USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 278 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 CYS SG : rot 152:sc= 0.744 USER MOD Set 1.2: A 9 ASN :FLIP amide:sc= 0.944 F(o=1.4,f=2.9) USER MOD Set 1.3: A 10 CYS SG : rot -18:sc= 1.44 USER MOD Set 1.4: A 28 CYS SG : rot -125:sc= 0.777 USER MOD Set 1.5: A 31 CYS SG : rot 84:sc= -1 USER MOD Single : A 5 THR OG1 : rot 28:sc= 0.661 USER MOD Single : A 6 CYS SG : rot 180:sc= 0.0491 USER MOD Single : A 11 GLN :FLIP amide:sc=-0.00743 F(o=-1,f=-0.0074) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.152 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= -0.471 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -2.33! C(o=-2.3!,f=-14!) USER MOD Single : A 23 ASN : amide:sc= -0.0707 K(o=-0.071,f=-1.4) USER MOD Single : A 29 ASN :FLIP amide:sc= -1.28 F(o=-5.1!,f=-1.3) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= -0.687 USER MOD Single : A 36 LYS NZ :NH3+ 161:sc= -0.037 (180deg=-0.334) USER MOD Single : A 38 HIS : no HE2:sc= 0.98 K(o=0.98,f=-3.9!) USER MOD Single : A 39 ASN :FLIP amide:sc= -0.0268 F(o=-0.72,f=-0.027) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 359 N THR A 5 -2.953 -9.048 6.971 1.00 0.26 N ATOM 360 CA THR A 5 -4.315 -8.556 6.775 1.00 0.18 C ATOM 361 C THR A 5 -4.658 -8.495 5.281 1.00 0.14 C ATOM 362 O THR A 5 -3.935 -9.053 4.464 1.00 0.15 O ATOM 363 CB THR A 5 -4.450 -7.163 7.431 1.00 0.25 C ATOM 364 OG1 THR A 5 -3.630 -7.128 8.600 1.00 0.38 O ATOM 365 CG2 THR A 5 -5.895 -6.863 7.837 1.00 0.34 C ATOM 0 HA THR A 5 -5.019 -9.241 7.246 1.00 0.18 H new ATOM 0 HB THR A 5 -4.138 -6.413 6.704 1.00 0.25 H new ATOM 0 HG1 THR A 5 -2.880 -7.749 8.492 1.00 0.38 H new ATOM 0 HG21 THR A 5 -5.947 -5.875 8.294 1.00 0.34 H new ATOM 0 HG22 THR A 5 -6.534 -6.888 6.954 1.00 0.34 H new ATOM 0 HG23 THR A 5 -6.235 -7.612 8.552 1.00 0.34 H new ATOM 373 N CYS A 6 -5.785 -7.868 4.942 1.00 0.15 N ATOM 374 CA CYS A 6 -6.172 -7.632 3.549 1.00 0.14 C ATOM 375 C CYS A 6 -6.321 -6.145 3.266 1.00 0.13 C ATOM 376 O CYS A 6 -6.668 -5.373 4.159 1.00 0.15 O ATOM 377 CB CYS A 6 -7.486 -8.341 3.267 1.00 0.17 C ATOM 378 SG CYS A 6 -8.738 -8.098 4.549 1.00 0.86 S ATOM 0 H CYS A 6 -6.455 -7.510 5.623 1.00 0.15 H new ATOM 0 HA CYS A 6 -5.389 -8.024 2.900 1.00 0.14 H new ATOM 0 HB2 CYS A 6 -7.881 -7.988 2.315 1.00 0.17 H new ATOM 0 HB3 CYS A 6 -7.295 -9.408 3.156 1.00 0.17 H new ATOM 0 HG CYS A 6 -9.823 -8.736 4.223 1.00 0.86 H new ATOM 384 N CYS A 7 -6.053 -5.738 2.022 1.00 0.12 N ATOM 385 CA CYS A 7 -6.106 -4.316 1.684 1.00 0.11 C ATOM 386 C CYS A 7 -7.552 -3.858 1.447 1.00 0.10 C ATOM 387 O CYS A 7 -8.273 -4.478 0.667 1.00 0.10 O ATOM 388 CB CYS A 7 -5.237 -3.974 0.450 1.00 0.14 C ATOM 389 SG CYS A 7 -5.273 -2.206 0.036 1.00 0.21 S ATOM 0 H CYS A 7 -5.803 -6.357 1.250 1.00 0.12 H new ATOM 0 HA CYS A 7 -5.697 -3.778 2.540 1.00 0.11 H new ATOM 0 HB2 CYS A 7 -4.208 -4.278 0.640 1.00 0.14 H new ATOM 0 HB3 CYS A 7 -5.586 -4.551 -0.406 1.00 0.14 H new ATOM 0 HG CYS A 7 -4.165 -1.877 -0.558 1.00 0.21 H new ATOM 394 N ALA A 8 -7.951 -2.764 2.118 1.00 0.13 N ATOM 395 CA ALA A 8 -9.259 -2.104 1.929 1.00 0.17 C ATOM 396 C ALA A 8 -9.444 -1.544 0.515 1.00 0.21 C ATOM 397 O ALA A 8 -10.241 -0.633 0.295 1.00 0.31 O ATOM 398 CB ALA A 8 -9.423 -0.962 2.928 1.00 0.18 C ATOM 0 H ALA A 8 -7.367 -2.305 2.817 1.00 0.13 H new ATOM 0 HA ALA A 8 -10.016 -2.872 2.091 1.00 0.17 H new ATOM 0 HB1 ALA A 8 -10.391 -0.484 2.778 1.00 0.18 H new ATOM 0 HB2 ALA A 8 -9.366 -1.355 3.943 1.00 0.18 H new ATOM 0 HB3 ALA A 8 -8.630 -0.230 2.777 1.00 0.18 H new ATOM 404 N ASN A 9 -8.710 -2.095 -0.420 1.00 0.18 N ATOM 405 CA ASN A 9 -8.717 -1.639 -1.798 1.00 0.23 C ATOM 406 C ASN A 9 -8.294 -2.754 -2.749 1.00 0.24 C ATOM 407 O ASN A 9 -8.925 -2.958 -3.781 1.00 0.32 O ATOM 408 CB ASN A 9 -7.799 -0.423 -1.959 1.00 0.26 C ATOM 409 CG ASN A 9 -7.643 -0.002 -3.415 1.00 0.38 C ATOM 410 OD1 ASN A 9 -6.538 -0.408 -4.032 1.00 0.53 O flip ATOM 411 ND2 ASN A 9 -8.489 0.700 -3.968 1.00 0.57 N flip ATOM 0 H ASN A 9 -8.083 -2.881 -0.249 1.00 0.18 H