USER MOD reduce.3.24.130724 H: found=0, std=0, add=872, rem=0, adj=35 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 38 ASN : amide:sc= -0.682 K(o=-0.67,f=-5.7!) USER MOD Set 1.2: A 42 THR OG1 : rot 180:sc= 0.00816 USER MOD Set 2.1: A 32 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 36 TYR OH : rot 180:sc= 0.498 USER MOD Set 2.3: A 77 SER OG : rot -3:sc= 0.976 USER MOD Set 2.4: A 81 GLN :FLIP amide:sc= -0.197 F(o=-0.32,f=1.3) USER MOD Single : A 29 ASN : amide:sc= -2.64! C(o=-2.6!,f=-5!) USER MOD Single : A 30 THR OG1 : rot 97:sc= 1.21 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.189 USER MOD Single : A 39 SER OG : rot 180:sc= 0.0225 USER MOD Single : A 40 ASN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 41 LYS NZ :NH3+ -157:sc= -0.242 (180deg=-0.96) USER MOD Single : A 45 LYS NZ :NH3+ -131:sc= -0.066 (180deg=-0.432) USER MOD Single : A 46 ASN : amide:sc= -5.54! C(o=-5.5!,f=-12!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 GLN :FLIP amide:sc= -0.0316 F(o=-1.3,f=-0.032) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 LYS NZ :NH3+ 153:sc= 1.23 (180deg=0.891) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS :FLIP no HE2:sc= -8.25! C(o=-10!,f=-8.3!) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ -159:sc= -0.0768 (180deg=-0.437) USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ -140:sc= -0.172 (180deg=-0.361) USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 THR OG1 : rot 100:sc= 1.24 USER MOD Single : A 83 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0102) USER MOD Single : A 86 GLN :FLIP amide:sc= -1.34 F(o=-2!,f=-1.3) USER MOD Single : A 89 ASN : amide:sc= -6.81! C(o=-6.8!,f=-12!) USER MOD Single : A 91 GLN : amide:sc= 0.21 K(o=0.21,f=-11!) USER MOD Single : A 94 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0181) 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+ -161:sc= 0.697 (180deg=0.464) USER MOD Single : A 110 SER OG : rot 180:sc= 0 USER MOD Single : A 113 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 115 THR OG1 : rot 180:sc= -0.103 USER MOD Single : A 118 LYS NZ :NH3+ -173:sc= 1.29 (180deg=1.23) USER MOD Single : A 119 THR OG1 : rot -85:sc= -0.0788! USER MOD Single : A 121 ASN : amide:sc= -4.62! C(o=-4.6!,f=-8.5!) USER MOD Single : A 122 THR OG1 : rot 180:sc= 0.00414 USER MOD Single : A 126 LYS NZ :NH3+ 168:sc= -0.0312 (180deg=-0.225) USER MOD Single : A 130 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 133 SER OG : rot 76:sc= 0.307 USER MOD ----------------------------------------------------------------- ATOM 353 N VAL A 25 -12.752 4.072 -3.035 1.00 0.22 N ATOM 354 CA VAL A 25 -12.027 2.831 -3.117 1.00 0.20 C ATOM 355 C VAL A 25 -11.252 2.667 -4.409 1.00 0.22 C ATOM 356 O VAL A 25 -10.133 2.181 -4.396 1.00 0.23 O ATOM 357 CB VAL A 25 -12.908 1.592 -2.872 1.00 0.30 C ATOM 358 CG1 VAL A 25 -14.288 1.976 -2.465 1.00 1.01 C ATOM 359 CG2 VAL A 25 -12.888 0.607 -4.034 1.00 0.85 C ATOM 0 HA VAL A 25 -11.305 2.896 -2.303 1.00 0.20 H new ATOM 0 HB VAL A 25 -12.466 1.054 -2.033 1.00 0.30 H new ATOM 0 HG11 VAL A 25 -14.882 1.077 -2.300 1.00 1.01 H new ATOM 0 HG12 VAL A 25 -14.247 2.558 -1.544 1.00 1.01 H new ATOM 0 HG13 VAL A 25 -14.746 2.575 -3.252 1.00 1.01 H new ATOM 0 HG21 VAL A 25 -13.528 -0.244 -3.801 1.00 0.85 H new ATOM 0 HG22 VAL A 25 -13.254 1.100 -4.935 1.00 0.85 H new ATOM 0 HG23 VAL A 25 -11.868 0.260 -4.199 1.00 0.85 H new ATOM 369 N ASP A 26 -11.850 3.053 -5.518 1.00 0.25 N ATOM 370 CA ASP A 26 -11.233 2.836 -6.819 1.00 0.27 C ATOM 371 C ASP A 26 -9.912 3.586 -6.915 1.00 0.23 C ATOM 372 O ASP A 26 -8.898 3.002 -7.256 1.00 0.22 O ATOM 373 CB ASP A 26 -12.161 3.250 -7.962 1.00 0.32 C ATOM 374 CG ASP A 26 -11.551 2.981 -9.324 1.00 0.39 C ATOM 375 OD1 ASP A 26 -11.574 1.819 -9.770 1.00 0.51 O ATOM 376 OD2 ASP A 26 -11.048 3.934 -9.956 1.00 0.46 O1- ATOM 0 H ASP A 26 -12.758 3.517 -5.549 1.00 0.25 H new ATOM 0 HA ASP A 26 -11.043 1.767 -6.916 1.00 0.27 H new ATOM 0 HB2 ASP A 26 -13.104 2.710 -7.875 1.00 0.32 H new ATOM 0 HB3 ASP A 26 -12.392 4.311 -7.873 1.00 0.32 H new ATOM 381 N ASP A 27 -9.925 4.869 -6.568 1.00 0.22 N ATOM 382 CA ASP A 27 -8.711 5.686 -6.572 1.00 0.21 C ATOM 383 C ASP A 27 -7.759 5.177 -5.531 1.00 0.16 C ATOM 384 O ASP A 27 -6.549 5.194 -5.730 1.00 0.16 O ATOM 385 CB ASP A 27 -9.000 7.158 -6.280 1.00 0.24 C ATOM 386 CG ASP A 27 -9.560 7.899 -7.477 1.00 0.29 C ATOM 387 OD1 ASP A 27 -10.782 7.807 -7.718 1.00 0.42 O ATOM 388 OD2 ASP A 27 -8.784 8.583 -8.185 1.00 0.45 O1- ATOM 0 H ASP A 27 -10.765 5.369 -6.279 1.00 0.22 H new ATOM 0 HA ASP A 27 -8.279 5.612 -7.570 1.00 0.21 H new ATOM 0 HB2 ASP A 27 -9.707 7.227 -5.453 1.00 0.24 H new ATOM 0 HB3 ASP A 27 -8.081 7.646 -5.955 1.00 0.24 H new ATOM 393 N PHE A 28 -8.317 4.726 -4.414 1.00 0.13 N ATOM 394 CA PHE A 28 -7.521 4.097 -3.391 1.00 0.10 C ATOM 395 C PHE A 28 -6.762 2.970 -4.020 1.00 0.10 C ATOM 396 O PHE A 28 -5.553 3.006 -4.147 1.00 0.09 O ATOM 397 CB PHE A 28 -8.376 3.525 -2.257 1.00 0.09 C ATOM 398 CG PHE A 28 -7.572 2.706 -1.306 1.00 0.08 C ATOM 399 CD1 PHE A 28 -6.889 3.288 -0.251 1.00 0.08 C ATOM 400 CD2 PHE A 28 -7.541 1.340 -1.441 1.00 0.08 C ATOM 401 CE1 PHE A 28 -6.197 2.515 0.641 1.00 0.11 C ATOM 402 CE2 PHE A 28 -6.839 0.564 -0.557 1.00 0.10 C ATOM 403 CZ PHE A 28 -6.003 1.224 0.416 1.00 0.08 C ATOM 0 H PHE A 28 -9.313 4.788 -4.203 1.00 0.13 H new ATOM 0 HA PHE A 28 -6.860 4.852 -2.965 1.00 0.10 H new ATOM 0 HB2 PHE A 28 -8.854 4.342 -1.717 1.00 0.09 H new ATOM 0 HB3 PHE A 28 -9.173 2.912 -2.678 1.00 0.09 H new ATOM 0 HD1 PHE A 28 -6.903 4.361 -0.131 1.00 0.08 H new ATOM 0 HD2 PHE A 28 -8.076 0.872 -2.254 1.00 0.08 H new ATOM 0 HE1 PHE A 28 -5.803 2.964 1.541 1.00 0.11 H new ATOM 0 HE2 PHE A 28 -6.910 -0.513 -0.588 1.00 0.10 H new ATOM 0 HZ PHE A 28 -5.237 0.679 0.948 1.00 0.08 H new ATOM 413 N ASN A 29 -7.535 2.015 -4.478 1.00 0.12 N ATOM 414 CA ASN A 29 -7.035 0.774 -5.039 1.00 0.13 C ATOM 415 C ASN A 29 -6.163 1.026 -6.234 1.00 0.13 C ATOM 416 O ASN A 29 -5.262 0.256 -6.528 1.00 0.14 O ATOM 417 CB ASN A 29 -8.215 -0.095 -5.451 1.00 0.19 C ATOM 418 CG ASN A 29 -8.718 -0.963 -4.326 1.00 0.23 C ATOM 419 OD1 ASN A 29 -8.329 -2.121 -4.195 1.00 0.30 O ATOM 420 ND2 ASN A 29 -9.572 -0.401 -3.494 1.00 0.23 N ATOM 0 H ASN A 29 -8.553 2.076 -4.473 1.00 0.12 H new ATOM 0 HA ASN A 29 -6.435 0.270 -4.281 1.00 0.13 H new ATOM 0 HB2 ASN A 29 -9.026 0.543 -5.803 1.00 0.19 H new ATOM 0 HB3 ASN A 29 -7.921 -0.727 -6.289 1.00 0.19 H new ATOM 0 HD21 ASN A 29 -9.937 -0.931 -2.703 1.00 0.23 H new ATOM 0 HD22 ASN A 29 -9.868 0.564 -3.641 1.00 0.23 H new ATOM 427 N THR A 30 -6.422 2.118 -6.899 1.00 0.13 N ATOM 428 CA THR A 30 -5.729 2.436 -8.104 1.00 0.14 C ATOM 429 C THR A 30 -4.383 3.048 -7.806 1.00 0.12 C ATOM 430 O THR A 30 -3.370 2.668 -8.391 1.00 0.12 O ATOM 431 CB THR A 30 -6.550 3.402 -8.942 1.00 0.17 C ATOM 432 OG1 THR A 30 -7.663 2.723 -9.533 1.00 0.20 O ATOM 433 CG2 THR A 30 -5.698 4.045 -10.009 1.00 0.17 C ATOM 0 H THR A 30 -7.119 2.807 -6.617 1.00 0.13 H new ATOM 0 HA THR A 30 -5.578 1.510 -8.659 1.00 0.14 H new ATOM 0 HB THR A 30 -6.926 4.189 -8.288 1.00 0.17 H new ATOM 0 HG1 THR A 30 -8.462 2.867 -8.985 1.00 0.20 H new ATOM 0 HG21 THR A 30 -6.307 4.732 -10.596 1.00 0.17 H new ATOM 0 HG22 THR A 30 -4.881 4.594 -9.541 1.00 0.17 H new ATOM 0 HG23 THR A 30 -5.289 3.274 -10.662 1.00 0.17 H new ATOM 441 N LEU A 31 -4.378 3.983 -6.878 1.00 0.12 N ATOM 442 CA LEU A 31 -3.169 4.649 -6.489 1.00 0.12 C ATOM 443 C LEU A 31 -2.333 3.654 -5.734 1.00 0.11 C ATOM 444 O LEU A 31 -1.119 3.648 -5.799 1.00 0.12 O ATOM 445 CB LEU A 31 -3.508 5.855 -5.623 1.00 0.14 C ATOM 446 CG LEU A 31 -2.341 6.801 -5.345 1.00 0.17 C ATOM 447 CD1 LEU A 31 -1.612 7.141 -6.634 1.00 0.40 C ATOM 448 CD2 LEU A 31 -2.850 8.063 -4.687 1.00 0.53 C ATOM 0 H LEU A 31 -5.211 4.296 -6.379 1.00 0.12 H new ATOM 0 HA LEU A 31 -2.617 5.012 -7.356 1.00 0.12 H new ATOM 0 HB2 LEU A 31 -4.305 6.419 -6.108 1.00 0.14 H new ATOM 0 HB3 LEU A 31 -3.903 5.500 -4.671 1.00 0.14 H new ATOM 0 HG LEU A 31 -1.640 6.305 -4.673 1.00 0.17 H new ATOM 0 HD11 LEU A 31 -0.784 7.816 -6.417 1.00 0.40 H new ATOM 0 HD12 LEU A 31 -1.226 6.227 -7.086 1.00 0.40 H new ATOM 0 HD13 LEU A 31 -2.302 7.624 -7.326 1.00 0.40 H new ATOM 0 HD21 LEU A 31 -2.014 8.734 -4.491 1.00 0.53 H new ATOM 0 HD22 LEU A 31 -3.563 8.556 -5.348 1.00 0.53 H new ATOM 0 HD23 LEU A 31 -3.341 7.811 -3.747 1.00 0.53 H new ATOM 460 N TYR A 32 -3.048 2.781 -5.075 1.00 0.09 N ATOM 461 CA TYR A 32 -2.504 1.657 -4.349 1.00 0.07 C ATOM 462 C TYR A 32 -1.837 0.686 -5.300 1.00 0.08 C ATOM 463 O TYR A 32 -0.712 0.248 -5.075 1.00 0.08 O ATOM 464 CB TYR A 32 -3.678 1.018 -3.663 1.00 0.07 C ATOM 465 CG TYR A 32 -3.458 -0.350 -3.103 1.00 0.06 C ATOM 466 CD1 TYR A 32 -3.000 -0.527 -1.817 1.00 0.06 C ATOM 467 CD2 TYR A 32 -3.761 -1.467 -3.860 1.00 0.08 C ATOM 468 CE1 TYR A 32 -2.840 -1.785 -1.291 1.00 0.09 C ATOM 469 CE2 TYR A 32 -3.600 -2.733 -3.349 1.00 0.10 C ATOM 470 CZ TYR A 32 -3.139 -2.892 -2.060 1.00 0.08 C ATOM 471 OH TYR A 32 -2.982 -4.155 -1.535 1.00 0.15 O ATOM 0 H TYR A 32 -4.065 2.833 -5.026 1.00 0.09 H new ATOM 0 HA TYR A 32 -1.742 1.964 -3.633 1.00 0.07 H new ATOM 0 HB2 TYR A 32 -3.997 1.672 -2.851 1.00 0.07 H new ATOM 0 HB3 TYR A 32 -4.503 0.967 -4.374 1.00 0.07 H new ATOM 0 HD1 TYR A 32 -2.763 0.336 -1.213 1.00 0.06 H new ATOM 0 HD2 TYR A 32 -4.130 -1.343 -4.868 1.00 0.08 H new ATOM 0 HE1 TYR A 32 -2.482 -1.908 -0.280 1.00 0.09 H new ATOM 0 HE2 TYR A 32 -3.833 -3.597 -3.954 1.00 0.10 H new ATOM 0 HH TYR A 32 -3.237 -4.822 -2.206 1.00 0.15 H new ATOM 481 N ASP A 33 -2.544 0.380 -6.377 1.00 0.10 N ATOM 482 CA ASP A 33 -2.037 -0.491 -7.423 1.00 0.11 C ATOM 483 C ASP A 33 -0.848 0.165 -8.068 1.00 0.09 C ATOM 484 O ASP A 33 0.028 -0.478 -8.642 1.00 0.11 O ATOM 485 CB ASP A 33 -3.100 -0.728 -8.491 1.00 0.16 C ATOM 486 CG ASP A 33 -3.673 -2.129 -8.441 1.00 0.31 C ATOM 487 OD1 ASP A 33 -4.599 -2.368 -7.642 1.00 0.42 O ATOM 488 OD2 ASP A 33 -3.212 -3.003 -9.208 1.00 0.52 O1- ATOM 0 H ASP A 33 -3.487 0.730 -6.549 1.00 0.10 H new ATOM 0 HA ASP A 33 -1.760 -1.447 -6.979 1.00 0.11 H new ATOM 0 HB2 ASP A 33 -3.906 -0.005 -8.363 1.00 0.16 H new ATOM 0 HB3 ASP A 33 -2.667 -0.552 -9.475 1.00 0.16 H new ATOM 493 N ALA A 34 -0.853 1.467 -7.942 1.00 0.08 N ATOM 494 CA ALA A 34 0.119 2.328 -8.558 1.00 0.09 C ATOM 495 C ALA A 34 1.439 2.306 -7.812 1.00 0.08 C ATOM 496 O ALA A 34 2.502 2.447 -8.417 1.00 0.09 O ATOM 497 CB ALA A 34 -0.434 3.718 -8.584 1.00 0.10 C ATOM 0 H ALA A 34 -1.552 1.969 -7.394 1.00 0.08 H new ATOM 0 HA ALA A 34 0.316 1.975 -9.570 1.00 0.09 H new ATOM 0 HB1 ALA A 34 0.289 4.389 -9.048 1.00 0.10 H new ATOM 0 HB2 ALA A 34 -1.361 3.730 -9.158 1.00 0.10 H new ATOM 0 HB3 ALA A 34 -0.634 4.049 -7.565 1.00 0.10 H new ATOM 503 N PHE A 35 1.366 2.134 -6.488 1.00 0.06 N ATOM 504 CA PHE A 35 2.561 2.028 -5.663 1.00 0.06 C ATOM 505 C PHE A 35 3.336 0.825 -6.073 1.00 0.06 C ATOM 506 O PHE A 35 4.502 0.691 -5.773 1.00 0.08 O ATOM 507 CB PHE A 35 2.212 1.842 -4.208 1.00 0.05 C ATOM 508 CG PHE A 35 1.787 3.072 -3.518 1.00 0.05 C ATOM 509 CD1 PHE A 35 2.641 3.724 -2.658 1.00 0.05 C ATOM 510 CD2 PHE A 35 0.531 3.569 -3.726 1.00 0.06 C ATOM 511 CE1 PHE A 35 2.240 4.869 -2.021 1.00 0.06 C ATOM 512 CE2 PHE A 35 0.115 4.713 -3.100 1.00 0.06 C ATOM 513 CZ PHE A 35 0.974 5.368 -2.245 1.00 0.06 C ATOM 0 H PHE A 35 0.490 2.066 -5.970 1.00 0.06 H new ATOM 0 HA PHE A 35 3.131 2.948 -5.795 1.00 0.06 H new ATOM 0 HB2 PHE A 35 1.414 1.103 -4.131 1.00 0.05 H new ATOM 0 HB3 PHE A 35 3.078 1.431 -3.690 1.00 0.05 H new ATOM 0 HD1 PHE A 35 3.632 3.331 -2.484 1.00 0.05 H new ATOM 0 HD2 PHE A 35 -0.143 3.052 -4.393 1.00 0.06 H new ATOM 0 HE1 PHE A 35 2.912 5.378 -1.347 1.00 0.06 H new ATOM 0 HE2 PHE A 35 -0.878 5.099 -3.275 1.00 0.06 H new ATOM 0 HZ PHE A 35 0.656 6.273 -1.750 1.00 0.06 H new ATOM 523 N TYR A 36 2.648 -0.072 -6.711 1.00 0.06 N ATOM 524 CA TYR A 36 3.252 -1.265 -7.199 1.00 0.06 C ATOM 525 C TYR A 36 3.642 -1.078 -8.636 1.00 0.08 C ATOM 526 O TYR A 36 2.850 -0.663 -9.477 1.00 0.11 O ATOM 527 CB TYR A 36 2.310 -2.438 -7.062 1.00 0.07 C ATOM 528 CG TYR A 36 1.872 -2.722 -5.654 1.00 0.06 C ATOM 529 CD1 TYR A 36 2.738 -3.315 -4.753 1.00 0.07 C ATOM 530 CD2 TYR A 36 0.584 -2.430 -5.241 1.00 0.07 C ATOM 531 CE1 TYR A 36 2.325 -3.615 -3.471 1.00 0.09 