USER MOD reduce.3.24.130724 H: found=0, std=0, add=567, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 568 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 83 ASN : amide:sc= -0.0116 X(o=-0.38,f=-0.67) USER MOD Set 1.2: A 84 HIS : no HE2:sc= -1.13 K(o=-0.38,f=-3.6!) USER MOD Set 1.3: A 93 THR OG1 : rot 11:sc= 0.754 USER MOD Set 2.1: A 47 THR OG1 : rot -27:sc= 0.491 USER MOD Set 2.2: A 50 THR OG1 : rot -150:sc= 1.21 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 31 LYS NZ :NH3+ 159:sc= 0.492 (180deg=0.404) USER MOD Single : A 32 GLN :FLIP amide:sc= 0.282 F(o=-1.4,f=0.28) USER MOD Single : A 38 GLN : amide:sc= -0.584 X(o=-0.58,f=-0.15) USER MOD Single : A 39 GLN : amide:sc= -0.0086 X(o=-0.0086,f=-0.0086) USER MOD Single : A 42 SER OG : rot -4:sc= 0.479 USER MOD Single : A 43 THR OG1 : rot -140:sc= -1.43 USER MOD Single : A 45 ASN : amide:sc= -0.0497 K(o=-0.05,f=-2!) USER MOD Single : A 54 GLN : amide:sc= -0.113 K(o=-0.11,f=-1.8) USER MOD Single : A 55 GLN : amide:sc=-0.00329 X(o=-0.0033,f=-0.4) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 66:sc= 0.926 USER MOD Single : A 66 THR OG1 : rot 180:sc= -0.0126 USER MOD Single : A 68 GLN :FLIP amide:sc= -0.0433 F(o=-1.3,f=-0.043) USER MOD Single : A 70 HIS : no HD1:sc= 0.194 K(o=0.19,f=-3.1!) USER MOD Single : A 71 GLN : amide:sc= -0.295 X(o=-0.3,f=-0.28) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 77 GLN : amide:sc= 0.167 X(o=0.17,f=-0.041) USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 97 THR OG1 : rot 180:sc= -0.0833 USER MOD ----------------------------------------------------------------- ATOM 353 N LEU A 24 -7.309 -6.542 -7.320 1.00 70.13 N ATOM 354 CA LEU A 24 -6.801 -6.502 -5.937 1.00 15.42 C ATOM 355 C LEU A 24 -5.364 -7.102 -5.889 1.00 54.23 C ATOM 356 O LEU A 24 -5.153 -8.176 -6.453 1.00 53.50 O ATOM 357 CB LEU A 24 -7.770 -7.292 -5.006 1.00 23.13 C ATOM 358 CG LEU A 24 -7.513 -7.185 -3.463 1.00 54.24 C ATOM 359 CD1 LEU A 24 -7.781 -5.758 -2.924 1.00 23.24 C ATOM 360 CD2 LEU A 24 -8.329 -8.241 -2.681 1.00 25.41 C ATOM 0 HA LEU A 24 -6.752 -5.470 -5.589 1.00 15.42 H new ATOM 0 HB2 LEU A 24 -8.786 -6.951 -5.205 1.00 23.13 H new ATOM 0 HB3 LEU A 24 -7.726 -8.345 -5.285 1.00 23.13 H new ATOM 0 HG LEU A 24 -6.455 -7.394 -3.303 1.00 54.24 H new ATOM 0 HD11 LEU A 24 -7.590 -5.732 -1.851 1.00 23.24 H new ATOM 0 HD12 LEU A 24 -7.123 -5.050 -3.427 1.00 23.24 H new ATOM 0 HD13 LEU A 24 -8.819 -5.486 -3.114 1.00 23.24 H new ATOM 0 HD21 LEU A 24 -8.128 -8.140 -1.615 1.00 25.41 H new ATOM 0 HD22 LEU A 24 -9.392 -8.089 -2.866 1.00 25.41 H new ATOM 0 HD23 LEU A 24 -8.042 -9.240 -3.011 1.00 25.41 H new ATOM 372 N PRO A 25 -4.364 -6.384 -5.262 1.00 3.20 N ATOM 373 CA PRO A 25 -2.915 -6.761 -5.253 1.00 15.23 C ATOM 374 C PRO A 25 -2.647 -8.263 -5.012 1.00 10.44 C ATOM 375 O PRO A 25 -3.055 -8.822 -3.989 1.00 65.24 O ATOM 376 CB PRO A 25 -2.328 -5.879 -4.106 1.00 54.21 C ATOM 377 CG PRO A 25 -3.523 -5.274 -3.427 1.00 73.12 C ATOM 378 CD PRO A 25 -4.550 -5.128 -4.506 1.00 44.30 C ATOM 0 HA PRO A 25 -2.455 -6.590 -6.226 1.00 15.23 H new ATOM 0 HB2 PRO A 25 -1.740 -6.477 -3.410 1.00 54.21 H new ATOM 0 HB3 PRO A 25 -1.667 -5.108 -4.501 1.00 54.21 H new ATOM 0 HG2 PRO A 25 -3.885 -5.913 -2.622 1.00 73.12 H new ATOM 0 HG3 PRO A 25 -3.278 -4.309 -2.982 1.00 73.12 H new ATOM 0 HD2 PRO A 25 -5.559 -5.038 -4.103 1.00 44.30 H new ATOM 0 HD3 PRO A 25 -4.374 -4.247 -5.124 1.00 44.30 H new ATOM 386 N GLN A 26 -1.946 -8.884 -5.968 1.00 23.25 N ATOM 387 CA GLN A 26 -1.682 -10.328 -5.995 1.00 65.11 C ATOM 388 C GLN A 26 -0.169 -10.565 -5.998 1.00 1.14 C ATOM 389 O GLN A 26 0.500 -10.348 -7.018 1.00 24.32 O ATOM 390 CB GLN A 26 -2.353 -10.960 -7.248 1.00 40.32 C ATOM 391 CG GLN A 26 -3.894 -11.016 -7.183 1.00 4.01 C ATOM 392 CD GLN A 26 -4.540 -11.292 -8.535 1.00 1.43 C ATOM 393 OE1 GLN A 26 -4.858 -10.359 -9.281 1.00 43.54 O ATOM 394 NE2 GLN A 26 -4.734 -12.563 -8.862 1.00 74.32 N ATOM 0 H GLN A 26 -1.538 -8.387 -6.760 1.00 23.25 H new ATOM 0 HA GLN A 26 -2.105 -10.802 -5.109 1.00 65.11 H new ATOM 0 HB2 GLN A 26 -2.059 -10.390 -8.129 1.00 40.32 H new ATOM 0 HB3 GLN A 26 -1.970 -11.972 -7.380 1.00 40.32 H new ATOM 0 HG2 GLN A 26 -4.194 -11.792 -6.479 1.00 4.01 H new ATOM 0 HG3 GLN A 26 -4.270 -10.070 -6.794 1.00 4.01 H new ATOM 0 HE21 GLN A 26 -4.457 -13.303 -8.217 1.00 74.32 H new ATOM 0 HE22 GLN A 26 -5.160 -12.800 -9.758 1.00 74.32 H new ATOM 403 N GLY A 27 0.356 -10.963 -4.835 1.00 31.41 N ATOM 404 CA GLY A 27 1.774 -11.262 -4.661 1.00 21.34 C ATOM 405 C GLY A 27 2.249 -10.897 -3.265 1.00 51.41 C ATOM 406 O GLY A 27 1.436 -10.505 -2.410 1.00 3.13 O ATOM 0 H GLY A 27 -0.196 -11.086 -3.986 1.00 31.41 H new ATOM 0 HA2 GLY A 27 1.949 -12.323 -4.841 1.00 21.34 H new ATOM 0 HA3 GLY A 27 2.357 -10.713 -5.401 1.00 21.34 H new ATOM 410 N ASP A 28 3.565 -11.008 -3.029 1.00 13.12 N ATOM 411 CA ASP A 28 4.154 -10.759 -1.704 1.00 41.31 C ATOM 412 C ASP A 28 4.384 -9.257 -1.467 1.00 24.25 C ATOM 413 O ASP A 28 4.017 -8.726 -0.414 1.00 13.01 O ATOM 414 CB ASP A 28 5.478 -11.536 -1.535 1.00 22.33 C ATOM 415 CG ASP A 28 6.105 -11.330 -0.143 1.00 52.42 C ATOM 416 OD1 ASP A 28 7.224 -10.774 -0.055 1.00 1.20 O ATOM 417 OD2 ASP A 28 5.470 -11.714 0.873 1.00 45.23 O1- ATOM 0 H ASP A 28 4.245 -11.270 -3.743 1.00 13.12 H new ATOM 0 HA ASP A 28 3.444 -11.115 -0.958 1.00 41.31 H new ATOM 0 HB2 ASP A 28 5.296 -12.599 -1.695 1.00 22.33 H new ATOM 0 HB3 ASP A 28 6.185 -11.215 -2.300 1.00 22.33 H new ATOM 422 N ILE A 29 4.990 -8.580 -2.449 1.00 45.12 N ATOM 423 CA ILE A 29 5.348 -7.151 -2.324 1.00 72.23 C ATOM 424 C ILE A 29 4.123 -6.271 -2.641 1.00 33.44 C ATOM 425 O ILE A 29 3.961 -5.190 -2.075 1.00 40.41 O ATOM 426 CB ILE A 29 6.550 -6.778 -3.270 1.00 73.14 C ATOM 427 CG1 ILE A 29 7.741 -7.767 -3.076 1.00 61.55 C ATOM 428 CG2 ILE A 29 7.022 -5.326 -3.031 1.00 44.52 C ATOM 429 CD1 ILE A 29 8.353 -7.777 -1.675 1.00 22.02 C ATOM 0 H ILE A 29 5.246 -8.995 -3.345 1.00 45.12 H new ATOM 0 HA ILE A 29 5.663 -6.968 -1.297 1.00 72.23 H new ATOM 0 HB ILE A 29 6.194 -6.858 -4.297 1.00 73.14 H new ATOM 0 HG12 ILE A 29 7.399 -8.774 -3.314 1.00 61.55 H new ATOM 0 HG13 ILE A 29 8.521 -7.517 -3.795 1.00 61.55 H new ATOM 0 HG21 ILE A 29 7.853 -5.099 -3.699 1.00 44.52 H new ATOM 0 HG22 ILE A 29 6.199 -4.639 -3.228 1.00 44.52 H new ATOM 0 HG23 ILE A 29 7.347 -5.215 -1.997 1.00 44.52 H new ATOM 0 HD11 ILE A 29 9.172 -8.495 -1.641 1.00 22.02 H new ATOM 0 HD12 ILE A 29 8.732 -6.783 -1.436 1.00 22.02 H new ATOM 0 HD13 ILE A 29 7.592 -8.060 -0.948 1.00 22.02 H new ATOM 441 N GLU A 30 3.246 -6.793 -3.508 1.00 34.21 N ATOM 442 CA GLU A 30 2.060 -6.084 -4.016 1.00 13.43 C ATOM 443 C GLU A 30 1.111 -5.682 -2.867 1.00 61.33 C ATOM 444 O GLU A 30 0.661 -4.533 -2.801 1.00 22.24 O ATOM 445 CB GLU A 30 1.322 -6.986 -5.050 1.00 74.55 C ATOM 446 CG GLU A 30 2.048 -7.196 -6.406 1.00 75.30 C ATOM 447 CD GLU A 30 3.498 -7.745 -6.297 1.00 21.25 C ATOM 448 OE1 GLU A 30 3.695 -8.840 -5.717 1.00 53.31 O ATOM 449 OE2 GLU A 30 4.444 -7.083 -6.780 1.00 11.23 O1- ATOM 0 H GLU A 30 3.341 -7.736 -3.884 1.00 34.21 H new ATOM 0 HA GLU A 30 2.385 -5.165 -4.505 1.00 13.43 H new ATOM 0 HB2 GLU A 30 1.152 -7.962 -4.596 1.00 74.55 H new ATOM 0 HB3 GLU A 30 0.342 -6.552 -5.248 1.00 74.55 H new ATOM 0 HG2 GLU A 30 1.460 -7.884 -7.013 1.00 75.30 H new ATOM 0 HG3 GLU A 30 2.075 -6.245 -6.938 1.00 75.30 H new ATOM 456 N LYS A 31 0.843 -6.638 -1.957 1.00 42.42 N ATOM 457 CA LYS A 31 -0.051 -6.426 -0.791 1.00 20.43 C ATOM 458 C LYS A 31 0.535 -5.404 0.205 1.00 72.31 C ATOM 459 O LYS A 31 -0.211 -4.673 0.868 1.00 64.23 O ATOM 460 CB LYS A 31 -0.339 -7.780 -0.081 1.00 51.54 C ATOM 461 CG LYS A 31 0.925 -8.583 0.329 1.00 73.43 C ATOM 462 CD LYS A 31 0.590 -9.893 1.085 1.00 15.44 C ATOM 463 CE LYS A 31 1.798 -10.850 1.208 1.00 1.21 C ATOM 464 NZ LYS A 31 2.951 -10.257 1.941 1.00 24.03 N1+ ATOM 0 H LYS A 31 1.236 -7.578 -2.005 1.00 42.42 H new ATOM 0 HA LYS A 31 -0.989 -6.013 -1.163 1.00 20.43 H new ATOM 0 HB2 LYS A 31 -0.934 -7.587 0.811 1.00 51.54 H new ATOM 0 HB3 LYS A 31 -0.946 -8.398 -0.742 1.00 51.54 H new ATOM 0 HG2 LYS A 31 1.502 -8.823 -0.564 1.00 73.43 H new ATOM 0 HG3 LYS A 31 1.558 -7.958 