USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 410 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 25 THR OG1 : rot 180:sc= -0.0651 USER MOD Single : A 28 GLN : amide:sc= -4.04! C(o=-4!,f=-4.2!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -121:sc= -1.28! (180deg=-6.87!) USER MOD Single : A 32 MET CE :methyl -175:sc= -5.21 (180deg=-5.35!) USER MOD Single : A 44 GLN : amide:sc= -0.962 K(o=-0.96,f=-2.4!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 HIS : no HD1:sc= -7.25! C(o=-7.2!,f=-10!) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 CYS SG : rot -160:sc= -4.73! USER MOD Single : A 58 THR OG1 : rot -176:sc= -0.427! USER MOD Single : A 63 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 MET CE :methyl -155:sc= -4.06 (180deg=-4.75!) USER MOD Single : A 70 HIS :FLIP no HD1:sc= -0.111 F(o=-0.69,f=-0.11) USER MOD Single : A 71 ASN : amide:sc= 0.36 K(o=0.36,f=-0.73) USER MOD Single : A 72 ASN :FLIP amide:sc= -3.33 F(o=-5.8!,f=-3.3) USER MOD Single : A 73 LYS NZ :NH3+ -150:sc= -0.342 (180deg=-1.39!) USER MOD ----------------------------------------------------------------- ATOM 326 N THR A 25 3.605 -4.359 -2.129 1.00 0.00 N ATOM 327 CA THR A 25 3.132 -5.294 -1.122 1.00 0.00 C ATOM 328 C THR A 25 2.408 -4.547 0.000 1.00 0.00 C ATOM 329 O THR A 25 2.628 -3.353 0.199 1.00 0.00 O ATOM 330 CB THR A 25 4.330 -6.110 -0.635 1.00 0.00 C ATOM 331 OG1 THR A 25 3.767 -7.034 0.293 1.00 0.00 O ATOM 332 CG2 THR A 25 5.300 -5.280 0.209 1.00 0.00 C ATOM 0 HA THR A 25 2.398 -5.985 -1.537 1.00 0.00 H new ATOM 0 HB THR A 25 4.859 -6.525 -1.493 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.476 -7.605 0.657 1.00 0.00 H new ATOM 0 HG21 THR A 25 6.132 -5.907 0.529 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.680 -4.449 -0.385 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.780 -4.892 1.085 1.00 0.00 H new ATOM 340 N ALA A 26 1.559 -5.281 0.704 1.00 0.00 N ATOM 341 CA ALA A 26 0.801 -4.704 1.801 1.00 0.00 C ATOM 342 C ALA A 26 1.684 -3.708 2.556 1.00 0.00 C ATOM 343 O ALA A 26 1.331 -2.537 2.690 1.00 0.00 O ATOM 344 CB ALA A 26 0.279 -5.822 2.705 1.00 0.00 C ATOM 0 H ALA A 26 1.379 -6.271 0.536 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.065 -4.159 1.425 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.290 -5.389 3.528 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.365 -6.485 2.128 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.120 -6.390 3.104 1.00 0.00 H new ATOM 350 N GLU A 27 2.815 -4.210 3.030 1.00 0.00 N ATOM 351 CA GLU A 27 3.751 -3.379 3.768 1.00 0.00 C ATOM 352 C GLU A 27 3.921 -2.026 3.075 1.00 0.00 C ATOM 353 O GLU A 27 3.685 -0.980 3.679 1.00 0.00 O ATOM 354 CB GLU A 27 5.099 -4.084 3.932 1.00 0.00 C ATOM 355 CG GLU A 27 5.331 -4.492 5.388 1.00 0.00 C ATOM 356 CD GLU A 27 6.479 -5.497 5.500 1.00 0.00 C ATOM 357 OE1 GLU A 27 6.194 -6.704 5.342 1.00 0.00 O ATOM 358 OE2 GLU A 27 7.616 -5.036 5.740 1.00 0.00 O ATOM 0 H GLU A 27 3.104 -5.182 2.917 1.00 0.00 H new ATOM 0 HA GLU A 27 3.345 -3.206 4.765 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.132 -4.967 3.294 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.901 -3.423 3.604 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.557 -3.609 5.985 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.420 -4.929 5.797 1.00 0.00 H new ATOM 365 N GLN A 28 4.329 -2.089 1.816 1.00 0.00 N ATOM 366 CA GLN A 28 4.533 -0.882 1.033 1.00 0.00 C ATOM 367 C GLN A 28 3.228 -0.089 0.931 1.00 0.00 C ATOM 368 O GLN A 28 3.210 1.117 1.173 1.00 0.00 O ATOM 369 CB GLN A 28 5.083 -1.214 -0.355 1.00 0.00 C ATOM 370 CG GLN A 28 6.555 -1.624 -0.278 1.00 0.00 C ATOM 371 CD GLN A 28 7.125 -1.887 -1.673 1.00 0.00 C ATOM 372 OE1 GLN A 28 6.496 -1.632 -2.687 1.00 0.00 O ATOM 373 NE2 GLN A 28 8.348 -2.410 -1.669 1.00 0.00 N ATOM 0 H GLN A 28 4.524 -2.958 1.318 1.00 0.00 H new ATOM 0 HA GLN A 28 5.273 -0.264 1.541 1.00 0.00 H new ATOM 0 HB2 GLN A 28 4.500 -2.021 -0.798 1.00 0.00 H new ATOM 0 HB3 GLN A 28 4.977 -0.348 -1.009 1.00 0.00 H new ATOM 0 HG2 GLN A 28 7.130 -0.838 0.211 1.00 0.00 H new ATOM 0 HG3 GLN A 28 6.655 -2.520 0.334 1.00 0.00 H new ATOM 0 HE21 GLN A 28 8.819 -2.599 -0.784 1.00 0.00 H new ATOM 0 HE22 GLN A 28 8.815 -2.622 -2.551 1.00 0.00 H new ATOM 382 N LYS A 29 2.169 -0.798 0.572 1.00 0.00 N ATOM 383 CA LYS A 29 0.863 -0.176 0.435 1.00 0.00 C ATOM 384 C LYS A 29 0.541 0.609 1.708 1.00 0.00 C ATOM 385 O LYS A 29 -0.038 1.693 1.643 1.00 0.00 O ATOM 386 CB LYS A 29 -0.194 -1.222 0.073 1.00 0.00 C ATOM 387 CG LYS A 29 -0.044 -1.672 -1.381 1.00 0.00 C ATOM 388 CD LYS A 29 -0.236 -3.185 -1.509 1.00 0.00 C ATOM 389 CE LYS A 29 -1.591 -3.514 -2.139 1.00 0.00 C ATOM 390 NZ LYS A 29 -2.136 -4.767 -1.570 1.00 0.00 N ATOM 0 H LYS A 29 2.188 -1.798 0.372 1.00 0.00 H new ATOM 0 HA LYS A 29 0.866 0.538 -0.388 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.101 -2.083 0.735 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -1.190 -0.807 0.228 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -0.775 -1.155 -2.003 1.00 0.00 H new ATOM 0 HG3 LYS A 29 0.943 -1.394 -1.752 1.00 0.00 H new ATOM 0 HD2 LYS A 29 0.564 -3.607 -2.118 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -0.166 -3.649 -0.525 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -2.288 -2.695 -1.964 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -1.482 -3.615 -3.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -3.056 -4.976 -2.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -1.477 -5.549 -1.