C ATOM 532 CE2 TYR A 36 0.165 -2.717 -3.963 1.00 0.08 C ATOM 533 CZ TYR A 36 1.034 -3.313 -3.081 1.00 0.07 C ATOM 534 OH TYR A 36 0.611 -3.616 -1.810 1.00 0.11 O ATOM 0 H TYR A 36 1.650 0.007 -6.906 1.00 0.06 H new ATOM 0 HA TYR A 36 4.143 -1.475 -6.607 1.00 0.06 H new ATOM 0 HB2 TYR A 36 1.427 -2.252 -7.674 1.00 0.07 H new ATOM 0 HB3 TYR A 36 2.795 -3.327 -7.465 1.00 0.07 H new ATOM 0 HD1 TYR A 36 3.749 -3.546 -5.056 1.00 0.07 H new ATOM 0 HD2 TYR A 36 -0.104 -1.969 -5.934 1.00 0.07 H new ATOM 0 HE1 TYR A 36 3.007 -4.083 -2.776 1.00 0.09 H new ATOM 0 HE2 TYR A 36 -0.841 -2.475 -3.654 1.00 0.08 H new ATOM 0 HH TYR A 36 -0.322 -3.336 -1.700 1.00 0.11 H new ATOM 544 N THR A 37 4.886 -1.371 -8.883 1.00 0.08 N ATOM 545 CA THR A 37 5.460 -1.247 -10.220 1.00 0.11 C ATOM 546 C THR A 37 4.747 -2.178 -11.195 1.00 0.14 C ATOM 547 O THR A 37 4.761 -1.970 -12.408 1.00 0.17 O ATOM 548 CB THR A 37 6.966 -1.570 -10.220 1.00 0.12 C ATOM 549 OG1 THR A 37 7.176 -2.987 -10.244 1.00 0.14 O ATOM 550 CG2 THR A 37 7.608 -1.017 -8.979 1.00 0.11 C ATOM 0 H THR A 37 5.541 -1.703 -8.175 1.00 0.08 H new ATOM 0 HA THR A 37 5.326 -0.212 -10.536 1.00 0.11 H new ATOM 0 HB THR A 37 7.409 -1.119 -11.108 1.00 0.12 H new ATOM 0 HG1 THR A 37 8.138 -3.175 -10.245 1.00 0.14 H new ATOM 0 HG21 THR A 37 8.673 -1.249 -8.986 1.00 0.11 H new ATOM 0 HG22 THR A 37 7.473 0.064 -8.950 1.00 0.11 H new ATOM 0 HG23 THR A 37 7.145 -1.464 -8.100 1.00 0.11 H new ATOM 558 N ASN A 38 4.133 -3.213 -10.641 1.00 0.15 N ATOM 559 CA ASN A 38 3.356 -4.165 -11.409 1.00 0.26 C ATOM 560 C ASN A 38 2.106 -4.527 -10.627 1.00 0.29 C ATOM 561 O ASN A 38 2.063 -4.358 -9.408 1.00 0.71 O ATOM 562 CB ASN A 38 4.184 -5.425 -11.717 1.00 0.38 C ATOM 563 CG ASN A 38 4.785 -6.095 -10.484 1.00 0.65 C ATOM 564 OD1 ASN A 38 4.264 -5.995 -9.373 1.00 1.52 O ATOM 565 ND2 ASN A 38 5.886 -6.802 -10.678 1.00 0.99 N ATOM 0 H ASN A 38 4.162 -3.414 -9.641 1.00 0.15 H new ATOM 0 HA ASN A 38 3.073 -3.714 -12.360 1.00 0.26 H new ATOM 0 HB2 ASN A 38 3.551 -6.145 -12.235 1.00 0.38 H new ATOM 0 HB3 ASN A 38 4.990 -5.159 -12.401 1.00 0.38 H new ATOM 0 HD21 ASN A 38 6.327 -7.284 -9.895 1.00 0.99 H new ATOM 0 HD22 ASN A 38 6.294 -6.866 -11.611 1.00 0.99 H new ATOM 572 N SER A 39 1.087 -5.022 -11.312 1.00 0.33 N ATOM 573 CA SER A 39 -0.144 -5.409 -10.641 1.00 0.28 C ATOM 574 C SER A 39 0.030 -6.736 -9.918 1.00 0.22 C ATOM 575 O SER A 39 -0.903 -7.251 -9.304 1.00 0.24 O ATOM 576 CB SER A 39 -1.297 -5.485 -11.631 1.00 0.35 C ATOM 577 OG SER A 39 -0.902 -6.144 -12.824 1.00 0.36 O ATOM 0 H SER A 39 1.087 -5.164 -12.322 1.00 0.33 H new ATOM 0 HA SER A 39 -0.380 -4.645 -9.900 1.00 0.28 H new ATOM 0 HB2 SER A 39 -2.135 -6.016 -11.179 1.00 0.35 H new ATOM 0 HB3 SER A 39 -1.646 -4.479 -11.866 1.00 0.35 H new ATOM 0 HG SER A 39 -1.661 -6.182 -13.443 1.00 0.36 H new ATOM 583 N ASN A 40 1.232 -7.288 -10.000 1.00 0.20 N ATOM 584 CA ASN A 40 1.593 -8.444 -9.203 1.00 0.20 C ATOM 585 C ASN A 40 1.837 -8.005 -7.775 1.00 0.16 C ATOM 586 O ASN A 40 1.799 -8.801 -6.838 1.00 0.18 O ATOM 587 CB ASN A 40 2.843 -9.118 -9.752 1.00 0.26 C ATOM 588 CG ASN A 40 2.669 -9.614 -11.173 1.00 0.43 C ATOM 589 OD1 ASN A 40 2.911 -8.880 -12.132 1.00 1.09 O ATOM 590 ND2 ASN A 40 2.253 -10.861 -11.320 1.00 1.15 N ATOM 0 H ASN A 40 1.974 -6.950 -10.613 1.00 0.20 H new ATOM 0 HA ASN A 40 0.775 -9.163 -9.240 1.00 0.20 H new ATOM 0 HB2 ASN A 40 3.674 -8.414 -9.717 1.00 0.26 H new ATOM 0 HB3 ASN A 40 3.109 -9.957 -9.109 1.00 0.26 H new ATOM 0 HD21 ASN A 40 2.122 -11.248 -12.255 1.00 1.15 H new ATOM 0 HD22 ASN A 40 2.064 -11.436 -10.499 1.00 1.15 H new ATOM 597 N LYS A 41 2.065 -6.691 -7.641 1.00 0.13 N ATOM 598 CA LYS A 41 2.227 -6.027 -6.364 1.00 0.11 C ATOM 599 C LYS A 41 3.295 -6.699 -5.542 1.00 0.11 C ATOM 600 O LYS A 41 3.194 -6.842 -4.327 1.00 0.12 O ATOM 601 CB LYS A 41 0.875 -5.953 -5.699 1.00 0.11 C ATOM 602 CG LYS A 41 -0.153 -5.437 -6.676 1.00 0.13 C ATOM 603 CD LYS A 41 -1.545 -5.628 -6.169 1.00 0.17 C ATOM 604 CE LYS A 41 -2.204 -4.303 -5.964 1.00 0.20 C ATOM 605 NZ LYS A 41 -3.688 -4.403 -6.024 1.00 0.66 N1+ ATOM 0 H LYS A 41 2.141 -6.059 -8.438 1.00 0.13 H new ATOM 0 HA LYS A 41 2.584 -5.005 -6.489 1.00 0.11 H new ATOM 0 HB2 LYS A 41 0.583 -6.939 -5.339 1.00 0.11 H new ATOM 0 HB3 LYS A 41 0.924 -5.298 -4.829 1.00 0.11 H new ATOM 0 HG2 LYS A 41 0.023 -4.378 -6.864 1.00 0.13 H new ATOM 0 HG3 LYS A 41 -0.039 -5.953 -7.629 1.00 0.13 H new ATOM 0 HD2 LYS A 41 -2.120 -6.223 -6.879 1.00 0.17 H new ATOM 0 HD3 LYS A 41 -1.526 -6.182 -5.231 1.00 0.17 H new ATOM 0 HE2 LYS A 41 -1.907 -3.896 -4.997 1.00 0.20 H new ATOM 0 HE3 LYS A 41 -1.857 -3.604 -6.725 1.00 0.20 H new ATOM 0 HZ1 LYS A 41 -4.089 -3.475 -6.267 1.00 0.66 H new ATOM 0 HZ2 LYS A 41 -3.960 -5.098 -6.748 1.00 0.66 H new ATOM 0 HZ3 LYS A 41 -4.053 -4.706 -5.099 1.00 0.66 H new ATOM 619 N THR A 42 4.340 -7.069 -6.261 1.00 0.11 N ATOM 620 CA THR A 42 5.504 -7.715 -5.709 1.00 0.12 C ATOM 621 C THR A 42 6.665 -6.738 -5.690 1.00 0.10 C ATOM 622 O THR A 42 7.772 -7.051 -5.248 1.00 0.13 O ATOM 623 CB THR A 42 5.861 -8.933 -6.561 1.00 0.16 C ATOM 624 OG1 THR A 42 6.059 -8.538 -7.929 1.00 0.18 O ATOM 625 CG2 THR A 42 4.738 -9.937 -6.477 1.00 0.21 C ATOM 0 H THR A 42 4.398 -6.922 -7.269 1.00 0.11 H new ATOM 0 HA THR A 42 5.294 -8.039 -4.690 1.00 0.12 H new ATOM 0 HB THR A 42 6.784 -9.379 -6.189 1.00 0.16 H new ATOM 0 HG1 THR A 42 6.289 -9.325 -8.467 1.00 0.18 H new ATOM 0 HG21 THR A 42 4.984 -10.810 -7.082 1.00 0.21 H new ATOM 0 HG22 THR A 42 4.599 -10.242 -5.440 1.00 0.21 H new ATOM 0 HG23 THR A 42 3.818 -9.486 -6.848 1.00 0.21 H new ATOM 633 N ALA A 43 6.371 -5.536 -6.149 1.00 0.09 N ATOM 634 CA ALA A 43 7.369 -4.510 -6.351 1.00 0.09 C ATOM 635 C ALA A 43 6.712 -3.150 -6.284 1.00 0.07 C ATOM 636 O ALA A 43 5.562 -2.996 -6.681 1.00 0.09 O ATOM 637 CB ALA A 43 8.048 -4.709 -7.686 1.00 0.10 C ATOM 0 H ALA A 43 5.424 -5.245 -6.393 1.00 0.09 H new ATOM 0 HA ALA A 43 8.125 -4.575 -5.568 1.00 0.09 H new ATOM 0 HB1 ALA A 43 8.799 -3.932 -7.832 1.00 0.10 H new ATOM 0 HB2 ALA A 43 8.529 -5.687 -7.708 1.00 0.10 H new ATOM 0 HB3 ALA A 43 7.307 -4.651 -8.483 1.00 0.10 H new ATOM 643 N LEU A 44 7.438 -2.176 -5.777 1.00 0.06 N ATOM 644 CA LEU A 44 6.878 -0.875 -5.503 1.00 0.06 C ATOM 645 C LEU A 44 7.611 0.282 -6.160 1.00 0.08 C ATOM 646 O LEU A 44 8.840 0.318 -6.234 1.00 0.09 O ATOM 647 CB LEU A 44 6.851 -0.685 -4.016 1.00 0.06 C ATOM 648 CG LEU A 44 5.829 -1.549 -3.327 1.00 0.04 C ATOM 649 CD1 LEU A 44 6.480 -2.454 -2.320 1.00 0.05 C ATOM 650 CD2 LEU A 44 4.861 -0.669 -2.643 1.00 0.05 C ATOM 0 H LEU A 44 8.427 -2.265 -5.545 1.00 0.06 H new ATOM 0 HA LEU A 44 5.878 -0.859 -5.936 1.00 0.06 H new ATOM 0 HB2 LEU A 44 7.838 -0.907 -3.610 1.00 0.06 H new ATOM 0 HB3 LEU A 44 6.642 0.361 -3.793 1.00 0.06 H new ATOM 0 HG LEU A 44 5.328 -2.172 -4.068 1.00 0.04 H new ATOM 0 HD11 LEU A 44 5.719 -3.067 -1.837 1.00 0.05 H new ATOM 0 HD12 LEU A 44 7.201 -3.099 -2.823 1.00 0.05 H new ATOM 0 HD13 LEU A 44 6.993 -1.853 -1.569 1.00 0.05 H new ATOM 0 HD21 LEU A 44 4.111 -1.277 -2.137 1.00 0.05 H new ATOM 0 HD22 LEU A 44 5.383 -0.053 -1.911 1.00 0.05 H new ATOM 0 HD23 LEU A 44 4.373 -0.026 -3.376 1.00 0.05 H new ATOM 662 N LYS A 45 6.806 1.225 -6.620 1.00 0.10 N ATOM 663 CA LYS A 45 7.258 2.443 -7.227 1.00 0.12 C ATOM 664 C LYS A 45 7.457 3.479 -6.170 1.00 0.12 C ATOM 665 O LYS A 45 6.587 3.728 -5.341 1.00 0.14 O ATOM 666 CB LYS A 45 6.239 2.961 -8.223 1.00 0.15 C ATOM 667 CG LYS A 45 6.533 2.582 -9.654 1.00 0.26 C ATOM 668 CD LYS A 45 7.746 3.315 -10.203 1.00 1.23 C ATOM 669 CE LYS A 45 7.440 4.788 -10.447 1.00 1.55 C ATOM 670 NZ LYS A 45 6.366 4.981 -11.460 1.00 1.95 N1+ ATOM 0 H LYS A 45 5.790 1.151 -6.575 1.00 0.10 H new ATOM 0 HA LYS A 45 8.194 2.239 -7.747 1.00 0.12 H new ATOM 0 HB2 LYS A 45 5.254 2.580 -7.952 1.00 0.15 H new ATOM 0 HB3 LYS A 45 6.192 4.047 -8.148 1.00 0.15 H new ATOM 0 HG2 LYS A 45 6.701 1.507 -9.716 1.00 0.26 H new ATOM 0 HG3 LYS A 45 5.664 2.805 -10.273 1.00 0.26 H new ATOM 0 HD2 LYS A 45 8.576 3.225 -9.502 1.00 1.23 H new ATOM 0 HD3 LYS A 45 8.064 2.848 -11.135 1.00 1.23 H new ATOM 0 HE2 LYS A 45 7.140 5.255 -9.509 1.00 1.55 H new ATOM 0 HE3 LYS A 45 8.346 5.295 -10.780 1.00 1.55 H new ATOM 0 HZ1 LYS A 45 6.675 5.680 -12.165 1.00 1.95 H new ATOM 0 HZ2 LYS A 45 6.169 4.076 -11.933 1.00 1.95 H new ATOM 0 HZ3 LYS A 45 5.503 5.321 -10.990 1.00 1.95 H new ATOM 684 N ASN A 46 8.569 4.122 -6.261 1.00 0.15 N ATOM 685 CA ASN A 46 9.032 4.985 -5.192 1.00 0.15 C ATOM 686 C ASN A 46 8.447 6.379 -5.311 1.00 0.14 C ATOM 687 O ASN A 46 8.332 7.105 -4.325 1.00 0.17 O ATOM 688 CB ASN A 46 10.542 5.016 -5.174 1.00 0.22 C ATOM 689 CG ASN A 46 11.056 3.647 -4.920 1.00 0.62 C ATOM 690 OD1 ASN A 46 11.028 2.793 -5.798 1.00 1.78 O ATOM 691 ND2 ASN A 46 11.512 3.420 -3.715 1.00 0.54 N ATOM 0 H ASN A 46 9.192 4.076 -7.068 1.00 0.15 H new ATOM 0 HA ASN A 46 8.684 4.578 -4.243 1.00 0.15 H new ATOM 0 HB2 ASN A 46 10.921 5.389 -6.125 1.00 0.22 H new ATOM 0 HB3 ASN A 46 10.894 5.699 -4.401 1.00 0.22 H new ATOM 0 HD21 ASN A 46 11.867 2.496 -3.470 1.00 0.54 H new ATOM 0 HD22 ASN A 46 11.513 4.167 -3.021 1.00 0.54 H new ATOM 698 N SER A 47 8.064 6.743 -6.523 1.00 0.14 N ATOM 699 CA SER A 47 7.393 8.009 -6.761 1.00 0.16 C ATOM 700 C SER A 47 6.009 8.008 -6.110 1.00 0.13 C ATOM 701 O SER A 47 5.479 9.057 -5.742 1.00 0.17 O ATOM 702 CB SER A 47 7.272 8.249 -8.264 1.00 0.21 C ATOM 703 OG SER A 47 8.535 8.107 -8.893 1.00 1.32 O ATOM 0 H SER A 47 8.207 6.177 -7.360 1.00 0.14 H new ATOM 0 HA SER A 47 7.980 8.813 -6.317 1.00 0.16 H new ATOM 0 HB2 SER A 47 6.563 7.542 -8.695 1.00 0.21 H new ATOM 0 HB3 SER A 47 6.878 9.248 -8.448 1.00 0.21 H new ATOM 0 HG SER A 47 8.440 8.262 -9.856 1.00 1.32 H new ATOM 709 N GLN A 48 5.441 6.814 -5.951 1.00 0.10 N ATOM 710 CA GLN A 48 4.131 6.649 -5.359 1.00 0.10 C ATOM 711 C GLN A 48 4.162 6.880 -3.862 1.00 0.09 C ATOM 712 O GLN A 48 3.147 7.221 -3.278 1.00 0.10 O ATOM 713 CB GLN A 48 3.643 5.250 -5.661 1.00 0.13 C ATOM 714 CG GLN A 48 3.575 4.960 -7.149 1.00 0.15 C ATOM 715 CD GLN A 48 2.530 5.799 -7.865 1.00 0.27 C ATOM 716 OE1 GLN A 48 1.448 6.123 -7.177 1.00 0.82 O flip ATOM 717 NE2 GLN A 48 2.690 6.145 -9.030 1.00 0.49 N flip ATOM 0 H GLN A 48 5.883 5.938 -6.232 1.00 0.10 H new ATOM 0 HA GLN A 48 3.454 7.389 -5.785 1.00 0.10 H new ATOM 0 HB2 GLN A 48 4.306 4.528 -5.185 1.00 0.13 H new ATOM 0 HB3 GLN A 48 2.654 5.112 -5.223 1.00 0.13 H new ATOM 0 HG2 GLN A 48 4.552 5.146 -7.596 1.00 0.15 H new ATOM 0 HG3 GLN A 48 3.351 3.904 -7.299 1.00 0.15 H new ATOM 0 HE21 GLN A 48 3.538 5.877 -9.530 1.00 0.49 H new ATOM 0 HE22 GLN A 48 1.975 6.701 -9.500 1.00 0.49 H new ATOM 726 N PHE A 49 5.326 6.716 -3.252 1.00 0.09 N ATOM 727 CA PHE A 49 5.463 6.842 -1.804 1.00 0.09 C ATOM 728 C PHE A 49 4.973 8.201 -1.306 1.00 0.11 C ATOM 729 O PHE A 49 4.571 8.341 -0.153 1.00 0.13 O ATOM 730 CB PHE A 49 6.912 6.652 -1.367 1.00 0.09 C ATOM 731 CG PHE A 49 7.490 5.289 -1.616 1.00 0.08 C ATOM 732 CD1 PHE A 49 8.719 4.908 -1.111 1.00 0.10 C ATOM 733 CD2 PHE A 49 6.785 4.393 -2.386 1.00 0.09 C ATOM 734 CE1 PHE A 49 9.228 3.648 -1.379 1.00 0.13 C ATOM 735 CE2 PHE A 49 7.281 3.143 -2.654 1.00 0.11 C ATOM 736 CZ PHE A 49 8.610 2.781 -2.002 1.00 0.07 C ATOM 0 H PHE A 49 6.195 6.494 -3.738 1.00 0.09 H new ATOM 0 HA PHE A 49 4.845 6.059 -1.366 1.00 0.09 H new ATOM 0 HB2 PHE A 49 7.528 7.388 -1.883 1.00 0.09 H new ATOM 0 HB3 PHE A 49 6.983 6.868 -0.301 1.00 0.09 H new ATOM 0 HD1 PHE A 49 9.286 5.597 -0.503 1.00 0.10 H new ATOM 0 HD2 PHE A 49 5.824 4.679 -2.787 1.00 0.09 H new ATOM 0 HE1 PHE A 49 10.220 3.412 -1.023 1.00 0.13 H new ATOM 0 HE2 PHE A 49 6.756 2.450 -3.295 1.00 0.11 H new ATOM 0 HZ PHE A 49 9.005 1.779 -2.084 1.00 0.07 H new ATOM 746 N ASP A 50 4.993 9.194 -2.187 1.00 0.11 N ATOM 747 CA ASP A 50 4.558 10.540 -1.834 1.00 0.15 C ATOM 748 C ASP A 50 3.048 10.555 -1.671 1.00 0.15 C ATOM 749 O ASP A 50 2.480 11.385 -0.965 1.00 0.20 O ATOM 750 CB ASP A 50 4.980 11.531 -2.918 1.00 0.19 C ATOM 751 CG ASP A 50 4.764 12.978 -2.511 1.00 0.29 C ATOM 752 OD1 ASP A 50 3.753 13.574 -2.942 1.00 0.41 O ATOM 753 OD2 ASP A 50 5.589 13.518 -1.745 1.00 0.36 O1- ATOM 0 H ASP A 50 5.306 9.092 -3.152 1.00 0.11 H new ATOM 0 HA ASP A 50 5.025 10.835 -0.894 1.00 0.15 H new ATOM 0 HB2 ASP A 50 6.033 11.378 -3.153 1.00 0.19 H new ATOM 0 