USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 468 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 104 ASN : amide:sc= -3.1! K(o=-5.9!,f=0.48) USER MOD Set 1.2: A 108 ASN : amide:sc= -2.79! K(o=-5.9!,f=-0.031) USER MOD Single : A 51 ASN : amide:sc= -3.04! K(o=-3!,f=-0.46) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= 0.722 K(o=0.72,f=-0.0074) USER MOD Single : A 57 HIS : no HE2:sc= 0.284 K(o=0.28,f=-1.9!) USER MOD Single : A 75 LYS NZ :NH3+ 171:sc= -0.0315 (180deg=-0.161) USER MOD Single : A 85 SER OG : rot 180:sc= 0 USER MOD Single : A 86 HIS : no HD1:sc= -0.0111 X(o=-0.011,f=-0.26) USER MOD Single : A 87 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 88 TYR OH : rot 180:sc= 0 USER MOD Single : A 92 LYS NZ :NH3+ 149:sc= 0.964 (180deg=0.393) USER MOD Single : A 95 TYR OH : rot -83:sc= 0.432 USER MOD Single : A 100 ASN : amide:sc= -0.223 X(o=-0.22,f=-0.084) USER MOD Single : A 101 ASN : amide:sc= -0.17 X(o=-0.17,f=-3.8e-05) USER MOD Single : A 109 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 TYR OH : rot 180:sc= 0 USER MOD Single : A 112 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 115 GLN : amide:sc=-0.00229 X(o=-0.0023,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 393 N VAL A 50 1.901 9.965 -2.295 1.00 65.14 N ATOM 394 CA VAL A 50 3.304 9.610 -2.134 1.00 41.40 C ATOM 395 C VAL A 50 3.452 8.104 -2.386 1.00 30.35 C ATOM 396 O VAL A 50 4.389 7.689 -3.072 1.00 11.53 O ATOM 397 CB VAL A 50 3.700 10.008 -0.697 1.00 5.31 C ATOM 398 CG1 VAL A 50 5.012 9.372 -0.237 1.00 41.52 C ATOM 399 CG2 VAL A 50 3.811 11.538 -0.589 1.00 5.44 C ATOM 0 HA VAL A 50 3.958 10.124 -2.838 1.00 41.40 H new ATOM 0 HB VAL A 50 2.913 9.633 -0.042 1.00 5.31 H new ATOM 0 HG11 VAL A 50 5.234 9.692 0.781 1.00 41.52 H new ATOM 0 HG12 VAL A 50 4.919 8.286 -0.264 1.00 41.52 H new ATOM 0 HG13 VAL A 50 5.819 9.684 -0.899 1.00 41.52 H new ATOM 0 HG21 VAL A 50 4.091 11.812 0.428 1.00 5.44 H new ATOM 0 HG22 VAL A 50 4.570 11.898 -1.283 1.00 5.44 H new ATOM 0 HG23 VAL A 50 2.851 11.991 -0.835 1.00 5.44 H new ATOM 409 N ASN A 51 2.554 7.271 -1.836 1.00 72.42 N ATOM 410 CA ASN A 51 2.561 5.830 -2.015 1.00 24.32 C ATOM 411 C ASN A 51 2.441 5.468 -3.485 1.00 31.15 C ATOM 412 O ASN A 51 2.853 4.392 -3.880 1.00 51.30 O ATOM 413 CB ASN A 51 1.468 5.139 -1.181 1.00 32.44 C ATOM 414 CG ASN A 51 0.010 5.312 -1.625 1.00 51.24 C ATOM 415 OD1 ASN A 51 -0.827 5.592 -0.781 1.00 63.20 O ATOM 416 ND2 ASN A 51 -0.350 5.108 -2.888 1.00 2.14 N ATOM 0 H ASN A 51 1.791 7.598 -1.244 1.00 72.42 H new ATOM 0 HA ASN A 51 3.520 5.462 -1.650 1.00 24.32 H new ATOM 0 HB2 ASN A 51 1.687 4.071 -1.161 1.00 32.44 H new ATOM 0 HB3 ASN A 51 1.551 5.500 -0.156 1.00 32.44 H new ATOM 0 HD21 ASN A 51 -1.331 5.185 -3.158 1.00 2.14 H new ATOM 0 HD22 ASN A 51 0.354 4.874 -3.588 1.00 2.14 H new ATOM 423 N GLU A 52 1.883 6.380 -4.272 1.00 42.12 N ATOM 424 CA GLU A 52 1.776 6.417 -5.709 1.00 11.22 C ATOM 425 C GLU A 52 3.136 6.011 -6.311 1.00 65.00 C ATOM 426 O GLU A 52 3.317 4.882 -6.792 1.00 61.10 O ATOM 427 CB GLU A 52 1.299 7.864 -5.965 1.00 1.33 C ATOM 428 CG GLU A 52 0.862 8.203 -7.386 1.00 70.22 C ATOM 429 CD GLU A 52 1.641 9.419 -7.930 1.00 42.41 C ATOM 430 OE1 GLU A 52 1.458 10.548 -7.403 1.00 4.13 O1- ATOM 431 OE2 GLU A 52 2.473 9.207 -8.838 1.00 24.22 O ATOM 0 H GLU A 52 1.446 7.204 -3.860 1.00 42.12 H new ATOM 0 HA GLU A 52 1.081 5.723 -6.182 1.00 11.22 H new ATOM 0 HB2 GLU A 52 0.464 8.070 -5.295 1.00 1.33 H new ATOM 0 HB3 GLU A 52 2.106 8.542 -5.687 1.00 1.33 H new ATOM 0 HG2 GLU A 52 1.025 7.343 -8.035 1.00 70.22 H new ATOM 0 HG3 GLU A 52 -0.207 8.416 -7.400 1.00 70.22 H new ATOM 438 N TYR A 53 4.148 6.868 -6.177 1.00 11.15 N ATOM 439 CA TYR A 53 5.489 6.559 -6.631 1.00 33.33 C ATOM 440 C TYR A 53 6.224 5.545 -5.773 1.00 21.33 C ATOM 441 O TYR A 53 7.031 4.808 -6.340 1.00 51.43 O ATOM 442 CB TYR A 53 6.334 7.819 -6.816 1.00 22.43 C ATOM 443 CG TYR A 53 5.910 9.036 -6.030 1.00 14.54 C ATOM 444 CD1 TYR A 53 4.887 9.811 -6.589 1.00 14.15 C ATOM 445 CD2 TYR A 53 6.492 9.412 -4.807 1.00 54.30 C ATOM 446 CE1 TYR A 53 4.407 10.940 -5.930 1.00 21.34 C ATOM 447 CE2 TYR A 53 6.037 10.575 -4.150 1.00 45.23 C ATOM 448 CZ TYR A 53 4.976 11.334 -4.705 1.00 32.11 C ATOM 449 OH TYR A 53 4.576 12.502 -4.123 1.00 52.51 O ATOM 0 H TYR A 53 4.054 7.790 -5.752 1.00 11.15 H new ATOM 0 HA TYR A 53 5.346 6.085 -7.602 1.00 33.33 H new ATOM 0 HB2 TYR A 53 7.364 7.582 -6.548 1.00 22.43 H new ATOM 0 HB3 TYR A 53 6.332 8.079 -7.875 1.00 22.43 H new ATOM 0 HD1 TYR A 53 4.465 9.530 -7.543 1.00 14.15 H new ATOM 0 HD2 TYR A 53 7.281 8.816 -4.374 1.00 54.30 H new ATOM 0 HE1 TYR A 53 3.598 11.513 -6.359 1.00 21.34 H new ATOM 0 HE2 TYR A 53 6.497 10.887 -3.224 1.00 45.23 H new ATOM 0 HH TYR A 53 5.062 12.632 -3.282 1.00 52.51 H new ATOM 459 N LEU A 54 6.016 5.501 -4.452 1.00 45.10 N ATOM 460 CA LEU A 54 6.724 4.505 -3.633 1.00 44.50 C ATOM 461 C LEU A 54 6.356 3.087 -4.053 1.00 41.41 C ATOM 462 O LEU A 54 7.183 2.196 -3.918 1.00 30.31 O ATOM 463 CB LEU A 54 6.419 4.650 -2.140 1.00 33.21 C ATOM 464 CG LEU A 54 6.913 5.961 -1.507 1.00 50.34 C ATOM 465 CD1 LEU A 54 6.734 5.895 0.016 1.00 44.43 C ATOM 466 CD2 LEU A 54 8.377 6.234 -1.866 1.00 30.01 C ATOM 0 H LEU A 54 5.387 6.119 -3.939 1.00 45.10 H new ATOM 0 HA LEU A 54 7.786 4.688 -3.798 1.00 44.50 H new ATOM 0 HB2 LEU A 54 5.341 4.576 -1.995 1.00 33.21 H new ATOM 0 HB3 LEU A 54 6.871 3.813 -1.608 1.00 33.21 H new ATOM 0 HG LEU A 54 6.319 6.784 -1.904 1.00 50.34 H new ATOM 0 HD11 LEU A 54 7.084 6.825 0.464 1.00 44.43 H new ATOM 0 HD12 LEU A 54 5.680 5.753 0.253 1.00 44.43 H new ATOM 0 HD13 LEU A 54 7.311 5.060 0.414 1.00 44.43 H new ATOM 0 HD21 LEU A 54 8.697 7.168 -1.404 1.00 30.01 H new ATOM 0 HD22 LEU A 54 8.999 5.417 -1.502 1.00 30.01 H new ATOM 0 HD23 LEU A 54 8.478 6.312 -2.949 1.00 30.01 H new ATOM 478 N ALA A 55 5.131 2.886 -4.537 1.00 51.31 N ATOM 479 CA ALA A 55 4.661 1.601 -5.019 1.00 54.43 C ATOM 480 C ALA A 55 5.200 1.380 -6.418 1.00 32.02 C ATOM 481 O ALA A 55 5.858 0.371 -6.662 1.00 70.43 O ATOM 482 CB ALA A 55 3.132 1.549 -5.027 1.00 34.35 C ATOM 0 H ALA A 55 4.432 3.626 -4.604 1.00 51.31 H new ATOM 0 HA ALA A 55 5.017 0.814 -4.354 1.00 54.43 H new ATOM 0 HB1 ALA A 55 2.803 0.576 -5.392 1.00 34.35 H new ATOM 0 HB2 ALA A 55 2.757 1.702 -4.015 1.00 34.35 H new ATOM 0 HB3 ALA A 55 2.745 2.331 -5.680 1.00 34.35 H new ATOM 488 N GLN A 56 4.927 2.319 -7.338 1.00 72.33 N ATOM 489 CA GLN A 56 5.277 2.128 -8.730 1.00 51.22 C ATOM 490 C GLN A 56 6.783 1.895 -8.905 1.00 31.12 C ATOM 491 O GLN A 56 7.171 1.140 -9.797 1.00 5.45 O ATOM 492 CB GLN A 56 4.757 3.337 -9.526 1.00 32.32 C ATOM 493 CG GLN A 56 5.139 3.303 -11.009 1.00 71.20 C ATOM 494 CD GLN A 56 4.503 2.138 -11.774 1.00 10.53 C ATOM 495 OE1 GLN A 56 3.499 2.292 -12.455 1.00 25.12 O ATOM 496 NE2 GLN A 56 5.057 0.941 -11.668 1.00 45.33 N ATOM 0 H GLN A 56 4.468 3.207 -7.133 1.00 72.33 H new ATOM 0 HA GLN A 56 4.804 1.226 -9.118 