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 112 GLN : amide:sc= 0.244 K(o=0.2,f=-0.49) USER MOD Set 1.2: A 115 GLN : amide:sc= -0.0438 K(o=0.2,f=-4.8!) USER MOD Set 2.1: A 104 ASN : amide:sc= -2.25! C(o=-4.7!,f=-8!) USER MOD Set 2.2: A 108 ASN : amide:sc= -2.44! C(o=-4.7!,f=0.55!) USER MOD Single : A 51 ASN : amide:sc= -0.0217 X(o=-0.022,f=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= -0.0859 X(o=-0.086,f=0) USER MOD Single : A 57 HIS : no HE2:sc= -3.76! C(o=-3.8!,f=-3.4!) USER MOD Single : A 75 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.115) USER MOD Single : A 85 SER OG : rot -49:sc= 0.201 USER MOD Single : A 86 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 87 ASN : amide:sc=-0.00708 X(o=-0.0071,f=-0.0073) USER MOD Single : A 88 TYR OH : rot 180:sc= 0 USER MOD Single : A 92 LYS NZ :NH3+ 152:sc= 1.22 (180deg=0.677) USER MOD Single : A 95 TYR OH : rot 180:sc= 0 USER MOD Single : A 100 ASN : amide:sc= -0.0752 X(o=-0.075,f=-0.01) USER MOD Single : A 101 ASN : amide:sc= -0.173 X(o=-0.17,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 ----------------------------------------------------------------- ATOM 393 N VAL A 50 2.032 9.965 -1.421 1.00 43.23 N ATOM 394 CA VAL A 50 3.272 9.264 -1.126 1.00 33.00 C ATOM 395 C VAL A 50 3.141 7.844 -1.663 1.00 5.14 C ATOM 396 O VAL A 50 3.891 7.505 -2.576 1.00 65.35 O ATOM 397 CB VAL A 50 3.642 9.363 0.367 1.00 13.50 C ATOM 398 CG1 VAL A 50 4.825 8.446 0.694 1.00 12.30 C ATOM 399 CG2 VAL A 50 3.908 10.842 0.704 1.00 11.54 C ATOM 0 HA VAL A 50 4.119 9.732 -1.628 1.00 33.00 H new ATOM 0 HB VAL A 50 2.820 9.016 0.993 1.00 13.50 H new ATOM 0 HG11 VAL A 50 5.070 8.531 1.753 1.00 12.30 H new ATOM 0 HG12 VAL A 50 4.560 7.414 0.465 1.00 12.30 H new ATOM 0 HG13 VAL A 50 5.689 8.739 0.097 1.00 12.30 H new ATOM 0 HG21 VAL A 50 4.172 10.933 1.758 1.00 11.54 H new ATOM 0 HG22 VAL A 50 4.729 11.213 0.091 1.00 11.54 H new ATOM 0 HG23 VAL A 50 3.011 11.428 0.502 1.00 11.54 H new ATOM 409 N ASN A 51 2.194 7.054 -1.146 1.00 11.54 N ATOM 410 CA ASN A 51 2.031 5.636 -1.470 1.00 63.23 C ATOM 411 C ASN A 51 2.014 5.369 -2.975 1.00 22.43 C ATOM 412 O ASN A 51 2.611 4.385 -3.409 1.00 64.01 O ATOM 413 CB ASN A 51 0.731 5.106 -0.844 1.00 10.34 C ATOM 414 CG ASN A 51 0.405 3.704 -1.347 1.00 64.43 C ATOM 415 OD1 ASN A 51 0.935 2.719 -0.840 1.00 64.32 O ATOM 416 ND2 ASN A 51 -0.493 3.571 -2.311 1.00 41.55 N ATOM 0 H ASN A 51 1.504 7.392 -0.475 1.00 11.54 H new ATOM 0 HA ASN A 51 2.895 5.115 -1.057 1.00 63.23 H new ATOM 0 HB2 ASN A 51 0.827 5.092 0.242 1.00 10.34 H new ATOM 0 HB3 ASN A 51 -0.091 5.781 -1.082 1.00 10.34 H new ATOM 0 HD21 ASN A 51 -0.753 2.642 -2.642 1.00 41.55 H new ATOM 0 HD22 ASN A 51 -0.925 4.398 -2.723 1.00 41.55 H new ATOM 423 N GLU A 52 1.351 6.244 -3.736 1.00 10.30 N ATOM 424 CA GLU A 52 1.300 6.207 -5.199 1.00 23.44 C ATOM 425 C GLU A 52 2.715 6.087 -5.770 1.00 5.50 C ATOM 426 O GLU A 52 3.058 5.162 -6.504 1.00 31.31 O ATOM 427 CB GLU A 52 0.704 7.521 -5.722 1.00 62.31 C ATOM 428 CG GLU A 52 -0.795 7.762 -5.534 1.00 73.34 C ATOM 429 CD GLU A 52 -1.163 9.196 -5.964 1.00 50.12 C ATOM 430 OE1 GLU A 52 -0.250 10.010 -6.281 1.00 31.41 O ATOM 431 OE2 GLU A 52 -2.354 9.544 -5.997 1.00 45.31 O1- ATOM 0 H GLU A 52 0.820 7.019 -3.339 1.00 10.30 H new ATOM 0 HA GLU A 52 0.693 5.354 -5.502 1.00 23.44 H new ATOM 0 HB2 GLU A 52 1.236 8.342 -5.241 1.00 62.31 H new ATOM 0 HB3 GLU A 52 0.920 7.583 -6.789 1.00 62.31 H new ATOM 0 HG2 GLU A 52 -1.363 7.041 -6.122 1.00 73.34 H new ATOM 0 HG3 GLU A 52 -1.067 7.607 -4.490 1.00 73.34 H new ATOM 438 N TYR A 53 3.521 7.090 -5.432 1.00 52.51 N ATOM 439 CA TYR A 53 4.841 7.321 -5.964 1.00 4.51 C ATOM 440 C TYR A 53 5.763 6.195 -5.522 1.00 54.45 C ATOM 441 O TYR A 53 6.485 5.629 -6.340 1.00 70.22 O ATOM 442 CB TYR A 53 5.311 8.696 -5.467 1.00 30.14 C ATOM 443 CG TYR A 53 6.140 9.447 -6.477 1.00 1.51 C ATOM 444 CD1 TYR A 53 5.551 9.833 -7.696 1.00 62.21 C ATOM 445 CD2 TYR A 53 7.475 9.782 -6.194 1.00 41.33 C ATOM 446 CE1 TYR A 53 6.302 10.535 -8.648 1.00 64.23 C ATOM 447 CE2 TYR A 53 8.235 10.491 -7.147 1.00 53.35 C ATOM 448 CZ TYR A 53 7.652 10.853 -8.386 1.00 2.24 C ATOM 449 OH TYR A 53 8.386 11.476 -9.347 1.00 50.35 O ATOM 0 H TYR A 53 3.248 7.793 -4.745 1.00 52.51 H new ATOM 0 HA TYR A 53 4.845 7.327 -7.054 1.00 4.51 H new ATOM 0 HB2 TYR A 53 4.440 9.296 -5.205 1.00 30.14 H new ATOM 0 HB3 TYR A 53 5.894 8.565 -4.555 1.00 30.14 H new ATOM 0 HD1 TYR A 53 4.519 9.588 -7.898 1.00 62.21 H new ATOM 0 HD2 TYR A 53 7.917 9.498 -5.251 1.00 41.33 H new ATOM 0 HE1 TYR A 53 5.848 10.833 -9.582 1.00 64.23 H new ATOM 0 HE2 TYR A 53 9.259 10.757 -6.933 1.00 53.35 H new ATOM 0 HH TYR A 53 9.296 11.629 -9.016 1.00 50.35 H new ATOM 459 N LEU A 54 5.681 5.822 -4.240 1.00 3.41 N ATOM 460 CA LEU A 54 6.472 4.734 -3.683 1.00 45.54 C ATOM 461 C LEU A 54 6.213 3.459 -4.473 1.00 44.45 C ATOM 462 O LEU A 54 7.170 2.770 -4.797 1.00 50.54 O ATOM 463 CB LEU A 54 6.151 4.486 -2.202 1.00 10.23 C ATOM 464 CG LEU A 54 6.394 5.663 -1.242 1.00 50.25 C ATOM 465 CD1 LEU A 54 6.503 5.120 0.185 1.00 50.23 C ATOM 466 CD2 LEU A 54 7.610 6.528 -1.603 1.00 54.35 C ATOM 0 H LEU A 54 5.062 6.270 -3.564 1.00 3.41 H new ATOM 0 HA LEU A 54 7.521 5.020 -3.755 1.00 45.54 H new ATOM 0 HB2 LEU A 54 5.104 4.192 -2.124 1.00 10.23 H new ATOM 0 HB3 LEU A 54 6.746 3.639 -1.861 1.00 10.23 H new ATOM 0 HG LEU A 54 5.541 6.336 -1.330 1.00 50.25 H new ATOM 0 HD11 LEU A 54 6.676 5.945 0.876 1.00 50.23 H new ATOM 0 HD12 LEU A 54 5.577 4.610 0.452 1.00 50.23 H new ATOM 0 HD13 LEU A 54 7.334 4.417 0.244 1.00 50.23 H new ATOM 0 HD21 LEU A 54 7.711 7.335 -0.877 1.00 54.35 H new ATOM 0 HD22 LEU A 54 8.510 5.914 -1.590 1.00 54.35 H new ATOM 0 HD23 LEU A 54 7.473 6.950 -2.599 1.00 54.35 H new ATOM 478 N ALA A 55 4.951 3.146 -4.794 1.00 44.15 N ATOM 479 CA ALA A 55 4.614 1.949 -5.552 1.00 12.30 C ATOM 480 C ALA A 55 5.139 2.023 -6.990 1.00 5.13 C ATOM 481 O ALA A 55 5.637 1.018 -7.506 1.00 32.11 O ATOM 482 CB ALA A 55 3.096 1.731 -5.543 1.00 61.05 C ATOM 0 H ALA A 55 4.145 3.715 -4.535 1.00 44.15 H new ATOM 0 HA ALA A 55 5.099 1.100 -5.071 1.00 12.30 H new ATOM 0 HB1 ALA A 55 2.854 0.834 -6.112 1.00 61.05 H new ATOM 0 HB2 ALA A 55 2.751 1.613 -4.516 1.00 61.05 H new ATOM 0 HB3 ALA A 55 2.602 2.591 -5.995 1.00 61.05 H new ATOM 488 N GLN A 56 5.038 3.186 -7.640 1.00 62.35 N ATOM 489 CA GLN A 56 5.520 3.423 -8.990 1.00 72.41 C ATOM 490 C GLN A 56 7.012 3.087 -9.083 1.00 42.45 C ATOM 491 O GLN A 56 7.417 2.298 -9.949 1.00 25.40 O ATOM 492 CB GLN A 56 5.202 4.887 -9.332 1.00 52.22 C ATOM 493 CG GLN A 56 5.605 5.309 -10.744 1.00 42.53 C ATOM 494 CD GLN A 56 5.290 6.786 -11.003 1.00 65.44 C ATOM 495 OE1 GLN A 56 6.149 7.564 -11.419 1.00 2.30 O ATOM 496 NE2 GLN A 56 4.052 7.195 -10.774 1.00 54.12 N ATOM 0 H GLN A 56 4.604 4.009 -7.222 1.00 62.35 H new ATOM 0 HA GLN A 56 5.029 2.779 -9.719 1.00 72.41 H new ATOM 0 HB2 GLN A 56 4.132 5.052 -9.209 1.00 52.22 