USER MOD reduce.3.24.130724 H: found=0, std=0, add=872, rem=0, adj=37 USER MOD reduce.3.24.130724 removed 873 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 46 ASN : amide:sc= -7.39! C(o=-15!,f=-20!) USER MOD Set 1.2: A 89 ASN : amide:sc= -7.61! C(o=-15!,f=-20!) USER MOD Set 2.1: A 45 LYS NZ :NH3+ -167:sc= -0.0133 (180deg=-0.182) USER MOD Set 2.2: A 47 SER OG : rot 180:sc= 0.0164 USER MOD Set 3.1: A 38 ASN : amide:sc= -0.161 K(o=-0.16,f=-0.94) USER MOD Set 3.2: A 40 ASN : amide:sc=-0.00179 K(o=-0.16,f=-3.3) USER MOD Set 4.1: A 32 TYR OH : rot 180:sc= 0 USER MOD Set 4.2: A 36 TYR OH : rot -8:sc= 1.17 USER MOD Set 4.3: A 77 SER OG : rot 180:sc= -0.422 USER MOD Set 4.4: A 81 GLN : amide:sc= -0.727 X(o=0.017,f=0.3) USER MOD Single : A 29 ASN : amide:sc= -3.82! C(o=-3.8!,f=-5.5!) USER MOD Single : A 30 THR OG1 : rot 95:sc= 1.18 USER MOD Single : A 37 THR OG1 : rot 180:sc=-0.000803 USER MOD Single : A 39 SER OG : rot 12:sc= 1.07 USER MOD Single : A 41 LYS NZ :NH3+ -157:sc= -0.217 (180deg=-1.47) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -2.27! C(o=-2.3!,f=-5!) USER MOD Single : A 51 LYS NZ :NH3+ -152:sc= 0.263 (180deg=0.0458) USER MOD Single : A 53 SER OG : rot 180:sc= 0.01 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 LYS NZ :NH3+ 164:sc= 1.25 (180deg=0.886) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0185) USER MOD Single : A 65 SER OG : rot 79:sc= 0.166 USER MOD Single : A 68 HIS :FLIP no HE2:sc= -7.36! C(o=-8.9!,f=-7.4!) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ -170:sc= 0.809 (180deg=0.731) USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ -144:sc= -0.146 (180deg=-0.404) USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 THR OG1 : rot 57:sc= 1.28 USER MOD Single : A 83 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0357) USER MOD Single : A 86 GLN :FLIP amide:sc= -1.61! C(o=-2.6!,f=-1.6!) USER MOD Single : A 91 GLN : amide:sc= -0.215 K(o=-0.21,f=-11!) USER MOD Single : A 94 LYS NZ :NH3+ -108:sc= 0.32 (180deg=0.0344) USER MOD Single : A 104 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 107 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 109 LYS NZ :NH3+ -162:sc= 0.666 (180deg=0.428) USER MOD Single : A 110 SER OG : rot 180:sc= 0 USER MOD Single : A 113 LYS NZ :NH3+ -128:sc= -0.574 (180deg=-2.22!) USER MOD Single : A 115 THR OG1 : rot -123:sc= -0.129 USER MOD Single : A 118 LYS NZ :NH3+ 161:sc= -0.108 (180deg=-0.516) USER MOD Single : A 119 THR OG1 : rot -68:sc= -0.0158! USER MOD Single : A 121 ASN : amide:sc= -6.23! C(o=-6.2!,f=-9.6!) USER MOD Single : A 122 THR OG1 : rot 180:sc= 0 USER MOD Single : A 126 LYS NZ :NH3+ -164:sc= -0.525 (180deg=-0.902) USER MOD Single : A 130 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0032) USER MOD Single : A 133 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 353 N VAL A 25 -12.786 4.156 -3.210 1.00 0.22 N ATOM 354 CA VAL A 25 -12.175 2.865 -3.405 1.00 0.20 C ATOM 355 C VAL A 25 -11.313 2.793 -4.649 1.00 0.22 C ATOM 356 O VAL A 25 -10.158 2.388 -4.583 1.00 0.23 O ATOM 357 CB VAL A 25 -13.249 1.761 -3.458 1.00 0.30 C ATOM 358 CG1 VAL A 25 -12.660 0.433 -3.897 1.00 1.01 C ATOM 359 CG2 VAL A 25 -13.931 1.615 -2.116 1.00 0.85 C ATOM 0 HA VAL A 25 -11.519 2.708 -2.549 1.00 0.20 H new ATOM 0 HB VAL A 25 -13.991 2.060 -4.198 1.00 0.30 H new ATOM 0 HG11 VAL A 25 -13.445 -0.322 -3.923 1.00 1.01 H new ATOM 0 HG12 VAL A 25 -12.225 0.539 -4.891 1.00 1.01 H new ATOM 0 HG13 VAL A 25 -11.886 0.128 -3.193 1.00 1.01 H new ATOM 0 HG21 VAL A 25 -14.686 0.831 -2.175 1.00 0.85 H new ATOM 0 HG22 VAL A 25 -13.192 1.352 -1.359 1.00 0.85 H new ATOM 0 HG23 VAL A 25 -14.407 2.557 -1.846 1.00 0.85 H new ATOM 369 N ASP A 26 -11.887 3.163 -5.775 1.00 0.25 N ATOM 370 CA ASP A 26 -11.216 3.053 -7.066 1.00 0.27 C ATOM 371 C ASP A 26 -9.865 3.758 -7.046 1.00 0.23 C ATOM 372 O ASP A 26 -8.855 3.148 -7.353 1.00 0.22 O ATOM 373 CB ASP A 26 -12.091 3.624 -8.186 1.00 0.32 C ATOM 374 CG ASP A 26 -11.457 3.477 -9.559 1.00 0.39 C ATOM 375 OD1 ASP A 26 -11.658 2.429 -10.206 1.00 0.51 O ATOM 376 OD2 ASP A 26 -10.769 4.416 -10.008 1.00 0.46 O1- ATOM 0 H ASP A 26 -12.830 3.548 -5.828 1.00 0.25 H new ATOM 0 HA ASP A 26 -11.048 1.994 -7.260 1.00 0.27 H new ATOM 0 HB2 ASP A 26 -13.057 3.119 -8.180 1.00 0.32 H new ATOM 0 HB3 ASP A 26 -12.282 4.679 -7.990 1.00 0.32 H new ATOM 381 N ASP A 27 -9.848 5.023 -6.634 1.00 0.22 N ATOM 382 CA ASP A 27 -8.612 5.802 -6.593 1.00 0.21 C ATOM 383 C ASP A 27 -7.694 5.256 -5.543 1.00 0.16 C ATOM 384 O ASP A 27 -6.479 5.259 -5.720 1.00 0.16 O ATOM 385 CB ASP A 27 -8.858 7.277 -6.283 1.00 0.24 C ATOM 386 CG ASP A 27 -9.304 8.069 -7.495 1.00 0.29 C ATOM 387 OD1 ASP A 27 -10.528 8.198 -7.703 1.00 0.42 O ATOM 388 OD2 ASP A 27 -8.436 8.564 -8.245 1.00 0.45 O1- ATOM 0 H ASP A 27 -10.676 5.531 -6.324 1.00 0.22 H new ATOM 0 HA ASP A 27 -8.166 5.725 -7.585 1.00 0.21 H new ATOM 0 HB2 ASP A 27 -9.616 7.358 -5.504 1.00 0.24 H new ATOM 0 HB3 ASP A 27 -7.944 7.717 -5.885 1.00 0.24 H new ATOM 393 N PHE A 28 -8.281 4.800 -4.444 1.00 0.13 N ATOM 394 CA PHE A 28 -7.510 4.154 -3.413 1.00 0.10 C ATOM 395 C PHE A 28 -6.753 3.028 -4.041 1.00 0.10 C ATOM 396 O PHE A 28 -5.540 3.053 -4.147 1.00 0.09 O ATOM 397 CB PHE A 28 -8.385 3.576 -2.298 1.00 0.09 C ATOM 398 CG PHE A 28 -7.592 2.742 -1.351 1.00 0.08 C ATOM 399 CD1 PHE A 28 -6.877 3.341 -0.344 1.00 0.08 C ATOM 400 CD2 PHE A 28 -7.525 1.368 -1.491 1.00 0.08 C ATOM 401 CE1 PHE A 28 -6.106 2.597 0.507 1.00 0.11 C ATOM 402 CE2 PHE A 28 -6.756 0.620 -0.642 1.00 0.10 C ATOM 403 CZ PHE A 28 -6.040 1.226 0.355 1.00 0.08 C ATOM 0 H PHE A 28 -9.281 4.869 -4.253 1.00 0.13 H new ATOM 0 HA PHE A 28 -6.853 4.901 -2.967 1.00 0.10 H new ATOM 0 HB2 PHE A 28 -8.864 4.389 -1.753 1.00 0.09 H new ATOM 0 HB3 PHE A 28 -9.181 2.973 -2.735 1.00 0.09 H new ATOM 0 HD1 PHE A 28 -6.924 4.413 -0.222 1.00 0.08 H new ATOM 0 HD2 PHE A 28 -8.084 0.882 -2.277 1.00 0.08 H new ATOM 0 HE1 PHE A 28 -5.550 3.081 1.296 1.00 0.11 H new ATOM 0 HE2 PHE A 28 -6.714 -0.453 -0.759 1.00 0.10 H new ATOM 0 HZ PHE A 28 -5.427 0.635 1.019 1.00 0.08 H new ATOM 413 N ASN A 29 -7.529 2.089 -4.526 1.00 0.12 N ATOM 414 CA ASN A 29 -7.028 0.850 -5.088 1.00 0.13 C ATOM 415 C ASN A 29 -6.146 1.103 -6.274 1.00 0.13 C ATOM 416 O ASN A 29 -5.256 0.322 -6.576 1.00 0.14 O ATOM 417 CB ASN A 29 -8.205 -0.015 -5.514 1.00 0.19 C ATOM 418 CG ASN A 29 -8.729 -0.873 -4.393 1.00 0.23 C ATOM 419 OD1 ASN A 29 -8.334 -2.026 -4.233 1.00 0.30 O ATOM 420 ND2 ASN A 29 -9.609 -0.308 -3.595 1.00 0.23 N ATOM 0 H ASN A 29 -8.546 2.162 -4.543 1.00 0.12 H new ATOM 0 HA ASN A 29 -6.436 0.343 -4.326 1.00 0.13 H new ATOM 0 HB2 ASN A 29 -9.007 0.625 -5.882 1.00 0.19 H new ATOM 0 HB3 ASN A 29 -7.901 -0.653 -6.343 1.00 0.19 H new ATOM 0 HD21 ASN A 29 -9.991 -0.830 -2.806 1.00 0.23 H new ATOM 0 HD22 ASN A 29 -9.909 0.652 -3.765 1.00 0.23 H new ATOM 427 N THR A 30 -6.383 2.206 -6.925 1.00 0.13 N ATOM 428 CA THR A 30 -5.679 2.517 -8.124 1.00 0.14 C ATOM 429 C THR A 30 -4.325 3.099 -7.816 1.00 0.12 C ATOM 430 O THR A 30 -3.318 2.692 -8.389 1.00 0.12 O ATOM 431 CB THR A 30 -6.473 3.502 -8.966 1.00 0.17 C ATOM 432 OG1 THR A 30 -7.584 2.843 -9.583 1.00 0.20 O ATOM 433 CG2 THR A 30 -5.595 4.148 -10.010 1.00 0.17 C ATOM 0 H THR A 30 -7.066 2.907 -6.638 1.00 0.13 H new ATOM 0 HA THR A 30 -5.546 1.590 -8.682 1.00 0.14 H new ATOM 0 HB THR A 30 -6.851 4.286 -8.310 1.00 0.17 H new ATOM 0 HG1 THR A 30 -8.384 2.962 -9.029 1.00 0.20 H new ATOM 0 HG21 THR A 30 -6.186 4.849 -10.600 1.00 0.17 H new ATOM 0 HG22 THR A 30 -4.781 4.682 -9.521 1.00 0.17 H new ATOM 0 HG23 THR A 30 -5.183 3.380 -10.665 1.00 0.17 H new ATOM 441 N LEU A 31 -4.308 4.037 -6.891 1.00 0.12 N ATOM 442 CA LEU A 31 -3.087 4.677 -6.499 1.00 0.12 C ATOM 443 C LEU A 31 -2.274 3.657 -5.751 1.00 0.11 C ATOM 444 O LEU A 31 -1.066 3.600 -5.842 1.00 0.12 O ATOM 445 CB LEU A 31 -3.402 5.881 -5.623 1.00 0.14 C ATOM 446 CG LEU A 31 -2.211 6.789 -5.320 1.00 0.17 C ATOM 447 CD1 LEU A 31 -1.516 7.198 -6.609 1.00 0.40 C ATOM 448 CD2 LEU A 31 -2.672 8.015 -4.563 1.00 0.53 C ATOM 0 H LEU A 31 -5.137 4.369 -6.398 1.00 0.12 H new ATOM 0 HA LEU A 31 -2.528 5.037 -7.362 1.00 0.12 H new ATOM 0 HB2 LEU A 31 -4.176 6.473 -6.111 1.00 0.14 H new ATOM 0 HB3 LEU A 31 -3.818 5.526 -4.680 1.00 0.14 H new ATOM 0 HG LEU A 31 -1.501 6.240 -4.702 1.00 0.17 H new ATOM 0 HD11 LEU A 31 -0.670 7.845 -6.377 1.00 0.40 H new ATOM 0 HD12 LEU A 31 -1.161 6.308 -7.129 1.00 0.40 H new ATOM 0 HD13 LEU A 31 -2.218 7.735 -7.247 1.00 0.40 H new ATOM 0 HD21 LEU A 31 -1.816 8.656 -4.352 1.00 0.53 H new ATOM 0 HD22 LEU A 31 -3.396 8.564 -5.165 1.00 0.53 H new ATOM 0 HD23 LEU A 31 -3.137 7.710 -3.625 1.00 0.53 H new ATOM 460 N TYR A 32 -3.006 2.811 -5.077 1.00 0.09 N ATOM 461 CA TYR A 32 -2.483 1.680 -4.349 1.00 0.07 C ATOM 462 C TYR A 32 -1.824 0.700 -5.295 1.00 0.08 C ATOM 463 O TYR A 32 -0.708 0.244 -5.067 1.00 0.08 O ATOM 464 CB TYR A 32 -3.671 1.055 -3.669 1.00 0.07 C ATOM 465 CG TYR A 32 -3.473 -0.313 -3.105 1.00 0.06 C ATOM 466 CD1 TYR A 32 -2.952 -0.470 -1.836 1.00 0.06 C ATOM 467 CD2 TYR A 32 -3.763 -1.436 -3.845 1.00 0.08 C ATOM 468 CE1 TYR A 32 -2.724 -1.721 -1.316 1.00 0.09 C ATOM 469 CE2 TYR A 32 -3.546 -2.693 -3.336 1.00 0.10 C ATOM 470 CZ TYR A 32 -3.189 -2.852 -2.049 1.00 0.08 C ATOM 471 OH TYR A 32 -2.794 -4.094 -1.561 1.00 0.15 O ATOM 0 H TYR A 32 -4.021 2.891 -5.016 1.00 0.09 H new ATOM 0 HA TYR A 32 -1.721 1.977 -3.628 1.00 0.07 H new ATOM 0 HB2 TYR A 32 -3.987 1.715 -2.861 1.00 0.07 H new ATOM 0 HB3 TYR A 32 -4.491 1.013 -4.386 1.00 0.07 H new ATOM 0 HD1 TYR A 32 -2.720 0.403 -1.244 1.00 0.06 H new ATOM 0 HD2 TYR A 32 -4.167 -1.328 -4.841 1.00 0.08 H new ATOM 0 HE1 TYR A 32 -2.206 -1.844 -0.376 1.00 0.09 H new ATOM 0 HE2 TYR A 32 -3.663 -3.558 -3.972 1.00 0.10 H new ATOM 0 HH TYR A 32 -3.163 -4.801 -2.130 1.00 0.15 H new ATOM 481 N ASP A 33 -2.529 0.411 -6.377 1.00 0.10 N ATOM 482 CA ASP A 33 -2.038 -0.472 -7.419 1.00 0.11 C ATOM 483 C ASP A 33 -0.834 0.154 -8.068 1.00 0.09 C ATOM 484 O ASP A 33 0.027 -0.515 -8.635 1.00 0.11 O ATOM 485 CB ASP A 33 -3.107 -0.685 -8.485 1.00 0.16 C ATOM 486 CG ASP A 33 -3.686 -2.086 -8.457 1.00 0.31 C ATOM 487 OD1 ASP A 33 -4.385 -2.436 -7.484 1.00 0.42 O ATOM 488 OD2 ASP A 33 -3.444 -2.846 -9.419 1.00 0.52 O1- ATOM 0 H ASP A 33 -3.461 0.784 -6.556 1.00 0.10 H new ATOM 0 HA ASP A 33 -1.779 -1.431 -6.971 1.00 0.11 H new ATOM 0 HB2 ASP A 33 -3.909 0.039 -8.340 1.00 0.16 H new ATOM 0 HB3 ASP A 33 -2.678 -0.493 -9.468 1.00 0.16 H new ATOM 493 N ALA A 34 -0.806 1.459 -7.948 1.00 0.08 N ATOM 494 CA ALA A 34 0.169 2.295 -8.580 1.00 0.09 C ATOM 495 C ALA A 34 1.485 2.266 -7.834 1.00 0.08 C ATOM 496 O ALA A 34 2.552 2.365 -8.441 1.00 0.09 O ATOM 497 CB ALA A 34 -0.377 3.687 -8.620 1.00 0.10 C ATOM 0 H ALA A 34 -1.484 1.978 -7.390 1.00 0.08 H new ATOM 0 HA ALA A 34 0.365 1.931 -9.589 1.00 0.09 H new ATOM 0 HB1 ALA A 34 0.346 4.348 -9.097 1.00 0.10 H new ATOM 0 HB2 ALA A 34 -1.307 3.697 -9.188 1.00 0.10 H new ATOM 0 HB3 ALA A 34 -0.568 4.032 -7.604 1.00 0.10 H new ATOM 503 N PHE A 35 1.406 2.121 -6.507 1.00 0.06 N ATOM 504 CA PHE A 35 2.599 2.002 -5.684 1.00 0.06 C ATOM 505 C PHE A 35 3.359 0.792 -6.117 1.00 0.06 C ATOM 506 O PHE A 35 4.548 0.674 -5.900 1.00 0.08 O ATOM 507 CB PHE A 35 2.244 1.817 -4.223 1.00 0.05 C ATOM 508 CG PHE A 35 1.817 3.052 -3.532 1.00 0.05 C ATOM 509 CD1 PHE A 35 2.680 3.691 -2.685 1.00 0.05 C ATOM 510 CD2 PHE A 35 0.555 3.571 -3.729 1.00 0.06 C ATOM 511 CE1 PHE A 35 2.303 4.830 -2.024 1.00 0.06 C ATOM 512 CE2 PHE A 35 0.167 4.716 -3.081 1.00 0.06 C ATOM 513 CZ PHE A 35 1.003 5.358 -2.265 1.00 0.06 C ATOM 0 H PHE A 35 0.529 2.084 -5.988 1.00 0.06 H new ATOM 0 HA PHE A 35 3.184 2.914 -5.800 1.00 0.06 H new ATOM 0 HB2 PHE A 35 1.445 1.079 -4.147 1.00 0.05 H new ATOM 0 HB3 PHE A 35 3.108 1.405 -3.702 1.00 0.05 H new ATOM 0 HD1 PHE A 35 3.672 3.292 -2.535 1.00 0.05 H new ATOM 0 HD2 PHE A 35 -0.132 3.073 -4.397 1.00 0.06 H new ATOM 0 HE1 PHE A 35 2.977 5.317 -1.335 1.00 0.06 H new ATOM 0 HE2 PHE A 35 -0.830 5.103 -3.234 1.00 0.06 H new ATOM 0 HZ PHE A 35 0.695 6.277 -1.788 1.00 0.06 H new ATOM 523 N TYR A 36 2.639 -0.118 -6.714 1.00 0.06 N ATOM 524 CA TYR A 36 3.221 -1.332 -7.186 1.00 0.06 C ATOM 525 C TYR A 36 3.585 -1.205 -8.634 1.00 0.08 C ATOM 526 O TYR A 36 2.744 -0.980 -9.503 1.00 0.11 O ATOM 527 CB TYR A 36 2.283 -2.497 -7.002 1.00 0.07 C ATOM 528 CG TYR A 36 1.852 -2.717 -5.582 1.00 0.06 C ATOM 529 CD1 TYR A 36 2.724 -3.276 -4.667 1.00 0.07 C ATOM 530 CD2 TYR A 36 0.566 -2.411 -5.170 1.00 0.07 C ATOM 531 CE1 TYR A 36 2.322 -3.533 -3.374 1.00 0.09 C ATOM 532 CE2 TYR A 36 0.157 -2.652 -3.879 1.00 0.08 C ATOM 533 CZ TYR A 36 1.033 -3.217 -2.985 1.00 0.07 C ATOM 534 OH TYR A 36 0.621 -3.474 -1.700 1.00 0.11 O ATOM 0 H TYR A 36 1.637 -0.034 -6.884 1.00 0.06 H new ATOM 0 HA TYR A 36 4.121 -1.518 -6.599 1.00 0.06 H new ATOM 0 HB2 TYR A 36 1.398 -2.338 -7.619 1.00 0.07 H new ATOM 0 HB3 TYR A 36 2.768 -3.402 -7.368 1.00 0.07 H new ATOM 0 HD1 TYR A 36 3.733 -3.514 -4.969 1.00 0.07 H new ATOM 0 HD2 TYR A 36 -0.128 -1.976 -5.874 1.00 0.07 H new ATOM 0 HE1 TYR A 36 3.009 -3.978 -2.669 1.00 0.09 H new ATOM 0 HE2 TYR A 36 -0.846 -2.399 -3.570 1.00 0.08 H new ATOM 0 HH TYR A 36 1.310 -3.992 -1.233 1.00 0.11 H new ATOM 544 N THR A 37 4.849 -1.375 -8.863 1.00 0.08 N ATOM 545 CA THR A 37 5.428 -1.228 -10.193 1.00 0.11 C ATOM 546 C THR A 37 4.857 -2.245 -11.179 1.00 0.14 C ATOM 547 O THR A 37 4.782 -1.991 -12.381 1.00 0.17 O ATOM 548 CB THR A 37 6.956 -1.418 -10.155 1.00 0.12 C ATOM 549 OG1 THR A 37 7.283 -2.811 -10.225 1.00 0.14 O ATOM 550 CG2 THR A 37 7.518 -0.873 -8.871 1.00 0.11 C ATOM 0 H THR A 37 5.525 -1.621 -8.140 1.00 0.08 H new ATOM 0 HA THR A 37 5.178 -0.220 -10.523 1.00 0.11 H new ATOM 0 HB THR A 37 7.382 -0.887 -11.006 1.00 0.12 H new ATOM 0 HG1 THR A 37 8.257 -2.920 -10.202 1.00 0.14 H new ATOM 0 HG21 THR A 37 8.599 -1.014 -8.858 1.00 0.11 H new ATOM 0 HG22 THR A 37 7.290 0.190 -8.796 1.00 0.11 H new ATOM 0 HG23 THR A 37 7.073 -1.400 -8.027 1.00 0.11 H new ATOM 558 N ASN A 38 4.440 -3.392 -10.659 1.00 0.15 N ATOM 559 CA ASN A 38 4.194 -4.550 -11.509 1.00 0.26 C ATOM 560 C ASN A 38 2.742 -5.019 -11.431 1.00 0.29 C ATOM 561 O ASN A 38 2.356 -5.961 -12.113 1.00 0.71 O ATOM 562 CB ASN A 38 5.153 -5.675 -11.090 1.00 0.38 C ATOM 563 CG ASN A 38 5.159 -6.858 -12.040 1.00 0.65 C ATOM 564 OD1 ASN A 38 4.870 -6.722 -13.228 1.00 1.52 O ATOM 565 ND2 ASN A 38 5.507 -8.027 -11.522 1.00 0.99 N ATOM 0 H ASN A 38 4.267 -3.545 -9.666 1.00 0.15 H new ATOM 0 HA ASN A 38 4.374 -4.270 -12.547 1.00 0.26 H new ATOM 0 HB2 ASN A 38 6.163 -5.272 -11.020 1.00 0.38 H new ATOM 0 HB3 ASN A 38 4.879 -6.022 -10.094 1.00 0.38 H new ATOM 0 HD21 ASN A 38 5.543 -8.857 -12.114 1.00 0.99 H new ATOM 0 HD22 ASN A 38 5.739 -8.097 -10.531 1.00 0.99 H new ATOM 572 N SER A 39 1.948 -4.345 -10.597 1.00 0.33 N ATOM 573 CA SER A 39 0.552 -4.727 -10.286 1.00 0.28 C ATOM 574 C SER A 39 0.408 -6.169 -9.767 1.00 0.22 C ATOM 575 O SER A 39 -0.658 -6.553 -9.290 1.00 0.24 O ATOM 576 CB SER A 39 -0.409 -4.473 -11.454 1.00 0.35 C ATOM 577 OG SER A 39 -0.041 -5.178 -12.629 1.00 0.36 O ATOM 0 H SER A 39 2.253 -3.504 -10.107 1.00 0.33 H new ATOM 0 HA SER A 39 0.265 -4.066 -9.468 1.00 0.28 H new ATOM 0 HB2 SER A 39 -1.417 -4.766 -11.160 1.00 0.35 H new ATOM 0 HB3 SER A 39 -0.438 -3.405 -11.670 1.00 0.35 H new ATOM 0 HG SER A 39 0.654 -5.834 -12.413 1.00 0.36 H new ATOM 583 N ASN A 40 1.471 -6.964 -9.862 1.00 0.20 N ATOM 584 CA ASN A 40 1.570 -8.206 -9.106 1.00 0.20 C ATOM 585 C ASN A 40 1.774 -7.856 -7.652 1.00 0.16 C ATOM 586 O ASN A 40 1.647 -8.688 -6.756 1.00 0.18 O ATOM 587 CB ASN A 40 2.722 -9.072 -9.601 1.00 0.26 C ATOM 588 CG ASN A 40 2.476 -9.658 -10.977 1.00 0.43 C ATOM 589 OD1 ASN A 40 2.786 -9.036 -11.994 1.00 1.09 O ATOM 590 ND2 ASN A 40 1.920 -10.857 -11.023 1.00 1.15 N ATOM 0 H ASN A 40 2.276 -6.768 -10.457 1.00 0.20 H new ATOM 0 HA ASN A 40 0.653 -8.780 -9.239 1.00 0.20 H new ATOM 0 HB2 ASN A 40 3.634 -8.475 -9.625 1.00 0.26 H new ATOM 0 HB3 ASN A 40 2.890 -9.883 -8.892 1.00 0.26 H new ATOM 0 HD21 ASN A 40 1.734 -11.299 -11.923 1.00 1.15 H new ATOM 0 HD22 ASN A 40 1.678 -11.340 -10.158 1.00 1.15 H new ATOM 597 N LYS A 41 2.076 -6.569 -7.458 1.00 0.13 N ATOM 598 CA LYS A 41 2.222 -5.968 -6.152 1.00 0.11 C ATOM 599 C LYS A 41 3.272 -6.696 -5.359 1.00 0.11 C ATOM 600 O LYS A 41 3.146 -6.943 -4.168 1.00 0.12 O ATOM 601 CB LYS A 41 0.860 -5.921 -5.505 1.00 0.11 C ATOM 602 CG LYS A 41 -0.153 -5.378 -6.478 1.00 0.13 C ATOM 603 CD LYS A 41 -1.548 -5.621 -6.012 1.00 0.17 C ATOM 604 CE LYS A 41 -2.254 -4.322 -5.831 1.00 0.20 C ATOM 605 NZ LYS A 41 -3.732 -4.480 -5.908 1.00 0.66 N1+ ATOM 0 H LYS A 41 2.226 -5.914 -8.225 1.00 0.13 H new ATOM 0 HA LYS A 41 2.583 -4.941 -6.214 1.00 0.11 H new ATOM 0 HB2 LYS A 41 0.567 -6.920 -5.182 1.00 0.11 H new ATOM 0 HB3 LYS A 41 0.893 -5.294 -4.614 1.00 0.11 H new ATOM 0 HG2 LYS A 41 0.006 -4.308 -6.610 1.00 0.13 H new ATOM 0 HG3 LYS A 41 -0.008 -5.844 -7.453 1.00 0.13 H new ATOM 0 HD2 LYS A 41 -2.081 -6.237 -6.736 1.00 0.17 H new ATOM 0 HD3 LYS A 41 -1.536 -6.173 -5.072 1.00 0.17 H new ATOM 0 HE2 LYS A 41 -1.984 -3.893 -4.866 1.00 0.20 H new ATOM 0 HE3 LYS A 41 -1.923 -3.619 -6.596 1.00 0.20 H new ATOM 0 HZ1 LYS A 41 -4.165 -3.571 -6.167 1.00 0.66 H new ATOM 0 HZ2 LYS A 41 -3.968 -5.194 -6.627 1.00 0.66 H new ATOM 0 HZ3 LYS A 41 -4.097 -4.786 -4.984 1.00 0.66 H new ATOM 619 N THR A 42 4.323 -7.010 -6.091 1.00 0.11 N ATOM 620 CA THR A 42 5.487 -7.681 -5.581 1.00 0.12 C ATOM 621 C THR A 42 6.671 -6.730 -5.631 1.00 0.10 C ATOM 622 O THR A 42 7.798 -7.075 -5.283 1.00 0.13 O ATOM 623 CB THR A 42 5.755 -8.907 -6.447 1.00 0.16 C ATOM 624 OG1 THR A 42 5.914 -8.511 -7.820 1.00 0.18 O ATOM 625 CG2 THR A 42 4.587 -9.862 -6.331 1.00 0.21 C ATOM 0 H THR A 42 4.385 -6.796 -7.086 1.00 0.11 H new ATOM 0 HA THR A 42 5.330 -7.993 -4.548 1.00 0.12 H new ATOM 0 HB THR A 42 6.668 -9.396 -6.108 1.00 0.16 H new ATOM 0 HG1 THR A 42 6.088 -9.303 -8.371 1.00 0.18 H new ATOM 0 HG21 THR A 42 4.773 -10.741 -6.948 1.00 0.21 H new ATOM 0 HG22 THR A 42 4.468 -10.167 -5.291 1.00 0.21 H new ATOM 0 HG23 THR A 42 3.677 -9.367 -6.670 1.00 0.21 H new ATOM 633 N ALA A 43 6.366 -5.508 -6.045 1.00 0.09 N ATOM 634 CA ALA A 43 7.362 -4.493 -6.307 1.00 0.09 C ATOM 635 C ALA A 43 6.717 -3.124 -6.220 1.00 0.07 C ATOM 636 O ALA A 43 5.559 -2.960 -6.599 1.00 0.09 O ATOM 637 CB ALA A 43 7.965 -4.707 -7.677 1.00 0.10 C ATOM 0 H ALA A 43 5.409 -5.196 -6.208 1.00 0.09 H new ATOM 0 HA ALA A 43 8.158 -4.559 -5.565 1.00 0.09 H new ATOM 0 HB1 ALA A 43 8.715 -3.939 -7.869 1.00 0.10 H new ATOM 0 HB2 ALA A 43 8.434 -5.690 -7.719 1.00 0.10 H new ATOM 0 HB3 ALA A 43 7.182 -4.646 -8.433 1.00 0.10 H new ATOM 643 N LEU A 44 7.458 -2.156 -5.716 1.00 0.06 N ATOM 644 CA LEU A 44 6.916 -0.845 -5.429 1.00 0.06 C ATOM 645 C LEU A 44 7.698 0.311 -6.035 1.00 0.08 C ATOM 646 O LEU A 44 8.930 0.316 -6.083 1.00 0.09 O ATOM 647 CB LEU A 44 6.861 -0.683 -3.941 1.00 0.06 C ATOM 648 CG LEU A 44 5.824 -1.547 -3.286 1.00 0.04 C ATOM 649 CD1 LEU A 44 6.450 -2.471 -2.282 1.00 0.05 C ATOM 650 CD2 LEU A 44 4.848 -0.671 -2.605 1.00 0.05 C ATOM 0 H LEU A 44 8.449 -2.257 -5.495 1.00 0.06 H new ATOM 0 HA LEU A 44 5.929 -0.801 -5.889 1.00 0.06 H new ATOM 0 HB2 LEU A 44 7.839 -0.919 -3.521 1.00 0.06 H new ATOM 0 HB3 LEU A 44 6.656 0.361 -3.704 1.00 0.06 H new ATOM 0 HG LEU A 44 5.333 -2.154 -4.046 1.00 0.04 H new ATOM 0 HD11 LEU A 44 5.677 -3.086 -1.822 1.00 0.05 H new ATOM 0 HD12 LEU A 44 7.175 -3.113 -2.781 1.00 0.05 H new ATOM 0 HD13 LEU A 44 6.953 -1.885 -1.513 1.00 0.05 H new ATOM 0 HD21 LEU A 44 4.085 -1.282 -2.122 1.00 0.05 H new ATOM 0 HD22 LEU A 44 5.361 -0.070 -1.854 1.00 0.05 H new ATOM 0 HD23 LEU A 44 4.377 -0.014 -3.336 1.00 0.05 H new ATOM 662 N LYS A 45 6.932 1.295 -6.480 1.00 0.10 N ATOM 663 CA LYS A 45 7.439 2.505 -7.055 1.00 0.12 C ATOM 664 C LYS A 45 7.628 3.535 -5.993 1.00 0.12 C ATOM 665 O LYS A 45 6.714 3.846 -5.240 1.00 0.14 O ATOM 666 CB LYS A 45 6.475 3.062 -8.083 1.00 0.15 C ATOM 667 CG LYS A 45 6.854 2.740 -9.506 1.00 0.26 C ATOM 668 CD LYS A 45 8.256 3.220 -9.866 1.00 1.23 C ATOM 669 CE LYS A 45 8.337 4.737 -9.966 1.00 1.55 C ATOM 670 NZ LYS A 45 7.546 5.273 -11.104 1.00 1.95 N1+ ATOM 0 H LYS A 45 5.913 1.261 -6.444 1.00 0.10 H new ATOM 0 HA LYS A 45 8.390 2.270 -7.534 1.00 0.12 H new ATOM 0 HB2 LYS A 45 5.478 2.669 -7.884 1.00 0.15 H new ATOM 0 HB3 LYS A 45 6.420 4.144 -7.967 1.00 0.15 H new ATOM 0 HG2 LYS A 45 6.793 1.662 -9.659 1.00 0.26 H new ATOM 0 HG3 LYS A 45 6.133 3.199 -10.182 1.00 0.26 H new ATOM 0 HD2 LYS A 45 8.963 2.869 -9.114 1.00 1.23 H new ATOM 0 HD3 LYS A 45 8.556 2.778 -10.816 1.00 1.23 H new ATOM 0 HE2 LYS A 45 7.977 5.179 -9.037 1.00 1.55 H new ATOM 0 HE3 LYS A 45 9.379 5.036 -10.079 1.00 1.55 H new ATOM 0 HZ1 LYS A 45 7.802 6.268 -11.267 1.00 1.95 H new ATOM 0 HZ2 LYS A 45 7.749 4.718 -11.960 1.00 1.95 H new ATOM 0 HZ3 LYS A 45 6.532 5.209 -10.883 1.00 1.95 H new ATOM 684 N ASN A 46 8.792 4.106 -5.996 1.00 0.15 N ATOM 685 CA ASN A 46 9.178 5.014 -4.918 1.00 0.15 C ATOM 686 C ASN A 46 8.533 6.379 -5.084 1.00 0.14 C ATOM 687 O ASN A 46 8.358 7.120 -4.118 1.00 0.17 O ATOM 688 CB ASN A 46 10.688 5.146 -4.788 1.00 0.22 C ATOM 689 CG ASN A 46 11.251 3.967 -4.113 1.00 0.62 C ATOM 690 OD1 ASN A 46 11.556 3.983 -2.924 1.00 1.78 O ATOM 691 ND2 ASN A 46 11.362 2.939 -4.863 1.00 0.54 N ATOM 0 H ASN A 46 9.499 3.972 -6.719 1.00 0.15 H new ATOM 0 HA ASN A 46 8.809 4.572 -3.993 1.00 0.15 H new ATOM 0 HB2 ASN A 46 11.136 5.256 -5.776 1.00 0.22 H new ATOM 0 HB3 ASN A 46 10.933 6.047 -4.225 1.00 0.22 H new ATOM 0 HD21 ASN A 46 11.722 2.065 -4.480 1.00 0.54 H new ATOM 0 HD22 ASN A 46 11.090 2.992 -5.845 1.00 0.54 H new ATOM 698 N SER A 47 8.177 6.704 -6.317 1.00 0.14 N ATOM 699 CA SER A 47 7.498 7.954 -6.622 1.00 0.16 C ATOM 700 C SER A 47 6.096 7.966 -6.004 1.00 0.13 C ATOM 701 O SER A 47 5.572 9.015 -5.623 1.00 0.17 O ATOM 702 CB SER A 47 7.415 8.113 -8.139 1.00 0.21 C ATOM 703 OG SER A 47 8.598 7.626 -8.755 1.00 1.32 O ATOM 0 H SER A 47 8.349 6.113 -7.130 1.00 0.14 H new ATOM 0 HA SER A 47 8.058 8.787 -6.198 1.00 0.16 H new ATOM 0 HB2 SER A 47 6.550 7.571 -8.521 1.00 0.21 H new ATOM 0 HB3 SER A 47 7.271 9.163 -8.393 1.00 0.21 H new ATOM 0 HG SER A 47 8.529 7.733 -9.727 1.00 1.32 H new ATOM 709 N GLN A 48 5.505 6.781 -5.895 1.00 0.10 N ATOM 710 CA GLN A 48 4.201 6.612 -5.300 1.00 0.10 C ATOM 711 C GLN A 48 4.223 6.882 -3.808 1.00 0.09 C ATOM 712 O GLN A 48 3.211 7.256 -3.236 1.00 0.10 O ATOM 713 CB GLN A 48 3.745 5.197 -5.569 1.00 0.13 C ATOM 714 CG GLN A 48 3.489 4.924 -7.035 1.00 0.15 C ATOM 715 CD GLN A 48 2.263 5.646 -7.529 1.00 0.27 C ATOM 716 OE1 GLN A 48 1.427 6.084 -6.743 1.00 0.82 O ATOM 717 NE2 GLN A 48 2.095 5.687 -8.827 1.00 0.49 N ATOM 0 H GLN A 48 5.926 5.911 -6.221 1.00 0.10 H new ATOM 0 HA GLN A 48 3.510 7.331 -5.741 1.00 0.10 H new ATOM 0 HB2 GLN A 48 4.501 4.502 -5.203 1.00 0.13 H new ATOM 0 HB3 GLN A 48 2.833 5.002 -5.005 1.00 0.13 H new ATOM 0 HG2 GLN A 48 4.355 5.234 -7.620 1.00 0.15 H new ATOM 0 HG3 GLN A 48 3.367 3.852 -7.190 1.00 0.15 H new ATOM 0 HE21 GLN A 48 2.814 5.312 -9.446 1.00 0.49 H new ATOM 0 HE22 GLN A 48 1.246 6.094 -9.219 1.00 0.49 H new ATOM 726 N PHE A 49 5.384 6.725 -3.184 1.00 0.09 N ATOM 727 CA PHE A 49 5.499 6.868 -1.740 1.00 0.09 C ATOM 728 C PHE A 49 5.055 8.251 -1.269 1.00 0.11 C ATOM 729 O PHE A 49 4.749 8.446 -0.093 1.00 0.13 O ATOM 730 CB PHE A 49 6.930 6.639 -1.269 1.00 0.09 C ATOM 731 CG PHE A 49 7.483 5.268 -1.512 1.00 0.08 C ATOM 732 CD1 PHE A 49 8.668 4.911 -0.918 1.00 0.10 C ATOM 733 CD2 PHE A 49 6.832 4.340 -2.303 1.00 0.09 C ATOM 734 CE1 PHE A 49 9.204 3.664 -1.092 1.00 0.13 C ATOM 735 CE2 PHE A 49 7.369 3.077 -2.492 1.00 0.11 C ATOM 736 CZ PHE A 49 8.557 2.740 -1.880 1.00 0.07 C ATOM 0 H PHE A 49 6.259 6.499 -3.657 1.00 0.09 H new ATOM 0 HA PHE A 49 4.844 6.111 -1.309 1.00 0.09 H new ATOM 0 HB2 PHE A 49 7.576 7.364 -1.764 1.00 0.09 H new ATOM 0 HB3 PHE A 49 6.979 6.846 -0.200 1.00 0.09 H new ATOM 0 HD1 PHE A 49 9.188 5.629 -0.301 1.00 0.10 H new ATOM 0 HD2 PHE A 49 5.898 4.602 -2.777 1.00 0.09 H new ATOM 0 HE1 PHE A 49 10.135 3.405 -0.611 1.00 0.13 H new ATOM 0 HE2 PHE A 49 6.858 2.359 -3.117 1.00 0.11 H new ATOM 0 HZ PHE A 49 8.978 1.755 -2.018 1.00 0.07 H new ATOM 746 N ASP A 50 5.015 9.202 -2.190 1.00 0.11 N ATOM 747 CA ASP A 50 4.645 10.572 -1.862 1.00 0.15 C ATOM 748 C ASP A 50 3.135 10.661 -1.740 1.00 0.15 C ATOM 749 O ASP A 50 2.582 11.564 -1.112 1.00 0.20 O ATOM 750 CB ASP A 50 5.153 11.526 -2.943 1.00 0.19 C ATOM 751 CG ASP A 50 5.013 12.984 -2.552 1.00 0.29 C ATOM 752 OD1 ASP A 50 4.119 13.665 -3.098 1.00 0.41 O ATOM 753 OD2 ASP A 50 5.782 13.450 -1.688 1.00 0.36 O1- ATOM 0 H ASP A 50 5.235 9.050 -3.174 1.00 0.11 H new ATOM 0 HA ASP A 50 5.100 10.859 -0.914 1.00 0.15 H new ATOM 0 HB2 ASP A 50 6.201 11.309 -3.150 1.00 0.19 H new ATOM 0 HB3 ASP A 50 4.602 11.348 -3.867 1.00 0.19 H new ATOM 758 N LYS A 51 2.484 9.688 -2.351 1.00 0.11 N ATOM 759 CA LYS A 51 1.045 9.555 -2.312 1.00 0.11 C ATOM 760 C LYS A 51 0.637 8.522 -1.282 1.00 0.10 C ATOM 761 O LYS A 51 -0.495 8.090 -1.273 1.00 0.11 O ATOM 762 CB LYS A 51 0.530 9.130 -3.668 1.00 0.13 C ATOM 763 CG LYS A 51 1.551 9.223 -4.761 1.00 0.14 C ATOM 764 CD LYS A 51 0.973 9.877 -5.969 1.00 0.49 C ATOM 765 CE LYS A 51 1.895 9.735 -7.154 1.00 0.45 C ATOM 766 NZ LYS A 51 3.159 10.504 -6.989 1.00 1.47 N1+ ATOM 0 H LYS A 51 2.949 8.960 -2.894 1.00 0.11 H new ATOM 0 HA LYS A 51 0.618 10.521 -2.041 1.00 0.11 H new ATOM 0 HB2 LYS A 51 0.173 8.102 -3.604 1.00 0.13 H new ATOM 0 HB3 LYS A 51 -0.327 9.750 -3.931 1.00 0.13 H new ATOM 0 HG2 LYS A 51 2.414 9.791 -4.412 1.00 0.14 H new ATOM 0 HG3 LYS A 51 1.908 8.226 -5.017 1.00 0.14 H new ATOM 0 HD2 LYS A 51 0.006 9.431 -6.201 1.00 0.49 H new ATOM 0 HD3 LYS A 51 0.796 10.933 -5.766 1.00 0.49 H new ATOM 0 HE2 LYS A 51 2.131 8.681 -7.302 1.00 0.45 H new ATOM 0 HE3 LYS A 51 1.381 10.076 -8.053 1.00 0.45 H new ATOM 0 HZ1 LYS A 51 3.525 10.776 -7.924 1.00 1.47 H new ATOM 0 HZ2 LYS A 51 2.974 11.360 -6.427 1.00 1.47 H new ATOM 0 HZ3 LYS A 51 3.863 9.915 -6.500 1.00 1.47 H new ATOM 780 N LEU A 52 1.566 8.064 -0.459 1.00 0.09 N ATOM 781 CA LEU A 52 1.222 7.105 0.574 1.00 0.08 C ATOM 782 C LEU A 52 0.305 7.743 1.608 1.00 0.09 C ATOM 783 O LEU A 52 -0.645 7.119 2.075 1.00 0.09 O ATOM 784 CB LEU A 52 2.472 6.557 1.239 1.00 0.08 C ATOM 785 CG LEU A 52 2.347 5.156 1.809 1.00 0.08 C ATOM 786 CD1 LEU A 52 2.468 5.201 3.306 1.00 0.07 C ATOM 787 CD2 LEU A 52 1.050 4.479 1.385 1.00 0.08 C ATOM 0 H LEU A 52 2.549 8.336 -0.485 1.00 0.09 H new ATOM 0 HA LEU A 52 0.693 6.275 0.106 1.00 0.08 H new ATOM 0 HB2 LEU A 52 3.283 6.563 0.510 1.00 0.08 H new ATOM 0 HB3 LEU A 52 2.761 7.233 2.043 1.00 0.08 H new ATOM 0 HG LEU A 52 3.161 4.555 1.404 1.00 0.08 H new ATOM 0 HD11 LEU A 52 2.377 4.192 3.709 1.00 0.07 H new ATOM 0 HD12 LEU A 52 3.438 5.616 3.580 1.00 0.07 H new ATOM 0 HD13 LEU A 52 1.676 5.828 3.716 1.00 0.07 H new ATOM 0 HD21 LEU A 52 1.004 3.479 1.816 1.00 0.08 H new ATOM 0 HD22 LEU A 52 0.201 5.066 1.737 1.00 0.08 H new ATOM 0 HD23 LEU A 52 1.015 4.407 0.298 1.00 0.08 H new ATOM 799 N SER A 53 0.575 8.992 1.950 1.00 0.10 N ATOM 800 CA SER A 53 -0.333 9.747 2.797 1.00 0.11 C ATOM 801 C SER A 53 -1.632 10.004 2.039 1.00 0.11 C ATOM 802 O SER A 53 -2.683 10.237 2.629 1.00 0.13 O ATOM 803 CB SER A 53 0.318 11.062 3.225 1.00 0.14 C ATOM 804 OG SER A 53 0.875 11.736 2.109 1.00 1.25 O ATOM 0 H SER A 53 1.409 9.501 1.657 1.00 0.10 H new ATOM 0 HA SER A 53 -0.557 9.174 3.697 1.00 0.11 H new ATOM 0 HB2 SER A 53 -0.423 11.699 3.708 1.00 0.14 H new ATOM 0 HB3 SER A 53 1.097 10.864 3.962 1.00 0.14 H new ATOM 0 HG SER A 53 1.285 12.576 2.405 1.00 1.25 H new ATOM 810 N GLN A 54 -1.537 9.932 0.718 1.00 0.10 N ATOM 811 CA GLN A 54 -2.681 10.047 -0.153 1.00 0.11 C ATOM 812 C GLN A 54 -3.448 8.730 -0.196 1.00 0.09 C ATOM 813 O GLN A 54 -4.663 8.709 -0.233 1.00 0.10 O ATOM 814 CB GLN A 54 -2.220 10.425 -1.539 1.00 0.12 C ATOM 815 CG GLN A 54 -3.348 10.592 -2.522 1.00 0.17 C ATOM 816 CD GLN A 54 -3.340 11.930 -3.221 1.00 0.69 C ATOM 817 OE1 GLN A 54 -3.896 12.912 -2.730 1.00 1.24 O ATOM 818 NE2 GLN A 54 -2.735 11.961 -4.390 1.00 0.70 N ATOM 0 H GLN A 54 -0.655 9.791 0.225 1.00 0.10 H new ATOM 0 HA GLN A 54 -3.346 10.821 0.230 1.00 0.11 H new ATOM 0 HB2 GLN A 54 -1.655 11.356 -1.484 1.00 0.12 H new ATOM 0 HB3 GLN A 54 -1.537 9.659 -1.908 1.00 0.12 H new ATOM 0 HG2 GLN A 54 -3.290 9.800 -3.269 1.00 0.17 H new ATOM 0 HG3 GLN A 54 -4.297 10.469 -2.000 1.00 0.17 H new ATOM 0 HE21 GLN A 54 -2.288 11.120 -4.755 1.00 0.70 H new ATOM 0 HE22 GLN A 54 -2.713 12.826 -4.930 1.00 0.70 H new ATOM 827 N LEU A 55 -2.712 7.632 -0.185 1.00 0.08 N ATOM 828 CA LEU A 55 -3.267 6.304 -0.112 1.00 0.07 C ATOM 829 C LEU A 55 -3.924 6.139 1.237 1.00 0.07 C ATOM 830 O LEU A 55 -4.895 5.406 1.400 1.00 0.08 O ATOM 831 CB LEU A 55 -2.135 5.304 -0.304 1.00 0.06 C ATOM 832 CG LEU A 55 -2.452 4.092 -1.166 1.00 0.06 C ATOM 833 CD1 LEU A 55 -2.947 2.945 -0.308 1.00 0.06 C ATOM 834 CD2 LEU A 55 -3.479 4.443 -2.230 1.00 0.10 C ATOM 0 H LEU A 55 -1.693 7.646 -0.228 1.00 0.08 H new ATOM 0 HA LEU A 55 -4.016 6.136 -0.886 1.00 0.07 H new ATOM 0 HB2 LEU A 55 -1.287 5.827 -0.746 1.00 0.06 H new ATOM 0 HB3 LEU A 55 -1.817 4.953 0.678 1.00 0.06 H new ATOM 0 HG LEU A 55 -1.535 3.779 -1.666 1.00 0.06 H new ATOM 0 HD11 LEU A 55 -3.169 2.086 -0.941 1.00 0.06 H new ATOM 0 HD12 LEU A 55 -2.178 2.673 0.415 1.00 0.06 H new ATOM 0 HD13 LEU A 55 -3.851 3.249 0.220 1.00 0.06 H new ATOM 0 HD21 LEU A 55 -3.691 3.562 -2.835 1.00 0.10 H new ATOM 0 HD22 LEU A 55 -4.397 4.784 -1.751 1.00 0.10 H new ATOM 0 HD23 LEU A 55 -3.086 5.235 -2.867 1.00 0.10 H new ATOM 846 N LYS A 56 -3.394 6.877 2.198 1.00 0.07 N ATOM 847 CA LYS A 56 -3.978 6.938 3.516 1.00 0.08 C ATOM 848 C LYS A 56 -5.179 7.847 3.469 1.00 0.09 C ATOM 849 O LYS A 56 -6.127 7.686 4.211 1.00 0.12 O ATOM 850 CB LYS A 56 -2.973 7.469 4.534 1.00 0.10 C ATOM 851 CG LYS A 56 -3.423 7.315 5.979 1.00 0.11 C ATOM 852 CD LYS A 56 -4.482 6.234 6.121 1.00 0.11 C ATOM 853 CE LYS A 56 -4.853 5.996 7.571 1.00 0.20 C ATOM 854 NZ LYS A 56 -5.479 7.199 8.189 1.00 0.82 N1+ ATOM 0 H LYS A 56 -2.554 7.444 2.083 1.00 0.07 H new ATOM 0 HA LYS A 56 -4.272 5.934 3.822 1.00 0.08 H new ATOM 0 HB2 LYS A 56 -2.025 6.947 4.401 1.00 0.10 H new ATOM 0 HB3 LYS A 56 -2.788 8.524 4.331 1.00 0.10 H new ATOM 0 HG2 LYS A 56 -2.565 7.069 6.604 1.00 0.11 H new ATOM 0 HG3 LYS A 56 -3.819 8.264 6.341 1.00 0.11 H new ATOM 0 HD2 LYS A 56 -5.372 6.521 5.561 1.00 0.11 H new ATOM 0 HD3 LYS A 56 -4.115 5.306 5.683 1.00 0.11 H new ATOM 0 HE2 LYS A 56 -5.542 5.154 7.636 1.00 0.20 H new ATOM 0 HE3 LYS A 56 -3.961 5.721 8.134 1.00 0.20 H new ATOM 0 HZ1 LYS A 56 -5.958 6.927 9.071 1.00 0.82 H new ATOM 0 HZ2 LYS A 56 -4.744 7.904 8.398 1.00 0.82 H new ATOM 0 HZ3 LYS A 56 -6.172 7.607 7.530 1.00 0.82 H new ATOM 868 N THR A 57 -5.114 8.791 2.569 1.00 0.09 N ATOM 869 CA THR A 57 -6.178 9.724 2.349 1.00 0.10 C ATOM 870 C THR A 57 -7.347 9.020 1.688 1.00 0.09 C ATOM 871 O THR A 57 -8.499 9.276 1.998 1.00 0.11 O ATOM 872 CB THR A 57 -5.670 10.881 1.483 1.00 0.11 C ATOM 873 OG1 THR A 57 -5.611 12.093 2.242 1.00 0.14 O ATOM 874 CG2 THR A 57 -6.499 11.070 0.234 1.00 0.12 C ATOM 0 H THR A 57 -4.307 8.933 1.961 1.00 0.09 H new ATOM 0 HA THR A 57 -6.519 10.129 3.302 1.00 0.10 H new ATOM 0 HB THR A 57 -4.662 10.621 1.160 1.00 0.11 H new ATOM 0 HG1 THR A 57 -5.283 12.820 1.673 1.00 0.14 H new ATOM 0 HG21 THR A 57 -6.099 11.902 -0.346 1.00 0.12 H new ATOM 0 HG22 THR A 57 -6.466 10.160 -0.366 1.00 0.12 H new ATOM 0 HG23 THR A 57 -7.531 11.284 0.511 1.00 0.12 H new ATOM 882 N LEU A 58 -7.018 8.130 0.778 1.00 0.09 N ATOM 883 CA LEU A 58 -7.983 7.329 0.089 1.00 0.09 C ATOM 884 C LEU A 58 -8.549 6.277 1.007 1.00 0.09 C ATOM 885 O LEU A 58 -9.738 6.026 1.007 1.00 0.12 O ATOM 886 CB LEU A 58 -7.285 6.739 -1.103 1.00 0.11 C ATOM 887 CG LEU A 58 -6.804 7.799 -2.067 1.00 0.11 C ATOM 888 CD1 LEU A 58 -5.600 7.303 -2.836 1.00 0.13 C ATOM 889 CD2 LEU A 58 -7.940 8.214 -2.984 1.00 0.16 C ATOM 0 H LEU A 58 -6.055 7.946 0.498 1.00 0.09 H new ATOM 0 HA LEU A 58 -8.835 7.922 -0.243 1.00 0.09 H new ATOM 0 HB2 LEU A 58 -6.436 6.144 -0.767 1.00 0.11 H new ATOM 0 HB3 LEU A 58 -7.964 6.061 -1.620 1.00 0.11 H new ATOM 0 HG LEU A 58 -6.488 8.682 -1.512 1.00 0.11 H new ATOM 0 HD11 LEU A 58 -5.265 8.077 -3.526 1.00 0.13 H new ATOM 0 HD12 LEU A 58 -4.796 7.065 -2.139 1.00 0.13 H new ATOM 0 HD13 LEU A 58 -5.870 6.409 -3.397 1.00 0.13 H new ATOM 0 HD21 LEU A 58 -7.588 8.978 -3.677 1.00 0.16 H new ATOM 0 HD22 LEU A 58 -8.289 7.348 -3.546 1.00 0.16 H new ATOM 0 HD23 LEU A 58 -8.760 8.615 -2.389 1.00 0.16 H new ATOM 901 N LEU A 59 -7.692 5.682 1.804 1.00 0.07 N ATOM 902 CA LEU A 59 -8.135 4.812 2.879 1.00 0.07 C ATOM 903 C LEU A 59 -8.954 5.624 3.874 1.00 0.09 C ATOM 904 O LEU A 59 -9.907 5.141 4.456 1.00 0.11 O ATOM 905 CB LEU A 59 -6.918 4.213 3.569 1.00 0.07 C ATOM 906 CG LEU A 59 -7.147 2.891 4.292 1.00 0.08 C ATOM 907 CD1 LEU A 59 -7.167 3.098 5.770 1.00 0.09 C ATOM 908 CD2 LEU A 59 -8.444 2.264 3.883 1.00 0.08 C ATOM 0 H LEU A 59 -6.680 5.782 1.731 1.00 0.07 H new ATOM 0 HA LEU A 59 -8.753 4.007 2.480 1.00 0.07 H new ATOM 0 HB2 LEU A 59 -6.137 4.067 2.823 1.00 0.07 H new ATOM 0 HB3 LEU A 59 -6.539 4.938 4.289 1.00 0.07 H new ATOM 0 HG LEU A 59 -6.325 2.229 4.018 1.00 0.08 H new ATOM 0 HD11 LEU A 59 -7.332 2.143 6.269 1.00 0.09 H new ATOM 0 HD12 LEU A 59 -6.213 3.516 6.092 1.00 0.09 H new ATOM 0 HD13 LEU A 59 -7.971 3.787 6.030 1.00 0.09 H new ATOM 0 HD21 LEU A 59 -8.577 1.323 4.416 1.00 0.08 H new ATOM 0 HD22 LEU A 59 -9.266 2.938 4.125 1.00 0.08 H new ATOM 0 HD23 LEU A 59 -8.434 2.074 2.810 1.00 0.08 H new ATOM 920 N ASP A 60 -8.557 6.863 4.057 1.00 0.09 N ATOM 921 CA ASP A 60 -9.314 7.831 4.839 1.00 0.11 C ATOM 922 C ASP A 60 -10.648 8.100 4.178 1.00 0.12 C ATOM 923 O ASP A 60 -11.594 8.565 4.808 1.00 0.16 O ATOM 924 CB ASP A 60 -8.541 9.143 4.941 1.00 0.17 C ATOM 925 CG ASP A 60 -8.169 9.515 6.359 1.00 0.42 C ATOM 926 OD1 ASP A 60 -7.245 8.889 6.924 1.00 0.66 O ATOM 927 OD2 ASP A 60 -8.786 10.450 6.911 1.00 0.66 O1- ATOM 0 H ASP A 60 -7.692 7.237 3.666 1.00 0.09 H new ATOM 0 HA ASP A 60 -9.473 7.421 5.836 1.00 0.11 H new ATOM 0 HB2 ASP A 60 -7.633 9.068 4.343 1.00 0.17 H new ATOM 0 HB3 ASP A 60 -9.141 9.944 4.509 1.00 0.17 H new ATOM 932 N LYS A 61 -10.695 7.832 2.890 1.00 0.12 N ATOM 933 CA LYS A 61 -11.922 7.922 2.142 1.00 0.14 C ATOM 934 C LYS A 61 -12.732 6.668 2.349 1.00 0.12 C ATOM 935 O LYS A 61 -13.948 6.657 2.219 1.00 0.17 O ATOM 936 CB LYS A 61 -11.623 8.143 0.667 1.00 0.19 C ATOM 937 CG LYS A 61 -10.866 9.417 0.433 1.00 0.25 C ATOM 938 CD LYS A 61 -10.965 9.886 -1.010 1.00 0.39 C ATOM 939 CE LYS A 61 -10.011 11.038 -1.295 1.00 1.20 C ATOM 940 NZ LYS A 61 -10.301 12.237 -0.465 1.00 1.92 N1+ ATOM 0 H LYS A 61 -9.886 7.547 2.338 1.00 0.12 H new ATOM 0 HA LYS A 61 -12.503 8.773 2.497 1.00 0.14 H new ATOM 0 HB2 LYS A 61 -11.045 7.302 0.284 1.00 0.19 H new ATOM 0 HB3 LYS A 61 -12.558 8.168 0.107 1.00 0.19 H new ATOM 0 HG2 LYS A 61 -11.252 10.194 1.093 1.00 0.25 H new ATOM 0 HG3 LYS A 61 -9.818 9.268 0.694 1.00 0.25 H new ATOM 0 HD2 LYS A 61 -10.742 9.055 -1.679 1.00 0.39 H new ATOM 0 HD3 LYS A 61 -11.987 10.199 -1.221 1.00 0.39 H new ATOM 0 HE2 LYS A 61 -8.987 10.712 -1.111 1.00 1.20 H new ATOM 0 HE3 LYS A 61 -10.075 11.306 -2.350 1.00 1.20 H new ATOM 0 HZ1 LYS A 61 -9.657 13.009 -0.733 1.00 1.92 H new ATOM 0 HZ2 LYS A 61 -11.285 12.537 -0.620 1.00 1.92 H new ATOM 0 HZ3 LYS A 61 -10.164 12.005 0.540 1.00 1.92 H new ATOM 954 N LEU A 62 -12.035 5.636 2.751 1.00 0.10 N ATOM 955 CA LEU A 62 -12.657 4.356 3.034 1.00 0.11 C ATOM 956 C LEU A 62 -13.106 4.372 4.455 1.00 0.12 C ATOM 957 O LEU A 62 -13.939 3.582 4.877 1.00 0.14 O ATOM 958 CB LEU A 62 -11.700 3.176 2.830 1.00 0.11 C ATOM 959 CG LEU A 62 -11.520 2.699 1.395 1.00 0.11 C ATOM 960 CD1 LEU A 62 -12.721 3.075 0.594 1.00 0.13 C ATOM 961 CD2 LEU A 62 -10.276 3.261 0.759 1.00 0.11 C ATOM 0 H LEU A 62 -11.025 5.653 2.893 1.00 0.10 H new ATOM 0 HA LEU A 62 -13.488 4.220 2.342 1.00 0.11 H new ATOM 0 HB2 LEU A 62 -10.723 3.455 3.224 1.00 0.11 H new ATOM 0 HB3 LEU A 62 -12.057 2.337 3.428 1.00 0.11 H new ATOM 0 HG LEU A 62 -11.408 1.615 1.415 1.00 0.11 H new ATOM 0 HD11 LEU A 62 -12.594 2.734 -0.434 1.00 0.13 H new ATOM 0 HD12 LEU A 62 -13.606 2.607 1.025 1.00 0.13 H new ATOM 0 HD13 LEU A 62 -12.841 4.158 0.605 1.00 0.13 H new ATOM 0 HD21 LEU A 62 -10.192 2.892 -0.263 1.00 0.11 H new ATOM 0 HD22 LEU A 62 -10.333 4.349 0.748 1.00 0.11 H new ATOM 0 HD23 LEU A 62 -9.402 2.949 1.331 1.00 0.11 H new ATOM 973 N GLU A 63 -12.471 5.247 5.197 1.00 0.11 N ATOM 974 CA GLU A 63 -12.793 5.474 6.577 1.00 0.14 C ATOM 975 C GLU A 63 -14.283 5.617 6.797 1.00 0.16 C ATOM 976 O GLU A 63 -14.956 6.407 6.126 1.00 0.20 O ATOM 977 CB GLU A 63 -12.086 6.707 7.079 1.00 0.16 C ATOM 978 CG GLU A 63 -10.798 6.399 7.803 1.00 0.17 C ATOM 979 CD GLU A 63 -10.404 7.473 8.796 1.00 0.85 C ATOM 980 OE1 GLU A 