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= -0.112 USER MOD Set 1.2: A 75 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 32 THR OG1 : rot -24:sc= -0.88! USER MOD Set 2.2: A 34 LYS NZ :NH3+ -114:sc= 1.65 (180deg=-0.665) USER MOD Single : A 23 THR OG1 : rot 36:sc= 0.0372 USER MOD Single : A 26 ASN : amide:sc= -1.77! K(o=-1.8!,f=-0.016) USER MOD Single : A 42 ASN : amide:sc= -0.107 K(o=-0.11,f=-2.7) USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.093 USER MOD Single : A 66 THR OG1 : rot -49:sc= 1.3 USER MOD Single : A 67 ASN : amide:sc= -0.771 K(o=-0.77,f=-11!) USER MOD Single : A 70 ASN : amide:sc= -0.725 K(o=-0.72,f=-0.2) USER MOD Single : A 84 ASN : amide:sc= -0.0179 K(o=-0.018,f=-2.2) USER MOD ----------------------------------------------------------------- ATOM 366 N THR A 23 -2.972 0.185 -12.786 1.00 11.24 N ATOM 367 CA THR A 23 -2.450 -0.435 -11.558 1.00 73.34 C ATOM 368 C THR A 23 -2.058 0.619 -10.513 1.00 3.25 C ATOM 369 O THR A 23 -1.101 1.374 -10.700 1.00 72.30 O ATOM 370 CB THR A 23 -1.219 -1.335 -11.851 1.00 34.10 C ATOM 371 OG1 THR A 23 -1.576 -2.388 -12.763 1.00 30.22 O ATOM 372 CG2 THR A 23 -0.665 -1.948 -10.566 1.00 1.54 C ATOM 0 HA THR A 23 -3.257 -1.050 -11.159 1.00 73.34 H new ATOM 0 HB THR A 23 -0.450 -0.707 -12.300 1.00 34.10 H new ATOM 0 HG1 THR A 23 -2.223 -2.049 -13.417 1.00 30.22 H new ATOM 0 HG21 THR A 23 0.196 -2.573 -10.803 1.00 1.54 H new ATOM 0 HG22 THR A 23 -0.360 -1.153 -9.886 1.00 1.54 H new ATOM 0 HG23 THR A 23 -1.435 -2.556 -10.092 1.00 1.54 H new ATOM 380 N ARG A 24 -2.785 0.642 -9.397 1.00 44.02 N ATOM 381 CA ARG A 24 -2.529 1.612 -8.326 1.00 53.52 C ATOM 382 C ARG A 24 -3.277 1.219 -7.036 1.00 53.12 C ATOM 383 O ARG A 24 -4.291 0.522 -7.084 1.00 44.25 O ATOM 384 CB ARG A 24 -2.934 3.024 -8.795 1.00 34.55 C ATOM 385 CG ARG A 24 -1.827 4.070 -8.660 1.00 75.55 C ATOM 386 CD ARG A 24 -2.149 5.339 -9.446 1.00 30.32 C ATOM 387 NE ARG A 24 -2.140 5.092 -10.888 1.00 43.23 N ATOM 388 CZ ARG A 24 -3.205 4.882 -11.614 1.00 73.41 C ATOM 389 NH1 ARG A 24 -4.388 4.950 -11.095 1.00 3.22 N ATOM 390 NH2 ARG A 24 -3.081 4.628 -12.873 1.00 22.40 N ATOM 0 H ARG A 24 -3.556 0.002 -9.208 1.00 44.02 H new ATOM 0 HA ARG A 24 -1.463 1.612 -8.098 1.00 53.52 H new ATOM 0 HB2 ARG A 24 -3.245 2.973 -9.838 1.00 34.55 H new ATOM 0 HB3 ARG A 24 -3.800 3.351 -8.220 1.00 34.55 H new ATOM 0 HG2 ARG A 24 -1.688 4.319 -7.608 1.00 75.55 H new ATOM 