H new ATOM 0 HB3 GLN A 56 5.708 5.533 -8.615 1.00 52.22 H new ATOM 0 HG2 GLN A 56 6.671 5.133 -10.886 1.00 42.53 H new ATOM 0 HG3 GLN A 56 5.080 4.691 -11.473 1.00 42.53 H new ATOM 0 HE21 GLN A 56 3.353 6.537 -10.429 1.00 54.12 H new ATOM 0 HE22 GLN A 56 3.797 8.168 -10.942 1.00 54.12 H new ATOM 505 N HIS A 57 7.816 3.645 -8.175 1.00 43.21 N ATOM 506 CA HIS A 57 9.275 3.610 -8.239 1.00 73.11 C ATOM 507 C HIS A 57 9.906 2.662 -7.208 1.00 73.31 C ATOM 508 O HIS A 57 11.096 2.756 -6.927 1.00 45.24 O ATOM 509 CB HIS A 57 9.829 5.047 -8.252 1.00 44.34 C ATOM 510 CG HIS A 57 9.734 5.908 -7.014 1.00 52.45 C ATOM 511 ND1 HIS A 57 10.049 7.247 -6.976 1.00 11.52 N ATOM 512 CD2 HIS A 57 9.325 5.554 -5.758 1.00 71.14 C ATOM 513 CE1 HIS A 57 9.860 7.681 -5.724 1.00 34.30 C ATOM 514 NE2 HIS A 57 9.389 6.696 -4.946 1.00 2.50 N ATOM 0 H HIS A 57 7.462 4.144 -7.359 1.00 43.21 H new ATOM 0 HA HIS A 57 9.580 3.156 -9.182 1.00 73.11 H new ATOM 0 HB2 HIS A 57 10.883 4.985 -8.523 1.00 44.34 H new ATOM 0 HB3 HIS A 57 9.324 5.581 -9.057 1.00 44.34 H new ATOM 0 HD1 HIS A 57 10.370 7.810 -7.764 1.00 11.52 H new ATOM 0 HD2 HIS A 57 9.009 4.569 -5.446 1.00 71.14 H new ATOM 0 HE1 HIS A 57 10.060 8.687 -5.387 1.00 34.30 H new ATOM 522 N ASP A 58 9.141 1.726 -6.640 1.00 3.33 N ATOM 523 CA ASP A 58 9.603 0.810 -5.588 1.00 12.43 C ATOM 524 C ASP A 58 10.800 -0.032 -6.052 1.00 62.14 C ATOM 525 O ASP A 58 11.691 -0.352 -5.265 1.00 61.45 O ATOM 526 CB ASP A 58 8.453 -0.117 -5.161 1.00 11.40 C ATOM 527 CG ASP A 58 8.566 -0.578 -3.706 1.00 70.05 C ATOM 528 OD1 ASP A 58 9.441 -1.410 -3.366 1.00 65.21 O1- ATOM 529 OD2 ASP A 58 7.670 -0.270 -2.889 1.00 5.10 O ATOM 0 H ASP A 58 8.166 1.579 -6.901 1.00 3.33 H new ATOM 0 HA ASP A 58 9.927 1.414 -4.741 1.00 12.43 H new ATOM 0 HB2 ASP A 58 7.505 0.402 -5.299 1.00 11.40 H new ATOM 0 HB3 ASP A 58 8.436 -0.990 -5.813 1.00 11.40 H new ATOM 534 N GLY A 59 10.835 -0.368 -7.348 1.00 5.40 N ATOM 535 CA GLY A 59 11.937 -1.062 -8.009 1.00 34.03 C ATOM 536 C GLY A 59 13.217 -0.227 -8.052 1.00 30.40 C ATOM 537 O GLY A 59 14.316 -0.774 -7.949 1.00 45.11 O ATOM 0 H GLY A 59 10.067 -0.154 -7.984 1.00 5.40 H new ATOM 0 HA2 GLY A 59 12.136 -1.999 -7.488 1.00 34.03 H new ATOM 0 HA3 GLY A 59 11.641 -1.319 -9.026 1.00 34.03 H new ATOM 541 N GLU A 60 13.082 1.089 -8.184 1.00 34.10 N ATOM 542 CA GLU A 60 14.180 2.035 -8.312 1.00 23.03 C ATOM 543 C GLU A 60 14.790 2.308 -6.939 1.00 31.14 C ATOM 544 O GLU A 60 16.011 2.311 -6.795 1.00 63.24 O ATOM 545 CB GLU A 60 13.612 3.295 -8.973 1.00 23.13 C ATOM 546 CG GLU A 60 14.652 4.344 -9.385 1.00 1.34 C ATOM 547 CD GLU A 60 14.221 5.070 -10.669 1.00 21.31 C ATOM 548 OE1 GLU A 60 13.947 4.377 -11.686 1.00 44.53 O ATOM 549 OE2 GLU A 60 14.119 6.311 -10.692 1.00 14.11 O1- ATOM 0 H GLU A 60 12.168 1.541 -8.205 1.00 34.10 H new ATOM 0 HA GLU A 60 14.988 1.644 -8.931 1.00 23.03 H new ATOM 0 HB2 GLU A 60 13.049 2.999 -9.858 1.00 23.13 H new ATOM 0 HB3 GLU A 60 12.905 3.759 -8.285 1.00 23.13 H new ATOM 0 HG2 GLU A 60 14.783 5.067 -8.580 1.00 1.34 H new ATOM 0 HG3 GLU A 60 15.617 3.863 -9.541 1.00 1.34 H new ATOM 556 N ILE A 61 13.940 2.465 -5.920 1.00 45.51 N ATOM 557 CA ILE A 61 14.358 2.581 -4.529 1.00 21.23 C ATOM 558 C ILE A 61 15.077 1.294 -4.135 1.00 70.13 C ATOM 559 O ILE A 61 16.221 1.361 -3.690 1.00 73.13 O ATOM 560 CB ILE A 61 13.167 2.889 -3.588 1.00 42.45 C ATOM 561 CG1 ILE A 61 12.441 4.179 -4.036 1.00 65.45 C ATOM 562 CG2 ILE A 61 13.673 3.036 -2.131 1.00 50.35 C ATOM 563 CD1 ILE A 61 11.121 4.404 -3.289 1.00 1.30 C ATOM 0 H ILE A 61 12.929 2.515 -6.045 1.00 45.51 H new ATOM 0 HA ILE A 61 15.040 3.425 -4.425 1.00 21.23 H new ATOM 0 HB ILE A 61 12.458 2.062 -3.637 1.00 42.45 H new ATOM 0 HG12 ILE A 61 13.096 5.035 -3.874 1.00 65.45 H new ATOM 0 HG13 ILE A 61 12.244 4.127 -5.107 1.00 65.45 H new ATOM 0 HG21 ILE A 61 12.831 3.253 -1.474 1.00 50.35 H new ATOM 0 HG22 ILE A 61 14.150 2.108 -1.816 1.00 50.35 H new ATOM 0 HG23 ILE A 61 14.395 3.851 -2.077 1.00 50.35 H new ATOM 0 HD11 ILE A 61 10.655 5.323 -3.643 1.00 1.30 H new ATOM 0 HD12 ILE A 61 10.452 3.563 -3.472 1.00 1.30 H new ATOM 0 HD13 ILE A 61 11.317 4.486 -2.220 1.00 1.30 H new ATOM 575 N ARG A 62 14.437 0.124 -4.281 1.00 70.13 N ATOM 576 CA ARG A 62 15.056 -1.127 -3.843 1.00 5.53 C ATOM 577 C ARG A 62 16.342 -1.406 -4.614 1.00 62.35 C ATOM 578 O ARG A 62 17.246 -2.021 -4.051 1.00 14.22 O ATOM 579 CB ARG A 62 14.064 -2.305 -3.897 1.00 65.33 C ATOM 580 CG ARG A 62 13.865 -2.887 -5.300 1.00 1.13 C ATOM 581 CD ARG A 62 12.762 -3.945 -5.386 1.00 42.51 C ATOM 582 NE ARG A 62 11.417 -3.402 -5.127 1.00 13.31 N ATOM 583 CZ ARG A 62 10.271 -3.974 -5.514 1.00 41.21 C ATOM 584 NH1 ARG A 62 10.255 -4.985 -6.376 1.00 42.13 N1+ ATOM 585 NH2 ARG A 62 9.125 -3.555 -5.009 1.00 21.22 N ATOM 0 H ARG A 62 13.509 0.022 -4.691 1.00 70.13 H new ATOM 0 HA ARG A 62 15.335 -1.012 -2.796 1.00 5.53 H new ATOM 0 HB2 ARG A 62 14.417 -3.095 -3.234 1.00 65.33 H new ATOM 0 HB3 ARG A 62 13.100 -1.973 -3.512 1.00 65.33 H new ATOM 0 HG2 ARG A 62 13.630 -2.075 -5.989 1.00 1.13 H new ATOM 0 HG3 ARG A 62 14.804 -3.328 -5.636 1.00 1.13 H new ATOM 0 HD2 ARG A 62 12.779 -4.399 -6.377 1.00 42.51 H new ATOM 0 HD3 ARG A 62 12.971 -4.738 -4.668 1.00 42.51 H new ATOM 0 HE ARG A 62 11.355 -2.523 -4.613 1.00 13.31 H new ATOM 0 HH11 ARG A 62 11.130 -5.343 -6.759 1.00 42.13 H new ATOM 0 HH12 ARG A 62 9.368 -5.404 -6.655 1.00 42.13 H new ATOM 0 HH21 ARG A 62 9.115 -2.797 -4.326 1.00 21.22 H new ATOM 0 HH22 ARG A 62 8.250 -3.989 -5.302 1.00 21.22 H new ATOM 599 N ALA A 63 16.435 -1.008 -5.890 1.00 24.14 N ATOM 600 CA ALA A 63 17.674 -1.126 -6.635 1.00 24.32 C ATOM 601 C ALA A 63 18.762 -0.287 -5.970 1.00 74.22 C ATOM 602 O ALA A 63 19.798 -0.835 -5.587 1.00 31.00 O ATOM 603 CB ALA A 63 17.459 -0.727 -8.098 1.00 30.01 C ATOM 0 H ALA A 63 15.662 -0.603 -6.418 1.00 24.14 H new ATOM 0 HA ALA A 63 18.002 -2.165 -6.628 1.00 24.32 H new ATOM 0 HB1 ALA A 63 18.398 -0.821 -8.643 1.00 30.01 H new ATOM 0 HB2 ALA A 63 16.712 -1.381 -8.547 1.00 30.01 H new ATOM 0 HB3 ALA A 63 17.114 0.306 -8.146 1.00 30.01 H new ATOM 609 N GLU A 64 18.523 1.015 -5.828 1.00 13.51 N ATOM 610 CA GLU A 64 19.532 1.969 -5.395 1.00 5.14 C ATOM 611 C GLU A 64 19.972 1.676 -3.960 1.00 32.20 C ATOM 612 O GLU A 64 21.166 1.653 -3.663 1.00 73.03 O ATOM 613 CB GLU A 64 18.952 3.385 -5.535 1.00 11.50 C ATOM 614 CG GLU A 64 20.023 4.484 -5.525 1.00 63.21 C ATOM 615 CD GLU A 64 20.904 4.547 -6.784 1.00 22.13 C ATOM 616 OE1 GLU A 64 20.843 3.639 -7.645 1.00 31.32 O1- ATOM 617 OE2 GLU A 64 21.634 5.560 -6.933 1.00 54.35 O ATOM 0 H GLU A 64 17.613 1.438 -6.013 1.00 13.51 H new ATOM 0 HA GLU A 64 20.422 1.885 -6.019 1.00 5.14 H new ATOM 0 HB2 GLU A 64 18.386 3.448 -6.464 1.00 11.50 H new ATOM 0 HB3 GLU A 64 18.250 3.564 -4.721 1.00 11.50 H new ATOM 0 HG2 GLU A 64 19.531 5.448 -5.396 1.00 63.21 H new ATOM 0 HG3 GLU A 64 20.666 4.335 -4.657 1.00 63.21 H new ATOM 624 N ALA A 65 19.009 