USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 490 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 44 LYS NZ :NH3+ 158:sc= 0.00209 (180deg=0) USER MOD Set 1.2: A 48 MET CE :methyl -118:sc= -3.42 (180deg=-6.79!) USER MOD Single : A 20 GLN : amide:sc= -0.296 X(o=-0.3,f=-0.012) USER MOD Single : A 22 GLN : amide:sc= -0.346 K(o=-0.35,f=-2.5!) USER MOD Single : A 27 GLN : amide:sc= -0.317 X(o=-0.32,f=-0.74) USER MOD Single : A 29 TYR OH : rot 180:sc= -0.815 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 146:sc= -1.23 (180deg=-1.51) USER MOD Single : A 33 SER OG : rot -40:sc= 1.1 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.402 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -0.0768 X(o=-0.077,f=0) USER MOD Single : A 46 THR OG1 : rot 110:sc= -3.14! USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 69 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 70 HIS : no HD1:sc= -0.688 X(o=-0.69,f=-0.3) USER MOD Single : A 71 TYR OH : rot 180:sc=-0.00758 USER MOD Single : A 72 LYS NZ :NH3+ -161:sc= -0.0503 (180deg=-0.321) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 82 LYS NZ :NH3+ -156:sc= 0.211 (180deg=0.0331) USER MOD ----------------------------------------------------------------- ATOM 291 N GLN A 20 -9.246 -6.981 -9.975 1.00 0.00 N ATOM 292 CA GLN A 20 -9.133 -5.535 -10.167 1.00 0.00 C ATOM 293 C GLN A 20 -8.573 -4.877 -8.915 1.00 0.00 C ATOM 294 O GLN A 20 -7.563 -4.172 -8.962 1.00 0.00 O ATOM 295 CB GLN A 20 -10.501 -4.924 -10.490 1.00 0.00 C ATOM 296 CG GLN A 20 -10.666 -4.527 -11.948 1.00 0.00 C ATOM 297 CD GLN A 20 -10.872 -3.034 -12.124 1.00 0.00 C ATOM 298 OE1 GLN A 20 -11.967 -2.582 -12.461 1.00 0.00 O ATOM 299 NE2 GLN A 20 -9.817 -2.260 -11.896 1.00 0.00 N ATOM 0 HA GLN A 20 -8.456 -5.358 -11.003 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -11.280 -5.640 -10.228 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.653 -4.045 -9.864 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -9.784 -4.837 -12.508 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -11.517 -5.060 -12.372 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.929 -2.677 -11.619 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.895 -1.248 -11.998 1.00 0.00 H new ATOM 308 N ARG A 21 -9.246 -5.115 -7.796 1.00 0.00 N ATOM 309 CA ARG A 21 -8.847 -4.558 -6.509 1.00 0.00 C ATOM 310 C ARG A 21 -7.349 -4.710 -6.270 1.00 0.00 C ATOM 311 O ARG A 21 -6.644 -3.725 -6.054 1.00 0.00 O ATOM 312 CB ARG A 21 -9.632 -5.239 -5.396 1.00 0.00 C ATOM 313 CG ARG A 21 -11.060 -4.727 -5.276 1.00 0.00 C ATOM 314 CD ARG A 21 -12.014 -5.815 -4.817 1.00 0.00 C ATOM 315 NE ARG A 21 -12.157 -5.835 -3.363 1.00 0.00 N ATOM 316 CZ ARG A 21 -13.325 -5.816 -2.721 1.00 0.00 C ATOM 317 NH1 ARG A 21 -14.469 -5.791 -3.395 1.00 0.00 N ATOM 318 NH2 ARG A 21 -13.349 -5.825 -1.395 1.00 0.00 N ATOM 0 H ARG A 21 -10.082 -5.698 -7.755 1.00 0.00 H new ATOM 0 HA ARG A 21 -9.069 -3.491 -6.515 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.651 -6.314 -5.578 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -9.116 -5.085 -4.448 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -11.090 -3.896 -4.571 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -11.389 -4.339 -6.240 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -12.990 -5.659 -5.276 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -11.652 -6.784 -5.160 1.00 0.00 H new ATOM 0 HE ARG A 21 -11.306 -5.866 -2.802 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -14.460 -5.786 -4.415 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -15.357 -5.777 -2.893 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -12.475 -5.846 -0.869 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -14.241 -5.810 -0.901 1.00 0.00 H new ATOM 332 N GLN A 22 -6.868 -5.946 -6.309 1.00 0.00 N ATOM 333 CA GLN A 22 -5.452 -6.216 -6.096 1.00 0.00 C ATOM 334 C GLN A 22 -4.613 -5.733 -7.279 1.00 0.00 C ATOM 335 O GLN A 22 -3.391 -5.639 -7.180 1.00 0.00 O ATOM 336 CB GLN A 22 -5.223 -7.711 -5.860 1.00 0.00 C ATOM 337 CG GLN A 22 -4.972 -8.061 -4.400 1.00 0.00 C ATOM 338 CD GLN A 22 -6.130 -8.812 -3.771 1.00 0.00 C ATOM 339 OE1 GLN A 22 -6.969 -9.381 -4.470 1.00 0.00 O ATOM 340 NE2 GLN A 22 -6.182 -8.815 -2.444 1.00 0.00 N ATOM 0 H GLN A 22 -7.435 -6.775 -6.486 1.00 0.00 H new ATOM 0 HA GLN A 22 -5.136 -5.666 -5.210 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -6.093 -8.265 -6.214 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.372 -8.039 -6.456 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.069 -8.666 -4.326 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.789 -7.146 -3.837 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -5.465 -8.330 -1.904 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -6.939 -9.302 -1.964 1.00 0.00 H new ATOM 349 N ALA A 23 -5.270 -5.422 -8.396 1.00 0.00 N ATOM 350 CA ALA A 23 -4.563 -4.946 -9.585 1.00 0.00 C ATOM 351 C ALA A 23 -4.009 -3.545 -9.367 1.00 0.00 C ATOM 352 O ALA A 23 -2.798 -3.359 -9.236 1.00 0.00 O ATOM 353 CB ALA A 23 -5.473 -4.957 -10.803 1.00 0.00 C ATOM 0 H ALA A 23 -6.282 -5.490 -8.503 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.731 -5.627 -9.764 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.922 -4.598 -11.672 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -5.821 -5.973 -10.988 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.329 -4.307 -10.623 1.00 0.00 H new ATOM 359 N LEU A 24 -4.902 -2.562 -9.323 1.00 0.00 N ATOM 360 CA LEU A 24 -4.497 -1.186 -9.115 1.00 0.00 C ATOM 361 C LEU A 24 -3.850 -1.037 -7.740 1.00 0.00 C ATOM 362 O LEU A 24 -2.932 -0.240 -7.556 1.00 0.00 O ATOM 363 CB LEU A 24 -5.704 -0.260 -9.260 1.00 0.00 C ATOM 364 CG LEU A 24 -5.910 0.337 -10.655 1.00 0.00 C ATOM 365 CD1 LEU A 24 -4.694 1.143 -11.090 1.00 0.00 C ATOM 366 CD2 LEU A 24 -6.211 -0.765 -11.659 1.00 0.00 C ATOM 0 H LEU A 24 -5.907 -2.697 -9.429 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.762 -0.906 -9.869 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.601 -0.814 -8.985 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.602 0.557 -8.545 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.762 1.015 -10.615 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.867 1.555 -12.084 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.525 1.956 -10.384 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.818 0.495 -11.114 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.355 -0.328 -12.647 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.377 -1.466 -11.691 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.117 -1.292 -11.360 1.00 0.00 H new ATOM 378 N GLY A 25 -4.319 -1.826 -6.777 1.00 0.00 N ATOM 379 CA GLY A 25 -3.750 -1.768 -5.444 1.00 0.00 C ATOM 380 C GLY A 25 -2.278 -2.124 -5.460 1.00 0.00 C ATOM 381 O GLY A 25 -1.466 -1.499 -4.774 1.00 0.00 O ATOM 0 H GLY A 25 -5.077 -2.499 -6.895 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.880 -0.767 -5.034 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.285 -2.454 -4.787 1.00 0.00 H new ATOM 385 N GLU A 26 -1.928 -3.116 -6.273 1.00 0.00 N ATOM 386 CA GLU A 26 -0.540 -3.529 -6.399 1.00 0.00 C ATOM 387 C GLU A 26 0.297 -2.363 -6.908 1.00 0.00 C ATOM 388 O GLU A 26 1.491 -2.271 -6.624 1.00 0.00 O ATOM 389 CB GLU A 26 -0.408 -4.723 -7.346 1.00 0.00 C ATOM 390 CG