USER MOD reduce.3.24.130724 H: found=0, std=0, add=446, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 447 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 Single : A 22 THR OG1 : rot 180:sc= -0.866 USER MOD Single : A 29 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0562) USER MOD Single : A 32 HIS : no HD1:sc= -0.155 X(o=-0.15,f=-0.15) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 ASN : amide:sc= -0.0332 X(o=-0.033,f=-0.46) USER MOD Single : A 49 ASN :FLIP amide:sc=-0.00267 F(o=-0.79,f=-0.0027) USER MOD Single : A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -155:sc= 0.798 (180deg=0.245) USER MOD Single : A 56 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 58 ASN : amide:sc= -0.137 K(o=-0.14,f=-2.3!) USER MOD Single : A 61 GLN :FLIP amide:sc= 0 F(o=-1,f=0) USER MOD ----------------------------------------------------------------- ATOM 329 N LEU A 21 6.787 -5.692 12.932 1.00 71.23 N ATOM 330 CA LEU A 21 7.337 -4.793 11.911 1.00 34.55 C ATOM 331 C LEU A 21 8.528 -5.461 11.199 1.00 2.43 C ATOM 332 O LEU A 21 9.672 -5.394 11.670 1.00 1.31 O ATOM 333 CB LEU A 21 7.739 -3.430 12.547 1.00 31.25 C ATOM 334 CG LEU A 21 6.569 -2.604 13.184 1.00 0.14 C ATOM 335 CD1 LEU A 21 7.089 -1.309 13.856 1.00 64.30 C ATOM 336 CD2 LEU A 21 5.469 -2.288 12.136 1.00 23.13 C ATOM 0 HA LEU A 21 6.571 -4.594 11.162 1.00 34.55 H new ATOM 0 HB2 LEU A 21 8.488 -3.616 13.316 1.00 31.25 H new ATOM 0 HB3 LEU A 21 8.215 -2.819 11.780 1.00 31.25 H new ATOM 0 HG LEU A 21 6.120 -3.220 13.963 1.00 0.14 H new ATOM 0 HD11 LEU A 21 6.251 -0.761 14.287 1.00 64.30 H new ATOM 0 HD12 LEU A 21 7.797 -1.567 14.643 1.00 64.30 H new ATOM 0 HD13 LEU A 21 7.585 -0.686 13.111 1.00 64.30 H new ATOM 0 HD21 LEU A 21 4.671 -1.714 12.608 1.00 23.13 H new ATOM 0 HD22 LEU A 21 5.900 -1.708 11.320 1.00 23.13 H new ATOM 0 HD23 LEU A 21 5.062 -3.220 11.743 1.00 23.13 H new ATOM 348 N THR A 22 8.219 -6.165 10.096 1.00 22.23 N ATOM 349 CA THR A 22 9.230 -6.750 9.189 1.00 3.35 C ATOM 350 C THR A 22 9.893 -5.644 8.337 1.00 63.31 C ATOM 351 O THR A 22 9.457 -4.495 8.364 1.00 60.33 O ATOM 352 CB THR A 22 8.596 -7.823 8.229 1.00 51.15 C ATOM 353 OG1 THR A 22 7.722 -7.190 7.274 1.00 23.10 O ATOM 354 CG2 THR A 22 7.808 -8.898 9.006 1.00 21.43 C ATOM 0 H THR A 22 7.258 -6.347 9.805 1.00 22.23 H new ATOM 0 HA THR A 22 9.979 -7.238 9.813 1.00 3.35 H new ATOM 0 HB THR A 22 9.419 -8.312 7.709 1.00 51.15 H new ATOM 0 HG1 THR A 22 7.336 -7.870 6.683 1.00 23.10 H new ATOM 0 HG21 THR A 22 7.387 -9.619 8.305 1.00 21.43 H new ATOM 0 HG22 THR A 22 8.477 -9.412 9.696 1.00 21.43 H new ATOM 0 HG23 THR A 22 7.002 -8.424 9.567 1.00 21.43 H new ATOM 362 N ARG A 23 10.930 -6.015 7.561 1.00 30.32 N ATOM 363 CA ARG A 23 11.653 -5.078 6.650 1.00 53.12 C ATOM 364 C ARG A 23 10.699 -4.380 5.640 1.00 12.42 C ATOM 365 O ARG A 23 10.946 -3.246 5.208 1.00 1.00 O ATOM 366 CB ARG A 23 12.772 -5.854 5.909 1.00 33.11 C ATOM 367 CG ARG A 23 13.854 -6.442 6.845 1.00 73.54 C ATOM 368 CD ARG A 23 14.834 -7.366 6.111 1.00 21.41 C ATOM 369 NE ARG A 23 14.152 -8.553 5.558 1.00 12.33 N ATOM 370 CZ ARG A 23 14.466 -9.170 4.445 1.00 51.42 C ATOM 371 NH1 ARG A 23 15.384 -8.713 3.651 1.00 12.33 N ATOM 372 NH2 ARG A 23 13.835 -10.244 4.116 1.00 62.21 N ATOM 0 H ARG A 23 11.296 -6.967 7.541 1.00 30.32 H new ATOM 0 HA ARG A 23 12.092 -4.285 7.255 1.00 53.12 H new ATOM 0 HB2 ARG A 23 12.321 -6.665 5.337 1.00 33.11 H new ATOM 0 HB3 ARG A 23 13.250 -5.186 5.192 1.00 33.11 H new ATOM 0 HG2 ARG A 23 14.409 -5.627 7.310 1.00 73.54 H new ATOM 0 HG3 ARG A 23 13.370 -6.997 7.649 1.00 73.54 H new ATOM 0 HD2 ARG A 23 15.319 -6.816 5.305 1.00 21.41 H new ATOM 0 HD3 ARG A 23 15.619 -7.684 6.797 1.00 21.41 H new ATOM 0 HE ARG A 23 13.366 -8.926 6.090 1.00 12.33 H new ATOM 0 HH11 ARG A 23 15.881 -7.854 3.887 1.00 12.33 H new ATOM 0 HH12 ARG A 23 15.609 -9.213 2.791 1.00 12.33 H new ATOM 0 HH21 ARG A 23 13.098 -10.608 4.720 1.00 62.21 H new ATOM 0 HH22 ARG A 23 14.073 -10.731 3.252 1.00 62.21 H new ATOM 386 N ASP A 24 9.604 -5.074 5.302 1.00 31.41 N ATOM 387 CA ASP A 24 8.533 -4.552 4.431 1.00 52.24 C ATOM 388 C ASP A 24 7.661 -3.516 5.188 1.00 22.44 C ATOM 389 O ASP A 24 7.338 -2.452 4.656 1.00 34.21 O ATOM 390 CB ASP A 24 7.663 -5.730 3.933 1.00 51.21 C ATOM 391 CG ASP A 24 8.509 -6.859 3.324 1.00 75.51 C ATOM 392 OD1 ASP A 24 8.789 -6.829 2.108 1.00 50.14 O ATOM 393 OD2 ASP A 24 8.937 -7.764 4.076 1.00 14.11 O ATOM 0 H ASP A 24 9.431 -6.025 5.628 1.00 31.41 H new ATOM 0 HA ASP A 24 8.984 -4.047 3.577 1.00 52.24 H new ATOM 0 HB2 ASP A 24 7.078 -6.124 4.764 1.00 51.21 H new ATOM 0 HB3 ASP A 24 6.955 -5.367 3.188 1.00 51.21 H new ATOM 398 N GLU A 25 7.289 -3.848 6.437 1.00 63.41 N ATOM 399 CA GLU A 25 6.461 -2.970 7.304 1.00 23.00 C ATOM 400 C GLU A 25 7.199 -1.641 7.639 1.00 75.12 C ATOM 401 O GLU A 25 6.574 -0.585 7.787 1.00 33.55 O ATOM 402 CB GLU A 25 6.098 -3.722 8.613 1.00 1.24 C ATOM 403 CG GLU A 25 5.437 -5.119 8.437 1.00 0.35 C ATOM 404 CD GLU A 25 4.029 -5.114 7.817 1.00 3.03 C ATOM 405 OE1 GLU A 25 3.275 -4.147 8.032 1.00 60.01 O ATOM 406 OE2 GLU A 25 3.648 -6.118 7.169 1.00 64.20 O ATOM 0 H GLU A 25 7.550 -4.729 6.879 1.00 63.41 H new ATOM 0 HA GLU A 25 5.550 -2.717 6.762 1.00 23.00 H new ATOM 0 HB2 GLU A 25 7.007 -3.844 9.202 1.00 1.24 H new ATOM 0 HB3 GLU A 25 5.423 -3.094 9.194 1.00 1.24 H new ATOM 0 HG2 GLU A 25 6.087 -5.733 7.813 1.00 0.35 H new ATOM 0 HG3 GLU A 25 5.383 -5.601 9.413 1.00 0.35 H new ATOM 413 N LEU A 26 8.542 -1.722 7.735 1.00 2.41 N ATOM 414 CA LEU A 26 9.420 -0.559 8.017 1.00 51.24 C ATOM 415 C LEU A 26 9.394 0.487 6.874 1.00 63.42 C ATOM 416 O LEU A 26 9.242 1.682 7.132 1.00 35.01 O ATOM 417 CB LEU A 26 10.875 -1.039 8.266 1.00 52.13 C ATOM 418 CG LEU A 26 11.088 -1.972 9.506 1.00 52.15 C ATOM 419 CD1 LEU A 26 12.541 -2.497 9.580 1.00 62.35 C ATOM 420 CD2 LEU A 26 10.676 -1.267 10.826 1.00 75.31 C ATOM 0 H LEU A 26 9.053 -2.597 7.619 1.00 2.41 H new ATOM 0 HA LEU A 26 9.036 -0.071 8.913 1.00 51.24 H new ATOM 0 HB2 LEU A 26 11.220 -1.566 7.376 1.00 52.13 H new ATOM 0 HB3 LEU A 26 11.511 -0.161 8.383 1.00 52.13 H new ATOM 0 HG LEU A 26 10.435 -2.835 9.377 1.00 