0.959 1.00 73.43 H new ATOM 0 HD2 LYS A 31 0.227 -9.647 2.083 1.00 15.44 H new ATOM 0 HD3 LYS A 31 -0.221 -10.406 0.568 1.00 15.44 H new ATOM 0 HE2 LYS A 31 1.481 -11.759 1.719 1.00 1.21 H new ATOM 0 HE3 LYS A 31 2.123 -11.142 0.210 1.00 1.21 H new ATOM 0 HZ1 LYS A 31 3.563 -11.018 2.299 1.00 24.03 H new ATOM 0 HZ2 LYS A 31 3.495 -9.648 1.297 1.00 24.03 H new ATOM 0 HZ3 LYS A 31 2.600 -9.691 2.740 1.00 24.03 H new ATOM 478 N GLN A 32 1.873 -5.350 0.275 1.00 51.34 N ATOM 479 CA GLN A 32 2.608 -4.453 1.183 1.00 62.33 C ATOM 480 C GLN A 32 2.505 -2.999 0.705 1.00 21.14 C ATOM 481 O GLN A 32 2.111 -2.109 1.465 1.00 14.51 O ATOM 482 CB GLN A 32 4.088 -4.899 1.252 1.00 61.30 C ATOM 483 CG GLN A 32 4.996 -4.026 2.141 1.00 31.30 C ATOM 484 CD GLN A 32 6.461 -4.475 2.125 1.00 61.40 C ATOM 485 OE1 GLN A 32 7.176 -4.246 3.216 1.00 73.41 O flip ATOM 486 NE2 GLN A 32 6.947 -5.019 1.131 1.00 35.14 N flip ATOM 0 H GLN A 32 2.482 -5.932 -0.301 1.00 51.34 H new ATOM 0 HA GLN A 32 2.168 -4.510 2.179 1.00 62.33 H new ATOM 0 HB2 GLN A 32 4.125 -5.925 1.619 1.00 61.30 H new ATOM 0 HB3 GLN A 32 4.496 -4.907 0.241 1.00 61.30 H new ATOM 0 HG2 GLN A 32 4.936 -2.990 1.806 1.00 31.30 H new ATOM 0 HG3 GLN A 32 4.625 -4.052 3.166 1.00 31.30 H new ATOM 0 HE21 GLN A 32 6.370 -5.182 0.306 1.00 35.14 H new ATOM 0 HE22 GLN A 32 7.926 -5.306 1.134 1.00 35.14 H new ATOM 495 N VAL A 33 2.850 -2.792 -0.576 1.00 55.22 N ATOM 496 CA VAL A 33 2.813 -1.473 -1.223 1.00 63.40 C ATOM 497 C VAL A 33 1.368 -0.931 -1.252 1.00 62.45 C ATOM 498 O VAL A 33 1.141 0.255 -1.028 1.00 21.44 O ATOM 499 CB VAL A 33 3.430 -1.557 -2.672 1.00 20.12 C ATOM 500 CG1 VAL A 33 3.386 -0.205 -3.423 1.00 14.22 C ATOM 501 CG2 VAL A 33 4.877 -2.090 -2.601 1.00 32.25 C ATOM 0 H VAL A 33 3.164 -3.540 -1.194 1.00 55.22 H new ATOM 0 HA VAL A 33 3.418 -0.775 -0.644 1.00 63.40 H new ATOM 0 HB VAL A 33 2.813 -2.250 -3.243 1.00 20.12 H new ATOM 0 HG11 VAL A 33 3.824 -0.325 -4.414 1.00 14.22 H new ATOM 0 HG12 VAL A 33 2.351 0.123 -3.521 1.00 14.22 H new ATOM 0 HG13 VAL A 33 3.952 0.540 -2.864 1.00 14.22 H new ATOM 0 HG21 VAL A 33 5.294 -2.144 -3.606 1.00 32.25 H new ATOM 0 HG22 VAL A 33 5.483 -1.418 -1.992 1.00 32.25 H new ATOM 0 HG23 VAL A 33 4.877 -3.084 -2.154 1.00 32.25 H new ATOM 511 N ALA A 34 0.398 -1.846 -1.448 1.00 42.41 N ATOM 512 CA ALA A 34 -1.037 -1.517 -1.433 1.00 41.32 C ATOM 513 C ALA A 34 -1.489 -0.966 -0.087 1.00 23.24 C ATOM 514 O ALA A 34 -2.210 0.036 -0.035 1.00 71.30 O ATOM 515 CB ALA A 34 -1.855 -2.747 -1.777 1.00 32.45 C ATOM 0 H ALA A 34 0.590 -2.833 -1.621 1.00 42.41 H new ATOM 0 HA ALA A 34 -1.197 -0.740 -2.180 1.00 41.32 H new ATOM 0 HB1 ALA A 34 -2.915 -2.494 -1.764 1.00 32.45 H new ATOM 0 HB2 ALA A 34 -1.579 -3.101 -2.770 1.00 32.45 H new ATOM 0 HB3 ALA A 34 -1.659 -3.530 -1.045 1.00 32.45 H new ATOM 521 N ALA A 35 -1.058 -1.641 0.988 1.00 65.11 N ATOM 522 CA ALA A 35 -1.364 -1.239 2.361 1.00 53.42 C ATOM 523 C ALA A 35 -0.860 0.182 2.630 1.00 23.11 C ATOM 524 O ALA A 35 -1.624 1.048 3.059 1.00 22.43 O ATOM 525 CB ALA A 35 -0.744 -2.234 3.350 1.00 13.22 C ATOM 0 H ALA A 35 -0.486 -2.483 0.926 1.00 65.11 H new ATOM 0 HA ALA A 35 -2.446 -1.244 2.496 1.00 53.42 H new ATOM 0 HB1 ALA A 35 -0.977 -1.927 4.370 1.00 13.22 H new ATOM 0 HB2 ALA A 35 -1.151 -3.229 3.169 1.00 13.22 H new ATOM 0 HB3 ALA A 35 0.337 -2.255 3.215 1.00 13.22 H new ATOM 531 N LEU A 36 0.416 0.416 2.277 1.00 15.54 N ATOM 532 CA LEU A 36 1.103 1.699 2.502 1.00 31.03 C ATOM 533 C LEU A 36 0.448 2.847 1.701 1.00 71.02 C ATOM 534 O LEU A 36 0.388 3.978 2.178 1.00 43.20 O ATOM 535 CB LEU A 36 2.611 1.548 2.155 1.00 61.34 C ATOM 536 CG LEU A 36 3.401 0.506 3.021 1.00 63.04 C ATOM 537 CD1 LEU A 36 4.854 0.330 2.523 1.00 33.13 C ATOM 538 CD2 LEU A 36 3.362 0.877 4.522 1.00 1.31 C ATOM 0 H LEU A 36 1.003 -0.285 1.825 1.00 15.54 H new ATOM 0 HA LEU A 36 1.009 1.965 3.555 1.00 31.03 H new ATOM 0 HB2 LEU A 36 2.698 1.264 1.106 1.00 61.34 H new ATOM 0 HB3 LEU A 36 3.090 2.521 2.262 1.00 61.34 H new ATOM 0 HG LEU A 36 2.901 -0.456 2.904 1.00 63.04 H new ATOM 0 HD11 LEU A 36 5.367 -0.400 3.149 1.00 33.13 H new ATOM 0 HD12 LEU A 36 4.845 -0.020 1.491 1.00 33.13 H new ATOM 0 HD13 LEU A 36 5.376 1.286 2.578 1.00 33.13 H new ATOM 0 HD21 LEU A 36 3.919 0.135 5.095 1.00 1.31 H new ATOM 0 HD22 LEU A 36 3.812 1.859 4.666 1.00 1.31 H new ATOM 0 HD23 LEU A 36 2.328 0.899 4.865 1.00 1.31 H new ATOM 550 N TRP A 37 -0.071 2.538 0.501 1.00 54.24 N ATOM 551 CA TRP A 37 -0.789 3.531 -0.334 1.00 63.41 C ATOM 552 C TRP A 37 -2.172 3.859 0.265 1.00 52.10 C ATOM 553 O TRP A 37 -2.598 5.013 0.256 1.00 22.01 O ATOM 554 CB TRP A 37 -0.919 3.028 -1.801 1.00 51.25 C ATOM 555 CG TRP A 37 0.378 3.057 -2.591 1.00 1.21 C ATOM 556 CD1 TRP A 37 1.657 3.040 -2.099 1.00 55.02 C ATOM 557 CD2 TRP A 37 0.513 3.108 -4.020 1.00 50.52 C ATOM 558 NE1 TRP A 37 2.560 3.072 -3.123 1.00 24.54 N ATOM 559 CE2 TRP A 37 1.890 3.112 -4.309 1.00 12.12 C ATOM 560 CE3 TRP A 37 -0.394 3.147 -5.083 1.00 72.34 C ATOM 561 CZ2 TRP A 37 2.386 3.158 -5.603 1.00 41.23 C ATOM 562 CZ3 TRP A 37 0.101 3.191 -6.374 1.00 70.12 C ATOM 563 CH2 TRP A 37 1.481 3.193 -6.622 1.00 52.25 C ATOM 0 H TRP A 37 -0.010 1.610 0.082 1.00 54.24 H new ATOM 0 HA TRP A 37 -0.204 4.451 -0.344 1.00 63.41 H new ATOM 0 HB2 TRP A 37 -1.301 2.007 -1.790 1.00 51.25 H new ATOM 0 HB3 TRP A 37 -1.659 3.639 -2.318 1.00 51.25 H new ATOM 0 HD1 TRP A 37 1.914 3.006 -1.051 1.00 55.02 H new ATOM 0 HE1 TRP A 37 3.574 3.067 -3.017 1.00 24.54 H new ATOM 0 HE3 TRP A 37 -1.458 3.143 -4.900 1.00 72.34 H new ATOM 0 HZ2 TRP A 37 3.449 3.166 -5.796 1.00 41.23 H new ATOM 0 HZ3 TRP A 37 -0.588 3.224 -7.205 1.00 70.12 H new ATOM 0 HH2 TRP A 37 1.835 3.223 -7.642 1.00 52.25 H new ATOM 574 N GLN A 38 -2.844 2.839 0.824 1.00 2.33 N ATOM 575 CA GLN A 38 -4.181 3.002 1.445 1.00 0.45 C ATOM 576 C GLN A 38 -4.121 3.807 2.755 1.00 42.50 C ATOM 577 O GLN A 38 -5.117 4.419 3.145 1.00 54.34 O ATOM 578 CB GLN A 38 -4.846 1.612 1.670 1.00 34.22 C ATOM 579 CG GLN A 38 -5.322 0.943 0.365 1.00 0.11 C ATOM 580 CD GLN A 38 -5.850 -0.486 0.522 1.00 4.21 C ATOM 581 OE1 GLN A 38 -6.391 -0.859 1.563 1.00 30.10 O ATOM 582 NE2 GLN A 38 -5.700 -1.298 -0.523 1.00 60.33 N ATOM 0 H GLN A 38 -2.485 1.885 0.861 1.00 2.33 H new ATOM 0 HA GLN A 38 -4.797 3.577 0.753 1.00 0.45 H new ATOM 0 HB2 GLN A 38 -4.135 0.954 2.169 1.00 34.22 H new ATOM 0 HB3 GLN A 38 -5.697 1.729 2.341 1.00 34.22 H new ATOM 0 HG2 GLN A 38 -6.108 1.558 -0.074 1.00 0.11 H new ATOM 0 HG3 GLN A 38 -4.493 0.932 -0.342 1.00 0.11 H new ATOM 0 HE21 GLN A 38 -5.247 -0.959 -1.372 1.00 60.33 H new ATOM 0 HE22 GLN A 38 -6.038 -2.259 -0.475 1.00 60.33 H new ATOM 591 N GLN A 39 -2.952 3.799 3.422 1.00 42.33 N ATOM 592 CA GLN A 39 -2.740 4.552 4.677 1.00 41.25 C ATOM 593 C GLN A 39 -2.299 5.990 4.375 1.00 20.24 C ATOM 594 O GLN A 39 -2.949 6.958 4.796 1.00 61.30 O ATOM 595 CB GLN A 39 -1.671 3.860 5.566 1.00 0.45 C ATOM 596 CG GLN A 39 -1.930 2.377 5.890 1.00 74.12 C ATOM 597 CD GLN A 39 -3.321 2.087 6.459 1.00 64.34 C ATOM 598 OE1 GLN A 39 -3.543 2.140 7.671 1.00 21.00 O ATOM 599 NE2 GLN A 39 -4.266 1.750 5.590 1.00 41.43 N ATOM 0 H GLN A 39 -2.133 3.276 3.112 1.00 42.33 H new ATOM 0 HA GLN A 39 -3.688 4.572 5.215 1.00 41.25 H new ATOM 0 HB2 GLN A 39 -0.704 3.941 5.069 1.00 0.45 H new ATOM 0 HB3 GLN A 39 -1.594 4.410 6.504 1.00 0.45 H new ATOM 0 HG2 GLN A 39 -1.793 1.790 4.982 1.00 74.12 H new ATOM 0 HG3 GLN A 39 -1.180 2.038 6.605 1.00 74.12 H new ATOM 0 HE21 GLN A 39 -4.053 1.715 4.593 1.00 41.43 H new ATOM 0 HE22 GLN A 39 -5.205 1.526 5.919 1.00 41.43 H new ATOM 608 N LEU A 40 -1.194 6.100 3.623 1.00 3.11 N ATOM 609 CA LEU A 40 -0.517 7.371 3.345 1.00 53.24 C ATOM 610 C LEU A 40 -1.370 8.313 2.480 1.00 52.00 C ATOM 611 O LEU A 40 -1.455 9.504 2.782 1.00 33.43 O ATOM 612 CB LEU A 40 0.868 7.091 2.702 1.00 74.24 C ATOM 613 CG LEU A 40 2.032 6.790 3.697 1.00 21.41 C ATOM 614 CD1 LEU A 40 2.360 8.035 4.557 1.00 42.35 C ATOM 615 CD2 LEU A 40 1.749 5.555 4.592 1.00 42.14 C ATOM 0 H LEU A 40 -0.741 5.297 3.186 1.00 3.11 H new ATOM 0 HA LEU A 40 -0.368 7.892 4.290 1.00 53.24 H new ATOM 0 HB2 LEU A 40 0.768 6.244 2.023 1.00 74.24 H new ATOM 0 HB3 LEU A 40 