USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=15 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 56 CYS SG : rot -166:sc= -4.76! USER MOD Set 1.2: A 59 CYS SG : rot -57:sc= -10.8! USER MOD Set 1.3: A 82 CYS SG : rot -50:sc= -8.23! USER MOD Set 1.4: A 85 CYS SG : rot 8:sc= -2.14! USER MOD Set 2.1: A 52 SER OG : rot -52:sc= 0.335 USER MOD Set 2.2: A 65 THR OG1 : rot 180:sc= 0.213 USER MOD Set 3.1: A 41 CYS SG : rot 171:sc= -4.93! USER MOD Set 3.2: A 44 CYS SG : rot 160:sc= -3.46! USER MOD Set 3.3: A 53 MET CE :methyl -144:sc= -0.607 (180deg=-2.98!) USER MOD Set 3.4: A 64 HIS : no HD1:sc= 1.08 K(o=-16,f=-36!) USER MOD Set 3.5: A 67 CYS SG : rot 156:sc= -7.98! USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 HIS : no HD1:sc= -0.0781 X(o=-0.078,f=0.011) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 SER OG : rot 90:sc= -0.427 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 180:sc= 0 USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 510 N LYS A 38 -9.308 10.445 4.881 1.00 64.31 N ATOM 511 CA LYS A 38 -9.711 9.719 3.675 1.00 41.14 C ATOM 512 C LYS A 38 -8.641 8.700 3.265 1.00 15.13 C ATOM 513 O LYS A 38 -7.563 9.073 2.790 1.00 4.21 O ATOM 514 CB LYS A 38 -10.025 10.711 2.524 1.00 11.33 C ATOM 515 CG LYS A 38 -11.239 11.635 2.790 1.00 20.43 C ATOM 516 CD LYS A 38 -12.541 10.849 3.079 1.00 20.25 C ATOM 517 CE LYS A 38 -12.967 9.935 1.919 1.00 22.50 C ATOM 518 NZ LYS A 38 -14.105 9.052 2.294 1.00 74.03 N ATOM 0 HA LYS A 38 -10.622 9.163 3.894 1.00 41.14 H new ATOM 0 HB2 LYS A 38 -9.146 11.329 2.343 1.00 11.33 H new ATOM 0 HB3 LYS A 38 -10.209 10.144 1.612 1.00 11.33 H new ATOM 0 HG2 LYS A 38 -11.017 12.284 3.637 1.00 20.43 H new ATOM 0 HG3 LYS A 38 -11.394 12.281 1.926 1.00 20.43 H new ATOM 0 HD2 LYS A 38 -12.402 10.246 3.976 1.00 20.25 H new ATOM 0 HD3 LYS A 38 -13.344 11.555 3.291 1.00 20.25 H new ATOM 0 HE2 LYS A 38 -13.249 10.545 1.061 1.00 22.50 H new ATOM 0 HE3 LYS A 38 -12.120 9.323 1.610 1.00 22.50 H new ATOM 0 HZ1 LYS A 38 -14.361 8.452 1.484 1.00 74.03 H new ATOM 0 HZ2 LYS A 38 -13.828 8.451 3.096 1.00 74.03 H new ATOM 0 HZ3 LYS A 38 -14.922 9.635 2.565 1.00 74.03 H new ATOM 532 N TYR A 39 -8.941 7.408 3.504 1.00 13.41 N ATOM 533 CA TYR A 39 -8.141 6.286 3.011 1.00 11.21 C ATOM 534 C TYR A 39 -8.490 6.049 1.532 1.00 24.33 C ATOM 535 O TYR A 39 -9.341 5.216 1.196 1.00 75.41 O ATOM 536 CB TYR A 39 -8.387 5.011 3.861 1.00 44.35 C ATOM 537 CG TYR A 39 -8.088 5.198 5.353 1.00 72.31 C ATOM 538 CD1 TYR A 39 -6.790 5.077 5.847 1.00 61.23 C ATOM 539 CD2 TYR A 39 -9.108 5.493 6.267 1.00 20.41 C ATOM 540 CE1 TYR A 39 -6.520 5.265 7.189 1.00 44.13 C ATOM 541 CE2 TYR A 39 -8.833 5.687 7.606 1.00 31.10 C ATOM 542 CZ TYR A 39 -7.544 5.560 8.062 1.00 34.01 C ATOM 543 OH TYR A 39 -7.266 5.759 9.402 1.00 45.44 O ATOM 0 H TYR A 39 -9.753 7.119 4.050 1.00 13.41 H new ATOM 0 HA TYR A 39 -7.081 6.524 3.099 1.00 11.21 H new ATOM 0 HB2 TYR A 39 -9.426 4.702 3.744 1.00 44.35 H new ATOM 0 HB3 TYR A 39 -7.768 4.202 3.474 1.00 44.35 H new ATOM 0 HD1 TYR A 39 -5.984 4.833 5.171 1.00 61.23 H new ATOM 0 HD2 TYR A 39 -10.127 5.570 5.918 1.00 20.41 H new ATOM 0 HE1 TYR A 39 -5.507 5.181 7.553 1.00 44.13 H new ATOM 0 HE2 TYR A 39 -9.629 5.938 8.292 1.00 31.10 H new ATOM 0 HH TYR A 39 -8.097 5.959 9.882 1.00 45.44 H new ATOM 553 N ILE A 40 -7.905 6.879 0.672 1.00 74.04 N ATOM 554 CA ILE A 40 -8.084 6.804 -0.779 1.00 11.53 C ATOM 555 C ILE A 40 -6.819 6.201 -1.390 1.00 72.43 C ATOM 556 O ILE A 40 -5.709 6.696 -1.152 1.00 23.55 O ATOM 557 CB ILE A 40 -8.377 8.234 -1.380 1.00 72.41 C ATOM 558 CG1 ILE A 40 -9.752 8.764 -0.861 1.00 22.01 C ATOM 559 CG2 ILE A 40 -8.320 8.244 -2.928 1.00 63.31 C ATOM 560 CD1 ILE A 40 -10.102 10.185 -1.281 1.00 22.04 C ATOM 0 H ILE A 40 -7.285 7.633 0.966 1.00 74.04 H new ATOM 0 HA ILE A 40 -8.941 6.173 -1.015 1.00 11.53 H new ATOM 0 HB ILE A 40 -7.589 8.905 -1.037 1.00 72.41 H new ATOM 0 HG12 ILE A 40 -10.537 8.095 -1.213 1.00 22.01 H new ATOM 0 HG13 ILE A 40 -9.755 8.713 0.228 1.00 22.01 H new ATOM 0 HG21 ILE A 40 -8.528 9.250 -3.293 1.00 63.31 H new ATOM 0 HG22 ILE A 40 -7.328 7.937 -3.258 1.00 63.31 H new ATOM 0 HG23 ILE A 40 -9.064 7.553 -3.324 1.00 63.31 H new ATOM 0 HD11 ILE A 40 -11.074 10.457 -0.870 1.00 22.04 H new ATOM 0 HD12 ILE A 40 -9.344 10.873 -0.905 1.00 22.04 H new ATOM 0 HD13 ILE A 40 -10.139 10.244 -2.369 1.00 22.04 H new ATOM 572 N CYS A 41 -6.991 5.111 -2.145 1.00 62.14 N ATOM 573 CA CYS A 41 -5.907 4.478 -2.881 1.00 42.23 C ATOM 574 C CYS A 41 -5.519 5.368 -4.068 1.00 64.32 C ATOM 575 O CYS A 41 -6.303 5.528 -5.008 1.00 41.33 O ATOM 576 CB CYS A 41 -6.347 3.087 -3.342 1.00 22.51 C ATOM 577 SG CYS A 41 -5.064 2.134 -4.214 1.00 11.04 S ATOM 0 H CYS A 41 -7.892 4.646 -2.259 1.00 62.14 H new ATOM 0 HA CYS A 41 -5.032 4.359 -2.242 1.00 42.23 H new ATOM 0 HB2 CYS A 41 -6.675 2.518 -2.472 1.00 22.51 H new ATOM 0 HB3 CYS A 41 -7.211 3.193 -3.998 1.00 22.51 H new ATOM 0 HG CYS A 41 -5.474 0.913 -4.388 1.00 11.04 H new ATOM 582 N HIS A 42 -4.304 5.942 -4.005 1.00 1.21 N ATOM 583 CA HIS A 42 -3.818 6.948 -4.985 1.00 35.42 C ATOM 584 C HIS A 42 -3.544 6.353 -6.402 1.00 22.43 C ATOM 585 O HIS A 42 -3.131 7.090 -7.308 1.00 14.31 O ATOM 586 CB HIS A 42 -2.556 7.678 -4.423 1.00 71.24 C ATOM 587 CG HIS A 42 -2.794 8.604 -3.261 1.00 14.41 C ATOM 588 ND1 HIS A 42 -1.830 9.478 -2.801 1.00 73.21 N ATOM 589 CD2 HIS A 42 -3.881 8.819 -2.483 1.00 1.22 C ATOM 590 CE1 HIS A 42 -2.316 10.189 -1.808 1.00 55.24 C ATOM 591 NE2 HIS A 42 -3.556 9.813 -1.595 1.00 75.24 N ATOM 0 H HIS A 42 -3.626 5.726 -3.275 1.00 1.21 H new ATOM 0 HA HIS A 42 -4.622 7.672 -5.121 1.00 35.42 H new ATOM 0 HB2 HIS A 42 -1.830 6.924 -4.119 1.00 71.24 H new ATOM 0 HB3 HIS A 42 -2.101 8.251 -5.231 1.00 71.24 H new ATOM 0 HD2 HIS A 42 -4.828 8.304 -2.549 1.00 1.22 H new ATOM 0 HE1 HIS A 42 -1.785 10.953 -1.260 1.00 55.24 H new ATOM 0 HE2 HIS A 42 -4.178 10.198 -0.884 1.00 75.24 H new ATOM 600 N ILE A 43 -3.798 5.038 -6.595 1.00 13.33 N ATOM 601 CA ILE A 43 -3.693 4.359 -7.909 1.00 62.32 C ATOM 602 C ILE A 43 -5.091 3.902 -8.400 1.00 44.00 C ATOM 603 O ILE A 43 -5.358 3.879 -9.610 1.00 14.25 O ATOM 604 CB ILE A 43 -2.672 3.140 -7.845 1.00 34.00 C ATOM 605 CG1 ILE A 43 -1.247 3.674 -7.496 1.00 50.21 C ATOM 606 CG2 ILE A 43 -2.647 2.326 -9.171 1.00 34.21 C ATOM 607 CD1 ILE A 43 -0.168 2.617 -7.351 1.00 53.25 C ATOM 0 H ILE A 43 -4.083 4.414 -5.840 1.00 13.33 H new ATOM 0 HA ILE A 43 -3.301 5.074 -8.632 1.00 62.32 H new ATOM 0 HB ILE A 43 -3.007 2.457 -7.064 1.00 34.00 H new ATOM 0 HG12 ILE A 43 -0.941 4.376 -8.272 1.00 50.21 H new ATOM 0 HG13 ILE A 43 -1.307 4.236 -6.564 1.00 50.21 H new ATOM 0 HG21 ILE A 43 -1.936 1.505 -9.080 1.00 34.21 H new ATOM 0 HG22 ILE A 43 -3.641 1.925 -9.371 1.00 34.21 H new ATOM 0 HG23 ILE A 43 -2.346 2.977 -9.992 1.00 34.21 H new ATOM 0 HD11 ILE A 43 0.781 3.096 -7.109 1.00 53.25 H new ATOM 0 HD12 ILE A 43 -0.440 1.926 -6.553 1.00 53.25 H new ATOM 0 HD13 ILE A 43 -0.068 2.068 -8.287 1.00 53.25 H new ATOM 619 N CYS A 44 -6.006 3.596 -7.456 1.00 42.44 N ATOM 620 CA CYS A 44 -7.345 3.053 -7.783 1.00 10.51 C ATOM 621 C CYS A 44 -8.422 4.156 -7.842 1.00 72.14 C ATOM 622 O CYS A 44 -9.461 3.965 -8.491 1.00 23.15 O ATOM 623 CB CYS A 44 -7.739 1.998 -6.730 1.00 71.13 C ATOM 624 SG CYS A 44 -6.498 0.676 -6.514 1.00 15.24 S ATOM 0 H CYS A 44 -5.842 3.716 -6.456 1.00 42.44 H new ATOM 0 HA CYS A 44 -7.288 2.599 -8.772 1.00 10.51 H new ATOM 0 HB2 CYS A 44 -7.898 2.495 -5.773 1.00 71.13 H new ATOM 0 HB3 CYS A 44 -8.689 1.548 -7.017 1.00 71.13 H new ATOM 0 HG CYS A 44 -6.683 0.090 -5.368 1.00 15.24 H new ATOM 629 N ASN A 45 -8.161 5.281 -7.136 1.00 55.41 N ATOM 630 CA ASN A 45 -9.147 6.357 -6.818 1.00 62.02 C ATOM 631 C ASN A 45 -10.161 5.888 -5.752 1.00 40.11 C ATOM 632 O ASN A 45 -10.394 6.581 -4.763 1.00 61.05 O ATOM 633 CB ASN A 45 -9.867 6.927 -8.081 1.00 73.31 C ATOM 634 CG ASN A 45 -10.807 8.094 -7.766 1.00 1.03 C ATOM 635 OD1 ASN A 45 -10.388 9.249 -7.734 1.00 40.31 O ATOM 636 ND2 ASN A 45 -12.080 7.811 -7.527 1.00 53.44 N ATOM 0 H ASN A 45 -7.234 5.477 -6.758 1.00 55.41 H new ATOM 0 HA ASN A 45 -8.572 7.185 -6.402 1.00 62.02 H new ATOM 0 HB2 ASN A 45 -9.117 7.257 -8.800 1.00 73.31 H new ATOM 0 HB3 ASN A 45 -10.436 6.129 -8.557 1.00 73.31 H new ATOM 0 HD21 ASN A 45 -12.737 8.560 -7.310 1.00 53.44 H new ATOM 0 HD22 ASN A 45 -12.402 6.844 -7.560 1.00 53.44 H new ATOM 643 N ARG A 46 -10.764 4.719 -5.986 1.00 31.22 N ATOM 644 CA ARG A 46 -11.730 4.099 -5.071 1.00 40.15 C ATOM 645 C ARG A 46 -11.023 3.473 -3.847 1.00 14.35 C ATOM 646 O ARG A 46 -10.065 2.687 -3.993 1.00 4.45 O ATOM 647 CB ARG A 46 -12.593 3.048 -5.837 1.00 32.00 C ATOM 648 CG ARG A 46 -11.796 2.035 -6.706 1.00 21.14 C ATOM 649 CD ARG A 46 -12.699 1.128 -7.566 1.00 53.40 C ATOM 650 NE ARG A 46 -11.922 0.348 -8.560 1.00 24.35 N ATOM 651 CZ ARG A 46 -12.421 -0.622 -9.351 1.00 12.54 C ATOM 652 NH1 ARG A 46 -13.699 -0.981 -9.279 1.00 3.44 N ATOM 653 NH2 ARG A 46 -11.628 -1.224 -10.234 1.00 52.42 N ATOM 0 H ARG A 46 -10.593 4.168 -6.827 1.00 31.22 H new ATOM 0 HA ARG A 46 -12.395 4.874 -4.690 1.00 40.15 H new ATOM 0 HB2 ARG A 46 -13.185 2.491 -5.111 1.00 32.00 H new ATOM 0 HB3 ARG A 46 -13.295 3.579 -6.480 1.00 32.00 H new ATOM 0 HG2 ARG A 46 -11.116 2.583 -7.358 1.00 21.14 H new ATOM 0 HG3 ARG A 46 -11.182 1.413 -6.055 1.00 21.14 H new ATOM 0 HD2 ARG A 46 -13.248 0.444 -6.918 1.00 53.40 H new ATOM 0 HD3 ARG A 46 -13.438 1.739 -8.083 1.00 53.40 H new ATOM 0 HE ARG A 46 -10.929 0.563 -8.652 1.00 24.35 H new ATOM 0 HH11 ARG A 46 -14.322 -0.520 -8.616 1.00 3.44 H new ATOM 0 HH12 ARG A 46 -14.057 -1.718 -9.887 1.00 3.44 H new ATOM 0 HH21 ARG A 46 -10.648 -0.950 -10.309 1.00 52.42 H new ATOM 0 HH22 ARG A 46 -12.000 -1.959 -10.836 1.00 52.42 H new ATOM 667 N GLY A 47 -11.500 3.834 -2.638 1.00 63.21 N ATOM 668 CA GLY A 47 -11.065 3.217 -1.373 1.00 32.30 C ATOM 669 C GLY A 47 -12.036 2.134 -0.929 1.00 3.42 C ATOM 670 O GLY A 47 -12.347 1.991 0.265 1.00 74.51 O ATOM 0 H GLY A 47 -12.201 4.565 -2.514 1.00 63.21 H new ATOM 0 HA2 GLY A 47 -10.070 2.789 -1.497 1.00 32.30 H new ATOM 0 HA3 GLY A 47 -10.989 3.981 -0.599 1.00 32.30 H new ATOM 674 N ASP A 48 -12.487 1.360 -1.936 1.00 61.24 N ATOM 675 CA ASP A 48 -13.514 0.316 -1.815 1.00 15.21 C ATOM 676 C ASP A 48 -13.031 -0.814 -0.898 1.00 72.34 C ATOM 677 O ASP A 48 -13.700 -1.179 0.079 1.00 43.01 O ATOM 678 CB ASP A 48 -13.848 -0.221 -3.240 1.00 22.12 C ATOM 679 CG ASP A 48 -14.921 -1.326 -3.250 1.00 73.44 C ATOM 680 OD1 ASP A 48 -16.128 -0.994 -3.230 1.00 13.40 O ATOM 681 OD2 ASP A 48 -14.561 -2.524 -3.311 1.00 24.05 O ATOM 0 H ASP A 48 -12.131 1.451 -2.888 1.00 61.24 H new ATOM 0 HA ASP A 48 -14.415 0.734 -1.366 1.00 15.21 H new ATOM 0 HB2 ASP A 48 -14.187 0.608 -3.861 1.00 22.12 H new ATOM 0 HB3 ASP A 48 -12.937 -0.608 -3.696 1.00 22.12 H new ATOM 686 N VAL A 49 -11.843 -1.343 -1.222 1.00 11.13 N ATOM 687 CA VAL A 49 -11.203 -2.421 -0.458 1.00 71.14 C ATOM 688 C VAL A 49 -10.266 -1.808 0.615 1.00 1.04 C ATOM 689 O VAL A 49 -9.041 -1.807 0.466 1.00 70.05 O ATOM 690 CB VAL A 49 -10.410 -3.402 -1.401 1.00 24.31 C ATOM 691 CG1 VAL A 49 -9.949 -4.653 -0.636 1.00 74.43 C ATOM 692 CG2 VAL A 49 -11.241 -3.803 -2.633 1.00 40.23 C ATOM 0 H VAL A 49 -11.297 -1.033 -2.026 1.00 11.13 H new ATOM 0 HA VAL A 49 -11.979 -3.006 0.036 1.00 71.14 H new ATOM 0 HB VAL A 49 -9.528 -2.866 -1.752 1.00 24.31 H new ATOM 0 HG11 VAL A 49 -9.404 -5.312 -1.312 1.00 74.43 H new ATOM 0 HG12 VAL A 49 -9.297 -4.357 0.186 1.00 74.43 H new ATOM 0 HG13 VAL A 49 -10.818 -5.178 -0.239 1.00 74.43 H new ATOM 0 HG21 VAL A 49 -10.660 -4.480 -3.259 1.00 40.23 H new ATOM 0 HG22 VAL A 49 -12.154 -4.302 -2.309 1.00 40.23 H new ATOM 0 HG23 VAL A 49 -11.498 -2.911 -3.204 1.00 40.23 H new ATOM 702 N GLU A 50 -10.861 -1.242 1.679 1.00 61.35 N ATOM 703 CA GLU A 50 -10.104 -0.586 2.769 1.00 75.41 C ATOM 704 C GLU A 50 -9.326 -1.631 3.609 1.00 5.04 C ATOM 705 O GLU A 50 -8.235 -1.347 4.116 1.00 61.21 O ATOM 706 CB GLU A 50 -11.063 0.230 3.673 1.00 65.11 C ATOM 707 CG GLU A 50 -10.354 1.075 4.758 1.00 11.34 C ATOM 708 CD GLU A 50 -11.323 1.740 5.742 1.00 5.30 C ATOM 709 OE1 GLU A 50 -11.842 1.032 6.635 1.00 52.40 O ATOM 710 OE2 GLU A 50 -11.577 2.962 5.629 1.00 54.30 O ATOM 0 H GLU A 50 -11.872 -1.224 1.811 1.00 61.35 H new ATOM 0 HA GLU A 50 -9.380 0.095 2.321 1.00 75.41 H new ATOM 0 HB2 GLU A 50 -11.659 0.893 3.045 1.00 65.11 H new ATOM 0 HB3 GLU A 50 -11.756 -0.456 4.160 1.00 65.11 H new ATOM 0 HG2 GLU A 50 -9.666 0.437 5.313 1.00 11.34 H new ATOM 0 HG3 GLU A 50 -9.754 1.846 4.274 1.00 11.34 H new ATOM 717 N GLU A 51 -9.896 -2.844 3.723 1.00 43.31 N ATOM 718 CA GLU A 51 -9.320 -3.950 4.522 1.00 61.13 C ATOM 719 C GLU A 51 -7.956 -4.433 3.966 1.00 40.41 C ATOM 720 O GLU A 51 -7.063 -4.796 4.740 1.00 1.22 O ATOM 721 CB GLU A 51 -10.328 -5.122 4.572 1.00 12.42 C ATOM 722 CG GLU A 51 -11.707 -4.759 5.166 1.00 33.01 C ATOM 723 CD GLU A 51 -12.741 -5.872 4.944 1.00 31.42 C ATOM 724 OE1 GLU A 51 -13.369 -5.894 3.866 1.00 51.13 O ATOM 725 OE2 GLU A 51 -12.903 -6.746 5.820 1.00 51.14 O ATOM 0 H GLU A 51 -10.773 -3.090 3.263 1.00 43.31 H new ATOM 0 HA GLU A 51 -9.133 -3.575 5.528 1.00 61.13 H new ATOM 0 HB2 GLU A 51 -10.472 -5.504 3.561 1.00 12.42 H new ATOM 0 HB3 GLU A 51 -9.895 -5.931 5.160 1.00 12.42 H new ATOM 0 HG2 GLU A 51 -11.603 -4.569 6.234 1.00 33.01 H new ATOM 0 HG3 GLU A 51 -12.066 -3.835 4.712 1.00 33.01 H new ATOM 732 N SER A 52 -7.795 -4.417 2.625 1.00 54.44 N ATOM 733 CA SER A 52 -6.527 -4.823 1.959 1.00 13.22 C ATOM 734 C SER A 52 -5.724 -3.570 1.541 1.00 15.51 C ATOM 735 O SER A 52 -4.841 -3.636 0.683 1.00 5.23 O ATOM 736 CB SER A 52 -6.831 -5.739 0.737 1.00 0.12 C ATOM 737 OG SER A 52 -5.676 -6.430 0.276 1.00 14.30 O ATOM 0 H SER A 52 -8.527 -4.127 1.976 1.00 54.44 H new ATOM 0 HA SER A 52 -5.918 -5.394 2.660 1.00 13.22 H new ATOM 0 HB2 SER A 52 -7.599 -6.463 1.011 1.00 0.12 H new ATOM 0 HB3 SER A 52 -7.237 -5.135 -0.074 1.00 0.12 H new ATOM 0 HG SER A 52 -4.952 -5.788 0.117 1.00 14.30 H new ATOM 743 N MET A 53 -6.038 -2.427 2.181 1.00 52.33 N ATOM 744 CA MET A 53 -5.326 -1.157 1.988 1.00 72.14 C ATOM 745 C MET A 53 -4.433 -0.893 3.206 1.00 34.32 C ATOM 746 O MET A 53 -4.845 -1.127 4.347 1.00 61.13 O ATOM 747 CB MET A 53 -6.334 0.006 1.795 1.00 42.33 C ATOM 748 CG MET A 53 -5.704 1.392 1.606 1.00 65.44 C ATOM 749 SD MET A 53 -6.929 2.713 1.548 1.00 74.10 S ATOM 750 CE MET A 53 -7.944 2.226 0.158 1.00 5.01 C ATOM 0 H MET A 53 -6.802 -2.363 2.853 1.00 52.33 H new ATOM 0 HA MET A 53 -4.709 -1.221 1.092 1.00 72.14 H new ATOM 0 HB2 MET A 53 -6.956 -0.214 0.927 1.00 42.33 H new ATOM 0 HB3 MET A 53 -6.995 0.040 2.661 1.00 42.33 H new ATOM 0 HG2 MET A 53 -5.007 1.584 2.422 1.00 65.44 H new ATOM 0 HG3 MET A 53 -5.124 1.400 0.683 1.00 65.44 H new ATOM 0 HE1 MET A 53 -8.269 3.114 -0.384 1.00 5.01 H new ATOM 0 HE2 MET A 53 -7.366 1.586 -0.508 1.00 5.01 H new ATOM 0 HE3 MET A 53 -8.817 1.681 0.518 1.00 5.01 H new ATOM 760 N LEU A 54 -3.215 -0.421 2.943 1.00 30.51 N ATOM 761 CA LEU A 54 -2.232 -0.065 3.969 1.00 44.44 C ATOM 762 C LEU A 54 -2.099 1.469 4.065 1.00 72.51 C ATOM 763 O LEU A 54 -2.410 2.202 3.115 1.00 4.21 O ATOM 764 CB LEU A 54 -0.872 -0.731 3.647 1.00 53.53 C ATOM 765 CG LEU A 54 -0.849 -2.291 3.620 1.00 22.10 C ATOM 766 CD1 LEU A 54 0.524 -2.813 3.162 1.00 64.34 C ATOM 767 CD2 LEU A 54 -1.225 -2.883 4.991 1.00 72.45 C ATOM 0 H LEU A 54 -2.876 -0.272 1.993 1.00 30.51 H new ATOM 0 HA LEU A 54 -2.568 -0.433 4.938 1.00 44.44 H new ATOM 0 HB2 LEU A 54 -0.536 -0.368 2.676 1.00 53.53 H new ATOM 0 HB3 LEU A 54 -0.143 -0.392 4.383 1.00 53.53 H new ATOM 0 HG LEU A 54 -1.598 -2.617 2.899 1.00 22.10 H new ATOM 0 HD11 LEU A 54 0.514 -3.903 3.152 1.00 64.34 H new ATOM 0 HD12 LEU A 54 0.738 -2.443 2.159 1.00 64.34 H new ATOM 0 HD13 LEU A 54 1.294 -2.464 3.850 1.00 64.34 H new ATOM 0 HD21 LEU A 54 -1.199 -3.971 4.937 1.00 72.45 H new ATOM 0 HD22 LEU A 54 -0.514 -2.540 5.743 1.00 72.45 H new ATOM 0 HD23 LEU A 54 -2.228 -2.557 5.265 1.00 72.45 H new ATOM 779 N LEU A 55 -1.631 1.932 5.229 1.00 2.14 N ATOM 780 CA LEU A 55 -1.512 3.356 5.567 1.00 62.34 C ATOM 781 C LEU A 55 -0.074 3.602 6.069 1.00 2.04 C ATOM 782 O LEU A 55 0.500 2.764 6.790 1.00 1.44 O ATOM 783 CB LEU A 55 -2.612 3.716 6.631 1.00 61.21 C ATOM 784 CG LEU A 55 -2.850 5.234 7.013 1.00 74.43 C ATOM 785 CD1 LEU A 55 -1.790 5.798 7.977 