USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 375 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 57 ASN : amide:sc= -0.677 K(o=-0.47,f=0.078) USER MOD Set 1.2: A 58 THR OG1 : rot 78:sc= 0.209 USER MOD Set 2.1: A 29 ASN : amide:sc= -0.336 K(o=0.69,f=-0.12) USER MOD Set 2.2: A 33 SER OG : rot -63:sc= 0.835 USER MOD Set 2.3: A 36 GLN : amide:sc= 0.196 K(o=0.69,f=-9.1!) USER MOD Set 3.1: A 18 GLN : amide:sc= -1.62 K(o=-1.5,f=-7.7!) USER MOD Set 3.2: A 44 SER OG : rot -66:sc= 0.141 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 TYR OH : rot 30:sc= -2.51 USER MOD Single : A 30 ASN : amide:sc= -0.468 X(o=-0.47,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= -0.835 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 MET CE :methyl -133:sc= -3.79! (180deg=-4.81!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -0.651 X(o=-0.65,f=-0.29) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 HIS : no HE2:sc= -0.189 K(o=-0.19,f=-0.84) USER MOD ----------------------------------------------------------------- ATOM 207 N THR A 15 -5.726 -1.086 -7.851 1.00 0.00 N ATOM 208 CA THR A 15 -6.960 -0.557 -7.286 1.00 0.00 C ATOM 209 C THR A 15 -6.721 0.035 -5.901 1.00 0.00 C ATOM 210 O THR A 15 -5.586 0.094 -5.429 1.00 0.00 O ATOM 211 CB THR A 15 -8.045 -1.645 -7.186 1.00 0.00 C ATOM 212 OG1 THR A 15 -7.929 -2.341 -5.940 1.00 0.00 O ATOM 213 CG2 THR A 15 -7.928 -2.633 -8.337 1.00 0.00 C ATOM 0 HA THR A 15 -7.304 0.228 -7.960 1.00 0.00 H new ATOM 0 HB THR A 15 -9.020 -1.160 -7.241 1.00 0.00 H new ATOM 0 HG1 THR A 15 -8.624 -3.030 -5.884 1.00 0.00 H new ATOM 0 HG21 THR A 15 -8.705 -3.392 -8.245 1.00 0.00 H new ATOM 0 HG22 THR A 15 -8.047 -2.105 -9.283 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.949 -3.111 -8.308 1.00 0.00 H new ATOM 221 N ASP A 16 -7.797 0.470 -5.255 1.00 0.00 N ATOM 222 CA ASP A 16 -7.705 1.055 -3.923 1.00 0.00 C ATOM 223 C ASP A 16 -7.460 -0.023 -2.872 1.00 0.00 C ATOM 224 O ASP A 16 -6.520 0.068 -2.082 1.00 0.00 O ATOM 225 CB ASP A 16 -8.982 1.828 -3.592 1.00 0.00 C ATOM 226 CG ASP A 16 -9.107 3.110 -4.391 1.00 0.00 C ATOM 227 OD1 ASP A 16 -8.074 3.779 -4.606 1.00 0.00 O ATOM 228 OD2 ASP A 16 -10.238 3.444 -4.803 1.00 0.00 O ATOM 0 H ASP A 16 -8.744 0.428 -5.633 1.00 0.00 H new ATOM 0 HA ASP A 16 -6.861 1.744 -3.914 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.847 1.195 -3.789 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -8.995 2.064 -2.528 1.00 0.00 H new ATOM 233 N ASP A 17 -8.314 -1.041 -2.867 1.00 0.00 N ATOM 234 CA ASP A 17 -8.191 -2.137 -1.912 1.00 0.00 C ATOM 235 C ASP A 17 -6.814 -2.787 -2.005 1.00 0.00 C ATOM 236 O ASP A 17 -6.371 -3.459 -1.075 1.00 0.00 O ATOM 237 CB ASP A 17 -9.280 -3.182 -2.161 1.00 0.00 C ATOM 238 CG ASP A 17 -10.610 -2.788 -1.551 1.00 0.00 C ATOM 239 OD1 ASP A 17 -10.827 -3.084 -0.357 1.00 0.00 O ATOM 240 OD2 ASP A 17 -11.435 -2.183 -2.267 1.00 0.00 O ATOM 0 H ASP A 17 -9.098 -1.130 -3.513 1.00 0.00 H new ATOM 0 HA ASP A 17 -8.313 -1.728 -0.909 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.404 -3.325 -3.234 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.963 -4.139 -1.747 1.00 0.00 H new ATOM 245 N GLN A 18 -6.143 -2.581 -3.134 1.00 0.00 N ATOM 246 CA GLN A 18 -4.817 -3.149 -3.349 1.00 0.00 C ATOM 247 C GLN A 18 -3.730 -2.142 -2.990 1.00 0.00 C ATOM 248 O GLN A 18 -2.697 -2.504 -2.425 1.00 0.00 O ATOM 249 CB GLN A 18 -4.659 -3.593 -4.804 1.00 0.00 C ATOM 250 CG GLN A 18 -5.412 -4.871 -5.136 1.00 0.00 C ATOM 251 CD GLN A 18 -4.763 -5.655 -6.260 1.00 0.00 C ATOM 252 OE1 GLN A 18 -4.290 -6.774 -6.059 1.00 0.00 O ATOM 253 NE2 GLN A 18 -4.738 -5.071 -7.452 1.00 0.00 N ATOM 0 H GLN A 18 -6.496 -2.025 -3.913 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.711 -4.018 -2.699 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.009 -2.795 -5.459 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.600 -3.739 -5.017 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.467 -5.497 -4.246 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.436 -4.623 -5.415 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.142 -4.142 -7.573 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.315 -5.551 -8.246 1.00 0.00 H new ATOM 262 N LEU A 19 -3.968 -0.878 -3.322 1.00 0.00 N ATOM 263 CA LEU A 19 -3.008 0.182 -3.035 1.00 0.00 C ATOM 264 C LEU A 19 -2.812 0.347 -1.531 1.00 0.00 C ATOM 265 O LEU A 19 -1.683 0.437 -1.048 1.00 0.00 O ATOM 266 CB LEU A 19 -3.478 1.502 -3.648 1.00 0.00 C ATOM 267 CG LEU A 19 -2.632 2.733 -3.320 1.00 0.00 C ATOM 268 CD1 LEU A 19 -1.235 2.593 -3.905 1.00 0.00 C ATOM 269 CD2 LEU A 19 -3.305 3.996 -3.838 1.00 0.00 C ATOM 0 H LEU A 19 -4.817 -0.562 -3.790 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.052 -0.097 -3.478 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.509 1.386 -4.731 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.500 1.690 -3.318 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.543 2.810 -2.236 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.648 3.478 -3.661 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.752 1.711 -3.486 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.303 2.490 -4.988 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.689 4.862 -3.596 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.425 3.927 -4.919 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.284 4.105 -3.371 1.00 0.00 H new ATOM 281 N ARG A 20 -3.919 0.385 -0.797 1.00 0.00 N ATOM 282 CA ARG A 20 -3.869 0.538 0.652 1.00 0.00 C ATOM 283 C ARG A 20 -2.924 -0.485 1.275 1.00 0.00 C ATOM 284 O ARG