USER MOD reduce.3.24.130724 H: found=0, std=0, add=567, rem=0, adj=11 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 43 THR OG1 : rot 150:sc= 0.58 USER MOD Set 1.2: A 55 GLN : amide:sc= -0.297 X(o=0.28,f=0.72) USER MOD Set 2.1: A 47 THR OG1 : rot 180:sc= 0.87 USER MOD Set 2.2: A 50 THR OG1 : rot 69:sc= 1.25 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.072) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 39 GLN : amide:sc= -0.0165 X(o=-0.017,f=-0.017) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 67:sc= 1.2 USER MOD Single : A 66 THR OG1 : rot -67:sc= 0.225 USER MOD Single : A 68 GLN : amide:sc= -0.372 K(o=-0.37,f=-2.4) USER MOD Single : A 70 HIS : no HD1:sc= -0.0814 X(o=-0.081,f=-0.55) USER MOD Single : A 71 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 77 GLN : amide:sc= -0.0325 X(o=-0.033,f=-0.46) USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD Single : A 83 ASN : amide:sc= -0.368 X(o=-0.37,f=0) USER MOD Single : A 84 HIS : no HD1:sc= -0.188 K(o=-0.19,f=-2.4!) USER MOD Single : A 93 THR OG1 : rot -26:sc= 0.451 USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 97 THR OG1 : rot 180:sc= -0.961 USER MOD ----------------------------------------------------------------- ATOM 353 N LEU A 24 -7.314 -6.291 -7.717 1.00 70.13 N ATOM 354 CA LEU A 24 -6.648 -6.312 -6.394 1.00 15.42 C ATOM 355 C LEU A 24 -5.248 -6.991 -6.491 1.00 54.23 C ATOM 356 O LEU A 24 -5.151 -8.116 -7.005 1.00 53.50 O ATOM 357 CB LEU A 24 -7.597 -7.030 -5.367 1.00 23.13 C ATOM 358 CG LEU A 24 -7.320 -6.818 -3.821 1.00 54.24 C ATOM 359 CD1 LEU A 24 -8.610 -7.052 -2.988 1.00 23.24 C ATOM 360 CD2 LEU A 24 -6.169 -7.716 -3.290 1.00 25.41 C ATOM 0 HA LEU A 24 -6.468 -5.295 -6.044 1.00 15.42 H new ATOM 0 HB2 LEU A 24 -8.617 -6.704 -5.571 1.00 23.13 H new ATOM 0 HB3 LEU A 24 -7.558 -8.100 -5.569 1.00 23.13 H new ATOM 0 HG LEU A 24 -7.002 -5.782 -3.704 1.00 54.24 H new ATOM 0 HD11 LEU A 24 -8.393 -6.900 -1.931 1.00 23.24 H new ATOM 0 HD12 LEU A 24 -9.380 -6.349 -3.305 1.00 23.24 H new ATOM 0 HD13 LEU A 24 -8.963 -8.071 -3.143 1.00 23.24 H new ATOM 0 HD21 LEU A 24 -6.023 -7.529 -2.226 1.00 25.41 H new ATOM 0 HD22 LEU A 24 -6.426 -8.764 -3.442 1.00 25.41 H new ATOM 0 HD23 LEU A 24 -5.250 -7.485 -3.828 1.00 25.41 H new ATOM 372 N PRO A 25 -4.149 -6.318 -5.990 1.00 3.20 N ATOM 373 CA PRO A 25 -2.771 -6.836 -6.107 1.00 15.23 C ATOM 374 C PRO A 25 -2.463 -7.891 -5.017 1.00 10.44 C ATOM 375 O PRO A 25 -2.700 -7.663 -3.825 1.00 65.24 O ATOM 376 CB PRO A 25 -1.919 -5.558 -5.950 1.00 54.21 C ATOM 377 CG PRO A 25 -2.705 -4.680 -5.020 1.00 73.12 C ATOM 378 CD PRO A 25 -4.172 -5.014 -5.252 1.00 44.30 C ATOM 0 HA PRO A 25 -2.578 -7.361 -7.042 1.00 15.23 H new ATOM 0 HB2 PRO A 25 -0.935 -5.787 -5.540 1.00 54.21 H new ATOM 0 HB3 PRO A 25 -1.758 -5.070 -6.911 1.00 54.21 H new ATOM 0 HG2 PRO A 25 -2.424 -4.863 -3.983 1.00 73.12 H new ATOM 0 HG3 PRO A 25 -2.510 -3.627 -5.222 1.00 73.12 H new ATOM 0 HD2 PRO A 25 -4.713 -5.101 -4.310 1.00 44.30 H new ATOM 0 HD3 PRO A 25 -4.668 -4.237 -5.834 1.00 44.30 H new ATOM 386 N GLN A 26 -1.919 -9.043 -5.433 1.00 23.25 N ATOM 387 CA GLN A 26 -1.834 -10.249 -4.586 1.00 65.11 C ATOM 388 C GLN A 26 -0.437 -10.889 -4.710 1.00 1.14 C ATOM 389 O GLN A 26 -0.152 -11.601 -5.676 1.00 24.32 O ATOM 390 CB GLN A 26 -2.961 -11.261 -4.985 1.00 40.32 C ATOM 391 CG GLN A 26 -4.402 -10.751 -4.727 1.00 4.01 C ATOM 392 CD GLN A 26 -5.494 -11.657 -5.303 1.00 1.43 C ATOM 393 OE1 GLN A 26 -5.978 -12.582 -4.649 1.00 43.54 O ATOM 394 NE2 GLN A 26 -5.890 -11.394 -6.532 1.00 74.32 N ATOM 0 H GLN A 26 -1.525 -9.169 -6.365 1.00 23.25 H new ATOM 0 HA GLN A 26 -1.982 -9.969 -3.543 1.00 65.11 H new ATOM 0 HB2 GLN A 26 -2.858 -11.502 -6.043 1.00 40.32 H new ATOM 0 HB3 GLN A 26 -2.812 -12.188 -4.431 1.00 40.32 H new ATOM 0 HG2 GLN A 26 -4.555 -10.653 -3.652 1.00 4.01 H new ATOM 0 HG3 GLN A 26 -4.506 -9.755 -5.156 1.00 4.01 H new ATOM 0 HE21 GLN A 26 -5.470 -10.621 -7.049 1.00 74.32 H new ATOM 0 HE22 GLN A 26 -6.616 -11.963 -6.967 1.00 74.32 H new ATOM 403 N GLY A 27 0.424 -10.589 -3.733 1.00 31.41 N ATOM 404 CA GLY A 27 1.777 -11.141 -3.637 1.00 21.34 C ATOM 405 C GLY A 27 2.494 -10.572 -2.423 1.00 51.41 C ATOM 406 O GLY A 27 1.972 -9.650 -1.789 1.00 3.13 O ATOM 0 H GLY A 27 0.196 -9.946 -2.975 1.00 31.41 H new ATOM 0 HA2 GLY A 27 1.729 -12.227 -3.564 1.00 21.34 H new ATOM 0 HA3 GLY A 27 2.338 -10.907 -4.542 1.00 21.34 H new ATOM 410 N ASP A 28 3.699 -11.090 -2.120 1.00 13.12 N ATOM 411 CA ASP A 28 4.484 -10.701 -0.918 1.00 41.31 C ATOM 412 C ASP A 28 4.772 -9.184 -0.884 1.00 24.25 C ATOM 413 O ASP A 28 4.651 -8.535 0.164 1.00 13.01 O ATOM 414 CB ASP A 28 5.822 -11.492 -0.863 1.00 22.33 C ATOM 415 CG ASP A 28 5.613 -13.014 -0.766 1.00 52.42 C ATOM 416 OD1 ASP A 28 5.707 -13.578 0.351 1.00 1.20 O ATOM 417 OD2 ASP A 28 5.336 -13.651 -1.810 1.00 45.23 O1- ATOM 0 H ASP A 28 4.162 -11.791 -2.698 1.00 13.12 H new ATOM 0 HA ASP A 28 3.880 -10.948 -0.045 1.00 41.31 H new ATOM 0 HB2 ASP A 28 6.409 -11.267 -1.754 1.00 22.33 H new ATOM 0 HB3 ASP A 28 6.403 -11.154 -0.005 1.00 22.33 H new ATOM 422 N ILE A 29 5.159 -8.639 -2.044 1.00 45.12 N ATOM 423 CA ILE A 29 5.484 -7.209 -2.194 1.00 72.23 C ATOM 424 C ILE A 29 4.201 -6.397 -2.451 1.00 33.44 C ATOM 425 O ILE A 29 4.072 -5.274 -1.981 1.00 40.41 O ATOM 426 CB ILE A 29 6.523 -6.970 -3.360 1.00 73.14 C ATOM 427 CG1 ILE A 29 7.706 -7.989 -3.280 1.00 61.55 C ATOM 428 CG2 ILE A 29 7.062 -5.519 -3.350 1.00 44.52 C ATOM 429 CD1 ILE A 29 8.491 -7.973 -1.975 1.00 22.02 C ATOM 0 H ILE A 29 5.257 -9.174 -2.907 1.00 45.12 H new ATOM 0 HA ILE A 29 5.942 -6.872 -1.264 1.00 72.23 H new ATOM 0 HB ILE A 29 5.995 -7.129 -4.300 1.00 73.14 H new ATOM 0 HG12 ILE A 29 7.310 -8.993 -3.435 1.00 61.55 H new ATOM 0 HG13 ILE A 29 8.394 -7.787 -4.101 1.00 61.55 H new ATOM 0 HG21 ILE A 29 7.774 -5.390 -4.165 1.00 44.52 H new ATOM 0 HG22 ILE A 29 6.234 -4.822 -3.478 1.00 44.52 H new ATOM 0 HG23 ILE A 29 7.558 -5.322 -2.400 1.00 44.52 H new ATOM 0 HD11 ILE A 29 9.288 -8.715 -2.021 1.00 22.02 H new ATOM 0 HD12 ILE A 29 8.924 -6.984 -1.823 1.00 22.02 H new ATOM 0 HD13 ILE A 29 7.824 -8.208 -1.146 1.00 22.02 H new ATOM 441 N GLU A 30 3.238 -7.013 -3.153 1.00 34.21 N ATOM 442 CA GLU A 30 2.013 -6.339 -3.617 1.00 13.43 C ATOM 443 C GLU A 30 1.082 -5.982 -2.446 1.00 61.33 C ATOM 444 O GLU A 30 0.430 -4.941 -2.482 1.00 22.24 O ATOM 445 CB GLU A 30 1.276 -7.224 -4.657 1.00 74.55 C ATOM 446 CG GLU A 30 1.984 -7.370 -6.029 1.00 75.30 C ATOM 447 CD GLU A 30 3.367 -8.062 -5.973 1.00 21.25 C ATOM 448 OE1 GLU A 30 3.414 -9.302 -5.861 1.00 53.31 O ATOM 449 OE2 GLU A 30 4.403 -7.378 -6.046 1.00 11.23 O1- ATOM 0 H GLU A 30 3.286 -7.997 -3.417 1.00 34.21 H new ATOM 0 HA GLU A 30 2.305 -5.404 -4.094 1.00 13.43 H new ATOM 0 HB2 GLU A 30 1.139 -8.218 -4.231 1.00 74.55 H new ATOM 0 HB3 GLU A 30 0.282 -6.808 -4.823 1.00 74.55 H new ATOM 0 HG2 GLU A 30 1.336 -7.936 -6.698 1.00 75.30 H new ATOM 0 HG3 GLU A 30 2.106 -6.379 -6.467 1.00 75.30 H new ATOM 456 N LYS A 31 1.027 -6.859 -1.421 1.00 42.42 N ATOM 457 CA LYS A 31 0.223 -6.615 -0.198 1.00 20.43 C ATOM 458 C LYS A 31 0.860 -5.498 0.649 1.00 72.31 C ATOM 459 O LYS A 31 0.148 -4.705 1.276 1.00 64.23 O ATOM 460 CB LYS A 31 0.090 -7.907 0.654 1.00 51.54 C ATOM 461 CG LYS A 31 1.438 -8.460 1.184 1.00 73.43 C ATOM 462 CD LYS A 31 1.284 -9.670 2.127 1.00 15.44 C ATOM 463 CE LYS A 31 2.642 -10.169 2.656 1.00 1.21 C ATOM 464 NZ LYS A 31 2.476 -11.259 3.650 1.00 24.03 N1+ ATOM 0 H LYS A 31 1.531 -7.746 -1.414 1.00 42.42 H new ATOM 0 HA LYS A 31 -0.774 -6.305 -0.512 1.00 20.43 H new ATOM 0 HB2 LYS A 31 -0.565 -7.704 1.501 1.00 51.54 H new ATOM 0 HB3 LYS A 31 -0.395 -8.677 0.053 1.00 51.54 H new ATOM 0 HG2 LYS A 31 2.061 -8.748 0.337 1.00 73.43 H new ATOM 0 HG3 LYS A 31 1.965 -7.665 1.711 1.00 73.43 H new ATOM 0 HD2 LYS A 31 0.647 -9.395 2.968 1.00 15.44 H new ATOM 0 HD3 LYS A 31 0.782 -10.480 1.598 1.00 15.44 H new ATOM 0 HE2 LYS A 31 3.249 -10.525 1.823 1.00 1.21 H new ATOM 0 HE3 LYS A 31 3.182 -9.339 3.112 1.00 1.21 H new ATOM 0 HZ1 LYS A 31 3.411 -11.570 3.984 1.00 24.03 H new ATOM 0 HZ2 LYS A 31 1.918 -10.912 4.456 1.00 24.03 H new ATOM 0 HZ3 LYS A 31 1.983 -12.060 3.207 1.00 24.03 H new ATOM 478 N GLN A 32 2.214 -5.473 0.651 1.00 51.34 N ATOM 479 CA GLN A 32 3.014 -4.478 1.367 1.00 62.33 C ATOM 480 C GLN A 32 2.712 -3.087 0.788 1.00 21.14 C ATOM 481 O GLN A 32 2.152 -2.233 1.473 1.00 14.51 O ATOM 482 CB GLN A 32 4.529 -4.839 1.238 1.00 61.30 C ATOM 483 CG GLN A 32 5.518 -3.875 1.936 1.00 31.30 C ATOM 484 CD GLN A 32 5.383 -3.855 3.462 1.00 61.40 C ATOM 485 OE1 GLN A 32 4.622 -3.069 4.026 1.00 73.41 O ATOM 486 NE2 GLN A 32 6.121 -4.725 4.143 1.00 35.14 N ATOM 0 H GLN A 32 2.779 -6.156 0.146 1.00 51.34 H new ATOM 0 HA GLN A 32 2.761 -4.472 2.427 1.00 62.33 H new ATOM 0 HB2 GLN A 32 4.680 -5.839 1.644 1.00 61.30 H new ATOM 0 HB3 GLN A 32 4.783 -4.884 0.179 1.00 61.30 H new ATOM 0 HG2 GLN A 32 6.537 -4.161 1.674 1.00 31.30 H new ATOM 0 HG3 GLN A 32 5.361 -2.867 1.553 1.00 31.30 H new ATOM 0 HE21 GLN A 32 6.743 -5.364 3.648 1.00 35.14 H new ATOM 0 HE22 GLN A 32 6.066 -4.754 5.161 1.00 35.14 H new ATOM 495 N VAL A 33 3.001 -2.936 -0.514 1.00 55.22 N ATOM 496 CA VAL A 33 2.843 -1.678 -1.261 1.00 63.40 C ATOM 497 C VAL A 33 1.368 -1.217 -1.276 1.00 62.45 C ATOM 498 O VAL A 33 1.102 -0.016 -1.217 1.00 21.44 O ATOM 499 CB VAL A 33 3.412 -1.840 -2.727 1.00 20.12 C ATOM 500 CG1 VAL A 33 3.244 -0.561 -3.577 1.00 14.22 C ATOM 501 CG2 VAL A 33 4.897 -2.273 -2.692 1.00 32.25 C ATOM 0 H VAL A 33 3.358 -3.700 -1.088 1.00 55.22 H new ATOM 0 HA VAL A 33 3.417 -0.902 -0.755 1.00 63.40 H new ATOM 0 HB VAL A 33 2.822 -2.621 -3.207 1.00 20.12 H new ATOM 0 HG11 VAL A 33 3.652 -0.730 -4.573 1.00 14.22 H new ATOM 0 HG12 VAL A 33 2.186 -0.313 -3.656 1.00 14.22 H new ATOM 0 HG13 VAL A 33 3.776 0.264 -3.102 1.00 14.22 H new ATOM 0 HG21 VAL A 33 5.269 -2.379 -3.711 1.00 32.25 H new ATOM 0 HG22 VAL A 33 5.484 -1.519 -2.168 1.00 32.25 H new ATOM 0 HG23 VAL A 33 4.986 -3.227 -2.172 1.00 32.25 H new ATOM 511 N ALA A 34 0.419 -2.181 -1.310 1.00 42.41 N ATOM 512 CA ALA A 34 -1.029 -1.875 -1.257 1.00 41.32 C ATOM 513 C ALA A 34 -1.393 -1.195 0.067 1.00 23.24 C ATOM 514 O ALA A 34 -1.998 -0.123 0.068 1.00 71.30 O ATOM 515 CB ALA A 34 -1.874 -3.140 -1.463 1.00 32.45 C ATOM 0 H ALA A 34 0.630 -3.177 -1.374 1.00 42.41 H new ATOM 0 HA ALA A 34 -1.252 -1.186 -2.072 1.00 41.32 H new ATOM 0 HB1 ALA A 34 -2.932 -2.882 -1.419 1.00 32.45 H new ATOM 0 HB2 ALA A 34 -1.647 -3.575 -2.436 1.00 32.45 H new ATOM 0 HB3 ALA A 34 -1.644 -3.863 -0.680 1.00 32.45 H new ATOM 521 N ALA A 35 -0.975 -1.820 1.182 1.00 65.11 N ATOM 522 CA ALA A 35 -1.256 -1.319 2.541 1.00 53.42 C ATOM 523 C ALA A 35 -0.648 0.082 2.754 1.00 23.11 C ATOM 524 O ALA A 35 -1.331 0.993 3.229 1.00 22.43 O ATOM 525 CB ALA A 35 -0.732 -2.313 3.594 1.00 13.22 C ATOM 0 H ALA A 35 -0.434 -2.685 1.168 1.00 65.11 H new ATOM 0 HA ALA A 35 -2.336 -1.230 2.657 1.00 53.42 H new ATOM 0 HB1 ALA A 35 -0.946 -1.932 4.592 1.00 13.22 H new ATOM 0 HB2 ALA A 35 -1.223 -3.277 3.461 1.00 13.22 H new ATOM 0 HB3 ALA A 35 0.345 -2.435 3.475 1.00 13.22 H new ATOM 531 N LEU A 36 0.629 0.241 2.344 1.00 15.54 N ATOM 532 CA LEU A 36 1.404 1.490 2.523 1.00 31.03 C ATOM 533 C LEU A 36 0.760 2.659 1.750 1.00 71.02 C ATOM 534 O LEU A 36 0.582 3.753 2.298 1.00 43.20 O ATOM 535 CB LEU A 36 2.873 1.279 2.057 1.00 61.34 C ATOM 536 CG LEU A 36 3.660 0.130 2.771 1.00 63.04 C ATOM 537 CD1 LEU A 36 5.057 -0.065 2.152 1.00 33.13 C ATOM 538 CD2 LEU A 36 3.738 0.346 4.296 1.00 1.31 C ATOM 0 H LEU A 36 1.155 -0.497 1.877 1.00 15.54 H new ATOM 0 HA LEU A 36 1.400 1.744 3.583 1.00 31.03 H new ATOM 0 HB2 LEU A 36 2.868 1.078 0.986 1.00 61.34 H new ATOM 0 HB3 LEU A 36 3.418 2.212 2.204 1.00 61.34 H new ATOM 0 HG LEU A 36 3.100 -0.791 2.610 1.00 63.04 H new ATOM 0 HD11 LEU A 36 5.576 -0.870 2.672 1.00 33.13 H new ATOM 0 HD12 LEU A 36 4.955 -0.320 1.097 1.00 33.13 H new ATOM 0 HD13 LEU A 36 5.630 0.857 2.249 1.00 33.13 H new ATOM 0 HD21 LEU A 36 4.292 -0.474 4.752 1.00 1.31 H new ATOM 0 HD22 LEU A 36 4.246 1.288 4.505 1.00 1.31 H new ATOM 0 HD23 LEU A 36 2.731 0.378 4.711 1.00 1.31 H new ATOM 550 N TRP A 37 0.408 2.405 0.476 1.00 54.24 N ATOM 551 CA TRP A 37 -0.246 3.405 -0.391 1.00 63.41 C ATOM 552 C TRP A 37 -1.627 3.808 0.165 1.00 52.10 C ATOM 553 O TRP A 37 -1.969 4.977 0.154 1.00 22.01 O ATOM 554 CB TRP A 37 -0.391 2.885 -1.849 1.00 51.25 C ATOM 555 CG TRP A 37 0.869 2.882 -2.687 1.00 1.21 C ATOM 556 CD1 TRP A 37 2.168 2.794 -2.263 1.00 55.02 C ATOM 557 CD2 TRP A 37 0.926 2.946 -4.121 1.00 50.52 C ATOM 558 NE1 TRP A 37 3.017 2.821 -3.339 1.00 24.54 N ATOM 559 CE2 TRP A 37 2.279 2.909 -4.487 1.00 12.12 C ATOM 560 CE3 TRP A 37 -0.042 3.037 -5.129 1.00 72.34 C ATOM 561 CZ2 TRP A 37 2.695 2.959 -5.808 1.00 41.23 C ATOM 562 CZ3 TRP A 37 0.374 3.085 -6.446 1.00 70.12 C ATOM 563 CH2 TRP A 37 1.737 3.043 -6.771 1.00 52.25 C ATOM 0 H TRP A 37 0.567 1.507 0.020 1.00 54.24 H new ATOM 0 HA TRP A 37 0.395 4.287 -0.403 1.00 63.41 H new ATOM 0 HB2 TRP A 37 -0.780 1.868 -1.812 1.00 51.25 H new ATOM 0 HB3 TRP A 37 -1.139 3.494 -2.357 1.00 51.25 H new ATOM 0 HD1 TRP A 37 2.478 2.715 -1.232 1.00 55.02 H new ATOM 0 HE1 TRP A 37 4.035 2.782 -3.291 1.00 24.54 H new ATOM 0 HE3 TRP A 37 -1.093 3.069 -4.882 1.00 72.34 H new ATOM 0 HZ2 TRP A 37 3.744 2.932 -6.065 1.00 41.23 H new ATOM 0 HZ3 TRP A 37 -0.360 3.156 -7.235 1.00 70.12 H new ATOM 0 HH2 TRP A 37 2.034 3.078 -7.809 1.00 52.25 H new ATOM 574 N GLN A 38 -2.409 2.829 0.659 1.00 2.33 N ATOM 575 CA GLN A 38 -3.766 3.083 1.216 1.00 0.45 C ATOM 576 C GLN A 38 -3.728 4.046 2.420 1.00 42.50 C ATOM 577 O GLN A 38 -4.613 4.902 2.567 1.00 54.34 O ATOM 578 CB GLN A 38 -4.454 1.743 1.597 1.00 34.22 C ATOM 579 CG GLN A 38 -4.939 0.937 0.379 1.00 0.11 C ATOM 580 CD GLN A 38 -5.425 -0.474 0.693 1.00 4.21 C ATOM 581 OE1 GLN A 38 -5.939 -0.753 1.774 1.00 30.10 O ATOM 582 NE2 GLN A 38 -5.264 -1.377 -0.262 1.00 60.33 N ATOM 0 H GLN A 38 -2.129 1.849 0.687 1.00 2.33 H new ATOM 0 HA GLN A 38 -4.354 3.570 0.439 1.00 0.45 H new ATOM 0 HB2 GLN A 38 -3.755 1.135 2.171 1.00 34.22 H new ATOM 0 HB3 GLN A 38 -5.304 1.951 2.247 1.00 34.22 H new ATOM 0 HG2 GLN A 38 -5.749 1.486 -0.102 1.00 0.11 H new ATOM 0 HG3 GLN A 38 -4.125 0.873 -0.343 1.00 0.11 H new ATOM 0 HE21 GLN A 38 -4.833 -1.111 -1.148 1.00 60.33 H new ATOM 0 HE22 GLN A 38 -5.571 -2.338 -0.112 1.00 60.33 H new ATOM 591 N GLN A 39 -2.686 3.909 3.253 1.00 42.33 N ATOM 592 CA GLN A 39 -2.508 4.742 4.455 1.00 41.25 C ATOM 593 C GLN A 39 -2.058 6.173 4.078 1.00 20.24 C ATOM 594 O GLN A 39 -2.657 7.160 4.522 1.00 61.30 O ATOM 595 CB GLN A 39 -1.473 4.081 5.411 1.00 0.45 C ATOM 596 CG GLN A 39 -1.833 2.655 5.886 1.00 74.12 C ATOM 597 CD GLN A 39 -3.212 2.548 6.548 1.00 64.34 C ATOM 598 OE1 GLN A 39 -4.218 2.256 5.895 1.00 21.00 O ATOM 599 NE2 GLN A 39 -3.268 2.797 7.842 1.00 41.43 N ATOM 0 H GLN A 39 -1.945 3.221 3.115 1.00 42.33 H new ATOM 0 HA GLN A 39 -3.468 4.817 4.967 1.00 41.25 H new ATOM 0 HB2 GLN A 39 -0.507 4.046 4.907 1.00 0.45 H new ATOM 0 HB3 GLN A 39 -1.352 4.719 6.287 1.00 0.45 H new ATOM 0 HG2 GLN A 39 -1.798 1.979 5.032 1.00 74.12 H new ATOM 0 HG3 GLN A 39 -1.075 2.316 6.592 1.00 74.12 H new ATOM 0 HE21 GLN A 39 -2.418 3.036 8.353 1.00 41.43 H new ATOM 0 HE22 GLN A 39 -4.161 2.751 8.332 1.00 41.43 H new ATOM 608 N LEU A 40 -1.011 6.260 3.241 1.00 3.11 N ATOM 609 CA LEU A 40 -0.353 7.534 2.876 1.00 53.24 C ATOM 610 C LEU A 40 -1.228 8.388 1.929 1.00 52.00 C ATOM 611 O LEU A 40 -1.329 9.610 2.096 1.00 33.43 O ATOM 612 CB LEU A 40 1.049 7.234 2.261 1.00 74.24 C ATOM 613 CG LEU A 40 2.220 6.990 3.282 1.00 21.41 C ATOM 614 CD1 LEU A 40 2.637 8.303 3.998 1.00 42.35 C ATOM 615 CD2 LEU A 40 1.882 5.880 4.315 1.00 42.14 C ATOM 0 H LEU A 40 -0.592 5.445 2.793 1.00 3.11 H new ATOM 0 HA LEU A 40 -0.220 8.130 3.779 1.00 53.24 H new ATOM 0 HB2 LEU A 40 0.962 6.354 1.624 1.00 74.24 H new ATOM 0 HB3 LEU A 40 1.325 8.068 1.616 1.00 74.24 H new ATOM 0 HG LEU A 40 3.070 6.639 2.697 1.00 21.41 H new ATOM 0 HD11 LEU A 40 3.448 8.095 4.696 1.00 42.35 H new ATOM 0 HD12 LEU A 40 2.972 9.030 3.258 1.00 42.35 H new ATOM 0 HD13 LEU A 40 1.784 8.707 4.543 1.00 42.35 H new ATOM 0 HD21 LEU A 40 2.722 5.750 