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 -156:sc= -2.81 (180deg=-2.21!) USER MOD Set 1.2: A 53 MET CE :methyl -108:sc= -1.2 (180deg=-0.0351) USER MOD Set 2.1: A 21 MET CE :methyl 154:sc= -7.98! (180deg=-5.95!) USER MOD Set 2.2: A 47 MET CE :methyl 156:sc= -5.94! (180deg=-0.96) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 164:sc= -0.0102 (180deg=-0.179) USER MOD Single : A 27 GLN : amide:sc= -0.079 K(o=-0.079,f=-1.2) USER MOD Single : A 29 THR OG1 : rot -14:sc= 0.0427 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= -5.01! K(o=-5!,f=-1.5) USER MOD Single : A 46 ASN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 48 ASN : amide:sc= -0.476 K(o=-0.48,f=-4!) USER MOD Single : A 51 GLN : amide:sc= -0.421 X(o=-0.42,f=-0.87) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 210 N ALA A 18 16.815 3.316 3.272 1.00 0.00 N ATOM 211 CA ALA A 18 15.628 3.924 3.860 1.00 0.00 C ATOM 212 C ALA A 18 14.961 4.885 2.882 1.00 0.00 C ATOM 213 O ALA A 18 13.740 4.881 2.727 1.00 0.00 O ATOM 214 CB ALA A 18 15.988 4.647 5.150 1.00 0.00 C ATOM 0 HA ALA A 18 14.919 3.128 4.088 1.00 0.00 H new ATOM 0 HB1 ALA A 18 15.092 5.096 5.578 1.00 0.00 H new ATOM 0 HB2 ALA A 18 16.412 3.936 5.859 1.00 0.00 H new ATOM 0 HB3 ALA A 18 16.719 5.427 4.938 1.00 0.00 H new ATOM 220 N TRP A 19 15.770 5.708 2.225 1.00 0.00 N ATOM 221 CA TRP A 19 15.258 6.676 1.261 1.00 0.00 C ATOM 222 C TRP A 19 14.593 5.972 0.084 1.00 0.00 C ATOM 223 O TRP A 19 13.608 6.463 -0.469 1.00 0.00 O ATOM 224 CB TRP A 19 16.389 7.576 0.760 1.00 0.00 C ATOM 225 CG TRP A 19 17.204 6.953 -0.332 1.00 0.00 C ATOM 226 CD1 TRP A 19 18.467 6.445 -0.225 1.00 0.00 C ATOM 227 CD2 TRP A 19 16.812 6.774 -1.698 1.00 0.00 C ATOM 228 NE1 TRP A 19 18.885 5.962 -1.442 1.00 0.00 N ATOM 229 CE2 TRP A 19 17.887 6.151 -2.361 1.00 0.00 C ATOM 230 CE3 TRP A 19 15.658 7.078 -2.424 1.00 0.00 C ATOM 231 CZ2 TRP A 19 17.840 5.828 -3.715 1.00 0.00 C ATOM 232 CZ3 TRP A 19 15.612 6.757 -3.768 1.00 0.00 C ATOM 233 CH2 TRP A 19 16.697 6.137 -4.402 1.00 0.00 C ATOM 0 H TRP A 19 16.783 5.725 2.342 1.00 0.00 H new ATOM 0 HA TRP A 19 14.510 7.290 1.763 1.00 0.00 H new ATOM 0 HB2 TRP A 19 15.965 8.513 0.398 1.00 0.00 H new ATOM 0 HB3 TRP A 19 17.043 7.824 1.596 1.00 0.00 H new ATOM 0 HD1 TRP A 19 19.052 6.426 0.683 1.00 0.00 H new ATOM 0 HE1 TRP A 19 19.791 5.533 -1.630 1.00 0.00 H new ATOM 0 HE3 TRP A 19 14.817 7.555 -1.944 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 18.676 5.351 -4.205 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 14.725 6.988 -4.339 1.00 0.00 H new ATOM 0 HH2 TRP A 19 16.630 5.898 -5.453 1.00 0.00 H new ATOM 244 N ILE A 20 15.136 4.820 -0.295 1.00 0.00 N ATOM 245 CA ILE A 20 14.593 4.048 -1.406 1.00 0.00 C ATOM 246 C ILE A 20 13.183 3.556 -1.096 1.00 0.00 C ATOM 247 O ILE A 20 12.279 3.672 -1.923 1.00 0.00 O ATOM 248 CB ILE A 20 15.485 2.839 -1.741 1.00 0.00 C ATOM 249 CG1 ILE A 20 16.847 3.309 -2.256 1.00 0.00 C ATOM 250 CG2 ILE A 20 14.804 1.946 -2.767 1.00 0.00 C ATOM 251 CD1 ILE A 20 17.825 2.180 -2.498 1.00 0.00 C ATOM 0 H ILE A 20 15.952 4.401 0.151 1.00 0.00 H new ATOM 0 HA ILE A 20 14.561 4.715 -2.268 1.00 0.00 H new ATOM 0 HB ILE A 20 15.642 2.259 -0.831 1.00 0.00 H new ATOM 0 HG12 ILE A 20 16.704 3.860 -3.185 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.278 4.004 -1.536 1.00 0.00 H new ATOM 0 HG21 ILE A 20 15.447 1.096 -2.993 1.00 0.00 H new ATOM 0 HG22 ILE A 20 13.856 1.587 -2.365 1.00 0.00 H new ATOM 0 HG23 ILE A 20 14.620 2.514 -3.679 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.768 2.587 -2.862 1.00 0.00 H new ATOM 0 HD12 ILE A 20 17.998 1.642 -1.566 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.415 1.496 -3.241 1.00 0.00 H new ATOM 263 N MET A 21 13.004 3.007 0.101 1.00 0.00 N ATOM 264 CA MET A 21 11.703 2.499 0.521 1.00 0.00 C ATOM 265 C MET A 21 10.580 3.408 0.030 1.00 0.00 C ATOM 266 O MET A 21 9.528 2.935 -0.399 1.00 0.00 O ATOM 267 CB MET A 21 11.647 2.377 2.045 1.00 0.00 C ATOM 268 CG MET A 21 10.251 2.108 2.582 1.00 0.00 C ATOM 269 SD MET A 21 10.268 1.153 4.111 1.00 0.00 S ATOM 270 CE MET A 21 9.087 -0.135 3.719 1.00 0.00 C ATOM 0 H MET A 21 13.743 2.903 0.797 1.00 0.00 H new ATOM 0 HA MET A 21 11.566 1.512 0.080 1.00 0.00 H new ATOM 0 HB2 MET A 21 12.310 1.572 2.361 1.00 0.00 H new ATOM 0 HB3 MET A 21 12.027 3.297 2.489 1.00 0.00 H new ATOM 0 HG2 MET A 21 9.744 3.057 2.756 1.00 0.00 H new ATOM 0 HG3 MET A 21 9.673 1.571 1.829 1.00 0.00 H new ATOM 0 HE1 MET A 21 9.306 -1.023 4.313 1.00 0.00 H new ATOM 0 HE2 MET A 21 8.080 0.214 3.946 1.00 0.00 H new ATOM 0 HE3 MET A 21 9.155 -0.381 2.659 1.00 0.00 H new ATOM 280 N SER A 22 10.812 4.716 0.097 1.00 0.00 N ATOM 281 CA SER A 22 9.818 5.691 -0.336 1.00 0.00 C ATOM 282 C SER A 22 9.457 5.483 -1.804 1.00 0.00 C