new ATOM 0 HA ASN A 9 -9.736 -1.348 -2.053 1.00 0.23 H new ATOM 0 HB2 ASN A 9 -8.201 0.411 -1.384 1.00 0.26 H new ATOM 0 HB3 ASN A 9 -6.818 -0.654 -1.543 1.00 0.26 H new ATOM 0 HD21 ASN A 9 -9.324 0.990 -3.458 1.00 0.57 H new ATOM 0 HD22 ASN A 9 -8.356 0.992 -4.936 1.00 0.57 H new ATOM 418 N CYS A 10 -7.240 -3.496 -2.396 1.00 0.21 N ATOM 419 CA CYS A 10 -6.722 -4.516 -3.301 1.00 0.28 C ATOM 420 C CYS A 10 -7.038 -5.930 -2.810 1.00 0.22 C ATOM 421 O CYS A 10 -6.839 -6.902 -3.538 1.00 0.31 O ATOM 422 CB CYS A 10 -5.206 -4.362 -3.498 1.00 0.52 C ATOM 423 SG CYS A 10 -4.655 -2.669 -3.718 1.00 0.76 S ATOM 0 H CYS A 10 -6.741 -3.411 -1.510 1.00 0.21 H new ATOM 0 HA CYS A 10 -7.222 -4.369 -4.258 1.00 0.28 H new ATOM 0 HB2 CYS A 10 -4.695 -4.788 -2.635 1.00 0.52 H new ATOM 0 HB3 CYS A 10 -4.904 -4.945 -4.368 1.00 0.52 H new ATOM 0 HG CYS A 10 -5.668 -1.921 -4.041 1.00 0.76 H new ATOM 428 N GLN A 11 -7.554 -6.030 -1.579 1.00 0.18 N ATOM 429 CA GLN A 11 -7.754 -7.305 -0.884 1.00 0.21 C ATOM 430 C GLN A 11 -6.543 -8.248 -0.959 1.00 0.26 C ATOM 431 O GLN A 11 -6.662 -9.439 -0.666 1.00 0.34 O ATOM 432 CB GLN A 11 -9.012 -8.003 -1.403 1.00 0.24 C ATOM 433 CG GLN A 11 -10.285 -7.655 -0.636 1.00 0.74 C ATOM 434 CD GLN A 11 -10.697 -6.194 -0.741 1.00 1.26 C ATOM 435 OE1 GLN A 11 -10.426 -5.558 -1.873 1.00 1.77 O flip ATOM 436 NE2 GLN A 11 -11.285 -5.644 0.189 1.00 1.90 N flip ATOM 0 H GLN A 11 -7.847 -5.220 -1.033 1.00 0.18 H new ATOM 0 HA GLN A 11 -7.879 -7.060 0.171 1.00 0.21 H new ATOM 0 HB2 GLN A 11 -9.151 -7.743 -2.452 1.00 0.24 H new ATOM 0 HB3 GLN A 11 -8.859 -9.081 -1.360 1.00 0.24 H new ATOM 0 HG2 GLN A 11 -11.100 -8.278 -1.005 1.00 0.74 H new ATOM 0 HG3 GLN A 11 -10.143 -7.906 0.415 1.00 0.74 H new ATOM 0 HE21 GLN A 11 -11.479 -6.161 1.047 1.00 1.90 H new ATOM 0 HE22 GLN A 11 -11.579 -4.671 0.102 1.00 1.90 H new ATOM 445 N THR A 12 -5.386 -7.719 -1.345 1.00 0.25 N ATOM 446 CA THR A 12 -4.152 -8.466 -1.287 1.00 0.26 C ATOM 447 C THR A 12 -3.795 -8.711 0.162 1.00 0.21 C ATOM 448 O THR A 12 -4.145 -7.923 1.045 1.00 0.19 O ATOM 449 CB THR A 12 -2.978 -7.740 -1.998 1.00 0.28 C ATOM 450 OG1 THR A 12 -1.909 -8.664 -2.228 1.00 0.33 O ATOM 451 CG2 THR A 12 -2.444 -6.572 -1.167 1.00 0.24 C ATOM 0 H THR A 12 -5.286 -6.769 -1.702 1.00 0.25 H new ATOM 0 HA THR A 12 -4.309 -9.407 -1.813 1.00 0.26 H new ATOM 0 HB THR A 12 -3.359 -7.348 -2.941 1.00 0.28 H new ATOM 0 HG1 THR A 12 -1.170 -8.204 -2.678 1.00 0.33 H new ATOM 0 HG21 THR A 12 -1.624 -6.091 -1.700 1.00 0.24 H new ATOM 0 HG22 THR A 12 -3.242 -5.849 -1.001 1.00 0.24 H new ATOM 0 HG23 THR A 12 -2.085 -6.943 -0.207 1.00 0.24 H new ATOM 459 N THR A 13 -3.120 -9.804 0.391 1.00 0.22 N ATOM 460 CA THR A 13 -2.707 -10.185 1.720 1.00 0.23 C ATOM 461 C THR A 13 -1.223 -10.470 1.723 1.00 0.26 C ATOM 462 O THR A 13 -0.690 -11.134 2.613 1.00 0.42 O ATOM 463 CB THR A 13 -3.503 -11.400 2.225 1.00 0.28 C ATOM 464 OG1 THR A 13 -3.470 -12.454 1.250 1.00 0.33 O ATOM 465 CG2 THR A 13 -4.941 -10.997 2.498 1.00 0.28 C ATOM 0 H THR A 13 -2.839 -10.459 -0.338 1.00 0.22 H new ATOM 0 HA THR A 13 -2.913 -9.360 2.402 1.00 0.23 H new ATOM 0 HB THR A 13 -3.049 -11.759 3.149 1.00 0.28 H new ATOM 0 HG1 THR A 13 -3.978 -13.223 1.582 1.00 0.33 H new ATOM 0 HG21 THR A 13 -5.500 -11.862 2.855 1.00 0.28 H new ATOM 0 HG22 THR A 13 -4.962 -10.213 3.255 1.00 0.28 H new ATOM 0 HG23 THR A 13 -5.395 -10.626 1.579 1.00 0.28 H new ATOM 473 N THR A 14 -0.564 -9.957 0.703 1.00 0.22 N ATOM 474 CA THR A 14 0.879 -10.020 0.629 1.00 0.26 C ATOM 475 C THR A 14 1.437 -8.592 0.623 1.00 0.23 C ATOM 476 O THR A 14 1.714 -7.990 -0.415 1.00 0.36 O ATOM 477 CB THR A 14 1.401 -10.870 -0.572 1.00 0.38 C ATOM 478 OG1 THR A 14 2.816 -11.062 -0.450 1.00 1.26 O ATOM 479 CG2 THR A 14 1.097 -10.257 -1.937 1.00 1.04 C ATOM 0 H THR A 14 -1.008 -9.491 -0.088 1.00 0.22 H new ATOM 0 HA THR A 14 1.245 -10.546 1.511 1.00 0.26 H new ATOM 0 HB THR A 14 0.870 -11.821 -0.526 1.00 0.38 H new ATOM 0 HG1 THR A 14 3.140 -11.597 -1.205 1.00 1.26 H new ATOM 0 HG21 THR A 14 1.490 -10.903 -2.722 1.00 