52.15 H new ATOM 0 HD11 LEU A 26 12.651 -3.141 10.453 1.00 62.35 H new ATOM 0 HD12 LEU A 26 12.769 -3.066 8.678 1.00 62.35 H new ATOM 0 HD13 LEU A 26 13.228 -1.655 9.661 1.00 62.35 H new ATOM 0 HD21 LEU A 26 10.837 -1.943 11.665 1.00 75.31 H new ATOM 0 HD22 LEU A 26 11.279 -0.369 10.963 1.00 75.31 H new ATOM 0 HD23 LEU A 26 9.622 -0.992 10.778 1.00 75.31 H new ATOM 432 N ARG A 27 9.536 0.014 5.613 1.00 3.04 N ATOM 433 CA ARG A 27 9.536 0.898 4.410 1.00 63.14 C ATOM 434 C ARG A 27 8.131 1.498 4.131 1.00 45.32 C ATOM 435 O ARG A 27 8.023 2.600 3.582 1.00 22.05 O ATOM 436 CB ARG A 27 10.078 0.148 3.155 1.00 40.23 C ATOM 437 CG ARG A 27 9.198 -1.019 2.670 1.00 33.14 C ATOM 438 CD ARG A 27 9.782 -1.761 1.463 1.00 42.33 C ATOM 439 NE ARG A 27 11.098 -2.358 1.760 1.00 71.12 N ATOM 440 CZ ARG A 27 11.768 -3.145 0.951 1.00 14.15 C ATOM 441 NH1 ARG A 27 11.286 -3.499 -0.197 1.00 30.22 N ATOM 442 NH2 ARG A 27 12.932 -3.571 1.292 1.00 14.25 N ATOM 0 H ARG A 27 9.653 -0.976 5.396 1.00 3.04 H new ATOM 0 HA ARG A 27 10.209 1.728 4.626 1.00 63.14 H new ATOM 0 HB2 ARG A 27 10.188 0.864 2.341 1.00 40.23 H new ATOM 0 HB3 ARG A 27 11.073 -0.235 3.380 1.00 40.23 H new ATOM 0 HG2 ARG A 27 9.060 -1.725 3.489 1.00 33.14 H new ATOM 0 HG3 ARG A 27 8.211 -0.636 2.409 1.00 33.14 H new ATOM 0 HD2 ARG A 27 9.091 -2.545 1.151 1.00 42.33 H new ATOM 0 HD3 ARG A 27 9.879 -1.070 0.626 1.00 42.33 H new ATOM 0 HE ARG A 27 11.520 -2.143 2.663 1.00 71.12 H new ATOM 0 HH11 ARG A 27 10.367 -3.165 -0.489 1.00 30.22 H new ATOM 0 HH12 ARG A 27 11.825 -4.112 -0.809 1.00 30.22 H new ATOM 0 HH21 ARG A 27 13.333 -3.297 2.189 1.00 14.25 H new ATOM 0 HH22 ARG A 27 13.455 -4.183 0.665 1.00 14.25 H new ATOM 456 N ALA A 28 7.066 0.757 4.509 1.00 70.32 N ATOM 457 CA ALA A 28 5.673 1.258 4.447 1.00 50.12 C ATOM 458 C ALA A 28 5.471 2.443 5.411 1.00 61.34 C ATOM 459 O ALA A 28 5.013 3.513 5.010 1.00 34.44 O ATOM 460 CB ALA A 28 4.684 0.128 4.765 1.00 41.51 C ATOM 0 H ALA A 28 7.145 -0.196 4.863 1.00 70.32 H new ATOM 0 HA ALA A 28 5.482 1.612 3.434 1.00 50.12 H new ATOM 0 HB1 ALA A 28 3.665 0.512 4.715 1.00 41.51 H new ATOM 0 HB2 ALA A 28 4.805 -0.676 4.039 1.00 41.51 H new ATOM 0 HB3 ALA A 28 4.879 -0.255 5.767 1.00 41.51 H new ATOM 466 N LYS A 29 5.861 2.235 6.679 1.00 22.34 N ATOM 467 CA LYS A 29 5.778 3.266 7.735 1.00 12.03 C ATOM 468 C LYS A 29 6.725 4.470 7.429 1.00 73.53 C ATOM 469 O LYS A 29 6.452 5.606 7.832 1.00 4.50 O ATOM 470 CB LYS A 29 6.106 2.613 9.107 1.00 33.34 C ATOM 471 CG LYS A 29 5.777 3.486 10.341 1.00 43.40 C ATOM 472 CD LYS A 29 6.070 2.771 11.688 1.00 42.12 C ATOM 473 CE LYS A 29 7.563 2.435 11.885 1.00 25.42 C ATOM 474 NZ LYS A 29 8.411 3.660 11.896 1.00 14.20 N ATOM 0 H LYS A 29 6.244 1.347 7.005 1.00 22.34 H new ATOM 0 HA LYS A 29 4.765 3.668 7.767 1.00 12.03 H new ATOM 0 HB2 LYS A 29 5.556 1.675 9.187 1.00 33.34 H new ATOM 0 HB3 LYS A 29 7.167 2.363 9.129 1.00 33.34 H new ATOM 0 HG2 LYS A 29 6.357 4.408 10.292 1.00 43.40 H new ATOM 0 HG3 LYS A 29 4.725 3.769 10.308 1.00 43.40 H new ATOM 0 HD2 LYS A 29 5.735 3.405 12.509 1.00 42.12 H new ATOM 0 HD3 LYS A 29 5.487 1.851 11.738 1.00 42.12 H new ATOM 0 HE2 LYS A 29 7.693 1.895 12.823 1.00 25.42 H new ATOM 0 HE3 LYS A 29 7.894 1.771 11.086 1.00 25.42 H new ATOM 0 HZ1 LYS A 29 9.391 3.402 12.131 1.00 14.20 H new ATOM 0 HZ2 LYS A 29 8.387 4.107 10.957 1.00 14.20 H new ATOM 0 HZ3 LYS A 29 8.048 4.327 12.607 1.00 14.20 H new ATOM 488 N ALA A 30 7.822 4.199 6.688 1.00 1.02 N ATOM 489 CA ALA A 30 8.766 5.238 6.205 1.00 14.03 C ATOM 490 C ALA A 30 8.110 6.146 5.136 1.00 51.52 C ATOM 491 O ALA A 30 8.322 7.359 5.125 1.00 10.04 O ATOM 492 CB ALA A 30 10.042 4.584 5.650 1.00 43.51 C ATOM 0 H ALA A 30 8.080 3.253 6.406 1.00 1.02 H new ATOM 0 HA ALA A 30 9.034 5.868 7.053 1.00 14.03 H new ATOM 0 HB1 ALA A 30 10.725 5.358 5.300 1.00 43.51 H new ATOM 0 HB2 ALA A 30 10.525 4.003 6.436 1.00 43.51 H new ATOM 0 HB3 ALA A 30 9.783 3.926 4.820 1.00 43.51 H new ATOM 498 N LEU A 31 7.300 5.536 4.243 1.00 32.12 N ATOM 499 CA LEU A 31 6.488 6.274 3.236 1.00 22.53 C ATOM 500 C LEU A 31 5.105 6.704 3.800 1.00 30.34 C ATOM 501 O LEU A 31 4.231 7.129 3.038 1.00 52.12 O ATOM 502 CB LEU A 31 6.330 5.419 1.943 1.00 41.43 C ATOM 503 CG LEU A 31 7.633 5.237 1.088 1.00 41.52 C ATOM 504 CD1 LEU A 31 7.375 4.359 -0.149 1.00 60.14 C ATOM 505 CD2 LEU A 31 8.229 6.607 0.666 1.00 14.30 C ATOM 0 H LEU A 31 7.187 4.523 4.195 1.00 32.12 H new ATOM 0 HA LEU A 31 7.021 7.191 2.986 1.00 22.53 H new ATOM 0 HB2 LEU A 31 5.960 4.433 2.224 1.00 41.43 H new ATOM 0 HB3 LEU A 31 5.566 5.879 1.316 1.00 41.43 H new ATOM 0 HG LEU A 31 8.363 4.729 1.719 1.00 41.52 H new ATOM 0 HD11 LEU A 31 8.298 4.253 -0.719 1.00 60.14 H new ATOM 0 HD12 LEU A 31 7.030 3.375 0.169 1.00 60.14 H new ATOM 0 HD13 LEU A 31 6.614 4.826 -0.774 1.00 60.14 H new ATOM 0 HD21 LEU A 31 9.131 6.445 0.075 1.00 14.30 H new ATOM 0 HD22 LEU A 31 7.498 7.154 0.070 1.00 14.30 H new ATOM 0 HD23 LEU A 31 8.477 7.185 1.556 1.00 14.30 H new ATOM 517 N HIS A 32 4.937 6.591 5.141 1.00 71.51 N ATOM 518 CA HIS A 32 3.774 7.133 5.888 1.00 61.33 C ATOM 519 C HIS A 32 2.430 6.463 5.463 1.00 20.55 C ATOM 520 O HIS A 32 1.368 7.091 5.477 1.00 64.41 O ATOM 521 CB HIS A 32 3.752 8.693 5.752 1.00 31.12 C ATOM 522 CG HIS A 32 2.774 9.434 6.644 1.00 5.31 C ATOM 523 ND1 HIS A 32 2.143 10.600 6.264 1.00 14.32 N ATOM 524 CD2 HIS A 32 2.346 9.185 7.903 1.00 33.35 C ATOM 525 CE1 HIS A 32 1.384 11.028 7.245 1.00 33.13 C ATOM 526 NE2 HIS A 32 1.487 10.188 8.252 1.00 63.53 N ATOM 0 H HIS A 32 5.612 6.116 5.740 1.00 71.51 H new ATOM 0 HA HIS A 32 3.886 6.886 6.944 1.00 61.33 H new ATOM 0 HB2 HIS A 32 4.754 9.068 5.958 1.00 31.12 H new ATOM 0 HB3 HIS A 32 3.525 8.942 4.715 1.00 31.12 H new ATOM 0 HD2 HIS A 32 2.632 8.346 8.520 1.00 33.35 H new ATOM 0 HE1 HIS A 32 0.776 11.921 7.228 1.00 33.13 H new ATOM 0 HE2 HIS A 32 1.005 10.272 9.147 1.00 63.53 H new ATOM 535 N ILE A 33 2.493 5.162 5.118 1.00 31.14 N ATOM 536 CA ILE A 33 1.289 4.350 4.821 1.00 53.42 C ATOM 537 C ILE A 33 0.529 4.045 6.150 1.00 23.03 C ATOM 538 O ILE A 33 1.066 3.339 7.012 1.00 31.34 O ATOM 539 CB ILE A 33 1.658 3.000 4.083 1.00 70.03 