USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 468 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 104 ASN : amide:sc= 0.254 X(o=-0.03,f=-0.05) USER MOD Set 1.2: A 108 ASN :FLIP amide:sc= -0.284 X(o=-0.05,f=-0.03) USER MOD Single : A 51 ASN : amide:sc= 1.16 K(o=1.2,f=-0.025) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= 0.776 K(o=0.78,f=0) USER MOD Single : A 57 HIS : no HD1:sc= -3.68! C(o=-3.7!,f=-7!) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 SER OG : rot 72:sc= 1.28 USER MOD Single : A 86 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 87 ASN : amide:sc= -0.0927 X(o=-0.093,f=-0.031) USER MOD Single : A 88 TYR OH : rot 180:sc= 0 USER MOD Single : A 92 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.04) USER MOD Single : A 95 TYR OH : rot 180:sc= 0 USER MOD Single : A 100 ASN : amide:sc= 0.546 K(o=0.55,f=-0.078) USER MOD Single : A 101 ASN : amide:sc=-0.00347 X(o=-0.0035,f=0) USER MOD Single : A 109 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 TYR OH : rot 25:sc= 1.24 USER MOD Single : A 112 GLN : amide:sc= -0.0258 X(o=-0.026,f=0) USER MOD Single : A 115 GLN : amide:sc= -0.0941 X(o=-0.094,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 393 N VAL A 50 1.487 11.261 -2.163 1.00 52.53 N ATOM 394 CA VAL A 50 2.781 10.643 -1.943 1.00 21.33 C ATOM 395 C VAL A 50 2.766 9.215 -2.486 1.00 21.43 C ATOM 396 O VAL A 50 3.685 8.854 -3.225 1.00 54.52 O ATOM 397 CB VAL A 50 3.130 10.709 -0.441 1.00 40.33 C ATOM 398 CG1 VAL A 50 4.274 9.760 -0.075 1.00 3.42 C ATOM 399 CG2 VAL A 50 3.495 12.147 -0.051 1.00 63.14 C ATOM 0 HA VAL A 50 3.561 11.181 -2.481 1.00 21.33 H new ATOM 0 HB VAL A 50 2.249 10.390 0.116 1.00 40.33 H new ATOM 0 HG11 VAL A 50 4.486 9.840 0.991 1.00 3.42 H new ATOM 0 HG12 VAL A 50 3.987 8.736 -0.312 1.00 3.42 H new ATOM 0 HG13 VAL A 50 5.165 10.028 -0.643 1.00 3.42 H new ATOM 0 HG21 VAL A 50 3.740 12.185 1.010 1.00 63.14 H new ATOM 0 HG22 VAL A 50 4.356 12.475 -0.634 1.00 63.14 H new ATOM 0 HG23 VAL A 50 2.649 12.804 -0.252 1.00 63.14 H new ATOM 409 N ASN A 51 1.776 8.403 -2.095 1.00 44.21 N ATOM 410 CA ASN A 51 1.754 6.964 -2.329 1.00 54.11 C ATOM 411 C ASN A 51 1.988 6.646 -3.796 1.00 50.13 C ATOM 412 O ASN A 51 2.804 5.789 -4.115 1.00 25.52 O ATOM 413 CB ASN A 51 0.411 6.373 -1.883 1.00 71.15 C ATOM 414 CG ASN A 51 0.383 4.874 -2.151 1.00 73.22 C ATOM 415 OD1 ASN A 51 0.940 4.102 -1.378 1.00 63.33 O ATOM 416 ND2 ASN A 51 -0.244 4.435 -3.226 1.00 50.35 N ATOM 0 H ASN A 51 0.953 8.741 -1.597 1.00 44.21 H new ATOM 0 HA ASN A 51 2.558 6.518 -1.744 1.00 54.11 H new ATOM 0 HB2 ASN A 51 0.256 6.563 -0.821 1.00 71.15 H new ATOM 0 HB3 ASN A 51 -0.405 6.861 -2.417 1.00 71.15 H new ATOM 0 HD21 ASN A 51 -0.272 3.435 -3.428 1.00 50.35 H new ATOM 0 HD22 ASN A 51 -0.701 5.095 -3.855 1.00 50.35 H new ATOM 423 N GLU A 52 1.334 7.390 -4.680 1.00 45.22 N ATOM 424 CA GLU A 52 1.363 7.113 -6.114 1.00 54.44 C ATOM 425 C GLU A 52 2.782 7.243 -6.665 1.00 3.02 C ATOM 426 O GLU A 52 3.201 6.459 -7.520 1.00 73.44 O ATOM 427 CB GLU A 52 0.403 8.058 -6.852 1.00 41.22 C ATOM 428 CG GLU A 52 -1.051 7.946 -6.370 1.00 42.51 C ATOM 429 CD GLU A 52 -1.529 6.491 -6.353 1.00 4.34 C ATOM 430 OE1 GLU A 52 -1.928 6.000 -7.433 1.00 14.32 O1- ATOM 431 OE2 GLU A 52 -1.395 5.856 -5.282 1.00 32.14 O ATOM 0 H GLU A 52 0.770 8.201 -4.426 1.00 45.22 H new ATOM 0 HA GLU A 52 1.035 6.086 -6.276 1.00 54.44 H new ATOM 0 HB2 GLU A 52 0.744 9.085 -6.721 1.00 41.22 H new ATOM 0 HB3 GLU A 52 0.442 7.843 -7.920 1.00 41.22 H new ATOM 0 HG2 GLU A 52 -1.137 8.369 -5.369 1.00 42.51 H new ATOM 0 HG3 GLU A 52 -1.697 8.534 -7.021 1.00 42.51 H new ATOM 438 N TYR A 53 3.529 8.234 -6.174 1.00 4.40 N ATOM 439 CA TYR A 53 4.927 8.440 -6.518 1.00 63.54 C ATOM 440 C TYR A 53 5.776 7.307 -5.920 1.00 63.24 C ATOM 441 O TYR A 53 6.549 6.669 -6.634 1.00 34.31 O ATOM 442 CB TYR A 53 5.356 9.842 -6.047 1.00 61.13 C ATOM 443 CG TYR A 53 6.466 10.472 -6.868 1.00 24.52 C ATOM 444 CD1 TYR A 53 6.220 10.862 -8.199 1.00 71.14 C ATOM 445 CD2 TYR A 53 7.739 10.684 -6.308 1.00 13.23 C ATOM 446 CE1 TYR A 53 7.242 11.438 -8.974 1.00 24.15 C ATOM 447 CE2 TYR A 53 8.776 11.236 -7.083 1.00 14.12 C ATOM 448 CZ TYR A 53 8.529 11.615 -8.422 1.00 30.41 C ATOM 449 OH TYR A 53 9.535 12.130 -9.181 1.00 45.24 O ATOM 0 H TYR A 53 3.168 8.924 -5.516 1.00 4.40 H new ATOM 0 HA TYR A 53 5.078 8.403 -7.597 1.00 63.54 H new ATOM 0 HB2 TYR A 53 4.487 10.500 -6.069 1.00 61.13 H new ATOM 0 HB3 TYR A 53 5.681 9.778 -5.009 1.00 61.13 H new ATOM 0 HD1 TYR A 53 5.239 10.718 -8.627 1.00 71.14 H new ATOM 0 HD2 TYR A 53 7.922 10.421 -5.276 1.00 13.23 H new ATOM 0 HE1 TYR A 53 7.043 11.745 -9.990 1.00 24.15 H new ATOM 0 HE2 TYR A 53 9.759 11.370 -6.655 1.00 14.12 H new ATOM 0 HH TYR A 53 10.354 12.185 -8.645 1.00 45.24 H new ATOM 459 N LEU A 54 5.606 7.012 -4.622 1.00 2.22 N ATOM 460 CA LEU A 54 6.355 5.956 -3.928 1.00 43.15 C ATOM 461 C LEU A 54 6.176 4.605 -4.600 1.00 34.42 C ATOM 462 O LEU A 54 7.134 3.836 -4.607 1.00 44.12 O ATOM 463 CB LEU A 54 5.888 5.762 -2.474 1.00 34.34 C ATOM 464 CG LEU A 54 6.053 6.948 -1.518 1.00 74.51 C ATOM 465 CD1 LEU A 54 5.925 6.468 -0.060 1.00 30.42 C ATOM 466 CD2 LEU A 54 7.368 7.699 -1.732 1.00 12.23 C ATOM 0 H LEU A 54 4.942 7.502 -4.023 1.00 2.22 H new ATOM 0 HA LEU A 54 7.393 6.286 -3.961 1.00 43.15 H new ATOM 0 HB2 LEU A 54 4.833 5.488 -2.492 1.00 34.34 H new ATOM 0 HB3 LEU A 54 6.430 4.914 -2.056 1.00 34.34 H new ATOM 0 HG LEU A 54 5.255 7.657 -1.736 1.00 74.51 H new ATOM 0 HD11 LEU A 54 6.043 7.316 0.614 1.00 30.42 H new ATOM 0 HD12 LEU A 54 4.943 6.019 0.090 1.00 30.42 H new ATOM 0 HD13 LEU A 54 6.698 5.728 0.149 1.00 30.42 H new ATOM 0 HD21 LEU A 54 7.432 8.529 -1.028 1.00 12.23 H new ATOM 0 HD22 LEU A 54 8.205 7.020 -1.570 1.00 12.23 H new ATOM 0 HD23 LEU A 54 7.405 8.084 -2.751 1.00 12.23 H new ATOM 478 N ALA A 55 4.969 4.304 -5.083 1.00 73.12 N ATOM 479 CA ALA A 55 4.618 3.083 -5.783 1.00 25.22 C ATOM 480 C ALA A 55 5.305 3.074 -7.144 1.00 61.24 C ATOM 481 O ALA A 55 5.992 2.106 -7.462 1.00 11.24 O ATOM 482 CB ALA A 55 3.093 2.989 -5.930 1.00 53.04 C ATOM 0 H ALA A 55 4.177 4.940 -4.988 1.00 73.12 H new ATOM 0 HA ALA A 55 4.955 2.215 -5.216 1.00 25.22 H new ATOM 0 HB1 ALA A 55 2.834 2.070 -6.456 1.00 53.04 H new ATOM 0 HB2 ALA A 55 2.632 2.984 -4.942 1.00 53.04 H new ATOM 0 HB3 ALA A 55 2.728 3.846 -6.496 1.00 53.04 H new ATOM 488 N GLN A 56 5.154 4.156 -7.919 1.00 43.11 N ATOM 489 CA GLN A 56 5.802 4.325 -9.216 1.00 4.32 C ATOM 490 C GLN A 56 7.286 4.005 -9.157 1.00 30.43 C ATOM 491 O GLN A 56 7.791 3.318 -10.045 1.00 73.52 O ATOM 492 CB GLN A 56 5.613 5.768 -9.716 1.00 1.33 C ATOM 493 CG GLN A 56 4.592 5.815 -10.847 1.00 23.12 C ATOM 494 CD GLN A 56 4.052 7.226 -11.073 1.00 33.41 C ATOM 495 OE1 GLN A 56 4.289 7.851 -12.098 1.00 23.42 O ATOM 496 NE2 GLN A 56 3.298 7.754 -10.121 1.00 73.15 N ATOM 0 H GLN A 56 4.568 4.948 -7.654 1.00 43.11 H new ATOM 0 HA GLN A 56 5.332 3.624 -9.906 1.00 4.32 