A 20 -2.230 -0.193 2.249 1.00 0.00 O ATOM 285 CB ARG A 20 -5.269 0.386 1.251 1.00 0.00 C ATOM 286 CG ARG A 20 -5.927 -0.946 0.930 1.00 0.00 C ATOM 287 CD ARG A 20 -7.247 -1.107 1.668 1.00 0.00 C ATOM 288 NE ARG A 20 -7.618 -2.511 1.825 1.00 0.00 N ATOM 289 CZ ARG A 20 -6.975 -3.356 2.624 1.00 0.00 C ATOM 290 NH1 ARG A 20 -5.936 -2.941 3.335 1.00 0.00 N ATOM 291 NH2 ARG A 20 -7.373 -4.619 2.714 1.00 0.00 N ATOM 0 H ARG A 20 -4.861 0.312 -1.182 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.493 1.537 0.874 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.206 0.499 2.333 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.902 1.193 0.882 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.098 -1.019 -0.144 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.255 -1.760 1.202 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.173 -0.640 2.650 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.033 -0.583 1.124 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.414 -2.862 1.292 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.628 -1.971 3.270 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.444 -3.592 3.947 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.173 -4.942 2.170 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -6.879 -5.267 3.328 1.00 0.00 H new ATOM 305 N VAL A 21 -2.903 -1.687 0.707 1.00 0.00 N ATOM 306 CA VAL A 21 -2.043 -2.753 1.205 1.00 0.00 C ATOM 307 C VAL A 21 -0.571 -2.396 1.038 1.00 0.00 C ATOM 308 O VAL A 21 0.259 -2.718 1.890 1.00 0.00 O ATOM 309 CB VAL A 21 -2.322 -4.084 0.481 1.00 0.00 C ATOM 310 CG1 VAL A 21 -1.315 -5.143 0.903 1.00 0.00 C ATOM 311 CG2 VAL A 21 -3.744 -4.550 0.754 1.00 0.00 C ATOM 0 H VAL A 21 -3.472 -1.946 -0.099 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.267 -2.870 2.265 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.216 -3.923 -0.592 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.528 -6.076 0.381 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.308 -4.809 0.652 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.386 -5.304 1.979 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.924 -5.491 0.235 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.880 -4.695 1.826 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.448 -3.798 0.397 1.00 0.00 H new ATOM 321 N LEU A 22 -0.251 -1.728 -0.065 1.00 0.00 N ATOM 322 CA LEU A 22 1.122 -1.325 -0.345 1.00 0.00 C ATOM 323 C LEU A 22 1.527 -0.134 0.517 1.00 0.00 C ATOM 324 O LEU A 22 2.668 -0.043 0.971 1.00 0.00 O ATOM 325 CB LEU A 22 1.280 -0.974 -1.826 1.00 0.00 C ATOM 326 CG LEU A 22 0.574 -1.903 -2.814 1.00 0.00 C ATOM 327 CD1 LEU A 22 0.469 -1.245 -4.182 1.00 0.00 C ATOM 328 CD2 LEU A 22 1.308 -3.232 -2.915 1.00 0.00 C ATOM 0 H LEU A 22 -0.925 -1.454 -0.780 1.00 0.00 H new ATOM 0 HA LEU A 22 1.776 -2.163 -0.105 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.908 0.039 -1.981 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.343 -0.963 -2.065 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.434 -2.095 -2.446 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.036 -1.920 -4.873 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.100 -0.319 -4.098 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.468 -1.023 -4.557 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.791 -3.880 -3.623 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.328 -3.059 -3.259 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.332 -3.710 -1.936 1.00 0.00 H new ATOM 340 N ARG A 23 0.584 0.776 0.741 1.00 0.00 N ATOM 341 CA ARG A 23 0.842 1.961 1.550 1.00 0.00 C ATOM 342 C ARG A 23 1.084 1.581 3.008 1.00 0.00 C ATOM 343 O ARG A 23 2.080 1.987 3.607 1.00 0.00 O ATOM 344 CB ARG A 23 -0.333 2.936 1.454 1.00 0.00 C ATOM 345 CG ARG A 23 -0.311 3.793 0.199 1.00 0.00 C ATOM 346 CD ARG A 23 0.576 5.016 0.375 1.00 0.00 C ATOM 347 NE ARG A 23 0.115 5.875 1.462 1.00 0.00 N ATOM 348 CZ ARG A 23 0.852 6.841 1.998 1.00 0.00 C ATOM 349 NH1 ARG A 23 2.078 7.071 1.549 1.00 0.00 N ATOM 350 NH2 ARG A 23 0.362 7.581 2.985 1.00 0.00 N ATOM 0 H ARG A 23 -0.365 0.715 0.373 1.00 0.00 H new ATOM 0 HA ARG A 23 1.739 2.445 1.165 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.265 2.372 1.483 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.327 3.587 2.328 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.048 3.200 -0.642 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.325 4.110 -0.044 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.599 4.696 0.575 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.596 5.586 -0.554 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.824 5.725 1.830 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.458 6.505 0.790 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.642 7.814 1.963 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.581 7.408 3.332 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.929 8.323 3.396 1.00 0.00 H new ATOM 364 N GLN A 24 0.167 0.802 3.571 1.00 0.00 N ATOM 365 CA GLN A 24 0.281 0.369 4.959 1.00 0.00 C ATOM 366 C GLN A 24 1.712 -0.047 5.284 1.00 0.00 C ATOM 367 O GLN A 24 2.262 0.337 6.316 1.00 0.00 O ATOM 368 CB GLN A 24 -0.676 -0.792 5.234 1.00 0.00 C ATOM 369 CG GLN A 24 -2.143 -0.400 5.172 1.00 0.00 C ATOM 370 CD GLN A 24 -2.678 0.067 6.511 1.00 0.00 C ATOM 371 OE1 GLN A 24 -3.019 -0.743 7.374 1.00 0.00 O ATOM 372 NE2 GLN A 24 -2.756 1.381 6.693 1.00 0.00 N ATOM 0 H GLN A 24 -0.663 0.458 3.088 1.00 0.00 H new ATOM 0 HA GLN A 24 0.013 1.210 5.598 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.490 -1.585 4.509 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.460 -1.204 6.220 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.272 0.394 4.436 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.729 -1.252 4.828 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.463 2.017 5.951 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.109 1.754 7.574 1.00 0.00 H new ATOM 381 N TYR A 25 2.309 -0.835 4.397 1.00 0.00 N ATOM 382 CA TYR A 25 3.675 -1.306 4.590 1.00 0.00 C ATOM 383 C TYR A 25 4.670 -0.156 4.470 1.00 0.00 C ATOM 384 O TYR A 25 5.648 -0.084 5.215 1.00 0.00 O ATOM 385 CB TYR A 25 4.011 -2.395 3.570 1.00 0.00 C ATOM 386 CG TYR A 25 3.534 -3.771 3.974 1.00 0.00 C ATOM 387 CD1 TYR A 25 2.180 -4.082 3.991 1.00 0.00 C ATOM 388 CD2 TYR A 25 4.438 -4.762 4.340 1.00 0.00 C ATOM 389 CE1 TYR A 25 1.739 -5.338 4.360 1.00 0.00 C ATOM 390 CE2 TYR A 25 4.006 -6.021 4.709 1.00 0.00 C ATOM 391 CZ TYR A 25 2.656 -6.304 4.718 1.00 0.00 C ATOM 392 OH TYR A 25 2.223 -7.557 5.086 1.00 0.00 O ATOM 0 H TYR A 25 1.868 -1.161 3.537 1.00 0.00 H new ATOM 0 HA TYR A 25 3.749 -1.723 5.594 1.00 0.00 H new ATOM 0 HB2 TYR A 25 3.565 -2.132 2.611 1.00 0.00 H new ATOM 0 HB3 TYR A 25 5.091 -2.423 3.423 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.459 -3.328 3.711 1.00 0.00 H new ATOM 0 HD2 TYR A 25 5.496 -4.544 4.336 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.683 -5.562 4.368 1.00 0.00 H new ATOM 0 HE2 TYR A 25 4.722 -6.780 4.989 1.00 0.00 H new ATOM 0 HH TYR A 25 1.388 -7.765 4.618 1.00 0.00 H new ATOM 402 N PHE A 26 4.414 0.743 3.526 1.00 0.00 N ATOM 403 CA PHE A 26 5.286 1.891 3.306 1.00 0.00 C ATOM 404 C PHE A 26 5.768 2.470 4.633 1.00 0.00 C ATOM 405 O PHE A 26 6.966 2.491 4.914 1.00 0.00 O ATOM 406 CB PHE A 26 4.554 2.968 2.503 1.00 0.00 C ATOM 407 CG PHE A 26 5.475 3.962 1.854 1.00 0.00 C ATOM 408 CD1 PHE A 26 6.584 3.536 1.141 1.00 0.00 C ATOM 409 CD2 PHE A 26 5.232 5.322 1.957 1.00 0.00 C ATOM 410 CE1 PHE A 26 7.433 4.447 0.543 1.00 0.00 C ATOM 411 CE2 PHE A 26 6.077 6.238 1.360 1.00 0.00 C ATOM 412 CZ PHE A 26 7.180 5.800 0.653 1.00 0.00 C ATOM 0 H PHE A 26 3.609 0.699 2.901 1.00 0.00 H new ATOM 0 HA PHE A 26 6.154 1.553 2.740 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.950 2.488 1.733 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.867 3.498 3.163 1.00 0.00 H new ATOM 0 HD1 PHE A 26 6.787 2.479 1.052 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.372 5.670 2.510 1.00 0.00 H new ATOM 0 HE1 PHE A 26 8.294 4.101 -0.010 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.875 7.295 1.446 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.843 6.514 0.187 1.00 0.00 H new ATOM 422 N ASP A 27 4.826 2.939 5.444 1.00 0.00 N ATOM 423 CA ASP A 27 5.153 3.518 6.741 1.00 0.00 C ATOM 424 C ASP A 27 5.984 2.548 7.576 1.00 0.00 C ATOM 425 O ASP A 27 7.117 2.850 7.952 1.00 0.00 O ATOM 426 CB ASP A 27 3.875 3.892 7.494 1.00 0.00 C ATOM 427 CG ASP A 27 4.161 4.592 8.808 1.00 0.00 C ATOM 428 OD1 ASP A 27 4.732 5.702 8.776 1.00 0.00 O ATOM 429 OD2 ASP A 27 3.815 4.030 9.868 1.00 0.00 O ATOM 0 H ASP A 27 3.830 2.929 5.226 1.00 0.00 H new ATOM 0 HA ASP A 27 5.742 4.419 6.570 1.00 0.00 H new ATOM 0 HB2 ASP A 27 3.263 4.540 6.866 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.292 2.991 7.685 1.00 0.00 H new ATOM 434 N ILE A 28 5.413 1.382 7.861 1.00 0.00 N ATOM 435 CA ILE A 28 6.101 0.368 8.651 1.00 0.00 C ATOM 436 C ILE A 28 7.528 0.160 8.155 1.00 0.00 C ATOM 437 O ILE A 28 8.400 -0.273 8.907 1.00 0.00 O ATOM 438 CB ILE A 28 5.354 -0.978 8.611 1.00 0.00 C ATOM 439 CG1 ILE A 28 3.930 -0.812 9.145 1.00 0.00 C ATOM 440 CG2 ILE A 28 6.109 -2.026 9.415 1.00 0.00 C ATOM 441 CD1 ILE A 28 2.968 -1.865 8.639 1.00 0.00 C ATOM 0 H ILE A 28 4.476 1.116 7.557 1.00 0.00 H new ATOM 0 HA ILE A 28 6.125 0.730 9.679 1.00 0.00 H new ATOM 0 HB ILE A 28 5.296 -1.315 7.576 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.953 -0.846 10.234 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.558 0.173 8.864 1.00 0.00 H new ATOM 0 HG21 ILE A 28 5.569 -2.972 9.378 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.105 -2.160 8.993 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.195 -1.698 10.451 1.00 0.00 H new ATOM 0 HD11 ILE A 28 1.978 -1.685 9.058 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.916 -1.817 7.551 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.317 -2.852 8.942 1.00 0.00 H new ATOM 453 N ASN A 29 7.759 0.474 6.884 1.00 0.00 N ATOM 454 CA ASN A 29 9.081 0.323 6.288 1.00 0.00 C ATOM 455 C ASN A 29 9.142 0.998 4.921 1.00 0.00 C ATOM 456 O ASN A 29 8.363 0.678 4.024 1.00 0.00 O ATOM 457 CB ASN A 29 9.436 -1.159 6.153 1.00 0.00 C ATOM 458 CG ASN A 29 10.891 -1.374 5.784 1.00 0.00 C ATOM 459 OD1 ASN A 29 11.743 -0.529 6.056 1.00 0.00 O ATOM 460 ND2 ASN A 29 11.182 -2.510 5.159 1.00 0.00 N ATOM 0 H ASN A 29 7.048 0.834 6.248 1.00 0.00 H new ATOM 0 HA ASN A 29 9.805 0.805 6.945 1.00 0.00 H new ATOM 0 HB2 ASN A 29 9.224 -1.668 7.093 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.800 -1.614 5.394 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.144 -2.709 4.885 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.443 -3.183 4.953 1.00 0.00 H new ATOM 467 N ASN A 30 10.073 1.935 4.771 1.00 0.00 N ATOM 468 CA ASN A 30 10.236 2.656 3.514 1.00 0.00 C ATOM 469 C ASN A 30 9.930 1.751 2.324 1.00 0.00 C ATOM 470 O ASN A 30 8.912 1.916 1.652 1.00 0.00 O ATOM 471 CB ASN A 30 11.659 3.205 3.398 1.00 0.00 C ATOM 472 CG ASN A 30 11.876 4.435 4.258 1.00 0.00 C ATOM 473 OD1 ASN A 30 11.876 5.562 3.761 1.00 0.00 O