USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=7 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 74 THR OG1 : rot 180:sc= 0.0827 USER MOD Set 1.2: A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 29:sc= 0.186 USER MOD Single : A 26 ASN : amide:sc= -3.33! C(o=-3.3!,f=-3.4!) USER MOD Single : A 32 THR OG1 : rot -140:sc= -0.86 USER MOD Single : A 34 LYS NZ :NH3+ 165:sc= 1.12 (180deg=0.926) USER MOD Single : A 42 ASN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot -48:sc= 1.17 USER MOD Single : A 67 ASN : amide:sc= 0.666 K(o=0.67,f=-4.8!) USER MOD Single : A 70 ASN : amide:sc= 0.267 K(o=0.27,f=-7.6!) USER MOD Single : A 84 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 366 N THR A 23 -2.670 -1.411 -12.502 1.00 32.33 N ATOM 367 CA THR A 23 -2.451 -1.885 -11.127 1.00 40.12 C ATOM 368 C THR A 23 -2.227 -0.705 -10.173 1.00 51.41 C ATOM 369 O THR A 23 -1.209 -0.019 -10.253 1.00 23.22 O ATOM 370 CB THR A 23 -1.227 -2.830 -11.057 1.00 51.23 C ATOM 371 OG1 THR A 23 -1.316 -3.829 -12.087 1.00 54.12 O ATOM 372 CG2 THR A 23 -1.123 -3.512 -9.698 1.00 64.01 C ATOM 0 HA THR A 23 -3.344 -2.431 -10.823 1.00 40.12 H new ATOM 0 HB THR A 23 -0.333 -2.224 -11.205 1.00 51.23 H new ATOM 0 HG1 THR A 23 -1.818 -3.470 -12.849 1.00 54.12 H new ATOM 0 HG21 THR A 23 -0.252 -4.168 -9.686 1.00 64.01 H new ATOM 0 HG22 THR A 23 -1.020 -2.757 -8.919 1.00 64.01 H new ATOM 0 HG23 THR A 23 -2.023 -4.100 -9.516 1.00 64.01 H new ATOM 380 N ARG A 24 -3.158 -0.490 -9.250 1.00 34.42 N ATOM 381 CA ARG A 24 -3.120 0.697 -8.392 1.00 50.31 C ATOM 382 C ARG A 24 -3.703 0.417 -6.996 1.00 12.23 C ATOM 383 O ARG A 24 -4.533 -0.473 -6.825 1.00 31.12 O ATOM 384 CB ARG A 24 -3.890 1.829 -9.085 1.00 2.42 C ATOM 385 CG ARG A 24 -3.697 3.203 -8.460 1.00 32.43 C ATOM 386 CD ARG A 24 -4.316 4.294 -9.325 1.00 50.10 C ATOM 387 NE ARG A 24 -3.764 4.287 -10.682 1.00 10.23 N ATOM 388 CZ ARG A 24 -4.319 4.879 -11.703 1.00 52.21 C ATOM 389 NH1 ARG A 24 -5.430 5.527 -11.563 1.00 74.12 N ATOM 390 NH2 ARG A 24 -3.759 4.815 -12.866 1.00 63.24 N ATOM 0 H ARG A 24 -3.945 -1.115 -9.074 1.00 34.42 H new ATOM 0 HA ARG A 24 -2.080 0.989 -8.243 1.00 50.31 H new ATOM 0 HB2 ARG A 24 -3.582 1.873 -10.130 1.00 2.42 H new ATOM 0 HB3 ARG A 24 -4.953 1.586 -9.076 1.00 2.42 H new ATOM 0 HG2 ARG A 24 -4.149 3.221 -7.468 1.00 32.43 H new ATOM 0 HG3 ARG A 24 -2.633 3.399 -8.329 1.00 32.43 H new ATOM 0 HD2 ARG A 24 -5.396 4.154 -9.371 1.00 50.10 H new ATOM 0 HD3 ARG A 24 -4.140 5.267 -8.865 1.00 50.10 H new ATOM 0 HE ARG A 24 -2.889 3.787 -10.838 1.00 10.23 H new ATOM 0 HH11 ARG A 24 -5.879 5.578 -10.649 1.00 74.12 H new ATOM 0 HH12 ARG A 24 -5.857 5.987 -12.367 1.00 74.12 H new ATOM 0 HH21 ARG A 24 -2.885 4.302 -12.984 1.00 63.24 H new ATOM 0 HH22 ARG A 24 -4.191 5.277 -13.666 1.00 63.24 H new ATOM 404 N ILE A 25 -3.258 1.187 -6.004 1.00 30.34 N ATOM 405 CA ILE A 25 -3.684 1.000 -4.614 1.00 42.34 C ATOM 406 C ILE A 25 -3.702 2.334 -3.841 1.00 62.31 C ATOM 407 O ILE A 25 -2.884 3.222 -4.090 1.00 61.35 O ATOM 408 CB ILE A 25 -2.750 -0.007 -3.884 1.00 33.25 C ATOM 409 CG1 ILE A 25 -3.220 -0.248 -2.439 1.00 73.23 C ATOM 410 CG2 ILE A 25 -1.303 0.489 -3.905 1.00 64.22 C ATOM 411 CD1 ILE A 25 -2.403 -1.284 -1.692 1.00 62.05 C ATOM 0 H ILE A 25 -2.597 1.953 -6.137 1.00 30.34 H new ATOM 0 HA ILE A 25 -4.698 0.602 -4.640 1.00 42.34 H new ATOM 0 HB ILE A 25 -2.797 -0.957 -4.416 1.00 33.25 H new ATOM 0 HG12 ILE A 25 -3.181 0.694 -1.893 1.00 73.23 H new ATOM 0 HG13 ILE A 25 -4.263 -0.564 -2.455 1.00 73.23 H new ATOM 0 HG21 ILE A 25 -0.665 -0.229 -3.390 1.00 64.22 H new ATOM 0 HG22 ILE A 25 -0.970 0.595 -4.937 1.00 64.22 H new ATOM 0 HG23 ILE A 25 -1.242 1.455 -3.403 1.00 64.22 H new ATOM 0 HD11 ILE A 25 -2.796 -1.398 -0.682 1.00 62.05 H new ATOM 0 HD12 ILE A 25 -2.462 -2.239 -2.214 1.00 62.05 H new ATOM 0 HD13 ILE A 25 -1.363 -0.961 -1.643 1.00 62.05 H new ATOM 423 N ASN A 26 -4.644 2.470 -2.911 1.00 52.13 N ATOM 424 CA ASN A 26 -4.727 3.652 -2.048 1.00 72.14 C ATOM 425 C ASN A 26 -3.986 3.395 -0.732 1.00 63.35 C ATOM 426 O ASN A 26 -4.401 2.559 0.076 1.00 42.25 O ATOM 427 CB ASN A 26 -6.190 4.014 -1.777 1.00 71.44 C ATOM 428 CG ASN A 26 -6.938 4.331 -3.054 1.00 72.54 C ATOM 429 OD1 ASN A 26 -7.015 5.474 -3.477 1.00 21.24 O ATOM 430 ND2 ASN A 26 -7.486 3.315 -3.687 1.00 43.23 N ATOM 0 H ASN A 26 -5.367 1.773 -2.733 1.00 52.13 H new ATOM 0 HA ASN A 26 -4.254 4.492 -2.557 1.00 72.14 H new ATOM 0 HB2 ASN A 26 -6.680 3.186 -1.265 1.00 71.44 H new ATOM 0 HB3 ASN A 26 -6.234 4.873 -1.108 1.00 71.44 H new ATOM 0 HD21 ASN A 26 -7.993 3.471 -4.558 1.00 43.23 H new ATOM 0 HD22 ASN A 26 -7.403 2.372 -3.306 1.00 43.23 H new ATOM 437 N VAL A 27 -2.888 4.110 -0.533 1.00 43.21 N ATOM 438 CA VAL A 27 -1.999 3.877 0.607 1.00 40.22 C ATOM 439 C VAL A 27 -2.197 4.923 1.717 1.00 72.54 C ATOM 440 O VAL A 27 -2.204 6.126 1.461 1.00 44.03 O ATOM 441 CB VAL A 27 -0.522 3.905 0.147 1.00 54.41 C ATOM 442 CG1 VAL A 27 0.419 3.507 1.281 1.00 51.44 C ATOM 443 CG2 VAL A 27 -0.320 3.009 -1.074 1.00 13.44 C ATOM 0 H VAL A 27 -2.586 4.864 -1.150 1.00 43.21 H new ATOM 0 HA VAL A 27 -2.249 2.896 1.012 1.00 40.22 H new ATOM 0 HB VAL A 27 -0.278 4.928 -0.138 1.00 54.41 H new