USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 408 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 52 LYS NZ :NH3+ 168:sc= 0.696 (180deg=0) USER MOD Set 1.2: A 64 GLN : amide:sc= 0.285 K(o=0.98,f=-2) USER MOD Single : A 35 GLN : amide:sc= 0.164 K(o=0.16,f=-2.8!) USER MOD Single : A 42 THR OG1 : rot -19:sc= 0.736 USER MOD Single : A 47 TYR OH : rot 117:sc= 1.98 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot -53:sc= 0.0874 USER MOD Single : A 61 CYS SG : rot -150:sc= -10.8! USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -0.94 X(o=-0.94,f=-1.1) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 375 N LEU A 31 8.932 3.442 -2.347 1.00 0.00 N ATOM 376 CA LEU A 31 7.814 3.720 -1.446 1.00 0.00 C ATOM 377 C LEU A 31 8.022 5.069 -0.751 1.00 0.00 C ATOM 378 O LEU A 31 8.940 5.226 0.063 1.00 0.00 O ATOM 379 CB LEU A 31 7.672 2.597 -0.397 1.00 0.00 C ATOM 380 CG LEU A 31 6.607 1.499 -0.661 1.00 0.00 C ATOM 381 CD1 LEU A 31 5.359 2.045 -1.340 1.00 0.00 C ATOM 382 CD2 LEU A 31 7.185 0.360 -1.483 1.00 0.00 C ATOM 0 HA LEU A 31 6.897 3.762 -2.033 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.641 2.108 -0.295 1.00 0.00 H new ATOM 0 HB3 LEU A 31 7.446 3.061 0.563 1.00 0.00 H new ATOM 0 HG LEU A 31 6.312 1.120 0.318 1.00 0.00 H new ATOM 0 HD11 LEU A 31 4.648 1.235 -1.501 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.904 2.807 -0.707 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.630 2.485 -2.300 1.00 0.00 H new ATOM 0 HD21 LEU A 31 6.416 -0.394 -1.652 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.534 0.744 -2.442 1.00 0.00 H new ATOM 0 HD23 LEU A 31 8.021 -0.089 -0.946 1.00 0.00 H new ATOM 394 N TRP A 32 7.168 6.047 -1.095 1.00 0.00 N ATOM 395 CA TRP A 32 7.242 7.402 -0.523 1.00 0.00 C ATOM 396 C TRP A 32 5.853 8.051 -0.471 1.00 0.00 C ATOM 397 O TRP A 32 4.942 7.622 -1.182 1.00 0.00 O ATOM 398 CB TRP A 32 8.231 8.286 -1.327 1.00 0.00 C ATOM 399 CG TRP A 32 7.839 8.546 -2.761 1.00 0.00 C ATOM 400 CD1 TRP A 32 7.779 7.634 -3.775 1.00 0.00 C ATOM 401 CD2 TRP A 32 7.459 9.809 -3.336 1.00 0.00 C ATOM 402 NE1 TRP A 32 7.377 8.245 -4.937 1.00 0.00 N ATOM 403 CE2 TRP A 32 7.178 9.578 -4.694 1.00 0.00 C ATOM 404 CE3 TRP A 32 7.326 11.109 -2.833 1.00 0.00 C ATOM 405 CZ2 TRP A 32 6.774 10.596 -5.556 1.00 0.00 C ATOM 406 CZ3 TRP A 32 6.926 12.118 -3.690 1.00 0.00 C ATOM 407 CH2 TRP A 32 6.654 11.856 -5.037 1.00 0.00 C ATOM 0 H TRP A 32 6.414 5.923 -1.771 1.00 0.00 H new ATOM 0 HA TRP A 32 7.614 7.317 0.498 1.00 0.00 H new ATOM 0 HB2 TRP A 32 8.336 9.243 -0.816 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.211 7.810 -1.316 1.00 0.00 H new ATOM 0 HD1 TRP A 32 8.014 6.584 -3.677 1.00 0.00 H new ATOM 0 HE1 TRP A 32 7.247 7.781 -5.836 1.00 0.00 H new ATOM 0 HE3 TRP A 32 7.532 11.320 -1.794 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.563 10.397 -6.596 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 6.822 13.125 -3.313 1.00 0.00 H new ATOM 0 HH2 TRP A 32 6.343 12.665 -5.681 1.00 0.00 H new ATOM 418 N GLU A 33 5.708 9.103 0.355 1.00 0.00 N ATOM 419 CA GLU A 33 4.430 9.820 0.510 1.00 0.00 C ATOM 420 C GLU A 33 4.001 10.502 -0.798 1.00 0.00 C ATOM 421 O GLU A 33 4.688 11.400 -1.299 1.00 0.00 O ATOM 422 CB GLU A 33 4.536 10.855 1.634 1.00 0.00 C ATOM 423 CG GLU A 33 4.375 10.264 3.027 1.00 0.00 C ATOM 424 CD GLU A 33 4.237 11.327 4.099 1.00 0.00 C ATOM 425 OE1 GLU A 33 3.095 11.753 4.370 1.00 0.00 O1- ATOM 426 OE2 GLU A 33 5.271 11.733 4.668 1.00 0.00 O ATOM 0 H GLU A 33 6.465 9.477 0.928 1.00 0.00 H new ATOM 0 HA GLU A 33 3.667 9.085 0.768 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.504 11.351 1.569 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.775 11.621 1.484 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.496 9.619 3.045 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.236 9.635 3.253 1.00 0.00 H new ATOM 433 N GLY A 34 2.863 10.050 -1.339 1.00 0.00 N ATOM 434 CA GLY A 34 2.337 10.587 -2.586 1.00 0.00 C ATOM 435 C GLY A 34 2.765 9.762 -3.785 1.00 0.00 C ATOM 436 O GLY A 34 2.910 10.293 -4.891 1.00 0.00 O ATOM 0 H GLY A 34 2.293 9.312 -0.927 1.00 0.00 H new ATOM 0 HA2 GLY A 34 1.249 10.618 -2.537 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.680 11.614 -2.712 1.00 0.00 H new ATOM 440 N GLN A 35 2.965 8.458 -3.555 1.00 0.00 N ATOM 441 CA GLN A 35 3.384 7.537 -4.601 1.00 0.00 C ATOM 442 C GLN A 35 2.183 6.725 -5.083 1.00 0.00 C ATOM 443 O GLN A 35 1.565 5.998 -4.299 1.00 0.00 O ATOM 444 CB GLN A 35 4.518 6.626 -4.053 1.00 0.00 C ATOM 445 CG GLN A 35 4.662 5.252 -4.727 1.00 0.00 C ATOM 446 CD GLN A 35 5.974 5.074 -5.465 1.00 0.00 C ATOM 447 OE1 GLN A 35 6.440 5.965 -6.179 1.00 0.00 O ATOM 448 NE2 GLN A 35 6.568 3.900 -5.306 1.00 0.00 N ATOM 0 H GLN A 35 2.840 8.021 -2.642 1.00 0.00 H new ATOM 0 HA GLN A 35 3.774 8.086 -5.458 1.00 0.00 H new ATOM 0 HB2 GLN A 35 5.464 7.158 -4.151 1.00 0.00 H new ATOM 0 HB3 GLN A 35 4.349 6.470 -2.987 1.00 0.00 H new ATOM 0 HG2 GLN A 35 4.572 4.474 -3.969 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.839 5.112 -5.427 1.00 0.00 H new ATOM 0 HE21 GLN A 35 6.146 3.192 -4.705 1.00 0.00 H new ATOM 0 HE22 GLN A 35 7.447 3.704 -5.784 1.00 0.00 H new ATOM 457 N ASP A 36 1.853 6.860 -6.379 1.00 0.00 N ATOM 458 CA ASP A 36 0.743 6.106 -6.969 1.00 0.00 C ATOM 459 C ASP A 36 1.144 4.638 -7.048 1.00 0.00 C ATOM 460 O ASP A 36 2.029 4.257 -7.822 1.00 0.00 O ATOM 461 CB ASP A 36 0.357 6.650 -8.350 1.00 0.00 C ATOM 462 CG ASP A 36 -0.298 8.016 -8.276 1.00 0.00 C ATOM 463 OD1 ASP A 36 -1.433 8.102 -7.759 1.00 0.00 O1- ATOM 464 OD2 ASP A 36 0.321 8.998 -8.735 1.00 0.00 O ATOM 0 H ASP A 36 2.336 7.479 -7.030 1.00 0.00 H new ATOM 0 HA ASP A 36 -0.139 6.214 -6.338 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.248 6.712 -8.974 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -0.324 5.950 -8.835 1.00 0.00 H new ATOM 469 N VAL A 37 0.487 3.834 -6.224 1.00 0.00 N ATOM 470 CA VAL A 37 0.789 2.414 -6.116 1.00 0.00 C ATOM 471 C VAL A 37 -0.356 1.531 -6.586 1.00 0.00 C