USER MOD reduce.3.24.130724 H: found=0, std=0, add=567, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 568 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 47 THR OG1 : rot -18:sc= 1 USER MOD Set 1.2: A 50 THR OG1 : rot -150:sc= 1.26 USER MOD Single : A 26 GLN : amide:sc= 0.328 K(o=0.33,f=-2.6!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.31 F(o=-1.3,f=-0.31) USER MOD Single : A 38 GLN : amide:sc= -0.199 X(o=-0.2,f=-0.15) USER MOD Single : A 39 GLN : amide:sc= -0.297 X(o=-0.3,f=-0.0073) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot -111:sc= -1.15 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 GLN : amide:sc= -0.0258 X(o=-0.026,f=-0.48) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 66:sc= 0.964 USER MOD Single : A 66 THR OG1 : rot -73:sc= 0.49 USER MOD Single : A 68 GLN : amide:sc= -0.0394 X(o=-0.039,f=-0.34) USER MOD Single : A 70 HIS : no HD1:sc= -3.55! C(o=-3.6!,f=-5.6!) USER MOD Single : A 71 GLN : amide:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 74 TYR OH : rot 180:sc= -0.833 USER MOD Single : A 77 GLN : amide:sc= 0.111 X(o=0.11,f=-0.088) USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD Single : A 83 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 84 HIS : no HD1:sc= -0.559 K(o=-0.56,f=-3!) USER MOD Single : A 93 THR OG1 : rot -102:sc= 0.366 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 -7.086 -6.604 -7.729 1.00 70.13 N ATOM 354 CA LEU A 24 -6.499 -6.638 -6.378 1.00 15.42 C ATOM 355 C LEU A 24 -4.989 -7.035 -6.443 1.00 54.23 C ATOM 356 O LEU A 24 -4.631 -7.963 -7.175 1.00 53.50 O ATOM 357 CB LEU A 24 -7.295 -7.654 -5.497 1.00 23.13 C ATOM 358 CG LEU A 24 -6.953 -7.672 -3.969 1.00 54.24 C ATOM 359 CD1 LEU A 24 -7.342 -6.347 -3.283 1.00 23.24 C ATOM 360 CD2 LEU A 24 -7.605 -8.876 -3.254 1.00 25.41 C ATOM 0 HA LEU A 24 -6.565 -5.645 -5.933 1.00 15.42 H new ATOM 0 HB2 LEU A 24 -8.358 -7.440 -5.606 1.00 23.13 H new ATOM 0 HB3 LEU A 24 -7.129 -8.655 -5.896 1.00 23.13 H new ATOM 0 HG LEU A 24 -5.872 -7.783 -3.887 1.00 54.24 H new ATOM 0 HD11 LEU A 24 -7.089 -6.398 -2.224 1.00 23.24 H new ATOM 0 HD12 LEU A 24 -6.798 -5.524 -3.747 1.00 23.24 H new ATOM 0 HD13 LEU A 24 -8.414 -6.181 -3.393 1.00 23.24 H new ATOM 0 HD21 LEU A 24 -7.345 -8.855 -2.196 1.00 25.41 H new ATOM 0 HD22 LEU A 24 -8.688 -8.821 -3.363 1.00 25.41 H new ATOM 0 HD23 LEU A 24 -7.242 -9.803 -3.698 1.00 25.41 H new ATOM 372 N PRO A 25 -4.073 -6.296 -5.732 1.00 3.20 N ATOM 373 CA PRO A 25 -2.629 -6.654 -5.670 1.00 15.23 C ATOM 374 C PRO A 25 -2.416 -8.016 -4.981 1.00 10.44 C ATOM 375 O PRO A 25 -2.819 -8.207 -3.830 1.00 65.24 O ATOM 376 CB PRO A 25 -2.003 -5.487 -4.854 1.00 54.21 C ATOM 377 CG PRO A 25 -3.000 -4.371 -4.952 1.00 73.12 C ATOM 378 CD PRO A 25 -4.345 -5.050 -4.969 1.00 44.30 C ATOM 0 HA PRO A 25 -2.175 -6.767 -6.654 1.00 15.23 H new ATOM 0 HB2 PRO A 25 -1.834 -5.776 -3.817 1.00 54.21 H new ATOM 0 HB3 PRO A 25 -1.037 -5.191 -5.264 1.00 54.21 H new ATOM 0 HG2 PRO A 25 -2.913 -3.689 -4.106 1.00 73.12 H new ATOM 0 HG3 PRO A 25 -2.844 -3.781 -5.855 1.00 73.12 H new ATOM 0 HD2 PRO A 25 -4.704 -5.262 -3.962 1.00 44.30 H new ATOM 0 HD3 PRO A 25 -5.103 -4.435 -5.455 1.00 44.30 H new ATOM 386 N GLN A 26 -1.788 -8.956 -5.705 1.00 23.25 N ATOM 387 CA GLN A 26 -1.635 -10.352 -5.264 1.00 65.11 C ATOM 388 C GLN A 26 -0.145 -10.714 -5.237 1.00 1.14 C ATOM 389 O GLN A 26 0.477 -10.891 -6.282 1.00 24.32 O ATOM 390 CB GLN A 26 -2.430 -11.285 -6.214 1.00 40.32 C ATOM 391 CG GLN A 26 -3.940 -10.973 -6.296 1.00 4.01 C ATOM 392 CD GLN A 26 -4.638 -11.625 -7.487 1.00 1.43 C ATOM 393 OE1 GLN A 26 -4.717 -11.039 -8.573 1.00 43.54 O ATOM 394 NE2 GLN A 26 -5.128 -12.837 -7.308 1.00 74.32 N ATOM 0 H GLN A 26 -1.370 -8.769 -6.616 1.00 23.25 H new ATOM 0 HA GLN A 26 -2.034 -10.477 -4.257 1.00 65.11 H new ATOM 0 HB2 GLN A 26 -2.002 -11.216 -7.214 1.00 40.32 H new ATOM 0 HB3 GLN A 26 -2.302 -12.316 -5.883 1.00 40.32 H new ATOM 0 HG2 GLN A 26 -4.421 -11.307 -5.377 1.00 4.01 H new ATOM 0 HG3 GLN A 26 -4.076 -9.893 -6.353 1.00 4.01 H new ATOM 0 HE21 GLN A 26 -5.045 -13.291 -6.399 1.00 74.32 H new ATOM 0 HE22 GLN A 26 -5.589 -13.320 -8.079 1.00 74.32 H new ATOM 403 N GLY A 27 0.405 -10.803 -4.029 1.00 31.41 N ATOM 404 CA GLY A 27 1.835 -10.991 -3.816 1.00 21.34 C ATOM 405 C GLY A 27 2.274 -10.186 -2.613 1.00 51.41 C ATOM 406 O GLY A 27 1.731 -9.105 -2.381 1.00 3.13 O ATOM 0 H GLY A 27 -0.134 -10.746 -3.165 1.00 31.41 H new ATOM 0 HA2 GLY A 27 2.055 -12.047 -3.660 1.00 21.34 H new ATOM 0 HA3 GLY A 27 2.390 -10.677 -4.700 1.00 21.34 H new ATOM 410 N ASP A 28 3.238 -10.722 -1.842 1.00 13.12 N ATOM 411 CA ASP A 28 3.718 -10.105 -0.578 1.00 41.31 C ATOM 412 C ASP A 28 4.149 -8.639 -0.780 1.00 24.25 C ATOM 413 O ASP A 28 3.807 -7.770 0.028 1.00 13.01 O ATOM 414 CB ASP A 28 4.900 -10.930 0.016 1.00 22.33 C ATOM 415 CG ASP A 28 4.490 -12.361 0.414 1.00 52.42 C ATOM 416 OD1 ASP A 28 4.436 -13.240 -0.469 1.00 1.20 O ATOM 417 OD2 ASP A 28 4.195 -12.603 1.599 1.00 45.23 O1- ATOM 0 H ASP A 28 3.711 -11.596 -2.073 1.00 13.12 H new ATOM 0 HA ASP A 28 2.883 -10.113 0.123 1.00 41.31 H new ATOM 0 HB2 ASP A 28 5.707 -10.978 -0.715 1.00 22.33 H new ATOM 0 HB3 ASP A 28 5.294 -10.413 0.891 1.00 22.33 H new ATOM 422 N ILE A 29 4.861 -8.387 -1.885 1.00 45.12 N ATOM 423 CA ILE A 29 5.405 -7.062 -2.207 1.00 72.23 C ATOM 424 C ILE A 29 4.273 -6.087 -2.578 1.00 33.44 C ATOM 425 O ILE A 29 4.203 -4.985 -2.034 1.00 40.41 O ATOM 426 CB ILE A 29 6.463 -7.141 -3.371 1.00 73.14 C ATOM 427 CG1 ILE A 29 7.583 -8.166 -3.033 1.00 61.55 C ATOM 428 CG2 ILE A 29 7.077 -5.756 -3.677 1.00 44.52 C ATOM 429 CD1 ILE A 29 8.339 -7.878 -1.744 1.00 22.02 C ATOM 0 H ILE A 29 5.077 -9.099 -2.583 1.00 45.12 H new ATOM 0 HA ILE A 29 5.913 -6.689 -1.318 1.00 72.23 H new ATOM 0 HB ILE A 29 5.938 -7.479 -4.264 1.00 73.14 H new ATOM 0 HG12 ILE A 29 7.139 -9.159 -2.964 1.00 61.55 H new ATOM 0 HG13 ILE A 29 8.295 -8.191 -3.858 1.00 61.55 H new ATOM 0 HG21 ILE A 29 7.802 -5.850 -4.485 1.00 44.52 H new ATOM 0 HG22 ILE A 29 6.288 -5.066 -3.976 1.00 44.52 H new ATOM 0 HG23 ILE A 29 7.575 -5.374 -2.786 1.00 44.52 H new ATOM 0 HD11 ILE A 29 9.100 -8.643 -1.589 1.00 22.02 H new ATOM 0 HD12 ILE A 29 8.817 -6.901 -1.813 1.00 22.02 H new ATOM 0 HD13 ILE A 29 7.643 -7.883 -0.905 1.00 22.02 H new ATOM 441 N GLU A 30 3.364 -6.524 -3.471 1.00 34.21 N ATOM 442 CA GLU A 30 2.246 -5.689 -3.941 1.00 13.43 C ATOM 443 C GLU A 30 1.260 -5.382 -2.797 1.00 61.33 C ATOM 444 O GLU A 30 0.666 -4.309 -2.765 1.00 22.24 O ATOM 445 CB GLU A 30 1.481 -6.367 -5.114 1.00 74.55 C ATOM 446 CG GLU A 30 2.288 -6.580 -6.418 1.00 75.30 C ATOM 447 CD GLU A 30 3.101 -7.887 -6.447 1.00 21.25 C ATOM 448 OE1 GLU A 30 4.187 -7.947 -5.833 1.00 53.31 O ATOM 449 OE2 GLU A 30 2.652 -8.859 -7.096 1.00 11.23 O1- ATOM 0 H GLU A 30 3.385 -7.457 -3.882 1.00 34.21 H new ATOM 0 HA GLU A 30 2.679 -4.755 -4.299 1.00 13.43 H new ATOM 0 HB2 GLU A 30 1.118 -7.336 -4.773 1.00 74.55 H new ATOM 0 HB3 GLU A 30 0.604 -5.763 -5.347 1.00 74.55 H new ATOM 0 HG2 GLU A 30 1.600 -6.574 -7.264 1.00 75.30 H new ATOM 0 HG3 GLU A 30 2.968 -5.739 -6.554 1.00 75.30 H new ATOM 456 N LYS A 31 1.113 -6.341 -1.870 1.00 42.42 N ATOM 457 CA LYS A 31 0.211 -6.225 -0.710 1.00 20.43 C ATOM 458 C LYS A 31 0.807 -5.249 0.323 1.00 72.31 C ATOM 459 O LYS A 31 0.068 -4.503 0.974 1.00 64.23 O ATOM 460 CB LYS A 31 -0.050 -7.648 -0.112 1.00 51.54 C ATOM 461 CG LYS A 31 -0.987 -7.715 1.134 1.00 73.43 C ATOM 462 CD LYS A 31 -0.219 -7.656 2.479 1.00 15.44 C ATOM 463 CE LYS A 31 -1.153 -7.615 3.698 1.00 1.21 C ATOM 464 NZ LYS A 31 -0.403 -7.595 4.985 1.00 24.03 N1+ ATOM 0 H LYS A 31 1.620 -7.226 -1.903 1.00 42.42 H new ATOM 0 HA LYS A 31 -0.751 -5.815 -1.017 1.00 20.43 H new ATOM 0 HB2 LYS A 31 -0.477 -8.275 -0.895 1.00 51.54 H new ATOM 0 HB3 LYS A 31 0.911 -8.086 0.159 1.00 51.54 H new ATOM 0 HG2 LYS A 31 -1.697 -6.889 1.092 1.00 73.43 H new ATOM 0 HG3 LYS A 31 -1.568 -8.637 1.095 1.00 73.43 H new ATOM 0 HD2 LYS A 31 0.435 -8.525 2.557 1.00 15.44 H new ATOM 0 HD3 LYS A 31 0.421 -6.774 2.488 1.00 15.44 H new ATOM 0 HE2 LYS A 31 -1.788 -6.731 3.637 1.00 1.21 H new ATOM 0 HE3 LYS A 31 -1.812 -8.483 3.677 1.00 1.21 H new ATOM 0 HZ1 LYS A 31 -1.075 -7.567 5.778 1.00 24.03 H new ATOM 0 HZ2 LYS A 31 0.184 -8.450 5.058 1.00 24.03 H new ATOM 0 HZ3 LYS A 31 0.207 -6.753 5.019 1.00 24.03 H new ATOM 478 N GLN A 32 2.152 -5.270 0.455 1.00 51.34 N ATOM 479 CA GLN A 32 2.907 -4.336 1.313 1.00 62.33 C ATOM 480 C GLN A 32 2.706 -2.887 0.827 1.00 21.14 C ATOM 481 O GLN A 32 2.338 -2.002 1.610 1.00 14.51 O ATOM 482 CB GLN A 32 4.419 -4.713 1.297 1.00 61.30 C ATOM 483 CG GLN A 32 5.348 -3.787 2.123 1.00 31.30 C ATOM 484 CD GLN A 32 5.068 -3.792 3.634 1.00 61.40 C ATOM 485 OE1 GLN A 32 5.375 -2.694 4.309 1.00 73.41 O flip ATOM 486 NE2 GLN A 32 4.599 -4.783 4.197 1.00 35.14 N flip ATOM 0 H GLN A 32 2.745 -5.940 -0.034 1.00 51.34 H new ATOM 0 HA GLN A 32 2.537 -4.410 2.336 1.00 62.33 H new ATOM 0 HB2 GLN A 32 4.525 -5.731 1.671 1.00 61.30 H new ATOM 0 HB3 GLN A 32 4.764 -4.715 0.263 1.00 61.30 H new ATOM 0 HG2 GLN A 32 6.382 -4.088 1.956 1.00 31.30 H new ATOM 0 HG3 GLN A 32 5.249 -2.767 1.751 1.00 31.30 H new ATOM 0 HE21 GLN A 32 4.371 -5.617 3.656 1.00 35.14 H new ATOM 0 HE22 GLN A 32 4.439 -4.769 5.204 1.00 35.14 H new ATOM 495 N VAL A 33 2.918 -2.689 -0.489 1.00 55.22 N ATOM 496 CA VAL A 33 2.793 -1.382 -1.149 1.00 63.40 C ATOM 497 C VAL A 33 1.329 -0.890 -1.116 1.00 62.45 C ATOM 498 O VAL A 33 1.074 0.290 -0.857 1.00 21.44 O ATOM 499 CB VAL A 33 3.319 -1.458 -2.635 1.00 20.12 C ATOM 500 CG1 VAL A 33 3.179 -0.110 -3.369 1.00 14.22 C ATOM 501 CG2 VAL A 33 4.787 -1.933 -2.671 1.00 32.25 C ATOM 0 H VAL A 33 3.183 -3.440 -1.126 1.00 55.22 H new ATOM 0 HA VAL A 33 3.406 -0.665 -0.603 1.00 63.40 H new ATOM 0 HB VAL A 33 2.696 -2.185 -3.157 1.00 20.12 H new ATOM 0 HG11 VAL A 33 3.553 -0.210 -4.388 1.00 14.22 H new ATOM 0 HG12 VAL A 33 2.129 0.183 -3.395 1.00 14.22 H new ATOM 0 HG13 VAL A 33 3.755 0.652 -2.844 1.00 14.22 H new ATOM 0 HG21 VAL A 33 5.130 -1.978 -3.705 1.00 32.25 H new ATOM 0 HG22 VAL A 33 5.409 -1.234 -2.113 1.00 32.25 H new ATOM 0 HG23 VAL A 33 4.860 -2.923 -2.221 1.00 32.25 H new ATOM 511 N ALA A 34 0.381 -1.830 -1.321 1.00 42.41 N ATOM 512 CA ALA A 34 -1.064 -1.542 -1.297 1.00 41.32 C ATOM 513 C ALA A 34 -1.489 -0.977 0.056 1.00 23.24 C ATOM 514 O ALA A 34 -2.131 0.076 0.122 1.00 71.30 O ATOM 515 CB ALA A 34 -1.885 -2.799 -1.629 1.00 32.45 C ATOM 0 H ALA A 34 0.599 -2.809 -1.508 1.00 42.41 H new ATOM 0 HA ALA A 34 -1.261 -0.791 -2.062 1.00 41.32 H new ATOM 0 HB1 ALA A 34 -2.947 -2.557 -1.604 1.00 32.45 H new ATOM 0 HB2 ALA A 34 -1.618 -3.156 -2.624 1.00 32.45 H new ATOM 0 HB3 ALA A 34 -1.673 -3.577 -0.895 1.00 32.45 H new ATOM 521 N ALA A 35 -1.078 -1.673 1.132 1.00 65.11 N ATOM 522 CA ALA A 35 -1.372 -1.271 2.508 1.00 53.42 C ATOM 523 C ALA A 35 -0.807 0.130 2.807 1.00 23.11 C ATOM 524 O ALA A 35 -1.513 0.973 3.353 1.00 22.43 O ATOM 525 CB ALA A 35 -0.813 -2.309 3.482 1.00 13.22 C ATOM 0 H ALA A 35 -0.531 -2.532 1.065 1.00 65.11 H new ATOM 0 HA ALA A 35 -2.453 -1.220 2.635 1.00 53.42 H new ATOM 0 HB1 ALA A 35 -1.035 -2.005 4.505 1.00 13.22 H new ATOM 0 HB2 ALA A 35 -1.272 -3.278 3.284 1.00 13.22 H new ATOM 0 HB3 ALA A 35 0.267 -2.385 3.352 1.00 13.22 H new ATOM 531 N LEU A 36 0.450 0.372 2.373 1.00 15.54 N ATOM 532 CA LEU A 36 1.157 1.651 2.606 1.00 31.03 C ATOM 533 C LEU A 36 0.492 2.835 1.868 1.00 71.02 C ATOM 534 O LEU A 36 0.462 3.949 2.394 1.00 43.20 O ATOM 535 CB LEU A 36 2.657 1.516 2.211 1.00 61.34 C ATOM 536 CG LEU A 36 3.507 0.583 3.133 1.00 63.04 C ATOM 537 CD1 LEU A 36 4.940 0.413 2.600 1.00 33.13 C ATOM 538 CD2 LEU A 36 3.512 1.095 4.587 1.00 1.31 C ATOM 0 H LEU A 36 1.001 -0.311 1.853 1.00 15.54 H new ATOM 0 HA LEU A 36 1.091 1.873 3.671 1.00 31.03 H new ATOM 0 HB2 LEU A 36 2.715 1.141 1.189 1.00 61.34 H new ATOM 0 HB3 LEU A 36 3.107 2.509 2.212 1.00 61.34 H new ATOM 0 HG LEU A 36 3.037 -0.401 3.125 1.00 63.04 H new ATOM 0 HD11 LEU A 36 5.501 -0.242 3.267 1.00 33.13 H new ATOM 0 HD12 LEU A 36 4.908 -0.026 1.603 1.00 33.13 H new ATOM 0 HD13 LEU A 36 5.428 1.386 2.552 1.00 33.13 H new ATOM 0 HD21 LEU A 36 4.111 0.427 5.206 1.00 1.31 H new ATOM 0 HD22 LEU A 36 3.938 2.098 4.618 1.00 1.31 H new ATOM 0 HD23 LEU A 36 2.491 1.123 4.966 1.00 1.31 H new ATOM 550 N TRP A 37 -0.049 2.583 0.660 1.00 54.24 N ATOM 551 CA TRP A 37 -0.820 3.603 -0.096 1.00 63.41 C ATOM 552 C TRP A 37 -2.137 3.934 0.638 1.00 52.10 C ATOM 553 O TRP A 37 -2.552 5.090 0.694 1.00 22.01 O ATOM 554 CB TRP A 37 -1.122 3.127 -1.547 1.00 51.25 C ATOM 555 CG TRP A 37 0.050 3.123 -2.507 1.00 1.21 C ATOM 556 CD1 TRP A 37 1.379 3.048 -2.212 1.00 55.02 C ATOM 557 CD2 TRP A 37 -0.028 3.178 -3.939 1.00 50.52 C ATOM 558 NE1 TRP A 37 2.123 3.069 -3.364 1.00 24.54 N ATOM 559 CE2 TRP A 37 1.286 3.143 -4.435 1.00 12.12 C ATOM 560 CE3 TRP A 37 -1.086 3.258 -4.849 1.00 72.34 C ATOM 561 CZ2 TRP A 37 1.573 3.184 -5.794 1.00 41.23 C ATOM 562 CZ3 TRP A 37 -0.804 3.298 -6.197 1.00 70.12 C ATOM 563 CH2 TRP A 37 0.517 3.261 -6.659 1.00 52.25 C ATOM 0 H TRP A 37 0.031 1.685 0.183 1.00 54.24 H new ATOM 0 HA TRP A 37 -0.209 4.503 -0.157 1.00 63.41 H new ATOM 0 HB2 TRP A 37 -1.529 2.117 -1.499 1.00 51.25 H new ATOM 0 HB3 TRP A 37 -1.902 3.765 -1.962 1.00 51.25 H new ATOM 0 HD1 TRP A 37 1.787 2.982 -1.214 1.00 55.02 H new ATOM 0 HE1 TRP A 37 3.141 3.035 -3.411 1.00 24.54 H new ATOM 0 HE3 TRP A 37 -2.108 3.288 -4.501 1.00 72.34 H new ATOM 0 HZ2 TRP A 37 2.591 3.156 -6.153 1.00 41.23 H new ATOM 0 HZ3 TRP A 37 -1.614 3.359 -6.908 1.00 70.12 H new ATOM 0 HH2 TRP A 37 0.706 3.294 -7.722 1.00 52.25 H new ATOM 574 N GLN A 38 -2.760 2.904 1.236 1.00 2.33 N ATOM 575 CA GLN A 38 -4.030 3.051 1.984 1.00 0.45 C ATOM 576 C GLN A 38 -3.828 3.767 3.334 1.00 42.50 C ATOM 577 O GLN A 38 -4.789 4.283 3.910 1.00 54.34 O ATOM 578 CB GLN A 38 -4.701 1.663 2.164 1.00 34.22 C ATOM 579 CG GLN A 38 -5.100 1.008 0.822 1.00 0.11 C ATOM 580 CD GLN A 38 -5.689 -0.399 0.936 1.00 4.21 C ATOM 581 OE1 GLN A 38 -6.345 -0.736 1.917 1.00 30.10 O ATOM 582 NE2 GLN A 38 -5.450 -1.235 -0.070 1.00 60.33 N ATOM 0 H GLN A 38 -2.403 1.949 1.217 1.00 2.33 H new ATOM 0 HA GLN A 38 -4.697 3.685 1.400 1.00 0.45 H new ATOM 0 HB2 GLN A 38 -4.018 1.001 2.696 1.00 34.22 H new ATOM 0 HB3 GLN A 38 -5.589 1.772 2.787 1.00 34.22 H new ATOM 0 HG2 GLN A 38 -5.827 1.650 0.324 1.00 0.11 H new ATOM 0 HG3 GLN A 38 -4.220 0.966 0.180 1.00 0.11 H new ATOM 0 HE21 GLN A 38 -4.901 -0.925 -0.872 1.00 60.33 H new ATOM 0 HE22 GLN A 38 -5.816 -2.187 -0.040 1.00 60.33 H new ATOM 591 N GLN A 39 -2.573 3.793 3.817 1.00 42.33 N ATOM 592 CA GLN A 39 -2.190 4.524 5.037 1.00 41.25 C ATOM 593 C GLN A 39 -1.892 6.004 4.709 1.00 20.24 C ATOM 594 O GLN A 39 -2.536 6.913 5.242 1.00 61.30 O ATOM 595 CB GLN A 39 -0.951 3.856 5.696 1.00 0.45 C ATOM 596 CG GLN A 39 -1.153 2.389 6.128 1.00 74.12 C ATOM 597 CD GLN A 39 -2.248 2.162 7.176 1.00 64.34 C ATOM 598 OE1 GLN A 39 -2.915 1.129 7.175 1.00 21.00 O ATOM 599 NE2 GLN A 39 -2.416 3.088 8.105 1.00 41.43 N ATOM 0 H GLN A 39 -1.795 3.307 3.371 1.00 42.33 H new ATOM 0 HA GLN A 39 -3.022 4.488 5.740 1.00 41.25 H new ATOM 0 HB2 GLN A 39 -0.117 3.901 4.995 1.00 0.45 H new ATOM 0 HB3 GLN A 39 -0.664 4.440 6.570 1.00 0.45 H new ATOM 0 HG2 GLN A 39 -1.390 1.796 5.244 1.00 74.12 H new ATOM 0 HG3 GLN A 39 -0.210 2.010 6.523 1.00 74.12 H new ATOM 0 HE21 GLN A 39 -1.852 3.937 8.086 1.00 41.43 H new ATOM 0 HE22 GLN A 39 -3.110 2.953 8.840 1.00 41.43 H new ATOM 608 N LEU A 40 -0.921 6.217 3.795 1.00 3.11 N ATOM 609 CA LEU A 40 -0.419 7.554 3.413 1.00 53.24 C ATOM 610 C LEU A 40 -1.491 8.386 2.685 1.00 52.00 C ATOM 611 O LEU A 40 -1.818 9.503 3.118 1.00 33.43 O ATOM 612 CB LEU A 40 0.861 7.393 2.534 1.00 74.24 C ATOM 613 CG LEU A 40 2.210 7.177 3.302 1.00 21.41 C ATOM 614 CD1 LEU A 40 2.612 8.443 4.102 1.00 42.35 C ATOM 615 CD2 LEU A 40 2.184 5.922 4.215 1.00 42.14 C ATOM 0 H LEU A 40 -0.459 5.457 3.296 1.00 3.11 H new ATOM 0 HA LEU A 40 -0.167 8.100 4.322 1.00 53.24 H new ATOM 0 HB2 LEU A 40 0.711 6.547 1.863 1.00 74.24 H new ATOM 0 HB3 LEU A 40 0.961 8.281 1.910 1.00 74.24 H new ATOM 0 HG LEU A 40 2.973 6.997 2.544 1.00 21.41 H new ATOM 0 HD11 LEU A 40 3.552 8.261 4.623 1.00 42.35 H new ATOM 0 HD12 LEU A 40 2.734 9.283 3.418 