USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=15 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 7 CYS SG : rot 154:sc= 1.24 USER MOD Set 1.2: A 9 ASN : amide:sc= 0.137 X(o=4.2,f=4.3) USER MOD Set 1.3: A 10 CYS SG : rot -58:sc= 0.987 USER MOD Set 1.4: A 28 CYS SG : rot -133:sc= 1.36 USER MOD Set 1.5: A 31 CYS SG : rot 93:sc= 0.474 USER MOD Single : A 5 THR OG1 : rot 29:sc= 0.783 USER MOD Single : A 6 CYS SG : rot 180:sc= 0.0153 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.239 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 -80:sc= -1.87! USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.474 K(o=0.47,f=-15!) USER MOD Single : A 23 ASN : amide:sc= -0.0148 X(o=-0.015,f=-0.45) USER MOD Single : A 29 ASN : amide:sc= -5.74! C(o=-5.7!,f=-8.1!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= -0.453 USER MOD Single : A 36 LYS NZ :NH3+ 154:sc= -0.0748 (180deg=-0.45) USER MOD Single : A 38 HIS : no HE2:sc= 1.29 K(o=1.3,f=-5.3!) USER MOD Single : A 39 ASN : amide:sc= -0.385 K(o=-0.38,f=-2.8!) USER MOD Single : A 41 ASN : amide:sc= -0.527 X(o=-0.53,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 359 N THR A 5 -3.134 -9.486 7.221 1.00 0.26 N ATOM 360 CA THR A 5 -4.387 -8.777 7.028 1.00 0.18 C ATOM 361 C THR A 5 -4.720 -8.668 5.543 1.00 0.14 C ATOM 362 O THR A 5 -4.016 -9.233 4.710 1.00 0.15 O ATOM 363 CB THR A 5 -4.268 -7.378 7.663 1.00 0.25 C ATOM 364 OG1 THR A 5 -3.367 -7.462 8.769 1.00 0.38 O ATOM 365 CG2 THR A 5 -5.619 -6.858 8.166 1.00 0.34 C ATOM 0 HA THR A 5 -5.196 -9.328 7.508 1.00 0.18 H new ATOM 0 HB THR A 5 -3.906 -6.686 6.902 1.00 0.25 H new ATOM 0 HG1 THR A 5 -2.717 -8.177 8.608 1.00 0.38 H new ATOM 0 HG21 THR A 5 -5.487 -5.869 8.606 1.00 0.34 H new ATOM 0 HG22 THR A 5 -6.318 -6.794 7.332 1.00 0.34 H new ATOM 0 HG23 THR A 5 -6.014 -7.540 8.919 1.00 0.34 H new ATOM 373 N CYS A 6 -5.808 -7.977 5.225 1.00 0.15 N ATOM 374 CA CYS A 6 -6.207 -7.761 3.842 1.00 0.14 C ATOM 375 C CYS A 6 -6.388 -6.286 3.542 1.00 0.13 C ATOM 376 O CYS A 6 -6.721 -5.496 4.427 1.00 0.15 O ATOM 377 CB CYS A 6 -7.499 -8.511 3.553 1.00 0.17 C ATOM 378 SG CYS A 6 -8.515 -8.816 5.020 1.00 0.86 S ATOM 0 H CYS A 6 -6.433 -7.555 5.912 1.00 0.15 H new ATOM 0 HA CYS A 6 -5.413 -8.140 3.199 1.00 0.14 H new ATOM 0 HB2 CYS A 6 -8.084 -7.942 2.830 1.00 0.17 H new ATOM 0 HB3 CYS A 6 -7.257 -9.466 3.086 1.00 0.17 H new ATOM 0 HG CYS A 6 -9.593 -9.456 4.676 1.00 0.86 H new ATOM 384 N CYS A 7 -6.169 -5.919 2.285 1.00 0.12 N ATOM 385 CA CYS A 7 -6.188 -4.520 1.907 1.00 0.11 C ATOM 386 C CYS A 7 -7.623 -4.024 1.678 1.00 0.10 C ATOM 387 O CYS A 7 -8.349 -4.577 0.850 1.00 0.10 O ATOM 388 CB CYS A 7 -5.308 -4.282 0.674 1.00 0.14 C ATOM 389 SG CYS A 7 -5.092 -2.541 0.278 1.00 0.21 S ATOM 0 H CYS A 7 -5.978 -6.567 1.520 1.00 0.12 H new ATOM 0 HA CYS A 7 -5.774 -3.940 2.732 1.00 0.11 H new ATOM 0 HB2 CYS A 7 -4.330 -4.733 0.842 1.00 0.14 H new ATOM 0 HB3 CYS A 7 -5.750 -4.790 -0.183 1.00 0.14 H new ATOM 0 HG CYS A 7 -3.977 -2.378 -0.370 1.00 0.21 H new ATOM 394 N ALA A 8 -8.011 -2.978 2.431 1.00 0.13 N ATOM 395 CA ALA A 8 -9.330 -2.322 2.342 1.00 0.17 C ATOM 396 C ALA A 8 -9.599 -1.688 0.983 1.00 0.21 C ATOM 397 O ALA A 8 -10.396 -0.757 0.872 1.00 0.31 O ATOM 398 CB ALA A 8 -9.442 -1.232 3.396 1.00 0.18 C ATOM 0 H ALA A 8 -7.404 -2.556 3.133 1.00 0.13 H new ATOM 0 HA ALA A 8 -10.066 -3.110 2.500 1.00 0.17 H new ATOM 0 HB1 ALA A 8 -10.419 -0.754 3.322 1.00 0.18 H new ATOM 0 HB2 ALA A 8 -9.327 -1.671 4.387 1.00 0.18 H new ATOM 0 HB3 ALA A 8 -8.661 -0.489 3.235 1.00 0.18 H new ATOM 404 N ASN A 9 -8.948 -2.179 -0.040 1.00 0.18 N ATOM 405 CA ASN A 9 -9.029 -1.549 -1.340 1.00 0.23 C ATOM 406 C ASN A 9 -8.701 -2.525 -2.459 1.00 0.24 C ATOM 407 O ASN A 9 -9.398 -2.565 -3.467 1.00 0.32 O ATOM 408 CB ASN A 9 -8.093 -0.340 -1.400 1.00 0.26 C ATOM 409 CG ASN A 9 -8.207 0.419 -2.707 1.00 0.38 C ATOM 410 OD1 ASN A 9 -9.070 1.280 -2.860 1.00 0.53 O ATOM 411 ND2 ASN A 9 -7.316 0.134 -3.643 1.00 0.57 N ATOM 0 H ASN A 9 -8.357 -3.010 -0.002 1.00 0.18 H new ATOM 0 HA ASN A 