HB3 ASP A 50 4.417 11.327 -3.829 1.00 0.19 H new ATOM 758 N LYS A 51 2.418 9.590 -2.316 1.00 0.11 N ATOM 759 CA LYS A 51 0.978 9.428 -2.296 1.00 0.11 C ATOM 760 C LYS A 51 0.577 8.431 -1.241 1.00 0.10 C ATOM 761 O LYS A 51 -0.558 8.011 -1.203 1.00 0.11 O ATOM 762 CB LYS A 51 0.495 8.894 -3.625 1.00 0.13 C ATOM 763 CG LYS A 51 1.403 9.218 -4.772 1.00 0.14 C ATOM 764 CD LYS A 51 0.681 10.012 -5.811 1.00 0.49 C ATOM 765 CE LYS A 51 1.603 10.435 -6.930 1.00 0.45 C ATOM 766 NZ LYS A 51 0.883 11.168 -8.002 1.00 1.47 N1+ ATOM 0 H LYS A 51 2.901 8.887 -2.876 1.00 0.11 H new ATOM 0 HA LYS A 51 0.538 10.403 -2.088 1.00 0.11 H new ATOM 0 HB2 LYS A 51 0.387 7.812 -3.554 1.00 0.13 H new ATOM 0 HB3 LYS A 51 -0.495 9.300 -3.831 1.00 0.13 H new ATOM 0 HG2 LYS A 51 2.265 9.780 -4.412 1.00 0.14 H new ATOM 0 HG3 LYS A 51 1.784 8.296 -5.212 1.00 0.14 H new ATOM 0 HD2 LYS A 51 -0.138 9.419 -6.218 1.00 0.49 H new ATOM 0 HD3 LYS A 51 0.237 10.895 -5.351 1.00 0.49 H new ATOM 0 HE2 LYS A 51 2.394 11.068 -6.527 1.00 0.45 H new ATOM 0 HE3 LYS A 51 2.085 9.554 -7.355 1.00 0.45 H new ATOM 0 HZ1 LYS A 51 1.554 11.439 -8.749 1.00 1.47 H new ATOM 0 HZ2 LYS A 51 0.145 10.556 -8.405 1.00 1.47 H new ATOM 0 HZ3 LYS A 51 0.445 12.023 -7.604 1.00 1.47 H new ATOM 780 N LEU A 52 1.514 7.989 -0.432 1.00 0.09 N ATOM 781 CA LEU A 52 1.181 7.049 0.621 1.00 0.08 C ATOM 782 C LEU A 52 0.259 7.699 1.647 1.00 0.09 C ATOM 783 O LEU A 52 -0.680 7.074 2.132 1.00 0.09 O ATOM 784 CB LEU A 52 2.437 6.518 1.286 1.00 0.08 C ATOM 785 CG LEU A 52 2.326 5.121 1.864 1.00 0.08 C ATOM 786 CD1 LEU A 52 2.464 5.182 3.355 1.00 0.07 C ATOM 787 CD2 LEU A 52 1.025 4.435 1.460 1.00 0.08 C ATOM 0 H LEU A 52 2.497 8.258 -0.478 1.00 0.09 H new ATOM 0 HA LEU A 52 0.654 6.206 0.173 1.00 0.08 H new ATOM 0 HB2 LEU A 52 3.246 6.527 0.556 1.00 0.08 H new ATOM 0 HB3 LEU A 52 2.721 7.202 2.086 1.00 0.08 H new ATOM 0 HG LEU A 52 3.136 4.518 1.453 1.00 0.08 H new ATOM 0 HD11 LEU A 52 2.384 4.177 3.769 1.00 0.07 H new ATOM 0 HD12 LEU A 52 3.435 5.605 3.614 1.00 0.07 H new ATOM 0 HD13 LEU A 52 1.674 5.809 3.768 1.00 0.07 H new ATOM 0 HD21 LEU A 52 0.989 3.437 1.897 1.00 0.08 H new ATOM 0 HD22 LEU A 52 0.178 5.019 1.820 1.00 0.08 H new ATOM 0 HD23 LEU A 52 0.977 4.358 0.374 1.00 0.08 H new ATOM 799 N SER A 53 0.510 8.961 1.953 1.00 0.10 N ATOM 800 CA SER A 53 -0.392 9.717 2.805 1.00 0.11 C ATOM 801 C SER A 53 -1.686 10.006 2.047 1.00 0.11 C ATOM 802 O SER A 53 -2.722 10.304 2.636 1.00 0.13 O ATOM 803 CB SER A 53 0.280 11.009 3.266 1.00 0.14 C ATOM 804 OG SER A 53 1.509 10.722 3.915 1.00 1.25 O ATOM 0 H SER A 53 1.325 9.481 1.627 1.00 0.10 H new ATOM 0 HA SER A 53 -0.635 9.132 3.692 1.00 0.11 H new ATOM 0 HB2 SER A 53 0.457 11.660 2.410 1.00 0.14 H new ATOM 0 HB3 SER A 53 -0.380 11.548 3.945 1.00 0.14 H new ATOM 0 HG SER A 53 1.930 11.559 4.204 1.00 1.25 H new ATOM 810 N GLN A 54 -1.608 9.891 0.727 1.00 0.10 N ATOM 811 CA GLN A 54 -2.760 10.001 -0.131 1.00 0.11 C ATOM 812 C GLN A 54 -3.522 8.682 -0.156 1.00 0.09 C ATOM 813 O GLN A 54 -4.735 8.655 -0.187 1.00 0.10 O ATOM 814 CB GLN A 54 -2.323 10.365 -1.525 1.00 0.12 C ATOM 815 CG GLN A 54 -3.468 10.503 -2.497 1.00 0.17 C ATOM 816 CD GLN A 54 -3.546 11.868 -3.134 1.00 0.69 C ATOM 817 OE1 GLN A 54 -4.180 12.782 -2.610 1.00 1.24 O ATOM 818 NE2 GLN A 54 -2.931 11.999 -4.287 1.00 0.70 N ATOM 0 H GLN A 54 -0.735 9.718 0.228 1.00 0.10 H new ATOM 0 HA GLN A 54 -3.417 10.781 0.255 1.00 0.11 H new ATOM 0 HB2 GLN A 54 -1.771 11.304 -1.491 1.00 0.12 H new ATOM 0 HB3 GLN A 54 -1.635 9.604 -1.892 1.00 0.12 H new ATOM 0 HG2 GLN A 54 -3.365 9.750 -3.278 1.00 0.17 H new ATOM 0 HG3 GLN A 54 -4.404 10.298 -1.977 1.00 0.17 H new ATOM 0 HE21 GLN A 54 -2.417 11.212 -4.683 1.00 0.70 H new ATOM 0 HE22 GLN A 54 -2.968 12.888 -4.786 1.00 0.70 H new ATOM 827 N LEU A 55 -2.780 7.591 -0.140 1.00 0.08 N ATOM 828 CA LEU A 55 -3.328 6.261 -0.062 1.00 0.07 C ATOM 829 C LEU A 55 -3.967 6.099 1.297 1.00 0.07 C ATOM 830 O LEU A 55 -4.924 5.354 1.477 1.00 0.08 O ATOM 831 CB LEU A 55 -2.190 5.268 -0.270 1.00 0.06 C ATOM 832 CG LEU A 55 -2.503 4.062 -1.144 1.00 0.06 C ATOM 833 CD1 LEU A 55 -2.972 2.898 -0.295 1.00 0.06 C ATOM 834 CD2 LEU A 55 -3.544 4.413 -2.196 1.00 0.10 C ATOM 0 H LEU A 55 -1.761 7.611 -0.182 1.00 0.08 H new ATOM 0 HA LEU A 55 -4.086 6.084 -0.825 1.00 0.07 H new ATOM 0 HB2 LEU A 55 -1.347 5.800 -0.710 1.00 0.06 H new ATOM 0 HB3 LEU A 55 -1.866 4.909 0.707 1.00 0.06 H new ATOM 0 HG LEU A 55 -1.588 3.766 -1.658 1.00 0.06 H new ATOM 0 HD11 LEU A 55 -3.191 2.045 -0.937 1.00 0.06 H new ATOM 0 HD12 LEU A 55 -2.190 2.627 0.415 1.00 0.06 H new ATOM 0 HD13 LEU A 55 -3.872 3.184 0.249 1.00 0.06 H new ATOM 0 HD21 LEU A 55 -3.752 3.536 -2.809 1.00 0.10 H new ATOM 0 HD22 LEU A 55 -4.461 4.739 -1.706 1.00 0.10 H new ATOM 0 HD23 LEU A 55 -3.166 5.216 -2.828 1.00 0.10 H new ATOM 846 N LYS A 56 -3.436 6.854 2.243 1.00 0.07 N ATOM 847 CA LYS A 56 -4.009 6.929 3.566 1.00 0.08 C ATOM 848 C LYS A 56 -5.215 7.831 3.521 1.00 0.09 C ATOM 849 O LYS A 56 -6.156 7.677 4.275 1.00 0.12 O ATOM 850 CB LYS A 56 -2.991 7.477 4.564 1.00 0.10 C ATOM 851 CG LYS A 56 -3.415 7.334 6.016 1.00 0.11 C ATOM 852 CD LYS A 56 -4.473 6.256 6.178 1.00 0.11 C ATOM 853 CE LYS A 56 -4.807 6.008 7.632 1.00 0.20 C ATOM 854 NZ LYS A 56 -5.375 7.219 8.285 1.00 0.82 N1+ ATOM 0 H LYS A 56 -2.602 7.426 2.113 1.00 0.07 H new ATOM 0 HA LYS A 56 -4.299 5.929 3.889 1.00 0.08 H new ATOM 0 HB2 LYS A 56 -2.042 6.961 4.420 1.00 0.10 H new ATOM 0 HB3 LYS A 56 -2.817 8.531 4.349 1.00 0.10 H new ATOM 0 HG2 LYS A 56 -2.547 7.090 6.628 1.00 0.11 H new ATOM 0 HG3 LYS A 56 -3.804 8.285 6.379 1.00 0.11 H new ATOM 0 HD2 LYS A 56 -5.376 6.550 5.643 1.00 0.11 H new ATOM 0 HD3 LYS A 56 -4.121 5.330 5.723 1.00 0.11 H new ATOM 0 HE2 LYS A 56 -5.520 5.187 7.706 1.00 0.20 H new ATOM 0 HE3 LYS A 56 -3.907 5.697 8.163 1.00 0.20 H new ATOM 0 HZ1 LYS A 56 -5.991 6.932 9.072 1.00 0.82 H new ATOM 0 HZ2 LYS A 56 -4.602 7.812 8.649 1.00 0.82 H new ATOM 0 HZ3 LYS A 56 -5.929 7.760 7.591 1.00 0.82 H new ATOM 868 N THR A 57 -5.166 8.759 2.605 1.00 0.09 N ATOM 869 CA THR A 57 -6.223 9.700 2.396 1.00 0.10 C ATOM 870 C THR A 57 -7.401 9.010 1.739 1.00 0.09 C ATOM 871 O THR A 57 -8.549 9.264 2.074 1.00 0.11 O ATOM 872 CB THR A 57 -5.707 10.855 1.532 1.00 0.11 C ATOM 873 OG1 THR A 57 -5.593 12.056 2.301 1.00 0.14 O ATOM 874 CG2 THR A 57 -6.557 11.080 0.308 1.00 0.12 C ATOM 0 H THR A 57 -4.374 8.882 1.973 1.00 0.09 H new ATOM 0 HA THR A 57 -6.558 10.103 3.352 1.00 0.10 H new ATOM 0 HB THR A 57 -4.714 10.571 1.182 1.00 0.11 H new ATOM 0 HG1 THR A 57 -5.260 12.780 1.730 1.00 0.14 H new ATOM 0 HG21 THR A 57 -6.149 11.909 -0.271 1.00 0.12 H new ATOM 0 HG22 THR A 57 -6.560 10.178 -0.303 1.00 0.12 H new ATOM 0 HG23 THR A 57 -7.577 11.316 0.612 1.00 0.12 H new ATOM 882 N LEU A 58 -7.091 8.133 0.805 1.00 0.09 N ATOM 883 CA LEU A 58 -8.069 7.336 0.128 1.00 0.09 C ATOM 884 C LEU A 58 -8.615 6.277 1.049 1.00 0.09 C ATOM 885 O LEU A 58 -9.803 6.012 1.060 1.00 0.12 O ATOM 886 CB LEU A 58 -7.390 6.745 -1.076 1.00 0.11 C ATOM 887 CG LEU A 58 -6.891 7.801 -2.036 1.00 0.11 C ATOM 888 CD1 LEU A 58 -5.701 7.281 -2.814 1.00 0.13 C ATOM 889 CD2 LEU A 58 -8.020 8.250 -2.947 1.00 0.16 C ATOM 0 H LEU A 58 -6.134 7.959 0.497 1.00 0.09 H new ATOM 0 HA LEU A 58 -8.925 7.934 -0.186 1.00 0.09 H new ATOM 0 HB2 LEU A 58 -6.552 6.129 -0.750 1.00 0.11 H new ATOM 0 HB3 LEU A 58 -8.086 6.087 -1.595 1.00 0.11 H new ATOM 0 HG LEU A 58 -6.555 8.674 -1.476 1.00 0.11 H new ATOM 0 HD11 LEU A 58 -5.351 8.051 -3.502 1.00 0.13 H new ATOM 0 HD12 LEU A 58 -4.900 7.021 -2.122 1.00 0.13 H new ATOM 0 HD13 LEU A 58 -5.994 6.396 -3.379 1.00 0.13 H new ATOM 0 HD21 LEU A 58 -7.652 9.011 -3.635 1.00 0.16 H new ATOM 0 HD22 LEU A 58 -8.391 7.396 -3.514 1.00 0.16 H new ATOM 0 HD23 LEU A 58 -8.829 8.666 -2.346 1.00 0.16 H new ATOM 901 N LEU A 59 -7.743 5.687 1.834 1.00 0.07 N ATOM 902 CA LEU A 59 -8.166 4.815 2.912 1.00 0.07 C ATOM 903 C LEU A 59 -8.990 5.617 3.911 1.00 0.09 C ATOM 904 O LEU A 59 -9.950 5.130 4.477 1.00 0.11 O ATOM 905 CB LEU A 59 -6.939 4.225 3.593 1.00 0.07 C ATOM 906 CG LEU A 59 -7.157 2.900 4.311 1.00 0.08 C ATOM 907 CD1 LEU A 59 -7.182 3.101 5.789 1.00 0.09 C ATOM 908 CD2 LEU A 59 -8.450 2.262 3.892 1.00 0.08 C ATOM 0 H LEU A 59 -6.732 5.794 1.748 1.00 0.07 H new ATOM 0 HA LEU A 59 -8.777 4.003 2.518 1.00 0.07 H new ATOM 0 HB2 LEU A 59 -6.161 4.087 2.843 1.00 0.07 H new ATOM 0 HB3 LEU A 59 -6.562 4.950 4.314 1.00 0.07 H new ATOM 0 HG LEU A 59 -6.328 2.246 4.040 1.00 0.08 H new ATOM 0 HD11 LEU A 59 -7.339 2.143 6.284 1.00 0.09 H new ATOM 0 HD12 LEU A 59 -6.233 3.526 6.114 1.00 0.09 H new ATOM 0 HD13 LEU A 59 -7.993 3.781 6.050 1.00 0.09 H new ATOM 0 HD21 LEU A 59 -8.578 1.318 4.421 1.00 0.08 H new ATOM 0 HD22 LEU A 59 -9.279 2.928 4.132 1.00 0.08 H new ATOM 0 HD23 LEU A 59 -8.433 2.077 2.818 1.00 0.08 H new ATOM 920 N ASP A 60 -8.593 6.852 4.112 1.00 0.09 N ATOM 921 CA ASP A 60 -9.351 7.809 4.906 1.00 0.11 C ATOM 922 C ASP A 60 -10.687 8.087 4.249 1.00 0.12 C ATOM 923 O ASP A 60 -11.637 8.543 4.885 1.00 0.16 O ATOM 924 CB ASP A 60 -8.572 9.116 5.028 1.00 0.17 C ATOM 925 CG ASP A 60 -8.165 9.446 6.450 1.00 0.42 C ATOM 926 OD1 ASP A 60 -7.181 8.854 6.943 1.00 0.66 O ATOM 927 OD2 ASP A 60 -8.840 10.282 7.092 1.00 0.66 O1- ATOM 0 H ASP A 60 -7.727 7.231 3.728 1.00 0.09 H new ATOM 0 HA ASP A 60 -9.515 7.387 5.898 1.00 0.11 H new ATOM 0 HB2 ASP A 60 -7.678 9.056 4.407 1.00 0.17 H new ATOM 0 HB3 ASP A 60 -9.180 9.930 4.634 1.00 0.17 H new ATOM 932 N LYS A 61 -10.734 7.835 2.958 1.00 0.12 N ATOM 933 CA LYS A 61 -11.961 7.931 2.212 1.00 0.14 C ATOM 934 C LYS A 61 -12.773 6.675 2.398 1.00 0.12 C ATOM 935 O LYS A 61 -13.989 6.659 2.254 1.00 0.17 O ATOM 936 CB LYS A 61 -11.666 8.167 0.741 1.00 0.19 C ATOM 937 CG LYS A 61 -10.940 9.458 0.518 1.00 0.25 C ATOM 938 CD LYS A 61 -11.060 9.950 -0.917 1.00 0.39 C ATOM 939 CE LYS A 61 -12.486 10.364 -1.254 1.00 1.20 C ATOM 940 NZ LYS A 61 -12.607 10.841 -2.655 1.00 1.92 N1+ ATOM 0 H LYS A 61 -9.924 7.559 2.402 1.00 0.12 H new ATOM 0 HA LYS A 61 -12.539 8.778 2.583 1.00 0.14 H new ATOM 0 HB2 LYS A 61 -11.068 7.342 0.354 1.00 0.19 H new ATOM 0 HB3 LYS A 61 -12.600 8.174 0.180 1.00 0.19 H new ATOM 0 HG2 LYS A 61 -11.336 10.216 1.194 1.00 0.25 H new ATOM 0 HG3 LYS A 61 -9.887 9.328 0.768 1.00 0.25 H new ATOM 0 HD2 LYS A 61 -10.390 10.796 -1.069 1.00 0.39 H new ATOM 0 HD3 LYS A 61 -10.739 9.163 -1.599 1.00 0.39 H new ATOM 0 HE2 LYS A 61 -13.156 9.518 -1.099 1.00 1.20 H new ATOM 0 HE3 LYS A 61 -12.806 11.153 -0.573 1.00 1.20 H new ATOM 0 HZ1 LYS A 61 -13.593 11.113 -2.845 1.00 1.92 H new ATOM 0 HZ2 LYS A 61 -11.987 11.664 -2.796 1.00 1.92 H new ATOM 0 HZ3 LYS A 61 -12.326 10.080 -3.306 1.00 1.92 H new ATOM 954 N LEU A 62 -12.074 5.638 2.784 1.00 0.10 N ATOM 955 CA LEU A 62 -12.694 4.356 3.045 1.00 0.11 C ATOM 956 C LEU A 62 -13.174 4.368 4.457 1.00 0.12 C ATOM 957 O LEU A 62 -14.053 3.612 4.847 1.00 0.14 O ATOM 958 CB LEU A 62 -11.727 3.184 2.865 1.00 0.11 C ATOM 959 CG LEU A 62 -11.532 2.692 1.438 1.00 0.11 C ATOM 960 CD1 LEU A 62 -12.705 3.099 0.603 1.00 0.13 C ATOM 961 CD2 LEU A 62 -10.256 3.211 0.834 1.00 0.11 C ATOM 0 H LEU A 62 -11.064 5.654 2.927 1.00 0.10 H new ATOM 0 HA LEU A 62 -13.506 4.216 2.331 1.00 0.11 H new ATOM 0 HB2 LEU A 62 -10.755 3.476 3.263 1.00 0.11 H new ATOM 0 HB3 LEU A 62 -12.082 2.350 3.470 1.00 0.11 H new ATOM 0 HG LEU A 62 -11.458 1.605 1.463 1.00 0.11 H new ATOM 0 HD11 LEU A 62 -12.564 2.746 -0.419 1.00 0.13 H new ATOM 0 HD12 LEU A 62 -13.614 2.662 1.016 1.00 0.13 H new ATOM 0 HD13 LEU A 62 -12.792 4.186 0.603 1.00 0.13 H new ATOM 0 HD21 LEU A 62 -10.157 2.836 -0.184 1.00 0.11 H new ATOM 0 HD22 LEU A 62 -10.278 4.301 0.819 1.00 0.11 H new ATOM 0 HD23 LEU A 62 -9.408 2.873 1.430 1.00 0.11 H new ATOM 973 N GLU A 63 -12.514 5.210 5.222 1.00 0.11 N ATOM 974 CA GLU A 63 -12.841 5.428 6.605 1.00 0.14 C ATOM 975 C GLU A 63 -14.324 5.607 6.817 1.00 0.16 C ATOM 976 O GLU A 63 -14.961 6.445 6.177 1.00 0.20 O ATOM 977 CB GLU A 63 -12.108 6.636 7.133 1.00 0.16 C ATOM 978 CG GLU A 63 -10.815 6.292 7.837 1.00 0.17 C ATOM 979 CD GLU A 63 -10.414 7.309 8.882 1.00 0.85 C ATOM 980 OE1 GLU A 63 -11.289 8.067 9.351 1.00 1.29 O ATOM 981 OE2 GLU A 63 -9.232 7.331 9.271 1.00 1.75 O1- ATOM 0 H GLU A 63 -11.726 5.767 4.892 1.00 0.11 H new ATOM 0 HA GLU