ATOM 283 O SER A 22 8.284 5.513 -2.177 1.00 0.00 O ATOM 284 CB SER A 22 10.341 7.113 -0.124 1.00 0.00 C ATOM 285 OG SER A 22 10.166 7.526 1.220 1.00 0.00 O ATOM 0 H SER A 22 11.679 5.124 0.447 1.00 0.00 H new ATOM 0 HA SER A 22 8.920 5.549 0.265 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.398 7.158 -0.387 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.818 7.799 -0.790 1.00 0.00 H new ATOM 0 HG SER A 22 10.510 8.437 1.330 1.00 0.00 H new ATOM 291 N ARG A 23 10.474 5.271 -2.633 1.00 0.00 N ATOM 292 CA ARG A 23 10.266 5.060 -4.060 1.00 0.00 C ATOM 293 C ARG A 23 9.111 4.093 -4.303 1.00 0.00 C ATOM 294 O ARG A 23 8.217 4.367 -5.105 1.00 0.00 O ATOM 295 CB ARG A 23 11.542 4.520 -4.709 1.00 0.00 C ATOM 296 CG ARG A 23 12.630 5.568 -4.878 1.00 0.00 C ATOM 297 CD ARG A 23 13.570 5.216 -6.020 1.00 0.00 C ATOM 298 NE ARG A 23 13.102 5.747 -7.298 1.00 0.00 N ATOM 299 CZ ARG A 23 13.688 5.485 -8.461 1.00 0.00 C ATOM 300 NH1 ARG A 23 14.757 4.703 -8.507 1.00 0.00 N ATOM 301 NH2 ARG A 23 13.203 6.005 -9.581 1.00 0.00 N ATOM 0 H ARG A 23 11.451 5.241 -2.340 1.00 0.00 H new ATOM 0 HA ARG A 23 10.015 6.020 -4.511 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.929 3.701 -4.103 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.295 4.104 -5.686 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.174 6.540 -5.067 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.198 5.657 -3.952 1.00 0.00 H new ATOM 0 HD2 ARG A 23 14.564 5.610 -5.806 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.665 4.132 -6.091 1.00 0.00 H new ATOM 0 HE ARG A 23 12.281 6.352 -7.297 1.00 0.00 H new ATOM 0 HH11 ARG A 23 15.132 4.301 -7.648 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.205 4.504 -9.401 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.380 6.606 -9.549 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.653 5.803 -10.474 1.00 0.00 H new ATOM 315 N LEU A 24 9.136 2.962 -3.607 1.00 0.00 N ATOM 316 CA LEU A 24 8.091 1.954 -3.747 1.00 0.00 C ATOM 317 C LEU A 24 6.748 2.490 -3.260 1.00 0.00 C ATOM 318 O LEU A 24 5.693 2.090 -3.754 1.00 0.00 O ATOM 319 CB LEU A 24 8.463 0.693 -2.965 1.00 0.00 C ATOM 320 CG LEU A 24 9.863 0.133 -3.221 1.00 0.00 C ATOM 321 CD1 LEU A 24 10.266 -0.826 -2.112 1.00 0.00 C ATOM 322 CD2 LEU A 24 9.921 -0.559 -4.575 1.00 0.00 C ATOM 0 H LEU A 24 9.869 2.720 -2.940 1.00 0.00 H new ATOM 0 HA LEU A 24 8.000 1.705 -4.804 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.369 0.909 -1.901 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.735 -0.083 -3.199 1.00 0.00 H new ATOM 0 HG LEU A 24 10.569 0.963 -3.229 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.265 -1.214 -2.312 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.265 -0.299 -1.158 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.557 -1.653 -2.071 1.00 0.00 H new ATOM 0 HD21 LEU A 24 10.924 -0.951 -4.740 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.203 -1.379 -4.596 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.677 0.157 -5.360 1.00 0.00 H new ATOM 334 N ILE A 25 6.796 3.398 -2.291 1.00 0.00 N ATOM 335 CA ILE A 25 5.583 3.991 -1.741 1.00 0.00 C ATOM 336 C ILE A 25 4.878 4.862 -2.775 1.00 0.00 C ATOM 337 O ILE A 25 3.668 4.753 -2.974 1.00 0.00 O ATOM 338 CB ILE A 25 5.889 4.841 -0.493 1.00 0.00 C ATOM 339 CG1 ILE A 25 6.683 4.023 0.526 1.00 0.00 C ATOM 340 CG2 ILE A 25 4.598 5.358 0.124 1.00 0.00 C ATOM 341 CD1 ILE A 25 5.828 3.079 1.342 1.00 0.00 C ATOM 0 H ILE A 25 7.661 3.739 -1.871 1.00 0.00 H new ATOM 0 HA ILE A 25 4.929 3.166 -1.458 1.00 0.00 H new ATOM 0 HB ILE A 25 6.494 5.697 -0.793 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.446 3.448 0.002 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.203 4.704 1.200 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.830 5.957 1.005 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.068 5.973 -0.603 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.970 4.515 0.413 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.458 2.532 2.044 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.081 3.650 1.894 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.328 2.374 0.677 1.00 0.00 H new ATOM 353 N LYS A 26 5.644 5.725 -3.434 1.00 0.00 N ATOM 354 CA LYS A 26 5.095 6.613 -4.452 1.00 0.00 C ATOM 355 C LYS A 26 4.084 5.879 -5.327 1.00 0.00 C ATOM 356 O LYS A 26 2.910 6.245 -5.375 1.00 0.00 O ATOM 357 CB LYS A 26 6.218 7.183 -5.321 1.00 0.00 C ATOM 358 CG LYS A 26 5.788 8.363 -6.175 1.00 0.00 C ATOM 359 CD LYS A 26 6.649 8.494 -7.420 1.00 0.00 C ATOM 360 CE LYS A 26 6.438 9.835 -8.106 1.00 0.00 C ATOM 361 NZ LYS A 26 7.009 10.959 -7.313 1.00 0.00 N ATOM 0 H LYS A 26 6.647 5.828 -3.281 1.00 0.00 H new ATOM 0 HA LYS A 26 4.584 7.432 -3.946 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.042 7.492 -4.678 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.599 6.395 -5.971 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.744 8.242 -6.465 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.852 9.280 -5.589 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.699 8.384 -7.150 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.412 7.688 -8.114 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.900 9.815 -9.093 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.372 10.002 -8.