1.00 51.22 H new ATOM 0 HB2 GLN A 56 3.671 3.379 -9.440 1.00 32.32 H new ATOM 0 HB3 GLN A 56 5.148 4.251 -9.079 1.00 32.32 H new ATOM 0 HG2 GLN A 56 4.839 4.241 -11.476 1.00 71.20 H new ATOM 0 HG3 GLN A 56 6.223 3.236 -11.096 1.00 71.20 H new ATOM 0 HE21 GLN A 56 5.894 0.815 -11.099 1.00 45.33 H new ATOM 0 HE22 GLN A 56 4.647 0.144 -12.155 1.00 45.33 H new ATOM 505 N HIS A 57 7.618 2.501 -8.059 1.00 22.24 N ATOM 506 CA HIS A 57 9.066 2.481 -8.189 1.00 52.52 C ATOM 507 C HIS A 57 9.711 1.750 -7.007 1.00 22.03 C ATOM 508 O HIS A 57 10.908 1.931 -6.798 1.00 1.12 O ATOM 509 CB HIS A 57 9.611 3.913 -8.345 1.00 25.45 C ATOM 510 CG HIS A 57 8.865 4.741 -9.362 1.00 61.33 C ATOM 511 ND1 HIS A 57 7.750 5.495 -9.089 1.00 43.40 N ATOM 512 CD2 HIS A 57 9.131 4.849 -10.700 1.00 11.13 C ATOM 513 CE1 HIS A 57 7.344 6.056 -10.242 1.00 74.43 C ATOM 514 NE2 HIS A 57 8.152 5.687 -11.248 1.00 44.41 N ATOM 0 H HIS A 57 7.294 3.029 -7.249 1.00 22.24 H new ATOM 0 HA HIS A 57 9.328 1.927 -9.091 1.00 52.52 H new ATOM 0 HB2 HIS A 57 9.568 4.416 -7.379 1.00 25.45 H new ATOM 0 HB3 HIS A 57 10.662 3.863 -8.631 1.00 25.45 H new ATOM 0 HD1 HIS A 57 7.309 5.609 -8.176 1.00 43.40 H new ATOM 0 HD2 HIS A 57 9.943 4.377 -11.233 1.00 11.13 H new ATOM 0 HE1 HIS A 57 6.490 6.710 -10.344 1.00 74.43 H new ATOM 522 N ASP A 58 8.966 0.933 -6.240 1.00 13.54 N ATOM 523 CA ASP A 58 9.495 0.174 -5.091 1.00 54.52 C ATOM 524 C ASP A 58 10.815 -0.486 -5.460 1.00 4.21 C ATOM 525 O ASP A 58 11.823 -0.289 -4.781 1.00 21.33 O ATOM 526 CB ASP A 58 8.520 -0.915 -4.611 1.00 11.15 C ATOM 527 CG ASP A 58 9.215 -1.891 -3.643 1.00 53.52 C ATOM 528 OD1 ASP A 58 9.273 -1.576 -2.435 1.00 54.52 O1- ATOM 529 OD2 ASP A 58 9.696 -2.948 -4.126 1.00 50.21 O ATOM 0 H ASP A 58 7.971 0.780 -6.402 1.00 13.54 H new ATOM 0 HA ASP A 58 9.637 0.890 -4.281 1.00 54.52 H new ATOM 0 HB2 ASP A 58 7.667 -0.451 -4.115 1.00 11.15 H new ATOM 0 HB3 ASP A 58 8.131 -1.463 -5.469 1.00 11.15 H new ATOM 534 N GLY A 59 10.807 -1.198 -6.594 1.00 14.23 N ATOM 535 CA GLY A 59 11.957 -1.924 -7.093 1.00 61.12 C ATOM 536 C GLY A 59 13.163 -1.024 -7.284 1.00 52.11 C ATOM 537 O GLY A 59 14.264 -1.462 -6.968 1.00 33.32 O ATOM 0 H GLY A 59 9.984 -1.280 -7.191 1.00 14.23 H new ATOM 0 HA2 GLY A 59 12.209 -2.724 -6.397 1.00 61.12 H new ATOM 0 HA3 GLY A 59 11.703 -2.395 -8.043 1.00 61.12 H new ATOM 541 N GLU A 60 12.960 0.186 -7.802 1.00 61.43 N ATOM 542 CA GLU A 60 14.009 1.134 -8.138 1.00 12.41 C ATOM 543 C GLU A 60 14.644 1.617 -6.834 1.00 25.24 C ATOM 544 O GLU A 60 15.847 1.502 -6.629 1.00 44.44 O ATOM 545 CB GLU A 60 13.400 2.305 -8.935 1.00 71.42 C ATOM 546 CG GLU A 60 14.402 2.899 -9.923 1.00 5.11 C ATOM 547 CD GLU A 60 14.420 2.075 -11.227 1.00 33.43 C ATOM 548 OE1 GLU A 60 14.864 0.904 -11.181 1.00 64.24 O ATOM 549 OE2 GLU A 60 13.921 2.592 -12.253 1.00 12.45 O1- ATOM 0 H GLU A 60 12.026 0.541 -8.005 1.00 61.43 H new ATOM 0 HA GLU A 60 14.776 0.671 -8.759 1.00 12.41 H new ATOM 0 HB2 GLU A 60 12.519 1.958 -9.475 1.00 71.42 H new ATOM 0 HB3 GLU A 60 13.066 3.080 -8.245 1.00 71.42 H new ATOM 0 HG2 GLU A 60 14.138 3.934 -10.142 1.00 5.11 H new ATOM 0 HG3 GLU A 60 15.397 2.912 -9.479 1.00 5.11 H new ATOM 556 N ILE A 61 13.809 2.074 -5.902 1.00 73.12 N ATOM 557 CA ILE A 61 14.205 2.581 -4.598 1.00 71.12 C ATOM 558 C ILE A 61 14.979 1.490 -3.850 1.00 33.33 C ATOM 559 O ILE A 61 16.071 1.741 -3.333 1.00 50.23 O ATOM 560 CB ILE A 61 12.946 3.062 -3.837 1.00 71.34 C ATOM 561 CG1 ILE A 61 12.213 4.177 -4.629 1.00 1.43 C ATOM 562 CG2 ILE A 61 13.324 3.565 -2.430 1.00 30.33 C ATOM 563 CD1 ILE A 61 10.868 4.584 -4.007 1.00 62.44 C ATOM 0 H ILE A 61 12.799 2.100 -6.045 1.00 73.12 H new ATOM 0 HA ILE A 61 14.870 3.439 -4.693 1.00 71.12 H new ATOM 0 HB ILE A 61 12.269 2.214 -3.734 1.00 71.34 H new ATOM 0 HG12 ILE A 61 12.858 5.054 -4.688 1.00 1.43 H new ATOM 0 HG13 ILE A 61 12.044 3.836 -5.650 1.00 1.43 H new ATOM 0 HG21 ILE A 61 12.426 3.899 -1.910 1.00 30.33 H new ATOM 0 HG22 ILE A 61 13.790 2.756 -1.867 1.00 30.33 H new ATOM 0 HG23 ILE A 61 14.024 4.396 -2.517 1.00 30.33 H new ATOM 0 HD11 ILE A 61 10.410 5.367 -4.611 1.00 62.44 H new ATOM 0 HD12 ILE A 61 10.206 3.718 -3.972 1.00 62.44 H new ATOM 0 HD13 ILE A 61 11.032 4.956 -2.996 1.00 62.44 H new ATOM 575 N ARG A 62 14.437 0.268 -3.767 1.00 42.22 N ATOM 576 CA ARG A 62 15.140 -0.813 -3.084 1.00 44.34 C ATOM 577 C ARG A 62 16.317 -1.337 -3.899 1.00 14.24 C ATOM 578 O ARG A 62 17.165 -1.995 -3.307 1.00 33.13 O ATOM 579 CB ARG A 62 14.174 -1.913 -2.606 1.00 32.34 C ATOM 580 CG ARG A 62 13.532 -2.782 -3.694 1.00 14.14 C ATOM 581 CD ARG A 62 14.398 -3.963 -4.138 1.00 64.22 C ATOM 582 NE ARG A 62 13.615 -4.888 -4.976 1.00 3.15 N ATOM 583 CZ ARG A 62 13.690 -5.039 -6.305 1.00 12.23 C ATOM 584 NH1 ARG A 62 14.448 -4.243 -7.056 1.00 51.52 N1+ ATOM 585 NH2 ARG A 62 12.984 -6.006 -6.886 1.00 31.43 N ATOM 0 H ARG A 62 13.531 0.011 -4.158 1.00 42.22 H new ATOM 0 HA ARG A 62 15.581 -0.398 -2.178 1.00 44.34 H new ATOM 0 HB2 ARG A 62 14.714 -2.567 -1.922 1.00 32.34 H new ATOM 0 HB3 ARG A 62 13.377 -1.441 -2.032 1.00 32.34 H new ATOM 0 HG2 ARG A 62 12.579 -3.162 -3.326 1.00 14.14 H new ATOM 0 HG3 ARG A 62 13.314 -2.158 -4.561 1.00 14.14 H new ATOM 0 HD2 ARG A 62 15.261 -3.600 -4.695 1.00 64.22 H new ATOM 0 HD3 ARG A 62 14.781 -4.490 -3.264 1.00 64.22 H new ATOM 0 HE ARG A 62 12.941 -5.479 -4.490 1.00 3.15 H new ATOM 0 HH11 ARG A 62 14.990 -3.496 -6.621 1.00 51.52 H new ATOM 0 HH12 ARG A 62 14.487 -4.380 -8.066 1.00 51.52 H new ATOM 0 HH21 ARG A 62 12.397 -6.619 -6.320 1.00 31.43 H new ATOM 0 HH22 ARG A 62 13.030 -6.134 -7.897 1.00 31.43 H new ATOM 599 N ALA A 63 16.384 -1.111 -5.215 1.00 73.24 N ATOM 600 CA ALA A 63 17.570 -1.414 -6.002 1.00 2.22 C ATOM 601 C ALA A 63 18.684 -0.444 -5.613 1.00 22.45 C ATOM 602 O ALA A 63 19.780 -0.914 -5.315 1.00 30.03 O ATOM 603 CB ALA A 63 17.277 -1.358 -7.508 1.00 45.41 C ATOM 0 H ALA A 63 15.617 -0.714 -5.757 1.00 73.24 H new ATOM 0 HA ALA A 63 17.890 -2.433 -5.787 1.00 2.22 H new ATOM 0 HB1 ALA A 63 18.185 -1.590 -8.064 1.00 45.41 H new ATOM 0 HB2 ALA A 63 16.504 -2.086 -7.756 1.00 45.41 H new ATOM 0 HB3 ALA A 63 16.933 -0.359 -7.775 1.00 45.41 H new ATOM 609 N GLU A 64 18.398 0.863 -5.565 1.00 33.25 N ATOM 610 CA GLU A 64 19.366 1.885 -5.176 1.00 14.24 C ATOM 611 C GLU A 64 19.888 1.546 -3.777 1.00 72.31 C ATOM 612 O GLU A 64 21.095 1.456 -3.562 1.00 11.15 O ATOM 613 CB GLU A 64 18.728 3.292 -5.233 1.00 12.12 C ATOM 614 CG GLU A 64 19.822 4.382 -5.110 1.00 5.24 C ATOM 615 CD GLU A 64 19.318 5.811 -4.846 1.00 12.22 C ATOM 616 OE1 GLU A 64 18.230 6.178 -5.336 1.00 21.14 O ATOM 617 OE2 GLU A 64 20.037 6.560 -4.136 1.00 32.15 O1- ATOM 0 H GLU A 64 17.479 1.240 -5.798 1.00 33.25 H new ATOM 0 HA GLU A 64 20.204 1.898 -5.873 1.00 14.24 H new ATOM 0 HB2 GLU A 64 18.185 3.415 -6.170 1.00 12.12 H new ATOM 0 HB3 GLU A 64 18.002 3.403 -4.428 1.00 12.12 H new ATOM 0 HG2 GLU A 64 20.499 4.101 -4.303 1.00 5.24 H new ATOM 0 HG3 GLU A 