H new ATOM 0 HB2 GLN A 56 5.283 6.403 -8.894 1.00 1.33 H new ATOM 0 HB3 GLN A 56 6.567 6.166 -10.063 1.00 1.33 H new ATOM 0 HG2 GLN A 56 5.052 5.452 -11.766 1.00 23.12 H new ATOM 0 HG3 GLN A 56 3.765 5.143 -10.617 1.00 23.12 H new ATOM 0 HE21 GLN A 56 3.106 7.225 -9.270 1.00 73.15 H new ATOM 0 HE22 GLN A 56 2.909 8.690 -10.239 1.00 73.15 H new ATOM 505 N HIS A 57 7.970 4.494 -8.122 1.00 13.24 N ATOM 506 CA HIS A 57 9.414 4.394 -8.036 1.00 21.43 C ATOM 507 C HIS A 57 9.835 3.379 -6.958 1.00 14.10 C ATOM 508 O HIS A 57 10.973 3.398 -6.489 1.00 4.32 O ATOM 509 CB HIS A 57 10.051 5.793 -7.951 1.00 41.42 C ATOM 510 CG HIS A 57 9.871 6.590 -6.685 1.00 62.32 C ATOM 511 ND1 HIS A 57 10.536 6.347 -5.516 1.00 51.42 N ATOM 512 CD2 HIS A 57 9.229 7.791 -6.544 1.00 62.22 C ATOM 513 CE1 HIS A 57 10.275 7.356 -4.669 1.00 14.23 C ATOM 514 NE2 HIS A 57 9.472 8.259 -5.242 1.00 65.43 N ATOM 0 H HIS A 57 7.536 4.966 -7.329 1.00 13.24 H new ATOM 0 HA HIS A 57 9.822 3.974 -8.955 1.00 21.43 H new ATOM 0 HB2 HIS A 57 11.122 5.681 -8.122 1.00 41.42 H new ATOM 0 HB3 HIS A 57 9.657 6.387 -8.775 1.00 41.42 H new ATOM 0 HD2 HIS A 57 8.640 8.290 -7.300 1.00 62.22 H new ATOM 0 HE1 HIS A 57 10.661 7.428 -3.663 1.00 14.23 H new ATOM 0 HE2 HIS A 57 9.110 9.114 -4.820 1.00 65.43 H new ATOM 522 N ASP A 58 8.932 2.480 -6.540 1.00 41.22 N ATOM 523 CA ASP A 58 9.189 1.470 -5.506 1.00 45.35 C ATOM 524 C ASP A 58 10.309 0.532 -5.948 1.00 42.03 C ATOM 525 O ASP A 58 11.255 0.285 -5.200 1.00 4.31 O ATOM 526 CB ASP A 58 7.908 0.679 -5.201 1.00 32.44 C ATOM 527 CG ASP A 58 8.133 -0.400 -4.130 1.00 63.15 C ATOM 528 OD1 ASP A 58 8.316 -0.026 -2.948 1.00 21.32 O1- ATOM 529 OD2 ASP A 58 8.114 -1.611 -4.457 1.00 65.11 O ATOM 0 H ASP A 58 7.986 2.435 -6.919 1.00 41.22 H new ATOM 0 HA ASP A 58 9.505 1.976 -4.594 1.00 45.35 H new ATOM 0 HB2 ASP A 58 7.131 1.365 -4.865 1.00 32.44 H new ATOM 0 HB3 ASP A 58 7.546 0.210 -6.116 1.00 32.44 H new ATOM 534 N GLY A 59 10.237 0.049 -7.192 1.00 72.21 N ATOM 535 CA GLY A 59 11.258 -0.821 -7.762 1.00 24.41 C ATOM 536 C GLY A 59 12.619 -0.134 -7.808 1.00 73.51 C ATOM 537 O GLY A 59 13.620 -0.759 -7.464 1.00 45.04 O ATOM 0 H GLY A 59 9.467 0.253 -7.829 1.00 72.21 H new ATOM 0 HA2 GLY A 59 11.330 -1.734 -7.171 1.00 24.41 H new ATOM 0 HA3 GLY A 59 10.964 -1.116 -8.769 1.00 24.41 H new ATOM 541 N GLU A 60 12.647 1.141 -8.205 1.00 34.43 N ATOM 542 CA GLU A 60 13.847 1.969 -8.286 1.00 23.30 C ATOM 543 C GLU A 60 14.497 2.072 -6.903 1.00 41.42 C ATOM 544 O GLU A 60 15.648 1.666 -6.738 1.00 51.23 O ATOM 545 CB GLU A 60 13.448 3.321 -8.901 1.00 61.33 C ATOM 546 CG GLU A 60 14.529 4.402 -8.822 1.00 51.24 C ATOM 547 CD GLU A 60 14.077 5.649 -9.596 1.00 3.23 C ATOM 548 OE1 GLU A 60 13.305 6.446 -9.010 1.00 50.31 O ATOM 549 OE2 GLU A 60 14.486 5.790 -10.765 1.00 64.10 O1- ATOM 0 H GLU A 60 11.804 1.640 -8.488 1.00 34.43 H new ATOM 0 HA GLU A 60 14.607 1.530 -8.932 1.00 23.30 H new ATOM 0 HB2 GLU A 60 13.184 3.165 -9.947 1.00 61.33 H new ATOM 0 HB3 GLU A 60 12.552 3.684 -8.397 1.00 61.33 H new ATOM 0 HG2 GLU A 60 14.723 4.660 -7.781 1.00 51.24 H new ATOM 0 HG3 GLU A 60 15.464 4.025 -9.236 1.00 51.24 H new ATOM 556 N ILE A 61 13.739 2.522 -5.894 1.00 24.23 N ATOM 557 CA ILE A 61 14.166 2.587 -4.497 1.00 5.40 C ATOM 558 C ILE A 61 14.803 1.265 -4.096 1.00 51.05 C ATOM 559 O ILE A 61 15.871 1.240 -3.494 1.00 4.11 O ATOM 560 CB ILE A 61 12.975 2.878 -3.547 1.00 30.42 C ATOM 561 CG1 ILE A 61 12.385 4.287 -3.729 1.00 42.33 C ATOM 562 CG2 ILE A 61 13.386 2.695 -2.067 1.00 5.13 C ATOM 563 CD1 ILE A 61 10.925 4.337 -3.236 1.00 21.33 C ATOM 0 H ILE A 61 12.787 2.859 -6.035 1.00 24.23 H new ATOM 0 HA ILE A 61 14.885 3.401 -4.408 1.00 5.40 H new ATOM 0 HB ILE A 61 12.205 2.155 -3.815 1.00 30.42 H new ATOM 0 HG12 ILE A 61 12.985 5.011 -3.178 1.00 42.33 H new ATOM 0 HG13 ILE A 61 12.429 4.571 -4.780 1.00 42.33 H new ATOM 0 HG21 ILE A 61 12.532 2.905 -1.423 1.00 5.13 H new ATOM 0 HG22 ILE A 61 13.718 1.669 -1.906 1.00 5.13 H new ATOM 0 HG23 ILE A 61 14.198 3.381 -1.827 1.00 5.13 H new ATOM 0 HD11 ILE A 61 10.528 5.343 -3.374 1.00 21.33 H new ATOM 0 HD12 ILE A 61 10.324 3.628 -3.806 1.00 21.33 H new ATOM 0 HD13 ILE A 61 10.889 4.075 -2.179 1.00 21.33 H new ATOM 575 N ARG A 62 14.095 0.160 -4.314 1.00 13.14 N ATOM 576 CA ARG A 62 14.468 -1.117 -3.729 1.00 2.30 C ATOM 577 C ARG A 62 15.700 -1.672 -4.425 1.00 30.44 C ATOM 578 O ARG A 62 16.534 -2.276 -3.743 1.00 32.54 O ATOM 579 CB ARG A 62 13.275 -2.061 -3.841 1.00 53.45 C ATOM 580 CG ARG A 62 12.157 -1.606 -2.889 1.00 4.24 C ATOM 581 CD ARG A 62 10.832 -2.227 -3.302 1.00 2.13 C ATOM 582 NE ARG A 62 10.854 -3.672 -3.115 1.00 31.51 N ATOM 583 CZ ARG A 62 9.791 -4.419 -2.849 1.00 73.25 C ATOM 584 NH1 ARG A 62 8.556 -3.971 -3.064 1.00 42.23 N1+ ATOM 585 NH2 ARG A 62 10.023 -5.609 -2.324 1.00 73.24 N ATOM 0 H ARG A 62 13.257 0.127 -4.895 1.00 13.14 H new ATOM 0 HA ARG A 62 14.725 -0.998 -2.676 1.00 2.30 H new ATOM 0 HB2 ARG A 62 12.907 -2.076 -4.867 1.00 53.45 H new ATOM 0 HB3 ARG A 62 13.581 -3.078 -3.597 1.00 53.45 H new ATOM 0 HG2 ARG A 62 12.400 -1.895 -1.866 1.00 4.24 H new ATOM 0 HG3 ARG A 62 12.078 -0.519 -2.902 1.00 4.24 H new ATOM 0 HD2 ARG A 62 10.023 -1.793 -2.714 1.00 2.13 H new ATOM 0 HD3 ARG A 62 10.627 -1.995 -4.347 1.00 2.13 H new ATOM 0 HE ARG A 62 11.755 -4.144 -3.195 1.00 31.51 H new ATOM 0 HH11 ARG A 62 8.412 -3.034 -3.441 1.00 42.23 H new ATOM 0 HH12 ARG A 62 7.754 -4.564 -2.851 1.00 42.23 H new ATOM 0 HH21 ARG A 62 10.981 -5.909 -2.144 1.00 73.24 H new ATOM 0 HH22 ARG A 62 9.244 -6.228 -2.098 1.00 73.24 H new ATOM 599 N ALA A 63 15.809 -1.489 -5.743 1.00 71.44 N ATOM 600 CA ALA A 63 16.993 -1.846 -6.499 1.00 11.23 C ATOM 601 C ALA A 63 18.179 -1.063 -5.943 1.00 52.24 C ATOM 602 O ALA A 63 19.196 -1.675 -5.605 1.00 43.44 O ATOM 603 CB ALA A 63 16.766 -1.571 -7.991 1.00 45.25 C ATOM 0 H ALA A 63 15.066 -1.084 -6.313 1.00 71.44 H new ATOM 0 HA ALA A 63 17.206 -2.910 -6.401 1.00 11.23 H new ATOM 0 HB1 ALA A 63 17.661 -1.842 -8.551 1.00 45.25 H new ATOM 0 HB2 ALA A 63 15.922 -2.163 -8.346 1.00 45.25 H new ATOM 0 HB3 ALA A 63 16.553 -0.512 -8.138 1.00 45.25 H new ATOM 609 N GLU A 64 18.026 0.257 -5.803 1.00 71.22 N ATOM 610 CA GLU A 64 19.063 1.124 -5.270 1.00 53.12 C ATOM 611 C GLU A 64 19.462 0.670 -3.866 1.00 41.44 C ATOM 612 O GLU A 64 20.639 0.522 -3.575 1.00 2.33 O ATOM 613 CB GLU A 64 18.597 2.589 -5.279 1.00 44.34 C ATOM 614 CG GLU A 64 19.722 3.468 -4.709 1.00 23.44 C ATOM 615 CD GLU A 64 19.827 4.835 -5.367 1.00 30.15 C ATOM 616 OE1 GLU A 64 20.559 4.907 -6.383 1.00 44.24 O1- ATOM 617 OE2 GLU A 64 19.329 5.831 -4.786 1.00 1.05 O ATOM 0 H GLU A 64 17.171 0.750 -6.060 1.00 71.22 H new ATOM 0 HA GLU A 64 19.945 1.055 -5.907 1.00 53.12 H new ATOM 0 HB2 GLU A 64 18.351 2.901 -6.294 1.00 44.34 H new ATOM 0 HB3 GLU A 64 17.691 2.701 -4.683 1.00 44.34 H new ATOM 0 HG2 GLU A 64 19.559 3.602 -3.640 1.00 23.44 H new ATOM 0 HG3 GLU A 64 20.672 2.946 -4.824 1.00 23.44 H