1.147 7.953 2.096 1.00 74.24 H new ATOM 0 HG LEU A 40 2.906 6.545 3.093 1.00 21.41 H new ATOM 0 HD11 LEU A 40 3.174 7.800 5.242 1.00 42.35 H new ATOM 0 HD12 LEU A 40 2.659 8.858 3.907 1.00 42.35 H new ATOM 0 HD13 LEU A 40 1.478 8.326 5.128 1.00 42.35 H new ATOM 0 HD21 LEU A 40 2.591 5.392 5.264 1.00 42.14 H new ATOM 0 HD22 LEU A 40 0.846 5.729 5.177 1.00 42.14 H new ATOM 0 HD23 LEU A 40 1.610 4.675 3.964 1.00 42.14 H new ATOM 627 N LEU A 41 -1.994 7.782 1.412 1.00 35.22 N ATOM 628 CA LEU A 41 -2.930 8.572 0.575 1.00 70.23 C ATOM 629 C LEU A 41 -4.282 8.725 1.295 1.00 33.32 C ATOM 630 O LEU A 41 -5.036 9.660 1.007 1.00 54.24 O ATOM 631 CB LEU A 41 -3.148 7.904 -0.814 1.00 41.42 C ATOM 632 CG LEU A 41 -1.880 7.608 -1.661 1.00 74.03 C ATOM 633 CD1 LEU A 41 -2.230 6.918 -3.000 1.00 24.14 C ATOM 634 CD2 LEU A 41 -1.053 8.886 -1.883 1.00 12.04 C ATOM 0 H LEU A 41 -1.871 6.817 1.106 1.00 35.22 H new ATOM 0 HA LEU A 41 -2.488 9.556 0.416 1.00 70.23 H new ATOM 0 HB2 LEU A 41 -3.678 6.965 -0.659 1.00 41.42 H new ATOM 0 HB3 LEU A 41 -3.804 8.547 -1.400 1.00 41.42 H new ATOM 0 HG LEU A 41 -1.265 6.908 -1.095 1.00 74.03 H new ATOM 0 HD11 LEU A 41 -1.315 6.729 -3.562 1.00 24.14 H new ATOM 0 HD12 LEU A 41 -2.736 5.973 -2.801 1.00 24.14 H new ATOM 0 HD13 LEU A 41 -2.886 7.565 -3.582 1.00 24.14 H new ATOM 0 HD21 LEU A 41 -0.171 8.650 -2.479 1.00 12.04 H new ATOM 0 HD22 LEU A 41 -1.659 9.625 -2.408 1.00 12.04 H new ATOM 0 HD23 LEU A 41 -0.742 9.290 -0.920 1.00 12.04 H new ATOM 646 N SER A 42 -4.551 7.791 2.235 1.00 20.12 N ATOM 647 CA SER A 42 -5.821 7.675 2.965 1.00 20.24 C ATOM 648 C SER A 42 -6.967 7.377 1.982 1.00 22.53 C ATOM 649 O SER A 42 -7.865 8.198 1.769 1.00 31.52 O ATOM 650 CB SER A 42 -6.090 8.921 3.854 1.00 50.24 C ATOM 651 OG SER A 42 -5.044 9.103 4.797 1.00 21.51 O ATOM 0 H SER A 42 -3.870 7.083 2.509 1.00 20.12 H new ATOM 0 HA SER A 42 -5.756 6.834 3.655 1.00 20.24 H new ATOM 0 HB2 SER A 42 -6.179 9.808 3.227 1.00 50.24 H new ATOM 0 HB3 SER A 42 -7.040 8.803 4.376 1.00 50.24 H new ATOM 0 HG SER A 42 -4.409 8.360 4.729 1.00 21.51 H new ATOM 657 N THR A 43 -6.883 6.190 1.356 1.00 74.42 N ATOM 658 CA THR A 43 -7.808 5.750 0.294 1.00 15.14 C ATOM 659 C THR A 43 -8.564 4.495 0.738 1.00 0.14 C ATOM 660 O THR A 43 -7.997 3.652 1.443 1.00 71.40 O ATOM 661 CB THR A 43 -7.026 5.448 -1.030 1.00 13.14 C ATOM 662 OG1 THR A 43 -6.074 4.395 -0.816 1.00 63.00 O ATOM 663 CG2 THR A 43 -6.284 6.688 -1.547 1.00 3.04 C ATOM 0 H THR A 43 -6.163 5.501 1.575 1.00 74.42 H new ATOM 0 HA THR A 43 -8.520 6.554 0.108 1.00 15.14 H new ATOM 0 HB THR A 43 -7.761 5.145 -1.776 1.00 13.14 H new ATOM 0 HG1 THR A 43 -5.244 4.602 -1.294 1.00 63.00 H new ATOM 0 HG21 THR A 43 -5.754 6.438 -2.466 1.00 3.04 H new ATOM 0 HG22 THR A 43 -7.001 7.484 -1.747 1.00 3.04 H new ATOM 0 HG23 THR A 43 -5.569 7.024 -0.796 1.00 3.04 H new ATOM 671 N GLY A 44 -9.826 4.372 0.284 1.00 53.13 N ATOM 672 CA GLY A 44 -10.676 3.222 0.610 1.00 64.52 C ATOM 673 C GLY A 44 -10.094 1.897 0.130 1.00 21.32 C ATOM 674 O GLY A 44 -10.096 0.900 0.864 1.00 0.01 O ATOM 0 H GLY A 44 -10.278 5.064 -0.314 1.00 53.13 H new ATOM 0 HA2 GLY A 44 -10.822 3.179 1.689 1.00 64.52 H new ATOM 0 HA3 GLY A 44 -11.659 3.365 0.161 1.00 64.52 H new ATOM 678 N ASN A 45 -9.584 1.908 -1.111 1.00 43.32 N ATOM 679 CA ASN A 45 -8.900 0.752 -1.719 1.00 33.54 C ATOM 680 C ASN A 45 -8.005 1.219 -2.879 1.00 32.40 C ATOM 681 O ASN A 45 -8.295 2.225 -3.531 1.00 42.11 O ATOM 682 CB ASN A 45 -9.929 -0.316 -2.216 1.00 62.20 C ATOM 683 CG ASN A 45 -10.867 0.172 -3.341 1.00 2.21 C ATOM 684 OD1 ASN A 45 -11.170 1.362 -3.456 1.00 4.40 O ATOM 685 ND2 ASN A 45 -11.359 -0.750 -4.159 1.00 11.40 N ATOM 0 H ASN A 45 -9.634 2.721 -1.725 1.00 43.32 H new ATOM 0 HA ASN A 45 -8.277 0.284 -0.957 1.00 33.54 H new ATOM 0 HB2 ASN A 45 -9.383 -1.191 -2.570 1.00 62.20 H new ATOM 0 HB3 ASN A 45 -10.535 -0.639 -1.370 1.00 62.20 H new ATOM 0 HD21 ASN A 45 -12.003 -0.481 -4.903 1.00 11.40 H new ATOM 0 HD22 ASN A 45 -11.093 -1.728 -4.044 1.00 11.40 H new ATOM 692 N VAL A 46 -6.898 0.495 -3.110 1.00 23.21 N ATOM 693 CA VAL A 46 -6.036 0.667 -4.302 1.00 42.32 C ATOM 694 C VAL A 46 -5.711 -0.724 -4.879 1.00 61.44 C ATOM 695 O VAL A 46 -5.577 -1.702 -4.125 1.00 22.00 O ATOM 696 CB VAL A 46 -4.701 1.467 -4.010 1.00 5.41 C ATOM 697 CG1 VAL A 46 -4.978 2.950 -3.667 1.00 5.20 C ATOM 698 CG2 VAL A 46 -3.870 0.796 -2.902 1.00 21.14 C ATOM 0 H VAL A 46 -6.570 -0.232 -2.474 1.00 23.21 H new ATOM 0 HA VAL A 46 -6.589 1.269 -5.023 1.00 42.32 H new ATOM 0 HB VAL A 46 -4.116 1.446 -4.929 1.00 5.41 H new ATOM 0 HG11 VAL A 46 -4.035 3.461 -3.474 1.00 5.20 H new ATOM 0 HG12 VAL A 46 -5.485 3.429 -4.505 1.00 5.20 H new ATOM 0 HG13 VAL A 46 -5.609 3.007 -2.780 1.00 5.20 H new ATOM 0 HG21 VAL A 46 -2.961 1.373 -2.729 1.00 21.14 H new ATOM 0 HG22 VAL A 46 -4.455 0.755 -1.983 1.00 21.14 H new ATOM 0 HG23 VAL A 46 -3.605 -0.216 -3.208 1.00 21.14 H new ATOM 708 N THR A 47 -5.614 -0.801 -6.212 1.00 73.01 N ATOM 709 CA THR A 47 -5.399 -2.055 -6.952 1.00 43.44 C ATOM 710 C THR A 47 -4.014 -2.051 -7.621 1.00 65.32 C ATOM 711 O THR A 47 -3.318 -1.028 -7.592 1.00 75.51 O ATOM 712 CB THR A 47 -6.524 -2.240 -8.026 1.00 32.54 C ATOM 713 OG1 THR A 47 -6.541 -1.126 -8.934 1.00 12.41 O ATOM 714 CG2 THR A 47 -7.909 -2.390 -7.371 1.00 33.43 C ATOM 0 H THR A 47 -5.683 0.017 -6.817 1.00 73.01 H new ATOM 0 HA THR A 47 -5.440 -2.889 -6.252 1.00 43.44 H new ATOM 0 HB THR A 47 -6.302 -3.154 -8.577 1.00 32.54 H new ATOM 0 HG1 THR A 47 -6.186 -0.331 -8.483 1.00 12.41 H new ATOM 0 HG21 THR A 47 -8.666 -2.516 -8.145 1.00 33.43 H new ATOM 0 HG22 THR A 47 -7.910 -3.262 -6.717 1.00 33.43 H new ATOM 0 HG23 THR A 47 -8.134 -1.498 -6.786 1.00 33.43 H new ATOM 722 N ARG A 48 -3.653 -3.194 -8.253 1.00 44.13 N ATOM 723 CA ARG A 48 -2.351 -3.400 -8.946 1.00 34.10 C ATOM 724 C ARG A 48 -2.021 -2.253 -9.917 1.00 73.05 C ATOM 725 O ARG A 48 -0.865 -1.851 -10.059 1.00 4.03 O ATOM 726 CB ARG A 48 -2.378 -4.712 -9.780 1.00 62.33 C ATOM 727 CG ARG A 48 -2.688 -6.009 -9.006 1.00 43.32 C ATOM 728 CD ARG A 48 -2.872 -7.206 -9.960 1.00 52.31 C ATOM 729 NE ARG A 48 -3.805 -6.901 -11.076 1.00 60.02 N ATOM 730 CZ ARG A 48 -4.308 -7.804 -11.936 1.00 75.14 C ATOM 731 NH1 ARG A 48 -4.013 -9.094 -11.826 1.00 61.32 N1+ ATOM 732 NH2 ARG A 48 -5.086 -7.392 -12.930 1.00 4.42 N ATOM 0 H ARG A 48 -4.263 -4.010 -8.298 1.00 44.13 H new ATOM 0 HA ARG A 48 -1.595 -3.445 -8.162 1.00 34.10 H new ATOM 0 HB2 ARG A 48 -3.121 -4.600 -10.570 1.00 62.33 H new ATOM 0 HB3 ARG A 48 -1.410 -4.828 -10.267 1.00 62.33 H new ATOM 0 HG2 ARG A 48 -1.878 -6.220 -8.308 1.00 43.32 H new ATOM 0 HG3 ARG A 48 -3.592 -5.873 -8.413 1.00 43.32 H new ATOM 0 HD2 ARG A 48 -1.903 -7.494 -10.368 1.00 52.31 H new ATOM 0 HD3 ARG A 48 -3.249 -8.061 -9.398 1.00 52.31 H new ATOM 0 HE ARG A 48 -4.086 -5.928 -11.199 1.00 60.02 H new ATOM 0 HH11 ARG A 48 -3.396 -9.414 -11.080 1.00 61.32 H new ATOM 0 HH12 ARG A 48 -4.404 -9.765 -12.488 1.00 61.32 H new ATOM 0 HH21 ARG A 48 -5.296 -6.400 -13.035 1.00 4.42 H new ATOM 0 HH22 ARG A 48 -5.473 -8.068 -13.588 1.00 4.42 H new ATOM 746 N GLU A 49 -3.058 -1.747 -10.595 1.00 22.03 N ATOM 747 CA GLU A 49 -2.898 -0.822 -11.723 1.00 45.22 C ATOM 748 C GLU A 49 -3.318 0.613 -11.362 1.00 23.22 C ATOM 749 O GLU A 49 -3.286 1.492 -12.224 1.00 41.24 O ATOM 750 CB GLU A 49 -3.657 -1.379 -12.958 1.00 62.41 C ATOM 751 CG GLU A 49 -3.202 -2.811 -13.353 1.00 31.43 C ATOM 752 CD GLU A 49 -3.788 -3.316 -14.675 1.00 0.21 C ATOM 753 OE1 GLU A 49 -4.514 -4.339 -14.689 1.00 1.05 O ATOM 754 OE2 GLU A 49 -3.506 -2.691 -15.708 1.00 70.13 O1- ATOM 0 H GLU A 49 -4.030 -1.967 -10.378 1.00 22.03 H new ATOM 0 HA GLU A 49 -1.840 -0.754 -11.976 1.00 45.22 H new ATOM 0 HB2 GLU A 49 -4.726 -1.388 -12.747 1.00 62.41 H new ATOM 0 HB3 GLU A 49 -3.505 -0.709 -13.804 1.00 62.41 H new ATOM 0 HG2 GLU A 49 -2.114 -2.828 -13.421 1.00 31.43 H new ATOM 0 HG3 GLU A 49 -3.483 -3.501 -12.557 1.00 31.43 H new ATOM 761 N THR A 50 -3.691 0.848 -10.088 1.00 30.42 N ATOM 762 CA THR A 50 -3.934 2.205 -9.564 1.00 25.33 C ATOM 763 C THR A 50 -2.614 3.007 -9.556 1.00 63.25 C ATOM 764 O THR A 50 -1.558 2.472 -9.181 1.00 33.52 O ATOM 765 CB THR