1.400 -3.080 1.00 63.43 N ATOM 625 CA ALA A 65 19.242 1.026 -1.701 1.00 14.12 C ATOM 626 C ALA A 65 20.049 -0.263 -1.622 1.00 64.24 C ATOM 627 O ALA A 65 21.046 -0.319 -0.904 1.00 42.32 O ATOM 628 CB ALA A 65 17.890 0.856 -1.013 1.00 50.23 C ATOM 0 H ALA A 65 18.019 1.434 -3.323 1.00 63.43 H new ATOM 0 HA ALA A 65 19.817 1.805 -1.200 1.00 14.12 H new ATOM 0 HB1 ALA A 65 18.045 0.574 0.028 1.00 50.23 H new ATOM 0 HB2 ALA A 65 17.339 1.795 -1.056 1.00 50.23 H new ATOM 0 HB3 ALA A 65 17.320 0.077 -1.519 1.00 50.23 H new ATOM 634 N ALA A 66 19.642 -1.312 -2.347 1.00 61.44 N ATOM 635 CA ALA A 66 20.391 -2.558 -2.312 1.00 64.13 C ATOM 636 C ALA A 66 21.760 -2.434 -2.991 1.00 13.53 C ATOM 637 O ALA A 66 22.608 -3.300 -2.773 1.00 1.22 O ATOM 638 CB ALA A 66 19.581 -3.673 -2.959 1.00 32.21 C ATOM 0 H ALA A 66 18.818 -1.318 -2.949 1.00 61.44 H new ATOM 0 HA ALA A 66 20.572 -2.799 -1.265 1.00 64.13 H new ATOM 0 HB1 ALA A 66 20.151 -4.602 -2.928 1.00 32.21 H new ATOM 0 HB2 ALA A 66 18.644 -3.804 -2.417 1.00 32.21 H new ATOM 0 HB3 ALA A 66 19.367 -3.413 -3.996 1.00 32.21 H new ATOM 644 N ALA A 67 21.971 -1.433 -3.851 1.00 1.13 N ATOM 645 CA ALA A 67 23.253 -1.159 -4.483 1.00 71.12 C ATOM 646 C ALA A 67 24.187 -0.316 -3.607 1.00 10.13 C ATOM 647 O ALA A 67 25.325 -0.088 -4.026 1.00 10.43 O ATOM 648 CB ALA A 67 23.024 -0.460 -5.827 1.00 1.24 C ATOM 0 H ALA A 67 21.237 -0.781 -4.129 1.00 1.13 H new ATOM 0 HA ALA A 67 23.747 -2.119 -4.634 1.00 71.12 H new ATOM 0 HB1 ALA A 67 23.985 -0.255 -6.299 1.00 1.24 H new ATOM 0 HB2 ALA A 67 22.431 -1.104 -6.476 1.00 1.24 H new ATOM 0 HB3 ALA A 67 22.493 0.478 -5.664 1.00 1.24 H new ATOM 654 N ASP A 68 23.757 0.142 -2.426 1.00 5.40 N ATOM 655 CA ASP A 68 24.621 0.955 -1.569 1.00 30.01 C ATOM 656 C ASP A 68 25.863 0.125 -1.208 1.00 11.23 C ATOM 657 O ASP A 68 25.707 -1.073 -0.928 1.00 34.13 O ATOM 658 CB ASP A 68 23.851 1.326 -0.292 1.00 25.21 C ATOM 659 CG ASP A 68 24.465 2.488 0.487 1.00 53.43 C ATOM 660 OD1 ASP A 68 25.581 2.337 1.025 1.00 50.45 O1- ATOM 661 OD2 ASP A 68 23.798 3.546 0.595 1.00 53.22 O ATOM 0 H ASP A 68 22.827 -0.035 -2.047 1.00 5.40 H new ATOM 0 HA ASP A 68 24.924 1.868 -2.082 1.00 30.01 H new ATOM 0 HB2 ASP A 68 22.826 1.582 -0.559 1.00 25.21 H new ATOM 0 HB3 ASP A 68 23.802 0.452 0.357 1.00 25.21 H new ATOM 666 N PRO A 69 27.069 0.716 -1.101 1.00 62.14 N ATOM 667 CA PRO A 69 28.267 0.006 -0.659 1.00 32.35 C ATOM 668 C PRO A 69 28.041 -0.700 0.679 1.00 44.50 C ATOM 669 O PRO A 69 28.551 -1.806 0.894 1.00 63.44 O ATOM 670 CB PRO A 69 29.380 1.053 -0.562 1.00 11.42 C ATOM 671 CG PRO A 69 28.610 2.370 -0.490 1.00 70.41 C ATOM 672 CD PRO A 69 27.415 2.097 -1.394 1.00 14.11 C ATOM 0 HA PRO A 69 28.534 -0.780 -1.365 1.00 32.35 H new ATOM 0 HB2 PRO A 69 30.001 0.900 0.320 1.00 11.42 H new ATOM 0 HB3 PRO A 69 30.042 1.020 -1.428 1.00 11.42 H new ATOM 0 HG2 PRO A 69 28.303 2.607 0.529 1.00 70.41 H new ATOM 0 HG3 PRO A 69 29.206 3.210 -0.847 1.00 70.41 H new ATOM 0 HD2 PRO A 69 26.587 2.772 -1.177 1.00 14.11 H new ATOM 0 HD3 PRO A 69 27.669 2.232 -2.445 1.00 14.11 H new ATOM 680 N ALA A 70 27.273 -0.073 1.575 1.00 45.44 N ATOM 681 CA ALA A 70 26.948 -0.629 2.873 1.00 14.24 C ATOM 682 C ALA A 70 26.242 -1.972 2.703 1.00 53.42 C ATOM 683 O ALA A 70 26.637 -2.956 3.326 1.00 54.14 O ATOM 684 CB ALA A 70 26.087 0.371 3.650 1.00 44.21 C ATOM 0 H ALA A 70 26.860 0.844 1.409 1.00 45.44 H new ATOM 0 HA ALA A 70 27.860 -0.808 3.442 1.00 14.24 H new ATOM 0 HB1 ALA A 70 25.840 -0.044 4.627 1.00 44.21 H new ATOM 0 HB2 ALA A 70 26.638 1.302 3.780 1.00 44.21 H new ATOM 0 HB3 ALA A 70 25.169 0.567 3.097 1.00 44.21 H new ATOM 690 N VAL A 71 25.208 -2.018 1.866 1.00 3.12 N ATOM 691 CA VAL A 71 24.339 -3.175 1.742 1.00 71.34 C ATOM 692 C VAL A 71 25.040 -4.306 0.995 1.00 61.21 C ATOM 693 O VAL A 71 24.904 -5.472 1.381 1.00 34.44 O ATOM 694 CB VAL A 71 23.016 -2.752 1.077 1.00 52.23 C ATOM 695 CG1 VAL A 71 22.029 -3.926 0.953 1.00 5.20 C ATOM 696 CG2 VAL A 71 22.312 -1.633 1.873 1.00 3.13 C ATOM 0 H VAL A 71 24.952 -1.245 1.252 1.00 3.12 H new ATOM 0 HA VAL A 71 24.104 -3.566 2.732 1.00 71.34 H new ATOM 0 HB VAL A 71 23.289 -2.394 0.084 1.00 52.23 H new ATOM 0 HG11 VAL A 71 21.111 -3.581 0.478 1.00 5.20 H new ATOM 0 HG12 VAL A 71 22.476 -4.715 0.348 1.00 5.20 H new ATOM 0 HG13 VAL A 71 21.800 -4.316 1.945 1.00 5.20 H new ATOM 0 HG21 VAL A 71 21.382 -1.361 1.373 1.00 3.13 H new ATOM 0 HG22 VAL A 71 22.093 -1.986 2.881 1.00 3.13 H new ATOM 0 HG23 VAL A 71 22.963 -0.761 1.928 1.00 3.13 H new ATOM 706 N VAL A 72 25.796 -4.001 -0.060 1.00 42.55 N ATOM 707 CA VAL A 72 26.511 -5.043 -0.787 1.00 30.42 C ATOM 708 C VAL A 72 27.581 -5.667 0.104 1.00 71.03 C ATOM 709 O VAL A 72 27.696 -6.893 0.160 1.00 25.25 O ATOM 710 CB VAL A 72 27.072 -4.527 -2.116 1.00 71.14 C ATOM 711 CG1 VAL A 72 25.924 -4.027 -3.004 1.00 22.42 C ATOM 712 CG2 VAL A 72 28.114 -3.419 -1.982 1.00 5.23 C ATOM 0 H VAL A 72 25.926 -3.057 -0.423 1.00 42.55 H new ATOM 0 HA VAL A 72 25.804 -5.830 -1.050 1.00 30.42 H new ATOM 0 HB VAL A 72 27.586 -5.377 -2.564 1.00 71.14 H new ATOM 0 HG11 VAL A 72 26.327 -3.661 -3.948 1.00 22.42 H new ATOM 0 HG12 VAL A 72 25.231 -4.846 -3.198 1.00 22.42 H new ATOM 0 HG13 VAL A 72 25.397 -3.219 -2.497 1.00 22.42 H new ATOM 0 HG21 VAL A 72 28.454 -3.117 -2.973 1.00 5.23 H new ATOM 0 HG22 VAL A 72 27.671 -2.562 -1.474 1.00 5.23 H new ATOM 0 HG23 VAL A 72 28.962 -3.785 -1.404 1.00 5.23 H new ATOM 722 N ALA A 73 28.339 -4.829 0.816 1.00 51.41 N ATOM 723 CA ALA A 73 29.418 -5.295 1.678 1.00 70.41 C ATOM 724 C ALA A 73 28.855 -6.141 2.819 1.00 44.24 C ATOM 725 O ALA A 73 29.345 -7.249 3.063 1.00 64.20 O ATOM 726 CB ALA A 73 30.221 -4.116 2.226 1.00 41.22 C ATOM 0 H ALA A 73 28.220 -3.816 0.809 1.00 51.41 H new ATOM 0 HA ALA A 73 30.091 -5.915 1.085 1.00 70.41 H new ATOM 0 HB1 ALA A 73 31.021 -4.487 2.867 1.00 41.22 H new ATOM 0 HB2 ALA A 73 30.651 -3.552 1.398 1.00 41.22 H new ATOM 0 HB3 ALA A 73 29.564 -3.466 2.805 1.00 41.22 H new ATOM 732 N ALA A 74 27.817 -5.626 3.485 1.00 74.32 N ATOM 733 CA ALA A 74 27.199 -6.264 4.631 1.00 53.22 C ATOM 734 C ALA A 74 26.640 -7.632 4.254 1.00 42.11 C ATOM 735 O ALA A 74 26.894 -8.611 4.951 1.00 62.22 O ATOM 736 CB ALA A 74 26.104 -5.354 5.198 1.00 30.23 C ATOM 0 H ALA A 74 27.382 -4.739 3.232 1.00 74.32 H new ATOM 0 HA ALA A 74 27.954 -6.422 5.401 1.00 53.22 H new ATOM 0 HB1 ALA A 74 25.641 -5.835 6.059 1.00 30.23 H new ATOM 0 HB2 ALA A 74 26.543 -4.405 5.505 1.00 30.23 H new ATOM 0 HB3 ALA A 74 25.349 -5.174 4.433 1.00 30.23 H new ATOM 742 N LYS A 75 25.899 -7.714 3.145 1.00 42.31 N ATOM 743 CA LYS A 75 25.346 -8.972 2.653 1.00 21.44 C ATOM 744 C LYS A 75 26.470 -9.940 2.304 1.00 44.11 C ATOM 745 O LYS A 75 26.403 -11.103 2.686 1.00 32.32 O ATOM 746 CB LYS A 75 24.468 -8.691 1.436 1.00 30.13 C ATOM 747 CG LYS A 75 23.502 -9.810 1.027 1.00 42.44 C ATOM 748 CD LYS A 75 24.138 -11.161 0.659 1.00 63.03 C ATOM 749 CE LYS A 75 23.289 -11.954 -0.334 1.00 21.14 C ATOM 750 NZ LYS A 75 23.341 -11.369 -1.683 1.00 45.42 N1+ ATOM 0 H LYS A 75 25.667 -6.907 2.565 1.00 42.31 H new ATOM 0 HA LYS A 75 24.736 -9.435 3.429 1.00 21.44 H new ATOM 0 HB2 LYS A 75 23.886 -7.791 1.634 1.00 30.13 H new ATOM 0 HB3 LYS A 75 25.117 -8.471 0.588 1.00 30.13 H new ATOM 0 HG2 LYS A 75 22.802 -9.974 1.846 1.00 42.44 H new ATOM 0 HG3 LYS A 75 22.919 -9.463 0.174 1.00 42.44 H new ATOM 0 HD2 LYS A 75 25.126 -10.990 0.232 1.00 63.03 H new ATOM 0 HD3 LYS A 75 24.280 -11.751 1.564 1.00 63.03 H new ATOM 0 HE2 LYS A 75 23.640 -12.985 -0.371 1.00 21.14 H new ATOM 0 HE3 LYS A 75 22.255 -11.981 0.011 1.00 21.14 H new ATOM 0 HZ1 LYS A 75 22.990 -12.061 -2.375 1.00 45.42 H new ATOM 0 HZ2 LYS A 75 22.747 -10.516 -1.715 1.00 45.42 H new ATOM 0 HZ3 LYS A 75 24.323 -11.116 -1.914 1.00 45.42 H new ATOM 764 N ALA A 76 27.477 -9.485 1.554 1.00 12.34 N ATOM 765 CA ALA A 76 28.583 -10.330 1.131 1.00 74.14 C ATOM 766 C ALA A 76 29.259 -10.964 2.351 1.00 54.33 C ATOM 767 O ALA A 76 29.571 -12.152 2.339 1.00 30.05 O ATOM 768 CB ALA A 76 29.554 -9.497 0.285 1.00 33.42 C ATOM 0 H ALA A 76 27.543 -8.521 1.226 1.00 12.34 H new ATOM 0 HA ALA A 76 28.220 -11.151 0.512 1.00 74.14 H new ATOM 0 HB1 ALA A 76 30.386 -10.123 -0.036 1.00 33.42 H new ATOM 0 HB2 ALA A 76 29.033 -9.109 -0.590 1.00 33.42 H new ATOM 0 HB3 ALA A 76 29.934 -8.666 0.879 1.00 33.42 H new ATOM 774 N ALA A 77 29.450 -10.193 3.426 1.00 3.13 N ATOM 775 CA ALA A 77 29.973 -10.737 4.669 1.00 44.44 C ATOM 776 C ALA A 77 28.978 -11.715 5.302 1.00 1.51 C ATOM 777 O ALA A 77 29.389 -12.787 5.736 1.00 10.35 O ATOM 778 CB ALA A 77 30.329 -9.603 5.626 1.00 70.34 C ATOM 0 H ALA A 77 29.249 -9.193 3.454 1.00 3.13 H new ATOM 0 HA ALA A 77 30.882 -11.298 4.452 1.00 44.44 H new ATOM 0 HB1 ALA A 77 30.720 -10.020 6.554 1.00 70.34 H new ATOM 0 HB2 ALA A 77 31.085 -8.964 5.168 1.00 70.34 H new ATOM 0 HB3 ALA A 77 29.437 -9.014 5.840 1.00 70.34 H new ATOM 784 N LEU A 78 27.684 -11.376 5.339 1.00 23.33 N ATOM 785 CA LEU A 78 26.621 -12.217 5.895 1.00 4.43 C ATOM 786 C LEU A 78 26.681 -13.615 5.296 1.00 51.44 C ATOM 787 O LEU A 78 26.655 -14.590 6.032 1.00 21.45 O ATOM 788 CB LEU A 78 25.230 -11.603 5.623 1.00 31.41 C ATOM 789 CG LEU A 78 24.414 -11.217 6.865 1.00 65.21 C ATOM 790 CD1 LEU A 78 23.137 -10.518 6.391 1.00 74.00 C ATOM 791 CD2 LEU A 78 24.017 -12.405 7.744 1.00 3.53 C ATOM 0 H LEU A 78 27.340 -10.488 4.974 1.00 23.33 H new ATOM 0 HA LEU A 78 26.775 -12.277 6.972 1.00 4.43 H new ATOM 0 HB2 LEU A 78 25.361 -10.713 5.007 1.00 31.41 H new ATOM 0 HB3 LEU A 78 24.648 -12.314 5.036 1.00 31.41 H new ATOM 0 HG LEU A 78 25.047 -10.574 7.477 1.00 65.21 H new ATOM 0 HD11 LEU A 78 22.537 -10.232 7.255 1.00 74.00 H new ATOM 0 HD12 LEU A 78 23.400 -9.627 5.821 1.00 74.00 H new ATOM 0 HD13 LEU A 78 22.564 -11.197 5.759 1.00 74.00 H new ATOM 0 HD21 LEU A 78 23.444 -12.049 8.600 1.00 3.53 H new ATOM 0 HD22 LEU A 78 23.410 -13.100 7.164 1.00 3.53 H new ATOM 0 HD23 LEU A 78 24.915 -12.914 8.095 1.00 3.53 H new ATOM 803 N ASP A 79 26.784 -13.721 3.970 1.00 62.22 N ATOM 804 CA ASP A 79 26.768 -14.992 3.240 1.00 10.22 C ATOM 805 C ASP A 79 28.054 -15.813 3.447 1.00 10.22 C ATOM 806 O ASP A 79 28.172 -16.921 2.914 1.00 10.15 O ATOM 807 CB ASP A 79 26.488 -14.735 1.742 1.00 61.23 C ATOM 808 CG ASP A 79 25.208 -15.420 1.246 1.00 5.53 C ATOM 809 OD1 ASP A 79 24.940 -16.596 1.584 1.00 41.24 O1- ATOM 810 OD2 ASP A 79 24.431 -14.769 0.515 1.00 50.30 O ATOM 0 H ASP A 79 26.883 -12.909 3.360 1.00 62.22 H new ATOM 0 HA ASP A 79 25.961 -15.599 3.649 1.00 10.22 H new ATOM 0 HB2 ASP A 79 26.408 -13.661 1.572 1.00 61.23 H new ATOM 0 HB3 ASP A 79 27.335 -15.089 1.154 1.00 61.23 H new ATOM 815 N ALA A 80 29.020 -15.300 4.216 1.00 61.10 N ATOM 816 CA ALA A 80 30.268 -15.951 4.601 1.00 72.10 C ATOM 817 C ALA A 80 30.410 -16.078 6.131 1.00 73.41 C ATOM 818 O ALA A 80 31.423 -16.603 6.608 1.00 24.42 O ATOM 819 CB ALA A 80 31.429 -15.152 3.996 1.00 51.20 C ATOM 0 H ALA A 80 28.943 -14.362 4.608 1.00 61.10 H new ATOM 0 HA ALA A 80 30.275 -16.971 4.216 1.00 72.10 H new ATOM 0 HB1 ALA A 80 32.375 -15.620 4.270 1.00 51.20 H new ATOM 0 HB2 ALA A 80 31.333 -15.137 2.910 1.00 51.20 H new ATOM 0 HB3 ALA A 80 31.405 -14.131 4.377 1.00 51.20 H new ATOM 825 N VAL A 81 29.436 -15.593 6.906 1.00 44.52 N ATOM 826 CA VAL A 81 29.444 -15.519 8.366 1.00 74.11 C ATOM 827 C VAL A 81 28.004 -15.805 8.859 1.00 4.45 C ATOM 828 O VAL A 81 27.571 -15.256 9.873 1.00 31.02 O ATOM 829 CB VAL A 81 30.017 -14.137 8.810 1.00 22.42 C ATOM 830 CG1 VAL A 81 30.297 -14.035 10.318 1.00 52.30 C ATOM 831 CG2 VAL A 81 31.360 -13.741 8.162 1.00 43.22 C ATOM 0 H VAL A 81 28.574 -15.221 6.507 1.00 44.52 H new ATOM 0 HA VAL A 81 30.096 -16.265 8.820 1.00 74.11 H new ATOM 0 HB VAL A 81 29.213 -13.477 8.486 1.00 22.42 H new ATOM 0 HG11 VAL A 81 30.693 -13.046 10.548 1.00 52.30 H new ATOM 0 HG12 VAL A 81 29.371 -14.193 10.871 1.00 52.30 H new ATOM 0 HG13 VAL A 81 31.025 -14.793 10.605 1.00 52.30 H new ATOM 0 HG21 VAL A 81 31.671 -12.766 8.537 1.00 43.22 H new ATOM 0 HG22 VAL A 81 32.117 -14.484 8.411 1.00 43.22 H new ATOM 0 HG23 VAL A 81 31.242 -13.693 7.080 1.00 43.22 H new ATOM 841 N GLU A 82 27.206 -16.599 8.134 1.00 1.21 N ATOM 842 CA GLU A 82 25.782 -16.725 8.439 1.00 3.22 C ATOM 843 C GLU A 82 25.504 -17.713 9.585 1.00 70.12 C ATOM 844 O GLU A 82 26.423 -18.224 10.226 1.00 33.34 O ATOM 845 CB GLU A 82 24.927 -17.041 7.186 1.00 50.40 C ATOM 846 CG GLU A 82 23.672 -16.149 7.258 1.00 54.12 C ATOM 847 CD GLU A 82 22.367 -16.775 6.765 1.00 43.53 C ATOM 848 OE1 GLU A 82 21.894 -17.734 7.417 1.00 11.11 O1- ATOM 849 OE2 GLU A 82 21.736 -16.211 5.839 1.00 54.22 O ATOM 0 H GLU A 82 27.521 -17.157 7.341 1.00 1.21 H new ATOM 0 HA GLU A 82 25.469 -15.742 8.791 1.00 3.22 H new ATOM 0 HB2 GLU A 82 25.490 -16.841 6.275 1.00 50.40 H new ATOM 0 HB3 GLU A 82 24.650 -18.095 7.164 1.00 50.40 H new ATOM 0 HG2 GLU A 82 23.532 -15.838 8.293 1.00 54.12 H new ATOM 0 HG3 GLU A 82 23.860 -15.247 6.676 1.00 54.12 H new ATOM 856 N GLY A 83 24.219 -17.969 9.856 1.00 2.53 N ATOM 857 CA GLY A 83 23.664 -19.169 10.475 1.00 51.30 C ATOM 858 C GLY A 83 24.018 -19.445 11.929 1.00 23.12 C ATOM 859 O GLY A 83 23.453 -20.365 12.525 1.00 24.13 O ATOM 0 H GLY A 83 23.491 -17.291 9.631 1.00 2.53 H new ATOM 0 HA2 GLY A 83 22.578 -19.113 10.399 1.00 51.30 H new ATOM 0 HA3 GLY A 83 23.981 -20.028 9.884 1.00 51.30 H new ATOM 863 N GLY A 84 24.922 -18.675 12.523 1.00 2.34 N ATOM 864 CA GLY A 84 25.465 -18.914 13.850 1.00 13.22 C ATOM 865 C GLY A 84 26.986 -18.815 13.893 1.00 63.11 C ATOM 866 O GLY A 84 27.572 -19.297 14.859 1.00 65.03 O ATOM 0 H GLY A 84 25.308 -17.842 12.079 1.00 2.34 H new ATOM 0 HA2 GLY A 84 25.039 -18.193 14.547 1.00 13.22 H new ATOM 0 HA3 GLY A 84 25.160 -19.904 14.189 1.00 13.22 H new ATOM 870 N SER A 85 27.642 -18.228 12.881 1.00 44.43 N ATOM 871 CA SER A 85 29.100 -18.085 12.803 1.00 23.15 C ATOM 872 C SER A 85 