new ATOM 624 N ALA A 65 18.485 0.412 -2.999 1.00 34.23 N ATOM 625 CA ALA A 65 18.704 0.034 -1.616 1.00 21.14 C ATOM 626 C ALA A 65 19.501 -1.265 -1.493 1.00 4.30 C ATOM 627 O ALA A 65 20.347 -1.391 -0.612 1.00 64.41 O ATOM 628 CB ALA A 65 17.354 -0.171 -0.953 1.00 64.14 C ATOM 0 H ALA A 65 17.498 0.463 -3.251 1.00 34.23 H new ATOM 0 HA ALA A 65 19.274 0.830 -1.137 1.00 21.14 H new ATOM 0 HB1 ALA A 65 17.500 -0.456 0.089 1.00 64.14 H new ATOM 0 HB2 ALA A 65 16.782 0.755 -0.999 1.00 64.14 H new ATOM 0 HB3 ALA A 65 16.810 -0.960 -1.472 1.00 64.14 H new ATOM 634 N ALA A 66 19.181 -2.263 -2.325 1.00 24.43 N ATOM 635 CA ALA A 66 19.927 -3.514 -2.345 1.00 30.30 C ATOM 636 C ALA A 66 21.330 -3.306 -2.918 1.00 34.50 C ATOM 637 O ALA A 66 22.254 -4.003 -2.495 1.00 73.35 O ATOM 638 CB ALA A 66 19.163 -4.564 -3.152 1.00 44.05 C ATOM 0 H ALA A 66 18.409 -2.223 -2.991 1.00 24.43 H new ATOM 0 HA ALA A 66 20.036 -3.869 -1.320 1.00 30.30 H new ATOM 0 HB1 ALA A 66 19.727 -5.496 -3.162 1.00 44.05 H new ATOM 0 HB2 ALA A 66 18.188 -4.735 -2.696 1.00 44.05 H new ATOM 0 HB3 ALA A 66 19.028 -4.210 -4.174 1.00 44.05 H new ATOM 644 N ALA A 67 21.478 -2.370 -3.860 1.00 45.23 N ATOM 645 CA ALA A 67 22.735 -1.961 -4.470 1.00 70.41 C ATOM 646 C ALA A 67 23.480 -0.882 -3.665 1.00 65.24 C ATOM 647 O ALA A 67 24.442 -0.306 -4.180 1.00 43.32 O ATOM 648 CB ALA A 67 22.440 -1.459 -5.887 1.00 14.45 C ATOM 0 H ALA A 67 20.681 -1.854 -4.233 1.00 45.23 H new ATOM 0 HA ALA A 67 23.397 -2.827 -4.490 1.00 70.41 H new ATOM 0 HB1 ALA A 67 23.369 -1.147 -6.363 1.00 14.45 H new ATOM 0 HB2 ALA A 67 21.985 -2.260 -6.469 1.00 14.45 H new ATOM 0 HB3 ALA A 67 21.755 -0.612 -5.838 1.00 14.45 H new ATOM 654 N ASP A 68 23.060 -0.557 -2.437 1.00 1.25 N ATOM 655 CA ASP A 68 23.819 0.377 -1.613 1.00 31.42 C ATOM 656 C ASP A 68 25.156 -0.302 -1.271 1.00 25.42 C ATOM 657 O ASP A 68 25.163 -1.508 -0.990 1.00 11.15 O ATOM 658 CB ASP A 68 22.996 0.708 -0.358 1.00 32.35 C ATOM 659 CG ASP A 68 23.764 1.530 0.675 1.00 44.43 C ATOM 660 OD1 ASP A 68 24.610 0.962 1.400 1.00 63.12 O1- ATOM 661 OD2 ASP A 68 23.502 2.754 0.786 1.00 61.12 O ATOM 0 H ASP A 68 22.213 -0.922 -2.002 1.00 1.25 H new ATOM 0 HA ASP A 68 24.021 1.317 -2.127 1.00 31.42 H new ATOM 0 HB2 ASP A 68 22.101 1.256 -0.654 1.00 32.35 H new ATOM 0 HB3 ASP A 68 22.663 -0.221 0.104 1.00 32.35 H new ATOM 666 N PRO A 69 26.280 0.435 -1.213 1.00 63.20 N ATOM 667 CA PRO A 69 27.604 -0.168 -1.089 1.00 62.32 C ATOM 668 C PRO A 69 27.763 -0.942 0.225 1.00 22.54 C ATOM 669 O PRO A 69 28.405 -2.002 0.255 1.00 54.24 O ATOM 670 CB PRO A 69 28.604 0.988 -1.215 1.00 74.11 C ATOM 671 CG PRO A 69 27.771 2.228 -0.898 1.00 45.32 C ATOM 672 CD PRO A 69 26.402 1.862 -1.455 1.00 54.22 C ATOM 0 HA PRO A 69 27.774 -0.913 -1.866 1.00 62.32 H new ATOM 0 HB2 PRO A 69 29.435 0.876 -0.518 1.00 74.11 H new ATOM 0 HB3 PRO A 69 29.032 1.039 -2.216 1.00 74.11 H new ATOM 0 HG2 PRO A 69 27.733 2.427 0.173 1.00 45.32 H new ATOM 0 HG3 PRO A 69 28.176 3.121 -1.374 1.00 45.32 H new ATOM 0 HD2 PRO A 69 25.609 2.418 -0.956 1.00 54.22 H new ATOM 0 HD3 PRO A 69 26.332 2.092 -2.518 1.00 54.22 H new ATOM 680 N ALA A 70 27.173 -0.431 1.309 1.00 14.31 N ATOM 681 CA ALA A 70 27.230 -1.071 2.608 1.00 32.11 C ATOM 682 C ALA A 70 26.405 -2.349 2.591 1.00 65.14 C ATOM 683 O ALA A 70 26.801 -3.336 3.203 1.00 3.33 O ATOM 684 CB ALA A 70 26.682 -0.130 3.681 1.00 50.00 C ATOM 0 H ALA A 70 26.643 0.441 1.301 1.00 14.31 H new ATOM 0 HA ALA A 70 28.269 -1.311 2.835 1.00 32.11 H new ATOM 0 HB1 ALA A 70 26.729 -0.620 4.653 1.00 50.00 H new ATOM 0 HB2 ALA A 70 27.279 0.782 3.705 1.00 50.00 H new ATOM 0 HB3 ALA A 70 25.646 0.120 3.451 1.00 50.00 H new ATOM 690 N VAL A 71 25.261 -2.340 1.908 1.00 1.41 N ATOM 691 CA VAL A 71 24.347 -3.465 1.874 1.00 5.03 C ATOM 692 C VAL A 71 24.981 -4.589 1.063 1.00 25.52 C ATOM 693 O VAL A 71 24.968 -5.727 1.536 1.00 3.23 O ATOM 694 CB VAL A 71 22.986 -3.010 1.321 1.00 44.31 C ATOM 695 CG1 VAL A 71 21.972 -4.163 1.255 1.00 22.42 C ATOM 696 CG2 VAL A 71 22.381 -1.925 2.229 1.00 50.33 C ATOM 0 H VAL A 71 24.946 -1.540 1.359 1.00 1.41 H new ATOM 0 HA VAL A 71 24.161 -3.851 2.876 1.00 5.03 H new ATOM 0 HB VAL A 71 23.172 -2.632 0.316 1.00 44.31 H new ATOM 0 HG11 VAL A 71 21.026 -3.794 0.858 1.00 22.42 H new ATOM 0 HG12 VAL A 71 22.356 -4.949 0.604 1.00 22.42 H new ATOM 0 HG13 VAL A 71 21.813 -4.566 2.255 1.00 22.42 H new ATOM 0 HG21 VAL A 71 21.418 -1.610 1.828 1.00 50.33 H new ATOM 0 HG22 VAL A 71 22.242 -2.326 3.233 1.00 50.33 H new ATOM 0 HG23 VAL A 71 23.054 -1.069 2.270 1.00 50.33 H new ATOM 706 N VAL A 72 25.541 -4.312 -0.121 1.00 10.04 N ATOM 707 CA VAL A 72 26.242 -5.339 -0.893 1.00 32.12 C ATOM 708 C VAL A 72 27.403 -5.914 -0.078 1.00 65.41 C ATOM 709 O VAL A 72 27.512 -7.136 0.061 1.00 1.44 O ATOM 710 CB VAL A 72 26.659 -4.855 -2.299 1.00 42.10 C ATOM 711 CG1 VAL A 72 25.435 -4.425 -3.120 1.00 21.25 C ATOM 712 CG2 VAL A 72 27.647 -3.691 -2.327 1.00 14.45 C ATOM 0 H VAL A 72 25.522 -3.392 -0.561 1.00 10.04 H new ATOM 0 HA VAL A 72 25.542 -6.153 -1.083 1.00 32.12 H new ATOM 0 HB VAL A 72 27.160 -5.724 -2.725 1.00 42.10 H new ATOM 0 HG11 VAL A 72 25.758 -4.089 -4.105 1.00 21.25 H new ATOM 0 HG12 VAL A 72 24.755 -5.270 -3.229 1.00 21.25 H new ATOM 0 HG13 VAL A 72 24.922 -3.610 -2.609 1.00 21.25 H new ATOM 0 HG21 VAL A 72 27.873 -3.430 -3.361 1.00 14.45 H new ATOM 0 HG22 VAL A 72 27.209 -2.830 -1.823 1.00 14.45 H new ATOM 0 HG23 VAL A 72 28.566 -3.981 -1.817 1.00 14.45 H new ATOM 722 N ALA A 73 28.224 -5.045 0.521 1.00 44.40 N ATOM 723 CA ALA A 73 29.365 -5.498 1.313 1.00 2.35 C ATOM 724 C ALA A 73 28.929 -6.357 2.500 1.00 24.54 C ATOM 725 O ALA A 73 29.539 -7.400 2.763 1.00 61.21 O ATOM 726 CB ALA A 73 30.179 -4.306 1.808 1.00 14.15 C ATOM 0 H ALA A 73 28.118 -4.032 0.471 1.00 44.40 H new ATOM 0 HA ALA A 73 29.985 -6.114 0.662 1.00 2.35 H new ATOM 0 HB1 ALA A 73 31.025 -4.662 2.396 1.00 14.15 H new ATOM 0 HB2 ALA A 73 30.545 -3.736 0.954 1.00 14.15 H new ATOM 0 HB3 ALA A 73 29.549 -3.668 2.428 1.00 14.15 H new ATOM 732 N ALA A 74 27.896 -5.918 3.221 1.00 11.25 N ATOM 733 CA ALA A 74 27.412 -6.595 4.408 1.00 11.11 C ATOM 734 C ALA A 74 26.772 -7.927 4.045 1.00 52.23 C ATOM 735 O ALA A 74 26.936 -8.883 4.793 1.00 12.13 O ATOM 736 CB ALA A 74 26.410 -5.713 5.155 1.00 22.51 C ATOM 0 H ALA A 74 27.372 -5.074 2.989 1.00 11.25 H new ATOM 0 HA ALA A 74 28.263 -6.788 5.061 1.00 11.11 H new ATOM 0 HB1 ALA A 74 26.056 -6.236 6.043 1.00 22.51 H new ATOM 0 HB2 ALA A 74 26.894 -4.782 5.451 1.00 22.51 H new ATOM 0 HB3 ALA A 74 25.564 -5.491 4.504 1.00 22.51 H new ATOM 742 N LYS A 75 26.054 -8.016 2.918 1.00 71.55 N ATOM 743 CA LYS A 75 25.483 -9.277 2.457 1.00 4.24 C ATOM 744 C LYS A 75 26.622 -10.251 2.150 1.00 21.12 C ATOM 745 O LYS A 75 26.569 -11.393 2.602 1.00 64.14 O ATOM 746 CB LYS A 75 24.549 -9.040 1.252 1.00 34.23 C ATOM 747 CG LYS A 75 23.448 -10.103 1.075 1.00 73.41 C ATOM 748 CD LYS A 75 24.004 -11.523 0.930 1.00 44.34 