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 104 ASN : amide:sc= -0.473 K(o=-0.0021,f=0.7) USER MOD Set 1.2: A 108 ASN : amide:sc= 0.219 K(o=-0.0021,f=-0.92) USER MOD Set 1.3: A 112 GLN : amide:sc= 0.252 K(o=-0.0021,f=-1.3) USER MOD Set 2.1: A 86 HIS : no HE2:sc= 0.586 K(o=1.1,f=-3.9!) USER MOD Set 2.2: A 87 ASN : amide:sc= 0.546 X(o=1.1,f=1.1) USER MOD Single : A 51 ASN : amide:sc= -0.0266 X(o=-0.027,f=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= -0.643 X(o=-0.64,f=-0.17) USER MOD Single : A 57 HIS : no HD1:sc= -0.682 X(o=-0.68,f=-0.24) USER MOD Single : A 75 LYS NZ :NH3+ 164:sc= -0.0155 (180deg=-0.159) USER MOD Single : A 85 SER OG : rot 180:sc= 0 USER MOD Single : A 88 TYR OH : rot 180:sc= 0 USER MOD Single : A 92 LYS NZ :NH3+ -117:sc= 1.04 (180deg=-0.352) USER MOD Single : A 95 TYR OH : rot 74:sc= 0.00109 USER MOD Single : A 100 ASN : amide:sc= 0.0103 X(o=0.01,f=-0.13) USER MOD Single : A 101 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 109 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 TYR OH : rot 180:sc= 0 USER MOD Single : A 115 GLN : amide:sc= -0.313 X(o=-0.31,f=0) USER MOD ----------------------------------------------------------------- ATOM 393 N VAL A 50 2.162 10.401 -1.724 1.00 4.12 N ATOM 394 CA VAL A 50 3.515 9.930 -1.546 1.00 22.11 C ATOM 395 C VAL A 50 3.574 8.468 -1.993 1.00 51.24 C ATOM 396 O VAL A 50 4.405 8.116 -2.835 1.00 70.04 O ATOM 397 CB VAL A 50 3.886 10.184 -0.066 1.00 42.45 C ATOM 398 CG1 VAL A 50 5.186 9.508 0.356 1.00 22.13 C ATOM 399 CG2 VAL A 50 3.946 11.698 0.205 1.00 63.01 C ATOM 0 HA VAL A 50 4.254 10.452 -2.154 1.00 22.11 H new ATOM 0 HB VAL A 50 3.102 9.731 0.541 1.00 42.45 H new ATOM 0 HG11 VAL A 50 5.386 9.727 1.405 1.00 22.13 H new ATOM 0 HG12 VAL A 50 5.096 8.430 0.221 1.00 22.13 H new ATOM 0 HG13 VAL A 50 6.006 9.883 -0.256 1.00 22.13 H new ATOM 0 HG21 VAL A 50 4.208 11.871 1.249 1.00 63.01 H new ATOM 0 HG22 VAL A 50 4.699 12.153 -0.438 1.00 63.01 H new ATOM 0 HG23 VAL A 50 2.973 12.144 -0.004 1.00 63.01 H new ATOM 409 N ASN A 51 2.672 7.628 -1.470 1.00 41.35 N ATOM 410 CA ASN A 51 2.683 6.186 -1.699 1.00 3.33 C ATOM 411 C ASN A 51 2.524 5.875 -3.181 1.00 33.24 C ATOM 412 O ASN A 51 3.040 4.857 -3.628 1.00 1.20 O ATOM 413 CB ASN A 51 1.594 5.442 -0.885 1.00 22.42 C ATOM 414 CG ASN A 51 0.527 4.756 -1.734 1.00 52.35 C ATOM 415 OD1 ASN A 51 0.570 3.542 -1.915 1.00 3.34 O ATOM 416 ND2 ASN A 51 -0.441 5.484 -2.272 1.00 34.23 N ATOM 0 H ASN A 51 1.908 7.938 -0.870 1.00 41.35 H new ATOM 0 HA ASN A 51 3.652 5.825 -1.353 1.00 3.33 H new ATOM 0 HB2 ASN A 51 2.076 4.694 -0.256 1.00 22.42 H new ATOM 0 HB3 ASN A 51 1.107 6.154 -0.218 1.00 22.42 H new ATOM 0 HD21 ASN A 51 -1.159 5.037 -2.842 1.00 34.23 H new ATOM 0 HD22 ASN A 51 -0.468 6.492 -2.116 1.00 34.23 H new ATOM 423 N GLU A 52 1.811 6.723 -3.930 1.00 71.41 N ATOM 424 CA GLU A 52 1.548 6.436 -5.333 1.00 4.42 C ATOM 425 C GLU A 52 2.883 6.353 -6.061 1.00 13.44 C ATOM 426 O GLU A 52 3.113 5.383 -6.780 1.00 71.42 O ATOM 427 CB GLU A 52 0.668 7.489 -6.012 1.00 62.35 C ATOM 428 CG GLU A 52 -0.791 7.525 -5.552 1.00 33.20 C ATOM 429 CD GLU A 52 -1.645 8.295 -6.563 1.00 34.41 C ATOM 430 OE1 GLU A 52 -1.293 9.453 -6.895 1.00 5.44 O ATOM 431 OE2 GLU A 52 -2.642 7.729 -7.066 1.00 13.13 O1- ATOM 0 H GLU A 52 1.414 7.599 -3.590 1.00 71.41 H new ATOM 0 HA GLU A 52 1.001 5.494 -5.381 1.00 4.42 H new ATOM 0 HB2 GLU A 52 1.109 8.471 -5.841 1.00 62.35 H new ATOM 0 HB3 GLU A 52 0.687 7.314 -7.088 1.00 62.35 H new ATOM 0 HG2 GLU A 52 -1.171 6.509 -5.443 1.00 33.20 H new ATOM 0 HG3 GLU A 52 -0.860 7.998 -4.572 1.00 33.20 H new ATOM 438 N TYR A 53 3.756 7.343 -5.825 1.00 32.20 N ATOM 439 CA TYR A 53 5.128 7.370 -6.302 1.00 23.01 C ATOM 440 C TYR A 53 5.885 6.159 -5.755 1.00 53.45 C ATOM 441 O TYR A 53 6.477 5.413 -6.528 1.00 32.31 O ATOM 442 CB TYR A 53 5.791 8.700 -5.916 1.00 51.31 C ATOM 443 CG TYR A 53 7.015 9.037 -6.749 1.00 73.21 C ATOM 444 CD1 TYR A 53 8.167 8.232 -6.669 1.00 51.43 C ATOM 445 CD2 TYR A 53 7.015 10.163 -7.595 1.00 50.24 C ATOM 446 CE1 TYR A 53 9.292 8.531 -7.449 1.00 74.42 C ATOM 447 CE2 TYR A 53 8.147 10.469 -8.374 1.00 41.51 C ATOM 448 CZ TYR A 53 9.287 9.638 -8.322 1.00 23.30 C ATOM 449 OH TYR A 53 10.405 9.948 -9.034 1.00 25.23 O ATOM 0 H TYR A 53 3.510 8.168 -5.279 1.00 32.20 H new ATOM 0 HA TYR A 53 5.148 7.305 -7.390 1.00 23.01 H new ATOM 0 HB2 TYR A 53 5.061 9.503 -6.018 1.00 51.31 H new ATOM 0 HB3 TYR A 53 6.077 8.661 -4.865 1.00 51.31 H new ATOM 0 HD1 TYR A 53 8.184 7.381 -6.004 1.00 51.43 H new ATOM 0 HD2 TYR A 53 6.141 10.796 -7.646 1.00 50.24 H new ATOM 0 HE1 TYR A 53 10.171 7.908 -7.381 1.00 74.42 H new ATOM 0 HE2 TYR A 53 8.143 11.340 -9.012 1.00 41.51 H new ATOM 0 HH TYR A 53 10.232 10.738 -9.588 1.00 25.23 H new ATOM 459 N LEU A 54 5.852 5.949 -4.433 1.00 43.22 N ATOM 460 CA LEU A 54 6.593 4.869 -3.768 1.00 11.23 C ATOM 461 C LEU A 54 6.165 3.469 -4.216 1.00 31.30 C ATOM 462 O LEU A 54 6.826 2.485 -3.872 1.00 14.53 O ATOM 463 CB LEU A 54 6.453 4.963 -2.248 1.00 4.21 C ATOM 464 CG LEU A 54 7.017 6.275 -1.662 1.00 52.15 C ATOM 465 CD1 LEU A 54 6.862 6.266 -0.146 1.00 41.44 C ATOM 466 CD2 LEU A 54 8.495 6.500 -1.997 1.00 65.01 C ATOM 0 H LEU A 54 5.308 6.526 -3.791 1.00 43.22 H new ATOM 0 HA LEU A 54 7.633 5.009 -4.063 1.00 11.23 H new ATOM 0 HB2 LEU A 54 5.400 4.878 -1.981 1.00 4.21 H new ATOM 0 HB3 LEU A 54 6.967 4.118 -1.790 1.00 4.21 H new ATOM 0 HG LEU A 54 6.448 7.086 -2.116 1.00 52.15 H new ATOM 0 HD11 LEU A 54 7.261 7.193 0.266 1.00 41.44 H new ATOM 0 HD12 LEU A 54 5.806 6.179 0.111 1.00 41.44 H new ATOM 0 HD13 LEU A 54 7.408 5.419 0.271 1.00 41.44 H new ATOM 0 HD21 LEU A 54 8.829 7.439 -1.556 1.00 65.01 H new ATOM 0 HD22 LEU A 54 9.088 5.679 -1.595 1.00 65.01 H new ATOM 0 HD23 LEU A 54 8.620 6.543 -3.079 1.00 65.01 H new ATOM 478 N ALA A 55 5.044 3.355 -4.923 1.00 30.23 N ATOM 479 CA ALA A 55 4.564 2.145 -5.550 1.00 42.54 C ATOM 480 C ALA A 55 5.020 2.107 -7.012 1.00 5.04 C ATOM 481 O ALA A 55 5.696 1.164 -7.410 1.00 64.51 O ATOM 482 CB ALA A 55 3.046 2.112 -5.379 1.00 33.22 C ATOM 0 H ALA A 55 4.421 4.148 -5.077 1.00 30.23 H new ATOM 0 HA ALA A 55 4.976 1.248 -5.087 1.00 42.54 H new ATOM 0 HB1 ALA A 55 2.647 1.209 -5.842 1.00 33.22 H new ATOM 0 HB2 ALA A 55 2.799 2.115 -4.317 1.00 33.22 H new ATOM 0 HB3 ALA A 55 2.607 2.988 -5.856 1.00 33.22 H new ATOM 488 N GLN A 56 4.694 3.127 -7.814 1.00 70.54 N ATOM 489 CA GLN A 56 5.018 3.160 -9.245 1.00 65.43 C ATOM 490 C GLN A 56 6.508 3.393 -9.550 1.00 74.25 C ATOM 491 O GLN A 56 6.890 3.435 -10.720 1.00 10.34 O ATOM 492 CB GLN A 56 4.102 4.158 -9.971 1.00 33.20 C ATOM 493 CG GLN A 56 4.382 5.640 -9.676 1.00 64.52 C ATOM 494 CD GLN A 56 3.161 6.528 -9.933 1.00 3.40 C ATOM 495 OE1 GLN A 56 2.358 6.265 -10.825 1.00 22.53 O ATOM 496 NE2 GLN A 56 2.981 7.585 -9.154 1.00 53.21 N ATOM 0 H GLN A 56 4.196 3.956 -7.488 1.00 70.54 H new ATOM 0 HA GLN A 56 4.823 2.161 -9.636 1.00 65.43 H new ATOM 0 HB2 