USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=18 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 152:sc= 0.558 USER MOD Set 1.2: A 9 ASN :FLIP amide:sc= 0.604 F(o=-1.9,f=0.67) USER MOD Set 1.3: A 10 CYS SG : rot -5:sc= 1.33 USER MOD Set 1.4: A 28 CYS SG : rot -128:sc= 0.741 USER MOD Set 1.5: A 31 CYS SG : rot 91:sc= -2.57! USER MOD Single : A 5 THR OG1 : rot 19:sc= 0.713 USER MOD Single : A 6 CYS SG : rot 180:sc= 0.00701 USER MOD Single : A 11 GLN :FLIP amide:sc=-0.00363 F(o=-0.85,f=-0.0036) USER MOD Single : A 12 THR OG1 : rot -121:sc= -0.687 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= -0.424 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0374! C(o=-0.037!,f=-13!) USER MOD Single : A 23 ASN : amide:sc= -0.0649 X(o=-0.065,f=-0.11) USER MOD Single : A 29 ASN :FLIP amide:sc= -3.68! C(o=-6!,f=-3.7!) 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+ 153:sc= -0.145 (180deg=-0.755) USER MOD Single : A 38 HIS :FLIP no HE2:sc= 0.0853 F(o=-1.2,f=0.085) USER MOD Single : A 39 ASN : amide:sc= -0.313 X(o=-0.31,f=0) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 359 N THR A 5 -3.043 -9.167 7.074 1.00 0.26 N ATOM 360 CA THR A 5 -4.358 -8.574 6.868 1.00 0.18 C ATOM 361 C THR A 5 -4.710 -8.540 5.378 1.00 0.14 C ATOM 362 O THR A 5 -4.012 -9.145 4.572 1.00 0.15 O ATOM 363 CB THR A 5 -4.364 -7.150 7.459 1.00 0.25 C ATOM 364 OG1 THR A 5 -3.494 -7.123 8.595 1.00 0.38 O ATOM 365 CG2 THR A 5 -5.765 -6.726 7.905 1.00 0.34 C ATOM 0 HA THR A 5 -5.110 -9.180 7.372 1.00 0.18 H new ATOM 0 HB THR A 5 -4.029 -6.459 6.686 1.00 0.25 H new ATOM 0 HG1 THR A 5 -2.884 -7.889 8.558 1.00 0.38 H new ATOM 0 HG21 THR A 5 -5.726 -5.717 8.316 1.00 0.34 H new ATOM 0 HG22 THR A 5 -6.440 -6.744 7.050 1.00 0.34 H new ATOM 0 HG23 THR A 5 -6.128 -7.415 8.668 1.00 0.34 H new ATOM 373 N CYS A 6 -5.809 -7.874 5.024 1.00 0.15 N ATOM 374 CA CYS A 6 -6.181 -7.660 3.625 1.00 0.14 C ATOM 375 C CYS A 6 -6.379 -6.178 3.336 1.00 0.13 C ATOM 376 O CYS A 6 -6.764 -5.417 4.222 1.00 0.15 O ATOM 377 CB CYS A 6 -7.456 -8.426 3.315 1.00 0.17 C ATOM 378 SG CYS A 6 -8.808 -8.120 4.475 1.00 0.86 S ATOM 0 H CYS A 6 -6.463 -7.470 5.694 1.00 0.15 H new ATOM 0 HA CYS A 6 -5.374 -8.025 2.990 1.00 0.14 H new ATOM 0 HB2 CYS A 6 -7.788 -8.164 2.311 1.00 0.17 H new ATOM 0 HB3 CYS A 6 -7.233 -9.493 3.309 1.00 0.17 H new ATOM 0 HG CYS A 6 -9.848 -8.816 4.123 1.00 0.86 H new ATOM 384 N CYS A 7 -6.113 -5.765 2.094 1.00 0.12 N ATOM 385 CA CYS A 7 -6.168 -4.344 1.762 1.00 0.11 C ATOM 386 C CYS A 7 -7.614 -3.872 1.552 1.00 0.10 C ATOM 387 O CYS A 7 -8.362 -4.484 0.790 1.00 0.10 O ATOM 388 CB CYS A 7 -5.322 -4.010 0.511 1.00 0.14 C ATOM 389 SG CYS A 7 -5.328 -2.239 0.131 1.00 0.21 S ATOM 0 H CYS A 7 -5.863 -6.380 1.320 1.00 0.12 H new ATOM 0 HA CYS A 7 -5.745 -3.811 2.613 1.00 0.11 H new ATOM 0 HB2 CYS A 7 -4.296 -4.342 0.670 1.00 0.14 H new ATOM 0 HB3 CYS A 7 -5.708 -4.564 -0.345 1.00 0.14 H new ATOM 0 HG CYS A 7 -4.227 -1.923 -0.484 1.00 0.21 H new ATOM 394 N ALA A 8 -7.984 -2.769 2.227 1.00 0.13 N ATOM 395 CA ALA A 8 -9.275 -2.077 2.042 1.00 0.17 C ATOM 396 C ALA A 8 -9.430 -1.485 0.636 1.00 0.21 C ATOM 397 O ALA A 8 -10.147 -0.505 0.434 1.00 0.31 O ATOM 398 CB ALA A 8 -9.431 -0.971 3.080 1.00 0.18 C ATOM 0 H ALA A 8 -7.388 -2.326 2.926 1.00 0.13 H new ATOM 0 HA ALA A 8 -10.057 -2.826 2.171 1.00 0.17 H new ATOM 0 HB1 ALA A 8 -10.387 -0.467 2.934 1.00 0.18 H new ATOM 0 HB2 ALA A 8 -9.398 -1.403 4.080 1.00 0.18 H new ATOM 0 HB3 ALA A 8 -8.621 -0.251 2.969 1.00 0.18 H new ATOM 404 N ASN A 9 -8.735 -2.074 -0.318 1.00 0.18 N ATOM 405 CA ASN A 9 -8.736 -1.614 -1.699 1.00 0.23 C ATOM 406 C ASN A 9 -8.366 -2.746 -2.655 1.00 0.24 C ATOM 407 O ASN A 9 -8.998 -2.909 -3.695 1.00 0.32 O ATOM 408 CB ASN A 9 -7.773 -0.431 -1.875 1.00 0.26 C ATOM 409 CG ASN A 9 -7.647 0.025 -3.328 1.00 0.38 C ATOM 410 OD1 ASN A 9 -6.573 -0.391 -3.990 1.00 0.53 O flip ATOM 411 ND2 ASN A 9 -8.483 0.773 -3.834 1.00 0.57 N flip ATOM 0 H ASN A 9 -8.148 -2.893 -0.158 1.00 0.18 H new ATOM 0 HA ASN A 9 -9.745 -1.281 -1.940 1.00 