USER MOD reduce.3.24.130724 H: found=0, std=0, add=567, rem=0, adj=14 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 74 TYR OH : rot 180:sc= 0.422 USER MOD Set 1.2: A 96 LYS NZ :NH3+ 174:sc= 0.442 (180deg=0) USER MOD Set 2.1: A 83 ASN : amide:sc= -0.0009 K(o=-0.21,f=-3.3!) USER MOD Set 2.2: A 84 HIS : no HD1:sc= -0.499 X(o=-0.21,f=-0.47) USER MOD Set 2.3: A 93 THR OG1 : rot -32:sc= 0.292 USER MOD Set 3.1: A 70 HIS : no HD1:sc= -0.591 K(o=-0.49,f=-3.5) USER MOD Set 3.2: A 77 GLN : amide:sc= 0.0975 K(o=-0.49,f=-2.9) USER MOD Set 4.1: A 47 THR OG1 : rot -17:sc= 0.286 USER MOD Set 4.2: A 50 THR OG1 : rot -150:sc= 1.16 USER MOD Set 5.1: A 38 GLN : amide:sc= 0 X(o=-0.056,f=-0.14) USER MOD Set 5.2: A 45 ASN : amide:sc= -0.0565 K(o=-0.056,f=-1.3) USER MOD Single : A 26 GLN : amide:sc= -1.46 K(o=-1.5,f=-4.4!) USER MOD Single : A 31 LYS NZ :NH3+ 174:sc= 0.162 (180deg=0.0628) USER MOD Single : A 32 GLN : amide:sc= -0.845 X(o=-0.84,f=-0.55) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 42 SER OG : rot -10:sc= 0.427 USER MOD Single : A 43 THR OG1 : rot 98:sc= -0.993 USER MOD Single : A 54 GLN : amide:sc= 0.064 X(o=0.064,f=-0.035) USER MOD Single : A 55 GLN : amide:sc= -0.0121 X(o=-0.012,f=-0.35) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 67:sc= 0.577 USER MOD Single : A 66 THR OG1 : rot -80:sc= 0.801 USER MOD Single : A 68 GLN : amide:sc= -0.0294 X(o=-0.029,f=-0.35) USER MOD Single : A 71 GLN :FLIP amide:sc= 0 F(o=-2!,f=0) USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD Single : A 97 THR OG1 : rot 180:sc= -0.069 USER MOD ----------------------------------------------------------------- ATOM 353 N LEU A 24 -7.220 -6.211 -6.830 1.00 70.13 N ATOM 354 CA LEU A 24 -6.419 -6.131 -5.580 1.00 15.42 C ATOM 355 C LEU A 24 -5.023 -6.774 -5.772 1.00 54.23 C ATOM 356 O LEU A 24 -4.954 -7.917 -6.231 1.00 53.50 O ATOM 357 CB LEU A 24 -7.196 -6.866 -4.441 1.00 23.13 C ATOM 358 CG LEU A 24 -6.592 -6.777 -2.999 1.00 54.24 C ATOM 359 CD1 LEU A 24 -6.705 -5.352 -2.403 1.00 23.24 C ATOM 360 CD2 LEU A 24 -7.242 -7.830 -2.074 1.00 25.41 C ATOM 0 HA LEU A 24 -6.269 -5.084 -5.317 1.00 15.42 H new ATOM 0 HB2 LEU A 24 -8.210 -6.466 -4.409 1.00 23.13 H new ATOM 0 HB3 LEU A 24 -7.277 -7.919 -4.710 1.00 23.13 H new ATOM 0 HG LEU A 24 -5.527 -6.997 -3.075 1.00 54.24 H new ATOM 0 HD11 LEU A 24 -6.273 -5.341 -1.402 1.00 23.24 H new ATOM 0 HD12 LEU A 24 -6.167 -4.648 -3.038 1.00 23.24 H new ATOM 0 HD13 LEU A 24 -7.754 -5.063 -2.348 1.00 23.24 H new ATOM 0 HD21 LEU A 24 -6.810 -7.754 -1.076 1.00 25.41 H new ATOM 0 HD22 LEU A 24 -8.316 -7.653 -2.019 1.00 25.41 H new ATOM 0 HD23 LEU A 24 -7.059 -8.828 -2.473 1.00 25.41 H new ATOM 372 N PRO A 25 -3.898 -6.052 -5.415 1.00 3.20 N ATOM 373 CA PRO A 25 -2.513 -6.443 -5.795 1.00 15.23 C ATOM 374 C PRO A 25 -2.129 -7.872 -5.361 1.00 10.44 C ATOM 375 O PRO A 25 -2.360 -8.269 -4.207 1.00 65.24 O ATOM 376 CB PRO A 25 -1.636 -5.385 -5.086 1.00 54.21 C ATOM 377 CG PRO A 25 -2.533 -4.221 -4.867 1.00 73.12 C ATOM 378 CD PRO A 25 -3.885 -4.817 -4.579 1.00 44.30 C ATOM 0 HA PRO A 25 -2.389 -6.465 -6.878 1.00 15.23 H new ATOM 0 HB2 PRO A 25 -1.246 -5.765 -4.142 1.00 54.21 H new ATOM 0 HB3 PRO A 25 -0.777 -5.111 -5.698 1.00 54.21 H new ATOM 0 HG2 PRO A 25 -2.187 -3.608 -4.035 1.00 73.12 H new ATOM 0 HG3 PRO A 25 -2.565 -3.577 -5.746 1.00 73.12 H new ATOM 0 HD2 PRO A 25 -4.007 -5.046 -3.520 1.00 44.30 H new ATOM 0 HD3 PRO A 25 -4.692 -4.137 -4.853 1.00 44.30 H new ATOM 386 N GLN A 26 -1.506 -8.614 -6.288 1.00 23.25 N ATOM 387 CA GLN A 26 -1.300 -10.068 -6.158 1.00 65.11 C ATOM 388 C GLN A 26 0.161 -10.365 -5.783 1.00 1.14 C ATOM 389 O GLN A 26 1.049 -10.165 -6.616 1.00 24.32 O ATOM 390 CB GLN A 26 -1.660 -10.793 -7.496 1.00 40.32 C ATOM 391 CG GLN A 26 -3.065 -10.493 -8.093 1.00 4.01 C ATOM 392 CD GLN A 26 -3.163 -9.132 -8.808 1.00 1.43 C ATOM 393 OE1 GLN A 26 -2.174 -8.621 -9.331 1.00 43.54 O ATOM 394 NE2 GLN A 26 -4.353 -8.552 -8.860 1.00 74.32 N ATOM 0 H GLN A 26 -1.129 -8.224 -7.152 1.00 23.25 H new ATOM 0 HA GLN A 26 -1.954 -10.439 -5.369 1.00 65.11 H new ATOM 0 HB2 GLN A 26 -0.909 -10.527 -8.240 1.00 40.32 H new ATOM 0 HB3 GLN A 26 -1.581 -11.868 -7.333 1.00 40.32 H new ATOM 0 HG2 GLN A 26 -3.325 -11.282 -8.798 1.00 4.01 H new ATOM 0 HG3 GLN A 26 -3.804 -10.525 -7.292 1.00 4.01 H new ATOM 0 HE21 GLN A 26 -5.157 -8.997 -8.418 1.00 74.32 H new ATOM 0 HE22 GLN A 26 -4.465 -7.660 -9.342 1.00 74.32 H new ATOM 403 N GLY A 27 0.402 -10.820 -4.541 1.00 31.41 N ATOM 404 CA GLY A 27 1.758 -11.167 -4.073 1.00 21.34 C ATOM 405 C GLY A 27 2.120 -10.430 -2.791 1.00 51.41 C ATOM 406 O GLY A 27 1.399 -9.515 -2.367 1.00 3.13 O ATOM 0 H GLY A 27 -0.326 -10.957 -3.840 1.00 31.41 H new ATOM 0 HA2 GLY A 27 1.820 -12.242 -3.904 1.00 21.34 H new ATOM 0 HA3 GLY A 27 2.484 -10.924 -4.849 1.00 21.34 H new ATOM 410 N ASP A 28 3.263 -10.819 -2.195 1.00 13.12 N ATOM 411 CA ASP A 28 3.720 -10.313 -0.883 1.00 41.31 C ATOM 412 C ASP A 28 4.128 -8.827 -0.945 1.00 24.25 C ATOM 413 O ASP A 28 3.747 -8.034 -0.073 1.00 13.01 O ATOM 414 CB ASP A 28 4.903 -11.185 -0.374 1.00 22.33 C ATOM 415 CG ASP A 28 5.485 -10.705 0.966 1.00 52.42 C ATOM 416 OD1 ASP A 28 6.468 -9.930 0.969 1.00 1.20 O ATOM 417 OD2 ASP A 28 4.949 -11.087 2.028 1.00 45.23 O1- ATOM 0 H ASP A 28 3.901 -11.497 -2.612 1.00 13.12 H new ATOM 0 HA ASP A 28 2.886 -10.384 -0.184 1.00 41.31 H new ATOM 0 HB2 ASP A 28 4.565 -12.215 -0.266 1.00 22.33 H new ATOM 0 HB3 ASP A 28 5.693 -11.186 -1.125 1.00 22.33 H new ATOM 422 N ILE A 29 4.913 -8.464 -1.974 1.00 45.12 N ATOM 423 CA ILE A 29 5.422 -7.087 -2.145 1.00 72.23 C ATOM 424 C ILE A 29 4.281 -6.148 -2.552 1.00 33.44 C ATOM 425 O ILE A 29 4.175 -5.031 -2.053 1.00 40.41 O ATOM 426 CB ILE A 29 6.579 -7.028 -3.210 1.00 73.14 C ATOM 427 CG1 ILE A 29 7.718 -8.013 -2.827 1.00 61.55 C ATOM 428 CG2 ILE A 29 7.142 -5.595 -3.372 1.00 44.52 C ATOM 429 CD1 ILE A 29 8.345 -7.771 -1.454 1.00 22.02 C ATOM 0 H ILE A 29 5.212 -9.108 -2.706 1.00 45.12 H new ATOM 0 HA ILE A 29 5.831 -6.761 -1.189 1.00 72.23 H new ATOM 0 HB ILE A 29 6.155 -7.326 -4.169 1.00 73.14 H new ATOM 0 HG12 ILE A 29 7.325 -9.029 -2.856 1.00 61.55 H new ATOM 0 HG13 ILE A 29 8.501 -7.952 -3.583 1.00 61.55 H new ATOM 0 HG21 ILE A 29 7.938 -5.599 -4.116 1.00 44.52 H new ATOM 0 HG22 ILE A 29 6.345 -4.926 -3.697 1.00 44.52 H new ATOM 0 HG23 ILE A 29 7.539 -5.250 -2.417 1.00 44.52 H new ATOM 0 HD11 ILE A 29 9.129 -8.507 -1.277 1.00 22.02 H new ATOM 0 HD12 ILE A 29 8.774 -6.769 -1.421 1.00 22.02 H new ATOM 0 HD13 ILE A 29 7.580 -7.863 -0.683 1.00 22.02 H new ATOM 441 N GLU A 30 3.405 -6.652 -3.422 1.00 34.21 N ATOM 442 CA GLU A 30 2.286 -5.892 -3.977 1.00 13.43 C ATOM 443 C GLU A 30 1.264 -5.549 -2.875 1.00 61.33 C ATOM 444 O GLU A 30 0.716 -4.446 -2.862 1.00 22.24 O ATOM 445 CB GLU A 30 1.617 -6.696 -5.128 1.00 74.55 C ATOM 446 CG GLU A 30 2.491 -6.928 -6.388 1.00 75.30 C ATOM 447 CD GLU A 30 3.754 -7.773 -6.130 1.00 21.25 C ATOM 448 OE1 GLU A 30 3.617 -8.914 -5.646 1.00 53.31 O ATOM 449 OE2 GLU A 30 4.877 -7.307 -6.403 1.00 11.23 O1- ATOM 0 H GLU A 30 3.454 -7.611 -3.765 1.00 34.21 H new ATOM 0 HA GLU A 30 2.663 -4.954 -4.385 1.00 13.43 H new ATOM 0 HB2 GLU A 30 1.312 -7.667 -4.737 1.00 74.55 H new ATOM 0 HB3 GLU A 30 0.709 -6.174 -5.430 1.00 74.55 H new ATOM 0 HG2 GLU A 30 1.887 -7.420 -7.151 1.00 75.30 H new ATOM 0 HG3 GLU A 30 2.790 -5.961 -6.793 1.00 75.30 H new ATOM 456 N LYS A 31 1.034 -6.496 -1.937 1.00 42.42 N ATOM 457 CA LYS A 31 0.089 -6.290 -0.815 1.00 20.43 C ATOM 458 C LYS A 31 0.691 -5.309 0.222 1.00 72.31 C ATOM 459 O LYS A 31 -0.044 -4.572 0.892 1.00 64.23 O ATOM 460 CB LYS A 31 -0.298 -7.652 -0.143 1.00 51.54 C ATOM 461 CG LYS A 31 0.678 -8.160 0.940 1.00 73.43 C ATOM 462 CD LYS A 31 0.363 -9.585 1.441 1.00 15.44 C ATOM 463 CE LYS A 31 1.110 -9.919 2.744 1.00 1.21 C ATOM 464 NZ LYS A 31 2.576 -9.664 2.660 1.00 24.03 N1+ ATOM 0 H LYS A 31 1.489 -7.409 -1.935 1.00 42.42 H new ATOM 0 HA LYS A 31 -0.825 -5.851 -1.214 1.00 20.43 H new ATOM 0 HB2 LYS A 31 -1.287 -7.549 0.304 1.00 51.54 H new ATOM 0 HB3 LYS A 31 -0.377 -8.411 -0.921 1.00 51.54 H new ATOM 0 HG2 LYS A 31 1.692 -8.141 0.540 1.00 73.43 H new ATOM 0 HG3 LYS A 