USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=8 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 21 MET CE :methyl 178:sc= -1.18 (180deg=-0.536) USER MOD Set 1.2: A 47 MET CE :methyl -164:sc= -4.86! (180deg=-5.59!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.271 K(o=-0.27,f=-0.93) USER MOD Single : A 29 THR OG1 : rot -35:sc= 0.758 USER MOD Single : A 31 MET CE :methyl -143:sc= -1.2 (180deg=-1.53) 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= -10.5! C(o=-10!,f=-15!) USER MOD Single : A 46 ASN : amide:sc= -0.121 K(o=-0.12,f=-1.4!) USER MOD Single : A 48 ASN : amide:sc= -2.08 K(o=-2.1,f=0.0098) USER MOD Single : A 51 GLN : amide:sc=-0.00636 X(o=-0.0064,f=0) USER MOD Single : A 53 MET CE :methyl 150:sc= 0 (180deg=-0.73) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 210 N ALA A 18 16.809 3.768 3.281 1.00 0.00 N ATOM 211 CA ALA A 18 15.704 4.538 3.838 1.00 0.00 C ATOM 212 C ALA A 18 15.023 5.377 2.762 1.00 0.00 C ATOM 213 O ALA A 18 13.807 5.304 2.582 1.00 0.00 O ATOM 214 CB ALA A 18 16.197 5.428 4.969 1.00 0.00 C ATOM 0 HA ALA A 18 14.970 3.837 4.236 1.00 0.00 H new ATOM 0 HB1 ALA A 18 15.361 5.997 5.375 1.00 0.00 H new ATOM 0 HB2 ALA A 18 16.631 4.810 5.755 1.00 0.00 H new ATOM 0 HB3 ALA A 18 16.953 6.115 4.588 1.00 0.00 H new ATOM 220 N TRP A 19 15.813 6.172 2.050 1.00 0.00 N ATOM 221 CA TRP A 19 15.285 7.026 0.992 1.00 0.00 C ATOM 222 C TRP A 19 14.597 6.195 -0.085 1.00 0.00 C ATOM 223 O TRP A 19 13.606 6.626 -0.676 1.00 0.00 O ATOM 224 CB TRP A 19 16.409 7.858 0.371 1.00 0.00 C ATOM 225 CG TRP A 19 17.211 7.106 -0.648 1.00 0.00 C ATOM 226 CD1 TRP A 19 18.475 6.612 -0.494 1.00 0.00 C ATOM 227 CD2 TRP A 19 16.804 6.766 -1.977 1.00 0.00 C ATOM 228 NE1 TRP A 19 18.878 5.985 -1.648 1.00 0.00 N ATOM 229 CE2 TRP A 19 17.871 6.064 -2.573 1.00 0.00 C ATOM 230 CE3 TRP A 19 15.642 6.982 -2.722 1.00 0.00 C ATOM 231 CZ2 TRP A 19 17.808 5.582 -3.877 1.00 0.00 C ATOM 232 CZ3 TRP A 19 15.581 6.503 -4.017 1.00 0.00 C ATOM 233 CH2 TRP A 19 16.659 5.808 -4.583 1.00 0.00 C ATOM 0 H TRP A 19 16.821 6.243 2.186 1.00 0.00 H new ATOM 0 HA TRP A 19 14.548 7.696 1.434 1.00 0.00 H new ATOM 0 HB2 TRP A 19 15.980 8.744 -0.097 1.00 0.00 H new ATOM 0 HB3 TRP A 19 17.074 8.205 1.162 1.00 0.00 H new ATOM 0 HD1 TRP A 19 19.070 6.701 0.403 1.00 0.00 H new ATOM 0 HE1 TRP A 19 19.781 5.534 -1.793 1.00 0.00 H new ATOM 0 HE3 TRP A 19 14.806 7.514 -2.293 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 18.638 5.048 -4.316 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 14.688 6.667 -4.602 1.00 0.00 H new ATOM 0 HH2 TRP A 19 16.580 5.444 -5.597 1.00 0.00 H new ATOM 244 N ILE A 20 15.127 5.002 -0.335 1.00 0.00 N ATOM 245 CA ILE A 20 14.561 4.111 -1.341 1.00 0.00 C ATOM 246 C ILE A 20 13.148 3.681 -0.962 1.00 0.00 C ATOM 247 O ILE A 20 12.230 3.743 -1.779 1.00 0.00 O ATOM 248 CB ILE A 20 15.433 2.856 -1.535 1.00 0.00 C ATOM 249 CG1 ILE A 20 16.773 3.233 -2.169 1.00 0.00 C ATOM 250 CG2 ILE A 20 14.704 1.833 -2.393 1.00 0.00 C ATOM 251 CD1 ILE A 20 17.720 2.063 -2.320 1.00 0.00 C ATOM 0 H ILE A 20 15.947 4.630 0.145 1.00 0.00 H new ATOM 0 HA ILE A 20 14.529 4.670 -2.276 1.00 0.00 H new ATOM 0 HB ILE A 20 15.627 2.411 -0.559 1.00 0.00 H new ATOM 0 HG12 ILE A 20 16.591 3.672 -3.150 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.251 4.001 -1.560 1.00 0.00 H new ATOM 0 HG21 ILE A 20 15.333 0.952 -2.521 1.00 0.00 H new ATOM 0 HG22 ILE A 20 13.772 1.546 -1.905 1.00 0.00 H new ATOM 0 HG23 ILE A 20 14.484 2.267 -3.368 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.649 2.404 -2.776 1.00 0.00 H new ATOM 0 HD12 ILE A 20 17.932 1.637 -1.339 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.262 1.304 -2.954 1.00 0.00 H new ATOM 263 N MET A 21 12.981 3.247 0.283 1.00 0.00 N ATOM 264 CA MET A 21 11.679 2.810 0.772 1.00 0.00 C ATOM 265 C MET A 21 10.559 3.638 0.150 1.00 0.00 C ATOM 266 O MET A 21 9.542 3.098 -0.284 1.00 0.00 O ATOM 267 CB MET A 21 11.620 2.915 2.297 1.00 0.00 C ATOM 268 CG MET A 21 10.205 2.954 2.850 1.00 0.00 C ATOM 269 SD MET A 21 9.136 1.705 2.110 1.00 0.00 S ATOM 270 CE MET A 21 10.072 0.215 2.447 1.00 0.00 C ATOM 0 H MET A 21 13.731 3.189 0.971 1.00 0.00 H new ATOM 0 HA MET A 21 11.541 1.768 0.482 1.00 0.00 H new ATOM 0 HB2 MET A 21 12.148 2.066 2.732 1.00 0.00 H new ATOM 0 HB3 MET A 21 12.149 3.815 2.612 1.00 0.00 H new ATOM 0 HG2 MET A 21 10.237 2.806 3.929 1.00 0.00 H new ATOM 0 HG3 MET A 21 9.778 3.942 2.676 1.00 0.00 H new ATOM 0 HE1 MET A 21 9.521 -0.651 2.080 1.00 0.00 H new ATOM 0 HE2 MET A 21 11.038 0.271 1.945 1.00 0.00 H new ATOM 0 HE3 MET A 21 10.227 0.118 3.522 1.00 0.00 H new ATOM 280 N SER A 22 10.753 4.953 0.112 1.00 0.00 N ATOM 281 CA SER A 22 9.757 5.856 -0.453 1.00 0.00 C ATOM 282 C SER A 22 9.401 5.449 -1.880 1.00 