USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=9 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 : amide:sc= -1.31 K(o=-1.3,f=-0.061) 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 X(o=0,f=-0.11) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 20 TYR OH : rot 165:sc= -0.831 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.113 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.0683 X(o=-0.068,f=0) USER MOD Single : A 58 GLN : amide:sc= -3.35! K(o=-3.3!,f=-0.72) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 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+ 150:sc= -1.07 (180deg=-2.74!) USER MOD ----------------------------------------------------------------- ATOM 163 N ARG A 11 -4.877 -6.483 0.182 1.00 0.00 N ATOM 164 CA ARG A 11 -5.732 -5.559 -0.554 1.00 0.00 C ATOM 165 C ARG A 11 -5.775 -4.197 0.130 1.00 0.00 C ATOM 166 O ARG A 11 -5.923 -3.166 -0.524 1.00 0.00 O ATOM 167 CB ARG A 11 -7.147 -6.128 -0.676 1.00 0.00 C ATOM 168 CG ARG A 11 -7.947 -5.528 -1.821 1.00 0.00 C ATOM 169 CD ARG A 11 -8.892 -6.549 -2.435 1.00 0.00 C ATOM 170 NE ARG A 11 -8.250 -7.319 -3.498 1.00 0.00 N ATOM 171 CZ ARG A 11 -8.917 -8.039 -4.397 1.00 0.00 C ATOM 172 NH1 ARG A 11 -10.243 -8.091 -4.365 1.00 0.00 N ATOM 173 NH2 ARG A 11 -8.256 -8.711 -5.331 1.00 0.00 N ATOM 0 HA ARG A 11 -5.313 -5.431 -1.552 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.085 -7.208 -0.814 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.681 -5.956 0.259 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.518 -4.673 -1.459 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.266 -5.155 -2.586 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.246 -7.228 -1.659 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -9.767 -6.038 -2.836 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.232 -7.304 -3.554 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.756 -7.577 -3.649 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -10.749 -8.645 -5.057 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.237 -8.676 -5.360 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.767 -9.263 -6.020 1.00 0.00 H new ATOM 187 N LYS A 12 -5.642 -4.202 1.454 1.00 0.00 N ATOM 188 CA LYS A 12 -5.662 -2.968 2.233 1.00 0.00 C ATOM 189 C LYS A 12 -4.613 -1.988 1.727 1.00 0.00 C ATOM 190 O LYS A 12 -4.851 -0.783 1.665 1.00 0.00 O ATOM 191 CB LYS A 12 -5.410 -3.271 3.708 1.00 0.00 C ATOM 192 CG LYS A 12 -4.067 -3.933 3.975 1.00 0.00 C ATOM 193 CD LYS A 12 -4.152 -4.913 5.135 1.00 0.00 C ATOM 194 CE LYS A 12 -4.262 -4.192 6.469 1.00 0.00 C ATOM 195 NZ LYS A 12 -5.269 -4.830 7.363 1.00 0.00 N ATOM 0 H LYS A 12 -5.519 -5.048 2.010 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.647 -2.514 2.120 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.466 -2.342 4.275 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.205 -3.919 4.078 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.733 -4.456 3.079 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.321 -3.170 4.196 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.016 -5.564 5.000 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.269 -5.552 5.138 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.290 -4.189 6.961 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.536 -3.151 6.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.314 -4.309 8.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.202 -4.811 6.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.994 -5.816 7.547 1.00 0.00 H new ATOM 209 N LEU A 13 -3.450 -2.516 1.369 1.00 0.00 N ATOM 210 CA LEU A 13 -2.358 -1.689 0.869 1.00 0.00 C ATOM 211 C LEU A 13 -2.803 -0.879 -0.344 1.00 0.00 C ATOM 212 O LEU A 13 -2.430 0.284 -0.498 1.00 0.00 O ATOM 213 CB LEU A 13 -1.156 -2.561 0.501 1.00 0.00 C ATOM 214 CG LEU A 13 0.211 -1.916 0.735 1.00 0.00 C ATOM 215 CD1 LEU A 13 0.295 -0.572 0.028 1.00 0.00 C ATOM 216 CD2 LEU A 13 0.478 -1.753 2.224 1.00 0.00 C ATOM 0 H LEU A 13 -3.238 -3.513 1.415 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.067 -0.998 1.660 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.208 -3.485 1.077 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.235 -2.836 -0.551 1.00 0.00 H new ATOM 0 HG LEU A 13 0.975 -2.572 0.319 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.274 -0.128 0.206 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.150 -0.715 -1.043 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.479 0.091 0.414 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.455 -1.293 2.370 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.292 -1.119 2.664 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.462 -2.731 2.706 1.00 0.00 H new ATOM 228 N LYS A 14 -3.608 -1.500 -1.200 1.00 0.00 N ATOM 229 CA LYS A 14 -4.109 -0.834 -2.396 1.00 0.00 C ATOM 230 C LYS A 14 -5.208 0.161 -2.040 1.00 0.00 C ATOM 231 O LYS A 14 -5.151 1.327 -2.428 1.00 0.00 O ATOM 232 CB LYS A 14 -4.641 -1.863 -3.396 1.00 0.00 C ATOM 233 CG LYS A 14 -4.757 -1.327 -4.813 1.00 0.00 C ATOM 234 CD LYS A 14 -5.756 -2.129 -5.632 1.00 0.00 C ATOM 235 CE LYS A 14 -7.179 -1.900 -5.153 1.00 0.00 C ATOM 236 NZ LYS A 14 -8.183 -2.437 -6.114 1.00 0.00 N ATOM 0 H LYS A 14 -3.927 -2.462 -1.088 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.282 -0.290 -2.853 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.982 -2.731 -3.397 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.621 -2.207 -3.065 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.065 -0.282 -4.784 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.780 -1.358 -5.296 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.675 -1.849 -6.682 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.515 -3.190 -5.565 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.316 -2.376 -4.182 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.347 -0.832 -5.