USER MOD reduce.3.24.130724 H: found=0, std=0, add=872, rem=0, adj=37 USER MOD reduce.3.24.130724 removed 873 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 46 ASN : amide:sc= -6.53! C(o=-14!,f=-19!) USER MOD Set 1.2: A 89 ASN : amide:sc= -7.15! C(o=-14!,f=-19!) USER MOD Set 2.1: A 38 ASN : amide:sc= -1.22! C(o=-0.35!,f=-6.6!) USER MOD Set 2.2: A 42 THR OG1 : rot 153:sc= 0.863 USER MOD Set 3.1: A 32 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 36 TYR OH : rot 180:sc= 0.608 USER MOD Set 3.3: A 77 SER OG : rot 3:sc= 1.1 USER MOD Set 3.4: A 81 GLN :FLIP amide:sc= -0.833! F(o=-0.59,f=0.88!) USER MOD Single : A 29 ASN : amide:sc= -2.79! C(o=-2.8!,f=-5.3!) USER MOD Single : A 30 THR OG1 : rot 63:sc= 1.3 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.277 USER MOD Single : A 39 SER OG : rot 180:sc= 0.0143 USER MOD Single : A 40 ASN :FLIP amide:sc= 0 F(o=-0.87,f=0) USER MOD Single : A 41 LYS NZ :NH3+ -167:sc= -0.886! (180deg=-1.38!) USER MOD Single : A 45 LYS NZ :NH3+ -174:sc= 1.22 (180deg=1.04) USER MOD Single : A 47 SER OG : rot 180:sc= 0.0532 USER MOD Single : A 48 GLN :FLIP amide:sc=-0.000396 F(o=-0.94,f=-0.0004) 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+ 171:sc= 0.0176 (180deg=-0.0373) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ -176:sc= -0.304 (180deg=-0.32) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS :FLIP no HE2:sc= -11.7! C(o=-14!,f=-12!) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ -176:sc= 1.18 (180deg=1.09) USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ -172:sc= -0.127 (180deg=-0.209) USER MOD Single : A 75 TYR OH : rot 180:sc=-0.00318 USER MOD Single : A 80 THR OG1 : rot 95:sc= 1.26 USER MOD Single : A 83 LYS NZ :NH3+ -170:sc= -1.84 (180deg=-2.15!) USER MOD Single : A 86 GLN :FLIP amide:sc= -1.48 F(o=-2.2!,f=-1.5) USER MOD Single : A 91 GLN : amide:sc= -0.384 K(o=-0.38,f=-11!) USER MOD Single : A 94 LYS NZ :NH3+ -130:sc= -0.0555 (180deg=-0.882!) USER MOD Single : A 104 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 ASN : amide:sc= 0 X(o=0,f=-0.044) USER MOD Single : A 107 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 109 LYS NZ :NH3+ -162:sc= 0.819 (180deg=0.577) USER MOD Single : A 110 SER OG : rot 180:sc= 0 USER MOD Single : A 113 LYS NZ :NH3+ -156:sc= -2.26! (180deg=-3.72!) USER MOD Single : A 115 THR OG1 : rot 180:sc= -0.0538 USER MOD Single : A 118 LYS NZ :NH3+ 151:sc= -0.13 (180deg=-0.646) USER MOD Single : A 119 THR OG1 : rot -96:sc= -2.47! USER MOD Single : A 121 ASN : amide:sc= -4.26 K(o=-4.3,f=-9.5!) USER MOD Single : A 122 THR OG1 : rot 180:sc= 0 USER MOD Single : A 126 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 130 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 133 SER OG : rot 75:sc= 0.49 USER MOD ----------------------------------------------------------------- ATOM 353 N VAL A 25 -12.802 4.123 -3.106 1.00 0.22 N ATOM 354 CA VAL A 25 -12.175 2.832 -3.268 1.00 0.20 C ATOM 355 C VAL A 25 -11.323 2.742 -4.521 1.00 0.22 C ATOM 356 O VAL A 25 -10.157 2.370 -4.456 1.00 0.23 O ATOM 357 CB VAL A 25 -13.223 1.700 -3.293 1.00 0.30 C ATOM 358 CG1 VAL A 25 -12.583 0.370 -3.643 1.00 1.01 C ATOM 359 CG2 VAL A 25 -13.937 1.595 -1.968 1.00 0.85 C ATOM 0 HA VAL A 25 -11.521 2.713 -2.404 1.00 0.20 H new ATOM 0 HB VAL A 25 -13.953 1.947 -4.064 1.00 0.30 H new ATOM 0 HG11 VAL A 25 -13.345 -0.409 -3.653 1.00 1.01 H new ATOM 0 HG12 VAL A 25 -12.120 0.437 -4.627 1.00 1.01 H new ATOM 0 HG13 VAL A 25 -11.824 0.125 -2.900 1.00 1.01 H new ATOM 0 HG21 VAL A 25 -14.670 0.790 -2.013 1.00 0.85 H new ATOM 0 HG22 VAL A 25 -13.214 1.384 -1.181 1.00 0.85 H new ATOM 0 HG23 VAL A 25 -14.444 2.536 -1.752 1.00 0.85 H new ATOM 369 N ASP A 26 -11.924 3.049 -5.653 1.00 0.25 N ATOM 370 CA ASP A 26 -11.268 2.910 -6.948 1.00 0.27 C ATOM 371 C ASP A 26 -9.934 3.652 -6.985 1.00 0.23 C ATOM 372 O ASP A 26 -8.914 3.061 -7.300 1.00 0.22 O ATOM 373 CB ASP A 26 -12.175 3.406 -8.076 1.00 0.32 C ATOM 374 CG ASP A 26 -11.546 3.237 -9.444 1.00 0.39 C ATOM 375 OD1 ASP A 26 -11.634 2.131 -10.013 1.00 0.51 O ATOM 376 OD2 ASP A 26 -10.964 4.209 -9.962 1.00 0.46 O1- ATOM 0 H ASP A 26 -12.880 3.402 -5.707 1.00 0.25 H new ATOM 0 HA ASP A 26 -11.070 1.848 -7.096 1.00 0.27 H new ATOM 0 HB2 ASP A 26 -13.119 2.862 -8.044 1.00 0.32 H new ATOM 0 HB3 ASP A 26 -12.408 4.459 -7.914 1.00 0.32 H new ATOM 381 N ASP A 27 -9.946 4.934 -6.630 1.00 0.22 N ATOM 382 CA ASP A 27 -8.731 5.753 -6.626 1.00 0.21 C ATOM 383 C ASP A 27 -7.765 5.234 -5.598 1.00 0.16 C ATOM 384 O ASP A 27 -6.558 5.218 -5.829 1.00 0.16 O ATOM 385 CB ASP A 27 -9.024 7.222 -6.306 1.00 0.24 C ATOM 386 CG ASP A 27 -9.692 7.961 -7.448 1.00 0.29 C ATOM 387 OD1 ASP A 27 -10.937 7.972 -7.505 1.00 0.42 O ATOM 388 OD2 ASP A 27 -8.978 8.548 -8.292 1.00 0.45 O1- ATOM 0 H ASP A 27 -10.787 5.433 -6.339 1.00 0.22 H new ATOM 0 HA ASP A 27 -8.306 5.691 -7.628 1.00 0.21 H new ATOM 0 HB2 ASP A 27 -9.663 7.274 -5.425 1.00 0.24 H new ATOM 0 HB3 ASP A 27 -8.091 7.725 -6.053 1.00 0.24 H new ATOM 393 N PHE A 28 -8.307 4.818 -4.460 1.00 0.13 N ATOM 394 CA PHE A 28 -7.505 4.189 -3.433 1.00 0.10 C ATOM 395 C PHE A 28 -6.755 3.056 -4.061 1.00 0.10 C ATOM 396 O PHE A 28 -5.544 3.086 -4.186 1.00 0.09 O ATOM 397 CB PHE A 28 -8.367 3.623 -2.298 1.00 0.09 C ATOM 398 CG PHE A 28 -7.577 2.788 -1.346 1.00 0.08 C ATOM 399 CD1 PHE A 28 -6.862 3.385 -0.337 1.00 0.08 C ATOM 400 CD2 PHE A 28 -7.523 1.412 -1.477 1.00 0.08 C ATOM 401 CE1 PHE A 28 -6.103 2.637 0.521 1.00 0.11 C ATOM 402 CE2 PHE A 28 -6.766 0.662 -0.619 1.00 0.10 C ATOM 403 CZ PHE A 28 -6.050 1.266 0.378 1.00 0.08 C ATOM 0 H PHE A 28 -9.297 4.907 -4.231 1.00 0.13 H new ATOM 0 HA PHE A 28 -6.837 4.940 -3.010 1.00 0.10 H new ATOM 0 HB2 PHE A 28 -8.834 4.445 -1.755 1.00 0.09 H new ATOM 0 HB3 PHE A 28 -9.172 3.023 -2.722 1.00 0.09 H new ATOM 0 HD1 PHE A 28 -6.899 4.458 -0.219 1.00 0.08 H new ATOM 0 HD2 PHE A 28 -8.083 0.926 -2.263 1.00 0.08 H new ATOM 0 HE1 PHE A 28 -5.546 3.120 1.310 1.00 0.11 H new ATOM 0 HE2 PHE A 28 -6.734 -0.412 -0.729 1.00 0.10 H new ATOM 0 HZ PHE A 28 -5.447 0.673 1.049 1.00 0.08 H new ATOM 413 N ASN A 29 -7.534 2.106 -4.528 1.00 0.12 N ATOM 414 CA ASN A 29 -7.032 0.869 -5.102 1.00 0.13 C ATOM 415 C ASN A 29 -6.150 1.129 -6.283 1.00 0.13 C ATOM 416 O ASN A 29 -5.254 0.356 -6.585 1.00 0.14 O ATOM 417 CB ASN A 29 -8.203 0.009 -5.548 1.00 0.19 C ATOM 418 CG ASN A 29 -8.678 -0.923 -4.467 1.00 0.23 C ATOM 419 OD1 ASN A 29 -8.264 -2.080 -4.395 1.00 0.30 O ATOM 420 ND2 ASN A 29 -9.532 -0.417 -3.604 1.00 0.23 N ATOM 0 H ASN A 29 -8.552 2.169 -4.521 1.00 0.12 H new ATOM 0 HA ASN A 29 -6.446 0.358 -4.338 1.00 0.13 H new ATOM 0 HB2 ASN A 29 -9.027 0.653 -5.855 1.00 0.19 H new ATOM 0 HB3 ASN A 29 -7.910 -0.573 -6.422 1.00 0.19 H new ATOM 0 HD21 ASN A 29 -9.879 -0.990 -2.835 1.00 0.23 H new ATOM 0 HD22 ASN A 29 -9.847 0.548 -3.704 1.00 0.23 H new ATOM 427 N THR A 30 -6.401 2.225 -6.936 1.00 0.13 N ATOM 428 CA THR A 30 -5.701 2.548 -8.133 1.00 0.14 C ATOM 429 C THR A 30 -4.338 3.105 -7.819 1.00 0.12 C ATOM 430 O THR A 30 -3.333 2.668 -8.373 1.00 0.12 O ATOM 431 CB THR A 30 -6.486 3.565 -8.943 1.00 0.17 C ATOM 432 OG1 THR A 30 -7.641 2.956 -9.530 1.00 0.20 O ATOM 433 CG2 THR A 30 -5.616 4.175 -10.011 1.00 0.17 C ATOM 0 H THR A 30 -7.096 2.915 -6.651 1.00 0.13 H new ATOM 0 HA THR A 30 -5.585 1.633 -8.714 1.00 0.14 H new ATOM 0 HB THR A 30 -6.816 4.357 -8.271 1.00 0.17 H new ATOM 0 HG1 THR A 30 -8.243 2.646 -8.822 1.00 0.20 H new ATOM 0 HG21 THR A 30 -6.195 4.901 -10.581 1.00 0.17 H new ATOM 0 HG22 THR A 30 -4.765 4.674 -9.546 1.00 0.17 H new ATOM 0 HG23 THR A 30 -5.257 3.392 -10.679 1.00 0.17 H new ATOM 441 N LEU A 31 -4.314 4.053 -6.905 1.00 0.12 N ATOM 442 CA LEU A 31 -3.090 4.685 -6.508 1.00 0.12 C ATOM 443 C LEU A 31 -2.281 3.661 -5.764 1.00 0.11 C ATOM 444 O LEU A 31 -1.070 3.608 -5.848 1.00 0.12 O ATOM 445 CB LEU A 31 -3.408 5.886 -5.629 1.00 0.14 C ATOM 446 CG LEU A 31 -2.227 6.812 -5.346 1.00 0.17 C ATOM 447 CD1 LEU A 31 -1.527 7.197 -6.638 1.00 0.40 C ATOM 448 CD2 LEU A 31 -2.715 8.047 -4.621 1.00 0.53 C ATOM 0 H LEU A 31 -5.143 4.400 -6.423 1.00 0.12 H new ATOM 0 HA LEU A 31 -2.524 5.045 -7.367 1.00 0.12 H new ATOM 0 HB2 LEU A 31 -4.199 6.466 -6.105 1.00 0.14 H new ATOM 0 HB3 LEU A 31 -3.804 5.527 -4.679 1.00 0.14 H new ATOM 0 HG LEU A 31 -1.508 6.288 -4.716 1.00 0.17 H new ATOM 0 HD11 LEU A 31 -0.689 7.857 -6.415 1.00 0.40 H new ATOM 0 HD12 LEU A 31 -1.160 6.299 -7.134 1.00 0.40 H new ATOM 0 HD13 LEU A 31 -2.230 7.712 -7.293 1.00 0.40 H new ATOM 0 HD21 LEU A 31 -1.872 8.708 -4.419 1.00 0.53 H new ATOM 0 HD22 LEU A 31 -3.444 8.569 -5.241 1.00 0.53 H new ATOM 0 HD23 LEU A 31 -3.181 7.756 -3.680 1.00 0.53 H new ATOM 460 N TYR A 32 -3.020 2.810 -5.101 1.00 0.09 N ATOM 461 CA TYR A 32 -2.508 1.675 -4.368 1.00 0.07 C ATOM 462 C TYR A 32 -1.849 0.686 -5.303 1.00 0.08 C ATOM 463 O TYR A 32 -0.727 0.245 -5.072 1.00 0.08 O ATOM 464 CB TYR A 32 -3.706 1.066 -3.693 1.00 0.07 C ATOM 465 CG TYR A 32 -3.524 -0.302 -3.116 1.00 0.06 C ATOM 466 CD1 TYR A 32 -3.042 -0.475 -1.838 1.00 0.06 C ATOM 467 CD2 TYR A 32 -3.887 -1.420 -3.847 1.00 0.08 C ATOM 468 CE1 TYR A 32 -2.917 -1.729 -1.294 1.00 0.09 C ATOM 469 CE2 TYR A 32 -3.759 -2.682 -3.314 1.00 0.10 C ATOM 470 CZ TYR A 32 -3.275 -2.833 -2.033 1.00 0.08 C ATOM 471 OH TYR A 32 -3.155 -4.088 -1.485 1.00 0.15 O ATOM 0 H TYR A 32 -4.036 2.889 -5.053 1.00 0.09 H new ATOM 0 HA TYR A 32 -1.745 1.967 -3.646 1.00 0.07 H new ATOM 0 HB2 TYR A 32 -4.023 1.734 -2.892 1.00 0.07 H new ATOM 0 HB3 TYR A 32 -4.521 1.026 -4.416 1.00 0.07 H new ATOM 0 HD1 TYR A 32 -2.758 0.389 -1.255 1.00 0.06 H new ATOM 0 HD2 TYR A 32 -4.275 -1.300 -4.848 1.00 0.08 H new ATOM 0 HE1 TYR A 32 -2.539 -1.849 -0.289 1.00 0.09 H new ATOM 0 HE2 TYR A 32 -4.036 -3.549 -3.896 1.00 0.10 H new ATOM 0 HH TYR A 32 -3.450 -4.759 -2.136 1.00 0.15 H new ATOM 481 N ASP A 33 -2.554 0.374 -6.380 1.00 0.10 N ATOM 482 CA ASP A 33 -2.055 -0.524 -7.406 1.00 0.11 C ATOM 483 C ASP A 33 -0.849 0.100 -8.047 1.00 0.09 C ATOM 484 O ASP A 33 0.029 -0.567 -8.585 1.00 0.11 O ATOM 485 CB ASP A 33 -3.110 -0.757 -8.482 1.00 0.16 C ATOM 486 CG ASP A 33 -3.728 -2.137 -8.400 1.00 0.31 C ATOM 487 OD1 ASP A 33 -4.519 -2.397 -7.468 1.00 0.42 O ATOM 488 OD2 ASP A 33 -3.426 -2.977 -9.277 1.00 0.52 O1- ATOM 0 H ASP A 33 -3.489 0.738 -6.566 1.00 0.10 H new ATOM 0 HA ASP A 33 -1.803 -1.479 -6.945 1.00 0.11 H new ATOM 0 HB2 ASP A 33 -3.894 -0.005 -8.387 1.00 0.16 H new ATOM 0 HB3 ASP A 33 -2.658 -0.623 -9.465 1.00 0.16 H new ATOM 493 N ALA A 34 -0.845 1.405 -7.955 1.00 0.08 N ATOM 494 CA ALA A 34 0.143 2.237 -8.582 1.00 0.09 C ATOM 495 C ALA A 34 1.458 2.192 -7.833 1.00 0.08 C ATOM 496 O ALA A 34 2.526 2.274 -8.441 1.00 0.09 O ATOM 497 CB ALA A 34 -0.377 3.641 -8.625 1.00 0.10 C ATOM 0 H ALA A 34 -1.546 1.928 -7.430 1.00 0.08 H new ATOM 0 HA ALA A 34 0.329 1.870 -9.591 1.00 0.09 H new ATOM 0 HB1 ALA A 34 0.361 4.288 -9.099 1.00 0.10 H new ATOM 0 HB2 ALA A 34 -1.304 3.668 -9.198 1.00 0.10 H new ATOM 0 HB3 ALA A 34 -0.567 3.990 -7.610 1.00 0.10 H new ATOM 503 N PHE A 35 1.379 2.056 -6.507 1.00 0.06 N ATOM 504 CA PHE A 35 2.572 1.939 -5.681 1.00 0.06 C ATOM 505 C PHE A 35 3.322 0.711 -6.076 1.00 0.06 C ATOM 506 O PHE A 35 4.492 0.566 -5.797 1.00 0.08 O ATOM 507 CB PHE A 35 2.223 1.784 -4.223 1.00 0.05 C ATOM 508 CG PHE A 35 1.809 3.033 -3.553 1.00 0.05 C ATOM 509 CD1 PHE A 35 2.672 3.699 -2.711 1.00 0.05 C ATOM 510 CD2 PHE A 35 0.553 3.532 -3.761 1.00 0.06 C ATOM 511 CE1 PHE A 35 2.279 4.858 -2.091 1.00 0.06 C ATOM 512 CE2 PHE A 35 0.147 4.689 -3.152 1.00 0.06 C ATOM 513 CZ PHE A 35 1.014 5.357 -2.315 1.00 0.06 C ATOM 0 H PHE A 35 0.501 2.025 -5.988 1.00 0.06 H new ATOM 0 HA PHE A 35 3.160 2.845 -5.826 1.00 0.06 H new ATOM 0 HB2 PHE A 35 1.419 1.054 -4.131 1.00 0.05 H new ATOM 0 HB3 PHE A 35 3.086 1.375 -3.698 1.00 0.05 H new ATOM 0 HD1 PHE A 35 3.663 3.307 -2.538 1.00 0.05 H new ATOM 0 HD2 PHE A 35 -0.128 3.006 -4.414 1.00 0.06 H new ATOM 0 HE1 PHE A 35 2.958 5.377 -1.430 1.00 0.06 H new ATOM 0 HE2 PHE A 35 -0.846 5.076 -3.326 1.00 0.06 H new ATOM 0 HZ PHE A 35 0.702 6.272 -1.834 1.00 0.06 H new ATOM 523 N TYR A 36 2.606 -0.187 -6.685 1.00 0.06 N ATOM 524 CA TYR A 36 3.181 -1.405 -7.151 1.00 0.06 C ATOM 525 C TYR A 36 3.562 -1.259 -8.592 1.00 0.08 C ATOM 526 O TYR A 36 2.779 -0.820 -9.437 1.00 0.11 O ATOM 527 CB TYR A 36 2.219 -2.561 -6.988 1.00 0.07 C ATOM 528 CG TYR A 36 1.777 -2.799 -5.575 1.00 0.06 C ATOM 529 CD1 TYR A 36 2.629 -3.394 -4.666 1.00 0.07 C ATOM 530 CD2 TYR A 36 0.500 -2.463 -5.162 1.00 0.07 C ATOM 531 CE1 TYR A 36 2.221 -3.651 -3.376 1.00 0.09 C ATOM 532 CE2 TYR A 36 0.081 -2.708 -3.874 1.00 0.08 C ATOM 533 CZ TYR A 36 0.942 -3.306 -2.983 1.00 0.07 C ATOM 534 OH TYR A 36 0.526 -3.564 -1.698 1.00 0.11 O ATOM 0 H TYR A 36 1.608 -0.092 -6.871 1.00 0.06 H new ATOM 0 HA TYR A 36 4.068 -1.617 -6.555 1.00 0.06 H new ATOM 0 HB2 TYR A 36 1.340 -2.377 -7.606 1.00 0.07 H new ATOM 0 HB3 TYR A 36 2.691 -3.468 -7.367 1.00 0.07 H new ATOM 0 HD1 TYR A 36 3.630 -3.662 -4.971 1.00 0.07 H new ATOM 0 HD2 TYR A 36 -0.180 -2.001 -5.862 1.00 0.07 H new ATOM 0 HE1 TYR A 36 2.897 -4.119 -2.676 1.00 0.09 H new ATOM 0 HE2 TYR A 36 -0.917 -2.433 -3.565 1.00 0.08 H new ATOM 0 HH TYR A 36 -0.398 -3.258 -1.586 1.00 0.11 H new ATOM 544 N THR A 37 4.786 -1.611 -8.843 1.00 0.08 N ATOM 545 CA THR A 37 5.341 -1.550 -10.186 1.00 0.11 C ATOM 546 C THR A 37 4.624 -2.538 -11.100 1.00 0.14 C ATOM 547 O THR A 37 4.616 -2.388 -12.322 1.00 0.17 O ATOM 548 CB THR A 37 6.846 -1.864 -10.198 1.00 0.12 C ATOM 549 OG1 THR A 37 7.061 -3.279 -10.199 1.00 0.14 O ATOM 550 CG2 THR A 37 7.518 -1.278 -8.980 1.00 0.11 C ATOM 0 H THR A 37 5.437 -1.949 -8.134 1.00 0.08 H new ATOM 0 HA THR A 37 5.196 -0.532 -10.546 1.00 0.11 H new ATOM 0 HB THR A 37 7.271 -1.425 -11.100 1.00 0.12 H new ATOM 0 HG1 THR A 37 8.023 -3.464 -10.208 1.00 0.14 H new ATOM 0 HG21 THR A 37 8.583 -1.510 -9.005 1.00 0.11 H new ATOM 0 HG22 THR A 37 7.382 -0.197 -8.975 1.00 0.11 H new ATOM 0 HG23 THR A 37 7.075 -1.704 -8.080 1.00 0.11 H new ATOM 558 N ASN A 38 4.026 -3.546 -10.485 1.00 0.15 N ATOM 559 CA ASN A 38 3.318 -4.585 -11.201 1.00 0.26 C ATOM 560 C ASN A 38 2.068 -4.962 -10.419 1.00 0.29 C ATOM 561 O ASN A 38 2.009 -4.767 -9.205 1.00 0.71 O ATOM 562 CB ASN A 38 4.231 -5.806 -11.392 1.00 0.38 C ATOM 563 CG ASN A 38 4.573 -6.526 -10.093 1.00 0.65 C ATOM 564 OD1 ASN A 38 4.595 -5.936 -9.011 1.00 1.52 O ATOM 565 ND2 ASN A 38 4.857 -7.813 -10.196 1.00 0.99 N ATOM 0 H ASN A 38 4.020 -3.663 -9.472 1.00 0.15 H new ATOM 0 HA ASN A 38 3.026 -4.224 -12.187 1.00 0.26 H new ATOM 0 HB2 ASN A 38 3.746 -6.509 -12.069 1.00 0.38 H new ATOM 0 HB3 ASN A 38 5.155 -5.486 -11.873 1.00 0.38 H new ATOM 0 HD21 ASN A 38 5.104 -8.349 -9.364 1.00 0.99 H new ATOM 0 HD22 ASN A 38 4.829 -8.270 -11.107 1.00 0.99 H new ATOM 572 N SER A 39 1.067 -5.494 -11.104 1.00 0.33 N ATOM 573 CA SER A 39 -0.202 -5.798 -10.459 1.00 0.28 C ATOM 574 C SER A 39 -0.120 -7.060 -9.613 1.00 0.22 C ATOM 575 O SER A 39 -1.071 -7.399 -8.909 1.00 0.24 O ATOM 576 CB SER A 39 -1.317 -5.928 -11.485 1.00 0.35 C ATOM 577 OG SER A 39 -0.914 -6.737 -12.578 1.00 0.36 O ATOM 0 H SER A 39 1.107 -5.723 -12.097 1.00 0.33 H new ATOM 0 HA SER A 39 -0.429 -4.964 -9.795 1.00 0.28 H new ATOM 0 HB2 SER A 39 -2.200 -6.361 -11.014 1.00 0.35 H new ATOM 0 HB3 SER A 39 -1.601 -4.939 -11.846 1.00 0.35 H new ATOM 0 HG SER A 39 -1.649 -6.806 -13.222 1.00 0.36 H new ATOM 583 N ASN A 40 1.007 -7.763 -9.680 1.00 0.20 N ATOM 584 CA ASN A 40 1.260 -8.836 -8.732 1.00 0.20 C ATOM 585 C ASN A 40 1.539 -8.237 -7.367 1.00 0.16 C ATOM 586 O ASN A 40 1.457 -8.919 -6.347 1.00 0.18 O ATOM 587 CB ASN A 40 2.429 -9.734 -9.146 1.00 0.26 C ATOM 588 CG ASN A 40 2.186 -10.544 -10.414 1.00 0.43 C ATOM 589 OD1 ASN A 40 0.952 -10.969 -10.648 1.00 1.09 O flip ATOM 590 ND2 ASN A 40 3.119 -10.811 -11.172 1.00 1.15 N flip ATOM 0 H ASN A 40 1.745 -7.611 -10.368 1.00 0.20 H new ATOM 0 HA ASN A 40 0.370 -9.465 -8.706 1.00 0.20 H new ATOM 0 HB2 ASN A 40 3.314 -9.114 -9.290 1.00 0.26 H new ATOM 0 HB3 ASN A 40 2.651 -10.420 -8.329 1.00 0.26 H new ATOM 0 HD21 ASN A 40 4.058 -10.470 -10.965 1.00 1.15 H new ATOM 0 HD22 ASN A 40 2.953 -11.373 -12.007 1.00 1.15 H new ATOM 597 N LYS A 41 1.851 -6.926 -7.375 1.00 0.13 N ATOM 598 CA LYS A 41 2.064 -6.158 -6.167 1.00 0.11 C ATOM 599 C LYS A 41 3.137 -6.799 -5.326 1.00 0.11 C ATOM 600 O LYS A 41 3.037 -6.931 -4.110 1.00 0.12 O ATOM 601 CB LYS A 41 0.732 -5.996 -5.479 1.00 0.11 C ATOM 602 CG LYS A 41 -0.305 -5.530 -6.467 1.00 0.13 C ATOM 603 CD LYS A 41 -1.687 -5.698 -5.931 1.00 0.17 C ATOM 604 CE LYS A 41 -2.362 -4.370 -5.822 1.00 0.20 C ATOM 605 NZ LYS A 41 -3.843 -4.504 -5.805 1.00 0.66 N1+ ATOM 0 H LYS A 41 1.959 -6.383 -8.231 1.00 0.13 H new ATOM 0 HA LYS A 41 2.439 -5.157 -6.379 1.00 0.11 H new ATOM 0 HB2 LYS A 41 0.425 -6.943 -5.036 1.00 0.11 H new ATOM 0 HB3 LYS A 41 0.819 -5.277 -4.664 1.00 0.11 H new ATOM 0 HG2 LYS A 41 -0.133 -4.481 -6.709 1.00 0.13 H new ATOM 0 HG3 LYS A 41 -0.203 -6.092 -7.395 1.00 0.13 H new ATOM 0 HD2 LYS A 41 -2.262 -6.354 -6.585 1.00 0.17 H new ATOM 0 HD3 LYS A 41 -1.650 -6.177 -4.953 1.00 0.17 H new ATOM 0 HE2 LYS A 41 -2.032 -3.868 -4.913 1.00 0.20 H new ATOM 0 HE3 LYS A 41 -2.063 -3.740 -6.660 1.00 0.20 H new ATOM 0 HZ1 LYS A 41 -4.278 -3.570 -5.950 1.00 0.66 H new ATOM 0 HZ2 LYS A 41 -4.142 -5.147 -6.565 1.00 0.66 H new ATOM 0 HZ3 LYS A 41 -4.146 -4.888 -4.887 1.00 0.66 H new ATOM 619 N THR A 42 4.179 -7.172 -6.038 1.00 0.11 N ATOM 620 CA THR A 42 5.341 -7.826 -5.488 1.00 0.12 C ATOM 621 C THR A 42 6.540 -6.898 -5.580 1.00 0.10 C ATOM 622 O THR A 42 7.670 -7.259 -5.253 1.00 0.13 O ATOM 623 CB THR A 42 5.603 -9.099 -6.281 1.00 0.16 C ATOM 624 OG1 THR A 42 5.703 -8.781 -7.673 1.00 0.18 O ATOM 625 CG2 THR A 42 4.467 -10.073 -6.065 1.00 0.21 C ATOM 0 H THR A 42 4.240 -7.023 -7.045 1.00 0.11 H new ATOM 0 HA THR A 42 5.171 -8.074 -4.440 1.00 0.12 H new ATOM 0 HB THR A 42 6.536 -9.551 -5.944 1.00 0.16 H new ATOM 0 HG1 THR A 42 6.266 -9.447 -8.121 1.00 0.18 H new ATOM 0 HG21 THR A 42 4.656 -10.984 -6.633 1.00 0.21 H new ATOM 0 HG22 THR A 42 4.392 -10.315 -5.005 1.00 0.21 H new ATOM 0 HG23 THR A 42 3.533 -9.623 -6.401 1.00 0.21 H new ATOM 633 N ALA A 43 6.257 -5.685 -6.019 1.00 0.09 N ATOM 634 CA ALA A 43 7.271 -4.686 -6.275 1.00 0.09 C ATOM 635 C ALA A 43 6.641 -3.313 -6.218 1.00 0.07 C ATOM 636 O ALA A 43 5.486 -3.145 -6.598 1.00 0.09 O ATOM 637 CB ALA A 43 7.902 -4.920 -7.626 1.00 0.10 C ATOM 0 H ALA A 43 5.307 -5.366 -6.209 1.00 0.09 H new ATOM 0 HA ALA A 43 8.051 -4.756 -5.517 1.00 0.09 H new ATOM 0 HB1 ALA A 43 8.664 -4.162 -7.808 1.00 0.10 H new ATOM 0 HB2 ALA A 43 8.361 -5.908 -7.647 1.00 0.10 H new ATOM 0 HB3 ALA A 43 7.137 -4.859 -8.400 1.00 0.10 H new ATOM 643 N LEU A 44 7.391 -2.344 -5.737 1.00 0.06 N ATOM 644 CA LEU A 44 6.854 -1.032 -5.487 1.00 0.06 C ATOM 645 C LEU A 44 7.602 0.102 -6.161 1.00 0.08 C ATOM 646 O LEU A 44 8.828 0.167 -6.164 1.00 0.09 O ATOM 647 CB LEU A 44 6.833 -0.819 -4.006 1.00 0.06 C ATOM 648 CG LEU A 44 5.803 -1.658 -3.306 1.00 0.04 C ATOM 649 CD1 LEU A 44 6.446 -2.560 -2.292 1.00 0.05 C ATOM 650 CD2 LEU A 44 4.848 -0.756 -2.632 1.00 0.05 C ATOM 0 H LEU A 44 8.381 -2.446 -5.511 1.00 0.06 H new ATOM 0 HA LEU A 44 5.855 -1.007 -5.923 1.00 0.06 H new ATOM 0 HB2 LEU A 44 7.818 -1.047 -3.598 1.00 0.06 H new ATOM 0 HB3 LEU A 44 6.638 0.233 -3.799 1.00 0.06 H new ATOM 0 HG LEU A 44 5.290 -2.283 -4.037 1.00 0.04 H new ATOM 0 HD11 LEU A 44 5.679 -3.157 -1.798 1.00 0.05 H new ATOM 0 HD12 LEU A 44 7.156 -3.220 -2.791 1.00 0.05 H new ATOM 0 HD13 LEU A 44 6.970 -1.958 -1.550 1.00 0.05 H new ATOM 0 HD21 LEU A 44 4.091 -1.347 -2.117 1.00 0.05 H new ATOM 0 HD22 LEU A 44 5.380 -0.138 -1.909 1.00 0.05 H new ATOM 0 HD23 LEU A 44 4.367 -0.116 -3.372 1.00 0.05 H new ATOM 662 N LYS A 45 6.805 0.998 -6.704 1.00 0.10 N ATOM 663 CA LYS A 45 7.253 2.211 -7.320 1.00 0.12 C ATOM 664 C LYS A 45 7.458 3.238 -6.255 1.00 0.12 C ATOM 665 O LYS A 45 6.612 3.427 -5.388 1.00 0.14 O ATOM 666 CB LYS A 45 6.182 2.745 -8.237 1.00 0.15 C ATOM 667 CG LYS A 45 6.240 2.239 -9.643 1.00 0.26 C ATOM 668 CD LYS A 45 7.278 2.952 -10.478 1.00 1.23 C ATOM 669 CE LYS A 45 7.038 2.691 -11.955 1.00 1.55 C ATOM 670 NZ LYS A 45 8.006 3.412 -12.811 1.00 1.95 N1+ ATOM 0 H LYS A 45 5.791 0.889 -6.725 1.00 0.10 H new ATOM 0 HA LYS A 45 8.170 2.009 -7.874 1.00 0.12 H new ATOM 0 HB2 LYS A 45 5.208 2.494 -7.817 1.00 0.15 H new ATOM 0 HB3 LYS A 45 6.251 3.833 -8.256 1.00 0.15 H new ATOM 0 HG2 LYS A 45 6.460 1.171 -9.632 1.00 0.26 H new ATOM 0 HG3 LYS A 45 5.261 2.358 -10.108 1.00 0.26 H new ATOM 0 HD2 LYS A 45 7.240 4.023 -10.280 1.00 1.23 H new ATOM 0 HD3 LYS A 45 8.275 2.612 -10.199 1.00 1.23 H new ATOM 0 HE2 LYS A 45 7.109 1.621 -12.150 1.00 1.55 H new ATOM 0 HE3 LYS A 45 6.025 2.996 -12.217 1.00 1.55 H new ATOM 0 HZ1 LYS A 45 7.745 3.288 -13.810 1.00 1.95 H new ATOM 0 HZ2 LYS A 45 7.994 4.424 -12.572 1.00 1.95 H new ATOM 0 HZ3 LYS A 45 8.961 3.031 -12.653 1.00 1.95 H new ATOM 684 N ASN A 46 8.523 3.943 -6.380 1.00 0.15 N ATOM 685 CA ASN A 46 8.931 4.860 -5.323 1.00 0.15 C ATOM 686 C ASN A 46 8.311 6.233 -5.491 1.00 0.14 C ATOM 687 O ASN A 46 8.122 6.962 -4.518 1.00 0.17 O ATOM 688 CB ASN A 46 10.440 4.967 -5.218 1.00 0.22 C ATOM 689 CG ASN A 46 11.045 3.666 -4.813 1.00 0.62 C ATOM 690 OD1 ASN A 46 10.721 2.607 -5.351 1.00 1.78 O ATOM 691 ND2 ASN A 46 11.893 3.733 -3.818 1.00 0.54 N ATOM 0 H ASN A 46 9.141 3.919 -7.191 1.00 0.15 H new ATOM 0 HA ASN A 46 8.558 4.437 -4.390 1.00 0.15 H new ATOM 0 HB2 ASN A 46 10.853 5.280 -6.177 1.00 0.22 H new ATOM 0 HB3 ASN A 46 10.703 5.736 -4.491 1.00 0.22 H new ATOM 0 HD21 ASN A 46 12.319 2.881 -3.453 1.00 0.54 H new ATOM 0 HD22 ASN A 46 12.127 4.637 -3.408 1.00 0.54 H new ATOM 698 N SER A 47 7.977 6.579 -6.723 1.00 0.14 N ATOM 699 CA SER A 47 7.314 7.842 -7.008 1.00 0.16 C ATOM 700 C SER A 47 5.939 7.892 -6.344 1.00 0.13 C ATOM 701 O SER A 47 5.411 8.963 -6.043 1.00 0.17 O ATOM 702 CB SER A 47 7.195 8.027 -8.520 1.00 0.21 C ATOM 703 OG SER A 47 6.903 6.793 -9.161 1.00 1.32 O ATOM 0 H SER A 47 8.155 6.001 -7.545 1.00 0.14 H new ATOM 0 HA SER A 47 7.910 8.657 -6.598 1.00 0.16 H new ATOM 0 HB2 SER A 47 6.410 8.751 -8.741 1.00 0.21 H new ATOM 0 HB3 SER A 47 8.125 8.435 -8.915 1.00 0.21 H new ATOM 0 HG SER A 47 6.830 6.936 -10.128 1.00 1.32 H new ATOM 709 N GLN A 48 5.377 6.716 -6.099 1.00 0.10 N ATOM 710 CA GLN A 48 4.076 6.594 -5.481 1.00 0.10 C ATOM 711 C GLN A 48 4.134 6.850 -3.986 1.00 0.09 C ATOM 712 O GLN A 48 3.139 7.237 -3.398 1.00 0.10 O ATOM 713 CB GLN A 48 3.553 5.200 -5.745 1.00 0.13 C ATOM 714 CG GLN A 48 3.598 4.811 -7.213 1.00 0.15 C ATOM 715 CD GLN A 48 2.687 5.651 -8.086 1.00 0.27 C ATOM 716 OE1 GLN A 48 1.585 6.120 -7.525 1.00 0.82 O flip ATOM 717 NE2 GLN A 48 2.972 5.872 -9.262 1.00 0.49 N flip ATOM 0 H GLN A 48 5.815 5.823 -6.325 1.00 0.10 H new ATOM 0 HA GLN A 48 3.412 7.344 -5.910 1.00 0.10 H new ATOM 0 HB2 GLN A 48 4.139 4.484 -5.168 1.00 0.13 H new ATOM 0 HB3 GLN A 48 2.525 5.131 -5.389 1.00 0.13 H new ATOM 0 HG2 GLN A 48 4.622 4.903 -7.575 1.00 0.15 H new ATOM 0 HG3 GLN A 48 3.318 3.762 -7.312 1.00 0.15 H new ATOM 0 HE21 GLN A 48 3.832 5.492 -9.658 1.00 0.49 H new ATOM 0 HE22 GLN A 48 2.349 6.435 -9.841 1.00 0.49 H new ATOM 726 N PHE A 49 5.298 6.650 -3.380 1.00 0.09 N ATOM 727 CA PHE A 49 5.448 6.778 -1.931 1.00 0.09 C ATOM 728 C PHE A 49 4.982 8.141 -1.426 1.00 0.11 C ATOM 729 O PHE A 49 4.558 8.275 -0.279 1.00 0.13 O ATOM 730 CB PHE A 49 6.896 6.582 -1.494 1.00 0.09 C ATOM 731 CG PHE A 49 7.467 5.213 -1.710 1.00 0.08 C ATOM 732 CD1 PHE A 49 8.654 4.884 -1.098 1.00 0.10 C ATOM 733 CD2 PHE A 49 6.834 4.263 -2.489 1.00 0.09 C ATOM 734 CE1 PHE A 49 9.207 3.639 -1.246 1.00 0.13 C ATOM 735 CE2 PHE A 49 7.392 3.003 -2.650 1.00 0.11 C ATOM 736 CZ PHE A 49 8.579 2.693 -2.021 1.00 0.07 C ATOM 0 H PHE A 49 6.156 6.397 -3.870 1.00 0.09 H new ATOM 0 HA PHE A 49 4.823 5.996 -1.500 1.00 0.09 H new ATOM 0 HB2 PHE A 49 7.517 7.301 -2.028 1.00 0.09 H new ATOM 0 HB3 PHE A 49 6.970 6.822 -0.433 1.00 0.09 H new ATOM 0 HD1 PHE A 49 9.159 5.620 -0.490 1.00 0.10 H new ATOM 0 HD2 PHE A 49 5.900 4.503 -2.975 1.00 0.09 H new ATOM 0 HE1 PHE A 49 10.138 3.401 -0.753 1.00 0.13 H new ATOM 0 HE2 PHE A 49 6.898 2.267 -3.267 1.00 0.11 H new ATOM 0 HZ PHE A 49 9.014 1.711 -2.137 1.00 0.07 H new ATOM 746 N ASP A 50 5.058 9.148 -2.287 1.00 0.11 N ATOM 747 CA ASP A 50 4.658 10.501 -1.917 1.00 0.15 C ATOM 748 C ASP A 50 3.147 10.551 -1.748 1.00 0.15 C ATOM 749 O ASP A 50 2.602 11.399 -1.042 1.00 0.20 O ATOM 750 CB ASP A 50 5.107 11.492 -2.992 1.00 0.19 C ATOM 751 CG ASP A 50 4.970 12.940 -2.555 1.00 0.29 C ATOM 752 OD1 ASP A 50 4.044 13.630 -3.038 1.00 0.41 O ATOM 753 