0.00 C ATOM 283 O SER A 22 8.227 5.309 -2.222 1.00 0.00 O ATOM 284 CB SER A 22 10.275 7.296 -0.436 1.00 0.00 C ATOM 285 OG SER A 22 10.056 7.901 0.827 1.00 0.00 O ATOM 0 H SER A 22 11.590 5.416 0.466 1.00 0.00 H new ATOM 0 HA SER A 22 8.857 5.793 0.159 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.340 7.306 -0.668 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.775 7.875 -1.212 1.00 0.00 H new ATOM 0 HG SER A 22 10.397 8.820 0.813 1.00 0.00 H new ATOM 291 N ARG A 23 10.424 5.261 -2.707 1.00 0.00 N ATOM 292 CA ARG A 23 10.220 4.871 -4.097 1.00 0.00 C ATOM 293 C ARG A 23 9.068 3.878 -4.220 1.00 0.00 C ATOM 294 O ARG A 23 8.105 4.116 -4.950 1.00 0.00 O ATOM 295 CB ARG A 23 11.499 4.257 -4.670 1.00 0.00 C ATOM 296 CG ARG A 23 12.575 5.282 -4.990 1.00 0.00 C ATOM 297 CD ARG A 23 13.458 4.821 -6.140 1.00 0.00 C ATOM 298 NE ARG A 23 12.865 5.121 -7.440 1.00 0.00 N ATOM 299 CZ ARG A 23 12.832 6.339 -7.969 1.00 0.00 C ATOM 300 NH1 ARG A 23 13.356 7.365 -7.313 1.00 0.00 N ATOM 301 NH2 ARG A 23 12.274 6.532 -9.158 1.00 0.00 N ATOM 0 H ARG A 23 11.402 5.372 -2.439 1.00 0.00 H new ATOM 0 HA ARG A 23 9.968 5.766 -4.666 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.897 3.535 -3.957 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.253 3.706 -5.577 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.108 6.233 -5.246 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.188 5.456 -4.106 1.00 0.00 H new ATOM 0 HD2 ARG A 23 14.432 5.305 -6.066 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.628 3.747 -6.058 1.00 0.00 H new ATOM 0 HE ARG A 23 12.454 4.353 -7.971 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.786 7.220 -6.399 1.00 0.00 H new ATOM 0 HH12 ARG A 23 13.329 8.299 -7.722 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.870 5.745 -9.666 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.249 7.467 -9.564 1.00 0.00 H new ATOM 315 N LEU A 24 9.173 2.765 -3.503 1.00 0.00 N ATOM 316 CA LEU A 24 8.140 1.736 -3.531 1.00 0.00 C ATOM 317 C LEU A 24 6.792 2.305 -3.102 1.00 0.00 C ATOM 318 O LEU A 24 5.750 1.936 -3.644 1.00 0.00 O ATOM 319 CB LEU A 24 8.529 0.570 -2.620 1.00 0.00 C ATOM 320 CG LEU A 24 9.916 -0.029 -2.851 1.00 0.00 C ATOM 321 CD1 LEU A 24 10.217 -1.096 -1.810 1.00 0.00 C ATOM 322 CD2 LEU A 24 10.020 -0.608 -4.255 1.00 0.00 C ATOM 0 H LEU A 24 9.964 2.552 -2.895 1.00 0.00 H new ATOM 0 HA LEU A 24 8.050 1.374 -4.555 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.469 0.908 -1.585 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.789 -0.221 -2.740 1.00 0.00 H new ATOM 0 HG LEU A 24 10.655 0.766 -2.751 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.209 -1.511 -1.991 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.185 -0.653 -0.815 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.473 -1.890 -1.878 1.00 0.00 H new ATOM 0 HD21 LEU A 24 11.014 -1.030 -4.402 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.271 -1.390 -4.382 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.849 0.181 -4.987 1.00 0.00 H new ATOM 334 N ILE A 25 6.820 3.206 -2.126 1.00 0.00 N ATOM 335 CA ILE A 25 5.600 3.828 -1.626 1.00 0.00 C ATOM 336 C ILE A 25 4.938 4.682 -2.703 1.00 0.00 C ATOM 337 O ILE A 25 3.745 4.544 -2.973 1.00 0.00 O ATOM 338 CB ILE A 25 5.881 4.706 -0.392 1.00 0.00 C ATOM 339 CG1 ILE A 25 6.689 3.922 0.644 1.00 0.00 C ATOM 340 CG2 ILE A 25 4.576 5.203 0.212 1.00 0.00 C ATOM 341 CD1 ILE A 25 5.837 3.063 1.552 1.00 0.00 C ATOM 0 H ILE A 25 7.674 3.522 -1.666 1.00 0.00 H new ATOM 0 HA ILE A 25 4.927 3.019 -1.341 1.00 0.00 H new ATOM 0 HB ILE A 25 6.467 5.571 -0.704 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.408 3.287 0.127 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.261 4.622 1.252 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.791 5.822 1.083 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.034 5.793 -0.527 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.967 4.351 0.514 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.477 2.537 2.260 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.135 3.694 2.097 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.284 2.338 0.954 1.00 0.00 H new ATOM 353 N LYS A 26 5.721 5.563 -3.316 1.00 0.00 N ATOM 354 CA LYS A 26 5.212 6.437 -4.366 1.00 0.00 C ATOM 355 C LYS A 26 4.310 5.668 -5.325 1.00 0.00 C ATOM 356 O LYS A 26 3.183 6.082 -5.596 1.00 0.00 O ATOM 357 CB LYS A 26 6.373 7.070 -5.138 1.00 0.00 C ATOM 358 CG LYS A 26 5.933 7.866 -6.354 1.00 0.00 C ATOM 359 CD LYS A 26 7.068 8.710 -6.909 1.00 0.00 C ATOM 360 CE LYS A 26 6.556 9.768 -7.875 1.00 0.00 C ATOM 361 NZ LYS A 26 7.487 10.926 -7.974 1.00 0.00 N ATOM 0 H LYS A 26 6.710 5.691 -3.104 1.00 0.00 H new ATOM 0 HA LYS A 26 4.624 7.225 -3.895 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.930 7.725 -4.468 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.057 6.284 -5.457 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.574 7.185 -7.126 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.097 8.511 -6.084 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.599 9.192 -6.088 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.785 8.067 -7.419 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.422 9.324 -8.862 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.577 10.116 -7.