ATOM 472 O VAL A 37 -1.494 1.982 -6.742 1.00 0.00 O ATOM 473 CB VAL A 37 1.120 2.026 -4.644 1.00 0.00 C ATOM 474 CG1 VAL A 37 2.468 2.598 -4.227 1.00 0.00 C ATOM 475 CG2 VAL A 37 0.009 2.460 -3.667 1.00 0.00 C ATOM 0 H VAL A 37 -0.268 4.146 -5.613 1.00 0.00 H new ATOM 0 HA VAL A 37 1.650 2.246 -6.763 1.00 0.00 H new ATOM 0 HB VAL A 37 1.177 0.938 -4.599 1.00 0.00 H new ATOM 0 HG11 VAL A 37 2.680 2.315 -3.196 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.248 2.204 -4.879 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.443 3.685 -4.307 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.282 2.169 -2.653 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.114 3.542 -3.713 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -0.928 1.976 -3.943 1.00 0.00 H new ATOM 485 N LEU A 38 -0.015 0.265 -6.805 1.00 0.00 N ATOM 486 CA LEU A 38 -0.972 -0.738 -7.213 1.00 0.00 C ATOM 487 C LEU A 38 -1.011 -1.824 -6.158 1.00 0.00 C ATOM 488 O LEU A 38 -0.135 -2.696 -6.087 1.00 0.00 O ATOM 489 CB LEU A 38 -0.608 -1.288 -8.594 1.00 0.00 C ATOM 490 CG LEU A 38 -0.729 -0.278 -9.741 1.00 0.00 C ATOM 491 CD1 LEU A 38 -0.016 -0.785 -10.983 1.00 0.00 C ATOM 492 CD2 LEU A 38 -2.190 0.010 -10.044 1.00 0.00 C ATOM 0 H LEU A 38 0.937 -0.087 -6.702 1.00 0.00 H new ATOM 0 HA LEU A 38 -1.967 -0.303 -7.300 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.416 -1.660 -8.563 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.251 -2.141 -8.811 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.251 0.651 -9.430 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.115 -0.052 -11.784 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.040 -0.938 -10.760 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -0.461 -1.729 -11.298 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -2.257 0.729 -10.861 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.691 -0.914 -10.332 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -2.671 0.422 -9.157 1.00 0.00 H new ATOM 504 N ALA A 39 -2.045 -1.738 -5.330 1.00 0.00 N ATOM 505 CA ALA A 39 -2.261 -2.667 -4.241 1.00 0.00 C ATOM 506 C ALA A 39 -3.153 -3.815 -4.706 1.00 0.00 C ATOM 507 O ALA A 39 -4.357 -3.644 -4.912 1.00 0.00 O ATOM 508 CB ALA A 39 -2.876 -1.919 -3.065 1.00 0.00 C ATOM 0 H ALA A 39 -2.760 -1.014 -5.401 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.313 -3.097 -3.919 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -3.042 -2.612 -2.240 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -2.199 -1.127 -2.743 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -3.827 -1.482 -3.369 1.00 0.00 H new ATOM 514 N ARG A 40 -2.536 -4.982 -4.892 1.00 0.00 N ATOM 515 CA ARG A 40 -3.237 -6.180 -5.352 1.00 0.00 C ATOM 516 C ARG A 40 -4.193 -6.715 -4.281 1.00 0.00 C ATOM 517 O ARG A 40 -3.796 -6.905 -3.127 1.00 0.00 O ATOM 518 CB ARG A 40 -2.216 -7.254 -5.713 1.00 0.00 C ATOM 519 CG ARG A 40 -2.478 -7.940 -7.047 1.00 0.00 C ATOM 520 CD ARG A 40 -1.246 -8.679 -7.553 1.00 0.00 C ATOM 521 NE ARG A 40 -0.200 -7.765 -8.032 1.00 0.00 N ATOM 522 CZ ARG A 40 0.296 -7.754 -9.278 1.00 0.00 C ATOM 523 NH1 ARG A 40 -0.146 -8.601 -10.206 1.00 0.00 N1+ ATOM 524 NH2 ARG A 40 1.245 -6.884 -9.597 1.00 0.00 N ATOM 0 H ARG A 40 -1.539 -5.123 -4.728 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.829 -5.916 -6.228 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.224 -6.803 -5.738 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.204 -8.008 -4.926 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.304 -8.642 -6.939 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.785 -7.198 -7.784 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.843 -9.299 -6.752 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.535 -9.351 -8.361 1.00 0.00 H new ATOM 0 HE ARG A 40 0.177 -7.089 -7.368 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.876 -9.275 -9.975 1.00 0.00 H new ATOM 0 HH12 ARG A 40 0.245 -8.575 -11.148 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.593 -6.229 -8.897 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.627 -6.870 -10.543 1.00 0.00 H new ATOM 538 N TRP A 41 -5.447 -6.949 -4.678 1.00 0.00 N ATOM 539 CA TRP A 41 -6.470 -7.457 -3.763 1.00 0.00 C ATOM 540 C TRP A 41 -6.558 -8.990 -3.836 1.00 0.00 C ATOM 541 O TRP A 41 -6.145 -9.601 -4.827 1.00 0.00 O ATOM 542 CB TRP A 41 -7.823 -6.779 -4.063 1.00 0.00 C ATOM 543 CG TRP A 41 -8.895 -7.046 -3.033 1.00 0.00 C ATOM 544 CD1 TRP A 41 -10.090 -7.662 -3.250 1.00 0.00 C ATOM 545 CD2 TRP A 41 -8.873 -6.698 -1.635 1.00 0.00 C ATOM 546 NE1 TRP A 41 -10.812 -7.728 -2.083 1.00 0.00 N ATOM 547 CE2 TRP A 41 -10.086 -7.144 -1.079 1.00 0.00 C ATOM 548 CE3 TRP A 41 -7.946 -6.058 -0.802 1.00 0.00 C ATOM 549 CZ2 TRP A 41 -10.398 -6.970 0.268 1.00 0.00 C ATOM 550 CZ3 TRP A 41 -8.257 -5.888 0.534 1.00 0.00 C ATOM 551 CH2 TRP A 41 -9.474 -6.342 1.057 1.00 0.00 C ATOM 0 H TRP A 41 -5.778 -6.794 -5.630 1.00 0.00 H new ATOM 0 HA TRP A 41 -6.192 -7.208 -2.739 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -7.668 -5.703 -4.138 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -8.178 -7.118 -5.036 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -10.423 -8.044 -4.204 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -11.738 -8.144 -1.981 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -7.005 -5.704 -1.197 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -11.336 -7.319 0.674 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -7.549 -5.397 1.185 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -9.687 -6.193 2.105 1.00 0.00 H new ATOM 562 N THR A 42 -7.106 -9.593 -2.768 1.00 0.00 N ATOM 563 CA THR A 42 -7.236 -11.059 -2.645 1.00 0.00 C ATOM 564 C THR A 42 -8.326 -11.670 -3.556 1.00 0.00 C ATOM 565 O THR A 42 -8.437 -12.897 -3.643 1.00 0.00 O ATOM 566 CB THR A 42 -7.480 -11.478 -1.160 1.00 0.00 C ATOM 567 OG1 THR A 42 -7.602 -12.904 -1.054 1.00 0.00 O ATOM 568 CG2 THR A 42 -8.725 -10.816 -0.557 1.00 0.00 C ATOM 0 H THR A 42 -7.472 -9.081 -1.965 1.00 0.00 H new