0.23 H new ATOM 0 HB2 ASN A 9 -8.118 0.405 -1.266 1.00 0.26 H new ATOM 0 HB3 ASN A 9 -6.788 -0.712 -1.502 1.00 0.26 H new ATOM 0 HD21 ASN A 9 -9.295 1.071 -3.293 1.00 0.57 H new ATOM 0 HD22 ASN A 9 -8.364 1.095 -4.794 1.00 0.57 H new ATOM 418 N CYS A 10 -7.354 -3.541 -2.300 1.00 0.21 N ATOM 419 CA CYS A 10 -6.862 -4.566 -3.214 1.00 0.28 C ATOM 420 C CYS A 10 -7.131 -5.990 -2.707 1.00 0.22 C ATOM 421 O CYS A 10 -6.929 -6.957 -3.438 1.00 0.31 O ATOM 422 CB CYS A 10 -5.357 -4.377 -3.454 1.00 0.52 C ATOM 423 SG CYS A 10 -4.851 -2.663 -3.653 1.00 0.76 S ATOM 0 H CYS A 10 -6.869 -3.495 -1.404 1.00 0.21 H new ATOM 0 HA CYS A 10 -7.408 -4.447 -4.150 1.00 0.28 H new ATOM 0 HB2 CYS A 10 -4.810 -4.811 -2.617 1.00 0.52 H new ATOM 0 HB3 CYS A 10 -5.070 -4.935 -4.346 1.00 0.52 H new ATOM 0 HG CYS A 10 -5.902 -1.898 -3.653 1.00 0.76 H new ATOM 428 N GLN A 11 -7.621 -6.103 -1.466 1.00 0.18 N ATOM 429 CA GLN A 11 -7.718 -7.380 -0.737 1.00 0.21 C ATOM 430 C GLN A 11 -6.489 -8.291 -0.887 1.00 0.26 C ATOM 431 O GLN A 11 -6.571 -9.493 -0.627 1.00 0.34 O ATOM 432 CB GLN A 11 -8.996 -8.141 -1.098 1.00 0.24 C ATOM 433 CG GLN A 11 -10.141 -7.861 -0.128 1.00 0.74 C ATOM 434 CD GLN A 11 -11.337 -8.792 -0.275 1.00 1.26 C ATOM 435 OE1 GLN A 11 -11.100 -10.064 -0.572 1.00 1.77 O flip ATOM 436 NE2 GLN A 11 -12.475 -8.375 -0.062 1.00 1.90 N flip ATOM 0 H GLN A 11 -7.965 -5.305 -0.932 1.00 0.18 H new ATOM 0 HA GLN A 11 -7.757 -7.096 0.315 1.00 0.21 H new ATOM 0 HB2 GLN A 11 -9.305 -7.867 -2.107 1.00 0.24 H new ATOM 0 HB3 GLN A 11 -8.787 -9.211 -1.108 1.00 0.24 H new ATOM 0 HG2 GLN A 11 -9.763 -7.935 0.892 1.00 0.74 H new ATOM 0 HG3 GLN A 11 -10.477 -6.834 -0.270 1.00 0.74 H new ATOM 0 HE21 GLN A 11 -12.624 -7.392 0.164 1.00 1.90 H new ATOM 0 HE22 GLN A 11 -13.269 -9.013 -0.111 1.00 1.90 H new ATOM 445 N THR A 12 -5.360 -7.724 -1.298 1.00 0.25 N ATOM 446 CA THR A 12 -4.102 -8.437 -1.276 1.00 0.26 C ATOM 447 C THR A 12 -3.724 -8.727 0.159 1.00 0.21 C ATOM 448 O THR A 12 -4.104 -7.993 1.075 1.00 0.19 O ATOM 449 CB THR A 12 -2.952 -7.647 -1.956 1.00 0.28 C ATOM 450 OG1 THR A 12 -1.833 -8.515 -2.169 1.00 0.33 O ATOM 451 CG2 THR A 12 -2.496 -6.465 -1.101 1.00 0.24 C ATOM 0 H THR A 12 -5.297 -6.769 -1.650 1.00 0.25 H new ATOM 0 HA THR A 12 -4.240 -9.359 -1.840 1.00 0.26 H new ATOM 0 HB THR A 12 -3.330 -7.265 -2.904 1.00 0.28 H new ATOM 0 HG1 THR A 12 -1.048 -8.157 -1.703 1.00 0.33 H new ATOM 0 HG21 THR A 12 -1.690 -5.937 -1.611 1.00 0.24 H new ATOM 0 HG22 THR A 12 -3.333 -5.785 -0.944 1.00 0.24 H new ATOM 0 HG23 THR A 12 -2.139 -6.829 -0.138 1.00 0.24 H new ATOM 459 N THR A 13 -3.010 -9.804 0.345 1.00 0.22 N ATOM 460 CA THR A 13 -2.539 -10.185 1.657 1.00 0.23 C ATOM 461 C THR A 13 -1.049 -10.472 1.602 1.00 0.26 C ATOM 462 O THR A 13 -0.485 -11.128 2.475 1.00 0.42 O ATOM 463 CB THR A 13 -3.316 -11.400 2.194 1.00 0.28 C ATOM 464 OG1 THR A 13 -3.257 -12.479 1.250 1.00 0.33 O ATOM 465 CG2 THR A 13 -4.767 -11.017 2.446 1.00 0.28 C ATOM 0 H THR A 13 -2.737 -10.442 -0.402 1.00 0.22 H new ATOM 0 HA THR A 13 -2.713 -9.358 2.345 1.00 0.23 H new ATOM 0 HB THR A 13 -2.862 -11.722 3.131 1.00 0.28 H new ATOM 0 HG1 THR A 13 -3.753 -13.248 1.601 1.00 0.33 H new ATOM 0 HG21 THR A 13 -5.311 -11.882 2.826 1.00 0.28 H new ATOM 0 HG22 THR A 13 -4.809 -10.211 3.179 1.00 0.28 H new ATOM 0 HG23 THR A 13 -5.222 -10.683 1.514 1.00 0.28 H new ATOM 473 N THR A 14 -0.420 -9.947 0.560 1.00 0.22 N ATOM 474 CA THR A 14 1.020 -10.066 0.401 1.00 0.26 C ATOM 475 C THR A 14 1.655 -8.680 0.506 1.00 0.23 C ATOM 476 O THR A 14 2.307 -8.177 -0.412 1.00 0.36 O ATOM 477 CB THR A 14 1.444 -10.799 -0.914 1.00 0.38 C ATOM 478 OG1 THR A 14 2.863 -10.996 -0.923 1.00 1.26 O ATOM 479 CG2 THR A 14 1.045 -10.055 -2.190 1.00 1.04 C ATOM 0 H THR A 14 -0.886 -9.434 -0.188 1.00 0.22 H new ATOM 0 HA THR A 14 1.390 -10.699 1.207 1.00 0.26 H new ATOM 0 HB THR A 14 0.911 -11.750 -0.915 1.00 0.38 H new ATOM 0 HG1 THR A 14 3.124 -11.457 -1.748 1.00 1.26 H new ATOM 0 HG21 THR A 14 1.372 -10.624 -3.060 1.00 1.04 H new ATOM 0 HG22 THR A 14 -0.038 -9.938 -2.219 1.00 1.04 H new ATOM 0 HG23 THR A 14 1.516 -9.072 -2.201 1.00 1.04 H new ATOM 487 N THR A 15 1.478 -8.079 1.668 1.00 0.17 N ATOM 488 CA THR A 15 1.922 -6.708 1.896 1.00 0.17 C ATOM 489 C THR A 15 2.553 -6.581 3.277 1.00 0.20 C ATOM 490 O THR A 15 1.975 -7.003 4.276 1.00 0.26 O ATOM 491 CB THR A 15 0.787 -5.660 1.732 1.00 0.20 C ATOM 492 OG1 THR A 15 0.112 -5.857 0.485 1.00 0.40 O ATOM 493 CG2 THR A 15 1.376 -4.264 1.767 1.00 0.29 C ATOM 0 H THR A 15 1.029 -8.516 2.473 1.00 0.17 H new ATOM 0 HA THR A 15 2.663 -6.491 1.127 1.00 0.17 H new ATOM 0 HB THR A 15 0.075 -5.780 2.548 1.00 0.20 H new ATOM 0 HG1 THR A 15 0.637 -5.456 -0.238 1.00 0.40 H new ATOM 0 HG21 THR A 15 0.579 -3.530 1.652 1.00 0.29 H new ATOM 0 HG22 THR A 15 1.880 -4.106 2.720 1.00 0.29 H new ATOM 0 HG23 THR A 15 2.093 -4.151 0.954 1.00 0.29 H new ATOM 501 N THR A 16 3.744 -6.007 3.324 1.00 0.25 N ATOM 502 CA THR A 16 4.521 -5.958 4.553 1.00 0.31 C ATOM 503 C THR A 16 4.248 -4.682 5.360 1.00 0.25 C ATOM 504 O THR A 16 4.636 -4.577 6.520 1.00 0.30 O ATOM 505 CB THR A 16 6.023 -6.054 4.215 1.00 0.43 C ATOM 506 OG1 THR A 16 6.205 -7.015 3.165 1.00 0.51 O ATOM 507 CG2 THR A 16 6.840 -6.474 5.426 1.00 0.54 C ATOM 0 H THR A 16 4.196 -5.567 2.522 1.00 0.25 H new ATOM 0 HA THR A 16 4.220 -6.804 5.171 1.00 0.31 H new ATOM 0 HB THR A 16 6.368 -5.070 3.899 1.00 0.43 H new ATOM 0 HG1 THR A 16 7.157 -7.081 2.943 1.00 0.51 H new ATOM 0 HG21 THR A 16 7.893 -6.532 5.152 1.00 0.54 H new ATOM 0 HG22 THR A 16 6.712 -5.742 6.223 1.00 0.54 H new ATOM 0 HG23 THR A 16 6.501 -7.450 5.773 1.00 0.54 H new ATOM 515 N LEU A 17 3.553 -3.725 4.758 1.00 0.21 N ATOM 516 CA LEU A 17 3.366 -2.412 5.412 1.00 0.21 C ATOM 517 C LEU A 17 1.899 -1.975 5.364 1.00 0.18 C ATOM 518 O LEU A 17 1.475 -1.273 4.444 1.00 0.29 O ATOM 519 CB LEU A 17 4.285 -1.360 4.766 1.00 0.35 C ATOM 520 CG LEU A 17 4.498 -0.077 5.564 1.00 0.45 C ATOM 521 CD1 LEU A 17 4.817 -0.396 7.013 1.00 0.79 C ATOM 522 CD2 LEU A 17 5.623 0.739 4.947 1.00 0.76 C ATOM 0 H LEU A 17 3.115 -3.817 3.841 1.00 0.21 H new ATOM 0 HA LEU A 17 3.641 -2.507 6.462 1.00 0.21 H new ATOM 0 HB2 LEU A 17 5.258 -1.818 4.586 1.00 0.35 H new ATOM 0 HB3 LEU A 17 3.872 -1.095 3.793 1.00 0.35 H new ATOM 0 HG LEU A 17 3.578 0.507 5.534 1.00 0.45 H new ATOM 0 HD11 LEU A 17 4.966 0.532 7.566 1.00 0.79 H new ATOM 0 HD12 LEU A 17 3.990 -0.952 7.454 1.00 0.79 H new ATOM 0 HD13 LEU A 17 5.725 -0.997 7.062 1.00 0.79 H new ATOM 0 HD21 LEU A 17 5.768 1.653 5.523 1.00 0.76 H new ATOM 0 HD22 LEU A 17 6.543 0.155 4.956 1.00 0.76 H new ATOM 0 HD23 LEU A 17 5.365 0.995 3.919 1.00 0.76 H new ATOM 534 N TRP A 18 1.137 -2.397 6.369 1.00 0.13 N ATOM 535 CA TRP A 18 -0.289 -2.114 6.446 1.00 0.11 C ATOM 536 C TRP A 18 -0.573 -0.780 7.140 1.00 0.12 C ATOM 537 O TRP A 18 -0.606 -0.701 8.368 1.00 0.18 O ATOM 538 CB TRP A 18 -1.012 -3.228 7.206 1.00 0.11 C ATOM 539 CG TRP A 18 -0.898 -4.569 6.562 1.00 0.10 C ATOM 540 CD1 TRP A 18 -0.004 -5.549 6.863 1.00 0.12 C ATOM 541 CD2 TRP A 18 -1.720 -5.089 5.511 1.00 0.08 C ATOM 542 NE1 TRP A 18 -0.223 -6.632 6.078 1.00 0.12 N ATOM 543 CE2 TRP A 18 -1.264 -6.384 5.242 1.00 0.09 C ATOM 544 CE3 TRP A 18 -2.799 -4.595 4.774 1.00 0.09 C ATOM 545 CZ2 TRP A 18 -1.835 -7.193 4.279 1.00 0.09 C ATOM 546 CZ3 TRP A 18 -3.378 -5.398 3.817 1.00 0.09 C ATOM 547 CH2 TRP A 18 -2.906 -6.683 3.575 1.00 0.08 C ATOM 0 H TRP A 18 1.493 -2.945 7.152 1.00 0.13 H new ATOM 0 HA TRP A 18 -0.656 -2.056 5.421 1.00 0.11 H new ATOM 0 HB2 TRP A 18 -0.609 -3.286 8.217 1.00 0.11 H new ATOM 0 HB3 TRP A 18 -2.067 -2.968 7.297 1.00 0.11 H new ATOM 0 HD1 TRP A 18 0.766 -5.475 7.616 1.00 0.12 H new ATOM 0 HE1 TRP A 18 0.312 -7.500 6.110 1.00 0.12 H new ATOM 0 HE3 TRP A 18 -3.174 -3.598 4.952 1.00 0.09 H new ATOM 0 HZ2 TRP A 18 -1.458 -8.186 4.085 1.00 0.09 H new ATOM 0 HZ3 TRP A 18 -4.213 -5.023 3.244 1.00 0.09 H new ATOM 0 HH2 TRP A 18 -3.386 -7.292 2.823 1.00 0.08 H new ATOM 558 N ARG A 19 -0.785 0.255 6.346 1.00 0.12 N ATOM 559 CA ARG A 19 -1.222 1.568 6.866 1.00 0.13 C ATOM 560 C ARG A 19 -2.742 