1.00 34.52 C ATOM 786 CD2 LEU A 55 -2.997 6.122 5.751 1.00 5.13 C ATOM 0 H LEU A 55 -1.318 1.315 5.979 1.00 2.14 H new ATOM 0 HA LEU A 55 -1.681 4.004 4.707 1.00 62.34 H new ATOM 0 HB2 LEU A 55 -3.560 3.316 6.271 1.00 61.21 H new ATOM 0 HB3 LEU A 55 -2.368 3.181 7.549 1.00 61.21 H new ATOM 0 HG LEU A 55 -3.794 5.259 7.558 1.00 74.43 H new ATOM 0 HD11 LEU A 55 -2.015 6.842 8.195 1.00 34.52 H new ATOM 0 HD12 LEU A 55 -1.798 5.224 8.903 1.00 34.52 H new ATOM 0 HD13 LEU A 55 -0.805 5.728 7.516 1.00 34.52 H new ATOM 0 HD21 LEU A 55 -3.159 7.157 6.051 1.00 5.13 H new ATOM 0 HD22 LEU A 55 -2.089 6.056 5.152 1.00 5.13 H new ATOM 0 HD23 LEU A 55 -3.847 5.778 5.161 1.00 5.13 H new ATOM 798 N CYS A 56 0.503 4.743 5.661 1.00 34.13 N ATOM 799 CA CYS A 56 1.887 5.113 5.985 1.00 22.13 C ATOM 800 C CYS A 56 2.000 5.743 7.377 1.00 54.34 C ATOM 801 O CYS A 56 1.312 6.723 7.679 1.00 30.30 O ATOM 802 CB CYS A 56 2.431 6.084 4.935 1.00 51.03 C ATOM 803 SG CYS A 56 2.527 5.367 3.283 1.00 44.53 S ATOM 0 H CYS A 56 0.018 5.438 5.094 1.00 34.13 H new ATOM 0 HA CYS A 56 2.479 4.198 5.983 1.00 22.13 H new ATOM 0 HB2 CYS A 56 1.794 6.968 4.903 1.00 51.03 H new ATOM 0 HB3 CYS A 56 3.424 6.417 5.238 1.00 51.03 H new ATOM 0 HG CYS A 56 3.264 6.123 2.524 1.00 44.53 H new ATOM 808 N ASP A 57 2.880 5.172 8.206 1.00 30.20 N ATOM 809 CA ASP A 57 3.250 5.742 9.511 1.00 70.11 C ATOM 810 C ASP A 57 4.065 7.046 9.339 1.00 11.01 C ATOM 811 O ASP A 57 3.991 7.954 10.179 1.00 32.41 O ATOM 812 CB ASP A 57 4.067 4.702 10.327 1.00 33.14 C ATOM 813 CG ASP A 57 4.367 5.182 11.764 1.00 72.34 C ATOM 814 OD1 ASP A 57 3.476 5.064 12.633 1.00 33.40 O ATOM 815 OD2 ASP A 57 5.487 5.680 12.033 1.00 11.24 O ATOM 0 H ASP A 57 3.359 4.297 7.992 1.00 30.20 H new ATOM 0 HA ASP A 57 2.335 5.986 10.051 1.00 70.11 H new ATOM 0 HB2 ASP A 57 3.515 3.763 10.369 1.00 33.14 H new ATOM 0 HB3 ASP A 57 5.006 4.497 9.812 1.00 33.14 H new ATOM 820 N GLY A 58 4.849 7.106 8.242 1.00 51.32 N ATOM 821 CA GLY A 58 5.701 8.259 7.938 1.00 44.11 C ATOM 822 C GLY A 58 4.986 9.335 7.130 1.00 3.03 C ATOM 823 O GLY A 58 4.590 10.372 7.669 1.00 4.42 O ATOM 0 H GLY A 58 4.904 6.358 7.551 1.00 51.32 H new ATOM 0 HA2 GLY A 58 6.061 8.693 8.871 1.00 44.11 H new ATOM 0 HA3 GLY A 58 6.577 7.920 7.385 1.00 44.11 H new ATOM 827 N CYS A 59 4.800 9.060 5.824 1.00 33.20 N ATOM 828 CA CYS A 59 4.175 10.000 4.865 1.00 14.53 C ATOM 829 C CYS A 59 2.637 9.946 4.931 1.00 13.44 C ATOM 830 O CYS A 59 2.069 9.223 5.747 1.00 41.15 O ATOM 831 CB CYS A 59 4.667 9.670 3.440 1.00 5.43 C ATOM 832 SG CYS A 59 4.172 8.029 2.841 1.00 11.20 S ATOM 0 H CYS A 59 5.080 8.176 5.400 1.00 33.20 H new ATOM 0 HA CYS A 59 4.471 11.014 5.133 1.00 14.53 H new ATOM 0 HB2 CYS A 59 4.286 10.425 2.753 1.00 5.43 H new ATOM 0 HB3 CYS A 59 5.755 9.739 3.418 1.00 5.43 H new ATOM 0 HG CYS A 59 4.594 7.119 3.668 1.00 11.20 H new ATOM 837 N ASP A 60 1.967 10.745 4.082 1.00 55.40 N ATOM 838 CA ASP A 60 0.496 10.843 4.026 1.00 62.40 C ATOM 839 C ASP A 60 -0.017 10.312 2.668 1.00 41.12 C ATOM 840 O ASP A 60 0.157 10.971 1.641 1.00 30.15 O ATOM 841 CB ASP A 60 0.112 12.331 4.266 1.00 21.34 C ATOM 842 CG ASP A 60 -1.360 12.687 3.969 1.00 53.15 C ATOM 843 OD1 ASP A 60 -2.221 12.574 4.863 1.00 12.31 O ATOM 844 OD2 ASP A 60 -1.650 13.132 2.824 1.00 73.53 O ATOM 0 H ASP A 60 2.437 11.348 3.407 1.00 55.40 H new ATOM 0 HA ASP A 60 0.027 10.230 4.796 1.00 62.40 H new ATOM 0 HB2 ASP A 60 0.327 12.582 5.305 1.00 21.34 H new ATOM 0 HB3 ASP A 60 0.753 12.959 3.647 1.00 21.34 H new ATOM 849 N ASP A 61 -0.554 9.074 2.690 1.00 53.33 N ATOM 850 CA ASP A 61 -1.157 8.388 1.512 1.00 54.11 C ATOM 851 C ASP A 61 -1.713 7.028 1.944 1.00 73.52 C ATOM 852 O ASP A 61 -1.329 6.487 2.988 1.00 40.22 O ATOM 853 CB ASP A 61 -0.151 8.171 0.327 1.00 23.15 C ATOM 854 CG ASP A 61 1.166 7.563 0.763 1.00 70.25 C ATOM 855 OD1 ASP A 61 1.246 6.362 0.938 1.00 31.23 O ATOM 856 OD2 ASP A 61 2.163 8.258 0.961 1.00 22.04 O ATOM 0 H ASP A 61 -0.585 8.508 3.538 1.00 53.33 H new ATOM 0 HA ASP A 61 -1.947 9.043 1.145 1.00 54.11 H new ATOM 0 HB2 ASP A 61 -0.613 7.524 -0.419 1.00 23.15 H new ATOM 0 HB3 ASP A 61 0.041 9.128 -0.157 1.00 23.15 H new ATOM 861 N SER A 62 -2.609 6.484 1.107 1.00 43.42 N ATOM 862 CA SER A 62 -3.142 5.124 1.246 1.00 22.03 C ATOM 863 C SER A 62 -3.000 4.383 -0.098 1.00 45.35 C ATOM 864 O SER A 62 -3.152 4.985 -1.177 1.00 24.13 O ATOM 865 CB SER A 62 -4.610 5.166 1.723 1.00 43.10 C ATOM 866 OG SER A 62 -4.749 5.895 2.931 1.00 12.32 O ATOM 0 H SER A 62 -2.988 6.985 0.304 1.00 43.42 H new ATOM 0 HA SER A 62 -2.574 4.581 2.001 1.00 22.03 H new ATOM 0 HB2 SER A 62 -5.231 5.620 0.951 1.00 43.10 H new ATOM 0 HB3 SER A 62 -4.975 4.149 1.868 1.00 43.10 H new ATOM 0 HG SER A 62 -4.914 6.839 2.726 1.00 12.32 H new ATOM 872 N TYR A 63 -2.690 3.071 -0.027 1.00 62.54 N ATOM 873 CA TYR A 63 -2.498 2.208 -1.217 1.00 54.11 C ATOM 874 C TYR A 63 -2.983 0.791 -0.918 1.00 15.14 C ATOM 875 O TYR A 63 -2.736 0.280 0.172 1.00 65.42 O ATOM 876 CB TYR A 63 -0.995 2.146 -1.626 1.00 22.22 C ATOM 877 CG TYR A 63 -0.464 3.428 -2.286 1.00 43.23 C ATOM 878 CD1 TYR A 63 -0.685 3.678 -3.638 1.00 42.14 C ATOM 879 CD2 TYR A 63 0.233 4.393 -1.550 1.00 70.42 C ATOM 880 CE1 TYR A 63 -0.229 4.835 -4.230 1.00 30.33 C ATOM 881 CE2 TYR A 63 0.681 5.554 -2.149 1.00 71.43 C ATOM 882 CZ TYR A 63 0.453 5.766 -3.483 1.00 11.54 C ATOM 883 OH TYR A 63 0.896 6.926 -4.077 1.00 23.44 O ATOM 0 H TYR A 63 -2.565 2.578 0.857 1.00 62.54 