ATOM 0 HA THR A 42 -6.284 -11.465 -2.988 1.00 0.00 H new ATOM 0 HB THR A 42 -6.614 -11.134 -0.594 1.00 0.00 H new ATOM 0 HG1 THR A 42 -7.810 -13.281 -1.934 1.00 0.00 H new ATOM 0 HG21 THR A 42 -8.847 -11.142 0.476 1.00 0.00 H new ATOM 0 HG22 THR A 42 -8.610 -9.732 -0.584 1.00 0.00 H new ATOM 0 HG23 THR A 42 -9.605 -11.102 -1.134 1.00 0.00 H new ATOM 576 N ASP A 43 -9.114 -10.820 -4.225 1.00 0.00 N ATOM 577 CA ASP A 43 -10.177 -11.293 -5.118 1.00 0.00 C ATOM 578 C ASP A 43 -9.679 -11.407 -6.569 1.00 0.00 C ATOM 579 O ASP A 43 -10.442 -11.773 -7.470 1.00 0.00 O ATOM 580 CB ASP A 43 -11.395 -10.362 -5.034 1.00 0.00 C ATOM 581 CG ASP A 43 -12.701 -11.074 -5.343 1.00 0.00 C ATOM 582 OD1 ASP A 43 -13.215 -11.783 -4.453 1.00 0.00 O1- ATOM 583 OD2 ASP A 43 -13.206 -10.921 -6.474 1.00 0.00 O ATOM 0 H ASP A 43 -9.036 -9.805 -4.165 1.00 0.00 H new ATOM 0 HA ASP A 43 -10.475 -12.290 -4.792 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -11.449 -9.931 -4.034 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -11.263 -9.535 -5.731 1.00 0.00 H new ATOM 588 N GLY A 44 -8.390 -11.101 -6.776 1.00 0.00 N ATOM 589 CA GLY A 44 -7.796 -11.176 -8.103 1.00 0.00 C ATOM 590 C GLY A 44 -7.716 -9.830 -8.804 1.00 0.00 C ATOM 591 O GLY A 44 -7.018 -9.700 -9.814 1.00 0.00 O ATOM 0 H GLY A 44 -7.749 -10.802 -6.041 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.793 -11.595 -8.021 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.379 -11.863 -8.716 1.00 0.00 H new ATOM 595 N LEU A 45 -8.427 -8.829 -8.269 1.00 0.00 N ATOM 596 CA LEU A 45 -8.445 -7.487 -8.847 1.00 0.00 C ATOM 597 C LEU A 45 -7.388 -6.586 -8.222 1.00 0.00 C ATOM 598 O LEU A 45 -7.039 -6.733 -7.047 1.00 0.00 O ATOM 599 CB LEU A 45 -9.837 -6.846 -8.674 1.00 0.00 C ATOM 600 CG LEU A 45 -10.823 -6.976 -9.861 1.00 0.00 C ATOM 601 CD1 LEU A 45 -10.327 -6.212 -11.083 1.00 0.00 C ATOM 602 CD2 LEU A 45 -11.087 -8.438 -10.216 1.00 0.00 C ATOM 0 H LEU A 45 -9.000 -8.929 -7.431 1.00 0.00 H new ATOM 0 HA LEU A 45 -8.218 -7.590 -9.908 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -10.306 -7.287 -7.794 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -9.698 -5.786 -8.464 1.00 0.00 H new ATOM 0 HG LEU A 45 -11.766 -6.532 -9.541 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -11.043 -6.324 -11.898 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -10.223 -5.156 -10.834 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -9.360 -6.609 -11.392 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -11.783 -8.489 -11.053 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -10.150 -8.920 -10.494 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -11.517 -8.950 -9.355 1.00 0.00 H new ATOM 614 N LEU A 46 -6.891 -5.653 -9.036 1.00 0.00 N ATOM 615 CA LEU A 46 -5.883 -4.681 -8.618 1.00 0.00 C ATOM 616 C LEU A 46 -6.558 -3.428 -8.040 1.00 0.00 C ATOM 617 O LEU A 46 -7.738 -3.175 -8.305 1.00 0.00 O ATOM 618 CB LEU A 46 -5.012 -4.306 -9.833 1.00 0.00 C ATOM 619 CG LEU A 46 -3.785 -3.430 -9.571 1.00 0.00 C ATOM 620 CD1 LEU A 46 -2.719 -4.188 -8.791 1.00 0.00 C ATOM 621 CD2 LEU A 46 -3.241 -2.946 -10.897 1.00 0.00 C ATOM 0 H LEU A 46 -7.179 -5.551 -10.009 1.00 0.00 H new ATOM 0 HA LEU A 46 -5.256 -5.119 -7.842 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -4.674 -5.229 -10.304 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -5.645 -3.793 -10.557 1.00 0.00 H new ATOM 0 HG LEU A 46 -4.078 -2.576 -8.961 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.861 -3.538 -8.621 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -3.128 -4.507 -7.832 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -2.405 -5.063 -9.360 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.366 -2.320 -10.724 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.960 -3.803 -11.509 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -4.005 -2.366 -11.414 1.00 0.00 H new ATOM 633 N TYR A 47 -5.790 -2.643 -7.275 1.00 0.00 N ATOM 634 CA TYR A 47 -6.295 -1.422 -6.646 1.00 0.00 C ATOM 635 C TYR A 47 -5.290 -0.289 -6.842 1.00 0.00 C ATOM 636 O TYR A 47 -4.098 -0.463 -6.575 1.00 0.00 O ATOM 637 CB TYR A 47 -6.529 -1.629 -5.132 1.00 0.00 C ATOM 638 CG TYR A 47 -7.727 -2.488 -4.698 1.00 0.00 C ATOM 639 CD1 TYR A 47 -8.725 -2.926 -5.577 1.00 0.00 C ATOM 640 CD2 TYR A 47 -7.859 -2.838 -3.358 1.00 0.00 C ATOM 641 CE1 TYR A 47 -9.796 -3.674 -5.132 1.00 0.00 C ATOM 642 CE2 TYR A 47 -8.928 -3.590 -2.911 1.00 0.00 C ATOM 643 CZ TYR A 47 -9.893 -4.003 -3.800 1.00 0.00 C ATOM 644 OH TYR A 47 -10.962 -4.748 -3.356 1.00 0.00 O ATOM 0 H TYR A 47 -4.808 -2.836 -7.077 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.245 -1.169 -7.116 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.628 -2.077 -4.713 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.639 -0.646 -4.674 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -8.655 -2.673 -6.625 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -7.109 -2.515 -2.651 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -10.555 -4.000 -5.827 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -9.006 -3.853 -1.866 1.00 0.00 H new ATOM 0 HH TYR A 47 -10.640 -5.605 -3.005 1.00 0.00 H new ATOM 654 N LEU A 48 -5.773 0.865 -7.312 1.00 0.00 N ATOM 655 CA LEU A 48 -4.915 2.031 -7.528 1.00 0.00 C ATOM 656 C LEU A 48 -4.995 2.961 -6.322 1.00 0.00 C ATOM 657 O LEU A 48 -6.088 3.268 -5.837 1.00 0.00 O ATOM 658 CB LEU A 48 -5.306 2.768 -8.829 1.00 0.00 C ATOM 659 CG LEU A 48 -4.521 4.057 -9.153 1.00 0.00 C ATOM 660 CD1 LEU A 48 -3.109 3.744 -9.637 1.00 0.00 C ATOM 661 CD2 LEU A 48 -5.267 4.881 -10.192 1.00 0.00 C ATOM 0 H LEU A 48 -6.753 1.015 -7.550 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.884 1.696 -7.640 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -5.185 2.076 -9.663 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.365 3.018 -8.774 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.436 4.637 -8.234 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.585 4.674 -9.856 