4.997 1.00 42.14 H new ATOM 0 HD22 LEU A 40 0.996 6.167 4.881 1.00 42.14 H new ATOM 0 HD23 LEU A 40 1.690 4.943 3.792 1.00 42.14 H new ATOM 627 N LEU A 41 -1.860 7.739 0.939 1.00 35.22 N ATOM 628 CA LEU A 41 -2.805 8.412 0.011 1.00 70.23 C ATOM 629 C LEU A 41 -4.144 8.714 0.710 1.00 33.32 C ATOM 630 O LEU A 41 -4.927 9.514 0.200 1.00 54.24 O ATOM 631 CB LEU A 41 -3.038 7.554 -1.273 1.00 41.42 C ATOM 632 CG LEU A 41 -1.750 7.176 -2.077 1.00 74.03 C ATOM 633 CD1 LEU A 41 -2.067 6.291 -3.301 1.00 24.14 C ATOM 634 CD2 LEU A 41 -0.959 8.429 -2.478 1.00 12.04 C ATOM 0 H LEU A 41 -1.738 6.743 0.753 1.00 35.22 H new ATOM 0 HA LEU A 41 -2.356 9.359 -0.290 1.00 70.23 H new ATOM 0 HB2 LEU A 41 -3.548 6.635 -0.986 1.00 41.42 H new ATOM 0 HB3 LEU A 41 -3.711 8.099 -1.935 1.00 41.42 H new ATOM 0 HG LEU A 41 -1.121 6.582 -1.414 1.00 74.03 H new ATOM 0 HD11 LEU A 41 -1.143 6.054 -3.828 1.00 24.14 H new ATOM 0 HD12 LEU A 41 -2.542 5.368 -2.969 1.00 24.14 H new ATOM 0 HD13 LEU A 41 -2.740 6.825 -3.972 1.00 24.14 H new ATOM 0 HD21 LEU A 41 -0.070 8.135 -3.035 1.00 12.04 H new ATOM 0 HD22 LEU A 41 -1.583 9.069 -3.102 1.00 12.04 H new ATOM 0 HD23 LEU A 41 -0.662 8.974 -1.582 1.00 12.04 H new ATOM 646 N SER A 42 -4.379 8.060 1.878 1.00 20.12 N ATOM 647 CA SER A 42 -5.590 8.239 2.711 1.00 20.24 C ATOM 648 C SER A 42 -6.843 7.737 1.958 1.00 22.53 C ATOM 649 O SER A 42 -7.950 8.279 2.095 1.00 31.52 O ATOM 650 CB SER A 42 -5.723 9.721 3.180 1.00 50.24 C ATOM 651 OG SER A 42 -4.529 10.158 3.807 1.00 21.51 O ATOM 0 H SER A 42 -3.722 7.385 2.269 1.00 20.12 H new ATOM 0 HA SER A 42 -5.496 7.633 3.612 1.00 20.24 H new ATOM 0 HB2 SER A 42 -5.945 10.360 2.325 1.00 50.24 H new ATOM 0 HB3 SER A 42 -6.559 9.814 3.873 1.00 50.24 H new ATOM 0 HG SER A 42 -4.632 11.090 4.092 1.00 21.51 H new ATOM 657 N THR A 43 -6.640 6.648 1.192 1.00 74.42 N ATOM 658 CA THR A 43 -7.676 6.006 0.370 1.00 15.14 C ATOM 659 C THR A 43 -8.083 4.654 0.984 1.00 0.14 C ATOM 660 O THR A 43 -7.320 4.049 1.757 1.00 71.40 O ATOM 661 CB THR A 43 -7.181 5.800 -1.105 1.00 13.14 C ATOM 662 OG1 THR A 43 -8.176 5.088 -1.872 1.00 63.00 O ATOM 663 CG2 THR A 43 -5.837 5.058 -1.171 1.00 3.04 C ATOM 0 H THR A 43 -5.734 6.184 1.128 1.00 74.42 H new ATOM 0 HA THR A 43 -8.545 6.664 0.349 1.00 15.14 H new ATOM 0 HB THR A 43 -7.029 6.790 -1.534 1.00 13.14 H new ATOM 0 HG1 THR A 43 -8.128 5.368 -2.810 1.00 63.00 H new ATOM 0 HG21 THR A 43 -5.537 4.940 -2.212 1.00 3.04 H new ATOM 0 HG22 THR A 43 -5.078 5.631 -0.638 1.00 3.04 H new ATOM 0 HG23 THR A 43 -5.941 4.076 -0.710 1.00 3.04 H new ATOM 671 N GLY A 44 -9.302 4.200 0.635 1.00 53.13 N ATOM 672 CA GLY A 44 -9.829 2.914 1.091 1.00 64.52 C ATOM 673 C GLY A 44 -9.194 1.732 0.382 1.00 21.32 C ATOM 674 O GLY A 44 -9.087 0.645 0.959 1.00 0.01 O ATOM 0 H GLY A 44 -9.941 4.717 0.031 1.00 53.13 H new ATOM 0 HA2 GLY A 44 -9.664 2.819 2.164 1.00 64.52 H new ATOM 0 HA3 GLY A 44 -10.907 2.891 0.931 1.00 64.52 H new ATOM 678 N ASN A 45 -8.761 1.952 -0.879 1.00 43.32 N ATOM 679 CA ASN A 45 -8.164 0.896 -1.712 1.00 33.54 C ATOM 680 C ASN A 45 -7.235 1.493 -2.784 1.00 32.40 C ATOM 681 O ASN A 45 -7.468 2.598 -3.299 1.00 42.11 O ATOM 682 CB ASN A 45 -9.264 0.012 -2.378 1.00 62.20 C ATOM 683 CG ASN A 45 -10.076 0.740 -3.459 1.00 2.21 C ATOM 684 OD1 ASN A 45 -11.064 1.412 -3.163 1.00 4.40 O ATOM 685 ND2 ASN A 45 -9.680 0.597 -4.722 1.00 11.40 N ATOM 0 H ASN A 45 -8.817 2.860 -1.341 1.00 43.32 H new ATOM 0 HA ASN A 45 -7.567 0.262 -1.056 1.00 33.54 H new ATOM 0 HB2 ASN A 45 -8.793 -0.865 -2.821 1.00 62.20 H new ATOM 0 HB3 ASN A 45 -9.945 -0.347 -1.606 1.00 62.20 H new ATOM 0 HD21 ASN A 45 -10.199 1.050 -5.474 1.00 11.40 H new ATOM 0 HD22 ASN A 45 -8.857 0.034 -4.938 1.00 11.40 H new ATOM 692 N VAL A 46 -6.162 0.750 -3.073 1.00 23.21 N ATOM 693 CA VAL A 46 -5.309 0.932 -4.259 1.00 42.32 C ATOM 694 C VAL A 46 -5.064 -0.459 -4.851 1.00 61.44 C ATOM 695 O VAL A 46 -4.800 -1.421 -4.110 1.00 22.00 O ATOM 696 CB VAL A 46 -3.927 1.630 -3.951 1.00 5.41 C ATOM 697 CG1 VAL A 46 -4.096 3.137 -3.683 1.00 5.20 C ATOM 698 CG2 VAL A 46 -3.210 0.946 -2.773 1.00 21.14 C ATOM 0 H VAL A 46 -5.852 -0.016 -2.475 1.00 23.21 H new ATOM 0 HA VAL A 46 -5.824 1.598 -4.952 1.00 42.32 H new ATOM 0 HB VAL A 46 -3.306 1.520 -4.840 1.00 5.41 H new ATOM 0 HG11 VAL A 46 -3.122 3.581 -3.475 1.00 5.20 H new ATOM 0 HG12 VAL A 46 -4.534 3.616 -4.559 1.00 5.20 H new ATOM 0 HG13 VAL A 46 -4.752 3.283 -2.825 1.00 5.20 H new ATOM 0 HG21 VAL A 46 -2.261 1.448 -2.584 1.00 21.14 H new ATOM 0 HG22 VAL A 46 -3.836 1.005 -1.882 1.00 21.14 H new ATOM 0 HG23 VAL A 46 -3.025 -0.100 -3.018 1.00 21.14 H new ATOM 708 N THR A 47 -5.194 -0.574 -6.169 1.00 73.01 N ATOM 709 CA THR A 47 -5.047 -1.846 -6.877 1.00 43.44 C ATOM 710 C THR A 47 -3.808 -1.839 -7.796 1.00 65.32 C ATOM 711 O THR A 47 -3.149 -0.804 -7.933 1.00 75.51 O ATOM 712 CB THR A 47 -6.349 -2.148 -7.661 1.00 32.54 C ATOM 713 OG1 THR A 47 -6.641 -1.070 -8.558 1.00 12.41 O ATOM 714 CG2 THR A 47 -7.552 -2.388 -6.721 1.00 33.43 C ATOM 0 H THR A 47 -5.405 0.214 -6.781 1.00 73.01 H new ATOM 0 HA THR A 47 -4.885 -2.643 -6.152 1.00 43.44 H new ATOM 0 HB THR A 47 -6.185 -3.065 -8.226 1.00 32.54 H new ATOM 0 HG1 THR A 47 -7.464 -1.269 -9.051 1.00 12.41 H new ATOM 0 HG21 THR A 47 -8.442 -2.596 -7.315 1.00 33.43 H new ATOM 0 HG22 THR A 47 -7.342 -3.238 -6.072 1.00 33.43 H new ATOM 0 HG23 THR A 47 -7.721 -1.500 -6.112 1.00 33.43 H new ATOM 722 N ARG A 48 -3.516 -2.996 -8.430 1.00 44.13 N ATOM 723 CA ARG A 48 -2.251 -3.245 -9.175 1.00 34.10 C ATOM 724 C ARG A 48 -2.019 -2.220 -10.316 1.00 73.05 C ATOM 725 O ARG A 48 -0.876 -1.840 -10.595 1.00 4.03 O ATOM 726 CB ARG A 48 -2.257 -4.698 -9.734 1.00 62.33 C ATOM 727 CG ARG A 48 -3.325 -4.958 -10.811 1.00 43.32 C ATOM 728 CD ARG A 48 -3.491 -6.432 -11.195 1.00 52.31 C ATOM 729 NE ARG A 48 -4.596 -6.596 -12.152 1.00 60.02 N ATOM 730 CZ ARG A 48 -4.989 -7.749 -12.704 1.00 75.14 C ATOM 731 NH1 ARG A 48 -4.369 -8.896 -12.431 1.00 61.32 N1+ ATOM 732 NH2 ARG A 48 -6.037 -7.745 -13.516 1.00 4.42 N ATOM 0 H ARG A 48 -4.153 -3.793 -8.442 1.00 44.13 H new ATOM 0 HA ARG A 48 -1.424 -3.121 -8.476 1.00 34.10 H new ATOM 0 HB2 ARG A 48 -1.275 -4.918 -10.152 1.00 62.33 H new ATOM 0 HB3 ARG A 48 -2.414 -5.392 -8.908 1.00 62.33 H new ATOM 0 HG2 ARG A 48 -4.283 -4.578 -10.455 1.00 43.32 H new ATOM 0 HG3 ARG A 48 -3.068 -4.389 -11.705 1.00 43.32 H new ATOM 0 HD2 ARG A 48 -2.565 -6.806 -11.632 1.00 52.31 H new ATOM 0 HD3 ARG A 48 -3.685 -7.027 -10.302 1.00 52.31 H new ATOM 0 HE ARG A 48 -5.108 -5.755 -12.418 1.00 60.02 H new ATOM 0 HH11 ARG A 48 -3.577 -8.907 -11.789 1.00 61.32 H new ATOM 0 HH12 ARG A 48 -4.687 -9.763 -12.864 1.00 61.32 H new ATOM 0 HH21 ARG A 48 -6.528 -6.873 -13.710 1.00 4.42 H new ATOM 0 HH22 ARG A 48 -6.352 -8.614 -13.947 1.00 4.42 H new ATOM 746 N GLU A 49 -3.121 -1.762 -10.944 1.00 22.03 N ATOM 747 CA GLU A 49 -3.079 -0.827 -12.079 1.00 45.22 C ATOM 748 C GLU A 49 -3.468 0.608 -11.659 1.00 23.22 C ATOM 749 O GLU A 49 -3.472 1.510 -12.506 1.00 41.24 O ATOM 750 CB GLU A 49 -3.978 -1.340 -13.239 1.00 62.41 C ATOM 751 CG GLU A 49 -3.494 -2.631 -13.923 1.00 31.43 C ATOM 752 CD GLU A 49 -2.124 -2.458 -14.604 1.00 0.21 C ATOM 753 OE1 GLU A 49 -2.069 -1.872 -15.712 1.00 1.05 O ATOM 754 OE2 GLU A 49 -1.101 -2.890 -14.040 1.00 70.13 O1- ATOM 0 H GLU A 49 -4.067 -2.033 -10.675 1.00 22.03 H new ATOM 0 HA GLU A 49 -2.050 -0.783 -12.435 1.00 45.22 H new ATOM 0 HB2 GLU A 49 -4.983 -1.508 -12.851 1.00 62.41 H new ATOM 0 HB3 GLU A 49 -4.054 -0.556 -13.992 1.00 62.41 H new ATOM 0 HG2 GLU A 49 -3.430 -3.429 -13.183 1.00 31.43 H new ATOM 0 HG3 GLU A 49 -4.229 -2.943 -14.665 1.00 31.43 H new ATOM 761 N THR A 50 -3.800 0.813 -10.362 1.00 30.42 N ATOM 762 CA THR A 50 -4.023 2.162 -9.789 1.00 25.33 C ATOM 763 C THR A 50 -2.713 2.969 -9.821 1.00 63.25 C ATOM 764 O THR A 50 -1.649 2.441 -9.462 1.00 33.52 O ATOM 765 CB THR A 50 -4.565 2.095 -8.314 1.00 55.31 C ATOM 766 OG1 THR A 50 -5.887 1.545 -8.300 1.00 31.21 O ATOM 767 CG2 THR A 50 -4.607 3.467 -7.600 1.00 50.50 C ATOM 0 H THR A 50 -3.920 0.056 -9.689 1.00 30.42 H new ATOM 0 HA THR A 50 -4.779 2.655 -10.400 