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 35 TYR OH : rot -104:sc= 0.447 USER MOD Set 1.2: A 39 ASN :FLIP amide:sc= 0.645 F(o=-0.35,f=1.1) USER MOD Set 2.1: A 34 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 38 HIS : no HE2:sc= 1.17 K(o=1.2,f=-6.4!) USER MOD Set 3.1: A 12 THR OG1 : rot 180:sc= 0.00327 USER MOD Set 3.2: A 14 THR OG1 : rot 180:sc= 0.0097 USER MOD Set 4.1: A 7 CYS SG : rot 151:sc= 0.56 USER MOD Set 4.2: A 9 ASN :FLIP amide:sc= -0.132 F(o=-1.3,f=-0.45) USER MOD Set 4.3: A 10 CYS SG : rot -16:sc= 1.35 USER MOD Set 4.4: A 28 CYS SG : rot -125:sc= 0.775 USER MOD Set 4.5: A 31 CYS SG : rot 91:sc= -3! USER MOD Single : A 5 THR OG1 : rot 25:sc= 0.427 USER MOD Single : A 6 CYS SG : rot 180:sc= 0.024 USER MOD Single : A 11 GLN :FLIP amide:sc= 0 F(o=-0.66,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -70:sc= -0.785 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0488! C(o=-0.049!,f=-12!) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.084) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.364 F(o=-2,f=-0.36) USER MOD Single : A 36 LYS NZ :NH3+ -115:sc= 1.06 (180deg=0.385) USER MOD Single : A 41 ASN : amide:sc= -0.606 X(o=-0.61,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 359 N THR A 5 -3.070 -9.110 7.138 1.00 0.26 N ATOM 360 CA THR A 5 -4.414 -8.571 6.936 1.00 0.18 C ATOM 361 C THR A 5 -4.719 -8.469 5.436 1.00 0.14 C ATOM 362 O THR A 5 -3.975 -9.011 4.630 1.00 0.15 O ATOM 363 CB THR A 5 -4.537 -7.198 7.640 1.00 0.25 C ATOM 364 OG1 THR A 5 -3.894 -7.276 8.918 1.00 0.38 O ATOM 365 CG2 THR A 5 -5.992 -6.793 7.871 1.00 0.34 C ATOM 0 HA THR A 5 -5.150 -9.243 7.378 1.00 0.18 H new ATOM 0 HB THR A 5 -4.071 -6.455 6.993 1.00 0.25 H new ATOM 0 HG1 THR A 5 -3.213 -7.980 8.899 1.00 0.38 H new ATOM 0 HG21 THR A 5 -6.025 -5.823 8.367 1.00 0.34 H new ATOM 0 HG22 THR A 5 -6.508 -6.728 6.913 1.00 0.34 H new ATOM 0 HG23 THR A 5 -6.482 -7.538 8.498 1.00 0.34 H new ATOM 373 N CYS A 6 -5.828 -7.831 5.075 1.00 0.15 N ATOM 374 CA CYS A 6 -6.192 -7.614 3.670 1.00 0.14 C ATOM 375 C CYS A 6 -6.357 -6.132 3.355 1.00 0.13 C ATOM 376 O CYS A 6 -6.716 -5.342 4.230 1.00 0.15 O ATOM 377 CB CYS A 6 -7.487 -8.351 3.361 1.00 0.17 C ATOM 378 SG CYS A 6 -8.751 -8.192 4.643 1.00 0.86 S ATOM 0 H CYS A 6 -6.500 -7.450 5.741 1.00 0.15 H new ATOM 0 HA CYS A 6 -5.384 -8.000 3.048 1.00 0.14 H new ATOM 0 HB2 CYS A 6 -7.890 -7.976 2.420 1.00 0.17 H new ATOM 0 HB3 CYS A 6 -7.265 -9.408 3.214 1.00 0.17 H new ATOM 0 HG CYS A 6 -9.814 -8.850 4.288 1.00 0.86 H new ATOM 384 N CYS A 7 -6.091 -5.750 2.102 1.00 0.12 N ATOM 385 CA CYS A 7 -6.136 -4.337 1.738 1.00 0.11 C ATOM 386 C CYS A 7 -7.579 -3.860 1.502 1.00 0.10 C ATOM 387 O CYS A 7 -8.314 -4.470 0.726 1.00 0.10 O ATOM 388 CB CYS A 7 -5.276 -4.024 0.492 1.00 0.14 C ATOM 389 SG CYS A 7 -5.290 -2.255 0.086 1.00 0.21 S ATOM 0 H CYS A 7 -5.848 -6.385 1.341 1.00 0.12 H new ATOM 0 HA CYS A 7 -5.717 -3.794 2.585 1.00 0.11 H new ATOM 0 HB2 CYS A 7 -4.250 -4.348 0.668 1.00 0.14 H new ATOM 0 HB3 CYS A 7 -5.649 -4.595 -0.359 1.00 0.14 H new ATOM 0 HG CYS A 7 -4.175 -1.936 -0.501 1.00 0.21 H new ATOM 394 N ALA A 8 -7.959 -2.753 2.163 1.00 0.13 N ATOM 395 CA ALA A 8 -9.254 -2.066 1.964 1.00 0.17 C ATOM 396 C ALA A 8 -9.420 -1.500 0.549 1.00 0.21 C ATOM 397 O ALA A 8 -10.183 -0.561 0.325 1.00 0.31 O ATOM 398 CB ALA A 8 -9.408 -0.935 2.975 1.00 0.18 C ATOM 0 H ALA A 8 -7.369 -2.301 2.862 1.00 0.13 H new ATOM 0 HA ALA A 8 -10.029 -2.818 2.110 1.00 0.17 H new ATOM 0 HB1 ALA A 8 -10.365 -0.436 2.820 1.00 0.18 H new ATOM 0 HB2 ALA A 8 -9.371 -1.343 3.985 1.00 0.18 H new ATOM 0 HB3 ALA A 8 -8.599 -0.217 2.844 1.00 0.18 H new ATOM 404 N ASN A 9 -8.708 -2.082 -0.392 1.00 0.18 N ATOM 405 CA ASN A 9 -8.687 -1.608 -1.767 1.00 0.23 C ATOM 406 C ASN A 9 -8.291 -2.729 -2.725 1.00 0.24 C ATOM 407 O ASN A 9 -8.911 -2.900 -3.771 1.00 0.32 O ATOM 408 CB ASN A 9 -7.722 -0.423 -1.901 1.00 0.26 C ATOM 409 CG ASN A 9 -7.570 0.054 -3.341 1.00 0.38 C ATOM 410 OD1 ASN A 9 -6.566 -0.467 -4.039 1.00 0.53 O flip ATOM 411 ND2 ASN A 9 -8.331 0.895 -3.809 