ATOM 0 HG11 VAL A 27 1.449 3.536 0.926 1.00 51.44 H new ATOM 0 HG12 VAL A 27 0.302 4.202 2.112 1.00 51.44 H new ATOM 0 HG13 VAL A 27 0.179 2.498 1.616 1.00 51.44 H new ATOM 0 HG21 VAL A 27 0.725 3.043 -1.381 1.00 13.44 H new ATOM 0 HG22 VAL A 27 -0.591 1.984 -0.822 1.00 13.44 H new ATOM 0 HG23 VAL A 27 -0.950 3.360 -1.891 1.00 13.44 H new ATOM 453 N VAL A 28 -2.346 4.456 2.954 1.00 45.43 N ATOM 454 CA VAL A 28 -2.471 5.353 4.107 1.00 54.54 C ATOM 455 C VAL A 28 -1.109 5.572 4.780 1.00 22.31 C ATOM 456 O VAL A 28 -0.463 4.624 5.233 1.00 32.15 O ATOM 457 CB VAL A 28 -3.473 4.805 5.152 1.00 52.14 C ATOM 458 CG1 VAL A 28 -3.645 5.792 6.314 1.00 13.21 C ATOM 459 CG2 VAL A 28 -4.816 4.499 4.495 1.00 64.35 C ATOM 0 H VAL A 28 -2.383 3.464 3.187 1.00 45.43 H new ATOM 0 HA VAL A 28 -2.847 6.304 3.729 1.00 54.54 H new ATOM 0 HB VAL A 28 -3.071 3.877 5.558 1.00 52.14 H new ATOM 0 HG11 VAL A 28 -4.354 5.385 7.035 1.00 13.21 H new ATOM 0 HG12 VAL A 28 -2.683 5.952 6.801 1.00 13.21 H new ATOM 0 HG13 VAL A 28 -4.021 6.741 5.932 1.00 13.21 H new ATOM 0 HG21 VAL A 28 -5.508 4.115 5.244 1.00 64.35 H new ATOM 0 HG22 VAL A 28 -5.223 5.411 4.058 1.00 64.35 H new ATOM 0 HG23 VAL A 28 -4.677 3.753 3.713 1.00 64.35 H new ATOM 469 N ASP A 29 -0.682 6.826 4.832 1.00 22.21 N ATOM 470 CA ASP A 29 0.603 7.193 5.426 1.00 34.35 C ATOM 471 C ASP A 29 0.516 7.210 6.970 1.00 1.31 C ATOM 472 O ASP A 29 -0.230 8.007 7.545 1.00 53.33 O ATOM 473 CB ASP A 29 1.016 8.576 4.895 1.00 72.45 C ATOM 474 CG ASP A 29 2.474 8.919 5.151 1.00 42.51 C ATOM 475 OD1 ASP A 29 2.978 8.631 6.252 1.00 73.15 O ATOM 476 OD2 ASP A 29 3.111 9.507 4.252 1.00 42.13 O ATOM 0 H ASP A 29 -1.212 7.617 4.466 1.00 22.21 H new ATOM 0 HA ASP A 29 1.352 6.452 5.148 1.00 34.35 H new ATOM 0 HB2 ASP A 29 0.826 8.615 3.822 1.00 72.45 H new ATOM 0 HB3 ASP A 29 0.387 9.336 5.358 1.00 72.45 H new ATOM 481 N PRO A 30 1.274 6.335 7.666 1.00 44.21 N ATOM 482 CA PRO A 30 1.279 6.282 9.138 1.00 11.12 C ATOM 483 C PRO A 30 2.161 7.376 9.776 1.00 52.32 C ATOM 484 O PRO A 30 2.034 7.678 10.967 1.00 41.21 O ATOM 485 CB PRO A 30 1.852 4.888 9.415 1.00 4.41 C ATOM 486 CG PRO A 30 2.801 4.658 8.291 1.00 55.53 C ATOM 487 CD PRO A 30 2.183 5.323 7.082 1.00 74.04 C ATOM 0 HA PRO A 30 0.290 6.455 9.563 1.00 11.12 H new ATOM 0 HB2 PRO A 30 2.359 4.849 10.379 1.00 4.41 H new ATOM 0 HB3 PRO A 30 1.068 4.131 9.436 1.00 4.41 H new ATOM 0 HG2 PRO A 30 3.780 5.084 8.513 1.00 55.53 H new ATOM 0 HG3 PRO A 30 2.949 3.592 8.117 1.00 55.53 H new ATOM 0 HD2 PRO A 30 2.940 5.783 6.447 1.00 74.04 H new ATOM 0 HD3 PRO A 30 1.641 4.607 6.464 1.00 74.04 H new ATOM 495 N GLU A 31 3.048 7.970 8.978 1.00 53.23 N ATOM 496 CA GLU A 31 3.957 9.017 9.460 1.00 32.20 C ATOM 497 C GLU A 31 3.316 10.416 9.356 1.00 40.13 C ATOM 498 O GLU A 31 3.437 11.237 10.270 1.00 14.43 O ATOM 499 CB GLU A 31 5.269 8.992 8.655 1.00 31.51 C ATOM 500 CG GLU A 31 6.051 7.682 8.759 1.00 23.43 C ATOM 501 CD GLU A 31 6.659 7.458 10.136 1.00 4.42 C ATOM 502 OE1 GLU A 31 7.734 8.035 10.421 1.00 24.04 O ATOM 503 OE2 GLU A 31 6.068 6.708 10.942 1.00 55.23 O ATOM 0 H GLU A 31 3.159 7.744 7.989 1.00 53.23 H new ATOM 0 HA GLU A 31 4.166 8.814 10.510 1.00 32.20 H new ATOM 0 HB2 GLU A 31 5.041 9.182 7.606 1.00 31.51 H new ATOM 0 HB3 GLU A 31 5.905 9.809 8.996 1.00 31.51 H new ATOM 0 HG2 GLU A 31 5.388 6.850 8.521 1.00 23.43 H new ATOM 0 HG3 GLU A 31 6.845 7.680 8.013 1.00 23.43 H new ATOM 510 N THR A 32 2.649 10.689 8.235 1.00 74.34 N ATOM 511 CA THR A 32 2.043 12.015 7.993 1.00 71.23 C ATOM 512 C THR A 32 0.511 11.998 8.129 1.00 13.02 C ATOM 513 O THR A 32 -0.102 13.023 8.436 1.00 22.42 O ATOM 514 CB THR A 32 2.412 12.563 6.591 1.00 62.32 C ATOM 515 OG1 THR A 32 1.729 11.822 5.565 1.00 52.45 O ATOM 516 CG2 THR A 32 3.919 12.487 6.354 1.00 22.03 C ATOM 0 H THR A 32 2.510 10.019 7.478 1.00 74.34 H new ATOM 0 HA THR A 32 2.453 12.669 8.762 1.00 71.23 H new ATOM 0 HB THR A 32 2.101 13.607 6.550 1.00 62.32 H new ATOM 0 HG1 THR A 32 2.334 11.678 4.808 1.00 52.45 H new ATOM 0 HG21 THR A 32 4.152 12.877 5.363 1.00 22.03 H new ATOM 0 HG22 THR A 32 4.436 13.080 7.108 1.00 22.03 H new ATOM 0 HG23 THR A 32 4.246 11.449 6.421 1.00 22.03 H new ATOM 524 N GLY A 33 -0.108 10.842 7.887 1.00 34.11 N ATOM 525 CA GLY A 33 -1.559 10.711 8.049 1.00 30.42 C ATOM 526 C GLY A 33 -2.366 11.040 6.791 1.00 70.35 C ATOM 527 O GLY A 33 -3.580 11.256 6.865 1.00 40.12 O ATOM 0 H GLY A 33 0.365 9.991 7.582 1.00 34.11 H new ATOM 0 HA2 GLY A 33 -1.788 9.691 8.357 1.00 30.42 H new ATOM 0 HA3 GLY A 33 -1.883 11.368 8.856 1.00 30.42 H new ATOM 531 N LYS A 34 -1.706 11.082 5.635 1.00 74.40 N ATOM 532 CA LYS A 34 -2.400 11.334 4.363 1.00 70.31 C ATOM 533 C LYS A 34 -2.706 10.023 3.622 1.00 14.24 C ATOM 534 O LYS A 34 -1.919 9.076 3.665 1.00 61.30 O ATOM 535 CB LYS A 34 -1.560 12.245 3.450 1.00 23.24 C ATOM 536 CG LYS A 34 -0.280 11.593 2.922 1.00 31.01 C ATOM 537 CD LYS A 34 0.359 12.411 1.803 1.00 73.51 C ATOM 538 CE LYS A 34 1.608 11.731 1.250 1.00 32.04 C ATOM 539 NZ LYS A 34 2.156 12.445 0.063 1.00 64.13 N ATOM 0 H LYS A 34 -0.699 10.946 5.547 1.00 74.40 H new ATOM 0 HA LYS A 34 -3.340 11.831 4.605 1.00 70.31 H new ATOM 0 HB2 LYS A 34 -2.172 12.556 2.603 1.00 