1.00 25.33 H new ATOM 0 HB THR A 50 -3.862 1.462 -7.772 1.00 55.31 H new ATOM 0 HG1 THR A 50 -5.849 0.596 -8.543 1.00 31.21 H new ATOM 0 HG21 THR A 50 -4.992 3.339 -6.588 1.00 50.50 H new ATOM 0 HG22 THR A 50 -3.601 3.885 -7.556 1.00 50.50 H new ATOM 0 HG23 THR A 50 -5.258 4.145 -8.152 1.00 50.50 H new ATOM 775 N ASP A 51 -2.815 4.252 -10.223 1.00 54.25 N ATOM 776 CA ASP A 51 -1.666 5.166 -10.268 1.00 54.15 C ATOM 777 C ASP A 51 -1.584 5.918 -8.944 1.00 2.24 C ATOM 778 O ASP A 51 -2.617 6.345 -8.411 1.00 73.44 O ATOM 779 CB ASP A 51 -1.778 6.195 -11.420 1.00 63.35 C ATOM 780 CG ASP A 51 -2.055 5.553 -12.780 1.00 21.41 C ATOM 781 OD1 ASP A 51 -3.241 5.407 -13.144 1.00 73.24 O ATOM 782 OD2 ASP A 51 -1.095 5.205 -13.495 1.00 14.11 O1- ATOM 0 H ASP A 51 -3.692 4.677 -10.523 1.00 54.25 H new ATOM 0 HA ASP A 51 -0.771 4.568 -10.441 1.00 54.15 H new ATOM 0 HB2 ASP A 51 -2.576 6.902 -11.190 1.00 63.35 H new ATOM 0 HB3 ASP A 51 -0.852 6.767 -11.478 1.00 63.35 H new ATOM 787 N PHE A 52 -0.348 6.069 -8.445 1.00 15.33 N ATOM 788 CA PHE A 52 -0.035 6.790 -7.205 1.00 23.21 C ATOM 789 C PHE A 52 -0.588 8.224 -7.265 1.00 74.55 C ATOM 790 O PHE A 52 -1.345 8.658 -6.387 1.00 35.40 O ATOM 791 CB PHE A 52 1.512 6.805 -7.001 1.00 13.50 C ATOM 792 CG PHE A 52 1.967 7.420 -5.683 1.00 55.14 C ATOM 793 CD1 PHE A 52 1.930 6.677 -4.511 1.00 1.13 C ATOM 794 CD2 PHE A 52 2.424 8.740 -5.616 1.00 14.22 C ATOM 795 CE1 PHE A 52 2.327 7.225 -3.316 1.00 74.22 C ATOM 796 CE2 PHE A 52 2.820 9.284 -4.417 1.00 12.12 C ATOM 797 CZ PHE A 52 2.773 8.528 -3.268 1.00 55.42 C ATOM 0 H PHE A 52 0.478 5.685 -8.903 1.00 15.33 H new ATOM 0 HA PHE A 52 -0.504 6.285 -6.361 1.00 23.21 H new ATOM 0 HB2 PHE A 52 1.884 5.782 -7.058 1.00 13.50 H new ATOM 0 HB3 PHE A 52 1.969 7.357 -7.822 1.00 13.50 H new ATOM 0 HD1 PHE A 52 1.584 5.654 -4.539 1.00 1.13 H new ATOM 0 HD2 PHE A 52 2.466 9.338 -6.515 1.00 14.22 H new ATOM 0 HE1 PHE A 52 2.290 6.634 -2.413 1.00 74.22 H new ATOM 0 HE2 PHE A 52 3.168 10.306 -4.377 1.00 12.12 H new ATOM 0 HZ PHE A 52 3.086 8.956 -2.327 1.00 55.42 H new ATOM 807 N PHE A 53 -0.218 8.915 -8.355 1.00 45.50 N ATOM 808 CA PHE A 53 -0.536 10.330 -8.579 1.00 72.24 C ATOM 809 C PHE A 53 -2.033 10.543 -8.846 1.00 45.11 C ATOM 810 O PHE A 53 -2.624 11.489 -8.321 1.00 52.24 O ATOM 811 CB PHE A 53 0.321 10.883 -9.742 1.00 3.44 C ATOM 812 CG PHE A 53 1.828 10.833 -9.457 1.00 60.41 C ATOM 813 CD1 PHE A 53 2.428 11.778 -8.618 1.00 22.42 C ATOM 814 CD2 PHE A 53 2.633 9.821 -9.987 1.00 24.44 C ATOM 815 CE1 PHE A 53 3.784 11.727 -8.341 1.00 54.35 C ATOM 816 CE2 PHE A 53 3.988 9.778 -9.712 1.00 64.41 C ATOM 817 CZ PHE A 53 4.561 10.721 -8.879 1.00 3.13 C ATOM 0 H PHE A 53 0.319 8.498 -9.116 1.00 45.50 H new ATOM 0 HA PHE A 53 -0.296 10.881 -7.669 1.00 72.24 H new ATOM 0 HB2 PHE A 53 0.109 10.311 -10.645 1.00 3.44 H new ATOM 0 HB3 PHE A 53 0.029 11.914 -9.942 1.00 3.44 H new ATOM 0 HD1 PHE A 53 1.825 12.559 -8.180 1.00 22.42 H new ATOM 0 HD2 PHE A 53 2.192 9.064 -10.618 1.00 24.44 H new ATOM 0 HE1 PHE A 53 4.233 12.474 -7.704 1.00 54.35 H new ATOM 0 HE2 PHE A 53 4.601 9.004 -10.150 1.00 64.41 H new ATOM 0 HZ PHE A 53 5.615 10.671 -8.650 1.00 3.13 H new ATOM 827 N GLN A 54 -2.639 9.637 -9.646 1.00 1.01 N ATOM 828 CA GLN A 54 -4.086 9.690 -9.979 1.00 74.21 C ATOM 829 C GLN A 54 -4.952 9.497 -8.716 1.00 71.10 C ATOM 830 O GLN A 54 -6.035 10.076 -8.597 1.00 22.35 O ATOM 831 CB GLN A 54 -4.440 8.616 -11.042 1.00 70.42 C ATOM 832 CG GLN A 54 -5.928 8.582 -11.476 1.00 2.40 C ATOM 833 CD GLN A 54 -6.259 7.398 -12.391 1.00 13.42 C ATOM 834 OE1 GLN A 54 -6.161 7.488 -13.617 1.00 42.14 O ATOM 835 NE2 GLN A 54 -6.643 6.276 -11.794 1.00 41.44 N ATOM 0 H GLN A 54 -2.147 8.854 -10.077 1.00 1.01 H new ATOM 0 HA GLN A 54 -4.300 10.676 -10.392 1.00 74.21 H new ATOM 0 HB2 GLN A 54 -3.824 8.785 -11.925 1.00 70.42 H new ATOM 0 HB3 GLN A 54 -4.170 7.636 -10.649 1.00 70.42 H new ATOM 0 HG2 GLN A 54 -6.559 8.535 -10.588 1.00 2.40 H new ATOM 0 HG3 GLN A 54 -6.172 9.511 -11.991 1.00 2.40 H new ATOM 0 HE21 GLN A 54 -6.713 6.238 -10.777 1.00 41.44 H new ATOM 0 HE22 GLN A 54 -6.868 5.452 -12.352 1.00 41.44 H new ATOM 844 N GLN A 55 -4.428 8.704 -7.756 1.00 65.50 N ATOM 845 CA GLN A 55 -5.123 8.378 -6.489 1.00 4.31 C ATOM 846 C GLN A 55 -4.847 9.462 -5.403 1.00 22.01 C ATOM 847 O GLN A 55 -4.981 9.215 -4.197 1.00 34.43 O ATOM 848 CB GLN A 55 -4.674 6.959 -6.013 1.00 23.10 C ATOM 849 CG GLN A 55 -5.589 6.288 -4.952 1.00 62.41 C ATOM 850 CD GLN A 55 -7.001 5.945 -5.444 1.00 45.42 C ATOM 851 OE1 GLN A 55 -7.957 5.985 -4.674 1.00 53.43 O ATOM 852 NE2 GLN A 55 -7.146 5.578 -6.710 1.00 21.41 N ATOM 0 H GLN A 55 -3.508 8.270 -7.837 1.00 65.50 H new ATOM 0 HA GLN A 55 -6.200 8.370 -6.657 1.00 4.31 H new ATOM 0 HB2 GLN A 55 -4.616 6.305 -6.883 1.00 23.10 H new ATOM 0 HB3 GLN A 55 -3.667 7.034 -5.603 1.00 23.10 H new ATOM 0 HG2 GLN A 55 -5.108 5.373 -4.605 1.00 62.41 H new ATOM 0 HG3 GLN A 55 -5.671 6.952 -4.091 1.00 62.41 H new ATOM 0 HE21 GLN A 55 -6.336 5.553 -7.330 1.00 21.41 H new ATOM 0 HE22 GLN A 55 -8.067 5.321 -7.064 1.00 21.41 H new ATOM 861 N GLY A 56 -4.463 10.673 -5.855 1.00 32.24 N ATOM 862 CA GLY A 56 -4.278 11.826 -4.973 1.00 41.52 C ATOM 863 C GLY A 56 -2.878 11.923 -4.392 1.00 33.41 C ATOM 864 O GLY A 56 -2.661 12.658 -3.432 1.00 14.03 O ATOM 0 H GLY A 56 -4.275 10.871 -6.838 1.00 32.24 H new ATOM 0 HA2 GLY A 56 -4.497 12.738 -5.529 1.00 41.52 H new ATOM 0 HA3 GLY A 56 -4.999 11.769 -4.157 1.00 41.52 H new ATOM 868 N GLY A 57 -1.924 11.182 -4.981 1.00 3.33 N ATOM 869 CA GLY A 57 -0.519 11.225 -4.561 1.00 61.32 C ATOM 870 C GLY A 57 0.252 12.342 -5.225 1.00 54.21 C ATOM 871 O GLY A 57 -0.048 12.726 -6.352 1.00 41.51 O ATOM 0 H GLY A 57 -2.106 10.543 -5.755 1.00 3.33 H new ATOM 0 HA2 GLY A 57 -0.471 11.348 -3.479 1.00 61.32 H new ATOM 0 HA3 GLY A 57 -0.044 10.272 -4.795 1.00 61.32 H new ATOM 875 N ASP A 58 1.254 12.861 -4.522 1.00 1.54 N ATOM 876 CA ASP A 58 2.153 13.915 -5.030 1.00 52.00 C ATOM 877 C ASP A 58 3.593 13.421 -4.951 1.00 42.45 C ATOM 878 O ASP A 58 3.841 12.347 -4.413 1.00 2.52 O ATOM 879 CB ASP A 58 1.993 15.216 -4.197 1.00 33.24 C ATOM 880 CG ASP A 58 0.606 15.846 -4.348 1.00 13.43 C ATOM 881 OD1 ASP A 58 -0.241 15.681 -3.443 1.00 33.43 O ATOM 882 OD2 ASP A 58 0.344 16.487 -5.389 1.00 24.25 O1- ATOM 0 H ASP A 58 1.475 12.564 -3.571 1.00 1.54 H new ATOM 0 HA ASP A 58 1.895 14.138 -6.065 1.00 52.00 H new ATOM 0 HB2 ASP A 58 2.174 14.994 -3.145 1.00 33.24 H new ATOM 0 HB3 ASP A 58 2.751 15.936 -4.506 1.00 33.24 H new ATOM 887 N SER A 59 4.533 14.225 -5.476 1.00 60.21 N ATOM 888 CA SER A 59 5.981 14.001 -5.302 1.00 54.11 C ATOM 889 C SER A 59 6.374 14.246 -3.828 1.00 51.42 C ATOM 890 O SER A 59 7.253 13.578 -3.290 1.00 32.40 O ATOM 891 CB SER A 59 6.778 14.933 -6.244 1.00 62.22 C ATOM 892 OG SER A 59 6.403 16.291 -6.061 1.00 1.02 O ATOM 0 H SER A 59 4.312 15.050 -6.034 1.00 60.21 H new ATOM 0 HA SER A 59 6.220 12.969 -5.558 1.00 54.11 H new ATOM 0 HB2 SER A 59 7.845 14.819 -6.055 1.00 62.22 H new ATOM 0 HB3 SER A 59 6.605 14.642 -7.280 1.00 62.22 H new ATOM 0 HG SER A 59 6.923 16.859 -6.667 1.00 1.02 H new ATOM 898 N LEU A 60 5.676 15.215 -3.204 1.00 4.34 N ATOM 899 CA LEU A 60 5.818 15.583 -1.783 1.00 53.11 C ATOM 900 C LEU A 60 5.380 14.395 -0.888 1.00 0.24 C ATOM 901 O LEU A 60 6.070 14.027 0.078 1.00 11.31 O ATOM 902 CB LEU A 60 4.949 16.869 -1.541 1.00 71.23 C ATOM 903 CG LEU A 60 5.227 17.754 -0.270 1.00 73.24 C ATOM 904 CD1 LEU A 60 4.781 17.083 1.051 1.00 73.34 C ATOM 905 CD2 LEU A 60 6.711 18.206 -0.224 1.00 2.34 C ATOM 0 H LEU A 60 4.978 15.779 -3.689 1.00 4.34 H new ATOM 0 HA LEU A 60 6.854 15.802 -1.525 1.00 53.11 H new ATOM 0 HB2 LEU A 60 5.058 17.509 -2.417 1.00 71.23 H new ATOM 0 HB3 LEU A 60 3.905 16.557 -1.502 1.00 71.23 H new ATOM 0 HG LEU A 60 4.606 18.645 -0.366 1.00 73.24 H new ATOM 0 HD11 LEU A 60 5.001 17.746 1.888 1.00 73.34 H new ATOM 0 HD12 LEU A 60 3.709 16.887 1.016 1.00 73.34 H new ATOM 0 HD13 LEU A 60 5.318 16.143 1.181 1.00 73.34 H new ATOM 0 HD21 LEU A 60 6.878 18.816 0.664 1.00 2.34 H new ATOM 0 HD22 LEU A 60 7.357 17.329 -0.188 1.00 2.34 H new ATOM 