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.571 3.198 -8.862 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.160 3.135 -10.540 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.703 5.787 -10.411 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.384 4.296 -11.105 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -6.250 5.150 -9.805 1.00 0.00 H new ATOM 673 N GLY A 49 -3.827 3.400 -5.852 1.00 0.00 N ATOM 674 CA GLY A 49 -3.774 4.277 -4.694 1.00 0.00 C ATOM 675 C GLY A 49 -2.544 5.162 -4.650 1.00 0.00 C ATOM 676 O GLY A 49 -1.721 5.144 -5.563 1.00 0.00 O ATOM 0 H GLY A 49 -2.919 3.164 -6.252 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.663 4.907 -4.687 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -3.806 3.670 -3.789 1.00 0.00 H new ATOM 680 N THR A 50 -2.456 5.960 -3.583 1.00 0.00 N ATOM 681 CA THR A 50 -1.324 6.856 -3.344 1.00 0.00 C ATOM 682 C THR A 50 -0.848 6.665 -1.914 1.00 0.00 C ATOM 683 O THR A 50 -1.660 6.560 -0.995 1.00 0.00 O ATOM 684 CB THR A 50 -1.660 8.344 -3.592 1.00 0.00 C ATOM 685 OG1 THR A 50 -2.975 8.483 -4.149 1.00 0.00 O ATOM 686 CG2 THR A 50 -0.636 8.965 -4.535 1.00 0.00 C ATOM 0 H THR A 50 -3.172 6.002 -2.858 1.00 0.00 H new ATOM 0 HA THR A 50 -0.541 6.596 -4.057 1.00 0.00 H new ATOM 0 HB THR A 50 -1.629 8.863 -2.634 1.00 0.00 H new ATOM 0 HG1 THR A 50 -3.169 9.432 -4.297 1.00 0.00 H new ATOM 0 HG21 THR A 50 -0.884 10.013 -4.702 1.00 0.00 H new ATOM 0 HG22 THR A 50 0.357 8.893 -4.092 1.00 0.00 H new ATOM 0 HG23 THR A 50 -0.648 8.433 -5.487 1.00 0.00 H new ATOM 694 N ILE A 51 0.470 6.637 -1.733 1.00 0.00 N ATOM 695 CA ILE A 51 1.081 6.395 -0.419 1.00 0.00 C ATOM 696 C ILE A 51 0.897 7.555 0.561 1.00 0.00 C ATOM 697 O ILE A 51 1.391 8.662 0.348 1.00 0.00 O ATOM 698 CB ILE A 51 2.589 6.022 -0.574 1.00 0.00 C ATOM 699 CG1 ILE A 51 2.728 4.774 -1.480 1.00 0.00 C ATOM 700 CG2 ILE A 51 3.283 5.794 0.782 1.00 0.00 C ATOM 701 CD1 ILE A 51 2.168 3.491 -0.880 1.00 0.00 C ATOM 0 H ILE A 51 1.145 6.780 -2.484 1.00 0.00 H new ATOM 0 HA ILE A 51 0.550 5.549 0.017 1.00 0.00 H new ATOM 0 HB ILE A 51 3.093 6.868 -1.041 1.00 0.00 H new ATOM 0 HG12 ILE A 51 2.222 4.969 -2.425 1.00 0.00 H new ATOM 0 HG13 ILE A 51 3.783 4.623 -1.709 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.329 5.537 0.617 1.00 0.00 H new ATOM 0 HG22 ILE A 51 3.222 6.704 1.379 1.00 0.00 H new ATOM 0 HG23 ILE A 51 2.789 4.979 1.311 1.00 0.00 H new ATOM 0 HD11 ILE A 51 2.308 2.669 -1.582 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.690 3.266 0.050 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.104 3.618 -0.678 1.00 0.00 H new ATOM 713 N LYS A 52 0.170 7.254 1.638 1.00 0.00 N ATOM 714 CA LYS A 52 -0.088 8.206 2.709 1.00 0.00 C ATOM 715 C LYS A 52 0.934 8.021 3.837 1.00 0.00 C ATOM 716 O LYS A 52 1.291 8.984 4.522 1.00 0.00 O ATOM 717 CB LYS A 52 -1.513 8.023 3.245 1.00 0.00 C ATOM 718 CG LYS A 52 -2.183 9.323 3.671 1.00 0.00 C ATOM 719 CD LYS A 52 -3.037 9.912 2.555 1.00 0.00 C ATOM 720 CE LYS A 52 -3.161 11.421 2.688 1.00 0.00 C ATOM 721 NZ LYS A 52 -3.930 12.017 1.560 1.00 0.00 N1+ ATOM 0 H LYS A 52 -0.256 6.339 1.789 1.00 0.00 H new ATOM 0 HA LYS A 52 0.009 9.217 2.314 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.122 7.547 2.476 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.486 7.343 4.097 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.805 9.141 4.547 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.421 10.045 3.965 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.596 9.666 1.589 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -4.029 9.461 2.577 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -3.652 11.663 3.630 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -2.166 11.865 2.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -4.167 13.004 1.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -3.355 11.988 0.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -4.806 11.476 1.412 1.00 0.00 H new ATOM 735 N LYS A 53 1.394 6.769 4.016 1.00 0.00 N ATOM 736 CA LYS A 53 2.385 6.431 5.043 1.00 0.00 C ATOM 737 C LYS A 53 3.339 5.352 4.533 1.00 0.00 C ATOM 738 O LYS A 53 3.034 4.651 3.564 1.00 0.00 O ATOM 739 CB LYS A 53 1.695 5.948 6.321 1.00 0.00 C ATOM 740 CG LYS A 53 2.208 6.615 7.599 1.00 0.00 C ATOM 741 CD LYS A 53 2.209 5.659 8.793 1.00 0.00 C ATOM 742 CE LYS A 53 0.796 5.313 9.249 1.00 0.00 C ATOM 743 NZ LYS A 53 0.758 4.059 10.051 1.00 0.00 N1+ ATOM 0 H LYS A 53 1.090 5.973 3.456 1.00 0.00 H new ATOM 0 HA LYS A 53 2.956 7.331 5.269 1.00 0.00 H new ATOM 0 HB2 LYS A 53 0.624 6.130 6.234 1.00 0.00 H new ATOM 0 HB3 LYS A 53 1.829 4.870 6.408 1.00 0.00 H new ATOM 0 HG2 LYS A 53 3.220 6.985 7.432 1.00 0.00 H new ATOM 0 HG3 LYS A 53 1.586 7.480 7.830 1.00 0.00 H new ATOM 0 HD2 LYS A 53 2.737 4.744 8.525 1.00 0.00 H new ATOM 0 HD3 LYS A 53 2.756 6.112 9.620 1.00 0.00 H new ATOM 0 HE2 LYS A 53 0.396 6.135 9.843 1.00 0.00 H new ATOM 0 HE3 LYS A 53 0.150 5.205 8.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -0.221 3.861 10.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 1.116 3.269 9.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 1.353 4.170 10.897 1.00 0.00 H new ATOM 757 N VAL A 54 4.483 5.213 5.209 1.00 0.00 N ATOM 758 CA VAL A 54 5.505 4.230 4.826 1.00 0.00 C ATOM 759 C VAL A 54 6.075 3.522 6.060 1.00 0.00 C ATOM 760 O VAL A 54 6.417 4.162 7.059 1.00 0.00 O ATOM 761 CB VAL A 54 6.666 4.886 4.004 1.00 0.00 C ATOM 762 CG1 VAL A 54 7.794 3.894 3.712 1.00 0.00 C ATOM 763 CG2 VAL A 54 6.150 5.461 2.687 1.00 0.00 C ATOM 0 H VAL A 54 4.727 5.770 6.028 1.00 0.00 H new ATOM 0 HA VAL A 54 5.014 3.494 4.190 1.00 0.00 H new ATOM 0 HB VAL A 54 7.065 5.691 4.621 1.00 0.00 H new ATOM 0 HG11 VAL A 54 8.577 4.392 3.140 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.208 3.527 4.651 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.401 3.056 3.136 1.00 0.00 H new ATOM 0 HG21 VAL A 54 6.977 5.910 2.137 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.708 4.663 2.090 1.00 0.00 H new ATOM 0 HG23 VAL A 