GLU A 26 0.870 -5.520 -7.142 1.00 0.00 C ATOM 391 CD GLU A 26 1.045 -6.619 -8.171 1.00 0.00 C ATOM 392 OE1 GLU A 26 0.365 -7.660 -8.051 1.00 0.00 O ATOM 393 OE2 GLU A 26 1.862 -6.439 -9.099 1.00 0.00 O ATOM 0 H GLU A 26 -2.583 -3.644 -6.850 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.179 -3.834 -5.417 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.264 -5.383 -7.207 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.444 -4.366 -8.375 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.725 -4.846 -7.188 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.864 -5.960 -6.145 1.00 0.00 H new ATOM 400 N GLN A 27 -0.345 -1.461 -7.655 1.00 0.00 N ATOM 401 CA GLN A 27 0.342 -0.295 -8.185 1.00 0.00 C ATOM 402 C GLN A 27 0.839 0.581 -7.040 1.00 0.00 C ATOM 403 O GLN A 27 1.863 1.251 -7.161 1.00 0.00 O ATOM 404 CB GLN A 27 -0.568 0.501 -9.125 1.00 0.00 C ATOM 405 CG GLN A 27 -0.336 0.194 -10.595 1.00 0.00 C ATOM 406 CD GLN A 27 -1.193 1.047 -11.512 1.00 0.00 C ATOM 407 OE1 GLN A 27 -1.427 2.225 -11.243 1.00 0.00 O ATOM 408 NE2 GLN A 27 -1.665 0.454 -12.604 1.00 0.00 N ATOM 0 H GLN A 27 -1.333 -1.520 -7.902 1.00 0.00 H new ATOM 0 HA GLN A 27 1.200 -0.633 -8.766 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.608 0.289 -8.877 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.411 1.566 -8.955 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.715 0.354 -10.834 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.549 -0.859 -10.780 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.446 -0.525 -12.788 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.246 0.978 -13.258 1.00 0.00 H new ATOM 417 N LEU A 28 0.124 0.547 -5.915 1.00 0.00 N ATOM 418 CA LEU A 28 0.521 1.317 -4.742 1.00 0.00 C ATOM 419 C LEU A 28 1.886 0.834 -4.259 1.00 0.00 C ATOM 420 O LEU A 28 2.736 1.628 -3.857 1.00 0.00 O ATOM 421 CB LEU A 28 -0.519 1.171 -3.619 1.00 0.00 C ATOM 422 CG LEU A 28 -0.550 2.316 -2.596 1.00 0.00 C ATOM 423 CD1 LEU A 28 -1.257 3.532 -3.173 1.00 0.00 C ATOM 424 CD2 LEU A 28 -1.230 1.872 -1.303 1.00 0.00 C ATOM 0 H LEU A 28 -0.727 -0.002 -5.794 1.00 0.00 H new ATOM 0 HA LEU A 28 0.582 2.371 -5.014 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.507 1.084 -4.071 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.328 0.238 -3.089 1.00 0.00 H new ATOM 0 HG LEU A 28 0.480 2.590 -2.366 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.268 4.332 -2.433 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.729 3.870 -4.065 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.281 3.267 -3.436 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.240 2.700 -0.594 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.254 1.566 -1.517 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.682 1.033 -0.873 1.00 0.00 H new ATOM 436 N TYR A 29 2.082 -0.484 -4.311 1.00 0.00 N ATOM 437 CA TYR A 29 3.338 -1.098 -3.887 1.00 0.00 C ATOM 438 C TYR A 29 4.490 -0.765 -4.839 1.00 0.00 C ATOM 439 O TYR A 29 5.541 -0.300 -4.405 1.00 0.00 O ATOM 440 CB TYR A 29 3.178 -2.618 -3.776 1.00 0.00 C ATOM 441 CG TYR A 29 4.458 -3.339 -3.406 1.00 0.00 C ATOM 442 CD1 TYR A 29 5.170 -2.989 -2.265 1.00 0.00 C ATOM 443 CD2 TYR A 29 4.956 -4.365 -4.199 1.00 0.00 C ATOM 444 CE1 TYR A 29 6.340 -3.641 -1.925 1.00 0.00 C ATOM 445 CE2 TYR A 29 6.128 -5.021 -3.865 1.00 0.00 C ATOM 446 CZ TYR A 29 6.814 -4.654 -2.728 1.00 0.00 C ATOM 447 OH TYR A 29 7.981 -5.302 -2.395 1.00 0.00 O ATOM 0 H TYR A 29 1.383 -1.148 -4.644 1.00 0.00 H new ATOM 0 HA TYR A 29 3.585 -0.685 -2.909 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.417 -2.841 -3.028 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.814 -3.007 -4.727 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.803 -2.194 -1.633 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.420 -4.655 -5.090 1.00 0.00 H new ATOM 0 HE1 TYR A 29 6.880 -3.357 -1.034 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.503 -5.816 -4.492 1.00 0.00 H new ATOM 0 HH TYR A 29 8.175 -5.991 -3.065 1.00 0.00 H new ATOM 457 N LYS A 30 4.307 -1.007 -6.136 1.00 0.00 N ATOM 458 CA LYS A 30 5.368 -0.721 -7.100 1.00 0.00 C ATOM 459 C LYS A 30 5.715 0.764 -7.098 1.00 0.00 C ATOM 460 O LYS A 30 6.865 1.142 -7.319 1.00 0.00 O ATOM 461 CB LYS A 30 4.982 -1.178 -8.513 1.00 0.00 C ATOM 462 CG LYS A 30 3.636 -0.664 -8.990 1.00 0.00 C ATOM 463 CD LYS A 30 3.043 -1.580 -10.053 1.00 0.00 C ATOM 464 CE LYS A 30 3.702 -1.368 -11.405 1.00 0.00 C ATOM 465 NZ LYS A 30 3.234 -2.362 -12.412 1.00 0.00 N ATOM 0 H LYS A 30 3.452 -1.393 -6.538 1.00 0.00 H new ATOM 0 HA LYS A 30 6.249 -1.285 -6.794 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.752 -0.849 -9.211 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.972 -2.268 -8.540 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.951 -0.591 -8.145 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.750 0.342 -9.395 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.164 -2.619 -9.747 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.972 -1.395 -10.137 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.485 -0.361 -11.761 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.784 -1.442 -11.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.707 -2.184 -13.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.463 -3.322 -12.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.205 -2.274 -12.534 1.00 0.00 H new ATOM 479 N LYS A 31 4.717 1.603 -6.836 1.00 0.00 N ATOM 480 CA LYS A 31 4.931 3.046 -6.794 1.00 0.00 C ATOM 481 C LYS A 31 5.903 3.408 -5.674 1.00 0.00 C ATOM 482 O LYS A 31 6.760 4.277 -5.839 1.00 0.00 O ATOM 483 CB LYS A 31 3.605 3.779 -6.598 1.00 0.00 C ATOM 484 CG LYS A 31 3.573 5.161 -7.233 1.00 0.00 C ATOM 485 CD LYS A 31 2.628 5.212 -8.425 1.00 0.00 C ATOM 486 CE LYS A 31 1.651 6.373 -8.316 1.00 0.00 C ATOM 487 NZ LYS A 31 2.349 7.677 -8.167 1.00 0.00 N ATOM 0 H LYS A 31 3.757 1.311 -6.651 1.00 0.00 H new ATOM 0 HA LYS A 31 5.363 3.356 -7.746 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.801 3.176 -7.019 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.406 3.874 -5.530 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.262 5.895 -6.490 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.578 5.438 -7.553 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.206 5.307 -9.344 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.075 4.275 -8.492 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.019 6.400 -9.204 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.993 6.214 -7.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.803 8.420 -8.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.437 7.910 -7.