USER MOD reduce.3.24.130724 H: found=0, std=0, add=567, rem=0, adj=13 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 180:sc= 0.53 USER MOD Set 1.2: A 50 THR OG1 : rot 56:sc= 0.864 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 GLN : amide:sc= -0.455 X(o=-0.45,f=-0.26) USER MOD Single : A 39 GLN : amide:sc= -0.441 K(o=-0.44,f=-4.2!) USER MOD Single : A 42 SER OG : rot -18:sc= 0.238 USER MOD Single : A 43 THR OG1 : rot -120:sc= -2.18 USER MOD Single : A 45 ASN : amide:sc= -0.0409 K(o=-0.041,f=-2!) USER MOD Single : A 54 GLN : amide:sc= -0.107 K(o=-0.11,f=-0.66) USER MOD Single : A 55 GLN : amide:sc= 0.145 K(o=0.14,f=-1.4) USER MOD Single : A 59 SER OG : rot 180:sc= 0.00268 USER MOD Single : A 63 THR OG1 : rot 64:sc= 0.66 USER MOD Single : A 66 THR OG1 : rot 1:sc= 0.429 USER MOD Single : A 68 GLN :FLIP amide:sc= 0 F(o=-0.58,f=0) USER MOD Single : A 70 HIS : no HE2:sc= -0.248 K(o=-0.25,f=-2) USER MOD Single : A 71 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 77 GLN : amide:sc= -0.494 X(o=-0.49,f=-0.1) USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD Single : A 83 ASN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 84 HIS : no HD1:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 93 THR OG1 : rot -32:sc= 0.345 USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 97 THR OG1 : rot 180:sc= -0.919 USER MOD ----------------------------------------------------------------- ATOM 353 N LEU A 24 -6.925 -6.283 -7.912 1.00 70.13 N ATOM 354 CA LEU A 24 -6.432 -6.074 -6.541 1.00 15.42 C ATOM 355 C LEU A 24 -5.029 -6.721 -6.381 1.00 54.23 C ATOM 356 O LEU A 24 -4.801 -7.828 -6.885 1.00 53.50 O ATOM 357 CB LEU A 24 -7.439 -6.625 -5.483 1.00 23.13 C ATOM 358 CG LEU A 24 -8.743 -5.773 -5.260 1.00 54.24 C ATOM 359 CD1 LEU A 24 -9.695 -5.819 -6.480 1.00 23.24 C ATOM 360 CD2 LEU A 24 -9.460 -6.187 -3.951 1.00 25.41 C ATOM 0 HA LEU A 24 -6.342 -5.002 -6.364 1.00 15.42 H new ATOM 0 HB2 LEU A 24 -7.733 -7.631 -5.781 1.00 23.13 H new ATOM 0 HB3 LEU A 24 -6.920 -6.714 -4.529 1.00 23.13 H new ATOM 0 HG LEU A 24 -8.434 -4.733 -5.155 1.00 54.24 H new ATOM 0 HD11 LEU A 24 -10.579 -5.215 -6.275 1.00 23.24 H new ATOM 0 HD12 LEU A 24 -9.182 -5.424 -7.357 1.00 23.24 H new ATOM 0 HD13 LEU A 24 -9.995 -6.850 -6.668 1.00 23.24 H new ATOM 0 HD21 LEU A 24 -10.358 -5.583 -3.821 1.00 25.41 H new ATOM 0 HD22 LEU A 24 -9.736 -7.240 -4.005 1.00 25.41 H new ATOM 0 HD23 LEU A 24 -8.791 -6.030 -3.105 1.00 25.41 H new ATOM 372 N PRO A 25 -4.073 -6.021 -5.687 1.00 3.20 N ATOM 373 CA PRO A 25 -2.647 -6.437 -5.612 1.00 15.23 C ATOM 374 C PRO A 25 -2.459 -7.786 -4.893 1.00 10.44 C ATOM 375 O PRO A 25 -2.901 -7.950 -3.752 1.00 65.24 O ATOM 376 CB PRO A 25 -1.971 -5.274 -4.824 1.00 54.21 C ATOM 377 CG PRO A 25 -2.947 -4.138 -4.919 1.00 73.12 C ATOM 378 CD PRO A 25 -4.307 -4.782 -4.902 1.00 44.30 C ATOM 0 HA PRO A 25 -2.215 -6.598 -6.600 1.00 15.23 H new ATOM 0 HB2 PRO A 25 -1.786 -5.553 -3.787 1.00 54.21 H new ATOM 0 HB3 PRO A 25 -1.008 -5.007 -5.259 1.00 54.21 H new ATOM 0 HG2 PRO A 25 -2.829 -3.447 -4.085 1.00 73.12 H new ATOM 0 HG3 PRO A 25 -2.795 -3.564 -5.833 1.00 73.12 H new ATOM 0 HD2 PRO A 25 -4.643 -4.999 -3.888 1.00 44.30 H new ATOM 0 HD3 PRO A 25 -5.065 -4.146 -5.360 1.00 44.30 H new ATOM 386 N GLN A 26 -1.808 -8.744 -5.575 1.00 23.25 N ATOM 387 CA GLN A 26 -1.579 -10.110 -5.060 1.00 65.11 C ATOM 388 C GLN A 26 -0.070 -10.419 -5.081 1.00 1.14 C ATOM 389 O GLN A 26 0.566 -10.361 -6.137 1.00 24.32 O ATOM 390 CB GLN A 26 -2.376 -11.148 -5.904 1.00 40.32 C ATOM 391 CG GLN A 26 -3.914 -11.005 -5.819 1.00 4.01 C ATOM 392 CD GLN A 26 -4.682 -12.013 -6.680 1.00 1.43 C ATOM 393 OE1 GLN A 26 -4.230 -13.134 -6.919 1.00 43.54 O ATOM 394 NE2 GLN A 26 -5.856 -11.619 -7.143 1.00 74.32 N ATOM 0 H GLN A 26 -1.422 -8.593 -6.507 1.00 23.25 H new ATOM 0 HA GLN A 26 -1.935 -10.175 -4.032 1.00 65.11 H new ATOM 0 HB2 GLN A 26 -2.073 -11.057 -6.947 1.00 40.32 H new ATOM 0 HB3 GLN A 26 -2.099 -12.151 -5.578 1.00 40.32 H new ATOM 0 HG2 GLN A 26 -4.223 -11.121 -4.780 1.00 4.01 H new ATOM 0 HG3 GLN A 26 -4.192 -9.996 -6.124 1.00 4.01 H new ATOM 0 HE21 GLN A 26 -6.202 -10.684 -6.927 1.00 74.32 H new ATOM 0 HE22 GLN A 26 -6.416 -12.250 -7.716 1.00 74.32 H new ATOM 403 N GLY A 27 0.480 -10.753 -3.902 1.00 31.41 N ATOM 404 CA GLY A 27 1.921 -10.949 -3.706 1.00 21.34 C ATOM 405 C GLY A 27 2.368 -10.258 -2.434 1.00 51.41 C ATOM 406 O GLY A 27 1.682 -9.349 -1.965 1.00 3.13 O ATOM 0 H GLY A 27 -0.069 -10.895 -3.054 1.00 31.41 H new ATOM 0 HA2 GLY A 27 2.148 -12.014 -3.650 1.00 21.34 H new ATOM 0 HA3 GLY A 27 2.470 -10.550 -4.559 1.00 21.34 H new ATOM 410 N ASP A 28 3.514 -10.677 -1.870 1.00 13.12 N ATOM 411 CA ASP A 28 4.045 -10.106 -0.608 1.00 41.31 C ATOM 412 C ASP A 28 4.410 -8.621 -0.777 1.00 24.25 C ATOM 413 O ASP A 28 4.094 -7.789 0.080 1.00 13.01 O ATOM 414 CB ASP A 28 5.280 -10.911 -0.120 1.00 22.33 C ATOM 415 CG ASP A 28 4.941 -12.368 0.248 1.00 52.42 C ATOM 416 OD1 ASP A 28 5.123 -13.272 -0.603 1.00 1.20 O ATOM 417 OD2 ASP A 28 4.479 -12.613 1.387 1.00 45.23 O1- ATOM 0 H ASP A 28 4.098 -11.413 -2.267 1.00 13.12 H new ATOM 0 HA ASP A 28 3.260 -10.178 0.144 1.00 41.31 H new ATOM 0 HB2 ASP A 28 6.041 -10.907 -0.900 1.00 22.33 H new ATOM 0 HB3 ASP A 28 5.711 -10.413 0.749 1.00 22.33 H new ATOM 422 N ILE A 29 5.060 -8.306 -1.906 1.00 45.12 N ATOM 423 CA ILE A 29 5.540 -6.949 -2.204 1.00 72.23 C ATOM 424 C ILE A 29 4.380 -6.063 -2.710 1.00 33.44 C ATOM 425 O ILE A 29 4.314 -4.883 -2.377 1.00 40.41 O ATOM 426 CB ILE A 29 6.712 -6.968 -3.254 1.00 73.14 C ATOM 427 CG1 ILE A 29 7.822 -8.003 -2.857 1.00 61.55 C ATOM 428 CG2 ILE A 29 7.326 -5.561 -3.428 1.00 44.52 C ATOM 429 CD1 ILE A 29 8.537 -7.743 -1.534 1.00 22.02 C ATOM 0 H ILE A 29 5.268 -8.985 -2.639 1.00 45.12 H new ATOM 0 HA ILE A 29 5.929 -6.526 -1.278 1.00 72.23 H new ATOM 0 HB ILE A 29 6.286 -7.279 -4.208 1.00 73.14 H new ATOM 0 HG12 ILE A 29 7.369 -8.993 -2.814 1.00 61.55 H new ATOM 0 HG13 ILE A 29 8.568 -8.028 -3.651 1.00 61.55 H new ATOM 0 HG21 ILE A 29 8.133 -5.604 -4.159 1.00 44.52 H new ATOM 0 HG22 ILE A 29 6.558 -4.869 -3.775 1.00 44.52 H new ATOM 0 HG23 ILE A 29 7.720 -5.215 -2.472 1.00 44.52 H new ATOM 0 HD11 ILE A 29 9.282 -8.521 -1.364 1.00 22.02 H new ATOM 0 HD12 ILE A 29 9.029 -6.771 -1.571 1.00 22.02 H new ATOM 0 HD13 ILE A 29 7.811 -7.751 -0.721 1.00 22.02 H new ATOM 441 N GLU A 30 3.453 -6.660 -3.484 1.00 34.21 N ATOM 442 CA GLU A 30 2.263 -5.956 -4.007 1.00 13.43 C ATOM 443 C GLU A 30 1.347 -5.527 -2.850 1.00 61.33 C ATOM 444 O GLU A 30 0.835 -4.412 -2.845 1.00 22.24 O ATOM 445 CB GLU A 30 1.480 -6.856 -5.006 1.00 74.55 C ATOM 446 CG GLU A 30 2.153 -7.071 -6.383 1.00 75.30 C ATOM 447 CD GLU A 30 3.550 -7.714 -6.312 1.00 21.25 C ATOM 448 OE1 GLU A 30 4.534 -7.098 -6.778 1.00 53.31 O ATOM 449 OE2 GLU A 30 3.667 -8.830 -5.776 1.00 11.23 O1- ATOM 0 H GLU A 30 3.506 -7.639 -3.764 1.00 34.21 H new ATOM 0 HA GLU A 30 2.600 -5.067 -4.540 1.00 13.43 H new ATOM 0 HB2 GLU A 30 1.323 -7.830 -4.543 1.00 74.55 H new ATOM 0 HB3 GLU A 30 0.495 -6.417 -5.168 1.00 74.55 H new ATOM 0 HG2 GLU A 30 1.507 -7.700 -6.996 1.00 75.30 H new ATOM 0 HG3 GLU A 30 2.234 -6.109 -6.889 1.00 75.30 H new ATOM 456 N LYS A 31 1.174 -6.432 -1.868 1.00 42.42 N ATOM 457 CA LYS A 31 0.379 -6.180 -0.659 1.00 20.43 C ATOM 458 C LYS A 31 1.062 -5.136 0.245 1.00 72.31 C ATOM 459 O LYS A 31 0.380 -4.329 0.881 1.00 64.23 O ATOM 460 CB LYS A 31 0.188 -7.511 0.104 1.00 51.54 C ATOM 461 CG LYS A 31 -0.624 -7.400 1.405 1.00 73.43 C ATOM 462 CD LYS A 31 -0.689 -8.738 2.167 1.00 15.44 C ATOM 463 CE LYS A 31 -1.492 -8.614 3.470 1.00 1.21 C ATOM 464 NZ LYS A 31 -1.496 -9.879 4.245 1.00 24.03 N1+ ATOM 0 H LYS A 31 1.587 -7.364 -1.895 1.00 42.42 H new ATOM 0 HA LYS A 31 -0.592 -5.780 -0.949 1.00 20.43 H new ATOM 0 HB2 LYS A 31 -0.306 -8.224 -0.556 1.00 51.54 H new ATOM 0 HB3 LYS A 31 1.170 -7.922 0.339 1.00 51.54 H new ATOM 0 HG2 LYS A 31 -0.177 -6.640 2.046 1.00 73.43 H new ATOM 0 HG3 LYS A 31 -1.635 -7.067 1.173 1.00 73.43 H new ATOM 0 HD2 LYS A 31 -1.144 -9.497 1.531 1.00 15.44 H new ATOM 0 HD3 LYS A 31 0.322 -9.077 2.394 1.00 15.44 H new ATOM 0 HE2 LYS A 31 -1.070 -7.816 4.081 1.00 1.21 H new ATOM 0 HE3 LYS A 31 -2.518 -8.328 3.237 1.00 1.21 H new ATOM 0 HZ1 LYS A 31 -2.049 -9.751 5.116 1.00 24.03 H new ATOM 0 HZ2 LYS A 31 -1.922 -10.635 3.673 1.00 24.03 H new ATOM 0 HZ3 LYS A 31 -0.519 -10.139 4.490 1.00 24.03 H new ATOM 478 N GLN A 32 2.411 -5.183 0.295 1.00 51.34 N ATOM 479 CA GLN A 32 3.237 -4.225 1.055 1.00 62.33 C ATOM 480 C GLN A 32 2.960 -2.791 0.581 1.00 21.14 C ATOM 481 O GLN A 32 2.545 -1.934 1.363 1.00 14.51 O ATOM 482 CB GLN A 32 4.745 -4.568 0.880 1.00 61.30 C ATOM 483 CG GLN A 32 5.739 -3.629 1.605 1.00 31.30 C ATOM 484 CD GLN A 32 5.608 -3.669 3.132 1.00 61.40 C ATOM 485 OE1 GLN A 32 4.863 -2.887 3.727 1.00 73.41 O ATOM 486 NE2 GLN A 32 6.321 -4.582 3.776 1.00 35.14 N ATOM 0 H GLN A 32 2.959 -5.891 -0.194 1.00 51.34 H new ATOM 0 HA GLN A 32 2.979 -4.298 2.111 1.00 62.33 H new ATOM 0 HB2 GLN A 32 4.910 -5.585 1.236 1.00 61.30 H new ATOM 0 HB3 GLN A 32 4.978 -4.561 -0.185 1.00 61.30 H new ATOM 0 HG2 GLN A 32 6.756 -3.904 1.327 1.00 31.30 H new ATOM 0 HG3 GLN A 32 5.580 -2.607 1.260 1.00 31.30 H new ATOM 0 HE21 GLN A 32 6.929 -5.215 3.256 1.00 35.14 H new ATOM 0 HE22 GLN A 32 6.262 -4.652 4.792 1.00 35.14 H new ATOM 495 N VAL A 33 3.148 -2.578 -0.727 1.00 55.22 N ATOM 496 CA VAL A 33 2.948 -1.273 -1.369 1.00 63.40 C ATOM 497 C VAL A 33 1.458 -0.850 -1.298 1.00 62.45 C ATOM 498 O VAL A 33 1.158 0.316 -1.062 1.00 21.44 O ATOM 499 CB VAL A 33 3.476 -1.316 -2.856 1.00 20.12 C ATOM 500 CG1 VAL A 33 3.319 0.033 -3.592 1.00 14.22 C ATOM 501 CG2 VAL A 33 4.950 -1.782 -2.901 1.00 32.25 C ATOM 0 H VAL A 33 3.445 -3.310 -1.373 1.00 55.22 H new ATOM 0 HA VAL A 33 3.523 -0.519 -0.831 1.00 63.40 H new ATOM 0 HB VAL A 33 2.853 -2.039 -3.382 1.00 20.12 H new ATOM 0 HG11 VAL A 33 3.700 -0.061 -4.609 1.00 14.22 H new ATOM 0 HG12 VAL A 33 2.265 0.310 -3.623 1.00 14.22 H new ATOM 0 HG13 VAL A 33 3.881 0.803 -3.064 1.00 14.22 H new ATOM 0 HG21 VAL A 33 5.293 -1.804 -3.935 1.00 32.25 H new ATOM 0 HG22 VAL A 33 5.568 -1.090 -2.328 1.00 32.25 H new ATOM 0 HG23 VAL A 33 5.029 -2.780 -2.471 1.00 32.25 H new ATOM 511 N ALA A 34 0.538 -1.834 -1.424 1.00 42.41 N ATOM 512 CA ALA A 34 -0.924 -1.596 -1.377 1.00 41.32 C ATOM 513 C ALA A 34 -1.377 -1.046 -0.022 1.00 23.24 C ATOM 514 O ALA A 34 -2.164 -0.092 0.038 1.00 71.30 O ATOM 515 CB ALA A 34 -1.677 -2.889 -1.692 1.00 32.45 C ATOM 0 H ALA A 34 0.787 -2.814 -1.561 1.00 42.41 H new ATOM 0 HA ALA A 34 -1.155 -0.843 -2.131 1.00 41.32 H new ATOM 0 HB1 ALA A 34 -2.750 -2.703 -1.655 1.00 32.45 H new ATOM 0 HB2 ALA A 34 -1.403 -3.236 -2.688 1.00 32.45 H new ATOM 0 HB3 ALA A 34 -1.415 -3.651 -0.958 1.00 32.45 H new ATOM 521 N ALA A 35 -0.868 -1.665 1.054 1.00 65.11 N ATOM 522 CA ALA A 35 -1.190 -1.281 2.434 1.00 53.42 C ATOM 523 C ALA A 35 -0.714 0.141 2.719 1.00 23.11 C ATOM 524 O ALA A 35 -1.477 0.969 3.220 1.00 22.43 O ATOM 525 CB ALA A 35 -0.558 -2.273 3.420 1.00 13.22 C ATOM 0 H ALA A 35 -0.219 -2.449 0.989 1.00 65.11 H new ATOM 0 HA ALA A 35 -2.272 -1.308 2.561 1.00 53.42 H new ATOM 0 HB1 ALA A 35 -0.803 -1.978 4.440 1.00 13.22 H new ATOM 0 HB2 ALA A 35 -0.946 -3.274 3.228 1.00 13.22 H new ATOM 0 HB3 ALA A 35 0.525 -2.273 3.293 1.00 13.22 H new ATOM 531 N LEU A 36 0.538 0.420 2.323 1.00 15.54 N ATOM 532 CA LEU A 36 1.192 1.718 2.546 1.00 31.03 C ATOM 533 C LEU A 36 0.496 2.841 1.755 1.00 71.02 C ATOM 534 O LEU A 36 0.397 3.961 2.242 1.00 43.20 O ATOM 535 CB LEU A 36 2.695 1.618 2.176 1.00 61.34 C ATOM 536 CG LEU A 36 3.529 0.587 3.007 1.00 63.04 C ATOM 537 CD1 LEU A 36 4.984 0.496 2.494 1.00 33.13 C ATOM 538 CD2 LEU A 36 3.470 0.906 4.519 1.00 1.31 C ATOM 0 H LEU A 36 1.129 -0.254 1.836 1.00 15.54 H new ATOM 0 HA LEU A 36 1.108 1.973 3.602 1.00 31.03 H new ATOM 0 HB2 LEU A 36 2.774 1.356 1.121 1.00 61.34 H new ATOM 0 HB3 LEU A 36 3.146 2.603 2.295 1.00 61.34 H new ATOM 0 HG LEU A 36 3.078 -0.395 2.867 1.00 63.04 H new ATOM 0 HD11 LEU A 36 5.536 -0.229 3.092 1.00 33.13 H new ATOM 0 HD12 LEU A 36 4.983 0.180 1.451 1.00 33.13 H new ATOM 0 HD13 LEU A 36 5.461 1.473 2.576 1.00 33.13 H new ATOM 0 HD21 LEU A 36 4.059 0.172 5.069 1.00 1.31 H new ATOM 0 HD22 LEU A 36 3.874 1.903 4.697 1.00 1.31 H new ATOM 0 HD23 LEU A 36 2.435 0.869 4.859 1.00 1.31 H new ATOM 550 N TRP A 37 0.005 2.530 0.545 1.00 54.24 N ATOM 551 CA TRP A 37 -0.766 3.498 -0.266 1.00 63.41 C ATOM 552 C TRP A 37 -2.123 3.795 0.396 1.00 52.10 C ATOM 553 O TRP A 37 -2.537 4.945 0.466 1.00 22.01 O ATOM 554 CB TRP A 37 -0.980 2.981 -1.715 1.00 51.25 C ATOM 555 CG TRP A 37 0.236 3.072 -2.614 1.00 1.21 C ATOM 556 CD1 TRP A 37 1.554 3.086 -2.249 1.00 55.02 C ATOM 557 CD2 TRP A 37 0.227 3.155 -4.045 1.00 50.52 C ATOM 558 NE1 TRP A 37 2.352 3.168 -3.358 1.00 24.54 N ATOM 559 CE2 TRP A 37 1.564 3.208 -4.472 1.00 12.12 C ATOM 560 CE3 TRP A 37 -0.789 3.190 -5.005 1.00 72.34 C ATOM 561 CZ2 TRP A 37 1.918 3.289 -5.812 1.00 41.23 C ATOM 562 CZ3 TRP A 37 -0.438 3.271 -6.334 1.00 70.12 C ATOM 563 CH2 TRP A 37 0.906 3.318 -6.727 1.00 52.25 C ATOM 0 H TRP A 37 0.126 1.619 0.103 1.00 54.24 H new ATOM 0 HA TRP A 37 -0.187 4.420 -0.319 1.00 63.41 H new ATOM 0 HB2 TRP A 37 -1.302 1.941 -1.670 1.00 51.25 H new ATOM 0 HB3 TRP A 37 -1.793 3.547 -2.170 1.00 51.25 H new ATOM 0 HD1 TRP A 37 1.914 3.039 -1.232 1.00 55.02 H new ATOM 0 HE1 TRP A 37 3.372 3.195 -3.353 1.00 24.54 H new ATOM 0 HE3 TRP A 37 -1.827 3.154 -4.710 1.00 72.34 H new ATOM 0 HZ2 TRP A 37 2.953 3.328 -6.118 1.00 41.23 H new ATOM 0 HZ3 TRP A 37 -1.212 3.299 -7.087 1.00 70.12 H new ATOM 0 HH2 TRP A 37 1.147 3.379 -7.778 1.00 52.25 H new ATOM 574 N GLN A 38 -2.790 2.751 0.911 1.00 2.33 N ATOM 575 CA GLN A 38 -4.106 2.902 1.567 1.00 0.45 C ATOM 576 C GLN A 38 -4.002 3.677 2.893 1.00 42.50 C ATOM 577 O GLN A 38 -4.958 4.349 3.283 1.00 54.34 O ATOM 578 CB GLN A 38 -4.780 1.518 1.770 1.00 34.22 C ATOM 579 CG GLN A 38 -5.276 0.883 0.460 1.00 0.11 C ATOM 580 CD GLN A 38 -5.970 -0.468 0.618 1.00 4.21 C ATOM 581 OE1 GLN A 38 -6.604 -0.751 1.630 1.00 30.10 O ATOM 582 NE2 GLN A 38 -5.851 -1.316 -0.395 1.00 60.33 N ATOM 0 H GLN A 38 -2.443 1.792 0.888 1.00 2.33 H new ATOM 0 HA GLN A 38 -4.738 3.494 0.905 1.00 0.45 H new ATOM 0 HB2 GLN A 38 -4.070 0.842 2.247 1.00 34.22 H new ATOM 0 HB3 GLN A 38 -5.622 1.629 2.453 1.00 34.22 H new ATOM 0 HG2 GLN A 38 -5.967 1.575 -0.022 1.00 0.11 H new ATOM 0 HG3 GLN A 38 -4.426 0.761 -0.211 1.00 0.11 H new ATOM 0 HE21 GLN A 38 -5.317 -1.050 -1.222 1.00 60.33 H new ATOM 0 HE22 GLN A 38 -6.294 -2.234 -0.347 1.00 60.33 H new ATOM 591 N GLN A 39 -2.840 3.584 3.566 1.00 42.33 N ATOM 592 CA GLN A 39 -2.572 4.329 4.809 1.00 41.25 C ATOM 593 C GLN A 39 -2.234 5.801 4.497 1.00 20.24 C ATOM 594 O GLN A 39 -2.910 6.718 4.974 1.00 61.30 O ATOM 595 CB GLN A 39 -1.414 3.662 5.611 1.00 0.45 C ATOM 596 CG GLN A 39 -1.683 2.211 6.091 1.00 74.12 C ATOM 597 CD GLN A 39 -2.790 2.056 7.156 1.00 64.34 C ATOM 598 OE1 GLN A 39 -3.742 2.835 7.235 1.00 21.00 O ATOM 599 NE2 GLN A 39 -2.689 1.017 7.969 1.00 41.43 N ATOM 0 H GLN A 39 -2.065 2.993 3.265 1.00 42.33 H new ATOM 0 HA GLN A 39 -3.473 4.305 5.422 1.00 41.25 H new ATOM 0 HB2 GLN A 39 -0.519 3.660 4.989 1.00 0.45 H new ATOM 0 HB3 GLN A 39 -1.196 4.280 6.482 1.00 0.45 H new ATOM 0 HG2 GLN A 39 -1.949 1.604 5.225 1.00 74.12 H new ATOM 0 HG3 GLN A 39 -0.756 1.803 6.494 1.00 74.12 H new ATOM 0 HE21 GLN A 39 -1.894 0.383 7.889 1.00 41.43 H new ATOM 0 HE22 GLN A 39 -3.406 0.850 8.675 1.00 41.43 H new ATOM 608 N LEU A 40 -1.197 6.002 3.662 1.00 3.11 N ATOM 609 CA LEU A 40 -0.654 7.330 3.333 1.00 53.24 C ATOM 610 C LEU A 40 -1.642 8.177 2.504 1.00 52.00 C ATOM 611 O LEU A 40 -1.970 9.299 2.901 1.00 33.43 O ATOM 612 CB LEU A 40 0.713 7.170 2.613 1.00 74.24 C ATOM 613 CG LEU A 40 1.969 6.982 3.530 1.00 21.41 C ATOM 614 CD1 LEU A 40 2.275 8.272 4.334 1.00 42.35 C ATOM 615 CD2 LEU A 40 1.851 5.749 4.468 1.00 42.14 C ATOM 0 H LEU A 40 -0.709 5.239 3.193 1.00 3.11 H new ATOM 0 HA LEU A 40 -0.499 7.876 4.264 1.00 53.24 H new ATOM 0 HB2 LEU A 40 0.648 6.312 1.944 1.00 74.24 H new ATOM 0 HB3 LEU A 40 0.875 8.049 1.989 1.00 74.24 H new ATOM 0 HG LEU A 40 2.811 6.786 2.866 1.00 21.41 H new ATOM 0 HD11 LEU A 40 3.152 8.111 4.961 1.00 42.35 H new