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.141 -2.260 -5.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.070 -1.965 -7.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.040 -3.461 -6.230 1.00 0.00 H new ATOM 250 N GLN A 15 -6.207 -0.309 -1.298 1.00 0.00 N ATOM 251 CA GLN A 15 -7.323 0.537 -0.887 1.00 0.00 C ATOM 252 C GLN A 15 -6.840 1.705 -0.034 1.00 0.00 C ATOM 253 O GLN A 15 -7.297 2.838 -0.197 1.00 0.00 O ATOM 254 CB GLN A 15 -8.351 -0.286 -0.108 1.00 0.00 C ATOM 255 CG GLN A 15 -9.574 0.512 0.316 1.00 0.00 C ATOM 256 CD GLN A 15 -10.875 -0.143 -0.104 1.00 0.00 C ATOM 257 OE1 GLN A 15 -11.073 -1.342 0.097 1.00 0.00 O ATOM 258 NE2 GLN A 15 -11.771 0.641 -0.693 1.00 0.00 N ATOM 0 H GLN A 15 -6.266 -1.273 -0.969 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.791 0.939 -1.786 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.672 -1.127 -0.722 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.874 -0.703 0.779 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.566 0.633 1.399 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.519 1.511 -0.117 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -11.566 1.629 -0.840 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -12.664 0.255 -0.998 1.00 0.00 H new ATOM 267 N ARG A 16 -5.917 1.423 0.878 1.00 0.00 N ATOM 268 CA ARG A 16 -5.373 2.451 1.757 1.00 0.00 C ATOM 269 C ARG A 16 -4.575 3.479 0.959 1.00 0.00 C ATOM 270 O ARG A 16 -4.727 4.685 1.155 1.00 0.00 O ATOM 271 CB ARG A 16 -4.484 1.815 2.831 1.00 0.00 C ATOM 272 CG ARG A 16 -4.330 2.671 4.078 1.00 0.00 C ATOM 273 CD ARG A 16 -5.586 2.639 4.935 1.00 0.00 C ATOM 274 NE ARG A 16 -5.687 1.406 5.712 1.00 0.00 N ATOM 275 CZ ARG A 16 -6.819 0.962 6.254 1.00 0.00 C ATOM 276 NH1 ARG A 16 -7.947 1.646 6.106 1.00 0.00 N ATOM 277 NH2 ARG A 16 -6.824 -0.169 6.945 1.00 0.00 N ATOM 0 H ARG A 16 -5.530 0.491 1.028 1.00 0.00 H new ATOM 0 HA ARG A 16 -6.206 2.961 2.242 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.903 0.849 3.113 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.498 1.623 2.408 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.481 2.316 4.662 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.111 3.699 3.790 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.586 3.494 5.611 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.464 2.738 4.296 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.841 0.853 5.847 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.949 2.517 5.575 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.811 1.301 6.524 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.960 -0.699 7.062 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.691 -0.509 7.360 1.00 0.00 H new ATOM 291 N VAL A 17 -3.727 2.992 0.060 1.00 0.00 N ATOM 292 CA VAL A 17 -2.907 3.867 -0.769 1.00 0.00 C ATOM 293 C VAL A 17 -3.773 4.713 -1.700 1.00 0.00 C ATOM 294 O VAL A 17 -3.638 5.935 -1.740 1.00 0.00 O ATOM 295 CB VAL A 17 -1.886 3.050 -1.598 1.00 0.00 C ATOM 296 CG1 VAL A 17 -1.369 3.847 -2.789 1.00 0.00 C ATOM 297 CG2 VAL A 17 -0.728 2.603 -0.719 1.00 0.00 C ATOM 0 H VAL A 17 -3.590 1.996 -0.113 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.362 4.533 -0.100 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.399 2.169 -1.984 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.655 3.243 -3.348 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.203 4.115 -3.437 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.879 4.754 -2.435 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.018 2.030 -1.316 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.229 3.478 -0.303 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.106 1.981 0.092 1.00 0.00 H new ATOM 307 N ILE A 18 -4.658 4.062 -2.449 1.00 0.00 N ATOM 308 CA ILE A 18 -5.534 4.771 -3.379 1.00 0.00 C ATOM 309 C ILE A 18 -6.320 5.872 -2.673 1.00 0.00 C ATOM 310 O ILE A 18 -6.536 6.948 -3.228 1.00 0.00 O ATOM 311 CB ILE A 18 -6.517 3.811 -4.082 1.00 0.00 C ATOM 312 CG1 ILE A 18 -7.484 3.190 -3.072 1.00 0.00 C ATOM 313 CG2 ILE A 18 -5.754 2.726 -4.830 1.00 0.00 C ATOM 314 CD1 ILE A 18 -8.530 2.300 -3.708 1.00 0.00 C ATOM 0 H ILE A 18 -4.788 3.050 -2.432 1.00 0.00 H new ATOM 0 HA ILE A 18 -4.888 5.222 -4.132 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.101 4.384 -4.803 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.915 2.608 -2.347 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -7.983 3.987 -2.521 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.461 2.057 -5.321 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.109 3.185 -5.579 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -5.145 2.158 -4.126 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.181 1.894 -2.934 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -9.124 2.882 -4.413 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.040 1.482 -4.236 1.00 0.00 H new ATOM 326 N GLN A 19 -6.743 5.595 -1.444 1.00 0.00 N ATOM 327 CA GLN A 19 -7.503 6.564 -0.662 1.00 0.00 C ATOM 328 C GLN A 19 -6.608 7.706 -0.191 1.00 0.00 C ATOM 329 O GLN A 19 -7.062 8.838 -0.033 1.00 0.00 O ATOM 330 CB GLN A 19 -8.154 5.881 0.541 1.00 0.00 C ATOM 331 CG GLN A 19 -9.341 5.005 0.175 1.00 0.00 C ATOM 332 CD GLN A 19 -10.664 5.736 0.293 1.00 0.00 C ATOM 333 OE1 GLN A 19 -10.909 6.717 -0.408 1.00 0.00 O ATOM 334 NE2 GLN A 19 -11.526 5.259 1.183 1.00 0.00 N ATOM 0 H GLN A 19 -6.573 4.709 -0.968 1.00 0.00 H new ATOM 0 HA GLN A 19 -8.282 6.978 -1.302 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.407 5.272 1.050 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.480 6.643 1.248 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -9.220 4.644 -0.846 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.355 4.129 0.824 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -11.281 4.443 1.743 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -12.433 5.709 1.306 1.00 0.00 H new ATOM 343 N TYR A 20 -5.334 7.399 0.035 1.00 0.00 N ATOM 344 CA TYR A 20 -4.377 8.399 0.494 1.00 0.00 C ATOM 345 C TYR A 20 -4.000 9.362 -0.629 1.00 0.00 C ATOM 346 O TYR A 20 -3.862 10.564 -0.405 1.00 0.00 O ATOM 347 CB TYR A 20 -3.120 7.721 1.043 1.00 0.00 C ATOM 348 CG TYR A 20 -3.204 7.398 2.518 1.00 0.00 C ATOM 349 CD1 TYR A 20 -3.689 8.331 3.424 1.00 0.00 C ATOM 350 CD2 TYR A 20 -2.799 6.161 3.002 1.00 0.00 C ATOM 351 CE1 TYR A 20 -3.768 8.041 4.774 1.00 0.00 C ATOM 352 CE2 TYR A 20 -2.876 5.863 4.349 1.00 0.00 C ATOM 353 CZ TYR A 20 -3.360 6.805 5.230 1.00 0.00 C ATOM 354 OH TYR A 20 -3.439 6.514 6.573 1.00 0.00 O ATOM 0 H TYR A 20 -4.941 6.466 -0.092 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.852 8.972 1.290 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.941 6.801 0.487 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.262 8.370 0.870 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.010 9.299 3.069 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.418 5.420 2.315 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.147 8.778 5.467 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.558 4.896 4.710 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.347 5.547 6.704 1.00 0.00 H new ATOM 364 N LEU A 21 -3.834 8.828 -1.836 1.00 0.00 N ATOM 365 CA LEU A 21 -3.472 9.651 -2.986 1.00 0.00 C ATOM 366 C LEU A 21 -4.659 10.494 -3.441 1.00 0.00 C ATOM 367 O LEU A 21 -4.523 11.690 -3.697 1.00 0.00 O ATOM 368 CB LEU A 21 -2.978 8.783 -4.150 1.00 0.00 C ATOM 369 CG LEU A 21 -2.193 7.526 -3.753 1.00 0.00 C ATOM 370 CD1 LEU A 21 -2.706 6.313 -4.517 1.00 0.00 C ATOM 371 CD2 LEU A 21 -0.704 7.718 -4.001 1.00 0.00 C ATOM 0 H LEU A 21 -3.944 7.835 -2.043 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.664 10.314 -2.677 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.840 8.479 -4.744 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.347 9.395 -4.794 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.343 7.354 -2.687 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.138 5.431 -4.223 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.760 6.158 -4.288 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.588 6.480 -5.588 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.168 6.814 -3.712 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.534 7.918 -5.059 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.342 8.559 -3.410 1.00 0.00 H new ATOM 383 N SER A 22 -5.823 9.860 -3.541 1.00 0.00 N ATOM 384 CA SER A 22 -7.036 10.549 -3.968 1.00 0.00 C ATOM 385 C SER A 22 -7.403 11.662 -2.992 1.00 0.00 C ATOM 386 O SER A 22 -7.649 12.799 -3.394 1.00 0.00 O ATOM 387 CB SER A 22 -8.196 9.558 -4.087 1.00 0.00 C ATOM 388 OG SER A 22 -9.015 9.863 -5.202 1.00 0.00 O ATOM 0 H SER A 22 -5.952 8.870 -3.332 1.00 0.00 H new ATOM 0 HA SER A 22 -6.845 10.994 -4.944 1.00 0.00 H new ATOM 0 HB2 SER A 22 -7.805 8.545 -4.185 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.794 9.582 -3.176 1.00 0.00 H new ATOM 0 HG SER A 22 -9.748 9.214 -5.257 1.00 0.00 H new ATOM 394 N SER A 23 -7.439 11.327 -1.706 1.00 0.00 N ATOM 395 CA SER A 23 -7.777 12.300 -0.672 1.00 0.00 C ATOM 396 C SER A 23 -6.783 13.457 -0.672 1.00 0.00 C ATOM 397 O SER A 23 -7.151 14.604 -0.416 1.00 0.00 O ATOM 398 CB SER A 23 -7.797 11.628 0.702 1.00 0.00 C ATOM 399 OG SER A 23 -8.314 12.504 1.689 1.00 0.00 O ATOM 0 H SER A 23 -7.239 10.391 -1.355 1.00 0.00 H new ATOM 0 HA SER A 23 -8.769 12.696 -0.888 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.404 10.724 0.660 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.787 11.322 0.976 1.00 0.00 H new ATOM 0 HG SER A 23 -8.318 12.051 2.558 1.00 0.00 H new ATOM 405 N ASN A 24 -5.524 13.148 -0.960 1.00 0.00 N ATOM 406 CA ASN A 24 -4.476 14.162 -0.994 1.00 0.00 C ATOM 407 C ASN A 24 -3.244 13.646 -1.728 1.00 0.00 C ATOM 408 O ASN A 24 -3.018 12.439 -1.809 1.00 0.00 O ATOM 409 CB ASN A 24 -4.099 14.582 0.428 1.00 0.00 C ATOM 410 CG ASN A 24 -3.759 13.396 1.310 1.00 0.00 C ATOM 411 OD1 ASN A 24 -2.590 13.120 1.575 1.00 0.00 O ATOM 412 ND2 ASN A 24 -4.784 12.687 1.769 1.00 0.00 N ATOM 0 H ASN A 24 -5.204 12.203 -1.173 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.860 15.029 -1.532 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.246 15.259 0.390 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -4.926 15.136 0.872 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -4.617 11.877 2.367 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.738 12.952 1.524 1.00 0.00 H new ATOM 419 N ARG A 25 -2.450 14.567 -2.263 1.00 0.00 N ATOM 420 CA ARG A 25 -1.241 14.203 -2.991 1.00 0.00 C ATOM 421 C ARG A 25 -0.232 13.526 -2.069 1.00 0.00 C ATOM 422 O ARG A 25 0.525 12.653 -2.493 1.00 0.00 O ATOM 423 CB ARG A 25 -0.612 15.442 -3.629 1.00 0.00 C ATOM 424 CG ARG A 25 -1.480 16.082 -4.701 1.00 0.00 C ATOM 425 CD ARG A 25 -2.454 17.086 -4.104 1.00 0.00 C ATOM 426 NE ARG A 25 -2.495 18.331 -4.868 1.00 0.00 N ATOM 427 CZ ARG A 25 -2.993 19.472 -4.399 1.00 0.00 C ATOM 428 NH1 ARG A 25 -3.495 19.531 -3.171 1.00 0.00 N ATOM 429 NH2 ARG A 25 -2.991 20.558 -5.159 1.00 0.00 N ATOM 0 H ARG A 25 -2.622 15.571 -2.206 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.519 13.499 -3.775 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.409 16.178 -2.851 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.348 15.167 -4.067 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.846 16.580 -5.434 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.034 15.308 -5.232 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.452 16.648 -4.071 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.167 17.302 -3.075 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.120 18.325 -5.816 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.500 18.699 -2.582 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.875 20.409 -2.817 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.608 20.519 -6.103 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.373 21.433 -4.799 1.00 0.00 H new ATOM 520 N ASP A 31 6.875 8.268 -4.234 1.00 0.00 N ATOM 521 CA ASP A 31 7.590 7.191 -4.910 1.00 0.00 C ATOM 522 C ASP A 31 7.362 5.861 -4.201 1.00 0.00 C ATOM 523 O ASP A 31 6.741 5.811 -3.139 1.00 0.00 O ATOM 524 CB ASP A 31 9.086 7.504 -4.969 1.00 0.00 C ATOM 525 CG ASP A 31 9.737 6.979 -6.234 1.00 0.00 C ATOM 526 OD1 ASP A 31 9.239 5.975 -6.786 1.00 0.00 O ATOM 527 OD2 ASP A 31 10.744 7.574 -6.674 1.00 0.00 O ATOM 0 HA ASP A 31 7.204 7.111 -5.926 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.231 8.583 -4.910 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.580 7.067 -4.101 1.00 0.00 H new ATOM 532 N THR A 32 7.866 4.783 -4.794 1.00 0.00 N ATOM 533 CA THR A 32 7.714 3.453 -4.215 1.00 0.00 C ATOM 534 C THR A 32 8.348 3.386 -2.830 1.00 0.00 C ATOM 535 O THR A 32 7.674 3.102 -1.840 1.00 0.00 O ATOM 536 CB THR A 32 8.343 2.399 -5.131 1.00 0.00 C ATOM 537 OG1 THR A 32 9.257 2.997 -6.032 1.00 0.00 O ATOM 538 CG2 THR A 32 7.325 1.635 -5.950 1.00 0.00 C ATOM 0 H THR A 32 8.382 4.804 -5.673 1.00 0.00 H new ATOM 0 HA THR A 32 6.648 3.247 -4.116 1.00 0.00 H new ATOM 0 HB THR A 32 8.848 1.701 -4.463 1.00 0.00 H new ATOM 0 HG1 THR A 32 9.649 2.307 -6.607 1.00 0.00 H new ATOM 0 HG21 THR A 32 7.837 0.905 -6.577 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.634 1.120 -5.283 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.770 2.330 -6.581 1.00 0.00 H new ATOM 546 N GLY A 33 9.651 3.646 -2.768 1.00 0.00 N ATOM 547 CA GLY A 33 10.354 3.609 -1.500 1.00 0.00 C ATOM 548 C GLY A 33 9.886 4.688 -0.542 1.00 0.00 C ATOM 549 O GLY A 33 9.875 4.487 0.672 1.00 0.00 O ATOM 0 H GLY A 33 10.231 3.881 -3.573 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.212 2.632 -1.038 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.423 3.725 -1.678 1.00 0.00 H new ATOM 553 N ILE A 34 9.498 5.835 -1.090 1.00 0.00 N ATOM 554 CA ILE A 34 9.028 6.948 -0.275 1.00 0.00 C ATOM 555 C ILE A 34 7.652 6.658 0.312 1.00 0.00 C ATOM 556 O ILE A 34 7.418 6.867 1.504 1.00 0.00 O ATOM 557 CB ILE A 34 8.964 8.255 -1.089 1.00 0.00 C ATOM 558 CG1 ILE A 34 10.283 8.488 -1.826 1.00 0.00 C ATOM 559 CG2 ILE A 34 8.645 9.431 -0.179 1.00 0.00 C ATOM 560 CD1 ILE A 34 10.274 9.717 -2.709 1.00 0.00 C ATOM 0 H ILE A 34 9.500 6.017 -2.094 1.00 0.00 H new ATOM 0 HA ILE A 34 9.746 7.070 0.536 1.00 0.00 H new ATOM 0 HB ILE A 34 8.168 8.166 -1.828 1.00 0.00 H new ATOM 0 HG12 ILE A 34 11.086 8.582 -1.095 1.00 0.00 H new ATOM 0 HG13 ILE A 34 10.508 7.614 -2.437 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.603 10.347 -0.769 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.682 9.266 0.304 1.00 0.00 H new ATOM 0 HG23 ILE A 34 9.421 9.524 0.581 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.242 9.819 -3.200 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.493 9.618 -3.463 1.00 0.00 H new ATOM 0 HD13 ILE A 34 10.081 10.601 -2.101 1.00 0.00 H new ATOM 572 N LEU A 35 6.743 6.175 -0.529 1.00 0.00 N ATOM 573 CA LEU A 35 5.388 5.855 -0.088 1.00 0.00 C ATOM 574 C LEU A 35 5.413 4.822 1.034 1.00 0.00 C ATOM 575 O LEU A 35 4.692 4.948 2.023 1.00 0.00 O ATOM 576 CB LEU A 35 4.556 5.332 -1.262 1.00 0.00 C ATOM 577 CG LEU A 35 3.095 5.017 -0.934 1.00 0.00 C ATOM 578 CD1 LEU A 35 2.349 6.282 -0.539 1.00 0.00 C ATOM 579 CD2 LEU A 35 2.418 4.347 -2.120 1.00 0.00 C ATOM 0 H LEU A 35 6.919 5.997 -1.518 1.00 0.00 H new ATOM 0 HA LEU A 35 4.930 6.768 0.292 1.00 0.00 H new ATOM 0 HB2 LEU A 35 4.581 6.071 -2.062 1.00 0.00 H new ATOM 0 HB3 LEU A 35 5.028 4.429 -1.648 1.00 0.00 H new ATOM 0 HG LEU A 35 3.073 4.329 -0.089 1.00 0.00 H new ATOM 0 HD11 LEU A 35 1.312 6.036 -0.310 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.820 6.723 0.339 1.00 0.00 H new ATOM 0 HD13 LEU A 35 2.379 6.995 -1.363 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.379 4.129 -1.871 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.452 5.013 -2.982 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.936 3.418 -2.358 1.00 0.00 H new ATOM 591 N ALA A 36 6.250 3.802 0.874 1.00 0.00 N ATOM 592 CA ALA A 36 6.370 2.748 1.875 1.00 0.00 C ATOM 593 C ALA A 36 6.801 