0 HG3 ARG A 24 -0.885 3.651 -9.015 1.00 75.55 H new ATOM 0 HD2 ARG A 24 -3.127 5.716 -9.146 1.00 30.32 H new ATOM 0 HD3 ARG A 24 -1.421 6.113 -9.204 1.00 30.32 H new ATOM 0 HE ARG A 24 -1.236 5.083 -11.361 1.00 43.23 H new ATOM 0 HH11 ARG A 24 -4.499 5.170 -10.105 1.00 3.22 H new ATOM 0 HH12 ARG A 24 -5.210 4.783 -11.676 1.00 3.22 H new ATOM 0 HH21 ARG A 24 -2.154 4.592 -13.297 1.00 22.40 H new ATOM 0 HH22 ARG A 24 -3.910 4.463 -13.444 1.00 22.40 H new ATOM 404 N ILE A 25 -2.778 1.675 -5.887 1.00 50.51 N ATOM 405 CA ILE A 25 -3.338 1.287 -4.581 1.00 62.32 C ATOM 406 C ILE A 25 -3.533 2.499 -3.651 1.00 52.24 C ATOM 407 O ILE A 25 -2.723 3.428 -3.645 1.00 21.33 O ATOM 408 CB ILE A 25 -2.417 0.246 -3.882 1.00 65.55 C ATOM 409 CG1 ILE A 25 -2.942 -0.110 -2.478 1.00 72.12 C ATOM 410 CG2 ILE A 25 -0.980 0.762 -3.806 1.00 63.54 C ATOM 411 CD1 ILE A 25 -2.119 -1.159 -1.759 1.00 73.22 C ATOM 0 H ILE A 25 -1.986 2.315 -5.828 1.00 50.51 H new ATOM 0 HA ILE A 25 -4.316 0.846 -4.774 1.00 62.32 H new ATOM 0 HB ILE A 25 -2.426 -0.664 -4.482 1.00 65.55 H new ATOM 0 HG12 ILE A 25 -2.968 0.795 -1.871 1.00 72.12 H new ATOM 0 HG13 ILE A 25 -3.969 -0.465 -2.565 1.00 72.12 H new ATOM 0 HG21 ILE A 25 -0.352 0.019 -3.314 1.00 63.54 H new ATOM 0 HG22 ILE A 25 -0.605 0.944 -4.813 1.00 63.54 H new ATOM 0 HG23 ILE A 25 -0.957 1.691 -3.237 1.00 63.54 H new ATOM 0 HD11 ILE A 25 -2.554 -1.353 -0.779 1.00 73.22 H new ATOM 0 HD12 ILE A 25 -2.113 -2.080 -2.342 1.00 73.22 H new ATOM 0 HD13 ILE A 25 -1.097 -0.800 -1.638 1.00 73.22 H new ATOM 423 N ASN A 26 -4.618 2.484 -2.872 1.00 33.35 N ATOM 424 CA ASN A 26 -4.868 3.522 -1.863 1.00 51.11 C ATOM 425 C ASN A 26 -3.986 3.300 -0.630 1.00 2.03 C ATOM 426 O ASN A 26 -4.250 2.421 0.190 1.00 12.55 O ATOM 427 CB ASN A 26 -6.346 3.528 -1.448 1.00 52.42 C ATOM 428 CG ASN A 26 -7.264 4.135 -2.496 1.00 74.32 C ATOM 429 OD1 ASN A 26 -8.303 4.694 -2.168 1.00 54.41 O ATOM 430 ND2 ASN A 26 -6.905 4.031 -3.760 1.00 15.34 N ATOM 0 H ASN A 26 -5.339 1.764 -2.919 1.00 33.35 H new ATOM 0 HA ASN A 26 -4.621 4.487 -2.305 1.00 51.11 H new ATOM 0 HB2 ASN A 26 -6.663 2.505 -1.246 1.00 52.42 H new ATOM 0 HB3 ASN A 26 -6.452 4.084 -0.517 1.00 52.42 H new ATOM 0 HD21 ASN A 26 -7.498 4.421 -4.492 1.00 15.34 H new ATOM 0 HD22 ASN A 26 -6.034 3.560 -4.006 1.00 15.34 H new ATOM 437 N VAL A 27 -2.936 4.100 -0.512 1.00 62.03 N ATOM 438 CA VAL A 27 -1.967 3.964 0.574 1.00 31.14 C ATOM 439 C