USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 383 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 ASN : amide:sc= -1.47 K(o=-1.5,f=-4.1!) USER MOD Set 1.2: A 84 ASN : amide:sc= -0.0422 K(o=-1.5,f=-5.2) USER MOD Set 2.1: A 74 THR OG1 : rot 180:sc= -0.0968 USER MOD Set 2.2: A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 23:sc= 0.0926 USER MOD Single : A 32 THR OG1 : rot -70:sc= -1.05! USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 THR OG1 : rot -100:sc= -0.2 USER MOD Single : A 66 THR OG1 : rot -67:sc= 1.31 USER MOD Single : A 67 ASN : amide:sc= 0.0579 K(o=0.058,f=-8!) USER MOD Single : A 70 ASN : amide:sc= -0.692 K(o=-0.69,f=0) USER MOD ----------------------------------------------------------------- ATOM 366 N THR A 23 -1.699 -1.042 -12.452 1.00 4.35 N ATOM 367 CA THR A 23 -1.726 -1.621 -11.100 1.00 0.02 C ATOM 368 C THR A 23 -1.379 -0.572 -10.035 1.00 13.23 C ATOM 369 O THR A 23 -0.239 -0.109 -9.950 1.00 33.34 O ATOM 370 CB THR A 23 -0.734 -2.808 -10.982 1.00 30.31 C ATOM 371 OG1 THR A 23 -1.014 -3.786 -11.996 1.00 22.04 O ATOM 372 CG2 THR A 23 -0.814 -3.467 -9.608 1.00 51.21 C ATOM 0 HA THR A 23 -2.741 -1.979 -10.929 1.00 0.02 H new ATOM 0 HB THR A 23 0.273 -2.413 -11.116 1.00 30.31 H new ATOM 0 HG1 THR A 23 -1.493 -3.360 -12.738 1.00 22.04 H new ATOM 0 HG21 THR A 23 -0.106 -4.294 -9.560 1.00 51.21 H new ATOM 0 HG22 THR A 23 -0.569 -2.735 -8.838 1.00 51.21 H new ATOM 0 HG23 THR A 23 -1.824 -3.843 -9.443 1.00 51.21 H new ATOM 380 N ARG A 24 -2.357 -0.220 -9.198 1.00 42.45 N ATOM 381 CA ARG A 24 -2.168 0.814 -8.168 1.00 10.41 C ATOM 382 C ARG A 24 -2.839 0.429 -6.840 1.00 41.22 C ATOM 383 O ARG A 24 -3.596 -0.538 -6.767 1.00 60.34 O ATOM 384 CB ARG A 24 -2.715 2.168 -8.660 1.00 43.33 C ATOM 385 CG ARG A 24 -2.076 2.650 -9.957 1.00 43.30 C ATOM 386 CD ARG A 24 -2.617 4.001 -10.403 1.00 23.43 C ATOM 387 NE ARG A 24 -2.090 4.381 -11.710 1.00 32.43 N ATOM 388 CZ ARG A 24 -2.257 5.550 -12.266 1.00 4.11 C ATOM 389 NH1 ARG A 24 -2.882 6.493 -11.637 1.00 52.45 N ATOM 390 NH2 ARG A 24 -1.797 5.765 -13.456 1.00 20.24 N ATOM 0 H ARG A 24 -3.289 -0.633 -9.210 1.00 42.45 H new ATOM 0 HA ARG A 24 -1.097 0.901 -7.987 1.00 10.41 H new ATOM 0 HB2 ARG A 24 -3.792 2.084 -8.805 1.00 43.33 H new ATOM 0 HB3 ARG A 24 -2.555 2.918 -7.885 1.00 43.33 H new ATOM 0 HG2 ARG A 24 -0.997 2.720 -9.823 1.00 43.30 H new ATOM 0 HG3 ARG A 24 -2.253 1.914 -10.741 1.00 43.30 H new ATOM 0 HD2 ARG A 24 -3.706 3.963 -10.445 1.00 23.43 H new ATOM 0 HD3 ARG A 24 -2.353 4.761 -9.668 1.00 23.43 H new ATOM 0 HE ARG A 24 -1.553 3.684 -12.225 1.00 32.43 H new ATOM 0 HH11 ARG A 24 -3.248 6.325 -10.700 1.00 52.45 H new ATOM 0 HH12 ARG A 24 -3.008 7.404 -12.078 1.00 52.45 H new ATOM 0 HH21 ARG A 24 -1.307 5.023 -13.955 1.00 20.24 H new ATOM 0 HH22 ARG A 24 -1.925 6.677 -13.895 1.00 20.24 H new ATOM 404 N ILE A 25 -2.549 1.200 -5.796 1.00 44.42 N ATOM 405 CA ILE A 25 -3.107 0.958 -4.462 1.00 13.15 C ATOM 406 C ILE A 25 -3.209 2.265 -3.659 1.00 11.32 C ATOM 407 O ILE A 25 -2.344 3.142 -3.768 1.00 1.11 O ATOM 408 CB ILE A 25 -2.241 -0.064 -3.675 1.00 52.33 C ATOM 409 CG1 ILE A 25 -2.838 -0.338 -2.281 1.00 65.13 C ATOM 410 CG2 ILE A 25 -0.796 0.430 -3.560 1.00 31.33 C ATOM 411 CD1 ILE A 25 -2.085 -1.386 -1.485 1.00 32.21 C ATOM 0 H ILE A 25 -1.925 2.006 -5.846 1.00 44.42 H new ATOM 0 HA ILE A 25 -4.108 0.548 -4.599 1.00 13.15 H new ATOM 0 HB ILE A 25 -2.240 -1.003 -4.229 1.00 52.33 H new ATOM 0 HG12 ILE A 25 -2.854 0.593 -1.714 1.00 65.13 H new ATOM 0 HG13 ILE A 25 -3.873 -0.658 -2.397 1.00 65.13 H new ATOM 0 HG21 ILE A 25 -0.205 -0.299 -3.006 1.00 31.33 H new ATOM 0 HG22 ILE A 25 -0.374 0.556 -4.557 1.00 31.33 H new ATOM 0 HG23 ILE A 25 -0.779 1.385 -3.035 1.00 31.33 H new ATOM 0 HD11 ILE A 25 -2.566 -1.522 -0.516 1.00 32.21 H new ATOM 0 HD12 ILE A 25 -2.091 -2.330 -2.029 1.00 32.21 H new ATOM 0 HD13 ILE A 25 -1.056 -1.060 -1.336 1.00 32.21 H new ATOM 423 N ASN A 26 -4.274 2.402 -2.871 1.00 65.12 N ATOM 424 CA ASN A 26 -4.423 3.547 -1.971 1.00 73.13 C ATOM 425 C ASN A 26 -3.543 3.374 -0.730 1.00 1.22 C ATOM 426 O ASN A 26 -3.852 2.588 0.169 1.00 53.20 O ATOM 427 CB ASN A 26 -5.887 3.730 -1.557 1.00 14.24 C ATOM 428 CG ASN A 26 -6.765 4.178 -2.706 1.00 4.31 C ATOM 429 OD1 ASN A 26 -6.315 4.851 -3.628 1.00 22.33 O ATOM 430 ND2 ASN A 26 -8.030 3.823 -2.653 1.00 21.52 N ATOM 0 H ASN A 26 -5.046 1.736 -2.837 1.00 65.12 H new ATOM 0 HA ASN A 26 -4.102 4.440 -2.507 1.00 73.13 H new ATOM 0 HB2 ASN A 26 -6.268 2.790 -1.158 1.00 14.24 H new ATOM 0 HB3 ASN A 26 -5.944 4.464 -0.753 1.00 14.24 H new ATOM 0 HD21 ASN A 26 -8.671 4.108 -3.394 1.00 21.52 H new ATOM 0 HD22 ASN A 26 -8.370 3.263 -1.871 1.00 21.52 H new ATOM 437 N VAL A 27 -2.435 4.097 -0.709 1.00 51.24 N ATOM 438 CA VAL A 27 -1.482 4.047 0.393 1.00 15.40 C ATOM 439 C VAL A 27 -1.874 5.022 1.513 1.00 35.13 C ATOM 440 O VAL A 27 -2.272 6.154 1.253 1.00 64.35 O ATOM 441 CB VAL A 27 -0.059 4.387 -0.113 1.00 43.40 C ATOM 442 CG1 VAL A 27 0.973 4.217 0.996 1.00 51.01 C ATOM 443 CG2 VAL A 27 0.295 3.528 -1.323 1.00 74.43 C ATOM 0 H VAL A 27 -2.169 4.737 -1.457 1.00 51.24 H new ATOM 0 HA VAL A 27 -1.494 3.034 0.796 1.00 15.40 H new ATOM 0 HB VAL A 27 -0.047 