63 -9.221 7.514 9.198 1.00 1.29 O ATOM 981 OE2 GLU A 63 -11.268 8.298 9.155 1.00 1.75 O1- ATOM 0 H GLU A 63 -11.707 5.827 4.851 1.00 0.11 H new ATOM 0 HA GLU A 63 -12.456 4.601 7.136 1.00 0.14 H new ATOM 0 HB2 GLU A 63 -11.873 7.365 6.236 1.00 0.16 H new ATOM 0 HB3 GLU A 63 -12.751 7.252 7.749 1.00 0.16 H new ATOM 0 HG2 GLU A 63 -10.901 5.448 8.326 1.00 0.17 H new ATOM 0 HG3 GLU A 63 -9.998 6.276 7.073 1.00 0.17 H new ATOM 988 N GLY A 64 -14.789 4.846 7.737 1.00 0.18 N ATOM 989 CA GLY A 64 -16.197 4.862 8.016 1.00 0.20 C ATOM 990 C GLY A 64 -16.943 3.873 7.160 1.00 0.20 C ATOM 991 O GLY A 64 -18.127 3.644 7.361 1.00 0.26 O ATOM 0 H GLY A 64 -14.244 4.206 8.314 1.00 0.18 H new ATOM 0 HA2 GLY A 64 -16.363 4.631 9.068 1.00 0.20 H new ATOM 0 HA3 GLY A 64 -16.591 5.863 7.844 1.00 0.20 H new ATOM 995 N SER A 65 -16.250 3.289 6.195 1.00 0.16 N ATOM 996 CA SER A 65 -16.851 2.291 5.332 1.00 0.16 C ATOM 997 C SER A 65 -16.284 0.920 5.686 1.00 0.18 C ATOM 998 O SER A 65 -15.323 0.820 6.445 1.00 0.25 O ATOM 999 CB SER A 65 -16.560 2.632 3.869 1.00 0.19 C ATOM 1000 OG SER A 65 -16.585 4.037 3.672 1.00 0.27 O ATOM 0 H SER A 65 -15.271 3.491 5.992 1.00 0.16 H new ATOM 0 HA SER A 65 -17.932 2.277 5.475 1.00 0.16 H new ATOM 0 HB2 SER A 65 -15.585 2.236 3.584 1.00 0.19 H new ATOM 0 HB3 SER A 65 -17.298 2.155 3.224 1.00 0.19 H new ATOM 0 HG SER A 65 -15.743 4.426 3.987 1.00 0.27 H new ATOM 1006 N ARG A 66 -16.875 -0.131 5.149 1.00 0.21 N ATOM 1007 CA ARG A 66 -16.390 -1.483 5.401 1.00 0.22 C ATOM 1008 C ARG A 66 -15.142 -1.768 4.584 1.00 0.21 C ATOM 1009 O ARG A 66 -14.272 -2.540 4.988 1.00 0.24 O ATOM 1010 CB ARG A 66 -17.469 -2.497 5.070 1.00 0.26 C ATOM 1011 CG ARG A 66 -18.198 -2.156 3.806 1.00 0.47 C ATOM 1012 CD ARG A 66 -18.822 -3.368 3.163 1.00 0.47 C ATOM 1013 NE ARG A 66 -17.876 -4.079 2.308 1.00 1.46 N ATOM 1014 CZ ARG A 66 -17.780 -5.404 2.235 1.00 1.87 C ATOM 1015 NH1 ARG A 66 -18.547 -6.177 2.993 1.00 1.50 N1+ ATOM 1016 NH2 ARG A 66 -16.914 -5.957 1.400 1.00 3.05 N ATOM 0 H ARG A 66 -17.689 -0.079 4.537 1.00 0.21 H new ATOM 0 HA ARG A 66 -16.137 -1.564 6.458 1.00 0.22 H new ATOM 0 HB2 ARG A 66 -17.019 -3.485 4.973 1.00 0.26 H new ATOM 0 HB3 ARG A 66 -18.180 -2.550 5.894 1.00 0.26 H new ATOM 0 HG2 ARG A 66 -18.974 -1.422 4.023 1.00 0.47 H new ATOM 0 HG3 ARG A 66 -17.506 -1.690 3.104 1.00 0.47 H new ATOM 0 HD2 ARG A 66 -19.188 -4.042 3.938 1.00 0.47 H new ATOM 0 HD3 ARG A 66 -19.685 -3.062 2.573 1.00 0.47 H new ATOM 0 HE ARG A 66 -17.247 -3.523 1.728 1.00 1.46 H new ATOM 0 HH11 ARG A 66 -19.216 -5.756 3.638 1.00 1.50 H new ATOM 0 HH12 ARG A 66 -18.467 -7.192 2.931 1.00 1.50 H new ATOM 0 HH21 ARG A 66 -16.322 -5.367 0.815 1.00 3.05 H new ATOM 0 HH22 ARG A 66 -16.839 -6.973 1.342 1.00 3.05 H new ATOM 1030 N GLU A 67 -15.060 -1.114 3.440 1.00 0.19 N ATOM 1031 CA GLU A 67 -13.935 -1.229 2.543 1.00 0.18 C ATOM 1032 C GLU A 67 -12.680 -0.833 3.230 1.00 0.15 C ATOM 1033 O GLU A 67 -11.626 -1.398 3.008 1.00 0.14 O ATOM 1034 CB GLU A 67 -14.198 -0.331 1.376 1.00 0.19 C ATOM 1035 CG GLU A 67 -14.879 -1.055 0.271 1.00 0.33 C ATOM 1036 CD GLU A 67 -16.237 -1.580 0.682 1.00 1.54 C ATOM 1037 OE1 GLU A 67 -16.587 -2.699 0.258 1.00 1.70 O ATOM 1038 OE2 GLU A 67 -16.968 -0.869 1.404 1.00 2.51 O1- ATOM 0 H GLU A 67 -15.786 -0.480 3.107 1.00 0.19 H new ATOM 0 HA GLU A 67 -13.815 -2.261 2.212 1.00 0.18 H new ATOM 0 HB2 GLU A 67 -14.814 0.510 1.695 1.00 0.19 H new ATOM 0 HB3 GLU A 67 -13.256 0.083 1.015 1.00 0.19 H new ATOM 0 HG2 GLU A 67 -14.993 -0.387 -0.583 1.00 0.33 H new ATOM 0 HG3 GLU A 67 -14.254 -1.886 -0.056 1.00 0.33 H new ATOM 1045 N HIS A 68 -12.840 0.144 4.072 1.00 0.14 N ATOM 1046 CA HIS A 68 -11.785 0.639 4.931 1.00 0.13 C ATOM 1047 C HIS A 68 -10.966 -0.461 5.526 1.00 0.14 C ATOM 1048 O HIS A 68 -9.780 -0.363 5.580 1.00 0.13 O ATOM 1049 CB HIS A 68 -12.364 1.401 6.076 1.00 0.15 C ATOM 1050 CG HIS A 68 -11.326 2.176 6.782 1.00 0.15 C ATOM 1051 ND1 HIS A 68 -10.599 3.188 6.327 1.00 0.17 N flip ATOM 1052 CD2 HIS A 68 -10.876 1.915 8.047 1.00 0.14 C flip ATOM 1053 CE1 HIS A 68 -9.716 3.535 7.297 1.00 0.17 C flip ATOM 1054 NE2 HIS A 68 -9.896 2.751 8.324 1.00 0.15 N flip ATOM 0 H HIS A 68 -13.726 0.636 4.190 1.00 0.14 H new ATOM 0 HA HIS A 68 -11.156 1.266 4.299 1.00 0.13 H new ATOM 0 HB2 HIS A 68 -13.140 2.075 5.712 1.00 0.15 H new ATOM 0 HB3 HIS A 68 -12.842 0.710 6.771 1.00 0.15 H new ATOM 0 HD1 HIS A 68 -10.688 3.627 5.411 1.00 0.17 H new ATOM 0 HD2 HIS A 68 -11.260 1.152 8.708 1.00 0.14 H new ATOM 0 HE1 HIS A 68 -8.986 4.328 7.230 1.00 0.17 H new ATOM 1063 N THR A 69 -11.624 -1.468 6.009 1.00 0.15 N ATOM 1064 CA THR A 69 -10.957 -2.599 6.619 1.00 0.16 C ATOM 1065 C THR A 69 -9.971 -3.222 5.667 1.00 0.15 C ATOM 1066 O THR A 69 -8.784 -3.378 5.942 1.00 0.15 O ATOM 1067 CB THR A 69 -11.984 -3.661 6.911 1.00 0.19 C ATOM 1068 OG1 THR A 69 -12.924 -3.221 7.902 1.00 0.22 O ATOM 1069 CG2 THR A 69 -11.318 -4.951 7.321 1.00 0.21 C ATOM 0 H THR A 69 -12.641 -1.539 5.996 1.00 0.15 H new ATOM 0 HA THR A 69 -10.448 -2.246 7.516 1.00 0.16 H new ATOM 0 HB THR A 69 -12.543 -3.848 5.994 1.00 0.19 H new ATOM 0 HG1 THR A 69 -13.579 -3.930 8.069 1.00 0.22 H new ATOM 0 HG21 THR A 69 -12.079 -5.704 7.527 1.00 0.21 H new ATOM 0 HG22 THR A 69 -10.672 -5.299 6.515 1.00 0.21 H new ATOM 0 HG23 THR A 69 -10.721 -4.783 8.218 1.00 0.21 H new ATOM 1077 N LEU A 70 -10.528 -3.528 4.536 1.00 0.15 N ATOM 1078 CA LEU A 70 -9.891 -4.233 3.476 1.00 0.16 C ATOM 1079 C LEU A 70 -8.803 -3.379 2.967 1.00 0.13 C ATOM 1080 O LEU A 70 -7.672 -3.789 2.796 1.00 0.12 O ATOM 1081 CB LEU A 70 -10.986 -4.504 2.425 1.00 0.18 C ATOM 1082 CG LEU A 70 -10.577 -4.726 0.967 1.00 0.20 C ATOM 1083 CD1 LEU A 70 -10.414 -3.401 0.236 1.00 0.19 C ATOM 1084 CD2 LEU A 70 -9.325 -5.580 0.891 1.00 0.21 C ATOM 0 H LEU A 70 -11.493 -3.277 4.320 1.00 0.15 H new ATOM 0 HA LEU A 70 -9.448 -5.183 3.774 1.00 0.16 H new ATOM 0 HB2 LEU A 70 -11.542 -5.384 2.748 1.00 0.18 H new ATOM 0 HB3 LEU A 70 -11.679 -3.663 2.448 1.00 0.18 H new ATOM 0 HG LEU A 70 -11.375 -5.269 0.460 1.00 0.20 H new ATOM 0 HD11 LEU A 70 -10.123 -3.589 -0.798 1.00 0.19 H new ATOM 0 HD12 LEU A 70 -11.358 -2.857 0.254 1.00 0.19 H new ATOM 0 HD13 LEU A 70 -9.644 -2.807 0.727 1.00 0.19 H new ATOM 0 HD21 LEU A 70 -9.048 -5.728 -0.153 1.00 0.21 H new ATOM 0 HD22 LEU A 70 -8.511 -5.079 1.415 1.00 0.21 H new ATOM 0 HD23 LEU A 70 -9.515 -6.547 1.356 1.00 0.21 H new ATOM 1096 N ALA A 71 -9.175 -2.165 2.833 1.00 0.11 N ATOM 1097 CA ALA A 71 -8.373 -1.184 2.220 1.00 0.09 C ATOM 1098 C ALA A 71 -7.359 -0.632 3.188 1.00 0.07 C ATOM 1099 O ALA A 71 -6.361 -0.097 2.783 1.00 0.06 O ATOM 1100 CB ALA A 71 -9.285 -0.125 1.692 1.00 0.10 C ATOM 0 H ALA A 71 -10.077 -1.816 3.158 1.00 0.11 H new ATOM 0 HA ALA A 71 -7.798 -1.613 1.399 1.00 0.09 H new ATOM 0 HB1 ALA A 71 -8.696 0.654 1.209 1.00 0.10 H new ATOM 0 HB2 ALA A 71 -9.971 -0.564 0.967 1.00 0.10 H new ATOM 0 HB3 ALA A 71 -9.854 0.308 2.514 1.00 0.10 H new ATOM 1106 N LYS A 72 -7.623 -0.758 4.466 1.00 0.08 N ATOM 1107 CA LYS A 72 -6.667 -0.450 5.472 1.00 0.09 C ATOM 1108 C LYS A 72 -5.695 -1.561 5.472 1.00 0.10 C ATOM 1109 O LYS A 72 -4.509 -1.384 5.653 1.00 0.10 O ATOM 1110 CB LYS A 72 -7.337 -0.383 6.808 1.00 0.11 C ATOM 1111 CG LYS A 72 -6.388 -0.012 7.894 1.00 0.14 C ATOM 1112 CD LYS A 72 -7.081 0.820 8.929 1.00 0.17 C ATOM 1113 CE LYS A 72 -6.412 0.697 10.288 1.00 0.22 C ATOM 1114 NZ LYS A 72 -4.989 1.132 10.262 1.00 1.35 N1+ ATOM 0 H LYS A 72 -8.520 -1.081 4.828 1.00 0.08 H new ATOM 0 HA LYS A 72 -6.187 0.510 5.280 1.00 0.09 H new ATOM 0 HB2 LYS A 72 -8.147 0.346 6.771 1.00 0.11 H new ATOM 0 HB3 LYS A 72 -7.788 -1.349 7.036 1.00 0.11 H new ATOM 0 HG2 LYS A 72 -5.981 -0.913 8.354 1.00 0.14 H new ATOM 0 HG3 LYS A 72 -5.546 0.541 7.477 1.00 0.14 H new ATOM 0 HD2 LYS A 72 -7.081 1.864 8.616 1.00 0.17 H new ATOM 0 HD3 LYS A 72 -8.123 0.510 9.007 1.00 0.17 H new ATOM 0 HE2 LYS A 72 -6.959 1.297 11.015 1.00 0.22 H new ATOM 0 HE3 LYS A 72 -6.466 -0.338 10.624 1.00 0.22 H new ATOM 0 HZ1 LYS A 72 -4.531 0.873 11.159 1.00 1.35 H new ATOM 0 HZ2 LYS A 72 -4.497 0.664 9.474 1.00 1.35 H new ATOM 0 HZ3 LYS A 72 -4.943 2.163 10.135 1.00 1.35 H new ATOM 1128 N SER A 73 -6.235 -2.723 5.223 1.00 0.10 N ATOM 1129 CA SER A 73 -5.422 -3.895 5.155 1.00 0.12 C ATOM 1130 C SER A 73 -4.641 -3.906 3.844 1.00 0.11 C ATOM 1131 O SER A 73 -3.666 -4.636 3.698 1.00 0.13 O ATOM 1132 CB SER A 73 -6.265 -5.165 5.317 1.00 0.16 C ATOM 1133 OG SER A 73 -5.452 -6.324 5.373 1.00 1.18 O ATOM 0 H SER A 73 -7.231 -2.878 5.065 1.00 0.10 H new ATOM 0 HA SER A 73 -4.711 -3.877 5.981 1.00 0.12 H new ATOM 0 HB2 SER A 73 -6.862 -5.093 6.226 1.00 0.16 H new ATOM 0 HB3 SER A 73 -6.963 -5.249 4.484 1.00 0.16 H new ATOM 0 HG SER A 73 -6.019 -7.116 5.478 1.00 1.18 H new ATOM 1139 N LYS A 74 -5.093 -3.103 2.887 1.00 0.09 N ATOM 1140 CA LYS A 74 -4.352 -2.853 1.680 1.00 0.08 C ATOM 1141 C LYS A 74 -3.378 -1.747 1.905 1.00 0.06 C ATOM 1142 O LYS A 74 -2.183 -1.880 1.684 1.00 0.05 O ATOM 1143 CB LYS A 74 -5.305 -2.455 0.599 1.00 0.08 C ATOM 1144 CG LYS A 74 -6.310 -3.521 0.338 1.00 0.10 C ATOM 1145 CD LYS A 74 -7.331 -3.041 -0.616 1.00 0.12 C ATOM 1146 CE LYS A 74 -6.991 -3.549 -1.969 1.00 0.22 C ATOM 1147 NZ LYS A 74 -7.250 -5.007 -2.125 1.00 1.02 N1+ ATOM 0 H LYS A 74 -5.986 -2.612 2.937 1.00 0.09 H new ATOM 0 HA LYS A 74 -3.812 -3.755 1.391 1.00 0.08 H new ATOM 0 HB2 LYS A 74 -5.815 -1.534 0.883 1.00 0.08 H new ATOM 0 HB3 LYS A 74 -4.751 -2.244 -0.316 1.00 0.08 H new ATOM 0 HG2 LYS A 74 -5.816 -4.406 -0.063 1.00 0.10 H new ATOM 0 HG3 LYS A 74 -6.787 -3.818 1.272 1.00 0.10 H new ATOM 0 HD2 LYS A 74 -8.320 -3.389 -0.319 1.00 0.12 H new ATOM 0 HD3 LYS A 74 -7.364 -1.952 -0.618 1.00 0.12 H new ATOM 0 HE2 LYS A 74 -7.570 -3.001 -2.713 1.00 0.22 H new ATOM 0 HE3 LYS A 74 -5.939 -3.349 -2.173 1.00 0.22 H new ATOM 0 HZ1 LYS A 74 -6.518 -5.426 -2.734 1.00 1.02 H new ATOM 0 HZ2 LYS A 74 -7.228 -5.465 -1.192 1.00 1.02 H new ATOM 0 HZ3 LYS A 74 -8.184 -5.149 -2.559 1.00 1.02 H new ATOM 1161 N TYR A 75 -3.930 -0.657 2.360 1.00 0.05 N ATOM 1162 CA TYR A 75 -3.197 0.532 2.644 1.00 0.04 C ATOM 1163 C TYR A 75 -2.030 0.240 3.554 1.00 0.05 C ATOM 1164 O TYR A 75 -0.899 0.511 3.210 1.00 0.05 O ATOM 1165 CB TYR A 75 -4.094 1.547 3.332 1.00 0.05 C ATOM 1166 CG TYR A 75 -3.267 2.567 4.068 1.00 0.05 C ATOM 1167 CD1 TYR A 75 -3.066 2.463 5.432 1.00 0.09 C ATOM 1168 CD2 TYR A 75 -2.619 3.580 3.377 1.00 0.07 C ATOM 1169 CE1 TYR A 75 -2.238 3.352 6.093 1.00 0.15 C ATOM 1170 CE2 TYR A 75 -1.801 4.479 4.024 1.00 0.13 C ATOM 1171 CZ TYR A 75 -1.608 4.359 5.386 1.00 0.08 C ATOM 1172 OH TYR A 75 -0.775 5.239 6.042 1.00 0.25 O ATOM 0 H TYR A 75 -4.929 -0.575 2.547 1.00 0.05 H new ATOM 0 HA TYR A 75 -2.831 0.929 1.697 1.00 0.04 H new ATOM 0 HB2 TYR A 75 -4.723 2.044 2.594 1.00 0.05 H new ATOM 0 HB3 TYR A 75 -4.761 1.039 4.029 1.00 0.05 H new ATOM 0 HD1 TYR A 75 -3.561 1.680 5.987 1.00 0.09 H new ATOM 0 HD2 TYR A 75 -2.759 3.665 2.310 1.00 0.07 H new ATOM 0 HE1 TYR A 75 -2.084 3.260 7.158 1.00 0.15 H new ATOM 0 HE2 TYR A 75 -1.315 5.270 3.472 1.00 0.13 H new ATOM 0 HH TYR A 75 -0.411 5.885 5.401 1.00 0.25 H new ATOM 1182 N ASP A 76 -2.329 -0.339 4.706 1.00 0.06 N ATOM 1183 CA ASP A 76 -1.368 -0.480 5.775 1.00 0.08 C ATOM 1184 C ASP A 76 -0.296 -1.431 5.323 1.00 0.09 C ATOM 1185 O ASP A 76 0.861 -1.359 5.716 1.00 0.13 O ATOM 1186 CB ASP A 76 -2.042 -1.031 7.027 1.00 0.13 C ATOM 1187 CG ASP A 76 -2.044 -0.053 8.187 1.00 0.39 C ATOM 1188 OD1 ASP A 76 -3.029 0.698 8.331 1.00 0.56 O ATOM 1189 OD2 ASP A 76 -1.053 -0.018 8.951 1.00 0.65 O1- ATOM 0 H ASP A 76 -3.249 -0.724 4.921 1.00 0.06 H new ATOM 0 HA ASP A 76 -0.940 0.494 6.014 1.00 0.08 H new ATOM 0 HB2 ASP A 76 -3.070 -1.303 6.788 1.00 0.13 H new ATOM 0 HB3 ASP A 76 -1.533 -1.945 7.333 1.00 0.13 H new ATOM 1194 N SER A 77 -0.736 -2.302 4.450 1.00 0.07 N ATOM 1195 CA SER A 77 0.077 -3.307 3.834 1.00 0.07 C ATOM 1196 C SER A 77 1.053 -2.629 2.902 1.00 0.06 C ATOM 1197 O SER A 77 2.270 -2.728 3.046 1.00 0.06 O ATOM 1198 CB SER A 77 -0.872 -4.218 3.059 1.00 0.08 C ATOM 1199 OG SER A 77 -0.206 -5.210 2.311 1.00 0.10 O ATOM 0 H SER A 77 -1.708 -2.327 4.141 1.00 0.07 H new ATOM 0 HA SER A 77 0.645 -3.887 4.561 1.00 0.07 H new ATOM 0 HB2 SER A 77 -1.556 -4.698 3.759 1.00 0.08 H new ATOM 0 HB3 SER A 77 -1.478 -3.611 2.386 1.00 0.08 H new ATOM 0 HG SER