31 0.656 -7.474 1.787 1.00 73.43 H new ATOM 0 HD2 LYS A 31 -0.710 -9.682 1.604 1.00 15.44 H new ATOM 0 HD3 LYS A 31 0.636 -10.308 0.672 1.00 15.44 H new ATOM 0 HE2 LYS A 31 0.691 -9.328 3.558 1.00 1.21 H new ATOM 0 HE3 LYS A 31 0.943 -10.967 2.993 1.00 1.21 H new ATOM 0 HZ1 LYS A 31 3.008 -9.810 3.595 1.00 24.03 H new ATOM 0 HZ2 LYS A 31 3.004 -10.319 1.975 1.00 24.03 H new ATOM 0 HZ3 LYS A 31 2.741 -8.685 2.352 1.00 24.03 H new ATOM 478 N GLN A 32 2.039 -5.307 0.325 1.00 51.34 N ATOM 479 CA GLN A 32 2.785 -4.436 1.251 1.00 62.33 C ATOM 480 C GLN A 32 2.661 -2.972 0.814 1.00 21.14 C ATOM 481 O GLN A 32 2.253 -2.102 1.597 1.00 14.51 O ATOM 482 CB GLN A 32 4.278 -4.859 1.296 1.00 61.30 C ATOM 483 CG GLN A 32 5.142 -4.050 2.279 1.00 31.30 C ATOM 484 CD GLN A 32 6.634 -4.385 2.194 1.00 61.40 C ATOM 485 OE1 GLN A 32 7.155 -4.711 1.125 1.00 73.41 O ATOM 486 NE2 GLN A 32 7.327 -4.346 3.318 1.00 35.14 N ATOM 0 H GLN A 32 2.639 -5.913 -0.235 1.00 51.34 H new ATOM 0 HA GLN A 32 2.362 -4.540 2.250 1.00 62.33 H new ATOM 0 HB2 GLN A 32 4.336 -5.914 1.565 1.00 61.30 H new ATOM 0 HB3 GLN A 32 4.700 -4.761 0.296 1.00 61.30 H new ATOM 0 HG2 GLN A 32 5.004 -2.987 2.083 1.00 31.30 H new ATOM 0 HG3 GLN A 32 4.793 -4.234 3.295 1.00 31.30 H new ATOM 0 HE21 GLN A 32 6.871 -4.073 4.189 1.00 35.14 H new ATOM 0 HE22 GLN A 32 8.318 -4.589 3.315 1.00 35.14 H new ATOM 495 N VAL A 33 3.005 -2.736 -0.462 1.00 55.22 N ATOM 496 CA VAL A 33 2.909 -1.422 -1.102 1.00 63.40 C ATOM 497 C VAL A 33 1.443 -0.933 -1.103 1.00 62.45 C ATOM 498 O VAL A 33 1.180 0.247 -0.875 1.00 21.44 O ATOM 499 CB VAL A 33 3.494 -1.482 -2.565 1.00 20.12 C ATOM 500 CG1 VAL A 33 3.386 -0.127 -3.297 1.00 14.22 C ATOM 501 CG2 VAL A 33 4.962 -1.976 -2.550 1.00 32.25 C ATOM 0 H VAL A 33 3.361 -3.463 -1.082 1.00 55.22 H new ATOM 0 HA VAL A 33 3.502 -0.706 -0.533 1.00 63.40 H new ATOM 0 HB VAL A 33 2.887 -2.197 -3.120 1.00 20.12 H new ATOM 0 HG11 VAL A 33 3.802 -0.221 -4.300 1.00 14.22 H new ATOM 0 HG12 VAL A 33 2.339 0.167 -3.365 1.00 14.22 H new ATOM 0 HG13 VAL A 33 3.941 0.631 -2.744 1.00 14.22 H new ATOM 0 HG21 VAL A 33 5.345 -2.010 -3.570 1.00 32.25 H new ATOM 0 HG22 VAL A 33 5.570 -1.293 -1.956 1.00 32.25 H new ATOM 0 HG23 VAL A 33 5.006 -2.974 -2.113 1.00 32.25 H new ATOM 511 N ALA A 34 0.496 -1.883 -1.294 1.00 42.41 N ATOM 512 CA ALA A 34 -0.954 -1.604 -1.239 1.00 41.32 C ATOM 513 C ALA A 34 -1.367 -1.031 0.115 1.00 23.24 C ATOM 514 O ALA A 34 -2.067 -0.019 0.175 1.00 71.30 O ATOM 515 CB ALA A 34 -1.762 -2.868 -1.542 1.00 32.45 C ATOM 0 H ALA A 34 0.718 -2.859 -1.490 1.00 42.41 H new ATOM 0 HA ALA A 34 -1.168 -0.855 -2.002 1.00 41.32 H new ATOM 0 HB1 ALA A 34 -2.827 -2.639 -1.496 1.00 32.45 H new ATOM 0 HB2 ALA A 34 -1.511 -3.230 -2.539 1.00 32.45 H new ATOM 0 HB3 ALA A 34 -1.524 -3.637 -0.807 1.00 32.45 H new ATOM 521 N ALA A 35 -0.897 -1.677 1.194 1.00 65.11 N ATOM 522 CA ALA A 35 -1.202 -1.262 2.569 1.00 53.42 C ATOM 523 C ALA A 35 -0.711 0.170 2.828 1.00 23.11 C ATOM 524 O ALA A 35 -1.448 0.993 3.371 1.00 22.43 O ATOM 525 CB ALA A 35 -0.585 -2.236 3.576 1.00 13.22 C ATOM 0 H ALA A 35 -0.296 -2.499 1.136 1.00 65.11 H new ATOM 0 HA ALA A 35 -2.284 -1.278 2.697 1.00 53.42 H new ATOM 0 HB1 ALA A 35 -0.822 -1.911 4.589 1.00 13.22 H new ATOM 0 HB2 ALA A 35 -0.990 -3.235 3.411 1.00 13.22 H new ATOM 0 HB3 ALA A 35 0.497 -2.257 3.446 1.00 13.22 H new ATOM 531 N LEU A 36 0.521 0.457 2.371 1.00 15.54 N ATOM 532 CA LEU A 36 1.172 1.765 2.560 1.00 31.03 C ATOM 533 C LEU A 36 0.403 2.889 1.832 1.00 71.02 C ATOM 534 O LEU A 36 0.179 3.952 2.402 1.00 43.20 O ATOM 535 CB LEU A 36 2.650 1.695 2.089 1.00 61.34 C ATOM 536 CG LEU A 36 3.557 0.680 2.862 1.00 63.04 C ATOM 537 CD1 LEU A 36 4.975 0.620 2.254 1.00 33.13 C ATOM 538 CD2 LEU A 36 3.604 1.003 4.378 1.00 1.31 C ATOM 0 H LEU A 36 1.094 -0.214 1.859 1.00 15.54 H new ATOM 0 HA LEU A 36 1.158 2.006 3.623 1.00 31.03 H new ATOM 0 HB2 LEU A 36 2.664 1.435 1.031 1.00 61.34 H new ATOM 0 HB3 LEU A 36 3.089 2.689 2.178 1.00 61.34 H new ATOM 0 HG LEU A 36 3.111 -0.308 2.753 1.00 63.04 H new ATOM 0 HD11 LEU A 36 5.581 -0.094 2.813 1.00 33.13 H new ATOM 0 HD12 LEU A 36 4.911 0.305 1.213 1.00 33.13 H new ATOM 0 HD13 LEU A 36 5.436 1.606 2.307 1.00 33.13 H new ATOM 0 HD21 LEU A 36 4.242 0.279 4.885 1.00 1.31 H new ATOM 0 HD22 LEU A 36 4.006 2.006 4.524 1.00 1.31 H new ATOM 0 HD23 LEU A 36 2.597 0.951 4.792 1.00 1.31 H new ATOM 550 N TRP A 37 -0.021 2.631 0.581 1.00 54.24 N ATOM 551 CA TRP A 37 -0.819 3.604 -0.211 1.00 63.41 C ATOM 552 C TRP A 37 -2.194 3.863 0.457 1.00 52.10 C ATOM 553 O TRP A 37 -2.657 4.998 0.504 1.00 22.01 O ATOM 554 CB TRP A 37 -1.042 3.106 -1.664 1.00 51.25 C ATOM 555 CG TRP A 37 0.162 3.091 -2.580 1.00 1.21 C ATOM 556 CD1 TRP A 37 1.473 2.953 -2.247 1.00 55.02 C ATOM 557 CD2 TRP A 37 0.128 3.177 -4.009 1.00 50.52 C ATOM 558 NE1 TRP A 37 2.253 2.965 -3.377 1.00 24.54 N ATOM 559 CE2 TRP A 37 1.452 3.099 -4.469 1.00 12.12 C ATOM 560 CE3 TRP A 37 -0.897 3.319 -4.943 1.00 72.34 C ATOM 561 CZ2 TRP A 37 1.780 3.145 -5.818 1.00 41.23 C ATOM 562 CZ3 TRP A 37 -0.572 3.372 -6.281 1.00 70.12 C ATOM 563 CH2 TRP A 37 0.758 3.285 -6.709 1.00 52.25 C ATOM 0 H TRP A 37 0.173 1.758 0.091 1.00 54.24 H new ATOM 0 HA TRP A 37 -0.251 4.534 -0.242 1.00 63.41 H new ATOM 0 HB2 TRP A 37 -1.444 2.094 -1.617 1.00 51.25 H new ATOM 0 HB3 TRP A 37 -1.808 3.732 -2.122 1.00 51.25 H new ATOM 0 HD1 TRP A 37 1.847 2.849 -1.239 1.00 55.02 H new ATOM 0 HE1 TRP A 37 3.270 2.886 -3.395 1.00 24.54 H new ATOM 0 HE3 TRP A 37 -1.927 3.386 -4.624 1.00 72.34 H new ATOM 0 HZ2 TRP A 37 2.806 3.073 -6.148 1.00 41.23 H new ATOM 0 HZ3 TRP A 37 -1.358 3.483 -7.013 1.00 70.12 H new ATOM 0 HH2 TRP A 37 0.979 3.330 -7.765 1.00 52.25 H new ATOM 574 N GLN A 38 -2.826 2.794 0.982 1.00 2.33 N ATOM 575 CA GLN A 38 -4.151 2.877 1.658 1.00 0.45 C ATOM 576 C GLN A 38 -4.094 3.729 2.946 1.00 42.50 C ATOM 577 O GLN A 38 -5.097 4.328 3.336 1.00 54.34 O ATOM 578 CB GLN A 38 -4.688 1.450 1.968 1.00 34.22 C ATOM 579 CG GLN A 38 -5.128 0.665 0.712 1.00 0.11 C ATOM 580 CD GLN A 38 -5.375 -0.833 0.939 1.00 4.21 C ATOM 581 OE1 GLN A 38 -5.764 -1.263 2.025 1.00 30.10 O ATOM 582 NE2 GLN A 38 -5.145 -1.641 -0.092 1.00 60.33 N ATOM 0 H GLN A 38 -2.441 1.850 0.953 1.00 2.33 H new ATOM 0 HA GLN A 38 -4.838 3.375 0.974 1.00 0.45 H new ATOM 0 HB2 GLN A 38 -3.913 0.885 2.486 1.00 34.22 H new ATOM 0 HB3 GLN A 38 -5.534 1.530 2.650 1.00 34.22 H new ATOM 0 HG2 GLN A 38 -6.042 1.114 0.323 1.00 0.11 H new ATOM 0 HG3 GLN A 38 -4.364 0.780 -0.057 1.00 0.11 H new ATOM 0 HE21 GLN A 38 -4.823 -1.256 -0.980 1.00 60.33 H new ATOM 0 HE22 GLN A 38 -5.291 -2.646 0.005 1.00 60.33 H new ATOM 591 N GLN A 39 -2.912 3.767 3.583 1.00 42.33 N ATOM 592 CA GLN A 39 -2.667 4.558 4.808 1.00 41.25 C ATOM 593 C GLN A 39 -2.343 6.021 4.454 1.00 20.24 C ATOM 594 O GLN A 39 -3.061 6.946 4.858 1.00 61.30 O ATOM 595 CB GLN A 39 -1.491 3.938 5.608 1.00 0.45 C ATOM 596 CG GLN A 39 -1.736 2.496 6.075 1.00 74.12 C ATOM 597 CD GLN A 39 -0.475 1.810 6.610 1.00 64.34 C ATOM 598 OE1 GLN A 39 0.404 2.453 7.187 1.00 21.00 O ATOM 599 NE2 GLN A 39 -0.359 0.512 6.387 1.00 41.43 N ATOM 0 H GLN A 39 -2.094 3.249 3.264 1.00 42.33 H new ATOM 0 HA GLN A 39 -3.570 4.540 5.418 1.00 41.25 H new ATOM 0 HB2 GLN A 39 -0.594 3.960 4.989 1.00 0.45 H new ATOM 0 HB3 GLN A 39 -1.291 4.561 6.480 1.00 0.45 H new ATOM 0 HG2 GLN A 39 -2.498 2.498 6.854 1.00 74.12 H new ATOM 0 HG3 GLN A 39 -2.132 1.914 5.243 1.00 74.12 H new ATOM 0 HE21 GLN A 39 -1.105 0.008 5.907 1.00 41.43 H new ATOM 0 HE22 GLN A 39 0.476 0.014 6.695 1.00 41.43 H new ATOM 608 N LEU A 40 -1.251 6.199 3.687 1.00 3.11 N ATOM 609 CA LEU A 40 -0.687 7.511 3.334 1.00 53.24 C ATOM 610 C LEU A 40 -1.687 8.369 2.518 1.00 52.00 C ATOM 611 O LEU A 40 -1.896 9.547 2.826 1.00 33.43 O ATOM 612 CB LEU A 40 0.656 7.311 2.563 1.00 74.24 C ATOM 613 CG LEU A 40 1.948 7.056 3.429 1.00 21.41 C ATOM 614 CD1 LEU A 40 2.307 8.285 4.310 1.00 42.35 C ATOM 615 CD2 LEU A 40 1.868 5.765 4.294 1.00 42.14 C ATOM 0 H LEU A 40 -0.728 5.419 3.289 1.00 3.11 H new ATOM 0 HA LEU A 40 -0.488 8.061 4.254 1.00 53.24 H new ATOM 0 HB2 LEU A 40 0.533 6.469 1.882 1.00 74.24 H new ATOM 0 HB3 LEU A 40 0.829 