VAL A 27 -2.151 5.058 1.635 1.00 21.35 C ATOM 440 O VAL A 27 -2.140 6.252 1.329 1.00 71.55 O ATOM 441 CB VAL A 27 -0.522 4.023 0.025 1.00 24.54 C ATOM 442 CG1 VAL A 27 0.495 3.792 1.136 1.00 53.10 C ATOM 443 CG2 VAL A 27 -0.332 3.011 -1.103 1.00 23.33 C ATOM 0 H VAL A 27 -2.729 4.859 -1.161 1.00 62.03 H new ATOM 0 HA VAL A 27 -2.141 2.995 1.041 1.00 31.14 H new ATOM 0 HB VAL A 27 -0.355 5.021 -0.380 1.00 24.54 H new ATOM 0 HG11 VAL A 27 1.502 3.839 0.723 1.00 53.10 H new ATOM 0 HG12 VAL A 27 0.380 4.561 1.900 1.00 53.10 H new ATOM 0 HG13 VAL A 27 0.331 2.811 1.581 1.00 53.10 H new ATOM 0 HG21 VAL A 27 0.691 3.069 -1.475 1.00 23.33 H new ATOM 0 HG22 VAL A 27 -0.525 2.006 -0.727 1.00 23.33 H new ATOM 0 HG23 VAL A 27 -1.026 3.235 -1.913 1.00 23.33 H new ATOM 453 N VAL A 28 -2.318 4.640 2.886 1.00 25.23 N ATOM 454 CA VAL A 28 -2.456 5.576 4.002 1.00 75.22 C ATOM 455 C VAL A 28 -1.104 5.807 4.689 1.00 35.00 C ATOM 456 O VAL A 28 -0.488 4.872 5.206 1.00 64.32 O ATOM 457 CB VAL A 28 -3.480 5.062 5.049 1.00 44.44 C ATOM 458 CG1 VAL A 28 -3.649 6.070 6.189 1.00 65.13 C ATOM 459 CG2 VAL A 28 -4.824 4.759 4.383 1.00 23.32 C ATOM 0 H VAL A 28 -2.361 3.657 3.155 1.00 25.23 H new ATOM 0 HA VAL A 28 -2.819 6.517 3.589 1.00 75.22 H new ATOM 0 HB VAL A 28 -3.095 4.136 5.476 1.00 44.44 H new ATOM 0 HG11 VAL A 28 -4.372 5.687 6.909 1.00 65.13 H new ATOM 0 HG12 VAL A 28 -2.690 6.224 6.684 1.00 65.13 H new ATOM 0 HG13 VAL A 28 -4.006 7.018 5.787 1.00 65.13 H new ATOM 0 HG21 VAL A 28 -5.529 4.400 5.133 1.00 23.32 H new ATOM 0 HG22 VAL A 28 -5.215 5.667 3.923 1.00 23.32 H new ATOM 0 HG23 VAL A 28 -4.687 3.994 3.618 1.00 23.32 H new ATOM 469 N ASP A 29 -0.641 7.052 4.673 1.00 14.31 N ATOM 470 CA ASP A 29 0.604 7.428 5.345 1.00 51.10 C ATOM 471 C ASP A 29 0.376 7.504 6.868 1.00 31.24 C ATOM 472 O ASP A 29 -0.348 8.376 7.346 1.00 2.25 O ATOM 473 CB ASP A 29 1.083 8.785 4.806 1.00 22.35 C ATOM 474 CG ASP A 29 2.506 9.141 5.217 1.00 12.24 C ATOM 475 OD1 ASP A 29 2.828 9.054 6.417 1.00 31.25 O ATOM 476 OD2 ASP A 29 3.296 9.545 4.338 1.00 31.24 O ATOM 0 H ASP A 29 -1.110 7.824 4.200 1.00 14.31 H new ATOM 0 HA ASP A 29 1.368 6.676 5.147 1.00 51.10 H new ATOM 0 HB2 ASP A 29 1.020 8.776 3.718 1.00 22.35 H new ATOM 0 HB3 ASP A 29 0.407 9.564 5.158 1.00 22.35 H new ATOM 481 N PRO A 30 0.987 6.598 7.651 1.00 53.21 N ATOM 482 CA PRO A 30 0.796 6.561 9.108 1.00 63.11 C ATOM 483 C PRO A 30 1.601 7.648 9.844 