USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 382 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -5.68! C(o=-5.7!,f=-11!) USER MOD Single : A 27 GLN : amide:sc= -1.09 K(o=-1.1,f=-4.7!) USER MOD Single : A 29 SER OG : rot -67:sc= -3.02! USER MOD Single : A 32 ASN : amide:sc= -0.0248 K(o=-0.025,f=-1.5) USER MOD Single : A 33 SER OG : rot 7:sc= 0.585 USER MOD Single : A 34 SER OG : rot 26:sc= 0.249 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= 0.0752 X(o=0.075,f=0) USER MOD Single : A 47 GLN : amide:sc= -0.0031 X(o=-0.0031,f=-0.0031) USER MOD Single : A 48 THR OG1 : rot -53:sc= -0.198 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 75:sc= 0.29 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 258 N THR A 19 7.453 -5.996 -7.376 1.00 0.00 N ATOM 259 CA THR A 19 6.922 -5.689 -8.698 1.00 0.00 C ATOM 260 C THR A 19 5.656 -4.847 -8.601 1.00 0.00 C ATOM 261 O THR A 19 4.881 -4.981 -7.654 1.00 0.00 O ATOM 262 CB THR A 19 6.611 -6.973 -9.490 1.00 0.00 C ATOM 263 OG1 THR A 19 6.226 -6.642 -10.829 1.00 0.00 O ATOM 264 CG2 THR A 19 5.501 -7.767 -8.819 1.00 0.00 C ATOM 0 HA THR A 19 7.691 -5.123 -9.223 1.00 0.00 H new ATOM 0 HB THR A 19 7.512 -7.586 -9.513 1.00 0.00 H new ATOM 0 HG1 THR A 19 6.032 -7.464 -11.326 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.299 -8.669 -9.396 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.809 -8.043 -7.811 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.598 -7.159 -8.768 1.00 0.00 H new ATOM 272 N ALA A 20 5.451 -3.978 -9.586 1.00 0.00 N ATOM 273 CA ALA A 20 4.277 -3.115 -9.612 1.00 0.00 C ATOM 274 C ALA A 20 3.027 -3.877 -9.185 1.00 0.00 C ATOM 275 O ALA A 20 2.224 -3.379 -8.397 1.00 0.00 O ATOM 276 CB ALA A 20 4.088 -2.523 -11.000 1.00 0.00 C ATOM 0 H ALA A 20 6.083 -3.853 -10.377 1.00 0.00 H new ATOM 0 HA ALA A 20 4.437 -2.304 -8.902 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.207 -1.881 -11.005 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.967 -1.936 -11.268 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.954 -3.327 -11.723 1.00 0.00 H new ATOM 282 N GLU A 21 2.868 -5.087 -9.713 1.00 0.00 N ATOM 283 CA GLU A 21 1.713 -5.916 -9.387 1.00 0.00 C ATOM 284 C GLU A 21 1.616 -6.145 -7.881 1.00 0.00 C ATOM 285 O GLU A 21 0.561 -5.942 -7.280 1.00 0.00 O ATOM 286 CB GLU A 21 1.800 -7.260 -10.114 1.00 0.00 C ATOM 287 CG GLU A 21 0.460 -7.959 -10.264 1.00 0.00 C ATOM 288 CD GLU A 21 0.600 -9.395 -10.730 1.00 0.00 C ATOM 289 OE1 GLU A 21 1.621 -9.713 -11.375 1.00 0.00 O ATOM 290 OE2 GLU A 21 -0.313 -10.200 -10.451 1.00 0.00 O ATOM 0 H GLU A 21 3.523 -5.514 -10.367 1.00 0.00 H new ATOM 0 HA GLU A 21 0.816 -5.391 -9.716 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.230 -7.101 -11.103 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.482 -7.914 -9.571 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.064 -7.941 -9.308 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.155 -7.408 -10.976 1.00 0.00 H new ATOM 297 N GLN A 22 2.722 -6.570 -7.280 1.00 0.00 N ATOM 298 CA GLN A 22 2.761 -6.828 -5.846 1.00 0.00 C ATOM 299 C GLN A 22 2.429 -5.566 -5.056 1.00 0.00 C ATOM 300 O GLN A 22 1.629 -5.600 -4.120 1.00 0.00 O ATOM 301 CB GLN A 22 4.140 -7.350 -5.438 1.00 0.00 C ATOM 302 CG GLN A 22 4.390 -8.793 -5.847 1.00 0.00 C ATOM 303 CD GLN A 22 5.845 -9.195 -5.710 1.00 0.00 C ATOM 304 OE1 GLN A 22 6.644 -9.002 -6.627 1.00 0.00 O ATOM 305 NE2 GLN A 22 6.197 -9.758 -4.560 1.00 0.00 N ATOM 0 H GLN A 22 3.603 -6.743 -7.764 1.00 0.00 H new ATOM 0 HA GLN A 22 2.011 -7.585 -5.618 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.906 -6.716 -5.885 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.247 -7.264 -4.357 1.00 0.00 H new ATOM 0 HG2 GLN A 22 3.776 -9.452 -5.234 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.074 -8.934 -6.881 1.00 0.00 H new ATOM 0 HE21 GLN A 22 5.502 -9.899 -3.827 1.00 0.00 H new ATOM 0 HE22 GLN A 22 7.163 -10.050 -4.409 1.00 0.00 H new ATOM 314 N LEU A 23 3.047 -4.454 -5.440 1.00 0.00 N ATOM 315 CA LEU A 23 2.816 -3.180 -4.767 1.00 0.00 C ATOM 316 C LEU A 23 1.354 -2.762 -4.879 1.00 0.00 C ATOM 317 O LEU A 23 0.665 -2.600 -3.871 1.00 0.00 O ATOM 318 CB LEU A 23 3.715 -2.096 -5.364 1.00 0.00 C ATOM 319 CG LEU A 23 5.149 -2.047 -4.835 1.00 0.00 C ATOM 320 CD1 LEU A 23 5.937 -0.948 -5.531 1.00 0.00 C ATOM 321 CD2 LEU A 23 5.155 -1.838 -3.328 1.00 0.00 C ATOM 0 H LEU A 23 3.711 -4.409 -6.213 1.00 0.00 H new ATOM 0 HA LEU A 23 3.059 -3.305 -3.712 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.752 -2.237 -6.444 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.250 -1.127 -5.185 1.00 0.00 H new ATOM 0 HG LEU A 23 5.628 -3.002 -5.051 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.955 -0.928 -5.142 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.962 -1.142 -6.603 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.459 0.014 -5.347 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.184 -1.806 -2.969 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.658 -0.898 -3.089 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.628 -2.660 -2.845 1.00 0.00 H new ATOM 333 N ARG A 24 0.885 -2.592 -6.111 1.00 0.00 N ATOM 334 CA ARG A 24 -0.497 -2.194 -6.354 1.00 0.00 C ATOM 335 C ARG A 24 -1.436 -2.843 -5.342 1.00 0.00 C ATOM 336 O ARG A 24 -2.478 -2.285 -4.999 1.00 0.00 O ATOM 337 CB ARG A 24 -0.917 -2.576 -7.775 1.00 0.00 C ATOM 338 CG ARG A 24 -2.414 -2.472 -8.016 1.00 0.00 C ATOM 339 CD ARG A 24 -3.128 -3.765 -7.656 1.00 0.00 C ATOM 340 NE ARG A 24 -4.513 -3.533 -7.257 1.00 0.00 N ATOM 341 CZ ARG A 24 -5.473 -3.180 -8.105 1.00 0.00 C