8.195 1.949 1.00 74.24 H new ATOM 0 HG LEU A 40 2.752 6.902 2.709 1.00 21.41 H new ATOM 0 HD11 LEU A 40 3.203 8.067 4.891 1.00 42.35 H new ATOM 0 HD12 LEU A 40 2.489 9.149 3.672 1.00 42.35 H new ATOM 0 HD13 LEU A 40 1.480 8.502 4.987 1.00 42.35 H new ATOM 0 HD21 LEU A 40 2.790 5.651 4.864 1.00 42.14 H new ATOM 0 HD22 LEU A 40 1.024 5.838 4.980 1.00 42.14 H new ATOM 0 HD23 LEU A 40 1.734 4.900 3.645 1.00 42.14 H new ATOM 627 N LEU A 41 -2.306 7.760 1.487 1.00 35.22 N ATOM 628 CA LEU A 41 -3.332 8.432 0.650 1.00 70.23 C ATOM 629 C LEU A 41 -4.705 8.430 1.356 1.00 33.32 C ATOM 630 O LEU A 41 -5.583 9.217 0.996 1.00 54.24 O ATOM 631 CB LEU A 41 -3.454 7.741 -0.738 1.00 41.42 C ATOM 632 CG LEU A 41 -2.170 7.694 -1.602 1.00 74.03 C ATOM 633 CD1 LEU A 41 -2.360 6.837 -2.876 1.00 24.14 C ATOM 634 CD2 LEU A 41 -1.688 9.119 -1.945 1.00 12.04 C ATOM 0 H LEU A 41 -2.115 6.797 1.209 1.00 35.22 H new ATOM 0 HA LEU A 41 -3.014 9.464 0.502 1.00 70.23 H new ATOM 0 HB2 LEU A 41 -3.797 6.718 -0.581 1.00 41.42 H new ATOM 0 HB3 LEU A 41 -4.230 8.253 -1.307 1.00 41.42 H new ATOM 0 HG LEU A 41 -1.394 7.209 -1.010 1.00 74.03 H new ATOM 0 HD11 LEU A 41 -1.435 6.832 -3.452 1.00 24.14 H new ATOM 0 HD12 LEU A 41 -2.617 5.816 -2.593 1.00 24.14 H new ATOM 0 HD13 LEU A 41 -3.162 7.258 -3.482 1.00 24.14 H new ATOM 0 HD21 LEU A 41 -0.785 9.061 -2.552 1.00 12.04 H new ATOM 0 HD22 LEU A 41 -2.466 9.642 -2.501 1.00 12.04 H new ATOM 0 HD23 LEU A 41 -1.472 9.661 -1.025 1.00 12.04 H new ATOM 646 N SER A 42 -4.869 7.514 2.339 1.00 20.12 N ATOM 647 CA SER A 42 -6.106 7.355 3.144 1.00 20.24 C ATOM 648 C SER A 42 -7.299 6.961 2.239 1.00 22.53 C ATOM 649 O SER A 42 -8.385 7.561 2.300 1.00 31.52 O ATOM 650 CB SER A 42 -6.395 8.636 3.977 1.00 50.24 C ATOM 651 OG SER A 42 -5.269 9.002 4.764 1.00 21.51 O ATOM 0 H SER A 42 -4.136 6.855 2.600 1.00 20.12 H new ATOM 0 HA SER A 42 -5.958 6.542 3.855 1.00 20.24 H new ATOM 0 HB2 SER A 42 -6.657 9.456 3.309 1.00 50.24 H new ATOM 0 HB3 SER A 42 -7.255 8.466 4.625 1.00 50.24 H new ATOM 0 HG SER A 42 -4.605 8.281 4.740 1.00 21.51 H new ATOM 657 N THR A 43 -7.075 5.922 1.414 1.00 74.42 N ATOM 658 CA THR A 43 -8.026 5.472 0.374 1.00 15.14 C ATOM 659 C THR A 43 -8.814 4.241 0.842 1.00 0.14 C ATOM 660 O THR A 43 -8.351 3.496 1.715 1.00 71.40 O ATOM 661 CB THR A 43 -7.256 5.110 -0.942 1.00 13.14 C ATOM 662 OG1 THR A 43 -6.343 4.026 -0.690 1.00 63.00 O ATOM 663 CG2 THR A 43 -6.461 6.301 -1.483 1.00 3.04 C ATOM 0 H THR A 43 -6.222 5.364 1.449 1.00 74.42 H new ATOM 0 HA THR A 43 -8.722 6.289 0.185 1.00 15.14 H new ATOM 0 HB THR A 43 -8.000 4.822 -1.685 1.00 13.14 H new ATOM 0 HG1 THR A 43 -6.753 3.181 -0.971 1.00 63.00 H new ATOM 0 HG21 THR A 43 -5.942 6.008 -2.396 1.00 3.04 H new ATOM 0 HG22 THR A 43 -7.142 7.124 -1.701 1.00 3.04 H new ATOM 0 HG23 THR A 43 -5.732 6.621 -0.738 1.00 3.04 H new ATOM 671 N GLY A 44 -9.996 4.031 0.224 1.00 53.13 N ATOM 672 CA GLY A 44 -10.807 2.837 0.472 1.00 64.52 C ATOM 673 C GLY A 44 -10.069 1.567 0.076 1.00 21.32 C ATOM 674 O GLY A 44 -10.035 0.597 0.833 1.00 0.01 O ATOM 0 H GLY A 44 -10.404 4.679 -0.450 1.00 53.13 H new ATOM 0 HA2 GLY A 44 -11.073 2.790 1.528 1.00 64.52 H new ATOM 0 HA3 GLY A 44 -11.739 2.907 -0.089 1.00 64.52 H new ATOM 678 N ASN A 45 -9.439 1.615 -1.109 1.00 43.32 N ATOM 679 CA ASN A 45 -8.572 0.542 -1.612 1.00 33.54 C ATOM 680 C ASN A 45 -7.734 1.067 -2.792 1.00 32.40 C ATOM 681 O ASN A 45 -8.186 1.921 -3.559 1.00 42.11 O ATOM 682 CB ASN A 45 -9.404 -0.700 -2.064 1.00 62.20 C ATOM 683 CG ASN A 45 -8.539 -1.920 -2.439 1.00 2.21 C ATOM 684 OD1 ASN A 45 -7.441 -2.109 -1.908 1.00 4.40 O ATOM 685 ND2 ASN A 45 -9.028 -2.756 -3.342 1.00 11.40 N ATOM 0 H ASN A 45 -9.519 2.406 -1.748 1.00 43.32 H new ATOM 0 HA ASN A 45 -7.914 0.228 -0.802 1.00 33.54 H new ATOM 0 HB2 ASN A 45 -10.086 -0.982 -1.261 1.00 62.20 H new ATOM 0 HB3 ASN A 45 -10.018 -0.423 -2.921 1.00 62.20 H new ATOM 0 HD21 ASN A 45 -8.494 -3.581 -3.615 1.00 11.40 H new ATOM 0 HD22 ASN A 45 -9.938 -2.575 -3.765 1.00 11.40 H new ATOM 692 N VAL A 46 -6.506 0.548 -2.904 1.00 23.21 N ATOM 693 CA VAL A 46 -5.629 0.745 -4.078 1.00 42.32 C ATOM 694 C VAL A 46 -5.272 -0.641 -4.644 1.00 61.44 C ATOM 695 O VAL A 46 -5.119 -1.616 -3.886 1.00 22.00 O ATOM 696 CB VAL A 46 -4.313 1.519 -3.716 1.00 5.41 C ATOM 697 CG1 VAL A 46 -4.590 3.004 -3.375 1.00 5.20 C ATOM 698 CG2 VAL A 46 -3.572 0.808 -2.565 1.00 21.14 C ATOM 0 H VAL A 46 -6.083 -0.028 -2.177 1.00 23.21 H new ATOM 0 HA VAL A 46 -6.163 1.349 -4.812 1.00 42.32 H new ATOM 0 HB VAL A 46 -3.670 1.513 -4.596 1.00 5.41 H new ATOM 0 HG11 VAL A 46 -3.652 3.502 -3.130 1.00 5.20 H new ATOM 0 HG12 VAL A 46 -5.049 3.495 -4.233 1.00 5.20 H new ATOM 0 HG13 VAL A 46 -5.265 3.061 -2.521 1.00 5.20 H new ATOM 0 HG21 VAL A 46 -2.661 1.356 -2.325 1.00 21.14 H new ATOM 0 HG22 VAL A 46 -4.216 0.771 -1.686 1.00 21.14 H new ATOM 0 HG23 VAL A 46 -3.315 -0.207 -2.870 1.00 21.14 H new ATOM 708 N THR A 47 -5.149 -0.734 -5.966 1.00 73.01 N ATOM 709 CA THR A 47 -4.981 -2.013 -6.665 1.00 43.44 C ATOM 710 C THR A 47 -3.726 -2.017 -7.551 1.00 65.32 C ATOM 711 O THR A 47 -3.034 -1.004 -7.641 1.00 75.51 O ATOM 712 CB THR A 47 -6.257 -2.323 -7.484 1.00 32.54 C ATOM 713 OG1 THR A 47 -6.565 -1.232 -8.371 1.00 12.41 O ATOM 714 CG2 THR A 47 -7.459 -2.613 -6.571 1.00 33.43 C ATOM 0 H THR A 47 -5.163 0.075 -6.587 1.00 73.01 H new ATOM 0 HA THR A 47 -4.837 -2.800 -5.924 1.00 43.44 H new ATOM 0 HB THR A 47 -6.058 -3.218 -8.074 1.00 32.54 H new ATOM 0 HG1 THR A 47 -6.081 -0.430 -8.083 1.00 12.41 H new ATOM 0 HG21 THR A 47 -8.336 -2.826 -7.181 1.00 33.43 H new ATOM 0 HG22 THR A 47 -7.238 -3.474 -5.941 1.00 33.43 H new ATOM 0 HG23 THR A 47 -7.657 -1.745 -5.943 1.00 33.43 H new ATOM 722 N ARG A 48 -3.455 -3.183 -8.195 1.00 44.13 N ATOM 723 CA ARG A 48 -2.201 -3.435 -8.957 1.00 34.10 C ATOM 724 C ARG A 48 -1.921 -2.346 -10.016 1.00 73.05 C ATOM 725 O ARG A 48 -0.760 -2.034 -10.301 1.00 4.03 O ATOM 726 CB ARG A 48 -2.232 -4.836 -9.639 1.00 62.33 C ATOM 727 CG ARG A 48 -3.362 -5.006 -10.675 1.00 43.32 C ATOM 728 CD ARG A 48 -3.307 -6.307 -11.497 1.00 52.31 C ATOM 729 NE ARG A 48 -4.489 -6.388 -12.369 1.00 60.02 N ATOM 730 CZ ARG A 48 -4.896 -7.447 -13.084 1.00 75.14 C ATOM 731 NH1 ARG A 48 -4.206 -8.589 -13.096 1.00 61.32 N1+ ATOM 732 NH2 ARG A 48 -6.044 -7.348 -13.749 1.00 4.42 N ATOM 0 H ARG A 48 -4.099 -3.974 -8.201 1.00 44.13 H new ATOM 0 HA ARG A 48 -1.390 -3.406 -8.229 1.00 34.10 H new ATOM 0 HB2 ARG A 48 -1.274 -5.011 -10.129 1.00 62.33 H new ATOM 0 HB3 ARG A 48 -2.341 -5.601 -8.870 1.00 62.33 H new ATOM 0 HG2 ARG A 48 -4.319 -4.964 -10.155 1.00 43.32 H new ATOM 0 HG3 ARG A 48 -3.334 -4.160 -11.361 1.00 43.32 H new ATOM 0 HD2 ARG A 48 -2.397 -6.332 -12.097 1.00 52.31 H new ATOM 0 HD3 ARG A 48 -3.274 -7.169 -10.831 1.00 52.31 H new ATOM 0 HE ARG A 48 -5.062 -5.547 -12.437 1.00 60.02 H new ATOM 0 HH11 ARG A 48 -3.347 -8.671 -12.553 1.00 61.32 H new ATOM 0 HH12 ARG A 48 -4.538 -9.380 -13.649 1.00 61.32 H new ATOM 0 HH21 ARG A 48 -6.586 -6.485 -13.705 1.00 4.42 H new ATOM 0 HH22 ARG A 48 -6.382 -8.135 -14.303 1.00 4.42 H new ATOM 746 N GLU A 49 -2.990 -1.772 -10.604 1.00 22.03 N ATOM 747 CA GLU A 49 -2.864 -0.757 -11.665 1.00 45.22 C ATOM 748 C GLU A 49 -3.468 0.596 -11.250 1.00 23.22 C ATOM 749 O GLU A 49 -3.843 1.398 -12.103 1.00 41.24 O ATOM 750 CB GLU A 49 -3.461 -1.292 -12.994 1.00 62.41 C ATOM 751 CG GLU A 49 -2.734 -2.540 -13.543 1.00 31.43 C ATOM 752 CD GLU A 49 -3.230 -2.968 -14.922 1.00 0.21 C ATOM 753 OE1 GLU A 49 -2.774 -2.380 -15.930 1.00 1.05 O ATOM 754 OE2 GLU A 49 -4.088 -3.878 -15.007 1.00 70.13 O1- ATOM 0 H GLU A 49 -3.954 -1.997 -10.359 1.00 22.03 H new ATOM 0 HA GLU A 49 -1.803 -0.567 -11.829 1.00 45.22 H new ATOM 0 HB2 GLU A 49 -4.512 -1.534 -12.838 1.00 62.41 H new ATOM 0 HB3 GLU A 49 -3.423 -0.501 -13.743 1.00 62.41 H new ATOM 0 HG2 GLU A 49 -1.665 -2.335 -13.596 1.00 31.43 H new ATOM 0 HG3 GLU A 49 -2.866 -3.366 -12.844 1.00 31.43 H new ATOM 761 N THR A 50 -3.517 0.854 -9.939 1.00 30.42 N ATOM 762 CA THR A 50 -3.749 2.204 -9.414 1.00 25.33 C ATOM 763 C THR A 50 -2.416 2.979 -9.452 1.00 63.25 C ATOM 764 O THR A 50 -1.363 2.416 -9.128 1.00 33.52 O ATOM 765 CB