USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=10 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= -3.18! C(o=-3.2!,f=-3.4!) USER MOD Single : A 27 GLN : amide:sc= -2.19! C(o=-2.2!,f=-2!) USER MOD Single : A 29 SER OG : rot -6:sc= -1.54 USER MOD Single : A 32 ASN : amide:sc= -0.0334 K(o=-0.033,f=-1.7!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.00139 USER MOD Single : A 42 ASN : amide:sc= 0.171 X(o=0.17,f=-0.048) USER MOD Single : A 47 GLN : amide:sc= -1.8! C(o=-1.8!,f=-4.3!) USER MOD Single : A 48 THR OG1 : rot -59:sc= -0.134 USER MOD Single : A 49 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.00733) USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.485 USER MOD Single : A 60 THR OG1 : rot 74:sc= 0.139 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ -138:sc= -0.394 (180deg=-2.61!) USER MOD ----------------------------------------------------------------- ATOM 258 N THR A 19 7.247 -6.069 -7.439 1.00 0.00 N ATOM 259 CA THR A 19 6.661 -5.872 -8.759 1.00 0.00 C ATOM 260 C THR A 19 5.401 -5.017 -8.678 1.00 0.00 C ATOM 261 O THR A 19 4.641 -5.105 -7.714 1.00 0.00 O ATOM 262 CB THR A 19 6.315 -7.215 -9.427 1.00 0.00 C ATOM 263 OG1 THR A 19 5.870 -6.994 -10.770 1.00 0.00 O ATOM 264 CG2 THR A 19 5.236 -7.947 -8.643 1.00 0.00 C ATOM 0 HA THR A 19 7.408 -5.357 -9.363 1.00 0.00 H new ATOM 0 HB THR A 19 7.214 -7.832 -9.440 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.654 -7.853 -11.188 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.008 -8.893 -9.134 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.590 -8.140 -7.630 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.336 -7.333 -8.602 1.00 0.00 H new ATOM 272 N ALA A 20 5.185 -4.192 -9.698 1.00 0.00 N ATOM 273 CA ALA A 20 4.015 -3.325 -9.743 1.00 0.00 C ATOM 274 C ALA A 20 2.757 -4.077 -9.324 1.00 0.00 C ATOM 275 O ALA A 20 1.875 -3.516 -8.675 1.00 0.00 O ATOM 276 CB ALA A 20 3.844 -2.742 -11.139 1.00 0.00 C ATOM 0 H ALA A 20 5.805 -4.106 -10.503 1.00 0.00 H new ATOM 0 HA ALA A 20 4.170 -2.510 -9.037 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.966 -2.096 -11.159 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.728 -2.161 -11.401 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.715 -3.551 -11.858 1.00 0.00 H new ATOM 282 N GLU A 21 2.681 -5.350 -9.700 1.00 0.00 N ATOM 283 CA GLU A 21 1.529 -6.178 -9.363 1.00 0.00 C ATOM 284 C GLU A 21 1.429 -6.385 -7.855 1.00 0.00 C ATOM 285 O GLU A 21 0.359 -6.231 -7.267 1.00 0.00 O ATOM 286 CB GLU A 21 1.622 -7.532 -10.070 1.00 0.00 C ATOM 287 CG GLU A 21 0.296 -8.270 -10.149 1.00 0.00 C ATOM 288 CD GLU A 21 0.408 -9.593 -10.880 1.00 0.00 C ATOM 289 OE1 GLU A 21 0.391 -9.586 -12.129 1.00 0.00 O ATOM 290 OE2 GLU A 21 0.512 -10.638 -10.203 1.00 0.00 O ATOM 0 H GLU A 21 3.403 -5.830 -10.238 1.00 0.00 H new ATOM 0 HA GLU A 21 0.631 -5.660 -9.701 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.004 -7.380 -11.079 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.345 -8.157 -9.546 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.078 -8.447 -9.140 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.436 -7.641 -10.655 1.00 0.00 H new ATOM 297 N GLN A 22 2.553 -6.734 -7.236 1.00 0.00 N ATOM 298 CA GLN A 22 2.592 -6.963 -5.796 1.00 0.00 C ATOM 299 C GLN A 22 2.302 -5.675 -5.032 1.00 0.00 C ATOM 300 O GLN A 22 1.454 -5.649 -4.139 1.00 0.00 O ATOM 301 CB GLN A 22 3.956 -7.518 -5.384 1.00 0.00 C ATOM 302 CG GLN A 22 4.195 -8.947 -5.844 1.00 0.00 C ATOM 303 CD GLN A 22 5.635 -9.386 -5.661 1.00 0.00 C ATOM 304 OE1 GLN A 22 6.256 -9.917 -6.582 1.00 0.00 O ATOM 305 NE2 GLN A 22 6.174 -9.166 -4.468 1.00 0.00 N ATOM 0 H GLN A 22 3.448 -6.864 -7.709 1.00 0.00 H new ATOM 0 HA GLN A 22 1.821 -7.692 -5.548 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.738 -6.878 -5.793 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.044 -7.475 -4.298 1.00 0.00 H new ATOM 0 HG2 GLN A 22 3.541 -9.618 -5.287 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.923 -9.036 -6.896 1.00 0.00 H new ATOM 0 HE21 GLN A 22 5.623 -8.723 -3.733 1.00 0.00 H new ATOM 0 HE22 GLN A 22 7.140 -9.440 -4.286 1.00 0.00 H new ATOM 314 N LEU A 23 3.010 -4.609 -5.389 1.00 0.00 N ATOM 315 CA LEU A 23 2.829 -3.317 -4.736 1.00 0.00 C ATOM 316 C LEU A 23 1.382 -2.848 -4.849 1.00 0.00 C ATOM 317 O LEU A 23 0.728 -2.574 -3.843 1.00 0.00 O ATOM 318 CB LEU A 23 3.764 -2.276 -5.354 1.00 0.00 C ATOM 319 CG LEU A 23 5.178 -2.216 -4.774 1.00 0.00 C ATOM 320 CD1 LEU A 23 6.006 -1.164 -5.494 1.00 0.00 C ATOM 321 CD2 LEU A 23 5.130 -1.929 -3.280 1.00 0.00 C ATOM 0 H LEU A 23 3.714 -4.614 -6.127 1.00 0.00 H new ATOM 0 HA LEU A 23 3.072 -3.434 -3.680 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.839 -2.474 -6.423 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.305 -1.293 -5.243 1.00 0.00 H new ATOM 0 HG LEU A 23 5.652 -3.186 -4.922 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.009 -1.136 -5.068 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.069 -1.413 -6.553 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.535 -0.188 -5.378 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.145 -1.890 -2.884 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.637 -0.972 -3.109 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.574 -2.719 -2.775 1.00 0.00 H new ATOM 333 N ARG A 24 0.888 -2.760 -6.080 1.00 0.00 N ATOM 334 CA ARG A 24 -0.482 -2.325 -6.324 1.00 0.00 C ATOM 335 C ARG A 24 -1.436 -2.937 -5.303 1.00 0.00 C ATOM 336 O ARG A 24 -2.481 -2.364 -4.993 1.00 0.00 O ATOM 337 CB ARG A 24 -0.917 -2.710 -7.739 1.00 0.00 C ATOM 338 CG ARG A 24 -2.383 -2.428 -8.024 1.00 0.00 C ATOM 