23.24 H new ATOM 0 HB3 LYS A 34 -1.295 13.148 4.001 1.00 23.24 H new ATOM 0 HG2 LYS A 34 0.432 11.478 3.739 1.00 31.01 H new ATOM 0 HG3 LYS A 34 -0.508 10.592 2.555 1.00 31.01 H new ATOM 0 HD2 LYS A 34 -0.363 12.555 0.999 1.00 73.51 H new ATOM 0 HD3 LYS A 34 0.619 13.401 2.179 1.00 73.51 H new ATOM 0 HE2 LYS A 34 2.370 11.685 2.028 1.00 32.04 H new ATOM 0 HE3 LYS A 34 1.370 10.703 0.976 1.00 32.04 H new ATOM 0 HZ1 LYS A 34 3.124 12.114 -0.125 1.00 64.13 H new ATOM 0 HZ2 LYS A 34 1.557 12.253 -0.765 1.00 64.13 H new ATOM 0 HZ3 LYS A 34 2.171 13.468 0.249 1.00 64.13 H new ATOM 553 N VAL A 35 -3.853 9.964 2.951 1.00 23.54 N ATOM 554 CA VAL A 35 -4.157 8.840 2.063 1.00 64.43 C ATOM 555 C VAL A 35 -3.623 9.130 0.650 1.00 10.32 C ATOM 556 O VAL A 35 -4.241 9.862 -0.129 1.00 22.41 O ATOM 557 CB VAL A 35 -5.677 8.534 2.002 1.00 21.25 C ATOM 558 CG1 VAL A 35 -5.958 7.357 1.065 1.00 71.01 C ATOM 559 CG2 VAL A 35 -6.224 8.259 3.406 1.00 2.52 C ATOM 0 H VAL A 35 -4.584 10.674 3.003 1.00 23.54 H new ATOM 0 HA VAL A 35 -3.663 7.958 2.471 1.00 64.43 H new ATOM 0 HB VAL A 35 -6.188 9.409 1.602 1.00 21.25 H new ATOM 0 HG11 VAL A 35 -7.030 7.161 1.038 1.00 71.01 H new ATOM 0 HG12 VAL A 35 -5.608 7.599 0.061 1.00 71.01 H new ATOM 0 HG13 VAL A 35 -5.436 6.471 1.427 1.00 71.01 H new ATOM 0 HG21 VAL A 35 -7.291 8.046 3.345 1.00 2.52 H new ATOM 0 HG22 VAL A 35 -5.707 7.401 3.836 1.00 2.52 H new ATOM 0 HG23 VAL A 35 -6.064 9.133 4.037 1.00 2.52 H new ATOM 569 N GLU A 36 -2.451 8.582 0.348 1.00 44.44 N ATOM 570 CA GLU A 36 -1.771 8.826 -0.928 1.00 62.11 C ATOM 571 C GLU A 36 -1.967 7.646 -1.888 1.00 32.35 C ATOM 572 O GLU A 36 -1.892 6.488 -1.484 1.00 35.43 O ATOM 573 CB GLU A 36 -0.273 9.058 -0.678 1.00 1.23 C ATOM 574 CG GLU A 36 0.529 9.392 -1.933 1.00 35.51 C ATOM 575 CD GLU A 36 0.076 10.682 -2.596 1.00 31.22 C ATOM 576 OE1 GLU A 36 0.395 11.767 -2.065 1.00 43.33 O ATOM 577 OE2 GLU A 36 -0.609 10.620 -3.641 1.00 24.44 O ATOM 0 H GLU A 36 -1.944 7.958 0.975 1.00 44.44 H new ATOM 0 HA GLU A 36 -2.205 9.714 -1.388 1.00 62.11 H new ATOM 0 HB2 GLU A 36 -0.158 9.870 0.039 1.00 1.23 H new ATOM 0 HB3 GLU A 36 0.149 8.165 -0.218 1.00 1.23 H new ATOM 0 HG2 GLU A 36 1.584 9.474 -1.673 1.00 35.51 H new ATOM 0 HG3 GLU A 36 0.439 8.572 -2.645 1.00 35.51 H new ATOM 584 N ILE A 37 -2.208 7.939 -3.161 1.00 53.43 N ATOM 585 CA ILE A 37 -2.438 6.887 -4.152 1.00 55.34 C ATOM 586 C ILE A 37 -1.132 6.477 -4.849 1.00 54.35 C ATOM 587 O ILE A 37 -0.398 7.318 -5.369 1.00 43.14 O ATOM 588 CB ILE A 37 -3.470 7.327 -5.220 1.00 22.32 C ATOM 589 CG1 ILE A 37 -4.798 7.720 -4.550 1.00 23.03 C ATOM 590 CG2 ILE A 37 -3.692 6.214 -6.247 1.00 64.43 C ATOM 591 CD1 ILE A 37 -5.880 8.141 -5.524 1.00 62.13 C ATOM 0 H ILE A 37 -2.250 8.888 -3.532 1.00 53.43 H new ATOM 0 HA ILE A 37 -2.835 6.030 -3.609 1.00 55.34 H new ATOM 0 HB ILE A 37 -3.076 8.198 -5.743 1.00 22.32 H new ATOM 0 HG12 ILE A 37 -5.160 6.876 -3.963 1.00 23.03 H new ATOM 0 HG13 ILE A 37 -4.613 8.537 -3.853 1.00 23.03 H new ATOM 0 HG21 ILE A 37 -4.420 6.543 -6.988 1.00 64.43 H new ATOM 0 HG22 ILE A 37 -2.749 5.983 -6.742 1.00 64.43 H new ATOM 0 HG23 ILE A 37 -4.065 5.323 -5.743 1.00 64.43 H new ATOM 0 HD11 ILE A 37 -6.784 8.402 -4.973 1.00 62.13 H new ATOM 0 HD12 ILE A 37 -5.540 9.005 -6.094 1.00 62.13 H new ATOM 0 HD13 ILE A 37 -6.096 7.319 -6.206 1.00 62.13 H new ATOM 603 N ALA A 38 -0.853 5.178 -4.854 1.00 32.31 N ATOM 604 CA ALA A 38 0.336 4.637 -5.517 1.00 53.52 C ATOM 605 C ALA A 38 -0.029 3.452 -6.418 1.00 52.33 C ATOM 606 O ALA A 38 -1.081 2.839 -6.261 1.00 44.10 O ATOM 607 CB ALA A 38 1.369 4.207 -4.481 1.00 41.42 C ATOM 0 H ALA A 38 -1.437 4.473 -4.404 1.00 32.31 H new ATOM 0 HA ALA A 38 0.763 5.423 -6.140 1.00 53.52 H new ATOM 0 HB1 ALA A 38 2.247 3.807 -4.987 1.00 41.42 H new ATOM 0 HB2 ALA A 38 1.659 5.067 -3.877 1.00 41.42 H new ATOM 0 HB3 ALA A 38 0.940 3.439 -3.837 1.00 41.42 H new ATOM 613 N GLU A 39 0.839 3.133 -7.368 1.00 62.21 N ATOM 614 CA GLU A 39 0.623 1.980 -8.243 1.00 15.45 C ATOM 615 C GLU A 39 1.617 0.861 -7.911 1.00 33.14 C ATOM 616 O GLU A 39 2.812 1.110 -7.723 1.00 23.33 O ATOM 617 CB GLU A 39 0.728 2.403 -9.715 1.00 61.44 C ATOM 618 CG GLU A 39 -0.252 3.516 -10.081 1.00 64.24 C ATOM 619 CD GLU A 39 -0.340 3.775 -11.575 1.00 41.55 C ATOM 620 OE1 GLU A 39 0.641 4.279 -12.157 1.00 32.03 O ATOM 621 OE2 GLU A 39 -1.397 3.488 -12.176 1.00 41.44 O ATOM 0 H GLU A 39 1.697 3.651 -7.555 1.00 62.21 H new ATOM 0 HA GLU A 39 -0.382 1.592 -8.075 1.00 15.45 H new ATOM 0 HB2 GLU A 39 1.745 2.738 -9.921 1.00 61.44 H new ATOM 0 HB3 GLU A 39 0.543 1.538 -10.351 1.00 61.44 H new ATOM 0 HG2 GLU A 39 -1.242 3.256 -9.706 1.00 64.24 H new ATOM 0 HG3 GLU A 39 0.049 4.435 -9.578 1.00 64.24 H new ATOM 628 N ILE A 40 1.118 -0.369 -7.826 1.00 62.10 N ATOM 629 CA ILE A 40 1.931 -1.495 -7.359 1.00 65.32 C ATOM 630 C ILE A 40 2.993 -1.907 -8.391 1.00 53.41 C ATOM 631 O ILE A 40 2.680 -2.409 -9.472 1.00 41.14 O ATOM 632 CB ILE A 40 1.049 -2.718 -6.997 1.00 42.12 C ATOM 633 CG1 ILE A 40 0.003 -2.322 -5.941 1.00 4.42 C ATOM 634 CG2 ILE A 40 1.912 -3.876 -6.495 1.00 45.11 C ATOM 635 CD1 ILE A 40 -0.935 -3.446 -5.550 1.00 72.44 C ATOM 0 H ILE A 40 0.159 -0.614 -8.073 1.00 62.10 H