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 25 TYR OH : rot 180:sc= -0.946 USER MOD Set 1.2: A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.216 USER MOD Single : A 18 GLN : amide:sc= -2.21 X(o=-2.2,f=-2.2!) USER MOD Single : A 24 GLN : amide:sc= -0.172 X(o=-0.17,f=0) USER MOD Single : A 29 ASN : amide:sc= -1.28 K(o=-1.3,f=-7.5!) USER MOD Single : A 30 ASN : amide:sc= -0.41 K(o=-0.41,f=-1.1) USER MOD Single : A 31 SER OG : rot 180:sc= -0.939 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -6.2! C(o=-6.2!,f=-7.9!) USER MOD Single : A 38 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.033) USER MOD Single : A 40 MET CE :methyl -144:sc= -5.01! (180deg=-7.56!) USER MOD Single : A 44 SER OG : rot -67:sc= 0.0888 USER MOD Single : A 48 GLN : amide:sc= -1.13 K(o=-1.1,f=-0.47) 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 HD1:sc= -0.192 X(o=-0.19,f=-0.014) USER MOD Single : A 57 ASN : amide:sc= -0.382 K(o=-0.38,f=-1.6) USER MOD Single : A 58 THR OG1 : rot 81:sc= 0.366 USER MOD ----------------------------------------------------------------- ATOM 207 N THR A 15 -6.250 -0.763 -7.541 1.00 0.00 N ATOM 208 CA THR A 15 -7.414 -0.193 -6.875 1.00 0.00 C ATOM 209 C THR A 15 -7.086 0.204 -5.440 1.00 0.00 C ATOM 210 O THR A 15 -6.031 -0.149 -4.913 1.00 0.00 O ATOM 211 CB THR A 15 -8.595 -1.181 -6.865 1.00 0.00 C ATOM 212 OG1 THR A 15 -9.763 -0.544 -6.334 1.00 0.00 O ATOM 213 CG2 THR A 15 -8.263 -2.414 -6.037 1.00 0.00 C ATOM 0 HA THR A 15 -7.698 0.695 -7.439 1.00 0.00 H new ATOM 0 HB THR A 15 -8.787 -1.493 -7.892 1.00 0.00 H new ATOM 0 HG1 THR A 15 -10.510 -1.179 -6.333 1.00 0.00 H new ATOM 0 HG21 THR A 15 -9.112 -3.097 -6.045 1.00 0.00 H new ATOM 0 HG22 THR A 15 -7.392 -2.913 -6.461 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.047 -2.116 -5.011 1.00 0.00 H new ATOM 221 N ASP A 16 -7.997 0.940 -4.812 1.00 0.00 N ATOM 222 CA ASP A 16 -7.806 1.384 -3.436 1.00 0.00 C ATOM 223 C ASP A 16 -7.652 0.192 -2.497 1.00 0.00 C ATOM 224 O ASP A 16 -6.962 0.275 -1.481 1.00 0.00 O ATOM 225 CB ASP A 16 -8.983 2.252 -2.990 1.00 0.00 C ATOM 226 CG ASP A 16 -9.232 3.417 -3.928 1.00 0.00 C ATOM 227 OD1 ASP A 16 -8.623 4.487 -3.720 1.00 0.00 O ATOM 228 OD2 ASP A 16 -10.035 3.258 -4.870 1.00 0.00 O ATOM 0 H ASP A 16 -8.875 1.242 -5.234 1.00 0.00 H new ATOM 0 HA ASP A 16 -6.892 1.976 -3.395 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.882 1.638 -2.932 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -8.791 2.632 -1.987 1.00 0.00 H new ATOM 233 N ASP A 17 -8.299 -0.915 -2.843 1.00 0.00 N ATOM 234 CA ASP A 17 -8.235 -2.125 -2.031 1.00 0.00 C ATOM 235 C ASP A 17 -6.864 -2.784 -2.147 1.00 0.00 C ATOM 236 O ASP A 17 -6.432 -3.500 -1.244 1.00 0.00 O ATOM 237 CB ASP A 17 -9.325 -3.109 -2.456 1.00 0.00 C ATOM 238 CG ASP A 17 -10.642 -2.855 -1.750 1.00 0.00 C ATOM 239 OD1 ASP A 17 -10.844 -3.414 -0.651 1.00 0.00 O ATOM 240 OD2 ASP A 17 -11.471 -2.097 -2.295 1.00 0.00 O ATOM 0 H ASP A 17 -8.874 -1.000 -3.681 1.00 0.00 H new ATOM 0 HA ASP A 17 -8.397 -1.844 -0.990 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.474 -3.038 -3.533 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.994 -4.126 -2.246 1.00 0.00 H new ATOM 245 N GLN A 18 -6.186 -2.537 -3.263 1.00 0.00 N ATOM 246 CA GLN A 18 -4.865 -3.108 -3.497 1.00 0.00 C ATOM 247 C GLN A 18 -3.769 -2.134 -3.079 1.00 0.00 C ATOM 248 O GLN A 18 -2.687 -2.544 -2.656 1.00 0.00 O ATOM 249 CB GLN A 18 -4.700 -3.479 -4.972 1.00 0.00 C ATOM 250 CG GLN A 18 -5.329 -4.813 -5.338 1.00 0.00 C ATOM 251 CD GLN A 18 -4.733 -5.413 -6.597 1.00 0.00 C ATOM 252 OE1 GLN A 18 -4.333 -6.577 -6.614 1.00 0.00 O ATOM 253 NE2 GLN A 18 -4.671 -4.619 -7.659 1.00 0.00 N ATOM 0 H GLN A 18 -6.530 -1.945 -4.019 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.774 -4.010 -2.891 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.145 -2.696 -5.587 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.638 -3.509 -5.214 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.199 -5.511 -4.511 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.402 -4.679 -5.477 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.015 -3.660 -7.600 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.280 -4.968 -8.534 1.00 0.00 H new ATOM 262 N LEU A 19 -4.055 -0.842 -3.200 1.00 0.00 N ATOM 263 CA LEU A 19 -3.093 0.192 -2.835 1.00 0.00 C ATOM 264 C LEU A 19 -2.962 0.303 -1.319 1.00 0.00 C ATOM 265 O LEU A 19 -1.854 0.352 -0.784 1.00 0.00 O ATOM 266 CB LEU A 19 -3.515 1.539 -3.422 1.00 0.00 C ATOM 267 CG LEU A 19 -2.631 2.734 -3.065 1.00 0.00 C ATOM 268 CD1 LEU A 19 -1.271 2.611 -3.734 1.00 0.00 C ATOM 269 CD2 LEU A 19 -3.308 4.037 -3.464 1.00 0.00 C ATOM 0 H LEU A 19 -4.945 -0.486 -3.548 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.123 -0.088 -3.245 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.545 1.446 -4.508 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.532 1.754 -3.093 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.482 2.741 -1.985 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.656 3.471 -3.468 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.782 1.697 -3.398 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.399 2.577 -4.816 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.664 4.877 -3.202 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.488 4.039 -4.539 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.258 4.130 -2.937 1.00 0.00 H new ATOM 281 N ARG A 20 -4.100 0.340 -0.633 1.00 0.00 N ATOM 282 CA ARG A 20 -4.112 0.445 0.821 1.00 0.00 C ATOM 283 C ARG A 20 -3.181 -0.589 