USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 373 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 52 SER OG : rot -27:sc= 1.14 USER MOD Set 1.2: A 65 THR OG1 : rot -78:sc= 0.685 USER MOD Set 2.1: A 56 CYS SG : rot -95:sc= -4.89! USER MOD Set 2.2: A 59 CYS SG : rot -170:sc= -7.93! USER MOD Set 2.3: A 82 CYS SG : rot -54:sc= -7.09! USER MOD Set 2.4: A 85 CYS SG : rot 154:sc= -7.62! USER MOD Set 3.1: A 41 CYS SG : rot -152:sc= -3.77! USER MOD Set 3.2: A 44 CYS SG : rot -130:sc= -3.2! USER MOD Set 3.3: A 53 MET CE :methyl -152:sc=-0.00834 (180deg=-2.07) USER MOD Set 3.4: A 64 HIS : no HE2:sc= -0.795! C(o=-11!,f=-28!) USER MOD Set 3.5: A 67 CYS SG : rot 169:sc= -3.68! USER MOD Single : A 38 LYS NZ :NH3+ 156:sc= 0.812 (180deg=0.385) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 HIS : no HD1:sc= -0.45 X(o=-0.45,f=-0.27) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 SER OG : rot 160:sc= -0.26 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 SER OG : rot 34:sc= 0.0352 USER MOD Single : A 77 LYS NZ :NH3+ -169:sc= -0.0152 (180deg=-0.14) USER MOD ----------------------------------------------------------------- ATOM 510 N LYS A 38 -13.205 8.332 3.287 1.00 35.10 N ATOM 511 CA LYS A 38 -12.830 7.072 2.632 1.00 65.21 C ATOM 512 C LYS A 38 -11.393 7.249 2.162 1.00 72.33 C ATOM 513 O LYS A 38 -11.148 8.112 1.310 1.00 21.21 O ATOM 514 CB LYS A 38 -13.742 6.775 1.407 1.00 10.51 C ATOM 515 CG LYS A 38 -15.253 6.695 1.720 1.00 41.24 C ATOM 516 CD LYS A 38 -16.107 6.500 0.448 1.00 55.41 C ATOM 517 CE LYS A 38 -15.837 5.165 -0.263 1.00 3.31 C ATOM 518 NZ LYS A 38 -16.226 4.002 0.582 1.00 50.10 N ATOM 0 HA LYS A 38 -12.939 6.238 3.325 1.00 65.21 H new ATOM 0 HB2 LYS A 38 -13.582 7.551 0.658 1.00 10.51 H new ATOM 0 HB3 LYS A 38 -13.429 5.831 0.960 1.00 10.51 H new ATOM 0 HG2 LYS A 38 -15.436 5.869 2.407 1.00 41.24 H new ATOM 0 HG3 LYS A 38 -15.565 7.608 2.228 1.00 41.24 H new ATOM 0 HD2 LYS A 38 -17.162 6.555 0.715 1.00 55.41 H new ATOM 0 HD3 LYS A 38 -15.910 7.319 -0.244 1.00 55.41 H new ATOM 0 HE2 LYS A 38 -16.390 5.134 -1.202 1.00 3.31 H new ATOM 0 HE3 LYS A 38 -14.779 5.094 -0.515 1.00 3.31 H new ATOM 0 HZ1 LYS A 38 -16.421 3.181 -0.026 1.00 50.10 H new ATOM 0 HZ2 LYS A 38 -15.450 3.773 1.235 1.00 50.10 H new ATOM 0 HZ3 LYS A 38 -17.079 4.239 1.127 1.00 50.10 H new ATOM 532 N TYR A 39 -10.449 6.488 2.747 1.00 53.35 N ATOM 533 CA TYR A 39 -9.029 6.550 2.359 1.00 40.13 C ATOM 534 C TYR A 39 -8.873 6.189 0.863 1.00 71.01 C ATOM 535 O TYR A 39 -8.928 5.016 0.483 1.00 35.15 O ATOM 536 CB TYR A 39 -8.187 5.609 3.254 1.00 72.44 C ATOM 537 CG TYR A 39 -8.143 6.020 4.734 1.00 45.11 C ATOM 538 CD1 TYR A 39 -7.340 7.081 5.157 1.00 74.44 C ATOM 539 CD2 TYR A 39 -8.893 5.345 5.706 1.00 65.54 C ATOM 540 CE1 TYR A 39 -7.302 7.464 6.484 1.00 63.53 C ATOM 541 CE2 TYR A 39 -8.860 5.730 7.030 1.00 51.20 C ATOM 542 CZ TYR A 39 -8.057 6.778 7.413 1.00 63.25 C ATOM 543 OH TYR A 39 -8.023 7.157 8.732 1.00 61.41 O ATOM 0 H TYR A 39 -10.646 5.821 3.493 1.00 53.35 H new ATOM 0 HA TYR A 39 -8.662 7.566 2.503 1.00 40.13 H new ATOM 0 HB2 TYR A 39 -8.591 4.599 3.181 1.00 72.44 H new ATOM 0 HB3 TYR A 39 -7.168 5.574 2.868 1.00 72.44 H new ATOM 0 HD1 TYR A 39 -6.738 7.612 4.434 1.00 74.44 H new ATOM 0 HD2 TYR A 39 -9.509 4.507 5.413 1.00 65.54 H new ATOM 0 HE1 TYR A 39 -6.685 8.295 6.792 1.00 63.53 H new ATOM 0 HE2 TYR A 39 -9.462 5.211 7.762 1.00 51.20 H new ATOM 0 HH TYR A 39 -8.611 6.573 9.255 1.00 61.41 H new ATOM 553 N ILE A 40 -8.746 7.230 0.024 1.00 73.44 N ATOM 554 CA ILE A 40 -8.675 7.090 -1.433 1.00 24.11 C ATOM 555 C ILE A 40 -7.318 6.502 -1.854 1.00 61.10 C ATOM 556 O ILE A 40 -6.261 7.112 -1.623 1.00 63.55 O ATOM 557 CB ILE A 40 -8.932 8.472 -2.152 1.00 23.12 C ATOM 558 CG1 ILE A 40 -10.376 8.997 -1.847 1.00 11.20 C ATOM 559 CG2 ILE A 40 -8.679 8.379 -3.679 1.00 11.05 C ATOM 560 CD1 ILE A 40 -10.715 10.345 -2.483 1.00 50.31 C ATOM 0 H ILE A 40 -8.690 8.197 0.343 1.00 73.44 H new ATOM 0 HA ILE A 40 -9.461 6.401 -1.743 1.00 24.11 H new ATOM 0 HB ILE A 40 -8.218 9.191 -1.751 1.00 23.12 H new ATOM 0 HG12 ILE A 40 -11.097 8.256 -2.192 1.00 11.20 H new ATOM 0 HG13 ILE A 40 -10.497 9.080 -0.767 1.00 11.20 H new ATOM 0 HG21 ILE A 40 -8.866 9.349 -4.139 1.00 11.05 H new ATOM 0 HG22 ILE A 40 -7.645 8.086 -3.859 1.00 11.05 H new ATOM 0 HG23 ILE A 40 -9.348 7.636 -4.114 1.00 11.05 H new ATOM 0 HD11 ILE A 40 -11.734 10.627 -2.217 1.00 50.31 H new ATOM 0 HD12 ILE A 40 -10.022 11.103 -2.119 1.00 50.31 H new ATOM 0 HD13 ILE A 40 -10.632 10.267 -3.567 1.00 50.31 H new ATOM 572 N CYS A 41 -7.373 5.306 -2.463 1.00 54.32 N ATOM 573 CA CYS A 41 -6.208 4.625 -3.008 1.00 61.53 C ATOM 574 C CYS A 41 -5.648 5.464 -4.167 1.00 20.31 C ATOM 575 O CYS A 41 -6.365 5.752 -5.121 1.00 70.05 O ATOM 576 CB CYS A 41 -6.623 3.214 -3.469 1.00 74.44 C ATOM 577 SG CYS A 41 -5.258 2.147 -4.035 1.00 73.44 S ATOM 0 H CYS A 41 -8.242 4.787 -2.587 1.00 54.32 H new ATOM 0 HA CYS A 41 -5.427 4.516 -2.256 1.00 61.53 H new ATOM 0 HB2 CYS A 41 -7.134 2.716 -2.645 1.00 74.44 H new ATOM 0 HB3 CYS A 41 -7.346 3.312 -4.279 1.00 74.44 H new ATOM 0 HG CYS A 41 -5.706 1.296 -4.910 1.00 73.44 H new ATOM 582 N HIS A 42 -4.374 5.877 -4.062 1.00 62.23 N ATOM 583 CA HIS A 42 -3.739 6.796 -5.044 1.00 64.30 C ATOM 584 C HIS A 42 -3.546 6.139 -6.439 1.00 61.33 C ATOM 585 O HIS A 42 -3.096 6.801 -7.373 1.00 74.23 O ATOM 586 CB HIS A 42 -2.382 7.325 -4.493 1.00 71.13 C ATOM 587 CG HIS A 42 -2.492 8.298 -3.344 