USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 382 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -2.25! C(o=-2.3!,f=-4!) USER MOD Single : A 27 GLN : amide:sc= -2.51! C(o=-2.5!,f=-3.1!) USER MOD Single : A 29 SER OG : rot 35:sc= -1.11 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= -0.108 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.193 USER MOD Single : A 42 ASN : amide:sc= 0.389 X(o=0.39,f=0) USER MOD Single : A 47 GLN : amide:sc= -0.358 X(o=-0.36,f=-0.36) USER MOD Single : A 48 THR OG1 : rot -74:sc= 1.27 USER MOD Single : A 49 LYS NZ :NH3+ -121:sc= 1.09 (180deg=-0.0933) USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.871 USER MOD Single : A 60 THR OG1 : rot 71:sc= 0.284 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 7.417 -6.377 -7.182 1.00 0.00 N ATOM 259 CA THR A 19 6.914 -6.060 -8.512 1.00 0.00 C ATOM 260 C THR A 19 5.666 -5.188 -8.434 1.00 0.00 C ATOM 261 O THR A 19 4.916 -5.247 -7.461 1.00 0.00 O ATOM 262 CB THR A 19 6.584 -7.337 -9.308 1.00 0.00 C ATOM 263 OG1 THR A 19 6.146 -6.994 -10.627 1.00 0.00 O ATOM 264 CG2 THR A 19 5.507 -8.149 -8.605 1.00 0.00 C ATOM 0 HA THR A 19 7.705 -5.514 -9.027 1.00 0.00 H new ATOM 0 HB THR A 19 7.489 -7.942 -9.373 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.940 -7.812 -11.126 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.291 -9.046 -9.185 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.856 -8.434 -7.613 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.601 -7.549 -8.512 1.00 0.00 H new ATOM 272 N ALA A 20 5.451 -4.378 -9.466 1.00 0.00 N ATOM 273 CA ALA A 20 4.292 -3.495 -9.515 1.00 0.00 C ATOM 274 C ALA A 20 3.034 -4.213 -9.039 1.00 0.00 C ATOM 275 O ALA A 20 2.344 -3.741 -8.136 1.00 0.00 O ATOM 276 CB ALA A 20 4.095 -2.961 -10.926 1.00 0.00 C ATOM 0 H ALA A 20 6.064 -4.315 -10.279 1.00 0.00 H new ATOM 0 HA ALA A 20 4.476 -2.657 -8.843 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.226 -2.303 -10.948 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.980 -2.403 -11.231 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.937 -3.794 -11.611 1.00 0.00 H new ATOM 282 N GLU A 21 2.742 -5.356 -9.653 1.00 0.00 N ATOM 283 CA GLU A 21 1.565 -6.137 -9.291 1.00 0.00 C ATOM 284 C GLU A 21 1.453 -6.283 -7.776 1.00 0.00 C ATOM 285 O GLU A 21 0.444 -5.908 -7.180 1.00 0.00 O ATOM 286 CB GLU A 21 1.623 -7.519 -9.945 1.00 0.00 C ATOM 287 CG GLU A 21 0.259 -8.164 -10.126 1.00 0.00 C ATOM 288 CD GLU A 21 0.350 -9.650 -10.416 1.00 0.00 C ATOM 289 OE1 GLU A 21 0.604 -10.013 -11.583 1.00 0.00 O ATOM 290 OE2 GLU A 21 0.168 -10.450 -9.474 1.00 0.00 O ATOM 0 H GLU A 21 3.304 -5.761 -10.402 1.00 0.00 H new ATOM 0 HA GLU A 21 0.684 -5.608 -9.653 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.106 -7.431 -10.918 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.247 -8.174 -9.337 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.334 -8.009 -9.225 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.267 -7.670 -10.943 1.00 0.00 H new ATOM 297 N GLN A 22 2.497 -6.830 -7.162 1.00 0.00 N ATOM 298 CA GLN A 22 2.516 -7.027 -5.717 1.00 0.00 C ATOM 299 C GLN A 22 2.185 -5.730 -4.987 1.00 0.00 C ATOM 300 O GLN A 22 1.304 -5.697 -4.126 1.00 0.00 O ATOM 301 CB GLN A 22 3.884 -7.544 -5.269 1.00 0.00 C ATOM 302 CG GLN A 22 4.129 -9.002 -5.622 1.00 0.00 C ATOM 303 CD GLN A 22 5.562 -9.430 -5.373 1.00 0.00 C ATOM 304 OE1 GLN A 22 6.484 -8.616 -5.431 1.00 0.00 O ATOM 305 NE2 GLN A 22 5.757 -10.713 -5.094 1.00 0.00 N ATOM 0 H GLN A 22 3.340 -7.145 -7.642 1.00 0.00 H new ATOM 0 HA GLN A 22 1.756 -7.768 -5.467 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.662 -6.932 -5.726 1.00 0.00 H new ATOM 0 HB3 GLN A 22 3.974 -7.420 -4.190 1.00 0.00 H new ATOM 0 HG2 GLN A 22 3.459 -9.631 -5.036 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.882 -9.164 -6.671 1.00 0.00 H new ATOM 0 HE21 GLN A 22 4.964 -11.353 -5.056 1.00 0.00 H new ATOM 0 HE22 GLN A 22 6.700 -11.059 -4.917 1.00 0.00 H new ATOM 314 N LEU A 23 2.896 -4.663 -5.335 1.00 0.00 N ATOM 315 CA LEU A 23 2.678 -3.362 -4.712 1.00 0.00 C ATOM 316 C LEU A 23 1.222 -2.928 -4.852 1.00 0.00 C ATOM 317 O LEU A 23 0.520 -2.747 -3.858 1.00 0.00 O ATOM 318 CB LEU A 23 3.598 -2.313 -5.340 1.00 0.00 C ATOM 319 CG LEU A 23 5.010 -2.226 -4.760 1.00 0.00 C ATOM 320 CD1 LEU A 23 5.824 -1.172 -5.496 1.00 0.00 C ATOM 321 CD2 LEU A 23 4.957 -1.918 -3.271 1.00 0.00 C ATOM 0 H LEU A 23 3.628 -4.673 -6.045 1.00 0.00 H new ATOM 0 HA LEU A 23 2.910 -3.451 -3.651 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.677 -2.520 -6.407 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.125 -1.336 -5.239 1.00 0.00 H new ATOM 0 HG LEU A 23 5.498 -3.192 -4.893 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.826 -1.123 -5.070 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.891 -1.435 -6.552 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.339 -0.201 -5.394 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.971 -1.860 -2.875 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.451 -0.965 -3.114 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.411 -2.708 -2.755 1.00 0.00 H new ATOM 333 N ARG A 24 0.776 -2.765 -6.093 1.00 0.00 N ATOM 334 CA ARG A 24 -0.596 -2.354 -6.364 1.00 0.00 C ATOM 335 C ARG A 24 -1.554 -2.944 -5.333 1.00 0.00 C ATOM 336 O ARG A 24 -2.495 -2.283 -4.894 1.00 0.00 O ATOM 337 CB ARG A 24 -1.013 -2.787 -7.771 1.00 0.00 C ATOM 338 CG ARG A 24 -2.478 -2.522 -8.080 1.00 0.00 C ATOM 339 CD ARG A 24 -2.752 -2.588 -9.575 1.00 0.00 C ATOM 340 NE ARG A 24 -3.921 -1.799 -9.952 1.00 0.00 N ATOM 341 CZ ARG A 24 -4.175 -1.410 -11.196 1.00 0.00 C ATOM 342 NH1 ARG A 24 -3.346 -1.735 -12.178 1.00 0.00 N ATOM 343 NH2 ARG A 24 -5.261 -0.694 -11.460 1.00 0.00 N ATOM 0 H ARG A 24 1.345 -2.911 -6.927 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.643 -1.267 -6.298 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.396 -2.263 -8.501 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.812 -3.852 -7.889 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.098 -3.254 -7.562 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.759 -1.540 -7.700 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.880 -2.227 -10.120 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.905 -3.626 -9.870 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.579 -1.532 -9.220 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.511 -2.285 -11.979 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -3.544 -1.435 -13.133 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -5.901 -0.442 -10.707 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -5.455 -0.396 -12.416 1.00 0.00 H new ATOM 357 N VAL A 25 -1.308 -4.194 -4.952 1.00 0.00 N ATOM 358 CA VAL A 25 -2.148 -4.874 -3.973 1.00 0.00 C ATOM 359 C VAL A 25 -1.807 -4.431 -2.555 1.00 0.00 C ATOM 360 O VAL A 25 -2.686 -4.035 -1.788 1.00 0.00 O ATOM 361 CB VAL A 25 -1.998 -6.404 -4.071 1.00 0.00 C ATOM 362 CG1 VAL A 25 -2.852 -7.093 -3.017 1.00 0.00 C ATOM 363 CG2 VAL A 25 -2.366 -6.886 -5.466 1.00 0.00 C ATOM 0 H VAL A 25 -0.534 -4.756 -5.306 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.179 -4.602 -4.198 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.956 -6.663 -3.885 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.733 -8.173 -3.102 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.537 -6.770 -2.025 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.899 -6.830 -3.168 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.254 -7.969 -5.518 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -3.400 -6.617 -5.683 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.708 -6.418 -6.198 1.00 0.00 H new ATOM 373 N LEU A 26 -0.526 -4.499 -2.211 1.00 0.00 N ATOM 374 CA LEU A 26 -0.067 -4.104 -0.884 1.00 0.00 C ATOM 375 C LEU A 26 -0.483 -2.671 -0.568 1.00 0.00 C ATOM 376 O LEU A 26 -1.148 -2.415 0.436 1.00 0.00 O ATOM 377 CB LEU A 26 1.453 -4.238 -0.787 1.00 0.00 C ATOM 378 CG LEU A 26 1.999 -5.666 -0.731 1.00 0.00 C ATOM 379 CD1 LEU A 26 3.428 -5.712 -1.247 1.00 0.00 C ATOM 380 CD2 LEU A 26 1.924 -6.210 0.688 1.00 0.00 C ATOM 0 H LEU A 26 0.214 -4.824 -2.833 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.531 -4.767 -0.154 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.898 -3.734 -1.645 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.788 -3.707 0.104 1.00 0.00 H new ATOM 0 HG LEU A 26 1.383 -6.296 -1.373 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.799 -6.736 -1.199 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.453 -5.364 -2.280 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.058 -5.069 -0.632 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.316 -7.227 0.709 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.515 -5.579 1.351 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.886 -6.215 1.021 1.00 0.00 H new ATOM 392 N GLN A 27 -0.090 -1.741 -1.433 1.00 0.00 N ATOM 393 CA GLN A 27 -0.423 -0.334 -1.246 1.00 0.00 C ATOM 394 C GLN A 27 -1.929 -0.148 -1.089 1.00 0.00 C ATOM 395 O GLN A 27 -2.383 0.673 -0.293 1.00 0.00 O ATOM 396 CB GLN A 27 0.084 0.493 -2.428 1.00 0.00 C ATOM 397 CG GLN A 27 0.460 1.919 -2.056 1.00 0.00 C ATOM 398 CD GLN A 27 -0.705 2.881 -2.183 1.00 0.00 C ATOM 399 OE1 GLN A 27 -1.658 2.627 -2.920 1.00 0.00 O ATOM 400 NE2 GLN A 27 -0.634 3.994 -1.463 1.00 0.00 N ATOM 0 H GLN A 27 0.459 -1.937 -2.270 1.00 0.00 H new ATOM 0 HA GLN A 27 0.065 0.011 -0.334 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.953 -0.002 -2.861 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.685 0.518 -3.200 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.832 1.937 -1.031 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.275 2.255 -2.697 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.175 4.164 -0.865 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.388 4.679 -1.508 1.00 0.00 H new ATOM 409 N ALA A 28 -2.698 -0.916 -1.854 1.00 0.00 N ATOM 410 CA ALA A 28 -4.152 -0.837 -1.799 1.00 0.00 C ATOM 411 C ALA A 28 -4.685 -1.420 -0.494 1.00 0.00 C ATOM 412 O ALA A 28 -5.835 -1.187 -0.123 1.00 0.00 O ATOM 413 CB ALA A 28 -4.766 -1.558 -2.990 1.00 0.00 C ATOM 0 H ALA A 28 -2.338 -1.600 -2.519 1.00 0.00 H new ATOM 0 HA ALA A 28 -4.435 0.215 -1.839 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -5.853 -1.491 -2.935 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.420 -1.095 -3.914 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.466 -2.606 -2.975 1.00 0.00 H new ATOM 419 N SER A 29 -3.840 -2.178 0.198 1.00 0.00 N ATOM 420 CA SER A 29 -4.228 -2.798 1.460 1.00 0.00 C ATOM 421 C SER A 29 -3.783 -1.945 2.643 1.00 0.00 C ATOM 422 O SER A 29 -4.600 -1.527 3.464 1.00 0.00 O ATOM 423 CB SER A 29 -3.624 -4.199 1.571 1.00 0.00 C ATOM 424 OG SER A 29 -4.051 -4.847 2.756 1.00 0.00 O ATOM 0 H SER A 29 -2.883 -2.377 -0.094 1.00 0.00 H new ATOM 0 HA SER A 29 -5.315 -2.876 1.479 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.913 -4.793 0.704 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.536 -4.131 1.562 1.00 0.00 H new ATOM 0 HG SER A 29 -4.976 -4.590 2.954 1.00 0.00 H new ATOM 430 N PHE A 30 -2.481 -1.690 2.725 1.00 0.00 N ATOM 431 CA PHE A 30 -1.925 -0.887 