USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=10 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 48 ASN : amide:sc= -0.878 K(o=-1.4,f=-3.3!) USER MOD Set 1.2: A 51 GLN : amide:sc= -0.515 K(o=-1.4,f=-3.5) USER MOD Set 2.1: A 21 MET CE :methyl -170:sc= -7.09! (180deg=-7.04!) USER MOD Set 2.2: A 47 MET CE :methyl -109:sc= -2.15 (180deg=-5.02!) 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= -0.975 K(o=-0.98,f=-3.1!) USER MOD Single : A 29 THR OG1 : rot -13:sc= 0.743 USER MOD Single : A 31 MET CE :methyl 157:sc= -4.73! (180deg=-5.15!) 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 :FLIP amide:sc= -3.64! C(o=-5.1!,f=-3.6!) USER MOD Single : A 46 ASN :FLIP amide:sc= 1.05 F(o=-0.63,f=1) USER MOD Single : A 53 MET CE :methyl 144:sc= -0.495 (180deg=-2.75!) USER MOD Single : A 54 SER OG : rot 83:sc= 0.347 USER MOD ----------------------------------------------------------------- ATOM 210 N ALA A 18 16.537 3.335 3.388 1.00 0.00 N ATOM 211 CA ALA A 18 15.538 4.237 3.945 1.00 0.00 C ATOM 212 C ALA A 18 14.922 5.113 2.859 1.00 0.00 C ATOM 213 O ALA A 18 13.719 5.048 2.605 1.00 0.00 O ATOM 214 CB ALA A 18 16.156 5.101 5.035 1.00 0.00 C ATOM 0 HA ALA A 18 14.743 3.633 4.382 1.00 0.00 H new ATOM 0 HB1 ALA A 18 15.398 5.770 5.442 1.00 0.00 H new ATOM 0 HB2 ALA A 18 16.542 4.463 5.830 1.00 0.00 H new ATOM 0 HB3 ALA A 18 16.971 5.690 4.614 1.00 0.00 H new ATOM 220 N TRP A 19 15.753 5.931 2.224 1.00 0.00 N ATOM 221 CA TRP A 19 15.289 6.820 1.165 1.00 0.00 C ATOM 222 C TRP A 19 14.639 6.029 0.035 1.00 0.00 C ATOM 223 O TRP A 19 13.681 6.491 -0.586 1.00 0.00 O ATOM 224 CB TRP A 19 16.453 7.649 0.620 1.00 0.00 C ATOM 225 CG TRP A 19 17.285 6.914 -0.387 1.00 0.00 C ATOM 226 CD1 TRP A 19 18.533 6.394 -0.196 1.00 0.00 C ATOM 227 CD2 TRP A 19 16.928 6.620 -1.742 1.00 0.00 C ATOM 228 NE1 TRP A 19 18.974 5.794 -1.351 1.00 0.00 N ATOM 229 CE2 TRP A 19 18.008 5.918 -2.314 1.00 0.00 C ATOM 230 CE3 TRP A 19 15.802 6.879 -2.528 1.00 0.00 C ATOM 231 CZ2 TRP A 19 17.992 5.475 -3.634 1.00 0.00 C ATOM 232 CZ3 TRP A 19 15.788 6.439 -3.837 1.00 0.00 C ATOM 233 CH2 TRP A 19 16.876 5.743 -4.380 1.00 0.00 C ATOM 0 H TRP A 19 16.751 5.997 2.424 1.00 0.00 H new ATOM 0 HA TRP A 19 14.542 7.491 1.590 1.00 0.00 H new ATOM 0 HB2 TRP A 19 16.060 8.557 0.163 1.00 0.00 H new ATOM 0 HB3 TRP A 19 17.089 7.959 1.449 1.00 0.00 H new ATOM 0 HD1 TRP A 19 19.091 6.447 0.727 1.00 0.00 H new ATOM 0 HE1 TRP A 19 19.875 5.331 -1.472 1.00 0.00 H new ATOM 0 HE3 TRP A 19 14.958 7.414 -2.119 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 18.830 4.939 -4.054 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 14.923 6.635 -4.453 1.00 0.00 H new ATOM 0 HH2 TRP A 19 16.833 5.412 -5.407 1.00 0.00 H new ATOM 244 N ILE A 20 15.164 4.837 -0.225 1.00 0.00 N ATOM 245 CA ILE A 20 14.633 3.982 -1.279 1.00 0.00 C ATOM 246 C ILE A 20 13.203 3.551 -0.970 1.00 0.00 C ATOM 247 O ILE A 20 12.345 3.534 -1.851 1.00 0.00 O ATOM 248 CB ILE A 20 15.504 2.728 -1.479 1.00 0.00 C ATOM 249 CG1 ILE A 20 16.898 3.122 -1.971 1.00 0.00 C ATOM 250 CG2 ILE A 20 14.840 1.774 -2.461 1.00 0.00 C ATOM 251 CD1 ILE A 20 17.862 1.959 -2.048 1.00 0.00 C ATOM 0 H ILE A 20 15.957 4.441 0.280 1.00 0.00 H new ATOM 0 HA ILE A 20 14.642 4.570 -2.197 1.00 0.00 H new ATOM 0 HB ILE A 20 15.608 2.219 -0.521 1.00 0.00 H new ATOM 0 HG12 ILE A 20 16.811 3.577 -2.957 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.309 3.881 -1.305 1.00 0.00 H new ATOM 0 HG21 ILE A 20 15.467 0.892 -2.592 1.00 0.00 H new ATOM 0 HG22 ILE A 20 13.867 1.473 -2.074 1.00 0.00 H new ATOM 0 HG23 ILE A 20 14.710 2.273 -3.421 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.830 2.312 -2.404 1.00 0.00 H new ATOM 0 HD12 ILE A 20 17.979 1.517 -1.059 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.473 1.209 -2.737 1.00 0.00 H new ATOM 263 N MET A 21 12.955 3.204 0.289 1.00 0.00 N ATOM 264 CA MET A 21 11.629 2.775 0.716 1.00 0.00 C ATOM 265 C MET A 21 10.545 3.627 0.062 1.00 0.00 C ATOM 266 O MET A 21 9.528 3.108 -0.397 1.00 0.00 O ATOM 267 CB MET A 21 11.508 2.858 2.239 1.00 0.00 C ATOM 268 CG MET A 21 10.100 2.603 2.752 1.00 0.00 C ATOM 269 SD MET A 21 9.339 1.151 2.000 1.00 0.00 S ATOM 270 CE MET A 21 8.978 0.168 3.453 1.00 0.00 C ATOM 0 H MET A 21 13.655 3.212 1.031 1.00 0.00 H new ATOM 0 HA MET A 21 11.492 1.740 0.403 1.00 0.00 H new ATOM 0 HB2 MET A 21 12.187 2.133 2.689 1.00 0.00 H new ATOM 0 HB3 MET A 21 11.832 3.845 2.568 1.00 0.00 H new ATOM 0 HG2 MET A 21 10.130 2.474 3.834 1.00 0.00 H new ATOM 0 HG3 MET A 21 9.481 3.478 2.552 1.00 0.00 H new ATOM 0 HE1 MET A 21 8.669 -0.832 3.148 1.00 0.00 H new ATOM 0 HE2 MET A 21 9.870 0.099 4.076 1.00 0.00 H new ATOM 0 HE3 MET A 21 8.175 0.638 4.020 1.00 0.00 H new ATOM 280 N SER A 22 10.771 4.936 0.023 1.00 0.00 N ATOM 281 