H new ATOM 0 HA TYR A 63 -3.074 2.637 -2.037 1.00 54.11 H new ATOM 0 HB2 TYR A 63 -0.398 1.934 -0.739 1.00 22.22 H new ATOM 0 HB3 TYR A 63 -0.852 1.312 -2.313 1.00 22.22 H new ATOM 0 HD1 TYR A 63 -1.222 2.953 -4.232 1.00 42.14 H new ATOM 0 HD2 TYR A 63 0.423 4.228 -0.500 1.00 70.42 H new ATOM 0 HE1 TYR A 63 -0.407 5.011 -5.281 1.00 30.33 H new ATOM 0 HE2 TYR A 63 1.210 6.294 -1.567 1.00 71.43 H new ATOM 0 HH TYR A 63 1.358 7.478 -3.412 1.00 23.44 H new ATOM 893 N HIS A 64 -3.660 0.156 -1.886 1.00 70.31 N ATOM 894 CA HIS A 64 -4.010 -1.278 -1.779 1.00 45.24 C ATOM 895 C HIS A 64 -2.743 -2.103 -2.026 1.00 44.10 C ATOM 896 O HIS A 64 -1.926 -1.720 -2.864 1.00 11.40 O ATOM 897 CB HIS A 64 -5.072 -1.709 -2.815 1.00 35.41 C ATOM 898 CG HIS A 64 -6.366 -0.968 -2.762 1.00 13.41 C ATOM 899 ND1 HIS A 64 -6.874 -0.335 -3.875 1.00 54.23 N ATOM 900 CD2 HIS A 64 -7.258 -0.897 -1.762 1.00 12.41 C ATOM 901 CE1 HIS A 64 -8.085 0.084 -3.509 1.00 24.52 C ATOM 902 NE2 HIS A 64 -8.349 -0.235 -2.244 1.00 60.44 N ATOM 0 H HIS A 64 -3.976 0.603 -2.747 1.00 70.31 H new ATOM 0 HA HIS A 64 -4.424 -1.445 -0.784 1.00 45.24 H new ATOM 0 HB2 HIS A 64 -4.648 -1.592 -3.812 1.00 35.41 H new ATOM 0 HB3 HIS A 64 -5.277 -2.771 -2.678 1.00 35.41 H new ATOM 0 HD2 HIS A 64 -7.135 -1.290 -0.764 1.00 12.41 H new ATOM 0 HE1 HIS A 64 -8.766 0.615 -4.157 1.00 24.52 H new ATOM 0 HE2 HIS A 64 -9.205 -0.024 -1.732 1.00 60.44 H new ATOM 910 N THR A 65 -2.619 -3.222 -1.320 1.00 65.01 N ATOM 911 CA THR A 65 -1.497 -4.157 -1.472 1.00 1.13 C ATOM 912 C THR A 65 -1.408 -4.702 -2.915 1.00 21.24 C ATOM 913 O THR A 65 -0.338 -4.704 -3.530 1.00 1.14 O ATOM 914 CB THR A 65 -1.671 -5.335 -0.467 1.00 20.23 C ATOM 915 OG1 THR A 65 -2.962 -5.946 -0.650 1.00 52.22 O ATOM 916 CG2 THR A 65 -1.542 -4.864 0.988 1.00 20.42 C ATOM 0 H THR A 65 -3.299 -3.513 -0.618 1.00 65.01 H new ATOM 0 HA THR A 65 -0.571 -3.623 -1.262 1.00 1.13 H new ATOM 0 HB THR A 65 -0.879 -6.057 -0.666 1.00 20.23 H new ATOM 0 HG1 THR A 65 -3.066 -6.687 -0.017 1.00 52.22 H new ATOM 0 HG21 THR A 65 -1.669 -5.714 1.658 1.00 20.42 H new ATOM 0 HG22 THR A 65 -0.556 -4.425 1.142 1.00 20.42 H new ATOM 0 HG23 THR A 65 -2.309 -4.118 1.198 1.00 20.42 H new ATOM 924 N PHE A 66 -2.572 -5.122 -3.439 1.00 74.13 N ATOM 925 CA PHE A 66 -2.699 -5.709 -4.781 1.00 4.24 C ATOM 926 C PHE A 66 -2.501 -4.676 -5.913 1.00 75.52 C ATOM 927 O PHE A 66 -2.116 -5.065 -7.018 1.00 32.24 O ATOM 928 CB PHE A 66 -4.062 -6.450 -4.927 1.00 44.23 C ATOM 929 CG PHE A 66 -5.315 -5.609 -4.650 1.00 64.00 C ATOM 930 CD1 PHE A 66 -5.919 -4.860 -5.665 1.00 75.42 C ATOM 931 CD2 PHE A 66 -5.901 -5.586 -3.379 1.00 22.44 C ATOM 932 CE1 PHE A 66 -7.059 -4.119 -5.420 1.00 53.13 C ATOM 933 CE2 PHE A 66 -7.044 -4.848 -3.140 1.00 4.53 C ATOM 934 CZ PHE A 66 -7.621 -4.115 -4.160 1.00 15.34 C ATOM 0 H PHE A 66 -3.458 -5.062 -2.937 1.00 74.13 H new ATOM 0 HA PHE A 66 -1.891 -6.433 -4.887 1.00 4.24 H new ATOM 0 HB2 PHE A 66 -4.131 -6.847 -5.940 1.00 44.23 H new ATOM 0 HB3 PHE A 66 -4.064 -7.304 -4.249 1.00 44.23 H new ATOM 0 HD1 PHE A 66 -5.488 -4.861 -6.655 1.00 75.42 H new ATOM 0 HD2 PHE A 66 -5.454 -6.152 -2.575 1.00 22.44 H new ATOM 0 HE1 PHE A 66 -7.510 -3.543 -6.215 1.00 53.13 H new ATOM 0 HE2 PHE A 66 -7.487 -4.844 -2.155 1.00 4.53 H new ATOM 0 HZ PHE A 66 -8.514 -3.538 -3.970 1.00 15.34 H new ATOM 944 N CYS A 67 -2.741 -3.363 -5.636 1.00 34.02 N ATOM 945 CA CYS A 67 -2.623 -2.293 -6.678 1.00 70.55 C ATOM 946 C CYS A 67 -1.254 -1.590 -6.614 1.00 71.31 C ATOM 947 O CYS A 67 -1.086 -0.474 -7.116 1.00 51.23 O ATOM 948 CB CYS A 67 -3.761 -1.259 -6.552 1.00 33.23 C ATOM 949 SG CYS A 67 -3.633 -0.144 -5.126 1.00 33.43 S ATOM 0 H CYS A 67 -3.014 -3.020 -4.715 1.00 34.02 H new ATOM 0 HA CYS A 67 -2.709 -2.782 -7.648 1.00 70.55 H new ATOM 0 HB2 CYS A 67 -3.788 -0.659 -7.462 1.00 33.23 H new ATOM 0 HB3 CYS A 67 -4.710 -1.792 -6.493 1.00 33.23 H new ATOM 0 HG CYS A 67 -4.285 0.953 -5.373 1.00 33.43 H new ATOM 954 N LEU A 68 -0.281 -2.273 -6.005 1.00 71.45 N ATOM 955 CA LEU A 68 1.128 -1.845 -5.964 1.00 15.55 C ATOM 956 C LEU A 68 1.974 -2.759 -6.857 1.00 42.54 C ATOM 957 O LEU A 68 1.549 -3.862 -7.208 1.00 33.53 O ATOM 958 CB LEU A 68 1.635 -1.865 -4.494 1.00 12.42 C ATOM 959 CG LEU A 68 1.057 -0.742 -3.580 1.00 14.34 C ATOM 960 CD1 LEU A 68 1.361 -1.018 -2.093 1.00 0.34 C ATOM 961 CD2 LEU A 68 1.599 0.634 -4.009 1.00 1.32 C ATOM 0 H LEU A 68 -0.448 -3.153 -5.518 1.00 71.45 H new ATOM 0 HA LEU A 68 1.217 -0.827 -6.343 1.00 15.55 H new ATOM 0 HB2 LEU A 68 1.390 -2.832 -4.055 1.00 12.42 H new ATOM 0 HB3 LEU A 68 2.722 -1.784 -4.500 1.00 12.42 H new ATOM 0 HG LEU A 68 -0.027 -0.735 -3.697 1.00 14.34 H new ATOM 0 HD11 LEU A 68 0.945 -0.217 -1.482 1.00 0.34 H new ATOM 0 HD12 LEU A 68 0.913 -1.968 -1.800 1.00 0.34 H new ATOM 0 HD13 LEU A 68 2.440 -1.064 -1.945 1.00 0.34 H new ATOM 0 HD21 LEU A 68 1.185 1.406 -3.360 1.00 1.32 H new ATOM 0 HD22 LEU A 68 2.686 0.638 -3.930 1.00 1.32 H new ATOM 0 HD23 LEU A 68 1.310 0.833 -5.041 1.00 1.32 H new ATOM 973 N LEU A 69 3.161 -2.271 -7.265 1.00 51.53 N ATOM 974 CA LEU A 69 4.153 -3.068 -8.012 1.00 74.11 C ATOM 975 C LEU A 69 5.522 -2.980 -7.295 1.00 33.34 C ATOM 976 O LEU A 69 6.096 -1.893 -7.220 1.00 33.54 O ATOM 977 CB LEU A 69 4.244 -2.605 -9.498 1.00 24.34 C ATOM 978 CG LEU A 69 3.008 -2.955 -10.387 1.00 21.44 C ATOM 979 CD1 LEU A 69 3.157 -2.391 -11.813 1.00 64.12 C ATOM 980 CD2 LEU A 69 2.762 -4.480 -10.416 1.00 72.54 C ATOM 0 H LEU