USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 413 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 25 THR OG1 : rot -101:sc= -0.22 USER MOD Set 1.2: A 28 GLN : amide:sc= 1.41 K(o=1.2,f=-1.9!) USER MOD Single : A 23 THR OG1 : rot -36:sc= 0.0724 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -1.16 K(o=-1.2,f=-0.52) USER MOD Single : A 35 LYS NZ :NH3+ -116:sc= 0.203 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot -10:sc= 0.895 USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=-0.084) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.0808 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 MET CE :methyl 171:sc= -2.25! (180deg=-3.03!) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 52 HIS : no HD1:sc= -0.28 X(o=-0.28,f=-0.023) USER MOD Single : A 57 LYS NZ :NH3+ -150:sc= -0.708 (180deg=-1.67!) USER MOD Single : A 58 LYS NZ :NH3+ 148:sc= -4.51! (180deg=-7.32!) USER MOD Single : A 62 GLN : amide:sc= -0.312 X(o=-0.31,f=0) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 ASN : amide:sc= -2.06! X(o=-2.1!,f=-1.9) USER MOD Single : A 68 THR OG1 : rot 81:sc= 1.06 USER MOD ----------------------------------------------------------------- ATOM 301 N THR A 23 10.560 -6.496 -9.652 1.00 0.00 N ATOM 302 CA THR A 23 9.724 -5.327 -9.893 1.00 0.00 C ATOM 303 C THR A 23 8.314 -5.539 -9.355 1.00 0.00 C ATOM 304 O THR A 23 7.998 -6.601 -8.818 1.00 0.00 O ATOM 305 CB THR A 23 9.644 -4.994 -11.395 1.00 0.00 C ATOM 306 OG1 THR A 23 9.142 -6.122 -12.120 1.00 0.00 O ATOM 307 CG2 THR A 23 11.011 -4.603 -11.936 1.00 0.00 C ATOM 0 HA THR A 23 10.188 -4.492 -9.368 1.00 0.00 H new ATOM 0 HB THR A 23 8.966 -4.150 -11.523 1.00 0.00 H new ATOM 0 HG1 THR A 23 9.488 -6.948 -11.721 1.00 0.00 H new ATOM 0 HG21 THR A 23 10.930 -4.372 -12.998 1.00 0.00 H new ATOM 0 HG22 THR A 23 11.377 -3.726 -11.401 1.00 0.00 H new ATOM 0 HG23 THR A 23 11.708 -5.430 -11.797 1.00 0.00 H new ATOM 315 N ILE A 24 7.471 -4.522 -9.502 1.00 0.00 N ATOM 316 CA ILE A 24 6.093 -4.599 -9.032 1.00 0.00 C ATOM 317 C ILE A 24 5.109 -4.479 -10.190 1.00 0.00 C ATOM 318 O ILE A 24 5.425 -3.901 -11.231 1.00 0.00 O ATOM 319 CB ILE A 24 5.789 -3.498 -7.998 1.00 0.00 C ATOM 320 CG1 ILE A 24 6.921 -3.403 -6.974 1.00 0.00 C ATOM 321 CG2 ILE A 24 4.463 -3.774 -7.306 1.00 0.00 C ATOM 322 CD1 ILE A 24 6.802 -2.211 -6.051 1.00 0.00 C ATOM 0 H ILE A 24 7.718 -3.636 -9.942 1.00 0.00 H new ATOM 0 HA ILE A 24 5.975 -5.574 -8.559 1.00 0.00 H new ATOM 0 HB ILE A 24 5.714 -2.543 -8.517 1.00 0.00 H new ATOM 0 HG12 ILE A 24 6.937 -4.315 -6.377 1.00 0.00 H new ATOM 0 HG13 ILE A 24 7.874 -3.350 -7.501 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.262 -2.988 -6.578 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.664 -3.796 -8.047 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.512 -4.736 -6.796 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.638 -2.207 -5.352 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.816 -1.293 -6.639 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.866 -2.272 -5.497 1.00 0.00 H new ATOM 334 N THR A 25 3.913 -5.029 -10.003 1.00 0.00 N ATOM 335 CA THR A 25 2.882 -4.983 -11.032 1.00 0.00 C ATOM 336 C THR A 25 1.804 -3.962 -10.685 1.00 0.00 C ATOM 337 O THR A 25 1.579 -3.633 -9.521 1.00 0.00 O ATOM 338 CB THR A 25 2.223 -6.362 -11.229 1.00 0.00 C ATOM 339 OG1 THR A 25 1.832 -6.903 -9.962 1.00 0.00 O ATOM 340 CG2 THR A 25 3.176 -7.322 -11.924 1.00 0.00 C ATOM 0 H THR A 25 3.635 -5.511 -9.148 1.00 0.00 H new ATOM 0 HA THR A 25 3.373 -4.688 -11.959 1.00 0.00 H new ATOM 0 HB THR A 25 1.341 -6.233 -11.856 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.494 -7.565 -9.671 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.689 -8.289 -12.052 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.449 -6.921 -12.900 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.074 -7.445 -11.318 1.00 0.00 H new ATOM 348 N PRO A 26 1.120 -3.449 -11.718 1.00 0.00 N ATOM 349 CA PRO A 26 0.053 -2.459 -11.547 1.00 0.00 C ATOM 350 C PRO A 26 -1.190 -3.053 -10.893 1.00 0.00 C ATOM 351 O PRO A 26 -2.074 -2.324 -10.444 1.00 0.00 O ATOM 352 CB PRO A 26 -0.256 -2.019 -12.980 1.00 0.00 C ATOM 353 CG PRO A 26 0.156 -3.173 -13.828 1.00 0.00 C ATOM 354 CD PRO A 26 1.335 -3.796 -13.133 1.00 0.00 C ATOM 0 HA PRO A 26 0.356 -1.643 -10.892 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.315 -1.794 -13.105 1.00 0.00 H new ATOM 0 HB3 PRO A 26 0.295 -1.117 -13.245 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.658 -3.890 -13.934 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.424 -2.844 -14.832 1.00 0.00 H new ATOM 0 HD2 PRO A 26 1.365 -4.875 -13.282 1.00 0.00 H new ATOM 0 HD3 PRO A 26 2.278 -3.397 -13.506 1.00 0.00 H new ATOM 362 N GLU A 27 -1.249 -4.380 -10.842 1.00 0.00 N ATOM 363 CA GLU A 27 -2.385 -5.071 -10.242 1.00 0.00 C ATOM 364 C GLU A 27 -2.090 -5.444 -8.792 1.00 0.00 C ATOM 365 O GLU A 27 -3.006 -5.643 -7.994 1.00 0.00 O ATOM 366 CB GLU A 27 -2.728 -6.328 -11.044 1.00 0.00 C ATOM 367 CG GLU A 27 -3.003 -6.056 -12.514 1.00 0.00 C ATOM 368 CD GLU A 27 -3.637 -7.240 -13.217 1.00 0.00 C ATOM 369 OE1 GLU A 27 -2.898 -8.176 -13.587 1.00 0.00 O ATOM 370 OE2 GLU A 27 -4.873 -7.230 -13.397 1.00 0.00 O ATOM 0 H GLU A 27 -0.525 -4.998 -11.208 1.00 0.00 H new ATOM 0 HA GLU A 27 -3.239 -4.394 -10.259 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -1.904 -7.037 -10.962 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -3.603 -6.804 -10.601 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.660 -5.191 -12.603 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.069 -5.799 -13.013 1.00 0.00 H new ATOM 377 N GLN A 28 -0.807 -5.537 -8.460 1.00 0.00 N ATOM 378 CA GLN A 28 -0.392 -5.888 -7.107 1.00 0.00 C ATOM 379 C GLN A 28 -0.334 -4.651 -6.218 1.00 0.00 C ATOM 380 O GLN A 28 -0.732 -4.692 -5.053 1.00 0.00 O ATOM 381 CB GLN A 28 0.974 -6.576 -7.133 1.00 0.00 C ATOM 382 CG GLN A 28 0.901 -8.061 -7.451 1.00 