USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=9 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= 0.0385 USER MOD Single : A 22 GLN : amide:sc= -0.392! K(o=-0.39!,f=-1.4) USER MOD Single : A 27 GLN : amide:sc= -1.1 K(o=-1.1,f=-2.7!) USER MOD Single : A 29 SER OG : rot -82:sc= -2.8! USER MOD Single : A 32 ASN : amide:sc= -0.0569 K(o=-0.057,f=-1.1) USER MOD Single : A 33 SER OG : rot -4:sc= 1.06 USER MOD Single : A 34 SER OG : rot -68:sc= 0.262 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.728 USER MOD Single : A 42 ASN : amide:sc= 0.768 K(o=0.77,f=-0.0061) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=-0.05) USER MOD Single : A 48 THR OG1 : rot -58:sc= 1.07 USER MOD Single : A 49 LYS NZ :NH3+ -132:sc= 0.427 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.0303 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 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 7.281 -6.302 -7.257 1.00 0.00 N ATOM 259 CA THR A 19 6.748 -5.985 -8.576 1.00 0.00 C ATOM 260 C THR A 19 5.523 -5.084 -8.473 1.00 0.00 C ATOM 261 O THR A 19 4.951 -4.920 -7.396 1.00 0.00 O ATOM 262 CB THR A 19 6.369 -7.262 -9.351 1.00 0.00 C ATOM 263 OG1 THR A 19 5.009 -7.615 -9.077 1.00 0.00 O ATOM 264 CG2 THR A 19 7.284 -8.417 -8.971 1.00 0.00 C ATOM 0 HA THR A 19 7.536 -5.461 -9.117 1.00 0.00 H new ATOM 0 HB THR A 19 6.485 -7.062 -10.416 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.775 -8.427 -9.574 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.997 -9.307 -9.531 1.00 0.00 H new ATOM 0 HG22 THR A 19 8.316 -8.157 -9.207 1.00 0.00 H new ATOM 0 HG23 THR A 19 7.195 -8.615 -7.903 1.00 0.00 H new ATOM 272 N ALA A 20 5.124 -4.504 -9.600 1.00 0.00 N ATOM 273 CA ALA A 20 3.965 -3.622 -9.636 1.00 0.00 C ATOM 274 C ALA A 20 2.724 -4.324 -9.095 1.00 0.00 C ATOM 275 O ALA A 20 1.920 -3.722 -8.384 1.00 0.00 O ATOM 276 CB ALA A 20 3.719 -3.131 -11.055 1.00 0.00 C ATOM 0 H ALA A 20 5.587 -4.629 -10.500 1.00 0.00 H new ATOM 0 HA ALA A 20 4.173 -2.764 -8.997 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.850 -2.473 -11.067 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.593 -2.584 -11.407 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.537 -3.984 -11.709 1.00 0.00 H new ATOM 282 N GLU A 21 2.575 -5.600 -9.437 1.00 0.00 N ATOM 283 CA GLU A 21 1.430 -6.382 -8.986 1.00 0.00 C ATOM 284 C GLU A 21 1.451 -6.553 -7.469 1.00 0.00 C ATOM 285 O GLU A 21 0.432 -6.380 -6.801 1.00 0.00 O ATOM 286 CB GLU A 21 1.422 -7.753 -9.665 1.00 0.00 C ATOM 287 CG GLU A 21 0.060 -8.428 -9.657 1.00 0.00 C ATOM 288 CD GLU A 21 0.125 -9.877 -10.098 1.00 0.00 C ATOM 289 OE1 GLU A 21 0.530 -10.129 -11.252 1.00 0.00 O ATOM 290 OE2 GLU A 21 -0.229 -10.760 -9.288 1.00 0.00 O ATOM 0 H GLU A 21 3.232 -6.114 -10.024 1.00 0.00 H new ATOM 0 HA GLU A 21 0.523 -5.843 -9.261 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.756 -7.640 -10.696 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.142 -8.401 -9.165 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.361 -8.376 -8.653 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.616 -7.882 -10.315 1.00 0.00 H new ATOM 297 N GLN A 22 2.619 -6.894 -6.935 1.00 0.00 N ATOM 298 CA GLN A 22 2.773 -7.090 -5.498 1.00 0.00 C ATOM 299 C GLN A 22 2.491 -5.797 -4.739 1.00 0.00 C ATOM 300 O GLN A 22 1.841 -5.808 -3.693 1.00 0.00 O ATOM 301 CB GLN A 22 4.184 -7.586 -5.178 1.00 0.00 C ATOM 302 CG GLN A 22 4.484 -8.969 -5.733 1.00 0.00 C ATOM 303 CD GLN A 22 5.800 -9.528 -5.229 1.00 0.00 C ATOM 304 OE1 GLN A 22 6.763 -8.789 -5.022 1.00 0.00 O ATOM 305 NE2 GLN A 22 5.849 -10.840 -5.029 1.00 0.00 N ATOM 0 H GLN A 22 3.472 -7.040 -7.475 1.00 0.00 H new ATOM 0 HA GLN A 22 2.051 -7.842 -5.180 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.909 -6.878 -5.579 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.318 -7.601 -4.096 1.00 0.00 H new ATOM 0 HG2 GLN A 22 3.677 -9.649 -5.460 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.507 -8.922 -6.822 1.00 0.00 H new ATOM 0 HE21 GLN A 22 5.027 -11.415 -5.213 1.00 0.00 H new ATOM 0 HE22 GLN A 22 6.709 -11.273 -4.691 1.00 0.00 H new ATOM 314 N LEU A 23 2.985 -4.685 -5.272 1.00 0.00 N ATOM 315 CA LEU A 23 2.786 -3.383 -4.645 1.00 0.00 C ATOM 316 C LEU A 23 1.319 -2.972 -4.697 1.00 0.00 C ATOM 317 O LEU A 23 0.677 -2.792 -3.661 1.00 0.00 O ATOM 318 CB LEU A 23 3.649 -2.325 -5.336 1.00 0.00 C ATOM 319 CG LEU A 23 5.085 -2.193 -4.827 1.00 0.00 C ATOM 320 CD1 LEU A 23 5.795 -1.044 -5.526 1.00 0.00 C ATOM 321 CD2 LEU A 23 5.100 -1.993 -3.319 1.00 0.00 C ATOM 0 H LEU A 23 3.526 -4.659 -6.136 1.00 0.00 H new ATOM 0 HA LEU A 23 3.085 -3.461 -3.600 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.682 -2.551 -6.402 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.157 -1.358 -5.230 1.00 0.00 H new ATOM 0 HG LEU A 23 5.618 -3.116 -5.056 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.815 -0.965 -5.151 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.816 -1.229 -6.600 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.263 -0.113 -5.328 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.130 -1.901 -2.974 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.551 -1.086 -3.067 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.630 -2.849 -2.834 1.00 0.00 H new ATOM 333 N ARG A 24 0.792 -2.826 -5.908 1.00 0.00 N ATOM 334 CA ARG A 24 -0.600 -2.437 -6.095 1.00 0.00 C ATOM 335 C ARG A 24 -1.481 -3.027 -4.998 1.00 0.00 C ATOM 336 O ARG A 24 -2.222 -2.307 -4.328 1.00 0.00 O ATOM 337 CB ARG A 24 -1.100 -2.895 -7.466 1.00 0.00 C ATOM 338 CG ARG A 24 -2.615 -2.901 -7.591 1.00 0.00 C ATOM 339 CD ARG A 24 -3.057 -3.297 -8.991 1.00 0.00 C ATOM 340 NE ARG A 24 -4.356 -2.726 -9.337 1.00 0.00 N ATOM 341 CZ ARG A 24 -4.541 -1.443 -9.629 1.00 0.00 C ATOM 342 NH1 ARG A 24 -3.515 -0.603 -9.617 1.00 0.00 N ATOM 343 NH2 ARG A 24 -5.753 -0.999 -9.934 1.00 0.00 N ATOM 0 H ARG A 24 1.309 -2.971 -6.775 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.658 -1.350 -6.039 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.683 -2.241 -8.232 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.724 -3.899 -7.664 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.038 -3.595 -6.865 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.005 -1.912 -7.351 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -2.311 -2.966 -9.714 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.108 -4.384 -9.061 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.166 -3.346 -9.356 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.582 -0.941 -9.383 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -3.659 0.381 -9.841 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.544 -1.643 -9.945 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -5.894 -0.014 -10.158 1.00 0.00 H new ATOM 357 N VAL A 25 -1.396 -4.342 -4.820 1.00 0.00 N ATOM 358 CA VAL A 25 -2.184 -5.028 -3.804 1.00 0.00 C ATOM 359 C VAL A 25 -1.881 -4.484 -2.412 1.00 0.00 C ATOM 360 O VAL A 25 -2.748 -3.903 -1.758 1.00 0.00 O ATOM 361 CB VAL A 25 -1.919 -6.546 -3.818 1.00 0.00 C ATOM 362 CG1 VAL A 25 -2.731 -7.240 -2.735 1.00 0.00 C ATOM 363 CG2 VAL A 25 -2.234 -7.128 -5.188 1.00 0.00 C ATOM 0 H VAL A 25 -0.789 -4.953 -5.367 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.232 -4.847 -4.042 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.862 -6.715 -3.610 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.531 -8.311 -2.760 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.452 -6.842 -1.760 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.793 -7.065 -2.908 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.041 -8.201 -5.181 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -3.282 -6.949 -5.427 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.604 -6.652 -5.939 1.00 0.00 H new ATOM 373 N LEU A 26 -0.645 -4.676 -1.964 1.00 0.00 N ATOM 374 CA LEU A 26 -0.226 -4.204 -0.649 1.00 0.00 C ATOM 375 C LEU A 26 -0.665 -2.761 -0.424 1.00 0.00 C ATOM 376 O LEU A 26 -1.417 -2.469 0.505 1.00 0.00 O ATOM 377 CB LEU A 26 1.293 -4.316 -0.505 1.00 0.00 C ATOM 378 CG LEU A 26 1.864 -5.735 -0.503 1.00 0.00 C ATOM 379 CD1 LEU A 26 3.343 -5.715 -0.856 1.00 0.00 C ATOM 380 CD2 LEU A 26 1.646 -6.395 0.851 1.00 0.00 C ATOM 0 H LEU A 26 0.084 -5.155 -2.492 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.703 -4.831 0.104 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.757 -3.760 -1.320 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.587 -3.826 0.423 1.00 0.00 H new ATOM 0 HG LEU A 26 1.339 -6.319 -1.259 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.732 -6.733 -0.850 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.475 -5.282 -1.848 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.884 -5.115 -0.124 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.058 -7.404 0.835 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.145 -5.812 1.625 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.578 -6.443 1.065 1.00 0.00 H new ATOM 392 N GLN A 27 -0.190 -1.863 -1.281 1.00 0.00 N ATOM 393 CA GLN A 27 -0.535 -0.450 -1.175 1.00 0.00 C ATOM 394 C GLN A 27 -2.042 -0.266 -1.031 1.00 0.00 C ATOM 395 O GLN A 27 -2.503 0.645 -0.346 1.00 0.00 O ATOM 396 CB GLN A 27 -0.031 0.313 -2.402 1.00 0.00 C ATOM 397 CG GLN A 27 0.334 1.760 -2.112 1.00 0.00 C ATOM 398 CD GLN A 27 -0.852 2.696 -2.234 1.00 0.00 C ATOM 399 OE1 GLN A 27 -1.133 3.482 -1.329 1.00 0.00 O ATOM 400 NE2 GLN A 27 -1.556 2.617 -3.358 1.00 0.00 N ATOM 0 H GLN A 27 0.434 -2.088 -2.056 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.052 -0.050 -0.283 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.843 -0.200 -2.804 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.799 0.289 -3.175 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.747 1.832 -1.106 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.116 2.079 -2.801 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.287 1.951 -4.082 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.365 3.223 -3.497 1.00 0.00 H new ATOM 409 N ALA A 28 -2.804 -1.139 -1.682 1.00 0.00 N ATOM 410 CA ALA A 28 -4.259 -1.074 -1.625 1.00 0.00 C ATOM 411 C ALA A 28 -4.777 -1.541 -0.269 1.00 0.00 C ATOM 412 O ALA A 28 -5.863 -1.153 0.159 1.00 0.00 O ATOM 413 CB ALA A 28 -4.869 -1.909 -2.741 1.00 0.00 C ATOM 0 H ALA A 28 -2.438 -1.899 -2.255 1.00 0.00 H new ATOM 0 HA ALA A 28 -4.557 -0.034 -1.760 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -5.956 -1.851 -2.686 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.534 -1.528 -3.706 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.555 -2.947 -2.632 1.00 0.00 H new ATOM 419 N SER A 29 -3.992 -2.378 0.402 1.00 0.00 N ATOM 420 CA SER A 29 -4.373 -2.902 1.709 1.00 0.00 C ATOM 421 C SER A 29 -3.900 -1.976 2.825 1.00 0.00 C ATOM 422 O SER A 29 -4.708 -1.405 3.558 1.00 0.00 O ATOM 423 CB SER A 29 -3.790 -4.302 1.910 1.00 0.00 C ATOM 424 OG SER A 29 -4.044 -4.776 3.222 1.00 0.00 O ATOM 0 H SER A 29 -3.089 -2.708 0.062 1.00 0.00 H new ATOM 0 HA SER A 29 -5.461 -2.960 1.747 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.223 -4.988 1.182 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.715 -4.282 1.729 1.00 0.00 H new ATOM 0 HG SER A 29 -3.377 -4.407 3.838 1.00 0.00 H new ATOM 