C ATOM 540 CG1 ILE A 33 2.551 3.272 2.820 1.00 63.20 C ATOM 541 CG2 ILE A 33 0.382 2.210 3.694 1.00 13.34 C ATOM 542 CD1 ILE A 33 1.898 4.124 1.741 1.00 11.01 C ATOM 0 H ILE A 33 3.369 4.646 5.037 1.00 31.14 H new ATOM 0 HA ILE A 33 0.649 4.924 4.151 1.00 53.42 H new ATOM 0 HB ILE A 33 2.234 2.389 4.778 1.00 70.03 H new ATOM 0 HG12 ILE A 33 3.470 3.762 3.142 1.00 63.20 H new ATOM 0 HG13 ILE A 33 2.837 2.315 2.383 1.00 63.20 H new ATOM 0 HG21 ILE A 33 0.666 1.287 3.188 1.00 13.34 H new ATOM 0 HG22 ILE A 33 -0.186 1.972 4.593 1.00 13.34 H new ATOM 0 HG23 ILE A 33 -0.231 2.815 3.027 1.00 13.34 H new ATOM 0 HD11 ILE A 33 2.593 4.256 0.911 1.00 11.01 H new ATOM 0 HD12 ILE A 33 0.995 3.629 1.383 1.00 11.01 H new ATOM 0 HD13 ILE A 33 1.638 5.098 2.155 1.00 11.01 H new ATOM 554 N PRO A 34 -0.730 4.587 6.344 1.00 72.54 N ATOM 555 CA PRO A 34 -1.484 4.453 7.633 1.00 3.14 C ATOM 556 C PRO A 34 -2.072 3.032 7.898 1.00 73.41 C ATOM 557 O PRO A 34 -2.824 2.839 8.860 1.00 71.12 O ATOM 558 CB PRO A 34 -2.605 5.523 7.478 1.00 72.41 C ATOM 559 CG PRO A 34 -2.851 5.608 6.002 1.00 61.05 C ATOM 560 CD PRO A 34 -1.503 5.386 5.341 1.00 70.25 C ATOM 0 HA PRO A 34 -0.835 4.600 8.496 1.00 3.14 H new ATOM 0 HB2 PRO A 34 -3.508 5.230 8.013 1.00 72.41 H new ATOM 0 HB3 PRO A 34 -2.292 6.485 7.883 1.00 72.41 H new ATOM 0 HG2 PRO A 34 -3.571 4.855 5.682 1.00 61.05 H new ATOM 0 HG3 PRO A 34 -3.264 6.580 5.730 1.00 61.05 H new ATOM 0 HD2 PRO A 34 -1.605 4.849 4.398 1.00 70.25 H new ATOM 0 HD3 PRO A 34 -1.008 6.331 5.118 1.00 70.25 H new ATOM 568 N PHE A 35 -1.724 2.050 7.043 1.00 35.04 N ATOM 569 CA PHE A 35 -2.152 0.633 7.176 1.00 33.14 C ATOM 570 C PHE A 35 -0.966 -0.331 6.875 1.00 41.11 C ATOM 571 O PHE A 35 -0.124 -0.019 6.029 1.00 64.42 O ATOM 572 CB PHE A 35 -3.399 0.325 6.275 1.00 24.52 C ATOM 573 CG PHE A 35 -3.415 0.966 4.884 1.00 11.21 C ATOM 574 CD1 PHE A 35 -3.757 2.306 4.727 1.00 20.12 C ATOM 575 CD2 PHE A 35 -3.107 0.234 3.739 1.00 75.34 C ATOM 576 CE1 PHE A 35 -3.788 2.893 3.484 1.00 21.34 C ATOM 577 CE2 PHE A 35 -3.138 0.824 2.491 1.00 54.24 C ATOM 578 CZ PHE A 35 -3.475 2.157 2.364 1.00 23.32 C ATOM 0 H PHE A 35 -1.131 2.215 6.230 1.00 35.04 H new ATOM 0 HA PHE A 35 -2.459 0.466 8.209 1.00 33.14 H new ATOM 0 HB2 PHE A 35 -3.473 -0.756 6.153 1.00 24.52 H new ATOM 0 HB3 PHE A 35 -4.293 0.647 6.809 1.00 24.52 H new ATOM 0 HD1 PHE A 35 -4.003 2.896 5.598 1.00 20.12 H new ATOM 0 HD2 PHE A 35 -2.840 -0.809 3.829 1.00 75.34 H new ATOM 0 HE1 PHE A 35 -4.059 3.934 3.386 1.00 21.34 H new ATOM 0 HE2 PHE A 35 -2.898 0.242 1.613 1.00 54.24 H new ATOM 0 HZ PHE A 35 -3.493 2.621 1.389 1.00 23.32 H new ATOM 588 N PRO A 36 -0.879 -1.525 7.576 1.00 63.42 N ATOM 589 CA PRO A 36 0.273 -2.467 7.439 1.00 44.31 C ATOM 590 C PRO A 36 0.345 -3.143 6.042 1.00 54.51 C ATOM 591 O PRO A 36 -0.688 -3.308 5.382 1.00 43.23 O ATOM 592 CB PRO A 36 0.004 -3.512 8.561 1.00 14.44 C ATOM 593 CG PRO A 36 -1.480 -3.500 8.735 1.00 4.24 C ATOM 594 CD PRO A 36 -1.887 -2.054 8.547 1.00 10.31 C ATOM 0 HA PRO A 36 1.232 -1.958 7.532 1.00 44.31 H new ATOM 0 HB2 PRO A 36 0.362 -4.501 8.276 1.00 14.44 H new ATOM 0 HB3 PRO A 36 0.514 -3.242 9.486 1.00 14.44 H new ATOM 0 HG2 PRO A 36 -1.968 -4.145 8.004 1.00 4.24 H new ATOM 0 HG3 PRO A 36 -1.764 -3.864 9.722 1.00 4.24 H new ATOM 0 HD2 PRO A 36 -2.901 -1.971 8.156 1.00 10.31 H new ATOM 0 HD3 PRO A 36 -1.862 -1.505 9.489 1.00 10.31 H new ATOM 602 N VAL A 37 1.573 -3.551 5.631 1.00 44.42 N ATOM 603 CA VAL A 37 1.857 -4.185 4.308 1.00 31.11 C ATOM 604 C VAL A 37 0.931 -5.380 4.014 1.00 12.20 C ATOM 605 O VAL A 37 0.495 -5.552 2.876 1.00 0.32 O ATOM 606 CB VAL A 37 3.370 -4.629 4.205 1.00 12.31 C ATOM 607 CG1 VAL A 37 3.681 -5.515 2.969 1.00 20.24 C ATOM 608 CG2 VAL A 37 4.282 -3.393 4.229 1.00 24.43 C ATOM 0 H VAL A 37 2.406 -3.450 6.212 1.00 44.42 H new ATOM 0 HA VAL A 37 1.657 -3.425 3.552 1.00 31.11 H new ATOM 0 HB VAL A 37 3.569 -5.255 5.075 1.00 12.31 H new ATOM 0 HG11 VAL A 37 4.739 -5.779 2.968 1.00 20.24 H new ATOM 0 HG12 VAL A 37 3.080 -6.423 3.012 1.00 20.24 H new ATOM 0 HG13 VAL A 37 3.443 -4.965 2.058 1.00 20.24 H new ATOM 0 HG21 VAL A 37 5.323 -3.708 4.158 1.00 24.43 H new ATOM 0 HG22 VAL A 37 4.040 -2.746 3.386 1.00 24.43 H new ATOM 0 HG23 VAL A 37 4.131 -2.847 5.160 1.00 24.43 H new ATOM 618 N GLU A 38 0.624 -6.170 5.060 1.00 13.21 N ATOM 619 CA GLU A 38 -0.329 -7.300 4.977 1.00 4.02 C ATOM 620 C GLU A 38 -1.695 -6.874 4.362 1.00 71.03 C ATOM 621 O GLU A 38 -2.241 -7.578 3.509 1.00 54.45 O ATOM 622 CB GLU A 38 -0.548 -7.915 6.384 1.00 44.41 C ATOM 623 CG GLU A 38 -1.513 -9.126 6.399 1.00 62.01 C ATOM 624 CD GLU A 38 -1.740 -9.731 7.792 1.00 13.32 C ATOM 625 OE1 GLU A 38 -2.398 -9.077 8.630 1.00 54.30 O ATOM 626 OE2 GLU A 38 -1.278 -10.865 8.051 1.00 31.44 O ATOM 0 H GLU A 38 1.028 -6.045 5.988 1.00 13.21 H new ATOM 0 HA GLU A 38 0.108 -8.047 4.314 1.00 4.02 H new ATOM 0 HB2 GLU A 38 0.416 -8.226 6.787 1.00 44.41 H new ATOM 0 HB3 GLU A 38 -0.938 -7.145 7.049 1.00 44.41 H new ATOM 0 HG2 GLU A 38 -2.474 -8.816 5.989 1.00 62.01 H new ATOM 0 HG3 GLU A 38 -1.119 -9.899 5.739 1.00 62.01 H new ATOM 633 N LYS A 39 -2.212 -5.700 4.786 1.00 11.30 N ATOM 634 CA LYS A 39 -3.490 -5.158 4.272 1.00 10.23 C ATOM 635 C LYS A 39 -3.383 -4.752 2.782 1.00 72.35 C ATOM 636 O LYS A 39 -4.306 -5.023 2.014 1.00 4.35 O ATOM 637 CB LYS A 39 -3.980 -3.963 5.125 1.00 14.32 C ATOM 638 CG LYS A 39 -5.380 -3.441 4.703 1.00 74.45 C ATOM 639 CD LYS A 39 -5.908 -2.298 5.595 1.00 32.11 C ATOM 640 CE LYS A 39 -7.269 -1.762 5.113 1.00 55.33 C ATOM 641 NZ LYS A 39 -7.778 -0.670 5.979 1.00 43.34 N ATOM 0 H LYS A 39 -1.763 -5.108 5.485 1.00 11.30 H new ATOM 0 HA LYS A 39 -4.227 -5.957 4.349 1.00 10.23 H new ATOM 0 HB2 LYS A 39 -4.012 -4.262 6.173 1.00 14.32 H new ATOM 0 HB3 LYS A 39 -3.258 -3.150 5.048 1.00 14.32 H new ATOM 0 HG2 LYS A 39 -5.333 -3.093 3.671 1.00 74.45 H new ATOM 0 HG3 LYS A 39 -6.090 -4.268 4.728 1.00 74.45 H new ATOM 0 HD2 LYS A 39 -6.003 -2.655 6.621 1.00 32.11 H new ATOM 0 HD3 LYS A 39 -5.183 -1.484 5.606 1.00 32.11 H new ATOM 0 HE2 LYS A 39 -7.173 -1.398 4.090 1.00 55.33 H new ATOM 0 HE3 LYS A 39 -7.993 -2.577 5.095 1.00 