USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=11 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 :FLIP amide:sc= -4.31! C(o=-5.5!,f=-4.3!) USER MOD Single : A 27 GLN :FLIP amide:sc= 0 F(o=-0.73,f=0) USER MOD Single : A 29 SER OG : rot -90:sc= -1.1 USER MOD Single : A 32 ASN : amide:sc= -0.0111 K(o=-0.011,f=-1.6!) USER MOD Single : A 33 SER OG : rot 40:sc= 0.302 USER MOD Single : A 34 SER OG : rot 180:sc= -0.0458 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.237 USER MOD Single : A 42 ASN : amide:sc=-0.00872 X(o=-0.0087,f=-0.14) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 THR OG1 : rot -63:sc= 1.21 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0.00202 USER MOD Single : A 60 THR OG1 : rot 72:sc= 0.234 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ -152:sc= 0.216 (180deg=-0.176) USER MOD ----------------------------------------------------------------- ATOM 258 N THR A 19 7.592 -5.875 -7.006 1.00 0.00 N ATOM 259 CA THR A 19 7.072 -5.667 -8.351 1.00 0.00 C ATOM 260 C THR A 19 5.759 -4.893 -8.319 1.00 0.00 C ATOM 261 O THR A 19 5.031 -4.928 -7.328 1.00 0.00 O ATOM 262 CB THR A 19 6.849 -7.006 -9.080 1.00 0.00 C ATOM 263 OG1 THR A 19 6.615 -6.772 -10.473 1.00 0.00 O ATOM 264 CG2 THR A 19 5.669 -7.757 -8.482 1.00 0.00 C ATOM 0 HA THR A 19 7.819 -5.087 -8.893 1.00 0.00 H new ATOM 0 HB THR A 19 7.746 -7.614 -8.960 1.00 0.00 H new ATOM 0 HG1 THR A 19 6.476 -7.628 -10.930 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.531 -8.699 -9.013 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.862 -7.959 -7.428 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.767 -7.152 -8.576 1.00 0.00 H new ATOM 272 N ALA A 20 5.461 -4.197 -9.412 1.00 0.00 N ATOM 273 CA ALA A 20 4.234 -3.417 -9.509 1.00 0.00 C ATOM 274 C ALA A 20 3.057 -4.165 -8.891 1.00 0.00 C ATOM 275 O ALA A 20 2.503 -3.740 -7.878 1.00 0.00 O ATOM 276 CB ALA A 20 3.940 -3.076 -10.963 1.00 0.00 C ATOM 0 H ALA A 20 6.053 -4.158 -10.242 1.00 0.00 H new ATOM 0 HA ALA A 20 4.376 -2.492 -8.951 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.021 -2.493 -11.021 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.765 -2.494 -11.374 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.823 -3.996 -11.536 1.00 0.00 H new ATOM 282 N GLU A 21 2.681 -5.281 -9.508 1.00 0.00 N ATOM 283 CA GLU A 21 1.569 -6.087 -9.018 1.00 0.00 C ATOM 284 C GLU A 21 1.598 -6.185 -7.495 1.00 0.00 C ATOM 285 O GLU A 21 0.641 -5.807 -6.821 1.00 0.00 O ATOM 286 CB GLU A 21 1.616 -7.488 -9.631 1.00 0.00 C ATOM 287 CG GLU A 21 0.246 -8.119 -9.813 1.00 0.00 C ATOM 288 CD GLU A 21 -0.482 -7.592 -11.035 1.00 0.00 C ATOM 289 OE1 GLU A 21 -1.102 -6.513 -10.937 1.00 0.00 O ATOM 290 OE2 GLU A 21 -0.431 -8.260 -12.089 1.00 0.00 O ATOM 0 H GLU A 21 3.130 -5.647 -10.348 1.00 0.00 H new ATOM 0 HA GLU A 21 0.641 -5.599 -9.316 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.114 -7.435 -10.599 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.222 -8.133 -8.995 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.357 -9.200 -9.899 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.358 -7.930 -8.925 1.00 0.00 H new ATOM 297 N GLN A 22 2.703 -6.696 -6.962 1.00 0.00 N ATOM 298 CA GLN A 22 2.856 -6.845 -5.520 1.00 0.00 C ATOM 299 C GLN A 22 2.454 -5.565 -4.794 1.00 0.00 C ATOM 300 O GLN A 22 1.595 -5.583 -3.912 1.00 0.00 O ATOM 301 CB GLN A 22 4.301 -7.208 -5.174 1.00 0.00 C ATOM 302 CG GLN A 22 4.650 -8.660 -5.463 1.00 0.00 C ATOM 303 CD GLN A 22 5.984 -9.069 -4.871 1.00 0.00 C ATOM 304 OE1 GLN A 22 6.178 -10.370 -4.691 1.00 0.00 O flip ATOM 305 NE2 GLN A 22 6.831 -8.225 -4.578 1.00 0.00 N flip ATOM 0 H GLN A 22 3.505 -7.014 -7.507 1.00 0.00 H new ATOM 0 HA GLN A 22 2.198 -7.649 -5.192 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.974 -6.562 -5.738 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.475 -7.005 -4.117 1.00 0.00 H new ATOM 0 HG2 GLN A 22 3.867 -9.304 -5.063 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.672 -8.817 -6.541 1.00 0.00 H new ATOM 0 HE21 GLN A 22 6.640 -7.235 -4.733 1.00 0.00 H new ATOM 0 HE22 GLN A 22 7.724 -8.516 -4.180 1.00 0.00 H new ATOM 314 N LEU A 23 3.080 -4.456 -5.171 1.00 0.00 N ATOM 315 CA LEU A 23 2.787 -3.166 -4.556 1.00 0.00 C ATOM 316 C LEU A 23 1.309 -2.817 -4.699 1.00 0.00 C ATOM 317 O LEU A 23 0.598 -2.666 -3.706 1.00 0.00 O ATOM 318 CB LEU A 23 3.646 -2.070 -5.190 1.00 0.00 C ATOM 319 CG LEU A 23 5.088 -1.974 -4.690 1.00 0.00 C ATOM 320 CD1 LEU A 23 5.852 -0.913 -5.466 1.00 0.00 C ATOM 321 CD2 LEU A 23 5.117 -1.671 -3.199 1.00 0.00 C ATOM 0 H LEU A 23 3.793 -4.424 -5.899 1.00 0.00 H new ATOM 0 HA LEU A 23 3.023 -3.235 -3.494 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.666 -2.230 -6.268 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.159 -1.110 -5.019 1.00 0.00 H new ATOM 0 HG LEU A 23 5.574 -2.936 -4.854 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.876 -0.859 -5.097 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.861 -1.173 -6.525 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.367 0.054 -5.334 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.151 -1.606 -2.861 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.614 -0.723 -3.011 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.607 -2.467 -2.656 1.00 0.00 H new ATOM 333 N ARG A 24 0.854 -2.693 -5.942 1.00 0.00 N ATOM 334 CA ARG A 24 -0.539 -2.363 -6.215 1.00 0.00 C ATOM 335 C ARG A 24 -1.461 -2.992 -5.175 1.00 0.00 C ATOM 336 O ARG A 24 -2.384 -2.347 -4.676 1.00 0.00 O ATOM 337 CB ARG A 24 -0.933 -2.838 -7.615 1.00 0.00 C ATOM 338 CG ARG A 24 -2.422 -2.731 -7.898 1.00 0.00 C ATOM 