USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 280 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 28 CYS SG : rot 139:sc= 0.273 USER MOD Set 1.2: A 31 CYS SG : rot -65:sc= 0.459 USER MOD Set 1.3: A 49 CYS SG : rot -124:sc= -0.317 USER MOD Set 1.4: A 52 HIS :FLIP no HE2:sc= -0.0435 F(o=-0.34,f=0.37) USER MOD Set 2.1: A 42 CYS SG : rot 110:sc= 0.898 USER MOD Set 2.2: A 44 CYS SG : rot -80:sc= -1.22 USER MOD Set 2.3: A 46 ASN : amide:sc= -6.72! C(o=-23!,f=-24!) USER MOD Set 2.4: A 58 HIS : no HE2:sc= -16.1! C(o=-23!,f=-32!) USER MOD Set 2.5: A 60 CYS SG : rot 119:sc= 0.0608 USER MOD Single : A 30 MET CE :methyl 167:sc=-0.00409 (180deg=-0.262) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -168:sc=-0.000152 (180deg=-0.0946) USER MOD Single : A 38 THR OG1 : rot -8:sc= 1.29 USER MOD Single : A 54 TYR OH : rot 180:sc= 0.199 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 359 N ARG A 27 8.311 -3.013 -6.072 1.00 0.00 N ATOM 360 CA ARG A 27 8.173 -3.900 -4.923 1.00 0.00 C ATOM 361 C ARG A 27 6.737 -3.904 -4.408 1.00 0.00 C ATOM 362 O ARG A 27 6.066 -2.872 -4.399 1.00 0.00 O ATOM 363 CB ARG A 27 9.126 -3.473 -3.805 1.00 0.00 C ATOM 364 CG ARG A 27 10.479 -4.164 -3.859 1.00 0.00 C ATOM 365 CD ARG A 27 11.252 -3.978 -2.564 1.00 0.00 C ATOM 366 NE ARG A 27 12.695 -3.947 -2.787 1.00 0.00 N ATOM 367 CZ ARG A 27 13.576 -3.605 -1.854 1.00 0.00 C ATOM 368 NH1 ARG A 27 13.164 -3.268 -0.640 1.00 0.00 N ATOM 369 NH2 ARG A 27 14.873 -3.601 -2.134 1.00 0.00 N ATOM 0 HA ARG A 27 8.428 -4.910 -5.243 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.276 -2.395 -3.859 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.659 -3.682 -2.842 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.338 -5.228 -4.050 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.059 -3.765 -4.691 1.00 0.00 H new ATOM 0 HD2 ARG A 27 10.939 -3.050 -2.085 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.009 -4.789 -1.877 1.00 0.00 H new ATOM 0 HE ARG A 27 13.045 -4.202 -3.710 1.00 0.00 H new ATOM 0 HH11 ARG A 27 12.168 -3.271 -0.420 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.843 -3.006 0.075 1.00 0.00 H new ATOM 0 HH21 ARG A 27 15.194 -3.861 -3.067 1.00 0.00 H new ATOM 0 HH22 ARG A 27 15.549 -3.338 -1.417 1.00 0.00 H new ATOM 383 N CYS A 28 6.271 -5.073 -3.980 1.00 0.00 N ATOM 384 CA CYS A 28 4.914 -5.213 -3.464 1.00 0.00 C ATOM 385 C CYS A 28 4.578 -4.077 -2.503 1.00 0.00 C ATOM 386 O CYS A 28 5.462 -3.512 -1.858 1.00 0.00 O ATOM 387 CB CYS A 28 4.752 -6.560 -2.756 1.00 0.00 C ATOM 388 SG CYS A 28 3.024 -7.005 -2.393 1.00 0.00 S ATOM 0 H CYS A 28 6.813 -5.937 -3.980 1.00 0.00 H new ATOM 0 HA CYS A 28 4.225 -5.168 -4.307 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.194 -7.340 -3.376 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.314 -6.538 -1.822 1.00 0.00 H new ATOM 0 HG CYS A 28 2.842 -8.269 -2.635 1.00 0.00 H new ATOM 393 N PHE A 29 3.294 -3.747 -2.411 1.00 0.00 N ATOM 394 CA PHE A 29 2.840 -2.678 -1.529 1.00 0.00 C ATOM 395 C PHE A 29 2.251 -3.249 -0.242 1.00 0.00 C ATOM 396 O PHE A 29 1.776 -2.507 0.617 1.00 0.00 O ATOM 397 CB PHE A 29 1.798 -1.811 -2.239 1.00 0.00 C ATOM 398 CG PHE A 29 0.608 -1.483 -1.384 1.00 0.00 C ATOM 399 CD1 PHE A 29 -0.246 -2.483 -0.949 1.00 0.00 C ATOM 400 CD2 PHE A 29 0.343 -0.174 -1.015 1.00 0.00 C ATOM 401 CE1 PHE A 29 -1.342 -2.185 -0.161 1.00 0.00 C ATOM 402 CE2 PHE A 29 -0.751 0.131 -0.227 1.00 0.00 C ATOM 403 CZ PHE A 29 -1.595 -0.876 0.199 1.00 0.00 C ATOM 0 H PHE A 29 2.549 -4.205 -2.937 1.00 0.00 H new ATOM 0 HA PHE A 29 3.701 -2.062 -1.272 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.269 -0.883 -2.563 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.459 -2.327 -3.137 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.053 -3.508 -1.229 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.999 0.617 -1.347 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -1.999 -2.974 0.172 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.946 1.155 0.055 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.452 -0.640 0.813 1.00 0.00 H new ATOM 413 N MET A 30 2.287 -4.571 -0.117 1.00 0.00 N ATOM 414 CA MET A 30 1.758 -5.241 1.065 1.00 0.00 C ATOM 415 C MET A 30 2.863 -5.981 1.811 1.00 0.00 C ATOM 416 O MET A 30 2.951 -5.914 3.037 1.00 0.00 O ATOM 417 CB MET A 30 0.650 -6.220 0.670 1.00 0.00 C ATOM 418 CG MET A 30 0.448 -7.346 1.671 1.00 0.00 C ATOM 419 SD MET A 30 0.310 -6.750 3.367 1.00 0.00 S