ATOM 0 HD12 LEU A 40 2.469 9.093 3.644 1.00 42.35 H new ATOM 0 HD13 LEU A 40 1.420 8.520 4.963 1.00 42.35 H new ATOM 0 HD21 LEU A 40 2.750 5.669 5.079 1.00 42.14 H new ATOM 0 HD22 LEU A 40 0.982 5.866 5.115 1.00 42.14 H new ATOM 0 HD23 LEU A 40 1.739 4.845 3.869 1.00 42.14 H new ATOM 627 N LEU A 41 -2.131 7.627 1.371 1.00 35.22 N ATOM 628 CA LEU A 41 -3.141 8.314 0.521 1.00 70.23 C ATOM 629 C LEU A 41 -4.513 8.354 1.225 1.00 33.32 C ATOM 630 O LEU A 41 -5.390 9.124 0.830 1.00 54.24 O ATOM 631 CB LEU A 41 -3.292 7.620 -0.869 1.00 41.42 C ATOM 632 CG LEU A 41 -1.991 7.431 -1.691 1.00 74.03 C ATOM 633 CD1 LEU A 41 -2.242 6.654 -3.006 1.00 24.14 C ATOM 634 CD2 LEU A 41 -1.313 8.784 -1.949 1.00 12.04 C ATOM 0 H LEU A 41 -1.847 6.712 1.021 1.00 35.22 H new ATOM 0 HA LEU A 41 -2.785 9.332 0.362 1.00 70.23 H new ATOM 0 HB2 LEU A 41 -3.743 6.640 -0.714 1.00 41.42 H new ATOM 0 HB3 LEU A 41 -3.992 8.203 -1.467 1.00 41.42 H new ATOM 0 HG LEU A 41 -1.310 6.821 -1.098 1.00 74.03 H new ATOM 0 HD11 LEU A 41 -1.303 6.545 -3.549 1.00 24.14 H new ATOM 0 HD12 LEU A 41 -2.644 5.668 -2.775 1.00 24.14 H new ATOM 0 HD13 LEU A 41 -2.956 7.201 -3.621 1.00 24.14 H new ATOM 0 HD21 LEU A 41 -0.402 8.630 -2.527 1.00 12.04 H new ATOM 0 HD22 LEU A 41 -1.991 9.431 -2.506 1.00 12.04 H new ATOM 0 HD23 LEU A 41 -1.064 9.253 -0.997 1.00 12.04 H new ATOM 646 N SER A 42 -4.665 7.496 2.262 1.00 20.12 N ATOM 647 CA SER A 42 -5.868 7.411 3.109 1.00 20.24 C ATOM 648 C SER A 42 -7.095 7.013 2.264 1.00 22.53 C ATOM 649 O SER A 42 -8.161 7.630 2.332 1.00 31.52 O ATOM 650 CB SER A 42 -6.080 8.734 3.901 1.00 50.24 C ATOM 651 OG SER A 42 -4.900 9.085 4.609 1.00 21.51 O ATOM 0 H SER A 42 -3.939 6.834 2.534 1.00 20.12 H new ATOM 0 HA SER A 42 -5.728 6.625 3.851 1.00 20.24 H new ATOM 0 HB2 SER A 42 -6.351 9.536 3.215 1.00 50.24 H new ATOM 0 HB3 SER A 42 -6.909 8.618 4.599 1.00 50.24 H new ATOM 0 HG SER A 42 -4.321 8.299 4.690 1.00 21.51 H new ATOM 657 N THR A 43 -6.910 5.945 1.472 1.00 74.42 N ATOM 658 CA THR A 43 -7.918 5.451 0.519 1.00 15.14 C ATOM 659 C THR A 43 -8.671 4.245 1.108 1.00 0.14 C ATOM 660 O THR A 43 -8.129 3.529 1.964 1.00 71.40 O ATOM 661 CB THR A 43 -7.234 5.020 -0.827 1.00 13.14 C ATOM 662 OG1 THR A 43 -6.348 3.910 -0.602 1.00 63.00 O ATOM 663 CG2 THR A 43 -6.422 6.164 -1.461 1.00 3.04 C ATOM 0 H THR A 43 -6.051 5.396 1.475 1.00 74.42 H new ATOM 0 HA THR A 43 -8.623 6.259 0.326 1.00 15.14 H new ATOM 0 HB THR A 43 -8.037 4.741 -1.510 1.00 13.14 H new ATOM 0 HG1 THR A 43 -5.436 4.162 -0.859 1.00 63.00 H new ATOM 0 HG21 THR A 43 -5.968 5.817 -2.389 1.00 3.04 H new ATOM 0 HG22 THR A 43 -7.082 7.005 -1.672 1.00 3.04 H new ATOM 0 HG23 THR A 43 -5.640 6.481 -0.771 1.00 3.04 H new ATOM 671 N GLY A 44 -9.905 4.020 0.623 1.00 53.13 N ATOM 672 CA GLY A 44 -10.692 2.840 0.991 1.00 64.52 C ATOM 673 C GLY A 44 -10.123 1.561 0.392 1.00 21.32 C ATOM 674 O GLY A 44 -10.081 0.517 1.052 1.00 0.01 O ATOM 0 H GLY A 44 -10.377 4.647 -0.028 1.00 53.13 H new ATOM 0 HA2 GLY A 44 -10.722 2.749 2.077 1.00 64.52 H new ATOM 0 HA3 GLY A 44 -11.720 2.971 0.654 1.00 64.52 H new ATOM 678 N ASN A 45 -9.680 1.657 -0.876 1.00 43.32 N ATOM 679 CA ASN A 45 -9.060 0.536 -1.605 1.00 33.54 C ATOM 680 C ASN A 45 -8.232 1.060 -2.790 1.00 32.40 C ATOM 681 O ASN A 45 -8.705 1.890 -3.566 1.00 42.11 O ATOM 682 CB ASN A 45 -10.134 -0.493 -2.106 1.00 62.20 C ATOM 683 CG ASN A 45 -11.182 0.081 -3.088 1.00 2.21 C ATOM 684 OD1 ASN A 45 -11.545 1.257 -3.034 1.00 4.40 O ATOM 685 ND2 ASN A 45 -11.692 -0.756 -3.984 1.00 11.40 N ATOM 0 H ASN A 45 -9.742 2.515 -1.424 1.00 43.32 H new ATOM 0 HA ASN A 45 -8.400 0.016 -0.911 1.00 33.54 H new ATOM 0 HB2 ASN A 45 -9.621 -1.324 -2.591 1.00 62.20 H new ATOM 0 HB3 ASN A 45 -10.655 -0.902 -1.240 1.00 62.20 H new ATOM 0 HD21 ASN A 45 -12.398 -0.429 -4.644 1.00 11.40 H new ATOM 0 HD22 ASN A 45 -11.378 -1.726 -4.012 1.00 11.40 H new ATOM 692 N VAL A 46 -6.977 0.591 -2.911 1.00 23.21 N ATOM 693 CA VAL A 46 -6.153 0.790 -4.127 1.00 42.32 C ATOM 694 C VAL A 46 -5.859 -0.574 -4.765 1.00 61.44 C ATOM 695 O VAL A 46 -5.733 -1.591 -4.062 1.00 22.00 O ATOM 696 CB VAL A 46 -4.797 1.548 -3.861 1.00 5.41 C ATOM 697 CG1 VAL A 46 -5.040 3.013 -3.443 1.00 5.20 C ATOM 698 CG2 VAL A 46 -3.922 0.810 -2.825 1.00 21.14 C ATOM 0 H VAL A 46 -6.504 0.066 -2.176 1.00 23.21 H new ATOM 0 HA VAL A 46 -6.733 1.424 -4.797 1.00 42.32 H new ATOM 0 HB VAL A 46 -4.248 1.559 -4.802 1.00 5.41 H new ATOM 0 HG11 VAL A 46 -4.083 3.505 -3.268 1.00 5.20 H new ATOM 0 HG12 VAL A 46 -5.576 3.534 -4.237 1.00 5.20 H new ATOM 0 HG13 VAL A 46 -5.633 3.037 -2.529 1.00 5.20 H new ATOM 0 HG21 VAL A 46 -2.996 1.364 -2.670 1.00 21.14 H new ATOM 0 HG22 VAL A 46 -4.462 0.733 -1.881 1.00 21.14 H new ATOM 0 HG23 VAL A 46 -3.689 -0.190 -3.192 1.00 21.14 H new ATOM 708 N THR A 47 -5.775 -0.586 -6.098 1.00 73.01 N ATOM 709 CA THR A 47 -5.482 -1.788 -6.888 1.00 43.44 C ATOM 710 C THR A 47 -4.107 -1.655 -7.555 1.00 65.32 C ATOM 711 O THR A 47 -3.506 -0.574 -7.530 1.00 75.51 O ATOM 712 CB THR A 47 -6.597 -2.004 -7.954 1.00 32.54 C ATOM 713 OG1 THR A 47 -6.701 -0.862 -8.819 1.00 12.41 O ATOM 714 CG2 THR A 47 -7.961 -2.255 -7.286 1.00 33.43 C ATOM 0 H THR A 47 -5.910 0.249 -6.668 1.00 73.01 H new ATOM 0 HA THR A 47 -5.460 -2.657 -6.230 1.00 43.44 H new ATOM 0 HB THR A 47 -6.321 -2.880 -8.541 1.00 32.54 H new ATOM 0 HG1 THR A 47 -7.405 -1.017 -9.482 1.00 12.41 H new ATOM 0 HG21 THR A 47 -8.721 -2.402 -8.054 1.00 33.43 H new ATOM 0 HG22 THR A 47 -7.901 -3.145 -6.659 1.00 33.43 H new ATOM 0 HG23 THR A 47 -8.229 -1.396 -6.671 1.00 33.43 H new ATOM 722 N ARG A 48 -3.612 -2.751 -8.168 1.00 44.13 N ATOM 723 CA ARG A 48 -2.290 -2.761 -8.819 1.00 34.10 C ATOM 724 C ARG A 48 -2.213 -1.772 -10.006 1.00 73.05 C ATOM 725 O ARG A 48 -1.123 -1.340 -10.395 1.00 4.03 O ATOM 726 CB ARG A 48 -1.894 -4.184 -9.277 1.00 62.33 C ATOM 727 CG ARG A 48 -2.753 -4.790 -10.416 1.00 43.32 C ATOM 728 CD ARG A 48 -1.972 -5.790 -11.288 1.00 52.31 C ATOM 729 NE ARG A 48 -0.876 -5.122 -12.022 1.00 60.02 N ATOM 730 CZ ARG A 48 -0.035 -5.711 -12.890 1.00 75.14 C ATOM 731 NH1 ARG A 48 -0.121 -7.018 -13.161 1.00 61.32 N1+ ATOM 732 NH2 ARG A 48 0.907 -4.974 -13.477 1.00 4.42 N ATOM 0 H ARG A 48 -4.110 -3.639 -8.224 1.00 44.13 H new ATOM 0 HA ARG A 48 -1.574 -2.429 -8.067 1.00 34.10 H new ATOM 0 HB2 ARG A 48 -0.854 -4.164 -9.603 1.00 62.33 H new ATOM 0 HB3 ARG A 48 -1.945 -4.850 -8.416 1.00 62.33 H new ATOM 0 HG2 ARG A 48 -3.619 -5.291 -9.984 1.00 43.32 H new ATOM 0 HG3 ARG A 48 -3.132 -3.985 -11.046 1.00 43.32 H new ATOM 0 HD2 ARG A 48 -1.562 -6.581 -10.660 1.00 52.31 H new ATOM 0 HD3 ARG A 48 -2.650 -6.265 -11.997 1.00 52.31 H new ATOM 0 HE ARG A 48 -0.746 -4.124 -11.855 1.00 60.02 H new ATOM 0 HH11 ARG A 48 -0.835 -7.587 -12.706 1.00 61.32 H new ATOM 0 HH12 ARG A 48 0.527 -7.445 -13.823 1.00 61.32 H new ATOM 0 HH21 ARG A 48 0.982 -3.979 -13.265 1.00 4.42 H new ATOM 0 HH22 ARG A 48 1.553 -5.405 -14.138 1.00 4.42 H new ATOM 746 N GLU A 49 -3.388 -1.408 -10.553 1.00 22.03 N ATOM 747 CA GLU A 49 -3.501 -0.525 -11.725 1.00 45.22 C ATOM 748 C GLU A 49 -3.853 0.914 -11.322 1.00 23.22 C ATOM 749 O GLU A 49 -3.922 1.797 -12.182 1.00 41.24 O ATOM 750 CB GLU A 49 -4.550 -1.107 -12.694 1.00 62.41 C ATOM 751 CG GLU A 49 -4.279 -2.569 -13.121 1.00 31.43 C ATOM 752 CD GLU A 49 -2.967 -2.763 -13.910 1.00 0.21 C ATOM 753 OE1 GLU A 49 -3.020 -2.854 -15.151 1.00 1.05 O ATOM 754 OE2 GLU A 49 -1.875 -2.833 -13.295 1.00 70.13 O1- ATOM 0 H GLU A 49 -4.289 -1.721 -10.191 1.00 22.03 H new ATOM 0 HA GLU A 49 -2.534 -0.478 -12.225 1.00 45.22 H new ATOM 0 HB2 GLU A 49 -5.532 -1.054 -12.223 1.00 62.41 H new ATOM 0 HB3 GLU A 49 -4.590 -0.482 -13.586 1.00 62.41 H new ATOM 0 HG2 GLU A 49 -4.251 -3.197 -12.230 1.00 31.43 H new ATOM 0 HG3 GLU A 49 -5.112 -2.918 -13.731 1.00 31.43 H new ATOM 761 N THR A 50 -4.097 1.133 -10.017 1.00 30.42 N ATOM 762 CA THR A 50 -4.201 2.481 -9.448 1.00 25.33 C ATOM 763 C THR A 50 -2.805 3.125 -9.462 1.00 63.25 C ATOM 764 O THR A 50 -1.819 2.490 -9.058 1.00 33.52 O ATOM 765 CB THR A 50 -4.766 2.446 -7.988 1.00 55.31 C ATOM 766 OG1 THR A 50 -6.066 1.830 -7.991 1.00 31.21 O ATOM 767 CG2 THR A 50 -4.874 