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=2.66e-05 USER MOD Set 1.2: A 14 THR OG1 : rot 180:sc= 0.0131 USER MOD Set 2.1: A 6 CYS SG : rot 180:sc= 0.0418 USER MOD Set 2.2: A 11 GLN : amide:sc= -0.386 X(o=-0.34,f=0.01) USER MOD Set 3.1: A 7 CYS SG : rot 155:sc= 0.529 USER MOD Set 3.2: A 9 ASN :FLIP amide:sc= 1.08 F(o=3.1,f=4.1) USER MOD Set 3.3: A 10 CYS SG : rot -16:sc= 1.48 USER MOD Set 3.4: A 28 CYS SG : rot -127:sc= 0.762 USER MOD Set 3.5: A 31 CYS SG : rot 91:sc= 0.253 USER MOD Single : A 5 THR OG1 : rot 31:sc= 0.655 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -80:sc= -0.345 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -2.99! C(o=-3!,f=-14!) USER MOD Single : A 23 ASN : amide:sc= -0.0129 X(o=-0.013,f=-0.17) USER MOD Single : A 29 ASN :FLIP amide:sc= -1.69 F(o=-6!,f=-1.7) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= -2.04! USER MOD Single : A 36 LYS NZ :NH3+ 165:sc= -0.011 (180deg=-0.151) USER MOD Single : A 38 HIS : no HE2:sc= 1.02 K(o=1,f=-4!) USER MOD Single : A 39 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 359 N THR A 5 -2.923 -9.023 7.043 1.00 0.26 N ATOM 360 CA THR A 5 -4.296 -8.559 6.837 1.00 0.18 C ATOM 361 C THR A 5 -4.658 -8.551 5.347 1.00 0.14 C ATOM 362 O THR A 5 -3.941 -9.128 4.541 1.00 0.15 O ATOM 363 CB THR A 5 -4.438 -7.144 7.435 1.00 0.25 C ATOM 364 OG1 THR A 5 -3.602 -7.049 8.589 1.00 0.38 O ATOM 365 CG2 THR A 5 -5.882 -6.845 7.847 1.00 0.34 C ATOM 0 HA THR A 5 -4.983 -9.241 7.337 1.00 0.18 H new ATOM 0 HB THR A 5 -4.145 -6.421 6.674 1.00 0.25 H new ATOM 0 HG1 THR A 5 -2.821 -7.629 8.476 1.00 0.38 H new ATOM 0 HG21 THR A 5 -5.941 -5.839 8.263 1.00 0.34 H new ATOM 0 HG22 THR A 5 -6.531 -6.915 6.974 1.00 0.34 H new ATOM 0 HG23 THR A 5 -6.203 -7.568 8.597 1.00 0.34 H new ATOM 373 N CYS A 6 -5.794 -7.949 4.998 1.00 0.15 N ATOM 374 CA CYS A 6 -6.184 -7.750 3.601 1.00 0.14 C ATOM 375 C CYS A 6 -6.409 -6.273 3.299 1.00 0.13 C ATOM 376 O CYS A 6 -6.857 -5.519 4.165 1.00 0.15 O ATOM 377 CB CYS A 6 -7.455 -8.531 3.313 1.00 0.17 C ATOM 378 SG CYS A 6 -8.734 -8.340 4.574 1.00 0.86 S ATOM 0 H CYS A 6 -6.468 -7.586 5.672 1.00 0.15 H new ATOM 0 HA CYS A 6 -5.376 -8.109 2.963 1.00 0.14 H new ATOM 0 HB2 CYS A 6 -7.856 -8.211 2.351 1.00 0.17 H new ATOM 0 HB3 CYS A 6 -7.207 -9.588 3.219 1.00 0.17 H new ATOM 0 HG CYS A 6 -9.779 -9.039 4.242 1.00 0.86 H new ATOM 384 N CYS A 7 -6.111 -5.856 2.064 1.00 0.12 N ATOM 385 CA CYS A 7 -6.172 -4.434 1.731 1.00 0.11 C ATOM 386 C CYS A 7 -7.620 -3.977 1.500 1.00 0.10 C ATOM 387 O CYS A 7 -8.343 -4.589 0.716 1.00 0.10 O ATOM 388 CB CYS A 7 -5.303 -4.080 0.498 1.00 0.14 C ATOM 389 SG CYS A 7 -5.355 -2.306 0.113 1.00 0.21 S ATOM 0 H CYS A 7 -5.832 -6.468 1.297 1.00 0.12 H new ATOM 0 HA CYS A 7 -5.765 -3.900 2.590 1.00 0.11 H new ATOM 0 HB2 CYS A 7 -4.272 -4.380 0.683 1.00 0.14 H new ATOM 0 HB3 CYS A 7 -5.650 -4.648 -0.365 1.00 0.14 H new ATOM 0 HG CYS A 7 -4.273 -1.968 -0.524 1.00 0.21 H new ATOM 394 N ALA A 8 -8.023 -2.890 2.184 1.00 0.13 N ATOM 395 CA ALA A 8 -9.340 -2.240 2.007 1.00 0.17 C ATOM 396 C ALA A 8 -9.541 -1.674 0.597 1.00 0.21 C ATOM 397 O ALA A 8 -10.326 -0.748 0.388 1.00 0.31 O ATOM 398 CB ALA A 8 -9.514 -1.111 3.015 1.00 0.18 C ATOM 0 H ALA A 8 -7.439 -2.432 2.883 1.00 0.13 H new ATOM 0 HA ALA A 8 -10.087 -3.017 2.168 1.00 0.17 H new ATOM 0 HB1 ALA A 8 -10.488 -0.643 2.872 1.00 0.18 H new ATOM 0 HB2 ALA A 8 -9.450 -1.513 4.026 1.00 0.18 H new ATOM 0 HB3 ALA A 8 -8.729 -0.369 2.869 1.00 0.18 H new ATOM 404 N ASN A 9 -8.826 -2.231 -0.351 1.00 0.18 N ATOM 405 CA ASN A 9 -8.839 -1.771 -1.726 1.00 0.23 C ATOM 406 C ASN A 9 -8.411 -2.893 -2.672 1.00 0.24 C ATOM 407 O ASN A 9 -9.042 -3.115 -3.699 1.00 0.32 O ATOM 408 CB ASN A 9 -7.919 -0.552 -1.885 1.00 0.26 C ATOM 409 CG ASN A 9 -7.806 -0.083 -3.329 1.00 0.38 C ATOM 410 OD1 ASN A 9 -6.789 -0.570 -4.032 1.00 0.53 O flip ATOM 411 ND2 ASN A 9 -8.612 0.718 -3.798 1.00 0.57 N flip ATOM 0 H ASN A 9 -8.209 -3.027 -0.191 1.00 0.18 H new ATOM 0 HA ASN A 9 -9.856 -1.476 -1.985 1.00 0.23 H new ATOM 0 HB2 ASN