ATOM 420 CE MET A 30 -1.452 -6.917 3.642 1.00 0.00 C ATOM 0 H MET A 30 2.677 -5.200 -0.819 1.00 0.00 H new ATOM 0 HA MET A 30 1.343 -4.481 1.727 1.00 0.00 H new ATOM 0 HB2 MET A 30 -0.285 -5.672 0.559 1.00 0.00 H new ATOM 0 HB3 MET A 30 0.886 -6.649 -0.304 1.00 0.00 H new ATOM 0 HG2 MET A 30 -0.453 -7.901 1.411 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.283 -8.043 1.602 1.00 0.00 H new ATOM 0 HE1 MET A 30 -1.666 -6.811 4.706 1.00 0.00 H new ATOM 0 HE2 MET A 30 -1.982 -6.143 3.086 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.782 -7.899 3.302 1.00 0.00 H new ATOM 430 N CYS A 31 3.706 -6.687 1.064 1.00 0.00 N ATOM 431 CA CYS A 31 4.806 -7.440 1.654 1.00 0.00 C ATOM 432 C CYS A 31 6.145 -6.773 1.353 1.00 0.00 C ATOM 433 O CYS A 31 7.152 -7.060 1.999 1.00 0.00 O ATOM 434 CB CYS A 31 4.809 -8.876 1.126 1.00 0.00 C ATOM 435 SG CYS A 31 5.108 -9.009 -0.666 1.00 0.00 S ATOM 0 H CYS A 31 3.648 -6.753 0.048 1.00 0.00 H new ATOM 0 HA CYS A 31 4.664 -7.457 2.735 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.574 -9.444 1.654 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.850 -9.339 1.359 1.00 0.00 H new ATOM 0 HG CYS A 31 4.127 -8.451 -1.312 1.00 0.00 H new ATOM 440 N ARG A 32 6.147 -5.881 0.368 1.00 0.00 N ATOM 441 CA ARG A 32 7.361 -5.173 -0.020 1.00 0.00 C ATOM 442 C ARG A 32 8.414 -6.146 -0.543 1.00 0.00 C ATOM 443 O ARG A 32 9.542 -6.182 -0.051 1.00 0.00 O ATOM 444 CB ARG A 32 7.922 -4.390 1.169 1.00 0.00 C ATOM 445 CG ARG A 32 7.043 -3.228 1.601 1.00 0.00 C ATOM 446 CD ARG A 32 6.022 -3.659 2.642 1.00 0.00 C ATOM 447 NE ARG A 32 6.534 -3.515 4.003 1.00 0.00 N ATOM 448 CZ ARG A 32 5.801 -3.729 5.090 1.00 0.00 C ATOM 449 NH1 ARG A 32 4.532 -4.095 4.977 1.00 0.00 N ATOM 450 NH2 ARG A 32 6.338 -3.578 6.294 1.00 0.00 N ATOM 0 H ARG A 32 5.321 -5.631 -0.176 1.00 0.00 H new ATOM 0 HA ARG A 32 7.106 -4.476 -0.818 1.00 0.00 H new ATOM 0 HB2 ARG A 32 8.052 -5.069 2.012 1.00 0.00 H new ATOM 0 HB3 ARG A 32 8.910 -4.010 0.910 1.00 0.00 H new ATOM 0 HG2 ARG A 32 7.665 -2.431 2.008 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.528 -2.818 0.733 1.00 0.00 H new ATOM 0 HD2 ARG A 32 5.116 -3.063 2.530 1.00 0.00 H new ATOM 0 HD3 ARG A 32 5.743 -4.698 2.468 1.00 0.00 H new ATOM 0 HE ARG A 32 7.507 -3.235 4.125 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.116 -4.213 4.053 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.972 -4.259 5.814 1.00 0.00 H new ATOM 0 HH21 ARG A 32 7.314 -3.297 6.385 1.00 0.00 H new ATOM 0 HH22 ARG A 32 5.774 -3.743 7.128 1.00 0.00 H new ATOM 464 N LYS A 33 8.037 -6.936 -1.543 1.00 0.00 N ATOM 465 CA LYS A 33 8.947 -7.909 -2.134 1.00 0.00 C ATOM 466 C LYS A 33 9.155 -7.628 -3.619 1.00 0.00 C ATOM 467 O LYS A 33 8.198 -7.394 -4.357 1.00 0.00 O ATOM 468 CB LYS A 33 8.404 -9.327 -1.944 1.00 0.00 C ATOM 469 CG LYS A 33 9.179 -10.384 -2.713 1.00 0.00 C ATOM 470 CD LYS A 33 8.585 -11.768 -2.511 1.00 0.00 C ATOM 471 CE LYS A 33 8.904 -12.687 -3.681 1.00 0.00 C ATOM 472 NZ LYS A 33 7.958 -13.835 -3.758 1.00 0.00 N ATOM 0 H LYS A 33 7.107 -6.921 -1.961 1.00 0.00 H new ATOM 0 HA LYS A 33 9.909 -7.824 -1.628 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.423 -9.575 -0.883 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.361 -9.353 -2.259 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.177 -10.138 -3.775 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.219 -10.382 -2.388 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.974 -12.201 -1.590 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.504 -11.688 -2.394 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.863 -12.119 -4.611 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.923 -13.062 -3.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.209 -14.438 -4.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.015 -14.392 -2.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.989 -13.478 -3.879 1.00 0.00 H new ATOM 486 N LYS A 34 10.411 -7.654 -4.051 1.00 0.00 N ATOM 487 CA LYS A 34 10.745 -7.404 -5.449 1.00 0.00 C ATOM 488 C LYS A 34 9.841 -8.210 -6.376 1.00 0.00 C ATOM 489 O LYS A 34 9.820 -9.439 -6.325 1.00 0.00 O ATOM 490 CB LYS A 34 12.211 -7.757 -5.715 1.00 0.00 C ATOM 491 CG LYS A 34 12.855 -6.905 -6.795 1.00 0.00 C ATOM 492 CD LYS A 34 12.484 -7.393 -8.185 1.00 0.00 C ATOM 493 CE LYS A 34 13.271 -8.637 -8.568 1.00 0.00 C ATOM 494 NZ LYS A 34 14.693 -8.320 -8.876 1.00 0.00 N ATOM 0 H LYS A 34 11.215 -7.846 -3.453 1.00 0.00 H new ATOM 0 HA LYS A 34 10.590 -6.344 -5.650 1.00 0.00 H new ATOM 0 HB2 LYS A 34 12.777 -7.645 -4.790 1.00 0.00 H new ATOM 0 HB3 LYS A 34 12.277 -8.806 -6.004 1.00 0.00 H new ATOM 0 HG2 LYS A 34 12.541 -5.868 -6.677 1.00 0.00 H new ATOM 0 HG3 LYS A 34 13.939 -6.926 -6.678 1.00 0.00 H new ATOM 0 HD2 LYS A 34 11.417 -7.611 -8.222 1.00 0.00 H new ATOM 0 HD3 LYS A 34 12.674 -6.603 -8.912 1.00 0.00 H new ATOM 0 HE2 LYS A 34 13.228 -9.359 -7.753 1.00 0.00 H new ATOM 0 HE3 LYS A 34 12.808 -9.107 -9.