THR A 50 -4.298 2.155 -7.949 1.00 55.31 C ATOM 766 OG1 THR A 50 -5.554 1.451 -7.924 1.00 31.21 O ATOM 767 CG2 THR A 50 -4.491 3.558 -7.333 1.00 50.50 C ATOM 0 H THR A 50 -3.398 0.142 -9.219 1.00 30.42 H new ATOM 0 HA THR A 50 -4.497 2.704 -10.030 1.00 25.33 H new ATOM 0 HB THR A 50 -3.552 1.634 -7.349 1.00 55.31 H new ATOM 0 HG1 THR A 50 -6.111 1.801 -7.197 1.00 31.21 H new ATOM 0 HG21 THR A 50 -4.873 3.460 -6.317 1.00 50.50 H new ATOM 0 HG22 THR A 50 -3.535 4.081 -7.312 1.00 50.50 H new ATOM 0 HG23 THR A 50 -5.201 4.125 -7.935 1.00 50.50 H new ATOM 775 N ASP A 51 -2.472 4.243 -9.896 1.00 54.25 N ATOM 776 CA ASP A 51 -1.339 5.179 -9.839 1.00 54.15 C ATOM 777 C ASP A 51 -1.473 6.059 -8.596 1.00 2.24 C ATOM 778 O ASP A 51 -2.568 6.532 -8.270 1.00 73.44 O ATOM 779 CB ASP A 51 -1.272 6.054 -11.124 1.00 63.35 C ATOM 780 CG ASP A 51 -0.259 7.238 -11.070 1.00 21.41 C ATOM 781 OD1 ASP A 51 0.837 7.114 -10.474 1.00 73.24 O ATOM 782 OD2 ASP A 51 -0.558 8.301 -11.637 1.00 14.11 O1- ATOM 0 H ASP A 51 -3.312 4.648 -10.308 1.00 54.25 H new ATOM 0 HA ASP A 51 -0.412 4.609 -9.780 1.00 54.15 H new ATOM 0 HB2 ASP A 51 -1.013 5.414 -11.967 1.00 63.35 H new ATOM 0 HB3 ASP A 51 -2.266 6.456 -11.323 1.00 63.35 H new ATOM 787 N PHE A 52 -0.323 6.285 -7.947 1.00 15.33 N ATOM 788 CA PHE A 52 -0.187 7.105 -6.737 1.00 23.21 C ATOM 789 C PHE A 52 -0.597 8.562 -7.020 1.00 74.55 C ATOM 790 O PHE A 52 -1.364 9.168 -6.261 1.00 35.40 O ATOM 791 CB PHE A 52 1.296 7.032 -6.268 1.00 13.50 C ATOM 792 CG PHE A 52 1.586 7.743 -4.955 1.00 55.14 C ATOM 793 CD1 PHE A 52 1.362 7.100 -3.740 1.00 1.13 C ATOM 794 CD2 PHE A 52 2.076 9.052 -4.929 1.00 14.22 C ATOM 795 CE1 PHE A 52 1.618 7.736 -2.545 1.00 74.22 C ATOM 796 CE2 PHE A 52 2.330 9.684 -3.730 1.00 12.12 C ATOM 797 CZ PHE A 52 2.100 9.025 -2.541 1.00 55.42 C ATOM 0 H PHE A 52 0.564 5.890 -8.259 1.00 15.33 H new ATOM 0 HA PHE A 52 -0.845 6.727 -5.954 1.00 23.21 H new ATOM 0 HB2 PHE A 52 1.579 5.984 -6.168 1.00 13.50 H new ATOM 0 HB3 PHE A 52 1.929 7.461 -7.045 1.00 13.50 H new ATOM 0 HD1 PHE A 52 0.982 6.089 -3.735 1.00 1.13 H new ATOM 0 HD2 PHE A 52 2.257 9.573 -5.857 1.00 14.22 H new ATOM 0 HE1 PHE A 52 1.440 7.223 -1.611 1.00 74.22 H new ATOM 0 HE2 PHE A 52 2.709 10.695 -3.722 1.00 12.12 H new ATOM 0 HZ PHE A 52 2.299 9.522 -1.603 1.00 55.42 H new ATOM 807 N PHE A 53 -0.093 9.093 -8.144 1.00 45.50 N ATOM 808 CA PHE A 53 -0.263 10.506 -8.521 1.00 72.24 C ATOM 809 C PHE A 53 -1.669 10.779 -9.090 1.00 45.11 C ATOM 810 O PHE A 53 -2.224 11.866 -8.891 1.00 52.24 O ATOM 811 CB PHE A 53 0.844 10.926 -9.520 1.00 3.44 C ATOM 812 CG PHE A 53 2.265 10.830 -8.933 1.00 60.41 C ATOM 813 CD1 PHE A 53 2.830 11.904 -8.234 1.00 22.42 C ATOM 814 CD2 PHE A 53 3.034 9.672 -9.074 1.00 24.44 C ATOM 815 CE1 PHE A 53 4.108 11.821 -7.699 1.00 54.35 C ATOM 816 CE2 PHE A 53 4.312 9.594 -8.539 1.00 64.41 C ATOM 817 CZ PHE A 53 4.848 10.667 -7.856 1.00 3.13 C ATOM 0 H PHE A 53 0.446 8.553 -8.821 1.00 45.50 H new ATOM 0 HA PHE A 53 -0.165 11.113 -7.621 1.00 72.24 H new ATOM 0 HB2 PHE A 53 0.782 10.295 -10.407 1.00 3.44 H new ATOM 0 HB3 PHE A 53 0.661 11.950 -9.844 1.00 3.44 H new ATOM 0 HD1 PHE A 53 2.261 12.813 -8.109 1.00 22.42 H new ATOM 0 HD2 PHE A 53 2.628 8.825 -9.607 1.00 24.44 H new ATOM 0 HE1 PHE A 53 4.523 12.660 -7.160 1.00 54.35 H new ATOM 0 HE2 PHE A 53 4.890 8.689 -8.658 1.00 64.41 H new ATOM 0 HZ PHE A 53 5.845 10.603 -7.445 1.00 3.13 H new ATOM 827 N GLN A 54 -2.246 9.774 -9.765 1.00 1.01 N ATOM 828 CA GLN A 54 -3.617 9.856 -10.307 1.00 74.21 C ATOM 829 C GLN A 54 -4.640 9.801 -9.160 1.00 71.10 C ATOM 830 O GLN A 54 -5.697 10.440 -9.225 1.00 22.35 O ATOM 831 CB GLN A 54 -3.880 8.715 -11.327 1.00 70.42 C ATOM 832 CG GLN A 54 -5.249 8.771 -12.041 1.00 2.40 C ATOM 833 CD GLN A 54 -5.450 10.038 -12.877 1.00 13.42 C ATOM 834 OE1 GLN A 54 -5.103 10.079 -14.058 1.00 42.14 O ATOM 835 NE2 GLN A 54 -6.020 11.071 -12.275 1.00 41.44 N ATOM 0 H GLN A 54 -1.782 8.885 -9.952 1.00 1.01 H new ATOM 0 HA GLN A 54 -3.725 10.806 -10.831 1.00 74.21 H new ATOM 0 HB2 GLN A 54 -3.094 8.736 -12.082 1.00 70.42 H new ATOM 0 HB3 GLN A 54 -3.798 7.760 -10.808 1.00 70.42 H new ATOM 0 HG2 GLN A 54 -5.349 7.899 -12.687 1.00 2.40 H new ATOM 0 HG3 GLN A 54 -6.042 8.707 -11.295 1.00 2.40 H new ATOM 0 HE21 GLN A 54 -6.295 11.002 -11.295 1.00 41.44 H new ATOM 0 HE22 GLN A 54 -6.184 11.935 -12.791 1.00 41.44 H new ATOM 844 N GLN A 55 -4.293 9.046 -8.102 1.00 65.50 N ATOM 845 CA GLN A 55 -5.108 8.925 -6.877 1.00 4.31 C ATOM 846 C GLN A 55 -5.097 10.258 -6.083 1.00 22.01 C ATOM 847 O GLN A 55 -5.974 10.504 -5.250 1.00 34.43 O ATOM 848 CB GLN A 55 -4.575 7.748 -6.009 1.00 23.10 C ATOM 849 CG GLN A 55 -5.515 7.287 -4.873 1.00 62.41 C ATOM 850 CD GLN A 55 -6.819 6.637 -5.357 1.00 45.42 C ATOM 851 OE1 GLN A 55 -6.863 5.988 -6.401 1.00 53.43 O ATOM 852 NE2 GLN A 55 -7.893 6.817 -4.607 1.00 21.41 N ATOM 0 H GLN A 55 -3.433 8.498 -8.072 1.00 65.50 H new ATOM 0 HA GLN A 55 -6.141 8.713 -7.152 1.00 4.31 H new ATOM 0 HB2 GLN A 55 -4.377 6.898 -6.662 1.00 23.10 H new ATOM 0 HB3 GLN A 55 -3.621 8.044 -5.572 1.00 23.10 H new ATOM 0 HG2 GLN A 55 -4.981 6.577 -4.241 1.00 62.41 H new ATOM 0 HG3 GLN A 55 -5.761 8.146 -4.249 1.00 62.41 H new ATOM 0 HE21 GLN A 55 -7.828 7.360 -3.746 1.00 21.41 H new ATOM 0 HE22 GLN A 55 -8.786 6.413 -4.890 1.00 21.41 H new ATOM 861 N GLY A 56 -4.098 11.124 -6.372 1.00 32.24 N ATOM 862 CA GLY A 56 -4.025 12.473 -5.790 1.00 41.52 C ATOM 863 C GLY A 56 -2.740 12.742 -5.016 1.00 33.41 C ATOM 864 O GLY A 56 -2.522 13.871 -4.560 1.00 14.03 O ATOM 0 H GLY A 56 -3.331 10.906 -7.008 1.00 32.24 H new ATOM 0 HA2 GLY A 56 -4.117 13.208 -6.589 1.00 41.52 H new ATOM 0 HA3 GLY A 56 -4.876 12.618 -5.124 1.00 41.52 H new ATOM 868 N GLY A 57 -1.894 11.707 -4.850 1.00 3.33 N ATOM 869 CA GLY A 57 -0.620 11.833 -4.124 1.00 61.32 C ATOM 870 C GLY A 57 0.414 12.645 -4.893 1.00 54.21 C ATOM 871 O GLY A 57 0.567 12.453 -6.092 1.00 41.51 O ATOM 0 H GLY A 57 -2.074 10.770 -5.212 1.00 3.33 H new ATOM 0 HA2 GLY A 57 -0.802 12.304 -3.158 1.00 61.32 H new ATOM 0 HA3 GLY A 57 -0.220 10.839 -3.924 1.00 61.32 H new ATOM 875 N ASP A 58 1.131 13.546 -4.200 1.00 1.54 N ATOM 876 CA ASP A 58 2.130 14.448 -4.821 1.00 52.00 C ATOM 877 C ASP A 58 3.535 13.879 -4.593 1.00 42.45 C ATOM 878 O ASP A 58 3.683 12.812 -3.989 1.00 2.52 O ATOM 879 CB ASP A 58 1.998 15.883 -4.231 1.00 33.24 C ATOM 880 CG ASP A 58 0.701 16.594 -4.665 1.00 13.43 C ATOM 881 OD1 ASP A 58 -0.379 16.225 -4.169 1.00 33.43 O ATOM 882 OD2 ASP A 58 0.756 17.525 -5.505 1.00 24.25 O1- ATOM 0 H ASP A 58 1.038 13.674 -3.192 1.00 1.54 H new ATOM 0 HA ASP A 58 1.951 14.514 -5.894 1.00 52.00 H new ATOM 0 HB2 ASP A 58 2.029 15.827 -3.143 1.00 33.24 H new ATOM 0 HB3 ASP A 58 2.855 16.479 -4.544 1.00 33.24 H new ATOM 887 N SER A 59 4.551 14.615 -5.070 1.00 60.21 N ATOM 888 CA SER A 59 5.968 14.198 -5.027 1.00 54.11 C ATOM 889 C SER A 59 6.519 14.152 -3.588 1.00 51.42 C ATOM 890 O SER A 59 7.356 13.298 -3.270 1.00 32.40 O ATOM 891 CB SER A 59 6.813 15.143 -5.914 1.00 62.22 C ATOM 892 OG SER A 59 6.671 16.502 -5.518 1.00 1.02 O ATOM 0 H SER A 59 4.413 15.528 -5.503 1.00 60.21 H new ATOM 0 HA SER A 59 6.033 13.182 -5.417 1.00 54.11 H new ATOM 0 HB2 SER A 59 7.863 14.855 -5.856 1.00 62.22 H new ATOM 0 HB3 SER A 59 6.509 15.034 -6.955 1.00 62.22 H new ATOM 0 HG SER A 59 7.219 17.071 -6.098 1.00 1.02 H new ATOM 898 N LEU A 60 6.050 15.073 -2.728 1.00 4.34 N ATOM 899 CA LEU A 60 6.434 15.111 -1.298 1.00 53.11 C ATOM 900 C LEU A 60 5.890 13.864 -0.579 1.00 0.24 C ATOM 901 O LEU A 60 6.615 13.196 0.175 1.00 11.31 O ATOM 902 CB LEU A 60 5.925 16.442 -0.638 1.00 71.23 C ATOM 903 CG LEU A 60 6.452 16.793 0.813 1.00 73.24 C ATOM 904 CD1 LEU A 60 5.719 16.011 1.940 1.00 73.34 C ATOM 905 CD2 LEU A 60 7.992 16.602 0.907 1.00 2.34 C ATOM 0 H LEU A 60 5.398 15.809 -2.998 1.00 4.34 H new ATOM 0 HA LEU A 60 7.520 15.098 -1.208 1.00 53.11 H new ATOM 0 HB2 LEU A 60 6.190 17.267 -1.299 1.00 71.23 H new ATOM 0 HB3 LEU A 60 4.836 16.402 -0.599 1.00 71.23 H new ATOM 0 HG LEU A 60 6.220 17.846 0.976 1.00 73.24 H new ATOM 0 HD11 LEU A 60 6.129 16.299 2.908 1.00 73.34 H new ATOM 0 HD12 LEU A 60 4.655 16.245 1.912 