0.00 C ATOM 383 CD GLN A 28 2.270 -8.705 -7.546 1.00 0.00 C ATOM 384 OE1 GLN A 28 2.989 -8.519 -8.528 1.00 0.00 O ATOM 385 NE2 GLN A 28 2.638 -9.468 -6.524 1.00 0.00 N ATOM 0 H GLN A 28 -0.037 -5.374 -9.109 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.130 -6.576 -6.694 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.605 -6.085 -7.874 1.00 0.00 H new ATOM 0 HB3 GLN A 28 1.457 -6.443 -6.165 1.00 0.00 H new ATOM 0 HG2 GLN A 28 0.319 -8.566 -6.680 1.00 0.00 H new ATOM 0 HG3 GLN A 28 0.371 -8.201 -8.393 1.00 0.00 H new ATOM 0 HE21 GLN A 28 2.010 -9.595 -5.730 1.00 0.00 H new ATOM 0 HE22 GLN A 28 3.549 -9.928 -6.533 1.00 0.00 H new ATOM 394 N LEU A 29 0.164 -3.552 -6.773 1.00 0.00 N ATOM 395 CA LEU A 29 0.274 -2.301 -6.030 1.00 0.00 C ATOM 396 C LEU A 29 -1.025 -1.989 -5.294 1.00 0.00 C ATOM 397 O LEU A 29 -1.027 -1.779 -4.081 1.00 0.00 O ATOM 398 CB LEU A 29 0.626 -1.152 -6.976 1.00 0.00 C ATOM 399 CG LEU A 29 2.117 -0.926 -7.231 1.00 0.00 C ATOM 400 CD1 LEU A 29 2.325 -0.135 -8.514 1.00 0.00 C ATOM 401 CD2 LEU A 29 2.757 -0.209 -6.051 1.00 0.00 C ATOM 0 H LEU A 29 0.498 -3.501 -7.735 1.00 0.00 H new ATOM 0 HA LEU A 29 1.070 -2.413 -5.293 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.137 -1.333 -7.933 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.203 -0.232 -6.572 1.00 0.00 H new ATOM 0 HG LEU A 29 2.598 -1.897 -7.345 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.392 0.016 -8.679 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.902 -0.686 -9.354 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.830 0.833 -8.429 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.818 -0.057 -6.250 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.273 0.757 -5.906 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.640 -0.813 -5.151 1.00 0.00 H new ATOM 413 N GLU A 30 -2.128 -1.962 -6.035 1.00 0.00 N ATOM 414 CA GLU A 30 -3.433 -1.677 -5.452 1.00 0.00 C ATOM 415 C GLU A 30 -3.530 -2.237 -4.036 1.00 0.00 C ATOM 416 O GLU A 30 -3.790 -1.502 -3.083 1.00 0.00 O ATOM 417 CB GLU A 30 -4.545 -2.266 -6.322 1.00 0.00 C ATOM 418 CG GLU A 30 -4.296 -2.114 -7.814 1.00 0.00 C ATOM 419 CD GLU A 30 -5.578 -2.124 -8.623 1.00 0.00 C ATOM 420 OE1 GLU A 30 -6.399 -1.200 -8.445 1.00 0.00 O ATOM 421 OE2 GLU A 30 -5.760 -3.055 -9.435 1.00 0.00 O ATOM 0 H GLU A 30 -2.144 -2.134 -7.040 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.553 -0.595 -5.406 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.657 -3.324 -6.087 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.488 -1.782 -6.068 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.763 -1.181 -7.996 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.649 -2.922 -8.155 1.00 0.00 H new ATOM 428 N ILE A 31 -3.321 -3.543 -3.907 1.00 0.00 N ATOM 429 CA ILE A 31 -3.384 -4.202 -2.608 1.00 0.00 C ATOM 430 C ILE A 31 -2.421 -3.557 -1.617 1.00 0.00 C ATOM 431 O ILE A 31 -2.754 -3.362 -0.447 1.00 0.00 O ATOM 432 CB ILE A 31 -3.058 -5.703 -2.722 1.00 0.00 C ATOM 433 CG1 ILE A 31 -3.963 -6.366 -3.762 1.00 0.00 C ATOM 434 CG2 ILE A 31 -3.212 -6.382 -1.369 1.00 0.00 C ATOM 435 CD1 ILE A 31 -3.370 -7.619 -4.367 1.00 0.00 C ATOM 0 H ILE A 31 -3.107 -4.166 -4.686 1.00 0.00 H new ATOM 0 HA ILE A 31 -4.405 -4.087 -2.245 1.00 0.00 H new ATOM 0 HB ILE A 31 -2.023 -5.812 -3.046 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -4.917 -6.613 -3.297 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.172 -5.652 -4.558 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.978 -7.442 -1.465 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -2.530 -5.924 -0.652 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -4.238 -6.267 -1.019 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -4.066 -8.036 -5.095 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -2.430 -7.375 -4.862 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.187 -8.351 -3.581 1.00 0.00 H new ATOM 447 N LEU A 32 -1.225 -3.226 -2.093 1.00 0.00 N ATOM 448 CA LEU A 32 -0.212 -2.601 -1.250 1.00 0.00 C ATOM 449 C LEU A 32 -0.671 -1.225 -0.777 1.00 0.00 C ATOM 450 O LEU A 32 -0.572 -0.900 0.406 1.00 0.00 O ATOM 451 CB LEU A 32 1.108 -2.476 -2.012 1.00 0.00 C ATOM 452 CG LEU A 32 1.668 -3.772 -2.601 1.00 0.00 C ATOM 453 CD1 LEU A 32 2.894 -3.484 -3.453 1.00 0.00 C ATOM 454 CD2 LEU A 32 2.005 -4.759 -1.494 1.00 0.00 C ATOM 0 H LEU A 32 -0.934 -3.380 -3.058 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.061 -3.234 -0.376 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.970 -1.761 -2.823 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.854 -2.054 -1.339 1.00 0.00 H new ATOM 0 HG LEU A 32 0.905 -4.219 -3.238 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.279 -4.417 -3.864 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.621 -2.814 -4.268 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.662 -3.014 -2.839 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.402 -5.675 -1.932 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.751 -4.321 -0.831 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.104 -4.989 -0.925 1.00 0.00 H new ATOM 466 N TYR A 33 -1.176 -0.423 -1.708 1.00 0.00 N ATOM 467 CA TYR A 33 -1.650 0.918 -1.386 1.00 0.00 C ATOM 468 C TYR A 33 -2.788 0.864 -0.371 1.00 0.00 C ATOM 469 O TYR A 33 -2.789 1.601 0.614 1.00 0.00 O ATOM 470 CB TYR A 33 -2.117 1.634 -2.654 1.00 0.00 C ATOM 471 CG TYR A 33 -0.986 2.216 -3.472 1.00 0.00 C ATOM 472 CD1 TYR A 33 -0.154 3.196 -2.944 1.00 0.00 C ATOM 473 CD2 TYR A 33 -0.750 1.788 -4.772 1.00 0.00 C ATOM 474 CE1 TYR A 33 0.881 3.731 -3.687 1.00 0.00 C ATOM 475 CE2 TYR A 33 0.283 2.316 -5.522 1.00 0.00 C ATOM 476 CZ TYR A 33 1.095 3.288 -4.976 1.00 0.00 C ATOM 477 OH TYR A 33 2.124 3.818 -5.720 1.00 0.00 O ATOM 0 H TYR A 33 -1.268 -0.678 -2.691 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.821 1.473 -0.947 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.678 0.932 -3.272 