A 69 3.459 -1.312 -7.086 1.00 51.53 H new ATOM 0 HA LEU A 69 3.837 -4.111 -8.031 1.00 74.11 H new ATOM 0 HB2 LEU A 69 4.388 -1.525 -9.516 1.00 24.34 H new ATOM 0 HB3 LEU A 69 5.131 -3.053 -9.946 1.00 24.34 H new ATOM 0 HG LEU A 69 2.136 -2.480 -9.938 1.00 21.44 H new ATOM 0 HD11 LEU A 69 2.279 -2.654 -12.402 1.00 64.12 H new ATOM 0 HD12 LEU A 69 3.251 -1.306 -11.767 1.00 64.12 H new ATOM 0 HD13 LEU A 69 4.047 -2.813 -12.280 1.00 64.12 H new ATOM 0 HD21 LEU A 69 1.896 -4.697 -11.042 1.00 72.54 H new ATOM 0 HD22 LEU A 69 3.639 -4.982 -10.824 1.00 72.54 H new ATOM 0 HD23 LEU A 69 2.577 -4.838 -9.403 1.00 72.54 H new ATOM 992 N PRO A 70 6.075 -4.111 -6.724 1.00 41.52 N ATOM 993 CA PRO A 70 5.422 -5.452 -6.705 1.00 74.32 C ATOM 994 C PRO A 70 4.253 -5.532 -5.668 1.00 23.24 C ATOM 995 O PRO A 70 4.345 -4.927 -4.588 1.00 44.33 O ATOM 996 CB PRO A 70 6.595 -6.394 -6.332 1.00 43.13 C ATOM 997 CG PRO A 70 7.507 -5.553 -5.487 1.00 35.24 C ATOM 998 CD PRO A 70 7.410 -4.146 -6.052 1.00 4.15 C ATOM 0 HA PRO A 70 4.946 -5.707 -7.652 1.00 74.32 H new ATOM 0 HB2 PRO A 70 6.242 -7.268 -5.784 1.00 43.13 H new ATOM 0 HB3 PRO A 70 7.106 -6.761 -7.222 1.00 43.13 H new ATOM 0 HG2 PRO A 70 7.203 -5.576 -4.440 1.00 35.24 H new ATOM 0 HG3 PRO A 70 8.532 -5.922 -5.530 1.00 35.24 H new ATOM 0 HD2 PRO A 70 7.479 -3.395 -5.265 1.00 4.15 H new ATOM 0 HD3 PRO A 70 8.216 -3.944 -6.757 1.00 4.15 H new ATOM 1006 N PRO A 71 3.118 -6.246 -6.002 1.00 3.54 N ATOM 1007 CA PRO A 71 1.943 -6.337 -5.107 1.00 63.30 C ATOM 1008 C PRO A 71 2.257 -7.138 -3.831 1.00 63.33 C ATOM 1009 O PRO A 71 2.858 -8.226 -3.898 1.00 42.30 O ATOM 1010 CB PRO A 71 0.871 -7.041 -5.981 1.00 72.00 C ATOM 1011 CG PRO A 71 1.658 -7.831 -6.984 1.00 5.23 C ATOM 1012 CD PRO A 71 2.901 -7.010 -7.264 1.00 64.42 C ATOM 0 HA PRO A 71 1.615 -5.363 -4.745 1.00 63.30 H new ATOM 0 HB2 PRO A 71 0.232 -7.688 -5.380 1.00 72.00 H new ATOM 0 HB3 PRO A 71 0.220 -6.316 -6.470 1.00 72.00 H new ATOM 0 HG2 PRO A 71 1.918 -8.814 -6.592 1.00 5.23 H new ATOM 0 HG3 PRO A 71 1.082 -7.993 -7.895 1.00 5.23 H new ATOM 0 HD2 PRO A 71 3.755 -7.645 -7.498 1.00 64.42 H new ATOM 0 HD3 PRO A 71 2.757 -6.344 -8.115 1.00 64.42 H new ATOM 1020 N LEU A 72 1.853 -6.596 -2.670 1.00 0.12 N ATOM 1021 CA LEU A 72 2.128 -7.202 -1.363 1.00 14.23 C ATOM 1022 C LEU A 72 1.075 -8.284 -1.068 1.00 73.22 C ATOM 1023 O LEU A 72 0.119 -8.066 -0.317 1.00 4.04 O ATOM 1024 CB LEU A 72 2.176 -6.104 -0.262 1.00 24.24 C ATOM 1025 CG LEU A 72 3.139 -4.902 -0.541 1.00 2.44 C ATOM 1026 CD1 LEU A 72 3.058 -3.851 0.581 1.00 74.31 C ATOM 1027 CD2 LEU A 72 4.597 -5.374 -0.763 1.00 21.50 C ATOM 0 H LEU A 72 1.326 -5.724 -2.615 1.00 0.12 H new ATOM 0 HA LEU A 72 3.105 -7.685 -1.373 1.00 14.23 H new ATOM 0 HB2 LEU A 72 1.168 -5.713 -0.121 1.00 24.24 H new ATOM 0 HB3 LEU A 72 2.471 -6.571 0.678 1.00 24.24 H new ATOM 0 HG LEU A 72 2.808 -4.430 -1.466 1.00 2.44 H new ATOM 0 HD11 LEU A 72 3.738 -3.029 0.359 1.00 74.31 H new ATOM 0 HD12 LEU A 72 2.039 -3.471 0.650 1.00 74.31 H new ATOM 0 HD13 LEU A 72 3.340 -4.309 1.529 1.00 74.31 H new ATOM 0 HD21 LEU A 72 5.234 -4.510 -0.954 1.00 21.50 H new ATOM 0 HD22 LEU A 72 4.950 -5.896 0.126 1.00 21.50 H new ATOM 0 HD23 LEU A 72 4.635 -6.048 -1.618 1.00 21.50 H new ATOM 1039 N THR A 73 1.249 -9.442 -1.734 1.00 70.22 N ATOM 1040 CA THR A 73 0.414 -10.639 -1.540 1.00 34.43 C ATOM 1041 C THR A 73 0.500 -11.124 -0.074 1.00 23.12 C ATOM 1042 O THR A 73 -0.481 -11.612 0.505 1.00 24.14 O ATOM 1043 CB THR A 73 0.856 -11.759 -2.534 1.00 21.44 C ATOM 1044 OG1 THR A 73 2.266 -12.023 -2.377 1.00 20.03 O ATOM 1045 CG2 THR A 73 0.578 -11.361 -3.998 1.00 44.42 C ATOM 0 H THR A 73 1.983 -9.572 -2.430 1.00 70.22 H new ATOM 0 HA THR A 73 -0.627 -10.389 -1.746 1.00 34.43 H new ATOM 0 HB THR A 73 0.276 -12.653 -2.304 1.00 21.44 H new ATOM 0 HG1 THR A 73 2.538 -12.728 -3.001 1.00 20.03 H new ATOM 0 HG21 THR A 73 0.899 -12.165 -4.661 1.00 44.42 H new ATOM 0 HG22 THR A 73 -0.489 -11.185 -4.131 1.00 44.42 H new ATOM 0 HG23 THR A 73 1.128 -10.451 -4.238 1.00 44.42 H new ATOM 1053 N SER A 74 1.695 -10.960 0.504 1.00 71.52 N ATOM 1054 CA SER A 74 1.921 -11.056 1.943 1.00 63.11 C ATOM 1055 C SER A 74 1.706 -9.658 2.548 1.00 71.30 C ATOM 1056 O SER A 74 2.528 -8.752 2.361 1.00 24.30 O ATOM 1057 CB SER A 74 3.339 -11.569 2.227 1.00 5.22 C ATOM 1058 OG SER A 74 3.563 -12.848 1.639 1.00 54.12 O ATOM 0 H SER A 74 2.542 -10.754 -0.026 1.00 71.52 H new ATOM 0 HA SER A 74 1.225 -11.764 2.393 1.00 63.11 H new ATOM 0 HB2 SER A 74 4.068 -10.857 1.840 1.00 5.22 H new ATOM 0 HB3 SER A 74 3.495 -11.631 3.304 1.00 5.22 H new ATOM 0 HG SER A 74 4.476 -13.144 1.838 1.00 54.12 H new ATOM 1064 N ILE A 75 0.563 -9.494 3.203 1.00 42.40 N ATOM 1065 CA ILE A 75 0.105 -8.214 3.775 1.00 53.44 C ATOM 1066 C ILE A 75 0.608 -8.075 5.229 1.00 45.21 C ATOM 1067 O ILE A 75 0.356 -8.971 6.035 1.00 61.41 O ATOM 1068 CB ILE A 75 -1.472 -8.122 3.750 1.00 2.34 C ATOM 1069 CG1 ILE A 75 -1.996 -8.358 2.298 1.00 1.33 C ATOM 1070 CG2 ILE A 75 -1.957 -6.761 4.318 1.00 15.35 C ATOM 1071 CD1 ILE A 75 -3.506 -8.311 2.128 1.00 4.42 C ATOM 0 H ILE A 75 -0.093 -10.259 3.360 1.00 42.40 H new ATOM 0 HA ILE A 75 0.512 -7.404 3.170 1.00 53.44 H new ATOM 0 HB ILE A 75 -1.882 -8.903 4.391 1.00 2.34 H new ATOM 0 HG12 ILE A 75 -1.551 -7.608 1.644 1.00 1.33 H new ATOM 0 HG13 ILE A 75 -1.640 -9.330 1.956 1.00 1.33 H new ATOM 0 HG21 ILE A 75 -3.046 -6.722 4.290 1.00 15.35 H new ATOM 0 HG22 ILE A 75 -1.616 -6.654 5.348 1.00 15.35 H new ATOM 0 HG23 ILE A 75 -1.550 -5.949 3.715 1.00 15.35 H new ATOM 0 HD11 ILE A 75 -3.760 -8.487 1.083 1.00 4.42 H new ATOM 0 HD12 ILE A 75 -3.966 -9.080 2.748 1.00 4.42 H new ATOM 0 HD13 ILE A 75 -3.876 -7.332 2.431 1.00 4.42 H new ATOM 1083 N PRO A 76 1.352 -6.974 5.577 1.00 54.01 N ATOM 1084 CA PRO A 76 1.675 -6.640 6.975 1.00 3.41 C ATOM 1085 C PRO A 76 0.601 -5.704 7.589 1.00 64.54 C ATOM 1086 O PRO A 76 0.591 -4.493 7.328 1.00 35.11 O ATOM 1087 CB PRO A 76 3.068 -5.970 6.830 1.00 30.40 C ATOM 1088 CG PRO A 76 3.046 -5.289 5.478 1.00 12.30 C ATOM 1089 CD PRO A 76 1.975 -5.997 4.641 1.00 2.33 C ATOM 0 HA PRO A 76 1.690 -7.491 7.656 1.00 3.41 H new ATOM 0 HB2 PRO A 76 3.243 -5.251 7.630 1.00 30.40 H new ATOM 0 HB3 PRO A 76 3.867 -6.709 6.885 1.00 30.40 H new ATOM 0 HG2 PRO A 76 2.816 -4.229 5.583 1.00 12.30 H new ATOM 0 HG3 PRO A 76 4.021 -5.357 4.995 1.00 12.30 H new ATOM 0 HD2 PRO A 76 1.239 -5.290 4.258 1.00 2.33 H new ATOM 0 HD3 PRO A 76 2.413 -6.499 3.778 1.00 2.33 H new ATOM 1097 N LYS A 77 -0.372 -6.300 8.312 1.00 23.52 N ATOM 1098 CA LYS A 77 -1.427 -5.540 9.026 1.00 20.00 C ATOM 1099 C LYS A 77 -0.861 -4.785 10.274 1.00 64.52 C ATOM 1100 O LYS A 77 -1.124 -5.158 11.428 1.00 63.00 O ATOM 1101 CB LYS A 77 -2.613 -6.482 9.410 1.00 34.12 C ATOM 1102 CG LYS A 77 -3.859 -5.757 9.973 1.00 74.42 C ATOM 1103 CD LYS A 77 -4.935 -6.725 10.521 1.00 15.15 C ATOM 1104 CE LYS A 77 -6.126 -5.971 11.136 1.00 41.52 C ATOM 1105 NZ LYS A 77 -7.144 -6.883 11.733 1.00 43.44 N ATOM 0 H LYS A 77 -0.450 -7.311 8.418 1.00 23.52 H new ATOM 0 HA LYS A 77 -1.806 -4.776 8.347 1.00 20.00 H new ATOM 0 HB2 LYS A 77 -2.908 -7.050 8.528 1.00 34.12 H new ATOM 0 HB3 LYS A 77 -2.263 -7.201 10.150 1.00 34.12 H new ATOM 0 HG2 LYS A 77 -3.548 -5.081 10.770 1.00 74.42 H new ATOM 0 HG3 LYS A 77 -4.299 -5.143 9.188 1.00 74.42 H new ATOM 0 HD2 LYS A 77 -5.289 -7.368 9.715 1.00 15.15 H new ATOM 0 HD3 LYS A 77 -4.489 -7.375 11.274 1.00 15.15 H new ATOM 0 HE2 LYS A 77 -5.761 -5.290 11.904 1.00 41.52 H new ATOM 0 HE3 LYS A 77 -6.599 -5.360 10.367 1.00 41.52 H new ATOM 0 HZ1 LYS A 77 -7.923 -6.321 12.132 1.00 43.44 H new ATOM 0 HZ2 LYS A 77 -7.516 -7.517 10.997 1.00 43.44 H new ATOM 0 HZ3 LYS A 77 -6.704 -7.448 12.487 1.00 43.44 H new ATOM 1119 N GLY A 78 0.009 -3.795 10.019 1.00 42.13 N ATOM 1120 CA GLY A 78 0.394 -2.791 11.002 1.00 65.31 C ATOM 1121 C GLY A 78 0.942 -1.554 10.321 1.00 62.45 C ATOM 1122 O GLY A 78 0.681 -1.339 9.132 1.00 43.22 O ATOM 0 H GLY A 78 0.464 -3.675 9.114 1.00 42.13 H new ATOM 0 HA2 GLY A 78 -0.469 -2.524 11.612 1.00 65.31 H new ATOM 0 HA3 GLY A 78 1.145 -3.204 11.675 1.00 65.31 H new ATOM 1126 N GLU A 79 1.719 -0.755 11.068 1.00 71.54 N ATOM 1127 CA GLU A 79 2.358 0.473 10.552 1.00 70.02 C ATOM 1128 C GLU A 79 3.324 0.137 9.393 1.00 63.15 C ATOM 1129 O GLU A 79 4.410 -0.411 9.623 1.00 70.53 O ATOM 1130 CB GLU A 79 3.110 1.226 11.694 1.00 72.30 C ATOM 1131 CG GLU A 79 2.208 1.900 12.757 1.00 73.10 C ATOM 1132 CD GLU A 79 1.296 0.941 13.544 1.00 20.04 C ATOM 1133 OE1 GLU A 79 1.807 0.186 14.396 1.00 12.22 O ATOM 1134 OE2 GLU A 79 0.066 0.917 13.296 1.00 0.05 O ATOM 0 H GLU A 79 1.925 -0.940 12.050 1.00 71.54 H new ATOM 0 HA GLU A 79 1.577 1.129 10.168 1.00 70.02 H new ATOM 0 HB2 GLU A 79 3.769 0.519 12.198 1.00 72.30 H new ATOM 0 HB3 GLU A 79 3.745 1.990 11.245 1.00 72.30 H new ATOM 0 HG2 GLU A 79 2.843 2.434 13.464 1.00 73.10 H new ATOM 0 HG3 GLU A 79 1.585 2.645 12.262 1.00 73.10 H new ATOM 1141 N TRP A 80 2.892 0.424 8.150 1.00 34.24 N ATOM 1142 CA TRP A 80 3.663 0.162 6.925 1.00 30.32 C ATOM 1143 C TRP A 80 4.198 1.490 6.363 1.00 1.03 C ATOM 1144 O TRP A 80 3.655 2.554 6.664 1.00 13.13 O ATOM 1145 CB TRP A 80 2.739 -0.571 5.915 1.00 71.13 C ATOM 1146 CG TRP A 80 3.303 -0.752 4.517 1.00 14.01 C ATOM 1147 CD1 TRP A 80 4.248 -1.649 4.102 1.00 5.54 C ATOM 1148 CD2 TRP A 80 2.906 -0.018 3.348 1.00 11.42 C ATOM 1149 NE1 TRP A 80 4.467 -1.512 2.754 1.00 22.14 N ATOM 1150 CE2 TRP A 80 3.649 -0.520 2.267 1.00 32.25 C ATOM 1151 CE3 TRP A 80 1.995 1.022 3.124 1.00 33.11 C ATOM 1152 CZ2 TRP A 80 3.498 -0.030 0.972 1.00 74.44 C ATOM 1153 CZ3 TRP A 80 1.839 1.505 1.839 1.00 43.44 C ATOM 1154 CH2 TRP A 80 2.588 0.977 0.777 1.00 54.34 C ATOM 0 H TRP A 80 1.983 0.851 7.969 1.00 34.24 H new ATOM 0 HA TRP A 80 4.524 -0.474 7.129 1.00 30.32 H new ATOM 0 HB2 TRP A 80 2.497 -1.554 6.319 1.00 71.13 H new ATOM 0 HB3 TRP A 80 1.803 -0.018 5.840 1.00 71.13 H new ATOM 0 HD1 TRP A 80 4.749 -2.361 4.741 1.00 5.54 H new ATOM 0 HE1 TRP A 80 5.129 -2.058 2.203 1.00 22.14 H new ATOM 0 HE3 TRP A 80 1.425 1.439 3.941 1.00 33.11 H new ATOM 0 HZ2 TRP A 80 4.076 -0.429 0.152 1.00 74.44 H new ATOM 0 HZ3 TRP A 80 1.132 2.299 1.650 1.00 43.44 H new ATOM 0 HH2 TRP A 80 2.445 1.373 -0.218 1.00 54.34 H new ATOM 1165 N LEU A 81 5.293 1.421 5.590 1.00 42.03 N ATOM 1166 CA LEU A 81 5.903 2.587 4.941 1.00 33.45 C ATOM 1167 C LEU A 81 5.884 2.393 3.416 1.00 54.23 C ATOM 1168 O LEU A 81 6.336 1.359 2.907 1.00 23.04 O ATOM 1169 CB LEU A 81 7.350 2.788 5.463 1.00 32.14 C ATOM 1170 CG LEU A 81 7.497 3.050 6.996 1.00 1.12 C ATOM 1171 CD1 LEU A 81 8.978 3.262 7.390 1.00 50.11 C ATOM 1172 CD2 LEU A 81 6.627 4.240 7.447 1.00 30.10 C ATOM 0 H LEU A 81 5.782 0.547 5.398 1.00 42.03 H new ATOM 0 HA LEU A 81 5.331 3.483 5.182 1.00 33.45 H new ATOM 0 HB2 LEU A 81 7.933 1.903 5.209 1.00 32.14 H new ATOM 0 HB3 LEU A 81 7.795 3.627 4.927 1.00 32.14 H new ATOM 0 