A 77 -0.865 -5.761 1.839 1.00 0.10 H new ATOM 1205 N LEU A 78 0.471 -1.869 2.006 1.00 0.04 N ATOM 1206 CA LEU A 78 1.159 -1.181 0.954 1.00 0.04 C ATOM 1207 C LEU A 78 2.079 -0.137 1.559 1.00 0.04 C ATOM 1208 O LEU A 78 3.210 0.074 1.125 1.00 0.04 O ATOM 1209 CB LEU A 78 0.056 -0.559 0.115 1.00 0.03 C ATOM 1210 CG LEU A 78 0.460 0.127 -1.168 1.00 0.03 C ATOM 1211 CD1 LEU A 78 0.494 1.603 -0.915 1.00 0.03 C ATOM 1212 CD2 LEU A 78 1.804 -0.370 -1.642 1.00 0.04 C ATOM 0 H LEU A 78 -0.536 -1.710 1.994 1.00 0.04 H new ATOM 0 HA LEU A 78 1.789 -1.829 0.345 1.00 0.04 H new ATOM 0 HB2 LEU A 78 -0.660 -1.342 -0.133 1.00 0.03 H new ATOM 0 HB3 LEU A 78 -0.469 0.168 0.735 1.00 0.03 H new ATOM 0 HG LEU A 78 -0.261 -0.098 -1.954 1.00 0.03 H new ATOM 0 HD11 LEU A 78 0.784 2.122 -1.829 1.00 0.03 H new ATOM 0 HD12 LEU A 78 -0.494 1.942 -0.603 1.00 0.03 H new ATOM 0 HD13 LEU A 78 1.217 1.821 -0.129 1.00 0.03 H new ATOM 0 HD21 LEU A 78 2.074 0.138 -2.568 1.00 0.04 H new ATOM 0 HD22 LEU A 78 2.557 -0.164 -0.882 1.00 0.04 H new ATOM 0 HD23 LEU A 78 1.753 -1.444 -1.820 1.00 0.04 H new ATOM 1224 N ALA A 79 1.573 0.457 2.607 1.00 0.04 N ATOM 1225 CA ALA A 79 2.252 1.480 3.355 1.00 0.04 C ATOM 1226 C ALA A 79 3.449 0.907 4.037 1.00 0.05 C ATOM 1227 O ALA A 79 4.464 1.560 4.164 1.00 0.07 O ATOM 1228 CB ALA A 79 1.280 2.087 4.359 1.00 0.05 C ATOM 0 H ALA A 79 0.648 0.235 2.975 1.00 0.04 H new ATOM 0 HA ALA A 79 2.599 2.266 2.684 1.00 0.04 H new ATOM 0 HB1 ALA A 79 1.786 2.864 4.931 1.00 0.05 H new ATOM 0 HB2 ALA A 79 0.432 2.521 3.828 1.00 0.05 H new ATOM 0 HB3 ALA A 79 0.925 1.311 5.037 1.00 0.05 H new ATOM 1234 N THR A 80 3.336 -0.329 4.423 1.00 0.05 N ATOM 1235 CA THR A 80 4.426 -1.020 5.049 1.00 0.05 C ATOM 1236 C THR A 80 5.470 -1.407 4.022 1.00 0.05 C ATOM 1237 O THR A 80 6.656 -1.325 4.281 1.00 0.05 O ATOM 1238 CB THR A 80 3.923 -2.278 5.722 1.00 0.06 C ATOM 1239 OG1 THR A 80 3.083 -1.951 6.839 1.00 0.07 O ATOM 1240 CG2 THR A 80 5.086 -3.134 6.183 1.00 0.07 C ATOM 0 H THR A 80 2.489 -0.886 4.314 1.00 0.05 H new ATOM 0 HA THR A 80 4.871 -0.353 5.787 1.00 0.05 H new ATOM 0 HB THR A 80 3.337 -2.841 4.996 1.00 0.06 H new ATOM 0 HG1 THR A 80 2.342 -1.385 6.537 1.00 0.07 H new ATOM 0 HG21 THR A 80 4.706 -4.035 6.665 1.00 0.07 H new ATOM 0 HG22 THR A 80 5.696 -3.412 5.324 1.00 0.07 H new ATOM 0 HG23 THR A 80 5.693 -2.572 6.892 1.00 0.07 H new ATOM 1248 N GLN A 81 5.014 -1.822 2.855 1.00 0.05 N ATOM 1249 CA GLN A 81 5.857 -2.275 1.819 1.00 0.05 C ATOM 1250 C GLN A 81 6.673 -1.151 1.327 1.00 0.05 C ATOM 1251 O GLN A 81 7.860 -1.296 1.066 1.00 0.05 O ATOM 1252 CB GLN A 81 4.979 -2.847 0.740 1.00 0.05 C ATOM 1253 CG GLN A 81 4.336 -4.091 1.261 1.00 0.05 C ATOM 1254 CD GLN A 81 3.048 -4.457 0.621 1.00 0.07 C ATOM 1255 OE1 GLN A 81 2.810 -4.226 -0.554 1.00 0.09 O ATOM 1256 NE2 GLN A 81 2.206 -5.013 1.447 1.00 0.07 N ATOM 0 H GLN A 81 4.022 -1.845 2.618 1.00 0.05 H new ATOM 0 HA GLN A 81 6.545 -3.046 2.166 1.00 0.05 H new ATOM 0 HB2 GLN A 81 4.219 -2.123 0.446 1.00 0.05 H new ATOM 0 HB3 GLN A 81 5.568 -3.069 -0.150 1.00 0.05 H new ATOM 0 HG2 GLN A 81 5.033 -4.920 1.136 1.00 0.05 H new ATOM 0 HG3 GLN A 81 4.170 -3.973 2.332 1.00 0.05 H new ATOM 0 HE21 GLN A 81 2.475 -5.175 2.417 1.00 0.07 H new ATOM 0 HE22 GLN A 81 1.278 -5.286 1.123 1.00 0.07 H new ATOM 1265 N ILE A 82 6.048 -0.008 1.238 1.00 0.04 N ATOM 1266 CA ILE A 82 6.797 1.136 0.889 1.00 0.04 C ATOM 1267 C ILE A 82 7.623 1.585 2.089 1.00 0.05 C ATOM 1268 O ILE A 82 8.797 1.812 1.943 1.00 0.05 O ATOM 1269 CB ILE A 82 5.965 2.324 0.337 1.00 0.05 C ATOM 1270 CG1 ILE A 82 5.224 3.059 1.413 1.00 0.05 C ATOM 1271 CG2 ILE A 82 4.977 1.918 -0.729 1.00 0.05 C ATOM 1272 CD1 ILE A 82 5.961 4.285 1.853 1.00 0.06 C ATOM 0 H ILE A 82 5.052 0.141 1.399 1.00 0.04 H new ATOM 0 HA ILE A 82 7.437 0.832 0.061 1.00 0.04 H new ATOM 0 HB ILE A 82 6.709 2.985 -0.109 1.00 0.05 H new ATOM 0 HG12 ILE A 82 4.236 3.339 1.048 1.00 0.05 H new ATOM 0 HG13 ILE A 82 5.073 2.399 2.267 1.00 0.05 H new ATOM 0 HG21 ILE A 82 4.429 2.796 -1.071 1.00 0.05 H new ATOM 0 HG22 ILE A 82 5.510 1.473 -1.569 1.00 0.05 H new ATOM 0 HG23 ILE A 82 4.277 1.191 -0.318 1.00 0.05 H new ATOM 0 HD11 ILE A 82 5.393 4.791 2.634 1.00 0.06 H new ATOM 0 HD12 ILE A 82 6.939 4.002 2.242 1.00 0.06 H new ATOM 0 HD13 ILE A 82 6.089 4.957 1.004 1.00 0.06 H new ATOM 1284 N LYS A 83 7.002 1.695 3.278 1.00 0.05 N ATOM 1285 CA LYS A 83 7.707 2.104 4.502 1.00 0.05 C ATOM 1286 C LYS A 83 8.934 1.268 4.758 1.00 0.05 C ATOM 1287 O LYS A 83 9.907 1.736 5.325 1.00 0.06 O ATOM 1288 CB LYS A 83 6.783 1.992 5.701 1.00 0.06 C ATOM 1289 CG LYS A 83 6.447 3.331 6.301 1.00 0.10 C ATOM 1290 CD LYS A 83 5.662 4.145 5.315 1.00 0.12 C ATOM 1291 CE LYS A 83 5.707 5.606 5.653 1.00 0.20 C ATOM 1292 NZ LYS A 83 5.141 5.904 6.998 1.00 0.95 N1+ ATOM 0 H LYS A 83 6.009 1.505 3.415 1.00 0.05 H new ATOM 0 HA LYS A 83 8.019 3.138 4.357 1.00 0.05 H new ATOM 0 HB2 LYS A 83 5.863 1.492 5.400 1.00 0.06 H new ATOM 0 HB3 LYS A 83 7.253 1.366 6.460 1.00 0.06 H new ATOM 0 HG2 LYS A 83 5.870 3.196 7.216 1.00 0.10 H new ATOM 0 HG3 LYS A 83 7.361 3.857 6.575 1.00 0.10 H new ATOM 0 HD2 LYS A 83 6.061 3.989 4.313 1.00 0.12 H new ATOM 0 HD3 LYS A 83 4.627 3.805 5.302 1.00 0.12 H new ATOM 0 HE2 LYS A 83 6.740 5.952 5.614 1.00 0.20 H new ATOM 0 HE3 LYS A 83 5.154 6.166 4.899 1.00 0.20 H new ATOM 0 HZ1 LYS A 83 5.135 6.933 7.152 1.00 0.95 H new ATOM 0 HZ2 LYS A 83 4.168 5.540 7.054 1.00 0.95 H new ATOM 0 HZ3 LYS A 83 5.724 5.448 7.729 1.00 0.95 H new ATOM 1306 N ALA A 84 8.847 0.032 4.370 1.00 0.05 N ATOM 1307 CA ALA A 84 9.943 -0.882 4.415 1.00 0.05 C ATOM 1308 C ALA A 84 11.001 -0.455 3.477 1.00 0.04 C ATOM 1309 O ALA A 84 12.177 -0.384 3.818 1.00 0.05 O ATOM 1310 CB ALA A 84 9.433 -2.189 3.954 1.00 0.05 C ATOM 0 H ALA A 84 7.988 -0.378 4.004 1.00 0.05 H new ATOM 0 HA ALA A 84 10.352 -0.928 5.424 1.00 0.05 H new ATOM 0 HB1 ALA A 84 10.240 -2.921 3.972 1.00 0.05 H new ATOM 0 HB2 ALA A 84 8.629 -2.519 4.612 1.00 0.05 H new ATOM 0 HB3 ALA A 84 9.053 -2.093 2.937 1.00 0.05 H new ATOM 1316 N ILE A 85 10.557 -0.183 2.281 1.00 0.04 N ATOM 1317 CA ILE A 85 11.426 0.259 1.266 1.00 0.04 C ATOM 1318 C ILE A 85 12.074 1.512 1.734 1.00 0.04 C ATOM 1319 O ILE A 85 13.274 1.658 1.667 1.00 0.05 O ATOM 1320 CB ILE A 85 10.662 0.505 -0.033 1.00 0.04 C ATOM 1321 CG1 ILE A 85 10.252 -0.827 -0.611 1.00 0.04 C ATOM 1322 CG2 ILE A 85 11.487 1.327 -0.999 1.00 0.04 C ATOM 1323 CD1 ILE A 85 9.296 -0.725 -1.763 1.00 0.04 C ATOM 0 H ILE A 85 9.580 -0.267 1.999 1.00 0.04 H new ATOM 0 HA ILE A 85 12.178 -0.503 1.061 1.00 0.04 H new ATOM 0 HB ILE A 85 9.762 1.087 0.166 1.00 0.04 H new ATOM 0 HG12 ILE A 85 11.145 -1.359 -0.939 1.00 0.04 H new ATOM 0 HG13 ILE A 85 9.794 -1.427 0.175 1.00 0.04 H new ATOM 0 HG21 ILE A 85 10.920 1.488 -1.916 1.00 0.04 H new ATOM 0 HG22 ILE A 85 11.726 2.289 -0.546 1.00 0.04 H new ATOM 0 HG23 ILE A 85 12.410 0.797 -1.232 1.00 0.04 H new ATOM 0 HD11 ILE A 85 9.050 -1.725 -2.122 1.00 0.04 H new ATOM 0 HD12 ILE A 85 8.385 -0.223 -1.437 1.00 0.04 H new ATOM 0 HD13 ILE A 85 9.757 -0.154 -2.569 1.00 0.04 H new ATOM 1335 N GLN A 86 11.252 2.362 2.297 1.00 0.04 N ATOM 1336 CA GLN A 86 11.679 3.596 2.824 1.00 0.05 C ATOM 1337 C GLN A 86 12.693 3.332 3.865 1.00 0.05 C ATOM 1338 O GLN A 86 13.762 3.843 3.793 1.00 0.07 O ATOM 1339 CB GLN A 86 10.520 4.327 3.446 1.00 0.06 C ATOM 1340 CG GLN A 86 9.384 4.479 2.489 1.00 0.06 C ATOM 1341 CD GLN A 86 8.931 5.897 2.328 1.00 0.07 C ATOM 1342 OE1 GLN A 86 9.542 6.574 1.392 1.00 0.09 O flip ATOM 1343 NE2 GLN A 86 8.050 6.377 3.040 1.00 0.08 N flip ATOM 0 H GLN A 86 10.251 2.195 2.395 1.00 0.04 H new ATOM 0 HA GLN A 86 12.095 4.208 2.024 1.00 0.05 H new ATOM 0 HB2 GLN A 86 10.181 3.786 4.330 1.00 0.06 H new ATOM 0 HB3 GLN A 86 10.848 5.311 3.781 1.00 0.06 H new ATOM 0 HG2 GLN A 86 9.682 4.088 1.516 1.00 0.06 H new ATOM 0 HG3 GLN A 86 8.545 3.874 2.832 1.00 0.06 H new ATOM 0 HE21 GLN A 86 7.605 5.804 3.757 1.00 0.08 H new ATOM 0 HE22 GLN A 86 7.765 7.348 2.913 1.00 0.08 H new ATOM 1352 N ASP A 87 12.333 2.465 4.789 1.00 0.05 N ATOM 1353 CA ASP A 87 13.186 2.124 5.919 1.00 0.06 C ATOM 1354 C ASP A 87 14.569 1.829 5.446 1.00 0.06 C ATOM 1355 O ASP A 87 15.529 2.459 5.847 1.00 0.08 O ATOM 1356 CB ASP A 87 12.694 0.871 6.640 1.00 0.08 C ATOM 1357 CG ASP A 87 12.764 1.005 8.151 1.00 0.20 C ATOM 1358 OD1 ASP A 87 11.842 1.608 8.744 1.00 0.40 O ATOM 1359 OD2 ASP A 87 13.736 0.514 8.753 1.00 0.39 O1- ATOM 0 H ASP A 87 11.439 1.973 4.781 1.00 0.05 H new ATOM 0 HA ASP A 87 13.165 2.978 6.596 1.00 0.06 H new ATOM 0 HB2 ASP A 87 11.665 0.666 6.344 1.00 0.08 H new ATOM 0 HB3 ASP A 87 13.293 0.016 6.326 1.00 0.08 H new ATOM 1364 N VAL A 88 14.653 0.884 4.559 1.00 0.04 N ATOM 1365 CA VAL A 88 15.931 0.410 4.133 1.00 0.04 C ATOM 1366 C VAL A 88 16.577 1.410 3.160 1.00 0.04 C ATOM 1367 O VAL A 88 17.753 1.699 3.283 1.00 0.05 O ATOM 1368 CB VAL A 88 15.828 -1.004 3.549 1.00 0.04 C ATOM 1369 CG1 VAL A 88 14.797 -1.820 4.311 1.00 0.04 C ATOM 1370 CG2 VAL A 88 15.495 -0.959 2.095 1.00 0.04 C ATOM 0 H VAL A 88 13.854 0.428 4.119 1.00 0.04 H new ATOM 0 HA VAL A 88 16.588 0.337 5.000 1.00 0.04 H new ATOM 0 HB VAL A 88 16.799 -1.487 3.656 1.00 0.04 H new ATOM 0 HG11 VAL A 88 14.737 -2.821 3.883 1.00 0.04 H new ATOM 0 HG12 VAL A 88 15.090 -1.890 5.358 1.00 0.04 H new ATOM 0 HG13 VAL A 88 13.823 -1.335 4.238 1.00 0.04 H new ATOM 0 HG21 VAL A 88 15.428 -1.975 1.705 1.00 0.04 H new ATOM 0 HG22 VAL A 88 14.540 -0.453 1.956 1.00 0.04 H new ATOM 0 HG23 VAL A 88 16.274 -0.416 1.560 1.00 0.04 H new ATOM 1380 N ASN A 89 15.782 1.988 2.244 1.00 0.05 N ATOM 1381 CA ASN A 89 16.226 3.060 1.353 1.00 0.06 C ATOM 1382 C ASN A 89 16.707 4.237 2.160 1.00 0.07 C ATOM 1383 O ASN A 89 17.570 5.005 1.741 1.00 0.09 O ATOM 1384 CB ASN A 89 15.046 3.512 0.504 1.00 0.06 C ATOM 1385 CG ASN A 89 14.723 2.553 -0.611 1.00 0.06 C ATOM 1386 OD1 ASN A 89 15.213 1.433 -0.636 1.00 0.05 O ATOM 1387 ND2 ASN A 89 13.851 2.971 -1.509 1.00 0.08 N ATOM 0 H ASN A 89 14.808 1.719 2.104 1.00 0.05 H new ATOM 0 HA ASN A 89 17.037 2.691 0.726 1.00 0.06 H new ATOM 0 HB2 ASN A 89 14.170 3.628 1.142 1.00 0.06 H new ATOM 0 HB3 ASN A 89 15.264 4.493 0.081 1.00 0.06 H new ATOM 0 HD21 ASN A 89 13.559 2.350 -2.264 1.00 0.08 H new ATOM 0 HD22 ASN A 89 13.469 3.915 -1.448 1.00 0.08 H new ATOM 1394 N ALA A 90 16.128 4.340 3.330 1.00 0.07 N ATOM 1395 CA ALA A 90 16.385 5.423 4.248 1.00 0.08 C ATOM 1396 C ALA A 90 17.737 5.241 4.879 1.00 0.09 C ATOM 1397 O ALA A 90 18.284 6.142 5.510 1.00 0.12 O ATOM 1398 CB ALA A 90 15.304 5.441 5.301 1.00 0.09 C ATOM 0 H ALA A 90 15.452 3.661 3.678 1.00 0.07 H new ATOM 0 HA ALA A 90 16.379 6.374 3.716 1.00 0.08 H new ATOM 0 HB1 ALA A 90 15.490 6.257 6.000 1.00 0.09 H new ATOM 0 HB2 ALA A 90 14.334 5.585 4.825 1.00 0.09 H new ATOM 0 HB3 ALA A 90 15.306 4.494 5.840 1.00 0.09 H new ATOM 1404 N GLN A 91 18.257 4.049 4.700 1.00 0.07 N ATOM 1405 CA GLN A 91 19.536 3.685 5.226 1.00 0.08 C ATOM 1406 C GLN A 91 20.604 4.000 4.212 1.00 0.08 C ATOM 1407 O GLN A 91 21.755 4.119 4.550 1.00 0.10 O ATOM 1408 CB GLN A 91 19.546 2.209 5.600 1.00 0.07 C ATOM 1409 CG GLN A 91 18.451 1.799 6.571 1.00 0.08 C ATOM 1410 CD GLN A 91 18.162 2.818 7.659 1.00 0.11 C ATOM 1411 OE1 GLN A 91 18.803 2.868 8.697 1.00 0.25 O ATOM 1412 NE2 GLN A 91 17.154 3.601 7.435 1.00 0.14 N ATOM 0 H GLN A 91 17.794 3.304 4.180 1.00 0.07 H new ATOM 0 HA GLN A 91 19.739 4.259 6.130 1.00 0.08 H new ATOM 0 HB2 GLN A 91 19.449 1.616 4.691 1.00 0.07 H new ATOM 0 HB3 GLN A 91 20.514 1.964 6.038 1.00 0.07 H new ATOM 0 HG2 GLN A 91 17.535 1.616 6.010 1.00 0.08 H new ATOM 0 HG3 GLN A 91 18.732 0.856 7.039 1.00 0.08 H new ATOM 0 HE21 GLN A 91 16.640 3.532 6.556 1.00 0.14 H new ATOM 0 HE22 GLN A 91 16.874 4.286 8.137 1.00 0.14 H new ATOM 1421 N PHE A 92 20.204 4.157 2.971 1.00 0.08 N ATOM 1422 CA PHE A 92 21.133 4.541 1.911 1.00 0.09 C ATOM 1423 C PHE A 92 21.059 6.010 1.619 1.00 0.11 C ATOM 1424 O PHE A 92 20.059 6.674 1.882 1.00 0.12 O ATOM 1425 CB PHE A 92 20.863 3.785 0.612 1.00 0.09 C ATOM 1426 CG PHE A 92 20.782 2.322 0.778 1.00 0.07 C ATOM 1427 CD1 PHE A 92 21.853 1.510 0.489 1.00 0.07 C ATOM 1428 CD2 PHE A 92 19.628 1.762 1.247 1.00 0.06 C ATOM 1429 CE1 PHE A 92 21.766 0.162 0.676 1.00 0.08 C ATOM 1430 CE2 PHE A 92 19.530 0.421 1.433 1.00 0.06 C ATOM 1431 CZ PHE A 92 20.601 -0.383 1.150 