0 HD23 LEU A 60 6.941 18.790 -1.115 1.00 2.34 H new ATOM 917 N LEU A 61 4.219 13.803 -1.243 1.00 23.13 N ATOM 918 CA LEU A 61 3.666 12.615 -0.566 1.00 75.35 C ATOM 919 C LEU A 61 4.576 11.398 -0.845 1.00 3.34 C ATOM 920 O LEU A 61 4.815 10.573 0.039 1.00 4.34 O ATOM 921 CB LEU A 61 2.194 12.376 -1.059 1.00 22.23 C ATOM 922 CG LEU A 61 1.236 11.536 -0.131 1.00 3.41 C ATOM 923 CD1 LEU A 61 -0.249 11.708 -0.548 1.00 30.44 C ATOM 924 CD2 LEU A 61 1.612 10.039 -0.094 1.00 32.52 C ATOM 0 H LEU A 61 3.638 14.139 -2.011 1.00 23.13 H new ATOM 0 HA LEU A 61 3.636 12.767 0.513 1.00 75.35 H new ATOM 0 HB2 LEU A 61 1.733 13.350 -1.222 1.00 22.23 H new ATOM 0 HB3 LEU A 61 2.242 11.880 -2.028 1.00 22.23 H new ATOM 0 HG LEU A 61 1.364 11.930 0.877 1.00 3.41 H new ATOM 0 HD11 LEU A 61 -0.883 11.116 0.112 1.00 30.44 H new ATOM 0 HD12 LEU A 61 -0.529 12.759 -0.473 1.00 30.44 H new ATOM 0 HD13 LEU A 61 -0.380 11.370 -1.576 1.00 30.44 H new ATOM 0 HD21 LEU A 61 0.921 9.506 0.559 1.00 32.52 H new ATOM 0 HD22 LEU A 61 1.553 9.624 -1.100 1.00 32.52 H new ATOM 0 HD23 LEU A 61 2.628 9.928 0.285 1.00 32.52 H new ATOM 936 N ALA A 62 5.103 11.333 -2.080 1.00 33.11 N ATOM 937 CA ALA A 62 5.958 10.233 -2.556 1.00 42.11 C ATOM 938 C ALA A 62 7.278 10.160 -1.774 1.00 72.13 C ATOM 939 O ALA A 62 7.765 9.069 -1.487 1.00 22.43 O ATOM 940 CB ALA A 62 6.221 10.406 -4.057 1.00 71.54 C ATOM 0 H ALA A 62 4.945 12.053 -2.785 1.00 33.11 H new ATOM 0 HA ALA A 62 5.436 9.291 -2.386 1.00 42.11 H new ATOM 0 HB1 ALA A 62 6.854 9.593 -4.412 1.00 71.54 H new ATOM 0 HB2 ALA A 62 5.274 10.391 -4.596 1.00 71.54 H new ATOM 0 HB3 ALA A 62 6.722 11.358 -4.231 1.00 71.54 H new ATOM 946 N THR A 63 7.834 11.345 -1.427 1.00 51.40 N ATOM 947 CA THR A 63 9.093 11.468 -0.654 1.00 42.43 C ATOM 948 C THR A 63 8.953 10.806 0.742 1.00 34.11 C ATOM 949 O THR A 63 9.916 10.257 1.292 1.00 41.22 O ATOM 950 CB THR A 63 9.507 12.977 -0.525 1.00 51.23 C ATOM 951 OG1 THR A 63 9.569 13.566 -1.830 1.00 2.45 O ATOM 952 CG2 THR A 63 10.874 13.172 0.166 1.00 61.44 C ATOM 0 H THR A 63 7.421 12.244 -1.676 1.00 51.40 H new ATOM 0 HA THR A 63 9.882 10.941 -1.191 1.00 42.43 H new ATOM 0 HB THR A 63 8.751 13.459 0.095 1.00 51.23 H new ATOM 0 HG1 THR A 63 8.669 13.599 -2.217 1.00 2.45 H new ATOM 0 HG21 THR A 63 11.103 14.236 0.225 1.00 61.44 H new ATOM 0 HG22 THR A 63 10.837 12.753 1.171 1.00 61.44 H new ATOM 0 HG23 THR A 63 11.648 12.665 -0.410 1.00 61.44 H new ATOM 960 N ARG A 64 7.730 10.849 1.283 1.00 32.53 N ATOM 961 CA ARG A 64 7.368 10.153 2.526 1.00 54.11 C ATOM 962 C ARG A 64 7.158 8.653 2.262 1.00 75.34 C ATOM 963 O ARG A 64 7.719 7.823 2.978 1.00 4.55 O ATOM 964 CB ARG A 64 6.089 10.793 3.124 1.00 3.03 C ATOM 965 CG ARG A 64 6.314 12.206 3.714 1.00 44.35 C ATOM 966 CD ARG A 64 5.003 12.961 3.993 1.00 12.02 C ATOM 967 NE ARG A 64 5.215 14.172 4.809 1.00 13.42 N ATOM 968 CZ ARG A 64 5.882 15.278 4.429 1.00 34.45 C ATOM 969 NH1 ARG A 64 6.421 15.387 3.222 1.00 52.03 N1+ ATOM 970 NH2 ARG A 64 5.978 16.294 5.266 1.00 4.03 N ATOM 0 H ARG A 64 6.958 11.371 0.869 1.00 32.53 H new ATOM 0 HA ARG A 64 8.182 10.255 3.244 1.00 54.11 H new ATOM 0 HB2 ARG A 64 5.326 10.851 2.348 1.00 3.03 H new ATOM 0 HB3 ARG A 64 5.699 10.141 3.906 1.00 3.03 H new ATOM 0 HG2 ARG A 64 6.881 12.120 4.641 1.00 44.35 H new ATOM 0 HG3 ARG A 64 6.922 12.789 3.022 1.00 44.35 H new ATOM 0 HD2 ARG A 64 4.539 13.240 3.047 1.00 12.02 H new ATOM 0 HD3 ARG A 64 4.307 12.298 4.506 1.00 12.02 H new ATOM 0 HE ARG A 64 4.819 14.171 5.749 1.00 13.42 H new ATOM 0 HH11 ARG A 64 6.336 14.621 2.554 1.00 52.03 H new ATOM 0 HH12 ARG A 64 6.921 16.237 2.962 1.00 52.03 H new ATOM 0 HH21 ARG A 64 5.549 16.236 6.190 1.00 4.03 H new ATOM 0 HH22 ARG A 64 6.481 17.137 4.989 1.00 4.03 H new ATOM 984 N LEU A 65 6.383 8.334 1.199 1.00 23.21 N ATOM 985 CA LEU A 65 5.958 6.951 0.862 1.00 72.34 C ATOM 986 C LEU A 65 7.172 6.016 0.694 1.00 54.43 C ATOM 987 O LEU A 65 7.120 4.849 1.106 1.00 25.32 O ATOM 988 CB LEU A 65 5.040 6.977 -0.414 1.00 22.14 C ATOM 989 CG LEU A 65 4.354 5.625 -0.882 1.00 24.14 C ATOM 990 CD1 LEU A 65 5.290 4.747 -1.753 1.00 70.21 C ATOM 991 CD2 LEU A 65 3.780 4.827 0.320 1.00 24.43 C ATOM 0 H LEU A 65 6.031 9.033 0.545 1.00 23.21 H new ATOM 0 HA LEU A 65 5.375 6.545 1.688 1.00 72.34 H new ATOM 0 HB2 LEU A 65 4.249 7.706 -0.238 1.00 22.14 H new ATOM 0 HB3 LEU A 65 5.639 7.350 -1.245 1.00 22.14 H new ATOM 0 HG LEU A 65 3.517 5.911 -1.519 1.00 24.14 H new ATOM 0 HD11 LEU A 65 4.767 3.836 -2.044 1.00 70.21 H new ATOM 0 HD12 LEU A 65 5.580 5.300 -2.647 1.00 70.21 H new ATOM 0 HD13 LEU A 65 6.181 4.488 -1.182 1.00 70.21 H new ATOM 0 HD21 LEU A 65 3.318 3.908 -0.041 1.00 24.43 H new ATOM 0 HD22 LEU A 65 4.586 4.581 1.012 1.00 24.43 H new ATOM 0 HD23 LEU A 65 3.032 5.431 0.834 1.00 24.43 H new ATOM 1003 N THR A 66 8.270 6.557 0.122 1.00 13.30 N ATOM 1004 CA THR A 66 9.537 5.819 -0.054 1.00 12.21 C ATOM 1005 C THR A 66 10.044 5.254 1.291 1.00 63.33 C ATOM 1006 O THR A 66 10.522 4.119 1.359 1.00 13.30 O ATOM 1007 CB THR A 66 10.644 6.730 -0.676 1.00 64.34 C ATOM 1008 OG1 THR A 66 10.879 7.861 0.173 1.00 64.20 O ATOM 1009 CG2 THR A 66 10.281 7.220 -2.087 1.00 73.01 C ATOM 0 H THR A 66 8.302 7.514 -0.229 1.00 13.30 H new ATOM 0 HA THR A 66 9.331 4.994 -0.736 1.00 12.21 H new ATOM 0 HB THR A 66 11.546 6.124 -0.760 1.00 64.34 H new ATOM 0 HG1 THR A 66 10.086 8.436 0.178 1.00 64.20 H new ATOM 0 HG21 THR A 66 11.084 7.848 -2.472 1.00 73.01 H new ATOM 0 HG22 THR A 66 10.144 6.363 -2.746 1.00 73.01 H new ATOM 0 HG23 THR A 66 9.357 7.797 -2.045 1.00 73.01 H new ATOM 1017 N GLY A 67 9.884 6.074 2.346 1.00 33.30 N ATOM 1018 CA GLY A 67 10.242 5.722 3.723 1.00 10.21 C ATOM 1019 C GLY A 67 9.485 4.510 4.267 1.00 3.13 C ATOM 1020 O GLY A 67 10.055 3.715 5.017 1.00 60.41 O ATOM 0 H GLY A 67 9.496 7.013 2.259 1.00 33.30 H new ATOM 0 HA2 GLY A 67 11.312 5.521 3.770 1.00 10.21 H new ATOM 0 HA3 GLY A 67 10.050 6.579 4.369 1.00 10.21 H new ATOM 1024 N GLN A 68 8.205 4.356 3.872 1.00 64.34 N ATOM 1025 CA GLN A 68 7.383 3.175 4.245 1.00 53.45 C ATOM 1026 C GLN A 68 7.921 1.877 3.600 1.00 62.14 C ATOM 1027 O GLN A 68 7.637 0.772 4.087 1.00 45.22 O ATOM 1028 CB GLN A 68 5.881 3.383 3.886 1.00 60.11 C ATOM 1029 CG GLN A 68 5.054 4.147 4.945 1.00 51.01 C ATOM 1030 CD GLN A 68 5.426 5.620 5.099 1.00 4.24 C ATOM 1031 OE1 GLN A 68 5.848 6.268 4.152 1.00 22.22 O ATOM 1032 NE2 GLN A 68 5.242 6.171 6.286 1.00 65.31 N ATOM 0 H GLN A 68 7.712 5.035 3.292 1.00 64.34 H new ATOM 0 HA GLN A 68 7.459 3.069 5.327 1.00 53.45 H new ATOM 0 HB2 GLN A 68 5.821 3.923 2.941 1.00 60.11 H new ATOM 0 HB3 GLN A 68 5.423 2.407 3.725 1.00 60.11 H new ATOM 0 HG2 GLN A 68 3.998 4.078 4.682 1.00 51.01 H new ATOM 0 HG3 GLN A 68 5.176 3.652 5.909 1.00 51.01 H new ATOM 0 HE21 GLN A 68 4.889 5.609 7.060 1.00 65.31 H new ATOM 0 HE22 GLN A 68 5.453 7.159 6.428 1.00 65.31 H new ATOM 1041 N LEU A 69 8.670 2.010 2.499 1.00 1.33 N ATOM 1042 CA LEU A 69 9.394 0.879 1.893 1.00 1.03 C ATOM 1043 C LEU A 69 10.737 0.670 2.607 1.00 4.23 C ATOM 1044 O LEU A 69 11.148 -0.465 2.807 1.00 74.44 O ATOM 1045 CB LEU A 69 9.598 1.073 0.359 1.00 24.03 C ATOM 1046 CG LEU A 69 8.327 0.891 -0.542 1.00 51.33 C ATOM 1047 CD1 LEU A 69 7.657 -0.483 -0.299 1.00 34.13 C ATOM 1048 CD2 LEU A 69 7.318 2.050 -0.377 1.00 45.31 C ATOM 0 H LEU A 69 8.793 2.894 2.005 1.00 1.33 H new ATOM 0 HA LEU A 69 8.785 -0.016 2.020 1.00 1.03 H new ATOM 0 HB2 LEU A 69 9.995 2.074 0.191 1.00 24.03 H new ATOM 0 HB3 LEU A 69 10.358 0.368 0.024 1.00 24.03 H new ATOM 0 HG LEU A 69 8.667 0.918 -1.577 1.00 51.33 H new ATOM 0 HD11 LEU A 69 6.779 -0.578 -0.938 1.00 34.13 H new ATOM 0 HD12 LEU A 69 8.364 -1.279 -0.533 1.00 34.13 H new ATOM 0 HD13 LEU A 69 7.355 -0.561 0.745 1.00 34.13 H new ATOM 0 HD21 LEU A 69 6.456 1.877 -1.022 1.00 45.31 H new ATOM 0 HD22 LEU A 69 6.990 2.102 0.661 1.00 45.31 H new ATOM 0 HD23 LEU A 69 7.795 2.990 -0.654 1.00 45.31 H new ATOM 1060 N HIS A 70 11.392 1.779 3.020 1.00 74.05 N ATOM 1061 CA HIS A 70 12.730 1.744 3.672 1.00 35.14 C ATOM 1062 C HIS A 70 12.692 0.960 5.001 1.00 54.13 C ATOM 1063 O HIS A 70 13.637 0.228 5.320 1.00 71.21 O ATOM 