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.296 7.614 -8.592 1.00 0.00 H new ATOM 501 N VAL A 32 5.779 2.719 -4.542 1.00 0.00 N ATOM 502 CA VAL A 32 6.663 2.953 -3.408 1.00 0.00 C ATOM 503 C VAL A 32 7.982 2.226 -3.620 1.00 0.00 C ATOM 504 O VAL A 32 9.049 2.759 -3.316 1.00 0.00 O ATOM 505 CB VAL A 32 6.028 2.500 -2.078 1.00 0.00 C ATOM 506 CG1 VAL A 32 4.841 3.382 -1.718 1.00 0.00 C ATOM 507 CG2 VAL A 32 5.616 1.041 -2.134 1.00 0.00 C ATOM 0 H VAL A 32 5.076 1.996 -4.388 1.00 0.00 H new ATOM 0 HA VAL A 32 6.837 4.027 -3.344 1.00 0.00 H new ATOM 0 HB VAL A 32 6.781 2.604 -1.297 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.409 3.044 -0.776 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.173 4.415 -1.615 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.090 3.320 -2.505 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.172 0.752 -1.182 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.888 0.899 -2.932 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.492 0.423 -2.328 1.00 0.00 H new ATOM 517 N SER A 33 7.908 1.015 -4.170 1.00 0.00 N ATOM 518 CA SER A 33 9.104 0.233 -4.449 1.00 0.00 C ATOM 519 C SER A 33 9.825 0.779 -5.683 1.00 0.00 C ATOM 520 O SER A 33 10.787 0.181 -6.165 1.00 0.00 O ATOM 521 CB SER A 33 8.741 -1.240 -4.661 1.00 0.00 C ATOM 522 OG SER A 33 9.524 -2.081 -3.831 1.00 0.00 O ATOM 0 H SER A 33 7.034 0.558 -4.429 1.00 0.00 H new ATOM 0 HA SER A 33 9.772 0.310 -3.591 1.00 0.00 H new ATOM 0 HB2 SER A 33 7.684 -1.392 -4.445 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.895 -1.509 -5.706 1.00 0.00 H new ATOM 0 HG SER A 33 10.444 -1.745 -3.800 1.00 0.00 H new ATOM 528 N ALA A 34 9.357 1.925 -6.186 1.00 0.00 N ATOM 529 CA ALA A 34 9.957 2.558 -7.353 1.00 0.00 C ATOM 530 C ALA A 34 11.420 2.920 -7.104 1.00 0.00 C ATOM 531 O ALA A 34 12.115 3.369 -8.013 1.00 0.00 O ATOM 532 CB ALA A 34 9.161 3.795 -7.741 1.00 0.00 C ATOM 0 H ALA A 34 8.561 2.431 -5.798 1.00 0.00 H new ATOM 0 HA ALA A 34 9.931 1.844 -8.176 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.617 4.262 -8.614 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.136 3.509 -7.976 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.159 4.502 -6.911 1.00 0.00 H new ATOM 538 N LYS A 35 11.886 2.722 -5.871 1.00 0.00 N ATOM 539 CA LYS A 35 13.266 3.030 -5.521 1.00 0.00 C ATOM 540 C LYS A 35 14.099 1.751 -5.424 1.00 0.00 C ATOM 541 O LYS A 35 15.328 1.797 -5.491 1.00 0.00 O ATOM 542 CB LYS A 35 13.319 3.786 -4.192 1.00 0.00 C ATOM 543 CG LYS A 35 12.416 5.008 -4.150 1.00 0.00 C ATOM 544 CD LYS A 35 13.188 6.285 -4.453 1.00 0.00 C ATOM 545 CE LYS A 35 13.034 7.310 -3.340 1.00 0.00 C ATOM 546 NZ LYS A 35 12.831 8.686 -3.873 1.00 0.00 N ATOM 0 H LYS A 35 11.328 2.351 -5.102 1.00 0.00 H new ATOM 0 HA LYS A 35 13.684 3.659 -6.307 1.00 0.00 H new ATOM 0 HB2 LYS A 35 13.036 3.108 -3.387 1.00 0.00 H new ATOM 0 HB3 LYS A 35 14.346 4.097 -4.001 1.00 0.00 H new ATOM 0 HG2 LYS A 35 11.609 4.890 -4.873 1.00 0.00 H new ATOM 0 HG3 LYS A 35 11.954 5.086 -3.166 1.00 0.00 H new ATOM 0 HD2 LYS A 35 14.244 6.049 -4.588 1.00 0.00 H new ATOM 0 HD3 LYS A 35 12.834 6.711 -5.392 1.00 0.00 H new ATOM 0 HE2 LYS A 35 12.188 7.037 -2.710 1.00 0.00 H new ATOM 0 HE3 LYS A 35 13.921 7.294 -2.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 12.731 9.353 -3.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 13.650 8.958 -4.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 11.970 8.709 -4.456 1.00 0.00 H new ATOM 560 N THR A 36 13.424 0.611 -5.278 1.00 0.00 N ATOM 561 CA THR A 36 14.102 -0.682 -5.185 1.00 0.00 C ATOM 562 C THR A 36 13.098 -1.805 -4.936 1.00 0.00 C ATOM 563 O THR A 36 11.928 -1.549 -4.648 1.00 0.00 O ATOM 564 CB THR A 36 15.155 -0.662 -4.072 1.00 0.00 C ATOM 565 OG1 THR A 36 15.715 -1.954 -3.886 1.00 0.00 O ATOM 566 CG2 THR A 36 14.610 -0.188 -2.740 1.00 0.00 C ATOM 0 H THR A 36 12.407 0.557 -5.222 1.00 0.00 H new ATOM 0 HA THR A 36 14.601 -0.868 -6.136 1.00 0.00 H new ATOM 0 HB THR A 36 15.914 0.047 -4.402 1.00 0.00 H new ATOM 0 HG1 THR A 36 16.386 -1.920 -3.173 1.00 0.00 H new ATOM 0 HG21 THR A 36 15.407 -0.198 -1.996 1.00 0.00 H new ATOM 0 HG22 THR A 36 14.224 0.826 -2.845 1.00 0.00 H new ATOM 0 HG23 THR A 36 13.806 -0.851 -2.419 1.00 0.00 H new ATOM 574 N SER A 37 13.558 -3.049 -5.048 1.00 0.00 N ATOM 575 CA SER A 37 12.694 -4.209 -4.835 1.00 0.00 C ATOM 576 C SER A 37 12.768 -4.690 -3.387 1.00 0.00 C ATOM 577 O SER A 37 12.747 -5.891 -3.118 1.00 0.00 O ATOM 578 CB SER A 37 13.083 -5.344 -5.784 1.00 0.00 C ATOM 579 OG SER A 37 12.344 -5.275 -6.992 1.00 0.00 O ATOM 0 H SER A 37 14.523 -3.280 -5.285 1.00 0.00 H new ATOM 0 HA SER A 37 11.668 -3.907 -5.044 1.00 0.00 H new ATOM 0 HB2 SER A 37 14.149 -5.290 -6.003 1.00 0.00 H new ATOM 0 HB3 SER A 37 12.905 -6.304 -5.300 1.00 0.00 H new ATOM 0 HG SER A 37 12.612 -6.010 -7.582 1.00 0.00 H new ATOM 585 N ASN A 38 12.829 -3.740 -2.463 1.00 0.00 N ATOM 586 CA ASN A 38 12.877 -4.061 -1.042 1.00 0.00 C ATOM 587 C ASN A 38 11.481 -4.398 -0.525 1.00 0.00 C ATOM 588 O ASN A 38 10.650 -3.508 -0.335 1.00 0.00 O ATOM 589 CB ASN A 38 13.477 -2.906 -0.243 1.00 0.00 C ATOM 590 CG ASN A 38 14.785 -3.284 0.424 1.00 0.00 C ATOM 591 OD1 ASN A 38 14.819 -4.138 1.309 1.00 0.00 O ATOM 592 ND2 ASN A 38 15.872 -2.647 0.003 1.00 0.00 N ATOM 0 H ASN A 38 12.846 -2.742 -2.671 1.00 0.00 H new ATOM 0 HA ASN A 38 13.517 -4.933 -0.912 1.00 0.00 H new ATOM 0 HB2 ASN A 38 13.642 -2.056 -0.906 1.00 0.00 H new ATOM 0 HB3 ASN A 38 12.764 -2.584 0.516 1.00 0.00 H new ATOM 0 HD21 ASN A 38 16.780 -2.859 0.416 1.00 0.00 H new ATOM 0 HD22 ASN A 38 15.799 -1.945 -0.734 1.00 0.00 H new ATOM 599 N GLU A 39 11.223 -5.681 -0.306 1.00 0.00 N ATOM 600 CA GLU A 39 9.921 -6.126 0.181 1.00 0.00 C ATOM 601 C GLU A 39 9.607 -5.533 1.552 1.00 0.00 C ATOM 602 O GLU A 39 8.443 -5.331 1.897 1.00 0.00 O ATOM 603 CB GLU A 39 9.878 -7.652 0.251 1.00 0.00 C ATOM 604 CG GLU A 39 9.883 -8.324 -1.113 1.00 0.00 C ATOM 605 CD GLU A 39 11.279 -8.677 -1.584 1.00 0.00 C ATOM 606 OE1 GLU A 39 12.128 -9.011 -0.731 1.00 0.00 O ATOM 607 OE2 GLU A 39 11.524 -8.619 -2.807 1.00 0.00 O ATOM 0 H GLU A 39 11.896 -6.432 -0.457 1.00 0.00 H new ATOM 0 HA GLU A 39 9.164 -5.775 -0.521 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.735 -8.005 0.824 1.00 0.00 H new ATOM 0 HB3 GLU A 39 8.984 -7.957 0.794 1.00 0.00 H new ATOM 0 HG2 GLU A 39 9.278 -9.230 -1.070 1.00 0.00 H new ATOM 0 HG3 GLU A 39 9.414 -7.662 -1.841 1.00 0.00 H new ATOM 614 N GLU A 40 10.648 -5.257 2.329 1.00 0.00 N ATOM 615 CA GLU A 40 10.477 -4.686 3.661 1.00 0.00 C ATOM 616 C GLU A 40 10.330 -3.168 3.597 1.00 0.00 C ATOM 617 O GLU A 40 9.767 -2.553 4.500 1.00 0.00 O ATOM 618 CB GLU A 40 11.660 -5.062 4.555 1.00 0.00 C ATOM 619 CG GLU A 40 11.733 -6.548 4.869 1.00 0.00 C ATOM 620 CD GLU A 40 12.127 -6.823 6.307 1.00 0.00 C ATOM 621 OE1 GLU A 40 13.032 -6.130 6.818 1.00 0.00 O ATOM 622 OE2 GLU A 40 11.533 -7.733 6.923 1.00 0.00 O ATOM 0 H GLU A 40 11.619 -5.419 2.061 1.00 0.00 H new ATOM 0 HA GLU A 40 9.562 -5.098 4.087 1.00 0.00 H new ATOM 0 HB2 GLU A 40 12.586 -4.756 4.068 1.00 0.00 H new ATOM 0 HB3 GLU A 40 11.592 -4.504 5.489 1.00 0.00 H new ATOM 0 HG2 GLU A 40 10.764 -7.006 4.668 1.00 0.00 H new ATOM 0 HG3 GLU A 40 12.454 -7.021 4.202 1.00 0.00 H new ATOM 629 N ALA A 41 10.843 -2.569 2.526 1.00 0.00 N ATOM 630 CA ALA A 41 10.773 -1.123 2.340 1.00 0.00 C ATOM 631 C ALA A 41 9.402 -0.685 1.842 1.00 0.00 C ATOM 632 O ALA A 41 8.617 -0.090 2.580 1.00 0.00 O ATOM 633 CB ALA A 41 11.839 -0.677 1.362 1.00 0.00 C ATOM 0 H ALA A 41 11.314 -3.066 1.770 1.00 0.00 H new ATOM 0 HA ALA A 41 10.943 -0.655 3.310 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.781 0.403 1.228 1.00 0.00 H new ATOM 0 HB2 ALA A 41 12.823 -0.942 1.750 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.682 -1.171 0.403 1.00 0.00 H new ATOM 639 N ALA A 42 9.132 -0.976 0.576 1.00 0.00 N ATOM 640 CA ALA A 42 7.870 -0.614 -0.049 1.00 0.00 C ATOM 641 C ALA A 42 6.690 -1.162 0.735 1.00 0.00 C ATOM 642 O ALA A 42 