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 15.143 -9.144 -9.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 14.735 -7.507 -9.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 15.195 -8.087 -7.996 1.00 0.00 H new ATOM 508 N VAL A 35 9.096 -7.508 -7.225 1.00 0.00 N ATOM 509 CA VAL A 35 8.192 -8.158 -8.166 1.00 0.00 C ATOM 510 C VAL A 35 8.661 -7.962 -9.603 1.00 0.00 C ATOM 511 O VAL A 35 8.526 -8.855 -10.439 1.00 0.00 O ATOM 512 CB VAL A 35 6.756 -7.619 -8.028 1.00 0.00 C ATOM 513 CG1 VAL A 35 6.316 -7.637 -6.572 1.00 0.00 C ATOM 514 CG2 VAL A 35 6.657 -6.215 -8.606 1.00 0.00 C ATOM 0 H VAL A 35 9.101 -6.489 -7.280 1.00 0.00 H new ATOM 0 HA VAL A 35 8.197 -9.221 -7.927 1.00 0.00 H new ATOM 0 HB VAL A 35 6.087 -8.268 -8.593 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.299 -7.253 -6.494 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.347 -8.659 -6.195 1.00 0.00 H new ATOM 0 HG13 VAL A 35 6.986 -7.012 -5.982 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.636 -5.849 -8.500 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.337 -5.552 -8.071 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.927 -6.236 -9.662 1.00 0.00 H new ATOM 524 N GLY A 36 9.214 -6.786 -9.885 1.00 0.00 N ATOM 525 CA GLY A 36 9.696 -6.493 -11.222 1.00 0.00 C ATOM 526 C GLY A 36 8.644 -6.745 -12.285 1.00 0.00 C ATOM 527 O GLY A 36 7.666 -6.004 -12.389 1.00 0.00 O ATOM 0 H GLY A 36 9.337 -6.031 -9.211 1.00 0.00 H new ATOM 0 HA2 GLY A 36 10.015 -5.452 -11.270 1.00 0.00 H new ATOM 0 HA3 GLY A 36 10.573 -7.105 -11.431 1.00 0.00 H new ATOM 531 N LEU A 37 8.846 -7.792 -13.077 1.00 0.00 N ATOM 532 CA LEU A 37 7.908 -8.139 -14.139 1.00 0.00 C ATOM 533 C LEU A 37 6.676 -8.836 -13.571 1.00 0.00 C ATOM 534 O LEU A 37 5.576 -8.718 -14.114 1.00 0.00 O ATOM 535 CB LEU A 37 8.587 -9.040 -15.172 1.00 0.00 C ATOM 536 CG LEU A 37 9.374 -8.327 -16.271 1.00 0.00 C ATOM 537 CD1 LEU A 37 8.481 -7.348 -17.018 1.00 0.00 C ATOM 538 CD2 LEU A 37 10.581 -7.609 -15.683 1.00 0.00 C ATOM 0 H LEU A 37 9.650 -8.415 -13.004 1.00 0.00 H new ATOM 0 HA LEU A 37 7.589 -7.216 -14.624 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.264 -9.714 -14.647 1.00 0.00 H new ATOM 0 HB3 LEU A 37 7.823 -9.658 -15.643 1.00 0.00 H new ATOM 0 HG LEU A 37 9.731 -9.075 -16.979 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.059 -6.850 -17.797 1.00 0.00 H new ATOM 0 HD12 LEU A 37 7.650 -7.887 -17.472 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.094 -6.604 -16.321 1.00 0.00 H new ATOM 0 HD21 LEU A 37 11.130 -7.107 -16.480 1.00 0.00 H new ATOM 0 HD22 LEU A 37 10.246 -6.872 -14.953 1.00 0.00 H new ATOM 0 HD23 LEU A 37 11.233 -8.333 -15.194 1.00 0.00 H new ATOM 550 N THR A 38 6.866 -9.561 -12.473 1.00 0.00 N ATOM 551 CA THR A 38 5.770 -10.276 -11.831 1.00 0.00 C ATOM 552 C THR A 38 4.970 -9.353 -10.919 1.00 0.00 C ATOM 553 O THR A 38 4.444 -9.780 -9.893 1.00 0.00 O ATOM 554 CB THR A 38 6.286 -11.471 -11.007 1.00 0.00 C ATOM 555 OG1 THR A 38 7.147 -11.009 -9.960 1.00 0.00 O ATOM 556 CG2 THR A 38 7.038 -12.454 -11.891 1.00 0.00 C ATOM 0 H THR A 38 7.768 -9.668 -12.010 1.00 0.00 H new ATOM 0 HA THR A 38 5.124 -10.644 -12.628 1.00 0.00 H new ATOM 0 HB THR A 38 5.427 -11.982 -10.572 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.322 -10.052 -10.079 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.393 -13.289 -11.287 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.372 -12.826 -12.669 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.889 -11.952 -12.351 1.00 0.00 H new ATOM 564 N GLY A 39 4.883 -8.082 -11.302 1.00 0.00 N ATOM 565 CA GLY A 39 4.144 -7.118 -10.508 1.00 0.00 C ATOM 566 C GLY A 39 2.665 -7.103 -10.841 1.00 0.00 C ATOM 567 O GLY A 39 2.272 -7.415 -11.965 1.00 0.00 O ATOM 0 H GLY A 39 5.311 -7.704 -12.147 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.273 -7.348 -9.450 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.560 -6.124 -10.670 1.00 0.00 H new ATOM 571 N PHE