1.00 42.51 C ATOM 588 ND1 HIS A 42 -2.183 9.635 -3.467 1.00 51.34 N ATOM 589 CD2 HIS A 42 -2.828 8.119 -2.043 1.00 33.03 C ATOM 590 CE1 HIS A 42 -2.329 10.231 -2.303 1.00 30.53 C ATOM 591 NE2 HIS A 42 -2.721 9.337 -1.421 1.00 11.43 N ATOM 0 H HIS A 42 -3.753 5.591 -3.305 1.00 62.23 H new ATOM 0 HA HIS A 42 -4.420 7.636 -5.183 1.00 64.30 H new ATOM 0 HB2 HIS A 42 -1.782 6.474 -4.172 1.00 71.13 H new ATOM 0 HB3 HIS A 42 -1.841 7.808 -5.307 1.00 71.13 H new ATOM 0 HD2 HIS A 42 -3.125 7.189 -1.581 1.00 33.03 H new ATOM 0 HE1 HIS A 42 -2.156 11.278 -2.105 1.00 30.53 H new ATOM 0 HE2 HIS A 42 -2.914 9.520 -0.436 1.00 11.43 H new ATOM 600 N ILE A 43 -3.885 4.833 -6.563 1.00 54.52 N ATOM 601 CA ILE A 43 -3.806 4.080 -7.838 1.00 30.11 C ATOM 602 C ILE A 43 -5.215 3.685 -8.348 1.00 11.23 C ATOM 603 O ILE A 43 -5.549 3.947 -9.510 1.00 22.33 O ATOM 604 CB ILE A 43 -2.871 2.812 -7.679 1.00 11.33 C ATOM 605 CG1 ILE A 43 -1.401 3.283 -7.421 1.00 33.43 C ATOM 606 CG2 ILE A 43 -2.950 1.848 -8.901 1.00 63.54 C ATOM 607 CD1 ILE A 43 -0.372 2.185 -7.228 1.00 23.15 C ATOM 0 H ILE A 43 -4.221 4.272 -5.781 1.00 54.52 H new ATOM 0 HA ILE A 43 -3.363 4.733 -8.590 1.00 30.11 H new ATOM 0 HB ILE A 43 -3.225 2.237 -6.823 1.00 11.33 H new ATOM 0 HG12 ILE A 43 -1.087 3.903 -8.261 1.00 33.43 H new ATOM 0 HG13 ILE A 43 -1.395 3.918 -6.535 1.00 33.43 H new ATOM 0 HG21 ILE A 43 -2.289 0.997 -8.737 1.00 63.54 H new ATOM 0 HG22 ILE A 43 -3.974 1.494 -9.020 1.00 63.54 H new ATOM 0 HG23 ILE A 43 -2.643 2.378 -9.803 1.00 63.54 H new ATOM 0 HD11 ILE A 43 0.608 2.631 -7.057 1.00 23.15 H new ATOM 0 HD12 ILE A 43 -0.648 1.575 -6.368 1.00 23.15 H new ATOM 0 HD13 ILE A 43 -0.336 1.560 -8.120 1.00 23.15 H new ATOM 619 N CYS A 44 -6.066 3.090 -7.475 1.00 51.15 N ATOM 620 CA CYS A 44 -7.373 2.483 -7.915 1.00 12.42 C ATOM 621 C CYS A 44 -8.589 3.329 -7.478 1.00 43.44 C ATOM 622 O CYS A 44 -9.732 3.007 -7.843 1.00 1.44 O ATOM 623 CB CYS A 44 -7.484 1.011 -7.405 1.00 30.41 C ATOM 624 SG CYS A 44 -7.389 0.815 -5.594 1.00 31.50 S ATOM 0 H CYS A 44 -5.886 3.012 -6.474 1.00 51.15 H new ATOM 0 HA CYS A 44 -7.384 2.473 -9.005 1.00 12.42 H new ATOM 0 HB2 CYS A 44 -8.429 0.592 -7.752 1.00 30.41 H new ATOM 0 HB3 CYS A 44 -6.688 0.423 -7.862 1.00 30.41 H new ATOM 0 HG CYS A 44 -6.521 -0.108 -5.302 1.00 31.50 H new ATOM 629 N ASN A 45 -8.306 4.413 -6.713 1.00 34.33 N ATOM 630 CA ASN A 45 -9.281 5.432 -6.235 1.00 0.22 C ATOM 631 C ASN A 45 -10.155 4.932 -5.074 1.00 53.41 C ATOM 632 O ASN A 45 -10.188 5.553 -4.002 1.00 51.34 O ATOM 633 CB ASN A 45 -10.148 6.018 -7.385 1.00 4.24 C ATOM 634 CG ASN A 45 -11.092 7.139 -6.927 1.00 42.24 C ATOM 635 OD1 ASN A 45 -12.244 6.898 -6.584 1.00 11.24 O ATOM 636 ND2 ASN A 45 -10.600 8.369 -6.898 1.00 31.52 N ATOM 0 H ASN A 45 -7.356 4.611 -6.399 1.00 34.33 H new ATOM 0 HA ASN A 45 -8.673 6.247 -5.842 1.00 0.22 H new ATOM 0 HB2 ASN A 45 -9.491 6.402 -8.165 1.00 4.24 H new ATOM 0 HB3 ASN A 45 -10.737 5.216 -7.830 1.00 4.24 H new ATOM 0 HD21 ASN A 45 -11.184 9.144 -6.584 1.00 31.52 H new ATOM 0 HD22 ASN A 45 -9.638 8.540 -7.189 1.00 31.52 H new ATOM 643 N ARG A 46 -10.859 3.815 -5.295 1.00 53.45 N ATOM 644 CA ARG A 46 -11.818 3.259 -4.326 1.00 14.21 C ATOM 645 C ARG A 46 -11.136 2.863 -3.000 1.00 21.13 C ATOM 646 O ARG A 46 -10.069 2.251 -3.004 1.00 54.30 O ATOM 647 CB ARG A 46 -12.562 2.054 -4.958 1.00 74.22 C ATOM 648 CG ARG A 46 -13.494 2.445 -6.130 1.00 23.54 C ATOM 649 CD ARG A 46 -14.260 1.249 -6.714 1.00 41.55 C ATOM 650 NE ARG A 46 -15.281 1.680 -7.692 1.00 64.44 N ATOM 651 CZ ARG A 46 -16.079 0.858 -8.398 1.00 10.21 C ATOM 652 NH1 ARG A 46 -16.000 -0.462 -8.265 1.00 34.32 N ATOM 653 NH2 ARG A 46 -16.958 1.373 -9.245 1.00 75.53 N ATOM 0 H ARG A 46 -10.781 3.268 -6.152 1.00 53.45 H new ATOM 0 HA ARG A 46 -12.544 4.035 -4.082 1.00 14.21 H new ATOM 0 HB2 ARG A 46 -11.828 1.331 -5.314 1.00 74.22 H new ATOM 0 HB3 ARG A 46 -13.151 1.557 -4.187 1.00 74.22 H new ATOM 0 HG2 ARG A 46 -14.208 3.193 -5.785 1.00 23.54 H new ATOM 0 HG3 ARG A 46 -12.902 2.910 -6.918 1.00 23.54 H new ATOM 0 HD2 ARG A 46 -13.559 0.568 -7.196 1.00 41.55 H new ATOM 0 HD3 ARG A 46 -14.740 0.695 -5.907 1.00 41.55 H new ATOM 0 HE ARG A 46 -15.390 2.683 -7.844 1.00 64.44 H new ATOM 0 HH11 ARG A 46 -15.325 -0.870 -7.618 1.00 34.32 H new ATOM 0 HH12 ARG A 46 -16.614 -1.067 -8.810 1.00 34.32 H new ATOM 0 HH21 ARG A 46 -17.026 2.385 -9.358 1.00 75.53 H new ATOM 0 HH22 ARG A 46 -17.567 0.758 -9.785 1.00 75.53 H new ATOM 667 N GLY A 47 -11.774 3.235 -1.878 1.00 14.14 N ATOM 668 CA GLY A 47 -11.296 2.893 -0.525 1.00 1.24 C ATOM 669 C GLY A 47 -12.252 1.944 0.161 1.00 65.31 C ATOM 670 O GLY A 47 -12.372 1.921 1.393 1.00 1.32 O ATOM 0 H GLY A 47 -12.635 3.781 -1.882 1.00 14.14 H new ATOM 0 HA2 GLY A 47 -10.308 2.437 -0.588 1.00 1.24 H new ATOM 0 HA3 GLY A 47 -11.191 3.801 0.068 1.00 1.24 H new ATOM 674 N ASP A 48 -12.913 1.126 -0.675 1.00 13.23 N ATOM 675 CA ASP A 48 -13.986 0.206 -0.257 1.00 74.32 C ATOM 676 C ASP A 48 -13.408 -1.147 0.160 1.00 64.55 C ATOM 677 O ASP A 48 -14.018 -1.875 0.956 1.00 45.10 O ATOM 678 CB ASP A 48 -15.011 0.033 -1.401 1.00 30.02 C ATOM 679 CG ASP A 48 -15.673 1.357 -1.800 1.00 62.34 C ATOM 680 OD1 ASP A 48 -15.140 2.059 -2.687 1.00 72.04 O ATOM 681 OD2 ASP A 48 -16.712 1.719 -1.208 1.00 53.00 O ATOM 0 H ASP A 48 -12.715 1.084 -1.675 1.00 13.23 H new ATOM 0 HA ASP A 48 -14.495 0.634 0.606 1.00 74.32 H new ATOM 0 HB2 ASP A 48 -14.512 -0.397 -2.270 1.00 30.02 H new ATOM 0 HB3 