ATOM 342 NH1 ARG A 24 -5.199 -3.020 -9.392 1.00 0.00 N ATOM 343 NH2 ARG A 24 -6.710 -2.987 -7.666 1.00 0.00 N ATOM 0 H ARG A 24 1.441 -2.724 -6.956 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.563 -1.112 -6.241 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.398 -1.931 -8.484 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.595 -3.597 -7.978 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.823 -1.653 -7.424 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.599 -2.232 -9.063 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.105 -4.441 -8.510 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.595 -4.259 -6.844 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.757 -3.648 -6.273 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -4.249 -3.168 -9.733 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -5.938 -2.749 -10.041 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.925 -3.110 -6.676 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.446 -2.716 -8.318 1.00 0.00 H new ATOM 357 N VAL A 25 -1.060 -4.027 -4.868 1.00 0.00 N ATOM 358 CA VAL A 25 -1.868 -4.752 -3.895 1.00 0.00 C ATOM 359 C VAL A 25 -1.527 -4.327 -2.471 1.00 0.00 C ATOM 360 O VAL A 25 -2.379 -3.817 -1.743 1.00 0.00 O ATOM 361 CB VAL A 25 -1.671 -6.274 -4.026 1.00 0.00 C ATOM 362 CG1 VAL A 25 -2.450 -7.008 -2.945 1.00 0.00 C ATOM 363 CG2 VAL A 25 -2.088 -6.748 -5.410 1.00 0.00 C ATOM 0 H VAL A 25 -0.201 -4.504 -5.142 1.00 0.00 H new ATOM 0 HA VAL A 25 -2.910 -4.508 -4.104 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.613 -6.499 -3.894 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.299 -8.082 -3.053 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.099 -6.689 -1.964 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.511 -6.779 -3.042 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.942 -7.826 -5.485 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -3.139 -6.512 -5.574 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.482 -6.247 -6.164 1.00 0.00 H new ATOM 373 N LEU A 26 -0.275 -4.540 -2.080 1.00 0.00 N ATOM 374 CA LEU A 26 0.181 -4.178 -0.742 1.00 0.00 C ATOM 375 C LEU A 26 -0.241 -2.756 -0.390 1.00 0.00 C ATOM 376 O LEU A 26 -0.763 -2.505 0.696 1.00 0.00 O ATOM 377 CB LEU A 26 1.702 -4.310 -0.647 1.00 0.00 C ATOM 378 CG LEU A 26 2.248 -5.736 -0.570 1.00 0.00 C ATOM 379 CD1 LEU A 26 3.631 -5.812 -1.199 1.00 0.00 C ATOM 380 CD2 LEU A 26 2.290 -6.214 0.874 1.00 0.00 C ATOM 0 H LEU A 26 0.442 -4.961 -2.670 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.281 -4.861 -0.030 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.144 -3.819 -1.514 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.040 -3.765 0.234 1.00 0.00 H new ATOM 0 HG LEU A 26 1.580 -6.391 -1.129 1.00 0.00 H new ATOM 0 HD11 LEU A 26 4.004 -6.834 -1.135 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.572 -5.512 -2.245 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.309 -5.144 -0.668 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.681 -7.231 0.909 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.935 -5.556 1.456 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.283 -6.198 1.292 1.00 0.00 H new ATOM 392 N GLN A 27 -0.013 -1.830 -1.315 1.00 0.00 N ATOM 393 CA GLN A 27 -0.371 -0.432 -1.102 1.00 0.00 C ATOM 394 C GLN A 27 -1.873 -0.283 -0.882 1.00 0.00 C ATOM 395 O GLN A 27 -2.309 0.378 0.060 1.00 0.00 O ATOM 396 CB GLN A 27 0.069 0.417 -2.296 1.00 0.00 C ATOM 397 CG GLN A 27 0.415 1.851 -1.928 1.00 0.00 C ATOM 398 CD GLN A 27 -0.792 2.767 -1.949 1.00 0.00 C ATOM 399 OE1 GLN A 27 -1.120 3.404 -0.948 1.00 0.00 O ATOM 400 NE2 GLN A 27 -1.462 2.837 -3.094 1.00 0.00 N ATOM 0 H GLN A 27 0.418 -2.022 -2.219 1.00 0.00 H new ATOM 0 HA GLN A 27 0.145 -0.083 -0.208 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.937 -0.049 -2.763 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.728 0.424 -3.040 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.863 1.869 -0.934 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.165 2.229 -2.622 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.154 2.291 -3.899 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.284 3.436 -3.168 1.00 0.00 H new ATOM 409 N ALA A 28 -2.658 -0.900 -1.758 1.00 0.00 N ATOM 410 CA ALA A 28 -4.111 -0.837 -1.659 1.00 0.00 C ATOM 411 C ALA A 28 -4.596 -1.416 -0.334 1.00 0.00 C ATOM 412 O ALA A 28 -5.631 -1.007 0.192 1.00 0.00 O ATOM 413 CB ALA A 28 -4.753 -1.573 -2.825 1.00 0.00 C ATOM 0 H ALA A 28 -2.312 -1.450 -2.545 1.00 0.00 H new ATOM 0 HA ALA A 28 -4.408 0.211 -1.699 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -5.838 -1.517 -2.737 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.441 -1.113 -3.762 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.441 -2.617 -2.812 1.00 0.00 H new ATOM 419 N SER A 29 -3.843 -2.373 0.200 1.00 0.00 N ATOM 420 CA SER A 29 -4.199 -3.012 1.461 1.00 0.00 C ATOM 421 C SER A 29 -3.792 -2.140 2.646 1.00 0.00 C ATOM 422 O SER A 29 -4.637 -1.692 3.421 1.00 0.00 O ATOM 423 CB SER A 29 -3.531 -4.383 1.569 1.00 0.00 C ATOM 424 OG SER A 29 -3.951 -5.065 2.738 1.00 0.00 O ATOM 0 H SER A 29 -2.982 -2.723 -0.222 1.00 0.00 H new ATOM 0 HA SER A 29 -5.281 -3.141 1.482 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.774 -4.979 0.689 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.448 -4.263 1.584 1.00 0.00 H new ATOM 0 HG SER A 29 -3.610 -4.598 3.529 1.00 0.00 H new ATOM 430 N PHE A 30 -2.491 -1.905 2.779 1.00 0.00 N ATOM 431 CA PHE A 30 -1.970 -1.088 3.869 1.00 0.00 C ATOM 432 C PHE A 30 -2.814 0.169 4.059 1.00 0.00 C ATOM 