64 20.407 4.388 -6.030 1.00 5.24 H new ATOM 624 N ALA A 65 18.966 1.282 -2.844 1.00 70.34 N ATOM 625 CA ALA A 65 19.293 0.884 -1.485 1.00 64.43 C ATOM 626 C ALA A 65 20.180 -0.371 -1.475 1.00 24.01 C ATOM 627 O ALA A 65 21.201 -0.400 -0.795 1.00 42.54 O ATOM 628 CB ALA A 65 18.003 0.644 -0.695 1.00 43.30 C ATOM 0 H ALA A 65 17.963 1.342 -3.021 1.00 70.34 H new ATOM 0 HA ALA A 65 19.856 1.688 -1.011 1.00 64.43 H new ATOM 0 HB1 ALA A 65 18.250 0.346 0.324 1.00 43.30 H new ATOM 0 HB2 ALA A 65 17.415 1.561 -0.672 1.00 43.30 H new ATOM 0 HB3 ALA A 65 17.425 -0.146 -1.174 1.00 43.30 H new ATOM 634 N ALA A 66 19.788 -1.431 -2.194 1.00 73.11 N ATOM 635 CA ALA A 66 20.486 -2.712 -2.165 1.00 12.34 C ATOM 636 C ALA A 66 21.866 -2.662 -2.828 1.00 4.15 C ATOM 637 O ALA A 66 22.693 -3.525 -2.515 1.00 4.22 O ATOM 638 CB ALA A 66 19.632 -3.799 -2.825 1.00 31.15 C ATOM 0 H ALA A 66 18.976 -1.419 -2.811 1.00 73.11 H new ATOM 0 HA ALA A 66 20.647 -2.951 -1.114 1.00 12.34 H new ATOM 0 HB1 ALA A 66 20.166 -4.749 -2.796 1.00 31.15 H new ATOM 0 HB2 ALA A 66 18.688 -3.896 -2.288 1.00 31.15 H new ATOM 0 HB3 ALA A 66 19.433 -3.526 -3.861 1.00 31.15 H new ATOM 644 N ALA A 67 22.096 -1.709 -3.739 1.00 31.31 N ATOM 645 CA ALA A 67 23.357 -1.496 -4.441 1.00 12.43 C ATOM 646 C ALA A 67 24.317 -0.575 -3.669 1.00 41.40 C ATOM 647 O ALA A 67 25.487 -0.459 -4.052 1.00 14.35 O ATOM 648 CB ALA A 67 23.056 -0.886 -5.818 1.00 74.34 C ATOM 0 H ALA A 67 21.376 -1.041 -4.015 1.00 31.31 H new ATOM 0 HA ALA A 67 23.853 -2.462 -4.539 1.00 12.43 H new ATOM 0 HB1 ALA A 67 23.990 -0.721 -6.355 1.00 74.34 H new ATOM 0 HB2 ALA A 67 22.425 -1.568 -6.388 1.00 74.34 H new ATOM 0 HB3 ALA A 67 22.539 0.065 -5.690 1.00 74.34 H new ATOM 654 N ASP A 68 23.844 0.090 -2.612 1.00 63.43 N ATOM 655 CA ASP A 68 24.614 1.040 -1.816 1.00 54.30 C ATOM 656 C ASP A 68 25.743 0.267 -1.105 1.00 42.11 C ATOM 657 O ASP A 68 25.531 -0.882 -0.691 1.00 63.23 O ATOM 658 CB ASP A 68 23.628 1.708 -0.840 1.00 70.14 C ATOM 659 CG ASP A 68 24.121 3.016 -0.233 1.00 53.13 C ATOM 660 OD1 ASP A 68 24.598 3.909 -0.968 1.00 43.54 O1- ATOM 661 OD2 ASP A 68 23.984 3.194 1.005 1.00 42.40 O ATOM 0 H ASP A 68 22.886 -0.023 -2.279 1.00 63.43 H new ATOM 0 HA ASP A 68 25.087 1.820 -2.412 1.00 54.30 H new ATOM 0 HB2 ASP A 68 22.691 1.897 -1.364 1.00 70.14 H new ATOM 0 HB3 ASP A 68 23.407 1.009 -0.033 1.00 70.14 H new ATOM 666 N PRO A 69 26.948 0.838 -0.923 1.00 34.15 N ATOM 667 CA PRO A 69 28.155 0.039 -0.716 1.00 74.14 C ATOM 668 C PRO A 69 28.133 -0.699 0.627 1.00 65.33 C ATOM 669 O PRO A 69 28.696 -1.792 0.757 1.00 13.51 O ATOM 670 CB PRO A 69 29.333 1.007 -0.843 1.00 53.53 C ATOM 671 CG PRO A 69 28.723 2.360 -0.506 1.00 13.52 C ATOM 672 CD PRO A 69 27.301 2.239 -1.042 1.00 42.31 C ATOM 0 HA PRO A 69 28.235 -0.755 -1.458 1.00 74.14 H new ATOM 0 HB2 PRO A 69 30.140 0.749 -0.157 1.00 53.53 H new ATOM 0 HB3 PRO A 69 29.754 0.996 -1.848 1.00 53.53 H new ATOM 0 HG2 PRO A 69 28.735 2.552 0.567 1.00 13.52 H new ATOM 0 HG3 PRO A 69 29.265 3.177 -0.982 1.00 13.52 H new ATOM 0 HD2 PRO A 69 26.614 2.864 -0.472 1.00 42.31 H new ATOM 0 HD3 PRO A 69 27.245 2.569 -2.079 1.00 42.31 H new ATOM 680 N ALA A 70 27.455 -0.120 1.620 1.00 33.02 N ATOM 681 CA ALA A 70 27.316 -0.689 2.950 1.00 13.31 C ATOM 682 C ALA A 70 26.379 -1.898 2.935 1.00 51.14 C ATOM 683 O ALA A 70 26.582 -2.844 3.703 1.00 30.32 O ATOM 684 CB ALA A 70 26.779 0.393 3.892 1.00 65.11 C ATOM 0 H ALA A 70 26.980 0.776 1.514 1.00 33.02 H new ATOM 0 HA ALA A 70 28.290 -1.034 3.298 1.00 13.31 H new ATOM 0 HB1 ALA A 70 26.669 -0.020 4.895 1.00 65.11 H new ATOM 0 HB2 ALA A 70 27.476 1.231 3.918 1.00 65.11 H new ATOM 0 HB3 ALA A 70 25.809 0.739 3.534 1.00 65.11 H new ATOM 690 N VAL A 71 25.351 -1.867 2.083 1.00 13.51 N ATOM 691 CA VAL A 71 24.354 -2.916 1.975 1.00 41.50 C ATOM 692 C VAL A 71 24.970 -4.088 1.216 1.00 33.13 C ATOM 693 O VAL A 71 24.929 -5.206 1.735 1.00 13.21 O ATOM 694 CB VAL A 71 23.061 -2.375 1.324 1.00 70.04 C ATOM 695 CG1 VAL A 71 21.958 -3.446 1.345 1.00 11.44 C ATOM 696 CG2 VAL A 71 22.527 -1.157 2.095 1.00 41.41 C ATOM 0 H VAL A 71 25.192 -1.092 1.439 1.00 13.51 H new ATOM 0 HA VAL A 71 24.057 -3.272 2.961 1.00 41.50 H new ATOM 0 HB VAL A 71 23.310 -2.097 0.300 1.00 70.04 H new ATOM 0 HG11 VAL A 71 21.055 -3.047 0.883 1.00 11.44 H new ATOM 0 HG12 VAL A 71 22.292 -4.323 0.791 1.00 11.44 H new ATOM 0 HG13 VAL A 71 21.744 -3.727 2.376 1.00 11.44 H new ATOM 0 HG21 VAL A 71 21.617 -0.795 1.617 1.00 41.41 H new ATOM 0 HG22 VAL A 71 22.307 -1.445 3.123 1.00 41.41 H new ATOM 0 HG23 VAL A 71 23.278 -0.367 2.092 1.00 41.41 H new ATOM 706 N VAL A 72 25.584 -3.847 0.045 1.00 74.01 N ATOM 707 CA VAL A 72 26.255 -4.916 -0.699 1.00 62.30 C ATOM 708 C VAL A 72 27.315 -5.579 0.174 1.00 72.03 C ATOM 709 O VAL A 72 27.342 -6.805 0.256 1.00 61.10 O ATOM 710 CB VAL A 72 26.828 -4.458 -2.059 1.00 44.33 C ATOM 711 CG1 VAL A 72 25.722 -3.936 -2.980 1.00 51.20 C ATOM 712 CG2 VAL A 72 27.887 -3.363 -1.970 1.00 14.51 C ATOM 0 H VAL A 72 25.627 -2.930 -0.400 1.00 74.01 H new ATOM 0 HA VAL A 72 25.494 -5.656 -0.949 1.00 62.30 H new ATOM 0 HB VAL A 72 27.299 -5.357 -2.456 1.00 44.33 H new ATOM 0 HG11 VAL A 72 26.157 -3.621 -3.929 1.00 51.20 H new ATOM 0 HG12 VAL A 72 24.994 -4.727 -3.159 1.00 51.20 H new ATOM 0 HG13 VAL A 72 25.227 -3.087 -2.509 1.00 51.20 H new ATOM 0 HG21 VAL A 72 28.230 -3.107 -2.972 1.00 14.51 H new ATOM 0 HG22 VAL A 72 27.458 -2.480 -1.496 1.00 14.51 H new ATOM 0 HG23 VAL A 72 28.730 -3.719 -1.378 1.00 14.51 H new ATOM 722 N ALA A 73 28.144 -4.783 0.859 1.00 73.11 N ATOM 723 CA ALA A 73 29.203 -5.305 1.710 1.00 70.01 C ATOM 724 C ALA A 73 28.649 -6.201 2.803 1.00 13.33 C ATOM 725 O ALA A 73 29.081 -7.347 2.940 1.00 44.24 O ATOM 726 CB ALA A 73 29.977 -4.165 2.354 1.00 4.43 C ATOM 0 H ALA A 73 28.095 -3.764 0.835 1.00 73.11 H new ATOM 0 HA ALA A 73 29.866 -5.893 1.075 1.00 70.01 H new ATOM 0 HB1 ALA A 73 30.765 -4.572 2.987 1.00 4.43 H new ATOM 0 HB2 ALA A 73 30.421 -3.542 1.577 1.00 4.43 H new ATOM 0 HB3 ALA A 73 29.300 -3.562 2.960 1.00 4.43 H new ATOM 732 N ALA A 74 27.703 -5.681 3.591 1.00 74.42 N ATOM 733 CA ALA A 74 27.163 -6.450 4.693 1.00 42.13 C ATOM 734 C ALA A 74 26.506 -7.734 4.183 1.00 22.22 C ATOM 735 O ALA A 74 26.653 -8.765 4.827 1.00 72.13 O ATOM 736 CB ALA A 74 26.204 -5.592 5.510 1.00 41.20 C ATOM 0 H ALA A 74 27.307 -4.747 3.482 1.00 74.42 H new ATOM 0 HA ALA A 74 27.975 -6.752 5.354 1.00 42.13 H new ATOM 0 HB1 ALA A 74 25.804 -6.180 6.336 1.00 41.20 H new ATOM 0 HB2 ALA A 74 26.736 -4.727 5.905 1.00 41.20 H new ATOM 0 HB3 ALA A 74 25.385 -5.255 4.874 1.00 41.20 H new ATOM 742 N LYS A 75 25.838 -7.717 3.023 1.00 30.11 N ATOM 743 CA LYS A 75 25.260 -8.933 2.452 1.00 50.44 C ATOM 744 C LYS A 75 26.355 -9.914 2.031 1.00 25.44 C ATOM 745 O LYS A 75 26.262 -11.097 2.344 1.00 70.12 O ATOM 746 CB LYS A 75 24.316 -8.571 1.293 1.00 10.13 C ATOM 747 CG LYS A 75 23.200 -9.615 1.106 1.00 31.05 C ATOM 748 CD LYS A 