3.808 1.00 0.00 C ATOM 432 C PHE A 30 -2.701 0.417 3.972 1.00 0.00 C ATOM 433 O PHE A 30 -2.919 0.886 5.089 1.00 0.00 O ATOM 434 CB PHE A 30 -0.449 -0.586 3.542 1.00 0.00 C ATOM 435 CG PHE A 30 0.082 0.567 4.345 1.00 0.00 C ATOM 436 CD1 PHE A 30 0.546 0.374 5.636 1.00 0.00 C ATOM 437 CD2 PHE A 30 0.117 1.844 3.809 1.00 0.00 C ATOM 438 CE1 PHE A 30 1.034 1.433 6.378 1.00 0.00 C ATOM 439 CE2 PHE A 30 0.604 2.907 4.545 1.00 0.00 C ATOM 440 CZ PHE A 30 1.064 2.701 5.831 1.00 0.00 C ATOM 0 H PHE A 30 -1.791 -2.028 2.054 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.011 -1.459 4.732 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.141 -1.475 3.764 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.315 -0.372 2.482 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.526 -0.616 6.068 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.241 2.011 2.804 1.00 0.00 H new ATOM 0 HE1 PHE A 30 1.391 1.269 7.384 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.625 3.898 4.115 1.00 0.00 H new ATOM 0 HZ PHE A 30 1.447 3.530 6.408 1.00 0.00 H new ATOM 450 N LEU A 31 -3.113 0.997 2.850 1.00 0.00 N ATOM 451 CA LEU A 31 -3.864 2.248 2.868 1.00 0.00 C ATOM 452 C LEU A 31 -5.105 2.126 3.746 1.00 0.00 C ATOM 453 O LEU A 31 -5.262 2.860 4.721 1.00 0.00 O ATOM 454 CB LEU A 31 -4.268 2.642 1.446 1.00 0.00 C ATOM 455 CG LEU A 31 -3.257 3.488 0.671 1.00 0.00 C ATOM 456 CD1 LEU A 31 -3.689 3.641 -0.779 1.00 0.00 C ATOM 457 CD2 LEU A 31 -3.089 4.851 1.326 1.00 0.00 C ATOM 0 H LEU A 31 -2.940 0.622 1.917 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.222 3.023 3.286 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.460 1.731 0.879 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.208 3.191 1.496 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.294 2.977 0.690 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.957 4.246 -1.315 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.757 2.658 -1.244 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.663 4.129 -0.819 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.366 5.439 0.761 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -4.048 5.369 1.339 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.733 4.722 2.348 1.00 0.00 H new ATOM 469 N ASN A 32 -5.983 1.192 3.395 1.00 0.00 N ATOM 470 CA ASN A 32 -7.210 0.972 4.152 1.00 0.00 C ATOM 471 C ASN A 32 -6.930 0.969 5.652 1.00 0.00 C ATOM 472 O ASN A 32 -7.492 1.769 6.400 1.00 0.00 O ATOM 473 CB ASN A 32 -7.858 -0.351 3.741 1.00 0.00 C ATOM 474 CG ASN A 32 -9.149 -0.621 4.490 1.00 0.00 C ATOM 475 OD1 ASN A 32 -9.988 0.267 4.643 1.00 0.00 O ATOM 476 ND2 ASN A 32 -9.312 -1.851 4.963 1.00 0.00 N ATOM 0 H ASN A 32 -5.868 0.575 2.591 1.00 0.00 H new ATOM 0 HA ASN A 32 -7.896 1.789 3.929 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -8.059 -0.336 2.670 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -7.158 -1.167 3.923 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -10.160 -2.092 5.477 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -8.590 -2.555 4.812 1.00 0.00 H new ATOM 483 N SER A 33 -6.057 0.064 6.084 1.00 0.00 N ATOM 484 CA SER A 33 -5.704 -0.045 7.494 1.00 0.00 C ATOM 485 C SER A 33 -4.190 -0.116 7.672 1.00 0.00 C ATOM 486 O SER A 33 -3.585 -1.176 7.513 1.00 0.00 O ATOM 487 CB SER A 33 -6.360 -1.283 8.111 1.00 0.00 C ATOM 488 OG SER A 33 -7.773 -1.179 8.081 1.00 0.00 O ATOM 0 H SER A 33 -5.582 -0.604 5.477 1.00 0.00 H new ATOM 0 HA SER A 33 -6.071 0.845 8.005 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.046 -2.174 7.567 1.00 0.00 H new ATOM 0 HB3 SER A 33 -6.023 -1.402 9.141 1.00 0.00 H new ATOM 0 HG SER A 33 -8.169 -1.982 8.479 1.00 0.00 H new ATOM 494 N SER A 34 -3.586 1.021 8.002 1.00 0.00 N ATOM 495 CA SER A 34 -2.143 1.090 8.198 1.00 0.00 C ATOM 496 C SER A 34 -1.616 -0.201 8.817 1.00 0.00 C ATOM 497 O SER A 34 -0.744 -0.863 8.253 1.00 0.00 O ATOM 498 CB SER A 34 -1.784 2.281 9.090 1.00 0.00 C ATOM 499 OG SER A 34 -2.497 2.233 10.314 1.00 0.00 O ATOM 0 H SER A 34 -4.073 1.906 8.139 1.00 0.00 H new ATOM 0 HA SER A 34 -1.675 1.222 7.223 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.712 2.281 9.289 1.00 0.00 H new ATOM 0 HB3 SER A 34 -2.011 3.211 8.569 1.00 0.00 H new ATOM 0 HG SER A 34 -2.249 3.003 10.867 1.00 0.00 H new ATOM 505 N VAL A 35 -2.151 -0.553 9.981 1.00 0.00 N ATOM 506 CA VAL A 35 -1.737 -1.765 10.678 1.00 0.00 C ATOM 507 C VAL A 35 -2.203 -3.012 9.936 1.00 0.00 C ATOM 508 O VAL A 35 -3.252 -3.009 9.291 1.00 0.00 O ATOM 509 CB VAL A 35 -2.287 -1.801 12.116 1.00 0.00 C ATOM 510 CG1 VAL A 35 -1.387 -1.010 13.053 1.00 0.00 C ATOM 511 CG2 VAL A 35 -3.711 -1.268 12.155 1.00 0.00 C ATOM 0 H VAL A 35 -2.873 -0.016 10.462 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.648 -1.753 10.714 1.00 0.00 H new ATOM 0 HB VAL A 35 -2.302 -2.837 12.455 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.792 -1.047 14.064 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.386 -1.442 13.047 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -1.337 0.027 12.720 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -4.084 -1.301 13.179 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -3.724 -0.239 11.797 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -4.347 -1.882 11.517 1.00 0.00 H new ATOM 521 N LEU A 36 -1.416 -4.078 10.030 1.00 0.00 N ATOM 522 CA LEU A 36 -1.747 -5.335 9.367 1.00 0.00 C ATOM 523 C LEU A 36 -2.373 -6.320 10.349 1.00 0.00 C ATOM 524 O LEU A 36 -1.898 -6.479 11.474 1.00 0.00 O ATOM 525 CB LEU A 36 -0.495 -5.949 8.739 1.00 0.00 C ATOM 526 CG LEU A 36 -0.734 -7.029 7.684 1.00 0.00 C