ATOM 474 ND2 ASN A 30 12.063 4.223 5.556 1.00 0.00 N ATOM 0 H ASN A 30 10.726 2.212 5.504 1.00 0.00 H new ATOM 0 HA ASN A 30 9.531 3.487 3.507 1.00 0.00 H new ATOM 0 HB2 ASN A 30 12.369 2.431 3.690 1.00 0.00 H new ATOM 0 HB3 ASN A 30 11.867 3.452 2.357 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.215 5.012 6.185 1.00 0.00 H new ATOM 0 HD22 ASN A 30 12.055 3.272 5.924 1.00 0.00 H new ATOM 481 N SER A 31 10.817 0.795 2.071 1.00 0.00 N ATOM 482 CA SER A 31 10.644 -0.135 0.960 1.00 0.00 C ATOM 483 C SER A 31 10.482 -1.564 1.468 1.00 0.00 C ATOM 484 O SER A 31 11.122 -1.983 2.433 1.00 0.00 O ATOM 485 CB SER A 31 11.838 -0.052 0.007 1.00 0.00 C ATOM 486 OG SER A 31 11.596 -0.789 -1.179 1.00 0.00 O ATOM 0 H SER A 31 11.663 0.643 2.620 1.00 0.00 H new ATOM 0 HA SER A 31 9.739 0.145 0.421 1.00 0.00 H new ATOM 0 HB2 SER A 31 12.036 0.990 -0.243 1.00 0.00 H new ATOM 0 HB3 SER A 31 12.730 -0.436 0.502 1.00 0.00 H new ATOM 0 HG SER A 31 12.373 -0.719 -1.772 1.00 0.00 H new ATOM 492 N PRO A 32 9.604 -2.331 0.805 1.00 0.00 N ATOM 493 CA PRO A 32 9.337 -3.725 1.170 1.00 0.00 C ATOM 494 C PRO A 32 10.517 -4.641 0.865 1.00 0.00 C ATOM 495 O PRO A 32 11.408 -4.286 0.093 1.00 0.00 O ATOM 496 CB PRO A 32 8.134 -4.096 0.299 1.00 0.00 C ATOM 497 CG PRO A 32 8.218 -3.180 -0.873 1.00 0.00 C ATOM 498 CD PRO A 32 8.806 -1.897 -0.354 1.00 0.00 C ATOM 0 HA PRO A 32 9.158 -3.838 2.239 1.00 0.00 H new ATOM 0 HB2 PRO A 32 8.177 -5.140 -0.011 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.197 -3.962 0.840 1.00 0.00 H new ATOM 0 HG2 PRO A 32 8.843 -3.606 -1.658 1.00 0.00 H new ATOM 0 HG3 PRO A 32 7.233 -3.010 -1.307 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.424 -1.405 -1.106 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.031 -1.188 -0.065 1.00 0.00 H new ATOM 506 N SER A 33 10.518 -5.822 1.476 1.00 0.00 N ATOM 507 CA SER A 33 11.591 -6.787 1.272 1.00 0.00 C ATOM 508 C SER A 33 11.081 -8.017 0.528 1.00 0.00 C ATOM 509 O SER A 33 9.894 -8.339 0.580 1.00 0.00 O ATOM 510 CB SER A 33 12.193 -7.204 2.615 1.00 0.00 C ATOM 511 OG SER A 33 11.182 -7.592 3.529 1.00 0.00 O ATOM 0 H SER A 33 9.787 -6.133 2.116 1.00 0.00 H new ATOM 0 HA SER A 33 12.363 -6.311 0.667 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.888 -8.030 2.465 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.767 -6.377 3.032 1.00 0.00 H new ATOM 0 HG SER A 33 10.603 -6.825 3.722 1.00 0.00 H new ATOM 517 N GLU A 34 11.987 -8.701 -0.165 1.00 0.00 N ATOM 518 CA GLU A 34 11.629 -9.895 -0.921 1.00 0.00 C ATOM 519 C GLU A 34 10.528 -10.678 -0.212 1.00 0.00 C ATOM 520 O GLU A 34 9.684 -11.302 -0.855 1.00 0.00 O ATOM 521 CB GLU A 34 12.856 -10.787 -1.120 1.00 0.00 C ATOM 522 CG GLU A 34 13.661 -10.446 -2.363 1.00 0.00 C ATOM 523 CD GLU A 34 13.062 -11.037 -3.625 1.00 0.00 C ATOM 524 OE1 GLU A 34 11.868 -10.785 -3.889 1.00 0.00 O ATOM 525 OE2 GLU A 34 13.787 -11.752 -4.348 1.00 0.00 O ATOM 0 H GLU A 34 12.974 -8.448 -0.218 1.00 0.00 H new ATOM 0 HA GLU A 34 11.257 -9.578 -1.895 1.00 0.00 H new ATOM 0 HB2 GLU A 34 13.501 -10.704 -0.245 1.00 0.00 H new ATOM 0 HB3 GLU A 34 12.533 -11.826 -1.180 1.00 0.00 H new ATOM 0 HG2 GLU A 34 13.721 -9.363 -2.467 1.00 0.00 H new ATOM 0 HG3 GLU A 34 14.681 -10.812 -2.243 1.00 0.00 H new ATOM 532 N GLU A 35 10.543 -10.639 1.117 1.00 0.00 N ATOM 533 CA GLU A 35 9.547 -11.345 1.913 1.00 0.00 C ATOM 534 C GLU A 35 8.187 -10.659 1.817 1.00 0.00 C ATOM 535 O GLU A 35 7.170 -11.307 1.572 1.00 0.00 O ATOM 536 CB GLU A 35 9.990 -11.421 3.376 1.00 0.00 C ATOM 537 CG GLU A 35 11.108 -12.419 3.622 1.00 0.00 C ATOM 538 CD GLU A 35 10.634 -13.857 3.545 1.00 0.00 C ATOM 539 OE1 GLU A 35 10.049 -14.344 4.535 1.00 0.00 O ATOM 540 OE2 GLU A 35 10.847 -14.496 2.493 1.00 0.00 O ATOM 0 H GLU A 35 11.234 -10.126 1.664 1.00 0.00 H new ATOM 0 HA GLU A 35 9.454 -12.356 1.516 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.319 -10.433 3.699 1.00 0.00 H new ATOM 0 HB3 GLU A 35 9.132 -11.689 3.993 1.00 0.00 H new ATOM 0 HG2 GLU A 35 11.899 -12.261 2.888 1.00 0.00 H new ATOM 0 HG3 GLU A 35 11.544 -12.236 4.604 1.00 0.00 H new ATOM 547 N GLN A 36 8.179 -9.344 2.011 1.00 0.00 N ATOM 548 CA GLN A 36 6.945 -8.571 1.948 1.00 0.00 C ATOM 549 C GLN A 36 6.433 -8.479 0.514 1.00 0.00 C ATOM 550 O GLN A 36 5.242 -8.658 0.258 1.00 0.00 O ATOM 551 CB GLN A 36 7.169 -7.167 2.512 1.00 0.00 C ATOM 552 CG GLN A 36 7.632 -7.160 3.960 1.00 0.00 C ATOM 553 CD GLN A 36 8.276 -5.847 4.361 1.00 0.00 C ATOM 554 OE1 GLN A 36 9.320 -5.467 3.830 1.00 0.00 O ATOM 555 NE2 GLN A 36 7.655 -5.146 5.302 1.00 0.00 N ATOM 0 H GLN A 36 9.013 -8.792 2.213 1.00 0.00 H new ATOM 0 HA GLN A 36 6.194 -9.082 2.551 1.00 0.00 H new ATOM 0 HB2 GLN A 36 7.910 -6.652 1.900 1.00 0.00 H new ATOM 0 HB3 GLN A 36 6.241 -6.600 2.433 1.00 0.00 H new ATOM 0 HG2 GLN A 36 6.780 -7.356 4.611 1.00 0.00 H new ATOM 0 HG3 GLN A 36 8.344 -7.971 4.114 1.00 0.00 H new ATOM 0 HE21 GLN A 36 6.792 -5.499 5.715 1.00 0.00 H new ATOM 0 HE22 GLN A 36 8.041 -4.254 5.612 1.00 0.00 H new ATOM 564 N ILE A 37 7.339 -8.200 -0.416 1.00 0.00 N ATOM 565 CA ILE A 37 6.979 -8.086 -1.824 1.00 0.00 C ATOM 566 C ILE A 37 6.265 -9.342 -2.312 1.00 0.00 C ATOM 567 O ILE A 37 5.517 -9.305 -3.290 1.00 0.00 O ATOM 568 CB ILE A 37 8.218 -7.839 -2.704 1.00 0.00 C ATOM 569 CG1 ILE A 37 9.067 -6.708 -2.121 1.00 0.00 C ATOM 570 CG2 ILE A 37 7.798 -7.513 -4.130 1.00 0.00 C ATOM 571 CD1 ILE A 37 10.209 -6.285 -3.019 1.00 0.00 C ATOM 0 H ILE A 37 8.329 -8.049 -0.220 1.00 0.00 H new ATOM 0 HA ILE A 37 6.307 -7.232 -1.910 1.00 0.00 H new ATOM 0 HB ILE A 37 8.820 -8.747 -2.722 