A 50 -4.550 2.152 -8.120 1.00 55.31 C ATOM 766 OG1 THR A 50 -5.830 1.499 -8.168 1.00 31.21 O ATOM 767 CG2 THR A 50 -4.730 3.547 -7.489 1.00 50.50 C ATOM 0 H THR A 50 -3.831 0.109 -9.399 1.00 30.42 H new ATOM 0 HA THR A 50 -4.652 2.703 -10.216 1.00 25.33 H new ATOM 0 HB THR A 50 -3.847 1.598 -7.498 1.00 55.31 H new ATOM 0 HG1 THR A 50 -6.406 1.857 -7.461 1.00 31.21 H new ATOM 0 HG21 THR A 50 -5.159 3.443 -6.493 1.00 50.50 H new ATOM 0 HG22 THR A 50 -3.761 4.041 -7.417 1.00 50.50 H new ATOM 0 HG23 THR A 50 -5.397 4.144 -8.111 1.00 50.50 H new ATOM 775 N ASP A 51 -2.694 4.279 -9.974 1.00 54.25 N ATOM 776 CA ASP A 51 -1.537 5.186 -10.050 1.00 54.15 C ATOM 777 C ASP A 51 -1.444 6.008 -8.764 1.00 2.24 C ATOM 778 O ASP A 51 -2.465 6.498 -8.284 1.00 73.44 O ATOM 779 CB ASP A 51 -1.667 6.157 -11.249 1.00 63.35 C ATOM 780 CG ASP A 51 -1.789 5.469 -12.612 1.00 21.41 C ATOM 781 OD1 ASP A 51 -2.862 4.907 -12.910 1.00 73.24 O ATOM 782 OD2 ASP A 51 -0.839 5.534 -13.408 1.00 14.11 O1- ATOM 0 H ASP A 51 -3.569 4.711 -10.271 1.00 54.25 H new ATOM 0 HA ASP A 51 -0.641 4.579 -10.181 1.00 54.15 H new ATOM 0 HB2 ASP A 51 -2.542 6.789 -11.095 1.00 63.35 H new ATOM 0 HB3 ASP A 51 -0.798 6.814 -11.264 1.00 63.35 H new ATOM 787 N PHE A 52 -0.218 6.169 -8.239 1.00 15.33 N ATOM 788 CA PHE A 52 0.045 6.963 -7.024 1.00 23.21 C ATOM 789 C PHE A 52 -0.439 8.422 -7.193 1.00 74.55 C ATOM 790 O PHE A 52 -1.248 8.920 -6.399 1.00 35.40 O ATOM 791 CB PHE A 52 1.568 6.935 -6.685 1.00 13.50 C ATOM 792 CG PHE A 52 1.911 7.580 -5.347 1.00 55.14 C ATOM 793 CD1 PHE A 52 1.796 6.852 -4.168 1.00 1.13 C ATOM 794 CD2 PHE A 52 2.339 8.908 -5.266 1.00 14.22 C ATOM 795 CE1 PHE A 52 2.092 7.425 -2.954 1.00 74.22 C ATOM 796 CE2 PHE A 52 2.635 9.479 -4.048 1.00 12.12 C ATOM 797 CZ PHE A 52 2.515 8.737 -2.893 1.00 55.42 C ATOM 0 H PHE A 52 0.620 5.753 -8.644 1.00 15.33 H new ATOM 0 HA PHE A 52 -0.513 6.517 -6.200 1.00 23.21 H new ATOM 0 HB2 PHE A 52 1.910 5.900 -6.678 1.00 13.50 H new ATOM 0 HB3 PHE A 52 2.117 7.447 -7.476 1.00 13.50 H new ATOM 0 HD1 PHE A 52 1.470 5.823 -4.206 1.00 1.13 H new ATOM 0 HD2 PHE A 52 2.439 9.493 -6.168 1.00 14.22 H new ATOM 0 HE1 PHE A 52 1.993 6.847 -2.047 1.00 74.22 H new ATOM 0 HE2 PHE A 52 2.961 10.507 -3.998 1.00 12.12 H new ATOM 0 HZ PHE A 52 2.752 9.183 -1.939 1.00 55.42 H new ATOM 807 N PHE A 53 0.052 9.075 -8.259 1.00 45.50 N ATOM 808 CA PHE A 53 -0.181 10.508 -8.510 1.00 72.24 C ATOM 809 C PHE A 53 -1.623 10.783 -8.984 1.00 45.11 C ATOM 810 O PHE A 53 -2.243 11.760 -8.546 1.00 52.24 O ATOM 811 CB PHE A 53 0.858 11.044 -9.528 1.00 3.44 C ATOM 812 CG PHE A 53 2.305 10.906 -9.040 1.00 60.41 C ATOM 813 CD1 PHE A 53 3.087 9.803 -9.397 1.00 22.42 C ATOM 814 CD2 PHE A 53 2.875 11.870 -8.202 1.00 24.44 C ATOM 815 CE1 PHE A 53 4.381 9.668 -8.923 1.00 54.35 C ATOM 816 CE2 PHE A 53 4.171 11.735 -7.737 1.00 64.41 C ATOM 817 CZ PHE A 53 4.925 10.636 -8.101 1.00 3.13 C ATOM 0 H PHE A 53 0.623 8.623 -8.973 1.00 45.50 H new ATOM 0 HA PHE A 53 -0.055 11.041 -7.567 1.00 72.24 H new ATOM 0 HB2 PHE A 53 0.746 10.507 -10.470 1.00 3.44 H new ATOM 0 HB3 PHE A 53 0.649 12.094 -9.733 1.00 3.44 H new ATOM 0 HD1 PHE A 53 2.677 9.047 -10.050 1.00 22.42 H new ATOM 0 HD2 PHE A 53 2.294 12.734 -7.913 1.00 24.44 H new ATOM 0 HE1 PHE A 53 4.967 8.803 -9.197 1.00 54.35 H new ATOM 0 HE2 PHE A 53 4.593 12.489 -7.089 1.00 64.41 H new ATOM 0 HZ PHE A 53 5.939 10.534 -7.743 1.00 3.13 H new ATOM 827 N GLN A 54 -2.154 9.901 -9.858 1.00 1.01 N ATOM 828 CA GLN A 54 -3.548 10.001 -10.376 1.00 74.21 C ATOM 829 C GLN A 54 -4.583 9.823 -9.244 1.00 71.10 C ATOM 830 O GLN A 54 -5.655 10.442 -9.278 1.00 22.35 O ATOM 831 CB GLN A 54 -3.759 8.976 -11.537 1.00 70.42 C ATOM 832 CG GLN A 54 -5.215 8.768 -12.060 1.00 2.40 C ATOM 833 CD GLN A 54 -5.990 7.651 -11.330 1.00 13.42 C ATOM 834 OE1 GLN A 54 -5.407 6.671 -10.863 1.00 42.14 O ATOM 835 NE2 GLN A 54 -7.303 7.791 -11.234 1.00 41.44 N ATOM 0 H GLN A 54 -1.637 9.102 -10.226 1.00 1.01 H new ATOM 0 HA GLN A 54 -3.703 11.002 -10.779 1.00 74.21 H new ATOM 0 HB2 GLN A 54 -3.141 9.289 -12.378 1.00 70.42 H new ATOM 0 HB3 GLN A 54 -3.380 8.009 -11.205 1.00 70.42 H new ATOM 0 HG2 GLN A 54 -5.764 9.704 -11.958 1.00 2.40 H new ATOM 0 HG3 GLN A 54 -5.178 8.535 -13.124 1.00 2.40 H new ATOM 0 HE21 GLN A 54 -7.759 8.613 -11.630 1.00 41.44 H new ATOM 0 HE22 GLN A 54 -7.859 7.077 -10.764 1.00 41.44 H new ATOM 844 N GLN A 55 -4.238 8.996 -8.238 1.00 65.50 N ATOM 845 CA GLN A 55 -5.101 8.742 -7.062 1.00 4.31 C ATOM 846 C GLN A 55 -5.194 9.988 -6.150 1.00 22.01 C ATOM 847 O GLN A 55 -6.139 10.128 -5.364 1.00 34.43 O ATOM 848 CB GLN A 55 -4.551 7.521 -6.262 1.00 23.10 C ATOM 849 CG GLN A 55 -5.439 7.048 -5.095 1.00 62.41 C ATOM 850 CD GLN A 55 -6.818 6.528 -5.529 1.00 45.42 C ATOM 851 OE1 GLN A 55 -6.975 5.949 -6.605 1.00 53.43 O ATOM 852 NE2 GLN A 55 -7.833 6.744 -4.702 1.00 21.41 N ATOM 0 H GLN A 55 -3.356 8.485 -8.215 1.00 65.50 H new ATOM 0 HA GLN A 55 -6.107 8.519 -7.416 1.00 4.31 H new ATOM 0 HB2 GLN A 55 -4.411 6.689 -6.951 1.00 23.10 H new ATOM 0 HB3 GLN A 55 -3.568 7.778 -5.868 1.00 23.10 H new ATOM 0 HG2 GLN A 55 -4.919 6.258 -4.553 1.00 62.41 H new ATOM 0 HG3 GLN A 55 -5.577 7.875 -4.399 1.00 62.41 H new ATOM 0 HE21 GLN A 55 -7.676 7.226 -3.817 1.00 21.41 H new ATOM 0 HE22 GLN A 55 -8.770 6.428 -4.951 1.00 21.41 H new ATOM 861 N GLY A 56 -4.220 10.904 -6.283 1.00 32.24 N ATOM 862 CA GLY A 56 -4.184 12.131 -5.479 1.00 41.52 C ATOM 863 C GLY A 56 -2.946 12.225 -4.597 1.00 33.41 C ATOM 864 O GLY A 56 -2.945 12.972 -3.611 1.00 14.03 O ATOM 0 H GLY A 56 -3.447 10.815 -6.942 1.00 32.24 H new ATOM 0 HA2 GLY A 56 -4.218 12.995 -6.142 1.00 41.52 H new ATOM 0 HA3 GLY A 56 -5.075 12.175 -4.852 1.00 41.52 H new ATOM 868 N GLY A 57 -1.888 11.473 -4.950 1.00 3.33 N ATOM 869 CA GLY A 57 -0.613 11.531 -4.239 1.00 61.32 C ATOM 870 C GLY A 57 0.317 12.576 -4.833 1.00 54.21 C ATOM 871 O GLY A 57 0.515 12.607 -6.049 1.00 41.51 O ATOM 0 H GLY A 57 -1.899 10.816 -5.730 1.00 3.33 H new ATOM 0 HA2 GLY A 57 -0.793 11.759 -3.188 1.00 61.32 H new ATOM 0 HA3 GLY A 57 -0.132 10.554 -4.275 1.00 61.32 H new ATOM 875 N ASP A 58 0.890 13.430 -3.975 1.00 1.54 N ATOM 876 CA ASP A 58 1.849 14.475 -4.385 1.00 52.00 C ATOM 877 C ASP A 58 3.285 13.941 -4.263 1.00 42.45 C ATOM 878 O ASP A 58 3.496 12.857 -3.708 1.00 2.52 O ATOM 879 CB ASP A 58 1.649 15.745 -3.516 1.00 33.24 C ATOM 880 CG ASP A 58 0.334 16.478 -3.824 1.00 13.43 C ATOM 881 OD1 ASP A 58 -0.656 16.289 -3.091 1.00 33.43 O ATOM 882 OD2 ASP A 58 0.277 17.224 -4.822 1.00 24.25 O1- ATOM 0 H ASP A 58 0.704 13.419 -2.972 1.00 1.54 H new ATOM 0 HA ASP A 58 1.672 14.744 -5.426 1.00 52.00 H new ATOM 0 HB2 ASP A 58 1.665 15.465 -2.463 1.00 33.24 H new ATOM 0 HB3 ASP A 58 2.485 16.425 -3.678 1.00 33.24 H new ATOM 887 N SER A 59 4.259 14.726 -4.759 1.00 60.21 N ATOM 888 CA SER A 59 5.696 14.361 -4.732 1.00 54.11 C ATOM 889 C SER A 59 6.254 14.407 -3.304 1.00 51.42 C ATOM 890 O SER A 59 7.232 13.723 -2.991 1.00 32.40 O ATOM 891 CB SER A 59 6.505 15.300 -5.646 1.00 62.22 C ATOM 892 OG SER A 59 6.323 16.660 -5.284 1.00 1.02 O ATOM 0 H SER A 59 4.077 15.632 -5.191 1.00 60.21 H new ATOM 0 HA SER A 59 5.788 13.339 -5.100 1.00 54.11 H new ATOM 0 HB2 SER A 59 7.563 15.045 -5.587 1.00 62.22 H new ATOM 0 HB3 SER A 59 6.199 15.154 -6.682 1.00 62.22 H new ATOM 0 HG SER A 59 6.850 17.231 -5.881 1.00 1.02 H new ATOM 898 N LEU A 60 5.623 15.237 -2.461 1.00 4.34 N ATOM 899 CA LEU A 60 5.954 15.368 -1.037 1.00 53.11 C ATOM 900 C LEU A 60 5.581 14.064 -0.316 1.00 0.24 C ATOM 901 O LEU A 60 6.401 13.476 0.407 1.00 11.31 O ATOM 902 CB LEU A 60 5.196 16.610 -0.452 1.00 71.23 C ATOM 903 CG LEU A 60 5.568 17.088 1.000 1.00 73.24 C ATOM 904 CD1 LEU A 60 4.947 16.203 2.110 1.00 73.34 C ATOM 905 CD2 LEU A 60 7.101 17.204 1.157 1.00 2.34 C ATOM 0 H LEU A 60 4.858 15.844 -2.755 1.00 4.34 H new ATOM 0 HA LEU A 60 7.022 15.532 -0.894 1.00 53.11 H new ATOM 0 HB2 LEU A 60 5.356 17.448 -1.130 1.00 71.23 H new ATOM 0 HB3 LEU A 60 4.129 16.387 -0.467 1.00 71.23 H new ATOM 0 HG LEU A 60 5.129 18.077 1.130 1.00 73.24 H new ATOM 0 HD11 LEU A 60 5.241 16.585 3.087 1.00 73.34 H new ATOM 0 HD12 LEU A 60 3.860 16.222 2.025 