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 Set 1.1: A 32 ASN : amide:sc= 0 X(o=0,f=0.18) USER MOD Set 1.2: A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.0169 USER MOD Single : A 22 GLN : amide:sc= -3.46! K(o=-3.5!,f=-4) USER MOD Single : A 27 GLN : amide:sc= -2 X(o=-2,f=-2.4) USER MOD Single : A 29 SER OG : rot 70:sc= -3.23! USER MOD Single : A 34 SER OG : rot 180:sc=-0.00935 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.0677 USER MOD Single : A 42 ASN : amide:sc= -0.0728 K(o=-0.073,f=-1.2!) USER MOD Single : A 47 GLN : amide:sc= -0.247 X(o=-0.25,f=-0.25) USER MOD Single : A 48 THR OG1 : rot -47:sc= 1.07 USER MOD Single : A 49 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0433) USER MOD Single : A 51 THR OG1 : rot 110:sc= 0.814 USER MOD Single : A 60 THR OG1 : rot 77:sc= 0.154 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 7.480 -6.384 -7.356 1.00 0.00 N ATOM 259 CA THR A 19 6.892 -6.082 -8.654 1.00 0.00 C ATOM 260 C THR A 19 5.653 -5.206 -8.507 1.00 0.00 C ATOM 261 O THR A 19 5.052 -5.140 -7.435 1.00 0.00 O ATOM 262 CB THR A 19 6.509 -7.369 -9.411 1.00 0.00 C ATOM 263 OG1 THR A 19 6.149 -7.055 -10.760 1.00 0.00 O ATOM 264 CG2 THR A 19 5.352 -8.077 -8.723 1.00 0.00 C ATOM 0 HA THR A 19 7.649 -5.544 -9.225 1.00 0.00 H new ATOM 0 HB THR A 19 7.372 -8.035 -9.412 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.909 -7.878 -11.235 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.099 -8.982 -9.275 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.640 -8.341 -7.706 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.486 -7.416 -8.695 1.00 0.00 H new ATOM 272 N ALA A 20 5.276 -4.535 -9.590 1.00 0.00 N ATOM 273 CA ALA A 20 4.106 -3.665 -9.581 1.00 0.00 C ATOM 274 C ALA A 20 2.904 -4.367 -8.958 1.00 0.00 C ATOM 275 O ALA A 20 2.391 -3.939 -7.925 1.00 0.00 O ATOM 276 CB ALA A 20 3.778 -3.207 -10.995 1.00 0.00 C ATOM 0 H ALA A 20 5.764 -4.577 -10.485 1.00 0.00 H new ATOM 0 HA ALA A 20 4.339 -2.791 -8.972 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.902 -2.558 -10.973 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.626 -2.659 -11.406 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.571 -4.076 -11.620 1.00 0.00 H new ATOM 282 N GLU A 21 2.460 -5.447 -9.595 1.00 0.00 N ATOM 283 CA GLU A 21 1.317 -6.206 -9.102 1.00 0.00 C ATOM 284 C GLU A 21 1.354 -6.320 -7.581 1.00 0.00 C ATOM 285 O GLU A 21 0.409 -5.930 -6.897 1.00 0.00 O ATOM 286 CB GLU A 21 1.296 -7.602 -9.729 1.00 0.00 C ATOM 287 CG GLU A 21 -0.098 -8.197 -9.842 1.00 0.00 C ATOM 288 CD GLU A 21 -0.079 -9.710 -9.951 1.00 0.00 C ATOM 289 OE1 GLU A 21 0.569 -10.230 -10.883 1.00 0.00 O ATOM 290 OE2 GLU A 21 -0.712 -10.373 -9.103 1.00 0.00 O ATOM 0 H GLU A 21 2.874 -5.815 -10.452 1.00 0.00 H new ATOM 0 HA GLU A 21 0.410 -5.673 -9.387 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.742 -7.552 -10.722 1.00 0.00 H new ATOM 0 HB3 GLU A 21 1.919 -8.268 -9.133 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.685 -7.906 -8.971 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.598 -7.780 -10.716 1.00 0.00 H new ATOM 297 N GLN A 22 2.452 -6.858 -7.060 1.00 0.00 N ATOM 298 CA GLN A 22 2.612 -7.025 -5.621 1.00 0.00 C ATOM 299 C GLN A 22 2.287 -5.730 -4.883 1.00 0.00 C ATOM 300 O GLN A 22 1.509 -5.725 -3.928 1.00 0.00 O ATOM 301 CB GLN A 22 4.038 -7.469 -5.292 1.00 0.00 C ATOM 302 CG GLN A 22 4.269 -8.960 -5.476 1.00 0.00 C ATOM 303 CD GLN A 22 5.539 -9.442 -4.804 1.00 0.00 C ATOM 304 OE1 GLN A 22 6.344 -8.642 -4.326 1.00 0.00 O ATOM 305 NE2 GLN A 22 5.726 -10.756 -4.762 1.00 0.00 N ATOM 0 H GLN A 22 3.244 -7.186 -7.613 1.00 0.00 H new ATOM 0 HA GLN A 22 1.915 -7.795 -5.291 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.735 -6.921 -5.925 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.265 -7.199 -4.261 1.00 0.00 H new ATOM 0 HG2 GLN A 22 3.418 -9.508 -5.071 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.317 -9.187 -6.541 1.00 0.00 H new ATOM 0 HE21 GLN A 22 5.033 -11.383 -5.171 1.00 0.00 H new ATOM 0 HE22 GLN A 22 6.563 -11.138 -4.321 1.00 0.00 H new ATOM 314 N LEU A 23 2.888 -4.633 -5.332 1.00 0.00 N ATOM 315 CA LEU A 23 2.664 -3.331 -4.714 1.00 0.00 C ATOM 316 C LEU A 23 1.204 -2.910 -4.847 1.00 0.00 C ATOM 317 O LEU A 23 0.512 -2.708 -3.849 1.00 0.00 O ATOM 318 CB LEU A 23 3.570 -2.278 -5.354 1.00 0.00 C ATOM 319 CG LEU A 23 5.018 -2.250 -4.862 1.00 0.00 C ATOM 320 CD1 LEU A 23 5.808 -1.172 -5.588 1.00 0.00 C ATOM 321 CD2 LEU A 23 5.065 -2.027 -3.358 1.00 0.00 C ATOM 0 H LEU A 23 3.534 -4.620 -6.121 1.00 0.00 H new ATOM 0 HA LEU A 23 2.905 -3.413 -3.654 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.577 -2.440 -6.432 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.130 -1.296 -5.182 1.00 0.00 H new ATOM 0 HG LEU A 23 5.475 -3.215 -5.081 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.836 -1.167 -5.225 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.803 -1.376 -6.659 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.353 -0.199 -5.402 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.103 -2.010 -3.025 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.591 -1.076 -3.116 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.535 -2.835 -2.854 1.00 0.00 H new ATOM 333 N ARG A 24 0.741 -2.782 -6.086 1.00 0.00 N ATOM 334 CA ARG A 24 -0.638 -2.386 -6.350 1.00 0.00 C ATOM 335 C ARG A 24 -1.587 -3.009 -5.330 1.00 0.00 C ATOM 336 O ARG A 24 -2.639 -2.450 -5.022 1.00 0.00 O ATOM 337 CB ARG A 24 -1.048 -2.800 -7.764 1.00 0.00 C ATOM 338 CG ARG A 24 -2.552 -2.805 -7.985 1.00 0.00 C ATOM 339 CD ARG A 24 -2.922 -3.509 -9.281 1.00 0.00 C ATOM 340 NE ARG A 24 -2.842 -2.613 -10.432 1.00 0.00 N ATOM 341 CZ ARG A 24 -3.292 -2.928 -11.641 1.00 0.00 C ATOM 342 NH1 ARG A 24 -3.850 -4.111 -11.857 1.00 0.00 N ATOM 343 NH2 ARG A 24 -3.183 -2.060 -12.638 1.00 0.00 N ATOM 0 H ARG A 24 1.300 -2.947 -6.923 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.701 -1.301 -6.264 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.586 -2.121 -8.481 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.656 -3.796 -7.970 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.042 -3.301 -7.147 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.921 -1.780 -8.008 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -2.256 -4.358 -9.435 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.933 -3.908 -9.201 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.417 -1.695 -10.300 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.935 -4.782 -11.093 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -4.195 -4.350 -12.787 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -2.753 -1.149 -12.477 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -3.529 -2.303 -13.566 1.00 0.00 H new ATOM 357 N VAL A 25 -1.207 -4.172 -4.810 1.00 0.00 N ATOM 358 CA VAL A 25 -2.023 -4.872 -3.825 1.00 0.00 C ATOM 359 C VAL A 25 -1.681 -4.423 -2.409 1.00 0.00 C ATOM 360 O VAL A 25 -2.535 -3.910 -1.684 1.00 0.00 O ATOM 361 CB VAL A 25 -1.841 -6.398 -3.927 1.00 0.00 C ATOM 362 CG1 VAL A 25 -2.571 -7.100 -2.792 1.00 0.00 C ATOM 363 CG2 VAL A 25 -2.325 -6.903 -5.277 1.00 0.00 C ATOM 0 H VAL A 25 -0.339 -4.649 -5.055 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.062 -4.623 -4.041 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.779 -6.627 -3.839 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.431 -8.177 -2.881 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.171 -6.760 -1.837 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.634 -6.867 -2.844 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.189 -7.983 -5.332 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -3.382 -6.664 -5.397 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.752 -6.425 -6.071 1.00 0.00 H new ATOM 373 N LEU A 26 -0.426 -4.619 -2.020 1.00 0.00 N ATOM 374 CA LEU A 26 0.031 -4.233 -0.689 1.00 0.00 C ATOM 375 C LEU A 26 -0.371 -2.797 -0.369 1.00 0.00 C ATOM 376 O LEU A 26 -0.909 -2.518 0.702 1.00 0.00 O ATOM 377 CB LEU A 26 1.550 -4.384 -0.587 1.00 0.00 C ATOM 378 CG LEU A 26 2.081 -5.817 -0.543 1.00 0.00 C ATOM 379 CD1 LEU A 26 3.467 -5.892 -1.164 1.00 0.00 C ATOM 380 CD2 LEU A 26 2.107 -6.334 0.888 1.00 0.00 C ATOM 0 H LEU A 26 0.293 -5.043 -2.607 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.444 -4.893 0.037 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.003 -3.876 -1.438 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.887 -3.865 0.310 1.00 0.00 H new ATOM 0 HG LEU A 26 1.410 -6.450 -1.124 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.829 -6.919 -1.124 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.419 -5.565 -2.203 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.149 -5.245 -0.611 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.488 -7.355 0.899 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.754 -5.699 1.493 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.097 -6.319 1.299 1.00 0.00 H new ATOM 392 N GLN A 27 -0.109 -1.892 -1.306 1.00 0.00 N ATOM 393 CA GLN A 27 -0.446 -0.485 -1.124 1.00 0.00 C ATOM 394 C GLN A 27 -1.948 -0.305 -0.934 1.00 0.00 C ATOM 395 O GLN A 27 -2.389 0.570 -0.190 1.00 0.00 O ATOM 396 CB GLN A 27 0.030 0.334 -2.325 1.00 0.00 C ATOM 397 CG GLN A 27 0.415 1.762 -1.973 1.00 0.00 C ATOM 398 CD GLN A 27 -0.758 2.720 -2.052 1.00 0.00 C ATOM 399 OE1 GLN A 27 -1.618 2.595 -2.924 1.00 0.00 O ATOM 400 NE2 GLN A 27 -0.798 3.683 -1.140 1.00 0.00 N ATOM 0 H GLN A 27 0.335 -2.108 -2.198 1.00 0.00 H new ATOM 0 HA GLN A 27 0.060 -0.129 -0.227 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.888 -0.164 -2.777 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.759 0.354 -3.077 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.830 1.784 -0.965 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.201 2.099 -2.649 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.063 3.749 -0.435 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.563 4.357 -1.144 1.00 0.00 H new ATOM 409 N ALA A 28 -2.730 -1.140 -1.612 1.00 0.00 N ATOM 410 CA ALA A 28 -4.183 -1.074 -1.516 1.00 0.00 C ATOM 411 C ALA A 28 -4.665 -1.559 -0.153 1.00 0.00 C ATOM 412 O ALA A 28 -5.752 -1.195 0.297 1.00 0.00 O ATOM 413 CB ALA A 28 -4.823 -1.893 -2.627 1.00 0.00 C ATOM 0 H ALA A 28 -2.381 -1.870 -2.233 1.00 0.00 H new ATOM 0 HA ALA A 28 -4.483 -0.032 -1.629 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -5.908 -1.835 -2.543 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.512 -1.499 -3.595 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.508 -2.933 -2.540 1.00 0.00 H new ATOM 419 N SER A 29 -3.851 -2.382 0.500 1.00 0.00 N ATOM 420 CA SER A 29 -4.198 -2.921 1.810 1.00 0.00 C ATOM 421 C SER A 29 -3.728 -1.989 2.922 1.00 0.00 C ATOM 422 O SER A 29 -4.534 -1.468 3.694 1.00 0.00 O ATOM 423 CB SER A 29 -3.578 -4.307 1.995 1.00 0.00 C ATOM 424 OG SER A 29 -4.427 -5.318 1.480 1.00 0.00 O ATOM 0 H SER A 29 -2.946 -2.690 0.143 1.00 0.00 H new ATOM 0 HA SER A 29 -5.283 -3.006 1.865 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.612 -4.347 1.491 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.393 -4.488 3.054 1.00 0.00 H new ATOM 0 HG SER A 29 -4.447 -5.261 0.502 1.00 0.00 H new ATOM 430 N PHE A 30 -2.417 -1.782 2.998 1.00 0.00 N ATOM 431 CA PHE