USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 278 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 35 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 39 ASN : amide:sc= -0.0192 X(o=-0.019,f=0.36) USER MOD Set 2.1: A 7 CYS SG : rot 156:sc= 0.619 USER MOD Set 2.2: A 9 ASN :FLIP amide:sc= -0.0167 F(o=1.4,f=2.3) USER MOD Set 2.3: A 10 CYS SG : rot -18:sc= 1.3 USER MOD Set 2.4: A 28 CYS SG : rot -127:sc= 0.775 USER MOD Set 2.5: A 31 CYS SG : rot 89:sc= -0.342 USER MOD Single : A 5 THR OG1 : rot 21:sc= 0.701 USER MOD Single : A 6 CYS SG : rot 180:sc= -2.74 USER MOD Single : A 11 GLN :FLIP amide:sc=-0.00954 F(o=-1.2,f=-0.0095) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.148 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 140:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.18! C(o=-0.18!,f=-13!) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.009) USER MOD Single : A 29 ASN : amide:sc= -4.33! C(o=-4.3!,f=-9.5!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -132:sc= 0.501 (180deg=-0.00435) USER MOD Single : A 38 HIS : no HE2:sc= 1.02 K(o=1,f=-6.8!) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=-0.032) USER MOD ----------------------------------------------------------------- ATOM 359 N THR A 5 -3.042 -9.216 7.097 1.00 0.26 N ATOM 360 CA THR A 5 -4.358 -8.631 6.886 1.00 0.18 C ATOM 361 C THR A 5 -4.682 -8.589 5.396 1.00 0.14 C ATOM 362 O THR A 5 -3.976 -9.195 4.598 1.00 0.15 O ATOM 363 CB THR A 5 -4.386 -7.217 7.504 1.00 0.25 C ATOM 364 OG1 THR A 5 -3.530 -7.203 8.653 1.00 0.38 O ATOM 365 CG2 THR A 5 -5.800 -6.823 7.942 1.00 0.34 C ATOM 0 HA THR A 5 -5.118 -9.242 7.373 1.00 0.18 H new ATOM 0 HB THR A 5 -4.049 -6.505 6.750 1.00 0.25 H new ATOM 0 HG1 THR A 5 -2.892 -7.944 8.594 1.00 0.38 H new ATOM 0 HG21 THR A 5 -5.782 -5.822 8.372 1.00 0.34 H new ATOM 0 HG22 THR A 5 -6.465 -6.835 7.078 1.00 0.34 H new ATOM 0 HG23 THR A 5 -6.161 -7.532 8.687 1.00 0.34 H new ATOM 373 N CYS A 6 -5.773 -7.932 5.036 1.00 0.15 N ATOM 374 CA CYS A 6 -6.159 -7.763 3.638 1.00 0.14 C ATOM 375 C CYS A 6 -6.380 -6.280 3.337 1.00 0.13 C ATOM 376 O CYS A 6 -6.753 -5.519 4.230 1.00 0.15 O ATOM 377 CB CYS A 6 -7.445 -8.537 3.388 1.00 0.17 C ATOM 378 SG CYS A 6 -7.544 -10.143 4.218 1.00 0.86 S ATOM 0 H CYS A 6 -6.416 -7.501 5.700 1.00 0.15 H new ATOM 0 HA CYS A 6 -5.369 -8.139 2.988 1.00 0.14 H new ATOM 0 HB2 CYS A 6 -8.288 -7.926 3.710 1.00 0.17 H new ATOM 0 HB3 CYS A 6 -7.555 -8.692 2.315 1.00 0.17 H new ATOM 0 HG CYS A 6 -8.680 -10.708 3.935 1.00 0.86 H new ATOM 384 N CYS A 7 -6.152 -5.861 2.086 1.00 0.12 N ATOM 385 CA CYS A 7 -6.225 -4.432 1.757 1.00 0.11 C ATOM 386 C CYS A 7 -7.675 -3.975 1.536 1.00 0.10 C ATOM 387 O CYS A 7 -8.400 -4.582 0.750 1.00 0.10 O ATOM 388 CB CYS A 7 -5.366 -4.051 0.519 1.00 0.14 C ATOM 389 SG CYS A 7 -5.493 -2.269 0.146 1.00 0.21 S ATOM 0 H CYS A 7 -5.921 -6.473 1.303 1.00 0.12 H new ATOM 0 HA CYS A 7 -5.813 -3.912 2.622 1.00 0.11 H new ATOM 0 HB2 CYS A 7 -4.324 -4.313 0.702 1.00 0.14 H new ATOM 0 HB3 CYS A 7 -5.693 -4.630 -0.345 1.00 0.14 H new ATOM 0 HG CYS A 7 -4.440 -1.888 -0.514 1.00 0.21 H new ATOM 394 N ALA A 8 -8.069 -2.885 2.224 1.00 0.13 N ATOM 395 CA ALA A 8 -9.377 -2.217 2.060 1.00 0.17 C ATOM 396 C ALA A 8 -9.576 -1.623 0.660 1.00 0.21 C ATOM 397 O ALA A 8 -10.360 -0.691 0.468 1.00 0.31 O ATOM 398 CB ALA A 8 -9.527 -1.111 3.096 1.00 0.18 C ATOM 0 H ALA A 8 -7.477 -2.435 2.922 1.00 0.13 H new ATOM 0 HA ALA A 8 -10.139 -2.984 2.201 1.00 0.17 H new ATOM 0 HB1 ALA A 8 -10.493 -0.623 2.970 1.00 0.18 H new ATOM 0 HB2 ALA A 8 -9.465 -1.539 4.097 1.00 0.18 H new ATOM 0 HB3 ALA A 8 -8.730 -0.379 2.964 1.00 0.18 H new ATOM 404 N ASN A 9 -8.870 -2.166 -0.309 1.00 0.18 N ATOM 405 CA ASN A 9 -8.876 -1.638 -1.664 1.00 0.23 C ATOM 406 C ASN A 9 -8.411 -2.686 -2.676 1.00 0.24 C ATOM 407 O ASN A 9 -8.990 -2.806 -3.752 1.00 0.32 O ATOM 408 CB ASN A 9 -7.988 -0.390 -1.746 1.00 0.26 C ATOM 409 CG ASN A 9 -7.891 0.173 -3.158 1.00 0.38 C ATOM 410 OD1 ASN A 9 -6.865 -0.246 -3.882 1.00 0.53 O flip ATOM 411 ND2 ASN A 9 -8.716 