1.00 0.00 H new ATOM 0 HG12 ILE A 37 8.428 -5.846 -1.930 1.00 0.00 H new ATOM 0 HG13 ILE A 37 9.470 -7.026 -1.159 1.00 0.00 H new ATOM 0 HG21 ILE A 37 8.685 -7.341 -4.740 1.00 0.00 H new ATOM 0 HG22 ILE A 37 7.230 -8.347 -4.542 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.178 -6.617 -4.131 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.768 -5.480 -2.542 1.00 0.00 H new ATOM 0 HD12 ILE A 37 10.871 -7.134 -3.190 1.00 0.00 H new ATOM 0 HD13 ILE A 37 9.812 -5.936 -3.972 1.00 0.00 H new ATOM 583 N LYS A 38 6.498 -10.454 -1.623 1.00 0.00 N ATOM 584 CA LYS A 38 5.875 -11.722 -1.983 1.00 0.00 C ATOM 585 C LYS A 38 4.542 -11.898 -1.262 1.00 0.00 C ATOM 586 O LYS A 38 3.530 -12.224 -1.881 1.00 0.00 O ATOM 587 CB LYS A 38 6.808 -12.887 -1.643 1.00 0.00 C ATOM 588 CG LYS A 38 6.612 -14.103 -2.531 1.00 0.00 C ATOM 589 CD LYS A 38 7.273 -13.916 -3.886 1.00 0.00 C ATOM 590 CE LYS A 38 7.141 -15.163 -4.748 1.00 0.00 C ATOM 591 NZ LYS A 38 7.130 -14.835 -6.200 1.00 0.00 N ATOM 0 H LYS A 38 7.114 -10.503 -0.812 1.00 0.00 H new ATOM 0 HA LYS A 38 5.689 -11.714 -3.057 1.00 0.00 H new ATOM 0 HB2 LYS A 38 7.841 -12.550 -1.726 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.650 -13.177 -0.604 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.028 -14.983 -2.041 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.546 -14.287 -2.667 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.820 -13.068 -4.399 1.00 0.00 H new ATOM 0 HD3 LYS A 38 8.328 -13.678 -3.748 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.968 -15.841 -4.535 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.222 -15.689 -4.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.039 -15.711 -6.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.326 -14.209 -6.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 8.017 -14.356 -6.454 1.00 0.00 H new ATOM 605 N GLU A 39 4.550 -11.679 0.049 1.00 0.00 N ATOM 606 CA GLU A 39 3.341 -11.813 0.853 1.00 0.00 C ATOM 607 C GLU A 39 2.226 -10.923 0.310 1.00 0.00 C ATOM 608 O GLU A 39 1.061 -11.319 0.280 1.00 0.00 O ATOM 609 CB GLU A 39 3.629 -11.454 2.312 1.00 0.00 C ATOM 610 CG GLU A 39 3.445 -9.979 2.625 1.00 0.00 C ATOM 611 CD GLU A 39 3.570 -9.676 4.105 1.00 0.00 C ATOM 612 OE1 GLU A 39 2.614 -9.972 4.854 1.00 0.00 O ATOM 613 OE2 GLU A 39 4.622 -9.143 4.516 1.00 0.00 O ATOM 0 H GLU A 39 5.380 -11.408 0.577 1.00 0.00 H new ATOM 0 HA GLU A 39 3.013 -12.851 0.800 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.973 -12.038 2.957 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.652 -11.743 2.553 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.187 -9.400 2.076 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.465 -9.657 2.274 1.00 0.00 H new ATOM 620 N MET A 40 2.592 -9.719 -0.116 1.00 0.00 N ATOM 621 CA MET A 40 1.623 -8.774 -0.659 1.00 0.00 C ATOM 622 C MET A 40 1.141 -9.219 -2.036 1.00 0.00 C ATOM 623 O MET A 40 -0.058 -9.233 -2.309 1.00 0.00 O ATOM 624 CB MET A 40 2.238 -7.375 -0.748 1.00 0.00 C ATOM 625 CG MET A 40 2.318 -6.660 0.591 1.00 0.00 C ATOM 626 SD MET A 40 3.105 -5.043 0.468 1.00 0.00 S ATOM 627 CE MET A 40 4.835 -5.507 0.464 1.00 0.00 C ATOM 0 H MET A 40 3.552 -9.375 -0.096 1.00 0.00 H new ATOM 0 HA MET A 40 0.766 -8.744 0.014 1.00 0.00 H new ATOM 0 HB2 MET A 40 3.240 -7.454 -1.169 1.00 0.00 H new ATOM 0 HB3 MET A 40 1.649 -6.771 -1.438 1.00 0.00 H new ATOM 0 HG2 MET A 40 1.313 -6.541 0.996 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.874 -7.278 1.296 1.00 0.00 H new ATOM 0 HE1 MET A 40 5.382 -4.876 1.165 1.00 0.00 H new ATOM 0 HE2 MET A 40 4.932 -6.551 0.763 1.00 0.00 H new ATOM 0 HE3 MET A 40 5.244 -5.377 -0.538 1.00 0.00 H new ATOM 637 N ALA A 41 2.084 -9.581 -2.899 1.00 0.00 N ATOM 638 CA ALA A 41 1.755 -10.028 -4.247 1.00 0.00 C ATOM 639 C ALA A 41 0.629 -11.056 -4.225 1.00 0.00 C ATOM 640 O ALA A 41 -0.174 -11.132 -5.155 1.00 0.00 O ATOM 641 CB ALA A 41 2.987 -10.606 -4.927 1.00 0.00 C ATOM 0 H ALA A 41 3.082 -9.574 -2.689 1.00 0.00 H new ATOM 0 HA ALA A 41 1.412 -9.164 -4.816 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.726 -10.936 -5.933 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.763 -9.842 -4.985 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.356 -11.455 -4.351 1.00 0.00 H new ATOM 647 N ASP A 42 0.576 -11.845 -3.157 1.00 0.00 N ATOM 648 CA ASP A 42 -0.452 -12.869 -3.014 1.00 0.00 C ATOM 649 C ASP A 42 -1.688 -12.304 -2.321 1.00 0.00 C ATOM 650 O ASP A 42 -2.820 -12.590 -2.714 1.00 0.00 O ATOM 651 CB ASP A 42 0.091 -14.061 -2.224 1.00 0.00 C ATOM 652 CG ASP A 42 -0.674 -15.339 -2.505 1.00 0.00 C ATOM 653 OD1 ASP A 42 -0.487 -15.914 -3.598 1.00 0.00 O ATOM 654 OD2 ASP A 42 -1.461 -15.764 -1.633 1.00 0.00 O ATOM 0 H ASP A 42 1.233 -11.795 -2.378 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.737 -13.204 -4.011 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.142 -14.208 -2.471 1.00 0.00 H new ATOM 0 HB3 ASP A 42 0.043 -13.839 -1.158 1.00 0.00 H new ATOM 659 N LYS A 43 -1.465 -11.502 -1.286 1.00 0.00 N ATOM 660 CA LYS A 43 -2.560 -10.896 -0.536 1.00 0.00 C ATOM 661 C LYS A 43 -3.458 -10.073 -1.455 1.00 0.00 C ATOM 662 O LYS A 43 -4.683 -10.145 -1.366 1.00 0.00 O ATOM 663 CB LYS A 43 -2.009 -10.010 0.584 1.00 0.00 C ATOM 664 CG LYS A 43 -1.567 -10.787 1.812 1.00 0.00 C ATOM 665 CD LYS A 43 -1.125 -9.858 2.930 1.00 0.00 C ATOM 666 CE LYS A 43 -0.423 -10.621 4.043 1.00 0.00 C ATOM 667 NZ LYS A 43 -1.393 -11.302 4.945 1.00 0.00 N ATOM 0 H LYS A 43 -0.535 -11.256 -0.947 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.155 -11.697 -0.098 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.163 -9.439 0.201 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.773 -9.290 0.876 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.387 -11.414 2.162 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.747 -11.454 1.546 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.454 -9.098 2.529 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.992 -9.336 3.335 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.250 -11.360 3.608 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.192 -9.933 4.