1.593 7.035 1.00 0.13 C ATOM 561 O ARG A 19 -3.431 0.666 6.618 1.00 0.15 O ATOM 562 CB ARG A 19 -0.786 2.679 5.897 1.00 0.19 C ATOM 563 CG ARG A 19 0.056 2.154 4.749 1.00 0.28 C ATOM 564 CD ARG A 19 1.023 3.192 4.212 1.00 0.29 C ATOM 565 NE ARG A 19 1.847 3.836 5.261 1.00 0.61 N ATOM 566 CZ ARG A 19 2.537 3.210 6.241 1.00 1.00 C ATOM 567 NH1 ARG A 19 2.473 1.899 6.422 1.00 2.03 N ATOM 568 NH2 ARG A 19 3.303 3.924 7.050 1.00 1.09 N ATOM 0 H ARG A 19 -0.665 0.225 5.334 1.00 0.12 H new ATOM 0 HA ARG A 19 -0.759 1.734 7.839 1.00 0.13 H new ATOM 0 HB2 ARG A 19 -1.670 3.175 5.497 1.00 0.19 H new ATOM 0 HB3 ARG A 19 -0.219 3.432 6.444 1.00 0.19 H new ATOM 0 HG2 ARG A 19 0.616 1.280 5.084 1.00 0.28 H new ATOM 0 HG3 ARG A 19 -0.600 1.823 3.944 1.00 0.28 H new ATOM 0 HD2 ARG A 19 1.682 2.720 3.484 1.00 0.29 H new ATOM 0 HD3 ARG A 19 0.460 3.960 3.682 1.00 0.29 H new ATOM 0 HE ARG A 19 1.899 4.854 5.242 1.00 0.61 H new ATOM 0 HH11 ARG A 19 1.889 1.328 5.811 1.00 2.03 H new ATOM 0 HH12 ARG A 19 3.008 1.461 7.172 1.00 2.03 H new ATOM 0 HH21 ARG A 19 3.368 4.935 6.930 1.00 1.09 H new ATOM 0 HH22 ARG A 19 3.828 3.463 7.793 1.00 1.09 H new ATOM 582 N ARG A 20 -3.255 2.641 7.670 1.00 0.15 N ATOM 583 CA ARG A 20 -4.699 2.821 7.820 1.00 0.17 C ATOM 584 C ARG A 20 -5.195 3.906 6.869 1.00 0.19 C ATOM 585 O ARG A 20 -4.448 4.818 6.501 1.00 0.25 O ATOM 586 CB ARG A 20 -5.068 3.171 9.281 1.00 0.28 C ATOM 587 CG ARG A 20 -5.241 4.660 9.586 1.00 1.13 C ATOM 588 CD ARG A 20 -5.176 4.895 11.075 1.00 1.98 C ATOM 589 NE ARG A 20 -5.467 6.282 11.436 1.00 2.63 N ATOM 590 CZ ARG A 20 -4.732 7.006 12.283 1.00 3.24 C ATOM 591 NH1 ARG A 20 -3.641 6.488 12.838 1.00 3.59 N ATOM 592 NH2 ARG A 20 -5.084 8.253 12.567 1.00 3.90 N ATOM 0 H ARG A 20 -2.693 3.381 8.091 1.00 0.15 H new ATOM 0 HA ARG A 20 -5.188 1.880 7.568 1.00 0.17 H new ATOM 0 HB2 ARG A 20 -5.995 2.657 9.534 1.00 0.28 H new ATOM 0 HB3 ARG A 20 -4.294 2.773 9.937 1.00 0.28 H new ATOM 0 HG2 ARG A 20 -4.462 5.235 9.085 1.00 1.13 H new ATOM 0 HG3 ARG A 20 -6.197 5.010 9.196 1.00 1.13 H new ATOM 0 HD2 ARG A 20 -5.886 4.236 11.575 1.00 1.98 H new ATOM 0 HD3 ARG A 20 -4.184 4.629 11.439 1.00 1.98 H new ATOM 0 HE ARG A 20 -6.283 6.724 11.014 1.00 2.63 H new ATOM 0 HH11 ARG A 20 -3.361 5.532 12.617 1.00 3.59 H new ATOM 0 HH12 ARG A 20 -3.083 7.046 13.484 1.00 3.59 H new ATOM 0 HH21 ARG A 20 -5.916 8.658 12.138 1.00 3.90 H new ATOM 0 HH22 ARG A 20 -4.523 8.807 13.214 1.00 3.90 H new ATOM 606 N ASN A 21 -6.453 3.790 6.475 1.00 0.18 N ATOM 607 CA ASN A 21 -7.073 4.762 5.566 1.00 0.18 C ATOM 608 C ASN A 21 -7.954 5.722 6.374 1.00 0.17 C ATOM 609 O ASN A 21 -7.946 5.632 7.596 1.00 0.17 O ATOM 610 CB ASN A 21 -7.878 4.084 4.423 1.00 0.19 C ATOM 611 CG ASN A 21 -9.286 3.601 4.796 1.00 0.17 C ATOM 612 OD1 ASN A 21 -9.816 3.883 5.872 1.00 0.18 O ATOM 613 ND2 ASN A 21 -9.920 2.869 3.890 1.00 0.20 N ATOM 0 H ASN A 21 -7.072 3.034 6.767 1.00 0.18 H new ATOM 0 HA ASN A 21 -6.276 5.323 5.078 1.00 0.18 H new ATOM 0 HB2 ASN A 21 -7.963 4.789 3.596 1.00 0.19 H new ATOM 0 HB3 ASN A 21 -7.306 3.231 4.057 1.00 0.19 H new ATOM 0 HD21 ASN A 21 -10.863 2.529 4.078 1.00 0.20 H new ATOM 0 HD22 ASN A 21 -9.465 2.646 3.005 1.00 0.20 H new ATOM 620 N ALA A 22 -8.767 6.571 5.709 1.00 0.19 N ATOM 621 CA ALA A 22 -9.505 7.647 6.392 1.00 0.24 C ATOM 622 C ALA A 22 -10.385 7.153 7.546 1.00 0.26 C ATOM 623 O ALA A 22 -10.537 7.845 8.550 1.00 0.36 O ATOM 624 CB ALA A 22 -10.360 8.413 5.396 1.00 0.29 C ATOM 0 H ALA A 22 -8.926 6.529 4.702 1.00 0.19 H new ATOM 0 HA ALA A 22 -8.749 8.300 6.828 1.00 0.24 H new ATOM 0 HB1 ALA A 22 -10.900 9.205 5.914 1.00 0.29 H new ATOM 0 HB2 ALA A 22 -9.721 8.851 4.629 1.00 0.29 H new ATOM 0 HB3 ALA A 22 -11.073 7.733 4.930 1.00 0.29 H new ATOM 630 N ASN A 23 -10.938 5.954 7.419 1.00 0.25 N ATOM 631 CA ASN A 23 -11.835 5.411 8.432 1.00 0.33 C ATOM 632 C ASN A 23 -11.011 4.568 9.378 1.00 0.24 C ATOM 633 O ASN A 23 -11.467 4.105 10.423 1.00 0.35 O ATOM 634 CB ASN A 23 -12.940 4.583 7.776 1.00 0.51 C ATOM 635 CG ASN A 23 -13.953 4.045 8.759 