A 30 -1.838 -0.914 4.016 1.00 0.00 C ATOM 432 C PHE A 30 -2.679 0.346 4.199 1.00 0.00 C ATOM 433 O PHE A 30 -2.834 0.847 5.313 1.00 0.00 O ATOM 434 CB PHE A 30 -0.405 -0.533 3.637 1.00 0.00 C ATOM 435 CG PHE A 30 0.127 0.642 4.406 1.00 0.00 C ATOM 436 CD1 PHE A 30 0.628 0.479 5.688 1.00 0.00 C ATOM 437 CD2 PHE A 30 0.126 1.910 3.847 1.00 0.00 C ATOM 438 CE1 PHE A 30 1.117 1.559 6.398 1.00 0.00 C ATOM 439 CE2 PHE A 30 0.615 2.994 4.553 1.00 0.00 C ATOM 440 CZ PHE A 30 1.111 2.818 5.829 1.00 0.00 C ATOM 0 H PHE A 30 -1.736 -2.204 2.367 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.824 -1.461 4.959 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.246 -1.391 3.804 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.368 -0.306 2.571 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.636 -0.503 6.137 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.261 2.053 2.849 1.00 0.00 H new ATOM 0 HE1 PHE A 30 1.503 1.419 7.397 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.609 3.977 4.106 1.00 0.00 H new ATOM 0 HZ PHE A 30 1.494 3.663 6.382 1.00 0.00 H new ATOM 450 N LEU A 31 -3.219 0.854 3.097 1.00 0.00 N ATOM 451 CA LEU A 31 -4.045 2.057 3.134 1.00 0.00 C ATOM 452 C LEU A 31 -5.253 1.860 4.044 1.00 0.00 C ATOM 453 O LEU A 31 -5.390 2.535 5.064 1.00 0.00 O ATOM 454 CB LEU A 31 -4.510 2.423 1.723 1.00 0.00 C ATOM 455 CG LEU A 31 -3.459 3.065 0.816 1.00 0.00 C ATOM 456 CD1 LEU A 31 -3.926 3.056 -0.631 1.00 0.00 C ATOM 457 CD2 LEU A 31 -3.156 4.485 1.272 1.00 0.00 C ATOM 0 H LEU A 31 -3.100 0.452 2.167 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.441 2.871 3.534 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.877 1.519 1.237 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.355 3.106 1.806 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.542 2.480 0.884 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.166 3.517 -1.262 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -4.091 2.028 -0.954 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.857 3.617 -0.716 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.406 4.926 0.615 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -4.067 5.082 1.234 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.777 4.466 2.294 1.00 0.00 H new ATOM 469 N ASN A 32 -6.125 0.930 3.669 1.00 0.00 N ATOM 470 CA ASN A 32 -7.321 0.643 4.453 1.00 0.00 C ATOM 471 C ASN A 32 -6.988 0.555 5.940 1.00 0.00 C ATOM 472 O ASN A 32 -7.540 1.295 6.755 1.00 0.00 O ATOM 473 CB ASN A 32 -7.962 -0.665 3.985 1.00 0.00 C ATOM 474 CG ASN A 32 -9.149 -1.065 4.839 1.00 0.00 C ATOM 475 OD1 ASN A 32 -10.216 -0.456 4.763 1.00 0.00 O ATOM 476 ND2 ASN A 32 -8.968 -2.095 5.658 1.00 0.00 N ATOM 0 H ASN A 32 -6.026 0.362 2.827 1.00 0.00 H new ATOM 0 HA ASN A 32 -8.027 1.460 4.304 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -8.283 -0.559 2.949 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -7.217 -1.460 4.008 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -9.731 -2.411 6.257 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -8.066 -2.570 5.688 1.00 0.00 H new ATOM 483 N SER A 33 -6.082 -0.354 6.286 1.00 0.00 N ATOM 484 CA SER A 33 -5.678 -0.541 7.674 1.00 0.00 C ATOM 485 C SER A 33 -4.158 -0.560 7.800 1.00 0.00 C ATOM 486 O SER A 33 -3.523 -1.599 7.623 1.00 0.00 O ATOM 487 CB SER A 33 -6.264 -1.842 8.227 1.00 0.00 C ATOM 488 OG SER A 33 -7.638 -1.692 8.537 1.00 0.00 O ATOM 0 H SER A 33 -5.614 -0.973 5.624 1.00 0.00 H new ATOM 0 HA SER A 33 -6.062 0.298 8.255 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.138 -2.641 7.496 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.717 -2.140 9.121 1.00 0.00 H new ATOM 0 HG SER A 33 -7.989 -2.538 8.887 1.00 0.00 H new ATOM 494 N SER A 34 -3.581 0.598 8.106 1.00 0.00 N ATOM 495 CA SER A 34 -2.135 0.716 8.252 1.00 0.00 C ATOM 496 C SER A 34 -1.572 -0.453 9.054 1.00 0.00 C ATOM 497 O SER A 34 -0.583 -1.072 8.660 1.00 0.00 O ATOM 498 CB SER A 34 -1.777 2.037 8.936 1.00 0.00 C ATOM 499 OG SER A 34 -2.437 2.161 10.184 1.00 0.00 O ATOM 0 H SER A 34 -4.093 1.467 8.258 1.00 0.00 H new ATOM 0 HA SER A 34 -1.692 0.698 7.256 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.699 2.093 9.084 1.00 0.00 H new ATOM 0 HB3 SER A 34 -2.053 2.871 8.291 1.00 0.00 H new ATOM 0 HG SER A 34 -2.190 3.013 10.601 1.00 0.00 H new ATOM 505 N VAL A 35 -2.210 -0.751 10.181 1.00 0.00 N ATOM 506 CA VAL A 35 -1.775 -1.847 11.039 1.00 0.00 C ATOM 507 C VAL A 35 -2.216 -3.194 10.477 1.00 0.00 C ATOM 508 O VAL A 35 -3.370 -3.595 10.632 1.00 0.00 O ATOM 509 CB VAL A 35 -2.327 -1.694 12.469 1.00 0.00 C ATOM 510 CG1 VAL A 35 -1.887 -2.861 13.340 1.00 0.00 C ATOM 511 CG2 VAL A 35 -1.883 -0.370 13.072 1.00 0.00 C ATOM 0 H VAL A 35 -3.030 -0.249 10.521 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.686 -1.810 11.072 1.00 0.00 H new ATOM 0 HB VAL A 35 -3.416 -1.699 12.422 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -2.287 -2.735 14.346 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -2.260 -3.793 12.915 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.798 -2.892 13.383 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -2.282 -0.278 14.082 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -0.794 -0.333 13.107 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -2.254 0.452 12.459 1.00 0.00 H new ATOM 521 N LEU A 36 -1.291 -3.888 9.824 1.00 0.00 N ATOM 522 CA LEU A 36 -1.584 -5.191 9.238 1.00 0.00 C ATOM 523 C LEU A 36 -2.301 -6.090 10.240 1.00 0.00 C ATOM 524 O LEU A 36 -2.064 -6.007 11.446 1.00 0.00 O ATOM 525 CB LEU A 36 -0.292 -5.862 8.767 1.00 0.00 C ATOM 526 CG LEU A 36 -0.454 -6.979 7.735 1.00 0.00 