339 CD ARG A 24 -2.636 -2.242 -9.512 1.00 0.00 C ATOM 340 NE ARG A 24 -3.835 -1.449 -9.768 1.00 0.00 N ATOM 341 CZ ARG A 24 -4.236 -1.095 -10.984 1.00 0.00 C ATOM 342 NH1 ARG A 24 -3.537 -1.461 -12.049 1.00 0.00 N ATOM 343 NH2 ARG A 24 -5.339 -0.373 -11.136 1.00 0.00 N ATOM 0 H ARG A 24 1.416 -2.984 -6.923 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.516 -1.240 -6.223 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.305 -2.166 -8.459 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.723 -3.772 -7.893 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.992 -3.251 -7.650 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.693 -1.532 -7.486 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.775 -1.754 -9.968 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.738 -3.218 -9.987 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.395 -1.151 -8.970 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.689 -2.016 -11.936 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -3.847 -1.188 -12.981 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -5.880 -0.089 -10.319 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -5.646 -0.102 -12.070 1.00 0.00 H new ATOM 357 N VAL A 25 -1.070 -4.105 -4.783 1.00 0.00 N ATOM 358 CA VAL A 25 -1.894 -4.794 -3.797 1.00 0.00 C ATOM 359 C VAL A 25 -1.600 -4.290 -2.388 1.00 0.00 C ATOM 360 O VAL A 25 -2.465 -3.705 -1.734 1.00 0.00 O ATOM 361 CB VAL A 25 -1.668 -6.317 -3.843 1.00 0.00 C ATOM 362 CG1 VAL A 25 -2.459 -7.008 -2.743 1.00 0.00 C ATOM 363 CG2 VAL A 25 -2.044 -6.869 -5.210 1.00 0.00 C ATOM 0 H VAL A 25 -0.209 -4.593 -5.028 1.00 0.00 H new ATOM 0 HA VAL A 25 -2.933 -4.581 -4.047 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.610 -6.516 -3.675 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.287 -8.083 -2.791 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.136 -6.632 -1.772 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.522 -6.804 -2.876 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.878 -7.946 -5.226 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -3.095 -6.661 -5.410 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.428 -6.396 -5.975 1.00 0.00 H new ATOM 373 N LEU A 26 -0.376 -4.520 -1.926 1.00 0.00 N ATOM 374 CA LEU A 26 0.033 -4.089 -0.594 1.00 0.00 C ATOM 375 C LEU A 26 -0.367 -2.638 -0.345 1.00 0.00 C ATOM 376 O LEU A 26 -0.882 -2.302 0.721 1.00 0.00 O ATOM 377 CB LEU A 26 1.544 -4.250 -0.426 1.00 0.00 C ATOM 378 CG LEU A 26 2.084 -5.677 -0.537 1.00 0.00 C ATOM 379 CD1 LEU A 26 3.504 -5.670 -1.082 1.00 0.00 C ATOM 380 CD2 LEU A 26 2.034 -6.372 0.816 1.00 0.00 C ATOM 0 H LEU A 26 0.351 -5.003 -2.454 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.476 -4.717 0.137 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.040 -3.636 -1.177 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.826 -3.851 0.549 1.00 0.00 H new ATOM 0 HG LEU A 26 1.453 -6.231 -1.232 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.871 -6.694 -1.154 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.512 -5.211 -2.071 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.148 -5.100 -0.412 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.422 -7.386 0.719 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.641 -5.818 1.532 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.003 -6.410 1.168 1.00 0.00 H new ATOM 392 N GLN A 27 -0.127 -1.786 -1.335 1.00 0.00 N ATOM 393 CA GLN A 27 -0.463 -0.371 -1.223 1.00 0.00 C ATOM 394 C GLN A 27 -1.971 -0.178 -1.102 1.00 0.00 C ATOM 395 O GLN A 27 -2.439 0.689 -0.364 1.00 0.00 O ATOM 396 CB GLN A 27 0.066 0.398 -2.435 1.00 0.00 C ATOM 397 CG GLN A 27 0.428 1.842 -2.128 1.00 0.00 C ATOM 398 CD GLN A 27 -0.752 2.783 -2.268 1.00 0.00 C ATOM 399 OE1 GLN A 27 -1.670 2.534 -3.050 1.00 0.00 O ATOM 400 NE2 GLN A 27 -0.736 3.872 -1.508 1.00 0.00 N ATOM 0 H GLN A 27 0.299 -2.050 -2.224 1.00 0.00 H new ATOM 0 HA GLN A 27 0.008 0.018 -0.321 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.946 -0.114 -2.824 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.687 0.380 -3.223 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.820 1.906 -1.113 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.225 2.163 -2.799 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.045 4.040 -0.873 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.504 4.541 -1.559 1.00 0.00 H new ATOM 409 N ALA A 28 -2.727 -0.991 -1.833 1.00 0.00 N ATOM 410 CA ALA A 28 -4.183 -0.911 -1.806 1.00 0.00 C ATOM 411 C ALA A 28 -4.737 -1.438 -0.487 1.00 0.00 C ATOM 412 O ALA A 28 -5.877 -1.149 -0.122 1.00 0.00 O ATOM 413 CB ALA A 28 -4.775 -1.682 -2.976 1.00 0.00 C ATOM 0 H ALA A 28 -2.356 -1.712 -2.451 1.00 0.00 H new ATOM 0 HA ALA A 28 -4.467 0.138 -1.896 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -5.862 -1.614 -2.944 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.413 -1.257 -3.912 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.475 -2.728 -2.912 1.00 0.00 H new ATOM 419 N SER A 29 -3.924 -2.213 0.224 1.00 0.00 N ATOM 420 CA SER A 29 -4.336 -2.784 1.501 1.00 0.00 C ATOM 421 C SER A 29 -3.855 -1.920 2.663 1.00 0.00 C ATOM 422 O SER A 29 -4.659 -1.352 3.403 1.00 0.00 O ATOM 423 CB SER A 29 -3.790 -4.205 1.648 1.00 0.00 C ATOM 424 OG SER A 29 -4.514 -4.932 2.626 1.00 0.00 O ATOM 0 H SER A 29 -2.977 -2.460 -0.063 1.00 0.00 H new ATOM 0 HA SER A 29 -5.425 -2.817 1.522 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.848 -4.721 0.690 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.737 -4.166 1.925 1.00 0.00 H new ATOM 0 HG SER A 29 -5.155 -4.337 3.068 1.00 0.00 H new ATOM 430 N PHE A 