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -2.803 2.434 -2.377 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.319 3.545 -1.936 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.385 1.029 -5.204 1.00 0.00 H new ATOM 0 HE1 TYR A 33 1.519 4.492 -3.261 1.00 0.00 H new ATOM 0 HE2 TYR A 33 0.454 1.969 -6.531 1.00 0.00 H new ATOM 0 HH TYR A 33 2.138 3.397 -6.605 1.00 0.00 H new ATOM 487 N GLN A 34 -3.753 -0.015 -0.620 1.00 0.00 N ATOM 488 CA GLN A 34 -4.897 -0.165 0.272 1.00 0.00 C ATOM 489 C GLN A 34 -4.442 -0.490 1.691 1.00 0.00 C ATOM 490 O GLN A 34 -5.016 -0.003 2.665 1.00 0.00 O ATOM 491 CB GLN A 34 -5.830 -1.263 -0.242 1.00 0.00 C ATOM 492 CG GLN A 34 -6.853 -0.770 -1.252 1.00 0.00 C ATOM 493 CD GLN A 34 -7.837 0.215 -0.651 1.00 0.00 C ATOM 494 OE1 GLN A 34 -8.907 -0.169 -0.178 1.00 0.00 O ATOM 495 NE2 GLN A 34 -7.480 1.494 -0.667 1.00 0.00 N ATOM 0 H GLN A 34 -3.766 -0.634 -1.431 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.437 0.781 0.292 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -5.232 -2.052 -0.699 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -6.353 -1.709 0.604 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -6.335 -0.297 -2.087 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -7.399 -1.622 -1.657 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -6.584 1.768 -1.069 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -8.102 2.202 -0.277 1.00 0.00 H new ATOM 504 N LYS A 35 -3.408 -1.317 1.800 1.00 0.00 N ATOM 505 CA LYS A 35 -2.874 -1.708 3.099 1.00 0.00 C ATOM 506 C LYS A 35 -2.031 -0.588 3.700 1.00 0.00 C ATOM 507 O LYS A 35 -1.951 -0.444 4.920 1.00 0.00 O ATOM 508 CB LYS A 35 -2.033 -2.980 2.967 1.00 0.00 C ATOM 509 CG LYS A 35 -2.815 -4.175 2.451 1.00 0.00 C ATOM 510 CD LYS A 35 -3.460 -4.951 3.587 1.00 0.00 C ATOM 511 CE LYS A 35 -4.351 -6.068 3.064 1.00 0.00 C ATOM 512 NZ LYS A 35 -4.724 -7.029 4.139 1.00 0.00 N ATOM 0 H LYS A 35 -2.923 -1.730 1.003 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.714 -1.904 3.765 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -1.198 -2.785 2.294 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.608 -3.227 3.940 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.585 -3.836 1.758 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.150 -4.833 1.892 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.685 -5.372 4.227 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.049 -4.273 4.204 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -5.255 -5.639 2.631 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.835 -6.600 2.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -4.325 -7.965 3.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.348 -6.695 5.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.760 -7.099 4.198 1.00 0.00 H new ATOM 526 N TYR A 36 -1.404 0.203 2.836 1.00 0.00 N ATOM 527 CA TYR A 36 -0.566 1.309 3.282 1.00 0.00 C ATOM 528 C TYR A 36 -1.416 2.446 3.841 1.00 0.00 C ATOM 529 O TYR A 36 -1.172 2.935 4.945 1.00 0.00 O ATOM 530 CB TYR A 36 0.295 1.822 2.126 1.00 0.00 C ATOM 531 CG TYR A 36 1.025 3.109 2.439 1.00 0.00 C ATOM 532 CD1 TYR A 36 2.115 3.121 3.301 1.00 0.00 C ATOM 533 CD2 TYR A 36 0.625 4.313 1.872 1.00 0.00 C ATOM 534 CE1 TYR A 36 2.783 4.294 3.591 1.00 0.00 C ATOM 535 CE2 TYR A 36 1.289 5.491 2.155 1.00 0.00 C ATOM 536 CZ TYR A 36 2.367 5.477 3.015 1.00 0.00 C ATOM 537 OH TYR A 36 3.032 6.647 3.300 1.00 0.00 O ATOM 0 H TYR A 36 -1.460 0.098 1.823 1.00 0.00 H new ATOM 0 HA TYR A 36 0.084 0.942 4.076 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.024 1.056 1.859 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.339 1.977 1.253 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.445 2.197 3.752 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -0.219 4.328 1.199 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.627 4.286 4.265 1.00 0.00 H new ATOM 0 HE2 TYR A 36 0.966 6.418 1.705 1.00 0.00 H new ATOM 0 HH TYR A 36 2.614 7.388 2.813 1.00 0.00 H new ATOM 547 N LEU A 37 -2.415 2.862 3.071 1.00 0.00 N ATOM 548 CA LEU A 37 -3.304 3.941 3.488 1.00 0.00 C ATOM 549 C LEU A 37 -3.890 3.662 4.868 1.00 0.00 C ATOM 550 O LEU A 37 -4.022 4.566 5.693 1.00 0.00 O ATOM 551 CB LEU A 37 -4.431 4.122 2.469 1.00 0.00 C ATOM 552 CG LEU A 37 -4.003 4.540 1.062 1.00 0.00 C ATOM 553 CD1 LEU A 37 -5.041 4.107 0.038 1.00 0.00 C ATOM 554 CD2 LEU A 37 -3.781 6.044 0.996 1.00 0.00 C ATOM 0 H LEU A 37 -2.630 2.469 2.155 1.00 0.00 H new ATOM 0 HA LEU A 37 -2.720 4.860 3.542 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.982 3.184 2.396 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.125 4.870 2.853 1.00 0.00 H new ATOM 0 HG LEU A 37 -3.061 4.044 0.827 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.720 4.413 -0.958 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.150 3.023 0.067 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -5.998 4.574 0.270 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -3.477 6.323 -0.013 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.706 6.560 1.252 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.000 6.328 1.702 1.00 0.00 H new ATOM 566 N LEU A 38 -4.239 2.403 5.113 1.00 0.00 N ATOM 567 CA LEU A 38 -4.809 2.003 6.394 1.00 0.00 C ATOM 568 C LEU A 38 -3.711 1.733 7.418 1.00 0.00 C ATOM 569 O LEU A 38 -3.901 1.944 8.616 1.00 0.00 O ATOM 570 CB LEU A 38 -5.678 0.756 6.221 1.00 0.00 C ATOM 571 CG LEU A 38 -4.951 -0.586 6.309 1.00 0.00 C ATOM 572 CD1 LEU A 38 -4.916 -1.081 7.746 1.00 0.00 C ATOM 573 CD2 LEU A 38 -5.617 -1.614 5.405 1.00 0.00 C ATOM 0 H LEU A 38 -4.137 1.642 4.441 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.428 2.822 6.760 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -6.459 0.774 6.981 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -6.174 0.815 5.252 1.00 0.00 H new ATOM 0 HG LEU A 38 -3.925 -0.444 5.970 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -4.395 -2.037 7.789 