A 40 1.843 -6.741 -9.861 1.00 0.00 N ATOM 572 CA PHE A 40 0.399 -6.690 -10.055 1.00 0.00 C ATOM 573 C PHE A 40 -0.156 -5.327 -9.653 1.00 0.00 C ATOM 574 O PHE A 40 -0.033 -4.911 -8.500 1.00 0.00 O ATOM 575 CB PHE A 40 -0.285 -7.792 -9.244 1.00 0.00 C ATOM 576 CG PHE A 40 -1.371 -8.505 -9.998 1.00 0.00 C ATOM 577 CD1 PHE A 40 -2.655 -7.986 -10.047 1.00 0.00 C ATOM 578 CD2 PHE A 40 -1.108 -9.695 -10.657 1.00 0.00 C ATOM 579 CE1 PHE A 40 -3.655 -8.641 -10.740 1.00 0.00 C ATOM 580 CE2 PHE A 40 -2.104 -10.354 -11.351 1.00 0.00 C ATOM 581 CZ PHE A 40 -3.380 -9.826 -11.393 1.00 0.00 C ATOM 0 H PHE A 40 2.152 -6.479 -8.925 1.00 0.00 H new ATOM 0 HA PHE A 40 0.194 -6.848 -11.114 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.464 -8.518 -8.929 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.708 -7.357 -8.339 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.876 -7.060 -9.538 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -0.112 -10.112 -10.628 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -4.652 -8.226 -10.771 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -1.886 -11.281 -11.860 1.00 0.00 H new ATOM 0 HZ PHE A 40 -4.160 -10.339 -11.935 1.00 0.00 H new ATOM 591 N ASP A 41 -0.765 -4.636 -10.610 1.00 0.00 N ATOM 592 CA ASP A 41 -1.339 -3.320 -10.357 1.00 0.00 C ATOM 593 C ASP A 41 -2.827 -3.429 -10.036 1.00 0.00 C ATOM 594 O ASP A 41 -3.622 -3.864 -10.870 1.00 0.00 O ATOM 595 CB ASP A 41 -1.131 -2.408 -11.566 1.00 0.00 C ATOM 596 CG ASP A 41 0.334 -2.248 -11.925 1.00 0.00 C ATOM 597 OD1 ASP A 41 1.181 -2.333 -11.012 1.00 0.00 O ATOM 598 OD2 ASP A 41 0.632 -2.038 -13.119 1.00 0.00 O ATOM 0 H ASP A 41 -0.874 -4.966 -11.569 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.830 -2.889 -9.495 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.669 -2.815 -12.422 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.560 -1.428 -11.356 1.00 0.00 H new ATOM 603 N CYS A 42 -3.196 -3.032 -8.823 1.00 0.00 N ATOM 604 CA CYS A 42 -4.587 -3.085 -8.391 1.00 0.00 C ATOM 605 C CYS A 42 -5.316 -1.791 -8.740 1.00 0.00 C ATOM 606 O CYS A 42 -4.689 -0.782 -9.065 1.00 0.00 O ATOM 607 CB CYS A 42 -4.666 -3.337 -6.884 1.00 0.00 C ATOM 608 SG CYS A 42 -6.346 -3.692 -6.276 1.00 0.00 S ATOM 0 H CYS A 42 -2.550 -2.670 -8.121 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.072 -3.907 -8.916 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -4.016 -4.175 -6.632 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -4.279 -2.463 -6.360 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.425 -4.940 -5.922 1.00 0.00 H new ATOM 613 N ARG A 43 -6.642 -1.827 -8.670 1.00 0.00 N ATOM 614 CA ARG A 43 -7.456 -0.658 -8.979 1.00 0.00 C ATOM 615 C ARG A 43 -7.204 0.462 -7.974 1.00 0.00 C ATOM 616 O ARG A 43 -7.232 1.642 -8.323 1.00 0.00 O ATOM 617 CB ARG A 43 -8.940 -1.030 -8.982 1.00 0.00 C ATOM 618 CG ARG A 43 -9.286 -2.147 -9.953 1.00 0.00 C ATOM 619 CD ARG A 43 -9.488 -1.617 -11.364 1.00 0.00 C ATOM 620 NE ARG A 43 -8.291 -0.956 -11.876 1.00 0.00 N ATOM 621 CZ ARG A 43 -7.199 -1.607 -12.259 1.00 0.00 C ATOM 622 NH1 ARG A 43 -7.152 -2.930 -12.188 1.00 0.00 N ATOM 623 NH2 ARG A 43 -6.150 -0.934 -12.715 1.00 0.00 N ATOM 0 H ARG A 43 -7.176 -2.654 -8.402 1.00 0.00 H new ATOM 0 HA ARG A 43 -7.175 -0.303 -9.970 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -9.232 -1.331 -7.976 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -9.527 -0.147 -9.234 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -8.489 -2.890 -9.953 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -10.193 -2.652 -9.620 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -9.759 -2.440 -12.025 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -10.322 -0.915 -11.372 1.00 0.00 H new ATOM 0 HE ARG A 43 -8.294 0.062 -11.943 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -7.956 -3.451 -11.838 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -6.312 -3.427 -12.483 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -6.182 0.084 -12.771 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -5.311 -1.435 -13.009 1.00 0.00 H new ATOM 637 N CYS A 44 -6.957 0.083 -6.724 1.00 0.00 N ATOM 638 CA CYS A 44 -6.700 1.054 -5.667 1.00 0.00 C ATOM 639 C CYS A 44 -5.450 1.874 -5.974 1.00 0.00 C ATOM 640 O CYS A 44 -5.150 2.848 -5.286 1.00 0.00 O ATOM 641 CB CYS A 44 -6.540 0.344 -4.322 1.00 0.00 C ATOM 642 SG CYS A 44 -5.134 -0.812 -4.253 1.00 0.00 S ATOM 0 H CYS A 44 -6.929 -0.890 -6.419 1.00 