CA SER A 22 9.812 5.860 -0.571 1.00 0.00 C ATOM 282 C SER A 22 9.502 5.468 -2.013 1.00 0.00 C ATOM 283 O SER A 22 8.340 5.341 -2.397 1.00 0.00 O ATOM 284 CB SER A 22 10.353 7.290 -0.525 1.00 0.00 C ATOM 285 OG SER A 22 9.404 8.211 -1.034 1.00 0.00 O ATOM 0 H SER A 22 11.610 5.381 0.396 1.00 0.00 H new ATOM 0 HA SER A 22 8.890 5.809 0.008 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.606 7.554 0.502 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.273 7.353 -1.106 1.00 0.00 H new ATOM 0 HG SER A 22 9.773 9.118 -0.992 1.00 0.00 H new ATOM 291 N ARG A 23 10.552 5.279 -2.806 1.00 0.00 N ATOM 292 CA ARG A 23 10.393 4.903 -4.206 1.00 0.00 C ATOM 293 C ARG A 23 9.213 3.951 -4.383 1.00 0.00 C ATOM 294 O ARG A 23 8.296 4.220 -5.161 1.00 0.00 O ATOM 295 CB ARG A 23 11.673 4.247 -4.728 1.00 0.00 C ATOM 296 CG ARG A 23 12.819 5.225 -4.930 1.00 0.00 C ATOM 297 CD ARG A 23 13.787 4.737 -5.997 1.00 0.00 C ATOM 298 NE ARG A 23 13.381 5.154 -7.336 1.00 0.00 N ATOM 299 CZ ARG A 23 14.219 5.249 -8.362 1.00 0.00 C ATOM 300 NH1 ARG A 23 15.503 4.957 -8.203 1.00 0.00 N ATOM 301 NH2 ARG A 23 13.774 5.637 -9.551 1.00 0.00 N ATOM 0 H ARG A 23 11.521 5.380 -2.503 1.00 0.00 H new ATOM 0 HA ARG A 23 10.196 5.809 -4.779 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.986 3.473 -4.028 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.458 3.752 -5.675 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.421 6.199 -5.216 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.352 5.362 -3.989 1.00 0.00 H new ATOM 0 HD2 ARG A 23 14.785 5.121 -5.785 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.850 3.649 -5.959 1.00 0.00 H new ATOM 0 HE ARG A 23 12.400 5.385 -7.492 1.00 0.00 H new ATOM 0 HH11 ARG A 23 15.849 4.659 -7.291 1.00 0.00 H new ATOM 0 HH12 ARG A 23 16.144 5.031 -8.993 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.787 5.863 -9.678 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.419 5.710 -10.338 1.00 0.00 H new ATOM 315 N LEU A 24 9.243 2.839 -3.658 1.00 0.00 N ATOM 316 CA LEU A 24 8.177 1.847 -3.735 1.00 0.00 C ATOM 317 C LEU A 24 6.840 2.450 -3.314 1.00 0.00 C ATOM 318 O LEU A 24 5.795 2.118 -3.874 1.00 0.00 O ATOM 319 CB LEU A 24 8.507 0.644 -2.850 1.00 0.00 C ATOM 320 CG LEU A 24 9.865 -0.016 -3.094 1.00 0.00 C ATOM 321 CD1 LEU A 24 10.221 -0.947 -1.945 1.00 0.00 C ATOM 322 CD2 LEU A 24 9.862 -0.772 -4.415 1.00 0.00 C ATOM 0 H LEU A 24 9.994 2.601 -3.010 1.00 0.00 H new ATOM 0 HA LEU A 24 8.096 1.517 -4.771 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.462 0.961 -1.808 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.730 -0.108 -2.988 1.00 0.00 H new ATOM 0 HG LEU A 24 10.622 0.766 -3.148 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.190 -1.407 -2.137 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.267 -0.378 -1.016 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.461 -1.724 -1.857 1.00 0.00 H new ATOM 0 HD21 LEU A 24 10.836 -1.235 -4.572 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.093 -1.544 -4.391 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.654 -0.079 -5.230 1.00 0.00 H new ATOM 334 N ILE A 25 6.883 3.338 -2.326 1.00 0.00 N ATOM 335 CA ILE A 25 5.676 3.989 -1.833 1.00 0.00 C ATOM 336 C ILE A 25 5.042 4.861 -2.912 1.00 0.00 C ATOM 337 O ILE A 25 3.851 4.745 -3.199 1.00 0.00 O ATOM 338 CB ILE A 25 5.971 4.857 -0.595 1.00 0.00 C ATOM 339 CG1 ILE A 25 6.724 4.042 0.458 1.00 0.00 C ATOM 340 CG2 ILE A 25 4.677 5.412 -0.018 1.00 0.00 C ATOM 341 CD1 ILE A 25 5.815 3.269 1.389 1.00 0.00 C ATOM 0 H ILE A 25 7.740 3.623 -1.852 1.00 0.00 H new ATOM 0 HA ILE A 25 4.981 3.197 -1.554 1.00 0.00 H new ATOM 0 HB ILE A 25 6.600 5.694 -0.897 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.394 3.344 -0.045 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.348 4.714 1.048 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.901 6.023 0.856 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.176 6.023 -0.769 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.025 4.588 0.273 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.418 2.715 2.109 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.163 3.963 1.920 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.209 2.572 0.810 1.00 0.00 H new ATOM 353 N LYS A 26 5.847 5.734 -3.508 1.00 0.00 N ATOM 354 CA LYS A 26 5.368 6.625 -4.558 1.00 0.00 C ATOM 355 C LYS A 26 4.313 5.935 -5.417 1.00 0.00 C ATOM 356 O LYS A 26 3.298 6.535 -5.770 1.00 0.00 O ATOM 357 CB LYS A 26 6.533 7.086 -5.436 1.00 0.00 C ATOM 358 CG LYS A 26 6.123 8.054 -6.532 1.00 0.00 C ATOM 359 CD LYS A 26 5.843 9.440 -5.977 1.00 0.00 C ATOM 360 CE LYS A 26 5.666 10.461 -7.090 1.00 0.00 C ATOM 361 NZ LYS A 26 4.298 10.414 -7.674 1.00 0.00 N ATOM 0 H LYS A 26 6.835 5.843 -3.281 1.00 0.00 H new ATOM 0 HA LYS A 26 4.914 7.494 -4.083 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.286 7.561 -4.806 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.002 6.213 -5.890 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.914 8.114 -7.280 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.234 7.677 -7.037 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.944 9.412 -5.361 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.664 9.746 -5.328 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.860 11.460 -6.700 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.401 10.276 -7.