A 9 -8.297 0.265 -1.271 1.00 0.26 H new ATOM 0 HB3 ASN A 9 -6.926 -0.800 -1.510 1.00 0.26 H new ATOM 0 HD21 ASN A 9 -9.379 1.066 -3.222 1.00 0.57 H new ATOM 0 HD22 ASN A 9 -8.514 1.034 -4.763 1.00 0.57 H new ATOM 418 N CYS A 10 -7.349 -3.622 -2.314 1.00 0.21 N ATOM 419 CA CYS A 10 -6.813 -4.639 -3.214 1.00 0.28 C ATOM 420 C CYS A 10 -7.072 -6.061 -2.701 1.00 0.22 C ATOM 421 O CYS A 10 -6.835 -7.032 -3.415 1.00 0.31 O ATOM 422 CB CYS A 10 -5.307 -4.418 -3.438 1.00 0.52 C ATOM 423 SG CYS A 10 -4.845 -2.695 -3.665 1.00 0.76 S ATOM 0 H CYS A 10 -6.855 -3.528 -1.427 1.00 0.21 H new ATOM 0 HA CYS A 10 -7.336 -4.536 -4.165 1.00 0.28 H new ATOM 0 HB2 CYS A 10 -4.761 -4.820 -2.585 1.00 0.52 H new ATOM 0 HB3 CYS A 10 -4.993 -4.986 -4.314 1.00 0.52 H new ATOM 0 HG CYS A 10 -5.906 -1.993 -3.932 1.00 0.76 H new ATOM 428 N GLN A 11 -7.596 -6.164 -1.472 1.00 0.18 N ATOM 429 CA GLN A 11 -7.778 -7.436 -0.763 1.00 0.21 C ATOM 430 C GLN A 11 -6.578 -8.391 -0.837 1.00 0.26 C ATOM 431 O GLN A 11 -6.712 -9.575 -0.521 1.00 0.34 O ATOM 432 CB GLN A 11 -9.052 -8.124 -1.247 1.00 0.24 C ATOM 433 CG GLN A 11 -10.312 -7.603 -0.575 1.00 0.74 C ATOM 434 CD GLN A 11 -10.300 -7.802 0.929 1.00 1.26 C ATOM 435 OE1 GLN A 11 -9.858 -6.934 1.684 1.00 1.77 O ATOM 436 NE2 GLN A 11 -10.777 -8.951 1.377 1.00 1.90 N ATOM 0 H GLN A 11 -7.909 -5.355 -0.936 1.00 0.18 H new ATOM 0 HA GLN A 11 -7.866 -7.180 0.293 1.00 0.21 H new ATOM 0 HB2 GLN A 11 -9.142 -7.989 -2.325 1.00 0.24 H new ATOM 0 HB3 GLN A 11 -8.969 -9.196 -1.066 1.00 0.24 H new ATOM 0 HG2 GLN A 11 -10.424 -6.541 -0.796 1.00 0.74 H new ATOM 0 HG3 GLN A 11 -11.180 -8.110 -0.997 1.00 0.74 H new ATOM 0 HE21 GLN A 11 -11.134 -9.645 0.721 1.00 1.90 H new ATOM 0 HE22 GLN A 11 -10.788 -9.143 2.379 1.00 1.90 H new ATOM 445 N THR A 12 -5.413 -7.885 -1.234 1.00 0.25 N ATOM 446 CA THR A 12 -4.191 -8.651 -1.159 1.00 0.26 C ATOM 447 C THR A 12 -3.821 -8.838 0.295 1.00 0.21 C ATOM 448 O THR A 12 -4.226 -8.051 1.155 1.00 0.19 O ATOM 449 CB THR A 12 -3.008 -7.977 -1.904 1.00 0.28 C ATOM 450 OG1 THR A 12 -1.948 -8.928 -2.081 1.00 0.33 O ATOM 451 CG2 THR A 12 -2.465 -6.774 -1.127 1.00 0.24 C ATOM 0 H THR A 12 -5.299 -6.944 -1.611 1.00 0.25 H new ATOM 0 HA THR A 12 -4.374 -9.608 -1.648 1.00 0.26 H new ATOM 0 HB THR A 12 -3.378 -7.629 -2.869 1.00 0.28 H new ATOM 0 HG1 THR A 12 -1.202 -8.502 -2.553 1.00 0.33 H new ATOM 0 HG21 THR A 12 -1.638 -6.328 -1.679 1.00 0.24 H new ATOM 0 HG22 THR A 12 -3.257 -6.036 -1.000 1.00 0.24 H new ATOM 0 HG23 THR A 12 -2.113 -7.101 -0.149 1.00 0.24 H new ATOM 459 N THR A 13 -3.073 -9.877 0.560 1.00 0.22 N ATOM 460 CA THR A 13 -2.634 -10.170 1.905 1.00 0.23 C ATOM 461 C THR A 13 -1.129 -10.298 1.939 1.00 0.26 C ATOM 462 O THR A 13 -0.526 -10.589 2.973 1.00 0.42 O ATOM 463 CB THR A 13 -3.307 -11.443 2.431 1.00 0.28 C ATOM 464 OG1 THR A 13 -3.157 -12.508 1.475 1.00 0.33 O ATOM 465 CG2 THR A 13 -4.781 -11.172 2.677 1.00 0.28 C ATOM 0 H THR A 13 -2.751 -10.542 -0.143 1.00 0.22 H new ATOM 0 HA THR A 13 -2.926 -9.347 2.558 1.00 0.23 H new ATOM 0 HB THR A 13 -2.834 -11.740 3.367 1.00 0.28 H new ATOM 0 HG1 THR A 13 -3.588 -13.319 1.818 1.00 0.33 H new ATOM 0 HG21 THR A 13 -5.260 -12.077 3.051 1.00 0.28 H new ATOM 0 HG22 THR A 13 -4.887 -10.375 3.413 1.00 0.28 H new ATOM 0 HG23 THR A 13 -5.256 -10.869 1.744 1.00 0.28 H new ATOM 473 N THR A 14 -0.532 -10.070 0.787 1.00 0.22 N ATOM 474 CA THR A 14 0.897 -10.060 0.659 1.00 0.26 C ATOM 475 C THR A 14 1.408 -8.629 0.633 1.00 0.23 C ATOM 476 O THR A 14 1.674 -8.067 -0.431 1.00 0.36 O ATOM 477 CB THR A 14 1.311 -10.776 -0.631 1.00 0.38 C ATOM 478 OG1 THR A 14 0.170 -11.432 -1.207 1.00 1.26 O ATOM 479 CG2 THR A 14 2.382 -11.797 -0.345 1.00 1.04 C ATOM 0 H THR A 14 -1.031 -9.887 -0.083 1.00 0.22 H new ATOM 0 HA THR A 14 1.330 -10.579 1.514 1.00 0.26 H new ATOM 0 HB THR A 14 1.703 -10.037 -1.330 1.00 0.38 H new ATOM 0 HG1 THR A 14 0.437 -11.888 -2.033 1.00 1.26 H new ATOM 0 HG21 THR A 14 2.665 -12.297 -1.271 1.00 1.04 H new ATOM 0 HG22 THR A 14 3.254 -11.300 0.080 1.00 1.04 H new ATOM 