C ATOM 527 CD1 LEU A 36 -0.946 -6.416 6.411 1.00 0.00 C ATOM 528 CD2 LEU A 36 0.859 -7.725 7.546 1.00 0.00 C ATOM 0 H LEU A 36 -0.332 -3.570 9.687 1.00 0.00 H new ATOM 0 HA LEU A 36 -2.240 -5.038 8.381 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.359 -5.096 8.345 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.220 -6.271 9.638 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.199 -7.684 8.105 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.055 -7.226 5.689 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -1.910 -5.929 6.558 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.226 -5.689 6.035 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.725 -8.516 6.808 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.625 -7.031 7.199 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.169 -8.163 8.495 1.00 0.00 H new ATOM 540 N THR A 37 -3.178 -6.951 9.734 1.00 0.00 N ATOM 541 CA THR A 37 -3.929 -7.866 10.584 1.00 0.00 C ATOM 542 C THR A 37 -3.774 -9.307 10.111 1.00 0.00 C ATOM 543 O THR A 37 -3.829 -9.587 8.914 1.00 0.00 O ATOM 544 CB THR A 37 -5.426 -7.505 10.613 1.00 0.00 C ATOM 545 OG1 THR A 37 -5.972 -7.572 9.291 1.00 0.00 O ATOM 546 CG2 THR A 37 -5.635 -6.111 11.185 1.00 0.00 C ATOM 0 H THR A 37 -3.386 -7.034 8.739 1.00 0.00 H new ATOM 0 HA THR A 37 -3.521 -7.771 11.590 1.00 0.00 H new ATOM 0 HB THR A 37 -5.938 -8.223 11.253 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.924 -7.343 9.318 1.00 0.00 H new ATOM 0 HG21 THR A 37 -6.700 -5.878 11.196 1.00 0.00 H new ATOM 0 HG22 THR A 37 -5.245 -6.073 12.202 1.00 0.00 H new ATOM 0 HG23 THR A 37 -5.110 -5.382 10.568 1.00 0.00 H new ATOM 554 N ASP A 38 -3.582 -10.218 11.059 1.00 0.00 N ATOM 555 CA ASP A 38 -3.421 -11.632 10.739 1.00 0.00 C ATOM 556 C ASP A 38 -4.304 -12.026 9.559 1.00 0.00 C ATOM 557 O ASP A 38 -3.922 -12.858 8.737 1.00 0.00 O ATOM 558 CB ASP A 38 -3.761 -12.494 11.956 1.00 0.00 C ATOM 559 CG ASP A 38 -2.578 -12.673 12.887 1.00 0.00 C ATOM 560 OD1 ASP A 38 -2.406 -11.834 13.795 1.00 0.00 O ATOM 561 OD2 ASP A 38 -1.823 -13.652 12.706 1.00 0.00 O ATOM 0 H ASP A 38 -3.534 -10.003 12.055 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.380 -11.801 10.463 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -4.585 -12.036 12.504 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -4.107 -13.472 11.620 1.00 0.00 H new ATOM 566 N GLU A 39 -5.486 -11.423 9.483 1.00 0.00 N ATOM 567 CA GLU A 39 -6.424 -11.713 8.405 1.00 0.00 C ATOM 568 C GLU A 39 -5.901 -11.183 7.073 1.00 0.00 C ATOM 569 O GLU A 39 -5.654 -11.950 6.143 1.00 0.00 O ATOM 570 CB GLU A 39 -7.792 -11.098 8.709 1.00 0.00 C ATOM 571 CG GLU A 39 -8.651 -10.885 7.474 1.00 0.00 C ATOM 572 CD GLU A 39 -10.135 -10.935 7.781 1.00 0.00 C ATOM 573 OE1 GLU A 39 -10.525 -11.672 8.711 1.00 0.00 O ATOM 574 OE2 GLU A 39 -10.907 -10.238 7.090 1.00 0.00 O ATOM 0 H GLU A 39 -5.817 -10.731 10.155 1.00 0.00 H new ATOM 0 HA GLU A 39 -6.529 -12.795 8.331 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -8.325 -11.745 9.405 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -7.648 -10.141 9.210 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -8.408 -9.920 7.029 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -8.411 -11.647 6.733 1.00 0.00 H new ATOM 581 N GLU A 40 -5.736 -9.867 6.989 1.00 0.00 N ATOM 582 CA GLU A 40 -5.244 -9.235 5.771 1.00 0.00 C ATOM 583 C GLU A 40 -3.927 -9.863 5.326 1.00 0.00 C ATOM 584 O GLU A 40 -3.767 -10.241 4.164 1.00 0.00 O ATOM 585 CB GLU A 40 -5.057 -7.732 5.989 1.00 0.00 C ATOM 586 CG GLU A 40 -4.444 -7.015 4.798 1.00 0.00 C ATOM 587 CD GLU A 40 -5.437 -6.800 3.672 1.00 0.00 C ATOM 588 OE1 GLU A 40 -5.642 -7.739 2.875 1.00 0.00 O ATOM 589 OE2 GLU A 40 -6.009 -5.693 3.589 1.00 0.00 O ATOM 0 H GLU A 40 -5.936 -9.218 7.750 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.985 -9.392 4.987 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.024 -7.283 6.214 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.423 -7.576 6.862 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.053 -6.050 5.121 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -3.598 -7.594 4.426 1.00 0.00 H new ATOM 596 N LEU A 41 -2.985 -9.971 6.257 1.00 0.00 N ATOM 597 CA LEU A 41 -1.681 -10.553 5.962 1.00 0.00 C ATOM 598 C LEU A 41 -1.820 -11.769 5.051 1.00 0.00 C ATOM 599 O LEU A 41 -1.242 -11.813 3.966 1.00 0.00 O ATOM 600 CB LEU A 41 -0.973 -10.951 7.258 1.00 0.00 C ATOM 601 CG LEU A 41 0.544 -11.119 7.170 1.00 0.00 C ATOM 602 CD1 LEU A 41 1.143 -11.298 8.556 1.00 0.00 C ATOM 603 CD2 LEU A 41 0.899 -12.299 6.277 1.00 0.00 C ATOM 0 H LEU A 41 -3.100 -9.663 7.222 1.00 0.00 H new ATOM 0 HA LEU A 41 -1.084 -9.801 5.445 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.192 -10.197 8.014 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.402 -11.889 7.610 1.00 0.00 H new ATOM 0 HG LEU A 41 0.965 -10.216 6.729 1.00 0.00 H new ATOM 0 HD11 LEU A 41 2.223 -11.416 8.473 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.919 -10.422 9.165 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.716 -12.184 9.025 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.983 -12.404 6.226 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.466 -13.210 6.689 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.503 -12.129 5.276 1.00 0.00 H new ATOM 615 N ASN A 42 -2.593 -12.752 5.500 1.00 0.00 N ATOM 616 CA ASN A 42 -2.810 -13.969 4.725 1.00 0.00 C ATOM 617 C ASN A 42 -3.206 -13.635 3.290 1.00 0.00 C ATOM 618 O ASN A 42 -2.463 -13.915 2.349 1.00 0.00 O ATOM 619 CB ASN A 42 -3.893 -14.828 5.379 1.00 0.00 C ATOM 620 CG ASN A 42 -3.351 -15.681 6.510 1.00 0.00 