USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 162 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 26 CYS SG : rot 8:sc= -1.1 USER MOD Set 1.2: A 29 CYS SG : rot -54:sc= -1.32! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -8.69! C(o=-12!,f=-12!) USER MOD Set 1.4: A 39 CYS SG : rot 80:sc= -0.752 USER MOD Single : A 25 GLN : amide:sc= -0.0183 X(o=-0.018,f=-0.034) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0364) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -164:sc= 1.36 (180deg=1.23) USER MOD Single : A 42 LYS NZ :NH3+ 157:sc= 0.727 (180deg=0.419) USER MOD ----------------------------------------------------------------- ATOM 332 N ASP A 22 -19.143 9.645 -24.680 1.00 0.00 N ATOM 333 CA ASP A 22 -20.208 10.043 -23.776 1.00 0.00 C ATOM 334 C ASP A 22 -19.736 9.869 -22.330 1.00 0.00 C ATOM 335 O ASP A 22 -18.774 9.148 -22.071 1.00 0.00 O ATOM 336 CB ASP A 22 -21.452 9.177 -23.975 1.00 0.00 C ATOM 337 CG ASP A 22 -22.504 9.761 -24.919 1.00 0.00 C ATOM 338 OD1 ASP A 22 -23.341 10.545 -24.421 1.00 0.00 O ATOM 339 OD2 ASP A 22 -22.448 9.411 -26.118 1.00 0.00 O ATOM 0 HA ASP A 22 -20.456 11.083 -23.985 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -21.142 8.205 -24.358 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -21.914 9.004 -23.003 1.00 0.00 H new ATOM 344 N ARG A 23 -20.436 10.541 -21.428 1.00 0.00 N ATOM 345 CA ARG A 23 -20.100 10.469 -20.017 1.00 0.00 C ATOM 346 C ARG A 23 -20.328 9.052 -19.488 1.00 0.00 C ATOM 347 O ARG A 23 -19.942 8.734 -18.364 1.00 0.00 O ATOM 348 CB ARG A 23 -20.942 11.452 -19.200 1.00 0.00 C ATOM 349 CG ARG A 23 -20.392 11.597 -17.780 1.00 0.00 C ATOM 350 CD ARG A 23 -19.000 12.233 -17.793 1.00 0.00 C ATOM 351 NE ARG A 23 -18.882 13.218 -16.695 1.00 0.00 N ATOM 352 CZ ARG A 23 -17.717 13.648 -16.194 1.00 0.00 C ATOM 353 NH1 ARG A 23 -16.562 13.183 -16.689 1.00 0.00 N ATOM 354 NH2 ARG A 23 -17.706 14.544 -15.197 1.00 0.00 N ATOM 0 H ARG A 23 -21.234 11.137 -21.647 1.00 0.00 H new ATOM 0 HA ARG A 23 -19.048 10.734 -19.913 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -20.951 12.425 -19.692 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -21.975 11.106 -19.160 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -21.070 12.209 -17.184 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -20.344 10.618 -17.303 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -18.238 11.461 -17.684 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -18.824 12.722 -18.751 1.00 0.00 H new ATOM 0 HE ARG A 23 -19.742 13.593 -16.295 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -16.570 12.501 -17.448 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -15.675 13.511 -16.307 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -18.585 14.898 -14.820 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -16.819 14.871 -14.815 1.00 0.00 H new ATOM 368 N ASP A 24 -20.955 8.236 -20.324 1.00 0.00 N ATOM 369 CA ASP A 24 -21.239 6.861 -19.955 1.00 0.00 C ATOM 370 C ASP A 24 -20.676 5.923 -21.026 1.00 0.00 C ATOM 371 O ASP A 24 -21.208 4.837 -21.246 1.00 0.00 O ATOM 372 CB ASP A 24 -22.746 6.616 -19.859 1.00 0.00 C ATOM 373 CG ASP A 24 -23.211 5.950 -18.562 1.00 0.00 C ATOM 374 OD1 ASP A 24 -22.703 4.843 -18.277 1.00 0.00 O ATOM 375 OD2 ASP A 24 -24.065 6.563 -17.884 1.00 0.00 O ATOM 0 H ASP A 24 -21.274 8.502 -21.256 1.00 0.00 H new ATOM 0 HA ASP A 24 -20.780 6.671 -18.985 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -23.262 7.570 -19.965 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -23.052 5.993 -20.700 1.00 0.00 H new ATOM 380 N GLN A 25 -19.606 6.378 -21.661 