ATOM 527 CD1 LEU A 36 -1.242 -6.409 6.392 1.00 0.00 C ATOM 528 CD2 LEU A 36 0.542 -7.820 7.433 1.00 0.00 C ATOM 0 H LEU A 36 -0.544 -4.097 10.559 1.00 0.00 H new ATOM 0 HA LEU A 36 -2.472 -5.123 8.582 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.089 -5.149 8.285 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.115 -6.376 9.535 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.495 -7.714 8.058 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.407 -7.193 5.652 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.180 -5.887 6.583 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.504 -5.702 6.013 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.354 -8.585 6.679 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.324 -7.147 7.080 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.864 -8.295 8.360 1.00 0.00 H new ATOM 540 N THR A 37 -3.441 -6.981 9.916 1.00 0.00 N ATOM 541 CA THR A 37 -4.132 -7.952 10.756 1.00 0.00 C ATOM 542 C THR A 37 -3.787 -9.379 10.345 1.00 0.00 C ATOM 543 O THR A 37 -3.807 -9.715 9.161 1.00 0.00 O ATOM 544 CB THR A 37 -5.659 -7.765 10.691 1.00 0.00 C ATOM 545 OG1 THR A 37 -6.134 -8.065 9.373 1.00 0.00 O ATOM 546 CG2 THR A 37 -6.047 -6.342 11.063 1.00 0.00 C ATOM 0 H THR A 37 -3.847 -6.862 8.988 1.00 0.00 H new ATOM 0 HA THR A 37 -3.796 -7.781 11.779 1.00 0.00 H new ATOM 0 HB THR A 37 -6.117 -8.448 11.406 1.00 0.00 H new ATOM 0 HG1 THR A 37 -7.106 -7.945 9.341 1.00 0.00 H new ATOM 0 HG21 THR A 37 -7.130 -6.235 11.010 1.00 0.00 H new ATOM 0 HG22 THR A 37 -5.710 -6.126 12.077 1.00 0.00 H new ATOM 0 HG23 THR A 37 -5.579 -5.644 10.369 1.00 0.00 H new ATOM 554 N ASP A 38 -3.473 -10.214 11.329 1.00 0.00 N ATOM 555 CA ASP A 38 -3.126 -11.606 11.069 1.00 0.00 C ATOM 556 C ASP A 38 -3.950 -12.165 9.914 1.00 0.00 C ATOM 557 O ASP A 38 -3.457 -12.960 9.115 1.00 0.00 O ATOM 558 CB ASP A 38 -3.345 -12.451 12.325 1.00 0.00 C ATOM 559 CG ASP A 38 -4.760 -12.340 12.858 1.00 0.00 C ATOM 560 OD1 ASP A 38 -5.112 -11.263 13.385 1.00 0.00 O ATOM 561 OD2 ASP A 38 -5.515 -13.328 12.748 1.00 0.00 O ATOM 0 H ASP A 38 -3.452 -9.951 12.314 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.073 -11.647 10.792 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -3.125 -13.495 12.100 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -2.643 -12.137 13.098 1.00 0.00 H new ATOM 566 N GLU A 39 -5.209 -11.744 9.834 1.00 0.00 N ATOM 567 CA GLU A 39 -6.102 -12.205 8.777 1.00 0.00 C ATOM 568 C GLU A 39 -5.716 -11.593 7.433 1.00 0.00 C ATOM 569 O GLU A 39 -5.460 -12.308 6.465 1.00 0.00 O ATOM 570 CB GLU A 39 -7.552 -11.851 9.114 1.00 0.00 C ATOM 571 CG GLU A 39 -7.825 -11.757 10.605 1.00 0.00 C ATOM 572 CD GLU A 39 -9.250 -12.133 10.962 1.00 0.00 C ATOM 573 OE1 GLU A 39 -9.584 -13.334 10.880 1.00 0.00 O ATOM 574 OE2 GLU A 39 -10.030 -11.228 11.323 1.00 0.00 O ATOM 0 H GLU A 39 -5.633 -11.085 10.488 1.00 0.00 H new ATOM 0 HA GLU A 39 -6.008 -13.288 8.703 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.803 -10.899 8.647 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -8.211 -12.603 8.679 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.136 -12.412 11.139 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -7.626 -10.740 10.944 1.00 0.00 H new ATOM 581 N GLU A 40 -5.678 -10.265 7.384 1.00 0.00 N ATOM 582 CA GLU A 40 -5.325 -9.557 6.159 1.00 0.00 C ATOM 583 C GLU A 40 -3.992 -10.056 5.607 1.00 0.00 C ATOM 584 O GLU A 40 -3.861 -10.315 4.410 1.00 0.00 O ATOM 585 CB GLU A 40 -5.251 -8.051 6.417 1.00 0.00 C ATOM 586 CG GLU A 40 -4.456 -7.292 5.368 1.00 0.00 C ATOM 587 CD GLU A 40 -4.817 -5.820 5.315 1.00 0.00 C ATOM 588 OE1 GLU A 40 -5.835 -5.482 4.674 1.00 0.00 O ATOM 589 OE2 GLU A 40 -4.083 -5.007 5.913 1.00 0.00 O ATOM 0 H GLU A 40 -5.887 -9.659 8.177 1.00 0.00 H new ATOM 0 HA GLU A 40 -6.101 -9.754 5.420 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.263 -7.648 6.456 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.802 -7.880 7.395 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -3.392 -7.394 5.580 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.631 -7.741 4.390 1.00 0.00 H new ATOM 596 N LEU A 41 -3.006 -10.187 6.487 1.00 0.00 N ATOM 597 CA LEU A 41 -1.682 -10.654 6.090 1.00 0.00 C ATOM 598 C LEU A 41 -1.786 -11.865 5.168 1.00 0.00 C ATOM 599 O LEU A 41 -1.307 -11.839 4.036 1.00 0.00 O ATOM 600 CB LEU A 41 -0.853 -11.008 7.325 1.00 0.00 C ATOM 601 CG LEU A 41 0.644 -11.219 7.090 1.00 0.00 C ATOM 602 CD1 LEU A 41 1.391 -11.261 8.414 1.00 0.00 C ATOM 603 CD2 LEU A 41 0.885 -12.497 6.299 1.00 0.00 C ATOM 0 H LEU A 41 -3.098 -9.976 7.481 1.00 0.00 H new ATOM 0 HA LEU A 41 -1.187 -9.849 5.547 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -0.977 -10.214 8.061 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.263 -11.917 7.765 1.00 0.00 H new ATOM 0 HG LEU A 41 1.023 -10.379 6.509 1.00 0.00 H new ATOM 0 HD11 LEU A 41 2.454 -11.412 8.227 1.00 0.00 H new ATOM 0 HD12 LEU A 41 1.246 -10.320 8.944 1.00 0.00 H new ATOM 0 HD13 LEU A 41 1.009 -12.082 9.021 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.955 -12.631 6.141 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.491 -13.348 6.854 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.382 -12.428 5.335 1.00 0.00 H new ATOM 615 N ASN A 42 -2.418 -12.925 5.662 1.00 0.00 N ATOM 616 CA ASN A 42 -2.586 -14.146 4.882 1.00 0.00 C ATOM 617 C ASN A 42 -3.081 -13.829 3.474 1.00 0.00 C ATOM 618 O ASN A 42 -2.480 -14.249 2.485 1.00 0.00 O ATOM 619 CB ASN A 42 -3.569 -15.090 5.579 1.00 0.00 C ATOM 620 CG ASN A 42 -2.887 -15.993 6.588 1.00 0.00 C ATOM 621 OD1 ASN