339 CD ARG A 24 -2.694 -2.516 -9.379 1.00 0.00 C ATOM 340 NE ARG A 24 -4.021 -1.953 -9.616 1.00 0.00 N ATOM 341 CZ ARG A 24 -4.458 -1.581 -10.814 1.00 0.00 C ATOM 342 NH1 ARG A 24 -3.678 -1.711 -11.878 1.00 0.00 N ATOM 343 NH2 ARG A 24 -5.678 -1.077 -10.949 1.00 0.00 N ATOM 0 H ARG A 24 1.430 -2.816 -6.775 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.646 -1.280 -6.162 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.388 -2.252 -8.355 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.622 -3.875 -7.738 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.923 -3.639 -7.563 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.844 -1.905 -7.326 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.938 -1.849 -9.793 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.604 -3.466 -9.906 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.646 -1.839 -8.818 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.739 -2.098 -11.778 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -4.016 -1.424 -12.797 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.281 -0.975 -10.133 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.013 -0.792 -11.869 1.00 0.00 H new ATOM 357 N VAL A 25 -1.206 -4.256 -4.853 1.00 0.00 N ATOM 358 CA VAL A 25 -2.012 -4.973 -3.872 1.00 0.00 C ATOM 359 C VAL A 25 -1.753 -4.453 -2.462 1.00 0.00 C ATOM 360 O VAL A 25 -2.658 -3.941 -1.802 1.00 0.00 O ATOM 361 CB VAL A 25 -1.727 -6.486 -3.910 1.00 0.00 C ATOM 362 CG1 VAL A 25 -2.531 -7.208 -2.839 1.00 0.00 C ATOM 363 CG2 VAL A 25 -2.033 -7.051 -5.288 1.00 0.00 C ATOM 0 H VAL A 25 -0.447 -4.805 -5.257 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.056 -4.801 -4.133 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.668 -6.644 -3.704 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.317 -8.276 -2.881 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.258 -6.822 -1.857 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.595 -7.044 -3.011 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.826 -8.121 -5.297 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -3.083 -6.883 -5.525 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.409 -6.555 -6.031 1.00 0.00 H new ATOM 373 N LEU A 26 -0.512 -4.588 -2.007 1.00 0.00 N ATOM 374 CA LEU A 26 -0.133 -4.131 -0.674 1.00 0.00 C ATOM 375 C LEU A 26 -0.620 -2.707 -0.428 1.00 0.00 C ATOM 376 O LEU A 26 -1.361 -2.451 0.521 1.00 0.00 O ATOM 377 CB LEU A 26 1.386 -4.200 -0.504 1.00 0.00 C ATOM 378 CG LEU A 26 2.004 -5.597 -0.548 1.00 0.00 C ATOM 379 CD1 LEU A 26 3.429 -5.534 -1.075 1.00 0.00 C ATOM 380 CD2 LEU A 26 1.971 -6.240 0.831 1.00 0.00 C ATOM 0 H LEU A 26 0.248 -5.010 -2.541 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.605 -4.787 0.057 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.847 -3.596 -1.286 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.646 -3.740 0.449 1.00 0.00 H new ATOM 0 HG LEU A 26 1.414 -6.212 -1.227 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.853 -6.538 -1.099 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.426 -5.117 -2.082 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.031 -4.902 -0.422 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.415 -7.234 0.780 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.536 -5.626 1.532 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.938 -6.321 1.170 1.00 0.00 H new ATOM 392 N GLN A 27 -0.201 -1.786 -1.289 1.00 0.00 N ATOM 393 CA GLN A 27 -0.596 -0.388 -1.165 1.00 0.00 C ATOM 394 C GLN A 27 -2.106 -0.263 -0.987 1.00 0.00 C ATOM 395 O GLN A 27 -2.583 0.579 -0.228 1.00 0.00 O ATOM 396 CB GLN A 27 -0.148 0.402 -2.396 1.00 0.00 C ATOM 397 CG GLN A 27 0.163 1.861 -2.102 1.00 0.00 C ATOM 398 CD GLN A 27 -0.070 2.759 -3.301 1.00 0.00 C ATOM 399 OE1 GLN A 27 -0.883 3.793 -3.117 1.00 0.00 O flip ATOM 400 NE2 GLN A 27 0.476 2.528 -4.380 1.00 0.00 N flip ATOM 0 H GLN A 27 0.412 -1.982 -2.080 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.109 0.024 -0.281 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.738 -0.072 -2.819 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.929 0.351 -3.154 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.457 2.201 -1.272 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.201 1.950 -1.782 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.093 1.722 -4.477 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.311 3.143 -5.177 1.00 0.00 H new ATOM 409 N ALA A 28 -2.851 -1.107 -1.693 1.00 0.00 N ATOM 410 CA ALA A 28 -4.307 -1.092 -1.612 1.00 0.00 C ATOM 411 C ALA A 28 -4.784 -1.510 -0.225 1.00 0.00 C ATOM 412 O ALA A 28 -5.770 -0.982 0.288 1.00 0.00 O ATOM 413 CB ALA A 28 -4.904 -2.002 -2.675 1.00 0.00 C ATOM 0 H ALA A 28 -2.471 -1.810 -2.327 1.00 0.00 H new ATOM 0 HA ALA A 28 -4.646 -0.072 -1.791 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -5.991 -1.981 -2.603 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.599 -1.656 -3.663 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.550 -3.021 -2.522 1.00 0.00 H new ATOM 419 N SER A 29 -4.078 -2.463 0.376 1.00 0.00 N ATOM 420 CA SER A 29 -4.432 -2.955 1.702 1.00 0.00 C ATOM 421 C SER A 29 -3.930 -2.007 2.786 1.00 0.00 C ATOM 422 O SER A 29 -4.717 -1.428 3.535 1.00 0.00 O ATOM 423 CB SER A 29 -3.851 -4.353 1.922 1.00 0.00 C ATOM 424 OG SER A 29 -4.195 -4.853 3.202 1.00 0.00 O ATOM 0 H SER A 29 -3.258 -2.909 -0.034 1.00 0.00 H new ATOM 0 HA SER A 29 -5.519 -3.007 1.765 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.222 -5.030 1.152 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.766 -4.319 1.821 1.00 0.00 H new ATOM 0 HG SER A 29 -3.506 -4.595 3.850 1.00 0.00 H new ATOM 430 N PHE A 30 -2.612 -1.852 2.864 1.00 0.00 N ATOM 431 CA PHE A 30 -2.002 -0.975 3.857 1.00 0.00 C ATOM 432 C PHE A 30 -2.795 0.321 3.997 1.00 0.00 C ATOM 433 O PHE A 30 -3.128 0.742 5.106 1.00 0.00 O ATOM 434 CB PHE A 30 -0.555 -0.662 3.472 1.00 0.00 C ATOM 435 CG PHE A 30 -0.011 0.569 4.138 1.00 0.00 C ATOM 436 CD1 PHE A 30 -0.278 1.827 3.622 1.00 0.00 C ATOM 437 CD2 PHE A 30 0.769 0.469 5.278 1.00 0.00 C ATOM 438 CE1 PHE A 30 0.221 2.963 4.233 1.00 0.00 C ATOM 439 CE2 PHE A 30 1.271 1.600 5.893 1.00 0.00 C ATOM 440 CZ PHE A 30 0.997 2.848 5.369 1.00 0.00 C ATOM 0 H PHE A 30 -1.946 -2.322 2.251 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.011 -1.492 4.817 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.074 -1.514 3.731 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.494 -0.538 2.391 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -0.883 1.922 2.732 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.988 -0.505 5.691 1.00 0.00 H new ATOM 0 HE1 PHE A 30 0.004 3.938 3.822 1.00 0.00 H new ATOM 0 HE2 PHE A 30 1.877 1.508 6.782 1.00 0.00 H new ATOM 0 HZ PHE A 30 1.389 3.733 5.847 1.00 0.00 H new ATOM 450 N LEU A 31 -3.094 0.950 2.866 1.00 0.00 N ATOM 451 CA LEU A 31 -3.848 2.199 2.860 1.00 0.00 C ATOM 452 C LEU A 31 -5.064 2.105 3.776 1.00 0.00 C ATOM 453 O LEU A 31 -5.160 2.821 4.772 1.00 0.00 O ATOM 454 CB LEU A 31 -4.292 2.544 1.438 1.00 0.00 C ATOM 455 CG LEU A 31 -3.313 3.381 0.614 1.00 0.00 C ATOM 456 CD1 LEU A 31 -3.710 3.375 -0.854 1.00 0.00 C ATOM 457 CD2 LEU A 31 -3.250 4.805 1.146 1.00 0.00 C ATOM 0 H LEU A 31 -2.826 0.616 1.941 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.196 2.990 3.232 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.484 1.614 0.903 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.239 3.080 1.495 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.321 2.937 0.703 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.002 3.976 -1.425 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.702 2.351 -1.229 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.711 3.793 -0.962 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.548 5.386 0.548 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -4.239 5.259 1.088 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.917 4.791 2.184 1.00 0.00 H new ATOM 469 N ASN A 32 -5.990 1.216 3.432 1.00 0.00 N ATOM 470 CA ASN A 32 -7.200 1.027 4.225 1.00 0.00 C ATOM 471 C ASN A 32 -6.888 1.092 5.717 1.00 0.00 C ATOM 472 O ASN A 32 -7.577 1.773 6.476 1.00 0.00 O ATOM 473 CB ASN A 32 -7.852 -0.315 3.886 1.00 0.00 C ATOM 474 CG ASN A 32 -9.301 -0.381 4.326 1.00 0.00 C ATOM 475 OD1 ASN A 32 -9.874 0.616 4.767 1.00 0.00 O ATOM 476 ND2 ASN A 32 -9.902 -1.560 4.209 1.00 0.00 N ATOM 0 H ASN A 32 -5.926 0.615 2.610 1.00 0.00 H new ATOM 0 HA ASN A 32 -7.894 1.832 3.982 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.794 -0.483 2.811 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -7.293 -1.119 4.365 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -10.877 -1.666 4.490 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -9.389 -2.360 3.838 1.00 0.00 H new ATOM 483 N SER A 33 -5.846 0.377 6.130 1.00 0.00 N ATOM 484 CA SER A 33 -5.445 0.351 7.531 1.00 0.00 C ATOM 485 C SER A 33 -3.938 0.150 7.661 1.00 0.00 C ATOM 486 O SER A 33 -3.399 -0.874 7.243 1.00 0.00 O ATOM 487 CB SER A 33 -6.185 -0.763 8.275 1.00 0.00 C ATOM 488 OG SER A 33 -6.004 -2.013 7.632 1.00 0.00 O ATOM 0 H SER A 33 -5.265 -0.192 5.514 1.00 0.00 H new ATOM 0 HA SER A 33 -5.706 1.311 7.976 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.822 -0.822 9.301 1.00 0.00 H new ATOM 0 HB3 SER A 33 -7.248 -0.527 8.326 1.00 0.00 H new ATOM 0 HG SER A 33 -5.077 -2.091 7.324 1.00 0.00 H new ATOM 494 N SER A 34 -3.264 1.136 8.245 1.00 0.00 N ATOM 495 CA SER A 34 -1.819 1.071 8.427 1.00 0.00 C ATOM 496 C SER A 34 -1.418 -0.221 9.133 1.00 0.00 C ATOM 497 O SER A 34 -0.503 -0.921 8.698 1.00 0.00 O ATOM 498 CB SER A 34 -1.330 2.277 9.232 1.00 0.00 C ATOM 499 OG SER A 34 -1.962 2.335 10.499 1.00 0.00 O ATOM 0 H SER A 34 -3.696 1.989 8.600 1.00 0.00 H new ATOM 0 HA SER A 34 -1.353 1.087 7.442 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.250 2.216 9.364 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.533 3.194 8.679 1.00 0.00 H new ATOM 0 HG SER A 34 -1.631 3.113 10.994 1.00 0.00 H new ATOM 505 N VAL A 35 -2.110 -0.531 10.224 1.00 0.00 N ATOM 506 CA VAL A 35 -1.829 -1.739 10.990 1.00 0.00 C ATOM 507 C VAL A 35 -2.307 -2.983 10.250 1.00 0.00 C ATOM 508 O VAL A 35 -3.479 -3.091 9.886 1.00 0.00 O ATOM 509 CB VAL A 35 -2.496 -1.692 12.378 1.00 0.00 C ATOM 510 CG1 VAL A 35 -2.212 -2.971 13.151 1.00 0.00 C ATOM 511 CG2 VAL A 35 -2.023 -0.473 13.155 1.00 0.00 C ATOM 0 H VAL A 35 -2.870 0.038 10.598 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.748 -1.789 11.117 1.00 0.00 H new ATOM 0 HB VAL A 35 -3.574 -1.611 12.241 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -2.691 -2.919 14.129 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -2.605 -3.825 12.599 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -1.136 -3.087 13.280 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -2.504 -0.456 14.133 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -0.942 -0.520 13.283 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -2.284 0.432 12.606 1.00 0.00 H new ATOM 521 N LEU A 36 -1.393 -3.922 10.031 1.00 0.00 N ATOM 522 CA LEU A 36 -1.721 -5.161 9.335 1.00 0.00 C ATOM 523 C LEU A 36 -2.398 -6.153 10.276 1.00 0.00 C ATOM 524 O LEU A 36 -1.973 -6.332 11.417 1.00 0.00 O ATOM 525 CB LEU