OD2 ASP A 50 5.792 13.399 -1.734 1.00 0.36 O1- ATOM 0 H ASP A 50 5.393 9.054 -3.246 1.00 0.11 H new ATOM 0 HA ASP A 50 5.132 10.776 -0.975 1.00 0.15 H new ATOM 0 HB2 ASP A 50 6.147 11.293 -3.251 1.00 0.19 H new ATOM 0 HB3 ASP A 50 4.517 11.333 -3.895 1.00 0.19 H new ATOM 758 N LYS A 51 2.491 9.601 -2.392 1.00 0.11 N ATOM 759 CA LYS A 51 1.050 9.455 -2.345 1.00 0.11 C ATOM 760 C LYS A 51 0.651 8.450 -1.296 1.00 0.10 C ATOM 761 O LYS A 51 -0.484 8.030 -1.261 1.00 0.11 O ATOM 762 CB LYS A 51 0.545 8.949 -3.671 1.00 0.13 C ATOM 763 CG LYS A 51 1.429 9.321 -4.817 1.00 0.14 C ATOM 764 CD LYS A 51 0.676 10.115 -5.832 1.00 0.49 C ATOM 765 CE LYS A 51 1.600 10.674 -6.884 1.00 0.45 C ATOM 766 NZ LYS A 51 2.288 11.904 -6.416 1.00 1.47 N1+ ATOM 0 H LYS A 51 2.954 8.900 -2.971 1.00 0.11 H new ATOM 0 HA LYS A 51 0.624 10.431 -2.111 1.00 0.11 H new ATOM 0 HB2 LYS A 51 0.454 7.864 -3.628 1.00 0.13 H new ATOM 0 HB3 LYS A 51 -0.455 9.346 -3.848 1.00 0.13 H new ATOM 0 HG2 LYS A 51 2.279 9.899 -4.454 1.00 0.14 H new ATOM 0 HG3 LYS A 51 1.831 8.420 -5.279 1.00 0.14 H new ATOM 0 HD2 LYS A 51 -0.078 9.485 -6.304 1.00 0.49 H new ATOM 0 HD3 LYS A 51 0.146 10.930 -5.339 1.00 0.49 H new ATOM 0 HE2 LYS A 51 2.342 9.922 -7.153 1.00 0.45 H new ATOM 0 HE3 LYS A 51 1.031 10.897 -7.787 1.00 0.45 H new ATOM 0 HZ1 LYS A 51 2.914 12.258 -7.167 1.00 1.47 H new ATOM 0 HZ2 LYS A 51 1.581 12.630 -6.184 1.00 1.47 H new ATOM 0 HZ3 LYS A 51 2.851 11.686 -5.569 1.00 1.47 H new ATOM 780 N LEU A 52 1.585 7.991 -0.498 1.00 0.09 N ATOM 781 CA LEU A 52 1.243 7.048 0.548 1.00 0.08 C ATOM 782 C LEU A 52 0.345 7.702 1.593 1.00 0.09 C ATOM 783 O LEU A 52 -0.576 7.074 2.109 1.00 0.09 O ATOM 784 CB LEU A 52 2.492 6.477 1.192 1.00 0.08 C ATOM 785 CG LEU A 52 2.345 5.083 1.769 1.00 0.08 C ATOM 786 CD1 LEU A 52 2.457 5.141 3.261 1.00 0.07 C ATOM 787 CD2 LEU A 52 1.039 4.423 1.346 1.00 0.08 C ATOM 0 H LEU A 52 2.571 8.247 -0.547 1.00 0.09 H new ATOM 0 HA LEU A 52 0.692 6.225 0.094 1.00 0.08 H new ATOM 0 HB2 LEU A 52 3.289 6.462 0.449 1.00 0.08 H new ATOM 0 HB3 LEU A 52 2.810 7.150 1.988 1.00 0.08 H new ATOM 0 HG LEU A 52 3.151 4.466 1.372 1.00 0.08 H new ATOM 0 HD11 LEU A 52 2.351 4.138 3.673 1.00 0.07 H new ATOM 0 HD12 LEU A 52 3.431 5.546 3.537 1.00 0.07 H new ATOM 0 HD13 LEU A 52 1.671 5.782 3.660 1.00 0.07 H new ATOM 0 HD21 LEU A 52 0.977 3.426 1.783 1.00 0.08 H new ATOM 0 HD22 LEU A 52 0.199 5.024 1.693 1.00 0.08 H new ATOM 0 HD23 LEU A 52 1.006 4.346 0.259 1.00 0.08 H new ATOM 799 N SER A 53 0.596 8.968 1.887 1.00 0.10 N ATOM 800 CA SER A 53 -0.306 9.729 2.736 1.00 0.11 C ATOM 801 C SER A 53 -1.606 9.974 1.981 1.00 0.11 C ATOM 802 O SER A 53 -2.659 10.194 2.572 1.00 0.13 O ATOM 803 CB SER A 53 0.337 11.056 3.154 1.00 0.14 C ATOM 804 OG SER A 53 -0.470 11.755 4.091 1.00 1.25 O ATOM 0 H SER A 53 1.409 9.486 1.554 1.00 0.10 H new ATOM 0 HA SER A 53 -0.516 9.163 3.644 1.00 0.11 H new ATOM 0 HB2 SER A 53 1.318 10.865 3.589 1.00 0.14 H new ATOM 0 HB3 SER A 53 0.495 11.678 2.273 1.00 0.14 H new ATOM 0 HG SER A 53 -0.031 12.596 4.338 1.00 1.25 H new ATOM 810 N GLN A 54 -1.513 9.903 0.661 1.00 0.10 N ATOM 811 CA GLN A 54 -2.655 10.020 -0.207 1.00 0.11 C ATOM 812 C GLN A 54 -3.436 8.708 -0.232 1.00 0.09 C ATOM 813 O GLN A 54 -4.649 8.696 -0.264 1.00 0.10 O ATOM 814 CB GLN A 54 -2.192 10.368 -1.598 1.00 0.12 C ATOM 815 CG GLN A 54 -3.320 10.643 -2.546 1.00 0.17 C ATOM 816 CD GLN A 54 -3.275 12.037 -3.121 1.00 0.69 C ATOM 817 OE1 GLN A 54 -3.778 12.987 -2.526 1.00 1.24 O ATOM 818 NE2 GLN A 54 -2.714 12.158 -4.305 1.00 0.70 N ATOM 0 H GLN A 54 -0.632 9.761 0.167 1.00 0.10 H new ATOM 0 HA GLN A 54 -3.309 10.808 0.167 1.00 0.11 H new ATOM 0 HB2 GLN A 54 -1.545 11.244 -1.550 1.00 0.12 H new ATOM 0 HB3 GLN A 54 -1.590 9.548 -1.989 1.00 0.12 H new ATOM 0 HG2 GLN A 54 -3.289 9.918 -3.360 1.00 0.17 H new ATOM 0 HG3 GLN A 54 -4.268 10.500 -2.027 1.00 0.17 H new ATOM 0 HE21 GLN A 54 -2.308 11.342 -4.763 1.00 0.70 H new ATOM 0 HE22 GLN A 54 -2.685 13.068 -4.765 1.00 0.70 H new ATOM 827 N LEU A 55 -2.709 7.607 -0.221 1.00 0.08 N ATOM 828 CA LEU A 55 -3.267 6.281 -0.124 1.00 0.07 C ATOM 829 C LEU A 55 -3.901 6.130 1.237 1.00 0.07 C ATOM 830 O LEU A 55 -4.871 5.406 1.423 1.00 0.08 O ATOM 831 CB LEU A 55 -2.138 5.280 -0.333 1.00 0.06 C ATOM 832 CG LEU A 55 -2.468 4.067 -1.190 1.00 0.06 C ATOM 833 CD1 LEU A 55 -2.974 2.929 -0.328 1.00 0.06 C ATOM 834 CD2 LEU A 55 -3.490 4.426 -2.257 1.00 0.10 C ATOM 0 H LEU A 55 -1.691 7.615 -0.281 1.00 0.08 H new ATOM 0 HA LEU A 55 -4.033 6.105 -0.879 1.00 0.07 H new ATOM 0 HB2 LEU A 55 -1.296 5.802 -0.788 1.00 0.06 H new ATOM 0 HB3 LEU A 55 -1.805 4.929 0.644 1.00 0.06 H new ATOM 0 HG LEU A 55 -1.555 3.741 -1.688 1.00 0.06 H new ATOM 0 HD11 LEU A 55 -3.205 2.070 -0.958 1.00 0.06 H new ATOM 0 HD12 LEU A 55 -2.208 2.652 0.396 1.00 0.06 H new ATOM 0 HD13 LEU A 55 -3.874 3.245 0.199 1.00 0.06 H new ATOM 0 HD21 LEU A 55 -3.712 3.545 -2.859 1.00 0.10 H new ATOM 0 HD22 LEU A 55 -4.404 4.780 -1.781 1.00 0.10 H new ATOM 0 HD23 LEU A 55 -3.087 5.211 -2.897 1.00 0.10 H new ATOM 846 N LYS A 56 -3.348 6.872 2.178 1.00 0.07 N ATOM 847 CA LYS A 56 -3.897 6.958 3.510 1.00 0.08 C ATOM 848 C LYS A 56 -5.099 7.870 3.481 1.00 0.09 C ATOM 849 O LYS A 56 -6.017 7.749 4.272 1.00 0.12 O ATOM 850 CB LYS A 56 -2.846 7.512 4.471 1.00 0.10 C ATOM 851 CG LYS A 56 -3.220 7.401 5.936 1.00 0.11 C ATOM 852 CD LYS A 56 -4.270 6.332 6.159 1.00 0.11 C ATOM 853 CE LYS A 56 -4.457 6.035 7.631 1.00 0.20 C ATOM 854 NZ LYS A 56 -4.914 7.237 8.378 1.00 0.82 N1+ ATOM 0 H LYS A 56 -2.506 7.430 2.036 1.00 0.07 H new ATOM 0 HA LYS A 56 -4.194 5.967 3.852 1.00 0.08 H new ATOM 0 HB2 LYS A 56 -1.906 6.984 4.307 1.00 0.10 H new ATOM 0 HB3 LYS A 56 -2.669 8.561 4.232 1.00 0.10 H new ATOM 0 HG2 LYS A 56 -2.332 7.169 6.523 1.00 0.11 H new ATOM 0 HG3 LYS A 56 -3.595 8.361 6.291 1.00 0.11 H new ATOM 0 HD2 LYS A 56 -5.218 6.656 5.729 1.00 0.11 H new ATOM 0 HD3 LYS A 56 -3.979 5.420 5.637 1.00 0.11 H new ATOM 0 HE2 LYS A 56 -5.185 5.233 7.751 1.00 0.20 H new ATOM 0 HE3 LYS A 56 -3.517 5.679 8.053 1.00 0.20 H new ATOM 0 HZ1 LYS A 56 -5.178 6.964 9.346 1.00 0.82 H new ATOM 0 HZ2 LYS A 56 -4.146 7.937 8.412 1.00 0.82 H new ATOM 0 HZ3 LYS A 56 -5.739 7.651 7.898 1.00 0.82 H new ATOM 868 N THR A 57 -5.066 8.767 2.537 1.00 0.09 N ATOM 869 CA THR A 57 -6.115 9.719 2.336 1.00 0.10 C ATOM 870 C THR A 57 -7.303 9.047 1.678 1.00 0.09 C ATOM 871 O THR A 57 -8.446 9.308 2.021 1.00 0.11 O ATOM 872 CB THR A 57 -5.595 10.887 1.483 1.00 0.11 C ATOM 873 OG1 THR A 57 -5.510 12.088 2.260 1.00 0.14 O ATOM 874 CG2 THR A 57 -6.434 11.107 0.247 1.00 0.12 C ATOM 0 H THR A 57 -4.295 8.857 1.875 1.00 0.09 H new ATOM 0 HA THR A 57 -6.441 10.114 3.298 1.00 0.10 H new ATOM 0 HB THR A 57 -4.593 10.618 1.148 1.00 0.11 H new ATOM 0 HG1 THR A 57 -5.175 12.818 1.698 1.00 0.14 H new ATOM 0 HG21 THR A 57 -6.028 11.942 -0.324 1.00 0.12 H new ATOM 0 HG22 THR A 57 -6.420 10.207 -0.367 1.00 0.12 H new ATOM 0 HG23 THR A 57 -7.460 11.331 0.539 1.00 0.12 H new ATOM 882 N LEU A 58 -7.010 8.181 0.729 1.00 0.09 N ATOM 883 CA LEU A 58 -8.006 7.405 0.056 1.00 0.09 C ATOM 884 C LEU A 58 -8.547 6.345 0.977 1.00 0.09 C ATOM 885 O LEU A 58 -9.735 6.085 0.995 1.00 0.12 O ATOM 886 CB LEU A 58 -7.358 6.829 -1.172 1.00 0.11 C ATOM 887 CG LEU A 58 -6.816 7.898 -2.093 1.00 0.11 C ATOM 888 CD1 LEU A 58 -5.703 7.328 -2.941 1.00 0.13 C ATOM 889 CD2 LEU A 58 -7.947 8.469 -2.937 1.00 0.16 C ATOM 0 H LEU A 58 -6.059 8.002 0.407 1.00 0.09 H new ATOM 0 HA LEU A 58 -8.861 8.012 -0.240 1.00 0.09 H new ATOM 0 HB2 LEU A 58 -6.547 6.165 -0.874 1.00 0.11 H new ATOM 0 HB3 LEU A 58 -8.085 6.222 -1.712 1.00 0.11 H new ATOM 0 HG LEU A 58 -6.395 8.716 -1.509 1.00 0.11 H new ATOM 0 HD11 LEU A 58 -5.316 8.103 -3.603 1.00 0.13 H new ATOM 0 HD12 LEU A 58 -4.901 6.969 -2.296 1.00 0.13 H new ATOM 0 HD13 LEU A 58 -6.087 6.500 -3.537 1.00 0.13 H new ATOM 0 HD21 LEU A 58 -7.553 9.239 -3.600 1.00 0.16 H new ATOM 0 HD22 LEU A 58 -8.395 7.673 -3.532 1.00 0.16 H new ATOM 0 HD23 LEU A 58 -8.704 8.904 -2.285 1.00 0.16 H new ATOM 901 N LEU A 59 -7.669 5.757 1.763 1.00 0.07 N ATOM 902 CA LEU A 59 -8.089 4.893 2.849 1.00 0.07 C ATOM 903 C LEU A 59 -8.901 5.707 3.841 1.00 0.09 C ATOM 904 O LEU A 59 -9.869 5.233 4.402 1.00 0.11 O ATOM 905 CB LEU A 59 -6.862 4.307 3.533 1.00 0.07 C ATOM 906 CG LEU A 59 -7.079 2.990 4.269 1.00 0.08 C ATOM 907 CD1 LEU A 59 -7.045 3.203 5.743 1.00 0.09 C ATOM 908 CD2 LEU A 59 -8.399 2.379 3.910 1.00 0.08 C ATOM 0 H LEU A 59 -6.659 5.861 1.671 1.00 0.07 H new ATOM 0 HA LEU A 59 -8.701 4.078 2.463 1.00 0.07 H new ATOM 0 HB2 LEU A 59 -6.087 4.158 2.781 1.00 0.07 H new ATOM 0 HB3 LEU A 59 -6.480 5.040 4.244 1.00 0.07 H new ATOM 0 HG LEU A 59 -6.275 2.317 3.969 1.00 0.08 H new ATOM 0 HD11 LEU A 59 -7.202 2.252 6.252 1.00 0.09 H new ATOM 0 HD12 LEU A 59 -6.076 3.612 6.029 1.00 0.09 H new ATOM 0 HD13 LEU A 59 -7.832 3.901 6.028 1.00 0.09 H new ATOM 0 HD21 LEU A 59 -8.525 1.441 4.451 1.00 0.08 H new ATOM 0 HD22 LEU A 59 -9.203 3.064 4.180 1.00 0.08 H new ATOM 0 HD23 LEU A 59 -8.431 2.187 2.838 1.00 0.08 H new ATOM 920 N ASP A 60 -8.492 6.939 4.044 1.00 0.09 N ATOM 921 CA ASP A 60 -9.255 7.887 4.842 1.00 0.11 C ATOM 922 C ASP A 60 -10.589 8.168 4.189 1.00 0.12 C ATOM 923 O ASP A 60 -11.526 8.646 4.822 1.00 0.16 O ATOM 924 CB ASP A 60 -8.493 9.197 4.995 1.00 0.17 C ATOM 925 CG ASP A 60 -8.294 9.574 6.446 1.00 0.42 C ATOM 926 OD1 ASP A 60 -7.623 8.813 7.176 1.00 0.66 O ATOM 927 OD2 ASP A 60 -8.808 10.632 6.864 1.00 0.66 O1- ATOM 0 H ASP A 60 -7.624 7.317 3.664 1.00 0.09 H new ATOM 0 HA ASP A 60 -9.414 7.446 5.826 1.00 0.11 H new ATOM 0 HB2 ASP A 60 -7.522 9.110 4.507 1.00 0.17 H new ATOM 0 HB3 ASP A 60 -9.036 9.993 4.485 1.00 0.17 H new ATOM 932 N LYS A 61 -10.657 7.895 2.904 1.00 0.12 N ATOM 933 CA LYS A 61 -11.895 7.992 2.179 1.00 0.14 C ATOM 934 C LYS A 61 -12.710 6.739 2.390 1.00 0.12 C ATOM 935 O LYS A 61 -13.925 6.723 2.237 1.00 0.17 O ATOM 936 CB LYS A 61 -11.623 8.227 0.704 1.00 0.19 C ATOM 937 CG LYS A 61 -10.875 9.508 0.471 1.00 0.25 C ATOM 938 CD LYS A 61 -11.007 9.998 -0.965 1.00 0.39 C ATOM 939 CE LYS A 61 -12.141 11.006 -1.133 1.00 1.20 C ATOM 940 NZ LYS A 61 -13.450 10.502 -0.631 1.00 1.92 N1+ ATOM 0 H LYS A 61 -9.859 7.602 2.340 1.00 0.12 H new ATOM 0 HA LYS A 61 -12.467 8.841 2.553 1.00 0.14 H new ATOM 0 HB2 LYS A 61 -11.048 7.392 0.303 1.00 0.19 H new ATOM 0 HB3 LYS A 61 -12.567 8.254 0.160 1.00 0.19 H new ATOM 0 HG2 LYS A 61 -11.249 10.274 1.150 1.00 0.25 H new ATOM 0 HG3 LYS A 61 -9.821 9.360 0.707 1.00 0.25 H new ATOM 0 HD2 LYS A 61 -10.068 10.455 -1.278 1.00 0.39 H new ATOM 0 HD3 LYS A 61 -11.181 9.146 -1.622 1.00 0.39 H new ATOM 0 HE2 LYS A 61 -11.885 11.924 -0.604 1.00 1.20 H new ATOM 0 HE3 LYS A 61 -12.238 11.263 -2.188 1.00 1.20 H new ATOM 0 HZ1 LYS A 61 -14.192 11.202 -0.833 1.00 1.92 H new ATOM 0 HZ2 LYS A 61 -13.681 9.605 -1.104 1.00 1.92 H new ATOM 0 HZ3 LYS A 61 -13.392 10.347 0.396 1.00 1.92 H new ATOM 954 N LEU A 62 -12.015 5.708 2.800 1.00 0.10 N ATOM 955 CA LEU A 62 -12.637 4.432 3.107 1.00 0.11 C ATOM 956 C LEU A 62 -13.071 4.468 4.538 1.00 0.12 C ATOM 957 O LEU A 62 -13.914 3.696 4.979 1.00 0.14 O ATOM 958 CB LEU A 62 -11.681 3.251 2.901 1.00 0.11 C ATOM 959 CG LEU A 62 -11.519 2.769 1.465 1.00 0.11 C ATOM 960 CD1 LEU A 62 -12.725 3.160 0.673 1.00 0.13 C ATOM 961 CD2 LEU A 62 -10.275 3.311 0.814 1.00 0.11 C ATOM 0 H LEU A 62 -11.004 5.723 2.932 1.00 0.10 H new ATOM 0 HA LEU A 62 -13.480 4.285 2.431 1.00 0.11 H new ATOM 0 HB2 LEU A 62 -10.699 3.532 3.282 1.00 0.11 H new ATOM 0 HB3 LEU A 62 -12.031 2.415 3.507 1.00 0.11 H new ATOM 0 HG LEU A 62 -11.419 1.684 1.488 1.00 0.11 H new ATOM 0 HD11 LEU A 62 -12.612 2.816 -0.355 1.00 0.13 H new ATOM 0 HD12 LEU A 62 -13.612 2.704 1.112 1.00 0.13 H new ATOM 0 HD13 LEU A 62 -12.831 4.245 0.683 1.00 0.13 H new ATOM 0 HD21 LEU A 62 -10.207 2.937 -0.208 1.00 0.11 H new ATOM 0 HD22 LEU A 62 -10.317 4.400 0.800 1.00 0.11 H new ATOM 0 HD23 LEU A 62 -9.399 2.988 1.377 1.00 0.11 H new ATOM 973 N GLU A 63 -12.409 5.342 5.261 1.00 0.11 N ATOM 974 CA GLU A 63 -12.712 5.613 6.638 1.00 0.14 C ATOM 975 C GLU A 63 -14.190 5.788 6.889 1.00 0.16 C ATOM 976 O GLU A 63 -14.876 6.519 6.175 1.00 0.20 O ATOM 977 CB GLU A 63 -11.963 6.825 7.085 1.00 0.16 C ATOM 978 CG GLU A 63 -10.689 6.439 7.770 1.00 0.17 C ATOM 979 CD GLU A 63 -10.913 5.942 9.185 1.00 