C ATOM 749 CE LYS A 75 23.040 -12.465 0.221 1.00 31.43 C ATOM 750 NZ LYS A 75 23.720 -13.713 -0.162 1.00 62.12 N1+ ATOM 0 H LYS A 75 25.857 -7.222 2.309 1.00 71.55 H new ATOM 0 HA LYS A 75 24.863 -9.722 3.235 1.00 4.24 H new ATOM 0 HB2 LYS A 75 24.078 -8.063 1.361 1.00 34.23 H new ATOM 0 HB3 LYS A 75 25.151 -9.005 0.344 1.00 34.23 H new ATOM 0 HG2 LYS A 75 22.776 -10.068 1.932 1.00 73.41 H new ATOM 0 HG3 LYS A 75 22.854 -9.860 0.194 1.00 73.41 H new ATOM 0 HD2 LYS A 75 24.942 -11.486 0.376 1.00 44.34 H new ATOM 0 HD3 LYS A 75 24.233 -11.921 1.918 1.00 44.34 H new ATOM 0 HE2 LYS A 75 22.197 -12.690 0.874 1.00 31.43 H new ATOM 0 HE3 LYS A 75 22.635 -11.979 -0.666 1.00 31.43 H new ATOM 0 HZ1 LYS A 75 23.046 -14.342 -0.644 1.00 62.12 H new ATOM 0 HZ2 LYS A 75 24.510 -13.495 -0.803 1.00 62.12 H new ATOM 0 HZ3 LYS A 75 24.085 -14.185 0.690 1.00 62.12 H new ATOM 764 N ALA A 76 27.652 -9.817 1.412 1.00 62.52 N ATOM 765 CA ALA A 76 28.810 -10.655 1.116 1.00 65.23 C ATOM 766 C ALA A 76 29.424 -11.193 2.411 1.00 45.44 C ATOM 767 O ALA A 76 29.621 -12.397 2.551 1.00 4.04 O ATOM 768 CB ALA A 76 29.835 -9.872 0.286 1.00 64.21 C ATOM 0 H ALA A 76 27.702 -8.882 1.008 1.00 62.52 H new ATOM 0 HA ALA A 76 28.488 -11.511 0.523 1.00 65.23 H new ATOM 0 HB1 ALA A 76 30.693 -10.509 0.073 1.00 64.21 H new ATOM 0 HB2 ALA A 76 29.378 -9.554 -0.651 1.00 64.21 H new ATOM 0 HB3 ALA A 76 30.163 -8.996 0.846 1.00 64.21 H new ATOM 774 N ALA A 77 29.677 -10.304 3.375 1.00 63.52 N ATOM 775 CA ALA A 77 30.250 -10.680 4.658 1.00 45.42 C ATOM 776 C ALA A 77 29.320 -11.608 5.454 1.00 50.01 C ATOM 777 O ALA A 77 29.805 -12.539 6.089 1.00 21.52 O ATOM 778 CB ALA A 77 30.596 -9.408 5.437 1.00 5.41 C ATOM 0 H ALA A 77 29.489 -9.306 3.283 1.00 63.52 H new ATOM 0 HA ALA A 77 31.162 -11.252 4.487 1.00 45.42 H new ATOM 0 HB1 ALA A 77 31.027 -9.678 6.401 1.00 5.41 H new ATOM 0 HB2 ALA A 77 31.317 -8.819 4.870 1.00 5.41 H new ATOM 0 HB3 ALA A 77 29.691 -8.821 5.595 1.00 5.41 H new ATOM 784 N LEU A 78 28.000 -11.386 5.428 1.00 1.44 N ATOM 785 CA LEU A 78 27.025 -12.247 6.094 1.00 24.31 C ATOM 786 C LEU A 78 27.139 -13.657 5.546 1.00 44.13 C ATOM 787 O LEU A 78 27.202 -14.601 6.317 1.00 61.15 O ATOM 788 CB LEU A 78 25.573 -11.759 5.896 1.00 70.53 C ATOM 789 CG LEU A 78 24.894 -11.270 7.185 1.00 74.11 C ATOM 790 CD1 LEU A 78 23.537 -10.662 6.822 1.00 65.51 C ATOM 791 CD2 LEU A 78 24.668 -12.385 8.212 1.00 51.15 C ATOM 0 H LEU A 78 27.579 -10.596 4.939 1.00 1.44 H new ATOM 0 HA LEU A 78 27.248 -12.220 7.161 1.00 24.31 H new ATOM 0 HB2 LEU A 78 25.570 -10.949 5.167 1.00 70.53 H new ATOM 0 HB3 LEU A 78 24.982 -12.572 5.473 1.00 70.53 H new ATOM 0 HG LEU A 78 25.561 -10.539 7.642 1.00 74.11 H new ATOM 0 HD11 LEU A 78 23.042 -10.310 7.727 1.00 65.51 H new ATOM 0 HD12 LEU A 78 23.684 -9.825 6.140 1.00 65.51 H new ATOM 0 HD13 LEU A 78 22.917 -11.418 6.340 1.00 65.51 H new ATOM 0 HD21 LEU A 78 24.185 -11.972 9.098 1.00 51.15 H new ATOM 0 HD22 LEU A 78 24.031 -13.156 7.778 1.00 51.15 H new ATOM 0 HD23 LEU A 78 25.627 -12.822 8.492 1.00 51.15 H new ATOM 803 N ASP A 79 27.181 -13.803 4.224 1.00 24.44 N ATOM 804 CA ASP A 79 27.199 -15.095 3.541 1.00 45.01 C ATOM 805 C ASP A 79 28.484 -15.878 3.820 1.00 45.14 C ATOM 806 O ASP A 79 28.584 -17.046 3.457 1.00 61.15 O ATOM 807 CB ASP A 79 27.056 -14.839 2.034 1.00 43.42 C ATOM 808 CG ASP A 79 26.905 -16.112 1.199 1.00 12.13 C ATOM 809 OD1 ASP A 79 25.803 -16.701 1.228 1.00 50.35 O1- ATOM 810 OD2 ASP A 79 27.836 -16.431 0.414 1.00 53.23 O ATOM 0 H ASP A 79 27.204 -13.010 3.583 1.00 24.44 H new ATOM 0 HA ASP A 79 26.374 -15.701 3.914 1.00 45.01 H new ATOM 0 HB2 ASP A 79 26.189 -14.201 1.865 1.00 43.42 H new ATOM 0 HB3 ASP A 79 27.930 -14.289 1.685 1.00 43.42 H new ATOM 815 N ALA A 80 29.490 -15.251 4.433 1.00 10.02 N ATOM 816 CA ALA A 80 30.746 -15.874 4.816 1.00 34.42 C ATOM 817 C ALA A 80 30.831 -16.089 6.331 1.00 72.41 C ATOM 818 O ALA A 80 31.782 -16.725 6.795 1.00 73.43 O ATOM 819 CB ALA A 80 31.888 -14.986 4.313 1.00 31.41 C ATOM 0 H ALA A 80 29.445 -14.263 4.682 1.00 10.02 H new ATOM 0 HA ALA A 80 30.818 -16.863 4.364 1.00 34.42 H new ATOM 0 HB1 ALA A 80 32.844 -15.432 4.588 1.00 31.41 H new ATOM 0 HB2 ALA A 80 31.828 -14.896 3.228 1.00 31.41 H new ATOM 0 HB3 ALA A 80 31.806 -13.997 4.764 1.00 31.41 H new ATOM 825 N VAL A 81 29.894 -15.537 7.109 1.00 72.21 N ATOM 826 CA VAL A 81 29.948 -15.488 8.564 1.00 41.25 C ATOM 827 C VAL A 81 28.517 -15.633 9.132 1.00 24.43 C ATOM 828 O VAL A 81 28.179 -15.028 10.146 1.00 53.12 O ATOM 829 CB VAL A 81 30.698 -14.201 9.022 1.00 10.03 C ATOM 830 CG1 VAL A 81 31.147 -14.280 10.491 1.00 63.35 C ATOM 831 CG2 VAL A 81 31.989 -13.883 8.238 1.00 74.14 C ATOM 0 H VAL A 81 29.055 -15.101 6.727 1.00 72.21 H new ATOM 0 HA VAL A 81 30.523 -16.322 8.967 1.00 41.25 H new ATOM 0 HB VAL A 81 29.952 -13.427 8.845 1.00 10.03 H new ATOM 0 HG11 VAL A 81 31.665 -13.360 10.763 1.00 63.35 H new ATOM 0 HG12 VAL A 81 30.275 -14.409 11.132 1.00 63.35 H new ATOM 0 HG13 VAL A 81 31.820 -15.127 10.621 1.00 63.35 H new ATOM 0 HG21 VAL A 81 32.437 -12.970 8.630 1.00 74.14 H new ATOM 0 HG22 VAL A 81 32.693 -14.708 8.346 1.00 74.14 H new ATOM 0 HG23 VAL A 81 31.750 -13.745 7.184 1.00 74.14 H new ATOM 841 N GLU A 82 27.638 -16.410 8.493 1.00 23.54 N ATOM 842 CA GLU A 82 26.263 -16.603 8.966 1.00 45.21 C ATOM 843 C GLU A 82 26.223 -17.636 10.109 1.00 44.11 C ATOM 844 O GLU A 82 27.261 -18.102 10.584 1.00 10.44 O ATOM 845 CB GLU A 82 25.311 -16.960 7.807 1.00 43.42 C ATOM 846 CG GLU A 82 25.323 -18.422 7.338 1.00 14.01 C ATOM 847 CD GLU A 82 24.423 -18.608 6.118 1.00 12.43 C ATOM 848 OE1 GLU A 82 23.175 -18.595 6.260 1.00 43.13 O1- ATOM 849 OE2 GLU A 82 24.937 -18.717 4.983 1.00 10.31 O ATOM 0 H GLU A 82 27.857 -16.921 7.638 1.00 23.54 H new ATOM 0 HA GLU A 82 25.903 -15.659 9.374 1.00 45.21 H new ATOM 0 HB2 GLU A 82 24.295 -16.707 8.109 1.00 43.42 H new ATOM 0 HB3 GLU A 82 25.557 -16.326 6.955 1.00 43.42 H new ATOM 0 HG2 GLU A 82 26.342 -18.722 7.093 1.00 14.01 H new ATOM 0 HG3 GLU A 82 24.986 -19.071 8.146 1.00 14.01 H new ATOM 856 N GLY A 83 25.028 -18.033 10.552 1.00 74.52 N ATOM 857 CA GLY A 83 24.822 -19.367 11.117 1.00 72.44 C ATOM 858 C GLY A 83 25.450 -19.576 12.490 1.00 70.42 C ATOM 859 O GLY A 83 25.679 -20.717 12.893 1.00 23.33 O ATOM 0 H GLY A 83 24.191 -17.451 10.530 1.00 74.52 H new ATOM 0 HA2 GLY A 83 23.751 -19.556 11.189 1.00 72.44 H new ATOM 0 HA3 GLY A 83 25.231 -20.106 10.428 1.00 72.44 H new ATOM 863 N GLY A 84 25.737 -18.482 13.200 1.00 65.41 N ATOM 864 CA GLY A 84 26.332 -18.517 14.532 1.00 74.22 C ATOM 865 C GLY A 84 27.848 -18.320 14.531 1.00 65.52 C ATOM 866 O GLY A 84 28.478 -18.470 15.575 1.00 74.42 O ATOM 0 H GLY A 84 25.559 -17.537 12.859 1.00 65.41 H new ATOM 0 HA2 GLY A 84 25.874 -17.742 15.146 1.00 74.22 H new ATOM 0 HA3 GLY A 84 26.099 -19.473 15.000 1.00 74.22 H new ATOM 870 N SER A 85 28.444 -17.962 13.391 1.00 11.34 N ATOM 871 CA SER A 85 29.878 -17.766 