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 83 ASN : amide:sc= -0.0542 X(o=-0.89,f=-1.3) USER MOD Set 1.2: A 84 HIS : no HE2:sc= -1.48 K(o=-0.89,f=-4!) USER MOD Set 1.3: A 93 THR OG1 : rot 19:sc= 0.649 USER MOD Set 2.1: A 47 THR OG1 : rot -48:sc= 0.784 USER MOD Set 2.2: A 50 THR OG1 : rot -150:sc= 1.16 USER MOD Set 3.1: A 38 GLN : amide:sc= -0.456 X(o=-1,f=-0.72) USER MOD Set 3.2: A 45 ASN : amide:sc= -0.565 X(o=-1,f=-0.59) USER MOD Single : A 26 GLN : amide:sc= 0.203 X(o=0.2,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.323 X(o=-0.32,f=-0.23) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 90:sc= -1.76! USER MOD Single : A 54 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 55 GLN : amide:sc=-0.00893 X(o=-0.0089,f=-0.34) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 70:sc= -0.0889 USER MOD Single : A 66 THR OG1 : rot -81:sc= 0.411 USER MOD Single : A 68 GLN : amide:sc= -0.215 K(o=-0.21,f=-2) USER MOD Single : A 70 HIS : no HE2:sc= -1.96 K(o=-2,f=-6.7!) USER MOD Single : A 71 GLN :FLIP amide:sc= -0.61 F(o=-1.4,f=-0.61) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 77 GLN : amide:sc= -0.102 X(o=-0.1,f=-0.31) USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 97 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 353 N LEU A 24 -7.284 -6.122 -7.536 1.00 70.13 N ATOM 354 CA LEU A 24 -6.876 -5.847 -6.119 1.00 15.42 C ATOM 355 C LEU A 24 -5.398 -6.262 -5.817 1.00 54.23 C ATOM 356 O LEU A 24 -4.822 -7.028 -6.601 1.00 53.50 O ATOM 357 CB LEU A 24 -7.928 -6.482 -5.124 1.00 23.13 C ATOM 358 CG LEU A 24 -8.215 -8.031 -5.190 1.00 54.24 C ATOM 359 CD1 LEU A 24 -7.021 -8.881 -4.717 1.00 23.24 C ATOM 360 CD2 LEU A 24 -9.476 -8.388 -4.372 1.00 25.41 C ATOM 0 HA LEU A 24 -6.885 -4.768 -5.964 1.00 15.42 H new ATOM 0 HB2 LEU A 24 -7.600 -6.253 -4.110 1.00 23.13 H new ATOM 0 HB3 LEU A 24 -8.876 -5.966 -5.277 1.00 23.13 H new ATOM 0 HG LEU A 24 -8.384 -8.269 -6.240 1.00 54.24 H new ATOM 0 HD11 LEU A 24 -7.277 -9.938 -4.785 1.00 23.24 H new ATOM 0 HD12 LEU A 24 -6.156 -8.676 -5.348 1.00 23.24 H new ATOM 0 HD13 LEU A 24 -6.783 -8.631 -3.683 1.00 23.24 H new ATOM 0 HD21 LEU A 24 -9.656 -9.461 -4.431 1.00 25.41 H new ATOM 0 HD22 LEU A 24 -9.327 -8.102 -3.331 1.00 25.41 H new ATOM 0 HD23 LEU A 24 -10.335 -7.853 -4.776 1.00 25.41 H new ATOM 372 N PRO A 25 -4.739 -5.733 -4.713 1.00 3.20 N ATOM 373 CA PRO A 25 -3.314 -6.036 -4.443 1.00 15.23 C ATOM 374 C PRO A 25 -3.074 -7.551 -4.255 1.00 10.44 C ATOM 375 O PRO A 25 -3.615 -8.177 -3.341 1.00 65.24 O ATOM 376 CB PRO A 25 -2.984 -5.241 -3.150 1.00 54.21 C ATOM 377 CG PRO A 25 -4.091 -4.243 -2.993 1.00 73.12 C ATOM 378 CD PRO A 25 -5.312 -4.842 -3.660 1.00 44.30 C ATOM 0 HA PRO A 25 -2.672 -5.751 -5.277 1.00 15.23 H new ATOM 0 HB2 PRO A 25 -2.929 -5.904 -2.286 1.00 54.21 H new ATOM 0 HB3 PRO A 25 -2.017 -4.744 -3.232 1.00 54.21 H new ATOM 0 HG2 PRO A 25 -4.285 -4.042 -1.939 1.00 73.12 H new ATOM 0 HG3 PRO A 25 -3.824 -3.293 -3.455 1.00 73.12 H new ATOM 0 HD2 PRO A 25 -5.922 -5.401 -2.951 1.00 44.30 H new ATOM 0 HD3 PRO A 25 -5.951 -4.072 -4.092 1.00 44.30 H new ATOM 386 N GLN A 26 -2.253 -8.106 -5.147 1.00 23.25 N ATOM 387 CA GLN A 26 -1.935 -9.544 -5.218 1.00 65.11 C ATOM 388 C GLN A 26 -0.423 -9.673 -5.321 1.00 1.14 C ATOM 389 O GLN A 26 0.206 -8.868 -6.001 1.00 24.32 O ATOM 390 CB GLN A 26 -2.615 -10.179 -6.466 1.00 40.32 C ATOM 391 CG GLN A 26 -4.152 -10.134 -6.457 1.00 4.01 C ATOM 392 CD GLN A 26 -4.783 -10.386 -7.821 1.00 1.43 C ATOM 393 OE1 GLN A 26 -5.084 -11.520 -8.184 1.00 43.54 O ATOM 394 NE2 GLN A 26 -4.971 -9.322 -8.595 1.00 74.32 N ATOM 0 H GLN A 26 -1.775 -7.558 -5.862 1.00 23.25 H new ATOM 0 HA GLN A 26 -2.303 -10.064 -4.333 1.00 65.11 H new ATOM 0 HB2 GLN A 26 -2.256 -9.666 -7.358 1.00 40.32 H new ATOM 0 HB3 GLN A 26 -2.297 -11.218 -6.546 1.00 40.32 H new ATOM 0 HG2 GLN A 26 -4.524 -10.878 -5.752 1.00 4.01 H new ATOM 0 HG3 GLN A 26 -4.475 -9.159 -6.092 1.00 4.01 H new ATOM 0 HE21 GLN A 26 -4.709 -8.395 -8.260 1.00 74.32 H new ATOM 0 HE22 GLN A 26 -5.377 -9.433 -9.524 1.00 74.32 H new ATOM 403 N GLY A 27 0.154 -10.690 -4.679 1.00 31.41 N ATOM 404 CA GLY A 27 1.614 -10.797 -4.560 1.00 21.34 C ATOM 405 C GLY A 27 2.099 -10.177 -3.262 1.00 51.41 C ATOM 406 O GLY A 27 1.620 -9.105 -2.875 1.00 3.13 O ATOM 0 H GLY A 27 -0.362 -11.449 -4.234 1.00 31.41 H new ATOM 0 HA2 GLY A 27 1.910 -11.845 -4.600 1.00 21.34 H new ATOM 0 HA3 GLY A 27 2.089 -10.299 -5.405 1.00 21.34 H new ATOM 410 N ASP A 28 3.065 -10.851 -2.611 1.00 13.12 N ATOM 411 CA ASP A 28 3.597 -10.481 -1.279 1.00 41.31 C ATOM 412 C ASP A 28 4.071 -9.016 -1.207 1.00 24.25 C ATOM 413 O ASP A 28 3.774 -8.302 -0.240 1.00 13.01 O ATOM 414 CB ASP A 28 4.767 -11.428 -0.910 1.00 22.33 C ATOM 415 CG ASP A 28 5.427 -11.087 0.436 1.00 52.42 C ATOM 416 OD1 ASP A 28 6.469 -10.398 0.447 1.00 1.20 O ATOM 417 OD2 ASP A 28 4.890 -11.489 1.490 1.00 45.23 O1- ATOM 0 H ASP A 28 3.508 -11.683 -3.000 1.00 13.12 H new ATOM 0 HA ASP A 28 2.780 -10.585 -0.565 1.00 41.31 H new ATOM 0 HB2 ASP A 28 4.398 -12.453 -0.876 1.00 22.33 H new ATOM 0 HB3 ASP A 28 5.520 -11.386 -1.697 1.00 22.33 H new ATOM 422 N ILE A 29 4.820 -8.600 -2.231 1.00 45.12 N ATOM 423 CA ILE A 29 5.390 -7.257 -2.300 1.00 72.23 C ATOM 424 C ILE A 29 4.284 -6.230 -2.579 1.00 33.44 C ATOM 425 O ILE A 29 4.149 -5.270 -1.828 1.00 40.41 O ATOM 426 CB ILE A 29 6.531 -7.168 -3.378 1.00 73.14 C ATOM 427 CG1 ILE A 29 7.628 -8.257 -3.126 1.00 61.55 C ATOM 428 CG2 ILE A 29 7.160 -5.752 -3.432 1.00 44.52 C ATOM 429 CD1 ILE A 29 8.328 -8.185 -1.774 1.00 22.02 C ATOM 0 H ILE A 29 5.047 -9.186 -3.034 1.00 45.12 H new ATOM 0 HA ILE A 29 5.843 -7.029 -1.335 1.00 72.23 H new ATOM 0 HB ILE A 29 6.076 -7.361 -4.349 1.00 73.14 H new ATOM 0 HG12 ILE A 29 7.168 -9.240 -3.225 1.00 61.55 H new ATOM 0 HG13 ILE A 29 8.381 -8.177 -3.910 1.00 61.55 H new ATOM 0 HG21 ILE A 29 7.944 -5.731 -4.189 1.00 44.52 H new ATOM 0 HG22 ILE A 29 6.391 -5.022 -3.685 1.00 44.52 H new ATOM 0 HG23 ILE A 29 7.587 -5.506 -2.460 1.00 44.52 H new ATOM 0 HD11 ILE A 29 9.067 -8.983 -1.704 1.00 22.02 H new ATOM 0 HD12 ILE A 29 8.825 -7.220 -1.672 1.00 22.02 H new ATOM 0 HD13 ILE A 29 7.593 -8.300 -0.977 1.00 22.02 H new ATOM 441 N GLU A 30 3.453 -6.487 -3.623 1.00 34.21 N ATOM 442 CA GLU A 30 2.378 -5.556 -4.051 1.00 13.43 C ATOM 443 C GLU A 30 1.431 -5.191 -2.891 1.00 61.33 C ATOM 444 O GLU A 30 1.118 -4.026 -2.711 1.00 22.24 O ATOM 445 CB GLU A 30 1.532 -6.128 -5.229 1.00 74.55 C ATOM 446 CG GLU A 30 2.253 -6.243 -6.596 1.00 75.30 C ATOM 447 CD GLU A 30 3.231 -7.429 -6.711 1.00 21.25 C ATOM 448 OE1 GLU A 30 2.828 -8.507 -7.197 1.00 53.31 O ATOM 449 OE2 GLU A 30 4.402 -7.290 -6.327 1.00 11.23 O1- ATOM 0 H GLU A 30 3.509 -7.336 -4.186 1.00 34.21 H new ATOM 0 HA GLU A 30 2.893 -4.657 -4.390 1.00 13.43 H new ATOM 0 HB2 GLU A 30 1.175 -7.118 -4.945 1.00 74.55 H new ATOM 0 HB3 GLU A 30 0.653 -5.497 -5.357 1.00 74.55 H new ATOM 0 HG2 GLU A 30 1.502 -6.332 -7.381 1.00 75.30 H new ATOM 0 HG3 GLU A 30 2.801 -5.319 -6.781 1.00 75.30 H new ATOM 456 N LYS A 31 1.011 -6.204 -2.109 1.00 42.42 N ATOM 457 CA LYS A 31 0.052 -6.018 -0.998 1.00 20.43 C ATOM 458 C LYS A 31 0.691 -5.257 0.187 1.00 72.31 C ATOM 459 O LYS A 31 -0.003 -4.555 0.927 1.00 64.23 O ATOM 460 CB LYS A 31 -0.501 -7.393 -0.534 1.00 51.54 C ATOM 461 CG LYS A 31 0.551 -8.315 0.129 1.00 73.43 C ATOM 462 CD LYS A 31 0.039 -9.749 0.379 1.00 15.44 C ATOM 463 CE LYS A 31 -1.158 -9.813 1.347 1.00 1.21 C ATOM 464 NZ LYS A 31 -1.665 -11.201 1.482 1.00 24.03 N1+ ATOM 0 H LYS A 31 1.323 -7.168 -2.226 1.00 42.42 H new ATOM 0 HA LYS A 31 -0.774 -5.410 -1.366 1.00 20.43 H new ATOM 0 HB2 LYS A 31 -1.315 -7.224 0.172 1.00 51.54 H new ATOM 0 HB3 LYS A 31 -0.927 -7.909 -1.395 1.00 51.54 H new ATOM 0 HG2 LYS A 31 1.436 -8.359 -0.506 1.00 73.43 H new ATOM 0 HG3 LYS A 31 0.860 -7.877 1.078 1.00 73.43 H new ATOM 0 HD2 LYS A 31 -0.249 -10.195 -0.573 1.00 15.44 H new ATOM 0 HD3 LYS A 31 0.853 -10.353 0.780 1.00 15.44 H new ATOM 0 HE2 LYS A 31 -0.859 -9.436 2.325 1.00 1.21 H new ATOM 0 HE3 LYS A 31 -1.956 -9.165 0.986 1.00 1.21 H new ATOM 0 HZ1 LYS A 31 -2.471 -11.214 2.140 