1064 CB HIS A 70 13.270 3.183 3.920 1.00 55.13 C ATOM 1065 CG HIS A 70 13.587 3.982 2.681 1.00 1.41 C ATOM 1066 ND1 HIS A 70 14.009 5.293 2.733 1.00 15.33 N ATOM 1067 CD2 HIS A 70 13.530 3.662 1.364 1.00 4.13 C ATOM 1068 CE1 HIS A 70 14.196 5.741 1.508 1.00 34.32 C ATOM 1069 NE2 HIS A 70 13.911 4.774 0.658 1.00 61.42 N ATOM 0 H HIS A 70 11.014 2.720 2.914 1.00 74.05 H new ATOM 0 HA HIS A 70 13.406 1.228 2.989 1.00 35.14 H new ATOM 0 HB2 HIS A 70 12.533 3.732 4.506 1.00 55.13 H new ATOM 0 HB3 HIS A 70 14.173 3.114 4.527 1.00 55.13 H new ATOM 0 HD2 HIS A 70 13.239 2.709 0.949 1.00 4.13 H new ATOM 0 HE1 HIS A 70 14.527 6.734 1.244 1.00 34.32 H new ATOM 0 HE2 HIS A 70 13.965 4.842 -0.358 1.00 61.42 H new ATOM 1078 N GLN A 71 11.585 1.111 5.757 1.00 51.42 N ATOM 1079 CA GLN A 71 11.355 0.362 7.017 1.00 45.22 C ATOM 1080 C GLN A 71 11.140 -1.145 6.724 1.00 10.23 C ATOM 1081 O GLN A 71 11.521 -2.002 7.524 1.00 1.43 O ATOM 1082 CB GLN A 71 10.135 0.944 7.791 1.00 34.14 C ATOM 1083 CG GLN A 71 8.805 0.869 7.016 1.00 42.30 C ATOM 1084 CD GLN A 71 7.579 1.291 7.828 1.00 63.32 C ATOM 1085 OE1 GLN A 71 7.174 2.455 7.806 1.00 55.01 O ATOM 1086 NE2 GLN A 71 6.986 0.355 8.559 1.00 73.24 N ATOM 0 H GLN A 71 10.828 1.751 5.516 1.00 51.42 H new ATOM 0 HA GLN A 71 12.241 0.470 7.642 1.00 45.22 H new ATOM 0 HB2 GLN A 71 10.025 0.406 8.733 1.00 34.14 H new ATOM 0 HB3 GLN A 71 10.340 1.985 8.041 1.00 34.14 H new ATOM 0 HG2 GLN A 71 8.877 1.503 6.132 1.00 42.30 H new ATOM 0 HG3 GLN A 71 8.660 -0.153 6.665 1.00 42.30 H new ATOM 0 HE21 GLN A 71 7.346 -0.599 8.555 1.00 73.24 H new ATOM 0 HE22 GLN A 71 6.170 0.590 9.124 1.00 73.24 H new ATOM 1095 N ALA A 72 10.524 -1.441 5.557 1.00 23.20 N ATOM 1096 CA ALA A 72 10.297 -2.825 5.070 1.00 10.14 C ATOM 1097 C ALA A 72 11.585 -3.421 4.450 1.00 11.15 C ATOM 1098 O ALA A 72 11.638 -4.625 4.151 1.00 32.53 O ATOM 1099 CB ALA A 72 9.142 -2.829 4.049 1.00 20.04 C ATOM 0 H ALA A 72 10.168 -0.726 4.923 1.00 23.20 H new ATOM 0 HA ALA A 72 10.025 -3.454 5.918 1.00 10.14 H new ATOM 0 HB1 ALA A 72 8.976 -3.845 3.692 1.00 20.04 H new ATOM 0 HB2 ALA A 72 8.234 -2.459 4.525 1.00 20.04 H new ATOM 0 HB3 ALA A 72 9.398 -2.186 3.207 1.00 20.04 H new ATOM 1105 N GLY A 73 12.608 -2.556 4.255 1.00 2.24 N ATOM 1106 CA GLY A 73 13.910 -2.955 3.719 1.00 61.24 C ATOM 1107 C GLY A 73 13.934 -2.974 2.197 1.00 11.31 C ATOM 1108 O GLY A 73 14.573 -3.838 1.593 1.00 43.42 O ATOM 0 H GLY A 73 12.543 -1.561 4.469 1.00 2.24 H new ATOM 0 HA2 GLY A 73 14.675 -2.268 4.082 1.00 61.24 H new ATOM 0 HA3 GLY A 73 14.166 -3.945 4.095 1.00 61.24 H new ATOM 1112 N TYR A 74 13.174 -2.056 1.578 1.00 21.33 N ATOM 1113 CA TYR A 74 13.185 -1.826 0.116 1.00 62.10 C ATOM 1114 C TYR A 74 13.535 -0.360 -0.174 1.00 51.04 C ATOM 1115 O TYR A 74 12.905 0.553 0.368 1.00 43.51 O ATOM 1116 CB TYR A 74 11.812 -2.217 -0.513 1.00 12.33 C ATOM 1117 CG TYR A 74 11.556 -3.731 -0.439 1.00 53.31 C ATOM 1118 CD1 TYR A 74 10.874 -4.300 0.639 1.00 12.54 C ATOM 1119 CD2 TYR A 74 12.077 -4.596 -1.407 1.00 53.10 C ATOM 1120 CE1 TYR A 74 10.717 -5.669 0.742 1.00 52.55 C ATOM 1121 CE2 TYR A 74 11.907 -5.964 -1.313 1.00 32.41 C ATOM 1122 CZ TYR A 74 11.241 -6.495 -0.231 1.00 71.23 C ATOM 1123 OH TYR A 74 11.103 -7.864 -0.117 1.00 34.40 O ATOM 0 H TYR A 74 12.528 -1.445 2.078 1.00 21.33 H new ATOM 0 HA TYR A 74 13.946 -2.459 -0.340 1.00 62.10 H new ATOM 0 HB2 TYR A 74 11.012 -1.688 0.005 1.00 12.33 H new ATOM 0 HB3 TYR A 74 11.785 -1.895 -1.554 1.00 12.33 H new ATOM 0 HD1 TYR A 74 10.462 -3.659 1.405 1.00 12.54 H new ATOM 0 HD2 TYR A 74 12.623 -4.187 -2.244 1.00 53.10 H new ATOM 0 HE1 TYR A 74 10.185 -6.091 1.582 1.00 52.55 H new ATOM 0 HE2 TYR A 74 12.294 -6.613 -2.084 1.00 32.41 H new ATOM 0 HH TYR A 74 11.527 -8.301 -0.885 1.00 34.40 H new ATOM 1133 N GLU A 75 14.568 -0.143 -1.017 1.00 30.25 N ATOM 1134 CA GLU A 75 14.918 1.186 -1.516 1.00 41.40 C ATOM 1135 C GLU A 75 13.873 1.626 -2.542 1.00 12.03 C ATOM 1136 O GLU A 75 13.766 1.040 -3.622 1.00 11.22 O ATOM 1137 CB GLU A 75 16.359 1.208 -2.131 1.00 4.53 C ATOM 1138 CG GLU A 75 17.507 1.072 -1.117 1.00 64.50 C ATOM 1139 CD GLU A 75 17.590 2.231 -0.094 1.00 52.24 C ATOM 1140 OE1 GLU A 75 16.799 2.254 0.881 1.00 24.20 O ATOM 1141 OE2 GLU A 75 18.456 3.125 -0.247 1.00 40.51 O1- ATOM 0 H GLU A 75 15.174 -0.886 -1.364 1.00 30.25 H new ATOM 0 HA GLU A 75 14.922 1.887 -0.682 1.00 41.40 H new ATOM 0 HB2 GLU A 75 16.439 0.399 -2.857 1.00 4.53 H new ATOM 0 HB3 GLU A 75 16.488 2.141 -2.679 1.00 4.53 H new ATOM 0 HG2 GLU A 75 17.390 0.133 -0.576 1.00 64.50 H new ATOM 0 HG3 GLU A 75 18.451 1.012 -1.659 1.00 64.50 H new ATOM 1148 N ALA A 76 13.056 2.602 -2.144 1.00 70.33 N ATOM 1149 CA ALA A 76 12.132 3.295 -3.039 1.00 75.30 C ATOM 1150 C ALA A 76 12.649 4.713 -3.271 1.00 43.33 C ATOM 1151 O ALA A 76 13.190 5.341 -2.350 1.00 71.03 O ATOM 1152 CB ALA A 76 10.723 3.310 -2.444 1.00 20.55 C ATOM 0 H ALA A 76 13.018 2.936 -1.181 1.00 70.33 H new ATOM 0 HA ALA A 76 12.076 2.773 -3.994 1.00 75.30 H new ATOM 0 HB1 ALA A 76 10.047 3.830 -3.123 1.00 20.55 H new ATOM 0 HB2 ALA A 76 10.377 2.286 -2.301 1.00 20.55 H new ATOM 0 HB3 ALA A 76 10.739 3.825 -1.483 1.00 20.55 H new ATOM 1158 N GLN A 77 12.495 5.195 -4.505 1.00 34.23 N ATOM 1159 CA GLN A 77 12.863 6.560 -4.917 1.00 51.31 C ATOM 1160 C GLN A 77 11.686 7.197 -5.653 1.00 12.24 C ATOM 1161 O GLN A 77 10.744 6.501 -6.079 1.00 53.11 O ATOM 1162 CB GLN A 77 14.126 6.548 -5.835 1.00 13.23 C ATOM 1163 CG GLN A 77 15.455 6.225 -5.121 1.00 44.22 C ATOM 1164 CD GLN A 77 15.894 7.311 -4.125 1.00 14.22 C ATOM 1165 OE1 GLN A 77 15.600 8.498 -4.289 1.00 54.35 O ATOM 1166 NE2 GLN A 77 16.608 6.914 -3.096 1.00 65.53 N ATOM 0 H GLN A 77 12.103 4.640 -5.266 1.00 34.23 H new ATOM 0 HA GLN A 77 13.101 7.143 -4.027 1.00 51.31 H new ATOM 0 HB2 GLN A 77 13.972 5.817 -6.629 1.00 13.23 H new ATOM 0 HB3 GLN A 77 14.217 7.523 -6.313 1.00 13.23 H new ATOM 0 HG2 GLN A 77 15.353 5.277 -4.592 1.00 44.22 H new ATOM 0 HG3 GLN A 77 16.237 6.091 -5.868 1.00 44.22 H new ATOM 0 HE21 GLN A 77 16.837 5.926 -2.985 1.00 65.53 H new ATOM 0 HE22 GLN A 77 16.934 7.594 -2.409 1.00 65.53 H new ATOM 1175 N LEU A 78 11.741 8.533 -5.770 1.00 44.24 N ATOM 1176 CA LEU A 78 10.778 9.311 -6.565 1.00 21.22 C ATOM 1177 C LEU A 78 10.803 8.874 -8.032 1.00 43.43 C ATOM 1178 O LEU A 78 9.777 8.900 -8.684 1.00 41.43 O ATOM 1179 CB LEU A 78 11.062 10.835 -6.450 1.00 14.23 C ATOM 1180 CG LEU A 78 11.018 11.418 -5.006 1.00 15.05 C ATOM 1181 CD1 LEU A 78 11.245 12.942 -5.005 1.00 34.43 C ATOM 1182 CD2 LEU A 78 9.702 11.055 -4.299 1.00 45.24 C ATOM 0 H LEU A 78 12.454 9.104 -5.316 1.00 44.24 H new ATOM 0 HA LEU A 78 9.783 9.117 -6.164 1.00 21.22 H new ATOM 0 HB2 LEU A 78 12.045 11.037 -6.875 1.00 14.23 H new ATOM 0 HB3 LEU A 78 10.335 11.370 -7.061 1.00 14.23 H new ATOM 0 HG LEU A 78 11.835 10.963 -4.446 1.00 15.05 H new ATOM 0 HD11 LEU A 78 11.208 13.315 -3.981 1.00 34.43 H new ATOM 0 HD12 LEU A 78 12.221 13.165 -5.437 1.00 34.43 H new ATOM 0 HD13 LEU A 78 10.467 13.426 -5.596 1.00 34.43 H new ATOM 0 HD21 LEU A 78 9.701 11.476 -3.294 1.00 45.24 H new ATOM 0 HD22 LEU A 78 8.862 11.461 -4.863 1.00 45.24 H new ATOM 0 HD23 LEU A 78 9.609 9.971 -4.239 1.00 45.24 H new ATOM 1194 N SER A 79 11.989 8.460 -8.518 1.00 25.13 N ATOM 1195 CA SER A 79 12.179 7.972 -9.898 1.00 0.45 C ATOM 1196 C SER A 79 11.404 6.661 -10.151 1.00 13.22 C ATOM 1197 O SER A 79 10.883 6.442 -11.252 1.00 11.33 O ATOM 1198 CB SER A 79 13.685 7.779 -10.176 1.00 20.11 C ATOM 1199 OG SER A 79 14.411 8.973 -9.902 1.00 63.51 O ATOM 0 H SER A 79 12.845 8.455 -7.963 1.00 25.13 H new ATOM 0 HA SER A 79 11.779 8.719 -10.584 1.00 0.45 H new ATOM 0 HB2 SER A 79 14.071 6.965 -9.562 1.00 20.11 H new ATOM 0 HB3 SER A 79 13.832 7.490 -11.217 1.00 20.11 H new ATOM 0 HG SER A 79 15.363 8.826 -10.084 1.00 63.51 H new ATOM 1205 N ASP A 80 11.324 5.803 -9.112 1.00 1.33 N ATOM 1206 CA ASP A 80 10.545 4.550 -9.164 1.00 30.24 C ATOM 1207 C ASP A 80 9.035 4.861 -9.176 1.00 73.44 C ATOM 1208 O ASP A 80 8.284 4.260 -9.934 1.00 53.41 O ATOM 1209 CB ASP A 80 10.886 3.628 -7.962 1.00 53.05 C ATOM 1210 CG ASP A 80 12.351 