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.102 11.625 -8.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.595 11.365 -7.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.414 10.598 -8.312 1.00 0.00 H new ATOM 375 N GLN A 27 4.812 4.548 -5.834 1.00 0.00 N ATOM 376 CA GLN A 27 4.050 3.722 -6.762 1.00 0.00 C ATOM 377 C GLN A 27 2.644 3.461 -6.231 1.00 0.00 C ATOM 378 O GLN A 27 1.683 3.386 -6.997 1.00 0.00 O ATOM 379 CB GLN A 27 4.770 2.395 -7.007 1.00 0.00 C ATOM 380 CG GLN A 27 5.985 2.519 -7.912 1.00 0.00 C ATOM 381 CD GLN A 27 6.289 1.237 -8.660 1.00 0.00 C ATOM 382 OE1 GLN A 27 6.890 0.312 -8.112 1.00 0.00 O ATOM 383 NE2 GLN A 27 5.875 1.174 -9.920 1.00 0.00 N ATOM 0 H GLN A 27 5.743 4.192 -5.619 1.00 0.00 H new ATOM 0 HA GLN A 27 3.968 4.262 -7.705 1.00 0.00 H new ATOM 0 HB2 GLN A 27 5.082 1.978 -6.049 1.00 0.00 H new ATOM 0 HB3 GLN A 27 4.069 1.687 -7.449 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.818 3.323 -8.629 1.00 0.00 H new ATOM 0 HG3 GLN A 27 6.852 2.800 -7.314 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.380 1.964 -10.334 1.00 0.00 H new ATOM 0 HE22 GLN A 27 6.051 0.336 -10.473 1.00 0.00 H new ATOM 392 N LEU A 28 2.531 3.323 -4.914 1.00 0.00 N ATOM 393 CA LEU A 28 1.243 3.070 -4.279 1.00 0.00 C ATOM 394 C LEU A 28 0.480 4.372 -4.058 1.00 0.00 C ATOM 395 O LEU A 28 -0.690 4.490 -4.425 1.00 0.00 O ATOM 396 CB LEU A 28 1.442 2.350 -2.945 1.00 0.00 C ATOM 397 CG LEU A 28 1.459 0.822 -3.003 1.00 0.00 C ATOM 398 CD1 LEU A 28 2.645 0.332 -3.820 1.00 0.00 C ATOM 399 CD2 LEU A 28 1.497 0.235 -1.599 1.00 0.00 C ATOM 0 H LEU A 28 3.316 3.382 -4.266 1.00 0.00 H new ATOM 0 HA LEU A 28 0.657 2.435 -4.943 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.382 2.688 -2.510 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.647 2.659 -2.266 1.00 0.00 H new ATOM 0 HG LEU A 28 0.544 0.486 -3.491 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.641 -0.758 -3.850 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.574 0.723 -4.835 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.571 0.679 -3.361 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.509 -0.853 -1.660 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.394 0.579 -1.085 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.615 0.558 -1.046 1.00 0.00 H new ATOM 411 N THR A 29 1.150 5.350 -3.456 1.00 0.00 N ATOM 412 CA THR A 29 0.536 6.644 -3.187 1.00 0.00 C ATOM 413 C THR A 29 -0.175 7.183 -4.422 1.00 0.00 C ATOM 414 O THR A 29 -1.099 7.990 -4.316 1.00 0.00 O ATOM 415 CB THR A 29 1.581 7.675 -2.719 1.00 0.00 C ATOM 416 OG1 THR A 29 2.412 8.063 -3.818 1.00 0.00 O ATOM 417 CG2 THR A 29 2.442 7.105 -1.602 1.00 0.00 C ATOM 0 H THR A 29 2.118 5.270 -3.146 1.00 0.00 H new ATOM 0 HA THR A 29 -0.192 6.489 -2.391 1.00 0.00 H new ATOM 0 HB THR A 29 1.052 8.548 -2.338 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.549 7.295 -4.412 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.172 7.851 -1.288 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.810 6.838 -0.755 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.962 6.217 -1.961 1.00 0.00 H new ATOM 425 N ASP A 30 0.261 6.733 -5.594 1.00 0.00 N ATOM 426 CA ASP A 30 -0.336 7.169 -6.851 1.00 0.00 C ATOM 427 C ASP A 30 -1.577 6.344 -7.178 1.00 0.00 C ATOM 428 O ASP A 30 -2.536 6.852 -7.758 1.00 0.00 O ATOM 429 CB ASP A 30 0.680 7.058 -7.988 1.00 0.00 C ATOM 430 CG ASP A 30 0.350 7.974 -9.150 1.00 0.00 C ATOM 431 OD1 ASP A 30 0.482 9.206 -8.992 1.00 0.00 O ATOM 432 OD2 ASP A 30 -0.039 7.459 -10.219 1.00 0.00 O ATOM 0 H ASP A 30 1.026 6.066 -5.699 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.634 8.212 -6.741 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.673 7.300 -7.609 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.716 6.027 -8.340 1.00 0.00 H new ATOM 437 N MET A 31 -1.549 5.069 -6.804 1.00 0.00 N ATOM 438 CA MET A 31 -2.672 4.174 -7.058 1.00 0.00 C ATOM 439 C MET A 31 -3.913 4.629 -6.297 1.00 0.00 C ATOM 440 O MET A 31 -4.920 5.001 -6.898 1.00 0.00 O ATOM 441 CB MET A 31 -2.311 2.742 -6.658 1.00 0.00 C ATOM 442 CG MET A 31 -1.340 2.070 -7.615 1.00 0.00 C ATOM 443 SD MET A 31 -1.066 0.332 -7.221 1.00 0.00 S ATOM 444 CE MET A 31 0.723 0.280 -7.144 