433 O PHE A 30 -3.068 0.596 5.186 1.00 0.00 O ATOM 434 CB PHE A 30 -0.515 -0.703 3.595 1.00 0.00 C ATOM 435 CG PHE A 30 -0.035 0.454 4.425 1.00 0.00 C ATOM 436 CD1 PHE A 30 0.507 0.243 5.683 1.00 0.00 C ATOM 437 CD2 PHE A 30 -0.124 1.751 3.947 1.00 0.00 C ATOM 438 CE1 PHE A 30 0.948 1.306 6.448 1.00 0.00 C ATOM 439 CE2 PHE A 30 0.316 2.818 4.708 1.00 0.00 C ATOM 440 CZ PHE A 30 0.854 2.594 5.960 1.00 0.00 C ATOM 0 H PHE A 30 -1.778 -2.268 2.146 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.017 -1.677 4.785 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.123 -1.566 3.785 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.406 -0.453 2.540 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.586 -0.762 6.069 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.542 1.931 2.968 1.00 0.00 H new ATOM 0 HE1 PHE A 30 1.366 1.129 7.428 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.239 3.825 4.324 1.00 0.00 H new ATOM 0 HZ PHE A 30 1.201 3.425 6.556 1.00 0.00 H new ATOM 450 N LEU A 31 -3.246 0.757 2.949 1.00 0.00 N ATOM 451 CA LEU A 31 -4.061 1.966 2.991 1.00 0.00 C ATOM 452 C LEU A 31 -5.237 1.797 3.948 1.00 0.00 C ATOM 453 O LEU A 31 -5.339 2.501 4.951 1.00 0.00 O ATOM 454 CB LEU A 31 -4.574 2.308 1.591 1.00 0.00 C ATOM 455 CG LEU A 31 -3.619 3.106 0.703 1.00 0.00 C ATOM 456 CD1 LEU A 31 -4.079 3.067 -0.746 1.00 0.00 C ATOM 457 CD2 LEU A 31 -3.511 4.543 1.192 1.00 0.00 C ATOM 0 H LEU A 31 -3.046 0.416 2.009 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.436 2.783 3.352 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.822 1.378 1.080 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.501 2.873 1.693 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.631 2.648 0.761 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.387 3.640 -1.363 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -4.103 2.034 -1.092 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.077 3.499 -0.823 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.827 5.096 0.548 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -4.495 5.012 1.164 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -3.134 4.552 2.215 1.00 0.00 H new ATOM 469 N ASN A 32 -6.120 0.856 3.631 1.00 0.00 N ATOM 470 CA ASN A 32 -7.288 0.593 4.464 1.00 0.00 C ATOM 471 C ASN A 32 -6.919 0.624 5.944 1.00 0.00 C ATOM 472 O ASN A 32 -7.676 1.128 6.773 1.00 0.00 O ATOM 473 CB ASN A 32 -7.899 -0.764 4.108 1.00 0.00 C ATOM 474 CG ASN A 32 -9.322 -0.907 4.612 1.00 0.00 C ATOM 475 OD1 ASN A 32 -9.892 0.030 5.171 1.00 0.00 O ATOM 476 ND2 ASN A 32 -9.904 -2.084 4.414 1.00 0.00 N ATOM 0 H ASN A 32 -6.049 0.263 2.804 1.00 0.00 H new ATOM 0 HA ASN A 32 -8.022 1.376 4.274 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.885 -0.893 3.026 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -7.285 -1.558 4.532 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -10.861 -2.239 4.730 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -9.394 -2.833 3.946 1.00 0.00 H new ATOM 483 N SER A 33 -5.749 0.082 6.268 1.00 0.00 N ATOM 484 CA SER A 33 -5.280 0.045 7.649 1.00 0.00 C ATOM 485 C SER A 33 -3.758 -0.039 7.703 1.00 0.00 C ATOM 486 O SER A 33 -3.169 -1.065 7.363 1.00 0.00 O ATOM 487 CB SER A 33 -5.894 -1.146 8.386 1.00 0.00 C ATOM 488 OG SER A 33 -7.284 -0.958 8.590 1.00 0.00 O ATOM 0 H SER A 33 -5.109 -0.337 5.594 1.00 0.00 H new ATOM 0 HA SER A 33 -5.593 0.967 8.139 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.727 -2.058 7.812 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.397 -1.279 9.347 1.00 0.00 H new ATOM 0 HG SER A 33 -7.579 -0.156 8.111 1.00 0.00 H new ATOM 494 N SER A 34 -3.126 1.049 8.133 1.00 0.00 N ATOM 495 CA SER A 34 -1.672 1.101 8.229 1.00 0.00 C ATOM 496 C SER A 34 -1.128 -0.146 8.919 1.00 0.00 C ATOM 497 O SER A 34 -0.092 -0.683 8.529 1.00 0.00 O ATOM 498 CB SER A 34 -1.235 2.353 8.992 1.00 0.00 C ATOM 499 OG SER A 34 0.035 2.801 8.552 1.00 0.00 O ATOM 0 H SER A 34 -3.598 1.906 8.420 1.00 0.00 H new ATOM 0 HA SER A 34 -1.267 1.141 7.218 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.972 3.144 8.852 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.198 2.138 10.060 1.00 0.00 H new ATOM 0 HG SER A 34 0.185 2.505 7.630 1.00 0.00 H new ATOM 505 N VAL A 35 -1.835 -0.601 9.948 1.00 0.00 N ATOM 506 CA VAL A 35 -1.425 -1.785 10.694 1.00 0.00 C ATOM 507 C VAL A 35 -1.999 -3.053 10.070 1.00 0.00 C ATOM 508 O VAL A 35 -3.188 -3.121 9.756 1.00 0.00 O ATOM 509 CB VAL A 35 -1.871 -1.704 12.166 1.00 0.00 C ATOM 510 CG1 VAL A 35 -1.238 -0.501 12.849 1.00 0.00 C ATOM 511 CG2 VAL A 35 -3.388 -1.645 12.261 1.00 0.00 C ATOM 0 H VAL A 35 -2.695 -0.168 10.284 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.336 -1.823 10.654 1.00 0.00 H new ATOM 0 HB VAL A 35 -1.533 -2.604 12.680 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.564 -0.459 13.888 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.152 -0.592 12.813 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -1.543 0.411 12.336 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -3.685 -1.588 13.308 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -3.752 -0.764 11.732 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -3.816 -2.541 11.811 1.00 0.00 H new ATOM 521 N LEU A 36 -1.146 -4.056 9.893 1.00 0.00 N ATOM 522 CA LEU A 36 -1.567 -5.324 9.307 1.00 0.00 C ATOM 523 C LEU A 36 -2.123 -6.260 10.376 1.00 0.00 C ATOM 524 O LEU A 36 -1.620 -6.306 11.499 1.00 0.00 O ATOM 525 CB LEU A 36 -0.393 -5.991 8.589 1.00 0.00 C ATOM 526 CG LEU A 36 -0.753 -7.108 7.609 1.00 0.00 C ATOM 527 CD1 LEU A 36 -1.220 -6.526 6.284 