USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=19 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 12 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 14 THR OG1 : rot 180:sc= 0.0137 USER MOD Set 2.1: A 7 CYS SG : rot -151:sc= 0.684 USER MOD Set 2.2: A 9 ASN :FLIP amide:sc= 1.1 X(o=3.5,f=4) USER MOD Set 2.3: A 10 CYS SG : rot -11:sc= 1.65 USER MOD Set 2.4: A 28 CYS SG : rot -127:sc= 0.463 USER MOD Set 2.5: A 31 CYS SG : rot 88:sc= 0.0704 USER MOD Set 2.6: A 41 ASN : amide:sc= 0 X(o=4,f=3.5) USER MOD Single : A 5 THR OG1 : rot 25:sc= 0.885 USER MOD Single : A 6 CYS SG : rot 180:sc= -2.37 USER MOD Single : A 11 GLN :FLIP amide:sc= 0.51 F(o=-0.39,f=0.51) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -90:sc= -0.228 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.106! C(o=0.11!,f=-13!) USER MOD Single : A 23 ASN : amide:sc= -0.0606 K(o=-0.061,f=-0.92) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.246 F(o=-2,f=-0.25) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -162:sc= -0.059 (180deg=-0.319) USER MOD Single : A 38 HIS : no HE2:sc= 0.641 K(o=0.64,f=-3.3!) USER MOD Single : A 39 ASN :FLIP amide:sc=-0.000569 F(o=-0.58,f=-0.00057) USER MOD ----------------------------------------------------------------- ATOM 359 N THR A 5 -2.848 -9.299 7.276 1.00 0.26 N ATOM 360 CA THR A 5 -4.033 -8.502 7.014 1.00 0.18 C ATOM 361 C THR A 5 -4.394 -8.522 5.528 1.00 0.14 C ATOM 362 O THR A 5 -3.698 -9.150 4.738 1.00 0.15 O ATOM 363 CB THR A 5 -3.788 -7.061 7.490 1.00 0.25 C ATOM 364 OG1 THR A 5 -2.678 -7.055 8.403 1.00 0.38 O ATOM 365 CG2 THR A 5 -5.017 -6.496 8.202 1.00 0.34 C ATOM 0 HA THR A 5 -4.874 -8.929 7.561 1.00 0.18 H new ATOM 0 HB THR A 5 -3.578 -6.441 6.619 1.00 0.25 H new ATOM 0 HG1 THR A 5 -2.097 -7.822 8.217 1.00 0.38 H new ATOM 0 HG21 THR A 5 -4.812 -5.476 8.527 1.00 0.34 H new ATOM 0 HG22 THR A 5 -5.866 -6.496 7.518 1.00 0.34 H new ATOM 0 HG23 THR A 5 -5.250 -7.113 9.070 1.00 0.34 H new ATOM 373 N CYS A 6 -5.493 -7.858 5.164 1.00 0.15 N ATOM 374 CA CYS A 6 -5.923 -7.750 3.767 1.00 0.14 C ATOM 375 C CYS A 6 -6.237 -6.286 3.437 1.00 0.13 C ATOM 376 O CYS A 6 -6.654 -5.532 4.317 1.00 0.15 O ATOM 377 CB CYS A 6 -7.173 -8.602 3.562 1.00 0.17 C ATOM 378 SG CYS A 6 -7.183 -10.180 4.450 1.00 0.86 S ATOM 0 H CYS A 6 -6.107 -7.382 5.825 1.00 0.15 H new ATOM 0 HA CYS A 6 -5.128 -8.102 3.110 1.00 0.14 H new ATOM 0 HB2 CYS A 6 -8.043 -8.023 3.872 1.00 0.17 H new ATOM 0 HB3 CYS A 6 -7.287 -8.802 2.497 1.00 0.17 H new ATOM 0 HG CYS A 6 -8.292 -10.811 4.200 1.00 0.86 H new ATOM 384 N CYS A 7 -6.053 -5.881 2.173 1.00 0.12 N ATOM 385 CA CYS A 7 -6.157 -4.454 1.824 1.00 0.11 C ATOM 386 C CYS A 7 -7.617 -4.015 1.632 1.00 0.10 C ATOM 387 O CYS A 7 -8.339 -4.607 0.834 1.00 0.10 O ATOM 388 CB CYS A 7 -5.338 -4.086 0.558 1.00 0.14 C ATOM 389 SG CYS A 7 -5.478 -2.314 0.162 1.00 0.21 S ATOM 0 H CYS A 7 -5.837 -6.501 1.392 1.00 0.12 H new ATOM 0 HA CYS A 7 -5.733 -3.916 2.672 1.00 0.11 H new ATOM 0 HB2 CYS A 7 -4.290 -4.343 0.714 1.00 0.14 H new ATOM 0 HB3 CYS A 7 -5.689 -4.677 -0.288 1.00 0.14 H new ATOM 0 HG CYS A 7 -5.339 -2.143 -1.119 1.00 0.21 H new ATOM 394 N ALA A 8 -8.022 -2.952 2.353 1.00 0.13 N ATOM 395 CA ALA A 8 -9.344 -2.303 2.214 1.00 0.17 C ATOM 396 C ALA A 8 -9.573 -1.709 0.817 1.00 0.21 C ATOM 397 O ALA A 8 -10.364 -0.779 0.645 1.00 0.31 O ATOM 398 CB ALA A 8 -9.493 -1.192 3.255 1.00 0.18 C ATOM 0 H ALA A 8 -7.433 -2.512 3.060 1.00 0.13 H new ATOM 0 HA ALA A 8 -10.091 -3.081 2.370 1.00 0.17 H new ATOM 0 HB1 ALA A 8 -10.469 -0.719 3.146 1.00 0.18 H new ATOM 0 HB2 ALA A 8 -9.405 -1.616 4.255 1.00 0.18 H new ATOM 0 HB3 ALA A 8 -8.711 -0.447 3.107 1.00 0.18 H new ATOM 404 N ASN A 9 -8.880 -2.242 -0.165 1.00 0.18 N ATOM 405 CA ASN A 9 -8.944 -1.743 -1.529 1.00 0.23 C ATOM 406 C ASN A 9 -8.517 -2.813 -2.537 1.00 0.24 C ATOM 407 O ASN A 9 -9.166 -2.990 -3.565 1.00 0.32 O ATOM 408 CB ASN A 9 -8.069 -0.493 -1.681 1.00 0.26 C ATOM 409 CG ASN A 9 -8.037 0.027 -3.110 1.00 0.38 C ATOM 410 OD1 ASN A 9 -7.086 -0.460 -3.889 1.00 0.53 O flip ATOM 411 ND2 ASN A 