1.448 1.00 0.00 C ATOM 284 O ARG A 20 -2.523 -0.319 2.453 1.00 0.00 O ATOM 285 CB ARG A 20 -5.534 0.257 1.355 1.00 0.00 C ATOM 286 CG ARG A 20 -6.062 -1.159 1.196 1.00 0.00 C ATOM 287 CD ARG A 20 -7.342 -1.368 1.989 1.00 0.00 C ATOM 288 NE ARG A 20 -7.826 -2.743 1.896 1.00 0.00 N ATOM 289 CZ ARG A 20 -9.086 -3.096 2.123 1.00 0.00 C ATOM 290 NH1 ARG A 20 -9.985 -2.179 2.457 1.00 0.00 N ATOM 291 NH2 ARG A 20 -9.450 -4.367 2.018 1.00 0.00 N ATOM 0 H ARG A 20 -5.025 0.299 -1.061 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.758 1.440 1.092 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.555 0.527 2.411 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.202 0.945 0.836 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.249 -1.363 0.142 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.306 -1.870 1.529 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.166 -1.116 3.035 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.111 -0.688 1.622 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.159 -3.472 1.643 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.709 -1.201 2.540 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.952 -2.453 2.631 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.762 -5.075 1.763 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.418 -4.636 2.193 1.00 0.00 H new ATOM 305 N VAL A 21 -3.132 -1.774 0.849 1.00 0.00 N ATOM 306 CA VAL A 21 -2.282 -2.849 1.348 1.00 0.00 C ATOM 307 C VAL A 21 -0.807 -2.472 1.252 1.00 0.00 C ATOM 308 O VAL A 21 -0.021 -2.765 2.153 1.00 0.00 O ATOM 309 CB VAL A 21 -2.517 -4.158 0.571 1.00 0.00 C ATOM 310 CG1 VAL A 21 -1.512 -5.218 0.994 1.00 0.00 C ATOM 311 CG2 VAL A 21 -3.942 -4.650 0.776 1.00 0.00 C ATOM 0 H VAL A 21 -3.671 -2.014 0.017 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.548 -3.003 2.394 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.374 -3.960 -0.491 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.694 -6.136 0.434 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.502 -4.863 0.791 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.619 -5.416 2.060 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.091 -5.576 0.220 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.115 -4.832 1.837 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.642 -3.895 0.418 1.00 0.00 H new ATOM 321 N LEU A 22 -0.439 -1.820 0.155 1.00 0.00 N ATOM 322 CA LEU A 22 0.942 -1.402 -0.059 1.00 0.00 C ATOM 323 C LEU A 22 1.299 -0.222 0.839 1.00 0.00 C ATOM 324 O LEU A 22 2.397 -0.161 1.394 1.00 0.00 O ATOM 325 CB LEU A 22 1.160 -1.025 -1.526 1.00 0.00 C ATOM 326 CG LEU A 22 0.549 -1.972 -2.560 1.00 0.00 C ATOM 327 CD1 LEU A 22 0.372 -1.263 -3.893 1.00 0.00 C ATOM 328 CD2 LEU A 22 1.415 -3.212 -2.724 1.00 0.00 C ATOM 0 H LEU A 22 -1.077 -1.569 -0.600 1.00 0.00 H new ATOM 0 HA LEU A 22 1.593 -2.239 0.196 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.750 -0.028 -1.689 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.233 -0.963 -1.709 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.433 -2.284 -2.204 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.064 -1.952 -4.617 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.289 -0.406 -3.764 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.342 -0.922 -4.255 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.965 -3.875 -3.463 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.411 -2.919 -3.057 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.490 -3.732 -1.769 1.00 0.00 H new ATOM 340 N ARG A 23 0.365 0.712 0.980 1.00 0.00 N ATOM 341 CA ARG A 23 0.581 1.890 1.812 1.00 0.00 C ATOM 342 C ARG A 23 0.856 1.490 3.258 1.00 0.00 C ATOM 343 O ARG A 23 1.771 2.014 3.893 1.00 0.00 O ATOM 344 CB ARG A 23 -0.637 2.815 1.750 1.00 0.00 C ATOM 345 CG ARG A 23 -0.801 3.515 0.411 1.00 0.00 C ATOM 346 CD ARG A 23 0.296 4.543 0.181 1.00 0.00 C ATOM 347 NE ARG A 23 -0.161 5.656 -0.647 1.00 0.00 N ATOM 348 CZ ARG A 23 -1.107 6.510 -0.273 1.00 0.00 C ATOM 349 NH1 ARG A 23 -1.693 6.380 0.910 1.00 0.00 N ATOM 350 NH2 ARG A 23 -1.469 7.497 -1.082 1.00 0.00 N ATOM 0 H ARG A 23 -0.549 0.676 0.529 1.00 0.00 H new ATOM 0 HA ARG A 23 1.452 2.421 1.428 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.535 2.234 1.959 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.553 3.566 2.535 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.783 2.777 -0.391 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.774 4.005 0.372 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.642 4.924 1.142 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.149 4.062 -0.297 1.00 0.00 H new ATOM 0 HE ARG A 23 0.270 5.784 -1.563 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.417 5.623 1.535 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.419 7.037 1.194 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.021 7.601 -1.992 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.196 8.152 -0.794 1.00 0.00 H new ATOM 364 N GLN A 24 0.057 0.560 3.772 1.00 0.00 N ATOM 365 CA GLN A 24 0.214 0.092 5.144 1.00 0.00 C ATOM 366 C GLN A 24 1.663 -0.293 5.425 1.00 0.00 C ATOM 367 O GLN A 24 2.236 0.105 6.440 1.00 0.00 O ATOM 368 CB GLN A 24 -0.704 -1.103 5.406 1.00 0.00 C ATOM 369 CG GLN A 24 -2.182 -0.748 5.399 1.00 0.00 C ATOM 370 CD GLN A 24 -2.682 -0.308 6.760 1.00 0.00 C ATOM 371 OE1 GLN A 24 -3.322 -1.077 7.478 1.00 0.00 O ATOM 372 NE2 GLN A 24 -2.394 0.937 7.123 1.00 0.00 N ATOM 0 H GLN A 24 -0.705 0.116 3.259 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.063 0.907 5.813 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.519 -1.866 4.650 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.449 -1.542 6.371 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.357 0.049 4.677 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.758 -1.612 5.066 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.861 1.540 6.497 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.706 1.289 8.028 1.00 0.00 H new ATOM 381 N TYR A 25 2.249 -1.069 4.521 1.00 0.00 N ATOM 382 CA TYR A 25 3.631 -1.511 4.673 1.00 0.00 C ATOM 383 C TYR A 25 4.599 -0.349 4.471 1.00 0.00 C ATOM 384 O TYR A 25 5.668 -0.304 5.080 1.00 0.00 O ATOM 385 CB TYR A 25 3.943 -2.629 3.678 1.00 0.00 C ATOM 386 CG TYR A 25 3.426 -3.984 4.107 1.00 0.00 C ATOM 387 CD1 TYR A 25 4.105 -4.740 5.054 1.00 0.00 C ATOM 388 CD2 TYR A 25 2.258 -4.507 3.566 1.00 0.00 C ATOM 389 CE1 TYR A 25 3.637 -5.979 5.449 1.00 0.00 C ATOM 390 CE2 TYR A 25 1.782 -5.743 3.956 1.00 0.00 C ATOM 391 CZ TYR A 25 2.475 -6.476 4.897 1.00 0.00 C ATOM 392 OH TYR A 25 2.004 -7.708 5.288 1.00 0.00 O ATOM 0 H TYR A 25 1.789 -1.405 3.675 1.00 0.00 H new ATOM 0 HA TYR A 25 3.755 -1.892 5.687 1.00 0.00 H new ATOM 0 HB2 TYR A 25 3.510 -2.374 2.711 1.00 0.00 H new ATOM 0 HB3 TYR A 25 5.022 -2.689 3.538 1.00 0.00 H new ATOM 0 HD1 TYR A 25 5.014 -4.353 5.489 1.00 0.00 H new ATOM 0 HD2 TYR A 25 1.713 -3.937 2.828 1.00 0.00 H new ATOM 0 HE1 TYR A 25 4.178 -6.555 6.186 1.00 0.00 H new ATOM 0 HE2 TYR A 25 0.872 -6.134 3.526 1.00 0.00 H new ATOM 0 HH TYR A 25 1.176 -7.910 4.805 1.00 0.00 H new ATOM 402 N PHE A 26 4.216 0.589 3.611 1.00 0.00 N ATOM 403 CA PHE A 26 5.049 1.751 3.327 1.00 0.00 C ATOM 404 C PHE A 26 5.436 2.472 4.615 1.00 0.00 C ATOM 405 O PHE A 26 6.599 2.819 4.820 1.00 0.00 O ATOM 406 CB PHE A 26 4.316 2.714 2.391 1.00 0.00 C ATOM 407 CG PHE A 26 5.221 3.718 1.735 1.00 0.00 C ATOM 408 CD1 PHE A 26 6.159 3.316 0.798 1.00 0.00 C ATOM 409 CD2 PHE A 26 5.133 5.063 2.055 1.00 0.00 C ATOM 410 CE1 PHE A 26 6.993 4.237 0.192 1.00 0.00 C ATOM 411 CE2 PHE A 26 5.963 5.988 1.452 1.00 0.00 C ATOM 412 CZ PHE A 26 6.895 5.575 0.520 1.00 0.00 C ATOM 0 H PHE A 26 3.334 0.567 3.099 1.00 0.00 H new ATOM 0 HA PHE A 26 5.959 1.403 2.839 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.804 2.139 1.619 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.548 3.243 2.956 1.00 0.00 H new ATOM 0 HD1 PHE A 26 6.240 2.271 0.538 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.407 5.392 2.784 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.720 3.911 -0.537 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.883 7.034 1.709 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.546 6.297 0.049 1.00 0.00 H new ATOM 422 N ASP A 27 4.452 2.693 5.480 1.00 0.00 N ATOM 423 CA ASP A 27 4.687 3.372 6.749 1.00 0.00 C ATOM 424 C ASP A 27 5.632 2.562 7.631 1.00 0.00 C ATOM 425 O ASP A 27 6.632 3.081 8.126 1.00 0.00 O ATOM 426 CB ASP A 27 3.364 3.607 7.479 1.00 0.00 C ATOM 427 CG ASP A 27 3.548 4.356 8.784 1.00 0.00 C ATOM 428 OD1 ASP A 27 4.464 3.994 9.552 1.00 0.00 O ATOM 429 OD2 ASP A 27 2.777 5.305 9.037 1.00 0.00 O ATOM 0 H ASP A 27 3.484 2.412 5.325 1.00 0.00 H new ATOM 0 HA ASP A 27 5.152 4.335 6.537 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.691 4.170 6.832 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.887 2.647 7.678 1.00 0.00 H new ATOM 434 N ILE A 28 5.307 1.288 7.823 1.00 0.00 N ATOM 435 CA ILE A 28 6.127 0.407 8.646 1.00 0.00 C ATOM 436 C ILE A 28 7.569 0.377 8.151 1.00 0.00 C ATOM 437 O ILE A 28 8.499 0.177 8.931 1.00 0.00 O ATOM 438 CB ILE A 28 5.571 -1.029 8.659 1.00 0.00 C ATOM 439 CG1 ILE A 28 4.131 -1.038 9.178 1.00 0.00 C ATOM 440 CG2 ILE A 28 6.452 -1.930 9.512 1.00 0.00 C ATOM 441 CD1 ILE A 28 3.288 -2.153 8.602 1.00 0.00 C ATOM 0 H ILE A 28 4.482 0.843 7.420 1.00 0.00 H new ATOM 0 HA ILE A 28 6.101 0.807 9.659 1.00 0.00 H new ATOM 0 HB ILE A 28 5.572 -1.412 7.639 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.145 -1.128 10.264 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.663 -0.082 8.944 1.00 0.00 H new ATOM 0 HG21 ILE A 28 6.046 -2.942 9.512 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.462 -1.944 9.103 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.479 -1.551 10.533 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.280 -2.098 9.014 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.243 -2.052 7.518 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.732 -3.115 8.858 1.00 0.00 H new ATOM 453 N ASN A 29 7.746 0.580 6.849 1.00 0.00 N ATOM 454 CA ASN A 29 9.076 0.577 6.250 1.00 0.00 C ATOM 455 C ASN A 29 9.052 1.229 4.871 1.00 0.00 C ATOM 456 O ASN A 29 8.152 0.979 4.070 1.00 0.00 O ATOM 457 CB ASN A 29 9.606 -0.854 6.141 1.00 0.00 C ATOM 458 CG ASN A 29 8.560 -1.820 5.621 1.00 0.00 C ATOM 459 OD1 ASN A 29 7.460 -1.915 6.167 1.00 0.00 O ATOM 460 ND2 ASN A 29 8.898 -2.544 4.561 1.00 0.00 N ATOM 0 H ASN A 29 6.986 0.748 6.190 1.00 0.00 H new ATOM 0 HA ASN A 29 9.739 1.154 6.894 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.471 -0.868 5.478 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.949 -1.187 7.121 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.235 -3.212 4.167 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.821 -2.433 4.141 1.00 0.00 H new ATOM 467 N ASN A 30 10.048 2.067 4.600 1.00 0.00 N ATOM 468 CA ASN A 30 10.141 2.755 3.318 1.00 0.00 C ATOM 469 C ASN A 30 9.854 1.798 2.165 1.00 0.00 C ATOM 470 O ASN A 30 8.814 1.890 1.513 1.00 0.00 O ATOM 471 CB ASN A 30 11.530 3.374 3.148 1.00 0.00 C ATOM 472 CG ASN A 30 11.619 4.766 3.743 1.00 0.00 C ATOM 473 