USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 278 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 THR OG1 : rot 180:sc= 0.00607 USER MOD Set 1.2: A 14 THR OG1 : rot 180:sc= 0.00286 USER MOD Set 2.1: A 7 CYS SG : rot 152:sc= 1.36 USER MOD Set 2.2: A 9 ASN : amide:sc= 1.63 K(o=6.2,f=4.8) USER MOD Set 2.3: A 10 CYS SG : rot -54:sc= 0.717 USER MOD Set 2.4: A 28 CYS SG : rot -136:sc= 1.35 USER MOD Set 2.5: A 31 CYS SG : rot 89:sc= 1.1 USER MOD Single : A 5 THR OG1 : rot 25:sc= 0.662 USER MOD Single : A 6 CYS SG : rot 180:sc= 0.077 USER MOD Single : A 11 GLN :FLIP amide:sc= 1.09 F(o=-0.058,f=1.1) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -80:sc= -2.12! USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.0103! C(o=0.01!,f=-10!) USER MOD Single : A 23 ASN : amide:sc= -0.0442 X(o=-0.044,f=-0.3) USER MOD Single : A 29 ASN :FLIP amide:sc= -3.94! C(o=-7.5!,f=-3.9!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= -2.96! USER MOD Single : A 36 LYS NZ :NH3+ 134:sc= -0.162 (180deg=-0.829) USER MOD Single : A 38 HIS : no HE2:sc= 1.51 K(o=1.5,f=-5.4!) USER MOD Single : A 39 ASN : amide:sc= -0.0753 K(o=-0.075,f=-1.4) USER MOD Single : A 41 ASN : amide:sc= -0.193 K(o=-0.19,f=-0.79) USER MOD ----------------------------------------------------------------- ATOM 359 N THR A 5 -2.794 -8.999 7.023 1.00 0.26 N ATOM 360 CA THR A 5 -4.177 -8.548 6.900 1.00 0.18 C ATOM 361 C THR A 5 -4.597 -8.498 5.433 1.00 0.14 C ATOM 362 O THR A 5 -3.914 -9.052 4.579 1.00 0.15 O ATOM 363 CB THR A 5 -4.312 -7.158 7.559 1.00 0.25 C ATOM 364 OG1 THR A 5 -3.430 -7.098 8.683 1.00 0.38 O ATOM 365 CG2 THR A 5 -5.737 -6.890 8.047 1.00 0.34 C ATOM 0 HA THR A 5 -4.837 -9.252 7.407 1.00 0.18 H new ATOM 0 HB THR A 5 -4.062 -6.405 6.812 1.00 0.25 H new ATOM 0 HG1 THR A 5 -2.695 -7.734 8.557 1.00 0.38 H new ATOM 0 HG21 THR A 5 -5.785 -5.901 8.503 1.00 0.34 H new ATOM 0 HG22 THR A 5 -6.425 -6.934 7.203 1.00 0.34 H new ATOM 0 HG23 THR A 5 -6.017 -7.644 8.783 1.00 0.34 H new ATOM 373 N CYS A 6 -5.748 -7.898 5.157 1.00 0.15 N ATOM 374 CA CYS A 6 -6.193 -7.663 3.790 1.00 0.14 C ATOM 375 C CYS A 6 -6.372 -6.181 3.506 1.00 0.13 C ATOM 376 O CYS A 6 -6.698 -5.399 4.402 1.00 0.15 O ATOM 377 CB CYS A 6 -7.500 -8.396 3.549 1.00 0.17 C ATOM 378 SG CYS A 6 -8.505 -8.610 5.040 1.00 0.86 S ATOM 0 H CYS A 6 -6.396 -7.562 5.870 1.00 0.15 H new ATOM 0 HA CYS A 6 -5.425 -8.040 3.114 1.00 0.14 H new ATOM 0 HB2 CYS A 6 -8.081 -7.849 2.806 1.00 0.17 H new ATOM 0 HB3 CYS A 6 -7.283 -9.376 3.125 1.00 0.17 H new ATOM 0 HG CYS A 6 -9.600 -9.242 4.738 1.00 0.86 H new ATOM 384 N CYS A 7 -6.162 -5.800 2.250 1.00 0.12 N ATOM 385 CA CYS A 7 -6.172 -4.395 1.877 1.00 0.11 C ATOM 386 C CYS A 7 -7.596 -3.890 1.624 1.00 0.10 C ATOM 387 O CYS A 7 -8.313 -4.451 0.803 1.00 0.10 O ATOM 388 CB CYS A 7 -5.279 -4.157 0.658 1.00 0.14 C ATOM 389 SG CYS A 7 -5.047 -2.418 0.279 1.00 0.21 S ATOM 0 H CYS A 7 -5.984 -6.443 1.479 1.00 0.12 H new ATOM 0 HA CYS A 7 -5.770 -3.824 2.714 1.00 0.11 H new ATOM 0 HB2 CYS A 7 -4.306 -4.617 0.833 1.00 0.14 H new ATOM 0 HB3 CYS A 7 -5.716 -4.655 -0.207 1.00 0.14 H new ATOM 0 HG CYS A 7 -3.902 -2.252 -0.315 1.00 0.21 H new ATOM 394 N ALA A 8 -7.981 -2.824 2.345 1.00 0.13 N ATOM 395 CA ALA A 8 -9.295 -2.166 2.228 1.00 0.17 C ATOM 396 C ALA A 8 -9.560 -1.558 0.854 1.00 0.21 C ATOM 397 O ALA A 8 -10.377 -0.644 0.719 1.00 0.31 O ATOM 398 CB ALA A 8 -9.409 -1.057 3.262 1.00 0.18 C ATOM 0 H ALA A 8 -7.376 -2.386 3.040 1.00 0.13 H new ATOM 0 HA ALA A 8 -10.034 -2.950 2.390 1.00 0.17 H new ATOM 0 HB1 ALA A 8 -10.382 -0.574 3.171 1.00 0.18 H new ATOM 0 HB2 ALA A 8 -9.305 -1.479 4.261 1.00 0.18 H new ATOM 0 HB3 ALA A 8 -8.622 -0.322 3.095 1.00 0.18 H new ATOM 404 N ASN A 9 -8.894 -2.063 -0.156 1.00 0.18 N ATOM 405 CA ASN A 9 -8.977 -1.476 -1.481 1.00 0.23 C ATOM 406 C ASN A 9 -8.617 -2.480 -2.567 1.00 0.24 C ATOM 407 O ASN A 9 -9.307 -2.565 -3.580 1.00 0.32 O ATOM 408 CB ASN A 9 -8.062 -0.257 -1.587 1.00 0.26 C ATOM 409 CG ASN A 9 -8.113 0.377 -2.966 1.00 0.38 C ATOM 410 OD1 ASN A 9 -9.184 0.689 -3.487 1.00 