430 N PHE A 30 -2.585 -1.832 2.948 1.00 0.00 N ATOM 431 CA PHE A 30 -2.002 -0.976 3.975 1.00 0.00 C ATOM 432 C PHE A 30 -2.812 0.306 4.138 1.00 0.00 C ATOM 433 O PHE A 30 -3.002 0.797 5.252 1.00 0.00 O ATOM 434 CB PHE A 30 -0.552 -0.636 3.622 1.00 0.00 C ATOM 435 CG PHE A 30 0.026 0.466 4.464 1.00 0.00 C ATOM 436 CD1 PHE A 30 0.567 0.193 5.710 1.00 0.00 C ATOM 437 CD2 PHE A 30 0.029 1.775 4.008 1.00 0.00 C ATOM 438 CE1 PHE A 30 1.099 1.205 6.486 1.00 0.00 C ATOM 439 CE2 PHE A 30 0.560 2.791 4.780 1.00 0.00 C ATOM 440 CZ PHE A 30 1.096 2.506 6.020 1.00 0.00 C ATOM 0 H PHE A 30 -1.903 -2.297 2.349 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.021 -1.519 4.920 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.061 -1.530 3.737 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.500 -0.346 2.572 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.573 -0.822 6.079 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.388 2.004 3.038 1.00 0.00 H new ATOM 0 HE1 PHE A 30 1.517 0.979 7.456 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.556 3.807 4.414 1.00 0.00 H new ATOM 0 HZ PHE A 30 1.512 3.298 6.625 1.00 0.00 H new ATOM 450 N LEU A 31 -3.288 0.845 3.021 1.00 0.00 N ATOM 451 CA LEU A 31 -4.078 2.071 3.038 1.00 0.00 C ATOM 452 C LEU A 31 -5.233 1.961 4.028 1.00 0.00 C ATOM 453 O LEU A 31 -5.296 2.702 5.008 1.00 0.00 O ATOM 454 CB LEU A 31 -4.617 2.374 1.639 1.00 0.00 C ATOM 455 CG LEU A 31 -3.649 3.070 0.682 1.00 0.00 C ATOM 456 CD1 LEU A 31 -4.117 2.915 -0.756 1.00 0.00 C ATOM 457 CD2 LEU A 31 -3.507 4.541 1.044 1.00 0.00 C ATOM 0 H LEU A 31 -3.140 0.452 2.091 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.429 2.887 3.355 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.935 1.436 1.183 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.506 2.997 1.741 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.671 2.598 0.777 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.416 3.417 -1.423 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -4.166 1.856 -1.011 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.105 3.361 -0.867 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.814 5.021 0.352 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -4.480 5.027 0.978 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -3.125 4.630 2.061 1.00 0.00 H new ATOM 469 N ASN A 32 -6.143 1.028 3.766 1.00 0.00 N ATOM 470 CA ASN A 32 -7.295 0.819 4.635 1.00 0.00 C ATOM 471 C ASN A 32 -6.910 0.992 6.101 1.00 0.00 C ATOM 472 O ASN A 32 -7.648 1.593 6.882 1.00 0.00 O ATOM 473 CB ASN A 32 -7.882 -0.576 4.412 1.00 0.00 C ATOM 474 CG ASN A 32 -9.254 -0.733 5.040 1.00 0.00 C ATOM 475 OD1 ASN A 32 -9.748 0.172 5.713 1.00 0.00 O ATOM 476 ND2 ASN A 32 -9.874 -1.887 4.824 1.00 0.00 N ATOM 0 H ASN A 32 -6.105 0.405 2.959 1.00 0.00 H new ATOM 0 HA ASN A 32 -8.047 1.567 4.385 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.951 -0.772 3.342 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -7.207 -1.323 4.830 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -10.798 -2.052 5.223 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -9.426 -2.609 4.259 1.00 0.00 H new ATOM 483 N SER A 33 -5.747 0.462 6.468 1.00 0.00 N ATOM 484 CA SER A 33 -5.264 0.555 7.841 1.00 0.00 C ATOM 485 C SER A 33 -3.761 0.303 7.906 1.00 0.00 C ATOM 486 O SER A 33 -3.299 -0.819 7.704 1.00 0.00 O ATOM 487 CB SER A 33 -5.999 -0.448 8.731 1.00 0.00 C ATOM 488 OG SER A 33 -7.349 -0.064 8.926 1.00 0.00 O ATOM 0 H SER A 33 -5.122 -0.036 5.834 1.00 0.00 H new ATOM 0 HA SER A 33 -5.462 1.564 8.202 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.961 -1.438 8.276 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.496 -0.521 9.695 1.00 0.00 H new ATOM 0 HG SER A 33 -7.509 0.801 8.493 1.00 0.00 H new ATOM 494 N SER A 34 -3.002 1.358 8.189 1.00 0.00 N ATOM 495 CA SER A 34 -1.550 1.254 8.277 1.00 0.00 C ATOM 496 C SER A 34 -1.139 -0.049 8.957 1.00 0.00 C ATOM 497 O SER A 34 -0.172 -0.695 8.553 1.00 0.00 O ATOM 498 CB SER A 34 -0.978 2.446 9.045 1.00 0.00 C ATOM 499 OG SER A 34 -1.125 3.647 8.307 1.00 0.00 O ATOM 0 H SER A 34 -3.369 2.294 8.361 1.00 0.00 H new ATOM 0 HA SER A 34 -1.148 1.257 7.264 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.485 2.541 10.005 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.077 2.273 9.258 1.00 0.00 H new ATOM 0 HG SER A 34 -0.552 3.615 7.513 1.00 0.00 H new ATOM 505 N VAL A 35 -1.882 -0.428 9.992 1.00 0.00 N ATOM 506 CA VAL A 35 -1.597 -1.654 10.729 1.00 0.00 C ATOM 507 C VAL A 35 -1.957 -2.886 9.906 1.00 0.00 C ATOM 508 O VAL A 35 -2.700 -2.798 8.928 1.00 0.00 O ATOM 509 CB VAL A 35 -2.365 -1.698 12.063 1.00 0.00 C ATOM 510 CG1 VAL A 35 -1.587 -0.976 13.152 1.00 0.00 C ATOM 511 CG2 VAL A 35 -3.752 -1.096 11.898 1.00 0.00 C ATOM 0 H VAL A 35 -2.685 0.096 10.339 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.527 -1.659 10.935 1.00 0.00 H new ATOM 0 HB VAL A 35 -2.479 -2.740 12.363 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -2.146 -1.018 14.087 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.618 -1.457 13.286 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -1.439 0.065 12.864 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -4.281 -1.135 12.850 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -3.662 -0.059 11.575 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -4.308 -1.662 11.151 1.00 0.00 H new ATOM 521 N LEU A 36 -1.425 -4.035 10.309 1.00 0.00 N ATOM 522 CA LEU A 36 -1.691 -5.287 9.609 1.00 0.00 C ATOM 523 C LEU A 36 -2.354 -6.300 10.538 1.00 0.00 C ATOM 524 O LEU A 36 -2.050 -6.358 11.730 1.00 0.00 O ATOM 525 CB LEU A 