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.259 -4.657 -0.543 1.00 0.00 H new ATOM 404 N GLU A 30 0.929 0.032 2.835 1.00 0.00 N ATOM 405 CA GLU A 30 0.688 0.665 4.121 1.00 0.00 C ATOM 406 C GLU A 30 1.767 1.711 4.408 1.00 0.00 C ATOM 407 O GLU A 30 1.456 2.853 4.740 1.00 0.00 O ATOM 408 CB GLU A 30 0.622 -0.377 5.240 1.00 0.00 C ATOM 409 CG GLU A 30 -0.482 -1.401 4.972 1.00 0.00 C ATOM 410 CD GLU A 30 -0.653 -2.347 6.162 1.00 0.00 C ATOM 411 OE1 GLU A 30 -0.914 -1.827 7.268 1.00 0.00 O ATOM 412 OE2 GLU A 30 -0.518 -3.570 5.939 1.00 0.00 O ATOM 0 H GLU A 30 1.409 -0.867 2.885 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.277 1.170 4.081 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.582 -0.886 5.325 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.439 0.119 6.193 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.422 -0.885 4.775 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.241 -1.976 4.078 1.00 0.00 H new ATOM 419 N LYS A 31 3.013 1.283 4.269 1.00 0.00 N ATOM 420 CA LYS A 31 4.140 2.168 4.510 1.00 0.00 C ATOM 421 C LYS A 31 3.996 3.417 3.638 1.00 0.00 C ATOM 422 O LYS A 31 4.215 4.534 4.106 1.00 0.00 O ATOM 423 CB LYS A 31 5.460 1.423 4.303 1.00 0.00 C ATOM 424 CG LYS A 31 5.858 0.653 5.564 1.00 0.00 C ATOM 425 CD LYS A 31 5.797 -0.857 5.326 1.00 0.00 C ATOM 426 CE LYS A 31 6.986 -1.564 5.979 1.00 0.00 C ATOM 427 NZ LYS A 31 7.675 -2.434 4.999 1.00 0.00 N ATOM 0 H LYS A 31 3.267 0.335 3.992 1.00 0.00 H new ATOM 0 HA LYS A 31 4.148 2.501 5.548 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.364 0.732 3.466 1.00 0.00 H new ATOM 0 HB3 LYS A 31 6.245 2.133 4.043 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.866 0.937 5.865 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.193 0.923 6.384 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.866 -1.255 5.730 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.792 -1.060 4.255 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.684 -0.825 6.372 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.643 -2.160 6.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.668 -3.416 5.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.184 -2.383 4.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.658 -2.115 4.883 1.00 0.00 H new ATOM 441 N MET A 32 3.628 3.187 2.386 1.00 0.00 N ATOM 442 CA MET A 32 3.452 4.280 1.445 1.00 0.00 C ATOM 443 C MET A 32 2.267 5.162 1.843 1.00 0.00 C ATOM 444 O MET A 32 2.370 6.387 1.837 1.00 0.00 O ATOM 445 CB MET A 32 3.219 3.714 0.043 1.00 0.00 C ATOM 446 CG MET A 32 4.532 3.235 -0.580 1.00 0.00 C ATOM 447 SD MET A 32 4.366 3.134 -2.354 1.00 0.00 S ATOM 448 CE MET A 32 3.308 1.702 -2.485 1.00 0.00 C ATOM 0 H MET A 32 3.447 2.260 2.001 1.00 0.00 H new ATOM 0 HA MET A 32 4.354 4.891 1.455 1.00 0.00 H new ATOM 0 HB2 MET A 32 2.513 2.885 0.094 1.00 0.00 H new ATOM 0 HB3 MET A 32 2.769 4.478 -0.591 1.00 0.00 H new ATOM 0 HG2 MET A 32 5.338 3.921 -0.321 1.00 0.00 H new ATOM 0 HG3 MET A 32 4.801 2.259 -0.176 1.00 0.00 H new ATOM 0 HE1 MET A 32 3.175 1.443 -3.535 1.00 0.00 H new ATOM 0 HE2 MET A 32 3.764 0.863 -1.959 1.00 0.00 H new ATOM 0 HE3 MET A 32 2.338 1.924 -2.040 1.00 0.00 H new ATOM 458 N LEU A 33 1.167 4.503 2.180 1.00 0.00 N ATOM 459 CA LEU A 33 -0.037 5.211 2.580 1.00 0.00 C ATOM 460 C LEU A 33 0.333 6.319 3.568 1.00 0.00 C ATOM 461 O LEU A 33 -0.214 7.419 3.505 1.00 0.00 O ATOM 462 CB LEU A 33 -1.081 4.231 3.119 1.00 0.00 C ATOM 463 CG LEU A 33 -2.223 3.877 2.165 1.00 0.00 C ATOM 464 CD1 LEU A 33 -3.300 4.964 2.172 1.00 0.00 C ATOM 465 CD2 LEU A 33 -1.696 3.602 0.755 1.00 0.00 C ATOM 0 H LEU A 33 1.085 3.486 2.184 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.500 5.692 1.718 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.573 3.310 3.404 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.511 4.652 4.028 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.690 2.958 2.519 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.100 4.688 1.485 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -3.705 5.068 3.178 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -2.863 5.911 1.857 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -2.529 3.353 0.097 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.188 4.489 0.377 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.995 2.768 0.785 1.00 0.00 H new ATOM 477 N ALA A 34 1.260 5.991 4.456 1.00 0.00 N ATOM 478 CA ALA A 34 1.709 6.945 5.456 1.00 0.00 C ATOM 479 C ALA A 34 2.840 7.795 4.872 1.00 0.00 C ATOM 480 O ALA A 34 2.725 9.017 4.790 1.00 0.00 O ATOM 481 CB ALA A 34 2.135 6.197 6.721 1.00 0.00 C ATOM 0 H ALA A 34 1.712 5.078 4.504 1.00 0.00 H new ATOM 0 HA ALA A 34 0.899 7.620 5.734 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.472 6.913 7.471 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.289 5.633 7.112 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.949 5.512 6.482 1.00 0.00 H new ATOM 487 N PHE A 35 3.907 7.114 4.480 1.00 0.00 N ATOM 488 CA PHE A 35 5.058 7.790 3.906 1.00 0.00 C ATOM 489 C PHE A 35 4.621 8.957 3.019 1.00 0.00 C ATOM 490 O PHE A 35 5.150 10.062 3.134 1.00 0.00 O ATOM 491 CB PHE A 35 5.799 6.763 3.049 1.00 0.00 C ATOM 492 CG PHE A 35 7.179 7.225 2.577 1.00 0.00 C ATOM 493 CD1 PHE A 35 8.160 7.475 3.485 1.00 0.00 C ATOM 494 CD2 PHE A 35 7.424 7.387 1.249 1.00 0.00 C ATOM 495 CE1 PHE A 35 9.440 7.905 3.047 1.00 0.00 C ATOM 496 CE2 PHE A 35 8.705 7.817 0.811 1.00 0.00 C ATOM 497 CZ PHE A 35 9.686 8.067 1.719 1.00 0.00 C ATOM 0 H PHE A 35 3.998 6.100 4.549 1.00 0.00 H new ATOM 0 HA PHE A 35 5.690 8.188 4.700 1.00 0.00 H new ATOM 0 HB2 PHE A 35 5.912 5.842 3.621 1.00 0.00 H new ATOM 0 HB3 PHE A 35 5.189 6.525 2.177 1.00 0.00 H new ATOM 0 HD1 PHE A 35 7.965 7.346 4.539 1.00 0.00 H new ATOM 0 HD2 PHE A 35 6.645 7.189 0.528 1.00 0.00 H new ATOM 0 HE1 PHE A 35 10.219 8.104 3.768 1.00 0.00 H new ATOM 0 HE2 PHE A 35 8.900 7.945 -0.243 1.00 0.00 H new ATOM 0 HZ PHE A 35 10.660 8.394 1.386 1.00 0.00 H new ATOM 507 N ALA A 36 3.659 8.673 2.153 1.00 0.00 N ATOM 508 CA ALA A 36 3.145 9.685 1.246 1.00 0.00 C ATOM 509 C ALA A 36 2.485 10.802 2.057 1.00 0.00 C ATOM 510 O ALA A 36 2.898 11.958 1.979 1.00 0.00 O ATOM 511 