3.318 3.223 1.00 0.00 C ATOM 594 O ALA A 36 6.258 2.951 4.265 1.00 0.00 O ATOM 595 CB ALA A 36 7.355 1.687 1.407 1.00 0.00 C ATOM 0 H ALA A 36 6.855 3.683 0.061 1.00 0.00 H new ATOM 0 HA ALA A 36 5.391 2.287 2.003 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.435 0.906 2.163 1.00 0.00 H new ATOM 0 HB2 ALA A 36 7.003 1.251 0.472 1.00 0.00 H new ATOM 0 HB3 ALA A 36 8.333 2.142 1.250 1.00 0.00 H new ATOM 601 N SER A 37 7.780 4.216 3.194 1.00 0.00 N ATOM 602 CA SER A 37 8.284 4.838 4.414 1.00 0.00 C ATOM 603 C SER A 37 7.176 5.600 5.132 1.00 0.00 C ATOM 604 O SER A 37 7.007 5.474 6.345 1.00 0.00 O ATOM 605 CB SER A 37 9.442 5.783 4.087 1.00 0.00 C ATOM 606 OG SER A 37 10.690 5.127 4.229 1.00 0.00 O ATOM 0 H SER A 37 8.240 4.530 2.340 1.00 0.00 H new ATOM 0 HA SER A 37 8.644 4.049 5.075 1.00 0.00 H new ATOM 0 HB2 SER A 37 9.336 6.154 3.068 1.00 0.00 H new ATOM 0 HB3 SER A 37 9.406 6.650 4.747 1.00 0.00 H new ATOM 0 HG SER A 37 11.414 5.751 4.013 1.00 0.00 H new ATOM 612 N ASP A 38 6.422 6.392 4.376 1.00 0.00 N ATOM 613 CA ASP A 38 5.329 7.175 4.941 1.00 0.00 C ATOM 614 C ASP A 38 4.188 6.267 5.389 1.00 0.00 C ATOM 615 O ASP A 38 3.665 6.411 6.493 1.00 0.00 O ATOM 616 CB ASP A 38 4.817 8.188 3.915 1.00 0.00 C ATOM 617 CG ASP A 38 4.107 9.360 4.565 1.00 0.00 C ATOM 618 OD1 ASP A 38 2.892 9.247 4.830 1.00 0.00 O ATOM 619 OD2 ASP A 38 4.767 10.392 4.810 1.00 0.00 O ATOM 0 H ASP A 38 6.548 6.508 3.371 1.00 0.00 H new ATOM 0 HA ASP A 38 5.708 7.710 5.811 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.655 8.557 3.323 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.135 7.690 3.226 1.00 0.00 H new ATOM 624 N LEU A 39 3.807 5.332 4.524 1.00 0.00 N ATOM 625 CA LEU A 39 2.729 4.401 4.832 1.00 0.00 C ATOM 626 C LEU A 39 3.054 3.586 6.080 1.00 0.00 C ATOM 627 O LEU A 39 2.182 3.329 6.909 1.00 0.00 O ATOM 628 CB LEU A 39 2.479 3.466 3.646 1.00 0.00 C ATOM 629 CG LEU A 39 1.014 3.088 3.419 1.00 0.00 C ATOM 630 CD1 LEU A 39 0.217 4.300 2.966 1.00 0.00 C ATOM 631 CD2 LEU A 39 0.904 1.964 2.398 1.00 0.00 C ATOM 0 H LEU A 39 4.229 5.200 3.605 1.00 0.00 H new ATOM 0 HA LEU A 39 1.826 4.980 5.024 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.861 3.940 2.742 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.055 2.553 3.795 1.00 0.00 H new ATOM 0 HG LEU A 39 0.599 2.735 4.363 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.823 4.014 2.809 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.268 5.076 3.730 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.633 4.681 2.033 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.145 1.709 2.250 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.336 2.289 1.451 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.443 1.089 2.761 1.00 0.00 H new ATOM 643 N GLN A 40 4.315 3.184 6.209 1.00 0.00 N ATOM 644 CA GLN A 40 4.753 2.399 7.358 1.00 0.00 C ATOM 645 C GLN A 40 4.856 3.270 8.607 1.00 0.00 C ATOM 646 O GLN A 40 4.570 2.817 9.715 1.00 0.00 O ATOM 647 CB GLN A 40 6.104 1.741 7.070 1.00 0.00 C ATOM 648 CG GLN A 40 6.537 0.751 8.139 1.00 0.00 C ATOM 649 CD GLN A 40 7.112 -0.525 7.554 1.00 0.00 C ATOM 650 OE1 GLN A 40 6.757 -1.627 7.971 1.00 0.00 O ATOM 651 NE2 GLN A 40 8.003 -0.380 6.581 1.00 0.00 N ATOM 0 H GLN A 40 5.051 3.389 5.533 1.00 0.00 H new ATOM 0 HA GLN A 40 4.009 1.623 7.538 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.052 1.227 6.110 1.00 0.00 H new ATOM 0 HB3 GLN A 40 6.864 2.517 6.975 1.00 0.00 H new ATOM 0 HG2 GLN A 40 7.282 1.219 8.782 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.682 0.505 8.769 1.00 0.00 H new ATOM 0 HE21 GLN A 40 8.268 0.554 6.267 1.00 0.00 H new ATOM 0 HE22 GLN A 40 8.423 -1.202 6.147 1.00 0.00 H new ATOM 660 N ARG A 41 5.267 4.520 8.422 1.00 0.00 N ATOM 661 CA ARG A 41 5.407 5.451 9.536 1.00 0.00 C ATOM 662 C ARG A 41 4.064 5.691 10.217 1.00 0.00 C ATOM 663 O ARG A 41 3.957 5.629 11.441 1.00 0.00 O ATOM 664 CB ARG A 41 5.993 6.779 9.047 1.00 0.00 C ATOM 665 CG ARG A 41 7.452 6.977 9.429 1.00 0.00 C ATOM 666 CD ARG A 41 8.233 7.652 8.314 1.00 0.00 C ATOM 667 NE ARG A 41 9.525 8.153 8.777 1.00 0.00 N ATOM 668 CZ ARG A 41 10.563 7.372 9.067 1.00 0.00 C ATOM 669 NH1 ARG A 41 10.465 6.054 8.945 1.00 0.00 N ATOM 670 NH2 ARG A 41 11.702 7.910 9.481 1.00 0.00 N ATOM 0 H ARG A 41 5.509 4.912 7.512 1.00 0.00 H new ATOM 0 HA ARG A 41 6.087 5.009 10.264 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.900 6.830 7.962 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.404 7.600 9.457 1.00 0.00 H new ATOM 0 HG2 ARG A 41 7.513 7.581 10.335 1.00 0.00 H new ATOM 0 HG3 ARG A 41 7.903 6.012 9.658 1.00 0.00 H new ATOM 0 HD2 ARG A 41 8.389 6.944 7.500 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.648 8.478 7.910 1.00 0.00 H new ATOM 0 HE ARG A 41 9.638 9.161 8.884 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.591 5.635 8.628 1.00 0.00 H new ATOM 0 HH12 ARG A 41 11.264 5.460 9.169 1.00 0.00 H new ATOM 0 HH21 ARG A 41 11.783 8.922 9.577 1.00 0.00 H new ATOM 0 HH22 ARG A 41 12.498 7.312 9.703 1.00 0.00 H new ATOM 684 N LEU A 42 3.041 5.967 9.414 1.00 0.00 N ATOM 685 CA LEU A 42 1.704 6.219 9.939 1.00 0.00 C ATOM 686 C LEU A 42 1.029 4.917 10.361 1.00 0.00 C ATOM 687 O LEU A 42 0.294 4.880 11.349 1.00 0.00 O ATOM 688 CB LEU A 42 0.850 6.941 8.894 1.00 0.00 C ATOM 689 CG LEU A 42 0.818 6.283 7.511 1.00 0.00 C ATOM 690 CD1 LEU A 42 -0.516 5.589 7.281 1.00 0.00 C ATOM 691 CD2 LEU A 42 1.075 7.314 6.422 1.00 0.00 C ATOM 0 H LEU A 42 3.113 6.022 8.398 