9 -10.057 -1.215 -1.484 1.00 0.23 H new ATOM 0 HB2 ASN A 9 -8.320 0.332 -0.572 1.00 0.26 H new ATOM 0 HB3 ASN A 9 -7.064 -0.674 -1.266 1.00 0.26 H new ATOM 0 HD21 ASN A 9 -7.330 0.637 -4.530 1.00 0.57 H new ATOM 0 HD22 ASN A 9 -6.615 -0.588 -3.477 1.00 0.57 H new ATOM 418 N CYS A 10 -7.643 -3.318 -2.299 1.00 0.21 N ATOM 419 CA CYS A 10 -7.239 -4.192 -3.389 1.00 0.28 C ATOM 420 C CYS A 10 -7.076 -5.652 -2.922 1.00 0.22 C ATOM 421 O CYS A 10 -6.569 -6.496 -3.654 1.00 0.31 O ATOM 422 CB CYS A 10 -5.962 -3.625 -4.019 1.00 0.52 C ATOM 423 SG CYS A 10 -4.450 -3.995 -3.118 1.00 0.76 S ATOM 0 H CYS A 10 -7.071 -3.372 -1.456 1.00 0.21 H new ATOM 0 HA CYS A 10 -8.021 -4.220 -4.148 1.00 0.28 H new ATOM 0 HB2 CYS A 10 -5.869 -4.015 -5.033 1.00 0.52 H new ATOM 0 HB3 CYS A 10 -6.064 -2.543 -4.102 1.00 0.52 H new ATOM 0 HG CYS A 10 -4.544 -3.535 -1.906 1.00 0.76 H new ATOM 428 N GLN A 11 -7.555 -5.915 -1.697 1.00 0.18 N ATOM 429 CA GLN A 11 -7.582 -7.244 -1.057 1.00 0.21 C ATOM 430 C GLN A 11 -6.348 -8.130 -1.274 1.00 0.26 C ATOM 431 O GLN A 11 -6.451 -9.353 -1.188 1.00 0.34 O ATOM 432 CB GLN A 11 -8.845 -7.984 -1.482 1.00 0.24 C ATOM 433 CG GLN A 11 -10.098 -7.505 -0.770 1.00 0.74 C ATOM 434 CD GLN A 11 -11.351 -8.168 -1.299 1.00 1.26 C ATOM 435 OE1 GLN A 11 -11.982 -7.669 -2.230 1.00 1.77 O ATOM 436 NE2 GLN A 11 -11.724 -9.290 -0.708 1.00 1.90 N ATOM 0 H GLN A 11 -7.948 -5.185 -1.102 1.00 0.18 H new ATOM 0 HA GLN A 11 -7.574 -7.041 0.014 1.00 0.21 H new ATOM 0 HB2 GLN A 11 -8.981 -7.867 -2.557 1.00 0.24 H new ATOM 0 HB3 GLN A 11 -8.714 -9.049 -1.292 1.00 0.24 H new ATOM 0 HG2 GLN A 11 -10.006 -7.707 0.297 1.00 0.74 H new ATOM 0 HG3 GLN A 11 -10.186 -6.425 -0.883 1.00 0.74 H new ATOM 0 HE21 GLN A 11 -11.172 -9.670 0.061 1.00 1.90 H new ATOM 0 HE22 GLN A 11 -12.564 -9.776 -1.021 1.00 1.90 H new ATOM 445 N THR A 12 -5.195 -7.544 -1.552 1.00 0.25 N ATOM 446 CA THR A 12 -3.953 -8.275 -1.429 1.00 0.26 C ATOM 447 C THR A 12 -3.696 -8.553 0.042 1.00 0.21 C ATOM 448 O THR A 12 -4.170 -7.821 0.920 1.00 0.19 O ATOM 449 CB THR A 12 -2.742 -7.513 -2.025 1.00 0.28 C ATOM 450 OG1 THR A 12 -1.635 -8.410 -2.182 1.00 0.33 O ATOM 451 CG2 THR A 12 -2.316 -6.354 -1.123 1.00 0.24 C ATOM 0 H THR A 12 -5.097 -6.577 -1.860 1.00 0.25 H new ATOM 0 HA THR A 12 -4.057 -9.200 -1.996 1.00 0.26 H new ATOM 0 HB THR A 12 -3.043 -7.111 -2.992 1.00 0.28 H new ATOM 0 HG1 THR A 12 -0.872 -7.925 -2.561 1.00 0.33 H new ATOM 0 HG21 THR A 12 -1.465 -5.840 -1.569 1.00 0.24 H new ATOM 0 HG22 THR A 12 -3.145 -5.655 -1.013 1.00 0.24 H new ATOM 0 HG23 THR A 12 -2.034 -6.740 -0.143 1.00 0.24 H new ATOM 459 N THR A 13 -2.973 -9.614 0.298 1.00 0.22 N ATOM 460 CA THR A 13 -2.606 -9.988 1.649 1.00 0.23 C ATOM 461 C THR A 13 -1.104 -10.192 1.749 1.00 0.26 C ATOM 462 O THR A 13 -0.578 -10.596 2.785 1.00 0.42 O ATOM 463 CB THR A 13 -3.351 -11.257 2.098 1.00 0.28 C ATOM 464 OG1 THR A 13 -3.249 -12.278 1.094 1.00 0.33 O ATOM 465 CG2 THR A 13 -4.813 -10.938 2.359 1.00 0.28 C ATOM 0 H THR A 13 -2.620 -10.246 -0.421 1.00 0.22 H new ATOM 0 HA THR A 13 -2.897 -9.176 2.315 1.00 0.23 H new ATOM 0 HB THR A 13 -2.894 -11.620 3.018 1.00 0.28 H new ATOM 0 HG1 THR A 13 -3.726 -13.080 1.393 1.00 0.33 H new ATOM 0 HG21 THR A 13 -5.332 -11.843 2.676 1.00 0.28 H new ATOM 0 HG22 THR A 13 -4.887 -10.184 3.142 1.00 0.28 H new ATOM 0 HG23 THR A 13 -5.271 -10.558 1.446 1.00 0.28 H new ATOM 473 N THR A 14 -0.416 -9.882 0.663 1.00 0.22 N ATOM 474 CA THR A 14 1.034 -9.985 0.636 1.00 0.26 C ATOM 475 C THR A 14 1.644 -8.587 0.770 1.00 0.23 C ATOM 476 O THR A 14 2.143 -7.985 -0.183 1.00 0.36 O ATOM 477 CB THR A 14 1.580 -10.748 -0.615 1.00 0.38 C ATOM 478 OG1 THR A 14 2.985 -10.992 -0.461 1.00 1.26 O ATOM 479 CG2 THR A 14 1.348 -10.013 -1.936 1.00 1.04 C ATOM 0 H THR A 14 -0.836 -9.558 -0.208 1.00 0.22 H new ATOM 0 HA THR A 14 1.340 -10.593 1.487 1.00 0.26 H new ATOM 0 HB THR A 14 1.020 -11.682 -0.666 1.00 0.38 H new ATOM 0 HG1 THR A 14 3.322 -11.471 -1.247 1.00 1.26 H new ATOM 0 HG21 THR A 14 1.754 -10.604 -2.757 1.00 1.04 H new ATOM 0 HG22 