USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=8 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 108 ASN : amide:sc= 0.928 K(o=2.1,f=1.2) USER MOD Set 1.2: A 112 GLN : amide:sc= 1.14 K(o=2.1,f=1.2) USER MOD Set 2.1: A 53 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 57 HIS : no HE2:sc= 0.389 K(o=0.39,f=-1.8) USER MOD Single : A 51 ASN : amide:sc= -2.53! K(o=-2.5!,f=-0.068) USER MOD Single : A 56 GLN : amide:sc= 1.03 K(o=1,f=-0.21) USER MOD Single : A 75 LYS NZ :NH3+ 178:sc= 1.21 (180deg=1.2) USER MOD Single : A 85 SER OG : rot 180:sc= 0 USER MOD Single : A 86 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 87 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 88 TYR OH : rot 180:sc= 0 USER MOD Single : A 92 LYS NZ :NH3+ -149:sc= 1.06 (180deg=0.169) USER MOD Single : A 95 TYR OH : rot 180:sc= 0 USER MOD Single : A 100 ASN : amide:sc= -0.0862 X(o=-0.086,f=0) USER MOD Single : A 101 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 104 ASN : amide:sc= -0.0868 X(o=-0.087,f=0) USER MOD Single : A 109 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 TYR OH : rot 40:sc= 1.27 USER MOD Single : A 115 GLN : amide:sc= -0.465 X(o=-0.47,f=-0.66) USER MOD ----------------------------------------------------------------- ATOM 393 N VAL A 50 1.770 10.258 -1.817 1.00 10.01 N ATOM 394 CA VAL A 50 3.071 9.719 -1.465 1.00 44.02 C ATOM 395 C VAL A 50 3.099 8.243 -1.839 1.00 33.23 C ATOM 396 O VAL A 50 3.921 7.855 -2.671 1.00 71.12 O ATOM 397 CB VAL A 50 3.369 9.947 0.034 1.00 13.42 C ATOM 398 CG1 VAL A 50 4.642 9.227 0.496 1.00 61.30 C ATOM 399 CG2 VAL A 50 3.476 11.448 0.337 1.00 50.00 C ATOM 0 HA VAL A 50 3.856 10.235 -2.017 1.00 44.02 H new ATOM 0 HB VAL A 50 2.534 9.521 0.591 1.00 13.42 H new ATOM 0 HG11 VAL A 50 4.805 9.420 1.556 1.00 61.30 H new ATOM 0 HG12 VAL A 50 4.532 8.155 0.335 1.00 61.30 H new ATOM 0 HG13 VAL A 50 5.495 9.594 -0.075 1.00 61.30 H new ATOM 0 HG21 VAL A 50 3.686 11.591 1.397 1.00 50.00 H new ATOM 0 HG22 VAL A 50 4.282 11.882 -0.255 1.00 50.00 H new ATOM 0 HG23 VAL A 50 2.536 11.938 0.084 1.00 50.00 H new ATOM 409 N ASN A 51 2.256 7.425 -1.197 1.00 14.03 N ATOM 410 CA ASN A 51 2.351 5.972 -1.263 1.00 34.23 C ATOM 411 C ASN A 51 2.268 5.445 -2.692 1.00 3.53 C ATOM 412 O ASN A 51 2.885 4.430 -2.988 1.00 12.21 O ATOM 413 CB ASN A 51 1.365 5.274 -0.310 1.00 50.31 C ATOM 414 CG ASN A 51 -0.138 5.387 -0.592 1.00 23.45 C ATOM 415 OD1 ASN A 51 -0.890 5.590 0.354 1.00 12.11 O ATOM 416 ND2 ASN A 51 -0.613 5.232 -1.820 1.00 31.25 N ATOM 0 H ASN A 51 1.487 7.760 -0.616 1.00 14.03 H new ATOM 0 HA ASN A 51 3.348 5.713 -0.906 1.00 34.23 H new ATOM 0 HB2 ASN A 51 1.619 4.214 -0.291 1.00 50.31 H new ATOM 0 HB3 ASN A 51 1.543 5.663 0.693 1.00 50.31 H new ATOM 0 HD21 ASN A 51 -1.618 5.281 -1.988 1.00 31.25 H new ATOM 0 HD22 ASN A 51 0.026 5.064 -2.597 1.00 31.25 H new ATOM 423 N GLU A 52 1.588 6.179 -3.573 1.00 24.01 N ATOM 424 CA GLU A 52 1.576 6.055 -5.011 1.00 62.14 C ATOM 425 C GLU A 52 3.009 5.879 -5.521 1.00 24.12 C ATOM 426 O GLU A 52 3.413 4.779 -5.893 1.00 54.20 O ATOM 427 CB GLU A 52 0.898 7.352 -5.490 1.00 2.41 C ATOM 428 CG GLU A 52 0.593 7.400 -6.977 1.00 25.12 C ATOM 429 CD GLU A 52 1.845 7.658 -7.819 1.00 13.43 C ATOM 430 OE1 GLU A 52 2.372 8.794 -7.744 1.00 54.23 O1- ATOM 431 OE2 GLU A 52 2.302 6.696 -8.478 1.00 71.40 O ATOM 0 H GLU A 52 0.983 6.938 -3.260 1.00 24.01 H new ATOM 0 HA GLU A 52 1.037 5.185 -5.388 1.00 62.14 H new ATOM 0 HB2 GLU A 52 -0.033 7.484 -4.938 1.00 2.41 H new ATOM 0 HB3 GLU A 52 1.540 8.196 -5.238 1.00 2.41 H new ATOM 0 HG2 GLU A 52 0.140 6.457 -7.283 1.00 25.12 H new ATOM 0 HG3 GLU A 52 -0.140 8.183 -7.170 1.00 25.12 H new ATOM 438 N TYR A 53 3.798 6.946 -5.472 1.00 71.40 N ATOM 439 CA TYR A 53 5.137 7.003 -6.024 1.00 44.43 C ATOM 440 C TYR A 53 6.093 6.082 -5.249 1.00 44.20 C ATOM 441 O TYR A 53 7.047 5.547 -5.826 1.00 2.12 O ATOM 442 CB TYR A 53 5.574 8.473 -5.975 1.00 44.11 C ATOM 443 CG TYR A 53 6.692 8.874 -6.918 1.00 71.04 C ATOM 444 CD1 TYR A 53 6.472 8.894 -8.310 1.00 41.33 C ATOM 445 CD2 TYR A 53 7.916 9.333 -6.401 1.00 5.04 C ATOM 446 CE1 TYR A 53 7.469 9.376 -9.182 1.00 30.14 C ATOM 447 CE2 TYR A 53 8.917 9.810 -7.264 1.00 34.21 C ATOM 448 CZ TYR A 53 8.694 9.849 -8.657 1.00 52.53 C ATOM 449 OH TYR A 53 9.684 10.318 -9.467 1.00 21.24 O ATOM 0 H TYR A 53 3.510 7.820 -5.032 1.00 71.40 H new ATOM 0 HA TYR A 53 5.156 6.644 -7.053 1.00 44.43 H new ATOM 0 HB2 TYR A 53 4.705 9.095 -6.190 1.00 44.11 H new ATOM 0 HB3 TYR A 53 5.887 8.703 -4.956 1.00 44.11 H new ATOM 0 HD1 TYR A 53 5.534 8.538 -8.711 1.00 41.33 H new ATOM 0 HD2 TYR A 53 8.088 9.319 -5.335 1.00 5.04 H new ATOM 0 HE1 TYR A 53 7.298 9.384 -10.248 1.00 30.14 H new ATOM 0 HE2 TYR A 53 9.860 10.148 -6.860 1.00 34.21 H new ATOM 0 HH TYR A 53 10.448 10.599 -8.921 1.00 21.24 H new ATOM 459 N LEU A 54 5.851 5.876 -3.944 1.00 71.14 N ATOM 460 CA LEU A 54 6.616 4.924 -3.126 1.00 2.32 C ATOM 461 C LEU A 54 6.403 3.485 -3.614 1.00 14.55 C ATOM 462 O LEU A 54 7.311 2.665 -3.456 1.00 53.40 O ATOM 463 CB LEU A 54 6.223 4.991 -1.638 1.00 34.32 C ATOM 464 CG LEU A 54 6.409 6.349 -0.935 1.00 45.43 C ATOM 465 CD1 LEU A 54 6.311 6.182 0.589 1.00 4.02 C ATOM 466 CD2 LEU A 54 7.684 7.087 -1.360 1.00 73.43 C ATOM 0 H LEU A 54 5.120 6.365 -3.428 1.00 71.14 H new ATOM 0 HA LEU A 54 7.664 5.207 -3.231 1.00 2.32 H new ATOM 0 HB2 LEU A 54 5.176 4.702 -1.549 1.00 34.32 H new ATOM 0 HB3 LEU A 54 6.806 4.245 -1.098 1.00 34.32 H new ATOM 0 HG LEU A 54 5.592 6.992 -1.262 1.00 45.43 H new ATOM 0 HD11 LEU A 54 6.445 7.151 1.071 1.00 4.02 H new ATOM 0 HD12 LEU A 54 5.332 5.780 0.849 1.00 4.02 H new ATOM 0 HD13 LEU A 54 7.087 5.497 0.931 1.00 4.02 H new ATOM 0 HD21 LEU A 54 7.751 8.035 -0.826 1.00 73.43 H new ATOM 0 HD22 LEU A 54 8.555 6.475 -1.124 1.00 73.43 H new ATOM 0 HD23 LEU A 54 7.654 7.276 -2.433 1.00 73.43 H new ATOM 478 N ALA A 55 5.223 3.161 -4.156 1.00 65.24 N ATOM 479 CA ALA A 55 4.920 1.849 -4.716 1.00 53.40 C ATOM 480 C ALA A 55 5.374 1.764 -6.175 1.00 34.25 C ATOM 481 O ALA A 55 6.018 0.787 -6.558 1.00 14.25 O ATOM 482 CB ALA A 55 3.421 1.552 -4.595 1.00 54.42 C ATOM 0 H ALA A 55 4.444 3.816 -4.216 1.00 65.24 H new ATOM 0 HA ALA A 55 5.468 1.097 -4.149 1.00 53.40 H new ATOM 0 HB1 ALA A 55 3.210 0.570 -5.017 1.00 54.42 H new ATOM 0 HB2 ALA A 55 3.131 1.566 -3.544 1.00 54.42 H new ATOM 0 HB3 ALA A 55 2.855 2.309 -5.137 1.00 54.42 H new ATOM 488 N GLN A 56 5.061 2.770 -6.995 1.00 52.30 N ATOM 489 CA GLN A 56 5.395 2.787 -8.416 1.00 31.04 C ATOM 490 C GLN A 56 6.893 2.629 -8.621 1.00 63.23 C ATOM 491 O GLN A 56 7.329 1.805 -9.424 1.00 23.32 O ATOM 492 CB GLN A 56 4.894 4.083 -9.087 1.00 61.04 C ATOM 493 CG GLN A 56 3.760 3.793 -10.071 1.00 32.11 C ATOM 494 CD GLN A 56 2.560 3.167 -9.369 1.00 24.22 C ATOM 495 OE1 GLN A 56 2.347 1.958 -9.441 1.00 41.12 O ATOM 496 NE2 GLN A 56 1.796 3.959 -8.643 1.00 65.22 N ATOM 0 H GLN A 56 4.563 3.604 -6.685 1.00 52.30 H new ATOM 0 HA GLN A 56 