USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 374 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 54 SER OG : rot 68:sc= 0.0104 USER MOD Set 1.2: A 58 GLN : amide:sc= 0 X(o=0.01,f=-0.038) USER MOD Set 2.1: A 29 CYS SG : rot -83:sc= 0.0776 USER MOD Set 2.2: A 30 GLN : amide:sc= 0.106 X(o=0.18,f=0.18) USER MOD Set 2.3: A 61 MET CE :methyl -130:sc= 0 (180deg=-0.635) USER MOD Set 3.1: A 18 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 20 ASN : amide:sc= -0.0462 X(o=-0.046,f=-0.0092) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= -0.0602 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 169:sc= 0.45 USER MOD Single : A 41 TYR OH : rot -158:sc= 0.418 USER MOD Single : A 45 LYS NZ :NH3+ -171:sc=-0.00314 (180deg=-0.0849) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=-0.00084) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 59 GLN : amide:sc= -0.0491 X(o=-0.049,f=-0.049) USER MOD ----------------------------------------------------------------- ATOM 284 N TRP A 17 6.875 8.296 0.417 1.00 51.55 N ATOM 285 CA TRP A 17 6.476 7.532 1.623 1.00 40.30 C ATOM 286 C TRP A 17 7.641 7.475 2.635 1.00 62.42 C ATOM 287 O TRP A 17 8.753 7.944 2.351 1.00 32.05 O ATOM 288 CB TRP A 17 6.075 6.082 1.240 1.00 31.02 C ATOM 289 CG TRP A 17 4.827 5.969 0.403 1.00 20.12 C ATOM 290 CD1 TRP A 17 4.743 5.658 -0.916 1.00 21.22 C ATOM 291 CD2 TRP A 17 3.483 6.162 0.849 1.00 61.00 C ATOM 292 NE1 TRP A 17 3.430 5.605 -1.307 1.00 14.11 N ATOM 293 CE2 TRP A 17 2.640 5.916 -0.246 1.00 2.02 C ATOM 294 CE3 TRP A 17 2.915 6.503 2.066 1.00 61.34 C ATOM 295 CZ2 TRP A 17 1.261 5.998 -0.158 1.00 21.03 C ATOM 296 CZ3 TRP A 17 1.554 6.592 2.159 1.00 32.21 C ATOM 297 CH2 TRP A 17 0.733 6.334 1.053 1.00 31.42 C ATOM 0 HA TRP A 17 5.623 8.040 2.074 1.00 40.30 H new ATOM 0 HB2 TRP A 17 6.902 5.623 0.697 1.00 31.02 H new ATOM 0 HB3 TRP A 17 5.935 5.506 2.155 1.00 31.02 H new ATOM 0 HD1 TRP A 17 5.588 5.478 -1.564 1.00 21.22 H new ATOM 0 HE1 TRP A 17 3.100 5.370 -2.243 1.00 14.11 H new ATOM 0 HE3 TRP A 17 3.538 6.695 2.927 1.00 61.34 H new ATOM 0 HZ2 TRP A 17 0.630 5.804 -1.013 1.00 21.03 H new ATOM 0 HZ3 TRP A 17 1.104 6.866 3.102 1.00 32.21 H new ATOM 0 HH2 TRP A 17 -0.339 6.403 1.162 1.00 31.42 H new ATOM 308 N THR A 18 7.368 6.918 3.825 1.00 33.23 N ATOM 309 CA THR A 18 8.419 6.484 4.781 1.00 0.20 C ATOM 310 C THR A 18 8.530 4.947 4.717 1.00 61.25 C ATOM 311 O THR A 18 7.587 4.281 4.270 1.00 52.24 O ATOM 312 CB THR A 18 8.125 6.917 6.272 1.00 61.05 C ATOM 313 OG1 THR A 18 7.107 6.082 6.868 1.00 10.14 O ATOM 314 CG2 THR A 18 7.695 8.394 6.366 1.00 31.20 C ATOM 0 H THR A 18 6.418 6.753 4.158 1.00 33.23 H new ATOM 0 HA THR A 18 9.349 6.971 4.488 1.00 0.20 H new ATOM 0 HB THR A 18 9.058 6.792 6.822 1.00 61.05 H new ATOM 0 HG1 THR A 18 6.946 6.371 7.791 1.00 10.14 H new ATOM 0 HG21 THR A 18 7.502 8.651 7.408 1.00 31.20 H new ATOM 0 HG22 THR A 18 8.490 9.030 5.976 1.00 31.20 H new ATOM 0 HG23 THR A 18 6.788 8.547 5.781 1.00 31.20 H new ATOM 322 N ARG A 19 9.668 4.396 5.196 1.00 73.31 N ATOM 323 CA ARG A 19 9.903 2.924 5.257 1.00 72.13 C ATOM 324 C ARG A 19 8.804 2.196 6.077 1.00 44.13 C ATOM 325 O ARG A 19 8.524 1.009 5.866 1.00 64.14 O ATOM 326 CB ARG A 19 11.310 2.631 5.865 1.00 41.10 C ATOM 327 CG ARG A 19 11.473 3.069 7.346 1.00 62.30 C ATOM 328 CD ARG A 19 12.898 2.858 7.904 1.00 53.41 C ATOM 329 NE ARG A 19 13.022 3.297 9.313 1.00 44.31 N ATOM 330 CZ ARG A 19 13.235 4.536 9.723 1.00 4.42 C ATOM 331 NH1 ARG A 19 13.361 5.524 8.887 1.00 24.22 N ATOM 332 NH2 ARG A 19 13.332 4.785 10.984 1.00 54.13 N ATOM 0 H ARG A 19 10.448 4.949 5.550 1.00 73.31 H new ATOM 0 HA ARG A 19 9.861 2.540 4.238 1.00 72.13 H new ATOM 0 HB2 ARG A 19 11.509 1.562 5.791 1.00 41.10 H new ATOM 0 HB3 ARG A 19 12.065 3.138 5.264 1.00 41.10 H new ATOM 0 HG2 ARG A 19 11.210 4.123 7.435 1.00 62.30 H new ATOM 0 HG3 ARG A 19 10.766 2.512 7.960 1.00 62.30 H new ATOM 0 HD2 ARG A 19 13.162 1.803 7.830 1.00 53.41 H new ATOM 0 HD3 ARG A 19 13.611 3.409 7.290 1.00 53.41 H new ATOM 0 HE ARG A 19 12.935 2.579 10.032 1.00 44.31 H new ATOM 0 HH11 ARG A 19 13.296 5.354 7.883 1.00 24.22 H new ATOM 0 HH12 ARG A 19 13.525 6.469 9.235 1.00 24.22 H new ATOM 0 HH21 ARG A 19 13.245 4.028 11.662 1.00 54.13 H new ATOM 0 HH22 ARG A 19 13.496 5.739 11.304 1.00 54.13 H new ATOM 346 N ASN A 20 8.189 2.943 7.008 1.00 4.54 N ATOM 347 CA ASN A 20 7.125 2.445 7.890 1.00 41.14 C ATOM 348 C ASN A 20 5.785 2.316 7.122 1.00 42.31 C ATOM 349 O ASN A 20 5.037 1.371 7.350 1.00 10.43 O ATOM 350 CB ASN A 20 6.959 3.396 9.100 1.00 75.45 C ATOM 351 CG ASN A 20 8.281 3.690 9.808 1.00 32.32 C ATOM 352 OD1 ASN A 20 8.715 2.942 10.676 1.00 71.02 O ATOM 353 ND2 ASN A 20 8.927 4.787 9.444 1.00 53.42 N ATOM 0 H ASN A 20 8.421 3.923 7.170 1.00 4.54 H new ATOM 0 HA ASN A 20 7.407 1.455 8.248 1.00 41.14 H new ATOM 0 HB2 ASN A 20 6.517 4.333 8.762 1.00 75.45 H new ATOM 0 HB3 ASN A 20 6.262 2.953 9.811 1.00 75.45 H new ATOM 0 HD21 ASN A 20 9.812 5.029 9.890 1.00 53.42 H new ATOM 0 HD22 ASN A 20 8.540 5.390 8.718 1.00 53.42 H new ATOM 360 N ASP A 21 5.511 3.270 6.200 1.00 42.14 N ATOM 361 CA ASP A 21 4.242 3.310 5.424 1.00 43.04 C ATOM 362 C ASP A 21 4.114 2.146 4.419 1.00 53.43 C ATOM 363 O ASP A 21 3.059 1.511 4.342 1.00 3.32 O