USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 309 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 43 GLN :FLIP amide:sc= -1.53 F(o=-5.1,f=-4.6) USER MOD Set 1.2: A 61 CYS SG : rot 130:sc= -3.5 USER MOD Set 1.3: A 64 CYS SG : rot -159:sc= 0.311 USER MOD Set 1.4: A 69 HIS :FLIP no HE2:sc= 1.3 F(o=-12!,f=-4.6) USER MOD Set 1.5: A 73 CYS SG : rot -79:sc= -1.14! USER MOD Set 2.1: A 28 CYS SG : rot -172:sc= -2.8 USER MOD Set 2.2: A 33 CYS SG : rot 166:sc= 0.287 USER MOD Set 2.3: A 48 CYS SG : rot 43:sc= -0.254 USER MOD Set 2.4: A 56 CYS SG : rot -53:sc= -0.598 USER MOD Single : A 23 MET CE :methyl -150:sc= -4.35! (180deg=-5.31!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 TYR OH : rot -11:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 341 N MET A 23 -30.242 48.780 -28.108 1.00 50.23 N ATOM 342 CA MET A 23 -30.974 50.006 -28.405 1.00 23.23 C ATOM 343 C MET A 23 -30.043 51.214 -28.378 1.00 10.13 C ATOM 344 O MET A 23 -29.111 51.273 -27.577 1.00 22.12 O ATOM 345 CB MET A 23 -32.113 50.202 -27.404 1.00 52.01 C ATOM 346 CG MET A 23 -33.493 50.188 -28.043 1.00 34.24 C ATOM 347 SD MET A 23 -33.650 51.386 -29.380 1.00 43.23 S ATOM 348 CE MET A 23 -33.293 52.912 -28.514 1.00 73.32 C ATOM 0 HA MET A 23 -31.394 49.915 -29.407 1.00 23.23 H new ATOM 0 HB2 MET A 23 -32.063 49.416 -26.650 1.00 52.01 H new ATOM 0 HB3 MET A 23 -31.971 51.150 -26.886 1.00 52.01 H new ATOM 0 HG2 MET A 23 -33.701 49.190 -28.428 1.00 34.24 H new ATOM 0 HG3 MET A 23 -34.244 50.398 -27.282 1.00 34.24 H new ATOM 0 HE1 MET A 23 -33.833 53.733 -28.986 1.00 73.32 H new ATOM 0 HE2 MET A 23 -33.606 52.822 -27.474 1.00 73.32 H new ATOM 0 HE3 MET A 23 -32.222 53.111 -28.555 1.00 73.32 H new ATOM 358 N GLY A 24 -30.303 52.177 -29.257 1.00 52.20 N ATOM 359 CA GLY A 24 -29.479 53.370 -29.317 1.00 31.15 C ATOM 360 C GLY A 24 -30.289 54.622 -29.590 1.00 21.20 C ATOM 361 O GLY A 24 -30.946 55.152 -28.695 1.00 52.04 O ATOM 0 H GLY A 24 -31.070 52.152 -29.929 1.00 52.20 H new ATOM 0 HA2 GLY A 24 -28.944 53.486 -28.375 1.00 31.15 H new ATOM 0 HA3 GLY A 24 -28.728 53.250 -30.098 1.00 31.15 H new ATOM 365 N GLY A 25 -30.241 55.096 -30.832 1.00 33.22 N ATOM 366 CA GLY A 25 -30.980 56.290 -31.198 1.00 71.22 C ATOM 367 C GLY A 25 -32.346 56.351 -30.543 1.00 54.21 C ATOM 368 O GLY A 25 -33.188 55.482 -30.767 1.00 72.51 O ATOM 0 H GLY A 25 -29.704 54.675 -31.590 1.00 33.22 H new ATOM 0 HA2 GLY A 25 -30.405 57.171 -30.914 1.00 71.22 H new ATOM 0 HA3 GLY A 25 -31.098 56.323 -32.281 1.00 71.22 H new ATOM 372 N VAL A 26 -32.566 57.380 -29.733 1.00 14.11 N ATOM 373 CA VAL A 26 -33.840 57.551 -29.042 1.00 0.12 C ATOM 374 C VAL A 26 -34.104 59.020 -28.730 1.00 42.23 C ATOM 375 O VAL A 26 -33.174 59.792 -28.493 1.00 45.30 O ATOM 376 CB VAL A 26 -33.880 56.745 -27.731 1.00 24.31 C ATOM 377 CG1 VAL A 26 -32.608 56.966 -26.928 1.00 64.20 C ATOM 378 CG2 VAL A 26 -35.109 57.118 -26.914 1.00 50.01 C ATOM 0 H VAL A 26 -31.879 58.109 -29.538 1.00 14.11 H new ATOM 0 HA VAL A 26 -34.615 57.180 -29.712 1.00 0.12 H new ATOM 0 HB VAL A 26 -33.944 55.685 -27.978 1.00 24.31 H new ATOM 0 HG11 VAL A 26 -32.655 56.388 -26.005 1.00 64.20 H new ATOM 0 HG12 VAL A 26 -31.747 56.644 -27.514 1.00 64.20 H new ATOM 0 HG13 VAL A 26 -32.508 58.025 -26.688 1.00 64.20 H new ATOM 0 HG21 VAL A 26 -35.122 56.539 -25.991 1.00 50.01 H new ATOM 0 HG22 VAL A 26 -35.078 58.181 -26.675 1.00 50.01 H new ATOM 0 HG23 VAL A 26 -36.008 56.901 -27.490 1.00 50.01 H new ATOM 388 N LEU A 27 -35.377 59.400 -28.734 1.00 61.44 N ATOM 389 CA LEU A 27 -35.764 60.778 -28.451 1.00 43.13 C ATOM 390 C LEU A 27 -36.396 60.892 -27.068 1.00 74.13 C ATOM 391 O LEU A 27 -36.824 59.880 -26.515 1.00 21.32 O ATOM 392 CB LEU A 27 -36.741 61.282 -29.513 1.00 62.25 C ATOM 393 CG LEU A 27 -36.267 62.470 -30.351 1.00 62.22 C ATOM 394 CD1 LEU A 27 -36.136 62.074 -31.814 1.00 41.32 C ATOM 395 CD2 LEU A 27 -37.223 63.645 -30.200 1.00 31.05 C ATOM 0 H LEU A 27 -36.158 58.774 -28.930 1.00 61.44 H new ATOM 0 HA LEU A 27 -34.865 61.394 -28.472 1.00 43.13 H new ATOM 0 HB2 LEU A 27 -36.972 60.457 -30.187 1.00 62.25 H new ATOM 0 HB3 LEU A 27 -37.672 61.560 -29.019 1.00 62.25 H new ATOM 0 HG LEU A 27 -35.285 62.776 -29.989 1.00 62.22 H new ATOM 0 HD11 LEU A 27 -35.798 62.932 -32.394 1.00 41.32 H new ATOM 0 HD12 LEU A 27 -35.412 61.264 -31.908 1.00 41.32 H new ATOM 0 HD13 LEU A 27 -37.104 61.741 -32.189 1.00 41.32 H new ATOM 0 HD21 LEU A 27 -36.870 64.481 -30.803 1.00 31.05 H new ATOM 0 HD22 LEU A 27 -38.217 63.350 -30.535 1.00 31.05 H new ATOM 0 HD23 LEU A 27 -37.267 63.946 -29.153 1.00 31.05 H new ATOM 407 N CYS A 28 -36.445 62.108 -26.545 1.00 11.52 N ATOM 408 CA CYS A 28 -37.028 62.338 -25.234 1.00 32.35 C ATOM 409 C CYS A 28 -38.524 62.599 -25.412 1.00 24.11 C ATOM 410 O CYS A 28 -38.962 63.521 -26.102 1.00 34.02 O ATOM 411 CB CYS A 28 -36.330 63.485 -24.498 1.00 33.21 C ATOM 412 SG CYS A 28 -36.832 63.495 -22.739 1.00 12.12 S ATOM 0 H CYS A 28 -36.090 62.946 -27.006 1.00 11.52 H new ATOM 0 HA CYS A 28 -36.887 61.455 -24.610 1.00 32.35 H new ATOM 0 HB2 CYS A 28 -35.249 63.373 -24.576 1.00 33.21 H new ATOM 0 HB3 CYS A 28 -36.587 64.437 -24.964 1.00 33.21 H new ATOM 0 HG CYS A 28 -36.373 64.566 -22.163 1.00 12.12 H new ATOM 417 N PRO A 29 -39.330 61.748 -24.761 1.00 14.43 N ATOM 418 CA PRO A 29 -40.792 61.845 -24.813 1.00 21.31 C ATOM 419 C PRO A 29 -41.319 63.067 -24.070 1.00 55.35 C ATOM 420 O PRO A 29 -42.473 63.459 -24.243 1.00 50.54 O ATOM 421 CB PRO A 29 -41.256 60.558 -24.125 1.00 52.53 C ATOM 422 CG PRO A 29 -40.133 60.184 -23.223 1.00 24.04 C ATOM 423 CD PRO A 29 -38.876 60.627 -23.920 1.00 25.21 C ATOM 0 HA PRO A 29 -41.158 61.955 -25.834 1.00 21.31 H new ATOM 0 HB2 PRO A 29 -42.177 60.719 -23.565 1.00 52.53 H new ATOM 0 HB3 PRO A 29 -41.458 59.771 -24.852 1.00 52.53 H new ATOM 0 HG2 PRO A 29 -40.233 60.671 -22.253 1.00 24.04 H new ATOM 0 HG3 PRO A 29 -40.120 59.109 -23.041 1.00 24.04 H new ATOM 0 HD2 PRO A 29 -38.112 60.942 -23.209 1.00 25.21 H new ATOM 0 HD3 PRO A 29 -38.444 59.825 -24.518 1.00 25.21 H new ATOM 431 N ARG A 30 -40.468 63.664 -23.243 1.00 52.42 N ATOM 432 CA ARG A 30 -40.850 64.843 -22.475 1.00 33.35 C ATOM 433 C ARG A 30 -41.426 65.923 -23.385 1.00 14.22 C ATOM 434 O ARG A 30 -41.200 65.936 -24.594 1.00 31.15 O ATOM 435 CB ARG A 30 -39.644 65.392 -21.711 1.00 43.43 C ATOM 436 CG ARG A 30 -39.462 64.778 -20.334 1.00 24.44 C ATOM 437 CD ARG A 30 -39.178 63.287 -20.422 1.00 32.43 C ATOM 438 NE ARG A 30 -39.662 62.567 -19.248 1.00 33.31 N ATOM 439 CZ ARG A 30 -40.912 62.140 -19.109 1.00 55.45 C ATOM 440 NH1 ARG A 30 -41.801 62.362 -20.069 1.00 24.31 N ATOM 441 NH2 ARG A 30 -41.277 61.492 -18.011 1.00 2.42 N ATOM 0 H ARG A 30 -39.510 63.351 -23.087 1.00 52.42 H new ATOM 0 HA ARG A 30 -41.619 64.548 -21.762 1.00 33.35 H new ATOM 0 HB2 ARG A 30 -38.743 65.218 -22.299 1.00 43.43 H new ATOM 0 HB3 ARG A 30 -39.752 66.472 -21.606 1.00 43.43 H new ATOM 0 HG2 ARG A 30 -38.641 65.276 -19.818 1.00 24.44 H new ATOM 0 HG3 ARG A 30 -40.360 64.944 -19.739 1.00 24.44 H new ATOM 0 HD2 ARG A 30 -39.650 62.880 -21.316 1.00 32.43 H new ATOM 0 HD3 ARG A 30 -38.105 63.128 -20.528 1.00 32.43 H new ATOM 0 HE ARG A 30 -39.003 62.381 -18.492 1.00 33.31 H new ATOM 0 HH11 ARG A 30 -41.525 62.861 -20.915 1.00 24.31 H new ATOM 0 HH12 ARG A 30 -42.761 62.034 -19.961 1.00 24.31 H new ATOM 0 HH21 ARG A 30 -40.597 61.320 -17.270 1.00 2.42 H new ATOM 0 HH22 ARG A 30 -42.238 61.165 -17.907 1.00 2.42 H new ATOM 455 N PRO A 31 -42.190 66.852 -22.791 1.00 14.30 N ATOM 456 CA PRO A 31 -42.814 67.954 -23.528 1.00 41.55 C ATOM 457 C PRO A 31 -41.792 68.971 -24.025 1.00 1.40 C ATOM 458 O PRO A 31 -40.841 69.305 -23.320 1.00 62.40 O ATOM 459 CB PRO A 31 -43.744 68.592 -22.494 1.00 14.30 C ATOM 460 CG PRO A 31 -43.137 68.252 -21.177 1.00 31.34 C ATOM 461 CD PRO A 31 -42.502 66.899 -21.351 1.00 21.22 C ATOM 0 HA PRO A 31 -43.327 67.605 -24.424 1.00 41.55 H new ATOM 0 HB2 PRO A 31 -43.809 69.671 -22.633 1.00 14.30 H new ATOM 0 HB3 PRO A 31 -44.757 68.198 -22.576 1.00 14.30 H new ATOM 0 HG2 PRO A 31 -42.396 68.996 -20.885 1.00 31.34 H new ATOM 0 HG3 PRO A 31 -43.893 68.230 -20.393 1.00 31.34 H new ATOM 0 HD2 PRO A 31 -41.604 66.795 -20.742 1.00 21.22 H new ATOM 0 HD3 PRO A 31 -43.180 66.096 -21.060 1.00 21.22 H new ATOM 469 N GLY A 32 -41.996 69.461 -25.245 1.00 30.03 N ATOM 470 CA GLY A 32 -41.084 70.435 -25.815 1.00 60.24 C ATOM 471 C GLY A 32 -39.630 70.068 -25.592 1.00 51.35 C ATOM 472 O GLY A 32 -38.794 70.966 -25.494 1.00 32.31 O ATOM 0 H GLY A 32 -42.776 69.200 -25.848 1.00 30.03 H new ATOM 0 HA2 GLY A 32 -41.273 70.523 -26.885 1.00 60.24 H new ATOM 0 HA3 GLY A 32 -41.280 71.413 -25.375 1.00 60.24 H new ATOM 476 N CYS A 33 -39.354 68.774 -25.516 1.00 55.11 N ATOM 477 CA CYS A 33 -37.996 68.311 -25.301 1.00 2.34 C ATOM 478 C CYS A 33 -37.582 67.459 -26.504 1.00 74.33 C ATOM 479 O CYS A 33 -37.963 66.296 -26.641 1.00 4.12 O ATOM 480 CB CYS A 33 -37.859 67.543 -23.985 1.00 74.02 C ATOM 481 SG CYS A 33 -36.108 67.101 -23.695 1.00 2.35 S ATOM 0 H CYS A 33 -40.049 68.032 -25.600 1.00 55.11 H new ATOM 0 HA CYS A 33 -37.328 69.168 -25.216 1.00 2.34 H new ATOM 0 HB2 CYS A 33 -38.230 68.151 -23.160 1.00 74.02 H new ATOM 0 HB3 CYS A 33 -38.470 66.641 -24.016 1.00 74.02 H new ATOM 0 HG CYS A 33 -35.954 66.724 -22.460 1.00 2.35 H new ATOM 486 N GLY A 34 -36.790 68.069 -27.379 1.00 1.43 N ATOM 487 CA GLY A 34 -36.325 67.376 -28.566 1.00 3.15 C ATOM 488 C GLY A 34 -34.891 66.902 -28.436 1.00 23.22 C ATOM 489 O GLY A 34 -34.080 67.096 -29.341 1.00 60.23 O ATOM 0 H GLY A 34 -36.462 69.030 -27.288 1.00 1.43 H new ATOM 0 HA2 GLY A 34 -36.971 66.520 -28.760 1.00 3.15 H new ATOM 0 HA3 GLY A 34 -36.408 68.040 -29.427 1.00 3.15 H new ATOM 493 N ALA A 35 -34.576 66.279 -27.305 1.00 10.30 N ATOM 494 CA ALA A 35 -33.230 65.776 -27.058 1.00 62.30 C ATOM 495 C ALA A 35 -32.676 65.065 -28.289 1.00 31.40 C ATOM 496 O ALA A 35 -31.661 65.475 -28.850 1.00 31.22 O ATOM 497 CB ALA A 35 -33.229 64.838 -25.860 1.00 4.44 C ATOM 0 H ALA A 35 -35.235 66.110 -26.545 1.00 10.30 H new ATOM 0 HA ALA A 35 -32.585 66.627 -26.840 1.00 62.30 H new ATOM 0 HB1 ALA A 35 -32.218 64.470 -25.687 1.00 4.44 H new ATOM 0 HB2 ALA A 35 -33.576 65.375 -24.977 1.00 4.44 H new ATOM 0 HB3 ALA A 35 -33.893 63.996 -26.057 1.00 4.44 H new ATOM 503 N GLY A 36 -33.350 63.997 -28.703 1.00 70.04 N ATOM 504 CA GLY A 36 -32.910 63.245 -29.865 1.00 14.33 C ATOM 505 C GLY A 36 -31.402 63.109 -29.928 1.00 31.23 C ATOM 506 O GLY A 36 -30.730 63.874 -30.622 1.00 64.54 O ATOM 0 H GLY A 36 -34.193 63.638 -28.255 1.00 70.04 H new ATOM 0 HA2 GLY A 36 -33.361 62.253 -29.844 1.00 14.33 H new ATOM 0 HA3 GLY A 36 -33.266 63.738 -30.770 1.00 14.33 H new ATOM 510 N LEU A 37 -30.866 62.133 -29.203 1.00 13.33 N ATOM 511 CA LEU A 37 -29.426 61.900 -29.178 1.00 15.42 C ATOM 512 C LEU A 37 -29.117 60.435 -28.888 1.00 41.25 C ATOM 513 O LEU A 37 -30.014 59.649 -28.583 1.00 62.43 O ATOM 514 CB LEU A 37 -28.763 62.791 -28.125 1.00 65.25 C ATOM 515 CG LEU A 37 -29.539 62.980 -26.822 1.00 35.21 C ATOM 516 CD1 LEU A 37 -29.456 61.725 -25.964 1.00 50.53 C ATOM 517 CD2 LEU A 37 -29.011 64.185 -26.057 1.00 44.12 C ATOM 0 H LEU A 37 -31.407 61.490 -28.625 1.00 13.33 H new ATOM 0 HA LEU A 37 -29.025 62.150 -30.160 1.00 15.42 H new ATOM 0 HB2 LEU A 37 -27.786 62.371 -27.885 1.00 65.25 H new ATOM 0 HB3 LEU A 37 -28.588 63.772 -28.566 1.00 65.25 H new ATOM 0 HG LEU A 37 -30.586 63.160 -27.068 1.00 35.21 H new ATOM 0 HD11 LEU A 37 -30.014 61.878 -25.040 1.00 50.53 H new ATOM 0 HD12 LEU A 37 -29.881 60.883 -26.510 1.00 50.53 H new ATOM 0 HD13 LEU A 37 -28.413 61.515 -25.727 1.00 50.53 H new ATOM 0 HD21 LEU A 37 -29.575 64.304 -25.132 1.00 44.12 H new ATOM 0 HD22 LEU A 37 -27.957 64.034 -25.822 1.00 44.12 H new ATOM 0 HD23 LEU A 37 -29.122 65.081 -26.668 1.00 44.12 H new ATOM 529 N LEU A 38 -27.842 60.074 -28.986 1.00 71.30 N ATOM 530 CA LEU A 38 -27.414 58.704 -28.732 1.00 24.45 C ATOM 531 C LEU A 38 -27.176 58.473 -27.243 1.00 1.13 C ATOM 532 O LEU A 38 -26.365 59.148 -26.607 1.00 62.32 O ATOM 533 CB LEU A 38 -26.137 58.394 -29.517 1.00 30.01 C ATOM 534 CG LEU A 38 -26.335 57.897 -30.949 1.00 65.50 C ATOM 535 CD1 LEU A 38 -27.012 56.535 -30.953 1.00 13.31 C ATOM 536 CD2 LEU A 38 -27.145 58.901 -31.756 1.00 74.33 C ATOM 0 H LEU A 38 -27.087 60.711 -29.240 1.00 71.30 H new ATOM 0 HA LEU A 38 -28.209 58.035 -29.062 1.00 24.45 H new ATOM 0 HB2 LEU A 38 -25.525 59.296 -29.548 1.00 30.01 H new ATOM 0 HB3 LEU A 38 -25.570 57.642 -28.968 1.00 30.01 H new ATOM 0 HG LEU A 38 -25.355 57.794 -31.416 1.00 65.50 H new ATOM 0 HD11 LEU A 38 -27.145 56.198 -31.981 1.00 13.31 H new ATOM 0 HD12 LEU A 38 -26.392 55.819 -30.413 1.00 13.31 H new ATOM 0 HD13 LEU A 38 -27.985 56.611 -30.468 1.00 13.31 H new ATOM 0 HD21 LEU A 38 -27.276 58.530 -32.773 1.00 74.33 H new ATOM 0 HD22 LEU A 38 -28.121 59.038 -31.291 1.00 74.33 H new ATOM 0 HD23 LEU A 38 -26.619 59.855 -31.783 1.00 74.33 H new ATOM 548 N PRO A 39 -27.897 57.498 -26.672 1.00 73.45 N ATOM 549 CA PRO A 39 -27.781 57.155 -25.251 1.00 23.32 C ATOM 550 C PRO A 39 -26.447 56.493 -24.922 1.00 45.54 C ATOM 551 O PRO A 39 -25.867 55.798 -25.755 1.00 10.10 O ATOM 552 CB PRO A 39 -28.933 56.171 -25.029 1.00 33.22 C ATOM 553 CG PRO A 39 -29.186 55.573 -26.369 1.00 22.12 C ATOM 554 CD PRO A 39 -28.882 56.654 -27.369 1.00 71.41 C ATOM 0 HA PRO A 39 -27.826 58.038 -24.614 1.00 23.32 H new ATOM 0 HB2 PRO A 39 -28.666 55.407 -24.299 1.00 33.22 H new ATOM 0 HB3 PRO A 39 -29.819 56.679 -24.649 1.00 33.22 H new ATOM 0 HG2 PRO A 39 -28.553 54.701 -26.533 1.00 22.12 H new ATOM 0 HG3 PRO A 39 -30.220 55.238 -26.458 1.00 22.12 H new ATOM 0 HD2 PRO A 39 -28.476 56.243 -28.294 1.00 71.41 H new ATOM 0 HD3 PRO A 39 -29.776 57.217 -27.636 1.00 71.41 H new ATOM 562 N GLU A 40 -25.966 56.716 -23.703 1.00 53.11 N ATOM 563 CA GLU A 40 -24.699 56.143 -23.266 1.00 11.51 C ATOM 564 C GLU A 40 -24.698 54.627 -23.442 1.00 52.43 C ATOM 565 O GLU A 40 -25.737 54.002 -23.666 1.00 25.12 O ATOM 566 CB GLU A 40 -24.433 56.497 -21.801 1.00 25.41 C ATOM 567 CG GLU A 40 -23.435 57.630 -21.620 1.00 63.23 C ATOM 568 CD GLU A 40 -23.216 57.987 -20.164 1.00 74.32 C ATOM 569 OE1 GLU A 40 -23.193 57.062 -19.323 1.00 52.42 O ATOM 570 OE2 GLU A 40 -23.066 59.190 -19.862 1.00 71.13 O ATOM 0 H GLU A 40 -26.434 57.289 -23.001 1.00 53.11 H new ATOM 0 HA GLU A 40 -23.906 56.564 -23.885 1.00 11.51 H new ATOM 0 HB2 GLU A 40 -25.374 56.774 -21.326 1.00 25.41 H new ATOM 0 HB3 GLU A 40 -24.063 55.612 -21.283 1.00 25.41 H new ATOM 0 HG2 GLU A 