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -0.876 -11.811 5.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -2.019 -10.594 5.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -1.963 -11.977 4.396 1.00 0.00 H new ATOM 681 N SER A 44 -2.840 -9.294 -2.337 1.00 0.00 N ATOM 682 CA SER A 44 -3.584 -8.457 -3.270 1.00 0.00 C ATOM 683 C SER A 44 -3.753 -9.158 -4.614 1.00 0.00 C ATOM 684 O SER A 44 -4.840 -9.165 -5.191 1.00 0.00 O ATOM 685 CB SER A 44 -2.870 -7.118 -3.467 1.00 0.00 C ATOM 686 OG SER A 44 -1.792 -7.244 -4.379 1.00 0.00 O ATOM 0 H SER A 44 -1.826 -9.225 -2.425 1.00 0.00 H new ATOM 0 HA SER A 44 -4.573 -8.276 -2.848 1.00 0.00 H new ATOM 0 HB2 SER A 44 -3.578 -6.376 -3.836 1.00 0.00 H new ATOM 0 HB3 SER A 44 -2.499 -6.756 -2.508 1.00 0.00 H new ATOM 0 HG SER A 44 -1.099 -7.816 -3.989 1.00 0.00 H new ATOM 692 N GLY A 45 -2.669 -9.749 -5.107 1.00 0.00 N ATOM 693 CA GLY A 45 -2.717 -10.446 -6.379 1.00 0.00 C ATOM 694 C GLY A 45 -1.811 -9.818 -7.419 1.00 0.00 C ATOM 695 O GLY A 45 -1.681 -10.331 -8.531 1.00 0.00 O ATOM 0 H GLY A 45 -1.758 -9.758 -4.648 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.428 -11.486 -6.231 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.742 -10.450 -6.749 1.00 0.00 H new ATOM 699 N LEU A 46 -1.183 -8.704 -7.059 1.00 0.00 N ATOM 700 CA LEU A 46 -0.284 -8.003 -7.970 1.00 0.00 C ATOM 701 C LEU A 46 1.089 -8.666 -7.997 1.00 0.00 C ATOM 702 O LEU A 46 1.536 -9.265 -7.018 1.00 0.00 O ATOM 703 CB LEU A 46 -0.147 -6.537 -7.555 1.00 0.00 C ATOM 704 CG LEU A 46 -1.416 -5.690 -7.656 1.00 0.00 C ATOM 705 CD1 LEU A 46 -1.387 -4.562 -6.636 1.00 0.00 C ATOM 706 CD2 LEU A 46 -1.577 -5.135 -9.063 1.00 0.00 C ATOM 0 H LEU A 46 -1.280 -8.267 -6.143 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.711 -8.052 -8.972 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.207 -6.503 -6.525 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.624 -6.076 -8.172 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.273 -6.327 -7.439 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.298 -3.970 -6.723 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.321 -4.981 -5.632 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.522 -3.926 -6.822 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.485 -4.535 -9.116 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.716 -4.513 -9.309 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.645 -5.959 -9.774 1.00 0.00 H new ATOM 718 N PRO A 47 1.777 -8.556 -9.143 1.00 0.00 N ATOM 719 CA PRO A 47 3.111 -9.136 -9.324 1.00 0.00 C ATOM 720 C PRO A 47 4.174 -8.414 -8.503 1.00 0.00 C ATOM 721 O PRO A 47 3.878 -7.444 -7.806 1.00 0.00 O ATOM 722 CB PRO A 47 3.377 -8.954 -10.821 1.00 0.00 C ATOM 723 CG PRO A 47 2.533 -7.792 -11.216 1.00 0.00 C ATOM 724 CD PRO A 47 1.306 -7.857 -10.350 1.00 0.00 C ATOM 0 HA PRO A 47 3.152 -10.174 -8.992 1.00 0.00 H new ATOM 0 HB2 PRO A 47 4.432 -8.761 -11.015 1.00 0.00 H new ATOM 0 HB3 PRO A 47 3.108 -9.848 -11.383 1.00 0.00 H new ATOM 0 HG2 PRO A 47 3.067 -6.853 -11.066 1.00 0.00 H new ATOM 0 HG3 PRO A 47 2.268 -7.843 -12.272 1.00 0.00 H new ATOM 0 HD2 PRO A 47 0.926 -6.862 -10.116 1.00 0.00 H new ATOM 0 HD3 PRO A 47 0.497 -8.400 -10.839 1.00 0.00 H new ATOM 732 N GLN A 48 5.410 -8.894 -8.591 1.00 0.00 N ATOM 733 CA GLN A 48 6.516 -8.293 -7.855 1.00 0.00 C ATOM 734 C GLN A 48 7.054 -7.067 -8.585 1.00 0.00 C ATOM 735 O GLN A 48 7.626 -6.166 -7.971 1.00 0.00 O ATOM 736 CB GLN A 48 7.638 -9.314 -7.654 1.00 0.00 C ATOM 737 CG GLN A 48 7.388 -10.272 -6.500 1.00 0.00 C ATOM 738 CD GLN A 48 8.601 -11.121 -6.175 1.00 0.00 C ATOM 739 OE1 GLN A 48 9.371 -11.492 -7.062 1.00 0.00 O ATOM 740 NE2 GLN A 48 8.779 -11.435 -4.896 1.00 0.00 N ATOM 0 H GLN A 48 5.671 -9.697 -9.164 1.00 0.00 H new ATOM 0 HA GLN A 48 6.142 -7.978 -6.881 1.00 0.00 H new ATOM 0 HB2 GLN A 48 7.764 -9.889 -8.572 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.574 -8.783 -7.479 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.100 -9.703 -5.616 1.00 0.00 H new ATOM 0 HG3 GLN A 48 6.549 -10.923 -6.748 1.00 0.00 H new ATOM 0 HE21 GLN A 48 8.117 -11.107 -4.193 1.00 0.00 H new ATOM 0 HE22 GLN A 48 9.578 -12.004 -4.617 1.00 0.00 H new ATOM 749 N LYS A 49 6.867 -7.039 -9.900 1.00 0.00 N ATOM 750 CA LYS A 49 7.332 -5.923 -10.716 1.00 0.00 C ATOM 751 C LYS A 49 6.448 -4.697 -10.516 1.00 0.00 C ATOM 752 O LYS A 49 6.923 -3.562 -10.560 1.00 0.00 O ATOM 753 CB LYS A 49 7.348 -6.318 -12.195 1.00 0.00 C ATOM 754 CG LYS A 49 5.982 -6.702 -12.736 1.00 0.00 C ATOM 755 CD LYS A 49 6.096 -7.458 -14.050 1.00 0.00 C ATOM 756 CE LYS A 49 6.589 -8.880 -13.834 1.00 0.00 C ATOM 757 NZ LYS A 49 7.316 -9.402 -15.024 1.00 0.00 N ATOM 0 H LYS A 49 6.396 -7.777 -10.424 1.00 0.00 H new ATOM 0 HA LYS A 49 8.345 -5.673 -10.402 1.00 0.00 H new ATOM 0 HB2 LYS A 49 7.741 -5.487 -12.780 1.00 0.00 H new ATOM 0 HB3 LYS A 49 8.032 -7.155 -12.332 1.00 0.00 H new ATOM 0 HG2 LYS A 49 5.460 -7.319 -12.004 1.00 0.00 H new ATOM 0 HG3 LYS A 49 5.382 -5.804 -12.882 1.00 0.00 H new ATOM 0 HD2 LYS A 49 5.125 -7.480 -14.544 1.00 0.00 H new ATOM 0 HD3 LYS A 49 6.780 -6.932 -14.716 1.00 0.00 H new ATOM 0 HE2 LYS A 49 7.247 -8.908 -12.965 1.00 0.00 H new ATOM 0 HE3 LYS A 49 5.741 -9.529 -13.