GLN A 56 4.193 3.995 -11.045 1.00 33.20 H new ATOM 0 HB3 GLN A 56 3.069 3.940 -9.702 1.00 33.20 H new ATOM 0 HG2 GLN A 56 4.694 5.748 -8.637 1.00 64.52 H new ATOM 0 HG3 GLN A 56 5.212 5.980 -10.295 1.00 64.52 H new ATOM 0 HE21 GLN A 56 3.653 7.795 -8.416 1.00 53.21 H new ATOM 0 HE22 GLN A 56 2.170 8.188 -9.292 1.00 53.21 H new ATOM 505 N HIS A 57 7.341 3.553 -8.521 1.00 50.02 N ATOM 506 CA HIS A 57 8.789 3.693 -8.611 1.00 25.34 C ATOM 507 C HIS A 57 9.501 2.723 -7.647 1.00 71.23 C ATOM 508 O HIS A 57 10.676 2.914 -7.300 1.00 4.14 O ATOM 509 CB HIS A 57 9.149 5.168 -8.374 1.00 24.24 C ATOM 510 CG HIS A 57 10.253 5.700 -9.252 1.00 33.31 C ATOM 511 ND1 HIS A 57 10.191 5.892 -10.615 1.00 31.33 N ATOM 512 CD2 HIS A 57 11.422 6.254 -8.816 1.00 65.44 C ATOM 513 CE1 HIS A 57 11.288 6.572 -10.986 1.00 34.10 C ATOM 514 NE2 HIS A 57 12.052 6.849 -9.914 1.00 33.11 N ATOM 0 H HIS A 57 7.005 3.590 -7.558 1.00 50.02 H new ATOM 0 HA HIS A 57 9.140 3.416 -9.605 1.00 25.34 H new ATOM 0 HB2 HIS A 57 8.257 5.774 -8.529 1.00 24.24 H new ATOM 0 HB3 HIS A 57 9.441 5.293 -7.331 1.00 24.24 H new ATOM 0 HD2 HIS A 57 11.795 6.236 -7.802 1.00 65.44 H new ATOM 0 HE1 HIS A 57 11.523 6.856 -12.001 1.00 34.10 H new ATOM 0 HE2 HIS A 57 12.919 7.386 -9.904 1.00 33.11 H new ATOM 522 N ASP A 58 8.790 1.712 -7.125 1.00 74.35 N ATOM 523 CA ASP A 58 9.355 0.765 -6.162 1.00 22.32 C ATOM 524 C ASP A 58 10.526 -0.030 -6.726 1.00 5.53 C ATOM 525 O ASP A 58 11.439 -0.364 -5.980 1.00 74.32 O ATOM 526 CB ASP A 58 8.293 -0.136 -5.518 1.00 62.13 C ATOM 527 CG ASP A 58 7.972 -1.462 -6.210 1.00 22.15 C ATOM 528 OD1 ASP A 58 8.820 -2.380 -6.156 1.00 45.31 O ATOM 529 OD2 ASP A 58 6.811 -1.642 -6.653 1.00 34.44 O1- ATOM 0 H ASP A 58 7.814 1.532 -7.359 1.00 74.35 H new ATOM 0 HA ASP A 58 9.764 1.376 -5.358 1.00 22.32 H new ATOM 0 HB2 ASP A 58 8.614 -0.358 -4.500 1.00 62.13 H new ATOM 0 HB3 ASP A 58 7.368 0.436 -5.443 1.00 62.13 H new ATOM 534 N GLY A 59 10.552 -0.250 -8.037 1.00 34.31 N ATOM 535 CA GLY A 59 11.691 -0.808 -8.756 1.00 53.10 C ATOM 536 C GLY A 59 12.957 0.012 -8.512 1.00 12.13 C ATOM 537 O GLY A 59 13.938 -0.511 -7.976 1.00 54.21 O ATOM 0 H GLY A 59 9.760 -0.039 -8.644 1.00 34.31 H new ATOM 0 HA2 GLY A 59 11.855 -1.838 -8.439 1.00 53.10 H new ATOM 0 HA3 GLY A 59 11.472 -0.835 -9.824 1.00 53.10 H new ATOM 541 N GLU A 60 12.929 1.294 -8.889 1.00 62.44 N ATOM 542 CA GLU A 60 14.050 2.215 -8.761 1.00 63.42 C ATOM 543 C GLU A 60 14.514 2.296 -7.306 1.00 44.22 C ATOM 544 O GLU A 60 15.709 2.129 -7.047 1.00 1.25 O ATOM 545 CB GLU A 60 13.658 3.586 -9.317 1.00 25.51 C ATOM 546 CG GLU A 60 14.837 4.577 -9.342 1.00 12.42 C ATOM 547 CD GLU A 60 15.741 4.496 -10.577 1.00 62.34 C ATOM 548 OE1 GLU A 60 16.033 3.383 -11.082 1.00 33.54 O ATOM 549 OE2 GLU A 60 16.230 5.555 -11.023 1.00 5.33 O1- ATOM 0 H GLU A 60 12.102 1.726 -9.302 1.00 62.44 H new ATOM 0 HA GLU A 60 14.893 1.846 -9.345 1.00 63.42 H new ATOM 0 HB2 GLU A 60 13.269 3.466 -10.328 1.00 25.51 H new ATOM 0 HB3 GLU A 60 12.852 4.002 -8.712 1.00 25.51 H new ATOM 0 HG2 GLU A 60 14.440 5.589 -9.270 1.00 12.42 H new ATOM 0 HG3 GLU A 60 15.448 4.411 -8.455 1.00 12.42 H new ATOM 556 N ILE A 61 13.589 2.562 -6.376 1.00 54.12 N ATOM 557 CA ILE A 61 13.939 2.803 -4.975 1.00 51.51 C ATOM 558 C ILE A 61 14.461 1.513 -4.315 1.00 5.25 C ATOM 559 O ILE A 61 15.469 1.560 -3.601 1.00 21.32 O ATOM 560 CB ILE A 61 12.748 3.474 -4.236 1.00 50.42 C ATOM 561 CG1 ILE A 61 12.417 4.838 -4.910 1.00 41.32 C ATOM 562 CG2 ILE A 61 13.030 3.677 -2.740 1.00 45.11 C ATOM 563 CD1 ILE A 61 11.646 5.869 -4.060 1.00 32.34 C ATOM 0 H ILE A 61 12.589 2.615 -6.572 1.00 54.12 H new ATOM 0 HA ILE A 61 14.766 3.510 -4.909 1.00 51.51 H new ATOM 0 HB ILE A 61 11.891 2.804 -4.312 1.00 50.42 H new ATOM 0 HG12 ILE A 61 13.354 5.295 -5.229 1.00 41.32 H new ATOM 0 HG13 ILE A 61 11.836 4.639 -5.811 1.00 41.32 H new ATOM 0 HG21 ILE A 61 12.168 4.149 -2.268 1.00 45.11 H new ATOM 0 HG22 ILE A 61 13.217 2.711 -2.271 1.00 45.11 H new ATOM 0 HG23 ILE A 61 13.905 4.315 -2.618 1.00 45.11 H new ATOM 0 HD11 ILE A 61 11.480 6.773 -4.646 1.00 32.34 H new ATOM 0 HD12 ILE A 61 10.686 5.449 -3.761 1.00 32.34 H new ATOM 0 HD13 ILE A 61 12.227 6.115 -3.171 1.00 32.34 H new ATOM 575 N ARG A 62 13.833 0.353 -4.558 1.00 51.30 N ATOM 576 CA ARG A 62 14.313 -0.923 -4.020 1.00 73.02 C ATOM 577 C ARG A 62 15.732 -1.185 -4.514 1.00 74.21 C ATOM 578 O ARG A 62 16.562 -1.645 -3.726 1.00 74.22 O ATOM 579 CB ARG A 62 13.372 -2.071 -4.439 1.00 71.02 C ATOM 580 CG ARG A 62 13.688 -3.432 -3.790 1.00 63.01 C ATOM 581 CD ARG A 62 13.568 -4.607 -4.764 1.00 53.13 C ATOM 582 NE ARG A 62 14.764 -4.721 -5.614 1.00 72.40 N ATOM 583 CZ ARG A 62 14.892 -5.476 -6.709 1.00 73.52 C ATOM 584 NH1 ARG A 62 13.855 -6.141 -7.217 1.00 44.34 N1+ ATOM 585 NH2 ARG A 62 16.072 -5.576 -7.310 1.00 54.31 N ATOM 0 H ARG A 62 12.989 0.275 -5.126 1.00 51.30 H new ATOM 0 HA ARG A 62 14.321 -0.872 -2.931 1.00 73.02 H new ATOM 0 HB2 ARG A 62 12.348 -1.793 -4.188 1.00 71.02 H new ATOM 0 HB3 ARG A 62 13.416 -2.182 -5.522 1.00 71.02 H new ATOM 0 HG2 ARG A 62 14.699 -3.407 -3.383 1.00 63.01 H new ATOM 0 HG3 ARG A 62 13.011 -3.593 -2.951 1.00 63.01 H new ATOM 0 HD2 ARG A 62 13.427 -5.532 -4.205 1.00 53.13 H new ATOM 0 HD3 ARG A 62 12.686 -4.475 -5.390 1.00 53.13 H new ATOM 0 HE ARG A 62 15.576 -4.168 -5.340 1.00 72.40 H new ATOM 0 HH11 ARG A 62 12.941 -6.079 -6.769 1.00 44.34 H new ATOM 0 HH12 ARG A 62 13.975 -6.712 -8.054 1.00 44.34 H new ATOM 0 HH21 ARG A 62 16.879 -5.077 -6.936 1.00 54.31 H new ATOM 0 HH22 ARG A 62 16.171 -6.152 -8.146 1.00 54.31 H new ATOM 599 N ALA A 63 15.984 -0.962 -5.806 1.00 33.23 N ATOM 600 CA ALA A 63 17.275 -1.223 -6.412 1.00 24.23 C ATOM 601 C ALA A 63 18.350 -0.288 -5.855 1.00 10.41 C ATOM 602 O ALA A 63 19.434 -0.771 -5.535 1.00 65.34 O ATOM 603 CB ALA A 63 17.159 -1.112 -7.931 1.00 25.53 C ATOM 0 H ALA A 63 15.290 -0.594 -6.457 1.00 33.23 H new ATOM 0 HA ALA A 63 17.585 -2.238 -6.163 1.00 24.23 H new ATOM 0 HB1 ALA A 63 18.130 -1.308 -8.385 1.00 25.53 H new ATOM 0 HB2 ALA A 63 16.434 -1.840 -8.295 1.00 25.53 H new ATOM 0 HB3 ALA A 63 16.830 -0.108 -8.198 1.00 25.53 H new ATOM 609 N GLU A 64 18.062 1.009 -5.703 1.00 23.32 N ATOM 610 CA GLU A 64 18.984 1.959 -5.075 1.00 34.44 C ATOM 611 C GLU A 64 19.381 1.421 -3.689 1.00 45.50 C ATOM 612 O GLU A 64 20.562 1.265 -3.394 1.00 11.24 O ATOM 613 CB GLU A 64 18.313 3.342 -4.997 1.00 45.51 C ATOM 614 CG GLU A 64 19.188 4.439 -4.365 1.00 1.52 C ATOM 615 CD GLU A 64 20.259 5.007 -5.293 1.00 61.41 C ATOM 616 OE1 GLU A 64 19.969 5.986 -6.022 1.00 44.55 O1- ATOM 617 OE2 GLU A 64 21.432 4.598 -5.182 1.00 62.31 O ATOM 0 H GLU A 64 17.185 1.428 -6.011 1.00 23.32 H new ATOM 0 HA GLU A 64 19.894 2.071 -5.664 1.00 34.44 H new ATOM 0 HB2 GLU A 64 18.032 3.653 -6.003 1.00 45.51 H new ATOM 0 HB3 GLU A 64 17.391 3.253 -4.422 1.00 45.51 H new ATOM 0 HG2 GLU A 64 18.544 5.253 -4.033 1.00 1.52 H new ATOM 0 HG3 GLU A 64 19.673 4.033 -3.477 1.00 1.52 H new ATOM 624 N ALA A 65 18.398 1.061 -2.858 1.00 73.33 N ATOM 625 CA ALA A 65 18.654 0.511 -1.537 1.00 32.02 C ATOM 626 C ALA A 65 19.376 -0.842 -1.561 1.00 22.05 C ATOM 627 O ALA A 65 20.037 -1.188 -0.585 1.00 25.21 O ATOM 628 CB ALA A 65 17.321 0.378 -0.808 1.00 50.54 C ATOM 0 H ALA A 65 17.408 1.145 -3.088 1.00 73.33 H new ATOM 0 HA ALA A 65 19.326 1.196 -1.020 1.00 32.02 H new ATOM 0 HB1 ALA A 65 17.490 -0.034 0.187 1.00 50.54 H new ATOM 0 HB2 ALA A 65 16.855 1.359 -0.720 1.00 50.54 H new ATOM 0 HB3 ALA A 65 16.664 -0.287 -1.369 1.00 50.54 H new ATOM 634 N ALA A 66 19.226 -1.641 -2.620 1.00 61.03 N ATOM 635 CA ALA A 66 19.956 -2.898 -2.790 1.00 50.54 C ATOM 636 C ALA A 66 21.351 -2.702 -3.392 1.00 13.24 C ATOM 637 O ALA A 66 22.158 -3.635 -3.345 1.00 51.33 O ATOM 638 CB ALA A 66 19.118 -3.856 -3.639 1.00 62.12 C ATOM 0 H ALA A 66 18.590 -1.432 -3.389 1.00 61.03 H new ATOM 0 HA ALA A 66 20.118 -3.327 -1.801 1.00 50.54 H new ATOM 0 HB1 ALA A 66 19.658 -4.794 -3.769 1.00 62.12 H new ATOM 0 HB2 ALA A 66 18.169 -4.049 -3.139 1.00 62.12 H new ATOM 0 HB3 ALA A 66 18.930 -3.408 -4.615 1.00 62.12 H new ATOM 644 N ALA A 67 21.642 -1.522 -3.945 1.00 14.22 N ATOM 645 CA ALA A 67 22.944 -1.161 -4.482 1.00 51.23 C ATOM 646 C ALA A 67 23.839 -0.437 -3.464 1.00 23.02 C ATOM 647 O ALA A 67 25.032 -0.269 -3.742 1.00 44.23 O ATOM 648 CB ALA A 67 22.726 -0.269 -5.711 1.00 70.43 C ATOM 0 H ALA A 67 20.954 -0.774 -4.031 1.00 14.22 H new ATOM 0 HA ALA A 67 23.465 -2.081 -4.746 1.00 51.23 H new ATOM 0 HB1 ALA A 67 23.691 0.014 -6.131 1.00 70.43 H new ATOM 0 HB2 ALA A 67 22.151 -0.815 -6.459 1.00 70.43 H new ATOM 0 HB3 ALA A 67 22.181 0.628 -5.417 1.00 70.43 H new ATOM 654 N ASP A 68 23.293 0.007 -2.325 1.00 50.51 N ATOM 655 CA ASP A 68 23.933 0.921 -1.378 1.00 32.01 C ATOM 656 C ASP A 68 25.147 0.211 -0.754 1.00 52.53 C ATOM 657 O ASP A 68 25.035 -0.981 -0.443 1.00 73.40 O ATOM 658 CB ASP A 68 22.891 1.284 -0.289 1.00 53.53 C ATOM 659 CG ASP A 68 22.756 2.780 -0.036 1.00 42.51 C ATOM 660 OD1 ASP A 68 21.920 3.447 -0.676 1.00 2.51 O1- ATOM 661 OD2 ASP A 68 23.463 3.327 0.843 1.00 23.44 O ATOM 0 H ASP A 68 22.358 -0.273 -2.029 1.00 50.51 H new ATOM 0 HA ASP A 68 24.275 1.831 -1.870 1.00 32.01 H new ATOM 0 HB2 ASP A 68 21.920 0.886 -0.583 1.00 53.53 H new ATOM 0 HB3 ASP A 68 23.168 0.792 0.643 1.00 53.53 H new ATOM 666 N PRO A 69 26.270 0.899 -0.460 1.00 42.41 N ATOM 667 CA PRO A 69 27.538 0.234 -0.156 1.00 64.32 C ATOM 668 C PRO A 69 27.445 -0.652 1.079 1.00 71.22 C ATOM 669 O PRO A 69 28.022 -1.734 1.124 1.00 52.14 O ATOM 670 CB PRO A 69 28.586 1.330 0.037 1.00 23.44 C ATOM 671 CG PRO A 69 27.758 2.583 0.287 1.00 52.34 C ATOM 672 CD PRO A 69 26.481 2.335 -0.517 1.00 4.24 C ATOM 0 HA PRO A 69 27.810 -0.429 -0.977 1.00 64.32 H new ATOM 0 HB2 PRO A 69 29.244 1.111 0.878 1.00 23.44 H new ATOM 0 HB3 PRO A 69 29.219 1.438 -0.844 1.00 23.44 H new ATOM 0 HG2 PRO A 69 27.545 2.718 1.347 1.00 52.34 H new ATOM 0 HG3 PRO A 69 28.277 3.480 -0.050 1.00 52.34 H new ATOM 0 HD2 PRO A 69 25.636 2.875 -0.090 1.00 4.24 H new ATOM 0 HD3 PRO A 69 26.591 2.677 -1.546 1.00 4.24 H new ATOM 680 N ALA A 70 26.695 -0.208 2.085 1.00 74.34 N ATOM 681 CA ALA A 70 26.597 -0.954 3.324 1.00 73.22 C ATOM 682 C ALA A 70 25.790 -2.232 3.121 1.00 13.51 C ATOM 683 O ALA A 70 26.063 -3.217 3.799 1.00 43.52 O ATOM 684 CB ALA A 70 25.974 -0.080 4.405 1.00 62.13 C ATOM 0 H ALA A 70 26.154 0.656 2.062 1.00 74.34 H new ATOM 0 HA ALA A 70 27.598 -1.242 3.644 1.00 73.22 H new ATOM 0 HB1 ALA A 70 25.903 -0.646 5.334 1.00 62.13 H new ATOM 0 HB2 ALA A 70 26.596 0.801 4.564 1.00 62.13 H new ATOM 0 HB3 ALA A 70 24.977 0.231 4.092 1.00 62.13 H new ATOM 690 N VAL A 71 24.823 -2.228 2.202 1.00 23.33 N ATOM 691 CA VAL A 71 23.955 -3.362 1.956 1.00 32.25 C ATOM 692 C VAL A 71 24.716 -4.398 1.140 1.00 43.42 C ATOM 693 O VAL A 71 24.735 -5.575 1.504 1.00 10.51 O ATOM 694 CB VAL A 71 22.645 -2.891 1.292 1.00 44.33 C ATOM 695 CG1 VAL A 71 21.683 -4.069 1.090 1.00 52.43 C ATOM 696 CG2 VAL A 71 21.956 -1.802 2.139 1.00 22.33 C ATOM 0 H VAL A 71 24.625 -1.425 1.605 1.00 23.33 H new ATOM 0 HA VAL A 71 23.662 -3.840 2.891 1.00 32.25 H new ATOM 0 HB VAL A 71 22.902 -2.470 0.320 1.00 44.33 H new ATOM 0 HG11 VAL A 71 20.766 -3.713 0.620 1.00 52.43 H new ATOM 0 HG12 VAL A 71 22.152 -4.816 0.450 1.00 52.43 H new ATOM 0 HG13 VAL A 71 21.446 -4.515 2.056 1.00 52.43 H new ATOM 0 HG21 VAL A 71 21.035 -1.488 1.648 1.00 22.33 H new ATOM 0 HG22 VAL A 71 21.723 -2.202 3.126 1.00 22.33 H new ATOM 0 HG23 VAL A 71 22.622 -0.946 2.242 1.00 22.33 H new ATOM 706 N VAL A 72 25.377 -3.979 0.061 1.00 5.33 N ATOM 707 CA VAL A 72 26.167 -4.888 -0.760 1.00 13.55 C ATOM 708 C VAL A 72 27.311 -5.497 0.064 1.00 31.33 C ATOM 709 O VAL A 72 27.510 -6.714 0.029 1.00 52.53 O ATOM 710 CB VAL A 72 26.619 -4.186 -2.054 1.00 10.43 C ATOM 711 CG1 VAL A 72 25.401 -3.737 -2.877 1.00 72.43 C ATOM 712 CG2 VAL A 72 27.503 -2.963 -1.837 1.00 73.23 C ATOM 0 H VAL A 72 25.379 -3.012 -0.263 1.00 5.33 H new ATOM 0 HA VAL A 72 25.554 -5.731 -1.080 1.00 13.55 H new ATOM 0 HB VAL A 72 27.213 -4.935 -2.578 1.00 10.43 H new ATOM 0 HG11 VAL A 72 25.739 -3.243 -3.788 1.00 72.43 H new ATOM 0 HG12 VAL A 72 24.798 -4.607 -3.138 1.00 72.43 H new ATOM 0 HG13 VAL A 72 24.801 -3.043 -2.289 1.00 72.43 H new ATOM 0 HG21 VAL A 72 27.773 -2.533 -2.802 1.00 73.23 H new ATOM 0 HG22 VAL A 72 26.961 -2.222 -1.249 1.00 73.23 H new ATOM 0 HG23 VAL A 72 28.408 -3.258 -1.305 1.00 73.23 H new ATOM 722 N ALA A 73 28.016 -4.677 0.848 1.00 5.44 N ATOM 723 CA ALA A 73 29.094 -5.118 1.722 1.00 14.43 C ATOM 724 C ALA A 73 28.573 -6.054 2.810 1.00 53.33 C ATOM 725 O ALA A 73 29.153 -7.117 3.026 1.00 63.21 O ATOM 726 CB ALA A 73 29.808 -3.915 2.345 1.00 1.24 C ATOM 0 H ALA A 73 27.847 -3.672 0.890 1.00 5.44 H new ATOM 0 HA ALA A 73 29.811 -5.672 1.117 1.00 14.43 H new ATOM 0 HB1 ALA A 73 30.610 -4.265 2.995 1.00 1.24 H new ATOM 0 HB2 ALA A 73 30.227 -3.291 1.555 1.00 1.24 H new ATOM 0 HB3 ALA A 73 29.096 -3.332 2.929 1.00 1.24 H new ATOM 732 N ALA A 74 27.497 -5.686 3.517 1.00 43.23 N ATOM 733 CA ALA A 74 26.998 -6.510 4.608 1.00 5.12 C ATOM 734 C ALA A 74 26.468 -7.847 4.092 1.00 11.55 C ATOM 735 O ALA A 74 26.647 -8.844 4.784 1.00 45.33 O ATOM 736 CB ALA A 74 25.945 -5.773 5.440 1.00 5.52 C ATOM 0 H ALA A 74 26.965 -4.832 3.350 1.00 43.23 H new ATOM 0 HA ALA A 74 27.839 -6.720 5.269 1.00 5.12 H new ATOM 0 HB1 ALA A 74 25.597 -6.422 6.244 1.00 5.52 H new ATOM 0 HB2 ALA A 74 26.384 -4.871 5.866 1.00 5.52 H new ATOM 0 HB3 ALA A 74 25.103 -5.501 4.803 1.00 5.52 H new ATOM 742 N LYS A 75 25.862 -7.906 2.898 1.00 5.12 N ATOM 743 CA LYS A 75 25.432 -9.170 2.296 1.00 73.20 C ATOM 744 C LYS A 75 26.651 -10.023 1.948 1.00 53.32 C ATOM 745 O LYS A 75 26.656 -11.212 2.261 1.00 65.43 O ATOM 746 CB LYS A 75 24.555 -8.907 1.058 1.00 3.51 C ATOM 747 CG LYS A 75 23.511 -9.994 0.741 1.00 5.35 C ATOM 748 CD LYS A 75 24.088 -11.373 0.379 1.00 