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.393 -0.355 8.368 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -5.935 -1.206 8.113 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.086 -2.563 5.480 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -6.653 -1.752 5.713 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -5.589 -1.264 4.373 1.00 0.00 H new ATOM 585 N ASP A 39 -2.563 1.268 6.939 1.00 0.00 N ATOM 586 CA ASP A 39 -1.433 0.972 7.812 1.00 0.00 C ATOM 587 C ASP A 39 -0.120 1.403 7.166 1.00 0.00 C ATOM 588 O ASP A 39 0.371 0.756 6.242 1.00 0.00 O ATOM 589 CB ASP A 39 -1.389 -0.522 8.137 1.00 0.00 C ATOM 590 CG ASP A 39 -0.461 -0.836 9.293 1.00 0.00 C ATOM 591 OD1 ASP A 39 0.394 0.016 9.615 1.00 0.00 O ATOM 592 OD2 ASP A 39 -0.589 -1.933 9.876 1.00 0.00 O ATOM 0 H ASP A 39 -2.390 1.088 5.950 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.564 1.533 8.737 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.394 -0.868 8.378 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -1.065 -1.073 7.254 1.00 0.00 H new ATOM 597 N SER A 40 0.443 2.502 7.658 1.00 0.00 N ATOM 598 CA SER A 40 1.696 3.023 7.126 1.00 0.00 C ATOM 599 C SER A 40 2.859 2.698 8.058 1.00 0.00 C ATOM 600 O SER A 40 4.018 2.956 7.736 1.00 0.00 O ATOM 601 CB SER A 40 1.599 4.537 6.923 1.00 0.00 C ATOM 602 OG SER A 40 0.461 4.875 6.149 1.00 0.00 O ATOM 0 H SER A 40 0.051 3.049 8.425 1.00 0.00 H new ATOM 0 HA SER A 40 1.879 2.545 6.164 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.545 5.034 7.891 1.00 0.00 H new ATOM 0 HB3 SER A 40 2.500 4.899 6.428 1.00 0.00 H new ATOM 0 HG SER A 40 0.071 4.061 5.768 1.00 0.00 H new ATOM 608 N ASN A 41 2.540 2.129 9.216 1.00 0.00 N ATOM 609 CA ASN A 41 3.557 1.768 10.197 1.00 0.00 C ATOM 610 C ASN A 41 3.385 0.322 10.652 1.00 0.00 C ATOM 611 O ASN A 41 3.421 0.011 11.843 1.00 0.00 O ATOM 612 CB ASN A 41 3.488 2.706 11.404 1.00 0.00 C ATOM 613 CG ASN A 41 4.380 3.921 11.243 1.00 0.00 C ATOM 614 OD1 ASN A 41 5.583 3.859 11.494 1.00 0.00 O ATOM 615 ND2 ASN A 41 3.791 5.035 10.823 1.00 0.00 N ATOM 0 H ASN A 41 1.585 1.908 9.498 1.00 0.00 H new ATOM 0 HA ASN A 41 4.534 1.868 9.724 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.458 3.032 11.549 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.780 2.161 12.302 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.340 5.886 10.697 1.00 0.00 H new ATOM 0 HD22 ASN A 41 2.790 5.040 10.627 1.00 0.00 H new ATOM 622 N PRO A 42 3.194 -0.585 9.682 1.00 0.00 N ATOM 623 CA PRO A 42 3.014 -2.013 9.958 1.00 0.00 C ATOM 624 C PRO A 42 4.295 -2.673 10.457 1.00 0.00 C ATOM 625 O PRO A 42 5.390 -2.139 10.282 1.00 0.00 O ATOM 626 CB PRO A 42 2.611 -2.589 8.598 1.00 0.00 C ATOM 627 CG PRO A 42 3.188 -1.645 7.601 1.00 0.00 C ATOM 628 CD PRO A 42 3.140 -0.286 8.241 1.00 0.00 C ATOM 0 HA PRO A 42 2.280 -2.187 10.745 1.00 0.00 H new ATOM 0 HB2 PRO A 42 3.004 -3.597 8.463 1.00 0.00 H new ATOM 0 HB3 PRO A 42 1.527 -2.654 8.501 1.00 0.00 H new ATOM 0 HG2 PRO A 42 4.212 -1.922 7.349 1.00 0.00 H new ATOM 0 HG3 PRO A 42 2.616 -1.660 6.673 1.00 0.00 H new ATOM 0 HD2 PRO A 42 3.979 0.335 7.928 1.00 0.00 H new ATOM 0 HD3 PRO A 42 2.229 0.251 7.976 1.00 0.00 H new ATOM 636 N THR A 43 4.150 -3.839 11.081 1.00 0.00 N ATOM 637 CA THR A 43 5.295 -4.571 11.606 1.00 0.00 C ATOM 638 C THR A 43 5.698 -5.706 10.671 1.00 0.00 C ATOM 639 O THR A 43 4.898 -6.165 9.856 1.00 0.00 O ATOM 640 CB THR A 43 4.998 -5.152 13.002 1.00 0.00 C ATOM 641 OG1 THR A 43 6.160 -5.816 13.513 1.00 0.00 O ATOM 642 CG2 THR A 43 3.834 -6.129 12.944 1.00 0.00 C ATOM 0 H THR A 43 3.251 -4.295 11.234 1.00 0.00 H new ATOM 0 HA THR A 43 6.117 -3.859 11.684 1.00 0.00 H new ATOM 0 HB THR A 43 4.729 -4.330 13.665 1.00 0.00 H new ATOM 0 HG1 THR A 43 5.964 -6.181 14.401 1.00 0.00 H new ATOM 0 HG21 THR A 43 3.643 -6.526 13.941 1.00 0.00 H new ATOM 0 HG22 THR A 43 2.944 -5.614 12.582 1.00 0.00 H new ATOM 0 HG23 THR A 43 4.080 -6.948 12.268 1.00 0.00 H new ATOM 650 N ARG A 44 6.943 -6.155 10.795 1.00 0.00 N ATOM 651 CA ARG A 44 7.452 -7.236 9.960 1.00 0.00 C ATOM 652 C ARG A 44 6.367 -8.276 9.696 1.00 0.00 C ATOM 653 O ARG A 44 6.184 -8.725 8.564 1.00 0.00 O ATOM 654 CB ARG A 44 8.657 -7.901 10.628 1.00 0.00 C ATOM 655 CG ARG A 44 9.442 -8.813 9.700 1.00 0.00 C ATOM 656 CD ARG A 44 10.351 -8.019 8.775 1.00 0.00 C ATOM 657 NE ARG A 44 11.394 -7.309 9.510 1.00 0.00 N ATOM 658 CZ ARG A 44 11.259 -6.066 9.959 1.00 0.00 C ATOM 659 NH1 ARG A 44 10.133 -5.399 9.749 1.00 0.00 N ATOM 660 NH2 ARG A 44 12.254 -5.487 10.620 1.00 0.00 N ATOM 0 H ARG A 44 7.617 -5.787 11.466 1.00 0.00 H new ATOM 0 HA ARG A 44 7.763 -6.809 9.006 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.322 -7.127 11.011 1.00 0.00 H new ATOM 0 HB3 ARG A 44 8.313 -8.479 11.486 1.00 0.00 H new ATOM 0 HG2 ARG A 44 10.039 -9.507 10.291 1.00 0.00 H new ATOM 0 HG3 ARG A 44 8.751 -9.412 9.107 1.00 0.00 H new ATOM 0 HD2 ARG A 44 10.811 -8.693 8.053 1.00 0.00 H new ATOM 0 HD3 ARG A 44 9.756 -7.303 8.208 1.00 0.00 H new ATOM 0 HE ARG A 44 12.274 -7.794 9.688 1.00 0.00 H new ATOM 0 HH11 ARG A 44 9.366 -5.840 9.241 1.00 0.00 H new ATOM 0 HH12 ARG A 44 10.033 -4.445 10.095 1.00 0.00 H new ATOM 0 HH21 ARG A 44 13.122 -5.996 10.783 1.00 0.00 H new ATOM 0 HH22 ARG A 44 12.150 -4.533 10.965 1.00 0.00 H new ATOM 674 N LYS A 45 5.648 -8.654 10.747 1.00 0.00 N ATOM 675 CA LYS A 45 4.580 -9.640 10.630 1.00 0.00 C ATOM 676 C LYS A 45 3.625 -9.275 9.498 1.00 0.00 C ATOM 677 O LYS A 45 3.363 -10.086 8.610 1.00 0.00 O ATOM 678 CB LYS A 45 3.809 -9.746 11.947 1.00 0.00 C ATOM 679 CG LYS A 45 2.856 -10.927 12.001 1.00 0.00 C ATOM 680 CD LYS A 45 3.606 -12.245 12.104 1.00 0.00 C ATOM 681 CE LYS A 45 2.650 -13.422 12.221 1.00 0.00 C ATOM 682 NZ LYS A 45 2.204 -13.909 10.886 1.00 0.00 N ATOM 0 H LYS A 45 5.786 -8.292 11.691 1.00 0.00 H new ATOM 0 HA LYS A 45 5.033 -10.605 10.403 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.520 -9.826 12.769 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.244 -8.827 12.103 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.189 -10.819 12.857 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.231 -10.932 11.108 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.239 -12.375 11.226 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.266 -12.223 12.972 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.138 -14.234 12.759 1.00 0.00 H new ATOM 0 HE3 LYS A 45 1.781 -13.127 12.