5.433 -0.419 1.00 43.40 H new ATOM 0 HG11 VAL A 27 1.963 4.462 0.612 1.00 51.01 H new ATOM 0 HG12 VAL A 27 0.730 4.882 1.825 1.00 51.01 H new ATOM 0 HG13 VAL A 27 0.965 3.185 1.345 1.00 51.01 H new ATOM 0 HG21 VAL A 27 1.298 3.779 -1.667 1.00 74.43 H new ATOM 0 HG22 VAL A 27 0.260 2.475 -1.044 1.00 74.43 H new ATOM 0 HG23 VAL A 27 -0.420 3.715 -2.124 1.00 74.43 H new ATOM 453 N VAL A 28 -1.776 4.571 2.757 1.00 62.13 N ATOM 454 CA VAL A 28 -2.077 5.417 3.912 1.00 51.11 C ATOM 455 C VAL A 28 -0.804 5.744 4.702 1.00 51.31 C ATOM 456 O VAL A 28 -0.260 4.885 5.404 1.00 11.32 O ATOM 457 CB VAL A 28 -3.104 4.742 4.858 1.00 63.22 C ATOM 458 CG1 VAL A 28 -3.466 5.668 6.017 1.00 53.23 C ATOM 459 CG2 VAL A 28 -4.356 4.318 4.089 1.00 12.24 C ATOM 0 H VAL A 28 -1.490 3.622 2.996 1.00 62.13 H new ATOM 0 HA VAL A 28 -2.508 6.340 3.525 1.00 51.11 H new ATOM 0 HB VAL A 28 -2.643 3.846 5.273 1.00 63.22 H new ATOM 0 HG11 VAL A 28 -4.188 5.173 6.667 1.00 53.23 H new ATOM 0 HG12 VAL A 28 -2.568 5.906 6.587 1.00 53.23 H new ATOM 0 HG13 VAL A 28 -3.901 6.587 5.626 1.00 53.23 H new ATOM 0 HG21 VAL A 28 -5.061 3.847 4.774 1.00 12.24 H new ATOM 0 HG22 VAL A 28 -4.820 5.195 3.637 1.00 12.24 H new ATOM 0 HG23 VAL A 28 -4.081 3.609 3.308 1.00 12.24 H new ATOM 469 N ASP A 29 -0.317 6.972 4.559 1.00 41.53 N ATOM 470 CA ASP A 29 0.850 7.436 5.312 1.00 4.11 C ATOM 471 C ASP A 29 0.550 7.494 6.824 1.00 34.54 C ATOM 472 O ASP A 29 -0.284 8.283 7.269 1.00 52.35 O ATOM 473 CB ASP A 29 1.286 8.814 4.805 1.00 13.51 C ATOM 474 CG ASP A 29 2.511 9.332 5.529 1.00 72.24 C ATOM 475 OD1 ASP A 29 3.608 8.782 5.320 1.00 64.32 O ATOM 476 OD2 ASP A 29 2.386 10.284 6.324 1.00 33.21 O ATOM 0 H ASP A 29 -0.712 7.669 3.927 1.00 41.53 H new ATOM 0 HA ASP A 29 1.661 6.724 5.157 1.00 4.11 H new ATOM 0 HB2 ASP A 29 1.495 8.756 3.737 1.00 13.51 H new ATOM 0 HB3 ASP A 29 0.466 9.521 4.931 1.00 13.51 H new ATOM 481 N PRO A 30 1.235 6.670 7.645 1.00 44.24 N ATOM 482 CA PRO A 30 0.971 6.602 9.093 1.00 72.34 C ATOM 483 C PRO A 30 1.508 7.814 9.879 1.00 62.44 C ATOM 484 O PRO A 30 1.177 8.002 11.052 1.00 22.55 O ATOM 485 CB PRO A 30 1.689 5.313 9.514 1.00 11.13 C ATOM 486 CG PRO A 30 2.804 5.160 8.534 1.00 60.34 C ATOM 487 CD PRO A 30 2.301 5.731 7.230 1.00 53.52 C ATOM 0 HA PRO A 30 -0.098 6.610 9.306 1.00 72.34 H new ATOM 0 HB2 PRO A 30 2.066 5.385 10.534 1.00 11.13 H new ATOM 0 HB3 PRO A 30 1.015 4.457 9.483 1.00 11.13 H new ATOM 0 HG2 PRO A 30 3.695 5.689 8.873 1.00 60.34 H new ATOM 0 HG3 PRO A 30 3.080 4.112 8.419 1.00 60.34 H new ATOM 0 HD2 PRO A 30 3.094 6.242 6.684 1.00 53.52 H new ATOM 0 HD3 PRO A 30 1.914 4.951 6.574 1.00 53.52 H new ATOM 495 N GLU A 31 2.333 8.638 9.239 1.00 64.54 N ATOM 496 CA GLU A 31 2.881 9.836 9.888 1.00 63.43 C ATOM 497 C GLU A 31 1.871 10.994 9.872 1.00 0.55 C ATOM 498 O GLU A 31 1.693 11.697 10.868 1.00 44.15 O ATOM 499 CB GLU A 31 4.180 10.265 9.199 1.00 43.40 C ATOM 500 CG GLU A 31 5.289 9.223 9.279 1.00 63.32 C ATOM 501 CD GLU A 31 6.563 9.661 8.572 1.00 43.14 C ATOM 502 OE1 GLU A 31 7.121 10.715 8.945 1.00 75.23 O ATOM 503 OE2 GLU A 31 7.014 8.956 7.646 1.00 72.24 O ATOM 0 H GLU A 31 2.639 8.503 8.275 1.00 64.54 H new ATOM 0 HA GLU A 31 3.091 9.585 10.928 1.00 63.43 H new ATOM 0 HB2 GLU A 31 3.971 10.481 8.151 1.00 43.40 H new ATOM 0 HB3 GLU A 31 4.532 11.192 9.651 1.00 43.40 H new ATOM 0 HG2 GLU A 31 5.513 9.017 10.326 1.00 63.32 H new ATOM 0 HG3 GLU A 31 4.937 8.290 8.839 1.00 63.32 H new ATOM 510 N THR A 32 1.214 11.181 8.734 1.00 71.31 N ATOM 511 CA THR A 32 0.224 12.259 8.566 1.00 63.44 C ATOM 512 C THR A 32 -1.213 11.732 8.682 1.00 42.40 C ATOM 513 O THR A 32 -2.123 12.455 9.095 1.00 24.03 O ATOM 514 CB THR A 32 0.371 12.943 7.188 1.00 10.03 C ATOM 515 OG1 THR A 32 0.118 11.991 6.144 1.00 34.11 O ATOM 516 CG2 THR A 32 1.765 13.538 7.010 1.00 24.01 C ATOM 0 H THR A 32 1.344 10.601 7.905 1.00 71.31 H new ATOM 0 HA THR A 32 0.416 12.977 9.363 1.00 63.44 H new ATOM 0 HB THR A 32 -0.356 13.753 7.134 1.00 10.03 H new ATOM 0 HG1 THR A 32 0.850 11.340 6.110 1.00 34.11 H new ATOM 0 HG21 THR A 32 1.836 14.012 6.031 1.00 24.01 H new ATOM 0 HG22 THR A 32 1.945 14.281 7.787 1.00 24.01 H new ATOM 0 HG23 THR A 32 2.511 12.747 7.085 1.00 24.01 H new ATOM 524 N GLY A 33 -1.409 10.473 8.307 1.00 32.42 N ATOM 525 CA GLY A 33 -2.744 9.880 8.294 1.00 21.51 C ATOM 526 C GLY A 33 -3.469 10.085 6.963 1.00 44.13 C ATOM 527 O GLY A 33 -4.676 9.855 6.863 1.00 23.52 O ATOM 0 H GLY A 33 -0.664 9.844 8.009 1.00 32.42 H new ATOM 0 HA2 GLY A 33 -2.665 8.812 8.499 1.00 21.51 H new ATOM 0 HA3 GLY A 33 -3.338 10.315 9.097 1.00 21.51 H new ATOM 531 N LYS A 34 -2.731 10.515 5.942 1.00 71.21 N ATOM 532 CA LYS A 34 -3.309 10.784 4.617 1.00 51.31 C ATOM 533 C LYS A 34 -3.437 9.496 3.792 1.00 32.54 C ATOM 534 O LYS A 34 -2.822 8.479 4.110 1.00 34.02 O ATOM 535 CB LYS A 34 -2.438 11.788 3.845 1.00 40.22 C ATOM 536 CG LYS A 34 -1.122 11.195 3.351 1.00 44.12 C ATOM 537 CD LYS A 34 -0.301 12.188 2.533 1.00 5.23 C ATOM 538 CE LYS A 34 0.205 13.352 3.374 1.00 4.34 C ATOM 539 NZ LYS A 34 1.230 14.146 2.649 1.00 10.53 N ATOM 0 H LYS A 34 -1.727 10.687 6.002 1.00 71.21 H new ATOM 0 HA LYS A 34 -4.303 11.202 4.774 1.00 51.31 H new ATOM 0 