9 -8.856 0.852 -3.505 1.00 0.57 N flip ATOM 0 H ASN A 9 -8.253 -3.037 -0.044 1.00 0.18 H new ATOM 0 HA ASN A 9 -9.981 -1.480 -1.739 1.00 0.23 H new ATOM 0 HB2 ASN A 9 -8.443 0.290 -1.021 1.00 0.26 H new ATOM 0 HB3 ASN A 9 -7.053 -0.723 -1.359 1.00 0.26 H new ATOM 0 HD21 ASN A 9 -9.574 1.202 -2.871 1.00 0.57 H new ATOM 0 HD22 ASN A 9 -8.818 1.187 -4.468 1.00 0.57 H new ATOM 418 N CYS A 10 -7.425 -3.531 -2.254 1.00 0.21 N ATOM 419 CA CYS A 10 -6.911 -4.503 -3.218 1.00 0.28 C ATOM 420 C CYS A 10 -7.111 -5.941 -2.736 1.00 0.22 C ATOM 421 O CYS A 10 -6.848 -6.889 -3.474 1.00 0.31 O ATOM 422 CB CYS A 10 -5.424 -4.240 -3.512 1.00 0.52 C ATOM 423 SG CYS A 10 -4.999 -2.506 -3.635 1.00 0.76 S ATOM 0 H CYS A 10 -6.893 -3.460 -1.387 1.00 0.21 H new ATOM 0 HA CYS A 10 -7.481 -4.380 -4.139 1.00 0.28 H new ATOM 0 HB2 CYS A 10 -4.823 -4.695 -2.725 1.00 0.52 H new ATOM 0 HB3 CYS A 10 -5.156 -4.736 -4.445 1.00 0.52 H new ATOM 0 HG CYS A 10 -6.086 -1.795 -3.676 1.00 0.76 H new ATOM 428 N GLN A 11 -7.611 -6.077 -1.505 1.00 0.18 N ATOM 429 CA GLN A 11 -7.729 -7.356 -0.793 1.00 0.21 C ATOM 430 C GLN A 11 -6.519 -8.286 -0.948 1.00 0.26 C ATOM 431 O GLN A 11 -6.612 -9.481 -0.673 1.00 0.34 O ATOM 432 CB GLN A 11 -9.022 -8.064 -1.183 1.00 0.24 C ATOM 433 CG GLN A 11 -10.239 -7.520 -0.453 1.00 0.74 C ATOM 434 CD GLN A 11 -10.152 -7.720 1.052 1.00 1.26 C ATOM 435 OE1 GLN A 11 -10.684 -8.829 1.533 1.00 1.77 O flip ATOM 436 NE2 GLN A 11 -9.619 -6.880 1.777 1.00 1.90 N flip ATOM 0 H GLN A 11 -7.953 -5.284 -0.962 1.00 0.18 H new ATOM 0 HA GLN A 11 -7.756 -7.104 0.267 1.00 0.21 H new ATOM 0 HB2 GLN A 11 -9.175 -7.964 -2.258 1.00 0.24 H new ATOM 0 HB3 GLN A 11 -8.925 -9.129 -0.972 1.00 0.24 H new ATOM 0 HG2 GLN A 11 -10.344 -6.457 -0.670 1.00 0.74 H new ATOM 0 HG3 GLN A 11 -11.135 -8.012 -0.831 1.00 0.74 H new ATOM 0 HE21 GLN A 11 -9.219 -6.035 1.370 1.00 1.90 H new ATOM 0 HE22 GLN A 11 -9.578 -7.029 2.785 1.00 1.90 H new ATOM 445 N THR A 12 -5.386 -7.742 -1.374 1.00 0.25 N ATOM 446 CA THR A 12 -4.146 -8.468 -1.326 1.00 0.26 C ATOM 447 C THR A 12 -3.759 -8.634 0.123 1.00 0.21 C ATOM 448 O THR A 12 -4.117 -7.815 0.973 1.00 0.19 O ATOM 449 CB THR A 12 -2.996 -7.756 -2.084 1.00 0.28 C ATOM 450 OG1 THR A 12 -1.923 -8.682 -2.323 1.00 0.33 O ATOM 451 CG2 THR A 12 -2.452 -6.567 -1.287 1.00 0.24 C ATOM 0 H THR A 12 -5.311 -6.799 -1.755 1.00 0.25 H new ATOM 0 HA THR A 12 -4.299 -9.428 -1.818 1.00 0.26 H new ATOM 0 HB THR A 12 -3.399 -7.390 -3.028 1.00 0.28 H new ATOM 0 HG1 THR A 12 -1.200 -8.228 -2.803 1.00 0.33 H new ATOM 0 HG21 THR A 12 -1.647 -6.091 -1.847 1.00 0.24 H new ATOM 0 HG22 THR A 12 -3.252 -5.846 -1.117 1.00 0.24 H new ATOM 0 HG23 THR A 12 -2.069 -6.916 -0.328 1.00 0.24 H new ATOM 459 N THR A 13 -3.062 -9.695 0.397 1.00 0.22 N ATOM 460 CA THR A 13 -2.588 -9.958 1.732 1.00 0.23 C ATOM 461 C THR A 13 -1.091 -10.132 1.699 1.00 0.26 C ATOM 462 O THR A 13 -0.448 -10.436 2.704 1.00 0.42 O ATOM 463 CB THR A 13 -3.290 -11.184 2.330 1.00 0.28 C ATOM 464 OG1 THR A 13 -3.191 -12.296 1.424 1.00 0.33 O ATOM 465 CG2 THR A 13 -4.754 -10.860 2.592 1.00 0.28 C ATOM 0 H THR A 13 -2.804 -10.403 -0.291 1.00 0.22 H new ATOM 0 HA THR A 13 -2.827 -9.112 2.377 1.00 0.23 H new ATOM 0 HB THR A 13 -2.807 -11.449 3.271 1.00 0.28 H new ATOM 0 HG1 THR A 13 -3.640 -13.076 1.813 1.00 0.33 H new ATOM 0 HG21 THR A 13 -5.250 -11.733 3.017 1.00 0.28 H new ATOM 0 HG22 THR A 13 -4.823 -10.027 3.292 1.00 0.28 H new ATOM 0 HG23 THR A 13 -5.240 -10.587 1.655 1.00 0.28 H new ATOM 473 N THR A 14 -0.549 -9.917 0.513 1.00 0.22 N ATOM 474 CA THR A 14 0.870 -9.923 0.303 1.00 0.26 C ATOM 475 C THR A 14 1.409 -8.508 0.410 1.00 0.23 C ATOM 476 O THR A 14 1.765 -7.883 -0.589 1.00 0.36 O ATOM 477 CB THR A 14 1.200 -10.493 -1.081 1.00 0.38 C ATOM 478 OG1 THR A 14 0.028 -11.097 -1.651 1.00 1.26 O ATOM 479 CG2 THR A 14 2.295 -11.524 -0.976 1.00 1.04 C ATOM 0 H THR A 14 -1.093 -9.733 -0.330 1.00 0.22 H new ATOM 0 HA THR A 14 1.335 -10.549 1.064 1.00 0.26 H new ATOM 0 HB THR A 14 1.539 -9.679 -1.721 1.00 0.38 H new ATOM 0 HG1 THR A 14 0.244 -11.458 -2.536 1.00 1.26 H new ATOM 0 HG21 THR A 14 2.518 -11.920 -1.967 1.00 1.04 H new ATOM 0 HG22 THR A 14 3.190 -11.063 -0.559 1.00 1.04 H new ATOM 0 HG23 THR A 14 1.969 -12.336 -0.326 1.00 1.04 H new ATOM 487 N THR A 15 1.442 -8.002 1.623 1.00 0.17 N ATOM 488 CA THR A 15 1.897 -6.643 1.868 1.00 0.17 C ATOM 489 C THR A 15 2.496 -6.547 3.274 1.00 0.20 C ATOM 490 O THR A 15 1.914 -7.048 4.232 1.00 0.26 O ATOM 491 CB THR A 15 0.775 -5.583 1.682 1.00 0.20 C ATOM 492 OG1 THR A 15 0.201 -5.707 0.375 1.00 0.40 O ATOM 493 CG2 THR A 15 1.349 -4.188 1.838 1.00 0.29 C ATOM 0 H THR A 15 1.159 -8.510 2.461 1.00 0.17 H new ATOM 0 HA THR A 15 2.659 -6.418 1.122 1.00 0.17 H new ATOM 0 HB THR A 15 0.008 -5.749 2.438 1.00 0.20 H new ATOM 0 HG1 THR A 15 0.690 -5.135 -0.253 1.00 0.40 H new ATOM 0 HG21 THR A 15 0.556 -3.452 1.706 1.00 0.29 H new ATOM 0 HG22 THR A 15 1.781 -4.082 2.833 1.00 0.29 H new ATOM 0 HG23 THR A 15 2.123 -4.027 1.087 1.00 0.29 H new ATOM 501 N THR A 16 3.667 -5.934 3.393 1.00 0.25 N ATOM 502 CA THR A 16 4.360 -5.867 4.676 1.00 0.31 C ATOM 503 C THR A 16 4.099 -4.540 5.399 1.00 0.25 C ATOM 504 O THR A 16 4.487 -4.359 6.554 1.00 0.30 O ATOM 505 CB THR A 16 5.877 -6.040 4.473 1.00 0.43 C ATOM 506 OG1 THR A 16 6.119 -7.037 3.472 1.00 0.51 O ATOM 507 CG2 THR A 16 6.562 -6.456 5.766 1.00 0.54 C ATOM 0 H THR A 16 4.156 -5.478 2.622 1.00 0.25 H new ATOM 0 HA THR A 16 3.971 -6.677 5.293 1.00 0.31 H new ATOM 0 HB THR A 16 6.286 -5.081 4.156 1.00 0.43 H new ATOM 0 HG1 THR A 16 7.085 -7.144 3.344 1.00 0.51 H new ATOM 0 HG21 THR A 16 7.632 -6.570 5.591 1.00 0.54 H new ATOM 0 HG22 THR A 16 6.398 -5.692 6.526 1.00 0.54 H new ATOM 0 HG23 THR A 16 6.147 -7.404 6.109 1.00 0.54 H new ATOM 515 N LEU A 17 3.436 -3.612 4.724 1.00 0.21 N ATOM 516 CA LEU A 17 3.230 -2.270 5.291 1.00 0.21 C ATOM 517 C LEU A 17 1.750 -1.900 5.273 1.00 0.18 C ATOM 518 O LEU A 17 1.258 -1.301 4.317 1.00 0.29 O ATOM 519 CB LEU A 17 4.059 -1.250 4.498 1.00 0.35 C ATOM 520 CG LEU A 17 4.086 0.179 5.054 1.00 0.45 C ATOM 521 CD1 LEU A 17 4.393 0.174 6.544 1.00 0.79 C ATOM 522 CD2 LEU A 17 5.122 1.014 4.312 1.00 0.76 C ATOM 0 H LEU A 17 3.034 -3.751 3.797 1.00 0.21 H new ATOM 0 HA LEU A 17 3.560 -2.264 6.330 1.00 0.21 H new ATOM 0 HB2 LEU A 17 5.085 -1.614 4.439 1.00 0.35 H new ATOM 0 HB3 LEU A 17 3.674 -1.214 3.479 1.00 0.35 H new ATOM 0 HG LEU A 17 3.100 0.620 4.906 1.00 0.45 H new ATOM 0 HD11 LEU A 17 4.407 1.198 6.916 1.00 0.79 H new ATOM 0 HD12 LEU A 17 3.626 -0.393 7.072 1.00 0.79 H new ATOM 0 HD13 LEU A 17 5.366 -0.287 6.713 1.00 0.79 H new ATOM 0 HD21 LEU A 17 5.131 2.026 4.716 1.00 0.76 H new ATOM 0 HD22 LEU A 17 6.108 0.565 4.436 1.00 0.76 H new ATOM 0 HD23 LEU A 17 4.870 1.049 3.252 1.00 0.76 H new ATOM 534 N TRP A 18 1.046 -2.274 6.333 1.00 0.13 N ATOM 535 CA TRP A 18 -0.382 -2.030 6.420 1.00 0.11 C ATOM 536 C TRP A 18 -0.687 -0.692 7.095 1.00 0.12 C ATOM 537 O TRP A 18 -0.709 -0.591 8.322 1.00 0.18 O ATOM 538 CB TRP A 18 -1.082 -3.170 7.199 1.00 0.11 C ATOM 539 CG TRP A 18 -0.933 -4.506 6.546 1.00 0.10 C ATOM 540 CD1 TRP A 18 -0.042 -5.472 6.879 1.00 0.12 C ATOM 541 CD2 TRP A 18 -1.686 -5.019 5.450 1.00 0.08 C ATOM 542 NE1 TRP A 18 -0.202 -6.562 6.075 1.00 0.12 N ATOM 543 CE2 TRP A 18 -1.203 -6.310 5.189 1.00 0.09 C ATOM 544 CE3 TRP A 18 -2.721 -4.518 4.671 1.00 0.09 C ATOM 545 CZ2 TRP A 18 -1.717 -7.108 4.189 1.00 0.09 C ATOM 546 CZ3 TRP A 18 -3.248 -5.305 3.673 1.00 0.09 C ATOM 547 CH2 TRP A 18 -2.755 -6.590 3.436 1.00 0.08 C ATOM 0 H TRP A 18 1.444 -2.748 7.144 1.00 0.13 H new ATOM 0 HA TRP A 18 -0.765 -1.996 5.400 1.00 0.11 H new ATOM 0 HB2 TRP A 18 -0.671 -3.218 8.208 1.00 0.11 H new ATOM 0 HB3 TRP A 18 -2.142 -2.937 7.297 1.00 0.11 H new ATOM 0 HD1 TRP A 18 0.690 -5.390 7.669 1.00 0.12 H new ATOM 0 HE1 TRP A 18 0.340 -7.424 6.129 1.00 0.12 H new ATOM 0 HE3 TRP A 18 -3.107 -3.525 4.846 1.00 0.09 H new ATOM 0 HZ2 TRP A 18 -1.325 -8.097 4.001 1.00 0.09 H new ATOM 0 HZ3 TRP A 18 -4.054 -4.924 3.064 1.00 0.09 H new ATOM 0 HH2 TRP A 18 -3.192 -7.190 2.651 1.00 0.08 H new ATOM 558 N ARG A 19 -0.928 0.321 6.281 