29.706 -17.129 13.858 1.00 4.22 C ATOM 873 O SER A 85 30.702 -16.460 13.563 1.00 4.54 O ATOM 874 CB SER A 85 29.453 -17.629 11.380 1.00 64.24 C ATOM 875 OG SER A 85 30.820 -17.836 11.071 1.00 45.50 O ATOM 0 H SER A 85 27.160 -17.830 12.075 1.00 44.43 H new ATOM 0 HA SER A 85 29.542 -19.055 13.031 1.00 23.15 H new ATOM 0 HB2 SER A 85 28.835 -18.171 10.664 1.00 64.24 H new ATOM 0 HB3 SER A 85 29.215 -16.571 11.271 1.00 64.24 H new ATOM 0 HG SER A 85 31.377 -17.471 11.790 1.00 45.50 H new ATOM 881 N HIS A 86 29.139 -17.016 15.063 1.00 14.24 N ATOM 882 CA HIS A 86 29.478 -16.082 16.133 1.00 63.13 C ATOM 883 C HIS A 86 29.181 -14.645 15.705 1.00 34.31 C ATOM 884 O HIS A 86 28.157 -14.077 16.077 1.00 62.32 O ATOM 885 CB HIS A 86 30.927 -16.274 16.626 1.00 23.04 C ATOM 886 CG HIS A 86 31.213 -15.463 17.859 1.00 25.34 C ATOM 887 ND1 HIS A 86 30.915 -15.822 19.154 1.00 25.15 N ATOM 888 CD2 HIS A 86 31.742 -14.201 17.887 1.00 41.42 C ATOM 889 CE1 HIS A 86 31.229 -14.787 19.949 1.00 73.44 C ATOM 890 NE2 HIS A 86 31.749 -13.784 19.222 1.00 73.13 N ATOM 0 H HIS A 86 28.368 -17.627 15.334 1.00 14.24 H new ATOM 0 HA HIS A 86 28.843 -16.300 16.992 1.00 63.13 H new ATOM 0 HB2 HIS A 86 31.102 -17.329 16.837 1.00 23.04 H new ATOM 0 HB3 HIS A 86 31.620 -15.988 15.835 1.00 23.04 H new ATOM 0 HD2 HIS A 86 32.089 -13.633 17.037 1.00 41.42 H new ATOM 0 HE1 HIS A 86 31.084 -14.764 21.019 1.00 73.44 H new ATOM 0 HE2 HIS A 86 32.085 -12.889 19.576 1.00 73.13 H new ATOM 898 N ASN A 87 30.032 -14.080 14.842 1.00 52.41 N ATOM 899 CA ASN A 87 29.936 -12.710 14.332 1.00 2.53 C ATOM 900 C ASN A 87 28.689 -12.515 13.464 1.00 33.21 C ATOM 901 O ASN A 87 28.394 -11.398 13.066 1.00 12.15 O ATOM 902 CB ASN A 87 31.189 -12.352 13.522 1.00 73.03 C ATOM 903 CG ASN A 87 32.465 -12.489 14.333 1.00 1.41 C ATOM 904 OD1 ASN A 87 33.140 -13.512 14.269 1.00 64.12 O ATOM 905 ND2 ASN A 87 32.803 -11.512 15.154 1.00 3.14 N ATOM 0 H ASN A 87 30.836 -14.584 14.466 1.00 52.41 H new ATOM 0 HA ASN A 87 29.857 -12.047 15.194 1.00 2.53 H new ATOM 0 HB2 ASN A 87 31.248 -12.998 12.646 1.00 73.03 H new ATOM 0 HB3 ASN A 87 31.102 -11.328 13.158 1.00 73.03 H new ATOM 0 HD21 ASN A 87 33.631 -11.604 15.742 1.00 3.14 H new ATOM 0 HD22 ASN A 87 32.236 -10.666 15.200 1.00 3.14 H new ATOM 912 N TYR A 88 27.954 -13.607 13.217 1.00 63.32 N ATOM 913 CA TYR A 88 26.657 -13.661 12.579 1.00 43.31 C ATOM 914 C TYR A 88 25.726 -12.587 13.134 1.00 5.14 C ATOM 915 O TYR A 88 25.044 -11.909 12.348 1.00 73.20 O ATOM 916 CB TYR A 88 26.076 -15.058 12.767 1.00 11.35 C ATOM 917 CG TYR A 88 24.663 -15.218 12.243 1.00 10.11 C ATOM 918 CD1 TYR A 88 24.287 -14.641 11.016 1.00 33.13 C ATOM 919 CD2 TYR A 88 23.709 -15.910 13.012 1.00 62.32 C ATOM 920 CE1 TYR A 88 22.966 -14.752 10.563 1.00 31.34 C ATOM 921 CE2 TYR A 88 22.406 -16.085 12.526 1.00 53.40 C ATOM 922 CZ TYR A 88 22.032 -15.517 11.288 1.00 25.21 C ATOM 923 OH TYR A 88 20.778 -15.666 10.808 1.00 42.32 O ATOM 0 H TYR A 88 28.284 -14.535 13.481 1.00 63.32 H new ATOM 0 HA TYR A 88 26.766 -13.460 11.513 1.00 43.31 H new ATOM 0 HB2 TYR A 88 26.722 -15.779 12.265 1.00 11.35 H new ATOM 0 HB3 TYR A 88 26.088 -15.305 13.829 1.00 11.35 H new ATOM 0 HD1 TYR A 88 25.018 -14.112 10.423 1.00 33.13 H new ATOM 0 HD2 TYR A 88 23.981 -16.307 13.979 1.00 62.32 H new ATOM 0 HE1 TYR A 88 22.663 -14.250 9.656 1.00 31.34 H new ATOM 0 HE2 TYR A 88 21.688 -16.654 13.098 1.00 53.40 H new ATOM 0 HH TYR A 88 20.256 -16.222 11.424 1.00 42.32 H new ATOM 933 N GLY A 89 25.659 -12.399 14.440 1.00 31.45 N ATOM 934 CA GLY A 89 24.802 -11.377 15.036 1.00 64.03 C ATOM 935 C GLY A 89 25.201 -9.957 14.642 1.00 54.20 C ATOM 936 O GLY A 89 24.318 -9.121 14.410 1.00 1.32 O ATOM 0 H GLY A 89 26.192 -12.944 15.118 1.00 31.45 H new ATOM 0 HA2 GLY A 89 23.770 -11.555 14.734 1.00 64.03 H new ATOM 0 HA3 GLY A 89 24.837 -11.470 16.121 1.00 64.03 H new ATOM 940 N GLU A 90 26.505 -9.687 14.536 1.00 13.25 N ATOM 941 CA GLU A 90 27.001 -8.363 14.190 1.00 43.33 C ATOM 942 C GLU A 90 26.675 -8.079 12.729 1.00 71.31 C ATOM 943 O GLU A 90 25.995 -7.099 12.418 1.00 45.30 O ATOM 944 CB GLU A 90 28.508 -8.188 14.469 1.00 10.43 C ATOM 945 CG GLU A 90 28.877 -8.541 15.915 1.00 72.01 C ATOM 946 CD GLU A 90 29.937 -7.631 16.542 1.00 2.52 C ATOM 947 OE1 GLU A 90 30.966 -7.299 15.898 1.00 2.24 O1- ATOM 948 OE2 GLU A 90 29.773 -7.325 17.739 1.00 71.03 O ATOM 0 H GLU A 90 27.239 -10.379 14.688 1.00 13.25 H new ATOM 0 HA GLU A 90 26.499 -7.639 14.832 1.00 43.33 H new ATOM 0 HB2 GLU A 90 29.077 -8.819 13.787 1.00 10.43 H new ATOM 0 HB3 GLU A 90 28.796 -7.157 14.264 1.00 10.43 H new ATOM 0 HG2 GLU A 90 27.975 -8.502 16.526 1.00 72.01 H new ATOM 0 HG3 GLU A 90 29.237 -9.570 15.944 1.00 72.01 H new ATOM 955 N VAL A 91 27.125 -8.968 11.840 1.00 5.32 N ATOM 956 CA VAL A 91 26.964 -8.827 10.401 1.00 74.31 C ATOM 957 C VAL A 91 25.473 -8.763 10.034 1.00 34.01 C ATOM 958 O VAL A 91 25.094 -7.967 9.169 1.00 11.11 O ATOM 959 CB VAL A 91 27.765 -9.950 9.702 1.00 50.32 C ATOM 960 CG1 VAL A 91 27.132 -11.331 9.844 1.00 32.42 C ATOM 961 CG2 VAL A 91 28.024 -9.676 8.224 1.00 53.54 C ATOM 0 H VAL A 91 27.619 -9.818 12.110 1.00 5.32 H new ATOM 0 HA VAL A 91 27.376 -7.884 10.041 1.00 74.31 H new ATOM 0 HB VAL A 91 28.718 -9.951 10.231 1.00 50.32 H new ATOM 0 HG11 VAL A 91 27.748 -12.068 9.329 1.00 32.42 H new ATOM 0 HG12 VAL A 91 27.060 -11.592 10.900 1.00 32.42 H new ATOM 0 HG13 VAL A 91 26.135 -11.321 9.404 1.00 32.42 H new ATOM 0 HG21 VAL A 91 28.590 -10.503 7.794 1.00 53.54 H new ATOM 0 HG22 VAL A 91 27.073 -9.577 7.700 1.00 53.54 H new ATOM 0 HG23 VAL A 91 28.594 -8.753 8.120 1.00 53.54 H new ATOM 971 N LYS A 92 24.619 -9.543 10.717 1.00 73.23 N ATOM 972 CA LYS A 92 23.173 -9.541 10.520 1.00 34.11 C ATOM 973 C LYS A 92 22.581 -8.197 10.899 1.00 4.41 C ATOM 974 O LYS A 92 21.852 -7.608 10.097 1.00 61.14 O ATOM 975 CB LYS A 92 22.505 -10.695 11.289 1.00 54.42 C ATOM 976 CG LYS A 92 21.007 -10.831 10.978 1.00 74.04 C ATOM 977 CD LYS A 92 20.064 -10.137 11.976 1.00 25.43 C ATOM 978 CE LYS A 92 18.755 -9.794 11.260 1.00 71.24 C ATOM 979 NZ LYS A 92 17.659 -9.435 12.180 1.00 71.30 N1+ ATOM 0 H LYS A 92 24.927 -10.202 11.432 1.00 73.23 H new ATOM 0 HA LYS A 92 22.974 -9.703 9.461 1.00 34.11 H new ATOM 0 HB2 LYS A 92 23.009 -11.629 11.042 1.00 54.42 H new ATOM 0 HB3 LYS A 92 22.636 -10.536 12.359 1.00 54.42 H new ATOM 0 HG2 LYS A 92 20.821 -10.425 9.984 1.00 74.04 H new ATOM 0 HG3 LYS A 92 20.755 -11.891 10.941 1.00 74.04 H new ATOM 0 HD2 LYS A 92 19.869 -10.789 12.827 1.00 25.43 H new ATOM 0 HD3 LYS A 92 20.528 -9.232 12.368 1.00 25.43 H new ATOM 0 HE2 LYS A 92 18.931 -8.964 10.575 1.00 71.24 H new ATOM 0 HE3 LYS A 92 18.447 -10.647 10.655 1.00 71.24 H new ATOM 0 HZ1 LYS A 92 17.001 -8.789 11.700 1.00 71.30 H new ATOM 0 HZ2 LYS A 92 17.151 -10.296 12.468 1.00 71.30 H new ATOM 0 HZ3 LYS A 92 18.052 -8.967 13.022 1.00 71.30 H new ATOM 993 N ALA A 93 22.852 -7.722 12.121 1.00 44.54 N