USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 325 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 31 MET CE :methyl -130:sc= -0.602 (180deg=-2.3) USER MOD Set 1.2: A 53 MET CE :methyl -122:sc= -0.112 (180deg=-1.71!) USER MOD Set 2.1: A 21 MET CE :methyl -157:sc= -7.34! (180deg=-11.1!) USER MOD Set 2.2: A 47 MET CE :methyl 158:sc= -3.71 (180deg=-5.5!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 162:sc= -0.0681 (180deg=-0.404) USER MOD Single : A 27 GLN : amide:sc= -0.124 X(o=-0.12,f=-0.17) USER MOD Single : A 29 THR OG1 : rot -19:sc= 0.199 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -9.99! C(o=-10!,f=-15!) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 ASN : amide:sc= -2.62 K(o=-2.6,f=-0.63) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 210 N ALA A 18 16.473 3.366 3.390 1.00 0.00 N ATOM 211 CA ALA A 18 15.453 4.189 4.029 1.00 0.00 C ATOM 212 C ALA A 18 14.773 5.105 3.017 1.00 0.00 C ATOM 213 O ALA A 18 13.555 5.060 2.846 1.00 0.00 O ATOM 214 CB ALA A 18 16.065 5.007 5.157 1.00 0.00 C ATOM 0 HA ALA A 18 14.695 3.526 4.446 1.00 0.00 H new ATOM 0 HB1 ALA A 18 15.292 5.617 5.625 1.00 0.00 H new ATOM 0 HB2 ALA A 18 16.498 4.336 5.900 1.00 0.00 H new ATOM 0 HB3 ALA A 18 16.844 5.655 4.755 1.00 0.00 H new ATOM 220 N TRP A 19 15.567 5.934 2.350 1.00 0.00 N ATOM 221 CA TRP A 19 15.041 6.862 1.355 1.00 0.00 C ATOM 222 C TRP A 19 14.418 6.109 0.185 1.00 0.00 C ATOM 223 O TRP A 19 13.415 6.544 -0.381 1.00 0.00 O ATOM 224 CB TRP A 19 16.151 7.785 0.851 1.00 0.00 C ATOM 225 CG TRP A 19 17.015 7.156 -0.200 1.00 0.00 C ATOM 226 CD1 TRP A 19 18.289 6.690 -0.042 1.00 0.00 C ATOM 227 CD2 TRP A 19 16.668 6.926 -1.570 1.00 0.00 C ATOM 228 NE1 TRP A 19 18.755 6.184 -1.232 1.00 0.00 N ATOM 229 CE2 TRP A 19 17.780 6.317 -2.184 1.00 0.00 C ATOM 230 CE3 TRP A 19 15.527 7.174 -2.337 1.00 0.00 C ATOM 231 CZ2 TRP A 19 17.781 5.954 -3.528 1.00 0.00 C ATOM 232 CZ3 TRP A 19 15.530 6.813 -3.671 1.00 0.00 C ATOM 233 CH2 TRP A 19 16.650 6.208 -4.256 1.00 0.00 C ATOM 0 H TRP A 19 16.578 5.983 2.480 1.00 0.00 H new ATOM 0 HA TRP A 19 14.266 7.464 1.829 1.00 0.00 H new ATOM 0 HB2 TRP A 19 15.703 8.693 0.447 1.00 0.00 H new ATOM 0 HB3 TRP A 19 16.775 8.084 1.693 1.00 0.00 H new ATOM 0 HD1 TRP A 19 18.848 6.715 0.882 1.00 0.00 H new ATOM 0 HE1 TRP A 19 19.678 5.776 -1.382 1.00 0.00 H new ATOM 0 HE3 TRP A 19 14.658 7.639 -1.895 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 18.644 5.488 -3.980 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 14.653 7.001 -4.273 1.00 0.00 H new ATOM 0 HH2 TRP A 19 16.621 5.937 -5.301 1.00 0.00 H new ATOM 244 N ILE A 20 15.018 4.978 -0.172 1.00 0.00 N ATOM 245 CA ILE A 20 14.520 4.165 -1.275 1.00 0.00 C ATOM 246 C ILE A 20 13.113 3.653 -0.988 1.00 0.00 C ATOM 247 O ILE A 20 12.245 3.673 -1.861 1.00 0.00 O ATOM 248 CB ILE A 20 15.444 2.965 -1.551 1.00 0.00 C ATOM 249 CG1 ILE A 20 16.809 3.447 -2.047 1.00 0.00 C ATOM 250 CG2 ILE A 20 14.807 2.028 -2.566 1.00 0.00 C ATOM 251 CD1 ILE A 20 17.813 2.331 -2.236 1.00 0.00 C ATOM 0 H ILE A 20 15.849 4.604 0.286 1.00 0.00 H new ATOM 0 HA ILE A 20 14.498 4.807 -2.156 1.00 0.00 H new ATOM 0 HB ILE A 20 15.589 2.417 -0.620 1.00 0.00 H new ATOM 0 HG12 ILE A 20 16.678 3.971 -2.994 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.210 4.169 -1.336 1.00 0.00 H new ATOM 0 HG21 ILE A 20 15.473 1.185 -2.750 1.00 0.00 H new ATOM 0 HG22 ILE A 20 13.857 1.662 -2.177 1.00 0.00 H new ATOM 0 HG23 ILE A 20 14.635 2.565 -3.499 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.757 2.747 -2.589 1.00 0.00 H new ATOM 0 HD12 ILE A 20 17.974 1.821 -1.286 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.433 1.620 -2.970 1.00 0.00 H new ATOM 263 N MET A 21 12.894 3.197 0.240 1.00 0.00 N ATOM 264 CA MET A 21 11.590 2.682 0.643 1.00 0.00 C ATOM 265 C MET A 21 10.466 3.547 0.079 1.00 0.00 C ATOM 266 O MET A 21 9.441 3.034 -0.368 1.00 0.00 O ATOM 267 CB MET A 21 11.489 2.626 2.168 1.00 0.00 C ATOM 268 CG MET A 21 10.101 2.266 2.673 1.00 0.00 C ATOM 269 SD MET A 21 9.874 0.488 2.873 1.00 0.00 S ATOM 270 CE MET A 21 10.136 -0.077 1.193 1.00 0.00 C ATOM 0 H MET A 21 13.602 3.173 0.974 1.00 0.00 H new ATOM 0 HA MET A 21 11.486 1.674 0.242 1.00 0.00 H new ATOM 0 HB2 MET A 21 12.204 1.895 2.545 1.00 0.00 H new ATOM 0 HB3 MET A 21 11.776 3.594 2.579 1.00 0.00 H new ATOM 0 HG2 MET A 21 9.927 2.760 3.629 1.00 0.00 H new ATOM 0 HG3 MET A 21 9.355 2.648 1.976 1.00 0.00 H new ATOM 0 HE1 MET A 21 9.649 -1.042 1.054 1.00 0.00 H new ATOM 0 HE2 MET A 21 9.714 0.647 0.496 1.00 0.00 H new ATOM 0 HE3 MET A 21 11.205 -0.179 1.006 1.00 0.00 H new ATOM 280 N SER A 22 10.667 4.860 0.103 1.00 0.00 N ATOM 281 CA SER A 22 9.669 5.796 -0.403 1.00 0.00 C ATOM 282 C SER A 22 9.351 5.511 -1.867 1.00 0.00 C ATOM 283 O SER