1.04 H new ATOM 0 HG22 THR A 14 0.019 -10.154 -2.058 1.00 1.04 H new ATOM 0 HG23 THR A 14 1.565 -9.275 -2.007 1.00 1.04 H new ATOM 487 N THR A 15 1.542 -8.028 1.811 1.00 0.17 N ATOM 488 CA THR A 15 1.991 -6.647 1.959 1.00 0.17 C ATOM 489 C THR A 15 2.710 -6.454 3.292 1.00 0.20 C ATOM 490 O THR A 15 2.218 -6.871 4.342 1.00 0.26 O ATOM 491 CB THR A 15 0.830 -5.623 1.825 1.00 0.20 C ATOM 492 OG1 THR A 15 0.132 -5.837 0.594 1.00 0.40 O ATOM 493 CG2 THR A 15 1.386 -4.215 1.843 1.00 0.29 C ATOM 0 H THR A 15 1.324 -8.499 2.689 1.00 0.17 H new ATOM 0 HA THR A 15 2.687 -6.456 1.142 1.00 0.17 H new ATOM 0 HB THR A 15 0.143 -5.756 2.661 1.00 0.20 H new ATOM 0 HG1 THR A 15 0.632 -5.425 -0.141 1.00 0.40 H new ATOM 0 HG21 THR A 15 0.569 -3.500 1.749 1.00 0.29 H new ATOM 0 HG22 THR A 15 1.912 -4.043 2.782 1.00 0.29 H new ATOM 0 HG23 THR A 15 2.078 -4.087 1.011 1.00 0.29 H new ATOM 501 N THR A 16 3.888 -5.845 3.239 1.00 0.25 N ATOM 502 CA THR A 16 4.706 -5.653 4.428 1.00 0.31 C ATOM 503 C THR A 16 4.313 -4.378 5.186 1.00 0.25 C ATOM 504 O THR A 16 4.720 -4.176 6.330 1.00 0.30 O ATOM 505 CB THR A 16 6.202 -5.613 4.051 1.00 0.43 C ATOM 506 OG1 THR A 16 6.481 -6.670 3.121 1.00 0.51 O ATOM 507 CG2 THR A 16 7.087 -5.782 5.278 1.00 0.54 C ATOM 0 H THR A 16 4.299 -5.475 2.382 1.00 0.25 H new ATOM 0 HA THR A 16 4.529 -6.500 5.091 1.00 0.31 H new ATOM 0 HB THR A 16 6.417 -4.642 3.604 1.00 0.43 H new ATOM 0 HG1 THR A 16 7.430 -6.649 2.876 1.00 0.51 H new ATOM 0 HG21 THR A 16 8.134 -5.749 4.978 1.00 0.54 H new ATOM 0 HG22 THR A 16 6.886 -4.977 5.985 1.00 0.54 H new ATOM 0 HG23 THR A 16 6.875 -6.741 5.751 1.00 0.54 H new ATOM 515 N LEU A 17 3.497 -3.531 4.565 1.00 0.21 N ATOM 516 CA LEU A 17 3.079 -2.281 5.232 1.00 0.21 C ATOM 517 C LEU A 17 1.567 -2.121 5.194 1.00 0.18 C ATOM 518 O LEU A 17 0.989 -1.903 4.129 1.00 0.29 O ATOM 519 CB LEU A 17 3.716 -1.038 4.585 1.00 0.35 C ATOM 520 CG LEU A 17 3.850 0.169 5.529 1.00 0.45 C ATOM 521 CD1 LEU A 17 4.546 -0.230 6.823 1.00 0.79 C ATOM 522 CD2 LEU A 17 4.620 1.295 4.863 1.00 0.76 C ATOM 0 H LEU A 17 3.116 -3.671 3.629 1.00 0.21 H new ATOM 0 HA LEU A 17 3.421 -2.358 6.264 1.00 0.21 H new ATOM 0 HB2 LEU A 17 4.705 -1.304 4.212 1.00 0.35 H new ATOM 0 HB3 LEU A 17 3.118 -0.745 3.722 1.00 0.35 H new ATOM 0 HG LEU A 17 2.844 0.519 5.761 1.00 0.45 H new ATOM 0 HD11 LEU A 17 4.629 0.640 7.475 1.00 0.79 H new ATOM 0 HD12 LEU A 17 3.966 -1.005 7.324 1.00 0.79 H new ATOM 0 HD13 LEU A 17 5.542 -0.611 6.598 1.00 0.79 H new ATOM 0 HD21 LEU A 17 4.701 2.137 5.551 1.00 0.76 H new ATOM 0 HD22 LEU A 17 5.618 0.946 4.597 1.00 0.76 H new ATOM 0 HD23 LEU A 17 4.095 1.612 3.962 1.00 0.76 H new ATOM 534 N TRP A 18 0.929 -2.240 6.349 1.00 0.13 N ATOM 535 CA TRP A 18 -0.488 -1.994 6.454 1.00 0.11 C ATOM 536 C TRP A 18 -0.768 -0.663 7.154 1.00 0.12 C ATOM 537 O TRP A 18 -0.850 -0.594 8.381 1.00 0.18 O ATOM 538 CB TRP A 18 -1.154 -3.131 7.218 1.00 0.11 C ATOM 539 CG TRP A 18 -0.981 -4.463 6.567 1.00 0.10 C ATOM 540 CD1 TRP A 18 -0.055 -5.406 6.879 1.00 0.12 C ATOM 541 CD2 TRP A 18 -1.757 -5.005 5.490 1.00 0.08 C ATOM 542 NE1 TRP A 18 -0.218 -6.496 6.085 1.00 0.12 N ATOM 543 CE2 TRP A 18 -1.250 -6.280 5.224 1.00 0.09 C ATOM 544 CE3 TRP A 18 -2.833 -4.541 4.731 1.00 0.09 C ATOM 545 CZ2 TRP A 18 -1.773 -7.103 4.240 1.00 0.09 C ATOM 546 CZ3 TRP A 18 -3.365 -5.357 3.751 1.00 0.09 C ATOM 547 CH2 TRP A 18 -2.846 -6.621 3.512 1.00 0.08 C ATOM 0 H TRP A 18 1.378 -2.507 7.225 1.00 0.13 H new ATOM 0 HA TRP A 18 -0.900 -1.941 5.446 1.00 0.11 H new ATOM 0 HB2 TRP A 18 -0.742 -3.171 8.226 1.00 0.11 H new ATOM 0 HB3 TRP A 18 -2.219 -2.918 7.316 1.00 0.11 H new ATOM 0 HD1 TRP A 18 0.699 -5.304 7.645 1.00 0.12 H new ATOM 0 HE1 TRP A 18 0.346 -7.345 6.127 1.00 0.12 H new ATOM 0 HE3 TRP A 18 -3.244 -3.558 4.907 1.00 0.09 H new ATOM 0 HZ2 TRP A 18 -1.359 -8.082 4.049 1.00 0.09 H new ATOM 0 HZ3 TRP A 18 -4.199 -5.005 3.161 1.00 0.09 H new ATOM 0 HH2 TRP A 18 -3.287 -7.239 2.744 1.00 0.08 H new ATOM 558 N ARG A 19 -0.946 0.374 6.356 1.00 0.12 N ATOM 559 CA ARG A 19 -1.329 1.710 6.852 