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 1.554 -14.711 11.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.716 -13.142 10.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 3.031 -14.215 10.334 1.00 0.00 H new ATOM 696 N MET A 46 3.110 -8.051 9.535 1.00 0.00 N ATOM 697 CA MET A 46 2.187 -7.579 8.510 1.00 0.00 C ATOM 698 C MET A 46 2.836 -7.624 7.131 1.00 0.00 C ATOM 699 O MET A 46 2.326 -8.268 6.213 1.00 0.00 O ATOM 700 CB MET A 46 1.728 -6.153 8.824 1.00 0.00 C ATOM 701 CG MET A 46 1.031 -6.022 10.168 1.00 0.00 C ATOM 702 SD MET A 46 -0.762 -6.169 10.039 1.00 0.00 S ATOM 703 CE MET A 46 -0.911 -7.717 9.150 1.00 0.00 C ATOM 0 H MET A 46 3.316 -7.368 10.264 1.00 0.00 H new ATOM 0 HA MET A 46 1.320 -8.240 8.506 1.00 0.00 H new ATOM 0 HB2 MET A 46 2.593 -5.489 8.806 1.00 0.00 H new ATOM 0 HB3 MET A 46 1.051 -5.816 8.039 1.00 0.00 H new ATOM 0 HG2 MET A 46 1.407 -6.790 10.844 1.00 0.00 H new ATOM 0 HG3 MET A 46 1.282 -5.058 10.610 1.00 0.00 H new ATOM 0 HE1 MET A 46 -1.956 -8.027 9.132 1.00 0.00 H new ATOM 0 HE2 MET A 46 -0.553 -7.586 8.129 1.00 0.00 H new ATOM 0 HE3 MET A 46 -0.314 -8.481 9.648 1.00 0.00 H new ATOM 713 N LEU A 47 3.964 -6.936 6.990 1.00 0.00 N ATOM 714 CA LEU A 47 4.684 -6.898 5.722 1.00 0.00 C ATOM 715 C LEU A 47 4.843 -8.300 5.143 1.00 0.00 C ATOM 716 O LEU A 47 4.752 -8.496 3.931 1.00 0.00 O ATOM 717 CB LEU A 47 6.058 -6.253 5.912 1.00 0.00 C ATOM 718 CG LEU A 47 6.057 -4.780 6.322 1.00 0.00 C ATOM 719 CD1 LEU A 47 7.454 -4.339 6.731 1.00 0.00 C ATOM 720 CD2 LEU A 47 5.532 -3.911 5.188 1.00 0.00 C ATOM 0 H LEU A 47 4.400 -6.397 7.738 1.00 0.00 H new ATOM 0 HA LEU A 47 4.103 -6.300 5.021 1.00 0.00 H new ATOM 0 HB2 LEU A 47 6.602 -6.820 6.668 1.00 0.00 H new ATOM 0 HB3 LEU A 47 6.615 -6.350 4.980 1.00 0.00 H new ATOM 0 HG LEU A 47 5.395 -4.662 7.180 1.00 0.00 H new ATOM 0 HD11 LEU A 47 7.434 -3.288 7.020 1.00 0.00 H new ATOM 0 HD12 LEU A 47 7.793 -4.940 7.574 1.00 0.00 H new ATOM 0 HD13 LEU A 47 8.138 -4.472 5.892 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.538 -2.866 5.498 1.00 0.00 H new ATOM 0 HD22 LEU A 47 6.168 -4.034 4.311 1.00 0.00 H new ATOM 0 HD23 LEU A 47 4.513 -4.210 4.942 1.00 0.00 H new ATOM 732 N ASP A 48 5.079 -9.272 6.018 1.00 0.00 N ATOM 733 CA ASP A 48 5.248 -10.657 5.595 1.00 0.00 C ATOM 734 C ASP A 48 3.946 -11.214 5.028 1.00 0.00 C ATOM 735 O ASP A 48 3.927 -11.794 3.941 1.00 0.00 O ATOM 736 CB ASP A 48 5.717 -11.518 6.768 1.00 0.00 C ATOM 737 CG ASP A 48 6.036 -12.940 6.352 1.00 0.00 C ATOM 738 OD1 ASP A 48 5.150 -13.601 5.771 1.00 0.00 O ATOM 739 OD2 ASP A 48 7.172 -13.393 6.608 1.00 0.00 O ATOM 0 H ASP A 48 5.158 -9.126 7.024 1.00 0.00 H new ATOM 0 HA ASP A 48 6.005 -10.682 4.811 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.602 -11.066 7.215 1.00 0.00 H new ATOM 0 HB3 ASP A 48 4.944 -11.532 7.536 1.00 0.00 H new ATOM 744 N HIS A 49 2.858 -11.036 5.771 1.00 0.00 N ATOM 745 CA HIS A 49 1.551 -11.521 5.342 1.00 0.00 C ATOM 746 C HIS A 49 1.108 -10.827 4.058 1.00 0.00 C ATOM 747 O HIS A 49 0.814 -11.481 3.057 1.00 0.00 O ATOM 748 CB HIS A 49 0.514 -11.295 6.443 1.00 0.00 C ATOM 749 CG HIS A 49 -0.832 -11.868 6.123 1.00 0.00 C ATOM 750 ND1 HIS A 49 -1.146 -13.199 6.302 1.00 0.00 N ATOM 751 CD2 HIS A 49 -1.951 -11.282 5.636 1.00 0.00 C ATOM 752 CE1 HIS A 49 -2.398 -13.407 5.936 1.00 0.00 C ATOM 753 NE2 HIS A 49 -2.909 -12.259 5.528 1.00 0.00 N ATOM 0 H HIS A 49 2.856 -10.560 6.673 1.00 0.00 H new ATOM 0 HA HIS A 49 1.634 -12.590 5.145 1.00 0.00 H new ATOM 0 HB2 HIS A 49 0.878 -11.738 7.370 1.00 0.00 H new ATOM 0 HB3 HIS A 49 0.411 -10.224 6.620 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -2.068 -10.239 5.380 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -2.916 -14.354 5.965 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -3.861 -12.121 5.188 1.00 0.00 H new ATOM 762 N ILE A 50 1.061 -9.499 4.095 1.00 0.00 N ATOM 763 CA ILE A 50 0.654 -8.717 2.934 1.00 0.00 C ATOM 764 C ILE A 50 1.391 -9.172 1.679 1.00 0.00 C ATOM 765 O ILE A 50 0.790 -9.330 0.617 1.00 0.00 O ATOM 766 CB ILE A 50 0.910 -7.214 3.151 1.00 0.00 C ATOM 767 CG1 ILE A 50 0.205 -6.732 4.420 1.00 0.00 C ATOM 768 CG2 ILE A 50 0.440 -6.418 1.942 1.00 0.00 C ATOM 769 CD1 ILE A 50 0.918 -5.590 5.111 1.00 0.00 C ATOM 0 H ILE A 50 1.300 -8.943 4.916 1.00 0.00 H new ATOM 0 HA ILE A 50 -0.416 -8.880 2.802 1.00 0.00 H new ATOM 0 HB ILE A 50 1.982 -7.056 3.272 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -0.807 -6.417 4.166 1.00 0.00 H new ATOM 0 HG13 ILE A 50 0.114 -7.567 5.115 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.627 -5.357 2.110 1.00 0.00 H new ATOM 0 HG22 ILE A 50 0.983 -6.747 1.056 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.628 -6.579 1.793 1.00 0.00 H new ATOM 0 HD11 ILE A 50 0.362 -5.300 6.003 1.00 0.00 H new ATOM 0 HD12 ILE A 50 1.921 -5.907 5.396 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.985 -4.739 4.433 1.00 0.00 H new ATOM 781 N ALA A 51 2.697 -9.382 1.810 1.00 0.00 N ATOM 782 CA ALA A 51 3.516 -9.822 0.687 1.00 0.00 C ATOM 783 C ALA A 51 3.128 -11.228 0.243 1.00 0.00 C ATOM 784 O ALA A 51 3.348 -11.610 -0.907 1.00 0.00 O ATOM 785 CB ALA A 51 4.991 -9.772 1.058 1.00 0.00 C ATOM 0 H ALA A 51 3.210 -9.255 2.682 1.00 0.00 H new ATOM 0 HA ALA A 51 3.339 -9.144 -0.148 1.00 0.00 H new ATOM 0 HB1 ALA A 51 5.591 -10.103 0.210 1.00 0.00 H new ATOM 0 HB2 ALA A 51 5.266 -8.750 1.320 1.00 0.00 H new ATOM 0 HB3 ALA A 51 5.174 -10.427 1.910 1.00 0.00 H new ATOM 791 N HIS