A 22 8.187 5.472 -2.265 1.00 0.00 O ATOM 284 CB SER A 22 10.163 7.235 -0.246 1.00 0.00 C ATOM 285 OG SER A 22 9.311 8.143 -0.922 1.00 0.00 O ATOM 0 H SER A 22 11.512 5.300 0.467 1.00 0.00 H new ATOM 0 HA SER A 22 8.757 5.668 0.180 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.209 7.494 0.812 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.176 7.320 -0.639 1.00 0.00 H new ATOM 0 HG SER A 22 9.647 9.056 -0.805 1.00 0.00 H new ATOM 291 N ARG A 23 10.395 5.314 -2.666 1.00 0.00 N ATOM 292 CA ARG A 23 10.229 5.035 -4.087 1.00 0.00 C ATOM 293 C ARG A 23 9.085 4.051 -4.317 1.00 0.00 C ATOM 294 O ARG A 23 8.163 4.324 -5.086 1.00 0.00 O ATOM 295 CB ARG A 23 11.525 4.473 -4.673 1.00 0.00 C ATOM 296 CG ARG A 23 12.629 5.508 -4.814 1.00 0.00 C ATOM 297 CD ARG A 23 13.626 5.116 -5.893 1.00 0.00 C ATOM 298 NE ARG A 23 13.226 5.601 -7.211 1.00 0.00 N ATOM 299 CZ ARG A 23 13.831 5.248 -8.339 1.00 0.00 C ATOM 300 NH1 ARG A 23 14.859 4.410 -8.310 1.00 0.00 N ATOM 301 NH2 ARG A 23 13.409 5.732 -9.500 1.00 0.00 N ATOM 0 H ARG A 23 11.365 5.343 -2.353 1.00 0.00 H new ATOM 0 HA ARG A 23 9.987 5.971 -4.590 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.879 3.661 -4.038 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.315 4.043 -5.652 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.192 6.477 -5.056 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.147 5.621 -3.862 1.00 0.00 H new ATOM 0 HD2 ARG A 23 14.608 5.517 -5.642 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.722 4.031 -5.920 1.00 0.00 H new ATOM 0 HE ARG A 23 12.438 6.247 -7.268 1.00 0.00 H new ATOM 0 HH11 ARG A 23 15.186 4.035 -7.420 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.322 4.140 -9.178 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.619 6.376 -9.527 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.875 5.460 -10.366 1.00 0.00 H new ATOM 315 N LEU A 24 9.153 2.906 -3.646 1.00 0.00 N ATOM 316 CA LEU A 24 8.123 1.881 -3.778 1.00 0.00 C ATOM 317 C LEU A 24 6.767 2.409 -3.321 1.00 0.00 C ATOM 318 O LEU A 24 5.741 2.129 -3.940 1.00 0.00 O ATOM 319 CB LEU A 24 8.502 0.643 -2.963 1.00 0.00 C ATOM 320 CG LEU A 24 9.849 0.003 -3.303 1.00 0.00 C ATOM 321 CD1 LEU A 24 10.065 -1.256 -2.477 1.00 0.00 C ATOM 322 CD2 LEU A 24 9.930 -0.312 -4.789 1.00 0.00 C ATOM 0 H LEU A 24 9.909 2.664 -3.006 1.00 0.00 H new ATOM 0 HA LEU A 24 8.049 1.608 -4.831 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.508 0.915 -1.907 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.722 -0.107 -3.095 1.00 0.00 H new ATOM 0 HG LEU A 24 10.639 0.713 -3.059 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.028 -1.698 -2.732 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.052 -1.002 -1.417 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.270 -1.971 -2.689 1.00 0.00 H new ATOM 0 HD21 LEU A 24 10.895 -0.767 -5.012 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.132 -1.004 -5.058 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.821 0.609 -5.363 1.00 0.00 H new ATOM 334 N ILE A 25 6.772 3.175 -2.235 1.00 0.00 N ATOM 335 CA ILE A 25 5.542 3.744 -1.697 1.00 0.00 C ATOM 336 C ILE A 25 4.848 4.626 -2.730 1.00 0.00 C ATOM 337 O ILE A 25 3.657 4.468 -2.997 1.00 0.00 O ATOM 338 CB ILE A 25 5.814 4.575 -0.429 1.00 0.00 C ATOM 339 CG1 ILE A 25 6.603 3.748 0.589 1.00 0.00 C ATOM 340 CG2 ILE A 25 4.506 5.061 0.176 1.00 0.00 C ATOM 341 CD1 ILE A 25 5.729 2.899 1.485 1.00 0.00 C ATOM 0 H ILE A 25 7.613 3.416 -1.711 1.00 0.00 H new ATOM 0 HA ILE A 25 4.892 2.907 -1.441 1.00 0.00 H new ATOM 0 HB ILE A 25 6.410 5.445 -0.703 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.301 3.101 0.057 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.199 4.420 1.207 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.715 5.647 1.071 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.978 5.681 -0.549 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.886 4.204 0.439 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.355 2.340 2.181 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.049 3.541 2.044 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.152 2.202 0.877 1.00 0.00 H new ATOM 353 N LYS A 26 5.601 5.555 -3.308 1.00 0.00 N ATOM 354 CA LYS A 26 5.061 6.462 -4.314 1.00 0.00 C ATOM 355 C LYS A 26 4.133 5.721 -5.272 1.00 0.00 C ATOM 356 O LYS A 26 2.963 6.074 -5.413 1.00 0.00 O ATOM 357 CB LYS A 26 6.197 7.124 -5.098 1.00 0.00 C ATOM 358 CG LYS A 26 5.773 8.380 -5.839 1.00 0.00 C ATOM 359 CD LYS A 26 6.723 8.700 -6.981 1.00 0.00 C ATOM 360 CE LYS A 26 6.474 10.093 -7.539 1.00 0.00 C ATOM 361 NZ LYS A 26 6.778 11.153 -6.539 1.00 0.00 N ATOM 0 H LYS A 26 6.588 5.700 -3.097 1.00 0.00 H new ATOM 0 HA LYS A 26 4.486 7.232 -3.800 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.005 7.373 -4.410 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.598 6.407 -5.815 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.764 8.250 -6.229 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.741 9.220 -5.145 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.753 8.626 -6.631 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.602 7.962 -7.774 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.089 10.244 -8.427 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.434 10.178 -7.