new ATOM 0 HA ILE A 40 2.445 -1.153 -6.461 1.00 65.32 H new ATOM 0 HB ILE A 40 0.528 -3.050 -7.895 1.00 42.12 H new ATOM 0 HG12 ILE A 40 0.519 -1.966 -5.049 1.00 4.42 H new ATOM 0 HG13 ILE A 40 -0.586 -1.488 -6.323 1.00 4.42 H new ATOM 0 HG21 ILE A 40 1.274 -4.724 -6.246 1.00 45.11 H new ATOM 0 HG22 ILE A 40 2.617 -4.168 -7.273 1.00 45.11 H new ATOM 0 HG23 ILE A 40 2.461 -3.562 -5.607 1.00 45.11 H new ATOM 0 HD11 ILE A 40 -1.642 -3.087 -4.802 1.00 72.44 H new ATOM 0 HD12 ILE A 40 -1.480 -3.788 -6.430 1.00 72.44 H new ATOM 0 HD13 ILE A 40 -0.359 -4.274 -5.136 1.00 72.44 H new ATOM 647 N ARG A 41 4.250 -1.702 -8.018 1.00 12.25 N ATOM 648 CA ARG A 41 5.399 -2.025 -8.866 1.00 31.22 C ATOM 649 C ARG A 41 5.690 -3.534 -8.818 1.00 25.23 C ATOM 650 O ARG A 41 6.054 -4.143 -9.823 1.00 22.31 O ATOM 651 CB ARG A 41 6.611 -1.198 -8.375 1.00 64.22 C ATOM 652 CG ARG A 41 7.832 -1.167 -9.304 1.00 14.04 C ATOM 653 CD ARG A 41 8.855 -2.265 -8.998 1.00 55.24 C ATOM 654 NE ARG A 41 8.594 -3.502 -9.729 1.00 12.44 N ATOM 655 CZ ARG A 41 9.266 -4.606 -9.558 1.00 22.15 C ATOM 656 NH1 ARG A 41 10.140 -4.707 -8.609 1.00 5.33 N ATOM 657 NH2 ARG A 41 9.035 -5.625 -10.316 1.00 73.01 N ATOM 0 H ARG A 41 4.506 -1.305 -7.114 1.00 12.25 H new ATOM 0 HA ARG A 41 5.189 -1.772 -9.905 1.00 31.22 H new ATOM 0 HB2 ARG A 41 6.281 -0.173 -8.209 1.00 64.22 H new ATOM 0 HB3 ARG A 41 6.926 -1.592 -7.409 1.00 64.22 H new ATOM 0 HG2 ARG A 41 7.497 -1.270 -10.336 1.00 14.04 H new ATOM 0 HG3 ARG A 41 8.318 -0.195 -9.222 1.00 14.04 H new ATOM 0 HD2 ARG A 41 9.853 -1.905 -9.247 1.00 55.24 H new ATOM 0 HD3 ARG A 41 8.849 -2.473 -7.928 1.00 55.24 H new ATOM 0 HE ARG A 41 7.840 -3.502 -10.416 1.00 12.44 H new ATOM 0 HH11 ARG A 41 10.309 -3.918 -7.985 1.00 5.33 H new ATOM 0 HH12 ARG A 41 10.660 -5.576 -8.485 1.00 5.33 H new ATOM 0 HH21 ARG A 41 8.327 -5.566 -11.048 1.00 73.01 H new ATOM 0 HH22 ARG A 41 9.560 -6.489 -10.183 1.00 73.01 H new ATOM 671 N ASN A 42 5.515 -4.125 -7.634 1.00 4.32 N ATOM 672 CA ASN A 42 5.709 -5.567 -7.431 1.00 50.20 C ATOM 673 C ASN A 42 4.639 -6.127 -6.476 1.00 64.41 C ATOM 674 O ASN A 42 4.546 -5.702 -5.325 1.00 0.45 O ATOM 675 CB ASN A 42 7.109 -5.832 -6.865 1.00 1.54 C ATOM 676 CG ASN A 42 7.425 -7.313 -6.771 1.00 54.04 C ATOM 677 OD1 ASN A 42 6.964 -8.111 -7.580 1.00 35.32 O ATOM 678 ND2 ASN A 42 8.213 -7.697 -5.786 1.00 24.22 N ATOM 0 H ASN A 42 5.236 -3.623 -6.791 1.00 4.32 H new ATOM 0 HA ASN A 42 5.612 -6.070 -8.393 1.00 50.20 H new ATOM 0 HB2 ASN A 42 7.851 -5.344 -7.497 1.00 1.54 H new ATOM 0 HB3 ASN A 42 7.189 -5.383 -5.875 1.00 1.54 H new ATOM 0 HD21 ASN A 42 8.455 -8.682 -5.681 1.00 24.22 H new ATOM 0 HD22 ASN A 42 8.581 -7.009 -5.129 1.00 24.22 H new ATOM 685 N VAL A 43 3.832 -7.072 -6.961 1.00 4.21 N ATOM 686 CA VAL A 43 2.727 -7.637 -6.167 1.00 63.15 C ATOM 687 C VAL A 43 3.217 -8.600 -5.073 1.00 11.02 C ATOM 688 O VAL A 43 2.554 -8.776 -4.053 1.00 25.34 O ATOM 689 CB VAL A 43 1.696 -8.372 -7.063 1.00 1.42 C ATOM 690 CG1 VAL A 43 1.027 -7.397 -8.027 1.00 64.13 C ATOM 691 CG2 VAL A 43 2.356 -9.521 -7.822 1.00 43.20 C ATOM 0 H VAL A 43 3.918 -7.465 -7.898 1.00 4.21 H new ATOM 0 HA VAL A 43 2.247 -6.785 -5.686 1.00 63.15 H new ATOM 0 HB VAL A 43 0.925 -8.794 -6.418 1.00 1.42 H new ATOM 0 HG11 VAL A 43 0.308 -7.933 -8.646 1.00 64.13 H new ATOM 0 HG12 VAL A 43 0.511 -6.621 -7.461 1.00 64.13 H new ATOM 0 HG13 VAL A 43 1.783 -6.939 -8.664 1.00 64.13 H new ATOM 0 HG21 VAL A 43 1.613 -10.021 -8.443 1.00 43.20 H new ATOM 0 HG22 VAL A 43 3.153 -9.129 -8.454 1.00 43.20 H new ATOM 0 HG23 VAL A 43 2.774 -10.234 -7.111 1.00 43.20 H new ATOM 933 N ILE A 58 -2.549 -10.157 -3.861 1.00 24.03 N ATOM 934 CA ILE A 58 -2.850 -9.007 -2.997 1.00 42.43 C ATOM 935 C ILE A 58 -3.806 -9.388 -1.845 1.00 74.52 C ATOM 936 O ILE A 58 -5.033 -9.354 -1.993 1.00 54.35 O ATOM 937 CB ILE A 58 -3.466 -7.853 -3.834 1.00 21.43 C ATOM 938 CG1 ILE A 58 -2.510 -7.453 -4.972 1.00 73.32 C ATOM 939 CG2 ILE A 58 -3.791 -6.645 -2.956 1.00 40.25 C ATOM 940 CD1 ILE A 58 -3.048 -6.359 -5.871 1.00 31.33 C ATOM 0 HA ILE A 58 -1.910 -8.675 -2.555 1.00 42.43 H new ATOM 0 HB ILE A 58 -4.400 -8.209 -4.268 1.00 21.43 H new ATOM 0 HG12 ILE A 58 -1.565 -7.123 -4.540 1.00 73.32 H new ATOM 0 HG13 ILE A 58 -2.293 -8.333 -5.577 1.00 73.32 H new ATOM 0 HG21 ILE A 58 -4.221 -5.854 -3.570 1.00 40.25 H new ATOM 0 HG22 ILE A 58 -4.506 -6.936 -2.187 1.00 40.25 H new ATOM 0 HG23 ILE A 58 -2.878 -6.282 -2.484 1.00 40.25 H new ATOM 0 HD11 ILE A 58 -2.317 -6.134 -6.647 1.00 31.33 H new ATOM 0 HD12 ILE A 58 -3.977 -6.692 -6.333 1.00 31.33 H new ATOM 0 HD13 ILE A 58 -3.238 -5.463 -5.280 1.00 31.33 H new ATOM 952 N THR A 59 -3.237 -9.762 -0.699 1.00 63.13 N ATOM 953 CA THR A 59 -4.024 -10.247 0.451 1.00 73.41 C ATOM 954 C THR A 59 -3.681 -9.503 1.754 1.00 74.34 C ATOM 955 O THR A 59 -2.641 -8.856 1.861 1.00 12.21 O ATOM 956 CB THR A 59 -3.815 -11.766 0.669 1.00 50.23 C ATOM 957 OG1 THR A 59 -2.410 -12.070 0.719 1.00 13.41 O ATOM 958 CG2 THR A 59 -4.473 -12.577 -0.443 1.00 32.14 C ATOM 0 H THR A 59 -2.230 -9.741 -0.535 1.00 63.13 H new ATOM 0 HA THR A 59 -5.068 -10.049 0.207 1.00 73.41 H new ATOM 0 HB THR A 59 -4.281 -12.036 1.617 1.00 50.23 H new ATOM 0 HG1 THR