1.00 0.12 N ATOM 559 CA ARG A 19 -1.370 1.641 6.776 1.00 0.13 C ATOM 560 C ARG A 19 -2.898 1.667 6.878 1.00 0.13 C ATOM 561 O ARG A 19 -3.560 0.723 6.465 1.00 0.15 O ATOM 562 CB ARG A 19 -0.863 2.738 5.825 1.00 0.19 C ATOM 563 CG ARG A 19 0.100 2.197 4.777 1.00 0.28 C ATOM 564 CD ARG A 19 1.021 3.267 4.205 1.00 0.29 C ATOM 565 NE ARG A 19 1.983 3.737 5.205 1.00 0.61 N ATOM 566 CZ ARG A 19 1.786 4.782 6.007 1.00 1.00 C ATOM 567 NH1 ARG A 19 0.653 5.469 5.945 1.00 2.03 N ATOM 568 NH2 ARG A 19 2.726 5.137 6.873 1.00 1.09 N ATOM 0 H ARG A 19 -0.828 0.268 5.267 1.00 0.12 H new ATOM 0 HA ARG A 19 -0.957 1.824 7.768 1.00 0.13 H new ATOM 0 HB2 ARG A 19 -1.713 3.205 5.327 1.00 0.19 H new ATOM 0 HB3 ARG A 19 -0.366 3.516 6.404 1.00 0.19 H new ATOM 0 HG2 ARG A 19 0.704 1.405 5.221 1.00 0.28 H new ATOM 0 HG3 ARG A 19 -0.471 1.746 3.966 1.00 0.28 H new ATOM 0 HD2 ARG A 19 1.556 2.866 3.344 1.00 0.29 H new ATOM 0 HD3 ARG A 19 0.426 4.107 3.847 1.00 0.29 H new ATOM 0 HE ARG A 19 2.863 3.230 5.293 1.00 0.61 H new ATOM 0 HH11 ARG A 19 -0.072 5.198 5.281 1.00 2.03 H new ATOM 0 HH12 ARG A 19 0.507 6.268 6.561 1.00 2.03 H new ATOM 0 HH21 ARG A 19 3.598 4.610 6.924 1.00 1.09 H new ATOM 0 HH22 ARG A 19 2.577 5.937 7.488 1.00 1.09 H new ATOM 582 N ARG A 20 -3.454 2.725 7.464 1.00 0.15 N ATOM 583 CA ARG A 20 -4.898 2.856 7.597 1.00 0.17 C ATOM 584 C ARG A 20 -5.460 3.874 6.615 1.00 0.19 C ATOM 585 O ARG A 20 -4.788 4.843 6.260 1.00 0.25 O ATOM 586 CB ARG A 20 -5.258 3.284 9.016 1.00 0.28 C ATOM 587 CG ARG A 20 -5.101 2.203 10.068 1.00 1.13 C ATOM 588 CD ARG A 20 -5.272 0.794 9.508 1.00 1.98 C ATOM 589 NE ARG A 20 -4.824 -0.238 10.451 1.00 2.63 N ATOM 590 CZ ARG A 20 -5.620 -1.153 11.011 1.00 3.24 C ATOM 591 NH1 ARG A 20 -6.936 -1.090 10.858 1.00 3.59 N ATOM 592 NH2 ARG A 20 -5.097 -2.113 11.765 1.00 3.90 N ATOM 0 H ARG A 20 -2.923 3.504 7.854 1.00 0.15 H new ATOM 0 HA ARG A 20 -5.336 1.882 7.377 1.00 0.17 H new ATOM 0 HB2 ARG A 20 -4.634 4.134 9.293 1.00 0.28 H new ATOM 0 HB3 ARG A 20 -6.291 3.631 9.024 1.00 0.28 H new ATOM 0 HG2 ARG A 20 -4.115 2.289 10.524 1.00 1.13 H new ATOM 0 HG3 ARG A 20 -5.834 2.365 10.859 1.00 1.13 H new ATOM 0 HD2 ARG A 20 -6.321 0.628 9.262 1.00 1.98 H new ATOM 0 HD3 ARG A 20 -4.709 0.704 8.579 1.00 1.98 H new ATOM 0 HE ARG A 20 -3.834 -0.258 10.696 1.00 2.63 H new ATOM 0 HH11 ARG A 20 -7.350 -0.337 10.308 1.00 3.59 H new ATOM 0 HH12 ARG A 20 -7.534 -1.794 11.290 1.00 3.59 H new ATOM 0 HH21 ARG A 20 -4.089 -2.151 11.916 1.00 3.90 H new ATOM 0 HH22 ARG A 20 -5.703 -2.812 12.193 1.00 3.90 H new ATOM 606 N ASN A 21 -6.696 3.644 6.186 1.00 0.18 N ATOM 607 CA ASN A 21 -7.395 4.593 5.323 1.00 0.18 C ATOM 608 C ASN A 21 -8.245 5.543 6.178 1.00 0.17 C ATOM 609 O ASN A 21 -8.142 5.486 7.406 1.00 0.17 O ATOM 610 CB ASN A 21 -8.286 3.895 4.264 1.00 0.19 C ATOM 611 CG ASN A 21 -9.599 3.319 4.810 1.00 0.17 C ATOM 612 OD1 ASN A 21 -9.986 3.543 5.958 1.00 0.18 O ATOM 613 ND2 ASN A 21 -10.307 2.571 3.982 1.00 0.20 N ATOM 0 H ASN A 21 -7.235 2.810 6.420 1.00 0.18 H new ATOM 0 HA ASN A 21 -6.635 5.155 4.780 1.00 0.18 H new ATOM 0 HB2 ASN A 21 -8.519 4.611 3.476 1.00 0.19 H new ATOM 0 HB3 ASN A 21 -7.715 3.089 3.803 1.00 0.19 H new ATOM 0 HD21 ASN A 21 -11.192 2.167 4.289 1.00 0.20 H new ATOM 0 HD22 ASN A 21 -9.969 2.398 3.035 1.00 0.20 H new ATOM 620 N ALA A 22 -9.142 6.328 5.555 1.00 0.19 N ATOM 621 CA ALA A 22 -9.901 7.374 6.251 1.00 0.24 C ATOM 622 C ALA A 22 -10.660 6.867 7.484 1.00 0.26 C ATOM 623 O ALA A 22 -10.940 7.636 8.406 1.00 0.36 O ATOM 624 CB ALA A 22 -10.884 8.012 5.286 1.00 0.29 C ATOM 0 H ALA A 22 -9.358 6.253 4.561 1.00 0.19 H new ATOM 0 HA ALA A 22 -9.171 8.101 6.608 1.00 0.24 H new ATOM 0 HB1 ALA A 22 -11.448 8.789 5.802 1.00 0.29 H new ATOM 0 HB2 ALA A 22 -10.340 8.453 4.451 1.00 0.29 H new ATOM 0 HB3 ALA A 22 -11.571 7.253 4.911 1.00 0.29 H new ATOM 630 N ASN A 23 -10.973 5.582 7.520 1.00 0.25 N ATOM 631 CA ASN A 23 -11.802 5.037 8.578 1.00 0.33 C ATOM 632 C ASN A 23 -10.935 4.288 9.564 1.00 0.24 C ATOM 633 O ASN A 23 -11.402 3.804 10.596 1.00 0.35 O ATOM 634 