0 HG23 THR A 14 2.003 -12.534 0.363 1.00 1.04 H new ATOM 487 N THR A 15 1.533 -8.032 1.804 1.00 0.17 N ATOM 488 CA THR A 15 1.974 -6.648 1.890 1.00 0.17 C ATOM 489 C THR A 15 2.718 -6.398 3.203 1.00 0.20 C ATOM 490 O THR A 15 2.258 -6.782 4.281 1.00 0.26 O ATOM 491 CB THR A 15 0.809 -5.634 1.719 1.00 0.20 C ATOM 492 OG1 THR A 15 0.169 -5.846 0.456 1.00 0.40 O ATOM 493 CG2 THR A 15 1.344 -4.216 1.777 1.00 0.29 C ATOM 0 H THR A 15 1.338 -8.476 2.701 1.00 0.17 H new ATOM 0 HA THR A 15 2.658 -6.485 1.057 1.00 0.17 H new ATOM 0 HB THR A 15 0.090 -5.781 2.525 1.00 0.20 H new ATOM 0 HG1 THR A 15 0.696 -5.421 -0.253 1.00 0.40 H new ATOM 0 HG21 THR A 15 0.521 -3.511 1.656 1.00 0.29 H new ATOM 0 HG22 THR A 15 1.827 -4.048 2.740 1.00 0.29 H new ATOM 0 HG23 THR A 15 2.069 -4.068 0.977 1.00 0.29 H new ATOM 501 N THR A 16 3.876 -5.761 3.103 1.00 0.25 N ATOM 502 CA THR A 16 4.746 -5.580 4.252 1.00 0.31 C ATOM 503 C THR A 16 4.359 -4.343 5.073 1.00 0.25 C ATOM 504 O THR A 16 4.763 -4.211 6.226 1.00 0.30 O ATOM 505 CB THR A 16 6.225 -5.479 3.803 1.00 0.43 C ATOM 506 OG1 THR A 16 6.481 -6.449 2.776 1.00 0.51 O ATOM 507 CG2 THR A 16 7.169 -5.726 4.972 1.00 0.54 C ATOM 0 H THR A 16 4.234 -5.361 2.236 1.00 0.25 H new ATOM 0 HA THR A 16 4.625 -6.455 4.891 1.00 0.31 H new ATOM 0 HB THR A 16 6.399 -4.473 3.422 1.00 0.43 H new ATOM 0 HG1 THR A 16 7.416 -6.384 2.491 1.00 0.51 H new ATOM 0 HG21 THR A 16 8.201 -5.649 4.629 1.00 0.54 H new ATOM 0 HG22 THR A 16 6.989 -4.983 5.749 1.00 0.54 H new ATOM 0 HG23 THR A 16 6.994 -6.723 5.376 1.00 0.54 H new ATOM 515 N LEU A 17 3.559 -3.448 4.504 1.00 0.21 N ATOM 516 CA LEU A 17 3.222 -2.197 5.214 1.00 0.21 C ATOM 517 C LEU A 17 1.717 -1.923 5.196 1.00 0.18 C ATOM 518 O LEU A 17 1.188 -1.370 4.232 1.00 0.29 O ATOM 519 CB LEU A 17 3.984 -1.019 4.595 1.00 0.35 C ATOM 520 CG LEU A 17 4.240 0.166 5.521 1.00 0.45 C ATOM 521 CD1 LEU A 17 4.912 -0.289 6.804 1.00 0.79 C ATOM 522 CD2 LEU A 17 5.099 1.199 4.814 1.00 0.76 C ATOM 0 H LEU A 17 3.137 -3.549 3.581 1.00 0.21 H new ATOM 0 HA LEU A 17 3.523 -2.314 6.255 1.00 0.21 H new ATOM 0 HB2 LEU A 17 4.944 -1.384 4.229 1.00 0.35 H new ATOM 0 HB3 LEU A 17 3.426 -0.665 3.728 1.00 0.35 H new ATOM 0 HG LEU A 17 3.282 0.617 5.780 1.00 0.45 H new ATOM 0 HD11 LEU A 17 5.085 0.572 7.449 1.00 0.79 H new ATOM 0 HD12 LEU A 17 4.269 -1.004 7.318 1.00 0.79 H new ATOM 0 HD13 LEU A 17 5.865 -0.762 6.568 1.00 0.79 H new ATOM 0 HD21 LEU A 17 5.277 2.042 5.481 1.00 0.76 H new ATOM 0 HD22 LEU A 17 6.052 0.750 4.534 1.00 0.76 H new ATOM 0 HD23 LEU A 17 4.585 1.548 3.918 1.00 0.76 H new ATOM 534 N TRP A 18 1.035 -2.313 6.267 1.00 0.13 N ATOM 535 CA TRP A 18 -0.392 -2.081 6.395 1.00 0.11 C ATOM 536 C TRP A 18 -0.683 -0.746 7.092 1.00 0.12 C ATOM 537 O TRP A 18 -0.707 -0.662 8.318 1.00 0.18 O ATOM 538 CB TRP A 18 -1.043 -3.224 7.181 1.00 0.11 C ATOM 539 CG TRP A 18 -0.903 -4.558 6.523 1.00 0.10 C ATOM 540 CD1 TRP A 18 0.027 -5.512 6.802 1.00 0.12 C ATOM 541 CD2 TRP A 18 -1.725 -5.100 5.479 1.00 0.08 C ATOM 542 NE1 TRP A 18 -0.175 -6.600 6.021 1.00 0.12 N ATOM 543 CE2 TRP A 18 -1.232 -6.379 5.199 1.00 0.09 C ATOM 544 CE3 TRP A 18 -2.828 -4.636 4.755 1.00 0.09 C ATOM 545 CZ2 TRP A 18 -1.790 -7.203 4.242 1.00 0.09 C ATOM 546 CZ3 TRP A 18 -3.395 -5.460 3.800 1.00 0.09 C ATOM 547 CH2 TRP A 18 -2.885 -6.724 3.549 1.00 0.08 C ATOM 0 H TRP A 18 1.454 -2.794 7.062 1.00 0.13 H new ATOM 0 HA TRP A 18 -0.813 -2.041 5.390 1.00 0.11 H new ATOM 0 HB2 TRP A 18 -0.598 -3.270 8.175 1.00 0.11 H new ATOM 0 HB3 TRP A 18 -2.102 -3.004 7.316 1.00 0.11 H new ATOM 0 HD1 TRP A 18 0.811 -5.416 7.538 1.00 0.12 H new ATOM 0 HE1 TRP A 18 0.382 -7.454 6.047 1.00 0.12 H new ATOM 0 HE3 TRP A 18 -3.230 -3.651 4.939 1.00 0.09 H new ATOM 0 HZ2 TRP A 18 -1.386 -8.185 4.043 1.00 0.09 H new ATOM 0 HZ3 TRP A 18 -4.250 -5.112 3.240 1.00 0.09 H new ATOM 0 HH2 TRP A 18 -3.352 -7.345 2.799 1.00 0.08 H new ATOM 558 N ARG A 19 -0.922 0.283 6.294 1.00 0.12 N ATOM 559 CA ARG A 19 -1.319 1.617 6.806 1.00 0.13 C ATOM 560 C ARG A 19 -2.841 1.699 6.934 1.00 0.13 