1.00 24.03 H new ATOM 0 HZ2 LYS A 31 -1.972 -11.551 0.552 1.00 24.03 H new ATOM 0 HZ3 LYS A 31 -0.908 -11.813 1.849 1.00 24.03 H new ATOM 478 N GLN A 32 2.023 -5.407 0.346 1.00 51.34 N ATOM 479 CA GLN A 32 2.800 -4.715 1.390 1.00 62.33 C ATOM 480 C GLN A 32 2.871 -3.206 1.071 1.00 21.14 C ATOM 481 O GLN A 32 2.577 -2.358 1.918 1.00 14.51 O ATOM 482 CB GLN A 32 4.227 -5.319 1.466 1.00 61.30 C ATOM 483 CG GLN A 32 5.129 -4.737 2.578 1.00 31.30 C ATOM 484 CD GLN A 32 6.564 -5.272 2.539 1.00 61.40 C ATOM 485 OE1 GLN A 32 7.104 -5.560 1.469 1.00 73.41 O ATOM 486 NE2 GLN A 32 7.186 -5.431 3.701 1.00 35.14 N ATOM 0 H GLN A 32 2.589 -6.013 -0.248 1.00 51.34 H new ATOM 0 HA GLN A 32 2.311 -4.847 2.355 1.00 62.33 H new ATOM 0 HB2 GLN A 32 4.141 -6.395 1.616 1.00 61.30 H new ATOM 0 HB3 GLN A 32 4.719 -5.169 0.505 1.00 61.30 H new ATOM 0 HG2 GLN A 32 5.151 -3.651 2.486 1.00 31.30 H new ATOM 0 HG3 GLN A 32 4.690 -4.966 3.549 1.00 31.30 H new ATOM 0 HE21 GLN A 32 6.713 -5.184 4.570 1.00 35.14 H new ATOM 0 HE22 GLN A 32 8.136 -5.800 3.724 1.00 35.14 H new ATOM 495 N VAL A 33 3.226 -2.917 -0.189 1.00 55.22 N ATOM 496 CA VAL A 33 3.351 -1.549 -0.721 1.00 63.40 C ATOM 497 C VAL A 33 1.974 -0.868 -0.766 1.00 62.45 C ATOM 498 O VAL A 33 1.852 0.316 -0.478 1.00 21.44 O ATOM 499 CB VAL A 33 3.983 -1.575 -2.166 1.00 20.12 C ATOM 500 CG1 VAL A 33 4.254 -0.153 -2.711 1.00 14.22 C ATOM 501 CG2 VAL A 33 5.274 -2.416 -2.187 1.00 32.25 C ATOM 0 H VAL A 33 3.438 -3.637 -0.879 1.00 55.22 H new ATOM 0 HA VAL A 33 4.007 -0.982 -0.061 1.00 63.40 H new ATOM 0 HB VAL A 33 3.250 -2.042 -2.824 1.00 20.12 H new ATOM 0 HG11 VAL A 33 4.689 -0.222 -3.708 1.00 14.22 H new ATOM 0 HG12 VAL A 33 3.317 0.402 -2.761 1.00 14.22 H new ATOM 0 HG13 VAL A 33 4.947 0.365 -2.048 1.00 14.22 H new ATOM 0 HG21 VAL A 33 5.690 -2.418 -3.194 1.00 32.25 H new ATOM 0 HG22 VAL A 33 5.999 -1.987 -1.496 1.00 32.25 H new ATOM 0 HG23 VAL A 33 5.047 -3.439 -1.886 1.00 32.25 H new ATOM 511 N ALA A 34 0.948 -1.665 -1.098 1.00 42.41 N ATOM 512 CA ALA A 34 -0.430 -1.190 -1.269 1.00 41.32 C ATOM 513 C ALA A 34 -1.055 -0.754 0.047 1.00 23.24 C ATOM 514 O ALA A 34 -1.756 0.246 0.080 1.00 71.30 O ATOM 515 CB ALA A 34 -1.285 -2.269 -1.913 1.00 32.45 C ATOM 0 H ALA A 34 1.054 -2.667 -1.257 1.00 42.41 H new ATOM 0 HA ALA A 34 -0.390 -0.317 -1.921 1.00 41.32 H new ATOM 0 HB1 ALA A 34 -2.304 -1.902 -2.033 1.00 32.45 H new ATOM 0 HB2 ALA A 34 -0.874 -2.525 -2.890 1.00 32.45 H new ATOM 0 HB3 ALA A 34 -1.291 -3.155 -1.279 1.00 32.45 H new ATOM 521 N ALA A 35 -0.792 -1.521 1.122 1.00 65.11 N ATOM 522 CA ALA A 35 -1.239 -1.173 2.483 1.00 53.42 C ATOM 523 C ALA A 35 -0.690 0.207 2.892 1.00 23.11 C ATOM 524 O ALA A 35 -1.369 0.989 3.568 1.00 22.43 O ATOM 525 CB ALA A 35 -0.790 -2.254 3.479 1.00 13.22 C ATOM 0 H ALA A 35 -0.267 -2.394 1.072 1.00 65.11 H new ATOM 0 HA ALA A 35 -2.328 -1.123 2.494 1.00 53.42 H new ATOM 0 HB1 ALA A 35 -1.125 -1.987 4.481 1.00 13.22 H new ATOM 0 HB2 ALA A 35 -1.223 -3.213 3.195 1.00 13.22 H new ATOM 0 HB3 ALA A 35 0.297 -2.330 3.468 1.00 13.22 H new ATOM 531 N LEU A 36 0.540 0.490 2.429 1.00 15.54 N ATOM 532 CA LEU A 36 1.213 1.772 2.646 1.00 31.03 C ATOM 533 C LEU A 36 0.589 2.868 1.749 1.00 71.02 C ATOM 534 O LEU A 36 0.371 3.976 2.215 1.00 43.20 O ATOM 535 CB LEU A 36 2.735 1.612 2.402 1.00 61.34 C ATOM 536 CG LEU A 36 3.445 0.557 3.309 1.00 63.04 C ATOM 537 CD1 LEU A 36 4.922 0.366 2.918 1.00 33.13 C ATOM 538 CD2 LEU A 36 3.308 0.920 4.806 1.00 1.31 C ATOM 0 H LEU A 36 1.095 -0.174 1.890 1.00 15.54 H new ATOM 0 HA LEU A 36 1.074 2.088 3.680 1.00 31.03 H new ATOM 0 HB2 LEU A 36 2.893 1.337 1.359 1.00 61.34 H new ATOM 0 HB3 LEU A 36 3.215 2.579 2.552 1.00 61.34 H new ATOM 0 HG LEU A 36 2.941 -0.396 3.147 1.00 63.04 H new ATOM 0 HD11 LEU A 36 5.379 -0.376 3.573 1.00 33.13 H new ATOM 0 HD12 LEU A 36 4.984 0.025 1.885 1.00 33.13 H new ATOM 0 HD13 LEU A 36 5.451 1.314 3.019 1.00 33.13 H new ATOM 0 HD21 LEU A 36 3.813 0.166 5.411 1.00 1.31 H new ATOM 0 HD22 LEU A 36 3.762 1.894 4.987 1.00 1.31 H new ATOM 0 HD23 LEU A 36 2.253 0.955 5.077 1.00 1.31 H new ATOM 550 N TRP A 37 0.268 2.530 0.474 1.00 54.24 N ATOM 551 CA TRP A 37 -0.421 3.459 -0.463 1.00 63.41 C ATOM 552 C TRP A 37 -1.809 3.858 0.084 1.00 52.10 C ATOM 553 O TRP A 37 -2.237 4.988 -0.083 1.00 22.01 O ATOM 554 CB TRP A 37 -0.608 2.822 -1.877 1.00 51.25 C ATOM 555 CG TRP A 37 0.611 2.736 -2.765 1.00 1.21 C ATOM 556 CD1 TRP A 37 1.919 2.703 -2.393 1.00 55.02 C ATOM 557 CD2 TRP A 37 0.609 2.655 -4.202 1.00 50.52 C ATOM 558 NE1 TRP A 37 2.727 2.614 -3.499 1.00 24.54 N ATOM 559 CE2 TRP A 37 1.949 2.573 -4.618 1.00 12.12 C ATOM 560 CE3 TRP A 37 -0.400 2.629 -5.169 1.00 72.34 C ATOM 561 CZ2 TRP A 37 2.309 2.488 -5.958 1.00 41.23 C ATOM 562 CZ3 TRP A 37 -0.044 2.543 -6.500 1.00 70.12 C ATOM 563 CH2 TRP A 37 1.303 2.470 -6.882 1.00 52.25 C ATOM 0 H TRP A 37 0.476 1.617 0.069 1.00 54.24 H new ATOM 0 HA TRP A 37 0.213 4.341 -0.553 1.00 63.41 H new ATOM 0 HB2 TRP A 37 -1.000 1.814 -1.744 1.00 51.25 H new ATOM 0 HB3 TRP A 37 -1.371 3.393 -2.406 1.00 51.25 H new ATOM 0 HD1 TRP A 37 2.271 2.741 -1.373 1.00 55.02 H new ATOM 0 HE1 TRP A 37 3.746 2.583 -3.486 1.00 24.54 H new ATOM 0 HE3 TRP A 37 -1.440 2.675 -4.880 1.00 72.34 H new ATOM 0 HZ2 TRP A 37 3.345 2.438 -6.257 1.00 41.23 H new ATOM 0 HZ3 TRP A 37 -0.814 2.532 -7.257 1.00 70.12 H new ATOM 0 HH2 TRP A 37 1.551 2.398 -7.931 1.00 52.25 H new ATOM 574 N GLN A 38 -2.495 2.913 0.745 1.00 2.33 N ATOM 575 CA GLN A 38 -3.868 3.120 1.244 1.00 0.45 C ATOM 576 C GLN A 38 -3.899 4.134 2.392 1.00 42.50 C ATOM 577 O GLN A 38 -4.684 5.087 2.357 1.00 54.34 O ATOM 578 CB GLN A 38 -4.507 1.764 1.648 1.00 34.22 C ATOM 579 CG GLN A 38 -4.805 0.862 0.439 1.00 0.11 C ATOM 580 CD GLN A 38 -5.292 -0.545 0.777 1.00 4.21 C ATOM 581 OE1 GLN A 38 -5.936 -0.776 1.798 1.00 30.10 O ATOM 582 NE2 GLN A 38 -5.001 -1.501 -0.095 1.00 60.33 N ATOM 0 H GLN A 38 -2.118 1.987 0.949 1.00 2.33 H new ATOM 0 HA GLN A 38 -4.467 3.543 0.437 1.00 0.45 H new ATOM 0 HB2 GLN A 38 -3.837 1.240 2.330 1.00 34.22 H new ATOM 0 HB3 GLN A 38 -5.432 1.952 2.192 1.00 34.22 H new ATOM 0 HG2 GLN A 38 -5.558 1.350 -0.180 1.00 0.11 H new ATOM 0 HG3 GLN A 38 -3.901 0.780 -0.164 1.00 0.11 H new ATOM 0 HE21 GLN A 38 -4.465 -1.280 -0.934 1.00 60.33 H new ATOM 0 HE22 GLN A 38 -5.313 -2.457 0.073 1.00 60.33 H new ATOM 591 N GLN A 39 -3.008 3.954 3.379 1.00 42.33 N ATOM 592 CA GLN A 39 -2.921 4.858 4.543 1.00 41.25 C ATOM 593 C GLN A 39 -2.363 6.248 4.138 1.00 20.24 C ATOM 594 O GLN A 39 -2.873 7.277 4.600 1.00 61.30 O ATOM 595 CB GLN A 39 -2.081 4.208 5.683 1.00 0.45 C ATOM 596 CG GLN A 39 -0.652 3.783 5.290 1.00 74.12 C ATOM 597 CD GLN A 39 0.138 3.119 6.419 1.00 64.34 C ATOM 598 OE1 GLN A 39 -0.427 2.469 7.300 1.00 21.00 O ATOM 599 NE2 GLN A 39 1.456 3.262 6.396 1.00 41.43 N ATOM 0 H GLN A 39 -2.334 3.189 3.397 1.00 42.33 H new ATOM 0 HA GLN A 39 -3.929 5.018 4.925 1.00 41.25 H new ATOM 0 HB2 GLN A 39 -2.017 4.913 6.512 1.00 0.45 H new ATOM 0 HB3 GLN A 39 -2.615 3.331 6.050 1.00 0.45 H new ATOM 0 HG2 GLN A 39 -0.709 3.094 4.447 1.00 74.12 H new ATOM 0 HG3 GLN A 39 -0.105 4.661 4.947 1.00 74.12 H new ATOM 0 HE21 GLN A 39 1.897 3.806 5.654 1.00 41.43 H new ATOM 0 HE22 GLN A 39 2.029 2.828 7.120 1.00 41.43 H new ATOM 608 N LEU A 40 -1.335 6.261 3.266 1.00 3.11 N ATOM 609 CA LEU A 40 -0.662 7.493 2.799 1.00 53.24 C ATOM 610 C LEU A 40 -1.582 8.372 1.918 1.00 52.00 C ATOM 611 O LEU A 40 -1.707 9.579 2.162 1.00 33.43 O ATOM 612 CB LEU A 40 0.644 7.111 2.037 1.00 74.24 C ATOM 613 CG LEU A 40 1.968 7.054 2.873 1.00 21.41 C ATOM 614 CD1 LEU A 40 2.419 8.459 3.321 1.00 42.35 C ATOM 615 CD2 LEU A 40 1.870 6.097 4.081 1.00 42.14 C ATOM 0 H LEU A 40 -0.944 5.410 2.862 1.00 3.11 H new ATOM 0 HA LEU A 40 -0.412 8.094 3.674 1.00 53.24 H new ATOM 0 HB2 LEU A 40 0.493 6.135 1.576 1.00 74.24 H new ATOM 0 HB3 LEU A 40 0.785 7.828 1.228 1.00 74.24 H new ATOM 0 HG LEU A 40 2.729 6.649 2.206 1.00 21.41 H new ATOM 0 HD11 LEU A 40 3.340 8.379 3.898 1.00 42.35 H new ATOM 0 HD12 LEU A 40 2.593 9.082 2.444 1.00 42.35 H new ATOM 0 HD13 LEU A 40 1.642 8.911 3.938 1.00 42.35 H new ATOM 