55.33 H new ATOM 0 HZ1 LYS A 39 -8.696 -0.340 5.618 1.00 43.34 H new ATOM 0 HZ2 LYS A 39 -7.895 -1.023 6.950 1.00 43.34 H new ATOM 0 HZ3 LYS A 39 -7.101 0.119 5.977 1.00 43.34 H new ATOM 655 N ILE A 40 -2.254 -4.116 2.382 1.00 13.52 N ATOM 656 CA ILE A 40 -1.993 -3.777 0.952 1.00 51.42 C ATOM 657 C ILE A 40 -2.003 -5.066 0.078 1.00 44.44 C ATOM 658 O ILE A 40 -2.633 -5.090 -0.982 1.00 75.04 O ATOM 659 CB ILE A 40 -0.637 -2.980 0.722 1.00 3.34 C ATOM 660 CG1 ILE A 40 -0.646 -1.554 1.393 1.00 63.40 C ATOM 661 CG2 ILE A 40 -0.304 -2.847 -0.786 1.00 62.21 C ATOM 662 CD1 ILE A 40 -0.214 -1.523 2.840 1.00 71.15 C ATOM 0 H ILE A 40 -1.512 -3.828 3.020 1.00 13.52 H new ATOM 0 HA ILE A 40 -2.801 -3.111 0.649 1.00 51.42 H new ATOM 0 HB ILE A 40 0.140 -3.570 1.208 1.00 3.34 H new ATOM 0 HG12 ILE A 40 0.008 -0.896 0.821 1.00 63.40 H new ATOM 0 HG13 ILE A 40 -1.653 -1.143 1.322 1.00 63.40 H new ATOM 0 HG21 ILE A 40 0.629 -2.297 -0.905 1.00 62.21 H new ATOM 0 HG22 ILE A 40 -0.199 -3.839 -1.224 1.00 62.21 H new ATOM 0 HG23 ILE A 40 -1.108 -2.311 -1.290 1.00 62.21 H new ATOM 0 HD11 ILE A 40 -0.254 -0.498 3.210 1.00 71.15 H new ATOM 0 HD12 ILE A 40 -0.881 -2.149 3.432 1.00 71.15 H new ATOM 0 HD13 ILE A 40 0.806 -1.899 2.923 1.00 71.15 H new ATOM 674 N ILE A 41 -1.318 -6.132 0.564 1.00 60.02 N ATOM 675 CA ILE A 41 -1.304 -7.477 -0.082 1.00 14.45 C ATOM 676 C ILE A 41 -2.746 -7.996 -0.353 1.00 45.00 C ATOM 677 O ILE A 41 -3.022 -8.558 -1.416 1.00 62.41 O ATOM 678 CB ILE A 41 -0.546 -8.532 0.826 1.00 12.32 C ATOM 679 CG1 ILE A 41 0.948 -8.127 1.051 1.00 51.54 C ATOM 680 CG2 ILE A 41 -0.643 -9.977 0.256 1.00 70.22 C ATOM 681 CD1 ILE A 41 1.690 -8.975 2.071 1.00 2.22 C ATOM 0 H ILE A 41 -0.758 -6.087 1.415 1.00 60.02 H new ATOM 0 HA ILE A 41 -0.781 -7.365 -1.032 1.00 14.45 H new ATOM 0 HB ILE A 41 -1.050 -8.527 1.793 1.00 12.32 H new ATOM 0 HG12 ILE A 41 1.474 -8.187 0.098 1.00 51.54 H new ATOM 0 HG13 ILE A 41 0.984 -7.085 1.370 1.00 51.54 H new ATOM 0 HG21 ILE A 41 -0.109 -10.664 0.912 1.00 70.22 H new ATOM 0 HG22 ILE A 41 -1.690 -10.274 0.195 1.00 70.22 H new ATOM 0 HG23 ILE A 41 -0.199 -10.006 -0.739 1.00 70.22 H new ATOM 0 HD11 ILE A 41 2.717 -8.621 2.160 1.00 2.22 H new ATOM 0 HD12 ILE A 41 1.194 -8.897 3.039 1.00 2.22 H new ATOM 0 HD13 ILE A 41 1.692 -10.016 1.747 1.00 2.22 H new ATOM 693 N ASN A 42 -3.641 -7.775 0.626 1.00 44.25 N ATOM 694 CA ASN A 42 -5.035 -8.274 0.598 1.00 55.42 C ATOM 695 C ASN A 42 -5.942 -7.451 -0.349 1.00 11.03 C ATOM 696 O ASN A 42 -6.753 -8.027 -1.082 1.00 10.13 O ATOM 697 CB ASN A 42 -5.617 -8.264 2.036 1.00 41.33 C ATOM 698 CG ASN A 42 -4.867 -9.196 2.991 1.00 73.41 C ATOM 699 OD1 ASN A 42 -4.374 -10.243 2.595 1.00 53.44 O ATOM 700 ND2 ASN A 42 -4.754 -8.818 4.251 1.00 35.22 N ATOM 0 H ASN A 42 -3.420 -7.242 1.467 1.00 44.25 H new ATOM 0 HA ASN A 42 -5.012 -9.292 0.209 1.00 55.42 H new ATOM 0 HB2 ASN A 42 -5.584 -7.248 2.428 1.00 41.33 H new ATOM 0 HB3 ASN A 42 -6.666 -8.558 2.000 1.00 41.33 H new ATOM 0 HD21 ASN A 42 -4.248 -9.403 4.916 1.00 35.22 H new ATOM 0 HD22 ASN A 42 -5.173 -7.941 4.560 1.00 35.22 H new ATOM 707 N LEU A 43 -5.780 -6.116 -0.329 1.00 45.15 N ATOM 708 CA LEU A 43 -6.627 -5.180 -1.107 1.00 23.35 C ATOM 709 C LEU A 43 -6.365 -5.286 -2.639 1.00 4.04 C ATOM 710 O LEU A 43 -5.251 -5.005 -3.096 1.00 30.03 O ATOM 711 CB LEU A 43 -6.388 -3.717 -0.626 1.00 11.41 C ATOM 712 CG LEU A 43 -6.822 -3.401 0.844 1.00 11.14 C ATOM 713 CD1 LEU A 43 -6.380 -1.980 1.275 1.00 10.15 C ATOM 714 CD2 LEU A 43 -8.347 -3.603 1.040 1.00 11.23 C ATOM 0 H LEU A 43 -5.060 -5.651 0.225 1.00 45.15 H new ATOM 0 HA LEU A 43 -7.666 -5.459 -0.932 1.00 23.35 H new ATOM 0 HB2 LEU A 43 -5.327 -3.491 -0.728 1.00 11.41 H new ATOM 0 HB3 LEU A 43 -6.923 -3.043 -1.295 1.00 11.41 H new ATOM 0 HG LEU A 43 -6.311 -4.112 1.494 1.00 11.14 H new ATOM 0 HD11 LEU A 43 -6.698 -1.795 2.301 1.00 10.15 H new ATOM 0 HD12 LEU A 43 -5.295 -1.902 1.212 1.00 10.15 H new ATOM 0 HD13 LEU A 43 -6.836 -1.242 0.615 1.00 10.15 H new ATOM 0 HD21 LEU A 43 -8.615 -3.375 2.072 1.00 11.23 H new ATOM 0 HD22 LEU A 43 -8.891 -2.939 0.369 1.00 11.23 H new ATOM 0 HD23 LEU A 43 -8.609 -4.637 0.817 1.00 11.23 H new ATOM 726 N PRO A 44 -7.385 -5.716 -3.464 1.00 45.24 N ATOM 727 CA PRO A 44 -7.303 -5.650 -4.947 1.00 33.24 C ATOM 728 C PRO A 44 -7.396 -4.187 -5.461 1.00 71.01 C ATOM 729 O PRO A 44 -7.778 -3.286 -4.708 1.00 52.32 O ATOM 730 CB PRO A 44 -8.514 -6.513 -5.426 1.00 73.22 C ATOM 731 CG PRO A 44 -8.986 -7.239 -4.197 1.00 31.42 C ATOM 732 CD PRO A 44 -8.673 -6.318 -3.041 1.00 44.12 C ATOM 0 HA PRO A 44 -6.352 -6.019 -5.332 1.00 33.24 H new ATOM 0 HB2 PRO A 44 -9.304 -5.888 -5.843 1.00 73.22 H new ATOM 0 HB3 PRO A 44 -8.216 -7.212 -6.207 1.00 73.22 H new ATOM 0 HG2 PRO A 44 -10.054 -7.451 -4.252 1.00 31.42 H new ATOM 0 HG3 PRO A 44 -8.476 -8.196 -4.086 1.00 31.42 H new ATOM 0 HD2 PRO A 44 -9.448 -5.565 -2.899 1.00 44.12 H new ATOM 0 HD3 PRO A 44 -8.580 -6.861 -2.101 1.00 44.12 H new ATOM 740 N VAL A 45 -7.071 -3.969 -6.746 1.00 51.12 N ATOM 741 CA VAL A 45 -6.972 -2.610 -7.342 1.00 32.14 C ATOM 742 C VAL A 45 -8.325 -1.852 -7.342 1.00 70.51 C ATOM 743 O VAL A 45 -8.354 -0.674 -7.000 1.00 11.14 O ATOM 744 CB VAL A 45 -6.356 -2.661 -8.797 1.00 34.11 C ATOM 745 CG1 VAL A 45 -6.332 -1.261 -9.476 1.00 21.12 C ATOM 746 CG2 VAL A 45 -4.932 -3.276 -8.754 1.00 64.13 C ATOM 0 H VAL A 45 -6.869 -4.721 -7.405 1.00 51.12 H new ATOM 0 HA VAL A 45 -6.294 -2.046 -6.701 1.00 32.14 H new ATOM 0 HB VAL A 45 -7.001 -3.296 -9.404 1.00 34.11 H new ATOM 0 HG11 VAL A 45 -5.900 -1.348 -10.473 1.00 21.12 H new ATOM 0 HG12 VAL A 45 -7.349 -0.877 -9.553 1.00 21.12 H new ATOM 0 HG13 VAL A 45 -5.730 -0.577 -8.878 1.00 21.12 H new ATOM 0 HG21 VAL A 45 -4.518 -3.306 -9.762 1.00 64.13 H new ATOM 0 HG22 VAL A 45 -4.292 -2.666 -8.117 1.00 64.13 H new ATOM 0 HG23 VAL A 45 -4.985 -4.288 -8.353 1.00 64.13 H new ATOM 756 N VAL A 46 -9.430 -2.535 -7.695 1.00 0.30 N ATOM 757 CA VAL A 46 -10.789 -1.915 -7.716 1.00 63.12 C ATOM 758 C VAL A 46 -11.210 -1.413 -6.301 1.00 53.42 C ATOM 759 O VAL A 46 -11.595 -0.249 -6.130 1.00 20.54 O ATOM 760 CB VAL A 46 -11.874 -2.912 -8.279 1.00 21.01 C