ASP A 48 -15.780 -0.675 -1.092 1.00 30.02 H new ATOM 686 N VAL A 49 -12.222 -1.478 -0.384 1.00 54.30 N ATOM 687 CA VAL A 49 -11.420 -2.617 0.083 1.00 10.24 C ATOM 688 C VAL A 49 -10.580 -2.135 1.292 1.00 21.45 C ATOM 689 O VAL A 49 -9.346 -2.065 1.254 1.00 40.45 O ATOM 690 CB VAL A 49 -10.512 -3.207 -1.068 1.00 54.22 C ATOM 691 CG1 VAL A 49 -9.817 -4.513 -0.618 1.00 41.24 C ATOM 692 CG2 VAL A 49 -11.326 -3.432 -2.363 1.00 51.40 C ATOM 0 H VAL A 49 -11.797 -0.964 -1.156 1.00 54.30 H new ATOM 0 HA VAL A 49 -12.074 -3.434 0.387 1.00 10.24 H new ATOM 0 HB VAL A 49 -9.736 -2.473 -1.284 1.00 54.22 H new ATOM 0 HG11 VAL A 49 -9.199 -4.895 -1.431 1.00 41.24 H new ATOM 0 HG12 VAL A 49 -9.190 -4.311 0.250 1.00 41.24 H new ATOM 0 HG13 VAL A 49 -10.571 -5.255 -0.356 1.00 41.24 H new ATOM 0 HG21 VAL A 49 -10.674 -3.838 -3.136 1.00 51.40 H new ATOM 0 HG22 VAL A 49 -12.137 -4.134 -2.166 1.00 51.40 H new ATOM 0 HG23 VAL A 49 -11.742 -2.483 -2.701 1.00 51.40 H new ATOM 702 N GLU A 50 -11.302 -1.754 2.354 1.00 3.24 N ATOM 703 CA GLU A 50 -10.724 -1.175 3.574 1.00 63.12 C ATOM 704 C GLU A 50 -10.003 -2.247 4.413 1.00 73.44 C ATOM 705 O GLU A 50 -9.155 -1.926 5.251 1.00 20.01 O ATOM 706 CB GLU A 50 -11.824 -0.451 4.380 1.00 62.24 C ATOM 707 CG GLU A 50 -13.030 -1.331 4.768 1.00 32.12 C ATOM 708 CD GLU A 50 -14.171 -0.541 5.422 1.00 42.11 C ATOM 709 OE1 GLU A 50 -14.891 0.178 4.695 1.00 71.31 O ATOM 710 OE2 GLU A 50 -14.350 -0.625 6.656 1.00 12.44 O ATOM 0 H GLU A 50 -12.318 -1.840 2.390 1.00 3.24 H new ATOM 0 HA GLU A 50 -9.969 -0.440 3.295 1.00 63.12 H new ATOM 0 HB2 GLU A 50 -11.381 -0.046 5.290 1.00 62.24 H new ATOM 0 HB3 GLU A 50 -12.184 0.396 3.796 1.00 62.24 H new ATOM 0 HG2 GLU A 50 -13.408 -1.831 3.876 1.00 32.12 H new ATOM 0 HG3 GLU A 50 -12.697 -2.110 5.454 1.00 32.12 H new ATOM 717 N GLU A 51 -10.361 -3.517 4.162 1.00 43.21 N ATOM 718 CA GLU A 51 -9.667 -4.698 4.699 1.00 63.13 C ATOM 719 C GLU A 51 -8.167 -4.702 4.289 1.00 33.32 C ATOM 720 O GLU A 51 -7.304 -5.113 5.070 1.00 12.14 O ATOM 721 CB GLU A 51 -10.392 -5.970 4.173 1.00 73.25 C ATOM 722 CG GLU A 51 -9.888 -7.323 4.732 1.00 64.44 C ATOM 723 CD GLU A 51 -10.228 -7.547 6.216 1.00 51.44 C ATOM 724 OE1 GLU A 51 -9.431 -7.161 7.087 1.00 52.44 O ATOM 725 OE2 GLU A 51 -11.301 -8.117 6.523 1.00 62.52 O ATOM 0 H GLU A 51 -11.156 -3.756 3.569 1.00 43.21 H new ATOM 0 HA GLU A 51 -9.697 -4.678 5.788 1.00 63.13 H new ATOM 0 HB2 GLU A 51 -11.454 -5.879 4.402 1.00 73.25 H new ATOM 0 HB3 GLU A 51 -10.301 -5.992 3.087 1.00 73.25 H new ATOM 0 HG2 GLU A 51 -10.320 -8.132 4.144 1.00 64.44 H new ATOM 0 HG3 GLU A 51 -8.807 -7.378 4.604 1.00 64.44 H new ATOM 732 N SER A 52 -7.874 -4.207 3.064 1.00 25.34 N ATOM 733 CA SER A 52 -6.498 -4.142 2.506 1.00 30.11 C ATOM 734 C SER A 52 -5.946 -2.696 2.505 1.00 62.31 C ATOM 735 O SER A 52 -4.876 -2.440 1.933 1.00 71.04 O ATOM 736 CB SER A 52 -6.498 -4.720 1.064 1.00 5.15 C ATOM 737 OG SER A 52 -5.193 -4.770 0.506 1.00 23.23 O ATOM 0 H SER A 52 -8.585 -3.840 2.431 1.00 25.34 H new ATOM 0 HA SER A 52 -5.844 -4.738 3.142 1.00 30.11 H new ATOM 0 HB2 SER A 52 -6.925 -5.723 1.076 1.00 5.15 H new ATOM 0 HB3 SER A 52 -7.139 -4.109 0.429 1.00 5.15 H new ATOM 0 HG SER A 52 -4.637 -4.071 0.910 1.00 23.23 H new ATOM 743 N MET A 53 -6.675 -1.764 3.150 1.00 55.14 N ATOM 744 CA MET A 53 -6.328 -0.329 3.148 1.00 11.23 C ATOM 745 C MET A 53 -5.020 -0.092 3.936 1.00 4.20 C ATOM 746 O MET A 53 -5.009 -0.116 5.172 1.00 63.12 O ATOM 747 CB MET A 53 -7.486 0.501 3.776 1.00 12.25 C ATOM 748 CG MET A 53 -7.488 2.009 3.464 1.00 24.25 C ATOM 749 SD MET A 53 -8.290 2.404 1.882 1.00 34.51 S ATOM 750 CE MET A 53 -6.943 2.405 0.701 1.00 45.20 C ATOM 0 H MET A 53 -7.516 -1.983 3.684 1.00 55.14 H new ATOM 0 HA MET A 53 -6.179 -0.007 2.117 1.00 11.23 H new ATOM 0 HB2 MET A 53 -8.432 0.080 3.437 1.00 12.25 H new ATOM 0 HB3 MET A 53 -7.450 0.375 4.858 1.00 12.25 H new ATOM 0 HG2 MET A 53 -7.999 2.540 4.267 1.00 24.25 H new ATOM 0 HG3 MET A 53 -6.460 2.372 3.445 1.00 24.25 H new ATOM 0 HE1 MET A 53 -7.181 3.079 -0.122 1.00 45.20 H new ATOM 0 HE2 MET A 53 -6.029 2.741 1.192 1.00 45.20 H new ATOM 0 HE3 MET A 53 -6.798 1.396 0.314 1.00 45.20 H new ATOM 760 N LEU A 54 -3.927 0.101 3.191 1.00 64.21 N ATOM 761 CA LEU A 54 -2.599 0.406 3.734 1.00 73.52 C ATOM 762 C LEU A 54 -2.422 1.936 3.797 1.00 33.35 C ATOM 763 O LEU A 54 -2.547 2.617 2.779 1.00 60.31 O ATOM 764 CB LEU A 54 -1.502 -0.237 2.832 1.00 11.44 C ATOM 765 CG LEU A 54 -1.564 -1.781 2.630 1.00 15.42 C ATOM 766 CD1 LEU A 54 -0.384 -2.258 1.758 1.00 64.42 C ATOM 767 CD2 LEU A 54 -1.606 -2.520 3.977 1.00 21.03 C ATOM 0 H LEU A 54 -3.941 0.049 2.172 1.00 64.21 H new ATOM 0 HA LEU A 54 -2.503 -0.006 4.739 1.00 73.52 H new ATOM 0 HB2 LEU A 54 -1.552 0.235 1.851 1.00 11.44 H new ATOM 0 HB3 LEU A 54 -0.528 0.010 3.255 1.00 11.44 H new ATOM 0 HG LEU A 54 -2.489 -2.020 2.105 1.00 15.42 H new ATOM 0 HD11 LEU A 54 -0.442 -3.338 1.627 1.00 64.42 H new ATOM 0 HD12 LEU A 54 -0.431 -1.771 0.784 1.00 64.42 H new ATOM 0 HD13 LEU A 54 0.556 -2.002 2.246 1.00 64.42 H new ATOM 0 HD21 LEU A 54 -1.649 -3.595 3.801 1.00 21.03 H new ATOM 0 HD22 LEU A 54 -0.710 -2.282 4.551 1.00 21.03 H new ATOM 0 HD23 LEU A 54 -2.489 -2.208 4.536 1.00 21.03 H new ATOM 779 N LEU A 55 -2.148 2.468 4.994 1.00 50.13 N ATOM 780 CA LEU A 55 -2.015 3.921 5.223 1.00 53.35 C ATOM 781 C LEU A 55 -0.538 4.226 5.550 1.00 23.02 C ATOM 782 O LEU A 55 -0.020 3.743 6.558 1.00 32.31 O ATOM 783 CB LEU A 55 -2.990 4.342 6.386 1.00 74.12 C ATOM 784 CG LEU A 55 -3.317 5.870 6.568 1.00 64.45 C ATOM 785 CD1 LEU A 55 -2.181 6.661 7.240 1.00 14.42 C ATOM 786 CD2 LEU A 55 -3.711 6.509 5.225 1.00 70.44 C ATOM 0 H LEU A 55 -2.011 1.907 5.835 1.00 50.13 H new ATOM 0 HA LEU A 55 -2.290 4.497 4.340 1.00 53.35 H new ATOM 0 HB2 LEU A 55 -3.933 3.816 6.237 1.00 74.12 H new ATOM 0 HB3 LEU A 55 -2.567 3.979 7.323 1.00 74.12 H new ATOM 0 HG LEU A 55 -4.167 5.922 7.248 1.00 64.45 H new ATOM 0 HD11 LEU A 55 -2.472 7.707 7.335 1.00 14.42 H new ATOM 0 HD12 LEU A 55 -1.986 6.248 8.230 1.00 14.42 H new ATOM 0 HD13 LEU A 55 -1.279 6.589 6.632 1.00 14.42 H new ATOM 0 HD21 LEU A 55 -3.933 7.566 5.376 1.00 70.44 H new ATOM 0 HD22 LEU A 55 -2.887 6.408 4.519 1.00 70.44 H new ATOM 0 HD23 LEU A 55 -4.593 6.006 4.828 1.00 70.44 H new ATOM 798 N CYS A 56 0.136 5.006 4.682 1.00 13.23 N ATOM 799 CA CYS A 56 1.511 5.473 4.907 1.00 13.44 C ATOM 800 C CYS A 56 1.488 6.550 6.003 1.00 65.43 C ATOM 801 O CYS A 56 1.365 7.747 5.713 1.00 40.11 O ATOM 802 CB CYS A 56 2.105 6.025 3.587 1.00 15.11 C ATOM 803 SG CYS A 56 3.833 6.591 3.678 1.00 43.20 S ATOM 0 H CYS A 56 -0.264 5.329 3.801 1.00 13.23 H new ATOM 0 HA CYS A 56 2.144 4.648 5.233 1.00 13.44 H new ATOM 0 HB2 CYS A 56 2.036 5.248 2.825 1.00 15.11 H new ATOM 0 HB3 CYS A 56 1.486 6.857 3.251 1.00 15.11 H new ATOM 0 HG CYS A 56 3.859 7.872 3.897 1.00 43.20 H new ATOM 808 N ASP A 57 1.494 6.088 7.273 1.00 2.22 N ATOM 809 CA ASP A 57 1.438 6.965 8.461 1.00 21.44 C ATOM 810 C ASP A 57 2.680 7.873 8.525 1.00 32.23 C ATOM 811 O ASP A 57 3.765 7.445 8.940 1.00 21.34 O ATOM 812 CB ASP A 57 1.298 6.137 9.762 1.00 74.11 C ATOM 813 CG ASP A 57 1.235 7.001 11.040 1.00 65.10 C ATOM 814 OD1 ASP A 57 0.260 7.759 11.208 1.00 3.13 O ATOM 815 OD2 ASP A 57 2.154 6.927 11.884 1.00 2.32 O ATOM 0 H ASP A 57 1.538 5.095 7.502 1.00 2.22 H new ATOM 0 HA ASP A 57 0.554 7.596 8.370 1.00 21.44 H new ATOM 0 HB2 ASP A 57 0.396 5.528 9.700 1.00 74.11 H new ATOM 0 HB3 ASP A 57 2.141 5.451 9.839 1.00 74.11 H new ATOM 820 N GLY A 58 2.490 9.112 8.079 1.00 65.11 N ATOM 821 CA GLY A 58 3.555 10.096 7.942 1.00 25.14 C ATOM 822 C GLY A 58 3.234 11.075 6.814 1.00 65.51 C ATOM 823 O GLY A 58 3.610 12.244 6.867 1.00 72.33 O ATOM 0 H GLY A 58 1.575 9.464 7.798 1.00 65.11 H new ATOM 0 HA2 GLY A 58 3.680 10.639 8.879 1.00 25.14 H new ATOM 0 HA3 GLY A 58 4.500 9.593 7.737 1.00 25.14 H new ATOM 827 N CYS A 59 2.518 10.563 5.789 1.00 32.21 N ATOM 828 CA CYS A 59 2.157 11.326 4.570 1.00 40.13 C ATOM 829 C CYS A 59 0.785 10.901 3.994 1.00 74.12 C ATOM 830 O CYS A 59 0.435 11.311 2.875 1.00 34.13 O ATOM 831 CB CYS A 59 3.289 11.133 3.537 1.00 20.00 C ATOM 832 SG CYS A 59 3.870 9.413 3.457 1.00 0.22 S ATOM 0 H CYS A 59 2.172 9.604 5.782 1.00 32.21 H new ATOM 0 HA CYS A 59 2.053 12.381 4.823 1.00 40.13 H new ATOM 0 HB2 CYS A 59 2.935 11.440 2.553 1.00 20.00 H new ATOM 0 HB3 CYS A 59 4.125 11.784 3.792 1.00 20.00 H new ATOM 0 HG CYS A 59 4.948 9.352 2.732 1.00 0.22 H new ATOM 837 N ASP A 60 0.024 10.091 4.771 1.00 44.15 N ATOM 838 CA ASP A 60 -1.396 9.712 4.488 1.00 2.53 C ATOM 839 C ASP A 60 -1.611 8.954 3.163 1.00 42.12 C ATOM 840 O ASP A 60 -2.769 8.818 2.739 1.00 41.53 O ATOM 841 CB ASP A 60 -2.345 10.961 4.531 1.00 64.41 C ATOM 842 CG ASP A 60 -2.352 11.688 5.883 1.00 54.05 C ATOM 843 OD1 ASP A 60 -2.932 11.151 6.847 1.00 41.02 O ATOM 844 OD2 ASP A 60 -1.799 12.807 5.992 1.00 42.42 O ATOM 0 H ASP A 60 0.380 9.671 5.630 1.00 44.15 H new ATOM 0 HA ASP A 60 -1.651 9.018 5.289 1.00 2.53 H new ATOM 0 HB2 ASP A 60 -2.042 11.662 3.754 1.00 64.41 H new ATOM 0 HB3 ASP A 60 -3.360 10.642 4.295 1.00 64.41 H new ATOM 849 N ASP A 61 -0.524 8.439 2.536 1.00 72.42 N ATOM 850 CA ASP A 61 -0.624 7.759 1.228 1.00 62.41 C ATOM 851 C ASP A 61 -1.419 6.448 1.363 1.00 44.51 C ATOM 852 O ASP A 61 -0.896 5.435 1.855 1.00 41.22 O ATOM 853 CB ASP A 61 0.769 7.479 0.597 1.00 14.14 C ATOM 854 CG ASP A 61 1.640 8.723 0.419 1.00 21.34 C ATOM 855 OD1 ASP A 61 1.194 9.677 -0.282 1.00 12.34 O ATOM 856 OD2 ASP A 61 2.789 8.738 0.969 1.00 24.23 O ATOM 0 H ASP A 61 0.422 8.483 2.914 1.00 72.42 H new ATOM 0 HA ASP A 61 -1.153 8.436 0.557 1.00 62.41 H new ATOM 0 HB2 ASP A 61 1.302 6.763 1.223 1.00 14.14 H new ATOM 0 HB3 ASP A 61 0.626 7.007 -0.375 1.00 14.14 H new ATOM 861 N SER A 62 -2.707 6.511 0.992 1.00 74.45 N ATOM 862 CA SER A 62 -3.608 5.366 1.039 1.00 63.11 C ATOM 863 C SER A 62 -3.433 4.523 -0.234 1.00 53.24 C ATOM 864 O SER A 62 -3.453 5.051 -1.346 1.00 22.35 O ATOM 865 CB SER A 62 -5.055 5.875 1.193 1.00 44.44 C ATOM 866 OG SER A 62 -5.170 6.772 2.299 1.00 12.52 O ATOM 0 H SER A 62 -3.148 7.365 0.650 1.00 74.45 H new ATOM 0 HA SER A 62 -3.376 4.729 1.893 1.00 63.11 H new ATOM 0 HB2 SER A 62 -5.366 6.379 0.278 1.00 44.44 H new ATOM 0 HB3 SER A 62 -5.728 5.029 1.335 1.00 44.44 H new ATOM 0 HG SER A 62 -5.977 7.319 2.194 1.00 12.52 H new ATOM 872 N TYR A 63 -3.190 3.227 -0.042 1.00 52.50 N ATOM 873 CA TYR A 63 -3.039 2.241 -1.121 1.00 22.24 C ATOM 874 C TYR A 63 -3.670 0.917 -0.670 1.00 44.31 C ATOM 875 O TYR A 63 -4.147 0.796 0.452 1.00 3.52 O ATOM 876 CB TYR A 63 -1.542 1.998 -1.454 1.00 41.23 C ATOM 877 CG TYR A 63 -0.806 3.166 -2.127 1.00 52.20 C ATOM 878 CD1 TYR A 63 -0.863 3.349 -3.512 1.00 35.20 C ATOM 879 CD2 TYR A 63 -0.027 4.060 -1.387 1.00 50.52 C ATOM 880 CE1 TYR A 63 -0.188 4.390 -4.122 1.00 73.10 C ATOM 881 CE2 TYR A 63 0.647 5.095 -2.000 1.00 32.22 C ATOM 882 CZ TYR A 63 0.571 5.254 -3.362 