1.00 0.85 C ATOM 636 OD1 ASN A 23 -13.823 2.929 9.260 1.00 1.16 O ATOM 637 ND2 ASN A 23 -14.974 4.826 9.034 1.00 1.61 N ATOM 0 H ASN A 23 -10.781 5.337 6.622 1.00 0.25 H new ATOM 0 HA ASN A 23 -12.320 6.216 8.984 1.00 0.33 H new ATOM 0 HB2 ASN A 23 -13.454 5.198 7.037 1.00 0.51 H new ATOM 0 HB3 ASN A 23 -12.488 3.749 7.239 1.00 0.51 H new ATOM 0 HD21 ASN A 23 -15.695 4.513 9.684 1.00 1.61 H new ATOM 0 HD22 ASN A 23 -15.045 5.745 8.597 1.00 1.61 H new ATOM 644 N GLY A 24 -9.764 4.417 8.988 1.00 0.17 N ATOM 645 CA GLY A 24 -8.829 3.612 9.720 1.00 0.20 C ATOM 646 C GLY A 24 -8.854 2.193 9.242 1.00 0.18 C ATOM 647 O GLY A 24 -8.601 1.261 10.001 1.00 0.22 O ATOM 0 H GLY A 24 -9.376 4.853 8.152 1.00 0.17 H new ATOM 0 HA2 GLY A 24 -7.825 4.020 9.606 1.00 0.20 H new ATOM 0 HA3 GLY A 24 -9.068 3.646 10.783 1.00 0.20 H new ATOM 651 N ASP A 25 -9.149 2.039 7.967 1.00 0.15 N ATOM 652 CA ASP A 25 -9.230 0.711 7.371 1.00 0.16 C ATOM 653 C ASP A 25 -7.861 0.333 6.822 1.00 0.16 C ATOM 654 O ASP A 25 -7.180 1.156 6.216 1.00 0.26 O ATOM 655 CB ASP A 25 -10.284 0.619 6.255 1.00 0.20 C ATOM 656 CG ASP A 25 -11.160 -0.617 6.379 1.00 0.63 C ATOM 657 OD1 ASP A 25 -10.763 -1.683 5.858 1.00 1.27 O ATOM 658 OD2 ASP A 25 -12.236 -0.539 7.001 1.00 0.71 O ATOM 0 H ASP A 25 -9.336 2.808 7.323 1.00 0.15 H new ATOM 0 HA ASP A 25 -9.540 0.016 8.152 1.00 0.16 H new ATOM 0 HB2 ASP A 25 -10.912 1.509 6.280 1.00 0.20 H new ATOM 0 HB3 ASP A 25 -9.783 0.609 5.287 1.00 0.20 H new ATOM 663 N PRO A 26 -7.446 -0.908 7.067 1.00 0.11 N ATOM 664 CA PRO A 26 -6.117 -1.411 6.699 1.00 0.10 C ATOM 665 C PRO A 26 -5.867 -1.375 5.195 1.00 0.08 C ATOM 666 O PRO A 26 -6.711 -1.796 4.406 1.00 0.11 O ATOM 667 CB PRO A 26 -6.110 -2.864 7.211 1.00 0.14 C ATOM 668 CG PRO A 26 -7.538 -3.209 7.480 1.00 0.21 C ATOM 669 CD PRO A 26 -8.260 -1.912 7.744 1.00 0.21 C ATOM 0 HA PRO A 26 -5.329 -0.794 7.130 1.00 0.10 H new ATOM 0 HB2 PRO A 26 -5.678 -3.537 6.470 1.00 0.14 H new ATOM 0 HB3 PRO A 26 -5.509 -2.957 8.115 1.00 0.14 H new ATOM 0 HG2 PRO A 26 -7.977 -3.729 6.628 1.00 0.21 H new ATOM 0 HG3 PRO A 26 -7.619 -3.877 8.337 1.00 0.21 H new ATOM 0 HD2 PRO A 26 -9.276 -1.934 7.350 1.00 0.21 H new ATOM 0 HD3 PRO A 26 -8.337 -1.709 8.812 1.00 0.21 H new ATOM 677 N VAL A 27 -4.694 -0.901 4.795 1.00 0.07 N ATOM 678 CA VAL A 27 -4.381 -0.790 3.366 1.00 0.08 C ATOM 679 C VAL A 27 -2.961 -1.230 3.088 1.00 0.10 C ATOM 680 O VAL A 27 -2.073 -1.087 3.929 1.00 0.11 O ATOM 681 CB VAL A 27 -4.585 0.631 2.746 1.00 0.10 C ATOM 682 CG1 VAL A 27 -6.019 0.849 2.302 1.00 0.12 C ATOM 683 CG2 VAL A 27 -4.183 1.765 3.678 1.00 0.12 C ATOM 0 H VAL A 27 -3.952 -0.591 5.423 1.00 0.07 H new ATOM 0 HA VAL A 27 -5.105 -1.449 2.887 1.00 0.08 H new ATOM 0 HB VAL A 27 -3.921 0.655 1.882 1.00 0.10 H new ATOM 0 HG11 VAL A 27 -6.120 1.848 1.877 1.00 0.12 H new ATOM 0 HG12 VAL A 27 -6.284 0.106 1.550 1.00 0.12 H new ATOM 0 HG13 VAL A 27 -6.684 0.751 3.160 1.00 0.12 H new ATOM 0 HG21 VAL A 27 -4.352 2.721 3.182 1.00 0.12 H new ATOM 0 HG22 VAL A 27 -4.782 1.718 4.588 1.00 0.12 H new ATOM 0 HG23 VAL A 27 -3.128 1.670 3.933 1.00 0.12 H new ATOM 693 N CYS A 28 -2.759 -1.771 1.894 1.00 0.12 N ATOM 694 CA CYS A 28 -1.456 -2.209 1.462 1.00 0.15 C ATOM 695 C CYS A 28 -0.593 -0.954 1.228 1.00 0.13 C ATOM 696 O CYS A 28 -1.158 0.145 1.155 1.00 0.15 O ATOM 697 CB CYS A 28 -1.654 -3.052 0.186 1.00 0.19 C ATOM 698 SG CYS A 28 -1.848 -2.096 -1.338 1.00 0.22 S ATOM 0 H CYS A 28 -3.498 -1.915 1.205 1.00 0.12 H new ATOM 0 HA CYS A 28 -0.944 -2.828 2.198 1.00 0.15 H new ATOM 0 HB2 CYS A 28 -0.799 -3.719 0.073 1.00 0.19 H new ATOM 0 HB3 CYS A 28 -2.534 -3.681 0.317 1.00 0.19 H new ATOM 0 HG CYS A 28 -2.923 -2.482 -1.959 1.00 0.22 H new ATOM 703 N ASN A 29 0.743 -1.083 1.110 1.00 0.13 N ATOM 704 CA ASN A 29 1.612 0.091 1.104 1.00 0.17 C ATOM 705 C ASN A 29 1.148 1.118 0.083 1.00 0.15 C ATOM 706 O ASN A 29 0.925 2.268 0.441 1.00 0.16 O ATOM 707 CB ASN A 29 3.094 -0.264 0.869 1.00 0.27 C ATOM 708 CG ASN A 29 4.011 0.907 1.185 1.00 0.70 C ATOM 709 OD1 ASN A 29 3.585 2.117 