1.00 0.00 C ATOM 528 CD2 LEU A 36 0.434 -8.036 7.398 1.00 0.00 C ATOM 0 H LEU A 36 -0.159 -4.016 10.147 1.00 0.00 H new ATOM 0 HA LEU A 36 -2.357 -5.118 8.585 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.159 -5.223 8.047 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.283 -6.398 9.341 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.571 -7.689 8.035 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.472 -7.336 5.599 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.100 -5.904 6.450 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.424 -5.920 5.852 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.159 -8.825 6.698 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.272 -7.468 6.994 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.722 -8.481 8.351 1.00 0.00 H new ATOM 540 N THR A 37 -3.164 -7.006 10.018 1.00 0.00 N ATOM 541 CA THR A 37 -3.787 -7.942 10.945 1.00 0.00 C ATOM 542 C THR A 37 -3.509 -9.385 10.541 1.00 0.00 C ATOM 543 O THR A 37 -3.348 -9.688 9.358 1.00 0.00 O ATOM 544 CB THR A 37 -5.311 -7.726 11.021 1.00 0.00 C ATOM 545 OG1 THR A 37 -5.858 -7.630 9.701 1.00 0.00 O ATOM 546 CG2 THR A 37 -5.641 -6.466 11.806 1.00 0.00 C ATOM 0 H THR A 37 -3.593 -6.980 9.093 1.00 0.00 H new ATOM 0 HA THR A 37 -3.351 -7.753 11.926 1.00 0.00 H new ATOM 0 HB THR A 37 -5.752 -8.580 11.535 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.827 -7.495 9.757 1.00 0.00 H new ATOM 0 HG21 THR A 37 -6.722 -6.335 11.846 1.00 0.00 H new ATOM 0 HG22 THR A 37 -5.249 -6.555 12.819 1.00 0.00 H new ATOM 0 HG23 THR A 37 -5.189 -5.603 11.317 1.00 0.00 H new ATOM 554 N ASP A 38 -3.454 -10.271 11.529 1.00 0.00 N ATOM 555 CA ASP A 38 -3.196 -11.684 11.275 1.00 0.00 C ATOM 556 C ASP A 38 -4.017 -12.181 10.089 1.00 0.00 C ATOM 557 O ASP A 38 -3.659 -13.167 9.445 1.00 0.00 O ATOM 558 CB ASP A 38 -3.519 -12.514 12.518 1.00 0.00 C ATOM 559 CG ASP A 38 -3.392 -14.004 12.268 1.00 0.00 C ATOM 560 OD1 ASP A 38 -2.278 -14.457 11.934 1.00 0.00 O ATOM 561 OD2 ASP A 38 -4.409 -14.717 12.404 1.00 0.00 O ATOM 0 H ASP A 38 -3.585 -10.036 12.513 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.139 -11.798 11.036 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -2.849 -12.226 13.328 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -4.533 -12.289 12.848 1.00 0.00 H new ATOM 566 N GLU A 39 -5.119 -11.493 9.808 1.00 0.00 N ATOM 567 CA GLU A 39 -5.991 -11.867 8.700 1.00 0.00 C ATOM 568 C GLU A 39 -5.509 -11.243 7.394 1.00 0.00 C ATOM 569 O GLU A 39 -5.025 -11.940 6.503 1.00 0.00 O ATOM 570 CB GLU A 39 -7.430 -11.432 8.985 1.00 0.00 C ATOM 571 CG GLU A 39 -7.768 -11.382 10.466 1.00 0.00 C ATOM 572 CD GLU A 39 -7.527 -12.706 11.165 1.00 0.00 C ATOM 573 OE1 GLU A 39 -6.549 -13.395 10.807 1.00 0.00 O ATOM 574 OE2 GLU A 39 -8.315 -13.053 12.068 1.00 0.00 O ATOM 0 H GLU A 39 -5.429 -10.674 10.332 1.00 0.00 H new ATOM 0 HA GLU A 39 -5.960 -12.952 8.597 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.596 -10.447 8.549 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -8.114 -12.120 8.488 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.169 -10.608 10.946 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -8.813 -11.097 10.587 1.00 0.00 H new ATOM 581 N GLU A 40 -5.645 -9.925 7.289 1.00 0.00 N ATOM 582 CA GLU A 40 -5.225 -9.207 6.091 1.00 0.00 C ATOM 583 C GLU A 40 -3.870 -9.710 5.602 1.00 0.00 C ATOM 584 O GLU A 40 -3.578 -9.681 4.406 1.00 0.00 O ATOM 585 CB GLU A 40 -5.153 -7.704 6.369 1.00 0.00 C ATOM 586 CG GLU A 40 -4.520 -6.906 5.242 1.00 0.00 C ATOM 587 CD GLU A 40 -5.066 -5.495 5.147 1.00 0.00 C ATOM 588 OE1 GLU A 40 -6.271 -5.344 4.859 1.00 0.00 O ATOM 589 OE2 GLU A 40 -4.288 -4.541 5.362 1.00 0.00 O ATOM 0 H GLU A 40 -6.042 -9.333 8.018 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.964 -9.390 5.311 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.160 -7.328 6.548 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.584 -7.539 7.284 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -3.441 -6.865 5.393 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.690 -7.422 4.297 1.00 0.00 H new ATOM 596 N LEU A 41 -3.045 -10.172 6.536 1.00 0.00 N ATOM 597 CA LEU A 41 -1.720 -10.682 6.202 1.00 0.00 C ATOM 598 C LEU A 41 -1.819 -11.886 5.270 1.00 0.00 C ATOM 599 O LEU A 41 -1.200 -11.913 4.207 1.00 0.00 O ATOM 600 CB LEU A 41 -0.965 -11.068 7.474 1.00 0.00 C ATOM 601 CG LEU A 41 0.543 -11.272 7.324 1.00 0.00 C ATOM 602 CD1 LEU A 41 1.209 -11.354 8.689 1.00 0.00 C ATOM 603 CD2 LEU A 41 0.834 -12.525 6.511 1.00 0.00 C ATOM 0 H LEU A 41 -3.271 -10.204 7.530 1.00 0.00 H new ATOM 0 HA LEU A 41 -1.173 -9.892 5.688 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.134 -10.293 8.222 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.399 -11.988 7.865 1.00 0.00 H new ATOM 0 HG LEU A 41 0.955 -10.414 6.792 1.00 0.00 H new ATOM 0 HD11 LEU A 41 2.282 -11.499 8.562 1.00 0.00 H new ATOM 0 HD12 LEU A 41 1.030 -10.429 9.237 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.793 -12.193 9.247 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.912 -12.654 6.415 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.408 -13.393 7.015 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.390 -12.427 5.520 1.00 0.00 H new ATOM 615 N ASN A 42 -2.603 -12.879 5.677 1.00 0.00 N ATOM 616 CA ASN A 42 -2.784 -14.086 4.877 1.00 0.00 C ATOM 617 C ASN A 42 -3.214 -13.737 3.456 1.00 0.00 C ATOM 618 O ASN A 42 -2.520 -14.055 2.490 1.00 0.00 O ATOM 619 CB ASN A 42 -3.824 -15.001 5.527 1.00 0.00 C ATOM 620 CG ASN A 42 -3.231 -15.861 6.626 1.00 0.00 C ATOM 621 OD1 ASN A 