USER MOD reduce.3.24.130724 H: found=0, std=0, add=567, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 568 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 83 ASN : amide:sc= -0.315 X(o=-0.32,f=0.013) USER MOD Set 1.2: A 84 HIS : no HD1:sc= 0 X(o=-0.32,f=-0.32) USER MOD Set 2.1: A 47 THR OG1 : rot 180:sc= 0.596 USER MOD Set 2.2: A 50 THR OG1 : rot 71:sc= 0.898 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0728) USER MOD Single : A 32 GLN : amide:sc= -0.317 X(o=-0.32,f=-0.17) USER MOD Single : A 38 GLN : amide:sc= -0.213 X(o=-0.21,f=-0.15) USER MOD Single : A 39 GLN : amide:sc= -0.0194 X(o=-0.019,f=-0.26) USER MOD Single : A 42 SER OG : rot -49:sc= 0.223 USER MOD Single : A 43 THR OG1 : rot -130:sc= -1.77 USER MOD Single : A 45 ASN : amide:sc= -0.111 X(o=-0.11,f=-0.34) USER MOD Single : A 54 GLN : amide:sc= -0.309 X(o=-0.31,f=0) USER MOD Single : A 55 GLN : amide:sc= -0.201 X(o=-0.2,f=-0.039) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 67:sc= 0.604 USER MOD Single : A 66 THR OG1 : rot -59:sc= 1.27 USER MOD Single : A 68 GLN : amide:sc= 0.0441 K(o=0.044,f=-1.6) USER MOD Single : A 70 HIS : no HD1:sc= -0.497 K(o=-0.5,f=-4.1!) USER MOD Single : A 71 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 77 GLN : amide:sc= -0.0305 X(o=-0.031,f=-0.11) USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD Single : A 93 THR OG1 : rot -114:sc= 0.396 USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 97 THR OG1 : rot 180:sc= -0.349 USER MOD ----------------------------------------------------------------- ATOM 353 N LEU A 24 -6.735 -6.486 -7.997 1.00 70.13 N ATOM 354 CA LEU A 24 -6.287 -6.526 -6.579 1.00 15.42 C ATOM 355 C LEU A 24 -4.832 -7.041 -6.501 1.00 54.23 C ATOM 356 O LEU A 24 -4.524 -8.043 -7.142 1.00 53.50 O ATOM 357 CB LEU A 24 -7.273 -7.432 -5.753 1.00 23.13 C ATOM 358 CG LEU A 24 -7.118 -7.463 -4.172 1.00 54.24 C ATOM 359 CD1 LEU A 24 -8.446 -7.864 -3.487 1.00 23.24 C ATOM 360 CD2 LEU A 24 -5.985 -8.412 -3.694 1.00 25.41 C ATOM 0 HA LEU A 24 -6.302 -5.524 -6.150 1.00 15.42 H new ATOM 0 HB2 LEU A 24 -8.290 -7.112 -5.982 1.00 23.13 H new ATOM 0 HB3 LEU A 24 -7.171 -8.454 -6.118 1.00 23.13 H new ATOM 0 HG LEU A 24 -6.848 -6.448 -3.880 1.00 54.24 H new ATOM 0 HD11 LEU A 24 -8.308 -7.876 -2.406 1.00 23.24 H new ATOM 0 HD12 LEU A 24 -9.221 -7.143 -3.746 1.00 23.24 H new ATOM 0 HD13 LEU A 24 -8.745 -8.856 -3.826 1.00 23.24 H new ATOM 0 HD21 LEU A 24 -5.928 -8.391 -2.606 1.00 25.41 H new ATOM 0 HD22 LEU A 24 -6.197 -9.428 -4.026 1.00 25.41 H new ATOM 0 HD23 LEU A 24 -5.034 -8.084 -4.114 1.00 25.41 H new ATOM 372 N PRO A 25 -3.919 -6.357 -5.724 1.00 3.20 N ATOM 373 CA PRO A 25 -2.474 -6.709 -5.682 1.00 15.23 C ATOM 374 C PRO A 25 -2.239 -8.180 -5.245 1.00 10.44 C ATOM 375 O PRO A 25 -2.640 -8.586 -4.146 1.00 65.24 O ATOM 376 CB PRO A 25 -1.887 -5.688 -4.661 1.00 54.21 C ATOM 377 CG PRO A 25 -3.057 -5.197 -3.866 1.00 73.12 C ATOM 378 CD PRO A 25 -4.216 -5.199 -4.830 1.00 44.30 C ATOM 0 HA PRO A 25 -1.997 -6.649 -6.660 1.00 15.23 H new ATOM 0 HB2 PRO A 25 -1.145 -6.160 -4.017 1.00 54.21 H new ATOM 0 HB3 PRO A 25 -1.387 -4.865 -5.172 1.00 54.21 H new ATOM 0 HG2 PRO A 25 -3.253 -5.845 -3.012 1.00 73.12 H new ATOM 0 HG3 PRO A 25 -2.874 -4.197 -3.472 1.00 73.12 H new ATOM 0 HD2 PRO A 25 -5.168 -5.323 -4.314 1.00 44.30 H new ATOM 0 HD3 PRO A 25 -4.276 -4.265 -5.389 1.00 44.30 H new ATOM 386 N GLN A 26 -1.578 -8.964 -6.119 1.00 23.25 N ATOM 387 CA GLN A 26 -1.407 -10.422 -5.929 1.00 65.11 C ATOM 388 C GLN A 26 0.076 -10.732 -5.683 1.00 1.14 C ATOM 389 O GLN A 26 0.862 -10.867 -6.636 1.00 24.32 O ATOM 390 CB GLN A 26 -1.956 -11.225 -7.156 1.00 40.32 C ATOM 391 CG GLN A 26 -3.433 -10.949 -7.490 1.00 4.01 C ATOM 392 CD GLN A 26 -3.985 -11.817 -8.621 1.00 1.43 C ATOM 393 OE1 GLN A 26 -4.554 -12.886 -8.386 1.00 43.54 O ATOM 394 NE2 GLN A 26 -3.797 -11.381 -9.856 1.00 74.32 N ATOM 0 H GLN A 26 -1.149 -8.609 -6.973 1.00 23.25 H new ATOM 0 HA GLN A 26 -1.985 -10.734 -5.060 1.00 65.11 H new ATOM 0 HB2 GLN A 26 -1.349 -10.989 -8.030 1.00 40.32 H new ATOM 0 HB3 GLN A 26 -1.834 -12.290 -6.961 1.00 40.32 H new ATOM 0 HG2 GLN A 26 -4.034 -11.110 -6.595 1.00 4.01 H new ATOM 0 HG3 GLN A 26 -3.544 -9.900 -7.763 1.00 4.01 H new ATOM 0 HE21 GLN A 26 -3.323 -10.492 -10.016 1.00 74.32 H new ATOM 0 HE22 GLN A 26 -4.126 -11.934 -10.648 1.00 74.32 H new ATOM 403 N GLY A 27 0.449 -10.805 -4.397 1.00 31.41 N ATOM 404 CA GLY A 27 1.832 -11.022 -3.976 1.00 21.34 C ATOM 405 C GLY A 27 2.136 -10.285 -2.680 1.00 51.41 C ATOM 406 O GLY A 27 1.397 -9.372 -2.305 1.00 3.13 O ATOM 0 H GLY A 27 -0.206 -10.714 -3.620 1.00 31.41 H new ATOM 0 HA2 GLY A 27 2.010 -12.089 -3.841 1.00 21.34 H new ATOM 0 HA3 GLY A 27 2.510 -10.682 -4.758 1.00 21.34 H new ATOM 410 N ASP A 28 3.236 -10.661 -2.012 1.00 13.12 N ATOM 411 CA ASP A 28 3.606 -10.126 -0.686 1.00 41.31 C ATOM 412 C ASP A 28 4.137 -8.684 -0.786 1.00 24.25 C ATOM 413 O ASP A 28 3.827 -7.849 0.072 1.00 13.01 O ATOM 414 CB ASP A 28 4.656 -11.053 -0.027 1.00 22.33 C ATOM 415 CG ASP A 28 5.126 -10.568 1.357 1.00 52.42 C ATOM 416 OD1 ASP A 28 4.318 -10.585 2.314 1.00 1.20 O ATOM 417 OD2 ASP A 28 6.304 -10.180 1.504 1.00 45.23 O1- ATOM 0 H ASP A 28 3.899 -11.347 -2.374 1.00 13.12 H new ATOM 0 HA ASP A 28 2.711 -10.097 -0.064 1.00 41.31 H new ATOM 0 HB2 ASP A 28 4.234 -12.053 0.072 1.00 22.33 H new ATOM 0 HB3 ASP A 28 5.520 -11.135 -0.686 1.00 22.33 H new ATOM 422 N ILE A 29 4.934 -8.397 -1.838 1.00 45.12 N ATOM 423 CA ILE A 29 5.474 -7.041 -2.069 1.00 72.23 C ATOM 424 C ILE A 29 4.335 -6.109 -2.516 1.00 33.44 C ATOM 425 O ILE A 29 4.238 -4.974 -2.056 1.00 40.41 O ATOM 426 CB ILE A 29 6.625 -7.015 -3.144 1.00 73.14 C ATOM 427 CG1 ILE A 29 7.704 -8.099 -2.856 1.00 61.55 C ATOM 428 CG2 ILE A 29 7.284 -5.615 -3.217 1.00 44.52 C ATOM 429 CD1 ILE A 29 8.464 -7.943 -1.545 1.00 22.02 C ATOM 0 H ILE A 29 5.216 -9.084 -2.538 1.00 45.12 H new ATOM 0 HA ILE A 29 5.906 -6.701 -1.128 1.00 72.23 H new ATOM 0 HB ILE A 29 6.169 -7.239 -4.108 1.00 73.14 H new ATOM 0 HG12 ILE A 29 7.221 -9.076 -2.861 1.00 61.55 H new ATOM 0 HG13 ILE A 29 8.424 -8.095 -3.675 1.00 61.55 H new ATOM 0 HG21 ILE A 29 8.075 -5.624 -3.967 1.00 44.52 H new ATOM 0 HG22 ILE A 29 6.533 -4.873 -3.491 1.00 44.52 H new ATOM 0 HG23 ILE A 29 7.708 -5.361 -2.245 1.00 44.52 H new ATOM 0 HD11 ILE A 29 9.189 -8.751 -1.447 1.00 22.02 H new ATOM 0 HD12 ILE A 29 8.984 -6.985 -1.538 1.00 22.02 H new ATOM 0 HD13 ILE A 29 7.763 -7.981 -0.711 1.00 22.02 H new ATOM 441 N GLU A 30 3.456 -6.634 -3.384 1.00 34.21 N ATOM 442 CA GLU A 30 2.284 -5.906 -3.891 1.00 13.43 C ATOM 443 C GLU A 30 1.318 -5.562 -2.729 1.00 61.33 C ATOM 444 O GLU A 30 0.715 -4.495 -2.710 1.00 22.24 O ATOM 445 CB GLU A 30 1.569 -6.767 -4.970 1.00 74.55 C ATOM 446 CG GLU A 30 2.326 -6.951 -6.315 1.00 75.30 C ATOM 447 CD GLU A 30 3.688 -7.668 -6.197 1.00 21.25 C ATOM 448 OE1 GLU A 30 3.733 -8.777 -5.621 1.00 53.31 O ATOM 449 OE2 GLU A 30 4.714 -7.137 -6.673 1.00 11.23 O1- ATOM 0 H GLU A 30 3.540 -7.580 -3.755 1.00 34.21 H new ATOM 0 HA GLU A 30 2.608 -4.969 -4.345 1.00 13.43 H new ATOM 0 HB2 GLU A 30 1.376 -7.753 -4.548 1.00 74.55 H new ATOM 0 HB3 GLU A 30 0.600 -6.315 -5.182 1.00 74.55 H new ATOM 0 HG2 GLU A 30 1.692 -7.515 -6.999 1.00 75.30 H new ATOM 0 HG3 GLU A 30 2.485 -5.970 -6.764 1.00 75.30 H new ATOM 456 N LYS A 31 1.222 -6.491 -1.756 1.00 42.42 N ATOM 457 CA LYS A 31 0.395 -6.341 -0.537 1.00 20.43 C ATOM 458 C LYS A 31 1.010 -5.276 0.395 1.00 72.31 C ATOM 459 O LYS A 31 0.288 -4.472 0.996 1.00 64.23 O ATOM 460 CB LYS A 31 0.272 -7.742 0.157 1.00 51.54 C ATOM 461 CG LYS A 31 -0.540 -7.828 1.483 1.00 73.43 C ATOM 462 CD LYS A 31 0.325 -7.590 2.745 1.00 15.44 C ATOM 463 CE LYS A 31 -0.466 -7.761 4.047 1.00 1.21 C ATOM 464 NZ LYS A 31 -1.637 -6.844 4.117 1.00 24.03 N1+ ATOM 0 H LYS A 31 1.723 -7.379 -1.794 1.00 42.42 H new ATOM 0 HA LYS A 31 -0.606 -5.994 -0.791 1.00 20.43 H new ATOM 0 HB2 LYS A 31 -0.179 -8.431 -0.557 1.00 51.54 H new ATOM 0 HB3 LYS A 31 1.280 -8.106 0.357 1.00 51.54 H new ATOM 0 HG2 LYS A 31 -1.344 -7.092 1.457 1.00 73.43 H new ATOM 0 HG3 LYS A 31 -1.008 -8.810 1.551 1.00 73.43 H new ATOM 0 HD2 LYS A 31 1.165 -8.285 2.741 1.00 15.44 H new ATOM 0 HD3 LYS A 31 0.744 -6.584 2.709 1.00 15.44 H new ATOM 0 HE2 LYS A 31 -0.809 -8.792 4.129 1.00 1.21 H new ATOM 0 HE3 LYS A 31 0.191 -7.575 4.897 1.00 1.21 H new ATOM 0 HZ1 LYS A 31 -2.072 -6.908 5.059 1.00 24.03 H new ATOM 0 HZ2 LYS A 31 -1.324 -5.867 3.946 1.00 24.03 H new ATOM 0 HZ3 LYS A 31 -2.334 -7.115 3.394 1.00 24.03 H new ATOM 478 N GLN A 32 2.350 -5.284 0.495 1.00 51.34 N ATOM 479 CA GLN A 32 3.116 -4.337 1.329 1.00 62.33 C ATOM 480 C GLN A 32 2.892 -2.890 0.860 1.00 21.14 C ATOM 481 O GLN A 32 2.498 -2.023 1.651 1.00 14.51 O ATOM 482 CB GLN A 32 4.627 -4.705 1.262 1.00 61.30 C ATOM 483 CG GLN A 32 5.586 -3.785 2.056 1.00 31.30 C ATOM 484 CD GLN A 32 5.331 -3.731 3.568 1.00 61.40 C ATOM 485 OE1 GLN A 32 5.576 -2.711 4.208 1.00 73.41 O ATOM 486 NE2 GLN A 32 4.852 -4.823 4.160 1.00 35.14 N ATOM 0 H GLN A 32 2.938 -5.952 -0.004 1.00 51.34 H new ATOM 0 HA GLN A 32 2.770 -4.408 2.360 1.00 62.33 H new ATOM 0 HB2 GLN A 32 4.749 -5.725 1.627 1.00 61.30 H new ATOM 0 HB3 GLN A 32 4.935 -4.702 0.216 1.00 61.30 H new ATOM 0 HG2 GLN A 32 6.609 -4.120 1.887 1.00 31.30 H new ATOM 0 HG3 GLN A 32 5.511 -2.775 1.654 1.00 31.30 H new ATOM 0 HE21 GLN A 32 4.656 -5.658 3.608 1.00 35.14 H new ATOM 0 HE22 GLN A 32 4.681 -4.825 5.166 1.00 35.14 H new ATOM 495 N VAL A 33 3.118 -2.669 -0.444 1.00 55.22 N ATOM 496 CA VAL A 33 2.975 -1.355 -1.081 1.00 63.40 C ATOM 497 C VAL A 33 1.499 -0.899 -1.062 1.00 62.45 C ATOM 498 O VAL A 33 1.216 0.291 -0.931 1.00 21.44 O ATOM 499 CB VAL A 33 3.525 -1.412 -2.552 1.00 20.12 C ATOM 500 CG1 VAL A 33 3.391 -0.066 -3.293 1.00 14.22 C ATOM 501 CG2 VAL A 33 4.991 -1.890 -2.568 1.00 32.25 C ATOM 0 H VAL A 33 3.407 -3.404 -1.089 1.00 55.22 H new ATOM 0 HA VAL A 33 3.558 -0.625 -0.519 1.00 63.40 H new ATOM 0 HB VAL A 33 2.907 -2.133 -3.088 1.00 20.12 H new ATOM 0 HG11 VAL A 33 3.787 -0.166 -4.304 1.00 14.22 H new ATOM 0 HG12 VAL A 33 2.340 0.219 -3.342 1.00 14.22 H new ATOM 0 HG13 VAL A 33 3.951 0.701 -2.758 1.00 14.22 H new ATOM 0 HG21 VAL A 33 5.352 -1.922 -3.596 1.00 32.25 H new ATOM 0 HG22 VAL A 33 5.605 -1.200 -1.989 1.00 32.25 H new ATOM 0 HG23 VAL A 33 5.054 -2.886 -2.130 1.00 32.25 H new ATOM 511 N ALA A 34 0.572 -1.874 -1.146 1.00 42.41 N ATOM 512 CA ALA A 34 -0.872 -1.612 -1.111 1.00 41.32 C ATOM 513 C ALA A 34 -1.309 -1.008 0.230 1.00 23.24 C ATOM 514 O ALA A 34 -2.012 0.005 0.260 1.00 71.30 O ATOM 515 CB ALA A 34 -1.652 -2.889 -1.402 1.00 32.45 C ATOM 0 H ALA A 34 0.808 -2.862 -1.240 1.00 42.41 H new ATOM 0 HA ALA A 34 -1.092 -0.879 -1.887 1.00 41.32 H new ATOM 0 HB1 ALA A 34 -2.721 -2.677 -1.372 1.00 32.45 H new ATOM 0 HB2 ALA A 34 -1.383 -3.262 -2.390 1.00 32.45 H new ATOM 0 HB3 ALA A 34 -1.410 -3.642 -0.652 1.00 32.45 H new ATOM 521 N ALA A 35 -0.848 -1.617 1.333 1.00 65.11 N ATOM 522 CA ALA A 35 -1.165 -1.154 2.696 1.00 53.42 C ATOM 523 C ALA A 35 -0.690 0.293 2.917 1.00 23.11 C ATOM 524 O ALA A 35 -1.389 1.103 3.534 1.00 22.43 O ATOM 525 CB ALA A 35 -0.529 -2.091 3.723 1.00 13.22 C ATOM 0 H ALA A 35 -0.247 -2.441 1.308 1.00 65.11 H new ATOM 0 HA ALA A 35 -2.248 -1.169 2.822 1.00 53.42 H new ATOM 0 HB1 ALA A 35 -0.767 -1.744 4.729 1.00 13.22 H new ATOM 0 HB2 ALA A 35 -0.919 -3.100 3.586 1.00 13.22 H new ATOM 0 HB3 ALA A 35 0.553 -2.099 3.588 1.00 13.22 H new ATOM 531 N LEU A 36 0.486 0.600 2.350 1.00 15.54 N ATOM 532 CA LEU A 36 1.137 1.909 2.484 1.00 31.03 C ATOM 533 C LEU A 36 0.429 2.983 1.634 1.00 71.02 C ATOM 534 O LEU A 36 0.234 4.104 2.097 1.00 43.20 O ATOM 535 CB LEU A 36 2.633 1.772 2.103 1.00 61.34 C ATOM 536 CG LEU A 36 3.464 0.809 3.010 1.00 63.04 C ATOM 537 CD1 LEU A 36 4.919 0.675 2.512 1.00 33.13 C ATOM 538 CD2 LEU A 36 3.404 1.256 4.488 1.00 1.31 C ATOM 0 H LEU A 36 1.016 -0.060 1.781 1.00 15.54 H new ATOM 0 HA LEU A 36 1.064 2.240 3.520 1.00 31.03 H new ATOM 0 HB2 LEU A 36 2.699 1.422 1.073 1.00 61.34 H new ATOM 0 HB3 LEU A 36 3.091 2.760 2.134 1.00 61.34 H new ATOM 0 HG LEU A 36 3.014 -0.182 2.946 1.00 63.04 H new ATOM 0 HD11 LEU A 36 5.467 -0.002 3.167 1.00 33.13 H new ATOM 0 HD12 LEU A 36 4.921 0.279 1.497 1.00 33.13 H new ATOM 0 HD13 LEU A 36 5.398 1.654 2.520 1.00 33.13 H new ATOM 0 HD21 LEU A 36 3.990 0.570 5.100 1.00 1.31 H new ATOM 0 HD22 LEU A 36 3.811 2.263 4.580 1.00 1.31 H new ATOM 0 HD23 LEU A 36 2.368 1.251 4.828 1.00 1.31 H new ATOM 550 N TRP A 37 0.023 2.624 0.403 1.00 54.24 N ATOM 551 CA TRP A 37 -0.731 3.540 -0.488 1.00 63.41 C ATOM 552 C TRP A 37 -2.145 3.819 0.073 1.00 52.10 C ATOM 553 O TRP A 37 -2.706 4.882 -0.163 1.00 22.01 O ATOM 554 CB TRP A 37 -0.815 2.977 -1.937 1.00 51.25 C ATOM 555 CG TRP A 37 0.456 3.099 -2.763 1.00 1.21 C ATOM 556 CD1 TRP A 37 1.751 3.106 -2.317 1.00 55.02 C ATOM 557 CD2 TRP A 37 0.536 3.214 -4.196 1.00 50.52 C ATOM 558 NE1 TRP A 37 2.617 3.228 -3.376 1.00 24.54 N ATOM 559 CE2 TRP A 37 1.899 3.291 -4.538 1.00 12.12 C ATOM 560 CE3 TRP A 37 -0.414 3.266 -5.223 1.00 72.34 C ATOM 561 CZ2 TRP A 37 2.335 3.408 -5.858 1.00 41.23 C ATOM 562 CZ3 TRP A 37 0.021 3.382 -6.531 1.00 70.12 C ATOM 563 CH2 TRP A 37 1.385 3.455 -6.839 1.00 52.25 C ATOM 0 H TRP A 37 0.202 1.706 -0.003 1.00 54.24 H new ATOM 0 HA TRP A 37 -0.187 4.484 -0.526 1.00 63.41 H new ATOM 0 HB2 TRP A 37 -1.093 1.924 -1.883 1.00 51.25 H new ATOM 0 HB3 TRP A 37 -1.619 3.492 -2.462 1.00 51.25 H new ATOM 0 HD1 TRP A 37 2.048 3.027 -1.282 1.00 55.02 H new ATOM 0 HE1 TRP A 37 3.634 3.266 -3.307 1.00 24.54 H new ATOM 0 HE3 TRP A 37 -1.469 3.216 -4.998 1.00 72.34 H new ATOM 0 HZ2 TRP A 37 3.387 3.460 -6.096 1.00 41.23 H new ATOM 0 HZ3 TRP A 37 -0.705 3.417 -7.330 1.00 70.12 H new ATOM 0 HH2 TRP A 37 1.692 3.550 -7.870 1.00 52.25 H new ATOM 574 N GLN A 38 -2.706 2.859 0.827 1.00 2.33 N ATOM 575 CA GLN A 38 -4.010 3.040 1.501 1.00 0.45 C ATOM 576 C GLN A 38 -3.904 4.027 2.676 1.00 42.50 C ATOM 577 O GLN A 38 -4.810 4.835 2.880 1.00 54.34 O ATOM 578 CB GLN A 38 -4.589 1.672 1.954 1.00 34.22 C ATOM 579 CG GLN A 38 -5.137 0.829 0.782 1.00 0.11 C ATOM 580 CD GLN A 38 -5.521 -0.603 1.149 1.00 4.21 C ATOM 581 OE1 GLN A 38 -5.898 -0.892 2.283 1.00 30.10 O ATOM 582 NE2 GLN A 38 -5.446 -1.509 0.181 1.00 60.33 N ATOM 0 H GLN A 38 -2.279 1.947 0.987 1.00 2.33 H new ATOM 0 HA GLN A 38 -4.704 3.474 0.781 1.00 0.45 H new ATOM 0 HB2 GLN A 38 -3.811 1.107 2.468 1.00 34.22 H new ATOM 0 HB3 GLN A 38 -5.388 1.843 2.676 1.00 34.22 H new ATOM 0 HG2 GLN A 38 -6.012 1.331 0.370 1.00 0.11 H new ATOM 0 HG3 GLN A 38 -4.386 0.798 -0.007 1.00 0.11 H new ATOM 0 HE21 GLN A 38 -5.129 -1.236 -0.749 1.00 60.33 H new ATOM 0 HE22 GLN A 38 -5.705 -2.478 0.368 1.00 60.33 H new ATOM 591 N GLN A 39 -2.787 3.974 3.420 1.00 42.33 N ATOM 592 CA GLN A 39 -2.537 4.886 4.555 1.00 41.25 C ATOM 593 C GLN A 39 -2.225 6.312 4.051 1.00 20.24 C ATOM 594 O GLN A 39 -2.964 7.258 4.341 1.00 61.30 O ATOM 595 CB GLN A 39 -1.376 4.350 5.442 1.00 0.45 C ATOM 596 CG GLN A 39 -1.667 3.004 6.150 1.00 74.12 C ATOM 597 CD GLN A 39 -2.832 3.053 7.153 1.00 64.34 C ATOM 598 OE1 GLN A 39 -3.085 4.075 7.794 1.00 21.00 O ATOM 599 NE2 GLN A 39 -3.548 1.949 7.303 1.00 41.43 N ATOM 0 H GLN A 39 -2.035 3.304 3.256 1.00 42.33 H new ATOM 0 HA GLN A 39 -3.440 4.930 5.164 1.00 41.25 H new ATOM 0 HB2 GLN A 39 -0.488 4.233 4.821 1.00 0.45 H new ATOM 0 HB3 GLN A 39 -1.140 5.099 6.198 1.00 0.45 H new ATOM 0 HG2 GLN A 39 -1.886 2.250 5.394 1.00 74.12 H new ATOM 0 HG3 GLN A 39 -0.767 2.680 6.673 1.00 74.12 H new ATOM 0 HE21 GLN A 39 -3.320 1.115 6.761 1.00 41.43 H new ATOM 0 HE22 GLN A 39 -4.328 1.932 7.960 1.00 41.43 H new ATOM 608 N LEU A 40 -1.150 6.427 3.252 1.00 3.11 N ATOM 609 CA LEU A 40 -0.595 7.712 2.788 1.00 53.24 C ATOM 610 C LEU A 40 -1.558 8.498 1.858 1.00 52.00 C ATOM 611 O LEU A 40 -1.538 9.733 1.864 1.00 33.43 O ATOM 612 CB LEU A 40 0.779 7.459 2.091 1.00 74.24 C ATOM 613 CG LEU A 40 2.030 7.302 3.029 1.00 21.41 C ATOM 614 CD1 LEU A 40 2.312 8.598 3.824 1.00 42.35 C ATOM 615 CD2 LEU A 40 1.925 6.080 3.978 1.00 42.14 C ATOM 0 H LEU A 40 -0.634 5.618 2.905 1.00 3.11 H new ATOM 0 HA LEU A 40 -0.455 8.344 3.665 1.00 53.24 H new ATOM 0 HB2 LEU A 40 0.692 6.556 1.486 1.00 74.24 H new ATOM 0 HB3 LEU A 40 0.970 8.285 1.406 1.00 74.24 H new ATOM 0 HG LEU A 40 2.878 