4.891 1.943 -8.887 1.00 31.04 H new ATOM 0 HB2 GLN A 56 4.548 4.780 -8.324 1.00 61.04 H new ATOM 0 HB3 GLN A 56 5.719 4.567 -9.610 1.00 61.04 H new ATOM 0 HG2 GLN A 56 3.455 4.718 -10.560 1.00 32.11 H new ATOM 0 HG3 GLN A 56 4.117 3.122 -10.852 1.00 32.11 H new ATOM 0 HE21 GLN A 56 1.994 4.959 -8.600 1.00 65.22 H new ATOM 0 HE22 GLN A 56 1.007 3.572 -8.125 1.00 65.22 H new ATOM 505 N HIS A 57 7.690 3.394 -7.881 1.00 10.21 N ATOM 506 CA HIS A 57 9.137 3.374 -8.011 1.00 70.41 C ATOM 507 C HIS A 57 9.786 2.369 -7.055 1.00 5.24 C ATOM 508 O HIS A 57 10.993 2.445 -6.860 1.00 41.53 O ATOM 509 CB HIS A 57 9.688 4.798 -7.840 1.00 50.44 C ATOM 510 CG HIS A 57 9.945 5.527 -9.130 1.00 1.51 C ATOM 511 ND1 HIS A 57 9.456 6.773 -9.469 1.00 71.44 N ATOM 512 CD2 HIS A 57 10.817 5.136 -10.110 1.00 34.41 C ATOM 513 CE1 HIS A 57 10.028 7.123 -10.635 1.00 25.03 C ATOM 514 NE2 HIS A 57 10.851 6.154 -11.061 1.00 2.24 N ATOM 0 H HIS A 57 7.347 4.045 -7.174 1.00 10.21 H new ATOM 0 HA HIS A 57 9.396 3.029 -9.012 1.00 70.41 H new ATOM 0 HB2 HIS A 57 8.983 5.378 -7.244 1.00 50.44 H new ATOM 0 HB3 HIS A 57 10.618 4.748 -7.274 1.00 50.44 H new ATOM 0 HD1 HIS A 57 8.786 7.325 -8.934 1.00 71.44 H new ATOM 0 HD2 HIS A 57 11.374 4.211 -10.140 1.00 34.41 H new ATOM 0 HE1 HIS A 57 9.850 8.053 -11.155 1.00 25.03 H new ATOM 522 N ASP A 58 9.054 1.425 -6.452 1.00 71.04 N ATOM 523 CA ASP A 58 9.648 0.500 -5.477 1.00 50.40 C ATOM 524 C ASP A 58 10.873 -0.257 -6.008 1.00 63.11 C ATOM 525 O ASP A 58 11.741 -0.620 -5.219 1.00 32.34 O ATOM 526 CB ASP A 58 8.623 -0.500 -4.933 1.00 50.51 C ATOM 527 CG ASP A 58 8.484 -1.762 -5.790 1.00 44.51 C ATOM 528 OD1 ASP A 58 8.073 -1.661 -6.968 1.00 73.02 O1- ATOM 529 OD2 ASP A 58 8.735 -2.886 -5.293 1.00 45.42 O ATOM 0 H ASP A 58 8.058 1.281 -6.619 1.00 71.04 H new ATOM 0 HA ASP A 58 9.990 1.141 -4.665 1.00 50.40 H new ATOM 0 HB2 ASP A 58 8.910 -0.787 -3.921 1.00 50.51 H new ATOM 0 HB3 ASP A 58 7.652 -0.010 -4.862 1.00 50.51 H new ATOM 534 N GLY A 59 10.967 -0.455 -7.324 1.00 14.41 N ATOM 535 CA GLY A 59 12.146 -0.996 -7.987 1.00 41.24 C ATOM 536 C GLY A 59 13.360 -0.100 -7.765 1.00 74.02 C ATOM 537 O GLY A 59 14.388 -0.598 -7.321 1.00 53.50 O ATOM 0 H GLY A 59 10.207 -0.238 -7.969 1.00 14.41 H new ATOM 0 HA2 GLY A 59 12.354 -1.996 -7.607 1.00 41.24 H new ATOM 0 HA3 GLY A 59 11.953 -1.095 -9.055 1.00 41.24 H new ATOM 541 N GLU A 60 13.235 1.200 -8.042 1.00 33.25 N ATOM 542 CA GLU A 60 14.266 2.212 -7.840 1.00 33.05 C ATOM 543 C GLU A 60 14.657 2.207 -6.369 1.00 5.14 C ATOM 544 O GLU A 60 15.830 2.069 -6.048 1.00 70.02 O ATOM 545 CB GLU A 60 13.754 3.595 -8.288 1.00 41.42 C ATOM 546 CG GLU A 60 14.789 4.721 -8.096 1.00 2.44 C ATOM 547 CD GLU A 60 15.229 5.368 -9.411 1.00 41.23 C ATOM 548 OE1 GLU A 60 16.029 4.741 -10.145 1.00 71.34 O1- ATOM 549 OE2 GLU A 60 14.843 6.526 -9.688 1.00 41.41 O ATOM 0 H GLU A 60 12.375 1.589 -8.429 1.00 33.25 H new ATOM 0 HA GLU A 60 15.145 1.987 -8.444 1.00 33.05 H new ATOM 0 HB2 GLU A 60 13.471 3.547 -9.340 1.00 41.42 H new ATOM 0 HB3 GLU A 60 12.853 3.840 -7.726 1.00 41.42 H new ATOM 0 HG2 GLU A 60 14.366 5.487 -7.446 1.00 2.44 H new ATOM 0 HG3 GLU A 60 15.664 4.318 -7.587 1.00 2.44 H new ATOM 556 N ILE A 61 13.680 2.326 -5.467 1.00 24.12 N ATOM 557 CA ILE A 61 13.967 2.432 -4.038 1.00 34.41 C ATOM 558 C ILE A 61 14.721 1.177 -3.575 1.00 45.30 C ATOM 559 O ILE A 61 15.767 1.271 -2.924 1.00 41.10 O ATOM 560 CB ILE A 61 12.683 2.653 -3.204 1.00 53.30 C ATOM 561 CG1 ILE A 61 11.785 3.760 -3.794 1.00 32.51 C ATOM 562 CG2 ILE A 61 13.064 3.041 -1.763 1.00 22.21 C ATOM 563 CD1 ILE A 61 10.498 4.016 -3.004 1.00 41.02 C ATOM 0 H ILE A 61 12.688 2.351 -5.701 1.00 24.12 H new ATOM 0 HA ILE A 61 14.595 3.308 -3.877 1.00 34.41 H new ATOM 0 HB ILE A 61 12.123 1.718 -3.220 1.00 53.30 H new ATOM 0 HG12 ILE A 61 12.357 4.687 -3.845 1.00 32.51 H new ATOM 0 HG13 ILE A 61 11.522 3.491 -4.817 1.00 32.51 H new ATOM 0 HG21 ILE A 61 12.158 3.196 -1.177 1.00 22.21 H new ATOM 0 HG22 ILE A 61 13.654 2.241 -1.315 1.00 22.21 H new ATOM 0 HG23 ILE A 61 13.650 3.960 -1.776 1.00 22.21 H new ATOM 0 HD11 ILE A 61 9.926 4.808 -3.487 1.00 41.02 H new ATOM 0 HD12 ILE A 61 9.902 3.104 -2.975 1.00 41.02 H new ATOM 0 HD13 ILE A 61 10.749 4.318 -1.987 1.00 41.02 H new ATOM 575 N ARG A 62 14.193 -0.010 -3.888 1.00 74.11 N ATOM 576 CA ARG A 62 14.792 -1.258 -3.441 1.00 42.54 C ATOM 577 C ARG A 62 16.170 -1.431 -4.062 1.00 45.24 C ATOM 578 O ARG A 62 17.067 -1.894 -3.364 1.00 22.23 O ATOM 579 CB ARG A 62 13.865 -2.442 -3.747 1.00 54.10 C ATOM 580 CG ARG A 62 14.340 -3.687 -2.991 1.00 52.51 C ATOM 581 CD ARG A 62 13.528 -4.926 -3.374 1.00 30.44 C ATOM 582 NE ARG A 62 14.100 -6.134 -2.759 1.00 62.14 N ATOM 583 CZ ARG A 62 15.249 -6.730 -3.107 1.00 64.13 C ATOM 584 NH1 ARG A 62 15.908 -6.355 -4.198 1.00 34.01 N1+ ATOM 585 NH2 ARG A 62 15.739 -7.694 -2.339 1.00 61.22 N ATOM 0 H ARG A 62 13.350 -0.126 -4.451 1.00 74.11 H new ATOM 0 HA ARG A 62 14.922 -1.226 -2.359 1.00 42.54 H new ATOM 0 HB2 ARG A 62 12.843 -2.199 -3.458 1.00 54.10 H new ATOM 0 HB3 ARG A 62 13.855 -2.639 -4.819 1.00 54.10 H new ATOM 0 HG2 ARG A 62 15.394 -3.862 -3.205 1.00 52.51 H new ATOM 0 HG3 ARG A 62 14.257 -3.515 -1.918 1.00 52.51 H new ATOM 0 HD2 ARG A 62 12.494 -4.803 -3.052 1.00 30.44 H new ATOM 0 HD3 ARG A 62 13.513 -5.036 -4.458 1.00 30.44 H new ATOM 0 HE ARG A 62 13.572 -6.558 -1.996 1.00 62.14 H new ATOM 0 HH11 ARG A 62 15.541 -5.605 -4.783 1.00 34.01 H new ATOM 0 HH12 ARG A 62 16.781 -6.818 -4.451 1.00 34.01 H new ATOM 0 HH21 ARG A 62 15.242 -7.975 -1.494 1.00 61.22 H new ATOM 0 HH22 ARG A 62 16.613 -8.155 -2.594 1.00 61.22 H new ATOM 599 N ALA A 63 16.349 -1.099 -5.337 1.00 24.41 N ATOM 600 CA ALA A 63 17.610 -1.275 -6.031 1.00 30.05 C ATOM 601 C ALA A 63 18.654 -0.278 -5.532 1.00 52.23 C ATOM 602 O ALA A 63 19.795 -0.676 -5.319 1.00 22.15 O ATOM 603 CB ALA A 63 17.383 -1.149 -7.535 1.00 43.40 C ATOM 0 H ALA A 63 15.613 -0.697 -5.918 1.00 24.41 H new ATOM 0 HA ALA A 63 17.999 -2.271 -5.822 1.00 30.05 H new ATOM 0 HB1 ALA A 63 18.330 -1.281 -8.058 1.00 43.40 H new ATOM 0 HB2 ALA A 63 16.678 -1.913 -7.862 1.00 43.40 H new ATOM 0 HB3 ALA A 63 16.978 -0.162 -7.761 1.00 43.40 H new ATOM 609 N GLU A 64 18.295 0.988 -5.308 1.00 10.23 N ATOM 610 CA GLU A 64 19.216 2.017 -4.833 1.00 34.13 C ATOM 611 C GLU A 64 19.651 1.699 -3.394 1.00 43.10 C ATOM 612 O GLU A 64 20.795 1.949 -3.010 1.00 51.33 O ATOM 613 CB GLU A 64 18.515 3.382 -4.937 1.00 4.04 C ATOM 614 CG GLU A 64 19.441 4.571 -4.648 1.00 41.00 C ATOM 615 CD GLU A 64 19.905 5.332 -5.889 1.00 23.55 C ATOM 616 OE1 GLU A 64 19.121 6.144 -6.427 1.00 43.20 O ATOM 617 OE2 GLU A 64 21.083 5.155 -6.274 1.00 31.24 O1- ATOM 0 H GLU A 64 17.345 1.329 -5.454 1.00 10.23 H new ATOM 0 HA GLU A 64 20.118 2.044 -5.444 1.00 34.13 H new ATOM 0 HB2 GLU A 64 18.098 3.492 -5.938 1.00 4.04 H new ATOM 0 HB3 GLU A 64 17.678 3.406 -4.239 1.00 4.04 H new ATOM 0 HG2 GLU A 64 18.924 5.265 -3.985 1.00 41.00 H new