1.00 42.35 H new ATOM 0 HD13 LEU A 40 1.834 8.677 4.828 1.00 42.35 H new ATOM 0 HD21 LEU A 40 3.143 5.821 4.722 1.00 42.14 H new ATOM 0 HD22 LEU A 40 1.391 6.027 4.956 1.00 42.14 H new ATOM 0 HD23 LEU A 40 1.999 5.035 3.609 1.00 42.14 H new ATOM 627 N LEU A 41 -2.038 7.829 1.584 1.00 35.22 N ATOM 628 CA LEU A 41 -3.080 8.506 0.780 1.00 70.23 C ATOM 629 C LEU A 41 -4.453 8.457 1.486 1.00 33.32 C ATOM 630 O LEU A 41 -5.388 9.142 1.058 1.00 54.24 O ATOM 631 CB LEU A 41 -3.193 7.856 -0.623 1.00 41.42 C ATOM 632 CG LEU A 41 -1.903 7.805 -1.476 1.00 74.03 C ATOM 633 CD1 LEU A 41 -2.103 6.993 -2.774 1.00 24.14 C ATOM 634 CD2 LEU A 41 -1.394 9.226 -1.774 1.00 12.04 C ATOM 0 H LEU A 41 -1.775 6.909 1.230 1.00 35.22 H new ATOM 0 HA LEU A 41 -2.784 9.549 0.670 1.00 70.23 H new ATOM 0 HB2 LEU A 41 -3.557 6.836 -0.496 1.00 41.42 H new ATOM 0 HB3 LEU A 41 -3.952 8.397 -1.188 1.00 41.42 H new ATOM 0 HG LEU A 41 -1.141 7.286 -0.894 1.00 74.03 H new ATOM 0 HD11 LEU A 41 -1.174 6.982 -3.343 1.00 24.14 H new ATOM 0 HD12 LEU A 41 -2.387 5.971 -2.524 1.00 24.14 H new ATOM 0 HD13 LEU A 41 -2.890 7.452 -3.373 1.00 24.14 H new ATOM 0 HD21 LEU A 41 -0.486 9.169 -2.375 1.00 12.04 H new ATOM 0 HD22 LEU A 41 -2.157 9.779 -2.322 1.00 12.04 H new ATOM 0 HD23 LEU A 41 -1.177 9.739 -0.837 1.00 12.04 H new ATOM 646 N SER A 42 -4.554 7.615 2.545 1.00 20.12 N ATOM 647 CA SER A 42 -5.766 7.473 3.384 1.00 20.24 C ATOM 648 C SER A 42 -6.945 6.908 2.557 1.00 22.53 C ATOM 649 O SER A 42 -8.098 7.321 2.724 1.00 31.52 O ATOM 650 CB SER A 42 -6.121 8.835 4.059 1.00 50.24 C ATOM 651 OG SER A 42 -4.999 9.364 4.752 1.00 21.51 O ATOM 0 H SER A 42 -3.788 7.011 2.842 1.00 20.12 H new ATOM 0 HA SER A 42 -5.563 6.756 4.179 1.00 20.24 H new ATOM 0 HB2 SER A 42 -6.454 9.545 3.302 1.00 50.24 H new ATOM 0 HB3 SER A 42 -6.950 8.697 4.753 1.00 50.24 H new ATOM 0 HG SER A 42 -5.243 10.218 5.166 1.00 21.51 H new ATOM 657 N THR A 43 -6.643 5.900 1.712 1.00 74.42 N ATOM 658 CA THR A 43 -7.596 5.349 0.729 1.00 15.14 C ATOM 659 C THR A 43 -8.249 4.070 1.263 1.00 0.14 C ATOM 660 O THR A 43 -7.680 3.385 2.122 1.00 71.40 O ATOM 661 CB THR A 43 -6.879 5.032 -0.632 1.00 13.14 C ATOM 662 OG1 THR A 43 -5.917 3.982 -0.465 1.00 63.00 O ATOM 663 CG2 THR A 43 -6.158 6.260 -1.191 1.00 3.04 C ATOM 0 H THR A 43 -5.730 5.446 1.693 1.00 74.42 H new ATOM 0 HA THR A 43 -8.365 6.103 0.561 1.00 15.14 H new ATOM 0 HB THR A 43 -7.656 4.724 -1.332 1.00 13.14 H new ATOM 0 HG1 THR A 43 -5.013 4.347 -0.566 1.00 63.00 H new ATOM 0 HG21 THR A 43 -5.674 6.001 -2.133 1.00 3.04 H new ATOM 0 HG22 THR A 43 -6.879 7.059 -1.362 1.00 3.04 H new ATOM 0 HG23 THR A 43 -5.406 6.596 -0.477 1.00 3.04 H new ATOM 671 N GLY A 44 -9.450 3.762 0.737 1.00 53.13 N ATOM 672 CA GLY A 44 -10.146 2.524 1.068 1.00 64.52 C ATOM 673 C GLY A 44 -9.500 1.326 0.393 1.00 21.32 C ATOM 674 O GLY A 44 -9.210 0.318 1.043 1.00 0.01 O ATOM 0 H GLY A 44 -9.951 4.361 0.081 1.00 53.13 H new ATOM 0 HA2 GLY A 44 -10.142 2.380 2.149 1.00 64.52 H new ATOM 0 HA3 GLY A 44 -11.189 2.598 0.760 1.00 64.52 H new ATOM 678 N ASN A 45 -9.253 1.456 -0.925 1.00 43.32 N ATOM 679 CA ASN A 45 -8.583 0.425 -1.733 1.00 33.54 C ATOM 680 C ASN A 45 -7.650 1.087 -2.761 1.00 32.40 C ATOM 681 O ASN A 45 -7.905 2.199 -3.228 1.00 42.11 O ATOM 682 CB ASN A 45 -9.623 -0.481 -2.461 1.00 62.20 C ATOM 683 CG ASN A 45 -10.384 0.233 -3.587 1.00 2.21 C ATOM 684 OD1 ASN A 45 -10.007 0.161 -4.756 1.00 4.40 O ATOM 685 ND2 ASN A 45 -11.425 0.967 -3.240 1.00 11.40 N ATOM 0 H ASN A 45 -9.515 2.284 -1.459 1.00 43.32 H new ATOM 0 HA ASN A 45 -7.995 -0.203 -1.064 1.00 33.54 H new ATOM 0 HB2 ASN A 45 -9.109 -1.348 -2.875 1.00 62.20 H new ATOM 0 HB3 ASN A 45 -10.340 -0.855 -1.730 1.00 62.20 H new ATOM 0 HD21 ASN A 45 -11.938 1.492 -3.948 1.00 11.40 H new ATOM 0 HD22 ASN A 45 -11.717 1.009 -2.263 1.00 11.40 H new ATOM 692 N VAL A 46 -6.543 0.411 -3.048 1.00 23.21 N ATOM 693 CA VAL A 46 -5.668 0.702 -4.194 1.00 42.32 C ATOM 694 C VAL A 46 -5.292 -0.638 -4.842 1.00 61.44 C ATOM 695 O VAL A 46 -5.061 -1.633 -4.133 1.00 22.00 O ATOM 696 CB VAL A 46 -4.383 1.508 -3.788 1.00 5.41 C ATOM 697 CG1 VAL A 46 -4.704 2.989 -3.482 1.00 5.20 C ATOM 698 CG2 VAL A 46 -3.678 0.841 -2.595 1.00 21.14 C ATOM 0 H VAL A 46 -6.216 -0.372 -2.483 1.00 23.21 H new ATOM 0 HA VAL A 46 -6.203 1.339 -4.898 1.00 42.32 H new ATOM 0 HB VAL A 46 -3.705 1.495 -4.642 1.00 5.41 H new ATOM 0 HG11 VAL A 46 -3.788 3.510 -3.205 1.00 5.20 H new ATOM 0 HG12 VAL A 46 -5.135 3.458 -4.366 1.00 5.20 H new ATOM 0 HG13 VAL A 46 -5.416 3.044 -2.658 1.00 5.20 H new ATOM 0 HG21 VAL A 46 -2.790 1.415 -2.330 1.00 21.14 H new ATOM 0 HG22 VAL A 46 -4.357 0.808 -1.743 1.00 21.14 H new ATOM 0 HG23 VAL A 46 -3.386 -0.174 -2.866 1.00 21.14 H new ATOM 708 N THR A 47 -5.247 -0.669 -6.176 1.00 73.01 N ATOM 709 CA THR A 47 -5.085 -1.911 -6.951 1.00 43.44 C ATOM 710 C THR A 47 -3.905 -1.816 -7.930 1.00 65.32 C ATOM 711 O THR A 47 -3.242 -0.781 -7.997 1.00 75.51 O ATOM 712 CB THR A 47 -6.420 -2.248 -7.687 1.00 32.54 C ATOM 713 OG1 THR A 47 -6.810 -1.180 -8.559 1.00 12.41 O ATOM 714 CG2 THR A 47 -7.549 -2.530 -6.679 1.00 33.43 C ATOM 0 H THR A 47 -5.322 0.167 -6.755 1.00 73.01 H new ATOM 0 HA THR A 47 -4.853 -2.724 -6.264 1.00 43.44 H new ATOM 0 HB THR A 47 -6.247 -3.144 -8.283 1.00 32.54 H new ATOM 0 HG1 THR A 47 -6.338 -0.360 -8.304 1.00 12.41 H new ATOM 0 HG21 THR A 47 -8.468 -2.762 -7.217 1.00 33.43 H new ATOM 0 HG22 THR A 47 -7.273 -3.377 -6.051 1.00 33.43 H new ATOM 0 HG23 THR A 47 -7.707 -1.651 -6.054 1.00 33.43 H new ATOM 722 N ARG A 48 -3.659 -2.921 -8.674 1.00 44.13 N ATOM 723 CA ARG A 48 -2.469 -3.100 -9.538 1.00 34.10 C ATOM 724 C ARG A 48 -2.233 -1.914 -10.502 1.00 73.05 C ATOM 725 O ARG A 48 -1.126 -1.366 -10.544 1.00 4.03 O ATOM 726 CB ARG A 48 -2.617 -4.404 -10.375 1.00 62.33 C ATOM 727 CG ARG A 48 -2.627 -5.718 -9.565 1.00 43.32 C ATOM 728 CD ARG A 48 -3.026 -6.923 -10.447 1.00 52.31 C ATOM 729 NE ARG A 48 -2.945 -8.221 -9.753 1.00 60.02 N ATOM 730 CZ ARG A 48 -1.833 -8.966 -9.652 1.00 75.14 C ATOM 731 NH1 ARG A 48 -0.679 -8.551 -10.163 1.00 61.32 N1+ ATOM 732 NH2 ARG A 48 -1.892 -10.167 -9.111 1.00 4.42 N ATOM 0 H ARG A 48 -4.290 -3.722 -8.691 1.00 44.13 H new ATOM 0 HA ARG A 48 -1.609 -3.158 -8.871 1.00 34.10 H new ATOM 0 HB2 ARG A 48 -3.543 -4.344 -10.948 1.00 62.33 H new ATOM 0 HB3 ARG A 48 -1.799 -4.448 -11.094 1.00 62.33 H new ATOM 0 HG2 ARG A 48 -1.640 -5.890 -9.137 1.00 43.32 H new ATOM 0 HG3 ARG A 48 -3.325 -5.628 -8.732 1.00 43.32 H new ATOM 0 HD2 ARG A 48 -4.045 -6.777 -10.806 1.00 52.31 H new ATOM 0 HD3 ARG A 48 -2.379 -6.949 -11.324 1.00 52.31 H new ATOM 0 HE ARG A 48 -3.795 -8.579 -9.318 1.00 60.02 H new ATOM 0 HH11 ARG A 48 -0.627 -7.652 -10.642 1.00 61.32 H new ATOM 0 HH12 ARG A 48 0.155 -9.131 -10.076 1.00 61.32 H new ATOM 0 HH21 ARG A 48 -2.782 -10.529 -8.770 1.00 4.42 H new ATOM 0 HH22 ARG A 48 -1.047 -10.734 -9.034 1.00 4.42 H new ATOM 746 N GLU A 49 -3.293 -1.503 -11.238 1.00 22.03 N ATOM 747 CA GLU A 49 -3.192 -0.428 -12.258 1.00 45.22 C ATOM 748 C GLU A 49 -3.707 0.922 -11.703 1.00 23.22 C ATOM 749 O GLU A 49 -3.885 1.892 -12.448 1.00 41.24 O ATOM 750 CB GLU A 49 -3.893 -0.843 -13.590 1.00 62.41 C ATOM 751 CG GLU A 49 -3.511 0.024 -14.819 1.00 31.43 C ATOM 752 CD GLU A 49 -4.092 -0.485 -16.145 1.00 0.21 C ATOM 753 OE1 GLU A 49 -3.400 -1.241 -16.859 1.00 1.05 O ATOM 754 OE2 GLU A 49 -5.243 -0.135 -16.477 1.00 70.13 O1- ATOM 0 H GLU A 49 -4.229 -1.899 -11.145 1.00 22.03 H new ATOM 0 HA GLU A 49 -2.138 -0.282 -12.496 1.00 45.22 H new ATOM 0 HB2 GLU A 49 -3.648 -1.883 -13.805 1.00 62.41 H new ATOM 0 HB3 GLU A 49 -4.973 -0.793 -13.448 1.00 62.41 H new ATOM 0 HG2 GLU A 49 -3.854 1.045 -14.652 1.00 31.43 H new ATOM 0 HG3 GLU A 49 -2.425 0.062 -14.901 1.00 31.43 H new ATOM 761 N THR A 50 -3.921 0.988 -10.376 1.00 30.42 N ATOM 762 CA THR A 50 -4.108 2.268 -9.681 1.00 25.33 C ATOM 763 C THR A 50 -2.754 2.987 -9.621 1.00 63.25 C ATOM 764 O THR A 50 -1.745 2.388 -9.220 1.00 33.52 O ATOM 765 CB THR A 50 -4.668 2.076 -8.237 1.00 55.31 C ATOM 766 OG1 THR A 50 -5.935 1.406 -8.305 1.00 31.21 O ATOM 767 CG2 THR A 50 -4.832 3.412 -7.475 1.00 50.50 C ATOM 0 