0.978 -3.584 1.00 0.57 N flip ATOM 0 H ASN A 9 -8.275 -2.985 -0.184 1.00 0.18 H new ATOM 0 HA ASN A 9 -9.902 -1.367 -1.914 1.00 0.23 H new ATOM 0 HB2 ASN A 9 -8.384 0.377 -1.080 1.00 0.26 H new ATOM 0 HB3 ASN A 9 -6.988 -0.637 -1.389 1.00 0.26 H new ATOM 0 HD21 ASN A 9 -9.492 1.274 -2.992 1.00 0.57 H new ATOM 0 HD22 ASN A 9 -8.625 1.350 -4.529 1.00 0.57 H new ATOM 418 N CYS A 10 -7.361 -3.441 -2.345 1.00 0.21 N ATOM 419 CA CYS A 10 -6.816 -4.407 -3.296 1.00 0.28 C ATOM 420 C CYS A 10 -6.992 -5.844 -2.817 1.00 0.22 C ATOM 421 O CYS A 10 -6.660 -6.785 -3.532 1.00 0.31 O ATOM 422 CB CYS A 10 -5.339 -4.116 -3.559 1.00 0.52 C ATOM 423 SG CYS A 10 -4.964 -2.370 -3.659 1.00 0.76 S ATOM 0 H CYS A 10 -6.881 -3.403 -1.446 1.00 0.21 H new ATOM 0 HA CYS A 10 -7.376 -4.301 -4.225 1.00 0.28 H new ATOM 0 HB2 CYS A 10 -4.741 -4.563 -2.765 1.00 0.52 H new ATOM 0 HB3 CYS A 10 -5.042 -4.597 -4.491 1.00 0.52 H new ATOM 0 HG CYS A 10 -6.061 -1.701 -3.859 1.00 0.76 H new ATOM 428 N GLN A 11 -7.545 -5.988 -1.614 1.00 0.18 N ATOM 429 CA GLN A 11 -7.699 -7.269 -0.925 1.00 0.21 C ATOM 430 C GLN A 11 -6.477 -8.203 -0.997 1.00 0.26 C ATOM 431 O GLN A 11 -6.588 -9.381 -0.666 1.00 0.34 O ATOM 432 CB GLN A 11 -8.958 -7.957 -1.437 1.00 0.24 C ATOM 433 CG GLN A 11 -10.228 -7.316 -0.906 1.00 0.74 C ATOM 434 CD GLN A 11 -11.490 -7.860 -1.546 1.00 1.26 C ATOM 435 OE1 GLN A 11 -11.407 -8.233 -2.814 1.00 1.77 O flip ATOM 436 NE2 GLN A 11 -12.537 -7.924 -0.907 1.00 1.90 N flip ATOM 0 H GLN A 11 -7.907 -5.199 -1.078 1.00 0.18 H new ATOM 0 HA GLN A 11 -7.789 -7.042 0.137 1.00 0.21 H new ATOM 0 HB2 GLN A 11 -8.967 -7.926 -2.527 1.00 0.24 H new ATOM 0 HB3 GLN A 11 -8.937 -9.008 -1.148 1.00 0.24 H new ATOM 0 HG2 GLN A 11 -10.281 -7.470 0.172 1.00 0.74 H new ATOM 0 HG3 GLN A 11 -10.180 -6.240 -1.072 1.00 0.74 H new ATOM 0 HE21 GLN A 11 -12.558 -7.626 0.068 1.00 1.90 H new ATOM 0 HE22 GLN A 11 -13.385 -8.275 -1.352 1.00 1.90 H new ATOM 445 N THR A 12 -5.320 -7.686 -1.414 1.00 0.25 N ATOM 446 CA THR A 12 -4.081 -8.423 -1.298 1.00 0.26 C ATOM 447 C THR A 12 -3.775 -8.621 0.166 1.00 0.21 C ATOM 448 O THR A 12 -4.133 -7.792 1.005 1.00 0.19 O ATOM 449 CB THR A 12 -2.883 -7.718 -1.987 1.00 0.28 C ATOM 450 OG1 THR A 12 -1.796 -8.642 -2.129 1.00 0.33 O ATOM 451 CG2 THR A 12 -2.397 -6.510 -1.185 1.00 0.24 C ATOM 0 H THR A 12 -5.225 -6.761 -1.833 1.00 0.25 H new ATOM 0 HA THR A 12 -4.216 -9.376 -1.809 1.00 0.26 H new ATOM 0 HB THR A 12 -3.224 -7.371 -2.963 1.00 0.28 H new ATOM 0 HG1 THR A 12 -1.041 -8.195 -2.566 1.00 0.33 H new ATOM 0 HG21 THR A 12 -1.557 -6.044 -1.701 1.00 0.24 H new ATOM 0 HG22 THR A 12 -3.208 -5.788 -1.087 1.00 0.24 H new ATOM 0 HG23 THR A 12 -2.079 -6.835 -0.194 1.00 0.24 H new ATOM 459 N THR A 13 -3.146 -9.723 0.460 1.00 0.22 N ATOM 460 CA THR A 13 -2.810 -10.070 1.817 1.00 0.23 C ATOM 461 C THR A 13 -1.331 -10.373 1.907 1.00 0.26 C ATOM 462 O THR A 13 -0.862 -11.070 2.808 1.00 0.42 O ATOM 463 CB THR A 13 -3.646 -11.267 2.292 1.00 0.28 C ATOM 464 OG1 THR A 13 -3.530 -12.347 1.353 1.00 0.33 O ATOM 465 CG2 THR A 13 -5.105 -10.858 2.425 1.00 0.28 C ATOM 0 H THR A 13 -2.850 -10.410 -0.234 1.00 0.22 H new ATOM 0 HA THR A 13 -3.038 -9.228 2.470 1.00 0.23 H new ATOM 0 HB THR A 13 -3.276 -11.596 3.263 1.00 0.28 H new ATOM 0 HG1 THR A 13 -4.064 -13.108 1.662 1.00 0.33 H new ATOM 0 HG21 THR A 13 -5.693 -11.712 2.762 1.00 0.28 H new ATOM 0 HG22 THR A 13 -5.191 -10.049 3.150 1.00 0.28 H new ATOM 0 HG23 THR A 13 -5.478 -10.520 1.458 1.00 0.28 H new ATOM 473 N THR A 14 -0.599 -9.819 0.957 1.00 0.22 N ATOM 474 CA THR A 14 0.833 -10.038 0.888 1.00 0.26 C ATOM 475 C THR A 14 1.585 -8.712 0.714 1.00 0.23 C ATOM 476 O THR A 14 2.223 -8.451 -0.304 1.00 0.36 O ATOM 477 CB THR A 14 1.221 -11.074 -0.214 1.00 0.38 C ATOM 478 OG1 THR A 14 2.620 -11.373 -0.147 1.00 1.26 O ATOM 479 CG2 THR A 14 0.882 -10.603 -1.627 1.00 1.04 C ATOM 0 H THR A 14 -0.972 -9.215 0.224 1.00 0.22 H new ATOM 0 HA THR A 14 1.140 -10.472 1.840 1.00 0.26 H new ATOM 0 HB THR A 14 0.629 -11.966 -0.012 1.00 0.38 H new ATOM 0 HG1 THR A 14 2.849 -12.025 -0.842 1.00 1.26 H new ATOM 0 HG21 THR A 14 1.176 -11.368 -2.346 1.00 1.04 H new ATOM 0 HG22 THR A 14 -0.191 -10.426 -1.704 1.00 1.04 H new ATOM 0 HG23 THR A 14 1.418 -9.678 -1.841 1.00 1.04 H new ATOM 487 N THR A 15 1.508 -7.872 1.734 1.00 0.17 N ATOM 488 CA THR A 15 2.234 -6.608 1.732 1.00 0.17 C ATOM 489 C THR A 15 2.871 -6.388 3.102 1.00 0.20 C ATOM 490 O THR A 15 2.304 -6.758 4.133 1.00 0.26 O ATOM 491 CB THR A 15 1.358 -5.383 1.356 1.00 0.20 C ATOM 492 OG1 THR A 15 2.191 -4.244 1.107 1.00 0.40 O ATOM 493 CG2 THR A 15 0.373 -5.029 2.453 1.00 0.29 C ATOM 0 H THR A 15 0.952 -8.040 2.573 1.00 0.17 H new ATOM 0 HA THR A 15 2.996 -6.686 0.957 1.00 0.17 H new ATOM 0 HB THR A 15 0.797 -5.653 0.461 1.00 0.20 H new ATOM 0 HG1 THR A 15 1.843 -3.746 0.338 1.00 0.40 H new ATOM 0 HG21 THR A 15 -0.218 -4.166 2.146 1.00 0.29 H new ATOM 0 HG22 THR A 15 -0.288 -5.876 2.635 1.00 0.29 H new ATOM 0 HG23 THR A 15 0.917 -4.790 3.367 1.00 0.29 H new ATOM 501 N THR A 16 4.062 -5.820 3.109 1.00 0.25 N ATOM 502 CA THR A 16 4.839 -5.690 4.329 1.00 0.31 C ATOM 503 C THR A 16 4.438 -4.452 5.138 1.00 0.25 C ATOM 504 O THR A 16 4.852 -4.293 6.286 1.00 0.30 O ATOM 505 CB THR A 16 6.341 -5.616 3.989 1.00 0.43 C ATOM 506 OG1 THR A 16 6.646 -6.560 2.950 1.00 0.51 O ATOM 507 CG2 THR A 16 7.200 -5.921 5.209 1.00 0.54 C ATOM 0 H THR A 16 4.515 -5.439 2.279 1.00 0.25 H new ATOM 0 HA THR A 16 4.635 -6.569 4.940 1.00 0.31 H new ATOM 0 HB THR A 16 6.562 -4.602 3.655 1.00 0.43 H new ATOM 0 HG1 THR A 16 7.601 -6.511 2.733 1.00 0.51 H new ATOM 0 HG21 THR A 16 8.254 -5.861 4.936 1.00 0.54 H new ATOM 0 HG22 THR A 16 6.986 -5.196 5.995 1.00 0.54 H new ATOM 0 HG23 THR A 16 6.976 -6.925 5.570 1.00 0.54 H new ATOM 515 N LEU A 17 3.627 -3.579 4.554 1.00 0.21 N ATOM 516 CA LEU A 17 3.337 -2.293 5.214 1.00 0.21 C ATOM 517 C LEU A 17 1.845 -1.968 5.196 1.00 0.18 C ATOM 518 O LEU A 17 1.354 -1.315 4.276 1.00 0.29 O ATOM 519 CB LEU A 17 4.136 -1.160 4.554 1.00 0.35 C ATOM 520 CG LEU A 17 4.563 -0.021 5.483 1.00 0.45 C ATOM 521 CD1 LEU A 17 4.889 -0.542 6.873 1.00 0.79 C ATOM 522 CD2 LEU A 17 5.769 0.711 4.909 1.00 0.76 C ATOM 0 H LEU A 17 3.167 -3.721 3.655 1.00 0.21 H new ATOM 0 HA LEU A 17 3.642 -2.385 6.256 1.00 0.21 H new ATOM 0 HB2 LEU A 17 5.029 -1.588 4.099 1.00 0.35 H new ATOM 0 HB3 LEU A 17 3.537 -0.740 3.746 1.00 0.35 H new ATOM 0 HG LEU A 17 3.728 0.675 5.562 1.00 0.45 H new ATOM 0 HD11 LEU A 17 5.189 0.289 7.512 1.00 0.79 H new ATOM 0 HD12 LEU A 17 4.008 -1.025 7.296 1.00 0.79 H new ATOM 0 HD13 LEU A 17 5.703 -1.264 6.809 1.00 0.79 H new ATOM 0 HD21 LEU A 17 6.059 1.518 5.582 1.00 0.76 H new ATOM 0 HD22 LEU A 17 6.599 0.014 4.799 1.00 0.76 H new ATOM 0 HD23 LEU A 17 5.513 1.126 3.934 1.00 0.76 H new ATOM 534 N TRP A 18 1.128 -2.424 6.212 1.00 0.13 N ATOM 535 CA TRP A 18 -0.290 -2.125 6.338 1.00 0.11 C ATOM 536 C TRP A 18 -0.526 -0.778 7.026 1.00 0.12 C ATOM 537 O TRP A 18 -0.521 -0.689 8.254 1.00 0.18 O ATOM 538 CB TRP A 18 -1.019 -3.209 7.139 1.00 0.11 C ATOM 539 CG TRP A 18 -0.951 -4.569 6.535 1.00 0.10 C ATOM 540 CD1 TRP A 18 -0.120 -5.576 6.900 1.00 0.12 C ATOM 541 CD2 TRP A 18 -1.761 -5.086 5.469 1.00 0.08 C ATOM 542 NE1 TRP A 18 -0.356 -6.674 6.143 1.00 0.12 N ATOM 543 CE2 TRP A 18 -1.351 -6.408 5.258 1.00 0.09 C ATOM 544 CE3 TRP A 18 -2.788 -4.567 4.673 1.00 0.09 C ATOM 545 CZ2 TRP A 18 -1.918 -7.225 4.300 1.00 0.09 C ATOM 546 CZ3 TRP A 18 -3.363 -5.374 3.714 1.00 0.09 C ATOM 547 CH2 TRP A 18 -2.934 -6.688 3.530 1.00 0.08 C ATOM 0 H TRP A 18 1.506 -3.003 6.962 1.00 0.13 H new ATOM 0 HA TRP A 18 -0.685 -2.087 5.323 1.00 0.11 H new ATOM 0 HB2 TRP A 18 -0.596 -3.249 8.143 1.00 0.11 H new ATOM 0 HB3 TRP A 18 -2.066 -2.924 7.245 1.00 0.11 H new ATOM 0 HD1 TRP A 18 0.623 -5.512 7.681 1.00 0.12 H new ATOM 0 HE1 TRP A 18 0.137 -7.563 6.225 1.00 0.12 H new ATOM 0 HE3 TRP A 18 -3.125 -3.550 4.808 1.00 0.09 H new ATOM 0 HZ2 TRP A 18 -1.582 -8.242 4.158 1.00 0.09 H new ATOM 0 HZ3 TRP A 18 -4.158 -4.982 3.096 1.00 0.09 H new ATOM 0 HH2 TRP A 18 -3.404 -7.298 2.772 1.00 0.08 H new ATOM 558 N ARG A 19 -0.743 