71.20 C ATOM 749 CE LYS A 75 23.081 -12.242 -0.393 1.00 62.41 C ATOM 750 NZ LYS A 75 22.806 -11.740 -1.757 1.00 22.11 N1+ ATOM 0 H LYS A 75 25.659 -7.085 2.328 1.00 5.12 H new ATOM 0 HA LYS A 75 24.827 -9.721 3.016 1.00 73.20 H new ATOM 0 HB2 LYS A 75 24.036 -7.959 1.197 1.00 3.51 H new ATOM 0 HB3 LYS A 75 25.206 -8.790 0.192 1.00 3.51 H new ATOM 0 HG2 LYS A 75 22.855 -10.108 1.604 1.00 5.35 H new ATOM 0 HG3 LYS A 75 22.891 -9.649 -0.087 1.00 5.35 H new ATOM 0 HD2 LYS A 75 24.987 -11.242 -0.223 1.00 71.20 H new ATOM 0 HD3 LYS A 75 24.387 -11.890 1.291 1.00 71.20 H new ATOM 0 HE2 LYS A 75 23.464 -13.260 -0.458 1.00 62.41 H new ATOM 0 HE3 LYS A 75 22.146 -12.288 0.166 1.00 62.41 H new ATOM 0 HZ1 LYS A 75 22.348 -12.488 -2.316 1.00 22.11 H new ATOM 0 HZ2 LYS A 75 22.176 -10.914 -1.703 1.00 22.11 H new ATOM 0 HZ3 LYS A 75 23.700 -11.465 -2.212 1.00 22.11 H new ATOM 764 N ALA A 76 27.663 -9.444 1.295 1.00 25.43 N ATOM 765 CA ALA A 76 28.884 -10.161 0.943 1.00 22.25 C ATOM 766 C ALA A 76 29.539 -10.748 2.194 1.00 12.11 C ATOM 767 O ALA A 76 29.884 -11.932 2.216 1.00 25.01 O ATOM 768 CB ALA A 76 29.843 -9.229 0.199 1.00 12.22 C ATOM 0 H ALA A 76 27.656 -8.468 0.998 1.00 25.43 H new ATOM 0 HA ALA A 76 28.632 -10.989 0.281 1.00 22.25 H new ATOM 0 HB1 ALA A 76 30.752 -9.773 -0.060 1.00 12.22 H new ATOM 0 HB2 ALA A 76 29.365 -8.867 -0.711 1.00 12.22 H new ATOM 0 HB3 ALA A 76 30.096 -8.383 0.837 1.00 12.22 H new ATOM 774 N ALA A 77 29.669 -9.928 3.240 1.00 43.50 N ATOM 775 CA ALA A 77 30.177 -10.331 4.536 1.00 3.24 C ATOM 776 C ALA A 77 29.331 -11.467 5.117 1.00 42.52 C ATOM 777 O ALA A 77 29.887 -12.486 5.514 1.00 24.43 O ATOM 778 CB ALA A 77 30.204 -9.119 5.472 1.00 33.32 C ATOM 0 H ALA A 77 29.415 -8.941 3.199 1.00 43.50 H new ATOM 0 HA ALA A 77 31.194 -10.707 4.425 1.00 3.24 H new ATOM 0 HB1 ALA A 77 30.586 -9.421 6.447 1.00 33.32 H new ATOM 0 HB2 ALA A 77 30.851 -8.349 5.052 1.00 33.32 H new ATOM 0 HB3 ALA A 77 29.195 -8.723 5.584 1.00 33.32 H new ATOM 784 N LEU A 78 28.004 -11.301 5.159 1.00 13.25 N ATOM 785 CA LEU A 78 27.066 -12.273 5.715 1.00 11.13 C ATOM 786 C LEU A 78 27.234 -13.625 5.055 1.00 30.35 C ATOM 787 O LEU A 78 27.295 -14.611 5.762 1.00 13.21 O ATOM 788 CB LEU A 78 25.600 -11.827 5.546 1.00 23.13 C ATOM 789 CG LEU A 78 24.947 -11.341 6.848 1.00 65.30 C ATOM 790 CD1 LEU A 78 23.622 -10.668 6.502 1.00 11.15 C ATOM 791 CD2 LEU A 78 24.674 -12.486 7.835 1.00 52.42 C ATOM 0 H LEU A 78 27.545 -10.465 4.797 1.00 13.25 H new ATOM 0 HA LEU A 78 27.293 -12.344 6.779 1.00 11.13 H new ATOM 0 HB2 LEU A 78 25.556 -11.026 4.808 1.00 23.13 H new ATOM 0 HB3 LEU A 78 25.020 -12.660 5.148 1.00 23.13 H new ATOM 0 HG LEU A 78 25.639 -10.649 7.329 1.00 65.30 H new ATOM 0 HD11 LEU A 78 23.143 -10.316 7.416 1.00 11.15 H new ATOM 0 HD12 LEU A 78 23.806 -9.822 5.839 1.00 11.15 H new ATOM 0 HD13 LEU A 78 22.969 -11.384 6.003 1.00 11.15 H new ATOM 0 HD21 LEU A 78 24.212 -12.086 8.738 1.00 52.42 H new ATOM 0 HD22 LEU A 78 24.003 -13.211 7.375 1.00 52.42 H new ATOM 0 HD23 LEU A 78 25.613 -12.975 8.094 1.00 52.42 H new ATOM 803 N ASP A 79 27.331 -13.705 3.734 1.00 22.34 N ATOM 804 CA ASP A 79 27.377 -14.980 3.006 1.00 65.02 C ATOM 805 C ASP A 79 28.592 -15.837 3.408 1.00 33.33 C ATOM 806 O ASP A 79 28.579 -17.065 3.292 1.00 32.13 O ATOM 807 CB ASP A 79 27.390 -14.625 1.513 1.00 73.04 C ATOM 808 CG ASP A 79 27.625 -15.800 0.571 1.00 33.13 C ATOM 809 OD1 ASP A 79 26.789 -16.725 0.530 1.00 53.23 O1- ATOM 810 OD2 ASP A 79 28.577 -15.711 -0.243 1.00 63.12 O ATOM 0 H ASP A 79 27.381 -12.886 3.128 1.00 22.34 H new ATOM 0 HA ASP A 79 26.510 -15.594 3.251 1.00 65.02 H new ATOM 0 HB2 ASP A 79 26.438 -14.160 1.258 1.00 73.04 H new ATOM 0 HB3 ASP A 79 28.166 -13.879 1.339 1.00 73.04 H new ATOM 815 N ALA A 80 29.617 -15.194 3.975 1.00 3.31 N ATOM 816 CA ALA A 80 30.839 -15.804 4.463 1.00 10.22 C ATOM 817 C ALA A 80 30.889 -15.858 5.999 1.00 4.11 C ATOM 818 O ALA A 80 31.815 -16.460 6.548 1.00 12.15 O ATOM 819 CB ALA A 80 32.004 -14.973 3.915 1.00 74.43 C ATOM 0 H ALA A 80 29.608 -14.183 4.109 1.00 3.31 H new ATOM 0 HA ALA A 80 30.894 -16.838 4.123 1.00 10.22 H new ATOM 0 HB1 ALA A 80 32.947 -15.398 4.259 1.00 74.43 H new ATOM 0 HB2 ALA A 80 31.977 -14.983 2.825 1.00 74.43 H new ATOM 0 HB3 ALA A 80 31.918 -13.946 4.271 1.00 74.43 H new ATOM 825 N VAL A 81 29.947 -15.225 6.708 1.00 3.11 N ATOM 826 CA VAL A 81 29.907 -15.113 8.154 1.00 31.03 C ATOM 827 C VAL A 81 28.416 -15.143 8.518 1.00 1.45 C ATOM 828 O VAL A 81 27.904 -14.302 9.265 1.00 31.43 O ATOM 829 CB VAL A 81 30.666 -13.850 8.648 1.00 73.43 C ATOM 830 CG1 VAL A 81 31.013 -13.868 10.147 1.00 41.50 C ATOM 831 CG2 VAL A 81 31.992 -13.584 7.908 1.00 23.45 C ATOM 0 H VAL A 81 29.159 -14.758 6.259 1.00 3.11 H new ATOM 0 HA VAL A 81 30.426 -15.929 8.657 1.00 31.03 H new ATOM 0 HB VAL A 81 29.944 -13.062 8.435 1.00 73.43 H new ATOM 0 HG11 VAL A 81 31.541 -12.951 10.409 1.00 41.50 H new ATOM 0 HG12 VAL A 81 30.096 -13.939 10.732 1.00 41.50 H new ATOM 0 HG13 VAL A 81 31.648 -14.727 10.363 1.00 41.50 H new ATOM 0 HG21 VAL A 81 32.460 -12.686 8.311 1.00 23.45 H new ATOM 0 HG22 VAL A 81 32.661 -14.434 8.043 1.00 23.45 H new ATOM 0 HG23 VAL A 81 31.794 -13.444 6.845 1.00 23.45 H new ATOM 841 N GLU A 82 27.707 -16.152 8.023 1.00 43.11 N ATOM 842 CA GLU A 82 26.324 -16.457 8.356 1.00 54.23 C ATOM 843 C GLU A 82 26.353 -17.580 9.404 1.00 70.13 C ATOM 844 O GLU A 82 27.315 -17.662 10.180 1.00 51.14 O ATOM 845 CB GLU A 82 25.474 -16.709 7.094 1.00 64.02 C ATOM 846 CG GLU A 82 26.072 -17.731 6.129 1.00 41.11 C ATOM 847 CD GLU A 82 25.005 -18.219 5.150 1.00 4.24 C ATOM 848 OE1 GLU A 82 24.192 -19.053 5.600 1.00 44.14 O ATOM 849 OE2 GLU A 82 24.911 -17.695 4.011 1.00 61.14 O1- ATOM 0 H GLU A 82 28.101 -16.808 7.348 1.00 43.11 H new ATOM 0 HA GLU A 82 25.807 -15.610 8.807 1.00 54.23 H new ATOM 0 HB2 GLU A 82 24.484 -17.049 7.398 1.00 64.02 H new ATOM 0 HB3 GLU A 82 25.338 -15.765 6.567 1.00 64.02 H new ATOM 0 HG2 GLU A 82 26.901 -17.283 5.581 1.00 41.11 H new ATOM 0 HG3 GLU A 82 26.478 -18.575 6.687 1.00 41.11 H new ATOM 856 N GLY A 83 25.296 -18.391 9.511 1.00 71.10 N ATOM 857 CA GLY A 83 25.308 -19.670 10.224 1.00 61.13 C ATOM 858 C GLY A 83 25.511 -19.589 11.737 1.00 11.34 C ATOM 859 O GLY A 83 25.608 -20.622 12.409 1.00 70.02 O ATOM 0 H GLY A 83 24.391 -18.171 9.096 1.00 71.10 H new ATOM 0 HA2 GLY A 83 24.365 -20.181 10.030 1.00 61.13 H new ATOM 0 HA3 GLY A 83 26.099 -20.291 9.803 1.00 61.13 H new ATOM 863 N GLY A 84 25.600 -18.383 12.302 1.00 10.31 N ATOM 864 CA GLY A 84 25.937 -18.216 13.699 1.00 31.11 C ATOM 865 C GLY A 84 27.433 -18.290 13.995 1.00 42.14 C ATOM 866 O GLY A 84 27.774 -18.543 15.150 1.00 63.12 O ATOM 0 H GLY A 84 25.440 -17.509 11.802 1.00 10.31 H new ATOM 0 HA2 GLY A 84 25.558 -17.253 14.040 1.00 31.11 H new ATOM 0 HA3 GLY A 84 25.425 -18.984 14.279 1.00 31.11 H new ATOM 870 N SER A 85 28.310 -18.058 13.011 1.00 73.21 N ATOM 871 CA SER A 85 29.769 -17.962 