1.00 0.06 C ATOM 0 H PHE A 92 19.241 4.026 2.661 1.00 0.08 H new ATOM 0 HA PHE A 92 22.126 4.286 2.280 1.00 0.09 H new ATOM 0 HB2 PHE A 92 19.928 4.144 0.182 1.00 0.09 H new ATOM 0 HB3 PHE A 92 21.653 4.017 -0.103 1.00 0.09 H new ATOM 0 HD1 PHE A 92 22.768 1.942 0.112 1.00 0.07 H new ATOM 0 HD2 PHE A 92 18.782 2.395 1.473 1.00 0.06 H new ATOM 0 HE1 PHE A 92 22.611 -0.473 0.452 1.00 0.08 H new ATOM 0 HE2 PHE A 92 18.611 -0.010 1.803 1.00 0.06 H new ATOM 0 HZ PHE A 92 20.528 -1.450 1.301 1.00 0.06 H new ATOM 1441 N GLU A 93 22.151 6.492 1.060 1.00 0.12 N ATOM 1442 CA GLU A 93 22.260 7.856 0.631 1.00 0.14 C ATOM 1443 C GLU A 93 21.220 8.131 -0.446 1.00 0.14 C ATOM 1444 O GLU A 93 20.787 9.263 -0.654 1.00 0.16 O ATOM 1445 CB GLU A 93 23.662 8.119 0.109 1.00 0.16 C ATOM 1446 CG GLU A 93 24.751 7.814 1.128 1.00 0.17 C ATOM 1447 CD GLU A 93 25.974 8.690 0.960 1.00 0.22 C ATOM 1448 OE1 GLU A 93 25.983 9.815 1.501 1.00 0.45 O ATOM 1449 OE2 GLU A 93 26.934 8.261 0.289 1.00 0.37 O1- ATOM 0 H GLU A 93 22.990 5.937 0.893 1.00 0.12 H new ATOM 0 HA GLU A 93 22.077 8.524 1.472 1.00 0.14 H new ATOM 0 HB2 GLU A 93 23.829 7.515 -0.783 1.00 0.16 H new ATOM 0 HB3 GLU A 93 23.740 9.163 -0.194 1.00 0.16 H new ATOM 0 HG2 GLU A 93 24.350 7.947 2.133 1.00 0.17 H new ATOM 0 HG3 GLU A 93 25.044 6.768 1.038 1.00 0.17 H new ATOM 1456 N LYS A 94 20.836 7.058 -1.120 1.00 0.13 N ATOM 1457 CA LYS A 94 19.734 7.066 -2.061 1.00 0.14 C ATOM 1458 C LYS A 94 19.043 5.729 -2.025 1.00 0.12 C ATOM 1459 O LYS A 94 19.682 4.697 -1.843 1.00 0.12 O ATOM 1460 CB LYS A 94 20.149 7.389 -3.494 1.00 0.21 C ATOM 1461 CG LYS A 94 21.335 6.594 -4.019 1.00 0.75 C ATOM 1462 CD LYS A 94 21.546 6.847 -5.506 1.00 1.25 C ATOM 1463 CE LYS A 94 22.677 6.002 -6.075 1.00 2.08 C ATOM 1464 NZ LYS A 94 24.005 6.405 -5.543 1.00 2.94 N1+ ATOM 0 H LYS A 94 21.288 6.148 -1.026 1.00 0.13 H new ATOM 0 HA LYS A 94 19.062 7.866 -1.750 1.00 0.14 H new ATOM 0 HB2 LYS A 94 19.296 7.215 -4.150 1.00 0.21 H new ATOM 0 HB3 LYS A 94 20.388 8.451 -3.556 1.00 0.21 H new ATOM 0 HG2 LYS A 94 22.234 6.869 -3.468 1.00 0.75 H new ATOM 0 HG3 LYS A 94 21.169 5.530 -3.847 1.00 0.75 H new ATOM 0 HD2 LYS A 94 20.624 6.629 -6.045 1.00 1.25 H new ATOM 0 HD3 LYS A 94 21.766 7.902 -5.666 1.00 1.25 H new ATOM 0 HE2 LYS A 94 22.497 4.953 -5.840 1.00 2.08 H new ATOM 0 HE3 LYS A 94 22.682 6.089 -7.161 1.00 2.08 H new ATOM 0 HZ1 LYS A 94 24.546 6.888 -6.289 1.00 2.94 H new ATOM 0 HZ2 LYS A 94 23.875 7.049 -4.737 1.00 2.94 H new ATOM 0 HZ3 LYS A 94 24.525 5.560 -5.231 1.00 2.94 H new ATOM 1478 N PRO A 95 17.730 5.761 -2.201 1.00 0.11 N ATOM 1479 CA PRO A 95 16.859 4.600 -2.095 1.00 0.09 C ATOM 1480 C PRO A 95 17.391 3.414 -2.819 1.00 0.08 C ATOM 1481 O PRO A 95 17.826 3.529 -3.964 1.00 0.10 O ATOM 1482 CB PRO A 95 15.575 5.067 -2.767 1.00 0.11 C ATOM 1483 CG PRO A 95 15.556 6.525 -2.542 1.00 0.13 C ATOM 1484 CD PRO A 95 16.993 6.961 -2.587 1.00 0.14 C ATOM 0 HA PRO A 95 16.742 4.282 -1.059 1.00 0.09 H new ATOM 0 HB2 PRO A 95 15.573 4.828 -3.831 1.00 0.11 H new ATOM 0 HB3 PRO A 95 14.700 4.586 -2.331 1.00 0.11 H new ATOM 0 HG2 PRO A 95 14.969 7.032 -3.308 1.00 0.13 H new ATOM 0 HG3 PRO A 95 15.103 6.767 -1.581 1.00 0.13 H new ATOM 0 HD2 PRO A 95 17.277 7.303 -3.582 1.00 0.14 H new ATOM 0 HD3 PRO A 95 17.183 7.786 -1.900 1.00 0.14 H new ATOM 1492 N ALA A 96 17.349 2.257 -2.191 1.00 0.06 N ATOM 1493 CA ALA A 96 17.736 1.120 -2.928 1.00 0.06 C ATOM 1494 C ALA A 96 16.707 0.033 -2.826 1.00 0.05 C ATOM 1495 O ALA A 96 17.001 -1.114 -2.529 1.00 0.05 O ATOM 1496 CB ALA A 96 19.031 0.632 -2.340 1.00 0.05 C ATOM 0 H ALA A 96 17.064 2.102 -1.224 1.00 0.06 H new ATOM 0 HA ALA A 96 17.842 1.380 -3.981 1.00 0.06 H new ATOM 0 HB1 ALA A 96 19.367 -0.251 -2.883 1.00 0.05 H new ATOM 0 HB2 ALA A 96 19.785 1.416 -2.419 1.00 0.05 H new ATOM 0 HB3 ALA A 96 18.881 0.377 -1.291 1.00 0.05 H new ATOM 1502 N ILE A 97 15.509 0.428 -3.136 1.00 0.06 N ATOM 1503 CA ILE A 97 14.478 -0.361 -3.721 1.00 0.07 C ATOM 1504 C ILE A 97 13.717 0.594 -4.538 1.00 0.08 C ATOM 1505 O ILE A 97 12.958 1.351 -3.973 1.00 0.10 O ATOM 1506 CB ILE A 97 13.554 -0.996 -2.709 1.00 0.07 C ATOM 1507 CG1 ILE A 97 14.228 -2.174 -2.085 1.00 0.06 C ATOM 1508 CG2 ILE A 97 12.213 -1.381 -3.318 1.00 0.08 C ATOM 1509 CD1 ILE A 97 14.735 -1.859 -0.722 1.00 0.05 C ATOM 0 H ILE A 97 15.208 1.389 -2.971 1.00 0.06 H new ATOM 0 HA ILE A 97 14.909 -1.193 -4.278 1.00 0.07 H new ATOM 0 HB ILE A 97 13.338 -0.259 -1.935 1.00 0.07 H new ATOM 0 HG12 ILE A 97 13.527 -3.007 -2.029 1.00 0.06 H new ATOM 0 HG13 ILE A 97 15.056 -2.496 -2.716 1.00 0.06 H new ATOM 0 HG21 ILE A 97 11.582 -1.834 -2.553 1.00 0.08 H new ATOM 0 HG22 ILE A 97 11.723 -0.490 -3.712 1.00 0.08 H new ATOM 0 HG23 ILE A 97 12.372 -2.095 -4.126 1.00 0.08 H new ATOM 0 HD11 ILE A 97 15.219 -2.740 -0.301 1.00 0.05 H new ATOM 0 HD12 ILE A 97 15.455 -1.043 -0.781 1.00 0.05 H new ATOM 0 HD13 ILE A 97 13.903 -1.562 -0.084 1.00 0.05 H new ATOM 1521 N VAL A 98 13.942 0.642 -5.794 1.00 0.09 N ATOM 1522 CA VAL A 98 13.268 1.620 -6.602 1.00 0.10 C ATOM 1523 C VAL A 98 12.709 0.969 -7.834 1.00 0.10 C ATOM 1524 O VAL A 98 13.443 0.421 -8.653 1.00 0.14 O ATOM 1525 CB VAL A 98 14.176 2.809 -6.935 1.00 0.10 C ATOM 1526 CG1 VAL A 98 14.429 3.609 -5.658 1.00 0.10 C ATOM 1527 CG2 VAL A 98 15.480 2.340 -7.558 1.00 0.11 C ATOM 0 H VAL A 98 14.581 0.026 -6.297 1.00 0.09 H new ATOM 0 HA VAL A 98 12.436 2.029 -6.028 1.00 0.10 H new ATOM 0 HB VAL A 98 13.684 3.448 -7.668 1.00 0.10 H new ATOM 0 HG11 VAL A 98 15.074 4.458 -5.883 1.00 0.10 H new ATOM 0 HG12 VAL A 98 13.480 3.969 -5.260 1.00 0.10 H new ATOM 0 HG13 VAL A 98 14.913 2.971 -4.919 1.00 0.10 H new ATOM 0 HG21 VAL A 98 16.106 3.203 -7.785 1.00 0.11 H new ATOM 0 HG22 VAL A 98 16.002 1.686 -6.860 1.00 0.11 H new ATOM 0 HG23 VAL A 98 15.268 1.794 -8.477 1.00 0.11 H new ATOM 1537 N ASP A 99 11.389 0.997 -7.910 1.00 0.09 N ATOM 1538 CA ASP A 99 10.645 0.279 -8.940 1.00 0.11 C ATOM 1539 C ASP A 99 10.649 -1.216 -8.622 1.00 0.09 C ATOM 1540 O ASP A 99 10.735 -2.064 -9.509 1.00 0.11 O ATOM 1541 CB ASP A 99 11.229 0.532 -10.332 1.00 0.14 C ATOM 1542 CG ASP A 99 10.314 0.103 -11.465 1.00 0.31 C ATOM 1543 OD1 ASP A 99 10.580 -0.946 -12.090 1.00 0.53 O ATOM 1544 OD2 ASP A 99 9.331 0.820 -11.746 1.00 0.52 O1- ATOM 0 H ASP A 99 10.799 1.518 -7.260 1.00 0.09 H new ATOM 0 HA ASP A 99 9.619 0.647 -8.945 1.00 0.11 H new ATOM 0 HB2 ASP A 99 11.448 1.595 -10.437 1.00 0.14 H new ATOM 0 HB3 ASP A 99 12.176 0.001 -10.421 1.00 0.14 H new ATOM 1549 N GLY A 100 10.560 -1.527 -7.332 1.00 0.07 N ATOM 1550 CA GLY A 100 10.546 -2.907 -6.890 1.00 0.08 C ATOM 1551 C GLY A 100 11.881 -3.582 -7.015 1.00 0.08 C ATOM 1552 O GLY A 100 12.008 -4.770 -6.733 1.00 0.10 O ATOM 0 H GLY A 100 10.497 -0.840 -6.581 1.00 0.07 H new ATOM 0 HA2 GLY A 100 10.223 -2.945 -5.850 1.00 0.08 H new ATOM 0 HA3 GLY A 100 9.810 -3.461 -7.473 1.00 0.08 H new ATOM 1556 N VAL A 101 12.869 -2.841 -7.460 1.00 0.08 N ATOM 1557 CA VAL A 101 14.185 -3.375 -7.615 1.00 0.09 C ATOM 1558 C VAL A 101 15.183 -2.487 -6.937 1.00 0.08 C ATOM 1559 O VAL A 101 15.136 -1.267 -7.015 1.00 0.09 O ATOM 1560 CB VAL A 101 14.551 -3.585 -9.090 1.00 0.11 C ATOM 1561 CG1 VAL A 101 14.508 -2.270 -9.863 1.00 0.12 C ATOM 1562 CG2 VAL A 101 15.915 -4.250 -9.210 1.00 0.15 C ATOM 0 H VAL A 101 12.776 -1.859 -7.721 1.00 0.08 H new ATOM 0 HA VAL A 101 14.204 -4.357 -7.141 1.00 0.09 H new ATOM 0 HB VAL A 101 13.808 -4.248 -9.534 1.00 0.11 H new ATOM 0 HG11 VAL A 101 14.772 -2.452 -10.905 1.00 0.12 H new ATOM 0 HG12 VAL A 101 13.503 -1.850 -9.811 1.00 0.12 H new ATOM 0 HG13 VAL A 101 15.218 -1.568 -9.426 1.00 0.12 H new ATOM 0 HG21 VAL A 101 16.159 -4.392 -10.263 1.00 0.15 H new ATOM 0 HG22 VAL A 101 16.670 -3.617 -8.744 1.00 0.15 H new ATOM 0 HG23 VAL A 101 15.893 -5.218 -8.709 1.00 0.15 H new ATOM 1572 N LEU A 102 16.072 -3.139 -6.275 1.00 0.07 N ATOM 1573 CA LEU A 102 17.069 -2.519 -5.478 1.00 0.07 C ATOM 1574 C LEU A 102 18.051 -1.738 -6.327 1.00 0.09 C ATOM 1575 O LEU A 102 18.314 -2.064 -7.486 1.00 0.11 O ATOM 1576 CB LEU A 102 17.779 -3.626 -4.731 1.00 0.07 C ATOM 1577 CG LEU A 102 19.268 -3.419 -4.491 1.00 0.07 C ATOM 1578 CD1 LEU A 102 19.477 -2.438 -3.361 1.00 0.06 C ATOM 1579 CD2 LEU A 102 19.971 -4.727 -4.193 1.00 0.07 C ATOM 0 H LEU A 102 16.126 -4.158 -6.274 1.00 0.07 H new ATOM 0 HA LEU A 102 16.615 -1.805 -4.791 1.00 0.07 H new ATOM 0 HB2 LEU A 102 17.290 -3.758 -3.766 1.00 0.07 H new ATOM 0 HB3 LEU A 102 17.646 -4.555 -5.285 1.00 0.07 H new ATOM 0 HG LEU A 102 19.704 -3.013 -5.404 1.00 0.07 H new ATOM 0 HD11 LEU A 102 20.545 -2.296 -3.196 1.00 0.06 H new ATOM 0 HD12 LEU A 102 19.019 -1.483 -3.619 1.00 0.06 H new ATOM 0 HD13 LEU A 102 19.018 -2.827 -2.452 1.00 0.06 H new ATOM 0 HD21 LEU A 102 21.032 -4.540 -4.027 1.00 0.07 H new ATOM 0 HD22 LEU A 102 19.538 -5.178 -3.300 1.00 0.07 H new ATOM 0 HD23 LEU A 102 19.850 -5.406 -5.037 1.00 0.07 H new ATOM 1591 N ASP A 103 18.591 -0.716 -5.717 1.00 0.09 N ATOM 1592 CA ASP A 103 19.606 0.100 -6.325 1.00 0.11 C ATOM 1593 C ASP A 103 20.918 -0.297 -5.726 1.00 0.11 C ATOM 1594 O ASP A 103 21.308 0.213 -4.700 1.00 0.10 O ATOM 1595 CB ASP A 103 19.397 1.563 -6.007 1.00 0.13 C ATOM 1596 CG ASP A 103 19.744 2.471 -7.165 1.00 0.20 C ATOM 1597 OD1 ASP A 103 18.817 2.969 -7.839 1.00 0.46 O ATOM 1598 OD2 ASP A 103 20.945 2.687 -7.415 1.00 0.48 O1- ATOM 0 H ASP A 103 18.335 -0.424 -4.774 1.00 0.09 H new ATOM 0 HA ASP A 103 19.572 -0.041 -7.405 1.00 0.11 H new ATOM 0 HB2 ASP A 103 18.356 1.723 -5.725 1.00 0.13 H new ATOM 0 HB3 ASP A 103 20.006 1.833 -5.145 1.00 0.13 H new ATOM 1603 N THR A 104 21.591 -1.189 -6.377 1.00 0.12 N ATOM 1604 CA THR A 104 22.865 -1.708 -5.909 1.00 0.14 C ATOM 1605 C THR A 104 23.911 -0.634 -5.975 1.00 0.16 C ATOM 1606 O THR A 104 25.013 -0.751 -5.438 1.00 0.19 O ATOM 1607 CB THR A 104 23.289 -2.889 -6.762 1.00 0.16 C ATOM 1608 OG1 THR A 104 23.944 -2.442 -7.960 1.00 0.20 O ATOM 1609 CG2 THR A 104 22.057 -3.656 -7.139 1.00 0.16 C ATOM 0 H THR A 104 21.280 -1.592 -7.261 1.00 0.12 H new ATOM 0 HA THR A 104 22.754 -2.036 -4.875 1.00 0.14 H new ATOM 0 HB THR A 104 23.984 -3.512 -6.199 1.00 0.16 H new ATOM 0 HG1 THR A 104 24.211 -3.218 -8.496 1.00 0.20 H new ATOM 0 HG21 THR A 104 22.335 -4.512 -7.754 1.00 0.16 H new ATOM 0 HG22 THR A 104 21.555 -4.005 -6.236 1.00 0.16 H new ATOM 0 HG23 THR A 104 21.383 -3.009 -7.701 1.00 0.16 H new ATOM 1617 N ASN A 105 23.524 0.416 -6.642 1.00 0.16 N ATOM 1618 CA ASN A 105 24.367 1.568 -6.825 1.00 0.20 C ATOM 1619 C ASN A 105 24.203 2.499 -5.652 1.00 0.19 C ATOM 1620 O ASN A 105 24.839 3.551 -5.556 1.00 0.26 O ATOM 1621 CB ASN A 105 23.985 2.283 -8.099 1.00 0.26 C ATOM 1622 CG ASN A 105 25.159 2.968 -8.759 1.00 0.37 C ATOM 1623 OD1 ASN A 105 25.439 4.140 -8.506 1.00 0.70 O ATOM 1624 ND2 ASN A 105 25.863 2.235 -9.600 1.00 0.90 N ATOM 0 H ASN A 105 22.606 0.499 -7.079 1.00 0.16 H new ATOM 0 HA ASN A 105 25.407 1.249 -6.893 1.00 0.20 H new ATOM 0 HB2 ASN A 105 23.549 1.567 -8.796 1.00 0.26 H new ATOM 0 HB3 ASN A 105 23.215 3.023 -7.879 1.00 0.26 H new ATOM 0 HD21 ASN A 105 26.675 2.636 -10.070 1.00 0.90 H new ATOM 0 HD22 ASN A 105 25.595 1.267 -9.781 1.00 0.90 H new ATOM 1631 N ALA A 106 23.319 2.092 -4.777 1.00 0.14 N ATOM 1632 CA ALA A 106 23.008 2.866 -3.582 1.00 0.13 C ATOM 1633 C ALA A 106 24.118 2.790 -2.571 1.00 0.14 C ATOM 1634 O ALA A 106 25.105 2.070 -2.733 1.00 0.20 O ATOM 1635 CB ALA A 106 21.699 2.428 -2.958 1.00 0.10 C ATOM 0 H ALA A 106 22.793 1.222 -4.863 1.00 0.14 H new ATOM 0 HA ALA A 106 22.904 3.904 -3.897 1.00 0.13 H new ATOM 0 HB1 ALA A 106 21.501 3.028 -2.070 1.00 0.10 H new ATOM 0 HB2 ALA A 106 20.890 2.564 -3.676 1.00 0.10 H new ATOM 0 HB3 ALA A 106 21.763 1.376 -2.679 1.00 0.10 H new ATOM 1641 N LYS A 107 23.925 3.536 -1.518 1.00 0.13 N ATOM 1642 CA LYS A 107 24.961 3.784 -0.557 1.00 0.14 C ATOM 1643 C LYS A 107 24.443 3.666 0.842 1.00 0.12 C ATOM 1644 O LYS A 107 23.904 4.624 1.371 1.00 0.12 O ATOM 1645 CB LYS A 107 25.494 5.183 -0.757 1.00 0.17 C ATOM 1646 CG LYS A 107 26.664 5.246 -1.693 1.00 0.25 C ATOM 1647 CD LYS A 107 27.841 4.484 -1.104 1.00 0.80 C ATOM 1648 CE LYS A 107 28.274 5.083 0.227 1.00 1.20 C ATOM 1649 NZ LYS A 107 29.459 4.389 0.793 1.00 1.99 N1+ ATOM 0 H LYS A 107 23.038 3.991 -1.302 1.00 0.13 H new ATOM 0 HA LYS A 107 25.747 3.043 -0.703 1.00 0.14 H new ATOM 0 