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.092 11.802 -7.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.384 11.169 -6.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.950 10.692 -6.960 1.00 0.00 H new ATOM 375 N GLN A 27 4.548 4.842 -6.016 1.00 0.00 N ATOM 376 CA GLN A 27 3.683 4.056 -6.888 1.00 0.00 C ATOM 377 C GLN A 27 2.323 3.821 -6.238 1.00 0.00 C ATOM 378 O GLN A 27 1.281 4.088 -6.838 1.00 0.00 O ATOM 379 CB GLN A 27 4.341 2.716 -7.222 1.00 0.00 C ATOM 380 CG GLN A 27 5.408 2.814 -8.299 1.00 0.00 C ATOM 381 CD GLN A 27 4.823 2.905 -9.695 1.00 0.00 C ATOM 382 OE1 GLN A 27 4.261 3.930 -10.080 1.00 0.00 O ATOM 383 NE2 GLN A 27 4.952 1.828 -10.462 1.00 0.00 N ATOM 0 H GLN A 27 5.518 4.526 -5.988 1.00 0.00 H new ATOM 0 HA GLN A 27 3.532 4.618 -7.810 1.00 0.00 H new ATOM 0 HB2 GLN A 27 4.787 2.304 -6.317 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.573 2.014 -7.546 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.028 3.690 -8.112 1.00 0.00 H new ATOM 0 HG3 GLN A 27 6.060 1.943 -8.239 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.426 0.999 -10.102 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.578 1.830 -11.411 1.00 0.00 H new ATOM 392 N LEU A 28 2.340 3.319 -5.008 1.00 0.00 N ATOM 393 CA LEU A 28 1.108 3.046 -4.276 1.00 0.00 C ATOM 394 C LEU A 28 0.327 4.333 -4.028 1.00 0.00 C ATOM 395 O LEU A 28 -0.869 4.410 -4.311 1.00 0.00 O ATOM 396 CB LEU A 28 1.424 2.363 -2.944 1.00 0.00 C ATOM 397 CG LEU A 28 1.471 0.835 -2.969 1.00 0.00 C ATOM 398 CD1 LEU A 28 2.512 0.349 -3.965 1.00 0.00 C ATOM 399 CD2 LEU A 28 1.764 0.288 -1.579 1.00 0.00 C ATOM 0 H LEU A 28 3.193 3.093 -4.497 1.00 0.00 H new ATOM 0 HA LEU A 28 0.493 2.380 -4.882 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.387 2.731 -2.589 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.676 2.672 -2.214 1.00 0.00 H new ATOM 0 HG LEU A 28 0.495 0.466 -3.285 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.531 -0.741 -3.969 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.259 0.711 -4.962 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.493 0.728 -3.680 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.794 -0.801 -1.615 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.727 0.666 -1.235 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.982 0.607 -0.890 1.00 0.00 H new ATOM 411 N THR A 29 1.011 5.342 -3.499 1.00 0.00 N ATOM 412 CA THR A 29 0.382 6.626 -3.213 1.00 0.00 C ATOM 413 C THR A 29 -0.259 7.214 -4.465 1.00 0.00 C ATOM 414 O THR A 29 -1.140 8.069 -4.379 1.00 0.00 O ATOM 415 CB THR A 29 1.398 7.636 -2.647 1.00 0.00 C ATOM 416 OG1 THR A 29 2.416 7.903 -3.618 1.00 0.00 O ATOM 417 CG2 THR A 29 2.034 7.106 -1.371 1.00 0.00 C ATOM 0 H THR A 29 2.001 5.295 -3.260 1.00 0.00 H new ATOM 0 HA THR A 29 -0.389 6.441 -2.465 1.00 0.00 H new ATOM 0 HB THR A 29 0.868 8.559 -2.414 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.377 7.228 -4.327 1.00 0.00 H new ATOM 0 HG21 THR A 29 2.748 7.836 -0.990 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.260 6.931 -0.624 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.551 6.170 -1.584 1.00 0.00 H new ATOM 425 N ASP A 30 0.189 6.750 -5.627 1.00 0.00 N ATOM 426 CA ASP A 30 -0.343 7.230 -6.897 1.00 0.00 C ATOM 427 C ASP A 30 -1.546 6.398 -7.332 1.00 0.00 C ATOM 428 O ASP A 30 -2.302 6.798 -8.216 1.00 0.00 O ATOM 429 CB ASP A 30 0.739 7.186 -7.977 1.00 0.00 C ATOM 430 CG ASP A 30 1.689 8.365 -7.892 1.00 0.00 C ATOM 431 OD1 ASP A 30 2.622 8.317 -7.063 1.00 0.00 O ATOM 432 OD2 ASP A 30 1.500 9.335 -8.656 1.00 0.00 O ATOM 0 H ASP A 30 0.919 6.043 -5.715 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.667 8.262 -6.760 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.305 6.259 -7.883 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.267 7.173 -8.960 1.00 0.00 H new ATOM 437 N MET A 31 -1.715 5.239 -6.704 1.00 0.00 N ATOM 438 CA MET A 31 -2.826 4.351 -7.026 1.00 0.00 C ATOM 439 C MET A 31 -4.077 4.740 -6.244 1.00 0.00 C ATOM 440 O MET A 31 -5.082 5.148 -6.825 1.00 0.00 O ATOM 441 CB MET A 31 -2.451 2.899 -6.721 1.00 0.00 C ATOM 442 CG MET A 31 -1.457 2.309 -7.708 1.00 0.00 C ATOM 443 SD MET A 31 -0.590 0.874 -7.045 1.00 0.00 S ATOM 444 CE MET A 31 -1.938 -0.296 -6.894 