3.851 -7.359 1.00 50.50 C ATOM 0 H THR A 50 -4.226 0.385 -9.336 1.00 30.42 H new ATOM 0 HA THR A 50 -4.895 3.068 -10.049 1.00 25.33 H new ATOM 0 HB THR A 50 -4.065 1.869 -7.385 1.00 55.31 H new ATOM 0 HG1 THR A 50 -6.005 0.940 -8.397 1.00 31.21 H new ATOM 0 HG21 THR A 50 -5.271 3.767 -6.347 1.00 50.50 H new ATOM 0 HG22 THR A 50 -3.886 4.311 -7.324 1.00 50.50 H new ATOM 0 HG23 THR A 50 -5.541 4.469 -7.961 1.00 50.50 H new ATOM 775 N ASP A 51 -2.729 4.363 -9.968 1.00 54.25 N ATOM 776 CA ASP A 51 -1.481 5.141 -10.008 1.00 54.15 C ATOM 777 C ASP A 51 -1.430 6.059 -8.783 1.00 2.24 C ATOM 778 O ASP A 51 -2.464 6.611 -8.398 1.00 73.44 O ATOM 779 CB ASP A 51 -1.391 5.987 -11.303 1.00 63.35 C ATOM 780 CG ASP A 51 -1.604 5.167 -12.592 1.00 21.41 C ATOM 781 OD1 ASP A 51 -2.760 5.074 -13.063 1.00 73.24 O ATOM 782 OD2 ASP A 51 -0.622 4.623 -13.139 1.00 14.11 O1- ATOM 0 H ASP A 51 -3.531 4.855 -10.362 1.00 54.25 H new ATOM 0 HA ASP A 51 -0.636 4.453 -9.998 1.00 54.15 H new ATOM 0 HB2 ASP A 51 -2.136 6.782 -11.261 1.00 63.35 H new ATOM 0 HB3 ASP A 51 -0.414 6.468 -11.346 1.00 63.35 H new ATOM 787 N PHE A 52 -0.226 6.232 -8.201 1.00 15.33 N ATOM 788 CA PHE A 52 -0.024 7.026 -6.968 1.00 23.21 C ATOM 789 C PHE A 52 -0.486 8.483 -7.162 1.00 74.55 C ATOM 790 O PHE A 52 -1.319 8.998 -6.405 1.00 35.40 O ATOM 791 CB PHE A 52 1.478 6.984 -6.545 1.00 13.50 C ATOM 792 CG PHE A 52 1.761 7.570 -5.167 1.00 55.14 C ATOM 793 CD1 PHE A 52 1.634 6.781 -4.029 1.00 1.13 C ATOM 794 CD2 PHE A 52 2.150 8.901 -5.006 1.00 14.22 C ATOM 795 CE1 PHE A 52 1.884 7.296 -2.779 1.00 74.22 C ATOM 796 CE2 PHE A 52 2.397 9.413 -3.753 1.00 12.12 C ATOM 797 CZ PHE A 52 2.264 8.610 -2.640 1.00 55.42 C ATOM 0 H PHE A 52 0.634 5.826 -8.571 1.00 15.33 H new ATOM 0 HA PHE A 52 -0.630 6.586 -6.176 1.00 23.21 H new ATOM 0 HB2 PHE A 52 1.819 5.949 -6.563 1.00 13.50 H new ATOM 0 HB3 PHE A 52 2.066 7.527 -7.285 1.00 13.50 H new ATOM 0 HD1 PHE A 52 1.334 5.748 -4.129 1.00 1.13 H new ATOM 0 HD2 PHE A 52 2.258 9.535 -5.874 1.00 14.22 H new ATOM 0 HE1 PHE A 52 1.782 6.668 -1.906 1.00 74.22 H new ATOM 0 HE2 PHE A 52 2.695 10.445 -3.641 1.00 12.12 H new ATOM 0 HZ PHE A 52 2.459 9.014 -1.657 1.00 55.42 H new ATOM 807 N PHE A 53 0.041 9.106 -8.223 1.00 45.50 N ATOM 808 CA PHE A 53 -0.158 10.535 -8.509 1.00 72.24 C ATOM 809 C PHE A 53 -1.564 10.807 -9.076 1.00 45.11 C ATOM 810 O PHE A 53 -2.133 11.872 -8.831 1.00 52.24 O ATOM 811 CB PHE A 53 0.952 11.034 -9.472 1.00 3.44 C ATOM 812 CG PHE A 53 2.361 10.837 -8.896 1.00 60.41 C ATOM 813 CD1 PHE A 53 2.871 11.723 -7.945 1.00 22.42 C ATOM 814 CD2 PHE A 53 3.159 9.757 -9.282 1.00 24.44 C ATOM 815 CE1 PHE A 53 4.125 11.529 -7.392 1.00 54.35 C ATOM 816 CE2 PHE A 53 4.414 9.572 -8.732 1.00 64.41 C ATOM 817 CZ PHE A 53 4.897 10.458 -7.790 1.00 3.13 C ATOM 0 H PHE A 53 0.622 8.630 -8.913 1.00 45.50 H new ATOM 0 HA PHE A 53 -0.085 11.092 -7.575 1.00 72.24 H new ATOM 0 HB2 PHE A 53 0.873 10.502 -10.420 1.00 3.44 H new ATOM 0 HB3 PHE A 53 0.795 12.091 -9.686 1.00 3.44 H new ATOM 0 HD1 PHE A 53 2.279 12.572 -7.636 1.00 22.42 H new ATOM 0 HD2 PHE A 53 2.791 9.058 -10.019 1.00 24.44 H new ATOM 0 HE1 PHE A 53 4.499 12.217 -6.648 1.00 54.35 H new ATOM 0 HE2 PHE A 53 5.018 8.732 -9.040 1.00 64.41 H new ATOM 0 HZ PHE A 53 5.879 10.312 -7.365 1.00 3.13 H new ATOM 827 N GLN A 54 -2.124 9.818 -9.804 1.00 1.01 N ATOM 828 CA GLN A 54 -3.491 9.905 -10.380 1.00 74.21 C ATOM 829 C GLN A 54 -4.541 9.797 -9.250 1.00 71.10 C ATOM 830 O GLN A 54 -5.600 10.434 -9.307 1.00 22.35 O ATOM 831 CB GLN A 54 -3.683 8.788 -11.462 1.00 70.42 C ATOM 832 CG GLN A 54 -4.906 8.928 -12.417 1.00 2.40 C ATOM 833 CD GLN A 54 -6.263 8.566 -11.795 1.00 13.42 C ATOM 834 OE1 GLN A 54 -6.356 7.710 -10.914 1.00 42.14 O ATOM 835 NE2 GLN A 54 -7.320 9.225 -12.243 1.00 41.44 N ATOM 0 H GLN A 54 -1.648 8.940 -10.011 1.00 1.01 H new ATOM 0 HA GLN A 54 -3.627 10.869 -10.870 1.00 74.21 H new ATOM 0 HB2 GLN A 54 -2.780 8.749 -12.072 1.00 70.42 H new ATOM 0 HB3 GLN A 54 -3.763 7.830 -10.949 1.00 70.42 H new ATOM 0 HG2 GLN A 54 -4.951 9.956 -12.776 1.00 2.40 H new ATOM 0 HG3 GLN A 54 -4.742 8.293 -13.288 1.00 2.40 H new ATOM 0 HE21 GLN A 54 -7.211 9.928 -12.974 1.00 41.44 H new ATOM 0 HE22 GLN A 54 -8.244 9.029 -11.858 1.00 41.44 H new ATOM 844 N GLN A 55 -4.221 8.999 -8.218 1.00 65.50 N ATOM 845 CA GLN A 55 -5.072 8.830 -7.022 1.00 4.31 C ATOM 846 C GLN A 55 -5.140 10.139 -6.195 1.00 22.01 C ATOM 847 O GLN A 55 -6.057 10.334 -5.389 1.00 34.43 O ATOM 848 CB GLN A 55 -4.521 7.655 -6.163 1.00 23.10 C ATOM 849 CG GLN A 55 -5.392 7.235 -4.958 1.00 62.41 C ATOM 850 CD GLN A 55 -6.819 6.844 -5.338 1.00 45.42 C ATOM 851 OE1 GLN A 55 -7.097 5.689 -5.660 1.00 53.43 O ATOM 852 NE2 GLN A 55 -7.735 7.803 -5.292 1.00 21.41 N ATOM 0 H GLN A 55 -3.362 8.450 -8.187 1.00 65.50 H new ATOM 0 HA GLN A 55 -6.088 8.596 -7.339 1.00 4.31 H new ATOM 0 HB2 GLN A 55 -4.388 6.788 -6.810 1.00 23.10 H new ATOM 0 HB3 GLN A 55 -3.533 7.932 -5.794 1.00 23.10 H new ATOM 0 HG2 GLN A 55 -4.917 6.394 -4.453 1.00 62.41 H new ATOM 0 HG3 GLN A 55 -5.428 8.057 -4.243 1.00 62.41 H new ATOM 0 HE21 GLN A 55 -7.469 8.750 -5.021 1.00 21.41 H new ATOM 0 HE22 GLN A 55 -8.705 7.593 -5.528 1.00 21.41 H new ATOM 861 N GLY A 56 -4.170 11.038 -6.433 1.00 32.24 N ATOM 862 CA GLY A 56 -4.098 12.332 -5.752 1.00 41.52 C ATOM 863 C GLY A 56 -2.790 12.525 -5.012 1.00 33.41 C ATOM 864 O GLY A 56 -2.498 13.641 -4.570 1.00 14.03 O ATOM 0 H GLY A 56 -3.417 10.884 -7.103 1.00 32.24 H new ATOM 0 HA2 GLY A 56 -4.220 13.131 -6.483 1.00 41.52 H new ATOM 0 HA3 GLY A 56 -4.926 12.415 -5.048 1.00 41.52 H new ATOM 868 N GLY A 57 -2.009 11.436 -4.875 1.00 3.33 N ATOM 869 CA GLY A 57 -0.726 11.455 -4.173 1.00 61.32 C ATOM 870 C GLY A 57 0.274 12.435 -4.762 1.00 54.21 C ATOM 871 O GLY A 57 0.415 12.536 -5.981 1.00 41.51 O ATOM 0 H GLY A 57 -2.257 10.521 -5.251 1.00 3.33 H new ATOM 0 HA2 GLY A 57 -0.897 11.708 -3.127 1.00 61.32 H new ATOM 0 HA3 GLY A 57 -0.296 10.454 -4.192 1.00 61.32 H new ATOM 875 N ASP A 58 0.952 13.170 -3.881 1.00 1.54 N ATOM 876 CA ASP A 58 1.917 14.219 -4.261 1.00 52.00 C ATOM 877 C ASP A 58 3.329 13.637 -4.361 1.00 42.45 C ATOM 878 O ASP A 58 3.556 12.493 -3.973 1.00 2.52 O ATOM 879 CB ASP A 58 1.892 15.350 -3.205 1.00 33.24 C ATOM 880 CG ASP A 58 0.485 15.909 -2.963 1.00 13.43 C ATOM 881 OD1 ASP A 58 -0.039 16.631 -3.842 1.00 33.43 O ATOM 882 OD2 ASP A 58 -0.108 15.614 -1.901 1.00 24.25 O1- ATOM 0 H ASP A 58 0.851 13.058 -2.872 1.00 1.54 H new ATOM 0 HA ASP A 58 1.636 14.620 -5.235 1.00 52.00 H new ATOM 0 HB2 ASP A 58 2.294 14.972 -2.265 1.00 33.24 H new ATOM 0 HB3 ASP A 58 2.548 16.158 -3.530 1.00 33.24 H new ATOM 887 N SER A 59 4.267 14.456 -4.857 1.00 60.21 N ATOM 888 CA SER A 59 5.710 14.146 -4.865 1.00 54.11 C ATOM 889 C SER A 59 6.279 14.168 -3.424 1.00 51.42 C ATOM 890 O SER A 59 7.201 13.410 -3.103 1.00 32.40 O ATOM 891 CB SER A 59 6.445 15.158 -5.773 1.00 62.22 C ATOM 892 OG SER A 59 6.101 16.495 -5.440 1.00 1.02 O ATOM 0 H SER A 59 4.046 15.363 -5.269 1.00 60.21 H new ATOM 0 HA SER A 59 5.864 13.143 -5.262 1.00 54.11 H new ATOM 0 HB2 SER A 59 7.522 15.022 -5.675 1.00 62.22 H new ATOM 0 HB3 SER A 59 6.193 14.964 -6.816 1.00 62.22 H new ATOM 0 HG SER A 59 6.582 17.113 -6.029 1.00 1.02 H new ATOM 898 N LEU A 60 5.698 15.042 -2.577 1.00 4.34 N ATOM 899 CA LEU A 60 6.000 15.138 -1.132 1.00 53.11 C ATOM 900 C LEU A 60 5.512 13.863 -0.419 1.00 0.24 C ATOM 901 O LEU A 60 6.254 13.240 0.355 1.00 11.31 O ATOM 902 CB LEU A 60 5.311 16.429 -0.556 1.00 71.23 C ATOM 903 CG LEU A 60 5.622 16.873 0.929 1.00 73.24 C ATOM 904 CD1 LEU A 60 4.883 16.022 1.994 1.00 73.34 C ATOM 905 CD2 LEU A 60 7.143 16.920 1.192 1.00 2.34 C ATOM 0 H LEU A 60 4.993 15.713 -2.882 1.00 4.34 H new ATOM 0 HA LEU A 60 7.074 15.218 -0.967 1.00 53.11 H new ATOM 0 HB2 LEU A 60 5.575 17.261 -1.209 1.00 71.23 H new ATOM 0 HB3 LEU A 60 4.233 16.290 -0.638 1.00 71.23 H new ATOM 0 HG LEU A 60 5.228 17.884 1.033 1.00 73.24 H new ATOM 0 HD11 LEU A 60 5.142 16.381 2.990 1.00 73.34 H new ATOM 0 HD12 LEU A 60 3.807 16.108 1.846 1.00 73.34 H new ATOM 0 HD13 LEU A 60 5.180 14.978 1.896 1.00 73.34 H new ATOM 0 HD21 LEU A 60 