C ATOM 621 OD1 ASN A 42 -2.217 -16.157 6.454 1.00 0.00 O ATOM 622 ND2 ASN A 42 -4.161 -15.877 7.543 1.00 0.00 N ATOM 0 H ASN A 42 -3.080 -12.730 6.396 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.875 -14.530 4.704 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -4.683 -14.182 5.761 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -4.345 -15.473 4.626 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -3.851 -16.442 8.334 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -5.093 -15.463 7.546 1.00 0.00 H new ATOM 629 N ARG A 43 -4.381 -13.036 3.130 1.00 0.00 N ATOM 630 CA ARG A 43 -4.877 -12.665 1.811 1.00 0.00 C ATOM 631 C ARG A 43 -3.733 -12.212 0.908 1.00 0.00 C ATOM 632 O ARG A 43 -3.551 -12.737 -0.192 1.00 0.00 O ATOM 633 CB ARG A 43 -5.919 -11.551 1.928 1.00 0.00 C ATOM 634 CG ARG A 43 -6.982 -11.594 0.842 1.00 0.00 C ATOM 635 CD ARG A 43 -7.505 -10.203 0.520 1.00 0.00 C ATOM 636 NE ARG A 43 -8.484 -9.745 1.501 1.00 0.00 N ATOM 637 CZ ARG A 43 -9.709 -10.249 1.608 1.00 0.00 C ATOM 638 NH1 ARG A 43 -10.102 -11.222 0.798 1.00 0.00 N ATOM 639 NH2 ARG A 43 -10.543 -9.779 2.527 1.00 0.00 N ATOM 0 H ARG A 43 -5.008 -12.797 3.898 1.00 0.00 H new ATOM 0 HA ARG A 43 -5.343 -13.544 1.366 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -6.404 -11.619 2.902 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -5.413 -10.586 1.891 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -6.566 -12.045 -0.059 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -7.807 -12.229 1.164 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -6.671 -9.502 0.485 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -7.959 -10.207 -0.471 1.00 0.00 H new ATOM 0 HE ARG A 43 -8.213 -8.997 2.139 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -9.464 -11.586 0.090 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -11.043 -11.607 0.882 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -10.244 -9.030 3.152 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -11.483 -10.166 2.608 1.00 0.00 H new ATOM 653 N LEU A 44 -2.966 -11.235 1.378 1.00 0.00 N ATOM 654 CA LEU A 44 -1.840 -10.711 0.614 1.00 0.00 C ATOM 655 C LEU A 44 -0.821 -11.809 0.324 1.00 0.00 C ATOM 656 O LEU A 44 -0.305 -11.912 -0.789 1.00 0.00 O ATOM 657 CB LEU A 44 -1.170 -9.566 1.375 1.00 0.00 C ATOM 658 CG LEU A 44 -2.083 -8.412 1.791 1.00 0.00 C ATOM 659 CD1 LEU A 44 -1.303 -7.373 2.582 1.00 0.00 C ATOM 660 CD2 LEU A 44 -2.731 -7.778 0.569 1.00 0.00 C ATOM 0 H LEU A 44 -3.103 -10.789 2.285 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.221 -10.334 -0.335 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -0.704 -9.976 2.271 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -0.369 -9.164 0.755 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.871 -8.810 2.431 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -1.969 -6.559 2.870 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.886 -7.835 3.477 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.494 -6.979 1.967 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -3.377 -6.959 0.884 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.957 -7.395 -0.096 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.324 -8.526 0.042 1.00 0.00 H new ATOM 672 N ARG A 45 -0.537 -12.627 1.331 1.00 0.00 N ATOM 673 CA ARG A 45 0.419 -13.718 1.184 1.00 0.00 C ATOM 674 C ARG A 45 0.131 -14.526 -0.078 1.00 0.00 C ATOM 675 O ARG A 45 1.023 -15.167 -0.633 1.00 0.00 O ATOM 676 CB ARG A 45 0.375 -14.632 2.410 1.00 0.00 C ATOM 677 CG ARG A 45 1.702 -15.307 2.714 1.00 0.00 C ATOM 678 CD ARG A 45 1.689 -15.972 4.082 1.00 0.00 C ATOM 679 NE ARG A 45 1.104 -17.309 4.035 1.00 0.00 N ATOM 680 CZ ARG A 45 1.777 -18.393 3.667 1.00 0.00 C ATOM 681 NH1 ARG A 45 3.052 -18.298 3.317 1.00 0.00 N ATOM 682 NH2 ARG A 45 1.175 -19.575 3.649 1.00 0.00 N ATOM 0 H ARG A 45 -0.955 -12.555 2.258 1.00 0.00 H new ATOM 0 HA ARG A 45 1.416 -13.286 1.098 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.067 -14.048 3.277 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -0.385 -15.398 2.255 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.916 -16.052 1.948 1.00 0.00 H new ATOM 0 HG3 ARG A 45 2.504 -14.570 2.674 1.00 0.00 H new ATOM 0 HD2 ARG A 45 2.708 -16.035 4.464 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.125 -15.354 4.780 1.00 0.00 H new ATOM 0 HE ARG A 45 0.125 -17.416 4.299 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.518 -17.391 3.330 1.00 0.00 H new ATOM 0 HH12 ARG A 45 3.567 -19.132 3.035 1.00 0.00 H new ATOM 0 HH21 ARG A 45 0.194 -19.652 3.918 1.00 0.00 H new ATOM 0 HH22 ARG A 45 1.693 -20.407 3.366 1.00 0.00 H new ATOM 696 N ALA A 46 -1.120 -14.492 -0.524 1.00 0.00 N ATOM 697 CA ALA A 46 -1.525 -15.220 -1.720 1.00 0.00 C ATOM 698 C ALA A 46 -1.561 -14.300 -2.936 1.00 0.00 C ATOM 699 O ALA A 46 -1.099 -14.667 -4.016 1.00 0.00 O ATOM 700 CB ALA A 46 -2.884 -15.870 -1.507 1.00 0.00 C ATOM 0 H ALA A 46 -1.871 -13.968 -0.075 1.00 0.00 H new ATOM 0 HA ALA A 46 -0.787 -16.000 -1.909 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.174 -16.410 -2.408 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.828 -16.565 -0.669 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.625 -15.101 -1.291 1.00 0.00 H new ATOM 706 N GLN A 47 -2.113 -13.105 -2.753 1.00 0.00 N ATOM 707 CA GLN A 47 -2.210 -12.135 -3.836 1.00 0.00 C ATOM 708 C GLN A 47 -0.828 -11.648 -4.257 1.00 0.00 C ATOM 709 O GLN A 47 -0.444 -11.764 -5.422 1.00 0.00 O ATOM 710 CB GLN A 47 -3.074 -10.947 -3.409 1.00 0.00 C ATOM 711 CG GLN A 47 -4.504 -11.327 -3.063 1.00 0.00 C ATOM 712 CD GLN A 47 -5.106 -12.301 -4.058 1.00 