0.854 1.00 1.52 O flip ATOM 710 ND2 ASN A 29 5.094 0.729 1.720 1.00 0.40 N flip ATOM 0 H ASN A 29 1.229 -1.975 1.020 1.00 0.13 H new ATOM 0 HA ASN A 29 1.538 0.527 2.100 1.00 0.17 H new ATOM 0 HB2 ASN A 29 3.366 -1.117 1.490 1.00 0.27 H new ATOM 0 HB3 ASN A 29 3.235 -0.567 -0.168 1.00 0.27 H new ATOM 0 HD21 ASN A 29 5.394 -0.215 1.963 1.00 0.40 H new ATOM 0 HD22 ASN A 29 5.699 1.525 1.924 1.00 0.40 H new ATOM 717 N ALA A 30 1.000 0.710 -1.166 1.00 0.17 N ATOM 718 CA ALA A 30 0.641 1.630 -2.236 1.00 0.18 C ATOM 719 C ALA A 30 -0.567 2.472 -1.871 1.00 0.20 C ATOM 720 O ALA A 30 -0.573 3.659 -2.098 1.00 0.19 O ATOM 721 CB ALA A 30 0.362 0.900 -3.524 1.00 0.21 C ATOM 0 H ALA A 30 1.123 -0.257 -1.467 1.00 0.17 H new ATOM 0 HA ALA A 30 1.500 2.286 -2.377 1.00 0.18 H new ATOM 0 HB1 ALA A 30 0.097 1.619 -4.300 1.00 0.21 H new ATOM 0 HB2 ALA A 30 1.251 0.348 -3.829 1.00 0.21 H new ATOM 0 HB3 ALA A 30 -0.464 0.205 -3.377 1.00 0.21 H new ATOM 727 N CYS A 31 -1.573 1.850 -1.284 1.00 0.26 N ATOM 728 CA CYS A 31 -2.814 2.543 -0.945 1.00 0.30 C ATOM 729 C CYS A 31 -2.641 3.528 0.203 1.00 0.32 C ATOM 730 O CYS A 31 -3.143 4.650 0.136 1.00 0.41 O ATOM 731 CB CYS A 31 -3.900 1.534 -0.648 1.00 0.34 C ATOM 732 SG CYS A 31 -4.347 0.564 -2.092 1.00 0.39 S ATOM 0 H CYS A 31 -1.560 0.862 -1.029 1.00 0.26 H new ATOM 0 HA CYS A 31 -3.108 3.138 -1.809 1.00 0.30 H new ATOM 0 HB2 CYS A 31 -3.564 0.866 0.145 1.00 0.34 H new ATOM 0 HB3 CYS A 31 -4.783 2.054 -0.275 1.00 0.34 H new ATOM 0 HG CYS A 31 -3.614 -0.509 -2.138 1.00 0.39 H new ATOM 737 N GLY A 32 -1.921 3.132 1.240 1.00 0.28 N ATOM 738 CA GLY A 32 -1.673 4.058 2.333 1.00 0.29 C ATOM 739 C GLY A 32 -0.663 5.114 1.937 1.00 0.30 C ATOM 740 O GLY A 32 -0.710 6.233 2.418 1.00 0.46 O ATOM 0 H GLY A 32 -1.509 2.205 1.348 1.00 0.28 H new ATOM 0 HA2 GLY A 32 -2.607 4.537 2.627 1.00 0.29 H new ATOM 0 HA3 GLY A 32 -1.309 3.510 3.202 1.00 0.29 H new ATOM 744 N LEU A 33 0.253 4.748 1.060 1.00 0.19 N ATOM 745 CA LEU A 33 1.212 5.699 0.512 1.00 0.16 C ATOM 746 C LEU A 33 0.485 6.641 -0.424 1.00 0.14 C ATOM 747 O LEU A 33 0.708 7.850 -0.409 1.00 0.15 O ATOM 748 CB LEU A 33 2.325 4.964 -0.242 1.00 0.16 C ATOM 749 CG LEU A 33 3.426 5.822 -0.870 1.00 0.19 C ATOM 750 CD1 LEU A 33 4.791 5.178 -0.689 1.00 0.48 C ATOM 751 CD2 LEU A 33 3.160 5.990 -2.346 1.00 0.54 C ATOM 0 H LEU A 33 0.356 3.796 0.709 1.00 0.19 H new ATOM 0 HA LEU A 33 1.668 6.264 1.325 1.00 0.16 H new ATOM 0 HB2 LEU A 33 2.795 4.263 0.448 1.00 0.16 H new ATOM 0 HB3 LEU A 33 1.864 4.373 -1.033 1.00 0.16 H new ATOM 0 HG LEU A 33 3.423 6.791 -0.372 1.00 0.19 H new ATOM 0 HD11 LEU A 33 5.554 5.809 -1.145 1.00 0.48 H new ATOM 0 HD12 LEU A 33 5.002 5.064 0.374 1.00 0.48 H new ATOM 0 HD13 LEU A 33 4.797 4.198 -1.167 1.00 0.48 H new ATOM 0 HD21 LEU A 33 3.946 6.601 -2.790 1.00 0.54 H new ATOM 0 HD22 LEU A 33 3.146 5.012 -2.827 1.00 0.54 H new ATOM 0 HD23 LEU A 33 2.196 6.478 -2.489 1.00 0.54 H new ATOM 763 N TYR A 34 -0.420 6.078 -1.221 1.00 0.14 N ATOM 764 CA TYR A 34 -1.060 6.832 -2.256 1.00 0.16 C ATOM 765 C TYR A 34 -2.048 7.825 -1.688 1.00 0.13 C ATOM 766 O TYR A 34 -2.022 9.004 -2.036 1.00 0.15 O ATOM 767 CB TYR A 34 -1.778 5.901 -3.233 1.00 0.24 C ATOM 768 CG TYR A 34 -2.337 6.578 -4.442 1.00 0.25 C ATOM 769 CD1 TYR A 34 -3.629 7.069 -4.454 1.00 0.26 C ATOM 770 CD2 TYR A 34 -1.574 6.695 -5.582 1.00 0.30 C ATOM 771 CE1 TYR A 34 -4.147 7.666 -5.585 1.00 0.32 C ATOM 772 CE2 TYR A 34 -2.076 7.292 -6.714 1.00 0.35 C ATOM 773 CZ TYR A 34 -3.365 7.777 -6.714 1.00 0.36 C ATOM 774 OH TYR A 34 -3.873 8.378 -7.843 1.00 0.44 O ATOM 0 H TYR A 34 -0.715 5.104 -1.158 1.00 0.14 H new ATOM 0 HA TYR A 34 -0.282 7.383 -2.785 1.00 0.16 H new ATOM 0 HB2 TYR A 34 -1.081 5.127 -3.556 1.00 0.24 H new ATOM 0 HB3 TYR A 34 -2.590 5.399 -2.706 1.00 0.24 H new ATOM 0 HD1 TYR A 34 -4.240 6.984 -3.568 1.00 0.26 H new ATOM 0 HD2 TYR A 34 -0.564 6.311 -5.587 1.00 0.30 H new ATOM 0 HE1 TYR A 34 -5.159 8.044 -5.585 1.00 0.32 H new ATOM 0 HE2 TYR A 34 -1.463 7.380 -7.599 1.00 0.35 H new ATOM 0 HH TYR A 34 -3.193 