1.00 73.34 H new ATOM 0 HD13 LEU A 60 5.859 14.940 1.790 1.00 73.34 H new ATOM 0 HD21 LEU A 60 8.329 16.850 1.914 1.00 2.34 H new ATOM 0 HD22 LEU A 60 8.244 15.565 0.685 1.00 2.34 H new ATOM 0 HD23 LEU A 60 8.484 17.257 0.188 1.00 2.34 H new ATOM 917 N LEU A 61 4.607 13.554 -0.849 1.00 23.13 N ATOM 918 CA LEU A 61 3.932 12.367 -0.293 1.00 75.35 C ATOM 919 C LEU A 61 4.605 11.091 -0.857 1.00 3.34 C ATOM 920 O LEU A 61 4.733 10.088 -0.157 1.00 4.34 O ATOM 921 CB LEU A 61 2.386 12.406 -0.607 1.00 22.23 C ATOM 922 CG LEU A 61 1.423 11.856 0.513 1.00 3.41 C ATOM 923 CD1 LEU A 61 -0.051 11.904 0.064 1.00 30.44 C ATOM 924 CD2 LEU A 61 1.802 10.432 0.975 1.00 32.52 C ATOM 0 H LEU A 61 4.012 14.118 -1.456 1.00 23.13 H new ATOM 0 HA LEU A 61 4.033 12.360 0.792 1.00 75.35 H new ATOM 0 HB2 LEU A 61 2.108 13.438 -0.819 1.00 22.23 H new ATOM 0 HB3 LEU A 61 2.209 11.835 -1.518 1.00 22.23 H new ATOM 0 HG LEU A 61 1.545 12.518 1.371 1.00 3.41 H new ATOM 0 HD11 LEU A 61 -0.687 11.517 0.861 1.00 30.44 H new ATOM 0 HD12 LEU A 61 -0.331 12.934 -0.156 1.00 30.44 H new ATOM 0 HD13 LEU A 61 -0.179 11.294 -0.830 1.00 30.44 H new ATOM 0 HD21 LEU A 61 1.106 10.103 1.747 1.00 32.52 H new ATOM 0 HD22 LEU A 61 1.753 9.749 0.127 1.00 32.52 H new ATOM 0 HD23 LEU A 61 2.815 10.438 1.378 1.00 32.52 H new ATOM 936 N ALA A 62 5.068 11.174 -2.117 1.00 33.11 N ATOM 937 CA ALA A 62 5.794 10.087 -2.796 1.00 42.11 C ATOM 938 C ALA A 62 7.124 9.772 -2.092 1.00 72.13 C ATOM 939 O ALA A 62 7.512 8.621 -2.009 1.00 22.43 O ATOM 940 CB ALA A 62 6.036 10.451 -4.268 1.00 71.54 C ATOM 0 H ALA A 62 4.948 12.004 -2.697 1.00 33.11 H new ATOM 0 HA ALA A 62 5.177 9.190 -2.750 1.00 42.11 H new ATOM 0 HB1 ALA A 62 6.573 9.640 -4.760 1.00 71.54 H new ATOM 0 HB2 ALA A 62 5.079 10.607 -4.766 1.00 71.54 H new ATOM 0 HB3 ALA A 62 6.627 11.365 -4.324 1.00 71.54 H new ATOM 946 N THR A 63 7.795 10.823 -1.579 1.00 51.40 N ATOM 947 CA THR A 63 9.071 10.699 -0.844 1.00 42.43 C ATOM 948 C THR A 63 8.854 10.011 0.530 1.00 34.11 C ATOM 949 O THR A 63 9.684 9.212 0.981 1.00 41.22 O ATOM 950 CB THR A 63 9.725 12.115 -0.669 1.00 51.23 C ATOM 951 OG1 THR A 63 9.852 12.744 -1.955 1.00 2.45 O ATOM 952 CG2 THR A 63 11.118 12.052 -0.016 1.00 61.44 C ATOM 0 H THR A 63 7.466 11.785 -1.663 1.00 51.40 H new ATOM 0 HA THR A 63 9.749 10.071 -1.422 1.00 42.43 H new ATOM 0 HB THR A 63 9.072 12.687 -0.010 1.00 51.23 H new ATOM 0 HG1 THR A 63 8.961 12.939 -2.313 1.00 2.45 H new ATOM 0 HG21 THR A 63 11.521 13.060 0.079 1.00 61.44 H new ATOM 0 HG22 THR A 63 11.037 11.599 0.972 1.00 61.44 H new ATOM 0 HG23 THR A 63 11.784 11.452 -0.637 1.00 61.44 H new ATOM 960 N ARG A 64 7.705 10.316 1.171 1.00 32.53 N ATOM 961 CA ARG A 64 7.300 9.683 2.448 1.00 54.11 C ATOM 962 C ARG A 64 6.878 8.213 2.233 1.00 75.34 C ATOM 963 O ARG A 64 7.147 7.356 3.078 1.00 4.55 O ATOM 964 CB ARG A 64 6.142 10.478 3.121 1.00 3.03 C ATOM 965 CG ARG A 64 6.526 11.887 3.645 1.00 44.35 C ATOM 966 CD ARG A 64 5.385 12.554 4.446 1.00 12.02 C ATOM 967 NE ARG A 64 5.810 13.832 5.066 1.00 13.42 N ATOM 968 CZ ARG A 64 5.313 14.355 6.215 1.00 34.45 C ATOM 969 NH1 ARG A 64 4.362 13.720 6.901 1.00 52.03 N1+ ATOM 970 NH2 ARG A 64 5.788 15.512 6.673 1.00 4.03 N ATOM 0 H ARG A 64 7.036 11.002 0.822 1.00 32.53 H new ATOM 0 HA ARG A 64 8.165 9.700 3.110 1.00 54.11 H new ATOM 0 HB2 ARG A 64 5.330 10.584 2.402 1.00 3.03 H new ATOM 0 HB3 ARG A 64 5.756 9.891 3.954 1.00 3.03 H new ATOM 0 HG2 ARG A 64 7.410 11.807 4.277 1.00 44.35 H new ATOM 0 HG3 ARG A 64 6.794 12.524 2.802 1.00 44.35 H new ATOM 0 HD2 ARG A 64 4.538 12.737 3.785 1.00 12.02 H new ATOM 0 HD3 ARG A 64 5.042 11.871 5.223 1.00 12.02 H new ATOM 0 HE ARG A 64 6.538 14.363 4.588 1.00 13.42 H new ATOM 0 HH11 ARG A 64 3.999 12.829 6.563 1.00 52.03 H new ATOM 0 HH12 ARG A 64 3.998 14.126 7.763 1.00 52.03 H new ATOM 0 HH21 ARG A 64 6.522 16.001 6.160 1.00 4.03 H new ATOM 0 HH22 ARG A 64 5.418 15.909 7.536 1.00 4.03 H new ATOM 984 N LEU A 65 6.225 7.951 1.086 1.00 23.21 N ATOM 985 CA LEU A 65 5.713 6.616 0.710 1.00 72.34 C ATOM 986 C LEU A 65 6.887 5.663 0.447 1.00 54.43 C ATOM 987 O LEU A 65 6.921 4.533 0.946 1.00 25.32 O ATOM 988 CB LEU A 65 4.795 6.752 -0.550 1.00 22.14 C ATOM 989 CG LEU A 65 3.933 5.501 -0.970 1.00 24.14 C ATOM 990 CD1 LEU A 65 4.759 4.381 -1.668 1.00 70.21 C ATOM 991 CD2 LEU A 65 3.134 4.948 0.241 1.00 24.43 C ATOM 0 H LEU A 65 6.035 8.667 0.385 1.00 23.21 H new ATOM 0 HA LEU A 65 5.121 6.200 1.525 1.00 72.34 H new ATOM 0 HB2 LEU A 65 4.114 7.586 -0.380 1.00 22.14 H new ATOM 0 HB3 LEU A 65 5.426 7.023 -1.396 1.00 22.14 H new ATOM 0 HG LEU A 65 3.226 5.855 -1.721 1.00 24.14 H new ATOM 0 HD11 LEU A 65 4.101 3.552 -1.929 1.00 70.21 H new ATOM 0 HD12 LEU A 65 5.218 4.778 -2.573 1.00 70.21 H new ATOM 0 HD13 LEU A 65 5.537 4.027 -0.991 1.00 70.21 H new ATOM 0 HD21 LEU A 65 2.547 4.085 -0.074 1.00 24.43 H new ATOM 0 HD22 LEU A 65 3.827 4.648 1.028 1.00 24.43 H new ATOM 0 HD23 LEU A 65 2.467 5.722 0.621 1.00 24.43 H new ATOM 1003 N THR A 66 7.831 6.138 -0.367 1.00 13.30 N ATOM 1004 CA THR A 66 9.042 5.394 -0.719 1.00 12.21 C ATOM 1005 C THR A 66 9.965 5.242 0.512 1.00 63.33 C ATOM 1006 O THR A 66 10.705 4.255 0.639 1.00 13.30 O ATOM 1007 CB THR A 66 9.777 6.103 -1.891 1.00 64.34 C ATOM 1008 OG1 THR A 66 10.082 7.467 -1.551 1.00 64.20 O ATOM 1009 CG2 THR A 66 8.941 6.061 -3.185 1.00 73.01 C ATOM 0 H THR A 66 7.776 7.058 -0.804 1.00 13.30 H new ATOM 0 HA THR A 66 8.761 4.393 -1.046 1.00 12.21 H new ATOM 0 HB THR A 66 10.708 5.564 -2.066 1.00 64.34 H new ATOM 0 HG1 THR A 66 9.283 8.021 -1.674 1.00 64.20 H new ATOM 0 HG21 THR A 66 9.483 6.565 -3.985 1.00 73.01 H new ATOM 0 HG22 THR A 66 8.759 5.024 -3.467 1.00 73.01 H new ATOM 0 HG23 THR A 66 7.988 6.564 -3.019 1.00 73.01 H new ATOM 1017 N GLY A 67 9.871 6.233 1.421 1.00 33.30 N ATOM 1018 CA GLY A 67 10.533 6.191 2.724 1.00 10.21 C ATOM 1019 C GLY A 67 9.971 5.118 3.653 1.00 3.13 C ATOM 1020 O GLY A 67 10.714 4.562 4.458 1.00 60.41 O ATOM 0 H GLY A 67 9.331 7.084 1.264 1.00 33.30 H new ATOM 0 HA2 GLY A 67 11.598 6.013 2.577 1.00 10.21 H new ATOM 0 HA3 GLY A 67 10.436 7.165 3.204 1.00 10.21 H new ATOM 1024 N GLN A 68 8.658 4.818 3.530 1.00 64.34 N ATOM 1025 CA GLN A 68 8.013 3.697 4.259 1.00 53.45 C ATOM 1026 C GLN A 68 8.677 2.366 3.880 1.00 62.14 C ATOM 1027 O GLN A 68 9.006 1.546 4.745 1.00 45.22 O ATOM 1028 CB GLN A 68 6.491 3.626 3.961 1.00 60.11 C ATOM 1029 CG GLN A 68 5.676 4.841 4.442 1.00 51.01 C ATOM 1030 CD GLN A 68 5.689 5.030 5.964 1.00 4.24 C ATOM 1031 OE1 GLN A 68 5.768 4.067 6.727 1.00 22.22 O ATOM 1032 NE2 GLN A 68 5.602 6.266 6.419 1.00 65.31 N ATOM 0 H GLN A 68 8.019 5.339 2.929 1.00 64.34 H new ATOM 0 HA GLN A 68 8.143 3.878 5.326 1.00 53.45 H new ATOM 0 HB2 GLN A 68 6.351 3.517 2.886 1.00 60.11 H new ATOM 0 HB3 GLN A 68 6.086 2.728 4.428 1.00 60.11 H new ATOM 0 HG2 GLN A 68 6.070 5.741 3.970 1.00 51.01 H new ATOM 0 HG3 GLN A 68 4.644 4.731 4.107 1.00 51.01 H new ATOM 0 HE21 GLN A 68 5.538 7.047 5.766 1.00 65.31 H new ATOM 0 HE22 GLN A 68 5.599 6.440 7.424 1.00 65.31 H new ATOM 1041 N LEU A 69 8.903 2.194 2.569 1.00 1.33 N ATOM 1042 CA LEU A 69 9.580 1.013 2.014 1.00 1.03 C ATOM 1043 C LEU A 69 11.039 0.933 2.486 1.00 4.23 C ATOM 1044 O LEU A 69 11.536 -0.162 2.721 1.00 74.44 O ATOM 1045 CB LEU A 69 9.467 1.014 0.468 1.00 24.03 C ATOM 1046 CG LEU A 69 8.036 0.696 -0.071 1.00 51.33 C ATOM 1047 CD1 LEU A 69 7.891 1.064 -1.551 1.00 34.13 C ATOM 1048 CD2 LEU A 69 7.677 -0.793 0.174 1.00 45.31 C ATOM 0 H LEU A 69 8.620 2.873 1.862 1.00 1.33 H new ATOM 0 HA LEU A 69 9.083 0.117 2.386 1.00 1.03 H new ATOM 0 HB2 LEU A 69 9.775 1.990 0.093 1.00 24.03 H new ATOM 0 HB3 LEU A 69 10.166 0.282 0.064 1.00 24.03 H new ATOM 0 HG LEU A 69 7.330 1.314 0.483 1.00 51.33 H new ATOM 0 HD11 LEU A 69 6.882 0.827 -1.888 1.00 34.13 H new ATOM 0 HD12 LEU A 69 8.076 2.130 -1.681 1.00 34.13 H new ATOM 0 HD13 LEU A 69 8.612 0.496 -2.139 1.00 34.13 H new ATOM 0 HD21 LEU A 69 6.676 -0.994 -0.209 1.00 45.31 H new ATOM 0 HD22 LEU A 69 8.397 -1.430 -0.340 1.00 45.31 H new ATOM 0 HD23 LEU A 69 7.705 -1.003 1.243 1.00 45.31 H new ATOM 1060 N HIS A 70 11.704 2.097 2.657 1.00 74.05 N ATOM 1061 CA HIS A 70 13.085 