A 52 2.549 -11.996 1.161 1.00 0.00 N ATOM 792 CA HIS A 52 2.130 -13.361 0.863 1.00 0.00 C ATOM 793 C HIS A 52 0.812 -13.369 0.095 1.00 0.00 C ATOM 794 O HIS A 52 0.610 -14.189 -0.800 1.00 0.00 O ATOM 795 CB HIS A 52 1.986 -14.166 2.155 1.00 0.00 C ATOM 796 CG HIS A 52 1.278 -15.472 1.970 1.00 0.00 C ATOM 797 ND1 HIS A 52 1.939 -16.663 1.753 1.00 0.00 N ATOM 798 CD2 HIS A 52 -0.042 -15.772 1.974 1.00 0.00 C ATOM 799 CE1 HIS A 52 1.056 -17.638 1.628 1.00 0.00 C ATOM 800 NE2 HIS A 52 -0.154 -17.124 1.759 1.00 0.00 N ATOM 0 H HIS A 52 2.359 -11.696 2.117 1.00 0.00 H new ATOM 0 HA HIS A 52 2.896 -13.822 0.240 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.977 -14.354 2.568 1.00 0.00 H new ATOM 0 HB3 HIS A 52 1.443 -13.568 2.887 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -0.856 -15.077 2.119 1.00 0.00 H new ATOM 0 HE1 HIS A 52 1.285 -18.678 1.449 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -1.029 -17.646 1.709 1.00 0.00 H new ATOM 809 N GLU A 53 -0.081 -12.451 0.452 1.00 0.00 N ATOM 810 CA GLU A 53 -1.380 -12.355 -0.204 1.00 0.00 C ATOM 811 C GLU A 53 -1.255 -11.667 -1.560 1.00 0.00 C ATOM 812 O GLU A 53 -1.964 -12.005 -2.508 1.00 0.00 O ATOM 813 CB GLU A 53 -2.367 -11.589 0.680 1.00 0.00 C ATOM 814 CG GLU A 53 -2.249 -10.079 0.557 1.00 0.00 C ATOM 815 CD GLU A 53 -3.399 -9.349 1.223 1.00 0.00 C ATOM 816 OE1 GLU A 53 -4.530 -9.417 0.698 1.00 0.00 O ATOM 817 OE2 GLU A 53 -3.166 -8.708 2.270 1.00 0.00 O ATOM 0 H GLU A 53 0.071 -11.764 1.191 1.00 0.00 H new ATOM 0 HA GLU A 53 -1.754 -13.366 -0.362 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -3.382 -11.888 0.420 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -2.207 -11.874 1.720 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -1.309 -9.754 1.004 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -2.212 -9.806 -0.498 1.00 0.00 H new ATOM 824 N VAL A 54 -0.349 -10.698 -1.645 1.00 0.00 N ATOM 825 CA VAL A 54 -0.130 -9.962 -2.884 1.00 0.00 C ATOM 826 C VAL A 54 0.706 -10.775 -3.866 1.00 0.00 C ATOM 827 O VAL A 54 0.659 -10.548 -5.074 1.00 0.00 O ATOM 828 CB VAL A 54 0.571 -8.616 -2.621 1.00 0.00 C ATOM 829 CG1 VAL A 54 0.486 -7.720 -3.848 1.00 0.00 C ATOM 830 CG2 VAL A 54 -0.035 -7.928 -1.406 1.00 0.00 C ATOM 0 H VAL A 54 0.245 -10.404 -0.870 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.112 -9.773 -3.317 1.00 0.00 H new ATOM 0 HB VAL A 54 1.624 -8.809 -2.414 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.987 -6.774 -3.643 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.970 -8.212 -4.692 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -0.560 -7.532 -4.089 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.472 -6.979 -1.235 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.095 -7.746 -1.582 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.083 -8.566 -0.530 1.00 0.00 H new ATOM 840 N GLY A 55 1.473 -11.724 -3.337 1.00 0.00 N ATOM 841 CA GLY A 55 2.309 -12.557 -4.181 1.00 0.00 C ATOM 842 C GLY A 55 3.565 -11.842 -4.639 1.00 0.00 C ATOM 843 O GLY A 55 4.047 -12.068 -5.750 1.00 0.00 O ATOM 0 H GLY A 55 1.530 -11.930 -2.340 1.00 0.00 H new ATOM 0 HA2 GLY A 55 2.586 -13.459 -3.635 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.737 -12.875 -5.053 1.00 0.00 H new ATOM 847 N LEU A 56 4.096 -10.976 -3.783 1.00 0.00 N ATOM 848 CA LEU A 56 5.303 -10.223 -4.107 1.00 0.00 C ATOM 849 C LEU A 56 6.385 -10.451 -3.056 1.00 0.00 C ATOM 850 O LEU A 56 6.097 -10.538 -1.862 1.00 0.00 O ATOM 851 CB LEU A 56 4.985 -8.731 -4.212 1.00 0.00 C ATOM 852 CG LEU A 56 5.946 -7.897 -5.060 1.00 0.00 C ATOM 853 CD1 LEU A 56 6.061 -8.476 -6.461 1.00 0.00 C ATOM 854 CD2 LEU A 56 5.488 -6.447 -5.116 1.00 0.00 C ATOM 0 H LEU A 56 3.710 -10.778 -2.860 1.00 0.00 H new ATOM 0 HA LEU A 56 5.675 -10.577 -5.068 1.00 0.00 H new ATOM 0 HB2 LEU A 56 3.981 -8.622 -4.623 1.00 0.00 H new ATOM 0 HB3 LEU A 56 4.964 -8.313 -3.206 1.00 0.00 H new ATOM 0 HG LEU A 56 6.931 -7.928 -4.594 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.749 -7.869 -7.050 1.00 0.00 H new ATOM 0 HD12 LEU A 56 6.437 -9.498 -6.403 1.00 0.00 H new ATOM 0 HD13 LEU A 56 5.080 -8.477 -6.936 1.00 0.00 H new ATOM 0 HD21 LEU A 56 6.184 -5.869 -5.724 1.00 0.00 H new ATOM 0 HD22 LEU A 56 4.493 -6.397 -5.557 1.00 0.00 H new ATOM 0 HD23 LEU A 56 5.459 -6.035 -4.107 1.00 0.00 H new ATOM 866 N LYS A 57 7.631 -10.545 -3.507 1.00 0.00 N ATOM 867 CA LYS A 57 8.757 -10.759 -2.607 1.00 0.00 C ATOM 868 C LYS A 57 8.605 -9.927 -1.337 1.00 0.00 C ATOM 869 O LYS A 57 8.532 -8.699 -1.392 1.00 0.00 O ATOM 870 CB LYS A 57 10.071 -10.405 -3.307 1.00 0.00 C ATOM 871 CG LYS A 57 10.393 -11.304 -4.488 1.00 0.00 C ATOM 872 CD LYS A 57 11.891 -11.501 -4.647 1.00 0.00 C ATOM 873 CE LYS A 57 12.547 -10.289 -5.291 1.00 0.00 C ATOM 874 NZ LYS A 57 12.991 -9.294 -4.276 1.00 0.00 N ATOM 0 H LYS A 57 7.886 -10.476 -4.492 1.00 0.00 H new ATOM 0 HA LYS A 57 8.773 -11.813 -2.330 1.00 0.00 H new ATOM 0 HB2 LYS A 57 10.023 -9.372 -3.650 1.00 0.00 H new ATOM 0 HB3 LYS A 57 10.885 -10.463 -2.584 1.00 0.00 H new ATOM 0 HG2 LYS A 57 9.910 -12.272 -4.352 1.00 0.00 H new ATOM 0 HG3 LYS A 57 9.984 -10.869 -5.400 1.00 0.00 H new ATOM 0 HD2 LYS A 57 12.341 -11.684 -3.671 1.00 0.00 H new ATOM 0 HD3 LYS A 57 12.080 -12.385 -5.256 1.00 0.00 H new ATOM 0 HE2 LYS A 57 13.404 -10.611 -5.883 1.00 0.00 H new ATOM 0 HE3 LYS A 57 11.844 -9.818 -5.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 12.951 -8.339 -4.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 12.365 -9.341 -3.