HB2 LYS A 107 24.695 5.817 -1.142 1.00 0.17 H new ATOM 0 HB3 LYS A 107 25.788 5.593 0.209 1.00 0.17 H new ATOM 0 HG2 LYS A 107 26.391 4.821 -2.659 1.00 0.25 H new ATOM 0 HG3 LYS A 107 26.944 6.285 -1.870 1.00 0.25 H new ATOM 0 HD2 LYS A 107 27.567 3.438 -0.963 1.00 0.80 H new ATOM 0 HD3 LYS A 107 28.677 4.503 -1.803 1.00 0.80 H new ATOM 0 HE2 LYS A 107 28.504 6.140 0.091 1.00 1.20 H new ATOM 0 HE3 LYS A 107 27.448 5.025 0.936 1.00 1.20 H new ATOM 0 HZ1 LYS A 107 29.719 4.829 1.699 1.00 1.99 H new ATOM 0 HZ2 LYS A 107 29.233 3.386 0.948 1.00 1.99 H new ATOM 0 HZ3 LYS A 107 30.256 4.465 0.129 1.00 1.99 H new ATOM 1663 N ALA A 108 24.614 2.514 1.445 1.00 0.11 N ATOM 1664 CA ALA A 108 24.131 2.315 2.794 1.00 0.10 C ATOM 1665 C ALA A 108 24.867 3.262 3.735 1.00 0.11 C ATOM 1666 O ALA A 108 26.022 3.032 4.099 1.00 0.13 O ATOM 1667 CB ALA A 108 24.289 0.859 3.202 1.00 0.10 C ATOM 0 H ALA A 108 25.079 1.706 1.030 1.00 0.11 H new ATOM 0 HA ALA A 108 23.067 2.545 2.848 1.00 0.10 H new ATOM 0 HB1 ALA A 108 23.921 0.724 4.219 1.00 0.10 H new ATOM 0 HB2 ALA A 108 23.717 0.227 2.523 1.00 0.10 H new ATOM 0 HB3 ALA A 108 25.342 0.581 3.157 1.00 0.10 H new ATOM 1673 N LYS A 109 24.181 4.355 4.062 1.00 0.11 N ATOM 1674 CA LYS A 109 24.696 5.443 4.880 1.00 0.13 C ATOM 1675 C LYS A 109 25.408 4.982 6.146 1.00 0.15 C ATOM 1676 O LYS A 109 25.280 3.840 6.582 1.00 0.14 O ATOM 1677 CB LYS A 109 23.538 6.345 5.282 1.00 0.14 C ATOM 1678 CG LYS A 109 23.192 7.335 4.204 1.00 0.15 C ATOM 1679 CD LYS A 109 22.100 8.298 4.625 1.00 0.17 C ATOM 1680 CE LYS A 109 20.751 7.617 4.634 1.00 0.16 C ATOM 1681 NZ LYS A 109 19.656 8.551 4.995 1.00 0.26 N1+ ATOM 0 H LYS A 109 23.221 4.510 3.754 1.00 0.11 H new ATOM 0 HA LYS A 109 25.435 5.965 4.272 1.00 0.13 H new ATOM 0 HB2 LYS A 109 22.664 5.734 5.507 1.00 0.14 H new ATOM 0 HB3 LYS A 109 23.796 6.880 6.196 1.00 0.14 H new ATOM 0 HG2 LYS A 109 24.085 7.899 3.934 1.00 0.15 H new ATOM 0 HG3 LYS A 109 22.873 6.797 3.311 1.00 0.15 H new ATOM 0 HD2 LYS A 109 22.320 8.691 5.618 1.00 0.17 H new ATOM 0 HD3 LYS A 109 22.078 9.148 3.943 1.00 0.17 H new ATOM 0 HE2 LYS A 109 20.554 7.191 3.650 1.00 0.16 H new ATOM 0 HE3 LYS A 109 20.768 6.789 5.342 1.00 0.16 H new ATOM 0 HZ1 LYS A 109 18.818 8.008 5.286 1.00 0.26 H new ATOM 0 HZ2 LYS A 109 19.964 9.160 5.780 1.00 0.26 H new ATOM 0 HZ3 LYS A 109 19.418 9.141 4.172 1.00 0.26 H new ATOM 1695 N SER A 110 26.108 5.924 6.761 1.00 0.19 N ATOM 1696 CA SER A 110 26.751 5.714 8.050 1.00 0.22 C ATOM 1697 C SER A 110 25.712 5.642 9.151 1.00 0.23 C ATOM 1698 O SER A 110 26.028 5.476 10.328 1.00 0.26 O ATOM 1699 CB SER A 110 27.717 6.857 8.332 1.00 0.27 C ATOM 1700 OG SER A 110 28.593 7.060 7.235 1.00 0.29 O ATOM 0 H SER A 110 26.247 6.859 6.378 1.00 0.19 H new ATOM 0 HA SER A 110 27.299 4.772 8.021 1.00 0.22 H new ATOM 0 HB2 SER A 110 27.157 7.771 8.530 1.00 0.27 H new ATOM 0 HB3 SER A 110 28.296 6.637 9.229 1.00 0.27 H new ATOM 0 HG SER A 110 29.204 7.800 7.436 1.00 0.29 H new ATOM 1706 N ASP A 111 24.471 5.770 8.743 1.00 0.21 N ATOM 1707 CA ASP A 111 23.358 5.808 9.649 1.00 0.23 C ATOM 1708 C ASP A 111 22.471 4.605 9.388 1.00 0.19 C ATOM 1709 O ASP A 111 21.623 4.254 10.210 1.00 0.21 O ATOM 1710 CB ASP A 111 22.589 7.108 9.445 1.00 0.28 C ATOM 1711 CG ASP A 111 21.510 7.336 10.484 1.00 0.77 C ATOM 1712 OD1 ASP A 111 20.324 7.091 10.180 1.00 1.51 O ATOM 1713 OD2 ASP A 111 21.841 7.732 11.621 1.00 0.70 O1- ATOM 0 H ASP A 111 24.208 5.851 7.761 1.00 0.21 H new ATOM 0 HA ASP A 111 23.704 5.771 10.682 1.00 0.23 H new ATOM 0 HB2 ASP A 111 23.289 7.943 9.469 1.00 0.28 H new ATOM 0 HB3 ASP A 111 22.134 7.101 8.454 1.00 0.28 H new ATOM 1718 N ALA A 112 22.679 3.984 8.217 1.00 0.14 N ATOM 1719 CA ALA A 112 21.978 2.768 7.846 1.00 0.11 C ATOM 1720 C ALA A 112 21.976 1.742 8.958 1.00 0.12 C ATOM 1721 O ALA A 112 23.009 1.215 9.378 1.00 0.15 O ATOM 1722 CB ALA A 112 22.576 2.155 6.595 1.00 0.10 C ATOM 0 H ALA A 112 23.336 4.317 7.511 1.00 0.14 H new ATOM 0 HA ALA A 112 20.945 3.057 7.651 1.00 0.11 H new ATOM 0 HB1 ALA A 112 22.032 1.246 6.340 1.00 0.10 H new ATOM 0 HB2 ALA A 112 22.503 2.865 5.771 1.00 0.10 H new ATOM 0 HB3 ALA A 112 23.624 1.913 6.773 1.00 0.10 H new ATOM 1728 N LYS A 113 20.782 1.488 9.403 1.00 0.11 N ATOM 1729 CA LYS A 113 20.486 0.531 10.425 1.00 0.13 C ATOM 1730 C LYS A 113 19.282 -0.268 9.985 1.00 0.12 C ATOM 1731 O LYS A 113 18.145 0.200 10.054 1.00 0.13 O ATOM 1732 CB LYS A 113 20.184 1.256 11.712 1.00 0.15 C ATOM 1733 CG LYS A 113 20.816 0.607 12.927 1.00 0.24 C ATOM 1734 CD LYS A 113 20.479 1.332 14.225 1.00 0.34 C ATOM 1735 CE LYS A 113 19.008 1.196 14.605 1.00 1.46 C ATOM 1736 NZ LYS A 113 18.147 2.218 13.946 1.00 2.22 N1+ ATOM 0 H LYS A 113 19.952 1.963 9.048 1.00 0.11 H new ATOM 0 HA LYS A 113 21.334 -0.135 10.588 1.00 0.13 H new ATOM 0 HB2 LYS A 113 20.537 2.284 11.633 1.00 0.15 H new ATOM 0 HB3 LYS A 113 19.104 1.299 11.852 1.00 0.15 H new ATOM 0 HG2 LYS A 113 20.481 -0.428 12.996 1.00 0.24 H new ATOM 0 HG3 LYS A 113 21.898 0.584 12.799 1.00 0.24 H new ATOM 0 HD2 LYS A 113 21.097 0.935 15.030 1.00 0.34 H new ATOM 0 HD3 LYS A 113 20.728 2.388 14.123 1.00 0.34 H new ATOM 0 HE2 LYS A 113 18.657 0.201 14.332 1.00 1.46 H new ATOM 0 HE3 LYS A 113 18.907 1.284 15.687 1.00 1.46 H new ATOM 0 HZ1 LYS A 113 17.571 2.702 14.664 1.00 2.22 H new ATOM 0 HZ2 LYS A 113 18.746 2.913 13.456 1.00 2.22 H new ATOM 0 HZ3 LYS A 113 17.522 1.753 13.257 1.00 2.22 H new ATOM 1750 N PHE A 114 19.539 -1.460 9.517 1.00 0.11 N ATOM 1751 CA PHE A 114 18.528 -2.229 8.830 1.00 0.10 C ATOM 1752 C PHE A 114 17.689 -3.093 9.738 1.00 0.12 C ATOM 1753 O PHE A 114 18.097 -3.501 10.827 1.00 0.15 O ATOM 1754 CB PHE A 114 19.166 -3.080 7.762 1.00 0.08 C ATOM 1755 CG PHE A 114 19.649 -2.262 6.627 1.00 0.07 C ATOM 1756 CD1 PHE A 114 20.912 -1.710 6.652 1.00 0.07 C ATOM 1757 CD2 PHE A 114 18.834 -2.037 5.539 1.00 0.05 C ATOM 1758 CE1 PHE A 114 21.352 -0.944 5.605 1.00 0.07 C ATOM 1759 CE2 PHE A 114 19.267 -1.277 4.492 1.00 0.05 C ATOM 1760 CZ PHE A 114 20.528 -0.728 4.521 1.00 0.06 C ATOM 0 H PHE A 114 20.444 -1.924 9.598 1.00 0.11 H new ATOM 0 HA PHE A 114 17.847 -1.503 8.387 1.00 0.10 H new ATOM 0 HB2 PHE A 114 20.000 -3.637 8.190 1.00 0.08 H new ATOM 0 HB3 PHE A 114 18.444 -3.813 7.401 1.00 0.08 H new ATOM 0 HD1 PHE A 114 21.557 -1.882 7.501 1.00 0.07 H new ATOM 0 HD2 PHE A 114 17.843 -2.466 5.515 1.00 0.05 H new ATOM 0 HE1 PHE A 114 22.341 -0.511 5.629 1.00 0.07 H new ATOM 0 HE2 PHE A 114 18.622 -1.107 3.643 1.00 0.05 H new ATOM 0 HZ PHE A 114 20.873 -0.127 3.693 1.00 0.06 H new ATOM 1770 N THR A 115 16.503 -3.346 9.243 1.00 0.12 N ATOM 1771 CA THR A 115 15.541 -4.211 9.857 1.00 0.13 C ATOM 1772 C THR A 115 15.109 -5.229 8.831 1.00 0.13 C ATOM 1773 O THR A 115 14.881 -4.892 7.667 1.00 0.13 O ATOM 1774 CB THR A 115 14.335 -3.404 10.366 1.00 0.15 C ATOM 1775 OG1 THR A 115 14.049 -2.348 9.440 1.00 0.15 O ATOM 1776 CG2 THR A 115 14.609 -2.822 11.743 1.00 0.20 C ATOM 0 H THR A 115 16.174 -2.937 8.368 1.00 0.12 H new ATOM 0 HA THR A 115 15.982 -4.713 10.718 1.00 0.13 H new ATOM 0 HB THR A 115 13.477 -4.071 10.446 1.00 0.15 H new ATOM 0 HG1 THR A 115 14.074 -1.487 9.908 1.00 0.15 H new ATOM 0 HG21 THR A 115 13.740 -2.256 12.078 1.00 0.20 H new ATOM 0 HG22 THR A 115 14.810 -3.630 12.446 1.00 0.20 H new ATOM 0 HG23 THR A 115 15.475 -2.161 11.693 1.00 0.20 H new ATOM 1784 N ASP A 116 15.072 -6.473 9.247 1.00 0.16 N ATOM 1785 CA ASP A 116 14.641 -7.564 8.397 1.00 0.18 C ATOM 1786 C ASP A 116 13.150 -7.476 8.197 1.00 0.17 C ATOM 1787 O ASP A 116 12.373 -8.294 8.689 1.00 0.23 O ATOM 1788 CB ASP A 116 15.033 -8.888 9.032 1.00 0.24 C ATOM 1789 CG ASP A 116 16.519 -9.157 8.952 1.00 0.80 C ATOM 1790 OD1 ASP A 116 17.265 -8.675 9.830 1.00 1.36 O ATOM 1791 OD2 ASP A 116 16.956 -9.863 8.021 1.00 0.88 O1- ATOM 0 H ASP A 116 15.341 -6.761 10.188 1.00 0.16 H new ATOM 0 HA ASP A 116 15.126 -7.497 7.423 1.00 0.18 H new ATOM 0 HB2 ASP A 116 14.723 -8.891 10.077 1.00 0.24 H new ATOM 0 HB3 ASP A 116 14.495 -9.697 8.538 1.00 0.24 H new ATOM 1796 N ILE A 117 12.778 -6.451 7.475 1.00 0.14 N ATOM 1797 CA ILE A 117 11.403 -6.073 7.307 1.00 0.13 C ATOM 1798 C ILE A 117 10.646 -7.027 6.433 1.00 0.15 C ATOM 1799 O ILE A 117 11.000 -7.266 5.280 1.00 0.18 O ATOM 1800 CB ILE A 117 11.283 -4.660 6.745 1.00 0.12 C ATOM 1801 CG1 ILE A 117 11.827 -3.695 7.776 1.00 0.12 C ATOM 1802 CG2 ILE A 117 9.834 -4.331 6.393 1.00 0.12 C ATOM 1803 CD1 ILE A 117 11.532 -2.245 7.476 1.00 0.12 C ATOM 0 H ILE A 117 13.434 -5.847 6.980 1.00 0.14 H new ATOM 0 HA ILE A 117 10.957 -6.105 8.301 1.00 0.13 H new ATOM 0 HB ILE A 117 11.858 -4.578 5.823 1.00 0.12 H new ATOM 0 HG12 ILE A 117 11.408 -3.946 8.750 1.00 0.12 H new ATOM 0 HG13 ILE A 117 12.906 -3.828 7.849 1.00 0.12 H new ATOM 0 HG21 ILE A 117 9.777 -3.318 5.995 1.00 0.12 H new ATOM 0 HG22 ILE A 117 9.472 -5.036 5.644 1.00 0.12 H new ATOM 0 HG23 ILE A 117 9.217 -4.404 7.288 1.00 0.12 H new ATOM 0 HD11 ILE A 117 11.955 -1.618 8.261 1.00 0.12 H new ATOM 0 HD12 ILE A 117 11.975 -1.974 6.517 1.00 0.12 H new ATOM 0 HD13 ILE A 117 10.453 -2.095 7.433 1.00 0.12 H new ATOM 1815 N LYS A 118 9.621 -7.595 7.012 1.00 0.14 N ATOM 1816 CA LYS A 118 8.655 -8.325 6.247 1.00 0.16 C ATOM 1817 C LYS A 118 7.364 -7.579 6.182 1.00 0.14 C ATOM 1818 O LYS A 118 6.610 -7.474 7.151 1.00 0.22 O ATOM 1819 CB LYS A 118 8.437 -9.710 6.799 1.00 0.23 C ATOM 1820 CG LYS A 118 9.678 -10.534 6.697 1.00 0.30 C ATOM 1821 CD LYS A 118 9.912 -11.053 5.286 1.00 0.38 C ATOM 1822 CE LYS A 118 10.947 -12.163 5.258 1.00 1.10 C ATOM 1823 NZ LYS A 118 10.509 -13.358 6.028 1.00 1.87 N1+ ATOM 0 H LYS A 118 9.437 -7.564 8.015 1.00 0.14 H new ATOM 0 HA LYS A 118 9.050 -8.432 5.237 1.00 0.16 H new ATOM 0 HB2 LYS A 118 8.126 -9.644 7.842 1.00 0.23 H new ATOM 0 HB3 LYS A 118 7.628 -10.198 6.255 1.00 0.23 H new ATOM 0 HG2 LYS A 118 10.535 -9.937 7.009 1.00 0.30 H new ATOM 0 HG3 LYS A 118 9.610 -11.377 7.385 1.00 0.30 H new ATOM 0 HD2 LYS A 118 8.973 -11.421 4.874 1.00 0.38 H new ATOM 0 HD3 LYS A 118 10.241 -10.233 4.647 1.00 0.38 H new ATOM 0 HE2 LYS A 118 11.142 -12.450 4.225 1.00 1.10 H new ATOM 0 HE3 LYS A 118 11.886 -11.792 5.669 1.00 1.10 H new ATOM 0 HZ1 LYS A 118 11.065 -14.185 5.731 1.00 1.87 H new ATOM 0 HZ2 LYS A 118 10.655 -13.189 7.044 1.00 1.87 H new ATOM 0 HZ3 LYS A 118 9.500 -13.536 5.848 1.00 1.87 H new ATOM 1837 N THR A 119 7.144 -7.060 5.019 1.00 0.10 N ATOM 1838 CA THR A 119 5.932 -6.380 4.690 1.00 0.09 C ATOM 1839 C THR A 119 4.855 -7.398 4.463 1.00 0.12 C ATOM 1840 O THR A 119 3.660 -7.106 4.538 1.00 0.16 O ATOM 1841 CB THR A 119 6.145 -5.608 3.400 1.00 0.07 C ATOM 1842 OG1 THR A 119 6.375 -6.520 2.323 1.00 0.08 O ATOM 1843 CG2 THR A 119 7.335 -4.717 3.540 1.00 0.06 C ATOM 0 H THR A 119 7.816 -7.097 4.253 1.00 0.10 H new ATOM 0 HA THR A 119 5.649 -5.703 5.496 1.00 0.09 H new ATOM 0 HB THR A 119 5.257 -5.011 3.193 1.00 0.07 H new ATOM 0 HG1 THR A 119 7.238 -6.966 2.451 1.00 0.08 H new ATOM 0 HG21 THR A 119 7.486 -4.164 2.613 1.00 0.06 H new ATOM 0 HG22 THR A 119 7.170 -4.016 4.358 1.00 0.06 H new ATOM 0 HG23 THR A 119 8.218 -5.320 3.751 1.00 0.06 H new ATOM 1851 N GLY A 120 5.304 -8.610 4.187 1.00 0.13 N ATOM 1852 CA GLY A 120 4.400 -9.619 3.744 1.00 0.14 C ATOM 1853 C GLY A 120 4.463 -9.780 2.242 1.00 0.13 C ATOM 1854 O GLY A 120 3.997 -10.780 1.694 1.00 0.18 O ATOM 0 H GLY A 120 6.278 -8.902 4.265 1.00 0.13 H new ATOM 0 HA2 GLY A 120 4.642 -10.566 4.226 1.00 0.14 H new ATOM 0 HA3 GLY A 120 3.385 -9.360 4.043 1.00 0.14 H new ATOM 1858 N ASN A 121 5.045 -8.789 1.570 1.00 0.10 N ATOM 1859 CA ASN A 121 5.240 -8.852 0.133 1.00 0.10 C ATOM 1860 C ASN A 121 6.584 -9.473 -0.163 1.00 0.16 C ATOM 1861 O ASN A 121 7.567 -8.770 -0.292 1.00 0.30 O ATOM 1862 CB ASN A 121 5.171 -7.453 -0.484 1.00 0.11 C ATOM 1863 CG ASN A 121 5.303 -7.460 -1.988 1.00 0.16 C ATOM 1864 OD1 ASN A 121 5.150 -8.492 -2.644 1.00 0.45 O ATOM 1865 ND2 ASN A 121 5.555 -6.290 -2.545 1.00 0.13 N ATOM 0 H ASN A 121 5.389 -7.932 2.004 1.00 0.10 H new ATOM 0 HA ASN A 121 4.448 -9.461 -0.303 1.00 0.10 H new ATOM 0 HB2 ASN A 121 4.223 -6.989 -0.211 1.00 0.11 H new ATOM 0 HB3 ASN A 121 5.963 -6.836 -0.059 1.00 0.11 H new ATOM 0 HD21 ASN A 121 5.630 -6.214 -3.559 1.00 0.13 H new ATOM 0 HD22 ASN A 121 5.674 -5.462 -1.961 1.00 0.13 H new ATOM 1872 N THR A 122 6.615 -10.792 -0.242 1.00 0.15 N ATOM 