C ATOM 561 O ARG A 19 -3.543 0.771 6.542 1.00 0.15 O ATOM 562 CB ARG A 19 -0.801 2.703 5.848 1.00 0.19 C ATOM 563 CG ARG A 19 0.041 2.127 4.720 1.00 0.28 C ATOM 564 CD ARG A 19 1.040 3.127 4.155 1.00 0.29 C ATOM 565 NE ARG A 19 1.967 3.745 5.142 1.00 0.61 N ATOM 566 CZ ARG A 19 2.515 3.176 6.244 1.00 1.00 C ATOM 567 NH1 ARG A 19 2.109 2.012 6.738 1.00 2.03 N ATOM 568 NH2 ARG A 19 3.483 3.821 6.882 1.00 1.09 N ATOM 0 H ARG A 19 -0.851 0.234 5.278 1.00 0.12 H new ATOM 0 HA ARG A 19 -0.883 1.773 7.793 1.00 0.13 H new ATOM 0 HB2 ARG A 19 -1.647 3.245 5.426 1.00 0.19 H new ATOM 0 HB3 ARG A 19 -0.207 3.425 6.409 1.00 0.19 H new ATOM 0 HG2 ARG A 19 0.578 1.252 5.085 1.00 0.28 H new ATOM 0 HG3 ARG A 19 -0.617 1.787 3.920 1.00 0.28 H new ATOM 0 HD2 ARG A 19 1.634 2.626 3.391 1.00 0.29 H new ATOM 0 HD3 ARG A 19 0.486 3.923 3.657 1.00 0.29 H new ATOM 0 HE ARG A 19 2.222 4.717 4.968 1.00 0.61 H new ATOM 0 HH11 ARG A 19 1.351 1.502 6.285 1.00 2.03 H new ATOM 0 HH12 ARG A 19 2.556 1.628 7.571 1.00 2.03 H new ATOM 0 HH21 ARG A 19 3.802 4.728 6.542 1.00 1.09 H new ATOM 0 HH22 ARG A 19 3.908 3.410 7.713 1.00 1.09 H new ATOM 582 N ARG A 20 -3.346 2.780 7.530 1.00 0.15 N ATOM 583 CA ARG A 20 -4.782 2.994 7.634 1.00 0.17 C ATOM 584 C ARG A 20 -5.296 3.896 6.515 1.00 0.19 C ATOM 585 O ARG A 20 -4.581 4.779 6.037 1.00 0.25 O ATOM 586 CB ARG A 20 -5.152 3.638 8.972 1.00 0.28 C ATOM 587 CG ARG A 20 -5.113 2.729 10.190 1.00 1.13 C ATOM 588 CD ARG A 20 -5.440 1.272 9.890 1.00 1.98 C ATOM 589 NE ARG A 20 -4.241 0.484 9.611 1.00 2.63 N ATOM 590 CZ ARG A 20 -3.871 -0.577 10.332 1.00 3.24 C ATOM 591 NH1 ARG A 20 -4.667 -1.054 11.282 1.00 3.59 N ATOM 592 NH2 ARG A 20 -2.709 -1.178 10.094 1.00 3.90 N ATOM 0 H ARG A 20 -2.779 3.518 7.947 1.00 0.15 H new ATOM 0 HA ARG A 20 -5.246 2.011 7.555 1.00 0.17 H new ATOM 0 HB2 ARG A 20 -4.476 4.475 9.148 1.00 0.28 H new ATOM 0 HB3 ARG A 20 -6.156 4.052 8.886 1.00 0.28 H new ATOM 0 HG2 ARG A 20 -4.121 2.783 10.638 1.00 1.13 H new ATOM 0 HG3 ARG A 20 -5.819 3.103 10.932 1.00 1.13 H new ATOM 0 HD2 ARG A 20 -5.969 0.838 10.738 1.00 1.98 H new ATOM 0 HD3 ARG A 20 -6.114 1.221 9.035 1.00 1.98 H new ATOM 0 HE ARG A 20 -3.655 0.760 8.823 1.00 2.63 H new ATOM 0 HH11 ARG A 20 -5.567 -0.609 11.464 1.00 3.59 H new ATOM 0 HH12 ARG A 20 -4.379 -1.865 11.829 1.00 3.59 H new ATOM 0 HH21 ARG A 20 -2.096 -0.829 9.358 1.00 3.90 H new ATOM 0 HH22 ARG A 20 -2.431 -1.988 10.648 1.00 3.90 H new ATOM 606 N ASN A 21 -6.543 3.666 6.113 1.00 0.18 N ATOM 607 CA ASN A 21 -7.227 4.567 5.181 1.00 0.18 C ATOM 608 C ASN A 21 -8.036 5.599 5.983 1.00 0.17 C ATOM 609 O ASN A 21 -7.928 5.604 7.211 1.00 0.17 O ATOM 610 CB ASN A 21 -8.141 3.816 4.174 1.00 0.19 C ATOM 611 CG ASN A 21 -9.510 3.391 4.720 1.00 0.17 C ATOM 612 OD1 ASN A 21 -9.925 3.763 5.817 1.00 0.18 O ATOM 613 ND2 ASN A 21 -10.234 2.600 3.944 1.00 0.20 N ATOM 0 H ASN A 21 -7.101 2.868 6.415 1.00 0.18 H new ATOM 0 HA ASN A 21 -6.466 5.068 4.583 1.00 0.18 H new ATOM 0 HB2 ASN A 21 -8.298 4.455 3.305 1.00 0.19 H new ATOM 0 HB3 ASN A 21 -7.616 2.927 3.825 1.00 0.19 H new ATOM 0 HD21 ASN A 21 -11.155 2.287 4.252 1.00 0.20 H new ATOM 0 HD22 ASN A 21 -9.871 2.303 3.038 1.00 0.20 H new ATOM 620 N ALA A 22 -8.903 6.390 5.319 1.00 0.19 N ATOM 621 CA ALA A 22 -9.596 7.521 5.957 1.00 0.24 C ATOM 622 C ALA A 22 -10.337 7.147 7.245 1.00 0.26 C ATOM 623 O ALA A 22 -10.464 7.972 8.149 1.00 0.36 O ATOM 624 CB ALA A 22 -10.585 8.140 4.983 1.00 0.29 C ATOM 0 H ALA A 22 -9.139 6.263 4.335 1.00 0.19 H new ATOM 0 HA ALA A 22 -8.817 8.232 6.232 1.00 0.24 H new ATOM 0 HB1 ALA A 22 -11.094 8.976 5.463 1.00 0.29 H new ATOM 0 HB2 ALA A 22 -10.053 8.497 4.101 1.00 0.29 H new ATOM 0 HB3 ALA A 22 -11.319 7.392 4.685 1.00 0.29 H new ATOM 630 N ASN A 23 -10.809 5.913 7.341 1.00 0.25 N ATOM 631 CA ASN A 23 -11.658 5.514 8.451 1.00 0.33 C ATOM 632 C ASN A 23 -10.849 4.661 9.404 1.00 0.24 C ATOM 633 O ASN A 23 -11.357 4.134 10.396 1.00 0.35 O ATOM 634 CB ASN A 23 -12.875 4.752 7.940 1.00 0.51 C ATOM 635 CG ASN A 23 -13.997 4.667 8.948 1.00 