A 63 -12.529 4.538 7.151 1.00 0.14 H new ATOM 0 HB2 GLU A 63 -11.894 7.313 6.306 1.00 0.16 H new ATOM 0 HB3 GLU A 63 -12.758 7.173 7.824 1.00 0.16 H new ATOM 0 HG2 GLU A 63 -10.916 5.315 8.310 1.00 0.17 H new ATOM 0 HG3 GLU A 63 -10.018 6.207 7.098 1.00 0.17 H new ATOM 988 N GLY A 64 -14.864 4.811 7.716 1.00 0.18 N ATOM 989 CA GLY A 64 -16.272 4.864 7.983 1.00 0.20 C ATOM 990 C GLY A 64 -17.024 3.828 7.183 1.00 0.20 C ATOM 991 O GLY A 64 -18.174 3.522 7.480 1.00 0.26 O ATOM 0 H GLY A 64 -14.347 4.126 8.267 1.00 0.18 H new ATOM 0 HA2 GLY A 64 -16.448 4.703 9.047 1.00 0.20 H new ATOM 0 HA3 GLY A 64 -16.652 5.857 7.744 1.00 0.20 H new ATOM 995 N SER A 65 -16.365 3.289 6.169 1.00 0.16 N ATOM 996 CA SER A 65 -16.961 2.289 5.295 1.00 0.16 C ATOM 997 C SER A 65 -16.296 0.933 5.539 1.00 0.18 C ATOM 998 O SER A 65 -15.226 0.870 6.133 1.00 0.25 O ATOM 999 CB SER A 65 -16.770 2.738 3.848 1.00 0.19 C ATOM 1000 OG SER A 65 -17.083 4.112 3.705 1.00 0.27 O ATOM 0 H SER A 65 -15.404 3.531 5.929 1.00 0.16 H new ATOM 0 HA SER A 65 -18.026 2.185 5.501 1.00 0.16 H new ATOM 0 HB2 SER A 65 -15.740 2.561 3.540 1.00 0.19 H new ATOM 0 HB3 SER A 65 -17.406 2.145 3.191 1.00 0.19 H new ATOM 0 HG SER A 65 -16.953 4.382 2.772 1.00 0.27 H new ATOM 1006 N ARG A 66 -16.921 -0.149 5.083 1.00 0.21 N ATOM 1007 CA ARG A 66 -16.368 -1.490 5.283 1.00 0.22 C ATOM 1008 C ARG A 66 -15.121 -1.731 4.449 1.00 0.21 C ATOM 1009 O ARG A 66 -14.262 -2.532 4.818 1.00 0.24 O ATOM 1010 CB ARG A 66 -17.395 -2.557 4.960 1.00 0.26 C ATOM 1011 CG ARG A 66 -17.912 -2.492 3.545 1.00 0.47 C ATOM 1012 CD ARG A 66 -18.590 -3.788 3.158 1.00 0.47 C ATOM 1013 NE ARG A 66 -19.491 -3.636 2.017 1.00 1.46 N ATOM 1014 CZ ARG A 66 -19.648 -4.551 1.059 1.00 1.87 C ATOM 1015 NH1 ARG A 66 -18.945 -5.676 1.081 1.00 1.50 N1+ ATOM 1016 NH2 ARG A 66 -20.515 -4.339 0.078 1.00 3.05 N ATOM 0 H ARG A 66 -17.805 -0.127 4.575 1.00 0.21 H new ATOM 0 HA ARG A 66 -16.093 -1.552 6.336 1.00 0.22 H new ATOM 0 HB2 ARG A 66 -16.952 -3.538 5.131 1.00 0.26 H new ATOM 0 HB3 ARG A 66 -18.234 -2.461 5.649 1.00 0.26 H new ATOM 0 HG2 ARG A 66 -18.616 -1.666 3.448 1.00 0.47 H new ATOM 0 HG3 ARG A 66 -17.088 -2.290 2.861 1.00 0.47 H new ATOM 0 HD2 ARG A 66 -17.831 -4.533 2.919 1.00 0.47 H new ATOM 0 HD3 ARG A 66 -19.152 -4.168 4.011 1.00 0.47 H new ATOM 0 HE ARG A 66 -20.034 -2.775 1.949 1.00 1.46 H new ATOM 0 HH11 ARG A 66 -18.279 -5.846 1.834 1.00 1.50 H new ATOM 0 HH12 ARG A 66 -19.071 -6.371 0.345 1.00 1.50 H new ATOM 0 HH21 ARG A 66 -21.060 -3.477 0.057 1.00 3.05 H new ATOM 0 HH22 ARG A 66 -20.636 -5.038 -0.655 1.00 3.05 H new ATOM 1030 N GLU A 67 -15.025 -1.028 3.333 1.00 0.19 N ATOM 1031 CA GLU A 67 -13.876 -1.140 2.448 1.00 0.18 C ATOM 1032 C GLU A 67 -12.635 -0.797 3.204 1.00 0.15 C ATOM 1033 O GLU A 67 -11.603 -1.418 3.043 1.00 0.14 O ATOM 1034 CB GLU A 67 -14.043 -0.184 1.297 1.00 0.19 C ATOM 1035 CG GLU A 67 -14.437 -0.831 0.011 1.00 0.33 C ATOM 1036 CD GLU A 67 -13.368 -1.708 -0.604 1.00 1.54 C ATOM 1037 OE1 GLU A 67 -13.530 -2.944 -0.610 1.00 1.70 O ATOM 1038 OE2 GLU A 67 -12.341 -1.157 -1.052 1.00 2.51 O1- ATOM 0 H GLU A 67 -15.735 -0.368 3.016 1.00 0.19 H new ATOM 0 HA GLU A 67 -13.801 -2.159 2.069 1.00 0.18 H new ATOM 0 HB2 GLU A 67 -14.797 0.557 1.563 1.00 0.19 H new ATOM 0 HB3 GLU A 67 -13.106 0.353 1.148 1.00 0.19 H new ATOM 0 HG2 GLU A 67 -15.330 -1.433 0.180 1.00 0.33 H new ATOM 0 HG3 GLU A 67 -14.707 -0.054 -0.704 1.00 0.33 H new ATOM 1045 N HIS A 68 -12.789 0.196 4.046 1.00 0.14 N ATOM 1046 CA HIS A 68 -11.743 0.672 4.926 1.00 0.13 C ATOM 1047 C HIS A 68 -10.942 -0.430 5.535 1.00 0.14 C ATOM 1048 O HIS A 68 -9.758 -0.337 5.615 1.00 0.13 O ATOM 1049 CB HIS A 68 -12.337 1.442 6.063 1.00 0.15 C ATOM 1050 CG HIS A 68 -11.306 2.189 6.798 1.00 0.15 C ATOM 1051 ND1 HIS A 68 -10.575 3.212 6.385 1.00 0.17 N flip ATOM 1052 CD2 HIS A 68 -10.871 1.887 8.061 1.00 0.14 C flip ATOM 1053 CE1 HIS A 68 -9.704 3.529 7.374 1.00 0.17 C flip ATOM 1054 NE2 HIS A 68 -9.898 2.715 8.373 1.00 0.15 N flip ATOM 0 H HIS A 68 -13.665 0.709 4.143 1.00 0.14 H new ATOM 0 HA HIS A 68 -11.094 1.287 4.303 1.00 0.13 H new ATOM 0 HB2 HIS A 68 -13.089 2.134 5.683 1.00 0.15 H new ATOM 0 HB3 HIS A 68 -12.847 0.758 6.741 1.00 0.15 H new ATOM 0 HD1 HIS A 68 -10.653 3.679 5.482 1.00 0.17 H new ATOM 0 HD2 HIS A 68 -11.261 1.103 8.693 1.00 0.14 H new ATOM 0 HE1 HIS A 68 -8.972 4.323 7.340 1.00 0.17 H new ATOM 1063 N THR A 69 -11.610 -1.425 6.017 1.00 0.15 N ATOM 1064 CA THR A 69 -10.960 -2.554 6.648 1.00 0.16 C ATOM 1065 C THR A 69 -9.973 -3.204 5.715 1.00 0.15 C ATOM 1066 O THR A 69 -8.791 -3.376 6.003 1.00 0.15 O ATOM 1067 CB THR A 69 -12.005 -3.591 6.954 1.00 0.19 C ATOM 1068 OG1 THR A 69 -12.933 -3.106 7.934 1.00 0.22 O ATOM 1069 CG2 THR A 69 -11.363 -4.884 7.393 1.00 0.21 C ATOM 0 H THR A 69 -12.628 -1.490 5.990 1.00 0.15 H new ATOM 0 HA THR A 69 -10.448 -2.196 7.541 1.00 0.16 H new ATOM 0 HB THR A 69 -12.566 -3.793 6.041 1.00 0.19 H new ATOM 0 HG1 THR A 69 -13.605 -3.795 8.117 1.00 0.22 H new ATOM 0 HG21 THR A 69 -12.138 -5.620 7.609 1.00 0.21 H new ATOM 0 HG22 THR A 69 -10.718 -5.259 6.598 1.00 0.21 H new ATOM 0 HG23 THR A 69 -10.768 -4.709 8.290 1.00 0.21 H new ATOM 1077 N LEU A 70 -10.521 -3.516 4.585 1.00 0.15 N ATOM 1078 CA LEU A 70 -9.880 -4.237 3.540 1.00 0.16 C ATOM 1079 C LEU A 70 -8.783 -3.390 3.034 1.00 0.13 C ATOM 1080 O LEU A 70 -7.646 -3.803 2.890 1.00 0.12 O ATOM 1081 CB LEU A 70 -10.967 -4.510 2.482 1.00 0.18 C ATOM 1082 CG LEU A 70 -10.541 -4.770 1.034 1.00 0.20 C ATOM 1083 CD1 LEU A 70 -10.371 -3.464 0.269 1.00 0.19 C ATOM 1084 CD2 LEU A 70 -9.287 -5.624 0.991 1.00 0.21 C ATOM 0 H LEU A 70 -11.481 -3.259 4.357 1.00 0.15 H new ATOM 0 HA LEU A 70 -9.446 -5.188 3.850 1.00 0.16 H new ATOM 0 HB2 LEU A 70 -11.543 -5.373 2.816 1.00 0.18 H new ATOM 0 HB3 LEU A 70 -11.645 -3.656 2.478 1.00 0.18 H new ATOM 0 HG LEU A 70 -11.334 -5.328 0.536 1.00 0.20 H new ATOM 0 HD11 LEU A 70 -10.068 -3.679 -0.756 1.00 0.19 H new ATOM 0 HD12 LEU A 70 -11.316 -2.921 0.262 1.00 0.19 H new ATOM 0 HD13 LEU A 70 -9.607 -2.856 0.753 1.00 0.19 H new ATOM 0 HD21 LEU A 70 -9.000 -5.798 -0.046 1.00 0.21 H new ATOM 0 HD22 LEU A 70 -8.478 -5.109 1.510 1.00 0.21 H new ATOM 0 HD23 LEU A 70 -9.481 -6.579 1.479 1.00 0.21 H new ATOM 1096 N ALA A 71 -9.155 -2.180 2.878 1.00 0.11 N ATOM 1097 CA ALA A 71 -8.349 -1.204 2.265 1.00 0.09 C ATOM 1098 C ALA A 71 -7.342 -0.640 3.238 1.00 0.07 C ATOM 1099 O ALA A 71 -6.346 -0.100 2.836 1.00 0.06 O ATOM 1100 CB ALA A 71 -9.260 -0.149 1.719 1.00 0.10 C ATOM 0 H ALA A 71 -10.062 -1.830 3.185 1.00 0.11 H new ATOM 0 HA ALA A 71 -7.766 -1.640 1.454 1.00 0.09 H new ATOM 0 HB1 ALA A 71 -8.668 0.628 1.235 1.00 0.10 H new ATOM 0 HB2 ALA A 71 -9.938 -0.595 0.992 1.00 0.10 H new ATOM 0 HB3 ALA A 71 -9.838 0.290 2.533 1.00 0.10 H new ATOM 1106 N LYS A 72 -7.609 -0.767 4.518 1.00 0.08 N ATOM 1107 CA LYS A 72 -6.663 -0.430 5.532 1.00 0.09 C ATOM 1108 C LYS A 72 -5.684 -1.532 5.565 1.00 0.10 C ATOM 1109 O LYS A 72 -4.504 -1.345 5.790 1.00 0.10 O ATOM 1110 CB LYS A 72 -7.343 -0.340 6.868 1.00 0.11 C ATOM 1111 CG LYS A 72 -6.409 0.088 7.952 1.00 0.14 C ATOM 1112 CD LYS A 72 -7.095 1.040 8.895 1.00 0.17 C ATOM 1113 CE LYS A 72 -6.413 1.105 10.253 1.00 0.22 C ATOM 1114 NZ LYS A 72 -6.481 -0.188 10.981 1.00 1.35 N1+ ATOM 0 H LYS A 72 -8.499 -1.111 4.877 1.00 0.08 H new ATOM 0 HA LYS A 72 -6.193 0.531 5.322 1.00 0.09 H new ATOM 0 HB2 LYS A 72 -8.171 0.366 6.805 1.00 0.11 H new ATOM 0 HB3 LYS A 72 -7.770 -1.310 7.122 1.00 0.11 H new ATOM 0 HG2 LYS A 72 -6.055 -0.785 8.501 1.00 0.14 H new ATOM 0 HG3 LYS A 72 -5.532 0.567 7.516 1.00 0.14 H new ATOM 0 HD2 LYS A 72 -7.112 2.036 8.452 1.00 0.17 H new ATOM 0 HD3 LYS A 72 -8.132 0.732 9.027 1.00 0.17 H new ATOM 0 HE2 LYS A 72 -5.369 1.390 10.120 1.00 0.22 H new ATOM 0 HE3 LYS A 72 -6.881 1.883 10.855 1.00 0.22 H new ATOM 0 HZ1 LYS A 72 -6.339 -0.022 11.998 1.00 1.35 H new ATOM 0 HZ2 LYS A 72 -7.413 -0.624 10.828 1.00 1.35 H new ATOM 0 HZ3 LYS A 72 -5.739 -0.825 10.628 1.00 1.35 H new ATOM 1128 N SER A 73 -6.208 -2.699 5.306 1.00 0.10 N ATOM 1129 CA SER A 73 -5.378 -3.857 5.257 1.00 0.12 C ATOM 1130 C SER A 73 -4.595 -3.873 3.947 1.00 0.11 C ATOM 1131 O SER A 73 -3.591 -4.567 3.822 1.00 0.13 O ATOM 1132 CB SER A 73 -6.202 -5.134 5.442 1.00 0.16 C ATOM 1133 OG SER A 73 -5.381 -6.287 5.474 1.00 1.18 O ATOM 0 H SER A 73 -7.198 -2.866 5.128 1.00 0.10 H new ATOM 0 HA SER A 73 -4.666 -3.819 6.081 1.00 0.12 H new ATOM 0 HB2 SER A 73 -6.773 -5.068 6.368 1.00 0.16 H new ATOM 0 HB3 SER A 73 -6.923 -5.223 4.629 1.00 0.16 H new ATOM 0 HG SER A 73 -5.940 -7.083 5.595 1.00 1.18 H new ATOM 1139 N LYS A 74 -5.070 -3.106 2.967 1.00 0.09 N ATOM 1140 CA LYS A 74 -4.332 -2.871 1.753 1.00 0.08 C ATOM 1141 C LYS A 74 -3.362 -1.762 1.958 1.00 0.06 C ATOM 1142 O LYS A 74 -2.172 -1.885 1.715 1.00 0.05 O ATOM 1143 CB LYS A 74 -5.280 -2.478 0.666 1.00 0.08 C ATOM 1144 CG LYS A 74 -6.296 -3.531 0.419 1.00 0.10 C ATOM 1145 CD LYS A 74 -7.293 -3.057 -0.562 1.00 0.12 C ATOM 1146 CE LYS A 74 -6.919 -3.573 -1.904 1.00 0.22 C ATOM 1147 NZ LYS A 74 -7.149 -5.036 -2.049 1.00 1.02 N1+ ATOM 0 H LYS A 74 -5.975 -2.637 3.003 1.00 0.09 H new ATOM 0 HA LYS A 74 -3.799 -3.782 1.480 1.00 0.08 H new ATOM 0 HB2 LYS A 74 -5.778 -1.547 0.936 1.00 0.08 H new ATOM 0 HB3 LYS A 74 -4.723 -2.287 -0.251 1.00 0.08 H new ATOM 0 HG2 LYS A 74 -5.812 -4.434 0.049 1.00 0.10 H new ATOM 0 HG3 LYS A 74 -6.791 -3.795 1.353 1.00 0.10 H new ATOM 0 HD2 LYS A 74 -8.289 -3.404 -0.287 1.00 0.12 H new ATOM 0 HD3 LYS A 74 -7.326 -1.968 -0.571 1.00 0.12 H new ATOM 0 HE2 LYS A 74 -7.494 -3.043 -2.664 1.00 0.22 H new ATOM 0 HE3 LYS A 74 -5.867 -3.356 -2.091 1.00 0.22 H new ATOM 0 HZ1 LYS A 74 -6.363 -5.460 -2.582 1.00 1.02 H new ATOM 0 HZ2 LYS A 74 -7.204 -5.474 -1.107 1.00 1.02 H new ATOM 0 HZ3 LYS A 74 -8.041 -5.198 -2.559 1.00 1.02 H new ATOM 1161 N TYR A 75 -3.918 -0.673 2.410 1.00 0.05 N ATOM 1162 CA TYR A 75 -3.191 0.520 2.683 1.00 0.04 C ATOM 1163 C TYR A 75 -2.013 0.235 3.578 1.00 0.05 C ATOM 1164 O TYR A 75 -0.888 0.520 3.225 1.00 0.05 O ATOM 1165 CB TYR A 75 -4.088 1.525 3.381 1.00 0.05 C ATOM 1166 CG TYR A 75 -3.272 2.542 4.127 1.00 0.05 C ATOM 1167 CD1 TYR A 75 -3.089 2.442 5.493 1.00 0.09 C ATOM 1168 CD2 TYR A 75 -2.626 3.561 3.444 1.00 0.07 C ATOM 1169 CE1 TYR A 75 -2.282 3.338 6.165 1.00 0.15 C ATOM 1170 CE2 TYR A 75 -1.825 4.466 4.099 1.00 0.13 C ATOM 1171 CZ TYR A 75 -1.652 4.352 5.463 1.00 0.08 C ATOM 1172 OH TYR A 75 -0.843 5.245 6.130 1.00 0.25 O ATOM 0 H TYR A 75 -4.917 -0.596 2.602 1.00 0.05 H new ATOM 0 HA TYR A 75 -2.838 0.922 1.733 1.00 0.04 H new ATOM 0 HB2 TYR A 75 -4.720 2.026 2.647 1.00 0.05 H new ATOM 0 HB3 TYR A 75 -4.752 1.007 4.073 1.00 0.05 H new ATOM 0 HD1 TYR A 75 -3.583 1.654 6.041 1.00 0.09 H new ATOM 0 HD2 TYR A 75 -2.755 3.646 2.375 1.00 0.07 H new ATOM 0 HE1 TYR A 75 -2.143 3.249 7.232 1.00 0.15 H new ATOM 0 HE2 TYR A 75 -1.336 5.258 3.551 1.00 0.13 H new ATOM 0 HH TYR A 75 -0.476 5.893 5.493 1.00 0.25 H new ATOM 1182 N ASP A 76 -2.297 -0.352 4.732 1.00 0.06 N ATOM 1183 CA ASP A 76 -1.309 -0.501 5.780 1.00 0.08 C ATOM 1184 C ASP A 76 -0.223 -1.394 5.264 1.00 0.09 C ATOM 1185 O ASP A 76 0.956 -1.239 5.553 1.00 0.13 O ATOM 1186 CB ASP A 76 -1.908 -1.157 7.018 1.00 0.13 C ATOM 1187 CG ASP A 76 -1.489 -0.473 8.305 1.00 0.39 C ATOM 1188 OD1 ASP A 76 -2.270 0.349 8.829 1.00 0.56 O ATOM 1189 OD2 ASP A 76 -0.365 -0.733 8.789 1.00 0.65 O1- ATOM 0 H ASP A 76 -3.214 -0.735 4.963 1.00 0.06 H new ATOM 0 HA ASP A 76 -0.935 0.486 6.053 1.00 0.08 H new ATOM 0 HB2 ASP A 76 -2.995 -1.143 6.941 1.00 0.13 H new ATOM 0 HB3 ASP A 76 -1.605 -2.203 7.052 1.00 0.13 H new ATOM 1194 N SER A 77 -0.684 -2.313 4.456 1.00 0.07 N ATOM 1195 CA SER A 77 0.126 -3.310 3.819 1.00 0.07 C ATOM 1196 C SER A 77 1.087 -2.622 2.883 1.00 0.06 C ATOM 1197 O SER A 77 2.307 -2.712 3.014 1.00 0.06 O ATOM 1198 CB SER A 77 -0.827 -4.216 3.044 1.00 0.08 C ATOM 1199 OG SER A 77 -0.162 -5.187 2.272 1.00 0.10 O ATOM 0 H SER A 77 -1.673 -2.387 4.217 1.00 0.07 H new ATOM 0 HA SER A 77 0.704 -3.894 4.535 1.00 0.07 H new ATOM 0 HB2 SER A 77 -1.496 -4.714 3.746 1.00 0.08 H new ATOM 0 HB3 SER A 77 -1.449 -3.604 2.390 1.00 0.08 H new ATOM 0 HG SER A 77 0.807 -5.059 2.349 1.00 0.10 H new ATOM 1205 N LEU A 78 0.490 -1.859 2.004 1.00 0.04 N ATOM 1206 CA LEU A 78 1.159 -1.172 0.945 1.00 0.04 C ATOM 1207 C LEU A 78 2.078 -0.115 1.536 1.00 0.04 C ATOM 1208 O LEU A 78 3.198 0.112 1.084 1.00 0.04 O ATOM 1209 CB LEU A 78 0.045 -0.566 0.112 1.00 0.03 C ATOM 1210 CG LEU A 78 0.435 0.101 -1.184 1.00 0.03 C ATOM 1211 CD1 LEU A 78 0.480 1.579 -0.946 1.00 0.03 C ATOM 1212 CD2 LEU A 78 1.772 -0.410 -1.671 1.00 0.04 C ATOM 0 H LEU A 78 -0.517 -1.697 2.013 1.00 0.04 H new ATOM 0 HA LEU A 78 1.789 -1.818 0.333 1.00 0.04 H new ATOM 0 HB2 LEU A 78 -0.672 -1.354 -0.117 1.00 0.03 H new ATOM 0 HB3 LEU A 78 -0.474 0.169 0.727 1.00 0.03 H new ATOM 0 HG LEU A 78 -0.296 -0.129 -1.959 1.00 0.03 H new ATOM 0 HD11 LEU A 78 0.760 2.088 -1.868 1.00 0.03 H new ATOM 0 HD12 LEU A 78 -0.502 1.926 -0.624 1.00 0.03 H new ATOM 0 HD13 LEU A 78 1.215 1.801 -0.172 1.00 0.03 H new ATOM 0 HD21 LEU A 78 2.032 0.085 -2.607 1.00 0.04 H new ATOM 0 HD22 LEU A 78 2.537 -0.198 -0.924 1.00 0.04 H new ATOM 0 HD23 LEU A 78 1.713 -1.486 -1.834 1.00 0.04 H new ATOM 1224 N ALA A 79 1.580 0.468 2.596 1.00 0.04 N ATOM 1225 CA ALA A 79 2.264 1.487 3.348 1.00 0.04 C ATOM 1226 C ALA A 79 3.474 0.917 4.003 1.00 0.05 C ATOM 1227 O ALA A 79 4.493 1.567 4.102 1.00 0.07 O ATOM 1228 CB ALA A 79 1.305 2.068 4.381 1.00 0.05 C ATOM 0 H ALA A 79 0.659 0.239 2.971 1.00 0.04 H new ATOM 0 HA ALA A 79 2.592 2.284 2.680 1.00 0.04 H new ATOM 0 HB1 ALA A 79 1.814 2.841 4.956 1.00 0.05 H new ATOM 0 HB2 ALA A 79 0.443 2.501 3.874 1.00 0.05 H new ATOM 0 HB3 ALA A 79 0.971 1.277 5.053 1.00 0.05 H new ATOM 1234 N THR A 80 3.368 -0.315 4.393 1.00 0.05 N ATOM 1235 CA THR A 80 4.458 -0.997 5.020 1.00 0.05 C ATOM 1236 C THR A 80 5.497 -1.397 3.994 1.00 0.05 C ATOM 1237 O THR A 80 6.683 -1.326 4.252 1.00 0.05 O ATOM 1238 CB THR A 80 3.949 -2.239 5.712 1.00 0.06 C ATOM 1239 OG1 THR A 80 3.082 -1.882 6.798 1.00 0.07 O ATOM 1240 CG2 THR A 80 5.103 -3.078 6.223 1.00 0.07 C ATOM 0 H THR A 80 2.523 -0.877 4.286 1.00 0.05 H new ATOM 0 HA THR A 80 4.914 -0.324 5.746 1.00 0.05 H new ATOM 0 HB THR A 80 3.386 -2.828 4.988 1.00 0.06 H new ATOM 0 HG1 THR A 80 2.148 -1.979 6.517 1.00 0.07 H new ATOM 0 HG21 THR A 80 4.715 -3.968 6.718 1.00 0.07 H new ATOM 0 HG22 THR A 80 5.735 -3.375 5.386 1.00 0.07 H new ATOM 0 HG23 THR A 80 5.690 -2.495 6.933 1.00 0.07 H new ATOM 1248 N GLN A 81 5.039 -1.804 2.824 1.00 0.05 N ATOM 1249 CA GLN A 81 5.880 -2.255 1.787 1.00 0.05 C ATOM 1250 C GLN A 81 6.696 -1.128 1.297 1.00 0.05 C ATOM 1251 O GLN A 81 7.884 -1.271 1.041 1.00 0.05 O ATOM 1252 CB GLN A 81 4.999 -2.818 0.705 1.00 0.05 C ATOM 1253 CG GLN A 81 4.350 -4.061 1.220 1.00 0.05 C ATOM 1254 CD GLN A 81 3.068 -4.430 0.569 1.00 0.07 C ATOM 1255 OE1 GLN A 81 2.220 -4.980 1.392 1.00 0.09 O flip ATOM 1256 NE2 GLN A 81 2.840 -4.204 -0.611 1.00 0.07 N flip ATOM 0 H GLN A 81 4.047 -1.822 2.587 1.00 0.05 H new ATOM 0 HA GLN A 81 6.566 -3.029 2.131 1.00 0.05 H new ATOM 0 HB2 GLN A 81 4.243 -2.089 0.415 1.00 0.05 H new ATOM 0 HB3 GLN A 81 5.587 -3.039 -0.186 1.00 0.05 H new ATOM 0 HG2 GLN A 81 5.048 -4.890 1.103 1.00 0.05 H new ATOM 0 HG3 GLN A 81 4.173 -3.941 2.289 1.00 0.05 H new ATOM 0 HE21 GLN A 81 3.555 -3.770 -1.195 1.00 0.07 H new ATOM 0 HE22 GLN A 81 1.935 -4.450 -1.012 1.00 0.07 H new ATOM 1265 N ILE A 82 6.069 0.015 1.206 1.00 0.04 N ATOM 1266 CA ILE A 82 6.820 1.156 0.848 1.00 0.04 C ATOM 1267 C ILE A 82 7.643 1.617 2.047 1.00 0.05 C ATOM 1268 O ILE A 82 8.815 1.857 1.899 1.00 0.05 O ATOM 1269 CB ILE A 82 5.988 2.338 0.284 1.00 0.05 C ATOM 1270 CG1 ILE A 82 5.251 3.091 1.351 1.00 0.05 C ATOM 1271 CG2 ILE A 82 4.997 1.920 -0.772 1.00 0.05 C ATOM 1272 CD1 ILE A 82 5.997 4.316 1.779 1.00 0.06 C ATOM 0 H ILE A 82 5.074 0.165 1.371 1.00 0.04 H new ATOM 0 HA ILE A 82 7.463 0.844 0.025 1.00 0.04 H new ATOM 0 HB ILE A 82 6.733 2.991 -0.171 1.00 0.05 H new ATOM 0 HG12 ILE A 82 4.266 3.375 0.981 1.00 0.05 H new ATOM 0 HG13 ILE A 82 5.093 2.441 2.212 1.00 0.05 H new ATOM 0 HG21 ILE A 82 4.449 2.794 -1.123 1.00 0.05 H new ATOM 0 HG22 ILE A 82 5.527 1.464 -1.608 1.00 0.05 H new ATOM 0 HG23 ILE A 82 4.297 1.199 -0.349 1.00 0.05 H new ATOM 0 HD11 ILE A 82 5.431 4.835 2.553 1.00 0.06 H new ATOM 0 HD12 ILE A 82 6.972 4.029 2.173 1.00 0.06 H new ATOM 0 HD13 ILE A 82 6.132 4.978 0.923 1.00 0.06 H new ATOM 1284 N LYS A 83 7.024 1.722 3.237 1.00 0.05 N ATOM 1285 CA LYS A 83 7.727 2.143 4.458 1.00 0.05 C ATOM 1286 C LYS A 83 8.944 1.297 4.739 1.00 0.05 C ATOM 1287 O LYS A 83 9.908 1.752 5.340 1.00 0.06 O ATOM 1288 CB LYS A 83 6.792 2.069 5.654 1.00 0.06 C ATOM 1289 CG LYS A 83 6.440 3.427 6.196 1.00 0.10 C ATOM 1290 CD LYS A 83 5.696 4.215 5.152 1.00 0.12 C ATOM 1291 CE LYS A 83 5.748 5.691 5.430 1.00 0.20 C ATOM 1292 NZ LYS A 83 5.113 6.049 6.725 1.00 0.95 N1+ ATOM 0 H LYS A 83 6.034 1.520 3.377 1.00 0.05 H new ATOM 0 HA LYS A 83 8.055 3.169 4.294 1.00 0.05 H new ATOM 0 HB2 LYS A 83 5.879 1.549 5.365 1.00 0.06 H new ATOM 0 HB3 LYS A 83 7.260 1.478 6.441 1.00 0.06 H new ATOM 0 HG2 LYS A 83 5.828 3.324 7.092 1.00 0.10 H new ATOM 0 HG3 LYS A 83 7.346 3.958 6.489 1.00 0.10 H new ATOM 0 HD2 LYS A 83 6.124 4.014 4.170 1.00 0.12 H new ATOM 0 HD3 LYS A 83 4.657 3.887 5.120 1.00 0.12 H new ATOM 0 HE2 LYS A 83 6.787 6.020 5.435 1.00 0.20 H new ATOM 0 HE3 LYS A 83 5.248 6.227 4.623 1.00 0.20 H new ATOM 0 HZ1 LYS A 83 5.130 7.082 6.846 1.00 0.95 H new ATOM 0 HZ2 LYS A 83 4.128 5.715 6.733 1.00 0.95 H new ATOM 0 HZ3 LYS A 83 5.636 5.601 7.504 1.00 0.95 H new ATOM 1306 N ALA A 84 8.859 0.064 4.337 1.00 0.05 N ATOM 1307 CA ALA A 84 9.954 -0.849 4.387 1.00 0.05 C ATOM 1308 C ALA A 84 11.012 -0.423 3.448 1.00 0.04 C ATOM 1309 O ALA A 84 12.189 -0.354 3.787 1.00 0.05 O ATOM 1310 CB ALA A 84 9.451 -2.159 3.930 1.00 0.05 C ATOM 0 H ALA A 84 8.004 -0.342 3.956 1.00 0.05 H new ATOM 0 HA ALA A 84 10.359 -0.891 5.398 1.00 0.05 H new ATOM 0 HB1 ALA A 84 10.261 -2.888 3.953 1.00 0.05 H new ATOM 0 HB2 ALA A 84 8.646 -2.489 4.587 1.00 0.05 H new ATOM 0 HB3 ALA A 84 9.074 -2.069 2.911 1.00 0.05 H new ATOM 1316 N ILE A 85 10.571 -0.150 2.250 1.00 0.04 N ATOM 1317 CA ILE A 85 11.444 0.290 1.239 1.00 0.04 C ATOM 1318 C ILE A 85 12.091 1.547 1.701 1.00 0.04 C ATOM 1319 O ILE A 85 13.292 1.704 1.616 1.00 0.05 O ATOM 1320 CB ILE A 85 10.689 0.532 -0.065 1.00 0.04 C ATOM 1321 CG1 ILE A 85 10.278 -0.802 -0.643 1.00 0.04 C ATOM 1322 CG2 ILE A 85 11.527 1.350 -1.023 1.00 0.04 C ATOM 1323 CD1 ILE A 85 9.330 -0.701 -1.801 1.00 0.04 C ATOM 0 H ILE A 85 9.595 -0.232 1.965 1.00 0.04 H new ATOM 0 HA ILE A 85 12.197 -0.474 1.045 1.00 0.04 H new ATOM 0 HB ILE A 85 9.787 1.114 0.122 1.00 0.04 H new ATOM 0 HG12 ILE A 85 11.171 -1.338 -0.964 1.00 0.04 H new ATOM 0 HG13 ILE A 85 9.814 -1.399 0.142 1.00 0.04 H new ATOM 0 HG21 ILE A 85 10.971 1.511 -1.946 1.00 0.04 H new ATOM 0 HG22 ILE A 85 11.764 2.312 -0.569 1.00 0.04 H new ATOM 0 HG23 ILE A 85 12.451 0.816 -1.245 1.00 0.04 H new ATOM 0 HD11 ILE A 85 9.084 -1.701 -2.158 1.00 0.04 H new ATOM 0 HD12 ILE A 85 8.419 -0.195 -1.482 1.00 0.04 H new ATOM 0 HD13 ILE A 85 9.798 -0.133 -2.606 1.00 0.04 H new ATOM 1335 N GLN A 86 11.271 2.394 2.274 1.00 0.04 N ATOM 1336 CA GLN A 86 11.698 3.632 2.790 1.00 0.05 C ATOM 1337 C GLN A 86 12.714 3.374 3.830 1.00 0.05 C ATOM 1338 O GLN A 86 13.782 3.891 3.750 1.00 0.07 O ATOM 1339 CB GLN A 86 10.538 4.373 3.404 1.00 0.06 C ATOM 1340 CG GLN A 86 9.404 4.525 2.441 1.00 0.06 C ATOM 1341 CD GLN A 86 8.970 5.947 2.244 1.00 0.07 C ATOM 1342 OE1 GLN A 86 9.578 6.586 1.282 1.00 0.09 O flip ATOM 1343 NE2 GLN A 86 8.102 6.462 2.948 1.00 0.08 N flip ATOM 0 H GLN A 86 10.272 2.220 2.387 1.00 0.04 H new ATOM 0 HA GLN A 86 12.113 4.239 1.986 1.00 0.05 H new ATOM 0 HB2 GLN A 86 10.194 3.839 4.290 1.00 0.06 H new ATOM 0 HB3 GLN A 86 10.869 5.358 3.734 1.00 0.06 H new ATOM 0 HG2 GLN A 86 9.697 4.107 1.478 1.00 0.06 H new ATOM 0 HG3 GLN A 86 8.555 3.941 2.797 1.00 0.06 H new ATOM 0 HE21 GLN A 86 7.657 5.919 3.688 1.00 0.08 H new ATOM 0 HE22 GLN A 86 7.828 7.432 2.792 1.00 0.08 H new ATOM 1352 N ASP A 87 12.362 2.510 4.763 1.00 0.05 N ATOM 1353 CA ASP A 87 13.236 2.163 5.879 1.00 0.06 C ATOM 1354 C ASP A 87 14.611 1.886 5.376 1.00 0.06 C ATOM 1355 O ASP A 87 15.572 2.547 5.728 1.00 0.08 O ATOM 1356 CB ASP A 87 12.785 0.887 6.586 1.00 0.08 C ATOM 1357 CG ASP A 87 13.057 0.922 8.080 1.00 0.20 C ATOM 1358 OD1 ASP A 87 12.188 1.406 8.842 1.00 0.40 O ATOM 1359 OD2 ASP A 87 14.134 0.458 8.505 1.00 0.39 O1- ATOM 0 H ASP A 87 11.464 2.027 4.773 1.00 0.05 H new ATOM 0 HA ASP A 87 13.205 3.007 6.568 1.00 0.06 H new ATOM 0 HB2 ASP A 87 11.718 0.740 6.418 1.00 0.08 H new ATOM 0 HB3 ASP A 87 13.298 0.031 6.147 1.00 0.08 H new ATOM 1364 N VAL A 88 14.682 0.916 4.516 1.00 0.04 N ATOM 1365 CA VAL A 88 15.950 0.425 4.079 1.00 0.04 C ATOM 1366 C VAL A 88 16.606 1.422 3.109 1.00 0.04 C ATOM 1367 O VAL A 88 17.783 1.709 3.241 1.00 0.05 O ATOM 1368 CB VAL A 88 15.817 -0.985 3.487 1.00 0.04 C ATOM 1369 CG1 VAL A 88 14.796 -1.790 4.276 1.00 0.04 C ATOM 1370 CG2 VAL A 88 15.438 -0.926 2.044 1.00 0.04 C ATOM 0 H VAL A 88 13.874 0.449 4.103 1.00 0.04 H new ATOM 0 HA VAL A 88 16.613 0.336 4.939 1.00 0.04 H new ATOM 0 HB VAL A 88 16.785 -1.480 3.559 1.00 0.04 H new ATOM 0 HG11 VAL A 88 14.710 -2.788 3.847 1.00 0.04 H new ATOM 0 HG12 VAL A 88 15.118 -1.868 5.315 1.00 0.04 H new ATOM 0 HG13 VAL A 88 13.828 -1.292 4.233 1.00 0.04 H new ATOM 0 HG21 VAL A 88 15.350 -1.938 1.649 1.00 0.04 H new ATOM 0 HG22 VAL A 88 14.483 -0.412 1.939 1.00 0.04 H new ATOM 0 HG23 VAL A 88 16.204 -0.385 1.488 1.00 0.04 H new ATOM 1380 N ASN A 89 15.820 2.006 2.190 1.00 0.05 N ATOM 1381 CA ASN A 89 16.275 3.076 1.302 1.00 0.06 C ATOM 1382 C ASN A 89 16.768 4.245 2.110 1.00 0.07 C ATOM 1383 O ASN A 89 17.656 4.992 1.701 1.00 0.09 O ATOM 1384 CB ASN A 89 15.103 3.548 0.458 1.00 0.06 C ATOM 1385 CG ASN A 89 14.766 2.606 -0.663 1.00 0.06 C ATOM 1386 OD1 ASN A 89 15.226 1.475 -0.696 1.00 0.05 O ATOM 1387 ND2 ASN A 89 13.912 3.057 -1.558 1.00 0.08 N ATOM 0 H ASN A 89 14.845 1.744 2.045 1.00 0.05 H new ATOM 0 HA ASN A 89 17.080 2.696 0.674 1.00 0.06 H new ATOM 0 HB2 ASN A 89 14.229 3.670 1.097 1.00 0.06 H new ATOM 0 HB3 ASN A 89 15.334 4.529 0.043 1.00 0.06 H new ATOM 0 HD21 ASN A 89 13.607 2.453 -2.321 1.00 0.08 H new ATOM 0 HD22 ASN A 89 13.556 4.010 -1.488 1.00 0.08 H new ATOM 1394 N ALA A 90 16.171 4.370 3.271 1.00 0.07 N ATOM 1395 CA ALA A 90 16.430 5.465 4.179 1.00 0.08 C ATOM 1396 C ALA A 90 17.773 5.270 4.824 1.00 0.09 C ATOM 1397 O ALA A 90 18.335 6.173 5.440 1.00 0.12 O ATOM 1398 CB ALA A 90 15.338 5.510 5.221 1.00 0.09 C ATOM 0 H ALA A 90 15.481 3.704 3.618 1.00 0.07 H new ATOM 0 HA ALA A 90 16.439 6.411 3.637 1.00 0.08 H new ATOM 0 HB1 ALA A 90 15.526 6.333 5.910 1.00 0.09 H new ATOM 0 HB2 ALA A 90 14.375 5.658 4.733 1.00 0.09 H new ATOM 0 HB3 ALA A 90 15.324 4.571 5.774 1.00 0.09 H new ATOM 1404 N GLN A 91 18.273 4.066 4.670 1.00 0.07 N ATOM 1405 CA GLN A 91 19.546 3.691 5.204 1.00 0.08 C ATOM 1406 C GLN A 91 20.627 4.009 4.208 1.00 0.08 C ATOM 1407 O GLN A 91 21.769 4.140 4.568 1.00 0.10 O ATOM 1408 CB GLN A 91 19.549 2.211 5.567 1.00 0.07 C ATOM 1409 CG GLN A 91 18.453 1.802 6.536 1.00 0.08 C ATOM 1410 CD GLN A 91 18.180 2.818 7.628 1.00 0.11 C ATOM 1411 OE1 GLN A 91 18.838 2.869 8.651 1.00 0.25 O ATOM 1412 NE2 GLN A 91 17.167 3.602 7.423 1.00 0.14 N ATOM 0 H GLN A 91 17.797 3.318 4.165 1.00 0.07 H new ATOM 0 HA GLN A 91 19.739 4.259 6.114 1.00 0.08 H new ATOM 0 HB2 GLN A 91 19.447 1.625 4.654 1.00 0.07 H new ATOM 0 HB3 GLN A 91 20.516 1.958 6.002 1.00 0.07 H new ATOM 0 HG2 GLN A 91 17.534 1.631 5.976 1.00 0.08 H new ATOM 0 HG3 GLN A 91 18.727 0.853 6.998 1.00 0.08 H new ATOM 0 HE21 GLN A 91 16.637 3.533 6.554 1.00 0.14 H new ATOM 0 HE22 GLN A 91 16.901 4.287 8.130 1.00 0.14 H new ATOM 1421 N PHE A 92 20.251 4.157 2.959 1.00 0.08 N ATOM 1422 CA PHE A 92 21.207 4.525 1.917 1.00 0.09 C ATOM 1423 C PHE A 92 21.190 5.995 1.636 1.00 0.11 C ATOM 1424 O PHE A 92 20.215 6.698 1.896 1.00 0.12 O ATOM 1425 CB PHE A 92 20.940 3.783 0.607 1.00 0.09 C ATOM 1426 CG PHE A 92 20.834 2.324 0.772 1.00 0.07 C ATOM 1427 CD1 PHE A 92 21.905 1.500 0.521 1.00 0.07 C ATOM 1428 CD2 PHE A 92 19.662 1.780 1.209 1.00 0.06 C ATOM 1429 CE1 PHE A 92 21.799 0.156 0.712 1.00 0.08 C ATOM 1430 CE2 PHE A 92 19.543 0.440 1.398 1.00 0.06 C ATOM 1431 CZ PHE A 92 20.616 -0.376 1.154 1.00 0.06 C ATOM 0 H PHE A 92 19.294 4.031 2.631 1.00 0.08 H new ATOM 0 HA PHE