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 7.636 -10.374 -14.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 6.681 -9.399 -15.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 8.140 -8.798 -15.220 1.00 0.00 H new ATOM 771 N VAL A 50 5.158 -4.933 -10.293 1.00 0.00 N ATOM 772 CA VAL A 50 4.208 -3.847 -10.083 1.00 0.00 C ATOM 773 C VAL A 50 4.362 -3.244 -8.691 1.00 0.00 C ATOM 774 O VAL A 50 4.378 -2.023 -8.532 1.00 0.00 O ATOM 775 CB VAL A 50 2.756 -4.329 -10.264 1.00 0.00 C ATOM 776 CG1 VAL A 50 1.783 -3.341 -9.640 1.00 0.00 C ATOM 777 CG2 VAL A 50 2.445 -4.538 -11.738 1.00 0.00 C ATOM 0 H VAL A 50 4.748 -5.866 -10.253 1.00 0.00 H new ATOM 0 HA VAL A 50 4.426 -3.086 -10.832 1.00 0.00 H new ATOM 0 HB VAL A 50 2.642 -5.285 -9.753 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.763 -3.699 -9.778 1.00 0.00 H new ATOM 0 HG12 VAL A 50 1.993 -3.247 -8.575 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.894 -2.368 -10.119 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.415 -4.878 -11.848 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.576 -3.598 -12.274 1.00 0.00 H new ATOM 0 HG23 VAL A 50 3.121 -5.288 -12.150 1.00 0.00 H new ATOM 787 N ILE A 51 4.474 -4.107 -7.687 1.00 0.00 N ATOM 788 CA ILE A 51 4.628 -3.659 -6.309 1.00 0.00 C ATOM 789 C ILE A 51 5.945 -2.914 -6.117 1.00 0.00 C ATOM 790 O ILE A 51 5.963 -1.770 -5.663 1.00 0.00 O ATOM 791 CB ILE A 51 4.572 -4.841 -5.323 1.00 0.00 C ATOM 792 CG1 ILE A 51 3.212 -5.538 -5.406 1.00 0.00 C ATOM 793 CG2 ILE A 51 4.842 -4.361 -3.905 1.00 0.00 C ATOM 794 CD1 ILE A 51 3.171 -6.869 -4.688 1.00 0.00 C ATOM 0 H ILE A 51 4.461 -5.120 -7.802 1.00 0.00 H new ATOM 0 HA ILE A 51 3.798 -2.984 -6.102 1.00 0.00 H new ATOM 0 HB ILE A 51 5.345 -5.560 -5.595 1.00 0.00 H new ATOM 0 HG12 ILE A 51 2.450 -4.883 -4.983 1.00 0.00 H new ATOM 0 HG13 ILE A 51 2.955 -5.691 -6.454 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.799 -5.208 -3.220 1.00 0.00 H new ATOM 0 HG22 ILE A 51 5.831 -3.905 -3.857 1.00 0.00 H new ATOM 0 HG23 ILE A 51 4.090 -3.625 -3.620 1.00 0.00 H new ATOM 0 HD11 ILE A 51 2.178 -7.306 -4.788 1.00 0.00 H new ATOM 0 HD12 ILE A 51 3.909 -7.541 -5.126 1.00 0.00 H new ATOM 0 HD13 ILE A 51 3.397 -6.720 -3.632 1.00 0.00 H new ATOM 806 N LYS A 52 7.046 -3.569 -6.469 1.00 0.00 N ATOM 807 CA LYS A 52 8.368 -2.969 -6.339 1.00 0.00 C ATOM 808 C LYS A 52 8.409 -1.593 -6.997 1.00 0.00 C ATOM 809 O LYS A 52 8.798 -0.606 -6.371 1.00 0.00 O ATOM 810 CB LYS A 52 9.427 -3.878 -6.967 1.00 0.00 C ATOM 811 CG LYS A 52 9.951 -4.945 -6.022 1.00 0.00 C ATOM 812 CD LYS A 52 11.070 -5.753 -6.659 1.00 0.00 C ATOM 813 CE LYS A 52 11.126 -7.166 -6.098 1.00 0.00 C ATOM 814 NZ LYS A 52 11.861 -8.093 -7.002 1.00 0.00 N ATOM 0 H LYS A 52 7.049 -4.516 -6.847 1.00 0.00 H new ATOM 0 HA LYS A 52 8.583 -2.851 -5.277 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.003 -4.361 -7.848 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.262 -3.266 -7.310 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.315 -4.476 -5.108 1.00 0.00 H new ATOM 0 HG3 LYS A 52 9.137 -5.611 -5.736 1.00 0.00 H new ATOM 0 HD2 LYS A 52 10.922 -5.794 -7.738 1.00 0.00 H new ATOM 0 HD3 LYS A 52 12.024 -5.254 -6.487 1.00 0.00 H new ATOM 0 HE2 LYS A 52 11.611 -7.150 -5.122 1.00 0.00 H new ATOM 0 HE3 LYS A 52 10.112 -7.536 -5.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 11.877 -9.045 -6.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 11.384 -8.128 -7.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 12.836 -7.754 -7.129 1.00 0.00 H new ATOM 828 N HIS A 53 8.003 -1.535 -8.261 1.00 0.00 N ATOM 829 CA HIS A 53 7.991 -0.279 -9.003 1.00 0.00 C ATOM 830 C HIS A 53 7.161 0.774 -8.275 1.00 0.00 C ATOM 831 O HIS A 53 7.623 1.891 -8.043 1.00 0.00 O ATOM 832 CB HIS A 53 7.436 -0.499 -10.410 1.00 0.00 C ATOM 833 CG HIS A 53 8.485 -0.851 -11.419 1.00 0.00 C ATOM 834 ND1 HIS A 53 8.326 -1.855 -12.351 1.00 0.00 N ATOM 835 CD2 HIS A 53 9.713 -0.326 -11.641 1.00 0.00 C ATOM 836 CE1 HIS A 53 9.411 -1.933 -13.101 1.00 0.00 C ATOM 837 NE2 HIS A 53 10.268 -1.015 -12.691 1.00 0.00 N ATOM 0 H HIS A 53 7.678 -2.342 -8.793 1.00 0.00 H new ATOM 0 HA HIS A 53 9.017 0.080 -9.077 1.00 0.00 H new ATOM 0 HB2 HIS A 53 6.693 -1.295 -10.378 1.00 0.00 H new ATOM 0 HB3 HIS A 53 6.921 0.405 -10.734 1.00 0.00 H new ATOM 0 HD1 HIS A 53 7.500 -2.445 -12.446 1.00 0.00 H new ATOM 0 HD2 HIS A 53 10.171 0.485 -11.094 1.00 0.00 H new ATOM 0 HE1 HIS A 53 9.570 -2.629 -13.911 1.00 0.00 H new ATOM 846 N TRP A 54 5.935 0.410 -7.917 1.00 0.00 N ATOM 847 CA TRP A 54 5.040 1.324 -7.216 1.00 0.00 C ATOM 848 C TRP A 54 5.752 1.991 -6.045 1.00 0.00 C ATOM 849 O TRP A 54 5.757 3.216 -5.925 1.00 0.00 O ATOM 850 CB TRP A 54 3.802 0.577 -6.718 1.00 0.00 C ATOM 851 CG TRP A 54 2.912 1.415 -5.851 1.00 0.00 C ATOM 852 CD1 TRP A 54 1.849 2.170 -6.256 1.00 0.00 C ATOM 853 CD2 TRP A 54 3.009 1.583 -4.432 1.00 0.00 C ATOM 854 NE1 TRP A 54 1.279 2.798 -5.174 1.00 0.00 N ATOM 855 CE2 TRP A 54 1.972 2.453 -4.044 1.00 0.00 C ATOM 856 CE3 TRP A 54 3.869 1.081 -3.452 1.00 0.00 C ATOM 857 CZ2 TRP A 54 1.775 2.832 -2.719 1.00 0.00 C ATOM 858 CZ3 TRP A 54 3.673 1.458 -2.137 1.00 0.00 C ATOM 859 CH2 TRP A 54 2.633 2.325 -1.780 1.00 0.00 C ATOM 0 H TRP A 54 5.538 -0.511 -8.100 1.00 0.00 H new ATOM 0 HA TRP A 54 4.730 2.099 -7.917 1.00 0.00 H new ATOM 0 HB2 