OD1 ASN A 30 12.017 5.717 3.070 1.00 0.00 O ATOM 474 ND2 ASN A 30 11.249 4.891 5.012 1.00 0.00 N ATOM 0 H ASN A 30 10.802 2.286 5.251 1.00 0.00 H new ATOM 0 HA ASN A 30 9.393 3.547 3.304 1.00 0.00 H new ATOM 0 HB2 ASN A 30 12.272 2.731 3.622 1.00 0.00 H new ATOM 0 HB3 ASN A 30 11.778 3.419 2.087 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.288 5.803 5.467 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.925 4.075 5.532 1.00 0.00 H new ATOM 481 N SER A 31 10.783 0.879 1.920 1.00 0.00 N ATOM 482 CA SER A 31 10.632 -0.093 0.844 1.00 0.00 C ATOM 483 C SER A 31 10.484 -1.504 1.404 1.00 0.00 C ATOM 484 O SER A 31 11.113 -1.876 2.394 1.00 0.00 O ATOM 485 CB SER A 31 11.833 -0.030 -0.101 1.00 0.00 C ATOM 486 OG SER A 31 11.498 -0.524 -1.386 1.00 0.00 O ATOM 0 H SER A 31 11.648 0.788 2.452 1.00 0.00 H new ATOM 0 HA SER A 31 9.728 0.155 0.288 1.00 0.00 H new ATOM 0 HB2 SER A 31 12.181 1.000 -0.183 1.00 0.00 H new ATOM 0 HB3 SER A 31 12.656 -0.613 0.313 1.00 0.00 H new ATOM 0 HG SER A 31 12.282 -0.471 -1.971 1.00 0.00 H new ATOM 492 N PRO A 32 9.631 -2.311 0.755 1.00 0.00 N ATOM 493 CA PRO A 32 9.380 -3.695 1.169 1.00 0.00 C ATOM 494 C PRO A 32 10.580 -4.601 0.920 1.00 0.00 C ATOM 495 O PRO A 32 11.512 -4.231 0.206 1.00 0.00 O ATOM 496 CB PRO A 32 8.199 -4.118 0.292 1.00 0.00 C ATOM 497 CG PRO A 32 8.289 -3.246 -0.913 1.00 0.00 C ATOM 498 CD PRO A 32 8.847 -1.935 -0.433 1.00 0.00 C ATOM 0 HA PRO A 32 9.184 -3.772 2.238 1.00 0.00 H new ATOM 0 HB2 PRO A 32 8.263 -5.172 0.023 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.251 -3.979 0.811 1.00 0.00 H new ATOM 0 HG2 PRO A 32 8.935 -3.691 -1.670 1.00 0.00 H new ATOM 0 HG3 PRO A 32 7.309 -3.109 -1.370 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.470 -1.462 -1.192 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.055 -1.228 -0.184 1.00 0.00 H new ATOM 506 N SER A 33 10.551 -5.790 1.514 1.00 0.00 N ATOM 507 CA SER A 33 11.639 -6.749 1.359 1.00 0.00 C ATOM 508 C SER A 33 11.175 -7.976 0.580 1.00 0.00 C ATOM 509 O SER A 33 9.990 -8.308 0.574 1.00 0.00 O ATOM 510 CB SER A 33 12.173 -7.172 2.729 1.00 0.00 C ATOM 511 OG SER A 33 11.229 -7.970 3.420 1.00 0.00 O ATOM 0 H SER A 33 9.786 -6.112 2.107 1.00 0.00 H new ATOM 0 HA SER A 33 12.439 -6.266 0.798 1.00 0.00 H new ATOM 0 HB2 SER A 33 13.102 -7.728 2.605 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.408 -6.287 3.320 1.00 0.00 H new ATOM 0 HG SER A 33 11.595 -8.229 4.292 1.00 0.00 H new ATOM 517 N GLU A 34 12.119 -8.645 -0.075 1.00 0.00 N ATOM 518 CA GLU A 34 11.807 -9.835 -0.858 1.00 0.00 C ATOM 519 C GLU A 34 10.703 -10.651 -0.191 1.00 0.00 C ATOM 520 O GLU A 34 9.903 -11.298 -0.865 1.00 0.00 O ATOM 521 CB GLU A 34 13.058 -10.698 -1.035 1.00 0.00 C ATOM 522 CG GLU A 34 13.925 -10.279 -2.210 1.00 0.00 C ATOM 523 CD GLU A 34 14.856 -11.384 -2.671 1.00 0.00 C ATOM 524 OE1 GLU A 34 14.570 -12.563 -2.373 1.00 0.00 O ATOM 525 OE2 GLU A 34 15.870 -11.070 -3.329 1.00 0.00 O ATOM 0 H GLU A 34 13.105 -8.383 -0.079 1.00 0.00 H new ATOM 0 HA GLU A 34 11.455 -9.512 -1.838 1.00 0.00 H new ATOM 0 HB2 GLU A 34 13.652 -10.654 -0.122 1.00 0.00 H new ATOM 0 HB3 GLU A 34 12.757 -11.737 -1.169 1.00 0.00 H new ATOM 0 HG2 GLU A 34 13.285 -9.978 -3.040 1.00 0.00 H new ATOM 0 HG3 GLU A 34 14.514 -9.406 -1.929 1.00 0.00 H new ATOM 532 N GLU A 35 10.668 -10.614 1.138 1.00 0.00 N ATOM 533 CA GLU A 35 9.663 -11.351 1.895 1.00 0.00 C ATOM 534 C GLU A 35 8.308 -10.653 1.823 1.00 0.00 C ATOM 535 O GLU A 35 7.282 -11.291 1.585 1.00 0.00 O ATOM 536 CB GLU A 35 10.098 -11.495 3.355 1.00 0.00 C ATOM 537 CG GLU A 35 11.174 -12.545 3.569 1.00 0.00 C ATOM 538 CD GLU A 35 12.301 -12.439 2.560 1.00 0.00 C ATOM 539 OE1 GLU A 35 13.269 -11.697 2.828 1.00 0.00 O ATOM 540 OE2 GLU A 35 12.215 -13.098 1.502 1.00 0.00 O ATOM 0 H GLU A 35 11.323 -10.082 1.711 1.00 0.00 H new ATOM 0 HA GLU A 35 9.565 -12.342 1.452 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.465 -10.533 3.712 1.00 0.00 H new ATOM 0 HB3 GLU A 35 9.228 -11.749 3.961 1.00 0.00 H new ATOM 0 HG2 GLU A 35 11.581 -12.443 4.575 1.00 0.00 H new ATOM 0 HG3 GLU A 35 10.726 -13.537 3.505 1.00 0.00 H new ATOM 547 N GLN A 36 8.312 -9.341 2.031 1.00 0.00 N ATOM 548 CA GLN A 36 7.083 -8.557 1.991 1.00 0.00 C ATOM 549 C GLN A 36 6.533 -8.480 0.570 1.00 0.00 C ATOM 550 O GLN A 36 5.346 -8.717 0.341 1.00 0.00 O ATOM 551 CB GLN A 36 7.334 -7.148 2.530 1.00 0.00 C ATOM 552 CG GLN A 36 7.966 -7.129 3.912 1.00 0.00 C ATOM 553 CD GLN A 36 6.940 -7.229 5.024 1.00 0.00 C ATOM 554 OE1 GLN A 36 6.164 -6.301 5.254 1.00 0.00 O ATOM 555 NE2 GLN A 36 6.931 -8.359 5.721 1.00 0.00 N ATOM 0 H GLN A 36 9.152 -8.798 2.229 1.00 0.00 H new ATOM 0 HA GLN A 36 6.345 -9.053 2.621 1.00 0.00 H new ATOM 0 HB2 GLN A 36 7.982 -6.613 1.836 1.00 0.00 H new ATOM 0 HB3 GLN A 36 6.388 -6.607 2.565 1.00 0.00 H new ATOM 0 HG2 GLN A 36 8.670 -7.957 3.997 1.00 0.00 H new ATOM 0 HG3 GLN A 36 8.539 -6.210 4.033 1.00 0.00 H new ATOM 0 HE21 GLN A 36 7.592 -9.102 5.496 1.00 0.00 H new ATOM 0 HE22 GLN A 36 6.263 -8.484 6.481 1.00 0.00 H new ATOM 564 N ILE A 37 7.402 -8.148 -0.379 1.00 0.00 N ATOM 565 CA ILE A 37 7.002 -8.041 -1.776 1.00 0.00 C ATOM 566 C ILE A 37 6.271 -9.298 -2.237 1.00 0.00 C ATOM 567 O ILE A 37 5.460 -9.254 -3.162 1.00 0.00 O ATOM 568 CB ILE A 37 8.217 -7.802 -2.692 1.00 0.00 C ATOM 569 CG1 ILE A 37 9.079 -6.663 -2.146 1.00 0.00 C ATOM 570 CG2 ILE A 37 7.758 -7.494 -4.110 1.00 0.00 C ATOM 571 CD1 ILE A 37 10.183 -6.235 -3.087 1.00 0.00 C ATOM 0 H ILE A 37 8.387 -7.949 -0.206 1.00 0.00 H new ATOM 0 HA ILE A 37 6.329 -7.186 -1.847 1.00 0.00 H new ATOM 