1.00 0.00 H new ATOM 0 HA LEU A 42 1.800 6.855 10.819 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.171 7.012 9.269 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.221 7.960 8.786 1.00 0.00 H new ATOM 0 HG LEU A 42 1.609 5.534 7.470 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.520 5.127 6.294 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.663 4.822 8.041 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.322 6.320 7.343 1.00 0.00 H new ATOM 0 HD21 LEU A 42 1.048 6.828 5.447 1.00 0.00 H new ATOM 0 HD22 LEU A 42 0.307 8.086 6.463 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.054 7.768 6.574 1.00 0.00 H new ATOM 929 N ARG A 56 7.491 -2.976 2.339 1.00 0.00 N ATOM 930 CA ARG A 56 8.063 -2.207 1.240 1.00 0.00 C ATOM 931 C ARG A 56 7.779 -2.884 -0.098 1.00 0.00 C ATOM 932 O ARG A 56 7.590 -2.217 -1.115 1.00 0.00 O ATOM 933 CB ARG A 56 9.573 -2.048 1.432 1.00 0.00 C ATOM 934 CG ARG A 56 9.946 -0.999 2.465 1.00 0.00 C ATOM 935 CD ARG A 56 11.364 -0.491 2.257 1.00 0.00 C ATOM 936 NE ARG A 56 12.058 -0.268 3.524 1.00 0.00 N ATOM 937 CZ ARG A 56 11.893 0.818 4.277 1.00 0.00 C ATOM 938 NH1 ARG A 56 11.059 1.778 3.898 1.00 0.00 N ATOM 939 NH2 ARG A 56 12.564 0.942 5.415 1.00 0.00 N ATOM 0 HA ARG A 56 7.599 -1.221 1.237 1.00 0.00 H new ATOM 0 HB2 ARG A 56 9.996 -3.007 1.731 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.027 -1.783 0.477 1.00 0.00 H new ATOM 0 HG2 ARG A 56 9.247 -0.165 2.406 1.00 0.00 H new ATOM 0 HG3 ARG A 56 9.853 -1.423 3.465 1.00 0.00 H new ATOM 0 HD2 ARG A 56 11.923 -1.211 1.660 1.00 0.00 H new ATOM 0 HD3 ARG A 56 11.336 0.440 1.690 1.00 0.00 H new ATOM 0 HE ARG A 56 12.706 -0.985 3.850 1.00 0.00 H new ATOM 0 HH11 ARG A 56 10.539 1.687 3.025 1.00 0.00 H new ATOM 0 HH12 ARG A 56 10.938 2.607 4.480 1.00 0.00 H new ATOM 0 HH21 ARG A 56 13.205 0.206 5.712 1.00 0.00 H new ATOM 0 HH22 ARG A 56 12.439 1.773 5.993 1.00 0.00 H new ATOM 953 N ILE A 57 7.751 -4.211 -0.087 1.00 0.00 N ATOM 954 CA ILE A 57 7.490 -4.981 -1.298 1.00 0.00 C ATOM 955 C ILE A 57 6.026 -4.881 -1.713 1.00 0.00 C ATOM 956 O ILE A 57 5.718 -4.540 -2.855 1.00 0.00 O ATOM 957 CB ILE A 57 7.860 -6.465 -1.115 1.00 0.00 C ATOM 958 CG1 ILE A 57 9.279 -6.597 -0.558 1.00 0.00 C ATOM 959 CG2 ILE A 57 7.734 -7.211 -2.435 1.00 0.00 C ATOM 960 CD1 ILE A 57 9.591 -7.975 -0.017 1.00 0.00 C ATOM 0 H ILE A 57 7.906 -4.777 0.747 1.00 0.00 H new ATOM 0 HA ILE A 57 8.116 -4.553 -2.081 1.00 0.00 H new ATOM 0 HB ILE A 57 7.166 -6.909 -0.401 1.00 0.00 H new ATOM 0 HG12 ILE A 57 9.993 -6.354 -1.345 1.00 0.00 H new ATOM 0 HG13 ILE A 57 9.418 -5.864 0.236 1.00 0.00 H new ATOM 0 HG21 ILE A 57 7.999 -8.258 -2.288 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.707 -7.144 -2.794 1.00 0.00 H new ATOM 0 HG23 ILE A 57 8.405 -6.767 -3.170 1.00 0.00 H new ATOM 0 HD11 ILE A 57 10.613 -7.995 0.361 1.00 0.00 H new ATOM 0 HD12 ILE A 57 8.900 -8.213 0.792 1.00 0.00 H new ATOM 0 HD13 ILE A 57 9.484 -8.711 -0.814 1.00 0.00 H new ATOM 972 N GLN A 58 5.126 -5.183 -0.781 1.00 0.00 N ATOM 973 CA GLN A 58 3.695 -5.129 -1.060 1.00 0.00 C ATOM 974 C GLN A 58 3.281 -3.734 -1.520 1.00 0.00 C ATOM 975 O GLN A 58 2.555 -3.587 -2.503 1.00 0.00 O ATOM 976 CB GLN A 58 2.891 -5.537 0.177 1.00 0.00 C ATOM 977 CG GLN A 58 3.047 -4.585 1.351 1.00 0.00 C ATOM 978 CD GLN A 58 2.544 -5.181 2.651 1.00 0.00 C ATOM 979 OE1 GLN A 58 3.242 -5.955 3.305 1.00 0.00 O ATOM 980 NE2 GLN A 58 1.323 -4.823 3.032 1.00 0.00 N ATOM 0 H GLN A 58 5.361 -5.466 0.170 1.00 0.00 H new ATOM 0 HA GLN A 58 3.482 -5.833 -1.865 1.00 0.00 H new ATOM 0 HB2 GLN A 58 1.836 -5.599 -0.091 1.00 0.00 H new ATOM 0 HB3 GLN A 58 3.200 -6.535 0.487 1.00 0.00 H new ATOM 0 HG2 GLN A 58 4.098 -4.317 1.460 1.00 0.00 H new ATOM 0 HG3 GLN A 58 2.503 -3.664 1.143 1.00 0.00 H new ATOM 0 HE21 GLN A 58 0.779 -4.178 2.459 1.00 0.00 H new ATOM 0 HE22 GLN A 58 0.930 -5.193 3.897 1.00 0.00 H new ATOM 989 N VAL A 59 3.751 -2.712 -0.812 1.00 0.00 N ATOM 990 CA VAL A 59 3.429 -1.334 -1.162 1.00 0.00 C ATOM 991 C VAL A 59 4.073 -0.952 -2.491 1.00 0.00 C ATOM 992 O VAL A 59 3.517 -0.166 -3.259 1.00 0.00 O ATOM 993 CB VAL A 59 3.887 -0.346 -0.070 1.00 0.00 C ATOM 994 CG1 VAL A 59 5.399 -0.378 0.092 1.00 0.00 C ATOM 995 CG2 VAL A 59 3.406 1.064 -0.388 1.00 0.00 C ATOM 0 H VAL A 59 4.354 -2.812 0.005 1.00 0.00 H new ATOM 0 HA VAL A 59 2.344 -1.271 -1.251 1.00 0.00 H new ATOM 0 HB VAL A 59 3.442 -0.654 0.876 1.00 0.00 H new ATOM 0 HG11 VAL A 59 5.697 0.327 0.868 1.00 0.00 H new ATOM 0 HG12 VAL A 59 5.713 -1.383 0.375 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.872 -0.102 -0.850 1.00 0.00 H new ATOM 0 HG21 VAL A 59 3.739 1.747 0.394 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.817 1.381 -1.346 1.00 0.00 H new ATOM 0 HG23 VAL A 59 2.317 1.074 -0.439 1.00 0.00 H new ATOM 1005 N GLU A 60 5.244 -1.520 -2.759 1.00 0.00 N ATOM 1006 CA GLU A 60 5.961 -1.248 -3.999 1.00 0.00 C ATOM 1007 C GLU A 60 5.146 -1.717 -5.199 1.00 0.00 C ATOM 1008 O GLU A 60 4.972 -0.982 -6.171 1.00 0.00 O ATOM 1009 CB GLU A 60 7.325 -1.942 -3.989 1.00 0.00 C ATOM 1010 CG GLU A 60 8.464 -1.040 -3.543 1.00 0.00 C ATOM 1011 CD GLU A 60 9.757 -1.801 -3.322 1.00 0.00 C ATOM 1012 OE1 GLU A 60 9.689 -3.018 -3.050 1.00 0.00 O ATOM 1013 OE2 GLU A 60 10.835 -1.180 -3.420 1.00 0.00 O ATOM 0 H GLU A 60 5.717 -2.172 -2.133 1.00 0.00 H new ATOM 0 HA GLU A 60 6.114 -0.172 -4.078 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.278 -2.807 -3.328 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.540 -2.317 -4.990 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.626 -0.267 -4.294 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.182 -0.534 -2.620 1.00 0.00 H new ATOM 1020 N LYS A 61 4.646 -2.945 -5.118 1.00 0.00 N ATOM 1021 CA LYS A 61 3.842 -3.516 -6.191 1.00 0.00 C ATOM 1022 C LYS A 61 2.462 -2.869 -6.230 1.00 0.00 C ATOM 1023 O LYS A 61 1.857 -2.734 -7.294 1.00 0.00 O ATOM 1024 CB LYS A 61 3.707 -5.030 -6.005 1.00 0.00 C ATOM 1025 CG LYS A 61 4.654 -5.838 -6.880 1.00 0.00 C ATOM 1026 CD LYS A 61 6.107 -5.471 -6.619 1.00 0.00 C ATOM 1027 CE LYS A 61 6.955 -6.703 -6.346 1.00 0.00 C ATOM 1028 NZ LYS A 61 8.397 -6.365 -6.203 1.00 0.00 N ATOM 0 H LYS A 61 4.784 -3.564 -4.319 1.00 0.00 H new ATOM 0 HA LYS A 61 4.345 -3.320 -7.138 1.00 0.00 H new ATOM 0 HB2 LYS A 61 3.892 -5.277 -4.960 1.00 0.00 H new ATOM 0 HB3 LYS A 61 2.681 -5.325 -6.226 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.507 -6.901 -6.691 1.00 0.00 H new ATOM 0 HG3 LYS A 61 4.417 -5.665 -7.930 1.00 0.00 H new ATOM 0 HD2 LYS A 61 6.508 -4.936 -7.480 1.00 0.00 H new ATOM 0 HD3 LYS A 61 6.164 -4.793 -5.767 1.00 0.00 H new ATOM 0 HE2 LYS A 61 6.605 -7.190 -5.436 1.00 0.00 H new ATOM 0 HE3 LYS A 61 6.829 -7.418 -7.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 8.940 -7.232 -6.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 8.739 -5.923 -7.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 8.521 -5.703 -5.411 1.00 0.00 H new ATOM 1042 N VAL A 62 1.972 -2.466 -5.061 1.00 0.00 N ATOM 1043 CA VAL A 62 0.667 -1.829 -4.957 1.00 0.00 C ATOM 1044 C VAL A 62 0.667 -0.471 -5.655 1.00 0.00 C ATOM 1045 O VAL A 62 -0.352 -0.037 -6.189 1.00 0.00 O ATOM 1046 CB VAL A 62 0.240 -1.663 -3.479 1.00 0.00 C ATOM 1047 CG1 VAL A 62 -0.867 -0.625 -3.336 1.00 0.00 C ATOM 1048 CG2 VAL A 62 -0.204 -3.002 -2.905 1.00 0.00 C ATOM 0 H VAL A 62 2.462 -2.570 -4.172 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.054 -2.479 -5.453 1.00 0.00 H new ATOM 0 HB VAL A 62 1.103 -1.308 -2.916 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -1.145 -0.532 -2.286 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.513 0.338 -3.705 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -1.736 -0.938 -3.915 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.502 -2.871 -1.865 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.049 -3.382 -3.479 1.00 0.00 H new ATOM 0 HG23 VAL A 62 0.621 -3.713 -2.960 1.00 0.00 H new ATOM 1058 N PHE A 63 1.813 0.198 -5.646 1.00 0.00 N ATOM 1059 CA PHE A 63 1.933 1.504 -6.282 1.00 0.00 C ATOM 1060 C PHE A 63 1.772 1.383 -7.795 1.00 0.00 C ATOM 1061 O PHE A 63 1.157 2.235 -8.436 1.00 0.00 O ATOM 1062 CB PHE A 63 3.284 2.136 -5.949 1.00 0.00 C ATOM 1063 CG PHE A 63 3.374 3.589 -6.318 1.00 0.00 C ATOM 1064 CD1 PHE A 63 2.700 4.548 -5.579 1.00 0.00 C ATOM 1065 CD2 PHE A 63 4.132 3.997 -7.405 1.00 0.00 C ATOM 1066 CE1 PHE A 63 2.781 5.886 -5.915 1.00 0.00 C ATOM 1067 CE2 PHE A 63 4.216 5.333 -7.746 1.00 0.00 C ATOM 1068 CZ PHE A 63 3.540 6.279 -7.000 1.00 0.00 C ATOM 0 H PHE A 63 2.669 -0.140 -5.207 1.00 0.00 H new ATOM 0 HA PHE A 63 1.139 2.145 -5.898 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.473 2.028 -4.881 1.00 0.00 H new ATOM 0 HB3 PHE A 63 4.070 1.588 -6.469 1.00 0.00 H new ATOM 0 HD1 PHE A 63 2.104 4.246 -4.730 1.00 0.00 H new ATOM 0 HD2 PHE A 63 4.663 3.262 -7.992 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.252 6.623 -5.330 1.00 0.00 H new ATOM 0 HE2 PHE A 63 4.810 5.638 -8.595 1.00 0.00 H new ATOM 0 HZ PHE A 63 3.605 7.324 -7.265 1.00 0.00 H new ATOM 1078 N SER A 64 2.332 0.318 -8.359 1.00 0.00 N ATOM 1079 CA SER A 64 2.254 0.079 -9.795 1.00 0.00 C ATOM 1080 C SER A 64 0.865 -0.404 -10.202 1.00 0.00 C ATOM 1081 O SER A 64 0.367 -0.062 -11.275 1.00 0.00 O ATOM 1082 CB SER A 64 3.305 -0.948 -10.219 1.00 0.00 C ATOM 1083 OG SER A 64 4.535 -0.318 -10.536 1.00 0.00 O ATOM 0 H SER A 64 2.846 -0.395 -7.842 1.00 0.00 H new ATOM 0 HA SER A 64 2.449 1.025 -10.301 1.00 0.00 H new ATOM 0 HB2 SER A 64 3.458 -1.669 -9.416 1.00 0.00 H new ATOM 0 HB3 SER A 64 2.945 -1.506 -11.084 1.00 0.00 H new ATOM 0 HG SER A 64 5.191 -0.996 -10.802 1.00 0.00 H new ATOM 1089 N ILE A 65 0.249 -1.215 -9.345 1.00 0.00 N ATOM 1090 CA ILE A 65 -1.074 -1.760 -9.624 1.00 0.00 C ATOM 1091 C ILE A 65 -2.172 -0.714 -9.447 1.00 0.00 C ATOM 1092 O ILE A 65 -3.083 -0.624 -10.266 1.00 0.00 O ATOM 1093 CB ILE A 65 -1.371 -2.990 -8.737 1.00 0.00 C ATOM 1094 CG1 ILE A 65 -2.501 -3.823 -9.343 1.00 0.00 C ATOM 1095 CG2 ILE A 65 -1.721 -2.570 -7.315 1.00 0.00 C ATOM 1096 CD1 ILE A 65 -2.720 -5.147 -8.643 1.00 0.00 C ATOM 0 H ILE A 65 0.646 -1.508 -8.452 1.00 0.00 H new ATOM 0 HA ILE A 65 -1.069 -2.072 -10.668 1.00 0.00 H new ATOM 0 HB ILE A 65 -0.470 -3.602 -8.694 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -3.425 -3.246 -9.309 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -2.280 -4.009 -10.394 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -1.925 -3.456 -6.714 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -0.885 -2.022 -6.881 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -2.604 -1.931 -7.331 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -3.536 -5.684 -9.127 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -1.810 -5.744 -8.700 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -2.972 -4.969 -7.598 1.00 0.00 H new ATOM 1108 N ILE A 66 -2.089 0.077 -8.381 1.00 0.00 N ATOM 1109 CA ILE A 66 -3.093 1.106 -8.125 1.00 0.00 C ATOM 1110 C