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 4.218 11.125 -8.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.121 9.468 -8.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.597 10.616 -6.933 1.00 0.00 H new ATOM 375 N GLN A 27 4.560 4.671 -5.749 1.00 0.00 N ATOM 376 CA GLN A 27 3.630 3.901 -6.565 1.00 0.00 C ATOM 377 C GLN A 27 2.316 3.672 -5.825 1.00 0.00 C ATOM 378 O GLN A 27 1.264 4.160 -6.240 1.00 0.00 O ATOM 379 CB GLN A 27 4.251 2.558 -6.954 1.00 0.00 C ATOM 380 CG GLN A 27 5.190 2.644 -8.147 1.00 0.00 C ATOM 381 CD GLN A 27 4.478 3.054 -9.421 1.00 0.00 C ATOM 382 OE1 GLN A 27 4.091 4.211 -9.584 1.00 0.00 O ATOM 383 NE2 GLN A 27 4.301 2.104 -10.332 1.00 0.00 N ATOM 0 H GLN A 27 5.396 4.160 -5.465 1.00 0.00 H new ATOM 0 HA GLN A 27 3.421 4.472 -7.469 1.00 0.00 H new ATOM 0 HB2 GLN A 27 4.798 2.159 -6.100 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.453 1.850 -7.180 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.982 3.361 -7.931 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.669 1.677 -8.298 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.638 1.158 -10.154 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.828 2.320 -11.209 1.00 0.00 H new ATOM 392 N LEU A 28 2.383 2.925 -4.728 1.00 0.00 N ATOM 393 CA LEU A 28 1.199 2.631 -3.930 1.00 0.00 C ATOM 394 C LEU A 28 0.386 3.896 -3.674 1.00 0.00 C ATOM 395 O LEU A 28 -0.845 3.869 -3.683 1.00 0.00 O ATOM 396 CB LEU A 28 1.602 1.993 -2.600 1.00 0.00 C ATOM 397 CG LEU A 28 1.810 0.478 -2.618 1.00 0.00 C ATOM 398 CD1 LEU A 28 2.712 0.077 -3.775 1.00 0.00 C ATOM 399 CD2 LEU A 28 2.394 0.004 -1.295 1.00 0.00 C ATOM 0 H LEU A 28 3.245 2.512 -4.371 1.00 0.00 H new ATOM 0 HA LEU A 28 0.579 1.930 -4.490 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.525 2.462 -2.260 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.835 2.226 -1.861 1.00 0.00 H new ATOM 0 HG LEU A 28 0.841 -0.001 -2.757 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.849 -1.004 -3.772 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.254 0.382 -4.716 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.680 0.565 -3.668 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.535 -1.076 -1.326 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.354 0.491 -1.126 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.711 0.258 -0.484 1.00 0.00 H new ATOM 411 N THR A 29 1.083 5.005 -3.449 1.00 0.00 N ATOM 412 CA THR A 29 0.426 6.281 -3.192 1.00 0.00 C ATOM 413 C THR A 29 -0.266 6.805 -4.445 1.00 0.00 C ATOM 414 O THR A 29 -1.300 7.469 -4.362 1.00 0.00 O ATOM 415 CB THR A 29 1.429 7.339 -2.694 1.00 0.00 C ATOM 416 OG1 THR A 29 2.420 7.585 -3.697 1.00 0.00 O ATOM 417 CG2 THR A 29 2.104 6.881 -1.409 1.00 0.00 C ATOM 0 H THR A 29 2.102 5.046 -3.439 1.00 0.00 H new ATOM 0 HA THR A 29 -0.318 6.102 -2.416 1.00 0.00 H new ATOM 0 HB THR A 29 0.882 8.260 -2.491 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.374 6.885 -4.381 1.00 0.00 H new ATOM 0 HG21 THR A 29 2.808 7.644 -1.076 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.350 6.722 -0.638 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.639 5.949 -1.591 1.00 0.00 H new ATOM 425 N ASP A 30 0.308 6.502 -5.604 1.00 0.00 N ATOM 426 CA ASP A 30 -0.256 6.941 -6.875 1.00 0.00 C ATOM 427 C ASP A 30 -1.564 6.214 -7.169 1.00 0.00 C ATOM 428 O ASP A 30 -2.496 6.793 -7.726 1.00 0.00 O ATOM 429 CB ASP A 30 0.742 6.702 -8.009 1.00 0.00 C ATOM 430 CG ASP A 30 0.581 5.334 -8.642 1.00 0.00 C ATOM 431 OD1 ASP A 30 -0.509 5.054 -9.183 1.00 0.00 O ATOM 432 OD2 ASP A 30 1.547 4.543 -8.598 1.00 0.00 O ATOM 0 H ASP A 30 1.164 5.954 -5.690 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.464 8.009 -6.803 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.612 7.470 -8.772 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.757 6.804 -7.624 1.00 0.00 H new ATOM 437 N MET A 31 -1.625 4.941 -6.792 1.00 0.00 N ATOM 438 CA MET A 31 -2.819 4.134 -7.016 1.00 0.00 C ATOM 439 C MET A 31 -4.005 4.691 -6.235 1.00 0.00 C ATOM 440 O MET A 31 -4.986 5.150 -6.820 1.00 0.00 O ATOM 441 CB MET A 31 -2.563 2.681 -6.611 1.00 0.00 C ATOM 442 CG MET A 31 -1.904 1.853 -7.702 1.00 0.00 C ATOM 443 