H THR A 50 -3.968 0.170 -9.768 1.00 30.42 H new ATOM 0 HA THR A 50 -4.839 2.859 -10.233 1.00 25.33 H new ATOM 0 HB THR A 50 -3.943 1.478 -7.685 1.00 55.31 H new ATOM 0 HG1 THR A 50 -6.494 1.687 -7.551 1.00 31.21 H new ATOM 0 HG21 THR A 50 -5.225 3.216 -6.477 1.00 50.50 H new ATOM 0 HG22 THR A 50 -3.864 3.905 -7.393 1.00 50.50 H new ATOM 0 HG23 THR A 50 -5.523 4.057 -8.017 1.00 50.50 H new ATOM 775 N ASP A 51 -2.741 4.249 -10.051 1.00 54.25 N ATOM 776 CA ASP A 51 -1.546 5.102 -10.008 1.00 54.15 C ATOM 777 C ASP A 51 -1.577 5.928 -8.726 1.00 2.24 C ATOM 778 O ASP A 51 -2.652 6.355 -8.291 1.00 73.44 O ATOM 779 CB ASP A 51 -1.488 6.060 -11.223 1.00 63.35 C ATOM 780 CG ASP A 51 -1.424 5.368 -12.592 1.00 21.41 C ATOM 781 OD1 ASP A 51 -2.381 4.651 -12.958 1.00 73.24 O ATOM 782 OD2 ASP A 51 -0.440 5.584 -13.332 1.00 14.11 O1- ATOM 0 H ASP A 51 -3.561 4.713 -10.441 1.00 54.25 H new ATOM 0 HA ASP A 51 -0.665 4.461 -10.037 1.00 54.15 H new ATOM 0 HB2 ASP A 51 -2.366 6.706 -11.200 1.00 63.35 H new ATOM 0 HB3 ASP A 51 -0.615 6.704 -11.117 1.00 63.35 H new ATOM 787 N PHE A 52 -0.394 6.153 -8.141 1.00 15.33 N ATOM 788 CA PHE A 52 -0.223 6.975 -6.937 1.00 23.21 C ATOM 789 C PHE A 52 -0.714 8.410 -7.197 1.00 74.55 C ATOM 790 O PHE A 52 -1.476 8.977 -6.410 1.00 35.40 O ATOM 791 CB PHE A 52 1.279 6.983 -6.536 1.00 13.50 C ATOM 792 CG PHE A 52 1.579 7.652 -5.203 1.00 55.14 C ATOM 793 CD1 PHE A 52 1.932 9.003 -5.129 1.00 1.13 C ATOM 794 CD2 PHE A 52 1.509 6.925 -4.018 1.00 14.22 C ATOM 795 CE1 PHE A 52 2.186 9.598 -3.913 1.00 74.22 C ATOM 796 CE2 PHE A 52 1.767 7.524 -2.807 1.00 12.12 C ATOM 797 CZ PHE A 52 2.109 8.857 -2.755 1.00 55.42 C ATOM 0 H PHE A 52 0.481 5.765 -8.494 1.00 15.33 H new ATOM 0 HA PHE A 52 -0.814 6.555 -6.123 1.00 23.21 H new ATOM 0 HB2 PHE A 52 1.636 5.954 -6.499 1.00 13.50 H new ATOM 0 HB3 PHE A 52 1.847 7.489 -7.317 1.00 13.50 H new ATOM 0 HD1 PHE A 52 2.006 9.586 -6.035 1.00 1.13 H new ATOM 0 HD2 PHE A 52 1.249 5.877 -4.050 1.00 14.22 H new ATOM 0 HE1 PHE A 52 2.445 10.645 -3.868 1.00 74.22 H new ATOM 0 HE2 PHE A 52 1.701 6.948 -1.896 1.00 12.12 H new ATOM 0 HZ PHE A 52 2.317 9.323 -1.803 1.00 55.42 H new ATOM 807 N PHE A 53 -0.285 8.949 -8.346 1.00 45.50 N ATOM 808 CA PHE A 53 -0.515 10.347 -8.733 1.00 72.24 C ATOM 809 C PHE A 53 -1.957 10.560 -9.235 1.00 45.11 C ATOM 810 O PHE A 53 -2.550 11.620 -9.006 1.00 52.24 O ATOM 811 CB PHE A 53 0.529 10.753 -9.806 1.00 3.44 C ATOM 812 CG PHE A 53 1.976 10.569 -9.340 1.00 60.41 C ATOM 813 CD1 PHE A 53 2.621 11.553 -8.589 1.00 22.42 C ATOM 814 CD2 PHE A 53 2.685 9.394 -9.626 1.00 24.44 C ATOM 815 CE1 PHE A 53 3.923 11.379 -8.155 1.00 54.35 C ATOM 816 CE2 PHE A 53 3.987 9.226 -9.191 1.00 64.41 C ATOM 817 CZ PHE A 53 4.604 10.213 -8.449 1.00 3.13 C ATOM 0 H PHE A 53 0.239 8.419 -9.042 1.00 45.50 H new ATOM 0 HA PHE A 53 -0.392 10.987 -7.859 1.00 72.24 H new ATOM 0 HB2 PHE A 53 0.366 10.159 -10.705 1.00 3.44 H new ATOM 0 HB3 PHE A 53 0.372 11.796 -10.080 1.00 3.44 H new ATOM 0 HD1 PHE A 53 2.096 12.464 -8.343 1.00 22.42 H new ATOM 0 HD2 PHE A 53 2.208 8.609 -10.194 1.00 24.44 H new ATOM 0 HE1 PHE A 53 4.409 12.157 -7.585 1.00 54.35 H new ATOM 0 HE2 PHE A 53 4.523 8.320 -9.433 1.00 64.41 H new ATOM 0 HZ PHE A 53 5.616 10.074 -8.099 1.00 3.13 H new ATOM 827 N GLN A 54 -2.518 9.528 -9.900 1.00 1.01 N ATOM 828 CA GLN A 54 -3.928 9.536 -10.357 1.00 74.21 C ATOM 829 C GLN A 54 -4.894 9.418 -9.157 1.00 71.10 C ATOM 830 O GLN A 54 -6.011 9.941 -9.195 1.00 22.35 O ATOM 831 CB GLN A 54 -4.173 8.388 -11.363 1.00 70.42 C ATOM 832 CG GLN A 54 -5.601 8.289 -11.950 1.00 2.40 C ATOM 833 CD GLN A 54 -5.976 9.466 -12.856 1.00 13.42 C ATOM 834 OE1 GLN A 54 -6.514 10.481 -12.405 1.00 42.14 O ATOM 835 NE2 GLN A 54 -5.698 9.334 -14.145 1.00 41.44 N ATOM 0 H GLN A 54 -2.014 8.673 -10.134 1.00 1.01 H new ATOM 0 HA GLN A 54 -4.121 10.485 -10.857 1.00 74.21 H new ATOM 0 HB2 GLN A 54 -3.470 8.500 -12.188 1.00 70.42 H new ATOM 0 HB3 GLN A 54 -3.939 7.444 -10.870 1.00 70.42 H new ATOM 0 HG2 GLN A 54 -5.688 7.363 -12.518 1.00 2.40 H new ATOM 0 HG3 GLN A 54 -6.318 8.229 -11.131 1.00 2.40 H new ATOM 0 HE21 GLN A 54 -5.253 8.482 -14.486 1.00 41.44 H new ATOM 0 HE22 GLN A 54 -5.929 10.084 -14.796 1.00 41.44 H new ATOM 844 N GLN A 55 -4.434 8.734 -8.089 1.00 65.50 N ATOM 845 CA GLN A 55 -5.200 8.589 -6.833 1.00 4.31 C ATOM 846 C GLN A 55 -5.290 9.944 -6.087 1.00 22.01 C ATOM 847 O GLN A 55 -6.159 10.137 -5.234 1.00 34.43 O ATOM 848 CB GLN A 55 -4.541 7.495 -5.931 1.00 23.10 C ATOM 849 CG GLN A 55 -5.341 7.133 -4.659 1.00 62.41 C ATOM 850 CD GLN A 55 -6.676 6.431 -4.931 1.00 45.42 C ATOM 851 OE1 GLN A 55 -6.814 5.649 -5.871 1.00 53.43 O ATOM 852 NE2 GLN A 55 -7.679 6.715 -4.117 1.00 21.41 N ATOM 0 H GLN A 55 -3.526 8.269 -8.072 1.00 65.50 H new ATOM 0 HA GLN A 55 -6.216 8.275 -7.073 1.00 4.31 H new ATOM 0 HB2 GLN A 55 -4.401 6.591 -6.524 1.00 23.10 H new ATOM 0 HB3 GLN A 55 -3.550 7.838 -5.634 1.00 23.10 H new ATOM 0 HG2 GLN A 55 -4.727 6.489 -4.029 1.00 62.41 H new ATOM 0 HG3 GLN A 55 -5.532 8.044 -4.093 1.00 62.41 H new ATOM 0 HE21 GLN A 55 -7.540 7.366 -3.345 1.00 21.41 H new ATOM 0 HE22 GLN A 55 -8.591 6.282 -4.262 1.00 21.41 H new ATOM 861 N GLY A 56 -4.383 10.877 -6.426 1.00 32.24 N ATOM 862 CA GLY A 56 -4.361 12.213 -5.819 1.00 41.52 C ATOM 863 C GLY A 56 -3.049 12.498 -5.094 1.00 33.41 C ATOM 864 O GLY A 56 -2.891 13.570 -4.504 1.00 14.03 O ATOM 0 H GLY A 56 -3.653 10.726 -7.122 1.00 32.24 H new ATOM 0 HA2 GLY A 56 -4.516 12.964 -6.593 1.00 41.52 H new ATOM 0 HA3 GLY A 56 -5.189 12.304 -5.116 1.00 41.52 H new ATOM 868 N GLY A 57 -2.117 11.519 -5.122 1.00 3.33 N ATOM 869 CA GLY A 57 -0.798 11.664 -4.497 1.00 61.32 C ATOM 870 C GLY A 57 0.144 12.537 -5.312 1.00 54.21 C ATOM 871 O GLY A 57 -0.105 12.807 -6.487 1.00 41.51 O ATOM 0 H GLY A 57 -2.263 10.617 -5.576 1.00 3.33 H new ATOM 0 HA2 GLY A 57 -0.917 12.094 -3.503 1.00 61.32 H new ATOM 0 HA3 GLY A 57 -0.352 10.678 -4.366 1.00 61.32 H new ATOM 875 N ASP A 58 1.229 12.977 -4.685 1.00 1.54 N ATOM 876 CA ASP A 58 2.224 13.892 -5.297 1.00 52.00 C ATOM 877 C ASP A 58 3.634 13.428 -4.910 1.00 42.45 C ATOM 878 O ASP A 58 3.773 12.643 -3.979 1.00 2.52 O ATOM 879 CB ASP A 58 1.930 15.344 -4.823 1.00 33.24 C ATOM 880 CG ASP A 58 3.041 16.373 -5.113 1.00 13.43 C ATOM 881 OD1 ASP A 58 3.639 16.896 -4.152 1.00 33.43 O ATOM 882 OD2 ASP A 58 3.332 16.654 -6.298 1.00 24.25 O1- ATOM 0 H ASP A 58 1.458 12.714 -3.727 1.00 1.54 H new ATOM 0 HA ASP A 58 2.157 13.876 -6.385 1.00 52.00 H new ATOM 0 HB2 ASP A 58 1.010 15.684 -5.299 1.00 33.24 H new ATOM 0 HB3 ASP A 58 1.746 15.327 -3.749 1.00 33.24 H new ATOM 887 N SER A 59 4.657 13.926 -5.633 1.00 60.21 N ATOM 888 CA SER A 59 6.065 13.535 -5.460 1.00 54.11 C ATOM 889 C SER A 59 6.591 13.761 -4.021 1.00 51.42 C ATOM 890 O SER A 59 7.471 13.017 -3.568 1.00 32.40 O ATOM 891 CB SER A 59 6.930 14.286 -6.490 1.00 62.22 C ATOM 892 OG SER A 59 6.714 15.686 -6.421 1.00 1.02 O ATOM 0 H SER A 59 4.523 14.623 -6.365 1.00 60.21 H new ATOM 0 HA SER A 59 6.132 12.461 -5.631 1.00 54.11 H new ATOM 0 HB2 SER A 59 7.983 14.069 -6.311 1.00 62.22 H new ATOM 0 HB3 SER A 59 6.697 13.929 -7.493 1.00 62.22 H new ATOM 0 HG SER A 59 7.277 16.137 -7.084 1.00 1.02 H new ATOM 898 N LEU A 60 6.028 14.759 -3.303 1.00 4.34 N ATOM 899 CA LEU A 60 6.372 15.032 -1.893 1.00 53.11 C ATOM 900 C LEU A 60 5.852 13.880 -1.004 1.00 0.24 C ATOM 901 O LEU A 60 6.608 13.299 -0.216 1.00 11.31 O ATOM 902 CB LEU A 60 5.793 16.429 -1.468 1.00 71.23 C ATOM 903 CG LEU A 60 6.203 17.017 -0.062 1.00 73.24 C ATOM 904 CD1 LEU A 60 5.381 16.438 1.105 1.00 73.34 C ATOM 905 CD2 LEU A 60 7.719 16.860 0.198 1.00 2.34 C ATOM 0 H LEU A 60 5.326 15.394 -3.684 1.00 4.34 H new ATOM 0 HA LEU A 60 7.454 15.079 -1.767 1.00 53.11 H new ATOM 0 HB2 LEU A 60 6.084 17.154 -2.228 1.00 71.23 H new ATOM 0 HB3 LEU A 60 4.706 16.359 -1.494 1.00 71.23 H new ATOM 0 HG LEU A 60 5.969 18.081 -0.106 1.00 73.24 H new ATOM 0 HD11 LEU A 60 5.714 16.885 2.042 1.00 73.34 H new ATOM 0 HD12 LEU A 60 4.325 16.661 0.952 1.00 73.34 H new ATOM 0 HD13 LEU A 60 5.521 15.358 1.148 1.00 73.34 H new ATOM 0 HD21 LEU A 60 7.966 17.276 1.175 1.00 