0.85 C ATOM 980 OE1 GLU A 63 -10.401 6.573 10.130 1.00 1.29 O ATOM 981 OE2 GLU A 63 -11.598 4.917 9.362 1.00 1.75 O1- ATOM 0 H GLU A 63 -11.631 5.892 4.897 1.00 0.11 H new ATOM 0 HA GLU A 63 -12.399 4.745 7.218 1.00 0.14 H new ATOM 0 HB2 GLU A 63 -11.742 7.459 6.226 1.00 0.16 H new ATOM 0 HB3 GLU A 63 -12.583 7.412 7.763 1.00 0.16 H new ATOM 0 HG2 GLU A 63 -10.191 5.662 7.191 1.00 0.17 H new ATOM 0 HG3 GLU A 63 -10.019 7.298 7.793 1.00 0.17 H new ATOM 988 N GLY A 64 -14.675 5.109 7.904 1.00 0.18 N ATOM 989 CA GLY A 64 -16.076 5.154 8.205 1.00 0.20 C ATOM 990 C GLY A 64 -16.846 4.106 7.438 1.00 0.20 C ATOM 991 O GLY A 64 -17.991 3.813 7.765 1.00 0.26 O ATOM 0 H GLY A 64 -14.119 4.524 8.528 1.00 0.18 H new ATOM 0 HA2 GLY A 64 -16.223 5.004 9.274 1.00 0.20 H new ATOM 0 HA3 GLY A 64 -16.468 6.142 7.965 1.00 0.20 H new ATOM 995 N SER A 65 -16.209 3.528 6.426 1.00 0.16 N ATOM 996 CA SER A 65 -16.841 2.515 5.599 1.00 0.16 C ATOM 997 C SER A 65 -16.214 1.156 5.905 1.00 0.18 C ATOM 998 O SER A 65 -15.161 1.093 6.539 1.00 0.25 O ATOM 999 CB SER A 65 -16.668 2.884 4.121 1.00 0.19 C ATOM 1000 OG SER A 65 -16.928 4.264 3.910 1.00 0.27 O ATOM 0 H SER A 65 -15.249 3.748 6.160 1.00 0.16 H new ATOM 0 HA SER A 65 -17.908 2.461 5.815 1.00 0.16 H new ATOM 0 HB2 SER A 65 -15.654 2.647 3.799 1.00 0.19 H new ATOM 0 HB3 SER A 65 -17.344 2.285 3.511 1.00 0.19 H new ATOM 0 HG SER A 65 -16.810 4.478 2.961 1.00 0.27 H new ATOM 1006 N ARG A 66 -16.847 0.075 5.482 1.00 0.21 N ATOM 1007 CA ARG A 66 -16.310 -1.261 5.736 1.00 0.22 C ATOM 1008 C ARG A 66 -15.059 -1.509 4.910 1.00 0.21 C ATOM 1009 O ARG A 66 -14.148 -2.217 5.335 1.00 0.24 O ATOM 1010 CB ARG A 66 -17.344 -2.322 5.413 1.00 0.26 C ATOM 1011 CG ARG A 66 -17.657 -2.373 3.944 1.00 0.47 C ATOM 1012 CD ARG A 66 -18.500 -3.563 3.576 1.00 0.47 C ATOM 1013 NE ARG A 66 -18.739 -3.632 2.137 1.00 1.46 N ATOM 1014 CZ ARG A 66 -19.767 -4.272 1.584 1.00 1.87 C ATOM 1015 NH1 ARG A 66 -20.639 -4.918 2.349 1.00 1.50 N1+ ATOM 1016 NH2 ARG A 66 -19.922 -4.273 0.269 1.00 3.05 N ATOM 0 H ARG A 66 -17.726 0.090 4.965 1.00 0.21 H new ATOM 0 HA ARG A 66 -16.053 -1.319 6.794 1.00 0.22 H new ATOM 0 HB2 ARG A 66 -16.979 -3.296 5.740 1.00 0.26 H new ATOM 0 HB3 ARG A 66 -18.258 -2.120 5.972 1.00 0.26 H new ATOM 0 HG2 ARG A 66 -18.177 -1.460 3.655 1.00 0.47 H new ATOM 0 HG3 ARG A 66 -16.726 -2.402 3.378 1.00 0.47 H new ATOM 0 HD2 ARG A 66 -18.005 -4.476 3.907 1.00 0.47 H new ATOM 0 HD3 ARG A 66 -19.454 -3.510 4.101 1.00 0.47 H new ATOM 0 HE ARG A 66 -18.078 -3.161 1.518 1.00 1.46 H new ATOM 0 HH11 ARG A 66 -20.522 -4.924 3.362 1.00 1.50 H new ATOM 0 HH12 ARG A 66 -21.426 -5.408 1.923 1.00 1.50 H new ATOM 0 HH21 ARG A 66 -19.253 -3.782 -0.324 1.00 3.05 H new ATOM 0 HH22 ARG A 66 -20.711 -4.764 -0.151 1.00 3.05 H new ATOM 1030 N GLU A 67 -15.024 -0.900 3.738 1.00 0.19 N ATOM 1031 CA GLU A 67 -13.932 -1.041 2.809 1.00 0.18 C ATOM 1032 C GLU A 67 -12.646 -0.639 3.442 1.00 0.15 C ATOM 1033 O GLU A 67 -11.607 -1.211 3.180 1.00 0.14 O ATOM 1034 CB GLU A 67 -14.221 -0.179 1.624 1.00 0.19 C ATOM 1035 CG GLU A 67 -14.846 -0.950 0.518 1.00 0.33 C ATOM 1036 CD GLU A 67 -16.231 -1.445 0.872 1.00 1.54 C ATOM 1037 OE1 GLU A 67 -16.565 -2.605 0.543 1.00 1.70 O ATOM 1038 OE2 GLU A 67 -16.983 -0.686 1.511 1.00 2.51 O1- ATOM 0 H GLU A 67 -15.768 -0.286 3.406 1.00 0.19 H new ATOM 0 HA GLU A 67 -13.835 -2.083 2.504 1.00 0.18 H new ATOM 0 HB2 GLU A 67 -14.884 0.634 1.920 1.00 0.19 H new ATOM 0 HB3 GLU A 67 -13.295 0.276 1.272 1.00 0.19 H new ATOM 0 HG2 GLU A 67 -14.904 -0.323 -0.372 1.00 0.33 H new ATOM 0 HG3 GLU A 67 -14.212 -1.801 0.268 1.00 0.33 H new ATOM 1045 N HIS A 68 -12.762 0.351 4.279 1.00 0.14 N ATOM 1046 CA HIS A 68 -11.666 0.838 5.095 1.00 0.13 C ATOM 1047 C HIS A 68 -10.857 -0.273 5.675 1.00 0.14 C ATOM 1048 O HIS A 68 -9.668 -0.204 5.694 1.00 0.13 O ATOM 1049 CB HIS A 68 -12.182 1.632 6.255 1.00 0.15 C ATOM 1050 CG HIS A 68 -11.092 2.393 6.900 1.00 0.15 C ATOM 1051 ND1 HIS A 68 -10.412 3.427 6.424 1.00 0.17 N flip ATOM 1052 CD2 HIS A 68 -10.534 2.098 8.119 1.00 0.14 C flip ATOM 1053 CE1 HIS A 68 -9.457 3.753 7.329 1.00 0.17 C flip ATOM 1054 NE2 HIS A 68 -9.545 2.942 8.341 1.00 0.15 N flip ATOM 0 H HIS A 68 -13.635 0.859 4.423 1.00 0.14 H new ATOM 0 HA HIS A 68 -11.050 1.445 4.432 1.00 0.13 H new ATOM 0 HB2 HIS A 68 -12.958 2.318 5.915 1.00 0.15 H new ATOM 0 HB3 HIS A 68 -12.644 0.964 6.982 1.00 0.15 H new ATOM 0 HD1 HIS A 68 -10.578 3.895 5.533 1.00 0.17 H new ATOM 0 HD2 HIS A 68 -10.851 1.308 8.784 1.00 0.14 H new ATOM 0 HE1 HIS A 68 -8.741 4.555 7.226 1.00 0.17 H new ATOM 1063 N THR A 69 -11.526 -1.256 6.189 1.00 0.15 N ATOM 1064 CA THR A 69 -10.875 -2.404 6.788 1.00 0.16 C ATOM 1065 C THR A 69 -9.942 -3.069 5.809 1.00 0.15 C ATOM 1066 O THR A 69 -8.751 -3.259 6.046 1.00 0.15 O ATOM 1067 CB THR A 69 -11.928 -3.422 7.136 1.00 0.19 C ATOM 1068 OG1 THR A 69 -12.809 -2.927 8.155 1.00 0.22 O ATOM 1069 CG2 THR A 69 -11.296 -4.729 7.546 1.00 0.21 C ATOM 0 H THR A 69 -12.545 -1.296 6.211 1.00 0.15 H new ATOM 0 HA THR A 69 -10.319 -2.062 7.661 1.00 0.16 H new ATOM 0 HB THR A 69 -12.527 -3.606 6.244 1.00 0.19 H new ATOM 0 HG1 THR A 69 -13.485 -3.606 8.362 1.00 0.22 H new ATOM 0 HG21 THR A 69 -12.076 -5.449 7.793 1.00 0.21 H new ATOM 0 HG22 THR A 69 -10.693 -5.115 6.724 1.00 0.21 H new ATOM 0 HG23 THR A 69 -10.661 -4.569 8.418 1.00 0.21 H new ATOM 1077 N LEU A 70 -10.541 -3.372 4.699 1.00 0.15 N ATOM 1078 CA LEU A 70 -9.949 -4.103 3.629 1.00 0.16 C ATOM 1079 C LEU A 70 -8.854 -3.280 3.083 1.00 0.13 C ATOM 1080 O LEU A 70 -7.735 -3.720 2.889 1.00 0.12 O ATOM 1081 CB LEU A 70 -11.077 -4.361 2.611 1.00 0.18 C ATOM 1082 CG LEU A 70 -10.711 -4.608 1.145 1.00 0.20 C ATOM 1083 CD1 LEU A 70 -10.547 -3.294 0.389 1.00 0.19 C ATOM 1084 CD2 LEU A 70 -9.474 -5.481 1.047 1.00 0.21 C ATOM 0 H LEU A 70 -11.506 -3.101 4.508 1.00 0.15 H new ATOM 0 HA LEU A 70 -9.520 -5.060 3.925 1.00 0.16 H new ATOM 0 HB2 LEU A 70 -11.643 -5.225 2.959 1.00 0.18 H new ATOM 0 HB3 LEU A 70 -11.751 -3.505 2.642 1.00 0.18 H new ATOM 0 HG LEU A 70 -11.531 -5.145 0.669 1.00 0.20 H new ATOM 0 HD11 LEU A 70 -10.287 -3.501 -0.649 1.00 0.19 H new ATOM 0 HD12 LEU A 70 -11.482 -2.735 0.424 1.00 0.19 H new ATOM 0 HD13 LEU A 70 -9.754 -2.705 0.851 1.00 0.19 H new ATOM 0 HD21 LEU A 70 -9.228 -5.647 -0.002 1.00 0.21 H new ATOM 0 HD22 LEU A 70 -8.639 -4.985 1.542 1.00 0.21 H new ATOM 0 HD23 LEU A 70 -9.666 -6.439 1.530 1.00 0.21 H new ATOM 1096 N ALA A 71 -9.199 -2.059 2.946 1.00 0.11 N ATOM 1097 CA ALA A 71 -8.390 -1.105 2.303 1.00 0.09 C ATOM 1098 C ALA A 71 -7.339 -0.570 3.238 1.00 0.07 C ATOM 1099 O ALA A 71 -6.346 -0.053 2.802 1.00 0.06 O ATOM 1100 CB ALA A 71 -9.285 -0.022 1.795 1.00 0.10 C ATOM 0 H ALA A 71 -10.083 -1.685 3.291 1.00 0.11 H new ATOM 0 HA ALA A 71 -7.853 -1.559 1.470 1.00 0.09 H new ATOM 0 HB1 ALA A 71 -8.687 0.737 1.289 1.00 0.10 H new ATOM 0 HB2 ALA A 71 -10.005 -0.444 1.094 1.00 0.10 H new ATOM 0 HB3 ALA A 71 -9.817 0.433 2.631 1.00 0.10 H new ATOM 1106 N LYS A 72 -7.566 -0.687 4.523 1.00 0.08 N ATOM 1107 CA LYS A 72 -6.575 -0.380 5.493 1.00 0.09 C ATOM 1108 C LYS A 72 -5.636 -1.519 5.497 1.00 0.10 C ATOM 1109 O LYS A 72 -4.446 -1.372 5.666 1.00 0.10 O ATOM 1110 CB LYS A 72 -7.186 -0.248 6.855 1.00 0.11 C ATOM 1111 CG LYS A 72 -6.171 0.116 7.889 1.00 0.14 C ATOM 1112 CD LYS A 72 -6.753 1.070 8.894 1.00 0.17 C ATOM 1113 CE LYS A 72 -6.011 1.020 10.223 1.00 0.22 C ATOM 1114 NZ LYS A 72 -4.598 1.469 10.098 1.00 1.35 N1+ ATOM 0 H LYS A 72 -8.453 -1.001 4.916 1.00 0.08 H new ATOM 0 HA LYS A 72 -6.083 0.563 5.253 1.00 0.09 H new ATOM 0 HB2 LYS A 72 -7.967 0.512 6.830 1.00 0.11 H new ATOM 0 HB3 LYS A 72 -7.664 -1.188 7.131 1.00 0.11 H new ATOM 0 HG2 LYS A 72 -5.821 -0.784 8.395 1.00 0.14 H new ATOM 0 HG3 LYS A 72 -5.303 0.570 7.410 1.00 0.14 H new ATOM 0 HD2 LYS A 72 -6.716 2.084 8.496 1.00 0.17 H new ATOM 0 HD3 LYS A 72 -7.804 0.830 9.056 1.00 0.17 H new ATOM 0 HE2 LYS A 72 -6.527 1.649 10.949 1.00 0.22 H new ATOM 0 HE3 LYS A 72 -6.033 0.002 10.611 1.00 0.22 H new ATOM 0 HZ1 LYS A 72 -4.115 1.354 11.012 1.00 1.35 H new ATOM 0 HZ2 LYS A 72 -4.115 0.897 9.376 1.00 1.35 H new ATOM 0 HZ3 LYS A 72 -4.575 2.470 9.819 1.00 1.35 H new ATOM 1128 N SER A 73 -6.205 -2.674 5.276 1.00 0.10 N ATOM 1129 CA SER A 73 -5.406 -3.853 5.210 1.00 0.12 C ATOM 1130 C SER A 73 -4.663 -3.894 3.877 1.00 0.11 C ATOM 1131 O SER A 73 -3.708 -4.648 3.709 1.00 0.13 O ATOM 1132 CB SER A 73 -6.242 -5.116 5.426 1.00 0.16 C ATOM 1133 OG SER A 73 -5.412 -6.256 5.600 1.00 1.18 O ATOM 0 H SER A 73 -7.206 -2.816 5.141 1.00 0.10 H new ATOM 0 HA SER A 73 -4.675 -3.823 6.018 1.00 0.12 H new ATOM 0 HB2 SER A 73 -6.879 -4.989 6.302 1.00 0.16 H new ATOM 0 HB3 SER A 73 -6.902 -5.270 4.572 1.00 0.16 H new ATOM 0 HG SER A 73 -5.971 -7.049 5.738 1.00 1.18 H new ATOM 1139 N LYS A 74 -5.127 -3.086 2.925 1.00 0.09 N ATOM 1140 CA LYS A 74 -4.411 -2.851 1.698 1.00 0.08 C ATOM 1141 C LYS A 74 -3.409 -1.762 1.900 1.00 0.06 C ATOM 1142 O LYS A 74 -2.219 -1.920 1.666 1.00 0.05 O ATOM 1143 CB LYS A 74 -5.382 -2.433 0.636 1.00 0.08 C ATOM 1144 CG LYS A 74 -6.421 -3.475 0.397 1.00 0.10 C ATOM 1145 CD LYS A 74 -7.462 -2.959 -0.524 1.00 0.12 C ATOM 1146 CE LYS A 74 -7.229 -3.525 -1.878 1.00 0.22 C ATOM 1147 NZ LYS A 74 -7.758 -4.907 -2.025 1.00 1.02 N1+ ATOM 0 H LYS A 74 -6.011 -2.582 2.994 1.00 0.09 H new ATOM 0 HA LYS A 74 -3.898 -3.764 1.397 1.00 0.08 H new ATOM 0 HB2 LYS A 74 -5.863 -1.500 0.930 1.00 0.08 H new ATOM 0 HB3 LYS A 74 -4.844 -2.236 -0.291 1.00 0.08 H new ATOM 0 HG2 LYS A 74 -5.961 -4.368 -0.027 1.00 0.10 H new ATOM 0 HG3 LYS A 74 -6.876 -3.769 1.343 1.00 0.10 H new ATOM 0 HD2 LYS A 74 -8.453 -3.235 -0.165 1.00 0.12 H new ATOM 0 HD3 LYS A 74 -7.428 -1.870 -0.559 1.00 0.12 H new ATOM 0 HE2 LYS A 74 -7.698 -2.881 -2.622 1.00 0.22 H new ATOM 0 HE3 LYS A 74 -6.159 -3.526 -2.087 1.00 0.22 H new ATOM 0 HZ1 LYS A 74 -7.451 -5.301 -2.937 1.00 1.02 H new ATOM 0 HZ2 LYS A 74 -7.396 -5.501 -1.252 1.00 1.02 H new ATOM 0 HZ3 LYS A 74 -8.797 -4.887 -1.989 1.00 1.02 H new ATOM 1161 N TYR A 75 -3.938 -0.658 2.352 1.00 0.05 N ATOM 1162 CA TYR A 75 -3.183 0.523 2.621 1.00 0.04 C ATOM 1163 C TYR A 75 -2.006 0.224 3.513 1.00 0.05 C ATOM 1164 O TYR A 75 -0.880 0.494 3.157 1.00 0.05 O ATOM 1165 CB TYR A 75 -4.058 1.548 3.318 1.00 0.05 C ATOM 1166 CG TYR A 75 -3.219 2.560 4.051 1.00 0.05 C ATOM 1167 CD1 TYR A 75 -3.010 2.452 5.413 1.00 0.09 C ATOM 1168 CD2 TYR A 75 -2.583 3.581 3.360 1.00 0.07 C ATOM 1169 CE1 TYR A 75 -2.185 3.340 6.073 1.00 0.15 C ATOM 1170 CE2 TYR A 75 -1.765 4.478 4.005 1.00 0.13 C ATOM 1171 CZ TYR A 75 -1.567 4.355 5.366 1.00 0.08 C ATOM 1172 OH TYR A 75 -0.742 5.239 6.020 1.00 0.25 O ATOM 0 H TYR A 75 -4.934 -0.558 2.547 1.00 0.05 H new ATOM 0 HA TYR A 75 -2.824 0.910 1.667 1.00 0.04 H new ATOM 0 HB2 TYR A 75 -4.687 2.053 2.585 1.00 0.05 H new ATOM 0 HB3 TYR A 75 -4.725 1.046 4.019 1.00 0.05 H new ATOM 0 HD1 TYR A 75 -3.498 1.664 5.967 1.00 0.09 H new ATOM 0 HD2 TYR A 75 -2.733 3.673 2.294 1.00 0.07 H new ATOM 0 HE1 TYR A 75 -2.023 3.243 7.136 1.00 0.15 H new ATOM 0 HE2 TYR A 75 -1.282 5.271 3.453 1.00 0.13 H new ATOM 0 HH TYR A 75 -0.387 5.890 5.379 1.00 0.25 H new ATOM 1182 N ASP A 76 -2.291 -0.358 4.668 1.00 0.06 N ATOM 1183 CA ASP A 76 -1.312 -0.507 5.720 1.00 0.08 C ATOM 1184 C ASP A 76 -0.251 -1.454 5.235 1.00 0.09 C ATOM 1185 O ASP A 76 0.922 -1.358 5.572 1.00 0.13 O ATOM 1186 CB ASP A 76 -1.953 -1.077 6.984 1.00 0.13 C ATOM 1187 CG ASP A 76 -1.770 -0.190 8.198 1.00 0.39 C ATOM 1188 OD1 ASP A 76 -2.673 0.621 8.493 1.00 0.56 O ATOM 1189 OD2 ASP A 76 -0.725 -0.306 8.873 1.00 0.65 O1- ATOM 0 H ASP A 76 -3.209 -0.739 4.897 1.00 0.06 H new ATOM 0 HA ASP A 76 -0.889 0.468 5.962 1.00 0.08 H new ATOM 0 HB2 ASP A 76 -3.018 -1.226 6.808 1.00 0.13 H new ATOM 0 HB3 ASP A 76 -1.524 -2.058 7.191 1.00 0.13 H new ATOM 1194 N SER A 77 -0.716 -2.343 4.392 1.00 0.07 N ATOM 1195 CA SER A 77 0.085 -3.344 3.754 1.00 0.07 C ATOM 1196 C SER A 77 1.054 -2.656 2.828 1.00 0.06 C ATOM 1197 O SER A 77 2.273 -2.743 2.976 1.00 0.06 O ATOM 1198 CB SER A 77 -0.875 -4.239 2.970 1.00 0.08 C ATOM 1199 OG SER A 77 -0.216 -5.200 2.173 1.00 0.10 O ATOM 0 H SER A 77 -1.700 -2.386 4.125 1.00 0.07 H new ATOM 0 HA SER A 77 0.654 -3.940 4.467 1.00 0.07 H new ATOM 0 HB2 SER A 77 -1.538 -4.749 3.669 1.00 0.08 H new ATOM 0 HB3 SER A 77 -1.502 -3.616 2.332 1.00 0.08 H