13.198 1.00 44.25 C ATOM 872 C SER A 85 30.451 -16.541 13.944 1.00 41.33 C ATOM 873 O SER A 85 31.090 -15.690 13.328 1.00 30.21 O ATOM 874 CB SER A 85 30.143 -17.684 11.689 1.00 2.41 C ATOM 875 OG SER A 85 29.718 -18.858 11.031 1.00 53.01 O ATOM 0 H SER A 85 27.911 -17.793 12.538 1.00 11.34 H new ATOM 0 HA SER A 85 30.401 -18.616 13.637 1.00 44.25 H new ATOM 0 HB2 SER A 85 29.622 -16.822 11.272 1.00 2.41 H new ATOM 0 HB3 SER A 85 31.207 -17.530 11.512 1.00 2.41 H new ATOM 0 HG SER A 85 28.739 -18.888 11.015 1.00 53.01 H new ATOM 881 N HIS A 86 30.324 -16.461 15.271 1.00 13.10 N ATOM 882 CA HIS A 86 30.843 -15.415 16.163 1.00 64.54 C ATOM 883 C HIS A 86 30.436 -13.999 15.748 1.00 43.25 C ATOM 884 O HIS A 86 29.399 -13.527 16.215 1.00 13.03 O ATOM 885 CB HIS A 86 32.356 -15.576 16.410 1.00 70.14 C ATOM 886 CG HIS A 86 32.626 -16.162 17.763 1.00 42.04 C ATOM 887 ND1 HIS A 86 32.914 -15.443 18.900 1.00 44.11 N ATOM 888 CD2 HIS A 86 32.534 -17.480 18.100 1.00 63.41 C ATOM 889 CE1 HIS A 86 32.999 -16.310 19.918 1.00 70.25 C ATOM 890 NE2 HIS A 86 32.773 -17.561 19.478 1.00 42.21 N ATOM 0 H HIS A 86 29.818 -17.178 15.791 1.00 13.10 H new ATOM 0 HA HIS A 86 30.356 -15.561 17.127 1.00 64.54 H new ATOM 0 HB2 HIS A 86 32.786 -16.217 15.641 1.00 70.14 H new ATOM 0 HB3 HIS A 86 32.846 -14.606 16.327 1.00 70.14 H new ATOM 0 HD2 HIS A 86 32.319 -18.302 17.434 1.00 63.41 H new ATOM 0 HE1 HIS A 86 33.217 -16.044 20.942 1.00 70.25 H new ATOM 0 HE2 HIS A 86 32.775 -18.410 20.043 1.00 42.21 H new ATOM 898 N ASN A 87 31.165 -13.339 14.843 1.00 3.21 N ATOM 899 CA ASN A 87 30.825 -12.010 14.324 1.00 25.10 C ATOM 900 C ASN A 87 29.507 -12.007 13.533 1.00 34.30 C ATOM 901 O ASN A 87 29.055 -10.937 13.141 1.00 10.43 O ATOM 902 CB ASN A 87 31.998 -11.460 13.493 1.00 25.11 C ATOM 903 CG ASN A 87 31.907 -9.949 13.322 1.00 64.35 C ATOM 904 OD1 ASN A 87 31.591 -9.442 12.254 1.00 64.40 O ATOM 905 ND2 ASN A 87 32.208 -9.197 14.365 1.00 11.25 N ATOM 0 H ASN A 87 32.023 -13.720 14.443 1.00 3.21 H new ATOM 0 HA ASN A 87 30.660 -11.347 15.173 1.00 25.10 H new ATOM 0 HB2 ASN A 87 32.940 -11.715 13.979 1.00 25.11 H new ATOM 0 HB3 ASN A 87 32.005 -11.937 12.513 1.00 25.11 H new ATOM 0 HD21 ASN A 87 32.179 -8.180 14.286 1.00 11.25 H new ATOM 0 HD22 ASN A 87 32.470 -9.633 15.249 1.00 11.25 H new ATOM 912 N TYR A 88 28.840 -13.160 13.383 1.00 62.51 N ATOM 913 CA TYR A 88 27.522 -13.323 12.780 1.00 41.32 C ATOM 914 C TYR A 88 26.555 -12.243 13.262 1.00 41.02 C ATOM 915 O TYR A 88 25.979 -11.547 12.440 1.00 61.23 O ATOM 916 CB TYR A 88 26.958 -14.722 13.089 1.00 5.33 C ATOM 917 CG TYR A 88 25.471 -14.888 12.786 1.00 41.31 C ATOM 918 CD1 TYR A 88 24.920 -14.412 11.579 1.00 22.23 C ATOM 919 CD2 TYR A 88 24.619 -15.458 13.751 1.00 1.02 C ATOM 920 CE1 TYR A 88 23.532 -14.484 11.348 1.00 54.34 C ATOM 921 CE2 TYR A 88 23.236 -15.536 13.524 1.00 42.13 C ATOM 922 CZ TYR A 88 22.679 -15.047 12.324 1.00 74.15 C ATOM 923 OH TYR A 88 21.332 -15.122 12.125 1.00 2.11 O ATOM 0 H TYR A 88 29.232 -14.048 13.698 1.00 62.51 H new ATOM 0 HA TYR A 88 27.633 -13.219 11.701 1.00 41.32 H new ATOM 0 HB2 TYR A 88 27.517 -15.460 12.514 1.00 5.33 H new ATOM 0 HB3 TYR A 88 27.128 -14.943 14.143 1.00 5.33 H new ATOM 0 HD1 TYR A 88 25.567 -13.989 10.825 1.00 22.23 H new ATOM 0 HD2 TYR A 88 25.033 -15.838 14.673 1.00 1.02 H new ATOM 0 HE1 TYR A 88 23.119 -14.108 10.423 1.00 54.34 H new ATOM 0 HE2 TYR A 88 22.594 -15.974 14.274 1.00 42.13 H new ATOM 0 HH TYR A 88 20.909 -15.540 12.904 1.00 2.11 H new ATOM 933 N GLY A 89 26.381 -12.081 14.581 1.00 44.24 N ATOM 934 CA GLY A 89 25.401 -11.134 15.104 1.00 25.14 C ATOM 935 C GLY A 89 25.724 -9.684 14.744 1.00 21.42 C ATOM 936 O GLY A 89 24.806 -8.880 14.568 1.00 34.51 O ATOM 0 H GLY A 89 26.903 -12.590 15.294 1.00 44.24 H new ATOM 0 HA2 GLY A 89 24.415 -11.388 14.716 1.00 25.14 H new ATOM 0 HA3 GLY A 89 25.352 -11.232 16.189 1.00 25.14 H new ATOM 940 N GLU A 90 27.009 -9.356 14.605 1.00 72.11 N ATOM 941 CA GLU A 90 27.468 -8.018 14.271 1.00 32.34 C ATOM 942 C GLU A 90 27.257 -7.746 12.782 1.00 65.45 C ATOM 943 O GLU A 90 26.641 -6.738 12.431 1.00 74.42 O ATOM 944 CB GLU A 90 28.936 -7.840 14.683 1.00 24.11 C ATOM 945 CG GLU A 90 29.075 -7.769 16.210 1.00 11.33 C ATOM 946 CD GLU A 90 30.535 -7.770 16.657 1.00 52.31 C ATOM 947 OE1 GLU A 90 31.307 -6.890 16.211 1.00 11.42 O1- ATOM 948 OE2 GLU A 90 30.908 -8.645 17.474 1.00 72.44 O ATOM 0 H GLU A 90 27.768 -10.027 14.724 1.00 72.11 H new ATOM 0 HA GLU A 90 26.881 -7.286 14.827 1.00 32.34 H new ATOM 0 HB2 GLU A 90 29.528 -8.670 14.299 1.00 24.11 H new ATOM 0 HB3 GLU A 90 29.335 -6.930 14.235 1.00 24.11 H new ATOM 0 HG2 GLU A 90 28.585 -6.867 16.576 1.00 11.33 H new ATOM 0 HG3 GLU A 90 28.558 -8.617 16.660 1.00 11.33 H new ATOM 955 N VAL A 91 27.718 -8.641 11.901 1.00 31.10 N ATOM 956 CA VAL A 91 27.529 -8.489 10.460 1.00 45.44 C ATOM 957 C VAL A 91 26.037 -8.514 10.117 1.00 12.04 C ATOM 958 O VAL A 91 25.581 -7.732 9.282 1.00 61.52 O ATOM 959 CB VAL A 91 28.374 -9.528 9.693 1.00 42.31 C ATOM 960 CG1 VAL A 91 27.924 -10.988 9.815 1.00 63.45 C ATOM 961 CG2 VAL A 91 28.487 -9.152 8.215 1.00 45.31 C ATOM 0 H VAL A 91 28.228 -9.483 12.167 1.00 31.10 H new ATOM 0 HA VAL A 91 27.894 -7.515 10.135 1.00 45.44 H new ATOM 0 HB VAL A 91 29.345 -9.486 10.186 1.00 42.31 H new ATOM 0 HG11 VAL A 91 28.592 -11.624 9.235 1.00 63.45 H new ATOM 0 HG12 VAL A 91 27.952 -11.291 10.862 1.00 63.45 H new ATOM 0 HG13 VAL A 91 26.907 -11.088 9.435 1.00 63.45 H new ATOM 0 HG21 VAL A 91 29.087 -9.899 7.694 1.00 45.31 H new ATOM 0 HG22 VAL A 91 27.492 -9.113 7.772 1.00 45.31 H new ATOM 0 HG23 VAL A 91 28.963 -8.176 8.123 1.00 45.31 H new ATOM 971 N LYS A 92 25.259 -9.354 10.807 1.00 74.14 N ATOM 972 CA LYS A 92 23.804 -9.393 10.717 1.00 12.22 C ATOM 973 C LYS A 92 23.233 -8.024 11.040 1.00 3.33 C ATOM 974 O LYS A 92 22.484 -7.484 10.223 1.00 12.11 O ATOM 975 CB LYS A 92 23.255 -10.499 11.636 1.00 70.22 C ATOM 976 CG LYS A 92 21.728 -10.600 11.724 1.00 44.44 C ATOM 977 CD LYS A 92 21.040 -10.597 10.350 1.00 44.45 C ATOM 978 CE LYS A 92 19.700 -11.328 10.392 1.00 70.32 C ATOM 979 NZ LYS A 92 18.772 -10.782 11.399 1.00 51.45 N1+ ATOM 0 H LYS A 92 25.638 -10.041 11.459 1.00 74.14 H new ATOM 0 HA LYS A 92 23.495 -9.638 9.701 1.00 12.22 H new ATOM 0 HB2 LYS A 92 23.644 -11.457 11.291 1.00 70.22 H new ATOM 0 HB3 LYS A 92 23.648 -10.338 12.640 1.00 70.22 H new ATOM 0 HG2 LYS A 92 21.461 -11.514 12.255 1.00 44.44 H new ATOM 0 HG3 LYS A 92 21.349 -9.766 12.315 1.00 44.44 H new ATOM 0 HD2 LYS A 92 20.884 -9.569 10.022 1.00 44.45 H new ATOM 0 HD3 LYS A 92 21.691 -11.071 9.615 1.00 44.45 H new ATOM 0 HE2 LYS A 92 19.232 -11.273 9.409 1.00 70.32 H new ATOM 0 HE3 LYS A 92 19.875 -12.383 10.603 1.00 70.32 H new ATOM 0 HZ1 LYS A 92 17.859 -11.275 11.333 1.00 51.45 H new ATOM 0 HZ2 LYS A 92 19.171 -10.919 12.349 1.00 51.45 H new ATOM 0 HZ3 LYS A 92 18.631 -9.766 11.226 1.00 51.45 H new ATOM 993 N ALA A 93 23.573 -7.471 