HB2 LYS A 34 -3.001 12.165 2.991 1.00 40.22 H new ATOM 0 HB3 LYS A 34 -2.224 12.642 4.488 1.00 40.22 H new ATOM 0 HG2 LYS A 34 -0.535 10.861 4.206 1.00 44.12 H new ATOM 0 HG3 LYS A 34 -1.330 10.314 2.744 1.00 44.12 H new ATOM 0 HD2 LYS A 34 0.547 11.671 2.084 1.00 5.23 H new ATOM 0 HD3 LYS A 34 -0.910 12.572 1.715 1.00 5.23 H new ATOM 0 HE2 LYS A 34 -0.631 13.997 3.644 1.00 4.34 H new ATOM 0 HE3 LYS A 34 0.629 12.973 4.304 1.00 4.34 H new ATOM 0 HZ1 LYS A 34 1.552 14.930 3.252 1.00 10.53 H new ATOM 0 HZ2 LYS A 34 2.039 13.536 2.413 1.00 10.53 H new ATOM 0 HZ3 LYS A 34 0.818 14.528 1.774 1.00 10.53 H new ATOM 553 N VAL A 35 -4.249 9.547 2.737 1.00 65.33 N ATOM 554 CA VAL A 35 -4.362 8.429 1.798 1.00 2.24 C ATOM 555 C VAL A 35 -3.909 8.842 0.384 1.00 63.35 C ATOM 556 O VAL A 35 -4.672 9.455 -0.373 1.00 1.30 O ATOM 557 CB VAL A 35 -5.813 7.885 1.734 1.00 73.55 C ATOM 558 CG1 VAL A 35 -5.907 6.674 0.807 1.00 10.14 C ATOM 559 CG2 VAL A 35 -6.325 7.541 3.132 1.00 14.45 C ATOM 0 H VAL A 35 -4.838 10.348 2.510 1.00 65.33 H new ATOM 0 HA VAL A 35 -3.707 7.639 2.166 1.00 2.24 H new ATOM 0 HB VAL A 35 -6.447 8.670 1.323 1.00 73.55 H new ATOM 0 HG11 VAL A 35 -6.936 6.314 0.782 1.00 10.14 H new ATOM 0 HG12 VAL A 35 -5.598 6.960 -0.198 1.00 10.14 H new ATOM 0 HG13 VAL A 35 -5.254 5.882 1.175 1.00 10.14 H new ATOM 0 HG21 VAL A 35 -7.344 7.161 3.063 1.00 14.45 H new ATOM 0 HG22 VAL A 35 -5.684 6.780 3.577 1.00 14.45 H new ATOM 0 HG23 VAL A 35 -6.312 8.436 3.754 1.00 14.45 H new ATOM 569 N GLU A 36 -2.658 8.533 0.041 1.00 15.41 N ATOM 570 CA GLU A 36 -2.130 8.782 -1.313 1.00 64.12 C ATOM 571 C GLU A 36 -2.279 7.540 -2.209 1.00 4.21 C ATOM 572 O GLU A 36 -2.651 6.469 -1.747 1.00 44.42 O ATOM 573 CB GLU A 36 -0.650 9.219 -1.271 1.00 61.05 C ATOM 574 CG GLU A 36 0.276 8.286 -0.484 1.00 51.32 C ATOM 575 CD GLU A 36 0.459 8.712 0.968 1.00 40.50 C ATOM 576 OE1 GLU A 36 -0.354 8.307 1.821 1.00 32.23 O ATOM 577 OE2 GLU A 36 1.423 9.463 1.252 1.00 11.13 O ATOM 0 H GLU A 36 -1.985 8.109 0.680 1.00 15.41 H new ATOM 0 HA GLU A 36 -2.720 9.594 -1.738 1.00 64.12 H new ATOM 0 HB2 GLU A 36 -0.280 9.297 -2.293 1.00 61.05 H new ATOM 0 HB3 GLU A 36 -0.593 10.216 -0.835 1.00 61.05 H new ATOM 0 HG2 GLU A 36 -0.129 7.274 -0.511 1.00 51.32 H new ATOM 0 HG3 GLU A 36 1.250 8.253 -0.973 1.00 51.32 H new ATOM 584 N ILE A 37 -2.013 7.692 -3.506 1.00 62.45 N ATOM 585 CA ILE A 37 -2.073 6.562 -4.443 1.00 21.41 C ATOM 586 C ILE A 37 -0.670 6.198 -4.963 1.00 12.34 C ATOM 587 O ILE A 37 0.110 7.076 -5.336 1.00 51.11 O ATOM 588 CB ILE A 37 -2.999 6.876 -5.650 1.00 62.35 C ATOM 589 CG1 ILE A 37 -4.417 7.230 -5.163 1.00 54.11 C ATOM 590 CG2 ILE A 37 -3.042 5.692 -6.619 1.00 13.43 C ATOM 591 CD1 ILE A 37 -5.382 7.591 -6.276 1.00 34.25 C ATOM 0 H ILE A 37 -1.755 8.581 -3.934 1.00 62.45 H new ATOM 0 HA ILE A 37 -2.483 5.715 -3.893 1.00 21.41 H new ATOM 0 HB ILE A 37 -2.592 7.737 -6.181 1.00 62.35 H new ATOM 0 HG12 ILE A 37 -4.820 6.384 -4.607 1.00 54.11 H new ATOM 0 HG13 ILE A 37 -4.352 8.067 -4.467 1.00 54.11 H new ATOM 0 HG21 ILE A 37 -3.696 5.932 -7.458 1.00 13.43 H new ATOM 0 HG22 ILE A 37 -2.037 5.488 -6.989 1.00 13.43 H new ATOM 0 HG23 ILE A 37 -3.424 4.812 -6.101 1.00 13.43 H new ATOM 0 HD11 ILE A 37 -6.357 7.827 -5.850 1.00 34.25 H new ATOM 0 HD12 ILE A 37 -5.004 8.457 -6.819 1.00 34.25 H new ATOM 0 HD13 ILE A 37 -5.479 6.748 -6.961 1.00 34.25 H new ATOM 603 N ALA A 38 -0.352 4.907 -4.982 1.00 32.12 N ATOM 604 CA ALA A 38 0.946 4.438 -5.484 1.00 72.10 C ATOM 605 C ALA A 38 0.792 3.286 -6.486 1.00 21.22 C ATOM 606 O ALA A 38 -0.184 2.539 -6.446 1.00 12.23 O ATOM 607 CB ALA A 38 1.832 4.006 -4.325 1.00 2.45 C ATOM 0 H ALA A 38 -0.971 4.164 -4.657 1.00 32.12 H new ATOM 0 HA ALA A 38 1.414 5.271 -6.009 1.00 72.10 H new ATOM 0 HB1 ALA A 38 2.791 3.660 -4.710 1.00 2.45 H new ATOM 0 HB2 ALA A 38 1.993 4.851 -3.655 1.00 2.45 H new ATOM 0 HB3 ALA A 38 1.347 3.197 -3.779 1.00 2.45 H new ATOM 613 N GLU A 39 1.765 3.153 -7.377 1.00 40.43 N ATOM 614 CA GLU A 39 1.770 2.080 -8.377 1.00 62.15 C ATOM 615 C GLU A 39 2.534 0.855 -7.848 1.00 33.32 C ATOM 616 O GLU A 39 3.689 0.970 -7.428 1.00 4.45 O ATOM 617 CB GLU A 39 2.406 2.588 -9.680 1.00 21.03 C ATOM 618 CG GLU A 39 1.652 3.755 -10.312 1.00 71.34 C ATOM 619 CD GLU A 39 2.410 4.402 -11.461 1.00 60.03 C ATOM 620 OE1 GLU A 39 2.482 3.798 -12.551 1.00 0.30 O ATOM 621 OE2 GLU A 39 2.932 5.527 -11.279 1.00 32.13 O ATOM 0 H GLU A 39 2.570 3.777 -7.432 1.00 40.43 H new ATOM 0 HA GLU A 39 0.742 1.779 -8.578 1.00 62.15 H new ATOM 0 HB2 GLU A 39 3.432 2.896 -9.478 1.00 21.03 H new ATOM 0 HB3 GLU A 39 2.454 1.767 -10.395 1.00 21.03 H new ATOM 0 HG2 GLU A 39 0.686 3.402 -10.674 1.00 71.34 H new ATOM 0 HG3 GLU A 39 1.451 4.506 -9.548 1.00 71.34 H new ATOM 628 N ILE A 40 1.893 -0.312 -7.870 1.00 63.11 N ATOM 629 CA ILE A 40 2.498 -1.532 -7.319 1.00 75.13 C ATOM 630 C ILE A 40 3.514 -2.145 -8.294 1.00 62.02 C ATOM 631 O ILE A 40 3.154 -2.616 -9.373 1.00 3.32 O ATOM 632 CB ILE A 40 1.424 -2.596 -6.977 1.00 15.34 C ATOM 633 CG1 ILE A 40 0.389 -2.021 -5.993 1.00 71.31 C ATOM 634 CG2 ILE A 40 2.074 -3.859 -6.405 1.00 2.14 C ATOM 635 CD1 ILE A 40 -0.721 -2.990 -5.634 1.00 0.43 C ATOM 0 H ILE A 40 0.960 -0.443 -8.260 1.00 63.11 H new ATOM 0 HA ILE A 40 3.012 -1.236 -6.404 1.00 75.13 H new ATOM 0 HB ILE A 40 0.907 -2.869 -7.897 1.00 15.34 H new ATOM 0 HG12 ILE A 40 0.900 -1.715 -5.080 1.00 71.31 H new ATOM 0 HG13 ILE A 40 -0.052 -1.124 -6.427 1.00 71.31 H new ATOM 0 HG21 ILE A 40 1.302 -4.592 -6.172 1.00 2.14 H new ATOM 0 HG22 ILE A 40 2.763 -4.278 -7.139 1.00 2.14 H new ATOM 0 HG23 ILE A 40 2.621 -3.607 -5.496 1.00 2.14 H new ATOM 0 HD11 ILE A 40 -1.410 -2.512 -4.937 1.00 0.43 H new ATOM 0 HD12 ILE A 40 -1.259 -3.277 -6.537 1.00 0.43 H new ATOM 0 HD13 ILE A 40 -0.293 -3.878 -5.169 1.00 0.43 H new ATOM 647 N ARG A 41 4.784 -2.131 -7.904 1.00 20.25 N ATOM 648 CA ARG A 41 5.854 -2.715 -8.715 1.00 42.02 C ATOM 649 C ARG A 41 5.961 -4.233 -8.493 1.00 55.00 C ATOM 650 O ARG A 41 6.046 -5.011 -9.446 1.00 41.41 O ATOM 651 CB ARG A 41 7.188 -2.031 -8.381 1.00 32.14 C ATOM 652 CG ARG A 41 7.164 -0.517 -8.576 1.00 70.12 C ATOM 653 CD ARG A 41 8.531 0.118 -8.325 1.00 51.33 C ATOM 654 NE ARG A 41 8.950 0.049 -6.920 1.00 11.34 N ATOM 655 CZ ARG A 41 10.183 0.220 -6.520 1.00 53.23 C ATOM 656 NH1 ARG A 41 11.141 0.359 -7.381 1.00 70.11 N ATOM 657 NH2 ARG A 41 10.464 0.236 -5.257 1.00 74.25 N ATOM 0 H ARG A 41 5.102 -1.720 -7.026 1.00 20.25 H new ATOM 0 HA ARG A 41 5.616 -2.551 -9.766 1.00 42.02 H new ATOM 0 HB2 ARG A 41 7.451 -2.252 -7.346 1.00 32.14 H new ATOM 0 HB3 ARG A 41 7.972 -2.457 -9.007 1.00 32.14 H new ATOM 0 HG2 ARG A 41 6.840 -0.288 -9.591 1.00 70.12 H new ATOM 0 HG3 ARG A 41 6.431 -0.077 -7.900 1.00 70.12 H new ATOM 0 HD2 ARG A 41 9.276 -0.381 -8.945 1.00 51.33 H new ATOM 0 HD3 ARG A 41 8.503 1.162 -8.639 1.00 51.33 H new ATOM 0 HE ARG A 41 8.238 -0.143 -6.215 1.00 11.34 H new ATOM 0 HH11 ARG A 41 10.936 0.336 -8.380 1.00 70.11 H new ATOM 0 HH12 ARG A 41 12.100 0.492 -7.060 1.00 70.11 H new ATOM 0 HH21 ARG A 41 9.722 0.115 -4.568 1.00 74.25 H new ATOM 0 HH22 ARG A 41 11.428 0.370 -4.951 1.00 74.25 H new ATOM 671 N ASN A 42 5.969 -4.645 -7.224 1.00 24.22 N ATOM 672 CA ASN A 42 6.073 -6.065 -6.854 1.00 43.51 C ATOM 673 C ASN A 42 5.121 -6.416 -5.700 1.00 13.25 C ATOM 674 O ASN A 42 4.626 -5.535 -5.000 1.00 23.34 O ATOM 675 CB ASN A 42 7.513 -6.411 -6.453 1.00 71.34 C ATOM 676 CG ASN A 42 8.484 -6.312 -7.615 1.00 25.45 C ATOM 677 OD1 ASN A 42 8.672 -7.264 -8.362 1.00 45.41 O ATOM 678 ND2 ASN A 42 9.115 -5.166 -7.771 1.00 52.50 N ATOM 0 H ASN A 42 5.904 -4.012 -6.426 1.00 24.22 H new ATOM 0 HA ASN A 42 5.788 -6.652 -7.727 1.00 43.51 H new ATOM 0 HB2 ASN A 42 7.835 -5.740 -5.657 1.00 71.34 H new ATOM 0 HB3 ASN A 42 7.540 -7.422 -6.047 1.00 71.34 H new ATOM 0 HD21 ASN A 42 9.784 -5.052 -8.532 1.00 52.50 H new ATOM 0 HD22 ASN A 42 8.935 -4.393 -7.130 1.00 52.50 H new ATOM 685 N VAL A 43 4.884 -7.712 -5.502 1.00 44.14 N ATOM 686 CA VAL A 43 3.996 -8.191 -4.429 1.00 34.01 C ATOM 687 C VAL A 43 4.770 -9.036 -3.396 1.00 71.21 C ATOM 688 O VAL A 43 4.198 -9.556 -2.439 1.00 25.22 O ATOM 689 CB VAL A 43 2.825 -9.027 -5.020 1.00 74.03 C ATOM 690 CG1 VAL A 43 3.329 -10.352 -5.590 1.00 25.24 C ATOM 691 CG2 VAL A 43 1.719 -9.251 -3.983 1.00 5.24 C ATOM 0 H VAL A 43 5.293 -8.455 -6.069 1.00 44.14 H new ATOM 0 HA VAL A 43 3.590 -7.315 -3.923 1.00 34.01 H new ATOM 0 HB VAL A 43 2.391 -8.456 -5.841 1.00 74.03 H new ATOM 0 HG11 VAL A 43 2.489 -10.916 -5.996 1.00 25.24 H new ATOM 0 HG12 VAL A 43 4.052 -10.156 -6.382 1.00 25.24 H new ATOM 0 HG13 VAL A 43 3.806 -10.931 -4.799 1.00 25.24 H new ATOM 0 HG21 VAL A 43 0.916 -9.838 -4.428 1.00 5.24 H new ATOM 0 HG22 VAL A 43 2.127 -9.786 -3.125 1.00 5.24 H new ATOM 0 HG23 VAL A 43 1.326 -8.288 -3.657 1.00 5.24 H new ATOM 933 N ILE A 58 -2.695 -10.842 -4.705 1.00 44.03 N ATOM 934 CA ILE A 58 -2.831 -9.669 -3.835 1.00 45.41 C ATOM 935 C ILE A 58 -4.073 -9.783 -2.934 1.00 74.41 C ATOM 936 O ILE A 58 -5.208 -9.815 -3.417 1.00 53.35 O ATOM 937 CB ILE A 58 -2.918 -8.359 -4.667 1.00 72.42 C ATOM 938 CG1 ILE A 58 -1.679 -8.218 -5.572 1.00 63.23 C ATOM 939 CG2 ILE A 58 -3.062 -7.142 -3.746 1.00 70.33 C ATOM 940 CD1 ILE A 58 -1.688 -6.973 -6.437 1.00 30.22 C ATOM 0 HA ILE A 58 -1.940 -9.633 -3.208 1.00 45.41 H new ATOM 0 HB ILE A 58 -3.803 -8.408 -5.301 1.00 72.42 H new ATOM 0 HG12 ILE A 58 -0.785 -8.209 -4.948 1.00 63.23 H new ATOM 0 HG13 ILE A 58 -1.610 -9.095 -6.216 1.00 63.23 H new ATOM 0 HG21 ILE A 58 -3.121 -6.235 -4.348 1.00 70.33 H new ATOM 0 HG22 ILE A 58 -3.969 -7.242 -3.150 1.00 70.33 H new ATOM 0 HG23 ILE A 58 -2.198 -7.082 -3.084 1.00 70.33 H new ATOM 0 HD11 ILE A 58 -0.784 -6.946 -7.045 1.00 30.22 H new ATOM 0 HD12 ILE A 58 -2.562 -6.988 -7.088 1.00 30.22 H new ATOM 0 HD13 ILE A 58 -1.725 -6.088 -5.801 1.00 30.22 H new ATOM 952 N THR A 59 -3.845 -9.856 -1.624 1.00 20.14 N ATOM 953 CA THR A 59 -4.935 -9.949 -0.641 1.00 75.35 C ATOM 954 C THR A 59 -4.554 -9.253 0.674 1.00 13.22 C ATOM 955 O THR A 59 -3.452 -8.717 0.805 1.00 41.43 O ATOM 956 CB THR A 59 -5.313 -11.423 -0.350 1.00 52.43 C ATOM 957 OG1 THR A 59 -6.432 -11.489 0.556 1.00 54.24 O ATOM 958 CG2 THR A 59 -4.128 -12.187 0.239 1.00 42.41 C ATOM 0 H THR A 59 -2.912 -9.853 -1.212 1.00 20.14 H new ATOM 0 HA THR A 59 -5.798 -9.445 -1.076 1.00 75.35 H new ATOM 0 HB THR A 59 -5.591 -11.887 -1.296 1.00 52.43 H