0.53 O ATOM 411 ND2 ASN A 9 -6.953 0.537 -3.580 1.00 0.57 N ATOM 0 H ASN A 9 -8.287 -2.880 -0.091 1.00 0.18 H new ATOM 0 HA ASN A 9 -10.012 -1.168 -1.632 1.00 0.23 H new ATOM 0 HB2 ASN A 9 -8.353 0.480 -0.839 1.00 0.26 H new ATOM 0 HB3 ASN A 9 -7.037 -0.553 -1.362 1.00 0.26 H new ATOM 0 HD21 ASN A 9 -6.924 0.932 -4.520 1.00 0.57 H new ATOM 0 HD22 ASN A 9 -6.087 0.266 -3.114 1.00 0.57 H new ATOM 418 N CYS A 10 -7.533 -3.234 -2.384 1.00 0.21 N ATOM 419 CA CYS A 10 -7.110 -4.138 -3.445 1.00 0.28 C ATOM 420 C CYS A 10 -7.002 -5.593 -2.951 1.00 0.22 C ATOM 421 O CYS A 10 -6.509 -6.466 -3.666 1.00 0.31 O ATOM 422 CB CYS A 10 -5.798 -3.630 -4.066 1.00 0.52 C ATOM 423 SG CYS A 10 -4.311 -3.921 -3.083 1.00 0.76 S ATOM 0 H CYS A 10 -6.954 -3.238 -1.545 1.00 0.21 H new ATOM 0 HA CYS A 10 -7.873 -4.146 -4.223 1.00 0.28 H new ATOM 0 HB2 CYS A 10 -5.669 -4.105 -5.039 1.00 0.52 H new ATOM 0 HB3 CYS A 10 -5.891 -2.559 -4.244 1.00 0.52 H new ATOM 0 HG CYS A 10 -4.475 -3.428 -1.891 1.00 0.76 H new ATOM 428 N GLN A 11 -7.511 -5.824 -1.731 1.00 0.18 N ATOM 429 CA GLN A 11 -7.554 -7.137 -1.057 1.00 0.21 C ATOM 430 C GLN A 11 -6.311 -8.020 -1.230 1.00 0.26 C ATOM 431 O GLN A 11 -6.402 -9.237 -1.065 1.00 0.34 O ATOM 432 CB GLN A 11 -8.805 -7.910 -1.474 1.00 0.24 C ATOM 433 CG GLN A 11 -10.066 -7.507 -0.719 1.00 0.74 C ATOM 434 CD GLN A 11 -10.704 -6.242 -1.258 1.00 1.26 C ATOM 435 OE1 GLN A 11 -11.648 -6.406 -2.165 1.00 1.77 O flip ATOM 436 NE2 GLN A 11 -10.366 -5.132 -0.853 1.00 1.90 N flip ATOM 0 H GLN A 11 -7.918 -5.079 -1.165 1.00 0.18 H new ATOM 0 HA GLN A 11 -7.580 -6.895 0.005 1.00 0.21 H new ATOM 0 HB2 GLN A 11 -8.971 -7.763 -2.541 1.00 0.24 H new ATOM 0 HB3 GLN A 11 -8.628 -8.975 -1.322 1.00 0.24 H new ATOM 0 HG2 GLN A 11 -10.789 -8.321 -0.770 1.00 0.74 H new ATOM 0 HG3 GLN A 11 -9.822 -7.363 0.334 1.00 0.74 H new ATOM 0 HE21 GLN A 11 -9.631 -5.047 -0.150 1.00 1.90 H new ATOM 0 HE22 GLN A 11 -10.820 -4.295 -1.219 1.00 1.90 H new ATOM 445 N THR A 12 -5.166 -7.440 -1.558 1.00 0.25 N ATOM 446 CA THR A 12 -3.920 -8.164 -1.449 1.00 0.26 C ATOM 447 C THR A 12 -3.655 -8.458 0.016 1.00 0.21 C ATOM 448 O THR A 12 -4.081 -7.708 0.902 1.00 0.19 O ATOM 449 CB THR A 12 -2.712 -7.393 -2.042 1.00 0.28 C ATOM 450 OG1 THR A 12 -1.589 -8.276 -2.173 1.00 0.33 O ATOM 451 CG2 THR A 12 -2.310 -6.216 -1.155 1.00 0.24 C ATOM 0 H THR A 12 -5.079 -6.482 -1.897 1.00 0.25 H new ATOM 0 HA THR A 12 -4.024 -9.082 -2.028 1.00 0.26 H new ATOM 0 HB THR A 12 -3.011 -7.010 -3.018 1.00 0.28 H new ATOM 0 HG1 THR A 12 -0.829 -7.785 -2.549 1.00 0.33 H new ATOM 0 HG21 THR A 12 -1.461 -5.698 -1.600 1.00 0.24 H new ATOM 0 HG22 THR A 12 -3.149 -5.526 -1.064 1.00 0.24 H new ATOM 0 HG23 THR A 12 -2.033 -6.583 -0.167 1.00 0.24 H new ATOM 459 N THR A 13 -2.990 -9.557 0.258 1.00 0.22 N ATOM 460 CA THR A 13 -2.608 -9.936 1.602 1.00 0.23 C ATOM 461 C THR A 13 -1.112 -10.141 1.660 1.00 0.26 C ATOM 462 O THR A 13 -0.543 -10.519 2.685 1.00 0.42 O ATOM 463 CB THR A 13 -3.360 -11.196 2.065 1.00 0.28 C ATOM 464 OG1 THR A 13 -3.324 -12.205 1.044 1.00 0.33 O ATOM 465 CG2 THR A 13 -4.803 -10.851 2.393 1.00 0.28 C ATOM 0 H THR A 13 -2.697 -10.215 -0.464 1.00 0.22 H new ATOM 0 HA THR A 13 -2.883 -9.133 2.285 1.00 0.23 H new ATOM 0 HB THR A 13 -2.870 -11.582 2.959 1.00 0.28 H new ATOM 0 HG1 THR A 13 -3.805 -13.001 1.354 1.00 0.33 H new ATOM 0 HG21 THR A 13 -5.327 -11.749 2.720 1.00 0.28 H new ATOM 0 HG22 THR A 13 -4.827 -10.107 3.189 1.00 0.28 H new ATOM 0 HG23 THR A 13 -5.292 -10.449 1.506 1.00 0.28 H new ATOM 473 N THR A 14 -0.486 -9.870 0.534 1.00 0.22 N ATOM 474 CA THR A 14 0.940 -9.920 0.416 1.00 0.26 C ATOM 475 C THR A 14 1.511 -8.521 0.561 1.00 0.23 C ATOM 476 O THR A 14 1.880 -7.875 -0.424 1.00 0.36 O ATOM 477 CB THR A 14 1.330 -10.500 -0.947 1.00 0.38 C ATOM 478 OG1 THR A 14 0.181 -11.110 -1.559 1.00 1.26 O ATOM 479 CG2 THR A 14 2.413 -11.533 -0.786 1.00 1.04 C ATOM 0 H THR A 14 -0.965 -9.607 -0.328 1.00 0.22 H new ATOM 0 HA THR A 14 1.343 -10.558 1.202 1.00 0.26 H new ATOM 0 HB THR A 14 1.699 -9.691 -1.578 1.00 0.38 H new ATOM 0 HG1 