1.00 0.13 C ATOM 560 C ARG A 19 -2.853 1.799 6.962 1.00 0.13 C ATOM 561 O ARG A 19 -3.554 0.878 6.545 1.00 0.15 O ATOM 562 CB ARG A 19 -0.778 2.779 5.889 1.00 0.19 C ATOM 563 CG ARG A 19 -0.009 2.179 4.720 1.00 0.28 C ATOM 564 CD ARG A 19 1.040 3.137 4.144 1.00 0.29 C ATOM 565 NE ARG A 19 2.047 3.489 5.147 1.00 0.61 N ATOM 566 CZ ARG A 19 2.378 4.739 5.473 1.00 1.00 C ATOM 567 NH1 ARG A 19 1.722 5.769 4.949 1.00 2.03 N ATOM 568 NH2 ARG A 19 3.367 4.961 6.329 1.00 1.09 N ATOM 0 H ARG A 19 -0.832 0.328 5.343 1.00 0.12 H new ATOM 0 HA ARG A 19 -0.907 1.881 7.843 1.00 0.13 H new ATOM 0 HB2 ARG A 19 -1.605 3.377 5.506 1.00 0.19 H new ATOM 0 HB3 ARG A 19 -0.124 3.455 6.440 1.00 0.19 H new ATOM 0 HG2 ARG A 19 0.483 1.263 5.047 1.00 0.28 H new ATOM 0 HG3 ARG A 19 -0.711 1.901 3.934 1.00 0.28 H new ATOM 0 HD2 ARG A 19 1.526 2.674 3.285 1.00 0.29 H new ATOM 0 HD3 ARG A 19 0.550 4.042 3.784 1.00 0.29 H new ATOM 0 HE ARG A 19 2.527 2.728 5.628 1.00 0.61 H new ATOM 0 HH11 ARG A 19 0.959 5.607 4.292 1.00 2.03 H new ATOM 0 HH12 ARG A 19 1.982 6.722 5.204 1.00 2.03 H new ATOM 0 HH21 ARG A 19 3.874 4.176 6.737 1.00 1.09 H new ATOM 0 HH22 ARG A 19 3.621 5.917 6.579 1.00 1.09 H new ATOM 582 N ARG A 20 -3.367 2.870 7.562 1.00 0.15 N ATOM 583 CA ARG A 20 -4.805 3.055 7.678 1.00 0.17 C ATOM 584 C ARG A 20 -5.334 4.013 6.622 1.00 0.19 C ATOM 585 O ARG A 20 -4.642 4.946 6.211 1.00 0.25 O ATOM 586 CB ARG A 20 -5.180 3.605 9.053 1.00 0.28 C ATOM 587 CG ARG A 20 -5.055 2.622 10.197 1.00 1.13 C ATOM 588 CD ARG A 20 -5.161 1.172 9.754 1.00 1.98 C ATOM 589 NE ARG A 20 -5.038 0.259 10.890 1.00 2.63 N ATOM 590 CZ ARG A 20 -4.007 -0.561 11.094 1.00 3.24 C ATOM 591 NH1 ARG A 20 -3.011 -0.626 10.216 1.00 3.59 N ATOM 592 NH2 ARG A 20 -3.975 -1.317 12.181 1.00 3.90 N ATOM 0 H ARG A 20 -2.809 3.618 7.973 1.00 0.15 H new ATOM 0 HA ARG A 20 -5.255 2.073 7.535 1.00 0.17 H new ATOM 0 HB2 ARG A 20 -4.549 4.468 9.266 1.00 0.28 H new ATOM 0 HB3 ARG A 20 -6.208 3.964 9.015 1.00 0.28 H new ATOM 0 HG2 ARG A 20 -4.098 2.774 10.695 1.00 1.13 H new ATOM 0 HG3 ARG A 20 -5.833 2.829 10.932 1.00 1.13 H new ATOM 0 HD2 ARG A 20 -6.117 1.010 9.257 1.00 1.98 H new ATOM 0 HD3 ARG A 20 -4.381 0.955 9.024 1.00 1.98 H new ATOM 0 HE ARG A 20 -5.794 0.249 11.574 1.00 2.63 H new ATOM 0 HH11 ARG A 20 -3.031 -0.045 9.378 1.00 3.59 H new ATOM 0 HH12 ARG A 20 -2.226 -1.256 10.381 1.00 3.59 H new ATOM 0 HH21 ARG A 20 -4.737 -1.270 12.857 1.00 3.90 H new ATOM 0 HH22 ARG A 20 -3.188 -1.946 12.342 1.00 3.90 H new ATOM 606 N ASN A 21 -6.571 3.780 6.195 1.00 0.18 N ATOM 607 CA ASN A 21 -7.261 4.736 5.325 1.00 0.18 C ATOM 608 C ASN A 21 -8.093 5.696 6.194 1.00 0.17 C ATOM 609 O ASN A 21 -8.014 5.592 7.421 1.00 0.17 O ATOM 610 CB ASN A 21 -8.141 4.052 4.242 1.00 0.19 C ATOM 611 CG ASN A 21 -9.501 3.539 4.733 1.00 0.17 C ATOM 612 OD1 ASN A 21 -9.992 3.914 5.796 1.00 0.18 O ATOM 613 ND2 ASN A 21 -10.148 2.685 3.952 1.00 0.20 N ATOM 0 H ASN A 21 -7.114 2.949 6.431 1.00 0.18 H new ATOM 0 HA ASN A 21 -6.503 5.295 4.775 1.00 0.18 H new ATOM 0 HB2 ASN A 21 -8.309 4.762 3.432 1.00 0.19 H new ATOM 0 HB3 ASN A 21 -7.585 3.214 3.821 1.00 0.19 H new ATOM 0 HD21 ASN A 21 -11.063 2.332 4.231 1.00 0.20 H new ATOM 0 HD22 ASN A 21 -9.730 2.381 3.072 1.00 0.20 H new ATOM 620 N ALA A 22 -8.944 6.553 5.596 1.00 0.19 N ATOM 621 CA ALA A 22 -9.636 7.621 6.339 1.00 0.24 C ATOM 622 C ALA A 22 -10.448 7.119 7.544 1.00 0.26 C ATOM 623 O ALA A 22 -10.678 7.870 8.492 1.00 0.36 O ATOM 624 CB ALA A 22 -10.554 8.390 5.407 1.00 0.29 C ATOM 0 H ALA A 22 -9.168 6.525 4.601 1.00 0.19 H new ATOM 0 HA ALA A 22 -8.851 8.265 6.735 1.00 0.24 H new ATOM 0 HB1 ALA A 22 -11.062 9.177 5.964 1.00 0.29 H new ATOM 0 HB2 ALA A 22 -9.967 8.835 4.603 1.00 0.29 H new ATOM 0 HB3 ALA A 22 -11.294 7.711 4.983 1.00 0.29 H new ATOM 630 N ASN A 23 -10.861 5.861 7.521 1.00 0.25 N ATOM 631 CA ASN A 23 -11.729 5.325 8.558 1.00 0.33 C ATOM 632 C ASN A 23 -10.887 4.528 9.535 1.00 0.24 C ATOM 633 O ASN A 23 -11.362 4.038 10.560 1.00 0.35 O ATOM 634 CB ASN A 23 -12.806 4.441 7.937 1.00 0.51 C