1.00 0.00 C ATOM 0 H MET A 31 -0.762 4.633 -6.324 1.00 0.00 H new ATOM 0 HA MET A 31 -2.892 4.201 -8.125 1.00 0.00 H new ATOM 0 HB2 MET A 31 -1.876 2.751 -5.659 1.00 0.00 H new ATOM 0 HB3 MET A 31 -3.223 2.148 -6.603 1.00 0.00 H new ATOM 0 HG2 MET A 31 -1.723 2.152 -8.632 1.00 0.00 H new ATOM 0 HG3 MET A 31 -0.387 2.599 -7.590 1.00 0.00 H new ATOM 0 HE1 MET A 31 1.078 -0.665 -7.556 1.00 0.00 H new ATOM 0 HE2 MET A 31 1.136 1.106 -7.723 1.00 0.00 H new ATOM 0 HE3 MET A 31 1.045 0.367 -6.106 1.00 0.00 H new ATOM 454 N GLY A 32 -3.834 4.596 -4.970 1.00 0.00 N ATOM 455 CA GLY A 32 -4.958 5.007 -4.149 1.00 0.00 C ATOM 456 C GLY A 32 -4.857 4.493 -2.727 1.00 0.00 C ATOM 457 O GLY A 32 -5.852 4.066 -2.141 1.00 0.00 O ATOM 0 H GLY A 32 -3.012 4.292 -4.449 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.015 6.095 -4.135 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.883 4.645 -4.598 1.00 0.00 H new ATOM 461 N PHE A 33 -3.650 4.531 -2.170 1.00 0.00 N ATOM 462 CA PHE A 33 -3.422 4.063 -0.809 1.00 0.00 C ATOM 463 C PHE A 33 -2.439 4.973 -0.078 1.00 0.00 C ATOM 464 O PHE A 33 -1.486 5.494 -0.659 1.00 0.00 O ATOM 465 CB PHE A 33 -2.891 2.628 -0.823 1.00 0.00 C ATOM 466 CG PHE A 33 -3.579 1.744 -1.824 1.00 0.00 C ATOM 467 CD1 PHE A 33 -4.949 1.541 -1.763 1.00 0.00 C ATOM 468 CD2 PHE A 33 -2.857 1.117 -2.826 1.00 0.00 C ATOM 469 CE1 PHE A 33 -5.584 0.728 -2.682 1.00 0.00 C ATOM 470 CE2 PHE A 33 -3.487 0.303 -3.749 1.00 0.00 C ATOM 471 CZ PHE A 33 -4.852 0.109 -3.677 1.00 0.00 C ATOM 0 H PHE A 33 -2.816 4.881 -2.641 1.00 0.00 H new ATOM 0 HA PHE A 33 -4.374 4.086 -0.279 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.823 2.646 -1.040 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -3.007 2.196 0.171 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -5.526 2.024 -0.988 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.789 1.266 -2.887 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -6.652 0.576 -2.623 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -2.912 -0.180 -4.525 1.00 0.00 H new ATOM 0 HZ PHE A 33 -5.347 -0.526 -4.397 1.00 0.00 H new ATOM 481 N PRO A 34 -2.675 5.171 1.227 1.00 0.00 N ATOM 482 CA PRO A 34 -1.822 6.018 2.066 1.00 0.00 C ATOM 483 C PRO A 34 -0.449 5.401 2.308 1.00 0.00 C ATOM 484 O PRO A 34 -0.278 4.185 2.209 1.00 0.00 O ATOM 485 CB PRO A 34 -2.602 6.117 3.380 1.00 0.00 C ATOM 486 CG PRO A 34 -3.440 4.886 3.416 1.00 0.00 C ATOM 487 CD PRO A 34 -3.791 4.582 1.985 1.00 0.00 C ATOM 0 HA PRO A 34 -1.622 6.982 1.599 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -1.930 6.164 4.237 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -3.218 7.016 3.408 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.896 4.057 3.869 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -4.338 5.043 4.013 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -3.873 3.509 1.811 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.746 5.025 1.703 1.00 0.00 H new ATOM 495 N ARG A 35 0.527 6.245 2.625 1.00 0.00 N ATOM 496 CA ARG A 35 1.886 5.781 2.880 1.00 0.00 C ATOM 497 C ARG A 35 1.953 4.980 4.177 1.00 0.00 C ATOM 498 O ARG A 35 2.805 4.107 4.335 1.00 0.00 O ATOM 499 CB ARG A 35 2.848 6.968 2.951 1.00 0.00 C ATOM 500 CG ARG A 35 2.543 7.932 4.085 1.00 0.00 C ATOM 501 CD ARG A 35 3.073 9.327 3.789 1.00 0.00 C ATOM 502 NE ARG A 35 3.297 10.098 5.009 1.00 0.00 N ATOM 503 CZ ARG A 35 3.310 11.425 5.048 1.00 0.00 C ATOM 504 NH1 ARG A 35 3.111 12.126 3.940 1.00 0.00 N ATOM 505 NH2 ARG A 35 3.520 12.055 6.197 1.00 0.00 N ATOM 0 H ARG A 35 0.402 7.254 2.711 1.00 0.00 H new ATOM 0 HA ARG A 35 2.182 5.131 2.056 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.865 6.594 3.067 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.814 7.510 2.006 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.466 7.977 4.245 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.988 7.561 5.009 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.007 9.249 3.233 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.365 9.856 3.151 1.00 0.00 H new ATOM 0 HE ARG A 35 3.452 9.589 5.879 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.947 11.646 3.055 1.00 0.00 H new ATOM 0 HH12 ARG A 35 3.121 13.145 3.973 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.672 11.520 7.052 1.00 0.00 H new ATOM 0 HH22 ARG A 35 3.530 13.075 6.225 1.00 0.00 H new ATOM 519 N GLU A 36 1.048 5.286 5.102 1.00 0.00 N ATOM 520 CA GLU A 36 1.006 4.595 6.386 1.00 0.00 C ATOM 521 C GLU A 36 1.179 3.090 6.200 1.00 0.00 C ATOM 522 O GLU A 36 2.164 2.494 6.637 1.00 0.00 O ATOM 523 CB GLU A 36 -0.315 4.883 7.102 1.00 0.00 C ATOM 524 CG GLU A 36 -0.227 6.017 8.109 1.00 0.00 C ATOM 525 CD GLU A 36 0.580 5.645 9.338 1.00 0.00 C ATOM 526 OE1 GLU A 36 1.818 5.526 9.221 1.00 0.00 O