A 92 22.186 4.240 2.303 1.00 0.09 H new ATOM 0 HB2 PHE A 92 20.017 4.159 0.167 1.00 0.09 H new ATOM 0 HB3 PHE A 92 21.742 4.004 -0.097 1.00 0.09 H new ATOM 0 HD1 PHE A 92 22.836 1.921 0.170 1.00 0.07 H new ATOM 0 HD2 PHE A 92 18.817 2.423 1.407 1.00 0.06 H new ATOM 0 HE1 PHE A 92 22.644 -0.488 0.516 1.00 0.08 H new ATOM 0 HE2 PHE A 92 18.608 0.020 1.739 1.00 0.06 H new ATOM 0 HZ PHE A 92 20.529 -1.441 1.310 1.00 0.06 H new ATOM 1441 N GLU A 93 22.311 6.432 1.096 1.00 0.12 N ATOM 1442 CA GLU A 93 22.491 7.784 0.667 1.00 0.14 C ATOM 1443 C GLU A 93 21.483 8.108 -0.421 1.00 0.14 C ATOM 1444 O GLU A 93 21.116 9.262 -0.636 1.00 0.16 O ATOM 1445 CB GLU A 93 23.909 7.977 0.166 1.00 0.16 C ATOM 1446 CG GLU A 93 24.961 7.668 1.219 1.00 0.17 C ATOM 1447 CD GLU A 93 26.189 8.540 1.080 1.00 0.22 C ATOM 1448 OE1 GLU A 93 26.070 9.770 1.269 1.00 0.45 O ATOM 1449 OE2 GLU A 93 27.280 7.999 0.798 1.00 0.37 O1- ATOM 0 H GLU A 93 23.128 5.840 0.946 1.00 0.12 H new ATOM 0 HA GLU A 93 22.328 8.462 1.505 1.00 0.14 H new ATOM 0 HB2 GLU A 93 24.072 7.336 -0.701 1.00 0.16 H new ATOM 0 HB3 GLU A 93 24.032 9.006 -0.171 1.00 0.16 H new ATOM 0 HG2 GLU A 93 24.530 7.807 2.211 1.00 0.17 H new ATOM 0 HG3 GLU A 93 25.252 6.620 1.142 1.00 0.17 H new ATOM 1456 N LYS A 94 21.060 7.056 -1.110 1.00 0.13 N ATOM 1457 CA LYS A 94 19.949 7.114 -2.034 1.00 0.14 C ATOM 1458 C LYS A 94 19.246 5.779 -2.048 1.00 0.12 C ATOM 1459 O LYS A 94 19.883 4.735 -1.933 1.00 0.12 O ATOM 1460 CB LYS A 94 20.341 7.512 -3.455 1.00 0.21 C ATOM 1461 CG LYS A 94 21.819 7.425 -3.801 1.00 0.75 C ATOM 1462 CD LYS A 94 22.077 8.048 -5.167 1.00 1.25 C ATOM 1463 CE LYS A 94 23.489 7.794 -5.666 1.00 2.08 C ATOM 1464 NZ LYS A 94 23.686 6.382 -6.094 1.00 2.94 N1+ ATOM 0 H LYS A 94 21.487 6.132 -1.038 1.00 0.13 H new ATOM 0 HA LYS A 94 19.286 7.902 -1.677 1.00 0.14 H new ATOM 0 HB2 LYS A 94 19.790 6.879 -4.151 1.00 0.21 H new ATOM 0 HB3 LYS A 94 20.010 8.537 -3.626 1.00 0.21 H new ATOM 0 HG2 LYS A 94 22.409 7.939 -3.042 1.00 0.75 H new ATOM 0 HG3 LYS A 94 22.139 6.383 -3.802 1.00 0.75 H new ATOM 0 HD2 LYS A 94 21.363 7.646 -5.886 1.00 1.25 H new ATOM 0 HD3 LYS A 94 21.903 9.123 -5.111 1.00 1.25 H new ATOM 0 HE2 LYS A 94 23.702 8.459 -6.503 1.00 2.08 H new ATOM 0 HE3 LYS A 94 24.201 8.036 -4.877 1.00 2.08 H new ATOM 0 HZ1 LYS A 94 24.629 6.277 -6.521 1.00 2.94 H new ATOM 0 HZ2 LYS A 94 23.608 5.755 -5.268 1.00 2.94 H new ATOM 0 HZ3 LYS A 94 22.959 6.126 -6.793 1.00 2.94 H new ATOM 1478 N PRO A 95 17.922 5.823 -2.186 1.00 0.11 N ATOM 1479 CA PRO A 95 17.041 4.663 -2.083 1.00 0.09 C ATOM 1480 C PRO A 95 17.532 3.482 -2.841 1.00 0.08 C ATOM 1481 O PRO A 95 17.976 3.612 -3.985 1.00 0.10 O ATOM 1482 CB PRO A 95 15.756 5.162 -2.715 1.00 0.11 C ATOM 1483 CG PRO A 95 15.741 6.596 -2.373 1.00 0.13 C ATOM 1484 CD PRO A 95 17.170 7.034 -2.520 1.00 0.14 C ATOM 0 HA PRO A 95 16.952 4.323 -1.051 1.00 0.09 H new ATOM 0 HB2 PRO A 95 15.752 5.006 -3.794 1.00 0.11 H new ATOM 0 HB3 PRO A 95 14.884 4.644 -2.315 1.00 0.11 H new ATOM 0 HG2 PRO A 95 15.084 7.156 -3.039 1.00 0.13 H new ATOM 0 HG3 PRO A 95 15.379 6.758 -1.358 1.00 0.13 H new ATOM 0 HD2 PRO A 95 17.385 7.376 -3.532 1.00 0.14 H new ATOM 0 HD3 PRO A 95 17.411 7.857 -1.847 1.00 0.14 H new ATOM 1492 N ALA A 96 17.438 2.315 -2.240 1.00 0.06 N ATOM 1493 CA ALA A 96 17.791 1.177 -2.991 1.00 0.06 C ATOM 1494 C ALA A 96 16.740 0.107 -2.896 1.00 0.05 C ATOM 1495 O ALA A 96 17.018 -1.045 -2.599 1.00 0.05 O ATOM 1496 CB ALA A 96 19.078 0.661 -2.412 1.00 0.05 C ATOM 0 H ALA A 96 17.134 2.152 -1.280 1.00 0.06 H new ATOM 0 HA ALA A 96 17.891 1.442 -4.043 1.00 0.06 H new ATOM 0 HB1 ALA A 96 19.395 -0.225 -2.962 1.00 0.05 H new ATOM 0 HB2 ALA A 96 19.846 1.430 -2.489 1.00 0.05 H new ATOM 0 HB3 ALA A 96 18.928 0.403 -1.364 1.00 0.05 H new ATOM 1502 N ILE A 97 15.542 0.515 -3.209 1.00 0.06 N ATOM 1503 CA ILE A 97 14.505 -0.273 -3.798 1.00 0.07 C ATOM 1504 C ILE A 97 13.746 0.675 -4.636 1.00 0.08 C ATOM 1505 O ILE A 97 12.946 1.421 -4.105 1.00 0.10 O ATOM 1506 CB ILE A 97 13.576 -0.903 -2.784 1.00 0.07 C ATOM 1507 CG1 ILE A 97 14.240 -2.098 -2.171 1.00 0.06 C ATOM 1508 CG2 ILE A 97 12.228 -1.264 -3.390 1.00 0.08 C ATOM 1509 CD1 ILE A 97 14.754 -1.805 -0.804 1.00 0.05 C ATOM 0 H ILE A 97 15.247 1.478 -3.046 1.00 0.06 H new ATOM 0 HA ILE A 97 14.938 -1.107 -4.350 1.00 0.07 H new ATOM 0 HB ILE A 97 13.373 -0.170 -2.003 1.00 0.07 H new ATOM 0 HG12 ILE A 97 13.530 -2.924 -2.123 1.00 0.06 H new ATOM 0 HG13 ILE A 97 15.064 -2.422 -2.807 1.00 0.06 H new ATOM 0 HG21 ILE A 97 11.594 -1.713 -2.626 1.00 0.08 H new ATOM 0 HG22 ILE A 97 11.749 -0.364 -3.775 1.00 0.08 H new ATOM 0 HG23 ILE A 97 12.373 -1.974 -4.204 1.00 0.08 H new ATOM 0 HD11 ILE A 97 15.228 -2.697 -0.395 1.00 0.05 H new ATOM 0 HD12 ILE A 97 15.484 -0.997 -0.855 1.00 0.05 H new ATOM 0 HD13 ILE A 97 13.927 -1.506 -0.160 1.00 0.05 H new ATOM 1521 N VAL A 98 14.001 0.720 -5.879 1.00 0.09 N ATOM 1522 CA VAL A 98 13.349 1.706 -6.686 1.00 0.10 C ATOM 1523 C VAL A 98 12.774 1.070 -7.916 1.00 0.10 C ATOM 1524 O VAL A 98 13.496 0.608 -8.800 1.00 0.14 O ATOM 1525 CB VAL A 98 14.272 2.886 -7.002 1.00 0.10 C ATOM 1526 CG1 VAL A 98 14.553 3.642 -5.702 1.00 0.10 C ATOM 1527 CG2 VAL A 98 15.557 2.409 -7.654 1.00 0.11 C ATOM 0 H VAL A 98 14.646 0.102 -6.371 1.00 0.09 H new ATOM 0 HA VAL A 98 12.520 2.127 -6.117 1.00 0.10 H new ATOM 0 HB VAL A 98 13.787 3.556 -7.712 1.00 0.10 H new ATOM 0 HG11 VAL A 98 15.210 4.487 -5.907 1.00 0.10 H new ATOM 0 HG12 VAL A 98 13.615 4.005 -5.282 1.00 0.10 H new ATOM 0 HG13 VAL A 98 15.035 2.973 -4.989 1.00 0.10 H new ATOM 0 HG21 VAL A 98 16.196 3.266 -7.869 1.00 0.11 H new ATOM 0 HG22 VAL A 98 16.077 1.729 -6.979 1.00 0.11 H new ATOM 0 HG23 VAL A 98 15.323 1.889 -8.583 1.00 0.11 H new ATOM 1537 N ASP A 99 11.453 1.028 -7.916 1.00 0.09 N ATOM 1538 CA ASP A 99 10.678 0.291 -8.910 1.00 0.11 C ATOM 1539 C ASP A 99 10.714 -1.197 -8.580 1.00 0.09 C ATOM 1540 O ASP A 99 10.846 -2.052 -9.455 1.00 0.11 O ATOM 1541 CB ASP A 99 11.193 0.540 -10.329 1.00 0.14 C ATOM 1542 CG ASP A 99 10.221 0.101 -11.409 1.00 0.31 C ATOM 1543 OD1 ASP A 99 10.434 -0.971 -12.014 1.00 0.53 O ATOM 1544 OD2 ASP A 99 9.248 0.838 -11.671 1.00 0.52 O1- ATOM 0 H ASP A 99 10.879 1.507 -7.222 1.00 0.09 H new ATOM 0 HA ASP A 99 9.649 0.647 -8.875 1.00 0.11 H new ATOM 0 HB2 ASP A 99 11.403 1.603 -10.450 1.00 0.14 H new ATOM 0 HB3 ASP A 99 12.137 0.011 -10.463 1.00 0.14 H new ATOM 1549 N GLY A 100 10.599 -1.497 -7.291 1.00 0.07 N ATOM 1550 CA GLY A 100 10.605 -2.871 -6.838 1.00 0.08 C ATOM 1551 C GLY A 100 11.944 -3.536 -6.994 1.00 0.08 C ATOM 1552 O GLY A 100 12.083 -4.726 -6.731 1.00 0.10 O ATOM 0 H GLY A 100 10.501 -0.805 -6.548 1.00 0.07 H new ATOM 0 HA2 GLY A 100 10.310 -2.903 -5.789 1.00 0.08 H new ATOM 0 HA3 GLY A 100 9.858 -3.435 -7.397 1.00 0.08 H new ATOM 1556 N VAL A 101 12.922 -2.783 -7.449 1.00 0.08 N ATOM 1557 CA VAL A 101 14.241 -3.308 -7.624 1.00 0.09 C ATOM 1558 C VAL A 101 15.251 -2.424 -6.957 1.00 0.08 C ATOM 1559 O VAL A 101 15.228 -1.204 -7.059 1.00 0.09 O ATOM 1560 CB VAL A 101 14.587 -3.505 -9.106 1.00 0.11 C ATOM 1561 CG1 VAL A 101 14.482 -2.195 -9.878 1.00 0.12 C ATOM 1562 CG2 VAL A 101 15.974 -4.119 -9.245 1.00 0.15 C ATOM 0 H VAL A 101 12.818 -1.801 -7.703 1.00 0.08 H new ATOM 0 HA VAL A 101 14.268 -4.290 -7.152 1.00 0.09 H new ATOM 0 HB VAL A 101 13.861 -4.193 -9.539 1.00 0.11 H new ATOM 0 HG11 VAL A 101 14.733 -2.368 -10.924 1.00 0.12 H new ATOM 0 HG12 VAL A 101 13.464 -1.812 -9.808 1.00 0.12 H new ATOM 0 HG13 VAL A 101 15.174 -1.467 -9.455 1.00 0.12 H new ATOM 0 HG21 VAL A 101 16.208 -4.254 -10.301 1.00 0.15 H new ATOM 0 HG22 VAL A 101 16.712 -3.457 -8.791 1.00 0.15 H new ATOM 0 HG23 VAL A 101 15.996 -5.086 -8.742 1.00 0.15 H new ATOM 1572 N LEU A 102 16.127 -3.081 -6.278 1.00 0.07 N ATOM 1573 CA LEU A 102 17.142 -2.463 -5.499 1.00 0.07 C ATOM 1574 C LEU A 102 18.151 -1.734 -6.368 1.00 0.09 C ATOM 1575 O LEU A 102 18.392 -2.086 -7.524 1.00 0.11 O ATOM 1576 CB LEU A 102 17.825 -3.569 -4.725 1.00 0.07 C ATOM 1577 CG LEU A 102 19.316 -3.379 -4.481 1.00 0.07 C ATOM 1578 CD1 LEU A 102 19.536 -2.403 -3.351 1.00 0.06 C ATOM 1579 CD2 LEU A 102 20.009 -4.691 -4.185 1.00 0.07 C ATOM 0 H LEU A 102 16.157 -4.100 -6.250 1.00 0.07 H new ATOM 0 HA LEU A 102 16.705 -1.716 -4.836 1.00 0.07 H new ATOM 0 HB2 LEU A 102 17.328 -3.673 -3.761 1.00 0.07 H new ATOM 0 HB3 LEU A 102 17.680 -4.507 -5.262 1.00 0.07 H new ATOM 0 HG LEU A 102 19.753 -2.977 -5.395 1.00 0.07 H new ATOM 0 HD11 LEU A 102 20.605 -2.274 -3.185 1.00 0.06 H new ATOM 0 HD12 LEU A 102 19.090 -1.442 -3.608 1.00 0.06 H new ATOM 0 HD13 LEU A 102 19.071 -2.787 -2.443 1.00 0.06 H new ATOM 0 HD21 LEU A 102 21.071 -4.512 -4.017 1.00 0.07 H new ATOM 0 HD22 LEU A 102 19.571 -5.141 -3.294 1.00 0.07 H new ATOM 0 HD23 LEU A 102 19.885 -5.367 -5.031 1.00 0.07 H new ATOM 1591 N ASP A 103 18.744 -0.733 -5.769 1.00 0.09 N ATOM 1592 CA ASP A 103 19.809 0.019 -6.376 1.00 0.11 C ATOM 1593 C ASP A 103 21.093 -0.391 -5.717 1.00 0.11 C ATOM 1594 O ASP A 103 21.456 0.148 -4.694 1.00 0.10 O ATOM 1595 CB ASP A 103 19.644 1.502 -6.132 1.00 0.13 C ATOM 1596 CG ASP A 103 19.993 2.335 -7.348 1.00 0.20 C ATOM 1597 OD1 ASP A 103 19.065 2.835 -8.019 1.00 0.46 O ATOM 1598 OD2 ASP A 103 21.197 2.478 -7.650 1.00 0.48 O1- ATOM 0 H ASP A 103 18.496 -0.414 -4.832 1.00 0.09 H new ATOM 0 HA ASP A 103 19.803 -0.175 -7.449 1.00 0.11 H new ATOM 0 HB2 ASP A 103 18.614 1.706 -5.840 1.00 0.13 H new ATOM 0 HB3 ASP A 103 20.277 1.802 -5.297 1.00 0.13 H new ATOM 1603 N THR A 104 21.774 -1.324 -6.307 1.00 0.12 N ATOM 1604 CA THR A 104 23.014 -1.855 -5.756 1.00 0.14 C ATOM 1605 C THR A 104 24.090 -0.808 -5.801 1.00 0.16 C ATOM 1606 O THR A 104 25.148 -0.921 -5.186 1.00 0.19 O ATOM 1607 CB THR A 104 23.459 -3.082 -6.537 1.00 0.16 C ATOM 1608 OG1 THR A 104 24.236 -2.707 -7.682 1.00 0.20 O ATOM 1609 CG2 THR A 104 22.227 -3.808 -6.998 1.00 0.16 C ATOM 0 H THR A 104 21.496 -1.751 -7.191 1.00 0.12 H new ATOM 0 HA THR A 104 22.836 -2.142 -4.719 1.00 0.14 H new ATOM 0 HB THR A 104 24.075 -3.714 -5.898 1.00 0.16 H new ATOM 0 HG1 THR A 104 24.512 -3.512 -8.168 1.00 0.20 H new ATOM 0 HG21 THR A 104 22.517 -4.694 -7.562 1.00 0.16 H new ATOM 0 HG22 THR A 104 21.635 -4.106 -6.133 1.00 0.16 H new ATOM 0 HG23 THR A 104 21.634 -3.151 -7.634 1.00 0.16 H new ATOM 1617 N ASN A 105 23.768 0.225 -6.528 1.00 0.16 N ATOM 1618 CA ASN A 105 24.653 1.344 -6.711 1.00 0.20 C ATOM 1619 C ASN A 105 24.441 2.344 -5.602 1.00 0.19 C ATOM 1620 O ASN A 105 25.074 3.400 -5.541 1.00 0.26 O ATOM 1621 CB ASN A 105 24.381 1.986 -8.049 1.00 0.26 C ATOM 1622 CG ASN A 105 25.618 2.597 -8.669 1.00 0.37 C ATOM 1623 OD1 ASN A 105 25.882 3.790 -8.521 1.00 0.70 O ATOM 1624 ND2 ASN A 105 26.396 1.782 -9.351 1.00 0.90 N ATOM 0 H ASN A 105 22.876 0.316 -7.015 1.00 0.16 H new ATOM 0 HA ASN A 105 25.687 1.001 -6.684 1.00 0.20 H new ATOM 0 HB2 ASN A 105 23.971 1.239 -8.729 1.00 0.26 H new ATOM 0 HB3 ASN A 105 23.621 2.758 -7.928 1.00 0.26 H new ATOM 0 HD21 ASN A 105 27.252 2.134 -9.779 1.00 0.90 H new ATOM 0 HD22 ASN A 105 26.142 0.799 -9.451 1.00 0.90 H new ATOM 1631 N ALA A 106 23.523 1.985 -4.738 1.00 0.14 N ATOM 1632 CA ALA A 106 23.193 2.801 -3.572 1.00 0.13 C ATOM 1633 C ALA A 106 24.282 2.732 -2.535 1.00 0.14 C ATOM 1634 O ALA A 106 25.302 2.061 -2.709 1.00 0.20 O ATOM 1635 CB ALA A 106 21.865 2.391 -2.967 1.00 0.10 C ATOM 0 H ALA A 106 22.980 1.125 -4.813 1.00 0.14 H new ATOM 0 HA ALA A 106 23.107 3.832 -3.914 1.00 0.13 H new ATOM 0 HB1 ALA A 106 21.650 3.018 -2.102 1.00 0.10 H new ATOM 0 HB2 ALA A 106 21.075 2.512 -3.708 1.00 0.10 H new ATOM 0 HB3 ALA A 106 21.914 1.348 -2.656 1.00 0.10 H new ATOM 1641 N LYS A 107 24.055 3.439 -1.459 1.00 0.13 N ATOM 1642 CA LYS A 107 25.064 3.635 -0.458 1.00 0.14 C ATOM 1643 C LYS A 107 24.499 3.547 0.921 1.00 0.12 C ATOM 1644 O LYS A 107 23.988 4.526 1.432 1.00 0.12 O ATOM 1645 CB LYS A 107 25.689 4.998 -0.631 1.00 0.17 C ATOM 1646 CG LYS A 107 26.897 4.988 -1.519 1.00 0.25 C ATOM 1647 CD LYS A 107 27.966 4.075 -0.944 1.00 0.80 C ATOM 1648 CE LYS A 107 28.396 4.526 0.442 1.00 1.20 C ATOM 1649 NZ LYS A 107 29.373 3.584 1.049 1.00 1.99 N1+ ATOM 0 H LYS A 107 23.165 3.894 -1.254 1.00 0.13 H new ATOM 0 HA LYS A 107 25.807 2.847 -0.582 1.00 0.14 H new ATOM 0 HB2 LYS A 107 24.947 5.680 -1.046 1.00 0.17 H new ATOM 