A 36 -0.457 -5.786 8.741 1.00 0.00 C ATOM 526 CG LEU A 36 -0.676 -6.896 7.713 1.00 0.00 C ATOM 527 CD1 LEU A 36 -1.268 -6.328 6.432 1.00 0.00 C ATOM 528 CD2 LEU A 36 0.631 -7.620 7.423 1.00 0.00 C ATOM 0 H LEU A 36 -0.419 -3.849 10.325 1.00 0.00 H new ATOM 0 HA LEU A 36 -2.415 -4.922 8.529 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.129 -4.995 8.273 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.144 -6.188 9.557 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.382 -7.615 8.128 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.417 -7.133 5.712 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.226 -5.856 6.652 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.586 -5.588 6.013 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.456 -8.407 6.689 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.360 -6.912 7.029 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.015 -8.061 8.343 1.00 0.00 H new ATOM 540 N THR A 37 -3.455 -6.796 9.789 1.00 0.00 N ATOM 541 CA THR A 37 -4.190 -7.770 10.585 1.00 0.00 C ATOM 542 C THR A 37 -3.889 -9.193 10.130 1.00 0.00 C ATOM 543 O THR A 37 -3.946 -9.499 8.938 1.00 0.00 O ATOM 544 CB THR A 37 -5.710 -7.528 10.506 1.00 0.00 C ATOM 545 OG1 THR A 37 -6.115 -7.406 9.138 1.00 0.00 O ATOM 546 CG2 THR A 37 -6.098 -6.272 11.270 1.00 0.00 C ATOM 0 H THR A 37 -3.821 -6.659 8.847 1.00 0.00 H new ATOM 0 HA THR A 37 -3.863 -7.645 11.617 1.00 0.00 H new ATOM 0 HB THR A 37 -6.216 -8.380 10.960 1.00 0.00 H new ATOM 0 HG1 THR A 37 -7.082 -7.254 9.095 1.00 0.00 H new ATOM 0 HG21 THR A 37 -7.175 -6.122 11.200 1.00 0.00 H new ATOM 0 HG22 THR A 37 -5.814 -6.381 12.317 1.00 0.00 H new ATOM 0 HG23 THR A 37 -5.583 -5.412 10.842 1.00 0.00 H new ATOM 554 N ASP A 38 -3.569 -10.060 11.084 1.00 0.00 N ATOM 555 CA ASP A 38 -3.261 -11.453 10.781 1.00 0.00 C ATOM 556 C ASP A 38 -4.104 -11.954 9.612 1.00 0.00 C ATOM 557 O ASP A 38 -3.576 -12.492 8.640 1.00 0.00 O ATOM 558 CB ASP A 38 -3.499 -12.330 12.011 1.00 0.00 C ATOM 559 CG ASP A 38 -2.288 -12.389 12.922 1.00 0.00 C ATOM 560 OD1 ASP A 38 -1.179 -12.666 12.419 1.00 0.00 O ATOM 561 OD2 ASP A 38 -2.451 -12.157 14.138 1.00 0.00 O ATOM 0 H ASP A 38 -3.516 -9.823 12.075 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.210 -11.514 10.500 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -4.352 -11.944 12.569 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -3.758 -13.339 11.690 1.00 0.00 H new ATOM 566 N GLU A 39 -5.417 -11.774 9.717 1.00 0.00 N ATOM 567 CA GLU A 39 -6.333 -12.210 8.670 1.00 0.00 C ATOM 568 C GLU A 39 -5.937 -11.619 7.320 1.00 0.00 C ATOM 569 O GLU A 39 -5.781 -12.342 6.336 1.00 0.00 O ATOM 570 CB GLU A 39 -7.768 -11.806 9.015 1.00 0.00 C ATOM 571 CG GLU A 39 -7.858 -10.552 9.869 1.00 0.00 C ATOM 572 CD GLU A 39 -9.147 -9.785 9.644 1.00 0.00 C ATOM 573 OE1 GLU A 39 -9.222 -9.026 8.656 1.00 0.00 O ATOM 574 OE2 GLU A 39 -10.081 -9.944 10.458 1.00 0.00 O ATOM 0 H GLU A 39 -5.870 -11.330 10.516 1.00 0.00 H new ATOM 0 HA GLU A 39 -6.276 -13.296 8.603 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -8.324 -11.647 8.091 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -8.252 -12.629 9.541 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.782 -10.827 10.921 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -7.010 -9.904 9.647 1.00 0.00 H new ATOM 581 N GLU A 40 -5.778 -10.300 7.282 1.00 0.00 N ATOM 582 CA GLU A 40 -5.402 -9.611 6.053 1.00 0.00 C ATOM 583 C GLU A 40 -4.069 -10.133 5.523 1.00 0.00 C ATOM 584 O GLU A 40 -3.939 -10.444 4.338 1.00 0.00 O ATOM 585 CB GLU A 40 -5.311 -8.103 6.294 1.00 0.00 C ATOM 586 CG GLU A 40 -4.658 -7.342 5.153 1.00 0.00 C ATOM 587 CD GLU A 40 -5.597 -7.126 3.982 1.00 0.00 C ATOM 588 OE1 GLU A 40 -6.689 -6.558 4.194 1.00 0.00 O ATOM 589 OE2 GLU A 40 -5.240 -7.526 2.854 1.00 0.00 O ATOM 0 H GLU A 40 -5.904 -9.687 8.088 1.00 0.00 H new ATOM 0 HA GLU A 40 -6.173 -9.807 5.307 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.314 -7.708 6.455 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.747 -7.923 7.209 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.310 -6.376 5.518 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -3.779 -7.889 4.813 1.00 0.00 H new ATOM 596 N LEU A 41 -3.083 -10.227 6.408 1.00 0.00 N ATOM 597 CA LEU A 41 -1.760 -10.711 6.030 1.00 0.00 C ATOM 598 C LEU A 41 -1.864 -11.970 5.174 1.00 0.00 C ATOM 599 O LEU A 41 -1.214 -12.082 4.136 1.00 0.00 O ATOM 600 CB LEU A 41 -0.924 -10.998 7.279 1.00 0.00 C ATOM 601 CG LEU A 41 0.586 -11.101 7.066 1.00 0.00 C ATOM 602 CD1 LEU A 41 1.310 -11.172 8.402 1.00 0.00 C ATOM 603 CD2 LEU A 41 0.923 -12.314 6.211 1.00 0.00 C ATOM 0 H LEU A 41 -3.174 -9.975 7.392 1.00 0.00 H new ATOM 0 HA LEU A 41 -1.271 -9.934 5.443 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.115 -10.211 8.008 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.273 -11.932 7.719 1.00 0.00 H new ATOM 0 HG LEU A 41 0.921 -10.206 6.541 1.00 0.00 H new ATOM 0 HD11 LEU A 41 2.384 -11.245 8.230 1.00 0.00 H new ATOM 0 HD12 LEU A 41 1.095 -10.273 8.980 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.970 -12.049 8.954 1.00 0.00 H new ATOM 0 HD21 LEU A 41 2.002 -12.371 6.070 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.574 -13.219 6.709 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.435 -12.222 5.241 1.00 0.00 H new ATOM 615 N ASN A 42 -2.688 -12.914 5.618 1.00 0.00 N ATOM 616 CA ASN A 42 -2.879 -14.164 4.892 1.00 0.00 C ATOM 617 C ASN A 42 -3.207 -13.898 3.426 1.00 0.00 C ATOM 618 O ASN A 42 -2.450 -14.273 2.531 1.00 0.00 O ATOM 619 CB ASN A 42 -3.997 -14.986 5.535 1.00 0.00 C ATOM 620 CG ASN A 42 -3.484 -15.907 6.626 1.00 0.00 C ATOM 621 OD1 ASN A 42 -2.572 -16.703 6.403 1.00 0.00 O ATOM 622 ND2 ASN A 42 -4.070 -15.802 7.813 1.00 0.00 N ATOM 0 H ASN A 42 -3.234 -12.837 6.476 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.948 -14.729 4.941 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -4.745 -14.312 5.954 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -4.496 -15.578 4.768 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -3.768 -16.396 8.585 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -4.823 -15.128 7.952 1.00 0.00 H new ATOM 629 N ARG A 43 -4.341 -13.246 3.189 1.00 0.00 N ATOM 630 CA ARG A 43 -4.771 -12.930 1.832 1.00 0.00 C ATOM 631 C ARG A 43 -3.621 -12.339 1.022 1.00 0.00 C ATOM 632 O ARG A 43 -3.367 -12.753 -0.110 1.00 0.00 O ATOM 633 CB ARG A 43 -5.944 -11.949 1.861 1.00 0.00 C ATOM 634 CG ARG A 43 -7.304 -12.628 1.906 1.00 0.00 C ATOM 635 CD ARG A 43 -7.727 -12.933 3.334 1.00 0.00 C ATOM 636 NE ARG A 43 -8.620 -14.087 3.405 1.00 0.00 N ATOM 637 CZ ARG A 43 -9.867 -14.080 2.949 1.00 0.00 C ATOM 638 NH1 ARG A 43 -10.367 -12.986 2.391 1.00 0.00 N ATOM 639 NH2 ARG A 43 -10.618 -15.169 3.050 1.00 0.00 N ATOM 0 H ARG A 43 -4.978 -12.927 3.919 1.00 0.00 H new ATOM 0 HA ARG A 43 -5.092 -13.856 1.355 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.842 -11.300 2.731 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -5.895 -11.311 0.979 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -8.048 -11.986 1.434 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -7.269 -13.553 1.330 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -6.842 -13.121 3.942 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -8.226 -12.062 3.758 1.00 0.00 H new ATOM 0 HE ARG A 43 -8.266 -14.945 3.828 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -9.793 -12.146 2.311 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -11.325 -12.984 2.042 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -10.238 -16.013 3.478 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -11.576 -15.162 2.699 1.00 0.00 H new ATOM 653 N LEU A 44 -2.928 -11.368 1.608 1.00 0.00 N ATOM 654 CA LEU A 44 -1.805 -10.719 0.941 1.00 0.00 C ATOM 655 C LEU A 44 -0.724 -11.734 0.583 1.00 0.00 C ATOM 656 O LEU A 44 -0.123 -11.663 -0.489 1.00 0.00 O ATOM 657 CB LEU A 44 -1.218 -9.626 1.835 1.00 0.00 C ATOM 658 CG LEU A 44 -2.133 -8.437 2.130 1.00 0.00 C ATOM 659 CD1 LEU A 44 -1.516 -7.539 3.191 1.00 0.00 C ATOM 660 CD2 LEU A 44 -2.410 -7.649 0.858 1.00 0.00 C ATOM 0 H LEU A 44 -3.124 -11.013 2.544 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.173 -10.268 0.020 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -0.926 -10.078 2.783 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -0.308 -9.251 1.367 1.00 0.00 H new ATOM 0 HG LEU A 44 -3.080 -8.818 2.512 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.181 -6.698 3.388 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -1.369 -8.108 4.109 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.555 -7.166 2.838 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -3.063 -6.807 1.087 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.471 -7.279 0.447 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -2.895 -8.296 0.128 1.00 0.00 H new ATOM 672 N ARG A 45 -0.484 -12.679 1.486 1.00 0.00 N ATOM 673 CA ARG A 45 0.524 -13.709 1.265 1.00 0.00 C ATOM 674 C ARG A 45 0.242 -14.478 -0.023 1.00 0.00 C ATOM 675 O ARG A 45 1.161 -14.967 -0.679 1.00 0.00 O ATOM 676 CB ARG A 45 0.564 -14.676 2.450 1.00 0.00 C ATOM 677 CG ARG A 45 1.935 -15.286 2.692 1.00 0.00 C ATOM 678 CD ARG A 45 1.989 -16.025 4.020 1.00 0.00 C ATOM 679 NE ARG A 45 1.245 -17.280 3.979 1.00 0.00 N ATOM 680 CZ ARG A 45 1.228 -18.158 4.976 1.00 0.00 C ATOM 681 NH1 ARG A 45 1.912 -17.918 6.086 1.00 0.00 N ATOM 682 NH2 ARG A 45 0.526 -19.278 4.863 1.00 0.00 N ATOM 0 H ARG A 45 -0.974 -12.753 2.378 1.00 0.00 H new ATOM 0 HA ARG A 45 1.493 -13.219 1.171 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.246 -14.148 3.349 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -0.156 -15.477 2.279 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.177 -15.974 1.882 1.00 0.00 H new ATOM 0 HG3 ARG A 45 2.691 -14.501 2.680 1.00 0.00 H new ATOM 0 HD2 ARG A 45 3.028 -16.228 4.280 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.583 -15.388 4.806 1.00 0.00 H new ATOM 0 HE ARG A 45 0.708 -17.495 3.139 1.00 0.00 H new ATOM 0 HH11 ARG A 45 2.453 -17.058 6.176 1.00 0.00 H new ATOM 0 HH12 ARG A 45 1.897 -18.593 6.850 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -0.001 -19.466 4.010 1.00 0.00 H new ATOM 0 HH22 ARG A 45 0.514 -19.952 5.629 1.00 0.00 H new ATOM 696 N ALA A 46 -1.035 -14.580 -0.377 1.00 0.00 N ATOM 697 CA ALA A 46 -1.438 -15.287 -1.587 1.00 0.00 C ATOM 698 C ALA A 46 -1.528 -14.336 -2.775 1.00 0.00 C ATOM 699 O ALA A 46 -1.102 -14.668 -3.881 1.00 0.00 O ATOM 700 CB ALA A 46 -2.769 -15.990 -1.368 1.00 0.00 C ATOM 0 H ALA A 46 -1.808 -14.182 0.157 1.00 0.00 H new ATOM 0 HA ALA A 46 -0.677 -16.035 -1.812 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.058 -16.514 -2.279 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.672 -16.707 -0.553 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.532 -15.254 -1.115 1.00 0.00 H new ATOM 706 N GLN A 47 -2.085 -13.152 -2.538 1.00 0.00 N ATOM 707 CA GLN A 47 -2.232 -12.154 -3.591 1.00 0.00 C ATOM 708 C GLN A 47 -0.871 -11.736 -4.139 1.00 0.00 C ATOM 709 O GLN A 47 -0.677 -11.650 -5.352 1.00 0.00 O ATOM 710 CB GLN A 47 -2.979 -10.929 -3.060 1.00 0.00 C ATOM 711 CG GLN A 47 -4.479 -11.142 -2.926 1.00 0.00 C ATOM 712 CD GLN A 47 -5.223 -10.887 -4.222 1.00 0.00 C ATOM 713 OE1 GLN A 47 -5.521 -9.743 -4.565 1.00 0.00 O ATOM 714 NE2 GLN A 47 -5.526 -11.955 -4.951 1.00 0.00 N ATOM 0 H GLN A 47 -2.441 -12.861 -1.628 1.00 0.00 H new ATOM 0 HA GLN A 47 -2.808 -12.600 -4.402 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -2.570 -10.658 -2.086 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -2.798 -10.086 -3.727 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.669 -12.164 -2.597 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.868 -10.481 -2.152 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -5.259 -12.885 -4.628 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -6.025 -11.845 -5.834 1.00 0.00 H new ATOM 723 N THR A 48 0.070 -11.476 -3.236 1.00 0.00 N ATOM 724 CA THR A 48 1.412 -11.065 -3.629 1.00 0.00 C ATOM 725 C THR A 48 2.367 -12.253 -3.647 1.00 0.00 C ATOM 726 O THR A 48 3.531 -12.122 -4.027 1.00 0.00 O ATOM 727 CB THR A 48 1.970 -9.988 -2.680 1.00 0.00 C ATOM 728 OG1 THR A 48 2.172 -10.541 -1.374 1.00 0.00 O ATOM 729 CG2 THR A 48 1.022 -8.801 -2.592 1.00 0.00 C ATOM 0 H THR A 48 -0.073 -11.543 -2.228 1.00 0.00 H new ATOM 0 HA THR A 48 1.334 -10.649 -4.633 1.00 0.00 H new ATOM 0 HB THR A 48 2.924 -9.643 -3.079 1.00 0.00 H new ATOM 0 HG1 THR A 48 1.312 -10.830 -1.005 1.00 0.00 H new ATOM 0 HG21 THR A 48 1.437 -8.053 -1.916 1.00 0.00 H new ATOM 0 HG22 THR A 48 0.894 -8.364 -3.582 1.00 0.00 H new ATOM 0 HG23 THR A 48 0.055 -9.135 -2.215 1.00 0.00 H new ATOM 737 N LYS A 49 1.868 -13.414 -3.235 1.00 0.00 N ATOM 738 CA LYS A 49 2.676 -14.627 -3.206 1.00 0.00 C ATOM 739 C LYS A 49 4.027 -14.366 -2.546 1.00 0.00 C ATOM 740 O LYS A 49 5.058 -14.863 -3.001 1.00 0.00 O ATOM 741 CB LYS A 49 2.885 -15.160 -4.625 1.00 0.00 C ATOM 742 CG LYS A 49 1.601 -15.610 -5.301 1.00 0.00 C ATOM 743 CD LYS A 49 0.854 -14.437 -5.915 1.00 0.00 C ATOM 744 CE LYS A 49 1.279 -14.199 -7.356 1.00 0.00 C ATOM 745 NZ LYS A 49 0.480 -15.013 -8.312 1.00 0.00 N ATOM 0 H LYS A 49 0.907 -13.540 -2.917 1.00 0.00 H new ATOM 0 HA LYS A 49 2.142 -15.374 -2.619 1.00 0.00 H new ATOM 0 HB2 LYS A 49 3.352 -14.383 -5.231 1.00 0.00 H new ATOM 0 HB3 LYS A 49 3.581 -15.998 -4.590 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.833 -16.341 -6.076 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.961 -16.109 -4.573 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.219 -14.627 -5.878 1.00 0.00 H new ATOM 0 HD3 LYS A 49 1.039 -13.538 -5.327 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.167 -13.142 -7.598 1.00 0.00 H new ATOM 0 HE3 LYS A 49 2.336 -14.442 -7.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 0.800 -14.822 -9.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 0.606 -16.023 -8.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -0.526 -14.764 -8.224 1.00 0.00 H new ATOM 759 N LEU A 50 4.014 -13.585 -1.472 1.00 0.00 N ATOM 760 CA LEU A 50 5.238 -13.260 -0.748 1.00 0.00 C ATOM 761 C LEU A 50 5.226 -13.877 0.647 1.00 0.00 C ATOM 762 O LEU A 50 4.281 -14.570 1.024 1.00 0.00 O ATOM 763 CB LEU A 50 5.405 -11.742 -0.645 1.00 0.00 C ATOM 764 CG LEU A 50 6.110 -11.064 -1.820 1.00 0.00 C ATOM 765 CD1 LEU A 50 6.065 -9.551 -1.668 1.00 0.00 C ATOM 766 CD2 LEU A 50 7.548 -11.548 -1.931 1.00 0.00 C ATOM 0 H LEU A 50 3.170 -13.165 -1.083 1.00 0.00 H new ATOM 0 HA LEU A 50 6.080 -13.676 -1.302 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.417 -11.295 -0.532 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.962 -11.519 0.265 1.00 0.00 H new ATOM 0 HG LEU A 50 5.586 -11.333 -2.737 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.572 -9.085 -2.513 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.027 -9.219 -1.639 1.00 0.00 H new ATOM 0 HD13 LEU A 50 6.564 -9.263 -0.743 1.00 0.00 H new ATOM 0 HD21 LEU A 50 8.034 -11.055 -2.773 1.00 0.00 H new ATOM 0 HD22 LEU A 50 8.084 -11.310 -1.012 1.00 0.00 H new ATOM 0 HD23 LEU A 50 7.558 -12.627 -2.088 1.00 0.00 H new ATOM 778 N THR A 51 6.283 -13.619 1.411 1.00 0.00 N ATOM 779 CA THR A 51 6.395 -14.148 2.765 1.00 0.00 C ATOM 780 C THR A 51 5.786 -13.189 3.782 1.00 0.00 C ATOM 781 O THR A 51 5.765 -11.976 3.570 1.00 0.00 O ATOM 782 CB THR A 51 7.863 -14.416 3.144 1.00 0.00 C ATOM 783 OG1 THR A 51 8.610 -13.195 3.107 1.00 0.00 O ATOM 784 CG2 THR A 51 8.490 -15.429 2.197 1.00 0.00 C ATOM 0 H THR A 51 7.074 -13.047 1.115 1.00 0.00 H new ATOM 0 HA THR A 51 5.846 -15.089 2.783 1.00 0.00 H new ATOM 0 HB THR A 51 7.885 -14.824 4.154 1.00 0.00 H new ATOM 0 HG1 THR A 51 9.542 -13.374 3.351 1.00 0.00 H new ATOM 0 HG21 THR A 51 9.527 -15.602 2.484 1.00 0.00 H new ATOM 0 HG22 THR A 51 7.937 -16.367 2.250 1.00 0.00 H new ATOM 0 HG23 THR A 51 8.455 -15.044 1.178 1.00 0.00 H new ATOM 792 N ARG A 52 5.293 -13.740 4.886 1.00 0.00 N ATOM 793 CA ARG A 52 4.684 -12.932 5.936 1.00 0.00 C ATOM 794 C ARG A 52 5.667 -11.889 6.459 1.00 0.00 C ATOM 795 O ARG A 52 5.267 -10.808 6.893 1.00 0.00 O ATOM 796 CB ARG A 52 4.211 -13.824 7.085 1.00 0.00 C ATOM 797 CG ARG A 52 5.318 -14.666 7.698 1.00 0.00 C ATOM 798 CD ARG A 52 4.778 -15.970 8.264 1.00 0.00 C ATOM 799 NE ARG A 52 5.566 -16.441 9.400 1.00 0.00 N ATOM 800 CZ ARG A 52 5.468 -15.934 10.624 1.00 0.00 C ATOM 801 NH1 ARG A 52 4.619 -14.945 10.869 1.00 0.00 N ATOM 802 NH2 ARG A 52 6.219 -16.417 11.606 1.00 0.00 N ATOM 0 H ARG A 52 5.303 -14.742 5.077 1.00 0.00 H new ATOM 0 HA ARG A 52 3.825 -12.414 5.509 1.00 0.00 H new ATOM 0 HB2 ARG A 52 3.770 -13.199 7.861 1.00 0.00 H new ATOM 0 HB3 ARG A 52 3.423 -14.484 6.721 1.00 0.00 H new ATOM 0 HG2 ARG A 52 6.074 -14.881 6.942 1.00 0.00 H new ATOM 0 HG3 ARG A 52 5.811 -14.101 8.489 1.00 0.00 H new ATOM 0 HD2 