13.165 1.00 53.33 C ATOM 872 C SER A 85 30.259 -16.776 14.049 1.00 74.04 C ATOM 873 O SER A 85 31.165 -16.033 13.664 1.00 53.12 O ATOM 874 CB SER A 85 30.411 -17.947 11.754 1.00 12.11 C ATOM 875 OG SER A 85 31.259 -19.058 11.544 1.00 3.31 O ATOM 0 H SER A 85 28.011 -17.926 12.045 1.00 73.21 H new ATOM 0 HA SER A 85 30.097 -18.840 13.722 1.00 53.33 H new ATOM 0 HB2 SER A 85 29.625 -17.943 10.999 1.00 12.11 H new ATOM 0 HB3 SER A 85 30.981 -17.027 11.625 1.00 12.11 H new ATOM 0 HG SER A 85 31.642 -19.012 10.643 1.00 3.31 H new ATOM 881 N HIS A 86 29.754 -16.625 15.280 1.00 12.51 N ATOM 882 CA HIS A 86 30.067 -15.574 16.261 1.00 21.01 C ATOM 883 C HIS A 86 29.682 -14.184 15.743 1.00 73.41 C ATOM 884 O HIS A 86 28.633 -13.659 16.118 1.00 43.51 O ATOM 885 CB HIS A 86 31.527 -15.676 16.755 1.00 64.01 C ATOM 886 CG HIS A 86 31.965 -14.580 17.699 1.00 33.15 C ATOM 887 ND1 HIS A 86 32.354 -13.303 17.348 1.00 4.34 N ATOM 888 CD2 HIS A 86 32.127 -14.697 19.055 1.00 10.12 C ATOM 889 CE1 HIS A 86 32.700 -12.660 18.470 1.00 65.02 C ATOM 890 NE2 HIS A 86 32.609 -13.473 19.538 1.00 52.50 N ATOM 0 H HIS A 86 29.065 -17.282 15.645 1.00 12.51 H new ATOM 0 HA HIS A 86 29.447 -15.737 17.143 1.00 21.01 H new ATOM 0 HB2 HIS A 86 31.659 -16.637 17.253 1.00 64.01 H new ATOM 0 HB3 HIS A 86 32.188 -15.673 15.888 1.00 64.01 H new ATOM 0 HD1 HIS A 86 32.374 -12.918 16.403 1.00 4.34 H new ATOM 0 HD2 HIS A 86 31.920 -15.577 19.646 1.00 10.12 H new ATOM 0 HE1 HIS A 86 33.011 -11.627 18.512 1.00 65.02 H new ATOM 898 N ASN A 87 30.484 -13.612 14.838 1.00 2.15 N ATOM 899 CA ASN A 87 30.261 -12.294 14.242 1.00 1.41 C ATOM 900 C ASN A 87 28.966 -12.222 13.443 1.00 71.33 C ATOM 901 O ASN A 87 28.566 -11.117 13.087 1.00 74.20 O ATOM 902 CB ASN A 87 31.442 -11.855 13.361 1.00 25.14 C ATOM 903 CG ASN A 87 32.436 -11.021 14.150 1.00 25.15 C ATOM 904 OD1 ASN A 87 32.915 -11.459 15.191 1.00 25.22 O ATOM 905 ND2 ASN A 87 32.742 -9.808 13.716 1.00 43.42 N ATOM 0 H ASN A 87 31.329 -14.067 14.492 1.00 2.15 H new ATOM 0 HA ASN A 87 30.175 -11.604 15.081 1.00 1.41 H new ATOM 0 HB2 ASN A 87 31.942 -12.734 12.955 1.00 25.14 H new ATOM 0 HB3 ASN A 87 31.072 -11.279 12.513 1.00 25.14 H new ATOM 0 HD21 ASN A 87 33.385 -9.223 14.249 1.00 43.42 H new ATOM 0 HD22 ASN A 87 32.335 -9.459 12.848 1.00 43.42 H new ATOM 912 N TYR A 88 28.275 -13.349 13.251 1.00 72.02 N ATOM 913 CA TYR A 88 26.947 -13.438 12.673 1.00 73.00 C ATOM 914 C TYR A 88 26.023 -12.368 13.239 1.00 45.33 C ATOM 915 O TYR A 88 25.346 -11.698 12.470 1.00 24.12 O ATOM 916 CB TYR A 88 26.351 -14.803 13.022 1.00 2.55 C ATOM 917 CG TYR A 88 24.939 -15.006 12.534 1.00 65.22 C ATOM 918 CD1 TYR A 88 24.646 -14.856 11.163 1.00 33.32 C ATOM 919 CD2 TYR A 88 23.952 -15.429 13.439 1.00 21.11 C ATOM 920 CE1 TYR A 88 23.364 -15.203 10.691 1.00 11.34 C ATOM 921 CE2 TYR A 88 22.691 -15.815 12.969 1.00 43.31 C ATOM 922 CZ TYR A 88 22.403 -15.731 11.590 1.00 44.44 C ATOM 923 OH TYR A 88 21.196 -16.169 11.149 1.00 21.21 O ATOM 0 H TYR A 88 28.650 -14.262 13.509 1.00 72.02 H new ATOM 0 HA TYR A 88 27.035 -13.299 11.595 1.00 73.00 H new ATOM 0 HB2 TYR A 88 26.985 -15.582 12.599 1.00 2.55 H new ATOM 0 HB3 TYR A 88 26.371 -14.929 14.105 1.00 2.55 H new ATOM 0 HD1 TYR A 88 25.395 -14.480 10.482 1.00 33.32 H new ATOM 0 HD2 TYR A 88 24.166 -15.457 14.497 1.00 21.11 H new ATOM 0 HE1 TYR A 88 23.115 -15.067 9.649 1.00 11.34 H new ATOM 0 HE2 TYR A 88 21.942 -16.175 13.659 1.00 43.31 H new ATOM 0 HH TYR A 88 20.670 -16.498 11.908 1.00 21.21 H new ATOM 933 N GLY A 89 25.976 -12.197 14.561 1.00 43.20 N ATOM 934 CA GLY A 89 25.102 -11.203 15.163 1.00 10.31 C ATOM 935 C GLY A 89 25.462 -9.783 14.745 1.00 23.04 C ATOM 936 O GLY A 89 24.568 -9.008 14.431 1.00 54.20 O ATOM 0 H GLY A 89 26.531 -12.733 15.228 1.00 43.20 H new ATOM 0 HA2 GLY A 89 24.070 -11.411 14.880 1.00 10.31 H new ATOM 0 HA3 GLY A 89 25.157 -11.284 16.249 1.00 10.31 H new ATOM 940 N GLU A 90 26.756 -9.464 14.709 1.00 30.33 N ATOM 941 CA GLU A 90 27.288 -8.175 14.292 1.00 70.00 C ATOM 942 C GLU A 90 26.888 -7.903 12.839 1.00 61.04 C ATOM 943 O GLU A 90 26.216 -6.917 12.547 1.00 64.01 O ATOM 944 CB GLU A 90 28.820 -8.191 14.503 1.00 33.44 C ATOM 945 CG GLU A 90 29.326 -7.002 15.328 1.00 24.41 C ATOM 946 CD GLU A 90 29.497 -5.709 14.520 1.00 54.22 C ATOM 947 OE1 GLU A 90 28.737 -5.432 13.564 1.00 24.42 O1- ATOM 948 OE2 GLU A 90 30.452 -4.959 14.817 1.00 44.23 O ATOM 0 H GLU A 90 27.486 -10.123 14.980 1.00 30.33 H new ATOM 0 HA GLU A 90 26.876 -7.361 14.888 1.00 70.00 H new ATOM 0 HB2 GLU A 90 29.102 -9.118 15.002 1.00 33.44 H new ATOM 0 HB3 GLU A 90 29.315 -8.188 13.532 1.00 33.44 H new ATOM 0 HG2 GLU A 90 28.629 -6.818 16.146 1.00 24.41 H new ATOM 0 HG3 GLU A 90 30.283 -7.266 15.778 1.00 24.41 H new ATOM 955 N VAL A 91 27.252 -8.798 11.919 1.00 25.23 N ATOM 956 CA VAL A 91 27.037 -8.586 10.494 1.00 1.11 C ATOM 957 C VAL A 91 25.546 -8.631 10.138 1.00 53.41 C ATOM 958 O VAL A 91 25.095 -7.867 9.285 1.00 54.31 O ATOM 959 CB VAL A 91 27.915 -9.571 9.701 1.00 52.40 C ATOM 960 CG1 VAL A 91 27.465 -11.032 9.773 1.00 72.44 C ATOM 961 CG2 VAL A 91 28.073 -9.129 8.244 1.00 53.54 C ATOM 0 H VAL A 91 27.702 -9.685 12.143 1.00 25.23 H new ATOM 0 HA VAL A 91 27.351 -7.582 10.209 1.00 1.11 H new ATOM 0 HB VAL A 91 28.885 -9.538 10.197 1.00 52.40 H new ATOM 0 HG11 VAL A 91 28.143 -11.651 9.185 1.00 72.44 H new ATOM 0 HG12 VAL A 91 27.477 -11.366 10.811 1.00 72.44 H new ATOM 0 HG13 VAL A 91 26.454 -11.121 9.375 1.00 72.44 H new ATOM 0 HG21 VAL A 91 28.698 -9.846 7.712 1.00 53.54 H new ATOM 0 HG22 VAL A 91 27.093 -9.081 7.770 1.00 53.54 H new ATOM 0 HG23 VAL A 91 28.541 -8.145 8.211 1.00 53.54 H new ATOM 971 N LYS A 92 24.766 -9.479 10.814 1.00 54.53 N ATOM 972 CA LYS A 92 23.311 -9.525 10.666 1.00 23.03 C ATOM 973 C LYS A 92 22.701 -8.204 11.095 1.00 54.50 C ATOM 974 O LYS A 92 21.905 -7.644 10.340 1.00 21.43 O ATOM 975 CB LYS A 92 22.697 -10.704 11.440 1.00 62.04 C ATOM 976 CG LYS A 92 21.162 -10.768 11.332 1.00 10.51 C ATOM 977 CD LYS A 92 20.432 -10.049 12.478 1.00 24.01 C ATOM 978 CE LYS A 92 18.917 -10.144 12.305 1.00 11.13 C ATOM 979 NZ LYS A 92 18.198 -9.489 13.418 1.00 13.33 N1+ ATOM 0 H LYS A 92 25.130 -10.157 11.484 1.00 54.53 H new ATOM 0 HA LYS A 92 23.082 -9.686 9.613 1.00 23.03 H new ATOM 0 HB2 LYS A 92 23.120 -11.636 11.065 1.00 62.04 H new ATOM 0 HB3 LYS A 92 22.978 -10.626 12.490 1.00 62.04 H new ATOM 0 HG2 LYS A 92 20.855 -10.327 10.384 1.00 10.51 H new ATOM 0 HG3 LYS A 92 20.851 -11.813 11.314 1.00 10.51 H new ATOM 0 HD2 LYS A 92 20.721 -10.490 13.432 1.00 24.01 H new ATOM 0 HD3 LYS A 92 20.734 -9.002 12.506 1.00 24.01 H new ATOM 0 HE2 LYS A 92 18.629 -9.680 11.362 1.00 11.13 H new ATOM 0 HE3 LYS A 92 18.622 -11.192 12.248 1.00 11.13 H new ATOM 0 HZ1 LYS A 92 17.637 -10.197 13.933 1.00 13.33 H new ATOM 0 HZ2 LYS A 92 18.885 -9.053 14.066 1.00 13.33 H new ATOM 0 HZ3 LYS A 92 17.566 -8.756 13.039 1.00 13.33 H new ATOM 993 N ALA A 93 23.014 -7.746 12.310 1.00 64.23 N ATOM 994 CA ALA A 93 22.464 -6.516 12.852 1.00 10.51 C ATOM 995 C ALA A 93 22.812 -5.372 11.905 1.00 5.15 C ATOM 996 O ALA A 93 21.930 -4.609 11.511 1.00 54.30 O ATOM 997 CB ALA A 93 23.002 -6.291 14.268 1.00 73.30 C ATOM 0 H ALA A 93 23.658 -8.224 12.941 1.00 64.23 H new ATOM 0 HA ALA A 93 21.378 -6.573 12.931 1.00 10.51 H new ATOM 0 HB1 ALA A 93 22.588 -5.367 14.672 1.00 73.30 H new ATOM 0 HB2 ALA A 93 22.713 -7.127 14.904 1.00 73.30 H new ATOM 0 HB3 ALA A 93 24.089 -6.218 14.237 1.00 73.30 H new ATOM 1003 N ALA A 94 24.075 -5.324 11.467 1.00 61.02 N ATOM 1004 CA ALA A 94 24.553 -4.376 10.484 1.00 30.31 C ATOM 1005 C ALA A 94 23.714 -4.429 9.205 1.00 11.34 C ATOM 1006 O ALA A 94 23.287 -3.367 8.751 1.00 43.21 O ATOM 1007 CB ALA A 94 26.042 -4.587 10.195 1.00 73.23 C ATOM 0 H ALA A 94 24.799 -5.961 11.800 1.00 61.02 H new ATOM 0 HA ALA A 94 24.440 -3.375 10.901 1.00 30.31 H new ATOM 0 HB1 ALA A 94 26.375 -3.861 9.453 1.00 73.23 H new ATOM 0 HB2 ALA A 94 26.613 -4.455 11.114 1.00 73.23 H new ATOM 0 HB3 ALA A 94 26.199 -5.595 9.812 1.00 73.23 H new ATOM 1013 N TYR A 95 23.480 -5.619 8.632 1.00 23.42 N ATOM 1014 CA TYR A 95 22.706 -5.787 7.407 1.00 63.02 C ATOM 1015 C TYR A 95 21.290 -5.254 7.600 1.00 65.30 C ATOM 1016 O TYR A 95 20.887 -4.373 6.850 1.00 10.24 O ATOM 1017 CB TYR A 95 22.687 -7.246 6.907 1.00 21.04 C ATOM 1018 CG TYR A 95 21.857 -7.474 5.642 1.00 2.53 C ATOM 1019 CD1 TYR A 95 20.487 -7.775 5.745 1.00 74.41 C ATOM 1020 CD2 TYR A 95 22.429 -7.373 4.357 1.00 65.43 C ATOM 1021 CE1 TYR A 95 19.698 -7.962 4.596 1.00 23.32 C ATOM 1022 CE2 TYR A 95 21.649 -7.558 3.197 1.00 34.12 C ATOM 1023 CZ TYR A 95 20.275 -7.861 3.312 1.00 3.15 C ATOM 1024 OH TYR A 95 19.491 -8.066 2.216 1.00 63.33 O ATOM 0 H TYR A 95 23.829 -6.497 9.015 1.00 23.42 H new ATOM 0 HA TYR A 95 23.202 -5.205 6.630 1.00 63.02 H new ATOM 0 HB2 TYR A 95 23.712 -7.564 6.716 1.00 21.04 H new ATOM 0 HB3 TYR A 95 22.298 -7.884 7.701 1.00 21.04 H new ATOM 0 HD1 TYR A 95 20.034 -7.864 6.721 1.00 74.41 H new ATOM 0 HD2 TYR A 95 23.481 -7.150 4.260 1.00 65.43 H new ATOM 0 HE1 TYR A 95 18.646 -8.184 4.697 1.00 23.32 H new ATOM 0 HE2 TYR A 95 22.103 -7.468 2.221 1.00 34.12 H new ATOM 0 HH TYR A 95 18.899 -7.295 2.088 1.00 63.33 H new ATOM 1034 N GLU A 96 20.514 -5.757 8.561 1.00 4.44 N ATOM 1035 CA GLU A 96 19.110 -5.365 8.691 1.00 23.01 C ATOM 1036 C GLU A 96 18.972 -3.859 8.937 1.00 13.15 C ATOM 1037 O GLU A 96 18.142 -3.189 8.306 1.00 74.41 O ATOM 1038 CB GLU A 96 18.430 -6.145 9.822 1.00 22.04 C ATOM 1039 CG GLU A 96 17.597 -7.327 9.316 1.00 54.22 C ATOM 1040 CD GLU A 96 16.582 -7.760 10.378 1.00 72.23 C ATOM 1041 OE1 GLU A 96 16.956 -7.852 11.566 1.00 50.44 O1- ATOM 1042 OE2 GLU A 96 15.402 -7.988 10.045 1.00 42.22 O ATOM 0 H GLU A 96 20.831 -6.432 9.257 1.00 4.44 H new ATOM 0 HA GLU A 96 18.615 -5.605 7.750 1.00 23.01 H new ATOM 0 HB2 GLU A 96 19.190 -6.512 10.511 1.00 22.04 H new ATOM 0 HB3 GLU A 96 17.787 -5.470 10.387 1.00 22.04 H new ATOM 0 HG2 GLU A 96 17.077 -7.048 8.400 1.00 54.22 H new ATOM 0 HG3 GLU A 96 18.252 -8.162 9.069 1.00 54.22 H new ATOM 1049 N ALA A 97 19.810 -3.317 9.826 1.00 64.01 N ATOM 1050 CA ALA A 97 19.842 -1.897 10.107 1.00 72.04 C ATOM 1051 C ALA A 97 20.150 -1.120 8.827 1.00 13.33 C ATOM 1052 O ALA A 97 19.369 -0.243 8.465 1.00 34.03 O ATOM 1053 CB ALA A 97 20.833 -1.605 11.231 1.00 61.14 C ATOM 0 H ALA A 97 20.483 -3.860 10.367 1.00 64.01 H new ATOM 0 HA ALA A 97 18.864 -1.565 10.455 1.00 72.04 H new ATOM 0 HB1 ALA A 97 20.848 -0.534 11.433 1.00 61.14 H new ATOM 0 HB2 ALA A 97 20.530 -2.140 12.131 1.00 61.14 H new ATOM 0 HB3 ALA A 97 21.829 -1.932 10.932 1.00 61.14 H new ATOM 1059 N ALA A 98 21.237 -1.447 8.119 1.00 22.02 N ATOM 1060 CA ALA A 98 21.636 -0.748 6.901 1.00 71.30 C ATOM 1061 C ALA A 98 20.598 -0.898 5.780 1.00 45.40 C ATOM 1062 O ALA A 98 20.394 0.046 5.021 1.00 21.41 O ATOM 1063 CB ALA A 98 23.006 -1.243 6.430 1.00 4.43 C ATOM 0 H ALA A 98 21.865 -2.208 8.379 1.00 22.02 H new ATOM 0 HA ALA A 98 21.700 0.313 7.141 1.00 71.30 H new ATOM 0 HB1 ALA A 98 23.291 -0.714 5.521 1.00 4.43 H new ATOM 0 HB2 ALA A 98 23.747 -1.056 7.207 1.00 4.43 H new ATOM 0 HB3 ALA A 98 22.956 -2.313 6.226 1.00 4.43 H new ATOM 1069 N PHE A 99 19.937 -2.052 5.675 1.00 23.45 N ATOM 1070 CA PHE A 99 18.927 -2.390 4.675 1.00 25.23 C ATOM 1071 C PHE A 99 17.739 -1.445 4.829 1.00 50.20 C ATOM 1072 O PHE A 99 17.393 -0.707 3.900 1.00 31.43 O ATOM 1073 CB PHE A 99 18.534 -3.873 4.853 1.00 10.35 C ATOM 1074 CG PHE A 99 17.421 -4.415 3.976 1.00 2.43 C ATOM 1075 CD1 PHE A 99 17.720 -4.905 2.692 1.00 73.34 C ATOM 1076 CD2 PHE A 99 16.103 -4.519 4.470 1.00 42.44 C ATOM 1077 CE1 PHE A 99 16.706 -5.459 1.892 1.00 61.41 C ATOM 1078 CE2 PHE A 99 15.092 -5.082 3.667 1.00 4.35 C ATOM 1079 CZ PHE A 99 15.389 -5.526 2.368 1.00 10.23 C ATOM 0 H PHE A 99 20.104 -2.820 6.325 1.00 23.45 H new ATOM 0 HA PHE A 99 19.311 -2.267 3.662 1.00 25.23 H new ATOM 0 HB2 PHE A 99 19.423 -4.479 4.680 1.00 10.35 H new ATOM 0 HB3 PHE A 99 18.244 -4.021 5.893 1.00 10.35 H new ATOM 0 HD1 PHE A 99 18.732 -4.855 2.319 1.00 73.34 H new ATOM 0 HD2 PHE A 99 15.870 -4.167 5.464 1.00 42.44 H new ATOM 0 HE1 PHE A 99 16.942 -5.834 0.907 1.00 61.41 H new ATOM 0 HE2 PHE A 99 14.087 -5.172 4.051 1.00 4.35 H new ATOM 0 HZ PHE A 99 14.605 -5.918 1.737 1.00 10.23 H new ATOM 1089 N ASN A 100 17.118 -1.447 6.015 1.00 22.43 N ATOM 1090 CA ASN A 100 15.973 -0.589 6.272 1.00 72.43 C ATOM 1091 C ASN A 100 16.385 0.884 6.251 1.00 51.43 C ATOM 1092 O ASN A 100 15.660 1.695 5.676 1.00 4.31 O ATOM 1093 CB ASN A 100 15.239 -0.988 7.560 1.00 62.22 C ATOM 1094 CG ASN A 100 15.750 -0.315 8.822 1.00 53.42 C ATOM 1095 OD1 ASN A 100 15.346 0.789 9.172 1.00 33.31 O ATOM 1096 ND2 ASN A 100 16.609 -0.976 9.564 1.00 43.41 N ATOM 0 H ASN A 100 17.393 -2.033 6.803 1.00 22.43 H new ATOM 0 HA ASN A 100 15.253 -0.729 5.466 1.00 72.43 H new ATOM 0 HB2 ASN A 100 14.180 -0.755 7.445 1.00 62.22 H new ATOM 0 HB3 ASN A 100 15.316 -2.068 7.685 1.00 62.22 H new ATOM 0 HD21 ASN A 100 16.945 -0.572 10.438 1.00 43.41 H new ATOM 0 HD22 ASN A 100 16.940 -1.894 9.266 1.00 43.41 H new ATOM 1103 N ASN A 101 17.570 1.221 6.779 1.00 63.43 N ATOM 1104 CA ASN A 101 18.154 2.558 6.710 1.00 5.21 C ATOM 1105 C ASN A 101 18.183 3.047 5.268 1.00 11.11 C ATOM 1106 O ASN A 101 17.628 4.113 5.003 1.00 54.31 O ATOM 1107 CB ASN A 101 19.566 2.599 7.318 1.00 62.33 C ATOM 1108 CG ASN A 101 20.418 3.734 6.761 1.00 65.44 C ATOM 1109 OD1 ASN A 101 20.222 4.901 7.071 1.00 23.24 O ATOM 1110 ND2 ASN A 101 21.387 3.417 5.916 1.00 11.54 N ATOM 0 H ASN A 101 18.159 0.553 7.276 1.00 63.43 H new ATOM 0 HA ASN A 101 17.524 3.223 7.301 1.00 5.21 H new ATOM 0 HB2 ASN A 101 19.487 2.707 8.400 1.00 62.33 H new ATOM 0 HB3 ASN A 101 20.066 1.649 7.128 1.00 62.33 H new ATOM 0 HD21 ASN A 101 21.977 4.148 5.518 1.00 11.54 H new ATOM 0 HD22 ASN A 101 21.544 2.441 5.663 1.00 11.54 H new ATOM 1117 N ALA A 102 