ATOM 635 CG ASN A 23 -13.871 3.993 8.943 1.00 0.85 C ATOM 636 OD1 ASN A 23 -14.046 4.624 9.986 1.00 1.16 O ATOM 637 ND2 ASN A 23 -14.636 2.943 8.632 1.00 1.61 N ATOM 0 H ASN A 23 -10.609 5.191 6.794 1.00 0.25 H new ATOM 0 HA ASN A 23 -12.223 6.141 9.085 1.00 0.33 H new ATOM 0 HB2 ASN A 23 -13.288 4.984 7.124 1.00 0.51 H new ATOM 0 HB3 ASN A 23 -12.336 3.561 7.498 1.00 0.51 H new ATOM 0 HD21 ASN A 23 -15.382 2.650 9.263 1.00 1.61 H new ATOM 0 HD22 ASN A 23 -14.474 2.434 7.763 1.00 1.61 H new ATOM 644 N GLY A 24 -9.612 4.426 9.209 1.00 0.17 N ATOM 645 CA GLY A 24 -8.714 3.640 10.002 1.00 0.20 C ATOM 646 C GLY A 24 -8.675 2.214 9.521 1.00 0.18 C ATOM 647 O GLY A 24 -8.390 1.297 10.289 1.00 0.22 O ATOM 0 H GLY A 24 -9.185 4.880 8.401 1.00 0.17 H new ATOM 0 HA2 GLY A 24 -7.713 4.070 9.958 1.00 0.20 H new ATOM 0 HA3 GLY A 24 -9.027 3.667 11.046 1.00 0.20 H new ATOM 651 N ASP A 25 -8.962 2.026 8.240 1.00 0.15 N ATOM 652 CA ASP A 25 -9.010 0.705 7.670 1.00 0.16 C ATOM 653 C ASP A 25 -7.627 0.305 7.205 1.00 0.16 C ATOM 654 O ASP A 25 -6.777 1.152 6.962 1.00 0.26 O ATOM 655 CB ASP A 25 -9.948 0.663 6.472 1.00 0.20 C ATOM 656 CG ASP A 25 -11.350 1.165 6.769 1.00 0.63 C ATOM 657 OD1 ASP A 25 -11.963 1.794 5.884 1.00 1.27 O ATOM 658 OD2 ASP A 25 -11.832 0.967 7.908 1.00 0.71 O ATOM 0 H ASP A 25 -9.164 2.779 7.582 1.00 0.15 H new ATOM 0 HA ASP A 25 -9.373 0.019 8.436 1.00 0.16 H new ATOM 0 HB2 ASP A 25 -9.521 1.262 5.668 1.00 0.20 H new ATOM 0 HB3 ASP A 25 -10.010 -0.362 6.107 1.00 0.20 H new ATOM 663 N PRO A 26 -7.403 -0.988 7.060 1.00 0.11 N ATOM 664 CA PRO A 26 -6.119 -1.529 6.636 1.00 0.10 C ATOM 665 C PRO A 26 -5.895 -1.399 5.129 1.00 0.08 C ATOM 666 O PRO A 26 -6.753 -1.774 4.331 1.00 0.11 O ATOM 667 CB PRO A 26 -6.210 -3.002 7.054 1.00 0.14 C ATOM 668 CG PRO A 26 -7.671 -3.324 7.083 1.00 0.21 C ATOM 669 CD PRO A 26 -8.406 -2.023 7.306 1.00 0.21 C ATOM 0 HA PRO A 26 -5.279 -0.996 7.082 1.00 0.10 H new ATOM 0 HB2 PRO A 26 -5.682 -3.643 6.348 1.00 0.14 H new ATOM 0 HB3 PRO A 26 -5.754 -3.161 8.031 1.00 0.14 H new ATOM 0 HG2 PRO A 26 -7.982 -3.787 6.147 1.00 0.21 H new ATOM 0 HG3 PRO A 26 -7.894 -4.034 7.879 1.00 0.21 H new ATOM 0 HD2 PRO A 26 -9.253 -1.924 6.627 1.00 0.21 H new ATOM 0 HD3 PRO A 26 -8.801 -1.959 8.320 1.00 0.21 H new ATOM 677 N VAL A 27 -4.737 -0.881 4.737 1.00 0.07 N ATOM 678 CA VAL A 27 -4.409 -0.747 3.310 1.00 0.08 C ATOM 679 C VAL A 27 -2.979 -1.158 3.055 1.00 0.10 C ATOM 680 O VAL A 27 -2.111 -0.994 3.910 1.00 0.11 O ATOM 681 CB VAL A 27 -4.632 0.672 2.692 1.00 0.10 C ATOM 682 CG1 VAL A 27 -6.046 0.832 2.177 1.00 0.12 C ATOM 683 CG2 VAL A 27 -4.327 1.817 3.644 1.00 0.12 C ATOM 0 H VAL A 27 -4.013 -0.548 5.373 1.00 0.07 H new ATOM 0 HA VAL A 27 -5.118 -1.410 2.815 1.00 0.08 H new ATOM 0 HB VAL A 27 -3.919 0.730 1.870 1.00 0.10 H new ATOM 0 HG11 VAL A 27 -6.168 1.829 1.754 1.00 0.12 H new ATOM 0 HG12 VAL A 27 -6.240 0.085 1.407 1.00 0.12 H new ATOM 0 HG13 VAL A 27 -6.750 0.698 2.998 1.00 0.12 H new ATOM 0 HG21 VAL A 27 -4.506 2.767 3.140 1.00 0.12 H new ATOM 0 HG22 VAL A 27 -4.972 1.743 4.520 1.00 0.12 H new ATOM 0 HG23 VAL A 27 -3.284 1.763 3.956 1.00 0.12 H new ATOM 693 N CYS A 28 -2.743 -1.693 1.863 1.00 0.12 N ATOM 694 CA CYS A 28 -1.434 -2.167 1.496 1.00 0.15 C ATOM 695 C CYS A 28 -0.536 -0.936 1.279 1.00 0.13 C ATOM 696 O CYS A 28 -1.082 0.152 1.069 1.00 0.15 O ATOM 697 CB CYS A 28 -1.578 -3.034 0.227 1.00 0.19 C ATOM 698 SG CYS A 28 -1.742 -2.122 -1.333 1.00 0.22 S ATOM 0 H CYS A 28 -3.451 -1.805 1.138 1.00 0.12 H new ATOM 0 HA CYS A 28 -0.977 -2.786 2.268 1.00 0.15 H new ATOM 0 HB2 CYS A 28 -0.709 -3.688 0.155 1.00 0.19 H new ATOM 0 HB3 CYS A 28 -2.451 -3.676 0.345 1.00 0.19 H new ATOM 0 HG CYS A 28 -2.822 -2.505 -1.948 1.00 0.22 H new ATOM 703 N ASN A 29 0.807 -1.076 1.332 1.00 0.13 N ATOM 704 CA ASN A 29 1.706 0.083 1.282 1.00 0.17 C ATOM 705 C ASN A 29 1.281 1.072 0.209 1.00 0.15 C ATOM 706 O ASN A 29 1.133 2.248 0.494 1.00 0.16 O ATOM 707 CB ASN A 29 3.176 -0.352 1.094 1.00 0.27 C ATOM 708 CG ASN A 29 4.178 0.789 1.201 1.00 0.70 C