ATOM 364 CB ASP A 21 4.096 4.639 4.659 1.00 33.25 C ATOM 365 CG ASP A 21 4.020 5.866 5.572 1.00 64.22 C ATOM 366 OD1 ASP A 21 3.252 5.847 6.552 1.00 5.30 O ATOM 367 OD2 ASP A 21 4.728 6.860 5.317 1.00 40.33 O ATOM 0 H ASP A 21 6.155 4.028 5.973 1.00 42.14 H new ATOM 0 HA ASP A 21 3.446 3.214 6.162 1.00 43.04 H new ATOM 0 HB2 ASP A 21 4.942 4.753 3.981 1.00 33.25 H new ATOM 0 HB3 ASP A 21 3.197 4.598 4.044 1.00 33.25 H new ATOM 372 N ASP A 22 5.178 1.891 3.628 1.00 62.34 N ATOM 373 CA ASP A 22 5.202 0.752 2.668 1.00 61.41 C ATOM 374 C ASP A 22 5.167 -0.613 3.408 1.00 63.25 C ATOM 375 O ASP A 22 4.644 -1.606 2.885 1.00 14.04 O ATOM 376 CB ASP A 22 6.399 0.848 1.692 1.00 60.04 C ATOM 377 CG ASP A 22 7.758 0.981 2.385 1.00 13.53 C ATOM 378 OD1 ASP A 22 8.360 -0.044 2.772 1.00 72.03 O ATOM 379 OD2 ASP A 22 8.226 2.119 2.532 1.00 11.12 O ATOM 0 H ASP A 22 6.030 2.452 3.630 1.00 62.34 H new ATOM 0 HA ASP A 22 4.297 0.816 2.064 1.00 61.41 H new ATOM 0 HB2 ASP A 22 6.411 -0.039 1.059 1.00 60.04 H new ATOM 0 HB3 ASP A 22 6.252 1.706 1.036 1.00 60.04 H new ATOM 384 N ARG A 23 5.739 -0.648 4.636 1.00 23.35 N ATOM 385 CA ARG A 23 5.571 -1.798 5.558 1.00 65.11 C ATOM 386 C ARG A 23 4.081 -1.986 5.949 1.00 22.14 C ATOM 387 O ARG A 23 3.584 -3.108 5.954 1.00 73.04 O ATOM 388 CB ARG A 23 6.431 -1.641 6.845 1.00 24.23 C ATOM 389 CG ARG A 23 6.268 -2.816 7.838 1.00 35.30 C ATOM 390 CD ARG A 23 7.059 -2.651 9.142 1.00 54.20 C ATOM 391 NE ARG A 23 6.774 -3.772 10.052 1.00 30.31 N ATOM 392 CZ ARG A 23 7.366 -4.015 11.191 1.00 4.43 C ATOM 393 NH1 ARG A 23 8.333 -3.275 11.626 1.00 62.45 N ATOM 394 NH2 ARG A 23 6.983 -5.032 11.889 1.00 13.43 N ATOM 0 H ARG A 23 6.318 0.104 5.010 1.00 23.35 H new ATOM 0 HA ARG A 23 5.916 -2.682 5.022 1.00 65.11 H new ATOM 0 HB2 ARG A 23 7.481 -1.555 6.564 1.00 24.23 H new ATOM 0 HB3 ARG A 23 6.158 -0.712 7.345 1.00 24.23 H new ATOM 0 HG2 ARG A 23 5.211 -2.929 8.079 1.00 35.30 H new ATOM 0 HG3 ARG A 23 6.584 -3.737 7.349 1.00 35.30 H new ATOM 0 HD2 ARG A 23 8.127 -2.610 8.926 1.00 54.20 H new ATOM 0 HD3 ARG A 23 6.794 -1.708 9.620 1.00 54.20 H new ATOM 0 HE ARG A 23 6.043 -4.423 9.765 1.00 30.31 H new ATOM 0 HH11 ARG A 23 8.652 -2.478 11.076 1.00 62.45 H new ATOM 0 HH12 ARG A 23 8.777 -3.489 12.519 1.00 62.45 H new ATOM 0 HH21 ARG A 23 6.230 -5.630 11.548 1.00 13.43 H new ATOM 0 HH22 ARG A 23 7.434 -5.237 12.781 1.00 13.43 H new ATOM 408 N VAL A 24 3.386 -0.868 6.272 1.00 74.03 N ATOM 409 CA VAL A 24 1.932 -0.873 6.599 1.00 5.05 C ATOM 410 C VAL A 24 1.087 -1.335 5.385 1.00 64.41 C ATOM 411 O VAL A 24 0.076 -2.008 5.552 1.00 60.25 O ATOM 412 CB VAL A 24 1.435 0.537 7.120 1.00 5.20 C ATOM 413 CG1 VAL A 24 -0.109 0.598 7.263 1.00 22.04 C ATOM 414 CG2 VAL A 24 2.114 0.902 8.465 1.00 73.33 C ATOM 0 H VAL A 24 3.811 0.058 6.314 1.00 74.03 H new ATOM 0 HA VAL A 24 1.792 -1.589 7.409 1.00 5.05 H new ATOM 0 HB VAL A 24 1.725 1.271 6.368 1.00 5.20 H new ATOM 0 HG11 VAL A 24 -0.402 1.584 7.623 1.00 22.04 H new ATOM 0 HG12 VAL A 24 -0.572 0.413 6.294 1.00 22.04 H new ATOM 0 HG13 VAL A 24 -0.439 -0.160 7.973 1.00 22.04 H new ATOM 0 HG21 VAL A 24 1.756 1.875 8.801 1.00 73.33 H new ATOM 0 HG22 VAL A 24 1.870 0.147 9.212 1.00 73.33 H new ATOM 0 HG23 VAL A 24 3.195 0.941 8.328 1.00 73.33 H new ATOM 424 N ILE A 25 1.527 -0.991 4.168 1.00 41.23 N ATOM 425 CA ILE A 25 0.893 -1.479 2.925 1.00 5.34 C ATOM 426 C ILE A 25 0.969 -3.038 2.825 1.00 3.22 C ATOM 427 O ILE A 25 -0.024 -3.698 2.493 1.00 31.40 O ATOM 428 CB ILE A 25 1.531 -0.775 1.663 1.00 34.15 C ATOM 429 CG1 ILE A 25 1.170 0.752 1.637 1.00 72.23 C ATOM 430 CG2 ILE A 25 1.103 -1.452 0.346 1.00 72.22 C ATOM 431 CD1 ILE A 25 1.859 1.562 0.539 1.00 61.41 C ATOM 0 H ILE A 25 2.324 -0.373 4.012 1.00 41.23 H new ATOM 0 HA ILE A 25 -0.164 -1.214 2.951 1.00 5.34 H new ATOM 0 HB ILE A 25 2.613 -0.880 1.748 1.00 34.15 H new ATOM 0 HG12 ILE A 25 0.091 0.853 1.519 1.00 72.23 H new ATOM 0 HG13 ILE A 25 1.427 1.187 2.603 1.00 72.23 H new ATOM 0 HG21 ILE A 25 1.565 -0.936 -0.495 1.00 72.22 H new ATOM 0 HG22 ILE A 25 1.423 -2.494 0.352 1.00 72.22 H new ATOM 0 HG23 ILE A 25 0.018 -1.406 0.249 1.00 72.22 H new ATOM 0 HD11 ILE A 25 1.545 2.604 0.604 1.00 61.41 H new ATOM 0 HD12 ILE A 25 2.940 1.500 0.665 1.00 61.41 H new ATOM 0 HD13 ILE A 25 1.584 1.161 -0.436 1.00 61.41 H new ATOM 443 N LEU A 26 2.148 -3.608 3.148 1.00 72.14 N ATOM 444 CA LEU A 26 2.360 -5.082 3.219 1.00 52.51 C ATOM 445 C LEU A 26 1.667 -5.727 4.460 1.00 45.13 C ATOM 446 O LEU A 26 1.303 -6.910 4.438 1.00 61.12 O ATOM 447 CB LEU A 26 3.880 -5.401 3.223 1.00 2.14 C ATOM 448 CG LEU A 26 4.650 -5.037 1.917 1.00 35.42 C ATOM 449 CD1 LEU A 26 6.162 -5.331 2.053 1.00 32.55 C ATOM 450 CD2 LEU A 26 4.036 -5.757 0.687 1.00 10.13 C ATOM 0 H LEU A 26 2.984 -3.066 3.368 1.00 72.14 H new ATOM 0 HA LEU A 26 1.897 -5.519 2.334 1.00 52.51 H new ATOM 0 HB2 LEU A 26 4.342 -4.870 4.055 1.00 2.14 H new ATOM 0 HB3 LEU A 26 4.009 -6.466 3.414 1.00 2.14 H new ATOM 0 HG LEU A 26 4.543 -3.964 1.756 1.00 35.42 H new ATOM 0 HD11 LEU A 26 6.669 -5.066 1.125 1.00 32.55 H new ATOM 0 HD12 LEU A 26 6.575 -4.743 2.873 1.00 32.55 H new ATOM 0 HD13 LEU A 26 6.310 -6.392 2.257 1.00 32.55 H new ATOM 0 HD21 LEU A 26 4.593 -5.485 -0.210 1.00 10.13 H new ATOM 0 HD22 LEU A 26 