7.115 2.370 1.00 21.41 H new ATOM 0 HD11 LEU A 40 3.184 8.451 4.461 1.00 42.35 H new ATOM 0 HD12 LEU A 40 2.503 9.416 3.130 1.00 42.35 H new ATOM 0 HD13 LEU A 40 1.448 8.841 4.442 1.00 42.35 H new ATOM 0 HD21 LEU A 40 2.818 6.025 4.600 1.00 42.14 H new ATOM 0 HD22 LEU A 40 1.046 6.187 4.614 1.00 42.14 H new ATOM 0 HD23 LEU A 40 1.837 5.168 3.388 1.00 42.14 H new ATOM 627 N LEU A 41 -2.375 7.789 1.046 1.00 35.22 N ATOM 628 CA LEU A 41 -3.379 8.443 0.157 1.00 70.23 C ATOM 629 C LEU A 41 -4.757 8.540 0.839 1.00 33.32 C ATOM 630 O LEU A 41 -5.640 9.250 0.338 1.00 54.24 O ATOM 631 CB LEU A 41 -3.520 7.675 -1.189 1.00 41.42 C ATOM 632 CG LEU A 41 -2.229 7.488 -2.018 1.00 74.03 C ATOM 633 CD1 LEU A 41 -2.463 6.615 -3.272 1.00 24.14 C ATOM 634 CD2 LEU A 41 -1.608 8.847 -2.375 1.00 12.04 C ATOM 0 H LEU A 41 -2.364 6.771 0.984 1.00 35.22 H new ATOM 0 HA LEU A 41 -3.017 9.451 -0.044 1.00 70.23 H new ATOM 0 HB2 LEU A 41 -3.934 6.689 -0.977 1.00 41.42 H new ATOM 0 HB3 LEU A 41 -4.248 8.201 -1.807 1.00 41.42 H new ATOM 0 HG LEU A 41 -1.515 6.948 -1.396 1.00 74.03 H new ATOM 0 HD11 LEU A 41 -1.528 6.512 -3.823 1.00 24.14 H new ATOM 0 HD12 LEU A 41 -2.816 5.630 -2.969 1.00 24.14 H new ATOM 0 HD13 LEU A 41 -3.210 7.088 -3.910 1.00 24.14 H new ATOM 0 HD21 LEU A 41 -0.701 8.690 -2.958 1.00 12.04 H new ATOM 0 HD22 LEU A 41 -2.320 9.430 -2.960 1.00 12.04 H new ATOM 0 HD23 LEU A 41 -1.363 9.386 -1.460 1.00 12.04 H new ATOM 646 N SER A 42 -4.925 7.807 1.961 1.00 20.12 N ATOM 647 CA SER A 42 -6.189 7.732 2.728 1.00 20.24 C ATOM 648 C SER A 42 -7.332 7.169 1.840 1.00 22.53 C ATOM 649 O SER A 42 -8.472 7.653 1.861 1.00 31.52 O ATOM 650 CB SER A 42 -6.529 9.118 3.352 1.00 50.24 C ATOM 651 OG SER A 42 -7.649 9.053 4.224 1.00 21.51 O ATOM 0 H SER A 42 -4.177 7.243 2.365 1.00 20.12 H new ATOM 0 HA SER A 42 -6.068 7.036 3.558 1.00 20.24 H new ATOM 0 HB2 SER A 42 -5.664 9.489 3.901 1.00 50.24 H new ATOM 0 HB3 SER A 42 -6.732 9.834 2.555 1.00 50.24 H new ATOM 0 HG SER A 42 -8.386 8.589 3.775 1.00 21.51 H new ATOM 657 N THR A 43 -7.002 6.102 1.091 1.00 74.42 N ATOM 658 CA THR A 43 -7.898 5.477 0.093 1.00 15.14 C ATOM 659 C THR A 43 -8.575 4.219 0.670 1.00 0.14 C ATOM 660 O THR A 43 -8.016 3.553 1.555 1.00 71.40 O ATOM 661 CB THR A 43 -7.087 5.078 -1.188 1.00 13.14 C ATOM 662 OG1 THR A 43 -5.970 4.252 -0.811 1.00 63.00 O ATOM 663 CG2 THR A 43 -6.569 6.301 -1.961 1.00 3.04 C ATOM 0 H THR A 43 -6.095 5.641 1.160 1.00 74.42 H new ATOM 0 HA THR A 43 -8.666 6.206 -0.167 1.00 15.14 H new ATOM 0 HB THR A 43 -7.766 4.535 -1.845 1.00 13.14 H new ATOM 0 HG1 THR A 43 -5.152 4.601 -1.222 1.00 63.00 H new ATOM 0 HG21 THR A 43 -6.015 5.969 -2.839 1.00 3.04 H new ATOM 0 HG22 THR A 43 -7.412 6.916 -2.276 1.00 3.04 H new ATOM 0 HG23 THR A 43 -5.913 6.887 -1.318 1.00 3.04 H new ATOM 671 N GLY A 44 -9.777 3.897 0.145 1.00 53.13 N ATOM 672 CA GLY A 44 -10.527 2.709 0.567 1.00 64.52 C ATOM 673 C GLY A 44 -9.922 1.408 0.037 1.00 21.32 C ATOM 674 O GLY A 44 -10.059 0.346 0.658 1.00 0.01 O ATOM 0 H GLY A 44 -10.244 4.450 -0.574 1.00 53.13 H new ATOM 0 HA2 GLY A 44 -10.559 2.673 1.656 1.00 64.52 H new ATOM 0 HA3 GLY A 44 -11.557 2.793 0.221 1.00 64.52 H new ATOM 678 N ASN A 45 -9.239 1.515 -1.114 1.00 43.32 N ATOM 679 CA ASN A 45 -8.545 0.391 -1.775 1.00 33.54 C ATOM 680 C ASN A 45 -7.542 0.942 -2.799 1.00 32.40 C ATOM 681 O ASN A 45 -7.758 2.006 -3.386 1.00 42.11 O ATOM 682 CB ASN A 45 -9.562 -0.551 -2.498 1.00 62.20 C ATOM 683 CG ASN A 45 -8.909 -1.763 -3.193 1.00 2.21 C ATOM 684 OD1 ASN A 45 -7.937 -2.343 -2.703 1.00 4.40 O ATOM 685 ND2 ASN A 45 -9.413 -2.127 -4.360 1.00 11.40 N ATOM 0 H ASN A 45 -9.150 2.396 -1.621 1.00 43.32 H new ATOM 0 HA ASN A 45 -8.023 -0.187 -1.013 1.00 33.54 H new ATOM 0 HB2 ASN A 45 -10.289 -0.911 -1.770 1.00 62.20 H new ATOM 0 HB3 ASN A 45 -10.113 0.027 -3.240 1.00 62.20 H new ATOM 0 HD21 ASN A 45 -8.997 -2.903 -4.875 1.00 11.40 H new ATOM 0 HD22 ASN A 45 -10.217 -1.632 -4.745 1.00 11.40 H new ATOM 692 N VAL A 46 -6.440 0.208 -2.997 1.00 23.21 N ATOM 693 CA VAL A 46 -5.470 0.444 -4.083 1.00 42.32 C ATOM 694 C VAL A 46 -5.103 -0.916 -4.734 1.00 61.44 C ATOM 695 O VAL A 46 -5.014 -1.950 -4.051 1.00 22.00 O ATOM 696 CB VAL A 46 -4.176 1.191 -3.580 1.00 5.41 C ATOM 697 CG1 VAL A 46 -4.465 2.659 -3.176 1.00 5.20 C ATOM 698 CG2 VAL A 46 -3.531 0.424 -2.421 1.00 21.14 C ATOM 0 H VAL A 46 -6.190 -0.580 -2.400 1.00 23.21 H new ATOM 0 HA VAL A 46 -5.934 1.098 -4.822 1.00 42.32 H new ATOM 0 HB VAL A 46 -3.475 1.223 -4.414 1.00 5.41 H new ATOM 0 HG11 VAL A 46 -3.543 3.131 -2.837 1.00 5.20 H new ATOM 0 HG12 VAL A 46 -4.856 3.203 -4.036 1.00 5.20 H new ATOM 0 HG13 VAL A 46 -5.200 2.677 -2.371 1.00 5.20 H new ATOM 0 HG21 VAL A 46 -2.639 0.953 -2.086 1.00 21.14 H new ATOM 0 HG22 VAL A 46 -4.239 0.348 -1.596 1.00 21.14 H new ATOM 0 HG23 VAL A 46 -3.255 -0.576 -2.755 1.00 21.14 H new ATOM 708 N THR A 47 -4.919 -0.885 -6.056 1.00 73.01 N ATOM 709 CA THR A 47 -4.691 -2.056 -6.926 1.00 43.44 C ATOM 710 C THR A 47 -3.543 -1.745 -7.909 1.00 65.32 C ATOM 711 O THR A 47 -2.905 -0.700 -7.777 1.00 75.51 O ATOM 712 CB THR A 47 -6.000 -2.367 -7.697 1.00 32.54 C ATOM 713 OG1 THR A 47 -6.447 -1.176 -8.359 1.00 12.41 O ATOM 714 CG2 THR A 47 -7.115 -2.899 -6.777 1.00 33.43 C ATOM 0 H THR A 47 -4.924 -0.009 -6.578 1.00 73.01 H new ATOM 0 HA THR A 47 -4.412 -2.925 -6.330 1.00 43.44 H new ATOM 0 HB THR A 47 -5.781 -3.152 -8.421 1.00 32.54 H new ATOM 0 HG1 THR A 47 -7.274 -1.365 -8.850 1.00 12.41 H new ATOM 0 HG21 THR A 47 -8.009 -3.100 -7.368 1.00 33.43 H new ATOM 0 HG22 THR A 47 -6.782 -3.819 -6.297 1.00 33.43 H new ATOM 0 HG23 THR A 47 -7.344 -2.154 -6.015 1.00 33.43 H new ATOM 722 N ARG A 48 -3.292 -2.632 -8.906 1.00 44.13 N ATOM 723 CA ARG A 48 -2.157 -2.455 -9.851 1.00 34.10 C ATOM 724 C ARG A 48 -2.324 -1.186 -10.716 1.00 73.05 C ATOM 725 O ARG A 48 -1.411 -0.371 -10.799 1.00 4.03 O ATOM 726 CB ARG A 48 -1.999 -3.689 -10.790 1.00 62.33 C ATOM 727 CG ARG A 48 -0.869 -3.521 -11.847 1.00 43.32 C ATOM 728 CD ARG A 48 -0.727 -4.684 -12.838 1.00 52.31 C ATOM 729 NE ARG A 48 0.400 -4.439 -13.757 1.00 60.02 N ATOM 730 CZ ARG A 48 0.365 -4.512 -15.098 1.00 75.14 C ATOM 731 NH1 ARG A 48 -0.754 -4.856 -15.737 1.00 61.32 N1+ ATOM 732 NH2 ARG A 48 1.469 -4.227 -15.790 1.00 4.42 N ATOM 0 H ARG A 48 -3.852 -3.467 -9.076 1.00 44.13 H new ATOM 0 HA ARG A 48 -1.262 -2.351 -9.238 1.00 34.10 H new ATOM 0 HB2 ARG A 48 -1.792 -4.572 -10.185 1.00 62.33 H new ATOM 0 HB3 ARG A 48 -2.943 -3.868 -11.304 1.00 62.33 H new ATOM 0 HG2 ARG A 48 -1.052 -2.605 -12.409 1.00 43.32 H new ATOM 0 HG3 ARG A 48 0.079 -3.391 -11.325 1.00 43.32 H new ATOM 0 HD2 ARG A 48 -0.567 -5.616 -12.295 1.00 52.31 H new ATOM 0 HD3 ARG A 48 -1.650 -4.801 -13.406 1.00 52.31 H new ATOM 0 HE ARG A 48 1.294 -4.190 -13.333 1.00 60.02 H new ATOM 0 HH11 ARG A 48 -1.599 -5.068 -15.207 1.00 61.32 H new ATOM 0 HH12 ARG A 48 -0.764 -4.907 -16.756 1.00 61.32 H new ATOM 0 HH21 ARG A 48 2.323 -3.959 -15.300 1.00 4.42 H new ATOM 0 HH22 ARG A 48 1.460 -4.278 -16.809 1.00 4.42 H new ATOM 746 N GLU A 49 -3.507 -1.034 -11.325 1.00 22.03 N ATOM 747 CA GLU A 49 -3.826 0.082 -12.253 1.00 45.22 C ATOM 748 C GLU A 49 -3.939 1.422 -11.495 1.00 23.22 C ATOM 749 O GLU A 49 -3.839 2.496 -12.106 1.00 41.24 O ATOM 750 CB GLU A 49 -5.146 -0.264 -13.014 1.00 62.41 C ATOM 751 CG GLU A 49 -5.655 0.766 -14.048 1.00 31.43 C ATOM 752 CD GLU A 49 -4.706 0.961 -15.239 1.00 0.21 C ATOM 753 OE1 GLU A 49 -4.736 0.142 -16.180 1.00 1.05 O ATOM 754 OE2 GLU A 49 -3.928 1.929 -15.246 1.00 70.13 O1- ATOM 0 H GLU A 49 -4.283 -1.683 -11.193 1.00 22.03 H new ATOM 0 HA GLU A 49 -3.018 0.202 -12.975 1.00 45.22 H new ATOM 0 HB2 GLU A 49 -5.001 -1.215 -13.527 1.00 62.41 H new ATOM 0 HB3 GLU A 49 -5.932 -0.417 -12.275 1.00 62.41 H new ATOM 0 HG2 GLU A 49 -6.629 0.446 -14.419 1.00 31.43 H new ATOM 0 HG3 GLU A 49 -5.803 1.725 -13.551 1.00 31.43 H new ATOM 761 N THR A 50 -4.141 1.342 -10.160 1.00 30.42 N ATOM 762 CA THR A 50 -4.169 2.519 -9.276 1.00 25.33 C ATOM 763 C THR A 50 -2.849 3.304 -9.353 1.00 63.25 C ATOM 764 O THR A 50 -1.760 2.745 -9.172 1.00 33.52 O ATOM 765 CB THR A 50 -4.455 2.118 -7.795 1.00 55.31 C ATOM 766 OG1 THR