A 42 -2.686 -17.182 6.337 1.00 0.00 O ATOM 622 ND2 ASN A 42 -2.526 -15.432 7.736 1.00 0.00 N ATOM 0 H ASN A 42 -2.822 -12.963 6.598 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.615 -14.635 4.805 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -4.337 -14.503 6.082 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -4.074 -15.702 4.831 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -2.062 -15.990 8.453 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -2.713 -14.443 7.901 1.00 0.00 H new ATOM 629 N ARG A 43 -4.178 -13.084 3.392 1.00 0.00 N ATOM 630 CA ARG A 43 -4.754 -12.710 2.106 1.00 0.00 C ATOM 631 C ARG A 43 -3.671 -12.223 1.147 1.00 0.00 C ATOM 632 O ARG A 43 -3.525 -12.746 0.042 1.00 0.00 O ATOM 633 CB ARG A 43 -5.812 -11.621 2.294 1.00 0.00 C ATOM 634 CG ARG A 43 -7.202 -12.165 2.578 1.00 0.00 C ATOM 635 CD ARG A 43 -7.977 -12.412 1.294 1.00 0.00 C ATOM 636 NE ARG A 43 -7.715 -13.738 0.742 1.00 0.00 N ATOM 637 CZ ARG A 43 -8.139 -14.134 -0.453 1.00 0.00 C ATOM 638 NH1 ARG A 43 -8.840 -13.309 -1.218 1.00 0.00 N ATOM 639 NH2 ARG A 43 -7.860 -15.357 -0.885 1.00 0.00 N ATOM 0 H ARG A 43 -4.686 -12.727 4.201 1.00 0.00 H new ATOM 0 HA ARG A 43 -5.225 -13.594 1.676 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.510 -10.971 3.116 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -5.849 -11.004 1.397 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -7.122 -13.095 3.140 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -7.749 -11.460 3.204 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -9.044 -12.305 1.489 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -7.710 -11.654 0.558 1.00 0.00 H new ATOM 0 HE ARG A 43 -7.177 -14.397 1.305 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -9.055 -12.368 -0.889 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -9.164 -13.616 -2.135 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -7.320 -15.994 -0.299 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -8.186 -15.660 -1.803 1.00 0.00 H new ATOM 653 N LEU A 44 -2.916 -11.218 1.577 1.00 0.00 N ATOM 654 CA LEU A 44 -1.846 -10.659 0.757 1.00 0.00 C ATOM 655 C LEU A 44 -0.745 -11.689 0.523 1.00 0.00 C ATOM 656 O LEU A 44 -0.113 -11.706 -0.533 1.00 0.00 O ATOM 657 CB LEU A 44 -1.262 -9.414 1.426 1.00 0.00 C ATOM 658 CG LEU A 44 -2.221 -8.237 1.608 1.00 0.00 C ATOM 659 CD1 LEU A 44 -1.632 -7.210 2.562 1.00 0.00 C ATOM 660 CD2 LEU A 44 -2.541 -7.597 0.264 1.00 0.00 C ATOM 0 H LEU A 44 -3.025 -10.773 2.489 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.269 -10.381 -0.208 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -0.878 -9.699 2.406 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -0.410 -9.075 0.836 1.00 0.00 H new ATOM 0 HG LEU A 44 -3.149 -8.613 2.040 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.329 -6.380 2.679 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -1.455 -7.674 3.532 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.689 -6.838 2.160 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -3.225 -6.761 0.413 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.621 -7.236 -0.195 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.007 -8.335 -0.389 1.00 0.00 H new ATOM 672 N ARG A 45 -0.523 -12.546 1.514 1.00 0.00 N ATOM 673 CA ARG A 45 0.501 -13.579 1.415 1.00 0.00 C ATOM 674 C ARG A 45 0.271 -14.457 0.188 1.00 0.00 C ATOM 675 O ARG A 45 1.204 -15.059 -0.341 1.00 0.00 O ATOM 676 CB ARG A 45 0.508 -14.442 2.678 1.00 0.00 C ATOM 677 CG ARG A 45 1.875 -15.016 3.016 1.00 0.00 C ATOM 678 CD ARG A 45 1.837 -15.824 4.303 1.00 0.00 C ATOM 679 NE ARG A 45 1.377 -17.192 4.077 1.00 0.00 N ATOM 680 CZ ARG A 45 1.270 -18.100 5.040 1.00 0.00 C ATOM 681 NH1 ARG A 45 1.588 -17.787 6.289 1.00 0.00 N ATOM 682 NH2 ARG A 45 0.845 -19.324 4.756 1.00 0.00 N ATOM 0 H ARG A 45 -1.038 -12.546 2.394 1.00 0.00 H new ATOM 0 HA ARG A 45 1.469 -13.088 1.313 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.157 -13.844 3.519 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -0.200 -15.261 2.552 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.217 -15.649 2.198 1.00 0.00 H new ATOM 0 HG3 ARG A 45 2.597 -14.205 3.115 1.00 0.00 H new ATOM 0 HD2 ARG A 45 2.832 -15.845 4.747 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.178 -15.334 5.020 1.00 0.00 H new ATOM 0 HE ARG A 45 1.124 -17.465 3.127 1.00 0.00 H new ATOM 0 HH11 ARG A 45 1.916 -16.847 6.512 1.00 0.00 H new ATOM 0 HH12 ARG A 45 1.505 -18.486 7.027 1.00 0.00 H new ATOM 0 HH21 ARG A 45 0.600 -19.569 3.797 1.00 0.00 H new ATOM 0 HH22 ARG A 45 0.763 -20.020 5.497 1.00 0.00 H new ATOM 696 N ALA A 46 -0.979 -14.524 -0.259 1.00 0.00 N ATOM 697 CA ALA A 46 -1.332 -15.326 -1.424 1.00 0.00 C ATOM 698 C ALA A 46 -1.407 -14.466 -2.681 1.00 0.00 C ATOM 699 O ALA A 46 -0.900 -14.847 -3.736 1.00 0.00 O ATOM 700 CB ALA A 46 -2.654 -16.042 -1.192 1.00 0.00 C ATOM 0 H ALA A 46 -1.764 -14.032 0.168 1.00 0.00 H new ATOM 0 HA ALA A 46 -0.550 -16.071 -1.571 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.905 -16.637 -2.070 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.566 -16.696 -0.324 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.440 -15.307 -1.015 1.00 0.00 H new ATOM 706 N GLN A 47 -2.043 -13.305 -2.560 1.00 0.00 N ATOM 707 CA GLN A 47 -2.185 -12.392 -3.688 1.00 0.00 C ATOM 708 C GLN A 47 -0.820 -11.972 -4.225 1.00 0.00 C ATOM 709 O GLN A 47 -0.534 -12.127 -5.412 1.00 0.00 O ATOM 710 CB GLN A 47 -2.985 -11.156 -3.273 1.00 0.00 C ATOM 711 CG GLN A 47 -4.465 -11.431 -3.062 1.00 0.00 C ATOM 712 CD GLN A 47 -5.088 -12.189 -4.217 1.00 0.00 C