36 -0.391 -5.867 9.050 1.00 0.00 C ATOM 526 CG LEU A 36 -0.543 -6.906 7.938 1.00 0.00 C ATOM 527 CD1 LEU A 36 -1.053 -6.253 6.663 1.00 0.00 C ATOM 528 CD2 LEU A 36 0.780 -7.613 7.684 1.00 0.00 C ATOM 0 H LEU A 36 -0.808 -4.125 11.116 1.00 0.00 H new ATOM 0 HA LEU A 36 -2.373 -5.076 8.785 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.217 -5.045 8.671 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.163 -6.321 9.871 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.273 -7.649 8.259 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.155 -7.008 5.883 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.023 -5.794 6.852 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.347 -5.489 6.338 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.653 -8.349 6.890 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.531 -6.882 7.385 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.105 -8.115 8.595 1.00 0.00 H new ATOM 540 N THR A 37 -3.261 -7.098 9.984 1.00 0.00 N ATOM 541 CA THR A 37 -3.967 -8.109 10.761 1.00 0.00 C ATOM 542 C THR A 37 -3.856 -9.481 10.107 1.00 0.00 C ATOM 543 O THR A 37 -3.941 -9.607 8.886 1.00 0.00 O ATOM 544 CB THR A 37 -5.456 -7.751 10.928 1.00 0.00 C ATOM 545 OG1 THR A 37 -6.026 -7.421 9.656 1.00 0.00 O ATOM 546 CG2 THR A 37 -5.627 -6.582 11.885 1.00 0.00 C ATOM 0 H THR A 37 -3.524 -7.064 8.999 1.00 0.00 H new ATOM 0 HA THR A 37 -3.496 -8.139 11.744 1.00 0.00 H new ATOM 0 HB THR A 37 -5.971 -8.617 11.343 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.973 -7.196 9.770 1.00 0.00 H new ATOM 0 HG21 THR A 37 -6.687 -6.347 11.987 1.00 0.00 H new ATOM 0 HG22 THR A 37 -5.218 -6.847 12.860 1.00 0.00 H new ATOM 0 HG23 THR A 37 -5.099 -5.712 11.495 1.00 0.00 H new ATOM 554 N ASP A 38 -3.665 -10.509 10.928 1.00 0.00 N ATOM 555 CA ASP A 38 -3.544 -11.874 10.429 1.00 0.00 C ATOM 556 C ASP A 38 -4.446 -12.092 9.219 1.00 0.00 C ATOM 557 O ASP A 38 -4.013 -12.627 8.199 1.00 0.00 O ATOM 558 CB ASP A 38 -3.896 -12.875 11.531 1.00 0.00 C ATOM 559 CG ASP A 38 -2.956 -12.785 12.717 1.00 0.00 C ATOM 560 OD1 ASP A 38 -2.336 -11.717 12.903 1.00 0.00 O ATOM 561 OD2 ASP A 38 -2.839 -13.783 13.459 1.00 0.00 O ATOM 0 H ASP A 38 -3.591 -10.422 11.942 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.510 -12.032 10.122 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -4.918 -12.697 11.867 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -3.866 -13.885 11.123 1.00 0.00 H new ATOM 566 N GLU A 39 -5.703 -11.675 9.341 1.00 0.00 N ATOM 567 CA GLU A 39 -6.666 -11.827 8.257 1.00 0.00 C ATOM 568 C GLU A 39 -6.097 -11.296 6.945 1.00 0.00 C ATOM 569 O GLU A 39 -5.971 -12.033 5.967 1.00 0.00 O ATOM 570 CB GLU A 39 -7.967 -11.096 8.595 1.00 0.00 C ATOM 571 CG GLU A 39 -7.756 -9.673 9.084 1.00 0.00 C ATOM 572 CD GLU A 39 -8.903 -9.175 9.942 1.00 0.00 C ATOM 573 OE1 GLU A 39 -9.959 -8.824 9.376 1.00 0.00 O ATOM 574 OE2 GLU A 39 -8.744 -9.137 11.180 1.00 0.00 O ATOM 0 H GLU A 39 -6.077 -11.230 10.179 1.00 0.00 H new ATOM 0 HA GLU A 39 -6.875 -12.890 8.138 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -8.603 -11.077 7.710 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -8.502 -11.659 9.360 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -6.830 -9.623 9.657 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -7.635 -9.012 8.226 1.00 0.00 H new ATOM 581 N GLU A 40 -5.755 -10.011 6.932 1.00 0.00 N ATOM 582 CA GLU A 40 -5.201 -9.380 5.739 1.00 0.00 C ATOM 583 C GLU A 40 -3.870 -10.020 5.354 1.00 0.00 C ATOM 584 O GLU A 40 -3.700 -10.499 4.232 1.00 0.00 O ATOM 585 CB GLU A 40 -5.010 -7.880 5.971 1.00 0.00 C ATOM 586 CG GLU A 40 -4.541 -7.129 4.736 1.00 0.00 C ATOM 587 CD GLU A 40 -5.672 -6.825 3.773 1.00 0.00 C ATOM 588 OE1 GLU A 40 -6.452 -5.890 4.049 1.00 0.00 O ATOM 589 OE2 GLU A 40 -5.776 -7.524 2.743 1.00 0.00 O ATOM 0 H GLU A 40 -5.852 -9.387 7.733 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.906 -9.527 4.920 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.952 -7.450 6.311 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.285 -7.734 6.772 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.068 -6.196 5.041 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -3.781 -7.719 4.223 1.00 0.00 H new ATOM 596 N LEU A 41 -2.929 -10.024 6.292 1.00 0.00 N ATOM 597 CA LEU A 41 -1.613 -10.604 6.052 1.00 0.00 C ATOM 598 C LEU A 41 -1.719 -11.861 5.195 1.00 0.00 C ATOM 599 O LEU A 41 -0.993 -12.019 4.214 1.00 0.00 O ATOM 600 CB LEU A 41 -0.930 -10.936 7.380 1.00 0.00 C ATOM 601 CG LEU A 41 0.589 -11.107 7.330 1.00 0.00 C ATOM 602 CD1 LEU A 41 1.159 -11.233 8.734 1.00 0.00 C ATOM 603 CD2 LEU A 41 0.961 -12.321 6.490 1.00 0.00 C ATOM 0 H LEU A 41 -3.053 -9.632 7.225 1.00 0.00 H new ATOM 0 HA LEU A 41 -1.013 -9.870 5.515 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.163 -10.145 8.093 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.366 -11.856 7.770 1.00 0.00 H new ATOM 0 HG LEU A 41 1.020 -10.221 6.864 1.00 0.00 H new ATOM 0 HD11 LEU A 41 2.241 -11.354 8.678 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.923 -10.335 9.304 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.722 -12.101 9.228 1.00 0.00 H new ATOM 0 HD21 LEU A 41 2.045 -12.428 6.465 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.518 -13.216 6.928 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.586 -12.190 5.475 1.00 0.00 H new ATOM 615 N ASN A 42 -2.631 -12.752 5.571 1.00 0.00 N ATOM 616 CA ASN A 42 -2.835 -13.995 4.835 1.00 0.00 C ATOM 617 C ASN A 42 -3.131 -13.715 3.365 1.00 0.00 C ATOM 618 O ASN A 42 -2.351 -14.078 2.484 1.00 0.00 O ATOM 619 CB ASN A 42 -3.982 -14.796 5.454 1.00 0.00 C ATOM 620 CG ASN A 42 -3.509 -15.729 6.552 1.00 0.00 C ATOM 621 OD1 ASN A 42 -2.894 -16.761 6.283 1.00 0.00 O ATOM 622 ND2 ASN A 42 -3.795 -15.369 7.798 1.00 0.00 N ATOM 0 H ASN A 42 -3.240 -12.637 6.381 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.917 -14.580 4.897 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -4.724 -14.108 5.860 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -4.477 -15.377 4.676 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -3.503 -15.957 8.579 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -4.307 -14.505 7.974 1.00 0.00 H new ATOM 629 N ARG A 43 -4.262 -13.066 3.108 1.00 0.00 N ATOM 630 CA ARG A 43 -4.661 -12.737 1.745 1.00 0.00 C ATOM 631 C ARG A 43 -3.472 -12.224 0.938 1.00 0.00 C ATOM 632 O ARG A 43 -3.111 -12.798 -0.090 1.00 0.00 O ATOM 633 CB ARG A 43 -5.774 -11.688 1.756 1.00 0.00 C ATOM 634 CG ARG A 43 -7.133 -12.245 2.148 1.00 0.00 C ATOM 635 CD ARG A 43 -7.998 -11.187 2.815 1.00 0.00 C ATOM 636 NE ARG A 43 -8.296 -10.076 1.915 1.00 0.00 N ATOM 637 CZ ARG A 43 -8.719 -8.888 2.330 1.00 0.00 C ATOM 638 NH1 ARG A 43 -8.892 -8.656 3.624 1.00 0.00 N ATOM 639 NH2 ARG A 43 -8.970 -7.927 1.450 1.00 0.00 N ATOM 0 H ARG A 43 -4.918 -12.758 3.826 1.00 0.00 H new ATOM 0 HA ARG A 43 -5.032 -13.647 1.273 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.504 -10.891 2.449 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -5.847 -11.238 0.766 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -7.641 -12.626 1.262 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -7.000 -13.088 2.826 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -8.930 -11.641 3.152 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -7.489 -10.809 3.702 1.00 0.00 H new ATOM 0 HE ARG A 43 -8.172 -10.221 0.913 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -8.700 -9.391 4.304 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -9.217 -7.742 3.939 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -8.838 -8.101 0.454 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -9.295 -7.015 1.770 1.00 0.00 H new ATOM 653 N LEU A 44 -2.866 -11.140 1.411 1.00 0.00 N ATOM 654 CA LEU A 44 -1.717 -10.549 0.735 1.00 0.00 C ATOM 655 C LEU A 44 -0.637 -11.595 0.481 1.00 0.00 C ATOM 656 O LEU A 44 0.057 -11.552 -0.535 1.00 0.00 O ATOM 657 CB LEU A 44 -1.146 -9.400 1.567 1.00 0.00 C ATOM 658 CG LEU A 44 -2.118 -8.271 1.910 1.00 0.00 C ATOM 659 CD1 LEU A 44 -1.647 -7.517 3.144 1.00 0.00 C ATOM 660 CD2 LEU A 44 -2.271 -7.322 0.729 1.00 0.00 C ATOM 0 H LEU A 44 -3.152 -10.653 2.260 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.053 -10.160 -0.226 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -0.756 -9.811 2.498 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -0.300 -8.973 1.028 1.00 0.00 H new ATOM 0 HG LEU A 44 -3.092 -8.710 2.127 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.351 -6.717 3.373 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -1.589 -8.203 3.989 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.662 -7.090 2.956 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.966 -6.525 0.991 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.301 -6.891 0.481 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -2.655 -7.870 -0.131 1.00 0.00 H new ATOM 672 N ARG A 45 -0.501 -12.535 1.411 1.00 0.00 N ATOM 673 CA ARG A 45 0.494 -13.593 1.287 1.00 0.00 C ATOM 674 C ARG A 45 0.260 -14.415 0.024 1.00 0.00 C ATOM 675 O ARG A 45 1.200 -14.948 -0.565 1.00 0.00 O ATOM 676 CB ARG A 45 0.456 -14.504 2.516 1.00 0.00 C ATOM 677 CG ARG A 45 1.804 -15.116 2.862 1.00 0.00 C ATOM 678 CD ARG A 45 1.789 -15.749 4.245 1.00 0.00 C ATOM 679 NE ARG A 45 1.144 -17.059 4.241 1.00 0.00 N ATOM 680 CZ ARG A 45 0.966 -17.794 5.333 1.00 0.00 C ATOM 681 NH1 ARG A 45 1.381 -17.348 6.511 1.00 0.00 N ATOM 682 NH2 ARG A 45 0.370 -18.977 5.249 1.00 0.00 N ATOM 0 H ARG A 45 -1.067 -12.585 2.258 1.00 0.00 H new ATOM 0 HA ARG A 45 1.477 -13.127 1.219 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.096 -13.932 3.371 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -0.263 -15.304 2.342 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.065 -15.869 2.119 1.00 0.00 H new ATOM 0 HG3 ARG A 45 2.575 -14.347 2.821 1.00 0.00 H new ATOM 0 HD2 ARG A 45 2.812 -15.850 4.608 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.267 -15.090 4.939 1.00 0.00 H new ATOM 0 HE ARG A 45 0.812 -17.430 3.351 1.00 0.00 H new ATOM 0 HH11 ARG A 45 1.838 -16.439 6.580 1.00 0.00 H new ATOM 0 HH12 ARG A 45 1.243 -17.914 7.348 1.00 0.00 H new ATOM 0 HH21 ARG A 45 0.048 -19.323 4.345 1.00 0.00 H new ATOM 0 HH22 ARG A 45 0.234 -19.540 6.088 1.00 0.00 H new ATOM 696 N ALA A 46 -1.000 -14.514 -0.387 1.00 0.00 N ATOM 697 CA ALA A 46 -1.358 -15.269 -1.581 1.00 0.00 C ATOM 698 C ALA A 46 -1.381 -14.370 -2.813 1.00 0.00 C ATOM 699 O ALA A 46 -1.098 -14.818 -3.924 1.00 0.00 O ATOM 700 CB ALA A 46 -2.707 -15.946 -1.393 1.00 0.00 C ATOM 0 H ALA A 46 -1.790 -14.080 0.090 1.00 0.00 H new ATOM 0 HA ALA A 46 -0.599 -16.035 -1.737 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.961 -16.506 -2.293 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.657 -16.627 -0.543 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.471 -15.191 -1.208 1.00 0.00 H new ATOM 706 N GLN A 47 -1.722 -13.102 -2.608 1.00 0.00 N ATOM 707 CA GLN A 47 -1.784 -12.142 -3.703 1.00 0.00 C ATOM 708 C GLN A 47 -0.384 -11.727 -4.143 1.00 0.00 C ATOM 709 O GLN A 47 -0.022 -11.863 -5.312 1.00 0.00 O ATOM 710 CB GLN A 47 -2.586 -10.909 -3.284 1.00 0.00 C ATOM 711 CG GLN A 47 -4.082 -11.160 -3.187 1.00 0.00 