40 -22.483 57.345 -22.068 1.00 63.23 H new ATOM 0 HG3 GLU A 40 -23.789 58.510 -22.157 1.00 63.23 H new ATOM 577 N PRO A 41 -23.506 54.019 -23.340 1.00 51.51 N ATOM 578 CA PRO A 41 -23.342 52.571 -23.484 1.00 22.10 C ATOM 579 C PRO A 41 -23.945 51.798 -22.316 1.00 4.22 C ATOM 580 O PRO A 41 -23.856 50.572 -22.258 1.00 0.53 O ATOM 581 CB PRO A 41 -21.822 52.388 -23.518 1.00 2.44 C ATOM 582 CG PRO A 41 -21.282 53.569 -22.788 1.00 13.01 C ATOM 583 CD PRO A 41 -22.228 54.702 -23.074 1.00 74.43 C ATOM 0 HA PRO A 41 -23.852 52.190 -24.369 1.00 22.10 H new ATOM 0 HB2 PRO A 41 -21.525 51.456 -23.038 1.00 2.44 H new ATOM 0 HB3 PRO A 41 -21.450 52.352 -24.542 1.00 2.44 H new ATOM 0 HG2 PRO A 41 -21.222 53.372 -21.718 1.00 13.01 H new ATOM 0 HG3 PRO A 41 -20.273 53.808 -23.125 1.00 13.01 H new ATOM 0 HD2 PRO A 41 -22.305 55.385 -22.228 1.00 74.43 H new ATOM 0 HD3 PRO A 41 -21.902 55.292 -23.930 1.00 74.43 H new ATOM 591 N ASP A 42 -24.559 52.525 -21.388 1.00 31.22 N ATOM 592 CA ASP A 42 -25.178 51.906 -20.221 1.00 1.20 C ATOM 593 C ASP A 42 -26.437 52.664 -19.809 1.00 2.42 C ATOM 594 O ASP A 42 -26.421 53.888 -19.684 1.00 72.14 O ATOM 595 CB ASP A 42 -24.190 51.864 -19.055 1.00 61.11 C ATOM 596 CG ASP A 42 -23.884 50.449 -18.606 1.00 61.45 C ATOM 597 OD1 ASP A 42 -23.384 49.659 -19.435 1.00 73.43 O ATOM 598 OD2 ASP A 42 -24.147 50.128 -17.428 1.00 4.54 O ATOM 0 H ASP A 42 -24.641 53.541 -21.421 1.00 31.22 H new ATOM 0 HA ASP A 42 -25.458 50.887 -20.486 1.00 1.20 H new ATOM 0 HB2 ASP A 42 -23.264 52.357 -19.350 1.00 61.11 H new ATOM 0 HB3 ASP A 42 -24.598 52.428 -18.216 1.00 61.11 H new ATOM 603 N GLN A 43 -27.523 51.928 -19.602 1.00 42.12 N ATOM 604 CA GLN A 43 -28.790 52.532 -19.207 1.00 53.12 C ATOM 605 C GLN A 43 -28.761 52.946 -17.739 1.00 43.50 C ATOM 606 O GLN A 43 -29.547 53.790 -17.307 1.00 75.35 O ATOM 607 CB GLN A 43 -29.943 51.555 -19.450 1.00 51.42 C ATOM 608 CG GLN A 43 -29.715 50.182 -18.837 1.00 2.11 C ATOM 609 CD GLN A 43 -30.663 49.890 -17.690 1.00 2.02 C ATOM 610 OE1 GLN A 43 -31.596 48.972 -17.911 1.00 71.14 O flip ATOM 611 NE2 GLN A 43 -30.556 50.486 -16.616 1.00 2.44 N flip ATOM 0 H GLN A 43 -27.552 50.913 -19.701 1.00 42.12 H new ATOM 0 HA GLN A 43 -28.944 53.424 -19.815 1.00 53.12 H new ATOM 0 HB2 GLN A 43 -30.860 51.979 -19.041 1.00 51.42 H new ATOM 0 HB3 GLN A 43 -30.094 51.444 -20.524 1.00 51.42 H new ATOM 0 HG2 GLN A 43 -29.837 49.420 -19.607 1.00 2.11 H new ATOM 0 HG3 GLN A 43 -28.687 50.114 -18.480 1.00 2.11 H new ATOM 0 HE21 GLN A 43 -29.823 51.184 -16.491 1.00 2.44 H new ATOM 0 HE22 GLN A 43 -31.200 50.281 -15.852 1.00 2.44 H new ATOM 620 N ARG A 44 -27.850 52.350 -16.978 1.00 30.32 N ATOM 621 CA ARG A 44 -27.719 52.657 -15.559 1.00 4.03 C ATOM 622 C ARG A 44 -27.991 54.135 -15.296 1.00 71.32 C ATOM 623 O ARG A 44 -28.650 54.491 -14.319 1.00 52.22 O ATOM 624 CB ARG A 44 -26.318 52.290 -15.063 1.00 34.10 C ATOM 625 CG ARG A 44 -25.227 53.212 -15.583 1.00 62.12 C ATOM 626 CD ARG A 44 -23.879 52.509 -15.622 1.00 4.42 C ATOM 627 NE ARG A 44 -22.957 53.039 -14.621 1.00 12.15 N ATOM 628 CZ ARG A 44 -22.200 54.115 -14.814 1.00 64.20 C ATOM 629 NH1 ARG A 44 -22.256 54.770 -15.965 1.00 1.10 N ATOM 630 NH2 ARG A 44 -21.386 54.535 -13.855 1.00 10.11 N ATOM 0 H ARG A 44 -27.191 51.651 -17.321 1.00 30.32 H new ATOM 0 HA ARG A 44 -28.456 52.066 -15.015 1.00 4.03 H new ATOM 0 HB2 ARG A 44 -26.311 52.311 -13.973 1.00 34.10 H new ATOM 0 HB3 ARG A 44 -26.092 51.267 -15.364 1.00 34.10 H new ATOM 0 HG2 ARG A 44 -25.487 53.559 -16.583 1.00 62.12 H new ATOM 0 HG3 ARG A 44 -25.161 54.095 -14.947 1.00 62.12 H new ATOM 0 HD2 ARG A 44 -24.022 51.441 -15.454 1.00 4.42 H new ATOM 0 HD3 ARG A 44 -23.441 52.620 -16.614 1.00 4.42 H new ATOM 0 HE ARG A 44 -22.890 52.557 -13.724 1.00 12.15 H new ATOM 0 HH11 ARG A 44 -22.881 54.449 -16.705 1.00 1.10 H new ATOM 0 HH12 ARG A 44 -21.674 55.595 -16.111 1.00 1.10 H new ATOM 0 HH21 ARG A 44 -21.340 54.033 -12.969 1.00 10.11 H new ATOM 0 HH22 ARG A 44 -20.806 55.360 -14.004 1.00 10.11 H new ATOM 644 N LYS A 45 -27.481 54.992 -16.174 1.00 33.04 N ATOM 645 CA LYS A 45 -27.670 56.431 -16.038 1.00 32.04 C ATOM 646 C LYS A 45 -27.516 57.130 -17.384 1.00 52.20 C ATOM 647 O LYS A 45 -26.403 57.342 -17.862 1.00 25.14 O ATOM 648 CB LYS A 45 -26.665 57.005 -15.036 1.00 53.01 C ATOM 649 CG LYS A 45 -27.299 57.474 -13.737 1.00 43.45 C ATOM 650 CD LYS A 45 -26.890 58.897 -13.399 1.00 34.01 C ATOM 651 CE LYS A 45 -28.005 59.887 -13.707 1.00 22.25 C ATOM 652 NZ LYS A 45 -28.507 60.554 -12.475 1.00 54.44 N ATOM 0 H LYS A 45 -26.933 54.714 -16.988 1.00 33.04 H new ATOM 0 HA LYS A 45 -28.681 56.606 -15.671 1.00 32.04 H new ATOM 0 HB2 LYS A 45 -25.915 56.246 -14.811 1.00 53.01 H new ATOM 0 HB3 LYS A 45 -26.142 57.842 -15.498 1.00 53.01 H new ATOM 0 HG2 LYS A 45 -28.384 57.416 -13.819 1.00 43.45 H new ATOM 0 HG3 LYS