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 13.967 -9.506 -3.986 1.00 0.00 H new ATOM 888 N LYS A 58 8.559 -10.603 -0.194 1.00 0.00 N ATOM 889 CA LYS A 58 8.419 -9.927 1.090 1.00 0.00 C ATOM 890 C LYS A 58 9.276 -8.667 1.138 1.00 0.00 C ATOM 891 O LYS A 58 8.805 -7.599 1.529 1.00 0.00 O ATOM 892 CB LYS A 58 8.812 -10.868 2.231 1.00 0.00 C ATOM 893 CG LYS A 58 8.176 -10.508 3.563 1.00 0.00 C ATOM 894 CD LYS A 58 9.054 -9.559 4.361 1.00 0.00 C ATOM 895 CE LYS A 58 8.813 -9.701 5.856 1.00 0.00 C ATOM 896 NZ LYS A 58 7.742 -8.783 6.335 1.00 0.00 N ATOM 0 H LYS A 58 8.617 -11.619 -0.131 1.00 0.00 H new ATOM 0 HA LYS A 58 7.374 -9.639 1.208 1.00 0.00 H new ATOM 0 HB2 LYS A 58 8.527 -11.886 1.965 1.00 0.00 H new ATOM 0 HB3 LYS A 58 9.896 -10.859 2.341 1.00 0.00 H new ATOM 0 HG2 LYS A 58 7.203 -10.047 3.390 1.00 0.00 H new ATOM 0 HG3 LYS A 58 8.001 -11.416 4.141 1.00 0.00 H new ATOM 0 HD2 LYS A 58 10.102 -9.759 4.140 1.00 0.00 H new ATOM 0 HD3 LYS A 58 8.854 -8.532 4.055 1.00 0.00 H new ATOM 0 HE2 LYS A 58 8.537 -10.731 6.083 1.00 0.00 H new ATOM 0 HE3 LYS A 58 9.738 -9.493 6.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 7.234 -9.225 7.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 8.168 -7.889 6.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.075 -8.593 5.560 1.00 0.00 H new ATOM 910 N ARG A 59 10.537 -8.798 0.737 1.00 0.00 N ATOM 911 CA ARG A 59 11.459 -7.670 0.734 1.00 0.00 C ATOM 912 C ARG A 59 10.880 -6.495 -0.049 1.00 0.00 C ATOM 913 O ARG A 59 10.716 -5.399 0.486 1.00 0.00 O ATOM 914 CB ARG A 59 12.804 -8.084 0.133 1.00 0.00 C ATOM 915 CG ARG A 59 13.926 -7.098 0.413 1.00 0.00 C ATOM 916 CD ARG A 59 14.299 -7.084 1.887 1.00 0.00 C ATOM 917 NE ARG A 59 15.707 -6.753 2.092 1.00 0.00 N ATOM 918 CZ ARG A 59 16.355 -6.973 3.231 1.00 0.00 C ATOM 919 NH1 ARG A 59 15.725 -7.520 4.261 1.00 0.00 N ATOM 920 NH2 ARG A 59 17.636 -6.645 3.340 1.00 0.00 N ATOM 0 H ARG A 59 10.943 -9.675 0.410 1.00 0.00 H new ATOM 0 HA ARG A 59 11.611 -7.356 1.767 1.00 0.00 H new ATOM 0 HB2 ARG A 59 13.083 -9.061 0.528 1.00 0.00 H new ATOM 0 HB3 ARG A 59 12.691 -8.196 -0.945 1.00 0.00 H new ATOM 0 HG2 ARG A 59 14.800 -7.361 -0.182 1.00 0.00 H new ATOM 0 HG3 ARG A 59 13.619 -6.099 0.104 1.00 0.00 H new ATOM 0 HD2 ARG A 59 13.676 -6.360 2.412 1.00 0.00 H new ATOM 0 HD3 ARG A 59 14.089 -8.060 2.323 1.00 0.00 H new ATOM 0 HE ARG A 59 16.221 -6.330 1.319 1.00 0.00 H new ATOM 0 HH11 ARG A 59 14.740 -7.773 4.180 1.00 0.00 H new ATOM 0 HH12 ARG A 59 16.225 -7.688 5.134 1.00 0.00 H new ATOM 0 HH21 ARG A 59 18.124 -6.224 2.549 1.00 0.00 H new ATOM 0 HH22 ARG A 59 18.133 -6.814 4.214 1.00 0.00 H new ATOM 934 N VAL A 60 10.572 -6.733 -1.320 1.00 0.00 N ATOM 935 CA VAL A 60 10.010 -5.696 -2.177 1.00 0.00 C ATOM 936 C VAL A 60 8.834 -5.001 -1.500 1.00 0.00 C ATOM 937 O VAL A 60 8.667 -3.786 -1.614 1.00 0.00 O ATOM 938 CB VAL A 60 9.543 -6.274 -3.526 1.00 0.00 C ATOM 939 CG1 VAL A 60 8.704 -5.256 -4.282 1.00 0.00 C ATOM 940 CG2 VAL A 60 10.738 -6.716 -4.358 1.00 0.00 C ATOM 0 H VAL A 60 10.702 -7.635 -1.779 1.00 0.00 H new ATOM 0 HA VAL A 60 10.803 -4.970 -2.356 1.00 0.00 H new ATOM 0 HB VAL A 60 8.921 -7.148 -3.331 1.00 0.00 H new ATOM 0 HG11 VAL A 60 8.383 -5.683 -5.232 1.00 0.00 H new ATOM 0 HG12 VAL A 60 7.828 -4.993 -3.688 1.00 0.00 H new ATOM 0 HG13 VAL A 60 9.298 -4.361 -4.468 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.390 -7.122 -5.308 1.00 0.00 H new ATOM 0 HG22 VAL A 60 11.387 -5.861 -4.545 1.00 0.00 H new ATOM 0 HG23 VAL A 60 11.294 -7.482 -3.818 1.00 0.00 H new ATOM 950 N VAL A 61 8.019 -5.780 -0.795 1.00 0.00 N ATOM 951 CA VAL A 61 6.858 -5.239 -0.098 1.00 0.00 C ATOM 952 C VAL A 61 7.275 -4.480 1.156 1.00 0.00 C ATOM 953 O VAL A 61 6.682 -3.458 1.501 1.00 0.00 O ATOM 954 CB VAL A 61 5.870 -6.354 0.294 1.00 0.00 C ATOM 955 CG1 VAL A 61 4.672 -5.772 1.028 1.00 0.00 C ATOM 956 CG2 VAL A 61 5.426 -7.129 -0.937 1.00 0.00 C ATOM 0 H VAL A 61 8.141 -6.787 -0.692 1.00 0.00 H new ATOM 0 HA VAL A 61 6.365 -4.553 -0.787 1.00 0.00 H new ATOM 0 HB VAL A 61 6.378 -7.045 0.967 1.00 0.00 H new ATOM 0 HG11 VAL A 61 3.985 -6.574 1.297 1.00 0.00 H new ATOM 0 HG12 VAL A 61 5.010 -5.266 1.932 1.00 0.00 H new ATOM 0 HG13 VAL A 61 4.161 -5.058 0.382 1.00 0.00 H new ATOM 0 HG21 VAL A 61 4.728 -7.913 -0.642 1.00 0.00 H new ATOM 0 HG22 VAL A 61 4.936 -6.452 -1.636 1.00 0.00 H new ATOM 0 HG23 VAL A 61 6.295 -7.579 -1.417 1.00 0.00 H new ATOM 966 N GLN A 62 8.300 -4.987 1.835 1.00 0.00 N ATOM 967 CA GLN A 62 8.796 -4.356 3.053 1.00 0.00 C ATOM 968 C GLN A 62 9.419 -2.998 2.747 1.00 0.00 C ATOM 969 O GLN A 62 9.244 -2.039 3.498 1.00 0.00 O ATOM 970 CB GLN A 62 9.822 -5.259 3.738 1.00 0.00 C ATOM 971 CG GLN A 62 10.782 -4.508 4.647 1.00 0.00 C ATOM 972 CD GLN A 62 11.678 -5.436 5.443 1.00 0.00 C ATOM 973 OE1 GLN A 62 11.798 -5.308 6.662 1.00 0.00 O ATOM 974 NE2 GLN A 62 12.314 -6.379 4.757 1.00 0.00 N ATOM 0 H GLN A 62 8.802 -5.832 1.563 1.00 0.00 H new ATOM 0 HA GLN A 62 7.951 -4.204 3.724 1.00 0.00 H new ATOM 0 HB2 GLN A 62 9.296 -6.014 4.323 1.00 0.00 H new ATOM 0 HB3 GLN A 62 10.395 -5.788 2.976 1.00 0.00 H new ATOM 0 HG2 GLN A 62 11.399 -3.841 4.045 1.00 0.00 H new ATOM 0 HG3 GLN A 62 10.212 -3.882 5.334 1.00 0.00 H new ATOM 0 HE21 GLN A 62 12.186 -6.449 3.748 1.00 0.00 H new ATOM 0 HE22 GLN A 62 12.930 -7.033 5.240 1.00 0.00 H new ATOM 983 N VAL A 63 10.150 -2.924 1.638 1.00 0.00 N ATOM 984 CA VAL A 63 10.799 -1.684 1.232 1.00 0.00 C ATOM 985 C VAL A 63 9.804 -0.729 0.583 1.00 0.00 C ATOM 986 O VAL A 63 9.834 0.477 0.829 1.00 0.00 O ATOM 987 CB VAL A 63 11.954 -1.951 0.248 1.00 0.00 C ATOM 988 CG1 VAL A 63 12.634 -0.648 -0.143 1.00 0.00 C ATOM 989 CG2 VAL A 63 12.955 -2.923 0.854 1.00 0.00 C ATOM 0 H VAL A 63 10.307 -3.709 1.006 1.00 0.00 H new ATOM 0 HA VAL A 63 11.200 -1.226 2.136 1.00 0.00 H new ATOM 0 HB VAL A 63 11.543 -2.403 -0.654 1.00 0.00 H new ATOM 0 HG11 VAL A 63 13.447 -0.856 -0.838 1.00 0.00 H new ATOM 0 HG12 VAL A 63 11.909 0.012 -0.620 1.00 0.00 H new ATOM 0 HG13 VAL A 63 13.034 -0.164 0.748 1.00 0.00 H new ATOM 0 HG21 VAL A 63 13.764 -3.101 0.146 1.00 0.00 H new ATOM 0 HG22 VAL A 63 13.363 -2.500 1.772 1.00 0.00 H new ATOM 0 HG23 VAL A 63 12.456 -3.866 1.079 1.00 0.00 H new ATOM 999 N TRP A 64 8.923 -1.276 -0.246 1.00 0.00 N ATOM 1000 CA TRP A 64 7.916 -0.472 -0.931 1.00 0.00 C ATOM 1001 C TRP A 64 7.170 0.420 0.055 1.00 0.00 C ATOM 1002 