ATOM 0 HG3 GLU A 64 20.318 4.210 -4.111 1.00 41.00 H new ATOM 624 N ALA A 65 18.756 1.108 -2.596 1.00 22.23 N ATOM 625 CA ALA A 65 19.109 0.562 -1.296 1.00 62.12 C ATOM 626 C ALA A 65 20.041 -0.639 -1.451 1.00 53.42 C ATOM 627 O ALA A 65 21.091 -0.700 -0.821 1.00 25.31 O ATOM 628 CB ALA A 65 17.843 0.167 -0.536 1.00 30.33 C ATOM 0 H ALA A 65 17.771 0.998 -2.838 1.00 22.23 H new ATOM 0 HA ALA A 65 19.636 1.327 -0.726 1.00 62.12 H new ATOM 0 HB1 ALA A 65 18.115 -0.241 0.437 1.00 30.33 H new ATOM 0 HB2 ALA A 65 17.213 1.045 -0.397 1.00 30.33 H new ATOM 0 HB3 ALA A 65 17.297 -0.585 -1.105 1.00 30.33 H new ATOM 634 N ALA A 66 19.643 -1.622 -2.259 1.00 24.13 N ATOM 635 CA ALA A 66 20.341 -2.888 -2.390 1.00 74.32 C ATOM 636 C ALA A 66 21.754 -2.717 -2.944 1.00 21.23 C ATOM 637 O ALA A 66 22.623 -3.532 -2.620 1.00 5.33 O ATOM 638 CB ALA A 66 19.543 -3.825 -3.302 1.00 41.24 C ATOM 0 H ALA A 66 18.813 -1.554 -2.847 1.00 24.13 H new ATOM 0 HA ALA A 66 20.429 -3.316 -1.392 1.00 74.32 H new ATOM 0 HB1 ALA A 66 20.070 -4.774 -3.398 1.00 41.24 H new ATOM 0 HB2 ALA A 66 18.557 -3.999 -2.871 1.00 41.24 H new ATOM 0 HB3 ALA A 66 19.434 -3.369 -4.286 1.00 41.24 H new ATOM 644 N ALA A 67 21.963 -1.751 -3.839 1.00 61.02 N ATOM 645 CA ALA A 67 23.210 -1.546 -4.555 1.00 52.21 C ATOM 646 C ALA A 67 24.280 -0.875 -3.699 1.00 74.24 C ATOM 647 O ALA A 67 25.462 -1.022 -4.031 1.00 22.23 O ATOM 648 CB ALA A 67 22.943 -0.684 -5.794 1.00 71.30 C ATOM 0 H ALA A 67 21.244 -1.072 -4.089 1.00 61.02 H new ATOM 0 HA ALA A 67 23.588 -2.529 -4.835 1.00 52.21 H new ATOM 0 HB1 ALA A 67 23.876 -0.527 -6.336 1.00 71.30 H new ATOM 0 HB2 ALA A 67 22.228 -1.190 -6.442 1.00 71.30 H new ATOM 0 HB3 ALA A 67 22.535 0.279 -5.486 1.00 71.30 H new ATOM 654 N ASP A 68 23.882 -0.118 -2.664 1.00 42.41 N ATOM 655 CA ASP A 68 24.792 0.876 -2.085 1.00 65.30 C ATOM 656 C ASP A 68 25.996 0.133 -1.483 1.00 61.54 C ATOM 657 O ASP A 68 25.814 -0.957 -0.922 1.00 74.14 O ATOM 658 CB ASP A 68 24.098 1.762 -1.020 1.00 21.21 C ATOM 659 CG ASP A 68 24.669 1.644 0.401 1.00 11.05 C ATOM 660 OD1 ASP A 68 25.772 2.176 0.621 1.00 54.02 O1- ATOM 661 OD2 ASP A 68 24.033 1.077 1.315 1.00 14.21 O ATOM 0 H ASP A 68 22.964 -0.173 -2.223 1.00 42.41 H new ATOM 0 HA ASP A 68 25.120 1.554 -2.873 1.00 65.30 H new ATOM 0 HB2 ASP A 68 24.166 2.803 -1.336 1.00 21.21 H new ATOM 0 HB3 ASP A 68 23.039 1.506 -0.991 1.00 21.21 H new ATOM 666 N PRO A 69 27.214 0.703 -1.545 1.00 12.44 N ATOM 667 CA PRO A 69 28.445 0.049 -1.110 1.00 33.42 C ATOM 668 C PRO A 69 28.359 -0.488 0.322 1.00 51.11 C ATOM 669 O PRO A 69 28.938 -1.533 0.632 1.00 71.10 O ATOM 670 CB PRO A 69 29.557 1.090 -1.262 1.00 45.14 C ATOM 671 CG PRO A 69 28.819 2.418 -1.405 1.00 44.23 C ATOM 672 CD PRO A 69 27.507 2.027 -2.068 1.00 41.04 C ATOM 0 HA PRO A 69 28.641 -0.833 -1.720 1.00 33.42 H new ATOM 0 HB2 PRO A 69 30.218 1.094 -0.395 1.00 45.14 H new ATOM 0 HB3 PRO A 69 30.177 0.884 -2.135 1.00 45.14 H new ATOM 0 HG2 PRO A 69 28.654 2.891 -0.437 1.00 44.23 H new ATOM 0 HG3 PRO A 69 29.381 3.126 -2.014 1.00 44.23 H new ATOM 0 HD2 PRO A 69 26.714 2.734 -1.825 1.00 41.04 H new ATOM 0 HD3 PRO A 69 27.600 2.013 -3.154 1.00 41.04 H new ATOM 680 N ALA A 70 27.675 0.229 1.209 1.00 65.14 N ATOM 681 CA ALA A 70 27.549 -0.107 2.612 1.00 12.03 C ATOM 682 C ALA A 70 26.640 -1.326 2.788 1.00 21.23 C ATOM 683 O ALA A 70 26.990 -2.228 3.557 1.00 31.25 O ATOM 684 CB ALA A 70 27.022 1.118 3.360 1.00 52.23 C ATOM 0 H ALA A 70 27.180 1.085 0.957 1.00 65.14 H new ATOM 0 HA ALA A 70 28.520 -0.377 3.028 1.00 12.03 H new ATOM 0 HB1 ALA A 70 26.921 0.882 4.419 1.00 52.23 H new ATOM 0 HB2 ALA A 70 27.719 1.947 3.238 1.00 52.23 H new ATOM 0 HB3 ALA A 70 26.049 1.400 2.957 1.00 52.23 H new ATOM 690 N VAL A 71 25.503 -1.378 2.086 1.00 4.02 N ATOM 691 CA VAL A 71 24.631 -2.539 2.045 1.00 34.22 C ATOM 692 C VAL A 71 25.383 -3.705 1.432 1.00 12.25 C ATOM 693 O VAL A 71 25.441 -4.745 2.083 1.00 42.42 O ATOM 694 CB VAL A 71 23.320 -2.218 1.301 1.00 24.11 C ATOM 695 CG1 VAL A 71 22.521 -3.472 0.895 1.00 53.41 C ATOM 696 CG2 VAL A 71 22.404 -1.427 2.241 1.00 45.34 C ATOM 0 H VAL A 71 25.164 -0.597 1.524 1.00 4.02 H new ATOM 0 HA VAL A 71 24.342 -2.821 3.057 1.00 34.22 H new ATOM 0 HB VAL A 71 23.607 -1.672 0.402 1.00 24.11 H new ATOM 0 HG11 VAL A 71 21.611 -3.171 0.376 1.00 53.41 H new ATOM 0 HG12 VAL A 71 23.127 -4.092 0.235 1.00 53.41 H new ATOM 0 HG13 VAL A 71 22.259 -4.041 1.787 1.00 53.41 H new ATOM 0 HG21 VAL A 71 21.471 -1.192 1.728 1.00 45.34 H new ATOM 0 HG22 VAL A 71 22.190 -2.024 3.128 1.00 45.34 H new ATOM 0 HG23 VAL A 71 22.898 -0.502 2.537 1.00 45.34 H new ATOM 706 N VAL A 72 25.937 -3.584 0.221 1.00 1.44 N ATOM 707 CA VAL A 72 26.502 -4.754 -0.443 1.00 30.34 C ATOM 708 C VAL A 72 27.658 -5.342 0.353 1.00 44.41 C ATOM 709 O VAL A 72 27.812 -6.562 0.400 1.00 73.41 O ATOM 710 CB VAL A 72 26.933 -4.489 -1.892 1.00 25.32 C ATOM 711 CG1 VAL A 72 25.710 -4.179 -2.751 1.00 3.05 C ATOM 712 CG2 VAL A 72 27.952 -3.372 -2.083 1.00 43.33 C ATOM 0 H VAL A 72 26.004 -2.712 -0.304 1.00 1.44 H new ATOM 0 HA VAL A 72 25.693 -5.483 -0.485 1.00 30.34 H new ATOM 0 HB VAL A 72 27.431 -5.408 -2.200 1.00 25.32 H new ATOM 0 HG11 VAL A 72 26.024 -3.992 -3.778 1.00 3.05 H new ATOM 0 HG12 VAL A 72 25.026 -5.027 -2.730 1.00 3.05 H new ATOM 0 HG13 VAL A 72 25.205 -3.296 -2.360 1.00 3.05 H new ATOM 0 HG21 VAL A 72 28.186 -3.270 -3.143 1.00 43.33 H new ATOM 0 HG22 VAL A 72 27.539 -2.435 -1.711 1.00 43.33 H new ATOM 0 HG23 VAL A 72 28.862 -3.611 -1.532 1.00 43.33 H new ATOM 722 N ALA A 73 28.466 -4.487 0.974 1.00 30.12 N ATOM 723 CA ALA A 73 29.513 -4.909 1.890 1.00 32.23 C ATOM 724 C ALA A 73 28.906 -5.710 3.042 1.00 30.33 C ATOM 725 O ALA A 73 29.242 -6.884 3.213 1.00 12.24 O ATOM 726 CB ALA A 73 30.299 -3.693 2.376 1.00 44.31 C ATOM 0 H ALA A 73 28.409 -3.476 0.853 1.00 30.12 H new ATOM 0 HA ALA A 73 30.215 -5.565 1.375 1.00 32.23 H new ATOM 0 HB1 ALA A 73 31.082 -4.016 3.062 1.00 44.31 H new ATOM 0 HB2 ALA A 73 30.750 -3.187 1.523 1.00 44.31 H new ATOM 0 HB3 ALA A 73 29.626 -3.007 2.891 1.00 44.31 H new ATOM 732 N ALA A 74 27.987 -5.095 3.796 1.00 71.50 N ATOM 733 CA ALA A 74 27.384 -5.713 4.968 1.00 45.11 C ATOM 734 C ALA A 74 26.717 -7.049 4.625 1.00 13.04 C ATOM 735 O ALA A 74 26.962 -8.058 5.291 1.00 71.12 O ATOM 736 CB ALA A 74 26.404 -4.744 5.638 1.00 71.34 C ATOM 0 H ALA A 74 27.645 -4.153 3.605 1.00 71.50 H new ATOM 0 HA ALA A 74 28.179 -5.935 5.680 1.00 45.11 H new ATOM 0 HB1 ALA A 74 25.962 -5.221 6.513 1.00 71.34 H new ATOM 0 HB2 ALA A 74 26.936 -3.844 5.946 1.00 71.34 H new ATOM 0 HB3 ALA A 74 25.617 -4.477 4.933 1.00 71.34 H new ATOM 742 N LYS A 75 25.889 -7.044 3.577 1.00 61.31 N ATOM 743 CA LYS A 75 25.218 -8.188 2.990 1.00 23.21 C ATOM 744 C LYS A 75 26.227 -9.269 2.619 1.00 53.20 C ATOM 745 O LYS A 75 26.033 -10.406 3.021 1.00 13.04 O ATOM 746 CB LYS A 75 24.403 -7.693 1.779 1.00 62.24 C ATOM 747 CG LYS A 75 23.320 -8.651 1.274 1.00 3.12 C ATOM 748 