new ATOM 0 HG1 THR A 59 -6.109 -11.673 1.463 1.00 54.24 H new ATOM 0 HG21 THR A 59 -4.421 -13.219 0.434 1.00 42.41 H new ATOM 0 HG22 THR A 59 -3.298 -12.173 -0.468 1.00 42.41 H new ATOM 0 HG23 THR A 59 -3.818 -11.715 1.172 1.00 42.41 H new ATOM 966 N ARG A 60 -5.462 -9.269 1.649 1.00 74.21 N ATOM 967 CA ARG A 60 -5.223 -8.625 2.949 1.00 25.01 C ATOM 968 C ARG A 60 -4.062 -9.291 3.713 1.00 63.14 C ATOM 969 O ARG A 60 -3.971 -10.519 3.779 1.00 1.44 O ATOM 970 CB ARG A 60 -6.498 -8.668 3.807 1.00 14.21 C ATOM 971 CG ARG A 60 -6.313 -8.107 5.216 1.00 21.33 C ATOM 972 CD ARG A 60 -7.582 -8.216 6.052 1.00 64.41 C ATOM 973 NE ARG A 60 -7.352 -7.773 7.425 1.00 2.43 N ATOM 974 CZ ARG A 60 -8.283 -7.647 8.332 1.00 1.31 C ATOM 975 NH1 ARG A 60 -9.519 -7.907 8.058 1.00 52.35 N ATOM 976 NH2 ARG A 60 -7.969 -7.256 9.524 1.00 31.24 N ATOM 0 H ARG A 60 -6.373 -9.721 1.567 1.00 74.21 H new ATOM 0 HA ARG A 60 -4.948 -7.589 2.753 1.00 25.01 H new ATOM 0 HB2 ARG A 60 -7.283 -8.105 3.302 1.00 14.21 H new ATOM 0 HB3 ARG A 60 -6.841 -9.700 3.879 1.00 14.21 H new ATOM 0 HG2 ARG A 60 -5.505 -8.642 5.715 1.00 21.33 H new ATOM 0 HG3 ARG A 60 -6.011 -7.062 5.152 1.00 21.33 H new ATOM 0 HD2 ARG A 60 -8.370 -7.614 5.600 1.00 64.41 H new ATOM 0 HD3 ARG A 60 -7.931 -9.249 6.054 1.00 64.41 H new ATOM 0 HE ARG A 60 -6.395 -7.546 7.695 1.00 2.43 H new ATOM 0 HH11 ARG A 60 -9.780 -8.216 7.121 1.00 52.35 H new ATOM 0 HH12 ARG A 60 -10.234 -7.803 8.778 1.00 52.35 H new ATOM 0 HH21 ARG A 60 -6.997 -7.047 9.753 1.00 31.24 H new ATOM 0 HH22 ARG A 60 -8.693 -7.156 10.235 1.00 31.24 H new ATOM 990 N GLY A 61 -3.188 -8.473 4.297 1.00 53.35 N ATOM 991 CA GLY A 61 -2.061 -8.993 5.072 1.00 23.22 C ATOM 992 C GLY A 61 -0.748 -8.994 4.298 1.00 3.24 C ATOM 993 O GLY A 61 0.335 -9.026 4.891 1.00 21.13 O ATOM 0 H GLY A 61 -3.237 -7.455 4.250 1.00 53.35 H new ATOM 0 HA2 GLY A 61 -1.942 -8.394 5.975 1.00 23.22 H new ATOM 0 HA3 GLY A 61 -2.287 -10.010 5.392 1.00 23.22 H new ATOM 997 N ALA A 62 -0.841 -8.956 2.973 1.00 72.31 N ATOM 998 CA ALA A 62 0.344 -8.964 2.109 1.00 72.44 C ATOM 999 C ALA A 62 0.989 -7.570 2.016 1.00 35.34 C ATOM 1000 O ALA A 62 0.319 -6.547 2.180 1.00 4.51 O ATOM 1001 CB ALA A 62 -0.029 -9.472 0.719 1.00 33.25 C ATOM 0 H ALA A 62 -1.727 -8.919 2.468 1.00 72.31 H new ATOM 0 HA ALA A 62 1.079 -9.636 2.553 1.00 72.44 H new ATOM 0 HB1 ALA A 62 0.856 -9.475 0.083 1.00 33.25 H new ATOM 0 HB2 ALA A 62 -0.424 -10.485 0.796 1.00 33.25 H new ATOM 0 HB3 ALA A 62 -0.786 -8.819 0.284 1.00 33.25 H new ATOM 1007 N VAL A 63 2.293 -7.539 1.758 1.00 52.11 N ATOM 1008 CA VAL A 63 3.024 -6.278 1.589 1.00 43.55 C ATOM 1009 C VAL A 63 3.469 -6.097 0.130 1.00 34.43 C ATOM 1010 O VAL A 63 4.226 -6.908 -0.402 1.00 30.33 O ATOM 1011 CB VAL A 63 4.266 -6.217 2.514 1.00 75.40 C ATOM 1012 CG1 VAL A 63 4.992 -4.882 2.367 1.00 42.14 C ATOM 1013 CG2 VAL A 63 3.867 -6.462 3.969 1.00 23.34 C ATOM 0 H VAL A 63 2.871 -8.374 1.660 1.00 52.11 H new ATOM 0 HA VAL A 63 2.343 -5.472 1.862 1.00 43.55 H new ATOM 0 HB VAL A 63 4.953 -7.007 2.211 1.00 75.40 H new ATOM 0 HG11 VAL A 63 5.860 -4.865 3.027 1.00 42.14 H new ATOM 0 HG12 VAL A 63 5.319 -4.757 1.335 1.00 42.14 H new ATOM 0 HG13 VAL A 63 4.317 -4.069 2.635 1.00 42.14 H new ATOM 0 HG21 VAL A 63 4.753 -6.415 4.602 1.00 23.34 H new ATOM 0 HG22 VAL A 63 3.155 -5.699 4.284 1.00 23.34 H new ATOM 0 HG23 VAL A 63 3.408 -7.447 4.060 1.00 23.34 H new ATOM 1023 N VAL A 64 2.998 -5.029 -0.512 1.00 52.32 N ATOM 1024 CA VAL A 64 3.310 -4.774 -1.922 1.00 44.14 C ATOM 1025 C VAL A 64 4.375 -3.674 -2.092 1.00 2.01 C ATOM 1026 O VAL A 64 4.293 -2.602 -1.490 1.00 24.22 O ATOM 1027 CB VAL A 64 2.035 -4.389 -2.721 1.00 63.21 C ATOM 1028 CG1 VAL A 64 1.046 -5.555 -2.752 1.00 53.55 C ATOM 1029 CG2 VAL A 64 1.375 -3.137 -2.139 1.00 42.11 C ATOM 0 H VAL A 64 2.399 -4.325 -0.080 1.00 52.32 H new ATOM 0 HA VAL A 64 3.714 -5.705 -2.320 1.00 44.14 H new ATOM 0 HB VAL A 64 2.336 -4.164 -3.744 1.00 63.21 H new ATOM 0 HG11 VAL A 64 0.160 -5.265 -3.316 1.00 53.55 H new ATOM 0 HG12 VAL A 64 1.514 -6.416 -3.228 1.00 53.55 H new ATOM 0 HG13 VAL A 64 0.759 -5.815 -1.733 1.00 53.55 H new ATOM 0 HG21 VAL A 64 0.485 -2.892 -2.719 1.00 42.11 H new ATOM 0 HG22 VAL A 64 1.093 -3.323 -1.103 1.00 42.11 H new ATOM 0 HG23 VAL A 64 2.076 -2.303 -2.180 1.00 42.11 H new ATOM 1039 N GLU A 65 5.382 -3.961 -2.913 1.00 63.32 N ATOM 1040 CA GLU A 65 6.445 -2.997 -3.225 1.00 40.43 C ATOM 1041 C GLU A 65 5.975 -1.986 -4.285 1.00 24.31 C ATOM 1042 O GLU A 65 5.916 -2.303 -5.474 1.00 14.52 O ATOM 1043 CB GLU A 65 7.695 -3.743 -3.723 1.00 43.14 C ATOM 1044 CG GLU A 65 8.810 -2.839 -4.251 1.00 2.10 C ATOM 1045 CD GLU A 65 9.447 -1.965 -3.177 1.00 52.01 C ATOM 1046 OE1 GLU A 65 10.291 -2.474 -2.414 1.00 43.50 O ATOM 1047 OE2 GLU A 65 9.111 -0.764 -3.109 1.00 1.45 O ATOM 0 H GLU A 65 5.488 -4.861 -3.380 1.00 63.32 H new ATOM 0 HA GLU A 65 6.691 -2.447 -2.316 1.00 40.43 H new ATOM 0 HB2 GLU A 65 8.091 -4.346 -2.906 1.00 43.14 H new ATOM 0 HB3 GLU A 65 7.399 -4.432 -4.514 1.00 43.14 H new ATOM 0 HG2 GLU A 65 9.582 -3.458 -4.709 1.00 2.10 H new ATOM 0 HG3 GLU A 65 8.407 -2.199 -5.036 1.00 2.10 H new ATOM 1054 N THR A 66 5.630 -0.779 -3.848 1.00 34.32 N ATOM 