1.00 65.24 C ATOM 883 OH TYR A 63 1.244 6.293 -3.972 1.00 62.24 O ATOM 0 H TYR A 63 -3.090 2.820 0.888 1.00 52.50 H new ATOM 0 HA TYR A 63 -3.533 2.623 -2.014 1.00 22.24 H new ATOM 0 HB2 TYR A 63 -1.020 1.749 -0.530 1.00 41.23 H new ATOM 0 HB3 TYR A 63 -1.471 1.126 -2.105 1.00 41.23 H new ATOM 0 HD1 TYR A 63 -1.444 2.666 -4.115 1.00 35.20 H new ATOM 0 HD2 TYR A 63 0.048 3.938 -0.317 1.00 50.52 H new ATOM 0 HE1 TYR A 63 -0.255 4.526 -5.191 1.00 73.10 H new ATOM 0 HE2 TYR A 63 1.235 5.781 -1.409 1.00 32.22 H new ATOM 0 HH TYR A 63 1.731 6.809 -3.296 1.00 62.24 H new ATOM 893 N HIS A 64 -3.697 -0.056 -1.580 1.00 44.15 N ATOM 894 CA HIS A 64 -3.971 -1.466 -1.239 1.00 1.34 C ATOM 895 C HIS A 64 -2.717 -2.291 -1.487 1.00 24.45 C ATOM 896 O HIS A 64 -1.792 -1.825 -2.159 1.00 4.40 O ATOM 897 CB HIS A 64 -5.140 -2.022 -2.069 1.00 33.42 C ATOM 898 CG HIS A 64 -6.422 -1.264 -1.862 1.00 12.40 C ATOM 899 ND1 HIS A 64 -6.986 -0.495 -2.851 1.00 71.42 N ATOM 900 CD2 HIS A 64 -7.206 -1.217 -0.768 1.00 21.32 C ATOM 901 CE1 HIS A 64 -8.093 -0.013 -2.325 1.00 74.35 C ATOM 902 NE2 HIS A 64 -8.269 -0.419 -1.068 1.00 63.54 N ATOM 0 H HIS A 64 -3.531 0.102 -2.574 1.00 44.15 H new ATOM 0 HA HIS A 64 -4.252 -1.524 -0.187 1.00 1.34 H new ATOM 0 HB2 HIS A 64 -4.874 -1.993 -3.126 1.00 33.42 H new ATOM 0 HB3 HIS A 64 -5.297 -3.069 -1.809 1.00 33.42 H new ATOM 0 HD1 HIS A 64 -6.625 -0.332 -3.791 1.00 71.42 H new ATOM 0 HD2 HIS A 64 -7.026 -1.718 0.172 1.00 21.32 H new ATOM 0 HE1 HIS A 64 -8.778 0.635 -2.851 1.00 74.35 H new ATOM 910 N THR A 65 -2.710 -3.521 -0.958 1.00 3.05 N ATOM 911 CA THR A 65 -1.597 -4.472 -1.127 1.00 72.15 C ATOM 912 C THR A 65 -1.320 -4.741 -2.623 1.00 54.11 C ATOM 913 O THR A 65 -0.180 -4.650 -3.092 1.00 4.22 O ATOM 914 CB THR A 65 -1.920 -5.818 -0.392 1.00 62.00 C ATOM 915 OG1 THR A 65 -3.172 -6.358 -0.864 1.00 40.53 O ATOM 916 CG2 THR A 65 -1.973 -5.649 1.140 1.00 11.11 C ATOM 0 H THR A 65 -3.479 -3.889 -0.398 1.00 3.05 H new ATOM 0 HA THR A 65 -0.703 -4.029 -0.687 1.00 72.15 H new ATOM 0 HB THR A 65 -1.110 -6.510 -0.622 1.00 62.00 H new ATOM 0 HG1 THR A 65 -3.915 -5.875 -0.446 1.00 40.53 H new ATOM 0 HG21 THR A 65 -2.200 -6.609 1.604 1.00 11.11 H new ATOM 0 HG22 THR A 65 -1.009 -5.291 1.500 1.00 11.11 H new ATOM 0 HG23 THR A 65 -2.748 -4.928 1.400 1.00 11.11 H new ATOM 924 N PHE A 66 -2.409 -4.991 -3.360 1.00 51.05 N ATOM 925 CA PHE A 66 -2.389 -5.356 -4.789 1.00 50.54 C ATOM 926 C PHE A 66 -2.245 -4.132 -5.730 1.00 35.22 C ATOM 927 O PHE A 66 -2.129 -4.319 -6.948 1.00 45.32 O ATOM 928 CB PHE A 66 -3.679 -6.166 -5.141 1.00 33.51 C ATOM 929 CG PHE A 66 -5.013 -5.494 -4.748 1.00 45.10 C ATOM 930 CD1 PHE A 66 -5.681 -4.634 -5.625 1.00 42.33 C ATOM 931 CD2 PHE A 66 -5.600 -5.733 -3.501 1.00 3.51 C ATOM 932 CE1 PHE A 66 -6.880 -4.039 -5.270 1.00 0.11 C ATOM 933 CE2 PHE A 66 -6.798 -5.139 -3.149 1.00 11.21 C ATOM 934 CZ PHE A 66 -7.436 -4.293 -4.031 1.00 75.22 C ATOM 0 H PHE A 66 -3.352 -4.945 -2.974 1.00 51.05 H new ATOM 0 HA PHE A 66 -1.504 -5.971 -4.951 1.00 50.54 H new ATOM 0 HB2 PHE A 66 -3.688 -6.352 -6.215 1.00 33.51 H new ATOM 0 HB3 PHE A 66 -3.623 -7.137 -4.650 1.00 33.51 H new ATOM 0 HD1 PHE A 66 -5.255 -4.430 -6.596 1.00 42.33 H new ATOM 0 HD2 PHE A 66 -5.109 -6.393 -2.801 1.00 3.51 H new ATOM 0 HE1 PHE A 66 -7.380 -3.377 -5.961 1.00 0.11 H new ATOM 0 HE2 PHE A 66 -7.235 -5.338 -2.181 1.00 11.21 H new ATOM 0 HZ PHE A 66 -8.371 -3.829 -3.753 1.00 75.22 H new ATOM 944 N CYS A 67 -2.243 -2.893 -5.181 1.00 22.51 N ATOM 945 CA CYS A 67 -2.212 -1.658 -6.002 1.00 73.23 C ATOM 946 C CYS A 67 -0.793 -1.335 -6.527 1.00 31.43 C ATOM 947 O CYS A 67 -0.624 -1.089 -7.726 1.00 44.01 O ATOM 948 CB CYS A 67 -2.797 -0.459 -5.202 1.00 2.33 C ATOM 949 SG CYS A 67 -4.599 -0.563 -4.908 1.00 12.23 S ATOM 0 H CYS A 67 -2.262 -2.723 -4.176 1.00 22.51 H new ATOM 0 HA CYS A 67 -2.837 -1.835 -6.877 1.00 73.23 H new ATOM 0 HB2 CYS A 67 -2.286 -0.394 -4.241 1.00 2.33 H new ATOM 0 HB3 CYS A 67 -2.581 0.463 -5.741 1.00 2.33 H new ATOM 0 HG CYS A 67 -4.951 0.344 -4.046 1.00 12.23 H new ATOM 954 N LEU A 68 0.205 -1.328 -5.621 1.00 62.24 N ATOM 955 CA LEU A 68 1.590 -0.899 -5.962 1.00 61.41 C ATOM 956 C LEU A 68 2.329 -1.905 -6.868 1.00 20.53 C ATOM 957 O LEU A 68 1.818 -2.982 -7.191 1.00 71.53 O ATOM 958 CB LEU A 68 2.453 -0.618 -4.693 1.00 44.12 C ATOM 959 CG LEU A 68 1.859 0.393 -3.643 1.00 64.21 C ATOM 960 CD1 LEU A 68 0.994 -0.335 -2.598 1.00 32.24 C ATOM 961 CD2 LEU A 68 2.962 1.239 -2.969 1.00 45.50 C ATOM 0 H LEU A 68 0.086 -1.612 -4.649 1.00 62.24 H new ATOM 0 HA LEU A 68 1.465 0.030 -6.518 1.00 61.41 H new ATOM 0 HB2 LEU A 68 2.633 -1.567 -4.187 1.00 44.12 H new ATOM 0 HB3 LEU A 68 3.423 -0.241 -5.018 1.00 44.12 H new ATOM 0 HG LEU A 68 1.215 1.083 -4.188 1.00 64.21 H new ATOM 0 HD11 LEU A 68 0.597 0.389 -1.886 1.00 32.24 H new ATOM 0 HD12 LEU A 68 0.169 -0.842 -3.098 1.00 32.24 H new ATOM 0 HD13 LEU A 68 1.603 -1.068 -2.069 1.00 32.24 H new ATOM 0 HD21 LEU A 68 2.509 1.923 -2.252 1.00 45.50 H new ATOM 0 HD22 LEU A 68 3.660 0.581 -2.451 1.00 45.50 H new ATOM 0 HD23 LEU A 68 3.497 1.811 -3.728 1.00 45.50 H new ATOM 973 N LEU A 69 3.535 -1.500 -7.292 1.00 3.30 N ATOM 974 CA LEU A 69 4.493 -2.346 -8.012 1.00 15.14 C ATOM 975 C LEU A 69 5.855 -2.260 -7.275 1.00 11.45 C ATOM 976 O LEU A 69 6.474 -1.188 -7.288 1.00 24.52 O ATOM 977 CB LEU A 69 4.619 -1.892 -9.492 1.00 4.32 C ATOM 978 CG LEU A 69 5.661 -2.663 -10.372 1.00 73.04 C ATOM 979 CD1 LEU A 69 5.319 -4.163 -10.474 1.00 51.24 C ATOM 980 CD2 LEU A 69 5.796 -2.015 -11.771 1.00 71.31 C ATOM 0 H LEU A 69 3.878 -0.552 -7.139 1.00 3.30 H new ATOM 0 HA LEU A 69 4.150 -3.381 -8.027 1.00 15.14 H new ATOM 0 HB2 LEU A 69 3.640 -1.985 -9.962 1.00 4.32 H new ATOM 0 HB3 LEU A 69 4.879 -0.834 -9.503 1.00 4.32 H new ATOM 0 HG LEU A 69 6.629 -2.588 -9.877 1.00 73.04 H new ATOM 0 HD11 LEU A 69 6.064 -4.665 -11.092 1.00 51.24 H new ATOM 0 HD12 LEU A 69 5.317 -4.604 -9.477 1.00 51.24 H new ATOM 0 HD13 LEU A 69 4.334 -4.282 -10.925 1.00 51.24 H new ATOM 0 HD21 LEU A 69 6.526 -2.570 -12.360 1.00 71.31 H new ATOM 0 HD22 LEU A 69 4.830 -2.035 -12.276 1.00 71.31 H new ATOM 0 HD23 LEU A 69 6.127 -0.982 -11.663 1.00 71.31 H new ATOM 992 N PRO A 70 6.365 -3.357 -6.613 1.00 11.43 N ATOM 993 CA PRO A 70 5.760 -4.723 -6.589 1.00 22.31 C ATOM 994 C PRO A 70 4.486 -4.820 -5.692 1.00 51.10 C ATOM 995 O PRO A 70 4.478 -4.276 -4.576 1.00 23.15 O ATOM 996 CB PRO A 70 6.917 -5.620 -6.037 1.00 44.32 C ATOM 997 CG PRO A 70 8.139 -4.738 -5.997 1.00 54.02 C ATOM 998 CD PRO A 70 7.615 -3.334 -5.819 1.00 24.33 C ATOM 0 HA PRO A 70 5.405 -5.024 -7.574 1.00 22.31 H new ATOM 0 HB2 PRO A 70 6.677 -6.000 -5.044 1.00 44.32 H new ATOM 0 HB3 PRO A 70 7.081 -6.486 -6.679 1.00 44.32 H new ATOM 0 HG2 PRO A 70 8.799 -5.018 -5.176 1.00 54.02 H new ATOM 0 HG3 PRO A 70 8.718 -4.827 -6.916 1.00 54.02 H new ATOM 0 HD2 PRO A 70 7.426 -3.101 -4.771 1.00 24.33 H new ATOM 0 HD3 PRO A 70 8.318 -2.588 -6.190 1.00 24.33 H new ATOM 1006 N PRO A 71 3.387 -5.496 -6.181 1.00 32.43 N ATOM 1007 CA PRO A 71 2.150 -5.694 -5.385 1.00 33.13 C ATOM 1008 C PRO A 71 2.381 -6.700 -4.235 1.00 44.34 C ATOM 1009 O PRO A 71 2.800 -7.844 -4.472 1.00 62.12 O ATOM 1010 CB PRO A 71 1.126 -6.214 -6.430 1.00 1.52 C ATOM 1011 CG PRO A 71 1.960 -6.868 -7.497 1.00 33.03 C ATOM 1012 CD PRO A 71 3.262 -6.097 -7.545 1.00 43.01 C ATOM 0 HA PRO A 71 1.806 -4.786 -4.890 1.00 33.13 H new ATOM 0 HB2 PRO A 71 0.430 -6.924 -5.982 1.00 1.52 H new ATOM 0 HB3 PRO A 71 0.530 -5.398 -6.839 1.00 1.52 H new ATOM 0 HG2 PRO A 71 2.137 -7.918 -7.264 1.00 33.03 H new ATOM 0 HG3 PRO A 71 1.453 -6.837 -8.461 1.00 33.03 H new ATOM 0 HD2 PRO A 71 4.104 -6.752 -7.770 1.00 43.01 H new ATOM 0 HD3 PRO A 71 3.241 -5.329 -8.318 1.00 43.01 H new ATOM 1020 N LEU A 72 2.132 -6.245 -2.998 1.00 50.23 N ATOM 1021 CA LEU A 72 2.361 -7.016 -1.769 1.00 14.12 C ATOM 1022 C LEU A 72 1.338 -8.160 -1.634 1.00 74.10 C ATOM 1023 O LEU A 72 0.268 -7.983 -1.048 1.00 60.35 O ATOM 1024 CB LEU A 72 2.283 -6.068 -0.529 1.00 43.34 C ATOM 1025 CG LEU A 72 3.196 -4.804 -0.569 1.00 0.42 C ATOM 1026 CD1 LEU A 72 2.974 -3.923 0.679 1.00 23.35 C ATOM 1027 CD2 LEU A 72 4.683 -5.186 -0.737 1.00 74.41 C ATOM 0 H LEU A 72 1.759 -5.312 -2.822 1.00 50.23 H new ATOM 0 HA LEU A 72 3.355 -7.460 -1.820 1.00 14.12 H new ATOM 0 HB2 LEU A 72 1.250 -5.741 -0.413 1.00 43.34 H new ATOM 0 HB3 LEU A 72 2.536 -6.645 0.360 1.00 43.34 H new ATOM 0 HG LEU A 72 2.914 -4.217 -1.443 1.00 0.42 H new ATOM 0 HD11 LEU A 72 3.622 -3.048 0.627 1.00 23.35 H new ATOM 0 HD12 LEU A 72 1.933 -3.602 0.717 1.00 23.35 H new ATOM 0 HD13 LEU A 72 3.210 -4.496 1.576 1.00 23.35 H new ATOM 0 HD21 LEU A 72 5.291 -4.281 -0.761 1.00 74.41 H new ATOM 0 HD22 LEU A 72 4.995 -5.811 0.100 1.00 74.41 H new ATOM 0 HD23 LEU A 72 4.814 -5.736 -1.669 1.00 74.41 H new ATOM 1039 N THR A 73 1.661 -9.327 -2.204 1.00 73.24 N ATOM 1040 CA THR A 73 0.817 -10.523 -2.079 1.00 64.11 C ATOM 1041 C THR A 73 0.887 -11.041 -0.629 1.00 24.11 C ATOM 1042 O THR A 73 -0.119 -11.487 -0.060 1.00 62.24 O ATOM 1043 CB THR A 73 1.239 -11.633 -3.090 1.00 21.42 C ATOM 1044 OG1 THR A 73 2.626 -11.971 -2.897 1.00 14.54 O ATOM 1045 CG2 THR A 73 1.013 -11.197 -4.552 1.00 13.11 C ATOM 0 H THR A 73 2.505 -9.469 -2.759 1.00 73.24 H new ATOM 0 HA THR A 73 -0.212 -10.253 -2.319 1.00 64.11 H new ATOM 0 HB THR A 73 0.613 -12.505 -2.900 1.00 21.42 H new ATOM 0 HG1 THR A 73 2.884 -12.670 -3.534 1.00 14.54 H new ATOM 0 HG21 THR A 73 1.320 -12.000 -5.223 1.00 13.11 H new ATOM 0 HG22 THR A 73 -0.044 -10.979 -4.707 1.00 13.11 H new ATOM 0 HG23 THR A 73 1.603 -10.304 -4.761 1.00 13.11 H new ATOM 1053 N SER A 74 2.088 -10.943 -0.041 1.00 40.44 N ATOM 1054 CA SER A 74 2.307 -11.158 1.391 1.00 1.21 C ATOM 1055 C SER A 74 1.994 -9.858 2.148 1.00 23.33 C ATOM 1056 O SER A 74 2.480 -8.781 1.775 1.00 62.25 O ATOM 1057 CB SER A 74 3.756 -11.615 1.648 1.00 75.41 C ATOM 1058 OG SER A 74 4.691 -10.759 1.021 1.00 74.03 O ATOM 0 H SER A 74 2.939 -10.710 -0.552 1.00 40.44 H new ATOM 0 HA SER A 74 1.644 -11.945 1.751 1.00 1.21 H new ATOM 0 HB2 SER A 74 3.946 -11.638 2.721 1.00 75.41 H new ATOM 0 HB3 SER A 74 3.888 -12.632 1.279 1.00 75.41 H new ATOM 0 HG SER A 74 4.348 -9.841 1.025 1.00 74.03 H new ATOM 1064 N ILE A 75 1.136 -9.978 3.168 1.00 3.50 N ATOM 1065 CA ILE A 75 0.716 -8.865 4.040 1.00 75.41 C ATOM 1066 C ILE A 75 1.929 -8.211 4.749 1.00 51.01 C ATOM 1067 O ILE A 75 2.748 -8.932 5.330 1.00 33.42 O ATOM 1068 CB ILE A 75 -0.335 -9.378 5.106 1.00 53.02 C ATOM 1069 CG1 ILE A 75 -1.580 -9.995 4.386 1.00 62.15 C ATOM 1070 CG2 ILE A 75 -0.756 -8.262 6.107 1.00 64.35 C ATOM 1071 CD1 ILE A 75 -2.341 -9.028 3.494 1.00 24.55 C ATOM 0 H ILE A 75 0.704 -10.867 3.419 1.00 3.50 H new ATOM 0 HA ILE A 75 0.249 -8.104 3.415 1.00 75.41 H new ATOM 0 HB ILE A 75 0.148 -10.156 5.697 1.00 53.02 H new ATOM 0 HG12 ILE A 75 -1.252 -10.842 3.784 1.00 62.15 H new ATOM 0 HG13 ILE A 75 -2.262 -10.386 5.141 1.00 62.15 H new ATOM 