3.157 -7.929 1.00 53.20 C ATOM 1211 OD1 ASP A 80 12.766 2.393 -8.832 1.00 52.33 O ATOM 1212 OD2 ASP A 80 13.098 3.553 -7.007 1.00 10.01 O1- ATOM 0 H ASP A 80 11.794 5.958 -8.220 1.00 1.33 H new ATOM 0 HA ASP A 80 10.811 4.027 -10.082 1.00 30.24 H new ATOM 0 HB2 ASP A 80 10.665 4.159 -7.036 1.00 53.05 H new ATOM 0 HB3 ASP A 80 10.235 2.754 -7.992 1.00 53.05 H new ATOM 1217 N LEU A 81 8.612 5.809 -8.328 1.00 74.15 N ATOM 1218 CA LEU A 81 7.189 6.224 -8.199 1.00 5.11 C ATOM 1219 C LEU A 81 6.692 7.028 -9.418 1.00 21.15 C ATOM 1220 O LEU A 81 5.518 6.932 -9.800 1.00 13.13 O ATOM 1221 CB LEU A 81 7.013 7.036 -6.875 1.00 54.12 C ATOM 1222 CG LEU A 81 6.869 6.159 -5.589 1.00 51.30 C ATOM 1223 CD1 LEU A 81 7.134 6.966 -4.304 1.00 0.24 C ATOM 1224 CD2 LEU A 81 5.474 5.484 -5.553 1.00 3.20 C ATOM 0 H LEU A 81 9.241 6.317 -7.706 1.00 74.15 H new ATOM 0 HA LEU A 81 6.574 5.325 -8.164 1.00 5.11 H new ATOM 0 HB2 LEU A 81 7.870 7.698 -6.753 1.00 54.12 H new ATOM 0 HB3 LEU A 81 6.131 7.670 -6.967 1.00 54.12 H new ATOM 0 HG LEU A 81 7.631 5.381 -5.631 1.00 51.30 H new ATOM 0 HD11 LEU A 81 7.023 6.316 -3.436 1.00 0.24 H new ATOM 0 HD12 LEU A 81 8.147 7.367 -4.329 1.00 0.24 H new ATOM 0 HD13 LEU A 81 6.420 7.787 -4.236 1.00 0.24 H new ATOM 0 HD21 LEU A 81 5.387 4.876 -4.652 1.00 3.20 H new ATOM 0 HD22 LEU A 81 4.699 6.250 -5.550 1.00 3.20 H new ATOM 0 HD23 LEU A 81 5.354 4.850 -6.431 1.00 3.20 H new ATOM 1236 N PHE A 82 7.605 7.796 -10.026 1.00 24.12 N ATOM 1237 CA PHE A 82 7.285 8.736 -11.113 1.00 60.00 C ATOM 1238 C PHE A 82 7.184 7.972 -12.437 1.00 71.45 C ATOM 1239 O PHE A 82 6.244 8.173 -13.207 1.00 4.01 O ATOM 1240 CB PHE A 82 8.367 9.859 -11.200 1.00 43.43 C ATOM 1241 CG PHE A 82 7.890 11.154 -11.860 1.00 12.01 C ATOM 1242 CD1 PHE A 82 8.129 11.420 -13.209 1.00 13.30 C ATOM 1243 CD2 PHE A 82 7.189 12.107 -11.115 1.00 61.11 C ATOM 1244 CE1 PHE A 82 7.692 12.600 -13.786 1.00 43.04 C ATOM 1245 CE2 PHE A 82 6.754 13.282 -11.691 1.00 71.25 C ATOM 1246 CZ PHE A 82 7.004 13.529 -13.028 1.00 71.24 C ATOM 0 H PHE A 82 8.594 7.784 -9.777 1.00 24.12 H new ATOM 0 HA PHE A 82 6.326 9.211 -10.907 1.00 60.00 H new ATOM 0 HB2 PHE A 82 8.716 10.087 -10.193 1.00 43.43 H new ATOM 0 HB3 PHE A 82 9.224 9.478 -11.756 1.00 43.43 H new ATOM 0 HD1 PHE A 82 8.661 10.697 -13.810 1.00 13.30 H new ATOM 0 HD2 PHE A 82 6.985 11.920 -10.071 1.00 61.11 H new ATOM 0 HE1 PHE A 82 7.889 12.795 -14.830 1.00 43.04 H new ATOM 0 HE2 PHE A 82 6.218 14.009 -11.098 1.00 71.25 H new ATOM 0 HZ PHE A 82 6.662 14.448 -13.480 1.00 71.24 H new ATOM 1256 N ASN A 83 8.171 7.089 -12.682 1.00 71.43 N ATOM 1257 CA ASN A 83 8.244 6.277 -13.914 1.00 50.35 C ATOM 1258 C ASN A 83 7.275 5.083 -13.846 1.00 43.32 C ATOM 1259 O ASN A 83 6.762 4.633 -14.874 1.00 2.43 O ATOM 1260 CB ASN A 83 9.698 5.775 -14.140 1.00 25.24 C ATOM 1261 CG ASN A 83 9.913 5.029 -15.470 1.00 54.41 C ATOM 1262 OD1 ASN A 83 10.677 4.065 -15.535 1.00 3.24 O ATOM 1263 ND2 ASN A 83 9.288 5.493 -16.547 1.00 11.23 N ATOM 0 H ASN A 83 8.939 6.918 -12.033 1.00 71.43 H new ATOM 0 HA ASN A 83 7.950 6.906 -14.754 1.00 50.35 H new ATOM 0 HB2 ASN A 83 10.374 6.629 -14.103 1.00 25.24 H new ATOM 0 HB3 ASN A 83 9.973 5.114 -13.318 1.00 25.24 H new ATOM 0 HD21 ASN A 83 9.436 5.049 -17.453 1.00 11.23 H new ATOM 0 HD22 ASN A 83 8.660 6.293 -16.467 1.00 11.23 H new ATOM 1270 N HIS A 84 7.031 4.578 -12.623 1.00 15.15 N ATOM 1271 CA HIS A 84 6.134 3.432 -12.377 1.00 42.10 C ATOM 1272 C HIS A 84 5.028 3.880 -11.394 1.00 13.12 C ATOM 1273 O HIS A 84 5.162 3.691 -10.175 1.00 54.15 O ATOM 1274 CB HIS A 84 6.931 2.217 -11.808 1.00 72.20 C ATOM 1275 CG HIS A 84 8.176 1.868 -12.585 1.00 43.14 C ATOM 1276 ND1 HIS A 84 8.205 0.948 -13.609 1.00 55.03 N ATOM 1277 CD2 HIS A 84 9.446 2.336 -12.483 1.00 43.43 C ATOM 1278 CE1 HIS A 84 9.423 0.864 -14.097 1.00 31.22 C ATOM 1279 NE2 HIS A 84 10.191 1.696 -13.434 1.00 32.13 N ATOM 0 H HIS A 84 7.452 4.954 -11.773 1.00 15.15 H new ATOM 0 HA HIS A 84 5.681 3.109 -13.314 1.00 42.10 H new ATOM 0 HB2 HIS A 84 7.210 2.432 -10.776 1.00 72.20 H new ATOM 0 HB3 HIS A 84 6.275 1.346 -11.786 1.00 72.20 H new ATOM 0 HD2 HIS A 84 9.802 3.076 -11.781 1.00 43.43 H new ATOM 0 HE1 HIS A 84 9.737 0.220 -14.905 1.00 31.22 H new ATOM 0 HE2 HIS A 84 11.186 1.842 -13.602 1.00 32.13 H new ATOM 1288 N PRO A 85 3.937 4.547 -11.906 1.00 12.11 N ATOM 1289 CA PRO A 85 2.832 5.013 -11.049 1.00 14.33 C ATOM 1290 C PRO A 85 1.876 3.862 -10.667 1.00 63.32 C ATOM 1291 O PRO A 85 1.179 3.962 -9.666 1.00 54.33 O ATOM 1292 CB PRO A 85 2.144 6.089 -11.919 1.00 72.15 C ATOM 1293 CG PRO A 85 2.383 5.651 -13.333 1.00 11.34 C ATOM 1294 CD PRO A 85 3.706 4.901 -13.338 1.00 63.43 C ATOM 0 HA PRO A 85 3.169 5.404 -10.089 1.00 14.33 H new ATOM 0 HB2 PRO A 85 1.078 6.153 -11.700 1.00 72.15 H new ATOM 0 HB3 PRO A 85 2.567 7.076 -11.734 1.00 72.15 H new ATOM 0 HG2 PRO A 85 1.573 5.010 -13.682 1.00 11.34 H new ATOM 0 HG3 PRO A 85 2.422 6.510 -14.003 1.00 11.34 H new ATOM 0 HD2 PRO A 85 3.656 4.010 -13.964 1.00 63.43 H new ATOM 0 HD3 PRO A 85 4.513 5.521 -13.729 1.00 63.43 H new ATOM 1302 N ARG A 86 1.852 2.776 -11.473 1.00 35.33 N ATOM 1303 CA ARG A 86 1.076 1.556 -11.160 1.00 52.33 C ATOM 1304 C ARG A 86 1.681 0.849 -9.936 1.00 60.22 C ATOM 1305 O ARG A 86 2.902 0.850 -9.762 1.00 45.42 O ATOM 1306 CB ARG A 86 1.021 0.593 -12.391 1.00 5.20 C ATOM 1307 CG ARG A 86 -0.163 0.828 -13.355 1.00 44.40 C ATOM 1308 CD ARG A 86 -0.120 2.165 -14.099 1.00 74.33 C ATOM 1309 NE ARG A 86 0.914 2.196 -15.147 1.00 11.24 N ATOM 1310 CZ ARG A 86 1.120 3.230 -15.981 1.00 15.32 C ATOM 1311 NH1 ARG A 86 0.379 4.332 -15.893 1.00 11.03 N1+ ATOM 1312 NH2 ARG A 86 2.055 3.151 -16.916 1.00 51.52 N ATOM 0 H ARG A 86 2.366 2.721 -12.352 1.00 35.33 H new ATOM 0 HA ARG A 86 0.052 1.847 -10.925 1.00 52.33 H new ATOM 0 HB2 ARG A 86 1.951 0.692 -12.951 1.00 5.20 H new ATOM 0 HB3 ARG A 86 0.975 -0.434 -12.028 1.00 5.20 H new ATOM 0 HG2 ARG A 86 -0.185 0.020 -14.086 1.00 44.40 H new ATOM 0 HG3 ARG A 86 -1.093 0.771 -12.789 1.00 44.40 H new ATOM 0 HD2 ARG A 86 -1.094 2.358 -14.549 1.00 74.33 H new ATOM 0 HD3 ARG A 86 0.066 2.968 -13.386 1.00 74.33 H new ATOM 0 HE ARG A 86 1.515 1.378 -15.247 1.00 11.24 H new ATOM 0 HH11 ARG A 86 -0.354 4.398 -15.187 1.00 11.03 H new ATOM 0 HH12 ARG A 86 0.545 5.110 -16.531 1.00 11.03 H new ATOM 0 HH21 ARG A 86 2.619 2.305 -17.003 1.00 51.52 H new ATOM 0 HH22 ARG A 86 2.211 3.936 -17.549 1.00 51.52 H new ATOM 1326 N LEU A 87 0.807 0.248 -9.110 1.00 52.23 N ATOM 1327 CA LEU A 87 1.183 -0.379 -7.833 1.00 35.35 C ATOM 1328 C LEU A 87 2.106 -1.576 -8.063 1.00 4.43 C ATOM 1329 O LEU A 87 3.187 -1.643 -7.482 1.00 70.10 O ATOM 1330 CB LEU A 87 -0.108 -0.789 -7.070 1.00 71.12 C ATOM 1331 CG LEU A 87 0.016 -1.227 -5.561 1.00 12.14 C ATOM 1332 CD1 LEU A 87 -1.354 -1.158 -4.881 1.00 51.01 C ATOM 1333 CD2 LEU A 87 0.619 -2.645 -5.373 1.00 40.12 C ATOM 0 H LEU A 87 -0.190 0.184 -9.313 1.00 52.23 H new ATOM 0 HA LEU A 87 1.738 0.336 -7.226 1.00 35.35 H new ATOM 0 HB2 LEU A 87 -0.801 0.052 -7.115 1.00 71.12 H new ATOM 0 HB3 LEU A 87 -0.569 -1.612 -7.617 1.00 71.12 H new ATOM 0 HG LEU A 87 0.710 -0.527 -5.096 1.00 12.14 H new ATOM 0 HD11 LEU A 87 -1.259 -1.462 -3.839 1.00 51.01 H new ATOM 0 HD12 LEU A 87 -1.732 -0.137 -4.928 1.00 51.01 H new ATOM 0 HD13 LEU A 87 -2.048 -1.826 -5.392 1.00 51.01 H new ATOM 0 HD21 LEU A 87 0.674 -2.879 -4.310 1.00 40.12 H new ATOM 0 HD22 LEU A 87 -0.013 -3.378 -5.874 1.00 40.12 H new ATOM 0 HD23 LEU A 87 1.620 -2.675 -5.803 1.00 40.12 H new ATOM 1345 N ALA A 88 1.648 -2.518 -8.908 1.00 11.20 N ATOM 1346 CA ALA A 88 2.392 -3.756 -9.213 1.00 54.51 C ATOM 1347 C ALA A 88 3.690 -3.452 -9.978 1.00 72.31 C ATOM 1348 O ALA A 88 4.699 -4.138 -9.811 1.00 71.01 O ATOM 1349 CB ALA A 88 1.497 -4.711 -10.008 1.00 4.35 C ATOM 0 H ALA A 88 0.756 -2.444 -9.397 1.00 11.20 H new ATOM 0 HA ALA A 88 2.674 -4.234 -8.275 1.00 54.51 H new ATOM 0 HB1 ALA A 88 2.048 -5.624 -10.232 1.00 4.35 H new ATOM 0 HB2 ALA A 88 0.613 -4.956 -9.419 1.00 4.35 H new ATOM 0 HB3 ALA A 88 1.192 -4.233 -10.939 1.00 4.35 H new ATOM 1355 N ASP A 89 3.642 -2.397 -10.806 1.00 21.05 N ATOM 