7.325 17.229 2.221 1.00 2.34 H new ATOM 0 HD22 LEU A 60 7.571 15.931 1.029 1.00 2.34 H new ATOM 0 HD23 LEU A 60 7.608 17.634 0.512 1.00 2.34 H new ATOM 917 N LEU A 61 4.251 13.499 -0.705 1.00 23.13 N ATOM 918 CA LEU A 61 3.588 12.304 -0.148 1.00 75.35 C ATOM 919 C LEU A 61 4.337 11.037 -0.631 1.00 3.34 C ATOM 920 O LEU A 61 4.445 10.045 0.098 1.00 4.34 O ATOM 921 CB LEU A 61 2.074 12.315 -0.577 1.00 22.23 C ATOM 922 CG LEU A 61 1.033 11.684 0.414 1.00 3.41 C ATOM 923 CD1 LEU A 61 -0.414 11.937 -0.065 1.00 30.44 C ATOM 924 CD2 LEU A 61 1.272 10.181 0.638 1.00 32.52 C ATOM 0 H LEU A 61 3.654 14.032 -1.337 1.00 23.13 H new ATOM 0 HA LEU A 61 3.621 12.305 0.941 1.00 75.35 H new ATOM 0 HB2 LEU A 61 1.783 13.350 -0.756 1.00 22.23 H new ATOM 0 HB3 LEU A 61 1.991 11.792 -1.530 1.00 22.23 H new ATOM 0 HG LEU A 61 1.175 12.180 1.374 1.00 3.41 H new ATOM 0 HD11 LEU A 61 -1.114 11.489 0.640 1.00 30.44 H new ATOM 0 HD12 LEU A 61 -0.595 13.010 -0.124 1.00 30.44 H new ATOM 0 HD13 LEU A 61 -0.555 11.490 -1.049 1.00 30.44 H new ATOM 0 HD21 LEU A 61 0.525 9.793 1.331 1.00 32.52 H new ATOM 0 HD22 LEU A 61 1.193 9.654 -0.313 1.00 32.52 H new ATOM 0 HD23 LEU A 61 2.268 10.029 1.055 1.00 32.52 H new ATOM 936 N ALA A 62 4.884 11.117 -1.855 1.00 33.11 N ATOM 937 CA ALA A 62 5.690 10.051 -2.467 1.00 42.11 C ATOM 938 C ALA A 62 7.026 9.866 -1.736 1.00 72.13 C ATOM 939 O ALA A 62 7.479 8.735 -1.551 1.00 22.43 O ATOM 940 CB ALA A 62 5.920 10.376 -3.948 1.00 71.54 C ATOM 0 H ALA A 62 4.777 11.935 -2.454 1.00 33.11 H new ATOM 0 HA ALA A 62 5.146 9.110 -2.383 1.00 42.11 H new ATOM 0 HB1 ALA A 62 6.518 9.587 -4.405 1.00 71.54 H new ATOM 0 HB2 ALA A 62 4.960 10.446 -4.459 1.00 71.54 H new ATOM 0 HB3 ALA A 62 6.447 11.326 -4.034 1.00 71.54 H new ATOM 946 N THR A 63 7.652 10.996 -1.331 1.00 51.40 N ATOM 947 CA THR A 63 8.921 10.991 -0.571 1.00 42.43 C ATOM 948 C THR A 63 8.740 10.252 0.769 1.00 34.11 C ATOM 949 O THR A 63 9.590 9.458 1.182 1.00 41.22 O ATOM 950 CB THR A 63 9.427 12.453 -0.318 1.00 51.23 C ATOM 951 OG1 THR A 63 9.522 13.166 -1.558 1.00 2.45 O ATOM 952 CG2 THR A 63 10.803 12.494 0.377 1.00 61.44 C ATOM 0 H THR A 63 7.293 11.931 -1.521 1.00 51.40 H new ATOM 0 HA THR A 63 9.670 10.467 -1.165 1.00 42.43 H new ATOM 0 HB THR A 63 8.698 12.922 0.342 1.00 51.23 H new ATOM 0 HG1 THR A 63 8.629 13.259 -1.951 1.00 2.45 H new ATOM 0 HG21 THR A 63 11.104 13.531 0.527 1.00 61.44 H new ATOM 0 HG22 THR A 63 10.738 11.991 1.342 1.00 61.44 H new ATOM 0 HG23 THR A 63 11.541 11.989 -0.246 1.00 61.44 H new ATOM 960 N ARG A 64 7.587 10.493 1.406 1.00 32.53 N ATOM 961 CA ARG A 64 7.210 9.824 2.652 1.00 54.11 C ATOM 962 C ARG A 64 6.964 8.319 2.412 1.00 75.34 C ATOM 963 O ARG A 64 7.467 7.481 3.166 1.00 4.55 O ATOM 964 CB ARG A 64 5.958 10.510 3.251 1.00 3.03 C ATOM 965 CG ARG A 64 6.176 11.980 3.691 1.00 44.35 C ATOM 966 CD ARG A 64 4.964 12.569 4.435 1.00 12.02 C ATOM 967 NE ARG A 64 5.221 13.939 4.916 1.00 13.42 N ATOM 968 CZ ARG A 64 4.333 14.727 5.554 1.00 34.45 C ATOM 969 NH1 ARG A 64 3.095 14.300 5.804 1.00 52.03 N1+ ATOM 970 NH2 ARG A 64 4.691 15.953 5.928 1.00 4.03 N ATOM 0 H ARG A 64 6.891 11.158 1.070 1.00 32.53 H new ATOM 0 HA ARG A 64 8.029 9.910 3.366 1.00 54.11 H new ATOM 0 HB2 ARG A 64 5.156 10.480 2.514 1.00 3.03 H new ATOM 0 HB3 ARG A 64 5.621 9.933 4.112 1.00 3.03 H new ATOM 0 HG2 ARG A 64 7.053 12.035 4.336 1.00 44.35 H new ATOM 0 HG3 ARG A 64 6.388 12.589 2.812 1.00 44.35 H new ATOM 0 HD2 ARG A 64 4.099 12.574 3.771 1.00 12.02 H new ATOM 0 HD3 ARG A 64 4.713 11.929 5.281 1.00 12.02 H new ATOM 0 HE ARG A 64 6.151 14.324 4.752 1.00 13.42 H new ATOM 0 HH11 ARG A 64 2.809 13.366 5.511 1.00 52.03 H new ATOM 0 HH12 ARG A 64 2.434 14.908 6.288 1.00 52.03 H new ATOM 0 HH21 ARG A 64 5.633 16.292 5.731 1.00 4.03 H new ATOM 0 HH22 ARG A 64 4.023 16.554 6.411 1.00 4.03 H new ATOM 984 N LEU A 65 6.233 8.001 1.322 1.00 23.21 N ATOM 985 CA LEU A 65 5.825 6.619 0.966 1.00 72.34 C ATOM 986 C LEU A 65 7.059 5.713 0.794 1.00 54.43 C ATOM 987 O LEU A 65 7.103 4.589 1.321 1.00 25.32 O ATOM 988 CB LEU A 65 4.958 6.655 -0.338 1.00 22.14 C ATOM 989 CG LEU A 65 4.127 5.366 -0.714 1.00 24.14 C ATOM 990 CD1 LEU A 65 4.984 4.208 -1.291 1.00 70.21 C ATOM 991 CD2 LEU A 65 3.275 4.895 0.485 1.00 24.43 C ATOM 0 H LEU A 65 5.905 8.701 0.656 1.00 23.21 H new ATOM 0 HA LEU A 65 5.226 6.199 1.774 1.00 72.34 H new ATOM 0 HB2 LEU A 65 4.260 7.488 -0.252 1.00 22.14 H new ATOM 0 HB3 LEU A 65 5.621 6.880 -1.173 1.00 22.14 H new ATOM 0 HG LEU A 65 3.462 5.662 -1.525 1.00 24.14 H new ATOM 0 HD11 LEU A 65 4.340 3.360 -1.524 1.00 70.21 H new ATOM 0 HD12 LEU A 65 5.485 4.544 -2.199 1.00 70.21 H new ATOM 0 HD13 LEU A 65 5.730 3.906 -0.556 1.00 70.21 H new ATOM 0 HD21 LEU A 65 2.711 4.006 0.204 1.00 24.43 H new ATOM 0 HD22 LEU A 65 3.928 4.659 1.325 1.00 24.43 H new ATOM 0 HD23 LEU A 65 2.584 5.687 0.774 1.00 24.43 H new ATOM 1003 N THR A 66 8.058 6.235 0.064 1.00 13.30 N ATOM 1004 CA THR A 66 9.314 5.526 -0.219 1.00 12.21 C ATOM 1005 C THR A 66 10.104 5.224 1.077 1.00 63.33 C ATOM 1006 O THR A 66 10.806 4.214 1.163 1.00 13.30 O ATOM 1007 CB THR A 66 10.185 6.348 -1.224 1.00 64.34 C ATOM 1008 OG1 THR A 66 10.379 7.681 -0.741 1.00 64.20 O ATOM 1009 CG2 THR A 66 9.540 6.401 -2.623 1.00 73.01 C ATOM 0 H THR A 66 8.015 7.167 -0.349 1.00 13.30 H new ATOM 0 HA THR A 66 9.063 4.568 -0.675 1.00 12.21 H new ATOM 0 HB THR A 66 11.148 5.844 -1.307 1.00 64.34 H new ATOM 0 HG1 THR A 66 9.932 7.783 0.125 1.00 64.20 H new ATOM 0 HG21 THR A 66 10.174 6.981 -3.294 1.00 73.01 H new ATOM 0 HG22 THR A 66 9.430 5.389 -3.012 1.00 73.01 H new ATOM 0 HG23 THR A 66 8.559 6.871 -2.554 1.00 73.01 H new ATOM 1017 N GLY A 67 9.924 6.098 2.083 1.00 33.30 N ATOM 1018 CA GLY A 67 10.499 5.920 3.424 1.00 10.21 C ATOM 1019 C GLY A 67 9.894 4.745 4.192 1.00 3.13 C ATOM 1020 O GLY A 67 10.618 4.037 4.899 1.00 60.41 O ATOM 0 H GLY A 67 9.373 6.951 1.986 1.00 33.30 H new ATOM 0 HA2 GLY A 67 11.575 5.770 3.333 1.00 10.21 H new ATOM 0 HA3 GLY A 67 10.352 6.834 3.999 1.00 10.21 H new ATOM 1024 N GLN A 68 8.566 4.533 4.038 1.00 64.34 N ATOM 1025 CA GLN A 68 7.862 3.357 4.619 1.00 53.45 C ATOM 1026 C GLN A 68 8.406 2.036 4.025 1.00 62.14 C ATOM 1027 O GLN A 68 8.372 0.982 4.676 1.00 45.22 O ATOM 1028 CB GLN A 68 6.316 3.428 4.409 1.00 60.11 C ATOM 1029 CG GLN A 68 5.533 4.310 5.405 1.00 51.01 C ATOM 1030 CD GLN A 68 5.856 5.798 5.313 1.00 4.24 C ATOM 1031 OE1 GLN A 68 5.163 6.504 4.444 1.00 22.22 O flip ATOM 1032 NE2 GLN A 68 6.738 6.305 6.001 1.00 65.31 N flip ATOM 0 H GLN A 68 7.956 5.161 3.515 1.00 64.34 H new ATOM 0 HA GLN A 68 8.057 3.379 5.691 1.00 53.45 H new ATOM 0 HB2 GLN A 68 6.124 3.796 3.401 1.00 60.11 H new ATOM 0 HB3 GLN A 68 5.916 2.415 4.461 1.00 60.11 H new ATOM 0 HG2 GLN A 68 4.465 4.171 5.235 1.00 51.01 H new ATOM 0 HG3 GLN A 68 5.742 3.967 6.418 1.00 51.01 H new ATOM 0 HE21 GLN A 68 7.258 5.733 6.666 1.00 65.31 H new ATOM 0 HE22 GLN A 68 6.950 7.298 5.907 1.00 65.31 H new ATOM 1041 N LEU A 69 8.892 2.105 2.780 1.00 1.33 N ATOM 1042 CA LEU A 69 9.531 0.965 2.111 1.00 1.03 C ATOM 1043 C LEU A 69 10.977 0.793 2.596 1.00 4.23 C ATOM 1044 O LEU A 69 11.420 -0.336 2.794 1.00 74.44 O ATOM 1045 CB LEU A 69 9.453 1.154 0.575 1.00 24.03 C ATOM 1046 CG LEU A 69 8.014 1.018 -0.022 1.00 51.33 C ATOM 1047 CD1 LEU A 69 7.946 1.553 -1.460 1.00 34.13 C ATOM 1048 CD2 LEU A 69 7.529 -0.450 0.058 1.00 45.31 C ATOM 0 H LEU A 69 8.854 2.950 2.209 1.00 1.33 H new ATOM 0 HA LEU A 69 8.999 0.049 2.367 1.00 1.03 H new ATOM 0 HB2 LEU A 69 9.846 2.139 0.322 1.00 24.03 H new ATOM 0 HB3 LEU A 69 10.102 0.420 0.098 1.00 24.03 H new ATOM 0 HG LEU A 69 7.342 1.631 0.579 1.00 51.33 H new ATOM 0 HD11 LEU A 69 6.931 1.442 -1.842 1.00 34.13 H new ATOM 0 HD12 LEU A 69 8.224 2.607 -1.470 1.00 34.13 H new ATOM 0 HD13 LEU A 69 8.634 0.990 -2.090 1.00 34.13 H new ATOM 0 HD21 LEU A 69 6.526 -0.525 -0.362 1.00 45.31 H new ATOM 0 HD22 LEU A 69 8.208 -1.089 -0.507 1.00 45.31 H new ATOM 0 HD23 LEU A 69 7.511 -0.771 1.099 1.00 45.31 H new ATOM 1060 N HIS A 70 11.684 1.921 2.839 1.00 74.05 N ATOM 1061 CA HIS A 70 13.102 1.915 3.297 1.00 35.14 C ATOM 1062 C HIS A 70 13.269 1.178 4.636 1.00 