1.00 0.00 C ATOM 0 H MET A 31 -1.097 4.893 -5.970 1.00 0.00 H new ATOM 0 HA MET A 31 -3.039 4.448 -8.091 1.00 0.00 H new ATOM 0 HB2 MET A 31 -2.030 2.844 -5.717 1.00 0.00 H new ATOM 0 HB3 MET A 31 -3.356 2.291 -6.721 1.00 0.00 H new ATOM 0 HG2 MET A 31 -1.982 2.023 -8.619 1.00 0.00 H new ATOM 0 HG3 MET A 31 -0.730 3.072 -7.986 1.00 0.00 H new ATOM 0 HE1 MET A 31 -1.690 -1.041 -6.138 1.00 0.00 H new ATOM 0 HE2 MET A 31 -2.846 0.231 -6.600 1.00 0.00 H new ATOM 0 HE3 MET A 31 -2.100 -0.790 -7.852 1.00 0.00 H new ATOM 454 N GLY A 32 -4.009 4.610 -4.923 1.00 0.00 N ATOM 455 CA GLY A 32 -5.142 4.952 -4.084 1.00 0.00 C ATOM 456 C GLY A 32 -5.002 4.417 -2.672 1.00 0.00 C ATOM 457 O GLY A 32 -5.973 3.947 -2.079 1.00 0.00 O ATOM 0 H GLY A 32 -3.189 4.274 -4.419 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.250 6.036 -4.049 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.054 4.555 -4.531 1.00 0.00 H new ATOM 461 N PHE A 33 -3.789 4.486 -2.133 1.00 0.00 N ATOM 462 CA PHE A 33 -3.523 4.003 -0.784 1.00 0.00 C ATOM 463 C PHE A 33 -2.550 4.925 -0.057 1.00 0.00 C ATOM 464 O PHE A 33 -1.613 5.467 -0.644 1.00 0.00 O ATOM 465 CB PHE A 33 -2.959 2.581 -0.830 1.00 0.00 C ATOM 466 CG PHE A 33 -3.666 1.687 -1.807 1.00 0.00 C ATOM 467 CD1 PHE A 33 -5.018 1.416 -1.665 1.00 0.00 C ATOM 468 CD2 PHE A 33 -2.981 1.117 -2.868 1.00 0.00 C ATOM 469 CE1 PHE A 33 -5.671 0.592 -2.562 1.00 0.00 C ATOM 470 CE2 PHE A 33 -3.629 0.293 -3.769 1.00 0.00 C ATOM 471 CZ PHE A 33 -4.976 0.031 -3.616 1.00 0.00 C ATOM 0 H PHE A 33 -2.975 4.872 -2.611 1.00 0.00 H new ATOM 0 HA PHE A 33 -4.465 3.995 -0.236 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.902 2.626 -1.091 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -3.023 2.141 0.165 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -5.567 1.854 -0.844 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.927 1.319 -2.993 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -6.724 0.387 -2.439 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -3.083 -0.145 -4.591 1.00 0.00 H new ATOM 0 HZ PHE A 33 -5.485 -0.611 -4.319 1.00 0.00 H new ATOM 481 N PRO A 34 -2.775 5.110 1.253 1.00 0.00 N ATOM 482 CA PRO A 34 -1.929 5.967 2.089 1.00 0.00 C ATOM 483 C PRO A 34 -0.543 5.372 2.311 1.00 0.00 C ATOM 484 O PRO A 34 -0.325 4.181 2.091 1.00 0.00 O ATOM 485 CB PRO A 34 -2.697 6.042 3.411 1.00 0.00 C ATOM 486 CG PRO A 34 -3.513 4.796 3.446 1.00 0.00 C ATOM 487 CD PRO A 34 -3.873 4.495 2.018 1.00 0.00 C ATOM 0 HA PRO A 34 -1.751 6.939 1.628 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -2.017 6.094 4.261 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -3.328 6.930 3.453 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.950 3.974 3.888 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -4.408 4.933 4.053 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -3.937 3.422 1.837 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.839 4.922 1.748 1.00 0.00 H new ATOM 495 N ARG A 35 0.391 6.210 2.749 1.00 0.00 N ATOM 496 CA ARG A 35 1.757 5.767 3.001 1.00 0.00 C ATOM 497 C ARG A 35 1.824 4.894 4.251 1.00 0.00 C ATOM 498 O ARG A 35 2.637 3.974 4.334 1.00 0.00 O ATOM 499 CB ARG A 35 2.687 6.972 3.157 1.00 0.00 C ATOM 500 CG ARG A 35 2.352 7.848 4.353 1.00 0.00 C ATOM 501 CD ARG A 35 2.827 9.278 4.146 1.00 0.00 C ATOM 502 NE ARG A 35 2.993 9.988 5.412 1.00 0.00 N ATOM 503 CZ ARG A 35 1.992 10.564 6.068 1.00 0.00 C ATOM 504 NH1 ARG A 35 0.760 10.513 5.582 1.00 0.00 N ATOM 505 NH2 ARG A 35 2.223 11.191 7.214 1.00 0.00 N ATOM 0 H ARG A 35 0.227 7.199 2.937 1.00 0.00 H new ATOM 0 HA ARG A 35 2.083 5.174 2.147 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.714 6.618 3.252 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.641 7.576 2.251 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.275 7.842 4.520 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.816 7.435 5.249 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.775 9.271 3.607 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.110 9.812 3.522 1.00 0.00 H new ATOM 0 HE ARG A 35 3.929 10.044 5.814 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.579 10.030 4.702 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.007 10.956 6.088 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.170 11.231 7.592 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.454 11.633 7.717 1.00 0.00 H new ATOM 519 N GLU A 36 0.964 5.191 5.220 1.00 0.00 N ATOM 520 CA GLU A 36 0.928 4.434 6.466 1.00 0.00 C ATOM 521 C GLU A 36 1.120 2.943 6.203 1.00 0.00 C ATOM 522 O GLU A 36 2.113 2.338 6.608 1.00 0.00 O ATOM 523 CB GLU A 36 -0.399 4.668 7.192 1.00 0.00 C ATOM 524 CG GLU A 36 -0.327 5.748 8.258 1.00 0.00 C ATOM 525 CD GLU A 36 -1.647 6.470 8.447 1.00 0.00 C ATOM 526 OE1 GLU A 36 -2.035 