SD MET A 31 -1.102 0.371 -7.060 1.00 0.00 S ATOM 444 CE MET A 31 0.581 0.953 -6.869 1.00 0.00 C ATOM 0 H MET A 31 -0.862 4.446 -6.330 1.00 0.00 H new ATOM 0 HA MET A 31 -3.057 4.170 -8.079 1.00 0.00 H new ATOM 0 HB2 MET A 31 -1.931 2.666 -5.723 1.00 0.00 H new ATOM 0 HB3 MET A 31 -3.510 2.217 -6.336 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.655 1.565 -8.438 1.00 0.00 H new ATOM 0 HG3 MET A 31 -1.166 2.465 -8.221 1.00 0.00 H new ATOM 0 HE1 MET A 31 1.097 0.338 -6.132 1.00 0.00 H new ATOM 0 HE2 MET A 31 1.100 0.886 -7.825 1.00 0.00 H new ATOM 0 HE3 MET A 31 0.571 1.990 -6.534 1.00 0.00 H new ATOM 454 N GLY A 32 -3.909 4.647 -4.910 1.00 0.00 N ATOM 455 CA GLY A 32 -4.981 5.150 -4.071 1.00 0.00 C ATOM 456 C GLY A 32 -4.900 4.626 -2.651 1.00 0.00 C ATOM 457 O GLY A 32 -5.922 4.324 -2.034 1.00 0.00 O ATOM 0 H GLY A 32 -3.108 4.272 -4.402 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.946 6.239 -4.056 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.940 4.868 -4.505 1.00 0.00 H new ATOM 461 N PHE A 33 -3.682 4.517 -2.131 1.00 0.00 N ATOM 462 CA PHE A 33 -3.472 4.023 -0.775 1.00 0.00 C ATOM 463 C PHE A 33 -2.514 4.931 -0.008 1.00 0.00 C ATOM 464 O PHE A 33 -1.575 5.498 -0.567 1.00 0.00 O ATOM 465 CB PHE A 33 -2.922 2.596 -0.809 1.00 0.00 C ATOM 466 CG PHE A 33 -3.593 1.719 -1.827 1.00 0.00 C ATOM 467 CD1 PHE A 33 -4.955 1.470 -1.756 1.00 0.00 C ATOM 468 CD2 PHE A 33 -2.863 1.143 -2.854 1.00 0.00 C ATOM 469 CE1 PHE A 33 -5.575 0.663 -2.691 1.00 0.00 C ATOM 470 CE2 PHE A 33 -3.478 0.335 -3.792 1.00 0.00 C ATOM 471 CZ PHE A 33 -4.836 0.096 -3.711 1.00 0.00 C ATOM 0 H PHE A 33 -2.826 4.764 -2.628 1.00 0.00 H new ATOM 0 HA PHE A 33 -4.434 4.022 -0.262 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.853 2.632 -1.020 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -3.037 2.147 0.178 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -5.538 1.912 -0.961 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.801 1.327 -2.923 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -6.637 0.476 -2.624 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -2.897 -0.109 -4.587 1.00 0.00 H new ATOM 0 HZ PHE A 33 -5.319 -0.533 -4.444 1.00 0.00 H new ATOM 481 N PRO A 34 -2.757 5.073 1.303 1.00 0.00 N ATOM 482 CA PRO A 34 -1.928 5.911 2.175 1.00 0.00 C ATOM 483 C PRO A 34 -0.539 5.321 2.396 1.00 0.00 C ATOM 484 O PRO A 34 -0.344 4.110 2.287 1.00 0.00 O ATOM 485 CB PRO A 34 -2.712 5.939 3.489 1.00 0.00 C ATOM 486 CG PRO A 34 -3.518 4.686 3.477 1.00 0.00 C ATOM 487 CD PRO A 34 -3.859 4.427 2.036 1.00 0.00 C ATOM 0 HA PRO A 34 -1.753 6.898 1.746 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -2.043 5.971 4.349 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -3.351 6.820 3.550 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.954 3.855 3.900 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -4.421 4.797 4.078 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -3.913 3.360 1.821 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.825 4.855 1.768 1.00 0.00 H new ATOM 495 N ARG A 35 0.422 6.184 2.708 1.00 0.00 N ATOM 496 CA ARG A 35 1.793 5.747 2.944 1.00 0.00 C ATOM 497 C ARG A 35 1.900 4.973 4.254 1.00 0.00 C ATOM 498 O ARG A 35 2.837 4.201 4.455 1.00 0.00 O ATOM 499 CB ARG A 35 2.736 6.951 2.973 1.00 0.00 C ATOM 500 CG ARG A 35 2.324 8.024 3.968 1.00 0.00 C ATOM 501 CD ARG A 35 3.242 9.234 3.894 1.00 0.00 C ATOM 502 NE ARG A 35 3.264 9.982 5.149 1.00 0.00 N ATOM 503 CZ ARG A 35 3.612 11.261 5.236 1.00 0.00 C ATOM 504 NH1 ARG A 35 3.965 11.931 4.148 1.00 0.00 N ATOM 505 NH2 ARG A 35 3.608 11.871 6.414 1.00 0.00 N ATOM 0 H ARG A 35 0.277 7.189 2.803 1.00 0.00 H new ATOM 0 HA ARG A 35 2.082 5.086 2.127 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.742 6.608 3.217 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.782 7.390 1.976 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.298 8.332 3.769 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.343 7.613 4.977 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.253 8.908 3.649 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.914 9.889 3.087 1.00 0.00 H new ATOM 0 HE ARG A 35 2.998 9.495 6.005 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.970 11.465 3.241 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.232 12.913 4.218 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.338 11.358 7.253 1.00 0.00 H new ATOM 0 HH22 ARG A 35 3.875 12.853 6.481 1.00 0.00 H new ATOM 519 N GLU A 36 0.933 5.186 5.142 1.00 0.00 N ATOM 520 CA GLU A 36 0.920 4.508 6.433 1.00 0.00 C ATOM 521 C GLU A 36 1.132 3.007 6.262 1.00 0.00 C ATOM 522 O GLU A 36 2.126 2.439 6.715 1.00 0.00 O ATOM 523 CB GLU A 36 -0.403 4.769 7.157 1.00 0.00 C ATOM 524 CG GLU A 36 -0.339 5.921 8.145 1.00 0.00 C ATOM 525 