0.85 C ATOM 636 OD1 ASN A 23 -14.080 3.724 9.736 1.00 1.16 O ATOM 637 ND2 ASN A 23 -14.878 5.645 8.922 1.00 1.61 N ATOM 0 H ASN A 23 -10.619 5.173 6.665 1.00 0.25 H new ATOM 0 HA ASN A 23 -12.017 6.399 8.977 1.00 0.33 H new ATOM 0 HB2 ASN A 23 -13.245 5.237 7.036 1.00 0.51 H new ATOM 0 HB3 ASN A 23 -12.571 3.743 7.660 1.00 0.51 H new ATOM 0 HD21 ASN A 23 -15.665 5.640 9.570 1.00 1.61 H new ATOM 0 HD22 ASN A 23 -14.773 6.408 8.253 1.00 1.61 H new ATOM 644 N GLY A 24 -9.572 4.545 9.093 1.00 0.17 N ATOM 645 CA GLY A 24 -8.697 3.743 9.896 1.00 0.20 C ATOM 646 C GLY A 24 -8.729 2.294 9.478 1.00 0.18 C ATOM 647 O GLY A 24 -8.553 1.398 10.301 1.00 0.22 O ATOM 0 H GLY A 24 -9.128 4.997 8.293 1.00 0.17 H new ATOM 0 HA2 GLY A 24 -7.679 4.123 9.815 1.00 0.20 H new ATOM 0 HA3 GLY A 24 -8.986 3.826 10.944 1.00 0.20 H new ATOM 651 N ASP A 25 -8.961 2.060 8.196 1.00 0.15 N ATOM 652 CA ASP A 25 -9.008 0.713 7.677 1.00 0.16 C ATOM 653 C ASP A 25 -7.623 0.286 7.223 1.00 0.16 C ATOM 654 O ASP A 25 -6.767 1.117 6.959 1.00 0.26 O ATOM 655 CB ASP A 25 -9.953 0.616 6.487 1.00 0.20 C ATOM 656 CG ASP A 25 -11.386 1.020 6.799 1.00 0.63 C ATOM 657 OD1 ASP A 25 -12.021 1.680 5.950 1.00 1.27 O ATOM 658 OD2 ASP A 25 -11.870 0.725 7.914 1.00 0.71 O ATOM 0 H ASP A 25 -9.119 2.789 7.500 1.00 0.15 H new ATOM 0 HA ASP A 25 -9.366 0.063 8.475 1.00 0.16 H new ATOM 0 HB2 ASP A 25 -9.575 1.248 5.684 1.00 0.20 H new ATOM 0 HB3 ASP A 25 -9.948 -0.409 6.115 1.00 0.20 H new ATOM 663 N PRO A 26 -7.404 -1.014 7.115 1.00 0.11 N ATOM 664 CA PRO A 26 -6.124 -1.576 6.698 1.00 0.10 C ATOM 665 C PRO A 26 -5.911 -1.495 5.185 1.00 0.08 C ATOM 666 O PRO A 26 -6.777 -1.889 4.406 1.00 0.11 O ATOM 667 CB PRO A 26 -6.212 -3.036 7.160 1.00 0.14 C ATOM 668 CG PRO A 26 -7.673 -3.349 7.240 1.00 0.21 C ATOM 669 CD PRO A 26 -8.406 -2.034 7.403 1.00 0.21 C ATOM 0 HA PRO A 26 -5.281 -1.032 7.124 1.00 0.10 H new ATOM 0 HB2 PRO A 26 -5.707 -3.700 6.458 1.00 0.14 H new ATOM 0 HB3 PRO A 26 -5.729 -3.170 8.128 1.00 0.14 H new ATOM 0 HG2 PRO A 26 -8.005 -3.865 6.339 1.00 0.21 H new ATOM 0 HG3 PRO A 26 -7.879 -4.011 8.081 1.00 0.21 H new ATOM 0 HD2 PRO A 26 -9.251 -1.964 6.718 1.00 0.21 H new ATOM 0 HD3 PRO A 26 -8.804 -1.925 8.412 1.00 0.21 H new ATOM 677 N VAL A 27 -4.748 -1.003 4.770 1.00 0.07 N ATOM 678 CA VAL A 27 -4.445 -0.886 3.336 1.00 0.08 C ATOM 679 C VAL A 27 -3.012 -1.288 3.058 1.00 0.10 C ATOM 680 O VAL A 27 -2.135 -1.143 3.910 1.00 0.11 O ATOM 681 CB VAL A 27 -4.690 0.526 2.708 1.00 0.10 C ATOM 682 CG1 VAL A 27 -6.118 0.686 2.223 1.00 0.12 C ATOM 683 CG2 VAL A 27 -4.356 1.679 3.642 1.00 0.12 C ATOM 0 H VAL A 27 -4.005 -0.681 5.391 1.00 0.07 H new ATOM 0 HA VAL A 27 -5.155 -1.564 2.861 1.00 0.08 H new ATOM 0 HB VAL A 27 -4.003 0.573 1.863 1.00 0.10 H new ATOM 0 HG11 VAL A 27 -6.247 1.680 1.794 1.00 0.12 H new ATOM 0 HG12 VAL A 27 -6.331 -0.067 1.465 1.00 0.12 H new ATOM 0 HG13 VAL A 27 -6.803 0.561 3.061 1.00 0.12 H new ATOM 0 HG21 VAL A 27 -4.551 2.625 3.137 1.00 0.12 H new ATOM 0 HG22 VAL A 27 -4.973 1.612 4.538 1.00 0.12 H new ATOM 0 HG23 VAL A 27 -3.304 1.628 3.922 1.00 0.12 H new ATOM 693 N CYS A 28 -2.790 -1.804 1.857 1.00 0.12 N ATOM 694 CA CYS A 28 -1.476 -2.221 1.428 1.00 0.15 C ATOM 695 C CYS A 28 -0.614 -0.959 1.201 1.00 0.13 C ATOM 696 O CYS A 28 -1.177 0.143 1.162 1.00 0.15 O ATOM 697 CB CYS A 28 -1.660 -3.060 0.147 1.00 0.19 C ATOM 698 SG CYS A 28 -1.877 -2.090 -1.363 1.00 0.22 S ATOM 0 H CYS A 28 -3.520 -1.942 1.158 1.00 0.12 H new ATOM 0 HA CYS A 28 -0.962 -2.833 2.169 1.00 0.15 H new ATOM 0 HB2 CYS A 28 -0.792 -3.708 0.025 1.00 0.19 H new ATOM 0 HB3 CYS A 28 -2.527 -3.708 0.274 1.00 0.19 H new ATOM 0 HG CYS A 28 -2.955 -2.479 -1.977 1.00 0.22 H new ATOM 703 N ASN A 29 0.720 -1.093 1.047 1.00 0.13 N ATOM 704 CA ASN A 29 1.607 0.071 1.033 1.00 0.17 C ATOM 705 C ASN A 29 1.131 1.129 0.046 1.00 0.15 C ATOM 706 O ASN A 29 0.930 2.270 0.435 1.00 0.16 O ATOM 707 CB ASN A 29 3.075 -0.317 0.744 1.00 0.27 C ATOM 708 CG ASN A 29 4.040 0.819 1.036 1.00 0.70 C ATOM 709 OD1 ASN A 29 3.697 2.029 