new ATOM 0 HG SER A 77 0.751 -5.139 2.320 1.00 0.10 H new ATOM 1205 N LEU A 78 0.467 -1.891 1.942 1.00 0.04 N ATOM 1206 CA LEU A 78 1.147 -1.202 0.894 1.00 0.04 C ATOM 1207 C LEU A 78 2.077 -0.160 1.497 1.00 0.04 C ATOM 1208 O LEU A 78 3.204 0.053 1.056 1.00 0.04 O ATOM 1209 CB LEU A 78 0.041 -0.576 0.066 1.00 0.03 C ATOM 1210 CG LEU A 78 0.443 0.100 -1.222 1.00 0.03 C ATOM 1211 CD1 LEU A 78 0.495 1.576 -0.972 1.00 0.03 C ATOM 1212 CD2 LEU A 78 1.779 -0.416 -1.699 1.00 0.04 C ATOM 0 H LEU A 78 -0.540 -1.730 1.938 1.00 0.04 H new ATOM 0 HA LEU A 78 1.772 -1.849 0.279 1.00 0.04 H new ATOM 0 HB2 LEU A 78 -0.684 -1.354 -0.173 1.00 0.03 H new ATOM 0 HB3 LEU A 78 -0.472 0.158 0.687 1.00 0.03 H new ATOM 0 HG LEU A 78 -0.283 -0.117 -2.005 1.00 0.03 H new ATOM 0 HD11 LEU A 78 0.784 2.090 -1.889 1.00 0.03 H new ATOM 0 HD12 LEU A 78 -0.487 1.926 -0.654 1.00 0.03 H new ATOM 0 HD13 LEU A 78 1.226 1.787 -0.192 1.00 0.03 H new ATOM 0 HD21 LEU A 78 2.051 0.084 -2.629 1.00 0.04 H new ATOM 0 HD22 LEU A 78 2.538 -0.214 -0.943 1.00 0.04 H new ATOM 0 HD23 LEU A 78 1.714 -1.491 -1.870 1.00 0.04 H new ATOM 1224 N ALA A 79 1.580 0.429 2.554 1.00 0.04 N ATOM 1225 CA ALA A 79 2.263 1.456 3.297 1.00 0.04 C ATOM 1226 C ALA A 79 3.470 0.894 3.967 1.00 0.05 C ATOM 1227 O ALA A 79 4.485 1.553 4.071 1.00 0.07 O ATOM 1228 CB ALA A 79 1.303 2.054 4.316 1.00 0.05 C ATOM 0 H ALA A 79 0.661 0.200 2.933 1.00 0.04 H new ATOM 0 HA ALA A 79 2.595 2.241 2.618 1.00 0.04 H new ATOM 0 HB1 ALA A 79 1.813 2.833 4.883 1.00 0.05 H new ATOM 0 HB2 ALA A 79 0.445 2.484 3.799 1.00 0.05 H new ATOM 0 HB3 ALA A 79 0.962 1.274 4.997 1.00 0.05 H new ATOM 1234 N THR A 80 3.362 -0.334 4.377 1.00 0.05 N ATOM 1235 CA THR A 80 4.450 -1.014 5.018 1.00 0.05 C ATOM 1236 C THR A 80 5.488 -1.435 4.001 1.00 0.05 C ATOM 1237 O THR A 80 6.674 -1.389 4.267 1.00 0.05 O ATOM 1238 CB THR A 80 3.934 -2.246 5.726 1.00 0.06 C ATOM 1239 OG1 THR A 80 3.085 -1.872 6.820 1.00 0.07 O ATOM 1240 CG2 THR A 80 5.080 -3.099 6.232 1.00 0.07 C ATOM 0 H THR A 80 2.516 -0.895 4.277 1.00 0.05 H new ATOM 0 HA THR A 80 4.906 -0.332 5.735 1.00 0.05 H new ATOM 0 HB THR A 80 3.357 -2.831 5.009 1.00 0.06 H new ATOM 0 HG1 THR A 80 2.151 -1.873 6.524 1.00 0.07 H new ATOM 0 HG21 THR A 80 4.683 -3.979 6.738 1.00 0.07 H new ATOM 0 HG22 THR A 80 5.699 -3.412 5.391 1.00 0.07 H new ATOM 0 HG23 THR A 80 5.683 -2.520 6.931 1.00 0.07 H new ATOM 1248 N GLN A 81 5.029 -1.836 2.831 1.00 0.05 N ATOM 1249 CA GLN A 81 5.871 -2.293 1.796 1.00 0.05 C ATOM 1250 C GLN A 81 6.693 -1.173 1.306 1.00 0.05 C ATOM 1251 O GLN A 81 7.885 -1.321 1.063 1.00 0.05 O ATOM 1252 CB GLN A 81 4.996 -2.860 0.712 1.00 0.05 C ATOM 1253 CG GLN A 81 4.346 -4.099 1.229 1.00 0.05 C ATOM 1254 CD GLN A 81 3.080 -4.477 0.558 1.00 0.07 C ATOM 1255 OE1 GLN A 81 2.219 -5.016 1.371 1.00 0.09 O flip ATOM 1256 NE2 GLN A 81 2.876 -4.266 -0.627 1.00 0.07 N flip ATOM 0 H GLN A 81 4.038 -1.845 2.591 1.00 0.05 H new ATOM 0 HA GLN A 81 6.552 -3.069 2.146 1.00 0.05 H new ATOM 0 HB2 GLN A 81 4.241 -2.132 0.415 1.00 0.05 H new ATOM 0 HB3 GLN A 81 5.589 -3.085 -0.175 1.00 0.05 H new ATOM 0 HG2 GLN A 81 5.050 -4.926 1.133 1.00 0.05 H new ATOM 0 HG3 GLN A 81 4.149 -3.969 2.293 1.00 0.05 H new ATOM 0 HE21 GLN A 81 3.603 -3.839 -1.201 1.00 0.07 H new ATOM 0 HE22 GLN A 81 1.979 -4.517 -1.043 1.00 0.07 H new ATOM 1265 N ILE A 82 6.069 -0.031 1.198 1.00 0.04 N ATOM 1266 CA ILE A 82 6.827 1.106 0.841 1.00 0.04 C ATOM 1267 C ILE A 82 7.644 1.569 2.042 1.00 0.05 C ATOM 1268 O ILE A 82 8.816 1.808 1.899 1.00 0.05 O ATOM 1269 CB ILE A 82 6.006 2.287 0.263 1.00 0.05 C ATOM 1270 CG1 ILE A 82 5.254 3.041 1.321 1.00 0.05 C ATOM 1271 CG2 ILE A 82 5.030 1.863 -0.806 1.00 0.05 C ATOM 1272 CD1 ILE A 82 5.989 4.273 1.753 1.00 0.06 C ATOM 0 H ILE A 82 5.072 0.122 1.349 1.00 0.04 H new ATOM 0 HA ILE A 82 7.475 0.787 0.025 1.00 0.04 H new ATOM 0 HB ILE A 82 6.755 2.941 -0.184 1.00 0.05 H new ATOM 0 HG12 ILE A 82 4.271 3.319 0.941 1.00 0.05 H new ATOM 0 HG13 ILE A 82 5.091 2.394 2.183 1.00 0.05 H new ATOM 0 HG21 ILE A 82 4.487 2.735 -1.169 1.00 0.05 H new ATOM 0 HG22 ILE A 82 5.572 1.403 -1.632 1.00 0.05 H new ATOM 0 HG23 ILE A 82 4.325 1.144 -0.390 1.00 0.05 H new ATOM 0 HD11 ILE A 82 5.412 4.791 2.519 1.00 0.06 H new ATOM 0 HD12 ILE A 82 6.962 3.993 2.158 1.00 0.06 H new ATOM 0 HD13 ILE A 82 6.129 4.933 0.896 1.00 0.06 H new ATOM 1284 N LYS A 83 7.018 1.688 3.227 1.00 0.05 N ATOM 1285 CA LYS A 83 7.716 2.085 4.452 1.00 0.05 C ATOM 1286 C LYS A 83 8.937 1.243 4.720 1.00 0.05 C ATOM 1287 O LYS A 83 9.901 1.705 5.308 1.00 0.06 O ATOM 1288 CB LYS A 83 6.778 1.971 5.638 1.00 0.06 C ATOM 1289 CG LYS A 83 6.467 3.302 6.254 1.00 0.10 C ATOM 1290 CD LYS A 83 5.758 4.180 5.259 1.00 0.12 C ATOM 1291 CE LYS A 83 5.910 5.613 5.644 1.00 0.20 C ATOM 1292 NZ LYS A 83 5.088 6.533 4.819 1.00 0.95 N1+ ATOM 0 H LYS A 83 6.022 1.512 3.357 1.00 0.05 H new ATOM 0 HA LYS A 83 8.041 3.116 4.311 1.00 0.05 H new ATOM 0 HB2 LYS A 83 5.850 1.496 5.319 1.00 0.06 H new ATOM 0 HB3 LYS A 83 7.226 1.322 6.390 1.00 0.06 H new ATOM 0 HG2 LYS A 83 5.845 3.165 7.138 1.00 0.10 H new ATOM 0 HG3 LYS A 83 7.388 3.783 6.584 1.00 0.10 H new ATOM 0 HD2 LYS A 83 6.167 4.017 4.262 1.00 0.12 H new ATOM 0 HD3 LYS A 83 4.701 3.916 5.217 1.00 0.12 H new ATOM 0 HE2 LYS A 83 5.635 5.732 6.692 1.00 0.20 H new ATOM 0 HE3 LYS A 83 6.959 5.896 5.556 1.00 0.20 H new ATOM 0 HZ1 LYS A 83 5.362 7.516 5.018 1.00 0.95 H new ATOM 0 HZ2 LYS A 83 5.243 6.328 3.811 1.00 0.95 H new ATOM 0 HZ3 LYS A 83 4.082 6.400 5.049 1.00 0.95 H new ATOM 1306 N ALA A 84 8.851 0.005 4.338 1.00 0.05 N ATOM 1307 CA ALA A 84 9.951 -0.906 4.382 1.00 0.05 C ATOM 1308 C ALA A 84 11.011 -0.467 3.449 1.00 0.04 C ATOM 1309 O ALA A 84 12.185 -0.387 3.794 1.00 0.05 O ATOM 1310 CB ALA A 84 9.454 -2.215 3.914 1.00 0.05 C ATOM 0 H ALA A 84 7.991 -0.409 3.978 1.00 0.05 H new ATOM 0 HA ALA A 84 10.354 -0.955 5.394 1.00 0.05 H new ATOM 0 HB1 ALA A 84 10.267 -2.941 3.933 1.00 0.05 H new ATOM 0 HB2 ALA A 84 8.650 -2.554 4.567 1.00 0.05 H new ATOM 0 HB3 ALA A 84 9.078 -2.118 2.896 1.00 0.05 H new ATOM 1316 N ILE A 85 10.572 -0.194 2.251 1.00 0.04 N ATOM 1317 CA ILE A 85 11.442 0.259 1.242 1.00 0.04 C ATOM 1318 C ILE A 85 12.089 1.511 1.714 1.00 0.04 C ATOM 1319 O ILE A 85 13.292 1.660 1.652 1.00 0.05 O ATOM 1320 CB ILE A 85 10.679 0.511 -0.057 1.00 0.04 C ATOM 1321 CG1 ILE A 85 10.277 -0.826 -0.638 1.00 0.04 C ATOM 1322 CG2 ILE A 85 11.506 1.350 -1.011 1.00 0.04 C ATOM 1323 CD1 ILE A 85 9.316 -0.741 -1.789 1.00 0.04 C ATOM 0 H ILE A 85 9.598 -0.285 1.963 1.00 0.04 H new ATOM 0 HA ILE A 85 12.197 -0.500 1.038 1.00 0.04 H new ATOM 0 HB ILE A 85 9.773 1.087 0.133 1.00 0.04 H new ATOM 0 HG12 ILE A 85 11.174 -1.349 -0.968 1.00 0.04 H new ATOM 0 HG13 ILE A 85 9.828 -1.430 0.150 1.00 0.04 H new ATOM 0 HG21 ILE A 85 10.944 1.517 -1.930 1.00 0.04 H new ATOM 0 HG22 ILE A 85 11.736 2.309 -0.546 1.00 0.04 H new ATOM 0 HG23 ILE A 85 12.434 0.828 -1.244 1.00 0.04 H new ATOM 0 HD11 ILE A 85 9.083 -1.745 -2.143 1.00 0.04 H new ATOM 0 HD12 ILE A 85 8.400 -0.249 -1.462 1.00 0.04 H new ATOM 0 HD13 ILE A 85 9.767 -0.167 -2.598 1.00 0.04 H new ATOM 1335 N GLN A 86 11.265 2.357 2.277 1.00 0.04 N ATOM 1336 CA GLN A 86 11.689 3.591 2.809 1.00 0.05 C ATOM 1337 C GLN A 86 12.691 3.321 3.862 1.00 0.05 C ATOM 1338 O GLN A 86 13.762 3.830 3.809 1.00 0.07 O ATOM 1339 CB GLN A 86 10.524 4.325 3.420 1.00 0.06 C ATOM 1340 CG GLN A 86 9.389 4.479 2.458 1.00 0.06 C ATOM 1341 CD GLN A 86 8.972 5.903 2.257 1.00 0.07 C ATOM 1342 OE1 GLN A 86 9.564 6.521 1.271 1.00 0.09 O flip ATOM 1343 NE2 GLN A 86 8.129 6.437 2.979 1.00 0.08 N flip ATOM 0 H GLN A 86 10.264 2.188 2.372 1.00 0.04 H new ATOM 0 HA GLN A 86 12.115 4.204 2.014 1.00 0.05 H new ATOM 0 HB2 GLN A 86 10.180 3.787 4.303 1.00 0.06 H new ATOM 0 HB3 GLN A 86 10.851 5.309 3.754 1.00 0.06 H new ATOM 0 HG2 GLN A 86 9.676 4.053 1.497 1.00 0.06 H new ATOM 0 HG3 GLN A 86 8.535 3.905 2.819 1.00 0.06 H new ATOM 0 HE21 GLN A 86 7.697 5.908 3.736 1.00 0.08 H new ATOM 0 HE22 GLN A 86 7.863 7.409 2.820 1.00 0.08 H new ATOM 1352 N ASP A 87 12.318 2.449 4.776 1.00 0.05 N ATOM 1353 CA ASP A 87 13.154 2.100 5.918 1.00 0.06 C ATOM 1354 C ASP A 87 14.541 1.790 5.467 1.00 0.06 C ATOM 1355 O ASP A 87 15.501 2.399 5.899 1.00 0.08 O ATOM 1356 CB ASP A 87 12.633 0.856 6.635 1.00 0.08 C ATOM 1357 CG ASP A 87 12.583 1.031 8.141 1.00 0.20 C ATOM 1358 OD1 ASP A 87 11.504 1.370 8.670 1.00 0.40 O ATOM 1359 OD2 ASP A 87 13.620 0.838 8.808 1.00 0.39 O1- ATOM 0 H ASP A 87 11.424 1.958 4.752 1.00 0.05 H new ATOM 0 HA ASP A 87 13.137 2.956 6.592 1.00 0.06 H new ATOM 0 HB2 ASP A 87 11.635 0.620 6.267 1.00 0.08 H new ATOM 0 HB3 ASP A 87 13.272 0.007 6.392 1.00 0.08 H new ATOM 1364 N VAL A 88 14.634 0.854 4.569 1.00 0.04 N ATOM 1365 CA VAL A 88 15.916 0.370 4.167 1.00 0.04 C ATOM 1366 C VAL A 88 16.586 1.369 3.213 1.00 0.04 C ATOM 1367 O VAL A 88 17.766 1.641 3.351 1.00 0.05 O ATOM 1368 CB VAL A 88 15.814 -1.041 3.574 1.00 0.04 C ATOM 1369 CG1 VAL A 88 14.763 -1.858 4.306 1.00 0.04 C ATOM 1370 CG2 VAL A 88 15.514 -0.985 2.113 1.00 0.04 C ATOM 0 H VAL A 88 13.840 0.414 4.104 1.00 0.04 H new ATOM 0 HA VAL A 88 16.555 0.286 5.046 1.00 0.04 H new ATOM 0 HB VAL A 88 16.779 -1.531 3.703 1.00 0.04 H new ATOM 0 HG11 VAL A 88 14.708 -2.855 3.869 1.00 0.04 H new ATOM 0 HG12 VAL A 88 15.033 -1.938 5.359 1.00 0.04 H new ATOM 0 HG13 VAL A 88 13.794 -1.368 4.216 1.00 0.04 H new ATOM 0 HG21 VAL A 88 15.447 -1.998 1.716 1.00 0.04 H new ATOM 0 HG22 VAL A 88 14.566 -0.470 1.956 1.00 0.04 H new ATOM 0 HG23 VAL A 88 16.310 -0.446 1.599 1.00 0.04 H new ATOM 1380 N ASN A 89 15.809 1.967 2.295 1.00 0.05 N ATOM 1381 CA ASN A 89 16.278 3.047 1.426 1.00 0.06 C ATOM 1382 C ASN A 89 16.769 4.199 2.257 1.00 0.07 C ATOM 1383 O ASN A 89 17.679 4.932 1.881 1.00 0.09 O ATOM 1384 CB ASN A 89 15.119 3.543 0.579 1.00 0.06 C ATOM 1385 CG ASN A 89 14.779 2.617 -0.556 1.00 0.06 C ATOM 1386 OD1 ASN A 89 15.246 1.490 -0.609 1.00 0.05 O ATOM 1387 ND2 ASN A 89 13.915 3.076 -1.436 1.00 0.08 N ATOM 0 H ASN A 89 14.834 1.710 2.138 1.00 0.05 H new ATOM 0 HA ASN A 89 17.085 2.669 0.798 1.00 0.06 H new ATOM 0 HB2 ASN A 89 14.241 3.669 1.213 1.00 0.06 H new ATOM 0 HB3 ASN A 89 15.365 4.526 0.177 1.00 0.06 H new ATOM 0 HD21 ASN A 89 13.607 2.482 -2.206 1.00 0.08 H new ATOM 0 HD22 ASN A 89 13.554 4.026 -1.348 1.00 0.08 H new ATOM 1394 N ALA A 90 16.141 4.317 3.403 1.00 0.07 N ATOM 1395 CA ALA A 90 16.381 5.394 4.338 1.00 0.08 C ATOM 1396 C ALA A 90 17.720 5.206 4.993 1.00 0.09 C ATOM 1397 O ALA A 90 18.251 6.096 5.651 1.00 0.12 O ATOM 1398 CB ALA A 90 15.283 5.403 5.375 1.00 0.09 C ATOM 0 H ALA A 90 15.434 3.654 3.719 1.00 0.07 H new ATOM 0 HA ALA A 90 16.383 6.349 3.812 1.00 0.08 H new ATOM 0 HB1 ALA A 90 15.458 6.213 6.083 1.00 0.09 H new ATOM 0 HB2 ALA A 90 14.321 5.551 4.885 1.00 0.09 H new ATOM 0 HB3 ALA A 90 15.277 4.451 5.906 1.00 0.09 H new ATOM 1404 N GLN A 91 18.241 4.014 4.808 1.00 0.07 N ATOM 1405 CA GLN A 91 19.512 3.639 5.342 1.00 0.08 C ATOM 1406 C GLN A 91 20.590 3.974 4.348 1.00 0.08 C ATOM 1407 O GLN A 91 21.739 4.072 4.697 1.00 0.10 O ATOM 1408 CB GLN A 91 19.513 2.156 5.685 1.00 0.07 C ATOM 1409 CG GLN A 91 18.407 1.734 6.638 1.00 0.08 C ATOM 1410 CD GLN A 91 18.109 2.740 7.735 1.00 0.11 C ATOM 1411 OE1 GLN A 91 18.727 2.765 8.785 1.00 0.25 O ATOM 1412 NE2 GLN A 91 17.117 3.541 7.502 1.00 0.14 N ATOM 0 H GLN A 91 17.781 3.276 4.275 1.00 0.07 H new ATOM 0 HA GLN A 91 19.707 4.194 6.260 1.00 0.08 H new ATOM 0 HB2 GLN A 91 19.421 1.582 4.763 1.00 0.07 H new ATOM 0 HB3 GLN A 91 20.475 1.898 6.127 1.00 0.07 H new ATOM 0 HG2 GLN A 91 17.497 1.559 6.065 1.00 0.08 H new ATOM 0 HG3 GLN A 91 18.682 0.784 7.097 1.00 0.08 H new ATOM 0 HE21 GLN A 91 16.621 3.493 6.612 1.00 0.14 H new ATOM 0 HE22 GLN A 91 16.832 4.219 8.209 1.00 0.14 H new ATOM 1421 N PHE A 92 20.201 4.169 3.111 1.00 0.08 N ATOM 1422 CA PHE A 92 21.136 4.593 2.081 1.00 0.09 C ATOM 1423 C PHE A 92 21.056 6.069 1.829 1.00 0.11 C ATOM 1424 O PHE A 92 20.053 6.724 2.105 1.00 0.12 O ATOM 1425 CB PHE A 92 20.887 3.882 0.756 1.00 0.09 C ATOM 1426 CG PHE A 92 20.804 2.414 0.868 1.00 0.07 C ATOM 1427 CD1 PHE A 92 21.876 1.615 0.553 1.00 0.07 C ATOM 1428 CD2 PHE A 92 19.647 1.838 1.308 1.00 0.06 C ATOM 1429 CE1 PHE A 92 21.786 0.260 0.684 1.00 0.08 C ATOM 1430 CE2 PHE A 92 19.547 0.490 1.440 1.00 0.06 C ATOM 1431 CZ PHE