THR A 14 0.432 -11.479 -2.431 1.00 1.26 H new ATOM 0 HG21 THR A 14 2.680 -11.936 -1.763 1.00 1.04 H new ATOM 0 HG22 THR A 14 3.290 -11.073 -0.332 1.00 1.04 H new ATOM 0 HG23 THR A 14 2.054 -12.339 -0.146 1.00 1.04 H new ATOM 487 N THR A 15 1.565 -8.044 1.790 1.00 0.17 N ATOM 488 CA THR A 15 2.014 -6.684 2.043 1.00 0.17 C ATOM 489 C THR A 15 2.670 -6.575 3.416 1.00 0.20 C ATOM 490 O THR A 15 2.173 -7.125 4.399 1.00 0.26 O ATOM 491 CB THR A 15 0.870 -5.648 1.925 1.00 0.20 C ATOM 492 OG1 THR A 15 0.252 -5.754 0.639 1.00 0.40 O ATOM 493 CG2 THR A 15 1.422 -4.248 2.097 1.00 0.29 C ATOM 0 H THR A 15 1.306 -8.571 2.624 1.00 0.17 H new ATOM 0 HA THR A 15 2.748 -6.453 1.271 1.00 0.17 H new ATOM 0 HB THR A 15 0.133 -5.847 2.703 1.00 0.20 H new ATOM 0 HG1 THR A 15 0.798 -5.285 -0.026 1.00 0.40 H new ATOM 0 HG21 THR A 15 0.611 -3.524 2.013 1.00 0.29 H new ATOM 0 HG22 THR A 15 1.888 -4.159 3.078 1.00 0.29 H new ATOM 0 HG23 THR A 15 2.165 -4.052 1.324 1.00 0.29 H new ATOM 501 N THR A 16 3.792 -5.872 3.477 1.00 0.25 N ATOM 502 CA THR A 16 4.533 -5.729 4.718 1.00 0.31 C ATOM 503 C THR A 16 4.198 -4.407 5.423 1.00 0.25 C ATOM 504 O THR A 16 4.548 -4.209 6.586 1.00 0.30 O ATOM 505 CB THR A 16 6.050 -5.807 4.444 1.00 0.43 C ATOM 506 OG1 THR A 16 6.311 -6.842 3.483 1.00 0.51 O ATOM 507 CG2 THR A 16 6.827 -6.102 5.719 1.00 0.54 C ATOM 0 H THR A 16 4.208 -5.392 2.679 1.00 0.25 H new ATOM 0 HA THR A 16 4.241 -6.547 5.376 1.00 0.31 H new ATOM 0 HB THR A 16 6.375 -4.841 4.057 1.00 0.43 H new ATOM 0 HG1 THR A 16 7.274 -6.890 3.308 1.00 0.51 H new ATOM 0 HG21 THR A 16 7.892 -6.151 5.493 1.00 0.54 H new ATOM 0 HG22 THR A 16 6.646 -5.311 6.447 1.00 0.54 H new ATOM 0 HG23 THR A 16 6.500 -7.056 6.132 1.00 0.54 H new ATOM 515 N LEU A 17 3.481 -3.518 4.738 1.00 0.21 N ATOM 516 CA LEU A 17 3.211 -2.179 5.314 1.00 0.21 C ATOM 517 C LEU A 17 1.716 -1.867 5.309 1.00 0.18 C ATOM 518 O LEU A 17 1.195 -1.289 4.358 1.00 0.29 O ATOM 519 CB LEU A 17 3.973 -1.064 4.565 1.00 0.35 C ATOM 520 CG LEU A 17 4.388 0.129 5.440 1.00 0.45 C ATOM 521 CD1 LEU A 17 5.024 -0.343 6.742 1.00 0.79 C ATOM 522 CD2 LEU A 17 5.360 1.037 4.702 1.00 0.76 C ATOM 0 H LEU A 17 3.083 -3.680 3.813 1.00 0.21 H new ATOM 0 HA LEU A 17 3.567 -2.206 6.344 1.00 0.21 H new ATOM 0 HB2 LEU A 17 4.867 -1.494 4.113 1.00 0.35 H new ATOM 0 HB3 LEU A 17 3.348 -0.699 3.750 1.00 0.35 H new ATOM 0 HG LEU A 17 3.483 0.692 5.670 1.00 0.45 H new ATOM 0 HD11 LEU A 17 5.308 0.521 7.342 1.00 0.79 H new ATOM 0 HD12 LEU A 17 4.309 -0.951 7.297 1.00 0.79 H new ATOM 0 HD13 LEU A 17 5.910 -0.938 6.520 1.00 0.79 H new ATOM 0 HD21 LEU A 17 5.637 1.873 5.345 1.00 0.76 H new ATOM 0 HD22 LEU A 17 6.254 0.473 4.435 1.00 0.76 H new ATOM 0 HD23 LEU A 17 4.887 1.417 3.796 1.00 0.76 H new ATOM 534 N TRP A 18 1.039 -2.254 6.382 1.00 0.13 N ATOM 535 CA TRP A 18 -0.391 -2.029 6.512 1.00 0.11 C ATOM 536 C TRP A 18 -0.707 -0.688 7.184 1.00 0.12 C ATOM 537 O TRP A 18 -0.716 -0.573 8.408 1.00 0.18 O ATOM 538 CB TRP A 18 -1.045 -3.174 7.286 1.00 0.11 C ATOM 539 CG TRP A 18 -0.899 -4.502 6.613 1.00 0.10 C ATOM 540 CD1 TRP A 18 0.023 -5.459 6.891 1.00 0.12 C ATOM 541 CD2 TRP A 18 -1.706 -5.028 5.545 1.00 0.08 C ATOM 542 NE1 TRP A 18 -0.166 -6.536 6.087 1.00 0.12 N ATOM 543 CE2 TRP A 18 -1.214 -6.303 5.252 1.00 0.09 C ATOM 544 CE3 TRP A 18 -2.796 -4.550 4.812 1.00 0.09 C ATOM 545 CZ2 TRP A 18 -1.763 -7.113 4.270 1.00 0.09 C ATOM 546 CZ3 TRP A 18 -3.354 -5.352 3.833 1.00 0.09 C ATOM 547 CH2 TRP A 18 -2.846 -6.620 3.569 1.00 0.08 C ATOM 0 H TRP A 18 1.463 -2.728 7.179 1.00 0.13 H new ATOM 0 HA TRP A 18 -0.804 -1.995 5.504 1.00 0.11 H new ATOM 0 HB2 TRP A 18 -0.605 -3.229 8.282 1.00 0.11 H new ATOM 0 HB3 TRP A 18 -2.105 -2.956 7.418 1.00 0.11 H new ATOM 0 HD1 TRP A 18 0.794 -5.375 7.642 1.00 0.12 H new ATOM 0 HE1 TRP A 18 0.392 -7.389 6.106 1.00 0.12 H new ATOM 0 HE3 TRP A 18 -3.197 -3.567 5.008 1.00 0.09 H new ATOM 0 HZ2 TRP A 18 -1.359 -8.093 4.061 1.00 0.09 H new ATOM 0 HZ3 TRP A 18 -4.197 -4.988 3.265 1.00 0.09 H new ATOM 0 HH2 TRP A 18 -3.306 -7.228 2.804 1.00 0.08 H new ATOM 558 N ARG