0.255 6.229 1.00 0.12 N ATOM 559 CA ARG A 19 -1.167 1.574 6.753 1.00 0.13 C ATOM 560 C ARG A 19 -2.695 1.613 6.889 1.00 0.13 C ATOM 561 O ARG A 19 -3.377 0.669 6.492 1.00 0.15 O ATOM 562 CB ARG A 19 -0.673 2.699 5.826 1.00 0.19 C ATOM 563 CG ARG A 19 0.325 2.207 4.791 1.00 0.28 C ATOM 564 CD ARG A 19 1.125 3.337 4.172 1.00 0.29 C ATOM 565 NE ARG A 19 1.845 4.127 5.177 1.00 0.61 N ATOM 566 CZ ARG A 19 2.709 3.629 6.072 1.00 1.00 C ATOM 567 NH1 ARG A 19 2.968 2.336 6.124 1.00 2.03 N ATOM 568 NH2 ARG A 19 3.324 4.438 6.911 1.00 1.09 N ATOM 0 H ARG A 19 -0.637 0.221 5.215 1.00 0.12 H new ATOM 0 HA ARG A 19 -0.726 1.726 7.738 1.00 0.13 H new ATOM 0 HB2 ARG A 19 -1.527 3.147 5.318 1.00 0.19 H new ATOM 0 HB3 ARG A 19 -0.212 3.483 6.426 1.00 0.19 H new ATOM 0 HG2 ARG A 19 1.007 1.497 5.258 1.00 0.28 H new ATOM 0 HG3 ARG A 19 -0.206 1.670 4.005 1.00 0.28 H new ATOM 0 HD2 ARG A 19 1.838 2.925 3.458 1.00 0.29 H new ATOM 0 HD3 ARG A 19 0.455 3.989 3.613 1.00 0.29 H new ATOM 0 HE ARG A 19 1.675 5.133 5.196 1.00 0.61 H new ATOM 0 HH11 ARG A 19 2.507 1.697 5.476 1.00 2.03 H new ATOM 0 HH12 ARG A 19 3.629 1.976 6.812 1.00 2.03 H new ATOM 0 HH21 ARG A 19 3.142 5.441 6.878 1.00 1.09 H new ATOM 0 HH22 ARG A 19 3.982 4.061 7.593 1.00 1.09 H new ATOM 582 N ARG A 20 -3.221 2.682 7.482 1.00 0.15 N ATOM 583 CA ARG A 20 -4.668 2.823 7.672 1.00 0.17 C ATOM 584 C ARG A 20 -5.241 3.895 6.737 1.00 0.19 C ATOM 585 O ARG A 20 -4.553 4.850 6.364 1.00 0.25 O ATOM 586 CB ARG A 20 -5.001 3.139 9.153 1.00 0.28 C ATOM 587 CG ARG A 20 -5.199 4.615 9.503 1.00 1.13 C ATOM 588 CD ARG A 20 -5.271 4.797 11.007 1.00 1.98 C ATOM 589 NE ARG A 20 -3.961 4.687 11.643 1.00 2.63 N ATOM 590 CZ ARG A 20 -3.780 4.547 12.957 1.00 3.24 C ATOM 591 NH1 ARG A 20 -4.826 4.447 13.772 1.00 3.59 N ATOM 592 NH2 ARG A 20 -2.552 4.497 13.453 1.00 3.90 N ATOM 0 H ARG A 20 -2.671 3.463 7.839 1.00 0.15 H new ATOM 0 HA ARG A 20 -5.137 1.873 7.418 1.00 0.17 H new ATOM 0 HB2 ARG A 20 -5.909 2.599 9.422 1.00 0.28 H new ATOM 0 HB3 ARG A 20 -4.198 2.744 9.776 1.00 0.28 H new ATOM 0 HG2 ARG A 20 -4.377 5.205 9.098 1.00 1.13 H new ATOM 0 HG3 ARG A 20 -6.114 4.985 9.041 1.00 1.13 H new ATOM 0 HD2 ARG A 20 -5.701 5.773 11.232 1.00 1.98 H new ATOM 0 HD3 ARG A 20 -5.941 4.048 11.429 1.00 1.98 H new ATOM 0 HE ARG A 20 -3.134 4.719 11.046 1.00 2.63 H new ATOM 0 HH11 ARG A 20 -5.773 4.477 13.393 1.00 3.59 H new ATOM 0 HH12 ARG A 20 -4.682 4.340 14.776 1.00 3.59 H new ATOM 0 HH21 ARG A 20 -1.747 4.566 12.830 1.00 3.90 H new ATOM 0 HH22 ARG A 20 -2.412 4.390 14.458 1.00 3.90 H new ATOM 606 N ASN A 21 -6.504 3.714 6.355 1.00 0.18 N ATOM 607 CA ASN A 21 -7.181 4.646 5.439 1.00 0.18 C ATOM 608 C ASN A 21 -8.043 5.623 6.242 1.00 0.17 C ATOM 609 O ASN A 21 -7.989 5.588 7.465 1.00 0.17 O ATOM 610 CB ASN A 21 -8.037 3.923 4.363 1.00 0.19 C ATOM 611 CG ASN A 21 -9.415 3.442 4.831 1.00 0.17 C ATOM 612 OD1 ASN A 21 -9.843 3.678 5.964 1.00 0.18 O ATOM 613 ND2 ASN A 21 -10.128 2.751 3.951 1.00 0.20 N ATOM 0 H ASN A 21 -7.083 2.933 6.662 1.00 0.18 H new ATOM 0 HA ASN A 21 -6.406 5.191 4.901 1.00 0.18 H new ATOM 0 HB2 ASN A 21 -8.175 4.599 3.519 1.00 0.19 H new ATOM 0 HB3 ASN A 21 -7.477 3.063 3.995 1.00 0.19 H new ATOM 0 HD21 ASN A 21 -11.052 2.402 4.205 1.00 0.20 H new ATOM 0 HD22 ASN A 21 -9.752 2.569 3.020 1.00 0.20 H new ATOM 620 N ALA A 22 -8.907 6.407 5.564 1.00 0.19 N ATOM 621 CA ALA A 22 -9.613 7.534 6.184 1.00 0.24 C ATOM 622 C ALA A 22 -10.381 7.156 7.453 1.00 0.26 C ATOM 623 O ALA A 22 -10.417 7.929 8.407 1.00 0.36 O ATOM 624 CB ALA A 22 -10.565 8.167 5.183 1.00 0.29 C ATOM 0 H ALA A 22 -9.130 6.273 4.578 1.00 0.19 H new ATOM 0 HA ALA A 22 -8.844 8.246 6.484 1.00 0.24 H new ATOM 0 HB1 ALA A 22 -11.084 9.002 5.653 1.00 0.29 H new ATOM 0 HB2 ALA A 22 -10.001 8.528 4.323 1.00 0.29 H new ATOM 0 HB3 ALA A 22 -11.293 7.426 4.855 1.00 0.29 H new ATOM 630 N ASN A 23 -10.980 5.970 7.480 1.00 0.25 N ATOM 631 CA ASN A 23 -11.767 5.561 8.635 1.00 0.33 C ATOM 632 C ASN A 23 -10.897 4.690 9.514 1.00 0.24 C ATOM 633 O ASN A 23 -11.265 4.292 10.621 1.00 0.35 O ATOM 