2.34 H new ATOM 0 HD22 LEU A 60 7.984 15.803 0.176 1.00 2.34 H new ATOM 0 HD23 LEU A 60 8.277 17.390 -0.573 1.00 2.34 H new ATOM 917 N LEU A 61 4.558 13.548 -1.184 1.00 23.13 N ATOM 918 CA LEU A 61 3.880 12.434 -0.483 1.00 75.35 C ATOM 919 C LEU A 61 4.530 11.087 -0.898 1.00 3.34 C ATOM 920 O LEU A 61 4.591 10.146 -0.108 1.00 4.34 O ATOM 921 CB LEU A 61 2.341 12.464 -0.813 1.00 22.23 C ATOM 922 CG LEU A 61 1.351 11.974 0.302 1.00 3.41 C ATOM 923 CD1 LEU A 61 -0.109 12.314 -0.061 1.00 30.44 C ATOM 924 CD2 LEU A 61 1.493 10.470 0.587 1.00 32.52 C ATOM 0 H LEU A 61 3.946 14.050 -1.827 1.00 23.13 H new ATOM 0 HA LEU A 61 3.994 12.543 0.595 1.00 75.35 H new ATOM 0 HB2 LEU A 61 2.073 13.488 -1.075 1.00 22.23 H new ATOM 0 HB3 LEU A 61 2.176 11.854 -1.701 1.00 22.23 H new ATOM 0 HG LEU A 61 1.619 12.508 1.214 1.00 3.41 H new ATOM 0 HD11 LEU A 61 -0.772 11.963 0.730 1.00 30.44 H new ATOM 0 HD12 LEU A 61 -0.215 13.393 -0.170 1.00 30.44 H new ATOM 0 HD13 LEU A 61 -0.374 11.827 -0.999 1.00 30.44 H new ATOM 0 HD21 LEU A 61 0.787 10.179 1.365 1.00 32.52 H new ATOM 0 HD22 LEU A 61 1.284 9.906 -0.322 1.00 32.52 H new ATOM 0 HD23 LEU A 61 2.509 10.257 0.920 1.00 32.52 H new ATOM 936 N ALA A 62 5.052 11.048 -2.135 1.00 33.11 N ATOM 937 CA ALA A 62 5.670 9.859 -2.728 1.00 42.11 C ATOM 938 C ALA A 62 7.066 9.613 -2.156 1.00 72.13 C ATOM 939 O ALA A 62 7.506 8.477 -2.098 1.00 22.43 O ATOM 940 CB ALA A 62 5.719 10.009 -4.248 1.00 71.54 C ATOM 0 H ALA A 62 5.055 11.856 -2.758 1.00 33.11 H new ATOM 0 HA ALA A 62 5.062 8.990 -2.477 1.00 42.11 H new ATOM 0 HB1 ALA A 62 6.179 9.123 -4.686 1.00 71.54 H new ATOM 0 HB2 ALA A 62 4.706 10.121 -4.635 1.00 71.54 H new ATOM 0 HB3 ALA A 62 6.307 10.889 -4.508 1.00 71.54 H new ATOM 946 N THR A 63 7.754 10.695 -1.743 1.00 51.40 N ATOM 947 CA THR A 63 9.042 10.607 -1.031 1.00 42.43 C ATOM 948 C THR A 63 8.825 10.031 0.394 1.00 34.11 C ATOM 949 O THR A 63 9.691 9.337 0.948 1.00 41.22 O ATOM 950 CB THR A 63 9.734 12.015 -0.978 1.00 51.23 C ATOM 951 OG1 THR A 63 9.964 12.483 -2.323 1.00 2.45 O ATOM 952 CG2 THR A 63 11.075 11.997 -0.224 1.00 61.44 C ATOM 0 H THR A 63 7.433 11.651 -1.893 1.00 51.40 H new ATOM 0 HA THR A 63 9.703 9.931 -1.573 1.00 42.43 H new ATOM 0 HB THR A 63 9.062 12.680 -0.436 1.00 51.23 H new ATOM 0 HG1 THR A 63 9.104 12.652 -2.762 1.00 2.45 H new ATOM 0 HG21 THR A 63 11.504 12.999 -0.221 1.00 61.44 H new ATOM 0 HG22 THR A 63 10.911 11.670 0.803 1.00 61.44 H new ATOM 0 HG23 THR A 63 11.761 11.309 -0.718 1.00 61.44 H new ATOM 960 N ARG A 64 7.631 10.302 0.959 1.00 32.53 N ATOM 961 CA ARG A 64 7.230 9.801 2.285 1.00 54.11 C ATOM 962 C ARG A 64 6.767 8.336 2.193 1.00 75.34 C ATOM 963 O ARG A 64 7.004 7.535 3.105 1.00 4.55 O ATOM 964 CB ARG A 64 6.114 10.694 2.886 1.00 3.03 C ATOM 965 CG ARG A 64 6.464 12.202 2.890 1.00 44.35 C ATOM 966 CD ARG A 64 5.681 13.013 3.940 1.00 12.02 C ATOM 967 NE ARG A 64 6.021 14.447 3.881 1.00 13.42 N ATOM 968 CZ ARG A 64 7.176 14.992 4.309 1.00 34.45 C ATOM 969 NH1 ARG A 64 8.151 14.254 4.842 1.00 52.03 N1+ ATOM 970 NH2 ARG A 64 7.363 16.295 4.187 1.00 4.03 N ATOM 0 H ARG A 64 6.919 10.875 0.507 1.00 32.53 H new ATOM 0 HA ARG A 64 8.095 9.842 2.947 1.00 54.11 H new ATOM 0 HB2 ARG A 64 5.195 10.544 2.319 1.00 3.03 H new ATOM 0 HB3 ARG A 64 5.914 10.373 3.908 1.00 3.03 H new ATOM 0 HG2 ARG A 64 7.532 12.318 3.075 1.00 44.35 H new ATOM 0 HG3 ARG A 64 6.265 12.615 1.901 1.00 44.35 H new ATOM 0 HD2 ARG A 64 4.611 12.885 3.776 1.00 12.02 H new ATOM 0 HD3 ARG A 64 5.899 12.627 4.936 1.00 12.02 H new ATOM 0 HE ARG A 64 5.325 15.077 3.484 1.00 13.42 H new ATOM 0 HH11 ARG A 64 8.034 13.245 4.935 1.00 52.03 H new ATOM 0 HH12 ARG A 64 9.014 14.699 5.156 1.00 52.03 H new ATOM 0 HH21 ARG A 64 6.636 16.878 3.772 1.00 4.03 H new ATOM 0 HH22 ARG A 64 8.234 16.717 4.508 1.00 4.03 H new ATOM 984 N LEU A 65 6.123 8.010 1.058 1.00 23.21 N ATOM 985 CA LEU A 65 5.633 6.663 0.758 1.00 72.34 C ATOM 986 C LEU A 65 6.831 5.725 0.538 1.00 54.43 C ATOM 987 O LEU A 65 6.909 4.662 1.159 1.00 25.32 O ATOM 988 CB LEU A 65 4.680 6.710 -0.481 1.00 22.14 C ATOM 989 CG LEU A 65 3.908 5.390 -0.863 1.00 24.14 C ATOM 990 CD1 LEU A 65 4.769 4.399 -1.677 1.00 70.21 C ATOM 991 CD2 LEU A 65 3.320 4.712 0.396 1.00 24.43 C ATOM 0 H LEU A 65 5.929 8.685 0.319 1.00 23.21 H new ATOM 0 HA LEU A 65 5.055 6.273 1.596 1.00 72.34 H new ATOM 0 HB2 LEU A 65 3.941 7.492 -0.306 1.00 22.14 H new ATOM 0 HB3 LEU A 65 5.269 7.016 -1.346 1.00 22.14 H new ATOM 0 HG LEU A 65 3.087 5.689 -1.515 1.00 24.14 H new ATOM 0 HD11 LEU A 65 4.181 3.511 -1.909 1.00 70.21 H new ATOM 0 HD12 LEU A 65 5.091 4.873 -2.604 1.00 70.21 H new ATOM 0 HD13 LEU A 65 5.644 4.112 -1.093 1.00 70.21 H new ATOM 0 HD21 LEU A 65 2.792 3.803 0.107 1.00 24.43 H new ATOM 0 HD22 LEU A 65 4.127 4.459 1.084 1.00 24.43 H new ATOM 0 HD23 LEU A 65 2.626 5.395 0.886 1.00 24.43 H new ATOM 1003 N THR A 66 7.760 6.144 -0.337 1.00 13.30 N ATOM 1004 CA THR A 66 9.011 5.415 -0.593 1.00 12.21 C ATOM 1005 C THR A 66 9.846 5.298 0.702 1.00 63.33 C ATOM 1006 O THR A 66 10.564 4.315 0.907 1.00 13.30 O ATOM 1007 CB THR A 66 9.855 6.115 -1.703 1.00 64.34 C ATOM 1008 OG1 THR A 66 10.083 7.483 -1.355 1.00 64.20 O ATOM 1009 CG2 THR A 66 9.183 6.042 -3.087 1.00 73.01 C ATOM 0 H THR A 66 7.664 6.998 -0.886 1.00 13.30 H new ATOM 0 HA THR A 66 8.746 4.416 -0.939 1.00 12.21 H new ATOM 0 HB THR A 66 10.803 5.581 -1.768 1.00 64.34 H new ATOM 0 HG1 THR A 66 9.254 7.993 -1.472 1.00 64.20 H new ATOM 0 HG21 THR A 66 9.811 6.544 -3.823 1.00 73.01 H new ATOM 0 HG22 THR A 66 9.051 4.998 -3.373 1.00 73.01 H new ATOM 0 HG23 THR A 66 8.210 6.532 -3.045 1.00 73.01 H new ATOM 1017 N GLY A 67 9.716 6.337 1.551 1.00 33.30 N ATOM 1018 CA GLY A 67 10.258 6.356 2.913 1.00 10.21 C ATOM 1019 C GLY A 67 9.801 5.180 3.774 1.00 3.13 C ATOM 1020 O GLY A 67 10.596 4.608 4.522 1.00 60.41 O ATOM 0 H GLY A 67 9.224 7.195 1.301 1.00 33.30 H new ATOM 0 HA2 GLY A 67 11.347 6.355 2.861 1.00 10.21 H new ATOM 0 HA3 GLY A 67 9.963 7.286 3.399 1.00 10.21 H new ATOM 1024 N GLN A 68 8.515 4.819 3.648 1.00 64.34 N ATOM 1025 CA GLN A 68 7.921 3.663 4.351 1.00 53.45 C ATOM 1026 C GLN A 68 8.513 2.337 3.849 1.00 62.14 C ATOM 1027 O GLN A 68 8.801 1.435 4.647 1.00 45.22 O ATOM 1028 CB GLN A 68 6.384 3.666 4.172 1.00 60.11 C ATOM 1029 CG GLN A 68 5.690 4.889 4.800 1.00 51.01 C ATOM 1030 CD GLN A 68 5.834 4.961 6.330 1.00 4.24 C ATOM 1031 OE1 GLN A 68 5.879 3.936 7.020 1.00 22.22 O ATOM 1032 NE2 GLN A 68 5.903 6.164 6.874 1.00 65.31 N ATOM 0 H GLN A 68 7.853 5.319 3.055 1.00 64.34 H new ATOM 0 HA GLN A 68 8.159 3.754 5.411 1.00 53.45 H new ATOM 0 HB2 GLN A 68 6.151 3.634 3.108 1.00 60.11 H new ATOM 0 HB3 GLN A 68 5.974 2.759 4.616 1.00 60.11 H new ATOM 0 HG2 GLN A 68 6.105 5.797 4.361 1.00 51.01 H new ATOM 0 HG3 GLN A 68 4.631 4.866 4.544 1.00 51.01 H new ATOM 0 HE21 GLN A 68 5.864 6.994 6.283 1.00 65.31 H new ATOM 0 HE22 GLN A 68 5.996 6.262 7.885 1.00 65.31 H new ATOM 1041 N LEU A 69 8.708 2.235 2.516 1.00 1.33 N ATOM 1042 CA LEU A 69 9.362 1.064 1.900 1.00 1.03 C ATOM 1043 C LEU A 69 10.808 0.900 2.413 1.00 4.23 C ATOM 1044 O LEU A 69 11.268 -0.232 2.606 1.00 74.44 O ATOM 1045 CB LEU A 69 9.346 1.127 0.342 1.00 24.03 C ATOM 1046 CG LEU A 69 7.998 0.755 -0.372 1.00 51.33 C ATOM 1047 CD1 LEU A 69 7.487 -0.640 0.070 1.00 34.13 C ATOM 1048 CD2 LEU A 69 6.917 1.838 -0.187 1.00 45.31 C ATOM 0 H LEU A 69 8.421 2.950 1.848 1.00 1.33 H new ATOM 0 HA LEU A 69 8.782 0.191 2.199 1.00 1.03 H new ATOM 0 HB2 LEU A 69 9.621 2.138 0.041 1.00 24.03 H new ATOM 0 HB3 LEU A 69 10.123 0.460 -0.032 1.00 24.03 H new ATOM 0 HG LEU A 69 8.212 0.706 -1.440 1.00 51.33 H new ATOM 0 HD11 LEU A 69 6.552 -0.865 -0.444 1.00 34.13 H new ATOM 0 HD12 LEU A 69 8.230 -1.396 -0.182 1.00 34.13 H new ATOM 0 HD13 LEU A 69 7.318 -0.641 1.147 1.00 34.13 H new ATOM 0 HD21 LEU A 69 6.005 1.533 -0.700 1.00 45.31 H new ATOM 0 HD22 LEU A 69 6.710 1.968 0.875 1.00 45.31 H new ATOM 0 HD23 LEU A 69 7.271 2.780 -0.606 1.00 45.31 H new ATOM 1060 N HIS A 70 11.499 2.041 2.648 1.00 74.05 N ATOM 1061 CA HIS A 70 12.892 2.063 3.164 1.00 35.14 C ATOM 1062 C HIS A 70 13.012 1.319 4.510 1.00 54.13 C ATOM 