A 19 -0.986 0.308 6.359 1.00 0.12 N ATOM 559 CA ARG A 19 -1.399 1.651 6.823 1.00 0.13 C ATOM 560 C ARG A 19 -2.915 1.700 6.984 1.00 0.13 C ATOM 561 O ARG A 19 -3.602 0.744 6.643 1.00 0.15 O ATOM 562 CB ARG A 19 -0.943 2.701 5.796 1.00 0.19 C ATOM 563 CG ARG A 19 -0.136 2.084 4.669 1.00 0.28 C ATOM 564 CD ARG A 19 0.931 3.022 4.131 1.00 0.29 C ATOM 565 NE ARG A 19 1.875 3.561 5.152 1.00 0.61 N ATOM 566 CZ ARG A 19 2.435 2.900 6.199 1.00 1.00 C ATOM 567 NH1 ARG A 19 2.043 1.691 6.580 1.00 2.03 N ATOM 568 NH2 ARG A 19 3.407 3.488 6.887 1.00 1.09 N ATOM 0 H ARG A 19 -0.937 0.222 5.344 1.00 0.12 H new ATOM 0 HA ARG A 19 -0.938 1.863 7.788 1.00 0.13 H new ATOM 0 HB2 ARG A 19 -1.816 3.206 5.382 1.00 0.19 H new ATOM 0 HB3 ARG A 19 -0.343 3.461 6.297 1.00 0.19 H new ATOM 0 HG2 ARG A 19 0.337 1.169 5.025 1.00 0.28 H new ATOM 0 HG3 ARG A 19 -0.808 1.802 3.859 1.00 0.28 H new ATOM 0 HD2 ARG A 19 1.506 2.494 3.370 1.00 0.29 H new ATOM 0 HD3 ARG A 19 0.440 3.859 3.635 1.00 0.29 H new ATOM 0 HE ARG A 19 2.131 4.543 5.053 1.00 0.61 H new ATOM 0 HH11 ARG A 19 1.290 1.218 6.080 1.00 2.03 H new ATOM 0 HH12 ARG A 19 2.494 1.235 7.373 1.00 2.03 H new ATOM 0 HH21 ARG A 19 3.723 4.422 6.627 1.00 1.09 H new ATOM 0 HH22 ARG A 19 3.838 3.005 7.676 1.00 1.09 H new ATOM 582 N ARG A 20 -3.433 2.790 7.546 1.00 0.15 N ATOM 583 CA ARG A 20 -4.869 2.983 7.645 1.00 0.17 C ATOM 584 C ARG A 20 -5.365 3.951 6.585 1.00 0.19 C ATOM 585 O ARG A 20 -4.645 4.871 6.185 1.00 0.25 O ATOM 586 CB ARG A 20 -5.254 3.529 9.018 1.00 0.28 C ATOM 587 CG ARG A 20 -5.148 2.532 10.149 1.00 1.13 C ATOM 588 CD ARG A 20 -5.274 1.091 9.680 1.00 1.98 C ATOM 589 NE ARG A 20 -5.161 0.155 10.795 1.00 2.63 N ATOM 590 CZ ARG A 20 -4.062 -0.541 11.089 1.00 3.24 C ATOM 591 NH1 ARG A 20 -2.984 -0.454 10.315 1.00 3.59 N ATOM 592 NH2 ARG A 20 -4.051 -1.335 12.151 1.00 3.90 N ATOM 0 H ARG A 20 -2.876 3.550 7.938 1.00 0.15 H new ATOM 0 HA ARG A 20 -5.333 2.008 7.494 1.00 0.17 H new ATOM 0 HB2 ARG A 20 -4.617 4.384 9.245 1.00 0.28 H new ATOM 0 HB3 ARG A 20 -6.279 3.898 8.972 1.00 0.28 H new ATOM 0 HG2 ARG A 20 -4.191 2.662 10.653 1.00 1.13 H new ATOM 0 HG3 ARG A 20 -5.926 2.739 10.884 1.00 1.13 H new ATOM 0 HD2 ARG A 20 -6.234 0.952 9.182 1.00 1.98 H new ATOM 0 HD3 ARG A 20 -4.499 0.877 8.944 1.00 1.98 H new ATOM 0 HE ARG A 20 -5.979 0.024 11.390 1.00 2.63 H new ATOM 0 HH11 ARG A 20 -2.995 0.148 9.491 1.00 3.59 H new ATOM 0 HH12 ARG A 20 -2.146 -0.989 10.545 1.00 3.59 H new ATOM 0 HH21 ARG A 20 -4.881 -1.412 12.739 1.00 3.90 H new ATOM 0 HH22 ARG A 20 -3.213 -1.869 12.380 1.00 3.90 H new ATOM 606 N ASN A 21 -6.592 3.730 6.136 1.00 0.18 N ATOM 607 CA ASN A 21 -7.266 4.677 5.254 1.00 0.18 C ATOM 608 C ASN A 21 -8.090 5.648 6.111 1.00 0.17 C ATOM 609 O ASN A 21 -8.008 5.564 7.340 1.00 0.17 O ATOM 610 CB ASN A 21 -8.171 3.979 4.210 1.00 0.19 C ATOM 611 CG ASN A 21 -9.471 3.413 4.781 1.00 0.17 C ATOM 612 OD1 ASN A 21 -9.805 3.594 5.954 1.00 0.18 O ATOM 613 ND2 ASN A 21 -10.228 2.723 3.948 1.00 0.20 N ATOM 0 H ASN A 21 -7.143 2.903 6.367 1.00 0.18 H new ATOM 0 HA ASN A 21 -6.505 5.216 4.690 1.00 0.18 H new ATOM 0 HB2 ASN A 21 -8.414 4.693 3.423 1.00 0.19 H new ATOM 0 HB3 ASN A 21 -7.610 3.169 3.744 1.00 0.19 H new ATOM 0 HD21 ASN A 21 -11.111 2.326 4.270 1.00 0.20 H new ATOM 0 HD22 ASN A 21 -9.930 2.587 2.982 1.00 0.20 H new ATOM 620 N ALA A 22 -8.948 6.479 5.492 1.00 0.19 N ATOM 621 CA ALA A 22 -9.615 7.588 6.189 1.00 0.24 C ATOM 622 C ALA A 22 -10.370 7.159 7.452 1.00 0.26 C ATOM 623 O ALA A 22 -10.465 7.927 8.410 1.00 0.36 O ATOM 624 CB ALA A 22 -10.574 8.294 5.242 1.00 0.29 C ATOM 0 H ALA A 22 -9.195 6.401 4.505 1.00 0.19 H new ATOM 0 HA ALA A 22 -8.823 8.263 6.512 1.00 0.24 H new ATOM 0 HB1 ALA A 22 -11.064 9.115 5.766 1.00 0.29 H new ATOM 0 HB2 ALA A 22 -10.020 8.687 4.390 1.00 0.29 H new ATOM 0 HB3 ALA A 22 -11.326 7.587 4.891 1.00 0.29 H new ATOM 630 N ASN A 23 -10.879 5.935 7.475 1.00 0.25 N ATOM 631 CA ASN A 23 -11.733 5.499 8.565 1.00 0.33 C ATOM 632 C ASN A 23 -10.946 4.564 9.465 1.00 0.24 C ATOM 633 O ASN A 23 -11.467 3.996 10.425 