0 HD21 LEU A 40 2.816 6.098 4.623 1.00 42.14 H new ATOM 0 HD22 LEU A 40 1.071 6.429 4.744 1.00 42.14 H new ATOM 0 HD23 LEU A 40 1.654 5.088 3.729 1.00 42.14 H new ATOM 627 N LEU A 41 -2.207 7.764 0.894 1.00 35.22 N ATOM 628 CA LEU A 41 -3.093 8.492 -0.053 1.00 70.23 C ATOM 629 C LEU A 41 -4.488 8.756 0.560 1.00 33.32 C ATOM 630 O LEU A 41 -5.289 9.489 -0.036 1.00 54.24 O ATOM 631 CB LEU A 41 -3.265 7.708 -1.390 1.00 41.42 C ATOM 632 CG LEU A 41 -1.973 7.312 -2.157 1.00 74.03 C ATOM 633 CD1 LEU A 41 -2.287 6.591 -3.491 1.00 24.14 C ATOM 634 CD2 LEU A 41 -1.057 8.522 -2.374 1.00 12.04 C ATOM 0 H LEU A 41 -2.119 6.768 0.695 1.00 35.22 H new ATOM 0 HA LEU A 41 -2.609 9.447 -0.257 1.00 70.23 H new ATOM 0 HB2 LEU A 41 -3.823 6.796 -1.177 1.00 41.42 H new ATOM 0 HB3 LEU A 41 -3.882 8.310 -2.057 1.00 41.42 H new ATOM 0 HG LEU A 41 -1.436 6.600 -1.530 1.00 74.03 H new ATOM 0 HD11 LEU A 41 -1.355 6.333 -3.993 1.00 24.14 H new ATOM 0 HD12 LEU A 41 -2.854 5.682 -3.289 1.00 24.14 H new ATOM 0 HD13 LEU A 41 -2.874 7.250 -4.131 1.00 24.14 H new ATOM 0 HD21 LEU A 41 -0.163 8.209 -2.913 1.00 12.04 H new ATOM 0 HD22 LEU A 41 -1.585 9.279 -2.955 1.00 12.04 H new ATOM 0 HD23 LEU A 41 -0.771 8.940 -1.409 1.00 12.04 H new ATOM 646 N SER A 42 -4.769 8.117 1.723 1.00 20.12 N ATOM 647 CA SER A 42 -6.061 8.224 2.437 1.00 20.24 C ATOM 648 C SER A 42 -7.209 7.627 1.596 1.00 22.53 C ATOM 649 O SER A 42 -8.319 8.166 1.546 1.00 31.52 O ATOM 650 CB SER A 42 -6.335 9.693 2.870 1.00 50.24 C ATOM 651 OG SER A 42 -5.303 10.177 3.718 1.00 21.51 O ATOM 0 H SER A 42 -4.099 7.509 2.193 1.00 20.12 H new ATOM 0 HA SER A 42 -6.004 7.632 3.351 1.00 20.24 H new ATOM 0 HB2 SER A 42 -6.412 10.327 1.987 1.00 50.24 H new ATOM 0 HB3 SER A 42 -7.292 9.750 3.388 1.00 50.24 H new ATOM 0 HG SER A 42 -5.498 11.103 3.975 1.00 21.51 H new ATOM 657 N THR A 43 -6.922 6.472 0.975 1.00 74.42 N ATOM 658 CA THR A 43 -7.856 5.759 0.090 1.00 15.14 C ATOM 659 C THR A 43 -8.503 4.579 0.828 1.00 0.14 C ATOM 660 O THR A 43 -8.117 4.245 1.963 1.00 71.40 O ATOM 661 CB THR A 43 -7.097 5.233 -1.173 1.00 13.14 C ATOM 662 OG1 THR A 43 -6.084 4.286 -0.784 1.00 63.00 O ATOM 663 CG2 THR A 43 -6.436 6.374 -1.960 1.00 3.04 C ATOM 0 H THR A 43 -6.023 6.001 1.075 1.00 74.42 H new ATOM 0 HA THR A 43 -8.638 6.453 -0.218 1.00 15.14 H new ATOM 0 HB THR A 43 -7.835 4.753 -1.816 1.00 13.14 H new ATOM 0 HG1 THR A 43 -6.466 3.384 -0.775 1.00 63.00 H new ATOM 0 HG21 THR A 43 -5.920 5.965 -2.829 1.00 3.04 H new ATOM 0 HG22 THR A 43 -7.200 7.079 -2.290 1.00 3.04 H new ATOM 0 HG23 THR A 43 -5.719 6.889 -1.321 1.00 3.04 H new ATOM 671 N GLY A 44 -9.501 3.958 0.169 1.00 53.13 N ATOM 672 CA GLY A 44 -10.114 2.734 0.670 1.00 64.52 C ATOM 673 C GLY A 44 -9.216 1.540 0.396 1.00 21.32 C ATOM 674 O GLY A 44 -8.594 0.999 1.311 1.00 0.01 O ATOM 0 H GLY A 44 -9.893 4.292 -0.711 1.00 53.13 H new ATOM 0 HA2 GLY A 44 -10.295 2.823 1.741 1.00 64.52 H new ATOM 0 HA3 GLY A 44 -11.083 2.584 0.195 1.00 64.52 H new ATOM 678 N ASN A 45 -9.118 1.165 -0.887 1.00 43.32 N ATOM 679 CA ASN A 45 -8.251 0.077 -1.359 1.00 33.54 C ATOM 680 C ASN A 45 -7.665 0.458 -2.717 1.00 32.40 C ATOM 681 O ASN A 45 -8.394 0.497 -3.717 1.00 42.11 O ATOM 682 CB ASN A 45 -9.028 -1.274 -1.488 1.00 62.20 C ATOM 683 CG ASN A 45 -9.485 -1.895 -0.162 1.00 2.21 C ATOM 684 OD1 ASN A 45 -10.543 -2.512 -0.094 1.00 4.40 O ATOM 685 ND2 ASN A 45 -8.676 -1.797 0.884 1.00 11.40 N ATOM 0 H ASN A 45 -9.645 1.615 -1.635 1.00 43.32 H new ATOM 0 HA ASN A 45 -7.458 -0.065 -0.625 1.00 33.54 H new ATOM 0 HB2 ASN A 45 -9.904 -1.112 -2.116 1.00 62.20 H new ATOM 0 HB3 ASN A 45 -8.393 -1.992 -2.007 1.00 62.20 H new ATOM 0 HD21 ASN A 45 -8.929 -2.240 1.767 1.00 11.40 H new ATOM 0 HD22 ASN A 45 -7.801 -1.279 0.805 1.00 11.40 H new ATOM 692 N VAL A 46 -6.360 0.781 -2.743 1.00 23.21 N ATOM 693 CA VAL A 46 -5.595 0.843 -3.998 1.00 42.32 C ATOM 694 C VAL A 46 -5.408 -0.589 -4.534 1.00 61.44 C ATOM 695 O VAL A 46 -5.468 -1.556 -3.770 1.00 22.00 O ATOM 696 CB VAL A 46 -4.190 1.533 -3.823 1.00 5.41 C ATOM 697 CG1 VAL A 46 -4.324 2.975 -3.276 1.00 5.20 C ATOM 698 CG2 VAL A 46 -3.249 0.686 -2.942 1.00 21.14 C ATOM 0 H VAL A 46 -5.815 1.003 -1.910 1.00 23.21 H new ATOM 0 HA VAL A 46 -6.159 1.453 -4.703 1.00 42.32 H new ATOM 0 HB VAL A 46 -3.741 1.601 -4.814 1.00 5.41 H new ATOM 0 HG11 VAL A 46 -3.333 3.417 -3.169 1.00 5.20 H new ATOM 0 HG12 VAL A 46 -4.916 3.573 -3.969 1.00 5.20 H new ATOM 0 HG13 VAL A 46 -4.817 2.951 -2.304 1.00 5.20 H new ATOM 0 HG21 VAL A 46 -2.289 1.193 -2.843 1.00 21.14 H new ATOM 0 HG22 VAL A 46 -3.694 0.555 -1.955 1.00 21.14 H new ATOM 0 HG23 VAL A 46 -3.098 -0.290 -3.404 1.00 21.14 H new ATOM 708 N THR A 47 -5.179 -0.710 -5.838 1.00 73.01 N ATOM 709 CA THR A 47 -5.060 -1.998 -6.540 1.00 43.44 C ATOM 710 C THR A 47 -3.771 -2.021 -7.370 1.00 65.32 C ATOM 711 O THR A 47 -3.065 -1.008 -7.452 1.00 75.51 O ATOM 712 CB THR A 47 -6.283 -2.224 -7.469 1.00 32.54 C ATOM 713 OG1 THR A 47 -6.292 -1.255 -8.540 1.00 12.41 O ATOM 714 CG2 THR A 47 -7.613 -2.157 -6.685 1.00 33.43 C ATOM 0 H THR A 47 -5.068 0.095 -6.454 1.00 73.01 H new ATOM 0 HA THR A 47 -5.029 -2.797 -5.799 1.00 43.44 H new ATOM 0 HB THR A 47 -6.191 -3.224 -7.893 1.00 32.54 H new ATOM 0 HG1 THR A 47 -6.144 -0.359 -8.172 1.00 12.41 H new ATOM 0 HG21 THR A 47 -8.447 -2.320 -7.368 1.00 33.43 H new ATOM 0 HG22 THR A 47 -7.620 -2.927 -5.914 1.00 33.43 H new ATOM 0 HG23 THR A 47 -7.712 -1.177 -6.219 1.00 33.43 H new ATOM 722 N ARG A 48 -3.482 -3.184 -7.999 1.00 44.13 N ATOM 723 CA ARG A 48 -2.346 -3.352 -8.932 1.00 34.10 C ATOM 724 C ARG A 48 -2.379 -2.323 -10.094 1.00 73.05 C ATOM 725 O ARG A 48 -1.321 -1.927 -10.598 1.00 4.03 O ATOM 726 CB ARG A 48 -2.296 -4.800 -9.496 1.00 62.33 C ATOM 727 CG ARG A 48 -1.655 -5.860 -8.565 1.00 43.32 C ATOM 728 CD ARG A 48 -1.594 -7.251 -9.244 1.00 52.31 C ATOM 729 NE ARG A 48 -0.575 -8.143 -8.660 1.00 60.02 N ATOM 730 CZ ARG A 48 -0.218 -9.339 -9.168 1.00 75.14 C ATOM 731 NH1 ARG A 48 -0.788 -9.821 -10.272 1.00 61.32 N1+ ATOM 732 NH2 ARG A 48 0.716 -10.050 -8.566 1.00 4.42 N ATOM 0 H ARG A 48 -4.032 -4.034 -7.873 1.00 44.13 H new ATOM 0 HA ARG A 48 -1.439 -3.166 -8.356 1.00 34.10 H new ATOM 0 HB2 ARG A 48 -3.313 -5.115 -9.729 1.00 62.33 H new ATOM 0 HB3 ARG A 48 -1.743 -4.786 -10.435 1.00 62.33 H new ATOM 0 HG2 ARG A 48 -0.649 -5.544 -8.291 1.00 43.32 H new ATOM 0 HG3 ARG A 48 -2.230 -5.930 -7.642 1.00 43.32 H new ATOM 0 HD2 ARG A 48 -2.571 -7.728 -9.167 1.00 52.31 H new ATOM 0 HD3 ARG A 48 -1.386 -7.120 -10.306 1.00 52.31 H new ATOM 0 HE ARG A 48 -0.106 -7.832 -7.809 1.00 60.02 H new ATOM 0 HH11 ARG A 48 -1.510 -9.282 -10.750 1.00 61.32 H new ATOM 0 HH12 ARG A 48 -0.502 -10.729 -10.639 1.00 61.32 H new ATOM 0 HH21 ARG A 48 1.163 -9.694 -7.721 1.00 4.42 H new ATOM 0 HH22 ARG A 48 0.991 -10.956 -8.945 1.00 4.42 H new ATOM 746 N GLU A 49 -3.595 -1.904 -10.490 1.00 22.03 N ATOM 747 CA GLU A 49 -3.819 -0.981 -11.622 1.00 45.22 C ATOM 748 C GLU A 49 -3.901 0.496 -11.163 1.00 23.22 C ATOM 749 O GLU A 49 -3.756 1.408 -11.990 1.00 41.24 O ATOM 750 CB GLU A 49 -5.109 -1.392 -12.379 1.00 62.41 C ATOM 751 CG GLU A 49 -5.400 -0.573 -13.658 1.00 31.43 C ATOM 752 CD GLU A 49 -6.754 -0.886 -14.302 1.00 0.21 C ATOM 753 OE1 GLU A 49 -6.796 -1.343 -15.462 1.00 1.05 O ATOM 754 OE2 GLU A 49 -7.792 -0.653 -13.652 1.00 70.13 O1- ATOM 0 H GLU A 49 -4.457 -2.198 -10.031 1.00 22.03 H new ATOM 0 HA GLU A 49 -2.963 -1.056 -12.293 1.00 45.22 H new ATOM 0 HB2 GLU A 49 -5.035 -2.446 -12.648 1.00 62.41 H new ATOM 0 HB3 GLU A 49 -5.957 -1.295 -11.702 1.00 62.41 H new ATOM 0 HG2 GLU A 49 -5.362 0.489 -13.414 1.00 31.43 H new ATOM 0 HG3 GLU A 49 -4.611 -0.762 -14.386 1.00 31.43 H new ATOM 761 N THR A 50 -4.135 0.736 -9.857 1.00 30.42 N ATOM 762 CA THR A 50 -4.243 2.107 -9.317 1.00 25.33 C ATOM 763 C THR A 50 -2.938 2.921 -9.552 1.00 63.25 C ATOM 764 O THR A 50 -1.825 2.420 -9.352 1.00 33.52 O ATOM 765 CB THR A 50 -4.623 2.091 -7.806 1.00 55.31 C ATOM 766 OG1 THR A 50 -5.909 1.461 -7.632 1.00 31.21 O ATOM 767 CG2 THR A 50 -4.667 3.499 -7.184 1.00 50.50 C ATOM 0 H THR A 50 -4.252 0.002 -9.159 1.00 30.42 H new ATOM 0 HA THR A 50 -5.045 2.605 -9.861 1.00 25.33 H new ATOM 0 HB THR A 50 -3.843 1.528 -7.293 1.00 55.31 H new ATOM 0 HG1 THR A 50 -6.358 1.844 -6.849 1.00 31.21 H new ATOM 0 HG21 THR A 50 -4.937 3.423 -6.131 1.00 50.50 H new ATOM 0 HG22 THR A 50 -3.687 3.968 -7.275 1.00 50.50 H new ATOM 0 HG23 THR A 50 -5.408 4.104 -7.706 1.00 50.50 H new ATOM 775 N ASP A 51 -3.129 4.168 -10.000 1.00 54.25 N ATOM 776 CA ASP A 51 -2.061 5.127 -10.307 1.00 54.15 C ATOM 777 C ASP A 51 -1.840 5.998 -9.060 1.00 2.24 C ATOM 778 O ASP A 51 -2.758 6.721 -8.661 1.00 73.44 O ATOM 779 CB ASP A 51 -2.510 5.982 -11.528 1.00 63.35 C ATOM 780 CG ASP A 51 -1.441 6.952 -12.077 1.00 21.41 C ATOM 781 OD1 ASP A 51 -0.991 6.758 -13.221 1.00 73.24 O ATOM 782 OD2 ASP A 51 -1.068 7.922 -11.388 1.00 14.11 O1- ATOM 0 H ASP A 51 -4.061 4.549 -10.164 1.00 54.25 H new ATOM 0 HA ASP A 51 -1.124 4.630 -10.561 1.00 54.15 H new ATOM 0 HB2 ASP A 51 -2.815 5.310 -12.330 1.00 63.35 H new ATOM 0 HB3 ASP A 51 -3.390 6.559 -11.244 1.00 63.35 H new ATOM 787 N PHE A 52 -0.632 5.911 -8.468 1.00 15.33 N ATOM 788 CA PHE A 52 -0.282 6.556 -7.181 1.00 23.21 C ATOM 789 C PHE A 52 -0.597 8.074 -7.162 1.00 74.55 C ATOM 790 O PHE A 52 -1.292 8.559 -6.258 1.00 35.40 O ATOM 791 CB PHE A 52 1.226 6.315 -6.893 1.00 13.50 C ATOM 792 CG PHE A 52 1.734 6.900 -5.572 1.00 55.14 C ATOM 793 CD1 PHE A 52 2.380 8.138 -5.525 1.00 1.13 C ATOM 794 CD2 PHE A 52 1.573 6.205 -4.377 1.00 14.22 C ATOM 795 CE1 PHE A 52 2.840 8.655 -4.341 1.00 74.22 C ATOM 796 CE2 PHE A 52 2.033 6.726 -3.191 1.00 12.12 C ATOM 797 CZ PHE A 52 2.669 7.951 -3.175 1.00 55.42 C ATOM 0 H PHE A 52 0.141 5.384 -8.874 1.00 15.33 H new ATOM 0 HA PHE A 52 -0.898 6.105 -6.403 1.00 23.21 H new ATOM 0 HB2 PHE A 52 1.413 5.241 -6.893 1.00 13.50 H new ATOM 0 HB3 PHE A 52 1.809 6.741 -7.710 1.00 13.50 H new ATOM 0 HD1 PHE A 52 2.520 8.698 -6.438 1.00 1.13 H new ATOM 0 HD2 PHE A 52 1.080 5.244 -4.382 1.00 14.22 H new ATOM 0 HE1 PHE A 52 3.336 9.614 -4.326 1.00 74.22 H new ATOM 0 HE2 PHE A 52 1.897 6.177 -2.271 1.00 12.12 H new ATOM 0 HZ PHE A 52 3.033 8.357 -2.243 1.00 55.42 H new ATOM 807 N PHE A 53 -0.078 8.794 -8.172 1.00 45.50 N ATOM 808 CA PHE A 53 -0.154 10.264 -8.250 1.00 72.24 C ATOM 809 C PHE A 53 -1.580 10.742 -8.577 1.00 45.11 C ATOM 810 O PHE A 53 -2.065 11.700 -7.967 1.00 52.24 O ATOM 811 CB PHE A 53 0.880 10.815 -9.276 1.00 3.44 C ATOM 812 CG PHE A 53 2.333 10.797 -8.771 1.00 60.41 C ATOM 813 CD1 PHE A 53 2.977 11.974 -8.401 1.00 22.42 C ATOM 814 CD2 PHE A 53 3.050 9.608 -8.659 1.00 24.44 C ATOM 815 CE1 PHE A 53 4.279 11.958 -7.945 1.00 54.35 C ATOM 816 CE2 PHE A 53 4.347 9.598 -8.200 1.00 64.41 C ATOM 817 CZ PHE A 53 4.963 10.770 -7.844 1.00 3.13 C ATOM 0 H PHE A 53 0.409 8.370 -8.962 1.00 45.50 H new ATOM 0 HA PHE A 53 0.099 10.663 -7.268 1.00 72.24 H new ATOM 0 HB2 PHE A 53 0.817 10.227 -10.191 1.00 3.44 H new ATOM 0 HB3 PHE A 53 0.609 11.838 -9.536 1.00 3.44 H new ATOM 0 HD1 PHE A 53 2.450 12.914 -8.472 1.00 22.42 H new ATOM 0 HD2 PHE A 53 2.579 8.677 -8.938 1.00 24.44 H new ATOM 0 HE1 PHE A 53 4.763 12.883 -7.666 1.00 54.35 H new ATOM 0 HE2 PHE A 53 4.882 8.663 -8.120 1.00 64.41 H new ATOM 0 HZ PHE A 53 5.982 10.760 -7.486 1.00 3.13 H new ATOM 827 N GLN A 54 -2.250 10.045 -9.513 1.00 1.01 N ATOM 828 CA GLN A 54 -3.633 10.373 -9.931 1.00 74.21 C ATOM 829 C GLN A 54 -4.634 10.140 -8.774 1.00 71.10 C ATOM 830 O GLN A 54 -5.648 10.836 -8.666 1.00 22.35 O ATOM 831 CB GLN A 54 -4.023 9.531 -11.173 1.00 70.42 C ATOM 832 CG GLN A 54 -5.442 9.792 -11.721 1.00 2.40 C ATOM 833 CD GLN A 54 -5.797 8.970 -12.962 1.00 13.42 C ATOM 834 OE1 GLN A 54 -5.303 7.858 -13.156 1.00 42.14 O ATOM 835 NE2 GLN A 54 -6.685 9.497 -13.792 1.00 41.44 N ATOM 0 H GLN A 54 -1.854 9.242 -10.001 1.00 1.01 H new ATOM 0 HA GLN A 54 -3.674 11.430 -10.195 1.00 74.21 H new ATOM 0 HB2 GLN A 54 -3.302 9.727 -11.967 1.00 70.42 H new ATOM 0 HB3 GLN A 54 -3.937 8.475 -10.918 1.00 70.42 H new ATOM 0 HG2 GLN A 54 -6.167 9.576 -10.937 1.00 2.40 H new ATOM 0 HG3 GLN A 54 -5.537 10.851 -11.961 1.00 2.40 H new ATOM 0 HE21 GLN A 54 -7.075 10.420 -13.603 1.00 41.44 H new ATOM 0 HE22 GLN A 54 -6.979 8.979 -14.620 1.00 41.44 H new ATOM 844 N GLN A 55 -4.290 9.194 -7.882 1.00 65.50 N ATOM 845 CA GLN A 55 -5.137 8.790 -6.739 1.00 4.31 C ATOM 846 C GLN A 55 -4.952 9.749 -5.522 1.00 22.01 C ATOM 847 O GLN A 55 -5.387 9.451 -4.404 1.00 34.43 O ATOM 848 CB GLN A 55 -4.789 7.315 -6.371 1.00 23.10 C ATOM 849 CG GLN A 55 -5.803 6.583 -5.467 1.00 62.41 C ATOM 850 CD GLN A 55 -7.184 6.380 -6.107 1.00 45.42 C ATOM 851 OE1 GLN A 55 -7.317 6.259 -7.326 1.00 53.43 O ATOM 852 NE2 GLN A 55 -8.223 6.335 -5.287 1.00 21.41 N ATOM 0 H GLN A 55 -3.409 8.682 -7.932 1.00 65.50 H new ATOM 0 HA GLN A 55 -6.188 8.857 -7.018 1.00 4.31 H new ATOM 0 HB2 GLN A 55 -4.681 6.747 -7.295 1.00 23.10 H new ATOM 0 HB3 GLN A 55 -3.818 7.305 -5.876 1.00 23.10 H new ATOM 0 HG2 GLN A 55 -5.394 5.610 -5.195 1.00 62.41 H new ATOM 0 HG3 GLN A 55 -5.923 7.148 -4.543 1.00 62.41 H new ATOM 0 HE21 GLN A 55 -8.084 6.438 -4.282 1.00 21.41 H new ATOM 0 HE22 GLN A 55 -9.162 6.197 -5.661 1.00 21.41 H new ATOM 861 N GLY A 56 -4.318 10.914 -5.752 1.00 32.24 N ATOM 862 CA GLY A 56 -4.150 11.944 -4.717 1.00 41.52 C ATOM 863 C GLY A 56 -2.761 11.936 -4.099 1.00 33.41 C ATOM 864 O GLY A 56 -2.578 12.441 -2.987 1.00 14.03 O ATOM 0 H GLY A 56 -3.912 11.164 -6.654 1.00 32.24 H new ATOM 0 HA2 GLY A 56 -4.344 12.925 -5.152 1.00 41.52 H new ATOM 0 HA3 GLY A 56 -4.892 11.790 -3.934 1.00 41.52 H new ATOM 868 N GLY A 57 -1.786 11.335 -4.810 1.00 3.33 N ATOM 869 CA GLY A 57 -0.380 11.362 -4.402 1.00 61.32 C ATOM 870 C GLY A 57 0.384 12.458 -5.126 1.00 54.21 C ATOM 871 O GLY A 57 0.069 12.777 -6.269 1.00 41.51 O ATOM 0 H GLY A 57 -1.956 10.823 -5.676 1.00 3.33 H new ATOM 0 HA2 GLY A 57 -0.314 11.520 -3.326 1.00 61.32 H new ATOM 0 HA3 GLY A 57 0.080 10.396 -4.611 1.00 61.32 H new ATOM 875 N ASP A 58 1.367 13.054 -4.447 1.00 1.54 N ATOM 876 CA ASP A 58 2.326 14.016 -5.050 1.00 52.00 C ATOM 877 C ASP A 58 3.751 13.507 -4.842 1.00 42.45 C ATOM 878 O ASP A 58 3.946 12.481 -4.192 1.00 2.52 O ATOM 879 CB ASP A 58 2.151 15.429 -4.438 1.00 33.24 C ATOM 880 CG ASP A 58 0.823 16.085 -4.847 1.00 13.43 C ATOM 881 OD1 ASP A 58 -0.188 15.906 -4.143 1.00 33.43 O ATOM 882 OD2 ASP A 58 0.781 16.753 -5.896 1.00 24.25 O1- ATOM 0 H ASP A 58 1.531 12.889 -3.454 1.00 1.54 H new ATOM 0 HA ASP A 58 2.127 14.094 -6.119 1.00 52.00 H new ATOM 0 HB2 ASP A 58 2.199 15.360 -3.351 1.00 33.24 H new ATOM 0 HB3 ASP A 58 2.979 16.064 -4.754 1.00 33.24 H new ATOM 887 N SER A 59 4.745 14.224 -5.412 1.00 60.21 N ATOM 888 CA SER A 59 6.179 13.847 -5.327 1.00 54.11 C ATOM 889 C SER A 59 6.705 13.915 -3.880 1.00 51.42 C ATOM 890 O SER A 59 7.622 13.175 -3.513 1.00 32.40 O ATOM 891 CB SER A 59 7.023 14.745 -6.261 1.00 62.22 C ATOM 892 OG SER A 59 6.850 16.120 -5.963 1.00 1.02 O ATOM 0 H SER A 59 4.579 15.079 -5.943 1.00 60.21 H new ATOM 0 HA SER A 59 6.271 12.811 -5.654 1.00 54.11 H new ATOM 0 HB2 SER A 59 8.076 14.482 -6.165 1.00 62.22 H new ATOM 0 HB3 SER A 59 6.741 14.559 -7.297 1.00 62.22 H new ATOM 0 HG SER A 59 7.399 16.658 -6.571 1.00 1.02 H new ATOM 898 N LEU A 60 6.091 14.790 -3.068 1.00 4.34 N ATOM 899 CA LEU A 60 6.408 14.934 -1.643 1.00 53.11 C ATOM 900 C LEU A 60 5.906 13.686 -0.884 1.00 0.24 C ATOM 901 O LEU A 60 6.641 13.103 -0.077 1.00 11.31 O ATOM 902 CB LEU A 60 5.778 16.264 -1.102 1.00 71.23 C ATOM 903 CG LEU A 60 6.282 16.814 0.286 1.00 73.24 C ATOM 904 CD1 LEU A 60 5.675 16.067 1.483 1.00 73.34 C ATOM 905 CD2 LEU A 60 7.828 16.821 0.359 1.00 2.34 C ATOM 0 H LEU A 60 5.356 15.421 -3.387 1.00 4.34 H new ATOM 0 HA LEU A 60 7.485 15.000 -1.489 1.00 53.11 H new ATOM 0 HB2 LEU A 60 5.946 17.040 -1.849 1.00 71.23 H new ATOM 0 HB3 LEU A 60 4.700 16.118 -1.031 1.00 71.23 H new ATOM 0 HG LEU A 60 5.930 17.843 0.353 1.00 73.24 H new ATOM 0 HD11 LEU A 60 6.060 16.491 2.410 1.00 73.34 H new ATOM 0 HD12 LEU A 60 4.590 16.167 1.462 1.00 73.34 H new ATOM 0 HD13 LEU A 60 5.944 15.012 1.428 1.00 73.34 H new ATOM 0 HD21 LEU A 60 8.145 17.206 1.328 1.00 2.34 H new ATOM 0 HD22 LEU A 60 8.203 15.805 0.231 1.00 2.34 