ATOM 713 OE1 GLN A 47 -5.424 -13.367 -4.093 1.00 0.00 O ATOM 714 NE2 GLN A 47 -5.246 -11.516 -5.351 1.00 0.00 N ATOM 0 H GLN A 47 -2.468 -12.975 -1.693 1.00 0.00 H new ATOM 0 HA GLN A 47 -2.721 -12.915 -4.480 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -2.564 -10.754 -2.352 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -2.872 -10.387 -4.037 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.597 -12.003 -2.144 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.991 -10.486 -2.927 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -4.954 -10.541 -5.410 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -5.660 -11.974 -6.163 1.00 0.00 H new ATOM 723 N THR A 48 0.019 -11.440 -3.342 1.00 0.00 N ATOM 724 CA THR A 48 1.353 -10.997 -3.727 1.00 0.00 C ATOM 725 C THR A 48 2.313 -12.176 -3.838 1.00 0.00 C ATOM 726 O THR A 48 3.378 -12.067 -4.446 1.00 0.00 O ATOM 727 CB THR A 48 1.921 -9.981 -2.717 1.00 0.00 C ATOM 728 OG1 THR A 48 2.109 -10.609 -1.444 1.00 0.00 O ATOM 729 CG2 THR A 48 0.988 -8.789 -2.567 1.00 0.00 C ATOM 0 H THR A 48 -0.202 -11.305 -2.355 1.00 0.00 H new ATOM 0 HA THR A 48 1.258 -10.516 -4.701 1.00 0.00 H new ATOM 0 HB THR A 48 2.881 -9.626 -3.092 1.00 0.00 H new ATOM 0 HG1 THR A 48 1.239 -10.743 -1.014 1.00 0.00 H new ATOM 0 HG21 THR A 48 1.409 -8.085 -1.849 1.00 0.00 H new ATOM 0 HG22 THR A 48 0.869 -8.296 -3.532 1.00 0.00 H new ATOM 0 HG23 THR A 48 0.016 -9.130 -2.212 1.00 0.00 H new ATOM 737 N LYS A 49 1.929 -13.303 -3.249 1.00 0.00 N ATOM 738 CA LYS A 49 2.755 -14.504 -3.284 1.00 0.00 C ATOM 739 C LYS A 49 4.108 -14.254 -2.625 1.00 0.00 C ATOM 740 O LYS A 49 5.121 -14.829 -3.027 1.00 0.00 O ATOM 741 CB LYS A 49 2.957 -14.968 -4.728 1.00 0.00 C ATOM 742 CG LYS A 49 1.657 -15.229 -5.470 1.00 0.00 C ATOM 743 CD LYS A 49 1.168 -16.652 -5.254 1.00 0.00 C ATOM 744 CE LYS A 49 0.162 -17.063 -6.318 1.00 0.00 C ATOM 745 NZ LYS A 49 -1.165 -16.422 -6.103 1.00 0.00 N ATOM 0 H LYS A 49 1.051 -13.410 -2.741 1.00 0.00 H new ATOM 0 HA LYS A 49 2.238 -15.286 -2.727 1.00 0.00 H new ATOM 0 HB2 LYS A 49 3.528 -14.212 -5.267 1.00 0.00 H new ATOM 0 HB3 LYS A 49 3.555 -15.879 -4.728 1.00 0.00 H new ATOM 0 HG2 LYS A 49 0.896 -14.526 -5.131 1.00 0.00 H new ATOM 0 HG3 LYS A 49 1.803 -15.051 -6.535 1.00 0.00 H new ATOM 0 HD2 LYS A 49 2.017 -17.336 -5.271 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.711 -16.735 -4.268 1.00 0.00 H new ATOM 0 HE2 LYS A 49 0.542 -16.790 -7.302 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.047 -18.147 -6.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -1.891 -17.157 -5.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -1.131 -15.831 -5.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -1.401 -15.829 -6.924 1.00 0.00 H new ATOM 759 N LEU A 50 4.118 -13.394 -1.613 1.00 0.00 N ATOM 760 CA LEU A 50 5.347 -13.069 -0.897 1.00 0.00 C ATOM 761 C LEU A 50 5.365 -13.725 0.480 1.00 0.00 C ATOM 762 O LEU A 50 4.467 -14.493 0.826 1.00 0.00 O ATOM 763 CB LEU A 50 5.491 -11.553 -0.755 1.00 0.00 C ATOM 764 CG LEU A 50 6.240 -10.841 -1.883 1.00 0.00 C ATOM 765 CD1 LEU A 50 6.182 -9.334 -1.693 1.00 0.00 C ATOM 766 CD2 LEU A 50 7.684 -11.318 -1.948 1.00 0.00 C ATOM 0 H LEU A 50 3.289 -12.909 -1.269 1.00 0.00 H new ATOM 0 HA LEU A 50 6.188 -13.455 -1.473 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.494 -11.119 -0.677 1.00 0.00 H new ATOM 0 HB3 LEU A 50 6.004 -11.343 0.184 1.00 0.00 H new ATOM 0 HG LEU A 50 5.755 -11.086 -2.828 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.720 -8.844 -2.505 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.142 -9.007 -1.697 1.00 0.00 H new ATOM 0 HD13 LEU A 50 6.642 -9.069 -0.741 1.00 0.00 H new ATOM 0 HD21 LEU A 50 8.202 -10.801 -2.756 1.00 0.00 H new ATOM 0 HD22 LEU A 50 8.181 -11.103 -1.002 1.00 0.00 H new ATOM 0 HD23 LEU A 50 7.704 -12.392 -2.133 1.00 0.00 H new ATOM 778 N THR A 51 6.393 -13.414 1.264 1.00 0.00 N ATOM 779 CA THR A 51 6.527 -13.971 2.604 1.00 0.00 C ATOM 780 C THR A 51 5.828 -13.096 3.637 1.00 0.00 C ATOM 781 O THR A 51 5.655 -11.894 3.431 1.00 0.00 O ATOM 782 CB THR A 51 8.007 -14.130 3.000 1.00 0.00 C ATOM 783 OG1 THR A 51 8.726 -12.928 2.702 1.00 0.00 O ATOM 784 CG2 THR A 51 8.642 -15.301 2.265 1.00 0.00 C ATOM 0 H THR A 51 7.144 -12.779 0.994 1.00 0.00 H new ATOM 0 HA THR A 51 6.055 -14.953 2.586 1.00 0.00 H new ATOM 0 HB THR A 51 8.054 -14.325 4.071 1.00 0.00 H new ATOM 0 HG1 THR A 51 9.666 -13.037 2.958 1.00 0.00 H new ATOM 0 HG21 THR A 51 9.687 -15.393 2.561 1.00 0.00 H new ATOM 0 HG22 THR A 51 8.111 -16.219 2.516 1.00 0.00 H new ATOM 0 HG23 THR A 51 8.583 -15.131 1.190 1.00 0.00 H new ATOM 792 N ARG A 52 5.427 -13.704 4.748 1.00 0.00 N ATOM 793 CA ARG A 52 4.746 -12.979 5.814 1.00 0.00 C ATOM 794 C ARG A 52 5.605 -11.825 6.322 1.00 0.00 C ATOM 795 O ARG A 52 5.091 -10.764 6.676 1.00 0.00 O ATOM 796 CB ARG A 52 4.407 -13.924 6.968 1.00 0.00 C ATOM 797 CG ARG A 52 5.616 -14.647 7.537 1.00 0.00 C ATOM 798 CD ARG A 52 5.239 -16.013 8.089 1.00 0.00 C ATOM 799 NE ARG A 52 4.604 -16.856 7.079 1.00 0.00 N ATOM 800 CZ ARG A 52 5.281 -17.597 6.209 1.00 0.00 C ATOM 801 NH1 ARG A 52 6.607 -17.599 6.226 1.00 0.00 N ATOM 802 NH2 ARG A 52 4.632 -18.337 5.320 1.00 0.00 N ATOM 0 H ARG A 52 5.562 -14.698 4.934 1.00 0.00 H new ATOM 0 HA ARG A 52 3.822 -12.569 5.407 1.00 0.00 H new ATOM 0 HB2 ARG A 52 3.927 -13.355 7.764 1.00 0.00 H new ATOM 0 HB3 ARG A 52 3.683 -14.661 6.622 1.00 0.00 H new ATOM 0 HG2 ARG A 52 6.371 -14.763 6.760 1.00 0.00 H new ATOM 0 HG3 ARG A 52 6.063 -14.044 8.328 1.00 0.00 H new ATOM 0 HD2 ARG A 52 6.132 -16.510 8.467 1.00 0.00 H new ATOM 0 