A 50 -5.757 1.515 -7.694 1.00 31.21 O ATOM 767 CG2 THR A 50 -4.377 3.312 -6.825 1.00 50.50 C ATOM 0 H THR A 50 -4.288 0.459 -9.671 1.00 30.42 H new ATOM 0 HA THR A 50 -4.981 3.157 -9.625 1.00 25.33 H new ATOM 0 HB THR A 50 -3.679 1.409 -7.507 1.00 55.31 H new ATOM 0 HG1 THR A 50 -5.739 0.626 -8.106 1.00 31.21 H new ATOM 0 HG21 THR A 50 -4.585 2.971 -5.811 1.00 50.50 H new ATOM 0 HG22 THR A 50 -3.379 3.748 -6.864 1.00 50.50 H new ATOM 0 HG23 THR A 50 -5.112 4.063 -7.113 1.00 50.50 H new ATOM 775 N ASP A 51 -2.988 4.602 -9.647 1.00 54.25 N ATOM 776 CA ASP A 51 -1.887 5.566 -9.660 1.00 54.15 C ATOM 777 C ASP A 51 -1.843 6.280 -8.312 1.00 2.24 C ATOM 778 O ASP A 51 -2.897 6.661 -7.781 1.00 73.44 O ATOM 779 CB ASP A 51 -2.094 6.621 -10.774 1.00 63.35 C ATOM 780 CG ASP A 51 -2.244 6.022 -12.175 1.00 21.41 C ATOM 781 OD1 ASP A 51 -3.343 5.521 -12.501 1.00 73.24 O ATOM 782 OD2 ASP A 51 -1.290 6.088 -12.970 1.00 14.11 O1- ATOM 0 H ASP A 51 -3.888 5.018 -9.887 1.00 54.25 H new ATOM 0 HA ASP A 51 -0.955 5.033 -9.848 1.00 54.15 H new ATOM 0 HB2 ASP A 51 -2.983 7.209 -10.544 1.00 63.35 H new ATOM 0 HB3 ASP A 51 -1.248 7.308 -10.772 1.00 63.35 H new ATOM 787 N PHE A 52 -0.632 6.486 -7.783 1.00 15.33 N ATOM 788 CA PHE A 52 -0.416 7.236 -6.538 1.00 23.21 C ATOM 789 C PHE A 52 -0.954 8.679 -6.690 1.00 74.55 C ATOM 790 O PHE A 52 -1.705 9.176 -5.844 1.00 35.40 O ATOM 791 CB PHE A 52 1.101 7.238 -6.189 1.00 13.50 C ATOM 792 CG PHE A 52 1.415 7.732 -4.787 1.00 55.14 C ATOM 793 CD1 PHE A 52 1.524 6.831 -3.730 1.00 1.13 C ATOM 794 CD2 PHE A 52 1.607 9.087 -4.524 1.00 14.22 C ATOM 795 CE1 PHE A 52 1.797 7.265 -2.454 1.00 74.22 C ATOM 796 CE2 PHE A 52 1.878 9.519 -3.248 1.00 12.12 C ATOM 797 CZ PHE A 52 1.982 8.606 -2.213 1.00 55.42 C ATOM 0 H PHE A 52 0.228 6.137 -8.206 1.00 15.33 H new ATOM 0 HA PHE A 52 -0.958 6.757 -5.723 1.00 23.21 H new ATOM 0 HB2 PHE A 52 1.490 6.226 -6.302 1.00 13.50 H new ATOM 0 HB3 PHE A 52 1.628 7.864 -6.909 1.00 13.50 H new ATOM 0 HD1 PHE A 52 1.392 5.775 -3.916 1.00 1.13 H new ATOM 0 HD2 PHE A 52 1.542 9.803 -5.330 1.00 14.22 H new ATOM 0 HE1 PHE A 52 1.866 6.555 -1.643 1.00 74.22 H new ATOM 0 HE2 PHE A 52 2.010 10.573 -3.052 1.00 12.12 H new ATOM 0 HZ PHE A 52 2.209 8.948 -1.214 1.00 55.42 H new ATOM 807 N PHE A 53 -0.601 9.288 -7.830 1.00 45.50 N ATOM 808 CA PHE A 53 -0.854 10.706 -8.123 1.00 72.24 C ATOM 809 C PHE A 53 -2.355 10.985 -8.378 1.00 45.11 C ATOM 810 O PHE A 53 -2.893 11.992 -7.908 1.00 52.24 O ATOM 811 CB PHE A 53 0.006 11.140 -9.341 1.00 3.44 C ATOM 812 CG PHE A 53 1.512 10.913 -9.136 1.00 60.41 C ATOM 813 CD1 PHE A 53 2.135 9.735 -9.575 1.00 22.42 C ATOM 814 CD2 PHE A 53 2.304 11.867 -8.496 1.00 24.44 C ATOM 815 CE1 PHE A 53 3.489 9.519 -9.367 1.00 54.35 C ATOM 816 CE2 PHE A 53 3.659 11.649 -8.296 1.00 64.41 C ATOM 817 CZ PHE A 53 4.251 10.480 -8.734 1.00 3.13 C ATOM 0 H PHE A 53 -0.123 8.801 -8.588 1.00 45.50 H new ATOM 0 HA PHE A 53 -0.570 11.294 -7.250 1.00 72.24 H new ATOM 0 HB2 PHE A 53 -0.321 10.588 -10.222 1.00 3.44 H new ATOM 0 HB3 PHE A 53 -0.171 12.196 -9.543 1.00 3.44 H new ATOM 0 HD1 PHE A 53 1.550 8.983 -10.084 1.00 22.42 H new ATOM 0 HD2 PHE A 53 1.856 12.787 -8.152 1.00 24.44 H new ATOM 0 HE1 PHE A 53 3.947 8.599 -9.700 1.00 54.35 H new ATOM 0 HE2 PHE A 53 4.255 12.397 -7.795 1.00 64.41 H new ATOM 0 HZ PHE A 53 5.308 10.319 -8.581 1.00 3.13 H new ATOM 827 N GLN A 54 -3.019 10.063 -9.106 1.00 1.01 N ATOM 828 CA GLN A 54 -4.456 10.183 -9.465 1.00 74.21 C ATOM 829 C GLN A 54 -5.360 10.126 -8.222 1.00 71.10 C ATOM 830 O GLN A 54 -6.390 10.806 -8.158 1.00 22.35 O ATOM 831 CB GLN A 54 -4.842 9.078 -10.480 1.00 70.42 C ATOM 832 CG GLN A 54 -6.328 9.060 -10.922 1.00 2.40 C ATOM 833 CD GLN A 54 -6.641 8.073 -12.056 1.00 13.42 C ATOM 834 OE1 GLN A 54 -7.547 8.302 -12.862 1.00 42.14 O ATOM 835 NE2 GLN A 54 -5.913 6.961 -12.135 1.00 41.44 N ATOM 0 H GLN A 54 -2.579 9.215 -9.463 1.00 1.01 H new ATOM 0 HA GLN A 54 -4.609 11.158 -9.928 1.00 74.21 H new ATOM 0 HB2 GLN A 54 -4.220 9.192 -11.367 1.00 70.42 H new ATOM 0 HB3 GLN A 54 -4.600 8.109 -10.043 1.00 70.42 H new ATOM 0 HG2 GLN A 54 -6.948 8.813 -10.060 1.00 2.40 H new ATOM 0 HG3 GLN A 54 -6.612 10.063 -11.241 1.00 2.40 H new ATOM 0 HE21 GLN A 54 -5.168 6.790 -11.459 1.00 41.44 H new ATOM 0 HE22 GLN A 54 -6.100 6.280 -12.871 1.00 41.44 H new ATOM 844 N GLN A 55 -4.920 9.358 -7.213 1.00 65.50 N ATOM 845 CA GLN A 55 -5.667 9.152 -5.949 1.00 4.31 C ATOM 846 C GLN A 55 -5.418 10.282 -4.924 1.00 22.01 C ATOM 847 O GLN A 55 -5.508 10.061 -3.708 1.00 34.43 O ATOM 848 CB GLN A 55 -5.315 7.765 -5.367 1.00 23.10 C ATOM 849 CG GLN A 55 -5.704 6.582 -6.273 1.00 62.41 C ATOM 850 CD GLN A 55 -7.194 6.506 -6.635 1.00 45.42 C ATOM 851 OE1 GLN A 55 -7.549 6.082 -7.738 1.00 53.43 O ATOM 852 NE2 GLN A 55 -8.081 6.865 -5.710 1.00 21.41 N ATOM 0 H GLN A 55 -4.032 8.857 -7.245 1.00 65.50 H new ATOM 0 HA GLN A 55 -6.733 9.185 -6.173 1.00 4.31 H new ATOM 0 HB2 GLN A 55 -4.242 7.725 -5.177 1.00 23.10 H new ATOM 0 HB3 GLN A 55 -5.814 7.650 -4.405 1.00 23.10 H new ATOM 0 HG2 GLN A 55 -5.124 6.643 -7.194 1.00 62.41 H new ATOM 0 HG3 GLN A 55 -5.418 5.654 -5.777 1.00 62.41 H new ATOM 0 HE21 GLN A 55 -7.762 7.213 -4.806 1.00 21.41 H new ATOM 0 HE22 GLN A 55 -9.079 6.793 -5.906 1.00 21.41 H new ATOM 861 N GLY A 56 -5.073 11.482 -5.425 1.00 32.24 N ATOM 862 CA GLY A 56 -4.883 12.667 -4.585 1.00 41.52 C ATOM 863 C GLY A 56 -3.455 12.814 -4.096 1.00 33.41 C ATOM 864 O GLY A 56 -3.151 13.748 -3.349 1.00 14.03 O ATOM 0 H GLY A 56 -4.920 11.652 -6.419 1.00 32.24 H new ATOM 0 HA2 GLY A 56 -5.163 13.556 -5.150 1.00 41.52 H new ATOM 0 HA3 GLY A 56 -5.553 12.610 -3.727 1.00 41.52 H new ATOM 868 N GLY A 57 -2.578 11.884 -4.523 1.00 3.33 N ATOM 869 CA GLY A 57 -1.171 11.899 -4.136 1.00 61.32 C ATOM 870 C GLY A 57 -0.337 12.886 -4.929 1.00 54.21 C ATOM 871 O GLY A 57 -0.730 13.327 -6.017 1.00 41.51 O ATOM 0 H GLY A 57 -2.831 11.112 -5.140 1.00 3.33 H new ATOM 0 HA2 GLY A 57 -1.096 12.141 -3.076 1.00 61.32 H new ATOM 0 HA3 GLY A 57 -0.756 10.899 -4.264 1.00 61.32 H new ATOM 875 N ASP A 58 0.829 13.225 -4.383 1.00 1.54 N ATOM 876 CA ASP A 58 1.751 14.199 -4.985 1.00 52.00 C ATOM 877 C ASP A 58 3.161 13.600 -5.043 1.00 42.45 C ATOM 878 O ASP A 58 3.415 12.567 -4.424 1.00 2.52 O ATOM 879 CB ASP A 58 1.714 15.513 -4.154 1.00 33.24 C ATOM 880 CG ASP A 58 2.592 16.634 -4.734 1.00 13.43 C ATOM 881 OD1 ASP A 58 2.231 17.199 -5.786 1.00 33.43 O ATOM 882 OD2 ASP A 58 3.657 16.934 -4.165 1.00 24.25 O1- ATOM 0 H ASP A 58 1.167 12.832 -3.505 1.00 1.54 H new ATOM 0 HA ASP A 58 1.448 14.434 -6.005 1.00 52.00 H new ATOM 0 HB2 ASP A 58 0.684 15.865 -4.092 1.00 33.24 H new ATOM 0 HB3 ASP A 58 2.039 15.298 -3.136 1.00 33.24 H new ATOM 887 N SER A 59 4.054 14.243 -5.811 1.00 60.21 N ATOM 888 CA SER A 59 5.476 13.875 -5.899 1.00 54.11 C ATOM 889 C SER A 59 6.161 13.855 -4.509 1.00 51.42 C ATOM 890 O SER A 59 6.972 12.974 -4.229 1.00 32.40 O ATOM 891 CB SER A 59 6.185 14.862 -6.845 1.00 62.22 C ATOM 892 OG SER A 59 5.977 16.198 -6.417 1.00 1.02 O ATOM 0 H SER A 59 3.807 15.042 -6.395 1.00 60.21 H new ATOM 0 HA SER A 59 5.550 12.862 -6.294 1.00 54.11 H new ATOM 0 HB2 SER A 59 7.253 14.645 -6.872 1.00 62.22 H new ATOM 0 HB3 SER A 59 5.808 14.736 -7.860 1.00 62.22 H new ATOM 0 HG SER A 59 6.435 16.812 -7.028 1.00 1.02 H new ATOM 898 N LEU A 60 5.792 14.820 -3.646 1.00 4.34 N ATOM 899 CA LEU A 60 6.332 14.961 -2.279 1.00 53.11 C ATOM 900 C LEU A 60 5.820 13.808 -1.388 1.00 0.24 C ATOM 901 O LEU A 60 6.595 13.191 -0.648 1.00 11.31 O ATOM 902 CB LEU A 60 5.915 16.372 -1.739 1.00 71.23 C ATOM 903 CG LEU A 60 6.574 16.907 -0.419 1.00 73.24 C ATOM 904 CD1 LEU A 60 6.024 16.235 0.859 1.00 73.34 C ATOM 905 CD2 LEU A 60 8.109 16.808 -0.497 1.00 2.34 C ATOM 0 H LEU A 60 5.102 15.533 -3.881 1.00 4.34 H new ATOM 0 HA LEU A 60 7.420 14.895 -2.274 1.00 53.11 H new ATOM 0 HB2 LEU A 60 6.118 17.099 -2.526 1.00 71.23 H new ATOM 0 HB3 LEU A 60 4.836 16.360 -1.587 1.00 71.23 H new ATOM 0 HG LEU A 60 6.298 17.958 -0.338 1.00 73.24 H new ATOM 0 HD11 LEU A 60 6.523 16.652 1.733 1.00 73.34 H new ATOM 0 HD12 LEU A 60 4.952 16.416 0.933 1.00 73.34 H new ATOM 0 HD13 LEU A 60 