CD LYS A 75 23.868 -9.950 0.686 1.00 41.12 C ATOM 749 CE LYS A 75 22.892 -10.479 -0.361 1.00 43.34 C ATOM 750 NZ LYS A 75 23.411 -11.693 -1.006 1.00 61.02 N1+ ATOM 0 H LYS A 75 25.660 -6.178 3.089 1.00 61.31 H new ATOM 0 HA LYS A 75 24.536 -8.647 3.705 1.00 23.21 H new ATOM 0 HB2 LYS A 75 23.931 -6.747 2.044 1.00 62.24 H new ATOM 0 HB3 LYS A 75 25.092 -7.487 0.960 1.00 62.24 H new ATOM 0 HG2 LYS A 75 22.649 -8.892 2.098 1.00 3.12 H new ATOM 0 HG3 LYS A 75 22.724 -8.143 0.515 1.00 3.12 H new ATOM 0 HD2 LYS A 75 24.845 -9.775 0.234 1.00 41.12 H new ATOM 0 HD3 LYS A 75 24.009 -10.689 1.475 1.00 41.12 H new ATOM 0 HE2 LYS A 75 21.933 -10.695 0.109 1.00 43.34 H new ATOM 0 HE3 LYS A 75 22.712 -9.712 -1.115 1.00 43.34 H new ATOM 0 HZ1 LYS A 75 22.712 -12.049 -1.689 1.00 61.02 H new ATOM 0 HZ2 LYS A 75 24.297 -11.471 -1.502 1.00 61.02 H new ATOM 0 HZ3 LYS A 75 23.591 -12.420 -0.284 1.00 61.02 H new ATOM 764 N ALA A 76 27.257 -8.970 1.822 1.00 3.34 N ATOM 765 CA ALA A 76 28.174 -9.996 1.329 1.00 31.32 C ATOM 766 C ALA A 76 28.896 -10.690 2.482 1.00 1.43 C ATOM 767 O ALA A 76 28.993 -11.917 2.480 1.00 42.13 O ATOM 768 CB ALA A 76 29.185 -9.401 0.347 1.00 44.11 C ATOM 0 H ALA A 76 27.475 -8.025 1.506 1.00 3.34 H new ATOM 0 HA ALA A 76 27.580 -10.742 0.801 1.00 31.32 H new ATOM 0 HB1 ALA A 76 29.855 -10.185 -0.005 1.00 44.11 H new ATOM 0 HB2 ALA A 76 28.656 -8.968 -0.502 1.00 44.11 H new ATOM 0 HB3 ALA A 76 29.765 -8.625 0.847 1.00 44.11 H new ATOM 774 N ALA A 77 29.373 -9.915 3.462 1.00 72.52 N ATOM 775 CA ALA A 77 30.013 -10.458 4.653 1.00 43.11 C ATOM 776 C ALA A 77 29.049 -11.355 5.431 1.00 33.54 C ATOM 777 O ALA A 77 29.455 -12.408 5.927 1.00 24.15 O ATOM 778 CB ALA A 77 30.496 -9.309 5.540 1.00 4.22 C ATOM 0 H ALA A 77 29.324 -8.896 3.447 1.00 72.52 H new ATOM 0 HA ALA A 77 30.865 -11.065 4.347 1.00 43.11 H new ATOM 0 HB1 ALA A 77 30.975 -9.714 6.431 1.00 4.22 H new ATOM 0 HB2 ALA A 77 31.212 -8.700 4.988 1.00 4.22 H new ATOM 0 HB3 ALA A 77 29.646 -8.693 5.833 1.00 4.22 H new ATOM 784 N LEU A 78 27.784 -10.938 5.541 1.00 63.21 N ATOM 785 CA LEU A 78 26.723 -11.705 6.177 1.00 41.22 C ATOM 786 C LEU A 78 26.480 -13.019 5.441 1.00 51.41 C ATOM 787 O LEU A 78 26.465 -14.082 6.057 1.00 12.33 O ATOM 788 CB LEU A 78 25.481 -10.805 6.322 1.00 72.53 C ATOM 789 CG LEU A 78 24.195 -11.423 6.903 1.00 70.33 C ATOM 790 CD1 LEU A 78 23.197 -11.824 5.813 1.00 24.32 C ATOM 791 CD2 LEU A 78 24.406 -12.557 7.894 1.00 45.03 C ATOM 0 H LEU A 78 27.468 -10.038 5.181 1.00 63.21 H new ATOM 0 HA LEU A 78 27.011 -12.010 7.183 1.00 41.22 H new ATOM 0 HB2 LEU A 78 25.756 -9.958 6.950 1.00 72.53 H new ATOM 0 HB3 LEU A 78 25.242 -10.406 5.336 1.00 72.53 H new ATOM 0 HG LEU A 78 23.764 -10.611 7.489 1.00 70.33 H new ATOM 0 HD11 LEU A 78 22.308 -12.254 6.274 1.00 24.32 H new ATOM 0 HD12 LEU A 78 22.916 -10.944 5.235 1.00 24.32 H new ATOM 0 HD13 LEU A 78 23.656 -12.560 5.153 1.00 24.32 H new ATOM 0 HD21 LEU A 78 23.439 -12.921 8.242 1.00 45.03 H new ATOM 0 HD22 LEU A 78 24.946 -13.370 7.408 1.00 45.03 H new ATOM 0 HD23 LEU A 78 24.985 -12.195 8.744 1.00 45.03 H new ATOM 803 N ASP A 79 26.392 -12.969 4.117 1.00 64.02 N ATOM 804 CA ASP A 79 26.179 -14.126 3.239 1.00 2.41 C ATOM 805 C ASP A 79 27.410 -15.053 3.179 1.00 61.14 C ATOM 806 O ASP A 79 27.426 -16.029 2.428 1.00 2.11 O ATOM 807 CB ASP A 79 25.760 -13.641 1.831 1.00 74.41 C ATOM 808 CG ASP A 79 24.570 -14.384 1.214 1.00 41.13 C ATOM 809 OD1 ASP A 79 23.858 -15.139 1.905 1.00 72.13 O ATOM 810 OD2 ASP A 79 24.198 -14.069 0.056 1.00 25.15 O1- ATOM 0 H ASP A 79 26.469 -12.092 3.601 1.00 64.02 H new ATOM 0 HA ASP A 79 25.372 -14.726 3.660 1.00 2.41 H new ATOM 0 HB2 ASP A 79 25.516 -12.580 1.887 1.00 74.41 H new ATOM 0 HB3 ASP A 79 26.615 -13.737 1.162 1.00 74.41 H new ATOM 815 N ALA A 80 28.454 -14.745 3.960 1.00 50.40 N ATOM 816 CA ALA A 80 29.684 -15.506 4.136 1.00 12.32 C ATOM 817 C ALA A 80 29.907 -15.915 5.602 1.00 52.12 C ATOM 818 O ALA A 80 30.977 -16.429 5.937 1.00 22.43 O ATOM 819 CB ALA A 80 30.854 -14.669 3.607 1.00 52.51 C ATOM 0 H ALA A 80 28.454 -13.895 4.523 1.00 50.40 H new ATOM 0 HA ALA A 80 29.610 -16.436 3.572 1.00 12.32 H new ATOM 0 HB1 ALA A 80 31.784 -15.224 3.731 1.00 52.51 H new ATOM 0 HB2 ALA A 80 30.698 -14.453 2.550 1.00 52.51 H new ATOM 0 HB3 ALA A 80 30.913 -13.734 4.163 1.00 52.51 H new ATOM 825 N VAL A 81 28.949 -15.661 6.499 1.00 1.34 N ATOM 826 CA VAL A 81 28.989 -16.085 7.904 1.00 44.00 C ATOM 827 C VAL A 81 27.584 -16.472 8.386 1.00 24.32 C ATOM 828 O VAL A 81 27.292 -16.505 9.581 1.00 62.22 O ATOM 829 CB VAL A 81 29.663 -14.972 8.728 1.00 62.22 C ATOM 830 CG1 VAL A 81 28.731 -13.868 9.184 1.00 4.34 C ATOM 831 CG2 VAL A 81 30.474 -15.510 9.906 1.00 23.34 C ATOM 0 H VAL A 81 28.103 -15.142 6.263 1.00 1.34 H new ATOM 0 HA VAL A 81 29.588 -16.986 8.032 1.00 44.00 H new ATOM 0 HB VAL A 81 30.353 -14.515 8.019 1.00 62.22 H new ATOM 0 HG11 VAL A 81 29.293 -13.130 9.756 1.00 4.34 H new ATOM 0 HG12 VAL A 81 28.283 -13.388 8.314 1.00 4.34 H new ATOM 0 HG13 VAL A 81 27.945 -14.291 9.810 1.00 4.34 H new ATOM 0 HG21 VAL A 81 30.924 -14.678 10.448 1.00 23.34 H new ATOM 0 HG22 VAL A 81 29.818 -16.066 10.575 1.00 23.34 H new ATOM 0 HG23 VAL A 81 31.259 -16.170 9.536 1.00 23.34 H new ATOM 841 N GLU A 82 26.676 -16.688 7.438 1.00 74.30 N ATOM 842 CA GLU A 82 25.259 -16.891 7.660 1.00 21.02 C ATOM 843 C GLU A 82 25.022 -18.050 8.643 1.00 24.33 C ATOM 844 O GLU A 82 25.889 -18.898 8.852 1.00 52.24 O ATOM 845 CB GLU A 82 24.528 -17.139 6.332 1.00 65.14 C ATOM 846 CG GLU A 82 24.567 -18.611 5.891 1.00 10.21 C ATOM 847 CD GLU A 82 24.509 -18.773 4.375 1.00 31.42 C ATOM 848 OE1 GLU A 82 23.404 -18.613 3.794 1.00 74.23 O1- ATOM 849 OE2 GLU A 82 25.560 -19.120 3.793 1.00 5.51 O ATOM 0 H GLU A 82 26.927 -16.727 6.450 1.00 74.30 H new ATOM 0 HA GLU A 82 24.851 -15.983 8.104 1.00 21.02 H new ATOM 0 HB2 GLU A 82 23.490 -16.822 6.430 1.00 65.14 H new ATOM 0 HB3 GLU A 82 24.978 -16.521 5.555 1.00 65.14 H new ATOM 0 HG2 GLU A 82 25.479 -19.075 6.267 1.00 10.21 H new ATOM 0 HG3 GLU A 82 23.729 -19.143 6.342 1.00 10.21 H new ATOM 856 N GLY A 83 23.807 -18.179 9.164 1.00 5.32 N ATOM 857 CA GLY A 83 23.395 -19.384 9.871 1.00 22.04 C ATOM 858 C GLY A 83 23.860 -19.379 11.318 1.00 42.31 C ATOM 859 O GLY A 83 23.896 -20.430 11.953 1.00 2.15 O ATOM 0 H GLY A 83 23.087 -17.459 9.109 1.00 5.32 H new ATOM 0 HA2 GLY A 83 22.309 -19.470 9.839 1.00 22.04 H new ATOM 0 HA3 GLY A 83 23.799 -20.259 9.363 1.00 22.04 H new ATOM 863 N GLY A 84 24.205 -18.206 11.852 1.00 64.14 N ATOM 864 CA GLY A 84 24.501 -18.049 13.270 1.00 14.05 C ATOM 865 C GLY A 84 25.959 -18.323 13.624 1.00 41.34 C ATOM 866 O GLY A 84 26.243 -18.498 14.811 1.00 44.23 O ATOM 0 H GLY A 84 24.286 -17.344 11.313 1.00 64.14 H new ATOM 0 HA2 GLY A 84 24.246 -17.034 13.575 1.00 14.05 H new ATOM 0 HA3 GLY A 84 23.864 -18.723 13.842 1.00 14.05 H new ATOM 870 N SER A 85 26.868 -18.353 12.644 1.00 73.33 N ATOM 871 CA SER A 85 28.309 -18.411 12.877 1.00 24.21 C ATOM 872 C SER A 85 28.801 -17.163 13.637 1.00 30.52 C ATOM 873 O SER A 85 29.193 -16.179 13.017 1.00 23.21 O ATOM 874 CB SER A 85 29.007 -18.613 11.522 1.00 73.13 C ATOM 875 OG SER A 85 29.161 -19.996 11.263 1.00 71.44 O ATOM 0 H SER A 85 26.617 -18.337 11.655 1.00 73.33 H new ATOM 0 HA SER A 85 28.560 -19.254 13.521 1.00 24.21 H new ATOM 0 HB2 SER A 85 28.422 -18.148 10.728 1.00 73.13 H new ATOM 0 HB3 SER A 85 29.981 -18.124 11.528 1.00 73.13 H new ATOM 0 HG SER A 85 29.605 -20.119 10.398 1.00 71.44 H new ATOM 881 N HIS A 86 28.702 -17.158 14.973 1.00 53.14 N ATOM 882 CA HIS A 86 29.220 -16.183 15.947 1.00 63.11 C ATOM 883 C HIS A 86 28.999 -14.724 15.544 1.00 23.24 C ATOM 884 O HIS A 86 27.974 -14.146 15.924 1.00 32.42 O ATOM 885 CB HIS A 86 30.644 -16.489 16.432 1.00 51.00 C ATOM 886 CG HIS A 86 30.630 -17.190 17.767 1.00 1.22 C ATOM 887 ND1 HIS A 86 30.355 -18.518 17.965 1.00 11.15 N ATOM 888 CD2 HIS A 86 30.807 -16.616 18.999 1.00 30.23 C ATOM 889 CE1 HIS A 86 30.390 -18.751 19.284 1.00 44.04 C ATOM 890 NE2 HIS A 86 30.666 -17.624 19.967 1.00 61.20 N ATOM 0 H HIS A 86 28.207 -17.913 15.448 1.00 53.14 H new ATOM 0 HA HIS A 86 28.595 -16.317 16.830 1.00 63.11 H new ATOM 0 HB2 HIS A 86 31.155 -17.112 15.697 1.00 51.00 H new ATOM 0 HB3 HIS A 86 31.210 -15.561 16.512 1.00 51.00 H new ATOM 0 HD2 HIS A 86 31.017 -15.574 19.191 1.00 30.23 H new ATOM 0 HE1 HIS A 86 30.219 -19.715 19.739 1.00 44.04 H new ATOM 0 HE2 HIS A 86 30.754 -17.523 20.978 1.00 61.20 H new ATOM 898 N ASN A 87 29.916 -14.168 14.734 1.00 21.45 N ATOM 899 CA ASN A 87 29.862 -12.825 14.151 1.00 53.14 C ATOM 900 C ASN A 87 28.542 -12.578 13.428 1.00 13.34 C ATOM 901 O ASN A 87 28.199 -11.421 13.200 1.00 21.34 O ATOM 902 CB ASN A 87 30.980 -12.632 13.106 1.00 43.43 C ATOM 903 CG ASN A 87 32.413 -12.588 13.625 1.00 50.20 C ATOM 904 OD1 ASN A 87 32.687 -12.569 14.825 1.00 1.34 O ATOM 905 ND2 ASN A 87 33.370 -12.534 12.714 1.00 34.51 N ATOM 0 H ASN A 87 30.757 -14.673 14.456 1.00 21.45 H new ATOM 0 HA ASN A 87 29.977 -12.130 14.983 1.00 53.14 H new ATOM 0 HB2 ASN A 87 30.908 -13.441 12.379 1.00 43.43 H new ATOM 0 HB3 ASN A 87 30.785 -11.703 12.569 1.00 43.43 H new ATOM 0 HD21 ASN A 87 34.346 -12.476 13.003 1.00 34.51 H new ATOM 0 HD22 ASN A 87 33.132 -12.550 11.722 1.00 34.51 H new ATOM 912 N TYR A 88 27.799 -13.633 13.083 1.00 61.22 N ATOM 913 CA TYR A 88 26.495 -13.569 12.457 1.00 64.41 C ATOM 914 C TYR A 88 25.576 -12.534 13.101 1.00 30.11 C ATOM 915 O TYR A 88 24.948 -11.785 12.368 1.00 25.41 O ATOM 916 CB TYR A 88 25.836 -14.940 12.477 1.00 61.51 C ATOM 917 CG TYR A 88 24.507 -14.925 11.751 1.00 12.11 C ATOM 918 CD1 TYR A 88 24.495 -14.943 10.348 1.00 21.25 C ATOM 919 CD2 TYR A 88 23.298 -14.800 12.462 1.00 24.41 C ATOM 920 CE1 TYR A 88 23.259 -14.926 9.671 1.00 74.20 C ATOM 921 CE2 TYR A 88 22.068 -14.743 11.786 1.00 73.20 C ATOM 922 CZ TYR A 88 22.048 -14.814 10.378 1.00 10.03 C ATOM 923 OH TYR A 88 20.889 -14.774 9.666 1.00 21.24 O ATOM 0 H TYR A 88 28.111 -14.591 13.243 1.00 61.22 H new ATOM 0 HA TYR A 88 26.655 -13.251 11.427 1.00 64.41 H new ATOM 0 HB2 TYR A 88 26.498 -15.670 12.012 1.00 61.51 H new ATOM 0 HB3 TYR A 88 25.685 -15.258 13.509 1.00 61.51 H new ATOM 0 HD1 TYR A 88 25.422 -14.970 9.794 1.00 21.25 H new ATOM 0 HD2 TYR A 88 23.317 -14.747 13.541 1.00 24.41 H new ATOM 0 HE1 TYR A 88 23.241 -15.000 8.594 1.00 74.20 H new ATOM 0 HE2 TYR A 88 21.146 -14.646 12.340 1.00 73.20 H new ATOM 0 HH TYR A 88 20.130 -14.697 10.281 1.00 21.24 H new ATOM 933 N GLY A 89 25.486 -12.448 14.432 1.00 53.40 N ATOM 934 CA GLY A 89 24.617 -11.458 15.067 1.00 24.52 C ATOM 935 C GLY A 89 25.030 -10.030 14.701 1.00 10.24 C ATOM 936 O GLY A 89 24.179 -9.175 14.421 1.00 45.12 O ATOM 0 H GLY A 89 25.998 -13.045 15.082 1.00 53.40 H new ATOM 0 HA2 GLY A 89 23.585 -11.629 14.761 1.00 24.52 H new ATOM 0 HA3 GLY A 89 24.653 -11.582 16.149 1.00 24.52 H new ATOM 940 N GLU A 90 26.341 -9.778 14.693 1.00 31.33 N ATOM 941 CA GLU A 90 26.938 -8.494 14.366 1.00 65.53 C ATOM 942 C GLU A 90 26.605 -8.150 12.913 1.00 43.00 C ATOM 943 O GLU A 90 26.005 -7.102 12.650 1.00 62.13 O ATOM 944 CB GLU A 90 28.455 -8.482 14.652 1.00 70.54 C ATOM 945 CG GLU A 90 28.755 -8.654 16.151 1.00 22.32 C ATOM 946 CD GLU A 90 30.237 -8.895 16.461 1.00 52.04 C ATOM 947 OE1 GLU A 90 31.091 -8.072 16.060 1.00 54.40 O1- ATOM 948 OE2 GLU A 90 30.519 -9.868 17.196 1.00 45.41 O ATOM 0 H GLU A 90 27.034 -10.490 14.923 1.00 31.33 H new ATOM 0 HA GLU A 90 26.517 -7.720 15.008 1.00 65.53 H new ATOM 0 HB2 GLU A 90 28.937 -9.282 14.091 1.00 70.54 H new ATOM 0 HB3 GLU A 90 28.884 -7.543 14.301 1.00 70.54 H new ATOM 0 HG2 GLU A 90 28.422 -7.763 16.683 1.00 22.32 H new ATOM 0 HG3 GLU A 90 28.172 -9.491 16.535 1.00 22.32 H new ATOM 955 N VAL A 91 26.967 -9.018 11.962 1.00 72.22 N ATOM 956 CA VAL A 91 26.714 -8.761 10.546 1.00 54.42 C ATOM 957 C VAL A 91 25.215 -8.728 10.224 1.00 22.33 C ATOM 958 O VAL A 91 24.810 -7.949 9.371 1.00 74.50 O ATOM 959 CB VAL A 91 27.422 -9.769 9.627 1.00 32.43 C ATOM 960 CG1 VAL A 91 28.949 -9.687 9.589 1.00 42.14 C ATOM 961 CG2 VAL A 91 27.081 -11.209 9.973 1.00 70.50 C ATOM 0 H VAL A 91 27.436 -9.904 12.151 1.00 72.22 H new ATOM 0 HA VAL A 91 27.133 -7.774 10.350 1.00 54.42 H new ATOM 0 HB VAL A 91 27.039 -9.478 8.649 1.00 32.43 H new ATOM 0 HG11 VAL A 91 29.337 -10.445 8.908 1.00 42.14 H new ATOM 0 HG12 VAL A 91 29.252 -8.699 9.243 1.00 42.14 H new ATOM 0 HG13 VAL A 91 29.348 -9.859 10.589 1.00 42.14 H new ATOM 0 HG21 VAL A 91 27.607 -11.881 9.294 1.00 70.50 H new ATOM 0 HG22 VAL A 91 27.385 -11.419 10.999 1.00 70.50 H new ATOM 0 HG23 VAL A 91 26.006 -11.362 9.875 1.00 70.50 H new ATOM 971 N LYS A 92 24.371 -9.531 10.886 1.00 54.22 N ATOM 972 CA LYS A 92 22.927 -9.559 10.669 1.00 65.40 C ATOM 973 C LYS A 92 22.362 -8.195 11.016 1.00 64.13 C ATOM 974 O LYS A 92 21.602 -7.641 10.219 1.00 64.43 O ATOM 975 CB LYS A 92 22.286 -10.715 11.469 1.00 63.10 C ATOM 976 CG LYS A 92 20.749 -10.671 11.557 1.00 70.22 C ATOM 977 CD LYS A 92 20.262 -9.983 12.851 1.00 2.45 C ATOM 978 CE LYS A 92 19.058 -9.073 12.599 1.00 31.41 C ATOM 979 NZ LYS A 92 17.808 -9.818 12.363 1.00 22.52 N1+ ATOM 0 H LYS A 92 24.683 -10.190 11.599 1.00 54.22 H new ATOM 0 HA LYS A 92 22.692 -9.758 9.623 1.00 65.40 H new ATOM 0 HB2 LYS A 92 22.582 -11.660 11.014 1.00 63.10 H new ATOM 0 HB3 LYS A 92 22.693 -10.707 12.480 1.00 63.10 H new ATOM 0 HG2 LYS A 92 20.352 -10.139 10.692 1.00 70.22 H new ATOM 0 HG3 LYS A 92 20.354 -11.686 11.516 1.00 70.22 H new ATOM 0 HD2 LYS A 92 19.995 -10.742 13.586 1.00 2.45 H new ATOM 0 HD3 LYS A 92 21.076 -9.397 13.278 1.00 2.45 H new ATOM 0 HE2 LYS A 92 18.924 -8.413 13.456 1.00 31.41 H new ATOM 0 HE3 LYS A 92 19.264 -8.439 11.737 1.00 31.41 H new ATOM 0 HZ1 LYS A 92 17.197 -9.276 11.719 1.00 22.52 H new ATOM 0 HZ2 LYS A 92 18.029 -10.740 11.936 1.00 22.52 H new ATOM 0 HZ3 LYS A 92 17.315 -9.964 13.267 1.00 22.52 H new ATOM 993 N ALA A 