CD GLU A 36 -1.694 6.558 8.386 1.00 0.00 C ATOM 526 OE1 GLU A 36 -2.057 7.484 7.631 1.00 0.00 O ATOM 527 OE2 GLU A 36 -2.390 6.131 9.330 1.00 0.00 O ATOM 0 H GLU A 36 0.150 5.822 4.991 1.00 0.00 H new ATOM 0 HA GLU A 36 1.739 4.906 7.032 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.177 4.978 6.418 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.703 3.864 7.686 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.063 5.561 9.092 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.353 6.677 7.772 1.00 0.00 H new ATOM 534 N PRO A 37 0.175 2.348 5.592 1.00 0.00 N ATOM 535 CA PRO A 37 0.234 0.904 5.345 1.00 0.00 C ATOM 536 C PRO A 37 1.326 0.530 4.349 1.00 0.00 C ATOM 537 O PRO A 37 2.144 -0.351 4.613 1.00 0.00 O ATOM 538 CB PRO A 37 -1.148 0.586 4.767 1.00 0.00 C ATOM 539 CG PRO A 37 -1.609 1.868 4.164 1.00 0.00 C ATOM 540 CD PRO A 37 -1.037 2.961 5.023 1.00 0.00 C ATOM 0 HA PRO A 37 0.472 0.346 6.250 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.092 -0.206 4.020 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -1.833 0.244 5.543 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -1.264 1.961 3.134 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -2.698 1.919 4.141 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -0.801 3.850 4.438 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -1.736 3.268 5.801 1.00 0.00 H new ATOM 548 N ALA A 38 1.333 1.204 3.204 1.00 0.00 N ATOM 549 CA ALA A 38 2.326 0.944 2.170 1.00 0.00 C ATOM 550 C ALA A 38 3.734 0.915 2.756 1.00 0.00 C ATOM 551 O ALA A 38 4.629 0.270 2.211 1.00 0.00 O ATOM 552 CB ALA A 38 2.231 1.992 1.071 1.00 0.00 C ATOM 0 H ALA A 38 0.661 1.935 2.969 1.00 0.00 H new ATOM 0 HA ALA A 38 2.119 -0.036 1.741 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.979 1.785 0.305 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.237 1.962 0.625 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.409 2.980 1.494 1.00 0.00 H new ATOM 558 N GLU A 39 3.921 1.618 3.868 1.00 0.00 N ATOM 559 CA GLU A 39 5.222 1.673 4.526 1.00 0.00 C ATOM 560 C GLU A 39 5.397 0.498 5.484 1.00 0.00 C ATOM 561 O GLU A 39 6.509 0.014 5.690 1.00 0.00 O ATOM 562 CB GLU A 39 5.378 2.992 5.286 1.00 0.00 C ATOM 563 CG GLU A 39 6.662 3.080 6.094 1.00 0.00 C ATOM 564 CD GLU A 39 6.630 4.197 7.119 1.00 0.00 C ATOM 565 OE1 GLU A 39 6.715 5.375 6.715 1.00 0.00 O ATOM 566 OE2 GLU A 39 6.521 3.893 8.326 1.00 0.00 O ATOM 0 H GLU A 39 3.190 2.157 4.332 1.00 0.00 H new ATOM 0 HA GLU A 39 5.992 1.611 3.757 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.349 3.817 4.575 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.528 3.119 5.956 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.833 2.131 6.602 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.503 3.236 5.418 1.00 0.00 H new ATOM 573 N GLU A 40 4.290 0.045 6.065 1.00 0.00 N ATOM 574 CA GLU A 40 4.322 -1.072 7.001 1.00 0.00 C ATOM 575 C GLU A 40 4.410 -2.402 6.259 1.00 0.00 C ATOM 576 O GLU A 40 5.296 -3.215 6.522 1.00 0.00 O ATOM 577 CB GLU A 40 3.079 -1.054 7.893 1.00 0.00 C ATOM 578 CG GLU A 40 3.046 0.110 8.868 1.00 0.00 C ATOM 579 CD GLU A 40 3.959 -0.101 10.061 1.00 0.00 C ATOM 580 OE1 GLU A 40 3.944 -1.213 10.629 1.00 0.00 O ATOM 581 OE2 GLU A 40 4.687 0.845 10.426 1.00 0.00 O ATOM 0 H GLU A 40 3.361 0.434 5.904 1.00 0.00 H new ATOM 0 HA GLU A 40 5.210 -0.965 7.624 1.00 0.00 H new ATOM 0 HB2 GLU A 40 2.191 -1.014 7.263 1.00 0.00 H new ATOM 0 HB3 GLU A 40 3.031 -1.988 8.453 1.00 0.00 H new ATOM 0 HG2 GLU A 40 3.339 1.022 8.348 1.00 0.00 H new ATOM 0 HG3 GLU A 40 2.024 0.256 9.219 1.00 0.00 H new ATOM 588 N ALA A 41 3.484 -2.617 5.330 1.00 0.00 N ATOM 589 CA ALA A 41 3.457 -3.847 4.548 1.00 0.00 C ATOM 590 C ALA A 41 4.774 -4.057 3.810 1.00 0.00 C ATOM 591 O ALA A 41 5.449 -5.070 3.999 1.00 0.00 O ATOM 592 CB ALA A 41 2.296 -3.821 3.565 1.00 0.00 C ATOM 0 H ALA A 41 2.743 -1.955 5.101 1.00 0.00 H new ATOM 0 HA ALA A 41 3.319 -4.683 5.234 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.288 -4.745 2.987 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.358 -3.726 4.112 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.410 -2.973 2.890 1.00 0.00 H new ATOM 598 N LEU A 42 5.135 -3.095 2.967 1.00 0.00 N ATOM 599 CA LEU A 42 6.372 -3.175 2.199 1.00 0.00 C ATOM 600 C LEU A 42 7.486 -3.811 3.025 1.00 0.00 C ATOM 601 O LEU A 42 7.987 -4.884 2.689 1.00 0.00 O ATOM 602 CB LEU A 42 6.799 -1.781 1.735 1.00 0.00 C ATOM 603 CG LEU A 42 6.239 -1.321 0.389 1.00 0.00 C ATOM 604 CD1 LEU A 42 6.341 0.191 0.256 1.00 0.00 C ATOM 605 CD2 LEU A 42 6.968 -2.009 -0.756 1.00 0.00 C ATOM 0 H LEU A 42 4.588 -2.251 2.798 1.00 0.00 H new ATOM 0 HA LEU A 42 6.188 -3.802 1.326 1.00 0.00 H new ATOM 0 HB2 LEU A 42 6.501 -1.060 2.496 1.00 0.00 H new ATOM 0 HB3 LEU A 42 7.887 -1.755 