5.657 -0.505 0.860 1.00 0.00 O ATOM 643 CB ALA A 42 7.838 -1.116 -1.483 1.00 0.00 C ATOM 0 H ALA A 42 9.778 -1.467 -0.042 1.00 0.00 H new ATOM 0 HA ALA A 42 7.789 0.473 -0.052 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.889 -0.841 -1.944 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.658 -0.667 -2.044 1.00 0.00 H new ATOM 0 HB3 ALA A 42 7.944 -2.201 -1.491 1.00 0.00 H new ATOM 649 N GLY A 43 6.850 -2.364 1.278 1.00 0.00 N ATOM 650 CA GLY A 43 5.788 -2.963 2.058 1.00 0.00 C ATOM 651 C GLY A 43 5.535 -2.198 3.339 1.00 0.00 C ATOM 652 O GLY A 43 4.428 -2.224 3.877 1.00 0.00 O ATOM 0 H GLY A 43 7.694 -2.931 1.191 1.00 0.00 H new ATOM 0 HA2 GLY A 43 4.874 -2.993 1.465 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.048 -3.995 2.295 1.00 0.00 H new ATOM 656 N LYS A 44 6.565 -1.512 3.826 1.00 0.00 N ATOM 657 CA LYS A 44 6.446 -0.728 5.051 1.00 0.00 C ATOM 658 C LYS A 44 5.625 0.530 4.809 1.00 0.00 C ATOM 659 O LYS A 44 4.553 0.712 5.390 1.00 0.00 O ATOM 660 CB LYS A 44 7.827 -0.344 5.583 1.00 0.00 C ATOM 661 CG LYS A 44 7.904 -0.303 7.100 1.00 0.00 C ATOM 662 CD LYS A 44 7.289 0.973 7.658 1.00 0.00 C ATOM 663 CE LYS A 44 8.228 1.668 8.631 1.00 0.00 C ATOM 664 NZ LYS A 44 7.546 2.016 9.908 1.00 0.00 N ATOM 0 H LYS A 44 7.488 -1.483 3.393 1.00 0.00 H new ATOM 0 HA LYS A 44 5.938 -1.345 5.793 1.00 0.00 H new ATOM 0 HB2 LYS A 44 8.562 -1.057 5.209 1.00 0.00 H new ATOM 0 HB3 LYS A 44 8.101 0.634 5.187 1.00 0.00 H new ATOM 0 HG2 LYS A 44 7.387 -1.168 7.515 1.00 0.00 H new ATOM 0 HG3 LYS A 44 8.945 -0.373 7.414 1.00 0.00 H new ATOM 0 HD2 LYS A 44 7.047 1.650 6.838 1.00 0.00 H new ATOM 0 HD3 LYS A 44 6.352 0.736 8.162 1.00 0.00 H new ATOM 0 HE2 LYS A 44 9.080 1.020 8.839 1.00 0.00 H new ATOM 0 HE3 LYS A 44 8.622 2.574 8.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 8.255 2.134 10.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 7.017 2.904 9.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 6.888 1.254 10.169 1.00 0.00 H new ATOM 678 N ILE A 45 6.141 1.403 3.953 1.00 0.00 N ATOM 679 CA ILE A 45 5.459 2.647 3.645 1.00 0.00 C ATOM 680 C ILE A 45 4.097 2.390 3.016 1.00 0.00 C ATOM 681 O ILE A 45 3.148 3.135 3.258 1.00 0.00 O ATOM 682 CB ILE A 45 6.307 3.554 2.737 1.00 0.00 C ATOM 683 CG1 ILE A 45 6.719 2.837 1.454 1.00 0.00 C ATOM 684 CG2 ILE A 45 7.536 4.037 3.490 1.00 0.00 C ATOM 685 CD1 ILE A 45 7.625 3.678 0.580 1.00 0.00 C ATOM 0 H ILE A 45 7.026 1.271 3.463 1.00 0.00 H new ATOM 0 HA ILE A 45 5.308 3.168 4.590 1.00 0.00 H new ATOM 0 HB ILE A 45 5.697 4.412 2.453 1.00 0.00 H new ATOM 0 HG12 ILE A 45 7.228 1.908 1.709 1.00 0.00 H new ATOM 0 HG13 ILE A 45 5.826 2.567 0.891 1.00 0.00 H new ATOM 0 HG21 ILE A 45 8.132 4.679 2.841 1.00 0.00 H new ATOM 0 HG22 ILE A 45 7.225 4.600 4.370 1.00 0.00 H new ATOM 0 HG23 ILE A 45 8.133 3.179 3.800 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.886 3.118 -0.318 1.00 0.00 H new ATOM 0 HD12 ILE A 45 7.109 4.596 0.298 1.00 0.00 H new ATOM 0 HD13 ILE A 45 8.533 3.926 1.130 1.00 0.00 H new ATOM 697 N THR A 46 3.987 1.320 2.230 1.00 0.00 N ATOM 698 CA THR A 46 2.712 0.976 1.611 1.00 0.00 C ATOM 699 C THR A 46 1.671 0.741 2.699 1.00 0.00 C ATOM 700 O THR A 46 0.483 0.996 2.504 1.00 0.00 O ATOM 701 CB THR A 46 2.845 -0.266 0.721 1.00 0.00 C ATOM 702 OG1 THR A 46 3.651 0.015 -0.406 1.00 0.00 O ATOM 703 CG2 THR A 46 1.518 -0.790 0.203 1.00 0.00 C ATOM 0 H THR A 46 4.755 0.685 2.010 1.00 0.00 H new ATOM 0 HA THR A 46 2.396 1.804 0.976 1.00 0.00 H new ATOM 0 HB THR A 46 3.293 -1.026 1.361 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.504 -0.461 -0.325 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.691 -1.669 -0.418 1.00 0.00 H new ATOM 0 HG22 THR A 46 0.880 -1.061 1.044 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.028 -0.017 -0.390 1.00 0.00 H new ATOM 711 N GLY A 47 2.132 0.262 3.855 1.00 0.00 N ATOM 712 CA GLY A 47 1.234 0.014 4.962 1.00 0.00 C ATOM 713 C GLY A 47 0.567 1.290 5.428 1.00 0.00 C ATOM 714 O GLY A 47 -0.610 1.288 5.784 1.00 0.00 O ATOM 0 H GLY A 47 3.111 0.043 4.039 1.00 0.00 H new ATOM 0 HA2 GLY A 47 0.474 -0.707 4.661 1.00 0.00 H new ATOM 0 HA3 GLY A 47 1.787 -0.432 5.788 1.00 0.00 H new ATOM 718 N MET A 48 1.318 2.388 5.403 1.00 0.00 N ATOM 719 CA MET A 48 0.779 3.681 5.803 1.00 0.00 C ATOM 720 C MET A 48 -0.289 4.117 4.810 1.00 0.00 C ATOM 721 O MET A 48 -1.413 4.441 5.192 1.00 0.00 O ATOM 722 CB MET A 48 1.890 4.729 5.885 1.00 0.00 C ATOM 723 CG MET A 48 2.733 4.620 7.145 1.00 0.00 C ATOM 724 SD MET A 48 4.072 3.423 6.982 1.00 0.00 S ATOM 725 CE MET A 48 5.493 4.454 7.337 1.00 0.00 C ATOM 0 H MET A 48 2.295 2.407 5.112 1.00 0.00 H new ATOM 0 HA MET A 48 0.332 3.586 6.792 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.538 4.629 5.014 1.00 0.00 H new ATOM 0 HB3 MET A 48 1.445 5.723 5.840 1.00 0.00 H new ATOM 0 HG2 MET A 48 3.152 5.598 7.383 1.00 0.00 H new ATOM 0 HG3 MET A 48 2.095 4.334 7.981 1.00 0.00 H new ATOM 0 HE1 MET A 48 6.146 4.486 6.465 1.00 0.00 H new ATOM 0 HE2 MET A 48 5.159 5.463 7.578 1.00 0.00 H new ATOM 0 HE3 MET A 48 6.040 4.041 8.185 1.00 0.00 H new ATOM 735 N ILE A 49 0.063 4.090 3.526 1.00 0.00 N ATOM 736 CA ILE A 49 -0.873 4.451 2.469 1.00 0.00 C ATOM 737 C ILE A 49 -1.936 3.360 2.305 1.00 0.00 C ATOM 738 O ILE A 49 -2.866 3.497 1.510 1.00 0.00 O ATOM 739 CB ILE A 49 -0.148 4.667 1.121 1.00 0.00 C ATOM 740 CG1 ILE A 49 1.097 5.538 1.316 1.00 0.00 C ATOM 741 CG2 ILE A 49 -1.085 5.304 0.103 1.00 0.00 C ATOM 742 CD1 ILE A 49 2.350 4.944 0.711 1.00 0.00 C ATOM 0 H ILE A 49 0.990 3.822 3.195 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.350 5.387 2.759 1.00 0.00 H new ATOM 0 HB ILE A 49 0.164 3.694 0.741 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.918 6.518 0.873 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.257 5.695 2.383 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -0.556 5.448 -0.839 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.943 4.652 -0.059 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.427 6.269 0.477 1.00 0.00 H new ATOM 0 HD11 ILE A 49 3.192 5.614 0.887 1.00 0.00 H new ATOM 0 HD12 ILE A 49 2.553 3.977 1.171 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.209 4.813 -0.362 1.00 0.00 H new ATOM 754 N LEU A 50 -1.800 2.280 3.080 1.00 0.00 N ATOM 755 CA LEU A 50 -2.748 1.174 3.038 1.00 0.00 C ATOM 756 C LEU A 50 -4.102 1.573 3.632 1.00 0.00 C ATOM 757 O LEU A 50 -4.977 0.728 3.819 1.00 0.00 O ATOM 758 CB LEU A 50 -2.180 -0.024 3.796 1.00 0.00 C ATOM 759 CG LEU A 50 -2.422 -1.391 3.151 1.00 0.00 C ATOM 760 CD1 LEU A 50 -2.196 -1.338 1.645 1.00 0.00 C ATOM 761 CD2 LEU A 50 -1.515 -2.427 3.783 1.00 0.00 C ATOM 0 H LEU A 50 -1.037 2.152 3.745 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.906 0.905 1.994 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.105 0.118 3.911 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -2.609 -0.034 4.798 1.00 0.00 H new ATOM 0 HG LEU A 50 -3.461 -1.671 3.323 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.375 -2.324 1.215 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.882 -0.617 1.199 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -1.169 -1.035 1.442 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.693 -3.397 3.319 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -0.474 -2.139 3.634 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -1.725 -2.491 4.851 1.00 0.00 H new ATOM 773 N ASP A 51 -4.274 2.864 3.917 1.00 0.00 N ATOM 774 CA ASP A 51 -5.522 3.364 4.474 1.00 0.00 C ATOM 775 C ASP A 51 -6.563 3.545 3.372 1.00 0.00 C ATOM 776 O ASP A 51 -7.765 3.557 3.641 1.00 0.00 O ATOM 777 CB ASP A 51 -5.287 4.694 5.193 1.00 0.00 C ATOM 778 CG ASP A 51 -6.035 4.780 6.509 1.00 0.00 C ATOM 779 OD1 ASP A 51 -5.894 3.853 7.333 1.00 0.00 O ATOM 780 OD2 ASP A 51 -6.761 5.775 6.714 1.00 0.00 O ATOM 0 H ASP A 51 -3.562 3.579 3.770 1.00 0.00 H new ATOM 0 HA ASP A 51 -5.895 2.634 5.193 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -4.220 4.821 5.376 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -5.600 5.514 4.546 1.00 0.00 H new ATOM 785 N LEU A 52 -6.097 3.675 2.131 1.00 0.00 N ATOM 786 CA LEU A 52 -6.995 3.843 0.997 1.00 0.00 C ATOM 787 C LEU A 52 -7.673 2.515 0.661 1.00 0.00 C ATOM 788 O LEU A 52 -6.999 1.512 0.425 1.00 0.00 O ATOM 789 CB LEU A 52 -6.223 4.362 -0.218 1.00 0.00 C ATOM 790 CG LEU A 52 -5.843 5.845 -0.169 1.00 0.00 C ATOM 791 CD1 LEU A 52 -5.178 6.189 1.156 1.00 0.00 C ATOM 792 CD2 LEU A 52 -4.926 6.198 -1.331 1.00 0.00 C ATOM 0 H LEU A 52 -5.106 3.667 1.889 1.00 0.00 H new ATOM 0 HA LEU A 52 -7.761 4.572 1.263 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -5.312 3.774 -0.327 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -6.823 4.187 -1.111 1.00 0.00 H new ATOM 0 HG LEU A 52 -6.756 6.434 -0.256 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.917 7.247 1.168 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -5.866 5.976 1.974 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.275 5.591 1.276 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.666 7.255 -1.281 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -4.018 5.598 -1.273 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -5.436 5.994 -2.272 1.00 0.00 H new ATOM 804 N PRO A 53 -9.019 2.481 0.641 1.00 0.00 N ATOM 805 CA PRO A 53 -9.763 1.256 0.338 1.00 0.00 C ATOM 806 C PRO A 53 -9.312 0.613 -0.969 1.00 0.00 C ATOM 807 O PRO A 53 -8.419 1.123 -1.646 1.00 0.00 O ATOM 808 CB PRO A 53 -11.215 1.725 0.236 1.00 0.00 C ATOM 809 CG PRO A 53 -11.271 2.980 1.038 1.00 0.00 C ATOM 810 CD PRO A 53 -9.914 3.621 0.914 1.00 0.00 C ATOM 0 HA PRO A 53 -9.608 0.491 1.099 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -11.500 1.906 -0.801 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -11.901 0.974 0.629 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -12.051 3.645 0.666 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -11.506 2.765 2.080 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -9.888 4.354 0.107 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -9.632 4.143 1.828 1.00 0.00 H new ATOM 818 N PRO A 54 -9.920 -0.526 -1.336 1.00 0.00 N ATOM 819 CA PRO A 54 -9.573 -1.250 -2.562 1.00 0.00 C ATOM 820 C PRO A 54 -9.633 -0.373 -3.813 1.00 0.00 C ATOM 821 O PRO A 54 -8.605 -0.062 -4.409 1.00 0.00 O ATOM 822 CB PRO A 54 -10.620 -2.367 -2.632 1.00 0.00 C ATOM 823 CG PRO A 54 -11.072 -2.556 -1.224 1.00 0.00 C ATOM 824 CD PRO A 54 -10.988 -1.202 -0.575 1.00 0.00 C ATOM 0 HA PRO A 54 -8.546 -1.613 -2.533 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -11.451 -2.090 -3.280 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -10.193 -3.285 -3.037 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -12.091 -2.942 -1.190 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -10.440 -3.277 -0.705 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -11.933 -0.664 -0.644 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -10.741 -1.278 0.484 1.00 0.00 H new ATOM 832 N GLN A 55 -10.839 0.023 -4.208 1.00 0.00 N ATOM 833 CA GLN A 55 -11.013 0.865 -5.390 1.00 0.00 C ATOM 834 C GLN A 55 -10.655 2.323 -5.103 1.00 0.00 C ATOM 835 O GLN A 55 -10.173 3.035 -5.984 1.00 0.00 O ATOM 836 CB GLN A 55 -12.442 0.765 -5.925 1.00 0.00 C ATOM 837 CG GLN A 55 -13.512 1.030 -4.882 1.00 0.00 C ATOM 838 CD GLN A 55 -14.829 1.454 -5.501 1.00 0.00 C ATOM 839 OE1 GLN A 55 -15.446 0.702 -6.256 1.00 0.00 O ATOM 840 NE2 GLN A 55 -15.266 2.668 -5.187 1.00 0.00 N ATOM 0 H GLN A 55 -11.707 -0.223 -3.731 1.00 0.00 H new ATOM 0 HA GLN A 55 -10.327 0.496 -6.153 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -12.563 1.475 -6.743 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -12.594 -0.231 -6.342 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -13.666 0.130 -4.287 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -13.167 1.808 -4.201 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -14.723 3.258 -4.557 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -16.145 3.010 -5.576 1.00 0.00 H new ATOM 849 N GLU A 56 -10.909 2.769 -3.875 1.00 0.00 N ATOM 850 CA GLU A 56 -10.624 4.151 -3.489 1.00 0.00 C ATOM 851 C GLU A 56 -9.131 4.459 -3.539 1.00 0.00 C ATOM 852 O GLU A 56 -8.735 5.624 -3.596 1.00 0.00 O ATOM 853 CB GLU A 56 -11.162 4.440 -2.086 1.00 0.00 C ATOM 854 CG GLU A 56 -12.649 4.754 -2.059 1.00 0.00 C ATOM 855 CD GLU A 56 -12.975 6.085 -2.711 1.00 0.00 C ATOM 856 OE1 GLU A 56 -12.044 6.897 -2.902 1.00 0.00 O ATOM 857 OE2 GLU A 56 -14.160 6.315 -3.031 1.00 0.00 O ATOM 0 H GLU A 56 -11.310 2.197 -3.132 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.127 4.795 -4.210 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -10.969 3.578 -1.447 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -10.614 5.281 -1.661 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -13.194 3.960 -2.570 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -12.996 4.765 -1.026 1.00 0.00 H new ATOM 864 N VAL A 57 -8.302 3.422 -3.516 1.00 0.00 N ATOM 865 CA VAL A 57 -6.859 3.612 -3.562 1.00 0.00 C ATOM 866 C VAL A 57 -6.373 3.759 -5.001 1.00 0.00 C ATOM 867 O VAL A 57 -5.380 4.438 -5.262 1.00 0.00 O ATOM 868 CB VAL A 57 -6.107 2.450 -2.877 1.00 0.00 C ATOM 869 CG1 VAL A 57 -6.313 1.144 -3.629 1.00 0.00 C ATOM 870 CG2 VAL A 57 -4.626 2.775 -2.751 1.00 0.00 C ATOM 0 H VAL A 57 -8.602 2.448 -3.466 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.642 4.530 -3.016 1.00 0.00 H new ATOM 0 HB VAL A 57 -6.518 2.324 -1.875 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -5.772 0.344 -3.124 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -7.376 0.903 -3.655 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -5.939 1.248 -4.648 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -4.111 1.945 -2.266 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -4.203 2.935 -3.743 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -4.501 3.678 -2.154 1.00 0.00 H new ATOM 880 N PHE A 58 -7.084 3.120 -5.931 1.00 0.00 N ATOM 881 CA PHE A 58 -6.734 3.173 -7.352 1.00 0.00 C ATOM 882 C PHE A 58 -6.364 4.593 -7.791 1.00 0.00 C ATOM 883 O PHE A 58 -5.290 4.817 -8.350 1.00 0.00 O ATOM 884 CB PHE A 58 -7.894 2.665 -8.214 1.00 0.00 C ATOM 885 CG PHE A 58 -8.154 1.186 -8.124 1.00 0.00 C ATOM 886 CD1 PHE A 58 -7.614 0.417 -7.105 1.00 0.00 C ATOM 887 CD2 PHE A 58 -8.953 0.569 -9.072 1.00 0.00 C ATOM 888 CE1 PHE A 58 -7.868 -0.941 -7.036 1.00 0.00 C ATOM 889 CE2 PHE A 58 -9.210 -0.784 -9.009 1.00 0.00 C ATOM 890 CZ PHE A 58 -8.669 -1.540 -7.992 1.00 0.00 C ATOM 0 H PHE A 58 -7.909 2.557 -5.725 1.00 0.00 H new ATOM 0 HA PHE A 58 -5.865 2.529 -7.491 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -8.801 3.196 -7.925 