1.00 73.34 H new ATOM 0 HD13 LEU A 60 5.302 15.178 1.999 1.00 73.34 H new ATOM 0 HD21 LEU A 60 7.339 17.536 2.168 1.00 2.34 H new ATOM 0 HD22 LEU A 60 7.560 16.232 0.977 1.00 2.34 H new ATOM 0 HD23 LEU A 60 7.487 17.926 0.438 1.00 2.34 H new ATOM 917 N LEU A 61 4.335 13.615 -0.554 1.00 23.13 N ATOM 918 CA LEU A 61 3.809 12.362 0.004 1.00 75.35 C ATOM 919 C LEU A 61 4.601 11.173 -0.579 1.00 3.34 C ATOM 920 O LEU A 61 4.815 10.177 0.103 1.00 4.34 O ATOM 921 CB LEU A 61 2.268 12.258 -0.279 1.00 22.23 C ATOM 922 CG LEU A 61 1.423 11.358 0.695 1.00 3.41 C ATOM 923 CD1 LEU A 61 -0.090 11.621 0.541 1.00 30.44 C ATOM 924 CD2 LEU A 61 1.719 9.856 0.519 1.00 32.52 C ATOM 0 H LEU A 61 3.666 14.114 -1.140 1.00 23.13 H new ATOM 0 HA LEU A 61 3.936 12.343 1.086 1.00 75.35 H new ATOM 0 HB2 LEU A 61 1.851 13.265 -0.258 1.00 22.23 H new ATOM 0 HB3 LEU A 61 2.134 11.879 -1.292 1.00 22.23 H new ATOM 0 HG LEU A 61 1.727 11.639 1.704 1.00 3.41 H new ATOM 0 HD11 LEU A 61 -0.642 10.981 1.229 1.00 30.44 H new ATOM 0 HD12 LEU A 61 -0.302 12.666 0.767 1.00 30.44 H new ATOM 0 HD13 LEU A 61 -0.395 11.401 -0.482 1.00 30.44 H new ATOM 0 HD21 LEU A 61 1.109 9.281 1.215 1.00 32.52 H new ATOM 0 HD22 LEU A 61 1.484 9.556 -0.502 1.00 32.52 H new ATOM 0 HD23 LEU A 61 2.774 9.667 0.719 1.00 32.52 H new ATOM 936 N ALA A 62 5.068 11.318 -1.830 1.00 33.11 N ATOM 937 CA ALA A 62 5.891 10.304 -2.508 1.00 42.11 C ATOM 938 C ALA A 62 7.262 10.133 -1.825 1.00 72.13 C ATOM 939 O ALA A 62 7.735 9.012 -1.660 1.00 22.43 O ATOM 940 CB ALA A 62 6.045 10.680 -3.986 1.00 71.54 C ATOM 0 H ALA A 62 4.885 12.144 -2.400 1.00 33.11 H new ATOM 0 HA ALA A 62 5.387 9.340 -2.437 1.00 42.11 H new ATOM 0 HB1 ALA A 62 6.654 9.930 -4.491 1.00 71.54 H new ATOM 0 HB2 ALA A 62 5.062 10.724 -4.455 1.00 71.54 H new ATOM 0 HB3 ALA A 62 6.528 11.654 -4.065 1.00 71.54 H new ATOM 946 N THR A 63 7.871 11.264 -1.405 1.00 51.40 N ATOM 947 CA THR A 63 9.168 11.273 -0.679 1.00 42.43 C ATOM 948 C THR A 63 9.019 10.643 0.729 1.00 34.11 C ATOM 949 O THR A 63 9.983 10.147 1.319 1.00 41.22 O ATOM 950 CB THR A 63 9.721 12.740 -0.573 1.00 51.23 C ATOM 951 OG1 THR A 63 9.790 13.323 -1.885 1.00 2.45 O ATOM 952 CG2 THR A 63 11.124 12.808 0.070 1.00 61.44 C ATOM 0 H THR A 63 7.482 12.195 -1.557 1.00 51.40 H new ATOM 0 HA THR A 63 9.881 10.671 -1.242 1.00 42.43 H new ATOM 0 HB THR A 63 9.033 13.291 0.069 1.00 51.23 H new ATOM 0 HG1 THR A 63 8.884 13.430 -2.243 1.00 2.45 H new ATOM 0 HG21 THR A 63 11.453 13.846 0.116 1.00 61.44 H new ATOM 0 HG22 THR A 63 11.083 12.395 1.078 1.00 61.44 H new ATOM 0 HG23 THR A 63 11.828 12.231 -0.530 1.00 61.44 H new ATOM 960 N ARG A 64 7.789 10.662 1.253 1.00 32.53 N ATOM 961 CA ARG A 64 7.453 10.005 2.521 1.00 54.11 C ATOM 962 C ARG A 64 7.170 8.509 2.295 1.00 75.34 C ATOM 963 O ARG A 64 7.608 7.668 3.082 1.00 4.55 O ATOM 964 CB ARG A 64 6.240 10.719 3.167 1.00 3.03 C ATOM 965 CG ARG A 64 6.550 12.164 3.620 1.00 44.35 C ATOM 966 CD ARG A 64 5.370 12.848 4.325 1.00 12.02 C ATOM 967 NE ARG A 64 5.767 14.156 4.874 1.00 13.42 N ATOM 968 CZ ARG A 64 5.071 14.868 5.775 1.00 34.45 C ATOM 969 NH1 ARG A 64 3.906 14.425 6.242 1.00 52.03 N1+ ATOM 970 NH2 ARG A 64 5.557 16.023 6.216 1.00 4.03 N ATOM 0 H ARG A 64 6.999 11.132 0.811 1.00 32.53 H new ATOM 0 HA ARG A 64 8.300 10.077 3.203 1.00 54.11 H new ATOM 0 HB2 ARG A 64 5.416 10.738 2.453 1.00 3.03 H new ATOM 0 HB3 ARG A 64 5.903 10.141 4.027 1.00 3.03 H new ATOM 0 HG2 ARG A 64 7.407 12.150 4.293 1.00 44.35 H new ATOM 0 HG3 ARG A 64 6.837 12.756 2.751 1.00 44.35 H new ATOM 0 HD2 ARG A 64 4.548 12.980 3.621 1.00 12.02 H new ATOM 0 HD3 ARG A 64 5.002 12.209 5.128 1.00 12.02 H new ATOM 0 HE ARG A 64 6.645 14.555 4.542 1.00 13.42 H new ATOM 0 HH11 ARG A 64 3.531 13.534 5.916 1.00 52.03 H new ATOM 0 HH12 ARG A 64 3.388 14.976 6.926 1.00 52.03 H new ATOM 0 HH21 ARG A 64 6.454 16.364 5.870 1.00 4.03 H new ATOM 0 HH22 ARG A 64 5.033 16.569 6.900 1.00 4.03 H new ATOM 984 N LEU A 65 6.480 8.200 1.179 1.00 23.21 N ATOM 985 CA LEU A 65 6.029 6.834 0.836 1.00 72.34 C ATOM 986 C LEU A 65 7.245 5.928 0.583 1.00 54.43 C ATOM 987 O LEU A 65 7.250 4.749 0.986 1.00 25.32 O ATOM 988 CB LEU A 65 5.064 6.889 -0.400 1.00 22.14 C ATOM 989 CG LEU A 65 4.290 5.571 -0.794 1.00 24.14 C ATOM 990 CD1 LEU A 65 5.162 4.574 -1.601 1.00 70.21 C ATOM 991 CD2 LEU A 65 3.655 4.898 0.452 1.00 24.43 C ATOM 0 H LEU A 65 6.217 8.898 0.483 1.00 23.21 H new ATOM 0 HA LEU A 65 5.472 6.406 1.670 1.00 72.34 H new ATOM 0 HB2 LEU A 65 4.324 7.667 -0.212 1.00 22.14 H new ATOM 0 HB3 LEU A 65 5.647 7.205 -1.265 1.00 22.14 H new ATOM 0 HG LEU A 65 3.483 5.874 -1.461 1.00 24.14 H new ATOM 0 HD11 LEU A 65 4.574 3.688 -1.842 1.00 70.21 H new ATOM 0 HD12 LEU A 65 5.498 5.048 -2.523 1.00 70.21 H new ATOM 0 HD13 LEU A 65 6.028 4.284 -1.006 1.00 70.21 H new ATOM 0 HD21 LEU A 65 3.129 3.993 0.148 1.00 24.43 H new ATOM 0 HD22 LEU A 65 4.438 4.641 1.165 1.00 24.43 H new ATOM 0 HD23 LEU A 65 2.951 5.587 0.919 1.00 24.43 H new ATOM 1003 N THR A 66 8.275 6.507 -0.062 1.00 13.30 N ATOM 1004 CA THR A 66 9.568 5.848 -0.273 1.00 12.21 C ATOM 1005 C THR A 66 10.166 5.419 1.080 1.00 63.33 C ATOM 1006 O THR A 66 10.672 4.306 1.218 1.00 13.30 O ATOM 1007 CB THR A 66 10.571 6.792 -1.017 1.00 64.34 C ATOM 1008 OG1 THR A 66 10.689 8.027 -0.309 1.00 64.20 O ATOM 1009 CG2 THR A 66 10.148 7.086 -2.468 1.00 73.01 C ATOM 0 H THR A 66 8.229 7.449 -0.451 1.00 13.30 H new ATOM 0 HA THR A 66 9.401 4.969 -0.895 1.00 12.21 H new ATOM 0 HB THR A 66 11.528 6.272 -1.050 1.00 64.34 H new ATOM 0 HG1 THR A 66 11.319 8.614 -0.778 1.00 64.20 H new ATOM 0 HG21 THR A 66 10.880 7.745 -2.934 1.00 73.01 H new ATOM 0 HG22 THR A 66 10.093 6.152 -3.027 1.00 73.01 H new ATOM 0 HG23 THR A 66 9.171 7.569 -2.471 1.00 73.01 H new ATOM 1017 N GLY A 67 10.054 6.330 2.063 1.00 33.30 N ATOM 1018 CA GLY A 67 10.490 6.103 3.445 1.00 10.21 C ATOM 1019 C GLY A 67 9.829 4.901 4.114 1.00 3.13 C ATOM 1020 O GLY A 67 10.504 4.142 4.815 1.00 60.41 O ATOM 0 H GLY A 67 9.652 7.256 1.914 1.00 33.30 H new ATOM 0 HA2 GLY A 67 11.571 5.963 3.456 1.00 10.21 H new ATOM 0 HA3 GLY A 67 10.278 6.996 4.033 1.00 10.21 H new ATOM 1024 N GLN A 68 8.514 4.716 3.866 1.00 64.34 N ATOM 1025 CA GLN A 68 7.742 3.551 4.378 1.00 53.45 C ATOM 1026 C GLN A 68 8.298 2.213 3.845 1.00 62.14 C ATOM 1027 O GLN A 68 8.131 1.160 4.476 1.00 45.22 O ATOM 1028 CB GLN A 68 6.227 3.684 4.026 1.00 60.11 C ATOM 1029 CG GLN A 68 5.378 4.474 5.040 1.00 51.01 C ATOM 1030 CD GLN A 68 5.852 5.911 5.265 1.00 4.24 C ATOM 1031 OE1 GLN A 68 5.370 6.825 4.443 1.00 22.22 O flip ATOM 1032 NE2 GLN A 68 6.653 6.193 6.161 1.00 65.31 N flip ATOM 0 H GLN A 68 7.956 5.363 3.309 1.00 64.34 H new ATOM 0 HA GLN A 68 7.851 3.550 5.463 1.00 53.45 H new ATOM 0 HB2 GLN A 68 6.139 4.165 3.052 1.00 60.11 H new ATOM 0 HB3 GLN A 68 5.806 2.684 3.927 1.00 60.11 H new ATOM 0 HG2 GLN A 68 4.344 4.493 4.695 1.00 51.01 H new ATOM 0 HG3 GLN A 68 5.386 3.946 5.994 1.00 51.01 H new ATOM 0 HE21 GLN A 68 7.006 5.462 6.779 1.00 65.31 H new ATOM 0 HE22 GLN A 68 6.962 7.157 6.284 1.00 65.31 H new ATOM 1041 N LEU A 69 8.932 2.266 2.674 1.00 1.33 N ATOM 1042 CA LEU A 69 9.593 1.107 2.059 1.00 1.03 C ATOM 1043 C LEU A 69 11.040 0.965 2.563 1.00 4.23 C ATOM 1044 O LEU A 69 11.530 -0.154 2.709 1.00 74.44 O ATOM 1045 CB LEU A 69 9.525 1.255 0.524 1.00 24.03 C ATOM 1046 CG LEU A 69 8.071 1.268 -0.048 1.00 51.33 C ATOM 1047 CD1 LEU A 69 8.033 1.832 -1.473 1.00 34.13 C ATOM 1048 CD2 LEU A 69 7.441 -0.140 0.019 1.00 45.31 C ATOM 0 H LEU A 69 9.004 3.119 2.119 1.00 1.33 H new ATOM 0 HA LEU A 69 9.077 0.191 2.346 1.00 1.03 H new ATOM 0 HB2 LEU A 69 10.026 2.179 0.236 1.00 24.03 H new ATOM 0 HB3 LEU A 69 10.078 0.435 0.065 1.00 24.03 H new ATOM 0 HG LEU A 69 7.473 1.932 0.577 1.00 51.33 H new ATOM 0 HD11 LEU A 69 7.006 1.826 -1.839 1.00 34.13 H new ATOM 0 HD12 LEU A 69 8.411 2.854 -1.470 1.00 34.13 H new ATOM 0 HD13 LEU A 69 8.654 1.217 -2.124 1.00 34.13 H new ATOM 0 HD21 LEU A 69 6.429 -0.105 -0.385 1.00 45.31 H new ATOM 0 HD22 LEU A 69 8.042 -0.836 -0.567 1.00 45.31 H new ATOM 0 HD23 LEU A 69 7.407 -0.474 1.056 1.00 45.31 H new ATOM 1060 N HIS A 70 11.700 2.110 2.858 1.00 74.05 N ATOM 1061 CA HIS A 