ATOM 527 OE2 GLU A 36 -0.026 5.472 10.416 1.00 0.00 O ATOM 0 H GLU A 36 0.335 6.007 4.987 1.00 0.00 H new ATOM 0 HA GLU A 36 1.830 4.965 6.996 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.075 5.126 6.360 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.646 3.979 7.613 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.225 6.887 7.632 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -1.233 6.306 8.413 1.00 0.00 H new ATOM 534 N PRO A 37 0.199 2.460 5.535 1.00 0.00 N ATOM 535 CA PRO A 37 0.219 1.017 5.275 1.00 0.00 C ATOM 536 C PRO A 37 1.291 0.625 4.264 1.00 0.00 C ATOM 537 O PRO A 37 2.090 -0.277 4.511 1.00 0.00 O ATOM 538 CB PRO A 37 -1.176 0.739 4.711 1.00 0.00 C ATOM 539 CG PRO A 37 -1.613 2.036 4.123 1.00 0.00 C ATOM 540 CD PRO A 37 -1.004 3.107 4.985 1.00 0.00 C ATOM 0 HA PRO A 37 0.452 0.444 6.172 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.149 -0.048 3.957 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -1.860 0.408 5.492 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -1.278 2.129 3.090 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -2.700 2.114 4.114 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -0.753 3.995 4.405 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -1.686 3.424 5.774 1.00 0.00 H new ATOM 548 N ALA A 38 1.302 1.310 3.125 1.00 0.00 N ATOM 549 CA ALA A 38 2.277 1.034 2.077 1.00 0.00 C ATOM 550 C ALA A 38 3.663 0.794 2.667 1.00 0.00 C ATOM 551 O ALA A 38 4.493 0.112 2.067 1.00 0.00 O ATOM 552 CB ALA A 38 2.318 2.181 1.079 1.00 0.00 C ATOM 0 H ALA A 38 0.647 2.060 2.905 1.00 0.00 H new ATOM 0 HA ALA A 38 1.969 0.126 1.558 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.050 1.961 0.302 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.334 2.304 0.626 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.599 3.100 1.593 1.00 0.00 H new ATOM 558 N GLU A 39 3.906 1.361 3.845 1.00 0.00 N ATOM 559 CA GLU A 39 5.193 1.209 4.514 1.00 0.00 C ATOM 560 C GLU A 39 5.241 -0.090 5.313 1.00 0.00 C ATOM 561 O GLU A 39 6.053 -0.972 5.036 1.00 0.00 O ATOM 562 CB GLU A 39 5.456 2.399 5.438 1.00 0.00 C ATOM 563 CG GLU A 39 6.742 2.276 6.239 1.00 0.00 C ATOM 564 CD GLU A 39 6.694 3.049 7.542 1.00 0.00 C ATOM 565 OE1 GLU A 39 5.741 2.839 8.322 1.00 0.00 O ATOM 566 OE2 GLU A 39 7.609 3.864 7.782 1.00 0.00 O ATOM 0 H GLU A 39 3.229 1.929 4.355 1.00 0.00 H new ATOM 0 HA GLU A 39 5.969 1.174 3.749 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.496 3.310 4.841 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.618 2.506 6.127 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.934 1.224 6.452 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.576 2.637 5.637 1.00 0.00 H new ATOM 573 N GLU A 40 4.364 -0.199 6.307 1.00 0.00 N ATOM 574 CA GLU A 40 4.307 -1.389 7.147 1.00 0.00 C ATOM 575 C GLU A 40 4.245 -2.654 6.296 1.00 0.00 C ATOM 576 O GLU A 40 4.929 -3.638 6.576 1.00 0.00 O ATOM 577 CB GLU A 40 3.094 -1.326 8.077 1.00 0.00 C ATOM 578 CG GLU A 40 1.826 -1.897 7.463 1.00 0.00 C ATOM 579 CD GLU A 40 0.619 -1.742 8.367 1.00 0.00 C ATOM 580 OE1 GLU A 40 0.546 -2.460 9.386 1.00 0.00 O ATOM 581 OE2 GLU A 40 -0.252 -0.902 8.057 1.00 0.00 O ATOM 0 H GLU A 40 3.684 0.522 6.549 1.00 0.00 H new ATOM 0 HA GLU A 40 5.215 -1.422 7.748 1.00 0.00 H new ATOM 0 HB2 GLU A 40 3.321 -1.870 8.994 1.00 0.00 H new ATOM 0 HB3 GLU A 40 2.916 -0.288 8.358 1.00 0.00 H new ATOM 0 HG2 GLU A 40 1.630 -1.399 6.513 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.977 -2.954 7.243 1.00 0.00 H new ATOM 588 N ALA A 41 3.418 -2.620 5.256 1.00 0.00 N ATOM 589 CA ALA A 41 3.267 -3.761 4.362 1.00 0.00 C ATOM 590 C ALA A 41 4.606 -4.164 3.753 1.00 0.00 C ATOM 591 O ALA A 41 5.148 -5.224 4.066 1.00 0.00 O ATOM 592 CB ALA A 41 2.260 -3.444 3.266 1.00 0.00 C ATOM 0 H ALA A 41 2.842 -1.814 5.012 1.00 0.00 H new ATOM 0 HA ALA A 41 2.897 -4.602 4.948 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.158 -4.305 2.606 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.294 -3.214 3.715 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.606 -2.585 2.691 1.00 0.00 H new ATOM 598 N LEU A 42 5.134 -3.311 2.882 1.00 0.00 N ATOM 599 CA LEU A 42 6.410 -3.579 2.228 1.00 0.00 C ATOM 600 C LEU A 42 7.360 -4.314 3.168 1.00 0.00 C ATOM 601 O LEU A 42 7.942 -5.337 2.804 1.00 0.00 O ATOM 602 CB LEU A 42 7.050 -2.270 1.760 1.00 0.00 C ATOM 603 CG LEU A 42 6.401 -1.602 0.548 1.00 0.00 C ATOM 604 CD1 LEU A 42 6.943 -0.193 0.360 1.00 0.00 C ATOM 605 CD2 LEU A 42 6.629 -2.434 -0.706 1.00 0.00 C ATOM 0 H LEU A 42 4.699 -2.429 2.613 1.00 0.00 H new ATOM 0 HA LEU A 42 6.220 -4.214 1.363 1.00 0.00 H new ATOM 0 HB2 LEU A 42 7.035 -1.564 2.590 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.097 -2.464 1.526 1.00 0.00 H new ATOM 0 HG LEU A 42 