4.089 -6.836 0.833 1.00 10.13 H new ATOM 0 HD23 LEU A 26 2.994 -5.457 0.572 1.00 10.13 H new ATOM 462 N LEU A 27 1.521 -4.939 5.540 1.00 4.30 N ATOM 463 CA LEU A 27 0.866 -5.366 6.803 1.00 22.14 C ATOM 464 C LEU A 27 -0.651 -5.586 6.575 1.00 33.32 C ATOM 465 O LEU A 27 -1.208 -6.652 6.878 1.00 12.23 O ATOM 466 CB LEU A 27 1.107 -4.274 7.884 1.00 53.52 C ATOM 467 CG LEU A 27 0.562 -4.539 9.326 1.00 42.00 C ATOM 468 CD1 LEU A 27 1.306 -5.706 10.010 1.00 1.21 C ATOM 469 CD2 LEU A 27 0.618 -3.247 10.184 1.00 4.34 C ATOM 0 H LEU A 27 1.856 -3.976 5.567 1.00 4.30 H new ATOM 0 HA LEU A 27 1.293 -6.311 7.140 1.00 22.14 H new ATOM 0 HB2 LEU A 27 2.182 -4.108 7.958 1.00 53.52 H new ATOM 0 HB3 LEU A 27 0.665 -3.345 7.525 1.00 53.52 H new ATOM 0 HG LEU A 27 -0.483 -4.836 9.237 1.00 42.00 H new ATOM 0 HD11 LEU A 27 0.900 -5.860 11.010 1.00 1.21 H new ATOM 0 HD12 LEU A 27 1.177 -6.614 9.422 1.00 1.21 H new ATOM 0 HD13 LEU A 27 2.367 -5.468 10.082 1.00 1.21 H new ATOM 0 HD21 LEU A 27 0.234 -3.456 11.182 1.00 4.34 H new ATOM 0 HD22 LEU A 27 1.650 -2.903 10.257 1.00 4.34 H new ATOM 0 HD23 LEU A 27 0.010 -2.473 9.716 1.00 4.34 H new ATOM 481 N GLU A 28 -1.289 -4.561 5.997 1.00 1.54 N ATOM 482 CA GLU A 28 -2.728 -4.558 5.665 1.00 63.22 C ATOM 483 C GLU A 28 -3.032 -5.387 4.393 1.00 64.43 C ATOM 484 O GLU A 28 -4.193 -5.722 4.126 1.00 52.32 O ATOM 485 CB GLU A 28 -3.245 -3.106 5.554 1.00 33.22 C ATOM 486 CG GLU A 28 -2.904 -2.204 6.775 1.00 51.41 C ATOM 487 CD GLU A 28 -3.442 -2.707 8.135 1.00 53.23 C ATOM 488 OE1 GLU A 28 -2.780 -3.550 8.788 1.00 53.14 O ATOM 489 OE2 GLU A 28 -4.517 -2.247 8.582 1.00 41.02 O ATOM 0 H GLU A 28 -0.817 -3.694 5.741 1.00 1.54 H new ATOM 0 HA GLU A 28 -3.267 -5.047 6.477 1.00 63.22 H new ATOM 0 HB2 GLU A 28 -2.827 -2.653 4.655 1.00 33.22 H new ATOM 0 HB3 GLU A 28 -4.327 -3.128 5.426 1.00 33.22 H new ATOM 0 HG2 GLU A 28 -1.820 -2.108 6.844 1.00 51.41 H new ATOM 0 HG3 GLU A 28 -3.302 -1.206 6.592 1.00 51.41 H new ATOM 496 N CYS A 29 -1.980 -5.689 3.603 1.00 71.24 N ATOM 497 CA CYS A 29 -2.048 -6.699 2.508 1.00 74.43 C ATOM 498 C CYS A 29 -2.404 -8.106 3.044 1.00 62.01 C ATOM 499 O CYS A 29 -3.035 -8.896 2.361 1.00 63.25 O ATOM 500 CB CYS A 29 -0.705 -6.787 1.758 1.00 41.11 C ATOM 501 SG CYS A 29 -0.669 -8.010 0.425 1.00 74.03 S ATOM 0 H CYS A 29 -1.065 -5.248 3.699 1.00 71.24 H new ATOM 0 HA CYS A 29 -2.834 -6.368 1.829 1.00 74.43 H new ATOM 0 HB2 CYS A 29 -0.471 -5.807 1.342 1.00 41.11 H new ATOM 0 HB3 CYS A 29 0.082 -7.025 2.474 1.00 41.11 H new ATOM 0 HG CYS A 29 -0.427 -9.187 0.922 1.00 74.03 H new ATOM 507 N GLN A 30 -1.955 -8.417 4.268 1.00 64.31 N ATOM 508 CA GLN A 30 -2.274 -9.704 4.936 1.00 14.12 C ATOM 509 C GLN A 30 -3.563 -9.580 5.796 1.00 55.52 C ATOM 510 O GLN A 30 -4.182 -10.587 6.159 1.00 63.30 O ATOM 511 CB GLN A 30 -1.064 -10.166 5.789 1.00 10.40 C ATOM 512 CG GLN A 30 0.285 -10.213 5.023 1.00 14.42 C ATOM 513 CD GLN A 30 0.237 -11.039 3.726 1.00 11.54 C ATOM 514 OE1 GLN A 30 -0.022 -10.521 2.641 1.00 75.01 O ATOM 515 NE2 GLN A 30 0.471 -12.333 3.829 1.00 11.54 N ATOM 0 H GLN A 30 -1.366 -7.797 4.825 1.00 64.31 H new ATOM 0 HA GLN A 30 -2.467 -10.460 4.175 1.00 14.12 H new ATOM 0 HB2 GLN A 30 -0.960 -9.495 6.642 1.00 10.40 H new ATOM 0 HB3 GLN A 30 -1.275 -11.158 6.188 1.00 10.40 H new ATOM 0 HG2 GLN A 30 0.591 -9.195 4.783 1.00 14.42 H new ATOM 0 HG3 GLN A 30 1.050 -10.629 5.679 1.00 14.42 H new ATOM 0 HE21 GLN A 30 0.684 -12.742 4.739 1.00 11.54 H new ATOM 0 HE22 GLN A 30 0.439 -12.925 2.999 1.00 11.54 H new ATOM 524 N LYS A 31 -3.950 -8.331 6.114 1.00 34.11 N ATOM 525 CA LYS A 31 -5.212 -8.007 6.816 1.00 62.11 C ATOM 526 C LYS A 31 -6.432 -8.150 5.856 1.00 74.01 C ATOM 527 O LYS A 31 -7.534 -8.515 6.283 1.00 2.41 O ATOM 528 CB LYS A 31 -5.108 -6.562 7.387 1.00 62.43 C ATOM 529 CG LYS A 31 -6.242 -6.106 8.326 1.00 42.12 C ATOM 530 CD LYS A 31 -6.376 -6.990 9.586 1.00 22.14 C ATOM 531 CE LYS A 31 -7.374 -6.417 10.603 1.00 12.50 C ATOM 532 NZ LYS A 31 -7.572 -7.333 11.751 1.00 12.14 N ATOM 0 H LYS A 31 -3.391 -7.508 5.890 1.00 34.11 H new ATOM 0 HA LYS A 31 -5.367 -8.707 7.637 1.00 62.11 H new ATOM 0 HB2 LYS A 31 -4.165 -6.476 7.926 1.00 62.43 H new ATOM 0 HB3 LYS A 31 -5.060 -5.867 6.548 1.00 62.43 H new ATOM 0 HG2 LYS A 31 -6.062 -5.075 8.630 1.00 42.12 H new ATOM 0 HG3 LYS A 31 -7.185 -6.117 7.779 1.00 42.12 H new ATOM 0 HD2 LYS A 31 -6.695 -7.990 9.292 1.00 22.14 H new ATOM 0 HD3 LYS A 31 -5.399 -7.093 10.059 1.00 22.14 H new ATOM 0 HE2 LYS A 31 -7.014 -5.454 10.964 1.00 12.50 H new ATOM 0 HE3 LYS A 31 -8.330 -6.236 10.112 1.00 12.50 H new ATOM 0 HZ1 LYS A 31 -8.252 -6.913 12.417 1.00 12.14 H new ATOM 0 HZ2 LYS A 31 -7.940 -8.244 11.409 1.00 12.14 H new ATOM 0 HZ3 LYS A 31 -6.664 -7.486 12.234 1.00 12.14 H new ATOM 546 N ARG A 32 -6.220 -7.823 4.561 1.00 74.13 N ATOM 547 CA ARG A 32 -7.236 -8.002 3.482 1.00 14.21 C ATOM 548 C ARG A 32 -6.644 -8.832 2.306 1.00 1.33 C ATOM 549 O ARG A 32 -6.976 -10.012 2.135 1.00 3.32 O ATOM 550 CB ARG A 32 -7.777 -6.630 2.931 1.00 71.44 C ATOM 551 CG ARG A 32 -8.764 -5.857 3.847 1.00 45.34 C ATOM 552 CD ARG A 32 -8.088 -5.147 5.033 1.00 65.32 C ATOM 553 NE ARG A 32 -9.071 -4.533 5.943 1.00 70.41 N ATOM 554 CZ ARG A 32 -9.640 -5.131 6.974 1.00 14.55 C ATOM 555 NH1 ARG A 32 -9.416 -6.384 7.241 1.00 1.43 N ATOM 556 NH2 ARG A 32 -10.451 -4.477 7.724 1.00 61.53 N ATOM 0 H ARG A 32 -5.341 -7.427 4.228 1.00 74.13 H new ATOM 0 HA ARG A 32 -8.074 -8.537 3.929 1.00 14.21 H new ATOM 0 HB2 ARG A 32 -6.923 -5.984 2.727 1.00 71.44 H new ATOM 0 HB3 ARG A 32 -8.271 -6.816 1.977 1.00 71.44 H new ATOM 0 HG2 ARG A 32 -9.296 -5.117 3.249 1.00 45.34 H new ATOM 0 HG3 ARG A 32 -9.510 -6.553 4.230 1.00 45.34 H new ATOM 0 HD2 ARG A 32 -7.481 -5.864 5.586 1.00 65.32 H new ATOM 0 HD3 ARG A 32 -7.412 -4.379 4.658 1.00 65.32 H new ATOM 0 HE ARG A 32 -9.334 -3.564 5.761 1.00 70.41 H new ATOM 0 HH11 ARG A 32 -8.789 -6.928 6.648 1.00 1.43 H new ATOM 0 HH12 ARG A 32 -9.868 -6.823 8.043 1.00 1.43 H new ATOM 0 HH21 ARG A 32 -10.655 -3.498 7.523 1.00 61.53 H new ATOM 0 HH22 ARG A 32 -10.892 -4.936 8.521 1.00 61.53 H new ATOM 570 N GLY A 33 -5.755 -8.193 1.512 1.00 31.33 N ATOM 571 CA GLY A 33 -5.223 -8.766 0.256 1.00 52.22 C ATOM 572 C GLY A 33 -4.869 -7.670 -0.759 1.00 43.02 C ATOM 573 O GLY A 33 -5.238 -6.518 -0.546 1.00 0.01 O ATOM 0 H GLY A 33 -5.387 -7.266 1.725 1.00 31.33 H new ATOM 0 HA2 GLY A 33 -4.336 -9.361 0.474 1.00 52.22 H new ATOM 0 HA3 GLY A 33 -5.961 -9.440 -0.178 1.00 52.22 H new ATOM 577 N PRO A 34 -4.128 -7.967 -1.873 1.00 70.33 N ATOM 578 CA PRO A 34 -3.887 -6.969 -2.961 1.00 51.13 C ATOM 579 C PRO A 34 -5.168 -6.701 -3.817 1.00 21.12 C ATOM 580 O PRO A 34 -5.298 -7.164 -4.954 1.00 62.31 O ATOM 581 CB PRO A 34 -2.738 -7.619 -3.779 1.00 64.40 C ATOM 582 CG PRO A 34 -2.900 -9.094 -3.551 1.00 72.41 C ATOM 583 CD PRO A 34 -3.437 -9.253 -2.138 1.00 64.24 C ATOM 0 HA PRO A 34 -3.627 -5.979 -2.586 1.00 51.13 H new ATOM 0 HB2 PRO A 34 -2.815 -7.370 -4.838 1.00 64.40 H new ATOM 0 HB3 PRO A 34 -1.763 -7.270 -3.440 1.00 64.40 H new ATOM 0 HG2 PRO A 34 -3.587 -9.526 -4.279 1.00 72.41 H new ATOM 0 HG3 PRO A 34 -1.948 -9.612 -3.665 1.00 72.41 H new ATOM 0 HD2 PRO A 34 -4.122 -10.098 -2.063 1.00 64.24 H new ATOM 0 HD3 PRO A 34 -2.634 -9.430 -1.423 1.00 64.24 H new ATOM 591 N SER A 35 -6.111 -5.938 -3.225 1.00 64.42 N ATOM 592 CA SER A 35 -7.463 -5.679 -3.797 1.00 44.04 C ATOM 593 C SER A 35 -7.735 -4.163 -3.958 1.00 23.01 C ATOM 594 O SER A 35 -7.046 -3.328 -3.356 1.00 74.52 O ATOM 595 CB SER A 35 -8.544 -6.322 -2.881 1.00 4.05 C ATOM 596 OG SER A 35 -9.864 -6.065 -3.349 1.00 51.33 O ATOM 0 H SER A 35 -5.960 -5.477 -2.328 1.00 64.42 H new ATOM 0 HA SER A 35 -7.505 -6.127 -4.790 1.00 44.04 H new ATOM 0 HB2 SER A 35 -8.381 -7.399 -2.829 1.00 4.05 H new ATOM 0 HB3 SER A 35 -8.437 -5.935 -1.868 1.00 4.05 H new ATOM 0 HG SER A 35 -10.512 -6.487 -2.747 1.00 51.33 H new ATOM 602 N SER A 36 -8.770 -3.830 -4.759 1.00 32.22 N ATOM 603 CA SER A 36 -9.202 -2.434 -5.037 1.00 21.45 C ATOM 604 C SER A 36 -9.682 -1.720 -3.753 1.00 2.44 C ATOM 605 O SER A 36 -9.377 -0.540 -3.527 1.00 25.14 O ATOM 606 CB SER A 36 -10.327 -2.425 -6.102 1.00 64.25 C ATOM 607 OG SER A 36 -11.461 -3.161 -5.668 1.00 51.34 O ATOM 0 H SER A 36 -9.339 -4.528 -5.239 1.00 32.22 H new ATOM 0 HA SER A 36 -8.339 -1.889 -5.419 1.00 21.45 H new ATOM 0 HB2 SER A 36 -10.619 -1.397 -6.315 1.00 64.25 H new ATOM 0 HB3 SER A 36 -9.951 -2.849 -7.033 1.00 64.25 H new ATOM 0 HG SER A 36 -12.153 -3.135 -6.361 1.00 51.34 H new ATOM 613 N LYS A 37 -10.425 -2.469 -2.915 1.00 22.35 N ATOM 614 CA LYS A 37 -10.905 -1.986 -1.595 1.00 2.23 C ATOM 615 C LYS A 37 -9.740 -1.743 -0.606 1.00 54.02 C ATOM 616 O LYS A 37 -9.863 -0.921 0.301 1.00 43.23 O ATOM 617 CB LYS A 37 -11.905 -3.000 -0.975 1.00 25.24 C ATOM 618 CG LYS A 37 -13.211 -3.189 -1.775 1.00 13.23 C ATOM 619 CD LYS A 37 -14.171 -4.209 -1.109 1.00 13.33 C ATOM 620 CE LYS A 37 -14.621 -3.788 0.307 1.00 20.22 C ATOM 621 NZ LYS A 37 -15.505 -4.806 0.934 1.00 62.44 N ATOM 0 H LYS A 37 -10.711 -3.424 -3.129 1.00 22.35 H new ATOM 0 HA LYS A 37 -11.406 -1.034 -1.769 1.00 2.23 H new ATOM 0 HB2 LYS A 37 -11.410 -3.966 -0.881 1.00 25.24 H new ATOM 0 HB3 LYS A 37 -12.157 -2.671 0.033 1.00 25.24 H new ATOM 0 HG2 LYS A 37 -13.717 -2.228 -1.872 1.00 13.23 H new ATOM 0 HG3 LYS A 37 -12.970 -3.526 -2.783 1.00 13.23 H new ATOM 0 HD2 LYS A 37 -15.051 -4.335 -1.740 1.00 13.33 H new ATOM 0 HD3 LYS A 37 -13.677 -5.179 -1.053 1.00 13.33 H new ATOM 0 HE2 LYS A 37 -13.744 -3.633 0.935 1.00 20.22 H new ATOM 0 HE3 LYS A 37 -15.147 -2.835 0.252 1.00 20.22 H new ATOM 0 HZ1 LYS A 37 -15.785 -4.486 1.883 1.00 62.44 H new ATOM 0 HZ2 LYS A 37 -16.354 -4.936 0.348 1.00 62.44 H new ATOM 0 HZ3 LYS A 37 -14.995 -5.709 1.010 1.00 62.44 H new ATOM 635 N THR A 38 -8.611 -2.451 -0.806 1.00 40.32 N ATOM 636 CA THR A 38 -7.432 -2.377 0.090 1.00 51.43 C ATOM 637 C THR A 38 -6.546 -1.175 -0.287 1.00 31.22 C ATOM 638 O THR A 38 -5.909 -0.572 0.573 1.00 35.22 O ATOM 639 CB THR A 38 -6.591 -3.695 0.045 1.00 14.43 C ATOM 640 OG1 THR A 38 -7.469 -4.818 0.229 1.00 74.51 O ATOM 641 CG2 THR A 38 -5.474 -3.730 1.123 1.00 34.35 C ATOM 0 H THR A 38 -8.487 -3.090 -1.591 1.00 40.32 H new ATOM 0 HA THR A 38 -7.800 -2.247 1.108 1.00 51.43 H new ATOM 0 HB THR A 38 -6.101 -3.739 -0.927 1.00 14.43 H new ATOM 0 HG1 THR A 38 -6.986 -5.647 0.028 1.00 74.51 H new ATOM 0 HG21 THR A 38 -4.923 -4.667 1.045 1.00 34.35 H new ATOM 0 HG22 THR A 38 -4.792 -2.894 0.968 1.00 34.35 H new ATOM 0 HG23 THR A 38 -5.922 -3.654 2.114 1.00 34.35 H new ATOM 649 N PHE A 39 -6.518 -0.839 -1.595 1.00 13.42 N ATOM 650 CA PHE A 39 -5.888 0.406 -2.091 1.00 11.12 C ATOM 651 C PHE A 39 -6.595 1.649 -1.480 1.00 33.23 C ATOM 652 O PHE A 39 -5.945 2.627 -1.108 1.00 51.54 O ATOM 653 CB PHE A 39 -5.968 0.478 -3.638 1.00 0.54 C ATOM 654 CG PHE A 39 -5.269 -0.647 -4.407 1.00 22.24 C ATOM 655 CD1 PHE A 39 -4.020 -1.120 -4.019 1.00 22.45 C ATOM 656 CD2 PHE A 39 -5.853 -1.209 -5.546 1.00 22.11 C ATOM 657 CE1 PHE A 39 -3.386 -2.117 -4.742 1.00 24.25 C ATOM 658 CE2 PHE A 39 -5.216 -2.208 -6.261 1.00 74.22 C ATOM 659 CZ PHE A 39 -3.982 -2.663 -5.856 1.00 53.03 C ATOM 0 H PHE A 39 -6.927 -1.416 -2.331 1.00 13.42 H new ATOM 0 HA PHE A 39 -4.841 0.400 -1.788 1.00 11.12 H new ATOM 0 HB2 PHE A 39 -7.019 0.487 -3.926 1.00 0.54 H new ATOM 0 HB3 PHE A 39 -5.541 1.428 -3.959 1.00 0.54 H new ATOM 0 HD1 PHE A 39 -3.539 -0.706 -3.145 1.00 22.45 H new ATOM 0 HD2 PHE A 39 -6.820 -0.857 -5.874 1.00 22.11 H new ATOM 0 HE1 PHE A 39 -2.414 -2.469 -4.428 1.00 24.25 H new ATOM 0 HE2 PHE A 39 -5.687 -2.630 -7.136 1.00 74.22 H new ATOM 0 HZ PHE A 39 -3.484 -3.445 -6.410 1.00 53.03 H new ATOM 669 N ALA A 40 -7.939 1.565 -1.391 1.00 45.15 N ATOM 670 CA ALA A 40 -8.799 2.615 -0.791 1.00 73.30 C ATOM 671 C ALA A 40 -8.707 2.625 0.763 1.00 53.24 C ATOM 672 O ALA A 40 -8.791 3.682 1.396 1.00 30.32 O ATOM 673 CB ALA A 40 -10.254 2.403 -1.245 1.00 12.25 C ATOM 0 H ALA A 40 -8.465 0.762 -1.735 1.00 45.15 H new ATOM 0 HA ALA A 40 -8.444 3.586 -1.137 1.00 73.30 H new ATOM 0 HB1 ALA A 40 -10.888 3.173 -0.806 1.00 12.25 H new ATOM 0 HB2 ALA A 40 -10.309 2.464 -2.332 1.00 12.25 H new ATOM 0 HB3 ALA A 40 -10.597 1.421 -0.919 1.00 12.25 H new ATOM 679 N TYR A 41 -8.550 1.429 1.357 1.00 65.42 N ATOM 680 CA TYR A 41 -8.382 1.239 2.825 1.00 52.21 C ATOM 681 C TYR A 41 -7.058 1.881 3.321 1.00 61.51 C ATOM 682 O TYR A 41 -7.030 2.590 4.328 1.00 53.51 O ATOM 683 CB TYR A 41 -8.415 -0.284 3.133 1.00 33.12 C ATOM 684 CG TYR A 41 -8.170 -0.685 4.595 1.00 21.24 C ATOM 685 CD1 TYR A 41 -9.085 -0.368 5.605 1.00 73.54 C ATOM 686 CD2 TYR A 41 -7.030 -1.411 4.962 1.00 65.11 C ATOM 687 CE1 TYR A 41 -8.869 -0.756 6.918 1.00 54.22 C ATOM 688 CE2 TYR A 41 -6.814 -1.794 6.268 1.00 71.13 C ATOM 689 CZ TYR A 41 -7.731 -1.468 7.243 1.00 45.35 C ATOM 690 OH TYR A 41 -7.506 -1.859 8.548 1.00 33.34 O ATOM 0 H TYR A 41 -8.535 0.553 0.834 1.00 65.42 H new ATOM 0 HA TYR A 41 -9.195 1.736 3.354 1.00 52.21 H new ATOM 0 HB2 TYR A 41 -9.386 -0.674 2.829 1.00 33.12 H new ATOM 0 HB3 TYR A 41 -7.666 -0.775 2.513 1.00 33.12 H new ATOM 0 HD1 TYR A 41 -9.976 0.189 5.357 1.00 73.54 H new ATOM 0 HD2 TYR A 41 -6.306 -1.676 4.206 1.00 65.11 H new ATOM 0 HE1 TYR A 41 -9.587 -0.503 7.684 1.00 54.22 H new ATOM 0 HE2 TYR A 41 -5.925 -2.350 6.527 1.00 71.13 H new ATOM 0 HH TYR A 41 -6.548 -2.018 8.681 1.00 33.34 H new ATOM 700 N LEU A 42 -5.976 1.612 2.578 1.00 45.33 N ATOM 701 CA LEU A 42 -4.635 2.196 2.810 1.00 41.21 C ATOM 702 C LEU A 42 -4.561 3.681 2.384 1.00 53.41 C ATOM 703 O LEU A 42 -3.729 4.427 2.893 1.00 5.02 O ATOM 704 CB LEU A 42 -3.583 1.350 2.055 1.00 31.22 C ATOM 705 CG LEU A 42 -3.264 -0.038 2.693 1.00 13.44 C ATOM 706 CD1 LEU A 42 -2.564 -0.981 1.683 1.00 52.42 C ATOM 707 CD2 LEU A 42 -2.424 0.153 3.982 1.00 44.14 C ATOM 0 H LEU A 42 -6.002 0.972 1.784 1.00 45.33 H new ATOM 0 HA LEU A 42 -4.429 2.174 3.880 1.00 41.21 H new ATOM 0 HB2 LEU A 42 -3.932 1.191 1.035 1.00 31.22 H new ATOM 0 HB3 LEU A 42 -2.658 1.923 1.990 1.00 31.22 H new ATOM 0 HG LEU A 42 -4.203 -0.519 2.966 1.00 13.44 H new ATOM 0 HD11 LEU A 42 -2.357 -1.938 2.162 1.00 52.42 H new ATOM 0 HD12 LEU A 42 -3.214 -1.139 0.822 1.00 52.42 H new ATOM 0 HD13 LEU A 42 -1.628 -0.530 1.353 1.00 52.42 H new ATOM 0 HD21 LEU A 42 -2.205 -0.820 4.421 1.00 44.14 H new ATOM 0 HD22 LEU A 42 -1.490 0.658 3.736 1.00 44.14 H new ATOM 0 HD23 LEU A 42 -2.985 0.756 4.696 1.00 44.14 H new ATOM 719 N ALA A 43 -5.424 4.097 1.431 1.00 41.13 N ATOM 720 CA ALA A 43 -5.590 5.533 1.072 1.00 21.25 C ATOM 721 C ALA A 43 -6.170 6.326 2.262 1.00 45.43 C ATOM 722 O ALA A 43 -5.709 7.426 2.574 1.00 1.30 O ATOM 723 CB ALA A 43 -6.488 5.681 -0.170 1.00 72.12 C ATOM 0 H ALA A 43 -6.018 3.464 0.895 1.00 41.13 H new ATOM 0 HA ALA A 43 -4.609 5.943 0.834 1.00 21.25 H new ATOM 0 HB1 ALA A 43 -6.597 6.737 -0.416 1.00 72.12 H new ATOM 0 HB2 ALA A 43 -6.034 5.157 -1.011 1.00 72.12 H new ATOM 0 HB3 ALA A 43 -7.469 5.254 0.037 1.00 72.12 H new ATOM 729 N ALA A 44 -7.171 5.727 2.935 1.00 3.33 N ATOM 730 CA ALA A 44 -7.807 6.301 4.148 1.00 21.34 C ATOM 731 C ALA A 44 -6.864 6.254 5.381 1.00 51.42 C ATOM 732 O ALA A 44 -6.847 7.177 6.200 1.00 4.11 O ATOM 733 CB ALA A 44 -9.115 5.546 4.456 1.00 44.34 C ATOM 0 H ALA A 44 -7.566 4.829 2.656 1.00 3.33 H new ATOM 0 HA ALA A 44 -8.023 7.350 3.943 1.00 21.34 H new ATOM 0 HB1 ALA A 44 -9.579 5.970 5.347 1.00 44.34 H new ATOM 0 HB2 ALA A 44 -9.797 5.641 3.611 1.00 44.34 H new ATOM 0 HB3 ALA A 44 -8.895 4.492 4.628 1.00 44.34 H new ATOM 739 N LYS A 45 -6.081 5.163 5.480 1.00 53.21 N ATOM 740 CA LYS A 45 -5.206 4.875 6.643 1.00 22.02 C ATOM 741 C LYS A 45 -3.913 5.737 6.613 1.00 13.31 C ATOM 742 O LYS A 45 -3.466 6.237 7.649 1.00 22.24 O ATOM 743 CB LYS A 45 -4.876 3.344 6.680 1.00 50.20 C