CB ALA A 36 2.178 9.038 0.252 1.00 0.00 C ATOM 0 H ALA A 36 3.222 7.756 2.060 1.00 0.00 H new ATOM 0 HA ALA A 36 3.956 10.130 0.669 1.00 0.00 H new ATOM 0 HB1 ALA A 36 1.793 9.798 -0.428 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.702 8.272 -0.319 1.00 0.00 H new ATOM 0 HB3 ALA A 36 1.349 8.583 0.794 1.00 0.00 H new ATOM 517 N GLU A 37 1.470 10.418 2.817 1.00 0.00 N ATOM 518 CA GLU A 37 0.749 11.373 3.642 1.00 0.00 C ATOM 519 C GLU A 37 1.727 12.330 4.324 1.00 0.00 C ATOM 520 O GLU A 37 1.384 13.477 4.607 1.00 0.00 O ATOM 521 CB GLU A 37 -0.126 10.656 4.672 1.00 0.00 C ATOM 522 CG GLU A 37 -1.577 10.569 4.195 1.00 0.00 C ATOM 523 CD GLU A 37 -2.200 11.962 4.077 1.00 0.00 C ATOM 524 OE1 GLU A 37 -2.047 12.562 2.992 1.00 0.00 O ATOM 525 OE2 GLU A 37 -2.815 12.394 5.076 1.00 0.00 O ATOM 0 H GLU A 37 1.130 9.458 2.879 1.00 0.00 H new ATOM 0 HA GLU A 37 0.091 11.956 2.998 1.00 0.00 H new ATOM 0 HB2 GLU A 37 0.263 9.653 4.849 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -0.084 11.187 5.623 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -1.616 10.066 3.229 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.157 9.965 4.893 1.00 0.00 H new ATOM 532 N ARG A 38 2.927 11.824 4.570 1.00 0.00 N ATOM 533 CA ARG A 38 3.958 12.620 5.214 1.00 0.00 C ATOM 534 C ARG A 38 4.598 13.576 4.205 1.00 0.00 C ATOM 535 O ARG A 38 4.661 14.782 4.440 1.00 0.00 O ATOM 536 CB ARG A 38 5.043 11.729 5.822 1.00 0.00 C ATOM 537 CG ARG A 38 4.451 10.412 6.327 1.00 0.00 C ATOM 538 CD ARG A 38 5.048 10.027 7.682 1.00 0.00 C ATOM 539 NE ARG A 38 4.344 8.844 8.227 1.00 0.00 N ATOM 540 CZ ARG A 38 4.579 8.323 9.439 1.00 0.00 C ATOM 541 NH1 ARG A 38 5.501 8.876 10.239 1.00 0.00 N ATOM 542 NH2 ARG A 38 3.893 7.248 9.851 1.00 0.00 N ATOM 0 H ARG A 38 3.208 10.872 4.335 1.00 0.00 H new ATOM 0 HA ARG A 38 3.485 13.192 6.012 1.00 0.00 H new ATOM 0 HB2 ARG A 38 5.811 11.524 5.076 1.00 0.00 H new ATOM 0 HB3 ARG A 38 5.530 12.252 6.645 1.00 0.00 H new ATOM 0 HG2 ARG A 38 3.369 10.506 6.416 1.00 0.00 H new ATOM 0 HG3 ARG A 38 4.644 9.621 5.602 1.00 0.00 H new ATOM 0 HD2 ARG A 38 6.110 9.810 7.572 1.00 0.00 H new ATOM 0 HD3 ARG A 38 4.964 10.863 8.377 1.00 0.00 H new ATOM 0 HE ARG A 38 3.636 8.398 7.644 1.00 0.00 H new ATOM 0 HH11 ARG A 38 6.024 9.694 9.925 1.00 0.00 H new ATOM 0 HH12 ARG A 38 5.680 8.479 11.162 1.00 0.00 H new ATOM 0 HH21 ARG A 38 3.192 6.826 9.242 1.00 0.00 H new ATOM 0 HH22 ARG A 38 4.072 6.852 10.774 1.00 0.00 H new ATOM 556 N LEU A 39 5.058 13.001 3.103 1.00 0.00 N ATOM 557 CA LEU A 39 5.691 13.787 2.058 1.00 0.00 C ATOM 558 C LEU A 39 4.637 14.658 1.371 1.00 0.00 C ATOM 559 O LEU A 39 4.975 15.596 0.651 1.00 0.00 O ATOM 560 CB LEU A 39 6.460 12.879 1.097 1.00 0.00 C ATOM 561 CG LEU A 39 7.207 11.706 1.735 1.00 0.00 C ATOM 562 CD1 LEU A 39 6.877 10.393 1.022 1.00 0.00 C ATOM 563 CD2 LEU A 39 8.713 11.972 1.777 1.00 0.00 C ATOM 0 H LEU A 39 5.005 12.001 2.912 1.00 0.00 H new ATOM 0 HA LEU A 39 6.433 14.462 2.485 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.758 12.481 0.364 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.180 13.488 0.551 1.00 0.00 H new ATOM 0 HG LEU A 39 6.869 11.607 2.766 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.421 9.575 1.495 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.806 10.202 1.088 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.169 10.465 -0.026 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.220 11.123 2.235 1.00 0.00 H new ATOM 0 HD22 LEU A 39 9.086 12.113 0.763 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.908 12.870 2.363 1.00 0.00 H new ATOM 575 N GLY A 40 3.381 14.316 1.618 1.00 0.00 N ATOM 576 CA GLY A 40 2.276 15.055 1.032 1.00 0.00 C ATOM 577 C GLY A 40 1.943 14.527 -0.365 1.00 0.00 C ATOM 578 O GLY A 40 1.387 15.251 -1.190 1.00 0.00 O ATOM 0 H GLY A 40 3.104 13.537 2.216 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.399 14.974 1.674 1.00 0.00 H new ATOM 0 HA3 GLY A 40 2.532 16.113 0.973 1.00 0.00 H new ATOM 582 N TRP A 41 2.297 13.270 -0.588 1.00 0.00 N ATOM 583 CA TRP A 41 2.044 12.638 -1.871 1.00 0.00 C ATOM 584 C TRP A 41 2.924 13.322 -2.919 1.00 0.00 C ATOM 585 O TRP A 41 2.594 13.329 -4.104 1.00 0.00 O ATOM 586 CB TRP A 41 0.555 12.683 -2.220 1.00 0.00 C ATOM 587 CG TRP A 41 -0.334 11.890 -1.260 1.00 0.00 C ATOM 588 CD1 TRP A 41 -1.034 12.349 -0.214 1.00 0.00 C ATOM 589 CD2 TRP A 41 -0.591 10.470 -1.301 1.00 0.00 C ATOM 590 NE1 TRP A 41 -1.721 11.333 0.420 1.00 0.00 N ATOM 591 CE2 TRP A 41 -1.443 10.154 -0.263 1.00 0.00 C ATOM 592 CE3 TRP A 41 -0.119 9.485 -2.187 1.00 0.00 C ATOM 593 CZ2 TRP A 41 -1.897 8.854 -0.012 1.00 0.00 C ATOM 594 CZ3 TRP A 41 -0.582 8.191 -1.923 1.00 0.00 C ATOM 595 CH2 TRP A 41 -1.440 7.857 -0.881 1.00 0.00 C ATOM 0 H TRP A 41 2.757 12.672 0.099 1.00 0.00 H new ATOM 0 HA TRP A 41 2.304 11.580 -1.836 1.00 0.00 H new ATOM 0 HB2 TRP A 41 0.226 13.722 -2.229 1.00 0.00 H new ATOM 0 HB3 TRP A 41 0.417 12.296 -3.230 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -1.058 13.384 0.095 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -2.322 11.429 1.239 1.00 0.00 H new ATOM 0 HE3 TRP A 41 0.548 9.709 -3.006 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -2.564 8.632 0.808 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -0.250 7.396 -2.574 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -1.752 6.832 -0.743 1.00 0.00 H new ATOM 606 N ARG A 42 4.027 13.882 -2.444 1.00 0.00 N ATOM 607 CA ARG A 42 4.958 14.567 -3.324 1.00 0.00 C ATOM 608 C ARG A 42 6.393 14.379 -2.830 1.00 0.00 C ATOM 609 O ARG A 42 6.663 14.499 -1.636 1.00 0.00 O ATOM 610 CB ARG A 42 4.644 16.063 -3.400 1.00 0.00 C ATOM 611 CG ARG A 42 4.906 16.747 -2.057 1.00 0.00 C ATOM 612 CD ARG A 42 4.667 18.255 -2.154 1.00 0.00 C ATOM 613 NE ARG A 42 5.619 18.857 -3.115 1.00 0.00 N ATOM 614 CZ ARG A 42 5.403 18.937 -4.435 1.00 0.00 