42 -2.478 -16.798 6.358 1.00 0.00 O ATOM 622 ND2 ASN A 42 -3.569 -15.546 7.871 1.00 0.00 N ATOM 0 H ASN A 42 -3.123 -12.872 6.555 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.829 -14.608 4.830 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -4.630 -14.395 5.939 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -4.266 -15.643 4.765 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -3.201 -16.089 8.652 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -4.196 -14.761 8.046 1.00 0.00 H new ATOM 629 N ARG A 43 -4.363 -13.080 3.336 1.00 0.00 N ATOM 630 CA ARG A 43 -4.887 -12.689 2.032 1.00 0.00 C ATOM 631 C ARG A 43 -3.761 -12.228 1.111 1.00 0.00 C ATOM 632 O ARG A 43 -3.545 -12.801 0.042 1.00 0.00 O ATOM 633 CB ARG A 43 -5.921 -11.573 2.189 1.00 0.00 C ATOM 634 CG ARG A 43 -7.327 -12.080 2.465 1.00 0.00 C ATOM 635 CD ARG A 43 -8.139 -11.068 3.257 1.00 0.00 C ATOM 636 NE ARG A 43 -9.442 -11.598 3.650 1.00 0.00 N ATOM 637 CZ ARG A 43 -10.480 -11.684 2.824 1.00 0.00 C ATOM 638 NH1 ARG A 43 -10.366 -11.279 1.567 1.00 0.00 N ATOM 639 NH2 ARG A 43 -11.633 -12.178 3.255 1.00 0.00 N ATOM 0 H ARG A 43 -4.949 -12.807 4.125 1.00 0.00 H new ATOM 0 HA ARG A 43 -5.367 -13.559 1.584 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.614 -10.917 3.003 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -5.933 -10.970 1.281 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -7.830 -12.293 1.522 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -7.275 -13.018 3.017 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -7.583 -10.775 4.148 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -8.279 -10.168 2.658 1.00 0.00 H new ATOM 0 HE ARG A 43 -9.562 -11.920 4.610 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -9.480 -10.900 1.232 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -11.164 -11.346 0.935 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -11.724 -12.492 4.221 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -12.429 -12.244 2.620 1.00 0.00 H new ATOM 653 N LEU A 44 -3.048 -11.188 1.531 1.00 0.00 N ATOM 654 CA LEU A 44 -1.945 -10.649 0.743 1.00 0.00 C ATOM 655 C LEU A 44 -0.899 -11.724 0.463 1.00 0.00 C ATOM 656 O LEU A 44 -0.396 -11.838 -0.654 1.00 0.00 O ATOM 657 CB LEU A 44 -1.298 -9.471 1.474 1.00 0.00 C ATOM 658 CG LEU A 44 -2.143 -8.201 1.579 1.00 0.00 C ATOM 659 CD1 LEU A 44 -1.773 -7.415 2.827 1.00 0.00 C ATOM 660 CD2 LEU A 44 -1.971 -7.342 0.335 1.00 0.00 C ATOM 0 H LEU A 44 -3.214 -10.702 2.412 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.347 -10.302 -0.209 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.037 -9.794 2.482 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -0.366 -9.222 0.967 1.00 0.00 H new ATOM 0 HG LEU A 44 -3.191 -8.490 1.655 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.385 -6.515 2.885 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -1.948 -8.030 3.710 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.720 -7.136 2.783 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.580 -6.442 0.427 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -0.923 -7.062 0.228 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -2.287 -7.906 -0.543 1.00 0.00 H new ATOM 672 N ARG A 45 -0.580 -12.512 1.485 1.00 0.00 N ATOM 673 CA ARG A 45 0.405 -13.578 1.349 1.00 0.00 C ATOM 674 C ARG A 45 0.125 -14.421 0.107 1.00 0.00 C ATOM 675 O ARG A 45 1.048 -14.911 -0.543 1.00 0.00 O ATOM 676 CB ARG A 45 0.400 -14.468 2.593 1.00 0.00 C ATOM 677 CG ARG A 45 1.734 -15.143 2.864 1.00 0.00 C ATOM 678 CD ARG A 45 1.786 -15.733 4.265 1.00 0.00 C ATOM 679 NE ARG A 45 0.942 -16.918 4.392 1.00 0.00 N ATOM 680 CZ ARG A 45 1.304 -18.126 3.975 1.00 0.00 C ATOM 681 NH1 ARG A 45 2.489 -18.308 3.408 1.00 0.00 N ATOM 682 NH2 ARG A 45 0.481 -19.156 4.125 1.00 0.00 N ATOM 0 H ARG A 45 -0.989 -12.432 2.416 1.00 0.00 H new ATOM 0 HA ARG A 45 1.388 -13.119 1.243 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.124 -13.866 3.459 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -0.368 -15.233 2.479 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.900 -15.931 2.130 1.00 0.00 H new ATOM 0 HG3 ARG A 45 2.540 -14.420 2.743 1.00 0.00 H new ATOM 0 HD2 ARG A 45 2.816 -15.993 4.511 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.466 -14.981 4.987 1.00 0.00 H new ATOM 0 HE ARG A 45 0.024 -16.812 4.825 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.125 -17.519 3.291 1.00 0.00 H new ATOM 0 HH12 ARG A 45 2.764 -19.237 3.089 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -0.431 -19.021 4.561 1.00 0.00 H new ATOM 0 HH22 ARG A 45 0.760 -20.083 3.804 1.00 0.00 H new ATOM 696 N ALA A 46 -1.154 -14.585 -0.215 1.00 0.00 N ATOM 697 CA ALA A 46 -1.554 -15.366 -1.378 1.00 0.00 C ATOM 698 C ALA A 46 -1.557 -14.510 -2.640 1.00 0.00 C ATOM 699 O ALA A 46 -1.140 -14.960 -3.707 1.00 0.00 O ATOM 700 CB ALA A 46 -2.927 -15.982 -1.153 1.00 0.00 C ATOM 0 H ALA A 46 -1.930 -14.187 0.314 1.00 0.00 H new ATOM 0 HA ALA A 46 -0.827 -16.166 -1.515 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.213 -16.563 -2.030 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.895 -16.634 -0.280 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.658 -15.191 -0.987 1.00 0.00 H new ATOM 706 N GLN A 47 -2.031 -13.274 -2.510 1.00 0.00 N ATOM 707 CA GLN A 47 -2.088 -12.357 -3.642 1.00 0.00 C ATOM 708 C GLN A 47 -0.690 -12.061 -4.175 1.00 0.00 C ATOM 709 O GLN A 47 -0.399 -12.295 -5.348 1.00 0.00 O ATOM 710 CB GLN A 47 -2.778 -11.053 -3.233 1.00 0.00 C ATOM 711 CG GLN A 47 -4.283 -11.186 -3.070 1.00 0.00 C ATOM 712 CD GLN A 47 -5.013 -11.229 -4.398 1.00 0.00 C ATOM 713 OE1 GLN A 47 -5.357 -12.302 -4.896 1.00 0.00 O ATOM 714 NE2 GLN A 47 -5.253 -10.060 -4.980 1.00 0.00 N ATOM 0 H GLN A 47 -2.380 -12.886 -1.634 1.00 0.00 H new ATOM 0 HA GLN A 47 -2.665 -12.833 -4.435 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -2.349 -10.704 -2.294 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -2.568 -10.290 -3.983 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.505 -12.093 -2.508 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.656 -10.348 -2.482 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -4.950 -9.195 -4.532 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -5.740 -10.027 -5.875 1.00 0.00 H new ATOM 723 N THR A 48 0.172 -11.544 -3.305 1.00 0.00 N ATOM 724 CA THR A 48 1.539 -11.215 -3.689 1.00 0.00 C ATOM 725 C THR A 48 2.452 -12.430 -3.569 1.00 0.00 C ATOM 726 O THR A 48 3.645 -12.355 -3.864 1.00 0.00 O ATOM 727 CB THR A 48 2.106 -10.074 -2.823 1.00 0.00 C ATOM 728 OG1 THR A 48 2.340 -10.540 -1.490 1.00 0.00 O ATOM 729 CG2 THR A 48 1.149 -8.892 -2.792 1.00 0.00 C ATOM 0 H THR A 48 -0.052 -11.344 -2.330 1.00 0.00 H new ATOM 0 HA THR A 48 1.506 -10.891 -4.729 1.00 0.00 H new ATOM 0 HB THR A 48 3.048 -9.747 -3.263 1.00 0.00 H new ATOM 0 HG1 THR A 48 1.522 -10.950 -1.138 1.00 0.00 H new ATOM 0 HG21 THR A 48 1.570 -8.099 -2.175 1.00 0.00 H new ATOM 0 HG22 THR A 48 0.996 -8.521 -3.805 1.00 0.00 H new ATOM 0 HG23 THR A 48 0.193 -9.208 -2.374 1.00 0.00 H new ATOM 737 N LYS A 49 1.884 -13.550 -3.134 1.00 0.00 N ATOM 738 CA LYS A 49 2.645 -14.783 -2.977 1.00 0.00 C ATOM 739 C LYS A 49 3.933 -14.532 -2.199 1.00 0.00 C ATOM 740 O LYS A 49 4.942 -15.205 -2.415 1.00 0.00 O ATOM 741 CB LYS A 49 2.973 -15.383 -4.346 1.00 0.00 C ATOM 742 CG LYS A 49 1.829 -16.177 -4.952 1.00 0.00 C ATOM 743 CD LYS A 49 1.663 -17.525 -4.270 1.00 0.00 C ATOM 744 CE LYS A 49 0.782 -18.458 -5.086 1.00 0.00 C ATOM 745 NZ LYS A 49 -0.659 -18.100 -4.972 1.00 0.00 N ATOM 0 H LYS A 49 0.898 -13.629 -2.884 1.00 0.00 H new ATOM 0 HA LYS A 49 2.033 -15.489 -2.415 1.00 0.00 H new ATOM 0 HB2 LYS A 49 3.248 -14.579 -5.029 1.00 0.00 H new ATOM 0 HB3 LYS A 49 3.844 -16.032 -4.250 1.00 0.00 H new ATOM 0 HG2 LYS A 49 0.904 -15.608 -4.865 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.012 -16.327 -6.016 1.00 0.00 H new ATOM 0 HD2 LYS A 49 2.641 -17.983 -4.123 1.00 0.00 H new ATOM 0 HD3 LYS A 49 1.226 -17.382 -3.282 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.084 -18.420 -6.133 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.929 -19.484 -4.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -1.227 -18.759 -5.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -0.954 -18.161 -3.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -0.804 -17.130 -5.317 1.00 0.00 H new ATOM 759 N LEU A 50 3.891 -13.562 -1.292 1.00 0.00 N ATOM 760 CA LEU A 50 5.055 -13.223 -0.480 1.00 0.00 C ATOM 761 C LEU A 50 4.967 -13.875 0.896 1.00 0.00 C ATOM 762 O LEU A 50 4.047 -14.646 1.173 1.00 0.00 O ATOM 763 CB LEU A 50 5.173 -11.705 -0.331 1.00 0.00 C ATOM 764 CG LEU A 50 5.847 -10.968 -1.488 1.00 0.00 C ATOM 765 CD1 LEU A 50 5.900 -9.474 -1.210 1.00 0.00 C ATOM 766 CD2 LEU A 50 7.246 -11.517 -1.727 1.00 0.00 C ATOM 0 H LEU A 50 3.064 -12.997 -1.100 1.00 0.00 H new ATOM 0 HA LEU A 50 5.943 -13.602 -0.986 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.172 -11.294 -0.199 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.729 -11.492 0.582 1.00 0.00 H new ATOM 0 HG LEU A 50 5.256 -11.129 -2.390 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.383 -8.966 -2.044 1.00 0.00 H new ATOM 0 HD12 LEU A 50 4.887 -9.090 -1.089 1.00 0.00 H new ATOM 0 HD13 LEU A 50 6.468 -9.294 -0.297 1.00 0.00 H new ATOM 0 HD21 LEU A 50 7.711 -10.981 -2.554 1.00 0.00 H new ATOM 0 HD22 LEU A 50 7.847 -11.387 -0.827 1.00 0.00 H new ATOM 0 HD23 LEU A 50 7.184 -12.577 -1.971 1.00 0.00 H new ATOM 778 N THR A 51 5.929 -13.560 1.758 1.00 0.00 N ATOM 779 CA THR A 51 5.960 -14.114 3.105 1.00 0.00 C ATOM 780 C THR A 51 5.515 -13.082 4.134 1.00 0.00 C ATOM 781 O THR A 51 5.610 -11.877 3.900 1.00 0.00 O ATOM 782 CB THR A 51 7.369 -14.615 3.474 1.00 0.00 C ATOM 783 OG1 THR A 51 7.314 -15.389 4.677 1.00 0.00 O ATOM 784 CG2 THR A 51 8.327 -13.448 3.660 1.00 0.00 C ATOM 0 H THR A 51 6.697 -12.923 1.546 1.00 0.00 H new ATOM 0 HA THR A 51 5.268 -14.956 3.116 1.00 0.00 H new ATOM 0 HB THR A 51 7.734 -15.238 2.658 1.00 0.00 H new ATOM 0 HG1 THR A 51 8.213 -15.705 4.904 1.00 0.00 H new ATOM 0 HG21 THR A 51 9.315 -13.827 3.920 1.00 0.00 H new ATOM 0 HG22 THR A 51 8.389 -12.877 2.734 1.00 0.00 H new ATOM 0 HG23 THR A 51 7.964 -12.803 4.460 1.00 0.00 H new ATOM 792 N ARG A 52 5.029 -13.561 5.275 1.00 0.00 N ATOM 793 CA ARG A 52 4.568 -12.679 6.340 1.00 0.00 C ATOM 794 C ARG A 52 5.614 -11.613 6.653 1.00 0.00 C ATOM 795 O ARG A 52 5.276 -10.469 6.958 1.00 0.00 O ATOM 796 CB ARG A 52 4.255 -13.487 7.601 1.00 0.00 C ATOM 797 CG ARG A 52 5.391 -14.397 8.039 1.00 0.00 C ATOM 798 CD ARG A 52 5.388 -14.605 9.545 1.00 0.00 C ATOM 799 NE ARG A 52 6.059 -15.845 9.928 1.00 0.00 N ATOM 800 CZ ARG A 52 5.538 -17.052 9.738 1.00 0.00 C ATOM 801 NH1 ARG A 52 4.345 -17.181 9.174 1.00 0.00 N ATOM 802 NH2 ARG A 52 6.210 -18.133 10.113 1.00 0.00 N ATOM 0 H ARG A 52 4.945 -14.556 5.485 1.00 0.00 H new ATOM 0 HA ARG A 52 3.659 -12.183 5.999 1.00 0.00 H new ATOM 0 HB2 ARG A 52 4.018 -12.800 8.413 1.00 0.00 H new ATOM 0 HB3 ARG A 52 3.365 -14.091 7.424 1.00 0.00 H new ATOM 0 HG2 ARG A 52 5.301 -15.360 7.537 1.00 0.00 H new ATOM 0 HG3 ARG A 52 6.344 -13.965 7.732 1.00 0.00 H new ATOM 0 HD2 ARG A 52 