54.13 C ATOM 1063 O HIS A 70 14.190 0.368 4.793 1.00 71.21 O ATOM 1064 CB HIS A 70 13.661 3.360 3.422 1.00 55.13 C ATOM 1065 CG HIS A 70 13.874 4.073 2.112 1.00 1.41 C ATOM 1066 ND1 HIS A 70 14.073 5.435 2.020 1.00 15.33 N ATOM 1067 CD2 HIS A 70 13.958 3.602 0.847 1.00 4.13 C ATOM 1068 CE1 HIS A 70 14.272 5.763 0.758 1.00 34.32 C ATOM 1069 NE2 HIS A 70 14.206 4.671 0.027 1.00 61.42 N ATOM 0 H HIS A 70 11.295 2.857 2.726 1.00 74.05 H new ATOM 0 HA HIS A 70 13.672 1.379 2.538 1.00 35.14 H new ATOM 0 HB2 HIS A 70 12.975 3.948 4.032 1.00 55.13 H new ATOM 0 HB3 HIS A 70 14.610 3.322 3.957 1.00 55.13 H new ATOM 0 HD1 HIS A 70 14.067 6.086 2.805 1.00 15.33 H new ATOM 0 HD2 HIS A 70 13.850 2.572 0.540 1.00 4.13 H new ATOM 0 HE1 HIS A 70 14.458 6.760 0.387 1.00 34.32 H new ATOM 1078 N GLN A 71 12.360 1.464 5.581 1.00 51.42 N ATOM 1079 CA GLN A 71 12.338 0.808 6.908 1.00 45.22 C ATOM 1080 C GLN A 71 11.930 -0.678 6.796 1.00 10.23 C ATOM 1081 O GLN A 71 12.296 -1.485 7.647 1.00 1.43 O ATOM 1082 CB GLN A 71 11.374 1.553 7.867 1.00 34.14 C ATOM 1083 CG GLN A 71 9.947 1.693 7.319 1.00 42.30 C ATOM 1084 CD GLN A 71 8.944 2.233 8.335 1.00 63.32 C ATOM 1085 OE1 GLN A 71 8.747 3.436 8.440 1.00 55.01 O ATOM 1086 NE2 GLN A 71 8.310 1.348 9.091 1.00 73.24 N ATOM 0 H GLN A 71 11.620 2.154 5.452 1.00 51.42 H new ATOM 0 HA GLN A 71 13.348 0.852 7.314 1.00 45.22 H new ATOM 0 HB2 GLN A 71 11.338 1.021 8.818 1.00 34.14 H new ATOM 0 HB3 GLN A 71 11.774 2.546 8.072 1.00 34.14 H new ATOM 0 HG2 GLN A 71 9.964 2.355 6.453 1.00 42.30 H new ATOM 0 HG3 GLN A 71 9.606 0.719 6.969 1.00 42.30 H new ATOM 0 HE21 GLN A 71 8.498 0.352 8.977 1.00 73.24 H new ATOM 0 HE22 GLN A 71 7.634 1.663 9.787 1.00 73.24 H new ATOM 1095 N ALA A 72 11.152 -1.018 5.746 1.00 23.20 N ATOM 1096 CA ALA A 72 10.777 -2.418 5.436 1.00 10.14 C ATOM 1097 C ALA A 72 11.929 -3.172 4.724 1.00 11.15 C ATOM 1098 O ALA A 72 11.833 -4.383 4.487 1.00 32.53 O ATOM 1099 CB ALA A 72 9.496 -2.438 4.590 1.00 20.04 C ATOM 0 H ALA A 72 10.767 -0.336 5.092 1.00 23.20 H new ATOM 0 HA ALA A 72 10.587 -2.939 6.374 1.00 10.14 H new ATOM 0 HB1 ALA A 72 9.225 -3.469 4.365 1.00 20.04 H new ATOM 0 HB2 ALA A 72 8.687 -1.963 5.144 1.00 20.04 H new ATOM 0 HB3 ALA A 72 9.666 -1.896 3.660 1.00 20.04 H new ATOM 1105 N GLY A 73 13.007 -2.431 4.392 1.00 2.24 N ATOM 1106 CA GLY A 73 14.208 -2.985 3.755 1.00 61.24 C ATOM 1107 C GLY A 73 14.092 -3.051 2.243 1.00 11.31 C ATOM 1108 O GLY A 73 14.601 -3.978 1.618 1.00 43.42 O ATOM 0 H GLY A 73 13.063 -1.427 4.562 1.00 2.24 H new ATOM 0 HA2 GLY A 73 15.071 -2.375 4.023 1.00 61.24 H new ATOM 0 HA3 GLY A 73 14.392 -3.986 4.145 1.00 61.24 H new ATOM 1112 N TYR A 74 13.358 -2.087 1.661 1.00 21.33 N ATOM 1113 CA TYR A 74 13.230 -1.921 0.196 1.00 62.10 C ATOM 1114 C TYR A 74 13.697 -0.514 -0.191 1.00 51.04 C ATOM 1115 O TYR A 74 13.190 0.477 0.349 1.00 43.51 O ATOM 1116 CB TYR A 74 11.755 -2.141 -0.256 1.00 12.33 C ATOM 1117 CG TYR A 74 11.167 -3.471 0.232 1.00 53.31 C ATOM 1118 CD1 TYR A 74 10.095 -3.511 1.129 1.00 12.54 C ATOM 1119 CD2 TYR A 74 11.725 -4.691 -0.166 1.00 53.10 C ATOM 1120 CE1 TYR A 74 9.609 -4.713 1.609 1.00 52.55 C ATOM 1121 CE2 TYR A 74 11.231 -5.892 0.307 1.00 32.41 C ATOM 1122 CZ TYR A 74 10.179 -5.895 1.194 1.00 71.23 C ATOM 1123 OH TYR A 74 9.699 -7.091 1.684 1.00 34.40 O ATOM 0 H TYR A 74 12.832 -1.395 2.194 1.00 21.33 H new ATOM 0 HA TYR A 74 13.851 -2.664 -0.304 1.00 62.10 H new ATOM 0 HB2 TYR A 74 11.141 -1.321 0.117 1.00 12.33 H new ATOM 0 HB3 TYR A 74 11.706 -2.107 -1.344 1.00 12.33 H new ATOM 0 HD1 TYR A 74 9.639 -2.587 1.452 1.00 12.54 H new ATOM 0 HD2 TYR A 74 12.557 -4.694 -0.855 1.00 53.10 H new ATOM 0 HE1 TYR A 74 8.785 -4.724 2.307 1.00 52.55 H new ATOM 0 HE2 TYR A 74 11.669 -6.824 -0.018 1.00 32.41 H new ATOM 0 HH TYR A 74 10.207 -7.832 1.293 1.00 34.40 H new ATOM 1133 N GLU A 75 14.646 -0.426 -1.134 1.00 30.25 N ATOM 1134 CA GLU A 75 15.077 0.846 -1.702 1.00 41.40 C ATOM 1135 C GLU A 75 13.985 1.317 -2.676 1.00 12.03 C ATOM 1136 O GLU A 75 13.540 0.555 -3.554 1.00 11.22 O ATOM 1137 CB GLU A 75 16.476 0.713 -2.395 1.00 4.53 C ATOM 1138 CG GLU A 75 17.339 2.002 -2.390 1.00 64.50 C ATOM 1139 CD GLU A 75 16.669 3.228 -3.042 1.00 52.24 C ATOM 1140 OE1 GLU A 75 16.671 3.317 -4.287 1.00 24.20 O ATOM 1141 OE2 GLU A 75 16.138 4.105 -2.307 1.00 40.51 O1- ATOM 0 H GLU A 75 15.131 -1.236 -1.519 1.00 30.25 H new ATOM 0 HA GLU A 75 15.206 1.591 -0.917 1.00 41.40 H new ATOM 0 HB2 GLU A 75 17.035 -0.081 -1.900 1.00 4.53 H new ATOM 0 HB3 GLU A 75 16.324 0.400 -3.428 1.00 4.53 H new ATOM 0 HG2 GLU A 75 17.593 2.249 -1.359 1.00 64.50 H new ATOM 0 HG3 GLU A 75 18.276 1.798 -2.909 1.00 64.50 H new ATOM 1148 N ALA A 76 13.568 2.567 -2.491 1.00 70.33 N ATOM 1149 CA ALA A 76 12.455 3.171 -3.197 1.00 75.30 C ATOM 1150 C ALA A 76 12.787 4.632 -3.491 1.00 43.33 C ATOM 1151 O ALA A 76 13.074 5.407 -2.572 1.00 71.03 O ATOM 1152 CB ALA A 76 11.187 3.028 -2.350 1.00 20.55 C ATOM 0 H ALA A 76 14.011 3.201 -1.826 1.00 70.33 H new ATOM 0 HA ALA A 76 12.279 2.669 -4.148 1.00 75.30 H new ATOM 0 HB1 ALA A 76 10.346 3.480 -2.875 1.00 20.55 H new ATOM 0 HB2 ALA A 76 10.982 1.971 -2.178 1.00 20.55 H new ATOM 0 HB3 ALA A 76 11.330 3.530 -1.393 1.00 20.55 H new ATOM 1158 N GLN A 77 12.798 4.985 -4.777 1.00 34.23 N ATOM 1159 CA GLN A 77 13.002 6.367 -5.243 1.00 51.31 C ATOM 1160 C GLN A 77 11.755 6.859 -5.980 1.00 12.24 C ATOM 1161 O GLN A 77 10.927 6.060 -6.453 1.00 53.11 O ATOM 1162 CB GLN A 77 14.257 6.466 -6.165 1.00 13.23 C ATOM 1163 CG GLN A 77 15.607 6.364 -5.424 1.00 44.22 C ATOM 1164 CD GLN A 77 15.875 7.507 -4.428 1.00 14.22 C ATOM 1165 OE1 GLN A 77 16.512 7.312 -3.395 1.00 54.35 O ATOM 1166 NE2 GLN A 77 15.446 8.721 -4.751 1.00 65.53 N ATOM 0 H GLN A 77 12.665 4.317 -5.536 1.00 34.23 H new ATOM 0 HA GLN A 77 13.174 7.003 -4.374 1.00 51.31 H new ATOM 0 HB2 GLN A 77 14.206 5.674 -6.912 1.00 13.23 H new ATOM 0 HB3 GLN A 77 14.223 7.414 -6.703 1.00 13.23 H new ATOM 0 HG2 GLN A 77 15.642 5.416 -4.888 1.00 44.22 H new ATOM 0 HG3 GLN A 77 16.411 6.344 -6.160 1.00 44.22 H new ATOM 0 HE21 GLN A 77 14.919 8.863 -5.613 1.00 65.53 H new ATOM 0 HE22 GLN A 77 15.644 9.512 -4.138 1.00 65.53 H new ATOM 1175 N LEU A 78 11.652 8.191 -6.090 1.00 44.24 N ATOM 1176 CA LEU A 78 10.531 8.862 -6.767 1.00 21.22 C ATOM 1177 C LEU A 78 10.610 8.638 -8.281 1.00 43.43 C ATOM 1178 O LEU A 78 9.589 8.678 -8.958 1.00 41.43 O ATOM 1179 CB LEU A 78 10.523 10.378 -6.428 1.00 14.23 C ATOM 1180 CG LEU A 78 10.608 10.724 -4.908 1.00 15.05 C ATOM 1181 CD1 LEU A 78 10.445 12.239 -4.662 1.00 34.43 C ATOM 1182 CD2 LEU A 78 9.594 9.904 -4.093 1.00 45.24 C ATOM 0 H LEU A 78 12.345 8.836 -5.711 1.00 44.24 H new ATOM 0 HA LEU A 78 9.597 8.430 -6.409 1.00 21.22 H new ATOM 0 HB2 LEU A 78 11.361 10.852 -6.939 1.00 14.23 H new ATOM 0 HB3 LEU A 78 9.612 10.819 -6.833 1.00 14.23 H new ATOM 0 HG LEU A 78 11.604 10.448 -4.562 1.00 15.05 H new ATOM 0 HD11 LEU A 78 10.509 12.443 -3.593 1.00 34.43 H new ATOM 0 HD12 LEU A 78 11.235 12.779 -5.183 1.00 34.43 H new ATOM 0 HD13 LEU A 78 9.475 12.566 -5.036 1.00 34.43 H new ATOM 0 HD21 LEU A 78 9.677 10.167 -3.038 1.00 45.24 H new ATOM 0 HD22 LEU A 78 8.585 10.122 -4.443 1.00 45.24 H new ATOM 0 HD23 LEU A 78 9.800 8.841 -4.219 1.00 45.24 H new ATOM 1194 N SER A 79 11.836 8.370 -8.774 1.00 25.13 N ATOM 1195 CA SER A 79 12.117 8.108 -10.192 1.00 0.45 C ATOM 1196 C SER A 79 11.247 6.970 -10.739 1.00 13.22 C ATOM 1197 O SER A 79 10.643 7.107 -11.798 1.00 11.33 O ATOM 1198 CB SER A 79 13.610 7.766 -10.368 1.00 20.11 C ATOM 1199 OG SER A 79 14.435 8.768 -9.795 1.00 63.51 O ATOM 0 H SER A 79 12.668 8.330 -8.186 1.00 25.13 H new ATOM 0 HA SER A 79 11.877 9.008 -10.758 1.00 0.45 H new ATOM 0 HB2 SER A 79 13.823 6.804 -9.901 1.00 20.11 H new ATOM 0 HB3 SER A 79 13.840 7.664 -11.428 1.00 20.11 H new ATOM 0 HG SER A 79 15.377 8.526 -9.919 1.00 63.51 H new ATOM 1205 N ASP A 80 11.166 5.871 -9.972 1.00 1.33 N ATOM 1206 CA ASP A 80 10.377 4.681 -10.345 1.00 30.24 C ATOM 1207 C ASP A 80 8.883 4.861 -10.044 1.00 73.44 C ATOM 1208 O ASP A 80 8.085 4.054 -10.483 1.00 53.41 O ATOM 1209 CB ASP A 80 10.927 3.396 -9.671 1.00 53.05 