6.208 15.162 0.814 1.00 73.34 H new ATOM 0 HD21 LEU A 60 8.545 17.184 0.428 1.00 2.34 H new ATOM 0 HD22 LEU A 60 8.400 15.767 -0.638 1.00 2.34 H new ATOM 0 HD23 LEU A 60 8.470 17.403 -1.336 1.00 2.34 H new ATOM 917 N LEU A 61 4.508 13.527 -1.501 1.00 23.13 N ATOM 918 CA LEU A 61 3.834 12.425 -0.780 1.00 75.35 C ATOM 919 C LEU A 61 4.469 11.071 -1.198 1.00 3.34 C ATOM 920 O LEU A 61 4.646 10.167 -0.374 1.00 4.34 O ATOM 921 CB LEU A 61 2.286 12.463 -1.087 1.00 22.23 C ATOM 922 CG LEU A 61 1.295 12.148 0.092 1.00 3.41 C ATOM 923 CD1 LEU A 61 -0.171 12.120 -0.402 1.00 30.44 C ATOM 924 CD2 LEU A 61 1.646 10.844 0.828 1.00 32.52 C ATOM 0 H LEU A 61 3.879 14.062 -2.100 1.00 23.13 H new ATOM 0 HA LEU A 61 3.965 12.541 0.296 1.00 75.35 H new ATOM 0 HB2 LEU A 61 2.045 13.455 -1.470 1.00 22.23 H new ATOM 0 HB3 LEU A 61 2.087 11.754 -1.890 1.00 22.23 H new ATOM 0 HG LEU A 61 1.403 12.959 0.812 1.00 3.41 H new ATOM 0 HD11 LEU A 61 -0.833 11.900 0.435 1.00 30.44 H new ATOM 0 HD12 LEU A 61 -0.431 13.090 -0.825 1.00 30.44 H new ATOM 0 HD13 LEU A 61 -0.283 11.350 -1.165 1.00 30.44 H new ATOM 0 HD21 LEU A 61 0.929 10.676 1.632 1.00 32.52 H new ATOM 0 HD22 LEU A 61 1.608 10.010 0.128 1.00 32.52 H new ATOM 0 HD23 LEU A 61 2.649 10.921 1.247 1.00 32.52 H new ATOM 936 N ALA A 62 4.829 10.974 -2.492 1.00 33.11 N ATOM 937 CA ALA A 62 5.461 9.784 -3.083 1.00 42.11 C ATOM 938 C ALA A 62 6.899 9.607 -2.582 1.00 72.13 C ATOM 939 O ALA A 62 7.355 8.484 -2.381 1.00 22.43 O ATOM 940 CB ALA A 62 5.422 9.899 -4.610 1.00 71.54 C ATOM 0 H ALA A 62 4.687 11.730 -3.162 1.00 33.11 H new ATOM 0 HA ALA A 62 4.905 8.899 -2.774 1.00 42.11 H new ATOM 0 HB1 ALA A 62 5.889 9.020 -5.053 1.00 71.54 H new ATOM 0 HB2 ALA A 62 4.386 9.967 -4.943 1.00 71.54 H new ATOM 0 HB3 ALA A 62 5.963 10.793 -4.921 1.00 71.54 H new ATOM 946 N THR A 63 7.593 10.745 -2.374 1.00 51.40 N ATOM 947 CA THR A 63 8.951 10.778 -1.805 1.00 42.43 C ATOM 948 C THR A 63 8.936 10.324 -0.327 1.00 34.11 C ATOM 949 O THR A 63 9.871 9.681 0.131 1.00 41.22 O ATOM 950 CB THR A 63 9.564 12.217 -1.937 1.00 51.23 C ATOM 951 OG1 THR A 63 9.555 12.629 -3.313 1.00 2.45 O ATOM 952 CG2 THR A 63 11.010 12.316 -1.408 1.00 61.44 C ATOM 0 H THR A 63 7.223 11.669 -2.598 1.00 51.40 H new ATOM 0 HA THR A 63 9.577 10.084 -2.366 1.00 42.43 H new ATOM 0 HB THR A 63 8.941 12.869 -1.325 1.00 51.23 H new ATOM 0 HG1 THR A 63 8.629 12.743 -3.614 1.00 2.45 H new ATOM 0 HG21 THR A 63 11.373 13.337 -1.529 1.00 61.44 H new ATOM 0 HG22 THR A 63 11.030 12.047 -0.352 1.00 61.44 H new ATOM 0 HG23 THR A 63 11.650 11.635 -1.969 1.00 61.44 H new ATOM 960 N ARG A 64 7.843 10.640 0.400 1.00 32.53 N ATOM 961 CA ARG A 64 7.652 10.190 1.797 1.00 54.11 C ATOM 962 C ARG A 64 7.411 8.670 1.858 1.00 75.34 C ATOM 963 O ARG A 64 7.994 7.978 2.698 1.00 4.55 O ATOM 964 CB ARG A 64 6.468 10.944 2.463 1.00 3.03 C ATOM 965 CG ARG A 64 6.716 12.451 2.697 1.00 44.35 C ATOM 966 CD ARG A 64 5.584 13.120 3.495 1.00 12.02 C ATOM 967 NE ARG A 64 5.860 14.545 3.743 1.00 13.42 N ATOM 968 CZ ARG A 64 5.046 15.392 4.400 1.00 34.45 C ATOM 969 NH1 ARG A 64 3.879 14.976 4.892 1.00 52.03 N1+ ATOM 970 NH2 ARG A 64 5.395 16.669 4.545 1.00 4.03 N ATOM 0 H ARG A 64 7.076 11.208 0.041 1.00 32.53 H new ATOM 0 HA ARG A 64 8.565 10.418 2.347 1.00 54.11 H new ATOM 0 HB2 ARG A 64 5.583 10.828 1.838 1.00 3.03 H new ATOM 0 HB3 ARG A 64 6.247 10.473 3.420 1.00 3.03 H new ATOM 0 HG2 ARG A 64 7.658 12.582 3.230 1.00 44.35 H new ATOM 0 HG3 ARG A 64 6.822 12.952 1.735 1.00 44.35 H new ATOM 0 HD2 ARG A 64 4.646 13.021 2.949 1.00 12.02 H new ATOM 0 HD3 ARG A 64 5.455 12.604 4.446 1.00 12.02 H new ATOM 0 HE ARG A 64 6.739 14.921 3.388 1.00 13.42 H new ATOM 0 HH11 ARG A 64 3.593 14.004 4.773 1.00 52.03 H new ATOM 0 HH12 ARG A 64 3.273 15.629 5.388 1.00 52.03 H new ATOM 0 HH21 ARG A 64 6.278 17.004 4.159 1.00 4.03 H new ATOM 0 HH22 ARG A 64 4.780 17.313 5.043 1.00 4.03 H new ATOM 984 N LEU A 65 6.580 8.186 0.909 1.00 23.21 N ATOM 985 CA LEU A 65 6.143 6.774 0.787 1.00 72.34 C ATOM 986 C LEU A 65 7.358 5.813 0.723 1.00 54.43 C ATOM 987 O LEU A 65 7.310 4.694 1.263 1.00 25.32 O ATOM 988 CB LEU A 65 5.226 6.661 -0.484 1.00 22.14 C ATOM 989 CG LEU A 65 4.385 5.347 -0.712 1.00 24.14 C ATOM 990 CD1 LEU A 65 5.215 4.160 -1.241 1.00 70.21 C ATOM 991 CD2 LEU A 65 3.599 4.959 0.555 1.00 24.43 C ATOM 0 H LEU A 65 6.182 8.783 0.184 1.00 23.21 H new ATOM 0 HA LEU A 65 5.575 6.475 1.668 1.00 72.34 H new ATOM 0 HB2 LEU A 65 4.527 7.497 -0.460 1.00 22.14 H new ATOM 0 HB3 LEU A 65 5.860 6.801 -1.359 1.00 22.14 H new ATOM 0 HG LEU A 65 3.674 5.585 -1.503 1.00 24.14 H new ATOM 0 HD11 LEU A 65 4.567 3.293 -1.373 1.00 70.21 H new ATOM 0 HD12 LEU A 65 5.663 4.427 -2.198 1.00 70.21 H new ATOM 0 HD13 LEU A 65 6.002 3.920 -0.527 1.00 70.21 H new ATOM 0 HD21 LEU A 65 3.029 4.049 0.365 1.00 24.43 H new ATOM 0 HD22 LEU A 65 4.295 4.787 1.376 1.00 24.43 H new ATOM 0 HD23 LEU A 65 2.916 5.766 0.821 1.00 24.43 H new ATOM 1003 N THR A 66 8.443 6.287 0.090 1.00 13.30 N ATOM 1004 CA THR A 66 9.663 5.498 -0.127 1.00 12.21 C ATOM 1005 C THR A 66 10.365 5.128 1.198 1.00 63.33 C ATOM 1006 O THR A 66 11.000 4.077 1.298 1.00 13.30 O ATOM 1007 CB THR A 66 10.663 6.274 -1.034 1.00 64.34 C ATOM 1008 OG1 THR A 66 11.173 7.421 -0.347 1.00 64.20 O ATOM 1009 CG2 THR A 66 10.001 6.720 -2.346 1.00 73.01 C ATOM 0 H THR A 66 8.497 7.233 -0.287 1.00 13.30 H new ATOM 0 HA THR A 66 9.354 4.575 -0.618 1.00 12.21 H new ATOM 0 HB THR A 66 11.482 5.596 -1.272 1.00 64.34 H new ATOM 0 HG1 THR A 66 10.431 8.011 -0.100 1.00 64.20 H new ATOM 0 HG21 THR A 66 10.727 7.259 -2.955 1.00 73.01 H new ATOM 0 HG22 THR A 66 9.648 5.845 -2.891 1.00 73.01 H new ATOM 0 HG23 THR A 66 9.157 7.374 -2.124 1.00 73.01 H new ATOM 1017 N GLY A 67 10.237 6.025 2.192 1.00 33.30 N ATOM 1018 CA GLY A 67 10.821 5.845 3.528 1.00 10.21 C ATOM 1019 C GLY A 67 10.209 4.701 4.310 1.00 3.13 C ATOM 1020 O GLY A 67 10.921 4.008 5.041 1.00 60.41 O ATOM 0 H GLY A 67 9.722 6.899 2.088 1.00 33.30 H new ATOM 0 HA2 GLY A 67 11.892 5.672 3.426 1.00 10.21 H new ATOM 0 HA3 GLY A 67 10.699 6.768 4.095 1.00 10.21 H new ATOM 1024 N GLN A 68 8.889 4.501 4.144 1.00 64.34 N ATOM 1025 CA GLN A 68 8.182 3.326 4.696 1.00 53.45 C ATOM 1026 C GLN A 68 8.809 2.028 4.140 1.00 62.14 C ATOM 1027 O GLN A 68 9.077 1.072 4.884 1.00 45.22 O ATOM 1028 CB GLN A 68 6.656 3.364 4.367 1.00 60.11 C ATOM 1029 CG GLN A 68 5.785 4.271 5.268 1.00 51.01 C ATOM 1030 CD GLN A 68 6.069 5.766 5.142 1.00 4.24 C ATOM 1031 OE1 GLN A 68 6.448 6.248 4.086 1.00 22.22 O ATOM 1032 NE2 GLN A 68 5.882 6.510 6.216 1.00 65.31 N ATOM 0 H GLN A 68 8.285 5.141 3.629 1.00 64.34 H new ATOM 0 HA GLN A 68 8.289 3.350 5.780 1.00 53.45 H new ATOM 0 HB2 GLN A 68 6.536 3.691 3.334 1.00 60.11 H new ATOM 0 HB3 GLN A 68 6.267 2.347 4.427 1.00 60.11 H new ATOM 0 HG2 GLN A 68 4.736 4.094 5.031 1.00 51.01 H new ATOM 0 HG3 GLN A 68 5.931 3.975 6.307 1.00 51.01 H new ATOM 0 HE21 GLN A 68 5.565 6.080 7.085 1.00 65.31 H new ATOM 0 HE22 GLN A 68 6.055 7.515 6.177 1.00 65.31 H new ATOM 1041 N LEU A 69 9.080 2.040 2.827 1.00 1.33 N ATOM 1042 CA LEU A 69 9.692 0.909 2.114 1.00 1.03 C ATOM 1043 C LEU A 69 11.153 0.703 2.537 1.00 4.23 C ATOM 1044 O LEU A 69 11.601 -0.435 2.620 1.00 74.44 O ATOM 1045 CB LEU A 69 9.560 1.142 0.594 1.00 24.03 C ATOM 1046 CG LEU A 69 8.090 1.142 0.079 1.00 51.33 C ATOM 1047 CD1 LEU A 69 8.002 1.689 -1.348 1.00 34.13 C ATOM 1048 CD2 LEU A 69 7.470 -0.271 0.193 1.00 45.31 C ATOM 0 H LEU A 69 8.880 2.839 2.226 1.00 1.33 H new ATOM 0 HA LEU A 69 9.166 -0.009 2.376 1.00 1.03 H new ATOM 0 HB2 LEU A 69 10.023 2.096 0.341 1.00 24.03 H new ATOM 0 HB3 LEU A 69 10.119 0.368 0.068 1.00 24.03 H new ATOM 0 HG LEU A 69 7.507 1.810 0.713 1.00 51.33 H new ATOM 0 HD11 LEU A 69 6.964 1.676 -1.679 1.00 34.13 H new ATOM 0 HD12 LEU A 69 8.377 2.712 -1.369 1.00 34.13 H new ATOM 0 HD13 LEU A 69 8.603 1.069 -2.013 1.00 34.13 H new ATOM 0 HD21 LEU A 69 6.443 -0.248 -0.172 1.00 45.31 H new ATOM 0 HD22 LEU A 69 8.052 -0.973 -0.404 1.00 45.31 H new ATOM 0 HD23 LEU A 69 7.477 -0.589 1.236 1.00 45.31 H new ATOM 1060 N HIS A 70 11.863 1.809 2.860 1.00 74.05 N ATOM 1061 CA HIS A 70 13.262 1.753 3.354 1.00 35.14 