2.163 3.220 1.00 35.14 C ATOM 1062 C HIS A 70 13.137 1.580 4.646 1.00 54.13 C ATOM 1063 O HIS A 70 14.084 0.872 5.008 1.00 71.21 O ATOM 1064 CB HIS A 70 13.628 3.620 3.235 1.00 55.13 C ATOM 1065 CG HIS A 70 13.914 4.199 1.881 1.00 1.41 C ATOM 1066 ND1 HIS A 70 14.165 5.536 1.688 1.00 15.33 N ATOM 1067 CD2 HIS A 70 14.046 3.618 0.670 1.00 4.13 C ATOM 1068 CE1 HIS A 70 14.429 5.757 0.421 1.00 34.32 C ATOM 1069 NE2 HIS A 70 14.367 4.611 -0.221 1.00 61.42 N ATOM 0 H HIS A 70 11.313 3.007 2.415 1.00 74.05 H new ATOM 0 HA HIS A 70 13.719 1.562 2.568 1.00 35.14 H new ATOM 0 HB2 HIS A 70 12.903 4.258 3.742 1.00 55.13 H new ATOM 0 HB3 HIS A 70 14.543 3.646 3.826 1.00 55.13 H new ATOM 0 HD2 HIS A 70 13.922 2.569 0.445 1.00 4.13 H new ATOM 0 HE1 HIS A 70 14.658 6.716 -0.019 1.00 34.32 H new ATOM 0 HE2 HIS A 70 14.531 4.481 -1.219 1.00 61.42 H new ATOM 1078 N GLN A 71 12.085 1.870 5.425 1.00 51.42 N ATOM 1079 CA GLN A 71 11.922 1.350 6.794 1.00 45.22 C ATOM 1080 C GLN A 71 11.612 -0.162 6.770 1.00 10.23 C ATOM 1081 O GLN A 71 11.943 -0.880 7.708 1.00 1.43 O ATOM 1082 CB GLN A 71 10.800 2.135 7.519 1.00 34.14 C ATOM 1083 CG GLN A 71 11.021 3.661 7.536 1.00 42.30 C ATOM 1084 CD GLN A 71 9.929 4.419 8.298 1.00 63.32 C ATOM 1085 OE1 GLN A 71 8.890 4.843 7.592 1.00 55.01 O flip ATOM 1086 NE2 GLN A 71 10.017 4.620 9.511 1.00 73.24 N flip ATOM 0 H GLN A 71 11.320 2.474 5.124 1.00 51.42 H new ATOM 0 HA GLN A 71 12.855 1.487 7.340 1.00 45.22 H new ATOM 0 HB2 GLN A 71 9.847 1.920 7.034 1.00 34.14 H new ATOM 0 HB3 GLN A 71 10.723 1.777 8.546 1.00 34.14 H new ATOM 0 HG2 GLN A 71 11.988 3.877 7.990 1.00 42.30 H new ATOM 0 HG3 GLN A 71 11.061 4.028 6.510 1.00 42.30 H new ATOM 0 HE21 GLN A 71 10.829 4.281 10.027 1.00 73.24 H new ATOM 0 HE22 GLN A 71 9.278 5.125 9.999 1.00 73.24 H new ATOM 1095 N ALA A 72 10.977 -0.618 5.673 1.00 23.20 N ATOM 1096 CA ALA A 72 10.665 -2.045 5.436 1.00 10.14 C ATOM 1097 C ALA A 72 11.909 -2.837 4.961 1.00 11.15 C ATOM 1098 O ALA A 72 11.936 -4.072 5.045 1.00 32.53 O ATOM 1099 CB ALA A 72 9.540 -2.165 4.396 1.00 20.04 C ATOM 0 H ALA A 72 10.663 -0.005 4.921 1.00 23.20 H new ATOM 0 HA ALA A 72 10.341 -2.476 6.383 1.00 10.14 H new ATOM 0 HB1 ALA A 72 9.314 -3.217 4.225 1.00 20.04 H new ATOM 0 HB2 ALA A 72 8.648 -1.657 4.764 1.00 20.04 H new ATOM 0 HB3 ALA A 72 9.859 -1.705 3.460 1.00 20.04 H new ATOM 1105 N GLY A 73 12.920 -2.112 4.443 1.00 2.24 N ATOM 1106 CA GLY A 73 14.160 -2.728 3.939 1.00 61.24 C ATOM 1107 C GLY A 73 14.124 -2.976 2.432 1.00 11.31 C ATOM 1108 O GLY A 73 14.760 -3.905 1.936 1.00 43.42 O ATOM 0 H GLY A 73 12.900 -1.095 4.363 1.00 2.24 H new ATOM 0 HA2 GLY A 73 15.005 -2.082 4.177 1.00 61.24 H new ATOM 0 HA3 GLY A 73 14.327 -3.674 4.455 1.00 61.24 H new ATOM 1112 N TYR A 74 13.316 -2.180 1.719 1.00 21.33 N ATOM 1113 CA TYR A 74 13.245 -2.158 0.245 1.00 62.10 C ATOM 1114 C TYR A 74 13.572 -0.738 -0.237 1.00 51.04 C ATOM 1115 O TYR A 74 12.966 0.232 0.237 1.00 43.51 O ATOM 1116 CB TYR A 74 11.823 -2.580 -0.225 1.00 12.33 C ATOM 1117 CG TYR A 74 11.444 -4.010 0.193 1.00 53.31 C ATOM 1118 CD1 TYR A 74 10.849 -4.273 1.435 1.00 12.54 C ATOM 1119 CD2 TYR A 74 11.721 -5.100 -0.634 1.00 53.10 C ATOM 1120 CE1 TYR A 74 10.545 -5.567 1.826 1.00 52.55 C ATOM 1121 CE2 TYR A 74 11.408 -6.390 -0.246 1.00 32.41 C ATOM 1122 CZ TYR A 74 10.830 -6.620 0.981 1.00 71.23 C ATOM 1123 OH TYR A 74 10.550 -7.917 1.376 1.00 34.40 O ATOM 0 H TYR A 74 12.677 -1.517 2.158 1.00 21.33 H new ATOM 0 HA TYR A 74 13.963 -2.861 -0.176 1.00 62.10 H new ATOM 0 HB2 TYR A 74 11.091 -1.883 0.184 1.00 12.33 H new ATOM 0 HB3 TYR A 74 11.768 -2.500 -1.311 1.00 12.33 H new ATOM 0 HD1 TYR A 74 10.623 -3.452 2.099 1.00 12.54 H new ATOM 0 HD2 TYR A 74 12.188 -4.933 -1.593 1.00 53.10 H new ATOM 0 HE1 TYR A 74 10.087 -5.750 2.787 1.00 52.55 H new ATOM 0 HE2 TYR A 74 11.618 -7.218 -0.907 1.00 32.41 H new ATOM 0 HH TYR A 74 10.810 -8.539 0.665 1.00 34.40 H new ATOM 1133 N GLU A 75 14.533 -0.601 -1.164 1.00 30.25 N ATOM 1134 CA GLU A 75 14.884 0.706 -1.728 1.00 41.40 C ATOM 1135 C GLU A 75 13.826 1.139 -2.763 1.00 12.03 C ATOM 1136 O GLU A 75 13.396 0.345 -3.622 1.00 11.22 O ATOM 1137 CB GLU A 75 16.308 0.707 -2.342 1.00 4.53 C ATOM 1138 CG GLU A 75 16.539 -0.306 -3.479 1.00 64.50 C ATOM 1139 CD GLU A 75 17.943 -0.227 -4.091 1.00 52.24 C ATOM 1140 OE1 GLU A 75 18.879 -0.850 -3.549 1.00 24.20 O ATOM 1141 OE2 GLU A 75 18.115 0.467 -5.119 1.00 40.51 O1- ATOM 0 H GLU A 75 15.078 -1.379 -1.536 1.00 30.25 H new ATOM 0 HA GLU A 75 14.893 1.432 -0.915 1.00 41.40 H new ATOM 0 HB2 GLU A 75 16.521 1.707 -2.720 1.00 4.53 H new ATOM 0 HB3 GLU A 75 17.028 0.506 -1.548 1.00 4.53 H new ATOM 0 HG2 GLU A 75 16.374 -1.313 -3.097 1.00 64.50 H new ATOM 0 HG3 GLU A 75 15.800 -0.137 -4.262 1.00 64.50 H new ATOM 1148 N ALA A 76 13.410 2.397 -2.632 1.00 70.33 N ATOM 1149 CA ALA A 76 12.377 3.016 -3.457 1.00 75.30 C ATOM 1150 C ALA A 76 12.608 4.525 -3.445 1.00 43.33 C ATOM 1151 O ALA A 76 12.717 5.120 -2.375 1.00 71.03 O ATOM 1152 CB ALA A 76 10.984 2.671 -2.905 1.00 20.55 C ATOM 0 H ALA A 76 13.793 3.030 -1.930 1.00 70.33 H new ATOM 0 HA ALA A 76 12.429 2.643 -4.480 1.00 75.30 H new ATOM 0 HB1 ALA A 76 10.220 3.137 -3.527 1.00 20.55 H new ATOM 0 HB2 ALA A 76 10.847 1.590 -2.912 1.00 20.55 H new ATOM 0 HB3 ALA A 76 10.896 3.041 -1.884 1.00 20.55 H new ATOM 1158 N GLN A 77 12.716 5.122 -4.625 1.00 34.23 N ATOM 1159 CA GLN A 77 12.898 6.577 -4.796 1.00 51.31 C ATOM 1160 C GLN A 77 11.660 7.168 -5.480 1.00 12.24 C ATOM 1161 O GLN A 77 10.827 6.435 -6.027 1.00 53.11 O ATOM 1162 CB GLN A 77 14.182 6.888 -5.628 1.00 13.23 C ATOM 1163 CG GLN A 77 15.493 6.306 -5.060 1.00 44.22 C ATOM 1164 CD GLN A 77 15.747 6.649 -3.583 1.00 14.22 C ATOM 1165 OE1 GLN A 77 15.392 5.892 -2.680 1.00 54.35 O ATOM 1166 NE2 GLN A 77 16.353 7.794 -3.320 1.00 65.53 N ATOM 0 H GLN A 77 12.681 4.612 -5.508 1.00 34.23 H new ATOM 0 HA GLN A 77 13.021 7.033 -3.814 1.00 51.31 H new ATOM 0 HB2 GLN A 77 14.042 6.505 -6.639 1.00 13.23 H new ATOM 0 HB3 GLN A 77 14.289 7.970 -5.709 1.00 13.23 H new ATOM 0 HG2 GLN A 77 15.474 5.222 -5.172 1.00 44.22 H new ATOM 0 HG3 GLN A 77 16.329 6.674 -5.656 1.00 44.22 H new ATOM 0 HE21 GLN A 77 16.639 8.407 -4.084 1.00 65.53 H new ATOM 0 HE22 GLN A 77 16.535 8.065 -2.353 1.00 65.53 H new ATOM 1175 N LEU A 78 11.542 8.502 -5.393 1.00 44.24 N ATOM 1176 CA LEU A 78 10.485 9.288 -6.069 1.00 21.22 C ATOM 1177 C LEU A 78 10.454 8.956 -7.583 1.00 43.43 C ATOM 1178 O LEU A 78 9.375 8.826 -8.179 1.00 41.43 O ATOM 1179 CB LEU A 78 10.755 10.807 -5.808 1.00 14.23 C ATOM 1180 CG LEU A 78 9.553 11.815 -5.931 1.00 15.05 C ATOM 1181 CD1 LEU A 78 9.973 13.188 -5.362 1.00 34.43 C ATOM 1182 CD2 LEU A 78 9.027 11.980 -7.380 1.00 45.24 C ATOM 0 H LEU A 78 12.183 9.077 -4.846 1.00 44.24 H new ATOM 0 HA LEU A 78 9.504 9.032 -5.669 1.00 21.22 H new ATOM 0 HB2 LEU A 78 11.166 10.903 -4.803 1.00 14.23 H new ATOM 0 HB3 LEU A 78 11.531 11.130 -6.502 1.00 14.23 H new ATOM 0 HG LEU A 78 8.729 11.395 -5.354 1.00 15.05 H new ATOM 0 HD11 LEU A 78 9.141 13.887 -5.447 1.00 34.43 H new ATOM 0 HD12 LEU A 78 10.249 13.078 -4.313 1.00 34.43 H new ATOM 0 HD13 LEU A 78 10.826 13.569 -5.924 1.00 34.43 H new ATOM 0 HD21 LEU A 78 8.199 12.689 -7.388 1.00 45.24 H new ATOM 0 HD22 LEU A 78 9.829 12.351 -8.018 1.00 45.24 H new ATOM 0 HD23 LEU A 78 8.682 11.016 -7.754 1.00 45.24 H new ATOM 1194 N SER A 79 11.660 8.784 -8.165 1.00 25.13 N ATOM 1195 CA SER A 79 11.838 8.414 -9.581 1.00 0.45 C ATOM 1196 C SER A 79 11.204 7.046 -9.921 1.00 13.22 C ATOM 1197 O SER A 79 10.759 6.853 -11.045 1.00 11.33 O ATOM 1198 CB SER A 79 13.336 8.404 -9.939 1.00 20.11 C ATOM 1199 OG SER A 79 13.916 9.680 -9.742 1.00 63.51 O ATOM 0 H SER A 79 12.540 8.899 -7.662 1.00 25.13 H new ATOM 0 HA SER A 79 11.320 9.165 -10.177 1.00 0.45 H new ATOM 0 HB2 SER A 79 13.855 7.667 -9.326 1.00 20.11 H new ATOM 0 HB3 SER A 79 13.463 8.100 -10.978 1.00 20.11 H new ATOM 0 HG SER A 79 14.867 9.646 -9.975 1.00 63.51 H new ATOM 1205 N ASP A 80 11.167 6.110 -8.943 1.00 1.33 N ATOM 1206 CA ASP A 80 10.514 4.786 -9.120 1.00 30.24 C ATOM 1207 C ASP A 80 8.988 4.944 -9.231 1.00 73.44 C ATOM 1208 O ASP A 80 8.357 4.257 -10.020 