ATOM 709 OD1 ASN A 29 3.906 1.932 0.580 1.00 1.52 O flip ATOM 710 ND2 ASN A 29 5.225 0.630 1.823 1.00 0.40 N flip ATOM 0 H ASN A 29 1.283 -1.975 1.409 1.00 0.13 H new ATOM 0 HA ASN A 29 1.634 0.592 2.243 1.00 0.17 H new ATOM 0 HB2 ASN A 29 3.419 -1.107 1.842 1.00 0.27 H new ATOM 0 HB3 ASN A 29 3.282 -0.825 0.118 1.00 0.27 H new ATOM 0 HD21 ASN A 29 5.410 -0.257 2.291 1.00 0.40 H new ATOM 0 HD22 ASN A 29 5.909 1.385 1.871 1.00 0.40 H new ATOM 717 N ALA A 30 1.064 0.591 -1.002 1.00 0.17 N ATOM 718 CA ALA A 30 0.675 1.448 -2.110 1.00 0.18 C ATOM 719 C ALA A 30 -0.530 2.330 -1.800 1.00 0.20 C ATOM 720 O ALA A 30 -0.530 3.496 -2.139 1.00 0.19 O ATOM 721 CB ALA A 30 0.374 0.640 -3.343 1.00 0.21 C ATOM 0 H ALA A 30 1.151 -0.396 -1.245 1.00 0.17 H new ATOM 0 HA ALA A 30 1.532 2.098 -2.283 1.00 0.18 H new ATOM 0 HB1 ALA A 30 0.086 1.308 -4.155 1.00 0.21 H new ATOM 0 HB2 ALA A 30 1.260 0.077 -3.634 1.00 0.21 H new ATOM 0 HB3 ALA A 30 -0.443 -0.051 -3.135 1.00 0.21 H new ATOM 727 N CYS A 31 -1.552 1.778 -1.162 1.00 0.26 N ATOM 728 CA CYS A 31 -2.793 2.527 -0.943 1.00 0.30 C ATOM 729 C CYS A 31 -2.678 3.488 0.221 1.00 0.32 C ATOM 730 O CYS A 31 -3.213 4.593 0.172 1.00 0.41 O ATOM 731 CB CYS A 31 -3.981 1.595 -0.793 1.00 0.34 C ATOM 732 SG CYS A 31 -4.190 0.561 -2.241 1.00 0.39 S ATOM 0 H CYS A 31 -1.554 0.828 -0.790 1.00 0.26 H new ATOM 0 HA CYS A 31 -2.966 3.134 -1.832 1.00 0.30 H new ATOM 0 HB2 CYS A 31 -3.843 0.967 0.087 1.00 0.34 H new ATOM 0 HB3 CYS A 31 -4.886 2.180 -0.629 1.00 0.34 H new ATOM 0 HG CYS A 31 -3.410 -0.475 -2.151 1.00 0.39 H new ATOM 737 N GLY A 32 -1.964 3.084 1.251 1.00 0.28 N ATOM 738 CA GLY A 32 -1.664 4.018 2.327 1.00 0.29 C ATOM 739 C GLY A 32 -0.626 5.037 1.898 1.00 0.30 C ATOM 740 O GLY A 32 -0.587 6.144 2.407 1.00 0.46 O ATOM 0 H GLY A 32 -1.588 2.143 1.370 1.00 0.28 H new ATOM 0 HA2 GLY A 32 -2.576 4.531 2.631 1.00 0.29 H new ATOM 0 HA3 GLY A 32 -1.301 3.470 3.197 1.00 0.29 H new ATOM 744 N LEU A 33 0.231 4.650 0.967 1.00 0.19 N ATOM 745 CA LEU A 33 1.209 5.573 0.398 1.00 0.16 C ATOM 746 C LEU A 33 0.479 6.537 -0.507 1.00 0.14 C ATOM 747 O LEU A 33 0.666 7.748 -0.426 1.00 0.15 O ATOM 748 CB LEU A 33 2.290 4.811 -0.383 1.00 0.16 C ATOM 749 CG LEU A 33 3.470 5.619 -0.907 1.00 0.19 C ATOM 750 CD1 LEU A 33 4.721 4.754 -0.989 1.00 0.48 C ATOM 751 CD2 LEU A 33 3.155 6.129 -2.284 1.00 0.54 C ATOM 0 H LEU A 33 0.272 3.704 0.587 1.00 0.19 H new ATOM 0 HA LEU A 33 1.710 6.119 1.198 1.00 0.16 H new ATOM 0 HB2 LEU A 33 2.680 4.023 0.261 1.00 0.16 H new ATOM 0 HB3 LEU A 33 1.812 4.322 -1.232 1.00 0.16 H new ATOM 0 HG LEU A 33 3.648 6.448 -0.222 1.00 0.19 H new ATOM 0 HD11 LEU A 33 5.552 5.351 -1.366 1.00 0.48 H new ATOM 0 HD12 LEU A 33 4.967 4.375 0.003 1.00 0.48 H new ATOM 0 HD13 LEU A 33 4.541 3.917 -1.663 1.00 0.48 H new ATOM 0 HD21 LEU A 33 3.999 6.707 -2.660 1.00 0.54 H new ATOM 0 HD22 LEU A 33 2.967 5.287 -2.950 1.00 0.54 H new ATOM 0 HD23 LEU A 33 2.270 6.764 -2.243 1.00 0.54 H new ATOM 763 N TYR A 34 -0.401 5.987 -1.335 1.00 0.14 N ATOM 764 CA TYR A 34 -1.064 6.757 -2.340 1.00 0.16 C ATOM 765 C TYR A 34 -2.038 7.738 -1.721 1.00 0.13 C ATOM 766 O TYR A 34 -2.053 8.920 -2.069 1.00 0.15 O ATOM 767 CB TYR A 34 -1.800 5.829 -3.311 1.00 0.24 C ATOM 768 CG TYR A 34 -2.489 6.513 -4.454 1.00 0.25 C ATOM 769 CD1 TYR A 34 -3.765 7.013 -4.296 1.00 0.26 C ATOM 770 CD2 TYR A 34 -1.856 6.687 -5.673 1.00 0.30 C ATOM 771 CE1 TYR A 34 -4.401 7.672 -5.321 1.00 0.32 C ATOM 772 CE2 TYR A 34 -2.483 7.343 -6.711 1.00 0.35 C ATOM 773 CZ TYR A 34 -3.767 7.716 -6.597 1.00 0.36 C ATOM 774 OH TYR A 34 -4.386 8.494 -7.561 1.00 0.44 O ATOM 0 H TYR A 34 -0.663 5.001 -1.317 1.00 0.14 H new ATOM 0 HA TYR A 34 -0.310 7.325 -2.886 1.00 0.16 H new ATOM 0 HB2 TYR A 34 -1.085 5.113 -3.716 1.00 0.24 H new ATOM 0 HB3 TYR A 34 -2.541 5.258 -2.751 1.00 0.24 H new ATOM 0 HD1 TYR A 34 -4.273 6.885 -3.351 1.00 0.26 H new ATOM 0 HD2 TYR A 34 -0.856 6.303 -5.813 1.00 0.30 H new ATOM 0 HE1 TYR A 34 -5.359 8.145 -5.163 1.00 0.32 H new ATOM 0 HE2 TYR A 34 -1.939 7.557 -7.619 1.00 0.35 H new