1.00 0.35 O ATOM 634 CB ASN A 23 -12.986 4.821 8.017 1.00 0.51 C ATOM 635 CG ASN A 23 -14.078 4.643 9.046 1.00 0.85 C ATOM 636 OD1 ASN A 23 -14.143 3.627 9.738 1.00 1.16 O ATOM 637 ND2 ASN A 23 -14.958 5.618 9.136 1.00 1.61 N ATOM 0 H ASN A 23 -10.715 5.232 6.755 1.00 0.25 H new ATOM 0 HA ASN A 23 -12.057 6.360 9.150 1.00 0.33 H new ATOM 0 HB2 ASN A 23 -13.374 5.411 7.186 1.00 0.51 H new ATOM 0 HB3 ASN A 23 -12.714 3.845 7.615 1.00 0.51 H new ATOM 0 HD21 ASN A 23 -15.731 5.548 9.798 1.00 1.61 H new ATOM 0 HD22 ASN A 23 -14.867 6.443 8.543 1.00 1.61 H new ATOM 644 N GLY A 24 -9.670 4.420 9.144 1.00 0.17 N ATOM 645 CA GLY A 24 -8.803 3.585 9.929 1.00 0.20 C ATOM 646 C GLY A 24 -8.785 2.159 9.437 1.00 0.18 C ATOM 647 O GLY A 24 -8.554 1.230 10.212 1.00 0.22 O ATOM 0 H GLY A 24 -9.222 4.872 8.347 1.00 0.17 H new ATOM 0 HA2 GLY A 24 -7.791 3.989 9.903 1.00 0.20 H new ATOM 0 HA3 GLY A 24 -9.127 3.604 10.969 1.00 0.20 H new ATOM 651 N ASP A 25 -9.035 1.975 8.151 1.00 0.15 N ATOM 652 CA ASP A 25 -9.055 0.627 7.589 1.00 0.16 C ATOM 653 C ASP A 25 -7.684 0.271 7.048 1.00 0.16 C ATOM 654 O ASP A 25 -6.983 1.112 6.493 1.00 0.26 O ATOM 655 CB ASP A 25 -10.097 0.453 6.481 1.00 0.20 C ATOM 656 CG ASP A 25 -10.839 -0.873 6.555 1.00 0.63 C ATOM 657 OD1 ASP A 25 -10.342 -1.887 6.021 1.00 1.27 O ATOM 658 OD2 ASP A 25 -11.937 -0.907 7.147 1.00 0.71 O ATOM 0 H ASP A 25 -9.224 2.724 7.484 1.00 0.15 H new ATOM 0 HA ASP A 25 -9.332 -0.044 8.402 1.00 0.16 H new ATOM 0 HB2 ASP A 25 -10.818 1.268 6.539 1.00 0.20 H new ATOM 0 HB3 ASP A 25 -9.604 0.532 5.512 1.00 0.20 H new ATOM 663 N PRO A 26 -7.299 -0.979 7.229 1.00 0.11 N ATOM 664 CA PRO A 26 -6.009 -1.504 6.789 1.00 0.10 C ATOM 665 C PRO A 26 -5.835 -1.445 5.270 1.00 0.08 C ATOM 666 O PRO A 26 -6.692 -1.905 4.519 1.00 0.11 O ATOM 667 CB PRO A 26 -6.016 -2.967 7.271 1.00 0.14 C ATOM 668 CG PRO A 26 -7.436 -3.281 7.609 1.00 0.21 C ATOM 669 CD PRO A 26 -8.115 -1.969 7.911 1.00 0.21 C ATOM 0 HA PRO A 26 -5.184 -0.916 7.192 1.00 0.10 H new ATOM 0 HB2 PRO A 26 -5.642 -3.635 6.495 1.00 0.14 H new ATOM 0 HB3 PRO A 26 -5.370 -3.095 8.140 1.00 0.14 H new ATOM 0 HG2 PRO A 26 -7.928 -3.788 6.779 1.00 0.21 H new ATOM 0 HG3 PRO A 26 -7.490 -3.950 8.468 1.00 0.21 H new ATOM 0 HD2 PRO A 26 -9.142 -1.959 7.545 1.00 0.21 H new ATOM 0 HD3 PRO A 26 -8.157 -1.780 8.984 1.00 0.21 H new ATOM 677 N VAL A 27 -4.706 -0.907 4.825 1.00 0.07 N ATOM 678 CA VAL A 27 -4.405 -0.833 3.387 1.00 0.08 C ATOM 679 C VAL A 27 -2.958 -1.221 3.160 1.00 0.10 C ATOM 680 O VAL A 27 -2.094 -0.945 3.994 1.00 0.11 O ATOM 681 CB VAL A 27 -4.657 0.552 2.690 1.00 0.10 C ATOM 682 CG1 VAL A 27 -6.066 0.676 2.134 1.00 0.12 C ATOM 683 CG2 VAL A 27 -4.399 1.740 3.590 1.00 0.12 C ATOM 0 H VAL A 27 -3.983 -0.516 5.429 1.00 0.07 H new ATOM 0 HA VAL A 27 -5.112 -1.523 2.927 1.00 0.08 H new ATOM 0 HB VAL A 27 -3.934 0.570 1.874 1.00 0.10 H new ATOM 0 HG11 VAL A 27 -6.187 1.652 1.663 1.00 0.12 H new ATOM 0 HG12 VAL A 27 -6.236 -0.107 1.395 1.00 0.12 H new ATOM 0 HG13 VAL A 27 -6.787 0.572 2.945 1.00 0.12 H new ATOM 0 HG21 VAL A 27 -4.594 2.661 3.041 1.00 0.12 H new ATOM 0 HG22 VAL A 27 -5.057 1.689 4.458 1.00 0.12 H new ATOM 0 HG23 VAL A 27 -3.360 1.727 3.921 1.00 0.12 H new ATOM 693 N CYS A 28 -2.702 -1.869 2.035 1.00 0.12 N ATOM 694 CA CYS A 28 -1.370 -2.300 1.681 1.00 0.15 C ATOM 695 C CYS A 28 -0.522 -1.050 1.371 1.00 0.13 C ATOM 696 O CYS A 28 -1.099 0.029 1.194 1.00 0.15 O ATOM 697 CB CYS A 28 -1.509 -3.224 0.470 1.00 0.19 C ATOM 698 SG CYS A 28 -1.601 -2.355 -1.093 1.00 0.22 S ATOM 0 H CYS A 28 -3.415 -2.108 1.346 1.00 0.12 H new ATOM 0 HA CYS A 28 -0.872 -2.843 2.484 1.00 0.15 H new ATOM 0 HB2 CYS A 28 -0.660 -3.907 0.446 1.00 0.19 H new ATOM 0 HB3 CYS A 28 -2.405 -3.833 0.590 1.00 0.19 H new ATOM 0 HG CYS A 28 -2.541 -2.875 -1.824 1.00 0.22 H new ATOM 703 N ASN A 29 0.816 -1.171 1.286 1.00 0.13 N ATOM 704 CA ASN A 29 1.679 0.007 1.201 1.00 0.17 C ATOM 705 C ASN A 29 1.229 0.975 0.112 1.00 0.15 C ATOM 706 O ASN A 29 0.999 2.133 0.413 1.00 0.16 O ATOM 707 CB ASN A 29 3.173 -0.379 1.054 1.00 0.27 