1055 CA THR A 66 5.168 0.281 -4.758 1.00 20.21 C ATOM 1056 C THR A 66 6.291 1.280 -5.054 1.00 14.10 C ATOM 1057 O THR A 66 7.365 1.215 -4.457 1.00 21.03 O ATOM 1058 CB THR A 66 3.967 1.060 -4.167 1.00 64.31 C ATOM 1059 OG1 THR A 66 4.397 1.877 -3.067 1.00 10.20 O ATOM 1060 CG2 THR A 66 2.872 0.106 -3.698 1.00 10.24 C ATOM 0 H THR A 66 5.659 -0.503 -2.866 1.00 34.32 H new ATOM 0 HA THR A 66 4.858 -0.215 -5.678 1.00 20.21 H new ATOM 0 HB THR A 66 3.561 1.696 -4.954 1.00 64.31 H new ATOM 0 HG1 THR A 66 4.679 1.303 -2.324 1.00 10.20 H new ATOM 0 HG21 THR A 66 2.041 0.680 -3.288 1.00 10.24 H new ATOM 0 HG22 THR A 66 2.521 -0.488 -4.542 1.00 10.24 H new ATOM 0 HG23 THR A 66 3.271 -0.556 -2.929 1.00 10.24 H new ATOM 1068 N ASN A 67 6.044 2.210 -5.974 1.00 63.42 N ATOM 1069 CA ASN A 67 7.039 3.238 -6.311 1.00 32.20 C ATOM 1070 C ASN A 67 7.386 4.116 -5.091 1.00 32.14 C ATOM 1071 O ASN A 67 8.498 4.634 -4.981 1.00 53.20 O ATOM 1072 CB ASN A 67 6.548 4.109 -7.474 1.00 2.01 C ATOM 1073 CG ASN A 67 5.209 4.769 -7.194 1.00 52.11 C ATOM 1074 OD1 ASN A 67 4.351 4.214 -6.513 1.00 24.50 O ATOM 1075 ND2 ASN A 67 5.020 5.963 -7.713 1.00 52.43 N ATOM 0 H ASN A 67 5.172 2.277 -6.499 1.00 63.42 H new ATOM 0 HA ASN A 67 7.949 2.722 -6.619 1.00 32.20 H new ATOM 0 HB2 ASN A 67 7.290 4.879 -7.683 1.00 2.01 H new ATOM 0 HB3 ASN A 67 6.464 3.495 -8.371 1.00 2.01 H new ATOM 0 HD21 ASN A 67 4.141 6.455 -7.554 1.00 52.43 H new ATOM 0 HD22 ASN A 67 5.753 6.397 -8.274 1.00 52.43 H new ATOM 1082 N LEU A 68 6.428 4.272 -4.178 1.00 40.41 N ATOM 1083 CA LEU A 68 6.653 5.020 -2.937 1.00 52.54 C ATOM 1084 C LEU A 68 7.374 4.151 -1.889 1.00 14.41 C ATOM 1085 O LEU A 68 8.148 4.655 -1.072 1.00 21.34 O ATOM 1086 CB LEU A 68 5.315 5.523 -2.364 1.00 30.42 C ATOM 1087 CG LEU A 68 4.538 6.503 -3.259 1.00 70.32 C ATOM 1088 CD1 LEU A 68 3.225 6.919 -2.599 1.00 4.24 C ATOM 1089 CD2 LEU A 68 5.384 7.730 -3.582 1.00 43.51 C ATOM 0 H LEU A 68 5.487 3.891 -4.273 1.00 40.41 H new ATOM 0 HA LEU A 68 7.287 5.875 -3.173 1.00 52.54 H new ATOM 0 HB2 LEU A 68 4.679 4.661 -2.162 1.00 30.42 H new ATOM 0 HB3 LEU A 68 5.509 6.008 -1.407 1.00 30.42 H new ATOM 0 HG LEU A 68 4.305 5.991 -4.193 1.00 70.32 H new ATOM 0 HD11 LEU A 68 2.694 7.612 -3.251 1.00 4.24 H new ATOM 0 HD12 LEU A 68 2.608 6.037 -2.428 1.00 4.24 H new ATOM 0 HD13 LEU A 68 3.435 7.406 -1.646 1.00 4.24 H new ATOM 0 HD21 LEU A 68 4.813 8.409 -4.216 1.00 43.51 H new ATOM 0 HD22 LEU A 68 5.655 8.239 -2.657 1.00 43.51 H new ATOM 0 HD23 LEU A 68 6.289 7.421 -4.104 1.00 43.51 H new ATOM 1101 N GLY A 69 7.126 2.844 -1.925 1.00 31.41 N ATOM 1102 CA GLY A 69 7.709 1.942 -0.935 1.00 44.52 C ATOM 1103 C GLY A 69 6.811 0.749 -0.617 1.00 14.53 C ATOM 1104 O GLY A 69 5.877 0.448 -1.359 1.00 23.44 O ATOM 0 H GLY A 69 6.533 2.390 -2.620 1.00 31.41 H new ATOM 0 HA2 GLY A 69 8.669 1.580 -1.302 1.00 44.52 H new ATOM 0 HA3 GLY A 69 7.907 2.496 -0.018 1.00 44.52 H new ATOM 1108 N ASN A 70 7.082 0.079 0.499 1.00 52.23 N ATOM 1109 CA ASN A 70 6.330 -1.123 0.882 1.00 72.30 C ATOM 1110 C ASN A 70 4.992 -0.768 1.549 1.00 74.31 C ATOM 1111 O ASN A 70 4.952 -0.107 2.587 1.00 62.31 O ATOM 1112 CB ASN A 70 7.171 -1.991 1.819 1.00 50.34 C ATOM 1113 CG ASN A 70 8.515 -2.356 1.219 1.00 41.34 C ATOM 1114 OD1 ASN A 70 9.487 -2.536 1.933 1.00 52.01 O ATOM 1115 ND2 ASN A 70 8.582 -2.461 -0.095 1.00 30.10 N ATOM 0 H ASN A 70 7.815 0.344 1.157 1.00 52.23 H new ATOM 0 HA ASN A 70 6.109 -1.681 -0.028 1.00 72.30 H new ATOM 0 HB2 ASN A 70 7.328 -1.460 2.758 1.00 50.34 H new ATOM 0 HB3 ASN A 70 6.622 -2.903 2.055 1.00 50.34 H new ATOM 0 HD21 ASN A 70 9.467 -2.699 -0.543 1.00 30.10 H new ATOM 0 HD22 ASN A 70 7.749 -2.304 -0.662 1.00 30.10 H new ATOM 1122 N VAL A 71 3.899 -1.218 0.946 1.00 20.01 N ATOM 1123 CA VAL A 71 2.556 -0.933 1.452 1.00 5.33 C ATOM 1124 C VAL A 71 1.856 -2.212 1.947 1.00 62.43 C ATOM 1125 O VAL A 71 1.665 -3.159 1.184 1.00 62.32 O ATOM 1126 CB VAL A 71 1.692 -0.264 0.356 1.00 70.54 C ATOM 1127 CG1 VAL A 71 0.310 0.108 0.890 1.00 62.00 C ATOM 1128 CG2 VAL A 71 2.406 0.961 -0.214 1.00 65.13 C ATOM 0 H VAL A 71 3.914 -1.786 0.099 1.00 20.01 H new ATOM 0 HA VAL A 71 2.665 -0.251 2.295 1.00 5.33 H new ATOM 0 HB VAL A 71 1.550 -0.985 -0.449 1.00 70.54 H new ATOM 0 HG11 VAL A 71 -0.273 0.576 0.097 1.00 62.00 H new ATOM 0 HG12 VAL A 71 -0.201 -0.791 1.234 1.00 62.00 H new ATOM 0 HG13 VAL A 71 0.417 0.805 1.721 1.00 62.00 H new ATOM 0 HG21 VAL A 71 1.784 1.419 -0.983 1.00 65.13 H new ATOM 0 HG22 VAL A 71 2.586 1.681 0.584 1.00 65.13 H new ATOM 0 HG23 VAL A 71 3.358 0.657 -0.650 1.00 65.13 H new ATOM 1138 N ARG A 72 1.478 -2.241 3.225 1.00 52.42 N ATOM 1139 CA ARG A 72 0.790 -3.406 3.798 1.00 43.41 C ATOM 1140 C ARG A 72 -0.725 -3.317 3.582 1.00 4.13 C ATOM 1141 O ARG A 72 -1.387 -2.422 4.110 1.00 41.33 O ATOM 1142 CB ARG A 72 1.111 -3.544 5.293 1.00 43.21 C ATOM 1143 CG ARG A 72 0.370 -4.694 5.978 1.00 13.33 C ATOM 1144 CD ARG A 72 1.058 -5.136 7.267 1.00 73.11 C ATOM 1145 NE ARG A 72 2.232 -5.971 7.001 1.00 74.24 N ATOM 1146 CZ ARG A 72 3.413 -5.796 7.538 1.00 15.10 C ATOM 1147 NH1 ARG A 72 3.625 -4.847 8.396 1.00 1.33 N ATOM 1148 NH2 ARG A 72 4.380 -6.598 7.228 1.00 72.32 N ATOM 0 H ARG A 72 1.634 -1.477 