C ATOM 615 NH1 ARG A 42 4.268 18.454 -4.959 1.00 0.00 N ATOM 616 NH2 ARG A 42 6.323 19.500 -5.231 1.00 0.00 N ATOM 0 H ARG A 42 4.297 13.875 -1.460 1.00 0.00 H new ATOM 0 HA ARG A 42 4.854 14.134 -4.319 1.00 0.00 H new ATOM 0 HB2 ARG A 42 5.255 16.528 -4.174 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.602 16.205 -3.688 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.255 16.320 -1.294 1.00 0.00 H new ATOM 0 HG3 ARG A 42 5.932 16.557 -1.742 1.00 0.00 H new ATOM 0 HD2 ARG A 42 3.643 18.450 -2.473 1.00 0.00 H new ATOM 0 HD3 ARG A 42 4.788 18.715 -1.173 1.00 0.00 H new ATOM 0 HE ARG A 42 6.493 19.234 -2.750 1.00 0.00 H new ATOM 0 HH11 ARG A 42 3.568 18.025 -4.353 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.104 18.515 -5.964 1.00 0.00 H new ATOM 0 HH21 ARG A 42 7.187 19.867 -4.832 1.00 0.00 H new ATOM 0 HH22 ARG A 42 6.159 19.561 -6.236 1.00 0.00 H new ATOM 630 N ILE A 43 7.277 14.087 -3.773 1.00 0.00 N ATOM 631 CA ILE A 43 8.678 13.882 -3.448 1.00 0.00 C ATOM 632 C ILE A 43 9.508 15.018 -4.048 1.00 0.00 C ATOM 633 O ILE A 43 9.399 15.311 -5.237 1.00 0.00 O ATOM 634 CB ILE A 43 9.131 12.489 -3.891 1.00 0.00 C ATOM 635 CG1 ILE A 43 8.399 11.398 -3.107 1.00 0.00 C ATOM 636 CG2 ILE A 43 10.651 12.348 -3.785 1.00 0.00 C ATOM 637 CD1 ILE A 43 8.696 10.014 -3.685 1.00 0.00 C ATOM 0 H ILE A 43 7.050 13.988 -4.762 1.00 0.00 H new ATOM 0 HA ILE A 43 8.828 13.913 -2.369 1.00 0.00 H new ATOM 0 HB ILE A 43 8.867 12.362 -4.941 1.00 0.00 H new ATOM 0 HG12 ILE A 43 8.702 11.432 -2.061 1.00 0.00 H new ATOM 0 HG13 ILE A 43 7.325 11.584 -3.134 1.00 0.00 H new ATOM 0 HG21 ILE A 43 10.947 11.349 -4.106 1.00 0.00 H new ATOM 0 HG22 ILE A 43 11.131 13.091 -4.423 1.00 0.00 H new ATOM 0 HG23 ILE A 43 10.960 12.504 -2.751 1.00 0.00 H new ATOM 0 HD11 ILE A 43 8.163 9.257 -3.109 1.00 0.00 H new ATOM 0 HD12 ILE A 43 8.369 9.976 -4.724 1.00 0.00 H new ATOM 0 HD13 ILE A 43 9.768 9.821 -3.634 1.00 0.00 H new ATOM 649 N GLN A 44 10.320 15.628 -3.196 1.00 0.00 N ATOM 650 CA GLN A 44 11.169 16.726 -3.627 1.00 0.00 C ATOM 651 C GLN A 44 12.640 16.391 -3.373 1.00 0.00 C ATOM 652 O GLN A 44 12.982 15.239 -3.113 1.00 0.00 O ATOM 653 CB GLN A 44 10.774 18.030 -2.930 1.00 0.00 C ATOM 654 CG GLN A 44 9.266 18.269 -3.027 1.00 0.00 C ATOM 655 CD GLN A 44 8.963 19.740 -3.320 1.00 0.00 C ATOM 656 OE1 GLN A 44 9.147 20.231 -4.422 1.00 0.00 O ATOM 657 NE2 GLN A 44 8.488 20.413 -2.276 1.00 0.00 N ATOM 0 H GLN A 44 10.408 15.383 -2.210 1.00 0.00 H new ATOM 0 HA GLN A 44 11.030 16.869 -4.699 1.00 0.00 H new ATOM 0 HB2 GLN A 44 11.073 17.992 -1.883 1.00 0.00 H new ATOM 0 HB3 GLN A 44 11.308 18.865 -3.383 1.00 0.00 H new ATOM 0 HG2 GLN A 44 8.845 17.643 -3.814 1.00 0.00 H new ATOM 0 HG3 GLN A 44 8.786 17.974 -2.094 1.00 0.00 H new ATOM 0 HE21 GLN A 44 8.358 19.941 -1.381 1.00 0.00 H new ATOM 0 HE22 GLN A 44 8.254 21.401 -2.370 1.00 0.00 H new ATOM 666 N LYS A 45 13.471 17.420 -3.456 1.00 0.00 N ATOM 667 CA LYS A 45 14.897 17.249 -3.238 1.00 0.00 C ATOM 668 C LYS A 45 15.146 16.905 -1.769 1.00 0.00 C ATOM 669 O LYS A 45 16.073 16.161 -1.450 1.00 0.00 O ATOM 670 CB LYS A 45 15.664 18.483 -3.719 1.00 0.00 C ATOM 671 CG LYS A 45 15.739 19.545 -2.620 1.00 0.00 C ATOM 672 CD LYS A 45 16.246 20.876 -3.178 1.00 0.00 C ATOM 673 CE LYS A 45 15.701 22.053 -2.366 1.00 0.00 C ATOM 674 NZ LYS A 45 16.627 22.396 -1.264 1.00 0.00 N ATOM 0 H LYS A 45 13.184 18.375 -3.671 1.00 0.00 H new ATOM 0 HA LYS A 45 15.276 16.416 -3.830 1.00 0.00 H new ATOM 0 HB2 LYS A 45 16.671 18.195 -4.021 1.00 0.00 H new ATOM 0 HB3 LYS A 45 15.175 18.900 -4.599 1.00 0.00 H new ATOM 0 HG2 LYS A 45 14.753 19.684 -2.176 1.00 0.00 H new ATOM 0 HG3 LYS A 45 16.401 19.204 -1.824 1.00 0.00 H new ATOM 0 HD2 LYS A 45 17.336 20.891 -3.160 1.00 0.00 H new ATOM 0 HD3 LYS A 45 15.943 20.977 -4.220 1.00 0.00 H new ATOM 0 HE2 LYS A 45 15.563 22.918 -3.015 1.00 0.00 H new ATOM 0 HE3 LYS A 45 14.722 21.800 -1.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 16.242 23.197 -0.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 16.738 21.575 -0.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 17.553 22.658 -1.658 1.00 0.00 H new ATOM 688 N HIS A 46 14.303 17.462 -0.912 1.00 0.00 N ATOM 689 CA HIS A 46 14.420 17.222 0.517 1.00 0.00 C ATOM 690 C HIS A 46 14.029 15.777 0.829 1.00 0.00 C ATOM 691 O HIS A 46 14.570 15.168 1.750 1.00 0.00 O ATOM 692 CB HIS A 46 13.599 18.243 1.308 1.00 0.00 C ATOM 693 CG HIS A 46 12.110 17.999 1.264 1.00 0.00 C ATOM 694 ND1 HIS A 46 11.278 18.602 0.337 1.00 0.00 N ATOM 695 CD2 HIS A 46 11.312 17.212 2.042 1.00 0.00 C ATOM 696 CE1 HIS A 46 10.038 18.190 0.556 1.00 0.00 C ATOM 697 NE2 HIS A 46 10.061 17.329 1.614 1.00 0.00 N ATOM 0 H HIS A 46 13.536 18.079 -1.179 1.00 0.00 H new ATOM 0 HA HIS A 46 15.456 17.356 0.828 1.00 0.00 H new ATOM 0 HB2 HIS A 46 13.928 18.232 2.347 1.00 0.00 H new ATOM 0 HB3 HIS A 46 13.805 19.240 0.919 1.00 0.00 H new ATOM 0 HD2 HIS A 46 11.642 16.598 2.867 1.00 0.00 H new ATOM 0 HE1 HIS A 46 9.163 18.484 -0.004 1.00 0.00 H new ATOM 0 HE2 HIS A 46 9.250 16.854 2.011 1.00 0.00 H new ATOM 705 N ASP A 47 13.090 15.269 0.043 1.00 0.00 N ATOM 706 CA ASP A 47 12.620 13.906 0.224 1.00 0.00 C ATOM 707 C ASP A 47 13.467 12.961 -0.631 1.00 0.00 C ATOM 708 O ASP A 47 12.930 12.140 -1.373 1.00 0.00 O ATOM 709 CB ASP A 47 11.162 13.763 -0.217 1.00 0.00 C ATOM 710 CG ASP A 47 10.220 14.852 0.300 1.00 0.00 C ATOM 711 OD1 ASP A 47 9.942 14.830 1.519 1.00 0.00 O ATOM 712 OD2 ASP A 47 9.799 15.683 -0.534 1.00 0.00 O ATOM 0 H ASP A 47 12.643 15.777 -0.720 1.00 0.00 H new ATOM 0 HA ASP A 47 12.703 13.659 1.282 1.00 0.00 H new ATOM 0 HB2 ASP A 47 11.126 13.760 -1.306 1.00 0.00 H new ATOM 0 HB3 ASP A 47 10.791 12.794 0.117 1.00 0.00 H new ATOM 717 N ASP A 48 14.777 13.108 -0.497 1.00 0.00 N ATOM 718 CA ASP A 48 15.703 12.278 -1.248 1.00 0.00 C ATOM 719 C ASP A 48 16.096 