ARG A 52 3.743 -15.829 8.574 1.00 0.00 H new ATOM 0 HD3 ARG A 52 4.776 -16.731 7.484 1.00 0.00 H new ATOM 0 HE ARG A 52 6.228 -17.201 9.245 1.00 0.00 H new ATOM 0 HH11 ARG A 52 4.040 -14.572 10.117 1.00 0.00 H new ATOM 0 HH12 ARG A 52 4.545 -14.557 11.810 1.00 0.00 H new ATOM 0 HH21 ARG A 52 6.872 -17.178 11.421 1.00 0.00 H new ATOM 0 HH22 ARG A 52 6.143 -16.027 12.545 1.00 0.00 H new ATOM 816 N ARG A 53 6.953 -12.221 6.415 1.00 0.00 N ATOM 817 CA ARG A 53 7.992 -11.314 6.886 1.00 0.00 C ATOM 818 C ARG A 53 8.107 -10.097 5.973 1.00 0.00 C ATOM 819 O ARG A 53 8.249 -8.968 6.442 1.00 0.00 O ATOM 820 CB ARG A 53 9.337 -12.039 6.958 1.00 0.00 C ATOM 821 CG ARG A 53 10.308 -11.424 7.953 1.00 0.00 C ATOM 822 CD ARG A 53 9.792 -11.540 9.379 1.00 0.00 C ATOM 823 NE ARG A 53 10.821 -11.210 10.361 1.00 0.00 N ATOM 824 CZ ARG A 53 10.602 -11.173 11.671 1.00 0.00 C ATOM 825 NH1 ARG A 53 9.396 -11.445 12.153 1.00 0.00 N ATOM 826 NH2 ARG A 53 11.589 -10.864 12.502 1.00 0.00 N ATOM 0 H ARG A 53 7.300 -13.111 6.058 1.00 0.00 H new ATOM 0 HA ARG A 53 7.716 -10.973 7.884 1.00 0.00 H new ATOM 0 HB2 ARG A 53 9.165 -13.081 7.228 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.794 -12.038 5.969 1.00 0.00 H new ATOM 0 HG2 ARG A 53 11.275 -11.920 7.873 1.00 0.00 H new ATOM 0 HG3 ARG A 53 10.467 -10.374 7.707 1.00 0.00 H new ATOM 0 HD2 ARG A 53 8.938 -10.875 9.511 1.00 0.00 H new ATOM 0 HD3 ARG A 53 9.436 -12.555 9.554 1.00 0.00 H new ATOM 0 HE ARG A 53 11.759 -10.996 10.023 1.00 0.00 H new ATOM 0 HH11 ARG A 53 8.635 -11.683 11.517 1.00 0.00 H new ATOM 0 HH12 ARG A 53 9.230 -11.416 13.159 1.00 0.00 H new ATOM 0 HH21 ARG A 53 12.518 -10.654 12.135 1.00 0.00 H new ATOM 0 HH22 ARG A 53 11.419 -10.836 13.507 1.00 0.00 H new ATOM 840 N GLU A 54 8.043 -10.335 4.666 1.00 0.00 N ATOM 841 CA GLU A 54 8.141 -9.259 3.688 1.00 0.00 C ATOM 842 C GLU A 54 6.977 -8.282 3.835 1.00 0.00 C ATOM 843 O GLU A 54 7.180 -7.084 4.033 1.00 0.00 O ATOM 844 CB GLU A 54 8.166 -9.829 2.269 1.00 0.00 C ATOM 845 CG GLU A 54 9.560 -10.178 1.777 1.00 0.00 C ATOM 846 CD GLU A 54 9.681 -10.107 0.267 1.00 0.00 C ATOM 847 OE1 GLU A 54 9.141 -9.150 -0.327 1.00 0.00 O ATOM 848 OE2 GLU A 54 10.314 -11.008 -0.321 1.00 0.00 O ATOM 0 H GLU A 54 7.924 -11.264 4.261 1.00 0.00 H new ATOM 0 HA GLU A 54 9.071 -8.720 3.871 1.00 0.00 H new ATOM 0 HB2 GLU A 54 7.544 -10.723 2.235 1.00 0.00 H new ATOM 0 HB3 GLU A 54 7.720 -9.104 1.588 1.00 0.00 H new ATOM 0 HG2 GLU A 54 10.281 -9.497 2.228 1.00 0.00 H new ATOM 0 HG3 GLU A 54 9.818 -11.183 2.112 1.00 0.00 H new ATOM 855 N ILE A 55 5.759 -8.804 3.737 1.00 0.00 N ATOM 856 CA ILE A 55 4.564 -7.979 3.860 1.00 0.00 C ATOM 857 C ILE A 55 4.578 -7.180 5.158 1.00 0.00 C ATOM 858 O ILE A 55 4.747 -5.960 5.146 1.00 0.00 O ATOM 859 CB ILE A 55 3.283 -8.834 3.810 1.00 0.00 C ATOM 860 CG1 ILE A 55 3.232 -9.641 2.511 1.00 0.00 C ATOM 861 CG2 ILE A 55 2.052 -7.950 3.939 1.00 0.00 C ATOM 862 CD1 ILE A 55 2.198 -10.744 2.526 1.00 0.00 C ATOM 0 H ILE A 55 5.574 -9.794 3.573 1.00 0.00 H new ATOM 0 HA ILE A 55 4.566 -7.292 3.014 1.00 0.00 H new ATOM 0 HB ILE A 55 3.296 -9.531 4.648 1.00 0.00 H new ATOM 0 HG12 ILE A 55 3.020 -8.966 1.682 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.214 -10.077 2.324 1.00 0.00 H new ATOM 0 HG21 ILE A 55 1.155 -8.568 3.902 1.00 0.00 H new ATOM 0 HG22 ILE A 55 2.086 -7.416 4.888 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.032 -7.232 3.119 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.218 -11.274 1.574 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.421 -11.441 3.334 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.209 -10.313 2.681 1.00 0.00 H new ATOM 874 N ASP A 56 4.402 -7.875 6.276 1.00 0.00 N ATOM 875 CA ASP A 56 4.398 -7.230 7.584 1.00 0.00 C ATOM 876 C ASP A 56 5.424 -6.103 7.638 1.00 0.00 C ATOM 877 O ASP A 56 5.087 -4.958 7.938 1.00 0.00 O ATOM 878 CB ASP A 56 4.689 -8.255 8.682 1.00 0.00 C ATOM 879 CG ASP A 56 4.954 -7.604 10.026 1.00 0.00 C ATOM 880 OD1 ASP A 56 4.050 -6.913 10.539 1.00 0.00 O ATOM 881 OD2 ASP A 56 6.066 -7.787 10.564 1.00 0.00 O ATOM 0 H ASP A 56 4.260 -8.885 6.303 1.00 0.00 H new ATOM 0 HA ASP A 56 3.408 -6.803 7.748 1.00 0.00 H new ATOM 0 HB2 ASP A 56 3.843 -8.937 8.772 1.00 0.00 H new ATOM 0 HB3 ASP A 56 5.553 -8.855 8.395 1.00 0.00 H new ATOM 886 N ALA A 57 6.677 -6.436 7.348 1.00 0.00 N ATOM 887 CA ALA A 57 7.753 -5.452 7.362 1.00 0.00 C ATOM 888 C ALA A 57 7.406 -4.248 6.493 1.00 0.00 C ATOM 889 O ALA A 57 7.559 -3.102 6.915 1.00 0.00 O ATOM 890 CB ALA A 57 9.054 -6.086 6.896 1.00 0.00 C ATOM 0 H ALA A 57 6.973 -7.380 7.100 1.00 0.00 H new ATOM 0 HA ALA A 57 7.880 -5.102 8.387 1.00 0.00 H new ATOM 0 HB1 ALA A 57 9.848 -5.340 6.912 1.00 0.00 H new ATOM 0 HB2 ALA A 57 9.316 -6.909 7.561 1.00 0.00 H new ATOM 0 HB3 ALA A 57 8.931 -6.464 5.881 1.00 0.00 H new ATOM 896 N TRP A 58 6.942 -4.516 5.278 1.00 0.00 N ATOM 897 CA TRP A 58 6.575 -3.454 4.349 1.00 0.00 C ATOM 898 C TRP A 58 5.593 -2.482 4.993 1.00 0.00 C ATOM 899 O TRP A 58 5.866 -1.285 5.096 1.00 0.00 O ATOM 900 CB TRP A 58 5.964 -4.047 3.078 1.00 0.00 C ATOM 901 CG TRP A 58 5.748 -3.035 1.994 1.00 0.00 C ATOM 902 CD1 TRP A 58 6.666 -2.609 1.077 1.00 0.00 C ATOM 903 CD2 TRP A 58 4.539 -2.322 1.716 1.00 0.00 C ATOM 904 NE1 TRP A 58 6.099 -1.674 0.245 1.00 0.00 N ATOM 905 CE2 TRP A 58 4.795 -1.481 0.616 1.00 0.00 C ATOM 906 CE3 TRP A 58 3.264 -2.314 2.288 1.00 0.00 C ATOM 907 CZ2 TRP A 58 3.823 -0.640 0.079 1.00 0.00 C ATOM 908 CZ3 TRP A 58 2.300 -1.479 1.755 1.00 0.00 C ATOM 909 CH2 TRP A 58 2.583 -0.652 0.659 1.00 0.00 C ATOM 0 H TRP A 58 6.811 -5.459 4.913 1.00 0.00 H new ATOM 0 HA TRP A 