1.00 0.00 N ATOM 381 CA GLN A 25 -18.966 5.594 -22.703 1.00 0.00 C ATOM 382 C GLN A 25 -17.556 5.187 -22.270 1.00 0.00 C ATOM 383 O GLN A 25 -17.125 5.510 -21.165 1.00 0.00 O ATOM 384 CB GLN A 25 -18.933 6.363 -24.026 1.00 0.00 C ATOM 385 CG GLN A 25 -19.982 5.824 -25.000 1.00 0.00 C ATOM 386 CD GLN A 25 -19.604 6.145 -26.447 1.00 0.00 C ATOM 387 OE1 GLN A 25 -18.590 5.703 -26.964 1.00 0.00 O ATOM 388 NE2 GLN A 25 -20.471 6.938 -27.069 1.00 0.00 N ATOM 0 H GLN A 25 -19.166 7.279 -21.474 1.00 0.00 H new ATOM 0 HA GLN A 25 -19.552 4.689 -22.862 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -19.114 7.422 -23.840 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -17.942 6.283 -24.473 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -20.078 4.745 -24.876 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -20.955 6.259 -24.770 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -21.300 7.272 -26.577 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -20.307 7.212 -28.038 1.00 0.00 H new ATOM 397 N CYS A 26 -16.876 4.485 -23.165 1.00 0.00 N ATOM 398 CA CYS A 26 -15.524 4.030 -22.888 1.00 0.00 C ATOM 399 C CYS A 26 -14.570 4.753 -23.842 1.00 0.00 C ATOM 400 O CYS A 26 -14.845 4.861 -25.036 1.00 0.00 O ATOM 401 CB CYS A 26 -15.403 2.509 -23.005 1.00 0.00 C ATOM 402 SG CYS A 26 -13.679 1.992 -22.679 1.00 0.00 S ATOM 0 H CYS A 26 -17.236 4.220 -24.082 1.00 0.00 H new ATOM 0 HA CYS A 26 -15.260 4.271 -21.858 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -16.076 2.027 -22.296 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -15.706 2.187 -24.002 1.00 0.00 H new ATOM 0 HG CYS A 26 -12.992 3.013 -22.260 1.00 0.00 H new ATOM 407 N ALA A 27 -13.469 5.228 -23.279 1.00 0.00 N ATOM 408 CA ALA A 27 -12.473 5.937 -24.064 1.00 0.00 C ATOM 409 C ALA A 27 -11.269 5.023 -24.299 1.00 0.00 C ATOM 410 O ALA A 27 -10.127 5.479 -24.288 1.00 0.00 O ATOM 411 CB ALA A 27 -12.089 7.235 -23.350 1.00 0.00 C ATOM 0 H ALA A 27 -13.245 5.136 -22.288 1.00 0.00 H new ATOM 0 HA ALA A 27 -12.876 6.208 -25.040 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -11.342 7.767 -23.939 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -12.973 7.862 -23.234 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.678 7.002 -22.368 1.00 0.00 H new ATOM 417 N TYR A 28 -11.566 3.748 -24.506 1.00 0.00 N ATOM 418 CA TYR A 28 -10.522 2.765 -24.743 1.00 0.00 C ATOM 419 C TYR A 28 -10.875 1.867 -25.930 1.00 0.00 C ATOM 420 O TYR A 28 -10.099 1.750 -26.877 1.00 0.00 O ATOM 421 CB TYR A 28 -10.451 1.912 -23.476 1.00 0.00 C ATOM 422 CG TYR A 28 -9.064 1.328 -23.196 1.00 0.00 C ATOM 423 CD1 TYR A 28 -8.010 2.166 -22.897 1.00 0.00 C ATOM 424 CD2 TYR A 28 -8.869 -0.037 -23.243 1.00 0.00 C ATOM 425 CE1 TYR A 28 -6.705 1.618 -22.633 1.00 0.00 C ATOM 426 CE2 TYR A 28 -7.564 -0.586 -22.980 1.00 0.00 C ATOM 427 CZ TYR A 28 -6.547 0.268 -22.687 1.00 0.00 C ATOM 428 OH TYR A 28 -5.315 -0.251 -22.439 1.00 0.00 O ATOM 0 H TYR A 28 -12.515 3.373 -24.514 1.00 0.00 H new ATOM 0 HA TYR A 28 -9.576 3.256 -24.969 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -10.757 2.519 -22.624 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -11.168 1.095 -23.560 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.164 3.234 -22.861 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -9.694 -0.693 -23.477 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.872 2.263 -22.398 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.397 -1.652 -23.015 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.351 -1.228 -22.511 1.00 0.00 H new ATOM 438 N CYS A 29 -12.047 1.255 -25.841 1.00 