HD3 ARG A 52 4.562 -15.888 8.934 1.00 0.00 H new ATOM 0 HE ARG A 52 3.585 -16.877 7.040 1.00 0.00 H new ATOM 0 HH11 ARG A 52 7.109 -17.031 6.908 1.00 0.00 H new ATOM 0 HH12 ARG A 52 7.125 -18.169 5.557 1.00 0.00 H new ATOM 0 HH21 ARG A 52 3.612 -18.337 5.304 1.00 0.00 H new ATOM 0 HH22 ARG A 52 5.153 -18.906 4.652 1.00 0.00 H new ATOM 816 N ARG A 53 6.916 -12.041 6.357 1.00 0.00 N ATOM 817 CA ARG A 53 7.847 -11.021 6.824 1.00 0.00 C ATOM 818 C ARG A 53 7.881 -9.836 5.863 1.00 0.00 C ATOM 819 O ARG A 53 7.845 -8.681 6.287 1.00 0.00 O ATOM 820 CB ARG A 53 9.250 -11.610 6.973 1.00 0.00 C ATOM 821 CG ARG A 53 9.327 -12.756 7.969 1.00 0.00 C ATOM 822 CD ARG A 53 9.309 -12.251 9.403 1.00 0.00 C ATOM 823 NE ARG A 53 10.446 -11.381 9.691 1.00 0.00 N ATOM 824 CZ ARG A 53 10.703 -10.881 10.895 1.00 0.00 C ATOM 825 NH1 ARG A 53 9.908 -11.165 11.917 1.00 0.00 N ATOM 826 NH2 ARG A 53 11.757 -10.097 11.078 1.00 0.00 N ATOM 0 H ARG A 53 7.357 -12.914 6.067 1.00 0.00 H new ATOM 0 HA ARG A 53 7.503 -10.669 7.797 1.00 0.00 H new ATOM 0 HB2 ARG A 53 9.592 -11.962 6.000 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.935 -10.821 7.286 1.00 0.00 H new ATOM 0 HG2 ARG A 53 8.488 -13.434 7.811 1.00 0.00 H new ATOM 0 HG3 ARG A 53 10.238 -13.329 7.796 1.00 0.00 H new ATOM 0 HD2 ARG A 53 8.382 -11.708 9.584 1.00 0.00 H new ATOM 0 HD3 ARG A 53 9.320 -13.100 10.087 1.00 0.00 H new ATOM 0 HE ARG A 53 11.078 -11.144 8.926 1.00 0.00 H new ATOM 0 HH11 ARG A 53 9.097 -11.768 11.780 1.00 0.00 H new ATOM 0 HH12 ARG A 53 10.107 -10.780 12.840 1.00 0.00 H new ATOM 0 HH21 ARG A 53 12.371 -9.877 10.294 1.00 0.00 H new ATOM 0 HH22 ARG A 53 11.953 -9.714 12.003 1.00 0.00 H new ATOM 840 N GLU A 54 7.950 -10.131 4.569 1.00 0.00 N ATOM 841 CA GLU A 54 7.990 -9.089 3.550 1.00 0.00 C ATOM 842 C GLU A 54 6.793 -8.152 3.682 1.00 0.00 C ATOM 843 O GLU A 54 6.949 -6.932 3.726 1.00 0.00 O ATOM 844 CB GLU A 54 8.012 -9.713 2.152 1.00 0.00 C ATOM 845 CG GLU A 54 9.354 -10.317 1.776 1.00 0.00 C ATOM 846 CD GLU A 54 10.272 -9.320 1.096 1.00 0.00 C ATOM 847 OE1 GLU A 54 9.950 -8.889 -0.031 1.00 0.00 O ATOM 848 OE2 GLU A 54 11.314 -8.971 1.691 1.00 0.00 O ATOM 0 H GLU A 54 7.979 -11.082 4.202 1.00 0.00 H new ATOM 0 HA GLU A 54 8.901 -8.509 3.696 1.00 0.00 H new ATOM 0 HB2 GLU A 54 7.247 -10.487 2.097 1.00 0.00 H new ATOM 0 HB3 GLU A 54 7.748 -8.951 1.419 1.00 0.00 H new ATOM 0 HG2 GLU A 54 9.840 -10.700 2.673 1.00 0.00 H new ATOM 0 HG3 GLU A 54 9.193 -11.167 1.114 1.00 0.00 H new ATOM 855 N ILE A 55 5.599 -8.733 3.744 1.00 0.00 N ATOM 856 CA ILE A 55 4.376 -7.950 3.871 1.00 0.00 C ATOM 857 C ILE A 55 4.333 -7.211 5.204 1.00 0.00 C ATOM 858 O ILE A 55 4.317 -5.980 5.243 1.00 0.00 O ATOM 859 CB ILE A 55 3.124 -8.839 3.749 1.00 0.00 C ATOM 860 CG1 ILE A 55 3.132 -9.588 2.415 1.00 0.00 C ATOM 861 CG2 ILE A 55 1.863 -7.998 3.883 1.00 0.00 C ATOM 862 CD1 ILE A 55 2.139 -10.728 2.356 1.00 0.00 C ATOM 0 H ILE A 55 5.453 -9.742 3.708 1.00 0.00 H new ATOM 0 HA ILE A 55 4.378 -7.226 3.057 1.00 0.00 H new ATOM 0 HB ILE A 55 3.136 -9.572 4.556 1.00 0.00 H new ATOM 0 HG12 ILE A 55 2.914 -8.885 1.611 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.133 -9.979 2.233 1.00 0.00 H new ATOM 0 HG21 ILE A 55 0.986 -8.640 3.795 1.00 0.00 H new ATOM 0 HG22 ILE A 55 1.856 -7.506 4.855 1.00 0.00 H new ATOM 0 HG23 ILE A 55 1.842 -7.245 3.095 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.200 -11.214 1.382 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.369 -11.452 3.137 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.131 -10.341 2.506 1.00 0.00 H new ATOM 874 N ASP A 56 4.315 -7.969 6.295 1.00 0.00 N ATOM 875 CA ASP A 56 4.277 -7.387 7.631 1.00 0.00 C ATOM 876 C ASP A 56 5.315 -6.278 7.770 1.00 0.00 C ATOM 877 O ASP A 56 5.006 -5.178 8.227 1.00 0.00 O ATOM 878 CB ASP A 56 4.519 -8.465 8.688 1.00 0.00 C ATOM 879 CG ASP A 56 4.099 -8.021 10.075 1.00 0.00 C ATOM 880 OD1 ASP A 56 2.915 -7.665 10.252 1.00 0.00 O ATOM 881 OD2 ASP A 56 4.955 -8.028 10.985 1.00 0.00 O ATOM 0 H ASP A 56 4.326 -8.989 6.280 1.00 0.00 H new ATOM 0 HA ASP A 56 3.288 -6.956 7.784 1.00 0.00 H new ATOM 0 HB2 ASP A 56 3.969 -9.366 8.416 1.00 0.00 H new ATOM 0 HB3 ASP A 56 5.577 -8.728 8.699 1.00 0.00 H new ATOM 886 N ALA A 57 6.549 -6.577 7.375 1.00 0.00 N ATOM 887 CA ALA A 57 7.633 -5.605 7.455 1.00 0.00 C ATOM 888 C ALA A 57 7.338 -4.382 6.593 1.00 0.00 C ATOM 889 O ALA A 57 7.520 -3.246 7.029 1.00 0.00 O ATOM 890 CB ALA A 57 8.947 -6.246 7.035 1.00 0.00 C ATOM 0 H ALA A 57 6.822 -7.484 6.997 1.00 0.00 H new ATOM 0 HA ALA A 57 7.717 -5.275 8.490 1.00 0.00 H new ATOM 0 HB1 ALA A 57 9.748 -5.510 7.099 1.00 0.00 H new ATOM 0 HB2 ALA A 57 9.171 -7.084 7.695 1.00 0.00 H new ATOM 0 HB3 ALA A 57 8.865 -6.605 6.009 1.00 0.00 H new ATOM 896 N TRP A 58 6.885 -4.623 5.368 1.00 0.00 N ATOM 897 CA TRP A 58 6.566 -3.540 4.445 1.00 0.00 C ATOM 898 C TRP A 58 5.587 -2.556 5.076 1.00 0.00 C ATOM 899 O TRP A 58 5.884 -1.368 5.208 1.00 0.00 O ATOM 900 CB TRP A 58 5.978 -4.102 3.150 1.00 0.00 C ATOM 901 CG TRP A 58 5.799 -3.068 2.080 1.00 0.00 C ATOM 902 CD1 TRP A 58 6.739 -2.643 1.186 1.00 0.00 C ATOM 903 CD2 TRP A 58 4.607 -2.328 1.795 1.00 0.00 C ATOM 904 NE1 TRP A 58 6.204 -1.682 0.362 1.00 0.00 N ATOM 905 CE2 TRP A 58 4.897 -1.472 0.714 1.00 0.00 C ATOM 906 CE3 TRP A 58 3.323 -2.306 2.346 1.00 0.00 C ATOM 907 CZ2 TRP A 58 3.949 -0.605 0.177 1.00 0.00 C ATOM 908 CZ3 TRP A 58 2.384 -1.444 1.812 1.00 0.00 C ATOM 909 CH2 TRP A 58 2.700 -0.604 0.736 1.00 0.00 C ATOM 0 H TRP A 58 6.730 -5.558 4.991 1.00 0.00 H new ATOM 0 HA TRP A 58 7.490 -3.008 4.216 1.00 0.00 H new ATOM 0 HB2 