1.681 1.00 0.00 H new ATOM 0 HG LEU A 42 5.186 -1.599 0.342 1.00 0.00 H new ATOM 0 HD11 LEU A 42 5.938 0.499 -0.708 1.00 0.00 H new ATOM 0 HD12 LEU A 42 5.773 0.666 1.056 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.386 0.493 0.325 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.556 -1.669 -1.706 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.029 -1.763 -0.712 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.842 -3.088 -0.671 1.00 0.00 H new ATOM 617 N LYS A 43 7.868 -3.143 4.108 1.00 0.00 N ATOM 618 CA LYS A 43 8.920 -3.643 4.985 1.00 0.00 C ATOM 619 C LYS A 43 8.692 -5.113 5.323 1.00 0.00 C ATOM 620 O LYS A 43 9.644 -5.874 5.496 1.00 0.00 O ATOM 621 CB LYS A 43 8.976 -2.816 6.271 1.00 0.00 C ATOM 622 CG LYS A 43 9.438 -1.386 6.054 1.00 0.00 C ATOM 623 CD LYS A 43 10.036 -0.795 7.320 1.00 0.00 C ATOM 624 CE LYS A 43 10.638 0.578 7.064 1.00 0.00 C ATOM 625 NZ LYS A 43 11.161 1.197 8.314 1.00 0.00 N ATOM 0 H LYS A 43 7.464 -2.253 4.400 1.00 0.00 H new ATOM 0 HA LYS A 43 9.871 -3.552 4.460 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.987 -2.804 6.729 1.00 0.00 H new ATOM 0 HB3 LYS A 43 9.648 -3.303 6.977 1.00 0.00 H new ATOM 0 HG2 LYS A 43 10.178 -1.359 5.254 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.595 -0.776 5.729 1.00 0.00 H new ATOM 0 HD2 LYS A 43 9.265 -0.718 8.086 1.00 0.00 H new ATOM 0 HD3 LYS A 43 10.805 -1.464 7.707 1.00 0.00 H new ATOM 0 HE2 LYS A 43 11.445 0.491 6.337 1.00 0.00 H new ATOM 0 HE3 LYS A 43 9.883 1.230 6.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 11.563 2.131 8.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 10.386 1.304 8.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 11.900 0.588 8.720 1.00 0.00 H new ATOM 639 N SER A 44 7.426 -5.506 5.413 1.00 0.00 N ATOM 640 CA SER A 44 7.074 -6.885 5.733 1.00 0.00 C ATOM 641 C SER A 44 7.002 -7.734 4.467 1.00 0.00 C ATOM 642 O SER A 44 7.091 -8.960 4.524 1.00 0.00 O ATOM 643 CB SER A 44 5.735 -6.934 6.470 1.00 0.00 C ATOM 644 OG SER A 44 5.594 -8.146 7.191 1.00 0.00 O ATOM 0 H SER A 44 6.626 -4.889 5.269 1.00 0.00 H new ATOM 0 HA SER A 44 7.851 -7.292 6.380 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.662 -6.089 7.155 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.919 -6.836 5.754 1.00 0.00 H new ATOM 0 HG SER A 44 4.731 -8.152 7.655 1.00 0.00 H new ATOM 650 N ASN A 45 6.842 -7.072 3.326 1.00 0.00 N ATOM 651 CA ASN A 45 6.758 -7.766 2.046 1.00 0.00 C ATOM 652 C ASN A 45 8.125 -7.835 1.374 1.00 0.00 C ATOM 653 O ASN A 45 8.224 -8.006 0.159 1.00 0.00 O ATOM 654 CB ASN A 45 5.760 -7.060 1.125 1.00 0.00 C ATOM 655 CG ASN A 45 4.321 -7.394 1.468 1.00 0.00 C ATOM 656 OD1 ASN A 45 3.637 -6.460 2.120 1.00 0.00 O flip ATOM 657 ND2 ASN A 45 3.830 -8.477 1.151 1.00 0.00 N flip ATOM 0 H ASN A 45 6.768 -6.057 3.261 1.00 0.00 H new ATOM 0 HA ASN A 45 6.414 -8.783 2.234 1.00 0.00 H new ATOM 0 HB2 ASN A 45 5.906 -5.982 1.194 1.00 0.00 H new ATOM 0 HB3 ASN A 45 5.960 -7.344 0.092 1.00 0.00 H new ATOM 0 HD21 ASN A 45 4.393 -9.165 0.651 1.00 0.00 H new ATOM 0 HD22 ASN A 45 2.860 -8.687 1.389 1.00 0.00 H new ATOM 664 N ASN A 46 9.179 -7.701 2.173 1.00 0.00 N ATOM 665 CA ASN A 46 10.542 -7.749 1.656 1.00 0.00 C ATOM 666 C ASN A 46 10.734 -6.731 0.536 1.00 0.00 C ATOM 667 O ASN A 46 11.411 -7.004 -0.455 1.00 0.00 O ATOM 668 CB ASN A 46 10.867 -9.154 1.145 1.00 0.00 C ATOM 669 CG ASN A 46 12.359 -9.413 1.076 1.00 0.00 C ATOM 670 OD1 ASN A 46 12.843 -10.312 1.925 1.00 0.00 O flip ATOM 671 ND2 ASN A 46 13.068 -8.812 0.268 1.00 0.00 N flip ATOM 0 H ASN A 46 9.115 -7.558 3.181 1.00 0.00 H new ATOM 0 HA ASN A 46 11.222 -7.500 2.470 1.00 0.00 H new ATOM 0 HB2 ASN A 46 10.403 -9.892 1.799 1.00 0.00 H new ATOM 0 HB3 ASN A 46 10.432 -9.287 0.155 1.00 0.00 H new ATOM 0 HD21 ASN A 46 12.653 -8.129 -0.366 1.00 0.00 H new ATOM 0 HD22 ASN A 46 14.070 -8.997 0.233 1.00 0.00 H new ATOM 678 N MET A 47 10.134 -5.557 0.701 1.00 0.00 N ATOM 679 CA MET A 47 10.241 -4.497 -0.295 1.00 0.00 C ATOM 680 C MET A 47 9.635 -4.937 -1.624 1.00 0.00 C ATOM 681 O MET A 47 10.228 -4.739 -2.683 1.00 0.00 O ATOM 682 CB MET A 47 11.706 -4.102 -0.496 1.00 0.00 C ATOM 683 CG MET A 47 12.460 -3.886 0.806 1.00 0.00 C ATOM 684 SD MET A 47 12.312 -2.198 1.422 1.00 0.00 S ATOM 685 CE MET A 47 10.691 -2.257 2.184 1.00 0.00 C ATOM 0 H MET A 47 9.569 -5.315 1.515 1.00 0.00 H new ATOM 0 HA MET A 47 9.686 -3.633 0.070 1.00 0.00 H new ATOM 0 HB2 MET A 47 12.208 -4.879 -1.073 1.00 0.00 H new ATOM 0 HB3 MET A 47 11.750 -3.188 -1.088 1.00 0.00 H new ATOM 0 HG2 MET A 47 12.083 -4.578 1.559 1.00 0.00 H new ATOM 0 HG3 MET A 47 13.513 -4.123 0.655 1.00 0.00 H new ATOM 0 HE1 MET A 47 9.987 -1.677 1.587 1.00 0.00 H new ATOM 0 HE2 MET A 47 10.353 -3.292 2.240 1.00 0.00 H new ATOM 0 HE3 MET A 47 10.746 -1.838 