58 7.481 -2.907 4.087 1.00 0.00 H new ATOM 0 HB2 TRP A 58 6.617 -4.836 2.704 1.00 0.00 H new ATOM 0 HB3 TRP A 58 5.010 -4.513 3.325 1.00 0.00 H new ATOM 0 HD1 TRP A 58 7.687 -2.956 1.015 1.00 0.00 H new ATOM 0 HE1 TRP A 58 6.573 -1.200 -0.524 1.00 0.00 H new ATOM 0 HE3 TRP A 58 3.036 -2.949 3.131 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 4.040 -0.001 -0.765 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 1.312 -1.463 2.190 1.00 0.00 H new ATOM 0 HH2 TRP A 58 1.808 -0.012 0.265 1.00 0.00 H new ATOM 920 N PHE A 59 4.450 -3.002 5.427 1.00 0.00 N ATOM 921 CA PHE A 59 3.427 -2.179 6.061 1.00 0.00 C ATOM 922 C PHE A 59 4.044 -1.253 7.105 1.00 0.00 C ATOM 923 O PHE A 59 3.701 -0.073 7.186 1.00 0.00 O ATOM 924 CB PHE A 59 2.362 -3.064 6.713 1.00 0.00 C ATOM 925 CG PHE A 59 1.288 -3.510 5.763 1.00 0.00 C ATOM 926 CD1 PHE A 59 1.611 -4.211 4.612 1.00 0.00 C ATOM 927 CD2 PHE A 59 -0.044 -3.229 6.020 1.00 0.00 C ATOM 928 CE1 PHE A 59 0.625 -4.621 3.735 1.00 0.00 C ATOM 929 CE2 PHE A 59 -1.034 -3.637 5.147 1.00 0.00 C ATOM 930 CZ PHE A 59 -0.700 -4.335 4.003 1.00 0.00 C ATOM 0 H PHE A 59 4.209 -3.990 5.351 1.00 0.00 H new ATOM 0 HA PHE A 59 2.959 -1.567 5.290 1.00 0.00 H new ATOM 0 HB2 PHE A 59 2.844 -3.943 7.142 1.00 0.00 H new ATOM 0 HB3 PHE A 59 1.903 -2.518 7.537 1.00 0.00 H new ATOM 0 HD1 PHE A 59 2.645 -4.439 4.398 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -0.312 -2.684 6.913 1.00 0.00 H new ATOM 0 HE1 PHE A 59 0.890 -5.165 2.840 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -2.068 -3.410 5.359 1.00 0.00 H new ATOM 0 HZ PHE A 59 -1.472 -4.656 3.320 1.00 0.00 H new ATOM 940 N THR A 60 4.956 -1.797 7.905 1.00 0.00 N ATOM 941 CA THR A 60 5.620 -1.022 8.945 1.00 0.00 C ATOM 942 C THR A 60 6.296 0.214 8.363 1.00 0.00 C ATOM 943 O THR A 60 5.898 1.342 8.648 1.00 0.00 O ATOM 944 CB THR A 60 6.673 -1.866 9.689 1.00 0.00 C ATOM 945 OG1 THR A 60 6.096 -3.108 10.110 1.00 0.00 O ATOM 946 CG2 THR A 60 7.211 -1.116 10.898 1.00 0.00 C ATOM 0 H THR A 60 5.251 -2.772 7.852 1.00 0.00 H new ATOM 0 HA THR A 60 4.848 -0.713 9.650 1.00 0.00 H new ATOM 0 HB THR A 60 7.499 -2.062 9.006 1.00 0.00 H new ATOM 0 HG1 THR A 60 5.953 -3.683 9.330 1.00 0.00 H new ATOM 0 HG21 THR A 60 7.953 -1.731 11.407 1.00 0.00 H new ATOM 0 HG22 THR A 60 7.674 -0.185 10.572 1.00 0.00 H new ATOM 0 HG23 THR A 60 6.392 -0.894 11.582 1.00 0.00 H new ATOM 954 N GLU A 61 7.321 -0.007 7.545 1.00 0.00 N ATOM 955 CA GLU A 61 8.051 1.091 6.922 1.00 0.00 C ATOM 956 C GLU A 61 7.091 2.105 6.309 1.00 0.00 C ATOM 957 O GLU A 61 7.224 3.311 6.520 1.00 0.00 O ATOM 958 CB GLU A 61 9.001 0.556 5.848 1.00 0.00 C ATOM 959 CG GLU A 61 8.419 0.599 4.445 1.00 0.00 C ATOM 960 CD GLU A 61 9.394 0.107 3.394 1.00 0.00 C ATOM 961 OE1 GLU A 61 9.609 -1.120 3.313 1.00 0.00 O ATOM 962 OE2 GLU A 61 9.942 0.949 2.652 1.00 0.00 O ATOM 0 H GLU A 61 7.664 -0.935 7.299 1.00 0.00 H new ATOM 0 HA GLU A 61 8.633 1.591 7.696 1.00 0.00 H new ATOM 0 HB2 GLU A 61 9.923 1.137 5.868 1.00 0.00 H new ATOM 0 HB3 GLU A 61 9.268 -0.473 6.090 1.00 0.00 H new ATOM 0 HG2 GLU A 61 7.516 -0.011 4.411 1.00 0.00 H new ATOM 0 HG3 GLU A 61 8.122 1.621 4.210 1.00 0.00 H new ATOM 969 N LYS A 62 6.122 1.608 5.547 1.00 0.00 N ATOM 970 CA LYS A 62 5.137 2.468 4.902 1.00 0.00 C ATOM 971 C LYS A 62 4.653 3.553 5.859 1.00 0.00 C ATOM 972 O LYS A 62 4.574 4.727 5.494 1.00 0.00 O ATOM 973 CB LYS A 62 3.948 1.639 4.412 1.00 0.00 C ATOM 974 CG LYS A 62 4.171 1.002 3.051 1.00 0.00 C ATOM 975 CD LYS A 62 4.161 2.039 1.941 1.00 0.00 C ATOM 976 CE LYS A 62 2.747 2.493 1.615 1.00 0.00 C ATOM 977 NZ LYS A 62 2.721 3.876 1.062 1.00 0.00 N ATOM 0 H LYS A 62 5.998 0.613 5.361 1.00 0.00 H new ATOM 0 HA LYS A 62 5.615 2.947 4.047 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.737 0.856 5.140 1.00 0.00 H new ATOM 0 HB3 LYS A 62 3.065 2.277 4.365 1.00 0.00 H new ATOM 0 HG2 LYS A 62 5.124 0.473 3.048 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.395 0.260 2.864 1.00 0.00 H new ATOM 0 HD2 LYS A 62 4.761 2.899 2.240 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.625 1.622 1.048 1.00 0.00 H new ATOM 0 HE2 LYS A 62 2.302 1.806 0.895 1.00 0.00 H new ATOM 0 HE3 LYS A 62 2.135 2.451 2.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 1.739 4.148 0.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 3.122 4.536 1.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 3.284 3.911 0.188 1.00 0.00 H new ATOM 991 N LYS A 63 4.332 3.155 7.085 1.00 0.00 N ATOM 992 CA LYS A 63 3.858 4.093 8.096 1.00 0.00 C ATOM 993 C LYS A 63 4.801 5.286 8.214 1.00 0.00 C ATOM 994 O LYS A 63 4.373 6.439 8.140 1.00 0.00 O ATOM 995 CB LYS A 63 3.731 3.393 9.451 1.00 0.00 C ATOM 996 CG LYS A 63 2.640 2.337 9.490 1.00 0.00 C ATOM 997 CD LYS A 63 2.672 1.551 10.790 1.00 0.00 C ATOM 998 CE LYS A 63 1.666 0.410 10.775 1.00 0.00 C ATOM 999 NZ LYS A 63 2.171 -0.765 10.012 1.00 0.00 N ATOM 0 H LYS A 63 4.392 2.188 7.403 1.00 0.00 H new ATOM 0 HA LYS A 63 2.877 4.456 7.789 1.00 0.00 H new ATOM 0 HB2 LYS A 63 4.684 2.928 9.701 1.00 0.00 H new ATOM 0 HB3 LYS A 63 3.530 4.140 10.219 1.00 0.00 H new ATOM 0 HG2 LYS A 63 1.666 2.814 9.376 1.00 0.00 H new ATOM 0 HG3 LYS A 63 2.762 1.655 8.648 1.00 0.00 H new ATOM 0 HD2 LYS A 63 3.674 1.153 10.951 1.00 0.00 H new ATOM 0 HD3 LYS A 63 2.456 2.217 11.625 1.00 0.00 H new ATOM 0 HE2 LYS A 63 1.443 0.109 11.799 1.00 0.00 H new ATOM 0 HE3 LYS A 63 0.731 0.756 10.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 1.367 -1.295 9.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 2.784 -0.439 9.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 2.715 -1.383 10.647 1.00 0.00 H new