ATOM 761 CG1 VAL A 46 -13.296 -2.289 -8.278 1.00 3.22 C ATOM 762 CG2 VAL A 46 -11.492 -3.401 -9.698 1.00 44.44 C ATOM 0 H VAL A 46 -9.419 -3.517 -7.971 1.00 0.30 H new ATOM 0 HA VAL A 46 -10.732 -1.056 -8.385 1.00 63.12 H new ATOM 0 HB VAL A 46 -11.896 -3.772 -7.610 1.00 21.01 H new ATOM 0 HG11 VAL A 46 -14.010 -3.011 -8.674 1.00 3.22 H new ATOM 0 HG12 VAL A 46 -13.576 -2.023 -7.259 1.00 3.22 H new ATOM 0 HG13 VAL A 46 -13.302 -1.394 -8.901 1.00 3.22 H new ATOM 0 HG21 VAL A 46 -12.256 -4.087 -10.064 1.00 44.44 H new ATOM 0 HG22 VAL A 46 -11.420 -2.546 -10.370 1.00 44.44 H new ATOM 0 HG23 VAL A 46 -10.531 -3.914 -9.660 1.00 44.44 H new ATOM 772 N ASP A 47 -11.094 -2.310 -5.301 1.00 2.52 N ATOM 773 CA ASP A 47 -11.386 -1.993 -3.879 1.00 4.12 C ATOM 774 C ASP A 47 -10.466 -0.867 -3.337 1.00 31.51 C ATOM 775 O ASP A 47 -10.895 -0.017 -2.541 1.00 53.53 O ATOM 776 CB ASP A 47 -11.227 -3.272 -3.018 1.00 61.15 C ATOM 777 CG ASP A 47 -12.148 -4.411 -3.484 1.00 33.02 C ATOM 778 OD1 ASP A 47 -11.797 -5.112 -4.455 1.00 62.40 O ATOM 779 OD2 ASP A 47 -13.243 -4.590 -2.905 1.00 1.23 O ATOM 0 H ASP A 47 -10.796 -3.274 -5.451 1.00 2.52 H new ATOM 0 HA ASP A 47 -12.413 -1.633 -3.819 1.00 4.12 H new ATOM 0 HB2 ASP A 47 -10.191 -3.607 -3.058 1.00 61.15 H new ATOM 0 HB3 ASP A 47 -11.445 -3.035 -1.977 1.00 61.15 H new ATOM 784 N PHE A 48 -9.205 -0.871 -3.796 1.00 43.45 N ATOM 785 CA PHE A 48 -8.201 0.132 -3.393 1.00 32.05 C ATOM 786 C PHE A 48 -8.482 1.511 -4.041 1.00 4.50 C ATOM 787 O PHE A 48 -8.205 2.553 -3.441 1.00 60.34 O ATOM 788 CB PHE A 48 -6.763 -0.353 -3.721 1.00 52.23 C ATOM 789 CG PHE A 48 -5.709 0.429 -2.942 1.00 63.34 C ATOM 790 CD1 PHE A 48 -5.513 0.154 -1.588 1.00 13.22 C ATOM 791 CD2 PHE A 48 -4.973 1.467 -3.520 1.00 50.23 C ATOM 792 CE1 PHE A 48 -4.613 0.874 -0.840 1.00 63.12 C ATOM 793 CE2 PHE A 48 -4.075 2.198 -2.761 1.00 21.41 C ATOM 794 CZ PHE A 48 -3.896 1.895 -1.418 1.00 72.51 C ATOM 0 H PHE A 48 -8.851 -1.565 -4.454 1.00 43.45 H new ATOM 0 HA PHE A 48 -8.278 0.254 -2.313 1.00 32.05 H new ATOM 0 HB2 PHE A 48 -6.675 -1.414 -3.487 1.00 52.23 H new ATOM 0 HB3 PHE A 48 -6.578 -0.246 -4.790 1.00 52.23 H new ATOM 0 HD1 PHE A 48 -6.078 -0.638 -1.120 1.00 13.22 H new ATOM 0 HD2 PHE A 48 -5.106 1.701 -4.566 1.00 50.23 H new ATOM 0 HE1 PHE A 48 -4.468 0.638 0.204 1.00 63.12 H new ATOM 0 HE2 PHE A 48 -3.514 3.003 -3.213 1.00 21.41 H new ATOM 0 HZ PHE A 48 -3.193 2.462 -0.826 1.00 72.51 H new ATOM 804 N ASN A 49 -9.018 1.502 -5.279 1.00 1.33 N ATOM 805 CA ASN A 49 -9.402 2.736 -6.003 1.00 3.32 C ATOM 806 C ASN A 49 -10.583 3.450 -5.310 1.00 0.15 C ATOM 807 O ASN A 49 -10.686 4.672 -5.380 1.00 43.31 O ATOM 808 CB ASN A 49 -9.725 2.438 -7.498 1.00 51.43 C ATOM 809 CG ASN A 49 -8.488 2.306 -8.401 1.00 2.24 C ATOM 810 OD1 ASN A 49 -7.388 1.776 -7.889 1.00 71.01 O flip ATOM 811 ND2 ASN A 49 -8.525 2.666 -9.570 1.00 14.20 N flip ATOM 0 H ASN A 49 -9.197 0.646 -5.804 1.00 1.33 H new ATOM 0 HA ASN A 49 -8.546 3.411 -5.977 1.00 3.32 H new ATOM 0 HB2 ASN A 49 -10.302 1.515 -7.555 1.00 51.43 H new ATOM 0 HB3 ASN A 49 -10.359 3.235 -7.886 1.00 51.43 H new ATOM 0 HD21 ASN A 49 -9.379 3.073 -9.952 1.00 14.20 H new ATOM 0 HD22 ASN A 49 -7.702 2.559 -10.163 1.00 14.20 H new ATOM 818 N GLU A 50 -11.457 2.670 -4.644 1.00 0.30 N ATOM 819 CA GLU A 50 -12.534 3.218 -3.790 1.00 75.13 C ATOM 820 C GLU A 50 -11.946 3.919 -2.532 1.00 34.05 C ATOM 821 O GLU A 50 -12.433 4.982 -2.120 1.00 54.43 O ATOM 822 CB GLU A 50 -13.519 2.087 -3.390 1.00 14.42 C ATOM 823 CG GLU A 50 -14.719 2.548 -2.528 1.00 2.11 C ATOM 824 CD GLU A 50 -15.719 1.423 -2.214 1.00 42.55 C ATOM 825 OE1 GLU A 50 -15.329 0.444 -1.547 1.00 54.51 O ATOM 826 OE2 GLU A 50 -16.897 1.510 -2.635 1.00 33.32 O ATOM 0 H GLU A 50 -11.439 1.651 -4.681 1.00 0.30 H new ATOM 0 HA GLU A 50 -13.081 3.971 -4.358 1.00 75.13 H new ATOM 0 HB2 GLU A 50 -13.900 1.618 -4.297 1.00 14.42 H new ATOM 0 HB3 GLU A 50 -12.969 1.322 -2.843 1.00 14.42 H new ATOM 0 HG2 GLU A 50 -14.345 2.962 -1.592 1.00 2.11 H new ATOM 0 HG3 GLU A 50 -15.241 3.352 -3.047 1.00 2.11 H new ATOM 833 N MET A 51 -10.890 3.316 -1.941 1.00 13.14 N ATOM 834 CA MET A 51 -10.153 3.907 -0.792 1.00 15.14 C ATOM 835 C MET A 51 -9.520 5.278 -1.167 1.00 3.21 C ATOM 836 O MET A 51 -9.782 6.296 -0.509 1.00 13.04 O ATOM 837 CB MET A 51 -9.062 2.916 -0.280 1.00 21.33 C ATOM 838 CG MET A 51 -8.141 3.475 0.824 1.00 53.44 C ATOM 839 SD MET A 51 -9.057 4.009 2.287 1.00 21.13 S ATOM 840 CE MET A 51 -7.796 4.872 3.225 1.00 2.24 C ATOM 0 H MET A 51 -10.524 2.413 -2.241 1.00 13.14 H new ATOM 0 HA MET A 51 -10.868 4.084 0.011 1.00 15.14 H new ATOM 0 HB2 MET A 51 -9.555 2.020 0.098 1.00 21.33 H new ATOM 0 HB3 MET A 51 -8.446 2.609 -1.125 1.00 21.33 H new ATOM 0 HG2 MET A 51 -7.418 2.711 1.111 1.00 53.44 H new ATOM 0 HG3 MET A 51 -7.574 4.317 0.427 1.00 53.44 H new ATOM 0 HE1 MET A 51 -8.227 5.252 4.151 1.00 2.24 H new ATOM 0 HE2 MET A 51 -6.982 4.185 3.459 1.00 2.24 H new ATOM 0 HE3 MET A 51 -7.410 5.704 2.636 1.00 2.24 H new ATOM 850 N MET A 52 -8.714 5.289 -2.253 1.00 50.21 N ATOM 851 CA MET A 52 -7.993 6.507 -2.708 1.00 12.05 C ATOM 852 C MET A 52 -8.938 7.530 -3.387 1.00 35.41 C ATOM 853 O MET A 52 -8.561 8.689 -3.567 1.00 54.21 O ATOM 854 CB MET A 52 -6.793 6.124 -3.630 1.00 24.23 C ATOM 855 CG MET A 52 -7.155 5.595 -5.030 1.00 64.55 C ATOM 856 SD MET A 52 -7.679 6.902 -6.164 1.00 50.21 S ATOM 857 CE MET A 52 -8.108 5.998 -7.645 1.00 63.15 C ATOM 0 H MET A 52 -8.544 4.468 -2.834 1.00 50.21 H new ATOM 0 HA MET A 52 -7.594 7.002 -1.823 1.00 12.05 H new ATOM 0 HB2 MET A 52 -6.158 7.002 -3.749 1.00 24.23 H new ATOM 0 HB3 MET A 52 -6.197 5.366 -3.121 1.00 24.23 H new ATOM 0 HG2 MET A 52 -6.292 5.079 -5.452 1.00 64.55 H new ATOM 0 HG3 MET A 52 -7.953 4.859 -4.939 1.00 64.55 H new ATOM 0 HE1 MET A 52 -8.444 6.695 -8.412 1.00 63.15 H new ATOM 0 HE2 MET A 52 -7.234 5.455 -8.006 1.00 63.15 H new ATOM 0 HE3 MET A 52 -8.907 5.292 -7.421 1.00 63.15 H new ATOM 867 N SER A 53 -10.161 7.083 -3.777 1.00 10.01 N ATOM 868 CA SER A 53 -11.230 7.984 -4.290 1.00 51.33 C ATOM 869 C SER A 53 -11.594 9.037 -3.238 1.00 54.20 C ATOM 870 O SER A 53 -11.620 10.247 -3.508 1.00 