THR A 14 0.279 -9.867 -2.088 1.00 1.04 H new ATOM 0 HG23 THR A 14 1.846 -9.044 -1.906 1.00 1.04 H new ATOM 487 N THR A 15 1.587 -8.066 1.978 1.00 0.17 N ATOM 488 CA THR A 15 2.041 -6.706 2.240 1.00 0.17 C ATOM 489 C THR A 15 2.639 -6.602 3.643 1.00 0.20 C ATOM 490 O THR A 15 2.078 -7.122 4.606 1.00 0.26 O ATOM 491 CB THR A 15 0.911 -5.660 2.063 1.00 0.20 C ATOM 492 OG1 THR A 15 0.286 -5.838 0.786 1.00 0.40 O ATOM 493 CG2 THR A 15 1.488 -4.260 2.147 1.00 0.29 C ATOM 0 H THR A 15 1.232 -8.559 2.797 1.00 0.17 H new ATOM 0 HA THR A 15 2.810 -6.481 1.501 1.00 0.17 H new ATOM 0 HB THR A 15 0.173 -5.796 2.854 1.00 0.20 H new ATOM 0 HG1 THR A 15 0.836 -5.420 0.091 1.00 0.40 H new ATOM 0 HG21 THR A 15 0.689 -3.529 2.022 1.00 0.29 H new ATOM 0 HG22 THR A 15 1.960 -4.119 3.119 1.00 0.29 H new ATOM 0 HG23 THR A 15 2.230 -4.125 1.360 1.00 0.29 H new ATOM 501 N THR A 16 3.790 -5.949 3.747 1.00 0.25 N ATOM 502 CA THR A 16 4.504 -5.848 5.014 1.00 0.31 C ATOM 503 C THR A 16 4.195 -4.529 5.730 1.00 0.25 C ATOM 504 O THR A 16 4.491 -4.368 6.916 1.00 0.30 O ATOM 505 CB THR A 16 6.027 -5.957 4.781 1.00 0.43 C ATOM 506 OG1 THR A 16 6.296 -7.028 3.867 1.00 0.51 O ATOM 507 CG2 THR A 16 6.768 -6.215 6.087 1.00 0.54 C ATOM 0 H THR A 16 4.250 -5.480 2.967 1.00 0.25 H new ATOM 0 HA THR A 16 4.168 -6.671 5.645 1.00 0.31 H new ATOM 0 HB THR A 16 6.376 -5.011 4.367 1.00 0.43 H new ATOM 0 HG1 THR A 16 7.262 -7.096 3.718 1.00 0.51 H new ATOM 0 HG21 THR A 16 7.838 -6.287 5.890 1.00 0.54 H new ATOM 0 HG22 THR A 16 6.581 -5.395 6.780 1.00 0.54 H new ATOM 0 HG23 THR A 16 6.416 -7.148 6.527 1.00 0.54 H new ATOM 515 N LEU A 17 3.551 -3.609 5.030 1.00 0.21 N ATOM 516 CA LEU A 17 3.367 -2.244 5.572 1.00 0.21 C ATOM 517 C LEU A 17 1.902 -1.824 5.479 1.00 0.18 C ATOM 518 O LEU A 17 1.505 -1.062 4.595 1.00 0.29 O ATOM 519 CB LEU A 17 4.298 -1.234 4.856 1.00 0.35 C ATOM 520 CG LEU A 17 4.363 0.168 5.467 1.00 0.45 C ATOM 521 CD1 LEU A 17 4.559 0.095 6.967 1.00 0.79 C ATOM 522 CD2 LEU A 17 5.496 0.964 4.835 1.00 0.76 C ATOM 0 H LEU A 17 3.150 -3.762 4.105 1.00 0.21 H new ATOM 0 HA LEU A 17 3.645 -2.250 6.626 1.00 0.21 H new ATOM 0 HB2 LEU A 17 5.306 -1.648 4.839 1.00 0.35 H new ATOM 0 HB3 LEU A 17 3.973 -1.142 3.820 1.00 0.35 H new ATOM 0 HG LEU A 17 3.417 0.670 5.267 1.00 0.45 H new ATOM 0 HD11 LEU A 17 4.602 1.104 7.378 1.00 0.79 H new ATOM 0 HD12 LEU A 17 3.726 -0.445 7.417 1.00 0.79 H new ATOM 0 HD13 LEU A 17 5.490 -0.427 7.187 1.00 0.79 H new ATOM 0 HD21 LEU A 17 5.532 1.959 5.278 1.00 0.76 H new ATOM 0 HD22 LEU A 17 6.442 0.453 5.012 1.00 0.76 H new ATOM 0 HD23 LEU A 17 5.326 1.050 3.762 1.00 0.76 H new ATOM 534 N TRP A 18 1.107 -2.349 6.407 1.00 0.13 N ATOM 535 CA TRP A 18 -0.319 -2.075 6.463 1.00 0.11 C ATOM 536 C TRP A 18 -0.600 -0.688 7.058 1.00 0.12 C ATOM 537 O TRP A 18 -0.599 -0.504 8.276 1.00 0.18 O ATOM 538 CB TRP A 18 -1.047 -3.168 7.268 1.00 0.11 C ATOM 539 CG TRP A 18 -0.938 -4.538 6.661 1.00 0.10 C ATOM 540 CD1 TRP A 18 -0.071 -5.522 7.020 1.00 0.12 C ATOM 541 CD2 TRP A 18 -1.738 -5.088 5.594 1.00 0.08 C ATOM 542 NE1 TRP A 18 -0.272 -6.626 6.255 1.00 0.12 N ATOM 543 CE2 TRP A 18 -1.281 -6.394 5.373 1.00 0.09 C ATOM 544 CE3 TRP A 18 -2.788 -4.610 4.804 1.00 0.09 C ATOM 545 CZ2 TRP A 18 -1.828 -7.232 4.410 1.00 0.09 C ATOM 546 CZ3 TRP A 18 -3.345 -5.441 3.845 1.00 0.09 C ATOM 547 CH2 TRP A 18 -2.870 -6.735 3.652 1.00 0.08 C ATOM 0 H TRP A 18 1.437 -2.976 7.140 1.00 0.13 H new ATOM 0 HA TRP A 18 -0.700 -2.081 5.442 1.00 0.11 H new ATOM 0 HB2 TRP A 18 -0.640 -3.195 8.279 1.00 0.11 H new ATOM 0 HB3 TRP A 18 -2.100 -2.902 7.356 1.00 0.11 H new ATOM 0 HD1 TRP A 18 0.670 -5.438 7.801 1.00 0.12 H new ATOM 0 HE1 TRP A 18 0.254 -7.497 6.330 1.00 0.12 H new ATOM 0 HE3 TRP A 18 -3.160 -3.605 4.940 1.00 0.09 H new ATOM 0 HZ2 TRP A 18 -1.453 -8.234 4.260 1.00 0.09 H new ATOM 0 HZ3 TRP A 18 -4.161 -5.079 3.237 1.00 0.09 H new ATOM 0 HH2 TRP A 18 -3.324 -7.360 2.897 1.00 0.08 H new ATOM 558 N ARG A 19 -0.816 0.285 6.178 1.00 0.12 N ATOM 559 CA ARG A 19 -1.240 1.646 6.589 1.00 0.13 C ATOM 560 