11.065 -0.402 1.00 0.00 C ATOM 720 O ASP A 48 16.075 9.934 -0.884 1.00 0.00 O ATOM 721 CB ASP A 48 16.980 13.048 -1.590 1.00 0.00 C ATOM 722 CG ASP A 48 17.396 12.990 -3.061 1.00 0.00 C ATOM 723 OD1 ASP A 48 16.489 12.802 -3.901 1.00 0.00 O ATOM 724 OD2 ASP A 48 18.612 13.134 -3.314 1.00 0.00 O ATOM 0 H ASP A 48 15.219 13.789 0.120 1.00 0.00 H new ATOM 0 HA ASP A 48 15.209 11.971 -2.170 1.00 0.00 H new ATOM 0 HB2 ASP A 48 16.843 14.092 -1.308 1.00 0.00 H new ATOM 0 HB3 ASP A 48 17.796 12.657 -0.982 1.00 0.00 H new ATOM 729 N VAL A 49 16.444 11.343 0.846 1.00 0.00 N ATOM 730 CA VAL A 49 16.840 10.288 1.764 1.00 0.00 C ATOM 731 C VAL A 49 15.608 9.475 2.163 1.00 0.00 C ATOM 732 O VAL A 49 15.571 8.261 1.969 1.00 0.00 O ATOM 733 CB VAL A 49 17.574 10.889 2.965 1.00 0.00 C ATOM 734 CG1 VAL A 49 18.010 9.796 3.943 1.00 0.00 C ATOM 735 CG2 VAL A 49 18.770 11.729 2.513 1.00 0.00 C ATOM 0 H VAL A 49 16.460 12.283 1.243 1.00 0.00 H new ATOM 0 HA VAL A 49 17.538 9.604 1.281 1.00 0.00 H new ATOM 0 HB VAL A 49 16.880 11.548 3.486 1.00 0.00 H new ATOM 0 HG11 VAL A 49 18.529 10.249 4.787 1.00 0.00 H new ATOM 0 HG12 VAL A 49 17.133 9.258 4.303 1.00 0.00 H new ATOM 0 HG13 VAL A 49 18.679 9.100 3.437 1.00 0.00 H new ATOM 0 HG21 VAL A 49 19.274 12.144 3.386 1.00 0.00 H new ATOM 0 HG22 VAL A 49 19.466 11.101 1.957 1.00 0.00 H new ATOM 0 HG23 VAL A 49 18.423 12.541 1.874 1.00 0.00 H new ATOM 745 N ALA A 50 14.627 10.177 2.712 1.00 0.00 N ATOM 746 CA ALA A 50 13.396 9.535 3.140 1.00 0.00 C ATOM 747 C ALA A 50 12.949 8.535 2.071 1.00 0.00 C ATOM 748 O ALA A 50 12.424 7.470 2.393 1.00 0.00 O ATOM 749 CB ALA A 50 12.335 10.601 3.420 1.00 0.00 C ATOM 0 H ALA A 50 14.660 11.184 2.870 1.00 0.00 H new ATOM 0 HA ALA A 50 13.554 8.981 4.065 1.00 0.00 H new ATOM 0 HB1 ALA A 50 11.411 10.119 3.741 1.00 0.00 H new ATOM 0 HB2 ALA A 50 12.688 11.269 4.206 1.00 0.00 H new ATOM 0 HB3 ALA A 50 12.148 11.176 2.513 1.00 0.00 H new ATOM 755 N VAL A 51 13.175 8.913 0.821 1.00 0.00 N ATOM 756 CA VAL A 51 12.803 8.063 -0.296 1.00 0.00 C ATOM 757 C VAL A 51 13.693 6.818 -0.304 1.00 0.00 C ATOM 758 O VAL A 51 13.198 5.697 -0.413 1.00 0.00 O ATOM 759 CB VAL A 51 12.873 8.856 -1.603 1.00 0.00 C ATOM 760 CG1 VAL A 51 13.105 7.926 -2.796 1.00 0.00 C ATOM 761 CG2 VAL A 51 11.611 9.698 -1.802 1.00 0.00 C ATOM 0 H VAL A 51 13.611 9.797 0.558 1.00 0.00 H new ATOM 0 HA VAL A 51 11.772 7.725 -0.191 1.00 0.00 H new ATOM 0 HB VAL A 51 13.722 9.536 -1.537 1.00 0.00 H new ATOM 0 HG11 VAL A 51 13.151 8.514 -3.712 1.00 0.00 H new ATOM 0 HG12 VAL A 51 14.044 7.390 -2.662 1.00 0.00 H new ATOM 0 HG13 VAL A 51 12.285 7.211 -2.865 1.00 0.00 H new ATOM 0 HG21 VAL A 51 11.687 10.251 -2.738 1.00 0.00 H new ATOM 0 HG22 VAL A 51 10.739 9.045 -1.836 1.00 0.00 H new ATOM 0 HG23 VAL A 51 11.507 10.399 -0.974 1.00 0.00 H new ATOM 771 N GLU A 52 14.990 7.057 -0.186 1.00 0.00 N ATOM 772 CA GLU A 52 15.954 5.970 -0.177 1.00 0.00 C ATOM 773 C GLU A 52 15.764 5.102 1.069 1.00 0.00 C ATOM 774 O GLU A 52 15.951 3.887 1.018 1.00 0.00 O ATOM 775 CB GLU A 52 17.385 6.505 -0.260 1.00 0.00 C ATOM 776 CG GLU A 52 18.058 6.486 1.114 1.00 0.00 C ATOM 777 CD GLU A 52 18.528 5.076 1.475 1.00 0.00 C ATOM 778 OE1 GLU A 52 19.448 4.589 0.782 1.00 0.00 O ATOM 779 OE2 GLU A 52 17.958 4.517 2.436 1.00 0.00 O ATOM 0 H GLU A 52 15.397 7.988 -0.096 1.00 0.00 H new ATOM 0 HA GLU A 52 15.782 5.350 -1.057 1.00 0.00 H new ATOM 0 HB2 GLU A 52 17.963 5.902 -0.960 1.00 0.00 H new ATOM 0 HB3 GLU A 52 17.374 7.523 -0.650 1.00 0.00 H new ATOM 0 HG2 GLU A 52 18.908 7.168 1.116 1.00 0.00 H new ATOM 0 HG3 GLU A 52 17.360 6.845 1.870 1.00 0.00 H new ATOM 786 N GLN A 53 15.396 5.760 2.158 1.00 0.00 N ATOM 787 CA GLN A 53 15.179 5.064 3.415 1.00 0.00 C ATOM 788 C GLN A 53 14.019 4.075 3.281 1.00 0.00 C ATOM 789 O GLN A 53 13.948 3.092 4.016 1.00 0.00 O ATOM 790 CB GLN A 53 14.926 6.054 4.554 1.00 0.00 C ATOM 791 CG GLN A 53 16.160 6.186 5.449 1.00 0.00 C ATOM 792 CD GLN A 53 15.798 5.958 6.918 1.00 0.00 C ATOM 793 OE1 GLN A 53 15.515 4.853 7.350 1.00 0.00 O ATOM 794 NE2 GLN A 53 15.825 7.062 7.659 1.00 0.00 N ATOM 0 H GLN A 53 15.243 6.768 2.196 1.00 0.00 H new ATOM 0 HA GLN A 53 16.082 4.504 3.658 1.00 0.00 H new ATOM 0 HB2 GLN A 53 14.665 7.029 4.142 1.00 0.00 H new ATOM 0 HB3 GLN A 53 14.075 5.721 5.148 1.00 0.00 H new ATOM 0 HG2 GLN A 53 16.916 5.464 5.141 1.00 0.00 H new ATOM 0 HG3 GLN A 53 16.597 7.177 5.328 1.00 0.00 H new ATOM 0 HE21 GLN A 53 16.071 7.956 7.234 1.00 0.00 H new ATOM 0 HE22 GLN A 53 15.600 7.015 8.653 1.00 0.00 H new ATOM 803 N PHE A 54 13.138 4.370 2.336 1.00 0.00 N ATOM 804 CA PHE A 54 11.984 3.520 2.096 1.00 0.00 C ATOM 805 C PHE A 54 12.370 2.295 1.264 1.00 0.00 C ATOM 806 O PHE A 54 12.300 1.165 1.746 1.00 0.00 O ATOM 807 CB PHE A 54 10.968 4.354 1.314 1.00 0.00 C ATOM 808 CG PHE A 54 9.535 3.825 1.394 1.00 0.00 C ATOM 809 CD1 PHE A 54 8.747 4.155 2.452 1.00 0.00 C ATOM 810 CD2 PHE A 54 9.049 3.025 0.408 1.00 0.00 C ATOM 811 CE1 PHE A 54 7.416 3.664 2.527 1.00 0.00 C ATOM 812 CE2 PHE A 54 7.719 2.534 0.482 1.00 0.00 C ATOM 813 CZ PHE A 54 6.930 2.864 1.540 1.00 0.00 C ATOM 0 H PHE A 54 13.200 5.186 1.727 1.00 0.00 H new ATOM 0 HA PHE A 54 11.577 3.169 3.044 1.00 0.00 H new ATOM 0 HB2 PHE A 54 10.988 5.377 1.689 1.00 0.00 H new ATOM 0 HB3 PHE A 54 11.273 4.392 0.268 1.00 0.00 H new ATOM 0 HD1 PHE A 54 9.133 4.790 3.235 1.00 0.00 H new ATOM 0 HD2 PHE A 54 9.675 2.763 -0.432 1.00 0.00 H new ATOM 0 HE1 PHE A 54 6.790 3.926 3.367 1.00 0.00 H new ATOM 0 HE2 PHE A 54 7.334 1.899 -0.302 1.00 0.00 H new ATOM 0 HZ PHE A 54 5.918 2.491 1.596 1.00 0.00 H new ATOM 823 N CYS A 55 12.768 2.560 0.029 1.00 0.00 N ATOM 824 CA CYS A 55 13.165 1.494 -0.875 1.00 0.00 C ATOM 825 C CYS A 55 14.133 0.570 -0.133 1.00 0.00 C ATOM 826 O CYS A 55 13.920 -0.640 -0.075 1.00 0.00 O ATOM 827 CB CYS A 55 13.778 2.044 -2.165 1.00 0.00 C