3.883 1.00 52.42 H new ATOM 0 HA ARG A 72 1.153 -4.294 3.281 1.00 43.41 H new ATOM 0 HB2 ARG A 72 2.184 -3.693 5.413 1.00 43.21 H new ATOM 0 HB3 ARG A 72 0.860 -2.611 5.797 1.00 43.21 H new ATOM 0 HG2 ARG A 72 -0.651 -4.385 6.201 1.00 13.33 H new ATOM 0 HG3 ARG A 72 0.305 -5.540 5.294 1.00 13.33 H new ATOM 0 HD2 ARG A 72 1.359 -4.257 7.837 1.00 73.11 H new ATOM 0 HD3 ARG A 72 0.351 -5.690 7.884 1.00 73.11 H new ATOM 0 HE ARG A 72 2.121 -6.747 6.348 1.00 74.24 H new ATOM 0 HH11 ARG A 72 2.865 -4.222 8.663 1.00 1.33 H new ATOM 0 HH12 ARG A 72 4.552 -4.726 8.804 1.00 1.33 H new ATOM 0 HH21 ARG A 72 4.219 -7.360 6.569 1.00 72.32 H new ATOM 0 HH22 ARG A 72 5.303 -6.468 7.642 1.00 72.32 H new ATOM 1162 N VAL A 73 -1.264 -4.259 2.819 1.00 62.02 N ATOM 1163 CA VAL A 73 -2.684 -4.253 2.452 1.00 13.00 C ATOM 1164 C VAL A 73 -3.598 -4.497 3.667 1.00 60.43 C ATOM 1165 O VAL A 73 -3.643 -5.602 4.217 1.00 5.10 O ATOM 1166 CB VAL A 73 -2.985 -5.318 1.365 1.00 43.30 C ATOM 1167 CG1 VAL A 73 -4.459 -5.280 0.961 1.00 62.43 C ATOM 1168 CG2 VAL A 73 -2.081 -5.120 0.148 1.00 61.43 C ATOM 0 H VAL A 73 -0.738 -5.045 2.437 1.00 62.02 H new ATOM 0 HA VAL A 73 -2.895 -3.260 2.056 1.00 13.00 H new ATOM 0 HB VAL A 73 -2.776 -6.302 1.786 1.00 43.30 H new ATOM 0 HG11 VAL A 73 -4.647 -6.035 0.198 1.00 62.43 H new ATOM 0 HG12 VAL A 73 -5.081 -5.483 1.833 1.00 62.43 H new ATOM 0 HG13 VAL A 73 -4.702 -4.295 0.564 1.00 62.43 H new ATOM 0 HG21 VAL A 73 -2.309 -5.878 -0.602 1.00 61.43 H new ATOM 0 HG22 VAL A 73 -2.251 -4.129 -0.274 1.00 61.43 H new ATOM 0 HG23 VAL A 73 -1.038 -5.212 0.451 1.00 61.43 H new ATOM 1178 N THR A 74 -4.317 -3.455 4.080 1.00 33.35 N ATOM 1179 CA THR A 74 -5.289 -3.553 5.176 1.00 43.41 C ATOM 1180 C THR A 74 -6.661 -3.979 4.647 1.00 61.11 C ATOM 1181 O THR A 74 -7.212 -5.006 5.051 1.00 43.12 O ATOM 1182 CB THR A 74 -5.450 -2.201 5.913 1.00 15.00 C ATOM 1183 OG1 THR A 74 -5.831 -1.178 4.977 1.00 72.42 O ATOM 1184 CG2 THR A 74 -4.158 -1.795 6.612 1.00 31.03 C ATOM 0 H THR A 74 -4.246 -2.524 3.670 1.00 33.35 H new ATOM 0 HA THR A 74 -4.907 -4.300 5.872 1.00 43.41 H new ATOM 0 HB THR A 74 -6.227 -2.319 6.669 1.00 15.00 H new ATOM 0 HG1 THR A 74 -5.933 -0.325 5.448 1.00 72.42 H new ATOM 0 HG21 THR A 74 -4.303 -0.842 7.120 1.00 31.03 H new ATOM 0 HG22 THR A 74 -3.884 -2.557 7.342 1.00 31.03 H new ATOM 0 HG23 THR A 74 -3.361 -1.695 5.875 1.00 31.03 H new ATOM 1192 N SER A 75 -7.208 -3.175 3.744 1.00 45.54 N ATOM 1193 CA SER A 75 -8.497 -3.473 3.112 1.00 31.41 C ATOM 1194 C SER A 75 -8.306 -4.289 1.827 1.00 51.14 C ATOM 1195 O SER A 75 -7.742 -3.798 0.845 1.00 72.41 O ATOM 1196 CB SER A 75 -9.258 -2.178 2.796 1.00 20.14 C ATOM 1197 OG SER A 75 -9.522 -1.424 3.972 1.00 10.00 O ATOM 0 H SER A 75 -6.780 -2.305 3.428 1.00 45.54 H new ATOM 0 HA SER A 75 -9.081 -4.065 3.816 1.00 31.41 H new ATOM 0 HB2 SER A 75 -8.676 -1.574 2.100 1.00 20.14 H new ATOM 0 HB3 SER A 75 -10.198 -2.420 2.300 1.00 20.14 H new ATOM 0 HG SER A 75 -10.006 -0.606 3.734 1.00 10.00 H new ATOM 1284 N VAL A 82 -11.289 -0.685 -5.141 1.00 4.43 N ATOM 1285 CA VAL A 82 -9.844 -0.422 -5.122 1.00 1.31 C ATOM 1286 C VAL A 82 -9.154 -1.161 -3.953 1.00 3.31 C ATOM 1287 O VAL A 82 -9.819 -1.689 -3.055 1.00 42.44 O ATOM 1288 CB VAL A 82 -9.570 1.109 -5.018 1.00 31.01 C ATOM 1289 CG1 VAL A 82 -10.058 1.658 -3.677 1.00 60.42 C ATOM 1290 CG2 VAL A 82 -8.091 1.436 -5.246 1.00 50.23 C ATOM 0 HA VAL A 82 -9.427 -0.797 -6.057 1.00 1.31 H new ATOM 0 HB VAL A 82 -10.134 1.600 -5.811 1.00 31.01 H new ATOM 0 HG11 VAL A 82 -9.856 2.728 -3.627 1.00 60.42 H new ATOM 0 HG12 VAL A 82 -11.130 1.486 -3.582 1.00 60.42 H new ATOM 0 HG13 VAL A 82 -9.536 1.152 -2.865 1.00 60.42 H new ATOM 0 HG21 VAL A 82 -7.940 2.512 -5.166 1.00 50.23 H new ATOM 0 HG22 VAL A 82 -7.486 0.928 -4.495 1.00 50.23 H new ATOM 0 HG23 VAL A 82 -7.793 1.101 -6.240 1.00 50.23 H new ATOM 1300 N ILE A 83 -7.824 -1.221 -3.988 1.00 63.11 N ATOM 1301 CA ILE A 83 -7.029 -1.810 -2.900 1.00 31.05 C ATOM 1302 C ILE A 83 -6.510 -0.708 -1.955 1.00 32.13 C ATOM 1303 O ILE A 83 -6.182 0.389 -2.408 1.00 12.40 O ATOM 1304 CB ILE A 83 -5.820 -2.597 -3.468 1.00 21.53 C ATOM 1305 CG1 ILE A 83 -6.284 -3.566 -4.567 1.00 53.12 C ATOM 1306 CG2 ILE A 83 -5.096 -3.357 -2.352 1.00 11.22 C ATOM 1307 CD1 ILE A 83 -5.150 -4.244 -5.309 1.00 43.43 C ATOM 0 H ILE A 83 -7.265 -0.866 -4.764 1.00 63.11 H new ATOM 0 HA ILE A 83 -7.675 -2.492 -2.347 1.00 31.05 H new ATOM 0 HB ILE A 83 -5.119 -1.885 -3.905 1.00 21.53 H new ATOM 0 HG12 ILE A 83 -6.920 -4.330 -4.119 1.00 53.12 H new ATOM 0 HG13 ILE A 83 -6.898 -3.020 -5.283 1.00 53.12 H new ATOM 0 HG21 ILE A 83 -4.251 -3.902 -2.772 1.00 11.22 H new ATOM 0 HG22 ILE A 83 -4.736 -2.650 -1.605 1.00 11.22 H new ATOM 0 HG23 ILE A 83 -5.785 -4.060 -1.884 1.00 11.22 H new ATOM 0 HD11 ILE A 83 -5.559 -4.911 -6.068 1.00 43.43 H new ATOM 0 HD12 ILE A 83 -4.526 -3.489 -5.788 1.00 43.43 H new ATOM 0 HD13 ILE A 83 -4.548 -4.820 -4.606 1.00 43.43 H new ATOM 1319 N ASN A 84 -6.429 -0.995 -0.651 1.00 52.21 N ATOM 1320 CA ASN A 84 -5.983 0.005 0.338 1.00 23.53 C ATOM 1321 C ASN A 84 -4.972 -0.603 1.335 1.00 32.34 C ATOM 1322 O ASN A 84 -5.111 -1.758 1.744 1.00 33.11 O ATOM 1323 CB ASN A 84 -7.189 