A 59 -2.288 -13.032 0.859 1.00 13.41 H new ATOM 0 HG21 THR A 59 -4.310 -13.640 -0.264 1.00 32.14 H new ATOM 0 HG22 THR A 59 -5.543 -12.372 -0.459 1.00 32.14 H new ATOM 0 HG23 THR A 59 -4.036 -12.300 -1.403 1.00 32.14 H new ATOM 966 N ARG A 60 -4.569 -9.614 2.746 1.00 43.50 N ATOM 967 CA ARG A 60 -4.401 -8.926 4.035 1.00 74.21 C ATOM 968 C ARG A 60 -3.072 -9.306 4.715 1.00 51.22 C ATOM 969 O ARG A 60 -2.849 -10.468 5.069 1.00 33.14 O ATOM 970 CB ARG A 60 -5.576 -9.263 4.968 1.00 61.41 C ATOM 971 CG ARG A 60 -5.475 -8.618 6.349 1.00 3.02 C ATOM 972 CD ARG A 60 -6.565 -9.120 7.293 1.00 62.22 C ATOM 973 NE ARG A 60 -6.552 -10.579 7.419 1.00 72.14 N ATOM 974 CZ ARG A 60 -6.779 -11.230 8.528 1.00 4.24 C ATOM 975 NH1 ARG A 60 -6.980 -10.604 9.642 1.00 14.13 N ATOM 976 NH2 ARG A 60 -6.789 -12.522 8.517 1.00 13.11 N ATOM 0 H ARG A 60 -5.417 -10.177 2.683 1.00 43.50 H new ATOM 0 HA ARG A 60 -4.383 -7.854 3.838 1.00 74.21 H new ATOM 0 HB2 ARG A 60 -6.505 -8.944 4.496 1.00 61.41 H new ATOM 0 HB3 ARG A 60 -5.634 -10.345 5.087 1.00 61.41 H new ATOM 0 HG2 ARG A 60 -4.496 -8.831 6.779 1.00 3.02 H new ATOM 0 HG3 ARG A 60 -5.551 -7.535 6.250 1.00 3.02 H new ATOM 0 HD2 ARG A 60 -6.429 -8.670 8.276 1.00 62.22 H new ATOM 0 HD3 ARG A 60 -7.539 -8.796 6.927 1.00 62.22 H new ATOM 0 HE ARG A 60 -6.351 -11.125 6.581 1.00 72.14 H new ATOM 0 HH11 ARG A 60 -6.963 -9.584 9.664 1.00 14.13 H new ATOM 0 HH12 ARG A 60 -7.156 -11.130 10.498 1.00 14.13 H new ATOM 0 HH21 ARG A 60 -6.620 -13.026 7.646 1.00 13.11 H new ATOM 0 HH22 ARG A 60 -6.966 -13.038 9.379 1.00 13.11 H new ATOM 990 N GLY A 61 -2.194 -8.321 4.898 1.00 14.23 N ATOM 991 CA GLY A 61 -0.900 -8.568 5.529 1.00 54.35 C ATOM 992 C GLY A 61 0.242 -8.695 4.528 1.00 63.32 C ATOM 993 O GLY A 61 1.413 -8.700 4.911 1.00 22.51 O ATOM 0 H GLY A 61 -2.354 -7.352 4.621 1.00 14.23 H new ATOM 0 HA2 GLY A 61 -0.679 -7.755 6.221 1.00 54.35 H new ATOM 0 HA3 GLY A 61 -0.960 -9.482 6.120 1.00 54.35 H new ATOM 997 N ALA A 62 -0.096 -8.803 3.243 1.00 74.44 N ATOM 998 CA ALA A 62 0.914 -8.914 2.184 1.00 74.41 C ATOM 999 C ALA A 62 1.586 -7.562 1.917 1.00 44.55 C ATOM 1000 O ALA A 62 0.911 -6.540 1.761 1.00 61.31 O ATOM 1001 CB ALA A 62 0.288 -9.450 0.898 1.00 24.42 C ATOM 0 H ALA A 62 -1.059 -8.816 2.908 1.00 74.44 H new ATOM 0 HA ALA A 62 1.676 -9.615 2.524 1.00 74.41 H new ATOM 0 HB1 ALA A 62 1.053 -9.525 0.125 1.00 24.42 H new ATOM 0 HB2 ALA A 62 -0.138 -10.436 1.084 1.00 24.42 H new ATOM 0 HB3 ALA A 62 -0.498 -8.772 0.566 1.00 24.42 H new ATOM 1007 N VAL A 63 2.913 -7.556 1.877 1.00 33.14 N ATOM 1008 CA VAL A 63 3.669 -6.333 1.605 1.00 22.04 C ATOM 1009 C VAL A 63 4.009 -6.206 0.112 1.00 40.55 C ATOM 1010 O VAL A 63 4.805 -6.978 -0.420 1.00 11.00 O ATOM 1011 CB VAL A 63 4.978 -6.300 2.426 1.00 20.33 C ATOM 1012 CG1 VAL A 63 5.745 -5.002 2.187 1.00 61.33 C ATOM 1013 CG2 VAL A 63 4.683 -6.497 3.909 1.00 12.21 C ATOM 0 H VAL A 63 3.491 -8.383 2.029 1.00 33.14 H new ATOM 0 HA VAL A 63 3.037 -5.494 1.897 1.00 22.04 H new ATOM 0 HB VAL A 63 5.610 -7.122 2.091 1.00 20.33 H new ATOM 0 HG11 VAL A 63 6.661 -5.007 2.777 1.00 61.33 H new ATOM 0 HG12 VAL A 63 5.995 -4.917 1.130 1.00 61.33 H new ATOM 0 HG13 VAL A 63 5.127 -4.154 2.483 1.00 61.33 H new ATOM 0 HG21 VAL A 63 5.616 -6.471 4.472 1.00 12.21 H new ATOM 0 HG22 VAL A 63 4.026 -5.700 4.258 1.00 12.21 H new ATOM 0 HG23 VAL A 63 4.196 -7.461 4.058 1.00 12.21 H new ATOM 1023 N VAL A 64 3.413 -5.222 -0.554 1.00 32.34 N ATOM 1024 CA VAL A 64 3.667 -4.986 -1.978 1.00 71.34 C ATOM 1025 C VAL A 64 4.607 -3.789 -2.185 1.00 25.44 C ATOM 1026 O VAL A 64 4.611 -2.838 -1.399 1.00 31.23 O ATOM 1027 CB VAL A 64 2.347 -4.743 -2.761 1.00 54.32 C ATOM 1028 CG1 VAL A 64 1.421 -5.954 -2.644 1.00 43.34 C ATOM 1029 CG2 VAL A 64 1.644 -3.472 -2.279 1.00 42.35 C ATOM 0 H VAL A 64 2.749 -4.572 -0.133 1.00 32.34 H new ATOM 0 HA VAL A 64 4.144 -5.886 -2.365 1.00 71.34 H new ATOM 0 HB VAL A 64 2.600 -4.605 -3.812 1.00 54.32 H new ATOM 0 HG11 VAL A 64 0.502 -5.764 -3.199 1.00 43.34 H new ATOM 0 HG12 VAL A 64 1.918 -6.833 -3.054 1.00 43.34 H new ATOM 0 HG13 VAL A 64 1.182 -6.129 -1.595 1.00 43.34 H new ATOM 0 HG21 VAL A 64 0.724 -3.328 -2.845 1.00 42.35 H new ATOM 0 HG22 VAL A 64 1.407 -3.567 -1.219 1.00 42.35 H new ATOM 0 HG23 VAL A 64 2.300 -2.614 -2.429 1.00 42.35 H new ATOM 1039 N GLU A 65 5.405 -3.842 -3.244 1.00 11.20 N ATOM 1040 CA GLU A 65 6.347 -2.763 -3.563 1.00 40.11 C ATOM 1041 C GLU A 65 5.711 -1.747 -4.524 1.00 34.11 C ATOM 1042 O GLU A 65 5.237 -2.108 -5.599 1.00 50.24 O ATOM 1043 CB GLU A 65 7.627 -3.358 -4.170 1.00 53.55 C ATOM 1044 CG GLU A 65 8.682 -2.328 -4.558 1.00 20.44 C ATOM 1045 CD GLU A 65 9.970 -2.982 -5.041 1.00 24.42 C ATOM 1046 OE1 GLU A 65 10.024 -3.423 -6.209 1.00 10.14 O ATOM 1047 OE2 GLU A 65 10.928 -3.083 -4.250 1.00 3.05 O ATOM 0 H GLU A 65 5.423 -4.621 -3.902 1.00 11.20 H new ATOM 0 HA GLU A 65 6.602 -2.235 -2.644 1.00 40.11 H new ATOM 0 HB2 GLU A 65 8.064 -4.054 -3.454 1.00 53.55 H new ATOM 0 HB3 GLU A 65 7.360 -3.936 -5.054 1.00 53.55 H new ATOM 0 HG2 GLU A 65 8.287 -1.683 -5.343 1.00 20.44 H new ATOM 0 HG3 GLU A 65 8.899 -1.691 -3.701 1.00 20.44 H new ATOM 1054 N THR A 66 5.691 -0.475 -4.125 1.00 54.50 N ATOM 1055 