41.14 O ATOM 871 CB SER A 53 -12.513 7.196 -4.636 1.00 62.44 C ATOM 872 OG SER A 53 -13.480 8.025 -5.263 1.00 43.11 O ATOM 0 H SER A 53 -10.433 6.100 -3.746 1.00 10.01 H new ATOM 0 HA SER A 53 -10.840 8.461 -5.189 1.00 51.33 H new ATOM 0 HB2 SER A 53 -12.264 6.364 -5.295 1.00 62.44 H new ATOM 0 HB3 SER A 53 -12.934 6.768 -3.727 1.00 62.44 H new ATOM 0 HG SER A 53 -14.279 7.497 -5.470 1.00 43.11 H new ATOM 878 N LYS A 54 -11.877 8.528 -2.034 1.00 4.44 N ATOM 879 CA LYS A 54 -12.271 9.339 -0.881 1.00 61.14 C ATOM 880 C LYS A 54 -11.118 10.266 -0.425 1.00 32.03 C ATOM 881 O LYS A 54 -11.314 11.468 -0.212 1.00 34.44 O ATOM 882 CB LYS A 54 -12.706 8.401 0.272 1.00 3.42 C ATOM 883 CG LYS A 54 -13.266 9.148 1.487 1.00 31.13 C ATOM 884 CD LYS A 54 -13.650 8.221 2.660 1.00 40.41 C ATOM 885 CE LYS A 54 -14.084 9.005 3.909 1.00 75.23 C ATOM 886 NZ LYS A 54 -13.000 9.882 4.414 1.00 61.25 N ATOM 0 H LYS A 54 -11.838 7.529 -1.832 1.00 4.44 H new ATOM 0 HA LYS A 54 -13.106 9.978 -1.167 1.00 61.14 H new ATOM 0 HB2 LYS A 54 -13.461 7.708 -0.099 1.00 3.42 H new ATOM 0 HB3 LYS A 54 -11.851 7.802 0.586 1.00 3.42 H new ATOM 0 HG2 LYS A 54 -12.525 9.869 1.832 1.00 31.13 H new ATOM 0 HG3 LYS A 54 -14.145 9.715 1.181 1.00 31.13 H new ATOM 0 HD2 LYS A 54 -14.460 7.562 2.348 1.00 40.41 H new ATOM 0 HD3 LYS A 54 -12.801 7.585 2.910 1.00 40.41 H new ATOM 0 HE2 LYS A 54 -14.960 9.609 3.672 1.00 75.23 H new ATOM 0 HE3 LYS A 54 -14.381 8.307 4.692 1.00 75.23 H new ATOM 0 HZ1 LYS A 54 -13.140 10.057 5.430 1.00 61.25 H new ATOM 0 HZ2 LYS A 54 -12.081 9.418 4.266 1.00 61.25 H new ATOM 0 HZ3 LYS A 54 -13.018 10.787 3.901 1.00 61.25 H new ATOM 900 N GLU A 55 -9.911 9.686 -0.290 1.00 1.12 N ATOM 901 CA GLU A 55 -8.697 10.408 0.159 1.00 45.20 C ATOM 902 C GLU A 55 -7.430 9.838 -0.537 1.00 22.30 C ATOM 903 O GLU A 55 -7.059 8.668 -0.360 1.00 14.42 O ATOM 904 CB GLU A 55 -8.607 10.365 1.711 1.00 61.01 C ATOM 905 CG GLU A 55 -8.784 8.965 2.343 1.00 54.00 C ATOM 906 CD GLU A 55 -9.037 9.028 3.858 1.00 3.20 C ATOM 907 OE1 GLU A 55 -8.063 9.088 4.636 1.00 33.52 O ATOM 908 OE2 GLU A 55 -10.219 9.050 4.274 1.00 63.41 O ATOM 0 H GLU A 55 -9.745 8.699 -0.489 1.00 1.12 H new ATOM 0 HA GLU A 55 -8.761 11.456 -0.135 1.00 45.20 H new ATOM 0 HB2 GLU A 55 -7.638 10.763 2.014 1.00 61.01 H new ATOM 0 HB3 GLU A 55 -9.367 11.030 2.121 1.00 61.01 H new ATOM 0 HG2 GLU A 55 -9.618 8.455 1.860 1.00 54.00 H new ATOM 0 HG3 GLU A 55 -7.892 8.369 2.152 1.00 54.00 H new ATOM 915 N GLN A 56 -6.789 10.697 -1.351 1.00 75.22 N ATOM 916 CA GLN A 56 -5.682 10.321 -2.252 1.00 21.43 C ATOM 917 C GLN A 56 -4.323 10.260 -1.516 1.00 63.41 C ATOM 918 O GLN A 56 -4.047 11.065 -0.622 1.00 63.22 O ATOM 919 CB GLN A 56 -5.603 11.347 -3.418 1.00 34.22 C ATOM 920 CG GLN A 56 -6.918 11.514 -4.213 1.00 11.41 C ATOM 921 CD GLN A 56 -6.857 12.611 -5.285 1.00 61.32 C ATOM 922 OE1 GLN A 56 -6.130 13.587 -5.153 1.00 72.53 O ATOM 923 NE2 GLN A 56 -7.622 12.465 -6.348 1.00 42.40 N ATOM 0 H GLN A 56 -7.029 11.687 -1.403 1.00 75.22 H new ATOM 0 HA GLN A 56 -5.887 9.322 -2.636 1.00 21.43 H new ATOM 0 HB2 GLN A 56 -5.312 12.316 -3.013 1.00 34.22 H new ATOM 0 HB3 GLN A 56 -4.815 11.038 -4.104 1.00 34.22 H new ATOM 0 HG2 GLN A 56 -7.167 10.566 -4.690 1.00 11.41 H new ATOM 0 HG3 GLN A 56 -7.726 11.742 -3.518 1.00 11.41 H new ATOM 0 HE21 GLN A 56 -8.220 11.643 -6.437 1.00 42.40 H new ATOM 0 HE22 GLN A 56 -7.616 13.173 -7.082 1.00 42.40 H new ATOM 932 N PHE A 57 -3.470 9.304 -1.927 1.00 3.44 N ATOM 933 CA PHE A 57 -2.079 9.165 -1.426 1.00 35.21 C ATOM 934 C PHE A 57 -1.086 9.778 -2.443 1.00 25.23 C ATOM 935 O PHE A 57 -1.440 10.010 -3.607 1.00 65.10 O ATOM 936 CB PHE A 57 -1.746 7.668 -1.185 1.00 1.00 C ATOM 937 CG PHE A 57 -2.723 6.965 -0.234 1.00 75.11 C ATOM 938 CD1 PHE A 57 -2.501 6.946 1.146 1.00 41.25 C ATOM 939 CD2 PHE A 57 -3.883 6.344 -0.721 1.00 43.50 C ATOM 940 CE1 PHE A 57 -3.390 6.320 1.999 1.00 43.42 C ATOM 941 CE2 PHE A 57 -4.770 5.720 0.137 1.00 13.43 C ATOM 942 CZ PHE A 57 -4.525 5.712 1.496 1.00 24.53 C ATOM 0 H PHE A 57 -3.722 8.599 -2.620 1.00 3.44 H new ATOM 0 HA PHE A 57 -1.988 9.700 -0.481 1.00 35.21 H new ATOM 0 HB2 PHE A 57 -1.745 7.146 -2.142 1.00 1.00 H new ATOM 0 HB3 PHE A 57 -0.738 7.590 -0.779 1.00 1.00 H new ATOM 0 HD1 PHE A 57 -1.623 7.427 1.551 1.00 41.25 H new ATOM 0 HD2 PHE A 57 -4.086 6.353 -1.782 1.00 43.50 H new ATOM 0 HE1 PHE A 57 -3.197 6.306 3.062 1.00 43.42 H new ATOM 0 HE2 PHE A 57 -5.654 5.239 -0.256 1.00 13.43 H new ATOM 0 HZ PHE A 57 -5.221 5.230 2.167 1.00 24.53 H new ATOM 952 N ASN A 58 0.152 10.038 -1.991 1.00 13.21 N ATOM 953 CA ASN A 58 1.238 10.556 -2.865 1.00 42.23 C ATOM 954 C ASN A 58 1.712 9.475 -3.868 1.00 13.12 C ATOM 955 O ASN A 58 1.613 8.285 -3.578 1.00 23.10 O ATOM 956 CB ASN A 58 2.429 11.036 -1.998 1.00 20.10 C ATOM 957 CG ASN A 58 2.082 12.209 -1.075 1.00 70.35 C ATOM 958 OD1 ASN A 58 0.930 12.423 -0.695 1.00 25.13 O ATOM 959 ND2 ASN A 58 3.081 12.963 -0.678 1.00 2.12 N ATOM 0 H ASN A 58 0.435 9.900 -1.021 1.00 13.21 H new ATOM 0 HA ASN A 58 0.845 11.397 -3.436 1.00 42.23 H new ATOM 0 HB2 ASN A 58 2.787 10.202 -1.394 1.00 20.10 H new ATOM 0 HB3 ASN A 58 3.249 11.330 -2.653 1.00 20.10 H new ATOM 0 HD21 ASN A 58 2.910 13.743 -0.043 1.00 2.12 H new ATOM 0 HD22 ASN A 58 4.028 12.769 -1.004 1.00 2.12 H new ATOM 966 N GLU A 59 2.250 9.908 -5.029 1.00 50.25 N ATOM 967 CA GLU A 59 2.688 8.986 -6.117 1.00 2.01 C ATOM 968 C GLU A 59 3.820 8.015 -5.670 1.00 41.34 C ATOM 969 O GLU A 59 3.872 6.867 -6.123 1.00 41.13 O ATOM 970 CB GLU A 59 3.132 9.787 -7.372 1.00 62.11 C ATOM 971 CG GLU A 59 4.275 10.805 -7.132 1.00 54.32 C ATOM 972 CD GLU A 59 4.904 11.329 -8.435 1.00 70.22 C ATOM 973 OE1 GLU A 59 4.196 11.981 -9.232 1.00 65.14 O ATOM 974 OE2 GLU A 59 6.092 11.031 -8.701 1.00 31.21 O ATOM 0 H GLU A 59 2.395 10.895 -5.244 1.00 50.25 H new ATOM 0 HA GLU A 59 1.823 8.373 -6.368 1.00 2.01 H new ATOM 0 HB2 GLU A 59 3.450 9.082 -8.140 1.00 62.11 H new ATOM 0 HB3 GLU A 59 2.268 10.321 -7.767 1.00 62.11 H new ATOM 0 HG2 GLU A 59 3.888 11.647 -6.559 1.00 54.32 H new ATOM 0 HG3 GLU A 59 5.049 10.336 -6.525 1.00 54.32 H new ATOM 981 N ALA A 60 4.710 8.496 -4.783 