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.894 12.065 -7.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.996 11.221 -5.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.656 10.914 -6.036 1.00 0.00 H new ATOM 375 N GLN A 27 4.663 4.692 -5.925 1.00 0.00 N ATOM 376 CA GLN A 27 3.881 3.902 -6.869 1.00 0.00 C ATOM 377 C GLN A 27 2.496 3.600 -6.308 1.00 0.00 C ATOM 378 O GLN A 27 1.512 3.554 -7.048 1.00 0.00 O ATOM 379 CB GLN A 27 4.608 2.596 -7.198 1.00 0.00 C ATOM 380 CG GLN A 27 5.939 2.801 -7.902 1.00 0.00 C ATOM 381 CD GLN A 27 5.792 3.517 -9.230 1.00 0.00 C ATOM 382 OE1 GLN A 27 5.902 4.741 -9.304 1.00 0.00 O ATOM 383 NE2 GLN A 27 5.543 2.756 -10.289 1.00 0.00 N ATOM 0 H GLN A 27 5.630 4.386 -5.818 1.00 0.00 H new ATOM 0 HA GLN A 27 3.764 4.484 -7.783 1.00 0.00 H new ATOM 0 HB2 GLN A 27 4.776 2.041 -6.275 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.965 1.980 -7.827 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.603 3.375 -7.256 1.00 0.00 H new ATOM 0 HG3 GLN A 27 6.412 1.833 -8.066 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.460 1.745 -10.182 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.435 3.182 -11.209 1.00 0.00 H new ATOM 392 N LEU A 28 2.425 3.393 -4.998 1.00 0.00 N ATOM 393 CA LEU A 28 1.159 3.094 -4.337 1.00 0.00 C ATOM 394 C LEU A 28 0.383 4.374 -4.045 1.00 0.00 C ATOM 395 O LEU A 28 -0.831 4.436 -4.243 1.00 0.00 O ATOM 396 CB LEU A 28 1.408 2.327 -3.037 1.00 0.00 C ATOM 397 CG LEU A 28 1.445 0.803 -3.154 1.00 0.00 C ATOM 398 CD1 LEU A 28 2.628 0.361 -4.002 1.00 0.00 C ATOM 399 CD2 LEU A 28 1.507 0.164 -1.774 1.00 0.00 C ATOM 0 H LEU A 28 3.229 3.427 -4.372 1.00 0.00 H new ATOM 0 HA LEU A 28 0.564 2.475 -5.008 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.356 2.662 -2.617 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.629 2.598 -2.324 1.00 0.00 H new ATOM 0 HG LEU A 28 0.529 0.473 -3.645 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.638 -0.727 -4.074 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.541 0.790 -5.000 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.554 0.702 -3.540 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.533 -0.921 -1.876 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.405 0.501 -1.257 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.627 0.454 -1.199 1.00 0.00 H new ATOM 411 N THR A 29 1.091 5.396 -3.574 1.00 0.00 N ATOM 412 CA THR A 29 0.469 6.675 -3.256 1.00 0.00 C ATOM 413 C THR A 29 -0.291 7.230 -4.455 1.00 0.00 C ATOM 414 O THR A 29 -1.228 8.014 -4.300 1.00 0.00 O ATOM 415 CB THR A 29 1.514 7.710 -2.800 1.00 0.00 C ATOM 416 OG1 THR A 29 2.396 8.026 -3.883 1.00 0.00 O ATOM 417 CG2 THR A 29 2.319 7.184 -1.621 1.00 0.00 C ATOM 0 H THR A 29 2.096 5.362 -3.404 1.00 0.00 H new ATOM 0 HA THR A 29 -0.230 6.492 -2.440 1.00 0.00 H new ATOM 0 HB THR A 29 0.987 8.611 -2.486 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.349 7.319 -4.560 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.051 7.933 -1.317 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.649 6.973 -0.788 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.836 6.269 -1.912 1.00 0.00 H new ATOM 425 N ASP A 30 0.118 6.820 -5.650 1.00 0.00 N ATOM 426 CA ASP A 30 -0.526 7.275 -6.877 1.00 0.00 C ATOM 427 C ASP A 30 -1.764 6.440 -7.184 1.00 0.00 C ATOM 428 O ASP A 30 -2.725 6.930 -7.776 1.00 0.00 O ATOM 429 CB ASP A 30 0.455 7.206 -8.049 1.00 0.00 C ATOM 430 CG ASP A 30 -0.107 7.830 -9.311 1.00 0.00 C ATOM 431 OD1 ASP A 30 -0.994 7.211 -9.935 1.00 0.00 O ATOM 432 OD2 ASP A 30 0.342 8.937 -9.677 1.00 0.00 O ATOM 0 H ASP A 30 0.893 6.173 -5.796 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.836 8.310 -6.733 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.379 7.715 -7.776 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.710 6.165 -8.245 1.00 0.00 H new ATOM 437 N MET A 31 -1.734 5.175 -6.777 1.00 0.00 N ATOM 438 CA MET A 31 -2.855 4.271 -7.009 1.00 0.00 C ATOM 439 C MET A 31 -4.079 4.707 -6.210 1.00 0.00 C ATOM 440 O MET A 31 -5.099 5.091 -6.780 1.00 0.00 O ATOM 441 CB MET A 31 -2.469 2.839 -6.632 1.00 0.00 C ATOM 442 CG MET A 31 -1.657 2.127 -7.702 1.00 0.00 C ATOM 443 SD MET A 31 -1.397 0.382 -7.330 1.00 0.00 S ATOM 444 CE MET A 31 0.383 