5.881 -13.762 10.028 1.00 0.00 H new ATOM 0 HD3 ARG A 52 4.360 -14.623 9.906 1.00 0.00 H new ATOM 0 HE ARG A 52 6.978 -15.780 10.365 1.00 0.00 H new ATOM 0 HH11 ARG A 52 3.825 -16.352 8.885 1.00 0.00 H new ATOM 0 HH12 ARG A 52 3.947 -18.109 9.029 1.00 0.00 H new ATOM 0 HH21 ARG A 52 7.128 -18.038 10.548 1.00 0.00 H new ATOM 0 HH22 ARG A 52 5.809 -19.059 9.967 1.00 0.00 H new ATOM 816 N ARG A 53 6.884 -11.996 6.576 1.00 0.00 N ATOM 817 CA ARG A 53 7.978 -11.074 6.853 1.00 0.00 C ATOM 818 C ARG A 53 7.993 -9.930 5.844 1.00 0.00 C ATOM 819 O ARG A 53 8.005 -8.758 6.220 1.00 0.00 O ATOM 820 CB ARG A 53 9.317 -11.813 6.822 1.00 0.00 C ATOM 821 CG ARG A 53 9.275 -13.177 7.491 1.00 0.00 C ATOM 822 CD ARG A 53 10.630 -13.555 8.070 1.00 0.00 C ATOM 823 NE ARG A 53 10.658 -14.939 8.537 1.00 0.00 N ATOM 824 CZ ARG A 53 10.785 -15.985 7.728 1.00 0.00 C ATOM 825 NH1 ARG A 53 10.894 -15.805 6.419 1.00 0.00 N ATOM 826 NH2 ARG A 53 10.803 -17.214 8.229 1.00 0.00 N ATOM 0 H ARG A 53 7.181 -12.939 6.324 1.00 0.00 H new ATOM 0 HA ARG A 53 7.825 -10.656 7.848 1.00 0.00 H new ATOM 0 HB2 ARG A 53 9.631 -11.936 5.785 1.00 0.00 H new ATOM 0 HB3 ARG A 53 10.072 -11.200 7.313 1.00 0.00 H new ATOM 0 HG2 ARG A 53 8.528 -13.172 8.284 1.00 0.00 H new ATOM 0 HG3 ARG A 53 8.965 -13.930 6.766 1.00 0.00 H new ATOM 0 HD2 ARG A 53 11.401 -13.412 7.313 1.00 0.00 H new ATOM 0 HD3 ARG A 53 10.869 -12.888 8.898 1.00 0.00 H new ATOM 0 HE ARG A 53 10.576 -15.112 9.539 1.00 0.00 H new ATOM 0 HH11 ARG A 53 10.880 -14.862 6.031 1.00 0.00 H new ATOM 0 HH12 ARG A 53 10.991 -16.610 5.800 1.00 0.00 H new ATOM 0 HH21 ARG A 53 10.719 -17.356 9.236 1.00 0.00 H new ATOM 0 HH22 ARG A 53 10.901 -18.017 7.607 1.00 0.00 H new ATOM 840 N GLU A 54 7.993 -10.279 4.561 1.00 0.00 N ATOM 841 CA GLU A 54 8.009 -9.280 3.498 1.00 0.00 C ATOM 842 C GLU A 54 6.843 -8.307 3.649 1.00 0.00 C ATOM 843 O GLU A 54 7.036 -7.092 3.691 1.00 0.00 O ATOM 844 CB GLU A 54 7.946 -9.959 2.129 1.00 0.00 C ATOM 845 CG GLU A 54 9.288 -10.485 1.648 1.00 0.00 C ATOM 846 CD GLU A 54 9.407 -10.485 0.136 1.00 0.00 C ATOM 847 OE1 GLU A 54 9.160 -9.426 -0.478 1.00 0.00 O ATOM 848 OE2 GLU A 54 9.746 -11.544 -0.432 1.00 0.00 O ATOM 0 H GLU A 54 7.982 -11.245 4.233 1.00 0.00 H new ATOM 0 HA GLU A 54 8.941 -8.719 3.575 1.00 0.00 H new ATOM 0 HB2 GLU A 54 7.237 -10.785 2.175 1.00 0.00 H new ATOM 0 HB3 GLU A 54 7.561 -9.248 1.398 1.00 0.00 H new ATOM 0 HG2 GLU A 54 10.086 -9.875 2.071 1.00 0.00 H new ATOM 0 HG3 GLU A 54 9.431 -11.500 2.020 1.00 0.00 H new ATOM 855 N ILE A 55 5.633 -8.851 3.729 1.00 0.00 N ATOM 856 CA ILE A 55 4.436 -8.031 3.876 1.00 0.00 C ATOM 857 C ILE A 55 4.424 -7.312 5.220 1.00 0.00 C ATOM 858 O ILE A 55 4.520 -6.086 5.281 1.00 0.00 O ATOM 859 CB ILE A 55 3.156 -8.877 3.747 1.00 0.00 C ATOM 860 CG1 ILE A 55 3.132 -9.605 2.402 1.00 0.00 C ATOM 861 CG2 ILE A 55 1.923 -7.999 3.902 1.00 0.00 C ATOM 862 CD1 ILE A 55 2.059 -10.667 2.308 1.00 0.00 C ATOM 0 H ILE A 55 5.456 -9.855 3.695 1.00 0.00 H new ATOM 0 HA ILE A 55 4.457 -7.294 3.073 1.00 0.00 H new ATOM 0 HB ILE A 55 3.150 -9.623 4.542 1.00 0.00 H new ATOM 0 HG12 ILE A 55 2.981 -8.876 1.606 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.104 -10.067 2.231 1.00 0.00 H new ATOM 0 HG21 ILE A 55 1.026 -8.611 3.808 1.00 0.00 H new ATOM 0 HG22 ILE A 55 1.936 -7.523 4.882 1.00 0.00 H new ATOM 0 HG23 ILE A 55 1.922 -7.233 3.126 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.101 -11.141 1.327 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.221 -11.418 3.081 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.080 -10.208 2.447 1.00 0.00 H new ATOM 874 N ASP A 56 4.306 -8.082 6.296 1.00 0.00 N ATOM 875 CA ASP A 56 4.285 -7.519 7.641 1.00 0.00 C ATOM 876 C ASP A 56 5.321 -6.409 7.782 1.00 0.00 C ATOM 877 O ASP A 56 5.024 -5.331 8.297 1.00 0.00 O ATOM 878 CB ASP A 56 4.546 -8.612 8.679 1.00 0.00 C ATOM 879 CG ASP A 56 4.295 -8.136 10.097 1.00 0.00 C ATOM 880 OD1 ASP A 56 5.140 -7.385 10.628 1.00 0.00 O ATOM 881 OD2 ASP A 56 3.255 -8.515 10.675 1.00 0.00 O ATOM 0 H ASP A 56 4.223 -9.098 6.263 1.00 0.00 H new ATOM 0 HA ASP A 56 3.297 -7.093 7.814 1.00 0.00 H new ATOM 0 HB2 ASP A 56 3.907 -9.469 8.468 1.00 0.00 H new ATOM 0 HB3 ASP A 56 5.577 -8.954 8.591 1.00 0.00 H new ATOM 886 N ALA A 57 6.538 -6.680 7.323 1.00 0.00 N ATOM 887 CA ALA A 57 7.617 -5.704 7.397 1.00 0.00 C ATOM 888 C ALA A 57 7.315 -4.483 6.533 1.00 0.00 C ATOM 889 O ALA A 57 7.480 -3.345 6.971 1.00 0.00 O ATOM 890 CB ALA A 57 8.933 -6.339 6.973 1.00 0.00 C ATOM 0 H ALA A 57 6.801 -7.568 6.896 1.00 0.00 H new ATOM 0 HA ALA A 57 7.702 -5.372 8.432 1.00 0.00 H new ATOM 0 HB1 ALA A 57 9.730 -5.598 7.033 1.00 0.00 H new ATOM 0 HB2 ALA A 57 9.163 -7.175 7.634 1.00 0.00 H new ATOM 0 HB3 ALA A 57 8.849 -6.700 5.948 1.00 0.00 H new ATOM 896 N TRP A 58 6.871 -4.729 5.306 1.00 0.00 N ATOM 897 CA TRP A 58 6.546 -3.649 4.381 1.00 0.00 C ATOM 898 C TRP A 58 5.554 -2.676 5.007 1.00 0.00 C ATOM 899 O TRP A 58 5.826 -1.480 5.114 1.00 0.00 O ATOM 900 CB TRP A 58 5.971 -4.218 3.083 1.00 0.00 C ATOM 901 CG TRP A 58 5.793 -3.187 2.010 1.00 0.00 C ATOM 902 CD1 TRP A 58 6.707 -2.824 1.062 1.00 0.00 C ATOM 903 CD2 TRP A 58 4.630 -2.385 1.776 1.00 0.00 C ATOM 904 NE1 TRP A 58 6.183 -1.844 0.254 1.00 0.00 N ATOM 905 CE2 TRP A 58 4.910 -1.558 0.670 1.00 0.00 C ATOM 906 CE3 TRP A 58 3.380 -2.286 2.392 1.00 0.00 C ATOM 907 CZ2 TRP A 58 3.985 -0.645 0.170 1.00 0.00 C ATOM 908 CZ3 TRP A 58 2.463 -1.379 1.895 1.00 0.00 C ATOM 909 CH2 TRP A 58 2.768 -0.569 0.793 1.00 0.00 C ATOM 0 H TRP A 58 6.728 -5.666 4.928 1.00 0.00 H new ATOM 0 HA TRP A 58 7.465 -3.107 4.157 