.838 1.00 0.00 H new ATOM 1138 N SER A 68 -2.040 1.347 -12.714 1.00 0.00 N ATOM 1139 CA SER A 68 -2.454 0.579 -13.885 1.00 0.00 C ATOM 1140 C SER A 68 -3.897 0.098 -13.755 1.00 0.00 C ATOM 1141 O SER A 68 -4.704 0.271 -14.669 1.00 0.00 O ATOM 1142 CB SER A 68 -1.524 -0.617 -14.087 1.00 0.00 C ATOM 1143 OG SER A 68 -2.057 -1.525 -15.036 1.00 0.00 O ATOM 0 H SER A 68 -1.403 0.853 -12.089 1.00 0.00 H new ATOM 0 HA SER A 68 -2.393 1.236 -14.753 1.00 0.00 H new ATOM 0 HB2 SER A 68 -0.547 -0.269 -14.422 1.00 0.00 H new ATOM 0 HB3 SER A 68 -1.372 -1.128 -13.136 1.00 0.00 H new ATOM 0 HG SER A 68 -1.442 -2.280 -15.148 1.00 0.00 H new ATOM 1149 N GLU A 69 -4.212 -0.518 -12.621 1.00 0.00 N ATOM 1150 CA GLU A 69 -5.554 -1.039 -12.376 1.00 0.00 C ATOM 1151 C GLU A 69 -6.590 0.081 -12.322 1.00 0.00 C ATOM 1152 O GLU A 69 -7.637 -0.002 -12.964 1.00 0.00 O ATOM 1153 CB GLU A 69 -5.584 -1.836 -11.070 1.00 0.00 C ATOM 1154 CG GLU A 69 -5.089 -3.266 -11.221 1.00 0.00 C ATOM 1155 CD GLU A 69 -5.472 -4.142 -10.044 1.00 0.00 C ATOM 1156 OE1 GLU A 69 -5.460 -3.638 -8.901 1.00 0.00 O ATOM 1157 OE2 GLU A 69 -5.784 -5.330 -10.266 1.00 0.00 O ATOM 0 H GLU A 69 -3.556 -0.670 -11.855 1.00 0.00 H new ATOM 0 HA GLU A 69 -5.809 -1.696 -13.208 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -4.972 -1.324 -10.327 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -6.604 -1.852 -10.686 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -5.498 -3.694 -12.136 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -4.004 -3.262 -11.329 1.00 0.00 H new ATOM 1164 N LYS A 70 -6.302 1.121 -11.545 1.00 0.00 N ATOM 1165 CA LYS A 70 -7.222 2.246 -11.403 1.00 0.00 C ATOM 1166 C LYS A 70 -7.061 3.247 -12.545 1.00 0.00 C ATOM 1167 O LYS A 70 -8.037 3.623 -13.194 1.00 0.00 O ATOM 1168 CB LYS A 70 -7.004 2.947 -10.061 1.00 0.00 C ATOM 1169 CG LYS A 70 -6.790 1.989 -8.900 1.00 0.00 C ATOM 1170 CD LYS A 70 -8.018 1.124 -8.653 1.00 0.00 C ATOM 1171 CE LYS A 70 -8.747 1.532 -7.382 1.00 0.00 C ATOM 1172 NZ LYS A 70 -10.115 2.048 -7.669 1.00 0.00 N ATOM 0 H LYS A 70 -5.441 1.209 -11.005 1.00 0.00 H new ATOM 0 HA LYS A 70 -8.237 1.849 -11.440 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -6.139 3.606 -10.141 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -7.867 3.578 -9.846 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -5.931 1.351 -9.108 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -6.556 2.555 -7.999 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -8.696 1.203 -9.503 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -7.718 0.079 -8.581 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -8.815 0.675 -6.711 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -8.171 2.298 -6.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -10.579 2.315 -6.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -10.049 2.881 -8.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -10.673 1.308 -8.142 1.00 0.00 H new ATOM 1186 N GLU A 71 -5.826 3.679 -12.784 1.00 0.00 N ATOM 1187 CA GLU A 71 -5.542 4.641 -13.846 1.00 0.00 C ATOM 1188 C GLU A 71 -6.174 5.995 -13.537 1.00 0.00 C ATOM 1189 O GLU A 71 -7.382 6.094 -13.321 1.00 0.00 O ATOM 1190 CB GLU A 71 -6.051 4.118 -15.193 1.00 0.00 C ATOM 1191 CG GLU A 71 -4.955 3.545 -16.076 1.00 0.00 C ATOM 1192 CD GLU A 71 -5.442 2.397 -16.940 1.00 0.00 C ATOM 1193 OE1 GLU A 71 -6.669 2.280 -17.134 1.00 0.00 O ATOM 1194 OE2 GLU A 71 -4.594 1.615 -17.420 1.00 0.00 O ATOM 0 H GLU A 71 -5.006 3.379 -12.257 1.00 0.00 H new ATOM 0 HA GLU A 71 -4.461 4.770 -13.904 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -6.802 3.348 -15.014 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -6.547 4.930 -15.725 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -4.559 4.334 -16.716 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -4.132 3.200 -15.450 1.00 0.00 H new