12.205 1.00 43.33 N ATOM 994 CA ALA A 93 23.074 -6.170 12.613 1.00 32.20 C ATOM 995 C ALA A 93 23.455 -5.098 11.592 1.00 23.52 C ATOM 996 O ALA A 93 22.613 -4.287 11.219 1.00 12.04 O ATOM 997 CB ALA A 93 23.595 -5.815 14.011 1.00 54.42 C ATOM 0 H ALA A 93 24.196 -7.912 12.882 1.00 43.33 H new ATOM 0 HA ALA A 93 21.986 -6.213 12.657 1.00 32.20 H new ATOM 0 HB1 ALA A 93 23.213 -4.837 14.304 1.00 54.42 H new ATOM 0 HB2 ALA A 93 23.258 -6.565 14.726 1.00 54.42 H new ATOM 0 HB3 ALA A 93 24.685 -5.790 13.998 1.00 54.42 H new ATOM 1003 N ALA A 94 24.710 -5.084 11.132 1.00 72.15 N ATOM 1004 CA ALA A 94 25.178 -4.140 10.126 1.00 14.23 C ATOM 1005 C ALA A 94 24.351 -4.242 8.841 1.00 54.24 C ATOM 1006 O ALA A 94 23.894 -3.216 8.342 1.00 54.11 O ATOM 1007 CB ALA A 94 26.669 -4.363 9.852 1.00 32.35 C ATOM 0 H ALA A 94 25.429 -5.733 11.452 1.00 72.15 H new ATOM 0 HA ALA A 94 25.047 -3.129 10.511 1.00 14.23 H new ATOM 0 HB1 ALA A 94 27.011 -3.653 9.099 1.00 32.35 H new ATOM 0 HB2 ALA A 94 27.234 -4.216 10.772 1.00 32.35 H new ATOM 0 HB3 ALA A 94 26.824 -5.379 9.490 1.00 32.35 H new ATOM 1013 N TYR A 95 24.146 -5.455 8.319 1.00 13.40 N ATOM 1014 CA TYR A 95 23.376 -5.694 7.109 1.00 50.34 C ATOM 1015 C TYR A 95 21.950 -5.174 7.249 1.00 14.00 C ATOM 1016 O TYR A 95 21.507 -4.372 6.428 1.00 63.31 O ATOM 1017 CB TYR A 95 23.382 -7.190 6.785 1.00 34.42 C ATOM 1018 CG TYR A 95 22.388 -7.609 5.716 1.00 25.51 C ATOM 1019 CD1 TYR A 95 22.636 -7.345 4.356 1.00 42.05 C ATOM 1020 CD2 TYR A 95 21.221 -8.302 6.090 1.00 25.50 C ATOM 1021 CE1 TYR A 95 21.734 -7.797 3.377 1.00 2.23 C ATOM 1022 CE2 TYR A 95 20.325 -8.768 5.114 1.00 62.45 C ATOM 1023 CZ TYR A 95 20.584 -8.529 3.751 1.00 22.34 C ATOM 1024 OH TYR A 95 19.718 -8.999 2.812 1.00 52.25 O ATOM 0 H TYR A 95 24.519 -6.307 8.737 1.00 13.40 H new ATOM 0 HA TYR A 95 23.840 -5.149 6.287 1.00 50.34 H new ATOM 0 HB2 TYR A 95 24.384 -7.475 6.463 1.00 34.42 H new ATOM 0 HB3 TYR A 95 23.170 -7.747 7.698 1.00 34.42 H new ATOM 0 HD1 TYR A 95 23.519 -6.795 4.065 1.00 42.05 H new ATOM 0 HD2 TYR A 95 21.013 -8.477 7.135 1.00 25.50 H new ATOM 0 HE1 TYR A 95 21.920 -7.584 2.335 1.00 2.23 H new ATOM 0 HE2 TYR A 95 19.438 -9.309 5.409 1.00 62.45 H new ATOM 0 HH TYR A 95 18.986 -9.479 3.253 1.00 52.25 H new ATOM 1034 N GLU A 96 21.208 -5.642 8.255 1.00 32.22 N ATOM 1035 CA GLU A 96 19.788 -5.333 8.342 1.00 13.44 C ATOM 1036 C GLU A 96 19.540 -3.864 8.639 1.00 23.20 C ATOM 1037 O GLU A 96 18.639 -3.259 8.049 1.00 44.14 O ATOM 1038 CB GLU A 96 19.069 -6.234 9.345 1.00 13.11 C ATOM 1039 CG GLU A 96 19.603 -6.307 10.791 1.00 2.13 C ATOM 1040 CD GLU A 96 18.575 -5.852 11.834 1.00 62.54 C ATOM 1041 OE1 GLU A 96 17.434 -6.361 11.763 1.00 74.25 O1- ATOM 1042 OE2 GLU A 96 18.874 -5.030 12.732 1.00 50.32 O ATOM 0 H GLU A 96 21.565 -6.228 9.009 1.00 32.22 H new ATOM 0 HA GLU A 96 19.364 -5.538 7.359 1.00 13.44 H new ATOM 0 HB2 GLU A 96 18.029 -5.911 9.393 1.00 13.11 H new ATOM 0 HB3 GLU A 96 19.071 -7.246 8.941 1.00 13.11 H new ATOM 0 HG2 GLU A 96 19.905 -7.331 11.010 1.00 2.13 H new ATOM 0 HG3 GLU A 96 20.496 -5.687 10.874 1.00 2.13 H new ATOM 1049 N ALA A 97 20.349 -3.299 9.532 1.00 1.14 N ATOM 1050 CA ALA A 97 20.296 -1.884 9.853 1.00 25.12 C ATOM 1051 C ALA A 97 20.539 -1.051 8.595 1.00 63.24 C ATOM 1052 O ALA A 97 19.719 -0.193 8.273 1.00 45.23 O ATOM 1053 CB ALA A 97 21.285 -1.521 10.960 1.00 70.44 C ATOM 0 H ALA A 97 21.059 -3.815 10.052 1.00 1.14 H new ATOM 0 HA ALA A 97 19.299 -1.657 10.231 1.00 25.12 H new ATOM 0 HB1 ALA A 97 21.217 -0.454 11.173 1.00 70.44 H new ATOM 0 HB2 ALA A 97 21.047 -2.087 11.861 1.00 70.44 H new ATOM 0 HB3 ALA A 97 22.298 -1.762 10.637 1.00 70.44 H new ATOM 1059 N ALA A 98 21.634 -1.307 7.875 1.00 32.20 N ATOM 1060 CA ALA A 98 21.982 -0.538 6.689 1.00 32.44 C ATOM 1061 C ALA A 98 20.962 -0.747 5.576 1.00 10.14 C ATOM 1062 O ALA A 98 20.676 0.194 4.848 1.00 72.34 O ATOM 1063 CB ALA A 98 23.379 -0.936 6.199 1.00 65.24 C ATOM 0 H ALA A 98 22.297 -2.049 8.100 1.00 32.20 H new ATOM 0 HA ALA A 98 21.979 0.518 6.958 1.00 32.44 H new ATOM 0 HB1 ALA A 98 23.632 -0.356 5.311 1.00 65.24 H new ATOM 0 HB2 ALA A 98 24.110 -0.737 6.983 1.00 65.24 H new ATOM 0 HB3 ALA A 98 23.390 -1.998 5.954 1.00 65.24 H new ATOM 1069 N PHE A 99 20.398 -1.948 5.429 1.00 44.35 N ATOM 1070 CA PHE A 99 19.441 -2.227 4.370 1.00 25.20 C ATOM 1071 C PHE A 99 18.125 -1.492 4.601 1.00 3.32 C ATOM 1072 O PHE A 99 17.606 -0.873 3.670 1.00 12.40 O ATOM 1073 CB PHE A 99 19.217 -3.735 4.249 1.00 14.22 C ATOM 1074 CG PHE A 99 18.227 -4.148 3.172 1.00 41.21 C ATOM 1075 CD1 PHE A 99 18.333 -3.642 1.858 1.00 41.13 C ATOM 1076 CD2 PHE A 99 17.214 -5.077 3.473 1.00 74.35 C ATOM 1077 CE1 PHE A 99 17.464 -4.097 0.850 1.00 14.00 C ATOM 1078 CE2 PHE A 99 16.341 -5.524 2.467 1.00 51.45 C ATOM 1079 CZ PHE A 99 16.478 -5.051 1.152 1.00 23.33 C ATOM 0 H PHE A 99 20.593 -2.744 6.037 1.00 44.35 H new ATOM 0 HA PHE A 99 19.854 -1.860 3.430 1.00 25.20 H new ATOM 0 HB2 PHE A 99 20.174 -4.215 4.046 1.00 14.22 H new ATOM 0 HB3 PHE A 99 18.867 -4.114 5.209 1.00 14.22 H new ATOM 0 HD1 PHE A 99 19.085 -2.902 1.626 1.00 41.13 H new ATOM 0 HD2 PHE A 99 17.107 -5.448 4.482 1.00 74.35 H new ATOM 0 HE1 PHE A 99 17.555 -3.713 -0.155 1.00 14.00 H new ATOM 0 HE2 PHE A 99 15.562 -6.233 2.706 1.00 51.45 H new ATOM 0 HZ PHE A 99 15.826 -5.420 0.374 1.00 23.33 H new ATOM 1089 N ASN A 100 17.558 -1.564 5.813 1.00 50.11 N ATOM 1090 CA ASN A 100 16.322 -0.851 6.095 1.00 65.22 C ATOM 1091 C ASN A 100 16.543 0.653 6.085 1.00 42.41 C ATOM 1092 O ASN A 100 15.723 1.373 5.510 1.00 73.44 O ATOM 1093 CB ASN A 100 15.628 -1.355 7.360 1.00 62.41 C ATOM 1094 CG ASN A 100 16.031 -0.719 8.675 1.00 1.32 C ATOM 1095 OD1 ASN A 100 15.367 0.176 9.189 1.00 70.31 O ATOM 1096 ND2 ASN A 100 17.026 -1.290 9.317 1.00 12.22 N ATOM 0 H ASN A 100 17.933 -2.100 6.595 1.00 50.11 H new ATOM 0 HA ASN A 100 15.624 -1.069 5.286 1.00 65.22 H new ATOM 0 HB2 ASN A 100 14.554 -1.216 7.234 1.00 62.41 H new ATOM 0 HB3 ASN A 100 15.804 -2.428 7.436 1.00 62.41 H new ATOM 0 HD21 ASN A 100 17.261 -0.991 10.264 1.00 12.22 H new ATOM 0 HD22 ASN A 100 17.563 -2.032 8.869 1.00 12.22 H new ATOM 1103 N ASN A 101 17.698 1.102 6.598 1.00 41.14 N ATOM 1104 CA ASN A 101 18.177 2.457 6.388 1.00 64.23 C ATOM 1105 C ASN A 101 18.106 2.791 4.903 1.00 14.42 C ATOM 1106 O ASN A 101 17.420 3.737 4.554 1.00 23.15 O ATOM 1107 CB ASN A 101 19.589 2.683 6.939 1.00 64.50 C ATOM 1108 CG ASN A 101 20.192 3.928 6.306 1.00 65.23 C ATOM 1109 OD1 ASN A 101 19.826 5.048 6.653 1.00 32.43 O ATOM 1110 ND2 ASN A 101 21.080 3.757 5.338 1.00 1.24 N ATOM 0 H ASN A 101 18.319 0.528 7.169 1.00 41.14 H new ATOM 0 HA ASN A 101 17.528 3.131 6.948 1.00 64.23 H new ATOM 0 HB2 ASN A 101 19.554 2.795 8.023 1.00 64.50 H new ATOM 0 HB3 ASN A 101 20.215 1.816 6.728 1.00 64.50 H new ATOM 0 HD21 ASN A 101 21.477 4.567 4.861 1.00 1.24 H new ATOM 0 HD22 ASN A 101 21.367 2.816 5.069 1.00 1.24 H new ATOM 1117 N ALA A 102 18.795 2.038 