75 23.538 -10.794 0.178 1.00 62.01 C ATOM 749 CE LYS A 75 23.150 -10.517 -1.281 1.00 25.22 C ATOM 750 NZ LYS A 75 23.998 -9.497 -1.931 1.00 62.31 N1+ ATOM 0 H LYS A 75 25.686 -6.876 2.465 1.00 30.11 H new ATOM 0 HA LYS A 75 24.667 -9.440 3.213 1.00 50.44 H new ATOM 0 HB2 LYS A 75 23.870 -7.594 1.481 1.00 10.13 H new ATOM 0 HB3 LYS A 75 24.891 -8.487 0.371 1.00 10.13 H new ATOM 0 HG2 LYS A 75 22.932 -10.012 2.085 1.00 31.05 H new ATOM 0 HG3 LYS A 75 22.317 -9.110 0.714 1.00 31.05 H new ATOM 0 HD2 LYS A 75 24.606 -11.003 0.234 1.00 62.01 H new ATOM 0 HD3 LYS A 75 23.020 -11.688 0.526 1.00 62.01 H new ATOM 0 HE2 LYS A 75 23.213 -11.446 -1.848 1.00 25.22 H new ATOM 0 HE3 LYS A 75 22.111 -10.191 -1.317 1.00 25.22 H new ATOM 0 HZ1 LYS A 75 23.786 -9.467 -2.949 1.00 62.31 H new ATOM 0 HZ2 LYS A 75 23.806 -8.566 -1.509 1.00 62.31 H new ATOM 0 HZ3 LYS A 75 25.000 -9.739 -1.793 1.00 62.31 H new ATOM 764 N ALA A 76 27.380 -9.444 1.318 1.00 30.31 N ATOM 765 CA ALA A 76 28.481 -10.268 0.828 1.00 43.51 C ATOM 766 C ALA A 76 29.209 -10.957 1.983 1.00 33.42 C ATOM 767 O ALA A 76 29.606 -12.118 1.863 1.00 42.31 O ATOM 768 CB ALA A 76 29.455 -9.389 0.035 1.00 72.44 C ATOM 0 H ALA A 76 27.468 -8.461 1.061 1.00 30.31 H new ATOM 0 HA ALA A 76 28.077 -11.045 0.179 1.00 43.51 H new ATOM 0 HB1 ALA A 76 30.279 -10.000 -0.333 1.00 72.44 H new ATOM 0 HB2 ALA A 76 28.933 -8.937 -0.809 1.00 72.44 H new ATOM 0 HB3 ALA A 76 29.846 -8.604 0.682 1.00 72.44 H new ATOM 774 N ALA A 77 29.395 -10.246 3.098 1.00 51.22 N ATOM 775 CA ALA A 77 29.952 -10.793 4.321 1.00 74.24 C ATOM 776 C ALA A 77 28.970 -11.776 4.970 1.00 51.13 C ATOM 777 O ALA A 77 29.352 -12.906 5.262 1.00 21.45 O ATOM 778 CB ALA A 77 30.339 -9.644 5.256 1.00 12.53 C ATOM 0 H ALA A 77 29.156 -9.257 3.169 1.00 51.22 H new ATOM 0 HA ALA A 77 30.854 -11.362 4.098 1.00 74.24 H new ATOM 0 HB1 ALA A 77 30.758 -10.050 6.177 1.00 12.53 H new ATOM 0 HB2 ALA A 77 31.080 -9.011 4.768 1.00 12.53 H new ATOM 0 HB3 ALA A 77 29.454 -9.052 5.490 1.00 12.53 H new ATOM 784 N LEU A 78 27.713 -11.372 5.181 1.00 5.22 N ATOM 785 CA LEU A 78 26.664 -12.172 5.815 1.00 72.04 C ATOM 786 C LEU A 78 26.544 -13.550 5.174 1.00 13.21 C ATOM 787 O LEU A 78 26.435 -14.533 5.896 1.00 63.44 O ATOM 788 CB LEU A 78 25.330 -11.412 5.746 1.00 21.21 C ATOM 789 CG LEU A 78 24.088 -12.181 6.235 1.00 31.12 C ATOM 790 CD1 LEU A 78 24.150 -12.536 7.725 1.00 43.32 C ATOM 791 CD2 LEU A 78 22.859 -11.299 5.993 1.00 4.51 C ATOM 0 H LEU A 78 27.388 -10.445 4.904 1.00 5.22 H new ATOM 0 HA LEU A 78 26.931 -12.331 6.860 1.00 72.04 H new ATOM 0 HB2 LEU A 78 25.423 -10.500 6.336 1.00 21.21 H new ATOM 0 HB3 LEU A 78 25.161 -11.108 4.713 1.00 21.21 H new ATOM 0 HG LEU A 78 24.039 -13.119 5.683 1.00 31.12 H new ATOM 0 HD11 LEU A 78 23.247 -13.076 8.008 1.00 43.32 H new ATOM 0 HD12 LEU A 78 25.022 -13.162 7.914 1.00 43.32 H new ATOM 0 HD13 LEU A 78 24.226 -11.622 8.314 1.00 43.32 H new ATOM 0 HD21 LEU A 78 21.964 -11.821 6.331 1.00 4.51 H new ATOM 0 HD22 LEU A 78 22.966 -10.366 6.547 1.00 4.51 H new ATOM 0 HD23 LEU A 78 22.771 -11.081 4.929 1.00 4.51 H new ATOM 803 N ASP A 79 26.652 -13.639 3.848 1.00 45.44 N ATOM 804 CA ASP A 79 26.516 -14.878 3.075 1.00 74.44 C ATOM 805 C ASP A 79 27.572 -15.921 3.455 1.00 62.02 C ATOM 806 O ASP A 79 27.399 -17.108 3.169 1.00 2.42 O ATOM 807 CB ASP A 79 26.632 -14.560 1.570 1.00 32.11 C ATOM 808 CG ASP A 79 25.309 -14.599 0.808 1.00 72.23 C ATOM 809 OD1 ASP A 79 24.227 -14.348 1.388 1.00 34.33 O1- ATOM 810 OD2 ASP A 79 25.336 -14.865 -0.416 1.00 11.25 O ATOM 0 H ASP A 79 26.843 -12.826 3.262 1.00 45.44 H new ATOM 0 HA ASP A 79 25.538 -15.300 3.304 1.00 74.44 H new ATOM 0 HB2 ASP A 79 27.074 -13.570 1.454 1.00 32.11 H new ATOM 0 HB3 ASP A 79 27.320 -15.272 1.114 1.00 32.11 H new ATOM 815 N ALA A 80 28.653 -15.495 4.109 1.00 71.14 N ATOM 816 CA ALA A 80 29.772 -16.312 4.551 1.00 13.55 C ATOM 817 C ALA A 80 29.908 -16.328 6.083 1.00 5.44 C ATOM 818 O ALA A 80 30.689 -17.111 6.631 1.00 5.45 O ATOM 819 CB ALA A 80 31.026 -15.741 3.894 1.00 12.42 C ATOM 0 H ALA A 80 28.773 -14.513 4.356 1.00 71.14 H new ATOM 0 HA ALA A 80 29.614 -17.350 4.257 1.00 13.55 H new ATOM 0 HB1 ALA A 80 31.894 -16.325 4.198 1.00 12.42 H new ATOM 0 HB2 ALA A 80 30.921 -15.785 2.810 1.00 12.42 H new ATOM 0 HB3 ALA A 80 31.159 -14.705 4.204 1.00 12.42 H new ATOM 825 N VAL A 81 29.143 -15.496 6.790 1.00 24.44 N ATOM 826 CA VAL A 81 29.155 -15.321 8.245 1.00 73.33 C ATOM 827 C VAL A 81 27.833 -15.855 8.848 1.00 74.43 C ATOM 828 O VAL A 81 27.584 -15.747 10.047 1.00 53.42 O ATOM 829 CB VAL A 81 29.512 -13.843 8.538 1.00 22.43 C ATOM 830 CG1 VAL A 81 29.534 -13.457 10.020 1.00 54.30 C ATOM 831 CG2 VAL A 81 30.908 -13.463 7.996 1.00 43.42 C ATOM 0 H VAL A 81 28.458 -14.890 6.338 1.00 24.44 H new ATOM 0 HA VAL A 81 29.920 -15.914 8.746 1.00 73.33 H new ATOM 0 HB VAL A 81 28.706 -13.308 8.037 1.00 22.43 H new ATOM 0 HG11 VAL A 81 29.794 -12.403 10.118 1.00 54.30 H new ATOM 0 HG12 VAL A 81 28.550 -13.630 10.456 1.00 54.30 H new ATOM 0 HG13 VAL A 81 30.274 -14.063 10.543 1.00 54.30 H new ATOM 0 HG21 VAL A 81 31.115 -12.418 8.225 1.00 43.42 H new ATOM 0 HG22 VAL A 81 31.664 -14.093 8.464 1.00 43.42 H new ATOM 0 HG23 VAL A 81 30.931 -13.610 6.916 1.00 43.42 H new ATOM 841 N GLU A 82 27.004 -16.470 8.010 1.00 25.03 N ATOM 842 CA GLU A 82 25.765 -17.186 8.279 1.00 52.44 C ATOM 843 C GLU A 82 25.953 -18.390 9.221 1.00 63.03 C ATOM 844 O GLU A 82 26.979 -18.520 9.889 1.00 62.40 O ATOM 845 CB GLU A 82 25.112 -17.530 6.936 1.00 43.14 C ATOM 846 CG GLU A 82 25.893 -18.562 6.114 1.00 72.22 C ATOM 847 CD GLU A 82 25.188 -19.914 6.070 1.00 44.22 C ATOM 848 OE1 GLU A 82 24.047 -19.975 5.559 1.00 11.52 O1- ATOM 849 OE2 GLU A 82 25.769 -20.918 6.537 1.00 34.45 O ATOM 0 H GLU A 82 27.210 -16.478 7.011 1.00 25.03 H new ATOM 0 HA GLU A 82 25.084 -16.545 8.839 1.00 52.44 H new ATOM 0 HB2 GLU A 82 24.107 -17.910 7.118 1.00 43.14 H new ATOM 0 HB3 GLU A 82 25.006 -16.617 6.350 1.00 43.14 H new ATOM 0 HG2 GLU A 82 26.026 -18.190 5.098 1.00 72.22 H new ATOM 0 HG3 GLU A 82 26.888 -18.686 6.541 1.00 72.22 H new ATOM 856 N GLY A 83 24.919 -19.222 9.378 1.00 41.34 N ATOM 857 CA GLY A 83 24.916 -20.323 10.334 1.00 53.24 C ATOM 858 C GLY A 83 24.685 -19.850 11.770 1.00 74.02 C ATOM 859 O GLY A 83 24.506 -20.674 12.668 1.00 61.20 O ATOM 0 H GLY A 83 24.056 -19.146 8.839 1.00 41.34 H new ATOM 0 HA2 GLY A 83 24.138 -21.036 10.060 1.00 53.24 H new ATOM 0 HA3 GLY A 83 25.867 -20.852 10.278 1.00 53.24 H new ATOM 863 N GLY A 84 24.654 -18.532 12.005 1.00 21.04 N ATOM 864 CA GLY A 84 24.694 -17.961 13.339 1.00 4.25 C ATOM 865 C GLY A 84 26.126 -17.912 13.867 1.00 61.41 C ATOM 866 O GLY A 84 26.309 -18.080 15.075 1.00 30.44 O ATOM 0 H GLY A 84 24.600 -17.834 11.263 1.00 21.04 H new ATOM 0 HA2 GLY A 84 24.274 -16.955 13.321 1.00 4.25 H new ATOM 0 HA3 GLY A 84 24.074 -18.554 14.012 1.00 4.25 H new ATOM 870 N SER A 85 27.129 -17.708 12.998 1.00 62.41 N ATOM 871 