C ATOM 1210 CG ASP A 80 12.293 2.953 -10.222 1.00 53.20 C ATOM 1211 OD1 ASP A 80 13.238 2.753 -9.426 1.00 52.33 O ATOM 1212 OD2 ASP A 80 12.429 2.821 -11.464 1.00 10.01 O1- ATOM 0 H ASP A 80 11.645 5.780 -9.076 1.00 1.33 H new ATOM 0 HA ASP A 80 10.480 4.564 -11.424 1.00 30.24 H new ATOM 0 HB2 ASP A 80 11.015 3.567 -8.598 1.00 53.05 H new ATOM 0 HB3 ASP A 80 10.209 2.587 -9.808 1.00 53.05 H new ATOM 1217 N LEU A 81 8.518 5.881 -9.254 1.00 74.15 N ATOM 1218 CA LEU A 81 7.100 6.289 -9.085 1.00 5.11 C ATOM 1219 C LEU A 81 6.620 7.096 -10.311 1.00 21.15 C ATOM 1220 O LEU A 81 5.444 7.045 -10.674 1.00 13.13 O ATOM 1221 CB LEU A 81 6.916 7.089 -7.760 1.00 54.12 C ATOM 1222 CG LEU A 81 6.833 6.228 -6.460 1.00 51.30 C ATOM 1223 CD1 LEU A 81 6.943 7.108 -5.203 1.00 0.24 C ATOM 1224 CD2 LEU A 81 5.525 5.398 -6.438 1.00 3.20 C ATOM 0 H LEU A 81 9.179 6.444 -8.718 1.00 74.15 H new ATOM 0 HA LEU A 81 6.482 5.394 -9.017 1.00 5.11 H new ATOM 0 HB2 LEU A 81 7.747 7.788 -7.660 1.00 54.12 H new ATOM 0 HB3 LEU A 81 6.006 7.685 -7.839 1.00 54.12 H new ATOM 0 HG LEU A 81 7.677 5.539 -6.459 1.00 51.30 H new ATOM 0 HD11 LEU A 81 6.882 6.481 -4.313 1.00 0.24 H new ATOM 0 HD12 LEU A 81 7.897 7.635 -5.210 1.00 0.24 H new ATOM 0 HD13 LEU A 81 6.128 7.832 -5.193 1.00 0.24 H new ATOM 0 HD21 LEU A 81 5.486 4.805 -5.524 1.00 3.20 H new ATOM 0 HD22 LEU A 81 4.667 6.070 -6.472 1.00 3.20 H new ATOM 0 HD23 LEU A 81 5.500 4.735 -7.303 1.00 3.20 H new ATOM 1236 N PHE A 82 7.538 7.848 -10.940 1.00 24.12 N ATOM 1237 CA PHE A 82 7.255 8.572 -12.202 1.00 60.00 C ATOM 1238 C PHE A 82 7.456 7.645 -13.421 1.00 71.45 C ATOM 1239 O PHE A 82 6.867 7.873 -14.478 1.00 4.01 O ATOM 1240 CB PHE A 82 8.151 9.841 -12.317 1.00 43.43 C ATOM 1241 CG PHE A 82 7.814 10.930 -11.290 1.00 12.01 C ATOM 1242 CD1 PHE A 82 6.621 11.651 -11.388 1.00 13.30 C ATOM 1243 CD2 PHE A 82 8.680 11.239 -10.240 1.00 61.11 C ATOM 1244 CE1 PHE A 82 6.308 12.634 -10.466 1.00 43.04 C ATOM 1245 CE2 PHE A 82 8.364 12.221 -9.319 1.00 71.25 C ATOM 1246 CZ PHE A 82 7.179 12.920 -9.435 1.00 71.24 C ATOM 0 H PHE A 82 8.490 7.974 -10.597 1.00 24.12 H new ATOM 0 HA PHE A 82 6.213 8.891 -12.189 1.00 60.00 H new ATOM 0 HB2 PHE A 82 9.194 9.550 -12.196 1.00 43.43 H new ATOM 0 HB3 PHE A 82 8.050 10.256 -13.320 1.00 43.43 H new ATOM 0 HD1 PHE A 82 5.934 11.438 -12.194 1.00 13.30 H new ATOM 0 HD2 PHE A 82 9.612 10.702 -10.145 1.00 61.11 H new ATOM 0 HE1 PHE A 82 5.380 13.179 -10.554 1.00 43.04 H new ATOM 0 HE2 PHE A 82 9.044 12.441 -8.509 1.00 71.25 H new ATOM 0 HZ PHE A 82 6.934 13.690 -8.719 1.00 71.24 H new ATOM 1256 N ASN A 83 8.299 6.607 -13.258 1.00 71.43 N ATOM 1257 CA ASN A 83 8.601 5.614 -14.321 1.00 50.35 C ATOM 1258 C ASN A 83 7.555 4.480 -14.300 1.00 43.32 C ATOM 1259 O ASN A 83 7.206 3.908 -15.335 1.00 2.43 O ATOM 1260 CB ASN A 83 10.043 5.048 -14.097 1.00 25.24 C ATOM 1261 CG ASN A 83 10.553 4.116 -15.204 1.00 54.41 C ATOM 1262 OD1 ASN A 83 10.199 4.260 -16.371 1.00 3.24 O ATOM 1263 ND2 ASN A 83 11.415 3.170 -14.847 1.00 11.23 N ATOM 0 H ASN A 83 8.794 6.428 -12.384 1.00 71.43 H new ATOM 0 HA ASN A 83 8.556 6.094 -15.299 1.00 50.35 H new ATOM 0 HB2 ASN A 83 10.735 5.885 -14.000 1.00 25.24 H new ATOM 0 HB3 ASN A 83 10.062 4.508 -13.151 1.00 25.24 H new ATOM 0 HD21 ASN A 83 11.801 2.540 -15.550 1.00 11.23 H new ATOM 0 HD22 ASN A 83 11.691 3.074 -13.870 1.00 11.23 H new ATOM 1270 N HIS A 84 7.056 4.176 -13.097 1.00 15.15 N ATOM 1271 CA HIS A 84 6.013 3.161 -12.857 1.00 42.10 C ATOM 1272 C HIS A 84 5.017 3.743 -11.828 1.00 13.12 C ATOM 1273 O HIS A 84 5.175 3.520 -10.618 1.00 54.15 O ATOM 1274 CB HIS A 84 6.622 1.836 -12.311 1.00 72.20 C ATOM 1275 CG HIS A 84 7.678 1.193 -13.173 1.00 43.14 C ATOM 1276 ND1 HIS A 84 7.387 0.296 -14.178 1.00 55.03 N ATOM 1277 CD2 HIS A 84 9.036 1.310 -13.169 1.00 43.43 C ATOM 1278 CE1 HIS A 84 8.504 -0.099 -14.755 1.00 31.22 C ATOM 1279 NE2 HIS A 84 9.513 0.497 -14.165 1.00 32.13 N ATOM 0 H HIS A 84 7.370 4.636 -12.242 1.00 15.15 H new ATOM 0 HA HIS A 84 5.513 2.926 -13.797 1.00 42.10 H new ATOM 0 HB2 HIS A 84 7.053 2.034 -11.329 1.00 72.20 H new ATOM 0 HB3 HIS A 84 5.813 1.120 -12.166 1.00 72.20 H new ATOM 0 HD2 HIS A 84 9.625 1.927 -12.506 1.00 43.43 H new ATOM 0 HE1 HIS A 84 8.577 -0.797 -15.576 1.00 31.22 H new ATOM 0 HE2 HIS A 84 10.496 0.375 -14.408 1.00 32.13 H new ATOM 1288 N PRO A 85 4.018 4.566 -12.277 1.00 12.11 N ATOM 1289 CA PRO A 85 3.012 5.154 -11.365 1.00 14.33 C ATOM 1290 C PRO A 85 2.067 4.085 -10.785 1.00 63.32 C ATOM 1291 O PRO A 85 1.567 4.240 -9.672 1.00 54.33 O ATOM 1292 CB PRO A 85 2.269 6.197 -12.251 1.00 72.15 C ATOM 1293 CG PRO A 85 3.118 6.348 -13.485 1.00 11.34 C ATOM 1294 CD PRO A 85 3.796 5.010 -13.673 1.00 63.43 C ATOM 0 HA PRO A 85 3.460 5.613 -10.484 1.00 14.33 H new ATOM 0 HB2 PRO A 85 1.266 5.855 -12.504 1.00 72.15 H new ATOM 0 HB3 PRO A 85 2.159 7.148 -11.730 1.00 72.15 H new ATOM 0 HG2 PRO A 85 2.509 6.605 -14.352 1.00 11.34 H new ATOM 0 HG3 PRO A 85 3.851 7.146 -13.362 1.00 11.34 H new ATOM 0 HD2 PRO A 85 3.169 4.311 -14.227 1.00 63.43 H new ATOM 0 HD3 PRO A 85 4.732 5.103 -14.223 1.00 63.43 H new ATOM 1302 N ARG A 86 1.834 3.009 -11.568 1.00 35.33 N ATOM 1303 CA ARG A 86 1.069 1.823 -11.131 1.00 52.33 C ATOM 1304 C ARG A 86 1.743 1.097 -9.947 1.00 60.22 C ATOM 1305 O ARG A 86 2.975 1.036 -9.845 1.00 45.42 O ATOM 1306 CB ARG A 86 0.875 0.857 -12.333 1.00 5.20 C ATOM 1307 CG ARG A 86 -0.304 1.220 -13.264 1.00 44.40 C ATOM 1308 CD ARG A 86 -0.189 0.616 -14.679 1.00 74.33 C ATOM 1309 NE ARG A 86 -0.105 -0.851 -14.675 1.00 11.24 N ATOM 1310 CZ ARG A 86 0.045 -1.621 -15.766 1.00 15.32 C ATOM 1311 NH1 ARG A 86 0.137 -1.090 -16.982 1.00 11.03 N1+ ATOM 1312 NH2 ARG A 86 0.094 -2.931 -15.619 1.00 51.52 N ATOM 0 H ARG A 86 2.174 2.940 -12.527 1.00 35.33 H new ATOM 0 HA ARG A 86 0.096 2.162 -10.776 1.00 52.33 H new ATOM 0 HB2 ARG A 86 1.793 0.839 -12.920 1.00 5.20 H new ATOM 0 HB3 ARG A 86 0.722 -0.152 -11.951 1.00 5.20 H new ATOM 0 HG2 ARG A 86 -1.233 0.879 -12.808 1.00 44.40 H new ATOM 0 HG3 ARG A 86 -0.369 2.305 -13.346 1.00 44.40 H new ATOM 0 HD2 ARG A 86 -1.052 0.923 -15.270 1.00 74.33 H new ATOM 0 HD3 ARG A 86 0.695 1.023 -15.171 1.00 74.33 H new ATOM 0 HE ARG A 86 -0.165 -1.322 -13.772 1.00 11.24 H new ATOM 0 HH11 ARG A 86 0.094 -0.078 -17.101 1.00 11.03 H new ATOM 0 HH12 ARG A 86 0.251 -1.695 -17.795 1.00 11.03 H new ATOM 0 HH21 ARG A 86 0.018 -3.343 -14.689 1.00 51.52 H new ATOM 0 HH22 ARG A 86 0.207 -3.532 -16.435 1.00 51.52 H new ATOM 1326 N LEU A 87 0.886 0.498 -9.108 1.00 52.23 N ATOM 1327 CA LEU A 87 1.252 -0.082 -7.809 1.00 35.35 C ATOM 1328 C LEU A 87 2.173 -1.298 -7.970 1.00 4.43 C ATOM 1329 O LEU A 87 3.256 -1.335 -7.375 1.00 70.10 O ATOM 1330 CB LEU A 87 -0.068 -0.421 -7.062 1.00 71.12 C ATOM 1331 CG LEU A 87 0.002 -0.786 -5.540 1.00 12.14 C ATOM 1332 CD1 LEU A 87 -1.380 -0.594 -4.897 1.00 51.01 C ATOM 1333 CD2 LEU A 87 0.496 -2.231 -5.293 1.00 40.12 C ATOM 0 H LEU A 87 -0.107 0.401 -9.320 1.00 52.23 H new ATOM 0 HA LEU A 87 1.829 0.631 -7.220 1.00 35.35 H new ATOM 0 HB2 LEU A 87 -0.736 0.434 -7.167 1.00 71.12 H new ATOM 0 HB3 LEU A 87 -0.536 -1.257 -7.581 1.00 71.12 H new ATOM 0 HG LEU A 87 0.729 -0.115 -5.082 1.00 12.14 H new ATOM 0 HD11 LEU A 87 -1.327 -0.849 -3.839 1.00 51.01 H new ATOM 0 HD12 LEU A 87 -1.690 0.445 -5.005 1.00 51.01 H new ATOM 0 HD13 LEU A 87 -2.104 -1.242 -5.391 1.00 51.01 H new ATOM 0 HD21 LEU A 87 0.524 -2.428 -4.221 1.00 40.12 H new ATOM 0 HD22 LEU A 87 -0.184 -2.935 -5.773 1.00 40.12 H new ATOM 0 HD23 LEU A 87 1.496 -2.350 -5.710 1.00 40.12 H new ATOM 1345 N ALA A 88 1.754 -2.272 -8.804 1.00 11.20 N ATOM 1346 CA ALA A 88 2.487 -3.562 -8.927 1.00 54.51 C ATOM 1347 C ALA A 88 3.752 -3.379 -9.755 1.00 72.31 C ATOM 1348 O ALA A 88 4.769 -4.040 -9.529 1.00 71.01 O ATOM 1349 CB ALA A 88 1.613 -4.647 -9.556 1.00 4.35 C ATOM 0 H ALA A 88 0.927 -2.199 -9.396 1.00 11.20 H new ATOM 0 HA ALA A 88 2.756 -3.881 -7.920 1.00 54.51 H new ATOM 0 HB1 ALA A 88 2.181 -5.574 -9.630 1.00 4.35 H new ATOM 0 HB2 ALA A 88 0.732 -4.810 -8.935 1.00 4.35 H new ATOM 0 HB3 ALA A 88 1.302 -4.332 -10.552 1.00 4.35 H new ATOM 1355 N ASP A 89 3.661 -2.454 -10.704 