ATOM 994 CA ALA A 93 22.266 -6.471 12.577 1.00 43.12 C ATOM 995 C ALA A 93 22.732 -5.307 11.713 1.00 32.22 C ATOM 996 O ALA A 93 21.927 -4.430 11.392 1.00 30.42 O ATOM 997 CB ALA A 93 22.604 -6.222 14.044 1.00 14.52 C ATOM 0 H ALA A 93 23.463 -8.181 12.796 1.00 44.54 H new ATOM 0 HA ALA A 93 21.183 -6.550 12.483 1.00 43.12 H new ATOM 0 HB1 ALA A 93 22.157 -5.282 14.366 1.00 14.52 H new ATOM 0 HB2 ALA A 93 22.211 -7.037 14.651 1.00 14.52 H new ATOM 0 HB3 ALA A 93 23.686 -6.169 14.164 1.00 14.52 H new ATOM 1003 N ALA A 94 24.011 -5.309 11.333 1.00 50.54 N ATOM 1004 CA ALA A 94 24.597 -4.342 10.424 1.00 42.20 C ATOM 1005 C ALA A 94 23.850 -4.337 9.088 1.00 71.20 C ATOM 1006 O ALA A 94 23.467 -3.264 8.623 1.00 2.35 O ATOM 1007 CB ALA A 94 26.075 -4.689 10.236 1.00 65.01 C ATOM 0 H ALA A 94 24.680 -6.005 11.662 1.00 50.54 H new ATOM 0 HA ALA A 94 24.513 -3.338 10.840 1.00 42.20 H new ATOM 0 HB1 ALA A 94 26.533 -3.972 9.555 1.00 65.01 H new ATOM 0 HB2 ALA A 94 26.583 -4.650 11.199 1.00 65.01 H new ATOM 0 HB3 ALA A 94 26.163 -5.692 9.820 1.00 65.01 H new ATOM 1013 N TYR A 95 23.638 -5.516 8.486 1.00 73.30 N ATOM 1014 CA TYR A 95 22.931 -5.639 7.221 1.00 63.42 C ATOM 1015 C TYR A 95 21.524 -5.064 7.341 1.00 33.02 C ATOM 1016 O TYR A 95 21.178 -4.178 6.562 1.00 25.43 O ATOM 1017 CB TYR A 95 22.909 -7.092 6.725 1.00 2.41 C ATOM 1018 CG TYR A 95 22.001 -7.313 5.522 1.00 64.24 C ATOM 1019 CD1 TYR A 95 22.418 -6.962 4.222 1.00 72.03 C ATOM 1020 CD2 TYR A 95 20.712 -7.839 5.713 1.00 22.05 C ATOM 1021 CE1 TYR A 95 21.538 -7.097 3.131 1.00 5.12 C ATOM 1022 CE2 TYR A 95 19.830 -7.982 4.631 1.00 33.42 C ATOM 1023 CZ TYR A 95 20.232 -7.594 3.335 1.00 72.22 C ATOM 1024 OH TYR A 95 19.337 -7.666 2.310 1.00 30.24 O ATOM 0 H TYR A 95 23.955 -6.406 8.869 1.00 73.30 H new ATOM 0 HA TYR A 95 23.471 -5.059 6.472 1.00 63.42 H new ATOM 0 HB2 TYR A 95 23.924 -7.393 6.464 1.00 2.41 H new ATOM 0 HB3 TYR A 95 22.584 -7.740 7.539 1.00 2.41 H new ATOM 0 HD1 TYR A 95 23.418 -6.587 4.062 1.00 72.03 H new ATOM 0 HD2 TYR A 95 20.397 -8.136 6.702 1.00 22.05 H new ATOM 0 HE1 TYR A 95 21.862 -6.821 2.138 1.00 5.12 H new ATOM 0 HE2 TYR A 95 18.843 -8.389 4.790 1.00 33.42 H new ATOM 0 HH TYR A 95 18.491 -8.035 2.640 1.00 30.24 H new ATOM 1034 N GLU A 96 20.698 -5.526 8.285 1.00 43.52 N ATOM 1035 CA GLU A 96 19.321 -5.038 8.336 1.00 25.34 C ATOM 1036 C GLU A 96 19.279 -3.531 8.582 1.00 32.21 C ATOM 1037 O GLU A 96 18.551 -2.825 7.882 1.00 72.13 O ATOM 1038 CB GLU A 96 18.480 -5.778 9.382 1.00 63.22 C ATOM 1039 CG GLU A 96 17.689 -6.934 8.753 1.00 3.11 C ATOM 1040 CD GLU A 96 16.335 -7.059 9.444 1.00 43.15 C ATOM 1041 OE1 GLU A 96 16.267 -7.771 10.467 1.00 12.45 O ATOM 1042 OE2 GLU A 96 15.394 -6.345 9.019 1.00 10.33 O1- ATOM 0 H GLU A 96 20.947 -6.211 8.998 1.00 43.52 H new ATOM 0 HA GLU A 96 18.880 -5.243 7.361 1.00 25.34 H new ATOM 0 HB2 GLU A 96 19.131 -6.165 10.166 1.00 63.22 H new ATOM 0 HB3 GLU A 96 17.790 -5.080 9.856 1.00 63.22 H new ATOM 0 HG2 GLU A 96 17.550 -6.756 7.687 1.00 3.11 H new ATOM 0 HG3 GLU A 96 18.246 -7.866 8.850 1.00 3.11 H new ATOM 1049 N ALA A 97 20.084 -3.035 9.528 1.00 31.21 N ATOM 1050 CA ALA A 97 20.144 -1.620 9.844 1.00 10.32 C ATOM 1051 C ALA A 97 20.429 -0.819 8.575 1.00 13.32 C ATOM 1052 O ALA A 97 19.653 0.075 8.242 1.00 14.42 O ATOM 1053 CB ALA A 97 21.192 -1.349 10.928 1.00 22.44 C ATOM 0 H ALA A 97 20.709 -3.611 10.092 1.00 31.21 H new ATOM 0 HA ALA A 97 19.180 -1.302 10.240 1.00 10.32 H new ATOM 0 HB1 ALA A 97 21.220 -0.282 11.149 1.00 22.44 H new ATOM 0 HB2 ALA A 97 20.932 -1.900 11.832 1.00 22.44 H new ATOM 0 HB3 ALA A 97 22.172 -1.672 10.576 1.00 22.44 H new ATOM 1059 N ALA A 98 21.507 -1.151 7.858 1.00 53.11 N ATOM 1060 CA ALA A 98 21.904 -0.461 6.638 1.00 33.13 C ATOM 1061 C ALA A 98 20.864 -0.613 5.522 1.00 2.12 C ATOM 1062 O ALA A 98 20.609 0.350 4.802 1.00 32.34 O ATOM 1063 CB ALA A 98 23.267 -0.978 6.183 1.00 54.34 C ATOM 0 H ALA A 98 22.132 -1.915 8.115 1.00 53.11 H new ATOM 0 HA ALA A 98 21.972 0.604 6.858 1.00 33.13 H new ATOM 0 HB1 ALA A 98 23.565 -0.463 5.270 1.00 54.34 H new ATOM 0 HB2 ALA A 98 24.006 -0.792 6.963 1.00 54.34 H new ATOM 0 HB3 ALA A 98 23.204 -2.049 5.991 1.00 54.34 H new ATOM 1069 N PHE A 99 20.254 -1.795 5.378 1.00 4.44 N ATOM 1070 CA PHE A 99 19.265 -2.076 4.345 1.00 2.24 C ATOM 1071 C PHE A 99 18.066 -1.144 4.502 1.00 50.33 C ATOM 1072 O PHE A 99 17.760 -0.394 3.574 1.00 65.42 O ATOM 1073 CB PHE A 99 18.843 -3.556 4.370 1.00 70.34 C ATOM 1074 CG PHE A 99 17.708 -3.872 3.412 1.00 62.13 C ATOM 1075 CD1 PHE A 99 17.977 -4.171 2.062 1.00 1.53 C ATOM 1076 CD2 PHE A 99 16.372 -3.803 3.854 1.00 30.33 C ATOM 1077 CE1 PHE A 99 16.918 -4.363 1.155 1.00 1.14 C ATOM 1078 CE2 PHE A 99 15.316 -3.999 2.949 1.00 74.34 C ATOM 1079 CZ PHE A 99 15.586 -4.264 1.596 1.00 71.14 C ATOM 0 H PHE A 99 20.440 -2.591 5.988 1.00 4.44 H new ATOM 0 HA PHE A 99 19.714 -1.889 3.369 1.00 2.24 H new ATOM 0 HB2 PHE A 99 19.704 -4.177 4.120 1.00 70.34 H new ATOM 0 HB3 PHE A 99 18.540 -3.823 5.382 1.00 70.34 H new ATOM 0 HD1 PHE A 99 18.999 -4.253 1.722 1.00 1.53 H new ATOM 0 HD2 PHE A 99 16.159 -3.599 4.893 1.00 30.33 H new ATOM 0 HE1 PHE A 99 17.128 -4.587 0.120 1.00 1.14 H new ATOM 0 HE2 PHE A 99 14.294 -3.946 3.294 1.00 74.34 H new ATOM 0 HZ PHE A 99 14.773 -4.391 0.896 1.00 71.14 H new ATOM 1089 N ASN A 100 17.388 -1.173 5.658 1.00 14.14 N ATOM 1090 CA ASN A 100 16.228 -0.322 5.868 1.00 25.41 C ATOM 1091 C ASN A 100 16.664 1.131 5.828 1.00 11.52 C ATOM 1092 O ASN A 100 15.920 1.965 5.317 1.00 71.11 O ATOM 1093 CB ASN A 100 15.564 -0.545 7.226 1.00 32.33 C ATOM 1094 CG ASN A 100 15.234 -1.985 7.565 1.00 50.32 C ATOM 1095 OD1 ASN A 100 14.519 -2.686 6.849 1.00 73.03 O ATOM 1096 ND2 ASN A 100 15.804 -2.423 8.666 1.00 44.12 N ATOM 0 H ASN A 100 17.626 -1.772 6.448 1.00 14.14 H new ATOM 0 HA ASN A 100 15.515 -0.570 5.081 1.00 25.41 H new ATOM 0 HB2 ASN A 100 16.221 -0.149 8.001 1.00 32.33 H new ATOM 0 HB3 ASN A 100 14.643 0.038 7.260 1.00 32.33 H new ATOM 0 HD21 ASN A 100 15.663 -3.388 8.964 1.00 44.12 H new ATOM 0 HD22 ASN A 100 16.387 -1.798 9.222 1.00 44.12 H new ATOM 1103 N ASN A 101 17.860 1.433 6.356 1.00 32.11 N ATOM 1104 CA ASN A 101 18.372 2.787 6.417 1.00 14.11 C ATOM 1105 C ASN A 101 18.378 3.384 5.013 1.00 32.04 C ATOM 1106 O ASN A 101 17.813 4.458 4.815 1.00 34.34 O ATOM 1107 CB ASN A 101 19.785 2.843 7.020 1.00 61.45 C ATOM 1108 CG ASN A 101 20.603 4.066 6.610 1.00 72.42 C ATOM 1109 OD1 ASN A 101 20.647 5.072 7.313 1.00 11.13 O ATOM 1110 ND2 ASN A 101 21.348 3.974 5.522 1.00 14.21 N ATOM 0 H ASN A 101 18.491 0.735 6.750 1.00 32.11 H new ATOM 0 HA ASN A 101 17.720 3.367 7.070 1.00 14.11 H new ATOM 0 HB2 ASN A 101 19.703 2.825 8.107 1.00 61.45 H new ATOM 0 HB3 ASN A 101 20.327 1.944 6.726 1.00 61.45 H new ATOM 0 HD21 ASN A 101 21.966 4.742 5.260 1.00 14.21 H new ATOM 0 HD22 ASN A 101 21.305 3.135 4.944 1.00 14.21 H new ATOM 1117 N ALA A 102 19.024 2.682 4.070 1.00 13.41 