CA THR A 66 5.056 0.588 -4.925 1.00 61.20 C ATOM 1056 C THR A 66 6.019 1.755 -5.194 1.00 13.02 C ATOM 1057 O THR A 66 7.139 1.786 -4.682 1.00 10.41 O ATOM 1058 CB THR A 66 3.807 1.164 -4.213 1.00 11.54 C ATOM 1059 OG1 THR A 66 4.203 1.862 -3.021 1.00 52.44 O ATOM 1060 CG2 THR A 66 2.809 0.065 -3.860 1.00 41.44 C ATOM 0 H THR A 66 6.106 -0.149 -3.252 1.00 54.50 H new ATOM 0 HA THR A 66 4.770 0.121 -5.867 1.00 61.20 H new ATOM 0 HB THR A 66 3.319 1.856 -4.899 1.00 11.54 H new ATOM 0 HG1 THR A 66 4.822 1.304 -2.506 1.00 52.44 H new ATOM 0 HG21 THR A 66 1.945 0.505 -3.362 1.00 41.44 H new ATOM 0 HG22 THR A 66 2.485 -0.439 -4.771 1.00 41.44 H new ATOM 0 HG23 THR A 66 3.283 -0.657 -3.195 1.00 41.44 H new ATOM 1068 N ASN A 67 5.561 2.731 -5.978 1.00 24.10 N ATOM 1069 CA ASN A 67 6.369 3.922 -6.283 1.00 60.32 C ATOM 1070 C ASN A 67 6.639 4.773 -5.026 1.00 41.31 C ATOM 1071 O ASN A 67 7.513 5.641 -5.027 1.00 5.33 O ATOM 1072 CB ASN A 67 5.684 4.760 -7.370 1.00 52.30 C ATOM 1073 CG ASN A 67 4.308 5.252 -6.958 1.00 73.20 C ATOM 1074 OD1 ASN A 67 3.312 4.554 -7.121 1.00 41.03 O ATOM 1075 ND2 ASN A 67 4.237 6.461 -6.440 1.00 22.01 N ATOM 0 H ASN A 67 4.639 2.725 -6.414 1.00 24.10 H new ATOM 0 HA ASN A 67 7.336 3.582 -6.653 1.00 60.32 H new ATOM 0 HB2 ASN A 67 6.313 5.617 -7.612 1.00 52.30 H new ATOM 0 HB3 ASN A 67 5.594 4.164 -8.278 1.00 52.30 H new ATOM 0 HD21 ASN A 67 3.334 6.844 -6.160 1.00 22.01 H new ATOM 0 HD22 ASN A 67 5.085 7.014 -6.318 1.00 22.01 H new ATOM 1082 N LEU A 68 5.881 4.523 -3.956 1.00 11.04 N ATOM 1083 CA LEU A 68 6.117 5.183 -2.660 1.00 1.23 C ATOM 1084 C LEU A 68 7.046 4.341 -1.772 1.00 73.33 C ATOM 1085 O LEU A 68 7.825 4.873 -0.975 1.00 44.53 O ATOM 1086 CB LEU A 68 4.790 5.407 -1.922 1.00 4.12 C ATOM 1087 CG LEU A 68 3.770 6.304 -2.638 1.00 5.22 C ATOM 1088 CD1 LEU A 68 2.480 6.403 -1.828 1.00 21.11 C ATOM 1089 CD2 LEU A 68 4.349 7.694 -2.894 1.00 33.30 C ATOM 0 H LEU A 68 5.098 3.869 -3.956 1.00 11.04 H new ATOM 0 HA LEU A 68 6.592 6.143 -2.862 1.00 1.23 H new ATOM 0 HB2 LEU A 68 4.328 4.436 -1.741 1.00 4.12 H new ATOM 0 HB3 LEU A 68 5.007 5.843 -0.947 1.00 4.12 H new ATOM 0 HG LEU A 68 3.540 5.850 -3.602 1.00 5.22 H new ATOM 0 HD11 LEU A 68 1.770 7.043 -2.352 1.00 21.11 H new ATOM 0 HD12 LEU A 68 2.050 5.409 -1.705 1.00 21.11 H new ATOM 0 HD13 LEU A 68 2.697 6.828 -0.848 1.00 21.11 H new ATOM 0 HD21 LEU A 68 3.607 8.309 -3.402 1.00 33.30 H new ATOM 0 HD22 LEU A 68 4.616 8.157 -1.944 1.00 33.30 H new ATOM 0 HD23 LEU A 68 5.238 7.608 -3.519 1.00 33.30 H new ATOM 1101 N GLY A 69 6.951 3.020 -1.918 1.00 12.51 N ATOM 1102 CA GLY A 69 7.694 2.099 -1.065 1.00 62.41 C ATOM 1103 C GLY A 69 6.888 0.846 -0.726 1.00 43.41 C ATOM 1104 O GLY A 69 6.041 0.417 -1.509 1.00 13.43 O ATOM 0 H GLY A 69 6.366 2.566 -2.619 1.00 12.51 H new ATOM 0 HA2 GLY A 69 8.618 1.810 -1.565 1.00 62.41 H new ATOM 0 HA3 GLY A 69 7.976 2.608 -0.143 1.00 62.41 H new ATOM 1108 N ASN A 70 7.139 0.263 0.445 1.00 41.33 N ATOM 1109 CA ASN A 70 6.443 -0.960 0.865 1.00 63.31 C ATOM 1110 C ASN A 70 5.051 -0.641 1.427 1.00 23.44 C ATOM 1111 O ASN A 70 4.900 0.235 2.275 1.00 45.24 O ATOM 1112 CB ASN A 70 7.270 -1.707 1.913 1.00 23.35 C ATOM 1113 CG ASN A 70 8.679 -1.987 1.433 1.00 30.14 C ATOM 1114 OD1 ASN A 70 9.593 -1.210 1.676 1.00 52.12 O ATOM 1115 ND2 ASN A 70 8.861 -3.090 0.733 1.00 55.22 N ATOM 0 H ASN A 70 7.817 0.614 1.121 1.00 41.33 H new ATOM 0 HA ASN A 70 6.320 -1.594 -0.013 1.00 63.31 H new ATOM 0 HB2 ASN A 70 7.310 -1.118 2.830 1.00 23.35 H new ATOM 0 HB3 ASN A 70 6.778 -2.648 2.159 1.00 23.35 H new ATOM 0 HD21 ASN A 70 9.788 -3.319 0.374 1.00 55.22 H new ATOM 0 HD22 ASN A 70 8.075 -3.714 0.551 1.00 55.22 H new ATOM 1122 N VAL A 71 4.040 -1.354 0.942 1.00 51.12 N ATOM 1123 CA VAL A 71 2.654 -1.150 1.382 1.00 70.00 C ATOM 1124 C VAL A 71 2.015 -2.466 1.857 1.00 4.31 C ATOM 1125 O VAL A 71 2.054 -3.474 1.156 1.00 15.43 O ATOM 1126 CB VAL A 71 1.792 -0.551 0.239 1.00 40.10 C ATOM 1127 CG1 VAL A 71 0.351 -0.330 0.694 1.00 23.50 C ATOM 1128 CG2 VAL A 71 2.404 0.751 -0.275 1.00 74.23 C ATOM 0 H VAL A 71 4.150 -2.085 0.239 1.00 51.12 H new ATOM 0 HA VAL A 71 2.685 -0.451 2.218 1.00 70.00 H new ATOM 0 HB VAL A 71 1.777 -1.269 -0.581 1.00 40.10 H new ATOM 0 HG11 VAL A 71 -0.229 0.090 -0.127 1.00 23.50 H new ATOM 0 HG12 VAL A 71 -0.085 -1.282 0.997 1.00 23.50 H new ATOM 0 HG13 VAL A 71 0.338 0.360 1.538 1.00 23.50 H new ATOM 0 HG21 VAL A 71 1.784 1.153 -1.076 1.00 74.23 H new ATOM 0 HG22 VAL A 71 2.459 1.473 0.539 1.00 74.23 H new ATOM 0 HG23 VAL A 71 3.407 0.556 -0.656 1.00 74.23 H new ATOM 1138 N ARG A 72 1.432 -2.455 3.053 1.00 2.25 N ATOM 1139 CA ARG A 72 0.738 -3.632 3.579 1.00 21.42 C ATOM 1140 C ARG A 72 -0.751 -3.604 3.203 1.00 14.43 C ATOM 1141 O ARG A 72 -1.481 -2.703 3.612 1.00 31.15 O ATOM 1142 CB ARG A 72 0.881 -3.697 5.103 1.00 2.34 C ATOM 1143 CG ARG A 72 0.263 -4.948 5.719 1.00 10.23 C ATOM 1144 CD ARG A 72 0.353 -4.939 7.243 1.00 5.14 C ATOM 1145 NE ARG A 72 1.736 -4.958 7.721 1.00 44.42 N ATOM 1146 CZ ARG A 72 2.085 -4.858 8.978 1.00 32.11 C ATOM 1147 NH1 ARG A 72 1.189 -4.758 9.908 1.00 14.25 N ATOM 1148 NH2 ARG A 72 3.338 -4.880 9.302 1.00 34.03 N ATOM 0 H ARG A 72 1.425 -1.648 3.676 