C ATOM 712 CD GLN A 47 -4.763 -11.156 -4.541 1.00 0.00 C ATOM 713 OE1 GLN A 47 -4.799 -12.174 -5.234 1.00 0.00 O ATOM 714 NE2 GLN A 47 -5.310 -10.009 -4.926 1.00 0.00 N ATOM 0 H GLN A 47 -1.959 -12.716 -1.694 1.00 0.00 H new ATOM 0 HA GLN A 47 -2.283 -12.622 -4.545 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -2.221 -10.560 -2.318 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -2.406 -10.108 -4.001 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.255 -12.120 -2.700 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.535 -10.396 -2.555 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -5.257 -9.190 -4.320 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -5.783 -9.947 -5.827 1.00 0.00 H new ATOM 723 N THR A 48 0.402 -11.218 -3.198 1.00 0.00 N ATOM 724 CA THR A 48 1.761 -10.781 -3.488 1.00 0.00 C ATOM 725 C THR A 48 2.721 -11.965 -3.534 1.00 0.00 C ATOM 726 O THR A 48 3.881 -11.822 -3.921 1.00 0.00 O ATOM 727 CB THR A 48 2.262 -9.770 -2.440 1.00 0.00 C ATOM 728 OG1 THR A 48 2.502 -10.434 -1.194 1.00 0.00 O ATOM 729 CG2 THR A 48 1.249 -8.653 -2.238 1.00 0.00 C ATOM 0 H THR A 48 0.119 -11.099 -2.225 1.00 0.00 H new ATOM 0 HA THR A 48 1.736 -10.298 -4.465 1.00 0.00 H new ATOM 0 HB THR A 48 3.192 -9.334 -2.804 1.00 0.00 H new ATOM 0 HG1 THR A 48 1.679 -10.874 -0.894 1.00 0.00 H new ATOM 0 HG21 THR A 48 1.625 -7.951 -1.493 1.00 0.00 H new ATOM 0 HG22 THR A 48 1.090 -8.131 -3.181 1.00 0.00 H new ATOM 0 HG23 THR A 48 0.305 -9.076 -1.894 1.00 0.00 H new ATOM 737 N LYS A 49 2.230 -13.135 -3.139 1.00 0.00 N ATOM 738 CA LYS A 49 3.043 -14.345 -3.137 1.00 0.00 C ATOM 739 C LYS A 49 4.279 -14.169 -2.261 1.00 0.00 C ATOM 740 O LYS A 49 5.303 -14.817 -2.478 1.00 0.00 O ATOM 741 CB LYS A 49 3.463 -14.704 -4.564 1.00 0.00 C ATOM 742 CG LYS A 49 2.294 -14.853 -5.523 1.00 0.00 C ATOM 743 CD LYS A 49 1.664 -16.232 -5.424 1.00 0.00 C ATOM 744 CE LYS A 49 0.897 -16.587 -6.689 1.00 0.00 C ATOM 745 NZ LYS A 49 -0.459 -15.972 -6.707 1.00 0.00 N ATOM 0 H LYS A 49 1.272 -13.271 -2.816 1.00 0.00 H new ATOM 0 HA LYS A 49 2.441 -15.156 -2.727 1.00 0.00 H new ATOM 0 HB2 LYS A 49 4.135 -13.933 -4.941 1.00 0.00 H new ATOM 0 HB3 LYS A 49 4.027 -15.637 -4.544 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.544 -14.093 -5.305 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.635 -14.680 -6.544 1.00 0.00 H new ATOM 0 HD2 LYS A 49 2.441 -16.976 -5.247 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.990 -16.265 -4.568 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.459 -16.252 -7.561 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.805 -17.670 -6.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -1.163 -16.692 -6.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -0.681 -15.593 -5.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -0.481 -15.200 -7.404 1.00 0.00 H new ATOM 759 N LEU A 50 4.176 -13.289 -1.271 1.00 0.00 N ATOM 760 CA LEU A 50 5.286 -13.029 -0.361 1.00 0.00 C ATOM 761 C LEU A 50 5.057 -13.709 0.985 1.00 0.00 C ATOM 762 O LEU A 50 4.048 -14.385 1.189 1.00 0.00 O ATOM 763 CB LEU A 50 5.464 -11.523 -0.160 1.00 0.00 C ATOM 764 CG LEU A 50 6.068 -10.755 -1.336 1.00 0.00 C ATOM 765 CD1 LEU A 50 5.852 -9.260 -1.165 1.00 0.00 C ATOM 766 CD2 LEU A 50 7.550 -11.070 -1.473 1.00 0.00 C ATOM 0 H LEU A 50 3.336 -12.744 -1.078 1.00 0.00 H new ATOM 0 HA LEU A 50 6.192 -13.440 -0.806 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.490 -11.090 0.069 1.00 0.00 H new ATOM 0 HB3 LEU A 50 6.096 -11.366 0.714 1.00 0.00 H new ATOM 0 HG LEU A 50 5.564 -11.071 -2.249 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.289 -8.730 -2.012 1.00 0.00 H new ATOM 0 HD12 LEU A 50 4.784 -9.050 -1.117 1.00 0.00 H new ATOM 0 HD13 LEU A 50 6.329 -8.927 -0.243 1.00 0.00 H new ATOM 0 HD21 LEU A 50 7.964 -10.515 -2.315 1.00 0.00 H new ATOM 0 HD22 LEU A 50 8.069 -10.783 -0.559 1.00 0.00 H new ATOM 0 HD23 LEU A 50 7.681 -12.139 -1.644 1.00 0.00 H new ATOM 778 N THR A 51 6.001 -13.525 1.903 1.00 0.00 N ATOM 779 CA THR A 51 5.903 -14.120 3.230 1.00 0.00 C ATOM 780 C THR A 51 5.555 -13.070 4.279 1.00 0.00 C ATOM 781 O THR A 51 5.829 -11.884 4.098 1.00 0.00 O ATOM 782 CB THR A 51 7.216 -14.816 3.633 1.00 0.00 C ATOM 783 OG1 THR A 51 7.089 -15.384 4.941 1.00 0.00 O ATOM 784 CG2 THR A 51 8.378 -13.834 3.612 1.00 0.00 C ATOM 0 H THR A 51 6.842 -12.968 1.752 1.00 0.00 H new ATOM 0 HA THR A 51 5.106 -14.863 3.185 1.00 0.00 H new ATOM 0 HB THR A 51 7.417 -15.608 2.912 1.00 0.00 H new ATOM 0 HG1 THR A 51 7.928 -15.826 5.189 1.00 0.00 H new ATOM 0 HG21 THR A 51 9.295 -14.349 3.900 1.00 0.00 H new ATOM 0 HG22 THR A 51 8.491 -13.426 2.608 1.00 0.00 H new ATOM 0 HG23 THR A 51 8.182 -13.023 4.313 1.00 0.00 H new ATOM 792 N ARG A 52 4.951 -13.514 5.376 1.00 0.00 N ATOM 793 CA ARG A 52 4.565 -12.612 6.455 1.00 0.00 C ATOM 794 C ARG A 52 5.665 -11.590 6.728 1.00 0.00 C ATOM 795 O ARG A 52 5.394 -10.476 7.176 1.00 0.00 O ATOM 796 CB ARG A 52 4.263 -13.404 7.728 1.00 0.00 C ATOM 797 CG ARG A 52 5.440 -14.226 8.228 1.00 0.00 C ATOM 798 CD ARG A 52 5.258 -14.631 9.682 1.00 0.00 C ATOM 799 NE ARG A 52 5.287 -13.479 10.580 1.00 0.00 N ATOM 800 CZ ARG A 52 5.558 -13.565 11.877 1.00 0.00 C ATOM 801 NH1 ARG A 52 5.823 -14.743 12.426 1.00 0.00 N ATOM 802 NH2 ARG A 52 5.566 -12.472 12.629 1.00 0.00 N ATOM 0 H ARG A 52 4.718 -14.493 5.541 1.00 0.00 H new ATOM 0 HA ARG A 52 3.666 -12.079 6.145 1.00 0.00 H new ATOM 0 HB2 ARG A 52 3.955 -12.712 8.512 1.00 0.00 H new ATOM 0 HB3 ARG A 52 3.420 -14.069 7.541 1.00 0.00 H new ATOM 0 HG2 ARG A 52 5.550 -15.118 7.612 1.00 0.00 H new ATOM 0 HG3 ARG A 52 6.359 -13.650 8.122 1.00 0.00 H