7.243 7.547 1.00 0.00 O ATOM 527 OE2 GLU A 36 -2.293 6.260 9.495 1.00 0.00 O ATOM 0 H GLU A 36 0.284 5.949 5.167 1.00 0.00 H new ATOM 0 HA GLU A 36 1.746 4.782 7.097 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.160 4.941 6.461 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.721 3.734 7.654 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -0.024 5.300 9.204 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.442 6.471 7.986 1.00 0.00 H new ATOM 534 N PRO A 37 0.147 2.335 5.507 1.00 0.00 N ATOM 535 CA PRO A 37 0.186 0.908 5.174 1.00 0.00 C ATOM 536 C PRO A 37 1.261 0.583 4.143 1.00 0.00 C ATOM 537 O PRO A 37 2.072 -0.321 4.342 1.00 0.00 O ATOM 538 CB PRO A 37 -1.207 0.641 4.597 1.00 0.00 C ATOM 539 CG PRO A 37 -1.661 1.961 4.077 1.00 0.00 C ATOM 540 CD PRO A 37 -1.065 2.994 4.993 1.00 0.00 C ATOM 0 HA PRO A 37 0.429 0.293 6.041 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.170 -0.106 3.804 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -1.886 0.262 5.361 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -1.328 2.111 3.050 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -2.749 2.025 4.072 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -0.827 3.914 4.460 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -1.750 3.260 5.798 1.00 0.00 H new ATOM 548 N ALA A 38 1.261 1.325 3.041 1.00 0.00 N ATOM 549 CA ALA A 38 2.239 1.117 1.980 1.00 0.00 C ATOM 550 C ALA A 38 3.622 0.836 2.555 1.00 0.00 C ATOM 551 O ALA A 38 4.353 -0.015 2.050 1.00 0.00 O ATOM 552 CB ALA A 38 2.284 2.327 1.059 1.00 0.00 C ATOM 0 H ALA A 38 0.595 2.076 2.859 1.00 0.00 H new ATOM 0 HA ALA A 38 1.931 0.246 1.402 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.018 2.158 0.272 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.302 2.481 0.612 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.564 3.211 1.633 1.00 0.00 H new ATOM 558 N GLU A 39 3.975 1.556 3.615 1.00 0.00 N ATOM 559 CA GLU A 39 5.273 1.384 4.258 1.00 0.00 C ATOM 560 C GLU A 39 5.278 0.147 5.151 1.00 0.00 C ATOM 561 O GLU A 39 6.112 -0.744 4.990 1.00 0.00 O ATOM 562 CB GLU A 39 5.627 2.623 5.082 1.00 0.00 C ATOM 563 CG GLU A 39 6.899 2.468 5.899 1.00 0.00 C ATOM 564 CD GLU A 39 6.952 3.414 7.082 1.00 0.00 C ATOM 565 OE1 GLU A 39 6.360 3.087 8.132 1.00 0.00 O ATOM 566 OE2 GLU A 39 7.587 4.483 6.958 1.00 0.00 O ATOM 0 H GLU A 39 3.381 2.264 4.047 1.00 0.00 H new ATOM 0 HA GLU A 39 6.022 1.250 3.477 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.737 3.475 4.412 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.799 2.851 5.754 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.974 1.441 6.256 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.762 2.646 5.258 1.00 0.00 H new ATOM 573 N GLU A 40 4.341 0.100 6.093 1.00 0.00 N ATOM 574 CA GLU A 40 4.238 -1.027 7.012 1.00 0.00 C ATOM 575 C GLU A 40 4.328 -2.352 6.261 1.00 0.00 C ATOM 576 O GLU A 40 5.211 -3.168 6.523 1.00 0.00 O ATOM 577 CB GLU A 40 2.924 -0.959 7.793 1.00 0.00 C ATOM 578 CG GLU A 40 2.990 -0.064 9.019 1.00 0.00 C ATOM 579 CD GLU A 40 3.782 1.206 8.773 1.00 0.00 C ATOM 580 OE1 GLU A 40 5.008 1.107 8.559 1.00 0.00 O ATOM 581 OE2 GLU A 40 3.176 2.297 8.794 1.00 0.00 O ATOM 0 H GLU A 40 3.643 0.829 6.239 1.00 0.00 H new ATOM 0 HA GLU A 40 5.072 -0.969 7.712 1.00 0.00 H new ATOM 0 HB2 GLU A 40 2.136 -0.598 7.132 1.00 0.00 H new ATOM 0 HB3 GLU A 40 2.643 -1.965 8.103 1.00 0.00 H new ATOM 0 HG2 GLU A 40 1.978 0.198 9.328 1.00 0.00 H new ATOM 0 HG3 GLU A 40 3.442 -0.616 9.843 1.00 0.00 H new ATOM 588 N ALA A 41 3.407 -2.559 5.326 1.00 0.00 N ATOM 589 CA ALA A 41 3.382 -3.783 4.535 1.00 0.00 C ATOM 590 C ALA A 41 4.744 -4.058 3.907 1.00 0.00 C ATOM 591 O ALA A 41 5.386 -5.065 4.209 1.00 0.00 O ATOM 592 CB ALA A 41 2.310 -3.695 3.459 1.00 0.00 C ATOM 0 H ALA A 41 2.668 -1.894 5.098 1.00 0.00 H new ATOM 0 HA ALA A 41 3.144 -4.612 5.201 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.303 -4.616 2.876 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.336 -3.554 3.927 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.522 -2.852 2.802 1.00 0.00 H new ATOM 598 N LEU A 42 5.179 -3.159 3.032 1.00 0.00 N ATOM 599 CA LEU A 42 6.466 -3.305 2.360 1.00 0.00 C ATOM 600 C LEU A 42 7.494 -3.946 3.286 1.00 0.00 C ATOM 601 O LEU A 42 8.033 -5.013 2.991 1.00 0.00 O ATOM 602 CB LEU A 42 6.972 -1.943 1.882 1.00 0.00 C ATOM 603 CG LEU A 42 6.441 -1.467 0.529 1.00 0.00 C ATOM 604 CD1 LEU A 42 6.768 0.003 0.315 1.00 0.00 C ATOM 605 CD2 LEU A 42 7.015 -2.313 -0.597 1.00 0.00 C ATOM 0 H LEU A 42 4.660 -2.321 2.771 1.00 0.00 H new ATOM 0 HA LEU A 42 6.326 -3.956 1.497 1.00 0.00 H new ATOM 0 HB2 LEU A 42 6.714 -1.197 2.634 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.060 -1.980 1.830 1.00 0.00 H new ATOM 0 HG LEU A 42 5.357 -1.581 0.525 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.383 0.324 -0.653 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.307 0.597 1.104 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.849 0.143 0.340 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.626 -1.960 -1.552 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.102 -2.232 -0.595 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.729 -3.355 -0.452 1.00 0.00 H new ATOM 617 N LYS A 43 7.762 -3.288 4.409 1.00 0.00 N ATOM 618 CA LYS A 43 8.723 -3.794 5.382 1.00 0.00 C ATOM 619 C LYS A 43 8.534 -5.291 5.607 1.00 0.00 C ATOM 620 O LYS A 43 9.496 -6.058 5.582 1.00 0.00 O ATOM 621 CB LYS A 43 8.577 -3.046 6.710 1.00 0.00 C ATOM 622 CG LYS A 43 9.077 -1.612 6.658 1.00 0.00 C ATOM 623 CD LYS A 43 9.308 -1.052 8.051 1.00 0.00 C ATOM 624 CE LYS A 43 10.580 -1.609 8.672 1.00 0.00 C ATOM 625 NZ LYS A 43 10.543 -1.550 10.159 1.00 0.00 N ATOM 0 H LYS A 43 7.327 -2.403 4.668 1.00 0.00 H new ATOM 0 HA LYS A 43 9.725 -3.628 4.986 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.527 -3.046 7.004 1.00 0.00 H new ATOM 0 HB3 LYS A 43 9.124 -3.585 7.483 1.00 0.00 H new ATOM 0 HG2 LYS A 43 10.006 -1.570 6.089 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.352 -0.992 6.131 1.00 0.00 H new ATOM 0 HD2 LYS A 43 9.372 0.035 8.001 1.00 0.00 H new ATOM 0 HD3 LYS A 43 8.456 -1.292 8.687 1.00 0.00 H new ATOM 0 HE2 LYS A 43 10.718 -2.642 8.353 1.00 0.00 H new ATOM 0 HE3 LYS A 43 11.439 -1.046 8.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 11.428 -1.939 10.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 10.437 -0.562 10.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 9.738 -2.109 10.509 1.00 0.00 H new ATOM 639 N SER A 44 7.288 -5.699 5.824 1.00 0.00 N ATOM 640 CA SER A 44 6.973 -7.104 6.055 1.00 0.00 C ATOM 641 C SER A 44 6.969 -7.882 4.743 1.00 0.00 C ATOM 642 O SER A 44 7.106 -9.105 4.733 1.00 0.00 O ATOM 643 CB SER A 44 5.614 -7.238 6.745 1.00 0.00 C ATOM 644 OG SER A 44 5.681 -6.805 8.092 1.00 0.00 O ATOM 0 H SER A 44 6.480 -5.077 5.845 1.00 0.00 H new ATOM 0 HA SER A 44 7.744 -7.522 6.703 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.870 -6.650 6.207 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.286 -8.277 6.710 1.00 0.00 H new ATOM 0 HG SER A 44 4.800 -6.899 8.510 1.00 0.00 H new ATOM 650 N ASN A 45 6.810 -7.164 3.636 1.00 0.00 N ATOM 651 CA ASN A 45 6.787 -7.786 2.317 1.00 0.00 C ATOM 652 C ASN A 45 8.174 -7.762 1.680 1.00 0.00 C ATOM 653 O ASN A 45 8.305 -7.691 0.459 1.00 0.00 O ATOM 654 CB ASN A 45 5.785 -7.070 1.410 1.00 0.00 C ATOM 655 CG ASN A 45 4.347 -7.367 1.790 1.00 0.00 C ATOM 656 OD1 ASN A 45 3.903 -8.514 1.736 1.00 0.00 O ATOM 657 ND2 ASN A 45 3.611 -6.331 2.176 1.00 0.00 N ATOM 0 H ASN A 45 6.695 -6.151 3.626 1.00 0.00 H new ATOM 0 HA ASN A 45 6.480 -8.825 2.438 1.00 0.00 H new ATOM 0 HB2 ASN A 45 5.957 -5.995 1.461 1.00 0.00 H new ATOM 0 HB3 ASN A 45 5.955 -7.371 0.376 1.00 0.00 H new ATOM 0 HD21 ASN A 45 2.636 -6.469 2.443 1.00 0.00 H new ATOM 0 HD22 ASN A 45 4.021 -5.397 2.206 1.00 0.00 H new ATOM 664 N ASN A 46 9.204 -7.824 2.517 1.00 0.00 N ATOM 665 CA ASN A 46 10.581 -7.809 2.036 1.00 0.00 C ATOM 666 C ASN A 46 10.757 -6.784 0.921 1.00 0.00 C ATOM 667 O ASN A 46 11.504 -7.009 -0.031 1.00 0.00 O ATOM 668 CB ASN A 46 10.983 -9.198 1.536 1.00 0.00 C ATOM 669 CG ASN A 46 11.379 -10.128 2.667 1.00 0.00 C ATOM 670 OD1 ASN A 46 10.704 -10.197 3.694 1.00 0.00 O ATOM 671 ND2 ASN A 46 12.479 -10.849 2.482 1.00 0.00 N ATOM 0 H ASN A 46 9.112 -7.885 3.531 1.00 0.00 H new ATOM 0 HA ASN A 46 11.227 -7.528 2.868 1.00 0.00 H new ATOM 0 HB2 ASN A 46 10.152 -9.636 0.983 1.00 0.00 H new ATOM 0 HB3 ASN A 46 11.816 -9.103 0.839 1.00 0.00 H new ATOM 0 HD21 ASN A 46 12.795 -11.492 3.208 1.00 0.00 H new ATOM 0 HD22 ASN A 46 13.008 -10.759 1.614 1.00 0.00 H new ATOM 678 N MET A 47 10.063 -5.657 1.045 1.00 0.00 N ATOM 679 CA MET A 47 10.144 -4.596 0.048 1.00 0.00 C ATOM 680 C MET A 47 9.570 -5.059 -1.287 1.00 0.00 C ATOM 681 O MET A 47 10.146 -4.803 -2.343 1.00 0.00 O ATOM 682 CB MET A 47 11.596 -4.149 -0.136 1.00 0.00 C ATOM 683 CG MET A 47 12.311 -3.854 1.173 1.00 0.00 C ATOM 684 SD MET A 47 12.114 -2.141 1.701 1.00 0.00 S ATOM 685 CE MET A 47 10.981 -2.339 3.074 1.00 0.00 C ATOM 0 H MET A 47 9.439 -5.455 1.826 1.00 0.00 H new ATOM 0 HA MET A 47 9.554 -3.752 0.404 1.00 0.00 H new ATOM 0 HB2 MET A 47 12.142 -4.926 -0.672 1.00 0.00 H new ATOM 0 HB3 MET A 47 11.616 -3.256 -0.761 1.00 0.00 H new ATOM 0 HG2 MET A 47 11.927 -4.516 1.949 1.00 0.00 H new ATOM 0 HG3 MET A 47 13.372 -4.076 1.061 1.00 0.00 H new ATOM 0 HE1 MET A 47 11.084 -1.495 3.755 1.00 0.00 H new ATOM 0 HE2 MET A 47 9.958 -2.380 2.699 1.00 0.00 H new ATOM 0 HE3 MET A 47 11.210 -3.263 3.604 1.00 0.00 H new