4.044 1.00 31.41 N ATOM 1118 CA ALA A 102 18.964 2.364 2.641 1.00 12.32 C ATOM 1119 C ALA A 102 17.607 2.525 1.974 1.00 34.13 C ATOM 1120 O ALA A 102 17.333 3.587 1.425 1.00 52.04 O ATOM 1121 CB ALA A 102 19.837 1.321 1.929 1.00 33.13 C ATOM 0 H ALA A 102 19.257 1.170 4.316 1.00 31.41 H new ATOM 0 HA ALA A 102 19.489 3.316 2.563 1.00 12.32 H new ATOM 0 HB1 ALA A 102 19.945 1.593 0.879 1.00 33.13 H new ATOM 0 HB2 ALA A 102 20.820 1.288 2.399 1.00 33.13 H new ATOM 0 HB3 ALA A 102 19.366 0.341 2.003 1.00 33.13 H new ATOM 1127 N PHE A 103 16.747 1.501 2.010 1.00 14.14 N ATOM 1128 CA PHE A 103 15.512 1.583 1.238 1.00 25.50 C ATOM 1129 C PHE A 103 14.612 2.688 1.788 1.00 25.12 C ATOM 1130 O PHE A 103 14.025 3.439 1.001 1.00 65.35 O ATOM 1131 CB PHE A 103 14.821 0.211 1.089 1.00 2.30 C ATOM 1132 CG PHE A 103 13.733 -0.117 2.082 1.00 50.32 C ATOM 1133 CD1 PHE A 103 12.430 0.361 1.870 1.00 4.10 C ATOM 1134 CD2 PHE A 103 14.013 -0.932 3.190 1.00 34.30 C ATOM 1135 CE1 PHE A 103 11.423 0.070 2.803 1.00 21.41 C ATOM 1136 CE2 PHE A 103 13.006 -1.220 4.128 1.00 64.14 C ATOM 1137 CZ PHE A 103 11.711 -0.707 3.938 1.00 11.33 C ATOM 0 H PHE A 103 16.877 0.641 2.543 1.00 14.14 H new ATOM 0 HA PHE A 103 15.757 1.869 0.215 1.00 25.50 H new ATOM 0 HB2 PHE A 103 14.395 0.153 0.087 1.00 2.30 H new ATOM 0 HB3 PHE A 103 15.586 -0.563 1.156 1.00 2.30 H new ATOM 0 HD1 PHE A 103 12.204 0.950 0.993 1.00 4.10 H new ATOM 0 HD2 PHE A 103 15.005 -1.339 3.322 1.00 34.30 H new ATOM 0 HE1 PHE A 103 10.422 0.445 2.648 1.00 21.41 H new ATOM 0 HE2 PHE A 103 13.226 -1.832 4.990 1.00 64.14 H new ATOM 0 HZ PHE A 103 10.938 -0.910 4.664 1.00 11.33 H new ATOM 1147 N ASN A 104 14.520 2.839 3.115 1.00 34.41 N ATOM 1148 CA ASN A 104 13.651 3.872 3.655 1.00 1.20 C ATOM 1149 C ASN A 104 14.223 5.265 3.378 1.00 42.24 C ATOM 1150 O ASN A 104 13.470 6.192 3.082 1.00 64.53 O ATOM 1151 CB ASN A 104 13.394 3.674 5.155 1.00 64.13 C ATOM 1152 CG ASN A 104 12.011 4.164 5.510 1.00 21.43 C ATOM 1153 OD1 ASN A 104 11.166 3.399 5.954 1.00 70.22 O ATOM 1154 ND2 ASN A 104 11.694 5.411 5.244 1.00 2.14 N ATOM 0 H ASN A 104 15.019 2.279 3.806 1.00 34.41 H new ATOM 0 HA ASN A 104 12.690 3.788 3.147 1.00 1.20 H new ATOM 0 HB2 ASN A 104 13.493 2.620 5.413 1.00 64.13 H new ATOM 0 HB3 ASN A 104 14.141 4.216 5.735 1.00 64.13 H new ATOM 0 HD21 ASN A 104 10.743 5.742 5.408 1.00 2.14 H new ATOM 0 HD22 ASN A 104 12.399 6.049 4.874 1.00 2.14 H new ATOM 1161 N ALA A 105 15.539 5.440 3.485 1.00 74.13 N ATOM 1162 CA ALA A 105 16.231 6.706 3.301 1.00 42.12 C ATOM 1163 C ALA A 105 16.215 7.139 1.840 1.00 42.13 C ATOM 1164 O ALA A 105 16.035 8.326 1.567 1.00 33.21 O ATOM 1165 CB ALA A 105 17.678 6.588 3.771 1.00 31.34 C ATOM 0 H ALA A 105 16.172 4.673 3.711 1.00 74.13 H new ATOM 0 HA ALA A 105 15.708 7.457 3.894 1.00 42.12 H new ATOM 0 HB1 ALA A 105 18.186 7.542 3.628 1.00 31.34 H new ATOM 0 HB2 ALA A 105 17.697 6.321 4.828 1.00 31.34 H new ATOM 0 HB3 ALA A 105 18.186 5.816 3.193 1.00 31.34 H new ATOM 1171 N VAL A 106 16.400 6.214 0.896 1.00 63.54 N ATOM 1172 CA VAL A 106 16.236 6.475 -0.526 1.00 5.25 C ATOM 1173 C VAL A 106 14.800 6.954 -0.751 1.00 21.32 C ATOM 1174 O VAL A 106 14.604 8.059 -1.264 1.00 71.43 O ATOM 1175 CB VAL A 106 16.637 5.210 -1.318 1.00 51.44 C ATOM 1176 CG1 VAL A 106 16.294 5.272 -2.809 1.00 51.14 C ATOM 1177 CG2 VAL A 106 18.157 5.004 -1.233 1.00 4.43 C ATOM 0 H VAL A 106 16.671 5.253 1.105 1.00 63.54 H new ATOM 0 HA VAL A 106 16.890 7.266 -0.893 1.00 5.25 H new ATOM 0 HB VAL A 106 16.070 4.398 -0.863 1.00 51.44 H new ATOM 0 HG11 VAL A 106 16.607 4.347 -3.293 1.00 51.14 H new ATOM 0 HG12 VAL A 106 15.218 5.399 -2.930 1.00 51.14 H new ATOM 0 HG13 VAL A 106 16.812 6.115 -3.267 1.00 51.14 H new ATOM 0 HG21 VAL A 106 18.435 4.111 -1.793 1.00 4.43 H new ATOM 0 HG22 VAL A 106 18.666 5.870 -1.656 1.00 4.43 H new ATOM 0 HG23 VAL A 106 18.450 4.884 -0.190 1.00 4.43 H new ATOM 1187 N ARG A 107 13.794 6.194 -0.290 1.00 54.21 N ATOM 1188 CA ARG A 107 12.389 6.586 -0.460 1.00 22.51 C ATOM 1189 C ARG A 107 12.141 7.982 0.104 1.00 64.12 C ATOM 1190 O ARG A 107 11.586 8.824 -0.603 1.00 21.52 O ATOM 1191 CB ARG A 107 11.448 5.504 0.109 1.00 21.12 C ATOM 1192 CG ARG A 107 9.972 5.896 0.269 1.00 21.10 C ATOM 1193 CD ARG A 107 9.005 4.874 -0.347 1.00 25.53 C ATOM 1194 NE ARG A 107 9.145 3.491 0.129 1.00 25.31 N ATOM 1195 CZ ARG A 107 8.773 2.396 -0.557 1.00 5.22 C ATOM 1196 NH1 ARG A 107 8.451 2.452 -1.848 1.00 54.14 N1+ ATOM 1197 NH2 ARG A 107 8.707 1.217 0.042 1.00 5.01 N ATOM 0 H ARG A 107 13.928 5.310 0.200 1.00 54.21 H new ATOM 0 HA ARG A 107 12.160 6.653 -1.524 1.00 22.51 H new ATOM 0 HB2 ARG A 107 11.501 4.630 -0.540 1.00 21.12 H new ATOM 0 HB3 ARG A 107 11.828 5.200 1.084 1.00 21.12 H new ATOM 0 HG2 ARG A 107 9.745 6.008 1.329 1.00 21.10 H new ATOM 0 HG3 ARG A 107 9.808 6.868 -0.196 1.00 21.10 H new ATOM 0 HD2 ARG A 107 7.985 5.204 -0.151 1.00 25.53 H new ATOM 0 HD3 ARG A 107 9.140 4.881 -1.429 1.00 25.53 H new ATOM 0 HE ARG A 107 9.556 3.351 1.052 1.00 25.31 H new ATOM 0 HH11 ARG A 107 8.483 3.343 -2.343 1.00 54.14 H new ATOM 0 HH12 ARG A 107 8.173 1.604 -2.341 1.00 54.14 H new ATOM 0 HH21 ARG A 107 8.939 1.134 1.032 1.00 5.01 H new ATOM 0 HH22 ARG A 107 8.424 0.392 -0.486 1.00 5.01 H new ATOM 1211 N ASN A 108 12.565 8.246 1.340 1.00 32.24 N ATOM 1212 CA ASN A 108 12.408 9.527 2.007 1.00 52.22 C ATOM 1213 C ASN A 108 13.061 10.648 1.194 1.00 54.03 C ATOM 1214 O ASN A 108 12.429 11.669 0.950 1.00 1.23 O ATOM 1215 CB ASN A 108 13.037 9.474 3.405 1.00 23.21 C ATOM 1216 CG ASN A 108 12.176 8.813 4.468 1.00 33.14 C ATOM 1217 OD1 ASN A 108 12.804 8.093 5.389 1.00 72.11 O flip ATOM 1218 ND2 ASN A 108 10.968 9.018 4.530 1.00 40.22 N flip ATOM 0 H ASN A 108 13.040 7.551 1.916 1.00 32.24 H new ATOM 0 HA ASN A 108 11.342 9.735 2.096 1.00 52.22 H new ATOM 0 HB2 ASN A 108 13.985 8.939 3.341 1.00 23.21 H new ATOM 0 HB3 ASN A 108 13.266 10.491 3.724 1.00 23.21 H new ATOM 0 HD21 ASN A 108 10.508 9.575 3.810 1.00 40.22 H new ATOM 0 HD22 ASN A 108 10.424 8.632 5.302 1.00 40.22 H new ATOM 1225 N LYS A 109 14.323 10.495 0.779 1.00 34.25 N ATOM 1226 CA LYS A 109 15.053 11.506 0.006 1.00 4.24 C ATOM 1227 C LYS A 109 14.279 11.870 -1.261 1.00 52.33 C ATOM 1228 O LYS A 109 14.125 13.055 -1.568 1.00 43.24 O ATOM 1229 CB LYS A 109 16.455 10.952 -0.301 1.00 11.45 C ATOM 1230 CG LYS A 109 17.407 11.862 -1.100 1.00 73.44 C ATOM 1231 CD LYS A 109 18.713 11.086 -1.348 1.00 11.32 C ATOM 1232 CE LYS A 109 19.779 11.826 -2.172 1.00 53.01 C ATOM 1233 NZ LYS A 109 20.648 12.712 -1.362 1.00 63.10 N1+ ATOM 0 H LYS A 109 14.872 9.657 0.972 1.00 34.25 H new ATOM 0 HA LYS A 109 15.158 12.429 0.577 1.00 4.24 H new ATOM 0 HB2 LYS A 109 16.937 10.706 0.645 1.00 11.45 H new ATOM 0 HB3 LYS A 109 16.337 10.018 -0.851 1.00 11.45 H new ATOM 0 HG2 LYS A 109 16.951 12.152 -2.047 1.00 73.44 H new ATOM 0 HG3 LYS A 109 17.609 12.780 -0.548 1.00 73.44 H new ATOM 0 HD2 LYS A 109 19.145 10.820 -0.383 1.00 11.32 