18.812 2.281 4.366 1.00 14.42 N ATOM 1118 CA ALA A 102 18.992 2.635 2.968 1.00 5.51 C ATOM 1119 C ALA A 102 17.629 2.871 2.348 1.00 2.35 C ATOM 1120 O ALA A 102 17.348 3.991 1.930 1.00 10.53 O ATOM 1121 CB ALA A 102 19.770 1.558 2.196 1.00 74.24 C ATOM 0 H ALA A 102 19.217 1.376 4.604 1.00 14.42 H new ATOM 0 HA ALA A 102 19.588 3.545 2.910 1.00 5.51 H new ATOM 0 HB1 ALA A 102 19.881 1.865 1.156 1.00 74.24 H new ATOM 0 HB2 ALA A 102 20.756 1.430 2.644 1.00 74.24 H new ATOM 0 HB3 ALA A 102 19.226 0.614 2.240 1.00 74.24 H new ATOM 1127 N PHE A 103 16.771 1.847 2.337 1.00 14.25 N ATOM 1128 CA PHE A 103 15.461 1.938 1.707 1.00 33.13 C ATOM 1129 C PHE A 103 14.692 3.153 2.209 1.00 31.14 C ATOM 1130 O PHE A 103 14.165 3.926 1.414 1.00 4.31 O ATOM 1131 CB PHE A 103 14.677 0.638 1.934 1.00 32.13 C ATOM 1132 CG PHE A 103 13.218 0.725 1.525 1.00 1.42 C ATOM 1133 CD1 PHE A 103 12.875 1.128 0.220 1.00 2.55 C ATOM 1134 CD2 PHE A 103 12.201 0.418 2.448 1.00 31.12 C ATOM 1135 CE1 PHE A 103 11.526 1.246 -0.152 1.00 64.44 C ATOM 1136 CE2 PHE A 103 10.851 0.522 2.069 1.00 74.10 C ATOM 1137 CZ PHE A 103 10.513 0.942 0.770 1.00 34.15 C ATOM 0 H PHE A 103 16.967 0.941 2.762 1.00 14.25 H new ATOM 0 HA PHE A 103 15.598 2.070 0.634 1.00 33.13 H new ATOM 0 HB2 PHE A 103 15.155 -0.166 1.374 1.00 32.13 H new ATOM 0 HB3 PHE A 103 14.734 0.369 2.989 1.00 32.13 H new ATOM 0 HD1 PHE A 103 13.652 1.347 -0.497 1.00 2.55 H new ATOM 0 HD2 PHE A 103 12.458 0.102 3.448 1.00 31.12 H new ATOM 0 HE1 PHE A 103 11.268 1.571 -1.149 1.00 64.44 H new ATOM 0 HE2 PHE A 103 10.072 0.279 2.777 1.00 74.10 H new ATOM 0 HZ PHE A 103 9.476 1.030 0.483 1.00 34.15 H new ATOM 1147 N ASN A 104 14.642 3.357 3.522 1.00 30.33 N ATOM 1148 CA ASN A 104 13.953 4.492 4.110 1.00 33.03 C ATOM 1149 C ASN A 104 14.616 5.821 3.721 1.00 14.41 C ATOM 1150 O ASN A 104 13.908 6.805 3.508 1.00 54.41 O ATOM 1151 CB ASN A 104 13.901 4.282 5.626 1.00 22.22 C ATOM 1152 CG ASN A 104 12.827 5.082 6.339 1.00 2.11 C ATOM 1153 OD1 ASN A 104 12.122 4.548 7.186 1.00 13.42 O ATOM 1154 ND2 ASN A 104 12.669 6.356 6.059 1.00 41.15 N ATOM 0 H ASN A 104 15.079 2.738 4.205 1.00 30.33 H new ATOM 0 HA ASN A 104 12.936 4.554 3.723 1.00 33.03 H new ATOM 0 HB2 ASN A 104 13.740 3.223 5.827 1.00 22.22 H new ATOM 0 HB3 ASN A 104 14.871 4.543 6.049 1.00 22.22 H new ATOM 0 HD21 ASN A 104 11.959 6.901 6.547 1.00 41.15 H new ATOM 0 HD22 ASN A 104 13.257 6.800 5.353 1.00 41.15 H new ATOM 1161 N ALA A 105 15.947 5.874 3.612 1.00 13.34 N ATOM 1162 CA ALA A 105 16.702 7.064 3.238 1.00 50.35 C ATOM 1163 C ALA A 105 16.364 7.486 1.811 1.00 50.14 C ATOM 1164 O ALA A 105 15.987 8.645 1.608 1.00 31.03 O ATOM 1165 CB ALA A 105 18.215 6.837 3.363 1.00 34.14 C ATOM 0 H ALA A 105 16.542 5.064 3.788 1.00 13.34 H new ATOM 0 HA ALA A 105 16.417 7.858 3.928 1.00 50.35 H new ATOM 0 HB1 ALA A 105 18.744 7.746 3.076 1.00 34.14 H new ATOM 0 HB2 ALA A 105 18.461 6.584 4.394 1.00 34.14 H new ATOM 0 HB3 ALA A 105 18.516 6.020 2.708 1.00 34.14 H new ATOM 1171 N VAL A 106 16.494 6.570 0.838 1.00 2.23 N ATOM 1172 CA VAL A 106 16.182 6.858 -0.559 1.00 74.24 C ATOM 1173 C VAL A 106 14.713 7.267 -0.670 1.00 11.10 C ATOM 1174 O VAL A 106 14.423 8.338 -1.200 1.00 3.21 O ATOM 1175 CB VAL A 106 16.608 5.713 -1.518 1.00 43.54 C ATOM 1176 CG1 VAL A 106 16.133 4.298 -1.175 1.00 53.12 C ATOM 1177 CG2 VAL A 106 16.203 6.067 -2.957 1.00 63.05 C ATOM 0 H VAL A 106 16.817 5.616 1.002 1.00 2.23 H new ATOM 0 HA VAL A 106 16.781 7.703 -0.897 1.00 74.24 H new ATOM 0 HB VAL A 106 17.690 5.657 -1.396 1.00 43.54 H new ATOM 0 HG11 VAL A 106 16.501 3.599 -1.926 1.00 53.12 H new ATOM 0 HG12 VAL A 106 16.516 4.013 -0.195 1.00 53.12 H new ATOM 0 HG13 VAL A 106 15.043 4.274 -1.160 1.00 53.12 H new ATOM 0 HG21 VAL A 106 16.503 5.262 -3.628 1.00 63.05 H new ATOM 0 HG22 VAL A 106 15.122 6.199 -3.009 1.00 63.05 H new ATOM 0 HG23 VAL A 106 16.696 6.992 -3.257 1.00 63.05 H new ATOM 1187 N ARG A 107 13.791 6.470 -0.119 1.00 45.45 N ATOM 1188 CA ARG A 107 12.359 6.763 -0.119 1.00 1.43 C ATOM 1189 C ARG A 107 12.096 8.172 0.403 1.00 1.20 C ATOM 1190 O ARG A 107 11.344 8.901 -0.245 1.00 62.14 O ATOM 1191 CB ARG A 107 11.628 5.632 0.624 1.00 72.22 C ATOM 1192 CG ARG A 107 10.283 5.953 1.268 1.00 44.34 C ATOM 1193 CD ARG A 107 9.549 4.667 1.689 1.00 52.33 C ATOM 1194 NE ARG A 107 10.348 3.768 2.547 1.00 1.24 N ATOM 1195 CZ ARG A 107 10.293 3.682 3.884 1.00 70.21 C ATOM 1196 NH1 ARG A 107 9.634 4.583 4.597 1.00 13.24 N1+ ATOM 1197 NH2 ARG A 107 10.907 2.679 4.506 1.00 42.13 N ATOM 0 H ARG A 107 14.025 5.592 0.345 1.00 45.45 H new ATOM 0 HA ARG A 107 11.952 6.778 -1.130 1.00 1.43 H new ATOM 0 HB2 ARG A 107 11.475 4.814 -0.080 1.00 72.22 H new ATOM 0 HB3 ARG A 107 12.292 5.261 1.404 1.00 72.22 H new ATOM 0 HG2 ARG A 107 10.436 6.590 2.139 1.00 44.34 H new ATOM 0 HG3 ARG A 107 9.666 6.515 0.567 1.00 44.34 H new ATOM 0 HD2 ARG A 107 8.636 4.940 2.218 1.00 52.33 H new ATOM 0 HD3 ARG A 107 9.248 4.124 0.793 1.00 52.33 H new ATOM 0 HE ARG A 107 11.008 3.150 2.075 1.00 1.24 H new ATOM 0 HH11 ARG A 107 9.159 5.356 4.130 1.00 13.24 H new ATOM 0 HH12 ARG A 107 9.601 4.504 5.613 1.00 13.24 H new ATOM 0 HH21 ARG A 107 11.417 1.980 3.966 1.00 42.13 H new ATOM 0 HH22 ARG A 107 10.868 2.609 5.523 1.00 42.13 H new ATOM 1211 N ASN A 108 12.718 8.584 1.518 1.00 43.13 N ATOM 1212 CA ASN A 108 12.591 9.945 2.024 1.00 53.12 C ATOM 1213 C ASN A 108 13.085 10.954 1.001 1.00 43.34 C ATOM 1214 O ASN A 108 12.360 11.875 0.641 1.00 3.23 O ATOM 1215 CB ASN A 108 13.357 10.156 3.336 1.00 70.13 C ATOM 1216 CG ASN A 108 12.513 9.847 4.550 1.00 50.51 C ATOM 1217 OD1 ASN A 108 12.901 9.044 5.385 1.00 5.50 O ATOM 1218 ND2 ASN A 108 11.382 10.506 4.712 1.00 62.32 N ATOM 0 H ASN A 108 13.317 7.983 2.085 1.00 43.13 H new ATOM 0 HA ASN A 108 11.529 10.099 2.216 1.00 53.12 H new ATOM 0 HB2 ASN A 108 14.244 9.522 3.342 1.00 70.13 H new ATOM 0 HB3 ASN A 108 13.703 11.188 3.390 1.00 70.13 H new ATOM 0 HD21 ASN A 108 10.815 10.349 5.545 1.00 62.32 H new ATOM 0 HD22 ASN A 108 11.074 11.173 4.004 1.00 62.32 H new ATOM 1225 N LYS A 109 14.332 10.818 0.545 1.00 53.31 N ATOM 1226 CA LYS A 109 14.949 11.796 -0.342 1.00 43.22 C ATOM 1227 C LYS A 109 14.091 12.012 -1.584 1.00 4.43 C ATOM 1228 O LYS A 109 13.852 13.158 -1.965 1.00 30.23 O ATOM 1229 CB LYS A 109 16.362 11.318 -0.683 1.00 43.53 C ATOM 1230 CG LYS A 109 17.205 12.431 -1.323 1.00 2.14 C ATOM 1231 CD LYS A 109 18.641 12.378 -0.793 1.00 24.43 C ATOM 1232 CE LYS A 109 18.701 12.958 0.625 1.00 53.21 C ATOM 1233 NZ LYS A 109 19.782 12.358 1.425 1.00 30.34 N1+ ATOM 0 H LYS A 109 14.936 10.031 0.781 1.00 53.31 H new ATOM 0 HA LYS A 109 15.021 12.765 0.152 1.00 43.22 H new ATOM 0 HB2 LYS A 109 16.854 10.965 0.223 1.00 43.53 H new ATOM 0 HB3 LYS A 109 16.303 10.470 -1.365 1.00 43.53 H new ATOM 0 HG2 LYS A 109 17.205 12.319 -2.407 1.00 2.14 H new ATOM 0 HG3 LYS A 109 16.764 13.403 -1.103 1.00 2.14 H new ATOM 0 HD2 LYS A 109 18.997 11.348 -0.788 