H new ATOM 0 HD23 LEU A 60 8.227 17.457 -0.431 1.00 2.34 H new ATOM 917 N LEU A 61 4.653 13.282 -1.177 1.00 23.13 N ATOM 918 CA LEU A 61 4.039 12.064 -0.614 1.00 75.35 C ATOM 919 C LEU A 61 4.796 10.814 -1.127 1.00 3.34 C ATOM 920 O LEU A 61 4.900 9.819 -0.422 1.00 4.34 O ATOM 921 CB LEU A 61 2.515 12.025 -0.980 1.00 22.23 C ATOM 922 CG LEU A 61 1.574 11.170 -0.051 1.00 3.41 C ATOM 923 CD1 LEU A 61 0.089 11.554 -0.223 1.00 30.44 C ATOM 924 CD2 LEU A 61 1.751 9.658 -0.273 1.00 32.52 C ATOM 0 H LEU A 61 4.039 13.792 -1.811 1.00 23.13 H new ATOM 0 HA LEU A 61 4.116 12.072 0.473 1.00 75.35 H new ATOM 0 HB2 LEU A 61 2.143 13.049 -0.987 1.00 22.23 H new ATOM 0 HB3 LEU A 61 2.421 11.645 -1.997 1.00 22.23 H new ATOM 0 HG LEU A 61 1.875 11.401 0.971 1.00 3.41 H new ATOM 0 HD11 LEU A 61 -0.524 10.940 0.436 1.00 30.44 H new ATOM 0 HD12 LEU A 61 -0.047 12.605 0.030 1.00 30.44 H new ATOM 0 HD13 LEU A 61 -0.212 11.388 -1.257 1.00 30.44 H new ATOM 0 HD21 LEU A 61 1.081 9.112 0.391 1.00 32.52 H new ATOM 0 HD22 LEU A 61 1.516 9.412 -1.309 1.00 32.52 H new ATOM 0 HD23 LEU A 61 2.782 9.377 -0.059 1.00 32.52 H new ATOM 936 N ALA A 62 5.344 10.913 -2.352 1.00 33.11 N ATOM 937 CA ALA A 62 6.109 9.836 -2.991 1.00 42.11 C ATOM 938 C ALA A 62 7.431 9.583 -2.255 1.00 72.13 C ATOM 939 O ALA A 62 7.823 8.428 -2.062 1.00 22.43 O ATOM 940 CB ALA A 62 6.349 10.168 -4.470 1.00 71.54 C ATOM 0 H ALA A 62 5.265 11.751 -2.928 1.00 33.11 H new ATOM 0 HA ALA A 62 5.527 8.916 -2.934 1.00 42.11 H new ATOM 0 HB1 ALA A 62 6.917 9.363 -4.936 1.00 71.54 H new ATOM 0 HB2 ALA A 62 5.391 10.277 -4.978 1.00 71.54 H new ATOM 0 HB3 ALA A 62 6.909 11.100 -4.547 1.00 71.54 H new ATOM 946 N THR A 63 8.094 10.682 -1.839 1.00 51.40 N ATOM 947 CA THR A 63 9.314 10.636 -1.021 1.00 42.43 C ATOM 948 C THR A 63 9.027 9.939 0.330 1.00 34.11 C ATOM 949 O THR A 63 9.804 9.084 0.774 1.00 41.22 O ATOM 950 CB THR A 63 9.873 12.082 -0.785 1.00 51.23 C ATOM 951 OG1 THR A 63 10.107 12.715 -2.053 1.00 2.45 O ATOM 952 CG2 THR A 63 11.183 12.092 0.029 1.00 61.44 C ATOM 0 H THR A 63 7.792 11.630 -2.065 1.00 51.40 H new ATOM 0 HA THR A 63 10.069 10.060 -1.556 1.00 42.43 H new ATOM 0 HB THR A 63 9.124 12.624 -0.208 1.00 51.23 H new ATOM 0 HG1 THR A 63 9.249 12.909 -2.485 1.00 2.45 H new ATOM 0 HG21 THR A 63 11.522 13.120 0.160 1.00 61.44 H new ATOM 0 HG22 THR A 63 11.008 11.640 1.005 1.00 61.44 H new ATOM 0 HG23 THR A 63 11.946 11.524 -0.503 1.00 61.44 H new ATOM 960 N ARG A 64 7.880 10.302 0.948 1.00 32.53 N ATOM 961 CA ARG A 64 7.413 9.713 2.217 1.00 54.11 C ATOM 962 C ARG A 64 7.169 8.201 2.063 1.00 75.34 C ATOM 963 O ARG A 64 7.694 7.411 2.842 1.00 4.55 O ATOM 964 CB ARG A 64 6.101 10.401 2.694 1.00 3.03 C ATOM 965 CG ARG A 64 6.227 11.903 3.036 1.00 44.35 C ATOM 966 CD ARG A 64 4.891 12.504 3.516 1.00 12.02 C ATOM 967 NE ARG A 64 5.016 13.919 3.916 1.00 13.42 N ATOM 968 CZ ARG A 64 4.003 14.708 4.317 1.00 34.45 C ATOM 969 NH1 ARG A 64 2.756 14.247 4.384 1.00 52.03 N1+ ATOM 970 NH2 ARG A 64 4.243 15.965 4.654 1.00 4.03 N ATOM 0 H ARG A 64 7.252 11.015 0.576 1.00 32.53 H new ATOM 0 HA ARG A 64 8.193 9.873 2.962 1.00 54.11 H new ATOM 0 HB2 ARG A 64 5.346 10.285 1.916 1.00 3.03 H new ATOM 0 HB3 ARG A 64 5.734 9.875 3.575 1.00 3.03 H new ATOM 0 HG2 ARG A 64 6.982 12.036 3.811 1.00 44.35 H new ATOM 0 HG3 ARG A 64 6.573 12.446 2.157 1.00 44.35 H new ATOM 0 HD2 ARG A 64 4.152 12.419 2.719 1.00 12.02 H new ATOM 0 HD3 ARG A 64 4.518 11.923 4.360 1.00 12.02 H new ATOM 0 HE ARG A 64 5.948 14.333 3.886 1.00 13.42 H new ATOM 0 HH11 ARG A 64 2.555 13.280 4.129 1.00 52.03 H new ATOM 0 HH12 ARG A 64 2.001 14.861 4.691 1.00 52.03 H new ATOM 0 HH21 ARG A 64 5.193 16.332 4.609 1.00 4.03 H new ATOM 0 HH22 ARG A 64 3.478 16.566 4.959 1.00 4.03 H new ATOM 984 N LEU A 65 6.401 7.834 1.014 1.00 23.21 N ATOM 985 CA LEU A 65 5.923 6.457 0.764 1.00 72.34 C ATOM 986 C LEU A 65 7.102 5.493 0.617 1.00 54.43 C ATOM 987 O LEU A 65 7.114 4.406 1.204 1.00 25.32 O ATOM 988 CB LEU A 65 5.019 6.450 -0.513 1.00 22.14 C ATOM 989 CG LEU A 65 4.265 5.119 -0.887 1.00 24.14 C ATOM 990 CD1 LEU A 65 5.158 4.078 -1.606 1.00 70.21 C ATOM 991 CD2 LEU A 65 3.578 4.510 0.350 1.00 24.43 C ATOM 0 H LEU A 65 6.091 8.498 0.305 1.00 23.21 H new ATOM 0 HA LEU A 65 5.332 6.117 1.615 1.00 72.34 H new ATOM 0 HB2 LEU A 65 4.271 7.234 -0.395 1.00 22.14 H new ATOM 0 HB3 LEU A 65 5.642 6.729 -1.363 1.00 22.14 H new ATOM 0 HG LEU A 65 3.499 5.398 -1.611 1.00 24.14 H new ATOM 0 HD11 LEU A 65 4.570 3.188 -1.832 1.00 70.21 H new ATOM 0 HD12 LEU A 65 5.540 4.505 -2.533 1.00 70.21 H new ATOM 0 HD13 LEU A 65 5.993 3.807 -0.960 1.00 70.21 H new ATOM 0 HD21 LEU A 65 3.064 3.592 0.066 1.00 24.43 H new ATOM 0 HD22 LEU A 65 4.327 4.286 1.109 1.00 24.43 H new ATOM 0 HD23 LEU A 65 2.856 5.221 0.752 1.00 24.43 H new ATOM 1003 N THR A 66 8.080 5.908 -0.188 1.00 13.30 N ATOM 1004 CA THR A 66 9.293 5.131 -0.426 1.00 12.21 C ATOM 1005 C THR A 66 10.123 5.008 0.867 1.00 63.33 C ATOM 1006 O THR A 66 10.820 4.015 1.069 1.00 13.30 O ATOM 1007 CB THR A 66 10.116 5.771 -1.576 1.00 64.34 C ATOM 1008 OG1 THR A 66 10.422 7.142 -1.266 1.00 64.20 O ATOM 1009 CG2 THR A 66 9.344 5.694 -2.909 1.00 73.01 C ATOM 0 H THR A 66 8.052 6.794 -0.693 1.00 13.30 H new ATOM 0 HA THR A 66 9.015 4.122 -0.731 1.00 12.21 H new ATOM 0 HB THR A 66 11.046 5.213 -1.681 1.00 64.34 H new ATOM 0 HG1 THR A 66 9.649 7.706 -1.478 1.00 64.20 H new ATOM 0 HG21 THR A 66 9.939 6.148 -3.701 1.00 73.01 H new ATOM 0 HG22 THR A 66 9.147 4.651 -3.156 1.00 73.01 H new ATOM 0 HG23 THR A 66 8.399 6.229 -2.813 1.00 73.01 H new ATOM 1017 N GLY A 67 10.016 6.035 1.724 1.00 33.30 N ATOM 1018 CA GLY A 67 10.537 5.995 3.088 1.00 10.21 C ATOM 1019 C GLY A 67 9.899 4.892 3.942 1.00 3.13 C ATOM 1020 O GLY A 67 10.604 4.234 4.714 1.00 60.41 O ATOM 0 H GLY A 67 9.563 6.917 1.484 1.00 33.30 H new ATOM 0 HA2 GLY A 67 11.616 5.843 3.055 1.00 10.21 H new ATOM 0 HA3 GLY A 67 10.366 6.960 3.565 1.00 10.21 H new ATOM 1024 N GLN A 68 8.560 4.687 3.799 1.00 64.34 N ATOM 1025 CA GLN A 68 7.834 3.581 4.477 1.00 53.45 C ATOM 1026 C GLN A 68 8.350 2.210 3.992 1.00 62.14 C ATOM 1027 O GLN A 68 8.396 1.252 4.767 1.00 45.22 O ATOM 1028 CB GLN A 68 6.281 3.683 4.279 1.00 60.11 C ATOM 1029 CG GLN A 68 5.546 4.661 5.227 1.00 51.01 C ATOM 1030 CD GLN A 68 5.863 6.133 4.968 1.00 4.24 C ATOM 1031 OE1 GLN A 68 5.174 6.804 4.207 1.00 22.22 O ATOM 1032 NE2 GLN A 68 6.912 6.644 5.588 1.00 65.31 N ATOM 0 H GLN A 68 7.963 5.276 3.219 1.00 64.34 H new ATOM 0 HA GLN A 68 8.033 3.676 5.544 1.00 53.45 H new ATOM 0 HB2 GLN A 68 6.084 3.986 3.251 1.00 60.11 H new ATOM 0 HB3 GLN A 68 5.851 2.690 4.407 1.00 60.11 H new ATOM 0 HG2 GLN A 68 4.471 4.508 5.128 1.00 51.01 H new ATOM 0 HG3 GLN A 68 5.809 4.419 6.257 1.00 51.01 H new ATOM 0 HE21 GLN A 68 7.467 6.062 6.216 1.00 65.31 H new ATOM 0 HE22 GLN A 68 7.167 7.620 5.439 1.00 65.31 H new ATOM 1041 N LEU A 69 8.738 2.143 2.707 1.00 1.33 N ATOM 1042 CA LEU A 69 9.329 0.932 2.106 1.00 1.03 C ATOM 1043 C LEU A 69 10.735 0.664 2.672 1.00 4.23 C ATOM 1044 O LEU A 69 11.119 -0.487 2.836 1.00 74.44 O ATOM 1045 CB LEU A 69 9.371 1.066 0.565 1.00 24.03 C ATOM 1046 CG LEU A 69 7.976 1.190 -0.120 1.00 51.33 C ATOM 1047 CD1 LEU A 69 8.113 1.558 -1.600 1.00 34.13 C ATOM 1048 CD2 LEU A 69 7.155 -0.104 0.056 1.00 45.31 C ATOM 0 H LEU A 69 8.652 2.924 2.056 1.00 1.33 H new ATOM 0 HA LEU A 69 8.701 0.079 2.363 1.00 1.03 H new ATOM 0 HB2 LEU A 69 9.966 1.942 0.307 1.00 24.03 H new ATOM 0 HB3 LEU A 69 9.886 0.198 0.153 1.00 24.03 H new ATOM 0 HG LEU A 69 7.437 1.999 0.373 1.00 51.33 H new ATOM 0 HD11 LEU A 69 7.123 1.637 -2.049 1.00 34.13 H new ATOM 0 HD12 LEU A 69 8.630 2.513 -1.691 1.00 34.13 H new ATOM 0 HD13 LEU A 69 8.684 0.786 -2.115 1.00 34.13 H new ATOM 0 HD21 LEU A 69 6.187 0.010 -0.431 1.00 45.31 H new ATOM 0 HD22 LEU A 69 7.691 -0.939 -0.394 1.00 45.31 H new ATOM 0 HD23 LEU A 69 7.006 -0.299 1.118 1.00 45.31 H new ATOM 1060 N HIS A 70 11.485 1.753 2.981 1.00 74.05 N ATOM 1061 CA HIS A 70 12.845 1.670 3.581 1.00 35.14 C ATOM 1062 C HIS A 70 12.792 1.033 4.979 1.00 54.13 C ATOM 1063 O HIS A 70 13.753 0.387 5.415 1.00 71.21 O ATOM 