0.00 H new ATOM 0 HA CYS A 44 -7.553 1.731 -5.614 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -6.419 1.094 -3.540 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -7.457 -0.202 -4.101 1.00 0.00 H new ATOM 0 HG CYS A 44 -5.467 -1.934 -4.819 1.00 0.00 H new ATOM 647 N GLY A 45 -4.724 1.470 -7.012 1.00 0.00 N ATOM 648 CA GLY A 45 -3.515 2.178 -7.392 1.00 0.00 C ATOM 649 C GLY A 45 -2.305 1.725 -6.599 1.00 0.00 C ATOM 650 O GLY A 45 -1.492 2.544 -6.172 1.00 0.00 O ATOM 0 H GLY A 45 -4.951 0.665 -7.596 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.327 2.025 -8.455 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.663 3.248 -7.245 1.00 0.00 H new ATOM 654 N ASN A 46 -2.186 0.416 -6.400 1.00 0.00 N ATOM 655 CA ASN A 46 -1.067 -0.144 -5.651 1.00 0.00 C ATOM 656 C ASN A 46 -0.415 -1.288 -6.422 1.00 0.00 C ATOM 657 O ASN A 46 -0.956 -1.768 -7.419 1.00 0.00 O ATOM 658 CB ASN A 46 -1.540 -0.641 -4.283 1.00 0.00 C ATOM 659 CG ASN A 46 -1.503 0.449 -3.229 1.00 0.00 C ATOM 660 OD1 ASN A 46 -0.556 1.233 -3.163 1.00 0.00 O ATOM 661 ND2 ASN A 46 -2.537 0.502 -2.398 1.00 0.00 N ATOM 0 H ASN A 46 -2.850 -0.276 -6.747 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.327 0.643 -5.508 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -2.557 -1.024 -4.370 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.912 -1.473 -3.964 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -2.568 1.213 -1.668 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -3.300 -0.169 -2.490 1.00 0.00 H new ATOM 668 N LEU A 47 0.750 -1.721 -5.953 1.00 0.00 N ATOM 669 CA LEU A 47 1.477 -2.810 -6.598 1.00 0.00 C ATOM 670 C LEU A 47 1.544 -4.033 -5.689 1.00 0.00 C ATOM 671 O LEU A 47 1.781 -3.914 -4.486 1.00 0.00 O ATOM 672 CB LEU A 47 2.891 -2.357 -6.967 1.00 0.00 C ATOM 673 CG LEU A 47 3.849 -3.456 -7.429 1.00 0.00 C ATOM 674 CD1 LEU A 47 3.350 -4.092 -8.717 1.00 0.00 C ATOM 675 CD2 LEU A 47 5.251 -2.897 -7.616 1.00 0.00 C ATOM 0 H LEU A 47 1.212 -1.335 -5.129 1.00 0.00 H new ATOM 0 HA LEU A 47 0.941 -3.084 -7.507 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.817 -1.611 -7.758 1.00 0.00 H new ATOM 0 HB3 LEU A 47 3.330 -1.861 -6.101 1.00 0.00 H new ATOM 0 HG LEU A 47 3.887 -4.226 -6.659 1.00 0.00 H new ATOM 0 HD11 LEU A 47 4.044 -4.872 -9.031 1.00 0.00 H new ATOM 0 HD12 LEU A 47 2.365 -4.529 -8.549 1.00 0.00 H new ATOM 0 HD13 LEU A 47 3.282 -3.332 -9.495 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.919 -3.693 -7.945 1.00 0.00 H new ATOM 0 HD22 LEU A 47 5.231 -2.107 -8.367 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.609 -2.490 -6.671 1.00 0.00 H new ATOM 687 N PHE A 48 1.336 -5.209 -6.271 1.00 0.00 N ATOM 688 CA PHE A 48 1.373 -6.455 -5.514 1.00 0.00 C ATOM 689 C PHE A 48 2.167 -7.522 -6.263 1.00 0.00 C ATOM 690 O PHE A 48 2.252 -7.502 -7.491 1.00 0.00 O ATOM 691 CB PHE A 48 -0.047 -6.955 -5.244 1.00 0.00 C ATOM 692 CG PHE A 48 -0.914 -5.949 -4.542 1.00 0.00 C ATOM 693 CD1 PHE A 48 -1.621 -5.000 -5.263 1.00 0.00 C ATOM 694 CD2 PHE A 48 -1.022 -5.952 -3.160 1.00 0.00 C ATOM 695 CE1 PHE A 48 -2.418 -4.073 -4.619 1.00 0.00 C ATOM 696 CE2 PHE A 48 -1.818 -5.028 -2.511 1.00 0.00 C ATOM 697 CZ PHE A 48 -2.518 -4.087 -3.241 1.00 0.00 C ATOM 0 H PHE A 48 1.140 -5.326 -7.265 1.00 0.00 H new ATOM 0 HA PHE A 48 1.868 -6.259 -4.563 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -0.514 -7.227 -6.191 1.00 0.00 H new ATOM 0 HB3 PHE A 48 0.004 -7.862 -4.641 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.548 -4.985 -6.340 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.477 -6.685 -2.584 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -2.963 -3.338 -5.193 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.893 -5.041 -1.434 1.00 0.00 H new ATOM 0 HZ PHE A 48 -3.142 -3.364 -2.736 1.00 0.00 H new ATOM 707 N CYS A 49 2.747 -8.454 -5.513 1.00 0.00 N ATOM 708 CA CYS A 49 3.534 -9.529 -6.103 1.00 0.00 C ATOM 709 C CYS A 49 2.635 -10.672 -6.564 1.00 0.00 C ATOM 710 O CYS A 49 3.064 -11.823 -6.636 1.00 0.00 O ATOM 711 CB CYS A 49 4.562 -10.048 -5.095 1.00 0.00 C ATOM 712 SG CYS A 49 3.830 -10.763 -3.588 1.00 0.00 S ATOM 0 H CYS A 49 2.686 -8.486 -4.495 1.00 0.00 H new ATOM 0 HA CYS A 49 4.056 -9.129 -6.972 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.181 -10.804 -5.579 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.223 -9.229 -4.812 1.00 0.00 H new ATOM 0 HG CYS A 49 4.304 -10.152 -2.543 1.00 0.00 H new ATOM 717 N GLY A 50 1.384 -10.346 -6.875 1.00 0.00 N ATOM 718 CA GLY A 50 0.444 -11.355 -7.325 1.00 0.00 C ATOM 719 C GLY A 50 -0.168 -12.131 -6.175 1.00 0.00 C ATOM 720 O GLY A 50 -1.353 -12.466 -6.204 1.00 0.00 O ATOM 0 H GLY A 50 1.005 -9.400 -6.823 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -0.349 -10.877 -7.900 1.00 0.00 H new ATOM 0 HA3 GLY A 50 0.952 -12.047 -7.997 1.00 0.00 H new ATOM 724 N LEU A 51 0.640 -12.420 -5.162 1.00 0.00 N ATOM 725 CA LEU A 51 0.172 -13.163 -3.997 1.00 0.00 C ATOM 726 C LEU A 51 -0.799 -12.326 -3.171 1.00 0.00 C ATOM 727 O LEU A 51 -1.565 -12.858 -2.367 1.00 0.00 O ATOM 728 CB LEU A 51 1.358 -13.592 -3.131 1.00 0.00 C ATOM 729 CG LEU A 51 2.240 -14.703 -3.703 1.00 0.00 C ATOM 730 CD1 LEU A 51 3.242 -14.132 -4.694 1.00 0.00 C ATOM 731 CD2 LEU A 51 2.957 -15.444 -2.584 1.00 0.00 C ATOM 0 H LEU A 51 1.623 -12.151 -5.123 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.352 -14.051 -4.350 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.983 -12.718 -2.947 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.976 -13.920 -2.164 1.00 0.00 H new ATOM 0 HG LEU A 51 1.602 -15.412 -4.231 1.00 0.00 H new ATOM 0 HD11 LEU A 51 3.861 -14.937 -5.090 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.709 -13.647 -5.512 1.00 0.00 H new ATOM 0 HD13 LEU A 51 3.876 -13.402 -4.191 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.580 -16.231 -3.009 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.583 -14.746 -2.028 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.222 -15.887 -1.912 1.00 0.00 H new ATOM 743 N HIS A 52 -0.764 -11.013 -3.377 1.00 0.00 N ATOM 744 CA HIS A 52 -1.644 -10.102 -2.653 1.00 0.00 C ATOM 745 C HIS A 52 -2.519 -9.309 -3.619 1.00 0.00 C ATOM 746 O HIS A 52 -3.391 -8.549 -3.200 1.00 0.00 O ATOM 747 CB HIS A 52 -0.822 -9.146 -1.788 1.00 0.00 C ATOM 748 CG HIS A 52 -0.060 -9.831 -0.696 1.00 0.00 C ATOM 749 ND1 HIS A 52 -0.488 -10.442 0.433 1.00 0.00 N flip ATOM 750 CD2 HIS A 52 1.315 -9.941 -0.692 1.00 0.00 C flip ATOM 751 CE1 HIS A 52 0.624 -10.906 1.092 1.00 0.00 C flip ATOM 752 NE2 HIS A 52 1.699 -10.591 0.391 1.00 0.00 N flip ATOM 0 H HIS A 52 -0.136 -10.556 -4.039 1.00 0.00 H new ATOM 0 HA HIS A 52 -2.292 -10.697 -2.009 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -0.122 -8.605 -2.424 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.488 -8.406 -1.345 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -1.456 -10.540 0.738 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.974 -9.556 -1.456 1.00 0.00 H new ATOM 0 HE1 HIS A 52 0.620 -11.441 2.030 1.00 0.00 H new ATOM 760 N ARG A 53 -2.278 -9.491 -4.914 1.00 0.00 N ATOM 761 CA ARG A 53 -3.042 -8.791 -5.939 1.00 0.00 C ATOM 762 C ARG A 53 -4.514 -8.697 -5.550 1.00 0.00 C ATOM 763 O ARG A 53 -5.119 -7.627 -5.624 1.00 0.00 O ATOM 764 CB ARG A 53 -2.904 -9.505 -7.285 1.00 0.00 C ATOM 765 CG ARG A 53 -3.508 -10.900 -7.299 1.00 0.00 C ATOM 766 CD ARG A 53 -3.010 -11.711 -8.485 1.00 0.00 C ATOM 767 NE ARG A 53 -3.765 -12.949 -8.657 1.00 0.00 N ATOM 768 CZ ARG A 53 -3.321 -13.990 -9.354 1.00 0.00 C ATOM 769 NH1 ARG A 53 -2.132 -13.942 -9.939 1.00 0.00 N ATOM 770 NH2 ARG A 53 -4.067 -15.082 -9.465 1.00 0.00 N ATOM 0 H ARG A 53 -1.560 -10.117 -5.277 1.00 0.00 H new ATOM 0 HA ARG A 53 -2.642 -7.781 -6.029 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -3.383 -8.903 -8.057 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.847 -9.573 -7.544 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -3.256 -11.416 -6.373 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -4.595 -10.827 -7.338 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -3.086 -11.111 -9.392 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -1.955 -11.946 -8.346 1.00 0.00 H new ATOM 0 HE ARG A 53 -4.683 -13.019 -8.218 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -1.556 -13.105 -9.855 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -1.794 -14.742 -10.473 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -4.982 -15.123 -9.015 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -3.726 -15.881 -10.000 1.00 0.00 H new ATOM 784 N TYR A 54 -5.085 -9.823 -5.136 1.00 0.00 N ATOM 785 CA TYR A 54 -6.487 -9.868 -4.738 1.00 0.00 C ATOM 786 C TYR A 54 -6.836 -8.687 -3.838 1.00 0.00 C ATOM 787 O TYR A 54 -5.960 -7.929 -3.421 1.00 0.00 O ATOM 788 CB TYR A 54 -6.792 -11.181 -4.017 1.00 0.00 C ATOM 789 CG TYR A 54 -6.436 -12.411 -4.821 1.00 0.00 C ATOM 790 CD1 TYR A 54 -5.131 -12.887 -4.858 1.00 0.00 C ATOM 791 CD2 TYR A 54 -7.404 -13.097 -5.544 1.00 0.00 C ATOM 792 CE1 TYR A 54 -4.801 -14.010 -5.593 1.00 0.00 C ATOM 793 CE2 TYR A 54 -7.083 -14.222 -6.279 1.00 0.00 C ATOM 794 CZ TYR A 54 -5.780 -14.674 -6.301 1.00 0.00 C ATOM 795 OH TYR A 54 -5.456 -15.793 -7.033 1.00 0.00 O ATOM 0 H TYR A 54 -4.598 -10.717 -5.067 1.00 0.00 H new ATOM 0 HA TYR A 54 -7.096 -9.807 -5.640 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -6.246 -11.203 -3.074 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -7.853 -11.213 -3.771 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -4.362 -12.371 -4.303 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -8.425 -12.745 -5.531 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -3.781 -14.366 -5.613 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -7.848 -14.745 -6.833 1.00 0.00 H new ATOM 0 HH TYR A 54 -6.260 -16.142 -7.471 1.00 0.00 H new ATOM 805 N SER A 55 -8.123 -8.538 -3.541 1.00 0.00 N ATOM 806 CA SER A 55 -8.590 -7.448 -2.692 1.00 0.00 C ATOM 807 C SER A 55 -8.612 -7.872 -1.226 1.00 0.00 C ATOM 808 O SER A 55 -8.090 -7.172 -0.358 1.00 0.00 O ATOM 809 CB SER A 55 -9.987 -6.998 -3.125 1.00 0.00 C ATOM 810 OG SER A 55 -10.277 -7.434 -4.442 1.00 0.00 O ATOM 0 H SER A 55 -8.861 -9.158 -3.875 1.00 0.00 H new ATOM 0 HA SER A 55 -7.897 -6.614 -2.801 1.00 0.00 H new ATOM 0 HB2 SER A 55 -10.731 -7.396 -2.435 1.00 0.00 H new ATOM 0 HB3 SER A 55 -10.054 -5.911 -3.075 1.00 0.00 H new ATOM 0 HG SER A 55 -11.176 -7.136 -4.695 1.00 0.00 H new ATOM 816 N ASP A 56 -9.219 -9.022 -0.959 1.00 0.00 N ATOM 817 CA ASP A 56 -9.309 -9.541 0.401 1.00 0.00 C ATOM 818 C ASP A 56 -7.959 -10.077 0.868 1.00 0.00 C ATOM 819 O ASP A 56 -7.846 -10.642 1.957 1.00 0.00 O ATOM 820 CB ASP A 56 -10.365 -10.645 0.480 1.00 0.00 C ATOM 821 CG ASP A 56 -11.710 -10.200 -0.061 1.00 0.00 C ATOM 822 OD1 ASP A 56 -12.022 -8.995 0.045 1.00 0.00 O ATOM 823 OD2 ASP A 56 -12.449 -11.055 -0.590 1.00 0.00 O ATOM 0 H ASP A 56 -9.656 -9.613 -1.666 1.00 0.00 H new ATOM 0 HA ASP A 56 -9.602 -8.722 1.058 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -10.021 -11.514 -0.081 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -10.480 -10.960 1.517 1.00 0.00 H new ATOM 828 N LYS A 57 -6.938 -9.897 0.038 1.00 0.00 N ATOM 829 CA LYS A 57 -5.595 -10.362 0.365 1.00 0.00 C ATOM 830 C LYS A 57 -4.763 -9.237 0.972 1.00 0.00 C ATOM 831 O LYS A 57 -3.890 -9.478 1.807 1.00 0.00 O ATOM 832 CB LYS A 57 -4.902 -10.905 -0.887 1.00 0.00 C ATOM 833 CG LYS A 57 -5.287 -12.335 -1.223 1.00 0.00 C ATOM 834 CD LYS A 57 -4.672 -13.323 -0.245 1.00 0.00 C ATOM 835 CE LYS A 57 -5.492 -14.601 -0.156 1.00 0.00 C ATOM 836 NZ LYS A 57 -5.102 -15.428 1.020 1.00 0.00 N ATOM 0 H LYS A 57 -7.015 -9.432 -0.867 1.00 0.00 H new ATOM 0 HA LYS A 57 -5.683 -11.162 1.100 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -5.145 -10.263 -1.734 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -3.822 -10.852 -0.747 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -6.372 -12.434 -1.207 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.960 -12.572 -2.235 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -3.656 -13.562 -0.558 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -4.602 -12.865 0.741 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.550 -14.350 -0.089 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -5.360 -15.182 -1.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.683 -16.290 1.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -4.098 -15.689 0.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -5.252 -14.883 1.893 1.00 0.00 H new ATOM 850 N HIS A 58 -5.039 -8.008 0.548 1.00 0.00 N ATOM 851 CA HIS A 58 -4.317 -6.845 1.052 1.00 0.00 C ATOM 852 C HIS A 58 -5.285 -5.795 1.589 1.00 0.00 C ATOM 853 O HIS A 58 -4.928 -4.627 1.738 1.00 0.00 O ATOM 854 CB HIS A 58 -3.449 -6.240 -0.051 1.00 0.00 C ATOM 855 CG HIS A 58 -4.239 -5.593 -1.148 1.00 0.00 C ATOM 856 ND1 HIS A 58 -4.247 -6.061 -2.445 1.00 0.00 N ATOM 857 CD2 HIS A 58 -5.051 -4.511 -1.134 1.00 0.00 C ATOM 858 CE1 HIS A 58 -5.029 -5.292 -3.182 1.00 0.00 C ATOM 859 NE2 HIS A 58 -5.530 -4.345 -2.410 1.00 0.00 N ATOM 0 H HIS A 58 -5.757 -7.792 -0.143 1.00 0.00 H new ATOM 0 HA HIS A 58 -3.675 -7.173 1.870 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.780 -5.500 0.389 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -2.822 -7.022 -0.479 1.00 0.00 H new ATOM 0 HD1 HIS A 58 -3.730 -6.873 -2.783 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -5.280 -3.893 -0.278 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -5.225 -5.417 -4.237 1.00 0.00 H new ATOM 867 N ASN A 59 -6.511 -6.219 1.876 1.00 0.00 N ATOM 868 CA ASN A 59 -7.531 -5.314 2.394 1.00 0.00 C ATOM 869 C ASN A 59 -7.722 -4.120 1.463 1.00 0.00 C ATOM 870 O ASN A 59 -7.728 -2.970 1.904 1.00 0.00 O ATOM 871 CB ASN A 59 -7.148 -4.828 3.793 1.00 0.00 C ATOM 872 CG ASN A 59 -6.751 -5.968 4.712 1.00 0.00 C ATOM 873 OD1 ASN A 59 -7.593 -6.758 5.138 1.00 0.00 O ATOM 874 ND2 ASN A 59 -5.463 -6.056 5.022 1.00 0.00 N ATOM 0 H ASN A 59 -6.823 -7.183 1.759 1.00 0.00 H new ATOM 0 HA ASN A 59 -8.472 -5.861 2.452 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -6.321 -4.122 3.716 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -7.988 -4.288 4.230 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -5.136 -6.801 5.637 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -4.800 -5.378 4.645 1.00 0.00 H new ATOM 881 N CYS A 60 -7.880 -4.401 0.174 1.00 0.00 N ATOM 882 CA CYS A 60 -8.072 -3.351 -0.819 1.00 0.00 C ATOM 883 C CYS A 60 -9.085 -2.319 -0.332 1.00 0.00 C ATOM 884 O CYS A 60 -10.250 -2.627 -0.081 1.00 0.00 O ATOM 885 CB CYS A 60 -8.540 -3.955 -2.145 1.00 0.00 C ATOM 886 SG CYS A 60 -8.520 -2.786 -3.542 1.00 0.00 S ATOM 0 H CYS A 60 -7.879 -5.347 -0.207 1.00 0.00 H new ATOM 0 HA CYS A 60 -7.116 -2.851 -0.972 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -7.905 -4.807 -2.388 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -9.553 -4.338 -2.020 1.00 0.00 H new ATOM 0 HG CYS A 60 -7.704 -3.217 -4.457 1.00 0.00 H new ATOM 891 N PRO A 61 -8.631 -1.064 -0.194 1.00 0.00 N ATOM 892 CA PRO A 61 -9.481 0.039 0.263 1.00 0.00 C ATOM 893 C PRO A 61 -10.532 0.428 -0.770 1.00 0.00 C ATOM 894 O PRO A 61 -11.588 0.960 -0.426 1.00 0.00 O ATOM 895 CB PRO A 61 -8.490 1.186 0.475 1.00 0.00 C ATOM 896 CG PRO A 61 -7.350 0.874 -0.432 1.00 0.00 C ATOM 897 CD PRO A 61 -7.254 -0.626 -0.475 1.00 0.00 C ATOM 0 HA PRO A 61 -10.046 -0.226 1.157 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -8.940 2.148 0.229 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -8.165 1.242 1.514 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.520 1.283 -1.428 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -6.424 1.314 -0.061 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -6.911 -0.979 -1.447 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.552 -1.005 0.268 1.00 0.00 H new ATOM 905 N TYR A 62 -10.237 0.159 -2.037 1.00 0.00 N ATOM 906 CA TYR A 62 -11.156 0.483 -3.122 1.00 0.00 C ATOM 907 C TYR A 62 -12.554 -0.056 -2.830 1.00 0.00 C ATOM 908 O TYR A 62 -12.818 -0.575 -1.745 1.00 0.00 O ATOM 909 CB TYR A 62 -10.642 -0.090 -4.443 1.00 0.00 C ATOM 910 CG TYR A 62 -10.696 0.892 -5.591 1.00 0.00 C ATOM 911 CD1 TYR A 62 -9.994 2.090 -5.539 1.00 0.00 C ATOM 912 CD2 TYR A 62 -11.448 0.623 -6.727 1.00 0.00 C ATOM 913 CE1 TYR A 62 -10.040 2.992 -6.585 1.00 0.00 C ATOM 914 CE2 TYR A 62 -11.499 1.518 -7.779 1.00 0.00 C ATOM 915 CZ TYR A 62 -10.794 2.701 -7.703 1.00 0.00 C ATOM 916 OH TYR A 62 -10.843 3.595 -8.747 1.00 0.00 O ATOM 0 H TYR A 62 -9.368 -0.283 -2.338 1.00 0.00 H new ATOM 0 HA TYR A 62 -11.214 1.568 -3.203 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -9.613 -0.423 -4.309 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -11.231 -0.970 -4.701 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -9.402 2.320 -4.666 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -12.003 -0.302 -6.790 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -9.489 3.919 -6.528 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -12.088 1.292 -8.656 1.00 0.00 H new ATOM 0 HH TYR A 62 -11.417 3.238 -9.457 1.00 0.00 H new ATOM 926 N ASP A 63 -13.445 0.071 -3.807 1.00 0.00 N ATOM 927 CA ASP A 63 -14.816 -0.404 -3.658 1.00 0.00 C ATOM 928 C ASP A 63 -15.207 -1.308 -4.823 1.00 0.00 C ATOM 929 O ASP A 63 -16.176 -2.063 -4.737 1.00 0.00 O ATOM 930 CB ASP A 63 -15.781 0.779 -3.568 1.00 0.00 C ATOM 931 CG ASP A 63 -15.136 2.008 -2.958 1.00 0.00 C ATOM 932 OD1 ASP A 63 -14.973 2.040 -1.721 1.00 0.00 O ATOM 933 OD2 ASP A 63 -14.794 2.938 -3.719 1.00 0.00 O ATOM 0 H ASP A 63 -13.243 0.499 -4.711 1.00 0.00 H new ATOM 0 HA ASP A 63 -14.876 -0.983 -2.736 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -16.147 1.022 -4.565 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -16.647 0.493 -2.971 1.00 0.00 H new