CB ASN A 23 -12.844 4.086 8.000 1.00 0.51 C ATOM 635 CG ASN A 23 -13.971 3.804 8.976 1.00 0.85 C ATOM 636 OD1 ASN A 23 -14.367 4.676 9.751 1.00 1.16 O ATOM 637 ND2 ASN A 23 -14.482 2.583 8.974 1.00 1.61 N ATOM 0 H ASN A 23 -10.665 4.899 6.828 1.00 0.25 H new ATOM 0 HA ASN A 23 -12.312 5.858 9.082 1.00 0.33 H new ATOM 0 HB2 ASN A 23 -13.256 4.514 7.086 1.00 0.51 H new ATOM 0 HB3 ASN A 23 -12.363 3.148 7.723 1.00 0.51 H new ATOM 0 HD21 ASN A 23 -15.227 2.341 9.628 1.00 1.61 H new ATOM 0 HD22 ASN A 23 -14.131 1.884 8.319 1.00 1.61 H new ATOM 644 N GLY A 24 -9.655 4.206 9.246 1.00 0.17 N ATOM 645 CA GLY A 24 -8.771 3.380 10.009 1.00 0.20 C ATOM 646 C GLY A 24 -8.744 1.980 9.455 1.00 0.18 C ATOM 647 O GLY A 24 -8.406 1.030 10.156 1.00 0.22 O ATOM 0 H GLY A 24 -9.219 4.702 8.469 1.00 0.17 H new ATOM 0 HA2 GLY A 24 -7.766 3.802 9.994 1.00 0.20 H new ATOM 0 HA3 GLY A 24 -9.092 3.359 11.050 1.00 0.20 H new ATOM 651 N ASP A 25 -9.090 1.854 8.182 1.00 0.15 N ATOM 652 CA ASP A 25 -9.173 0.535 7.559 1.00 0.16 C ATOM 653 C ASP A 25 -7.831 0.194 6.945 1.00 0.16 C ATOM 654 O ASP A 25 -7.209 1.034 6.301 1.00 0.26 O ATOM 655 CB ASP A 25 -10.270 0.435 6.487 1.00 0.20 C ATOM 656 CG ASP A 25 -11.073 -0.847 6.614 1.00 0.63 C ATOM 657 OD1 ASP A 25 -11.413 -1.457 5.581 1.00 1.27 O ATOM 658 OD2 ASP A 25 -11.379 -1.251 7.754 1.00 0.71 O ATOM 0 H ASP A 25 -9.315 2.635 7.565 1.00 0.15 H new ATOM 0 HA ASP A 25 -9.438 -0.175 8.343 1.00 0.16 H new ATOM 0 HB2 ASP A 25 -10.939 1.292 6.571 1.00 0.20 H new ATOM 0 HB3 ASP A 25 -9.815 0.482 5.497 1.00 0.20 H new ATOM 663 N PRO A 26 -7.362 -1.030 7.164 1.00 0.11 N ATOM 664 CA PRO A 26 -6.034 -1.457 6.735 1.00 0.10 C ATOM 665 C PRO A 26 -5.874 -1.461 5.222 1.00 0.08 C ATOM 666 O PRO A 26 -6.709 -1.997 4.495 1.00 0.11 O ATOM 667 CB PRO A 26 -5.890 -2.876 7.301 1.00 0.14 C ATOM 668 CG PRO A 26 -7.282 -3.330 7.603 1.00 0.21 C ATOM 669 CD PRO A 26 -8.097 -2.083 7.865 1.00 0.21 C ATOM 0 HA PRO A 26 -5.266 -0.771 7.093 1.00 0.10 H new ATOM 0 HB2 PRO A 26 -5.409 -3.538 6.581 1.00 0.14 H new ATOM 0 HB3 PRO A 26 -5.273 -2.879 8.199 1.00 0.14 H new ATOM 0 HG2 PRO A 26 -7.695 -3.894 6.767 1.00 0.21 H new ATOM 0 HG3 PRO A 26 -7.294 -3.990 8.470 1.00 0.21 H new ATOM 0 HD2 PRO A 26 -9.113 -2.182 7.484 1.00 0.21 H new ATOM 0 HD3 PRO A 26 -8.175 -1.873 8.932 1.00 0.21 H new ATOM 677 N VAL A 27 -4.785 -0.878 4.757 1.00 0.07 N ATOM 678 CA VAL A 27 -4.514 -0.794 3.328 1.00 0.08 C ATOM 679 C VAL A 27 -3.086 -1.193 3.047 1.00 0.10 C ATOM 680 O VAL A 27 -2.201 -1.023 3.885 1.00 0.11 O ATOM 681 CB VAL A 27 -4.773 0.608 2.690 1.00 0.10 C ATOM 682 CG1 VAL A 27 -6.209 0.750 2.230 1.00 0.12 C ATOM 683 CG2 VAL A 27 -4.436 1.776 3.610 1.00 0.12 C ATOM 0 H VAL A 27 -4.070 -0.453 5.347 1.00 0.07 H new ATOM 0 HA VAL A 27 -5.224 -1.481 2.867 1.00 0.08 H new ATOM 0 HB VAL A 27 -4.097 0.653 1.836 1.00 0.10 H new ATOM 0 HG11 VAL A 27 -6.355 1.737 1.791 1.00 0.12 H new ATOM 0 HG12 VAL A 27 -6.430 -0.014 1.485 1.00 0.12 H new ATOM 0 HG13 VAL A 27 -6.878 0.630 3.082 1.00 0.12 H new ATOM 0 HG21 VAL A 27 -4.642 2.715 3.096 1.00 0.12 H new ATOM 0 HG22 VAL A 27 -5.044 1.715 4.513 1.00 0.12 H new ATOM 0 HG23 VAL A 27 -3.381 1.734 3.879 1.00 0.12 H new ATOM 693 N CYS A 28 -2.876 -1.733 1.857 1.00 0.12 N ATOM 694 CA CYS A 28 -1.564 -2.141 1.427 1.00 0.15 C ATOM 695 C CYS A 28 -0.725 -0.867 1.227 1.00 0.13 C ATOM 696 O CYS A 28 -1.310 0.219 1.132 1.00 0.15 O ATOM 697 CB CYS A 28 -1.740 -2.949 0.129 1.00 0.19 C ATOM 698 SG CYS A 28 -2.009 -1.943 -1.349 1.00 0.22 S ATOM 0 H CYS A 28 -3.612 -1.897 1.170 1.00 0.12 H new ATOM 0 HA CYS A 28 -1.048 -2.771 2.152 1.00 0.15 H new ATOM 0 HB2 CYS A 28 -0.854 -3.566 -0.023 1.00 0.19 H new ATOM 0 HB3 CYS A 28 -2.584 -3.628 0.250 1.00 0.19 H new ATOM 0 HG CYS A 28 -3.080 -2.351 -1.962 1.00 0.22 H new ATOM 703 N ASN A 29 0.612 -0.964 1.154 1.00 0.13 N ATOM 704 CA ASN A 29 1.445 0.229 1.207 1.00 0.17 C ATOM 705 C ASN A 29 1.064 1.213 0.127 1.00 0.15 C ATOM 706 O ASN A 29 0.931 2.390 0.406 1.00 0.16 O ATOM 707 CB ASN A 29 2.954 -0.126 1.118 1.00 0.27 C ATOM 708 CG ASN A 