1064 CB HIS A 70 13.499 3.071 3.686 1.00 55.13 C ATOM 1065 CG HIS A 70 13.699 3.789 2.389 1.00 1.41 C ATOM 1066 ND1 HIS A 70 13.761 5.156 2.298 1.00 15.33 N ATOM 1067 CD2 HIS A 70 13.879 3.326 1.140 1.00 4.13 C ATOM 1068 CE1 HIS A 70 13.970 5.503 1.050 1.00 34.32 C ATOM 1069 NE2 HIS A 70 14.052 4.411 0.323 1.00 61.42 N ATOM 0 H HIS A 70 11.167 2.709 2.823 1.00 74.05 H new ATOM 0 HA HIS A 70 13.448 1.045 2.923 1.00 35.14 H new ATOM 0 HB2 HIS A 70 12.881 3.693 4.334 1.00 55.13 H new ATOM 0 HB3 HIS A 70 14.467 2.965 4.175 1.00 55.13 H new ATOM 0 HD1 HIS A 70 13.660 5.803 3.080 1.00 15.33 H new ATOM 0 HD2 HIS A 70 13.886 2.289 0.837 1.00 4.13 H new ATOM 0 HE1 HIS A 70 14.059 6.515 0.682 1.00 34.32 H new ATOM 1078 N GLN A 71 11.654 1.244 5.665 1.00 51.42 N ATOM 1079 CA GLN A 71 11.372 0.647 6.987 1.00 45.22 C ATOM 1080 C GLN A 71 11.209 -0.876 6.849 1.00 10.23 C ATOM 1081 O GLN A 71 11.615 -1.644 7.725 1.00 1.43 O ATOM 1082 CB GLN A 71 10.081 1.257 7.583 1.00 34.14 C ATOM 1083 CG GLN A 71 10.024 2.792 7.530 1.00 42.30 C ATOM 1084 CD GLN A 71 8.717 3.395 8.057 1.00 63.32 C ATOM 1085 OE1 GLN A 71 7.595 2.699 7.862 1.00 55.01 O flip ATOM 1086 NE2 GLN A 71 8.708 4.499 8.594 1.00 73.24 N flip ATOM 0 H GLN A 71 10.899 1.836 5.318 1.00 51.42 H new ATOM 0 HA GLN A 71 12.207 0.861 7.654 1.00 45.22 H new ATOM 0 HB2 GLN A 71 9.222 0.854 7.047 1.00 34.14 H new ATOM 0 HB3 GLN A 71 9.987 0.937 8.621 1.00 34.14 H new ATOM 0 HG2 GLN A 71 10.855 3.195 8.109 1.00 42.30 H new ATOM 0 HG3 GLN A 71 10.169 3.114 6.499 1.00 42.30 H new ATOM 0 HE21 GLN A 71 9.582 5.007 8.730 1.00 73.24 H new ATOM 0 HE22 GLN A 71 7.827 4.908 8.905 1.00 73.24 H new ATOM 1095 N ALA A 72 10.604 -1.293 5.718 1.00 23.20 N ATOM 1096 CA ALA A 72 10.436 -2.709 5.351 1.00 10.14 C ATOM 1097 C ALA A 72 11.746 -3.304 4.786 1.00 11.15 C ATOM 1098 O ALA A 72 11.776 -4.473 4.419 1.00 32.53 O ATOM 1099 CB ALA A 72 9.291 -2.845 4.325 1.00 20.04 C ATOM 0 H ALA A 72 10.216 -0.648 5.029 1.00 23.20 H new ATOM 0 HA ALA A 72 10.183 -3.271 6.250 1.00 10.14 H new ATOM 0 HB1 ALA A 72 9.168 -3.894 4.054 1.00 20.04 H new ATOM 0 HB2 ALA A 72 8.365 -2.472 4.762 1.00 20.04 H new ATOM 0 HB3 ALA A 72 9.531 -2.266 3.433 1.00 20.04 H new ATOM 1105 N GLY A 73 12.813 -2.484 4.715 1.00 2.24 N ATOM 1106 CA GLY A 73 14.115 -2.924 4.204 1.00 61.24 C ATOM 1107 C GLY A 73 14.151 -3.028 2.692 1.00 11.31 C ATOM 1108 O GLY A 73 14.931 -3.803 2.136 1.00 43.42 O ATOM 0 H GLY A 73 12.792 -1.507 5.009 1.00 2.24 H new ATOM 0 HA2 GLY A 73 14.884 -2.225 4.533 1.00 61.24 H new ATOM 0 HA3 GLY A 73 14.360 -3.894 4.636 1.00 61.24 H new ATOM 1112 N TYR A 74 13.284 -2.252 2.026 1.00 21.33 N ATOM 1113 CA TYR A 74 13.253 -2.130 0.562 1.00 62.10 C ATOM 1114 C TYR A 74 13.645 -0.712 0.161 1.00 51.04 C ATOM 1115 O TYR A 74 13.038 0.259 0.612 1.00 43.51 O ATOM 1116 CB TYR A 74 11.846 -2.485 0.011 1.00 12.33 C ATOM 1117 CG TYR A 74 11.513 -3.977 0.137 1.00 53.31 C ATOM 1118 CD1 TYR A 74 11.990 -4.896 -0.806 1.00 12.54 C ATOM 1119 CD2 TYR A 74 10.760 -4.470 1.206 1.00 53.10 C ATOM 1120 CE1 TYR A 74 11.725 -6.242 -0.681 1.00 52.55 C ATOM 1121 CE2 TYR A 74 10.489 -5.816 1.330 1.00 32.41 C ATOM 1122 CZ TYR A 74 10.978 -6.697 0.388 1.00 71.23 C ATOM 1123 OH TYR A 74 10.730 -8.042 0.518 1.00 34.40 O ATOM 0 H TYR A 74 12.577 -1.685 2.494 1.00 21.33 H new ATOM 0 HA TYR A 74 13.967 -2.832 0.132 1.00 62.10 H new ATOM 0 HB2 TYR A 74 11.095 -1.904 0.546 1.00 12.33 H new ATOM 0 HB3 TYR A 74 11.788 -2.192 -1.037 1.00 12.33 H new ATOM 0 HD1 TYR A 74 12.574 -4.544 -1.643 1.00 12.54 H new ATOM 0 HD2 TYR A 74 10.383 -3.783 1.949 1.00 53.10 H new ATOM 0 HE1 TYR A 74 12.100 -6.939 -1.416 1.00 52.55 H new ATOM 0 HE2 TYR A 74 9.898 -6.178 2.158 1.00 32.41 H new ATOM 0 HH TYR A 74 10.192 -8.199 1.322 1.00 34.40 H new ATOM 1133 N GLU A 75 14.660 -0.599 -0.706 1.00 30.25 N ATOM 1134 CA GLU A 75 15.148 0.683 -1.201 1.00 41.40 C ATOM 1135 C GLU A 75 14.219 1.140 -2.350 1.00 12.03 C ATOM 1136 O GLU A 75 13.872 0.346 -3.234 1.00 11.22 O ATOM 1137 CB GLU A 75 16.644 0.556 -1.649 1.00 4.53 C ATOM 1138 CG GLU A 75 17.501 1.843 -1.501 1.00 64.50 C ATOM 1139 CD GLU A 75 16.936 3.079 -2.228 1.00 52.24 C ATOM 1140 OE1 GLU A 75 17.179 3.237 -3.440 1.00 24.20 O ATOM 1141 OE2 GLU A 75 16.243 3.894 -1.588 1.00 40.51 O1- ATOM 0 H GLU A 75 15.164 -1.402 -1.082 1.00 30.25 H new ATOM 0 HA GLU A 75 15.126 1.439 -0.416 1.00 41.40 H new ATOM 0 HB2 GLU A 75 17.112 -0.239 -1.069 1.00 4.53 H new ATOM 0 HB3 GLU A 75 16.667 0.244 -2.693 1.00 4.53 H new ATOM 0 HG2 GLU A 75 17.602 2.076 -0.441 1.00 64.50 H new ATOM 0 HG3 GLU A 75 18.503 1.642 -1.880 1.00 64.50 H new ATOM 1148 N ALA A 76 13.811 2.409 -2.301 1.00 70.33 N ATOM 1149 CA ALA A 76 12.887 3.013 -3.263 1.00 75.30 C ATOM 1150 C ALA A 76 13.090 4.536 -3.296 1.00 43.33 C ATOM 1151 O ALA A 76 13.471 5.137 -2.288 1.00 71.03 O ATOM 1152 CB ALA A 76 11.444 2.654 -2.896 1.00 20.55 C ATOM 0 H ALA A 76 14.119 3.059 -1.578 1.00 70.33 H new ATOM 0 HA ALA A 76 13.091 2.621 -4.259 1.00 75.30 H new ATOM 0 HB1 ALA A 76 10.762 3.107 -3.616 1.00 20.55 H new ATOM 0 HB2 ALA A 76 11.323 1.571 -2.913 1.00 20.55 H new ATOM 0 HB3 ALA A 76 11.219 3.029 -1.898 1.00 20.55 H new ATOM 1158 N GLN A 77 12.831 5.154 -4.454 1.00 34.23 N ATOM 1159 CA GLN A 77 12.903 6.617 -4.639 1.00 51.31 C ATOM 1160 C GLN A 77 11.590 7.109 -5.254 1.00 12.24 C ATOM 1161 O GLN A 77 10.881 6.334 -5.914 1.00 53.11 O ATOM 1162 CB GLN A 77 14.103 6.996 -5.562 1.00 13.23 C ATOM 1163 CG GLN A 77 15.489 6.543 -5.044 1.00 44.22 C ATOM 1164 CD GLN A 77 15.881 7.174 -3.700 1.00 14.22 C ATOM 1165 OE1 GLN A 77 15.496 8.304 -3.385 1.00 54.35 O ATOM 1166 NE2 GLN A 77 16.625 6.446 -2.884 1.00 65.53 N ATOM 0 H GLN A 77 12.562 4.652 -5.300 1.00 34.23 H new ATOM 0 HA GLN A 77 13.056 7.093 -3.671 1.00 51.31 H new ATOM 0 HB2 GLN A 77 13.938 6.558 -6.547 1.00 13.23 H new ATOM 0 HB3 GLN A 77 14.115 8.078 -5.692 1.00 13.23 H new ATOM 0 HG2 GLN A 77 15.492 5.458 -4.941 1.00 44.22 H new ATOM 0 HG3 GLN A 77 16.245 6.794 -5.788 1.00 44.22 H new ATOM 0 HE21 GLN A 77 16.931 5.515 -3.167 1.00 65.53 H new ATOM 0 HE22 GLN A 77 16.893 6.816 -1.972 1.00 65.53 H new ATOM 1175 N LEU A 78 11.259 8.394 -5.018 1.00 44.24 N ATOM 1176 CA LEU A 78 10.106 9.069 -5.671 1.00 21.22 C ATOM 1177 C LEU A 78 10.265 9.039 -7.210 1.00 43.43 C ATOM 1178 O LEU A 78 9.272 9.086 -7.949 1.00 41.43 O ATOM 1179 CB LEU A 78 9.930 10.539 -5.169 1.00 14.23 C ATOM 1180 CG LEU A 78 11.013 11.592 -5.605 1.00 15.05 C ATOM 1181 CD1 LEU A 78 10.528 13.029 -5.341 1.00 34.43 C ATOM 1182 CD2 LEU A 78 12.376 11.350 -4.905 1.00 45.24 C ATOM 0 H LEU A 78 11.775 8.994 -4.375 1.00 44.24 H new ATOM 0 HA LEU A 78 9.206 8.520 -5.395 1.00 21.22 H new ATOM 0 HB2 LEU A 78 8.958 10.896 -5.510 1.00 14.23 H new ATOM 0 HB3 LEU A 78 9.899 10.520 -4.080 1.00 14.23 H new ATOM 0 HG LEU A 78 11.162 11.464 -6.677 1.00 15.05 H new ATOM 0 HD11 LEU A 78 11.297 13.736 -5.652 1.00 34.43 H new ATOM 0 HD12 LEU A 78 9.615 13.214 -5.907 1.00 34.43 H new ATOM 0 HD13 LEU A 78 10.328 13.156 -4.277 1.00 34.43 H new ATOM 0 HD21 LEU A 78 13.093 12.101 -5.236 1.00 45.24 H new ATOM 0 HD22 LEU A 78 12.248 11.422 -3.825 1.00 45.24 H new ATOM 0 HD23 LEU A 78 12.745 10.357 -5.161 1.00 45.24 H new ATOM 1194 N SER A 79 11.544 8.953 -7.650 1.00 25.13 N ATOM 1195 CA SER A 79 11.944 8.750 -9.048 1.00 0.45 C ATOM 1196 C SER A 79 11.258 7.514 -9.661 1.00 13.22 C ATOM 1197 O SER A 79 10.765 7.564 -10.796 1.00 11.33 O ATOM 1198 CB SER A 79 13.484 8.605 -9.111 1.00 20.11 C ATOM 1199 OG SER A 79 14.117 9.684 -8.438 1.00 63.51 O ATOM 0 H SER A 79 12.341 9.026 -7.018 1.00 25.13 H new ATOM 0 HA SER A 79 11.628 9.613 -9.633 1.00 0.45 H new ATOM 0 HB2 SER A 79 13.784 7.660 -8.657 1.00 20.11 H new ATOM 0 HB3 SER A 79 13.810 8.577 -10.151 1.00 20.11 H new ATOM 0 HG SER A 79 15.090 9.574 -8.487 1.00 63.51 H new ATOM 1205 N ASP A 80 11.224 6.412 -8.881 1.00 1.33 N ATOM 1206 CA ASP A 80 10.588 5.149 -9.294 1.00 30.24 C ATOM 1207 C ASP A 80 9.066 5.303 -9.369 1.00 73.44 C ATOM 1208 O ASP A 80 8.460 4.799 -10.296 1.00 53.41 O ATOM 1209 CB ASP A 80 10.936 3.989 -8.324 1.00 53.05 C ATOM 1210 CG ASP A 80 12.437 3.715 -8.217 1.00 53.20 C ATOM 1211 OD1 ASP A 80 13.096 4.262 -7.309 1.00 52.33 O ATOM 1212 OD2 ASP A 80 12.972 2.958 -9.046 1.00 10.01 O1- ATOM 0 H ASP A 80 11.637 6.376 -7.949 1.00 1.33 H new ATOM 0 HA ASP A 80 10.978 4.906 -10.283 1.00 30.24 H new ATOM 0 HB2 ASP A 80 10.546 4.224 -7.334 1.00 53.05 H new ATOM 0 HB3 ASP A 80 10.432 3.082 -8.658 1.00 53.05 H new ATOM 1217 N LEU A 81 8.471 6.017 -8.391 1.00 74.15 N ATOM 1218 CA LEU A 81 7.000 6.165 -8.281 1.00 5.11 C ATOM 1219 C LEU A 81 6.379 6.919 -9.476 1.00 21.15 C ATOM 1220 O LEU A 81 5.312 6.524 -9.957 1.00 13.13 O ATOM 1221 CB LEU A 81 6.601 6.823 -6.915 1.00 54.12 C ATOM 1222 CG LEU A 81 6.228 5.818 -5.774 1.00 51.30 C ATOM 1223 CD1 LEU A 81 6.020 6.525 -4.430 1.00 0.24 C ATOM 1224 CD2 LEU A 81 4.979 4.990 -6.158 1.00 3.20 C ATOM 0 H LEU A 81 8.989 6.504 -7.660 1.00 74.15 H new ATOM 0 HA LEU A 81 6.582 5.159 -8.309 1.00 5.11 H new ATOM 0 HB2 LEU A 81 7.429 7.444 -6.574 1.00 54.12 H new ATOM 0 HB3 LEU A 81 5.753 7.487 -7.084 1.00 54.12 H new ATOM 0 HG LEU A 81 7.072 5.138 -5.654 1.00 51.30 H new ATOM 0 HD11 LEU A 81 5.763 5.789 -3.668 1.00 0.24 H new ATOM 0 HD12 LEU A 81 6.937 7.039 -4.143 1.00 0.24 H new ATOM 0 HD13 LEU A 81 5.211 7.250 -4.522 1.00 0.24 H new ATOM 0 HD21 LEU A 81 4.738 4.299 -5.350 1.00 3.20 H new ATOM 0 HD22 LEU A 81 4.136 5.660 -6.325 1.00 3.20 H new ATOM 0 HD23 LEU A 81 5.182 4.427 -7.069 1.00 3.20 H new ATOM 1236 N PHE A 82 7.030 8.011 -9.955 1.00 24.12 N ATOM 1237 CA PHE A 82 6.497 8.778 -11.108 1.00 60.00 C ATOM 1238 C PHE A 82 6.800 8.068 -12.447 1.00 71.45 C ATOM 1239 O PHE A 82 6.131 8.316 -13.456 1.00 4.01 O ATOM 1240 CB PHE A 82 6.960 10.274 -11.102 1.00 43.43 C ATOM 1241 CG PHE A 82 8.446 10.599 -11.380 1.00 12.01 C ATOM 1242 CD1 PHE A 82 9.028 10.370 -12.636 1.00 13.30 C ATOM 1243 CD2 PHE A 82 9.240 11.205 -10.402 1.00 61.11 C ATOM 1244 CE1 PHE A 82 10.338 10.708 -12.891 1.00 43.04 C ATOM 1245 CE2 PHE A 82 10.556 11.541 -10.663 1.00 71.25 C ATOM 1246 CZ PHE A 82 11.102 11.297 -11.907 1.00 71.24 C ATOM 0 H PHE A 82 7.903 8.372 -9.571 1.00 24.12 H new ATOM 0 HA PHE A 82 5.413 8.805 -10.999 1.00 60.00 H new ATOM 0 HB2 PHE A 82 6.363 10.807 -11.842 1.00 43.43 H new ATOM 0 HB3 PHE A 82 6.708 10.693 -10.128 1.00 43.43 H new ATOM 0 HD1 PHE A 82 8.436 9.919 -13.419 1.00 13.30 H new ATOM 0 HD2 PHE A 82 8.820 11.414 -9.429 1.00 61.11 H new ATOM 0 HE1 PHE A 82 10.767 10.511 -13.862 1.00 43.04 H new ATOM 0 HE2 PHE A 82 11.159 11.996 -9.891 1.00 71.25 H new ATOM 0 HZ PHE A 82 12.128 11.568 -12.109 1.00 71.24 H new ATOM 1256 N ASN A 83 7.830 7.200 -12.440 1.00 71.43 N ATOM 1257 CA ASN A 83 8.225 6.393 -13.614 1.00 50.35 C ATOM 1258 C ASN A 83 7.405 5.085 -13.677 1.00 43.32 C ATOM 1259 O ASN A 83 7.229 4.496 -14.749 1.00 2.43 O ATOM 1260 CB ASN A 83 9.747 6.087 -13.549 1.00 25.24 C ATOM 1261 CG ASN A 83 10.298 5.337 -14.769 1.00 54.41 C ATOM 1262 OD1 ASN A 83 9.795 5.471 -15.885 1.00 3.24 O ATOM 1263 ND2 ASN A 83 11.348 4.556 -14.572 1.00 11.23 N ATOM 0 H ASN A 83 8.413 7.037 -11.619 1.00 71.43 H new ATOM 0 HA ASN A 83 8.018 6.961 -14.521 1.00 50.35 H new ATOM 0 HB2 ASN A 83 10.289 7.026 -13.440 1.00 25.24 H new ATOM 0 HB3 ASN A 83 9.948 5.497 -12.655 1.00 25.24 H new ATOM 0 HD21 ASN A 83 11.760 4.048 -15.355 1.00 11.23 H new ATOM 0 HD22 ASN A 83 11.746 4.462 -13.637 1.00 11.23 H new ATOM 1270 N HIS A 84 6.898 4.648 -12.507 1.00 15.15 N ATOM 1271 CA HIS A 84 6.159 3.375 -12.338 1.00 42.10 C ATOM 1272 C HIS A 84 4.868 3.644 -11.543 1.00 13.12 C ATOM 1273 O HIS A 84 4.835 3.469 -10.317 1.00 54.15 O ATOM 1274 CB HIS A 84 7.052 2.312 -11.652 1.00 72.20 C ATOM 1275 CG HIS A 84 8.315 2.034 -12.418 1.00 43.14 C ATOM 1276 ND1 HIS A 84 8.312 1.399 -13.638 1.00 55.03 N ATOM 1277 CD2 HIS A 84 9.595 2.410 -12.200 1.00 43.43 C ATOM 1278 CE1 HIS A 84 9.526 1.394 -14.131 1.00 31.22 C ATOM 1279 NE2 HIS A 84 10.325 2.010 -13.280 1.00 32.13 N ATOM 0 H HIS A 84 6.990 5.175 -11.639 1.00 15.15 H new ATOM 0 HA HIS A 84 5.885 2.974 -13.314 1.00 42.10 H new ATOM 0 HB2 HIS A 84 7.308 2.651 -10.648 1.00 72.20 H new ATOM 0 HB3 HIS A 84 6.488 1.386 -11.541 1.00 72.20 H new ATOM 0 HD1 HIS A 84 7.492 0.994 -14.089 1.00 55.03 H new ATOM 0 HD2 HIS A 84 9.970 2.931 -11.331 1.00 43.43 H new ATOM 0 HE1 HIS A 84 9.823 0.959 -15.074 1.00 31.22 H new ATOM 1288 N PRO A 85 3.811 4.165 -12.241 1.00 12.11 N ATOM 1289 CA PRO A 85 2.532 4.573 -11.602 1.00 14.33 C ATOM 1290 C PRO A 85 1.686 3.417 -11.014 1.00 63.32 C ATOM 1291 O PRO A 85 1.108 3.565 -9.929 1.00 54.33 O ATOM 1292 CB PRO A 85 1.786 5.294 -12.756 1.00 72.15 C ATOM 1293 CG PRO A 85 2.386 4.776 -14.022 1.00 11.34 C ATOM 1294 CD PRO A 85 3.820 4.469 -13.705 1.00 63.43 C ATOM 0 HA PRO A 85 2.717 5.190 -10.722 1.00 14.33 H new ATOM 0 HB2 PRO A 85 0.716 5.087 -12.718 1.00 72.15 H new ATOM 0 HB3 PRO A 85 1.905 6.375 -12.682 1.00 72.15 H new ATOM 0 HG2 PRO A 85 1.863 3.884 -14.365 1.00 11.34 H new ATOM 0 HG3 PRO A 85 2.312 5.515 -14.820 1.00 11.34 H new ATOM 0 HD2 PRO A 85 4.184 3.622 -14.286 1.00 63.43 H new ATOM 0 HD3 PRO A 85 4.469 5.315 -13.933 1.00 63.43 H new ATOM 1302 N ARG A 86 1.580 2.299 -11.754 1.00 35.33 N ATOM 1303 CA ARG A 86 0.830 1.107 -11.309 1.00 52.33 C ATOM 1304 C ARG A 86 1.582 0.368 -10.186 1.00 60.22 C ATOM 1305 O ARG A 86 2.813 0.299 -10.200 1.00 45.42 O ATOM 1306 CB ARG A 86 0.547 0.161 -12.523 1.00 5.20 C ATOM 1307 CG ARG A 86 -0.820 0.382 -13.213 1.00 44.40 C ATOM 1308 CD ARG A 86 -1.086 1.826 -13.681 1.00 74.33 C ATOM 1309 NE ARG A 86 -0.244 2.196 -14.828 1.00 11.24 N ATOM 1310 CZ ARG A 86 -0.345 3.326 -15.545 1.00 15.32 C ATOM 1311 NH1 ARG A 86 -1.262 4.252 -15.256 1.00 11.03 N1+ ATOM 1312 NH2 ARG A 86 0.480 3.527 -16.558 1.00 51.52 N ATOM 0 H ARG A 86 2.009 2.195 -12.673 1.00 35.33 H new ATOM 0 HA ARG A 86 -0.127 1.432 -10.901 1.00 52.33 H new ATOM 0 HB2 ARG A 86 1.337 0.295 -13.262 1.00 5.20 H new ATOM 0 HB3 ARG A 86 0.603 -0.872 -12.181 1.00 5.20 H new ATOM 0 HG2 ARG A 86 -0.887 -0.282 -14.075 1.00 44.40 H new ATOM 0 HG3 ARG A 86 -1.611 0.088 -12.523 1.00 44.40 H new ATOM 0 HD2 ARG A 86 -2.136 1.932 -13.953 1.00 74.33 H new ATOM 0 HD3 ARG A 86 -0.899 2.515 -12.857 1.00 74.33 H new ATOM 0 HE ARG A 86 0.482 1.535 -15.104 1.00 11.24 H new ATOM 0 HH11 ARG A 86 -1.904 4.108 -14.477 1.00 11.03 H new ATOM 0 HH12 ARG A 86 -1.321 5.103 -15.815 1.00 11.03 H new ATOM 0 HH21 ARG A 86 1.185 2.827 -16.788 1.00 51.52 H new ATOM 0 HH22 ARG A 86 0.412 4.382 -17.109 1.00 51.52 H new ATOM 1326 N LEU A 87 0.808 -0.186 -9.238 1.00 52.23 N ATOM 1327 CA LEU A 87 1.323 -0.917 -8.060 1.00 35.35 C ATOM 1328 C LEU A 87 2.142 -2.153 -8.460 1.00 4.43 C ATOM 1329 O LEU A 87 3.215 -2.389 -7.904 1.00 70.10 O ATOM 1330 CB LEU A 87 0.129 -1.339 -7.175 1.00 71.12 C ATOM 1331 CG LEU A 87 0.434 -2.241 -5.928 1.00 12.14 C ATOM 1332 CD1 LEU A 87 1.120 -1.440 -4.807 1.00 51.01 C ATOM 1333 CD2 LEU A 87 -0.847 -2.942 -5.428 1.00 40.12 C ATOM 0 H LEU A 87 -0.211 -0.140 -9.266 1.00 52.23 H new ATOM 0 HA LEU A 87 1.991 -0.254 -7.510 1.00 35.35 H new ATOM 0 HB2 LEU A 87 -0.365 -0.433 -6.822 1.00 71.12 H new ATOM 0 HB3 LEU A 87 -0.586 -1.867 -7.805 1.00 71.12 H new ATOM 0 HG LEU A 87 1.134 -3.016 -6.239 1.00 12.14 H new ATOM 0 HD11 LEU A 87 1.317 -2.096 -3.959 1.00 51.01 H new ATOM 0 HD12 LEU A 87 2.061 -1.031 -5.175 1.00 51.01 H new ATOM 0 HD13 LEU A 87 0.469 -0.625 -4.492 1.00 51.01 H new ATOM 0 HD21 LEU A 87 -0.609 -3.561 -4.563 1.00 40.12 H new ATOM 0 HD22 LEU A 87 -1.585 -2.192 -5.145 1.00 40.12 H new ATOM 0 HD23 LEU A 87 -1.252 -3.569 -6.222 1.00 40.12 H new ATOM 1345 N ALA A 88 1.615 -2.932 -9.428 1.00 11.20 N ATOM 1346 CA ALA A 88 2.273 -4.155 -9.932 1.00 54.51 C ATOM 1347 C ALA A 88 3.632 -3.831 -10.586 1.00 72.31 C ATOM 1348 O ALA A 88 4.616 -4.567 -10.422 1.00 71.01 O ATOM 1349 CB ALA A 88 1.348 -4.868 -10.937 1.00 4.35 C ATOM 0 H ALA A 88 0.723 -2.731 -9.881 1.00 11.20 H new ATOM 0 HA ALA A 88 2.462 -4.816 -9.087 1.00 54.51 H new ATOM 0 HB1 ALA A 88 1.838 -5.769 -11.306 1.00 4.35 H new ATOM 0 HB2 ALA A 88 0.414 -5.138 -10.444 1.00 4.35 H new ATOM 0 HB3 ALA A 88 1.137 -4.202 -11.773 1.00 4.35 H new ATOM 1355 N ASP A 89 3.653 -2.692 -11.295 1.00 21.05 