3.189 1.00 0.00 H new ATOM 695 N ASN A 48 8.450 -5.535 -1.559 1.00 0.00 N ATOM 696 CA ASN A 48 7.764 -6.004 -2.758 1.00 0.00 C ATOM 697 C ASN A 48 6.529 -5.155 -3.045 1.00 0.00 C ATOM 698 O ASN A 48 5.842 -4.708 -2.125 1.00 0.00 O ATOM 699 CB ASN A 48 7.362 -7.472 -2.600 1.00 0.00 C ATOM 700 CG ASN A 48 8.546 -8.411 -2.722 1.00 0.00 C ATOM 701 OD1 ASN A 48 9.659 -8.083 -2.309 1.00 0.00 O ATOM 702 ND2 ASN A 48 8.312 -9.587 -3.293 1.00 0.00 N ATOM 0 H ASN A 48 7.945 -5.706 -0.690 1.00 0.00 H new ATOM 0 HA ASN A 48 8.451 -5.911 -3.599 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.888 -7.614 -1.629 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.620 -7.726 -3.357 1.00 0.00 H new ATOM 0 HD21 ASN A 48 9.070 -10.260 -3.404 1.00 0.00 H new ATOM 0 HD22 ASN A 48 7.374 -9.817 -3.621 1.00 0.00 H new ATOM 709 N LEU A 49 6.251 -4.938 -4.326 1.00 0.00 N ATOM 710 CA LEU A 49 5.098 -4.144 -4.735 1.00 0.00 C ATOM 711 C LEU A 49 3.856 -5.018 -4.872 1.00 0.00 C ATOM 712 O LEU A 49 2.875 -4.839 -4.151 1.00 0.00 O ATOM 713 CB LEU A 49 5.386 -3.435 -6.059 1.00 0.00 C ATOM 714 CG LEU A 49 4.624 -2.133 -6.303 1.00 0.00 C ATOM 715 CD1 LEU A 49 5.021 -1.082 -5.278 1.00 0.00 C ATOM 716 CD2 LEU A 49 4.875 -1.624 -7.716 1.00 0.00 C ATOM 0 H LEU A 49 6.809 -5.301 -5.099 1.00 0.00 H new ATOM 0 HA LEU A 49 4.910 -3.397 -3.964 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.454 -3.222 -6.109 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.159 -4.123 -6.873 1.00 0.00 H new ATOM 0 HG LEU A 49 3.558 -2.333 -6.194 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.468 -0.162 -5.468 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.789 -1.445 -4.277 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.090 -0.885 -5.354 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.324 -0.696 -7.872 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.941 -1.441 -7.853 1.00 0.00 H new ATOM 0 HD23 LEU A 49 4.540 -2.370 -8.436 1.00 0.00 H new ATOM 728 N ASP A 50 3.906 -5.966 -5.802 1.00 0.00 N ATOM 729 CA ASP A 50 2.786 -6.871 -6.033 1.00 0.00 C ATOM 730 C ASP A 50 2.348 -7.536 -4.731 1.00 0.00 C ATOM 731 O ASP A 50 1.155 -7.655 -4.456 1.00 0.00 O ATOM 732 CB ASP A 50 3.167 -7.937 -7.061 1.00 0.00 C ATOM 733 CG ASP A 50 1.958 -8.518 -7.768 1.00 0.00 C ATOM 734 OD1 ASP A 50 1.140 -9.180 -7.096 1.00 0.00 O ATOM 735 OD2 ASP A 50 1.830 -8.310 -8.993 1.00 0.00 O ATOM 0 H ASP A 50 4.710 -6.128 -6.408 1.00 0.00 H new ATOM 0 HA ASP A 50 1.952 -6.286 -6.420 1.00 0.00 H new ATOM 0 HB2 ASP A 50 3.841 -7.502 -7.799 1.00 0.00 H new ATOM 0 HB3 ASP A 50 3.713 -8.738 -6.564 1.00 0.00 H new ATOM 740 N GLN A 51 3.322 -7.968 -3.937 1.00 0.00 N ATOM 741 CA GLN A 51 3.036 -8.623 -2.665 1.00 0.00 C ATOM 742 C GLN A 51 2.273 -7.689 -1.732 1.00 0.00 C ATOM 743 O GLN A 51 1.200 -8.032 -1.236 1.00 0.00 O ATOM 744 CB GLN A 51 4.336 -9.079 -2.000 1.00 0.00 C ATOM 745 CG GLN A 51 4.917 -10.347 -2.605 1.00 0.00 C ATOM 746 CD GLN A 51 6.024 -10.944 -1.759 1.00 0.00 C ATOM 747 OE1 GLN A 51 6.667 -10.245 -0.975 1.00 0.00 O ATOM 748 NE2 GLN A 51 6.252 -12.243 -1.913 1.00 0.00 N ATOM 0 H GLN A 51 4.315 -7.877 -4.151 1.00 0.00 H new ATOM 0 HA GLN A 51 2.413 -9.495 -2.865 1.00 0.00 H new ATOM 0 HB2 GLN A 51 5.073 -8.279 -2.076 1.00 0.00 H new ATOM 0 HB3 GLN A 51 4.153 -9.244 -0.938 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.123 -11.083 -2.729 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.304 -10.126 -3.600 1.00 0.00 H new ATOM 0 HE21 GLN A 51 5.695 -12.784 -2.574 1.00 0.00 H new ATOM 0 HE22 GLN A 51 6.984 -12.700 -1.370 1.00 0.00 H new ATOM 757 N ALA A 52 2.835 -6.508 -1.496 1.00 0.00 N ATOM 758 CA ALA A 52 2.206 -5.524 -0.623 1.00 0.00 C ATOM 759 C ALA A 52 0.822 -5.141 -1.134 1.00 0.00 C ATOM 760 O ALA A 52 -0.178 -5.322 -0.440 1.00 0.00 O ATOM 761 CB ALA A 52 3.086 -4.289 -0.500 1.00 0.00 C ATOM 0 H ALA A 52 3.724 -6.209 -1.897 1.00 0.00 H new ATOM 0 HA ALA A 52 2.088 -5.973 0.363 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.604 -3.563 0.155 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.052 -4.571 -0.081 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.233 -3.848 -1.486 1.00 0.00 H new ATOM 767 N MET A 53 0.771 -4.611 -2.351 1.00 0.00 N ATOM 768 CA MET A 53 -0.492 -4.203 -2.955 1.00 0.00 C ATOM 769 C MET A 53 -1.608 -5.177 -2.591 1.00 0.00 C ATOM 770 O MET A 53 -2.628 -4.783 -2.026 1.00 0.00 O ATOM 771 CB MET A 53 -0.350 -4.117 -4.476 1.00 0.00 C ATOM 772 CG MET A 53 0.184 -2.780 -4.962 1.00 0.00 C ATOM 773 SD MET A 53 0.628 -2.803 -6.710 1.00 0.00 S ATOM 774 CE MET A 53 -0.990 -2.905 -7.470 1.00 0.00 C ATOM 0 H MET A 53 1.590 -4.454 -2.939 1.00 0.00 H new ATOM 0 HA MET A 53 -0.751 -3.219 -2.565 1.00 0.00 H new ATOM 0 HB2 MET A 53 0.316 -4.910 -4.816 1.00 0.00 H new ATOM 0 HB3 MET A 53 -1.322 -4.299 -4.934 1.00 0.00 H new ATOM 0 HG2 MET A 53 -0.568 -2.009 -4.792 1.00 0.00 H new ATOM 0 HG3 MET A 53 1.059 -2.507 -4.372 1.00 0.00 H new ATOM 0 HE1 MET A 53 -0.996 -2.324 -8.392 1.00 0.00 H new ATOM 0 HE2 MET A 53 -1.221 -3.946 -7.695 1.00 0.00 H new ATOM 0 HE3 MET A 53 -1.739 -2.507 -6.786 1.00 0.00 H new ATOM 784 N SER A 54 -1.407 -6.449 -2.918 1.00 0.00 N ATOM 785 CA SER A 54 -2.399 -7.478 -2.628 1.00 0.00 C ATOM 786 C SER A 54 -2.689 -7.547 -1.132 1.00 0.00 C ATOM 787 O SER A 54 -3.822 -7.795 -0.719 1.00 0.00 O ATOM 788 CB SER A 54 -1.913 -8.840 -3.128 1.00 0.00 C ATOM 789 OG SER A 54 -1.651 -8.808 -4.521 1.00 0.00 O ATOM 0 H SER A 54 -0.567 -6.792 -3.384 1.00 0.00 H new ATOM 0 HA SER A 54 -3.321 -7.216 -3.147 1.00 0.00 H new ATOM 0 HB2 SER A 54 -1.009 -9.127 -2.591 1.00 0.00 H new ATOM 0 HB3 SER A 54 -2.665 -9.599 -2.914 1.00 0.00 H new ATOM 0 HG SER A 54 -0.753 -8.447 -4.677 1.00 0.00 H new ATOM 795 N ALA A 55 -1.657 -7.326 -0.325 1.00 0.00 N ATOM 796 CA ALA A 55 -1.800 -7.361 1.126 1.00 0.00 C ATOM 797 C ALA A 55 -2.610 -6.170 1.626 1.00 0.00 C ATOM 798 O ALA A 55 -3.203 -6.218 2.704 1.00 0.00 O ATOM 799 CB ALA A 55 -0.432 -7.389 1.791 1.00 0.00 C ATOM 0 H ALA A 55 -0.713 -7.121 -0.651 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.339 -8.271 1.392 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -0.554 -7.415 2.874 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.112 -8.276 1.466 1.00 0.00 H new ATOM 0 HB3 ALA A 55 0.127 -6.497 1.510 1.00 0.00 H new ATOM 805 N LEU A 56 -2.630 -5.101 0.837 1.00 0.00 N ATOM 806 CA LEU A 56 -3.367 -3.896 1.201 1.00 0.00 C ATOM 807 C LEU A 56 -4.801 -3.957 0.684 1.00 0.00 C ATOM 808 O LEU A 56 -5.721 -3.428 1.309 1.00 0.00 O ATOM 809 CB LEU A 56 -2.664 -2.657 0.643 1.00 0.00 C ATOM 810 CG LEU A 56 -1.170 -2.540 0.946 1.00 0.00 C ATOM 811 CD1 LEU A 56 -0.522 -1.502 0.042 1.00 0.00 C ATOM 812 CD2 LEU A 56 -0.948 -2.187 2.409 1.00 0.00 C ATOM 0 H LEU A 56 -2.145 -5.044 -0.058 1.00 0.00 H new ATOM 0 HA LEU A 56 -3.395 -3.832 2.289 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -2.797 -2.645 -0.439 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -3.164 -1.772 1.036 1.00 0.00 H new ATOM 0 HG LEU A 56 -0.703 -3.505 0.751 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.541 -1.432 0.272 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.650 -1.796 -1.000 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -0.993 -0.533 0.205 1.00 0.00 H new ATOM 0 HD21 LEU A 56 0.121 -2.108 2.606 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.429 -1.234 2.630 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -1.377 -2.965 3.040 1.00 0.00 H new ATOM 824 N LEU A 57 -4.984 -4.608 -0.459 1.00 0.00 N ATOM 825 CA LEU A 57 -6.307 -4.741 -1.060 1.00 0.00 C ATOM 826 C LEU A 57 -7.095 -5.867 -0.398 1.00 0.00 C ATOM 827 O LEU A 57 -8.301 -5.751 -0.184 1.00 0.00 O ATOM 828 CB LEU A 57 -6.183 -5.005 -2.562 1.00 0.00 C ATOM 829 CG LEU A 57 -5.923 -3.780 -3.439 1.00 0.00 C ATOM 830 CD1 LEU A 57 -5.132 -4.170 -4.679 1.00 0.00 C ATOM 831 CD2 LEU A 57 -7.235 -3.115 -3.828 1.00 0.00 C ATOM 0 H LEU A 57 -4.234 -5.052 -0.988 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.845 -3.806 -0.905 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -5.374 -5.718 -2.720 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -7.101 -5.483 -2.904 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.332 -3.065 -2.866 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.956 -3.286 -5.291 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.176 -4.600 -4.380 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.696 -4.904 -5.255 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -7.031 -2.245 -4.452 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -7.851 -3.823 -4.382 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.764 -2.800 -2.929 1.00 0.00 H new ATOM 843 N GLU A 58 -6.403 -6.956 -0.075 1.00 0.00 N ATOM 844 CA GLU A 58 -7.039 -8.102 0.565 1.00 0.00 C ATOM 845 C GLU A 58 -7.903 -7.658 1.741 1.00 0.00 C ATOM 846 O GLU A 58 -8.933 -8.266 2.035 1.00 0.00 O ATOM 847 CB GLU A 58 -5.981 -9.099 1.042 1.00 0.00 C ATOM 848 CG GLU A 58 -5.168 -8.604 2.226 1.00 0.00 C ATOM 849 CD GLU A 58 -5.786 -8.983 3.558 1.00 0.00 C ATOM 850 OE1 GLU A 58 -6.962 -9.403 3.567 1.00 0.00 O ATOM 851 OE2 GLU A 58 -5.095 -8.860 4.590 1.00 0.00 O ATOM 0 H GLU A 58 -5.404 -7.068 -0.246 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.680 -8.588 -0.171 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -6.471 -10.034 1.314 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.306 -9.322 0.216 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.160 -9.015 2.167 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.074 -7.520 2.169 1.00 0.00 H new