0.00 N ATOM 439 CA CYS A 29 -12.511 0.371 -26.896 1.00 0.00 C ATOM 440 C CYS A 29 -13.516 1.137 -27.757 1.00 0.00 C ATOM 441 O CYS A 29 -13.647 0.870 -28.951 1.00 0.00 O ATOM 442 CB CYS A 29 -13.110 -0.919 -26.329 1.00 0.00 C ATOM 443 SG CYS A 29 -14.535 -0.525 -25.249 1.00 0.00 S ATOM 0 H CYS A 29 -12.689 1.354 -25.054 1.00 0.00 H new ATOM 0 HA CYS A 29 -11.667 0.062 -27.513 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -13.429 -1.570 -27.143 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -12.354 -1.463 -25.763 1.00 0.00 H new ATOM 0 HG CYS A 29 -14.168 0.329 -24.340 1.00 0.00 H new ATOM 448 N LYS A 30 -14.202 2.074 -27.118 1.00 0.00 N ATOM 449 CA LYS A 30 -15.192 2.881 -27.811 1.00 0.00 C ATOM 450 C LYS A 30 -16.582 2.281 -27.585 1.00 0.00 C ATOM 451 O LYS A 30 -17.470 2.433 -28.422 1.00 0.00 O ATOM 452 CB LYS A 30 -14.821 3.033 -29.287 1.00 0.00 C ATOM 453 CG LYS A 30 -15.384 4.334 -29.864 1.00 0.00 C ATOM 454 CD LYS A 30 -14.287 5.393 -29.999 1.00 0.00 C ATOM 455 CE LYS A 30 -14.439 6.478 -28.932 1.00 0.00 C ATOM 456 NZ LYS A 30 -14.688 7.794 -29.561 1.00 0.00 N ATOM 0 H LYS A 30 -14.092 2.292 -26.128 1.00 0.00 H new ATOM 0 HA LYS A 30 -15.211 3.892 -27.405 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -13.736 3.022 -29.396 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.206 2.184 -29.852 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -15.830 4.141 -30.840 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -16.179 4.708 -29.219 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -13.308 4.922 -29.907 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -14.332 5.844 -30.990 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -15.263 6.226 -28.264 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.537 6.525 -28.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.789 8.519 -28.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.889 8.040 -30.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -15.561 7.750 -30.124 1.00 0.00 H new ATOM 470 N GLU A 31 -16.725 1.613 -26.450 1.00 0.00 N ATOM 471 CA GLU A 31 -17.991 0.990 -26.103 1.00 0.00 C ATOM 472 C GLU A 31 -18.823 1.930 -25.228 1.00 0.00 C ATOM 473 O GLU A 31 -18.341 2.979 -24.805 1.00 0.00 O ATOM 474 CB GLU A 31 -17.768 -0.354 -25.407 1.00 0.00 C ATOM 475 CG GLU A 31 -19.030 -1.218 -25.467 1.00 0.00 C ATOM 476 CD GLU A 31 -19.758 -1.218 -24.122 1.00 0.00 C ATOM 477 OE1 GLU A 31 -19.508 -0.275 -23.341 1.00 0.00 O ATOM 478 OE2 GLU A 31 -20.548 -2.163 -23.904 1.00 0.00 O ATOM 0 H GLU A 31 -15.985 1.490 -25.759 1.00 0.00 H new ATOM 0 HA GLU A 31 -18.543 0.798 -27.023 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -16.940 -0.880 -25.881 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -17.486 -0.187 -24.367 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -19.695 -0.843 -26.245 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -18.764 -2.239 -25.740 1.00 0.00 H new ATOM 485 N LYS A 32 -20.058 1.519 -24.982 1.00 0.00 N ATOM 486 CA LYS A 32 -20.962 2.310 -24.165 1.00 0.00 C ATOM 487 C LYS A 32 -21.560 1.425 -23.069 1.00 0.00 C ATOM 488 O LYS A 32 -22.079 0.346 -23.352 1.00 0.00 O ATOM 489 CB LYS A 32 -22.011 3.000 -25.039 1.00 0.00 C ATOM 490 CG LYS A 32 -22.899 1.971 -25.743 1.00 0.00 C ATOM 491 CD LYS A 32 -23.915 2.659 -26.657 1.00 0.00 C ATOM 492 CE LYS A 32 -24.217 1.801 -27.887 1.00 0.00 C ATOM 493 NZ LYS A 32 -24.838 0.519 -27.485 1.00 0.00 N ATOM 0 H LYS A 32 -20.454 0.648 -25.334 1.00 0.00 H new ATOM 0 HA LYS A 32 -20.419 3.113 -23.666 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -22.626 3.657 -24.425 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -21.516 3.627 -25.781 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -22.280 1.291 -26.328 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -23.422 1.368 -25.001 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -24.836 2.847 -26.106 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -23.528 3.628 -26.972 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -24.885 2.340 -28.559 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -23.297 1.609 -28.