54 5.396 6.221 2.892 1.00 0.00 H new ATOM 773 N ASP A 55 6.164 2.195 5.956 1.00 0.00 N ATOM 774 CA ASP A 55 6.708 1.348 7.014 1.00 0.00 C ATOM 775 C ASP A 55 7.870 0.515 6.455 1.00 0.00 C ATOM 776 O ASP A 55 7.698 -0.646 6.060 1.00 0.00 O ATOM 777 CB ASP A 55 5.606 0.446 7.595 1.00 0.00 C ATOM 778 CG ASP A 55 4.871 1.103 8.748 1.00 0.00 C ATOM 779 OD1 ASP A 55 4.052 2.010 8.489 1.00 0.00 O1- ATOM 780 OD2 ASP A 55 5.113 0.710 9.908 1.00 0.00 O ATOM 0 H ASP A 55 5.859 1.677 5.132 1.00 0.00 H new ATOM 0 HA ASP A 55 7.086 1.973 7.823 1.00 0.00 H new ATOM 0 HB2 ASP A 55 4.894 0.195 6.809 1.00 0.00 H new ATOM 0 HB3 ASP A 55 6.048 -0.490 7.936 1.00 0.00 H new ATOM 785 N SER A 56 9.059 1.136 6.412 1.00 0.00 N ATOM 786 CA SER A 56 10.276 0.495 5.887 1.00 0.00 C ATOM 787 C SER A 56 10.895 -0.515 6.871 1.00 0.00 C ATOM 788 O SER A 56 11.900 -1.159 6.552 1.00 0.00 O ATOM 789 CB SER A 56 11.307 1.569 5.522 1.00 0.00 C ATOM 790 OG SER A 56 10.749 2.543 4.658 1.00 0.00 O ATOM 0 H SER A 56 9.204 2.091 6.738 1.00 0.00 H new ATOM 0 HA SER A 56 9.986 -0.068 5.000 1.00 0.00 H new ATOM 0 HB2 SER A 56 11.671 2.050 6.430 1.00 0.00 H new ATOM 0 HB3 SER A 56 12.167 1.103 5.041 1.00 0.00 H new ATOM 0 HG SER A 56 10.349 2.100 3.880 1.00 0.00 H new ATOM 796 N ALA A 57 10.282 -0.653 8.054 1.00 0.00 N ATOM 797 CA ALA A 57 10.766 -1.581 9.080 1.00 0.00 C ATOM 798 C ALA A 57 10.143 -2.972 8.924 1.00 0.00 C ATOM 799 O ALA A 57 10.827 -3.985 9.095 1.00 0.00 O ATOM 800 CB ALA A 57 10.480 -1.025 10.468 1.00 0.00 C ATOM 0 H ALA A 57 9.448 -0.131 8.323 1.00 0.00 H new ATOM 0 HA ALA A 57 11.843 -1.686 8.952 1.00 0.00 H new ATOM 0 HB1 ALA A 57 10.844 -1.723 11.222 1.00 0.00 H new ATOM 0 HB2 ALA A 57 10.985 -0.066 10.587 1.00 0.00 H new ATOM 0 HB3 ALA A 57 9.406 -0.887 10.590 1.00 0.00 H new ATOM 806 N ARG A 58 8.846 -3.004 8.596 1.00 0.00 N ATOM 807 CA ARG A 58 8.113 -4.260 8.414 1.00 0.00 C ATOM 808 C ARG A 58 7.778 -4.513 6.934 1.00 0.00 C ATOM 809 O ARG A 58 7.041 -5.451 6.608 1.00 0.00 O ATOM 810 CB ARG A 58 6.830 -4.237 9.254 1.00 0.00 C ATOM 811 CG ARG A 58 7.054 -4.593 10.716 1.00 0.00 C ATOM 812 CD ARG A 58 5.804 -4.360 11.553 1.00 0.00 C ATOM 813 NE ARG A 58 4.847 -5.466 11.436 1.00 0.00 N ATOM 814 CZ ARG A 58 3.513 -5.325 11.435 1.00 0.00 C ATOM 815 NH1 ARG A 58 2.947 -4.123 11.542 1.00 0.00 N1+ ATOM 816 NH2 ARG A 58 2.740 -6.397 11.327 1.00 0.00 N ATOM 0 H ARG A 58 8.280 -2.168 8.451 1.00 0.00 H new ATOM 0 HA ARG A 58 8.753 -5.077 8.749 1.00 0.00 H new ATOM 0 HB2 ARG A 58 6.384 -3.244 9.194 1.00 0.00 H new ATOM 0 HB3 ARG A 58 6.112 -4.935 8.824 1.00 0.00 H new ATOM 0 HG2 ARG A 58 7.354 -5.638 10.794 1.00 0.00 H new ATOM 0 HG3 ARG A 58 7.874 -3.996 11.114 1.00 0.00 H new ATOM 0 HD2 ARG A 58 6.086 -4.235 12.598 1.00 0.00 H new ATOM 0 HD3 ARG A 58 5.326 -3.432 11.239 1.00 0.00 H new ATOM 0 HE ARG A 58 5.223 -6.410 11.349 1.00 0.00 H new ATOM 0 HH11 ARG A 58 3.530 -3.290 11.627 1.00 0.00 H new ATOM 0 HH12 ARG A 58 1.931 -4.036 11.539 1.00 0.00 H new ATOM 0 HH21 ARG A 58 3.160 -7.323 11.245 1.00 0.00 H new ATOM 0 HH22 ARG A 58 1.725 -6.296 11.326 1.00 0.00 H new ATOM 830 N GLU A 59 8.345 -3.677 6.032 1.00 0.00 N ATOM 831 CA GLU A 59 8.120 -3.773 4.567 1.00 0.00 C ATOM 832 C GLU A 59 6.636 -3.569 4.213 1.00 0.00 C ATOM 833 O GLU A 59 6.048 -4.318 3.420 1.00 0.00 O ATOM 834 CB GLU A 59 8.648 -5.111 4.006 1.00 0.00 C ATOM 835 CG GLU A 59 10.166 -5.172 3.905 1.00 0.00 C ATOM 836 CD GLU A 59 10.673 -4.815 2.521 1.00 0.00 C ATOM 837 OE1 GLU A 59 10.510 -5.640 1.598 1.00 0.00 O ATOM 838 OE2 GLU A 59 11.231 -3.709 2.360 1.00 0.00 O1- ATOM 0 H GLU A 59 8.971 -2.917 6.298 1.00 0.00 H new ATOM 0 HA GLU A 59 8.685 -2.969 4.095 1.00 0.00 H new ATOM 0 HB2 GLU A 59 8.301 -5.925 4.643 1.00 0.00 H new ATOM 0 HB3 GLU A 59 8.219 -5.275 3.017 1.00 0.00 H new ATOM 0 HG2 GLU A 59 10.603 -4.490 4.635 1.00 0.00 H new ATOM 0 HG3 GLU A 59 10.504 -6.175 4.164 1.00 0.00 H new ATOM 845 N VAL A 60 6.046 -2.530 4.816 1.00 0.00 N ATOM 846 CA VAL A 60 4.635 -2.183 4.607 1.00 0.00 C ATOM 847 C VAL A 60 4.494 -0.678 4.332 1.00 0.00 C ATOM 848 O VAL A 60 5.424 0.090 4.579 1.00 0.00 O ATOM 849 CB VAL A 60 3.746 -2.557 5.838 1.00 0.00 C ATOM 850 CG1 VAL A 60 2.301 -2.790 5.420 1.00 0.00 C ATOM 851 CG2 VAL A 60 4.271 -3.781 6.588 1.00 0.00 C ATOM 0 H VAL A 60 6.532 -1.907 5.461 1.00 0.00 H new ATOM 0 HA VAL A 60 4.291 -2.760 3.748 1.00 0.00 H new ATOM 0 HB VAL A 60 3.790 -1.706 6.518 1.00 0.00 H new ATOM 0 HG11 VAL A 60 1.706 -3.048 6.296 1.00 0.00 H new ATOM 0 HG12 VAL A 60 1.903 -1.883 4.966 1.00 0.00 H new ATOM 0 HG13 VAL A 60 2.258 -3.606 4.699 1.00 0.00 H new ATOM 0 HG21 VAL A 60 3.618 -3.998 7.433 1.00 0.00 H new ATOM 0 HG22 VAL A 60 4.291 -4.639 5.916 1.00 0.00 H new ATOM 0 HG23 VAL A 60 5.279 -3.581 6.951 1.00 0.00 H new ATOM 861 N CYS A 61 3.331 -0.275 3.792 1.00 0.00 N ATOM 862 CA CYS A 61 3.036 1.135 3.491 1.00 0.00 C ATOM 863 C CYS A 61 1.535 1.367 3.460 1.00 0.00 C ATOM 864 O CYS A 61 0.778 0.509 2.998 1.00 0.00 O ATOM 865 CB CYS A 61 3.625 1.566 2.143 1.00 0.00 C ATOM 866 SG CYS A 61 5.330 2.157 2.246 1.00 0.00 S ATOM 0 H CYS A 61 2.573 -0.914 3.553 1.00 0.00 H new ATOM 0 HA CYS A 61 3.494 1.730 4.281 1.00 0.00 H new ATOM 0 HB2 CYS A 61 3.584 0.723 1.453 1.00 0.00 H new ATOM 0 HB3 CYS A 61 3.002 2.354 1.721 1.00 0.00 H new ATOM 0 HG CYS A 61 5.540 3.041 1.316 1.00 0.00 H new ATOM 872 N LEU A 62 1.114 2.535 3.954 1.00 0.00 N ATOM 873 CA LEU A 62 -0.296 2.906 3.952 1.00 0.00 C ATOM 874 C LEU A 62 -0.574 3.752 2.727 1.00 0.00 C ATOM 875 O LEU A 62 0.194 4.664 2.412 1.00 0.00 O ATOM 876 CB LEU A 62 -0.693 3.679 5.221 1.00 0.00 C ATOM 877 CG LEU A 62 -2.062 3.324 5.861 1.00 0.00 C ATOM 878 CD1 LEU A 62 -3.172 3.155 4.816 1.00 0.00 C ATOM 879 CD2 LEU A 62 -1.944 2.072 6.721 1.00 0.00 C ATOM 0 H LEU A 62 1.733 3.237 4.360 1.00 0.00 H new ATOM 0 HA LEU A 62 -0.891 1.993 3.932 1.00 0.00 H new ATOM 0 HB2 LEU A 62 0.083 3.522 5.970 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.695 4.743 4.983 1.00 0.00 H new ATOM 0 HG LEU A 62 -2.344 