ILE A 66 -3.253 2.031 -9.329 1.00 0.00 C ATOM 1111 O ILE A 66 -4.366 2.422 -9.678 1.00 0.00 O ATOM 1112 CB ILE A 66 -2.744 1.953 -6.885 1.00 0.00 C ATOM 1113 CG1 ILE A 66 -1.383 2.630 -7.063 1.00 0.00 C ATOM 1114 CG2 ILE A 66 -2.759 1.090 -5.631 1.00 0.00 C ATOM 1115 CD1 ILE A 66 -0.965 3.476 -5.880 1.00 0.00 C ATOM 0 H ILE A 66 -1.344 0.027 -7.686 1.00 0.00 H new ATOM 0 HA ILE A 66 -4.031 0.583 -7.940 1.00 0.00 H new ATOM 0 HB ILE A 66 -3.499 2.732 -6.773 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.626 1.865 -7.237 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -1.413 3.257 -7.954 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -2.511 1.703 -4.765 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -3.751 0.659 -5.498 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -2.026 0.290 -5.731 1.00 0.00 H new ATOM 0 HD11 ILE A 66 0.009 3.924 -6.079 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -1.700 4.264 -5.718 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -0.902 2.850 -4.990 1.00 0.00 H new ATOM 1127 N SER A 67 -2.136 2.377 -9.958 1.00 0.00 N ATOM 1128 CA SER A 67 -2.156 3.257 -11.121 1.00 0.00 C ATOM 1129 C SER A 67 -2.651 2.521 -12.364 1.00 0.00 C ATOM 1130 O SER A 67 -3.391 3.078 -13.174 1.00 0.00 O ATOM 1131 CB SER A 67 -0.761 3.827 -11.377 1.00 0.00 C ATOM 1132 OG SER A 67 -0.825 4.991 -12.182 1.00 0.00 O ATOM 0 H SER A 67 -1.206 2.062 -9.683 1.00 0.00 H new ATOM 0 HA SER A 67 -2.846 4.074 -10.910 1.00 0.00 H new ATOM 0 HB2 SER A 67 -0.282 4.064 -10.427 1.00 0.00 H new ATOM 0 HB3 SER A 67 -0.142 3.076 -11.867 1.00 0.00 H new ATOM 0 HG SER A 67 0.080 5.337 -12.330 1.00 0.00 H new ATOM 1138 N SER A 68 -2.230 1.269 -12.514 1.00 0.00 N ATOM 1139 CA SER A 68 -2.622 0.461 -13.666 1.00 0.00 C ATOM 1140 C SER A 68 -4.072 -0.004 -13.559 1.00 0.00 C ATOM 1141 O SER A 68 -4.846 0.126 -14.507 1.00 0.00 O ATOM 1142 CB SER A 68 -1.698 -0.751 -13.798 1.00 0.00 C ATOM 1143 OG SER A 68 -1.409 -1.026 -15.157 1.00 0.00 O ATOM 0 H SER A 68 -1.618 0.791 -11.853 1.00 0.00 H new ATOM 0 HA SER A 68 -2.533 1.086 -14.554 1.00 0.00 H new ATOM 0 HB2 SER A 68 -0.771 -0.566 -13.256 1.00 0.00 H new ATOM 0 HB3 SER A 68 -2.167 -1.621 -13.339 1.00 0.00 H new ATOM 0 HG SER A 68 -0.816 -1.804 -15.214 1.00 0.00 H new ATOM 1149 N GLU A 69 -4.432 -0.556 -12.406 1.00 0.00 N ATOM 1150 CA GLU A 69 -5.786 -1.053 -12.184 1.00 0.00 C ATOM 1151 C GLU A 69 -6.793 0.090 -12.085 1.00 0.00 C ATOM 1152 O GLU A 69 -7.840 0.063 -12.734 1.00 0.00 O ATOM 1153 CB GLU A 69 -5.839 -1.905 -10.913 1.00 0.00 C ATOM 1154 CG GLU A 69 -5.748 -3.400 -11.179 1.00 0.00 C ATOM 1155 CD GLU A 69 -7.098 -4.022 -11.478 1.00 0.00 C ATOM 1156 OE1 GLU A 69 -7.903 -4.174 -10.535 1.00 0.00 O ATOM 1157 OE2 GLU A 69 -7.351 -4.357 -12.653 1.00 0.00 O ATOM 0 H GLU A 69 -3.805 -0.671 -11.610 1.00 0.00 H new ATOM 0 HA GLU A 69 -6.056 -1.669 -13.042 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -5.022 -1.611 -10.254 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -6.768 -1.694 -10.383 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -5.077 -3.576 -12.020 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -5.309 -3.894 -10.312 1.00 0.00 H new ATOM 1164 N LYS A 70 -6.480 1.089 -11.265 1.00 0.00 N ATOM 1165 CA LYS A 70 -7.372 2.231 -11.083 1.00 0.00 C ATOM 1166 C LYS A 70 -7.212 3.243 -12.214 1.00 0.00 C ATOM 1167 O LYS A 70 -8.186 3.605 -12.875 1.00 0.00 O ATOM 1168 CB LYS A 70 -7.109 2.910 -9.736 1.00 0.00 C ATOM 1169 CG LYS A 70 -6.885 1.933 -8.592 1.00 0.00 C ATOM 1170 CD LYS A 70 -8.132 1.109 -8.308 1.00 0.00 C ATOM 1171 CE LYS A 70 -8.547 1.208 -6.848 1.00 0.00 C ATOM 1172 NZ LYS A 70 -9.633 2.205 -6.646 1.00 0.00 N ATOM 0 H LYS A 70 -5.620 1.132 -10.718 1.00 0.00 H new ATOM 0 HA LYS A 70 -8.396 1.857 -11.099 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -6.235 3.554 -9.828 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -7.954 3.553 -9.492 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -6.057 1.268 -8.837 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -6.598 2.482 -7.695 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -8.948 1.453 -8.943 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -7.946 0.066 -8.564 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -8.881 0.231 -6.499 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -7.683 1.484 -6.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -10.222 1.918 -5.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -9.216 3.139 -6.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -10.221 2.256 -7.502 1.00 0.00 H new ATOM 1186 N GLU A 71 -5.983 3.699 -12.430 1.00 0.00 N ATOM 1187 CA GLU A 71 -5.702 4.672 -13.479 1.00 0.00 C ATOM 1188 C GLU A 71 -6.470 5.968 -13.239 1.00 0.00 C ATOM 1189 O GLU A 71 -7.299 6.050 -12.332 1.00 0.00 O ATOM 1190 CB GLU A 71 -6.065 4.097 -14.850 1.00 0.00 C ATOM 1191 CG GLU A 71 -5.030 3.127 -15.396 1.00 0.00 C ATOM 1192 CD GLU A 71 -5.456 2.496 -16.707 1.00 0.00 C ATOM 1193 OE1 GLU A 71 -6.665 2.532 -17.019 1.00 0.00 O ATOM 1194 OE2 GLU A 71 -4.581 1.965 -17.423 1.00 0.00 O ATOM 0 H GLU A 71 -5.166 3.410 -11.893 1.00 0.00 H new ATOM 0 HA GLU A 71 -4.635 4.893 -13.457 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -7.026 3.588 -14.778 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -6.191 4.917 -15.557 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -4.086 3.652 -15.540 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -4.850 2.342 -14.661 1.00 0.00 H new