0 HB ILE A 37 8.820 -8.709 -2.715 1.00 0.00 H new ATOM 0 HG12 ILE A 37 8.441 -5.805 -1.934 1.00 0.00 H new ATOM 0 HG13 ILE A 37 9.520 -6.974 -1.199 1.00 0.00 H new ATOM 0 HG21 ILE A 37 8.628 -7.327 -4.746 1.00 0.00 H new ATOM 0 HG22 ILE A 37 7.182 -8.335 -4.496 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.136 -6.599 -4.105 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.753 -5.424 -2.634 1.00 0.00 H new ATOM 0 HD12 ILE A 37 10.844 -7.080 -3.280 1.00 0.00 H new ATOM 0 HD13 ILE A 37 9.748 -5.893 -4.026 1.00 0.00 H new ATOM 583 N LYS A 38 6.563 -10.418 -1.584 1.00 0.00 N ATOM 584 CA LYS A 38 5.932 -11.688 -1.923 1.00 0.00 C ATOM 585 C LYS A 38 4.592 -11.838 -1.209 1.00 0.00 C ATOM 586 O LYS A 38 3.570 -12.108 -1.838 1.00 0.00 O ATOM 587 CB LYS A 38 6.852 -12.853 -1.552 1.00 0.00 C ATOM 588 CG LYS A 38 6.662 -14.080 -2.427 1.00 0.00 C ATOM 589 CD LYS A 38 7.275 -13.884 -3.803 1.00 0.00 C ATOM 590 CE LYS A 38 6.723 -14.884 -4.807 1.00 0.00 C ATOM 591 NZ LYS A 38 5.348 -14.524 -5.251 1.00 0.00 N ATOM 0 H LYS A 38 7.233 -10.472 -0.817 1.00 0.00 H new ATOM 0 HA LYS A 38 5.754 -11.701 -2.998 1.00 0.00 H new ATOM 0 HB2 LYS A 38 7.889 -12.523 -1.623 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.675 -13.128 -0.512 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.117 -14.946 -1.945 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.598 -14.294 -2.529 1.00 0.00 H new ATOM 0 HD2 LYS A 38 7.075 -12.870 -4.150 1.00 0.00 H new ATOM 0 HD3 LYS A 38 8.358 -13.991 -3.739 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.383 -14.931 -5.673 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.712 -15.878 -4.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 5.067 -15.138 -6.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 4.684 -14.651 -4.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.332 -13.531 -5.560 1.00 0.00 H new ATOM 605 N GLU A 39 4.606 -11.659 0.109 1.00 0.00 N ATOM 606 CA GLU A 39 3.391 -11.774 0.907 1.00 0.00 C ATOM 607 C GLU A 39 2.300 -10.849 0.375 1.00 0.00 C ATOM 608 O GLU A 39 1.117 -11.185 0.405 1.00 0.00 O ATOM 609 CB GLU A 39 3.683 -11.445 2.372 1.00 0.00 C ATOM 610 CG GLU A 39 3.612 -9.961 2.689 1.00 0.00 C ATOM 611 CD GLU A 39 3.687 -9.678 4.177 1.00 0.00 C ATOM 612 OE1 GLU A 39 3.060 -10.427 4.955 1.00 0.00 O ATOM 613 OE2 GLU A 39 4.372 -8.708 4.563 1.00 0.00 O ATOM 0 H GLU A 39 5.444 -11.434 0.645 1.00 0.00 H new ATOM 0 HA GLU A 39 3.038 -12.803 0.836 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.972 -11.977 3.004 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.676 -11.815 2.628 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.429 -9.446 2.183 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.683 -9.552 2.292 1.00 0.00 H new ATOM 620 N MET A 40 2.709 -9.681 -0.112 1.00 0.00 N ATOM 621 CA MET A 40 1.767 -8.707 -0.652 1.00 0.00 C ATOM 622 C MET A 40 1.291 -9.122 -2.040 1.00 0.00 C ATOM 623 O MET A 40 0.092 -9.133 -2.318 1.00 0.00 O ATOM 624 CB MET A 40 2.413 -7.322 -0.714 1.00 0.00 C ATOM 625 CG MET A 40 2.440 -6.603 0.624 1.00 0.00 C ATOM 626 SD MET A 40 3.339 -5.041 0.556 1.00 0.00 S ATOM 627 CE MET A 40 5.031 -5.619 0.670 1.00 0.00 C ATOM 0 H MET A 40 3.685 -9.387 -0.144 1.00 0.00 H new ATOM 0 HA MET A 40 0.903 -8.668 0.011 1.00 0.00 H new ATOM 0 HB2 MET A 40 3.433 -7.423 -1.084 1.00 0.00 H new ATOM 0 HB3 MET A 40 1.872 -6.710 -1.435 1.00 0.00 H new ATOM 0 HG2 MET A 40 1.418 -6.415 0.952 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.900 -7.250 1.371 1.00 0.00 H new ATOM 0 HE1 MET A 40 5.619 -4.910 1.253 1.00 0.00 H new ATOM 0 HE2 MET A 40 5.050 -6.594 1.157 1.00 0.00 H new ATOM 0 HE3 MET A 40 5.454 -5.705 -0.331 1.00 0.00 H new ATOM 637 N ALA A 41 2.238 -9.463 -2.908 1.00 0.00 N ATOM 638 CA ALA A 41 1.915 -9.881 -4.267 1.00 0.00 C ATOM 639 C ALA A 41 0.748 -10.863 -4.276 1.00 0.00 C ATOM 640 O ALA A 41 0.007 -10.951 -5.255 1.00 0.00 O ATOM 641 CB ALA A 41 3.134 -10.500 -4.933 1.00 0.00 C ATOM 0 H ALA A 41 3.235 -9.458 -2.694 1.00 0.00 H new ATOM 0 HA ALA A 41 1.617 -8.998 -4.831 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.878 -10.807 -5.947 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.940 -9.768 -4.969 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.459 -11.369 -4.361 1.00 0.00 H new ATOM 647 N ASP A 42 0.593 -11.600 -3.182 1.00 0.00 N ATOM 648 CA ASP A 42 -0.484 -12.576 -3.064 1.00 0.00 C ATOM 649 C ASP A 42 -1.700 -11.964 -2.375 1.00 0.00 C ATOM 650 O ASP A 42 -2.830 -12.112 -2.839 1.00 0.00 O ATOM 651 CB ASP A 42 -0.006 -13.803 -2.287 1.00 0.00 C ATOM 652 CG ASP A 42 -0.846 -15.033 -2.573 1.00 0.00 C ATOM 653 OD1 ASP A 42 -2.065 -14.879 -2.799 1.00 0.00 O ATOM 654 OD2 ASP A 42 -0.285 -16.148 -2.571 1.00 0.00 O ATOM 0 H ASP A 42 1.199 -11.540 -2.364 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.775 -12.882 -4.069 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.033 -14.009 -2.543 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -0.035 -13.587 -1.219 1.00 0.00 H new ATOM 659 N LYS A 43 -1.459 -11.276 -1.264 1.00 0.00 N ATOM 660 CA LYS A 43 -2.533 -10.641 -0.509 1.00 0.00 C ATOM 661 C LYS A 43 -3.381 -9.752 -1.413 1.00 0.00 C ATOM 662 O LYS A 43 -4.585 -9.605 -1.203 1.00 0.00 O ATOM 663 CB LYS A 43 -1.955 -9.813 0.641 1.00 0.00 C ATOM 664 CG LYS A 43 -1.610 -10.637 1.870 1.00 0.00 C ATOM 665 CD LYS A 43 -1.312 -9.752 3.069 1.00 0.00 C ATOM 666 CE LYS A 43 -0.584 -10.521 4.161 1.00 0.00 C ATOM 667 NZ LYS A 43 -0.860 -9.959 5.512 1.00 0.00 N ATOM 0 H LYS A 43 -0.529 -11.144 -0.866 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.169 -11.426 -0.100 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.058 -9.301 0.294 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.674 -9.043 0.920 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.439 -11.304 2.106 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.745 -11.266 1.657 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.706 -8.903 2.754 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -2.244 -9.349 3.466 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.889 -11.567 4.134 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.489 -10.496 3.