1.00 0.57 N flip ATOM 0 H ASN A 9 -8.123 -2.902 -0.228 1.00 0.18 H new ATOM 0 HA ASN A 9 -9.691 -1.277 -2.032 1.00 0.23 H new ATOM 0 HB2 ASN A 9 -8.079 0.402 -1.285 1.00 0.26 H new ATOM 0 HB3 ASN A 9 -6.745 -0.710 -1.513 1.00 0.26 H new ATOM 0 HD21 ASN A 9 -9.090 1.270 -3.239 1.00 0.57 H new ATOM 0 HD22 ASN A 9 -8.205 1.219 -4.768 1.00 0.57 H new ATOM 418 N CYS A 10 -7.267 -3.504 -2.365 1.00 0.21 N ATOM 419 CA CYS A 10 -6.766 -4.535 -3.267 1.00 0.28 C ATOM 420 C CYS A 10 -7.074 -5.944 -2.753 1.00 0.22 C ATOM 421 O CYS A 10 -6.855 -6.923 -3.458 1.00 0.31 O ATOM 422 CB CYS A 10 -5.252 -4.375 -3.475 1.00 0.52 C ATOM 423 SG CYS A 10 -4.714 -2.669 -3.682 1.00 0.76 S ATOM 0 H CYS A 10 -6.778 -3.438 -1.472 1.00 0.21 H new ATOM 0 HA CYS A 10 -7.279 -4.408 -4.220 1.00 0.28 H new ATOM 0 HB2 CYS A 10 -4.731 -4.808 -2.621 1.00 0.52 H new ATOM 0 HB3 CYS A 10 -4.954 -4.948 -4.353 1.00 0.52 H new ATOM 0 HG CYS A 10 -5.742 -1.919 -3.949 1.00 0.76 H new ATOM 428 N GLN A 11 -7.608 -6.024 -1.529 1.00 0.18 N ATOM 429 CA GLN A 11 -7.801 -7.281 -0.797 1.00 0.21 C ATOM 430 C GLN A 11 -6.618 -8.257 -0.894 1.00 0.26 C ATOM 431 O GLN A 11 -6.765 -9.444 -0.600 1.00 0.34 O ATOM 432 CB GLN A 11 -9.101 -7.944 -1.234 1.00 0.24 C ATOM 433 CG GLN A 11 -10.327 -7.305 -0.604 1.00 0.74 C ATOM 434 CD GLN A 11 -11.611 -8.052 -0.906 1.00 1.26 C ATOM 435 OE1 GLN A 11 -11.678 -8.687 -2.063 1.00 1.77 O flip ATOM 436 NE2 GLN A 11 -12.543 -8.054 -0.100 1.00 1.90 N flip ATOM 0 H GLN A 11 -7.923 -5.204 -1.011 1.00 0.18 H new ATOM 0 HA GLN A 11 -7.861 -7.015 0.258 1.00 0.21 H new ATOM 0 HB2 GLN A 11 -9.185 -7.889 -2.319 1.00 0.24 H new ATOM 0 HB3 GLN A 11 -9.071 -9.001 -0.970 1.00 0.24 H new ATOM 0 HG2 GLN A 11 -10.188 -7.255 0.476 1.00 0.74 H new ATOM 0 HG3 GLN A 11 -10.418 -6.279 -0.961 1.00 0.74 H new ATOM 0 HE21 GLN A 11 -12.454 -7.552 0.784 1.00 1.90 H new ATOM 0 HE22 GLN A 11 -13.403 -8.558 -0.316 1.00 1.90 H new ATOM 445 N THR A 12 -5.454 -7.757 -1.288 1.00 0.25 N ATOM 446 CA THR A 12 -4.236 -8.528 -1.229 1.00 0.26 C ATOM 447 C THR A 12 -3.866 -8.738 0.223 1.00 0.21 C ATOM 448 O THR A 12 -4.258 -7.957 1.094 1.00 0.19 O ATOM 449 CB THR A 12 -3.054 -7.836 -1.965 1.00 0.28 C ATOM 450 OG1 THR A 12 -1.999 -8.780 -2.192 1.00 0.33 O ATOM 451 CG2 THR A 12 -2.497 -6.663 -1.151 1.00 0.24 C ATOM 0 H THR A 12 -5.336 -6.812 -1.654 1.00 0.25 H new ATOM 0 HA THR A 12 -4.417 -9.478 -1.732 1.00 0.26 H new ATOM 0 HB THR A 12 -3.434 -7.457 -2.914 1.00 0.28 H new ATOM 0 HG1 THR A 12 -1.259 -8.338 -2.657 1.00 0.33 H new ATOM 0 HG21 THR A 12 -1.672 -6.202 -1.695 1.00 0.24 H new ATOM 0 HG22 THR A 12 -3.283 -5.925 -0.991 1.00 0.24 H new ATOM 0 HG23 THR A 12 -2.139 -7.026 -0.188 1.00 0.24 H new ATOM 459 N THR A 13 -3.141 -9.794 0.473 1.00 0.22 N ATOM 460 CA THR A 13 -2.672 -10.092 1.806 1.00 0.23 C ATOM 461 C THR A 13 -1.169 -10.261 1.790 1.00 0.26 C ATOM 462 O THR A 13 -0.543 -10.622 2.789 1.00 0.42 O ATOM 463 CB THR A 13 -3.373 -11.338 2.369 1.00 0.28 C ATOM 464 OG1 THR A 13 -3.342 -12.401 1.403 1.00 0.33 O ATOM 465 CG2 THR A 13 -4.816 -11.005 2.717 1.00 0.28 C ATOM 0 H THR A 13 -2.858 -10.471 -0.235 1.00 0.22 H new ATOM 0 HA THR A 13 -2.919 -9.260 2.465 1.00 0.23 H new ATOM 0 HB THR A 13 -2.850 -11.660 3.269 1.00 0.28 H new ATOM 0 HG1 THR A 13 -3.790 -13.191 1.772 1.00 0.33 H new ATOM 0 HG21 THR A 13 -5.308 -11.892 3.116 1.00 0.28 H new ATOM 0 HG22 THR A 13 -4.836 -10.212 3.464 1.00 0.28 H new ATOM 0 HG23 THR A 13 -5.339 -10.672 1.820 1.00 0.28 H new ATOM 473 N THR A 14 -0.602 -9.981 0.630 1.00 0.22 N ATOM 474 CA THR A 14 0.820 -9.978 0.450 1.00 0.26 C ATOM 475 C THR A 14 1.344 -8.556 0.535 1.00 0.23 C ATOM 476 O THR A 14 1.652 -7.931 -0.482 1.00 0.36 O ATOM 477 CB THR A 14 1.180 -10.573 -0.916 1.00 0.38 C ATOM 478 OG1 THR A 14 0.019 -11.184 -1.498 1.00 1.26 O ATOM 479 CG2 THR A 14 2.265 -11.610 -0.775 1.00 1.04 C ATOM 0 H THR A 14 -1.128 -9.749 -0.213 1.00 0.22 H new ATOM 0 HA THR A 14 1.276 -10.582 1.235 1.00 0.26 H new ATOM 0 HB THR A 14 1.539 -9.769 -1.558 1.00 0.38 H new ATOM 0 HG1 THR A 14 0.252 -11.562 -2.372 1.00 