1.00 0.00 H new ATOM 0 HB2 TRP A 58 6.631 -5.004 2.716 1.00 0.00 H new ATOM 0 HB3 TRP A 58 5.008 -4.683 3.294 1.00 0.00 H new ATOM 0 HD1 TRP A 58 7.696 -3.245 0.962 1.00 0.00 H new ATOM 0 HE1 TRP A 58 6.664 -1.401 -0.529 1.00 0.00 H new ATOM 0 HE3 TRP A 58 3.135 -2.907 3.241 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 4.219 -0.019 -0.679 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 1.494 -1.293 2.364 1.00 0.00 H new ATOM 0 HH2 TRP A 58 2.029 0.129 0.428 1.00 0.00 H new ATOM 920 N PHE A 59 4.403 -3.195 5.421 1.00 0.00 N ATOM 921 CA PHE A 59 3.370 -2.371 6.037 1.00 0.00 C ATOM 922 C PHE A 59 3.974 -1.421 7.068 1.00 0.00 C ATOM 923 O PHE A 59 3.617 -0.244 7.129 1.00 0.00 O ATOM 924 CB PHE A 59 2.311 -3.254 6.700 1.00 0.00 C ATOM 925 CG PHE A 59 1.210 -3.673 5.768 1.00 0.00 C ATOM 926 CD1 PHE A 59 1.503 -4.305 4.570 1.00 0.00 C ATOM 927 CD2 PHE A 59 -0.116 -3.435 6.089 1.00 0.00 C ATOM 928 CE1 PHE A 59 0.492 -4.691 3.710 1.00 0.00 C ATOM 929 CE2 PHE A 59 -1.131 -3.819 5.233 1.00 0.00 C ATOM 930 CZ PHE A 59 -0.827 -4.449 4.042 1.00 0.00 C ATOM 0 H PHE A 59 4.162 -4.183 5.341 1.00 0.00 H new ATOM 0 HA PHE A 59 2.899 -1.777 5.253 1.00 0.00 H new ATOM 0 HB2 PHE A 59 2.793 -4.144 7.104 1.00 0.00 H new ATOM 0 HB3 PHE A 59 1.877 -2.716 7.543 1.00 0.00 H new ATOM 0 HD1 PHE A 59 2.532 -4.498 4.305 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -0.360 -2.944 7.019 1.00 0.00 H new ATOM 0 HE1 PHE A 59 0.733 -5.182 2.779 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -2.161 -3.627 5.495 1.00 0.00 H new ATOM 0 HZ PHE A 59 -1.618 -4.752 3.372 1.00 0.00 H new ATOM 940 N THR A 60 4.891 -1.942 7.877 1.00 0.00 N ATOM 941 CA THR A 60 5.544 -1.143 8.906 1.00 0.00 C ATOM 942 C THR A 60 6.187 0.104 8.309 1.00 0.00 C ATOM 943 O THR A 60 5.735 1.222 8.551 1.00 0.00 O ATOM 944 CB THR A 60 6.621 -1.956 9.649 1.00 0.00 C ATOM 945 OG1 THR A 60 6.059 -3.176 10.145 1.00 0.00 O ATOM 946 CG2 THR A 60 7.204 -1.154 10.804 1.00 0.00 C ATOM 0 H THR A 60 5.198 -2.914 7.839 1.00 0.00 H new ATOM 0 HA THR A 60 4.770 -0.846 9.614 1.00 0.00 H new ATOM 0 HB THR A 60 7.421 -2.185 8.945 1.00 0.00 H new ATOM 0 HG1 THR A 60 5.930 -3.802 9.402 1.00 0.00 H new ATOM 0 HG21 THR A 60 7.962 -1.749 11.314 1.00 0.00 H new ATOM 0 HG22 THR A 60 7.657 -0.240 10.420 1.00 0.00 H new ATOM 0 HG23 THR A 60 6.411 -0.898 11.506 1.00 0.00 H new ATOM 954 N GLU A 61 7.243 -0.097 7.527 1.00 0.00 N ATOM 955 CA GLU A 61 7.947 1.013 6.896 1.00 0.00 C ATOM 956 C GLU A 61 6.961 2.023 6.314 1.00 0.00 C ATOM 957 O GLU A 61 7.092 3.229 6.526 1.00 0.00 O ATOM 958 CB GLU A 61 8.875 0.497 5.794 1.00 0.00 C ATOM 959 CG GLU A 61 8.254 0.537 4.408 1.00 0.00 C ATOM 960 CD GLU A 61 9.200 0.041 3.331 1.00 0.00 C ATOM 961 OE1 GLU A 61 10.200 0.735 3.054 1.00 0.00 O ATOM 962 OE2 GLU A 61 8.939 -1.042 2.766 1.00 0.00 O ATOM 0 H GLU A 61 7.629 -1.017 7.316 1.00 0.00 H new ATOM 0 HA GLU A 61 8.544 1.512 7.660 1.00 0.00 H new ATOM 0 HB2 GLU A 61 9.788 1.092 5.791 1.00 0.00 H new ATOM 0 HB3 GLU A 61 9.164 -0.529 6.024 1.00 0.00 H new ATOM 0 HG2 GLU A 61 7.350 -0.072 4.401 1.00 0.00 H new ATOM 0 HG3 GLU A 61 7.952 1.559 4.179 1.00 0.00 H new ATOM 969 N LYS A 62 5.974 1.521 5.579 1.00 0.00 N ATOM 970 CA LYS A 62 4.965 2.376 4.967 1.00 0.00 C ATOM 971 C LYS A 62 4.452 3.411 5.962 1.00 0.00 C ATOM 972 O LYS A 62 4.155 4.548 5.594 1.00 0.00 O ATOM 973 CB LYS A 62 3.799 1.532 4.446 1.00 0.00 C ATOM 974 CG LYS A 62 3.095 2.141 3.247 1.00 0.00 C ATOM 975 CD LYS A 62 3.984 2.136 2.015 1.00 0.00 C ATOM 976 CE LYS A 62 3.195 2.462 0.756 1.00 0.00 C ATOM 977 NZ LYS A 62 3.154 3.927 0.492 1.00 0.00 N ATOM 0 H LYS A 62 5.852 0.526 5.393 1.00 0.00 H new ATOM 0 HA LYS A 62 5.428 2.900 4.131 1.00 0.00 H new ATOM 0 HB2 LYS A 62 4.170 0.543 4.175 1.00 0.00 H new ATOM 0 HB3 LYS A 62 3.075 1.392 5.249 1.00 0.00 H new ATOM 0 HG2 LYS A 62 2.181 1.584 3.039 1.00 0.00 H new ATOM 0 HG3 LYS A 62 2.799 3.164 3.479 1.00 0.00 H new ATOM 0 HD2 LYS A 62 4.786 2.863 2.141 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.454 1.158 1.908 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.644 1.952 -0.096 1.00 0.00 H new ATOM 0 HE3 LYS A 62 2.178 2.082 0.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 2.607 4.109 -0.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 2.703 4.412 1.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.123 4.285 0.371 1.00 0.00 H new ATOM 991 N LYS A 63 4.351 3.011 7.225 1.00 0.00 N ATOM 992 CA LYS A 63 3.877 3.905 8.276 1.00 0.00 C ATOM 993 C LYS A 63 4.684 5.199 8.295 1.00 0.00 C ATOM 994 O LYS A 63 4.126 6.290 8.409 1.00 0.00 O ATOM 995 CB LYS A 63 3.965 3.215 9.639 1.00 0.00 C ATOM 996 CG LYS A 63 3.031 2.026 9.781 1.00 0.00 C ATOM 997 CD LYS A 63 3.323 1.235 11.045 1.00 0.00 C ATOM 998 CE LYS A 63 2.472 -0.023 11.124 1.00 0.00 C ATOM 999 NZ LYS A 63 2.706 -0.772 12.390 1.00 0.00 N ATOM 0 H LYS A 63 4.591 2.073 7.546 1.00 0.00 H new ATOM 0 HA LYS A 63 2.836 4.151 8.067 1.00 0.00 H new ATOM 0 HB2 LYS A 63 4.990 2.883 9.803 1.00 0.00 H new ATOM 0 HB3 LYS A 63 3.737 3.941 10.420 1.00 0.00 H new ATOM 0 HG2 LYS A 63 1.998 2.374 9.799 1.00 0.00 H new ATOM 0 HG3 LYS A 63 3.134 1.376 8.912 1.00 0.00 H new ATOM 0 HD2 LYS A 63 4.378 0.964 11.070 1.00 0.00 H new ATOM 0 HD3 LYS A 63 3.133 1.859 11.918 1.00 0.00 H new ATOM 0 HE2 LYS A 63 1.418 0.246 11.051 1.00 0.00 H new ATOM 0 HE3 LYS A 63 2.696 -0.667 10.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 2.108 -1.623 12.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 3.706 -1.051 12.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 2.468 -0.166 13.201 1.00 0.00 H new