A 45 -27.005 56.808 -12.926 1.00 43.45 H new ATOM 0 HD2 LYS A 45 -26.628 58.960 -12.343 1.00 34.01 H new ATOM 0 HD3 LYS A 45 -25.998 59.164 -13.965 1.00 34.01 H new ATOM 0 HE2 LYS A 45 -27.640 60.640 -14.405 1.00 22.25 H new ATOM 0 HE3 LYS A 45 -28.827 59.367 -14.200 1.00 22.25 H new ATOM 0 HZ1 LYS A 45 -29.265 61.220 -12.725 1.00 54.44 H new ATOM 0 HZ2 LYS A 45 -28.879 59.837 -11.819 1.00 54.44 H new ATOM 0 HZ3 LYS A 45 -27.729 61.071 -12.018 1.00 54.44 H new ATOM 666 N VAL A 46 -28.643 57.487 -17.993 1.00 72.32 N ATOM 667 CA VAL A 46 -28.635 58.164 -19.283 1.00 23.34 C ATOM 668 C VAL A 46 -29.351 59.507 -19.204 1.00 2.24 C ATOM 669 O VAL A 46 -30.538 59.574 -18.888 1.00 12.24 O ATOM 670 CB VAL A 46 -29.300 57.303 -20.374 1.00 51.31 C ATOM 671 CG1 VAL A 46 -29.905 58.185 -21.455 1.00 3.20 C ATOM 672 CG2 VAL A 46 -28.296 56.328 -20.969 1.00 72.14 C ATOM 0 H VAL A 46 -29.574 57.318 -17.612 1.00 72.32 H new ATOM 0 HA VAL A 46 -27.590 58.328 -19.547 1.00 23.34 H new ATOM 0 HB VAL A 46 -30.104 56.726 -19.917 1.00 51.31 H new ATOM 0 HG11 VAL A 46 -30.370 57.559 -22.217 1.00 3.20 H new ATOM 0 HG12 VAL A 46 -30.657 58.838 -21.013 1.00 3.20 H new ATOM 0 HG13 VAL A 46 -29.122 58.790 -21.911 1.00 3.20 H new ATOM 0 HG21 VAL A 46 -28.783 55.728 -21.738 1.00 72.14 H new ATOM 0 HG22 VAL A 46 -27.469 56.883 -21.412 1.00 72.14 H new ATOM 0 HG23 VAL A 46 -27.916 55.673 -20.185 1.00 72.14 H new ATOM 682 N THR A 47 -28.619 60.580 -19.496 1.00 21.42 N ATOM 683 CA THR A 47 -29.183 61.923 -19.456 1.00 63.22 C ATOM 684 C THR A 47 -29.599 62.384 -20.848 1.00 42.35 C ATOM 685 O THR A 47 -28.789 62.321 -21.772 1.00 31.14 O ATOM 686 CB THR A 47 -28.182 62.936 -18.870 1.00 0.45 C ATOM 687 OG1 THR A 47 -27.359 62.298 -17.887 1.00 62.14 O ATOM 688 CG2 THR A 47 -28.909 64.115 -18.242 1.00 73.32 C ATOM 0 H THR A 47 -27.635 60.543 -19.762 1.00 21.42 H new ATOM 0 HA THR A 47 -30.061 61.879 -18.812 1.00 63.22 H new ATOM 0 HB THR A 47 -27.557 63.307 -19.682 1.00 0.45 H new ATOM 0 HG1 THR A 47 -26.724 62.948 -17.520 1.00 62.14 H new ATOM 0 HG21 THR A 47 -28.181 64.817 -17.835 1.00 73.32 H new ATOM 0 HG22 THR A 47 -29.512 64.616 -18.999 1.00 73.32 H new ATOM 0 HG23 THR A 47 -29.556 63.758 -17.441 1.00 73.32 H new ATOM 696 N CYS A 48 -30.839 62.835 -20.969 1.00 42.11 N ATOM 697 CA CYS A 48 -31.344 63.303 -22.249 1.00 31.15 C ATOM 698 C CYS A 48 -30.718 64.667 -22.542 1.00 42.34 C ATOM 699 O CYS A 48 -30.935 65.271 -23.593 1.00 43.14 O ATOM 700 CB CYS A 48 -32.873 63.361 -22.267 1.00 74.42 C ATOM 701 SG CYS A 48 -33.433 65.101 -22.333 1.00 30.51 S ATOM 0 H CYS A 48 -31.509 62.886 -20.202 1.00 42.11 H new ATOM 0 HA CYS A 48 -31.063 62.599 -23.033 1.00 31.15 H new ATOM 0 HB2 CYS A 48 -33.256 62.814 -23.129 1.00 74.42 H new ATOM 0 HB3 CYS A 48 -33.274 62.875 -21.378 1.00 74.42 H new ATOM 0 HG CYS A 48 -32.699 65.761 -23.179 1.00 30.51 H new ATOM 706 N GLU A 49 -29.932 65.143 -21.582 1.00 4.33 N ATOM 707 CA GLU A 49 -29.263 66.433 -21.713 1.00 52.32 C ATOM 708 C GLU A 49 -28.113 66.352 -22.713 1.00 23.32 C ATOM 709 O GLU A 49 -28.067 67.103 -23.685 1.00 43.12 O ATOM 710 CB GLU A 49 -28.739 66.900 -20.354 1.00 13.34 C ATOM 711 CG GLU A 49 -27.537 67.826 -20.450 1.00 2.22 C ATOM 712 CD GLU A 49 -27.639 69.015 -19.515 1.00 35.41 C ATOM 713 OE1 GLU A 49 -27.640 68.802 -18.283 1.00 45.22 O ATOM 714 OE2 GLU A 49 -27.720 70.157 -20.014 1.00 33.20 O ATOM 0 H GLU A 49 -29.743 64.656 -20.706 1.00 4.33 H new ATOM 0 HA GLU A 49 -29.991 67.155 -22.082 1.00 52.32 H new ATOM 0 HB2 GLU A 49 -29.540 67.413 -19.822 1.00 13.34 H new ATOM 0 HB3 GLU A 49 -28.468 66.028 -19.759 1.00 13.34 H new ATOM 0 HG2 GLU A 49 -26.632 67.265 -20.220 1.00 2.22 H new ATOM 0 HG3 GLU A 49 -27.439 68.183 -21.475 1.00 2.22 H new ATOM 775 N GLY A 55 -31.883 69.100 -22.511 1.00 20.25 N ATOM 776 CA GLY A 55 -31.883 68.367 -21.259 1.00 32.20 C ATOM 777 C GLY A 55 -32.950 68.856 -20.300 1.00 72.33 C ATOM 778 O GLY A 55 -32.699 69.802 -19.554 1.00 30.43 O ATOM 0 HA2 GLY A 55 -32.039 67.308 -21.462 1.00 32.20 H new ATOM 0 HA3 GLY A 55 -30.905 68.460 -20.787 1.00 32.20 H new ATOM 782 N CYS A 56 -34.111 68.218 -20.336 1.00 21.13 N ATOM 783 CA CYS A 56 -35.206 68.605 -19.462 1.00 62.14 C ATOM 784 C CYS A 56 -34.782 68.342 -18.016 1.00 14.32 C ATOM 785 O CYS A 56 -35.119 69.082 -17.093 1.00 51.01 O ATOM 786 CB CYS A 56 -36.501 67.871 -19.819 1.00 70.32 C ATOM 787 SG CYS A 56 -36.169 66.084 -20.033 1.00 32.44 S ATOM 0 H CYS A 56 -34.317 67.435 -20.957 1.00 21.13 H new ATOM 0 HA CYS A 56 -35.419 69.666 -19.590 1.00 62.14 H new ATOM 0 HB2 CYS A 56 -37.242 68.020 -19.033 1.00 70.32 H new ATOM 0 HB3 CYS A 56 -36.922 68.284 -20.736 1.00 70.32 H new ATOM 0 HG CYS A 56 -35.200 65.922 -20.885 1.00 32.44 H new ATOM 792 N GLY A 57 -34.026 67.263 -17.838 1.00 52.25 N ATOM 793 CA GLY A 57 -33.555 66.897 -16.516 1.00 2.15 C ATOM 794 