0.631 1.00 1.52 O flip ATOM 710 ND2 ASN A 29 5.097 0.607 1.612 1.00 0.40 N flip ATOM 0 H ASN A 29 1.195 -1.988 0.932 1.00 0.13 H new ATOM 0 HA ASN A 29 1.569 0.498 2.035 1.00 0.17 H new ATOM 0 HB2 ASN A 29 3.345 -1.184 1.347 1.00 0.27 H new ATOM 0 HB3 ASN A 29 3.171 -0.613 -0.301 1.00 0.27 H new ATOM 0 HD21 ASN A 29 5.333 -0.339 1.912 1.00 0.40 H new ATOM 0 HD22 ASN A 29 5.743 1.376 1.792 1.00 0.40 H new ATOM 717 N ALA A 30 0.946 0.755 -1.210 1.00 0.17 N ATOM 718 CA ALA A 30 0.569 1.708 -2.248 1.00 0.18 C ATOM 719 C ALA A 30 -0.663 2.512 -1.867 1.00 0.20 C ATOM 720 O ALA A 30 -0.716 3.705 -2.099 1.00 0.19 O ATOM 721 CB ALA A 30 0.324 1.019 -3.566 1.00 0.21 C ATOM 0 H ALA A 30 1.051 -0.205 -1.539 1.00 0.17 H new ATOM 0 HA ALA A 30 1.411 2.393 -2.351 1.00 0.18 H new ATOM 0 HB1 ALA A 30 0.045 1.758 -4.317 1.00 0.21 H new ATOM 0 HB2 ALA A 30 1.232 0.505 -3.882 1.00 0.21 H new ATOM 0 HB3 ALA A 30 -0.482 0.294 -3.453 1.00 0.21 H new ATOM 727 N CYS A 31 -1.644 1.859 -1.277 1.00 0.26 N ATOM 728 CA CYS A 31 -2.892 2.526 -0.927 1.00 0.30 C ATOM 729 C CYS A 31 -2.715 3.502 0.219 1.00 0.32 C ATOM 730 O CYS A 31 -3.210 4.624 0.157 1.00 0.41 O ATOM 731 CB CYS A 31 -3.970 1.508 -0.640 1.00 0.34 C ATOM 732 SG CYS A 31 -4.419 0.548 -2.092 1.00 0.39 S ATOM 0 H CYS A 31 -1.606 0.870 -1.029 1.00 0.26 H new ATOM 0 HA CYS A 31 -3.207 3.119 -1.786 1.00 0.30 H new ATOM 0 HB2 CYS A 31 -3.628 0.834 0.145 1.00 0.34 H new ATOM 0 HB3 CYS A 31 -4.854 2.019 -0.259 1.00 0.34 H new ATOM 0 HG CYS A 31 -3.676 -0.517 -2.155 1.00 0.39 H new ATOM 737 N GLY A 32 -1.995 3.099 1.248 1.00 0.28 N ATOM 738 CA GLY A 32 -1.708 4.032 2.321 1.00 0.29 C ATOM 739 C GLY A 32 -0.670 5.057 1.910 1.00 0.30 C ATOM 740 O GLY A 32 -0.640 6.154 2.434 1.00 0.46 O ATOM 0 H GLY A 32 -1.608 2.162 1.364 1.00 0.28 H new ATOM 0 HA2 GLY A 32 -2.626 4.541 2.616 1.00 0.29 H new ATOM 0 HA3 GLY A 32 -1.353 3.484 3.194 1.00 0.29 H new ATOM 744 N LEU A 33 0.189 4.703 0.976 1.00 0.19 N ATOM 745 CA LEU A 33 1.188 5.642 0.487 1.00 0.16 C ATOM 746 C LEU A 33 0.510 6.659 -0.399 1.00 0.14 C ATOM 747 O LEU A 33 0.675 7.861 -0.218 1.00 0.15 O ATOM 748 CB LEU A 33 2.308 4.923 -0.284 1.00 0.16 C ATOM 749 CG LEU A 33 3.527 5.756 -0.649 1.00 0.19 C ATOM 750 CD1 LEU A 33 4.797 4.916 -0.564 1.00 0.48 C ATOM 751 CD2 LEU A 33 3.373 6.271 -2.057 1.00 0.54 C ATOM 0 H LEU A 33 0.219 3.781 0.541 1.00 0.19 H new ATOM 0 HA LEU A 33 1.650 6.140 1.340 1.00 0.16 H new ATOM 0 HB2 LEU A 33 2.642 4.074 0.313 1.00 0.16 H new ATOM 0 HB3 LEU A 33 1.884 4.519 -1.203 1.00 0.16 H new ATOM 0 HG LEU A 33 3.605 6.587 0.052 1.00 0.19 H new ATOM 0 HD11 LEU A 33 5.658 5.530 -0.829 1.00 0.48 H new ATOM 0 HD12 LEU A 33 4.918 4.541 0.452 1.00 0.48 H new ATOM 0 HD13 LEU A 33 4.724 4.076 -1.255 1.00 0.48 H new ATOM 0 HD21 LEU A 33 4.245 6.869 -2.323 1.00 0.54 H new ATOM 0 HD22 LEU A 33 3.286 5.430 -2.745 1.00 0.54 H new ATOM 0 HD23 LEU A 33 2.476 6.887 -2.123 1.00 0.54 H new ATOM 763 N TYR A 34 -0.308 6.173 -1.318 1.00 0.14 N ATOM 764 CA TYR A 34 -0.859 7.018 -2.332 1.00 0.16 C ATOM 765 C TYR A 34 -1.954 7.897 -1.766 1.00 0.13 C ATOM 766 O TYR A 34 -2.025 9.087 -2.083 1.00 0.15 O ATOM 767 CB TYR A 34 -1.372 6.169 -3.496 1.00 0.24 C ATOM 768 CG TYR A 34 -2.041 6.921 -4.610 1.00 0.25 C ATOM 769 CD1 TYR A 34 -3.375 7.288 -4.519 1.00 0.26 C ATOM 770 CD2 TYR A 34 -1.355 7.211 -5.771 1.00 0.30 C ATOM 771 CE1 TYR A 34 -4.003 7.926 -5.559 1.00 0.32 C ATOM 772 CE2 TYR A 34 -1.972 7.859 -6.815 1.00 0.35 C ATOM 773 CZ TYR A 34 -3.298 8.215 -6.706 1.00 0.36 C ATOM 774 OH TYR A 34 -3.921 8.850 -7.750 1.00 0.44 O ATOM 0 H TYR A 34 -0.597 5.196 -1.372 1.00 0.14 H new ATOM 0 HA TYR A 34 -0.075 7.676 -2.706 1.00 0.16 H new ATOM 0 HB2 TYR A 34 -0.532 5.612 -3.912 1.00 0.24 H new ATOM 0 HB3 TYR A 34 -2.077 5.436 -3.103 1.00 0.24 H new ATOM 0 HD1 TYR A 34 -3.927 7.069 -3.617 1.00 0.26 H new ATOM 0 HD2 TYR A 34 -0.318 6.925 -5.861 1.00 0.30 H new ATOM 0 HE1 TYR A 34 -5.045 8.200 -5.478 1.00 0.32 H new ATOM 0 HE2 TYR A 34 -1.420 8.087 -7.715 1.00 0.35 H new ATOM 0 HH TYR A 34 -3.282 8.980 -8.482 1.00 0.44 H new ATOM 784 N TYR A 35 -2.807 7.320 -0.928 1.00 0.14 N ATOM 785 CA TYR A 35 -3.846 8.104 -0.274 1.00 0.17 C ATOM 786 C TYR A 35 -3.241 9.215 0.574 1.00 0.16 C ATOM 787 O TYR A 35 -3.862 10.253 0.781 1.00 0.20 O ATOM 788 CB TYR A 35 -4.743 7.217 0.596 1.00 0.24 C ATOM 789 CG TYR A 35 -5.833 7.984 1.281 1.00 0.30 C ATOM 790 CD1 TYR A 35 -6.980 8.344 0.604 1.00 0.35 C ATOM 791 CD2 TYR A 35 -5.728 8.306 2.612 1.00 0.50 C ATOM 792 CE1 TYR A 35 -7.997 9.005 1.243 1.00 0.42 C ATOM 793 CE2 TYR A 35 -6.730 8.967 3.269 1.00 0.57 C ATOM 794 CZ TYR A 35 -7.808 9.480 2.504 1.00 0.45 C ATOM 795 OH TYR A 35 -8.887 9.979 3.238 1.00 0.57 O ATOM 0 H TYR A 35 -2.801 6.329 -0.688 1.00 0.14 H new ATOM 0 HA TYR A 35 -4.455 8.554 -1.058 1.00 0.17 H new ATOM 0 HB2 TYR A 35 -5.188 6.439 -0.025 1.00 0.24 H new ATOM 0 HB3 TYR A 35 -4.132 6.716 1.346 1.00 0.24 H new ATOM 0 HD1 TYR A 35 -7.078 8.102 -0.444 1.00 0.35 H new ATOM 0 HD2 TYR A 35 -4.834 8.031 3.152 1.00 0.50 H new ATOM 0 HE1 TYR A 35 -8.946 9.148 0.747 1.00 0.42 H new ATOM 0 HE2 TYR A 35 -6.701 9.094 4.341 1.00 0.57 H new ATOM 0 HH TYR A 35 -8.575 10.276 4.118 1.00 0.57 H new ATOM 805 N LYS A 36 -2.023 9.019 1.039 1.00 0.15 N ATOM 806 CA LYS A 36 -1.407 9.988 1.923 1.00 0.21 C ATOM 807 C LYS A 36 -0.863 11.156 1.137 1.00 0.22 C ATOM 808 O LYS A 36 -0.816 12.289 1.619 1.00 0.32 O ATOM 809 CB LYS A 36 -0.306 9.329 2.721 1.00 0.28 C ATOM 810 CG LYS A 36 -0.812 8.656 3.999 1.00 0.38 C ATOM 811 CD LYS A 36 -2.208 8.044 3.846 1.00 0.50 C ATOM 812 CE LYS A 36 -2.854 7.723 5.183 1.00 0.84 C ATOM 813 NZ LYS A 36 -3.217 8.948 5.945 1.00 1.23 N ATOM 0 H LYS A 36 -1.446 8.207 0.822 1.00 0.15 H new ATOM 0 HA LYS A 36 -2.164 10.365 2.610 1.00 0.21 H new ATOM 0 HB2 LYS A 36 0.191 8.585 2.098 1.00 0.28 H new ATOM 0 HB3 LYS A 36 0.442 10.077 2.983 1.00 0.28 H new ATOM 0 HG2 LYS A 36 -0.110 7.876 4.293 1.00 0.38 H new ATOM 0 HG3 LYS A 36 -0.830 9.389 4.805 1.00 0.38 H new ATOM 0 HD2 LYS A 36 -2.846 8.735 3.295 1.00 0.50 H new ATOM 0 HD3 LYS A 36 -2.138 7.133 3.252 1.00 0.50 H new ATOM 0 HE2 LYS A 36 -3.749 7.123 5.017 1.00 0.84 H new ATOM 0 HE3 LYS A 36 -2.170 7.117 5.778 1.00 0.84 H new ATOM 0 HZ1 LYS A 36 -3.871 8.697 6.714 1.00 1.23 H new ATOM 0 HZ2 LYS A 36 -2.358 9.375 6.346 1.00 1.23 H new ATOM 0 HZ3 LYS A 36 -3.677 9.629 5.308 1.00 1.23 H new ATOM 827 N LEU A 37 -0.450 10.867 -0.075 1.00 0.20 N ATOM 828 CA LEU A 37 0.064 11.889 -0.959 1.00 0.24 C ATOM 829 C LEU A 37 -1.081 12.656 -1.600 1.00 0.25 C ATOM 830 O LEU A 37 -1.022 13.871 -1.766 1.00 0.31 O ATOM 831 CB LEU A 37 0.898 11.267 -2.082 1.00 0.29 C ATOM 832 CG LEU A 37 1.754 10.076 -1.684 1.00 0.49 C ATOM 833 CD1 LEU A 37 2.257 9.350 -2.912 1.00 1.19 C ATOM 834 CD2 LEU A 37 2.926 10.499 -0.826 1.00 0.67 C ATOM 0 H LEU A 37 -0.460 9.928 -0.474 1.00 0.20 H new ATOM 0 HA LEU A 37 0.684 12.558 -0.362 1.00 0.24 H new ATOM 0 HB2 LEU A 37 0.224 10.956 -2.881 1.00 0.29 H new ATOM 0 HB3 LEU A 37 1.549 12.037 -2.496 1.00 0.29 H new ATOM 0 HG LEU A 37 1.126 9.403 -1.100 1.00 0.49 H new ATOM 0 HD11 LEU A 37 2.868 8.500 -2.608 1.00 1.19 H new ATOM 0 HD12 LEU A 37 1.409 8.996 -3.498 1.00 1.19 H new ATOM 0 HD13 LEU A 37 2.857 10.030 -3.517 1.00 1.19 H new ATOM 0 HD21 LEU A 37 3.517 9.623 -0.560 1.00 0.67 H new ATOM 0 HD22 LEU A 37 3.548 11.201 -1.381 1.00 0.67 H new ATOM 0 HD23 LEU A 37 2.558 10.978 0.081 1.00 0.67 H new ATOM 846 N HIS A 38 -2.122 11.919 -1.967 1.00 0.23 N ATOM 847 CA HIS A 38 -3.111 12.414 -2.915 1.00 0.28 C ATOM 848 C HIS A 38 -4.530 12.460 -2.352 1.00 0.30 C ATOM 849 O HIS A 38 -5.457 12.869 -3.050 1.00 0.37 O ATOM 850 CB HIS A 38 -3.056 11.540 -4.171 1.00 0.29 C ATOM 851 CG HIS A 38 -1.776 11.719 -4.939 1.00 0.35 C ATOM 852 ND1 HIS A 38 -1.308 10.819 -5.872 1.00 1.00 N ATOM 853 CD2 HIS A 38 -0.836 12.692 -4.864 1.00 1.02 C ATOM 854 CE1 HIS A 38 -0.136 11.229 -6.327 1.00 0.77 C ATOM 855 NE2 HIS A 38 0.168 12.365 -5.734 1.00 0.69 N ATOM 0 H HIS A 38 -2.303 10.976 -1.622 1.00 0.23 H new ATOM 0 HA HIS A 38 -2.859 13.448 -3.149 1.00 