0 HB3 LYS A 107 25.969 5.389 0.347 1.00 0.17 H new ATOM 0 HG2 LYS A 107 26.620 4.651 -2.518 1.00 0.25 H new ATOM 0 HG3 LYS A 107 27.290 6.000 -1.622 1.00 0.25 H new ATOM 0 HD2 LYS A 107 27.586 3.054 -0.894 1.00 0.80 H new ATOM 0 HD3 LYS A 107 28.830 4.062 -1.608 1.00 0.80 H new ATOM 0 HE2 LYS A 107 28.839 5.520 0.380 1.00 1.20 H new ATOM 0 HE3 LYS A 107 27.520 4.607 1.086 1.00 1.20 H new ATOM 0 HZ1 LYS A 107 29.643 3.925 1.994 1.00 1.99 H new ATOM 0 HZ2 LYS A 107 28.941 2.641 1.131 1.00 1.99 H new ATOM 0 HZ3 LYS A 107 30.219 3.526 0.447 1.00 1.99 H new ATOM 1663 N ALA A 108 24.607 2.394 1.532 1.00 0.11 N ATOM 1664 CA ALA A 108 24.111 2.234 2.878 1.00 0.10 C ATOM 1665 C ALA A 108 24.875 3.173 3.801 1.00 0.11 C ATOM 1666 O ALA A 108 26.037 2.932 4.134 1.00 0.13 O ATOM 1667 CB ALA A 108 24.231 0.783 3.314 1.00 0.10 C ATOM 0 H ALA A 108 25.029 1.559 1.125 1.00 0.11 H new ATOM 0 HA ALA A 108 23.053 2.494 2.923 1.00 0.10 H new ATOM 0 HB1 ALA A 108 23.853 0.676 4.331 1.00 0.10 H new ATOM 0 HB2 ALA A 108 23.649 0.152 2.643 1.00 0.10 H new ATOM 0 HB3 ALA A 108 25.277 0.479 3.282 1.00 0.10 H new ATOM 1673 N LYS A 109 24.215 4.278 4.136 1.00 0.11 N ATOM 1674 CA LYS A 109 24.760 5.333 4.974 1.00 0.13 C ATOM 1675 C LYS A 109 25.450 4.807 6.228 1.00 0.15 C ATOM 1676 O LYS A 109 25.267 3.659 6.631 1.00 0.14 O ATOM 1677 CB LYS A 109 23.628 6.264 5.388 1.00 0.14 C ATOM 1678 CG LYS A 109 23.331 7.301 4.335 1.00 0.15 C ATOM 1679 CD LYS A 109 22.246 8.271 4.762 1.00 0.17 C ATOM 1680 CE LYS A 109 20.883 7.620 4.689 1.00 0.16 C ATOM 1681 NZ LYS A 109 19.794 8.556 5.064 1.00 0.26 N1+ ATOM 0 H LYS A 109 23.263 4.466 3.823 1.00 0.11 H new ATOM 0 HA LYS A 109 25.516 5.855 4.387 1.00 0.13 H new ATOM 0 HB2 LYS A 109 22.730 5.678 5.582 1.00 0.14 H new ATOM 0 HB3 LYS A 109 23.892 6.761 6.321 1.00 0.14 H new ATOM 0 HG2 LYS A 109 24.242 7.856 4.110 1.00 0.15 H new ATOM 0 HG3 LYS A 109 23.026 6.802 3.415 1.00 0.15 H new ATOM 0 HD2 LYS A 109 22.437 8.612 5.780 1.00 0.17 H new ATOM 0 HD3 LYS A 109 22.268 9.152 4.121 1.00 0.17 H new ATOM 0 HE2 LYS A 109 20.712 7.252 3.677 1.00 0.16 H new ATOM 0 HE3 LYS A 109 20.860 6.754 5.351 1.00 0.16 H new ATOM 0 HZ1 LYS A 109 18.941 8.015 5.313 1.00 0.26 H new ATOM 0 HZ2 LYS A 109 20.093 9.127 5.881 1.00 0.26 H new ATOM 0 HZ3 LYS A 109 19.584 9.183 4.262 1.00 0.26 H new ATOM 1695 N SER A 110 26.208 5.681 6.871 1.00 0.19 N ATOM 1696 CA SER A 110 26.842 5.364 8.141 1.00 0.22 C ATOM 1697 C SER A 110 25.809 5.348 9.252 1.00 0.23 C ATOM 1698 O SER A 110 26.121 5.120 10.421 1.00 0.26 O ATOM 1699 CB SER A 110 27.931 6.381 8.451 1.00 0.27 C ATOM 1700 OG SER A 110 28.893 6.430 7.406 1.00 0.29 O ATOM 0 H SER A 110 26.400 6.623 6.531 1.00 0.19 H new ATOM 0 HA SER A 110 27.295 4.375 8.070 1.00 0.22 H new ATOM 0 HB2 SER A 110 27.486 7.366 8.587 1.00 0.27 H new ATOM 0 HB3 SER A 110 28.421 6.121 9.389 1.00 0.27 H new ATOM 0 HG SER A 110 29.582 7.091 7.626 1.00 0.29 H new ATOM 1706 N ASP A 111 24.580 5.599 8.860 1.00 0.21 N ATOM 1707 CA ASP A 111 23.471 5.666 9.772 1.00 0.23 C ATOM 1708 C ASP A 111 22.517 4.524 9.466 1.00 0.19 C ATOM 1709 O ASP A 111 21.630 4.207 10.260 1.00 0.21 O ATOM 1710 CB ASP A 111 22.777 7.017 9.625 1.00 0.28 C ATOM 1711 CG ASP A 111 21.602 7.187 10.566 1.00 0.77 C ATOM 1712 OD1 ASP A 111 20.446 7.079 10.100 1.00 1.51 O ATOM 1713 OD2 ASP A 111 21.825 7.434 11.768 1.00 0.70 O1- ATOM 0 H ASP A 111 24.324 5.764 7.886 1.00 0.21 H new ATOM 0 HA ASP A 111 23.815 5.570 10.802 1.00 0.23 H new ATOM 0 HB2 ASP A 111 23.500 7.812 9.809 1.00 0.28 H new ATOM 0 HB3 ASP A 111 22.432 7.131 8.598 1.00 0.28 H new ATOM 1718 N ALA A 112 22.706 3.923 8.281 1.00 0.14 N ATOM 1719 CA ALA A 112 21.967 2.735 7.889 1.00 0.11 C ATOM 1720 C ALA A 112 21.945 1.696 8.987 1.00 0.12 C ATOM 1721 O ALA A 112 22.969 1.158 9.407 1.00 0.15 O ATOM 1722 CB ALA A 112 22.548 2.123 6.630 1.00 0.10 C ATOM 0 H ALA A 112 23.371 4.251 7.581 1.00 0.14 H new ATOM 0 HA ALA A 112 20.943 3.054 7.696 1.00 0.11 H new ATOM 0 HB1 ALA A 112 21.976 1.236 6.359 1.00 0.10 H new ATOM 0 HB2 ALA A 112 22.500 2.848 5.817 1.00 0.10 H new ATOM 0 HB3 ALA A 112 23.587 1.845 6.807 1.00 0.10 H new ATOM 1728 N LYS A 113 20.751 1.448 9.428 1.00 0.11 N ATOM 1729 CA LYS A 113 20.451 0.489 10.446 1.00 0.13 C ATOM 1730 C LYS A 113 19.240 -0.303 10.009 1.00 0.12 C ATOM 1731 O LYS A 113 18.108 0.173 10.075 1.00 0.13 O ATOM 1732 CB LYS A 113 20.173 1.216 11.738 1.00 0.15 C ATOM 1733 CG LYS A 113 20.814 0.551 12.941 1.00 0.24 C ATOM 1734 CD LYS A 113 20.557 1.319 14.228 1.00 0.34 C ATOM 1735 CE LYS A 113 21.223 2.685 14.210 1.00 1.46 C ATOM 1736 NZ LYS A 113 21.086 3.391 15.510 1.00 2.22 N1+ ATOM 0 H LYS A 113 19.924 1.928 9.074 1.00 0.11 H new ATOM 0 HA LYS A 113 21.289 -0.190 10.602 1.00 0.13 H new ATOM 0 HB2 LYS A 113 20.538 2.240 11.658 1.00 0.15 H new ATOM 0 HB3 LYS A 113 19.095 1.273 11.892 1.00 0.15 H new ATOM 0 HG2 LYS A 113 20.427 -0.463 13.042 1.00 0.24 H new ATOM 0 HG3 LYS A 113 21.889 0.468 12.778 1.00 0.24 H new ATOM 0 HD2 LYS A 113 19.483 1.440 14.372 1.00 0.34 H new ATOM 0 HD3 LYS A 113 20.929 0.744 15.076 1.00 0.34 H new ATOM 0 HE2 LYS A 113 22.280 2.569 13.971 1.00 1.46 H new ATOM 0 HE3 LYS A 113 20.782 3.293 13.420 1.00 1.46 H new ATOM 0 HZ1 LYS A 113 21.554 4.318 15.453 1.00 2.22 H new ATOM 0 HZ2 LYS A 113 20.078 3.525 15.728 1.00 2.22 H new ATOM 0 HZ3 LYS A 113 21.530 2.825 16.261 1.00 2.22 H new ATOM 1750 N PHE A 114 19.488 -1.497 9.541 1.00 0.11 N ATOM 1751 CA PHE A 114 18.471 -2.258 8.849 1.00 0.10 C ATOM 1752 C PHE A 114 17.627 -3.128 9.752 1.00 0.12 C ATOM 1753 O PHE A 114 18.019 -3.510 10.859 1.00 0.15 O ATOM 1754 CB PHE A 114 19.106 -3.104 7.773 1.00 0.08 C ATOM 1755 CG PHE A 114 19.601 -2.281 6.646 1.00 0.07 C ATOM 1756 CD1 PHE A 114 20.869 -1.740 6.678 1.00 0.07 C ATOM 1757 CD2 PHE A 114 18.792 -2.042 5.556 1.00 0.05 C ATOM 1758 CE1 PHE A 114 21.320 -0.973 5.636 1.00 0.07 C ATOM 1759 CE2 PHE A 114 19.235 -1.281 4.514 1.00 0.05 C ATOM 1760 CZ PHE A 114 20.500 -0.742 4.551 1.00 0.06 C ATOM 0 H PHE A 114 20.388 -1.969 9.625 1.00 0.11 H new ATOM 0 HA PHE A 114 17.792 -1.525 8.413 1.00 0.10 H new ATOM 0 HB2 PHE A 114 19.933 -3.672 8.198 1.00 0.08 H new ATOM 0 HB3 PHE A 114 18.379 -3.827 7.403 1.00 0.08 H new ATOM 0 HD1 PHE A 114 21.510 -1.922 7.528 1.00 0.07 H new ATOM 0 HD2 PHE A 114 17.797 -2.461 5.527 1.00 0.05 H new ATOM 0 HE1 PHE A 114 22.314 -0.551 5.664 1.00 0.07 H new ATOM 0 HE2 PHE A 114 18.595 -1.102 3.663 1.00 0.05 H new ATOM 0 HZ PHE A 114 20.852 -0.137 3.729 1.00 0.06 H new ATOM 1770 N THR A 115 16.454 -3.417 9.235 1.00 0.12 N ATOM 1771 CA THR A 115 15.517 -4.328 9.831 1.00 0.13 C ATOM 1772 C THR A 115 15.065 -5.298 8.765 1.00 0.13 C ATOM 1773 O THR A 115 14.814 -4.901 7.627 1.00 0.13 O ATOM 1774 CB THR A 115 14.311 -3.570 10.422 1.00 0.15 C ATOM 1775 OG1 THR A 115 13.973 -2.454 9.590 1.00 0.15 O ATOM 1776 CG2 THR A 115 14.614 -3.079 11.826 1.00 0.20 C ATOM 0 H THR A 115 16.121 -3.009 8.361 1.00 0.12 H new ATOM 0 HA THR A 115 15.994 -4.866 10.651 1.00 0.13 H new ATOM 0 HB THR A 115 13.469 -4.260 10.466 1.00 0.15 H new ATOM 0 HG1 THR A 115 13.205 -1.981 9.973 1.00 0.15 H new ATOM 0 HG21 THR A 115 13.748 -2.548 12.220 1.00 0.20 H new ATOM 0 HG22 THR A 115 14.841 -3.930 12.468 1.00 0.20 H new ATOM 0 HG23 THR A 115 15.471 -2.406 11.799 1.00 0.20 H new ATOM 1784 N ASP A 116 15.036 -6.570 9.113 1.00 0.16 N ATOM 1785 CA ASP A 116 14.550 -7.604 8.217 1.00 0.18 C ATOM 1786 C ASP A 116 13.056 -7.477 8.089 1.00 0.17 C ATOM 1787 O ASP A 116 12.283 -8.298 8.582 1.00 0.23 O ATOM 1788 CB ASP A 116 14.934 -8.979 8.741 1.00 0.24 C ATOM 1789 CG ASP A 116 16.348 -9.374 8.362 1.00 0.80 C ATOM 1790 OD1 ASP A 116 17.291 -9.055 9.120 1.00 1.36 O ATOM 1791 OD2 ASP A 116 16.527 -10.007 7.299 1.00 0.88 O1- ATOM 0 H ASP A 116 15.347 -6.916 10.021 1.00 0.16 H new ATOM 0 HA ASP A 116 15.005 -7.483 7.234 1.00 0.18 H new ATOM 0 HB2 ASP A 116 14.836 -8.990 9.827 1.00 0.24 H new ATOM 0 HB3 ASP A 116 14.237 -9.720 8.351 1.00 0.24 H new ATOM 1796 N ILE A 117 12.681 -6.409 7.434 1.00 0.14 N ATOM 1797 CA ILE A 117 11.310 -5.992 7.355 1.00 0.13 C ATOM 1798 C ILE A 117 10.473 -6.928 6.543 1.00 0.15 C ATOM 1799 O ILE A 117 10.748 -7.194 5.376 1.00 0.18 O ATOM 1800 CB ILE A 117 11.186 -4.581 6.789 1.00 0.12 C ATOM 1801 CG1 ILE A 117 11.803 -3.616 7.778 1.00 0.12 C ATOM 1802 CG2 ILE A 117 9.727 -4.231 6.510 1.00 0.12 C ATOM 1803 CD1 ILE A 117 11.529 -2.166 7.465 1.00 0.12 C ATOM 0 H ILE A 117 13.329 -5.799 6.935 1.00 0.14 H new ATOM 0 HA ILE A 117 10.936 -6.002 8.379 1.00 0.13 H new ATOM 0 HB ILE A 117 11.714 -4.515 5.838 1.00 0.12 H new ATOM 0 HG12 ILE A 117 11.425 -3.841 8.775 1.00 0.12 H new ATOM 0 HG13 ILE A 117 12.881 -3.775 7.803 1.00 0.12 H new ATOM 0 HG21 ILE A 117 9.666 -3.220 6.107 1.00 0.12 H new ATOM 0 HG22 ILE A 117 9.316 -4.935 5.787 1.00 0.12 H new ATOM 0 HG23 ILE A 117 9.156 -4.287 7.437 1.00 0.12 H new ATOM 0 HD11 ILE A 117 12.003 -1.536 8.217 1.00 0.12 H new ATOM 0 HD12 ILE A 117 11.932 -1.923 6.482 1.00 0.12 H new ATOM 0 HD13 ILE A 117 10.453 -1.990 7.469 1.00 0.12 H new ATOM 1815 N LYS A 118 9.469 -7.453 7.191 1.00 0.14 N ATOM 1816 CA LYS A 118 8.449 -8.169 6.495 1.00 0.16 C ATOM 1817 C LYS A 118 7.233 -7.330 6.293 1.00 0.14 C ATOM 1818 O LYS A 118 6.533 -6.950 7.230 1.00 0.22 O ATOM 1819 CB LYS A 118 8.106 -9.446 7.206 1.00 0.23 C ATOM 1820 CG LYS A 118 9.269 -10.369 7.154 1.00 0.30 C ATOM 1821 CD LYS A 118 9.470 -10.907 5.752 1.00 0.38 C ATOM 1822 CE LYS A 118 8.521 -12.047 5.429 1.00 1.10 C ATOM 1823 NZ LYS A 118 8.580 -12.410 3.990 1.00 1.87 N1+ ATOM 0 H LYS A 118 9.340 -7.395 8.201 1.00 0.14 H new ATOM 0 HA LYS A 118 8.842 -8.424 5.511 1.00 0.16 H new ATOM 0 HB2 LYS A 118 7.839 -9.238 8.242 1.00 0.23 H new ATOM 0 HB3 LYS A 118 7.237 -9.912 6.741 1.00 0.23 H new ATOM 0 HG2 LYS A 118 10.168 -9.846 7.480 1.00 0.30 H new ATOM 0 HG3 LYS A 118 9.113 -11.196 7.846 1.00 0.30 H new ATOM 0 HD2 LYS A 118 9.325 -10.102 5.032 1.00 0.38 H new ATOM 0 HD3 LYS A 118 10.498 -11.251 5.642 1.00 0.38 H new ATOM 0 HE2 LYS A 118 8.774 -12.916 6.036 1.00 1.10 H new ATOM 0 HE3 LYS A 118 7.503 -11.760 5.692 1.00 1.10 H new ATOM 0 HZ1 LYS A 118 7.839 -13.108 3.777 1.00 1.87 H new ATOM 0 HZ2 LYS A 118 8.431 -11.559 3.411 1.00 1.87 H new ATOM 0 HZ3 LYS A 118 9.512 -12.818 3.773 1.00 1.87 H new ATOM 1837 N THR A 119 7.016 -7.038 5.053 1.00 0.10 N ATOM 1838 CA THR A 119 5.848 -6.338 4.622 1.00 0.09 C ATOM 1839 C THR A 119 4.772 -7.338 4.334 1.00 0.12 C ATOM 1840 O THR A 119 3.585 -7.012 4.240 1.00 0.16 O ATOM 1841 CB THR A 119 6.161 -5.589 3.342 1.00 0.07 C ATOM 1842 OG1 THR A 119 6.446 -6.519 2.292 1.00 0.08 O ATOM 1843 CG2 THR A 119 7.352 -4.716 3.553 1.00 0.06 C ATOM 0 H THR A 119 7.655 -7.283 4.297 1.00 0.10 H new ATOM 0 HA THR A 119 5.527 -5.640 5.395 1.00 0.09 H new ATOM 0 HB THR A 119 5.299 -4.981 3.067 1.00 0.07 H new ATOM 0 HG1 THR A 119 7.391 -6.776 2.330 1.00 0.08 H new ATOM 0 HG21 THR A 119 7.576 -4.178 2.632 1.00 0.06 H new ATOM 0 HG22 THR A 119 7.143 -4.001 4.349 1.00 0.06 H new ATOM 0 HG23 THR A 119 8.208 -5.330 3.832 1.00 0.06 H new ATOM 1851 N GLY A 120 5.212 -8.574 4.183 1.00 0.13 N ATOM 1852 CA GLY A 120 4.328 -9.587 3.716 1.00 0.14 C ATOM 1853 C GLY A 120 4.397 -9.725 2.209 1.00 0.13 C ATOM 1854 O GLY A 120 3.877 -10.683 1.638 1.00 0.18 O ATOM 0 H GLY A 120 6.165 -8.882 4.378 1.00 0.13 H new ATOM 0 HA2 GLY A 120 4.583 -10.539 4.183 1.00 0.14 H new ATOM 0 HA3 GLY A 120 3.307 -9.348 4.015 1.00 0.14 H new ATOM 1858 N ASN A 121 5.029 -8.756 1.552 1.00 0.10 N ATOM 1859 CA ASN A 121 5.237 -8.825 0.118 1.00 0.10 C ATOM 1860 C ASN A 121 6.585 -9.444 -0.165 1.00 0.16 C ATOM 1861 O ASN A 121 7.564 -8.736 -0.298 1.00 0.30 O ATOM 1862 CB ASN A 121 5.171 -7.432 -0.511 1.00 0.11 C ATOM 1863 CG ASN A 121 5.294 -7.457 -2.016 1.00 0.16 C ATOM 1864 OD1 ASN A 121 5.119 -8.491 -2.660 1.00 0.45 O ATOM 1865 ND2 ASN A 121 5.561 -6.301 -2.586 1.00 0.13 N ATOM 0 H ASN A 121 5.404 -7.917 1.994 1.00 0.10 H new ATOM 0 HA ASN A 121 4.448 -9.438 -0.318 1.00 0.10 H new ATOM 0 HB2 ASN A 121 4.227 -6.960 -0.237 1.00 0.11 H new ATOM 0 HB3 ASN A 121 5.968 -6.814 -0.097 1.00 0.11 H new ATOM 0 HD21 ASN A 121 5.630 -6.237 -3.602 1.00 0.13 H new ATOM 0 HD22 ASN A 121 5.699 -5.469 -2.012 1.00 0.13 H new ATOM 1872 N THR A 122 6.625 -10.765 -0.222 1.00 0.15 N ATOM 1873 CA THR A 122 7.872 -11.512 -0.268 1.00 0.16 C ATOM 1874 C THR A 122 8.895 -10.934 -1.215 1.00 0.12 C ATOM 1875 O THR A 122 9.970 -10.576 -0.784 1.00 0.11 O ATOM 1876 CB THR A 122 7.615 -12.948 -0.667 1.00 0.20 C ATOM 1877 OG1 THR A 122 6.584 -13.511 0.157 1.00 0.26 O ATOM 1878 CG2 THR A 122 8.891 -13.754 -0.549 1.00 0.19 C ATOM 0 H THR A 122 5.791 -11.352 -0.238 1.00 0.15 H new ATOM 0 HA THR A 122 8.282 -11.450 0.740 1.00 0.16 H new ATOM 0 HB THR A 122 7.282 -12.976 -1.704 1.00 0.20 H new ATOM 0 HG1 THR A 122 6.423 -14.440 -0.110 1.00 0.26 H new ATOM 0 HG21 THR A 122 8.697 -14.787 -0.838 1.00 0.19 H new ATOM 0 HG22 THR A 122 9.651 -13.330 -1.205 1.00 0.19 H new ATOM 0 HG23 THR A 122 9.245 -13.726 0.482 1.00 0.19 H new ATOM 1886 N GLU A 123 8.569 -10.856 -2.491 1.00 0.14 N ATOM 1887 CA GLU A 123 9.494 -10.344 -3.483 1.00 0.14 C ATOM 1888 C GLU A 123 10.016 -8.991 -3.069 1.00 0.11 C ATOM 1889 O GLU A 123 11.178 -8.686 -3.279 1.00 0.15 O ATOM 1890 CB GLU A 123 8.804 -10.238 -4.823 1.00 0.21 C ATOM 1891 CG GLU A 123 8.023 -11.482 -5.180 1.00 0.30 C ATOM 1892 CD GLU A 123 8.398 -12.033 -6.540 1.00 1.16 C ATOM 1893 OE1 GLU A 123 9.202 -12.984 -6.599 1.00 1.66 O ATOM 1894 OE2 GLU A 123 7.893 -11.518 -7.559 1.00 1.46 O1- ATOM 0 H GLU A 123 7.665 -11.143 -2.866 1.00 0.14 H new ATOM 0 HA GLU A 123 10.334 -11.033 -3.564 1.00 0.14 H new ATOM 0 HB2 GLU A 123 8.130 -9.382 -4.812 1.00 0.21 H new ATOM 0 HB3 GLU A 123 9.549 -10.048 -5.596 1.00 0.21 H new ATOM 0 HG2 GLU A 123 8.196 -12.246 -4.422 1.00 0.30 H new ATOM 0 HG3 GLU A 123 6.957 -11.254 -5.165 1.00 0.30 H new ATOM 1901 N LEU A 124 9.160 -8.209 -2.438 1.00 0.09 N ATOM 1902 CA LEU A 124 9.558 -6.929 -1.908 1.00 0.07 C ATOM 1903 C LEU A 124 10.455 -7.143 -0.725 1.00 0.08 C ATOM 1904 O LEU A 124 11.486 -6.521 -0.614 1.00 0.08 O ATOM 1905 CB LEU A 124 8.363 -6.150 -1.436 1.00 0.07 C ATOM 1906 CG LEU A 124 8.719 -5.025 -0.497 1.00 0.05 C ATOM 1907 CD1 LEU A 124 9.454 -3.957 -1.247 1.00 0.04 C ATOM 1908 CD2 LEU A 124 7.492 -4.489 0.166 1.00 0.05 C ATOM 0 H LEU A 124 8.180 -8.445 -2.282 1.00 0.09 H new ATOM 0 HA LEU A 124 10.067 -6.378 -2.699 1.00 0.07 H new ATOM 0 HB2 LEU A 124 7.840 -5.741 -2.300 1.00 0.07 H new ATOM 0 HB3 LEU A 124 7.671 -6.827 -0.935 1.00 0.07 H new ATOM 0 HG LEU A 124 9.374 -5.402 0.289 1.00 0.05 H new ATOM 0 HD11 LEU A 124 9.710 -3.145 -0.566 1.00 0.04 H new ATOM 0 HD12 LEU A 124 10.366 -4.374 -1.674 1.00 0.04 H new ATOM 0 HD13 LEU A 124 8.821 -3.573 -2.047 1.00 0.04 H new ATOM 0 HD21 LEU A 124 7.767 -3.678 0.840 1.00 0.05 H new ATOM 0 HD22 LEU A 124 6.804 -4.114 -0.591 1.00 0.05 H new ATOM 0 HD23 LEU A 124 7.008 -5.284 0.734 1.00 0.05 H new ATOM 1920 N ASP A 125 10.031 -8.035 0.149 1.00 0.09 N ATOM 1921 CA ASP A 125 10.775 -8.395 1.330 1.00 0.12 C ATOM 1922 C ASP A 125 12.172 -8.821 0.922 1.00 0.12 C ATOM 1923 O ASP A 125 13.151 -8.601 1.636 1.00 0.19 O ATOM 1924 CB ASP A 125 10.046 -9.534 2.053 1.00 0.21 C ATOM 1925 CG ASP A 125 8.773 -9.092 2.758 1.00 0.97 C ATOM 1926 OD1 ASP A 125 7.918 -9.947 3.074 1.00 1.49 O ATOM 1927 OD2 ASP A 125 8.621 -7.873 2.995 1.00 1.21 O1- ATOM 0 H ASP A 125 9.147 -8.534 0.053 1.00 0.09 H new ATOM 0 HA ASP A 125 10.852 -7.545 2.008 1.00 0.12 H new ATOM 0 HB2 ASP A 125 9.800 -10.313 1.331 1.00 0.21 H new ATOM 0 HB3 ASP A 125 10.720 -9.979 2.784 1.00 0.21 H new ATOM 1932 N LYS A 126 12.240 -9.419 -0.254 1.00 0.10 N ATOM 1933 CA LYS A 126 13.485 -9.837 -0.850 1.00 0.10 C ATOM 1934 C LYS A 126 14.218 -8.701 -1.548 1.00 0.11 C ATOM 1935 O LYS A 126 15.416 -8.800 -1.782 1.00 0.17 O ATOM 1936 CB LYS A 126 13.196 -10.974 -1.824 1.00 0.11 C ATOM 1937 CG LYS A 126 12.310 -12.046 -1.219 1.00 0.13 C ATOM 1938 CD LYS A 126 12.288 -13.325 -2.041 1.00 0.18 C ATOM 1939 CE LYS A 126 13.665 -13.965 -2.141 1.00 0.62 C ATOM 1940 NZ LYS A 126 14.238 -14.273 -0.803 1.00 1.29 N1+ ATOM 0 H LYS A 126 11.420 -9.628 -0.824 1.00 0.10 H new ATOM 0 HA LYS A 126 14.149 -10.175 -0.054 1.00 0.10 H new ATOM 0 HB2 LYS A 126 12.716 -10.571 -2.716 1.00 0.11 H new ATOM 0 HB3 LYS A 126 14.137 -11.422 -2.144 1.00 0.11 H new ATOM 0 HG2 LYS A 126 12.658 -12.273 -0.211 1.00 0.13 H new ATOM 0 HG3 LYS A 126 11.294 -11.662 -1.126 1.00 0.13 H new ATOM 0 HD2 LYS A 126 11.592 -14.033 -1.591 1.00 0.18 H new ATOM 0 HD3 LYS A 126 11.917 -13.106 -3.042 1.00 0.18 H new ATOM 0 HE2 LYS A 126 13.596 -14.883 -2.725 1.00 0.62 H new ATOM 0 HE3 LYS A 126 14.337 -13.295 -2.677 1.00 0.62 H new ATOM 0 HZ1 LYS A 126 15.072 -14.884 -0.915 1.00 1.29 H new ATOM 0 HZ2 LYS A 126 14.518 -13.388 -0.333 1.00 1.29 H new ATOM 0 HZ3 LYS A 126 13.526 -14.762 -0.224 1.00 1.29 H new ATOM 1954 N VAL A 127 13.529 -7.619 -1.859 1.00 0.08 N ATOM 1955 CA VAL A 127 14.181 -6.482 -2.466 1.00 0.07 C ATOM 1956 C VAL A 127 14.562 -5.497 -1.380 1.00 0.06 C ATOM 1957 O VAL A 127 15.547 -4.770 -1.485 1.00 0.06 O ATOM 1958 CB VAL A 127 13.306 -5.777 -3.505 1.00 0.07 C ATOM 1959 CG1 VAL A 127 14.087 -4.662 -4.166 1.00 0.07 C ATOM 1960 CG2 VAL A 127 12.815 -6.752 -4.554 1.00 0.09 C ATOM 0 H VAL A 127 12.527 -7.507 -1.702 1.00 0.08 H new ATOM 0 HA VAL A 127 15.063 -6.852 -2.990 1.00 0.07 H new ATOM 0 HB VAL A 127 12.439 -5.359 -2.993 1.00 0.07 H new ATOM 0 HG11 VAL A 127 13.458 -4.165 -4.904 1.00 0.07 H new ATOM 0 HG12 VAL A 127 14.400 -3.940 -3.412 1.00 0.07 H new ATOM 0 HG13 VAL A 127 14.966 -5.076 -4.659 1.00 0.07 H new ATOM 0 HG21 VAL A 127 12.196 -6.225 -5.280 1.00 0.09 H new ATOM 0 HG22 VAL A 127 13.669 -7.199 -5.063 1.00 0.09 H new ATOM 0 HG23 VAL A 127 12.226 -7.535 -4.076 1.00 0.09 H new ATOM 1970 N LEU A 128 13.770 -5.505 -0.323 1.00 0.06 N ATOM 1971 CA LEU A 128 14.079 -4.771 0.881 1.00 0.05 C ATOM 1972 C LEU A 128 15.447 -5.221 1.308 1.00 0.06 C ATOM 1973 O LEU A 128 16.367 -4.448 1.555 1.00 0.06 O ATOM 1974 CB LEU A 128 13.108 -5.159 1.983 1.00 0.06 C ATOM 1975 CG LEU A 128 11.652 -4.885 1.690 1.00 0.06 C ATOM 1976 CD1 LEU A 128 10.806 -5.207 2.905 1.00 0.07 C ATOM 1977 CD2 LEU A 128 11.465 -3.444 1.266 1.00 0.06 C ATOM 0 H LEU A 128 12.893 -6.024 -0.280 1.00 0.06 H new ATOM 0 HA LEU A 128 14.021 -3.697 0.704 1.00 0.05 H new ATOM 0 HB2 LEU A 128 13.226 -6.223 2.189 1.00 0.06 H new ATOM 0 HB3 LEU A 128 13.385 -4.625 2.892 1.00 0.06 H new ATOM 0 HG LEU A 128 11.328 -5.525 0.869 1.00 0.06 H new ATOM 0 HD11 LEU A 128 9.758 -5.006 2.682 1.00 0.07 H new ATOM 0 HD12 LEU A 128 10.926 -6.259 3.164 1.00 0.07 H new ATOM 0 HD13 LEU A 128 11.124 -4.588 3.744 1.00 0.07 H new ATOM 0 HD21 LEU A 128 10.411 -3.260 1.058 1.00 0.06 H new ATOM 0 HD22 LEU A 128 11.798 -2.783 2.066 1.00 0.06 H new ATOM 0 HD23 LEU A 128 12.052 -3.250 0.368 1.00 0.06 H new ATOM 1989 N ASP A 129 15.519 -6.533 1.309 1.00 0.06 N ATOM 1990 CA ASP A 129 16.689 -7.310 1.678 1.00 0.07 C ATOM 1991 C ASP A 129 17.867 -6.963 0.828 1.00 0.07 C ATOM 1992 O ASP A 129 18.983 -6.800 1.299 1.00 0.07 O ATOM 1993 CB ASP A 129 16.378 -8.742 1.372 1.00 0.10 C ATOM 1994 CG ASP A 129 16.930 -9.709 2.393 1.00 0.17 C ATOM 1995 OD1 ASP A 129 18.021 -10.266 2.165 1.00 0.37 O ATOM 1996 OD2 ASP A 129 16.274 -9.921 3.433 1.00 0.35 O1- ATOM 0 H ASP A 129 14.728 -7.118 1.040 1.00 0.06 H new ATOM 0 HA ASP A 129 16.918 -7.117 2.726 1.00 0.07 H new ATOM 0 HB2 ASP A 129 15.297 -8.866 1.313 1.00 0.10 H new ATOM 0 HB3 ASP A 129 16.782 -8.992 0.391 1.00 0.10 H new ATOM 2001 N LYS A 130 17.571 -6.941 -0.443 1.00 0.07 N ATOM 2002 CA LYS A 130 18.493 -6.603 -1.490 1.00 0.07 C ATOM 2003 C LYS A 130 19.279 -5.391 -1.110 1.00 0.06 C ATOM 2004 O LYS A 130 20.498 -5.352 -1.226 1.00 0.07 O ATOM 2005 CB LYS A 130 17.629 -6.346 -2.695 1.00 0.08 C ATOM 2006 CG LYS A 130 17.739 -7.365 -3.801 1.00 0.12 C ATOM 2007 CD LYS A 130 17.972 -8.745 -3.256 1.00 0.15 C ATOM 2008 CE LYS A 130 17.713 -9.810 -4.305 1.00 1.00 C ATOM 2009 NZ LYS A 130 17.816 -11.180 -3.742 1.00 1.66 N1+ ATOM 0 H LYS A 130 16.640 -7.168 -0.791 1.00 0.07 H new ATOM 0 HA LYS A 130 19.221 -7.391 -1.683 1.00 0.07 H new ATOM 0 HB2 LYS A 130 16.589 -6.297 -2.371 1.00 0.08 H new ATOM 0 HB3 LYS A 130 17.883 -5.367 -3.100 1.00 0.08 H new ATOM 0 HG2 LYS A 130 16.826 -7.357 -4.397 1.00 0.12 H new ATOM 0 HG3 LYS A 130 18.557 -7.093 -4.468 1.00 0.12 H new ATOM 0 HD2 LYS A 130 18.998 -8.827 -2.899 1.00 0.15 H new ATOM 0 HD3 LYS A 130 17.321 -8.913 -2.398 1.00 0.15 H new ATOM 0 HE2 LYS A 130 16.720 -9.666 -4.730 1.00 1.00 H new ATOM 0 HE3 LYS A 130 18.428 -9.698 -5.120 1.00 1.00 H new ATOM 0 HZ1 LYS A 130 17.632 -11.878 -4.491 1.00 1.66 H new ATOM 0 HZ2 LYS A 130 18.772 -11.327 -3.359 1.00 1.66 H new ATOM 0 HZ3 LYS A 130 17.116 -11.296 -2.981 1.00 1.66 H new ATOM 2023 N ALA A 131 18.565 -4.441 -0.591 1.00 0.06 N ATOM 2024 CA ALA A 131 19.153 -3.202 -0.161 1.00 0.05 C ATOM 2025 C ALA A 131 19.993 -3.438 1.061 1.00 0.05 C ATOM 2026 O ALA A 131 21.151 -3.063 1.118 1.00 0.05 O ATOM 2027 CB ALA A 131 18.078 -2.211 0.156 1.00 0.04 C ATOM 0 H ALA A 131 17.556 -4.499 -0.452 1.00 0.06 H new ATOM 0 HA ALA A 131 19.779 -2.809 -0.962 1.00 0.05 H new ATOM 0 HB1 ALA A 131 18.531 -1.274 0.481 1.00 0.04 H new ATOM 0 HB2 ALA A 131 17.474 -2.032 -0.734 1.00 0.04 H new ATOM 0 HB3 ALA A 131 17.445 -2.603 0.952 1.00 0.04 H new ATOM 2033 N ILE A 132 19.394 -4.065 2.041 1.00 0.05 N ATOM 2034 CA ILE A 132 20.091 -4.446 3.250 1.00 0.06 C ATOM 2035 C ILE A 132 21.352 -5.218 2.944 1.00 0.08 C ATOM 2036 O ILE A 132 22.281 -5.268 3.746 1.00 0.09 O ATOM 2037 CB ILE A 132 19.197 -5.326 4.104 1.00 0.07 C ATOM 2038 CG1 ILE A 132 17.790 -4.757 4.037 1.00 0.06 C ATOM 2039 CG2 ILE A 132 19.706 -5.406 5.535 1.00 0.08 C ATOM 2040 CD1 ILE A 132 16.861 -5.173 5.150 1.00 0.07 C ATOM 0 H ILE A 132 18.408 -4.328 2.026 1.00 0.05 H new ATOM 0 HA ILE A 132 20.352 -3.528 3.777 1.00 0.06 H new ATOM 0 HB ILE A 132 19.200 -6.348 3.725 1.00 0.07 H new ATOM 0 HG12 ILE A 132 17.858 -3.669 4.033 1.00 0.06 H new ATOM 0 HG13 ILE A 132 17.344 -5.052 3.087 1.00 0.06 H new ATOM 0 HG21 ILE A 132 19.044 -6.043 6.121 1.00 0.08 H new ATOM 0 HG22 ILE A 132 20.712 -5.825 5.540 1.00 0.08 H new ATOM 0 HG23 ILE A 132 19.727 -4.407 5.970 1.00 0.08 H new ATOM 0 HD11 ILE A 132 15.886 -4.709 5.002 1.00 0.07 H new ATOM 0 HD12 ILE A 132 16.751 -6.257 5.146 1.00 0.07 H new ATOM 0 HD13 ILE A 132 17.274 -4.853 6.107 1.00 0.07 H new ATOM 2052 N SER A 133 21.380 -5.817 1.778 1.00 0.08 N ATOM 2053 CA SER A 133 22.495 -6.596 1.378 1.00 0.10 C ATOM 2054 C SER A 133 23.613 -5.695 0.848 1.00 0.08 C ATOM 2055 O SER A 133 24.767 -6.108 0.712 1.00 0.11 O ATOM 2056 CB SER A 133 22.028 -7.592 0.360 1.00 0.13 C ATOM 2057 OG SER A 133 21.304 -8.651 0.966 1.00 1.33 O ATOM 0 H SER A 133 20.627 -5.770 1.092 1.00 0.08 H new ATOM 0 HA SER A 133 22.915 -7.137 2.226 1.00 0.10 H new ATOM 0 HB2 SER A 133 21.398 -7.093 -0.377 1.00 0.13 H new ATOM 0 HB3 SER A 133 22.887 -7.996 -0.176 1.00 0.13 H new ATOM 0 HG SER A 133 20.406 -8.339 1.203 1.00 1.33 H new ATOM 2063 N LEU A 134 23.237 -4.457 0.555 1.00 0.08 N ATOM 2064 CA LEU A 134 24.170 -3.380 0.270 1.00 0.08 C ATOM 2065 C LEU A 134 24.694 -2.828 1.589 1.00 0.08 C ATOM 2066 O LEU A 134 25.815 -2.322 1.671 1.00 0.10 O ATOM 2067 CB LEU A 134 23.470 -2.262 -0.494 1.00 0.07 C ATOM 2068 CG LEU A 134 23.276 -2.416 -1.997 1.00 0.08 C ATOM 2069 CD1 LEU A 134 22.632 -3.729 -2.368 1.00 0.08 C ATOM 2070 CD2 LEU A 134 22.445 -1.254 -2.477 1.00 0.08 C ATOM 0 H LEU A 134 22.259 -4.171 0.508 1.00 0.08 H new ATOM 0 HA LEU A 134 24.990 -3.764 -0.337 1.00 0.08 H new ATOM 0 HB2 LEU A 134 22.486 -2.121 -0.046 1.00 0.07 H new ATOM 0 HB3 LEU A 134 24.032 -1.343 -0.325 1.00 0.07 H new ATOM 0 HG LEU A 134 24.252 -2.418 -2.482 1.00 0.08 H new ATOM 0 HD11 LEU A 134 22.518 -3.785 -3.451 1.00 0.08 H new ATOM 0 HD12 LEU A 134 23.260 -4.552 -2.026 1.00 0.08 H new ATOM 0 HD13 LEU A 134 21.652 -3.800 -1.896 1.00 0.08 H new ATOM 0 HD21 LEU A 134 22.289 -1.338 -3.553 1.00 0.08 H new ATOM 0 HD22 LEU A 134 21.481 -1.262 -1.969 1.00 0.08 H new ATOM 0 HD23 LEU A 134 22.963 -0.321 -2.257 1.00 0.08 H new ATOM 2082 N GLY A 135 23.849 -2.925 2.619 1.00 0.09 N ATOM 2083 CA GLY A 135 24.216 -2.468 3.942 1.00 0.12 C ATOM 2084 C GLY A 135 25.264 -3.349 4.586 1.00 0.27 C ATOM 2085 O GLY A 135 24.894 -4.352 5.228 1.00 1.05 O ATOM 2086 OXT GLY A 135 26.467 -3.040 4.455 1.00 1.19 O ATOM 0 H GLY A 135 22.910 -3.317 2.552 1.00 0.09 H new ATOM 0 HA2 GLY A 135 24.592 -1.447 3.879 1.00 0.12 H new ATOM 0 HA3 GLY A 135 23.328 -2.443 4.574 1.00 0.12 H new