93 22.734 -7.652 12.183 1.00 71.44 N ATOM 994 CA ALA A 93 22.285 -6.322 12.558 1.00 3.41 C ATOM 995 C ALA A 93 22.748 -5.296 11.523 1.00 45.10 C ATOM 996 O ALA A 93 21.935 -4.500 11.057 1.00 14.22 O ATOM 997 CB ALA A 93 22.792 -5.958 13.950 1.00 5.35 C ATOM 0 H ALA A 93 23.335 -8.111 12.868 1.00 71.44 H new ATOM 0 HA ALA A 93 21.195 -6.315 12.584 1.00 3.41 H new ATOM 0 HB1 ALA A 93 22.446 -4.959 14.214 1.00 5.35 H new ATOM 0 HB2 ALA A 93 22.411 -6.677 14.675 1.00 5.35 H new ATOM 0 HB3 ALA A 93 23.882 -5.978 13.957 1.00 5.35 H new ATOM 1003 N ALA A 94 24.034 -5.327 11.158 1.00 34.23 N ATOM 1004 CA ALA A 94 24.612 -4.402 10.193 1.00 73.24 C ATOM 1005 C ALA A 94 23.906 -4.459 8.842 1.00 70.43 C ATOM 1006 O ALA A 94 23.571 -3.401 8.307 1.00 45.03 O ATOM 1007 CB ALA A 94 26.106 -4.682 10.022 1.00 62.10 C ATOM 0 H ALA A 94 24.703 -6.001 11.530 1.00 34.23 H new ATOM 0 HA ALA A 94 24.474 -3.395 10.587 1.00 73.24 H new ATOM 0 HB1 ALA A 94 26.526 -3.984 9.298 1.00 62.10 H new ATOM 0 HB2 ALA A 94 26.611 -4.559 10.980 1.00 62.10 H new ATOM 0 HB3 ALA A 94 26.246 -5.703 9.666 1.00 62.10 H new ATOM 1013 N TYR A 95 23.712 -5.656 8.282 1.00 33.14 N ATOM 1014 CA TYR A 95 23.080 -5.840 6.995 1.00 24.22 C ATOM 1015 C TYR A 95 21.661 -5.280 7.022 1.00 71.23 C ATOM 1016 O TYR A 95 21.335 -4.426 6.195 1.00 30.44 O ATOM 1017 CB TYR A 95 23.109 -7.329 6.628 1.00 45.12 C ATOM 1018 CG TYR A 95 22.084 -7.687 5.581 1.00 23.14 C ATOM 1019 CD1 TYR A 95 22.091 -7.030 4.336 1.00 70.41 C ATOM 1020 CD2 TYR A 95 21.050 -8.581 5.904 1.00 45.40 C ATOM 1021 CE1 TYR A 95 21.065 -7.262 3.407 1.00 5.21 C ATOM 1022 CE2 TYR A 95 20.042 -8.842 4.967 1.00 2.03 C ATOM 1023 CZ TYR A 95 20.030 -8.178 3.720 1.00 30.15 C ATOM 1024 OH TYR A 95 18.997 -8.410 2.862 1.00 13.54 O ATOM 0 H TYR A 95 23.997 -6.530 8.725 1.00 33.14 H new ATOM 0 HA TYR A 95 23.625 -5.292 6.226 1.00 24.22 H new ATOM 0 HB2 TYR A 95 24.102 -7.591 6.263 1.00 45.12 H new ATOM 0 HB3 TYR A 95 22.931 -7.924 7.524 1.00 45.12 H new ATOM 0 HD1 TYR A 95 22.890 -6.344 4.095 1.00 70.41 H new ATOM 0 HD2 TYR A 95 21.032 -9.065 6.870 1.00 45.40 H new ATOM 0 HE1 TYR A 95 21.064 -6.745 2.459 1.00 5.21 H new ATOM 0 HE2 TYR A 95 19.267 -9.557 5.200 1.00 2.03 H new ATOM 0 HH TYR A 95 18.389 -9.071 3.254 1.00 13.54 H new ATOM 1034 N GLU A 96 20.820 -5.741 7.954 1.00 74.51 N ATOM 1035 CA GLU A 96 19.424 -5.328 7.974 1.00 70.43 C ATOM 1036 C GLU A 96 19.330 -3.820 8.194 1.00 32.55 C ATOM 1037 O GLU A 96 18.619 -3.135 7.454 1.00 30.54 O ATOM 1038 CB GLU A 96 18.633 -6.088 9.047 1.00 64.53 C ATOM 1039 CG GLU A 96 18.331 -7.523 8.603 1.00 22.24 C ATOM 1040 CD GLU A 96 17.263 -8.213 9.456 1.00 64.23 C ATOM 1041 OE1 GLU A 96 17.032 -7.833 10.630 1.00 11.25 O ATOM 1042 OE2 GLU A 96 16.678 -9.196 8.944 1.00 4.25 O1- ATOM 0 H GLU A 96 21.083 -6.392 8.694 1.00 74.51 H new ATOM 0 HA GLU A 96 18.980 -5.571 7.009 1.00 70.43 H new ATOM 0 HB2 GLU A 96 19.201 -6.105 9.977 1.00 64.53 H new ATOM 0 HB3 GLU A 96 17.699 -5.564 9.253 1.00 64.53 H new ATOM 0 HG2 GLU A 96 18.004 -7.512 7.563 1.00 22.24 H new ATOM 0 HG3 GLU A 96 19.250 -8.108 8.642 1.00 22.24 H new ATOM 1049 N ALA A 97 20.062 -3.292 9.180 1.00 43.02 N ATOM 1050 CA ALA A 97 20.038 -1.872 9.476 1.00 70.51 C ATOM 1051 C ALA A 97 20.468 -1.064 8.253 1.00 42.03 C ATOM 1052 O ALA A 97 19.810 -0.075 7.956 1.00 10.41 O ATOM 1053 CB ALA A 97 20.891 -1.551 10.706 1.00 13.45 C ATOM 0 H ALA A 97 20.678 -3.836 9.784 1.00 43.02 H new ATOM 0 HA ALA A 97 19.015 -1.585 9.717 1.00 70.51 H new ATOM 0 HB1 ALA A 97 20.855 -0.480 10.905 1.00 13.45 H new ATOM 0 HB2 ALA A 97 20.504 -2.093 11.569 1.00 13.45 H new ATOM 0 HB3 ALA A 97 21.923 -1.851 10.522 1.00 13.45 H new ATOM 1059 N ALA A 98 21.519 -1.464 7.528 1.00 25.31 N ATOM 1060 CA ALA A 98 21.949 -0.783 6.310 1.00 51.03 C ATOM 1061 C ALA A 98 20.856 -0.825 5.247 1.00 3.35 C ATOM 1062 O ALA A 98 20.525 0.210 4.674 1.00 61.44 O ATOM 1063 CB ALA A 98 23.228 -1.428 5.767 1.00 13.42 C ATOM 0 H ALA A 98 22.093 -2.270 7.773 1.00 25.31 H new ATOM 0 HA ALA A 98 22.150 0.259 6.558 1.00 51.03 H new ATOM 0 HB1 ALA A 98 23.539 -0.912 4.859 1.00 13.42 H new ATOM 0 HB2 ALA A 98 24.018 -1.355 6.514 1.00 13.42 H new ATOM 0 HB3 ALA A 98 23.039 -2.477 5.541 1.00 13.42 H new ATOM 1069 N PHE A 99 20.278 -2.000 4.986 1.00 12.34 N ATOM 1070 CA PHE A 99 19.298 -2.171 3.919 1.00 53.22 C ATOM 1071 C PHE A 99 18.101 -1.258 4.172 1.00 32.54 C ATOM 1072 O PHE A 99 17.693 -0.504 3.286 1.00 64.20 O ATOM 1073 CB PHE A 99 18.916 -3.655 3.802 1.00 14.34 C ATOM 1074 CG PHE A 99 17.907 -3.976 2.709 1.00 42.02 C ATOM 1075 CD1 PHE A 99 18.136 -3.570 1.377 1.00 34.51 C ATOM 1076 CD2 PHE A 99 16.731 -4.687 3.022 1.00 2.04 C ATOM 1077 CE1 PHE A 99 17.191 -3.856 0.374 1.00 25.02 C ATOM 1078 CE2 PHE A 99 15.789 -4.977 2.018 1.00 21.42 C ATOM 1079 CZ PHE A 99 16.015 -4.557 0.696 1.00 30.01 C ATOM 0 H PHE A 99 20.477 -2.854 5.507 1.00 12.34 H new ATOM 0 HA PHE A 99 19.720 -1.878 2.958 1.00 53.22 H new ATOM 0 HB2 PHE A 99 19.821 -4.234 3.621 1.00 14.34 H new ATOM 0 HB3 PHE A 99 18.511 -3.987 4.758 1.00 14.34 H new ATOM 0 HD1 PHE A 99 19.041 -3.037 1.126 1.00 34.51 H new ATOM 0 HD2 PHE A 99 16.552 -5.011 4.037 1.00 2.04 H new ATOM 0 HE1 PHE A 99 17.369 -3.537 -0.642 1.00 25.02 H new ATOM 0 HE2 PHE A 99 14.890 -5.523 2.264 1.00 21.42 H new ATOM 0 HZ PHE A 99 15.287 -4.772 -0.072 1.00 30.01 H new ATOM 1089 N ASN A 100 17.578 -1.264 5.403 1.00 51.43 N ATOM 1090 CA ASN A 100 16.493 -0.377 5.766 1.00 3.34 C ATOM 1091 C ASN A 100 16.907 1.076 5.722 1.00 33.15 C ATOM 1092 O ASN A 100 16.064 1.936 5.452 1.00 33.44 O ATOM 1093 CB ASN A 100 16.056 -0.576 7.212 1.00 34.15 C ATOM 1094 CG ASN A 100 15.516 -1.933 7.562 1.00 65.40 C ATOM 1095 OD1 ASN A 100 14.552 -2.423 6.978 1.00 70.22 O ATOM 1096 ND2 ASN A 100 16.065 -2.467 8.628 1.00 34.35 N ATOM 0 H ASN A 100 17.895 -1.875 6.155 1.00 51.43 H new ATOM 0 HA ASN A 100 15.705 -0.610 5.050 1.00 3.34 H new ATOM 0 HB2 ASN A 100 16.909 -0.370 7.859 1.00 34.15 H new ATOM 0 HB3 ASN A 100 15.293 0.167 7.444 1.00 34.15 H new ATOM 0 HD21 ASN A 100 15.692 -3.335 9.013 1.00 34.35 H new ATOM 0 HD22 ASN A 100 16.865 -2.014 9.071 1.00 34.35 H new ATOM 1103 N ASN A 101 18.139 1.357 6.140 1.00 41.42 N ATOM 1104 CA ASN A 101 18.627 2.704 6.321 1.00 51.32 C ATOM 1105 C ASN A 101 18.631 3.384 4.959 1.00 22.43 C ATOM 1106 O ASN A 101 17.999 4.421 4.778 1.00 43.02 O ATOM 1107 CB ASN A 101 20.020 2.689 6.954 1.00 70.24 C ATOM 1108 CG ASN A 101 20.774 3.995 6.811 1.00 45.31 C ATOM 1109 OD1 ASN A 101 20.559 4.925 7.580 1.00 44.44 O ATOM 1110 ND2 ASN A 101 21.719 4.039 5.889 1.00 22.53 N ATOM 0 H ASN A 101 18.829 0.639 6.363 1.00 41.42 H new ATOM 0 HA ASN A 101 17.982 3.260 7.001 1.00 51.32 H new ATOM 0 HB2 ASN A 101 19.924 2.450 8.013 1.00 70.24 H new ATOM 0 HB3 ASN A 101 20.606 1.891 6.499 1.00 70.24 H new ATOM 0 HD21 ASN A 101 22.303 4.870 5.797 1.00 22.53 H new ATOM 0 HD22 ASN A 101 21.864 3.242 5.269 1.00 22.53 H new ATOM 1117 N ALA A 102 19.271 