0.00 C ATOM 713 OE1 GLN A 47 -5.088 -13.513 -3.845 1.00 0.00 O ATOM 714 NE2 GLN A 47 -5.643 -11.774 -5.152 1.00 0.00 N ATOM 0 H GLN A 47 -2.500 -12.786 -1.865 1.00 0.00 H new ATOM 0 HA GLN A 47 -2.677 -12.627 -4.689 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -2.615 -10.467 -2.544 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -3.087 -10.211 -4.213 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.528 -11.770 -2.067 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -5.117 -10.426 -3.026 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -5.636 -10.763 -5.288 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -6.063 -12.380 -5.857 1.00 0.00 H new ATOM 723 N THR A 48 -0.081 -11.103 -3.302 1.00 0.00 N ATOM 724 CA THR A 48 1.259 -10.598 -3.573 1.00 0.00 C ATOM 725 C THR A 48 2.268 -11.736 -3.665 1.00 0.00 C ATOM 726 O THR A 48 3.439 -11.519 -3.975 1.00 0.00 O ATOM 727 CB THR A 48 1.716 -9.607 -2.486 1.00 0.00 C ATOM 728 OG1 THR A 48 1.888 -10.292 -1.240 1.00 0.00 O ATOM 729 CG2 THR A 48 0.705 -8.483 -2.317 1.00 0.00 C ATOM 0 H THR A 48 -0.382 -11.000 -2.333 1.00 0.00 H new ATOM 0 HA THR A 48 1.214 -10.080 -4.531 1.00 0.00 H new ATOM 0 HB THR A 48 2.667 -9.174 -2.797 1.00 0.00 H new ATOM 0 HG1 THR A 48 1.112 -10.867 -1.073 1.00 0.00 H new ATOM 0 HG21 THR A 48 1.050 -7.796 -1.544 1.00 0.00 H new ATOM 0 HG22 THR A 48 0.598 -7.945 -3.259 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.259 -8.901 -2.027 1.00 0.00 H new ATOM 737 N LYS A 49 1.807 -12.953 -3.393 1.00 0.00 N ATOM 738 CA LYS A 49 2.668 -14.128 -3.447 1.00 0.00 C ATOM 739 C LYS A 49 3.961 -13.890 -2.672 1.00 0.00 C ATOM 740 O LYS A 49 5.021 -14.394 -3.044 1.00 0.00 O ATOM 741 CB LYS A 49 2.991 -14.484 -4.900 1.00 0.00 C ATOM 742 CG LYS A 49 1.758 -14.706 -5.759 1.00 0.00 C ATOM 743 CD LYS A 49 1.264 -16.140 -5.665 1.00 0.00 C ATOM 744 CE LYS A 49 0.231 -16.445 -6.739 1.00 0.00 C ATOM 745 NZ LYS A 49 0.856 -16.601 -8.082 1.00 0.00 N ATOM 0 H LYS A 49 0.841 -13.151 -3.133 1.00 0.00 H new ATOM 0 HA LYS A 49 2.135 -14.959 -2.986 1.00 0.00 H new ATOM 0 HB2 LYS A 49 3.589 -13.684 -5.337 1.00 0.00 H new ATOM 0 HB3 LYS A 49 3.603 -15.386 -4.917 1.00 0.00 H new ATOM 0 HG2 LYS A 49 0.967 -14.026 -5.444 1.00 0.00 H new ATOM 0 HG3 LYS A 49 1.989 -14.467 -6.797 1.00 0.00 H new ATOM 0 HD2 LYS A 49 2.107 -16.824 -5.765 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.829 -16.312 -4.681 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -0.304 -17.358 -6.479 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -0.506 -15.642 -6.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 0.152 -16.972 -8.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 1.198 -15.677 -8.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 1.655 -17.263 -8.018 1.00 0.00 H new ATOM 759 N LEU A 50 3.865 -13.122 -1.593 1.00 0.00 N ATOM 760 CA LEU A 50 5.027 -12.820 -0.764 1.00 0.00 C ATOM 761 C LEU A 50 4.955 -13.563 0.566 1.00 0.00 C ATOM 762 O LEU A 50 3.999 -14.292 0.833 1.00 0.00 O ATOM 763 CB LEU A 50 5.121 -11.313 -0.514 1.00 0.00 C ATOM 764 CG LEU A 50 5.904 -10.509 -1.553 1.00 0.00 C ATOM 765 CD1 LEU A 50 5.891 -9.029 -1.203 1.00 0.00 C ATOM 766 CD2 LEU A 50 7.333 -11.021 -1.659 1.00 0.00 C ATOM 0 H LEU A 50 2.995 -12.697 -1.271 1.00 0.00 H new ATOM 0 HA LEU A 50 5.919 -13.151 -1.296 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.110 -10.910 -0.459 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.581 -11.154 0.461 1.00 0.00 H new ATOM 0 HG LEU A 50 5.421 -10.637 -2.522 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.453 -8.473 -1.953 1.00 0.00 H new ATOM 0 HD12 LEU A 50 4.862 -8.670 -1.180 1.00 0.00 H new ATOM 0 HD13 LEU A 50 6.349 -8.882 -0.225 1.00 0.00 H new ATOM 0 HD21 LEU A 50 7.875 -10.437 -2.403 1.00 0.00 H new ATOM 0 HD22 LEU A 50 7.827 -10.924 -0.692 1.00 0.00 H new ATOM 0 HD23 LEU A 50 7.323 -12.069 -1.958 1.00 0.00 H new ATOM 778 N THR A 51 5.973 -13.373 1.400 1.00 0.00 N ATOM 779 CA THR A 51 6.026 -14.025 2.703 1.00 0.00 C ATOM 780 C THR A 51 5.687 -13.046 3.821 1.00 0.00 C ATOM 781 O THR A 51 6.060 -11.874 3.767 1.00 0.00 O ATOM 782 CB THR A 51 7.416 -14.632 2.972 1.00 0.00 C ATOM 783 OG1 THR A 51 7.436 -15.259 4.259 1.00 0.00 O ATOM 784 CG2 THR A 51 8.496 -13.563 2.905 1.00 0.00 C ATOM 0 H THR A 51 6.772 -12.773 1.196 1.00 0.00 H new ATOM 0 HA THR A 51 5.286 -14.825 2.686 1.00 0.00 H new ATOM 0 HB THR A 51 7.618 -15.377 2.203 1.00 0.00 H new ATOM 0 HG1 THR A 51 7.484 -16.232 4.148 1.00 0.00 H new ATOM 0 HG21 THR A 51 9.469 -14.016 3.098 1.00 0.00 H new ATOM 0 HG22 THR A 51 8.498 -13.109 1.914 1.00 0.00 H new ATOM 0 HG23 THR A 51 8.297 -12.797 3.655 1.00 0.00 H new ATOM 792 N ARG A 52 4.979 -13.534 4.834 1.00 0.00 N ATOM 793 CA ARG A 52 4.589 -12.701 5.966 1.00 0.00 C ATOM 794 C ARG A 52 5.702 -11.722 6.328 1.00 0.00 C ATOM 795 O ARG A 52 5.538 -10.508 6.206 1.00 0.00 O ATOM 796 CB ARG A 52 4.248 -13.573 7.175 1.00 0.00 C ATOM 797 CG ARG A 52 5.194 -14.748 7.364 1.00 0.00 C ATOM 798 CD ARG A 52 4.487 -15.936 7.999 1.00 0.00 C ATOM 799 NE ARG A 52 4.105 -15.669 9.383 1.00 0.00 N ATOM 800 CZ ARG A 52 4.973 -15.610 10.387 1.00 0.00 C ATOM 801 NH1 ARG A 52 6.266 -15.798 10.162 1.00 0.00 N ATOM 802 NH2 ARG A 52 4.548 -15.363 11.620 1.00 0.00 N ATOM 0 H ARG A 52 4.663 -14.502 4.894 1.00 0.00 H new ATOM 0 HA ARG A 52 3.706 -12.131 5.679 1.00 0.00 H new ATOM 0 HB2 ARG A 52 4.264 -12.956 8.074 1.00 0.00 H new ATOM 0 HB3 ARG A 52 3.231 -13.950 7.065 1.00 0.00 H new ATOM 0 HG2 ARG A 52 5.608 -15.042 6.399 1.00 0.00 H new ATOM 0 HG3 ARG A 52 6.032 -14.444 7.991 1.00 0.00 H new ATOM 0 HD2 ARG A 52 3.598 -16.182 7.418 1.00 0.00 H new