C ATOM 708 CG ASN A 29 4.114 0.816 1.161 1.00 0.70 C ATOM 709 OD1 ASN A 29 3.734 1.968 0.631 1.00 1.52 O flip ATOM 710 ND2 ASN A 29 5.191 0.703 1.718 1.00 0.40 N flip ATOM 0 H ASN A 29 1.311 -2.063 1.275 1.00 0.13 H new ATOM 0 HA ASN A 29 1.580 0.536 2.149 1.00 0.17 H new ATOM 0 HB2 ASN A 29 3.431 -1.107 1.823 1.00 0.27 H new ATOM 0 HB3 ASN A 29 3.323 -0.866 0.091 1.00 0.27 H new ATOM 0 HD21 ASN A 29 5.466 -0.193 2.120 1.00 0.40 H new ATOM 0 HD22 ASN A 29 5.818 1.505 1.782 1.00 0.40 H new ATOM 717 N ALA A 30 1.103 0.531 -1.126 1.00 0.17 N ATOM 718 CA ALA A 30 0.723 1.435 -2.216 1.00 0.18 C ATOM 719 C ALA A 30 -0.572 2.201 -1.929 1.00 0.20 C ATOM 720 O ALA A 30 -0.628 3.411 -2.113 1.00 0.19 O ATOM 721 CB ALA A 30 0.589 0.700 -3.528 1.00 0.21 C ATOM 0 H ALA A 30 1.255 -0.438 -1.408 1.00 0.17 H new ATOM 0 HA ALA A 30 1.534 2.160 -2.290 1.00 0.18 H new ATOM 0 HB1 ALA A 30 0.306 1.403 -4.312 1.00 0.21 H new ATOM 0 HB2 ALA A 30 1.541 0.235 -3.784 1.00 0.21 H new ATOM 0 HB3 ALA A 30 -0.178 -0.070 -3.437 1.00 0.21 H new ATOM 727 N CYS A 31 -1.603 1.501 -1.475 1.00 0.26 N ATOM 728 CA CYS A 31 -2.902 2.122 -1.223 1.00 0.30 C ATOM 729 C CYS A 31 -2.840 3.106 -0.051 1.00 0.32 C ATOM 730 O CYS A 31 -3.483 4.153 -0.088 1.00 0.41 O ATOM 731 CB CYS A 31 -3.961 1.047 -1.011 1.00 0.34 C ATOM 732 SG CYS A 31 -4.189 -0.086 -2.425 1.00 0.39 S ATOM 0 H CYS A 31 -1.568 0.502 -1.273 1.00 0.26 H new ATOM 0 HA CYS A 31 -3.182 2.706 -2.099 1.00 0.30 H new ATOM 0 HB2 CYS A 31 -3.693 0.461 -0.132 1.00 0.34 H new ATOM 0 HB3 CYS A 31 -4.913 1.531 -0.793 1.00 0.34 H new ATOM 0 HG CYS A 31 -3.380 -1.097 -2.306 1.00 0.39 H new ATOM 737 N GLY A 32 -2.052 2.787 0.972 1.00 0.28 N ATOM 738 CA GLY A 32 -1.840 3.745 2.055 1.00 0.29 C ATOM 739 C GLY A 32 -0.877 4.851 1.664 1.00 0.30 C ATOM 740 O GLY A 32 -1.040 5.988 2.078 1.00 0.46 O ATOM 0 H GLY A 32 -1.562 1.899 1.075 1.00 0.28 H new ATOM 0 HA2 GLY A 32 -2.796 4.183 2.342 1.00 0.29 H new ATOM 0 HA3 GLY A 32 -1.453 3.222 2.930 1.00 0.29 H new ATOM 744 N LEU A 33 0.124 4.515 0.867 1.00 0.19 N ATOM 745 CA LEU A 33 1.119 5.492 0.430 1.00 0.16 C ATOM 746 C LEU A 33 0.462 6.492 -0.484 1.00 0.14 C ATOM 747 O LEU A 33 0.638 7.699 -0.328 1.00 0.15 O ATOM 748 CB LEU A 33 2.289 4.808 -0.294 1.00 0.16 C ATOM 749 CG LEU A 33 3.474 5.689 -0.670 1.00 0.19 C ATOM 750 CD1 LEU A 33 4.772 4.903 -0.580 1.00 0.48 C ATOM 751 CD2 LEU A 33 3.301 6.180 -2.084 1.00 0.54 C ATOM 0 H LEU A 33 0.273 3.572 0.507 1.00 0.19 H new ATOM 0 HA LEU A 33 1.520 5.999 1.308 1.00 0.16 H new ATOM 0 HB2 LEU A 33 2.654 4.000 0.339 1.00 0.16 H new ATOM 0 HB3 LEU A 33 1.904 4.350 -1.205 1.00 0.16 H new ATOM 0 HG LEU A 33 3.516 6.530 0.022 1.00 0.19 H new ATOM 0 HD11 LEU A 33 5.608 5.548 -0.852 1.00 0.48 H new ATOM 0 HD12 LEU A 33 4.909 4.542 0.439 1.00 0.48 H new ATOM 0 HD13 LEU A 33 4.732 4.054 -1.263 1.00 0.48 H new ATOM 0 HD21 LEU A 33 4.147 6.811 -2.356 1.00 0.54 H new ATOM 0 HD22 LEU A 33 3.251 5.328 -2.762 1.00 0.54 H new ATOM 0 HD23 LEU A 33 2.379 6.757 -2.159 1.00 0.54 H new ATOM 763 N TYR A 34 -0.335 5.993 -1.416 1.00 0.14 N ATOM 764 CA TYR A 34 -0.890 6.840 -2.421 1.00 0.16 C ATOM 765 C TYR A 34 -1.943 7.761 -1.831 1.00 0.13 C ATOM 766 O TYR A 34 -2.031 8.937 -2.191 1.00 0.15 O ATOM 767 CB TYR A 34 -1.467 6.000 -3.558 1.00 0.24 C ATOM 768 CG TYR A 34 -2.173 6.781 -4.629 1.00 0.25 C ATOM 769 CD1 TYR A 34 -3.501 7.135 -4.478 1.00 0.26 C ATOM 770 CD2 TYR A 34 -1.528 7.126 -5.801 1.00 0.30 C ATOM 771 CE1 TYR A 34 -4.169 7.818 -5.466 1.00 0.32 C ATOM 772 CE2 TYR A 34 -2.185 7.814 -6.797 1.00 0.35 C ATOM 773 CZ TYR A 34 -3.509 8.157 -6.627 1.00 0.36 C ATOM 774 OH TYR A 34 -4.171 8.844 -7.618 1.00 0.44 O ATOM 0 H TYR A 34 -0.602 5.011 -1.485 1.00 0.14 H new ATOM 0 HA TYR A 34 -0.095 7.466 -2.827 1.00 0.16 H new ATOM 0 HB2 TYR A 34 -0.658 5.432 -4.017 1.00 0.24 H new ATOM 0 HB3 TYR A 34 -2.165 5.276 -3.137 1.00 0.24 H new ATOM 0 HD1 TYR A 34 -4.022 6.871 -3.569 1.00 0.26 H new ATOM 0 HD2 TYR A 34 -0.492 6.852 -5.938 1.00 0.30 H new ATOM 0 HE1 TYR A 34 -5.206 8.088 -5.333 1.00 0.32 H new ATOM 0 HE2 