A 92 20.618 -0.303 1.131 1.00 0.06 C ATOM 0 H PHE A 92 19.242 4.042 2.787 1.00 0.08 H new ATOM 0 HA PHE A 92 22.125 4.333 2.459 1.00 0.09 H new ATOM 0 HB2 PHE A 92 19.959 4.256 0.324 1.00 0.09 H new ATOM 0 HB3 PHE A 92 21.688 4.138 0.062 1.00 0.09 H new ATOM 0 HD1 PHE A 92 22.794 2.061 0.200 1.00 0.07 H new ATOM 0 HD2 PHE A 92 18.801 2.462 1.554 1.00 0.06 H new ATOM 0 HE1 PHE A 92 22.630 -0.366 0.437 1.00 0.08 H new ATOM 0 HE2 PHE A 92 18.626 0.046 1.787 1.00 0.06 H new ATOM 0 HZ PHE A 92 20.544 -1.375 1.239 1.00 0.06 H new ATOM 1441 N GLU A 93 22.146 6.565 1.282 1.00 0.12 N ATOM 1442 CA GLU A 93 22.257 7.937 0.883 1.00 0.14 C ATOM 1443 C GLU A 93 21.280 8.212 -0.254 1.00 0.14 C ATOM 1444 O GLU A 93 20.871 9.347 -0.497 1.00 0.16 O ATOM 1445 CB GLU A 93 23.679 8.228 0.438 1.00 0.16 C ATOM 1446 CG GLU A 93 24.733 7.809 1.456 1.00 0.17 C ATOM 1447 CD GLU A 93 26.028 8.575 1.302 1.00 0.22 C ATOM 1448 OE1 GLU A 93 26.336 9.417 2.171 1.00 0.45 O ATOM 1449 OE2 GLU A 93 26.732 8.358 0.297 1.00 0.37 O1- ATOM 0 H GLU A 93 22.985 6.014 1.103 1.00 0.12 H new ATOM 0 HA GLU A 93 22.015 8.585 1.725 1.00 0.14 H new ATOM 0 HB2 GLU A 93 23.869 7.712 -0.503 1.00 0.16 H new ATOM 0 HB3 GLU A 93 23.779 9.296 0.242 1.00 0.16 H new ATOM 0 HG2 GLU A 93 24.342 7.962 2.462 1.00 0.17 H new ATOM 0 HG3 GLU A 93 24.931 6.742 1.350 1.00 0.17 H new ATOM 1456 N LYS A 94 20.936 7.137 -0.950 1.00 0.13 N ATOM 1457 CA LYS A 94 19.909 7.146 -1.978 1.00 0.14 C ATOM 1458 C LYS A 94 19.168 5.833 -1.912 1.00 0.12 C ATOM 1459 O LYS A 94 19.773 4.792 -1.691 1.00 0.12 O ATOM 1460 CB LYS A 94 20.472 7.324 -3.391 1.00 0.21 C ATOM 1461 CG LYS A 94 21.978 7.527 -3.466 1.00 0.75 C ATOM 1462 CD LYS A 94 22.479 7.648 -4.906 1.00 1.25 C ATOM 1463 CE LYS A 94 22.577 6.297 -5.614 1.00 2.08 C ATOM 1464 NZ LYS A 94 21.274 5.833 -6.173 1.00 2.94 N1+ ATOM 0 H LYS A 94 21.369 6.224 -0.813 1.00 0.13 H new ATOM 0 HA LYS A 94 19.256 7.997 -1.786 1.00 0.14 H new ATOM 0 HB2 LYS A 94 20.210 6.447 -3.983 1.00 0.21 H new ATOM 0 HB3 LYS A 94 19.982 8.180 -3.855 1.00 0.21 H new ATOM 0 HG2 LYS A 94 22.249 8.427 -2.913 1.00 0.75 H new ATOM 0 HG3 LYS A 94 22.479 6.691 -2.979 1.00 0.75 H new ATOM 0 HD2 LYS A 94 21.808 8.299 -5.466 1.00 1.25 H new ATOM 0 HD3 LYS A 94 23.459 8.125 -4.906 1.00 1.25 H new ATOM 0 HE2 LYS A 94 23.307 6.368 -6.421 1.00 2.08 H new ATOM 0 HE3 LYS A 94 22.950 5.552 -4.912 1.00 2.08 H new ATOM 0 HZ1 LYS A 94 21.097 4.853 -5.873 1.00 2.94 H new ATOM 0 HZ2 LYS A 94 20.509 6.445 -5.825 1.00 2.94 H new ATOM 0 HZ3 LYS A 94 21.307 5.876 -7.212 1.00 2.94 H new ATOM 1478 N PRO A 95 17.859 5.878 -2.126 1.00 0.11 N ATOM 1479 CA PRO A 95 16.975 4.724 -2.008 1.00 0.09 C ATOM 1480 C PRO A 95 17.478 3.540 -2.754 1.00 0.08 C ATOM 1481 O PRO A 95 17.920 3.672 -3.897 1.00 0.10 O ATOM 1482 CB PRO A 95 15.694 5.211 -2.658 1.00 0.11 C ATOM 1483 CG PRO A 95 15.696 6.658 -2.388 1.00 0.13 C ATOM 1484 CD PRO A 95 17.131 7.072 -2.553 1.00 0.14 C ATOM 0 HA PRO A 95 16.873 4.400 -0.972 1.00 0.09 H new ATOM 0 HB2 PRO A 95 15.683 5.003 -3.728 1.00 0.11 H new ATOM 0 HB3 PRO A 95 14.817 4.725 -2.230 1.00 0.11 H new ATOM 0 HG2 PRO A 95 15.047 7.192 -3.082 1.00 0.13 H new ATOM 0 HG3 PRO A 95 15.334 6.874 -1.383 1.00 0.13 H new ATOM 0 HD2 PRO A 95 17.360 7.339 -3.585 1.00 0.14 H new ATOM 0 HD3 PRO A 95 17.376 7.938 -1.938 1.00 0.14 H new ATOM 1492 N ALA A 96 17.400 2.372 -2.150 1.00 0.06 N ATOM 1493 CA ALA A 96 17.768 1.241 -2.906 1.00 0.06 C ATOM 1494 C ALA A 96 16.729 0.161 -2.823 1.00 0.05 C ATOM 1495 O ALA A 96 17.017 -0.992 -2.542 1.00 0.05 O ATOM 1496 CB ALA A 96 19.057 0.729 -2.326 1.00 0.05 C ATOM 0 H ALA A 96 17.100 2.205 -1.190 1.00 0.06 H new ATOM 0 HA ALA A 96 17.871 1.518 -3.955 1.00 0.06 H new ATOM 0 HB1 ALA A 96 19.382 -0.150 -2.882 1.00 0.05 H new ATOM 0 HB2 ALA A 96 19.820 1.504 -2.395 1.00 0.05 H new ATOM 0 HB3 ALA A 96 18.905 0.461 -1.280 1.00 0.05 H new ATOM 1502 N ILE A 97 15.530 0.564 -3.128 1.00 0.06 N ATOM 1503 CA ILE A 97 14.499 -0.220 -3.728 1.00 0.07 C ATOM 1504 C ILE A 97 13.721 0.740 -4.533 1.00 0.08 C ATOM 1505 O ILE A 97 12.932 1.473 -3.971 1.00 0.10 O ATOM 1506 CB ILE A 97 13.582 -0.880 -2.728 1.00 0.07 C ATOM 1507 CG1 ILE A 97 14.260 -2.071 -2.129 1.00 0.06 C ATOM 1508 CG2 ILE A 97 12.240 -1.250 -3.342 1.00 0.08 C ATOM 1509 CD1 ILE A 97 14.759 -1.787 -0.753 1.00 0.05 C ATOM 0 H ILE A 97 15.229 1.522 -2.949 1.00 0.06 H new ATOM 0 HA ILE A 97 14.940 -1.035 -4.302 1.00 0.07 H new ATOM 0 HB ILE A 97 13.369 -0.163 -1.935 1.00 0.07 H new ATOM 0 HG12 ILE A 97 13.564 -2.909 -2.098 1.00 0.06 H new ATOM 0 HG13 ILE A 97 15.093 -2.373 -2.763 1.00 0.06 H new ATOM 0 HG21 ILE A 97 11.612 -1.722 -2.587 1.00 0.08 H new ATOM 0 HG22 ILE A 97 11.748 -0.350 -3.712 1.00 0.08 H new ATOM 0 HG23 ILE A 97 12.397 -1.943 -4.168 1.00 0.08 H new ATOM 0 HD11 ILE A 97 15.245 -2.676 -0.352 1.00 0.05 H new ATOM 0 HD12 ILE A 97 15.475 -0.966 -0.788 1.00 0.05 H new ATOM 0 HD13 ILE A 97 13.922 -1.511 -0.112 1.00 0.05 H new ATOM 1521 N VAL A 98 13.952 0.810 -5.778 1.00 0.09 N ATOM 1522 CA VAL A 98 13.255 1.784 -6.559 1.00 0.10 C ATOM 1523 C VAL A 98 12.664 1.133 -7.770 1.00 0.10 C ATOM 1524 O VAL A 98 13.378 0.612 -8.625 1.00 0.14 O ATOM 1525 CB VAL A 98 14.150 2.972 -6.918 1.00 0.10 C ATOM 1526 CG1 VAL A 98 14.487 3.734 -5.637 1.00 0.10 C ATOM 1527 CG2 VAL A 98 15.405 2.506 -7.635 1.00 0.11 C ATOM 0 H VAL A 98 14.607 0.220 -6.290 1.00 0.09 H new ATOM 0 HA VAL A 98 12.441 2.192 -5.961 1.00 0.10 H new ATOM 0 HB VAL A 98 13.624 3.638 -7.602 1.00 0.10 H new ATOM 0 HG11 VAL A 98 15.125 4.585 -5.877 1.00 0.10 H new ATOM 0 HG12 VAL A 98 13.567 4.090 -5.173 1.00 0.10 H new ATOM 0 HG13 VAL A 98 15.009 3.072 -4.947 1.00 0.10 H new ATOM 0 HG21 VAL A 98 16.025 3.368 -7.880 1.00 0.11 H new ATOM 0 HG22 VAL A 98 15.963 1.829 -6.988 1.00 0.11 H new ATOM 0 HG23 VAL A 98 15.128 1.986 -8.552 1.00 0.11 H new ATOM 1537 N ASP A 99 11.346 1.115 -7.779 1.00 0.09 N ATOM 1538 CA ASP A 99 10.584 0.434 -8.814 1.00 0.11 C ATOM 1539 C ASP A 99 10.657 -1.076 -8.583 1.00 0.09 C ATOM 1540 O ASP A 99 10.816 -1.858 -9.517 1.00 0.11 O ATOM 1541 CB ASP A 99 11.129 0.769 -10.201 1.00 0.14 C ATOM 1542 CG ASP A 99 10.065 0.940 -11.259 1.00 0.31 C ATOM 1543 OD1 ASP A 99 9.303 -0.012 -11.517 1.00 0.53 O ATOM 1544 OD2 ASP A 99 10.009 2.032 -11.861 1.00 0.52 O1- ATOM 0 H ASP A 99 10.771 1.571 -7.071 1.00 0.09 H new ATOM 0 HA ASP A 99 9.548 0.769 -8.763 1.00 0.11 H new ATOM 0 HB2 ASP A 99 11.713 1.687 -10.138 1.00 0.14 H new ATOM 0 HB3 ASP A 99 11.811 -0.022 -10.512 1.00 0.14 H new ATOM 1549 N GLY A 100 10.559 -1.476 -7.317 1.00 0.07 N ATOM 1550 CA GLY A 100 10.584 -2.883 -6.965 1.00 0.08 C ATOM 1551 C GLY A 100 11.950 -3.504 -7.079 1.00 0.08 C ATOM 1552 O GLY A 100 12.114 -4.696 -6.838 1.00 0.10 O ATOM 0 H GLY A 100 10.462 -0.843 -6.523 1.00 0.07 H new ATOM 0 HA2 GLY A 100 10.224 -3.001 -5.943 1.00 0.08 H new ATOM 0 HA3 GLY A 100 9.892 -3.424 -7.611 1.00 0.08 H new ATOM 1556 N VAL A 101 12.921 -2.711 -7.470 1.00 0.08 N ATOM 1557 CA VAL A 101 14.255 -3.194 -7.646 1.00 0.09 C ATOM 1558 C VAL A 101 15.236 -2.311 -6.933 1.00 0.08 C ATOM 1559 O VAL A 101 15.174 -1.090 -6.975 1.00 0.09 O ATOM 1560 CB VAL A 101 14.619 -3.325 -9.130 1.00 0.11 C ATOM 1561 CG1 VAL A 101 14.455 -1.992 -9.859 1.00 0.12 C ATOM 1562 CG2 VAL A 101 16.035 -3.866 -9.277 1.00 0.15 C ATOM 0 H VAL A 101 12.801 -1.718 -7.672 1.00 0.08 H new ATOM 0 HA VAL A 101 14.305 -4.191 -7.208 1.00 0.09 H new ATOM 0 HB VAL A 101 13.932 -4.033 -9.593 1.00 0.11 H new ATOM 0 HG11 VAL A 101 14.720 -2.116 -10.909 1.00 0.12 H new ATOM 0 HG12 VAL A 101 13.419 -1.661 -9.783 1.00 0.12 H new ATOM 0 HG13 VAL A 101 15.108 -1.247 -9.406 1.00 0.12 H new ATOM 0 HG21 VAL A 101 16.283 -3.955 -10.335 1.00 0.15 H new ATOM 0 HG22 VAL A 101 16.737 -3.184 -8.796 1.00 0.15 H new ATOM 0 HG23 VAL A 101 16.101 -4.847 -8.805 1.00 0.15 H new ATOM 1572 N LEU A 102 16.136 -2.970 -6.287 1.00 0.07 N ATOM 1573 CA LEU A 102 17.139 -2.356 -5.488 1.00 0.07 C ATOM 1574 C LEU A 102 18.132 -1.567 -6.324 1.00 0.09 C ATOM 1575 O LEU A 102 18.420 -1.897 -7.475 1.00 0.11 O ATOM 1576 CB LEU A 102 17.846 -3.470 -4.755 1.00 0.07 C ATOM 1577 CG LEU A 102 19.334 -3.259 -4.503 1.00 0.07 C ATOM 1578 CD1 LEU A 102 19.535 -2.302 -3.350 1.00 0.06 C ATOM 1579 CD2 LEU A 102 20.046 -4.569 -4.235 1.00 0.07 C ATOM 0 H LEU A 102 16.195 -3.988 -6.302 1.00 0.07 H new ATOM 0 HA LEU A 102 16.682 -1.643 -4.801 1.00 0.07 H new ATOM 0 HB2 LEU A 102 17.352 -3.619 -3.795 1.00 0.07 H new ATOM 0 HB3 LEU A 102 17.720 -4.391 -5.324 1.00 0.07 H new ATOM 0 HG LEU A 102 19.769 -2.828 -5.405 1.00 0.07 H new ATOM 0 HD11 LEU A 102 20.602 -2.158 -3.178 1.00 0.06 H new ATOM 0 HD12 LEU A 102 19.073 -1.344 -3.588 1.00 0.06 H new ATOM 0 HD13 LEU A 102 19.075 -2.713 -2.451 1.00 0.06 H new ATOM 0 HD21 LEU A 102 21.105 -4.378 -4.060 1.00 0.07 H new ATOM 0 HD22 LEU A 102 19.613 -5.045 -3.355 1.00 0.07 H new ATOM 0 HD23 LEU A 102 19.933 -5.227 -5.097 1.00 0.07 H new ATOM 1591 N ASP A 103 18.668 -0.555 -5.689 1.00 0.09 N ATOM 1592 CA ASP A 103 19.683 0.292 -6.262 1.00 0.11 C ATOM 1593 C ASP A 103 20.996 -0.114 -5.662 1.00 0.11 C ATOM 1594 O ASP A 103 21.364 0.371 -4.616 1.00 0.10 O ATOM 1595 CB ASP A 103 19.456 1.736 -5.871 1.00 0.13 C ATOM 1596 CG ASP A 103 19.949 2.733 -6.897 1.00 0.20 C ATOM 1597 OD1 ASP A 103 19.192 3.056 -7.835 1.00 0.46 O ATOM 1598 OD2 ASP A 103 21.081 3.232 -6.750 1.00 0.48 O1- ATOM 0 H ASP A 103 18.405 -0.292 -4.739 1.00 0.09 H new ATOM 0 HA ASP A 103 19.661 0.194 -7.347 1.00 0.11 H new ATOM 0 HB2 ASP A 103 18.390 1.895 -5.707 1.00 0.13 H new ATOM 0 HB3 ASP A 103 19.956 1.928 -4.922 1.00 0.13 H new ATOM 1603 N THR A 104 21.696 -0.977 -6.326 1.00 0.12 N ATOM 1604 CA THR A 104 22.978 -1.477 -5.842 1.00 0.14 C ATOM 1605 C THR A 104 24.001 -0.378 -5.903 1.00 0.16 C ATOM 1606 O THR A 104 25.104 -0.466 -5.363 1.00 0.19 O ATOM 1607 CB THR A 104 23.437 -2.660 -6.677 1.00 0.16 C ATOM 1608 OG1 THR A 104 24.169 -2.218 -7.831 1.00 0.20 O ATOM 1609 CG2 THR A 104 22.218 -3.411 -7.128 1.00 0.16 C ATOM 0 H THR A 104 21.409 -1.367 -7.224 1.00 0.12 H new ATOM 0 HA THR A 104 22.861 -1.808 -4.810 1.00 0.14 H new ATOM 0 HB THR A 104 24.091 -3.294 -6.078 1.00 0.16 H new ATOM 0 HG1 THR A 104 24.457 -2.996 -8.354 1.00 0.20 H new ATOM 0 HG21 THR A 104 22.521 -4.267 -7.731 1.00 0.16 H new ATOM 0 HG22 THR A 104 21.662 -3.759 -6.257 1.00 0.16 H new ATOM 0 HG23 THR A 104 21.585 -2.753 -7.724 1.00 0.16 H new ATOM 1617 N ASN A 105 23.578 0.664 -6.561 1.00 0.16 N ATOM 1618 CA ASN A 105 24.369 1.851 -6.737 1.00 0.20 C ATOM 1619 C ASN A 105 24.213 2.737 -5.530 1.00 0.19 C ATOM 1620 O ASN A 105 24.855 3.781 -5.393 1.00 0.26 O ATOM 1621 CB ASN A 105 23.897 2.582 -7.975 1.00 0.26 C ATOM 1622 CG ASN A 105 24.966 3.454 -8.594 1.00 0.37 C ATOM 1623 OD1 ASN A 105 25.048 4.653 -8.323 1.00 0.70 O ATOM 1624 ND2 ASN A 105 25.806 2.854 -9.414 1.00 0.90 N ATOM 0 H ASN A 105 22.658 0.714 -6.998 1.00 0.16 H new ATOM 0 HA ASN A 105 25.419 1.584 -6.852 1.00 0.20 H new ATOM 0 HB2 ASN A 105 23.559 1.854 -8.712 1.00 0.26 H new ATOM 0 HB3 ASN A 105 23.036 3.200 -7.719 1.00 0.26 H new ATOM 0 HD21 ASN A 105 26.559 3.385 -9.851 1.00 0.90 H new ATOM 0 HD22 ASN A 105 25.703 1.859 -9.612 1.00 0.90 H new ATOM 1631 N ALA A 106 23.341 2.296 -4.662 1.00 0.14 N ATOM 1632 CA ALA A 106 23.020 3.035 -3.449 1.00 0.13 C ATOM 1633 C ALA A 106 24.136 2.963 -2.444 1.00 0.14 C ATOM 1634 O ALA A 106 25.144 2.280 -2.632 1.00 0.20 O ATOM 1635 CB ALA A 106 21.723 2.556 -2.833 1.00 0.10 C ATOM 0 H ALA A 106 22.830 1.419 -4.766 1.00 0.14 H new ATOM 0 HA ALA A 106 22.893 4.078 -3.739 1.00 0.13 H new ATOM 0 HB1 ALA A 106 21.515 3.130 -1.930 1.00 0.10 H new ATOM 0 HB2 ALA A 106 20.909 2.693 -3.545 1.00 0.10 H new ATOM 0 HB3 ALA A 106 21.809 1.499 -2.580 1.00 0.10 H new ATOM 1641 N LYS A 107 23.929 3.680 -1.372 1.00 0.13 N ATOM 1642 CA LYS A 107 24.959 3.924 -0.403 1.00 0.14 C ATOM 1643 C LYS A 107 24.444 3.756 0.993 1.00 0.12 C ATOM 1644 O LYS A 107 23.895 4.689 1.552 1.00 0.12 O ATOM 1645 CB LYS A 107 25.466 5.339 -0.564 1.00 0.17 C ATOM 1646 CG LYS A 107 26.598 5.458 -1.534 1.00 0.25 C ATOM 1647 CD LYS A 107 27.798 4.689 -1.015 1.00 0.80 C ATOM 1648 CE LYS A 107 28.258 5.230 0.332 1.00 1.20 C ATOM 1649 NZ LYS A 107 29.534 4.608 0.769 1.00 1.99 N1+ ATOM 0 H LYS A 107 23.034 4.114 -1.147 1.00 0.13 H new ATOM 0 HA LYS A 107 25.760 3.203 -0.569 1.00 0.14 H