ATOM 0 HD3 ARG A 52 5.141 -16.808 7.965 1.00 0.00 H new ATOM 0 HE ARG A 52 3.118 -15.520 9.590 1.00 0.00 H new ATOM 0 HH11 ARG A 52 6.597 -15.989 9.216 1.00 0.00 H new ATOM 0 HH12 ARG A 52 6.930 -15.752 10.935 1.00 0.00 H new ATOM 0 HH21 ARG A 52 3.554 -15.218 11.797 1.00 0.00 H new ATOM 0 HH22 ARG A 52 5.215 -15.318 12.390 1.00 0.00 H new ATOM 816 N ARG A 53 6.832 -12.258 6.776 1.00 0.00 N ATOM 817 CA ARG A 53 7.971 -11.432 7.158 1.00 0.00 C ATOM 818 C ARG A 53 8.065 -10.193 6.274 1.00 0.00 C ATOM 819 O ARG A 53 7.892 -9.069 6.744 1.00 0.00 O ATOM 820 CB ARG A 53 9.268 -12.239 7.063 1.00 0.00 C ATOM 821 CG ARG A 53 9.316 -13.177 5.869 1.00 0.00 C ATOM 822 CD ARG A 53 10.137 -14.421 6.170 1.00 0.00 C ATOM 823 NE ARG A 53 10.008 -15.430 5.122 1.00 0.00 N ATOM 824 CZ ARG A 53 10.923 -16.362 4.882 1.00 0.00 C ATOM 825 NH1 ARG A 53 12.028 -16.414 5.613 1.00 0.00 N ATOM 826 NH2 ARG A 53 10.734 -17.245 3.910 1.00 0.00 N ATOM 0 H ARG A 53 6.984 -13.261 6.883 1.00 0.00 H new ATOM 0 HA ARG A 53 7.825 -11.111 8.189 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.111 -11.550 7.007 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.392 -12.821 7.976 1.00 0.00 H new ATOM 0 HG2 ARG A 53 8.302 -13.467 5.592 1.00 0.00 H new ATOM 0 HG3 ARG A 53 9.744 -12.656 5.013 1.00 0.00 H new ATOM 0 HD2 ARG A 53 11.186 -14.145 6.280 1.00 0.00 H new ATOM 0 HD3 ARG A 53 9.817 -14.845 7.122 1.00 0.00 H new ATOM 0 HE ARG A 53 9.169 -15.418 4.542 1.00 0.00 H new ATOM 0 HH11 ARG A 53 12.177 -15.737 6.362 1.00 0.00 H new ATOM 0 HH12 ARG A 53 12.729 -17.131 5.427 1.00 0.00 H new ATOM 0 HH21 ARG A 53 9.885 -17.209 3.346 1.00 0.00 H new ATOM 0 HH22 ARG A 53 11.438 -17.960 3.727 1.00 0.00 H new ATOM 840 N GLU A 54 8.339 -10.407 4.991 1.00 0.00 N ATOM 841 CA GLU A 54 8.457 -9.306 4.041 1.00 0.00 C ATOM 842 C GLU A 54 7.274 -8.350 4.167 1.00 0.00 C ATOM 843 O GLU A 54 7.447 -7.169 4.469 1.00 0.00 O ATOM 844 CB GLU A 54 8.543 -9.843 2.611 1.00 0.00 C ATOM 845 CG GLU A 54 9.966 -10.089 2.138 1.00 0.00 C ATOM 846 CD GLU A 54 10.039 -10.431 0.663 1.00 0.00 C ATOM 847 OE1 GLU A 54 9.603 -11.539 0.287 1.00 0.00 O ATOM 848 OE2 GLU A 54 10.533 -9.589 -0.117 1.00 0.00 O ATOM 0 H GLU A 54 8.483 -11.332 4.585 1.00 0.00 H new ATOM 0 HA GLU A 54 9.371 -8.758 4.271 1.00 0.00 H new ATOM 0 HB2 GLU A 54 7.982 -10.775 2.548 1.00 0.00 H new ATOM 0 HB3 GLU A 54 8.062 -9.135 1.936 1.00 0.00 H new ATOM 0 HG2 GLU A 54 10.568 -9.201 2.332 1.00 0.00 H new ATOM 0 HG3 GLU A 54 10.402 -10.902 2.718 1.00 0.00 H new ATOM 855 N ILE A 55 6.074 -8.870 3.933 1.00 0.00 N ATOM 856 CA ILE A 55 4.863 -8.064 4.020 1.00 0.00 C ATOM 857 C ILE A 55 4.840 -7.243 5.305 1.00 0.00 C ATOM 858 O ILE A 55 4.883 -6.013 5.269 1.00 0.00 O ATOM 859 CB ILE A 55 3.598 -8.940 3.962 1.00 0.00 C ATOM 860 CG1 ILE A 55 3.569 -9.747 2.662 1.00 0.00 C ATOM 861 CG2 ILE A 55 2.350 -8.079 4.085 1.00 0.00 C ATOM 862 CD1 ILE A 55 2.461 -10.776 2.613 1.00 0.00 C ATOM 0 H ILE A 55 5.915 -9.846 3.682 1.00 0.00 H new ATOM 0 HA ILE A 55 4.869 -7.392 3.162 1.00 0.00 H new ATOM 0 HB ILE A 55 3.618 -9.637 4.800 1.00 0.00 H new ATOM 0 HG12 ILE A 55 3.455 -9.062 1.822 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.527 -10.251 2.535 1.00 0.00 H new ATOM 0 HG21 ILE A 55 1.465 -8.713 4.042 1.00 0.00 H new ATOM 0 HG22 ILE A 55 2.368 -7.545 5.035 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.321 -7.360 3.266 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.502 -11.310 1.663 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.585 -11.484 3.433 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.497 -10.277 2.708 1.00 0.00 H new ATOM 874 N ASP A 56 4.774 -7.932 6.439 1.00 0.00 N ATOM 875 CA ASP A 56 4.748 -7.267 7.737 1.00 0.00 C ATOM 876 C ASP A 56 5.701 -6.075 7.756 1.00 0.00 C ATOM 877 O ASP A 56 5.284 -4.938 7.972 1.00 0.00 O ATOM 878 CB ASP A 56 5.122 -8.252 8.846 1.00 0.00 C ATOM 879 CG ASP A 56 5.699 -7.559 10.065 1.00 0.00 C ATOM 880 OD1 ASP A 56 6.866 -7.121 10.001 1.00 0.00 O ATOM 881 OD2 ASP A 56 4.983 -7.456 11.083 1.00 0.00 O ATOM 0 H ASP A 56 4.738 -8.950 6.486 1.00 0.00 H new ATOM 0 HA ASP A 56 3.735 -6.903 7.911 1.00 0.00 H new ATOM 0 HB2 ASP A 56 4.238 -8.819 9.138 1.00 0.00 H new ATOM 0 HB3 ASP A 56 5.847 -8.969 8.462 1.00 0.00 H new ATOM 886 N ALA A 57 6.982 -6.345 7.529 1.00 0.00 N ATOM 887 CA ALA A 57 7.994 -5.295 7.518 1.00 0.00 C ATOM 888 C ALA A 57 7.574 -4.137 6.620 1.00 0.00 C ATOM 889 O ALA A 57 7.591 -2.978 7.037 1.00 0.00 O ATOM 890 CB ALA A 57 9.333 -5.857 7.066 1.00 0.00 C ATOM 0 H ALA A 57 7.344 -7.282 7.350 1.00 0.00 H new ATOM 0 HA ALA A 57 8.097 -4.914 8.534 1.00 0.00 H new ATOM 0 HB1 ALA A 57 10.079 -5.062 7.063 1.00 0.00 H new ATOM 0 HB2 ALA A 57 9.646 -6.646 7.750 1.00 0.00 H new ATOM 0 HB3 ALA A 57 9.235 -6.267 6.061 1.00 0.00 H new ATOM 896 N TRP A 58 7.197 -4.457 5.388 1.00 0.00 N ATOM 897 CA TRP A 58 6.773 -3.441 4.430 1.00 0.00 C ATOM 898 C TRP A 58 5.788 -2.468 5.069 1.00 0.00 C ATOM 899 O TRP A 58 6.049 -1.267 5.148 1.00 0.00 O ATOM 900 CB TRP A 58 6.136 -4.100 3.206 1.00 0.00 C ATOM 901 CG TRP A 58 5.911 -3.148 2.069 1.00 0.00 C ATOM 902 CD1 TRP A 58 6.810 -2.801 1.102 1.00 0.00 C ATOM 903 CD2 TRP A 58 4.711 -2.422 1.785 1.00 0.00 C ATOM 904 NE1 TRP A 58 6.240 -1.902 0.232 1.00 0.00 N ATOM 905 CE2 TRP A 58 4.953 -1.654 0.629 1.00 0.00 C ATOM 906 CE3 TRP A 58 3.455 -2.347 2.392 1.00 0.00 C ATOM 907 CZ2 TRP A 58 3.985 -0.822 0.072 1.00 0.00 C ATOM 908 CZ3 TRP A 58 2.495 -1.521 1.839 1.00 0.00 C ATOM 909 CH2 TRP A 58 2.764 -0.768 0.688 1.00 0.00 C ATOM 0 H TRP A 58 7.176 -5.411 5.028 1.00 0.00 H new ATOM 0 HA TRP A 58 7.655 -2.882 4.116 1.00 0.00 H new ATOM 0 