ATOM 828 SG CYS A 55 13.939 0.705 -3.402 1.00 0.00 S ATOM 0 H CYS A 55 12.824 3.498 -0.367 1.00 0.00 H new ATOM 0 HA CYS A 55 12.285 0.928 -1.181 1.00 0.00 H new ATOM 0 HB2 CYS A 55 13.153 2.844 -2.562 1.00 0.00 H new ATOM 0 HB3 CYS A 55 14.756 2.477 -1.957 1.00 0.00 H new ATOM 0 HG CYS A 55 14.813 1.048 -4.301 1.00 0.00 H new ATOM 834 N ALA A 56 15.175 1.176 0.417 1.00 0.00 N ATOM 835 CA ALA A 56 16.176 0.423 1.154 1.00 0.00 C ATOM 836 C ALA A 56 15.477 -0.572 2.083 1.00 0.00 C ATOM 837 O ALA A 56 15.957 -1.688 2.276 1.00 0.00 O ATOM 838 CB ALA A 56 17.085 1.390 1.914 1.00 0.00 C ATOM 0 H ALA A 56 15.348 2.180 0.367 1.00 0.00 H new ATOM 0 HA ALA A 56 16.806 -0.148 0.472 1.00 0.00 H new ATOM 0 HB1 ALA A 56 17.836 0.825 2.467 1.00 0.00 H new ATOM 0 HB2 ALA A 56 17.580 2.056 1.207 1.00 0.00 H new ATOM 0 HB3 ALA A 56 16.488 1.979 2.611 1.00 0.00 H new ATOM 844 N GLU A 57 14.356 -0.132 2.633 1.00 0.00 N ATOM 845 CA GLU A 57 13.586 -0.970 3.537 1.00 0.00 C ATOM 846 C GLU A 57 12.572 -1.805 2.753 1.00 0.00 C ATOM 847 O GLU A 57 12.760 -3.008 2.572 1.00 0.00 O ATOM 848 CB GLU A 57 12.891 -0.128 4.609 1.00 0.00 C ATOM 849 CG GLU A 57 13.466 -0.422 5.996 1.00 0.00 C ATOM 850 CD GLU A 57 12.458 -0.073 7.092 1.00 0.00 C ATOM 851 OE1 GLU A 57 12.484 1.095 7.537 1.00 0.00 O ATOM 852 OE2 GLU A 57 11.683 -0.982 7.461 1.00 0.00 O ATOM 0 H GLU A 57 13.962 0.794 2.470 1.00 0.00 H new ATOM 0 HA GLU A 57 14.272 -1.649 4.044 1.00 0.00 H new ATOM 0 HB2 GLU A 57 13.011 0.931 4.379 1.00 0.00 H new ATOM 0 HB3 GLU A 57 11.821 -0.337 4.603 1.00 0.00 H new ATOM 0 HG2 GLU A 57 13.735 -1.476 6.066 1.00 0.00 H new ATOM 0 HG3 GLU A 57 14.382 0.151 6.143 1.00 0.00 H new ATOM 859 N THR A 58 11.519 -1.135 2.308 1.00 0.00 N ATOM 860 CA THR A 58 10.475 -1.801 1.548 1.00 0.00 C ATOM 861 C THR A 58 11.071 -2.506 0.328 1.00 0.00 C ATOM 862 O THR A 58 10.871 -3.705 0.141 1.00 0.00 O ATOM 863 CB THR A 58 9.414 -0.758 1.189 1.00 0.00 C ATOM 864 OG1 THR A 58 10.100 0.486 1.297 1.00 0.00 O ATOM 865 CG2 THR A 58 8.306 -0.665 2.239 1.00 0.00 C ATOM 0 H THR A 58 11.366 -0.138 2.459 1.00 0.00 H new ATOM 0 HA THR A 58 9.996 -2.585 2.135 1.00 0.00 H new ATOM 0 HB THR A 58 8.977 -1.003 0.221 1.00 0.00 H new ATOM 0 HG1 THR A 58 9.470 1.221 1.148 1.00 0.00 H new ATOM 0 HG21 THR A 58 7.580 0.089 1.936 1.00 0.00 H new ATOM 0 HG22 THR A 58 7.809 -1.631 2.330 1.00 0.00 H new ATOM 0 HG23 THR A 58 8.738 -0.387 3.200 1.00 0.00 H new ATOM 873 N GLY A 59 11.791 -1.732 -0.470 1.00 0.00 N ATOM 874 CA GLY A 59 12.417 -2.267 -1.667 1.00 0.00 C ATOM 875 C GLY A 59 11.776 -1.686 -2.929 1.00 0.00 C ATOM 876 O GLY A 59 12.023 -2.167 -4.033 1.00 0.00 O ATOM 0 H GLY A 59 11.955 -0.738 -0.311 1.00 0.00 H new ATOM 0 HA2 GLY A 59 13.483 -2.038 -1.658 1.00 0.00 H new ATOM 0 HA3 GLY A 59 12.325 -3.353 -1.675 1.00 0.00 H new ATOM 880 N VAL A 60 10.964 -0.660 -2.722 1.00 0.00 N ATOM 881 CA VAL A 60 10.285 -0.008 -3.829 1.00 0.00 C ATOM 882 C VAL A 60 11.130 1.170 -4.318 1.00 0.00 C ATOM 883 O VAL A 60 11.428 2.085 -3.552 1.00 0.00 O ATOM 884 CB VAL A 60 8.873 0.404 -3.407 1.00 0.00 C ATOM 885 CG1 VAL A 60 8.903 1.215 -2.110 1.00 0.00 C ATOM 886 CG2 VAL A 60 8.172 1.181 -4.524 1.00 0.00 C ATOM 0 H VAL A 60 10.761 -0.264 -1.804 1.00 0.00 H new ATOM 0 HA VAL A 60 10.172 -0.697 -4.666 1.00 0.00 H new ATOM 0 HB VAL A 60 8.300 -0.505 -3.220 1.00 0.00 H new ATOM 0 HG11 VAL A 60 7.887 1.495 -1.832 1.00 0.00 H new ATOM 0 HG12 VAL A 60 9.344 0.614 -1.315 1.00 0.00 H new ATOM 0 HG13 VAL A 60 9.500 2.115 -2.257 1.00 0.00 H new ATOM 0 HG21 VAL A 60 7.170 1.462 -4.199 1.00 0.00 H new ATOM 0 HG22 VAL A 60 8.744 2.080 -4.756 1.00 0.00 H new ATOM 0 HG23 VAL A 60 8.102 0.555 -5.414 1.00 0.00 H new ATOM 896 N ARG A 61 11.493 1.108 -5.591 1.00 0.00 N ATOM 897 CA ARG A 61 12.298 2.158 -6.191 1.00 0.00 C ATOM 898 C ARG A 61 11.611 3.515 -6.025 1.00 0.00 C ATOM 899 O ARG A 61 10.451 3.582 -5.620 1.00 0.00 O ATOM 900 CB ARG A 61 12.531 1.891 -7.680 1.00 0.00 C ATOM 901 CG ARG A 61 13.318 0.595 -7.888 1.00 0.00 C ATOM 902 CD ARG A 61 14.321 0.741 -9.033 1.00 0.00 C ATOM 903 NE ARG A 61 15.338 -0.331 -8.956 1.00 0.00 N ATOM 904 CZ ARG A 61 16.071 -0.748 -9.997 1.00 0.00 C ATOM 905 NH1 ARG A 61 15.906 -0.185 -11.202 1.00 0.00 N ATOM 906 NH2 ARG A 61 16.971 -1.728 -9.834 1.00 0.00 N ATOM 0 H ARG A 61 11.244 0.347 -6.223 1.00 0.00 H new ATOM 0 HA ARG A 61 13.261 2.170 -5.680 1.00 0.00 H new ATOM 0 HB2 ARG A 61 11.573 1.826 -8.196 1.00 0.00 H new ATOM 0 HB3 ARG A 61 13.075 2.726 -8.122 1.00 0.00 H new ATOM 0 HG2 ARG A 61 13.844 0.334 -6.970 1.00 0.00 H new ATOM 0 HG3 ARG A 61 12.630 -0.222 -8.105 1.00 0.00 H new ATOM 0 HD2 ARG A 61 13.802 0.693 -9.990 1.00 0.00 H new ATOM 0 HD3 ARG A 61 14.805 1.717 -8.981 1.00 0.00 H new ATOM 0 HE ARG A 61 15.491 -0.781 -8.053 1.00 0.00 H new ATOM 0 HH11 ARG A 61 15.222 0.561 -11.327 1.00 0.00 H new ATOM 0 HH12 ARG A 61 16.464 -0.503 -11.994 1.00 0.00 H new ATOM 0 HH21 ARG A 61 17.098 -2.157 -8.917 1.00 0.00 H new ATOM 0 HH22 ARG A 61 17.529 -2.045 -10.627 1.00 0.00 H new ATOM 920 N ARG A 62 12.355 4.563 -6.347 1.00 0.00 N ATOM 921 CA ARG A 62 11.831 5.914 -6.239 1.00 0.00 C ATOM 922 C ARG A 62 10.698 6.127 -7.245 1.00 0.00 C ATOM 923 O ARG A 62 9.549 6.332 -6.857 1.00 0.00 O ATOM 924 CB ARG A 62 12.928 6.951 -6.489 1.00 0.00 C ATOM 925 CG ARG A 62 12.346 8.366 -6.528 1.00 0.00 C ATOM 926 CD ARG A 62 13.392 9.376 -7.003 1.00 0.00 C ATOM 927 NE ARG A 62 12.870 10.139 -8.159 1.00 0.00 N ATOM 928 CZ ARG A 62 13.637 10.836 -9.008 1.00 0.00 C ATOM 929 NH1 ARG A 62 14.966 10.871 -8.835 1.00 0.00 N ATOM 930 NH2 ARG A 62 13.077 11.498 -10.029 1.00 0.00 N ATOM 0 H ARG A 62 13.316 4.504 -6.683 1.00 0.00 H new ATOM 0 HA ARG A 62 11.450 6.042 -5.226 1.00 0.00 H new ATOM 0 HB2 ARG A 62 13.681 6.885 -5.704 1.00 0.00 H new ATOM 0 HB3 ARG A 62 13.430 6.734 -7.432 1.00 0.00 H new ATOM 0 HG2 ARG A 62 11.483 8.390 -7.194 1.00 0.00 H new ATOM 0 HG3 ARG A 62 11.991 8.644 -5.536 1.00 0.00 H new ATOM 0 HD2 ARG A 62 13.646 10.058 -6.191 1.00 0.00 H new ATOM 0 HD3 ARG A 62 14.309 8.858 -7.283 1.00 0.00 H new ATOM 0 HE ARG A 62 11.863 10.134 -8.319 1.00 0.00 H new ATOM 0 HH11 ARG A 62 15.393 10.367 -8.057 1.00 0.00 H new ATOM 0 HH12 ARG A 62 15.551 11.401 -9.481 1.00 0.00 H new ATOM 0 HH21 ARG A 62 12.066 11.472 -10.161 1.00 0.00 H new ATOM 0 HH22 ARG A 62 13.662 12.028 -10.675 1.00 0.00 H new ATOM 944 N GLN A 63 11.062 6.070 -8.517 1.00 0.00 N ATOM 945 CA GLN A 63 10.090 6.254 -9.582 1.00 0.00 C ATOM 946 C GLN A 63 8.818 5.457 -9.283 1.00 0.00 C ATOM 947 O GLN A 63 7.710 5.954 -9.478 1.00 0.00 O ATOM 948 CB GLN A 63 10.680 5.857 -10.937 1.00 0.00 C ATOM 949 CG GLN A 63 10.472 4.366 -11.211 1.00 0.00 C ATOM 950 CD GLN A 63 11.076 3.967 -12.558 1.00 0.00 C ATOM 951 OE1 GLN A 63 10.932 4.649 -13.559 1.00 0.00 O ATOM 952 NE2 GLN A 63 11.759 2.826 -12.528 1.00 0.00 N ATOM 0 H GLN A 63 12.016 5.899 -8.835 1.00 0.00 H new ATOM 0 HA GLN A 63 9.830 7.311 -9.632 1.00 0.00 H new ATOM 0 HB2 GLN A 63 10.212 6.444 -11.727 1.00 0.00 H new ATOM 0 HB3 GLN A 63 11.745 6.089 -10.956 1.00 0.00 H new ATOM 0 HG2 GLN A 63 10.930 3.779 -10.415 1.00 0.00 H new ATOM 0 HG3 GLN A 63 9.406 4.136 -11.204 1.00 0.00 H new ATOM 0 HE21 GLN A 63 11.841 2.304 -11.656 1.00 0.00 H new ATOM 0 HE22 GLN A 63 12.201 2.474 -13.377 1.00 0.00 H new ATOM 961 N VAL A 64 9.021 4.234 -8.816 1.00 0.00 N ATOM 962 CA VAL A 64 7.904 3.364 -8.488 1.00 0.00 C ATOM 963 C VAL A 64 7.143 3.945 -7.294 1.00 0.00 C ATOM 964 O VAL A 64 5.943 4.200 -7.383 1.00 0.00 O ATOM 965 CB VAL A 64 8.405 1.939 -8.242 1.00 0.00 C ATOM 966 CG1 VAL A 64 7.257 1.019 -7.824 1.00 0.00 C ATOM 967 CG2 VAL A 64 9.127 1.391 -9.475 1.00 0.00 C ATOM 0 H VAL A 64 9.942 3.825 -8.657 1.00 0.00 H new ATOM 0 HA VAL A 64 7.205 3.309 -9.323 1.00 0.00 H new ATOM 0 HB VAL A 64 9.122 1.973 -7.422 1.00 0.00 H new ATOM 0 HG11 VAL A 64 7.640 0.013 -7.655 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.806 1.394 -6.905 1.00 0.00 H new ATOM 0 HG13 VAL A 64 6.505 0.994 -8.613 1.00 0.00 H new ATOM 0 HG21 VAL A 64 9.473 0.377 -9.273 1.00 0.00 H new ATOM 0 HG22 VAL A 64 8.442 1.379 -10.322 1.00 0.00 H new ATOM 0 HG23 VAL A 64 9.981 2.026 -9.709 1.00 0.00 H new ATOM 977 N LEU A 65 7.873 4.137 -6.205 1.00 0.00 N ATOM 978 CA LEU A 65 7.282 4.683 -4.995 1.00 0.00 C ATOM 979 C LEU A 65 6.586 6.005 -5.325 1.00 0.00 C ATOM 980 O LEU A 65 5.470 6.253 -4.870 1.00 0.00 O ATOM 981 CB LEU A 65 8.334 4.800 -3.891 1.00 0.00 C ATOM 982 CG LEU A 65 7.928 5.614 -2.661 1.00 0.00 C ATOM 983 CD1 LEU A 65 6.689 5.016 -1.992 1.00 0.00 C ATOM 984 CD2 LEU A 65 9.097 5.752 -1.684 1.00 0.00 C ATOM 0 H LEU A 65 8.868 3.924 -6.135 1.00 0.00 H new ATOM 0 HA LEU A 65 6.519 4.009 -4.605 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.603 3.795 -3.565 1.00 0.00 H new ATOM 0 HB3 LEU A 65 9.232 5.247 -4.318 1.00 0.00 H new ATOM 0 HG LEU A 65 7.663 6.619 -2.989 1.00 0.00 H new ATOM 0 HD11 LEU A 65 6.422 5.614 -1.120 1.00 0.00 H new ATOM 0 HD12 LEU A 65 5.859 5.014 -2.699 1.00 0.00 H new ATOM 0 HD13 LEU A 65 6.902 3.994 -1.679 1.00 0.00 H new ATOM 0 HD21 LEU A 65 8.781 6.335 -0.819 1.00 0.00 H new ATOM 0 HD22 LEU A 65 9.417 4.763 -1.358 1.00 0.00 H new ATOM 0 HD23 LEU A 65 9.927 6.257 -2.178 1.00 0.00 H new ATOM 996 N LYS A 66 7.274 6.819 -6.112 1.00 0.00 N ATOM 997 CA LYS A 66 6.736 8.109 -6.507 1.00 0.00 C ATOM 998 C LYS A 66 5.536 7.895 -7.432 1.00 0.00 C ATOM 999 O LYS A 66 4.457 8.436 -7.191 1.00 0.00 O ATOM 1000 CB LYS A 66 7.833 8.983 -7.117 1.00 0.00 C ATOM 1001 CG LYS A 66 7.338 10.415 -7.332 1.00 0.00 C ATOM 1002 CD LYS A 66 8.485 11.333 -7.760 1.00 0.00 C ATOM 1003 CE LYS A 66 8.283 11.830 -9.193 1.00 0.00 C ATOM 1004 NZ LYS A 66 7.287 12.924 -9.227 1.00 0.00 N ATOM 0 H LYS A 66 8.199 6.610 -6.487 1.00 0.00 H new ATOM 0 HA LYS A 66 6.374 8.653 -5.635 1.00 0.00 H new ATOM 0 HB2 LYS A 66 8.704 8.990 -6.461 1.00 0.00 H new ATOM 0 HB3 LYS A 66 8.154 8.559 -8.068 1.00 0.00 H new ATOM 0 HG2 LYS A 66 6.557 10.423 -8.093 1.00 0.00 H new ATOM 0 HG3 LYS A 66 6.890 10.791 -6.412 1.00 0.00 H new ATOM 0 HD2 LYS A 66 8.547 12.184 -7.081 1.00 0.00 H new ATOM 0 HD3 LYS A 66 9.431 10.797 -7.687 1.00 0.00 H new ATOM 0 HE2 LYS A 66 9.231 12.181 -9.599 1.00 0.00 H new ATOM 0 HE3 LYS A 66 7.950 11.007 -9.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 7.162 13.249 -10.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 6.378 12.578 -8.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 7.620 13.715 -8.639 1.00 0.00 H new ATOM 1018 N ILE A 67 5.763 7.105 -8.471 1.00 0.00 N ATOM 1019 CA ILE A 67 4.714 6.812 -9.432 1.00 0.00 C ATOM 1020 C ILE A 67 3.465 6.335 -8.689 1.00 0.00 C ATOM 1021 O ILE A 67 2.343 6.628 -9.100 1.00 0.00 O ATOM 1022 CB ILE A 67 5.215 5.825 -10.489 1.00 0.00 C ATOM 1023 CG1 ILE A 67 6.169 6.510 -11.470 1.00 0.00 C ATOM 1024 CG2 ILE A 67 4.046 5.148 -11.205 1.00 0.00 C ATOM 1025 CD1 ILE A 67 7.183 5.514 -12.035 1.00 0.00 C ATOM 0 H ILE A 67 6.659 6.659 -8.668 1.00 0.00 H new ATOM 0 HA ILE A 67 4.436 7.714 -9.977 1.00 0.00 H new ATOM 0 HB ILE A 67 5.780 5.041 -9.984 1.00 0.00 H new ATOM 0 HG12 ILE A 67 5.599 6.956 -12.285 1.00 0.00 H new ATOM 0 HG13 ILE A 67 6.693 7.322 -10.966 1.00 0.00 H new ATOM 0 HG21 ILE A 67 4.430 4.452 -11.951 1.00 0.00 H new ATOM 0 HG22 ILE A 67 3.440 4.605 -10.480 1.00 0.00 H new ATOM 0 HG23 ILE A 67 3.433 5.904 -11.696 1.00 0.00 H new ATOM 0 HD11 ILE A 67 7.849 6.027 -12.729 1.00 0.00 H new ATOM 0 HD12 ILE A 67 7.767 5.088 -11.220 1.00 0.00 H new ATOM 0 HD13 ILE A 67 6.656 4.717 -12.559 1.00 0.00 H new ATOM 1037 N TRP A 68 3.701 5.608 -7.607 1.00 0.00 N ATOM 1038 CA TRP A 68 2.609 5.087 -6.802 1.00 0.00 C ATOM 1039 C TRP A 68 1.767 6.272 -6.324 1.00 0.00 C ATOM 1040 O TRP A 68 0.602 6.401 -6.697 1.00 0.00 O ATOM 1041 