C ATOM 1062 C HIS A 70 13.339 0.983 4.685 1.00 54.13 C ATOM 1063 O HIS A 70 14.209 0.126 4.863 1.00 71.21 O ATOM 1064 CB HIS A 70 13.864 3.170 3.554 1.00 55.13 C ATOM 1065 CG HIS A 70 14.039 3.994 2.305 1.00 1.41 C ATOM 1066 ND1 HIS A 70 13.974 5.374 2.309 1.00 15.33 N ATOM 1067 CD2 HIS A 70 14.327 3.642 1.031 1.00 4.13 C ATOM 1068 CE1 HIS A 70 14.211 5.826 1.097 1.00 34.32 C ATOM 1069 NE2 HIS A 70 14.434 4.800 0.303 1.00 61.42 N ATOM 0 H HIS A 70 11.489 2.755 2.787 1.00 74.05 H new ATOM 0 HA HIS A 70 13.844 1.234 2.592 1.00 35.14 H new ATOM 0 HB2 HIS A 70 13.224 3.721 4.243 1.00 55.13 H new ATOM 0 HB3 HIS A 70 14.836 3.066 4.036 1.00 55.13 H new ATOM 0 HD2 HIS A 70 14.450 2.636 0.657 1.00 4.13 H new ATOM 0 HE1 HIS A 70 14.221 6.865 0.802 1.00 34.32 H new ATOM 0 HE2 HIS A 70 14.651 4.857 -0.692 1.00 61.42 H new ATOM 1078 N GLN A 71 12.396 1.290 5.600 1.00 51.42 N ATOM 1079 CA GLN A 71 12.307 0.631 6.924 1.00 45.22 C ATOM 1080 C GLN A 71 11.759 -0.809 6.792 1.00 10.23 C ATOM 1081 O GLN A 71 11.878 -1.607 7.721 1.00 1.43 O ATOM 1082 CB GLN A 71 11.419 1.462 7.891 1.00 34.14 C ATOM 1083 CG GLN A 71 11.838 2.946 8.033 1.00 42.30 C ATOM 1084 CD GLN A 71 11.112 3.697 9.157 1.00 63.32 C ATOM 1085 OE1 GLN A 71 9.985 3.371 9.531 1.00 55.01 O ATOM 1086 NE2 GLN A 71 11.739 4.733 9.682 1.00 73.24 N ATOM 0 H GLN A 71 11.678 1.997 5.445 1.00 51.42 H new ATOM 0 HA GLN A 71 13.314 0.575 7.339 1.00 45.22 H new ATOM 0 HB2 GLN A 71 10.387 1.421 7.542 1.00 34.14 H new ATOM 0 HB3 GLN A 71 11.441 0.996 8.876 1.00 34.14 H new ATOM 0 HG2 GLN A 71 12.912 2.994 8.213 1.00 42.30 H new ATOM 0 HG3 GLN A 71 11.651 3.457 7.089 1.00 42.30 H new ATOM 0 HE21 GLN A 71 12.672 4.983 9.355 1.00 73.24 H new ATOM 0 HE22 GLN A 71 11.290 5.283 10.414 1.00 73.24 H new ATOM 1095 N ALA A 72 11.136 -1.114 5.635 1.00 23.20 N ATOM 1096 CA ALA A 72 10.720 -2.487 5.268 1.00 10.14 C ATOM 1097 C ALA A 72 11.844 -3.236 4.510 1.00 11.15 C ATOM 1098 O ALA A 72 11.669 -4.396 4.118 1.00 32.53 O ATOM 1099 CB ALA A 72 9.427 -2.434 4.434 1.00 20.04 C ATOM 0 H ALA A 72 10.906 -0.416 4.927 1.00 23.20 H new ATOM 0 HA ALA A 72 10.525 -3.046 6.183 1.00 10.14 H new ATOM 0 HB1 ALA A 72 9.125 -3.447 4.166 1.00 20.04 H new ATOM 0 HB2 ALA A 72 8.637 -1.962 5.018 1.00 20.04 H new ATOM 0 HB3 ALA A 72 9.603 -1.856 3.527 1.00 20.04 H new ATOM 1105 N GLY A 73 12.990 -2.550 4.308 1.00 2.24 N ATOM 1106 CA GLY A 73 14.181 -3.146 3.688 1.00 61.24 C ATOM 1107 C GLY A 73 14.113 -3.201 2.168 1.00 11.31 C ATOM 1108 O GLY A 73 14.528 -4.189 1.569 1.00 43.42 O ATOM 0 H GLY A 73 13.110 -1.572 4.571 1.00 2.24 H new ATOM 0 HA2 GLY A 73 15.060 -2.573 3.984 1.00 61.24 H new ATOM 0 HA3 GLY A 73 14.315 -4.156 4.074 1.00 61.24 H new ATOM 1112 N TYR A 74 13.505 -2.175 1.556 1.00 21.33 N ATOM 1113 CA TYR A 74 13.412 -2.012 0.083 1.00 62.10 C ATOM 1114 C TYR A 74 14.019 -0.665 -0.319 1.00 51.04 C ATOM 1115 O TYR A 74 13.775 0.351 0.356 1.00 43.51 O ATOM 1116 CB TYR A 74 11.932 -2.069 -0.391 1.00 12.33 C ATOM 1117 CG TYR A 74 11.190 -3.327 0.061 1.00 53.31 C ATOM 1118 CD1 TYR A 74 11.582 -4.587 -0.389 1.00 12.54 C ATOM 1119 CD2 TYR A 74 10.118 -3.259 0.956 1.00 53.10 C ATOM 1120 CE1 TYR A 74 10.936 -5.726 0.041 1.00 52.55 C ATOM 1121 CE2 TYR A 74 9.467 -4.401 1.379 1.00 32.41 C ATOM 1122 CZ TYR A 74 9.884 -5.629 0.925 1.00 71.23 C ATOM 1123 OH TYR A 74 9.257 -6.775 1.363 1.00 34.40 O ATOM 0 H TYR A 74 13.054 -1.419 2.071 1.00 21.33 H new ATOM 0 HA TYR A 74 13.960 -2.827 -0.389 1.00 62.10 H new ATOM 0 HB2 TYR A 74 11.405 -1.192 -0.015 1.00 12.33 H new ATOM 0 HB3 TYR A 74 11.906 -2.014 -1.479 1.00 12.33 H new ATOM 0 HD1 TYR A 74 12.404 -4.672 -1.085 1.00 12.54 H new ATOM 0 HD2 TYR A 74 9.793 -2.296 1.323 1.00 53.10 H new ATOM 0 HE1 TYR A 74 11.255 -6.695 -0.315 1.00 52.55 H new ATOM 0 HE2 TYR A 74 8.634 -4.329 2.063 1.00 32.41 H new ATOM 0 HH TYR A 74 8.536 -6.537 1.983 1.00 34.40 H new ATOM 1133 N GLU A 75 14.798 -0.651 -1.412 1.00 30.25 N ATOM 1134 CA GLU A 75 15.294 0.595 -2.001 1.00 41.40 C ATOM 1135 C GLU A 75 14.162 1.231 -2.827 1.00 12.03 C ATOM 1136 O GLU A 75 13.521 0.553 -3.649 1.00 11.22 O ATOM 1137 CB GLU A 75 16.569 0.356 -2.862 1.00 4.53 C ATOM 1138 CG GLU A 75 16.412 -0.661 -4.015 1.00 64.50 C ATOM 1139 CD GLU A 75 17.574 -0.626 -5.022 1.00 52.24 C ATOM 1140 OE1 GLU A 75 17.621 0.305 -5.847 1.00 24.20 O ATOM 1141 OE2 GLU A 75 18.440 -1.525 -5.003 1.00 40.51 O1- ATOM 0 H GLU A 75 15.097 -1.493 -1.904 1.00 30.25 H new ATOM 0 HA GLU A 75 15.589 1.279 -1.205 1.00 41.40 H new ATOM 0 HB2 GLU A 75 16.886 1.310 -3.283 1.00 4.53 H new ATOM 0 HB3 GLU A 75 17.370 0.015 -2.206 1.00 4.53 H new ATOM 0 HG2 GLU A 75 16.334 -1.664 -3.597 1.00 64.50 H new ATOM 0 HG3 GLU A 75 15.479 -0.461 -4.541 1.00 64.50 H new ATOM 1148 N ALA A 76 13.906 2.522 -2.585 1.00 70.33 N ATOM 1149 CA ALA A 76 12.787 3.244 -3.198 1.00 75.30 C ATOM 1150 C ALA A 76 13.107 4.740 -3.275 1.00 43.33 C ATOM 1151 O ALA A 76 13.617 5.324 -2.314 1.00 71.03 O ATOM 1152 CB ALA A 76 11.494 2.987 -2.400 1.00 20.55 C ATOM 0 H ALA A 76 14.470 3.095 -1.958 1.00 70.33 H new ATOM 0 HA ALA A 76 12.634 2.880 -4.214 1.00 75.30 H new ATOM 0 HB1 ALA A 76 10.668 3.527 -2.862 1.00 20.55 H new ATOM 0 HB2 ALA A 76 11.274 1.919 -2.398 1.00 20.55 H new ATOM 0 HB3 ALA A 76 11.625 3.332 -1.374 1.00 20.55 H new ATOM 1158 N GLN A 77 12.825 5.341 -4.432 1.00 34.23 N ATOM 1159 CA GLN A 77 12.951 6.793 -4.677 1.00 51.31 C ATOM 1160 C GLN A 77 11.676 7.279 -5.391 1.00 12.24 C ATOM 1161 O GLN A 77 10.899 6.460 -5.897 1.00 53.11 O ATOM 1162 CB GLN A 77 14.224 7.114 -5.530 1.00 13.23 C ATOM 1163 CG GLN A 77 15.580 6.792 -4.853 1.00 44.22 C ATOM 1164 CD GLN A 77 15.823 7.529 -3.524 1.00 14.22 C ATOM 1165 OE1 GLN A 77 15.372 8.659 -3.310 1.00 54.35 O ATOM 1166 NE2 GLN A 77 16.539 6.885 -2.615 1.00 65.53 N ATOM 0 H GLN A 77 12.494 4.827 -5.248 1.00 34.23 H new ATOM 0 HA GLN A 77 13.064 7.314 -3.726 1.00 51.31 H new ATOM 0 HB2 GLN A 77 14.163 6.557 -6.465 1.00 13.23 H new ATOM 0 HB3 GLN A 77 14.209 8.173 -5.788 1.00 13.23 H new ATOM 0 HG2 GLN A 77 15.636 5.718 -4.673 1.00 44.22 H new ATOM 0 HG3 GLN A 77 16.385 7.042 -5.544 1.00 44.22 H new ATOM 0 HE21 GLN A 77 16.900 5.953 -2.817 1.00 65.53 H new ATOM 0 HE22 GLN A 77 16.730 7.321 -1.713 1.00 65.53 H new ATOM 1175 N LEU A 78 11.443 8.609 -5.379 1.00 44.24 N ATOM 1176 CA LEU A 78 10.337 9.251 -6.129 1.00 21.22 C ATOM 1177 C LEU A 78 10.390 8.863 -7.621 1.00 43.43 C ATOM 1178 O LEU A 78 9.348 8.634 -8.238 1.00 41.43 O ATOM 1179 CB LEU A 78 10.399 10.801 -5.953 1.00 14.23 C ATOM 1180 CG LEU A 78 9.500 11.665 -6.911 1.00 15.05 C ATOM 1181 CD1 LEU A 78 8.007 11.288 -6.816 1.00 34.43 C ATOM 1182 CD2 LEU A 78 9.715 13.177 -6.661 1.00 45.24 C ATOM 0 H LEU A 78 12.014 9.269 -4.851 1.00 44.24 H new ATOM 0 HA LEU A 78 9.389 8.895 -5.726 1.00 21.22 H new ATOM 0 HB2 LEU A 78 10.123 11.036 -4.925 1.00 14.23 H new ATOM 0 HB3 LEU A 78 11.434 11.116 -6.085 1.00 14.23 H new ATOM 0 HG LEU A 78 9.815 11.441 -7.930 1.00 15.05 H new ATOM 0 HD11 LEU A 78 7.430 11.913 -7.497 1.00 34.43 H new ATOM 0 HD12 LEU A 78 7.878 10.240 -7.088 1.00 34.43 H new ATOM 0 HD13 LEU A 78 7.657 11.443 -5.796 1.00 34.43 H new ATOM 0 HD21 LEU A 78 9.081 13.751 -7.337 1.00 45.24 H new ATOM 0 HD22 LEU A 78 9.456 13.416 -5.630 1.00 45.24 H new ATOM 0 HD23 LEU A 78 10.760 13.430 -6.840 1.00 45.24 H new ATOM 1194 N SER A 79 11.621 8.746 -8.153 1.00 25.13 N ATOM 1195 CA SER A 79 11.890 8.364 -9.554 1.00 0.45 C ATOM 1196 C SER A 79 11.263 6.997 -9.948 1.00 13.22 C ATOM 1197 O SER A 79 10.977 6.758 -11.127 1.00 11.33 O ATOM 1198 CB SER A 79 13.414 8.348 -9.780 1.00 20.11 C ATOM 1199 OG SER A 79 13.985 9.594 -9.416 1.00 63.51 O ATOM 0 H SER A 79 12.470 8.917 -7.614 1.00 25.13 H new ATOM 0 HA SER A 79 11.416 9.105 -10.198 1.00 0.45 H new ATOM 0 HB2 SER A 79 13.866 7.549 -9.192 1.00 20.11 H new ATOM 0 HB3 SER A 79 13.630 8.135 -10.827 1.00 20.11 H new ATOM 0 HG SER A 79 14.953 9.566 -9.564 1.00 63.51 H new ATOM 1205 N ASP A 80 11.036 6.132 -8.941 1.00 1.33 N ATOM 1206 CA ASP A 80 10.411 4.808 -9.120 1.00 30.24 C ATOM 1207 C ASP A 80 8.879 4.924 -9.340 1.00 73.44 C ATOM 1208 O ASP A 80 8.325 4.191 -10.150 1.00 53.41 O ATOM 1209 CB ASP