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -0.346 -10.510 6.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -0.546 -8.968 5.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -1.881 -10.006 5.706 1.00 0.00 H new ATOM 681 N SER A 44 -2.745 -9.162 -2.420 1.00 0.00 N ATOM 682 CA SER A 44 -3.441 -8.285 -3.355 1.00 0.00 C ATOM 683 C SER A 44 -3.604 -8.960 -4.714 1.00 0.00 C ATOM 684 O SER A 44 -4.628 -8.804 -5.378 1.00 0.00 O ATOM 685 CB SER A 44 -2.681 -6.968 -3.515 1.00 0.00 C ATOM 686 OG SER A 44 -1.569 -7.123 -4.380 1.00 0.00 O ATOM 0 H SER A 44 -1.749 -9.275 -2.609 1.00 0.00 H new ATOM 0 HA SER A 44 -4.432 -8.077 -2.951 1.00 0.00 H new ATOM 0 HB2 SER A 44 -3.350 -6.204 -3.911 1.00 0.00 H new ATOM 0 HB3 SER A 44 -2.341 -6.620 -2.540 1.00 0.00 H new ATOM 0 HG SER A 44 -0.906 -7.710 -3.959 1.00 0.00 H new ATOM 692 N GLY A 45 -2.585 -9.711 -5.121 1.00 0.00 N ATOM 693 CA GLY A 45 -2.634 -10.398 -6.398 1.00 0.00 C ATOM 694 C GLY A 45 -1.731 -9.760 -7.435 1.00 0.00 C ATOM 695 O GLY A 45 -1.635 -10.240 -8.565 1.00 0.00 O ATOM 0 H GLY A 45 -1.727 -9.856 -4.589 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.343 -11.439 -6.258 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.660 -10.401 -6.766 1.00 0.00 H new ATOM 699 N LEU A 46 -1.069 -8.673 -7.052 1.00 0.00 N ATOM 700 CA LEU A 46 -0.171 -7.966 -7.958 1.00 0.00 C ATOM 701 C LEU A 46 1.199 -8.636 -7.998 1.00 0.00 C ATOM 702 O LEU A 46 1.659 -9.223 -7.018 1.00 0.00 O ATOM 703 CB LEU A 46 -0.025 -6.506 -7.526 1.00 0.00 C ATOM 704 CG LEU A 46 -1.311 -5.678 -7.514 1.00 0.00 C ATOM 705 CD1 LEU A 46 -1.219 -4.565 -6.482 1.00 0.00 C ATOM 706 CD2 LEU A 46 -1.590 -5.106 -8.896 1.00 0.00 C ATOM 0 H LEU A 46 -1.137 -8.263 -6.121 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.602 -8.001 -8.959 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.406 -6.485 -6.525 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.690 -6.021 -8.191 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.139 -6.332 -7.240 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.143 -3.986 -6.488 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.068 -4.997 -5.493 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.380 -3.912 -6.725 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.509 -4.520 -8.869 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.761 -4.467 -9.199 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.701 -5.921 -9.611 1.00 0.00 H new ATOM 718 N PRO A 47 1.869 -8.544 -9.156 1.00 0.00 N ATOM 719 CA PRO A 47 3.198 -9.132 -9.351 1.00 0.00 C ATOM 720 C PRO A 47 4.277 -8.404 -8.556 1.00 0.00 C ATOM 721 O PRO A 47 4.018 -7.365 -7.949 1.00 0.00 O ATOM 722 CB PRO A 47 3.441 -8.971 -10.853 1.00 0.00 C ATOM 723 CG PRO A 47 2.596 -7.810 -11.251 1.00 0.00 C ATOM 724 CD PRO A 47 1.382 -7.858 -10.364 1.00 0.00 C ATOM 0 HA PRO A 47 3.240 -10.165 -9.007 1.00 0.00 H new ATOM 0 HB2 PRO A 47 4.494 -8.786 -11.066 1.00 0.00 H new ATOM 0 HB3 PRO A 47 3.159 -9.872 -11.398 1.00 0.00 H new ATOM 0 HG2 PRO A 47 3.136 -6.872 -11.123 1.00 0.00 H new ATOM 0 HG3 PRO A 47 2.314 -7.874 -12.302 1.00 0.00 H new ATOM 0 HD2 PRO A 47 1.011 -6.859 -10.137 1.00 0.00 H new ATOM 0 HD3 PRO A 47 0.563 -8.403 -10.833 1.00 0.00 H new ATOM 732 N GLN A 48 5.486 -8.956 -8.564 1.00 0.00 N ATOM 733 CA GLN A 48 6.603 -8.358 -7.843 1.00 0.00 C ATOM 734 C GLN A 48 7.142 -7.141 -8.588 1.00 0.00 C ATOM 735 O GLN A 48 7.711 -6.231 -7.984 1.00 0.00 O ATOM 736 CB GLN A 48 7.719 -9.385 -7.646 1.00 0.00 C ATOM 737 CG GLN A 48 7.435 -10.386 -6.537 1.00 0.00 C ATOM 738 CD GLN A 48 8.682 -11.111 -6.071 1.00 0.00 C ATOM 739 OE1 GLN A 48 9.544 -11.466 -6.876 1.00 0.00 O ATOM 740 NE2 GLN A 48 8.786 -11.334 -4.766 1.00 0.00 N ATOM 0 H GLN A 48 5.717 -9.816 -9.062 1.00 0.00 H new ATOM 0 HA GLN A 48 6.241 -8.034 -6.867 1.00 0.00 H new ATOM 0 HB2 GLN A 48 7.874 -9.925 -8.580 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.648 -8.861 -7.422 1.00 0.00 H new ATOM 0 HG2 GLN A 48 6.984 -9.867 -5.691 1.00 0.00 H new ATOM 0 HG3 GLN A 48 6.706 -11.115 -6.889 1.00 0.00 H new ATOM 0 HE21 GLN A 48 8.048 -11.022 -4.135 1.00 0.00 H new ATOM 0 HE22 GLN A 48 9.604 -11.817 -4.395 1.00 0.00 H new ATOM 749 N LYS A 49 6.961 -7.131 -9.904 1.00 0.00 N ATOM 750 CA LYS A 49 7.428 -6.026 -10.733 1.00 0.00 C ATOM 751 C LYS A 49 6.543 -4.797 -10.550 1.00 0.00 C ATOM 752 O LYS A 49 7.034 -3.670 -10.488 1.00 0.00 O ATOM 753 CB LYS A 49 7.448 -6.439 -12.206 1.00 0.00 C ATOM 754 CG LYS A 49 6.083 -6.826 -12.748 1.00 0.00 C ATOM 755 CD LYS A 49 6.139 -7.133 -14.235 1.00 0.00 C ATOM 756 CE LYS A 49 6.626 -8.551 -14.493 1.00 0.00 C ATOM 757 NZ LYS A 49 6.090 -9.097 -15.770 1.00 0.00 N ATOM 0 H LYS A 49 6.494 -7.876 -10.420 1.00 0.00 H new ATOM 0 HA LYS A 49 8.441 -5.772 -10.420 1.00 0.00 H new ATOM 0 HB2 LYS A 49 7.845 -5.616 -12.800 1.00 0.00 H new ATOM 0 HB3 LYS A 49 8.130 -7.280 -12.330 1.00 0.00 H new ATOM 0 HG2 LYS A 49 5.711 -7.698 -12.210 1.00 0.00 H new ATOM 0 HG3 LYS A 49 5.377 -6.015 -12.569 1.00 0.00 H new ATOM 0 HD2 LYS A 49 5.149 -7.002 -14.672 1.00 0.00 H new ATOM 0 HD3 LYS A 49 6.803 -6.424 -14.729 1.00 0.00 H new ATOM 0 HE2 LYS A 49 7.716 -8.561 -14.523 1.00 0.00 H new ATOM 0 HE3 LYS A 49 6.323 -9.195 -13.