0.28 H new ATOM 0 HB2 HIS A 38 -3.162 10.493 -3.887 1.00 0.29 H new ATOM 0 HB3 HIS A 38 -3.900 11.782 -4.816 1.00 0.29 H new ATOM 0 HD1 HIS A 38 -1.790 9.970 -6.166 1.00 1.00 H new ATOM 0 HD2 HIS A 38 -0.873 13.567 -4.232 1.00 1.02 H new ATOM 0 HE1 HIS A 38 0.470 10.718 -7.061 1.00 0.77 H new ATOM 864 N ASN A 39 -4.693 12.043 -1.098 1.00 0.26 N ATOM 865 CA ASN A 39 -6.000 12.059 -0.419 1.00 0.30 C ATOM 866 C ASN A 39 -7.027 11.199 -1.120 1.00 0.32 C ATOM 867 O ASN A 39 -8.231 11.397 -0.943 1.00 0.40 O ATOM 868 CB ASN A 39 -6.564 13.456 -0.352 1.00 0.39 C ATOM 869 CG ASN A 39 -5.677 14.418 0.449 1.00 1.01 C ATOM 870 OD1 ASN A 39 -4.756 13.974 1.138 1.00 1.57 O ATOM 871 ND2 ASN A 39 -5.965 15.728 0.435 1.00 1.87 N ATOM 0 H ASN A 39 -3.932 11.685 -0.521 1.00 0.26 H new ATOM 0 HA ASN A 39 -5.812 11.666 0.580 1.00 0.30 H new ATOM 0 HB2 ASN A 39 -6.689 13.841 -1.364 1.00 0.39 H new ATOM 0 HB3 ASN A 39 -7.555 13.421 0.100 1.00 0.39 H new ATOM 0 HD21 ASN A 39 -5.418 16.377 1.001 1.00 1.87 H new ATOM 0 HD22 ASN A 39 -6.731 16.076 -0.142 1.00 1.87 H new ATOM 878 N VAL A 40 -6.578 10.246 -1.902 1.00 0.30 N ATOM 879 CA VAL A 40 -7.510 9.362 -2.582 1.00 0.38 C ATOM 880 C VAL A 40 -6.983 7.950 -2.635 1.00 0.37 C ATOM 881 O VAL A 40 -5.784 7.722 -2.480 1.00 0.30 O ATOM 882 CB VAL A 40 -7.892 9.808 -4.013 1.00 0.45 C ATOM 883 CG1 VAL A 40 -9.109 10.696 -3.981 1.00 0.59 C ATOM 884 CG2 VAL A 40 -6.760 10.529 -4.715 1.00 0.42 C ATOM 0 H VAL A 40 -5.592 10.060 -2.085 1.00 0.30 H new ATOM 0 HA VAL A 40 -8.418 9.411 -1.981 1.00 0.38 H new ATOM 0 HB VAL A 40 -8.110 8.901 -4.577 1.00 0.45 H new ATOM 0 HG11 VAL A 40 -9.364 11.001 -4.996 1.00 0.59 H new ATOM 0 HG12 VAL A 40 -9.946 10.151 -3.545 1.00 0.59 H new ATOM 0 HG13 VAL A 40 -8.899 11.580 -3.379 1.00 0.59 H new ATOM 0 HG21 VAL A 40 -7.079 10.821 -5.715 1.00 0.42 H new ATOM 0 HG22 VAL A 40 -6.488 11.419 -4.147 1.00 0.42 H new ATOM 0 HG23 VAL A 40 -5.897 9.867 -4.788 1.00 0.42 H new ATOM 894 N ASN A 41 -7.885 7.013 -2.855 1.00 0.50 N ATOM 895 CA ASN A 41 -7.519 5.610 -2.905 1.00 0.55 C ATOM 896 C ASN A 41 -6.641 5.350 -4.115 1.00 0.44 C ATOM 897 O ASN A 41 -6.658 6.123 -5.072 1.00 0.43 O ATOM 898 CB ASN A 41 -8.750 4.701 -2.943 1.00 0.78 C ATOM 899 CG ASN A 41 -9.238 4.328 -1.557 1.00 1.16 C ATOM 900 OD1 ASN A 41 -8.866 3.287 -1.015 1.00 1.73 O ATOM 901 ND2 ASN A 41 -10.069 5.172 -0.975 1.00 1.16 N ATOM 0 H ASN A 41 -8.877 7.198 -3.002 1.00 0.50 H new ATOM 0 HA ASN A 41 -6.967 5.377 -1.995 1.00 0.55 H new ATOM 0 HB2 ASN A 41 -9.552 5.203 -3.484 1.00 0.78 H new ATOM 0 HB3 ASN A 41 -8.511 3.793 -3.497 1.00 0.78 H new ATOM 0 HD21 ASN A 41 -10.428 4.972 -0.041 1.00 1.16 H new ATOM 0 HD22 ASN A 41 -10.353 6.024 -1.459 1.00 1.16 H new ATOM 908 N ARG A 42 -5.898 4.257 -4.080 1.00 0.46 N ATOM 909 CA ARG A 42 -4.905 3.982 -5.099 1.00 0.39 C ATOM 910 C ARG A 42 -5.538 3.200 -6.235 1.00 0.45 C ATOM 911 O ARG A 42 -5.864 2.025 -6.058 1.00 0.51 O ATOM 912 CB ARG A 42 -3.754 3.187 -4.482 1.00 0.48 C ATOM 913 CG ARG A 42 -2.388 3.454 -5.107 1.00 1.13 C ATOM 914 CD ARG A 42 -2.330 3.099 -6.582 1.00 1.57 C ATOM 915 NE ARG A 42 -1.002 3.356 -7.141 1.00 2.08 N ATOM 916 CZ ARG A 42 -0.703 3.310 -8.441 1.00 2.71 C ATOM 917 NH1 ARG A 42 -1.630 3.002 -9.336 1.00 3.32 N ATOM 918 NH2 ARG A 42 0.533 3.571 -8.841 1.00 3.14 N ATOM 0 H ARG A 42 -5.966 3.544 -3.353 1.00 0.46 H new ATOM 0 HA ARG A 42 -4.517 4.920 -5.496 1.00 0.39 H new ATOM 0 HB2 ARG A 42 -3.702 3.415 -3.417 1.00 0.48 H new ATOM 0 HB3 ARG A 42 -3.977 2.124 -4.569 1.00 0.48 H new ATOM 0 HG2 ARG A 42 -2.137 4.507 -4.983 1.00 1.13 H new ATOM 0 HG3 ARG A 42 -1.631 2.881 -4.571 1.00 1.13 H new ATOM 0 HD2 ARG A 42 -2.585 2.048 -6.715 1.00 1.57 H new ATOM 0 HD3 ARG A 42 -3.074 3.679 -7.127 1.00 1.57 H new ATOM 0 HE ARG A 42 -0.251 3.587 -6.490 1.00 2.08 H new ATOM 0 HH11 ARG A 42 -2.583 2.797 -9.034 1.00 3.32 H new ATOM 0 HH12 ARG A 42 -1.391 2.970 -10.327 1.00 3.32 H new ATOM 0 HH21 ARG A 42 1.252 3.806 -8.156 1.00 3.14 H new ATOM 0 HH22 ARG A 42 0.766 3.537 -9.834 1.00 3.14 H new