ATOM 0 HH TYR A 34 -3.870 8.455 -8.393 1.00 0.44 H new ATOM 784 N TYR A 35 -2.866 7.233 -0.820 1.00 0.14 N ATOM 785 CA TYR A 35 -3.826 8.072 -0.115 1.00 0.17 C ATOM 786 C TYR A 35 -3.132 9.202 0.632 1.00 0.16 C ATOM 787 O TYR A 35 -3.725 10.248 0.873 1.00 0.20 O ATOM 788 CB TYR A 35 -4.657 7.244 0.864 1.00 0.24 C ATOM 789 CG TYR A 35 -5.716 8.044 1.561 1.00 0.30 C ATOM 790 CD1 TYR A 35 -6.931 8.267 0.964 1.00 0.35 C ATOM 791 CD2 TYR A 35 -5.489 8.585 2.808 1.00 0.50 C ATOM 792 CE1 TYR A 35 -7.904 9.007 1.573 1.00 0.42 C ATOM 793 CE2 TYR A 35 -6.451 9.330 3.439 1.00 0.57 C ATOM 794 CZ TYR A 35 -7.666 9.544 2.819 1.00 0.45 C ATOM 795 OH TYR A 35 -8.637 10.294 3.441 1.00 0.57 O ATOM 0 H TYR A 35 -2.894 6.247 -0.559 1.00 0.14 H new ATOM 0 HA TYR A 35 -4.487 8.507 -0.865 1.00 0.17 H new ATOM 0 HB2 TYR A 35 -5.127 6.421 0.326 1.00 0.24 H new ATOM 0 HB3 TYR A 35 -3.995 6.801 1.609 1.00 0.24 H new ATOM 0 HD1 TYR A 35 -7.123 7.847 -0.012 1.00 0.35 H new ATOM 0 HD2 TYR A 35 -4.539 8.420 3.295 1.00 0.50 H new ATOM 0 HE1 TYR A 35 -8.852 9.170 1.082 1.00 0.42 H new ATOM 0 HE2 TYR A 35 -6.260 9.748 4.416 1.00 0.57 H new ATOM 0 HH TYR A 35 -8.308 10.597 4.313 1.00 0.57 H new ATOM 805 N LYS A 36 -1.881 9.009 0.987 1.00 0.15 N ATOM 806 CA LYS A 36 -1.169 10.034 1.713 1.00 0.21 C ATOM 807 C LYS A 36 -0.784 11.156 0.789 1.00 0.22 C ATOM 808 O LYS A 36 -0.824 12.331 1.151 1.00 0.32 O ATOM 809 CB LYS A 36 0.068 9.462 2.363 1.00 0.28 C ATOM 810 CG LYS A 36 -0.168 9.075 3.808 1.00 0.38 C ATOM 811 CD LYS A 36 -1.466 8.305 4.018 1.00 0.50 C ATOM 812 CE LYS A 36 -1.821 8.196 5.493 1.00 0.84 C ATOM 813 NZ LYS A 36 -2.149 9.520 6.088 1.00 1.23 N ATOM 0 H LYS A 36 -1.343 8.165 0.788 1.00 0.15 H new ATOM 0 HA LYS A 36 -1.828 10.422 2.490 1.00 0.21 H new ATOM 0 HB2 LYS A 36 0.397 8.586 1.804 1.00 0.28 H new ATOM 0 HB3 LYS A 36 0.874 10.194 2.312 1.00 0.28 H new ATOM 0 HG2 LYS A 36 0.668 8.468 4.156 1.00 0.38 H new ATOM 0 HG3 LYS A 36 -0.184 9.976 4.421 1.00 0.38 H new ATOM 0 HD2 LYS A 36 -2.275 8.803 3.484 1.00 0.50 H new ATOM 0 HD3 LYS A 36 -1.370 7.306 3.592 1.00 0.50 H new ATOM 0 HE2 LYS A 36 -2.671 7.525 5.612 1.00 0.84 H new ATOM 0 HE3 LYS A 36 -0.986 7.752 6.035 1.00 0.84 H new ATOM 0 HZ1 LYS A 36 -2.683 9.382 6.970 1.00 1.23 H new ATOM 0 HZ2 LYS A 36 -1.270 10.036 6.293 1.00 1.23 H new ATOM 0 HZ3 LYS A 36 -2.724 10.069 5.417 1.00 1.23 H new ATOM 827 N LEU A 37 -0.418 10.779 -0.412 1.00 0.20 N ATOM 828 CA LEU A 37 -0.022 11.738 -1.406 1.00 0.24 C ATOM 829 C LEU A 37 -1.249 12.458 -1.950 1.00 0.25 C ATOM 830 O LEU A 37 -1.246 13.673 -2.139 1.00 0.31 O ATOM 831 CB LEU A 37 0.693 11.045 -2.574 1.00 0.29 C ATOM 832 CG LEU A 37 1.572 9.862 -2.197 1.00 0.49 C ATOM 833 CD1 LEU A 37 1.910 9.047 -3.426 1.00 1.19 C ATOM 834 CD2 LEU A 37 2.850 10.306 -1.516 1.00 0.67 C ATOM 0 H LEU A 37 -0.387 9.808 -0.723 1.00 0.20 H new ATOM 0 HA LEU A 37 0.656 12.450 -0.936 1.00 0.24 H new ATOM 0 HB2 LEU A 37 -0.059 10.704 -3.286 1.00 0.29 H new ATOM 0 HB3 LEU A 37 1.308 11.783 -3.089 1.00 0.29 H new ATOM 0 HG LEU A 37 1.008 9.249 -1.494 1.00 0.49 H new ATOM 0 HD11 LEU A 37 2.539 8.204 -3.142 1.00 1.19 H new ATOM 0 HD12 LEU A 37 0.991 8.677 -3.881 1.00 1.19 H new ATOM 0 HD13 LEU A 37 2.443 9.672 -4.142 1.00 1.19 H new ATOM 0 HD21 LEU A 37 3.450 9.432 -1.263 1.00 0.67 H new ATOM 0 HD22 LEU A 37 3.415 10.952 -2.188 1.00 0.67 H new ATOM 0 HD23 LEU A 37 2.606 10.854 -0.606 1.00 0.67 H new ATOM 846 N HIS A 38 -2.306 11.684 -2.186 1.00 0.23 N ATOM 847 CA HIS A 38 -3.403 12.130 -3.036 1.00 0.28 C ATOM 848 C HIS A 38 -4.763 12.161 -2.334 1.00 0.30 C ATOM 849 O HIS A 38 -5.753 12.570 -2.934 1.00 0.37 O ATOM 850 CB HIS A 38 -3.465 11.223 -4.267 1.00 0.29 C ATOM 851 CG HIS A 38 -2.263 11.368 -5.158 1.00 0.35 C ATOM 852 ND1 HIS A 38 -1.890 10.430 -6.096 1.00 1.00 N ATOM 853 CD2 HIS A 38 -1.324 12.343 -5.217 1.00 1.02 C ATOM 854 CE1 HIS A 38 -0.772 10.820 -6.685 1.00 0.77 C ATOM 855 NE2 HIS A 38 -0.414 11.976 -6.172 1.00 0.69 N ATOM 0 H HIS A 38 -2.424 10.747 -1.801 1.00 0.23 H new ATOM 0 HA HIS A 38 -3.196 13.163 -3.315 1.00 0.28 H new ATOM 0 HB2 HIS A 38 -3.549 10.185 -3.944 1.00 0.29 H new ATOM 0 HB3 HIS A 38 -4.365 11.453 -4.838 1.00 0.29 H new ATOM 0 HD1 HIS A 38 -2.397 9.570 -6.304 1.00 1.00 H new ATOM 0 HD2 HIS A 38 -1.298 13.243 -4.621 1.00 1.02 H new ATOM 0 HE1 HIS A 38 -0.243 10.280 -7.457 1.00 0.77 H new ATOM 864 N ASN A 39 -4.808 11.723 -1.075 1.00 0.26 N ATOM 865 CA ASN A 39 -6.055 11.727 -0.274 1.00 0.30 C ATOM 866 C ASN A 39 -7.153 10.889 -0.898 1.00 0.32 C ATOM 867 O ASN A 39 -8.337 11.144 -0.681 1.00 0.40 O ATOM 868 CB ASN A 39 -6.590 13.134 -0.104 1.00 0.39 C ATOM 869 CG ASN A 39 -5.944 13.945 1.023 1.00 1.01 C ATOM 870 OD1 ASN A 39 -5.562 13.314 2.139 1.00 1.57 O flip ATOM 871 ND2 ASN A 39 -5.802 15.163 0.899 1.00 1.87 N flip ATOM 0 H ASN A 39 -3.996 11.357 -0.577 1.00 0.26 H new ATOM 0 HA ASN A 39 -5.784 11.298 0.691 1.00 0.30 H new ATOM 0 HB2 ASN A 39 -6.454 13.673 -1.042 1.00 0.39 H new ATOM 0 HB3 ASN A 39 -7.663 13.078 0.079 1.00 0.39 H new ATOM 0 HD21 ASN A 39 -6.099 15.626 0.040 1.00 1.87 H new ATOM 0 HD22 ASN A 39 -5.387 15.708 1.655 1.00 1.87 H new ATOM 878 N VAL A 40 -6.769 9.892 -1.654 1.00 0.30 N ATOM 879 CA VAL A 40 -7.726 8.925 -2.176 1.00 0.38 C ATOM 880 C VAL A 40 -7.087 7.564 -2.251 1.00 0.37 C ATOM 881 O VAL A 40 -5.863 7.451 -2.235 1.00 0.30 O ATOM 882 CB VAL A 40 -8.314 9.282 -3.561 1.00 0.45 C ATOM 883 CG1 VAL A 40 -9.612 10.040 -3.412 1.00 0.59 C ATOM 884 CG2 VAL A 40 -7.354 10.094 -4.404 1.00 0.42 C ATOM 0 H VAL A 40 -5.801 9.721 -1.927 1.00 0.30 H new ATOM 0 HA VAL A 40 -8.562 8.936 -1.476 1.00 0.38 H new ATOM 0 HB VAL A 40 -8.496 8.337 -4.073 1.00 0.45 H new ATOM 0 HG11 VAL A 40 -10.008 10.281 -4.399 1.00 0.59 H new ATOM 0 HG12 VAL A 40 -10.332 9.425 -2.872 1.00 0.59 H new ATOM 0 HG13 VAL A 40 -9.434 10.961 -2.858 1.00 0.59 H new ATOM 0 HG21 VAL A 40 -7.815 10.318 -5.366 1.00 0.42 H new ATOM 0 HG22 VAL A 40 -7.116 11.025 -3.890 1.00 0.42 H new ATOM 0 HG23 VAL A 40 -6.439 9.524 -4.564 1.00 0.42 H new ATOM 894 N ASN A 41 -7.912 6.537 -2.324 1.00 0.50 N ATOM 895 CA ASN A 41 -7.408 5.180 -2.393 1.00 0.55 C ATOM 896 C ASN A 41 -6.754 4.957 -3.742 1.00 0.44 C ATOM 897 O ASN A 41 -7.020 5.701 -4.689 1.00 0.43 O ATOM 898 CB ASN A 41 -8.513 4.147 -2.170 1.00 0.78 C ATOM 899 CG ASN A 41 -8.747 3.845 -0.706 1.00 1.16 C ATOM 900 OD1 ASN A 41 -8.131 2.945 -0.134 1.00 1.73 O ATOM 901 ND2 ASN A 41 -9.638 4.598 -0.092 1.00 1.16 N ATOM 0 H ASN A 41 -8.929 6.616 -2.337 1.00 0.50 H new ATOM 0 HA ASN A 41 -6.676 5.050 -1.595 1.00 0.55 H new ATOM 0 HB2 ASN A 41 -9.440 4.511 -2.614 1.00 0.78 H new ATOM 0 HB3 ASN A 41 -8.252 3.225 -2.689 1.00 0.78 H new ATOM 0 HD21 ASN A 41 -9.840 4.446 0.896 1.00 1.16 H new ATOM 0 HD22 ASN A 41 -10.125 5.333 -0.605 1.00 1.16 H new ATOM 908 N ARG A 42 -5.913 3.941 -3.839 1.00 0.46 N ATOM 909 CA ARG A 42 -5.133 3.737 -5.046 1.00 0.39 C ATOM 910 C ARG A 42 -5.896 2.885 -6.046 1.00 0.45 C ATOM 911 O ARG A 42 -6.095 1.694 -5.808 1.00 0.51 O ATOM 912 CB ARG A 42 -3.781 3.084 -4.741 1.00 0.48 C ATOM 913 CG ARG A 42 -2.891 2.995 -5.972 1.00 1.13 C ATOM 914 CD ARG A 42 -1.472 2.580 -5.632 1.00 1.57 C ATOM 915 NE ARG A 42 -0.687 2.316 -6.837 1.00 2.08 N ATOM 916 CZ ARG A 42 0.648 2.326 -6.888 1.00 2.71 C ATOM 917 NH1 ARG A 42 1.362 2.707 -5.838 1.00 3.32 N ATOM 918 NH2 ARG A 42 1.268 1.990 -8.010 1.00 3.14 N ATOM 0 H ARG A 42 -5.754 3.252 -3.104 1.00 0.46 H new ATOM 0 HA ARG A 42 -4.950 4.721 -5.479 1.00 0.39 H new ATOM 0 HB2 ARG A 42 -3.270 3.656 -3.967 1.00 0.48 H new ATOM 0 HB3 ARG A 42 -3.945 2.083 -4.341 1.00 0.48 H new ATOM 0 HG2 ARG A 42 -3.318 2.279 -6.674 1.00 1.13 H new ATOM 0 HG3 ARG A 42 -2.873 3.962 -6.475 1.00 1.13 H new ATOM 0 HD2 ARG A 42 -0.992 3.366 -5.049 1.00 1.57 H new ATOM 0 HD3 ARG A 42 -1.493 1.687 -5.007 1.00 1.57 H new ATOM 0 HE ARG A 42 -1.194 2.110 -7.698 1.00 2.08 H new ATOM 0 HH11 ARG A 42 0.893 2.996 -4.980 1.00 3.32 H new ATOM 0 HH12 ARG A 42 2.381 2.711 -5.888 1.00 3.32 H new ATOM 0 HH21 ARG A 42 0.726 1.724 -8.832 1.00 3.14 H new ATOM 0 HH22 ARG A 42 2.287 1.997 -8.051 1.00 3.14 H new