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 6.445 -10.065 -15.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 5.051 -9.111 -15.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 6.400 -8.497 -16.561 1.00 0.00 H new ATOM 771 N VAL A 50 5.236 -5.022 -10.464 1.00 0.00 N ATOM 772 CA VAL A 50 4.283 -3.933 -10.286 1.00 0.00 C ATOM 773 C VAL A 50 4.442 -3.282 -8.917 1.00 0.00 C ATOM 774 O VAL A 50 4.467 -2.056 -8.800 1.00 0.00 O ATOM 775 CB VAL A 50 2.832 -4.426 -10.443 1.00 0.00 C ATOM 776 CG1 VAL A 50 1.857 -3.405 -9.876 1.00 0.00 C ATOM 777 CG2 VAL A 50 2.524 -4.716 -11.904 1.00 0.00 C ATOM 0 H VAL A 50 4.813 -5.949 -10.515 1.00 0.00 H new ATOM 0 HA VAL A 50 4.495 -3.197 -11.062 1.00 0.00 H new ATOM 0 HB VAL A 50 2.718 -5.353 -9.880 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.837 -3.770 -9.996 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.066 -3.252 -8.817 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.969 -2.460 -10.408 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.495 -5.063 -11.997 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.655 -3.807 -12.491 1.00 0.00 H new ATOM 0 HG23 VAL A 50 3.201 -5.486 -12.273 1.00 0.00 H new ATOM 787 N ILE A 51 4.550 -4.110 -7.883 1.00 0.00 N ATOM 788 CA ILE A 51 4.708 -3.615 -6.522 1.00 0.00 C ATOM 789 C ILE A 51 6.039 -2.891 -6.351 1.00 0.00 C ATOM 790 O ILE A 51 6.078 -1.723 -5.962 1.00 0.00 O ATOM 791 CB ILE A 51 4.623 -4.758 -5.493 1.00 0.00 C ATOM 792 CG1 ILE A 51 3.274 -5.472 -5.602 1.00 0.00 C ATOM 793 CG2 ILE A 51 4.833 -4.221 -4.085 1.00 0.00 C ATOM 794 CD1 ILE A 51 3.266 -6.848 -4.974 1.00 0.00 C ATOM 0 H ILE A 51 4.531 -5.127 -7.963 1.00 0.00 H new ATOM 0 HA ILE A 51 3.891 -2.916 -6.345 1.00 0.00 H new ATOM 0 HB ILE A 51 5.412 -5.479 -5.706 1.00 0.00 H new ATOM 0 HG12 ILE A 51 2.508 -4.860 -5.126 1.00 0.00 H new ATOM 0 HG13 ILE A 51 3.003 -5.560 -6.654 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.770 -5.041 -3.370 1.00 0.00 H new ATOM 0 HG22 ILE A 51 5.816 -3.754 -4.016 1.00 0.00 H new ATOM 0 HG23 ILE A 51 4.064 -3.482 -3.859 1.00 0.00 H new ATOM 0 HD11 ILE A 51 2.278 -7.295 -5.089 1.00 0.00 H new ATOM 0 HD12 ILE A 51 4.008 -7.477 -5.466 1.00 0.00 H new ATOM 0 HD13 ILE A 51 3.506 -6.766 -3.914 1.00 0.00 H new ATOM 806 N LYS A 52 7.129 -3.591 -6.647 1.00 0.00 N ATOM 807 CA LYS A 52 8.464 -3.015 -6.530 1.00 0.00 C ATOM 808 C LYS A 52 8.512 -1.622 -7.150 1.00 0.00 C ATOM 809 O LYS A 52 8.999 -0.674 -6.534 1.00 0.00 O ATOM 810 CB LYS A 52 9.494 -3.922 -7.206 1.00 0.00 C ATOM 811 CG LYS A 52 9.872 -5.137 -6.377 1.00 0.00 C ATOM 812 CD LYS A 52 10.587 -6.184 -7.215 1.00 0.00 C ATOM 813 CE LYS A 52 11.117 -7.320 -6.354 1.00 0.00 C ATOM 814 NZ LYS A 52 12.461 -7.011 -5.792 1.00 0.00 N ATOM 0 H LYS A 52 7.114 -4.558 -6.970 1.00 0.00 H new ATOM 0 HA LYS A 52 8.704 -2.930 -5.470 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.098 -4.256 -8.165 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.393 -3.343 -7.417 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.514 -4.830 -5.552 1.00 0.00 H new ATOM 0 HG3 LYS A 52 8.974 -5.572 -5.938 1.00 0.00 H new ATOM 0 HD2 LYS A 52 9.902 -6.582 -7.963 1.00 0.00 H new ATOM 0 HD3 LYS A 52 11.412 -5.719 -7.754 1.00 0.00 H new ATOM 0 HE2 LYS A 52 10.419 -7.514 -5.540 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.173 -8.231 -6.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 12.787 -7.810 -5.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 13.134 -6.851 -6.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 12.403 -6.156 -5.203 1.00 0.00 H new ATOM 828 N HIS A 53 8.002 -1.506 -8.372 1.00 0.00 N ATOM 829 CA HIS A 53 7.985 -0.228 -9.075 1.00 0.00 C ATOM 830 C HIS A 53 7.165 0.804 -8.307 1.00 0.00 C ATOM 831 O HIS A 53 7.692 1.826 -7.867 1.00 0.00 O ATOM 832 CB HIS A 53 7.415 -0.404 -10.483 1.00 0.00 C ATOM 833 CG HIS A 53 7.942 0.590 -11.471 1.00 0.00 C ATOM 834 ND1 HIS A 53 7.163 1.157 -12.458 1.00 0.00 N ATOM 835 CD2 HIS A 53 9.179 1.120 -11.620 1.00 0.00 C ATOM 836 CE1 HIS A 53 7.898 1.991 -13.172 1.00 0.00 C ATOM 837 NE2 HIS A 53 9.126 1.987 -12.684 1.00 0.00 N ATOM 0 H HIS A 53 7.595 -2.281 -8.896 1.00 0.00 H new ATOM 0 HA HIS A 53 9.011 0.131 -9.149 1.00 0.00 H new ATOM 0 HB2 HIS A 53 7.643 -1.410 -10.835 1.00 0.00 H new ATOM 0 HB3 HIS A 53 6.329 -0.320 -10.440 1.00 0.00 H new ATOM 0 HD2 HIS A 53 10.046 0.902 -11.015 1.00 0.00 H new ATOM 0 HE1 HIS A 53 7.554 2.576 -14.012 1.00 0.00 H new ATOM 0 HE2 HIS A 53 9.907 2.538 -13.040 1.00 0.00 H new ATOM 846 N TRP A 54 5.875 0.529 -8.150 1.00 0.00 N ATOM 847 CA TRP A 54 4.983 1.435 -7.435 1.00 0.00 C ATOM 848 C TRP A 54 5.688 2.061 -6.237 1.00 0.00 C ATOM 849 O TRP A 54 5.640 3.276 -6.041 1.00 0.00 O ATOM 850 CB TRP A 54 3.730 0.689 -6.972 1.00 0.00 C ATOM 851 CG TRP A 54 2.833 1.518 -6.104 1.00 0.00 C ATOM 852 CD1 TRP A 54 1.757 2.258 -6.506 1.00 0.00 C ATOM 853 CD2 TRP A 54 2.934 1.692 -4.686 1.00 0.00 C ATOM 854 NE1 TRP A 54 1.184 2.881 -5.424 1.00 0.00 N ATOM 855 CE2 TRP A 54 1.887 2.550 -4.296 1.00 0.00 C ATOM 856 CE3 TRP A 54 3.806 1.206 -3.709 1.00 0.00 C ATOM 857 CZ2 TRP A 54 1.692 2.931 -2.971 1.00 0.00 C ATOM 858 CZ3 TRP A 54 3.611 1.585 -2.394 1.00 0.00 C ATOM 859 CH2 TRP A 54 2.561 2.440 -2.035 1.00 0.00 C ATOM 0 H TRP A 54 5.424 -0.313 -8.508 1.00 0.00 H new ATOM 0 HA TRP A 54 4.692 2.233 -8.119 1.00 0.00 H new