4.165 6.494 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.108 2.907 5.316 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.293 4.085 4.260 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.905 2.353 4.128 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.914 1.840 7.161 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -1.616 1.236 6.103 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -1.217 2.243 7.515 1.00 0.00 H new ATOM 891 N VAL A 63 -1.666 3.440 2.040 1.00 0.00 N ATOM 892 CA VAL A 63 -2.023 4.146 0.818 1.00 0.00 C ATOM 893 C VAL A 63 -3.517 4.468 0.771 1.00 0.00 C ATOM 894 O VAL A 63 -4.352 3.682 1.229 1.00 0.00 O ATOM 895 CB VAL A 63 -1.578 3.337 -0.461 1.00 0.00 C ATOM 896 CG1 VAL A 63 -0.997 1.975 -0.104 1.00 0.00 C ATOM 897 CG2 VAL A 63 -2.706 3.162 -1.465 1.00 0.00 C ATOM 0 H VAL A 63 -2.318 2.703 2.309 1.00 0.00 H new ATOM 0 HA VAL A 63 -1.482 5.092 0.821 1.00 0.00 H new ATOM 0 HB VAL A 63 -0.798 3.939 -0.928 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -0.705 1.454 -1.016 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -0.123 2.108 0.534 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -1.747 1.387 0.425 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -2.344 2.598 -2.325 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -3.529 2.621 -0.997 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -3.056 4.141 -1.794 1.00 0.00 H new ATOM 907 N GLN A 64 -3.824 5.642 0.206 1.00 0.00 N ATOM 908 CA GLN A 64 -5.201 6.091 0.018 1.00 0.00 C ATOM 909 C GLN A 64 -5.644 5.632 -1.369 1.00 0.00 C ATOM 910 O GLN A 64 -4.884 5.757 -2.332 1.00 0.00 O ATOM 911 CB GLN A 64 -5.313 7.618 0.148 1.00 0.00 C ATOM 912 CG GLN A 64 -6.734 8.121 0.420 1.00 0.00 C ATOM 913 CD GLN A 64 -6.805 9.064 1.607 1.00 0.00 C ATOM 914 OE1 GLN A 64 -6.207 10.140 1.599 1.00 0.00 O ATOM 915 NE2 GLN A 64 -7.545 8.664 2.635 1.00 0.00 N ATOM 0 H GLN A 64 -3.124 6.303 -0.131 1.00 0.00 H new ATOM 0 HA GLN A 64 -5.843 5.664 0.788 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -4.661 7.952 0.955 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -4.946 8.078 -0.770 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -7.110 8.631 -0.467 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -7.389 7.268 0.599 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -8.024 7.764 2.599 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -7.635 9.257 3.460 1.00 0.00 H new ATOM 924 N PHE A 65 -6.861 5.120 -1.468 1.00 0.00 N ATOM 925 CA PHE A 65 -7.346 4.574 -2.727 1.00 0.00 C ATOM 926 C PHE A 65 -8.346 5.474 -3.456 1.00 0.00 C ATOM 927 O PHE A 65 -8.827 6.470 -2.908 1.00 0.00 O ATOM 928 CB PHE A 65 -7.911 3.186 -2.445 1.00 0.00 C ATOM 929 CG PHE A 65 -6.826 2.207 -2.091 1.00 0.00 C ATOM 930 CD1 PHE A 65 -6.354 2.092 -0.792 1.00 0.00 C ATOM 931 CD2 PHE A 65 -6.259 1.429 -3.071 1.00 0.00 C ATOM 932 CE1 PHE A 65 -5.338 1.208 -0.488 1.00 0.00 C ATOM 933 CE2 PHE A 65 -5.244 0.547 -2.777 1.00 0.00 C ATOM 934 CZ PHE A 65 -4.783 0.434 -1.484 1.00 0.00 C ATOM 0 H PHE A 65 -7.528 5.071 -0.697 1.00 0.00 H new ATOM 0 HA PHE A 65 -6.509 4.510 -3.422 1.00 0.00 H new ATOM 0 HB2 PHE A 65 -8.630 3.244 -1.628 1.00 0.00 H new ATOM 0 HB3 PHE A 65 -8.453 2.828 -3.321 1.00 0.00 H new ATOM 0 HD1 PHE A 65 -6.785 2.700 -0.011 1.00 0.00 H new ATOM 0 HD2 PHE A 65 -6.615 1.511 -4.087 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -4.979 1.123 0.527 1.00 0.00 H new ATOM 0 HE2 PHE A 65 -4.809 -0.056 -3.560 1.00 0.00 H new ATOM 0 HZ PHE A 65 -3.988 -0.260 -1.251 1.00 0.00 H new ATOM 944 N GLU A 66 -8.644 5.088 -4.714 1.00 0.00 N ATOM 945 CA GLU A 66 -9.550 5.822 -5.610 1.00 0.00 C ATOM 946 C GLU A 66 -10.946 6.021 -5.013 1.00 0.00 C ATOM 947 O GLU A 66 -11.515 7.112 -5.121 1.00 0.00 O ATOM 948 CB GLU A 66 -9.661 5.082 -6.946 1.00 0.00 C ATOM 949 CG GLU A 66 -8.437 5.234 -7.852 1.00 0.00 C ATOM 950 CD GLU A 66 -8.281 6.633 -8.439 1.00 0.00 C ATOM 951 OE1 GLU A 66 -9.258 7.153 -9.019 1.00 0.00 O1- ATOM 952 OE2 GLU A 66 -7.177 7.205 -8.316 1.00 0.00 O ATOM 0 H GLU A 66 -8.255 4.246 -5.138 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.122 6.814 -5.757 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -9.824 4.022 -6.749 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -10.540 5.446 -7.478 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -7.541 4.986 -7.283 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -8.507 4.513 -8.667 1.00 0.00 H new ATOM 959 N ASP A 67 -11.489 4.970 -4.383 1.00 0.00 N ATOM 960 CA ASP A 67 -12.817 5.046 -3.775 1.00 0.00 C ATOM 961 C ASP A 67 -12.729 5.486 -2.291 1.00 0.00 C ATOM 962 O ASP A 67 -13.532 5.065 -1.450 1.00 0.00 O ATOM 963 CB ASP A 67 -13.544 3.698 -3.959 1.00 0.00 C ATOM 964 CG ASP A 67 -15.037 3.777 -3.675 1.00 0.00 C ATOM 965 OD1 ASP A 67 -15.787 4.229 -4.565 1.00 0.00 O ATOM 966 OD2 ASP A 67 -15.451 3.386 -2.564 1.00 0.00 O1- ATOM 0 H ASP A 67 -11.030 4.065 -4.283 1.00 0.00 H new ATOM 0 HA ASP A 67 -13.406 5.812 -4.279 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -13.393 3.348 -4.980 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -13.094 2.957 -3.298 1.00 0.00 H new ATOM 971 N ASP A 68 -11.734 6.360 -1.992 1.00 0.00 N ATOM 972 CA ASP A 68 -11.501 6.930 -0.640 1.00 0.00 C ATOM 973 C ASP A 68 -11.366 5.857 0.458 1.00 0.00 C ATOM 974 O ASP A 68 -12.135 5.836 1.429 1.00 0.00 O ATOM 975 CB ASP A 68 -12.601 7.949 -0.281 1.00 0.00 C ATOM 976 CG ASP A 68 -12.316 9.327 -0.843 1.00 0.00 C ATOM 977 OD1 ASP A 68 -11.429 10.020 -0.300 1.00 0.00 O ATOM 978 OD2 ASP A 68 -12.979 9.716 -1.828 1.00 0.00 O1- ATOM 0 H ASP A 68 -11.066 6.691 -2.688 1.00 0.00 H new ATOM 0 HA ASP A 68 -10.541 7.444 -0.683 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -13.559 7.595 -0.662 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -12.693 8.013 0.803 1.00 0.00 H new ATOM 983 N SER A 69 -10.386 4.967 0.289 1.00 0.00 N ATOM 984 CA SER A 69 -10.141 3.900 1.258 1.00 0.00 C ATOM 985 C SER A 69 -8.704 3.915 1.756 1.00 0.00 C ATOM 986 O SER A 69 -7.764 3.976 0.959 1.00 0.00 O ATOM 987 CB SER A 69 -10.450 2.528 0.648 1.00 0.00 C ATOM 988 OG SER A 69 -10.954 1.638 1.628 1.00 0.00 O ATOM 0 H SER A 69 -9.751 4.965 -0.509 1.00 0.00 H new ATOM 0 HA SER A 69 -10.805 4.079 2.104 1.00 0.00 H new ATOM 0 HB2 SER A 69 -11.178 2.639 -0.156 1.00 0.00 H new ATOM 0 HB3 SER A 69 -9.546 2.112 0.204 1.00 0.00 H new ATOM 0 HG SER A 69 -11.145 0.770 1.215 1.00 0.00 H new ATOM 994 N GLN A 70 -8.546 3.878 3.084 1.00 0.00 N ATOM 995 CA GLN A 70 -7.226 3.823 3.706 1.00 0.00 C ATOM 996 C GLN A 70 -6.936 2.362 4.030 1.00 0.00 C ATOM 997 O GLN A 70 -7.328 1.844 5.085 1.00 0.00 O ATOM 998 CB GLN A 70 -7.163 4.698 4.967 1.00 0.00 C ATOM 999 CG GLN A 70 -6.548 6.074 4.733 1.00 0.00 C ATOM 1000 CD GLN A 70 -5.029 6.064 4.756 1.00 0.00 C ATOM 1001 OE1 GLN A 70 -4.413 5.762 5.778 1.00 0.00 O ATOM 1002 NE2 GLN A 70 -4.418 6.408 3.626 1.00 0.00 N ATOM 0 H GLN A 70 -9.321 3.885 3.747 1.00 0.00 H new ATOM 0 HA GLN A 70 -6.472 4.217 3.025 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -8.171 4.824 5.361 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -6.585 4.177 5.730 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -6.888 6.457 3.771 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -6.912 6.762 5.496 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -4.968 6.651 2.802 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -3.399 6.429 3.583 1.00 0.00 H new ATOM 1011 N PHE A 71 -6.259 1.707 3.094 1.00 0.00 N ATOM 1012 CA PHE A 71 -5.957 0.289 3.204 1.00 0.00 C ATOM 1013 C PHE A 71 -4.453 0.041 3.256 1.00 0.00 C ATOM 1014 O PHE A 71 -3.709 0.476 2.372 1.00 0.00 O ATOM 1015 CB PHE A 71 -6.603 -0.430 2.003 1.00 0.00 C ATOM 1016 CG PHE A 71 -7.918 -1.147 2.264 1.00 0.00 C ATOM 1017 CD1 PHE A 71 -8.709 -0.890 3.387 1.00 0.00 C ATOM 1018 CD2 PHE A 71 -8.367 -2.086 1.351 1.00 0.00 C ATOM 1019 CE1 PHE A 71 -9.901 -1.560 3.582 1.00 0.00 C ATOM 1020 CE2 PHE A 71 -9.560 -2.757 1.544 1.00 0.00 C ATOM 1021 CZ PHE A 71 -10.327 -2.496 2.661 1.00 0.00 C ATOM 0 H PHE A 71 -5.906 2.143 2.242 1.00 0.00 H new ATOM 0 HA PHE A 71 -6.365 -0.104 4.135 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -6.766 0.304 1.214 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -5.889 -1.158 1.618 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -8.384 -0.158 4.112 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -7.775 -2.298 0.473 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -10.500 -1.351 4.456 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -9.892 -3.486 0.820 1.00 0.00 H new ATOM 0 HZ PHE A 71 -11.258 -3.022 2.814 1.00 0.00 H new ATOM 1031 N LEU A 72 -4.022 -0.665 4.313 1.00 0.00 N ATOM 1032 CA LEU A 72 -2.607 -0.998 4.525 1.00 0.00 C ATOM 1033 C LEU A 72 -2.153 -2.111 3.574 1.00 0.00 C ATOM 1034 O LEU A 72 -2.749 -3.193 3.542 1.00 0.00 O ATOM 1035 CB LEU A 72 -2.334 -1.365 6.016 1.00 0.00 C ATOM 1036 CG LEU A 72 -2.979 -2.648 6.620 1.00 0.00 C ATOM 1037 CD1 LEU A 72 -4.372 -2.924 6.068 1.00 0.00 C ATOM 1038 CD2 LEU A 72 -2.073 -3.855 6.417 1.00 0.00 C ATOM 0 H LEU A 72 -4.642 -1.019 5.041 1.00 0.00 H new ATOM 0 HA LEU A 72 -2.014 -0.113 4.295 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -1.254 -1.453 6.138 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -2.656 -0.520 6.625 1.00 0.00 H new ATOM 0 HG LEU A 72 -3.094 -2.466 7.689 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -4.771 -3.830 6.525 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -5.027 -2.083 6.296 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -4.315 -3.057 4.988 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -2.543 -4.739 6.847 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -1.910 -4.012 5.351 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -1.116 -3.678 6.908 1.00 0.00 H new ATOM 1050 N VAL A 73 -1.112 -1.826 2.792 1.00 0.00 N ATOM 1051 CA VAL A 73 -0.590 -2.804 1.825 1.00 0.00 C ATOM 1052 C VAL A 73 0.887 -3.106 2.041 1.00 0.00 C ATOM 1053 O VAL A 73 1.656 -2.258 2.501 1.00 0.00 O ATOM 1054 CB VAL A 73 -0.782 -2.367 0.344 1.00 0.00 C ATOM 1055 CG1 VAL A 73 -1.007 -3.587 -0.550 1.00 0.00 C ATOM 1056 CG2 VAL A 73 -1.922 -1.360 0.190 1.00 0.00 C ATOM 0 H VAL A 73 -0.614 -0.936 2.805 1.00 0.00 H new ATOM 0 HA VAL A 73 -1.180 -3.702 2.008 1.00 0.00 H new ATOM 0 HB VAL A 73 0.133 -1.867 0.027 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -1.139 -3.262 -1.582 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -0.144 -4.249 -0.486 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -1.899 -4.120 -0.220 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -2.022 -1.081 -0.859 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -2.853 -1.809 0.537 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -1.705 -0.471 0.782 1.00 0.00 H new ATOM 1066 N LEU A 74 1.253 -4.339 1.676 1.00 0.00 N ATOM 1067 CA LEU A 74 2.620 -4.838 1.778 1.00 0.00 C ATOM 1068 C LEU A 74 3.409 -4.495 0.520 1.00 0.00 C ATOM 1069 O LEU A 74 2.856 -4.507 -0.582 1.00 0.00 O ATOM 1070 CB LEU A 74 2.593 -6.362 1.972 1.00 0.00 C ATOM 1071 CG LEU A 74 3.195 -6.897 3.281 1.00 0.00 C ATOM 1072 CD1 LEU A 74 2.479 -6.324 4.495 1.00 0.00 C ATOM 1073 CD2 LEU A 74 3.121 -8.415 3.307 1.00 0.00 C ATOM 0 H LEU A 74 0.598 -5.023 1.298 1.00 0.00 H new ATOM 0 HA LEU A 74 3.105 -4.366 2.632 1.00 0.00 H new ATOM 0 HB2 LEU A 74 1.557 -6.695 1.912 1.00 0.00 H new ATOM 0 HB3 LEU A 74 3.125 -6.822 1.139 1.00 0.00 H new ATOM 0 HG LEU A 74 4.238 -6.583 3.323 1.00 0.00 H new ATOM 0 HD11 LEU A 74 2.929 -6.722 5.404 1.00 0.00 H new ATOM 0 HD12 LEU A 74 2.569 -5.238 4.491 1.00 0.00 H new ATOM 0 HD13 LEU A 74 1.425 -6.601 4.460 1.00 0.00 H new ATOM 0 HD21 LEU A 74 3.550 -8.784 4.238 1.00 0.00 H new ATOM 0 HD22 LEU A 74 2.080 -8.730 3.237 1.00 0.00 H new ATOM 0 HD23 LEU A 74 3.680 -8.821 2.464 1.00 0.00 H new ATOM 1085 N TRP A 75 4.709 -4.216 0.691 1.00 0.00 N ATOM 1086 CA TRP A 75 5.607 -3.868 -0.433 1.00 0.00 C ATOM 1087 C TRP A 75 5.663 -4.976 -1.499 1.00 0.00 C ATOM 1088 O TRP A 75 