1.26 H new ATOM 0 HG21 THR A 14 2.506 -12.020 -1.756 1.00 1.04 H new ATOM 0 HG22 THR A 14 3.155 -11.150 -0.346 1.00 1.04 H new ATOM 0 HG23 THR A 14 1.920 -12.411 -0.122 1.00 1.04 H new ATOM 487 N THR A 15 1.425 -8.036 1.744 1.00 0.17 N ATOM 488 CA THR A 15 1.892 -6.674 1.941 1.00 0.17 C ATOM 489 C THR A 15 2.600 -6.539 3.289 1.00 0.20 C ATOM 490 O THR A 15 2.106 -7.011 4.314 1.00 0.26 O ATOM 491 CB THR A 15 0.758 -5.620 1.829 1.00 0.20 C ATOM 492 OG1 THR A 15 0.031 -5.807 0.610 1.00 0.40 O ATOM 493 CG2 THR A 15 1.358 -4.228 1.844 1.00 0.29 C ATOM 0 H THR A 15 1.176 -8.530 2.601 1.00 0.17 H new ATOM 0 HA THR A 15 2.596 -6.471 1.134 1.00 0.17 H new ATOM 0 HB THR A 15 0.079 -5.739 2.673 1.00 0.20 H new ATOM 0 HG1 THR A 15 0.595 -5.551 -0.150 1.00 0.40 H new ATOM 0 HG21 THR A 15 0.562 -3.488 1.765 1.00 0.29 H new ATOM 0 HG22 THR A 15 1.903 -4.077 2.776 1.00 0.29 H new ATOM 0 HG23 THR A 15 2.041 -4.117 1.002 1.00 0.29 H new ATOM 501 N THR A 16 3.767 -5.908 3.281 1.00 0.25 N ATOM 502 CA THR A 16 4.581 -5.803 4.482 1.00 0.31 C ATOM 503 C THR A 16 4.291 -4.503 5.241 1.00 0.25 C ATOM 504 O THR A 16 4.718 -4.329 6.383 1.00 0.30 O ATOM 505 CB THR A 16 6.082 -5.876 4.122 1.00 0.43 C ATOM 506 OG1 THR A 16 6.287 -6.907 3.145 1.00 0.51 O ATOM 507 CG2 THR A 16 6.930 -6.178 5.352 1.00 0.54 C ATOM 0 H THR A 16 4.170 -5.462 2.457 1.00 0.25 H new ATOM 0 HA THR A 16 4.325 -6.641 5.130 1.00 0.31 H new ATOM 0 HB THR A 16 6.385 -4.908 3.722 1.00 0.43 H new ATOM 0 HG1 THR A 16 7.238 -6.954 2.914 1.00 0.51 H new ATOM 0 HG21 THR A 16 7.981 -6.223 5.067 1.00 0.54 H new ATOM 0 HG22 THR A 16 6.788 -5.392 6.093 1.00 0.54 H new ATOM 0 HG23 THR A 16 6.628 -7.135 5.776 1.00 0.54 H new ATOM 515 N LEU A 17 3.547 -3.600 4.616 1.00 0.21 N ATOM 516 CA LEU A 17 3.299 -2.285 5.218 1.00 0.21 C ATOM 517 C LEU A 17 1.810 -1.939 5.210 1.00 0.18 C ATOM 518 O LEU A 17 1.306 -1.334 4.263 1.00 0.29 O ATOM 519 CB LEU A 17 4.104 -1.226 4.458 1.00 0.35 C ATOM 520 CG LEU A 17 4.096 0.183 5.058 1.00 0.45 C ATOM 521 CD1 LEU A 17 4.392 0.131 6.546 1.00 0.79 C ATOM 522 CD2 LEU A 17 5.119 1.060 4.359 1.00 0.76 C ATOM 0 H LEU A 17 3.108 -3.744 3.707 1.00 0.21 H new ATOM 0 HA LEU A 17 3.619 -2.309 6.260 1.00 0.21 H new ATOM 0 HB2 LEU A 17 5.138 -1.564 4.390 1.00 0.35 H new ATOM 0 HB3 LEU A 17 3.720 -1.168 3.440 1.00 0.35 H new ATOM 0 HG LEU A 17 3.104 0.610 4.913 1.00 0.45 H new ATOM 0 HD11 LEU A 17 4.382 1.142 6.954 1.00 0.79 H new ATOM 0 HD12 LEU A 17 3.634 -0.470 7.047 1.00 0.79 H new ATOM 0 HD13 LEU A 17 5.373 -0.315 6.706 1.00 0.79 H new ATOM 0 HD21 LEU A 17 5.102 2.058 4.796 1.00 0.76 H new ATOM 0 HD22 LEU A 17 6.112 0.628 4.480 1.00 0.76 H new ATOM 0 HD23 LEU A 17 4.879 1.124 3.298 1.00 0.76 H new ATOM 534 N TRP A 18 1.114 -2.336 6.270 1.00 0.13 N ATOM 535 CA TRP A 18 -0.302 -2.052 6.405 1.00 0.11 C ATOM 536 C TRP A 18 -0.543 -0.705 7.090 1.00 0.12 C ATOM 537 O TRP A 18 -0.513 -0.599 8.318 1.00 0.18 O ATOM 538 CB TRP A 18 -1.004 -3.155 7.196 1.00 0.11 C ATOM 539 CG TRP A 18 -0.893 -4.506 6.572 1.00 0.10 C ATOM 540 CD1 TRP A 18 -0.007 -5.483 6.899 1.00 0.12 C ATOM 541 CD2 TRP A 18 -1.708 -5.040 5.514 1.00 0.08 C ATOM 542 NE1 TRP A 18 -0.216 -6.576 6.126 1.00 0.12 N ATOM 543 CE2 TRP A 18 -1.246 -6.338 5.268 1.00 0.09 C ATOM 544 CE3 TRP A 18 -2.778 -4.554 4.753 1.00 0.09 C ATOM 545 CZ2 TRP A 18 -1.804 -7.160 4.306 1.00 0.09 C ATOM 546 CZ3 TRP A 18 -3.344 -5.374 3.795 1.00 0.09 C ATOM 547 CH2 TRP A 18 -2.866 -6.659 3.577 1.00 0.08 C ATOM 0 H TRP A 18 1.514 -2.858 7.050 1.00 0.13 H new ATOM 0 HA TRP A 18 -0.717 -2.009 5.398 1.00 0.11 H new ATOM 0 HB2 TRP A 18 -0.583 -3.193 8.201 1.00 0.11 H new ATOM 0 HB3 TRP A 18 -2.058 -2.899 7.302 1.00 0.11 H new ATOM 0 HD1 TRP A 18 0.752 -5.400 7.663 1.00 0.12 H new ATOM 0 HE1 TRP A 18 0.317 -7.444 6.179 1.00 0.12 H new ATOM 0 HE3 TRP A 18 -3.155 -3.555 4.912 1.00 0.09 H new ATOM 0 HZ2 TRP A 18 -1.424 -8.156 4.131 1.00 0.09 H new ATOM 0 HZ3 TRP A 18 -4.172 -5.009 3.206 1.00 0.09 H new ATOM 0 HH2 TRP A 18 -3.332 -7.278 2.825 1.00 0.08 H new ATOM 558 N ARG A 19 -0.786 0.310 6.281 1.00 