TRP A 58 6.630 -4.892 2.776 1.00 0.00 H new ATOM 0 HB3 TRP A 58 5.013 -4.561 3.367 1.00 0.00 H new ATOM 0 HD1 TRP A 58 7.754 -3.008 1.134 1.00 0.00 H new ATOM 0 HE1 TRP A 58 6.700 -1.203 -0.390 1.00 0.00 H new ATOM 0 HE3 TRP A 58 3.069 -2.951 3.174 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 4.191 0.044 -0.652 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 1.389 -1.417 2.231 1.00 0.00 H new ATOM 0 HH2 TRP A 58 1.943 0.057 0.340 1.00 0.00 H new ATOM 920 N PHE A 59 4.420 -3.057 5.466 1.00 0.00 N ATOM 921 CA PHE A 59 3.397 -2.221 6.084 1.00 0.00 C ATOM 922 C PHE A 59 4.009 -1.299 7.134 1.00 0.00 C ATOM 923 O PHE A 59 3.684 -0.114 7.203 1.00 0.00 O ATOM 924 CB PHE A 59 2.314 -3.093 6.723 1.00 0.00 C ATOM 925 CG PHE A 59 1.238 -3.513 5.762 1.00 0.00 C ATOM 926 CD1 PHE A 59 1.556 -4.210 4.607 1.00 0.00 C ATOM 927 CD2 PHE A 59 -0.091 -3.212 6.014 1.00 0.00 C ATOM 928 CE1 PHE A 59 0.569 -4.597 3.721 1.00 0.00 C ATOM 929 CE2 PHE A 59 -1.083 -3.596 5.132 1.00 0.00 C ATOM 930 CZ PHE A 59 -0.753 -4.291 3.985 1.00 0.00 C ATOM 0 H PHE A 59 4.159 -4.038 5.365 1.00 0.00 H new ATOM 0 HA PHE A 59 2.946 -1.606 5.305 1.00 0.00 H new ATOM 0 HB2 PHE A 59 2.779 -3.983 7.147 1.00 0.00 H new ATOM 0 HB3 PHE A 59 1.859 -2.546 7.549 1.00 0.00 H new ATOM 0 HD1 PHE A 59 2.587 -4.453 4.397 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -0.355 -2.671 6.911 1.00 0.00 H new ATOM 0 HE1 PHE A 59 0.830 -5.138 2.823 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -2.115 -3.353 5.339 1.00 0.00 H new ATOM 0 HZ PHE A 59 -1.527 -4.595 3.295 1.00 0.00 H new ATOM 940 N THR A 60 4.899 -1.853 7.953 1.00 0.00 N ATOM 941 CA THR A 60 5.556 -1.082 9.001 1.00 0.00 C ATOM 942 C THR A 60 6.209 0.172 8.434 1.00 0.00 C ATOM 943 O THR A 60 5.787 1.290 8.728 1.00 0.00 O ATOM 944 CB THR A 60 6.625 -1.920 9.728 1.00 0.00 C ATOM 945 OG1 THR A 60 6.074 -3.183 10.120 1.00 0.00 O ATOM 946 CG2 THR A 60 7.147 -1.186 10.953 1.00 0.00 C ATOM 0 H THR A 60 5.181 -2.832 7.910 1.00 0.00 H new ATOM 0 HA THR A 60 4.783 -0.795 9.714 1.00 0.00 H new ATOM 0 HB THR A 60 7.456 -2.084 9.042 1.00 0.00 H new ATOM 0 HG1 THR A 60 5.931 -3.738 9.325 1.00 0.00 H new ATOM 0 HG21 THR A 60 7.900 -1.797 11.450 1.00 0.00 H new ATOM 0 HG22 THR A 60 7.592 -0.239 10.648 1.00 0.00 H new ATOM 0 HG23 THR A 60 6.323 -0.995 11.641 1.00 0.00 H new ATOM 954 N GLU A 61 7.242 -0.020 7.618 1.00 0.00 N ATOM 955 CA GLU A 61 7.953 1.098 7.010 1.00 0.00 C ATOM 956 C GLU A 61 6.974 2.118 6.437 1.00 0.00 C ATOM 957 O GLU A 61 7.076 3.315 6.709 1.00 0.00 O ATOM 958 CB GLU A 61 8.888 0.597 5.908 1.00 0.00 C ATOM 959 CG GLU A 61 8.282 0.667 4.516 1.00 0.00 C ATOM 960 CD GLU A 61 9.275 0.308 3.428 1.00 0.00 C ATOM 961 OE1 GLU A 61 10.492 0.315 3.709 1.00 0.00 O ATOM 962 OE2 GLU A 61 8.835 0.021 2.295 1.00 0.00 O ATOM 0 H GLU A 61 7.604 -0.939 7.363 1.00 0.00 H new ATOM 0 HA GLU A 61 8.545 1.584 7.785 1.00 0.00 H new ATOM 0 HB2 GLU A 61 9.805 1.186 5.926 1.00 0.00 H new ATOM 0 HB3 GLU A 61 9.168 -0.435 6.122 1.00 0.00 H new ATOM 0 HG2 GLU A 61 7.429 -0.009 4.461 1.00 0.00 H new ATOM 0 HG3 GLU A 61 7.903 1.674 4.339 1.00 0.00 H new ATOM 969 N LYS A 62 6.025 1.637 5.641 1.00 0.00 N ATOM 970 CA LYS A 62 5.026 2.504 5.028 1.00 0.00 C ATOM 971 C LYS A 62 4.514 3.535 6.029 1.00 0.00 C ATOM 972 O LYS A 62 4.259 4.687 5.675 1.00 0.00 O ATOM 973 CB LYS A 62 3.858 1.673 4.493 1.00 0.00 C ATOM 974 CG LYS A 62 4.067 1.175 3.073 1.00 0.00 C ATOM 975 CD LYS A 62 4.031 2.316 2.070 1.00 0.00 C ATOM 976 CE LYS A 62 2.620 2.565 1.559 1.00 0.00 C ATOM 977 NZ LYS A 62 2.405 3.993 1.198 1.00 0.00 N ATOM 0 H LYS A 62 5.927 0.650 5.405 1.00 0.00 H new ATOM 0 HA LYS A 62 5.498 3.031 4.199 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.701 0.817 5.150 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.949 2.274 4.529 1.00 0.00 H new ATOM 0 HG2 LYS A 62 5.025 0.660 3.005 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.295 0.447 2.825 1.00 0.00 H new ATOM 0 HD2 LYS A 62 4.416 3.223 2.536 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.687 2.085 1.231 1.00 0.00 H new ATOM 0 HE2 LYS A 62 2.434 1.938 0.687 1.00 0.00 H new ATOM 0 HE3 LYS A 62 1.900 2.271 2.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 1.432 4.121 0.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 2.558 4.590 2.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 3.075 4.267 0.451 1.00 0.00 H new ATOM 991 N LYS A 63 4.366 3.115 7.280 1.00 0.00 N ATOM 992 CA LYS A 63 3.886 4.002 8.334 1.00 0.00 C ATOM 993 C LYS A 63 4.831 5.184 8.521 1.00 0.00 C ATOM 994 O LYS A 63 4.415 6.341 8.456 1.00 0.00 O ATOM 995 CB LYS A 63 3.746 3.234 9.650 1.00 0.00 C ATOM 996 CG LYS A 63 2.767 2.075 9.577 1.00 0.00 C ATOM 997 CD LYS A 63 2.804 1.233 10.841 1.00 0.00 C ATOM 998 CE LYS A 63 1.761 0.127 10.805 1.00 0.00 C ATOM 999 NZ LYS A 63 2.178 -1.056 11.609 1.00 0.00 N ATOM 0 H LYS A 63 4.572 2.165 7.590 1.00 0.00 H new ATOM 0 HA LYS A 63 2.909 4.384 8.037 1.00 0.00 H new ATOM 0 HB2 LYS A 63 4.724 2.854 9.945 1.00 0.00 H new ATOM 0 HB3 LYS A 63 3.423 3.923 10.430 1.00 0.00 H new ATOM 0 HG2 LYS A 63 1.758 2.459 9.424 1.00 0.00 H new ATOM 0 HG3 LYS A 63 3.005 1.451 8.716 1.00 0.00 H new ATOM 0 HD2 LYS A 63 3.795 0.796 10.959 1.00 0.00 H new ATOM 0 HD3 LYS A 63 2.631 1.870 11.709 1.00 0.00 H new ATOM 0 HE2 LYS A 63 0.814 0.509 11.185 1.00 0.00 H new ATOM 0 HE3 LYS A 63 1.590 -0.178 9.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 1.440 -1.787 11.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 3.069 -1.436 11.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 2.316 -0.771 12.600 1.00 0.00 H new