70 13.115 2.145 3.314 1.00 35.14 C ATOM 1062 C HIS A 70 13.297 1.377 4.637 1.00 54.13 C ATOM 1063 O HIS A 70 14.230 0.577 4.790 1.00 71.21 O ATOM 1064 CB HIS A 70 13.607 3.613 3.473 1.00 55.13 C ATOM 1065 CG HIS A 70 13.681 4.403 2.186 1.00 1.41 C ATOM 1066 ND1 HIS A 70 13.725 5.781 2.147 1.00 15.33 N ATOM 1067 CD2 HIS A 70 13.733 4.000 0.893 1.00 4.13 C ATOM 1068 CE1 HIS A 70 13.801 6.183 0.898 1.00 34.32 C ATOM 1069 NE2 HIS A 70 13.809 5.126 0.116 1.00 61.42 N ATOM 0 H HIS A 70 11.271 3.033 2.788 1.00 74.05 H new ATOM 0 HA HIS A 70 13.718 1.654 2.551 1.00 35.14 H new ATOM 0 HB2 HIS A 70 12.941 4.131 4.163 1.00 55.13 H new ATOM 0 HB3 HIS A 70 14.595 3.602 3.933 1.00 55.13 H new ATOM 0 HD2 HIS A 70 13.717 2.979 0.540 1.00 4.13 H new ATOM 0 HE1 HIS A 70 13.849 7.210 0.569 1.00 34.32 H new ATOM 0 HE2 HIS A 70 13.863 5.142 -0.902 1.00 61.42 H new ATOM 1078 N GLN A 71 12.366 1.630 5.567 1.00 51.42 N ATOM 1079 CA GLN A 71 12.282 0.933 6.872 1.00 45.22 C ATOM 1080 C GLN A 71 11.924 -0.561 6.689 1.00 10.23 C ATOM 1081 O GLN A 71 12.319 -1.397 7.499 1.00 1.43 O ATOM 1082 CB GLN A 71 11.230 1.635 7.771 1.00 34.14 C ATOM 1083 CG GLN A 71 9.873 1.826 7.072 1.00 42.30 C ATOM 1084 CD GLN A 71 8.798 2.505 7.914 1.00 63.32 C ATOM 1085 OE1 GLN A 71 9.081 3.305 8.805 1.00 55.01 O ATOM 1086 NE2 GLN A 71 7.545 2.211 7.607 1.00 73.24 N ATOM 0 H GLN A 71 11.637 2.332 5.439 1.00 51.42 H new ATOM 0 HA GLN A 71 13.259 0.982 7.353 1.00 45.22 H new ATOM 0 HB2 GLN A 71 11.086 1.048 8.678 1.00 34.14 H new ATOM 0 HB3 GLN A 71 11.614 2.608 8.078 1.00 34.14 H new ATOM 0 HG2 GLN A 71 10.028 2.414 6.167 1.00 42.30 H new ATOM 0 HG3 GLN A 71 9.503 0.850 6.758 1.00 42.30 H new ATOM 0 HE21 GLN A 71 7.346 1.543 6.862 1.00 73.24 H new ATOM 0 HE22 GLN A 71 6.778 2.652 8.115 1.00 73.24 H new ATOM 1095 N ALA A 72 11.178 -0.879 5.612 1.00 23.20 N ATOM 1096 CA ALA A 72 10.785 -2.269 5.277 1.00 10.14 C ATOM 1097 C ALA A 72 11.962 -3.056 4.658 1.00 11.15 C ATOM 1098 O ALA A 72 11.890 -4.283 4.517 1.00 32.53 O ATOM 1099 CB ALA A 72 9.581 -2.259 4.321 1.00 20.04 C ATOM 0 H ALA A 72 10.831 -0.185 4.950 1.00 23.20 H new ATOM 0 HA ALA A 72 10.502 -2.773 6.201 1.00 10.14 H new ATOM 0 HB1 ALA A 72 9.299 -3.284 4.080 1.00 20.04 H new ATOM 0 HB2 ALA A 72 8.741 -1.754 4.799 1.00 20.04 H new ATOM 0 HB3 ALA A 72 9.848 -1.731 3.405 1.00 20.04 H new ATOM 1105 N GLY A 73 13.030 -2.327 4.277 1.00 2.24 N ATOM 1106 CA GLY A 73 14.239 -2.926 3.707 1.00 61.24 C ATOM 1107 C GLY A 73 14.203 -2.976 2.190 1.00 11.31 C ATOM 1108 O GLY A 73 14.815 -3.850 1.579 1.00 43.42 O ATOM 0 H GLY A 73 13.072 -1.311 4.358 1.00 2.24 H new ATOM 0 HA2 GLY A 73 15.110 -2.354 4.028 1.00 61.24 H new ATOM 0 HA3 GLY A 73 14.359 -3.936 4.098 1.00 61.24 H new ATOM 1112 N TYR A 74 13.428 -2.058 1.587 1.00 21.33 N ATOM 1113 CA TYR A 74 13.365 -1.853 0.125 1.00 62.10 C ATOM 1114 C TYR A 74 13.746 -0.409 -0.167 1.00 51.04 C ATOM 1115 O TYR A 74 13.183 0.512 0.440 1.00 43.51 O ATOM 1116 CB TYR A 74 11.932 -2.143 -0.418 1.00 12.33 C ATOM 1117 CG TYR A 74 11.402 -3.527 -0.038 1.00 53.31 C ATOM 1118 CD1 TYR A 74 10.581 -3.698 1.078 1.00 12.54 C ATOM 1119 CD2 TYR A 74 11.732 -4.662 -0.781 1.00 53.10 C ATOM 1120 CE1 TYR A 74 10.124 -4.944 1.446 1.00 52.55 C ATOM 1121 CE2 TYR A 74 11.267 -5.910 -0.414 1.00 32.41 C ATOM 1122 CZ TYR A 74 10.460 -6.044 0.696 1.00 71.23 C ATOM 1123 OH TYR A 74 10.008 -7.294 1.071 1.00 34.40 O ATOM 0 H TYR A 74 12.818 -1.427 2.107 1.00 21.33 H new ATOM 0 HA TYR A 74 14.053 -2.539 -0.369 1.00 62.10 H new ATOM 0 HB2 TYR A 74 11.248 -1.384 -0.038 1.00 12.33 H new ATOM 0 HB3 TYR A 74 11.938 -2.051 -1.504 1.00 12.33 H new ATOM 0 HD1 TYR A 74 10.299 -2.836 1.664 1.00 12.54 H new ATOM 0 HD2 TYR A 74 12.359 -4.563 -1.655 1.00 53.10 H new ATOM 0 HE1 TYR A 74 9.503 -5.056 2.322 1.00 52.55 H new ATOM 0 HE2 TYR A 74 11.535 -6.780 -0.996 1.00 32.41 H new ATOM 0 HH TYR A 74 10.333 -7.964 0.434 1.00 34.40 H new ATOM 1133 N GLU A 75 14.702 -0.186 -1.078 1.00 30.25 N ATOM 1134 CA GLU A 75 14.993 1.163 -1.547 1.00 41.40 C ATOM 1135 C GLU A 75 13.855 1.596 -2.484 1.00 12.03 C ATOM 1136 O GLU A 75 13.210 0.757 -3.134 1.00 11.22 O ATOM 1137 CB GLU A 75 16.408 1.266 -2.190 1.00 4.53 C ATOM 1138 CG GLU A 75 16.699 0.396 -3.434 1.00 64.50 C ATOM 1139 CD GLU A 75 16.102 0.948 -4.745 1.00 52.24 C ATOM 1140 OE1 GLU A 75 16.610 1.976 -5.250 1.00 24.20 O ATOM 1141 OE2 GLU A 75 15.147 0.345 -5.278 1.00 40.51 O1- ATOM 0 H GLU A 75 15.278 -0.916 -1.497 1.00 30.25 H new ATOM 0 HA GLU A 75 15.031 1.856 -0.706 1.00 41.40 H new ATOM 0 HB2 GLU A 75 16.577 2.308 -2.463 1.00 4.53 H new ATOM 0 HB3 GLU A 75 17.143 1.014 -1.425 1.00 4.53 H new ATOM 0 HG2 GLU A 75 17.778 0.300 -3.552 1.00 64.50 H new ATOM 0 HG3 GLU A 75 16.306 -0.606 -3.263 1.00 64.50 H new ATOM 1148 N ALA A 76 13.595 2.892 -2.511 1.00 70.33 N ATOM 1149 CA ALA A 76 12.507 3.472 -3.286 1.00 75.30 C ATOM 1150 C ALA A 76 12.862 4.907 -3.598 1.00 43.33 C ATOM 1151 O ALA A 76 13.240 5.669 -2.701 1.00 71.03 O ATOM 1152 CB ALA A 76 11.175 3.371 -2.527 1.00 20.55 C ATOM 0 H ALA A 76 14.138 3.580 -1.990 1.00 70.33 H new ATOM 0 HA ALA A 76 12.376 2.920 -4.217 1.00 75.30 H new ATOM 0 HB1 ALA A 76 10.379 3.811 -3.128 1.00 20.55 H new ATOM 0 HB2 ALA A 76 10.945 2.323 -2.333 1.00 20.55 H new ATOM 0 HB3 ALA A 76 11.254 3.907 -1.581 1.00 20.55 H new ATOM 1158 N GLN A 77 12.789 5.262 -4.876 1.00 34.23 N ATOM 1159 CA GLN A 77 13.087 6.617 -5.351 1.00 51.31 C ATOM 1160 C GLN A 77 11.815 7.239 -5.935 1.00 12.24 C ATOM 1161 O GLN A 77 10.865 6.519 -6.276 1.00 53.11 O ATOM 1162 CB GLN A 77 14.223 6.583 -6.423 1.00 13.23 C ATOM 1163 CG GLN A 77 15.421 5.665 -6.078 1.00 44.22 C ATOM 1164 CD GLN A 77 16.115 5.982 -4.746 1.00 14.22 C ATOM 1165 OE1 GLN A 77 16.194 7.135 -4.307 1.00 54.35 O ATOM 1166 NE2 GLN A 77 16.610 4.948 -4.083 1.00 65.53 N ATOM 0 H GLN A 77 12.520 4.617 -5.619 1.00 34.23 H new ATOM 0 HA GLN A 77 13.432 7.224 -4.514 1.00 51.31 H new ATOM 0 HB2 GLN A 77 13.797 6.258 -7.372 1.00 13.23 H new ATOM 0 HB3 GLN A 77 14.593 7.598 -6.571 1.00 13.23 H new ATOM 0 HG2 GLN A 77 15.073 4.632 -6.053 1.00 44.22 H new ATOM 0 HG3 GLN A 77 16.156 5.735 -6.880 1.00 44.22 H new ATOM 0 HE21 GLN A 77 16.530 4.008 -4.471 1.00 65.53 H new ATOM 0 HE22 GLN A 77 17.072 5.092 -3.185 1.00 65.53 H new ATOM 1175 N LEU A 78 11.813 8.578 -6.045 1.00 44.24 N ATOM 1176 CA LEU A 78 10.769 9.320 -6.782 1.00 21.22 C ATOM 1177 C LEU A 78 10.807 8.914 -8.258 1.00 43.43 C ATOM 1178 O LEU A 78 9.777 8.874 -8.922 1.00 41.43 O ATOM 1179 CB LEU A 78 10.988 10.849 -6.639 1.00 14.23 C ATOM 1180 CG LEU A 78 10.920 11.394 -5.189 1.00 15.05 C ATOM 1181 CD1 LEU A 78 11.337 12.877 -5.119 1.00 34.43 C ATOM 1182 CD2 LEU A 78 9.523 11.173 -4.589 1.00 45.24 C ATOM 0 H LEU A 78 12.528 9.175 -5.630 1.00 44.24 H new ATOM 0 HA LEU A 78 9.792 9.075 -6.364 1.00 21.22 H new ATOM 0 HB2 LEU A 78 11.962 11.101 -7.059 1.00 14.23 H new ATOM 0 HB3 LEU A 78 10.238 11.365 -7.239 1.00 14.23 H new ATOM 0 HG LEU A 78 11.636 10.833 -4.588 1.00 15.05 H new ATOM 0 HD11 LEU A 78 11.277 13.224 -4.087 1.00 34.43 H new ATOM 0 HD12 LEU A 78 12.360 12.985 -5.479 1.00 34.43 H new ATOM 0 HD13 LEU A 78 10.669 13.473 -5.741 1.00 34.43 H new ATOM 0 HD21 LEU A 78 9.498 11.563 -3.571 1.00 45.24 H new ATOM 0 HD22 LEU A 78 8.780 11.692 -5.195 1.00 45.24 H new ATOM 0 HD23 LEU A 78 9.298 10.107 -4.574 1.00 45.24 H new ATOM 1194 N SER A 79 12.032 8.603 -8.721 1.00 25.13 N ATOM 1195 CA SER A 79 12.315 8.091 -10.066 1.00 0.45 C ATOM 1196 C SER A 79 11.515 6.805 -10.376 1.00 13.22 C ATOM 1197 O SER A 79 11.004 6.640 -11.485 1.00 11.33 O ATOM 1198 CB SER A 79 13.835 7.831 -10.188 1.00 20.11 C ATOM 1199 OG SER A 79 14.583 8.991 -9.843 1.00 63.51 O ATOM 0 H SER A 79 12.872 8.705 -8.151 1.00 25.13 H new ATOM 0 HA SER A 79 12.003 8.837 -10.797 1.00 0.45 H new ATOM 0 HB2 SER A 79 14.119 7.004 -9.537 1.00 20.11 H new ATOM 0 HB3 SER A 79 14.075 7.530 -11.208 1.00 20.11 H new ATOM 0 HG SER A 79 15.540 8.800 -9.927 1.00 63.51 H new ATOM 1205 N ASP A 80 11.393 5.913 -9.368 1.00 1.33 N ATOM 1206 CA ASP A 80 10.656 4.633 -9.509 1.00 30.24 C ATOM 1207 C ASP A 80 9.136 4.850 -9.407 1.00 73.44 C ATOM 1208 O ASP A 80 8.374 4.178 -10.093 