ATOM 744 CG LYS A 45 -4.327 2.790 8.032 1.00 51.54 C ATOM 745 CD LYS A 45 -2.809 3.017 8.249 1.00 50.40 C ATOM 746 CE LYS A 45 -2.312 2.522 9.620 1.00 21.22 C ATOM 747 NZ LYS A 45 -2.941 3.274 10.742 1.00 40.21 N ATOM 0 H LYS A 45 -6.034 4.449 4.753 1.00 53.21 H new ATOM 0 HA LYS A 45 -5.737 5.143 7.557 1.00 22.02 H new ATOM 0 HB2 LYS A 45 -5.781 2.792 6.426 1.00 50.20 H new ATOM 0 HB3 LYS A 45 -4.144 3.132 5.900 1.00 50.20 H new ATOM 0 HG2 LYS A 45 -4.873 3.259 8.851 1.00 51.54 H new ATOM 0 HG3 LYS A 45 -4.533 1.721 8.083 1.00 51.54 H new ATOM 0 HD2 LYS A 45 -2.255 2.505 7.462 1.00 50.40 H new ATOM 0 HD3 LYS A 45 -2.590 4.080 8.152 1.00 50.40 H new ATOM 0 HE2 LYS A 45 -2.534 1.460 9.725 1.00 21.22 H new ATOM 0 HE3 LYS A 45 -1.229 2.628 9.674 1.00 21.22 H new ATOM 0 HZ1 LYS A 45 -2.473 3.020 11.635 1.00 40.21 H new ATOM 0 HZ2 LYS A 45 -2.839 4.296 10.575 1.00 40.21 H new ATOM 0 HZ3 LYS A 45 -3.951 3.032 10.799 1.00 40.21 H new ATOM 761 N LEU A 46 -3.317 5.887 5.424 1.00 53.34 N ATOM 762 CA LEU A 46 -2.034 6.612 5.236 1.00 34.35 C ATOM 763 C LEU A 46 -2.254 8.062 4.721 1.00 14.24 C ATOM 764 O LEU A 46 -1.285 8.808 4.545 1.00 12.30 O ATOM 765 CB LEU A 46 -1.144 5.804 4.254 1.00 22.42 C ATOM 766 CG LEU A 46 -0.782 4.346 4.701 1.00 25.11 C ATOM 767 CD1 LEU A 46 -0.022 3.588 3.594 1.00 23.43 C ATOM 768 CD2 LEU A 46 0.016 4.341 6.024 1.00 44.31 C ATOM 0 H LEU A 46 -3.704 5.512 4.558 1.00 53.34 H new ATOM 0 HA LEU A 46 -1.536 6.699 6.202 1.00 34.35 H new ATOM 0 HB2 LEU A 46 -1.653 5.753 3.291 1.00 22.42 H new ATOM 0 HB3 LEU A 46 -0.217 6.356 4.096 1.00 22.42 H new ATOM 0 HG LEU A 46 -1.721 3.821 4.878 1.00 25.11 H new ATOM 0 HD11 LEU A 46 0.213 2.581 3.938 1.00 23.43 H new ATOM 0 HD12 LEU A 46 -0.643 3.530 2.700 1.00 23.43 H new ATOM 0 HD13 LEU A 46 0.902 4.116 3.360 1.00 23.43 H new ATOM 0 HD21 LEU A 46 0.250 3.314 6.304 1.00 44.31 H new ATOM 0 HD22 LEU A 46 0.942 4.901 5.893 1.00 44.31 H new ATOM 0 HD23 LEU A 46 -0.580 4.805 6.810 1.00 44.31 H new ATOM 780 N ASP A 47 -3.536 8.428 4.494 1.00 20.01 N ATOM 781 CA ASP A 47 -3.966 9.771 4.012 1.00 73.42 C ATOM 782 C ASP A 47 -3.273 10.185 2.678 1.00 34.53 C ATOM 783 O ASP A 47 -2.452 11.112 2.624 1.00 23.13 O ATOM 784 CB ASP A 47 -3.814 10.841 5.132 1.00 22.22 C ATOM 785 CG ASP A 47 -4.456 12.194 4.775 1.00 61.14 C ATOM 786 OD1 ASP A 47 -5.674 12.229 4.491 1.00 44.20 O ATOM 787 OD2 ASP A 47 -3.758 13.235 4.792 1.00 71.32 O ATOM 0 H ASP A 47 -4.319 7.791 4.642 1.00 20.01 H new ATOM 0 HA ASP A 47 -5.027 9.705 3.772 1.00 73.42 H new ATOM 0 HB2 ASP A 47 -4.266 10.463 6.049 1.00 22.22 H new ATOM 0 HB3 ASP A 47 -2.754 10.993 5.338 1.00 22.22 H new ATOM 792 N LYS A 48 -3.588 9.425 1.619 1.00 4.21 N ATOM 793 CA LYS A 48 -3.182 9.711 0.215 1.00 3.53 C ATOM 794 C LYS A 48 -4.338 9.356 -0.751 1.00 43.30 C ATOM 795 O LYS A 48 -5.371 8.830 -0.325 1.00 51.24 O ATOM 796 CB LYS A 48 -1.914 8.891 -0.173 1.00 43.44 C ATOM 797 CG LYS A 48 -0.575 9.386 0.434 1.00 51.21 C ATOM 798 CD LYS A 48 -0.059 10.707 -0.178 1.00 0.33 C ATOM 799 CE LYS A 48 1.406 11.004 0.195 1.00 44.33 C ATOM 800 NZ LYS A 48 1.881 12.277 -0.406 1.00 32.24 N ATOM 0 H LYS A 48 -4.144 8.574 1.705 1.00 4.21 H new ATOM 0 HA LYS A 48 -2.951 10.773 0.137 1.00 3.53 H new ATOM 0 HB2 LYS A 48 -2.068 7.856 0.131 1.00 43.44 H new ATOM 0 HB3 LYS A 48 -1.821 8.894 -1.259 1.00 43.44 H new ATOM 0 HG2 LYS A 48 -0.702 9.520 1.508 1.00 51.21 H new ATOM 0 HG3 LYS A 48 0.182 8.614 0.297 1.00 51.21 H new ATOM 0 HD2 LYS A 48 -0.151 10.660 -1.263 1.00 0.33 H new ATOM 0 HD3 LYS A 48 -0.689 11.530 0.160 1.00 0.33 H new ATOM 0 HE2 LYS A 48 1.502 11.056 1.280 1.00 44.33 H new ATOM 0 HE3 LYS A 48 2.040 10.184 -0.142 1.00 44.33 H new ATOM 0 HZ1 LYS A 48 2.871 12.442 -0.132 1.00 32.24 H new ATOM 0 HZ2 LYS A 48 1.814 12.218 -1.442 1.00 32.24 H new ATOM 0 HZ3 LYS A 48 1.292 13.063 -0.065 1.00 32.24 H new ATOM 814 N ASN A 49 -4.158 9.639 -2.056 1.00 64.31 N ATOM 815 CA ASN A 49 -5.071 9.134 -3.109 1.00 53.11 C ATOM 816 C ASN A 49 -4.804 7.621 -3.371 1.00 2.53 C ATOM 817 O ASN A 49 -3.666 7.162 -3.192 1.00 43.35 O ATOM 818 CB ASN A 49 -4.901 9.939 -4.421 1.00 14.22 C ATOM 819 CG ASN A 49 -5.276 11.418 -4.273 1.00 1.24 C ATOM 820 OD1 ASN A 49 -6.446 11.777 -4.290 1.00 74.11 O ATOM 821 ND2 ASN A 49 -4.292 12.290 -4.188 1.00 64.32 N ATOM 0 H ASN A 49 -3.392 10.213 -2.409 1.00 64.31 H new ATOM 0 HA ASN A 49 -6.096 9.260 -2.761 1.00 53.11 H new ATOM 0 HB2 ASN A 49 -3.866 9.865 -4.754 1.00 14.22 H new ATOM 0 HB3 ASN A 49 -5.519 9.490 -5.198 1.00 14.22 H new ATOM 0 HD21 ASN A 49 -4.498 13.288 -4.135 1.00 64.32 H new ATOM 0 HD22 ASN A 49 -3.324 11.967 -4.175 1.00 64.32 H new ATOM 828 N PRO A 50 -5.852 6.811 -3.782 1.00 13.10 N ATOM 829 CA PRO A 50 -5.701 5.342 -4.021 1.00 53.23 C ATOM 830 C PRO A 50 -4.579 4.966 -5.023 1.00 64.10 C ATOM 831 O PRO A 50 -3.989 3.897 -4.908 1.00 24.42 O ATOM 832 CB PRO A 50 -7.088 4.916 -4.560 1.00 32.43 C ATOM 833 CG PRO A 50 -8.035 5.939 -4.012 1.00 12.31 C ATOM 834 CD PRO A 50 -7.264 7.243 -4.001 1.00 25.43 C ATOM 0 HA PRO A 50 -5.401 4.833 -3.105 1.00 53.23 H new ATOM 0 HB2 PRO A 50 -7.104 4.904 -5.650 1.00 32.43 H new ATOM 0 HB3 PRO A 50 -7.352 3.912 -4.227 1.00 32.43 H new ATOM 0 HG2 PRO A 50 -8.929 6.017 -4.631 1.00 12.31 H new ATOM 0 HG3 PRO A 50 -8.365 5.670 -3.009 1.00 12.31 H new ATOM 0 HD2 PRO A 50 -7.377 7.784 -4.940 1.00 25.43 H new ATOM 0 HD3 PRO A 50 -7.608 7.906 -3.208 1.00 25.43 H new ATOM 842 N ASN A 51 -4.298 5.865 -5.992 1.00 14.23 N ATOM 843 CA ASN A 51 -3.201 5.691 -6.986 1.00 4.20 C ATOM 844 C ASN A 51 -1.807 5.705 -6.305 1.00 22.53 C ATOM 845 O ASN A 51 -0.934 4.901 -6.644 1.00 50.42 O ATOM 846 CB ASN A 51 -3.288 6.799 -8.078 1.00 11.21 C ATOM 847 CG ASN A 51 -2.139 6.743 -9.097 1.00 44.13 C ATOM 848 OD1 ASN A 51 -1.121 7.413 -8.946 1.00 74.22 O ATOM 849 ND2 ASN A 51 -2.279 5.931 -10.127 1.00 62.03 N ATOM 0 H ASN A 51 -4.821 6.732 -6.112 1.00 14.23 H new ATOM 0 HA ASN A 51 -3.325 4.716 -7.458 1.00 4.20 H new ATOM 0 HB2 ASN A 51 -4.237 6.705 -8.606 1.00 11.21 H new ATOM 0 HB3 ASN A 51 -3.288 7.776 -7.595 1.00 11.21 H new ATOM 0 HD21 ASN A 51 -1.533 5.850 -10.818 1.00 62.03 H new ATOM 0 HD22 ASN A 51 -3.133 5.384 -10.233 1.00 62.03 H new ATOM 856 N GLN A 52 -1.626 6.616 -5.323 1.00 64.43 N ATOM 857 CA GLN A 52 -0.334 6.810 -4.614 1.00 61.22 C ATOM 858 C GLN A 52 0.050 5.553 -3.798 1.00 14.05 C ATOM 859 O GLN A 52 1.229 5.178 -3.707 1.00 14.43 O ATOM 860 CB GLN A 52 -0.418 8.057 -3.690 1.00 14.40 C ATOM 861 CG GLN A 52 -0.917 9.339 -4.398 1.00 43.42 C ATOM 862 CD GLN A 52 -0.005 9.833 -5.532 1.00 45.40 C ATOM 863 OE1 GLN A 52 1.210 9.692 -5.480 1.00 4.21 O ATOM 864 NE2 GLN A 52 -0.582 10.410 -6.568 1.00 72.43 N ATOM 0 H GLN A 52 -2.367 7.237 -4.998 1.00 64.43 H new ATOM 0 HA GLN A 52 0.445 6.972 -5.359 1.00 61.22 H new ATOM 0 HB2 GLN A 52 -1.084 7.833 -2.856 1.00 14.40 H new ATOM 0 HB3 GLN A 52 0.568 8.249 -3.268 1.00 14.40 H new ATOM 0 HG2 GLN A 52 -1.912 9.152 -4.803 1.00 43.42 H new ATOM 0 HG3 GLN A 52 -1.018 10.133 -3.658 1.00 43.42 H new ATOM 0 HE21 GLN A 52 -1.596 10.518 -6.592 1.00 72.43 H new ATOM 0 HE22 GLN A 52 -0.014 10.748 -7.345 1.00 72.43 H new ATOM 873 N VAL A 53 -0.975 4.914 -3.221 1.00 24.40 N ATOM 874 CA VAL A 53 -0.844 3.615 -2.541 1.00 42.42 C ATOM 875 C VAL A 53 -0.634 2.470 -3.564 1.00 11.41 C ATOM 876 O VAL A 53 0.302 1.688 -3.437 1.00 71.10 O ATOM 877 CB VAL A 53 -2.115 3.314 -1.666 1.00 22.14 C ATOM 878 CG1 VAL A 53 -2.054 1.892 -1.047 1.00 23.22 C ATOM 879 CG2 VAL A 53 -2.303 4.406 -0.577 1.00 23.30 C ATOM 0 H VAL A 53 -1.925 5.284 -3.212 1.00 24.40 H new ATOM 0 HA VAL A 53 0.030 3.670 -1.892 1.00 42.42 H new ATOM 0 HB VAL A 53 -2.988 3.340 -2.318 1.00 22.14 H new ATOM 0 HG11 VAL A 53 -2.948 1.717 -0.448 1.00 23.22 H new ATOM 0 HG12 VAL A 53 -2.000 1.150 -1.844 1.00 23.22 H new ATOM 0 HG13 VAL A 53 -1.171 1.809 -0.413 1.00 23.22 H new ATOM 0 HG21 VAL A 53 -3.188 4.179 0.017 1.00 23.30 H new ATOM 0 HG22 VAL A 53 -1.427 4.428 0.071 1.00 23.30 H new ATOM 0 HG23 VAL A 53 -2.426 5.378 -1.054 1.00 23.30 H new ATOM 889 N SER A 54 -1.518 2.419 -4.583 1.00 51.23 N ATOM 890 CA SER A 54 -1.628 1.286 -5.547 1.00 44.23 C ATOM 891 C SER A 54 -0.331 1.045 -6.337 1.00 52.22 C ATOM 892 O SER A 54 0.145 -0.086 -6.409 1.00 62.52 O ATOM 893 CB SER A 54 -2.807 1.515 -6.530 1.00 52.44 C ATOM 894 OG SER A 54 -2.934 0.462 -7.486 1.00 34.11 O ATOM 0 H SER A 54 -2.186 3.168 -4.768 1.00 51.23 H new ATOM 0 HA SER A 54 -1.816 0.393 -4.951 1.00 44.23 H new ATOM 0 HB2 SER A 54 -3.735 1.602 -5.965 1.00 52.44 H new ATOM 0 HB3 SER A 54 -2.662 2.460 -7.053 1.00 52.44 H new ATOM 0 HG SER A 54 -3.212 -0.361 -7.032 1.00 34.11 H new ATOM 900 N GLU A 55 0.229 2.119 -6.913 1.00 51.32 N ATOM 901 CA GLU A 55 1.504 2.069 -7.667 1.00 51.50 C ATOM 902 C GLU A 55 2.658 1.497 -6.809 1.00 62.05 C ATOM 903 O GLU A 55 3.373 0.593 -7.234 1.00 1.24 O ATOM 904 CB GLU A 55 1.857 3.490 -8.180 1.00 54.54 C ATOM 905 CG GLU A 55 0.912 4.035 -9.272 1.00 41.51 C ATOM 906 CD GLU A 55 0.929 3.188 -10.556 1.00 42.43 C ATOM 907 OE1 GLU A 55 1.872 3.338 -11.367 1.00 14.32 O ATOM 908 OE2 GLU A 55 0.006 2.370 -10.770 1.00 42.52 O ATOM 0 H GLU A 55 -0.185 3.050 -6.873 1.00 51.32 H new ATOM 0 HA GLU A 55 1.373 1.397 -8.515 1.00 51.50 H new ATOM 0 HB2 GLU A 55 1.849 4.179 -7.335 1.00 54.54 H new ATOM 0 HB3 GLU A 55 2.874 3.478 -8.572 1.00 54.54 H new ATOM 0 HG2 GLU A 55 -0.105 4.072 -8.880 1.00 41.51 H new ATOM 0 HG3 GLU A 55 1.197 5.059 -9.514 1.00 41.51 H new ATOM 915 N ARG A 56 2.783 2.013 -5.579 1.00 4.45 N ATOM 916 CA ARG A 56 3.834 1.608 -4.622 1.00 74.20 C ATOM 917 C ARG A 56 3.605 0.191 -4.042 1.00 43.04 C ATOM 918 O ARG A 56 4.564 -0.497 -3.692 1.00 50.05 O ATOM 919 CB ARG A 56 3.917 2.667 -3.507 1.00 21.34 C ATOM 920 CG ARG A 56 4.474 4.026 -3.994 1.00 24.53 C ATOM 921 CD ARG A 56 6.004 4.019 -4.184 1.00 10.41 C ATOM 922 NE ARG A 56 6.711 3.731 -2.913 1.00 3.14 N ATOM 923 CZ ARG A 56 7.843 4.279 -2.507 1.00 43.54 C ATOM 924 NH1 ARG A 56 8.461 5.179 -3.210 1.00 41.32 N ATOM 925 NH2 ARG A 56 8.356 3.918 -1.377 1.00 33.55 N ATOM 0 H ARG A 56 2.155 2.729 -5.213 1.00 4.45 H new ATOM 0 HA ARG A 56 4.784 1.553 -5.154 1.00 74.20 H new ATOM 0 HB2 ARG A 56 2.923 2.819 -3.086 1.00 21.34 H new ATOM 0 HB3 ARG A 56 4.550 2.290 -2.704 1.00 21.34 H new ATOM 0 HG2 ARG A 56 3.998 4.290 -4.938 1.00 24.53 H new ATOM 0 HG3 ARG A 56 4.207 4.800 -3.275 1.00 24.53 H new ATOM 0 HD2 ARG A 56 6.275 3.271 -4.929 1.00 10.41 H new ATOM 0 HD3 ARG A 56 6.328 4.986 -4.570 1.00 10.41 H new ATOM 0 HE ARG A 56 6.283 3.044 -2.292 