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -7.693 2.920 -9.254 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -6.989 0.883 -6.358 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -9.381 1.156 -9.872 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -7.442 -1.532 -6.238 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -9.835 -1.251 -9.756 1.00 0.00 H new ATOM 0 HZ PHE A 58 -8.870 -2.600 -7.941 1.00 0.00 H new ATOM 900 N PRO A 59 -7.259 5.574 -7.559 1.00 0.00 N ATOM 901 CA PRO A 59 -7.023 6.969 -7.951 1.00 0.00 C ATOM 902 C PRO A 59 -5.756 7.562 -7.339 1.00 0.00 C ATOM 903 O PRO A 59 -5.196 8.517 -7.874 1.00 0.00 O ATOM 904 CB PRO A 59 -8.264 7.716 -7.439 1.00 0.00 C ATOM 905 CG PRO A 59 -8.906 6.793 -6.460 1.00 0.00 C ATOM 906 CD PRO A 59 -8.575 5.404 -6.919 1.00 0.00 C ATOM 0 HA PRO A 59 -6.874 7.050 -9.028 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -7.988 8.659 -6.967 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -8.944 7.956 -8.257 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -8.530 6.971 -5.453 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -9.985 6.947 -6.429 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.531 4.703 -6.086 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -9.318 5.022 -7.619 1.00 0.00 H new ATOM 914 N LEU A 60 -5.305 7.002 -6.219 1.00 0.00 N ATOM 915 CA LEU A 60 -4.102 7.499 -5.555 1.00 0.00 C ATOM 916 C LEU A 60 -2.858 6.756 -6.028 1.00 0.00 C ATOM 917 O LEU A 60 -1.817 7.364 -6.274 1.00 0.00 O ATOM 918 CB LEU A 60 -4.237 7.389 -4.034 1.00 0.00 C ATOM 919 CG LEU A 60 -3.126 8.077 -3.234 1.00 0.00 C ATOM 920 CD1 LEU A 60 -1.934 7.154 -3.081 1.00 0.00 C ATOM 921 CD2 LEU A 60 -2.710 9.377 -3.901 1.00 0.00 C ATOM 0 H LEU A 60 -5.750 6.210 -5.755 1.00 0.00 H new ATOM 0 HA LEU A 60 -3.991 8.550 -5.822 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.195 7.816 -3.738 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.260 6.334 -3.762 1.00 0.00 H new ATOM 0 HG LEU A 60 -3.513 8.310 -2.242 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.154 7.658 -2.510 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -2.240 6.249 -2.556 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -1.549 6.890 -4.066 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.920 9.849 -3.317 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -2.343 9.169 -4.906 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -3.568 10.047 -3.959 1.00 0.00 H new ATOM 933 N LEU A 61 -2.965 5.438 -6.134 1.00 0.00 N ATOM 934 CA LEU A 61 -1.834 4.616 -6.556 1.00 0.00 C ATOM 935 C LEU A 61 -1.382 4.960 -7.976 1.00 0.00 C ATOM 936 O LEU A 61 -0.316 4.525 -8.409 1.00 0.00 O ATOM 937 CB LEU A 61 -2.179 3.126 -6.471 1.00 0.00 C ATOM 938 CG LEU A 61 -3.575 2.745 -6.959 1.00 0.00 C ATOM 939 CD1 LEU A 61 -3.542 2.358 -8.426 1.00 0.00 C ATOM 940 CD2 LEU A 61 -4.139 1.612 -6.115 1.00 0.00 C ATOM 0 H LEU A 61 -3.818 4.915 -5.935 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.012 4.832 -5.874 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -1.445 2.567 -7.052 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -2.076 2.806 -5.434 1.00 0.00 H new ATOM 0 HG LEU A 61 -4.228 3.611 -6.852 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -4.546 2.090 -8.754 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -3.180 3.200 -9.016 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -2.876 1.506 -8.563 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -5.134 1.351 -6.474 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -3.486 0.742 -6.191 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -4.201 1.930 -5.074 1.00 0.00 H new ATOM 952 N GLU A 62 -2.179 5.745 -8.699 1.00 0.00 N ATOM 953 CA GLU A 62 -1.824 6.136 -10.059 1.00 0.00 C ATOM 954 C GLU A 62 -1.561 7.643 -10.151 1.00 0.00 C ATOM 955 O GLU A 62 -1.101 8.136 -11.180 1.00 0.00 O ATOM 956 CB GLU A 62 -2.931 5.735 -11.038 1.00 0.00 C ATOM 957 CG GLU A 62 -4.270 6.397 -10.756 1.00 0.00 C ATOM 958 CD GLU A 62 -4.864 7.059 -11.985 1.00 0.00 C ATOM 959 OE1 GLU A 62 -4.098 7.672 -12.758 1.00 0.00 O ATOM 960 OE2 GLU A 62 -6.094 6.963 -12.174 1.00 0.00 O ATOM 0 H GLU A 62 -3.068 6.120 -8.368 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.907 5.612 -10.328 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -2.617 5.989 -12.050 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -3.057 4.653 -11.005 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -4.968 5.650 -10.377 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -4.144 7.143 -9.971 1.00 0.00 H new ATOM 967 N SER A 63 -1.852 8.371 -9.070 1.00 0.00 N ATOM 968 CA SER A 63 -1.643 9.818 -9.039 1.00 0.00 C ATOM 969 C SER A 63 -0.310 10.168 -8.381 1.00 0.00 C ATOM 970 O SER A 63 -0.147 10.016 -7.174 1.00 0.00 O ATOM 971 CB SER A 63 -2.785 10.505 -8.287 1.00 0.00 C ATOM 972 OG SER A 63 -3.477 11.417 -9.124 1.00 0.00 O ATOM 0 H SER A 63 -2.232 7.982 -8.207 1.00 0.00 H new ATOM 0 HA SER A 63 -1.624 10.174 -10.069 1.00 0.00 H new ATOM 0 HB2 SER A 63 -3.480 9.754 -7.911 1.00 0.00 H new ATOM 0 HB3 SER A 63 -2.387 11.033 -7.421 1.00 0.00 H new ATOM 0 HG SER A 63 -4.202 11.840 -8.618 1.00 0.00 H new ATOM 978 N ASP A 64 0.636 10.639 -9.186 1.00 0.00 N ATOM 979 CA ASP A 64 1.957 11.010 -8.687 1.00 0.00 C ATOM 980 C ASP A 64 1.874 12.068 -7.586 1.00 0.00 C ATOM 981 O ASP A 64 2.320 11.841 -6.461 1.00 0.00 O ATOM 982 CB ASP A 64 2.823 11.527 -9.838 1.00 0.00 C ATOM 983 CG ASP A 64 4.206 10.904 -9.850 1.00 0.00 C ATOM 984 OD1 ASP A 64 4.309 9.684 -9.600 1.00 0.00 O ATOM 985 OD2 ASP A 64 5.183 11.635 -10.111 1.00 0.00 O ATOM 0 H ASP A 64 0.513 10.774 -10.190 1.00 0.00 H new ATOM 0 HA ASP A 64 2.410 10.117 -8.256 1.00 0.00 H new ATOM 0 HB2 ASP A 64 2.326 11.318 -10.785 1.00 0.00 H new ATOM 0 HB3 ASP A 64 2.917 12.610 -9.760 1.00 0.00 H new ATOM 990 N GLU A 65 1.320 13.227 -7.925 1.00 0.00 N ATOM 991 CA GLU A 65 1.197 14.331 -6.973 1.00 0.00 C ATOM 992 C GLU A 65 0.525 13.897 -5.671 1.00 0.00 C ATOM 993 O GLU A 65 1.085 14.068 -4.589 1.00 0.00 O ATOM 994 CB GLU A 65 0.419 15.491 -7.602 1.00 0.00 C ATOM 995 CG GLU A 65 -0.920 15.084 -8.196 1.00 0.00 C ATOM 996 CD GLU A 65 -1.336 15.969 -9.355 1.00 0.00 C ATOM 997 OE1 GLU A 65 -1.944 17.029 -9.103 1.00 0.00 O ATOM 998 OE2 GLU A 65 -1.055 15.599 -10.515 1.00 0.00 O ATOM 0 H GLU A 65 0.948 13.429 -8.853 1.00 0.00 H new ATOM 0 HA GLU A 65 2.207 14.660 -6.728 1.00 0.00 H new ATOM 0 HB2 GLU A 65 0.252 16.257 -6.844 1.00 0.00 H new ATOM 0 HB3 GLU A 65 1.029 15.944 -8.383 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -0.864 14.050 -8.535 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -1.685 15.124 -7.420 1.00 0.00 H new ATOM 1005 N LEU A 66 -0.680 13.348 -5.778 1.00 0.00 N ATOM 1006 CA LEU A 66 -1.427 12.907 -4.605 1.00 0.00 C ATOM 1007 C LEU A 66 -0.672 11.815 -3.840 1.00 0.00 C ATOM 1008 O LEU A 66 -0.674 11.794 -2.608 1.00 0.00 O ATOM 1009 CB LEU A 66 -2.811 12.420 -5.033 1.00 0.00 C ATOM 1010 CG LEU A 66 -3.971 12.892 -4.154 1.00 0.00 C ATOM 1011 CD1 LEU A 66 -3.698 12.581 -2.690 1.00 0.00 C ATOM 1012 CD2 LEU A 66 -4.211 14.383 -4.347 1.00 0.00 C ATOM 0 H LEU A 66 -1.161 13.198 -6.665 1.00 0.00 H new ATOM 0 HA LEU A 66 -1.542 13.753 -3.927 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -2.994 12.750 -6.056 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.807 