1.00 21.05 N ATOM 1356 CA ASP A 89 4.740 -2.126 -11.629 1.00 73.42 C ATOM 1357 C ASP A 89 5.877 -1.386 -10.889 1.00 74.44 C ATOM 1358 O ASP A 89 7.042 -1.464 -11.284 1.00 30.21 O ATOM 1359 CB ASP A 89 4.155 -1.289 -12.797 1.00 52.41 C ATOM 1360 CG ASP A 89 3.029 -2.034 -13.565 1.00 34.03 C ATOM 1361 OD1 ASP A 89 3.233 -2.415 -14.738 1.00 34.35 O ATOM 1362 OD2 ASP A 89 1.940 -2.261 -12.975 1.00 52.34 O1- ATOM 0 H ASP A 89 2.818 -1.900 -10.855 1.00 21.05 H new ATOM 0 HA ASP A 89 5.177 -3.035 -12.042 1.00 73.42 H new ATOM 0 HB2 ASP A 89 3.762 -0.351 -12.405 1.00 52.41 H new ATOM 0 HB3 ASP A 89 4.955 -1.034 -13.492 1.00 52.41 H new ATOM 1367 N PHE A 90 5.512 -0.666 -9.808 1.00 40.31 N ATOM 1368 CA PHE A 90 6.479 -0.057 -8.871 1.00 64.41 C ATOM 1369 C PHE A 90 6.980 -1.112 -7.862 1.00 55.44 C ATOM 1370 O PHE A 90 8.148 -1.090 -7.459 1.00 71.35 O ATOM 1371 CB PHE A 90 5.833 1.151 -8.131 1.00 13.53 C ATOM 1372 CG PHE A 90 6.747 1.828 -7.101 1.00 70.33 C ATOM 1373 CD1 PHE A 90 6.419 1.846 -5.742 1.00 34.25 C ATOM 1374 CD2 PHE A 90 7.943 2.435 -7.495 1.00 61.20 C ATOM 1375 CE1 PHE A 90 7.258 2.444 -4.819 1.00 71.14 C ATOM 1376 CE2 PHE A 90 8.780 3.034 -6.569 1.00 55.13 C ATOM 1377 CZ PHE A 90 8.437 3.040 -5.232 1.00 2.52 C ATOM 0 H PHE A 90 4.538 -0.490 -9.560 1.00 40.31 H new ATOM 0 HA PHE A 90 7.334 0.310 -9.439 1.00 64.41 H new ATOM 0 HB2 PHE A 90 5.527 1.892 -8.869 1.00 13.53 H new ATOM 0 HB3 PHE A 90 4.928 0.811 -7.627 1.00 13.53 H new ATOM 0 HD1 PHE A 90 5.500 1.388 -5.409 1.00 34.25 H new ATOM 0 HD2 PHE A 90 8.219 2.437 -8.539 1.00 61.20 H new ATOM 0 HE1 PHE A 90 6.992 2.446 -3.772 1.00 71.14 H new ATOM 0 HE2 PHE A 90 9.701 3.496 -6.893 1.00 55.13 H new ATOM 0 HZ PHE A 90 9.088 3.509 -4.509 1.00 2.52 H new ATOM 1387 N ALA A 91 6.091 -2.042 -7.478 1.00 44.42 N ATOM 1388 CA ALA A 91 6.393 -3.085 -6.481 1.00 12.33 C ATOM 1389 C ALA A 91 7.506 -4.031 -6.975 1.00 0.10 C ATOM 1390 O ALA A 91 8.387 -4.416 -6.201 1.00 73.13 O ATOM 1391 CB ALA A 91 5.122 -3.867 -6.129 1.00 43.22 C ATOM 0 H ALA A 91 5.142 -2.093 -7.849 1.00 44.42 H new ATOM 0 HA ALA A 91 6.760 -2.596 -5.579 1.00 12.33 H new ATOM 0 HB1 ALA A 91 5.359 -4.634 -5.392 1.00 43.22 H new ATOM 0 HB2 ALA A 91 4.378 -3.185 -5.717 1.00 43.22 H new ATOM 0 HB3 ALA A 91 4.724 -4.338 -7.028 1.00 43.22 H new ATOM 1397 N ALA A 92 7.472 -4.362 -8.276 1.00 44.44 N ATOM 1398 CA ALA A 92 8.455 -5.272 -8.899 1.00 0.22 C ATOM 1399 C ALA A 92 9.874 -4.670 -8.912 1.00 24.23 C ATOM 1400 O ALA A 92 10.858 -5.380 -8.665 1.00 22.24 O ATOM 1401 CB ALA A 92 8.020 -5.632 -10.324 1.00 12.21 C ATOM 0 H ALA A 92 6.768 -4.010 -8.925 1.00 44.44 H new ATOM 0 HA ALA A 92 8.489 -6.177 -8.293 1.00 0.22 H new ATOM 0 HB1 ALA A 92 8.754 -6.303 -10.770 1.00 12.21 H new ATOM 0 HB2 ALA A 92 7.049 -6.125 -10.294 1.00 12.21 H new ATOM 0 HB3 ALA A 92 7.948 -4.724 -10.923 1.00 12.21 H new ATOM 1407 N THR A 93 9.964 -3.345 -9.164 1.00 0.21 N ATOM 1408 CA THR A 93 11.259 -2.647 -9.337 1.00 51.10 C ATOM 1409 C THR A 93 11.892 -2.256 -7.972 1.00 21.53 C ATOM 1410 O THR A 93 12.979 -1.661 -7.932 1.00 35.52 O ATOM 1411 CB THR A 93 11.101 -1.397 -10.288 1.00 63.43 C ATOM 1412 OG1 THR A 93 12.387 -0.863 -10.643 1.00 62.22 O ATOM 1413 CG2 THR A 93 10.249 -0.277 -9.676 1.00 1.34 C ATOM 0 H THR A 93 9.152 -2.735 -9.253 1.00 0.21 H new ATOM 0 HA THR A 93 11.949 -3.343 -9.814 1.00 51.10 H new ATOM 0 HB THR A 93 10.584 -1.761 -11.175 1.00 63.43 H new ATOM 0 HG1 THR A 93 13.015 -1.003 -9.904 1.00 62.22 H new ATOM 0 HG21 THR A 93 10.179 0.553 -10.379 1.00 1.34 H new ATOM 0 HG22 THR A 93 9.250 -0.656 -9.461 1.00 1.34 H new ATOM 0 HG23 THR A 93 10.712 0.069 -8.752 1.00 1.34 H new ATOM 1421 N LEU A 94 11.209 -2.603 -6.857 1.00 22.25 N ATOM 1422 CA LEU A 94 11.763 -2.443 -5.495 1.00 5.30 C ATOM 1423 C LEU A 94 12.882 -3.467 -5.239 1.00 63.41 C ATOM 1424 O LEU A 94 12.696 -4.671 -5.443 1.00 51.23 O ATOM 1425 CB LEU A 94 10.656 -2.592 -4.417 1.00 35.43 C ATOM 1426 CG LEU A 94 9.554 -1.492 -4.416 1.00 1.41 C ATOM 1427 CD1 LEU A 94 8.502 -1.761 -3.323 1.00 10.34 C ATOM 1428 CD2 LEU A 94 10.173 -0.085 -4.272 1.00 72.11 C ATOM 0 H LEU A 94 10.269 -2.998 -6.876 1.00 22.25 H new ATOM 0 HA LEU A 94 12.179 -1.438 -5.426 1.00 5.30 H new ATOM 0 HB2 LEU A 94 10.175 -3.561 -4.550 1.00 35.43 H new ATOM 0 HB3 LEU A 94 11.131 -2.604 -3.436 1.00 35.43 H new ATOM 0 HG LEU A 94 9.043 -1.528 -5.378 1.00 1.41 H new ATOM 0 HD11 LEU A 94 7.745 -0.977 -3.346 1.00 10.34 H new ATOM 0 HD12 LEU A 94 8.030 -2.727 -3.502 1.00 10.34 H new ATOM 0 HD13 LEU A 94 8.986 -1.770 -2.346 1.00 10.34 H new ATOM 0 HD21 LEU A 94 9.380 0.663 -4.274 1.00 72.11 H new ATOM 0 HD22 LEU A 94 10.726 -0.025 -3.335 1.00 72.11 H new ATOM 0 HD23 LEU A 94 10.850 0.101 -5.105 1.00 72.11 H new ATOM 1440 N ARG A 95 14.036 -2.966 -4.795 1.00 33.33 N ATOM 1441 CA ARG A 95 15.221 -3.785 -4.478 1.00 42.55 C ATOM 1442 C ARG A 95 15.350 -3.908 -2.961 1.00 0.13 C ATOM 1443 O ARG A 95 15.122 -2.936 -2.258 1.00 74.40 O ATOM 1444 CB ARG A 95 16.472 -3.103 -5.077 1.00 11.44 C ATOM 1445 CG ARG A 95 16.393 -2.906 -6.605 1.00 3.42 C ATOM 1446 CD ARG A 95 17.572 -2.092 -7.156 1.00 31.42 C ATOM 1447 NE ARG A 95 18.875 -2.673 -6.788 1.00 14.40 N ATOM 1448 CZ ARG A 95 20.069 -2.098 -7.005 1.00 34.01 C ATOM 1449 NH1 ARG A 95 20.164 -0.908 -7.598 1.00 45.31 N1+ ATOM 1450 NH2 ARG A 95 21.165 -2.717 -6.601 1.00 30.53 N ATOM 0 H ARG A 95 14.182 -1.968 -4.641 1.00 33.33 H new ATOM 0 HA ARG A 95 15.122 -4.784 -4.904 1.00 42.55 H new ATOM 0 HB2 ARG A 95 16.610 -2.133 -4.600 1.00 11.44 H new ATOM 0 HB3 ARG A 95 17.351 -3.703 -4.841 1.00 11.44 H new ATOM 0 HG2 ARG A 95 16.369 -3.881 -7.093 1.00 3.42 H new ATOM 0 HG3 ARG A 95 15.460 -2.402 -6.855 1.00 3.42 H new ATOM 0 HD2 ARG A 95 17.496 -2.036 -8.242 1.00 31.42 H new ATOM 0 HD3 ARG A 95 17.513 -1.071 -6.779 1.00 31.42 H new ATOM 0 HE ARG A 95 18.870 -3.585 -6.332 1.00 14.40 H new ATOM 0 HH11 ARG A 95 19.321 -0.418 -7.896 1.00 45.31 H new ATOM 0 HH12 ARG A 95 21.080 -0.488 -7.754 1.00 45.31 H new ATOM 0 HH21 ARG A 95 21.097 -3.620 -6.131 1.00 30.53 H new ATOM 0 HH22 ARG A 95 22.079 -2.292 -6.759 1.00 30.53 H new ATOM 1464 N LYS A 96 15.715 -5.092 -2.455 1.00 73.11 N ATOM 1465 CA LYS A 96 15.851 -5.315 -1.009 1.00 72.24 C ATOM 1466 C LYS A 96 17.161 -4.694 -0.493 1.00 33.53 C ATOM 1467 O LYS A 96 18.250 -5.201 -0.768 1.00 35.13 O ATOM 1468 CB LYS A 96 15.761 -6.826 -0.670 1.00 3.24 C ATOM 1469 CG LYS A 96 14.390 -7.447 -1.022 1.00 43.30 C ATOM 1470 CD LYS A 96 14.253 -8.911 -0.551 1.00 3.25 C ATOM 1471 CE LYS A 96 12.868 -9.493 -0.870 1.00 62.43 C ATOM 1472 NZ LYS A 96 12.735 -10.895 -0.388 1.00 22.24 N1+ ATOM 0 H LYS A 96 15.922 -5.912 -3.026 1.00 73.11 H new ATOM 0 HA LYS A 96 15.023 -4.820 -0.501 1.00 72.24 H new ATOM 0 HB2 LYS A 96 16.544 -7.360 -1.209 1.00 3.24 H new ATOM 0 HB3 LYS A 96 15.954 -6.965 0.394 1.00 3.24 H new ATOM 0 HG2 LYS A 96 13.599 -6.849 -0.568 1.00 43.30 H new ATOM 0 HG3 LYS A 96 14.243 -7.403 -2.101 1.00 43.30 H new ATOM 0 HD2 LYS A 96 15.020 -9.519 -1.030 1.00 3.25 H new ATOM 0 HD3 LYS A 96 14.429 -8.964 0.523 1.00 3.25 H new ATOM 0 HE2 LYS A 96 12.098 -8.875 -0.408 1.00 62.43 H new ATOM 0 HE3 LYS A 96 12.699 -9.461 -1.946 1.00 62.43 H new ATOM 0 HZ1 LYS A 96 11.787 -11.254 -0.621 1.00 22.24 H new ATOM 0 HZ2 LYS A 96 13.453 -11.490 -0.848 1.00 22.24 H new ATOM 0 HZ3 LYS A 96 12.871 -10.922 0.643 1.00 22.24 H new ATOM 1486 N THR A 97 17.023 -3.566 0.216 1.00 64.33 N ATOM 1487 CA THR A 97 18.129 -2.884 0.887 1.00 24.42 C ATOM 1488 C THR A 97 18.578 -3.705 2.105 1.00 43.32 C ATOM 1489 O THR A 97 17.750 -4.028 2.973 1.00 4.33 O ATOM 1490 CB THR A 97 17.679 -1.461 1.354 1.00 24.15 C ATOM 1491 OG1 THR A 97 17.029 -0.812 0.277 1.00 55.25 O ATOM 1492 CG2 THR A 97 18.853 -0.579 1.813 1.00 60.14 C ATOM 0 H THR A 97 16.125 -3.098 0.339 1.00 64.33 H new ATOM 0 HA THR A 97 18.959 -2.784 0.188 1.00 24.42 H new ATOM 0 HB THR A 97 17.015 -1.598 2.208 1.00 24.15 H new ATOM 0 HG1 THR A 97 16.741 0.081 0.559 1.00 55.25 H new ATOM 0 HG21 THR A 97 18.476 0.395 2.125 1.00 60.14 H new ATOM 0 HG22 THR A 97 19.361 -1.057 2.651 1.00 60.14 H new ATOM 0 HG23 THR A 97 19.555 -0.450 0.989 1.00 60.14 H new