N ATOM 1118 CA ALA A 102 19.206 3.107 2.690 1.00 70.02 C ATOM 1119 C ALA A 102 17.857 3.163 1.988 1.00 10.44 C ATOM 1120 O ALA A 102 17.534 4.175 1.369 1.00 45.12 O ATOM 1121 CB ALA A 102 20.151 2.145 1.958 1.00 44.45 C ATOM 0 H ALA A 102 19.445 1.773 4.262 1.00 13.41 H new ATOM 0 HA ALA A 102 19.652 4.102 2.679 1.00 70.02 H new ATOM 0 HB1 ALA A 102 20.278 2.474 0.927 1.00 44.45 H new ATOM 0 HB2 ALA A 102 21.119 2.135 2.458 1.00 44.45 H new ATOM 0 HB3 ALA A 102 19.727 1.141 1.968 1.00 44.45 H new ATOM 1127 N PHE A 103 17.057 2.097 2.114 1.00 74.41 N ATOM 1128 CA PHE A 103 15.741 2.018 1.496 1.00 10.12 C ATOM 1129 C PHE A 103 14.931 3.239 1.895 1.00 72.34 C ATOM 1130 O PHE A 103 14.462 3.986 1.035 1.00 30.24 O ATOM 1131 CB PHE A 103 15.029 0.710 1.873 1.00 10.43 C ATOM 1132 CG PHE A 103 13.843 0.401 0.976 1.00 52.24 C ATOM 1133 CD1 PHE A 103 12.708 1.241 0.941 1.00 71.45 C ATOM 1134 CD2 PHE A 103 13.891 -0.728 0.139 1.00 21.44 C ATOM 1135 CE1 PHE A 103 11.661 0.984 0.039 1.00 22.01 C ATOM 1136 CE2 PHE A 103 12.834 -0.990 -0.745 1.00 70.22 C ATOM 1137 CZ PHE A 103 11.736 -0.122 -0.820 1.00 53.24 C ATOM 0 H PHE A 103 17.311 1.267 2.650 1.00 74.41 H new ATOM 0 HA PHE A 103 15.849 2.010 0.411 1.00 10.12 H new ATOM 0 HB2 PHE A 103 15.741 -0.113 1.821 1.00 10.43 H new ATOM 0 HB3 PHE A 103 14.689 0.772 2.907 1.00 10.43 H new ATOM 0 HD1 PHE A 103 12.644 2.086 1.611 1.00 71.45 H new ATOM 0 HD2 PHE A 103 14.741 -1.393 0.177 1.00 21.44 H new ATOM 0 HE1 PHE A 103 10.801 1.637 0.008 1.00 22.01 H new ATOM 0 HE2 PHE A 103 12.866 -1.868 -1.373 1.00 70.22 H new ATOM 0 HZ PHE A 103 10.950 -0.304 -1.538 1.00 53.24 H new ATOM 1147 N ASN A 104 14.774 3.449 3.203 1.00 42.32 N ATOM 1148 CA ASN A 104 14.019 4.574 3.704 1.00 72.35 C ATOM 1149 C ASN A 104 14.648 5.894 3.283 1.00 45.55 C ATOM 1150 O ASN A 104 13.917 6.818 2.943 1.00 25.00 O ATOM 1151 CB ASN A 104 13.830 4.534 5.220 1.00 65.22 C ATOM 1152 CG ASN A 104 12.925 5.711 5.540 1.00 61.44 C ATOM 1153 OD1 ASN A 104 11.735 5.674 5.236 1.00 73.43 O ATOM 1154 ND2 ASN A 104 13.494 6.816 5.977 1.00 63.02 N ATOM 0 H ASN A 104 15.165 2.847 3.928 1.00 42.32 H new ATOM 0 HA ASN A 104 13.029 4.498 3.255 1.00 72.35 H new ATOM 0 HB2 ASN A 104 13.379 3.593 5.536 1.00 65.22 H new ATOM 0 HB3 ASN A 104 14.785 4.619 5.738 1.00 65.22 H new ATOM 0 HD21 ASN A 104 12.944 7.670 6.070 1.00 63.02 H new ATOM 0 HD22 ASN A 104 14.484 6.817 6.222 1.00 63.02 H new ATOM 1161 N ALA A 105 15.976 6.006 3.303 1.00 4.54 N ATOM 1162 CA ALA A 105 16.660 7.260 3.042 1.00 32.21 C ATOM 1163 C ALA A 105 16.334 7.758 1.642 1.00 30.40 C ATOM 1164 O ALA A 105 15.922 8.912 1.492 1.00 33.23 O ATOM 1165 CB ALA A 105 18.168 7.096 3.204 1.00 74.24 C ATOM 0 H ALA A 105 16.603 5.226 3.501 1.00 4.54 H new ATOM 0 HA ALA A 105 16.313 7.996 3.767 1.00 32.21 H new ATOM 0 HB1 ALA A 105 18.661 8.047 3.004 1.00 74.24 H new ATOM 0 HB2 ALA A 105 18.392 6.778 4.222 1.00 74.24 H new ATOM 0 HB3 ALA A 105 18.530 6.345 2.502 1.00 74.24 H new ATOM 1171 N VAL A 106 16.511 6.885 0.650 1.00 4.51 N ATOM 1172 CA VAL A 106 16.178 7.122 -0.745 1.00 64.15 C ATOM 1173 C VAL A 106 14.677 7.430 -0.830 1.00 41.25 C ATOM 1174 O VAL A 106 14.313 8.529 -1.251 1.00 13.40 O ATOM 1175 CB VAL A 106 16.638 5.895 -1.571 1.00 12.20 C ATOM 1176 CG1 VAL A 106 16.226 5.956 -3.047 1.00 3.40 C ATOM 1177 CG2 VAL A 106 18.170 5.740 -1.533 1.00 11.22 C ATOM 0 H VAL A 106 16.906 5.958 0.808 1.00 4.51 H new ATOM 0 HA VAL A 106 16.694 7.983 -1.169 1.00 64.15 H new ATOM 0 HB VAL A 106 16.140 5.046 -1.102 1.00 12.20 H new ATOM 0 HG11 VAL A 106 16.583 5.064 -3.561 1.00 3.40 H new ATOM 0 HG12 VAL A 106 15.140 6.007 -3.120 1.00 3.40 H new ATOM 0 HG13 VAL A 106 16.663 6.841 -3.510 1.00 3.40 H new ATOM 0 HG21 VAL A 106 18.462 4.870 -2.122 1.00 11.22 H new ATOM 0 HG22 VAL A 106 18.636 6.633 -1.949 1.00 11.22 H new ATOM 0 HG23 VAL A 106 18.497 5.607 -0.502 1.00 11.22 H new ATOM 1187 N ARG A 107 13.814 6.513 -0.365 1.00 65.25 N ATOM 1188 CA ARG A 107 12.351 6.647 -0.379 1.00 52.14 C ATOM 1189 C ARG A 107 11.927 8.025 0.115 1.00 54.22 C ATOM 1190 O ARG A 107 11.254 8.752 -0.618 1.00 4.41 O ATOM 1191 CB ARG A 107 11.723 5.487 0.426 1.00 30.14 C ATOM 1192 CG ARG A 107 10.299 5.695 0.951 1.00 34.34 C ATOM 1193 CD ARG A 107 9.767 4.436 1.658 1.00 11.51 C ATOM 1194 NE ARG A 107 10.436 4.173 2.943 1.00 3.53 N ATOM 1195 CZ ARG A 107 10.440 3.015 3.618 1.00 50.44 C ATOM 1196 NH1 ARG A 107 10.015 1.890 3.062 1.00 1.13 N1+ ATOM 1197 NH2 ARG A 107 10.881 2.979 4.866 1.00 64.02 N ATOM 0 H ARG A 107 14.126 5.632 0.043 1.00 65.25 H new ATOM 0 HA ARG A 107 11.979 6.572 -1.401 1.00 52.14 H new ATOM 0 HB2 ARG A 107 11.725 4.598 -0.204 1.00 30.14 H new ATOM 0 HB3 ARG A 107 12.370 5.276 1.277 1.00 30.14 H new ATOM 0 HG2 ARG A 107 10.285 6.536 1.645 1.00 34.34 H new ATOM 0 HG3 ARG A 107 9.639 5.954 0.123 1.00 34.34 H new ATOM 0 HD2 ARG A 107 8.696 4.546 1.828 1.00 11.51 H new ATOM 0 HD3 ARG A 107 9.899 3.575 1.003 1.00 11.51 H new ATOM 0 HE ARG A 107 10.948 4.950 3.361 1.00 3.53 H new ATOM 0 HH11 ARG A 107 9.675 1.893 2.100 1.00 1.13 H new ATOM 0 HH12 ARG A 107 10.028 1.021 3.596 1.00 1.13 H new ATOM 0 HH21 ARG A 107 11.217 3.832 5.313 1.00 64.02 H new ATOM 0 HH22 ARG A 107 10.884 2.098 5.380 1.00 64.02 H new ATOM 1211 N ASN A 108 12.319 8.392 1.339 1.00 33.12 N ATOM 1212 CA ASN A 108 11.975 9.653 1.963 1.00 25.10 C ATOM 1213 C ASN A 108 12.469 10.787 1.087 1.00 64.21 C ATOM 1214 O ASN A 108 11.671 11.630 0.707 1.00 51.21 O ATOM 1215 CB ASN A 108 12.566 9.809 3.373 1.00 70.13 C ATOM 1216 CG ASN A 108 11.682 9.271 4.487 1.00 3.31 C ATOM 1217 OD1 ASN A 108 10.596 8.742 4.273 1.00 72.45 O ATOM 1218 ND2 ASN A 108 12.114 9.423 5.724 1.00 45.31 N ATOM 0 H ASN A 108 12.899 7.797 1.931 1.00 33.12 H new ATOM 0 HA ASN A 108 10.890 9.677 2.067 1.00 25.10 H new ATOM 0 HB2 ASN A 108 13.528 9.297 3.409 1.00 70.13 H new ATOM 0 HB3 ASN A 108 12.760 10.866 3.558 1.00 70.13 H new ATOM 0 HD21 ASN A 108 11.545 9.100 6.506 1.00 45.31 H new ATOM 0 HD22 ASN A 108 13.017 9.863 5.898 1.00 45.31 H new ATOM 1225 N LYS A 109 13.767 10.864 0.777 1.00 53.35 N ATOM 1226 CA LYS A 109 14.296 12.057 0.114 1.00 10.31 C ATOM 1227 C LYS A 109 13.633 12.280 -1.244 1.00 30.40 C ATOM 1228 O LYS A 109 13.289 13.416 -1.572 1.00 12.34 O ATOM 1229 CB LYS A 109 15.821 11.971 -0.021 1.00 54.32 C ATOM 1230 CG LYS A 109 16.478 13.355 0.122 1.00 5.40 C ATOM 1231 CD LYS A 109 17.344 13.423 1.390 1.00 34.40 C ATOM 1232 CE LYS A 109 16.559 13.482 2.706 1.00 25.01 C ATOM 1233 NZ LYS A 109 17.444 13.268 3.873 1.00 23.31 N1+ ATOM 0 H LYS A 109 14.454 10.135 0.969 1.00 53.35 H new ATOM 0 HA LYS A 109 14.059 12.919 0.737 1.00 10.31 H new ATOM 0 HB2 LYS A 109 16.217 11.298 0.740 1.00 54.32 H new ATOM 0 HB3 LYS A 109 16.078 11.543 -0.990 1.00 54.32 H new ATOM 0 HG2 LYS A 109 17.092 13.563 -0.754 1.00 5.40 H new ATOM 0 HG3 LYS A 109 15.708 14.125 0.161 1.00 5.40 H new ATOM 0 HD2 LYS A 109 17.998 12.551 1.413 1.00 34.40 H new