0.12 N ATOM 559 CA ARG A 19 -1.152 1.657 6.773 1.00 0.13 C ATOM 560 C ARG A 19 -2.675 1.771 6.912 1.00 0.13 C ATOM 561 O ARG A 19 -3.400 0.848 6.546 1.00 0.15 O ATOM 562 CB ARG A 19 -0.605 2.713 5.798 1.00 0.19 C ATOM 563 CG ARG A 19 0.262 2.095 4.714 1.00 0.28 C ATOM 564 CD ARG A 19 1.355 3.034 4.228 1.00 0.29 C ATOM 565 NE ARG A 19 2.409 3.176 5.236 1.00 0.61 N ATOM 566 CZ ARG A 19 2.464 4.150 6.142 1.00 1.00 C ATOM 567 NH1 ARG A 19 1.589 5.148 6.108 1.00 2.03 N ATOM 568 NH2 ARG A 19 3.418 4.133 7.060 1.00 1.09 N ATOM 0 H ARG A 19 -0.740 0.241 5.264 1.00 0.12 H new ATOM 0 HA ARG A 19 -0.714 1.825 7.757 1.00 0.13 H new ATOM 0 HB2 ARG A 19 -1.437 3.245 5.337 1.00 0.19 H new ATOM 0 HB3 ARG A 19 -0.023 3.450 6.351 1.00 0.19 H new ATOM 0 HG2 ARG A 19 0.717 1.181 5.096 1.00 0.28 H new ATOM 0 HG3 ARG A 19 -0.367 1.809 3.871 1.00 0.28 H new ATOM 0 HD2 ARG A 19 1.782 2.652 3.301 1.00 0.29 H new ATOM 0 HD3 ARG A 19 0.927 4.011 4.003 1.00 0.29 H new ATOM 0 HE ARG A 19 3.154 2.479 5.244 1.00 0.61 H new ATOM 0 HH11 ARG A 19 0.870 5.171 5.385 1.00 2.03 H new ATOM 0 HH12 ARG A 19 1.636 5.891 6.805 1.00 2.03 H new ATOM 0 HH21 ARG A 19 4.103 3.378 7.069 1.00 1.09 H new ATOM 0 HH22 ARG A 19 3.468 4.875 7.758 1.00 1.09 H new ATOM 582 N ARG A 20 -3.155 2.875 7.485 1.00 0.15 N ATOM 583 CA ARG A 20 -4.594 3.076 7.673 1.00 0.17 C ATOM 584 C ARG A 20 -5.164 4.035 6.623 1.00 0.19 C ATOM 585 O ARG A 20 -4.461 4.919 6.112 1.00 0.25 O ATOM 586 CB ARG A 20 -4.893 3.590 9.101 1.00 0.28 C ATOM 587 CG ARG A 20 -5.170 5.092 9.230 1.00 1.13 C ATOM 588 CD ARG A 20 -5.235 5.507 10.689 1.00 1.98 C ATOM 589 NE ARG A 20 -3.909 5.661 11.284 1.00 2.63 N ATOM 590 CZ ARG A 20 -3.612 5.325 12.539 1.00 3.24 C ATOM 591 NH1 ARG A 20 -4.542 4.809 13.333 1.00 3.59 N ATOM 592 NH2 ARG A 20 -2.384 5.516 13.004 1.00 3.90 N ATOM 0 H ARG A 20 -2.573 3.640 7.826 1.00 0.15 H new ATOM 0 HA ARG A 20 -5.084 2.111 7.544 1.00 0.17 H new ATOM 0 HB2 ARG A 20 -5.755 3.047 9.488 1.00 0.28 H new ATOM 0 HB3 ARG A 20 -4.046 3.341 9.740 1.00 0.28 H new ATOM 0 HG2 ARG A 20 -4.387 5.655 8.722 1.00 1.13 H new ATOM 0 HG3 ARG A 20 -6.110 5.336 8.736 1.00 1.13 H new ATOM 0 HD2 ARG A 20 -5.779 6.448 10.772 1.00 1.98 H new ATOM 0 HD3 ARG A 20 -5.798 4.762 11.251 1.00 1.98 H new ATOM 0 HE ARG A 20 -3.166 6.049 10.703 1.00 2.63 H new ATOM 0 HH11 ARG A 20 -5.490 4.668 12.984 1.00 3.59 H new ATOM 0 HH12 ARG A 20 -4.309 4.554 14.293 1.00 3.59 H new ATOM 0 HH21 ARG A 20 -1.667 5.920 12.401 1.00 3.90 H new ATOM 0 HH22 ARG A 20 -2.157 5.259 13.965 1.00 3.90 H new ATOM 606 N ASN A 21 -6.437 3.834 6.293 1.00 0.18 N ATOM 607 CA ASN A 21 -7.145 4.720 5.353 1.00 0.18 C ATOM 608 C ASN A 21 -8.022 5.699 6.145 1.00 0.17 C ATOM 609 O ASN A 21 -7.945 5.697 7.366 1.00 0.17 O ATOM 610 CB ASN A 21 -7.996 3.943 4.307 1.00 0.19 C ATOM 611 CG ASN A 21 -9.386 3.511 4.785 1.00 0.17 C ATOM 612 OD1 ASN A 21 -9.771 3.706 5.938 1.00 0.18 O ATOM 613 ND2 ASN A 21 -10.147 2.875 3.904 1.00 0.20 N ATOM 0 H ASN A 21 -7.005 3.069 6.658 1.00 0.18 H new ATOM 0 HA ASN A 21 -6.393 5.266 4.784 1.00 0.18 H new ATOM 0 HB2 ASN A 21 -8.112 4.568 3.421 1.00 0.19 H new ATOM 0 HB3 ASN A 21 -7.443 3.055 4.000 1.00 0.19 H new ATOM 0 HD21 ASN A 21 -11.070 2.537 4.177 1.00 0.20 H new ATOM 0 HD22 ASN A 21 -9.809 2.724 2.954 1.00 0.20 H new ATOM 620 N ALA A 22 -8.915 6.450 5.464 1.00 0.19 N ATOM 621 CA ALA A 22 -9.653 7.564 6.079 1.00 0.24 C ATOM 622 C ALA A 22 -10.383 7.185 7.368 1.00 0.26 C ATOM 623 O ALA A 22 -10.457 7.987 8.295 1.00 0.36 O ATOM 624 CB ALA A 22 -10.653 8.134 5.090 1.00 0.29 C ATOM 0 H ALA A 22 -9.140 6.299 4.481 1.00 0.19 H new ATOM 0 HA ALA A 22 -8.903 8.308 6.347 1.00 0.24 H new ATOM 0 HB1 ALA A 22 -11.195 8.958 5.554 1.00 0.29 H new ATOM 0 HB2 ALA A 22 -10.126 8.497 4.208 1.00 0.29 H new ATOM 0 HB3 ALA A 22 -11.358 7.356 4.796 1.00 0.29 H new ATOM 630 N ASN A 23 -10.913 5.973 7.438 1.00 0.25 N ATOM 631 CA ASN A 23 -11.687 5.558 8.597 1.00 0.33 C ATOM 632 C ASN A 23 -10.828 4.634 9.432 1.00 0.24 C ATOM 633 O ASN A 23 -11.252 4.069 10.438 1.00 0.35 O ATOM 634 CB ASN A 