TYR A 34 -1.666 8.083 -7.705 1.00 0.35 H new ATOM 0 HH TYR A 34 -3.561 9.005 -8.368 1.00 0.44 H new ATOM 784 N TYR A 35 -2.740 7.219 -0.924 1.00 0.14 N ATOM 785 CA TYR A 35 -3.752 8.001 -0.237 1.00 0.17 C ATOM 786 C TYR A 35 -3.113 9.125 0.556 1.00 0.16 C ATOM 787 O TYR A 35 -3.707 10.184 0.751 1.00 0.20 O ATOM 788 CB TYR A 35 -4.571 7.109 0.699 1.00 0.24 C ATOM 789 CG TYR A 35 -5.649 7.851 1.425 1.00 0.30 C ATOM 790 CD1 TYR A 35 -6.859 8.126 0.818 1.00 0.35 C ATOM 791 CD2 TYR A 35 -5.464 8.240 2.725 1.00 0.50 C ATOM 792 CE1 TYR A 35 -7.858 8.771 1.502 1.00 0.42 C ATOM 793 CE2 TYR A 35 -6.444 8.886 3.426 1.00 0.57 C ATOM 794 CZ TYR A 35 -7.623 9.291 2.713 1.00 0.45 C ATOM 795 OH TYR A 35 -8.648 9.791 3.514 1.00 0.57 O ATOM 0 H TYR A 35 -2.704 6.238 -0.647 1.00 0.14 H new ATOM 0 HA TYR A 35 -4.414 8.433 -0.988 1.00 0.17 H new ATOM 0 HB2 TYR A 35 -5.020 6.302 0.121 1.00 0.24 H new ATOM 0 HB3 TYR A 35 -3.904 6.647 1.426 1.00 0.24 H new ATOM 0 HD1 TYR A 35 -7.021 7.830 -0.208 1.00 0.35 H new ATOM 0 HD2 TYR A 35 -4.521 8.031 3.208 1.00 0.50 H new ATOM 0 HE1 TYR A 35 -8.840 8.860 1.061 1.00 0.42 H new ATOM 0 HE2 TYR A 35 -6.335 9.085 4.482 1.00 0.57 H new ATOM 0 HH TYR A 35 -8.273 10.123 4.356 1.00 0.57 H new ATOM 805 N LYS A 36 -1.888 8.907 0.978 1.00 0.15 N ATOM 806 CA LYS A 36 -1.203 9.864 1.810 1.00 0.21 C ATOM 807 C LYS A 36 -0.718 11.023 0.980 1.00 0.22 C ATOM 808 O LYS A 36 -0.582 12.146 1.462 1.00 0.32 O ATOM 809 CB LYS A 36 -0.042 9.189 2.505 1.00 0.28 C ATOM 810 CG LYS A 36 -0.429 8.478 3.802 1.00 0.38 C ATOM 811 CD LYS A 36 -1.902 8.081 3.883 1.00 0.50 C ATOM 812 CE LYS A 36 -2.324 7.815 5.316 1.00 0.84 C ATOM 813 NZ LYS A 36 -2.124 9.005 6.187 1.00 1.23 N ATOM 0 H LYS A 36 -1.346 8.072 0.757 1.00 0.15 H new ATOM 0 HA LYS A 36 -1.894 10.247 2.561 1.00 0.21 H new ATOM 0 HB2 LYS A 36 0.406 8.465 1.824 1.00 0.28 H new ATOM 0 HB3 LYS A 36 0.722 9.935 2.724 1.00 0.28 H new ATOM 0 HG2 LYS A 36 0.183 7.583 3.909 1.00 0.38 H new ATOM 0 HG3 LYS A 36 -0.193 9.128 4.644 1.00 0.38 H new ATOM 0 HD2 LYS A 36 -2.518 8.875 3.462 1.00 0.50 H new ATOM 0 HD3 LYS A 36 -2.074 7.190 3.280 1.00 0.50 H new ATOM 0 HE2 LYS A 36 -3.374 7.523 5.336 1.00 0.84 H new ATOM 0 HE3 LYS A 36 -1.752 6.976 5.712 1.00 0.84 H new ATOM 0 HZ1 LYS A 36 -2.971 9.154 6.771 1.00 1.23 H new ATOM 0 HZ2 LYS A 36 -1.301 8.850 6.804 1.00 1.23 H new ATOM 0 HZ3 LYS A 36 -1.960 9.844 5.595 1.00 1.23 H new ATOM 827 N LEU A 37 -0.454 10.733 -0.274 1.00 0.20 N ATOM 828 CA LEU A 37 -0.029 11.745 -1.211 1.00 0.24 C ATOM 829 C LEU A 37 -1.239 12.480 -1.771 1.00 0.25 C ATOM 830 O LEU A 37 -1.248 13.703 -1.888 1.00 0.31 O ATOM 831 CB LEU A 37 0.728 11.111 -2.385 1.00 0.29 C ATOM 832 CG LEU A 37 1.607 9.918 -2.039 1.00 0.49 C ATOM 833 CD1 LEU A 37 1.995 9.159 -3.293 1.00 1.19 C ATOM 834 CD2 LEU A 37 2.856 10.350 -1.297 1.00 0.67 C ATOM 0 H LEU A 37 -0.527 9.796 -0.670 1.00 0.20 H new ATOM 0 HA LEU A 37 0.624 12.438 -0.680 1.00 0.24 H new ATOM 0 HB2 LEU A 37 0.001 10.798 -3.135 1.00 0.29 H new ATOM 0 HB3 LEU A 37 1.352 11.876 -2.846 1.00 0.29 H new ATOM 0 HG LEU A 37 1.028 9.263 -1.388 1.00 0.49 H new ATOM 0 HD11 LEU A 37 2.623 8.310 -3.025 1.00 1.19 H new ATOM 0 HD12 LEU A 37 1.096 8.801 -3.794 1.00 1.19 H new ATOM 0 HD13 LEU A 37 2.545 9.820 -3.963 1.00 1.19 H new ATOM 0 HD21 LEU A 37 3.462 9.474 -1.065 1.00 0.67 H new ATOM 0 HD22 LEU A 37 3.431 11.035 -1.920 1.00 0.67 H new ATOM 0 HD23 LEU A 37 2.574 10.852 -0.372 1.00 0.67 H new ATOM 846 N HIS A 38 -2.268 11.711 -2.108 1.00 0.23 N ATOM 847 CA HIS A 38 -3.301 12.185 -3.021 1.00 0.28 C ATOM 848 C HIS A 38 -4.707 12.181 -2.424 1.00 0.30 C ATOM 849 O HIS A 38 -5.669 12.483 -3.125 1.00 0.37 O ATOM 850 CB HIS A 38 -3.252 11.334 -4.289 1.00 0.29 C ATOM 851 CG HIS A 38 -2.024 11.597 -5.115 1.00 0.35 C ATOM 852 ND1 HIS A 38 -1.576 10.754 -6.108 1.00 1.00 N ATOM 853 CD2 HIS A 38 -1.120 12.604 -5.051 1.00 1.02 C ATOM 854 CE1 HIS A 38 -0.447 11.227 -6.607 1.00 0.77 C ATOM 855 NE2 HIS A 38 -0.156 12.348 -5.986 1.00 0.69 N ATOM 0 H HIS A 38 -2.409 10.761 -1.765 1.00 0.23 H new ATOM 0 