1.00 53.41 O ATOM 1209 CB ASP A 80 11.119 3.582 -8.459 1.00 53.05 C ATOM 1210 CG ASP A 80 12.566 3.118 -8.662 1.00 53.20 C ATOM 1211 OD1 ASP A 80 12.794 2.184 -9.464 1.00 52.33 O ATOM 1212 OD2 ASP A 80 13.480 3.704 -8.052 1.00 10.01 O1- ATOM 0 H ASP A 80 11.797 6.055 -8.442 1.00 1.33 H new ATOM 0 HA ASP A 80 10.886 4.244 -10.501 1.00 30.24 H new ATOM 0 HB2 ASP A 80 11.018 4.007 -7.461 1.00 53.05 H new ATOM 0 HB3 ASP A 80 10.458 2.717 -8.505 1.00 53.05 H new ATOM 1217 N LEU A 81 8.707 5.781 -8.534 1.00 74.15 N ATOM 1218 CA LEU A 81 7.273 6.159 -8.385 1.00 5.11 C ATOM 1219 C LEU A 81 6.739 6.889 -9.636 1.00 21.15 C ATOM 1220 O LEU A 81 5.552 6.783 -9.963 1.00 13.13 O ATOM 1221 CB LEU A 81 7.074 7.041 -7.107 1.00 54.12 C ATOM 1222 CG LEU A 81 6.943 6.261 -5.759 1.00 51.30 C ATOM 1223 CD1 LEU A 81 7.116 7.190 -4.545 1.00 0.24 C ATOM 1224 CD2 LEU A 81 5.583 5.519 -5.689 1.00 3.20 C ATOM 0 H LEU A 81 9.333 6.294 -7.913 1.00 74.15 H new ATOM 0 HA LEU A 81 6.698 5.239 -8.275 1.00 5.11 H new ATOM 0 HB2 LEU A 81 7.916 7.728 -7.028 1.00 54.12 H new ATOM 0 HB3 LEU A 81 6.179 7.648 -7.243 1.00 54.12 H new ATOM 0 HG LEU A 81 7.746 5.524 -5.726 1.00 51.30 H new ATOM 0 HD11 LEU A 81 7.018 6.611 -3.627 1.00 0.24 H new ATOM 0 HD12 LEU A 81 8.102 7.653 -4.579 1.00 0.24 H new ATOM 0 HD13 LEU A 81 6.350 7.965 -4.568 1.00 0.24 H new ATOM 0 HD21 LEU A 81 5.510 4.982 -4.743 1.00 3.20 H new ATOM 0 HD22 LEU A 81 4.770 6.242 -5.759 1.00 3.20 H new ATOM 0 HD23 LEU A 81 5.512 4.811 -6.515 1.00 3.20 H new ATOM 1236 N PHE A 82 7.626 7.623 -10.318 1.00 24.12 N ATOM 1237 CA PHE A 82 7.266 8.469 -11.469 1.00 60.00 C ATOM 1238 C PHE A 82 7.256 7.624 -12.754 1.00 71.45 C ATOM 1239 O PHE A 82 6.336 7.727 -13.574 1.00 4.01 O ATOM 1240 CB PHE A 82 8.275 9.653 -11.578 1.00 43.43 C ATOM 1241 CG PHE A 82 7.709 10.908 -12.232 1.00 12.01 C ATOM 1242 CD1 PHE A 82 7.038 11.866 -11.464 1.00 13.30 C ATOM 1243 CD2 PHE A 82 7.856 11.148 -13.596 1.00 61.11 C ATOM 1244 CE1 PHE A 82 6.527 13.011 -12.040 1.00 43.04 C ATOM 1245 CE2 PHE A 82 7.344 12.295 -14.173 1.00 71.25 C ATOM 1246 CZ PHE A 82 6.685 13.231 -13.395 1.00 71.24 C ATOM 0 H PHE A 82 8.619 7.649 -10.088 1.00 24.12 H new ATOM 0 HA PHE A 82 6.267 8.881 -11.329 1.00 60.00 H new ATOM 0 HB2 PHE A 82 8.627 9.907 -10.578 1.00 43.43 H new ATOM 0 HB3 PHE A 82 9.144 9.322 -12.147 1.00 43.43 H new ATOM 0 HD1 PHE A 82 6.918 11.707 -10.403 1.00 13.30 H new ATOM 0 HD2 PHE A 82 8.377 10.429 -14.211 1.00 61.11 H new ATOM 0 HE1 PHE A 82 6.004 13.735 -11.432 1.00 43.04 H new ATOM 0 HE2 PHE A 82 7.459 12.461 -15.234 1.00 71.25 H new ATOM 0 HZ PHE A 82 6.295 14.131 -13.846 1.00 71.24 H new ATOM 1256 N ASN A 83 8.303 6.787 -12.910 1.00 71.43 N ATOM 1257 CA ASN A 83 8.442 5.849 -14.049 1.00 50.35 C ATOM 1258 C ASN A 83 7.432 4.691 -13.934 1.00 43.32 C ATOM 1259 O ASN A 83 6.961 4.165 -14.946 1.00 2.43 O ATOM 1260 CB ASN A 83 9.905 5.307 -14.103 1.00 25.24 C ATOM 1261 CG ASN A 83 10.196 4.331 -15.261 1.00 54.41 C ATOM 1262 OD1 ASN A 83 9.582 4.385 -16.324 1.00 3.24 O ATOM 1263 ND2 ASN A 83 11.165 3.449 -15.076 1.00 11.23 N ATOM 0 H ASN A 83 9.079 6.741 -12.249 1.00 71.43 H new ATOM 0 HA ASN A 83 8.227 6.382 -14.975 1.00 50.35 H new ATOM 0 HB2 ASN A 83 10.587 6.153 -14.181 1.00 25.24 H new ATOM 0 HB3 ASN A 83 10.126 4.805 -13.161 1.00 25.24 H new ATOM 0 HD21 ASN A 83 11.413 2.800 -15.822 1.00 11.23 H new ATOM 0 HD22 ASN A 83 11.664 3.419 -14.187 1.00 11.23 H new ATOM 1270 N HIS A 84 7.089 4.307 -12.693 1.00 15.15 N ATOM 1271 CA HIS A 84 6.112 3.234 -12.424 1.00 42.10 C ATOM 1272 C HIS A 84 5.059 3.776 -11.440 1.00 13.12 C ATOM 1273 O HIS A 84 5.186 3.579 -10.221 1.00 54.15 O ATOM 1274 CB HIS A 84 6.806 1.969 -11.838 1.00 72.20 C ATOM 1275 CG HIS A 84 8.120 1.610 -12.484 1.00 43.14 C ATOM 1276 ND1 HIS A 84 8.213 1.017 -13.721 1.00 55.03 N ATOM 1277 CD2 HIS A 84 9.399 1.808 -12.075 1.00 43.43 C ATOM 1278 CE1 HIS A 84 9.476 0.861 -14.043 1.00 31.22 C ATOM 1279 NE2 HIS A 84 10.213 1.335 -13.065 1.00 32.13 N ATOM 0 H HIS A 84 7.478 4.729 -11.850 1.00 15.15 H new ATOM 0 HA HIS A 84 5.637 2.935 -13.358 1.00 42.10 H new ATOM 0 HB2 HIS A 84 6.972 2.124 -10.772 1.00 72.20 H new ATOM 0 HB3 HIS A 84 6.127 1.122 -11.935 1.00 72.20 H new ATOM 0 HD1 HIS A 84 7.421 0.740 -14.301 1.00 55.03 H new ATOM 0 HD2 HIS A 84 9.714 2.255 -11.143 1.00 43.43 H new ATOM 0 HE1 HIS A 84 9.846 0.418 -14.956 1.00 31.22 H new ATOM 1288 N PRO A 85 4.042 4.548 -11.937 1.00 12.11 N ATOM 1289 CA PRO A 85 2.930 5.025 -11.091 1.00 14.33 C ATOM 1290 C PRO A 85 2.013 3.868 -10.648 1.00 63.32 C ATOM 1291 O PRO A 85 1.342 3.977 -9.625 1.00 54.33 O ATOM 1292 CB PRO A 85 2.184 6.049 -11.996 1.00 72.15 C ATOM 1293 CG PRO A 85 3.133 6.333 -13.127 1.00 11.34 C ATOM 1294 CD PRO A 85 3.899 5.051 -13.326 1.00 63.43 C ATOM 0 HA PRO A 85 3.275 5.472 -10.159 1.00 14.33 H new ATOM 0 HB2 PRO A 85 1.243 5.639 -12.364 1.00 72.15 H new ATOM 0 HB3 PRO A 85 1.942 6.959 -11.446 1.00 72.15 H new ATOM 0 HG2 PRO A 85 2.595 6.616 -14.032 1.00 11.34 H new ATOM 0 HG3 PRO A 85 3.802 7.158 -12.883 1.00 11.34 H new ATOM 0 HD2 PRO A 85 3.358 4.348 -13.959 1.00 63.43 H new ATOM 0 HD3 PRO A 85 4.866 5.224 -13.797 1.00 63.43 H new ATOM 1302 N ARG A 86 1.997 2.770 -11.434 1.00 35.33 N ATOM 1303 CA ARG A 86 1.193 1.573 -11.125 1.00 52.33 C ATOM 1304 C ARG A 86 1.785 0.806 -9.936 1.00 60.22 C ATOM 1305 O ARG A 86 2.997 0.616 -9.860 1.00 45.42 O ATOM 1306 CB ARG A 86 1.051 0.642 -12.366 1.00 5.20 C ATOM 1307 CG ARG A 86 -0.125 1.003 -13.296 1.00 44.40 C ATOM 1308 CD ARG A 86 0.010 2.375 -13.977 1.00 74.33 C ATOM 1309 NE ARG A 86 1.036 2.376 -15.032 1.00 11.24 N ATOM 1310 CZ ARG A 86 1.444 3.458 -15.728 1.00 15.32 C ATOM 1311 NH1 ARG A 86 0.935 4.661 -15.487 1.00 11.03 N1+ ATOM 1312 NH2 ARG A 86 2.341 3.320 -16.696 1.00 51.52 N ATOM 0 H ARG A 86 2.538 2.691 -12.295 1.00 35.33 H new ATOM 0 HA ARG A 86 0.194 1.913 -10.850 1.00 52.33 H new ATOM 0 HB2 ARG A 86 1.977 0.676 -12.940 1.00 5.20 H new ATOM 0 HB3 ARG A 86 0.926 -0.385 -12.023 1.00 5.20 H new ATOM 0 HG2 ARG A 86 -0.215 0.235 -14.065 1.00 44.40 H new ATOM 0 HG3 ARG A 86 -1.049 0.986 -12.718 1.00 44.40 H new ATOM 0 HD2 ARG A 86 -0.950 2.661 -14.407 1.00 74.33 H new ATOM 0 HD3 ARG A 86 0.261 3.127 -13.229 1.00 74.33 H new ATOM 0 HE ARG A 86 1.476 1.484 -15.256 1.00 11.24 H new ATOM 0 HH11 ARG A 86 0.223 4.779 -14.766 1.00 11.03 H new ATOM 0 HH12 ARG A 86 1.256 5.467 -16.023 1.00 11.03 H new ATOM 0 HH21 ARG A 86 2.720 2.398 -16.912 1.00 51.52 H new ATOM 0 HH22 ARG A 86 2.651 4.136 -17.224 1.00 51.52 H new ATOM 1326 N LEU A 87 0.888 0.340 -9.060 1.00 52.23 N ATOM 1327 CA LEU A 87 1.218 -0.265 -7.767 1.00 35.35 C ATOM 1328 C LEU A 87 2.114 -1.505 -7.913 1.00 4.43 C ATOM 1329 O LEU A 87 3.206 -1.547 -7.346 1.00 70.10 O ATOM 1330 CB LEU A 87 -0.119 -0.593 -7.053 1.00 71.12 C ATOM 1331 CG LEU A 87 -0.082 -0.977 -5.537 1.00 12.14 C ATOM 1332 CD1 LEU A 87 -1.477 -0.791 -4.927 1.00 51.01 C ATOM 1333 CD2 LEU A 87 0.407 -2.425 -5.292 1.00 40.12 C ATOM 0 H LEU A 87 -0.116 0.375 -9.237 1.00 52.23 H new ATOM 0 HA LEU A 87 1.801 0.435 -7.169 1.00 35.35 H new ATOM 0 HB2 LEU A 87 -0.773 0.273 -7.160 1.00 71.12 H new ATOM 0 HB3 LEU A 87 -0.589 -1.416 -7.592 1.00 71.12 H new ATOM 0 HG LEU A 87 0.637 -0.314 -5.056 1.00 12.14 H new ATOM 0 HD11 LEU A 87 -1.451 -1.059 -3.871 1.00 51.01 H new ATOM 0 HD12 LEU A 87 -1.783 0.250 -5.030 1.00 51.01 H new ATOM 0 HD13 LEU A 87 -2.190 -1.432 -5.446 1.00 51.01 H new ATOM 0 HD21 LEU A 87 0.411 -2.632 -4.222 1.00 40.12 H new ATOM 0 HD22 LEU A 87 -0.261 -3.125 -5.794 1.00 40.12 H new ATOM 0 HD23 LEU A 87 1.416 -2.540 -5.687 1.00 40.12 H new ATOM 1345 N ALA A 88 1.642 -2.495 -8.687 1.00 11.20 N ATOM 1346 CA ALA A 88 2.297 -3.813 -8.780 1.00 54.51 C ATOM 1347 C ALA A 88 3.586 -3.740 -9.607 1.00 72.31 C ATOM 1348 O ALA A 88 4.534 -4.485 -9.359 1.00 71.01 O ATOM 1349 CB ALA A 88 1.336 -4.846 -9.380 1.00 4.35 C ATOM 0 H ALA A 88 0.804 -2.408 -9.262 1.00 11.20 H new ATOM 0 HA ALA A 88 2.565 -4.124 -7.770 1.00 54.51 H new ATOM 0 HB1 ALA A 88 1.834 -5.813 -9.442 1.00 4.35 H new ATOM 0 HB2 ALA A 88 0.453 -4.932 -8.747 1.00 4.35 H new ATOM 0 HB3 ALA A 88 1.036 -4.527 -10.378 1.00 4.35 H new ATOM 1355 N ASP A 