HB2 TRP A 58 6.775 -4.915 2.867 1.00 0.00 H new ATOM 0 HB3 TRP A 58 5.182 -4.542 3.495 1.00 0.00 H new ATOM 0 HD1 TRP A 58 7.820 -3.177 1.031 1.00 0.00 H new ATOM 0 HE1 TRP A 58 6.701 -1.487 -0.578 1.00 0.00 H new ATOM 0 HE3 TRP A 58 3.238 -2.925 3.278 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 4.190 -0.240 -0.814 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 1.521 -1.455 2.301 1.00 0.00 H new ATOM 0 HH2 TRP A 58 1.992 -0.132 0.279 1.00 0.00 H new ATOM 920 N PHE A 59 4.656 -2.993 5.526 1.00 0.00 N ATOM 921 CA PHE A 59 3.632 -2.170 6.157 1.00 0.00 C ATOM 922 C PHE A 59 4.242 -1.264 7.223 1.00 0.00 C ATOM 923 O PHE A 59 4.011 -0.055 7.234 1.00 0.00 O ATOM 924 CB PHE A 59 2.550 -3.054 6.782 1.00 0.00 C ATOM 925 CG PHE A 59 1.511 -3.514 5.800 1.00 0.00 C ATOM 926 CD1 PHE A 59 1.876 -4.231 4.671 1.00 0.00 C ATOM 927 CD2 PHE A 59 0.171 -3.231 6.005 1.00 0.00 C ATOM 928 CE1 PHE A 59 0.922 -4.656 3.766 1.00 0.00 C ATOM 929 CE2 PHE A 59 -0.788 -3.654 5.103 1.00 0.00 C ATOM 930 CZ PHE A 59 -0.411 -4.368 3.982 1.00 0.00 C ATOM 0 H PHE A 59 4.425 -3.985 5.471 1.00 0.00 H new ATOM 0 HA PHE A 59 3.181 -1.544 5.388 1.00 0.00 H new ATOM 0 HB2 PHE A 59 3.021 -3.926 7.235 1.00 0.00 H new ATOM 0 HB3 PHE A 59 2.061 -2.503 7.585 1.00 0.00 H new ATOM 0 HD1 PHE A 59 2.917 -4.460 4.497 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -0.129 -2.673 6.880 1.00 0.00 H new ATOM 0 HE1 PHE A 59 1.219 -5.213 2.890 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -1.830 -3.427 5.275 1.00 0.00 H new ATOM 0 HZ PHE A 59 -1.158 -4.700 3.276 1.00 0.00 H new ATOM 940 N THR A 60 5.024 -1.859 8.119 1.00 0.00 N ATOM 941 CA THR A 60 5.667 -1.108 9.190 1.00 0.00 C ATOM 942 C THR A 60 6.410 0.105 8.642 1.00 0.00 C ATOM 943 O THR A 60 6.407 1.173 9.253 1.00 0.00 O ATOM 944 CB THR A 60 6.655 -1.989 9.978 1.00 0.00 C ATOM 945 OG1 THR A 60 5.987 -3.156 10.470 1.00 0.00 O ATOM 946 CG2 THR A 60 7.259 -1.216 11.142 1.00 0.00 C ATOM 0 H THR A 60 5.227 -2.859 8.124 1.00 0.00 H new ATOM 0 HA THR A 60 4.876 -0.773 9.861 1.00 0.00 H new ATOM 0 HB THR A 60 7.458 -2.288 9.304 1.00 0.00 H new ATOM 0 HG1 THR A 60 5.863 -3.795 9.738 1.00 0.00 H new ATOM 0 HG21 THR A 60 7.953 -1.858 11.684 1.00 0.00 H new ATOM 0 HG22 THR A 60 7.792 -0.344 10.762 1.00 0.00 H new ATOM 0 HG23 THR A 60 6.465 -0.891 11.814 1.00 0.00 H new ATOM 954 N GLU A 61 7.045 -0.068 7.488 1.00 0.00 N ATOM 955 CA GLU A 61 7.793 1.014 6.858 1.00 0.00 C ATOM 956 C GLU A 61 6.848 2.058 6.271 1.00 0.00 C ATOM 957 O GLU A 61 6.997 3.255 6.516 1.00 0.00 O ATOM 958 CB GLU A 61 8.706 0.462 5.762 1.00 0.00 C ATOM 959 CG GLU A 61 8.866 1.398 4.575 1.00 0.00 C ATOM 960 CD GLU A 61 10.236 1.295 3.932 1.00 0.00 C ATOM 961 OE1 GLU A 61 10.779 0.172 3.870 1.00 0.00 O ATOM 962 OE2 GLU A 61 10.764 2.337 3.491 1.00 0.00 O ATOM 0 H GLU A 61 7.057 -0.947 6.970 1.00 0.00 H new ATOM 0 HA GLU A 61 8.405 1.492 7.623 1.00 0.00 H new ATOM 0 HB2 GLU A 61 9.688 0.257 6.188 1.00 0.00 H new ATOM 0 HB3 GLU A 61 8.306 -0.490 5.412 1.00 0.00 H new ATOM 0 HG2 GLU A 61 8.102 1.170 3.832 1.00 0.00 H new ATOM 0 HG3 GLU A 61 8.698 2.424 4.901 1.00 0.00 H new ATOM 969 N LYS A 62 5.875 1.596 5.492 1.00 0.00 N ATOM 970 CA LYS A 62 4.904 2.487 4.869 1.00 0.00 C ATOM 971 C LYS A 62 4.376 3.505 5.875 1.00 0.00 C ATOM 972 O LYS A 62 4.106 4.655 5.528 1.00 0.00 O ATOM 973 CB LYS A 62 3.742 1.681 4.285 1.00 0.00 C ATOM 974 CG LYS A 62 3.952 1.274 2.837 1.00 0.00 C ATOM 975 CD LYS A 62 4.038 2.486 1.924 1.00 0.00 C ATOM 976 CE LYS A 62 4.002 2.083 0.458 1.00 0.00 C ATOM 977 NZ LYS A 62 4.026 3.268 -0.444 1.00 0.00 N ATOM 0 H LYS A 62 5.738 0.608 5.277 1.00 0.00 H new ATOM 0 HA LYS A 62 5.406 3.024 4.064 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.593 0.785 4.888 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.828 2.271 4.359 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.867 0.688 2.752 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.131 0.633 2.516 1.00 0.00 H new ATOM 0 HD2 LYS A 62 3.210 3.163 2.137 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.958 3.033 2.130 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.855 1.441 0.237 1.00 0.00 H new ATOM 0 HE3 LYS A 62 3.103 1.497 0.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 4.000 2.951 -1.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 3.199 3.868 -0.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.896 3.813 -0.278 1.00 0.00 H new ATOM 991 N LYS A 63 4.231 3.075 7.124 1.00 0.00 N ATOM 992 CA LYS A 63 3.738 3.948 8.182 1.00 0.00 C ATOM 993 C LYS A 63 4.579 5.217 8.277 1.00 0.00 C ATOM 994 O LYS A 63 4.047 6.318 8.424 1.00 0.00 O ATOM 995 CB LYS A 63 3.751 3.214 9.525 1.00 0.00 C ATOM 996 CG LYS A 63 2.669 2.156 9.650 1.00 0.00 C ATOM 997 CD LYS A 63 2.693 1.492 11.016 1.00 0.00 C ATOM 998 CE LYS A 63 1.757 0.294 11.071 1.00 0.00 C ATOM 999 NZ LYS A 63 2.017 -0.559 12.264 1.00 0.00 N ATOM 0 H LYS A 63 4.448 2.126 7.428 1.00 0.00 H new ATOM 0 HA LYS A 63 2.714 4.229 7.938 1.00 0.00 H new ATOM 0 HB2 LYS A 63 4.725 2.744 9.663 1.00 0.00 H new ATOM 0 HB3 LYS A 63 3.631 3.941 10.328 1.00 0.00 H new ATOM 0 HG2 LYS A 63 1.693 2.611 9.483 1.00 0.00 H new ATOM 0 HG3 LYS A 63 2.806 1.401 8.875 1.00 0.00 H new ATOM 0 HD2 LYS A 63 3.709 1.172 11.248 1.00 0.00 H new ATOM 0 HD3 LYS A 63 2.404 2.216 11.778 1.00 0.00 H new ATOM 0 HE2 LYS A 63 0.724 0.641 11.091 1.00 0.00 H new ATOM 0 HE3 LYS A 63 1.876 -0.302 10.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 1.359 -1.364 12.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 2.995 -0.911 12.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 1.879 0.002 13.129 1.00 0.00 H new