new ATOM 0 HD2 ARG A 52 4.309 -15.155 9.796 1.00 0.00 H new ATOM 0 HD3 ARG A 52 6.045 -15.330 9.964 1.00 0.00 H new ATOM 0 HE ARG A 52 5.088 -12.558 10.189 1.00 0.00 H new ATOM 0 HH11 ARG A 52 5.819 -15.586 11.852 1.00 0.00 H new ATOM 0 HH12 ARG A 52 6.031 -14.806 13.423 1.00 0.00 H new ATOM 0 HH21 ARG A 52 5.364 -11.564 12.211 1.00 0.00 H new ATOM 0 HH22 ARG A 52 5.774 -12.540 13.625 1.00 0.00 H new ATOM 816 N ARG A 53 6.907 -11.978 6.455 1.00 0.00 N ATOM 817 CA ARG A 53 8.047 -11.096 6.673 1.00 0.00 C ATOM 818 C ARG A 53 7.969 -9.872 5.766 1.00 0.00 C ATOM 819 O ARG A 53 7.749 -8.755 6.233 1.00 0.00 O ATOM 820 CB ARG A 53 9.356 -11.848 6.421 1.00 0.00 C ATOM 821 CG ARG A 53 9.834 -12.656 7.616 1.00 0.00 C ATOM 822 CD ARG A 53 10.973 -13.590 7.238 1.00 0.00 C ATOM 823 NE ARG A 53 12.196 -12.860 6.917 1.00 0.00 N ATOM 824 CZ ARG A 53 13.003 -12.339 7.834 1.00 0.00 C ATOM 825 NH1 ARG A 53 12.718 -12.467 9.123 1.00 0.00 N ATOM 826 NH2 ARG A 53 14.098 -11.688 7.463 1.00 0.00 N ATOM 0 H ARG A 53 7.149 -12.896 6.083 1.00 0.00 H new ATOM 0 HA ARG A 53 8.022 -10.761 7.710 1.00 0.00 H new ATOM 0 HB2 ARG A 53 9.223 -12.517 5.571 1.00 0.00 H new ATOM 0 HB3 ARG A 53 10.129 -11.131 6.145 1.00 0.00 H new ATOM 0 HG2 ARG A 53 10.163 -11.980 8.405 1.00 0.00 H new ATOM 0 HG3 ARG A 53 9.004 -13.237 8.019 1.00 0.00 H new ATOM 0 HD2 ARG A 53 11.167 -14.277 8.062 1.00 0.00 H new ATOM 0 HD3 ARG A 53 10.676 -14.195 6.381 1.00 0.00 H new ATOM 0 HE ARG A 53 12.444 -12.744 5.935 1.00 0.00 H new ATOM 0 HH11 ARG A 53 11.877 -12.967 9.412 1.00 0.00 H new ATOM 0 HH12 ARG A 53 13.340 -12.066 9.825 1.00 0.00 H new ATOM 0 HH21 ARG A 53 14.321 -11.587 6.473 1.00 0.00 H new ATOM 0 HH22 ARG A 53 14.717 -11.288 8.168 1.00 0.00 H new ATOM 840 N GLU A 54 8.152 -10.091 4.467 1.00 0.00 N ATOM 841 CA GLU A 54 8.103 -9.004 3.496 1.00 0.00 C ATOM 842 C GLU A 54 6.906 -8.095 3.756 1.00 0.00 C ATOM 843 O GLU A 54 7.061 -6.893 3.973 1.00 0.00 O ATOM 844 CB GLU A 54 8.034 -9.564 2.074 1.00 0.00 C ATOM 845 CG GLU A 54 9.373 -10.048 1.544 1.00 0.00 C ATOM 846 CD GLU A 54 10.356 -8.915 1.321 1.00 0.00 C ATOM 847 OE1 GLU A 54 10.986 -8.475 2.305 1.00 0.00 O ATOM 848 OE2 GLU A 54 10.495 -8.469 0.163 1.00 0.00 O ATOM 0 H GLU A 54 8.335 -11.010 4.064 1.00 0.00 H new ATOM 0 HA GLU A 54 9.014 -8.414 3.603 1.00 0.00 H new ATOM 0 HB2 GLU A 54 7.324 -10.391 2.052 1.00 0.00 H new ATOM 0 HB3 GLU A 54 7.646 -8.793 1.408 1.00 0.00 H new ATOM 0 HG2 GLU A 54 9.801 -10.762 2.247 1.00 0.00 H new ATOM 0 HG3 GLU A 54 9.217 -10.579 0.605 1.00 0.00 H new ATOM 855 N ILE A 55 5.712 -8.678 3.731 1.00 0.00 N ATOM 856 CA ILE A 55 4.488 -7.922 3.964 1.00 0.00 C ATOM 857 C ILE A 55 4.565 -7.140 5.271 1.00 0.00 C ATOM 858 O ILE A 55 4.630 -5.911 5.268 1.00 0.00 O ATOM 859 CB ILE A 55 3.255 -8.844 4.002 1.00 0.00 C ATOM 860 CG1 ILE A 55 3.173 -9.676 2.720 1.00 0.00 C ATOM 861 CG2 ILE A 55 1.987 -8.025 4.191 1.00 0.00 C ATOM 862 CD1 ILE A 55 2.080 -10.721 2.747 1.00 0.00 C ATOM 0 H ILE A 55 5.567 -9.672 3.552 1.00 0.00 H new ATOM 0 HA ILE A 55 4.385 -7.225 3.132 1.00 0.00 H new ATOM 0 HB ILE A 55 3.354 -9.524 4.848 1.00 0.00 H new ATOM 0 HG12 ILE A 55 3.006 -9.009 1.874 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.131 -10.168 2.554 1.00 0.00 H new ATOM 0 HG21 ILE A 55 1.124 -8.691 4.216 1.00 0.00 H new ATOM 0 HG22 ILE A 55 2.047 -7.473 5.129 1.00 0.00 H new ATOM 0 HG23 ILE A 55 1.880 -7.323 3.364 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.080 -11.272 1.807 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.256 -11.411 3.572 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.114 -10.234 2.881 1.00 0.00 H new ATOM 874 N ASP A 56 4.559 -7.862 6.386 1.00 0.00 N ATOM 875 CA ASP A 56 4.631 -7.236 7.702 1.00 0.00 C ATOM 876 C ASP A 56 5.652 -6.103 7.709 1.00 0.00 C ATOM 877 O ASP A 56 5.315 -4.952 7.982 1.00 0.00 O ATOM 878 CB ASP A 56 4.995 -8.275 8.764 1.00 0.00 C ATOM 879 CG ASP A 56 5.201 -7.655 10.132 1.00 0.00 C ATOM 880 OD1 ASP A 56 4.193 -7.361 10.809 1.00 0.00 O ATOM 881 OD2 ASP A 56 6.370 -7.466 10.528 1.00 0.00 O ATOM 0 H ASP A 56 4.505 -8.880 6.405 1.00 0.00 H new ATOM 0 HA ASP A 56 3.651 -6.819 7.934 1.00 0.00 H new ATOM 0 HB2 ASP A 56 4.204 -9.023 8.822 1.00 0.00 H new ATOM 0 HB3 ASP A 56 5.904 -8.795 8.463 1.00 0.00 H new ATOM 886 N ALA A 57 6.903 -6.439 7.410 1.00 0.00 N ATOM 887 CA ALA A 57 7.973 -5.450 7.382 1.00 0.00 C ATOM 888 C ALA A 57 7.601 -4.264 6.498 1.00 0.00 C ATOM 889 O ALA A 57 7.881 -3.114 6.838 1.00 0.00 O ATOM 890 CB ALA A 57 9.267 -6.086 6.896 1.00 0.00 C ATOM 0 H ALA A 57 7.200 -7.388 7.184 1.00 0.00 H new ATOM 0 HA ALA A 57 8.120 -5.082 8.397 1.00 0.00 H new ATOM 0 HB1 ALA A 57 10.058 -5.336 6.880 1.00 0.00 H new ATOM 0 HB2 ALA A 57 9.549 -6.896 7.568 1.00 0.00 H new ATOM 0 HB3 ALA A 57 9.123 -6.482 5.891 1.00 0.00 H new ATOM 896 N TRP A 58 6.971 -4.551 5.365 1.00 0.00 N ATOM 897 CA TRP A 58 6.561 -3.506 4.433 1.00 0.00 C ATOM 898 C TRP A 58 5.577 -2.545 5.090 1.00 0.00 C ATOM 899 O TRP A 58 5.883 -1.370 5.294 1.00 0.00 O ATOM 900 CB TRP A 58 5.932 -4.127 3.185 1.00 0.00 C ATOM 901 CG TRP A 58 5.737 -3.146 2.068 1.00 0.00 C ATOM 902 CD1 TRP A 58 6.659 -2.778 1.130 1.00 0.00 C ATOM 903 CD2 TRP A 58 4.546 -2.408 1.774 1.00 0.00 C ATOM 904 NE1 TRP A 58 6.113 -1.856 0.271 1.00 0.00 N ATOM 905 CE2 TRP A 58 4.817 -1.612 0.644 1.00 0.00 C ATOM 906 CE3 TRP A 58 3.276 -2.343 2.354 1.00 0.00 C ATOM 907 CZ2 TRP A 58 3.866 -0.762 0.086 1.00 0.00 C ATOM 908 CZ3 TRP A 58 2.333 -1.499 1.799 1.00 0.00 C ATOM 909 CH2 TRP A 58 2.631 -0.719 0.674 1.00 0.00 C ATOM 0 H TRP A 58 6.733 -5.498 5.069 1.00 0.00 H new ATOM 0 HA TRP A 58 7.448 -2.943 