new ATOM 0 HB2 LYS A 107 24.645 5.976 -0.895 1.00 0.17 H new ATOM 0 HB3 LYS A 107 25.789 5.714 0.407 1.00 0.17 H new ATOM 0 HG2 LYS A 107 26.298 5.070 -2.507 1.00 0.25 H new ATOM 0 HG3 LYS A 107 26.859 6.507 -1.676 1.00 0.25 H new ATOM 0 HD2 LYS A 107 27.543 3.634 -0.918 1.00 0.80 H new ATOM 0 HD3 LYS A 107 28.614 4.755 -1.734 1.00 0.80 H new ATOM 0 HE2 LYS A 107 28.384 6.311 0.266 1.00 1.20 H new ATOM 0 HE3 LYS A 107 27.488 5.044 1.081 1.00 1.20 H new ATOM 0 HZ1 LYS A 107 29.815 5.002 1.690 1.00 1.99 H new ATOM 0 HZ2 LYS A 107 29.407 3.580 0.856 1.00 1.99 H new ATOM 0 HZ3 LYS A 107 30.275 4.807 0.067 1.00 1.99 H new ATOM 1663 N ALA A 108 24.626 2.589 1.561 1.00 0.11 N ATOM 1664 CA ALA A 108 24.135 2.343 2.900 1.00 0.10 C ATOM 1665 C ALA A 108 24.868 3.251 3.878 1.00 0.11 C ATOM 1666 O ALA A 108 26.024 3.006 4.231 1.00 0.13 O ATOM 1667 CB ALA A 108 24.280 0.874 3.260 1.00 0.10 C ATOM 0 H ALA A 108 25.105 1.801 1.125 1.00 0.11 H new ATOM 0 HA ALA A 108 23.071 2.576 2.953 1.00 0.10 H new ATOM 0 HB1 ALA A 108 23.906 0.708 4.270 1.00 0.10 H new ATOM 0 HB2 ALA A 108 23.707 0.269 2.557 1.00 0.10 H new ATOM 0 HB3 ALA A 108 25.331 0.590 3.211 1.00 0.10 H new ATOM 1673 N LYS A 109 24.182 4.331 4.248 1.00 0.11 N ATOM 1674 CA LYS A 109 24.692 5.375 5.124 1.00 0.13 C ATOM 1675 C LYS A 109 25.384 4.838 6.377 1.00 0.15 C ATOM 1676 O LYS A 109 25.247 3.670 6.742 1.00 0.14 O ATOM 1677 CB LYS A 109 23.529 6.260 5.557 1.00 0.14 C ATOM 1678 CG LYS A 109 23.196 7.315 4.534 1.00 0.15 C ATOM 1679 CD LYS A 109 22.101 8.251 5.007 1.00 0.17 C ATOM 1680 CE LYS A 109 20.746 7.580 4.949 1.00 0.16 C ATOM 1681 NZ LYS A 109 19.659 8.472 5.432 1.00 0.26 N1+ ATOM 0 H LYS A 109 23.227 4.505 3.935 1.00 0.11 H new ATOM 0 HA LYS A 109 25.440 5.928 4.556 1.00 0.13 H new ATOM 0 HB2 LYS A 109 22.650 5.640 5.734 1.00 0.14 H new ATOM 0 HB3 LYS A 109 23.775 6.741 6.504 1.00 0.14 H new ATOM 0 HG2 LYS A 109 24.092 7.893 4.307 1.00 0.15 H new ATOM 0 HG3 LYS A 109 22.884 6.833 3.607 1.00 0.15 H new ATOM 0 HD2 LYS A 109 22.308 8.571 6.028 1.00 0.17 H new ATOM 0 HD3 LYS A 109 22.093 9.148 4.388 1.00 0.17 H new ATOM 0 HE2 LYS A 109 20.536 7.276 3.924 1.00 0.16 H new ATOM 0 HE3 LYS A 109 20.765 6.673 5.553 1.00 0.16 H new ATOM 0 HZ1 LYS A 109 18.820 7.903 5.665 1.00 0.26 H new ATOM 0 HZ2 LYS A 109 19.979 8.981 6.281 1.00 0.26 H new ATOM 0 HZ3 LYS A 109 19.416 9.157 4.688 1.00 0.26 H new ATOM 1695 N SER A 110 26.080 5.734 7.065 1.00 0.19 N ATOM 1696 CA SER A 110 26.672 5.431 8.361 1.00 0.22 C ATOM 1697 C SER A 110 25.589 5.367 9.421 1.00 0.23 C ATOM 1698 O SER A 110 25.847 5.116 10.598 1.00 0.26 O ATOM 1699 CB SER A 110 27.695 6.498 8.736 1.00 0.27 C ATOM 1700 OG SER A 110 28.632 6.698 7.687 1.00 0.29 O ATOM 0 H SER A 110 26.249 6.687 6.742 1.00 0.19 H new ATOM 0 HA SER A 110 27.174 4.465 8.300 1.00 0.22 H new ATOM 0 HB2 SER A 110 27.184 7.435 8.955 1.00 0.27 H new ATOM 0 HB3 SER A 110 28.219 6.201 9.644 1.00 0.27 H new ATOM 0 HG SER A 110 29.276 7.388 7.951 1.00 0.29 H new ATOM 1706 N ASP A 111 24.376 5.590 8.967 1.00 0.21 N ATOM 1707 CA ASP A 111 23.220 5.641 9.817 1.00 0.23 C ATOM 1708 C ASP A 111 22.349 4.439 9.515 1.00 0.19 C ATOM 1709 O ASP A 111 21.482 4.070 10.306 1.00 0.21 O ATOM 1710 CB ASP A 111 22.469 6.942 9.557 1.00 0.28 C ATOM 1711 CG ASP A 111 21.245 7.119 10.437 1.00 0.77 C ATOM 1712 OD1 ASP A 111 20.113 7.028 9.917 1.00 1.51 O ATOM 1713 OD2 ASP A 111 21.406 7.364 11.649 1.00 0.70 O1- ATOM 0 H ASP A 111 24.168 5.743 7.980 1.00 0.21 H new ATOM 0 HA ASP A 111 23.507 5.614 10.868 1.00 0.23 H new ATOM 0 HB2 ASP A 111 23.146 7.781 9.716 1.00 0.28 H new ATOM 0 HB3 ASP A 111 22.163 6.973 8.511 1.00 0.28 H new ATOM 1718 N ALA A 112 22.601 3.837 8.347 1.00 0.14 N ATOM 1719 CA ALA A 112 21.911 2.630 7.932 1.00 0.11 C ATOM 1720 C ALA A 112 21.877 1.586 9.025 1.00 0.12 C ATOM 1721 O ALA A 112 22.898 1.076 9.489 1.00 0.15 O ATOM 1722 CB ALA A 112 22.537 2.044 6.682 1.00 0.10 C ATOM 0 H ALA A 112 23.286 4.177 7.673 1.00 0.14 H new ATOM 0 HA ALA A 112 20.884 2.921 7.713 1.00 0.11 H new ATOM 0 HB1 ALA A 112 21.999 1.141 6.395 1.00 0.10 H new ATOM 0 HB2 ALA A 112 22.482 2.772 5.872 1.00 0.10 H new ATOM 0 HB3 ALA A 112 23.580 1.798 6.879 1.00 0.10 H new ATOM 1728 N LYS A 113 20.670 1.315 9.418 1.00 0.11 N ATOM 1729 CA LYS A 113 20.347 0.364 10.437 1.00 0.13 C ATOM 1730 C LYS A 113 19.168 -0.459 9.970 1.00 0.12 C ATOM 1731 O LYS A 113 18.016 -0.034 10.068 1.00 0.13 O ATOM 1732 CB LYS A 113 19.977 1.116 11.687 1.00 0.15 C ATOM 1733 CG LYS A 113 20.317 0.385 12.969 1.00 0.24 C ATOM 1734 CD LYS A 113 19.750 1.097 14.192 1.00 0.34 C ATOM 1735 CE LYS A 113 18.258 0.822 14.396 1.00 1.46 C ATOM 1736 NZ LYS A 113 17.407 1.319 13.277 1.00 2.22 N1+ ATOM 0 H LYS A 113 19.848 1.770 9.020 1.00 0.11 H new ATOM 0 HA LYS A 113 21.194 -0.292 10.639 1.00 0.13 H new ATOM 0 HB2 LYS A 113 20.487 2.079 11.684 1.00 0.15 H new ATOM 0 HB3 LYS A 113 18.907 1.322 11.671 1.00 0.15 H new ATOM 0 HG2 LYS A 113 19.923 -0.630 12.924 1.00 0.24 H new ATOM 0 HG3 LYS A 113 21.400 0.303 13.065 1.00 0.24 H new ATOM 0 HD2 LYS A 113 20.298 0.780 15.079 1.00 0.34 H new ATOM 0 HD3 LYS A 113 19.907 2.171 14.088 1.00 0.34 H new ATOM 0 HE2 LYS A 113 18.106 -0.251 14.510 1.00 1.46 H new ATOM 0 HE3 LYS A 113 17.933 1.290 15.325 1.00 1.46 H new ATOM 0 HZ1 LYS A 113 16.440 1.481 13.622 1.00 2.22 H new ATOM 0 HZ2 LYS A 113 17.799 2.211 12.913 1.00 2.22 H new ATOM 0 HZ3 LYS A 113 17.388 0.612 12.515 1.00 2.22 H new ATOM 1750 N PHE A 114 19.460 -1.627 9.465 1.00 0.11 N ATOM 1751 CA PHE A 114 18.470 -2.407 8.759 1.00 0.10 C ATOM 1752 C PHE A 114 17.683 -3.340 9.643 1.00 0.12 C ATOM 1753 O PHE A 114 18.150 -3.812 10.680 1.00 0.15 O ATOM 1754 CB PHE A 114 19.129 -3.198 7.667 1.00 0.08 C ATOM 1755 CG PHE A 114 19.602 -2.337 6.564 1.00 0.07 C ATOM 1756 CD1 PHE A 114 20.860 -1.780 6.604 1.00 0.07 C ATOM 1757 CD2 PHE A 114 18.786 -2.090 5.484 1.00 0.05 C ATOM 1758 CE1 PHE A 114 21.298 -0.987 5.578 1.00 0.07 C ATOM 1759 CE2 PHE A 114 19.214 -1.300 4.457 1.00 0.05 C ATOM 1760 CZ PHE A 114 20.473 -0.747 4.500 1.00 0.06 C ATOM 0 H PHE A 114 20.379 -2.064 9.528 1.00 0.11 H new ATOM 0 HA PHE A 114 17.758 -1.691 8.348 1.00 0.10 H new ATOM 0 HB2 PHE A 114 19.972 -3.753 8.080 1.00 0.08 H new ATOM 0 HB3 PHE A 114 18.425 -3.932 7.276 1.00 0.08 H new ATOM 0 HD1 PHE A 114 21.505 -1.970 7.449 1.00 0.07 H new ATOM 0 HD2 PHE A 114 17.798 -2.525 5.449 1.00 0.05 H new ATOM 0 HE1 PHE A 114 22.286 -0.551 5.613 1.00 0.07 H new ATOM 0 HE2 PHE A 114 18.567 -1.110 3.614 1.00 0.05 H new ATOM 0 HZ PHE A 114 20.816 -0.124 3.687 1.00 0.06 H new ATOM 1770 N THR A 115 16.488 -3.606 9.174 1.00 0.12 N ATOM 1771 CA THR A 115 15.569 -4.515 9.794 1.00 0.13 C ATOM 1772 C THR A 115 15.102 -5.507 8.757 1.00 0.13 C ATOM 1773 O THR A 115 14.866 -5.147 7.602 1.00 0.13 O ATOM 1774 CB THR A 115 14.374 -3.752 10.388 1.00 0.15 C ATOM 1775 OG1 THR A 115 14.073 -2.618 9.565 1.00 0.15 O ATOM 1776 CG2 THR A 115 14.673 -3.290 11.802 1.00 0.20 C ATOM 0 H THR A 115 16.122 -3.180 8.323 1.00 0.12 H new ATOM 0 HA THR A 115 16.065 -5.041 10.610 1.00 0.13 H new ATOM 0 HB THR A 115 13.517 -4.424 10.420 1.00 0.15 H new ATOM 0 HG1 THR A 115 13.310 -2.133 9.943 1.00 0.15 H new ATOM 0 HG21 THR A 115 13.812 -2.753 12.199 1.00 0.20 H new ATOM 0 HG22 THR A 115 14.883 -4.155 12.431 1.00 0.20 H new ATOM 0 HG23 THR A 115 15.540 -2.629 11.793 1.00 0.20 H new ATOM 1784 N ASP A 116 15.049 -6.759 9.155 1.00 0.16 N ATOM 1785 CA ASP A 116 14.525 -7.822 8.322 1.00 0.18 C ATOM 1786 C ASP A 116 13.040 -7.635 8.171 1.00 0.17 C ATOM 1787 O ASP A 116 12.228 -8.358 8.754 1.00 0.23 O ATOM 1788 CB ASP A 116 14.841 -9.177 8.944 1.00 0.24 C ATOM 1789 CG ASP A 116 16.263 -9.628 8.680 1.00 0.80 C ATOM 1790 OD1 ASP A 116 17.156 -9.311 9.492 1.00 1.36 O ATOM 1791 OD2 ASP A 116 16.500 -10.299 7.656 1.00 0.88 O1- ATOM 0 H ASP A 116 15.370 -7.071 10.071 1.00 0.16 H new ATOM 0 HA ASP A 116 14.991 -7.787 7.337 1.00 0.18 H new ATOM 0 HB2 ASP A 116 14.675 -9.125 10.020 1.00 0.24 H new ATOM 0 HB3 ASP A 116 14.150 -9.922 8.551 1.00 0.24 H new ATOM 1796 N ILE A 117 12.710 -6.626 7.407 1.00 0.14 N ATOM 1797 CA ILE A 117 11.353 -6.182 7.268 1.00 0.13 C ATOM 1798 C ILE A 117 10.533 -7.096 6.408 1.00 0.15 C ATOM 1799 O ILE A 117 10.820 -7.305 5.231 1.00 0.18 O ATOM 1800 CB ILE A 117 11.273 -4.760 6.713 1.00 0.12 C ATOM 1801 CG1 ILE A 117 11.848 -3.813 7.748 1.00 0.12 C ATOM 1802 CG2 ILE A 117 9.832 -4.391 6.365 1.00 0.12 C ATOM 1803 CD1 ILE A 117 11.545 -2.357 7.483 1.00 0.12 C ATOM 0 H ILE A 117 13.383 -6.087 6.861 1.00 0.14 H new ATOM 0 HA ILE A 117 10.937 -6.195 8.275 1.00 0.13 H new ATOM 0 HB ILE A 117 11.850 -4.688 5.791 1.00 0.12 H new ATOM 0 HG12 ILE A 117 11.457 -4.082 8.729 1.00 0.12 H new ATOM 0 HG13 ILE A 117 12.929 -3.947 7.788 1.00 0.12 H new ATOM 0 HG21 ILE A 117 9.801 -3.375 5.972 1.00 0.12 H new ATOM 0 HG22 ILE A 117 9.451 -5.082 5.613 1.00 0.12 H new ATOM 0 HG23 ILE A 117 9.214 -4.452 7.261 1.00 0.12 H new ATOM 0 HD11 ILE A 117 11.990 -1.744 8.267 1.00 0.12 H new ATOM 0 HD12 ILE A 117 11.960 -2.069 6.517 1.00 0.12 H new ATOM 0 HD13 ILE A 117 10.466 -2.206 7.473 1.00 0.12 H new ATOM 1815 N LYS A 118 9.518 -7.651 7.011 1.00 0.14 N ATOM 1816 CA LYS A 118 8.506 -8.319 6.257 1.00 0.16 C ATOM 1817 C LYS A 118 7.282 -7.476 6.170 1.00 0.14 C ATOM 1818 O LYS A 118 6.653 -7.117 7.161 1.00 0.22 O ATOM 1819 CB LYS A 118 8.166 -9.671 6.826 1.00 0.23 C ATOM 1820 CG LYS A 118 9.335 -10.599 6.765 1.00 0.30 C ATOM 1821 CD LYS A 118 9.632 -11.083 5.347 1.00 0.38 C ATOM 1822 CE LYS A 118 10.158 -12.508 5.345 1.00 1.10 C ATOM 1823 NZ LYS A 118 9.149 -13.472 5.856 1.00 1.87 N1+ ATOM 0 H LYS A 118 9.374 -7.652 8.021 1.00 0.14 H new ATOM 0 HA LYS A 118 8.907 -8.480 5.256 1.00 0.16 H new ATOM 0 HB2 LYS A 118 7.841 -9.561 7.861 1.00 0.23 H new ATOM 0 HB3 LYS A 118 7.330 -10.100 6.273 1.00 0.23 H new ATOM 0 HG2 LYS A 118 10.215 -10.094 7.164 1.00 0.30 H new ATOM 0 HG3 LYS A 118 9.144 -11.460 7.405 1.00 0.30 H new ATOM 0 HD2 LYS A 118 8.725 -11.028 4.745 1.00 0.38 H new ATOM 0 HD3 LYS A 118 10.364 -10.423 4.882 1.00 0.38 H new ATOM 0 HE2 LYS A 118 10.446 -12.787 4.332 1.00 1.10 H new ATOM 0 HE3 LYS A 118 11.057 -12.564 5.959 1.00 1.10 H new ATOM 0 HZ1 LYS A 118 9.302 -14.401 5.414 1.00 1.87 H new ATOM 0 HZ2 LYS A 118 9.244 -13.559 6.888 1.00 1.87 H new ATOM 0 HZ3 LYS A 118 8.194 -13.131 5.624 1.00 1.87 H new ATOM 1837 N THR A 119 6.981 -7.159 4.957 1.00 0.10 N ATOM 1838 CA THR A 119 5.821 -6.398 4.618 1.00 0.09 C ATOM 1839 C THR A 119 4.690 -7.337 4.341 1.00 0.12 C ATOM 1840 O THR A 119 3.534 -6.937 4.188 1.00 0.16 O ATOM 1841 CB THR A 119 6.126 -5.626 3.355 1.00 0.07 C ATOM 1842 OG1 THR A 119 6.428 -6.542 2.301 1.00 0.08 O ATOM 1843 CG2 THR A 119 7.307 -4.750 3.585 1.00 0.06 C ATOM 0 H THR A 119 7.547 -7.427 4.152 1.00 0.10 H new ATOM 0 HA THR A 119 5.553 -5.723 5.431 1.00 0.09 H new ATOM 0 HB THR A 119 5.262 -5.020 3.083 1.00 0.07 H new ATOM 0 HG1 THR A 119 7.399 -6.649 2.229 1.00 0.08 H new ATOM 0 HG21 THR A 119 7.529 -4.192 2.675 1.00 0.06 H new ATOM 0 HG22 THR A 119 7.091 -4.053 4.395 1.00 0.06 H new ATOM 0 HG23 THR A 119 8.168 -5.363 3.854 1.00 0.06 H new ATOM 1851 N GLY A 120 5.053 -8.601 4.257 1.00 0.13 N ATOM 1852 CA GLY A 120 4.135 -9.571 3.752 1.00 0.14 C ATOM 1853 C GLY A 120 4.322 -9.761 2.261 1.00 0.13 C ATOM 1854 O GLY A 120 3.876 -10.750 1.684 1.00 0.18 O ATOM 0 H GLY A 120 5.966 -8.966 4.530 1.00 0.13 H new ATOM 0 HA2 GLY A 120 4.283 -10.521 4.266 1.00 0.14 H new ATOM 0 HA3 GLY A 120 3.113 -9.253 3.958 1.00 0.14 H new ATOM 1858 N ASN A 121 4.983 -8.791 1.635 1.00 0.10 N ATOM 1859 CA ASN A 121 5.350 -8.883 0.240 1.00 0.10 C ATOM 1860 C ASN A 121 6.722 -9.518 0.162 1.00 0.16 C ATOM 1861 O ASN A 121 7.717 -8.897 0.518 1.00 0.30 O ATOM 1862 CB ASN A 121 5.385 -7.482 -0.374 1.00 0.11 C ATOM 1863 CG ASN A 121 5.623 -7.476 -1.869 1.00 0.16 C ATOM 1864 OD1 ASN A 121 6.126 -8.440 -2.448 1.00 0.45 O ATOM 1865 ND2 ASN A 121 5.321 -6.351 -2.491 1.00 0.13 N ATOM 0 H ASN A 121 5.275 -7.924 2.086 1.00 0.10 H new ATOM 0 HA ASN A 121 4.625 -9.484 -0.310 1.00 0.10 H new ATOM 0 HB2 ASN A 121 4.441 -6.980 -0.164 1.00 0.11 H new ATOM 0 HB3 ASN A 121 6.170 -6.902 0.112 1.00 0.11 H new ATOM 0 HD21 ASN A 121 5.503 -6.256 -3.490 1.00 0.13 H new ATOM 0 HD22 ASN A 121 4.905 -5.577 -1.972 1.00 0.13 H new ATOM 1872 N THR A 122 6.764 -10.762 -0.275 1.00 0.15 N ATOM 