0.338 -7.141 1.00 0.00 C ATOM 0 H MET A 31 -0.946 4.753 -6.285 1.00 0.00 H new ATOM 0 HA MET A 31 -3.104 4.305 -8.070 1.00 0.00 H new ATOM 0 HB2 MET A 31 -1.896 2.858 -5.705 1.00 0.00 H new ATOM 0 HB3 MET A 31 -3.376 2.267 -6.435 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.168 2.218 -8.661 1.00 0.00 H new ATOM 0 HG3 MET A 31 -0.691 2.620 -7.807 1.00 0.00 H new ATOM 0 HE1 MET A 31 0.793 -0.471 -7.746 1.00 0.00 H new ATOM 0 HE2 MET A 31 0.807 1.287 -7.469 1.00 0.00 H new ATOM 0 HE3 MET A 31 0.634 0.171 -6.093 1.00 0.00 H new ATOM 454 N GLY A 32 -3.969 4.645 -4.886 1.00 0.00 N ATOM 455 CA GLY A 32 -5.075 5.036 -4.031 1.00 0.00 C ATOM 456 C GLY A 32 -4.897 4.564 -2.602 1.00 0.00 C ATOM 457 O GLY A 32 -5.873 4.265 -1.914 1.00 0.00 O ATOM 0 H GLY A 32 -3.134 4.331 -4.391 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.173 6.122 -4.042 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.003 4.628 -4.432 1.00 0.00 H new ATOM 461 N PHE A 33 -3.648 4.495 -2.154 1.00 0.00 N ATOM 462 CA PHE A 33 -3.346 4.053 -0.797 1.00 0.00 C ATOM 463 C PHE A 33 -2.300 4.957 -0.151 1.00 0.00 C ATOM 464 O PHE A 33 -1.347 5.402 -0.790 1.00 0.00 O ATOM 465 CB PHE A 33 -2.848 2.606 -0.809 1.00 0.00 C ATOM 466 CG PHE A 33 -3.524 1.748 -1.839 1.00 0.00 C ATOM 467 CD1 PHE A 33 -4.871 1.440 -1.728 1.00 0.00 C ATOM 468 CD2 PHE A 33 -2.814 1.249 -2.919 1.00 0.00 C ATOM 469 CE1 PHE A 33 -5.495 0.650 -2.675 1.00 0.00 C ATOM 470 CE2 PHE A 33 -3.433 0.458 -3.869 1.00 0.00 C ATOM 471 CZ PHE A 33 -4.775 0.159 -3.747 1.00 0.00 C ATOM 0 H PHE A 33 -2.829 4.739 -2.710 1.00 0.00 H new ATOM 0 HA PHE A 33 -4.263 4.110 -0.210 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.774 2.602 -0.993 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -3.005 2.168 0.177 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -5.439 1.822 -0.892 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.764 1.481 -3.020 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -6.545 0.417 -2.577 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -2.867 0.075 -4.705 1.00 0.00 H new ATOM 0 HZ PHE A 33 -5.261 -0.458 -4.488 1.00 0.00 H new ATOM 481 N PRO A 34 -2.483 5.237 1.148 1.00 0.00 N ATOM 482 CA PRO A 34 -1.566 6.090 1.910 1.00 0.00 C ATOM 483 C PRO A 34 -0.214 5.426 2.142 1.00 0.00 C ATOM 484 O PRO A 34 -0.092 4.203 2.074 1.00 0.00 O ATOM 485 CB PRO A 34 -2.296 6.296 3.240 1.00 0.00 C ATOM 486 CG PRO A 34 -3.185 5.108 3.372 1.00 0.00 C ATOM 487 CD PRO A 34 -3.597 4.741 1.973 1.00 0.00 C ATOM 0 HA PRO A 34 -1.340 7.017 1.384 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -1.594 6.359 4.071 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.871 7.222 3.237 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.663 4.282 3.854 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -4.055 5.338 3.987 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -3.731 3.665 1.863 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.542 5.209 1.696 1.00 0.00 H new ATOM 495 N ARG A 35 0.801 6.240 2.418 1.00 0.00 N ATOM 496 CA ARG A 35 2.145 5.730 2.659 1.00 0.00 C ATOM 497 C ARG A 35 2.209 4.972 3.982 1.00 0.00 C ATOM 498 O ARG A 35 3.002 4.044 4.138 1.00 0.00 O ATOM 499 CB ARG A 35 3.155 6.879 2.668 1.00 0.00 C ATOM 500 CG ARG A 35 2.995 7.821 3.850 1.00 0.00 C ATOM 501 CD ARG A 35 2.042 8.962 3.528 1.00 0.00 C ATOM 502 NE ARG A 35 2.271 10.124 4.382 1.00 0.00 N ATOM 503 CZ ARG A 35 3.385 10.848 4.355 1.00 0.00 C ATOM 504 NH1 ARG A 35 4.366 10.530 3.521 1.00 0.00 N ATOM 505 NH2 ARG A 35 3.519 11.892 5.162 1.00 0.00 N ATOM 0 H ARG A 35 0.717 7.255 2.480 1.00 0.00 H new ATOM 0 HA ARG A 35 2.396 5.041 1.852 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.163 6.465 2.678 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.053 7.448 1.744 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.622 7.266 4.711 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.968 8.226 4.128 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.162 9.250 2.484 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.014 8.621 3.649 1.00 0.00 H new ATOM 0 HE ARG A 35 1.536 10.395 5.035 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.266 9.728 2.898 1.00 0.00 H new ATOM 0 HH12 ARG A 35 5.220 11.087 3.502 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.766 12.140 5.804 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.375 12.447 5.140 1.00 0.00 H new ATOM 519 N GLU A 36 1.370 5.374 4.931 1.00 0.00 N ATOM 520 CA GLU A 36 1.333 4.733 6.240 1.00 0.00 C ATOM 521 C GLU A 36 1.435 3.217 6.106 1.00 0.00 C ATOM 522 O GLU A 36 2.404 2.594 6.542 1.00 0.00 O ATOM 523 CB GLU A 36 0.046 5.106 6.979 1.00 0.00 C ATOM 524 CG GLU A 36 0.211 6.271 7.940 1.00 0.00 C ATOM 525 CD GLU A 36 1.264 6.009 8.999 1.00 0.00 C ATOM 526 OE1 GLU A 