1.00 53.41 O ATOM 1209 CB ASP A 80 10.858 3.798 -7.961 1.00 53.05 C ATOM 1210 CG ASP A 80 12.327 3.347 -7.951 1.00 53.20 C ATOM 1211 OD1 ASP A 80 13.174 4.073 -7.396 1.00 52.33 O ATOM 1212 OD2 ASP A 80 12.645 2.280 -8.524 1.00 10.01 O1- ATOM 0 H ASP A 80 11.582 6.246 -8.021 1.00 1.33 H new ATOM 0 HA ASP A 80 10.904 4.363 -10.046 1.00 30.24 H new ATOM 0 HB2 ASP A 80 10.627 4.274 -7.008 1.00 53.05 H new ATOM 0 HB3 ASP A 80 10.218 2.920 -8.042 1.00 53.05 H new ATOM 1217 N LEU A 81 8.402 5.847 -8.426 1.00 74.15 N ATOM 1218 CA LEU A 81 6.939 6.122 -8.465 1.00 5.11 C ATOM 1219 C LEU A 81 6.531 6.890 -9.742 1.00 21.15 C ATOM 1220 O LEU A 81 5.433 6.687 -10.280 1.00 13.13 O ATOM 1221 CB LEU A 81 6.466 6.885 -7.174 1.00 54.12 C ATOM 1222 CG LEU A 81 5.884 5.999 -6.024 1.00 51.30 C ATOM 1223 CD1 LEU A 81 5.499 6.859 -4.805 1.00 0.24 C ATOM 1224 CD2 LEU A 81 4.668 5.176 -6.518 1.00 3.20 C ATOM 0 H LEU A 81 8.911 6.403 -7.738 1.00 74.15 H new ATOM 0 HA LEU A 81 6.434 5.157 -8.490 1.00 5.11 H new ATOM 0 HB2 LEU A 81 7.312 7.447 -6.779 1.00 54.12 H new ATOM 0 HB3 LEU A 81 5.707 7.612 -7.464 1.00 54.12 H new ATOM 0 HG LEU A 81 6.663 5.302 -5.715 1.00 51.30 H new ATOM 0 HD11 LEU A 81 5.097 6.218 -4.020 1.00 0.24 H new ATOM 0 HD12 LEU A 81 6.382 7.379 -4.433 1.00 0.24 H new ATOM 0 HD13 LEU A 81 4.745 7.589 -5.099 1.00 0.24 H new ATOM 0 HD21 LEU A 81 4.283 4.569 -5.699 1.00 3.20 H new ATOM 0 HD22 LEU A 81 3.888 5.853 -6.866 1.00 3.20 H new ATOM 0 HD23 LEU A 81 4.977 4.526 -7.337 1.00 3.20 H new ATOM 1236 N PHE A 82 7.420 7.774 -10.214 1.00 24.12 N ATOM 1237 CA PHE A 82 7.143 8.638 -11.375 1.00 60.00 C ATOM 1238 C PHE A 82 7.425 7.890 -12.699 1.00 71.45 C ATOM 1239 O PHE A 82 6.836 8.207 -13.738 1.00 4.01 O ATOM 1240 CB PHE A 82 7.970 9.950 -11.268 1.00 43.43 C ATOM 1241 CG PHE A 82 7.428 11.083 -12.144 1.00 12.01 C ATOM 1242 CD1 PHE A 82 6.283 11.792 -11.759 1.00 13.30 C ATOM 1243 CD2 PHE A 82 8.044 11.433 -13.348 1.00 61.11 C ATOM 1244 CE1 PHE A 82 5.780 12.816 -12.547 1.00 43.04 C ATOM 1245 CE2 PHE A 82 7.539 12.455 -14.131 1.00 71.25 C ATOM 1246 CZ PHE A 82 6.407 13.144 -13.732 1.00 71.24 C ATOM 0 H PHE A 82 8.345 7.912 -9.807 1.00 24.12 H new ATOM 0 HA PHE A 82 6.086 8.903 -11.376 1.00 60.00 H new ATOM 0 HB2 PHE A 82 7.983 10.279 -10.229 1.00 43.43 H new ATOM 0 HB3 PHE A 82 9.002 9.744 -11.551 1.00 43.43 H new ATOM 0 HD1 PHE A 82 5.785 11.537 -10.835 1.00 13.30 H new ATOM 0 HD2 PHE A 82 8.925 10.899 -13.671 1.00 61.11 H new ATOM 0 HE1 PHE A 82 4.899 13.356 -12.234 1.00 43.04 H new ATOM 0 HE2 PHE A 82 8.030 12.716 -15.057 1.00 71.25 H new ATOM 0 HZ PHE A 82 6.014 13.939 -14.348 1.00 71.24 H new ATOM 1256 N ASN A 83 8.336 6.902 -12.657 1.00 71.43 N ATOM 1257 CA ASN A 83 8.628 6.029 -13.822 1.00 50.35 C ATOM 1258 C ASN A 83 7.649 4.839 -13.864 1.00 43.32 C ATOM 1259 O ASN A 83 7.315 4.333 -14.943 1.00 2.43 O ATOM 1260 CB ASN A 83 10.095 5.525 -13.772 1.00 25.24 C ATOM 1261 CG ASN A 83 10.478 4.618 -14.953 1.00 54.41 C ATOM 1262 OD1 ASN A 83 10.349 3.399 -14.881 1.00 3.24 O ATOM 1263 ND2 ASN A 83 10.943 5.194 -16.043 1.00 11.23 N ATOM 0 H ASN A 83 8.888 6.683 -11.828 1.00 71.43 H new ATOM 0 HA ASN A 83 8.497 6.615 -14.732 1.00 50.35 H new ATOM 0 HB2 ASN A 83 10.765 6.385 -13.754 1.00 25.24 H new ATOM 0 HB3 ASN A 83 10.251 4.980 -12.841 1.00 25.24 H new ATOM 0 HD21 ASN A 83 11.204 4.625 -16.849 1.00 11.23 H new ATOM 0 HD22 ASN A 83 11.042 6.208 -16.081 1.00 11.23 H new ATOM 1270 N HIS A 84 7.197 4.398 -12.680 1.00 15.15 N ATOM 1271 CA HIS A 84 6.260 3.270 -12.535 1.00 42.10 C ATOM 1272 C HIS A 84 5.005 3.766 -11.793 1.00 13.12 C ATOM 1273 O HIS A 84 4.967 3.735 -10.553 1.00 54.15 O ATOM 1274 CB HIS A 84 6.914 2.094 -11.774 1.00 72.20 C ATOM 1275 CG HIS A 84 8.245 1.636 -12.306 1.00 43.14 C ATOM 1276 ND1 HIS A 84 8.395 0.559 -13.149 1.00 55.03 N ATOM 1277 CD2 HIS A 84 9.497 2.118 -12.099 1.00 43.43 C ATOM 1278 CE1 HIS A 84 9.673 0.389 -13.420 1.00 31.22 C ATOM 1279 NE2 HIS A 84 10.363 1.320 -12.796 1.00 32.13 N ATOM 0 H HIS A 84 7.472 4.815 -11.791 1.00 15.15 H new ATOM 0 HA HIS A 84 5.985 2.901 -13.523 1.00 42.10 H new ATOM 0 HB2 HIS A 84 7.040 2.385 -10.731 1.00 72.20 H new ATOM 0 HB3 HIS A 84 6.227 1.248 -11.788 1.00 72.20 H new ATOM 0 HD2 HIS A 84 9.761 2.974 -11.495 1.00 43.43 H new ATOM 0 HE1 HIS A 84 10.086 -0.385 -14.049 1.00 31.22 H new ATOM 0 HE2 HIS A 84 11.377 1.429 -12.827 1.00 32.13 H new ATOM 1288 N PRO A 85 3.989 4.302 -12.543 1.00 12.11 N ATOM 1289 CA PRO A 85 2.708 4.759 -11.956 1.00 14.33 C ATOM 1290 C PRO A 85 1.979 3.644 -11.192 1.00 63.32 C ATOM 1291 O PRO A 85 1.584 3.819 -10.036 1.00 54.33 O ATOM 1292 CB PRO A 85 1.881 5.204 -13.193 1.00 72.15 C ATOM 1293 CG PRO A 85 2.897 5.515 -14.244 1.00 11.34 C ATOM 1294 CD PRO A 85 4.018 4.536 -14.012 1.00 63.43 C ATOM 0 HA PRO A 85 2.859 5.550 -11.221 1.00 14.33 H new ATOM 0 HB2 PRO A 85 1.204 4.415 -13.520 1.00 72.15 H new ATOM 0 HB3 PRO A 85 1.268 6.076 -12.965 1.00 72.15 H new ATOM 0 HG2 PRO A 85 2.477 5.403 -15.243 1.00 11.34 H new ATOM 0 HG3 PRO A 85 3.249 6.543 -14.160 1.00 11.34 H new ATOM 0 HD2 PRO A 85 3.862 3.611 -14.567 1.00 63.43 H new ATOM 0 HD3 PRO A 85 4.977 4.943 -14.333 1.00 63.43 H new ATOM 1302 N ARG A 86 1.847 2.492 -11.869 1.00 35.33 N ATOM 1303 CA ARG A 86 1.079 1.343 -11.374 1.00 52.33 C ATOM 1304 C ARG A 86 1.770 0.733 -10.152 1.00 60.22 C ATOM 1305 O ARG A 86 2.993 0.583 -10.142 1.00 45.42 O ATOM 1306 CB ARG A 86 0.895 0.276 -12.494 1.00 5.20 C ATOM 1307 CG ARG A 86 -0.166 0.621 -13.570 1.00 44.40 C ATOM 1308 CD ARG A 86 0.174 1.845 -14.433 1.00 74.33 C ATOM 1309 NE ARG A 86 -0.972 2.287 -15.230 1.00 11.24 N ATOM 1310 CZ ARG A 86 -0.930 3.167 -16.239 1.00 15.32 C ATOM 1311 NH1 ARG A 86 0.216 3.736 -16.615 1.00 11.03 N1+ ATOM 1312 NH2 ARG A 86 -2.047 3.484 -16.857 1.00 51.52 N ATOM 0 H ARG A 86 2.274 2.333 -12.782 1.00 35.33 H new ATOM 0 HA ARG A 86 0.090 1.690 -11.076 1.00 52.33 H new ATOM 0 HB2 ARG A 86 1.854 0.124 -12.989 1.00 5.20 H new ATOM 0 HB3 ARG A 86 0.622 -0.671 -12.029 1.00 5.20 H new ATOM 0 HG2 ARG A 86 -0.297 -0.242 -14.222 1.00 44.40 H new ATOM 0 HG3 ARG A 86 -1.122 0.795 -13.076 1.00 44.40 H new ATOM 0 HD2 ARG A 86 0.506 2.661 -13.791 1.00 74.33 H new ATOM 0 HD3 ARG A 86 1.005 1.603 -15.095 1.00 74.33 H new ATOM 0 HE ARG A 86 -1.882 1.890 -14.996 1.00 11.24 H new ATOM 0 HH11 ARG A 86 1.084 3.504 -16.131 1.00 11.03 H new ATOM 0 HH12 ARG A 86 0.225 4.404 -17.386 1.00 11.03 H new ATOM 0 HH21 ARG A 86 -2.929 3.061 -16.566 1.00 51.52 H new ATOM 0 HH22 ARG A 86 -2.032 4.153 -17.627 1.00 51.52 H new ATOM 1326 N LEU A 87 0.951 0.379 -9.155 1.00 52.23 N ATOM 1327 CA LEU A 87 1.386 -0.172 -7.862 1.00 35.35 C ATOM 1328 C LEU A 87 2.273 -1.413 -8.042 1.00 4.43 C ATOM 1329 O LEU A 87 3.285 -1.555 -7.356 1.00 70.10 O ATOM 1330 CB LEU A 87 0.109 -0.476 -7.024 1.00 71.12 C ATOM 1331 CG LEU A 87 0.278 -0.791 -5.498 1.00 12.14 C ATOM 1332 CD1 LEU A 87 -1.045 -0.534 -4.754 1.00 51.01 C ATOM 1333 CD2 LEU A 87 0.752 -2.238 -5.241 1.00 40.12 C ATOM 0 H LEU A 87 -0.063 0.470 -9.225 1.00 52.23 H new ATOM 0 HA LEU A 87 2.006 0.553 -7.334 1.00 35.35 H new ATOM 0 HB2 LEU A 87 -0.559 0.380 -7.114 1.00 71.12 H new ATOM 0 HB3 LEU A 87 -0.396 -1.325 -7.485 1.00 71.12 H new ATOM 0 HG LEU A 87 1.052 -0.124 -5.118 1.00 12.14 H new ATOM 0 HD11 LEU A 87 -0.916 -0.756 -3.695 1.00 51.01 H new ATOM 0 HD12 LEU A 87 -1.333 0.511 -4.873 1.00 51.01 H new ATOM 0 HD13 LEU A 87 -1.825 -1.174 -5.167 1.00 51.01 H new ATOM 0 HD21 LEU A 87 0.853 -2.403 -4.168 1.00 40.12 H new ATOM 0 HD22 LEU A 87 0.022 -2.938 -5.649 1.00 40.12 H new ATOM 0 HD23 LEU A 87 1.716 -2.396 -5.724 1.00 40.12 H new ATOM 1345 N ALA A 88 1.886 -2.283 -8.981 1.00 11.20 N ATOM 1346 CA ALA A 88 2.575 -3.552 -9.235 1.00 54.51 C ATOM 1347 C ALA A 88 3.883 -3.331 -10.005 1.00 72.31 C ATOM 1348 O ALA A 88 4.874 -3.992 -9.728 1.00 71.01 O ATOM 1349 CB ALA A 88 1.650 -4.500 -9.994 1.00 4.35 C ATOM 0 H ALA A 88 1.082 -2.126 -9.589 1.00 11.20 H new ATOM 0 HA ALA A 88 2.834 -4.003 -8.277 1.00 54.51 H new ATOM 0 HB1 ALA A 88 2.167 -5.441 -10.180 1.00 4.35 H new ATOM 0 HB2 ALA A 88 0.756 -4.688 -9.400 1.00 4.35 H new ATOM 0 HB3 ALA A 88 1.366 -4.048 -10.944 1.00 4.35 H new ATOM 