C ARG A 19 -2.759 1.698 6.768 1.00 0.13 C ATOM 561 O ARG A 19 -3.455 0.726 6.487 1.00 0.15 O ATOM 562 CB ARG A 19 -0.818 2.690 5.538 1.00 0.19 C ATOM 563 CG ARG A 19 0.191 2.171 4.525 1.00 0.28 C ATOM 564 CD ARG A 19 0.830 3.304 3.759 1.00 0.29 C ATOM 565 NE ARG A 19 1.415 4.307 4.658 1.00 0.61 N ATOM 566 CZ ARG A 19 2.420 4.071 5.509 1.00 1.00 C ATOM 567 NH1 ARG A 19 2.987 2.878 5.566 1.00 2.03 N ATOM 568 NH2 ARG A 19 2.867 5.037 6.290 1.00 1.09 N ATOM 0 H ARG A 19 -0.708 0.169 5.170 1.00 0.12 H new ATOM 0 HA ARG A 19 -0.753 1.877 7.536 1.00 0.13 H new ATOM 0 HB2 ARG A 19 -1.705 3.037 5.008 1.00 0.19 H new ATOM 0 HB3 ARG A 19 -0.394 3.554 6.049 1.00 0.19 H new ATOM 0 HG2 ARG A 19 0.962 1.596 5.038 1.00 0.28 H new ATOM 0 HG3 ARG A 19 -0.304 1.493 3.830 1.00 0.28 H new ATOM 0 HD2 ARG A 19 1.605 2.908 3.103 1.00 0.29 H new ATOM 0 HD3 ARG A 19 0.084 3.778 3.121 1.00 0.29 H new ATOM 0 HE ARG A 19 1.028 5.250 4.632 1.00 0.61 H new ATOM 0 HH11 ARG A 19 2.659 2.128 4.958 1.00 2.03 H new ATOM 0 HH12 ARG A 19 3.753 2.708 6.218 1.00 2.03 H new ATOM 0 HH21 ARG A 19 2.446 5.965 6.245 1.00 1.09 H new ATOM 0 HH22 ARG A 19 3.633 4.855 6.938 1.00 1.09 H new ATOM 582 N ARG A 20 -3.266 2.822 7.272 1.00 0.15 N ATOM 583 CA ARG A 20 -4.700 3.034 7.394 1.00 0.17 C ATOM 584 C ARG A 20 -5.209 3.929 6.278 1.00 0.19 C ATOM 585 O ARG A 20 -4.481 4.791 5.779 1.00 0.25 O ATOM 586 CB ARG A 20 -5.052 3.706 8.721 1.00 0.28 C ATOM 587 CG ARG A 20 -4.853 2.862 9.957 1.00 1.13 C ATOM 588 CD ARG A 20 -4.951 1.368 9.697 1.00 1.98 C ATOM 589 NE ARG A 20 -4.670 0.609 10.913 1.00 2.63 N ATOM 590 CZ ARG A 20 -5.158 -0.599 11.178 1.00 3.24 C ATOM 591 NH1 ARG A 20 -5.952 -1.204 10.308 1.00 3.59 N ATOM 592 NH2 ARG A 20 -4.857 -1.202 12.320 1.00 3.90 N ATOM 0 H ARG A 20 -2.698 3.602 7.603 1.00 0.15 H new ATOM 0 HA ARG A 20 -5.168 2.051 7.339 1.00 0.17 H new ATOM 0 HB2 ARG A 20 -4.450 4.610 8.820 1.00 0.28 H new ATOM 0 HB3 ARG A 20 -6.095 4.020 8.682 1.00 0.28 H new ATOM 0 HG2 ARG A 20 -3.875 3.084 10.385 1.00 1.13 H new ATOM 0 HG3 ARG A 20 -5.598 3.142 10.702 1.00 1.13 H new ATOM 0 HD2 ARG A 20 -5.949 1.123 9.332 1.00 1.98 H new ATOM 0 HD3 ARG A 20 -4.247 1.084 8.915 1.00 1.98 H new ATOM 0 HE ARG A 20 -4.057 1.036 11.607 1.00 2.63 H new ATOM 0 HH11 ARG A 20 -6.192 -0.743 9.430 1.00 3.59 H new ATOM 0 HH12 ARG A 20 -6.324 -2.131 10.516 1.00 3.59 H new ATOM 0 HH21 ARG A 20 -4.250 -0.739 12.997 1.00 3.90 H new ATOM 0 HH22 ARG A 20 -5.232 -2.129 12.522 1.00 3.90 H new ATOM 606 N ASN A 21 -6.460 3.721 5.900 1.00 0.18 N ATOM 607 CA ASN A 21 -7.145 4.639 4.993 1.00 0.18 C ATOM 608 C ASN A 21 -7.988 5.624 5.819 1.00 0.17 C ATOM 609 O ASN A 21 -7.883 5.602 7.045 1.00 0.17 O ATOM 610 CB ASN A 21 -8.040 3.901 3.978 1.00 0.19 C ATOM 611 CG ASN A 21 -9.283 3.260 4.596 1.00 0.17 C ATOM 612 OD1 ASN A 21 -9.588 3.439 5.775 1.00 0.18 O ATOM 613 ND2 ASN A 21 -10.023 2.515 3.791 1.00 0.20 N ATOM 0 H ASN A 21 -7.024 2.927 6.204 1.00 0.18 H new ATOM 0 HA ASN A 21 -6.388 5.174 4.420 1.00 0.18 H new ATOM 0 HB2 ASN A 21 -8.352 4.604 3.206 1.00 0.19 H new ATOM 0 HB3 ASN A 21 -7.451 3.127 3.485 1.00 0.19 H new ATOM 0 HD21 ASN A 21 -10.871 2.071 4.143 1.00 0.20 H new ATOM 0 HD22 ASN A 21 -9.745 2.384 2.818 1.00 0.20 H new ATOM 620 N ALA A 22 -8.873 6.419 5.181 1.00 0.19 N ATOM 621 CA ALA A 22 -9.640 7.463 5.884 1.00 0.24 C ATOM 622 C ALA A 22 -10.433 6.925 7.078 1.00 0.26 C ATOM 623 O ALA A 22 -10.725 7.661 8.022 1.00 0.36 O ATOM 624 CB ALA A 22 -10.599 8.143 4.922 1.00 0.29 C ATOM 0 H ALA A 22 -9.072 6.356 4.183 1.00 0.19 H new ATOM 0 HA ALA A 22 -8.909 8.174 6.268 1.00 0.24 H new ATOM 0 HB1 ALA A 22 -11.161 8.913 5.451 1.00 0.29 H new ATOM 0 HB2 ALA A 22 -10.035 8.600 4.109 1.00 0.29 H new ATOM 0 HB3 ALA A 22 -11.290 7.405 4.515 1.00 0.29 H new ATOM 630 N ASN A 23 -10.747 5.642 7.055 1.00 0.25 N ATOM 631 CA ASN A 23 -11.611 5.044 8.047 1.00 0.33 C ATOM 632 C ASN A 23 -10.754 4.473 9.150 1.00 0.24 C ATOM 633 O ASN A 23 -11.240 4.054 10.198 1.00 0.35 O ATOM 634 CB ASN A 23 -12.435 3.931 7.404 1.00 0.51 C ATOM 635 CG ASN