HG LEU A 81 7.139 2.162 7.516 1.00 1.12 H new ATOM 0 HD11 LEU A 81 9.047 3.442 8.463 1.00 50.11 H new ATOM 0 HD12 LEU A 81 9.554 2.373 7.134 1.00 50.11 H new ATOM 0 HD13 LEU A 81 9.378 4.121 6.852 1.00 50.11 H new ATOM 0 HD21 LEU A 81 6.752 4.396 8.518 1.00 30.10 H new ATOM 0 HD22 LEU A 81 6.933 5.138 6.911 1.00 30.10 H new ATOM 0 HD23 LEU A 81 5.580 4.028 7.231 1.00 30.10 H new ATOM 1184 N CYS A 82 5.346 3.390 2.697 1.00 24.34 N ATOM 1185 CA CYS A 82 5.244 3.356 1.224 1.00 43.35 C ATOM 1186 C CYS A 82 6.572 3.823 0.589 1.00 72.14 C ATOM 1187 O CYS A 82 7.439 4.331 1.309 1.00 50.22 O ATOM 1188 CB CYS A 82 4.070 4.248 0.758 1.00 22.22 C ATOM 1189 SG CYS A 82 4.395 6.020 0.904 1.00 44.54 S ATOM 0 H CYS A 82 4.970 4.241 3.115 1.00 24.34 H new ATOM 0 HA CYS A 82 5.051 2.333 0.901 1.00 43.35 H new ATOM 0 HB2 CYS A 82 3.840 4.015 -0.282 1.00 22.22 H new ATOM 0 HB3 CYS A 82 3.184 4.001 1.344 1.00 22.22 H new ATOM 0 HG CYS A 82 4.828 6.285 2.101 1.00 44.54 H new ATOM 1194 N PRO A 83 6.782 3.623 -0.758 1.00 74.03 N ATOM 1195 CA PRO A 83 7.913 4.245 -1.502 1.00 43.34 C ATOM 1196 C PRO A 83 8.161 5.728 -1.129 1.00 25.15 C ATOM 1197 O PRO A 83 9.309 6.130 -0.971 1.00 75.44 O ATOM 1198 CB PRO A 83 7.467 4.098 -2.965 1.00 1.34 C ATOM 1199 CG PRO A 83 6.723 2.789 -2.989 1.00 62.01 C ATOM 1200 CD PRO A 83 6.002 2.700 -1.652 1.00 70.21 C ATOM 0 HA PRO A 83 8.867 3.769 -1.275 1.00 43.34 H new ATOM 0 HB2 PRO A 83 6.828 4.926 -3.273 1.00 1.34 H new ATOM 0 HB3 PRO A 83 8.320 4.085 -3.643 1.00 1.34 H new ATOM 0 HG2 PRO A 83 6.016 2.756 -3.818 1.00 62.01 H new ATOM 0 HG3 PRO A 83 7.408 1.952 -3.121 1.00 62.01 H new ATOM 0 HD2 PRO A 83 4.961 3.012 -1.738 1.00 70.21 H new ATOM 0 HD3 PRO A 83 5.998 1.680 -1.267 1.00 70.21 H new ATOM 1208 N ARG A 84 7.071 6.513 -0.939 1.00 52.32 N ATOM 1209 CA ARG A 84 7.156 7.950 -0.567 1.00 32.34 C ATOM 1210 C ARG A 84 7.843 8.141 0.808 1.00 51.45 C ATOM 1211 O ARG A 84 8.694 9.027 0.948 1.00 40.33 O ATOM 1212 CB ARG A 84 5.744 8.602 -0.570 1.00 45.45 C ATOM 1213 CG ARG A 84 5.730 10.149 -0.429 1.00 30.45 C ATOM 1214 CD ARG A 84 4.310 10.740 -0.384 1.00 43.25 C ATOM 1215 NE ARG A 84 4.309 12.211 -0.487 1.00 25.43 N ATOM 1216 CZ ARG A 84 4.165 13.064 0.535 1.00 4.43 C ATOM 1217 NH1 ARG A 84 4.026 12.626 1.781 1.00 65.32 N ATOM 1218 NH2 ARG A 84 4.149 14.372 0.295 1.00 34.10 N ATOM 0 H ARG A 84 6.115 6.172 -1.038 1.00 52.32 H new ATOM 0 HA ARG A 84 7.771 8.450 -1.316 1.00 32.34 H new ATOM 0 HB2 ARG A 84 5.239 8.333 -1.498 1.00 45.45 H new ATOM 0 HB3 ARG A 84 5.162 8.173 0.246 1.00 45.45 H new ATOM 0 HG2 ARG A 84 6.262 10.430 0.480 1.00 30.45 H new ATOM 0 HG3 ARG A 84 6.273 10.589 -1.265 1.00 30.45 H new ATOM 0 HD2 ARG A 84 3.719 10.321 -1.199 1.00 43.25 H new ATOM 0 HD3 ARG A 84 3.825 10.443 0.546 1.00 43.25 H new ATOM 0 HE ARG A 84 4.428 12.613 -1.417 1.00 25.43 H new ATOM 0 HH11 ARG A 84 4.028 11.624 1.973 1.00 65.32 H new ATOM 0 HH12 ARG A 84 3.918 13.291 2.546 1.00 65.32 H new ATOM 0 HH21 ARG A 84 4.246 14.716 -0.660 1.00 34.10 H new ATOM 0 HH22 ARG A 84 4.040 15.031 1.066 1.00 34.10 H new ATOM 1232 N CYS A 85 7.493 7.286 1.802 1.00 71.43 N ATOM 1233 CA CYS A 85 8.148 7.292 3.138 1.00 54.52 C ATOM 1234 C CYS A 85 9.659 7.034 3.003 1.00 44.10 C ATOM 1235 O CYS A 85 10.478 7.716 3.615 1.00 41.53 O ATOM 1236 CB CYS A 85 7.559 6.202 4.062 1.00 42.11 C ATOM 1237 SG CYS A 85 5.780 6.307 4.372 1.00 24.21 S ATOM 0 H CYS A 85 6.761 6.583 1.705 1.00 71.43 H new ATOM 0 HA CYS A 85 7.968 8.275 3.573 1.00 54.52 H new ATOM 0 HB2 CYS A 85 7.775 5.227 3.625 1.00 42.11 H new ATOM 0 HB3 CYS A 85 8.078 6.245 5.019 1.00 42.11 H new ATOM 0 HG CYS A 85 5.260 7.223 3.610 1.00 24.21 H new ATOM 1242 N VAL A 86 9.986 6.035 2.173 1.00 14.14 N ATOM 1243 CA VAL A 86 11.364 5.587 1.937 1.00 41.41 C ATOM 1244 C VAL A 86 12.186 6.670 1.182 1.00 24.22 C ATOM 1245 O VAL A 86 13.386 6.828 1.435 1.00 61.53 O ATOM 1246 CB VAL A 86 11.365 4.216 1.159 1.00 3.13 C ATOM 1247 CG1 VAL A 86 12.790 3.662 0.978 1.00 41.54 C ATOM 1248 CG2 VAL A 86 10.472 3.170 1.874 1.00 44.11 C ATOM 0 H VAL A 86 9.293 5.509 1.641 1.00 14.14 H new ATOM 0 HA VAL A 86 11.847 5.432 2.902 1.00 41.41 H new ATOM 0 HB VAL A 86 10.953 4.411 0.169 1.00 3.13 H new ATOM 0 HG11 VAL A 86 12.747 2.716 0.437 1.00 41.54 H new ATOM 0 HG12 VAL A 86 13.389 4.376 0.413 1.00 41.54 H new ATOM 0 HG13 VAL A 86 13.245 3.501 1.955 1.00 41.54 H new ATOM 0 HG21 VAL A 86 10.491 2.234 1.316 1.00 44.11 H new ATOM 0 HG22 VAL A 86 10.848 2.999 2.883 1.00 44.11 H new ATOM 0 HG23 VAL A 86 9.448 3.541 1.927 1.00 44.11 H new ATOM 1258 N VAL A 87 11.516 7.437 0.295 1.00 31.15 N ATOM 1259 CA VAL A 87 12.150 8.537 -0.469 1.00 51.14 C ATOM 1260 C VAL A 87 12.458 9.757 0.442 1.00 41.31 C ATOM 1261 O VAL A 87 13.381 10.524 0.142 1.00 12.33 O ATOM 1262 CB VAL A 87 11.273 8.937 -1.736 1.00 21.25 C ATOM 1263 CG1 VAL A 87 11.733 10.251 -2.425 1.00 62.43 C ATOM 1264 CG2 VAL A 87 11.264 7.784 -2.770 1.00 33.53 C ATOM 0 H VAL A 87 10.525 7.313 0.088 1.00 31.15 H new ATOM 0 HA VAL A 87 13.107 8.176 -0.845 1.00 51.14 H new ATOM 0 HB VAL A 87 10.266 9.116 -1.359 1.00 21.25 H new ATOM 0 HG11 VAL A 87 11.089 10.459 -3.279 1.00 62.43 H new ATOM 0 HG12 VAL A 87 11.671 11.075 -1.715 1.00 62.43 H new ATOM 0 HG13 VAL A 87 12.763 10.142 -2.765 1.00 62.43 H new ATOM 0 HG21 VAL A 87 10.660 8.072 -3.631 1.00 33.53 H new ATOM 0 HG22 VAL A 87 12.284 7.578 -3.095 1.00 33.53 H new ATOM 0 HG23 VAL A 87 10.841 6.889 -2.313 1.00 33.53 H new