0.572 1.101 1.00 32.30 C ATOM 1324 CG ASN A 84 -8.283 1.084 0.177 1.00 32.23 C ATOM 1325 OD1 ASN A 84 -8.308 2.252 -0.194 1.00 33.02 O ATOM 1326 ND2 ASN A 84 -9.196 0.213 -0.209 1.00 11.43 N ATOM 0 H ASN A 84 -6.664 -1.904 -0.253 1.00 52.21 H new ATOM 0 HA ASN A 84 -5.486 0.810 -0.203 1.00 23.53 H new ATOM 0 HB2 ASN A 84 -7.600 -0.202 1.749 1.00 32.30 H new ATOM 0 HB3 ASN A 84 -6.855 1.384 1.747 1.00 32.30 H new ATOM 0 HD21 ASN A 84 -9.948 0.505 -0.833 1.00 11.43 H new ATOM 0 HD22 ASN A 84 -9.149 -0.753 0.116 1.00 11.43 H new ATOM 1333 N GLY A 85 -3.962 0.177 1.733 1.00 72.14 N ATOM 1334 CA GLY A 85 -2.943 -0.321 2.662 1.00 40.31 C ATOM 1335 C GLY A 85 -2.123 0.788 3.326 1.00 13.24 C ATOM 1336 O GLY A 85 -2.277 1.960 2.995 1.00 33.40 O ATOM 0 H GLY A 85 -3.829 1.142 1.432 1.00 72.14 H new ATOM 0 HA2 GLY A 85 -3.429 -0.915 3.436 1.00 40.31 H new ATOM 0 HA3 GLY A 85 -2.269 -0.988 2.125 1.00 40.31 H new ATOM 1340 N VAL A 86 -1.232 0.412 4.252 1.00 14.51 N ATOM 1341 CA VAL A 86 -0.422 1.389 5.007 1.00 12.14 C ATOM 1342 C VAL A 86 0.997 1.535 4.428 1.00 13.33 C ATOM 1343 O VAL A 86 1.594 0.561 3.972 1.00 65.31 O ATOM 1344 CB VAL A 86 -0.279 0.978 6.497 1.00 23.01 C ATOM 1345 CG1 VAL A 86 0.233 2.145 7.340 1.00 61.41 C ATOM 1346 CG2 VAL A 86 -1.591 0.432 7.046 1.00 51.42 C ATOM 0 H VAL A 86 -1.050 -0.561 4.500 1.00 14.51 H new ATOM 0 HA VAL A 86 -0.953 2.337 4.924 1.00 12.14 H new ATOM 0 HB VAL A 86 0.459 0.178 6.554 1.00 23.01 H new ATOM 0 HG11 VAL A 86 0.324 1.830 8.380 1.00 61.41 H new ATOM 0 HG12 VAL A 86 1.208 2.461 6.970 1.00 61.41 H new ATOM 0 HG13 VAL A 86 -0.468 2.977 7.273 1.00 61.41 H new ATOM 0 HG21 VAL A 86 -1.460 0.153 8.091 1.00 51.42 H new ATOM 0 HG22 VAL A 86 -2.364 1.197 6.969 1.00 51.42 H new ATOM 0 HG23 VAL A 86 -1.889 -0.445 6.471 1.00 51.42 H new ATOM 1356 N LEU A 87 1.535 2.754 4.471 1.00 4.21 N ATOM 1357 CA LEU A 87 2.918 3.011 4.050 1.00 22.10 C ATOM 1358 C LEU A 87 3.913 2.612 5.154 1.00 61.10 C ATOM 1359 O LEU A 87 4.028 3.290 6.174 1.00 40.52 O ATOM 1360 CB LEU A 87 3.097 4.498 3.696 1.00 43.25 C ATOM 1361 CG LEU A 87 4.487 4.895 3.159 1.00 31.51 C ATOM 1362 CD1 LEU A 87 4.821 4.117 1.888 1.00 11.11 C ATOM 1363 CD2 LEU A 87 4.553 6.403 2.907 1.00 32.10 C ATOM 0 H LEU A 87 1.035 3.583 4.793 1.00 4.21 H new ATOM 0 HA LEU A 87 3.122 2.405 3.168 1.00 22.10 H new ATOM 0 HB2 LEU A 87 2.349 4.768 2.950 1.00 43.25 H new ATOM 0 HB3 LEU A 87 2.888 5.092 4.586 1.00 43.25 H new ATOM 0 HG LEU A 87 5.231 4.641 3.914 1.00 31.51 H new ATOM 0 HD11 LEU A 87 5.806 4.414 1.528 1.00 11.11 H new ATOM 0 HD12 LEU A 87 4.821 3.049 2.105 1.00 11.11 H new ATOM 0 HD13 LEU A 87 4.075 4.332 1.123 1.00 11.11 H new ATOM 0 HD21 LEU A 87 5.541 6.666 2.528 1.00 32.10 H new ATOM 0 HD22 LEU A 87 3.797 6.683 2.173 1.00 32.10 H new ATOM 0 HD23 LEU A 87 4.368 6.936 3.840 1.00 32.10 H new ATOM 1375 N ILE A 88 4.623 1.504 4.952 1.00 22.31 N ATOM 1376 CA ILE A 88 5.614 1.031 5.927 1.00 44.41 C ATOM 1377 C ILE A 88 6.978 0.798 5.262 1.00 14.20 C ATOM 1378 O ILE A 88 7.147 1.013 4.060 1.00 25.12 O ATOM 1379 CB ILE A 88 5.154 -0.283 6.619 1.00 5.20 C ATOM 1380 CG1 ILE A 88 5.113 -1.435 5.599 1.00 64.01 C ATOM 1381 CG2 ILE A 88 3.790 -0.100 7.293 1.00 11.02 C ATOM 1382 CD1 ILE A 88 4.584 -2.739 6.158 1.00 65.22 C ATOM 0 H ILE A 88 4.534 0.915 4.124 1.00 22.31 H new ATOM 0 HA ILE A 88 5.709 1.812 6.681 1.00 44.41 H new ATOM 0 HB ILE A 88 5.876 -0.534 7.396 1.00 5.20 H new ATOM 0 HG12 ILE A 88 4.492 -1.136 4.755 1.00 64.01 H new ATOM 0 HG13 ILE A 88 6.119 -1.600 5.213 1.00 64.01 H new ATOM 0 HG21 ILE A 88 3.491 -1.034 7.769 1.00 11.02 H new ATOM 0 HG22 ILE A 88 3.858 0.686 8.045 1.00 11.02 H new ATOM 0 HG23 ILE A 88 3.049 0.178 6.544 1.00 11.02 H new ATOM 0 HD11 ILE A 88 4.588 -3.498 5.376 1.00 65.22 H new ATOM 0 HD12 ILE A 88 5.217 -3.065 6.983 1.00 65.22 H new ATOM 0 HD13 ILE A 88 3.565 -2.594 6.518 1.00 65.22 H new ATOM 1394 N ARG A 89 7.952 0.361 6.050 1.00 50.42 N ATOM 1395 CA ARG A 89 9.303 0.101 5.540 1.00 73.10 C ATOM 1396 C ARG A 89 9.806 -1.289 5.963 1.00 31.21 C ATOM 1397 O ARG A 89 10.469 -1.436 6.989 1.00 41.24 O ATOM 1398 CB ARG A 89 10.281 1.184 6.028 1.00 41.33 C ATOM 1399 CG ARG A 89 9.823 2.613 5.739 1.00 32.33 C ATOM 1400 CD ARG A 89 9.742 2.901 4.241 1.00 10.43 C ATOM 1401 NE ARG A 89 9.162 4.216 3.966 1.00 54.51 N ATOM 1402 CZ ARG A 89 9.483 4.972 2.951 1.00 51.20 C ATOM 1403 NH1 ARG A 89 10.399 4.606 2.114 1.00 51.12 N ATOM 1404 NH2 ARG A 89 8.883 6.104 2.779 1.00 31.20 N ATOM 0 H ARG A 89 7.837 0.177 7.047 1.00 50.42 H new ATOM 0 HA ARG A 89 9.254 0.128 4.451 1.00 73.10 H new ATOM 0 HB2 ARG A 89 10.426 1.070 7.102 1.00 41.33 H new ATOM 0 HB3 ARG A 89 11.250 1.022 5.557 1.00 41.33 H new ATOM 0 HG2 ARG A 89 8.846 2.778 6.192 1.00 32.33 H new ATOM 0 HG3 ARG A 89 10.514 3.315 6.206 1.00 32.33 H new ATOM 0 HD2 ARG A 89 10.740 2.847 3.807 1.00 10.43 H new ATOM 0 HD3 ARG A 89 9.142 2.131 3.756 1.00 10.43 H new ATOM 0 HE ARG A 89 8.456 4.567 4.614 1.00 54.51 H new ATOM 0 HH11 ARG A 89 10.881 3.716 2.242 1.00 51.12 H new ATOM 0 HH12 ARG A 89 10.639 5.207 1.326 1.00 51.12 H new ATOM 0 HH21 ARG A 89 8.162 6.404 3.435 1.00 31.20 H new ATOM 0 HH22 ARG A 89 9.131 6.697 1.987 1.00 31.20 H new