634 CB ASN A 23 -13.016 4.802 8.213 1.00 0.51 C ATOM 635 CG ASN A 23 -14.107 4.866 9.254 1.00 0.85 C ATOM 636 OD1 ASN A 23 -14.134 4.080 10.202 1.00 1.16 O ATOM 637 ND2 ASN A 23 -15.028 5.789 9.071 1.00 1.61 N ATOM 0 H ASN A 23 -10.936 5.284 6.726 1.00 0.25 H new ATOM 0 HA ASN A 23 -12.095 6.446 9.180 1.00 0.33 H new ATOM 0 HB2 ASN A 23 -13.388 5.213 7.275 1.00 0.51 H new ATOM 0 HB3 ASN A 23 -12.758 3.760 8.024 1.00 0.51 H new ATOM 0 HD21 ASN A 23 -15.803 5.874 9.729 1.00 1.61 H new ATOM 0 HD22 ASN A 23 -14.966 6.419 8.272 1.00 1.61 H new ATOM 644 N GLY A 24 -9.727 4.408 8.984 1.00 0.17 N ATOM 645 CA GLY A 24 -8.743 3.631 9.680 1.00 0.20 C ATOM 646 C GLY A 24 -8.766 2.189 9.266 1.00 0.18 C ATOM 647 O GLY A 24 -8.484 1.297 10.060 1.00 0.22 O ATOM 0 H GLY A 24 -9.437 4.715 8.056 1.00 0.17 H new ATOM 0 HA2 GLY A 24 -7.753 4.046 9.490 1.00 0.20 H new ATOM 0 HA3 GLY A 24 -8.918 3.702 10.753 1.00 0.20 H new ATOM 651 N ASP A 25 -9.104 1.963 8.012 1.00 0.15 N ATOM 652 CA ASP A 25 -9.166 0.604 7.486 1.00 0.16 C ATOM 653 C ASP A 25 -7.809 0.235 6.917 1.00 0.16 C ATOM 654 O ASP A 25 -7.114 1.066 6.340 1.00 0.26 O ATOM 655 CB ASP A 25 -10.248 0.437 6.409 1.00 0.20 C ATOM 656 CG ASP A 25 -11.077 -0.828 6.572 1.00 0.63 C ATOM 657 OD1 ASP A 25 -10.698 -1.884 6.031 1.00 1.27 O ATOM 658 OD2 ASP A 25 -12.134 -0.762 7.239 1.00 0.71 O ATOM 0 H ASP A 25 -9.339 2.693 7.339 1.00 0.15 H new ATOM 0 HA ASP A 25 -9.433 -0.061 8.307 1.00 0.16 H new ATOM 0 HB2 ASP A 25 -10.911 1.302 6.434 1.00 0.20 H new ATOM 0 HB3 ASP A 25 -9.774 0.427 5.428 1.00 0.20 H new ATOM 663 N PRO A 26 -7.429 -1.016 7.108 1.00 0.11 N ATOM 664 CA PRO A 26 -6.125 -1.545 6.708 1.00 0.10 C ATOM 665 C PRO A 26 -5.917 -1.493 5.202 1.00 0.08 C ATOM 666 O PRO A 26 -6.777 -1.914 4.430 1.00 0.11 O ATOM 667 CB PRO A 26 -6.155 -3.002 7.195 1.00 0.14 C ATOM 668 CG PRO A 26 -7.604 -3.317 7.380 1.00 0.21 C ATOM 669 CD PRO A 26 -8.271 -2.014 7.740 1.00 0.21 C ATOM 0 HA PRO A 26 -5.307 -0.961 7.130 1.00 0.10 H new ATOM 0 HB2 PRO A 26 -5.695 -3.671 6.468 1.00 0.14 H new ATOM 0 HB3 PRO A 26 -5.603 -3.118 8.128 1.00 0.14 H new ATOM 0 HG2 PRO A 26 -8.032 -3.735 6.469 1.00 0.21 H new ATOM 0 HG3 PRO A 26 -7.745 -4.058 8.167 1.00 0.21 H new ATOM 0 HD2 PRO A 26 -9.294 -1.970 7.367 1.00 0.21 H new ATOM 0 HD3 PRO A 26 -8.319 -1.873 8.820 1.00 0.21 H new ATOM 677 N VAL A 27 -4.765 -1.003 4.785 1.00 0.07 N ATOM 678 CA VAL A 27 -4.486 -0.873 3.361 1.00 0.08 C ATOM 679 C VAL A 27 -3.076 -1.314 3.059 1.00 0.10 C ATOM 680 O VAL A 27 -2.186 -1.224 3.905 1.00 0.11 O ATOM 681 CB VAL A 27 -4.707 0.557 2.777 1.00 0.10 C ATOM 682 CG1 VAL A 27 -6.130 0.745 2.291 1.00 0.12 C ATOM 683 CG2 VAL A 27 -4.376 1.673 3.756 1.00 0.12 C ATOM 0 H VAL A 27 -4.014 -0.691 5.400 1.00 0.07 H new ATOM 0 HA VAL A 27 -5.215 -1.520 2.873 1.00 0.08 H new ATOM 0 HB VAL A 27 -4.012 0.627 1.941 1.00 0.10 H new ATOM 0 HG11 VAL A 27 -6.248 1.752 1.891 1.00 0.12 H new ATOM 0 HG12 VAL A 27 -6.347 0.016 1.510 1.00 0.12 H new ATOM 0 HG13 VAL A 27 -6.820 0.602 3.122 1.00 0.12 H new ATOM 0 HG21 VAL A 27 -4.553 2.638 3.281 1.00 0.12 H new ATOM 0 HG22 VAL A 27 -5.008 1.581 4.639 1.00 0.12 H new ATOM 0 HG23 VAL A 27 -3.329 1.600 4.050 1.00 0.12 H new ATOM 693 N CYS A 28 -2.885 -1.804 1.847 1.00 0.12 N ATOM 694 CA CYS A 28 -1.589 -2.239 1.399 1.00 0.15 C ATOM 695 C CYS A 28 -0.717 -0.987 1.261 1.00 0.13 C ATOM 696 O CYS A 28 -1.280 0.114 1.191 1.00 0.15 O ATOM 697 CB CYS A 28 -1.777 -2.971 0.061 1.00 0.19 C ATOM 698 SG CYS A 28 -2.027 -1.890 -1.358 1.00 0.22 S ATOM 0 H CYS A 28 -3.626 -1.908 1.153 1.00 0.12 H new ATOM 0 HA CYS A 28 -1.104 -2.926 2.093 1.00 0.15 H new ATOM 0 HB2 CYS A 28 -0.902 -3.594 -0.123 1.00 0.19 H new ATOM 0 HB3 CYS A 28 -2.633 -3.641 0.146 1.00 0.19 H new ATOM 0 HG CYS A 28 -3.100 -2.253 -1.996 1.00 0.22 H new ATOM 703 N ASN A 29 0.617 -1.105 1.219 1.00 0.13 N ATOM 704 CA ASN A 29 1.441 0.092 1.315 1.00 0.17 C ATOM 705 C ASN A 29 1.093 1.116 0.250 1.00 0.15 C ATOM 706 O ASN A 29 0.944 2.290 0.566 1.00 0.16 O ATOM 707 CB ASN A 29 2.946 -0.185 1.296 1.00 0.27 C ATOM 