A 23 -13.446 3.314 8.348 1.00 0.85 C ATOM 636 OD1 ASN A 23 -14.041 4.005 9.180 1.00 1.16 O ATOM 637 ND2 ASN A 23 -13.630 2.006 8.253 1.00 1.61 N ATOM 0 H ASN A 23 -10.409 4.989 6.348 1.00 0.25 H new ATOM 0 HA ASN A 23 -12.288 5.794 8.455 1.00 0.33 H new ATOM 0 HB2 ASN A 23 -12.957 4.330 6.534 1.00 0.51 H new ATOM 0 HB3 ASN A 23 -11.763 3.153 7.043 1.00 0.51 H new ATOM 0 HD21 ASN A 23 -14.282 1.536 8.881 1.00 1.61 H new ATOM 0 HD22 ASN A 23 -13.120 1.469 7.552 1.00 1.61 H new ATOM 644 N GLY A 24 -9.457 4.486 8.901 1.00 0.17 N ATOM 645 CA GLY A 24 -8.545 3.799 9.762 1.00 0.20 C ATOM 646 C GLY A 24 -8.475 2.345 9.381 1.00 0.18 C ATOM 647 O GLY A 24 -8.123 1.488 10.190 1.00 0.22 O ATOM 0 H GLY A 24 -9.025 4.965 8.111 1.00 0.17 H new ATOM 0 HA2 GLY A 24 -7.555 4.250 9.691 1.00 0.20 H new ATOM 0 HA3 GLY A 24 -8.867 3.897 10.799 1.00 0.20 H new ATOM 651 N ASP A 25 -8.828 2.070 8.132 1.00 0.15 N ATOM 652 CA ASP A 25 -8.914 0.698 7.657 1.00 0.16 C ATOM 653 C ASP A 25 -7.587 0.294 7.047 1.00 0.16 C ATOM 654 O ASP A 25 -6.907 1.101 6.421 1.00 0.26 O ATOM 655 CB ASP A 25 -10.038 0.507 6.631 1.00 0.20 C ATOM 656 CG ASP A 25 -10.909 -0.706 6.905 1.00 0.63 C ATOM 657 OD1 ASP A 25 -10.561 -1.823 6.464 1.00 1.27 O ATOM 658 OD2 ASP A 25 -11.970 -0.541 7.542 1.00 0.71 O ATOM 0 H ASP A 25 -9.058 2.776 7.433 1.00 0.15 H new ATOM 0 HA ASP A 25 -9.146 0.064 8.513 1.00 0.16 H new ATOM 0 HB2 ASP A 25 -10.664 1.399 6.620 1.00 0.20 H new ATOM 0 HB3 ASP A 25 -9.600 0.413 5.637 1.00 0.20 H new ATOM 663 N PRO A 26 -7.211 -0.954 7.254 1.00 0.11 N ATOM 664 CA PRO A 26 -5.940 -1.509 6.790 1.00 0.10 C ATOM 665 C PRO A 26 -5.807 -1.501 5.269 1.00 0.08 C ATOM 666 O PRO A 26 -6.693 -1.966 4.556 1.00 0.11 O ATOM 667 CB PRO A 26 -5.955 -2.955 7.317 1.00 0.14 C ATOM 668 CG PRO A 26 -7.384 -3.245 7.643 1.00 0.21 C ATOM 669 CD PRO A 26 -8.022 -1.919 7.979 1.00 0.21 C ATOM 0 HA PRO A 26 -5.097 -0.918 7.148 1.00 0.10 H new ATOM 0 HB2 PRO A 26 -5.574 -3.650 6.568 1.00 0.14 H new ATOM 0 HB3 PRO A 26 -5.322 -3.058 8.199 1.00 0.14 H new ATOM 0 HG2 PRO A 26 -7.887 -3.715 6.798 1.00 0.21 H new ATOM 0 HG3 PRO A 26 -7.458 -3.936 8.483 1.00 0.21 H new ATOM 0 HD2 PRO A 26 -9.064 -1.884 7.663 1.00 0.21 H new ATOM 0 HD3 PRO A 26 -8.008 -1.728 9.052 1.00 0.21 H new ATOM 677 N VAL A 27 -4.681 -0.999 4.782 1.00 0.07 N ATOM 678 CA VAL A 27 -4.413 -0.972 3.340 1.00 0.08 C ATOM 679 C VAL A 27 -2.973 -1.368 3.092 1.00 0.10 C ATOM 680 O VAL A 27 -2.097 -1.119 3.922 1.00 0.11 O ATOM 681 CB VAL A 27 -4.671 0.392 2.619 1.00 0.10 C ATOM 682 CG1 VAL A 27 -6.104 0.526 2.144 1.00 0.12 C ATOM 683 CG2 VAL A 27 -4.330 1.593 3.477 1.00 0.12 C ATOM 0 H VAL A 27 -3.937 -0.605 5.357 1.00 0.07 H new ATOM 0 HA VAL A 27 -5.129 -1.675 2.915 1.00 0.08 H new ATOM 0 HB VAL A 27 -4.002 0.381 1.759 1.00 0.10 H new ATOM 0 HG11 VAL A 27 -6.235 1.489 1.650 1.00 0.12 H new ATOM 0 HG12 VAL A 27 -6.331 -0.276 1.442 1.00 0.12 H new ATOM 0 HG13 VAL A 27 -6.778 0.462 2.998 1.00 0.12 H new ATOM 0 HG21 VAL A 27 -4.531 2.508 2.919 1.00 0.12 H new ATOM 0 HG22 VAL A 27 -4.938 1.578 4.382 1.00 0.12 H new ATOM 0 HG23 VAL A 27 -3.275 1.558 3.749 1.00 0.12 H new ATOM 693 N CYS A 28 -2.737 -1.994 1.954 1.00 0.12 N ATOM 694 CA CYS A 28 -1.408 -2.389 1.561 1.00 0.15 C ATOM 695 C CYS A 28 -0.639 -1.114 1.194 1.00 0.13 C ATOM 696 O CYS A 28 -1.267 -0.056 1.056 1.00 0.15 O ATOM 697 CB CYS A 28 -1.549 -3.352 0.384 1.00 0.19 C ATOM 698 SG CYS A 28 -1.669 -2.523 -1.201 1.00 0.22 S ATOM 0 H CYS A 28 -3.463 -2.240 1.281 1.00 0.12 H new ATOM 0 HA CYS A 28 -0.858 -2.899 2.352 1.00 0.15 H new ATOM 0 HB2 CYS A 28 -0.692 -4.025 0.370 1.00 0.19 H new ATOM 0 HB3 CYS A 28 -2.436 -3.968 0.532 1.00 0.19 H new ATOM 0 HG CYS A 28 -2.647 -3.036 -1.886 1.00 0.22 H new ATOM 703 N ASN A 29 0.680 -1.186 1.003 1.00 0.13 N ATOM 704 CA ASN A 29 1.486 0.022 0.991 1.00 0.17 C ATOM 705 C ASN A 29 1.030 1.052 -0.043 1.00 0.15 C ATOM 706 O ASN A 29 0.796 2.188 0.324 1.00 0.16 O ATOM 707 CB ASN A 29 2.983 -0.258 0.843 1.00 0.27 C ATOM 708 CG ASN A 29 3.748 1.004 1.210 1.00 0.70 C ATOM 