1.00 42.44 C ATOM 484 O PRO A 30 1.348 7.941 11.016 1.00 32.41 O ATOM 485 CB PRO A 30 1.303 5.159 9.477 1.00 53.41 C ATOM 486 CG PRO A 30 2.364 4.877 8.468 1.00 4.22 C ATOM 487 CD PRO A 30 1.914 5.544 7.190 1.00 40.42 C ATOM 0 HA PRO A 30 -0.238 6.752 9.395 1.00 63.11 H new ATOM 0 HB2 PRO A 30 1.701 5.134 10.491 1.00 53.41 H new ATOM 0 HB3 PRO A 30 0.502 4.421 9.430 1.00 53.41 H new ATOM 0 HG2 PRO A 30 3.327 5.270 8.795 1.00 4.22 H new ATOM 0 HG3 PRO A 30 2.490 3.804 8.324 1.00 4.22 H new ATOM 0 HD2 PRO A 30 2.756 5.964 6.640 1.00 40.42 H new ATOM 0 HD3 PRO A 30 1.418 4.838 6.523 1.00 40.42 H new ATOM 495 N GLU A 31 2.562 8.255 9.147 1.00 10.40 N ATOM 496 CA GLU A 31 3.443 9.259 9.750 1.00 2.45 C ATOM 497 C GLU A 31 2.832 10.669 9.652 1.00 51.32 C ATOM 498 O GLU A 31 2.884 11.446 10.606 1.00 33.21 O ATOM 499 CB GLU A 31 4.816 9.230 9.061 1.00 31.21 C ATOM 500 CG GLU A 31 5.408 7.826 8.912 1.00 74.44 C ATOM 501 CD GLU A 31 5.597 7.104 10.240 1.00 24.32 C ATOM 502 OE1 GLU A 31 6.665 7.268 10.866 1.00 30.41 O ATOM 503 OE2 GLU A 31 4.691 6.352 10.656 1.00 62.23 O ATOM 0 H GLU A 31 2.751 8.069 8.162 1.00 10.40 H new ATOM 0 HA GLU A 31 3.562 9.017 10.806 1.00 2.45 H new ATOM 0 HB2 GLU A 31 4.725 9.682 8.073 1.00 31.21 H new ATOM 0 HB3 GLU A 31 5.510 9.847 9.631 1.00 31.21 H new ATOM 0 HG2 GLU A 31 4.756 7.231 8.273 1.00 74.44 H new ATOM 0 HG3 GLU A 31 6.371 7.898 8.406 1.00 74.44 H new ATOM 510 N THR A 32 2.263 10.995 8.488 1.00 22.45 N ATOM 511 CA THR A 32 1.629 12.310 8.270 1.00 22.10 C ATOM 512 C THR A 32 0.097 12.217 8.231 1.00 31.14 C ATOM 513 O THR A 32 -0.599 13.233 8.319 1.00 60.11 O ATOM 514 CB THR A 32 2.107 12.970 6.956 1.00 44.32 C ATOM 515 OG1 THR A 32 1.560 12.290 5.816 1.00 73.32 O ATOM 516 CG2 THR A 32 3.630 12.969 6.866 1.00 52.24 C ATOM 0 H THR A 32 2.225 10.372 7.681 1.00 22.45 H new ATOM 0 HA THR A 32 1.932 12.922 9.119 1.00 22.10 H new ATOM 0 HB THR A 32 1.754 14.001 6.960 1.00 44.32 H new ATOM 0 HG1 THR A 32 1.334 11.369 6.062 1.00 73.32 H new ATOM 0 HG21 THR A 32 3.940 13.439 5.932 1.00 52.24 H new ATOM 0 HG22 THR A 32 4.045 13.525 7.707 1.00 52.24 H new ATOM 0 HG23 THR A 32 3.995 11.942 6.894 1.00 52.24 H new ATOM 524 N GLY A 33 -0.428 11.005 8.076 1.00 41.03 N ATOM 525 CA GLY A 33 -1.872 10.796 8.086 1.00 12.11 C ATOM 526 C GLY A 33 -2.563 11.145 6.766 1.00 71.14 C ATOM 527 O GLY A 33 -3.783 11.334 6.732 1.00 12.01 O ATOM 0 H GLY A 33 0.122 10.156 7.943 