708 CG ASN A 29 3.683 1.116 1.593 1.00 0.70 C ATOM 709 OD1 ASN A 29 3.987 1.396 2.741 1.00 1.52 O ATOM 710 ND2 ASN A 29 3.931 1.962 0.597 1.00 0.40 N ATOM 0 H ASN A 29 1.127 -1.983 1.123 1.00 0.13 H new ATOM 0 HA ASN A 29 1.204 0.505 2.296 1.00 0.17 H new ATOM 0 HB2 ASN A 29 3.201 -0.942 2.038 1.00 0.27 H new ATOM 0 HB3 ASN A 29 3.246 -0.577 0.324 1.00 0.27 H new ATOM 0 HD21 ASN A 29 4.381 2.857 0.788 1.00 0.40 H new ATOM 0 HD22 ASN A 29 3.672 1.715 -0.358 1.00 0.40 H new ATOM 717 N ALA A 30 0.948 0.674 -0.989 1.00 0.17 N ATOM 718 CA ALA A 30 0.572 1.570 -2.081 1.00 0.18 C ATOM 719 C ALA A 30 -0.611 2.446 -1.715 1.00 0.20 C ATOM 720 O ALA A 30 -0.585 3.635 -1.947 1.00 0.19 O ATOM 721 CB ALA A 30 0.246 0.809 -3.341 1.00 0.21 C ATOM 0 H ALA A 30 1.084 -0.298 -1.268 1.00 0.17 H new ATOM 0 HA ALA A 30 1.440 2.205 -2.260 1.00 0.18 H new ATOM 0 HB1 ALA A 30 -0.029 1.510 -4.129 1.00 0.21 H new ATOM 0 HB2 ALA A 30 1.117 0.234 -3.655 1.00 0.21 H new ATOM 0 HB3 ALA A 30 -0.587 0.132 -3.152 1.00 0.21 H new ATOM 727 N CYS A 31 -1.633 1.856 -1.126 1.00 0.26 N ATOM 728 CA CYS A 31 -2.847 2.595 -0.789 1.00 0.30 C ATOM 729 C CYS A 31 -2.619 3.613 0.314 1.00 0.32 C ATOM 730 O CYS A 31 -3.056 4.758 0.195 1.00 0.41 O ATOM 731 CB CYS A 31 -3.968 1.650 -0.434 1.00 0.34 C ATOM 732 SG CYS A 31 -4.614 0.756 -1.853 1.00 0.39 S ATOM 0 H CYS A 31 -1.653 0.869 -0.869 1.00 0.26 H new ATOM 0 HA CYS A 31 -3.136 3.156 -1.677 1.00 0.30 H new ATOM 0 HB2 CYS A 31 -3.611 0.934 0.307 1.00 0.34 H new ATOM 0 HB3 CYS A 31 -4.777 2.214 0.031 1.00 0.34 H new ATOM 0 HG CYS A 31 -3.934 -0.339 -2.023 1.00 0.39 H new ATOM 737 N GLY A 32 -1.928 3.223 1.370 1.00 0.28 N ATOM 738 CA GLY A 32 -1.646 4.181 2.420 1.00 0.29 C ATOM 739 C GLY A 32 -0.591 5.183 1.995 1.00 0.30 C ATOM 740 O GLY A 32 -0.566 6.298 2.483 1.00 0.46 O ATOM 0 H GLY A 32 -1.563 2.283 1.521 1.00 0.28 H new ATOM 0 HA2 GLY A 32 -2.562 4.708 2.688 1.00 0.29 H new ATOM 0 HA3 GLY A 32 -1.309 3.654 3.313 1.00 0.29 H new ATOM 744 N LEU A 33 0.288 4.785 1.089 1.00 0.19 N ATOM 745 CA LEU A 33 1.266 5.707 0.522 1.00 0.16 C ATOM 746 C LEU A 33 0.553 6.665 -0.402 1.00 0.14 C ATOM 747 O LEU A 33 0.774 7.875 -0.367 1.00 0.15 O ATOM 748 CB LEU A 33 2.361 4.951 -0.248 1.00 0.16 C ATOM 749 CG LEU A 33 3.522 5.792 -0.770 1.00 0.19 C ATOM 750 CD1 LEU A 33 4.830 5.025 -0.657 1.00 0.48 C ATOM 751 CD2 LEU A 33 3.280 6.151 -2.217 1.00 0.54 C ATOM 0 H LEU A 33 0.346 3.832 0.729 1.00 0.19 H new ATOM 0 HA LEU A 33 1.748 6.255 1.332 1.00 0.16 H new ATOM 0 HB2 LEU A 33 2.765 4.176 0.404 1.00 0.16 H new ATOM 0 HB3 LEU A 33 1.897 4.445 -1.095 1.00 0.16 H new ATOM 0 HG LEU A 33 3.590 6.699 -0.169 1.00 0.19 H new ATOM 0 HD11 LEU A 33 5.647 5.641 -1.034 1.00 0.48 H new ATOM 0 HD12 LEU A 33 5.016 4.775 0.388 1.00 0.48 H new ATOM 0 HD13 LEU A 33 4.766 4.108 -1.243 1.00 0.48 H new ATOM 0 HD21 LEU A 33 4.111 6.752 -2.587 1.00 0.54 H new ATOM 0 HD22 LEU A 33 3.199 5.240 -2.809 1.00 0.54 H new ATOM 0 HD23 LEU A 33 2.355 6.721 -2.301 1.00 0.54 H new ATOM 763 N TYR A 34 -0.341 6.117 -1.207 1.00 0.14 N ATOM 764 CA TYR A 34 -0.968 6.874 -2.239 1.00 0.16 C ATOM 765 C TYR A 34 -1.975 7.856 -1.682 1.00 0.13 C ATOM 766 O TYR A 34 -1.969 9.025 -2.055 1.00 0.15 O ATOM 767 CB TYR A 34 -1.630 5.920 -3.218 1.00 0.24 C ATOM 768 CG TYR A 34 -2.273 6.538 -4.420 1.00 0.25 C ATOM 769 CD1 TYR A 34 -3.571 6.998 -4.346 1.00 0.26 C ATOM 770 CD2 TYR A 34 -1.570 6.716 -5.597 1.00 0.30 C ATOM 771 CE1 TYR A 34 -4.164 7.627 -5.413 1.00 0.32 C ATOM 772 CE2 TYR A 34 -2.161 7.339 -6.682 1.00 0.35 C ATOM 773 CZ TYR A 34 -3.467 7.559 -6.698 1.00 0.36 C ATOM 774 OH TYR A 34 -4.044 8.426 -7.653 1.00 0.44 O ATOM 0 H TYR A 34 -0.640 5.143 -1.153 1.00 0.14 H new ATOM 0 HA TYR A 34 -0.207 7.461 -2.754 1.00 0.16 H new ATOM 0 HB2 TYR A 34 -0.880 5.208 -3.561 1.00 0.24 H new ATOM 0 HB3 TYR A 34 -2.388 5.351 -2.680 1.00 0.24 H new ATOM 0 HD1 TYR A 34 -4.131 6.861 -3.433 1.00 0.26 H new ATOM 0 HD2 TYR A 34 -0.551 6.366 -5.670 1.00 0.30 H new ATOM 0 HE1 TYR A 34 -5.104 8.149 -5.308 1.00 0.32 H new ATOM 0 HE2 TYR A 34 -1.554 