1.00 54.13 N ATOM 982 CA ALA A 60 5.807 7.682 -4.197 1.00 0.40 C ATOM 983 C ALA A 60 5.261 6.565 -3.271 1.00 55.32 C ATOM 984 O ALA A 60 5.801 5.455 -3.231 1.00 22.21 O ATOM 985 CB ALA A 60 6.790 8.587 -3.436 1.00 43.42 C ATOM 0 H ALA A 60 4.695 9.459 -4.448 1.00 54.13 H new ATOM 0 HA ALA A 60 6.336 7.194 -5.016 1.00 0.40 H new ATOM 0 HB1 ALA A 60 7.589 7.980 -3.011 1.00 43.42 H new ATOM 0 HB2 ALA A 60 7.216 9.319 -4.122 1.00 43.42 H new ATOM 0 HB3 ALA A 60 6.262 9.105 -2.635 1.00 43.42 H new ATOM 991 N GLN A 61 4.171 6.884 -2.547 1.00 4.22 N ATOM 992 CA GLN A 61 3.438 5.917 -1.700 1.00 4.25 C ATOM 993 C GLN A 61 2.758 4.842 -2.573 1.00 32.34 C ATOM 994 O GLN A 61 2.922 3.649 -2.337 1.00 12.23 O ATOM 995 CB GLN A 61 2.362 6.654 -0.862 1.00 33.53 C ATOM 996 CG GLN A 61 2.897 7.776 0.052 1.00 34.10 C ATOM 997 CD GLN A 61 1.802 8.466 0.883 1.00 64.32 C ATOM 998 OE1 GLN A 61 0.785 7.728 1.298 1.00 53.11 O flip ATOM 999 NE2 GLN A 61 1.877 9.653 1.171 1.00 1.43 N flip ATOM 0 H GLN A 61 3.771 7.822 -2.532 1.00 4.22 H new ATOM 0 HA GLN A 61 4.152 5.435 -1.033 1.00 4.25 H new ATOM 0 HB2 GLN A 61 1.625 7.081 -1.542 1.00 33.53 H new ATOM 0 HB3 GLN A 61 1.840 5.922 -0.245 1.00 33.53 H new ATOM 0 HG2 GLN A 61 3.645 7.359 0.726 1.00 34.10 H new ATOM 0 HG3 GLN A 61 3.402 8.523 -0.561 1.00 34.10 H new ATOM 0 HE21 GLN A 61 2.667 10.208 0.843 1.00 1.43 H new ATOM 0 HE22 GLN A 61 1.149 10.087 1.739 1.00 1.43 H new ATOM 1008 N LEU A 62 2.013 5.312 -3.595 1.00 72.33 N ATOM 1009 CA LEU A 62 1.266 4.451 -4.540 1.00 61.51 C ATOM 1010 C LEU A 62 2.197 3.493 -5.312 1.00 10.55 C ATOM 1011 O LEU A 62 1.806 2.377 -5.618 1.00 53.22 O ATOM 1012 CB LEU A 62 0.455 5.325 -5.530 1.00 44.34 C ATOM 1013 CG LEU A 62 -0.670 6.202 -4.890 1.00 50.22 C ATOM 1014 CD1 LEU A 62 -1.306 7.160 -5.926 1.00 3.31 C ATOM 1015 CD2 LEU A 62 -1.748 5.318 -4.201 1.00 13.34 C ATOM 0 H LEU A 62 1.911 6.308 -3.790 1.00 72.33 H new ATOM 0 HA LEU A 62 0.582 3.837 -3.954 1.00 61.51 H new ATOM 0 HB2 LEU A 62 1.147 5.981 -6.058 1.00 44.34 H new ATOM 0 HB3 LEU A 62 0.002 4.672 -6.276 1.00 44.34 H new ATOM 0 HG LEU A 62 -0.205 6.819 -4.121 1.00 50.22 H new ATOM 0 HD11 LEU A 62 -2.083 7.753 -5.444 1.00 3.31 H new ATOM 0 HD12 LEU A 62 -0.540 7.823 -6.327 1.00 3.31 H new ATOM 0 HD13 LEU A 62 -1.744 6.579 -6.738 1.00 3.31 H new ATOM 0 HD21 LEU A 62 -2.517 5.956 -3.765 1.00 13.34 H new ATOM 0 HD22 LEU A 62 -2.201 4.655 -4.939 1.00 13.34 H new ATOM 0 HD23 LEU A 62 -1.283 4.722 -3.416 1.00 13.34 H new ATOM 1027 N ALA A 63 3.426 3.963 -5.610 1.00 20.11 N ATOM 1028 CA ALA A 63 4.488 3.150 -6.251 1.00 4.31 C ATOM 1029 C ALA A 63 4.818 1.885 -5.423 1.00 53.21 C ATOM 1030 O ALA A 63 4.857 0.773 -5.963 1.00 41.44 O ATOM 1031 CB ALA A 63 5.747 4.007 -6.462 1.00 62.22 C ATOM 0 H ALA A 63 3.714 4.921 -5.413 1.00 20.11 H new ATOM 0 HA ALA A 63 4.119 2.814 -7.220 1.00 4.31 H new ATOM 0 HB1 ALA A 63 6.523 3.404 -6.933 1.00 62.22 H new ATOM 0 HB2 ALA A 63 5.507 4.855 -7.104 1.00 62.22 H new ATOM 0 HB3 ALA A 63 6.105 4.371 -5.499 1.00 62.22 H new ATOM 1037 N LEU A 64 5.026 2.084 -4.104 1.00 62.33 N ATOM 1038 CA LEU A 64 5.245 0.986 -3.137 1.00 4.40 C ATOM 1039 C LEU A 64 4.014 0.048 -3.050 1.00 65.21 C ATOM 1040 O LEU A 64 4.159 -1.168 -3.066 1.00 64.11 O ATOM 1041 CB LEU A 64 5.550 1.562 -1.728 1.00 42.40 C ATOM 1042 CG LEU A 64 5.764 0.503 -0.592 1.00 12.12 C ATOM 1043 CD1 LEU A 64 7.029 -0.355 -0.835 1.00 74.02 C ATOM 1044 CD2 LEU A 64 5.786 1.161 0.802 1.00 10.32 C ATOM 0 H LEU A 64 5.047 3.011 -3.679 1.00 62.33 H new ATOM 0 HA LEU A 64 6.097 0.406 -3.491 1.00 4.40 H new ATOM 0 HB2 LEU A 64 6.444 2.182 -1.795 1.00 42.40 H new ATOM 0 HB3 LEU A 64 4.729 2.218 -1.438 1.00 42.40 H new ATOM 0 HG LEU A 64 4.908 -0.172 -0.620 1.00 12.12 H new ATOM 0 HD11 LEU A 64 7.141 -1.076 -0.025 1.00 74.02 H new ATOM 0 HD12 LEU A 64 6.932 -0.885 -1.782 1.00 74.02 H new ATOM 0 HD13 LEU A 64 7.906 0.291 -0.869 1.00 74.02 H new ATOM 0 HD21 LEU A 64 5.936 0.396 1.563 1.00 10.32 H new ATOM 0 HD22 LEU A 64 6.599 1.885 0.850 1.00 10.32 H new ATOM 0 HD23 LEU A 64 4.838 1.668 0.980 1.00 10.32 H new ATOM 1056 N ILE A 65 2.815 0.646 -2.949 1.00 35.23 N ATOM 1057 CA ILE A 65 1.532 -0.094 -2.820 1.00 23.33 C ATOM 1058 C ILE A 65 1.281 -1.049 -4.024 1.00 1.43 C ATOM 1059 O ILE A 65 0.855 -2.195 -3.841 1.00 2.43 O ATOM 1060 CB ILE A 65 0.340 0.923 -2.643 1.00 73.40 C ATOM 1061 CG1 ILE A 65 0.515 1.740 -1.310 1.00 40.11 C ATOM 1062 CG2 ILE A 65 -1.036 0.211 -2.684 1.00 55.33 C ATOM 1063 CD1 ILE A 65 -0.450 2.900 -1.122 1.00 3.54 C ATOM 0 H ILE A 65 2.700 1.659 -2.954 1.00 35.23 H new ATOM 0 HA ILE A 65 1.596 -0.723 -1.932 1.00 23.33 H new ATOM 0 HB ILE A 65 0.365 1.617 -3.483 1.00 73.40 H new ATOM 0 HG12 ILE A 65 0.403 1.057 -0.468 1.00 40.11 H new ATOM 0 HG13 ILE A 65 1.533 2.127 -1.273 1.00 40.11 H new ATOM 0 HG21 ILE A 65 -1.830 0.947 -2.558 1.00 55.33 H new ATOM 0 HG22 ILE A 65 -1.156 -0.293 -3.643 1.00 55.33 H new ATOM 0 HG23 ILE A 65 -1.090 -0.522 -1.879 1.00 55.33 H new ATOM 0 HD11 ILE A 65 -0.243 3.395 -0.173 1.00 3.54 H new ATOM 0 HD12 ILE A 65 -0.326 3.612 -1.938 1.00 3.54 H new ATOM 0 HD13 ILE A 65 -1.474 2.525 -1.120 1.00 3.54 H new ATOM 1075 N ARG A 66 1.558 -0.562 -5.248 1.00 74.51 N ATOM 1076 CA ARG A 66 1.475 -1.376 -6.488 1.00 44.53 C ATOM 1077 C ARG A 66 2.490 -2.538 -6.448 1.00 73.15 C ATOM 1078 O ARG A 66 2.142 -3.682 -6.722 1.00 33.02 O ATOM 1079 CB ARG A 66 1.744 -0.479 -7.728 1.00 22.44 C ATOM 1080 CG ARG A 66 0.692 0.625 -7.957 1.00 1.51 C ATOM 1081 CD ARG A 66 1.098 1.618 -9.057 1.00 25.42 C ATOM 1082 NE ARG A 66 0.080 2.669 -9.228 1.00 34.34 N ATOM 1083 CZ ARG A 66 0.309 3.962 -9.307 1.00 32.42 C ATOM 1084 NH1 ARG A 66 1.513 4.445 -9.245 1.00 55.10 N ATOM 1085 NH2 ARG A 66 -0.682 4.771 -9.474 1.00 63.33 N ATOM 0 H ARG A 66 1.845 0.403 -5.411 1.00 74.51 H new ATOM 0 HA ARG A 66 0.472 -1.797 -6.559 1.00 44.53 H new ATOM 0 HB2 ARG A 66 2.723 -0.013 -7.619 1.00 22.44 H new ATOM 0 HB3 ARG A 66 1.789 -1.111 -8.615 1.00 22.44 H new ATOM 0 HG2 ARG A 66 -0.259 0.164 -8.224 1.00 1.51 H new ATOM 0 HG3 ARG A 66 0.533 1.168 -7.025 1.00 1.51 H new ATOM 0 HD2 ARG A 66 2.056 2.073 -8.804 1.00 25.42 H new