1.00 2.25 H new ATOM 0 HA ARG A 72 1.194 -4.517 3.136 1.00 21.42 H new ATOM 0 HB2 ARG A 72 1.939 -3.658 5.363 1.00 2.34 H new ATOM 0 HB3 ARG A 72 0.413 -2.816 5.542 1.00 2.34 H new ATOM 0 HG2 ARG A 72 -0.782 -5.022 5.418 1.00 10.23 H new ATOM 0 HG3 ARG A 72 0.770 -5.832 5.331 1.00 10.23 H new ATOM 0 HD2 ARG A 72 -0.149 -4.052 7.629 1.00 5.14 H new ATOM 0 HD3 ARG A 72 -0.178 -5.804 7.641 1.00 5.14 H new ATOM 0 HE ARG A 72 2.478 -5.056 7.028 1.00 44.42 H new ATOM 0 HH11 ARG A 72 0.199 -4.757 9.664 1.00 14.25 H new ATOM 0 HH12 ARG A 72 1.474 -4.681 10.884 1.00 14.25 H new ATOM 0 HH21 ARG A 72 4.050 -4.975 8.578 1.00 34.03 H new ATOM 0 HH22 ARG A 72 3.613 -4.802 10.281 1.00 34.03 H new ATOM 1162 N VAL A 73 -1.194 -4.591 2.429 1.00 33.54 N ATOM 1163 CA VAL A 73 -2.599 -4.680 2.008 1.00 31.04 C ATOM 1164 C VAL A 73 -3.536 -4.945 3.200 1.00 13.31 C ATOM 1165 O VAL A 73 -3.264 -5.813 4.036 1.00 42.20 O ATOM 1166 CB VAL A 73 -2.795 -5.801 0.959 1.00 12.33 C ATOM 1167 CG1 VAL A 73 -4.238 -5.835 0.458 1.00 1.13 C ATOM 1168 CG2 VAL A 73 -1.808 -5.637 -0.197 1.00 43.20 C ATOM 0 H VAL A 73 -0.603 -5.344 2.077 1.00 33.54 H new ATOM 0 HA VAL A 73 -2.853 -3.717 1.566 1.00 31.04 H new ATOM 0 HB VAL A 73 -2.591 -6.758 1.439 1.00 12.33 H new ATOM 0 HG11 VAL A 73 -4.349 -6.631 -0.278 1.00 1.13 H new ATOM 0 HG12 VAL A 73 -4.910 -6.019 1.296 1.00 1.13 H new ATOM 0 HG13 VAL A 73 -4.486 -4.879 -0.002 1.00 1.13 H new ATOM 0 HG21 VAL A 73 -1.962 -6.435 -0.923 1.00 43.20 H new ATOM 0 HG22 VAL A 73 -1.968 -4.672 -0.678 1.00 43.20 H new ATOM 0 HG23 VAL A 73 -0.788 -5.687 0.185 1.00 43.20 H new ATOM 1178 N THR A 74 -4.640 -4.198 3.273 1.00 22.34 N ATOM 1179 CA THR A 74 -5.630 -4.369 4.348 1.00 52.10 C ATOM 1180 C THR A 74 -6.944 -4.967 3.818 1.00 21.22 C ATOM 1181 O THR A 74 -7.239 -6.142 4.048 1.00 11.45 O ATOM 1182 CB THR A 74 -5.934 -3.025 5.064 1.00 44.54 C ATOM 1183 OG1 THR A 74 -6.418 -2.054 4.123 1.00 54.33 O ATOM 1184 CG2 THR A 74 -4.690 -2.480 5.761 1.00 73.04 C ATOM 0 H THR A 74 -4.874 -3.467 2.601 1.00 22.34 H new ATOM 0 HA THR A 74 -5.189 -5.061 5.065 1.00 52.10 H new ATOM 0 HB THR A 74 -6.701 -3.216 5.815 1.00 44.54 H new ATOM 0 HG1 THR A 74 -6.607 -1.213 4.589 1.00 54.33 H new ATOM 0 HG21 THR A 74 -4.932 -1.538 6.254 1.00 73.04 H new ATOM 0 HG22 THR A 74 -4.344 -3.200 6.503 1.00 73.04 H new ATOM 0 HG23 THR A 74 -3.904 -2.312 5.024 1.00 73.04 H new ATOM 1192 N SER A 75 -7.720 -4.159 3.095 1.00 32.52 N ATOM 1193 CA SER A 75 -9.014 -4.598 2.541 1.00 11.32 C ATOM 1194 C SER A 75 -8.831 -5.556 1.352 1.00 23.01 C ATOM 1195 O SER A 75 -7.707 -5.934 1.000 1.00 64.33 O ATOM 1196 CB SER A 75 -9.843 -3.381 2.096 1.00 1.23 C ATOM 1197 OG SER A 75 -10.098 -2.500 3.182 1.00 62.21 O ATOM 0 H SER A 75 -7.479 -3.192 2.875 1.00 32.52 H new ATOM 0 HA SER A 75 -9.540 -5.134 3.331 1.00 11.32 H new ATOM 0 HB2 SER A 75 -9.312 -2.846 1.309 1.00 1.23 H new ATOM 0 HB3 SER A 75 -10.788 -3.719 1.670 1.00 1.23 H new ATOM 0 HG SER A 75 -10.625 -1.736 2.867 1.00 62.21 H new ATOM 1284 N VAL A 82 -11.093 0.155 -6.391 1.00 72.23 N ATOM 1285 CA VAL A 82 -10.288 0.636 -5.262 1.00 72.42 C ATOM 1286 C VAL A 82 -9.626 -0.509 -4.468 1.00 73.23 C ATOM 1287 O VAL A 82 -10.239 -1.547 -4.199 1.00 73.21 O ATOM 1288 CB VAL A 82 -11.131 1.521 -4.298 1.00 70.23 C ATOM 1289 CG1 VAL A 82 -12.292 0.738 -3.695 1.00 72.12 C ATOM 1290 CG2 VAL A 82 -10.259 2.117 -3.193 1.00 52.45 C ATOM 0 HA VAL A 82 -9.493 1.239 -5.701 1.00 72.42 H new ATOM 0 HB VAL A 82 -11.545 2.339 -4.888 1.00 70.23 H new ATOM 0 HG11 VAL A 82 -12.860 1.386 -3.027 1.00 72.12 H new ATOM 0 HG12 VAL A 82 -12.943 0.380 -4.493 1.00 72.12 H new ATOM 0 HG13 VAL A 82 -11.905 -0.112 -3.133 1.00 72.12 H new ATOM 0 HG21 VAL A 82 -10.874 2.730 -2.535 1.00 52.45 H new ATOM 0 HG22 VAL A 82 -9.802 1.313 -2.617 1.00 52.45 H new ATOM 0 HG23 VAL A 82 -9.478 2.734 -3.638 1.00 52.45 H new ATOM 1300 N ILE A 83 -8.349 -0.312 -4.133 1.00 33.45 N ATOM 1301 CA ILE A 83 -7.607 -1.209 -3.237 1.00 62.31 C ATOM 1302 C ILE A 83 -7.057 -0.406 -2.041 1.00 41.34 C ATOM 1303 O ILE A 83 -6.734 0.773 -2.189 1.00 3.04 O ATOM 1304 CB ILE A 83 -6.430 -1.901 -3.977 1.00 51.43 C ATOM 1305 CG1 ILE A 83 -6.925 -2.554 -5.282 1.00 12.22 C ATOM 1306 CG2 ILE A 83 -5.762 -2.942 -3.076 1.00 73.41 C ATOM 1307 CD1 ILE A 83 -5.836 -3.253 -6.073 1.00 2.40 C ATOM 0 H ILE A 83 -7.797 0.475 -4.475 1.00 33.45 H new ATOM 0 HA ILE A 83 -8.293 -1.981 -2.887 1.00 62.31 H new ATOM 0 HB ILE A 83 -5.689 -1.142 -4.229 1.00 51.43 H new ATOM 0 HG12 ILE A 83 -7.706 -3.276 -5.042 1.00 12.22 H new ATOM 0 HG13 ILE A 83 -7.381 -1.788 -5.909 1.00 12.22 H new ATOM 0 HG21 ILE A 83 -4.940 -3.415 -3.614 1.00 73.41 H new ATOM 0 HG22 ILE A 83 -5.377 -2.455 -2.180 1.00 73.41 H new ATOM 0 HG23 ILE A 83 -6.493 -3.699 -2.791 1.00 73.41 H new ATOM 0 HD11 ILE A 83 -6.264 -3.687 -6.977 1.00 2.40 H new ATOM 0 HD12 ILE A 83 -5.065 -2.532 -6.346 1.00 2.40 H new ATOM 0 HD13 ILE A 83 -5.395 -4.043 -5.465 1.00 2.40 H new ATOM 1319 N ASN A 84 -6.961 -1.027 -0.861 1.00 51.35 N ATOM 1320 CA ASN A 84 -6.537 -0.311 0.360 1.00 34.14 C ATOM 1321 C ASN A 84 -5.286 -0.943 1.011 1.00 41.23 C ATOM 1322 O ASN A 84 -5.153 -2.167 1.078 1.00 35.10 O ATOM 1323 CB ASN A 84 -7.689 -0.288 