CA SER A 85 28.530 -17.530 13.378 1.00 74.11 C ATOM 872 C SER A 85 28.722 -16.382 14.389 1.00 4.11 C ATOM 873 O SER A 85 27.788 -15.632 14.673 1.00 51.54 O ATOM 874 CB SER A 85 29.349 -17.285 12.101 1.00 73.22 C ATOM 875 OG SER A 85 30.584 -17.962 12.172 1.00 72.32 O ATOM 0 H SER A 85 26.980 -17.662 11.990 1.00 62.41 H new ATOM 0 HA SER A 85 28.877 -18.433 13.880 1.00 74.11 H new ATOM 0 HB2 SER A 85 28.789 -17.627 11.231 1.00 73.22 H new ATOM 0 HB3 SER A 85 29.520 -16.216 11.970 1.00 73.22 H new ATOM 0 HG SER A 85 31.094 -17.799 11.351 1.00 72.32 H new ATOM 881 N HIS A 86 29.933 -16.207 14.931 1.00 43.44 N ATOM 882 CA HIS A 86 30.200 -15.168 15.935 1.00 61.43 C ATOM 883 C HIS A 86 29.847 -13.771 15.420 1.00 3.31 C ATOM 884 O HIS A 86 29.064 -13.059 16.047 1.00 70.21 O ATOM 885 CB HIS A 86 31.650 -15.236 16.442 1.00 51.32 C ATOM 886 CG HIS A 86 31.765 -16.058 17.698 1.00 52.11 C ATOM 887 ND1 HIS A 86 31.086 -15.811 18.871 1.00 64.31 N ATOM 888 CD2 HIS A 86 32.500 -17.196 17.873 1.00 43.41 C ATOM 889 CE1 HIS A 86 31.363 -16.807 19.724 1.00 62.20 C ATOM 890 NE2 HIS A 86 32.242 -17.661 19.167 1.00 1.55 N ATOM 0 H HIS A 86 30.747 -16.773 14.691 1.00 43.44 H new ATOM 0 HA HIS A 86 29.547 -15.367 16.785 1.00 61.43 H new ATOM 0 HB2 HIS A 86 32.286 -15.665 15.668 1.00 51.32 H new ATOM 0 HB3 HIS A 86 32.016 -14.227 16.633 1.00 51.32 H new ATOM 0 HD2 HIS A 86 33.158 -17.652 17.148 1.00 43.41 H new ATOM 0 HE1 HIS A 86 30.943 -16.909 20.713 1.00 62.20 H new ATOM 0 HE2 HIS A 86 32.644 -18.490 19.605 1.00 1.55 H new ATOM 898 N ASN A 87 30.370 -13.372 14.259 1.00 32.45 N ATOM 899 CA ASN A 87 30.032 -12.070 13.682 1.00 13.43 C ATOM 900 C ASN A 87 28.603 -12.012 13.121 1.00 25.11 C ATOM 901 O ASN A 87 28.251 -10.973 12.570 1.00 34.03 O ATOM 902 CB ASN A 87 31.069 -11.633 12.622 1.00 71.01 C ATOM 903 CG ASN A 87 31.945 -10.499 13.134 1.00 4.23 C ATOM 904 OD1 ASN A 87 31.753 -9.335 12.791 1.00 54.20 O ATOM 905 ND2 ASN A 87 32.927 -10.807 13.962 1.00 25.33 N ATOM 0 H ASN A 87 31.023 -13.926 13.705 1.00 32.45 H new ATOM 0 HA ASN A 87 30.068 -11.356 14.505 1.00 13.43 H new ATOM 0 HB2 ASN A 87 31.694 -12.484 12.351 1.00 71.01 H new ATOM 0 HB3 ASN A 87 30.553 -11.315 11.716 1.00 71.01 H new ATOM 0 HD21 ASN A 87 33.537 -10.074 14.325 1.00 25.33 H new ATOM 0 HD22 ASN A 87 33.075 -11.777 14.239 1.00 25.33 H new ATOM 912 N TYR A 88 27.776 -13.069 13.223 1.00 11.35 N ATOM 913 CA TYR A 88 26.443 -13.092 12.617 1.00 72.23 C ATOM 914 C TYR A 88 25.621 -11.908 13.089 1.00 2.15 C ATOM 915 O TYR A 88 25.194 -11.135 12.244 1.00 73.24 O ATOM 916 CB TYR A 88 25.678 -14.395 12.872 1.00 51.43 C ATOM 917 CG TYR A 88 24.350 -14.472 12.133 1.00 52.41 C ATOM 918 CD1 TYR A 88 24.337 -14.924 10.805 1.00 3.52 C ATOM 919 CD2 TYR A 88 23.142 -14.079 12.744 1.00 73.32 C ATOM 920 CE1 TYR A 88 23.134 -15.004 10.081 1.00 21.14 C ATOM 921 CE2 TYR A 88 21.932 -14.137 12.025 1.00 33.03 C ATOM 922 CZ TYR A 88 21.925 -14.607 10.689 1.00 53.40 C ATOM 923 OH TYR A 88 20.761 -14.682 9.985 1.00 71.40 O ATOM 0 H TYR A 88 28.016 -13.923 13.726 1.00 11.35 H new ATOM 0 HA TYR A 88 26.601 -13.027 11.541 1.00 72.23 H new ATOM 0 HB2 TYR A 88 26.301 -15.238 12.573 1.00 51.43 H new ATOM 0 HB3 TYR A 88 25.496 -14.497 13.942 1.00 51.43 H new ATOM 0 HD1 TYR A 88 25.264 -15.215 10.332 1.00 3.52 H new ATOM 0 HD2 TYR A 88 23.144 -13.732 13.767 1.00 73.32 H new ATOM 0 HE1 TYR A 88 23.136 -15.368 9.064 1.00 21.14 H new ATOM 0 HE2 TYR A 88 21.010 -13.823 12.492 1.00 33.03 H new ATOM 0 HH TYR A 88 20.019 -14.373 10.546 1.00 71.40 H new ATOM 933 N GLY A 89 25.417 -11.733 14.399 1.00 54.34 N ATOM 934 CA GLY A 89 24.593 -10.636 14.898 1.00 24.03 C ATOM 935 C GLY A 89 25.129 -9.278 14.449 1.00 32.22 C ATOM 936 O GLY A 89 24.351 -8.370 14.164 1.00 31.04 O ATOM 0 H GLY A 89 25.809 -12.333 15.125 1.00 54.34 H new ATOM 0 HA2 GLY A 89 23.570 -10.759 14.543 1.00 24.03 H new ATOM 0 HA3 GLY A 89 24.559 -10.672 15.987 1.00 24.03 H new ATOM 940 N GLU A 90 26.450 -9.140 14.344 1.00 4.54 N ATOM 941 CA GLU A 90 27.133 -7.915 13.956 1.00 13.35 C ATOM 942 C GLU A 90 26.730 -7.577 12.520 1.00 12.54 C ATOM 943 O GLU A 90 26.165 -6.506 12.277 1.00 71.10 O ATOM 944 CB GLU A 90 28.660 -8.061 14.109 1.00 30.11 C ATOM 945 CG GLU A 90 29.112 -8.600 15.479 1.00 12.25 C ATOM 946 CD GLU A 90 29.191 -7.557 16.598 1.00 50.53 C ATOM 947 OE1 GLU A 90 29.735 -6.452 16.374 1.00 53.33 O ATOM 948 OE2 GLU A 90 28.802 -7.879 17.747 1.00 3.21 O1- ATOM 0 H GLU A 90 27.094 -9.908 14.534 1.00 4.54 H new ATOM 0 HA GLU A 90 26.838 -7.096 14.612 1.00 13.35 H new ATOM 0 HB2 GLU A 90 29.029 -8.728 13.330 1.00 30.11 H new ATOM 0 HB3 GLU A 90 29.124 -7.089 13.943 1.00 30.11 H new ATOM 0 HG2 GLU A 90 28.424 -9.387 15.786 1.00 12.25 H new ATOM 0 HG3 GLU A 90 30.093 -9.061 15.364 1.00 12.25 H new ATOM 955 N VAL A 91 26.980 -8.501 11.587 1.00 34.12 N ATOM 956 CA VAL A 91 26.799 -8.295 10.157 1.00 53.31 C ATOM 957 C VAL A 91 25.328 -8.364 9.752 1.00 64.31 C ATOM 958 O VAL A 91 24.902 -7.591 8.903 1.00 24.02 O ATOM 959 CB VAL A 91 27.685 -9.283 9.376 1.00 34.11 C ATOM 960 CG1 VAL A 91 27.182 -10.727 9.352 1.00 71.11 C ATOM 961 CG2 VAL A 91 27.881 -8.813 7.933 1.00 12.42 C ATOM 0 H VAL A 91 27.322 -9.434 11.817 1.00 34.12 H new ATOM 0 HA VAL A 91 27.120 -7.285 9.901 1.00 53.31 H new ATOM 0 HB VAL A 91 28.627 -9.289 9.924 1.00 34.11 H new ATOM 0 HG11 VAL A 91 27.874 -11.344 8.778 1.00 71.11 H new ATOM 0 HG12 VAL A 91 27.117 -11.107 10.372 1.00 71.11 H new ATOM 0 HG13 VAL A 91 26.196 -10.761 8.889 1.00 71.11 H new ATOM 0 HG21 VAL A 91 28.510 -9.526 7.400 1.00 12.42 H new ATOM 0 HG22 VAL A 91 26.912 -8.743 7.438 1.00 12.42 H new ATOM 0 HG23 VAL A 91 28.361 -7.834 7.931 1.00 12.42 H new ATOM 971 N LYS A 92 24.531 -9.238 10.370 1.00 52.54 N ATOM 972 CA LYS A 92 23.083 -9.326 10.184 1.00 3.35 C ATOM 973 C LYS A 92 22.472 -7.982 10.531 1.00 73.04 C ATOM 974 O LYS A 92 21.743 -7.403 9.721 1.00 72.30 O ATOM 975 CB LYS A 92 22.518 -10.463 11.058 1.00 2.21 C ATOM 976 CG LYS A 92 20.989 -10.572 11.119 1.00 53.50 C ATOM 977 CD LYS A 92 20.302 -10.606 9.753 1.00 45.32 C ATOM 978 CE LYS A 92 18.943 -11.289 9.924 1.00 71.40 C ATOM 979 NZ LYS A 92 18.021 -11.010 8.810 1.00 14.52 N1+ ATOM 0 H LYS A 92 24.888 -9.925 11.034 1.00 52.54 H new ATOM 0 HA LYS A 92 22.836 -9.560 9.149 1.00 3.35 H new ATOM 0 HB2 LYS A 92 22.915 -11.409 10.689 1.00 2.21 H new ATOM 0 HB3 LYS A 92 22.893 -10.334 12.073 1.00 2.21 H new ATOM 0 HG2 LYS A 92 20.723 -11.475 11.668 1.00 53.50 H new ATOM 0 HG3 LYS A 92 20.599 -9.727 11.687 1.00 53.50 H new ATOM 0 HD2 LYS A 92 20.174 -9.595 9.365 1.00 45.32 H new ATOM 0 HD3 LYS A 92 20.913 -11.149 9.032 1.00 45.32 H new ATOM 0 HE2 LYS A 92 19.090 -12.366 10.007 1.00 71.40 H new ATOM 0 HE3 LYS A 92 18.489 -10.957 10.858 1.00 71.40 H new ATOM 0 HZ1 LYS A 92 17.388 -11.824 8.671 1.00 14.52 H new ATOM 0 HZ2 LYS A 92 17.455 -10.166 9.031 1.00 14.52 H new ATOM 0 HZ3 LYS A 92 18.567 -10.843 7.941 1.00 14.52 H new ATOM 993 N ALA