1356 CA ASP A 89 4.791 -1.931 -11.602 1.00 73.42 C ATOM 1357 C ASP A 89 5.856 -1.284 -10.684 1.00 74.44 C ATOM 1358 O ASP A 89 7.063 -1.400 -10.927 1.00 30.21 O ATOM 1359 CB ASP A 89 4.273 -0.944 -12.684 1.00 52.41 C ATOM 1360 CG ASP A 89 5.305 -0.530 -13.748 1.00 34.03 C ATOM 1361 OD1 ASP A 89 6.168 -1.353 -14.135 1.00 34.35 O ATOM 1362 OD2 ASP A 89 5.251 0.624 -14.228 1.00 52.34 O1- ATOM 0 H ASP A 89 2.800 -1.839 -10.944 1.00 21.05 H new ATOM 0 HA ASP A 89 5.276 -2.771 -12.100 1.00 73.42 H new ATOM 0 HB2 ASP A 89 3.420 -1.398 -13.187 1.00 52.41 H new ATOM 0 HB3 ASP A 89 3.908 -0.045 -12.187 1.00 52.41 H new ATOM 1367 N PHE A 90 5.386 -0.623 -9.611 1.00 40.31 N ATOM 1368 CA PHE A 90 6.255 -0.048 -8.566 1.00 64.41 C ATOM 1369 C PHE A 90 6.811 -1.164 -7.659 1.00 55.44 C ATOM 1370 O PHE A 90 7.981 -1.135 -7.265 1.00 71.35 O ATOM 1371 CB PHE A 90 5.484 1.019 -7.736 1.00 13.53 C ATOM 1372 CG PHE A 90 6.280 1.601 -6.563 1.00 70.33 C ATOM 1373 CD1 PHE A 90 7.461 2.312 -6.782 1.00 34.25 C ATOM 1374 CD2 PHE A 90 5.859 1.423 -5.244 1.00 61.20 C ATOM 1375 CE1 PHE A 90 8.186 2.820 -5.721 1.00 71.14 C ATOM 1376 CE2 PHE A 90 6.581 1.935 -4.188 1.00 55.13 C ATOM 1377 CZ PHE A 90 7.744 2.633 -4.426 1.00 2.52 C ATOM 0 H PHE A 90 4.391 -0.472 -9.443 1.00 40.31 H new ATOM 0 HA PHE A 90 7.097 0.450 -9.047 1.00 64.41 H new ATOM 0 HB2 PHE A 90 5.187 1.833 -8.398 1.00 13.53 H new ATOM 0 HB3 PHE A 90 4.568 0.571 -7.351 1.00 13.53 H new ATOM 0 HD1 PHE A 90 7.812 2.467 -7.792 1.00 34.25 H new ATOM 0 HD2 PHE A 90 4.950 0.874 -5.048 1.00 61.20 H new ATOM 0 HE1 PHE A 90 9.100 3.365 -5.905 1.00 71.14 H new ATOM 0 HE2 PHE A 90 6.235 1.789 -3.175 1.00 55.13 H new ATOM 0 HZ PHE A 90 8.311 3.035 -3.599 1.00 2.52 H new ATOM 1387 N ALA A 91 5.968 -2.164 -7.375 1.00 44.42 N ATOM 1388 CA ALA A 91 6.321 -3.311 -6.522 1.00 12.33 C ATOM 1389 C ALA A 91 7.402 -4.187 -7.196 1.00 0.10 C ATOM 1390 O ALA A 91 8.215 -4.825 -6.515 1.00 73.13 O ATOM 1391 CB ALA A 91 5.051 -4.119 -6.200 1.00 43.22 C ATOM 0 H ALA A 91 5.013 -2.203 -7.732 1.00 44.42 H new ATOM 0 HA ALA A 91 6.746 -2.948 -5.586 1.00 12.33 H new ATOM 0 HB1 ALA A 91 5.311 -4.969 -5.569 1.00 43.22 H new ATOM 0 HB2 ALA A 91 4.338 -3.482 -5.677 1.00 43.22 H new ATOM 0 HB3 ALA A 91 4.604 -4.479 -7.127 1.00 43.22 H new ATOM 1397 N ALA A 92 7.398 -4.184 -8.541 1.00 44.44 N ATOM 1398 CA ALA A 92 8.379 -4.909 -9.368 1.00 0.22 C ATOM 1399 C ALA A 92 9.737 -4.173 -9.430 1.00 24.23 C ATOM 1400 O ALA A 92 10.788 -4.820 -9.494 1.00 22.24 O ATOM 1401 CB ALA A 92 7.811 -5.114 -10.784 1.00 12.21 C ATOM 0 H ALA A 92 6.707 -3.673 -9.090 1.00 44.44 H new ATOM 0 HA ALA A 92 8.560 -5.879 -8.905 1.00 0.22 H new ATOM 0 HB1 ALA A 92 8.538 -5.650 -11.394 1.00 12.21 H new ATOM 0 HB2 ALA A 92 6.889 -5.693 -10.726 1.00 12.21 H new ATOM 0 HB3 ALA A 92 7.603 -4.144 -11.236 1.00 12.21 H new ATOM 1407 N THR A 93 9.710 -2.819 -9.408 1.00 0.21 N ATOM 1408 CA THR A 93 10.936 -1.985 -9.547 1.00 51.10 C ATOM 1409 C THR A 93 11.626 -1.730 -8.182 1.00 21.53 C ATOM 1410 O THR A 93 12.711 -1.123 -8.134 1.00 35.52 O ATOM 1411 CB THR A 93 10.640 -0.620 -10.268 1.00 63.43 C ATOM 1412 OG1 THR A 93 11.864 0.057 -10.573 1.00 62.22 O ATOM 1413 CG2 THR A 93 9.757 0.316 -9.435 1.00 1.34 C ATOM 0 H THR A 93 8.853 -2.277 -9.295 1.00 0.21 H new ATOM 0 HA THR A 93 11.622 -2.558 -10.171 1.00 51.10 H new ATOM 0 HB THR A 93 10.099 -0.869 -11.181 1.00 63.43 H new ATOM 0 HG1 THR A 93 12.558 -0.220 -9.939 1.00 62.22 H new ATOM 0 HG21 THR A 93 9.588 1.242 -9.985 1.00 1.34 H new ATOM 0 HG22 THR A 93 8.801 -0.168 -9.236 1.00 1.34 H new ATOM 0 HG23 THR A 93 10.254 0.541 -8.491 1.00 1.34 H new ATOM 1421 N LEU A 94 10.997 -2.195 -7.086 1.00 22.25 N ATOM 1422 CA LEU A 94 11.583 -2.114 -5.735 1.00 5.30 C ATOM 1423 C LEU A 94 12.822 -3.008 -5.613 1.00 63.41 C ATOM 1424 O LEU A 94 12.776 -4.193 -5.961 1.00 51.23 O ATOM 1425 CB LEU A 94 10.543 -2.504 -4.653 1.00 35.43 C ATOM 1426 CG LEU A 94 9.441 -1.447 -4.379 1.00 1.41 C ATOM 1427 CD1 LEU A 94 8.380 -2.000 -3.422 1.00 10.34 C ATOM 1428 CD2 LEU A 94 10.057 -0.130 -3.847 1.00 72.11 C ATOM 0 H LEU A 94 10.076 -2.634 -7.111 1.00 22.25 H new ATOM 0 HA LEU A 94 11.885 -1.079 -5.574 1.00 5.30 H new ATOM 0 HB2 LEU A 94 10.063 -3.435 -4.953 1.00 35.43 H new ATOM 0 HB3 LEU A 94 11.071 -2.704 -3.721 1.00 35.43 H new ATOM 0 HG LEU A 94 8.945 -1.219 -5.323 1.00 1.41 H new ATOM 0 HD11 LEU A 94 7.618 -1.241 -3.245 1.00 10.34 H new ATOM 0 HD12 LEU A 94 7.917 -2.883 -3.863 1.00 10.34 H new ATOM 0 HD13 LEU A 94 8.849 -2.271 -2.476 1.00 10.34 H new ATOM 0 HD21 LEU A 94 9.264 0.594 -3.663 1.00 72.11 H new ATOM 0 HD22 LEU A 94 10.591 -0.327 -2.917 1.00 72.11 H new ATOM 0 HD23 LEU A 94 10.751 0.272 -4.586 1.00 72.11 H new ATOM 1440 N ARG A 95 13.921 -2.417 -5.126 1.00 33.33 N ATOM 1441 CA ARG A 95 15.164 -3.134 -4.814 1.00 42.55 C ATOM 1442 C ARG A 95 15.223 -3.396 -3.312 1.00 0.13 C ATOM 1443 O ARG A 95 14.934 -2.495 -2.528 1.00 74.40 O ATOM 1444 CB ARG A 95 16.390 -2.298 -5.263 1.00 11.44 C ATOM 1445 CG ARG A 95 16.462 -2.061 -6.783 1.00 3.42 C ATOM 1446 CD ARG A 95 17.599 -1.108 -7.189 1.00 31.42 C ATOM 1447 NE ARG A 95 17.648 -0.894 -8.651 1.00 14.40 N ATOM 1448 CZ ARG A 95 16.781 -0.156 -9.364 1.00 34.01 C ATOM 1449 NH1 ARG A 95 15.752 0.456 -8.786 1.00 45.31 N1+ ATOM 1450 NH2 ARG A 95 16.946 -0.041 -10.665 1.00 30.53 N ATOM 0 H ARG A 95 13.972 -1.416 -4.936 1.00 33.33 H new ATOM 0 HA ARG A 95 15.183 -4.083 -5.349 1.00 42.55 H new ATOM 0 HB2 ARG A 95 16.365 -1.334 -4.756 1.00 11.44 H new ATOM 0 HB3 ARG A 95 17.300 -2.804 -4.941 1.00 11.44 H new ATOM 0 HG2 ARG A 95 16.599 -3.017 -7.288 1.00 3.42 H new ATOM 0 HG3 ARG A 95 15.512 -1.652 -7.127 1.00 3.42 H new ATOM 0 HD2 ARG A 95 17.465 -0.150 -6.687 1.00 31.42 H new ATOM 0 HD3 ARG A 95 18.552 -1.515 -6.850 1.00 31.42 H new ATOM 0 HE ARG A 95 18.406 -1.346 -9.163 1.00 14.40 H new ATOM 0 HH11 ARG A 95 15.607 0.371 -7.780 1.00 45.31 H new ATOM 0 HH12 ARG A 95 15.107 1.011 -9.349 1.00 45.31 H new ATOM 0 HH21 ARG A 95 17.727 -0.510 -11.123 1.00 30.53 H new ATOM 0 HH22 ARG A 95 16.293 0.517 -11.215 1.00 30.53 H new ATOM 1464 N LYS A 96 15.580 -4.626 -2.921 1.00 73.11 N ATOM 1465 CA LYS A 96 15.746 -4.991 -1.512 1.00 72.24 C ATOM 1466 C LYS A 96 17.010 -4.320 -0.954 1.00 33.53 C ATOM 1467 O LYS A 96 18.122 -4.600 -1.422 1.00 35.13 O ATOM 1468 CB LYS A 96 15.811 -6.531 -1.360 1.00 3.24 C ATOM 1469 CG LYS A 96 15.939 -7.023 0.105 1.00 43.30 C ATOM 1470 CD LYS A 96 15.871 -8.564 0.232 1.00 3.25 C ATOM 1471 CE LYS A 96 14.530 -9.141 -0.261 1.00 62.43 C ATOM 1472 NZ LYS A 96 14.488 -10.620 -0.141 1.00 22.24 N1+ ATOM 0 H LYS A 96 15.761 -5.391 -3.570 1.00 73.11 H new ATOM 0 HA LYS A 96 14.887 -4.639 -0.940 1.00 72.24 H new ATOM 0 HB2 LYS A 96 14.914 -6.966 -1.800 1.00 3.24 H new ATOM 0 HB3 LYS A 96 16.660 -6.905 -1.932 1.00 3.24 H new ATOM 0 HG2 LYS A 96 16.883 -6.671 0.520 1.00 43.30 H new ATOM 0 HG3 LYS A 96 15.143 -6.579 0.703 1.00 43.30 H new ATOM 0 HD2 LYS A 96 16.686 -9.008 -0.340 1.00 3.25 H new ATOM 0 HD3 LYS A 96 16.022 -8.846 1.274 1.00 3.25 H new ATOM 0 HE2 LYS A 96 13.714 -8.706 0.316 1.00 62.43 H new ATOM 0 HE3 LYS A 96 14.372 -8.856 -1.301 1.00 62.43 H new ATOM 0 HZ1 LYS A 96 13.570 -10.970 -0.483 1.00 22.24 H new ATOM 0 HZ2 LYS A 96 15.251 -11.036 -0.711 1.00 22.24 H new ATOM 0 HZ3 LYS A 96 14.613 -10.891 0.855 1.00 22.24 H new ATOM 1486 N THR A 97 16.812 -3.394 -0.006 1.00 64.33 N ATOM 1487 CA THR A 97 17.898 -2.733 0.716 1.00 24.42 C ATOM 1488 C THR A 97 18.650 -3.755 1.582 1.00 43.32 C ATOM 1489 O THR A 97 18.049 -4.724 2.080 1.00 4.33 O ATOM 1490 CB THR A 97 17.364 -1.597 1.661 1.00 24.15 C ATOM 1491 OG1 THR A 97 16.228 -0.958 1.076 1.00 55.25 O ATOM 1492 CG2 THR A 97 18.438 -0.535 1.928 1.00 60.14 C ATOM 0 H THR A 97 15.884 -3.083 0.281 1.00 64.33 H new ATOM 0 HA THR A 97 18.559 -2.294 -0.032 1.00 24.42 H new ATOM 0 HB THR A 97 17.088 -2.067 2.605 1.00 24.15 H new ATOM 0 HG1 THR A 97 15.904 -0.254 1.675 1.00 55.25 H new ATOM 0 HG21 THR A 97 18.033 0.235 2.585 1.00 60.14 H new ATOM 0 HG22 THR A 97 19.301 -1.001 2.404 1.00 60.14 H new ATOM 0 HG23 THR A 97 18.745 -0.082 0.985 1.00 60.14 H new