1.374 1.00 72.33 C ATOM 1324 CG ASN A 84 -8.944 0.363 0.814 1.00 44.32 C ATOM 1325 OD1 ASN A 84 -9.788 -0.295 0.223 1.00 60.23 O ATOM 1326 ND2 ASN A 84 -9.074 1.664 0.988 1.00 44.01 N ATOM 0 H ASN A 84 -7.168 -2.016 -0.719 1.00 51.35 H new ATOM 0 HA ASN A 84 -6.273 0.705 0.065 1.00 34.14 H new ATOM 0 HB2 ASN A 84 -7.919 -1.308 1.681 1.00 72.33 H new ATOM 0 HB3 ASN A 84 -7.372 0.250 2.267 1.00 72.33 H new ATOM 0 HD21 ASN A 84 -9.896 2.147 0.625 1.00 44.01 H new ATOM 0 HD22 ASN A 84 -8.353 2.187 1.485 1.00 44.01 H new ATOM 1333 N GLY A 85 -4.378 -0.088 1.495 1.00 23.10 N ATOM 1334 CA GLY A 85 -3.176 -0.559 2.181 1.00 54.30 C ATOM 1335 C GLY A 85 -2.510 0.527 3.030 1.00 10.23 C ATOM 1336 O GLY A 85 -2.893 1.697 2.965 1.00 30.11 O ATOM 0 H GLY A 85 -4.454 0.927 1.424 1.00 23.10 H new ATOM 0 HA2 GLY A 85 -3.436 -1.404 2.819 1.00 54.30 H new ATOM 0 HA3 GLY A 85 -2.462 -0.925 1.443 1.00 54.30 H new ATOM 1340 N VAL A 86 -1.509 0.141 3.830 1.00 70.41 N ATOM 1341 CA VAL A 86 -0.776 1.094 4.688 1.00 71.32 C ATOM 1342 C VAL A 86 0.710 1.172 4.299 1.00 51.22 C ATOM 1343 O VAL A 86 1.331 0.157 3.986 1.00 2.43 O ATOM 1344 CB VAL A 86 -0.863 0.704 6.189 1.00 31.51 C ATOM 1345 CG1 VAL A 86 -0.549 1.902 7.085 1.00 42.31 C ATOM 1346 CG2 VAL A 86 -2.226 0.105 6.525 1.00 30.02 C ATOM 0 H VAL A 86 -1.184 -0.823 3.905 1.00 70.41 H new ATOM 0 HA VAL A 86 -1.251 2.063 4.536 1.00 71.32 H new ATOM 0 HB VAL A 86 -0.111 -0.061 6.380 1.00 31.51 H new ATOM 0 HG11 VAL A 86 -0.617 1.602 8.131 1.00 42.31 H new ATOM 0 HG12 VAL A 86 0.459 2.259 6.875 1.00 42.31 H new ATOM 0 HG13 VAL A 86 -1.265 2.700 6.889 1.00 42.31 H new ATOM 0 HG21 VAL A 86 -2.257 -0.158 7.582 1.00 30.02 H new ATOM 0 HG22 VAL A 86 -3.007 0.834 6.309 1.00 30.02 H new ATOM 0 HG23 VAL A 86 -2.389 -0.789 5.924 1.00 30.02 H new ATOM 1356 N LEU A 87 1.282 2.372 4.338 1.00 3.02 N ATOM 1357 CA LEU A 87 2.698 2.566 4.000 1.00 42.11 C ATOM 1358 C LEU A 87 3.615 2.116 5.152 1.00 23.22 C ATOM 1359 O LEU A 87 3.558 2.661 6.247 1.00 0.24 O ATOM 1360 CB LEU A 87 2.957 4.043 3.666 1.00 11.40 C ATOM 1361 CG LEU A 87 4.391 4.389 3.226 1.00 3.22 C ATOM 1362 CD1 LEU A 87 4.769 3.635 1.952 1.00 60.31 C ATOM 1363 CD2 LEU A 87 4.537 5.896 3.024 1.00 15.30 C ATOM 0 H LEU A 87 0.791 3.227 4.599 1.00 3.02 H new ATOM 0 HA LEU A 87 2.927 1.952 3.129 1.00 42.11 H new ATOM 0 HB2 LEU A 87 2.272 4.342 2.873 1.00 11.40 H new ATOM 0 HB3 LEU A 87 2.711 4.643 4.543 1.00 11.40 H new ATOM 0 HG LEU A 87 5.074 4.077 4.016 1.00 3.22 H new ATOM 0 HD11 LEU A 87 5.787 3.897 1.662 1.00 60.31 H new ATOM 0 HD12 LEU A 87 4.708 2.562 2.133 1.00 60.31 H new ATOM 0 HD13 LEU A 87 4.082 3.907 1.151 1.00 60.31 H new ATOM 0 HD21 LEU A 87 5.556 6.124 2.713 1.00 15.30 H new ATOM 0 HD22 LEU A 87 3.840 6.229 2.255 1.00 15.30 H new ATOM 0 HD23 LEU A 87 4.319 6.411 3.959 1.00 15.30 H new ATOM 1375 N ILE A 88 4.451 1.109 4.900 1.00 23.14 N ATOM 1376 CA ILE A 88 5.391 0.607 5.916 1.00 13.31 C ATOM 1377 C ILE A 88 6.808 0.456 5.340 1.00 73.13 C ATOM 1378 O ILE A 88 7.033 0.633 4.142 1.00 53.41 O ATOM 1379 CB ILE A 88 4.940 -0.758 6.507 1.00 51.24 C ATOM 1380 CG1 ILE A 88 5.032 -1.860 5.439 1.00 11.21 C ATOM 1381 CG2 ILE A 88 3.524 -0.662 7.079 1.00 15.43 C ATOM 1382 CD1 ILE A 88 4.546 -3.215 5.913 1.00 40.31 C ATOM 0 H ILE A 88 4.501 0.622 4.005 1.00 23.14 H new ATOM 0 HA ILE A 88 5.399 1.349 6.715 1.00 13.31 H new ATOM 0 HB ILE A 88 5.611 -1.019 7.325 1.00 51.24 H new ATOM 0 HG12 ILE A 88 4.448 -1.559 4.569 1.00 11.21 H new ATOM 0 HG13 ILE A 88 6.068 -1.950 5.112 1.00 11.21 H new ATOM 0 HG21 ILE A 88 3.230 -1.629 7.487 1.00 15.43 H new ATOM 0 HG22 ILE A 88 3.501 0.088 7.870 1.00 15.43 H new ATOM 0 HG23 ILE A 88 2.831 -0.376 6.288 1.00 15.43 H new ATOM 0 HD11 ILE A 88 4.642 -3.939 5.104 1.00 40.31 H new ATOM 0 HD12 ILE A 88 5.145 -3.539 6.764 1.00 40.31 H new ATOM 0 HD13 ILE A 88 3.500 -3.142 6.212 1.00 40.31 H new ATOM 1394 N ARG A 89 7.756 0.105 6.205 1.00 55.42 N ATOM 1395 CA ARG A 89 9.169 -0.041 5.818 1.00 51.14 C ATOM 1396 C ARG A 89 9.877 -1.109 6.669 1.00 22.35 C ATOM 1397 O ARG A 89 10.720 -0.794 7.510 1.00 42.33 O ATOM 1398 CB ARG A 89 9.912 1.306 5.933 1.00 14.23 C ATOM 1399 CG ARG A 89 9.535 2.326 4.858 1.00 63.51 C ATOM 1400 CD ARG A 89 10.008 1.888 3.473 1.00 43.53 C ATOM 1401 NE ARG A 89 11.466 1.898 3.369 1.00 4.34 N ATOM 1402 CZ ARG A 89 12.151 1.246 2.470 1.00 54.21 C ATOM 1403 NH1 ARG A 89 11.567 0.442 1.641 1.00 60.22 N ATOM 1404 NH2 ARG A 89 13.433 1.391 2.419 1.00 65.55 N ATOM 0 H ARG A 89 7.575 -0.087 7.190 1.00 55.42 H new ATOM 0 HA ARG A 89 9.190 -0.366 4.778 1.00 51.14 H new ATOM 0 HB2 ARG A 89 9.709 1.737 6.913 1.00 14.23 H new ATOM 0 HB3 ARG A 89 10.985 1.121 5.882 1.00 14.23 H new ATOM 0 HG2 ARG A 89 8.453 2.461 4.847 1.00 63.51 H new ATOM 0 HG3 ARG A 89 9.974 3.293 5.104 1.00 63.51 H new ATOM 0 HD2 ARG A 89 9.635 0.886 3.262 1.00 43.53 H new ATOM 0 HD3 ARG A 89 9.585 2.551 2.718 1.00 43.53 H new ATOM 0 HE ARG A 89 11.985 2.455 4.048 1.00 4.34 H new ATOM 0 HH11 ARG A 89 10.556 0.310 1.684 1.00 60.22 H new ATOM 0 HH12 ARG A 89 12.117 -0.060 0.944 1.00 60.22 H new ATOM 0 HH21 ARG A 89 13.903 2.011 3.078 1.00 65.55 H new ATOM 0 HH22 ARG A 89 13.976 0.885 1.719 1.00 65.55 H new