30 -2.539 -1.825 2.816 1.00 0.00 N ATOM 431 CA PHE A 30 -1.949 -1.031 3.888 1.00 0.00 C ATOM 432 C PHE A 30 -2.727 0.265 4.097 1.00 0.00 C ATOM 433 O PHE A 30 -2.896 0.726 5.226 1.00 0.00 O ATOM 434 CB PHE A 30 -0.486 -0.716 3.572 1.00 0.00 C ATOM 435 CG PHE A 30 0.076 0.408 4.395 1.00 0.00 C ATOM 436 CD1 PHE A 30 0.563 0.175 5.671 1.00 0.00 C ATOM 437 CD2 PHE A 30 0.118 1.699 3.892 1.00 0.00 C ATOM 438 CE1 PHE A 30 1.080 1.208 6.430 1.00 0.00 C ATOM 439 CE2 PHE A 30 0.634 2.736 4.646 1.00 0.00 C ATOM 440 CZ PHE A 30 1.117 2.489 5.916 1.00 0.00 C ATOM 0 H PHE A 30 -1.860 -2.288 2.211 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.997 -1.615 4.807 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.114 -1.611 3.736 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.397 -0.462 2.516 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.538 -0.825 6.077 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.257 1.897 2.899 1.00 0.00 H new ATOM 0 HE1 PHE A 30 1.455 1.013 7.424 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.659 3.738 4.243 1.00 0.00 H new ATOM 0 HZ PHE A 30 1.523 3.297 6.506 1.00 0.00 H new ATOM 450 N LEU A 31 -3.198 0.847 3.000 1.00 0.00 N ATOM 451 CA LEU A 31 -3.958 2.091 3.060 1.00 0.00 C ATOM 452 C LEU A 31 -5.190 1.934 3.946 1.00 0.00 C ATOM 453 O LEU A 31 -5.361 2.661 4.923 1.00 0.00 O ATOM 454 CB LEU A 31 -4.378 2.524 1.655 1.00 0.00 C ATOM 455 CG LEU A 31 -3.358 3.355 0.875 1.00 0.00 C ATOM 456 CD1 LEU A 31 -3.793 3.513 -0.573 1.00 0.00 C ATOM 457 CD2 LEU A 31 -3.167 4.716 1.529 1.00 0.00 C ATOM 0 H LEU A 31 -3.067 0.478 2.058 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.317 2.859 3.493 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.608 1.630 1.075 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.301 3.099 1.734 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.403 2.830 0.890 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.055 4.107 -1.112 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.877 2.530 -1.037 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.760 4.015 -0.610 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.438 5.294 0.961 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -4.118 5.248 1.546 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.808 4.582 2.549 1.00 0.00 H new ATOM 469 N ASN A 32 -6.045 0.977 3.597 1.00 0.00 N ATOM 470 CA ASN A 32 -7.261 0.723 4.361 1.00 0.00 C ATOM 471 C ASN A 32 -6.936 0.454 5.827 1.00 0.00 C ATOM 472 O ASN A 32 -7.561 1.017 6.725 1.00 0.00 O ATOM 473 CB ASN A 32 -8.020 -0.466 3.769 1.00 0.00 C ATOM 474 CG ASN A 32 -9.495 -0.445 4.125 1.00 0.00 C ATOM 475 OD1 ASN A 32 -9.976 0.488 4.767 1.00 0.00 O ATOM 476 ND2 ASN A 32 -10.218 -1.477 3.707 1.00 0.00 N ATOM 0 H ASN A 32 -5.918 0.365 2.791 1.00 0.00 H new ATOM 0 HA ASN A 32 -7.889 1.612 4.304 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.911 -0.460 2.685 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -7.575 -1.394 4.129 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -11.216 -1.519 3.916 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -9.776 -2.228 3.177 1.00 0.00 H new ATOM 483 N SER A 33 -5.953 -0.409 6.061 1.00 0.00 N ATOM 484 CA SER A 33 -5.546 -0.755 7.418 1.00 0.00 C ATOM 485 C SER A 33 -4.029 -0.681 7.566 1.00 0.00 C ATOM 486 O SER A 33 -3.320 -1.651 7.297 1.00 0.00 O ATOM 487 CB SER A 33 -6.037 -2.159 7.778 1.00 0.00 C ATOM 488 OG SER A 33 -7.349 -2.119 8.311 1.00 0.00 O ATOM 0 H SER A 33 -5.423 -0.882 5.329 1.00 0.00 H new ATOM 0 HA SER A 33 -5.996 -0.034 8.101 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.021 -2.792 6.891 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.360 -2.610 8.504 1.00 0.00 H new ATOM 0 HG SER A 33 -7.640 -3.028 8.531 1.00 0.00 H new ATOM 494 N SER A 34 -3.539 0.477 7.996 1.00 0.00 N ATOM 495 CA SER A 34 -2.106 0.681 8.177 1.00 0.00 C ATOM 496 C SER A 34 -1.481 -0.494 8.923 1.00 0.00 C ATOM 497 O SER A 34 -0.379 -0.936 8.596 1.00 0.00 O ATOM 498 CB SER A 34 -1.847 1.981 8.940 1.00 0.00 C ATOM 499 OG SER A 34 -2.611 2.033 10.133 1.00 0.00 O ATOM 0 H SER A 34 -4.113 1.288 8.226 1.00 0.00 H new ATOM 0 HA SER A 34 -1.646 0.749 7.191 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.787 2.061 9.180 1.00 0.00 H new ATOM 0 HB3 SER A 34 -2.096 2.833 8.308 1.00 0.00 H new ATOM 0 HG SER A 34 -2.426 2.873 10.603 1.00 0.00 H new ATOM 505 N VAL A 35 -2.192 -0.995 9.928 1.00 0.00 N ATOM 506 CA VAL A 35 -1.708 -2.119 10.721 1.00 0.00 C ATOM 507 C VAL A 35 -2.157 -3.447 10.122 1.00 0.00 C ATOM 508 O VAL A 35 -3.347 -3.666 9.891 1.00 0.00 O ATOM 509 CB VAL A 35 -2.201 -2.032 12.177 1.00 0.00 C ATOM 510 CG1 VAL A 35 -1.718 -0.745 12.829 1.00 0.00 C ATOM 511 CG2 VAL A 35 -3.718 -2.130 12.232 1.00 0.00 C ATOM 0 H VAL A 35 -3.105 -0.640 10.212 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.619 -2.069 10.711 1.00 0.00 H new ATOM 0 HB VAL A 35 -1.785 -2.871 12.734 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -2.076 -0.701 13.857 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.628 -0.721 12.823 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -2.103 0.111 12.274 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -4.049 -2.067 13.268 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -4.156 -1.312 11.660 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -4.037 -3.082 11.807 1.00 0.00 H new ATOM 521 N LEU A 36 -1.198 -4.332 9.873 1.00 0.00 N ATOM 522 CA LEU A 36 -1.494 -5.641 9.302 1.00 0.00 C ATOM 523 C LEU A 36 -2.039 -6.589 10.365 1.00 0.00 C ATOM 524 O LEU A 36 -1.587 -6.581 11.511 1.00 0.00 O ATOM 525 CB LEU A 36 -0.237 -6.238 8.666 1.00 0.00 C