CB TRP A 68 3.137 4.227 -5.652 1.00 0.00 C ATOM 1042 CG TRP A 68 2.043 3.673 -4.737 1.00 0.00 C ATOM 1043 CD1 TRP A 68 1.352 2.533 -4.873 1.00 0.00 C ATOM 1044 CD2 TRP A 68 1.541 4.284 -3.530 1.00 0.00 C ATOM 1045 NE1 TRP A 68 0.444 2.366 -3.847 1.00 0.00 N ATOM 1046 CE2 TRP A 68 0.563 3.465 -3.005 1.00 0.00 C ATOM 1047 CE3 TRP A 68 1.901 5.490 -2.903 1.00 0.00 C ATOM 1048 CZ2 TRP A 68 -0.136 3.762 -1.828 1.00 0.00 C ATOM 1049 CZ3 TRP A 68 1.193 5.773 -1.729 1.00 0.00 C ATOM 1050 CH2 TRP A 68 0.206 4.959 -1.187 1.00 0.00 C ATOM 0 H TRP A 68 4.633 5.367 -7.269 1.00 0.00 H new ATOM 0 HA TRP A 68 1.976 4.425 -7.393 1.00 0.00 H new ATOM 0 HB2 TRP A 68 3.706 3.395 -6.066 1.00 0.00 H new ATOM 0 HB3 TRP A 68 3.829 4.821 -5.055 1.00 0.00 H new ATOM 0 HD1 TRP A 68 1.488 1.833 -5.684 1.00 0.00 H new ATOM 0 HE1 TRP A 68 -0.196 1.581 -3.729 1.00 0.00 H new ATOM 0 HE3 TRP A 68 2.663 6.146 -3.296 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 -0.897 3.104 -1.436 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 1.431 6.689 -1.208 1.00 0.00 H new ATOM 0 HH2 TRP A 68 -0.295 5.248 -0.275 1.00 0.00 H new ATOM 1061 N MET A 69 2.390 7.107 -5.506 1.00 0.00 N ATOM 1062 CA MET A 69 1.713 8.277 -4.973 1.00 0.00 C ATOM 1063 C MET A 69 1.025 9.068 -6.087 1.00 0.00 C ATOM 1064 O MET A 69 -0.156 9.396 -5.983 1.00 0.00 O ATOM 1065 CB MET A 69 2.728 9.175 -4.261 1.00 0.00 C ATOM 1066 CG MET A 69 3.301 8.480 -3.024 1.00 0.00 C ATOM 1067 SD MET A 69 4.075 9.681 -1.954 1.00 0.00 S ATOM 1068 CE MET A 69 5.701 9.748 -2.689 1.00 0.00 C ATOM 0 H MET A 69 3.356 6.997 -5.199 1.00 0.00 H new ATOM 0 HA MET A 69 0.952 7.943 -4.267 1.00 0.00 H new ATOM 0 HB2 MET A 69 3.536 9.431 -4.946 1.00 0.00 H new ATOM 0 HB3 MET A 69 2.250 10.110 -3.969 1.00 0.00 H new ATOM 0 HG2 MET A 69 2.507 7.961 -2.488 1.00 0.00 H new ATOM 0 HG3 MET A 69 4.028 7.726 -3.324 1.00 0.00 H new ATOM 0 HE1 MET A 69 6.425 10.072 -1.942 1.00 0.00 H new ATOM 0 HE2 MET A 69 5.976 8.759 -3.055 1.00 0.00 H new ATOM 0 HE3 MET A 69 5.696 10.454 -3.519 1.00 0.00 H new ATOM 1078 N HIS A 70 1.794 9.352 -7.129 1.00 0.00 N ATOM 1079 CA HIS A 70 1.274 10.098 -8.262 1.00 0.00 C ATOM 1080 C HIS A 70 0.130 9.315 -8.910 1.00 0.00 C ATOM 1081 O HIS A 70 -0.624 9.862 -9.714 1.00 0.00 O ATOM 1082 CB HIS A 70 2.393 10.439 -9.248 1.00 0.00 C ATOM 1083 CG HIS A 70 1.998 11.450 -10.298 1.00 0.00 C ATOM 1084 ND1 HIS A 70 1.164 11.340 -11.372 1.00 0.00 N flip ATOM 1085 CD2 HIS A 70 2.482 12.746 -10.310 1.00 0.00 C flip ATOM 1086 CE1 HIS A 70 1.138 12.507 -12.004 1.00 0.00 C flip ATOM 1087 NE2 HIS A 70 1.955 13.380 -11.347 1.00 0.00 N flip ATOM 0 H HIS A 70 2.773 9.079 -7.212 1.00 0.00 H new ATOM 0 HA HIS A 70 0.868 11.050 -7.920 1.00 0.00 H new ATOM 0 HB2 HIS A 70 3.249 10.823 -8.692 1.00 0.00 H new ATOM 0 HB3 HIS A 70 2.719 9.524 -9.743 1.00 0.00 H new ATOM 0 HD2 HIS A 70 3.172 13.169 -9.595 1.00 0.00 H new ATOM 0 HE1 HIS A 70 0.565 12.729 -12.892 1.00 0.00 H new ATOM 0 HE2 HIS A 70 2.129 14.350 -11.608 1.00 0.00 H new ATOM 1095 N ASN A 71 0.037 8.048 -8.536 1.00 0.00 N ATOM 1096 CA ASN A 71 -1.002 7.184 -9.071 1.00 0.00 C ATOM 1097 C ASN A 71 -2.119 7.035 -8.036 1.00 0.00 C ATOM 1098 O ASN A 71 -3.189 6.513 -8.343 1.00 0.00 O ATOM 1099 CB ASN A 71 -0.454 5.789 -9.380 1.00 0.00 C ATOM 1100 CG ASN A 71 -0.075 5.663 -10.857 1.00 0.00 C ATOM 1101 OD1 ASN A 71 -0.693 4.943 -11.624 1.00 0.00 O ATOM 1102 ND2 ASN A 71 0.972 6.402 -11.211 1.00 0.00 N ATOM 0 H ASN A 71 0.664 7.598 -7.869 1.00 0.00 H new ATOM 0 HA ASN A 71 -1.376 7.636 -9.990 1.00 0.00 H new ATOM 0 HB2 ASN A 71 0.420 5.592 -8.759 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -1.201 5.037 -9.127 1.00 0.00 H new ATOM 0 HD21 ASN A 71 1.303 6.388 -12.176 1.00 0.00 H new ATOM 0 HD22 ASN A 71 1.444 6.983 -10.518 1.00 0.00 H new ATOM 1109 N ASN A 72 -1.830 7.503 -6.830 1.00 0.00 N ATOM 1110 CA ASN A 72 -2.797 7.428 -5.748 1.00 0.00 C ATOM 1111 C ASN A 72 -3.086 8.838 -5.230 1.00 0.00 C ATOM 1112 O ASN A 72 -3.714 9.003 -4.185 1.00 0.00 O ATOM 1113 CB ASN A 72 -2.255 6.598 -4.582 1.00 0.00 C ATOM 1114 CG ASN A 72 -1.980 5.157 -5.016 1.00 0.00 C ATOM 1115 OD1 ASN A 72 -0.688 4.844 -5.064 1.00 0.00 O flip ATOM 1116 ND2 ASN A 72 -2.881 4.381 -5.290 1.00 0.00 N flip ATOM 0 H ASN A 72 -0.941 7.935 -6.579 1.00 0.00 H new ATOM 0 HA ASN A 72 -3.701 6.959 -6.135 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -1.337 7.050 -4.205 1.00 0.00 H new ATOM 0 HB3 ASN A 72 -2.973 6.604 -3.762 1.00 0.00 H new ATOM 0 HD21 ASN A 72 -3.852 4.687 -5.232 1.00 0.00 H new ATOM 0 HD22 ASN A 72 -2.663 3.427 -5.577 1.00 0.00 H new ATOM 1123 N LYS A 73 -2.614 9.820 -5.984 1.00 0.00 N ATOM 1124 CA LYS A 73 -2.813 11.211 -5.614 1.00 0.00 C ATOM 1125 C LYS A 73 -4.005 11.774 -6.391 1.00 0.00 C ATOM 1126 O LYS A 73 -4.615 12.757 -5.972 1.00 0.00 O ATOM 1127 CB LYS A 73 -1.522 12.007 -5.807 1.00 0.00 C ATOM 1128 CG LYS A 73 -1.282 12.314 -7.287 1.00 0.00 C ATOM 1129 CD LYS A 73 -0.108 13.278 -7.464 1.00 0.00 C ATOM 1130 CE LYS A 73 -0.588 14.731 -7.472 1.00 0.00 C ATOM 1131 NZ LYS A 73 -1.592 14.939 -8.538 1.00 0.00 N ATOM 0 H LYS A 73 -2.094 9.680 -6.850 1.00 0.00 H new ATOM 0 HA LYS A 73 -3.054 11.293 -4.554 1.00 0.00 H new ATOM 0 HB2 LYS A 73 -1.577 12.938 -5.243 1.00 0.00 H new ATOM 0 HB3 LYS A 73 -0.679 11.442 -5.408 1.00 0.00 H new ATOM 0 HG2 LYS A 73 -1.081 11.388 -7.826 1.00 0.00 H new ATOM 0 HG3 LYS A 73 -2.182 12.748 -7.723 1.00 0.00 H new ATOM 0 HD2 LYS A 73 0.611 13.133 -6.658 1.00 0.00 H new ATOM 0 HD3 LYS A 73 0.411 13.057 -8.397 1.00 0.00 H new ATOM 0 HE2 LYS A 73 -1.020 14.983 -6.503 1.00 0.00 H new ATOM 0 HE3 LYS A 73 0.259 15.399 -7.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 -1.539 15.920 -8.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 -1.401 14.288 -9.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 -2.543 14.755 -8.160 1.00 0.00 H new