A 80 10.718 3.897 -7.899 1.00 53.05 C ATOM 1210 CG ASP A 80 12.204 3.521 -7.758 1.00 53.20 C ATOM 1211 OD1 ASP A 80 12.988 4.348 -7.252 1.00 52.33 O ATOM 1212 OD2 ASP A 80 12.596 2.401 -8.153 1.00 10.01 O1- ATOM 0 H ASP A 80 11.283 6.335 -7.972 1.00 1.33 H new ATOM 0 HA ASP A 80 10.839 4.356 -10.015 1.00 30.24 H new ATOM 0 HB2 ASP A 80 10.394 4.403 -6.990 1.00 53.05 H new ATOM 0 HB3 ASP A 80 10.129 2.984 -7.982 1.00 53.05 H new ATOM 1217 N LEU A 81 8.200 5.842 -8.608 1.00 74.15 N ATOM 1218 CA LEU A 81 6.736 6.100 -8.805 1.00 5.11 C ATOM 1219 C LEU A 81 6.514 6.962 -10.058 1.00 21.15 C ATOM 1220 O LEU A 81 5.481 6.868 -10.736 1.00 13.13 O ATOM 1221 CB LEU A 81 6.078 6.811 -7.584 1.00 54.12 C ATOM 1222 CG LEU A 81 6.287 6.137 -6.180 1.00 51.30 C ATOM 1223 CD1 LEU A 81 7.541 6.690 -5.467 1.00 0.24 C ATOM 1224 CD2 LEU A 81 5.026 6.264 -5.298 1.00 3.20 C ATOM 0 H LEU A 81 8.630 6.415 -7.881 1.00 74.15 H new ATOM 0 HA LEU A 81 6.263 5.125 -8.920 1.00 5.11 H new ATOM 0 HB2 LEU A 81 6.464 7.829 -7.534 1.00 54.12 H new ATOM 0 HB3 LEU A 81 5.007 6.885 -7.770 1.00 54.12 H new ATOM 0 HG LEU A 81 6.456 5.074 -6.350 1.00 51.30 H new ATOM 0 HD11 LEU A 81 7.654 6.202 -4.499 1.00 0.24 H new ATOM 0 HD12 LEU A 81 8.423 6.495 -6.078 1.00 0.24 H new ATOM 0 HD13 LEU A 81 7.432 7.765 -5.320 1.00 0.24 H new ATOM 0 HD21 LEU A 81 5.206 5.787 -4.335 1.00 3.20 H new ATOM 0 HD22 LEU A 81 4.795 7.318 -5.143 1.00 3.20 H new ATOM 0 HD23 LEU A 81 4.186 5.777 -5.792 1.00 3.20 H new ATOM 1236 N PHE A 82 7.523 7.793 -10.332 1.00 24.12 N ATOM 1237 CA PHE A 82 7.546 8.736 -11.448 1.00 60.00 C ATOM 1238 C PHE A 82 7.663 7.958 -12.776 1.00 71.45 C ATOM 1239 O PHE A 82 7.109 8.366 -13.796 1.00 4.01 O ATOM 1240 CB PHE A 82 8.748 9.702 -11.243 1.00 43.43 C ATOM 1241 CG PHE A 82 8.769 10.947 -12.128 1.00 12.01 C ATOM 1242 CD1 PHE A 82 8.164 12.133 -11.701 1.00 13.30 C ATOM 1243 CD2 PHE A 82 9.403 10.945 -13.374 1.00 61.11 C ATOM 1244 CE1 PHE A 82 8.201 13.269 -12.483 1.00 43.04 C ATOM 1245 CE2 PHE A 82 9.435 12.083 -14.157 1.00 71.25 C ATOM 1246 CZ PHE A 82 8.830 13.244 -13.715 1.00 71.24 C ATOM 0 H PHE A 82 8.370 7.828 -9.765 1.00 24.12 H new ATOM 0 HA PHE A 82 6.626 9.320 -11.487 1.00 60.00 H new ATOM 0 HB2 PHE A 82 8.757 10.022 -10.201 1.00 43.43 H new ATOM 0 HB3 PHE A 82 9.669 9.144 -11.413 1.00 43.43 H new ATOM 0 HD1 PHE A 82 7.661 12.160 -10.746 1.00 13.30 H new ATOM 0 HD2 PHE A 82 9.875 10.041 -13.730 1.00 61.11 H new ATOM 0 HE1 PHE A 82 7.738 14.180 -12.133 1.00 43.04 H new ATOM 0 HE2 PHE A 82 9.933 12.065 -15.115 1.00 71.25 H new ATOM 0 HZ PHE A 82 8.848 14.131 -14.331 1.00 71.24 H new ATOM 1256 N ASN A 83 8.400 6.829 -12.739 1.00 71.43 N ATOM 1257 CA ASN A 83 8.576 5.942 -13.910 1.00 50.35 C ATOM 1258 C ASN A 83 7.529 4.805 -13.922 1.00 43.32 C ATOM 1259 O ASN A 83 7.115 4.362 -14.992 1.00 2.43 O ATOM 1260 CB ASN A 83 10.018 5.345 -13.927 1.00 25.24 C ATOM 1261 CG ASN A 83 10.356 4.564 -15.211 1.00 54.41 C ATOM 1262 OD1 ASN A 83 10.987 3.511 -15.167 1.00 3.24 O ATOM 1263 ND2 ASN A 83 9.990 5.105 -16.364 1.00 11.23 N ATOM 0 H ASN A 83 8.887 6.507 -11.903 1.00 71.43 H new ATOM 0 HA ASN A 83 8.428 6.544 -14.807 1.00 50.35 H new ATOM 0 HB2 ASN A 83 10.737 6.155 -13.806 1.00 25.24 H new ATOM 0 HB3 ASN A 83 10.137 4.683 -13.069 1.00 25.24 H new ATOM 0 HD21 ASN A 83 10.232 4.646 -17.242 1.00 11.23 H new ATOM 0 HD22 ASN A 83 9.466 5.980 -16.373 1.00 11.23 H new ATOM 1270 N HIS A 84 7.097 4.347 -12.726 1.00 15.15 N ATOM 1271 CA HIS A 84 6.121 3.234 -12.571 1.00 42.10 C ATOM 1272 C HIS A 84 4.937 3.713 -11.692 1.00 13.12 C ATOM 1273 O HIS A 84 4.989 3.580 -10.457 1.00 54.15 O ATOM 1274 CB HIS A 84 6.781 1.974 -11.923 1.00 72.20 C ATOM 1275 CG HIS A 84 8.071 1.518 -12.554 1.00 43.14 C ATOM 1276 ND1 HIS A 84 8.133 0.608 -13.587 1.00 55.03 N ATOM 1277 CD2 HIS A 84 9.360 1.856 -12.289 1.00 43.43 C ATOM 1278 CE1 HIS A 84 9.393 0.412 -13.928 1.00 31.22 C ATOM 1279 NE2 HIS A 84 10.154 1.157 -13.157 1.00 32.13 N ATOM 0 H HIS A 84 7.413 4.736 -11.837 1.00 15.15 H new ATOM 0 HA HIS A 84 5.766 2.951 -13.562 1.00 42.10 H new ATOM 0 HB2 HIS A 84 6.967 2.184 -10.870 1.00 72.20 H new ATOM 0 HB3 HIS A 84 6.067 1.151 -11.962 1.00 72.20 H new ATOM 0 HD2 HIS A 84 9.696 2.549 -11.532 1.00 43.43 H new ATOM 0 HE1 HIS A 84 9.740 -0.249 -14.709 1.00 31.22 H new ATOM 0 HE2 HIS A 84 11.172 1.206 -13.199 1.00 32.13 H new ATOM 1288 N PRO A 85 3.880 4.339 -12.301 1.00 12.11 N ATOM 1289 CA PRO A 85 2.668 4.774 -11.559 1.00 14.33 C ATOM 1290 C PRO A 85 1.785 3.584 -11.122 1.00 63.32 C ATOM 1291 O PRO A 85 1.008 3.698 -10.170 1.00 54.33 O ATOM 1292 CB PRO A 85 1.933 5.697 -12.574 1.00 72.15 C ATOM 1293 CG PRO A 85 2.922 5.942 -13.685 1.00 11.34 C ATOM 1294 CD PRO A 85 3.777 4.704 -13.733 1.00 63.43 C ATOM 0 HA PRO A 85 2.913 5.279 -10.625 1.00 14.33 H new ATOM 0 HB2 PRO A 85 1.028 5.222 -12.952 1.00 72.15 H new ATOM 0 HB3 PRO A 85 1.630 6.633 -12.105 1.00 72.15 H new ATOM 0 HG2 PRO A 85 2.414 6.107 -14.635 1.00 11.34 H new ATOM 0 HG3 PRO A 85 3.524 6.829 -13.488 1.00 11.34 H new ATOM 0 HD2 PRO A 85 3.315 3.912 -14.323 1.00 63.43 H new ATOM 0 HD3 PRO A 85 4.754 4.901 -14.174 1.00 63.43 H new ATOM 1302 N ARG A 86 1.894 2.462 -11.865 1.00 35.33 N ATOM 1303 CA ARG A 86 1.298 1.166 -11.482 1.00 52.33 C ATOM 1304 C ARG A 86 1.893 0.680 -10.139 1.00 60.22 C ATOM 1305 O ARG A 86 3.114 0.696 -9.966 1.00 45.42 O ATOM 1306 CB ARG A 86 1.557 0.105 -12.605 1.00 5.20 C ATOM 1307 CG ARG A 86 0.353 -0.270 -13.501 1.00 44.40 C ATOM 1308 CD ARG A 86 -0.343 0.943 -14.146 1.00 74.33 C ATOM 1309 NE ARG A 86 -1.311 0.540 -15.177 1.00 11.24 N ATOM 1310 CZ ARG A 86 -1.003 0.230 -16.449 1.00 15.32 C ATOM 1311 NH1 ARG A 86 0.259 0.256 -16.886 1.00 11.03 N1+ ATOM 1312 NH2 ARG A 86 -1.977 -0.102 -17.284 1.00 51.52 N ATOM 0 H ARG A 86 2.400 2.430 -12.750 1.00 35.33 H new ATOM 0 HA ARG A 86 0.223 1.295 -11.360 1.00 52.33 H new ATOM 0 HB2 ARG A 86 2.355 0.478 -13.247 1.00 5.20 H new ATOM 0 HB3 ARG A 86 1.926 -0.806 -12.133 1.00 5.20 H new ATOM 0 HG2 ARG A 86 0.693 -0.943 -14.288 1.00 44.40 H new ATOM 0 HG3 ARG A 86 -0.375 -0.820 -12.904 1.00 44.40 H new ATOM 0 HD2 ARG A 86 -0.854 1.520 -13.375 1.00 74.33 H new ATOM 0 HD3 ARG A 86 0.407 1.598 -14.589 1.00 74.33 H new ATOM 0 HE ARG A 86 -2.293 0.492 -14.906 1.00 11.24 H new ATOM 0 HH11 ARG A 86 1.014 0.515 -16.250 1.00 11.03 H new ATOM 0 HH12 ARG A 86 0.468 0.017 -17.855 1.00 11.03 H new ATOM 0 HH21 ARG A 86 -2.944 -0.120 -16.959 1.00 51.52 H new ATOM 0 HH22 ARG A 86 -1.760 -0.340 -18.252 1.00 51.52 H new ATOM 1326 N LEU A 87 1.019 0.218 -9.225 1.00 52.23 N ATOM 1327 CA LEU A 87 1.405 -0.237 -7.877 1.00 35.35 C ATOM 1328 C LEU A 87 2.287 -1.490 -7.940 1.00 4.43 C ATOM 1329 O LEU A 87 3.325 -1.539 -7.291 1.00 70.10 O ATOM 1330 CB LEU A 87 0.125 -0.480 -7.032 1.00 71.12 C ATOM 1331 CG LEU A 87 0.307 -0.811 -5.497 1.00 12.14 C ATOM 1332 CD1 LEU A 87 -0.945 -0.414 -4.704 1.00 51.01 C ATOM 1333 CD2 LEU A 87 0.630 -2.304 -5.226 1.00 40.12 C ATOM 0 H LEU A 87 0.017 0.150 -9.403 1.00 52.23 H new ATOM 0 HA LEU A 87 2.001 0.539 -7.397 1.00 35.35 H new ATOM 0 HB2 LEU A 87 -0.502 0.408 -7.111 1.00 71.12 H new ATOM 0 HB3 LEU A 87 -0.427 -1.302 -7.489 1.00 71.12 H new ATOM 0 HG LEU A 87 1.164 -0.225 -5.166 1.00 12.14 H new ATOM 0 HD11 LEU A 87 -0.798 -0.650 -3.650 1.00 51.01 H new ATOM 0 HD12 LEU A 87 -1.122 0.656 -4.815 1.00 51.01 H new ATOM 0 HD13 LEU A 87 -1.806 -0.965 -5.083 1.00 51.01 H new ATOM 0 HD21 LEU A 87 0.743 -2.463 -4.154 1.00 40.12 H new ATOM 0 HD22 LEU A 87 -0.182 -2.926 -5.602 1.00 40.12 H new ATOM 0 HD23 LEU A 87 1.557 -2.573 -5.732 1.00 40.12 H new ATOM 1345 N ALA A 88 1.846 -2.495 -8.723 1.00 11.20 N ATOM 1346 CA ALA A 88 2.530 -3.805 -8.804 1.00 54.51 C ATOM 1347 C ALA A 88 3.869 -3.709 -9.558 1.00 72.31 C ATOM 1348 O ALA A 88 4.778 -4.503 -9.318 1.00 71.01 O ATOM 1349 CB ALA A 88 1.614 -4.852 -9.453 1.00 4.35 C ATOM 0 H ALA A 88 1.016 -2.425 -9.311 1.00 11.20 H new ATOM 0 HA ALA A 88 2.755 -4.120 -7.785 1.00 54.51 H new ATOM 0 HB1 ALA A 88 2.134 -5.809 -9.504 1.00 4.35 H new ATOM 0 HB2 ALA A 88 0.708 -4.963 -8.857 1.00 4.35 H new ATOM 0 HB3 ALA A 88 1.349 -4.529 -10.460 1.00 4.35 H new ATOM 1355 N ASP A 89 