ATOM 526 CG LEU A 36 -0.469 -7.267 7.558 1.00 0.00 C ATOM 527 CD1 LEU A 36 -1.159 -6.621 6.366 1.00 0.00 C ATOM 528 CD2 LEU A 36 0.848 -7.901 7.136 1.00 0.00 C ATOM 0 H LEU A 36 -0.209 -4.167 10.058 1.00 0.00 H new ATOM 0 HA LEU A 36 -2.256 -5.510 8.534 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.362 -5.423 8.258 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.356 -6.707 9.451 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.119 -8.051 7.946 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.316 -7.368 5.588 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.121 -6.215 6.679 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.535 -5.817 5.976 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.664 -8.630 6.347 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.522 -7.128 6.766 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.303 -8.399 7.992 1.00 0.00 H new ATOM 540 N THR A 37 -3.012 -7.408 9.978 1.00 0.00 N ATOM 541 CA THR A 37 -3.618 -8.363 10.897 1.00 0.00 C ATOM 542 C THR A 37 -3.399 -9.796 10.425 1.00 0.00 C ATOM 543 O THR A 37 -3.159 -10.040 9.242 1.00 0.00 O ATOM 544 CB THR A 37 -5.130 -8.111 11.053 1.00 0.00 C ATOM 545 OG1 THR A 37 -5.762 -8.114 9.768 1.00 0.00 O ATOM 546 CG2 THR A 37 -5.388 -6.783 11.749 1.00 0.00 C ATOM 0 H THR A 37 -3.397 -7.429 9.034 1.00 0.00 H new ATOM 0 HA THR A 37 -3.132 -8.224 11.863 1.00 0.00 H new ATOM 0 HB THR A 37 -5.549 -8.910 11.665 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.723 -7.955 9.876 1.00 0.00 H new ATOM 0 HG21 THR A 37 -6.462 -6.627 11.848 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.931 -6.796 12.738 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.956 -5.974 11.160 1.00 0.00 H new ATOM 554 N ASP A 38 -3.483 -10.740 11.356 1.00 0.00 N ATOM 555 CA ASP A 38 -3.296 -12.150 11.034 1.00 0.00 C ATOM 556 C ASP A 38 -4.132 -12.546 9.820 1.00 0.00 C ATOM 557 O ASP A 38 -3.724 -13.391 9.024 1.00 0.00 O ATOM 558 CB ASP A 38 -3.669 -13.023 12.233 1.00 0.00 C ATOM 559 CG ASP A 38 -5.040 -12.689 12.787 1.00 0.00 C ATOM 560 OD1 ASP A 38 -5.170 -11.646 13.463 1.00 0.00 O ATOM 561 OD2 ASP A 38 -5.984 -13.469 12.545 1.00 0.00 O ATOM 0 H ASP A 38 -3.679 -10.554 12.340 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.244 -12.306 10.795 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -3.646 -14.072 11.937 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -2.923 -12.897 13.017 1.00 0.00 H new ATOM 566 N GLU A 39 -5.302 -11.930 9.688 1.00 0.00 N ATOM 567 CA GLU A 39 -6.196 -12.221 8.573 1.00 0.00 C ATOM 568 C GLU A 39 -5.695 -11.565 7.289 1.00 0.00 C ATOM 569 O GLU A 39 -5.253 -12.245 6.364 1.00 0.00 O ATOM 570 CB GLU A 39 -7.613 -11.737 8.886 1.00 0.00 C ATOM 571 CG GLU A 39 -8.491 -11.587 7.655 1.00 0.00 C ATOM 572 CD GLU A 39 -9.960 -11.811 7.955 1.00 0.00 C ATOM 573 OE1 GLU A 39 -10.635 -10.845 8.369 1.00 0.00 O ATOM 574 OE2 GLU A 39 -10.435 -12.952 7.777 1.00 0.00 O ATOM 0 H GLU A 39 -5.653 -11.227 10.338 1.00 0.00 H new ATOM 0 HA GLU A 39 -6.213 -13.301 8.427 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -8.084 -12.439 9.574 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -7.555 -10.777 9.400 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -8.357 -10.589 7.238 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -8.167 -12.297 6.894 1.00 0.00 H new ATOM 581 N GLU A 40 -5.768 -10.238 7.242 1.00 0.00 N ATOM 582 CA GLU A 40 -5.323 -9.490 6.072 1.00 0.00 C ATOM 583 C GLU A 40 -3.968 -9.996 5.586 1.00 0.00 C ATOM 584 O GLU A 40 -3.711 -10.059 4.383 1.00 0.00 O ATOM 585 CB GLU A 40 -5.237 -7.997 6.396 1.00 0.00 C ATOM 586 CG GLU A 40 -4.672 -7.160 5.260 1.00 0.00 C ATOM 587 CD GLU A 40 -5.744 -6.675 4.304 1.00 0.00 C ATOM 588 OE1 GLU A 40 -6.147 -7.459 3.419 1.00 0.00 O ATOM 589 OE2 GLU A 40 -6.180 -5.513 4.439 1.00 0.00 O ATOM 0 H GLU A 40 -6.131 -9.660 8.000 1.00 0.00 H new ATOM 0 HA GLU A 40 -6.053 -9.640 5.277 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.232 -7.630 6.646 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.615 -7.861 7.281 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.144 -6.301 5.674 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -3.939 -7.749 4.709 1.00 0.00 H new ATOM 596 N LEU A 41 -3.104 -10.354 6.529 1.00 0.00 N ATOM 597 CA LEU A 41 -1.774 -10.854 6.199 1.00 0.00 C ATOM 598 C LEU A 41 -1.859 -12.034 5.236 1.00 0.00 C ATOM 599 O LEU A 41 -1.232 -12.031 4.178 1.00 0.00 O ATOM 600 CB LEU A 41 -1.034 -11.271 7.471 1.00 0.00 C ATOM 601 CG LEU A 41 0.489 -11.361 7.363 1.00 0.00 C ATOM 602 CD1 LEU A 41 1.111 -11.560 8.736 1.00 0.00 C ATOM 603 CD2 LEU A 41 0.891 -12.490 6.424 1.00 0.00 C ATOM 0 H LEU A 41 -3.301 -10.307 7.529 1.00 0.00 H new ATOM 0 HA LEU A 41 -1.222 -10.051 5.712 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.281 -10.561 8.260 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.414 -12.243 7.786 1.00 0.00 H new ATOM 0 HG LEU A 41 0.861 -10.423 6.951 1.00 0.00 H new ATOM 0 HD11 LEU A 41 2.195 -11.622 8.639 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.852 -10.719 9.378 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.733 -12.483 9.176 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.978 -12.540 6.359 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.507 -13.436 6.807 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.476 -12.304 5.433 1.00 0.00 H new ATOM 615 N ASN A 42 -2.641 -13.041 5.611 1.00 0.00 N ATOM 616 CA ASN A 42 -2.810 -14.227 4.779 1.00 0.00 C ATOM 617 C ASN A 42 -3.206 -13.843 3.357 1.00 0.00 C ATOM 618 O ASN A 42 -2.470 -14.103 2.405 1.00 0.00 O ATOM 619 CB ASN A 42 -3.869 -15.152 5.383 