N ATOM 1356 CA ASP A 89 4.805 -2.215 -12.079 1.00 73.42 C ATOM 1357 C ASP A 89 5.886 -1.574 -11.177 1.00 74.44 C ATOM 1358 O ASP A 89 7.087 -1.724 -11.432 1.00 30.21 O ATOM 1359 CB ASP A 89 4.279 -1.211 -13.141 1.00 52.41 C ATOM 1360 CG ASP A 89 5.364 -0.625 -14.052 1.00 34.03 C ATOM 1361 OD1 ASP A 89 5.478 0.614 -14.155 1.00 34.35 O ATOM 1362 OD2 ASP A 89 6.103 -1.402 -14.672 1.00 52.34 O1- ATOM 0 H ASP A 89 2.852 -2.062 -11.341 1.00 21.05 H new ATOM 0 HA ASP A 89 5.288 -3.058 -12.573 1.00 73.42 H new ATOM 0 HB2 ASP A 89 3.534 -1.712 -13.759 1.00 52.41 H new ATOM 0 HB3 ASP A 89 3.771 -0.393 -12.630 1.00 52.41 H new ATOM 1367 N PHE A 90 5.435 -0.887 -10.110 1.00 40.31 N ATOM 1368 CA PHE A 90 6.316 -0.218 -9.135 1.00 64.41 C ATOM 1369 C PHE A 90 6.983 -1.240 -8.201 1.00 55.44 C ATOM 1370 O PHE A 90 8.183 -1.144 -7.915 1.00 71.35 O ATOM 1371 CB PHE A 90 5.508 0.831 -8.316 1.00 13.53 C ATOM 1372 CG PHE A 90 6.295 1.471 -7.170 1.00 70.33 C ATOM 1373 CD1 PHE A 90 5.904 1.296 -5.839 1.00 34.25 C ATOM 1374 CD2 PHE A 90 7.445 2.225 -7.426 1.00 61.20 C ATOM 1375 CE1 PHE A 90 6.633 1.851 -4.810 1.00 71.14 C ATOM 1376 CE2 PHE A 90 8.169 2.781 -6.387 1.00 55.13 C ATOM 1377 CZ PHE A 90 7.764 2.594 -5.084 1.00 2.52 C ATOM 0 H PHE A 90 4.443 -0.780 -9.899 1.00 40.31 H new ATOM 0 HA PHE A 90 7.106 0.297 -9.682 1.00 64.41 H new ATOM 0 HB2 PHE A 90 5.165 1.616 -8.990 1.00 13.53 H new ATOM 0 HB3 PHE A 90 4.619 0.351 -7.908 1.00 13.53 H new ATOM 0 HD1 PHE A 90 5.019 0.718 -5.615 1.00 34.25 H new ATOM 0 HD2 PHE A 90 7.771 2.374 -8.445 1.00 61.20 H new ATOM 0 HE1 PHE A 90 6.319 1.705 -3.787 1.00 71.14 H new ATOM 0 HE2 PHE A 90 9.054 3.363 -6.598 1.00 55.13 H new ATOM 0 HZ PHE A 90 8.332 3.029 -4.275 1.00 2.52 H new ATOM 1387 N ALA A 91 6.181 -2.212 -7.735 1.00 44.42 N ATOM 1388 CA ALA A 91 6.645 -3.276 -6.837 1.00 12.33 C ATOM 1389 C ALA A 91 7.720 -4.142 -7.519 1.00 0.10 C ATOM 1390 O ALA A 91 8.626 -4.649 -6.855 1.00 73.13 O ATOM 1391 CB ALA A 91 5.459 -4.122 -6.364 1.00 43.22 C ATOM 0 H ALA A 91 5.191 -2.280 -7.972 1.00 44.42 H new ATOM 0 HA ALA A 91 7.105 -2.818 -5.961 1.00 12.33 H new ATOM 0 HB1 ALA A 91 5.815 -4.908 -5.698 1.00 43.22 H new ATOM 0 HB2 ALA A 91 4.750 -3.489 -5.831 1.00 43.22 H new ATOM 0 HB3 ALA A 91 4.966 -4.572 -7.226 1.00 43.22 H new ATOM 1397 N ALA A 92 7.625 -4.257 -8.857 1.00 44.44 N ATOM 1398 CA ALA A 92 8.606 -4.987 -9.676 1.00 0.22 C ATOM 1399 C ALA A 92 9.981 -4.289 -9.659 1.00 24.23 C ATOM 1400 O ALA A 92 11.022 -4.956 -9.579 1.00 22.24 O ATOM 1401 CB ALA A 92 8.083 -5.118 -11.113 1.00 12.21 C ATOM 0 H ALA A 92 6.865 -3.846 -9.399 1.00 44.44 H new ATOM 0 HA ALA A 92 8.739 -5.982 -9.251 1.00 0.22 H new ATOM 0 HB1 ALA A 92 8.811 -5.659 -11.717 1.00 12.21 H new ATOM 0 HB2 ALA A 92 7.139 -5.663 -11.108 1.00 12.21 H new ATOM 0 HB3 ALA A 92 7.927 -4.125 -11.535 1.00 12.21 H new ATOM 1407 N THR A 93 9.968 -2.943 -9.709 1.00 0.21 N ATOM 1408 CA THR A 93 11.196 -2.121 -9.693 1.00 51.10 C ATOM 1409 C THR A 93 11.683 -1.812 -8.268 1.00 21.53 C ATOM 1410 O THR A 93 12.606 -1.002 -8.086 1.00 35.52 O ATOM 1411 CB THR A 93 10.986 -0.800 -10.504 1.00 63.43 C ATOM 1412 OG1 THR A 93 9.738 -0.183 -10.139 1.00 62.22 O ATOM 1413 CG2 THR A 93 11.023 -1.058 -12.015 1.00 1.34 C ATOM 0 H THR A 93 9.109 -2.395 -9.761 1.00 0.21 H new ATOM 0 HA THR A 93 11.977 -2.711 -10.172 1.00 51.10 H new ATOM 0 HB THR A 93 11.805 -0.125 -10.257 1.00 63.43 H new ATOM 0 HG1 THR A 93 9.438 -0.538 -9.276 1.00 62.22 H new ATOM 0 HG21 THR A 93 10.874 -0.119 -12.548 1.00 1.34 H new ATOM 0 HG22 THR A 93 11.990 -1.481 -12.288 1.00 1.34 H new ATOM 0 HG23 THR A 93 10.232 -1.758 -12.284 1.00 1.34 H new ATOM 1421 N LEU A 94 11.067 -2.451 -7.258 1.00 22.25 N ATOM 1422 CA LEU A 94 11.585 -2.413 -5.891 1.00 5.30 C ATOM 1423 C LEU A 94 12.802 -3.330 -5.753 1.00 63.41 C ATOM 1424 O LEU A 94 12.967 -4.302 -6.494 1.00 51.23 O ATOM 1425 CB LEU A 94 10.508 -2.772 -4.835 1.00 35.43 C ATOM 1426 CG LEU A 94 9.388 -1.707 -4.627 1.00 1.41 C ATOM 1427 CD1 LEU A 94 8.469 -2.094 -3.462 1.00 10.34 C ATOM 1428 CD2 LEU A 94 9.980 -0.301 -4.412 1.00 72.11 C ATOM 0 H LEU A 94 10.212 -2.997 -7.368 1.00 22.25 H new ATOM 0 HA LEU A 94 11.889 -1.385 -5.695 1.00 5.30 H new ATOM 0 HB2 LEU A 94 10.041 -3.713 -5.124 1.00 35.43 H new ATOM 0 HB3 LEU A 94 11.004 -2.943 -3.880 1.00 35.43 H new ATOM 0 HG LEU A 94 8.790 -1.680 -5.538 1.00 1.41 H new ATOM 0 HD11 LEU A 94 7.697 -1.334 -3.339 1.00 10.34 H new ATOM 0 HD12 LEU A 94 8.001 -3.056 -3.672 1.00 10.34 H new ATOM 0 HD13 LEU A 94 9.055 -2.168 -2.546 1.00 10.34 H new ATOM 0 HD21 LEU A 94 9.172 0.416 -4.270 1.00 72.11 H new ATOM 0 HD22 LEU A 94 10.619 -0.306 -3.529 1.00 72.11 H new ATOM 0 HD23 LEU A 94 10.569 -0.017 -5.284 1.00 72.11 H new ATOM 1440 N ARG A 95 13.615 -2.992 -4.774 1.00 33.33 N ATOM 1441 CA ARG A 95 14.914 -3.615 -4.483 1.00 42.55 C ATOM 1442 C ARG A 95 15.087 -3.561 -2.964 1.00 0.13 C ATOM 1443 O ARG A 95 14.339 -2.840 -2.303 1.00 74.40 O ATOM 1444 CB ARG A 95 16.015 -2.803 -5.218 1.00 11.44 C ATOM 1445 CG ARG A 95 16.005 -1.296 -4.852 1.00 3.42 C ATOM 1446 CD ARG A 95 16.607 -0.370 -5.917 1.00 31.42 C ATOM 1447 NE ARG A 95 16.366 1.047 -5.576 1.00 14.40 N ATOM 1448 CZ ARG A 95 15.448 1.844 -6.150 1.00 34.01 C ATOM 1449 NH1 ARG A 95 14.653 1.392 -7.119 1.00 45.31 N1+ ATOM 1450 NH2 ARG A 95 15.311 3.091 -5.731 1.00 30.53 N ATOM 0 H ARG A 95 13.388 -2.241 -4.122 1.00 33.33 H new ATOM 0 HA ARG A 95 14.979 -4.649 -4.822 1.00 42.55 H new ATOM 0 HB2 ARG A 95 16.991 -3.223 -4.976 1.00 11.44 H new ATOM 0 HB3 ARG A 95 15.880 -2.910 -6.294 1.00 11.44 H new ATOM 0 HG2 ARG A 95 14.976 -0.989 -4.664 1.00 3.42 H new ATOM 0 HG3 ARG A 95 16.554 -1.159 -3.920 1.00 3.42 H new ATOM 0 HD2 ARG A 95 17.679 -0.552 -6.000 1.00 31.42 H new ATOM 0 HD3 ARG A 95 16.170 -0.594 -6.890 1.00 31.42 H new ATOM 0 HE ARG A 95 16.945 1.455 -4.843 1.00 14.40 H new ATOM 0 HH11 ARG A 95 14.735 0.426 -7.437 1.00 45.31 H new ATOM 0 HH12 ARG A 95 13.962 2.012 -7.543 1.00 45.31 H new ATOM 0 HH21 ARG A 95 15.900 3.443 -4.976 1.00 30.53 H new ATOM 0 HH22 ARG A 95 14.616 3.701 -6.163 1.00 30.53 H new ATOM 1464 N LYS A 96 16.028 -4.314 -2.390 1.00 73.11 N ATOM 1465 CA LYS A 96 16.279 -4.255 -0.933 1.00 72.24 C ATOM 1466 C LYS A 96 17.347 -3.205 -0.594 1.00 33.53 C ATOM 1467 O LYS A 96 18.171 -2.831 -1.440 1.00 35.13 O ATOM 1468 CB LYS A 96 16.652 -5.645 -0.367 1.00 3.24 C ATOM 1469 CG LYS A 96 15.488 -6.659 -0.420 1.00 43.30 C ATOM 1470 CD LYS A 96 15.785 -7.953 0.373 1.00 3.25 C ATOM 1471 CE LYS A 96 14.615 -8.947 0.333 1.00 62.43 C ATOM 1472 NZ LYS A 96 14.872 -10.136 1.178 1.00 22.24 N1+ ATOM 0 H LYS A 96 16.626 -4.966 -2.897 1.00 73.11 H new ATOM 0 HA LYS A 96 15.351 -3.947 -0.452 1.00 72.24 H new ATOM 0 HB2 LYS A 96 17.497 -6.043 -0.928 1.00 3.24 H new ATOM 0 HB3 LYS A 96 16.980 -5.533 0.666 1.00 3.24 H new ATOM 0 HG2 LYS A 96 14.587 -6.192 -0.021 1.00 43.30 H new ATOM 0 HG3 LYS A 96 15.281 -6.914 -1.459 1.00 43.30 H new ATOM 0 HD2 LYS A 96 16.677 -8.429 -0.035 1.00 3.25 H new ATOM 0 HD3 LYS A 96 16.006 -7.698 1.409 1.00 3.25 H new ATOM 0 HE2 LYS A 96 13.705 -8.451 0.671 1.00 62.43 H new ATOM 0 HE3 LYS A 96 14.442 -9.263 -0.696 1.00 62.43 H new ATOM 0 HZ1 LYS A 96 14.059 -10.783 1.124 1.00 22.24 H new ATOM 0 HZ2 LYS A 96 15.726 -10.624 0.840 1.00 22.24 H new ATOM 0 HZ3 LYS A 96 15.012 -9.837 2.164 1.00 22.24 H new ATOM 1486 N THR A 97 17.284 -2.715 0.653 1.00 64.33 N ATOM 1487 CA THR A 97 18.254 -1.768 1.208 1.00 24.42 C ATOM 1488 C THR A 97 19.399 -2.560 1.855 1.00 43.32 C ATOM 1489 O THR A 97 19.138 -3.538 2.574 1.00 4.33 O ATOM 1490 CB THR A 97 17.578 -0.848 2.281 1.00 24.15 C ATOM 1491 OG1 THR A 97 16.430 -0.205 1.716 1.00 55.25 O ATOM 1492 CG2 THR A 97 18.543 0.223 2.823 1.00 60.14 C ATOM 0 H THR A 97 16.547 -2.971 1.310 1.00 64.33 H new ATOM 0 HA THR A 97 18.637 -1.135 0.407 1.00 24.42 H new ATOM 0 HB THR A 97 17.284 -1.486 3.114 1.00 24.15 H new ATOM 0 HG1 THR A 97 16.010 0.368 2.392 1.00 55.25 H new ATOM 0 HG21 THR A 97 18.028 0.835 3.563 1.00 60.14 H new ATOM 0 HG22 THR A 97 19.402 -0.262 3.287 1.00 60.14 H new ATOM 0 HG23 THR A 97 18.883 0.855 2.003 1.00 60.14 H new