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -25.175 0.016 -28.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -24.135 -0.067 -26.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -25.641 0.706 -26.851 1.00 0.00 H new ATOM 507 N GLY A 33 -21.468 1.914 -21.842 1.00 0.00 N ATOM 508 CA GLY A 33 -21.993 1.182 -20.703 1.00 0.00 C ATOM 509 C GLY A 33 -20.945 1.068 -19.593 1.00 0.00 C ATOM 510 O GLY A 33 -21.283 1.103 -18.410 1.00 0.00 O ATOM 0 H GLY A 33 -21.037 2.809 -21.611 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -22.880 1.686 -20.320 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -22.304 0.186 -21.018 1.00 0.00 H new ATOM 514 N HIS A 34 -19.696 0.934 -20.014 1.00 0.00 N ATOM 515 CA HIS A 34 -18.598 0.815 -19.071 1.00 0.00 C ATOM 516 C HIS A 34 -17.593 1.944 -19.308 1.00 0.00 C ATOM 517 O HIS A 34 -17.580 2.553 -20.376 1.00 0.00 O ATOM 518 CB HIS A 34 -17.959 -0.573 -19.151 1.00 0.00 C ATOM 519 CG HIS A 34 -17.146 -0.803 -20.402 1.00 0.00 C ATOM 520 ND1 HIS A 34 -17.629 -1.503 -21.493 1.00 0.00 N ATOM 521 CD2 HIS A 34 -15.878 -0.417 -20.724 1.00 0.00 C ATOM 522 CE1 HIS A 34 -16.687 -1.532 -22.423 1.00 0.00 C ATOM 523 NE2 HIS A 34 -15.602 -0.859 -21.944 1.00 0.00 N ATOM 0 H HIS A 34 -19.420 0.905 -20.996 1.00 0.00 H new ATOM 0 HA HIS A 34 -18.976 0.919 -18.054 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -17.318 -0.717 -18.282 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -18.744 -1.327 -19.096 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -18.554 -1.925 -21.568 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -15.212 0.152 -20.093 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -16.764 -2.005 -23.391 1.00 0.00 H new ATOM 531 N TRP A 35 -16.776 2.189 -18.294 1.00 0.00 N ATOM 532 CA TRP A 35 -15.771 3.235 -18.378 1.00 0.00 C ATOM 533 C TRP A 35 -14.442 2.582 -18.765 1.00 0.00 C ATOM 534 O TRP A 35 -14.272 1.373 -18.611 1.00 0.00 O ATOM 535 CB TRP A 35 -15.689 4.025 -17.071 1.00 0.00 C ATOM 536 CG TRP A 35 -16.608 5.249 -17.026 1.00 0.00 C ATOM 537 CD1 TRP A 35 -17.864 5.355 -17.481 1.00 0.00 C ATOM 538 CD2 TRP A 35 -16.289 6.543 -16.474 1.00 0.00 C ATOM 539 NE1 TRP A 35 -18.375 6.618 -17.264 1.00 0.00 N ATOM 540 CE2 TRP A 35 -17.387 7.363 -16.632 1.00 0.00 C ATOM 541 CE3 TRP A 35 -15.111 7.006 -15.861 1.00 0.00 C ATOM 542 CZ2 TRP A 35 -17.417 8.696 -16.204 1.00 0.00 C ATOM 543 CZ3 TRP A 35 -15.157 8.340 -15.438 1.00 0.00 C ATOM 544 CH2 TRP A 35 -16.255 9.179 -15.591 1.00 0.00 C ATOM 0 H TRP A 35 -16.790 1.681 -17.410 1.00 0.00 H new ATOM 0 HA TRP A 35 -16.038 3.965 -19.142 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -15.941 3.364 -16.242 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -14.660 4.350 -16.919 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -18.408 4.553 -17.958 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -19.307 6.945 -17.520 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -14.240 6.382 -15.727 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -18.290 9.318 -16.340 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -14.278 8.746 -14.959 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -16.212 10.199 -15.238 1.00 0.00 H new ATOM 555 N ALA A 36 -13.534 3.410 -19.259 1.00 0.00 N ATOM 556 CA ALA A 36 -12.226 2.929 -19.670 1.00 0.00 C ATOM 557 C ALA A 36 -11.534 2.267 -18.477 1.00 0.00 C ATOM 558 O ALA A 36 -10.834 1.268 -18.636 1.00 0.00 O ATOM 559 CB ALA A 36 -11.412 4.089 -20.245 1.00 0.00 C ATOM 0 H ALA A 36 -13.678 4.412 -19.384 1.00 0.00 H new ATOM 0 HA ALA A 36 -12.322 2.179 -20.455 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -10.431 3.728 -20.553 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.932 4.506 -21.107 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.292 4.861 -19.485 1.00 0.00 H new ATOM 565 N LYS A 37 -11.753 2.851 -17.307 1.00 0.00 N ATOM 566 CA LYS A 37 -11.159 2.331 -16.088 1.00 0.00 C ATOM 567 C LYS A 37 -11.725 0.938 -15.804 1.00 0.00 C ATOM 568 O LYS A 37 -11.205 0.213 -14.958 1.00 0.00 O ATOM 569 CB LYS A 37 -11.350 3.319 -14.935 1.00 0.00 C ATOM 570 CG LYS A 37 -10.263 4.395 -14.950 1.00 0.00 C ATOM 571 CD LYS A 37 -10.649 5.551 -15.874 1.00 0.00 C ATOM 572 CE LYS A 37 -10.351 6.901 -15.218 1.00 0.00 C ATOM 573 NZ LYS A 37 -9.538 7.747 -16.119 1.00 0.00 N ATOM 0 H LYS A 37 -12.334 3.679 -17.178 1.00 0.00 H new ATOM 0 HA LYS A 37 -10.081 2.220 -16.207 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.331 3.787 -15.011 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.325 2.785 -13.985 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -10.104 4.770 -13.939 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -9.320 3.960 -15.281 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.100 5.470 -16.812 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -11.709 5.488 -16.118 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.285 7.409 -14.977 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.821 6.746 -14.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.345 8.659 -15.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.639 7.268 -16.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.058 7.910 -17.005 1.00 0.00 H new ATOM 587 N ASP A 38 -12.784 0.606 -16.528 1.00 0.00 N ATOM 588 CA ASP A 38 -13.426 -0.688 -16.365 1.00 0.00 C ATOM 589 C ASP A 38 -13.614 -1.335 -17.738 1.00 0.00 C ATOM 590 O ASP A 38 -14.560 -2.094 -17.946 1.00 0.00 O ATOM 591 CB ASP A 38 -14.805 -0.540 -15.719 1.00 0.00 C ATOM 592 CG ASP A 38 -15.147 -1.603 -14.674 1.00 0.00 C ATOM 593 OD1 ASP A 38 -15.434 -2.744 -15.097 1.00 0.00 O ATOM 594 OD2 ASP A 38 -15.113 -1.251 -13.474 1.00 0.00 O ATOM 0 H ASP A 38 -13.214 1.210 -17.229 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.792 -1.302 -15.725 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -14.866 0.442 -15.250 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -15.562 -0.566 -16.503 1.00 0.00 H new ATOM 599 N CYS A 39 -12.697 -1.014 -18.639 1.00 0.00 N ATOM 600 CA CYS A 39 -12.750 -1.555 -19.986 1.00 0.00 C ATOM 601 C CYS A 39 -12.423 -3.048 -19.917 1.00 0.00 C ATOM 602 O CYS A 39 -11.412 -3.439 -19.336 1.00 0.00 O ATOM 603 CB CYS A 39 -11.810 -0.807 -20.933 1.00 0.00 C ATOM 604 SG CYS A 39 -12.053 -1.395 -22.650 1.00 0.00 S ATOM 0 H CYS A 39 -11.913 -0.386 -18.462 1.00 0.00 H new ATOM 0 HA CYS A 39 -13.752 -1.422 -20.395 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -12.001 0.265 -20.876 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -10.775 -0.963 -20.629 1.00 0.00 H new ATOM 0 HG CYS A 39 -13.101 -0.820 -23.161 1.00 0.00 H new ATOM 609 N PRO A 40 -13.320 -3.862 -20.534 1.00 0.00 N ATOM 610 CA PRO A 40 -13.137 -5.304 -20.549 1.00 0.00 C ATOM 611 C PRO