H new ATOM 0 HD3 LYS A 109 18.469 10.153 -1.856 1.00 11.32 H new ATOM 0 HE2 LYS A 109 20.401 11.094 -2.687 1.00 53.01 H new ATOM 0 HE3 LYS A 109 19.284 12.420 -2.940 1.00 53.01 H new ATOM 0 HZ1 LYS A 109 21.342 13.178 -1.981 1.00 63.10 H new ATOM 0 HZ2 LYS A 109 20.065 13.433 -0.891 1.00 63.10 H new ATOM 0 HZ3 LYS A 109 21.147 12.148 -0.645 1.00 63.10 H new ATOM 1247 N TYR A 110 13.808 10.859 -1.987 1.00 4.03 N ATOM 1248 CA TYR A 110 13.111 11.026 -3.251 1.00 14.03 C ATOM 1249 C TYR A 110 11.806 11.796 -3.006 1.00 13.45 C ATOM 1250 O TYR A 110 11.618 12.872 -3.587 1.00 0.21 O ATOM 1251 CB TYR A 110 12.892 9.655 -3.916 1.00 43.02 C ATOM 1252 CG TYR A 110 14.105 8.967 -4.549 1.00 2.34 C ATOM 1253 CD1 TYR A 110 15.410 9.053 -4.006 1.00 61.41 C ATOM 1254 CD2 TYR A 110 13.912 8.176 -5.700 1.00 24.11 C ATOM 1255 CE1 TYR A 110 16.486 8.344 -4.573 1.00 5.12 C ATOM 1256 CE2 TYR A 110 14.987 7.475 -6.274 1.00 30.31 C ATOM 1257 CZ TYR A 110 16.277 7.531 -5.707 1.00 63.43 C ATOM 1258 OH TYR A 110 17.295 6.811 -6.258 1.00 50.02 O ATOM 0 H TYR A 110 13.904 9.884 -1.704 1.00 4.03 H new ATOM 0 HA TYR A 110 13.709 11.614 -3.948 1.00 14.03 H new ATOM 0 HB2 TYR A 110 12.478 8.981 -3.166 1.00 43.02 H new ATOM 0 HB3 TYR A 110 12.134 9.775 -4.690 1.00 43.02 H new ATOM 0 HD1 TYR A 110 15.583 9.675 -3.140 1.00 61.41 H new ATOM 0 HD2 TYR A 110 12.930 8.108 -6.144 1.00 24.11 H new ATOM 0 HE1 TYR A 110 17.472 8.422 -4.140 1.00 5.12 H new ATOM 0 HE2 TYR A 110 14.822 6.884 -7.163 1.00 30.31 H new ATOM 0 HH TYR A 110 17.976 6.632 -5.576 1.00 50.02 H new ATOM 1268 N VAL A 111 10.932 11.304 -2.116 1.00 55.03 N ATOM 1269 CA VAL A 111 9.653 11.959 -1.848 1.00 12.21 C ATOM 1270 C VAL A 111 9.845 13.372 -1.305 1.00 2.32 C ATOM 1271 O VAL A 111 9.085 14.262 -1.675 1.00 12.24 O ATOM 1272 CB VAL A 111 8.769 11.095 -0.931 1.00 12.23 C ATOM 1273 CG1 VAL A 111 9.256 10.951 0.512 1.00 40.50 C ATOM 1274 CG2 VAL A 111 7.336 11.625 -0.874 1.00 62.01 C ATOM 0 H VAL A 111 11.091 10.456 -1.573 1.00 55.03 H new ATOM 0 HA VAL A 111 9.126 12.062 -2.797 1.00 12.21 H new ATOM 0 HB VAL A 111 8.823 10.111 -1.396 1.00 12.23 H new ATOM 0 HG11 VAL A 111 8.561 10.324 1.070 1.00 40.50 H new ATOM 0 HG12 VAL A 111 10.244 10.492 0.518 1.00 40.50 H new ATOM 0 HG13 VAL A 111 9.310 11.935 0.978 1.00 40.50 H new ATOM 0 HG21 VAL A 111 6.740 10.991 -0.218 1.00 62.01 H new ATOM 0 HG22 VAL A 111 7.340 12.645 -0.488 1.00 62.01 H new ATOM 0 HG23 VAL A 111 6.905 11.618 -1.875 1.00 62.01 H new ATOM 1284 N GLN A 112 10.852 13.605 -0.461 1.00 34.15 N ATOM 1285 CA GLN A 112 11.157 14.939 0.034 1.00 73.30 C ATOM 1286 C GLN A 112 11.457 15.860 -1.144 1.00 41.41 C ATOM 1287 O GLN A 112 10.790 16.876 -1.264 1.00 55.52 O ATOM 1288 CB GLN A 112 12.315 14.911 1.044 1.00 23.03 C ATOM 1289 CG GLN A 112 11.880 14.325 2.401 1.00 31.02 C ATOM 1290 CD GLN A 112 11.930 15.289 3.584 1.00 2.44 C ATOM 1291 OE1 GLN A 112 12.328 14.892 4.668 1.00 75.24 O ATOM 1292 NE2 GLN A 112 11.510 16.531 3.464 1.00 11.44 N ATOM 0 H GLN A 112 11.472 12.877 -0.106 1.00 34.15 H new ATOM 0 HA GLN A 112 10.289 15.327 0.568 1.00 73.30 H new ATOM 0 HB2 GLN A 112 13.136 14.319 0.639 1.00 23.03 H new ATOM 0 HB3 GLN A 112 12.694 15.923 1.190 1.00 23.03 H new ATOM 0 HG2 GLN A 112 10.861 13.950 2.304 1.00 31.02 H new ATOM 0 HG3 GLN A 112 12.515 13.468 2.627 1.00 31.02 H new ATOM 0 HE21 GLN A 112 11.176 16.871 2.562 1.00 11.44 H new ATOM 0 HE22 GLN A 112 11.519 17.153 4.273 1.00 11.44 H new ATOM 1301 N ARG A 113 12.399 15.532 -2.044 1.00 42.24 N ATOM 1302 CA ARG A 113 12.667 16.438 -3.173 1.00 52.32 C ATOM 1303 C ARG A 113 11.421 16.679 -4.030 1.00 23.52 C ATOM 1304 O ARG A 113 11.245 17.794 -4.516 1.00 73.54 O ATOM 1305 CB ARG A 113 13.821 15.954 -4.059 1.00 55.41 C ATOM 1306 CG ARG A 113 15.174 15.997 -3.325 1.00 12.32 C ATOM 1307 CD ARG A 113 16.367 15.767 -4.265 1.00 23.35 C ATOM 1308 NE ARG A 113 16.579 16.909 -5.178 1.00 2.02 N ATOM 1309 CZ ARG A 113 17.535 17.018 -6.112 1.00 21.31 C ATOM 1310 NH1 ARG A 113 18.399 16.024 -6.318 1.00 3.23 N1+ ATOM 1311 NH2 ARG A 113 17.623 18.132 -6.836 1.00 71.51 N ATOM 0 H ARG A 113 12.966 14.684 -2.017 1.00 42.24 H new ATOM 0 HA ARG A 113 12.964 17.384 -2.720 1.00 52.32 H new ATOM 0 HB2 ARG A 113 13.621 14.935 -4.389 1.00 55.41 H new ATOM 0 HB3 ARG A 113 13.875 16.574 -4.954 1.00 55.41 H new ATOM 0 HG2 ARG A 113 15.285 16.963 -2.833 1.00 12.32 H new ATOM 0 HG3 ARG A 113 15.182 15.238 -2.542 1.00 12.32 H new ATOM 0 HD2 ARG A 113 17.268 15.603 -3.674 1.00 23.35 H new ATOM 0 HD3 ARG A 113 16.200 14.862 -4.849 1.00 23.35 H new ATOM 0 HE ARG A 113 15.933 17.693 -5.089 1.00 2.02 H new ATOM 0 HH11 ARG A 113 18.337 15.171 -5.763 1.00 3.23 H new ATOM 0 HH12 ARG A 113 19.123 16.117 -7.031 1.00 3.23 H new ATOM 0 HH21 ARG A 113 16.966 18.896 -6.679 1.00 71.51 H new ATOM 0 HH22 ARG A 113 18.348 18.222 -7.548 1.00 71.51 H new ATOM 1325 N PHE A 114 10.580 15.663 -4.232 1.00 21.31 N ATOM 1326 CA PHE A 114 9.333 15.808 -4.975 1.00 74.10 C ATOM 1327 C PHE A 114 8.372 16.733 -4.226 1.00 4.13 C ATOM 1328 O PHE A 114 8.067 17.822 -4.707 1.00 0.23 O ATOM 1329 CB PHE A 114 8.763 14.403 -5.241 1.00 75.52 C ATOM 1330 CG PHE A 114 7.351 14.335 -5.796 1.00 54.21 C ATOM 1331 CD1 PHE A 114 7.048 14.943 -7.028 1.00 35.32 C ATOM 1332 CD2 PHE A 114 6.351 13.619 -5.106 1.00 53.34 C ATOM 1333 CE1 PHE A 114 5.753 14.839 -7.562 1.00 41.01 C ATOM 1334 CE2 PHE A 114 5.055 13.522 -5.639 1.00 4.33 C ATOM 1335 CZ PHE A 114 4.755 14.134 -6.868 1.00 3.13 C ATOM 0 H PHE A 114 10.747 14.719 -3.884 1.00 21.31 H new ATOM 0 HA PHE A 114 9.501 16.284 -5.941 1.00 74.10 H new ATOM 0 HB2 PHE A 114 9.428 13.892 -5.938 1.00 75.52 H new ATOM 0 HB3 PHE A 114 8.789 13.842 -4.307 1.00 75.52 H new ATOM 0 HD1 PHE A 114 7.811 15.489 -7.563 1.00 35.32 H new ATOM 0 HD2 PHE A 114 6.582 13.144 -4.164 1.00 53.34 H new ATOM 0 HE1 PHE A 114 5.523 15.303 -8.510 1.00 41.01 H new ATOM 0 HE2 PHE A 114 4.290 12.978 -5.105 1.00 4.33 H new ATOM 0 HZ PHE A 114 3.759 14.063 -7.279 1.00 3.13 H new ATOM 1345 N GLN A 115 7.875 16.331 -3.059 1.00 63.31 N ATOM 1346 CA GLN A 115 6.861 17.040 -2.315 1.00 75.33 C ATOM 1347 C GLN A 115 7.370 18.396 -1.826 1.00 23.32 C ATOM 1348 O GLN A 115 6.549 19.286 -1.679 1.00 2.44 O ATOM 1349 CB GLN A 115 6.285 16.120 -1.230 1.00 52.32 C ATOM 1350 CG GLN A 115 4.813 16.498 -1.055 1.00 61.30 C ATOM 1351 CD GLN A 115 4.059 15.716 0.017 1.00 23.22 C ATOM 1352 OE1 GLN A 115 2.905 15.359 -0.183 1.00 43.30 O ATOM 1353 NE2 GLN A 115 4.676 15.400 1.145 1.00 15.15 N ATOM 0 H GLN A 115 8.183 15.475 -2.598 1.00 63.31 H new ATOM 0 HA GLN A 115 6.024 17.298 -2.964 1.00 75.33 H new ATOM 0 HB2 GLN A 115 6.382 15.074 -1.521 1.00 52.32 H new ATOM 0 HB3 GLN A 115 6.828 16.242 -0.293 1.00 52.32 H new ATOM 0 HG2 GLN A 115 4.754 17.560 -0.815 1.00 61.30 H new ATOM 0 HG3 GLN A 115 4.304 16.358 -2.008 1.00 61.30 H new ATOM 0 HE21 GLN A 115 5.637 15.702 1.302 1.00 15.15 H new ATOM 0 HE22 GLN A 115 4.190 14.854 1.857 1.00 15.15 H new