11.330 -5.046 1.00 0.00 H new ATOM 0 HG LEU A 66 -4.870 12.354 -4.455 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -4.535 12.925 -2.083 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -3.576 11.505 -2.563 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -2.787 13.090 -2.374 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -5.039 14.703 -3.715 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -3.312 14.935 -4.074 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -4.454 14.580 -5.391 1.00 0.00 H new ATOM 1024 N PHE A 67 -0.009 10.925 -4.576 1.00 0.00 N ATOM 1025 CA PHE A 67 0.772 9.847 -3.964 1.00 0.00 C ATOM 1026 C PHE A 67 1.845 10.424 -3.048 1.00 0.00 C ATOM 1027 O PHE A 67 1.940 10.057 -1.878 1.00 0.00 O ATOM 1028 CB PHE A 67 1.440 8.978 -5.035 1.00 0.00 C ATOM 1029 CG PHE A 67 1.824 7.605 -4.555 1.00 0.00 C ATOM 1030 CD1 PHE A 67 0.927 6.557 -4.653 1.00 0.00 C ATOM 1031 CD2 PHE A 67 3.080 7.356 -4.008 1.00 0.00 C ATOM 1032 CE1 PHE A 67 1.267 5.292 -4.219 1.00 0.00 C ATOM 1033 CE2 PHE A 67 3.421 6.090 -3.574 1.00 0.00 C ATOM 1034 CZ PHE A 67 2.513 5.058 -3.679 1.00 0.00 C ATOM 0 H PHE A 67 0.004 10.927 -5.596 1.00 0.00 H new ATOM 0 HA PHE A 67 0.087 9.230 -3.382 1.00 0.00 H new ATOM 0 HB2 PHE A 67 0.762 8.879 -5.883 1.00 0.00 H new ATOM 0 HB3 PHE A 67 2.332 9.488 -5.398 1.00 0.00 H new ATOM 0 HD1 PHE A 67 -0.052 6.731 -5.075 1.00 0.00 H new ATOM 0 HD2 PHE A 67 3.795 8.161 -3.922 1.00 0.00 H new ATOM 0 HE1 PHE A 67 0.555 4.484 -4.303 1.00 0.00 H new ATOM 0 HE2 PHE A 67 4.399 5.909 -3.153 1.00 0.00 H new ATOM 0 HZ PHE A 67 2.778 4.068 -3.339 1.00 0.00 H new ATOM 1044 N GLU A 68 2.652 11.327 -3.600 1.00 0.00 N ATOM 1045 CA GLU A 68 3.733 11.966 -2.852 1.00 0.00 C ATOM 1046 C GLU A 68 3.285 12.371 -1.451 1.00 0.00 C ATOM 1047 O GLU A 68 4.005 12.153 -0.483 1.00 0.00 O ATOM 1048 CB GLU A 68 4.243 13.194 -3.609 1.00 0.00 C ATOM 1049 CG GLU A 68 5.451 12.909 -4.486 1.00 0.00 C ATOM 1050 CD GLU A 68 6.365 14.110 -4.625 1.00 0.00 C ATOM 1051 OE1 GLU A 68 6.080 14.979 -5.475 1.00 0.00 O ATOM 1052 OE2 GLU A 68 7.368 14.182 -3.883 1.00 0.00 O ATOM 0 H GLU A 68 2.577 11.635 -4.570 1.00 0.00 H new ATOM 0 HA GLU A 68 4.539 11.239 -2.750 1.00 0.00 H new ATOM 0 HB2 GLU A 68 3.438 13.588 -4.230 1.00 0.00 H new ATOM 0 HB3 GLU A 68 4.501 13.972 -2.891 1.00 0.00 H new ATOM 0 HG2 GLU A 68 6.013 12.076 -4.064 1.00 0.00 H new ATOM 0 HG3 GLU A 68 5.113 12.598 -5.474 1.00 0.00 H new ATOM 1059 N GLN A 69 2.095 12.960 -1.350 1.00 0.00 N ATOM 1060 CA GLN A 69 1.560 13.394 -0.059 1.00 0.00 C ATOM 1061 C GLN A 69 1.546 12.243 0.943 1.00 0.00 C ATOM 1062 O GLN A 69 2.247 12.274 1.954 1.00 0.00 O ATOM 1063 CB GLN A 69 0.145 13.950 -0.234 1.00 0.00 C ATOM 1064 CG GLN A 69 0.065 15.112 -1.210 1.00 0.00 C ATOM 1065 CD GLN A 69 0.327 16.450 -0.546 1.00 0.00 C ATOM 1066 OE1 GLN A 69 1.452 16.744 -0.140 1.00 0.00 O ATOM 1067 NE2 GLN A 69 -0.712 17.269 -0.433 1.00 0.00 N ATOM 0 H GLN A 69 1.483 13.148 -2.144 1.00 0.00 H new ATOM 0 HA GLN A 69 2.209 14.179 0.329 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -0.511 13.150 -0.579 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -0.232 14.274 0.736 1.00 0.00 H new ATOM 0 HG2 GLN A 69 0.789 14.960 -2.011 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -0.922 15.127 -1.672 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -1.626 16.984 -0.784 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -0.596 18.183 0.004 1.00 0.00 H new ATOM 1076 N HIS A 70 0.739 11.230 0.650 1.00 0.00 N ATOM 1077 CA HIS A 70 0.631 10.070 1.527 1.00 0.00 C ATOM 1078 C HIS A 70 1.976 9.360 1.607 1.00 0.00 C ATOM 1079 O HIS A 70 2.477 9.073 2.693 1.00 0.00 O ATOM 1080 CB HIS A 70 -0.446 9.111 1.020 1.00 0.00 C ATOM 1081 CG HIS A 70 -1.770 9.773 0.796 1.00 0.00 C ATOM 1082 ND1 HIS A 70 -2.486 10.386 1.801 1.00 0.00 N ATOM 1083 CD2 HIS A 70 -2.505 9.921 -0.330 1.00 0.00 C ATOM 1084 CE1 HIS A 70 -3.604 10.882 1.305 1.00 0.00 C ATOM 1085 NE2 HIS A 70 -3.639 10.615 0.013 1.00 0.00 N ATOM 0 H HIS A 70 0.153 11.188 -0.184 1.00 0.00 H new ATOM 0 HA HIS A 70 0.345 10.407 2.523 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.111 8.660 0.086 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -0.569 8.301 1.739 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -2.248 9.561 -1.315 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -4.361 11.415 1.861 1.00 0.00 H new ATOM 0 HE2 HIS A 70 -4.387 10.881 -0.627 1.00 0.00 H new ATOM 1093 N TYR A 71 2.560 9.094 0.446 1.00 0.00 N ATOM 1094 CA TYR A 71 3.857 8.438 0.373 1.00 0.00 C ATOM 1095 C TYR A 71 4.931 9.265 1.092 1.00 0.00 C ATOM 1096 O TYR A 71 6.006 8.754 1.409 1.00 0.00 O ATOM 1097 CB TYR A 71 4.229 8.211 -1.099 1.00 0.00 C ATOM 1098 CG TYR A 71 5.705 8.015 -1.362 1.00 0.00 C ATOM 1099 CD1 TYR A 71 6.403 6.955 -0.798 1.00 0.00 C ATOM 1100 CD2 TYR A 71 6.398 8.894 -2.184 1.00 0.00 C ATOM 1101 CE1 TYR A 71 7.751 6.776 -1.046 1.00 0.00 C ATOM 1102 CE2 TYR A 71 7.742 8.722 -2.439 1.00 0.00 C ATOM 1103 CZ TYR A 71 8.416 7.663 -1.867 1.00 0.00 C ATOM 1104 OH TYR A 71 9.757 7.489 -2.119 1.00 0.00 O ATOM 0 H TYR A 71 2.153 9.324 -0.461 1.00 0.00 H new ATOM 0 HA TYR A 71 3.799 7.473 0.877 1.00 0.00 H new ATOM 0 HB2 TYR A 71 3.691 7.336 -1.463 1.00 0.00 H new ATOM 0 HB3 TYR A 71 3.882 9.064 -1.682 1.00 0.00 H new ATOM 0 HD1 TYR A 71 5.884 6.259 -0.155 1.00 0.00 H new ATOM 0 HD2 TYR A 71 5.875 9.727 -2.631 1.00 0.00 H new ATOM 0 HE1 TYR A 71 8.280 5.947 -0.600 1.00 0.00 H new ATOM 0 HE2 TYR A 71 8.265 9.413 -3.084 1.00 0.00 H new ATOM 0 HH TYR A 71 10.072 8.199 -2.717 1.00 0.00 H new ATOM 1114 N LYS A 72 4.634 10.541 1.353 1.00 0.00 N ATOM 1115 CA LYS A 72 5.574 11.427 2.041 1.00 0.00 C ATOM 1116 C LYS A 72 5.785 10.976 3.481 1.00 0.00 C ATOM 1117 O LYS A 72 6.903 10.665 3.890 1.00 0.00 O ATOM 1118 CB LYS A 72 5.064 12.872 2.030 1.00 0.00 C ATOM 1119 CG LYS A 72 6.164 13.906 2.205 1.00 0.00 C ATOM 1120 CD LYS A 72 5.901 14.804 3.404 1.00 0.00 C ATOM 1121 CE LYS A 72 7.126 15.632 3.760 1.00 0.00 C ATOM 1122 NZ LYS A 72 8.248 14.785 4.253 1.00 0.00 N ATOM 0 H LYS A 72 3.750 10.982 1.098 1.00 0.00 H new ATOM 0 HA LYS A 72 6.524 11.380 1.510 1.00 0.00 H new ATOM 0 HB2 LYS A 72 4.547 13.059 1.089 1.00 0.00 H new ATOM 0 HB3 LYS A 72 4.330 12.996 2.827 1.00 0.00 H new ATOM 0 HG2 LYS A 72 7.122 13.402 2.330 1.00 0.00 H new ATOM 0 HG3 LYS A 72 6.240 14.514 1.304 1.00 0.00 H new ATOM 0 HD2 LYS A 72 5.063 15.467 3.187 1.00 0.00 H new ATOM 0 HD3 LYS A 72 5.611 14.194 4.260 1.00 0.00 H new ATOM 0 HE2 LYS A 72 7.452 16.192 2.884 1.00 0.00 H new ATOM 0 HE3 LYS A 72 6.860 16.362 4.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 8.925 15.376 4.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 7.875 14.046 4.