ATOM 0 HB2 TRP A 54 3.171 0.355 -7.846 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.029 -0.205 -6.424 1.00 0.00 H new ATOM 0 HD1 TRP A 54 1.408 2.341 -7.525 1.00 0.00 H new ATOM 0 HE1 TRP A 54 0.367 3.491 -5.456 1.00 0.00 H new ATOM 0 HE3 TRP A 54 4.618 0.546 -3.976 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.884 3.591 -2.692 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.280 1.216 -1.630 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.435 2.717 -0.999 1.00 0.00 H new ATOM 870 N PHE A 55 6.344 1.225 -5.438 1.00 0.00 N ATOM 871 CA PHE A 55 7.059 1.698 -4.259 1.00 0.00 C ATOM 872 C PHE A 55 8.164 2.676 -4.648 1.00 0.00 C ATOM 873 O PHE A 55 8.370 3.692 -3.984 1.00 0.00 O ATOM 874 CB PHE A 55 7.655 0.517 -3.490 1.00 0.00 C ATOM 875 CG PHE A 55 6.733 -0.047 -2.448 1.00 0.00 C ATOM 876 CD1 PHE A 55 5.846 -1.064 -2.765 1.00 0.00 C ATOM 877 CD2 PHE A 55 6.752 0.439 -1.150 1.00 0.00 C ATOM 878 CE1 PHE A 55 4.996 -1.584 -1.808 1.00 0.00 C ATOM 879 CE2 PHE A 55 5.905 -0.078 -0.189 1.00 0.00 C ATOM 880 CZ PHE A 55 5.026 -1.091 -0.518 1.00 0.00 C ATOM 0 H PHE A 55 6.395 0.217 -5.586 1.00 0.00 H new ATOM 0 HA PHE A 55 6.347 2.218 -3.618 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.917 -0.271 -4.196 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.580 0.836 -3.010 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.819 -1.454 -3.772 1.00 0.00 H new ATOM 0 HD2 PHE A 55 7.437 1.231 -0.887 1.00 0.00 H new ATOM 0 HE1 PHE A 55 4.309 -2.375 -2.068 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.930 0.310 0.819 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.363 -1.497 0.232 1.00 0.00 H new ATOM 890 N ARG A 56 8.872 2.360 -5.728 1.00 0.00 N ATOM 891 CA ARG A 56 9.957 3.209 -6.205 1.00 0.00 C ATOM 892 C ARG A 56 9.416 4.527 -6.752 1.00 0.00 C ATOM 893 O ARG A 56 9.824 5.604 -6.321 1.00 0.00 O ATOM 894 CB ARG A 56 10.760 2.486 -7.287 1.00 0.00 C ATOM 895 CG ARG A 56 11.809 3.361 -7.954 1.00 0.00 C ATOM 896 CD ARG A 56 12.544 2.611 -9.054 1.00 0.00 C ATOM 897 NE ARG A 56 13.053 3.510 -10.085 1.00 0.00 N ATOM 898 CZ ARG A 56 12.274 4.167 -10.937 1.00 0.00 C ATOM 899 NH1 ARG A 56 10.957 4.025 -10.881 1.00 0.00 N ATOM 900 NH2 ARG A 56 12.812 4.968 -11.848 1.00 0.00 N ATOM 0 H ARG A 56 8.714 1.523 -6.289 1.00 0.00 H new ATOM 0 HA ARG A 56 10.612 3.428 -5.361 1.00 0.00 H new ATOM 0 HB2 ARG A 56 11.250 1.619 -6.845 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.074 2.112 -8.047 1.00 0.00 H new ATOM 0 HG2 ARG A 56 11.332 4.247 -8.373 1.00 0.00 H new ATOM 0 HG3 ARG A 56 12.524 3.706 -7.207 1.00 0.00 H new ATOM 0 HD2 ARG A 56 13.373 2.052 -8.620 1.00 0.00 H new ATOM 0 HD3 ARG A 56 11.871 1.883 -9.508 1.00 0.00 H new ATOM 0 HE ARG A 56 14.062 3.641 -10.155 1.00 0.00 H new ATOM 0 HH11 ARG A 56 10.540 3.410 -10.182 1.00 0.00 H new ATOM 0 HH12 ARG A 56 10.361 4.531 -11.536 1.00 0.00 H new ATOM 0 HH21 ARG A 56 13.825 5.080 -11.895 1.00 0.00 H new ATOM 0 HH22 ARG A 56 12.213 5.472 -12.502 1.00 0.00 H new ATOM 914 N ASN A 57 8.495 4.431 -7.706 1.00 0.00 N ATOM 915 CA ASN A 57 7.899 5.615 -8.314 1.00 0.00 C ATOM 916 C ASN A 57 7.417 6.592 -7.245 1.00 0.00 C ATOM 917 O ASN A 57 7.711 7.786 -7.301 1.00 0.00 O ATOM 918 CB ASN A 57 6.732 5.217 -9.220 1.00 0.00 C ATOM 919 CG ASN A 57 6.024 6.419 -9.814 1.00 0.00 C ATOM 920 OD1 ASN A 57 6.524 7.542 -9.749 1.00 0.00 O ATOM 921 ND2 ASN A 57 4.854 6.188 -10.397 1.00 0.00 N ATOM 0 H ASN A 57 8.146 3.546 -8.074 1.00 0.00 H new ATOM 0 HA ASN A 57 8.664 6.108 -8.914 1.00 0.00 H new ATOM 0 HB2 ASN A 57 7.101 4.582 -10.025 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.018 4.624 -8.648 1.00 0.00 H new ATOM 0 HD21 ASN A 57 4.331 6.958 -10.814 1.00 0.00 H new ATOM 0 HD22 ASN A 57 4.478 5.240 -10.428 1.00 0.00 H new ATOM 928 N THR A 58 6.675 6.075 -6.271 1.00 0.00 N ATOM 929 CA THR A 58 6.152 6.900 -5.189 1.00 0.00 C ATOM 930 C THR A 58 7.267 7.355 -4.256 1.00 0.00 C ATOM 931 O THR A 58 7.491 8.553 -4.077 1.00 0.00 O ATOM 932 CB THR A 58 5.089 6.144 -4.370 1.00 0.00 C ATOM 933 OG1 THR A 58 4.050 5.669 -5.234 1.00 0.00 O ATOM 934 CG2 THR A 58 4.492 7.042 -3.297 1.00 0.00 C ATOM 0 H THR A 58 6.423 5.089 -6.209 1.00 0.00 H new ATOM 0 HA THR A 58 5.691 7.773 -5.652 1.00 0.00 H new ATOM 0 HB THR A 58 5.573 5.296 -3.884 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.341 4.842 -5.671 1.00 0.00 H new ATOM 0 HG21 THR A 58 3.744 6.486 -2.732 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.280 7.377 -2.623 1.00 0.00 H new ATOM 0 HG23 THR A 58 4.023 7.907 -3.766 1.00 0.00 H new ATOM 942 N LEU A 59 7.966 6.393 -3.663 1.00 0.00 N ATOM 943 CA LEU A 59 9.061 6.695 -2.748 1.00 0.00 C ATOM 944 C LEU A 59 9.988 7.752 -3.338 1.00 0.00 C ATOM 945 O LEU A 59 10.173 8.824 -2.761 1.00 0.00 O ATOM 946 CB LEU A 59 9.852 5.425 -2.430 1.00 0.00 C ATOM 947 CG LEU A 59 11.066 5.601 -1.517 1.00 0.00 C ATOM 948 CD1 LEU A 59 10.624 5.850 -0.084 1.00 0.00 C ATOM 949 CD2 LEU A 59 11.972 4.381 -1.594 1.00 0.00 C ATOM 0 H LEU A 59 7.794 5.397 -3.800 1.00 0.00 H new ATOM 0 HA LEU A 59 8.633 7.088 -1.826 1.00 0.00 H new ATOM 0 HB2 LEU A 59 9.176 4.706 -1.967 1.00 0.00 H new ATOM 0 HB3 LEU A 59 10.189 4.986 -3.369 1.00 0.00 H new ATOM 0 HG LEU A 59 11.630 6.469 -1.857 1.00 0.00 H new ATOM 0 HD11 LEU A 59 11.501 5.973 0.551 1.00 0.00 H new ATOM 0 HD12 LEU A 59 10.016 6.754 -0.042 1.00 0.00 H new ATOM 0 HD13 LEU A 59 10.037 5.002 0.268 1.00 0.00 H new ATOM 0 HD21 LEU A 59 12.831 4.524 -0.938 1.00 0.00 H new ATOM 0 HD22 LEU A 59 11.418 3.496 -1.280 1.00 0.00 H new ATOM 0 HD23 LEU A 59 12.317 4.248 -2.619 1.00 0.00 H new