2.722 3.992 1.00 54.24 N ATOM 1118 CA ALA A 102 19.411 3.200 2.629 1.00 70.10 C ATOM 1119 C ALA A 102 18.034 3.296 1.979 1.00 73.12 C ATOM 1120 O ALA A 102 17.732 4.287 1.319 1.00 23.31 O ATOM 1121 CB ALA A 102 20.334 2.259 1.847 1.00 72.13 C ATOM 0 H ALA A 102 19.715 1.817 4.147 1.00 54.24 H new ATOM 0 HA ALA A 102 19.859 4.194 2.626 1.00 70.10 H new ATOM 0 HB1 ALA A 102 20.438 2.619 0.824 1.00 72.13 H new ATOM 0 HB2 ALA A 102 21.314 2.232 2.324 1.00 72.13 H new ATOM 0 HB3 ALA A 102 19.907 1.256 1.837 1.00 72.13 H new ATOM 1127 N PHE A 103 17.177 2.290 2.185 1.00 61.43 N ATOM 1128 CA PHE A 103 15.836 2.290 1.620 1.00 23.52 C ATOM 1129 C PHE A 103 14.994 3.459 2.139 1.00 50.22 C ATOM 1130 O PHE A 103 14.307 4.108 1.351 1.00 23.33 O ATOM 1131 CB PHE A 103 15.178 0.938 1.896 1.00 54.11 C ATOM 1132 CG PHE A 103 13.853 0.732 1.200 1.00 14.33 C ATOM 1133 CD1 PHE A 103 13.811 0.194 -0.100 1.00 62.53 C ATOM 1134 CD2 PHE A 103 12.656 1.013 1.873 1.00 63.53 C ATOM 1135 CE1 PHE A 103 12.572 -0.092 -0.705 1.00 65.20 C ATOM 1136 CE2 PHE A 103 11.425 0.700 1.282 1.00 34.34 C ATOM 1137 CZ PHE A 103 11.377 0.158 -0.011 1.00 5.24 C ATOM 0 H PHE A 103 17.396 1.464 2.743 1.00 61.43 H new ATOM 0 HA PHE A 103 15.906 2.434 0.542 1.00 23.52 H new ATOM 0 HB2 PHE A 103 15.862 0.146 1.590 1.00 54.11 H new ATOM 0 HB3 PHE A 103 15.030 0.833 2.971 1.00 54.11 H new ATOM 0 HD1 PHE A 103 14.730 0.000 -0.634 1.00 62.53 H new ATOM 0 HD2 PHE A 103 12.683 1.472 2.850 1.00 63.53 H new ATOM 0 HE1 PHE A 103 12.541 -0.504 -1.703 1.00 65.20 H new ATOM 0 HE2 PHE A 103 10.508 0.877 1.825 1.00 34.34 H new ATOM 0 HZ PHE A 103 10.426 -0.066 -0.471 1.00 5.24 H new ATOM 1147 N ASN A 104 15.036 3.770 3.441 1.00 34.33 N ATOM 1148 CA ASN A 104 14.262 4.903 3.947 1.00 73.42 C ATOM 1149 C ASN A 104 14.883 6.215 3.486 1.00 45.11 C ATOM 1150 O ASN A 104 14.145 7.160 3.213 1.00 54.12 O ATOM 1151 CB ASN A 104 14.143 4.921 5.477 1.00 31.35 C ATOM 1152 CG ASN A 104 12.865 5.632 5.901 1.00 44.32 C ATOM 1153 OD1 ASN A 104 11.945 4.987 6.398 1.00 54.40 O ATOM 1154 ND2 ASN A 104 12.726 6.927 5.674 1.00 45.33 N ATOM 0 H ASN A 104 15.581 3.268 4.142 1.00 34.33 H new ATOM 0 HA ASN A 104 13.257 4.788 3.540 1.00 73.42 H new ATOM 0 HB2 ASN A 104 14.143 3.901 5.860 1.00 31.35 H new ATOM 0 HB3 ASN A 104 15.008 5.424 5.910 1.00 31.35 H new ATOM 0 HD21 ASN A 104 11.852 7.395 5.912 1.00 45.33 H new ATOM 0 HD22 ASN A 104 13.493 7.458 5.261 1.00 45.33 H new ATOM 1161 N ALA A 105 16.215 6.295 3.426 1.00 22.55 N ATOM 1162 CA ALA A 105 16.925 7.483 2.991 1.00 70.41 C ATOM 1163 C ALA A 105 16.552 7.806 1.545 1.00 45.30 C ATOM 1164 O ALA A 105 16.137 8.928 1.254 1.00 23.52 O ATOM 1165 CB ALA A 105 18.435 7.281 3.156 1.00 3.04 C ATOM 0 H ALA A 105 16.830 5.523 3.683 1.00 22.55 H new ATOM 0 HA ALA A 105 16.636 8.332 3.610 1.00 70.41 H new ATOM 0 HB1 ALA A 105 18.960 8.178 2.827 1.00 3.04 H new ATOM 0 HB2 ALA A 105 18.664 7.090 4.204 1.00 3.04 H new ATOM 0 HB3 ALA A 105 18.756 6.431 2.554 1.00 3.04 H new ATOM 1171 N VAL A 106 16.685 6.851 0.618 1.00 31.33 N ATOM 1172 CA VAL A 106 16.318 7.091 -0.771 1.00 11.31 C ATOM 1173 C VAL A 106 14.835 7.476 -0.838 1.00 13.44 C ATOM 1174 O VAL A 106 14.511 8.528 -1.396 1.00 4.15 O ATOM 1175 CB VAL A 106 16.749 5.926 -1.694 1.00 64.14 C ATOM 1176 CG1 VAL A 106 15.956 4.642 -1.585 1.00 14.11 C ATOM 1177 CG2 VAL A 106 16.684 6.383 -3.151 1.00 34.51 C ATOM 0 H VAL A 106 17.041 5.914 0.808 1.00 31.33 H new ATOM 0 HA VAL A 106 16.874 7.940 -1.170 1.00 11.31 H new ATOM 0 HB VAL A 106 17.756 5.684 -1.355 1.00 64.14 H new ATOM 0 HG11 VAL A 106 16.357 3.906 -2.282 1.00 14.11 H new ATOM 0 HG12 VAL A 106 16.028 4.255 -0.568 1.00 14.11 H new ATOM 0 HG13 VAL A 106 14.911 4.838 -1.826 1.00 14.11 H new ATOM 0 HG21 VAL A 106 16.987 5.564 -3.803 1.00 34.51 H new ATOM 0 HG22 VAL A 106 15.664 6.681 -3.394 1.00 34.51 H new ATOM 0 HG23 VAL A 106 17.354 7.230 -3.297 1.00 34.51 H new ATOM 1187 N ARG A 107 13.958 6.688 -0.198 1.00 52.11 N ATOM 1188 CA ARG A 107 12.516 6.911 -0.187 1.00 64.24 C ATOM 1189 C ARG A 107 12.185 8.334 0.247 1.00 64.33 C ATOM 1190 O ARG A 107 11.472 9.039 -0.474 1.00 52.43 O ATOM 1191 CB ARG A 107 11.838 5.816 0.665 1.00 54.14 C ATOM 1192 CG ARG A 107 10.324 5.961 0.834 1.00 4.31 C ATOM 1193 CD ARG A 107 9.607 4.616 0.622 1.00 3.24 C ATOM 1194 NE ARG A 107 9.245 3.900 1.860 1.00 22.13 N ATOM 1195 CZ ARG A 107 8.662 2.692 1.868 1.00 24.51 C ATOM 1196 NH1 ARG A 107 8.308 2.090 0.734 1.00 34.44 N1+ ATOM 1197 NH2 ARG A 107 8.448 2.057 3.009 1.00 24.22 N ATOM 0 H ARG A 107 14.242 5.865 0.334 1.00 52.11 H new ATOM 0 HA ARG A 107 12.112 6.824 -1.196 1.00 64.24 H new ATOM 0 HB2 ARG A 107 12.045 4.846 0.212 1.00 54.14 H new ATOM 0 HB3 ARG A 107 12.298 5.811 1.653 1.00 54.14 H new ATOM 0 HG2 ARG A 107 10.102 6.341 1.831 1.00 4.31 H new ATOM 0 HG3 ARG A 107 9.945 6.694 0.122 1.00 4.31 H new ATOM 0 HD2 ARG A 107 8.700 4.792 0.044 1.00 3.24 H new ATOM 0 HD3 ARG A 107 10.248 3.971 0.021 1.00 3.24 H new ATOM 0 HE ARG A 107 9.448 4.346 2.755 1.00 22.13 H new ATOM 0 HH11 ARG A 107 8.479 2.548 -0.161 1.00 34.44 H new ATOM 0 HH12 ARG A 107 7.866 1.171 0.761 1.00 34.44 H new ATOM 0 HH21 ARG A 107 8.727 2.486 3.891 1.00 24.22 H new ATOM 0 HH22 ARG A 107 8.004 1.139 3.006 1.00 24.22 H new ATOM 1211 N ASN A 108 12.664 8.768 1.420 1.00 10.02 N ATOM 1212 CA ASN A 108 12.255 10.075 1.910 1.00 70.54 C ATOM 1213 C ASN A 108 12.836 11.208 1.063 1.00 11.22 C ATOM 1214 O ASN A 108 12.147 12.197 0.807 1.00 74.21 O ATOM 1215 CB ASN A 108 12.577 10.345 3.380 1.00 5.02 C ATOM 1216 CG ASN A 108 11.937 11.686 3.748 1.00 5.44 C ATOM 1217 OD1 ASN A 108 12.605 12.678 4.023 1.00 70.30 O ATOM 1218 ND2 ASN A 108 10.610 11.772 3.760 1.00 41.32 N ATOM 0 H ASN A 108 13.308 8.253 2.020 1.00 10.02 H new ATOM 0 HA ASN A 108 11.169 10.051 1.822 1.00 70.54 H new ATOM 0 HB2 ASN A 108 12.187 9.547 4.012 1.00 5.02 H new ATOM 0 HB3 ASN A 108 13.655 10.378 3.537 1.00 5.02 H new ATOM 0 HD21 ASN A 108 10.158 12.656 3.996 1.00 41.32 H new ATOM 0 HD22 ASN A 108 10.044 10.954 3.533 1.00 41.32 H new ATOM 1225 N LYS A 109 14.100 11.108 0.647 1.00 34.25 N ATOM 1226 CA LYS A 109 14.739 12.203 -0.078 1.00 45.23 C ATOM 1227 C LYS A 109 14.029 12.434 -1.403 1.00 51.23 C ATOM 1228 O LYS A 109 13.686 13.576 -1.713 1.00 12.42 O ATOM 1229 CB LYS A 109 16.228 11.900 -0.256 1.00 2.03 C ATOM 1230 CG LYS A 109 17.102 13.163 -0.317 1.00 53.02 C ATOM 1231 CD LYS A 109 18.513 12.769 0.128 1.00 14.21 C ATOM 1232 CE LYS A 109 19.463 13.940 0.337 1.00 22.11 C ATOM 1233 NZ LYS A 109 20.609 13.507 1.161 1.00 61.20 N1+ ATOM 0 H LYS A 109 14.693 10.292 0.798 1.00 34.25 H new ATOM 0 HA LYS A 109 14.659 13.128 0.493 1.00 45.23 H new ATOM 0 HB2 LYS A 109 16.565 11.273 0.569 1.00 2.03 H new ATOM 0 HB3 LYS A 109 16.368 11.325 -1.171 1.00 2.03 H new ATOM 0 HG2 LYS A 109 17.119 13.569 -1.328 1.00 53.02 H new ATOM 0 HG3 LYS A 109 16.698 13.940 0.332 1.00 53.02 H new ATOM 0 HD2 LYS A 109 18.442 12.206 1.058 1.00 14.21 