8.376 -8.549 1.00 0.44 H new ATOM 784 N TYR A 35 -2.930 7.345 -0.830 1.00 0.14 N ATOM 785 CA TYR A 35 -3.940 8.203 -0.235 1.00 0.17 C ATOM 786 C TYR A 35 -3.296 9.322 0.564 1.00 0.16 C ATOM 787 O TYR A 35 -3.869 10.401 0.717 1.00 0.20 O ATOM 788 CB TYR A 35 -4.883 7.391 0.659 1.00 0.24 C ATOM 789 CG TYR A 35 -5.969 8.223 1.266 1.00 0.30 C ATOM 790 CD1 TYR A 35 -7.111 8.505 0.559 1.00 0.35 C ATOM 791 CD2 TYR A 35 -5.822 8.764 2.526 1.00 0.50 C ATOM 792 CE1 TYR A 35 -8.094 9.306 1.078 1.00 0.42 C ATOM 793 CE2 TYR A 35 -6.794 9.559 3.070 1.00 0.57 C ATOM 794 CZ TYR A 35 -7.937 9.836 2.344 1.00 0.45 C ATOM 795 OH TYR A 35 -8.914 10.645 2.882 1.00 0.57 O ATOM 0 H TYR A 35 -2.968 6.371 -0.530 1.00 0.14 H new ATOM 0 HA TYR A 35 -4.522 8.646 -1.043 1.00 0.17 H new ATOM 0 HB2 TYR A 35 -5.331 6.589 0.072 1.00 0.24 H new ATOM 0 HB3 TYR A 35 -4.306 6.920 1.454 1.00 0.24 H new ATOM 0 HD1 TYR A 35 -7.238 8.086 -0.428 1.00 0.35 H new ATOM 0 HD2 TYR A 35 -4.926 8.557 3.092 1.00 0.50 H new ATOM 0 HE1 TYR A 35 -8.983 9.521 0.503 1.00 0.42 H new ATOM 0 HE2 TYR A 35 -6.669 9.968 4.062 1.00 0.57 H new ATOM 0 HH TYR A 35 -8.644 10.931 3.780 1.00 0.57 H new ATOM 805 N LYS A 36 -2.088 9.085 1.033 1.00 0.15 N ATOM 806 CA LYS A 36 -1.404 10.062 1.856 1.00 0.21 C ATOM 807 C LYS A 36 -0.819 11.141 0.993 1.00 0.22 C ATOM 808 O LYS A 36 -0.551 12.258 1.430 1.00 0.32 O ATOM 809 CB LYS A 36 -0.309 9.386 2.641 1.00 0.28 C ATOM 810 CG LYS A 36 -0.795 8.815 3.959 1.00 0.38 C ATOM 811 CD LYS A 36 -2.217 8.266 3.891 1.00 0.50 C ATOM 812 CE LYS A 36 -2.857 8.201 5.265 1.00 0.84 C ATOM 813 NZ LYS A 36 -2.985 9.549 5.881 1.00 1.23 N ATOM 0 H LYS A 36 -1.561 8.229 0.860 1.00 0.15 H new ATOM 0 HA LYS A 36 -2.119 10.510 2.546 1.00 0.21 H new ATOM 0 HB2 LYS A 36 0.121 8.585 2.040 1.00 0.28 H new ATOM 0 HB3 LYS A 36 0.489 10.103 2.834 1.00 0.28 H new ATOM 0 HG2 LYS A 36 -0.120 8.019 4.273 1.00 0.38 H new ATOM 0 HG3 LYS A 36 -0.749 9.592 4.723 1.00 0.38 H new ATOM 0 HD2 LYS A 36 -2.820 8.896 3.238 1.00 0.50 H new ATOM 0 HD3 LYS A 36 -2.202 7.270 3.448 1.00 0.50 H new ATOM 0 HE2 LYS A 36 -3.843 7.743 5.185 1.00 0.84 H new ATOM 0 HE3 LYS A 36 -2.260 7.560 5.914 1.00 0.84 H new ATOM 0 HZ1 LYS A 36 -3.784 9.552 6.547 1.00 1.23 H new ATOM 0 HZ2 LYS A 36 -2.109 9.783 6.390 1.00 1.23 H new ATOM 0 HZ3 LYS A 36 -3.152 10.256 5.137 1.00 1.23 H new ATOM 827 N LEU A 37 -0.644 10.774 -0.244 1.00 0.20 N ATOM 828 CA LEU A 37 -0.064 11.653 -1.235 1.00 0.24 C ATOM 829 C LEU A 37 -1.157 12.406 -1.970 1.00 0.25 C ATOM 830 O LEU A 37 -1.022 13.586 -2.280 1.00 0.31 O ATOM 831 CB LEU A 37 0.759 10.850 -2.257 1.00 0.29 C ATOM 832 CG LEU A 37 2.264 10.754 -2.014 1.00 0.49 C ATOM 833 CD1 LEU A 37 2.595 10.569 -0.541 1.00 1.19 C ATOM 834 CD2 LEU A 37 2.846 9.597 -2.816 1.00 0.67 C ATOM 0 H LEU A 37 -0.899 9.853 -0.602 1.00 0.20 H new ATOM 0 HA LEU A 37 0.588 12.358 -0.719 1.00 0.24 H new ATOM 0 HB2 LEU A 37 0.357 9.838 -2.295 1.00 0.29 H new ATOM 0 HB3 LEU A 37 0.602 11.293 -3.241 1.00 0.29 H new ATOM 0 HG LEU A 37 2.707 11.695 -2.339 1.00 0.49 H new ATOM 0 HD11 LEU A 37 3.676 10.506 -0.416 1.00 1.19 H new ATOM 0 HD12 LEU A 37 2.213 11.417 0.027 1.00 1.19 H new ATOM 0 HD13 LEU A 37 2.133 9.651 -0.177 1.00 1.19 H new ATOM 0 HD21 LEU A 37 3.920 9.535 -2.638 1.00 0.67 H new ATOM 0 HD22 LEU A 37 2.372 8.665 -2.507 1.00 0.67 H new ATOM 0 HD23 LEU A 37 2.663 9.762 -3.878 1.00 0.67 H new ATOM 846 N HIS A 38 -2.243 11.703 -2.249 1.00 0.23 N ATOM 847 CA HIS A 38 -3.230 12.176 -3.211 1.00 0.28 C ATOM 848 C HIS A 38 -4.641 12.345 -2.639 1.00 0.30 C ATOM 849 O HIS A 38 -5.535 12.808 -3.347 1.00 0.37 O ATOM 850 CB HIS A 38 -3.240 11.204 -4.383 1.00 0.29 C ATOM 851 CG HIS A 38 -1.905 11.120 -5.059 1.00 0.35 C ATOM 852 ND1 HIS A 38 -1.070 10.072 -5.240 1.00 1.00 N flip ATOM 853 CD2 HIS A 38 -1.237 12.222 -5.550 1.00 1.02 C flip ATOM 854 CE1 HIS A 38 0.074 10.552 -5.822 1.00 0.77 C flip ATOM 855 NE2 HIS A 38 -0.051 11.851 -5.996 1.00 0.69 N flip ATOM 0 H HIS A 38 -2.465 10.803 -1.824 1.00 0.23 H new ATOM 0 HA HIS A 38 -2.936 13.179 -3.521 1.00 0.28 H new ATOM 0 HB2 HIS A 38 -3.530 10.214 -4.030 1.00 0.29 H new ATOM 0 HB3 HIS A 38 -3.993 11.517 -5.106 1.00 0.29 H new ATOM 0 HD1 HIS A 38 -1.257 9.101 -4.989 1.00 1.00 H new ATOM 0 HD2 HIS A 38 -1.623 13.230 -5.567 1.00 1.02 H new ATOM 0 HE1 HIS A 38 0.937 9.962 -6.093 1.00 0.77 H new ATOM 864 N ASN A 39 -4.841 11.957 -1.378 1.00 0.26 N ATOM 865 CA ASN A 39 -6.156 12.077 -0.702 1.00 0.30 C ATOM 866 C ASN A 39 -7.184 11.165 -1.332 1.00 0.32 C ATOM 867 O ASN A 39 -8.387 11.367 -1.164 1.00 0.40 O ATOM 868 CB ASN A 39 -6.725 13.474 -0.800 1.00 0.39 C ATOM 869 CG ASN A 39 -5.958 14.553 -0.027 1.00 1.01 C ATOM 870 OD1 ASN A 39 -5.877 15.695 -0.488 1.00 1.57 O ATOM 871 ND2 ASN A 39 -5.417 14.249 1.165 1.00 1.87 N ATOM 0 H ASN A 39 -4.110 11.553 -0.792 1.00 0.26 H new ATOM 0 HA ASN A 39 -5.967 11.811 0.338 1.00 0.30 H new ATOM 0 HB2 ASN A 39 -6.761 13.760 -1.851 1.00 0.39 H new ATOM 0 HB3 ASN A 39 -7.754 13.455 -0.440 1.00 0.39 H new ATOM 0 HD21 ASN A 39 -4.931 14.967 1.702 1.00 1.87 H new ATOM 0 HD22 ASN A 39 -5.493 13.300 1.532 1.00 1.87 H new ATOM 878 N VAL A 40 -6.728 10.174 -2.056 1.00 0.30 N ATOM 879 CA VAL A 40 -7.641 9.233 -2.674 1.00 0.38 C ATOM 880 C VAL A 40 -7.053 7.845 -2.652 1.00 0.37 C ATOM 881 O VAL A 40 -5.846 7.686 -2.480 1.00 0.30 O ATOM 882 CB VAL A 40 -8.052 9.589 -4.127 1.00 0.45 C ATOM 883 CG1 VAL A 40 -9.290 10.456 -4.135 1.00 0.59 C ATOM 884 CG2 VAL A 40 -6.942 10.288 -4.891 1.00 0.42 C ATOM 0 H VAL A 40 -5.740 9.995 -2.234 1.00 0.30 H new ATOM 0 HA VAL A 40 -8.551 9.284 -2.076 1.00 0.38 H new ATOM 0 HB VAL A 40 -8.260 8.644 -4.629 1.00 0.45 H new ATOM 0 HG11 VAL A 40 -9.561 10.694 -5.164 1.00 0.59 H new ATOM 0 HG12 VAL A 40 -10.111 9.922 -3.658 1.00 0.59 H new ATOM 0 HG13 VAL A 40 -9.092 11.379 -3.589 1.00 0.59 H new ATOM 0 HG21 VAL A 40 -7.282 10.514 -5.901 1.00 0.42 H new ATOM 0 HG22 VAL A 40 -6.677 11.214 -4.381 1.00 0.42 H new ATOM 0 HG23 VAL A 40 -6.068 9.638 -4.940 1.00 0.42 H new ATOM 894 N ASN A 41 -7.902 6.850 -2.814 1.00 0.50 N ATOM 895 CA ASN A 41 -7.454 5.470 -2.800 1.00 0.55 C ATOM 896 C ASN A 41 -6.631 5.184 -4.042 1.00 0.44 C ATOM 897 O ASN A 41 -6.678 5.940 -5.010 1.00 0.43 O ATOM 898 CB ASN A 41 -8.628 4.493 -2.723 1.00 0.78 C ATOM 899 CG ASN A 41 -9.153 4.310 -1.311 1.00 1.16 C ATOM 900 OD1 ASN A 41 -8.685 3.451 -0.564 1.00 1.73 O ATOM 901 ND2 ASN A 41 -10.147 5.097 -0.945 1.00 1.16 N ATOM 0 H ASN A 41 -8.905 6.970 -2.957 1.00 0.50 H new ATOM 0 HA ASN A 41 -6.842 5.328 -1.909 1.00 0.55 H new ATOM 0 HB2 ASN A 41 -9.435 4.852 -3.362 1.00 0.78 H new ATOM 0 HB3 ASN A 41 -8.316 3.526 -3.117 1.00 0.78 H new ATOM 0 HD21 ASN A 41 -10.554 5.005 -0.014 1.00 1.16 H new ATOM 0 HD22 ASN A 41 -10.508 5.797 -1.593 1.00 1.16 H new ATOM 908 N ARG A 42 -5.893 4.085 -4.016 1.00 0.46 N ATOM 909 CA ARG A 42 -4.963 3.767 -5.086 1.00 0.39 C ATOM 910 C ARG A 42 -5.654 2.979 -6.186 1.00 0.45 C ATOM 911 O ARG A 42 -6.036 1.827 -5.970 1.00 0.51 O ATOM 912 CB ARG A 42 -3.772 2.971 -4.535 1.00 0.48 C ATOM 913 CG ARG A 42 -2.801 2.452 -5.590 1.00 1.13 C ATOM 914 CD ARG A 42 -2.212 3.563 -6.443 1.00 1.57 C ATOM 915 NE ARG A 42 -1.154 3.062 -7.319 1.00 2.08 N ATOM 916 CZ ARG A 42 -0.773 3.648 -8.453 1.00 2.71 C ATOM 917 NH1 ARG A 42 -1.381 4.743 -8.886 1.00 3.32 N ATOM 918 NH2 ARG A 42 0.217 3.126 -9.162 1.00 3.14 N ATOM 0 H ARG A 42 -5.921 3.397 -3.263 1.00 0.46 H new ATOM 0 HA ARG A 42 -4.598 4.702 -5.511 1.00 0.39 H new ATOM 0 HB2 ARG A 42 -3.223 3.603 -3.837 1.00 0.48 H new ATOM 0 HB3 ARG A 42 -4.153 2.124 -3.965 1.00 0.48 H new ATOM 0 HG2 ARG A 42 -1.993 1.910 -5.099 1.00 1.13 H new ATOM 0 HG3 ARG A 42 -3.317 1.740 -6.234 1.00 1.13 H new ATOM 0 HD2 ARG A 42 -2.999 4.018 -7.045 1.00 1.57 H new ATOM 0 HD3 ARG A 42 -1.812 4.345 -5.798 1.00 1.57 H new ATOM 0 HE ARG A 42 -0.675 2.205 -7.043 1.00 2.08 H new ATOM 0 HH11 ARG A 42 -2.149 5.146 -8.349 1.00 3.32 H new ATOM 0 HH12 ARG A 42 -1.081 5.183 -9.756 1.00 3.32 H new ATOM 0 HH21 ARG A 42 0.684 2.279 -8.839 1.00 3.14 H new ATOM 0 HH22 ARG A 42 0.512 3.571 -10.031 1.00 3.14 H new