ATOM 0 HD3 LYS A 109 17.986 14.302 1.327 1.00 34.40 H new ATOM 0 HE2 LYS A 109 16.066 14.450 2.794 1.00 25.01 H new ATOM 0 HE3 LYS A 109 15.775 12.725 2.698 1.00 25.01 H new ATOM 0 HZ1 LYS A 109 16.883 13.314 4.747 1.00 23.31 H new ATOM 0 HZ2 LYS A 109 17.895 12.334 3.800 1.00 23.31 H new ATOM 0 HZ3 LYS A 109 18.177 14.006 3.893 1.00 23.31 H new ATOM 1247 N TYR A 110 13.406 11.212 -2.007 1.00 71.22 N ATOM 1248 CA TYR A 110 12.759 11.289 -3.305 1.00 3.40 C ATOM 1249 C TYR A 110 11.316 11.766 -3.117 1.00 34.24 C ATOM 1250 O TYR A 110 10.892 12.719 -3.776 1.00 62.43 O ATOM 1251 CB TYR A 110 12.827 9.933 -4.026 1.00 65.24 C ATOM 1252 CG TYR A 110 14.166 9.569 -4.664 1.00 74.44 C ATOM 1253 CD1 TYR A 110 15.386 9.660 -3.957 1.00 3.31 C ATOM 1254 CD2 TYR A 110 14.184 9.068 -5.981 1.00 32.02 C ATOM 1255 CE1 TYR A 110 16.591 9.235 -4.543 1.00 14.53 C ATOM 1256 CE2 TYR A 110 15.381 8.620 -6.567 1.00 10.14 C ATOM 1257 CZ TYR A 110 16.588 8.682 -5.842 1.00 24.22 C ATOM 1258 OH TYR A 110 17.741 8.189 -6.373 1.00 11.52 O ATOM 0 H TYR A 110 13.670 10.265 -1.735 1.00 71.22 H new ATOM 0 HA TYR A 110 13.281 12.008 -3.936 1.00 3.40 H new ATOM 0 HB2 TYR A 110 12.566 9.153 -3.311 1.00 65.24 H new ATOM 0 HB3 TYR A 110 12.064 9.921 -4.804 1.00 65.24 H new ATOM 0 HD1 TYR A 110 15.393 10.061 -2.954 1.00 3.31 H new ATOM 0 HD2 TYR A 110 13.266 9.028 -6.548 1.00 32.02 H new ATOM 0 HE1 TYR A 110 17.519 9.332 -3.999 1.00 14.53 H new ATOM 0 HE2 TYR A 110 15.376 8.228 -7.573 1.00 10.14 H new ATOM 0 HH TYR A 110 17.565 7.844 -7.273 1.00 11.52 H new ATOM 1268 N VAL A 111 10.540 11.156 -2.209 1.00 32.02 N ATOM 1269 CA VAL A 111 9.155 11.580 -2.008 1.00 34.33 C ATOM 1270 C VAL A 111 9.072 13.013 -1.477 1.00 25.11 C ATOM 1271 O VAL A 111 8.182 13.758 -1.878 1.00 4.14 O ATOM 1272 CB VAL A 111 8.356 10.577 -1.163 1.00 32.01 C ATOM 1273 CG1 VAL A 111 8.632 10.543 0.342 1.00 41.45 C ATOM 1274 CG2 VAL A 111 6.885 10.928 -1.328 1.00 62.34 C ATOM 0 H VAL A 111 10.843 10.384 -1.616 1.00 32.02 H new ATOM 0 HA VAL A 111 8.675 11.589 -2.987 1.00 34.33 H new ATOM 0 HB VAL A 111 8.659 9.597 -1.532 1.00 32.01 H new ATOM 0 HG11 VAL A 111 7.998 9.790 0.811 1.00 41.45 H new ATOM 0 HG12 VAL A 111 9.679 10.295 0.514 1.00 41.45 H new ATOM 0 HG13 VAL A 111 8.415 11.520 0.774 1.00 41.45 H new ATOM 0 HG21 VAL A 111 6.278 10.238 -0.742 1.00 62.34 H new ATOM 0 HG22 VAL A 111 6.713 11.947 -0.981 1.00 62.34 H new ATOM 0 HG23 VAL A 111 6.608 10.851 -2.380 1.00 62.34 H new ATOM 1284 N GLN A 112 10.010 13.417 -0.623 1.00 51.33 N ATOM 1285 CA GLN A 112 10.135 14.762 -0.079 1.00 4.30 C ATOM 1286 C GLN A 112 10.332 15.757 -1.214 1.00 65.13 C ATOM 1287 O GLN A 112 9.576 16.719 -1.325 1.00 51.41 O ATOM 1288 CB GLN A 112 11.287 14.805 0.933 1.00 45.55 C ATOM 1289 CG GLN A 112 10.977 14.032 2.223 1.00 72.01 C ATOM 1290 CD GLN A 112 10.451 14.924 3.323 1.00 11.23 C ATOM 1291 OE1 GLN A 112 11.141 15.110 4.317 1.00 54.23 O ATOM 1292 NE2 GLN A 112 9.248 15.456 3.201 1.00 12.22 N ATOM 0 H GLN A 112 10.734 12.786 -0.278 1.00 51.33 H new ATOM 0 HA GLN A 112 9.223 15.040 0.449 1.00 4.30 H new ATOM 0 HB2 GLN A 112 12.184 14.390 0.473 1.00 45.55 H new ATOM 0 HB3 GLN A 112 11.507 15.843 1.181 1.00 45.55 H new ATOM 0 HG2 GLN A 112 10.244 13.255 2.009 1.00 72.01 H new ATOM 0 HG3 GLN A 112 11.881 13.531 2.568 1.00 72.01 H new ATOM 0 HE21 GLN A 112 8.697 15.283 2.361 1.00 12.22 H new ATOM 0 HE22 GLN A 112 8.871 16.040 3.947 1.00 12.22 H new ATOM 1301 N ARG A 113 11.313 15.522 -2.087 1.00 21.42 N ATOM 1302 CA ARG A 113 11.538 16.370 -3.253 1.00 42.12 C ATOM 1303 C ARG A 113 10.300 16.390 -4.158 1.00 44.52 C ATOM 1304 O ARG A 113 9.933 17.451 -4.663 1.00 43.43 O ATOM 1305 CB ARG A 113 12.830 15.919 -3.962 1.00 74.24 C ATOM 1306 CG ARG A 113 14.073 16.326 -3.147 1.00 25.41 C ATOM 1307 CD ARG A 113 15.402 16.038 -3.868 1.00 45.31 C ATOM 1308 NE ARG A 113 15.550 16.816 -5.109 1.00 44.22 N ATOM 1309 CZ ARG A 113 15.609 18.147 -5.233 1.00 30.00 C ATOM 1310 NH1 ARG A 113 15.781 18.939 -4.176 1.00 51.54 N1+ ATOM 1311 NH2 ARG A 113 15.474 18.690 -6.432 1.00 50.42 N ATOM 0 H ARG A 113 11.968 14.744 -2.005 1.00 21.42 H new ATOM 0 HA ARG A 113 11.686 17.407 -2.951 1.00 42.12 H new ATOM 0 HB2 ARG A 113 12.817 14.838 -4.098 1.00 74.24 H new ATOM 0 HB3 ARG A 113 12.879 16.365 -4.956 1.00 74.24 H new ATOM 0 HG2 ARG A 113 14.016 17.390 -2.919 1.00 25.41 H new ATOM 0 HG3 ARG A 113 14.063 15.795 -2.195 1.00 25.41 H new ATOM 0 HD2 ARG A 113 16.232 16.266 -3.199 1.00 45.31 H new ATOM 0 HD3 ARG A 113 15.463 14.975 -4.100 1.00 45.31 H new ATOM 0 HE ARG A 113 15.615 16.279 -5.974 1.00 44.22 H new ATOM 0 HH11 ARG A 113 15.871 18.534 -3.244 1.00 51.54 H new ATOM 0 HH12 ARG A 113 15.822 19.951 -4.298 1.00 51.54 H new ATOM 0 HH21 ARG A 113 15.327 18.095 -7.248 1.00 50.42 H new ATOM 0 HH22 ARG A 113 15.517 19.703 -6.541 1.00 50.42 H new ATOM 1325 N PHE A 114 9.617 15.257 -4.345 1.00 42.35 N ATOM 1326 CA PHE A 114 8.373 15.185 -5.106 1.00 3.14 C ATOM 1327 C PHE A 114 7.264 16.034 -4.465 1.00 71.22 C ATOM 1328 O PHE A 114 6.757 16.940 -5.115 1.00 30.11 O ATOM 1329 CB PHE A 114 7.966 13.716 -5.317 1.00 61.03 C ATOM 1330 CG PHE A 114 6.610 13.499 -5.971 1.00 61.25 C ATOM 1331 CD1 PHE A 114 6.240 14.229 -7.118 1.00 22.32 C ATOM 1332 CD2 PHE A 114 5.720 12.540 -5.446 1.00 73.24 C ATOM 1333 CE1 PHE A 114 4.976 14.037 -7.703 1.00 65.01 C ATOM 1334 CE2 PHE A 114 4.454 12.353 -6.034 1.00 32.10 C ATOM 1335 CZ PHE A 114 4.078 13.109 -7.155 1.00 51.52 C ATOM 0 H PHE A 114 9.917 14.358 -3.968 1.00 42.35 H new ATOM 0 HA PHE A 114 8.538 15.619 -6.092 1.00 3.14 H new ATOM 0 HB2 PHE A 114 8.727 13.231 -5.929 1.00 61.03 H new ATOM 0 HB3 PHE A 114 7.968 13.214 -4.349 1.00 61.03 H new ATOM 0 HD1 PHE A 114 6.930 14.939 -7.550 1.00 22.32 H new ATOM 0 HD2 PHE A 114 6.010 11.947 -4.591 1.00 73.24 H new ATOM 0 HE1 PHE A 114 4.695 14.606 -8.577 1.00 65.01 H new ATOM 0 HE2 PHE A 114 3.771 11.626 -5.621 1.00 32.10 H new ATOM 0 HZ PHE A 114 3.100 12.977 -7.594 1.00 51.52 H new ATOM 1345 N GLN A 115 6.865 15.772 -3.214 1.00 62.35 N ATOM 1346 CA GLN A 115 5.788 16.510 -2.553 1.00 41.22 C ATOM 1347 C GLN A 115 6.115 17.985 -2.414 1.00 10.34 C ATOM 1348 O GLN A 115 5.195 18.785 -2.500 1.00 65.33 O ATOM 1349 CB GLN A 115 5.367 15.873 -1.216 1.00 5.50 C ATOM 1350 CG GLN A 115 6.368 15.987 -0.063 1.00 11.40 C ATOM 1351 CD GLN A 115 6.233 14.874 0.978 1.00 42.32 C ATOM 1352 OE1 GLN A 115 7.226 14.286 1.397 1.00 63.21 O ATOM 1353 NE2 GLN A 115 5.031 14.533 1.407 1.00 45.11 N ATOM 0 H GLN A 115 7.281 15.043 -2.634 1.00 62.35 H new ATOM 0 HA GLN A 115 4.918 16.440 -3.205 1.00 41.22 H new ATOM 0 HB2 GLN A 115 4.429 16.329 -0.900 1.00 5.50 H new ATOM 0 HB3 GLN A 115 5.165 14.816 -1.390 1.00 5.50 H new ATOM 0 HG2 GLN A 115 7.380 15.973 -0.469 1.00 11.40 H new ATOM 0 HG3 GLN A 115 6.235 16.951 0.429 1.00 11.40 H new ATOM 0 HE21 GLN A 115 4.207 15.023 1.058 1.00 45.11 H new ATOM 0 HE22 GLN A 115 4.927 13.780 2.087 1.00 45.11 H new