ATOM 695 N ASN A 48 8.431 -5.743 -1.231 1.00 0.00 N ATOM 696 CA ASN A 48 7.780 -6.243 -2.436 1.00 0.00 C ATOM 697 C ASN A 48 6.537 -5.421 -2.763 1.00 0.00 C ATOM 698 O ASN A 48 5.752 -5.083 -1.876 1.00 0.00 O ATOM 699 CB ASN A 48 7.401 -7.715 -2.263 1.00 0.00 C ATOM 700 CG ASN A 48 8.612 -8.627 -2.258 1.00 0.00 C ATOM 701 OD1 ASN A 48 9.717 -8.209 -1.910 1.00 0.00 O ATOM 702 ND2 ASN A 48 8.410 -9.881 -2.647 1.00 0.00 N ATOM 0 H ASN A 48 7.941 -5.963 -0.364 1.00 0.00 H new ATOM 0 HA ASN A 48 8.483 -6.151 -3.264 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.853 -7.839 -1.329 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.730 -8.012 -3.069 1.00 0.00 H new ATOM 0 HD21 ASN A 48 9.188 -10.541 -2.666 1.00 0.00 H new ATOM 0 HD22 ASN A 48 7.477 -10.184 -2.927 1.00 0.00 H new ATOM 709 N LEU A 49 6.364 -5.103 -4.041 1.00 0.00 N ATOM 710 CA LEU A 49 5.215 -4.321 -4.487 1.00 0.00 C ATOM 711 C LEU A 49 3.992 -5.212 -4.679 1.00 0.00 C ATOM 712 O LEU A 49 2.987 -5.062 -3.984 1.00 0.00 O ATOM 713 CB LEU A 49 5.543 -3.596 -5.793 1.00 0.00 C ATOM 714 CG LEU A 49 4.811 -2.274 -6.028 1.00 0.00 C ATOM 715 CD1 LEU A 49 5.169 -1.266 -4.948 1.00 0.00 C ATOM 716 CD2 LEU A 49 5.140 -1.721 -7.407 1.00 0.00 C ATOM 0 H LEU A 49 7.004 -5.374 -4.787 1.00 0.00 H new ATOM 0 HA LEU A 49 4.987 -3.584 -3.717 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.616 -3.404 -5.819 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.318 -4.265 -6.623 1.00 0.00 H new ATOM 0 HG LEU A 49 3.738 -2.461 -5.980 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.639 -0.332 -5.132 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.882 -1.660 -3.973 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.243 -1.082 -4.963 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.611 -0.780 -7.557 1.00 0.00 H new ATOM 0 HD22 LEU A 49 6.214 -1.550 -7.484 1.00 0.00 H new ATOM 0 HD23 LEU A 49 4.832 -2.437 -8.169 1.00 0.00 H new ATOM 728 N ASP A 50 4.085 -6.140 -5.625 1.00 0.00 N ATOM 729 CA ASP A 50 2.987 -7.057 -5.907 1.00 0.00 C ATOM 730 C ASP A 50 2.455 -7.680 -4.620 1.00 0.00 C ATOM 731 O ASP A 50 1.245 -7.751 -4.409 1.00 0.00 O ATOM 732 CB ASP A 50 3.446 -8.156 -6.867 1.00 0.00 C ATOM 733 CG ASP A 50 3.325 -7.742 -8.321 1.00 0.00 C ATOM 734 OD1 ASP A 50 2.327 -7.076 -8.666 1.00 0.00 O ATOM 735 OD2 ASP A 50 4.228 -8.085 -9.113 1.00 0.00 O ATOM 0 H ASP A 50 4.910 -6.277 -6.210 1.00 0.00 H new ATOM 0 HA ASP A 50 2.183 -6.489 -6.374 1.00 0.00 H new ATOM 0 HB2 ASP A 50 4.483 -8.414 -6.651 1.00 0.00 H new ATOM 0 HB3 ASP A 50 2.852 -9.054 -6.697 1.00 0.00 H new ATOM 740 N GLN A 51 3.368 -8.129 -3.764 1.00 0.00 N ATOM 741 CA GLN A 51 2.989 -8.747 -2.499 1.00 0.00 C ATOM 742 C GLN A 51 2.324 -7.732 -1.575 1.00 0.00 C ATOM 743 O GLN A 51 1.321 -8.032 -0.927 1.00 0.00 O ATOM 744 CB GLN A 51 4.217 -9.350 -1.814 1.00 0.00 C ATOM 745 CG GLN A 51 4.636 -10.692 -2.390 1.00 0.00 C ATOM 746 CD GLN A 51 3.529 -11.726 -2.327 1.00 0.00 C ATOM 747 OE1 GLN A 51 2.704 -11.825 -3.235 1.00 0.00 O ATOM 748 NE2 GLN A 51 3.506 -12.504 -1.251 1.00 0.00 N ATOM 0 H GLN A 51 4.374 -8.076 -3.924 1.00 0.00 H new ATOM 0 HA GLN A 51 2.273 -9.541 -2.711 1.00 0.00 H new ATOM 0 HB2 GLN A 51 5.050 -8.652 -1.899 1.00 0.00 H new ATOM 0 HB3 GLN A 51 4.008 -9.469 -0.751 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.944 -10.558 -3.427 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.505 -11.062 -1.845 1.00 0.00 H new ATOM 0 HE21 GLN A 51 4.210 -12.387 -0.522 1.00 0.00 H new ATOM 0 HE22 GLN A 51 2.784 -13.218 -1.153 1.00 0.00 H new ATOM 757 N ALA A 52 2.889 -6.530 -1.520 1.00 0.00 N ATOM 758 CA ALA A 52 2.349 -5.471 -0.677 1.00 0.00 C ATOM 759 C ALA A 52 0.940 -5.086 -1.113 1.00 0.00 C ATOM 760 O ALA A 52 -0.010 -5.187 -0.337 1.00 0.00 O ATOM 761 CB ALA A 52 3.264 -4.255 -0.707 1.00 0.00 C ATOM 0 H ALA A 52 3.720 -6.266 -2.049 1.00 0.00 H new ATOM 0 HA ALA A 52 2.294 -5.846 0.345 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.849 -3.471 -0.073 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.252 -4.534 -0.340 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.348 -3.888 -1.730 1.00 0.00 H new ATOM 767 N MET A 53 0.812 -4.643 -2.360 1.00 0.00 N ATOM 768 CA MET A 53 -0.483 -4.243 -2.899 1.00 0.00 C ATOM 769 C MET A 53 -1.569 -5.237 -2.499 1.00 0.00 C ATOM 770 O MET A 53 -2.544 -4.873 -1.842 1.00 0.00 O ATOM 771 CB MET A 53 -0.413 -4.134 -4.424 1.00 0.00 C ATOM 772 CG MET A 53 0.193 -2.827 -4.912 1.00 0.00 C ATOM 773 SD MET A 53 0.778 -2.927 -6.614 1.00 0.00 S ATOM 774 CE MET A 53 -0.760 -3.212 -7.485 1.00 0.00 C ATOM 0 H MET A 53 1.588 -4.552 -3.015 1.00 0.00 H new ATOM 0 HA MET A 53 -0.736 -3.268 -2.483 1.00 0.00 H new ATOM 0 HB2 MET A 53 0.175 -4.965 -4.813 1.00 0.00 H new ATOM 0 HB3 MET A 53 -1.418 -4.235 -4.834 1.00 