A 93 22.785 -7.471 11.723 1.00 31.11 N ATOM 994 CA ALA A 93 22.267 -6.189 12.146 1.00 25.02 C ATOM 995 C ALA A 93 22.800 -5.062 11.266 1.00 54.34 C ATOM 996 O ALA A 93 22.068 -4.101 11.043 1.00 22.34 O ATOM 997 CB ALA A 93 22.674 -5.935 13.589 1.00 31.03 C ATOM 0 H ALA A 93 23.392 -7.930 12.402 1.00 31.11 H new ATOM 0 HA ALA A 93 21.181 -6.210 12.057 1.00 25.02 H new ATOM 0 HB1 ALA A 93 22.285 -4.969 13.912 1.00 31.03 H new ATOM 0 HB2 ALA A 93 22.267 -6.721 14.225 1.00 31.03 H new ATOM 0 HB3 ALA A 93 23.761 -5.933 13.665 1.00 31.03 H new ATOM 1003 N ALA A 94 24.055 -5.130 10.805 1.00 2.21 N ATOM 1004 CA ALA A 94 24.626 -4.144 9.894 1.00 54.20 C ATOM 1005 C ALA A 94 23.866 -4.133 8.569 1.00 33.21 C ATOM 1006 O ALA A 94 23.456 -3.061 8.128 1.00 1.13 O ATOM 1007 CB ALA A 94 26.121 -4.395 9.674 1.00 12.35 C ATOM 0 H ALA A 94 24.702 -5.877 11.058 1.00 2.21 H new ATOM 0 HA ALA A 94 24.523 -3.160 10.351 1.00 54.20 H new ATOM 0 HB1 ALA A 94 26.519 -3.645 8.991 1.00 12.35 H new ATOM 0 HB2 ALA A 94 26.645 -4.332 10.628 1.00 12.35 H new ATOM 0 HB3 ALA A 94 26.264 -5.387 9.247 1.00 12.35 H new ATOM 1013 N TYR A 95 23.653 -5.306 7.971 1.00 2.21 N ATOM 1014 CA TYR A 95 22.943 -5.490 6.717 1.00 70.32 C ATOM 1015 C TYR A 95 21.551 -4.901 6.836 1.00 14.13 C ATOM 1016 O TYR A 95 21.204 -4.002 6.075 1.00 53.30 O ATOM 1017 CB TYR A 95 22.885 -6.981 6.335 1.00 54.20 C ATOM 1018 CG TYR A 95 22.002 -7.242 5.131 1.00 52.24 C ATOM 1019 CD1 TYR A 95 22.353 -6.688 3.886 1.00 53.13 C ATOM 1020 CD2 TYR A 95 20.794 -7.958 5.269 1.00 33.04 C ATOM 1021 CE1 TYR A 95 21.500 -6.830 2.782 1.00 30.41 C ATOM 1022 CE2 TYR A 95 19.947 -8.121 4.156 1.00 24.04 C ATOM 1023 CZ TYR A 95 20.294 -7.549 2.908 1.00 71.12 C ATOM 1024 OH TYR A 95 19.477 -7.663 1.825 1.00 11.52 O ATOM 0 H TYR A 95 23.986 -6.185 8.367 1.00 2.21 H new ATOM 0 HA TYR A 95 23.478 -4.971 5.922 1.00 70.32 H new ATOM 0 HB2 TYR A 95 23.893 -7.338 6.125 1.00 54.20 H new ATOM 0 HB3 TYR A 95 22.514 -7.555 7.184 1.00 54.20 H new ATOM 0 HD1 TYR A 95 23.284 -6.151 3.780 1.00 53.13 H new ATOM 0 HD2 TYR A 95 20.520 -8.380 6.225 1.00 33.04 H new ATOM 0 HE1 TYR A 95 21.767 -6.388 1.834 1.00 30.41 H new ATOM 0 HE2 TYR A 95 19.030 -8.684 4.254 1.00 24.04 H new ATOM 0 HH TYR A 95 18.923 -6.858 1.747 1.00 11.52 H new ATOM 1034 N GLU A 96 20.756 -5.384 7.796 1.00 1.35 N ATOM 1035 CA GLU A 96 19.397 -4.901 7.956 1.00 54.13 C ATOM 1036 C GLU A 96 19.404 -3.409 8.260 1.00 53.30 C ATOM 1037 O GLU A 96 18.612 -2.692 7.653 1.00 13.22 O ATOM 1038 CB GLU A 96 18.628 -5.700 9.015 1.00 24.15 C ATOM 1039 CG GLU A 96 18.220 -7.077 8.472 1.00 54.32 C ATOM 1040 CD GLU A 96 17.022 -7.641 9.233 1.00 12.44 C ATOM 1041 OE1 GLU A 96 15.878 -7.178 8.999 1.00 44.22 O ATOM 1042 OE2 GLU A 96 17.205 -8.609 10.007 1.00 3.14 O1- ATOM 0 H GLU A 96 21.034 -6.102 8.464 1.00 1.35 H new ATOM 0 HA GLU A 96 18.867 -5.053 7.016 1.00 54.13 H new ATOM 0 HB2 GLU A 96 19.247 -5.824 9.904 1.00 24.15 H new ATOM 0 HB3 GLU A 96 17.740 -5.147 9.320 1.00 24.15 H new ATOM 0 HG2 GLU A 96 17.975 -6.995 7.413 1.00 54.32 H new ATOM 0 HG3 GLU A 96 19.061 -7.766 8.552 1.00 54.32 H new ATOM 1049 N ALA A 97 20.309 -2.931 9.125 1.00 44.10 N ATOM 1050 CA ALA A 97 20.409 -1.522 9.454 1.00 33.23 C ATOM 1051 C ALA A 97 20.593 -0.694 8.192 1.00 72.02 C ATOM 1052 O ALA A 97 19.755 0.163 7.918 1.00 73.31 O ATOM 1053 CB ALA A 97 21.466 -1.194 10.513 1.00 3.33 C ATOM 0 H ALA A 97 20.987 -3.518 9.610 1.00 44.10 H new ATOM 0 HA ALA A 97 19.462 -1.250 9.920 1.00 33.23 H new ATOM 0 HB1 ALA A 97 21.474 -0.120 10.699 1.00 3.33 H new ATOM 0 HB2 ALA A 97 21.230 -1.721 11.438 1.00 3.33 H new ATOM 0 HB3 ALA A 97 22.447 -1.508 10.157 1.00 3.33 H new ATOM 1059 N ALA A 98 21.646 -0.965 7.421 1.00 50.34 N ATOM 1060 CA ALA A 98 21.951 -0.241 6.199 1.00 12.22 C ATOM 1061 C ALA A 98 20.809 -0.379 5.186 1.00 30.45 C ATOM 1062 O ALA A 98 20.506 0.578 4.481 1.00 70.13 O ATOM 1063 CB ALA A 98 23.283 -0.732 5.620 1.00 1.32 C ATOM 0 H ALA A 98 22.316 -1.704 7.635 1.00 50.34 H new ATOM 0 HA ALA A 98 22.052 0.820 6.429 1.00 12.22 H new ATOM 0 HB1 ALA A 98 23.505 -0.185 4.704 1.00 1.32 H new ATOM 0 HB2 ALA A 98 24.079 -0.564 6.345 1.00 1.32 H new ATOM 0 HB3 ALA A 98 23.213 -1.797 5.399 1.00 1.32 H new ATOM 1069 N PHE A 99 20.143 -1.539 5.125 1.00 10.44 N ATOM 1070 CA PHE A 99 19.065 -1.796 4.179 1.00 42.33 C ATOM 1071 C PHE A 99 17.902 -0.842 4.449 1.00 52.44 C ATOM 1072 O PHE A 99 17.502 -0.095 3.556 1.00 32.44 O ATOM 1073 CB PHE A 99 18.633 -3.270 4.261 1.00 10.22 C ATOM 1074 CG PHE A 99 17.631 -3.726 3.214 1.00 42.31 C ATOM 1075 CD1 PHE A 99 16.289 -3.292 3.251 1.00 24.03 C ATOM 1076 CD2 PHE A 99 18.037 -4.630 2.214 1.00 74.11 C ATOM 1077 CE1 PHE A 99 15.366 -3.767 2.303 1.00 30.05 C ATOM 1078 CE2 PHE A 99 17.112 -5.112 1.273 1.00 34.24 C ATOM 1079 CZ PHE A 99 15.776 -4.681 1.317 1.00 63.31 C ATOM 0 H PHE A 99 20.344 -2.328 5.739 1.00 10.44 H new ATOM 0 HA PHE A 99 19.414 -1.614 3.163 1.00 42.33 H new ATOM 0 HB2 PHE A 99 19.523 -3.894 4.181 1.00 10.22 H new ATOM 0 HB3 PHE A 99 18.206 -3.449 5.248 1.00 10.22 H new ATOM 0 HD1 PHE A 99 15.970 -2.593 4.010 1.00 24.03 H new ATOM 0 HD2 PHE A 99 19.066 -4.955 2.170 1.00 74.11 H new ATOM 0 HE1 PHE A 99 14.341 -3.429 2.332 1.00 30.05 H new ATOM 0 HE2 PHE A 99 17.428 -5.814 0.516 1.00 34.24 H new ATOM 0 HZ PHE A 99 15.064 -5.051 0.594 1.00 63.31 H new ATOM 1089 N ASN A 100 17.326 -0.864 5.661 1.00 74.40 N ATOM 1090 CA ASN A 100 16.186 -0.008 5.964 1.00 1.25 C ATOM 1091 C ASN A 100 16.631 1.444 5.983 1.00 3.55 C ATOM 1092 O ASN A 100 15.844 2.325 5.650 1.00 54.52 O ATOM 1093 CB ASN A 100 15.536 -0.306 7.316 1.00 14.31 C ATOM 1094 CG ASN A 100 15.510 -1.766 7.724 1.00 25.43 C ATOM 1095 OD1 ASN A 100 14.941 -2.621 7.040 1.00 52.20 O ATOM 1096 ND2 ASN A 100 16.118 -2.080 8.855 1.00 65.20 N ATOM 0 H ASN A 100 17.631 -1.458 6.432 1.00 74.40 H new ATOM 0 HA ASN A 100 15.450 -0.205 5.185 1.00 1.25 H new ATOM 0 HB2 ASN A 100 16.064 0.258 8.085 1.00 14.31 H new ATOM 0 HB3 ASN A 100 14.511 0.065 7.296 1.00 14.31 H new ATOM 0 HD21 ASN A 100 16.124 -3.047 9.180 1.00 65.20 H new ATOM 0 HD22 ASN A 100 16.582 -1.355 9.403 1.00 65.20 H new ATOM 1103 N ASN A 101 17.870 1.710 6.414 1.00 44.14 N ATOM 1104 CA ASN A 101 18.447 3.040 6.413 1.00 11.14 C ATOM 1105 C ASN A 101 18.353 3.597 4.996 1.00 30.45 C ATOM 1106 O ASN A 101 17.732 4.637 4.803 1.00 32.33 O ATOM 1107 CB ASN A 101 19.903 3.033 6.910 1.00 71.42 C ATOM 1108 CG ASN A 101 20.643 4.298 6.506 1.00 25.43 C ATOM 1109 OD1 ASN A 101 20.617 5.293 7.221 1.00 30.45 O ATOM 1110 ND2 ASN A 101 21.311 4.292 5.368 1.00 10.23 N ATOM 0 H ASN A 101 18.499 0.993 6.775 1.00 44.14 H new ATOM 0 HA ASN A 101 17.892 3.675 7.103 1.00 11.14 H new ATOM 0 HB2 ASN A 101 19.916 2.935 7.996 1.00 71.42 H new ATOM 0 HB3 ASN A 101 20.421 2.164 6.505 1.00 71.42 H new ATOM 0 HD21 ASN A 101 21.818 5.125 5.070 1.00 10.23 H new ATOM 0 HD22 ASN A 101 21.321 3.454 4.787 1.00 10.23 H new ATOM 1117 N ALA A 102 18.947 