1.00 0.00 C ATOM 620 CG ASN A 42 -3.277 -16.147 6.363 1.00 0.00 C ATOM 621 OD1 ASN A 42 -2.550 -17.061 5.973 1.00 0.00 O ATOM 622 ND2 ASN A 42 -3.586 -15.972 7.643 1.00 0.00 N ATOM 0 H ASN A 42 -3.167 -13.060 6.485 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.856 -14.753 4.742 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -4.625 -14.552 5.890 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -4.375 -15.692 4.583 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -3.217 -16.609 8.349 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -4.193 -15.200 7.920 1.00 0.00 H new ATOM 629 N ARG A 43 -4.373 -13.222 3.221 1.00 0.00 N ATOM 630 CA ARG A 43 -4.868 -12.802 1.915 1.00 0.00 C ATOM 631 C ARG A 43 -3.732 -12.261 1.052 1.00 0.00 C ATOM 632 O ARG A 43 -3.515 -12.723 -0.069 1.00 0.00 O ATOM 633 CB ARG A 43 -5.953 -11.736 2.076 1.00 0.00 C ATOM 634 CG ARG A 43 -7.354 -12.310 2.219 1.00 0.00 C ATOM 635 CD ARG A 43 -8.366 -11.229 2.565 1.00 0.00 C ATOM 636 NE ARG A 43 -9.706 -11.562 2.090 1.00 0.00 N ATOM 637 CZ ARG A 43 -10.134 -11.307 0.859 1.00 0.00 C ATOM 638 NH1 ARG A 43 -9.330 -10.721 -0.018 1.00 0.00 N ATOM 639 NH2 ARG A 43 -11.367 -11.640 0.501 1.00 0.00 N ATOM 0 H ARG A 43 -4.994 -12.998 3.999 1.00 0.00 H new ATOM 0 HA ARG A 43 -5.295 -13.673 1.419 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.727 -11.129 2.953 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -5.928 -11.071 1.213 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -7.645 -12.798 1.289 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -7.357 -13.075 2.995 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -8.389 -11.087 3.645 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -8.050 -10.283 2.126 1.00 0.00 H new ATOM 0 HE ARG A 43 -10.349 -12.015 2.739 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -8.380 -10.465 0.252 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -9.661 -10.526 -0.963 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -11.988 -12.093 1.172 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -11.694 -11.443 -0.445 1.00 0.00 H new ATOM 653 N LEU A 44 -3.010 -11.279 1.581 1.00 0.00 N ATOM 654 CA LEU A 44 -1.896 -10.674 0.859 1.00 0.00 C ATOM 655 C LEU A 44 -0.813 -11.706 0.565 1.00 0.00 C ATOM 656 O LEU A 44 -0.177 -11.670 -0.488 1.00 0.00 O ATOM 657 CB LEU A 44 -1.308 -9.516 1.668 1.00 0.00 C ATOM 658 CG LEU A 44 -2.262 -8.363 1.981 1.00 0.00 C ATOM 659 CD1 LEU A 44 -1.562 -7.301 2.814 1.00 0.00 C ATOM 660 CD2 LEU A 44 -2.809 -7.759 0.695 1.00 0.00 C ATOM 0 H LEU A 44 -3.176 -10.885 2.507 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.274 -10.292 -0.089 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -0.929 -9.913 2.610 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -0.453 -9.116 1.123 1.00 0.00 H new ATOM 0 HG LEU A 44 -3.098 -8.756 2.559 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.257 -6.489 3.027 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -1.220 -7.740 3.751 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.706 -6.911 2.262 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -3.486 -6.940 0.937 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.984 -7.381 0.091 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.349 -8.523 0.135 1.00 0.00 H new ATOM 672 N ARG A 45 -0.609 -12.626 1.503 1.00 0.00 N ATOM 673 CA ARG A 45 0.397 -13.669 1.344 1.00 0.00 C ATOM 674 C ARG A 45 0.170 -14.450 0.053 1.00 0.00 C ATOM 675 O ARG A 45 1.109 -14.997 -0.526 1.00 0.00 O ATOM 676 CB ARG A 45 0.369 -14.621 2.541 1.00 0.00 C ATOM 677 CG ARG A 45 1.717 -15.250 2.851 1.00 0.00 C ATOM 678 CD ARG A 45 1.673 -16.054 4.141 1.00 0.00 C ATOM 679 NE ARG A 45 1.040 -17.357 3.952 1.00 0.00 N ATOM 680 CZ ARG A 45 0.463 -18.042 4.932 1.00 0.00 C ATOM 681 NH1 ARG A 45 0.438 -17.552 6.163 1.00 0.00 N ATOM 682 NH2 ARG A 45 -0.093 -19.221 4.681 1.00 0.00 N ATOM 0 H ARG A 45 -1.127 -12.670 2.381 1.00 0.00 H new ATOM 0 HA ARG A 45 1.375 -13.191 1.292 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.021 -14.077 3.419 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -0.356 -15.412 2.348 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.015 -15.898 2.027 1.00 0.00 H new ATOM 0 HG3 ARG A 45 2.474 -14.470 2.933 1.00 0.00 H new ATOM 0 HD2 ARG A 45 2.687 -16.194 4.516 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.128 -15.493 4.900 1.00 0.00 H new ATOM 0 HE ARG A 45 1.041 -17.763 3.016 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.863 -16.646 6.360 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.006 -18.081 6.914 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -0.077 -19.601 3.735 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -0.536 -19.747 5.434 1.00 0.00 H new ATOM 696 N ALA A 46 -1.081 -14.499 -0.391 1.00 0.00 N ATOM 697 CA ALA A 46 -1.431 -15.212 -1.614 1.00 0.00 C ATOM 698 C ALA A 46 -1.493 -14.261 -2.805 1.00 0.00 C ATOM 699 O ALA A 46 -1.194 -14.648 -3.934 1.00 0.00 O ATOM 700 CB ALA A 46 -2.759 -15.934 -1.442 1.00 0.00 C ATOM 0 H ALA A 46 -1.870 -14.053 0.078 1.00 0.00 H new ATOM 0 HA ALA A 46 -0.653 -15.949 -1.812 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.008 -16.462 -2.363 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.681 -16.649 -0.623 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.541 -15.209 -1.217 1.00 0.00 H new ATOM 706 N GLN A 47 -1.883 -13.018 -2.544 1.00 0.00 N ATOM 707 CA GLN A 47 -1.985 -12.014 -3.596 1.00 0.00 C ATOM 708 C GLN A 47 -0.602 -11.567 -4.059 1.00 0.00 C ATOM 709 O GLN A 47 -0.274 -11.653 -5.243 1.00 0.00 O ATOM 710 CB GLN A 47 -2.785 -10.807 -3.102 1.00 0.00 C