1.00 3.14 H new ATOM 0 HH11 ARG A 56 8.074 5.482 -4.104 1.00 41.32 H new ATOM 0 HH12 ARG A 56 9.333 5.583 -2.868 1.00 41.32 H new ATOM 0 HH21 ARG A 56 7.887 3.215 -0.806 1.00 33.55 H new ATOM 0 HH22 ARG A 56 9.229 4.336 -1.057 1.00 33.55 H new ATOM 939 N PHE A 57 2.334 -0.231 -3.968 1.00 24.14 N ATOM 940 CA PHE A 57 1.947 -1.607 -3.575 1.00 15.22 C ATOM 941 C PHE A 57 2.426 -2.592 -4.674 1.00 65.55 C ATOM 942 O PHE A 57 2.947 -3.673 -4.385 1.00 60.31 O ATOM 943 CB PHE A 57 0.394 -1.667 -3.394 1.00 65.03 C ATOM 944 CG PHE A 57 -0.197 -2.830 -2.573 1.00 52.13 C ATOM 945 CD1 PHE A 57 0.473 -4.044 -2.380 1.00 3.41 C ATOM 946 CD2 PHE A 57 -1.466 -2.696 -1.993 1.00 50.43 C ATOM 947 CE1 PHE A 57 -0.103 -5.064 -1.649 1.00 1.20 C ATOM 948 CE2 PHE A 57 -2.034 -3.721 -1.262 1.00 23.31 C ATOM 949 CZ PHE A 57 -1.355 -4.901 -1.092 1.00 43.25 C ATOM 0 H PHE A 57 1.537 0.370 -4.179 1.00 24.14 H new ATOM 0 HA PHE A 57 2.413 -1.888 -2.630 1.00 15.22 H new ATOM 0 HB2 PHE A 57 0.076 -0.734 -2.927 1.00 65.03 H new ATOM 0 HB3 PHE A 57 -0.056 -1.697 -4.386 1.00 65.03 H new ATOM 0 HD1 PHE A 57 1.454 -4.185 -2.809 1.00 3.41 H new ATOM 0 HD2 PHE A 57 -2.011 -1.772 -2.120 1.00 50.43 H new ATOM 0 HE1 PHE A 57 0.429 -5.994 -1.512 1.00 1.20 H new ATOM 0 HE2 PHE A 57 -3.013 -3.594 -0.824 1.00 23.31 H new ATOM 0 HZ PHE A 57 -1.801 -5.703 -0.522 1.00 43.25 H new ATOM 959 N GLN A 58 2.252 -2.172 -5.939 1.00 32.25 N ATOM 960 CA GLN A 58 2.722 -2.923 -7.119 1.00 61.20 C ATOM 961 C GLN A 58 4.268 -2.924 -7.217 1.00 45.21 C ATOM 962 O GLN A 58 4.841 -3.891 -7.706 1.00 63.24 O ATOM 963 CB GLN A 58 2.079 -2.333 -8.404 1.00 0.31 C ATOM 964 CG GLN A 58 0.543 -2.469 -8.457 1.00 72.12 C ATOM 965 CD GLN A 58 -0.093 -1.749 -9.656 1.00 62.43 C ATOM 966 OE1 GLN A 58 -0.447 -0.578 -9.574 1.00 14.25 O ATOM 967 NE2 GLN A 58 -0.243 -2.438 -10.772 1.00 72.24 N ATOM 0 H GLN A 58 1.780 -1.299 -6.174 1.00 32.25 H new ATOM 0 HA GLN A 58 2.411 -3.962 -7.013 1.00 61.20 H new ATOM 0 HB2 GLN A 58 2.343 -1.278 -8.478 1.00 0.31 H new ATOM 0 HB3 GLN A 58 2.508 -2.831 -9.274 1.00 0.31 H new ATOM 0 HG2 GLN A 58 0.281 -3.526 -8.497 1.00 72.12 H new ATOM 0 HG3 GLN A 58 0.118 -2.070 -7.536 1.00 72.12 H new ATOM 0 HE21 GLN A 58 0.060 -3.411 -10.815 1.00 72.24 H new ATOM 0 HE22 GLN A 58 -0.661 -1.997 -11.591 1.00 72.24 H new ATOM 976 N GLN A 59 4.937 -1.854 -6.709 1.00 51.44 N ATOM 977 CA GLN A 59 6.425 -1.780 -6.668 1.00 64.20 C ATOM 978 C GLN A 59 6.975 -2.837 -5.687 1.00 10.02 C ATOM 979 O GLN A 59 7.970 -3.510 -5.965 1.00 31.23 O ATOM 980 CB GLN A 59 6.937 -0.362 -6.250 1.00 13.41 C ATOM 981 CG GLN A 59 6.526 0.807 -7.173 1.00 71.13 C ATOM 982 CD GLN A 59 6.867 0.589 -8.645 1.00 72.14 C ATOM 983 OE1 GLN A 59 6.058 0.083 -9.413 1.00 3.42 O ATOM 984 NE2 GLN A 59 8.074 0.937 -9.045 1.00 12.03 N ATOM 0 H GLN A 59 4.472 -1.033 -6.323 1.00 51.44 H new ATOM 0 HA GLN A 59 6.788 -1.978 -7.677 1.00 64.20 H new ATOM 0 HB2 GLN A 59 6.575 -0.149 -5.244 1.00 13.41 H new ATOM 0 HB3 GLN A 59 8.025 -0.392 -6.197 1.00 13.41 H new ATOM 0 HG2 GLN A 59 5.452 0.969 -7.080 1.00 71.13 H new ATOM 0 HG3 GLN A 59 7.016 1.717 -6.829 1.00 71.13 H new ATOM 0 HE21 GLN A 59 8.729 1.357 -8.385 1.00 12.03 H new ATOM 0 HE22 GLN A 59 8.353 0.787 -10.014 1.00 12.03 H new ATOM 993 N LEU A 60 6.284 -2.962 -4.541 1.00 22.52 N ATOM 994 CA LEU A 60 6.559 -3.993 -3.518 1.00 14.42 C ATOM 995 C LEU A 60 6.411 -5.419 -4.110 1.00 51.33 C ATOM 996 O LEU A 60 7.261 -6.281 -3.889 1.00 41.12 O ATOM 997 CB LEU A 60 5.598 -3.775 -2.318 1.00 32.44 C ATOM 998 CG LEU A 60 5.845 -2.472 -1.479 1.00 31.24 C ATOM 999 CD1 LEU A 60 4.649 -2.154 -0.553 1.00 52.21 C ATOM 1000 CD2 LEU A 60 7.166 -2.567 -0.675 1.00 74.44 C ATOM 0 H LEU A 60 5.510 -2.345 -4.294 1.00 22.52 H new ATOM 0 HA LEU A 60 7.589 -3.900 -3.174 1.00 14.42 H new ATOM 0 HB2 LEU A 60 4.575 -3.755 -2.694 1.00 32.44 H new ATOM 0 HB3 LEU A 60 5.676 -4.635 -1.652 1.00 32.44 H new ATOM 0 HG LEU A 60 5.940 -1.645 -2.183 1.00 31.24 H new ATOM 0 HD11 LEU A 60 4.857 -1.245 0.011 1.00 52.21 H new ATOM 0 HD12 LEU A 60 3.751 -2.010 -1.154 1.00 52.21 H new ATOM 0 HD13 LEU A 60 4.493 -2.983 0.138 1.00 52.21 H new ATOM 0 HD21 LEU A 60 7.311 -1.650 -0.103 1.00 74.44 H new ATOM 0 HD22 LEU A 60 7.117 -3.416 0.007 1.00 74.44 H new ATOM 0 HD23 LEU A 60 8.001 -2.702 -1.362 1.00 74.44 H new ATOM 1012 N MET A 61 5.339 -5.632 -4.902 1.00 20.41 N ATOM 1013 CA MET A 61 5.085 -6.921 -5.604 1.00 53.03 C ATOM 1014 C MET A 61 6.157 -7.225 -6.685 1.00 63.11 C ATOM 1015 O MET A 61 6.443 -8.390 -6.970 1.00 64.32 O ATOM 1016 CB MET A 61 3.664 -6.923 -6.228 1.00 62.13 C ATOM 1017 CG MET A 61 2.537 -6.948 -5.201 1.00 52.32 C ATOM 1018 SD MET A 61 2.631 -8.420 -4.164 1.00 1.32 S ATOM 1019 CE MET A 61 1.135 -8.261 -3.206 1.00 34.21 C ATOM 0 H MET A 61 4.626 -4.924 -5.076 1.00 20.41 H new ATOM 0 HA MET A 61 5.150 -7.714 -4.859 1.00 53.03 H new ATOM 0 HB2 MET A 61 3.552 -6.038 -6.854 1.00 62.13 H new ATOM 0 HB3 MET A 61 3.566 -7.790 -6.881 1.00 62.13 H new ATOM 0 HG2 MET A 61 2.591 -6.056 -4.577 1.00 52.32 H new ATOM 0 HG3 MET A 61 1.575 -6.921 -5.713 1.00 52.32 H new ATOM 0 HE1 MET A 61 1.366 -8.380 -2.148 1.00 34.21 H new ATOM 0 HE2 MET A 61 0.699 -7.276 -3.374 1.00 34.21 H new ATOM 0 HE3 MET A 61 0.424 -9.029 -3.511 1.00 34.21 H new