29 3.656 0.517 -0.080 1.00 0.70 C ATOM 709 OD1 ASN A 29 3.898 1.835 -0.052 1.00 1.52 O flip ATOM 710 ND2 ASN A 29 3.937 -0.166 -1.061 1.00 0.40 N flip ATOM 0 H ASN A 29 1.123 -1.842 1.060 1.00 0.13 H new ATOM 0 HA ASN A 29 1.269 0.702 2.173 1.00 0.17 H new ATOM 0 HB2 ASN A 29 3.450 0.192 2.035 1.00 0.27 H new ATOM 0 HB3 ASN A 29 3.063 -1.209 1.056 1.00 0.27 H new ATOM 0 HD21 ASN A 29 3.743 -1.167 -1.058 1.00 0.40 H new ATOM 0 HD22 ASN A 29 4.365 0.268 -1.879 1.00 0.40 H new ATOM 717 N ALA A 30 0.893 0.730 -1.087 1.00 0.17 N ATOM 718 CA ALA A 30 0.479 1.587 -2.201 1.00 0.18 C ATOM 719 C ALA A 30 -0.709 2.457 -1.831 1.00 0.20 C ATOM 720 O ALA A 30 -0.706 3.652 -2.077 1.00 0.19 O ATOM 721 CB ALA A 30 0.134 0.784 -3.430 1.00 0.21 C ATOM 0 H ALA A 30 1.032 -0.249 -1.336 1.00 0.17 H new ATOM 0 HA ALA A 30 1.334 2.226 -2.423 1.00 0.18 H new ATOM 0 HB1 ALA A 30 -0.168 1.458 -4.232 1.00 0.21 H new ATOM 0 HB2 ALA A 30 1.005 0.211 -3.746 1.00 0.21 H new ATOM 0 HB3 ALA A 30 -0.685 0.103 -3.201 1.00 0.21 H new ATOM 727 N CYS A 31 -1.711 1.856 -1.218 1.00 0.26 N ATOM 728 CA CYS A 31 -2.939 2.568 -0.888 1.00 0.30 C ATOM 729 C CYS A 31 -2.732 3.602 0.201 1.00 0.32 C ATOM 730 O CYS A 31 -3.183 4.737 0.067 1.00 0.41 O ATOM 731 CB CYS A 31 -4.039 1.596 -0.527 1.00 0.34 C ATOM 732 SG CYS A 31 -4.637 0.651 -1.932 1.00 0.39 S ATOM 0 H CYS A 31 -1.702 0.876 -0.937 1.00 0.26 H new ATOM 0 HA CYS A 31 -3.246 3.116 -1.779 1.00 0.30 H new ATOM 0 HB2 CYS A 31 -3.672 0.909 0.235 1.00 0.34 H new ATOM 0 HB3 CYS A 31 -4.871 2.146 -0.087 1.00 0.34 H new ATOM 0 HG CYS A 31 -3.915 -0.421 -2.073 1.00 0.39 H new ATOM 737 N GLY A 32 -2.041 3.232 1.261 1.00 0.28 N ATOM 738 CA GLY A 32 -1.744 4.213 2.289 1.00 0.29 C ATOM 739 C GLY A 32 -0.760 5.248 1.782 1.00 0.30 C ATOM 740 O GLY A 32 -0.909 6.430 2.046 1.00 0.46 O ATOM 0 H GLY A 32 -1.684 2.292 1.432 1.00 0.28 H new ATOM 0 HA2 GLY A 32 -2.664 4.705 2.605 1.00 0.29 H new ATOM 0 HA3 GLY A 32 -1.332 3.713 3.166 1.00 0.29 H new ATOM 744 N LEU A 33 0.223 4.803 1.012 1.00 0.19 N ATOM 745 CA LEU A 33 1.248 5.694 0.479 1.00 0.16 C ATOM 746 C LEU A 33 0.608 6.677 -0.467 1.00 0.14 C ATOM 747 O LEU A 33 0.829 7.882 -0.366 1.00 0.15 O ATOM 748 CB LEU A 33 2.351 4.909 -0.244 1.00 0.16 C ATOM 749 CG LEU A 33 3.564 5.711 -0.703 1.00 0.19 C ATOM 750 CD1 LEU A 33 4.845 4.909 -0.531 1.00 0.48 C ATOM 751 CD2 LEU A 33 3.408 6.072 -2.157 1.00 0.54 C ATOM 0 H LEU A 33 0.334 3.826 0.741 1.00 0.19 H new ATOM 0 HA LEU A 33 1.711 6.226 1.310 1.00 0.16 H new ATOM 0 HB2 LEU A 33 2.697 4.116 0.419 1.00 0.16 H new ATOM 0 HB3 LEU A 33 1.911 4.426 -1.116 1.00 0.16 H new ATOM 0 HG LEU A 33 3.627 6.612 -0.093 1.00 0.19 H new ATOM 0 HD11 LEU A 33 5.695 5.504 -0.866 1.00 0.48 H new ATOM 0 HD12 LEU A 33 4.974 4.651 0.520 1.00 0.48 H new ATOM 0 HD13 LEU A 33 4.785 3.996 -1.124 1.00 0.48 H new ATOM 0 HD21 LEU A 33 4.275 6.645 -2.485 1.00 0.54 H new ATOM 0 HD22 LEU A 33 3.329 5.162 -2.751 1.00 0.54 H new ATOM 0 HD23 LEU A 33 2.507 6.671 -2.289 1.00 0.54 H new ATOM 763 N TYR A 34 -0.231 6.172 -1.362 1.00 0.14 N ATOM 764 CA TYR A 34 -0.756 6.999 -2.397 1.00 0.16 C ATOM 765 C TYR A 34 -1.821 7.932 -1.857 1.00 0.13 C ATOM 766 O TYR A 34 -1.864 9.109 -2.223 1.00 0.15 O ATOM 767 CB TYR A 34 -1.292 6.132 -3.529 1.00 0.24 C ATOM 768 CG TYR A 34 -1.949 6.858 -4.669 1.00 0.25 C ATOM 769 CD1 TYR A 34 -3.277 7.244 -4.590 1.00 0.26 C ATOM 770 CD2 TYR A 34 -1.261 7.090 -5.844 1.00 0.30 C ATOM 771 CE1 TYR A 34 -3.901 7.849 -5.656 1.00 0.32 C ATOM 772 CE2 TYR A 34 -1.872 7.706 -6.913 1.00 0.35 C ATOM 773 CZ TYR A 34 -3.195 8.081 -6.817 1.00 0.36 C ATOM 774 OH TYR A 34 -3.815 8.680 -7.889 1.00 0.44 O ATOM 0 H TYR A 34 -0.549 5.203 -1.378 1.00 0.14 H new ATOM 0 HA TYR A 34 0.045 7.622 -2.793 1.00 0.16 H new ATOM 0 HB2 TYR A 34 -0.467 5.543 -3.929 1.00 0.24 H new ATOM 0 HB3 TYR A 34 -2.012 5.429 -3.110 1.00 0.24 H new ATOM 0 HD1 TYR A 34 -3.830 7.068 -3.679 1.00 0.26 H new ATOM 0 HD2 TYR A 34 -0.229 6.784 -5.925 1.00 0.30 H new ATOM 0 HE1 TYR A 34 -4.938 8.141 -5.584 1.00 0.32 H new ATOM 0 HE2 TYR A 34 -1.318 7.894 -7.821 1.00 0.35 H new ATOM 0 HH TYR A 34 -3.177 8.771 -8.627 1.00 0.44 H new ATOM 784 N TYR A 35 -2.684 7.418 -0.987 1.00 0.14 N ATOM 785 CA TYR A 35 -3.663 8.273 -0.334 1.00 0.17 C ATOM 786 C TYR A 35 -2.972 9.361 0.483 1.00 0.16 C ATOM 787 O TYR A 35 -3.535 10.427 0.702 1.00 0.20 O ATOM 788 CB TYR A 35 -4.608 7.470 0.560 1.00 0.24 C ATOM 789 CG TYR A 35 -5.748 8.283 1.118 1.00 0.30 C ATOM 790 CD1 TYR A 35 -6.990 8.266 0.514 1.00 0.35 C ATOM 791 CD2 TYR A 35 -5.584 9.065 2.243 1.00 0.50 C ATOM 792 CE1 TYR A 35 -8.032 9.000 1.011 1.00 0.42 C ATOM 793 CE2 TYR A 35 -6.620 9.806 2.757 1.00 0.57 C ATOM 794 CZ TYR A 35 -7.838 9.780 2.150 1.00 0.45 C ATOM 795 OH TYR A 35 -8.894 10.513 2.642 1.00 0.57 O ATOM 0 H TYR A 35 -2.725 6.434 -0.723 1.00 0.14 H new ATOM 0 HA TYR A 35 -4.257 8.741 -1.119 1.00 0.17 H new ATOM 0 HB2 TYR A 35 -5.014 6.635 -0.012 1.00 0.24 H new ATOM 0 HB3 TYR A 35 -4.039 7.044 1.386 1.00 0.24 H new ATOM 0 HD1 TYR A 35 -7.142 7.661 -0.368 1.00 0.35 H new ATOM 0 HD2 TYR A 35 -4.620 9.095 2.730 1.00 0.50 H new ATOM 0 HE1 TYR A 35 -8.996 8.975 0.525 1.00 0.42 H new ATOM 0 HE2 TYR A 35 -6.469 10.408 3.641 1.00 0.57 H new ATOM 0 HH TYR A 35 -8.607 11.005 3.439 1.00 0.57 H new ATOM 805 N LYS A 36 -1.751 9.119 0.926 1.00 0.15 N ATOM 806 CA LYS A 36 -1.048 10.135 1.677 1.00 0.21 C ATOM 807 C LYS A 36 -0.670 11.270 0.763 1.00 0.22 C ATOM 808 O LYS A 36 -0.860 12.444 1.083 1.00 0.32 O ATOM 809 CB LYS A 36 0.214 9.588 2.329 1.00 0.28 C ATOM 810 CG LYS A 36 0.094 9.338 3.833 1.00 0.38 C ATOM 811 CD LYS A 36 -0.833 8.203 4.217 1.00 0.50 C ATOM 812 CE LYS A 36 -2.294 8.603 4.202 1.00 0.84 C ATOM 813 NZ LYS A 36 -2.616 9.610 5.248 1.00 1.23 N ATOM 0 H LYS A 36 -1.238 8.249 0.782 1.00 0.15 H new ATOM 0 HA LYS A 36 -1.717 10.482 2.464 1.00 0.21 H new ATOM 0 HB2 LYS A 36 0.485 8.653 1.839 1.00 0.28 H new ATOM 0 HB3 LYS A 36 1.031 10.288 2.154 1.00 0.28 H new ATOM 0 HG2 LYS A 36 1.086 9.129 4.232 1.00 0.38 H new ATOM 0 HG3 LYS A 36 -0.256 10.252 4.312 1.00 0.38 H new ATOM 0 HD2 LYS A 36 -0.683 7.370 3.530 1.00 0.50 H new ATOM 0 HD3 LYS A 36 -0.569 7.847 5.213 1.00 0.50 H new ATOM 0 HE2 LYS A 36 -2.547 9.007 3.222 1.00 0.84 H new ATOM 0 HE3 LYS A 36 -2.912 7.718 4.351 1.00 0.84 H new ATOM 0 HZ1 LYS A 36 -3.644 9.628 5.408 1.00 1.23 H new ATOM 0 HZ2 LYS A 36 -2.133 9.357 6.134 1.00 1.23 H new ATOM 0 HZ3 LYS A 36 -2.297 10.549 4.935 1.00 1.23 H new ATOM 827 N LEU A 37 -0.155 10.903 -0.389 1.00 0.20 N ATOM 828 CA LEU A 37 0.306 11.875 -1.346 1.00 0.24 C ATOM 829 C LEU A 37 -0.880 12.621 -1.942 1.00 0.25 C ATOM 830 O LEU A 37 -0.850 13.837 -2.109 1.00 0.31 O ATOM 831 CB LEU A 37 1.077 11.197 -2.488 1.00 0.29 C ATOM 832 CG LEU A 37 1.915 9.987 -2.092 1.00 0.49 C ATOM 833 CD1 LEU A 37 2.269 9.166 -3.316 1.00 1.19 C ATOM 834 CD2 LEU A 37 3.188 10.396 -1.375 1.00 0.67 C ATOM 0 H LEU A 37 -0.046 9.933 -0.684 1.00 0.20 H new ATOM 0 HA LEU A 37 0.967 12.568 -0.825 1.00 0.24 H new ATOM 0 HB2 LEU A 37 0.362 10.887 -3.251 1.00 0.29 H new ATOM 0 HB3 LEU A 37 1.733 11.936 -2.948 1.00 0.29 H new ATOM 0 HG LEU A 37 1.314 9.387 -1.408 1.00 0.49 H new ATOM 0 HD11 LEU A 37 2.867 8.306 -3.016 1.00 1.19 H new ATOM 0 HD12 LEU A 37 1.355 8.822 -3.800 1.00 1.19 H new ATOM 0 HD13 LEU A 37 2.839 9.780 -4.013 1.00 1.19 H new ATOM 0 HD21 LEU A 37 3.758 9.506 -1.109 1.00 0.67 H new ATOM 0 HD22 LEU A 37 3.787 11.028 -2.030 1.00 0.67 H new ATOM 0 HD23 LEU A 37 2.935 10.948 -0.470 1.00 0.67 H new ATOM 846 N HIS A 38 -1.929 11.866 -2.256 1.00 0.23 N ATOM 847 CA HIS A 38 -2.973 12.349 -3.151 1.00 0.28 C ATOM 848 C HIS A 38 -4.370 12.368 -2.527 1.00 0.30 C ATOM 849 O HIS A 38 -5.325 12.810 -3.163 1.00 0.37 O ATOM 850 CB HIS A 38 -2.959 11.489 -4.414 1.00 0.29 C ATOM 851 CG HIS A 38 -1.715 11.688 -5.232 1.00 0.35 C ATOM 852 ND1 HIS A 38 -1.293 10.811 -6.205 1.00 1.00 N ATOM 853 CD2 HIS A 38 -0.768 12.655 -5.172 1.00 1.02 C ATOM 854 CE1 HIS A 38 -0.139 11.226 -6.697 1.00 0.77 C ATOM 855 NE2 HIS A 38 0.196 12.346 -6.092 1.00 0.69 N ATOM 0 H HIS A 38 -2.077 10.920 -1.904 1.00 0.23 H new ATOM 0 HA HIS A 38 -2.751 