ATOM 0 HD3 ARG A 66 1.237 1.086 -9.998 1.00 25.42 H new ATOM 0 HE ARG A 66 -0.892 2.366 -9.291 1.00 34.34 H new ATOM 0 HH11 ARG A 66 2.309 3.817 -9.132 1.00 55.10 H new ATOM 0 HH12 ARG A 66 1.662 5.452 -9.309 1.00 55.10 H new ATOM 0 HH21 ARG A 66 -1.632 4.406 -9.543 1.00 63.33 H new ATOM 0 HH22 ARG A 66 -0.515 5.775 -9.537 1.00 63.33 H new ATOM 1099 N ASP A 67 3.732 -2.202 -6.052 1.00 3.35 N ATOM 1100 CA ASP A 67 4.861 -3.154 -5.955 1.00 22.31 C ATOM 1101 C ASP A 67 4.540 -4.343 -4.998 1.00 23.34 C ATOM 1102 O ASP A 67 4.752 -5.500 -5.350 1.00 72.32 O ATOM 1103 CB ASP A 67 6.119 -2.380 -5.486 1.00 33.12 C ATOM 1104 CG ASP A 67 7.402 -3.215 -5.512 1.00 72.04 C ATOM 1105 OD1 ASP A 67 8.035 -3.313 -6.590 1.00 14.43 O ATOM 1106 OD2 ASP A 67 7.771 -3.799 -4.472 1.00 52.01 O ATOM 0 H ASP A 67 3.986 -1.250 -5.786 1.00 3.35 H new ATOM 0 HA ASP A 67 5.042 -3.593 -6.936 1.00 22.31 H new ATOM 0 HB2 ASP A 67 6.253 -1.504 -6.121 1.00 33.12 H new ATOM 0 HB3 ASP A 67 5.954 -2.016 -4.472 1.00 33.12 H new ATOM 1111 N ILE A 68 4.019 -4.019 -3.801 1.00 71.24 N ATOM 1112 CA ILE A 68 3.618 -5.010 -2.764 1.00 21.11 C ATOM 1113 C ILE A 68 2.484 -5.944 -3.274 1.00 0.24 C ATOM 1114 O ILE A 68 2.529 -7.165 -3.079 1.00 41.02 O ATOM 1115 CB ILE A 68 3.154 -4.269 -1.445 1.00 44.10 C ATOM 1116 CG1 ILE A 68 4.335 -3.458 -0.798 1.00 4.53 C ATOM 1117 CG2 ILE A 68 2.531 -5.248 -0.420 1.00 21.53 C ATOM 1118 CD1 ILE A 68 3.945 -2.616 0.416 1.00 4.12 C ATOM 0 H ILE A 68 3.859 -3.053 -3.515 1.00 71.24 H new ATOM 0 HA ILE A 68 4.489 -5.627 -2.543 1.00 21.11 H new ATOM 0 HB ILE A 68 2.377 -3.562 -1.735 1.00 44.10 H new ATOM 0 HG12 ILE A 68 5.117 -4.157 -0.502 1.00 4.53 H new ATOM 0 HG13 ILE A 68 4.764 -2.802 -1.555 1.00 4.53 H new ATOM 0 HG21 ILE A 68 2.226 -4.698 0.470 1.00 21.53 H new ATOM 0 HG22 ILE A 68 1.661 -5.733 -0.862 1.00 21.53 H new ATOM 0 HG23 ILE A 68 3.267 -6.004 -0.145 1.00 21.53 H new ATOM 0 HD11 ILE A 68 4.824 -2.093 0.794 1.00 4.12 H new ATOM 0 HD12 ILE A 68 3.187 -1.889 0.126 1.00 4.12 H new ATOM 0 HD13 ILE A 68 3.546 -3.265 1.196 1.00 4.12 H new ATOM 1130 N ARG A 69 1.466 -5.344 -3.919 1.00 32.44 N ATOM 1131 CA ARG A 69 0.343 -6.089 -4.546 1.00 63.40 C ATOM 1132 C ARG A 69 0.822 -7.031 -5.683 1.00 64.04 C ATOM 1133 O ARG A 69 0.162 -8.017 -5.983 1.00 0.35 O ATOM 1134 CB ARG A 69 -0.760 -5.100 -5.040 1.00 74.42 C ATOM 1135 CG ARG A 69 -1.601 -4.486 -3.896 1.00 21.40 C ATOM 1136 CD ARG A 69 -2.646 -3.468 -4.380 1.00 14.42 C ATOM 1137 NE ARG A 69 -2.012 -2.269 -4.960 1.00 24.13 N ATOM 1138 CZ ARG A 69 -2.611 -1.376 -5.710 1.00 72.32 C ATOM 1139 NH1 ARG A 69 -3.865 -1.480 -6.023 1.00 0.12 N ATOM 1140 NH2 ARG A 69 -1.946 -0.357 -6.132 1.00 30.03 N ATOM 0 H ARG A 69 1.393 -4.332 -4.023 1.00 32.44 H new ATOM 0 HA ARG A 69 -0.093 -6.732 -3.782 1.00 63.40 H new ATOM 0 HB2 ARG A 69 -0.288 -4.296 -5.604 1.00 74.42 H new ATOM 0 HB3 ARG A 69 -1.425 -5.624 -5.727 1.00 74.42 H new ATOM 0 HG2 ARG A 69 -2.108 -5.287 -3.358 1.00 21.40 H new ATOM 0 HG3 ARG A 69 -0.933 -3.999 -3.186 1.00 21.40 H new ATOM 0 HD2 ARG A 69 -3.291 -3.935 -5.124 1.00 14.42 H new ATOM 0 HD3 ARG A 69 -3.283 -3.175 -3.545 1.00 14.42 H new ATOM 0 HE ARG A 69 -1.023 -2.122 -4.760 1.00 24.13 H new ATOM 0 HH11 ARG A 69 -4.411 -2.272 -5.684 1.00 0.12 H new ATOM 0 HH12 ARG A 69 -4.305 -0.770 -6.608 1.00 0.12 H new ATOM 0 HH21 ARG A 69 -0.963 -0.251 -5.882 1.00 30.03 H new ATOM 0 HH22 ARG A 69 -2.403 0.344 -6.716 1.00 30.03 H new ATOM 1154 N ARG A 70 1.955 -6.697 -6.326 1.00 23.32 N ATOM 1155 CA ARG A 70 2.615 -7.581 -7.328 1.00 64.00 C ATOM 1156 C ARG A 70 3.288 -8.827 -6.689 1.00 61.12 C ATOM 1157 O ARG A 70 3.622 -9.772 -7.393 1.00 2.05 O ATOM 1158 CB ARG A 70 3.630 -6.772 -8.180 1.00 54.02 C ATOM 1159 CG ARG A 70 2.965 -5.698 -9.063 1.00 55.54 C ATOM 1160 CD ARG A 70 3.967 -4.861 -9.864 1.00 32.12 C ATOM 1161 NE ARG A 70 3.286 -3.844 -10.685 1.00 43.31 N ATOM 1162 CZ ARG A 70 3.872 -3.038 -11.541 1.00 3.31 C ATOM 1163 NH1 ARG A 70 5.160 -3.033 -11.700 1.00 75.21 N ATOM 1164 NH2 ARG A 70 3.156 -2.213 -12.229 1.00 41.11 N ATOM 0 H ARG A 70 2.443 -5.815 -6.174 1.00 23.32 H new ATOM 0 HA ARG A 70 1.829 -7.962 -7.980 1.00 64.00 H new ATOM 0 HB2 ARG A 70 4.350 -6.292 -7.517 1.00 54.02 H new ATOM 0 HB3 ARG A 70 4.190 -7.459 -8.815 1.00 54.02 H new ATOM 0 HG2 ARG A 70 2.274 -6.183 -9.753 1.00 55.54 H new ATOM 0 HG3 ARG A 70 2.372 -5.036 -8.432 1.00 55.54 H new ATOM 0 HD2 ARG A 70 4.663 -4.373 -9.182 1.00 32.12 H new ATOM 0 HD3 ARG A 70 4.557 -5.514 -10.507 1.00 32.12 H new ATOM 0 HE ARG A 70 2.275 -3.759 -10.580 1.00 43.31 H new ATOM 0 HH11 ARG A 70 5.744 -3.666 -11.153 1.00 75.21 H new ATOM 0 HH12 ARG A 70 5.588 -2.396 -12.372 1.00 75.21 H new ATOM 0 HH21 ARG A 70 2.144 -2.191 -12.106 1.00 41.11 H new ATOM 0 HH22 ARG A 70 3.603 -1.584 -12.896 1.00 41.11 H new ATOM 1178 N ARG A 71 3.552 -8.791 -5.370 1.00 34.45 N ATOM 1179 CA ARG A 71 4.022 -9.986 -4.607 1.00 74.31 C ATOM 1180 C ARG A 71 2.828 -10.873 -4.164 1.00 11.42 C ATOM 1181 O ARG A 71 2.909 -12.105 -4.221 1.00 61.31 O ATOM 1182 CB ARG A 71 4.870 -9.577 -3.361 1.00 4.11 C ATOM 1183 CG ARG A 71 6.340 -9.187 -3.651 1.00 64.10 C ATOM 1184 CD ARG A 71 6.477 -7.946 -4.538 1.00 74.35 C ATOM 1185 NE ARG A 71 7.872 -7.662 -4.892 1.00 35.50 N ATOM 1186 CZ ARG A 71 8.265 -6.846 -5.844 1.00 13.40 C ATOM 1187 NH1 ARG A 71 7.415 -6.209 -6.591 1.00 1.43 N ATOM 1188 NH2 ARG A 71 9.524 -6.656 -6.033 1.00 43.32 N ATOM 0 H ARG A 71 3.451 -7.951 -4.800 1.00 34.45 H new ATOM 0 HA ARG A 71 4.658 -10.562 -5.280 1.00 74.31 H new ATOM 0 HB2 ARG A 71 4.380 -8.736 -2.870 1.00 4.11 H new ATOM 0 HB3 ARG A 71 4.866 -10.406 -2.653 1.00 4.11 H new ATOM 0 HG2 ARG A 71 6.854 -9.008 -2.706 1.00 64.10 H new ATOM 0 HG3 ARG A 71 6.842 -10.026 -4.133 1.00 64.10 H new ATOM 0 HD2 ARG A 71 5.896 -8.088 -5.449 1.00 74.35 H new ATOM 0 HD3 ARG A 71 6.054 -7.085 -4.021 1.00 74.35 H new ATOM 0 HE ARG A 71 8.597 -8.137 -4.355 1.00 35.50 H new ATOM 0 HH11 ARG A 71 6.413 -6.336 -6.446 1.00 1.43 H new ATOM 0 HH12 ARG A 71 7.749 -5.582 -7.323 1.00 1.43 H new ATOM 0 HH21 ARG A 71 10.206 -7.137 -5.446 1.00 43.32 H new ATOM 0 HH22 ARG A 71 9.840 -6.025 -6.769 1.00 43.32 H new