HA HIS A 38 -3.088 13.231 -3.242 1.00 0.28 H new ATOM 0 HB2 HIS A 38 -3.282 10.279 -4.016 1.00 0.29 H new ATOM 0 HB3 HIS A 38 -4.139 11.533 -4.890 1.00 0.29 H new ATOM 0 HD1 HIS A 38 -2.042 9.899 -6.411 1.00 1.00 H new ATOM 0 HD2 HIS A 38 -1.155 13.453 -4.384 1.00 1.02 H new ATOM 0 HE1 HIS A 38 0.137 10.770 -7.392 1.00 0.77 H new ATOM 864 N ASN A 39 -4.821 11.836 -1.144 1.00 0.26 N ATOM 865 CA ASN A 39 -6.110 11.867 -0.422 1.00 0.30 C ATOM 866 C ASN A 39 -7.123 10.897 -0.998 1.00 0.32 C ATOM 867 O ASN A 39 -8.319 11.019 -0.730 1.00 0.40 O ATOM 868 CB ASN A 39 -6.743 13.242 -0.470 1.00 0.39 C ATOM 869 CG ASN A 39 -5.804 14.356 0.017 1.00 1.01 C ATOM 870 OD1 ASN A 39 -4.761 14.069 0.608 1.00 1.57 O ATOM 871 ND2 ASN A 39 -6.167 15.633 -0.162 1.00 1.87 N ATOM 0 H ASN A 39 -4.034 11.528 -0.573 1.00 0.26 H new ATOM 0 HA ASN A 39 -5.867 11.586 0.603 1.00 0.30 H new ATOM 0 HB2 ASN A 39 -7.052 13.457 -1.493 1.00 0.39 H new ATOM 0 HB3 ASN A 39 -7.645 13.242 0.142 1.00 0.39 H new ATOM 0 HD21 ASN A 39 -5.577 16.385 0.193 1.00 1.87 H new ATOM 0 HD22 ASN A 39 -7.033 15.853 -0.653 1.00 1.87 H new ATOM 878 N VAL A 40 -6.665 9.938 -1.774 1.00 0.30 N ATOM 879 CA VAL A 40 -7.569 8.945 -2.338 1.00 0.38 C ATOM 880 C VAL A 40 -6.890 7.603 -2.430 1.00 0.37 C ATOM 881 O VAL A 40 -5.665 7.521 -2.387 1.00 0.30 O ATOM 882 CB VAL A 40 -8.143 9.307 -3.730 1.00 0.45 C ATOM 883 CG1 VAL A 40 -9.476 10.000 -3.588 1.00 0.59 C ATOM 884 CG2 VAL A 40 -7.204 10.185 -4.532 1.00 0.42 C ATOM 0 H VAL A 40 -5.685 9.821 -2.030 1.00 0.30 H new ATOM 0 HA VAL A 40 -8.413 8.915 -1.648 1.00 0.38 H new ATOM 0 HB VAL A 40 -8.268 8.369 -4.270 1.00 0.45 H new ATOM 0 HG11 VAL A 40 -9.865 10.247 -4.576 1.00 0.59 H new ATOM 0 HG12 VAL A 40 -10.177 9.340 -3.077 1.00 0.59 H new ATOM 0 HG13 VAL A 40 -9.351 10.914 -3.008 1.00 0.59 H new ATOM 0 HG21 VAL A 40 -7.653 10.410 -5.499 1.00 0.42 H new ATOM 0 HG22 VAL A 40 -7.023 11.114 -3.991 1.00 0.42 H new ATOM 0 HG23 VAL A 40 -6.259 9.664 -4.683 1.00 0.42 H new ATOM 894 N ASN A 41 -7.686 6.558 -2.561 1.00 0.50 N ATOM 895 CA ASN A 41 -7.147 5.210 -2.629 1.00 0.55 C ATOM 896 C ASN A 41 -6.353 5.030 -3.908 1.00 0.44 C ATOM 897 O ASN A 41 -6.521 5.791 -4.862 1.00 0.43 O ATOM 898 CB ASN A 41 -8.246 4.151 -2.561 1.00 0.78 C ATOM 899 CG ASN A 41 -8.605 3.778 -1.139 1.00 1.16 C ATOM 900 OD1 ASN A 41 -8.020 2.867 -0.554 1.00 1.73 O ATOM 901 ND2 ASN A 41 -9.569 4.477 -0.577 1.00 1.16 N ATOM 0 H ASN A 41 -8.703 6.614 -2.622 1.00 0.50 H new ATOM 0 HA ASN A 41 -6.496 5.077 -1.765 1.00 0.55 H new ATOM 0 HB2 ASN A 41 -9.135 4.522 -3.071 1.00 0.78 H new ATOM 0 HB3 ASN A 41 -7.920 3.259 -3.096 1.00 0.78 H new ATOM 0 HD21 ASN A 41 -9.857 4.271 0.380 1.00 1.16 H new ATOM 0 HD22 ASN A 41 -10.028 5.224 -1.098 1.00 1.16 H new ATOM 908 N ARG A 42 -5.509 4.013 -3.936 1.00 0.46 N ATOM 909 CA ARG A 42 -4.628 3.794 -5.068 1.00 0.39 C ATOM 910 C ARG A 42 -5.359 3.068 -6.183 1.00 0.45 C ATOM 911 O ARG A 42 -5.812 1.937 -5.987 1.00 0.51 O ATOM 912 CB ARG A 42 -3.396 2.982 -4.643 1.00 0.48 C ATOM 913 CG ARG A 42 -2.463 2.613 -5.793 1.00 1.13 C ATOM 914 CD ARG A 42 -1.820 3.838 -6.420 1.00 1.57 C ATOM 915 NE ARG A 42 -0.923 3.494 -7.523 1.00 2.08 N ATOM 916 CZ ARG A 42 0.292 4.021 -7.694 1.00 2.71 C ATOM 917 NH1 ARG A 42 0.772 4.898 -6.819 1.00 3.32 N ATOM 918 NH2 ARG A 42 1.030 3.667 -8.739 1.00 3.14 N ATOM 0 H ARG A 42 -5.416 3.326 -3.187 1.00 0.46 H new ATOM 0 HA ARG A 42 -4.302 4.767 -5.435 1.00 0.39 H new ATOM 0 HB2 ARG A 42 -2.835 3.554 -3.904 1.00 0.48 H new ATOM 0 HB3 ARG A 42 -3.729 2.067 -4.152 1.00 0.48 H new ATOM 0 HG2 ARG A 42 -1.685 1.942 -5.428 1.00 1.13 H new ATOM 0 HG3 ARG A 42 -3.023 2.068 -6.553 1.00 1.13 H new ATOM 0 HD2 ARG A 42 -2.599 4.508 -6.784 1.00 1.57 H new ATOM 0 HD3 ARG A 42 -1.262 4.382 -5.658 1.00 1.57 H new ATOM 0 HE ARG A 42 -1.246 2.808 -8.205 1.00 2.08 H new ATOM 0 HH11 ARG A 42 0.212 5.172 -6.012 1.00 3.32 H new ATOM 0 HH12 ARG A 42 1.701 5.297 -6.954 1.00 3.32 H new ATOM 0 HH21 ARG A 42 0.669 2.992 -9.413 1.00 3.14 H new ATOM 0 HH22 ARG A 42 1.958 4.070 -8.868 1.00 3.14 H new