TRP A 54 3.231 0.221 -7.576 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.118 -0.303 -6.158 1.00 0.00 H new ATOM 0 HD1 TRP A 54 1.506 2.261 -7.276 1.00 0.00 H new ATOM 0 HE1 TRP A 54 0.471 3.420 -5.207 1.00 0.00 H new ATOM 0 HE3 TRP A 54 4.673 0.410 -3.717 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.974 3.502 -2.442 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.333 1.077 -1.372 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.505 2.599 -0.743 1.00 0.00 H new ATOM 870 N PHE A 55 6.353 1.178 -5.183 1.00 0.00 N ATOM 871 CA PHE A 55 7.068 1.690 -4.019 1.00 0.00 C ATOM 872 C PHE A 55 8.137 2.696 -4.437 1.00 0.00 C ATOM 873 O PHE A 55 8.387 3.678 -3.738 1.00 0.00 O ATOM 874 CB PHE A 55 7.711 0.539 -3.242 1.00 0.00 C ATOM 875 CG PHE A 55 6.820 -0.039 -2.180 1.00 0.00 C ATOM 876 CD1 PHE A 55 6.743 0.548 -0.927 1.00 0.00 C ATOM 877 CD2 PHE A 55 6.060 -1.169 -2.435 1.00 0.00 C ATOM 878 CE1 PHE A 55 5.923 0.019 0.052 1.00 0.00 C ATOM 879 CE2 PHE A 55 5.238 -1.702 -1.459 1.00 0.00 C ATOM 880 CZ PHE A 55 5.171 -1.108 -0.214 1.00 0.00 C ATOM 0 H PHE A 55 6.359 0.162 -5.268 1.00 0.00 H new ATOM 0 HA PHE A 55 6.349 2.197 -3.375 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.989 -0.250 -3.941 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.632 0.894 -2.779 1.00 0.00 H new ATOM 0 HD1 PHE A 55 7.330 1.429 -0.713 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.110 -1.639 -3.406 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.871 0.487 1.024 1.00 0.00 H new ATOM 0 HE2 PHE A 55 4.649 -2.582 -1.670 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.531 -1.524 0.550 1.00 0.00 H new ATOM 890 N ARG A 56 8.764 2.443 -5.581 1.00 0.00 N ATOM 891 CA ARG A 56 9.807 3.324 -6.092 1.00 0.00 C ATOM 892 C ARG A 56 9.212 4.637 -6.594 1.00 0.00 C ATOM 893 O ARG A 56 9.611 5.717 -6.161 1.00 0.00 O ATOM 894 CB ARG A 56 10.578 2.637 -7.220 1.00 0.00 C ATOM 895 CG ARG A 56 11.595 3.539 -7.900 1.00 0.00 C ATOM 896 CD ARG A 56 12.451 2.765 -8.892 1.00 0.00 C ATOM 897 NE ARG A 56 13.287 1.767 -8.230 1.00 0.00 N ATOM 898 CZ ARG A 56 14.131 0.971 -8.877 1.00 0.00 C ATOM 899 NH1 ARG A 56 14.251 1.057 -10.195 1.00 0.00 N ATOM 900 NH2 ARG A 56 14.858 0.088 -8.205 1.00 0.00 N ATOM 0 H ARG A 56 8.568 1.635 -6.172 1.00 0.00 H new ATOM 0 HA ARG A 56 10.493 3.545 -5.275 1.00 0.00 H new ATOM 0 HB2 ARG A 56 11.091 1.763 -6.818 1.00 0.00 H new ATOM 0 HB3 ARG A 56 9.870 2.276 -7.965 1.00 0.00 H new ATOM 0 HG2 ARG A 56 11.078 4.347 -8.417 1.00 0.00 H new ATOM 0 HG3 ARG A 56 12.235 4.000 -7.148 1.00 0.00 H new ATOM 0 HD2 ARG A 56 11.807 2.273 -9.620 1.00 0.00 H new ATOM 0 HD3 ARG A 56 13.084 3.460 -9.444 1.00 0.00 H new ATOM 0 HE ARG A 56 13.219 1.676 -7.216 1.00 0.00 H new ATOM 0 HH11 ARG A 56 13.694 1.736 -10.715 1.00 0.00 H new ATOM 0 HH12 ARG A 56 14.900 0.444 -10.689 1.00 0.00 H new ATOM 0 HH21 ARG A 56 14.769 0.020 -7.191 1.00 0.00 H new ATOM 0 HH22 ARG A 56 15.506 -0.523 -8.702 1.00 0.00 H new ATOM 914 N ASN A 57 8.254 4.534 -7.510 1.00 0.00 N ATOM 915 CA ASN A 57 7.605 5.713 -8.072 1.00 0.00 C ATOM 916 C ASN A 57 7.105 6.637 -6.967 1.00 0.00 C ATOM 917 O ASN A 57 7.318 7.849 -7.011 1.00 0.00 O ATOM 918 CB ASN A 57 6.439 5.298 -8.972 1.00 0.00 C ATOM 919 CG ASN A 57 5.529 6.462 -9.313 1.00 0.00 C ATOM 920 OD1 ASN A 57 5.684 7.101 -10.354 1.00 0.00 O ATOM 921 ND2 ASN A 57 4.573 6.743 -8.435 1.00 0.00 N ATOM 0 H ASN A 57 7.910 3.647 -7.878 1.00 0.00 H new ATOM 0 HA ASN A 57 8.341 6.253 -8.668 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.830 4.865 -9.892 1.00 0.00 H new ATOM 0 HB3 ASN A 57 5.859 4.520 -8.475 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.930 7.515 -8.611 1.00 0.00 H new ATOM 0 HD22 ASN A 57 4.481 6.186 -7.585 1.00 0.00 H new ATOM 928 N THR A 58 6.438 6.057 -5.973 1.00 0.00 N ATOM 929 CA THR A 58 5.907 6.828 -4.856 1.00 0.00 C ATOM 930 C THR A 58 7.029 7.343 -3.962 1.00 0.00 C ATOM 931 O THR A 58 7.079 8.530 -3.634 1.00 0.00 O ATOM 932 CB THR A 58 4.933 5.988 -4.007 1.00 0.00 C ATOM 933 OG1 THR A 58 3.915 5.426 -4.842 1.00 0.00 O ATOM 934 CG2 THR A 58 4.293 6.838 -2.920 1.00 0.00 C ATOM 0 H THR A 58 6.253 5.055 -5.919 1.00 0.00 H new ATOM 0 HA THR A 58 5.369 7.674 -5.282 1.00 0.00 H new ATOM 0 HB THR A 58 5.497 5.185 -3.533 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.278 4.656 -5.327 1.00 0.00 H new ATOM 0 HG21 THR A 58 3.609 6.224 -2.333 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.069 7.241 -2.269 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.741 7.659 -3.378 1.00 0.00 H new ATOM 942 N LEU A 59 7.927 6.446 -3.570 1.00 0.00 N ATOM 943 CA LEU A 59 9.049 6.811 -2.713 1.00 0.00 C ATOM 944 C LEU A 59 9.910 7.885 -3.371 1.00 0.00 C ATOM 945 O LEU A 59 9.998 9.011 -2.882 1.00 0.00 O ATOM 946 CB LEU A 59 9.900 5.579 -2.401 1.00 0.00 C ATOM 947 CG LEU A 59 11.121 5.814 -1.511 1.00 0.00 C ATOM 948 CD1 LEU A 59 10.722 5.796 -0.043 1.00 0.00 C ATOM 949 CD2 LEU A 59 12.192 4.769 -1.787 1.00 0.00 C ATOM 0 H LEU A 59 7.900 5.461 -3.832 1.00 0.00 H new ATOM 0 HA LEU A 59 8.648 7.213 -1.783 1.00 0.00 H new ATOM 0 HB2 LEU A 59 9.264 4.835 -1.922 1.00 0.00 H new ATOM 0 HB3 LEU A 59 10.240 5.149 -3.343 1.00 0.00 H new ATOM 0 HG LEU A 59 11.532 6.796 -1.743 1.00 0.00 H new ATOM 0 HD11 LEU A 59 11.603 5.965 0.576 1.00 0.00 H new ATOM 0 HD12 LEU A 59 9.991 6.582 0.145 1.00 0.00 H new ATOM 0 HD13 LEU A 59 10.286 4.828 0.204 1.00 0.00 H new ATOM 0 HD21 LEU A 59 13.053 4.952 -1.145 1.00 0.00 H new ATOM 0 HD22 LEU A 59 11.792 3.776 -1.583 1.00 0.00 H new ATOM 0 HD23 LEU A 59 12.499 4.830 -2.831 1.00 0.00 H new