1063 O HIS A 70 13.990 0.600 4.753 1.00 71.21 O ATOM 1064 CB HIS A 70 13.411 3.526 3.319 1.00 55.13 C ATOM 1065 CG HIS A 70 13.631 4.249 2.017 1.00 1.41 C ATOM 1066 ND1 HIS A 70 13.224 5.541 1.783 1.00 15.33 N ATOM 1067 CD2 HIS A 70 14.257 3.860 0.891 1.00 4.13 C ATOM 1068 CE1 HIS A 70 13.580 5.904 0.572 1.00 34.32 C ATOM 1069 NE2 HIS A 70 14.214 4.901 0.011 1.00 61.42 N ATOM 0 H HIS A 70 11.110 2.970 2.486 1.00 74.05 H new ATOM 0 HA HIS A 70 13.511 1.546 2.431 1.00 35.14 H new ATOM 0 HB2 HIS A 70 12.696 4.091 3.918 1.00 55.13 H new ATOM 0 HB3 HIS A 70 14.349 3.509 3.874 1.00 55.13 H new ATOM 0 HD2 HIS A 70 14.712 2.896 0.716 1.00 4.13 H new ATOM 0 HE1 HIS A 70 13.385 6.863 0.116 1.00 34.32 H new ATOM 0 HE2 HIS A 70 14.610 4.900 -0.929 1.00 61.42 H new ATOM 1078 N GLN A 71 11.974 1.477 5.347 1.00 51.42 N ATOM 1079 CA GLN A 71 11.897 0.857 6.686 1.00 45.22 C ATOM 1080 C GLN A 71 11.402 -0.599 6.594 1.00 10.23 C ATOM 1081 O GLN A 71 11.670 -1.410 7.484 1.00 1.43 O ATOM 1082 CB GLN A 71 10.968 1.696 7.588 1.00 34.14 C ATOM 1083 CG GLN A 71 11.394 3.172 7.690 1.00 42.30 C ATOM 1084 CD GLN A 71 10.442 3.994 8.546 1.00 63.32 C ATOM 1085 OE1 GLN A 71 9.467 4.553 8.038 1.00 55.01 O ATOM 1086 NE2 GLN A 71 10.699 4.071 9.846 1.00 73.24 N ATOM 0 H GLN A 71 11.157 2.042 5.115 1.00 51.42 H new ATOM 0 HA GLN A 71 12.895 0.836 7.123 1.00 45.22 H new ATOM 0 HB2 GLN A 71 9.951 1.644 7.200 1.00 34.14 H new ATOM 0 HB3 GLN A 71 10.951 1.260 8.587 1.00 34.14 H new ATOM 0 HG2 GLN A 71 12.398 3.229 8.111 1.00 42.30 H new ATOM 0 HG3 GLN A 71 11.443 3.603 6.690 1.00 42.30 H new ATOM 0 HE21 GLN A 71 11.514 3.596 10.234 1.00 73.24 H new ATOM 0 HE22 GLN A 71 10.081 4.605 10.457 1.00 73.24 H new ATOM 1095 N ALA A 72 10.671 -0.911 5.507 1.00 23.20 N ATOM 1096 CA ALA A 72 10.254 -2.291 5.181 1.00 10.14 C ATOM 1097 C ALA A 72 11.459 -3.135 4.694 1.00 11.15 C ATOM 1098 O ALA A 72 11.370 -4.361 4.613 1.00 32.53 O ATOM 1099 CB ALA A 72 9.135 -2.273 4.120 1.00 20.04 C ATOM 0 H ALA A 72 10.353 -0.217 4.831 1.00 23.20 H new ATOM 0 HA ALA A 72 9.867 -2.756 6.088 1.00 10.14 H new ATOM 0 HB1 ALA A 72 8.837 -3.295 3.888 1.00 20.04 H new ATOM 0 HB2 ALA A 72 8.277 -1.723 4.506 1.00 20.04 H new ATOM 0 HB3 ALA A 72 9.500 -1.788 3.215 1.00 20.04 H new ATOM 1105 N GLY A 73 12.580 -2.457 4.372 1.00 2.24 N ATOM 1106 CA GLY A 73 13.808 -3.128 3.919 1.00 61.24 C ATOM 1107 C GLY A 73 13.938 -3.151 2.404 1.00 11.31 C ATOM 1108 O GLY A 73 14.697 -3.962 1.855 1.00 43.42 O ATOM 0 H GLY A 73 12.656 -1.441 4.419 1.00 2.24 H new ATOM 0 HA2 GLY A 73 14.673 -2.621 4.346 1.00 61.24 H new ATOM 0 HA3 GLY A 73 13.819 -4.151 4.296 1.00 61.24 H new ATOM 1112 N TYR A 74 13.169 -2.283 1.719 1.00 21.33 N ATOM 1113 CA TYR A 74 13.238 -2.091 0.260 1.00 62.10 C ATOM 1114 C TYR A 74 13.601 -0.635 -0.043 1.00 51.04 C ATOM 1115 O TYR A 74 12.886 0.288 0.364 1.00 43.51 O ATOM 1116 CB TYR A 74 11.872 -2.490 -0.400 1.00 12.33 C ATOM 1117 CG TYR A 74 11.677 -4.006 -0.475 1.00 53.31 C ATOM 1118 CD1 TYR A 74 11.906 -4.698 -1.666 1.00 12.54 C ATOM 1119 CD2 TYR A 74 11.321 -4.759 0.653 1.00 53.10 C ATOM 1120 CE1 TYR A 74 11.776 -6.064 -1.732 1.00 52.55 C ATOM 1121 CE2 TYR A 74 11.188 -6.132 0.586 1.00 32.41 C ATOM 1122 CZ TYR A 74 11.423 -6.778 -0.605 1.00 71.23 C ATOM 1123 OH TYR A 74 11.307 -8.154 -0.674 1.00 34.40 O ATOM 0 H TYR A 74 12.474 -1.688 2.170 1.00 21.33 H new ATOM 0 HA TYR A 74 14.010 -2.734 -0.162 1.00 62.10 H new ATOM 0 HB2 TYR A 74 11.054 -2.050 0.171 1.00 12.33 H new ATOM 0 HB3 TYR A 74 11.822 -2.070 -1.405 1.00 12.33 H new ATOM 0 HD1 TYR A 74 12.191 -4.149 -2.552 1.00 12.54 H new ATOM 0 HD2 TYR A 74 11.147 -4.255 1.593 1.00 53.10 H new ATOM 0 HE1 TYR A 74 11.950 -6.579 -2.665 1.00 52.55 H new ATOM 0 HE2 TYR A 74 10.902 -6.694 1.463 1.00 32.41 H new ATOM 0 HH TYR A 74 11.053 -8.505 0.205 1.00 34.40 H new ATOM 1133 N GLU A 75 14.706 -0.415 -0.778 1.00 30.25 N ATOM 1134 CA GLU A 75 15.090 0.926 -1.197 1.00 41.40 C ATOM 1135 C GLU A 75 14.202 1.352 -2.385 1.00 12.03 C ATOM 1136 O GLU A 75 14.316 0.828 -3.505 1.00 11.22 O ATOM 1137 CB GLU A 75 16.608 1.034 -1.531 1.00 4.53 C ATOM 1138 CG GLU A 75 17.130 0.040 -2.598 1.00 64.50 C ATOM 1139 CD GLU A 75 18.359 0.556 -3.365 1.00 52.24 C ATOM 1140 OE1 GLU A 75 19.387 -0.152 -3.446 1.00 24.20 O ATOM 1141 OE2 GLU A 75 18.288 1.688 -3.897 1.00 40.51 O1- ATOM 0 H GLU A 75 15.340 -1.151 -1.088 1.00 30.25 H new ATOM 0 HA GLU A 75 14.929 1.613 -0.366 1.00 41.40 H new ATOM 0 HB2 GLU A 75 16.815 2.048 -1.873 1.00 4.53 H new ATOM 0 HB3 GLU A 75 17.176 0.885 -0.612 1.00 4.53 H new ATOM 0 HG2 GLU A 75 17.383 -0.902 -2.113 1.00 64.50 H new ATOM 0 HG3 GLU A 75 16.331 -0.172 -3.308 1.00 64.50 H new ATOM 1148 N ALA A 76 13.271 2.261 -2.097 1.00 70.33 N ATOM 1149 CA ALA A 76 12.365 2.834 -3.080 1.00 75.30 C ATOM 1150 C ALA A 76 12.759 4.286 -3.314 1.00 43.33 C ATOM 1151 O ALA A 76 12.839 5.066 -2.368 1.00 71.03 O ATOM 1152 CB ALA A 76 10.922 2.715 -2.587 1.00 20.55 C ATOM 0 H ALA A 76 13.126 2.624 -1.155 1.00 70.33 H new ATOM 0 HA ALA A 76 12.434 2.295 -4.025 1.00 75.30 H new ATOM 0 HB1 ALA A 76 10.248 3.146 -3.327 1.00 20.55 H new ATOM 0 HB2 ALA A 76 10.674 1.664 -2.438 1.00 20.55 H new ATOM 0 HB3 ALA A 76 10.815 3.250 -1.644 1.00 20.55 H new ATOM 1158 N GLN A 77 13.057 4.627 -4.561 1.00 34.23 N ATOM 1159 CA GLN A 77 13.412 5.993 -4.954 1.00 51.31 C ATOM 1160 C GLN A 77 12.161 6.687 -5.488 1.00 12.24 C ATOM 1161 O GLN A 77 11.188 6.019 -5.881 1.00 53.11 O ATOM 1162 CB GLN A 77 14.539 5.961 -6.031 1.00 13.23 C ATOM 1163 CG GLN A 77 15.746 5.050 -5.672 1.00 44.22 C ATOM 1164 CD GLN A 77 16.444 5.401 -4.350 1.00 14.22 C ATOM 1165 OE1 GLN A 77 16.494 6.563 -3.934 1.00 54.35 O ATOM 1166 NE2 GLN A 77 17.000 4.399 -3.682 1.00 65.53 N ATOM 0 H GLN A 77 13.061 3.963 -5.336 1.00 34.23 H new ATOM 0 HA GLN A 77 13.789 6.548 -4.095 1.00 51.31 H new ATOM 0 HB2 GLN A 77 14.113 5.623 -6.975 1.00 13.23 H new ATOM 0 HB3 GLN A 77 14.901 6.977 -6.190 1.00 13.23 H new ATOM 0 HG2 GLN A 77 15.402 4.017 -5.622 1.00 44.22 H new ATOM 0 HG3 GLN A 77 16.477 5.104 -6.479 1.00 44.22 H new ATOM 0 HE21 GLN A 77 16.944 3.449 -4.048 1.00 65.53 H new ATOM 0 HE22 GLN A 77 17.484 4.579 -2.802 1.00 65.53 H new ATOM 1175 N LEU A 78 12.185 8.028 -5.503 1.00 44.24 N ATOM 1176 CA LEU A 78 11.099 8.820 -6.092 1.00 21.22 C ATOM 1177 C LEU A 78 11.043 8.570 -7.614 1.00 43.43 C ATOM 1178 O LEU A 78 9.974 8.628 -8.213 1.00 41.43 O ATOM 1179 CB LEU A 78 11.265 10.333 -5.782 1.00 14.23 C ATOM 1180 CG LEU A 78 10.133 11.263 -6.332 1.00 15.05 C ATOM 1181 CD1 LEU A 78 8.755 10.823 -5.818 1.00 34.43 C ATOM 1182 CD2 LEU A 78 10.408 12.737 -5.990 1.00 45.24 C ATOM 0 H LEU A 78 12.945 8.585 -5.114 1.00 44.24 H new ATOM 0 HA LEU A 78 10.157 8.503 -5.644 1.00 21.22 H new ATOM 0 HB2 LEU A 78 11.322 10.460 -4.701 1.00 14.23 H new ATOM 0 HB3 LEU A 78 12.217 10.668 -6.193 1.00 14.23 H new ATOM 0 HG LEU A 78 10.128 11.170 -7.418 1.00 15.05 H new ATOM 0 HD11 LEU A 78 7.989 11.488 -6.217 1.00 34.43 H new ATOM 0 HD12 LEU A 78 8.555 9.802 -6.143 1.00 34.43 H new ATOM 0 HD13 LEU A 78 8.742 10.866 -4.729 1.00 34.43 H new ATOM 0 HD21 LEU A 78 9.604 13.358 -6.385 1.00 45.24 H new ATOM 0 HD22 LEU A 78 10.460 12.856 -4.908 1.00 45.24 H new ATOM 0 HD23 LEU A 78 11.355 13.043 -6.434 1.00 45.24 H new ATOM 1194 N SER A 79 12.209 8.257 -8.211 1.00 25.13 N ATOM 1195 CA SER A 79 12.326 7.913 -9.634 1.00 0.45 C ATOM 1196 C SER A 79 11.665 6.549 -9.949 1.00 13.22 C ATOM 1197 O SER A 79 11.262 6.309 -11.085 1.00 11.33 O ATOM 1198 CB SER A 79 13.815 7.912 -10.039 1.00 20.11 C ATOM 1199 OG SER A 79 14.413 9.175 -9.778 1.00 63.51 O ATOM 0 H SER A 79 13.099 8.237 -7.713 1.00 25.13 H new ATOM 0 HA SER A 79 11.794 8.664 -10.218 1.00 0.45 H new ATOM 0 HB2 SER A 79 14.345 7.134 -9.490 1.00 20.11 H new ATOM 0 HB3 SER A 79 13.908 7.673 -11.099 1.00 20.11 H new ATOM 0 HG SER A 79 15.357 9.151 -10.041 1.00 63.51 H new ATOM 1205 N ASP A 80 11.562 5.664 -8.931 1.00 1.33 N ATOM 1206 CA ASP A 80 10.837 4.381 -9.060 1.00 30.24 C ATOM 1207 C ASP A 80 9.323 4.628 -9.173 1.00 73.44 C ATOM 1208 O ASP A 80 8.669 4.057 -10.044 1.00 53.41 O ATOM 1209 CB ASP A 80 11.144 3.404 -7.879 