0 HG21 ILE A 75 -1.478 -8.664 6.818 1.00 64.35 H new ATOM 0 HG22 ILE A 75 0.122 -7.905 6.645 1.00 64.35 H new ATOM 0 HG23 ILE A 75 -1.208 -7.434 5.560 1.00 64.35 H new ATOM 0 HD11 ILE A 75 -3.186 -9.543 3.037 1.00 24.55 H new ATOM 0 HD12 ILE A 75 -2.705 -8.192 4.091 1.00 24.55 H new ATOM 0 HD13 ILE A 75 -1.678 -8.655 2.713 1.00 24.55 H new ATOM 1083 N PRO A 76 2.064 -6.839 4.703 1.00 14.22 N ATOM 1084 CA PRO A 76 3.166 -6.115 5.394 1.00 65.24 C ATOM 1085 C PRO A 76 3.074 -6.220 6.941 1.00 70.43 C ATOM 1086 O PRO A 76 2.145 -6.825 7.490 1.00 12.41 O ATOM 1087 CB PRO A 76 2.997 -4.652 4.898 1.00 72.12 C ATOM 1088 CG PRO A 76 1.549 -4.540 4.529 1.00 31.44 C ATOM 1089 CD PRO A 76 1.180 -5.892 3.954 1.00 65.54 C ATOM 0 HA PRO A 76 4.146 -6.533 5.165 1.00 65.24 H new ATOM 0 HB2 PRO A 76 3.264 -3.937 5.676 1.00 72.12 H new ATOM 0 HB3 PRO A 76 3.641 -4.447 4.043 1.00 72.12 H new ATOM 0 HG2 PRO A 76 0.938 -4.302 5.400 1.00 31.44 H new ATOM 0 HG3 PRO A 76 1.389 -3.745 3.801 1.00 31.44 H new ATOM 0 HD2 PRO A 76 0.125 -6.120 4.108 1.00 65.54 H new ATOM 0 HD3 PRO A 76 1.362 -5.936 2.880 1.00 65.54 H new ATOM 1097 N LYS A 77 4.037 -5.587 7.624 1.00 23.52 N ATOM 1098 CA LYS A 77 4.252 -5.733 9.085 1.00 2.21 C ATOM 1099 C LYS A 77 3.326 -4.818 9.927 1.00 1.51 C ATOM 1100 O LYS A 77 3.722 -4.365 11.013 1.00 64.44 O ATOM 1101 CB LYS A 77 5.748 -5.426 9.384 1.00 60.44 C ATOM 1102 CG LYS A 77 6.743 -6.305 8.598 1.00 75.31 C ATOM 1103 CD LYS A 77 8.214 -5.912 8.856 1.00 21.10 C ATOM 1104 CE LYS A 77 9.204 -6.821 8.111 1.00 41.42 C ATOM 1105 NZ LYS A 77 9.092 -8.238 8.547 1.00 12.12 N ATOM 0 H LYS A 77 4.700 -4.951 7.181 1.00 23.52 H new ATOM 0 HA LYS A 77 3.999 -6.754 9.372 1.00 2.21 H new ATOM 0 HB2 LYS A 77 5.945 -4.379 9.154 1.00 60.44 H new ATOM 0 HB3 LYS A 77 5.928 -5.558 10.451 1.00 60.44 H new ATOM 0 HG2 LYS A 77 6.596 -7.349 8.874 1.00 75.31 H new ATOM 0 HG3 LYS A 77 6.531 -6.224 7.532 1.00 75.31 H new ATOM 0 HD2 LYS A 77 8.371 -4.879 8.546 1.00 21.10 H new ATOM 0 HD3 LYS A 77 8.417 -5.958 9.926 1.00 21.10 H new ATOM 0 HE2 LYS A 77 9.020 -6.756 7.039 1.00 41.42 H new ATOM 0 HE3 LYS A 77 10.221 -6.468 8.282 1.00 41.42 H new ATOM 0 HZ1 LYS A 77 9.891 -8.783 8.165 1.00 12.12 H new ATOM 0 HZ2 LYS A 77 9.106 -8.284 9.586 1.00 12.12 H new ATOM 0 HZ3 LYS A 77 8.200 -8.640 8.195 1.00 12.12 H new ATOM 1119 N GLY A 78 2.073 -4.616 9.467 1.00 51.11 N ATOM 1120 CA GLY A 78 1.147 -3.671 10.094 1.00 10.35 C ATOM 1121 C GLY A 78 1.540 -2.230 9.803 1.00 44.52 C ATOM 1122 O GLY A 78 0.942 -1.579 8.936 1.00 72.23 O ATOM 0 H GLY A 78 1.685 -5.102 8.658 1.00 51.11 H new ATOM 0 HA2 GLY A 78 0.136 -3.854 9.730 1.00 10.35 H new ATOM 0 HA3 GLY A 78 1.132 -3.835 11.172 1.00 10.35 H new ATOM 1126 N GLU A 79 2.575 -1.752 10.522 1.00 31.53 N ATOM 1127 CA GLU A 79 3.192 -0.443 10.301 1.00 41.55 C ATOM 1128 C GLU A 79 3.922 -0.461 8.939 1.00 50.32 C ATOM 1129 O GLU A 79 5.017 -1.026 8.813 1.00 73.41 O ATOM 1130 CB GLU A 79 4.164 -0.114 11.473 1.00 51.31 C ATOM 1131 CG GLU A 79 4.820 1.280 11.395 1.00 30.43 C ATOM 1132 CD GLU A 79 5.807 1.548 12.540 1.00 61.44 C ATOM 1133 OE1 GLU A 79 6.922 0.987 12.513 1.00 54.03 O ATOM 1134 OE2 GLU A 79 5.470 2.294 13.489 1.00 61.50 O ATOM 0 H GLU A 79 3.007 -2.277 11.282 1.00 31.53 H new ATOM 0 HA GLU A 79 2.433 0.339 10.276 1.00 41.55 H new ATOM 0 HB2 GLU A 79 3.617 -0.191 12.413 1.00 51.31 H new ATOM 0 HB3 GLU A 79 4.950 -0.869 11.498 1.00 51.31 H new ATOM 0 HG2 GLU A 79 5.343 1.376 10.443 1.00 30.43 H new ATOM 0 HG3 GLU A 79 4.041 2.042 11.409 1.00 30.43 H new ATOM 1141 N TRP A 80 3.258 0.103 7.922 1.00 52.11 N ATOM 1142 CA TRP A 80 3.708 0.117 6.528 1.00 62.14 C ATOM 1143 C TRP A 80 3.857 1.570 6.063 1.00 40.23 C ATOM 1144 O TRP A 80 3.012 2.421 6.372 1.00 73.54 O ATOM 1145 CB TRP A 80 2.668 -0.635 5.645 1.00 72.44 C ATOM 1146 CG TRP A 80 2.913 -0.540 4.152 1.00 35.43 C ATOM 1147 CD1 TRP A 80 3.706 -1.349 3.388 1.00 43.15 C ATOM 1148 CD2 TRP A 80 2.366 0.441 3.253 1.00 62.43 C ATOM 1149 NE1 TRP A 80 3.658 -0.953 2.076 1.00 3.42 N ATOM 1150 CE2 TRP A 80 2.843 0.140 1.968 1.00 71.54 C ATOM 1151 CE3 TRP A 80 1.504 1.531 3.420 1.00 23.32 C ATOM 1152 CZ2 TRP A 80 2.500 0.894 0.856 1.00 25.35 C ATOM 1153 CZ3 TRP A 80 1.164 2.284 2.313 1.00 34.12 C ATOM 1154 CH2 TRP A 80 1.656 1.959 1.044 1.00 23.53 C ATOM 0 H TRP A 80 2.364 0.577 8.053 1.00 52.11 H new ATOM 0 HA TRP A 80 4.672 -0.384 6.439 1.00 62.14 H new ATOM 0 HB2 TRP A 80 2.662 -1.687 5.932 1.00 72.44 H new ATOM 0 HB3 TRP A 80 1.675 -0.240 5.862 1.00 72.44 H new ATOM 0 HD1 TRP A 80 4.286 -2.179 3.763 1.00 43.15 H new ATOM 0 HE1 TRP A 80 4.151 -1.402 1.304 1.00 3.42 H new ATOM 0 HE3 TRP A 80 1.112 1.779 4.396 1.00 23.32 H new ATOM 0 HZ2 TRP A 80 2.884 0.651 -0.124 1.00 25.35 H new ATOM 0 HZ3 TRP A 80 0.509 3.135 2.428 1.00 34.12 H new ATOM 0 HH2 TRP A 80 1.365 2.559 0.195 1.00 23.53 H new ATOM 1165 N LEU A 81 4.939 1.840 5.336 1.00 23.12 N ATOM 1166 CA LEU A 81 5.139 3.101 4.608 1.00 11.21 C ATOM 1167 C LEU A 81 5.346 2.790 3.126 1.00 3.34 C ATOM 1168 O LEU A 81 5.905 1.741 2.776 1.00 45.42 O ATOM 1169 CB LEU A 81 6.353 3.886 5.179 1.00 22.31 C ATOM 1170 CG LEU A 81 6.174 4.453 6.622 1.00 11.14 C ATOM 1171 CD1 LEU A 81 7.429 5.206 7.093 1.00 11.12 C ATOM 1172 CD2 LEU A 81 4.929 5.350 6.709 1.00 42.32 C ATOM 0 H LEU A 81 5.713 1.185 5.232 1.00 23.12 H new ATOM 0 HA LEU A 81 4.257 3.730 4.729 1.00 11.21 H new ATOM 0 HB2 LEU A 81 7.223 3.229 5.172 1.00 22.31 H new ATOM 0 HB3 LEU A 81 6.574 