5.328 -1.536 0.726 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.469 0.266 -0.508 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.728 0.401 1.248 1.00 0.00 H new ATOM 0 HD13 LEU A 42 8.021 -0.236 0.205 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.160 -1.943 -1.559 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.699 -2.533 -0.888 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.191 -3.423 -0.571 1.00 0.00 H new ATOM 617 N LYS A 43 7.511 -3.789 4.378 1.00 0.00 N ATOM 618 CA LYS A 43 8.387 -4.397 5.373 1.00 0.00 C ATOM 619 C LYS A 43 8.160 -5.903 5.451 1.00 0.00 C ATOM 620 O LYS A 43 9.111 -6.684 5.463 1.00 0.00 O ATOM 621 CB LYS A 43 8.151 -3.763 6.746 1.00 0.00 C ATOM 622 CG LYS A 43 8.504 -2.287 6.803 1.00 0.00 C ATOM 623 CD LYS A 43 9.962 -2.076 7.177 1.00 0.00 C ATOM 624 CE LYS A 43 10.392 -0.635 6.951 1.00 0.00 C ATOM 625 NZ LYS A 43 9.848 0.277 7.995 1.00 0.00 N ATOM 0 H LYS A 43 7.038 -2.943 4.694 1.00 0.00 H new ATOM 0 HA LYS A 43 9.419 -4.218 5.069 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.103 -3.888 7.019 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.741 -4.298 7.490 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.306 -1.827 5.835 1.00 0.00 H new ATOM 0 HG3 LYS A 43 7.865 -1.787 7.531 1.00 0.00 H new ATOM 0 HD2 LYS A 43 10.113 -2.342 8.223 1.00 0.00 H new ATOM 0 HD3 LYS A 43 10.591 -2.742 6.585 1.00 0.00 H new ATOM 0 HE2 LYS A 43 11.480 -0.577 6.950 1.00 0.00 H new ATOM 0 HE3 LYS A 43 10.054 -0.305 5.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 10.164 1.250 7.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 8.809 0.241 7.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 10.191 -0.022 8.930 1.00 0.00 H new ATOM 639 N SER A 44 6.893 -6.304 5.502 1.00 0.00 N ATOM 640 CA SER A 44 6.541 -7.716 5.580 1.00 0.00 C ATOM 641 C SER A 44 6.446 -8.331 4.187 1.00 0.00 C ATOM 642 O SER A 44 6.529 -9.548 4.027 1.00 0.00 O ATOM 643 CB SER A 44 5.214 -7.893 6.320 1.00 0.00 C ATOM 644 OG SER A 44 4.940 -9.263 6.557 1.00 0.00 O ATOM 0 H SER A 44 6.094 -5.670 5.491 1.00 0.00 H new ATOM 0 HA SER A 44 7.328 -8.230 6.132 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.249 -7.357 7.268 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.406 -7.454 5.735 1.00 0.00 H new ATOM 0 HG SER A 44 4.087 -9.349 7.032 1.00 0.00 H new ATOM 650 N ASN A 45 6.271 -7.479 3.182 1.00 0.00 N ATOM 651 CA ASN A 45 6.163 -7.937 1.802 1.00 0.00 C ATOM 652 C ASN A 45 7.531 -7.950 1.125 1.00 0.00 C ATOM 653 O ASN A 45 7.627 -8.018 -0.100 1.00 0.00 O ATOM 654 CB ASN A 45 5.203 -7.040 1.019 1.00 0.00 C ATOM 655 CG ASN A 45 3.749 -7.382 1.282 1.00 0.00 C ATOM 656 OD1 ASN A 45 3.220 -8.353 0.740 1.00 0.00 O ATOM 657 ND2 ASN A 45 3.095 -6.582 2.116 1.00 0.00 N ATOM 0 H ASN A 45 6.201 -6.468 3.298 1.00 0.00 H new ATOM 0 HA ASN A 45 5.772 -8.954 1.812 1.00 0.00 H new ATOM 0 HB2 ASN A 45 5.383 -5.999 1.287 1.00 0.00 H new ATOM 0 HB3 ASN A 45 5.409 -7.135 -0.047 1.00 0.00 H new ATOM 0 HD21 ASN A 45 2.114 -6.761 2.330 1.00 0.00 H new ATOM 0 HD22 ASN A 45 3.574 -5.789 2.542 1.00 0.00 H new ATOM 664 N ASN A 46 8.585 -7.884 1.931 1.00 0.00 N ATOM 665 CA ASN A 46 9.947 -7.888 1.411 1.00 0.00 C ATOM 666 C ASN A 46 10.131 -6.798 0.360 1.00 0.00 C ATOM 667 O ASN A 46 10.677 -7.043 -0.715 1.00 0.00 O ATOM 668 CB ASN A 46 10.281 -9.254 0.808 1.00 0.00 C ATOM 669 CG ASN A 46 11.772 -9.457 0.625 1.00 0.00 C ATOM 670 OD1 ASN A 46 12.581 -8.898 1.366 1.00 0.00 O ATOM 671 ND2 ASN A 46 12.143 -10.260 -0.366 1.00 0.00 N ATOM 0 H ASN A 46 8.522 -7.827 2.947 1.00 0.00 H new ATOM 0 HA ASN A 46 10.626 -7.688 2.240 1.00 0.00 H new ATOM 0 HB2 ASN A 46 9.887 -10.039 1.453 1.00 0.00 H new ATOM 0 HB3 ASN A 46 9.783 -9.354 -0.156 1.00 0.00 H new ATOM 0 HD21 ASN A 46 13.133 -10.434 -0.538 1.00 0.00 H new ATOM 0 HD22 ASN A 46 11.438 -10.702 -0.955 1.00 0.00 H new ATOM 678 N MET A 47 9.672 -5.592 0.679 1.00 0.00 N ATOM 679 CA MET A 47 9.788 -4.463 -0.237 1.00 0.00 C ATOM 680 C MET A 47 9.315 -4.847 -1.635 1.00 0.00 C ATOM 681 O MET A 47 10.012 -4.615 -2.622 1.00 0.00 O ATOM 682 CB MET A 47 11.235 -3.970 -0.292 1.00 0.00 C ATOM 683 CG MET A 47 11.667 -3.213 0.953 1.00 0.00 C ATOM 684 SD MET A 47 11.350 -4.133 2.471 1.00 0.00 S ATOM 685 CE MET A 47 10.626 -2.855 3.496 1.00 0.00 C ATOM 0 H MET A 47 9.216 -5.372 1.565 1.00 0.00 H new ATOM 0 HA MET A 47 9.152 -3.659 0.134 1.00 0.00 H new ATOM 0 HB2 MET A 47 11.896 -4.825 -0.435 1.00 0.00 H new ATOM 0 HB3 MET A 47 11.357 -3.323 -1.161 1.00 0.00 H new ATOM 0 HG2 MET A 47 12.731 -2.987 0.885 1.00 0.00 H new ATOM 0 HG3 MET A 47 11.141 -2.259 0.994 1.00 0.00 H new ATOM 0 HE1 MET A 47 10.636 -3.175 4.538 1.00 0.00 H new ATOM 0 HE2 MET A 47 11.203 -1.936 3.393 1.00 0.00 H new ATOM 0 HE3 MET A 47 9.598 -2.676 3.182 1.00 