23 -12.976 4.869 8.172 1.00 0.51 C ATOM 635 CG ASN A 23 -14.022 4.860 9.261 1.00 0.85 C ATOM 636 OD1 ASN A 23 -14.086 3.941 10.075 1.00 1.16 O ATOM 637 ND2 ASN A 23 -14.857 5.875 9.273 1.00 1.61 N ATOM 0 H ASN A 23 -10.822 5.264 6.711 1.00 0.25 H new ATOM 0 HA ASN A 23 -11.971 6.431 9.185 1.00 0.33 H new ATOM 0 HB2 ASN A 23 -13.378 5.372 7.292 1.00 0.51 H new ATOM 0 HB3 ASN A 23 -12.754 3.843 7.879 1.00 0.51 H new ATOM 0 HD21 ASN A 23 -15.594 5.921 9.977 1.00 1.61 H new ATOM 0 HD22 ASN A 23 -14.768 6.617 8.579 1.00 1.61 H new ATOM 644 N GLY A 24 -9.595 4.505 8.983 1.00 0.17 N ATOM 645 CA GLY A 24 -8.623 3.685 9.656 1.00 0.20 C ATOM 646 C GLY A 24 -8.689 2.250 9.219 1.00 0.18 C ATOM 647 O GLY A 24 -8.426 1.334 10.000 1.00 0.22 O ATOM 0 H GLY A 24 -9.245 4.967 8.143 1.00 0.17 H new ATOM 0 HA2 GLY A 24 -7.624 4.076 9.462 1.00 0.20 H new ATOM 0 HA3 GLY A 24 -8.785 3.743 10.732 1.00 0.20 H new ATOM 651 N ASP A 25 -9.036 2.052 7.964 1.00 0.15 N ATOM 652 CA ASP A 25 -9.108 0.703 7.418 1.00 0.16 C ATOM 653 C ASP A 25 -7.748 0.322 6.864 1.00 0.16 C ATOM 654 O ASP A 25 -7.029 1.154 6.311 1.00 0.26 O ATOM 655 CB ASP A 25 -10.172 0.554 6.323 1.00 0.20 C ATOM 656 CG ASP A 25 -10.937 -0.755 6.415 1.00 0.63 C ATOM 657 OD1 ASP A 25 -10.633 -1.691 5.650 1.00 1.27 O ATOM 658 OD2 ASP A 25 -11.861 -0.853 7.255 1.00 0.71 O ATOM 0 H ASP A 25 -9.271 2.795 7.306 1.00 0.15 H new ATOM 0 HA ASP A 25 -9.399 0.037 8.230 1.00 0.16 H new ATOM 0 HB2 ASP A 25 -10.874 1.385 6.391 1.00 0.20 H new ATOM 0 HB3 ASP A 25 -9.693 0.621 5.346 1.00 0.20 H new ATOM 663 N PRO A 26 -7.390 -0.938 7.043 1.00 0.11 N ATOM 664 CA PRO A 26 -6.090 -1.483 6.656 1.00 0.10 C ATOM 665 C PRO A 26 -5.853 -1.406 5.152 1.00 0.08 C ATOM 666 O PRO A 26 -6.700 -1.816 4.360 1.00 0.11 O ATOM 667 CB PRO A 26 -6.151 -2.951 7.118 1.00 0.14 C ATOM 668 CG PRO A 26 -7.603 -3.243 7.333 1.00 0.21 C ATOM 669 CD PRO A 26 -8.258 -1.926 7.660 1.00 0.21 C ATOM 0 HA PRO A 26 -5.270 -0.921 7.103 1.00 0.10 H new ATOM 0 HB2 PRO A 26 -5.724 -3.616 6.368 1.00 0.14 H new ATOM 0 HB3 PRO A 26 -5.581 -3.098 8.036 1.00 0.14 H new ATOM 0 HG2 PRO A 26 -8.046 -3.686 6.441 1.00 0.21 H new ATOM 0 HG3 PRO A 26 -7.739 -3.957 8.145 1.00 0.21 H new ATOM 0 HD2 PRO A 26 -9.270 -1.874 7.259 1.00 0.21 H new ATOM 0 HD3 PRO A 26 -8.333 -1.774 8.737 1.00 0.21 H new ATOM 677 N VAL A 27 -4.692 -0.906 4.758 1.00 0.07 N ATOM 678 CA VAL A 27 -4.382 -0.771 3.332 1.00 0.08 C ATOM 679 C VAL A 27 -2.954 -1.188 3.058 1.00 0.10 C ATOM 680 O VAL A 27 -2.070 -1.005 3.895 1.00 0.11 O ATOM 681 CB VAL A 27 -4.607 0.656 2.729 1.00 0.10 C ATOM 682 CG1 VAL A 27 -6.020 0.827 2.208 1.00 0.12 C ATOM 683 CG2 VAL A 27 -4.316 1.784 3.707 1.00 0.12 C ATOM 0 H VAL A 27 -3.956 -0.590 5.389 1.00 0.07 H new ATOM 0 HA VAL A 27 -5.096 -1.430 2.839 1.00 0.08 H new ATOM 0 HB VAL A 27 -3.892 0.724 1.909 1.00 0.10 H new ATOM 0 HG11 VAL A 27 -6.138 1.830 1.797 1.00 0.12 H new ATOM 0 HG12 VAL A 27 -6.212 0.091 1.428 1.00 0.12 H new ATOM 0 HG13 VAL A 27 -6.728 0.684 3.024 1.00 0.12 H new ATOM 0 HG21 VAL A 27 -4.494 2.743 3.220 1.00 0.12 H new ATOM 0 HG22 VAL A 27 -4.969 1.691 4.574 1.00 0.12 H new ATOM 0 HG23 VAL A 27 -3.276 1.728 4.029 1.00 0.12 H new ATOM 693 N CYS A 28 -2.742 -1.759 1.880 1.00 0.12 N ATOM 694 CA CYS A 28 -1.429 -2.186 1.465 1.00 0.15 C ATOM 695 C CYS A 28 -0.577 -0.923 1.222 1.00 0.13 C ATOM 696 O CYS A 28 -1.152 0.168 1.111 1.00 0.15 O ATOM 697 CB CYS A 28 -1.600 -3.057 0.204 1.00 0.19 C ATOM 698 SG CYS A 28 -1.780 -2.137 -1.341 1.00 0.22 S ATOM 0 H CYS A 28 -3.476 -1.935 1.194 1.00 0.12 H new ATOM 0 HA CYS A 28 -0.916 -2.787 2.216 1.00 0.15 H new ATOM 0 HB2 CYS A 28 -0.737 -3.718 0.117 1.00 0.19 H new ATOM 0 HB3 CYS A 28 -2.476 -3.692 0.335 1.00 0.19 H new ATOM 0 HG CYS A 28 -2.867 -2.514 -1.946 1.00 0.22 H new ATOM 703 N ASN A 29 0.758 -1.038 1.136 1.00 0.13 N ATOM 704 CA ASN A 29 1.615 0.142 1.154 1.00 0.17 C ATOM 705 C ASN A 29 1.232 1.123 0.080 1.00 0.15 C ATOM 706 O ASN A 29 1.064 2.292 0.371 1.00 0.16 O ATOM 707 CB ASN A 29 3.121 -0.238 1.046 1.00 0.27 C ATOM 708 CG ASN A 29 3.852 