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 8.729 14.341 3.445 1.00 0.00 H new ATOM 1136 N GLU A 73 4.700 10.951 4.250 1.00 0.00 N ATOM 1137 CA GLU A 73 4.761 10.544 5.650 1.00 0.00 C ATOM 1138 C GLU A 73 5.458 9.197 5.787 1.00 0.00 C ATOM 1139 O GLU A 73 6.245 8.976 6.709 1.00 0.00 O ATOM 1140 CB GLU A 73 3.352 10.454 6.239 1.00 0.00 C ATOM 1141 CG GLU A 73 2.705 11.806 6.491 1.00 0.00 C ATOM 1142 CD GLU A 73 1.568 11.728 7.491 1.00 0.00 C ATOM 1143 OE1 GLU A 73 1.847 11.558 8.696 1.00 0.00 O ATOM 1144 OE2 GLU A 73 0.397 11.834 7.067 1.00 0.00 O ATOM 0 H GLU A 73 3.767 11.208 3.927 1.00 0.00 H new ATOM 0 HA GLU A 73 5.332 11.294 6.197 1.00 0.00 H new ATOM 0 HB2 GLU A 73 2.721 9.880 5.560 1.00 0.00 H new ATOM 0 HB3 GLU A 73 3.395 9.902 7.178 1.00 0.00 H new ATOM 0 HG2 GLU A 73 3.459 12.503 6.856 1.00 0.00 H new ATOM 0 HG3 GLU A 73 2.330 12.207 5.549 1.00 0.00 H new ATOM 1151 N ALA A 74 5.165 8.299 4.855 1.00 0.00 N ATOM 1152 CA ALA A 74 5.757 6.977 4.860 1.00 0.00 C ATOM 1153 C ALA A 74 7.221 7.037 4.443 1.00 0.00 C ATOM 1154 O ALA A 74 8.049 6.274 4.939 1.00 0.00 O ATOM 1155 CB ALA A 74 4.969 6.063 3.942 1.00 0.00 C ATOM 0 H ALA A 74 4.518 8.468 4.085 1.00 0.00 H new ATOM 0 HA ALA A 74 5.720 6.576 5.873 1.00 0.00 H new ATOM 0 HB1 ALA A 74 5.416 5.069 3.947 1.00 0.00 H new ATOM 0 HB2 ALA A 74 3.938 5.999 4.290 1.00 0.00 H new ATOM 0 HB3 ALA A 74 4.986 6.463 2.928 1.00 0.00 H new ATOM 1161 N SER A 75 7.539 7.963 3.539 1.00 0.00 N ATOM 1162 CA SER A 75 8.913 8.126 3.074 1.00 0.00 C ATOM 1163 C SER A 75 9.846 8.335 4.264 1.00 0.00 C ATOM 1164 O SER A 75 10.825 7.611 4.431 1.00 0.00 O ATOM 1165 CB SER A 75 9.014 9.294 2.088 1.00 0.00 C ATOM 1166 OG SER A 75 10.268 9.946 2.185 1.00 0.00 O ATOM 0 H SER A 75 6.869 8.606 3.118 1.00 0.00 H new ATOM 0 HA SER A 75 9.217 7.219 2.551 1.00 0.00 H new ATOM 0 HB2 SER A 75 8.871 8.927 1.072 1.00 0.00 H new ATOM 0 HB3 SER A 75 8.215 10.008 2.285 1.00 0.00 H new ATOM 0 HG SER A 75 10.303 10.685 1.543 1.00 0.00 H new ATOM 1172 N ALA A 76 9.536 9.321 5.099 1.00 0.00 N ATOM 1173 CA ALA A 76 10.351 9.596 6.280 1.00 0.00 C ATOM 1174 C ALA A 76 10.589 8.308 7.071 1.00 0.00 C ATOM 1175 O ALA A 76 11.667 8.094 7.622 1.00 0.00 O ATOM 1176 CB ALA A 76 9.687 10.650 7.154 1.00 0.00 C ATOM 0 H ALA A 76 8.733 9.939 4.983 1.00 0.00 H new ATOM 0 HA ALA A 76 11.316 9.984 5.954 1.00 0.00 H new ATOM 0 HB1 ALA A 76 10.309 10.842 8.029 1.00 0.00 H new ATOM 0 HB2 ALA A 76 9.567 11.572 6.585 1.00 0.00 H new ATOM 0 HB3 ALA A 76 8.709 10.293 7.475 1.00 0.00 H new ATOM 1182 N ALA A 77 9.578 7.442 7.093 1.00 0.00 N ATOM 1183 CA ALA A 77 9.685 6.158 7.781 1.00 0.00 C ATOM 1184 C ALA A 77 10.489 5.178 6.930 1.00 0.00 C ATOM 1185 O ALA A 77 11.083 4.225 7.435 1.00 0.00 O ATOM 1186 CB ALA A 77 8.303 5.599 8.069 1.00 0.00 C ATOM 0 H ALA A 77 8.677 7.606 6.643 1.00 0.00 H new ATOM 0 HA ALA A 77 10.202 6.306 8.729 1.00 0.00 H new ATOM 0 HB1 ALA A 77 8.397 4.642 8.582 1.00 0.00 H new ATOM 0 HB2 ALA A 77 7.753 6.296 8.701 1.00 0.00 H new ATOM 0 HB3 ALA A 77 7.765 5.457 7.132 1.00 0.00 H new ATOM 1192 N TYR A 78 10.506 5.450 5.630 1.00 0.00 N ATOM 1193 CA TYR A 78 11.237 4.647 4.662 1.00 0.00 C ATOM 1194 C TYR A 78 12.730 4.696 4.967 1.00 0.00 C ATOM 1195 O TYR A 78 13.389 3.665 5.103 1.00 0.00 O ATOM 1196 CB TYR A 78 10.975 5.201 3.255 1.00 0.00 C ATOM 1197 CG TYR A 78 11.252 4.236 2.123 1.00 0.00 C ATOM 1198 CD1 TYR A 78 12.201 3.232 2.246 1.00 0.00 C ATOM 1199 CD2 TYR A 78 10.558 4.342 0.922 1.00 0.00 C ATOM 1200 CE1 TYR A 78 12.453 2.361 1.210 1.00 0.00 C ATOM 1201 CE2 TYR A 78 10.802 3.474 -0.125 1.00 0.00 C ATOM 1202 CZ TYR A 78 11.752 2.484 0.025 1.00 0.00 C ATOM 1203 OH TYR A 78 12.003 1.615 -1.011 1.00 0.00 O ATOM 0 H TYR A 78 10.009 6.239 5.217 1.00 0.00 H new ATOM 0 HA TYR A 78 10.902 3.611 4.718 1.00 0.00 H new ATOM 0 HB2 TYR A 78 9.934 5.518 3.195 1.00 0.00 H new ATOM 0 HB3 TYR A 78 11.588 6.091 3.112 1.00 0.00 H new ATOM 0 HD1 TYR A 78 12.751 3.132 3.170 1.00 0.00 H new ATOM 0 HD2 TYR A 78 9.815 5.117 0.806 1.00 0.00 H new ATOM 0 HE1 TYR A 78 13.195 1.585 1.323 1.00 0.00 H new ATOM 0 HE2 TYR A 78 10.255 3.569 -1.051 1.00 0.00 H new ATOM 0 HH TYR A 78 11.426 1.837 -1.771 1.00 0.00 H new ATOM 1213 N GLU A 79 13.251 5.911 5.073 1.00 0.00 N ATOM 1214 CA GLU A 79 14.665 6.123 5.357 1.00 0.00 C ATOM 1215 C GLU A 79 15.036 5.572 6.729 1.00 0.00 C ATOM 1216 O GLU A 79 16.091 4.961 6.902 1.00 0.00 O ATOM 1217 CB GLU A 79 14.995 7.616 5.278 1.00 0.00 C ATOM 1218 CG GLU A 79 14.346 8.446 6.373 1.00 0.00 C ATOM 1219 CD GLU A 79 14.770 9.901 6.329 1.00 0.00 C ATOM 1220 OE1 GLU A 79 14.094 10.695 5.643 1.00 0.00 O ATOM 1221 OE2 GLU A 79 15.777 10.244 6.984 1.00 0.00 O ATOM 0 H GLU A 79 12.712 6.770 4.966 1.00 0.00 H new ATOM 0 HA GLU A 79 15.250 5.587 4.609 1.00 0.00 H new ATOM 0 HB2 GLU A 79 16.076 7.743 5.331 1.00 0.00 H new ATOM 0 HB3 GLU A 79 14.677 7.998 4.308 1.00 0.00 H new ATOM 0 HG2 GLU A 79 13.262 8.384 6.277 1.00 0.00 H new ATOM 0 HG3 GLU A 79 14.604 8.025 7.345 1.00 0.00 H new ATOM 1228 N SER A 80 14.164 5.801 7.702 1.00 0.00 N ATOM 1229 CA SER A 80 14.399 5.340 9.060 1.00 0.00 C ATOM 1230 C SER A 80 14.579 3.825 9.099 1.00 0.00 C ATOM 1231 O SER A 80 15.570 3.324 9.623 1.00 0.00 O ATOM 1232 CB SER A 80 13.242 5.756 9.970 1.00 0.00 C ATOM 1233 OG SER A 80 13.668 6.708 10.930 1.00 0.00 O ATOM 0 H SER A 80 13.286 6.305 7.574 1.00 0.00 H new ATOM 0 HA SER A 80 15.317 5.803 9.420 1.00 0.00 H new ATOM 0 HB2 SER A 80 12.435 6.176 9.369 1.00 0.00 H new ATOM 0 HB3 SER A 80 12.839 4.879 10.476 1.00 0.00 H new ATOM 0 HG SER A 80 12.911 6.960 11.499 1.00 0.00 H new ATOM 1239 N PHE A 81 13.614 3.102 8.544 1.00 0.00 N ATOM 1240 CA PHE A 81 13.670 1.645 8.524 1.00 0.00 C ATOM 1241 C PHE A 81 14.839 1.150 7.678 1.00 0.00 C ATOM 1242 O PHE A 81 15.568 0.246 8.085 1.00 0.00 O ATOM 1243 CB PHE A 81 12.357 1.065 7.996 1.00 0.00 C ATOM 1244 CG PHE A 81 11.525 0.402 9.058 1.00 0.00 C ATOM 1245 CD1 PHE A 81 11.135 1.104 10.187 1.00 0.00 C ATOM 1246 CD2 PHE A 81 11.137 -0.922 8.928 1.00 0.00 C ATOM 1247 CE1 PHE A 81 10.371 0.497 11.168 1.00 0.00 C ATOM 1248 CE2 PHE A 81 10.373 -1.534 9.905 1.00 0.00 C ATOM 1249 CZ PHE A 81 9.990 -0.823 11.026 1.00 0.00 C ATOM 0 H PHE A 81 12.785 3.499 8.103 1.00 0.00 H new ATOM 0 HA PHE A 81 13.821 1.304 9.548 1.00 0.00 H new ATOM 0 HB2 PHE A 81 11.775 1.864 7.536 1.00 0.00 H new ATOM 0 HB3 PHE A 81 12.578 0.340 7.213 1.00 0.00 H new ATOM 0 HD1 PHE A 81 11.431 2.136 10.303 1.00 0.00 H new ATOM 0 HD2 PHE A 81 11.435 -1.482 8.054 1.00 0.00 H new ATOM 0 HE1 PHE A 81 10.073 1.055 12.044 1.00 0.00 H new ATOM 0 HE2 PHE A 81 10.076 -2.566 9.792 1.00 0.00 H new ATOM 0 HZ PHE A 81 9.393 -1.299 11.790 1.00 0.00 H new ATOM 1259 N LYS A 82 15.010 1.743 6.501 1.00 0.00 N ATOM 1260 CA LYS A 82 16.090 1.353 5.600 1.00 0.00 C ATOM 1261 C LYS A 82 17.454 1.582 6.246 1.00 0.00 C ATOM 1262 O LYS A 82 18.295 0.684 6.277 1.00 0.00 O ATOM 1263 CB LYS A 82 15.995 2.133 4.288 1.00 0.00 C ATOM 1264 CG LYS A 82 15.248 1.387 3.195 1.00 0.00 C ATOM 1265 CD LYS A 82 16.200 0.632 2.280 1.00 0.00 C ATOM 1266 CE LYS A 82 16.716 -0.641 2.934 1.00 0.00 C ATOM 1267 NZ LYS A 82 18.146 -0.523 3.337 1.00 0.00 N ATOM 0 H LYS A 82 14.416 2.494 6.149 1.00 0.00 H new ATOM 0 HA LYS A 82 15.985 0.289 5.390 1.00 0.00 H new ATOM 0 HB2 LYS A 82 15.496 3.084 4.475 1.00 0.00 H new ATOM 0 HB3 LYS A 82 17.001 2.364 3.938 1.00 0.00 H new ATOM 0 HG2 LYS A 82 14.545 0.687 3.647 1.00 0.00 H new ATOM 0 HG3 LYS A 82 14.661 2.093 2.607 1.00 0.00 H new ATOM 0 HD2 LYS A 82 15.690 0.382 1.350 1.00 0.00 H new ATOM 0 HD3 LYS A 82 17.041 1.274 2.020 1.00 0.00 H new ATOM 0 HE2 LYS A 82 16.110 -0.869 3.811 1.00 0.00 H new ATOM 0 HE3 LYS A 82 16.602 -1.476 2.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 18.571 -1.471 3.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 18.659 0.047 2.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 18.208 -0.062 4.267 1.00 0.00 H new