4.143 1.00 0.00 H new ATOM 0 HB2 TRP A 58 6.564 -4.943 2.836 1.00 0.00 H new ATOM 0 HB3 TRP A 58 4.968 -4.561 3.450 1.00 0.00 H new ATOM 0 HD1 TRP A 58 7.669 -3.156 1.072 1.00 0.00 H new ATOM 0 HE1 TRP A 58 6.594 -1.423 -0.517 1.00 0.00 H new ATOM 0 HE3 TRP A 58 3.036 -2.942 3.220 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 4.095 -0.158 -0.780 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 1.349 -1.440 2.240 1.00 0.00 H new ATOM 0 HH2 TRP A 58 1.871 -0.071 0.263 1.00 0.00 H new ATOM 920 N PHE A 59 4.393 -3.052 5.421 1.00 0.00 N ATOM 921 CA PHE A 59 3.363 -2.237 6.055 1.00 0.00 C ATOM 922 C PHE A 59 3.973 -1.306 7.099 1.00 0.00 C ATOM 923 O PHE A 59 3.648 -0.119 7.154 1.00 0.00 O ATOM 924 CB PHE A 59 2.306 -3.131 6.707 1.00 0.00 C ATOM 925 CG PHE A 59 1.225 -3.568 5.760 1.00 0.00 C ATOM 926 CD1 PHE A 59 1.538 -4.263 4.603 1.00 0.00 C ATOM 927 CD2 PHE A 59 -0.105 -3.285 6.028 1.00 0.00 C ATOM 928 CE1 PHE A 59 0.545 -4.666 3.731 1.00 0.00 C ATOM 929 CE2 PHE A 59 -1.102 -3.686 5.159 1.00 0.00 C ATOM 930 CZ PHE A 59 -0.777 -4.378 4.010 1.00 0.00 C ATOM 0 H PHE A 59 4.124 -4.023 5.261 1.00 0.00 H new ATOM 0 HA PHE A 59 2.889 -1.629 5.284 1.00 0.00 H new ATOM 0 HB2 PHE A 59 2.793 -4.013 7.122 1.00 0.00 H new ATOM 0 HB3 PHE A 59 1.853 -2.595 7.541 1.00 0.00 H new ATOM 0 HD1 PHE A 59 2.570 -4.492 4.380 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -0.365 -2.745 6.926 1.00 0.00 H new ATOM 0 HE1 PHE A 59 0.802 -5.206 2.832 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -2.135 -3.458 5.379 1.00 0.00 H new ATOM 0 HZ PHE A 59 -1.555 -4.694 3.330 1.00 0.00 H new ATOM 940 N THR A 60 4.858 -1.852 7.926 1.00 0.00 N ATOM 941 CA THR A 60 5.512 -1.073 8.969 1.00 0.00 C ATOM 942 C THR A 60 6.211 0.149 8.386 1.00 0.00 C ATOM 943 O THR A 60 5.784 1.283 8.604 1.00 0.00 O ATOM 944 CB THR A 60 6.541 -1.920 9.741 1.00 0.00 C ATOM 945 OG1 THR A 60 5.868 -2.856 10.589 1.00 0.00 O ATOM 946 CG2 THR A 60 7.452 -1.034 10.578 1.00 0.00 C ATOM 0 H THR A 60 5.139 -2.832 7.894 1.00 0.00 H new ATOM 0 HA THR A 60 4.731 -0.748 9.657 1.00 0.00 H new ATOM 0 HB THR A 60 7.151 -2.460 9.017 1.00 0.00 H new ATOM 0 HG1 THR A 60 6.529 -3.392 11.075 1.00 0.00 H new ATOM 0 HG21 THR A 60 8.170 -1.654 11.114 1.00 0.00 H new ATOM 0 HG22 THR A 60 7.985 -0.342 9.926 1.00 0.00 H new ATOM 0 HG23 THR A 60 6.854 -0.470 11.294 1.00 0.00 H new ATOM 954 N GLU A 61 7.288 -0.089 7.643 1.00 0.00 N ATOM 955 CA GLU A 61 8.045 0.995 7.028 1.00 0.00 C ATOM 956 C GLU A 61 7.110 2.036 6.419 1.00 0.00 C ATOM 957 O GLU A 61 7.262 3.235 6.652 1.00 0.00 O ATOM 958 CB GLU A 61 8.984 0.444 5.952 1.00 0.00 C ATOM 959 CG GLU A 61 8.401 0.500 4.550 1.00 0.00 C ATOM 960 CD GLU A 61 9.379 0.027 3.493 1.00 0.00 C ATOM 961 OE1 GLU A 61 10.518 0.539 3.466 1.00 0.00 O ATOM 962 OE2 GLU A 61 9.005 -0.855 2.691 1.00 0.00 O ATOM 0 H GLU A 61 7.655 -1.021 7.453 1.00 0.00 H new ATOM 0 HA GLU A 61 8.638 1.477 7.806 1.00 0.00 H new ATOM 0 HB2 GLU A 61 9.916 1.008 5.972 1.00 0.00 H new ATOM 0 HB3 GLU A 61 9.232 -0.590 6.193 1.00 0.00 H new ATOM 0 HG2 GLU A 61 7.502 -0.115 4.509 1.00 0.00 H new ATOM 0 HG3 GLU A 61 8.097 1.523 4.327 1.00 0.00 H new ATOM 969 N LYS A 62 6.143 1.568 5.638 1.00 0.00 N ATOM 970 CA LYS A 62 5.182 2.456 4.995 1.00 0.00 C ATOM 971 C LYS A 62 4.687 3.520 5.970 1.00 0.00 C ATOM 972 O LYS A 62 4.455 4.667 5.588 1.00 0.00 O ATOM 973 CB LYS A 62 3.996 1.653 4.456 1.00 0.00 C ATOM 974 CG LYS A 62 3.355 2.268 3.223 1.00 0.00 C ATOM 975 CD LYS A 62 4.219 2.072 1.989 1.00 0.00 C ATOM 976 CE LYS A 62 3.481 2.475 0.722 1.00 0.00 C ATOM 977 NZ LYS A 62 4.416 2.724 -0.410 1.00 0.00 N ATOM 0 H LYS A 62 6.004 0.578 5.435 1.00 0.00 H new ATOM 0 HA LYS A 62 5.684 2.954 4.165 1.00 0.00 H new ATOM 0 HB2 LYS A 62 4.330 0.644 4.216 1.00 0.00 H new ATOM 0 HB3 LYS A 62 3.244 1.562 5.239 1.00 0.00 H new ATOM 0 HG2 LYS A 62 2.376 1.818 3.058 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.192 3.333 3.389 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.130 2.663 2.084 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.522 1.027 1.918 1.00 0.00 H new ATOM 0 HE2 LYS A 62 2.778 1.689 0.446 1.00 0.00 H new ATOM 0 HE3 LYS A 62 2.895 3.374 0.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 3.874 2.996 -1.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.071 3.491 -0.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.957 1.859 -0.610 1.00 0.00 H new ATOM 991 N LYS A 63 4.528 3.132 7.231 1.00 0.00 N ATOM 992 CA LYS A 63 4.064 4.053 8.262 1.00 0.00 C ATOM 993 C LYS A 63 4.977 5.270 8.356 1.00 0.00 C ATOM 994 O LYS A 63 4.509 6.404 8.461 1.00 0.00 O ATOM 995 CB LYS A 63 4.000 3.344 9.617 1.00 0.00 C ATOM 996 CG LYS A 63 3.010 2.192 9.655 1.00 0.00 C ATOM 997 CD LYS A 63 3.183 1.349 10.907 1.00 0.00 C ATOM 998 CE LYS A 63 2.057 0.338 11.058 1.00 0.00 C ATOM 999 NZ LYS A 63 2.366 -0.685 12.095 1.00 0.00 N ATOM 0 H LYS A 63 4.714 2.186 7.564 1.00 0.00 H new ATOM 0 HA LYS A 63 3.065 4.391 7.988 1.00 0.00 H new ATOM 0 HB2 LYS A 63 4.992 2.968 9.868 1.00 0.00 H new ATOM 0 HB3 LYS A 63 3.730 4.069 10.385 1.00 0.00 H new ATOM 0 HG2 LYS A 63 1.993 2.583 9.616 1.00 0.00 H new ATOM 0 HG3 LYS A 63 3.144 1.566 8.773 1.00 0.00 H new ATOM 0 HD2 LYS A 63 4.139 0.827 10.866 1.00 0.00 H new ATOM 0 HD3 LYS A 63 3.211 1.998 11.783 1.00 0.00 H new ATOM 0 HE2 LYS A 63 1.136 0.857 11.323 1.00 0.00 H new ATOM 0 HE3 LYS A 63 1.881 -0.155 10.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 1.574 -1.356 12.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 3.231 -1.198 11.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 2.509 -0.217 13.013 1.00 0.00 H new