A 40 -12.040 -5.707 -21.535 1.00 0.00 C ATOM 612 O PRO A 40 -11.748 -6.892 -21.695 1.00 0.00 O ATOM 613 CB PRO A 40 -14.500 -5.870 -20.911 1.00 0.00 C ATOM 614 CG PRO A 40 -15.274 -4.723 -21.538 1.00 0.00 C ATOM 615 CD PRO A 40 -14.529 -3.434 -21.232 1.00 0.00 C ATOM 0 HA PRO A 40 -12.801 -5.696 -19.589 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -14.405 -6.703 -21.607 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -15.012 -6.250 -20.027 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -15.362 -4.866 -22.615 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -16.287 -4.682 -21.138 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -14.288 -2.890 -22.145 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -15.129 -2.767 -20.613 1.00 0.00 H new ATOM 623 N LYS A 41 -11.462 -4.700 -22.172 1.00 0.00 N ATOM 624 CA LYS A 41 -10.403 -4.934 -23.140 1.00 0.00 C ATOM 625 C LYS A 41 -9.076 -4.426 -22.571 1.00 0.00 C ATOM 626 O LYS A 41 -8.089 -4.312 -23.296 1.00 0.00 O ATOM 627 CB LYS A 41 -10.768 -4.320 -24.492 1.00 0.00 C ATOM 628 CG LYS A 41 -9.751 -4.716 -25.566 1.00 0.00 C ATOM 629 CD LYS A 41 -9.245 -3.484 -26.321 1.00 0.00 C ATOM 630 CE LYS A 41 -7.720 -3.502 -26.438 1.00 0.00 C ATOM 631 NZ LYS A 41 -7.100 -2.911 -25.232 1.00 0.00 N ATOM 0 H LYS A 41 -11.707 -3.719 -22.037 1.00 0.00 H new ATOM 0 HA LYS A 41 -10.283 -6.002 -23.323 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -11.763 -4.651 -24.789 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -10.806 -3.234 -24.404 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -8.911 -5.234 -25.103 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -10.209 -5.414 -26.267 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -9.689 -3.455 -27.316 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -9.563 -2.579 -25.803 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.372 -4.527 -26.568 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.411 -2.945 -27.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -6.105 -2.681 -25.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -7.610 -2.044 -24.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -7.148 -3.592 -24.448 1.00 0.00 H new ATOM 645 N LYS A 42 -9.096 -4.134 -21.279 1.00 0.00 N ATOM 646 CA LYS A 42 -7.907 -3.640 -20.606 1.00 0.00 C ATOM 647 C LYS A 42 -7.010 -4.822 -20.232 1.00 0.00 C ATOM 648 O LYS A 42 -7.493 -5.938 -20.046 1.00 0.00 O ATOM 649 CB LYS A 42 -8.292 -2.760 -19.414 1.00 0.00 C ATOM 650 CG LYS A 42 -8.447 -1.299 -19.840 1.00 0.00 C ATOM 651 CD LYS A 42 -7.166 -0.510 -19.564 1.00 0.00 C ATOM 652 CE LYS A 42 -7.368 0.980 -19.849 1.00 0.00 C ATOM 653 NZ LYS A 42 -7.893 1.670 -18.648 1.00 0.00 N ATOM 0 H LYS A 42 -9.916 -4.230 -20.681 1.00 0.00 H new ATOM 0 HA LYS A 42 -7.330 -2.999 -21.273 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.226 -3.117 -18.980 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.530 -2.838 -18.639 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.687 -1.249 -20.902 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -9.280 -0.846 -19.303 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -6.866 -0.648 -18.525 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.356 -0.896 -20.183 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -6.422 1.430 -20.150 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -8.061 1.107 -20.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -7.666 2.683 -18.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -8.925 1.549 -18.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -7.458 1.263 -17.796 1.00 0.00 H new