36 0.975 5.254 9.951 1.00 0.00 O ATOM 527 OE2 GLU A 36 2.379 6.559 8.875 1.00 0.00 O ATOM 0 H GLU A 36 0.707 6.141 4.818 1.00 0.00 H new ATOM 0 HA GLU A 36 2.189 5.088 6.814 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.723 5.355 6.248 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.310 4.237 7.533 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.481 7.165 7.378 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -0.744 6.475 8.425 1.00 0.00 H new ATOM 534 N PRO A 37 0.412 2.607 5.490 1.00 0.00 N ATOM 535 CA PRO A 37 0.362 1.157 5.284 1.00 0.00 C ATOM 536 C PRO A 37 1.389 0.681 4.262 1.00 0.00 C ATOM 537 O PRO A 37 2.130 -0.270 4.509 1.00 0.00 O ATOM 538 CB PRO A 37 -1.058 0.921 4.764 1.00 0.00 C ATOM 539 CG PRO A 37 -1.453 2.214 4.139 1.00 0.00 C ATOM 540 CD PRO A 37 -0.776 3.288 4.945 1.00 0.00 C ATOM 0 HA PRO A 37 0.593 0.608 6.197 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.084 0.107 4.040 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -1.736 0.649 5.573 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -1.141 2.254 3.095 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -2.536 2.340 4.153 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -0.501 4.142 4.326 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -1.423 3.664 5.738 1.00 0.00 H new ATOM 548 N ALA A 38 1.427 1.348 3.113 1.00 0.00 N ATOM 549 CA ALA A 38 2.365 0.995 2.055 1.00 0.00 C ATOM 550 C ALA A 38 3.777 0.827 2.607 1.00 0.00 C ATOM 551 O ALA A 38 4.619 0.174 1.991 1.00 0.00 O ATOM 552 CB ALA A 38 2.347 2.050 0.959 1.00 0.00 C ATOM 0 H ALA A 38 0.819 2.136 2.891 1.00 0.00 H new ATOM 0 HA ALA A 38 2.053 0.041 1.630 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.052 1.773 0.176 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.344 2.119 0.537 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.631 3.015 1.378 1.00 0.00 H new ATOM 558 N GLU A 39 4.028 1.420 3.770 1.00 0.00 N ATOM 559 CA GLU A 39 5.339 1.336 4.402 1.00 0.00 C ATOM 560 C GLU A 39 5.430 0.110 5.306 1.00 0.00 C ATOM 561 O GLU A 39 6.391 -0.655 5.237 1.00 0.00 O ATOM 562 CB GLU A 39 5.621 2.603 5.212 1.00 0.00 C ATOM 563 CG GLU A 39 6.896 2.528 6.035 1.00 0.00 C ATOM 564 CD GLU A 39 7.516 3.891 6.275 1.00 0.00 C ATOM 565 OE1 GLU A 39 6.981 4.648 7.111 1.00 0.00 O ATOM 566 OE2 GLU A 39 8.538 4.199 5.626 1.00 0.00 O ATOM 0 H GLU A 39 3.341 1.963 4.293 1.00 0.00 H new ATOM 0 HA GLU A 39 6.088 1.242 3.616 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.687 3.452 4.532 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.779 2.793 5.878 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.678 2.058 6.994 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.617 1.890 5.524 1.00 0.00 H new ATOM 573 N GLU A 40 4.421 -0.069 6.154 1.00 0.00 N ATOM 574 CA GLU A 40 4.388 -1.200 7.073 1.00 0.00 C ATOM 575 C GLU A 40 4.317 -2.519 6.309 1.00 0.00 C ATOM 576 O GLU A 40 5.046 -3.464 6.611 1.00 0.00 O ATOM 577 CB GLU A 40 3.192 -1.082 8.020 1.00 0.00 C ATOM 578 CG GLU A 40 1.930 -1.746 7.493 1.00 0.00 C ATOM 579 CD GLU A 40 0.767 -1.636 8.459 1.00 0.00 C ATOM 580 OE1 GLU A 40 0.013 -0.645 8.371 1.00 0.00 O ATOM 581 OE2 GLU A 40 0.610 -2.543 9.302 1.00 0.00 O ATOM 0 H GLU A 40 3.617 0.555 6.223 1.00 0.00 H new ATOM 0 HA GLU A 40 5.308 -1.187 7.658 1.00 0.00 H new ATOM 0 HB2 GLU A 40 3.454 -1.528 8.979 1.00 0.00 H new ATOM 0 HB3 GLU A 40 2.988 -0.027 8.204 1.00 0.00 H new ATOM 0 HG2 GLU A 40 1.653 -1.289 6.543 1.00 0.00 H new ATOM 0 HG3 GLU A 40 2.134 -2.798 7.293 1.00 0.00 H new ATOM 588 N ALA A 41 3.434 -2.576 5.317 1.00 0.00 N ATOM 589 CA ALA A 41 3.269 -3.777 4.509 1.00 0.00 C ATOM 590 C ALA A 41 4.575 -4.161 3.822 1.00 0.00 C ATOM 591 O ALA A 41 5.133 -5.229 4.079 1.00 0.00 O ATOM 592 CB ALA A 41 2.169 -3.572 3.478 1.00 0.00 C ATOM 0 H ALA A 41 2.822 -1.804 5.054 1.00 0.00 H new ATOM 0 HA ALA A 41 2.984 -4.594 5.172 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.056 -4.477 2.881 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.230 -3.353 3.986 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.432 -2.738 2.827 1.00 0.00 H new ATOM 598 N LEU A 42 5.058 -3.285 2.948 1.00 0.00 N ATOM 599 CA LEU A 42 6.300 -3.533 2.224 1.00 0.00 C ATOM 600 C LEU A 42 7.298 -4.287 3.096 1.00 0.00 C ATOM 601 O LEU A 42 7.724 -5.392 2.758 1.00 0.00 O ATOM 602 CB LEU A 42 6.912 -2.212 1.754 1.00 0.00 C ATOM 603 CG LEU A 42 6.436 -1.697 0.395 1.00 0.00 C ATOM 604 CD1 LEU A 42 6.757 -0.218 0.243 1.00 0.00 C ATOM 605 CD2 LEU A 42 7.068 -2.501 -0.731 1.00 0.00 C ATOM 0 H LEU A 42 4.609 -2.397 2.724 1.00 0.00 H new ATOM 0 HA LEU A 42 6.068 -4.149 1.355 1.00 0.00 H new ATOM 0 HB2 LEU A 42 6.700 -1.450 2.504 1.00 0.00 H new ATOM 0 HB3 LEU A 42 7.995 -2.330 1.716 1.00 0.00 H new ATOM 0 HG LEU A 42 5.354 -1.820 0.339 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.411 0.131 -0.730 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.256 0.346 1.030 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.834 -0.070 0.320 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.718 -2.121 -1.691 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.153 -2.410 -0.679 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.787 -3.549 -0.632 1.00 0.00 H new ATOM 617 N LYS A 43 7.667 -3.685 4.221 1.00 0.00 N ATOM 618 CA LYS A 43 8.612 -4.300 5.145 1.00 0.00 C ATOM 619 C LYS A 43 8.307 -5.783 5.328 1.00 0.00 C ATOM 620 O LYS A 43 9.216 -6.613 5.365 1.00 0.00 O ATOM 621 CB LYS A 43 8.569 -3.589 6.499 1.00 0.00 C ATOM 622 CG LYS A 43 8.844 -2.098 6.412 1.00 0.00 C ATOM 623 CD LYS A 43 10.330 -1.797 6.517 1.00 0.00 C ATOM 624 CE LYS A 43 10.620 -0.325 6.269 1.00 0.00 C ATOM 625 NZ LYS A 43 10.398 0.498 7.490 1.00 0.00 N ATOM 0 H LYS A 43 7.325 -2.770 4.515 1.00 0.00 H new ATOM 0 HA LYS A 43 9.612 -4.202 4.722 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.589 -3.743 6.950 1.00 0.00 H new ATOM 0 HB3 LYS A 43 9.301 -4.047 7.164 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.459 -1.711 5.468 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.310 -1.582 7.210 1.00 0.00 H new ATOM 0 HD2 LYS A 43 10.690 -2.078 7.507 1.00 0.00 H new ATOM 0 HD3 LYS A 43 10.877 -2.403 5.795 1.00 0.00 H new ATOM 0 HE2 LYS A 43 11.651 -0.209 5.936 1.00 0.00 H new ATOM 0 HE3 LYS A 43 9.982 0.040 5.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 10.606 1.495 7.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 9.407 0.408 7.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 11.025 0.167 8.251 1.00 0.00 H new ATOM 639 N SER A 44 7.024 -6.110 5.440 1.00 0.00 N ATOM 640 CA SER A 44 6.600 -7.493 5.621 1.00 0.00 C ATOM 641 C SER A 44 6.470 -8.202 4.277 1.00 0.00 C ATOM 642 O SER A 44 6.491 -9.430 4.206 1.00 0.00 O ATOM 643 CB SER A 44 5.267 -7.546 6.370 1.00 0.00 C ATOM 644 OG SER A 44 5.393 -7.011 7.676 1.00 0.00 O ATOM 0 H SER A 44 6.260 -5.435 5.409 1.00 0.00 H new ATOM 0 HA SER A 44 7.360 -8.006 6.210 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.513 -6.987 5.816 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.920 -8.578 6.428 1.00 0.00 H new ATOM 0 HG SER A 44 4.527 -7.055 8.133 1.00 0.00 H new ATOM 650 N ASN A 45 6.335 -7.418 3.212 1.00 0.00 N ATOM 651 CA ASN A 45 6.201 -7.969 1.869 1.00 0.00 C ATOM 652 C ASN A 45 7.558 -8.057 1.178 1.00 0.00 C ATOM 653 O ASN A 45 7.665 -7.861 -0.031 1.00 0.00 O ATOM 654 CB ASN A 45 5.247 -7.111 1.036 1.00 0.00 C ATOM 655 CG ASN A 45 3.790 -7.434 1.308 1.00 0.00 C ATOM 656 OD1 ASN A 45 3.221 -8.343 0.703 1.00 0.00 O ATOM 657 ND2 ASN A 45 3.180 -6.689 2.222 1.00 0.00 N ATOM 0 H ASN A 45 6.316 -6.399 3.254 1.00 0.00 H new ATOM 0 HA ASN A 45 5.792 -8.976 1.956 1.00 0.00 H new ATOM 0 HB2 ASN A 45 5.429 -6.058 1.251 1.00 0.00 H new ATOM 0 HB3 ASN A 45 5.458 -7.262 -0.023 1.00 0.00 H new ATOM 0 HD21 ASN A 45 2.200 -6.860 2.448 1.00 0.00 H new ATOM 0 HD22 ASN A 45 3.691 -5.946 2.698 1.00 0.00 H new ATOM 664 N ASN A 46 8.594 -8.353 1.957 1.00 0.00 N ATOM 665 CA ASN A 46 9.945 -8.467 1.421 1.00 0.00 C ATOM 666 C ASN A 46 10.226 -7.358 0.412 1.00 0.00 C ATOM 667 O ASN A 46 10.776 -7.605 -0.661 1.00 0.00 O ATOM 668 CB ASN A 46 10.141 -9.834 0.761 1.00 0.00 C ATOM 669 CG ASN A 46 9.645 -10.972 1.631 1.00 0.00 C ATOM 670 OD1 ASN A 46 10.004 -11.073 2.805 1.00 0.00 O ATOM 671 ND2 ASN A 46 8.816 -11.837 1.058 1.00 0.00 N ATOM 0 H ASN A 46 8.523 -8.518 2.961 1.00 0.00 H new ATOM 0 HA ASN A 46 10.647 -8.367 2.249 1.00 0.00 H new ATOM 0 HB2 ASN A 46 9.614 -9.853 -0.193 1.00 0.00 H new ATOM 0 HB3 ASN A 46 11.199 -9.981 0.543 1.00 0.00 H new ATOM 0 HD21 ASN A 46 8.450 -12.624 1.594 1.00 0.00 H new ATOM 0 HD22 ASN A 46 8.545 -11.714 0.082 1.00 0.00 H new ATOM 678 N MET A 47 9.843 -6.135 0.764 1.00 0.00 N ATOM 679 CA MET A 47 10.055 -4.987 -0.111 1.00 0.00 C ATOM 680 C MET A 47 9.593 -5.293 -1.532 1.00 0.00 C ATOM 681 O MET A 47 10.350 -5.135 -2.488 1.00 0.00 O ATOM 682 CB MET A 47 11.532 -4.590 -0.117 1.00 0.00 C ATOM 683 CG MET A 47 12.085 -4.281 1.265 1.00 0.00 C ATOM 684 SD MET A 47 11.907 -2.544 1.712 1.00 0.00 S ATOM 685 CE MET A 47 10.864 -2.672 3.163 1.00 0.00 C ATOM 0 H MET A 47 9.385 -5.913 1.648 1.00 0.00 H new ATOM 0 HA MET A 47 9.464 -4.155 0.273 1.00 0.00 H new ATOM 0 HB2 MET A 47 12.115 -5.398 -0.560 1.00 0.00 H new ATOM 0 HB3 MET A 47 11.662 -3.716 -0.755 1.00 0.00 H new ATOM 0 HG2 MET A 47 11.571 -4.897 2.003 1.00 0.00 H new ATOM 0 HG3 MET A 47 13.139 -4.555 1.300 1.00 0.00 H new ATOM 0 HE1 MET A 47 10.976 -1.775 3.772 1.00 0.00 H new ATOM 0 HE2 MET A 47 9.823 -2.774 2.855 1.00 0.00 H new ATOM 0 HE3 MET A 47 11.157 -3.545 3.746 