13.391 -3.382 1.00 0.28 H new ATOM 0 HB2 HIS A 38 -3.042 10.439 -4.135 1.00 0.29 H new ATOM 0 HB3 HIS A 38 -3.832 11.728 -5.022 1.00 0.29 H new ATOM 0 HD1 HIS A 38 -1.793 9.972 -6.500 1.00 1.00 H new ATOM 0 HD2 HIS A 38 -0.773 13.514 -4.517 1.00 1.02 H new ATOM 0 HE1 HIS A 38 0.433 10.729 -7.467 1.00 0.77 H new ATOM 864 N ASN A 39 -4.479 11.893 -1.287 1.00 0.26 N ATOM 865 CA ASN A 39 -5.763 11.883 -0.547 1.00 0.30 C ATOM 866 C ASN A 39 -6.854 11.105 -1.264 1.00 0.32 C ATOM 867 O ASN A 39 -8.029 11.458 -1.173 1.00 0.40 O ATOM 868 CB ASN A 39 -6.265 13.297 -0.349 1.00 0.39 C ATOM 869 CG ASN A 39 -5.607 14.069 0.797 1.00 1.01 C ATOM 870 OD1 ASN A 39 -5.273 13.413 1.913 1.00 1.57 O flip ATOM 871 ND2 ASN A 39 -5.414 15.280 0.682 1.00 1.87 N flip ATOM 0 H ASN A 39 -3.695 11.506 -0.762 1.00 0.26 H new ATOM 0 HA ASN A 39 -5.555 11.396 0.406 1.00 0.30 H new ATOM 0 HB2 ASN A 39 -6.112 13.852 -1.274 1.00 0.39 H new ATOM 0 HB3 ASN A 39 -7.340 13.262 -0.172 1.00 0.39 H new ATOM 0 HD21 ASN A 39 -5.677 15.759 -0.179 1.00 1.87 H new ATOM 0 HD22 ASN A 39 -4.991 15.804 1.448 1.00 1.87 H new ATOM 878 N VAL A 40 -6.479 10.048 -1.949 1.00 0.30 N ATOM 879 CA VAL A 40 -7.457 9.206 -2.630 1.00 0.38 C ATOM 880 C VAL A 40 -6.979 7.782 -2.699 1.00 0.37 C ATOM 881 O VAL A 40 -5.798 7.503 -2.495 1.00 0.30 O ATOM 882 CB VAL A 40 -7.815 9.675 -4.059 1.00 0.45 C ATOM 883 CG1 VAL A 40 -9.027 10.574 -4.038 1.00 0.59 C ATOM 884 CG2 VAL A 40 -6.664 10.396 -4.727 1.00 0.42 C ATOM 0 H VAL A 40 -5.510 9.746 -2.054 1.00 0.30 H new ATOM 0 HA VAL A 40 -8.362 9.286 -2.028 1.00 0.38 H new ATOM 0 HB VAL A 40 -8.035 8.778 -4.639 1.00 0.45 H new ATOM 0 HG11 VAL A 40 -9.261 10.892 -5.054 1.00 0.59 H new ATOM 0 HG12 VAL A 40 -9.876 10.031 -3.623 1.00 0.59 H new ATOM 0 HG13 VAL A 40 -8.820 11.449 -3.422 1.00 0.59 H new ATOM 0 HG21 VAL A 40 -6.962 10.707 -5.728 1.00 0.42 H new ATOM 0 HG22 VAL A 40 -6.394 11.274 -4.140 1.00 0.42 H new ATOM 0 HG23 VAL A 40 -5.806 9.727 -4.795 1.00 0.42 H new ATOM 894 N ASN A 41 -7.908 6.889 -2.980 1.00 0.50 N ATOM 895 CA ASN A 41 -7.595 5.479 -3.087 1.00 0.55 C ATOM 896 C ASN A 41 -6.645 5.250 -4.248 1.00 0.44 C ATOM 897 O ASN A 41 -6.542 6.082 -5.150 1.00 0.43 O ATOM 898 CB ASN A 41 -8.861 4.636 -3.250 1.00 0.78 C ATOM 899 CG ASN A 41 -9.406 4.159 -1.919 1.00 1.16 C ATOM 900 OD1 ASN A 41 -9.080 3.066 -1.451 1.00 1.73 O ATOM 901 ND2 ASN A 41 -10.236 4.975 -1.295 1.00 1.16 N ATOM 0 H ASN A 41 -8.889 7.117 -3.139 1.00 0.50 H new ATOM 0 HA ASN A 41 -7.111 5.164 -2.162 1.00 0.55 H new ATOM 0 HB2 ASN A 41 -9.623 5.223 -3.763 1.00 0.78 H new ATOM 0 HB3 ASN A 41 -8.643 3.775 -3.881 1.00 0.78 H new ATOM 0 HD21 ASN A 41 -10.631 4.709 -0.393 1.00 1.16 H new ATOM 0 HD22 ASN A 41 -10.482 5.872 -1.715 1.00 1.16 H new ATOM 908 N ARG A 42 -5.967 4.120 -4.231 1.00 0.46 N ATOM 909 CA ARG A 42 -4.859 3.890 -5.135 1.00 0.39 C ATOM 910 C ARG A 42 -5.318 3.105 -6.352 1.00 0.45 C ATOM 911 O ARG A 42 -5.660 1.932 -6.231 1.00 0.51 O ATOM 912 CB ARG A 42 -3.771 3.134 -4.378 1.00 0.48 C ATOM 913 CG ARG A 42 -2.345 3.448 -4.805 1.00 1.13 C ATOM 914 CD ARG A 42 -1.983 2.920 -6.180 1.00 1.57 C ATOM 915 NE ARG A 42 -0.592 3.237 -6.511 1.00 2.08 N ATOM 916 CZ ARG A 42 -0.072 3.188 -7.737 1.00 2.71 C ATOM 917 NH1 ARG A 42 -0.814 2.826 -8.772 1.00 3.32 N ATOM 918 NH2 ARG A 42 1.202 3.507 -7.923 1.00 3.14 N ATOM 0 H ARG A 42 -6.165 3.345 -3.599 1.00 0.46 H new ATOM 0 HA ARG A 42 -4.464 4.842 -5.491 1.00 0.39 H new ATOM 0 HB2 ARG A 42 -3.871 3.354 -3.315 1.00 0.48 H new ATOM 0 HB3 ARG A 42 -3.942 2.065 -4.500 1.00 0.48 H new ATOM 0 HG2 ARG A 42 -2.202 4.529 -4.793 1.00 1.13 H new ATOM 0 HG3 ARG A 42 -1.656 3.027 -4.072 1.00 1.13 H new ATOM 0 HD2 ARG A 42 -2.131 1.841 -6.210 1.00 1.57 H new ATOM 0 HD3 ARG A 42 -2.647 3.354 -6.927 1.00 1.57 H new ATOM 0 HE ARG A 42 0.024 3.516 -5.747 1.00 2.08 H new ATOM 0 HH11 ARG A 42 -1.795 2.581 -8.636 1.00 3.32 H new ATOM 0 HH12 ARG A 42 -0.405 2.792 -9.706 1.00 3.32 H new ATOM 0 HH21 ARG A 42 1.778 3.788 -7.130 1.00 3.14 H new ATOM 0 HH22 ARG A 42 1.605 3.471 -8.859 1.00 3.14 H new