2.891 4.028 1.00 70.33 N ATOM 1118 CA ALA A 102 19.092 3.334 2.657 1.00 70.40 C ATOM 1119 C ALA A 102 17.734 3.381 1.967 1.00 65.44 C ATOM 1120 O ALA A 102 17.427 4.385 1.333 1.00 64.20 O ATOM 1121 CB ALA A 102 20.079 2.431 1.913 1.00 62.40 C ATOM 0 H ALA A 102 19.349 1.968 4.193 1.00 70.33 H new ATOM 0 HA ALA A 102 19.497 4.346 2.648 1.00 70.40 H new ATOM 0 HB1 ALA A 102 20.180 2.773 0.883 1.00 62.40 H new ATOM 0 HB2 ALA A 102 21.051 2.470 2.406 1.00 62.40 H new ATOM 0 HB3 ALA A 102 19.710 1.405 1.920 1.00 62.40 H new ATOM 1127 N PHE A 103 16.894 2.348 2.116 1.00 4.55 N ATOM 1128 CA PHE A 103 15.564 2.354 1.514 1.00 23.23 C ATOM 1129 C PHE A 103 14.774 3.557 2.010 1.00 24.43 C ATOM 1130 O PHE A 103 14.270 4.335 1.203 1.00 14.13 O ATOM 1131 CB PHE A 103 14.809 1.052 1.803 1.00 14.23 C ATOM 1132 CG PHE A 103 13.409 1.031 1.208 1.00 21.22 C ATOM 1133 CD1 PHE A 103 13.232 0.760 -0.161 1.00 64.01 C ATOM 1134 CD2 PHE A 103 12.282 1.292 2.010 1.00 3.43 C ATOM 1135 CE1 PHE A 103 11.941 0.692 -0.715 1.00 2.12 C ATOM 1136 CE2 PHE A 103 10.988 1.223 1.457 1.00 71.32 C ATOM 1137 CZ PHE A 103 10.818 0.910 0.097 1.00 64.42 C ATOM 0 H PHE A 103 17.115 1.505 2.646 1.00 4.55 H new ATOM 0 HA PHE A 103 15.681 2.428 0.433 1.00 23.23 H new ATOM 0 HB2 PHE A 103 15.379 0.212 1.406 1.00 14.23 H new ATOM 0 HB3 PHE A 103 14.741 0.910 2.882 1.00 14.23 H new ATOM 0 HD1 PHE A 103 14.094 0.603 -0.792 1.00 64.01 H new ATOM 0 HD2 PHE A 103 12.410 1.546 3.052 1.00 3.43 H new ATOM 0 HE1 PHE A 103 11.814 0.472 -1.765 1.00 2.12 H new ATOM 0 HE2 PHE A 103 10.125 1.411 2.079 1.00 71.32 H new ATOM 0 HZ PHE A 103 9.825 0.838 -0.322 1.00 64.42 H new ATOM 1147 N ASN A 104 14.674 3.733 3.333 1.00 21.25 N ATOM 1148 CA ASN A 104 13.982 4.875 3.914 1.00 64.22 C ATOM 1149 C ASN A 104 14.653 6.185 3.516 1.00 34.25 C ATOM 1150 O ASN A 104 13.949 7.180 3.374 1.00 42.23 O ATOM 1151 CB ASN A 104 13.898 4.746 5.434 1.00 70.22 C ATOM 1152 CG ASN A 104 12.811 5.633 6.026 1.00 71.03 C ATOM 1153 OD1 ASN A 104 11.829 5.146 6.571 1.00 51.14 O ATOM 1154 ND2 ASN A 104 12.875 6.947 5.899 1.00 45.44 N ATOM 0 H ASN A 104 15.069 3.091 4.020 1.00 21.25 H new ATOM 0 HA ASN A 104 12.966 4.886 3.519 1.00 64.22 H new ATOM 0 HB2 ASN A 104 13.701 3.707 5.699 1.00 70.22 H new ATOM 0 HB3 ASN A 104 14.860 5.010 5.873 1.00 70.22 H new ATOM 0 HD21 ASN A 104 12.117 7.531 6.251 1.00 45.44 H new ATOM 0 HD22 ASN A 104 13.683 7.377 5.449 1.00 45.44 H new ATOM 1161 N ALA A 105 15.974 6.213 3.333 1.00 43.14 N ATOM 1162 CA ALA A 105 16.716 7.420 3.008 1.00 64.41 C ATOM 1163 C ALA A 105 16.360 7.885 1.610 1.00 12.33 C ATOM 1164 O ALA A 105 15.921 9.026 1.470 1.00 1.14 O ATOM 1165 CB ALA A 105 18.224 7.195 3.144 1.00 52.52 C ATOM 0 H ALA A 105 16.562 5.383 3.409 1.00 43.14 H new ATOM 0 HA ALA A 105 16.437 8.200 3.717 1.00 64.41 H new ATOM 0 HB1 ALA A 105 18.753 8.115 2.895 1.00 52.52 H new ATOM 0 HB2 ALA A 105 18.458 6.908 4.169 1.00 52.52 H new ATOM 0 HB3 ALA A 105 18.536 6.401 2.465 1.00 52.52 H new ATOM 1171 N VAL A 106 16.516 7.016 0.606 1.00 51.20 N ATOM 1172 CA VAL A 106 16.122 7.294 -0.770 1.00 44.50 C ATOM 1173 C VAL A 106 14.647 7.697 -0.773 1.00 25.13 C ATOM 1174 O VAL A 106 14.308 8.806 -1.196 1.00 74.43 O ATOM 1175 CB VAL A 106 16.415 6.074 -1.671 1.00 63.14 C ATOM 1176 CG1 VAL A 106 15.947 6.313 -3.113 1.00 51.32 C ATOM 1177 CG2 VAL A 106 17.915 5.746 -1.693 1.00 44.13 C ATOM 0 H VAL A 106 16.925 6.090 0.732 1.00 51.20 H new ATOM 0 HA VAL A 106 16.703 8.119 -1.183 1.00 44.50 H new ATOM 0 HB VAL A 106 15.863 5.236 -1.247 1.00 63.14 H new ATOM 0 HG11 VAL A 106 16.169 5.434 -3.718 1.00 51.32 H new ATOM 0 HG12 VAL A 106 14.873 6.497 -3.121 1.00 51.32 H new ATOM 0 HG13 VAL A 106 16.466 7.178 -3.525 1.00 51.32 H new ATOM 0 HG21 VAL A 106 18.089 4.883 -2.335 1.00 44.13 H new ATOM 0 HG22 VAL A 106 18.469 6.602 -2.077 1.00 44.13 H new ATOM 0 HG23 VAL A 106 18.253 5.520 -0.682 1.00 44.13 H new ATOM 1187 N ARG A 107 13.780 6.821 -0.245 1.00 34.25 N ATOM 1188 CA ARG A 107 12.340 7.038 -0.154 1.00 73.43 C ATOM 1189 C ARG A 107 12.046 8.421 0.430 1.00 42.51 C ATOM 1190 O ARG A 107 11.417 9.217 -0.259 1.00 42.24 O ATOM 1191 CB ARG A 107 11.693 5.856 0.604 1.00 21.01 C ATOM 1192 CG ARG A 107 10.215 6.021 0.979 1.00 61.01 C ATOM 1193 CD ARG A 107 9.990 5.879 2.483 1.00 62.24 C ATOM 1194 NE ARG A 107 10.005 4.465 2.927 1.00 34.35 N ATOM 1195 CZ ARG A 107 9.020 3.906 3.649 1.00 13.12 C ATOM 1196 NH1 ARG A 107 7.763 4.328 3.517 1.00 44.14 N1+ ATOM 1197 NH2 ARG A 107 9.244 2.887 4.469 1.00 53.24 N ATOM 0 H ARG A 107 14.074 5.922 0.138 1.00 34.25 H new ATOM 0 HA ARG A 107 11.881 7.049 -1.142 1.00 73.43 H new ATOM 0 HB2 ARG A 107 11.793 4.960 -0.009 1.00 21.01 H new ATOM 0 HB3 ARG A 107 12.261 5.683 1.518 1.00 21.01 H new ATOM 0 HG2 ARG A 107 9.864 6.999 0.650 1.00 61.01 H new ATOM 0 HG3 ARG A 107 9.621 5.275 0.451 1.00 61.01 H new ATOM 0 HD2 ARG A 107 10.763 6.432 3.017 1.00 62.24 H new ATOM 0 HD3 ARG A 107 9.034 6.330 2.748 1.00 62.24 H new ATOM 0 HE ARG A 107 10.805 3.886 2.671 1.00 34.35 H new ATOM 0 HH11 ARG A 107 7.544 5.080 2.864 1.00 44.14 H new ATOM 0 HH12 ARG A 107 7.020 3.899 4.069 1.00 44.14 H new ATOM 0 HH21 ARG A 107 10.186 2.507 4.564 1.00 53.24 H new ATOM 0 HH22 ARG A 107 8.475 2.484 5.004 1.00 53.24 H new ATOM 1211 N ASN A 108 12.433 8.732 1.675 1.00 31.03 N ATOM 1212 CA ASN A 108 12.017 9.977 2.306 1.00 14.44 C ATOM 1213 C ASN A 108 12.603 11.181 1.577 1.00 2.52 C ATOM 1214 O ASN A 108 11.842 12.067 1.195 1.00 43.23 O ATOM 1215 CB ASN A 108 12.255 10.047 3.819 1.00 45.42 C ATOM 1216 CG ASN A 108 10.964 9.697 4.545 1.00 41.23 C ATOM 1217 OD1 ASN A 108 10.117 10.542 4.801 1.00 33.15 O ATOM 1218 ND2 ASN A 108 10.724 8.432 4.831 1.00 50.33 N ATOM 0 H ASN A 108 13.028 8.140 2.255 1.00 31.03 H new ATOM 0 HA ASN A 108 10.932 10.003 2.207 1.00 14.44 H new ATOM 0 HB2 ASN A 108 13.047 9.356 4.107 1.00 45.42 H new ATOM 0 HB3 ASN A 108 12.586 11.046 4.101 1.00 45.42 H new ATOM 0 HD21 ASN A 108 9.839 8.166 5.262 1.00 50.33 H new ATOM 0 HD22 ASN A 108 11.424 7.720 4.621 1.00 50.33 H new ATOM 1225 N LYS A 109 13.920 11.201 1.344 1.00 13.51 N ATOM 1226 CA LYS A 109 14.609 12.313 0.691 1.00 2.52 C ATOM 1227 C LYS A 109 13.940 12.660 -0.629 1.00 64.31 C ATOM 1228 O LYS A 109 13.656 13.837 -0.883 1.00 14.33 O ATOM 1229 CB LYS A 109 16.081 11.929 0.496 1.00 62.42 C ATOM 1230 CG LYS A 109 16.917 13.007 -0.207 1.00 25.31 C ATOM 1231 CD LYS A 109 18.376 12.555 -0.330 1.00 1.21 C ATOM 1232 CE LYS A 109 19.151 12.878 0.952 1.00 5.45 C ATOM 1233 NZ LYS A 109 20.531 12.350 0.926 1.00 62.01 N1+ ATOM 0 H LYS A 109 14.541 10.436 1.607 1.00 13.51 H new ATOM 0 HA LYS A 109 14.554 13.204 1.316 1.00 2.52 H new ATOM 0 HB2 LYS A 109 16.523 11.718 1.470 1.00 62.42 H new ATOM 0 HB3 LYS A 109 16.132 11.008 -0.084 1.00 62.42 H new ATOM 0 HG2 LYS A 109 16.507 13.207 -1.197 1.00 25.31 H new ATOM 0 HG3 LYS A 109 16.865 13.940 0.354 1.00 25.31 H new ATOM 0 HD2 LYS A 109 18.415 11.483 -0.525 1.00 1.21 H