ATOM 711 CG GLN A 47 -4.259 -11.104 -2.879 1.00 0.00 C ATOM 712 CD GLN A 47 -4.989 -9.960 -2.203 1.00 0.00 C ATOM 713 OE1 GLN A 47 -4.703 -9.617 -1.055 1.00 0.00 O ATOM 714 NE2 GLN A 47 -5.939 -9.362 -2.912 1.00 0.00 N ATOM 0 H GLN A 47 -2.133 -12.682 -1.614 1.00 0.00 H new ATOM 0 HA GLN A 47 -2.504 -12.463 -4.443 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -2.350 -10.450 -2.169 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -2.691 -9.998 -3.827 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.732 -11.316 -3.838 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.357 -12.003 -2.270 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -6.143 -9.678 -3.860 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -6.464 -8.586 -2.509 1.00 0.00 H new ATOM 723 N THR A 48 0.206 -11.090 -3.117 1.00 0.00 N ATOM 724 CA THR A 48 1.553 -10.628 -3.429 1.00 0.00 C ATOM 725 C THR A 48 2.511 -11.802 -3.594 1.00 0.00 C ATOM 726 O THR A 48 3.643 -11.633 -4.050 1.00 0.00 O ATOM 727 CB THR A 48 2.092 -9.690 -2.333 1.00 0.00 C ATOM 728 OG1 THR A 48 2.439 -10.446 -1.167 1.00 0.00 O ATOM 729 CG2 THR A 48 1.060 -8.633 -1.969 1.00 0.00 C ATOM 0 H THR A 48 -0.049 -11.014 -2.132 1.00 0.00 H new ATOM 0 HA THR A 48 1.490 -10.079 -4.368 1.00 0.00 H new ATOM 0 HB THR A 48 2.980 -9.190 -2.719 1.00 0.00 H new ATOM 0 HG1 THR A 48 1.648 -10.924 -0.840 1.00 0.00 H new ATOM 0 HG21 THR A 48 1.464 -7.982 -1.193 1.00 0.00 H new ATOM 0 HG22 THR A 48 0.820 -8.040 -2.851 1.00 0.00 H new ATOM 0 HG23 THR A 48 0.156 -9.119 -1.601 1.00 0.00 H new ATOM 737 N LYS A 49 2.053 -12.991 -3.221 1.00 0.00 N ATOM 738 CA LYS A 49 2.869 -14.195 -3.330 1.00 0.00 C ATOM 739 C LYS A 49 4.185 -14.029 -2.577 1.00 0.00 C ATOM 740 O LYS A 49 5.183 -14.675 -2.902 1.00 0.00 O ATOM 741 CB LYS A 49 3.146 -14.517 -4.800 1.00 0.00 C ATOM 742 CG LYS A 49 1.892 -14.583 -5.655 1.00 0.00 C ATOM 743 CD LYS A 49 1.040 -15.791 -5.304 1.00 0.00 C ATOM 744 CE LYS A 49 1.511 -17.037 -6.038 1.00 0.00 C ATOM 745 NZ LYS A 49 1.062 -17.047 -7.458 1.00 0.00 N ATOM 0 H LYS A 49 1.120 -13.148 -2.840 1.00 0.00 H new ATOM 0 HA LYS A 49 2.316 -15.021 -2.882 1.00 0.00 H new ATOM 0 HB2 LYS A 49 3.815 -13.760 -5.209 1.00 0.00 H new ATOM 0 HB3 LYS A 49 3.669 -15.472 -4.862 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.308 -13.673 -5.517 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.170 -14.627 -6.708 1.00 0.00 H new ATOM 0 HD2 LYS A 49 1.078 -15.965 -4.229 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -0.001 -15.590 -5.557 1.00 0.00 H new ATOM 0 HE2 LYS A 49 2.599 -17.091 -6.001 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.130 -17.923 -5.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 1.330 -17.949 -7.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 0.029 -16.936 -7.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 1.514 -16.263 -7.970 1.00 0.00 H new ATOM 759 N LEU A 50 4.181 -13.162 -1.571 1.00 0.00 N ATOM 760 CA LEU A 50 5.375 -12.913 -0.771 1.00 0.00 C ATOM 761 C LEU A 50 5.283 -13.617 0.579 1.00 0.00 C ATOM 762 O LEU A 50 4.322 -14.337 0.852 1.00 0.00 O ATOM 763 CB LEU A 50 5.570 -11.410 -0.564 1.00 0.00 C ATOM 764 CG LEU A 50 6.416 -10.691 -1.614 1.00 0.00 C ATOM 765 CD1 LEU A 50 6.524 -9.209 -1.290 1.00 0.00 C ATOM 766 CD2 LEU A 50 7.799 -11.320 -1.707 1.00 0.00 C ATOM 0 H LEU A 50 3.364 -12.620 -1.290 1.00 0.00 H new ATOM 0 HA LEU A 50 6.234 -13.313 -1.310 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.588 -10.938 -0.532 1.00 0.00 H new ATOM 0 HB3 LEU A 50 6.030 -11.255 0.412 1.00 0.00 H new ATOM 0 HG LEU A 50 5.925 -10.796 -2.581 1.00 0.00 H new ATOM 0 HD11 LEU A 50 7.130 -8.714 -2.049 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.528 -8.766 -1.275 1.00 0.00 H new ATOM 0 HD13 LEU A 50 6.991 -9.083 -0.313 1.00 0.00 H new ATOM 0 HD21 LEU A 50 8.388 -10.795 -2.460 1.00 0.00 H new ATOM 0 HD22 LEU A 50 8.298 -11.247 -0.741 1.00 0.00 H new ATOM 0 HD23 LEU A 50 7.704 -12.369 -1.988 1.00 0.00 H new ATOM 778 N THR A 51 6.288 -13.402 1.422 1.00 0.00 N ATOM 779 CA THR A 51 6.321 -14.015 2.744 1.00 0.00 C ATOM 780 C THR A 51 5.631 -13.131 3.777 1.00 0.00 C ATOM 781 O THR A 51 5.534 -11.916 3.602 1.00 0.00 O ATOM 782 CB THR A 51 7.766 -14.287 3.202 1.00 0.00 C ATOM 783 OG1 THR A 51 8.571 -13.119 3.005 1.00 0.00 O ATOM 784 CG2 THR A 51 8.365 -15.457 2.436 1.00 0.00 C ATOM 0 H THR A 51 7.090 -12.808 1.213 1.00 0.00 H new ATOM 0 HA THR A 51 5.788 -14.963 2.666 1.00 0.00 H new ATOM 0 HB THR A 51 7.746 -14.539 4.262 1.00 0.00 H new ATOM 0 HG1 THR A 51 9.488 -13.300 3.300 1.00 0.00 H new ATOM 0 HG21 THR A 51 9.386 -15.630 2.776 1.00 0.00 H new ATOM 0 HG22 THR A 51 7.767 -16.351 2.612 1.00 0.00 H new ATOM 0 HG23 THR A 51 8.372 -15.229 1.370 1.00 0.00 H new ATOM 792 N ARG A 52 5.153 -13.748 4.853 1.00 0.00 N ATOM 793 CA ARG A 52 4.471 -13.016 5.913 1.00 0.00 C ATOM 794 C ARG A 52 5.381 -11.943 6.505 1.00 0.00 C ATOM 795 O ARG A 52 4.933 -10.840 6.819 1.00 0.00 O ATOM 796 CB ARG A 52 4.016 -13.976 7.013 1.00 0.00 C ATOM 797 CG ARG A 52 5.130 -14.859 7.551 1.00 0.00 C ATOM 798 CD ARG A 52 4.598 -16.201 8.028 1.00 0.00 C ATOM 799 NE ARG A 52 3.944 -16.943 6.953 1.00 0.00 N ATOM 800 CZ ARG A 52 3.462 -18.172 7.097 1.00 0.00 C ATOM 801 NH1 ARG A 52 3.558 -18.794 8.264 1.00 0.00 N ATOM 802 NH2 ARG A 52 2.881 -18.782 6.072 1.00 0.00 N ATOM 0 H ARG A 52 5.226 -14.753 5.013 1.00 0.00 H new ATOM 0 HA ARG A 52 3.597 -12.529 5.480 1.00 0.00 H new ATOM 0 HB2 ARG A 52 3.593 -13.399 7.835 1.00 0.00 H new ATOM 0 HB3 ARG A 52 3.218 -14.609 6.624 1.00 0.00 H new ATOM 0 HG2 ARG A 52 5.877 -15.018 6.773 1.00 0.00 H new ATOM 0 HG3 ARG A 52 5.632 -14.352 8.375 