709 OD1 ASN A 29 4.173 1.150 2.339 1.00 1.52 O ATOM 710 ND2 ASN A 29 3.888 1.958 0.298 1.00 0.40 N ATOM 0 H ASN A 29 1.198 -2.052 0.858 1.00 0.13 H new ATOM 0 HA ASN A 29 1.325 0.461 1.975 1.00 0.17 H new ATOM 0 HB2 ASN A 29 3.280 -1.083 1.491 1.00 0.27 H new ATOM 0 HB3 ASN A 29 3.213 -0.557 -0.180 1.00 0.27 H new ATOM 0 HD21 ASN A 29 4.358 2.830 0.540 1.00 0.40 H new ATOM 0 HD22 ASN A 29 3.525 1.819 -0.645 1.00 0.40 H new ATOM 717 N ALA A 30 0.904 0.676 -1.314 1.00 0.17 N ATOM 718 CA ALA A 30 0.481 1.626 -2.354 1.00 0.18 C ATOM 719 C ALA A 30 -0.817 2.333 -1.995 1.00 0.20 C ATOM 720 O ALA A 30 -0.922 3.552 -2.106 1.00 0.19 O ATOM 721 CB ALA A 30 0.320 0.951 -3.694 1.00 0.21 C ATOM 0 H ALA A 30 1.086 -0.269 -1.652 1.00 0.17 H new ATOM 0 HA ALA A 30 1.276 2.369 -2.419 1.00 0.18 H new ATOM 0 HB1 ALA A 30 0.007 1.685 -4.436 1.00 0.21 H new ATOM 0 HB2 ALA A 30 1.271 0.512 -3.997 1.00 0.21 H new ATOM 0 HB3 ALA A 30 -0.434 0.167 -3.618 1.00 0.21 H new ATOM 727 N CYS A 31 -1.797 1.563 -1.557 1.00 0.26 N ATOM 728 CA CYS A 31 -3.118 2.097 -1.271 1.00 0.30 C ATOM 729 C CYS A 31 -3.084 3.092 -0.109 1.00 0.32 C ATOM 730 O CYS A 31 -3.836 4.066 -0.105 1.00 0.41 O ATOM 731 CB CYS A 31 -4.092 0.955 -1.020 1.00 0.34 C ATOM 732 SG CYS A 31 -4.289 -0.190 -2.430 1.00 0.39 S ATOM 0 H CYS A 31 -1.703 0.561 -1.391 1.00 0.26 H new ATOM 0 HA CYS A 31 -3.466 2.656 -2.140 1.00 0.30 H new ATOM 0 HB2 CYS A 31 -3.754 0.389 -0.152 1.00 0.34 H new ATOM 0 HB3 CYS A 31 -5.067 1.373 -0.768 1.00 0.34 H new ATOM 0 HG CYS A 31 -3.461 -1.184 -2.301 1.00 0.39 H new ATOM 737 N GLY A 32 -2.203 2.865 0.864 1.00 0.28 N ATOM 738 CA GLY A 32 -2.003 3.860 1.908 1.00 0.29 C ATOM 739 C GLY A 32 -1.054 4.970 1.471 1.00 0.30 C ATOM 740 O GLY A 32 -1.329 6.136 1.703 1.00 0.46 O ATOM 0 H GLY A 32 -1.632 2.024 0.949 1.00 0.28 H new ATOM 0 HA2 GLY A 32 -2.964 4.294 2.183 1.00 0.29 H new ATOM 0 HA3 GLY A 32 -1.606 3.374 2.799 1.00 0.29 H new ATOM 744 N LEU A 33 0.052 4.609 0.813 1.00 0.19 N ATOM 745 CA LEU A 33 1.064 5.588 0.389 1.00 0.16 C ATOM 746 C LEU A 33 0.408 6.641 -0.468 1.00 0.14 C ATOM 747 O LEU A 33 0.596 7.835 -0.251 1.00 0.15 O ATOM 748 CB LEU A 33 2.209 4.930 -0.413 1.00 0.16 C ATOM 749 CG LEU A 33 3.397 5.817 -0.753 1.00 0.19 C ATOM 750 CD1 LEU A 33 4.692 5.030 -0.649 1.00 0.48 C ATOM 751 CD2 LEU A 33 3.255 6.341 -2.161 1.00 0.54 C ATOM 0 H LEU A 33 0.272 3.645 0.561 1.00 0.19 H new ATOM 0 HA LEU A 33 1.494 6.030 1.288 1.00 0.16 H new ATOM 0 HB2 LEU A 33 2.574 4.073 0.154 1.00 0.16 H new ATOM 0 HB3 LEU A 33 1.795 4.543 -1.344 1.00 0.16 H new ATOM 0 HG LEU A 33 3.422 6.647 -0.047 1.00 0.19 H new ATOM 0 HD11 LEU A 33 5.533 5.679 -0.895 1.00 0.48 H new ATOM 0 HD12 LEU A 33 4.809 4.655 0.368 1.00 0.48 H new ATOM 0 HD13 LEU A 33 4.665 4.191 -1.345 1.00 0.48 H new ATOM 0 HD21 LEU A 33 4.108 6.976 -2.401 1.00 0.54 H new ATOM 0 HD22 LEU A 33 3.218 5.504 -2.859 1.00 0.54 H new ATOM 0 HD23 LEU A 33 2.336 6.922 -2.242 1.00 0.54 H new ATOM 763 N TYR A 34 -0.404 6.196 -1.416 1.00 0.14 N ATOM 764 CA TYR A 34 -0.926 7.092 -2.400 1.00 0.16 C ATOM 765 C TYR A 34 -1.982 8.013 -1.809 1.00 0.13 C ATOM 766 O TYR A 34 -2.002 9.208 -2.105 1.00 0.15 O ATOM 767 CB TYR A 34 -1.472 6.295 -3.578 1.00 0.24 C ATOM 768 CG TYR A 34 -2.113 7.102 -4.670 1.00 0.25 C ATOM 769 CD1 TYR A 34 -3.424 7.524 -4.562 1.00 0.26 C ATOM 770 CD2 TYR A 34 -1.389 7.478 -5.787 1.00 0.30 C ATOM 771 CE1 TYR A 34 -4.003 8.302 -5.540 1.00 0.32 C ATOM 772 CE2 TYR A 34 -1.958 8.250 -6.769 1.00 0.35 C ATOM 773 CZ TYR A 34 -3.327 8.513 -6.719 1.00 0.36 C ATOM 774 OH TYR A 34 -3.834 9.432 -7.630 1.00 0.44 O ATOM 0 H TYR A 34 -0.705 5.226 -1.513 1.00 0.14 H new ATOM 0 HA TYR A 34 -0.118 7.731 -2.757 1.00 0.16 H new ATOM 0 HB2 TYR A 34 -0.656 5.716 -4.011 1.00 0.24 H new ATOM 0 HB3 TYR A 34 -2.205 5.581 -3.201 1.00 0.24 H new ATOM 0 HD1 TYR A 34 -4.004 7.239 -3.697 1.00 0.26 H new ATOM 0 HD2 TYR A 34 -0.362 7.160 -5.888 1.00 0.30 H new ATOM 0 HE1 TYR A 34 -4.977 8.741 -5.383 1.00 0.32 H new ATOM 0 HE2 TYR A 34 -1.353 8.649 -7.570 1.00 0.35 H new ATOM 