4.715 4.507 1.00 22.31 H new ATOM 0 HG LEU A 81 6.030 3.606 7.292 1.00 11.14 H new ATOM 0 HD11 LEU A 81 7.268 5.587 8.102 1.00 11.12 H new ATOM 0 HD12 LEU A 81 8.282 4.527 7.093 1.00 11.12 H new ATOM 0 HD13 LEU A 81 7.628 6.039 6.418 1.00 11.12 H new ATOM 0 HD21 LEU A 81 4.826 5.733 7.724 1.00 42.32 H new ATOM 0 HD22 LEU A 81 5.033 6.185 6.016 1.00 42.32 H new ATOM 0 HD23 LEU A 81 4.044 4.770 6.449 1.00 42.32 H new ATOM 1184 N CYS A 82 4.860 3.698 2.265 1.00 54.22 N ATOM 1185 CA CYS A 82 5.098 3.634 0.823 1.00 63.32 C ATOM 1186 C CYS A 82 6.615 3.775 0.536 1.00 61.41 C ATOM 1187 O CYS A 82 7.276 4.556 1.228 1.00 72.25 O ATOM 1188 CB CYS A 82 4.277 4.739 0.120 1.00 55.10 C ATOM 1189 SG CYS A 82 4.513 6.409 0.815 1.00 20.14 S ATOM 0 H CYS A 82 4.292 4.495 2.553 1.00 54.22 H new ATOM 0 HA CYS A 82 4.775 2.670 0.431 1.00 63.32 H new ATOM 0 HB2 CYS A 82 4.544 4.757 -0.937 1.00 55.10 H new ATOM 0 HB3 CYS A 82 3.220 4.481 0.177 1.00 55.10 H new ATOM 0 HG CYS A 82 4.274 6.385 2.093 1.00 20.14 H new ATOM 1194 N PRO A 83 7.181 3.004 -0.461 1.00 63.41 N ATOM 1195 CA PRO A 83 8.657 2.944 -0.752 1.00 33.10 C ATOM 1196 C PRO A 83 9.393 4.309 -0.756 1.00 73.50 C ATOM 1197 O PRO A 83 10.557 4.403 -0.330 1.00 43.22 O ATOM 1198 CB PRO A 83 8.695 2.309 -2.158 1.00 33.32 C ATOM 1199 CG PRO A 83 7.505 1.396 -2.181 1.00 53.23 C ATOM 1200 CD PRO A 83 6.422 2.101 -1.378 1.00 63.03 C ATOM 0 HA PRO A 83 9.179 2.392 0.030 1.00 33.10 H new ATOM 0 HB2 PRO A 83 8.631 3.067 -2.939 1.00 33.32 H new ATOM 0 HB3 PRO A 83 9.622 1.759 -2.322 1.00 33.32 H new ATOM 0 HG2 PRO A 83 7.175 1.211 -3.203 1.00 53.23 H new ATOM 0 HG3 PRO A 83 7.747 0.427 -1.744 1.00 53.23 H new ATOM 0 HD2 PRO A 83 5.748 2.663 -2.024 1.00 63.03 H new ATOM 0 HD3 PRO A 83 5.811 1.390 -0.822 1.00 63.03 H new ATOM 1208 N ARG A 84 8.689 5.349 -1.217 1.00 52.22 N ATOM 1209 CA ARG A 84 9.228 6.714 -1.331 1.00 22.11 C ATOM 1210 C ARG A 84 9.437 7.337 0.066 1.00 21.15 C ATOM 1211 O ARG A 84 10.446 7.999 0.316 1.00 62.44 O ATOM 1212 CB ARG A 84 8.268 7.571 -2.203 1.00 52.21 C ATOM 1213 CG ARG A 84 8.774 8.991 -2.554 1.00 25.42 C ATOM 1214 CD ARG A 84 7.819 9.732 -3.512 1.00 61.40 C ATOM 1215 NE ARG A 84 8.303 11.077 -3.867 1.00 70.44 N ATOM 1216 CZ ARG A 84 7.673 11.934 -4.690 1.00 62.11 C ATOM 1217 NH1 ARG A 84 6.516 11.605 -5.273 1.00 70.34 N ATOM 1218 NH2 ARG A 84 8.211 13.119 -4.932 1.00 51.41 N ATOM 0 H ARG A 84 7.720 5.269 -1.525 1.00 52.22 H new ATOM 0 HA ARG A 84 10.204 6.682 -1.816 1.00 22.11 H new ATOM 0 HB2 ARG A 84 8.072 7.034 -3.131 1.00 52.21 H new ATOM 0 HB3 ARG A 84 7.316 7.663 -1.681 1.00 52.21 H new ATOM 0 HG2 ARG A 84 8.888 9.571 -1.638 1.00 25.42 H new ATOM 0 HG3 ARG A 84 9.761 8.920 -3.011 1.00 25.42 H new ATOM 0 HD2 ARG A 84 7.694 9.144 -4.421 1.00 61.40 H new ATOM 0 HD3 ARG A 84 6.836 9.814 -3.048 1.00 61.40 H new ATOM 0 HE ARG A 84 9.185 11.382 -3.456 1.00 70.44 H new ATOM 0 HH11 ARG A 84 6.097 10.692 -5.096 1.00 70.34 H new ATOM 0 HH12 ARG A 84 6.052 12.267 -5.894 1.00 70.34 H new ATOM 0 HH21 ARG A 84 9.096 13.376 -4.496 1.00 51.41 H new ATOM 0 HH22 ARG A 84 7.740 13.775 -5.555 1.00 51.41 H new ATOM 1232 N CYS A 85 8.490 7.081 0.980 1.00 15.32 N ATOM 1233 CA CYS A 85 8.517 7.618 2.343 1.00 22.24 C ATOM 1234 C CYS A 85 9.401 6.776 3.282 1.00 35.11 C ATOM 1235 O CYS A 85 9.797 7.261 4.347 1.00 23.15 O ATOM 1236 CB CYS A 85 7.075 7.697 2.851 1.00 22.41 C ATOM 1237 SG CYS A 85 5.986 8.657 1.743 1.00 43.03 S ATOM 0 H CYS A 85 7.680 6.491 0.790 1.00 15.32 H new ATOM 0 HA CYS A 85 8.963 8.612 2.330 1.00 22.24 H new ATOM 0 HB2 CYS A 85 6.677 6.688 2.959 1.00 22.41 H new ATOM 0 HB3 CYS A 85 7.068 8.151 3.842 1.00 22.41 H new ATOM 0 HG CYS A 85 4.759 8.253 1.884 1.00 43.03 H new ATOM 1242 N VAL A 86 9.669 5.502 2.898 1.00 12.25 N ATOM 1243 CA VAL A 86 10.690 4.669 3.565 1.00 34.43 C ATOM 1244 C VAL A 86 12.072 5.352 3.445 1.00 33.14 C ATOM 1245 O VAL A 86 12.825 5.451 4.426 1.00 15.23 O ATOM 1246 CB VAL A 86 10.744 3.215 2.962 1.00 1.41 C ATOM 1247 CG1 VAL A 86 11.849 2.363 3.631 1.00 5.32 C ATOM 1248 CG2 VAL A 86 9.366 2.513 3.074 1.00 23.33 C ATOM 0 H VAL A 86 9.189 5.033 2.129 1.00 12.25 H new ATOM 0 HA VAL A 86 10.417 4.574 4.616 1.00 34.43 H new ATOM 0 HB VAL A 86 10.993 3.310 1.905 1.00 1.41 H new ATOM 0 HG11 VAL A 86 11.857 1.366 3.190 1.00 5.32 H new ATOM 0 HG12 VAL A 86 12.818 2.837 3.475 1.00 5.32 H new ATOM 0 HG13 VAL A 86 11.651 2.285 4.700 1.00 5.32 H new ATOM 0 HG21 VAL A 86 9.433 1.511 2.650 1.00 23.33 H new ATOM 0 HG22 VAL A 86 9.077 2.445 4.123 1.00 23.33 H new ATOM 0 HG23 VAL A 86 8.619 3.089 2.528 1.00 23.33 H new ATOM 1258 N VAL A 87 12.379 5.852 2.230 1.00 21.10 N ATOM 1259 CA VAL A 87 13.556 6.706 1.983 1.00 21.55 C ATOM 1260 C VAL A 87 13.160 8.170 2.285 1.00 52.22 C ATOM 1261 O VAL A 87 13.026 9.025 1.393 1.00 50.41 O ATOM 1262 CB VAL A 87 14.080 6.551 0.509 1.00 33.30 C ATOM 1263 CG1 VAL A 87 15.389 7.352 0.273 1.00 4.35 C ATOM 1264 CG2 VAL A 87 14.257 5.057 0.136 1.00 20.33 C ATOM 0 H VAL A 87 11.819 5.675 1.396 1.00 21.10 H new ATOM 0 HA VAL A 87 14.374 6.401 2.635 1.00 21.55 H new ATOM 0 HB VAL A 87 13.324 6.975 -0.152 1.00 33.30 H new ATOM 0 HG11 VAL A 87 15.717 7.218 -0.758 1.00 4.35 H new ATOM 0 HG12 VAL A 87 15.207 8.410 0.461 1.00 4.35 H new ATOM 0 HG13 VAL A 87 16.163 6.991 0.950 1.00 4.35 H new ATOM 0 HG21 VAL A 87 14.620 4.978 -0.889 1.00 20.33 H new ATOM 0 HG22 VAL A 87 14.977 4.596 0.813 1.00 20.33 H new ATOM 0 HG23 VAL A 87 13.299 4.545 0.221 1.00 20.33 H new