1.00 0.00 H new ATOM 695 N ASN A 48 8.345 -5.733 -1.661 1.00 0.00 N ATOM 696 CA ASN A 48 7.783 -6.062 -2.966 1.00 0.00 C ATOM 697 C ASN A 48 6.509 -5.264 -3.227 1.00 0.00 C ATOM 698 O ASN A 48 5.773 -4.927 -2.298 1.00 0.00 O ATOM 699 CB ASN A 48 7.485 -7.561 -3.053 1.00 0.00 C ATOM 700 CG ASN A 48 7.608 -8.094 -4.467 1.00 0.00 C ATOM 701 OD1 ASN A 48 8.602 -8.730 -4.818 1.00 0.00 O ATOM 702 ND2 ASN A 48 6.596 -7.835 -5.287 1.00 0.00 N ATOM 0 H ASN A 48 7.705 -5.870 -0.879 1.00 0.00 H new ATOM 0 HA ASN A 48 8.518 -5.799 -3.727 1.00 0.00 H new ATOM 0 HB2 ASN A 48 8.171 -8.103 -2.402 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.477 -7.750 -2.683 1.00 0.00 H new ATOM 0 HD21 ASN A 48 6.623 -8.167 -6.251 1.00 0.00 H new ATOM 0 HD22 ASN A 48 5.792 -7.304 -4.953 1.00 0.00 H new ATOM 709 N LEU A 49 6.255 -4.963 -4.496 1.00 0.00 N ATOM 710 CA LEU A 49 5.070 -4.204 -4.880 1.00 0.00 C ATOM 711 C LEU A 49 3.870 -5.127 -5.067 1.00 0.00 C ATOM 712 O LEU A 49 2.784 -4.861 -4.552 1.00 0.00 O ATOM 713 CB LEU A 49 5.335 -3.426 -6.170 1.00 0.00 C ATOM 714 CG LEU A 49 4.562 -2.117 -6.334 1.00 0.00 C ATOM 715 CD1 LEU A 49 4.966 -1.119 -5.260 1.00 0.00 C ATOM 716 CD2 LEU A 49 4.791 -1.532 -7.721 1.00 0.00 C ATOM 0 H LEU A 49 6.854 -5.233 -5.276 1.00 0.00 H new ATOM 0 HA LEU A 49 4.843 -3.501 -4.079 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.401 -3.205 -6.225 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.100 -4.072 -7.016 1.00 0.00 H new ATOM 0 HG LEU A 49 3.499 -2.330 -6.222 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.405 -0.194 -5.393 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.750 -1.536 -4.276 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.033 -0.911 -5.339 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.233 -0.601 -7.820 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.854 -1.335 -7.862 1.00 0.00 H new ATOM 0 HD23 LEU A 49 4.450 -2.241 -8.476 1.00 0.00 H new ATOM 728 N ASP A 50 4.074 -6.212 -5.806 1.00 0.00 N ATOM 729 CA ASP A 50 3.009 -7.176 -6.058 1.00 0.00 C ATOM 730 C ASP A 50 2.511 -7.789 -4.753 1.00 0.00 C ATOM 731 O ASP A 50 1.316 -8.033 -4.589 1.00 0.00 O ATOM 732 CB ASP A 50 3.502 -8.278 -6.998 1.00 0.00 C ATOM 733 CG ASP A 50 2.364 -9.084 -7.592 1.00 0.00 C ATOM 734 OD1 ASP A 50 1.689 -8.571 -8.509 1.00 0.00 O ATOM 735 OD2 ASP A 50 2.150 -10.229 -7.141 1.00 0.00 O ATOM 0 H ASP A 50 4.967 -6.446 -6.241 1.00 0.00 H new ATOM 0 HA ASP A 50 2.180 -6.649 -6.531 1.00 0.00 H new ATOM 0 HB2 ASP A 50 4.085 -7.831 -7.803 1.00 0.00 H new ATOM 0 HB3 ASP A 50 4.170 -8.945 -6.453 1.00 0.00 H new ATOM 740 N GLN A 51 3.434 -8.036 -3.830 1.00 0.00 N ATOM 741 CA GLN A 51 3.088 -8.622 -2.541 1.00 0.00 C ATOM 742 C GLN A 51 2.476 -7.576 -1.614 1.00 0.00 C ATOM 743 O GLN A 51 1.473 -7.833 -0.949 1.00 0.00 O ATOM 744 CB GLN A 51 4.326 -9.237 -1.887 1.00 0.00 C ATOM 745 CG GLN A 51 5.101 -10.166 -2.807 1.00 0.00 C ATOM 746 CD GLN A 51 6.024 -11.102 -2.050 1.00 0.00 C ATOM 747 OE1 GLN A 51 5.596 -11.810 -1.139 1.00 0.00 O ATOM 748 NE2 GLN A 51 7.297 -11.109 -2.425 1.00 0.00 N ATOM 0 H GLN A 51 4.428 -7.839 -3.951 1.00 0.00 H new ATOM 0 HA GLN A 51 2.350 -9.405 -2.713 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.986 -8.436 -1.553 1.00 0.00 H new ATOM 0 HB3 GLN A 51 4.021 -9.790 -0.999 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.399 -10.754 -3.398 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.688 -9.571 -3.507 1.00 0.00 H new ATOM 0 HE21 GLN A 51 7.608 -10.505 -3.186 1.00 0.00 H new ATOM 0 HE22 GLN A 51 7.965 -11.718 -1.952 1.00 0.00 H new ATOM 757 N ALA A 52 3.087 -6.396 -1.576 1.00 0.00 N ATOM 758 CA ALA A 52 2.602 -5.311 -0.733 1.00 0.00 C ATOM 759 C ALA A 52 1.168 -4.936 -1.092 1.00 0.00 C ATOM 760 O ALA A 52 0.298 -4.867 -0.225 1.00 0.00 O ATOM 761 CB ALA A 52 3.513 -4.100 -0.855 1.00 0.00 C ATOM 0 H ALA A 52 3.919 -6.168 -2.120 1.00 0.00 H new ATOM 0 HA ALA A 52 2.611 -5.655 0.301 1.00 0.00 H new ATOM 0 HB1 ALA A 52 3.138 -3.297 -0.220 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.521 -4.370 -0.541 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.533 -3.763 -1.891 1.00 0.00 H new ATOM 767 N MET A 53 0.930 -4.693 -2.377 1.00 0.00 N ATOM 768 CA MET A 53 -0.399 -4.324 -2.851 1.00 0.00 C ATOM 769 C MET A 53 -1.451 -5.302 -2.335 1.00 0.00 C ATOM 770 O MET A 53 -2.386 -4.911 -1.638 1.00 0.00 O ATOM 771 CB MET A 53 -0.427 -4.287 -4.380 1.00 0.00 C ATOM 772 CG MET A 53 0.156 -3.012 -4.968 1.00 0.00 C ATOM 773 SD MET A 53 0.903 -3.272 -6.588 1.00 0.00 S ATOM 774 CE MET A 53 -0.531 -3.122 -7.650 1.00 0.00 C ATOM 0 H MET A 53 1.639 -4.745 -3.108 1.00 0.00 H new ATOM 0 HA MET A 53 -0.632 -3.331 -2.467 1.00 0.00 H new ATOM 0 HB2 MET A 53 0.128 -5.142 -4.766 1.00 0.00 H new ATOM 0 HB3 MET A 53 -1.457 -4.396 -4.719 1.00 0.00 H new ATOM 0 HG2 MET A 53 -0.631 -2.262 -5.051 1.00 0.00 H new ATOM 0 HG3 MET A 53 0.907 -2.612 -4.286 1.00 0.00 H new ATOM 0 HE1 MET A 53 -0.651 -4.037 -8.230 1.00 0.00 H new ATOM 0 HE2 MET A 53 -1.420 -2.959 -7.040 1.00 0.00 H new ATOM 0 HE3 MET A 53 -0.396 -2.278 -8.327 1.00 0.00 H new ATOM 784 N SER A 54 -1.291 -6.575 -2.684 1.00 0.00 N ATOM 785 CA SER A 54 -2.229 -7.607 -2.260 1.00 0.00 C ATOM 786 C SER A 54 -2.499 -7.513 -0.761 1.00 0.00 C ATOM 787 O SER A 54 -3.633 -7.679 -0.312 1.00 0.00 O ATOM 788 CB SER A 54 -1.683 -8.994 -2.605 1.00 0.00 C ATOM 789 OG SER A 54 -2.714 -9.967 -2.586 1.00 0.00 O ATOM 0 H SER A 54 -0.521 -6.916 -3.259 1.00 0.00 H new ATOM 0 HA SER A 54 -3.168 -7.451 -2.791 1.00 0.00 H new ATOM 0 HB2 SER A 54 -1.219 -8.971 -3.591 1.00 0.00 H new ATOM 0 HB3 SER A 54 -0.905 -9.270 -1.893 1.00 0.00 H new ATOM 0 HG SER A 54 -2.340 -10.844 -2.811 1.00 0.00 H new ATOM 795 N ALA A 55 -1.449 -7.245 0.008 1.00 0.00 N ATOM 796 CA ALA A 55 -1.572 -7.126 1.455 1.00 0.00 C ATOM 797 C ALA A 55 -2.573 -6.041 1.834 1.00 0.00 C ATOM 798 O ALA A 55 -3.224 -6.118 2.876 1.00 0.00 O ATOM 799 CB ALA A 55 -0.214 -6.836 2.078 1.00 0.00 C ATOM 0 H ALA A 55 -0.503 -7.106 -0.348 1.00 0.00 H new ATOM 0 HA ALA A 55 -1.942 -8.075 1.843 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -0.321 -6.750 3.159 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.474 -7.649 1.845 1.00 0.00 H new ATOM 0 HB3 ALA A 55 0.179 -5.902 1.676 1.00 0.00 H new ATOM 805 N LEU A 56 -2.691 -5.028 0.982 1.00 0.00 N ATOM 806 CA LEU A 56 -3.614 -3.925 1.227 1.00 0.00 C ATOM 807 C LEU A 56 -4.980 -4.210 0.611 1.00 0.00 C ATOM 808 O LEU A 56 -6.016 -3.937 1.218 1.00 0.00 O ATOM 809 CB LEU A 56 -3.046 -2.624 0.658 1.00 0.00 C ATOM 810 CG LEU A 56 -1.545 -2.405 0.852 1.00 0.00 C ATOM 811 CD1 LEU A 56 -1.037 -1.325 -0.092 1.00 0.00 C ATOM 812 CD2 LEU A 56 -1.241 -2.038 2.297 1.00 0.00 C ATOM 0 H LEU A 56 -2.159 -4.948 0.115 1.00 0.00 H new ATOM 0 HA LEU A 56 -3.738 -3.820 2.305 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -3.262 -2.593 -0.410 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -3.577 -1.789 1.115 1.00 0.00 H new ATOM 0 HG LEU A 56 -1.029 -3.336 0.619 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.033 -1.183 0.060 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.220 -1.628 -1.123 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.560 -0.390 0.110 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -0.168 -1.886 2.416 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.769 -1.121 2.558 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -1.568 -2.844 2.954 1.00 0.00 H new ATOM 824 N LEU A 57 -4.974 -4.762 -0.597 1.00 0.00 N ATOM 825 CA LEU A 57 -6.213 -5.087 -1.295 1.00 0.00 C ATOM 826 C LEU A 57 -7.023 -6.118 -0.517 1.00 0.00 C ATOM 827 O LEU A 57 -8.253 -6.096 -0.534 1.00 0.00 O ATOM 828 CB LEU A 57 -5.907 -5.615 -2.698 1.00 0.00 C ATOM 829 CG LEU A 57 -5.646 -4.558 -3.771 1.00 0.00 C ATOM 830 CD1 LEU A 57 -4.689 -5.093 -4.825 1.00 0.00 C ATOM 831 CD2 LEU A 57 -6.952 -4.113 -4.411 1.00 0.00 C ATOM 0 H LEU A 57 -4.126 -4.994 -1.113 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.805 -4.175 -1.377 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -5.034 -6.265 -2.637 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -6.744 -6.234 -3.022 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.184 -3.692 -3.296 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.515 -4.327 -5.581 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.743 -5.361 -4.355 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.123 -5.975 -5.296 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -6.746 -3.360 -5.172 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -7.442 -4.971 -4.872 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.605 -3.688 -3.648 1.00 0.00 H new ATOM 843 N GLU A 58 -6.324 -7.019 0.167 1.00 0.00 N ATOM 844 CA GLU A 58 -6.979 -8.057 0.953 1.00 0.00 C ATOM 845 C GLU A 58 -8.161 -7.486 1.731 1.00 0.00 C ATOM 846 O GLU A 58 -9.137 -8.186 2.002 1.00 0.00 O ATOM 847 CB GLU A 58 -5.983 -8.702 1.919 1.00 0.00 C ATOM 848 CG GLU A 58 -5.618 -7.817 3.099 1.00 0.00 C ATOM 849 CD GLU A 58 -6.541 -8.018 4.285 1.00 0.00 C ATOM 850 OE1 GLU A 58 -7.684 -8.476 4.076 1.00 0.00 O ATOM 851 OE2 GLU A 58 -6.121 -7.716 5.422 1.00 0.00 O ATOM 0 H GLU A 58 -5.305 -7.050 0.192 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.351 -8.817 0.265 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -6.405 -9.635 2.292 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.075 -8.958 1.373 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.592 -8.026 3.402 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.652 -6.772 2.789 1.00 0.00 H new