6.137 -4.748 -2.616 1.00 0.00 O ATOM 1089 CB TRP A 75 7.023 -3.574 0.088 1.00 0.00 C ATOM 1090 CG TRP A 75 7.157 -2.299 0.892 1.00 0.00 C ATOM 1091 CD1 TRP A 75 6.171 -1.629 1.574 1.00 0.00 C ATOM 1092 CD2 TRP A 75 8.365 -1.546 1.111 1.00 0.00 C ATOM 1093 NE1 TRP A 75 6.689 -0.517 2.184 1.00 0.00 N ATOM 1094 CE2 TRP A 75 8.029 -0.443 1.918 1.00 0.00 C ATOM 1095 CE3 TRP A 75 9.697 -1.696 0.701 1.00 0.00 C ATOM 1096 CZ2 TRP A 75 8.970 0.499 2.323 1.00 0.00 C ATOM 1097 CZ3 TRP A 75 10.630 -0.759 1.105 1.00 0.00 C ATOM 1098 CH2 TRP A 75 10.261 0.326 1.910 1.00 0.00 C ATOM 0 H TRP A 75 5.170 -4.223 1.601 1.00 0.00 H new ATOM 0 HA TRP A 75 5.197 -2.976 -0.906 1.00 0.00 H new ATOM 0 HB2 TRP A 75 7.348 -4.411 0.706 1.00 0.00 H new ATOM 0 HB3 TRP A 75 7.703 -3.523 -0.762 1.00 0.00 H new ATOM 0 HD1 TRP A 75 5.136 -1.935 1.622 1.00 0.00 H new ATOM 0 HE1 TRP A 75 6.160 0.149 2.747 1.00 0.00 H new ATOM 0 HE3 TRP A 75 9.990 -2.530 0.080 1.00 0.00 H new ATOM 0 HZ2 TRP A 75 8.689 1.338 2.942 1.00 0.00 H new ATOM 0 HZ3 TRP A 75 11.659 -0.865 0.795 1.00 0.00 H new ATOM 0 HH2 TRP A 75 11.013 1.041 2.211 1.00 0.00 H new ATOM 1109 N LYS A 76 5.174 -6.170 -1.131 1.00 0.00 N ATOM 1110 CA LYS A 76 5.137 -7.331 -2.029 1.00 0.00 C ATOM 1111 C LYS A 76 3.896 -7.283 -2.929 1.00 0.00 C ATOM 1112 O LYS A 76 3.971 -7.589 -4.122 1.00 0.00 O ATOM 1113 CB LYS A 76 5.134 -8.630 -1.208 1.00 0.00 C ATOM 1114 CG LYS A 76 6.453 -8.931 -0.497 1.00 0.00 C ATOM 1115 CD LYS A 76 6.560 -8.214 0.852 1.00 0.00 C ATOM 1116 CE LYS A 76 6.212 -9.128 2.022 1.00 0.00 C ATOM 1117 NZ LYS A 76 7.424 -9.770 2.606 1.00 0.00 N1+ ATOM 0 H LYS A 76 4.794 -6.356 -0.203 1.00 0.00 H new ATOM 0 HA LYS A 76 6.025 -7.305 -2.661 1.00 0.00 H new ATOM 0 HB2 LYS A 76 4.339 -8.573 -0.464 1.00 0.00 H new ATOM 0 HB3 LYS A 76 4.893 -9.463 -1.869 1.00 0.00 H new ATOM 0 HG2 LYS A 76 6.544 -10.006 -0.343 1.00 0.00 H new ATOM 0 HG3 LYS A 76 7.284 -8.629 -1.134 1.00 0.00 H new ATOM 0 HD2 LYS A 76 7.574 -7.834 0.980 1.00 0.00 H new ATOM 0 HD3 LYS A 76 5.893 -7.352 0.857 1.00 0.00 H new ATOM 0 HE2 LYS A 76 5.699 -8.552 2.792 1.00 0.00 H new ATOM 0 HE3 LYS A 76 5.519 -9.899 1.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 7.145 -10.383 3.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 7.900 -10.340 1.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 8.075 -9.035 2.950 1.00 0.00 H new ATOM 1131 N ASP A 77 2.761 -6.894 -2.330 1.00 0.00 N ATOM 1132 CA ASP A 77 1.479 -6.780 -3.041 1.00 0.00 C ATOM 1133 C ASP A 77 1.323 -5.414 -3.730 1.00 0.00 C ATOM 1134 O ASP A 77 0.274 -5.123 -4.318 1.00 0.00 O ATOM 1135 CB ASP A 77 0.323 -6.993 -2.059 1.00 0.00 C ATOM 1136 CG ASP A 77 -0.208 -8.413 -2.086 1.00 0.00 C ATOM 1137 OD1 ASP A 77 0.500 -9.320 -1.601 1.00 0.00 O1- ATOM 1138 OD2 ASP A 77 -1.331 -8.617 -2.594 1.00 0.00 O ATOM 0 H ASP A 77 2.706 -6.650 -1.341 1.00 0.00 H new ATOM 0 HA ASP A 77 1.461 -7.548 -3.814 1.00 0.00 H new ATOM 0 HB2 ASP A 77 0.659 -6.753 -1.050 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -0.485 -6.302 -2.299 1.00 0.00 H new ATOM 1143 N ILE A 78 2.377 -4.591 -3.669 1.00 0.00 N ATOM 1144 CA ILE A 78 2.352 -3.255 -4.264 1.00 0.00 C ATOM 1145 C ILE A 78 3.154 -3.203 -5.570 1.00 0.00 C ATOM 1146 O ILE A 78 4.236 -3.788 -5.676 1.00 0.00 O ATOM 1147 CB ILE A 78 2.866 -2.180 -3.256 1.00 0.00 C ATOM 1148 CG1 ILE A 78 1.889 -2.083 -2.071 1.00 0.00 C ATOM 1149 CG2 ILE A 78 3.026 -0.810 -3.928 1.00 0.00 C ATOM 1150 CD1 ILE A 78 2.478 -1.477 -0.818 1.00 0.00 C ATOM 0 H ILE A 78 3.257 -4.830 -3.212 1.00 0.00 H new ATOM 0 HA ILE A 78 1.313 -3.027 -4.504 1.00 0.00 H new ATOM 0 HB ILE A 78 3.849 -2.485 -2.897 1.00 0.00 H new ATOM 0 HG12 ILE A 78 1.027 -1.489 -2.375 1.00 0.00 H new ATOM 0 HG13 ILE A 78 1.521 -3.082 -1.837 1.00 0.00 H new ATOM 0 HG21 ILE A 78 3.385 -0.086 -3.197 1.00 0.00 H new ATOM 0 HG22 ILE A 78 3.743 -0.887 -4.745 1.00 0.00 H new ATOM 0 HG23 ILE A 78 2.063 -0.482 -4.320 1.00 0.00 H new ATOM 0 HD11 ILE A 78 1.719 -1.448 -0.036 1.00 0.00 H new ATOM 0 HD12 ILE A 78 3.321 -2.081 -0.483 1.00 0.00 H new ATOM 0 HD13 ILE A 78 2.819 -0.464 -1.030 1.00 0.00 H new ATOM 1162 N SER A 79 2.590 -2.489 -6.550 1.00 0.00 N ATOM 1163 CA SER A 79 3.209 -2.296 -7.860 1.00 0.00 C ATOM 1164 C SER A 79 3.181 -0.801 -8.224 1.00 0.00 C ATOM 1165 O SER A 79 2.110 -0.268 -8.525 1.00 0.00 O ATOM 1166 CB SER A 79 2.476 -3.122 -8.929 1.00 0.00 C ATOM 1167 OG SER A 79 3.387 -3.898 -9.687 1.00 0.00 O ATOM 0 H SER A 79 1.686 -2.027 -6.453 1.00 0.00 H new ATOM 0 HA SER A 79 4.244 -2.636 -7.820 1.00 0.00 H new ATOM 0 HB2 SER A 79 1.747 -3.776 -8.451 1.00 0.00 H new ATOM 0 HB3 SER A 79 1.922 -2.456 -9.591 1.00 0.00 H new ATOM 0 HG SER A 79 2.896 -4.415 -10.359 1.00 0.00 H new ATOM 1173 N PRO A 80 4.344 -0.074 -8.184 1.00 0.00 N ATOM 1174 CA PRO A 80 4.389 1.369 -8.519 1.00 0.00 C ATOM 1175 C PRO A 80 3.784 1.690 -9.891 1.00 0.00 C ATOM 1176 O PRO A 80 4.214 1.152 -10.917 1.00 0.00 O ATOM 1177 CB PRO A 80 5.885 1.698 -8.493 1.00 0.00 C ATOM 1178 CG PRO A 80 6.468 0.693 -7.565 1.00 0.00 C ATOM 1179 CD PRO A 80 5.688 -0.571 -7.794 1.00 0.00 C ATOM 0 HA PRO A 80 3.797 1.959 -7.819 1.00 0.00 H new ATOM 0 HB2 PRO A 80 6.326 1.624 -9.487 1.00 0.00 H new ATOM 0 HB3 PRO A 80 6.062 2.714 -8.141 1.00 0.00 H new ATOM 0 HG2 PRO A 80 7.528 0.541 -7.768 1.00 0.00 H new ATOM 0 HG3 PRO A 80 6.385 1.022 -6.529 1.00 0.00 H new ATOM 0 HD2 PRO A 80 6.134 -1.183 -8.578 1.00 0.00 H new ATOM 0 HD3 PRO A 80 5.645 -1.186 -6.895 1.00 0.00 H new ATOM 1187 N ALA A 81 2.773 2.570 -9.881 1.00 0.00 N ATOM 1188 CA ALA A 81 2.064 2.986 -11.097 1.00 0.00 C ATOM 1189 C ALA A 81 2.929 3.878 -11.989 1.00 0.00 C ATOM 1190 O ALA A 81 3.517 4.857 -11.519 1.00 0.00 O ATOM 1191 CB ALA A 81 0.779 3.709 -10.721 1.00 0.00 C ATOM 0 H ALA A 81 2.425 3.012 -9.030 1.00 0.00 H new ATOM 0 HA ALA A 81 1.827 2.088 -11.668 1.00 0.00 H new ATOM 0 HB1 ALA A 81 0.256 4.016 -11.627 1.00 0.00 H new ATOM 0 HB2 ALA A 81 0.141 3.041 -10.143 1.00 0.00 H new ATOM 0 HB3 ALA A 81 1.018 4.589 -10.124 1.00 0.00 H new