1.00 24.43 H new ATOM 0 HD3 LYS A 109 19.301 12.941 -1.453 1.00 24.43 H new ATOM 0 HE2 LYS A 109 18.848 14.037 0.569 1.00 53.21 H new ATOM 0 HE3 LYS A 109 17.746 12.792 1.124 1.00 53.21 H new ATOM 0 HZ1 LYS A 109 19.785 12.780 2.376 1.00 30.34 H new ATOM 0 HZ2 LYS A 109 19.629 11.332 1.502 1.00 30.34 H new ATOM 0 HZ3 LYS A 109 20.696 12.538 0.963 1.00 30.34 H new ATOM 1247 N TYR A 110 13.590 10.923 -2.165 1.00 22.12 N ATOM 1248 CA TYR A 110 12.658 10.948 -3.273 1.00 10.42 C ATOM 1249 C TYR A 110 11.414 11.760 -2.904 1.00 65.23 C ATOM 1250 O TYR A 110 11.181 12.771 -3.563 1.00 3.31 O ATOM 1251 CB TYR A 110 12.349 9.522 -3.747 1.00 52.51 C ATOM 1252 CG TYR A 110 13.330 8.999 -4.787 1.00 73.22 C ATOM 1253 CD1 TYR A 110 14.687 8.789 -4.477 1.00 30.21 C ATOM 1254 CD2 TYR A 110 12.883 8.739 -6.095 1.00 5.51 C ATOM 1255 CE1 TYR A 110 15.576 8.303 -5.453 1.00 44.51 C ATOM 1256 CE2 TYR A 110 13.763 8.252 -7.075 1.00 52.11 C ATOM 1257 CZ TYR A 110 15.114 8.015 -6.757 1.00 23.10 C ATOM 1258 OH TYR A 110 15.972 7.533 -7.699 1.00 21.31 O ATOM 0 H TYR A 110 13.832 9.979 -1.865 1.00 22.12 H new ATOM 0 HA TYR A 110 13.110 11.456 -4.124 1.00 10.42 H new ATOM 0 HB2 TYR A 110 12.354 8.853 -2.886 1.00 52.51 H new ATOM 0 HB3 TYR A 110 11.342 9.497 -4.164 1.00 52.51 H new ATOM 0 HD1 TYR A 110 15.048 9.003 -3.482 1.00 30.21 H new ATOM 0 HD2 TYR A 110 11.848 8.916 -6.349 1.00 5.51 H new ATOM 0 HE1 TYR A 110 16.616 8.149 -5.205 1.00 44.51 H new ATOM 0 HE2 TYR A 110 13.403 8.059 -8.075 1.00 52.11 H new ATOM 0 HH TYR A 110 15.488 7.389 -8.539 1.00 21.31 H new ATOM 1268 N VAL A 111 10.634 11.400 -1.873 1.00 33.30 N ATOM 1269 CA VAL A 111 9.405 12.154 -1.572 1.00 2.44 C ATOM 1270 C VAL A 111 9.694 13.631 -1.293 1.00 22.23 C ATOM 1271 O VAL A 111 8.989 14.508 -1.790 1.00 43.12 O ATOM 1272 CB VAL A 111 8.565 11.511 -0.450 1.00 22.14 C ATOM 1273 CG1 VAL A 111 9.267 11.321 0.888 1.00 1.23 C ATOM 1274 CG2 VAL A 111 7.311 12.347 -0.168 1.00 3.41 C ATOM 0 H VAL A 111 10.823 10.615 -1.249 1.00 33.30 H new ATOM 0 HA VAL A 111 8.794 12.108 -2.473 1.00 2.44 H new ATOM 0 HB VAL A 111 8.343 10.520 -0.846 1.00 22.14 H new ATOM 0 HG11 VAL A 111 8.579 10.861 1.598 1.00 1.23 H new ATOM 0 HG12 VAL A 111 10.136 10.676 0.755 1.00 1.23 H new ATOM 0 HG13 VAL A 111 9.589 12.289 1.270 1.00 1.23 H new ATOM 0 HG21 VAL A 111 6.731 11.877 0.627 1.00 3.41 H new ATOM 0 HG22 VAL A 111 7.604 13.350 0.142 1.00 3.41 H new ATOM 0 HG23 VAL A 111 6.704 12.409 -1.071 1.00 3.41 H new ATOM 1284 N GLN A 112 10.717 13.922 -0.494 1.00 5.31 N ATOM 1285 CA GLN A 112 11.084 15.277 -0.120 1.00 2.41 C ATOM 1286 C GLN A 112 11.364 16.114 -1.381 1.00 43.54 C ATOM 1287 O GLN A 112 10.765 17.184 -1.562 1.00 14.54 O ATOM 1288 CB GLN A 112 12.317 15.217 0.808 1.00 44.43 C ATOM 1289 CG GLN A 112 12.075 15.070 2.323 1.00 34.41 C ATOM 1290 CD GLN A 112 11.033 14.035 2.754 1.00 65.02 C ATOM 1291 OE1 GLN A 112 11.341 12.898 3.096 1.00 74.25 O ATOM 1292 NE2 GLN A 112 9.766 14.423 2.826 1.00 70.43 N ATOM 0 H GLN A 112 11.321 13.209 -0.084 1.00 5.31 H new ATOM 0 HA GLN A 112 10.265 15.758 0.415 1.00 2.41 H new ATOM 0 HB2 GLN A 112 12.937 14.380 0.486 1.00 44.43 H new ATOM 0 HB3 GLN A 112 12.899 16.125 0.649 1.00 44.43 H new ATOM 0 HG2 GLN A 112 13.023 14.816 2.796 1.00 34.41 H new ATOM 0 HG3 GLN A 112 11.773 16.041 2.715 1.00 34.41 H new ATOM 0 HE21 GLN A 112 9.505 15.367 2.543 1.00 70.43 H new ATOM 0 HE22 GLN A 112 9.053 13.777 3.165 1.00 70.43 H new ATOM 1301 N ARG A 113 12.266 15.634 -2.255 1.00 24.34 N ATOM 1302 CA ARG A 113 12.554 16.261 -3.548 1.00 1.32 C ATOM 1303 C ARG A 113 11.257 16.421 -4.324 1.00 10.10 C ATOM 1304 O ARG A 113 10.899 17.545 -4.658 1.00 25.42 O ATOM 1305 CB ARG A 113 13.576 15.442 -4.364 1.00 33.41 C ATOM 1306 CG ARG A 113 14.999 15.542 -3.792 1.00 1.31 C ATOM 1307 CD ARG A 113 16.029 14.649 -4.507 1.00 13.34 C ATOM 1308 NE ARG A 113 16.943 15.425 -5.362 1.00 51.52 N ATOM 1309 CZ ARG A 113 16.731 15.842 -6.613 1.00 73.01 C ATOM 1310 NH1 ARG A 113 15.650 15.455 -7.284 1.00 25.12 N1+ ATOM 1311 NH2 ARG A 113 17.617 16.652 -7.174 1.00 70.03 N ATOM 0 H ARG A 113 12.817 14.794 -2.079 1.00 24.34 H new ATOM 0 HA ARG A 113 12.999 17.240 -3.368 1.00 1.32 H new ATOM 0 HB2 ARG A 113 13.268 14.397 -4.383 1.00 33.41 H new ATOM 0 HB3 ARG A 113 13.577 15.792 -5.396 1.00 33.41 H new ATOM 0 HG2 ARG A 113 15.330 16.579 -3.851 1.00 1.31 H new ATOM 0 HG3 ARG A 113 14.974 15.275 -2.736 1.00 1.31 H new ATOM 0 HD2 ARG A 113 16.608 14.100 -3.765 1.00 13.34 H new ATOM 0 HD3 ARG A 113 15.506 13.910 -5.114 1.00 13.34 H new ATOM 0 HE ARG A 113 17.843 15.673 -4.951 1.00 51.52 H new ATOM 0 HH11 ARG A 113 14.972 14.833 -6.844 1.00 25.12 H new ATOM 0 HH12 ARG A 113 15.499 15.780 -8.239 1.00 25.12 H new ATOM 0 HH21 ARG A 113 18.442 16.946 -6.651 1.00 70.03 H new ATOM 0 HH22 ARG A 113 17.474 16.982 -8.128 1.00 70.03 H new ATOM 1325 N PHE A 114 10.535 15.320 -4.546 1.00 45.22 N ATOM 1326 CA PHE A 114 9.317 15.268 -5.340 1.00 45.21 C ATOM 1327 C PHE A 114 8.371 16.383 -4.924 1.00 72.33 C ATOM 1328 O PHE A 114 8.039 17.240 -5.738 1.00 54.53 O ATOM 1329 CB PHE A 114 8.689 13.873 -5.218 1.00 32.13 C ATOM 1330 CG PHE A 114 7.320 13.681 -5.841 1.00 21.30 C ATOM 1331 CD1 PHE A 114 7.095 14.041 -7.181 1.00 54.45 C ATOM 1332 CD2 PHE A 114 6.282 13.087 -5.094 1.00 3.22 C ATOM 1333 CE1 PHE A 114 5.836 13.819 -7.765 1.00 25.04 C ATOM 1334 CE2 PHE A 114 5.022 12.877 -5.678 1.00 74.33 C ATOM 1335 CZ PHE A 114 4.798 13.252 -7.013 1.00 73.11 C ATOM 0 H PHE A 114 10.796 14.412 -4.162 1.00 45.22 H new ATOM 0 HA PHE A 114 9.545 15.432 -6.393 1.00 45.21 H new ATOM 0 HB2 PHE A 114 9.371 13.153 -5.670 1.00 32.13 H new ATOM 0 HB3 PHE A 114 8.618 13.624 -4.159 1.00 32.13 H new ATOM 0 HD1 PHE A 114 7.889 14.488 -7.761 1.00 54.45 H new ATOM 0 HD2 PHE A 114 6.456 12.793 -4.070 1.00 3.22 H new ATOM 0 HE1 PHE A 114 5.668 14.086 -8.798 1.00 25.04 H new ATOM 0 HE2 PHE A 114 4.227 12.428 -5.102 1.00 74.33 H new ATOM 0 HZ PHE A 114 3.826 13.103 -7.460 1.00 73.11 H new ATOM 1345 N GLN A 115 7.994 16.415 -3.648 1.00 65.45 N ATOM 1346 CA GLN A 115 7.089 17.369 -3.083 1.00 24.00 C ATOM 1347 C GLN A 115 7.601 18.801 -3.225 1.00 51.32 C ATOM 1348 O GLN A 115 6.806 19.658 -3.603 1.00 65.45 O ATOM 1349 CB GLN A 115 6.873 16.958 -1.626 1.00 73.31 C ATOM 1350 CG GLN A 115 5.652 17.665 -1.062 1.00 34.00 C ATOM 1351 CD GLN A 115 5.252 17.179 0.326 1.00 10.54 C ATOM 1352 OE1 GLN A 115 4.960 17.956 1.228 1.00 44.55 O ATOM 1353 NE2 GLN A 115 5.213 15.875 0.535 1.00 64.31 N ATOM 0 H GLN A 115 8.335 15.740 -2.963 1.00 65.45 H new ATOM 0 HA GLN A 115 6.139 17.366 -3.618 1.00 24.00 H new ATOM 0 HB2 GLN A 115 6.741 15.878 -1.560 1.00 73.31 H new ATOM 0 HB3 GLN A 115 7.754 17.208 -1.035 1.00 73.31 H new ATOM 0 HG2 GLN A 115 5.850 18.736 -1.020 1.00 34.00 H new ATOM 0 HG3 GLN A 115 4.813 17.523 -1.743 1.00 34.00 H new ATOM 0 HE21 GLN A 115 5.456 15.230 -0.217 1.00 64.31 H new ATOM 0 HE22 GLN A 115 4.939 15.513 1.448 1.00 64.31 H new