1873 CA THR A 122 7.991 -11.523 -0.293 1.00 0.16 C ATOM 1874 C THR A 122 8.995 -10.964 -1.266 1.00 0.12 C ATOM 1875 O THR A 122 10.101 -10.649 -0.884 1.00 0.11 O ATOM 1876 CB THR A 122 7.718 -12.967 -0.656 1.00 0.20 C ATOM 1877 OG1 THR A 122 6.743 -13.529 0.235 1.00 0.26 O ATOM 1878 CG2 THR A 122 8.999 -13.766 -0.609 1.00 0.19 C ATOM 0 H THR A 122 5.951 -11.269 -0.625 1.00 0.15 H new ATOM 0 HA THR A 122 8.409 -11.459 0.712 1.00 0.16 H new ATOM 0 HB THR A 122 7.321 -13.005 -1.670 1.00 0.20 H new ATOM 0 HG1 THR A 122 6.574 -14.462 -0.011 1.00 0.26 H new ATOM 0 HG21 THR A 122 8.791 -14.803 -0.872 1.00 0.19 H new ATOM 0 HG22 THR A 122 9.714 -13.349 -1.318 1.00 0.19 H new ATOM 0 HG23 THR A 122 9.418 -13.724 0.397 1.00 0.19 H new ATOM 1886 N GLU A 123 8.615 -10.854 -2.517 1.00 0.14 N ATOM 1887 CA GLU A 123 9.496 -10.320 -3.531 1.00 0.14 C ATOM 1888 C GLU A 123 10.009 -8.967 -3.108 1.00 0.11 C ATOM 1889 O GLU A 123 11.142 -8.615 -3.385 1.00 0.15 O ATOM 1890 CB GLU A 123 8.754 -10.208 -4.844 1.00 0.21 C ATOM 1891 CG GLU A 123 7.953 -11.447 -5.172 1.00 0.30 C ATOM 1892 CD GLU A 123 8.144 -11.907 -6.603 1.00 1.16 C ATOM 1893 OE1 GLU A 123 9.022 -12.764 -6.839 1.00 1.66 O ATOM 1894 OE2 GLU A 123 7.419 -11.427 -7.498 1.00 1.46 O1- ATOM 0 H GLU A 123 7.695 -11.129 -2.860 1.00 0.14 H new ATOM 0 HA GLU A 123 10.344 -10.992 -3.658 1.00 0.14 H new ATOM 0 HB2 GLU A 123 8.085 -9.348 -4.806 1.00 0.21 H new ATOM 0 HB3 GLU A 123 9.469 -10.020 -5.645 1.00 0.21 H new ATOM 0 HG2 GLU A 123 8.242 -12.251 -4.495 1.00 0.30 H new ATOM 0 HG3 GLU A 123 6.896 -11.248 -4.997 1.00 0.30 H new ATOM 1901 N LEU A 124 9.180 -8.239 -2.387 1.00 0.09 N ATOM 1902 CA LEU A 124 9.584 -6.977 -1.839 1.00 0.07 C ATOM 1903 C LEU A 124 10.560 -7.206 -0.720 1.00 0.08 C ATOM 1904 O LEU A 124 11.572 -6.553 -0.664 1.00 0.08 O ATOM 1905 CB LEU A 124 8.403 -6.227 -1.301 1.00 0.07 C ATOM 1906 CG LEU A 124 8.769 -5.066 -0.412 1.00 0.05 C ATOM 1907 CD1 LEU A 124 9.483 -4.023 -1.215 1.00 0.04 C ATOM 1908 CD2 LEU A 124 7.543 -4.503 0.237 1.00 0.05 C ATOM 0 H LEU A 124 8.220 -8.508 -2.171 1.00 0.09 H new ATOM 0 HA LEU A 124 10.046 -6.391 -2.633 1.00 0.07 H new ATOM 0 HB2 LEU A 124 7.808 -5.858 -2.137 1.00 0.07 H new ATOM 0 HB3 LEU A 124 7.772 -6.917 -0.740 1.00 0.07 H new ATOM 0 HG LEU A 124 9.436 -5.411 0.378 1.00 0.05 H new ATOM 0 HD11 LEU A 124 9.747 -3.185 -0.570 1.00 0.04 H new ATOM 0 HD12 LEU A 124 10.390 -4.451 -1.643 1.00 0.04 H new ATOM 0 HD13 LEU A 124 8.833 -3.673 -2.017 1.00 0.04 H new ATOM 0 HD21 LEU A 124 7.822 -3.665 0.876 1.00 0.05 H new ATOM 0 HD22 LEU A 124 6.850 -4.159 -0.531 1.00 0.05 H new ATOM 0 HD23 LEU A 124 7.063 -5.275 0.839 1.00 0.05 H new ATOM 1920 N ASP A 125 10.233 -8.142 0.162 1.00 0.09 N ATOM 1921 CA ASP A 125 11.125 -8.537 1.251 1.00 0.12 C ATOM 1922 C ASP A 125 12.487 -8.797 0.689 1.00 0.12 C ATOM 1923 O ASP A 125 13.509 -8.383 1.225 1.00 0.19 O ATOM 1924 CB ASP A 125 10.626 -9.816 1.927 1.00 0.21 C ATOM 1925 CG ASP A 125 11.692 -10.479 2.777 1.00 0.97 C ATOM 1926 OD1 ASP A 125 12.147 -11.587 2.410 1.00 1.49 O ATOM 1927 OD2 ASP A 125 12.081 -9.907 3.812 1.00 1.21 O1- ATOM 0 H ASP A 125 9.347 -8.648 0.145 1.00 0.09 H new ATOM 0 HA ASP A 125 11.153 -7.734 1.988 1.00 0.12 H new ATOM 0 HB2 ASP A 125 9.764 -9.580 2.551 1.00 0.21 H new ATOM 0 HB3 ASP A 125 10.286 -10.517 1.165 1.00 0.21 H new ATOM 1932 N LYS A 126 12.460 -9.464 -0.429 1.00 0.10 N ATOM 1933 CA LYS A 126 13.656 -9.867 -1.105 1.00 0.10 C ATOM 1934 C LYS A 126 14.350 -8.712 -1.803 1.00 0.11 C ATOM 1935 O LYS A 126 15.531 -8.808 -2.124 1.00 0.17 O ATOM 1936 CB LYS A 126 13.299 -10.980 -2.075 1.00 0.11 C ATOM 1937 CG LYS A 126 12.461 -12.060 -1.417 1.00 0.13 C ATOM 1938 CD LYS A 126 12.367 -13.321 -2.261 1.00 0.18 C ATOM 1939 CE LYS A 126 13.730 -13.960 -2.477 1.00 0.62 C ATOM 1940 NZ LYS A 126 13.631 -15.228 -3.242 1.00 1.29 N1+ ATOM 0 H LYS A 126 11.600 -9.745 -0.899 1.00 0.10 H new ATOM 0 HA LYS A 126 14.375 -10.230 -0.371 1.00 0.10 H new ATOM 0 HB2 LYS A 126 12.753 -10.562 -2.921 1.00 0.11 H new ATOM 0 HB3 LYS A 126 14.213 -11.422 -2.472 1.00 0.11 H new ATOM 0 HG2 LYS A 126 12.891 -12.308 -0.447 1.00 0.13 H new ATOM 0 HG3 LYS A 126 11.458 -11.675 -1.232 1.00 0.13 H new ATOM 0 HD2 LYS A 126 11.704 -14.036 -1.774 1.00 0.18 H new ATOM 0 HD3 LYS A 126 11.922 -13.080 -3.226 1.00 0.18 H new ATOM 0 HE2 LYS A 126 14.377 -13.264 -3.010 1.00 0.62 H new ATOM 0 HE3 LYS A 126 14.197 -14.154 -1.512 1.00 0.62 H new ATOM 0 HZ1 LYS A 126 14.581 -15.632 -3.368 1.00 1.29 H new ATOM 0 HZ2 LYS A 126 13.034 -15.902 -2.721 1.00 1.29 H new ATOM 0 HZ3 LYS A 126 13.209 -15.039 -4.173 1.00 1.29 H new ATOM 1954 N VAL A 127 13.643 -7.621 -2.021 1.00 0.08 N ATOM 1955 CA VAL A 127 14.256 -6.445 -2.581 1.00 0.07 C ATOM 1956 C VAL A 127 14.627 -5.493 -1.460 1.00 0.06 C ATOM 1957 O VAL A 127 15.593 -4.740 -1.547 1.00 0.06 O ATOM 1958 CB VAL A 127 13.339 -5.730 -3.573 1.00 0.07 C ATOM 1959 CG1 VAL A 127 14.080 -4.579 -4.219 1.00 0.07 C ATOM 1960 CG2 VAL A 127 12.834 -6.687 -4.635 1.00 0.09 C ATOM 0 H VAL A 127 12.648 -7.529 -1.818 1.00 0.08 H new ATOM 0 HA VAL A 127 15.145 -6.762 -3.126 1.00 0.07 H new ATOM 0 HB VAL A 127 12.477 -5.344 -3.028 1.00 0.07 H new ATOM 0 HG11 VAL A 127 13.422 -4.073 -4.925 1.00 0.07 H new ATOM 0 HG12 VAL A 127 14.398 -3.874 -3.451 1.00 0.07 H new ATOM 0 HG13 VAL A 127 14.954 -4.960 -4.747 1.00 0.07 H new ATOM 0 HG21 VAL A 127 12.184 -6.152 -5.327 1.00 0.09 H new ATOM 0 HG22 VAL A 127 13.680 -7.104 -5.181 1.00 0.09 H new ATOM 0 HG23 VAL A 127 12.274 -7.494 -4.161 1.00 0.09 H new ATOM 1970 N LEU A 128 13.846 -5.552 -0.396 1.00 0.06 N ATOM 1971 CA LEU A 128 14.146 -4.839 0.824 1.00 0.05 C ATOM 1972 C LEU A 128 15.517 -5.282 1.240 1.00 0.06 C ATOM 1973 O LEU A 128 16.430 -4.502 1.492 1.00 0.06 O ATOM 1974 CB LEU A 128 13.174 -5.247 1.918 1.00 0.06 C ATOM 1975 CG LEU A 128 11.724 -4.938 1.635 1.00 0.06 C ATOM 1976 CD1 LEU A 128 10.864 -5.260 2.843 1.00 0.07 C ATOM 1977 CD2 LEU A 128 11.567 -3.487 1.233 1.00 0.06 C ATOM 0 H LEU A 128 12.985 -6.098 -0.358 1.00 0.06 H new ATOM 0 HA LEU A 128 14.078 -3.762 0.668 1.00 0.05 H new ATOM 0 HB2 LEU A 128 13.274 -6.319 2.090 1.00 0.06 H new ATOM 0 HB3 LEU A 128 13.462 -4.747 2.843 1.00 0.06 H new ATOM 0 HG LEU A 128 11.389 -5.563 0.807 1.00 0.06 H new ATOM 0 HD11 LEU A 128 9.822 -5.031 2.619 1.00 0.07 H new ATOM 0 HD12 LEU A 128 10.959 -6.319 3.085 1.00 0.07 H new ATOM 0 HD13 LEU A 128 11.193 -4.663 3.693 1.00 0.07 H new ATOM 0 HD21 LEU A 128 10.517 -3.277 1.032 1.00 0.06 H new ATOM 0 HD22 LEU A 128 11.917 -2.845 2.042 1.00 0.06 H new ATOM 0 HD23 LEU A 128 12.154 -3.292 0.336 1.00 0.06 H new ATOM 1989 N ASP A 129 15.609 -6.595 1.219 1.00 0.06 N ATOM 1990 CA ASP A 129 16.795 -7.352 1.566 1.00 0.07 C ATOM 1991 C ASP A 129 17.961 -6.953 0.725 1.00 0.07 C ATOM 1992 O ASP A 129 19.081 -6.796 1.195 1.00 0.07 O ATOM 1993 CB ASP A 129 16.531 -8.787 1.217 1.00 0.10 C ATOM 1994 CG ASP A 129 17.096 -9.764 2.226 1.00 0.17 C ATOM 1995 OD1 ASP A 129 18.321 -10.004 2.194 1.00 0.37 O ATOM 1996 OD2 ASP A 129 16.330 -10.297 3.052 1.00 0.35 O1- ATOM 0 H ASP A 129 14.826 -7.190 0.948 1.00 0.06 H new ATOM 0 HA ASP A 129 17.012 -7.182 2.621 1.00 0.07 H new ATOM 0 HB2 ASP A 129 15.455 -8.942 1.136 1.00 0.10 H new ATOM 0 HB3 ASP A 129 16.959 -9.000 0.237 1.00 0.10 H new ATOM 2001 N LYS A 130 17.654 -6.890 -0.545 1.00 0.07 N ATOM 2002 CA LYS A 130 18.565 -6.510 -1.587 1.00 0.07 C ATOM 2003 C LYS A 130 19.346 -5.310 -1.165 1.00 0.06 C ATOM 2004 O LYS A 130 20.568 -5.268 -1.251 1.00 0.07 O ATOM 2005 CB LYS A 130 17.696 -6.205 -2.777 1.00 0.08 C ATOM 2006 CG LYS A 130 17.839 -7.126 -3.965 1.00 0.12 C ATOM 2007 CD LYS A 130 18.152 -8.509 -3.542 1.00 0.15 C ATOM 2008 CE LYS A 130 19.644 -8.818 -3.640 1.00 1.00 C ATOM 2009 NZ LYS A 130 19.960 -10.207 -3.216 1.00 1.66 N1+ ATOM 0 H LYS A 130 16.721 -7.112 -0.893 1.00 0.07 H new ATOM 0 HA LYS A 130 19.290 -7.291 -1.816 1.00 0.07 H new ATOM 0 HB2 LYS A 130 16.655 -6.223 -2.454 1.00 0.08 H new ATOM 0 HB3 LYS A 130 17.910 -5.188 -3.105 1.00 0.08 H new ATOM 0 HG2 LYS A 130 16.916 -7.121 -4.544 1.00 0.12 H new ATOM 0 HG3 LYS A 130 18.628 -6.757 -4.620 1.00 0.12 H new ATOM 0 HD2 LYS A 130 17.819 -8.657 -2.515 1.00 0.15 H new ATOM 0 HD3 LYS A 130 17.596 -9.212 -4.162 1.00 0.15 H new ATOM 0 HE2 LYS A 130 19.977 -8.669 -4.667 1.00 1.00 H new ATOM 0 HE3 LYS A 130 20.200 -8.115 -3.019 1.00 1.00 H new ATOM 0 HZ1 LYS A 130 20.984 -10.371 -3.299 1.00 1.66 H new ATOM 0 HZ2 LYS A 130 19.667 -10.343 -2.228 1.00 1.66 H new ATOM 0 HZ3 LYS A 130 19.451 -10.880 -3.824 1.00 1.66 H new ATOM 2023 N ALA A 131 18.617 -4.377 -0.639 1.00 0.06 N ATOM 2024 CA ALA A 131 19.185 -3.137 -0.187 1.00 0.05 C ATOM 2025 C ALA A 131 20.032 -3.382 1.029 1.00 0.05 C ATOM 2026 O ALA A 131 21.181 -2.981 1.099 1.00 0.05 O ATOM 2027 CB ALA A 131 18.092 -2.173 0.157 1.00 0.04 C ATOM 0 H ALA A 131 17.608 -4.449 -0.509 1.00 0.06 H new ATOM 0 HA ALA A 131 19.801 -2.717 -0.982 1.00 0.05 H new ATOM 0 HB1 ALA A 131 18.529 -1.235 0.499 1.00 0.04 H new ATOM 0 HB2 ALA A 131 17.479 -1.988 -0.725 1.00 0.04 H new ATOM 0 HB3 ALA A 131 17.471 -2.594 0.948 1.00 0.04 H new ATOM 2033 N ILE A 132 19.445 -4.049 1.989 1.00 0.05 N ATOM 2034 CA ILE A 132 20.137 -4.438 3.194 1.00 0.06 C ATOM 2035 C ILE A 132 21.418 -5.171 2.888 1.00 0.08 C ATOM 2036 O ILE A 132 22.345 -5.206 3.694 1.00 0.09 O ATOM 2037 CB ILE A 132 19.256 -5.359 4.017 1.00 0.07 C ATOM 2038 CG1 ILE A 132 17.840 -4.803 3.970 1.00 0.06 C ATOM 2039 CG2 ILE A 132 19.775 -5.480 5.442 1.00 0.08 C ATOM 2040 CD1 ILE A 132 16.913 -5.246 5.078 1.00 0.07 C ATOM 0 H ILE A 132 18.468 -4.340 1.958 1.00 0.05 H new ATOM 0 HA ILE A 132 20.370 -3.526 3.743 1.00 0.06 H new ATOM 0 HB ILE A 132 19.266 -6.369 3.606 1.00 0.07 H new ATOM 0 HG12 ILE A 132 17.898 -3.715 3.987 1.00 0.06 H new ATOM 0 HG13 ILE A 132 17.393 -5.084 3.016 1.00 0.06 H new ATOM 0 HG21 ILE A 132 19.126 -6.146 6.010 1.00 0.08 H new ATOM 0 HG22 ILE A 132 20.787 -5.885 5.428 1.00 0.08 H new ATOM 0 HG23 ILE A 132 19.785 -4.496 5.910 1.00 0.08 H new ATOM 0 HD11 ILE A 132 15.934 -4.786 4.939 1.00 0.07 H new ATOM 0 HD12 ILE A 132 16.811 -6.331 5.055 1.00 0.07 H new ATOM 0 HD13 ILE A 132 17.324 -4.941 6.040 1.00 0.07 H new ATOM 2052 N SER A 133 21.462 -5.756 1.716 1.00 0.08 N ATOM 2053 CA SER A 133 22.591 -6.510 1.313 1.00 0.10 C ATOM 2054 C SER A 133 23.677 -5.584 0.771 1.00 0.08 C ATOM 2055 O SER A 133 24.839 -5.965 0.628 1.00 0.11 O ATOM 2056 CB SER A 133 22.142 -7.527 0.312 1.00 0.13 C ATOM 2057 OG SER A 133 21.401 -8.560 0.940 1.00 1.33 O ATOM 0 H SER A 133 20.711 -5.715 1.027 1.00 0.08 H new ATOM 0 HA SER A 133 23.033 -7.036 2.160 1.00 0.10 H new ATOM 0 HB2 SER A 133 21.530 -7.047 -0.451 1.00 0.13 H new ATOM 0 HB3 SER A 133 23.008 -7.952 -0.195 1.00 0.13 H new ATOM 0 HG SER A 133 20.505 -8.231 1.161 1.00 1.33 H new ATOM 2063 N LEU A 134 23.267 -4.356 0.484 1.00 0.08 N ATOM 2064 CA LEU A 134 24.178 -3.261 0.211 1.00 0.08 C ATOM 2065 C LEU A 134 24.690 -2.714 1.537 1.00 0.08 C ATOM 2066 O LEU A 134 25.786 -2.152 1.617 1.00 0.10 O ATOM 2067 CB LEU A 134 23.464 -2.144 -0.544 1.00 0.07 C ATOM 2068 CG LEU A 134 23.285 -2.278 -2.051 1.00 0.08 C ATOM 2069 CD1 LEU A 134 22.670 -3.595 -2.453 1.00 0.08 C ATOM 2070 CD2 LEU A 134 22.435 -1.125 -2.516 1.00 0.08 C ATOM 0 H LEU A 134 22.283 -4.093 0.435 1.00 0.08 H new ATOM 0 HA LEU A 134 25.003 -3.626 -0.401 1.00 0.08 H new ATOM 0 HB2 LEU A 134 22.474 -2.027 -0.103 1.00 0.07 H new ATOM 0 HB3 LEU A 134 24.008 -1.218 -0.357 1.00 0.07 H new ATOM 0 HG LEU A 134 24.266 -2.255 -2.526 1.00 0.08 H new ATOM 0 HD11 LEU A 134 22.567 -3.633 -3.537 1.00 0.08 H new ATOM 0 HD12 LEU A 134 23.310 -4.412 -2.121 1.00 0.08 H new ATOM 0 HD13 LEU A 134 21.687 -3.694 -1.992 1.00 0.08 H new ATOM 0 HD21 LEU A 134 22.288 -1.193 -3.594 1.00 0.08 H new ATOM 0 HD22 LEU A 134 21.468 -1.161 -2.015 1.00 0.08 H new ATOM 0 HD23 LEU A 134 22.933 -0.186 -2.276 1.00 0.08 H new ATOM 2082 N GLY A 135 23.869 -2.871 2.576 1.00 0.09 N ATOM 2083 CA GLY A 135 24.242 -2.424 3.903 1.00 0.12 C ATOM 2084 C GLY A 135 25.141 -3.411 4.619 1.00 0.27 C ATOM 2085 O GLY A 135 25.922 -4.116 3.943 1.00 1.05 O ATOM 2086 OXT GLY A 135 25.072 -3.488 5.863 1.00 1.19 O ATOM 0 H GLY A 135 22.947 -3.303 2.517 1.00 0.09 H new ATOM 0 HA2 GLY A 135 24.750 -1.463 3.829 1.00 0.12 H new ATOM 0 HA3 GLY A 135 23.341 -2.263 4.495 1.00 0.12 H new