7.648 -7.520 1.00 0.35 H new ATOM 0 HH TYR A 34 -3.553 8.355 -8.498 1.00 0.44 H new ATOM 784 N TYR A 35 -2.851 7.388 -0.805 1.00 0.14 N ATOM 785 CA TYR A 35 -3.822 8.282 -0.180 1.00 0.17 C ATOM 786 C TYR A 35 -3.112 9.396 0.578 1.00 0.16 C ATOM 787 O TYR A 35 -3.611 10.515 0.665 1.00 0.20 O ATOM 788 CB TYR A 35 -4.764 7.526 0.761 1.00 0.24 C ATOM 789 CG TYR A 35 -5.928 8.354 1.253 1.00 0.30 C ATOM 790 CD1 TYR A 35 -7.207 8.132 0.784 1.00 0.35 C ATOM 791 CD2 TYR A 35 -5.741 9.363 2.178 1.00 0.50 C ATOM 792 CE1 TYR A 35 -8.268 8.886 1.218 1.00 0.42 C ATOM 793 CE2 TYR A 35 -6.789 10.123 2.621 1.00 0.57 C ATOM 794 CZ TYR A 35 -8.058 9.885 2.142 1.00 0.45 C ATOM 795 OH TYR A 35 -9.110 10.651 2.580 1.00 0.57 O ATOM 0 H TYR A 35 -2.912 6.413 -0.512 1.00 0.14 H new ATOM 0 HA TYR A 35 -4.423 8.718 -0.978 1.00 0.17 H new ATOM 0 HB2 TYR A 35 -5.148 6.646 0.245 1.00 0.24 H new ATOM 0 HB3 TYR A 35 -4.195 7.169 1.620 1.00 0.24 H new ATOM 0 HD1 TYR A 35 -7.376 7.348 0.060 1.00 0.35 H new ATOM 0 HD2 TYR A 35 -4.749 9.556 2.559 1.00 0.50 H new ATOM 0 HE1 TYR A 35 -9.261 8.697 0.838 1.00 0.42 H new ATOM 0 HE2 TYR A 35 -6.621 10.907 3.344 1.00 0.57 H new ATOM 0 HH TYR A 35 -8.787 11.309 3.231 1.00 0.57 H new ATOM 805 N LYS A 36 -1.923 9.117 1.074 1.00 0.15 N ATOM 806 CA LYS A 36 -1.209 10.093 1.870 1.00 0.21 C ATOM 807 C LYS A 36 -0.711 11.196 0.976 1.00 0.22 C ATOM 808 O LYS A 36 -0.483 12.331 1.396 1.00 0.32 O ATOM 809 CB LYS A 36 -0.034 9.447 2.562 1.00 0.28 C ATOM 810 CG LYS A 36 -0.338 8.924 3.956 1.00 0.38 C ATOM 811 CD LYS A 36 -1.743 8.336 4.126 1.00 0.50 C ATOM 812 CE LYS A 36 -2.007 7.960 5.580 1.00 0.84 C ATOM 813 NZ LYS A 36 -3.392 7.455 5.796 1.00 1.23 N ATOM 0 H LYS A 36 -1.435 8.231 0.941 1.00 0.15 H new ATOM 0 HA LYS A 36 -1.886 10.498 2.622 1.00 0.21 H new ATOM 0 HB2 LYS A 36 0.325 8.622 1.948 1.00 0.28 H new ATOM 0 HB3 LYS A 36 0.777 10.172 2.628 1.00 0.28 H new ATOM 0 HG2 LYS A 36 0.395 8.158 4.210 1.00 0.38 H new ATOM 0 HG3 LYS A 36 -0.210 9.737 4.670 1.00 0.38 H new ATOM 0 HD2 LYS A 36 -2.487 9.060 3.793 1.00 0.50 H new ATOM 0 HD3 LYS A 36 -1.851 7.455 3.494 1.00 0.50 H new ATOM 0 HE2 LYS A 36 -1.293 7.197 5.890 1.00 0.84 H new ATOM 0 HE3 LYS A 36 -1.838 8.831 6.214 1.00 0.84 H new ATOM 0 HZ1 LYS A 36 -3.812 7.934 6.618 1.00 1.23 H new ATOM 0 HZ2 LYS A 36 -3.968 7.649 4.952 1.00 1.23 H new ATOM 0 HZ3 LYS A 36 -3.365 6.430 5.969 1.00 1.23 H new ATOM 827 N LEU A 37 -0.573 10.831 -0.269 1.00 0.20 N ATOM 828 CA LEU A 37 -0.024 11.709 -1.273 1.00 0.24 C ATOM 829 C LEU A 37 -1.146 12.395 -2.043 1.00 0.25 C ATOM 830 O LEU A 37 -1.040 13.558 -2.419 1.00 0.31 O ATOM 831 CB LEU A 37 0.871 10.910 -2.246 1.00 0.29 C ATOM 832 CG LEU A 37 2.362 10.847 -1.914 1.00 0.49 C ATOM 833 CD1 LEU A 37 2.609 10.572 -0.445 1.00 1.19 C ATOM 834 CD2 LEU A 37 3.049 9.774 -2.749 1.00 0.67 C ATOM 0 H LEU A 37 -0.839 9.911 -0.621 1.00 0.20 H new ATOM 0 HA LEU A 37 0.581 12.469 -0.779 1.00 0.24 H new ATOM 0 HB2 LEU A 37 0.491 9.890 -2.298 1.00 0.29 H new ATOM 0 HB3 LEU A 37 0.762 11.342 -3.241 1.00 0.29 H new ATOM 0 HG LEU A 37 2.780 11.825 -2.151 1.00 0.49 H new ATOM 0 HD11 LEU A 37 3.682 10.536 -0.257 1.00 1.19 H new ATOM 0 HD12 LEU A 37 2.162 11.365 0.154 1.00 1.19 H new ATOM 0 HD13 LEU A 37 2.161 9.616 -0.173 1.00 1.19 H new ATOM 0 HD21 LEU A 37 4.110 9.743 -2.500 1.00 0.67 H new ATOM 0 HD22 LEU A 37 2.598 8.804 -2.538 1.00 0.67 H new ATOM 0 HD23 LEU A 37 2.932 10.006 -3.808 1.00 0.67 H new ATOM 846 N HIS A 38 -2.218 11.648 -2.285 1.00 0.23 N ATOM 847 CA HIS A 38 -3.250 12.066 -3.227 1.00 0.28 C ATOM 848 C HIS A 38 -4.655 12.170 -2.627 1.00 0.30 C ATOM 849 O HIS A 38 -5.598 12.512 -3.339 1.00 0.37 O ATOM 850 CB HIS A 38 -3.247 11.091 -4.395 1.00 0.29 C ATOM 851 CG HIS A 38 -1.934 11.087 -5.110 1.00 0.35 C ATOM 852 ND1 HIS A 38 -1.369 9.961 -5.662 1.00 1.00 N ATOM 853 CD2 HIS A 38 -1.050 12.085 -5.311 1.00 1.02 C ATOM 854 CE1 HIS A 38 -0.191 10.268 -6.168 1.00 0.77 C ATOM 855 NE2 HIS A 38 0.023 11.551 -5.971 1.00 0.69 N ATOM 0 H HIS A 38 -2.395 10.747 -1.840 1.00 0.23 H new ATOM 0 HA HIS A 38 -3.005 13.079 -3.545 1.00 0.28 H new ATOM 0 HB2 HIS A 38 -3.466 10.087 -4.031 1.00 0.29 H new ATOM 0 HB3 HIS A 38 -4.041 11.357 -5.093 1.00 0.29 H new ATOM 0 HD1 HIS A 38 -1.795 9.034 -5.677 1.00 1.00 H new ATOM 0 HD2 HIS A 38 -1.167 13.115 -5.007 1.00 1.02 H new ATOM 0 HE1 HIS A 38 0.483 9.583 -6.660 1.00 0.77 H new ATOM 864 N ASN A 39 -4.794 11.866 -1.335 1.00 0.26 N ATOM 865 CA ASN A 39 -6.089 11.991 -0.628 1.00 0.30 C ATOM 866 C ASN A 39 -7.159 11.069 -1.208 1.00 0.32 C ATOM 867 O ASN A 39 -8.353 11.340 -1.083 1.00 0.40 O ATOM 868 CB ASN A 39 -6.573 13.425 -0.715 1.00 0.39 C ATOM 869 CG ASN A 39 -7.163 13.971 0.581 1.00 1.01 C ATOM 870 OD1 ASN A 39 -7.104 15.177 0.826 1.00 1.57 O ATOM 871 ND2 ASN A 39 -7.730 13.112 1.424 1.00 1.87 N ATOM 0 H ASN A 39 -4.030 11.530 -0.749 1.00 0.26 H new ATOM 0 HA ASN A 39 -5.924 11.699 0.409 1.00 0.30 H new ATOM 0 HB2 ASN A 39 -5.739 14.059 -1.016 1.00 0.39 H new ATOM 0 HB3 ASN A 39 -7.326 13.494 -1.500 1.00 0.39 H new ATOM 0 HD21 ASN A 39 -8.131 13.447 2.300 1.00 1.87 H new ATOM 0 HD22 ASN A 39 -7.764 12.119 1.194 1.00 1.87 H new ATOM 878 N VAL A 40 -6.729 9.975 -1.811 1.00 0.30 N ATOM 879 CA VAL A 40 -7.645 9.019 -2.433 1.00 0.38 C ATOM 880 C VAL A 40 -7.027 7.634 -2.442 1.00 0.37 C ATOM 881 O VAL A 40 -5.819 7.491 -2.255 1.00 0.30 O ATOM 882 CB VAL A 40 -8.048 9.387 -3.886 1.00 0.45 C ATOM 883 CG1 VAL A 40 -9.150 10.425 -3.907 1.00 0.59 C ATOM 884 CG2 VAL A 40 -6.862 9.889 -4.690 1.00 0.42 C ATOM 0 H VAL A 40 -5.744 9.720 -1.886 1.00 0.30 H new ATOM 0 HA VAL A 40 -8.551 9.045 -1.828 1.00 0.38 H new ATOM 0 HB VAL A 40 -8.416 8.471 -4.348 1.00 0.45 H new ATOM 0 HG11 VAL A 40 -9.409 10.660 -4.939 1.00 0.59 H new ATOM 0 HG12 VAL A 40 -10.028 10.034 -3.393 1.00 0.59 H new ATOM 0 HG13 VAL A 40 -8.808 11.329 -3.404 1.00 0.59 H new ATOM 0 HG21 VAL A 40 -7.186 10.136 -5.701 1.00 0.42 H new ATOM 0 HG22 VAL A 40 -6.450 10.779 -4.214 1.00 0.42 H new ATOM 0 HG23 VAL A 40 -6.097 9.113 -4.733 1.00 0.42 H new ATOM 894 N ASN A 41 -7.855 6.623 -2.661 1.00 0.50 N ATOM 895 CA ASN A 41 -7.387 5.244 -2.679 1.00 0.55 C ATOM 896 C ASN A 41 -6.534 4.987 -3.905 1.00 0.44 C ATOM 897 O ASN A 41 -6.588 5.746 -4.871 1.00 0.43 O ATOM 898 CB ASN A 41 -8.559 4.263 -2.646 1.00 0.78 C ATOM 899 CG ASN A 41 -9.014 3.947 -1.235 1.00 1.16 C ATOM 900 OD1 ASN A 41 -8.526 3.005 -0.609 1.00 1.73 O ATOM 901 ND2 ASN A 41 -9.952 4.729 -0.732 1.00 1.16 N ATOM 0 H ASN A 41 -8.855 6.731 -2.829 1.00 0.50 H new ATOM 0 HA ASN A 41 -6.782 5.088 -1.786 1.00 0.55 H new ATOM 0 HB2 ASN A 41 -9.394 4.681 -3.208 1.00 0.78 H new ATOM 0 HB3 ASN A 41 -8.269 3.339 -3.146 1.00 0.78 H new ATOM 0 HD21 ASN A 41 -10.301 4.564 0.212 1.00 1.16 H new ATOM 0 HD22 ASN A 41 -10.327 5.498 -1.288 1.00 1.16 H new ATOM 908 N ARG A 42 -5.764 3.909 -3.871 1.00 0.46 N ATOM 909 CA ARG A 42 -4.813 3.610 -4.930 1.00 0.39 C ATOM 910 C ARG A 42 -5.416 2.590 -5.877 1.00 0.45 C ATOM 911 O ARG A 42 -5.449 1.402 -5.568 1.00 0.51 O ATOM 912 CB ARG A 42 -3.518 3.077 -4.321 1.00 0.48 C ATOM 913 CG ARG A 42 -2.261 3.337 -5.150 1.00 1.13 C ATOM 914 CD ARG A 42 -2.349 2.815 -6.574 1.00 1.57 C ATOM 915 NE ARG A 42 -1.170 3.200 -7.350 1.00 2.08 N ATOM 916 CZ ARG A 42 -1.070 3.093 -8.674 1.00 2.71 C ATOM 917 NH1 ARG A 42 -2.064 2.582 -9.387 1.00 3.32 N ATOM 918 NH2 ARG A 42 0.036 3.491 -9.287 1.00 3.14 N ATOM 0 H ARG A 42 -5.780 3.223 -3.116 1.00 0.46 H new ATOM 0 HA ARG A 42 -4.587 4.518 -5.489 1.00 0.39 H new ATOM 0 HB2 ARG A 42 -3.385 3.526 -3.337 1.00 0.48 H new ATOM 0 HB3 ARG A 42 -3.620 2.002 -4.170 1.00 0.48 H new ATOM 0 HG2 ARG A 42 -2.070 4.410 -5.177 1.00 1.13 H new ATOM 0 HG3 ARG A 42 -1.408 2.874 -4.655 1.00 1.13 H new ATOM 0 HD2 ARG A 42 -2.441 1.729 -6.561 1.00 1.57 H new ATOM 0 HD3 ARG A 42 -3.247 3.206 -7.053 1.00 1.57 H new ATOM 0 HE ARG A 42 -0.369 3.576 -6.842 1.00 2.08 H new ATOM 0 HH11 ARG A 42 -2.915 2.266 -8.922 1.00 3.32 H new ATOM 0 HH12 ARG A 42 -1.977 2.504 -10.400 1.00 3.32 H new ATOM 0 HH21 ARG A 42 0.808 3.878 -8.745 1.00 3.14 H new ATOM 0 HH22 ARG A 42 0.115 3.410 -10.301 1.00 3.14 H new