1873 CA THR A 122 7.852 -11.552 -0.294 1.00 0.16 C ATOM 1874 C THR A 122 8.881 -10.976 -1.236 1.00 0.12 C ATOM 1875 O THR A 122 9.968 -10.648 -0.807 1.00 0.11 O ATOM 1876 CB THR A 122 7.583 -12.983 -0.710 1.00 0.20 C ATOM 1877 OG1 THR A 122 6.581 -13.567 0.137 1.00 0.26 O ATOM 1878 CG2 THR A 122 8.863 -13.789 -0.652 1.00 0.19 C ATOM 0 H THR A 122 5.775 -11.370 -0.272 1.00 0.15 H new ATOM 0 HA THR A 122 8.259 -11.505 0.716 1.00 0.16 H new ATOM 0 HB THR A 122 7.213 -12.990 -1.735 1.00 0.20 H new ATOM 0 HG1 THR A 122 6.414 -14.491 -0.143 1.00 0.26 H new ATOM 0 HG21 THR A 122 8.660 -14.817 -0.953 1.00 0.19 H new ATOM 0 HG22 THR A 122 9.599 -13.352 -1.327 1.00 0.19 H new ATOM 0 HG23 THR A 122 9.253 -13.779 0.366 1.00 0.19 H new ATOM 1886 N GLU A 123 8.544 -10.867 -2.507 1.00 0.14 N ATOM 1887 CA GLU A 123 9.469 -10.360 -3.498 1.00 0.14 C ATOM 1888 C GLU A 123 10.003 -9.016 -3.075 1.00 0.11 C ATOM 1889 O GLU A 123 11.175 -8.728 -3.258 1.00 0.15 O ATOM 1890 CB GLU A 123 8.773 -10.235 -4.836 1.00 0.21 C ATOM 1891 CG GLU A 123 7.927 -11.439 -5.176 1.00 0.30 C ATOM 1892 CD GLU A 123 7.886 -11.707 -6.665 1.00 1.16 C ATOM 1893 OE1 GLU A 123 8.961 -11.706 -7.300 1.00 1.66 O ATOM 1894 OE2 GLU A 123 6.787 -11.926 -7.209 1.00 1.46 O1- ATOM 0 H GLU A 123 7.629 -11.125 -2.878 1.00 0.14 H new ATOM 0 HA GLU A 123 10.301 -11.058 -3.589 1.00 0.14 H new ATOM 0 HB2 GLU A 123 8.143 -9.345 -4.830 1.00 0.21 H new ATOM 0 HB3 GLU A 123 9.521 -10.091 -5.616 1.00 0.21 H new ATOM 0 HG2 GLU A 123 8.322 -12.315 -4.662 1.00 0.30 H new ATOM 0 HG3 GLU A 123 6.913 -11.284 -4.808 1.00 0.30 H new ATOM 1901 N LEU A 124 9.145 -8.226 -2.458 1.00 0.09 N ATOM 1902 CA LEU A 124 9.543 -6.949 -1.928 1.00 0.07 C ATOM 1903 C LEU A 124 10.444 -7.170 -0.752 1.00 0.08 C ATOM 1904 O LEU A 124 11.474 -6.549 -0.635 1.00 0.08 O ATOM 1905 CB LEU A 124 8.346 -6.174 -1.448 1.00 0.07 C ATOM 1906 CG LEU A 124 8.691 -5.056 -0.497 1.00 0.05 C ATOM 1907 CD1 LEU A 124 9.430 -3.981 -1.231 1.00 0.04 C ATOM 1908 CD2 LEU A 124 7.453 -4.526 0.155 1.00 0.05 C ATOM 0 H LEU A 124 8.161 -8.455 -2.314 1.00 0.09 H new ATOM 0 HA LEU A 124 10.048 -6.391 -2.717 1.00 0.07 H new ATOM 0 HB2 LEU A 124 7.824 -5.758 -2.310 1.00 0.07 H new ATOM 0 HB3 LEU A 124 7.655 -6.858 -0.956 1.00 0.07 H new ATOM 0 HG LEU A 124 9.339 -5.437 0.292 1.00 0.05 H new ATOM 0 HD11 LEU A 124 9.678 -3.174 -0.541 1.00 0.04 H new ATOM 0 HD12 LEU A 124 10.347 -4.393 -1.653 1.00 0.04 H new ATOM 0 HD13 LEU A 124 8.804 -3.592 -2.034 1.00 0.04 H new ATOM 0 HD21 LEU A 124 7.719 -3.720 0.839 1.00 0.05 H new ATOM 0 HD22 LEU A 124 6.774 -4.146 -0.608 1.00 0.05 H new ATOM 0 HD23 LEU A 124 6.963 -5.326 0.710 1.00 0.05 H new ATOM 1920 N ASP A 125 10.026 -8.077 0.107 1.00 0.09 N ATOM 1921 CA ASP A 125 10.758 -8.435 1.294 1.00 0.12 C ATOM 1922 C ASP A 125 12.151 -8.881 0.902 1.00 0.12 C ATOM 1923 O ASP A 125 13.123 -8.676 1.626 1.00 0.19 O ATOM 1924 CB ASP A 125 9.995 -9.545 2.031 1.00 0.21 C ATOM 1925 CG ASP A 125 8.756 -9.027 2.743 1.00 0.97 C ATOM 1926 OD1 ASP A 125 7.871 -9.837 3.089 1.00 1.49 O ATOM 1927 OD2 ASP A 125 8.661 -7.802 2.967 1.00 1.21 O1- ATOM 0 H ASP A 125 9.153 -8.592 -0.006 1.00 0.09 H new ATOM 0 HA ASP A 125 10.853 -7.581 1.964 1.00 0.12 H new ATOM 0 HB2 ASP A 125 9.704 -10.316 1.318 1.00 0.21 H new ATOM 0 HB3 ASP A 125 10.657 -10.016 2.758 1.00 0.21 H new ATOM 1932 N LYS A 126 12.226 -9.476 -0.273 1.00 0.10 N ATOM 1933 CA LYS A 126 13.479 -9.876 -0.864 1.00 0.10 C ATOM 1934 C LYS A 126 14.219 -8.715 -1.503 1.00 0.11 C ATOM 1935 O LYS A 126 15.433 -8.773 -1.652 1.00 0.17 O ATOM 1936 CB LYS A 126 13.214 -10.969 -1.897 1.00 0.11 C ATOM 1937 CG LYS A 126 12.311 -12.070 -1.385 1.00 0.13 C ATOM 1938 CD LYS A 126 12.326 -13.294 -2.289 1.00 0.18 C ATOM 1939 CE LYS A 126 13.380 -14.313 -1.870 1.00 0.62 C ATOM 1940 NZ LYS A 126 14.772 -13.802 -2.016 1.00 1.29 N1+ ATOM 0 H LYS A 126 11.410 -9.695 -0.845 1.00 0.10 H new ATOM 0 HA LYS A 126 14.121 -10.254 -0.068 1.00 0.10 H new ATOM 0 HB2 LYS A 126 12.763 -10.521 -2.782 1.00 0.11 H new ATOM 0 HB3 LYS A 126 14.164 -11.403 -2.208 1.00 0.11 H new ATOM 0 HG2 LYS A 126 12.625 -12.358 -0.382 1.00 0.13 H new ATOM 0 HG3 LYS A 126 11.292 -11.693 -1.304 1.00 0.13 H new ATOM 0 HD2 LYS A 126 11.343 -13.765 -2.275 1.00 0.18 H new ATOM 0 HD3 LYS A 126 12.515 -12.982 -3.316 1.00 0.18 H new ATOM 0 HE2 LYS A 126 13.210 -14.598 -0.832 1.00 0.62 H new ATOM 0 HE3 LYS A 126 13.265 -15.215 -2.471 1.00 0.62 H new ATOM 0 HZ1 LYS A 126 15.440 -14.599 -1.983 1.00 1.29 H new ATOM 0 HZ2 LYS A 126 14.867 -13.309 -2.927 1.00 1.29 H new ATOM 0 HZ3 LYS A 126 14.982 -13.141 -1.241 1.00 1.29 H new ATOM 1954 N VAL A 127 13.519 -7.657 -1.859 1.00 0.08 N ATOM 1955 CA VAL A 127 14.172 -6.521 -2.462 1.00 0.07 C ATOM 1956 C VAL A 127 14.557 -5.544 -1.370 1.00 0.06 C ATOM 1957 O VAL A 127 15.544 -4.821 -1.471 1.00 0.06 O ATOM 1958 CB VAL A 127 13.293 -5.815 -3.499 1.00 0.07 C ATOM 1959 CG1 VAL A 127 14.068 -4.697 -4.157 1.00 0.07 C ATOM 1960 CG2 VAL A 127 12.801 -6.791 -4.548 1.00 0.09 C ATOM 0 H VAL A 127 12.510 -7.563 -1.742 1.00 0.08 H new ATOM 0 HA VAL A 127 15.054 -6.884 -2.989 1.00 0.07 H new ATOM 0 HB VAL A 127 12.426 -5.399 -2.986 1.00 0.07 H new ATOM 0 HG11 VAL A 127 13.436 -4.200 -4.893 1.00 0.07 H new ATOM 0 HG12 VAL A 127 14.380 -3.976 -3.401 1.00 0.07 H new ATOM 0 HG13 VAL A 127 14.948 -5.107 -4.652 1.00 0.07 H new ATOM 0 HG21 VAL A 127 12.179 -6.264 -5.272 1.00 0.09 H new ATOM 0 HG22 VAL A 127 13.654 -7.237 -5.059 1.00 0.09 H new ATOM 0 HG23 VAL A 127 12.215 -7.575 -4.069 1.00 0.09 H new ATOM 1970 N LEU A 128 13.767 -5.561 -0.314 1.00 0.06 N ATOM 1971 CA LEU A 128 14.072 -4.834 0.897 1.00 0.05 C ATOM 1972 C LEU A 128 15.440 -5.278 1.335 1.00 0.06 C ATOM 1973 O LEU A 128 16.348 -4.500 1.606 1.00 0.06 O ATOM 1974 CB LEU A 128 13.091 -5.227 1.984 1.00 0.06 C ATOM 1975 CG LEU A 128 11.641 -4.935 1.681 1.00 0.06 C ATOM 1976 CD1 LEU A 128 10.780 -5.245 2.889 1.00 0.07 C ATOM 1977 CD2 LEU A 128 11.476 -3.491 1.255 1.00 0.06 C ATOM 0 H LEU A 128 12.892 -6.083 -0.275 1.00 0.06 H new ATOM 0 HA LEU A 128 14.019 -3.759 0.724 1.00 0.05 H new ATOM 0 HB2 LEU A 128 13.197 -6.294 2.177 1.00 0.06 H new ATOM 0 HB3 LEU A 128 13.365 -4.708 2.903 1.00 0.06 H new ATOM 0 HG LEU A 128 11.316 -5.572 0.859 1.00 0.06 H new ATOM 0 HD11 LEU A 128 9.737 -5.030 2.657 1.00 0.07 H new ATOM 0 HD12 LEU A 128 10.884 -6.298 3.149 1.00 0.07 H new ATOM 0 HD13 LEU A 128 11.099 -4.630 3.731 1.00 0.07 H new ATOM 0 HD21 LEU A 128 10.426 -3.293 1.039 1.00 0.06 H new ATOM 0 HD22 LEU A 128 11.812 -2.834 2.058 1.00 0.06 H new ATOM 0 HD23 LEU A 128 12.071 -3.305 0.361 1.00 0.06 H new ATOM 1989 N ASP A 129 15.525 -6.589 1.327 1.00 0.06 N ATOM 1990 CA ASP A 129 16.696 -7.354 1.713 1.00 0.07 C ATOM 1991 C ASP A 129 17.875 -7.028 0.845 1.00 0.07 C ATOM 1992 O ASP A 129 18.998 -6.876 1.305 1.00 0.07 O ATOM 1993 CB ASP A 129 16.365 -8.794 1.462 1.00 0.10 C ATOM 1994 CG ASP A 129 16.812 -9.728 2.570 1.00 0.17 C ATOM 1995 OD1 ASP A 129 17.486 -10.739 2.277 1.00 0.37 O ATOM 1996 OD2 ASP A 129 16.506 -9.448 3.747 1.00 0.35 O1- ATOM 0 H ASP A 129 14.746 -7.181 1.039 1.00 0.06 H new ATOM 0 HA ASP A 129 16.944 -7.132 2.751 1.00 0.07 H new ATOM 0 HB2 ASP A 129 15.287 -8.892 1.330 1.00 0.10 H new ATOM 0 HB3 ASP A 129 16.830 -9.106 0.527 1.00 0.10 H new ATOM 2001 N LYS A 130 17.570 -6.994 -0.427 1.00 0.07 N ATOM 2002 CA LYS A 130 18.489 -6.652 -1.481 1.00 0.07 C ATOM 2003 C LYS A 130 19.268 -5.431 -1.104 1.00 0.06 C ATOM 2004 O LYS A 130 20.484 -5.377 -1.232 1.00 0.07 O ATOM 2005 CB LYS A 130 17.621 -6.398 -2.686 1.00 0.08 C ATOM 2006 CG LYS A 130 17.696 -7.437 -3.779 1.00 0.12 C ATOM 2007 CD LYS A 130 17.903 -8.813 -3.212 1.00 0.15 C ATOM 2008 CE LYS A 130 17.483 -9.903 -4.188 1.00 1.00 C ATOM 2009 NZ LYS A 130 18.320 -9.911 -5.413 1.00 1.66 N1+ ATOM 0 H LYS A 130 16.635 -7.213 -0.770 1.00 0.07 H new ATOM 0 HA LYS A 130 19.219 -7.438 -1.675 1.00 0.07 H new ATOM 0 HB2 LYS A 130 16.585 -6.320 -2.355 1.00 0.08 H new ATOM 0 HB3 LYS A 130 17.894 -5.431 -3.110 1.00 0.08 H new ATOM 0 HG2 LYS A 130 16.777 -7.418 -4.366 1.00 0.12 H new ATOM 0 HG3 LYS A 130 18.513 -7.195 -4.458 1.00 0.12 H new ATOM 0 HD2 LYS A 130 18.954 -8.944 -2.953 1.00 0.15 H new ATOM 0 HD3 LYS A 130 17.332 -8.914 -2.289 1.00 0.15 H new ATOM 0 HE2 LYS A 130 17.551 -10.874 -3.697 1.00 1.00 H new ATOM 0 HE3 LYS A 130 16.439 -9.758 -4.464 1.00 1.00 H new ATOM 0 HZ1 LYS A 130 18.020 -10.690 -6.033 1.00 1.66 H new ATOM 0 HZ2 LYS A 130 18.209 -9.007 -5.915 1.00 1.66 H new ATOM 0 HZ3 LYS A 130 19.318 -10.042 -5.151 1.00 1.66 H new ATOM 2023 N ALA A 131 18.548 -4.489 -0.577 1.00 0.06 N ATOM 2024 CA ALA A 131 19.131 -3.238 -0.165 1.00 0.05 C ATOM 2025 C ALA A 131 19.999 -3.455 1.040 1.00 0.05 C ATOM 2026 O ALA A 131 21.149 -3.055 1.076 1.00 0.05 O ATOM 2027 CB ALA A 131 18.054 -2.252 0.169 1.00 0.04 C ATOM 0 H ALA A 131 17.543 -4.560 -0.418 1.00 0.06 H new ATOM 0 HA ALA A 131 19.734 -2.845 -0.983 1.00 0.05 H new ATOM 0 HB1 ALA A 131 18.506 -1.310 0.479 1.00 0.04 H new ATOM 0 HB2 ALA A 131 17.430 -2.083 -0.709 1.00 0.04 H new ATOM 0 HB3 ALA A 131 17.440 -2.644 0.980 1.00 0.04 H new ATOM 2033 N ILE A 132 19.432 -4.097 2.031 1.00 0.05 N ATOM 2034 CA ILE A 132 20.160 -4.462 3.224 1.00 0.06 C ATOM 2035 C ILE A 132 21.417 -5.229 2.887 1.00 0.08 C ATOM 2036 O ILE A 132 22.365 -5.276 3.667 1.00 0.09 O ATOM 2037 CB ILE A 132 19.290 -5.330 4.116 1.00 0.07 C ATOM 2038 CG1 ILE A 132 17.874 -4.775 4.057 1.00 0.06 C ATOM 2039 CG2 ILE A 132 19.828 -5.367 5.538 1.00 0.08 C ATOM 2040 CD1 ILE A 132 16.954 -5.188 5.179 1.00 0.07 C ATOM 0 H ILE A 132 18.453 -4.382 2.035 1.00 0.05 H new ATOM 0 HA ILE A 132 20.433 -3.541 3.738 1.00 0.06 H new ATOM 0 HB ILE A 132 19.294 -6.362 3.766 1.00 0.07 H new ATOM 0 HG12 ILE A 132 17.932 -3.687 4.043 1.00 0.06 H new ATOM 0 HG13 ILE A 132 17.424 -5.082 3.113 1.00 0.06 H new ATOM 0 HG21 ILE A 132 19.185 -5.996 6.154 1.00 0.08 H new ATOM 0 HG22 ILE A 132 20.839 -5.775 5.534 1.00 0.08 H new ATOM 0 HG23 ILE A 132 19.846 -4.357 5.947 1.00 0.08 H new ATOM 0 HD11 ILE A 132 15.974 -4.733 5.032 1.00 0.07 H new ATOM 0 HD12 ILE A 132 16.853 -6.273 5.186 1.00 0.07 H new ATOM 0 HD13 ILE A 132 17.369 -4.856 6.131 1.00 0.07 H new ATOM 2052 N SER A 133 21.418 -5.819 1.712 1.00 0.08 N ATOM 2053 CA SER A 133 22.545 -6.593 1.277 1.00 0.10 C ATOM 2054 C SER A 133 23.645 -5.662 0.766 1.00 0.08 C ATOM 2055 O SER A 133 24.817 -6.033 0.666 1.00 0.11 O ATOM 2056 CB SER A 133 22.092 -7.603 0.230 1.00 0.13 C ATOM 2057 OG SER A 133 23.111 -7.908 -0.709 1.00 1.33 O ATOM 0 H SER A 133 20.648 -5.774 1.045 1.00 0.08 H new ATOM 0 HA SER A 133 22.966 -7.156 2.110 1.00 0.10 H new ATOM 0 HB2 SER A 133 21.775 -8.520 0.728 1.00 0.13 H new ATOM 0 HB3 SER A 133 21.223 -7.210 -0.297 1.00 0.13 H new ATOM 0 HG SER A 133 22.773 -8.560 -1.358 1.00 1.33 H new ATOM 2063 N LEU A 134 23.238 -4.438 0.466 1.00 0.08 N ATOM 2064 CA LEU A 134 24.148 -3.349 0.164 1.00 0.08 C ATOM 2065 C LEU A 134 24.695 -2.781 1.466 1.00 0.08 C ATOM 2066 O LEU A 134 25.792 -2.222 1.499 1.00 0.10 O ATOM 2067 CB LEU A 134 23.422 -2.243 -0.594 1.00 0.07 C ATOM 2068 CG LEU A 134 23.222 -2.403 -2.094 1.00 0.08 C ATOM 2069 CD1 LEU A 134 22.596 -3.726 -2.462 1.00 0.08 C ATOM 2070 CD2 LEU A 134 22.370 -1.257 -2.573 1.00 0.08 C ATOM 0 H LEU A 134 22.254 -4.172 0.426 1.00 0.08 H new ATOM 0 HA LEU A 134 24.961 -3.729 -0.455 1.00 0.08 H new ATOM 0 HB2 LEU A 134 22.439 -2.120 -0.140 1.00 0.07 H new ATOM 0 HB3 LEU A 134 23.968 -1.314 -0.429 1.00 0.07 H new ATOM 0 HG LEU A 134 24.197 -2.391 -2.581 1.00 0.08 H new ATOM 0 HD11 LEU A 134 22.478 -3.784 -3.544 1.00 0.08 H new ATOM 0 HD12 LEU A 134 23.238 -4.539 -2.123 1.00 0.08 H new ATOM 0 HD13 LEU A 134 21.620 -3.812 -1.985 1.00 0.08 H new ATOM 0 HD21 LEU A 134 22.210 -1.347 -3.648 1.00 0.08 H new ATOM 0 HD22 LEU A 134 21.408 -1.279 -2.060 1.00 0.08 H new ATOM 0 HD23 LEU A 134 22.874 -0.315 -2.358 1.00 0.08 H new ATOM 2082 N GLY A 135 23.907 -2.915 2.534 1.00 0.09 N ATOM 2083 CA GLY A 135 24.328 -2.444 3.839 1.00 0.12 C ATOM 2084 C GLY A 135 25.460 -3.268 4.420 1.00 0.27 C ATOM 2085 O GLY A 135 26.282 -2.710 5.178 1.00 1.05 O ATOM 2086 OXT GLY A 135 25.543 -4.472 4.117 1.00 1.19 O ATOM 0 H GLY A 135 22.982 -3.344 2.514 1.00 0.09 H new ATOM 0 HA2 GLY A 135 24.644 -1.404 3.761 1.00 0.12 H new ATOM 0 HA3 GLY A 135 23.478 -2.469 4.521 1.00 0.12 H new