1.00 0.00 H new ATOM 0 HD2 ARG A 52 5.419 -16.794 8.431 1.00 0.00 H new ATOM 0 HD3 ARG A 52 3.890 -16.042 8.842 1.00 0.00 H new ATOM 0 HE ARG A 52 3.853 -16.493 6.042 1.00 0.00 H new ATOM 0 HH11 ARG A 52 4.003 -18.329 9.055 1.00 0.00 H new ATOM 0 HH12 ARG A 52 3.187 -19.738 8.371 1.00 0.00 H new ATOM 0 HH21 ARG A 52 2.804 -18.307 5.173 1.00 0.00 H new ATOM 0 HH22 ARG A 52 2.511 -19.726 6.183 1.00 0.00 H new ATOM 816 N ARG A 53 6.659 -12.274 6.653 1.00 0.00 N ATOM 817 CA ARG A 53 7.631 -11.339 7.208 1.00 0.00 C ATOM 818 C ARG A 53 7.810 -10.133 6.291 1.00 0.00 C ATOM 819 O ARG A 53 7.847 -8.992 6.751 1.00 0.00 O ATOM 820 CB ARG A 53 8.976 -12.036 7.421 1.00 0.00 C ATOM 821 CG ARG A 53 9.110 -12.699 8.782 1.00 0.00 C ATOM 822 CD ARG A 53 10.533 -13.172 9.034 1.00 0.00 C ATOM 823 NE ARG A 53 10.960 -14.168 8.055 1.00 0.00 N ATOM 824 CZ ARG A 53 10.696 -15.466 8.164 1.00 0.00 C ATOM 825 NH1 ARG A 53 10.009 -15.921 9.203 1.00 0.00 N ATOM 826 NH2 ARG A 53 11.118 -16.311 7.232 1.00 0.00 N ATOM 0 H ARG A 53 7.046 -13.182 6.397 1.00 0.00 H new ATOM 0 HA ARG A 53 7.254 -10.990 8.169 1.00 0.00 H new ATOM 0 HB2 ARG A 53 9.112 -12.789 6.645 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.777 -11.306 7.301 1.00 0.00 H new ATOM 0 HG2 ARG A 53 8.816 -11.996 9.561 1.00 0.00 H new ATOM 0 HG3 ARG A 53 8.427 -13.547 8.844 1.00 0.00 H new ATOM 0 HD2 ARG A 53 11.210 -12.318 9.001 1.00 0.00 H new ATOM 0 HD3 ARG A 53 10.602 -13.596 10.036 1.00 0.00 H new ATOM 0 HE ARG A 53 11.490 -13.850 7.243 1.00 0.00 H new ATOM 0 HH11 ARG A 53 9.682 -15.274 9.921 1.00 0.00 H new ATOM 0 HH12 ARG A 53 9.808 -16.918 9.284 1.00 0.00 H new ATOM 0 HH21 ARG A 53 11.646 -15.965 6.431 1.00 0.00 H new ATOM 0 HH22 ARG A 53 10.915 -17.307 7.317 1.00 0.00 H new ATOM 840 N GLU A 54 7.921 -10.394 4.993 1.00 0.00 N ATOM 841 CA GLU A 54 8.098 -9.329 4.012 1.00 0.00 C ATOM 842 C GLU A 54 6.929 -8.350 4.056 1.00 0.00 C ATOM 843 O GLU A 54 7.119 -7.149 4.252 1.00 0.00 O ATOM 844 CB GLU A 54 8.232 -9.918 2.606 1.00 0.00 C ATOM 845 CG GLU A 54 9.663 -10.253 2.221 1.00 0.00 C ATOM 846 CD GLU A 54 9.889 -10.212 0.722 1.00 0.00 C ATOM 847 OE1 GLU A 54 9.375 -9.278 0.071 1.00 0.00 O ATOM 848 OE2 GLU A 54 10.577 -11.113 0.200 1.00 0.00 O ATOM 0 H GLU A 54 7.892 -11.333 4.596 1.00 0.00 H new ATOM 0 HA GLU A 54 9.012 -8.789 4.260 1.00 0.00 H new ATOM 0 HB2 GLU A 54 7.626 -10.822 2.540 1.00 0.00 H new ATOM 0 HB3 GLU A 54 7.827 -9.209 1.884 1.00 0.00 H new ATOM 0 HG2 GLU A 54 10.340 -9.550 2.706 1.00 0.00 H new ATOM 0 HG3 GLU A 54 9.913 -11.246 2.595 1.00 0.00 H new ATOM 855 N ILE A 55 5.721 -8.871 3.872 1.00 0.00 N ATOM 856 CA ILE A 55 4.521 -8.043 3.891 1.00 0.00 C ATOM 857 C ILE A 55 4.477 -7.169 5.139 1.00 0.00 C ATOM 858 O ILE A 55 4.481 -5.941 5.050 1.00 0.00 O ATOM 859 CB ILE A 55 3.244 -8.902 3.833 1.00 0.00 C ATOM 860 CG1 ILE A 55 3.234 -9.756 2.564 1.00 0.00 C ATOM 861 CG2 ILE A 55 2.008 -8.017 3.893 1.00 0.00 C ATOM 862 CD1 ILE A 55 2.241 -10.896 2.610 1.00 0.00 C ATOM 0 H ILE A 55 5.547 -9.863 3.708 1.00 0.00 H new ATOM 0 HA ILE A 55 4.561 -7.407 3.007 1.00 0.00 H new ATOM 0 HB ILE A 55 3.232 -9.568 4.696 1.00 0.00 H new ATOM 0 HG12 ILE A 55 3.005 -9.120 1.709 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.233 -10.161 2.401 1.00 0.00 H new ATOM 0 HG21 ILE A 55 1.113 -8.638 3.851 1.00 0.00 H new ATOM 0 HG22 ILE A 55 2.012 -7.449 4.823 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.012 -7.329 3.048 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.289 -11.458 1.677 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.482 -11.555 3.444 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.235 -10.497 2.742 1.00 0.00 H new ATOM 874 N ASP A 56 4.435 -7.810 6.302 1.00 0.00 N ATOM 875 CA ASP A 56 4.393 -7.091 7.570 1.00 0.00 C ATOM 876 C ASP A 56 5.459 -6.000 7.613 1.00 0.00 C ATOM 877 O ASP A 56 5.155 -4.829 7.837 1.00 0.00 O ATOM 878 CB ASP A 56 4.590 -8.059 8.737 1.00 0.00 C ATOM 879 CG ASP A 56 3.936 -7.568 10.014 1.00 0.00 C ATOM 880 OD1 ASP A 56 2.689 -7.584 10.086 1.00 0.00 O ATOM 881 OD2 ASP A 56 4.671 -7.169 10.941 1.00 0.00 O ATOM 0 H ASP A 56 4.429 -8.826 6.393 1.00 0.00 H new ATOM 0 HA ASP A 56 3.414 -6.621 7.659 1.00 0.00 H new ATOM 0 HB2 ASP A 56 4.177 -9.032 8.472 1.00 0.00 H new ATOM 0 HB3 ASP A 56 5.657 -8.202 8.910 1.00 0.00 H new ATOM 886 N ALA A 57 6.710 -6.394 7.396 1.00 0.00 N ATOM 887 CA ALA A 57 7.821 -5.450 7.409 1.00 0.00 C ATOM 888 C ALA A 57 7.520 -4.237 6.536 1.00 0.00 C ATOM 889 O ALA A 57 7.802 -3.101 6.917 1.00 0.00 O ATOM 890 CB ALA A 57 9.098 -6.134 6.945 1.00 0.00 C ATOM 0 H ALA A 57 6.979 -7.360 7.209 1.00 0.00 H new ATOM 0 HA ALA A 57 7.960 -5.102 8.433 1.00 0.00 H new ATOM 0 HB1 ALA A 57 9.920 -5.418 6.959 1.00 0.00 H new ATOM 0 HB2 ALA A 57 9.329 -6.965 7.612 1.00 0.00 H new ATOM 0 HB3 ALA A 57 8.962 -6.510 5.931 1.00 0.00 H new ATOM 896 N TRP A 58 6.947 -4.485 5.363 1.00 0.00 N ATOM 897 CA TRP A 58 6.610 -3.412 4.436 1.00 0.00 C ATOM 898 C TRP A 58 5.603 -2.450 5.058 1.00 0.00 C ATOM 899 O TRP A 58 5.858 -1.250 5.160 1.00 0.00 O ATOM 900 CB TRP A 58 6.044 -3.991 3.138 1.00 0.00 C ATOM 901 CG TRP A 58 5.837 -2.961 2.068 1.00 0.00 C ATOM 902 CD1 TRP A 58 6.765 -2.510 1.174 1.00 0.00 C ATOM 903 CD2 TRP A 58 4.625 -2.253 1.784 1.00 0.00 C ATOM 904 NE1 TRP A 58 6.204 -1.564 0.351 1.00 0.00 N ATOM 905 CE2 TRP A 58 4.892 -1.389 0.703 1.00 0.00 C ATOM 906 CE3 TRP A 58 3.341 -2.266 2.335 1.00 0.00 C ATOM 907 CZ2 TRP A 58 3.921 -0.548 0.167 1.00 0.00 C ATOM 908 CZ3 TRP A 58 2.379 -1.430 1.801 1.00 0.00 C ATOM 909 CH2 TRP A 58 2.672 -0.581 0.726 1.00 0.00 C ATOM 0 H TRP A 58 6.707 -5.419 5.032 1.00 0.00 H new ATOM 0 