0.445 -0.115 1.00 0.70 C ATOM 709 OD1 ASN A 29 4.022 1.775 -0.074 1.00 1.52 O flip ATOM 710 ND2 ASN A 29 4.231 -0.221 -1.077 1.00 0.40 N flip ATOM 0 H ASN A 29 1.255 -1.925 1.055 1.00 0.13 H new ATOM 0 HA ASN A 29 1.464 0.628 2.118 1.00 0.17 H new ATOM 0 HB2 ASN A 29 3.619 0.023 1.980 1.00 0.27 H new ATOM 0 HB3 ASN A 29 3.206 -1.319 0.930 1.00 0.27 H new ATOM 0 HD21 ASN A 29 4.090 -1.231 -1.085 1.00 0.40 H new ATOM 0 HD22 ASN A 29 4.686 0.237 -1.867 1.00 0.40 H new ATOM 717 N ALA A 30 1.097 0.654 -1.137 1.00 0.17 N ATOM 718 CA ALA A 30 0.739 1.536 -2.246 1.00 0.18 C ATOM 719 C ALA A 30 -0.494 2.382 -1.936 1.00 0.20 C ATOM 720 O ALA A 30 -0.576 3.527 -2.341 1.00 0.19 O ATOM 721 CB ALA A 30 0.501 0.766 -3.516 1.00 0.21 C ATOM 0 H ALA A 30 1.226 -0.325 -1.394 1.00 0.17 H new ATOM 0 HA ALA A 30 1.592 2.200 -2.385 1.00 0.18 H new ATOM 0 HB1 ALA A 30 0.237 1.457 -4.317 1.00 0.21 H new ATOM 0 HB2 ALA A 30 1.407 0.224 -3.788 1.00 0.21 H new ATOM 0 HB3 ALA A 30 -0.314 0.058 -3.365 1.00 0.21 H new ATOM 727 N CYS A 31 -1.443 1.817 -1.208 1.00 0.26 N ATOM 728 CA CYS A 31 -2.688 2.514 -0.901 1.00 0.30 C ATOM 729 C CYS A 31 -2.532 3.496 0.250 1.00 0.32 C ATOM 730 O CYS A 31 -3.006 4.628 0.164 1.00 0.41 O ATOM 731 CB CYS A 31 -3.794 1.519 -0.636 1.00 0.34 C ATOM 732 SG CYS A 31 -4.238 0.567 -2.094 1.00 0.39 S ATOM 0 H CYS A 31 -1.378 0.877 -0.817 1.00 0.26 H new ATOM 0 HA CYS A 31 -2.959 3.107 -1.774 1.00 0.30 H new ATOM 0 HB2 CYS A 31 -3.482 0.838 0.156 1.00 0.34 H new ATOM 0 HB3 CYS A 31 -4.674 2.049 -0.272 1.00 0.34 H new ATOM 0 HG CYS A 31 -3.518 -0.514 -2.142 1.00 0.39 H new ATOM 737 N GLY A 32 -1.865 3.089 1.316 1.00 0.28 N ATOM 738 CA GLY A 32 -1.595 4.033 2.388 1.00 0.29 C ATOM 739 C GLY A 32 -0.518 5.016 1.996 1.00 0.30 C ATOM 740 O GLY A 32 -0.417 6.087 2.562 1.00 0.46 O ATOM 0 H GLY A 32 -1.510 2.144 1.462 1.00 0.28 H new ATOM 0 HA2 GLY A 32 -2.508 4.572 2.639 1.00 0.29 H new ATOM 0 HA3 GLY A 32 -1.288 3.492 3.283 1.00 0.29 H new ATOM 744 N LEU A 33 0.311 4.647 1.050 1.00 0.19 N ATOM 745 CA LEU A 33 1.277 5.579 0.511 1.00 0.16 C ATOM 746 C LEU A 33 0.545 6.557 -0.373 1.00 0.14 C ATOM 747 O LEU A 33 0.678 7.764 -0.209 1.00 0.15 O ATOM 748 CB LEU A 33 2.379 4.857 -0.273 1.00 0.16 C ATOM 749 CG LEU A 33 3.550 5.706 -0.750 1.00 0.19 C ATOM 750 CD1 LEU A 33 4.864 4.959 -0.589 1.00 0.48 C ATOM 751 CD2 LEU A 33 3.356 6.048 -2.206 1.00 0.54 C ATOM 0 H LEU A 33 0.338 3.714 0.638 1.00 0.19 H new ATOM 0 HA LEU A 33 1.767 6.106 1.329 1.00 0.16 H new ATOM 0 HB2 LEU A 33 2.773 4.056 0.353 1.00 0.16 H new ATOM 0 HB3 LEU A 33 1.924 4.386 -1.144 1.00 0.16 H new ATOM 0 HG LEU A 33 3.586 6.613 -0.147 1.00 0.19 H new ATOM 0 HD11 LEU A 33 5.684 5.587 -0.937 1.00 0.48 H new ATOM 0 HD12 LEU A 33 5.016 4.712 0.462 1.00 0.48 H new ATOM 0 HD13 LEU A 33 4.835 4.041 -1.177 1.00 0.48 H new ATOM 0 HD21 LEU A 33 4.192 6.656 -2.552 1.00 0.54 H new ATOM 0 HD22 LEU A 33 3.308 5.130 -2.792 1.00 0.54 H new ATOM 0 HD23 LEU A 33 2.427 6.605 -2.328 1.00 0.54 H new ATOM 763 N TYR A 34 -0.298 6.040 -1.264 1.00 0.14 N ATOM 764 CA TYR A 34 -0.878 6.872 -2.271 1.00 0.16 C ATOM 765 C TYR A 34 -1.979 7.761 -1.719 1.00 0.13 C ATOM 766 O TYR A 34 -2.041 8.946 -2.052 1.00 0.15 O ATOM 767 CB TYR A 34 -1.382 6.014 -3.427 1.00 0.24 C ATOM 768 CG TYR A 34 -2.020 6.756 -4.560 1.00 0.25 C ATOM 769 CD1 TYR A 34 -3.357 7.101 -4.518 1.00 0.26 C ATOM 770 CD2 TYR A 34 -1.267 7.153 -5.648 1.00 0.30 C ATOM 771 CE1 TYR A 34 -3.934 7.828 -5.538 1.00 0.32 C ATOM 772 CE2 TYR A 34 -1.833 7.876 -6.671 1.00 0.35 C ATOM 773 CZ TYR A 34 -3.233 8.034 -6.694 1.00 0.36 C ATOM 774 OH TYR A 34 -3.732 8.935 -7.637 1.00 0.44 O ATOM 0 H TYR A 34 -0.581 5.061 -1.296 1.00 0.14 H new ATOM 0 HA TYR A 34 -0.101 7.541 -2.642 1.00 0.16 H new ATOM 0 HB2 TYR A 34 -0.544 5.439 -3.820 1.00 0.24 H new ATOM 0 HB3 TYR A 34 -2.104 5.297 -3.035 1.00 0.24 H new ATOM 0 HD1 TYR A 34 -3.959 6.797 -3.674 1.00 0.26 H new ATOM 0 HD2 TYR A 34 -0.220 6.892 -5.695 1.00 0.30 H new ATOM 0 HE1 TYR A 34 -4.930 8.231 -5.425 1.00 0.32 H new ATOM 0 HE2 TYR A 34 -1.217 8.314 -7.442 1.00 0.35 H new ATOM 0 HH TYR A 34 -3.124 8.976 -8.404 1.00 0.44 H new ATOM 784 N TYR A 35 -2.850 7.210 -0.884 1.00 0.14 N ATOM 785 CA TYR A 35 -3.895 8.020 -0.273 1.00 0.17 C ATOM 786 C TYR A 35 -3.280 9.106 0.589 1.00 0.16 C ATOM 787 O TYR A 35 -3.863 10.169 0.763 1.00 0.20 O ATOM 788 CB TYR A 35 -4.852 7.163 0.560 1.00 0.24 C ATOM 789 CG TYR A 35 -6.047 7.911 1.101 1.00 0.30 C ATOM 790 CD1 TYR A 35 -7.287 7.796 0.502 1.00 0.35 C ATOM 791 CD2 TYR A 35 -5.927 8.748 2.189 1.00 0.50 C ATOM 792 CE1 TYR A 35 -8.369 8.489 0.973 1.00 0.42 C ATOM 793 CE2 TYR A 35 -7.001 9.444 2.681 1.00 0.57 C ATOM 794 CZ TYR A 35 -8.250 9.245 2.119 1.00 0.45 C ATOM 795 OH TYR A 35 -9.314 10.013 2.542 1.00 0.57 O ATOM 0 H TYR A 35 -2.855 6.225 -0.618 1.00 0.14 H new ATOM 0 HA TYR A 35 -4.471 8.483 -1.075 1.00 0.17 H new ATOM 0 HB2 TYR A 35 -5.205 6.333 -0.053 1.00 0.24 H new ATOM 0 HB3 TYR A 35 -4.300 6.731 1.395 1.00 0.24 H new ATOM 0 HD1 TYR A 35 -7.404 7.147 -0.354 1.00 0.35 H new ATOM 0 HD2 TYR A 35 -4.964 8.858 2.666 1.00 0.50 H new ATOM 0 HE1 TYR A 35 -9.312 8.444 0.449 1.00 0.42 H new ATOM 0 HE2 TYR A 35 -6.874 10.139 3.498 1.00 0.57 H new ATOM 0 HH TYR A 35 -9.142 10.954 2.331 1.00 0.57 H new ATOM 805 N LYS A 36 -2.096 8.858 1.115 1.00 0.15 N ATOM 806 CA LYS A 36 -1.458 9.833 1.960 1.00 0.21 C ATOM 807 C LYS A 36 -1.045 11.036 1.141 1.00 0.22 C ATOM 808 O LYS A 36 -1.094 12.174 1.606 1.00 0.32 O ATOM 809 CB LYS A 36 -0.245 9.217 2.620 1.00 0.28 C ATOM 810 CG LYS A 36 -0.474 8.598 3.992 1.00 0.38 C ATOM 811 CD LYS A 36 -1.932 8.345 4.398 1.00 0.50 C ATOM 812 CE LYS A 36 -2.695 7.346 3.540 1.00 0.84 C ATOM 813 NZ LYS A 36 -4.016 7.001 4.137 1.00 1.23 N ATOM 0 H LYS A 36 -1.566 7.998 0.971 1.00 0.15 H new ATOM 0 HA LYS A 36 -2.160 10.155 2.729 1.00 0.21 H new ATOM 0 HB2 LYS A 36 0.153 8.448 1.958 1.00 0.28 H new ATOM 0 HB3 LYS A 36 0.523 9.985 2.713 1.00 0.28 H new ATOM 0 HG2 LYS A 36 0.060 7.648 4.031 1.00 0.38 H new ATOM 0 HG3 LYS A 36 -0.021 9.249 4.739 1.00 0.38 H new ATOM 0 HD2 LYS A 36 -1.946 7.994 5.430 1.00 0.50 H new ATOM 0 HD3 LYS A 36 -2.465 9.295 4.377 1.00 0.50 H new ATOM 0 HE2 LYS A 36 -2.844 7.761 2.543 1.00 0.84 H new ATOM 0 HE3 LYS A 36 -2.101 6.440 3.422 1.00 0.84 H new ATOM 0 HZ1 LYS A 36 -4.024 5.996 4.404 1.00 1.23 H new ATOM 0 HZ2 LYS A 36 -4.178 7.585 4.982 1.00 1.23 H new ATOM 0 HZ3 LYS A 36 -4.769 7.181 3.442 1.00 1.23 H new ATOM 827 N LEU A 37 -0.653 10.766 -0.090 1.00 0.20 N ATOM 828 CA LEU A 37 -0.201 11.803 -0.987 1.00 0.24 C ATOM 829 C LEU A 37 -1.389 12.508 -1.620 1.00 0.25 C ATOM 830 O LEU A 37 -1.400 13.726 -1.777 1.00 0.31 O ATOM 831 CB LEU A 37 0.649 11.204 -2.116 1.00 0.29 C ATOM 832 CG LEU A 37 1.513 10.016 -1.727 1.00 0.49 C ATOM 833 CD1 LEU A 37 2.025 9.298 -2.962 1.00 1.19 C ATOM 834 CD2 LEU A 37 2.680 10.448 -0.864 1.00 0.67 C ATOM 0 H LEU A 37 -0.640 9.828 -0.490 1.00 0.20 H new ATOM 0 HA LEU A 37 0.392 12.509 -0.406 1.00 0.24 H new ATOM 0 HB2 LEU A 37 -0.016 10.898 -2.924 1.00 0.29 H new ATOM 0 HB3 LEU A 37 1.296 11.986 -2.514 1.00 0.29 H new ATOM 0 HG LEU A 37 0.891 9.331 -1.151 1.00 0.49 H new ATOM 0 HD11 LEU A 37 2.641 8.451 -2.661 1.00 1.19 H new ATOM 0 HD12 LEU A 37 1.181 8.941 -3.552 1.00 1.19 H new ATOM 0 HD13 LEU A 37 2.621 9.986 -3.562 1.00 1.19 H new ATOM 0 HD21 LEU A 37 3.280 9.577 -0.601 1.00 0.67 H new ATOM 0 HD22 LEU A 37 3.295 11.160 -1.414 1.00 0.67 H new ATOM 0 HD23 LEU A 37 2.306 10.918 0.045 1.00 0.67 H new ATOM 846 N HIS A 38 -2.385 11.715 -1.996 1.00 0.23 N ATOM 847 CA HIS A 38 -3.404 12.168 -2.932 1.00 0.28 C ATOM 848 C HIS A 38 -4.824 12.120 -2.371 1.00 0.30 C ATOM 849 O HIS A 38 -5.771 12.487 -3.063 1.00 0.37 O ATOM 850 CB HIS A 38 -3.296 11.330 -4.209 1.00 0.29 C ATOM 851 CG HIS A 38 -2.025 11.594 -4.967 1.00 0.35 C ATOM 852 ND1 HIS A 38 -1.506 10.737 -5.911 1.00 1.00 N ATOM 853 CD2 HIS A 38 -1.139 12.614 -4.871 1.00 1.02 C ATOM 854 CE1 HIS A 38 -0.355 11.216 -6.353 1.00 0.77 C ATOM 855 NE2 HIS A 38 -0.114 12.354 -5.740 1.00 0.69 N ATOM 0 H HIS A 38 -2.508 10.757 -1.667 1.00 0.23 H new ATOM 0 HA HIS A 38 -3.216 13.221 -3.141 1.00 0.28 H new ATOM 0 HB2 HIS A 38 -3.348 10.272 -3.951 1.00 0.29 H new ATOM 0 HB3 HIS A 38 -4.150 11.543 -4.852 1.00 0.29 H new ATOM 0 HD1 HIS A 38 -1.941 9.868 -6.221 1.00 1.00 H new ATOM 0 HD2 HIS A 38 -1.226 13.476 -4.226 1.00 1.02 H new ATOM 0 HE1 HIS A 38 0.280 10.751 -7.093 1.00 0.77 H new ATOM 864 N ASN A 39 -4.968 11.673 -1.122 1.00 0.26 N ATOM 865 CA ASN A 39 -6.273 11.654 -0.435 1.00 0.30 C ATOM 866 C ASN A 39 -7.280 10.773 -1.155 1.00 0.32 C ATOM 867 O ASN A 39 -8.486 10.994 -1.060 1.00 0.40 O ATOM 868 CB ASN A 39 -6.821 13.066 -0.347 1.00 0.39 C ATOM 869 CG ASN A 39 -7.482 13.394 0.987 1.00 1.01 C ATOM 870 OD1 ASN A 39 -8.061 12.404 1.656 1.00 1.57 O flip ATOM 871 ND2 ASN A 39 -7.471 14.546 1.422 1.00 1.87 N flip ATOM 0 H ASN A 39 -4.196 11.316 -0.558 1.00 0.26 H new ATOM 0 HA ASN A 39 -6.116 11.243 0.562 1.00 0.30 H new ATOM 0 HB2 ASN A 39 -6.008 13.771 -0.521 1.00 0.39 H new ATOM 0 HB3 ASN A 39 -7.547 13.213 -1.146 1.00 0.39 H new ATOM 0 HD21 ASN A 39 -7.019 15.288 0.888 1.00 1.87 H new ATOM 0 HD22 ASN A 39 -7.914 14.758 2.316 1.00 1.87 H new ATOM 878 N VAL A 40 -6.785 9.762 -1.841 1.00 0.30 N ATOM 879 CA VAL A 40 -7.638 8.857 -2.606 1.00 0.38 C ATOM 880 C VAL A 40 -7.025 7.476 -2.674 1.00 0.37 C ATOM 881 O VAL A 40 -5.835 7.302 -2.412 1.00 0.30 O ATOM 882 CB VAL A 40 -7.929 9.343 -4.048 1.00 0.45 C ATOM 883 CG1 VAL A 40 -9.070 10.336 -4.065 1.00 0.59 C ATOM 884 CG2 VAL A 40 -6.708 9.971 -4.699 1.00 0.42 C ATOM 0 H VAL A 40 -5.790 9.541 -1.888 1.00 0.30 H new ATOM 0 HA VAL A 40 -8.587 8.833 -2.071 1.00 0.38 H new ATOM 0 HB VAL A 40 -8.206 8.459 -4.622 1.00 0.45 H new ATOM 0 HG11 VAL A 40 -9.254 10.661 -5.089 1.00 0.59 H new ATOM 0 HG12 VAL A 40 -9.969 9.865 -3.667 1.00 0.59 H new ATOM 0 HG13 VAL A 40 -8.811 11.199 -3.451 1.00 0.59 H new ATOM 0 HG21 VAL A 40 -6.961 10.296 -5.708 1.00 0.42 H new ATOM 0 HG22 VAL A 40 -6.384 10.830 -4.111 1.00 0.42 H new ATOM 0 HG23 VAL A 40 -5.903 9.238 -4.745 1.00 0.42 H new ATOM 894 N ASN A 41 -7.844 6.500 -3.023 1.00 0.50 N ATOM 895 CA ASN A 41 -7.411 5.120 -3.096 1.00 0.55 C ATOM 896 C ASN A 41 -6.424 4.930 -4.228 1.00 0.44 C ATOM 897 O ASN A 41 -6.293 5.789 -5.102 1.00 0.43 O ATOM 898 CB ASN A 41 -8.608 4.199 -3.290 1.00 0.78 C ATOM 899 CG ASN A 41 -9.641 4.783 -4.221 1.00 1.16 C ATOM 900 OD1 ASN A 41 -9.519 4.708 -5.445 1.00 1.73 O ATOM 901 ND2 ASN A 41 -10.684 5.341 -3.639 1.00 1.16 N ATOM 0 H ASN A 41 -8.825 6.643 -3.263 1.00 0.50 H new ATOM 0 HA ASN A 41 -6.918 4.867 -2.157 1.00 0.55 H new ATOM 0 HB2 ASN A 41 -8.266 3.243 -3.686 1.00 0.78 H new ATOM 0 HB3 ASN A 41 -9.068 3.998 -2.323 1.00 0.78 H new ATOM 0 HD21 ASN A 41 -11.435 5.734 -4.206 1.00 1.16 H new ATOM 0 HD22 ASN A 41 -10.740 5.379 -2.621 1.00 1.16 H new ATOM 908 N ARG A 42 -5.752 3.795 -4.217 1.00 0.46 N ATOM 909 CA ARG A 42 -4.699 3.525 -5.170 1.00 0.39 C ATOM 910 C ARG A 42 -5.247 2.737 -6.343 1.00 0.45 C ATOM 911 O ARG A 42 -5.566 1.555 -6.194 1.00 0.51 O ATOM 912 CB ARG A 42 -3.563 2.742 -4.505 1.00 0.48 C ATOM 913 CG ARG A 42 -2.425 2.366 -5.445 1.00 1.13 C ATOM 914 CD ARG A 42 -1.665 3.582 -5.943 1.00 1.57 C ATOM 915 NE ARG A 42 -0.578 3.217 -6.851 1.00 2.08 N ATOM 916 CZ ARG A 42 0.661 3.708 -6.777 1.00 2.71 C ATOM 917 NH1 ARG A 42 0.992 4.551 -5.805 1.00 3.32 N ATOM 918 NH2 ARG A 42 1.571 3.348 -7.673 1.00 3.14 N ATOM 0 H ARG A 42 -5.921 3.041 -3.551 1.00 0.46 H new ATOM 0 HA ARG A 42 -4.307 4.476 -5.530 1.00 0.39 H new ATOM 0 HB2 ARG A 42 -3.160 3.336 -3.685 1.00 0.48 H new ATOM 0 HB3 ARG A 42 -3.973 1.832 -4.068 1.00 0.48 H new ATOM 0 HG2 ARG A 42 -1.737 1.696 -4.929 1.00 1.13 H new ATOM 0 HG3 ARG A 42 -2.826 1.817 -6.297 1.00 1.13 H new ATOM 0 HD2 ARG A 42 -2.353 4.255 -6.454 1.00 1.57 H new ATOM 0 HD3 ARG A 42 -1.258 4.128 -5.092 1.00 1.57 H new ATOM 0 HE ARG A 42 -0.780 2.543 -7.589 1.00 2.08 H new ATOM 0 HH11 ARG A 42 0.298 4.826 -5.110 1.00 3.32 H new ATOM 0 HH12 ARG A 42 1.940 4.923 -5.753 1.00 3.32 H new ATOM 0 HH21 ARG A 42 1.324 2.696 -8.418 1.00 3.14 H new ATOM 0 HH22 ARG A 42 2.518 3.723 -7.617 1.00 3.14 H new