0.00 H new ATOM 0 HG2 MET A 53 -0.551 -2.034 -4.833 1.00 0.00 H new ATOM 0 HG3 MET A 53 1.023 -2.551 -4.262 1.00 0.00 H new ATOM 0 HE1 MET A 53 -0.792 -4.243 -7.839 1.00 0.00 H new ATOM 0 HE2 MET A 53 -1.598 -3.033 -6.811 1.00 0.00 H new ATOM 0 HE3 MET A 53 -0.827 -2.534 -8.336 1.00 0.00 H new ATOM 784 N SER A 54 -1.394 -6.492 -2.899 1.00 0.00 N ATOM 785 CA SER A 54 -2.361 -7.537 -2.586 1.00 0.00 C ATOM 786 C SER A 54 -2.629 -7.596 -1.085 1.00 0.00 C ATOM 787 O SER A 54 -3.761 -7.812 -0.654 1.00 0.00 O ATOM 788 CB SER A 54 -1.856 -8.894 -3.079 1.00 0.00 C ATOM 789 OG SER A 54 -2.818 -9.909 -2.852 1.00 0.00 O ATOM 0 H SER A 54 -0.591 -6.810 -3.441 1.00 0.00 H new ATOM 0 HA SER A 54 -3.294 -7.298 -3.096 1.00 0.00 H new ATOM 0 HB2 SER A 54 -1.628 -8.836 -4.143 1.00 0.00 H new ATOM 0 HB3 SER A 54 -0.927 -9.148 -2.568 1.00 0.00 H new ATOM 0 HG SER A 54 -2.472 -10.766 -3.177 1.00 0.00 H new ATOM 795 N ALA A 55 -1.578 -7.402 -0.294 1.00 0.00 N ATOM 796 CA ALA A 55 -1.699 -7.431 1.158 1.00 0.00 C ATOM 797 C ALA A 55 -2.576 -6.289 1.659 1.00 0.00 C ATOM 798 O ALA A 55 -3.148 -6.362 2.747 1.00 0.00 O ATOM 799 CB ALA A 55 -0.323 -7.366 1.803 1.00 0.00 C ATOM 0 H ALA A 55 -0.633 -7.223 -0.635 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.176 -8.370 1.440 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -0.428 -7.388 2.888 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.272 -8.220 1.478 1.00 0.00 H new ATOM 0 HB3 ALA A 55 0.175 -6.443 1.506 1.00 0.00 H new ATOM 805 N LEU A 56 -2.677 -5.232 0.859 1.00 0.00 N ATOM 806 CA LEU A 56 -3.484 -4.072 1.222 1.00 0.00 C ATOM 807 C LEU A 56 -4.905 -4.209 0.685 1.00 0.00 C ATOM 808 O LEU A 56 -5.876 -4.095 1.434 1.00 0.00 O ATOM 809 CB LEU A 56 -2.843 -2.792 0.683 1.00 0.00 C ATOM 810 CG LEU A 56 -1.394 -2.540 1.101 1.00 0.00 C ATOM 811 CD1 LEU A 56 -0.814 -1.364 0.330 1.00 0.00 C ATOM 812 CD2 LEU A 56 -1.305 -2.294 2.600 1.00 0.00 C ATOM 0 H LEU A 56 -2.210 -5.155 -0.045 1.00 0.00 H new ATOM 0 HA LEU A 56 -3.530 -4.017 2.310 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -2.887 -2.818 -0.406 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -3.446 -1.943 1.006 1.00 0.00 H new ATOM 0 HG LEU A 56 -0.808 -3.428 0.865 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.218 -1.199 0.640 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.842 -1.580 -0.738 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.402 -0.469 0.535 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -0.266 -2.117 2.879 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.905 -1.422 2.862 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -1.680 -3.167 3.135 1.00 0.00 H new ATOM 824 N LEU A 57 -5.019 -4.454 -0.615 1.00 0.00 N ATOM 825 CA LEU A 57 -6.322 -4.608 -1.253 1.00 0.00 C ATOM 826 C LEU A 57 -7.137 -5.701 -0.569 1.00 0.00 C ATOM 827 O LEU A 57 -8.275 -5.474 -0.159 1.00 0.00 O ATOM 828 CB LEU A 57 -6.150 -4.938 -2.737 1.00 0.00 C ATOM 829 CG LEU A 57 -5.862 -3.752 -3.659 1.00 0.00 C ATOM 830 CD1 LEU A 57 -5.029 -4.194 -4.852 1.00 0.00 C ATOM 831 CD2 LEU A 57 -7.161 -3.110 -4.122 1.00 0.00 C ATOM 0 H LEU A 57 -4.225 -4.550 -1.248 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.860 -3.665 -1.157 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -5.336 -5.656 -2.837 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -7.056 -5.432 -3.086 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.292 -3.010 -3.099 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.834 -3.337 -5.497 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.083 -4.608 -4.502 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.572 -4.954 -5.413 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -6.937 -2.268 -4.777 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -7.756 -3.844 -4.665 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.721 -2.757 -3.256 1.00 0.00 H new ATOM 843 N GLU A 58 -6.546 -6.885 -0.448 1.00 0.00 N ATOM 844 CA GLU A 58 -7.218 -8.012 0.188 1.00 0.00 C ATOM 845 C GLU A 58 -8.106 -7.539 1.335 1.00 0.00 C ATOM 846 O GLU A 58 -9.193 -8.074 1.556 1.00 0.00 O ATOM 847 CB GLU A 58 -6.191 -9.021 0.706 1.00 0.00 C ATOM 848 CG GLU A 58 -5.485 -8.574 1.975 1.00 0.00 C ATOM 849 CD GLU A 58 -6.294 -8.860 3.225 1.00 0.00 C ATOM 850 OE1 GLU A 58 -7.120 -9.796 3.196 1.00 0.00 O ATOM 851 OE2 GLU A 58 -6.101 -8.147 4.232 1.00 0.00 O ATOM 0 H GLU A 58 -5.604 -7.089 -0.782 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.847 -8.496 -0.560 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -6.691 -9.971 0.894 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.447 -9.200 -0.070 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.522 -9.079 2.047 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.281 -7.505 1.915 1.00 0.00 H new