H new ATOM 0 HD3 LYS A 109 18.941 12.100 -0.618 1.00 14.21 H new ATOM 0 HE2 LYS A 109 19.814 14.313 -0.625 1.00 22.11 H new ATOM 0 HE3 LYS A 109 18.941 14.762 0.826 1.00 22.11 H new ATOM 0 HZ1 LYS A 109 21.257 14.308 1.303 1.00 61.20 H new ATOM 0 HZ2 LYS A 109 20.266 13.172 2.084 1.00 61.20 H new ATOM 0 HZ3 LYS A 109 21.112 12.736 0.678 1.00 61.20 H new ATOM 1247 N TYR A 110 13.769 11.356 -2.146 1.00 10.04 N ATOM 1248 CA TYR A 110 13.040 11.410 -3.402 1.00 64.52 C ATOM 1249 C TYR A 110 11.643 11.992 -3.158 1.00 10.25 C ATOM 1250 O TYR A 110 11.276 12.940 -3.853 1.00 70.44 O ATOM 1251 CB TYR A 110 12.967 10.018 -4.037 1.00 71.10 C ATOM 1252 CG TYR A 110 14.150 9.562 -4.890 1.00 63.31 C ATOM 1253 CD1 TYR A 110 15.450 9.423 -4.360 1.00 3.04 C ATOM 1254 CD2 TYR A 110 13.926 9.202 -6.231 1.00 13.35 C ATOM 1255 CE1 TYR A 110 16.487 8.871 -5.141 1.00 21.21 C ATOM 1256 CE2 TYR A 110 14.950 8.629 -7.004 1.00 2.23 C ATOM 1257 CZ TYR A 110 16.233 8.424 -6.454 1.00 31.13 C ATOM 1258 OH TYR A 110 17.212 7.853 -7.216 1.00 43.02 O ATOM 0 H TYR A 110 14.064 10.415 -1.885 1.00 10.04 H new ATOM 0 HA TYR A 110 13.565 12.060 -4.101 1.00 64.52 H new ATOM 0 HB2 TYR A 110 12.831 9.291 -3.236 1.00 71.10 H new ATOM 0 HB3 TYR A 110 12.072 9.979 -4.658 1.00 71.10 H new ATOM 0 HD1 TYR A 110 15.653 9.742 -3.348 1.00 3.04 H new ATOM 0 HD2 TYR A 110 12.954 9.368 -6.672 1.00 13.35 H new ATOM 0 HE1 TYR A 110 17.483 8.790 -4.730 1.00 21.21 H new ATOM 0 HE2 TYR A 110 14.753 8.343 -8.027 1.00 2.23 H new ATOM 0 HH TYR A 110 17.760 7.264 -6.657 1.00 43.02 H new ATOM 1268 N VAL A 111 10.858 11.490 -2.186 1.00 41.31 N ATOM 1269 CA VAL A 111 9.490 11.992 -2.021 1.00 21.35 C ATOM 1270 C VAL A 111 9.505 13.470 -1.645 1.00 45.04 C ATOM 1271 O VAL A 111 8.702 14.244 -2.167 1.00 32.31 O ATOM 1272 CB VAL A 111 8.628 11.141 -1.064 1.00 51.02 C ATOM 1273 CG1 VAL A 111 8.934 11.309 0.427 1.00 31.32 C ATOM 1274 CG2 VAL A 111 7.149 11.485 -1.271 1.00 62.24 C ATOM 0 H VAL A 111 11.138 10.763 -1.527 1.00 41.31 H new ATOM 0 HA VAL A 111 8.997 11.895 -2.988 1.00 21.35 H new ATOM 0 HB VAL A 111 8.869 10.109 -1.319 1.00 51.02 H new ATOM 0 HG11 VAL A 111 8.272 10.667 1.009 1.00 31.32 H new ATOM 0 HG12 VAL A 111 9.970 11.031 0.619 1.00 31.32 H new ATOM 0 HG13 VAL A 111 8.777 12.348 0.716 1.00 31.32 H new ATOM 0 HG21 VAL A 111 6.538 10.885 -0.596 1.00 62.24 H new ATOM 0 HG22 VAL A 111 6.989 12.543 -1.062 1.00 62.24 H new ATOM 0 HG23 VAL A 111 6.867 11.272 -2.302 1.00 62.24 H new ATOM 1284 N GLN A 112 10.422 13.899 -0.771 1.00 13.14 N ATOM 1285 CA GLN A 112 10.514 15.305 -0.410 1.00 63.30 C ATOM 1286 C GLN A 112 10.891 16.155 -1.618 1.00 25.14 C ATOM 1287 O GLN A 112 10.350 17.243 -1.755 1.00 70.32 O ATOM 1288 CB GLN A 112 11.503 15.535 0.739 1.00 72.23 C ATOM 1289 CG GLN A 112 10.875 15.256 2.110 1.00 11.02 C ATOM 1290 CD GLN A 112 11.556 16.078 3.201 1.00 74.32 C ATOM 1291 OE1 GLN A 112 11.331 17.280 3.299 1.00 51.24 O ATOM 1292 NE2 GLN A 112 12.400 15.485 4.028 1.00 24.14 N ATOM 0 H GLN A 112 11.101 13.295 -0.308 1.00 13.14 H new ATOM 0 HA GLN A 112 9.528 15.613 -0.063 1.00 63.30 H new ATOM 0 HB2 GLN A 112 12.372 14.892 0.602 1.00 72.23 H new ATOM 0 HB3 GLN A 112 11.860 16.564 0.708 1.00 72.23 H new ATOM 0 HG2 GLN A 112 9.811 15.493 2.082 1.00 11.02 H new ATOM 0 HG3 GLN A 112 10.959 14.195 2.343 1.00 11.02 H new ATOM 0 HE21 GLN A 112 12.582 14.485 3.941 1.00 24.14 H new ATOM 0 HE22 GLN A 112 12.869 16.027 4.754 1.00 24.14 H new ATOM 1301 N ARG A 113 11.777 15.695 -2.505 1.00 44.33 N ATOM 1302 CA ARG A 113 12.074 16.410 -3.748 1.00 3.02 C ATOM 1303 C ARG A 113 10.831 16.491 -4.634 1.00 45.25 C ATOM 1304 O ARG A 113 10.491 17.556 -5.131 1.00 43.23 O ATOM 1305 CB ARG A 113 13.229 15.722 -4.500 1.00 70.41 C ATOM 1306 CG ARG A 113 14.595 16.362 -4.234 1.00 73.34 C ATOM 1307 CD ARG A 113 15.132 16.148 -2.814 1.00 44.22 C ATOM 1308 NE ARG A 113 16.330 16.973 -2.599 1.00 50.05 N ATOM 1309 CZ ARG A 113 16.602 17.744 -1.541 1.00 2.42 C ATOM 1310 NH1 ARG A 113 15.873 17.668 -0.427 1.00 30.51 N1+ ATOM 1311 NH2 ARG A 113 17.612 18.593 -1.600 1.00 23.30 N ATOM 0 H ARG A 113 12.302 14.829 -2.385 1.00 44.33 H new ATOM 0 HA ARG A 113 12.380 17.425 -3.496 1.00 3.02 H new ATOM 0 HB2 ARG A 113 13.266 14.672 -4.211 1.00 70.41 H new ATOM 0 HB3 ARG A 113 13.024 15.752 -5.570 1.00 70.41 H new ATOM 0 HG2 ARG A 113 15.316 15.959 -4.946 1.00 73.34 H new ATOM 0 HG3 ARG A 113 14.524 17.433 -4.424 1.00 73.34 H new ATOM 0 HD2 ARG A 113 14.366 16.408 -2.084 1.00 44.22 H new ATOM 0 HD3 ARG A 113 15.373 15.096 -2.662 1.00 44.22 H new ATOM 0 HE ARG A 113 17.032 16.955 -3.339 1.00 50.05 H new ATOM 0 HH11 ARG A 113 15.093 17.013 -0.372 1.00 30.51 H new ATOM 0 HH12 ARG A 113 16.096 18.264 0.370 1.00 30.51 H new ATOM 0 HH21 ARG A 113 18.176 18.656 -2.447 1.00 23.30 H new ATOM 0 HH22 ARG A 113 17.828 19.186 -0.798 1.00 23.30 H new ATOM 1325 N PHE A 114 10.145 15.375 -4.844 1.00 54.31 N ATOM 1326 CA PHE A 114 8.935 15.284 -5.648 1.00 34.42 C ATOM 1327 C PHE A 114 7.855 16.220 -5.107 1.00 4.24 C ATOM 1328 O PHE A 114 7.286 16.990 -5.876 1.00 54.33 O ATOM 1329 CB PHE A 114 8.536 13.794 -5.653 1.00 61.24 C ATOM 1330 CG PHE A 114 7.179 13.388 -6.194 1.00 72.53 C ATOM 1331 CD1 PHE A 114 6.814 13.696 -7.516 1.00 30.54 C ATOM 1332 CD2 PHE A 114 6.337 12.566 -5.416 1.00 71.31 C ATOM 1333 CE1 PHE A 114 5.610 13.199 -8.051 1.00 12.11 C ATOM 1334 CE2 PHE A 114 5.156 12.037 -5.964 1.00 14.31 C ATOM 1335 CZ PHE A 114 4.788 12.355 -7.283 1.00 52.34 C ATOM 0 H PHE A 114 10.426 14.479 -4.446 1.00 54.31 H new ATOM 0 HA PHE A 114 9.088 15.615 -6.675 1.00 34.42 H new ATOM 0 HB2 PHE A 114 9.291 13.255 -6.226 1.00 61.24 H new ATOM 0 HB3 PHE A 114 8.599 13.435 -4.626 1.00 61.24 H new ATOM 0 HD1 PHE A 114 7.458 14.315 -8.123 1.00 30.54 H new ATOM 0 HD2 PHE A 114 6.602 12.342 -4.393 1.00 71.31 H new ATOM 0 HE1 PHE A 114 5.317 13.467 -9.055 1.00 12.11 H new ATOM 0 HE2 PHE A 114 4.531 11.386 -5.371 1.00 14.31 H new ATOM 0 HZ PHE A 114 3.878 11.953 -7.704 1.00 52.34 H new ATOM 1345 N GLN A 115 7.577 16.221 -3.805 1.00 70.34 N ATOM 1346 CA GLN A 115 6.627 17.144 -3.209 1.00 70.31 C ATOM 1347 C GLN A 115 7.185 18.550 -2.988 1.00 22.50 C ATOM 1348 O GLN A 115 6.398 19.458 -2.759 1.00 62.13 O ATOM 1349 CB GLN A 115 6.033 16.495 -1.949 1.00 61.43 C ATOM 1350 CG GLN A 115 4.669 15.912 -2.337 1.00 5.22 C ATOM 1351 CD GLN A 115 4.187 14.714 -1.525 1.00 51.21 C ATOM 1352 OE1 GLN A 115 3.619 13.794 -2.106 1.00 70.34 O ATOM 1353 NE2 GLN A 115 4.373 14.668 -0.215 1.00 3.22 N ATOM 0 H GLN A 115 8.006 15.580 -3.138 1.00 70.34 H new ATOM 0 HA GLN A 115 5.818 17.321 -3.918 1.00 70.31 H new ATOM 0 HB2 GLN A 115 6.692 15.713 -1.572 1.00 61.43 H new ATOM 0 HB3 GLN A 115 5.924 17.231 -1.152 1.00 61.43 H new ATOM 0 HG2 GLN A 115 3.924 16.703 -2.254 1.00 5.22 H new ATOM 0 HG3 GLN A 115 4.708 15.620 -3.386 1.00 5.22 H new ATOM 0 HE21 GLN A 115 4.846 15.437 0.260 1.00 3.22 H new ATOM 0 HE22 GLN A 115 4.043 13.864 0.319 1.00 3.22 H new