new ATOM 0 HD3 LYS A 109 18.845 13.051 -1.180 1.00 1.21 H new ATOM 0 HE2 LYS A 109 19.181 13.959 1.092 1.00 5.45 H new ATOM 0 HE3 LYS A 109 18.621 12.460 1.808 1.00 5.45 H new ATOM 0 HZ1 LYS A 109 21.013 12.594 1.815 1.00 62.01 H new ATOM 0 HZ2 LYS A 109 20.505 11.316 0.819 1.00 62.01 H new ATOM 0 HZ3 LYS A 109 21.047 12.768 0.126 1.00 62.01 H new ATOM 1247 N TYR A 110 13.705 11.644 -1.465 1.00 21.24 N ATOM 1248 CA TYR A 110 13.086 11.842 -2.756 1.00 73.03 C ATOM 1249 C TYR A 110 11.670 12.357 -2.561 1.00 5.21 C ATOM 1250 O TYR A 110 11.364 13.404 -3.102 1.00 53.31 O ATOM 1251 CB TYR A 110 13.121 10.574 -3.618 1.00 1.55 C ATOM 1252 CG TYR A 110 12.784 10.875 -5.069 1.00 72.10 C ATOM 1253 CD1 TYR A 110 11.442 10.935 -5.495 1.00 50.54 C ATOM 1254 CD2 TYR A 110 13.821 11.150 -5.982 1.00 50.24 C ATOM 1255 CE1 TYR A 110 11.133 11.296 -6.819 1.00 70.31 C ATOM 1256 CE2 TYR A 110 13.521 11.511 -7.307 1.00 14.33 C ATOM 1257 CZ TYR A 110 12.174 11.594 -7.727 1.00 14.33 C ATOM 1258 OH TYR A 110 11.896 11.987 -8.999 1.00 61.14 O ATOM 0 H TYR A 110 13.940 10.673 -1.258 1.00 21.24 H new ATOM 0 HA TYR A 110 13.660 12.588 -3.305 1.00 73.03 H new ATOM 0 HB2 TYR A 110 14.111 10.121 -3.560 1.00 1.55 H new ATOM 0 HB3 TYR A 110 12.413 9.845 -3.223 1.00 1.55 H new ATOM 0 HD1 TYR A 110 10.647 10.703 -4.802 1.00 50.54 H new ATOM 0 HD2 TYR A 110 14.851 11.083 -5.663 1.00 50.24 H new ATOM 0 HE1 TYR A 110 10.103 11.345 -7.141 1.00 70.31 H new ATOM 0 HE2 TYR A 110 14.319 11.725 -8.003 1.00 14.33 H new ATOM 0 HH TYR A 110 12.733 12.151 -9.481 1.00 61.14 H new ATOM 1268 N VAL A 111 10.810 11.690 -1.788 1.00 74.13 N ATOM 1269 CA VAL A 111 9.421 12.094 -1.539 1.00 63.14 C ATOM 1270 C VAL A 111 9.319 13.568 -1.125 1.00 33.42 C ATOM 1271 O VAL A 111 8.521 14.330 -1.711 1.00 73.35 O ATOM 1272 CB VAL A 111 8.844 11.128 -0.481 1.00 71.03 C ATOM 1273 CG1 VAL A 111 7.549 11.611 0.177 1.00 42.51 C ATOM 1274 CG2 VAL A 111 8.565 9.763 -1.125 1.00 65.41 C ATOM 0 H VAL A 111 11.066 10.830 -1.304 1.00 74.13 H new ATOM 0 HA VAL A 111 8.832 12.024 -2.453 1.00 63.14 H new ATOM 0 HB VAL A 111 9.602 11.068 0.300 1.00 71.03 H new ATOM 0 HG11 VAL A 111 7.214 10.873 0.906 1.00 42.51 H new ATOM 0 HG12 VAL A 111 7.729 12.562 0.679 1.00 42.51 H new ATOM 0 HG13 VAL A 111 6.781 11.743 -0.585 1.00 42.51 H new ATOM 0 HG21 VAL A 111 8.158 9.084 -0.376 1.00 65.41 H new ATOM 0 HG22 VAL A 111 7.846 9.883 -1.935 1.00 65.41 H new ATOM 0 HG23 VAL A 111 9.493 9.351 -1.522 1.00 65.41 H new ATOM 1284 N GLN A 112 10.105 13.952 -0.118 1.00 51.52 N ATOM 1285 CA GLN A 112 10.202 15.306 0.408 1.00 25.12 C ATOM 1286 C GLN A 112 10.498 16.250 -0.752 1.00 12.11 C ATOM 1287 O GLN A 112 9.641 17.081 -1.078 1.00 32.04 O ATOM 1288 CB GLN A 112 11.273 15.395 1.509 1.00 1.40 C ATOM 1289 CG GLN A 112 10.864 14.712 2.825 1.00 30.01 C ATOM 1290 CD GLN A 112 12.050 14.685 3.787 1.00 63.13 C ATOM 1291 OE1 GLN A 112 12.935 13.837 3.686 1.00 1.22 O ATOM 1292 NE2 GLN A 112 12.112 15.624 4.713 1.00 63.41 N ATOM 0 H GLN A 112 10.715 13.297 0.371 1.00 51.52 H new ATOM 0 HA GLN A 112 9.260 15.595 0.873 1.00 25.12 H new ATOM 0 HB2 GLN A 112 12.194 14.941 1.145 1.00 1.40 H new ATOM 0 HB3 GLN A 112 11.492 16.444 1.707 1.00 1.40 H new ATOM 0 HG2 GLN A 112 10.029 15.247 3.278 1.00 30.01 H new ATOM 0 HG3 GLN A 112 10.522 13.696 2.627 1.00 30.01 H new ATOM 0 HE21 GLN A 112 11.370 16.320 4.784 1.00 63.41 H new ATOM 0 HE22 GLN A 112 12.902 15.653 5.358 1.00 63.41 H new ATOM 1301 N ARG A 113 11.661 16.087 -1.414 1.00 65.12 N ATOM 1302 CA ARG A 113 11.994 16.977 -2.519 1.00 42.44 C ATOM 1303 C ARG A 113 10.877 16.948 -3.546 1.00 72.25 C ATOM 1304 O ARG A 113 10.497 18.004 -4.012 1.00 70.12 O ATOM 1305 CB ARG A 113 13.387 16.751 -3.150 1.00 54.44 C ATOM 1306 CG ARG A 113 13.492 15.740 -4.304 1.00 52.14 C ATOM 1307 CD ARG A 113 14.806 15.893 -5.083 1.00 30.41 C ATOM 1308 NE ARG A 113 14.639 15.483 -6.491 1.00 64.03 N ATOM 1309 CZ ARG A 113 14.032 16.196 -7.457 1.00 74.03 C ATOM 1310 NH1 ARG A 113 13.543 17.418 -7.216 1.00 4.32 N1+ ATOM 1311 NH2 ARG A 113 13.901 15.669 -8.673 1.00 63.03 N ATOM 0 H ARG A 113 12.357 15.371 -1.205 1.00 65.12 H new ATOM 0 HA ARG A 113 12.076 17.979 -2.097 1.00 42.44 H new ATOM 0 HB2 ARG A 113 13.752 17.712 -3.512 1.00 54.44 H new ATOM 0 HB3 ARG A 113 14.065 16.430 -2.360 1.00 54.44 H new ATOM 0 HG2 ARG A 113 13.422 14.727 -3.907 1.00 52.14 H new ATOM 0 HG3 ARG A 113 12.650 15.875 -4.983 1.00 52.14 H new ATOM 0 HD2 ARG A 113 15.139 16.930 -5.040 1.00 30.41 H new ATOM 0 HD3 ARG A 113 15.583 15.289 -4.615 1.00 30.41 H new ATOM 0 HE ARG A 113 15.019 14.574 -6.756 1.00 64.03 H new ATOM 0 HH11 ARG A 113 13.627 17.826 -6.285 1.00 4.32 H new ATOM 0 HH12 ARG A 113 13.086 17.941 -7.963 1.00 4.32 H new ATOM 0 HH21 ARG A 113 14.259 14.733 -8.865 1.00 63.03 H new ATOM 0 HH22 ARG A 113 13.442 16.201 -9.413 1.00 63.03 H new ATOM 1325 N PHE A 114 10.353 15.776 -3.897 1.00 54.12 N ATOM 1326 CA PHE A 114 9.466 15.573 -5.022 1.00 5.22 C ATOM 1327 C PHE A 114 8.277 16.496 -4.863 1.00 13.44 C ATOM 1328 O PHE A 114 8.136 17.410 -5.674 1.00 65.21 O ATOM 1329 CB PHE A 114 9.080 14.088 -5.172 1.00 2.30 C ATOM 1330 CG PHE A 114 8.375 13.742 -6.470 1.00 10.40 C ATOM 1331 CD1 PHE A 114 8.980 14.092 -7.696 1.00 22.33 C ATOM 1332 CD2 PHE A 114 7.151 13.037 -6.467 1.00 70.43 C ATOM 1333 CE1 PHE A 114 8.356 13.780 -8.916 1.00 53.43 C ATOM 1334 CE2 PHE A 114 6.529 12.745 -7.698 1.00 1.54 C ATOM 1335 CZ PHE A 114 7.121 13.118 -8.916 1.00 74.15 C ATOM 0 H PHE A 114 10.546 14.916 -3.383 1.00 54.12 H new ATOM 0 HA PHE A 114 9.969 15.826 -5.955 1.00 5.22 H new ATOM 0 HB2 PHE A 114 9.983 13.483 -5.093 1.00 2.30 H new ATOM 0 HB3 PHE A 114 8.435 13.809 -4.339 1.00 2.30 H new ATOM 0 HD1 PHE A 114 9.931 14.604 -7.697 1.00 22.33 H new ATOM 0 HD2 PHE A 114 6.699 12.727 -5.537 1.00 70.43 H new ATOM 0 HE1 PHE A 114 8.827 14.049 -9.850 1.00 53.43 H new ATOM 0 HE2 PHE A 114 5.582 12.226 -7.705 1.00 1.54 H new ATOM 0 HZ PHE A 114 6.626 12.895 -9.850 1.00 74.15 H new ATOM 1345 N GLN A 115 7.493 16.362 -3.788 1.00 50.22 N ATOM 1346 CA GLN A 115 6.371 17.297 -3.658 1.00 61.21 C ATOM 1347 C GLN A 115 6.816 18.730 -3.335 1.00 41.53 C ATOM 1348 O GLN A 115 6.127 19.656 -3.754 1.00 2.21 O ATOM 1349 CB GLN A 115 5.262 16.752 -2.753 1.00 63.22 C ATOM 1350 CG GLN A 115 5.671 16.482 -1.305 1.00 30.41 C ATOM 1351 CD GLN A 115 5.045 15.204 -0.755 1.00 4.44 C ATOM 1352 OE1 GLN A 115 3.870 14.916 -0.937 1.00 72.45 O ATOM 1353 NE2 GLN A 115 5.839 14.369 -0.112 1.00 72.22 N ATOM 0 H GLN A 115 7.599 15.670 -3.046 1.00 50.22 H new ATOM 0 HA GLN A 115 5.913 17.380 -4.644 1.00 61.21 H new ATOM 0 HB2 GLN A 115 4.435 17.462 -2.753 1.00 63.22 H new ATOM 0 HB3 GLN A 115 4.886 15.825 -3.186 1.00 63.22 H new ATOM 0 HG2 GLN A 115 6.757 16.407 -1.244 1.00 30.41 H new ATOM 0 HG3 GLN A 115 5.374 17.326 -0.683 1.00 30.41 H new ATOM 0 HE21 GLN A 115 6.818 14.611 0.039 1.00 72.22 H new ATOM 0 HE22 GLN A 115 5.473 13.482 0.234 1.00 72.22 H new