3.970 -2.722 -10.462 1.00 21.05 N ATOM 1356 CA ASP A 89 5.207 -2.448 -11.215 1.00 73.42 C ATOM 1357 C ASP A 89 6.181 -1.609 -10.358 1.00 74.44 C ATOM 1358 O ASP A 89 7.405 -1.727 -10.484 1.00 30.21 O ATOM 1359 CB ASP A 89 4.876 -1.726 -12.545 1.00 52.41 C ATOM 1360 CG ASP A 89 4.045 -2.591 -13.528 1.00 34.03 C ATOM 1361 OD1 ASP A 89 4.567 -2.995 -14.592 1.00 34.35 O ATOM 1362 OD2 ASP A 89 2.867 -2.878 -13.229 1.00 52.34 O1- ATOM 0 H ASP A 89 3.201 -2.093 -10.692 1.00 21.05 H new ATOM 0 HA ASP A 89 5.693 -3.394 -11.453 1.00 73.42 H new ATOM 0 HB2 ASP A 89 4.327 -0.811 -12.325 1.00 52.41 H new ATOM 0 HB3 ASP A 89 5.806 -1.431 -13.030 1.00 52.41 H new ATOM 1367 N PHE A 90 5.613 -0.755 -9.487 1.00 40.31 N ATOM 1368 CA PHE A 90 6.378 -0.024 -8.461 1.00 64.41 C ATOM 1369 C PHE A 90 6.834 -0.999 -7.355 1.00 55.44 C ATOM 1370 O PHE A 90 7.903 -0.828 -6.768 1.00 71.35 O ATOM 1371 CB PHE A 90 5.543 1.156 -7.878 1.00 13.53 C ATOM 1372 CG PHE A 90 6.193 1.858 -6.687 1.00 70.33 C ATOM 1373 CD1 PHE A 90 5.562 1.902 -5.448 1.00 34.25 C ATOM 1374 CD2 PHE A 90 7.462 2.434 -6.799 1.00 61.20 C ATOM 1375 CE1 PHE A 90 6.167 2.493 -4.364 1.00 71.14 C ATOM 1376 CE2 PHE A 90 8.065 3.031 -5.710 1.00 55.13 C ATOM 1377 CZ PHE A 90 7.420 3.058 -4.495 1.00 2.52 C ATOM 0 H PHE A 90 4.613 -0.553 -9.475 1.00 40.31 H new ATOM 0 HA PHE A 90 7.266 0.409 -8.922 1.00 64.41 H new ATOM 0 HB2 PHE A 90 5.371 1.888 -8.667 1.00 13.53 H new ATOM 0 HB3 PHE A 90 4.566 0.779 -7.574 1.00 13.53 H new ATOM 0 HD1 PHE A 90 4.581 1.465 -5.336 1.00 34.25 H new ATOM 0 HD2 PHE A 90 7.976 2.412 -7.748 1.00 61.20 H new ATOM 0 HE1 PHE A 90 5.662 2.515 -3.410 1.00 71.14 H new ATOM 0 HE2 PHE A 90 9.043 3.477 -5.812 1.00 55.13 H new ATOM 0 HZ PHE A 90 7.894 3.522 -3.643 1.00 2.52 H new ATOM 1387 N ALA A 91 6.034 -2.039 -7.113 1.00 44.42 N ATOM 1388 CA ALA A 91 6.374 -3.104 -6.167 1.00 12.33 C ATOM 1389 C ALA A 91 7.500 -3.972 -6.755 1.00 0.10 C ATOM 1390 O ALA A 91 8.404 -4.402 -6.039 1.00 73.13 O ATOM 1391 CB ALA A 91 5.127 -3.937 -5.841 1.00 43.22 C ATOM 0 H ALA A 91 5.130 -2.167 -7.568 1.00 44.42 H new ATOM 0 HA ALA A 91 6.732 -2.669 -5.234 1.00 12.33 H new ATOM 0 HB1 ALA A 91 5.391 -4.726 -5.137 1.00 43.22 H new ATOM 0 HB2 ALA A 91 4.366 -3.295 -5.398 1.00 43.22 H new ATOM 0 HB3 ALA A 91 4.738 -4.383 -6.756 1.00 43.22 H new ATOM 1397 N ALA A 92 7.448 -4.170 -8.086 1.00 44.44 N ATOM 1398 CA ALA A 92 8.446 -4.955 -8.832 1.00 0.22 C ATOM 1399 C ALA A 92 9.838 -4.281 -8.850 1.00 24.23 C ATOM 1400 O ALA A 92 10.859 -4.975 -8.863 1.00 22.24 O ATOM 1401 CB ALA A 92 7.952 -5.201 -10.266 1.00 12.21 C ATOM 0 H ALA A 92 6.709 -3.788 -8.675 1.00 44.44 H new ATOM 0 HA ALA A 92 8.563 -5.908 -8.316 1.00 0.22 H new ATOM 0 HB1 ALA A 92 8.695 -5.782 -10.812 1.00 12.21 H new ATOM 0 HB2 ALA A 92 7.011 -5.750 -10.237 1.00 12.21 H new ATOM 0 HB3 ALA A 92 7.799 -4.245 -10.767 1.00 12.21 H new ATOM 1407 N THR A 93 9.875 -2.928 -8.853 1.00 0.21 N ATOM 1408 CA THR A 93 11.148 -2.162 -8.906 1.00 51.10 C ATOM 1409 C THR A 93 11.799 -2.021 -7.511 1.00 21.53 C ATOM 1410 O THR A 93 12.921 -1.504 -7.389 1.00 35.52 O ATOM 1411 CB THR A 93 10.965 -0.757 -9.591 1.00 63.43 C ATOM 1412 OG1 THR A 93 12.245 -0.124 -9.795 1.00 62.22 O ATOM 1413 CG2 THR A 93 10.060 0.190 -8.797 1.00 1.34 C ATOM 0 H THR A 93 9.040 -2.343 -8.819 1.00 0.21 H new ATOM 0 HA THR A 93 11.830 -2.742 -9.528 1.00 51.10 H new ATOM 0 HB THR A 93 10.479 -0.950 -10.547 1.00 63.43 H new ATOM 0 HG1 THR A 93 12.302 0.684 -9.243 1.00 62.22 H new ATOM 0 HG21 THR A 93 9.976 1.140 -9.324 1.00 1.34 H new ATOM 0 HG22 THR A 93 9.071 -0.255 -8.692 1.00 1.34 H new ATOM 0 HG23 THR A 93 10.488 0.360 -7.809 1.00 1.34 H new ATOM 1421 N LEU A 94 11.099 -2.500 -6.466 1.00 22.25 N ATOM 1422 CA LEU A 94 11.655 -2.554 -5.107 1.00 5.30 C ATOM 1423 C LEU A 94 12.573 -3.773 -4.973 1.00 63.41 C ATOM 1424 O LEU A 94 12.138 -4.915 -5.166 1.00 51.23 O ATOM 1425 CB LEU A 94 10.535 -2.620 -4.047 1.00 35.43 C ATOM 1426 CG LEU A 94 9.497 -1.470 -4.095 1.00 1.41 C ATOM 1427 CD1 LEU A 94 8.441 -1.644 -3.000 1.00 10.34 C ATOM 1428 CD2 LEU A 94 10.169 -0.084 -4.023 1.00 72.11 C ATOM 0 H LEU A 94 10.146 -2.855 -6.540 1.00 22.25 H new ATOM 0 HA LEU A 94 12.229 -1.643 -4.936 1.00 5.30 H new ATOM 0 HB2 LEU A 94 10.007 -3.567 -4.161 1.00 35.43 H new ATOM 0 HB3 LEU A 94 10.995 -2.629 -3.059 1.00 35.43 H new ATOM 0 HG LEU A 94 8.991 -1.523 -5.059 1.00 1.41 H new ATOM 0 HD11 LEU A 94 7.723 -0.825 -3.053 1.00 10.34 H new ATOM 0 HD12 LEU A 94 7.922 -2.592 -3.143 1.00 10.34 H new ATOM 0 HD13 LEU A 94 8.925 -1.639 -2.023 1.00 10.34 H new ATOM 0 HD21 LEU A 94 9.405 0.693 -4.060 1.00 72.11 H new ATOM 0 HD22 LEU A 94 10.729 0.001 -3.092 1.00 72.11 H new ATOM 0 HD23 LEU A 94 10.849 0.035 -4.867 1.00 72.11 H new ATOM 1440 N ARG A 95 13.837 -3.510 -4.646 1.00 33.33 N ATOM 1441 CA ARG A 95 14.872 -4.538 -4.474 1.00 42.55 C ATOM 1442 C ARG A 95 15.262 -4.544 -2.990 1.00 0.13 C ATOM 1443 O ARG A 95 15.447 -3.468 -2.408 1.00 74.40 O ATOM 1444 CB ARG A 95 16.082 -4.202 -5.391 1.00 11.44 C ATOM 1445 CG ARG A 95 15.668 -3.815 -6.835 1.00 3.42 C ATOM 1446 CD ARG A 95 16.814 -3.226 -7.673 1.00 31.42 C ATOM 1447 NE ARG A 95 16.324 -2.656 -8.947 1.00 14.40 N ATOM 1448 CZ ARG A 95 16.005 -1.362 -9.147 1.00 34.01 C ATOM 1449 NH1 ARG A 95 16.115 -0.465 -8.173 1.00 45.31 N1+ ATOM 1450 NH2 ARG A 95 15.568 -0.972 -10.336 1.00 30.53 N ATOM 0 H ARG A 95 14.180 -2.562 -4.490 1.00 33.33 H new ATOM 0 HA ARG A 95 14.516 -5.529 -4.757 1.00 42.55 H new ATOM 0 HB2 ARG A 95 16.646 -3.381 -4.950 1.00 11.44 H new ATOM 0 HB3 ARG A 95 16.750 -5.063 -5.430 1.00 11.44 H new ATOM 0 HG2 ARG A 95 15.278 -4.699 -7.340 1.00 3.42 H new ATOM 0 HG3 ARG A 95 14.855 -3.090 -6.788 1.00 3.42 H new ATOM 0 HD2 ARG A 95 17.323 -2.451 -7.100 1.00 31.42 H new ATOM 0 HD3 ARG A 95 17.549 -4.003 -7.881 1.00 31.42 H new ATOM 0 HE ARG A 95 16.219 -3.293 -9.737 1.00 14.40 H new ATOM 0 HH11 ARG A 95 16.447 -0.751 -7.252 1.00 45.31 H new ATOM 0 HH12 ARG A 95 15.868 0.509 -8.347 1.00 45.31 H new ATOM 0 HH21 ARG A 95 15.475 -1.650 -11.093 1.00 30.53 H new ATOM 0 HH22 ARG A 95 15.325 0.006 -10.494 1.00 30.53 H new ATOM 1464 N LYS A 96 15.354 -5.733 -2.371 1.00 73.11 N ATOM 1465 CA LYS A 96 15.570 -5.849 -0.922 1.00 72.24 C ATOM 1466 C LYS A 96 16.952 -5.318 -0.501 1.00 33.53 C ATOM 1467 O LYS A 96 17.988 -5.943 -0.764 1.00 35.13 O ATOM 1468 CB LYS A 96 15.347 -7.305 -0.444 1.00 3.24 C ATOM 1469 CG LYS A 96 13.889 -7.782 -0.605 1.00 43.30 C ATOM 1470 CD LYS A 96 13.647 -9.189 -0.029 1.00 3.25 C ATOM 1471 CE LYS A 96 12.185 -9.635 -0.159 1.00 62.43 C ATOM 1472 NZ LYS A 96 11.954 -10.968 0.467 1.00 22.24 N1+ ATOM 0 H LYS A 96 15.282 -6.628 -2.854 1.00 73.11 H new ATOM 0 HA LYS A 96 14.829 -5.219 -0.429 1.00 72.24 H new ATOM 0 HB2 LYS A 96 16.004 -7.969 -1.006 1.00 3.24 H new ATOM 0 HB3 LYS A 96 15.635 -7.384 0.604 1.00 3.24 H new ATOM 0 HG2 LYS A 96 13.225 -7.074 -0.110 1.00 43.30 H new ATOM 0 HG3 LYS A 96 13.627 -7.779 -1.663 1.00 43.30 H new ATOM 0 HD2 LYS A 96 14.288 -9.904 -0.544 1.00 3.25 H new ATOM 0 HD3 LYS A 96 13.935 -9.202 1.022 1.00 3.25 H new ATOM 0 HE2 LYS A 96 11.537 -8.896 0.311 1.00 62.43 H new ATOM 0 HE3 LYS A 96 11.910 -9.676 -1.213 1.00 62.43 H new ATOM 0 HZ1 LYS A 96 10.955 -11.234 0.358 1.00 22.24 H new ATOM 0 HZ2 LYS A 96 12.554 -11.679 0.002 1.00 22.24 H new ATOM 0 HZ3 LYS A 96 12.192 -10.923 1.478 1.00 22.24 H new ATOM 1486 N THR A 97 16.926 -4.134 0.131 1.00 64.33 N ATOM 1487 CA THR A 97 18.095 -3.458 0.685 1.00 24.42 C ATOM 1488 C THR A 97 18.617 -4.211 1.914 1.00 43.32 C ATOM 1489 O THR A 97 17.814 -4.706 2.720 1.00 4.33 O ATOM 1490 CB THR A 97 17.716 -1.993 1.066 1.00 24.15 C ATOM 1491 OG1 THR A 97 17.111 -1.370 -0.066 1.00 55.25 O ATOM 1492 CG2 THR A 97 18.926 -1.153 1.507 1.00 60.14 C ATOM 0 H THR A 97 16.062 -3.610 0.271 1.00 64.33 H new ATOM 0 HA THR A 97 18.886 -3.441 -0.065 1.00 24.42 H new ATOM 0 HB THR A 97 17.032 -2.043 1.913 1.00 24.15 H new ATOM 0 HG1 THR A 97 16.866 -0.448 0.160 1.00 55.25 H new ATOM 0 HG21 THR A 97 18.597 -0.145 1.759 1.00 60.14 H new ATOM 0 HG22 THR A 97 19.389 -1.612 2.381 1.00 60.14 H new ATOM 0 HG23 THR A 97 19.652 -1.106 0.695 1.00 60.14 H new