O TRP A 64 6.613 1.451 -0.325 1.00 0.00 O ATOM 1003 CB TRP A 64 6.928 -1.376 -1.670 1.00 0.00 C ATOM 1004 CG TRP A 64 5.893 -0.617 -2.444 1.00 0.00 C ATOM 1005 CD1 TRP A 64 5.961 -0.246 -3.757 1.00 0.00 C ATOM 1006 CD2 TRP A 64 4.638 -0.134 -1.952 1.00 0.00 C ATOM 1007 NE1 TRP A 64 4.823 0.438 -4.111 1.00 0.00 N ATOM 1008 CE2 TRP A 64 3.995 0.519 -3.022 1.00 0.00 C ATOM 1009 CE3 TRP A 64 3.994 -0.192 -0.714 1.00 0.00 C ATOM 1010 CZ2 TRP A 64 2.742 1.110 -2.888 1.00 0.00 C ATOM 1011 CZ3 TRP A 64 2.750 0.395 -0.582 1.00 0.00 C ATOM 1012 CH2 TRP A 64 2.134 1.038 -1.664 1.00 0.00 C ATOM 0 H TRP A 64 8.885 -2.272 -0.461 1.00 0.00 H new ATOM 0 HA TRP A 64 8.425 0.165 -1.655 1.00 0.00 H new ATOM 0 HB2 TRP A 64 7.479 -2.023 -2.352 1.00 0.00 H new ATOM 0 HB3 TRP A 64 6.430 -2.024 -0.949 1.00 0.00 H new ATOM 0 HD1 TRP A 64 6.787 -0.459 -4.419 1.00 0.00 H new ATOM 0 HE1 TRP A 64 4.626 0.823 -5.035 1.00 0.00 H new ATOM 0 HE3 TRP A 64 4.460 -0.687 0.125 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 2.266 1.608 -3.720 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 2.244 0.358 0.371 1.00 0.00 H new ATOM 0 HH2 TRP A 64 1.160 1.486 -1.529 1.00 0.00 H new ATOM 1023 N PHE A 65 7.161 0.018 1.321 1.00 0.00 N ATOM 1024 CA PHE A 65 6.481 0.782 2.361 1.00 0.00 C ATOM 1025 C PHE A 65 7.377 1.899 2.888 1.00 0.00 C ATOM 1026 O PHE A 65 6.948 3.047 3.009 1.00 0.00 O ATOM 1027 CB PHE A 65 6.065 -0.139 3.510 1.00 0.00 C ATOM 1028 CG PHE A 65 4.689 -0.716 3.347 1.00 0.00 C ATOM 1029 CD1 PHE A 65 4.405 -1.582 2.303 1.00 0.00 C ATOM 1030 CD2 PHE A 65 3.678 -0.394 4.238 1.00 0.00 C ATOM 1031 CE1 PHE A 65 3.139 -2.114 2.150 1.00 0.00 C ATOM 1032 CE2 PHE A 65 2.409 -0.924 4.091 1.00 0.00 C ATOM 1033 CZ PHE A 65 2.140 -1.786 3.046 1.00 0.00 C ATOM 0 H PHE A 65 7.617 -0.832 1.652 1.00 0.00 H new ATOM 0 HA PHE A 65 5.589 1.231 1.924 1.00 0.00 H new ATOM 0 HB2 PHE A 65 6.785 -0.954 3.591 1.00 0.00 H new ATOM 0 HB3 PHE A 65 6.108 0.418 4.446 1.00 0.00 H new ATOM 0 HD1 PHE A 65 5.182 -1.844 1.601 1.00 0.00 H new ATOM 0 HD2 PHE A 65 3.883 0.279 5.057 1.00 0.00 H new ATOM 0 HE1 PHE A 65 2.931 -2.786 1.330 1.00 0.00 H new ATOM 0 HE2 PHE A 65 1.630 -0.664 4.792 1.00 0.00 H new ATOM 0 HZ PHE A 65 1.151 -2.203 2.930 1.00 0.00 H new ATOM 1043 N GLN A 66 8.622 1.554 3.201 1.00 0.00 N ATOM 1044 CA GLN A 66 9.577 2.528 3.717 1.00 0.00 C ATOM 1045 C GLN A 66 9.856 3.616 2.685 1.00 0.00 C ATOM 1046 O GLN A 66 10.162 4.754 3.037 1.00 0.00 O ATOM 1047 CB GLN A 66 10.883 1.834 4.109 1.00 0.00 C ATOM 1048 CG GLN A 66 11.809 1.569 2.933 1.00 0.00 C ATOM 1049 CD GLN A 66 13.209 1.186 3.368 1.00 0.00 C ATOM 1050 OE1 GLN A 66 14.168 1.922 3.135 1.00 0.00 O ATOM 1051 NE2 GLN A 66 13.335 0.027 4.004 1.00 0.00 N ATOM 0 H GLN A 66 8.993 0.608 3.106 1.00 0.00 H new ATOM 0 HA GLN A 66 9.141 2.994 4.601 1.00 0.00 H new ATOM 0 HB2 GLN A 66 11.406 2.449 4.841 1.00 0.00 H new ATOM 0 HB3 GLN A 66 10.649 0.888 4.597 1.00 0.00 H new ATOM 0 HG2 GLN A 66 11.392 0.770 2.320 1.00 0.00 H new ATOM 0 HG3 GLN A 66 11.858 2.459 2.306 1.00 0.00 H new ATOM 0 HE21 GLN A 66 12.513 -0.552 4.176 1.00 0.00 H new ATOM 0 HE22 GLN A 66 14.254 -0.284 4.320 1.00 0.00 H new ATOM 1060 N ASN A 67 9.749 3.257 1.410 1.00 0.00 N ATOM 1061 CA ASN A 67 9.991 4.203 0.326 1.00 0.00 C ATOM 1062 C ASN A 67 8.851 5.212 0.220 1.00 0.00 C ATOM 1063 O ASN A 67 9.079 6.421 0.169 1.00 0.00 O ATOM 1064 CB ASN A 67 10.154 3.459 -1.001 1.00 0.00 C ATOM 1065 CG ASN A 67 11.594 3.071 -1.273 1.00 0.00 C ATOM 1066 OD1 ASN A 67 12.520 3.826 -0.974 1.00 0.00 O ATOM 1067 ND2 ASN A 67 11.791 1.888 -1.843 1.00 0.00 N ATOM 0 H ASN A 67 9.496 2.318 1.102 1.00 0.00 H new ATOM 0 HA ASN A 67 10.911 4.743 0.547 1.00 0.00 H new ATOM 0 HB2 ASN A 67 9.535 2.562 -0.990 1.00 0.00 H new ATOM 0 HB3 ASN A 67 9.790 4.087 -1.814 1.00 0.00 H new ATOM 0 HD21 ASN A 67 12.739 1.573 -2.050 1.00 0.00 H new ATOM 0 HD22 ASN A 67 10.994 1.294 -2.074 1.00 0.00 H new ATOM 1074 N THR A 68 7.622 4.706 0.189 1.00 0.00 N ATOM 1075 CA THR A 68 6.446 5.562 0.089 1.00 0.00 C ATOM 1076 C THR A 68 6.429 6.605 1.200 1.00 0.00 C ATOM 1077 O THR A 68 6.231 7.793 0.946 1.00 0.00 O ATOM 1078 CB THR A 68 5.146 4.739 0.152 1.00 0.00 C ATOM 1079 OG1 THR A 68 5.129 3.766 -0.898 1.00 0.00 O ATOM 1080 CG2 THR A 68 3.927 5.642 0.033 1.00 0.00 C ATOM 0 H THR A 68 7.415 3.708 0.232 1.00 0.00 H new ATOM 0 HA THR A 68 6.502 6.065 -0.876 1.00 0.00 H new ATOM 0 HB THR A 68 5.111 4.232 1.116 1.00 0.00 H new ATOM 0 HG1 THR A 68 5.665 2.989 -0.633 1.00 0.00 H new ATOM 0 HG21 THR A 68 3.021 5.038 0.080 1.00 0.00 H new ATOM 0 HG22 THR A 68 3.926 6.362 0.851 1.00 0.00 H new ATOM 0 HG23 THR A 68 3.960 6.174 -0.918 1.00 0.00 H new ATOM 1088 N ARG A 69 6.639 6.154 2.432 1.00 0.00 N ATOM 1089 CA ARG A 69 6.647 7.049 3.583 1.00 0.00 C ATOM 1090 C ARG A 69 7.648 8.184 3.382 1.00 0.00 C ATOM 1091 O ARG A 69 7.297 9.359 3.480 1.00 0.00 O ATOM 1092 CB ARG A 69 6.988 6.274 4.857 1.00 0.00 C ATOM 1093 CG ARG A 69 5.776 5.662 5.539 1.00 0.00 C ATOM 1094 CD ARG A 69 5.986 5.536 7.040 1.00 0.00 C ATOM 1095 NE ARG A 69 6.732 4.330 7.389 1.00 0.00 N ATOM 1096 CZ ARG A 69 7.437 4.200 8.507 1.00 0.00 C ATOM 1097 NH1 ARG A 69 7.492 5.196 9.380 1.00 0.00 N ATOM 1098 NH2 ARG A 69 8.089 3.071 8.754 1.00 0.00 N ATOM 0 H ARG A 69 6.806 5.174 2.659 1.00 0.00 H new ATOM 0 HA ARG A 69 5.651 7.479 3.684 1.00 0.00 H new ATOM 0 HB2 ARG A 69 7.695 5.482 4.612 1.00 0.00 H new ATOM 0 HB3 ARG A 69 7.489 6.943 5.556 1.00 0.00 H new ATOM 0 HG2 ARG A 69 4.898 6.277 5.344 1.00 0.00 H new ATOM 0 HG3 ARG A 69 5.576 4.678 5.115 1.00 0.00 H new ATOM 0 HD2 ARG A 69 6.522 6.412 7.406 1.00 0.00 H new ATOM 0 HD3 ARG A 69 5.018 5.521 7.541 1.00 0.00 H new ATOM 0 HE ARG A 69 6.710 3.545 6.739 1.00 0.00 H new ATOM 0 HH11 ARG A 69 6.992 6.065 9.194 1.00 0.00 H new ATOM 0 HH12 ARG A 69 8.034 5.093 10.238 1.00 0.00 H new ATOM 0 HH21 ARG A 69 8.049 2.302 8.085 1.00 0.00 H new ATOM 0 HH22 ARG A 69 8.630 2.972 9.613 1.00 0.00 H new