HA TRP A 58 7.523 -2.859 4.213 1.00 0.00 H new ATOM 0 HB2 TRP A 58 6.721 -4.760 2.766 1.00 0.00 H new ATOM 0 HB3 TRP A 58 5.093 -4.480 3.351 1.00 0.00 H new ATOM 0 HD1 TRP A 58 7.790 -2.847 1.122 1.00 0.00 H new ATOM 0 HE1 TRP A 58 6.687 -1.072 -0.401 1.00 0.00 H new ATOM 0 HE3 TRP A 58 3.105 -2.918 3.163 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 4.145 0.108 -0.661 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 1.384 -1.431 2.220 1.00 0.00 H new ATOM 0 HH2 TRP A 58 1.898 0.060 0.331 1.00 0.00 H new ATOM 920 N PHE A 59 4.460 -2.985 5.474 1.00 0.00 N ATOM 921 CA PHE A 59 3.415 -2.174 6.087 1.00 0.00 C ATOM 922 C PHE A 59 4.003 -1.223 7.126 1.00 0.00 C ATOM 923 O PHE A 59 3.616 -0.056 7.207 1.00 0.00 O ATOM 924 CB PHE A 59 2.360 -3.070 6.739 1.00 0.00 C ATOM 925 CG PHE A 59 1.297 -3.535 5.785 1.00 0.00 C ATOM 926 CD1 PHE A 59 1.636 -4.216 4.627 1.00 0.00 C ATOM 927 CD2 PHE A 59 -0.042 -3.293 6.047 1.00 0.00 C ATOM 928 CE1 PHE A 59 0.660 -4.645 3.747 1.00 0.00 C ATOM 929 CE2 PHE A 59 -1.023 -3.719 5.171 1.00 0.00 C ATOM 930 CZ PHE A 59 -0.671 -4.397 4.021 1.00 0.00 C ATOM 0 H PHE A 59 4.234 -3.977 5.398 1.00 0.00 H new ATOM 0 HA PHE A 59 2.944 -1.581 5.303 1.00 0.00 H new ATOM 0 HB2 PHE A 59 2.852 -3.940 7.174 1.00 0.00 H new ATOM 0 HB3 PHE A 59 1.889 -2.527 7.558 1.00 0.00 H new ATOM 0 HD1 PHE A 59 2.675 -4.414 4.409 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -0.323 -2.765 6.946 1.00 0.00 H new ATOM 0 HE1 PHE A 59 0.938 -5.173 2.847 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -2.063 -3.522 5.386 1.00 0.00 H new ATOM 0 HZ PHE A 59 -1.436 -4.733 3.336 1.00 0.00 H new ATOM 940 N THR A 60 4.940 -1.731 7.920 1.00 0.00 N ATOM 941 CA THR A 60 5.581 -0.929 8.955 1.00 0.00 C ATOM 942 C THR A 60 6.278 0.286 8.356 1.00 0.00 C ATOM 943 O THR A 60 5.840 1.420 8.546 1.00 0.00 O ATOM 944 CB THR A 60 6.608 -1.757 9.751 1.00 0.00 C ATOM 945 OG1 THR A 60 6.004 -2.968 10.219 1.00 0.00 O ATOM 946 CG2 THR A 60 7.145 -0.962 10.932 1.00 0.00 C ATOM 0 H THR A 60 5.272 -2.694 7.866 1.00 0.00 H new ATOM 0 HA THR A 60 4.793 -0.595 9.630 1.00 0.00 H new ATOM 0 HB THR A 60 7.439 -1.999 9.088 1.00 0.00 H new ATOM 0 HG1 THR A 60 5.896 -3.590 9.470 1.00 0.00 H new ATOM 0 HG21 THR A 60 7.868 -1.567 11.479 1.00 0.00 H new ATOM 0 HG22 THR A 60 7.630 -0.055 10.570 1.00 0.00 H new ATOM 0 HG23 THR A 60 6.322 -0.693 11.594 1.00 0.00 H new ATOM 954 N GLU A 61 7.366 0.041 7.632 1.00 0.00 N ATOM 955 CA GLU A 61 8.124 1.118 7.005 1.00 0.00 C ATOM 956 C GLU A 61 7.189 2.169 6.414 1.00 0.00 C ATOM 957 O GLU A 61 7.334 3.363 6.676 1.00 0.00 O ATOM 958 CB GLU A 61 9.037 0.559 5.912 1.00 0.00 C ATOM 959 CG GLU A 61 8.426 0.612 4.522 1.00 0.00 C ATOM 960 CD GLU A 61 9.406 0.211 3.438 1.00 0.00 C ATOM 961 OE1 GLU A 61 10.574 0.647 3.501 1.00 0.00 O ATOM 962 OE2 GLU A 61 9.005 -0.541 2.525 1.00 0.00 O ATOM 0 H GLU A 61 7.742 -0.892 7.465 1.00 0.00 H new ATOM 0 HA GLU A 61 8.736 1.592 7.772 1.00 0.00 H new ATOM 0 HB2 GLU A 61 9.972 1.119 5.910 1.00 0.00 H new ATOM 0 HB3 GLU A 61 9.285 -0.475 6.151 1.00 0.00 H new ATOM 0 HG2 GLU A 61 7.559 -0.048 4.485 1.00 0.00 H new ATOM 0 HG3 GLU A 61 8.066 1.622 4.326 1.00 0.00 H new ATOM 969 N LYS A 62 6.229 1.716 5.615 1.00 0.00 N ATOM 970 CA LYS A 62 5.268 2.615 4.986 1.00 0.00 C ATOM 971 C LYS A 62 4.838 3.714 5.953 1.00 0.00 C ATOM 972 O LYS A 62 4.946 4.901 5.647 1.00 0.00 O ATOM 973 CB LYS A 62 4.043 1.832 4.509 1.00 0.00 C ATOM 974 CG LYS A 62 3.355 2.454 3.306 1.00 0.00 C ATOM 975 CD LYS A 62 4.206 2.334 2.053 1.00 0.00 C ATOM 976 CE LYS A 62 3.406 2.663 0.802 1.00 0.00 C ATOM 977 NZ LYS A 62 4.272 3.194 -0.287 1.00 0.00 N ATOM 0 H LYS A 62 6.096 0.731 5.387 1.00 0.00 H new ATOM 0 HA LYS A 62 5.751 3.080 4.127 1.00 0.00 H new ATOM 0 HB2 LYS A 62 4.347 0.816 4.258 1.00 0.00 H new ATOM 0 HB3 LYS A 62 3.328 1.758 5.328 1.00 0.00 H new ATOM 0 HG2 LYS A 62 2.394 1.966 3.143 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.148 3.505 3.507 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.061 3.006 2.127 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.602 1.322 1.977 1.00 0.00 H new ATOM 0 HE2 LYS A 62 2.893 1.767 0.453 1.00 0.00 H new ATOM 0 HE3 LYS A 62 2.637 3.397 1.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 3.689 3.406 -1.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 4.743 4.063 0.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.990 2.484 -0.537 1.00 0.00 H new ATOM 991 N LYS A 63 4.351 3.310 7.121 1.00 0.00 N ATOM 992 CA LYS A 63 3.907 4.259 8.135 1.00 0.00 C ATOM 993 C LYS A 63 4.829 5.473 8.185 1.00 0.00 C ATOM 994 O LYS A 63 4.376 6.615 8.098 1.00 0.00 O ATOM 995 CB LYS A 63 3.858 3.586 9.508 1.00 0.00 C ATOM 996 CG LYS A 63 2.758 2.546 9.637 1.00 0.00 C ATOM 997 CD LYS A 63 2.811 1.842 10.982 1.00 0.00 C ATOM 998 CE LYS A 63 1.661 0.859 11.143 1.00 0.00 C ATOM 999 NZ LYS A 63 1.696 0.176 12.465 1.00 0.00 N ATOM 0 H LYS A 63 4.254 2.331 7.389 1.00 0.00 H new ATOM 0 HA LYS A 63 2.906 4.596 7.867 1.00 0.00 H new ATOM 0 HB2 LYS A 63 4.819 3.112 9.705 1.00 0.00 H new ATOM 0 HB3 LYS A 63 3.716 4.350 10.273 1.00 0.00 H new ATOM 0 HG2 LYS A 63 1.787 3.025 9.514 1.00 0.00 H new ATOM 0 HG3 LYS A 63 2.855 1.812 8.837 1.00 0.00 H new ATOM 0 HD2 LYS A 63 3.759 1.313 11.080 1.00 0.00 H new ATOM 0 HD3 LYS A 63 2.774 2.581 11.782 1.00 0.00 H new ATOM 0 HE2 LYS A 63 0.714 1.387 11.032 1.00 0.00 H new ATOM 0 HE3 LYS A 63 1.706 0.114 10.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 1.475 -0.833 12.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 2.644 0.274 12.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 0.993 0.609 13.098 1.00 0.00 H new