1355 N ASP A 89 3.879 -2.391 -10.964 1.00 21.05 N ATOM 1356 CA ASP A 89 5.104 -2.010 -11.712 1.00 73.42 C ATOM 1357 C ASP A 89 6.122 -1.335 -10.770 1.00 74.44 C ATOM 1358 O ASP A 89 7.343 -1.456 -10.948 1.00 30.21 O ATOM 1359 CB ASP A 89 4.754 -1.067 -12.895 1.00 52.41 C ATOM 1360 CG ASP A 89 3.912 -1.743 -13.997 1.00 34.03 C ATOM 1361 OD1 ASP A 89 2.753 -2.127 -13.720 1.00 34.35 O ATOM 1362 OD2 ASP A 89 4.396 -1.889 -15.146 1.00 52.34 O1- ATOM 0 H ASP A 89 3.044 -1.877 -11.245 1.00 21.05 H new ATOM 0 HA ASP A 89 5.553 -2.917 -12.117 1.00 73.42 H new ATOM 0 HB2 ASP A 89 4.210 -0.204 -12.512 1.00 52.41 H new ATOM 0 HB3 ASP A 89 5.678 -0.691 -13.335 1.00 52.41 H new ATOM 1367 N PHE A 90 5.584 -0.626 -9.766 1.00 40.31 N ATOM 1368 CA PHE A 90 6.370 0.006 -8.704 1.00 64.41 C ATOM 1369 C PHE A 90 6.881 -1.065 -7.724 1.00 55.44 C ATOM 1370 O PHE A 90 8.012 -0.992 -7.261 1.00 71.35 O ATOM 1371 CB PHE A 90 5.518 1.086 -7.987 1.00 13.53 C ATOM 1372 CG PHE A 90 6.204 1.738 -6.792 1.00 70.33 C ATOM 1373 CD1 PHE A 90 7.422 2.407 -6.938 1.00 34.25 C ATOM 1374 CD2 PHE A 90 5.631 1.678 -5.525 1.00 61.20 C ATOM 1375 CE1 PHE A 90 8.041 2.991 -5.849 1.00 71.14 C ATOM 1376 CE2 PHE A 90 6.249 2.263 -4.444 1.00 55.13 C ATOM 1377 CZ PHE A 90 7.453 2.918 -4.604 1.00 2.52 C ATOM 0 H PHE A 90 4.580 -0.476 -9.671 1.00 40.31 H new ATOM 0 HA PHE A 90 7.239 0.503 -9.135 1.00 64.41 H new ATOM 0 HB2 PHE A 90 5.255 1.861 -8.707 1.00 13.53 H new ATOM 0 HB3 PHE A 90 4.585 0.632 -7.652 1.00 13.53 H new ATOM 0 HD1 PHE A 90 7.885 2.468 -7.912 1.00 34.25 H new ATOM 0 HD2 PHE A 90 4.690 1.166 -5.389 1.00 61.20 H new ATOM 0 HE1 PHE A 90 8.983 3.504 -5.973 1.00 71.14 H new ATOM 0 HE2 PHE A 90 5.791 2.209 -3.468 1.00 55.13 H new ATOM 0 HZ PHE A 90 7.936 3.374 -3.752 1.00 2.52 H new ATOM 1387 N ALA A 91 6.053 -2.080 -7.453 1.00 44.42 N ATOM 1388 CA ALA A 91 6.417 -3.203 -6.565 1.00 12.33 C ATOM 1389 C ALA A 91 7.422 -4.155 -7.251 1.00 0.10 C ATOM 1390 O ALA A 91 8.121 -4.923 -6.584 1.00 73.13 O ATOM 1391 CB ALA A 91 5.151 -3.952 -6.134 1.00 43.22 C ATOM 0 H ALA A 91 5.112 -2.151 -7.840 1.00 44.42 H new ATOM 0 HA ALA A 91 6.907 -2.803 -5.677 1.00 12.33 H new ATOM 0 HB1 ALA A 91 5.423 -4.780 -5.479 1.00 43.22 H new ATOM 0 HB2 ALA A 91 4.489 -3.270 -5.601 1.00 43.22 H new ATOM 0 HB3 ALA A 91 4.640 -4.340 -7.015 1.00 43.22 H new ATOM 1397 N ALA A 92 7.475 -4.075 -8.591 1.00 44.44 N ATOM 1398 CA ALA A 92 8.391 -4.877 -9.424 1.00 0.22 C ATOM 1399 C ALA A 92 9.803 -4.269 -9.462 1.00 24.23 C ATOM 1400 O ALA A 92 10.799 -4.997 -9.503 1.00 22.24 O ATOM 1401 CB ALA A 92 7.830 -4.993 -10.850 1.00 12.21 C ATOM 0 H ALA A 92 6.880 -3.448 -9.132 1.00 44.44 H new ATOM 0 HA ALA A 92 8.469 -5.869 -8.978 1.00 0.22 H new ATOM 0 HB1 ALA A 92 8.510 -5.586 -11.461 1.00 12.21 H new ATOM 0 HB2 ALA A 92 6.854 -5.477 -10.819 1.00 12.21 H new ATOM 0 HB3 ALA A 92 7.727 -3.998 -11.283 1.00 12.21 H new ATOM 1407 N THR A 93 9.875 -2.921 -9.461 1.00 0.21 N ATOM 1408 CA THR A 93 11.152 -2.184 -9.558 1.00 51.10 C ATOM 1409 C THR A 93 11.867 -2.098 -8.193 1.00 21.53 C ATOM 1410 O THR A 93 13.014 -1.646 -8.130 1.00 35.52 O ATOM 1411 CB THR A 93 10.936 -0.746 -10.146 1.00 63.43 C ATOM 1412 OG1 THR A 93 12.196 -0.110 -10.432 1.00 62.22 O ATOM 1413 CG2 THR A 93 10.120 0.156 -9.206 1.00 1.34 C ATOM 0 H THR A 93 9.056 -2.317 -9.393 1.00 0.21 H new ATOM 0 HA THR A 93 11.791 -2.746 -10.240 1.00 51.10 H new ATOM 0 HB THR A 93 10.371 -0.877 -11.069 1.00 63.43 H new ATOM 0 HG1 THR A 93 12.869 -0.414 -9.788 1.00 62.22 H new ATOM 0 HG21 THR A 93 9.999 1.140 -9.660 1.00 1.34 H new ATOM 0 HG22 THR A 93 9.139 -0.288 -9.036 1.00 1.34 H new ATOM 0 HG23 THR A 93 10.642 0.257 -8.255 1.00 1.34 H new ATOM 1421 N LEU A 94 11.184 -2.529 -7.111 1.00 22.25 N ATOM 1422 CA LEU A 94 11.770 -2.525 -5.756 1.00 5.30 C ATOM 1423 C LEU A 94 12.866 -3.590 -5.633 1.00 63.41 C ATOM 1424 O LEU A 94 12.683 -4.734 -6.062 1.00 51.23 O ATOM 1425 CB LEU A 94 10.702 -2.776 -4.655 1.00 35.43 C ATOM 1426 CG LEU A 94 9.513 -1.781 -4.608 1.00 1.41 C ATOM 1427 CD1 LEU A 94 8.593 -2.074 -3.407 1.00 10.34 C ATOM 1428 CD2 LEU A 94 9.995 -0.314 -4.618 1.00 72.11 C ATOM 0 H LEU A 94 10.228 -2.883 -7.151 1.00 22.25 H new ATOM 0 HA LEU A 94 12.196 -1.533 -5.607 1.00 5.30 H new ATOM 0 HB2 LEU A 94 10.302 -3.781 -4.790 1.00 35.43 H new ATOM 0 HB3 LEU A 94 11.200 -2.759 -3.686 1.00 35.43 H new ATOM 0 HG LEU A 94 8.925 -1.926 -5.514 1.00 1.41 H new ATOM 0 HD11 LEU A 94 7.768 -1.362 -3.398 1.00 10.34 H new ATOM 0 HD12 LEU A 94 8.198 -3.086 -3.490 1.00 10.34 H new ATOM 0 HD13 LEU A 94 9.162 -1.982 -2.482 1.00 10.34 H new ATOM 0 HD21 LEU A 94 9.133 0.352 -4.584 1.00 72.11 H new ATOM 0 HD22 LEU A 94 10.628 -0.133 -3.749 1.00 72.11 H new ATOM 0 HD23 LEU A 94 10.565 -0.124 -5.528 1.00 72.11 H new ATOM 1440 N ARG A 95 13.997 -3.191 -5.042 1.00 33.33 N ATOM 1441 CA ARG A 95 15.101 -4.106 -4.699 1.00 42.55 C ATOM 1442 C ARG A 95 15.181 -4.141 -3.171 1.00 0.13 C ATOM 1443 O ARG A 95 15.153 -3.081 -2.542 1.00 74.40 O ATOM 1444 CB ARG A 95 16.482 -3.632 -5.287 1.00 11.44 C ATOM 1445 CG ARG A 95 16.470 -3.142 -6.766 1.00 3.42 C ATOM 1446 CD ARG A 95 15.992 -1.679 -6.914 1.00 31.42 C ATOM 1447 NE ARG A 95 15.957 -1.209 -8.310 1.00 14.40 N ATOM 1448 CZ ARG A 95 16.355 0.009 -8.720 1.00 34.01 C ATOM 1449 NH1 ARG A 95 16.836 0.893 -7.845 1.00 45.31 N1+ ATOM 1450 NH2 ARG A 95 16.259 0.337 -9.995 1.00 30.53 N ATOM 0 H ARG A 95 14.177 -2.220 -4.785 1.00 33.33 H new ATOM 0 HA ARG A 95 14.903 -5.088 -5.128 1.00 42.55 H new ATOM 0 HB2 ARG A 95 16.861 -2.824 -4.662 1.00 11.44 H new ATOM 0 HB3 ARG A 95 17.190 -4.457 -5.205 1.00 11.44 H new ATOM 0 HG2 ARG A 95 17.473 -3.234 -7.182 1.00 3.42 H new ATOM 0 HG3 ARG A 95 15.821 -3.792 -7.353 1.00 3.42 H new ATOM 0 HD2 ARG A 95 14.995 -1.586 -6.483 1.00 31.42 H new ATOM 0 HD3 ARG A 95 16.651 -1.030 -6.337 1.00 31.42 H new ATOM 0 HE ARG A 95 15.605 -1.854 -9.017 1.00 14.40 H new ATOM 0 HH11 ARG A 95 16.904 0.648 -6.857 1.00 45.31 H new ATOM 0 HH12 ARG A 95 17.136 1.814 -8.163 1.00 45.31 H new ATOM 0 HH21 ARG A 95 15.884 -0.332 -10.667 1.00 30.53 H new ATOM 0 HH22 ARG A 95 16.560 1.260 -10.308 1.00 30.53 H new ATOM 1464 N LYS A 96 15.260 -5.333 -2.576 1.00 73.11 N ATOM 1465 CA LYS A 96 15.389 -5.464 -1.121 1.00 72.24 C ATOM 1466 C LYS A 96 16.780 -4.979 -0.693 1.00 33.53 C ATOM 1467 O LYS A 96 17.782 -5.599 -1.034 1.00 35.13 O ATOM 1468 CB LYS A 96 15.115 -6.928 -0.664 1.00 3.24 C ATOM 1469 CG LYS A 96 14.966 -7.090 0.874 1.00 43.30 C ATOM 1470 CD LYS A 96 14.163 -8.356 1.279 1.00 3.25 C ATOM 1471 CE LYS A 96 13.746 -8.330 2.765 1.00 62.43 C ATOM 1472 NZ LYS A 96 12.654 -9.308 3.048 1.00 22.24 N1+ ATOM 0 H LYS A 96 15.237 -6.221 -3.077 1.00 73.11 H new ATOM 0 HA LYS A 96 14.640 -4.841 -0.632 1.00 72.24 H new ATOM 0 HB2 LYS A 96 14.205 -7.285 -1.147 1.00 3.24 H new ATOM 0 HB3 LYS A 96 15.930 -7.565 -1.009 1.00 3.24 H new ATOM 0 HG2 LYS A 96 15.957 -7.136 1.326 1.00 43.30 H new ATOM 0 HG3 LYS A 96 14.471 -6.208 1.280 1.00 43.30 H new ATOM 0 HD2 LYS A 96 13.273 -8.435 0.655 1.00 3.25 H new ATOM 0 HD3 LYS A 96 14.766 -9.244 1.088 1.00 3.25 H new ATOM 0 HE2 LYS A 96 14.610 -8.558 3.390 1.00 62.43 H new ATOM 0 HE3 LYS A 96 13.415 -7.327 3.033 1.00 62.43 H new ATOM 0 HZ1 LYS A 96 12.470 -9.336 4.071 1.00 22.24 H new ATOM 0 HZ2 LYS A 96 11.789 -9.017 2.548 1.00 22.24 H new ATOM 0 HZ3 LYS A 96 12.941 -10.253 2.722 1.00 22.24 H new ATOM 1486 N THR A 97 16.806 -3.825 0.000 1.00 64.33 N ATOM 1487 CA THR A 97 18.030 -3.176 0.496 1.00 24.42 C ATOM 1488 C THR A 97 18.852 -4.143 1.376 1.00 43.32 C ATOM 1489 O THR A 97 18.268 -5.008 2.049 1.00 4.33 O ATOM 1490 CB THR A 97 17.648 -1.907 1.334 1.00 24.15 C ATOM 1491 OG1 THR A 97 16.776 -1.082 0.559 1.00 55.25 O ATOM 1492 CG2 THR A 97 18.863 -1.066 1.758 1.00 60.14 C ATOM 0 H THR A 97 15.958 -3.309 0.235 1.00 64.33 H new ATOM 0 HA THR A 97 18.637 -2.888 -0.362 1.00 24.42 H new ATOM 0 HB THR A 97 17.167 -2.265 2.244 1.00 24.15 H new ATOM 0 HG1 THR A 97 16.531 -0.287 1.077 1.00 55.25 H new ATOM 0 HG21 THR A 97 18.526 -0.204 2.334 1.00 60.14 H new ATOM 0 HG22 THR A 97 19.530 -1.673 2.370 1.00 60.14 H new ATOM 0 HG23 THR A 97 19.396 -0.724 0.871 1.00 60.14 H new