C GLY A 57 -34.172 65.606 -16.016 1.00 13.23 C ATOM 795 O GLY A 57 -34.455 65.466 -14.825 1.00 4.33 O ATOM 0 H GLY A 57 -33.731 66.636 -18.587 1.00 52.25 H new ATOM 0 HA2 GLY A 57 -32.470 66.793 -16.536 1.00 2.15 H new ATOM 0 HA3 GLY A 57 -33.785 67.701 -15.817 1.00 2.15 H new ATOM 799 N PHE A 58 -34.383 64.663 -16.926 1.00 60.11 N ATOM 800 CA PHE A 58 -34.975 63.378 -16.571 1.00 24.20 C ATOM 801 C PHE A 58 -34.315 62.242 -17.348 1.00 21.23 C ATOM 802 O PHE A 58 -34.605 62.030 -18.525 1.00 24.02 O ATOM 803 CB PHE A 58 -36.480 63.390 -16.846 1.00 3.45 C ATOM 804 CG PHE A 58 -37.200 62.191 -16.300 1.00 52.52 C ATOM 805 CD1 PHE A 58 -37.132 60.970 -16.953 1.00 25.34 C ATOM 806 CD2 PHE A 58 -37.944 62.284 -15.135 1.00 33.43 C ATOM 807 CE1 PHE A 58 -37.793 59.864 -16.452 1.00 64.05 C ATOM 808 CE2 PHE A 58 -38.607 61.180 -14.630 1.00 44.44 C ATOM 809 CZ PHE A 58 -38.533 59.970 -15.290 1.00 63.40 C ATOM 0 H PHE A 58 -34.153 64.763 -17.915 1.00 60.11 H new ATOM 0 HA PHE A 58 -34.809 63.213 -15.506 1.00 24.20 H new ATOM 0 HB2 PHE A 58 -36.913 64.292 -16.413 1.00 3.45 H new ATOM 0 HB3 PHE A 58 -36.644 63.443 -17.922 1.00 3.45 H new ATOM 0 HD1 PHE A 58 -36.557 60.882 -17.863 1.00 25.34 H new ATOM 0 HD2 PHE A 58 -38.007 63.229 -14.615 1.00 33.43 H new ATOM 0 HE1 PHE A 58 -37.731 58.918 -16.969 1.00 64.05 H new ATOM 0 HE2 PHE A 58 -39.182 61.265 -13.720 1.00 44.44 H new ATOM 0 HZ PHE A 58 -39.053 59.108 -14.899 1.00 63.40 H new ATOM 819 N ALA A 59 -33.425 61.515 -16.680 1.00 23.33 N ATOM 820 CA ALA A 59 -32.724 60.401 -17.307 1.00 72.41 C ATOM 821 C ALA A 59 -33.694 59.287 -17.689 1.00 42.22 C ATOM 822 O ALA A 59 -34.755 59.139 -17.082 1.00 53.03 O ATOM 823 CB ALA A 59 -31.645 59.866 -16.376 1.00 31.13 C ATOM 0 H ALA A 59 -33.173 61.677 -15.705 1.00 23.33 H new ATOM 0 HA ALA A 59 -32.254 60.767 -18.220 1.00 72.41 H new ATOM 0 HB1 ALA A 59 -31.129 59.035 -16.856 1.00 31.13 H new ATOM 0 HB2 ALA A 59 -30.929 60.658 -16.155 1.00 31.13 H new ATOM 0 HB3 ALA A 59 -32.103 59.522 -15.449 1.00 31.13 H new ATOM 829 N PHE A 60 -33.324 58.509 -18.700 1.00 73.43 N ATOM 830 CA PHE A 60 -34.164 57.411 -19.165 1.00 24.34 C ATOM 831 C PHE A 60 -33.349 56.127 -19.309 1.00 5.50 C ATOM 832 O PHE A 60 -32.141 56.153 -19.082 1.00 24.31 O ATOM 833 CB PHE A 60 -34.814 57.767 -20.502 1.00 51.55 C ATOM 834 CG PHE A 60 -33.842 58.290 -21.522 1.00 74.11 C ATOM 835 CD1 PHE A 60 -33.178 59.489 -21.313 1.00 24.34 C ATOM 836 CD2 PHE A 60 -33.593 57.584 -22.687 1.00 24.10 C ATOM 837 CE1 PHE A 60 -32.282 59.972 -22.249 1.00 15.42 C ATOM 838 CE2 PHE A 60 -32.698 58.063 -23.626 1.00 62.14 C ATOM 839 CZ PHE A 60 -32.044 59.259 -23.407 1.00 22.34 C ATOM 0 H PHE A 60 -32.449 58.618 -19.213 1.00 73.43 H new ATOM 0 HA PHE A 60 -34.945 57.245 -18.423 1.00 24.34 H new ATOM 0 HB2 PHE A 60 -35.308 56.882 -20.903 1.00 51.55 H new ATOM 0 HB3 PHE A 60 -35.588 58.515 -20.333 1.00 51.55 H new ATOM 0 HD1 PHE A 60 -33.362 60.052 -20.410 1.00 24.34 H new ATOM 0 HD2 PHE A 60 -34.103 56.649 -22.864 1.00 24.10 H new ATOM 0 HE1 PHE A 60 -31.769 60.906 -22.074 1.00 15.42 H new ATOM 0 HE2 PHE A 60 -32.511 57.502 -24.530 1.00 62.14 H new ATOM 0 HZ PHE A 60 -31.347 59.636 -24.141 1.00 22.34 H new ATOM 849 N CYS A 61 -34.021 55.048 -19.682 1.00 32.25 N ATOM 850 CA CYS A 61 -33.350 53.770 -19.851 1.00 43.21 C ATOM 851 C CYS A 61 -33.142 53.532 -21.347 1.00 61.22 C ATOM 852 O CYS A 61 -34.088 53.368 -22.119 1.00 5.24 O ATOM 853 CB CYS A 61 -34.129 52.630 -19.193 1.00 63.54 C ATOM 854 SG CYS A 61 -33.236 51.049 -19.419 1.00 0.14 S ATOM 0 H CYS A 61 -35.023 55.032 -19.872 1.00 32.25 H new ATOM 0 HA CYS A 61 -32.382 53.795 -19.350 1.00 43.21 H new ATOM 0 HB2 CYS A 61 -34.260 52.834 -18.130 1.00 63.54 H new ATOM 0 HB3 CYS A 61 -35.125 52.560 -19.630 1.00 63.54 H new ATOM 0 HG CYS A 61 -33.124 50.446 -18.273 1.00 0.14 H new ATOM 859 N ARG A 62 -31.874 53.515 -21.743 1.00 23.13 N ATOM 860 CA ARG A 62 -31.512 53.300 -23.140 1.00 13.25 C ATOM 861 C ARG A 62 -31.829 51.872 -23.569 1.00 24.04 C ATOM 862 O ARG A 62 -31.954 51.585 -24.759 1.00 50.01 O ATOM 863 CB ARG A 62 -30.025 53.590 -23.352 1.00 44.35 C ATOM 864 CG ARG A 62 -29.109 52.489 -22.841 1.00 14.10 C ATOM 865 CD ARG A 62 -28.213 51.952 -23.945 1.00 75.14 C ATOM 866 NE ARG A 62 -28.027 50.507 -23.844 1.00 34.52 N ATOM 867 CZ ARG A 62 -26.997 49.859 -24.375 1.00 25.20 C ATOM 868 NH1 ARG A 62 -26.066 50.525 -25.044 1.00 21.44 N ATOM 869 NH2 ARG A 62 -26.896 48.543 -24.240 1.00 40.45 N ATOM 0 H ARG A 62 -31.080 53.647 -21.117 1.00 23.13 H new ATOM 0 HA ARG A 62 -32.100 53.984 -23.752 1.00 13.25 H new ATOM 0 HB2 ARG A 62 -29.841 53.739 -24.416 1.00 44.35 H new ATOM 0 HB3 ARG A 62 -29.771 54.524 -22.851 1.00 44.35 H new ATOM 0 HG2 ARG A 62 -28.494 52.874 -22.027 1.00 14.10 H new ATOM 0 HG3 ARG A 62 -29.709 51.677 -22.430 1.00 14.10 H new ATOM 0 HD2 ARG A 62 -28.647 52.195 -24.915 1.00 75.14 H new ATOM 0 HD3 ARG A 62 -27.243 52.447 -23.897 1.00 75.14 H new ATOM 0 HE ARG A 62 -28.727 49.965 -23.337 1.00 34.52 H new ATOM 0 HH11 ARG A 62 -26.140 51.537 -25.151 1.00 21.44 H new ATOM 0 HH12 ARG A 62 -25.275 50.026 -25.451 1.00 21.44 H new ATOM 0 HH21 ARG A 62 -27.611 48.027 -23.727 1.00 40.45 H new ATOM 0 HH22 ARG A 62 -26.104 48.048 -24.649 1.00 40.45 H new ATOM 883 N GLU A 63 -31.956 50.979 -22.591 1.00 62.42 N ATOM 884 CA GLU A 63 -32.257 49.580 -22.871 1.00 71.22 C ATOM 885 C GLU A 63 -33.685 49.422 -23.387 1.00 52.24 C ATOM 886 O GLU A 63 -33.902 48.675 -24.340 1.00 50.22 O ATOM 887 CB GLU A 63 -32.063 48.732 -21.612 1.00 13.41 C ATOM 888 CG GLU A 63 -30.968 47.688 -21.744 1.00 60.33 C ATOM 889 CD GLU A 63 -31.214 46.728 -22.892 1.00 34.15 C ATOM 890 OE1 GLU A 63 -30.888 47.085 -24.044 1.00 14.04 O ATOM 891 OE2 GLU A 63 -31.730 45.620 -22.638 1.00 21.01 O ATOM 0 H GLU A 63 -31.855 51.200 -21.600 1.00 62.42 H new ATOM 0 HA GLU A 63 -31.570 49.235 -23.644 1.00 71.22 H new ATOM 0 HB2 GLU A 63 -31.828 49.389 -20.775 1.00 13.41 H new ATOM 0 HB3 GLU A 63 -33.002 48.233 -21.372 1.00 13.41 H new ATOM 0 HG2 GLU A 63 -30.011 48.188 -21.892 1.00 60.33 H new ATOM 0 HG3 GLU A 63 -30.894 47.125 -20.814 1.00 60.33 H new ATOM 898 N CYS A 64 -34.615 50.122 -22.755 1.00 33.23 N ATOM 899 CA CYS A 64 -36.010 50.051 -23.159 1.00 25.41 C ATOM 900 C CYS A 64 -36.432 51.429 -23.670 1.00 55.44 C ATOM 901 O CYS A 64 -37.604 51.699 -23.931 1.00 74.35 O ATOM 902 CB CYS A 64 -36.906 49.567 -22.017 1.00 62.20 C ATOM 903 SG CYS A 64 -36.612 50.576 -20.519 1.00 13.20 S ATOM 0 H CYS A 64 -34.431 50.741 -21.966 1.00 33.23 H new ATOM 0 HA CYS A 64 -36.123 49.318 -23.957 1.00 25.41 H new ATOM 0 HB2 CYS A 64 -37.953 49.635 -22.312 1.00 62.20 H new ATOM 0 HB3 CYS A 64 -36.703 48.518 -21.804 1.00 62.20 H new ATOM 0 HG CYS A 64 -37.017 49.924 -19.470 1.00 13.20 H new ATOM 908 N LYS A 65 -35.442 52.305 -23.808 1.00 31.11 N ATOM 909 CA LYS A 65 -35.681 53.662 -24.287 1.00 14.45 C ATOM 910 C LYS A 65 -36.936 54.251 -23.648 1.00 4.24 C ATOM 911 O LYS A 65 -37.638 55.051 -24.265 1.00 3.51 O ATOM 912 CB LYS A 65 -35.819 53.670 -25.811 1.00 11.40 C ATOM 913 CG LYS A 65 -36.501 52.433 -26.366 1.00 63.32 C ATOM 914 CD LYS A 65 -36.539 52.452 -27.886 1.00 34.33 C ATOM 915 CE LYS A 65 -37.966 52.541 -28.405 1.00 24.24 C ATOM 916 NZ LYS A 65 -38.612 51.202 -28.486 1.00 4.24 N ATOM 0 H LYS A 65 -34.466 52.099 -23.595 1.00 31.11 H new ATOM 0 HA LYS A 65 -34.827 54.277 -24.003 1.00 14.45 H new ATOM 0 HB2 LYS A 65 -36.384 54.552 -26.112 1.00 11.40 H new ATOM 0 HB3 LYS A 65 -34.828 53.759 -26.257 1.00 11.40 H new ATOM 0 HG2 LYS A 65 -35.974 51.542 -26.025 1.00 63.32 H new ATOM 0 HG3 LYS A 65 -37.517 52.371 -25.976 1.00 63.32 H new ATOM 0 HD2 LYS A 65 -35.963 53.300 -28.255 1.00 34.33 H new ATOM 0 HD3 LYS A 65 -36.065 51.551 -28.275 1.00 34.33 H new ATOM 0 HE2 LYS A 65 -38.551 53.187 -27.750 1.00 24.24 H new ATOM 0 HE3 LYS A 65 -37.965 53.004 -29.392 1.00 24.24 H new ATOM 0 HZ1 LYS A 65 -39.583 51.306 -28.844 1.00 4.24 H new ATOM 0 HZ2 LYS A 65 -38.069 50.593 -29.131 1.00 4.24 H new ATOM 0 HZ3 LYS A 65 -38.636 50.770 -27.540 1.00 4.24 H new ATOM 930 N GLU A 66 -37.207 53.851 -22.411 1.00 52.13 N ATOM 931 CA GLU A 66 -38.377 54.340 -21.689 1.00 44.41 C ATOM 932 C GLU A 66 -37.963 55.084 -20.424 1.00 33.33 C ATOM 933 O GLU A 66 -36.784 55.130 -20.074 1.00 43.13 O ATOM 934 CB GLU A 66 -39.306 53.178 -21.331 1.00 64.14 C ATOM 935 CG GLU A 66 -40.556 53.110 -22.193 1.00 22.12 C ATOM 936 CD GLU A 66 -41.497 54.273 -21.949 1.00 12.53 C ATOM 937 OE1 GLU A 66 -41.041 55.303 -21.409 1.00 52.54 O ATOM 938 OE2 GLU A 66 -42.690 54.153 -22.298 1.00 54.45 O ATOM 0 H GLU A 66 -36.633 53.190 -21.887 1.00 52.13 H new ATOM 0 HA GLU A 66 -38.910 55.034 -22.339 1.00 44.41 H new ATOM 0 HB2 GLU A 66 -38.757 52.242 -21.428 1.00 64.14 H new ATOM 0 HB3 GLU A 66 -39.600 53.268 -20.285 1.00 64.14 H new ATOM 0 HG2 GLU A 66 -40.268 53.095 -23.244 1.00 22.12 H new ATOM 0 HG3 GLU A 66 -41.080 52.175 -21.993 1.00 22.12 H new ATOM 945 N ALA A 67 -38.943 55.667 -19.741 1.00 53.21 N ATOM 946 CA ALA A 67 -38.682 56.409 -18.513 1.00 32.15 C ATOM 947 C ALA A 67 -37.872 55.571 -17.528 1.00 51.12 C ATOM 948 O ALA A 67 -38.108 54.372 -17.377 1.00 14.40 O ATOM 949 CB ALA A 67 -39.991 56.855 -17.877 1.00 21.33 C ATOM 0 H ALA A 67 -39.925 55.640 -20.017 1.00 53.21 H new ATOM 0 HA ALA A 67 -38.096 57.292 -18.768 1.00 32.15 H new ATOM 0 HB1 ALA A 67 -39.781 57.408 -16.961 1.00 21.33 H new ATOM 0 HB2 ALA A 67 -40.533 57.497 -18.572 1.00 21.33 H new ATOM 0 HB3 ALA A 67 -40.598 55.981 -17.642 1.00 21.33 H new ATOM 955 N TYR A 68 -36.917 56.211 -16.862 1.00 2.30 N ATOM 956 CA TYR A 68 -36.070 55.524 -15.894 1.00 14.00 C ATOM 957 C TYR A 68 -36.913 54.793 -14.854 1.00 24.41 C ATOM 958 O