89 3.602 -2.822 -10.585 1.00 21.05 N ATOM 1356 CA ASP A 89 4.760 -2.623 -11.472 1.00 73.42 C ATOM 1357 C ASP A 89 5.886 -1.883 -10.712 1.00 74.44 C ATOM 1358 O ASP A 89 7.076 -2.110 -10.949 1.00 30.21 O ATOM 1359 CB ASP A 89 4.314 -1.858 -12.744 1.00 52.41 C ATOM 1360 CG ASP A 89 5.409 -1.782 -13.820 1.00 34.03 C ATOM 1361 OD1 ASP A 89 5.711 -2.824 -14.441 1.00 34.35 O ATOM 1362 OD2 ASP A 89 5.960 -0.691 -14.060 1.00 52.34 O1- ATOM 0 H ASP A 89 2.818 -2.200 -10.783 1.00 21.05 H new ATOM 0 HA ASP A 89 5.159 -3.587 -11.787 1.00 73.42 H new ATOM 0 HB2 ASP A 89 3.434 -2.346 -13.164 1.00 52.41 H new ATOM 0 HB3 ASP A 89 4.016 -0.847 -12.466 1.00 52.41 H new ATOM 1367 N PHE A 90 5.477 -1.013 -9.775 1.00 40.31 N ATOM 1368 CA PHE A 90 6.385 -0.329 -8.833 1.00 64.41 C ATOM 1369 C PHE A 90 6.909 -1.316 -7.769 1.00 55.44 C ATOM 1370 O PHE A 90 8.096 -1.291 -7.412 1.00 71.35 O ATOM 1371 CB PHE A 90 5.644 0.868 -8.165 1.00 13.53 C ATOM 1372 CG PHE A 90 6.416 1.547 -7.039 1.00 70.33 C ATOM 1373 CD1 PHE A 90 5.959 1.493 -5.719 1.00 34.25 C ATOM 1374 CD2 PHE A 90 7.615 2.213 -7.294 1.00 61.20 C ATOM 1375 CE1 PHE A 90 6.678 2.075 -4.699 1.00 71.14 C ATOM 1376 CE2 PHE A 90 8.331 2.801 -6.267 1.00 55.13 C ATOM 1377 CZ PHE A 90 7.864 2.732 -4.972 1.00 2.52 C ATOM 0 H PHE A 90 4.497 -0.760 -9.647 1.00 40.31 H new ATOM 0 HA PHE A 90 7.245 0.054 -9.383 1.00 64.41 H new ATOM 0 HB2 PHE A 90 5.417 1.610 -8.931 1.00 13.53 H new ATOM 0 HB3 PHE A 90 4.691 0.514 -7.772 1.00 13.53 H new ATOM 0 HD1 PHE A 90 5.030 0.988 -5.496 1.00 34.25 H new ATOM 0 HD2 PHE A 90 7.989 2.270 -8.306 1.00 61.20 H new ATOM 0 HE1 PHE A 90 6.315 2.018 -3.683 1.00 71.14 H new ATOM 0 HE2 PHE A 90 9.257 3.315 -6.480 1.00 55.13 H new ATOM 0 HZ PHE A 90 8.424 3.191 -4.171 1.00 2.52 H new ATOM 1387 N ALA A 91 6.009 -2.182 -7.282 1.00 44.42 N ATOM 1388 CA ALA A 91 6.326 -3.220 -6.284 1.00 12.33 C ATOM 1389 C ALA A 91 7.362 -4.220 -6.836 1.00 0.10 C ATOM 1390 O ALA A 91 8.228 -4.711 -6.102 1.00 73.13 O ATOM 1391 CB ALA A 91 5.033 -3.939 -5.863 1.00 43.22 C ATOM 0 H ALA A 91 5.031 -2.184 -7.571 1.00 44.42 H new ATOM 0 HA ALA A 91 6.768 -2.746 -5.408 1.00 12.33 H new ATOM 0 HB1 ALA A 91 5.267 -4.706 -5.125 1.00 43.22 H new ATOM 0 HB2 ALA A 91 4.340 -3.218 -5.429 1.00 43.22 H new ATOM 0 HB3 ALA A 91 4.574 -4.403 -6.736 1.00 43.22 H new ATOM 1397 N ALA A 92 7.271 -4.467 -8.151 1.00 44.44 N ATOM 1398 CA ALA A 92 8.203 -5.337 -8.883 1.00 0.22 C ATOM 1399 C ALA A 92 9.611 -4.720 -8.971 1.00 24.23 C ATOM 1400 O ALA A 92 10.610 -5.444 -8.956 1.00 22.24 O ATOM 1401 CB ALA A 92 7.651 -5.595 -10.283 1.00 12.21 C ATOM 0 H ALA A 92 6.542 -4.065 -8.741 1.00 44.44 H new ATOM 0 HA ALA A 92 8.296 -6.277 -8.339 1.00 0.22 H new ATOM 0 HB1 ALA A 92 8.338 -6.240 -10.832 1.00 12.21 H new ATOM 0 HB2 ALA A 92 6.679 -6.082 -10.207 1.00 12.21 H new ATOM 0 HB3 ALA A 92 7.542 -4.648 -10.811 1.00 12.21 H new ATOM 1407 N THR A 93 9.676 -3.375 -9.070 1.00 0.21 N ATOM 1408 CA THR A 93 10.949 -2.638 -9.217 1.00 51.10 C ATOM 1409 C THR A 93 11.579 -2.264 -7.864 1.00 21.53 C ATOM 1410 O THR A 93 12.618 -1.599 -7.842 1.00 35.52 O ATOM 1411 CB THR A 93 10.763 -1.355 -10.107 1.00 63.43 C ATOM 1412 OG1 THR A 93 9.653 -0.563 -9.652 1.00 62.22 O ATOM 1413 CG2 THR A 93 10.544 -1.717 -11.583 1.00 1.34 C ATOM 0 H THR A 93 8.853 -2.773 -9.050 1.00 0.21 H new ATOM 0 HA THR A 93 11.640 -3.317 -9.717 1.00 51.10 H new ATOM 0 HB THR A 93 11.683 -0.777 -10.016 1.00 63.43 H new ATOM 0 HG1 THR A 93 9.349 -0.895 -8.782 1.00 62.22 H new ATOM 0 HG21 THR A 93 10.419 -0.805 -12.167 1.00 1.34 H new ATOM 0 HG22 THR A 93 11.407 -2.270 -11.954 1.00 1.34 H new ATOM 0 HG23 THR A 93 9.650 -2.333 -11.678 1.00 1.34 H new ATOM 1421 N LEU A 94 10.974 -2.706 -6.743 1.00 22.25 N ATOM 1422 CA LEU A 94 11.556 -2.490 -5.406 1.00 5.30 C ATOM 1423 C LEU A 94 12.746 -3.437 -5.192 1.00 63.41 C ATOM 1424 O LEU A 94 12.604 -4.663 -5.282 1.00 51.23 O ATOM 1425 CB LEU A 94 10.503 -2.675 -4.287 1.00 35.43 C ATOM 1426 CG LEU A 94 9.411 -1.569 -4.208 1.00 1.41 C ATOM 1427 CD1 LEU A 94 8.426 -1.854 -3.065 1.00 10.34 C ATOM 1428 CD2 LEU A 94 10.043 -0.167 -4.062 1.00 72.11 C ATOM 0 H LEU A 94 10.088 -3.211 -6.738 1.00 22.25 H new ATOM 0 HA LEU A 94 11.907 -1.459 -5.354 1.00 5.30 H new ATOM 0 HB2 LEU A 94 10.012 -3.637 -4.430 1.00 35.43 H new ATOM 0 HB3 LEU A 94 11.020 -2.720 -3.329 1.00 35.43 H new ATOM 0 HG LEU A 94 8.853 -1.582 -5.144 1.00 1.41 H new ATOM 0 HD11 LEU A 94 7.672 -1.067 -3.030 1.00 10.34 H new ATOM 0 HD12 LEU A 94 7.940 -2.815 -3.234 1.00 10.34 H new ATOM 0 HD13 LEU A 94 8.966 -1.882 -2.118 1.00 10.34 H new ATOM 0 HD21 LEU A 94 9.255 0.584 -4.009 1.00 72.11 H new ATOM 0 HD22 LEU A 94 10.640 -0.130 -3.151 1.00 72.11 H new ATOM 0 HD23 LEU A 94 10.681 0.036 -4.922 1.00 72.11 H new ATOM 1440 N ARG A 95 13.916 -2.845 -4.941 1.00 33.33 N ATOM 1441 CA ARG A 95 15.172 -3.574 -4.733 1.00 42.55 C ATOM 1442 C ARG A 95 15.462 -3.608 -3.227 1.00 0.13 C ATOM 1443 O ARG A 95 15.445 -2.557 -2.581 1.00 74.40 O ATOM 1444 CB ARG A 95 16.305 -2.847 -5.508 1.00 11.44 C ATOM 1445 CG ARG A 95 15.944 -2.545 -6.988 1.00 3.42 C ATOM 1446 CD ARG A 95 16.819 -1.446 -7.630 1.00 31.42 C ATOM 1447 NE ARG A 95 16.273 -0.995 -8.932 1.00 14.40 N ATOM 1448 CZ ARG A 95 15.239 -0.136 -9.093 1.00 34.01 C ATOM 1449 NH1 ARG A 95 14.599 0.386 -8.056 1.00 45.31 N1+ ATOM 1450 NH2 ARG A 95 14.843 0.193 -10.310 1.00 30.53 N ATOM 0 H ARG A 95 14.020 -1.832 -4.875 1.00 33.33 H new ATOM 0 HA ARG A 95 15.104 -4.597 -5.103 1.00 42.55 H new ATOM 0 HB2 ARG A 95 16.540 -1.911 -5.001 1.00 11.44 H new ATOM 0 HB3 ARG A 95 17.206 -3.460 -5.479 1.00 11.44 H new ATOM 0 HG2 ARG A 95 16.042 -3.461 -7.571 1.00 3.42 H new ATOM 0 HG3 ARG A 95 14.898 -2.242 -7.043 1.00 3.42 H new ATOM 0 HD2 ARG A 95 16.889 -0.596 -6.952 1.00 31.42 H new ATOM 0 HD3 ARG A 95 17.831 -1.825 -7.772 1.00 31.42 H new ATOM 0 HE ARG A 95 16.712 -1.362 -9.776 1.00 14.40 H new ATOM 0 HH11 ARG A 95 14.882 0.143 -7.107 1.00 45.31 H new ATOM 0 HH12 ARG A 95 13.823 1.031 -8.207 1.00 45.31 H new ATOM 0 HH21 ARG A 95 15.316 -0.200 -11.124 1.00 30.53 H new ATOM 0 HH22 ARG A 95 14.064 0.840 -10.436 1.00 30.53 H new ATOM 1464 N LYS A 96 15.703 -4.805 -2.666 1.00 73.11 N ATOM 1465 CA LYS A 96 15.952 -4.961 -1.227 1.00 72.24 C ATOM 1466 C LYS A 96 17.274 -4.282 -0.829 1.00 33.53 C ATOM 1467 O LYS A 96 18.343 -4.643 -1.339 1.00 35.13 O ATOM 1468 CB LYS A 96 15.956 -6.457 -0.809 1.00 3.24 C ATOM 1469 CG LYS A 96 14.591 -7.162 -0.967 1.00 43.30 C ATOM 1470 CD LYS A 96 14.609 -8.613 -0.432 1.00 3.25 C ATOM 1471 CE LYS A 96 13.235 -9.293 -0.525 1.00 62.43 C ATOM 1472 NZ LYS A 96 13.262 -10.685 0.009 1.00 22.24 N1+ ATOM 0 H LYS A 96 15.730 -5.679 -3.191 1.00 73.11 H new ATOM 0 HA LYS A 96 15.137 -4.471 -0.695 1.00 72.24 H new ATOM 0 HB2 LYS A 96 16.698 -6.988 -1.406 1.00 3.24 H new ATOM 0 HB3 LYS A 96 16.272 -6.531 0.231 1.00 3.24 H new ATOM 0 HG2 LYS A 96 13.828 -6.592 -0.437 1.00 43.30 H new ATOM 0 HG3 LYS A 96 14.309 -7.170 -2.020 1.00 43.30 H new ATOM 0 HD2 LYS A 96 15.338 -9.195 -0.996 1.00 3.25 H new ATOM 0 HD3 LYS A 96 14.939 -8.609 0.607 1.00 3.25 H new ATOM 0 HE2 LYS A 96 12.502 -8.706 0.029 1.00 62.43 H new ATOM 0 HE3 LYS A 96 12.909 -9.310 -1.565 1.00 62.43 H new ATOM 0 HZ1 LYS A 96 12.315 -11.107 -0.073 1.00 22.24 H new ATOM 0 HZ2 LYS A 96 13.942 -11.253 -0.536 1.00 22.24 H new ATOM 0 HZ3 LYS A 96 13.548 -10.668 1.009 1.00 22.24 H new ATOM 1486 N THR A 97 17.158 -3.279 0.054 1.00 64.33 N ATOM 1487 CA THR A 97 18.286 -2.531 0.627 1.00 24.42 C ATOM 1488 C THR A 97 19.211 -3.470 1.429 1.00 43.32 C ATOM 1489 O THR A 97 18.762 -4.526 1.906 1.00 4.33 O ATOM 1490 CB THR A 97 17.739 -1.407 1.575 1.00 24.15 C ATOM 1491 OG1 THR A 97 16.708 -0.686 0.898 1.00 55.25 O ATOM 1492 CG2 THR A 97 18.823 -0.407 2.032 1.00 60.14 C ATOM 0 H THR A 97 16.253 -2.958 0.398 1.00 64.33 H new ATOM 0 HA THR A 97 18.859 -2.086 -0.187 1.00 24.42 H new ATOM 0 HB THR A 97 17.363 -1.905 2.469 1.00 24.15 H new ATOM 0 HG1 THR A 97 16.360 0.017 1.486 1.00 55.25 H new ATOM 0 HG21 THR A 97 18.375 0.342 2.685 1.00 60.14 H new ATOM 0 HG22 THR A 97 19.604 -0.940 2.574 1.00 60.14 H new ATOM 0 HG23 THR A 97 19.256 0.083 1.160 1.00 60.14 H new