0 HH TYR A 34 -3.247 9.473 -8.414 1.00 0.44 H new ATOM 784 N TYR A 35 -2.859 7.463 -0.976 1.00 0.14 N ATOM 785 CA TYR A 35 -3.855 8.284 -0.295 1.00 0.17 C ATOM 786 C TYR A 35 -3.181 9.305 0.610 1.00 0.16 C ATOM 787 O TYR A 35 -3.729 10.365 0.878 1.00 0.20 O ATOM 788 CB TYR A 35 -4.816 7.416 0.524 1.00 0.24 C ATOM 789 CG TYR A 35 -5.970 8.178 1.127 1.00 0.30 C ATOM 790 CD1 TYR A 35 -7.202 8.203 0.504 1.00 0.35 C ATOM 791 CD2 TYR A 35 -5.822 8.878 2.306 1.00 0.50 C ATOM 792 CE1 TYR A 35 -8.254 8.901 1.038 1.00 0.42 C ATOM 793 CE2 TYR A 35 -6.865 9.579 2.859 1.00 0.57 C ATOM 794 CZ TYR A 35 -8.091 9.567 2.248 1.00 0.45 C ATOM 795 OH TYR A 35 -9.140 10.296 2.764 1.00 0.57 O ATOM 0 H TYR A 35 -2.902 6.468 -0.758 1.00 0.14 H new ATOM 0 HA TYR A 35 -4.428 8.811 -1.058 1.00 0.17 H new ATOM 0 HB2 TYR A 35 -5.210 6.626 -0.115 1.00 0.24 H new ATOM 0 HB3 TYR A 35 -4.258 6.930 1.324 1.00 0.24 H new ATOM 0 HD1 TYR A 35 -7.339 7.663 -0.421 1.00 0.35 H new ATOM 0 HD2 TYR A 35 -4.864 8.875 2.805 1.00 0.50 H new ATOM 0 HE1 TYR A 35 -9.203 8.934 0.523 1.00 0.42 H new ATOM 0 HE2 TYR A 35 -6.719 10.138 3.772 1.00 0.57 H new ATOM 0 HH TYR A 35 -8.870 10.701 3.615 1.00 0.57 H new ATOM 805 N LYS A 36 -1.983 9.005 1.061 1.00 0.15 N ATOM 806 CA LYS A 36 -1.299 9.905 1.963 1.00 0.21 C ATOM 807 C LYS A 36 -0.799 11.110 1.213 1.00 0.22 C ATOM 808 O LYS A 36 -0.761 12.223 1.737 1.00 0.32 O ATOM 809 CB LYS A 36 -0.149 9.197 2.643 1.00 0.28 C ATOM 810 CG LYS A 36 -0.565 8.500 3.929 1.00 0.38 C ATOM 811 CD LYS A 36 -1.943 7.858 3.835 1.00 0.50 C ATOM 812 CE LYS A 36 -2.695 7.931 5.150 1.00 0.84 C ATOM 813 NZ LYS A 36 -3.010 9.334 5.536 1.00 1.23 N ATOM 0 H LYS A 36 -1.468 8.157 0.822 1.00 0.15 H new ATOM 0 HA LYS A 36 -2.003 10.234 2.727 1.00 0.21 H new ATOM 0 HB2 LYS A 36 0.276 8.463 1.958 1.00 0.28 H new ATOM 0 HB3 LYS A 36 0.637 9.919 2.864 1.00 0.28 H new ATOM 0 HG2 LYS A 36 0.171 7.735 4.176 1.00 0.38 H new ATOM 0 HG3 LYS A 36 -0.561 9.222 4.746 1.00 0.38 H new ATOM 0 HD2 LYS A 36 -2.523 8.356 3.058 1.00 0.50 H new ATOM 0 HD3 LYS A 36 -1.837 6.815 3.535 1.00 0.50 H new ATOM 0 HE2 LYS A 36 -3.620 7.361 5.070 1.00 0.84 H new ATOM 0 HE3 LYS A 36 -2.099 7.464 5.935 1.00 0.84 H new ATOM 0 HZ1 LYS A 36 -3.852 9.345 6.146 1.00 1.23 H new ATOM 0 HZ2 LYS A 36 -2.204 9.742 6.051 1.00 1.23 H new ATOM 0 HZ3 LYS A 36 -3.194 9.896 4.681 1.00 1.23 H new ATOM 827 N LEU A 37 -0.423 10.873 -0.022 1.00 0.20 N ATOM 828 CA LEU A 37 0.056 11.927 -0.877 1.00 0.24 C ATOM 829 C LEU A 37 -1.115 12.705 -1.460 1.00 0.25 C ATOM 830 O LEU A 37 -1.079 13.928 -1.563 1.00 0.31 O ATOM 831 CB LEU A 37 0.873 11.347 -2.036 1.00 0.29 C ATOM 832 CG LEU A 37 1.725 10.135 -1.693 1.00 0.49 C ATOM 833 CD1 LEU A 37 2.215 9.453 -2.954 1.00 1.19 C ATOM 834 CD2 LEU A 37 2.905 10.519 -0.826 1.00 0.67 C ATOM 0 H LEU A 37 -0.441 9.951 -0.457 1.00 0.20 H new ATOM 0 HA LEU A 37 0.682 12.587 -0.277 1.00 0.24 H new ATOM 0 HB2 LEU A 37 0.189 11.073 -2.839 1.00 0.29 H new ATOM 0 HB3 LEU A 37 1.525 12.129 -2.426 1.00 0.29 H new ATOM 0 HG LEU A 37 1.098 9.441 -1.133 1.00 0.49 H new ATOM 0 HD11 LEU A 37 2.823 8.588 -2.687 1.00 1.19 H new ATOM 0 HD12 LEU A 37 1.360 9.127 -3.547 1.00 1.19 H new ATOM 0 HD13 LEU A 37 2.815 10.152 -3.536 1.00 1.19 H new ATOM 0 HD21 LEU A 37 3.494 9.630 -0.599 1.00 0.67 H new ATOM 0 HD22 LEU A 37 3.527 11.240 -1.356 1.00 0.67 H new ATOM 0 HD23 LEU A 37 2.545 10.963 0.102 1.00 0.67 H new ATOM 846 N HIS A 38 -2.152 11.970 -1.852 1.00 0.23 N ATOM 847 CA HIS A 38 -3.169 12.506 -2.746 1.00 0.28 C ATOM 848 C HIS A 38 -4.585 12.483 -2.166 1.00 0.30 C ATOM 849 O HIS A 38 -5.527 12.910 -2.828 1.00 0.37 O ATOM 850 CB HIS A 38 -3.117 11.729 -4.063 1.00 0.29 C ATOM 851 CG HIS A 38 -1.831 11.939 -4.813 1.00 0.35 C ATOM 852 ND1 HIS A 38 -1.363 11.074 -5.776 1.00 1.00 N ATOM 853 CD2 HIS A 38 -0.892 12.911 -4.701 1.00 1.02 C ATOM 854 CE1 HIS A 38 -0.192 11.503 -6.217 1.00 0.77 C ATOM 855 NE2 HIS A 38 0.110 12.613 -5.583 1.00 0.69 N ATOM 0 H HIS A 38 -2.308 11.004 -1.564 1.00 0.23 H new ATOM 0 HA HIS A 38 -2.941 13.560 -2.902 1.00 0.28 H new ATOM 0 HB2 HIS A 38 -3.243 10.666 -3.858 1.00 0.29 H new ATOM 0 HB3 HIS A 38 -3.953 12.033 -4.692 1.00 0.29 H new ATOM 0 HD1 HIS A 38 -1.844 10.234 -6.099 1.00 1.00 H new ATOM 0 HD2 HIS A 38 -0.929 13.763 -4.038 1.00 1.02 H new ATOM 0 HE1 HIS A 38 0.413 11.022 -6.971 1.00 0.77 H new ATOM 864 N ASN A 39 -4.723 11.993 -0.933 1.00 0.26 N ATOM 865 CA ASN A 39 -6.029 11.907 -0.247 1.00 0.30 C ATOM 866 C ASN A 39 -7.095 11.199 -1.071 1.00 0.32 C ATOM 867 O ASN A 39 -8.271 11.551 -1.010 1.00 0.40 O ATOM 868 CB ASN A 39 -6.511 13.293 0.120 1.00 0.39 C ATOM 869 CG ASN A 39 -6.446 13.536 1.629 1.00 1.01 C ATOM 870 OD1 ASN A 39 -6.265 12.590 2.395 1.00 1.57 O ATOM 871 ND2 ASN A 39 -6.657 14.769 2.098 1.00 1.87 N ATOM 0 H ASN A 39 -3.942 11.644 -0.378 1.00 0.26 H new ATOM 0 HA ASN A 39 -5.870 11.308 0.650 1.00 0.30 H new ATOM 0 HB2 ASN A 39 -5.903 14.037 -0.395 1.00 0.39 H new ATOM 0 HB3 ASN A 39 -7.536 13.425 -0.226 1.00 0.39 H new ATOM 0 HD21 ASN A 39 -6.670 14.937 3.104 1.00 1.87 H new ATOM 0 HD22 ASN A 39 -6.805 15.543 1.450 1.00 1.87 H new ATOM 878 N VAL A 40 -6.686 10.185 -1.811 1.00 0.30 N ATOM 879 CA VAL A 40 -7.617 9.366 -2.580 1.00 0.38 C ATOM 880 C VAL A 40 -7.081 7.965 -2.719 1.00 0.37 C ATOM 881 O VAL A 40 -5.894 7.724 -2.506 1.00 0.30 O ATOM 882 CB VAL A 40 -7.941 9.914 -3.992 1.00 0.45 C ATOM 883 CG1 VAL A 40 -9.114 10.864 -3.936 1.00 0.59 C ATOM 884 CG2 VAL A 40 -6.752 10.612 -4.628 1.00 0.42 C ATOM 0 H VAL A 40 -5.709 9.904 -1.899 1.00 0.30 H new ATOM 0 HA VAL A 40 -8.548 9.384 -2.014 1.00 0.38 H new ATOM 0 HB VAL A 40 -8.193 9.054 -4.612 1.00 0.45 H new ATOM 0 HG11 VAL A 40 -9.327 11.239 -4.937 1.00 0.59 H new ATOM 0 HG12 VAL A 40 -9.989 10.340 -3.551 1.00 0.59 H new ATOM 0 HG13 VAL A 40 -8.874 11.700 -3.279 1.00 0.59 H new ATOM 0 HG21 VAL A 40 -7.031 10.978 -5.616 1.00 0.42 H new ATOM 0 HG22 VAL A 40 -6.446 11.451 -4.003 1.00 0.42 H new ATOM 0 HG23 VAL A 40 -5.925 9.909 -4.722 1.00 0.42 H new ATOM 894 N ASN A 41 -7.962 7.051 -3.073 1.00 0.50 N ATOM 895 CA ASN A 41 -7.595 5.664 -3.209 1.00 0.55 C ATOM 896 C ASN A 41 -6.638 5.500 -4.366 1.00 0.44 C ATOM 897 O ASN A 41 -6.560 6.359 -5.244 1.00 0.43 O ATOM 898 CB ASN A 41 -8.830 4.793 -3.408 1.00 0.78 C ATOM 899 CG ASN A 41 -9.894 5.462 -4.242 1.00 1.16 C ATOM 900 OD1 ASN A 41 -9.856 5.431 -5.472 1.00 1.73 O ATOM 901 ND2 ASN A 41 -10.866 6.043 -3.565 1.00 1.16 N ATOM 0 H ASN A 41 -8.942 7.250 -3.272 1.00 0.50 H new ATOM 0 HA ASN A 41 -7.102 5.341 -2.292 1.00 0.55 H new ATOM 0 HB2 ASN A 41 -8.536 3.858 -3.886 1.00 0.78 H new ATOM 0 HB3 ASN A 41 -9.247 4.536 -2.434 1.00 0.78 H new ATOM 0 HD21 ASN A 41 -11.634 6.495 -4.061 1.00 1.16 H new ATOM 0 HD22 ASN A 41 -10.850 6.040 -2.545 1.00 1.16 H new ATOM 908 N ARG A 42 -5.929 4.395 -4.371 1.00 0.46 N ATOM 909 CA ARG A 42 -4.827 4.209 -5.286 1.00 0.39 C ATOM 910 C ARG A 42 -5.315 3.468 -6.518 1.00 0.45 C ATOM 911 O ARG A 42 -5.653 2.293 -6.429 1.00 0.51 O ATOM 912 CB ARG A 42 -3.716 3.432 -4.572 1.00 0.48 C ATOM 913 CG ARG A 42 -2.309 3.634 -5.130 1.00 1.13 C ATOM 914 CD ARG A 42 -2.114 3.095 -6.536 1.00 1.57 C ATOM 915 NE ARG A 42 -0.692 3.060 -6.884 1.00 2.08 N ATOM 916 CZ ARG A 42 -0.190 2.492 -7.982 1.00 2.71 C ATOM 917 NH1 ARG A 42 -0.991 2.025 -8.932 1.00 3.32 N ATOM 918 NH2 ARG A 42 1.124 2.427 -8.145 1.00 3.14 N ATOM 0 H ARG A 42 -6.098 3.606 -3.747 1.00 0.46 H new ATOM 0 HA ARG A 42 -4.428 5.171 -5.606 1.00 0.39 H new ATOM 0 HB2 ARG A 42 -3.715 3.718 -3.520 1.00 0.48 H new ATOM 0 HB3 ARG A 42 -3.955 2.369 -4.614 1.00 0.48 H new ATOM 0 HG2 ARG A 42 -2.078 4.699 -5.126 1.00 1.13 H new ATOM 0 HG3 ARG A 42 -1.594 3.150 -4.465 1.00 1.13 H new ATOM 0 HD2 ARG A 42 -2.536 2.093 -6.608 1.00 1.57 H new ATOM 0 HD3 ARG A 42 -2.653 3.720 -7.248 1.00 1.57 H new ATOM 0 HE ARG A 42 -0.037 3.503 -6.239 1.00 2.08 H new ATOM 0 HH11 ARG A 42 -2.003 2.098 -8.827 1.00 3.32 H new ATOM 0 HH12 ARG A 42 -0.594 1.593 -9.767 1.00 3.32 H new ATOM 0 HH21 ARG A 42 1.746 2.810 -7.433 1.00 3.14 H new ATOM 0 HH22 ARG A 42 1.513 1.994 -8.982 1.00 3.14 H new