TYR A 68 -37.472 55.409 -13.945 1.00 20.41 O ATOM 959 CB TYR A 68 -35.138 56.522 -15.202 1.00 71.42 C ATOM 960 CG TYR A 68 -33.921 55.878 -14.575 1.00 63.23 C ATOM 961 CD1 TYR A 68 -32.793 55.597 -15.336 1.00 31.43 C ATOM 962 CD2 TYR A 68 -33.900 55.553 -13.225 1.00 54.22 C ATOM 963 CE1 TYR A 68 -31.678 55.010 -14.768 1.00 4.00 C ATOM 964 CE2 TYR A 68 -32.790 54.966 -12.650 1.00 11.35 C ATOM 965 CZ TYR A 68 -31.682 54.696 -13.424 1.00 12.50 C ATOM 966 OH TYR A 68 -30.574 54.111 -12.855 1.00 14.45 O ATOM 0 H TYR A 68 -36.710 57.203 -16.975 1.00 2.30 H new ATOM 0 HA TYR A 68 -35.471 54.789 -16.431 1.00 14.00 H new ATOM 0 HB2 TYR A 68 -34.812 57.266 -15.929 1.00 71.42 H new ATOM 0 HB3 TYR A 68 -35.696 57.053 -14.431 1.00 71.42 H new ATOM 0 HD1 TYR A 68 -32.787 55.841 -16.388 1.00 31.43 H new ATOM 0 HD2 TYR A 68 -34.766 55.763 -12.615 1.00 54.22 H new ATOM 0 HE1 TYR A 68 -30.808 54.798 -15.373 1.00 4.00 H new ATOM 0 HE2 TYR A 68 -32.790 54.720 -11.598 1.00 11.35 H new ATOM 0 HH TYR A 68 -29.957 53.824 -13.560 1.00 14.45 H new ATOM 976 N HIS A 69 -37.001 53.474 -14.993 1.00 51.24 N ATOM 977 CA HIS A 69 -37.774 52.656 -14.066 1.00 72.24 C ATOM 978 C HIS A 69 -36.871 52.034 -13.006 1.00 34.21 C ATOM 979 O HIS A 69 -35.784 51.546 -13.313 1.00 3.35 O ATOM 980 CB HIS A 69 -38.523 51.558 -14.823 1.00 11.11 C ATOM 981 CG HIS A 69 -37.682 50.853 -15.843 1.00 51.42 C ATOM 982 ND1 HIS A 69 -36.344 50.859 -16.041 1.00 71.41 N flip ATOM 983 CD2 HIS A 69 -38.209 50.026 -16.811 1.00 44.44 C flip ATOM 984 CE1 HIS A 69 -36.089 50.041 -17.115 1.00 5.21 C flip ATOM 985 NE2 HIS A 69 -37.232 49.550 -17.560 1.00 40.52 N flip ATOM 0 H HIS A 69 -36.546 52.949 -15.740 1.00 51.24 H new ATOM 0 HA HIS A 69 -38.497 53.302 -13.568 1.00 72.24 H new ATOM 0 HB2 HIS A 69 -38.900 50.827 -14.108 1.00 11.11 H new ATOM 0 HB3 HIS A 69 -39.390 51.996 -15.318 1.00 11.11 H new ATOM 0 HD1 HIS A 69 -35.654 51.374 -15.495 1.00 71.41 H new ATOM 0 HD2 HIS A 69 -39.258 49.802 -16.937 1.00 44.44 H new ATOM 0 HE1 HIS A 69 -35.113 49.833 -17.528 1.00 5.21 H new ATOM 993 N GLU A 70 -37.330 52.057 -11.758 1.00 5.04 N ATOM 994 CA GLU A 70 -36.560 51.496 -10.653 1.00 23.35 C ATOM 995 C GLU A 70 -36.550 49.971 -10.716 1.00 43.12 C ATOM 996 O GLU A 70 -37.584 49.325 -10.552 1.00 5.54 O ATOM 997 CB GLU A 70 -37.137 51.958 -9.313 1.00 41.33 C ATOM 998 CG GLU A 70 -36.723 53.367 -8.927 1.00 54.24 C ATOM 999 CD GLU A 70 -37.502 53.899 -7.739 1.00 60.14 C ATOM 1000 OE1 GLU A 70 -37.726 53.126 -6.783 1.00 44.23 O ATOM 1001 OE2 GLU A 70 -37.887 55.085 -7.765 1.00 53.10 O ATOM 0 H GLU A 70 -38.228 52.457 -11.487 1.00 5.04 H new ATOM 0 HA GLU A 70 -35.534 51.853 -10.741 1.00 23.35 H new ATOM 0 HB2 GLU A 70 -38.225 51.907 -9.358 1.00 41.33 H new ATOM 0 HB3 GLU A 70 -36.818 51.268 -8.532 1.00 41.33 H new ATOM 0 HG2 GLU A 70 -35.658 53.378 -8.693 1.00 54.24 H new ATOM 0 HG3 GLU A 70 -36.869 54.031 -9.779 1.00 54.24 H new ATOM 1008 N GLY A 71 -35.372 49.402 -10.954 1.00 1.24 N ATOM 1009 CA GLY A 71 -35.248 47.958 -11.036 1.00 60.31 C ATOM 1010 C GLY A 71 -34.516 47.509 -12.284 1.00 32.11 C ATOM 1011 O GLY A 71 -33.287 47.476 -12.312 1.00 2.53 O ATOM 0 H GLY A 71 -34.501 49.915 -11.091 1.00 1.24 H new ATOM 0 HA2 GLY A 71 -34.719 47.591 -10.156 1.00 60.31 H new ATOM 0 HA3 GLY A 71 -36.241 47.510 -11.020 1.00 60.31 H new ATOM 1015 N GLU A 72 -35.274 47.160 -13.319 1.00 65.41 N ATOM 1016 CA GLU A 72 -34.690 46.706 -14.575 1.00 3.34 C ATOM 1017 C GLU A 72 -35.777 46.355 -15.586 1.00 30.32 C ATOM 1018 O GLU A 72 -36.890 46.020 -15.183 1.00 44.51 O ATOM 1019 CB GLU A 72 -33.788 45.493 -14.336 1.00 12.11 C ATOM 1020 CG GLU A 72 -32.444 45.585 -15.037 1.00 4.25 C ATOM 1021 CD GLU A 72 -31.899 44.228 -15.439 1.00 75.30 C ATOM 1022 OE1 GLU A 72 -32.089 43.263 -14.668 1.00 31.30 O ATOM 1023 OE2 GLU A 72 -31.286 44.130 -16.520 1.00 65.54 O ATOM 0 H GLU A 72 -36.294 47.183 -13.312 1.00 65.41 H new ATOM 0 HA GLU A 72 -34.090 47.520 -14.982 1.00 3.34 H new ATOM 0 HB2 GLU A 72 -33.622 45.380 -13.265 1.00 12.11 H new ATOM 0 HB3 GLU A 72 -34.304 44.595 -14.675 1.00 12.11 H new ATOM 0 HG2 GLU A 72 -32.544 46.209 -15.925 1.00 4.25 H new ATOM 0 HG3 GLU A 72 -31.729 46.079 -14.379 1.00 4.25 H new ATOM 1030 N CYS A 73 -35.434 46.436 -16.863 1.00 43.12 N ATOM 1031 CA CYS A 73 -36.388 46.125 -17.915 1.00 41.22 C ATOM 1032 C CYS A 73 -37.093 44.817 -17.553 1.00 3.31 C ATOM 1033 O CYS A 73 -38.314 44.689 -17.637 1.00 2.31 O ATOM 1034 CB CYS A 73 -35.713 46.050 -19.287 1.00 42.11 C ATOM 1035 SG CYS A 73 -34.619 47.498 -19.527 1.00 32.32 S ATOM 0 H CYS A 73 -34.509 46.712 -17.193 1.00 43.12 H new ATOM 0 HA CYS A 73 -37.125 46.925 -17.989 1.00 41.22 H new ATOM 0 HB2 CYS A 73 -35.134 45.130 -19.367 1.00 42.11 H new ATOM 0 HB3 CYS A 73 -36.469 46.021 -20.072 1.00 42.11 H new ATOM 0 HG CYS A 73 -35.333 48.530 -19.866 1.00 32.32 H new