1.00 53.05 C ATOM 1210 CG ASP A 80 12.541 2.754 -7.962 1.00 53.20 C ATOM 1211 OD1 ASP A 80 13.348 2.879 -7.017 1.00 52.33 O ATOM 1212 OD2 ASP A 80 12.837 2.116 -8.997 1.00 10.01 O1- ATOM 0 H ASP A 80 11.973 5.816 -8.010 1.00 1.33 H new ATOM 0 HA ASP A 80 11.191 3.903 -9.973 1.00 30.24 H new ATOM 0 HB2 ASP A 80 11.061 3.948 -6.938 1.00 53.05 H new ATOM 0 HB3 ASP A 80 10.388 2.619 -7.862 1.00 53.05 H new ATOM 1217 N LEU A 81 8.775 5.490 -8.287 1.00 74.15 N ATOM 1218 CA LEU A 81 7.340 5.854 -8.305 1.00 5.11 C ATOM 1219 C LEU A 81 6.991 6.757 -9.505 1.00 21.15 C ATOM 1220 O LEU A 81 5.875 6.692 -10.018 1.00 13.13 O ATOM 1221 CB LEU A 81 6.906 6.520 -6.946 1.00 54.12 C ATOM 1222 CG LEU A 81 5.841 5.721 -6.129 1.00 51.30 C ATOM 1223 CD1 LEU A 81 5.467 6.443 -4.825 1.00 0.24 C ATOM 1224 CD2 LEU A 81 4.587 5.420 -6.986 1.00 3.20 C ATOM 0 H LEU A 81 9.308 5.948 -7.548 1.00 74.15 H new ATOM 0 HA LEU A 81 6.774 4.930 -8.423 1.00 5.11 H new ATOM 0 HB2 LEU A 81 7.792 6.654 -6.325 1.00 54.12 H new ATOM 0 HB3 LEU A 81 6.510 7.514 -7.156 1.00 54.12 H new ATOM 0 HG LEU A 81 6.291 4.767 -5.853 1.00 51.30 H new ATOM 0 HD11 LEU A 81 4.724 5.856 -4.285 1.00 0.24 H new ATOM 0 HD12 LEU A 81 6.357 6.561 -4.206 1.00 0.24 H new ATOM 0 HD13 LEU A 81 5.055 7.425 -5.058 1.00 0.24 H new ATOM 0 HD21 LEU A 81 3.864 4.863 -6.390 1.00 3.20 H new ATOM 0 HD22 LEU A 81 4.139 6.357 -7.317 1.00 3.20 H new ATOM 0 HD23 LEU A 81 4.874 4.828 -7.855 1.00 3.20 H new ATOM 1236 N PHE A 82 7.943 7.590 -9.947 1.00 24.12 N ATOM 1237 CA PHE A 82 7.716 8.526 -11.058 1.00 60.00 C ATOM 1238 C PHE A 82 7.690 7.763 -12.396 1.00 71.45 C ATOM 1239 O PHE A 82 6.794 7.965 -13.222 1.00 4.01 O ATOM 1240 CB PHE A 82 8.805 9.637 -11.080 1.00 43.43 C ATOM 1241 CG PHE A 82 8.516 10.754 -12.083 1.00 12.01 C ATOM 1242 CD1 PHE A 82 7.644 11.793 -11.754 1.00 13.30 C ATOM 1243 CD2 PHE A 82 9.087 10.754 -13.361 1.00 61.11 C ATOM 1244 CE1 PHE A 82 7.352 12.788 -12.667 1.00 43.04 C ATOM 1245 CE2 PHE A 82 8.794 11.754 -14.270 1.00 71.25 C ATOM 1246 CZ PHE A 82 7.928 12.770 -13.921 1.00 71.24 C ATOM 0 H PHE A 82 8.882 7.635 -9.550 1.00 24.12 H new ATOM 0 HA PHE A 82 6.750 9.008 -10.911 1.00 60.00 H new ATOM 0 HB2 PHE A 82 8.893 10.069 -10.083 1.00 43.43 H new ATOM 0 HB3 PHE A 82 9.768 9.186 -11.318 1.00 43.43 H new ATOM 0 HD1 PHE A 82 7.192 11.819 -10.774 1.00 13.30 H new ATOM 0 HD2 PHE A 82 9.766 9.962 -13.641 1.00 61.11 H new ATOM 0 HE1 PHE A 82 6.671 13.582 -12.399 1.00 43.04 H new ATOM 0 HE2 PHE A 82 9.243 11.740 -15.252 1.00 71.25 H new ATOM 0 HZ PHE A 82 7.701 13.552 -14.630 1.00 71.24 H new ATOM 1256 N ASN A 83 8.680 6.873 -12.593 1.00 71.43 N ATOM 1257 CA ASN A 83 8.805 6.072 -13.834 1.00 50.35 C ATOM 1258 C ASN A 83 7.751 4.944 -13.865 1.00 43.32 C ATOM 1259 O ASN A 83 7.258 4.562 -14.935 1.00 2.43 O ATOM 1260 CB ASN A 83 10.242 5.489 -13.938 1.00 25.24 C ATOM 1261 CG ASN A 83 10.504 4.681 -15.215 1.00 54.41 C ATOM 1262 OD1 ASN A 83 9.959 4.967 -16.285 1.00 3.24 O ATOM 1263 ND2 ASN A 83 11.342 3.669 -15.113 1.00 11.23 N ATOM 0 H ASN A 83 9.411 6.687 -11.907 1.00 71.43 H new ATOM 0 HA ASN A 83 8.625 6.719 -14.693 1.00 50.35 H new ATOM 0 HB2 ASN A 83 10.959 6.309 -13.887 1.00 25.24 H new ATOM 0 HB3 ASN A 83 10.426 4.851 -13.074 1.00 25.24 H new ATOM 0 HD21 ASN A 83 11.555 3.099 -15.931 1.00 11.23 H new ATOM 0 HD22 ASN A 83 11.778 3.456 -14.216 1.00 11.23 H new ATOM 1270 N HIS A 84 7.393 4.436 -12.677 1.00 15.15 N ATOM 1271 CA HIS A 84 6.384 3.375 -12.516 1.00 42.10 C ATOM 1272 C HIS A 84 5.319 3.839 -11.495 1.00 13.12 C ATOM 1273 O HIS A 84 5.414 3.512 -10.304 1.00 54.15 O ATOM 1274 CB HIS A 84 7.058 2.043 -12.077 1.00 72.20 C ATOM 1275 CG HIS A 84 7.918 1.396 -13.139 1.00 43.14 C ATOM 1276 ND1 HIS A 84 7.497 0.337 -13.927 1.00 55.03 N ATOM 1277 CD2 HIS A 84 9.181 1.664 -13.541 1.00 43.43 C ATOM 1278 CE1 HIS A 84 8.465 -0.005 -14.752 1.00 31.22 C ATOM 1279 NE2 HIS A 84 9.493 0.784 -14.539 1.00 32.13 N ATOM 0 H HIS A 84 7.797 4.750 -11.795 1.00 15.15 H new ATOM 0 HA HIS A 84 5.892 3.187 -13.470 1.00 42.10 H new ATOM 0 HB2 HIS A 84 7.672 2.234 -11.197 1.00 72.20 H new ATOM 0 HB3 HIS A 84 6.282 1.339 -11.777 1.00 72.20 H new ATOM 0 HD2 HIS A 84 9.826 2.434 -13.145 1.00 43.43 H new ATOM 0 HE1 HIS A 84 8.421 -0.801 -15.481 1.00 31.22 H new ATOM 0 HE2 HIS A 84 10.382 0.746 -15.038 1.00 32.13 H new ATOM 1288 N PRO A 85 4.311 4.662 -11.945 1.00 12.11 N ATOM 1289 CA PRO A 85 3.271 5.221 -11.047 1.00 14.33 C ATOM 1290 C PRO A 85 2.215 4.185 -10.619 1.00 63.32 C ATOM 1291 O PRO A 85 1.558 4.378 -9.593 1.00 54.33 O ATOM 1292 CB PRO A 85 2.662 6.371 -11.877 1.00 72.15 C ATOM 1293 CG PRO A 85 2.863 5.963 -13.308 1.00 11.34 C ATOM 1294 CD PRO A 85 4.125 5.125 -13.352 1.00 63.43 C ATOM 0 HA PRO A 85 3.687 5.555 -10.097 1.00 14.33 H new ATOM 0 HB2 PRO A 85 1.605 6.506 -11.649 1.00 72.15 H new ATOM 0 HB3 PRO A 85 3.157 7.318 -11.663 1.00 72.15 H new ATOM 0 HG2 PRO A 85 2.008 5.393 -13.671 1.00 11.34 H new ATOM 0 HG3 PRO A 85 2.958 6.839 -13.950 1.00 11.34 H new ATOM 0 HD2 PRO A 85 4.020 4.284 -14.037 1.00 63.43 H new ATOM 0 HD3 PRO A 85 4.979 5.710 -13.694 1.00 63.43 H new ATOM 1302 N ARG A 86 2.062 3.097 -11.411 1.00 35.33 N ATOM 1303 CA ARG A 86 1.189 1.954 -11.059 1.00 52.33 C ATOM 1304 C ARG A 86 1.708 1.255 -9.793 1.00 60.22 C ATOM 1305 O ARG A 86 2.909 1.265 -9.520 1.00 45.42 O ATOM 1306 CB ARG A 86 1.092 0.919 -12.228 1.00 5.20 C ATOM 1307 CG ARG A 86 -0.077 1.127 -13.213 1.00 44.40 C ATOM 1308 CD ARG A 86 0.033 2.386 -14.060 1.00 74.33 C ATOM 1309 NE ARG A 86 1.152 2.326 -15.016 1.00 11.24 N ATOM 1310 CZ ARG A 86 1.545 3.345 -15.794 1.00 15.32 C ATOM 1311 NH1 ARG A 86 0.927 4.524 -15.739 1.00 11.03 N1+ ATOM 1312 NH2 ARG A 86 2.548 3.178 -16.646 1.00 51.52 N ATOM 0 H ARG A 86 2.538 2.988 -12.307 1.00 35.33 H new ATOM 0 HA ARG A 86 0.191 2.351 -10.873 1.00 52.33 H new ATOM 0 HB2 ARG A 86 2.025 0.946 -12.790 1.00 5.20 H new ATOM 0 HB3 ARG A 86 1.007 -0.079 -11.798 1.00 5.20 H new ATOM 0 HG2 ARG A 86 -0.137 0.263 -13.874 1.00 44.40 H new ATOM 0 HG3 ARG A 86 -1.009 1.163 -12.649 1.00 44.40 H new ATOM 0 HD2 ARG A 86 -0.899 2.536 -14.605 1.00 74.33 H new ATOM 0 HD3 ARG A 86 0.163 3.249 -13.407 1.00 74.33 H new ATOM 0 HE ARG A 86 1.664 1.447 -15.092 1.00 11.24 H new ATOM 0 HH11 ARG A 86 0.144 4.660 -15.099 1.00 11.03 H new ATOM 0 HH12 ARG A 86 1.237 5.290 -16.337 1.00 11.03 H new ATOM 0 HH21 ARG A 86 3.019 2.275 -16.709 1.00 51.52 H new ATOM 0 HH22 ARG A 86 2.848 3.952 -17.239 1.00 51.52 H new ATOM 1326 N LEU A 87 0.785 0.633 -9.050 1.00 52.23 N ATOM 1327 CA LEU A 87 1.101 -0.091 -7.812 1.00 35.35 C ATOM 1328 C LEU A 87 1.947 -1.334 -8.121 1.00 4.43 C ATOM 1329 O LEU A 87 3.011 -1.523 -7.527 1.00 70.10 O ATOM 1330 CB LEU A 87 -0.221 -0.461 -7.086 1.00 71.12 C ATOM 1331 CG LEU A 87 -0.149 -0.864 -5.566 1.00 12.14 C ATOM 1332 CD1 LEU A 87 -1.555 -0.835 -4.943 1.00 51.01 C ATOM 1333 CD2 LEU A 87 0.496 -2.252 -5.339 1.00 40.12 C ATOM 0 H LEU A 87 -0.206 0.617 -9.291 1.00 52.23 H new ATOM 0 HA LEU A 87 1.691 0.544 -7.152 1.00 35.35 H new ATOM 0 HB2 LEU A 87 -0.898 0.389 -7.173 1.00 71.12 H new ATOM 0 HB3 LEU A 87 -0.678 -1.289 -7.628 1.00 71.12 H new ATOM 0 HG LEU A 87 0.492 -0.130 -5.078 1.00 12.14 H new ATOM 0 HD11 LEU A 87 -1.493 -1.115 -3.892 1.00 51.01 H new ATOM 0 HD12 LEU A 87 -1.969 0.170 -5.027 1.00 51.01 H new ATOM 0 HD13 LEU A 87 -2.200 -1.539 -5.469 1.00 51.01 H new ATOM 0 HD21 LEU A 87 0.517 -2.473 -4.272 1.00 40.12 H new ATOM 0 HD22 LEU A 87 -0.088 -3.013 -5.856 1.00 40.12 H new ATOM 0 HD23 LEU A 87 1.514 -2.248 -5.729 1.00 40.12 H new ATOM 1345 N ALA A 88 1.451 -2.170 -9.056 1.00 11.20 N ATOM 1346 CA ALA A 88 2.114 -3.424 -9.449 1.00 54.51 C ATOM 1347 C ALA A 88 3.488 -3.159 -10.074 1.00 72.31 C ATOM 1348 O ALA A 88 4.431 -3.916 -9.853 1.00 71.01 O ATOM 1349 CB ALA A 88 1.230 -4.202 -10.422 1.00 4.35 C ATOM 0 H ALA A 88 0.581 -1.992 -9.557 1.00 11.20 H new ATOM 0 HA ALA A 88 2.267 -4.020 -8.550 1.00 54.51 H new ATOM 0 HB1 ALA A 88 1.730 -5.128 -10.707 1.00 4.35 H new ATOM 0 HB2 ALA A 88 0.279 -4.435 -9.943 1.00 4.35 H new ATOM 0 HB3 ALA A 88 1.050 -3.599 -11.312 1.00 4.35 H new ATOM 1355 N ASP A 89 3.576 -2.057 -10.838 1.00 21.05 N ATOM 1356 CA ASP A 89 4.818 -1.609 -11.481 1.00 73.42 C ATOM 1357 C ASP A 89 5.854 -1.138 -10.446 1.00 74.44 C ATOM 1358 O ASP A 89 7.038 -1.485 -10.547 1.00 30.21 O ATOM 1359 CB ASP A 89 4.505 -0.473 -12.491 1.00 52.41 C ATOM 1360 CG ASP A 89 4.024 -0.985 -13.856 1.00 34.03 C ATOM 1361 OD1 ASP A 89 4.855 -1.074 -14.787 1.00 34.35 O ATOM 1362 OD2 ASP A 89 2.825 -1.284 -14.008 1.00 52.34 O1- ATOM 0 H ASP A 89 2.779 -1.449 -11.027 1.00 21.05 H new ATOM 0 HA ASP A 89 5.250 -2.457 -12.013 1.00 73.42 H new ATOM 0 HB2 ASP A 89 3.742 0.180 -12.067 1.00 52.41 H new ATOM 0 HB3 ASP A 89 5.400 0.133 -12.633 1.00 52.41 H new ATOM 1367 N PHE A 90 5.395 -0.337 -9.462 1.00 40.31 N ATOM 1368 CA PHE A 90 6.250 0.187 -8.384 1.00 64.41 C ATOM 1369 C PHE A 90 6.760 -0.970 -7.500 1.00 55.44 C ATOM 1370 O PHE A 90 7.931 -0.995 -7.108 1.00 71.35 O ATOM 1371 CB PHE A 90 5.485 1.247 -7.547 1.00 13.53 C ATOM 1372 CG PHE A 90 6.272 1.814 -6.376 1.00 70.33 C ATOM 1373 CD1 PHE A 90 7.526 2.398 -6.566 1.00 34.25 C ATOM 1374 CD2 PHE A 90 5.756 1.761 -5.084 1.00 61.20 C ATOM 1375 CE1 PHE A 90 8.234 2.903 -5.495 1.00 71.14 C ATOM 1376 CE2 PHE A 90 6.462 2.265 -4.020 1.00 55.13 C ATOM 1377 CZ PHE A 90 7.698 2.834 -4.223 1.00 2.52 C ATOM 0 H PHE A 90 4.422 -0.037 -9.395 1.00 40.31 H new ATOM 0 HA PHE A 90 7.116 0.680 -8.827 1.00 64.41 H new ATOM 0 HB2 PHE A 90 5.192 2.067 -8.203 1.00 13.53 H new ATOM 0 HB3 PHE A 90 4.567 0.799 -7.168 1.00 13.53 H new ATOM 0 HD1 PHE A 90 7.945 2.455 -7.560 1.00 34.25 H new ATOM 0 HD2 PHE A 90 4.786 1.317 -4.916 1.00 61.20 H new ATOM 0 HE1 PHE A 90 9.204 3.351 -5.650 1.00 71.14 H new ATOM 0 HE2 PHE A 90 6.047 2.215 -3.024 1.00 55.13 H new ATOM 0 HZ PHE A 90 8.252 3.229 -3.384 1.00 2.52 H new ATOM 1387 N ALA A 91 5.878 -1.945 -7.249 1.00 44.42 N ATOM 1388 CA ALA A 91 6.207 -3.146 -6.474 1.00 12.33 C ATOM 1389 C ALA A 91 7.225 -4.024 -7.228 1.00 0.10 C ATOM 1390 O ALA A 91 8.138 -4.599 -6.624 1.00 73.13 O ATOM 1391 CB ALA A 91 4.925 -3.932 -6.171 1.00 43.22 C ATOM 0 H ALA A 91 4.913 -1.922 -7.579 1.00 44.42 H new ATOM 0 HA ALA A 91 6.666 -2.844 -5.533 1.00 12.33 H new ATOM 0 HB1 ALA A 91 5.172 -4.824 -5.595 1.00 43.22 H new ATOM 0 HB2 ALA A 91 4.242 -3.307 -5.596 1.00 43.22 H new ATOM 0 HB3 ALA A 91 4.448 -4.225 -7.106 1.00 43.22 H new ATOM 1397 N ALA A 92 7.066 -4.086 -8.560 1.00 44.44 N ATOM 1398 CA ALA A 92 7.959 -4.855 -9.448 1.00 0.22 C ATOM 1399 C ALA A 92 9.364 -4.227 -9.542 1.00 24.23 C ATOM 1400 O ALA A 92 10.344 -4.933 -9.807 1.00 22.24 O ATOM 1401 CB ALA A 92 7.334 -4.974 -10.846 1.00 12.21 C ATOM 0 H ALA A 92 6.315 -3.605 -9.054 1.00 44.44 H new ATOM 0 HA ALA A 92 8.077 -5.849 -9.017 1.00 0.22 H new ATOM 0 HB1 ALA A 92 8.000 -5.543 -11.495 1.00 12.21 H new ATOM 0 HB2 ALA A 92 6.374 -5.485 -10.773 1.00 12.21 H new ATOM 0 HB3 ALA A 92 7.184 -3.978 -11.263 1.00 12.21 H new ATOM 1407 N THR A 93 9.455 -2.898 -9.336 1.00 0.21 N ATOM 1408 CA THR A 93 10.734 -2.155 -9.424 1.00 51.10 C ATOM 1409 C THR A 93 11.330 -1.873 -8.020 1.00 21.53 C ATOM 1410 O THR A 93 12.320 -1.139 -7.898 1.00 35.52 O ATOM 1411 CB THR A 93 10.562 -0.829 -10.257 1.00 63.43 C ATOM 1412 OG1 THR A 93 11.845 -0.268 -10.583 1.00 62.22 O ATOM 1413 CG2 THR A 93 9.733 0.240 -9.529 1.00 1.34 C ATOM 0 H THR A 93 8.653 -2.311 -9.106 1.00 0.21 H new ATOM 0 HA THR A 93 11.447 -2.788 -9.952 1.00 51.10 H new ATOM 0 HB THR A 93 10.024 -1.114 -11.161 1.00 63.43 H new ATOM 0 HG1 THR A 93 12.037 0.482 -9.982 1.00 62.22 H new ATOM 0 HG21 THR A 93 9.652 1.128 -10.156 1.00 1.34 H new ATOM 0 HG22 THR A 93 8.736 -0.150 -9.323 1.00 1.34 H new ATOM 0 HG23 THR A 93 10.221 0.502 -8.590 1.00 1.34 H new ATOM 1421 N LEU A 94 10.734 -2.480 -6.962 1.00 22.25 N ATOM 1422 CA LEU A 94 11.280 -2.387 -5.593 1.00 5.30 C ATOM 1423 C LEU A 94 12.561 -3.217 -5.467 1.00 63.41 C ATOM 1424 O LEU A 94 12.585 -4.400 -5.810 1.00 51.23 O ATOM 1425 CB LEU A 94 10.265 -2.828 -4.505 1.00 35.43 C ATOM 1426 CG LEU A 94 9.103 -1.841 -4.208 1.00 1.41 C ATOM 1427 CD1 LEU A 94 8.260 -2.334 -3.026 1.00 10.34 C ATOM 1428 CD2 LEU A 94 9.620 -0.411 -3.955 1.00 72.11 C ATOM 0 H LEU A 94 9.881 -3.034 -7.035 1.00 22.25 H new ATOM 0 HA LEU A 94 11.502 -1.334 -5.423 1.00 5.30 H new ATOM 0 HB2 LEU A 94 9.834 -3.783 -4.806 1.00 35.43 H new ATOM 0 HB3 LEU A 94 10.811 -3.002 -3.578 1.00 35.43 H new ATOM 0 HG LEU A 94 8.468 -1.806 -5.093 1.00 1.41 H new ATOM 0 HD11 LEU A 94 7.452 -1.628 -2.836 1.00 10.34 H new ATOM 0 HD12 LEU A 94 7.839 -3.311 -3.262 1.00 10.34 H new ATOM 0 HD13 LEU A 94 8.889 -2.414 -2.139 1.00 10.34 H new ATOM 0 HD21 LEU A 94 8.777 0.250 -3.751 1.00 72.11 H new ATOM 0 HD22 LEU A 94 10.294 -0.414 -3.099 1.00 72.11 H new ATOM 0 HD23 LEU A 94 10.154 -0.056 -4.836 1.00 72.11 H new ATOM 1440 N ARG A 95 13.604 -2.573 -4.958 1.00 33.33 N ATOM 1441 CA ARG A 95 14.942 -3.162 -4.797 1.00 42.55 C ATOM 1442 C ARG A 95 15.148 -3.388 -3.292 1.00 0.13 C ATOM 1443 O ARG A 95 14.729 -2.544 -2.506 1.00 74.40 O ATOM 1444 CB ARG A 95 16.021 -2.162 -5.349 1.00 11.44 C ATOM 1445 CG ARG A 95 15.513 -1.214 -6.466 1.00 3.42 C ATOM 1446 CD ARG A 95 16.425 0.007 -6.691 1.00 31.42 C ATOM 1447 NE ARG A 95 15.787 1.010 -7.561 1.00 14.40 N ATOM 1448 CZ ARG A 95 16.432 1.959 -8.250 1.00 34.01 C ATOM 1449 NH1 ARG A 95 17.761 2.066 -8.197 1.00 45.31 N1+ ATOM 1450 NH2 ARG A 95 15.731 2.807 -8.988 1.00 30.53 N ATOM 0 H ARG A 95 13.550 -1.606 -4.637 1.00 33.33 H new ATOM 0 HA ARG A 95 15.036 -4.100 -5.344 1.00 42.55 H new ATOM 0 HB2 ARG A 95 16.395 -1.559 -4.522 1.00 11.44 H new ATOM 0 HB3 ARG A 95 16.865 -2.735 -5.733 1.00 11.44 H new ATOM 0 HG2 ARG A 95 15.430 -1.773 -7.398 1.00 3.42 H new ATOM 0 HG3 ARG A 95 14.511 -0.868 -6.212 1.00 3.42 H new ATOM 0 HD2 ARG A 95 16.669 0.461 -5.731 1.00 31.42 H new ATOM 0 HD3 ARG A 95 17.364 -0.318 -7.138 1.00 31.42 H new ATOM 0 HE ARG A 95 14.771 0.979 -7.645 1.00 14.40 H new ATOM 0 HH11 ARG A 95 18.302 1.418 -7.625 1.00 45.31 H new ATOM 0 HH12 ARG A 95 18.236 2.796 -8.729 1.00 45.31 H new ATOM 0 HH21 ARG A 95 14.715 2.731 -9.025 1.00 30.53 H new ATOM 0 HH22 ARG A 95 16.208 3.536 -9.519 1.00 30.53 H new ATOM 1464 N LYS A 96 15.772 -4.502 -2.881 1.00 73.11 N ATOM 1465 CA LYS A 96 16.068 -4.736 -1.459 1.00 72.24 C ATOM 1466 C LYS A 96 17.229 -3.839 -1.003 1.00 33.53 C ATOM 1467 O LYS A 96 18.257 -3.748 -1.684 1.00 35.13 O ATOM 1468 CB LYS A 96 16.386 -6.233 -1.196 1.00 3.24 C ATOM 1469 CG LYS A 96 15.189 -7.171 -1.451 1.00 43.30 C ATOM 1470 CD LYS A 96 15.462 -8.633 -1.014 1.00 3.25 C ATOM 1471 CE LYS A 96 14.240 -9.534 -1.226 1.00 62.43 C ATOM 1472 NZ LYS A 96 14.469 -10.931 -0.766 1.00 22.24 N1+ ATOM 0 H LYS A 96 16.079 -5.248 -3.505 1.00 73.11 H new ATOM 0 HA LYS A 96 15.184 -4.478 -0.876 1.00 72.24 H new ATOM 0 HB2 LYS A 96 17.217 -6.537 -1.832 1.00 3.24 H new ATOM 0 HB3 LYS A 96 16.716 -6.350 -0.164 1.00 3.24 H new ATOM 0 HG2 LYS A 96 14.318 -6.794 -0.915 1.00 43.30 H new ATOM 0 HG3 LYS A 96 14.941 -7.155 -2.512 1.00 43.30 H new ATOM 0 HD2 LYS A 96 16.306 -9.028 -1.579 1.00 3.25 H new ATOM 0 HD3 LYS A 96 15.746 -8.650 0.038 1.00 3.25 H new ATOM 0 HE2 LYS A 96 13.388 -9.115 -0.691 1.00 62.43 H new ATOM 0 HE3 LYS A 96 13.979 -9.543 -2.284 1.00 62.43 H new ATOM 0 HZ1 LYS A 96 13.612 -11.496 -0.933 1.00 22.24 H new ATOM 0 HZ2 LYS A 96 15.264 -11.344 -1.294 1.00 22.24 H new ATOM 0 HZ3 LYS A 96 14.691 -10.930 0.250 1.00 22.24 H new ATOM 1486 N THR A 97 17.022 -3.162 0.135 1.00 64.33 N ATOM 1487 CA THR A 97 18.028 -2.329 0.804 1.00 24.42 C ATOM 1488 C THR A 97 19.272 -3.164 1.197 1.00 43.32 C ATOM 1489 O THR A 97 19.139 -4.352 1.540 1.00 4.33 O ATOM 1490 CB THR A 97 17.402 -1.685 2.090 1.00 24.15 C ATOM 1491 OG1 THR A 97 16.208 -0.969 1.733 1.00 55.25 O ATOM 1492 CG2 THR A 97 18.373 -0.741 2.825 1.00 60.14 C ATOM 0 H THR A 97 16.129 -3.180 0.627 1.00 64.33 H new ATOM 0 HA THR A 97 18.344 -1.549 0.112 1.00 24.42 H new ATOM 0 HB THR A 97 17.171 -2.499 2.777 1.00 24.15 H new ATOM 0 HG1 THR A 97 15.815 -0.568 2.536 1.00 55.25 H new ATOM 0 HG21 THR A 97 17.882 -0.327 3.706 1.00 60.14 H new ATOM 0 HG22 THR A 97 19.259 -1.297 3.132 1.00 60.14 H new ATOM 0 HG23 THR A 97 18.666 0.070 2.159 1.00 60.14 H new