0.00 H new ATOM 695 N ASN A 48 8.126 -5.436 -1.712 1.00 0.00 N ATOM 696 CA ASN A 48 7.560 -5.853 -2.990 1.00 0.00 C ATOM 697 C ASN A 48 6.253 -5.118 -3.272 1.00 0.00 C ATOM 698 O ASN A 48 5.510 -4.775 -2.352 1.00 0.00 O ATOM 699 CB ASN A 48 7.321 -7.364 -2.997 1.00 0.00 C ATOM 700 CG ASN A 48 7.460 -7.965 -4.382 1.00 0.00 C ATOM 701 OD1 ASN A 48 8.468 -8.596 -4.699 1.00 0.00 O ATOM 702 ND2 ASN A 48 6.444 -7.771 -5.216 1.00 0.00 N ATOM 0 H ASN A 48 7.536 -5.635 -0.904 1.00 0.00 H new ATOM 0 HA ASN A 48 8.274 -5.602 -3.775 1.00 0.00 H new ATOM 0 HB2 ASN A 48 8.030 -7.844 -2.323 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.323 -7.573 -2.612 1.00 0.00 H new ATOM 0 HD21 ASN A 48 6.481 -8.152 -6.162 1.00 0.00 H new ATOM 0 HD22 ASN A 48 5.628 -7.241 -4.911 1.00 0.00 H new ATOM 709 N LEU A 49 5.979 -4.880 -4.550 1.00 0.00 N ATOM 710 CA LEU A 49 4.761 -4.187 -4.955 1.00 0.00 C ATOM 711 C LEU A 49 3.604 -5.167 -5.115 1.00 0.00 C ATOM 712 O LEU A 49 2.503 -4.930 -4.618 1.00 0.00 O ATOM 713 CB LEU A 49 4.991 -3.433 -6.266 1.00 0.00 C ATOM 714 CG LEU A 49 4.166 -2.161 -6.463 1.00 0.00 C ATOM 715 CD1 LEU A 49 4.631 -1.070 -5.511 1.00 0.00 C ATOM 716 CD2 LEU A 49 4.255 -1.686 -7.906 1.00 0.00 C ATOM 0 H LEU A 49 6.584 -5.157 -5.323 1.00 0.00 H new ATOM 0 HA LEU A 49 4.502 -3.473 -4.173 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.047 -3.171 -6.330 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.780 -4.111 -7.093 1.00 0.00 H new ATOM 0 HG LEU A 49 3.124 -2.389 -6.240 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.032 -0.172 -5.666 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.514 -1.411 -4.482 1.00 0.00 H new ATOM 0 HD13 LEU A 49 5.680 -0.844 -5.702 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.662 -0.780 -8.028 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.295 -1.476 -8.156 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.872 -2.462 -8.569 1.00 0.00 H new ATOM 728 N ASP A 50 3.861 -6.270 -5.810 1.00 0.00 N ATOM 729 CA ASP A 50 2.842 -7.288 -6.033 1.00 0.00 C ATOM 730 C ASP A 50 2.369 -7.882 -4.710 1.00 0.00 C ATOM 731 O ASP A 50 1.186 -8.178 -4.540 1.00 0.00 O ATOM 732 CB ASP A 50 3.386 -8.395 -6.937 1.00 0.00 C ATOM 733 CG ASP A 50 3.798 -7.878 -8.302 1.00 0.00 C ATOM 734 OD1 ASP A 50 2.956 -7.247 -8.975 1.00 0.00 O ATOM 735 OD2 ASP A 50 4.961 -8.105 -8.697 1.00 0.00 O ATOM 0 H ASP A 50 4.767 -6.481 -6.229 1.00 0.00 H new ATOM 0 HA ASP A 50 1.991 -6.814 -6.523 1.00 0.00 H new ATOM 0 HB2 ASP A 50 4.244 -8.865 -6.455 1.00 0.00 H new ATOM 0 HB3 ASP A 50 2.626 -9.167 -7.058 1.00 0.00 H new ATOM 740 N GLN A 51 3.300 -8.054 -3.778 1.00 0.00 N ATOM 741 CA GLN A 51 2.978 -8.615 -2.471 1.00 0.00 C ATOM 742 C GLN A 51 2.365 -7.556 -1.560 1.00 0.00 C ATOM 743 O GLN A 51 1.424 -7.831 -0.817 1.00 0.00 O ATOM 744 CB GLN A 51 4.232 -9.200 -1.820 1.00 0.00 C ATOM 745 CG GLN A 51 5.014 -10.130 -2.733 1.00 0.00 C ATOM 746 CD GLN A 51 4.294 -11.440 -2.987 1.00 0.00 C ATOM 747 OE1 GLN A 51 3.906 -11.739 -4.116 1.00 0.00 O ATOM 748 NE2 GLN A 51 4.113 -12.230 -1.935 1.00 0.00 N ATOM 0 H GLN A 51 4.283 -7.813 -3.903 1.00 0.00 H new ATOM 0 HA GLN A 51 2.248 -9.411 -2.616 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.882 -8.384 -1.504 1.00 0.00 H new ATOM 0 HB3 GLN A 51 3.944 -9.745 -0.921 1.00 0.00 H new ATOM 0 HG2 GLN A 51 5.197 -9.630 -3.684 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.988 -10.335 -2.288 1.00 0.00 H new ATOM 0 HE21 GLN A 51 4.451 -11.942 -1.017 1.00 0.00 H new ATOM 0 HE22 GLN A 51 3.636 -13.125 -2.045 1.00 0.00 H new ATOM 757 N ALA A 52 2.905 -6.343 -1.624 1.00 0.00 N ATOM 758 CA ALA A 52 2.410 -5.242 -0.807 1.00 0.00 C ATOM 759 C ALA A 52 0.986 -4.863 -1.201 1.00 0.00 C ATOM 760 O ALA A 52 0.100 -4.776 -0.352 1.00 0.00 O ATOM 761 CB ALA A 52 3.332 -4.038 -0.930 1.00 0.00 C ATOM 0 H ALA A 52 3.685 -6.098 -2.233 1.00 0.00 H new ATOM 0 HA ALA A 52 2.396 -5.571 0.232 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.950 -3.223 -0.315 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.332 -4.310 -0.593 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.375 -3.717 -1.971 1.00 0.00 H new ATOM 767 N MET A 53 0.775 -4.638 -2.494 1.00 0.00 N ATOM 768 CA MET A 53 -0.542 -4.268 -2.999 1.00 0.00 C ATOM 769 C MET A 53 -1.612 -5.222 -2.477 1.00 0.00 C ATOM 770 O MET A 53 -2.523 -4.814 -1.757 1.00 0.00 O ATOM 771 CB MET A 53 -0.543 -4.270 -4.529 1.00 0.00 C ATOM 772 CG MET A 53 0.173 -3.076 -5.138 1.00 0.00 C ATOM 773 SD MET A 53 0.809 -3.417 -6.791 1.00 0.00 S ATOM 774 CE MET A 53 -0.696 -3.329 -7.757 1.00 0.00 C ATOM 0 H MET A 53 1.498 -4.705 -3.210 1.00 0.00 H new ATOM 0 HA MET A 53 -0.772 -3.263 -2.644 1.00 0.00 H new ATOM 0 HB2 MET A 53 -0.071 -5.186 -4.883 1.00 0.00 H new ATOM 0 HB3 MET A 53 -1.574 -4.285 -4.884 1.00 0.00 H new ATOM 0 HG2 MET A 53 -0.513 -2.230 -5.184 1.00 0.00 H new ATOM 0 HG3 MET A 53 0.998 -2.782 -4.489 1.00 0.00 H new ATOM 0 HE1 MET A 53 -0.462 -2.988 -8.766 1.00 0.00 H new ATOM 0 HE2 MET A 53 -1.156 -4.316 -7.805 1.00 0.00 H new ATOM 0 HE3 MET A 53 -1.388 -2.629 -7.289 1.00 0.00 H new ATOM 784 N SER A 54 -1.496 -6.494 -2.846 1.00 0.00 N ATOM 785 CA SER A 54 -2.455 -7.505 -2.418 1.00 0.00 C ATOM 786 C SER A 54 -2.628 -7.483 -0.903 1.00 0.00 C ATOM 787 O SER A 54 -3.726 -7.694 -0.389 1.00 0.00 O ATOM 788 CB SER A 54 -2.002 -8.894 -2.871 1.00 0.00 C ATOM 789 OG SER A 54 -2.996 -9.867 -2.606 1.00 0.00 O ATOM 0 H SER A 54 -0.747 -6.849 -3.441 1.00 0.00 H new ATOM 0 HA SER A 54 -3.416 -7.276 -2.879 1.00 0.00 H new ATOM 0 HB2 SER A 54 -1.781 -8.877 -3.938 1.00 0.00 H new ATOM 0 HB3 SER A 54 -1.079 -9.164 -2.358 1.00 0.00 H new ATOM 0 HG SER A 54 -2.682 -10.745 -2.906 1.00 0.00 H new ATOM 795 N ALA A 55 -1.534 -7.227 -0.192 1.00 0.00 N ATOM 796 CA ALA A 55 -1.564 -7.176 1.264 1.00 0.00 C ATOM 797 C ALA A 55 -2.487 -6.066 1.756 1.00 0.00 C ATOM 798 O ALA A 55 -3.058 -6.156 2.843 1.00 0.00 O ATOM 799 CB ALA A 55 -0.159 -6.977 1.813 1.00 0.00 C ATOM 0 H ALA A 55 -0.616 -7.052 -0.601 1.00 0.00 H new ATOM 0 HA ALA A 55 -1.955 -8.126 1.628 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -0.196 -6.941 2.902 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.475 -7.806 1.499 1.00 0.00 H new ATOM 0 HB3 ALA A 55 0.251 -6.042 1.432 1.00 0.00 H new ATOM 805 N LEU A 56 -2.630 -5.020 0.949 1.00 0.00 N ATOM 806 CA LEU A 56 -3.484 -3.892 1.302 1.00 0.00 C ATOM 807 C LEU A 56 -4.894 -4.084 0.752 1.00 0.00 C ATOM 808 O LEU A 56 -5.878 -3.968 1.483 1.00 0.00 O ATOM 809 CB LEU A 56 -2.888 -2.589 0.768 1.00 0.00 C ATOM 810 CG LEU A 56 -1.449 -2.287 1.187 1.00 0.00 C ATOM 811 CD1 LEU A 56 -0.934 -1.047 0.472 1.00 0.00 C ATOM 812 CD2 LEU A 56 -1.359 -2.111 2.696 1.00 0.00 C ATOM 0 H LEU A 56 -2.165 -4.930 0.046 1.00 0.00 H new ATOM 0 HA LEU A 56 -3.542 -3.838 2.389 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -2.931 -2.613 -0.321 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -3.521 -1.763 1.094 1.00 0.00 H new ATOM 0 HG LEU A 56 -0.823 -3.132 0.902 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.092 -0.847 0.783 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.962 -1.210 -0.605 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.563 -0.193 0.726 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -0.328 -1.897 2.976 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.998 -1.284 3.005 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -1.686 -3.026 3.189 1.00 0.00 H new ATOM 824 N LEU A 57 -4.984 -4.379 -0.540 1.00 0.00 N ATOM 825 CA LEU A 57 -6.274 -4.590 -1.188 1.00 0.00 C ATOM 826 C LEU A 57 -7.063 -5.691 -0.487 1.00 0.00 C ATOM 827 O LEU A 57 -8.250 -5.532 -0.204 1.00 0.00 O ATOM 828 CB LEU A 57 -6.073 -4.950 -2.662 1.00 0.00 C ATOM 829 CG LEU A 57 -5.625 -3.809 -3.576 1.00 0.00 C ATOM 830 CD1 LEU A 57 -4.107 -3.734 -3.632 1.00 0.00 C ATOM 831 CD2 LEU A 57 -6.204 -3.987 -4.972 1.00 0.00 C ATOM 0 H LEU A 57 -4.180 -4.478 -1.159 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.843 -3.663 -1.120 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -5.334 -5.749 -2.723 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -7.010 -5.352 -3.048 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.999 -2.871 -3.165 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.807 -2.916 -4.287 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.714 -3.559 -2.630 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.710 -4.673 -4.019 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -5.875 -3.166 -5.610 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -5.860 -4.932 -5.391 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.293 -3.990 -4.917 1.00 0.00 H new ATOM 843 N GLU A 58 -6.394 -6.805 -0.208 1.00 0.00 N ATOM 844 CA GLU A 58 -7.033 -7.931 0.462 1.00 0.00 C ATOM 845 C GLU A 58 -8.065 -7.446 1.477 1.00 0.00 C ATOM 846 O GLU A 58 -9.140 -8.030 1.614 1.00 0.00 O ATOM 847 CB GLU A 58 -5.985 -8.800 1.160 1.00 0.00 C ATOM 848 CG GLU A 58 -5.149 -8.045 2.179 1.00 0.00 C ATOM 849 CD GLU A 58 -5.759 -8.069 3.568 1.00 0.00 C ATOM 850 OE1 GLU A 58 -6.541 -8.998 3.857 1.00 0.00 O ATOM 851 OE2 GLU A 58 -5.453 -7.158 4.365 1.00 0.00 O ATOM 0 H GLU A 58 -5.411 -6.952 -0.435 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.544 -8.527 -0.294 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -6.487 -9.630 1.658 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.324 -9.231 0.408 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.150 -8.480 2.217 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.034 -7.011 1.855 1.00 0.00 H new