1.00 41.03 H new ATOM 0 HA2 GLY A 33 -2.076 9.752 8.325 1.00 12.11 H new ATOM 0 HA3 GLY A 33 -2.310 11.397 8.883 1.00 12.11 H new ATOM 531 N LYS A 34 -1.801 11.226 5.675 1.00 61.33 N ATOM 532 CA LYS A 34 -2.377 11.550 4.358 1.00 45.24 C ATOM 533 C LYS A 34 -2.758 10.286 3.571 1.00 5.55 C ATOM 534 O LYS A 34 -2.262 9.195 3.845 1.00 74.31 O ATOM 535 CB LYS A 34 -1.399 12.390 3.522 1.00 64.13 C ATOM 536 CG LYS A 34 -0.088 11.681 3.188 1.00 42.31 C ATOM 537 CD LYS A 34 0.742 12.474 2.182 1.00 44.15 C ATOM 538 CE LYS A 34 2.136 11.881 1.992 1.00 71.01 C ATOM 539 NZ LYS A 34 2.945 11.934 3.241 1.00 43.32 N ATOM 0 H LYS A 34 -0.792 11.074 5.670 1.00 61.33 H new ATOM 0 HA LYS A 34 -3.283 12.126 4.547 1.00 45.24 H new ATOM 0 HB2 LYS A 34 -1.889 12.679 2.592 1.00 64.13 H new ATOM 0 HB3 LYS A 34 -1.174 13.309 4.063 1.00 64.13 H new ATOM 0 HG2 LYS A 34 0.489 11.534 4.101 1.00 42.31 H new ATOM 0 HG3 LYS A 34 -0.302 10.692 2.784 1.00 42.31 H new ATOM 0 HD2 LYS A 34 0.224 12.496 1.223 1.00 44.15 H new ATOM 0 HD3 LYS A 34 0.831 13.506 2.520 1.00 44.15 H new ATOM 0 HE2 LYS A 34 2.047 10.846 1.663 1.00 71.01 H new ATOM 0 HE3 LYS A 34 2.655 12.423 1.202 1.00 71.01 H new ATOM 0 HZ1 LYS A 34 3.749 12.580 3.107 1.00 43.32 H new ATOM 0 HZ2 LYS A 34 2.353 12.277 4.024 1.00 43.32 H new ATOM 0 HZ3 LYS A 34 3.299 10.982 3.466 1.00 43.32 H new ATOM 553 N VAL A 35 -3.645 10.444 2.590 1.00 23.23 N ATOM 554 CA VAL A 35 -4.026 9.342 1.700 1.00 42.41 C ATOM 555 C VAL A 35 -3.420 9.538 0.302 1.00 55.12 C ATOM 556 O VAL A 35 -3.826 10.435 -0.441 1.00 33.50 O ATOM 557 CB VAL A 35 -5.566 9.222 1.573 1.00 62.53 C ATOM 558 CG1 VAL A 35 -5.946 8.033 0.692 1.00 54.25 C ATOM 559 CG2 VAL A 35 -6.218 9.106 2.950 1.00 72.20 C ATOM 0 H VAL A 35 -4.116 11.326 2.389 1.00 23.23 H new ATOM 0 HA VAL A 35 -3.637 8.424 2.141 1.00 42.41 H new ATOM 0 HB VAL A 35 -5.938 10.130 1.098 1.00 62.53 H new ATOM 0 HG11 VAL A 35 -7.031 7.968 0.617 1.00 54.25 H new ATOM 0 HG12 VAL A 35 -5.521 8.167 -0.303 1.00 54.25 H new ATOM 0 HG13 VAL A 35 -5.557 7.115 1.132 1.00 54.25 H new ATOM 0 HG21 VAL A 35 -7.299 9.023 2.835 1.00 72.20 H new ATOM 0 HG22 VAL A 35 -5.838 8.220 3.459 1.00 72.20 H new ATOM 0 HG23 VAL A 35 -5.983 9.992 3.540 1.00 72.20 H new ATOM 569 N GLU A 36 -2.440 8.709 -0.042 1.00 24.34 N ATOM 570 CA GLU A 36 -1.774 8.778 -1.349 1.00 60.01 C ATOM 571 C GLU A 36 -2.001 7.488 -2.152 1.00 61.31 C ATOM 572 O GLU A 36 -2.002 6.395 -1.594 1.00 74.12 O ATOM 573 CB GLU A 36 -0.266 9.023 -1.160 1.00 11.42 C ATOM 574 CG GLU A 36 0.540 9.015 -2.459 1.00 61.41 C ATOM 575 CD GLU A 36 0.191 10.161 -3.397 1.00 43.44 C ATOM 576 OE1 GLU A 36 -0.880 10.108 -4.038 1.00 42.14 O ATOM 577 OE2 GLU A 36 0.995 11.110 -3.510 1.00 53.40 O ATOM 0 H GLU A 36 -2.083 7.974 0.568 1.00 24.34 H new ATOM 0 HA GLU A 36 -2.206 9.608 -1.908 1.00 60.01 H new ATOM 0 HB2 GLU A 36 -0.125 9.984 -0.665 1.00 11.42 H new ATOM 0 HB3 GLU A 36 0.134 8.259 -0.493 1.00 11.42 H new ATOM 0 HG2 GLU A 36 1.602 9.063 -2.219 1.00 61.41 H new ATOM 0 HG3 GLU A 36 0.373 8.070 -2.975 1.00 61.41 H new ATOM 584 N ILE A 37 -2.195 7.616 -3.461 1.00 54.42 N ATOM 585 CA ILE A 37 -2.425 6.451 -4.322 1.00 44.22 C ATOM 586 C ILE A 37 -1.133 6.052 -5.062 1.00 4.55 C ATOM 587 O ILE A 37 -0.710 6.724 -6.007 1.00 1.31 O ATOM 588 CB ILE A 37 -3.564 6.723 -5.340 1.00 4.53 C ATOM 589 CG1 ILE A 37 -4.812 7.256 -4.611 1.00 12.11 C ATOM 590 CG2 ILE A 37 -3.903 5.456 -6.121 1.00 33.11 C ATOM 591 CD1 ILE A 37 -5.975 7.572 -5.531 1.00 53.21 C ATOM 0 H ILE A 37 -2.198 8.510 -3.952 1.00 54.42 H new ATOM 0 HA ILE A 37 -2.729 5.623 -3.682 1.00 44.22 H new ATOM 0 HB ILE A 37 -3.222 7.478 -6.048 1.00 4.53 H new ATOM 0 HG12 ILE A 37 -5.134 6.518 -3.876 1.00 12.11 H new ATOM 0 HG13 ILE A 37 -4.542 8.157 -4.061 1.00 12.11 H new ATOM 0 HG21 ILE A 37 -4.704 5.668 -6.829 1.00 33.11 H new ATOM 0 HG22 ILE A 37 -3.021 5.115 -6.663 1.00 33.11 H new ATOM 0 HG23 ILE A 37 -4.227 4.678 -5.430 1.00 33.11 H new ATOM 0 HD11 ILE A 37 -6.815 7.942 -4.942 1.00 53.21 H new ATOM 0 HD12 ILE A 37 -5.673 8.333 -6.251 1.00 53.21 H new ATOM 0 HD13 ILE A 37 -6.274 6.669 -6.062 1.00 53.21 H new ATOM 603 N ALA A 38 -0.516 4.955 -4.623 1.00 15.34 N ATOM 604 CA ALA A 38 0.803 4.538 -5.126 1.00 4.33 C ATOM 605 C ALA A 38 0.715 3.475 -6.234 1.00 62.23 C ATOM 606 O ALA A 38 -0.228 2.685 -6.285 1.00 33.42 O ATOM 607 CB ALA A 38 1.651 4.017 -3.971 1.00 3.21 C ATOM 0 H ALA A 38 -0.907 4.333 -3.916 1.00 15.34 H new ATOM 0 HA ALA A 38 1.269 5.417 -5.570 1.00 4.33 H new ATOM 0 HB1 ALA A 38 2.627 3.709 -4.346 1.00 3.21 H new ATOM 0 HB2 ALA A 38 1.780 4.805 -3.229 1.00 3.21 H new ATOM 0 HB3 ALA A 38 1.153 3.164 -3.510 1.00 3.21 H new ATOM 613 N GLU A 39 1.714 3.459 -7.116 1.00 42.10 N ATOM 614 CA GLU A 39 1.788 2.476 -8.208 1.00 51.35 C ATOM 615 C GLU A 39 2.480 1.183 -7.739 1.00 3.22 C ATOM 616 O GLU A 39 3.597 1.222 -7.219 1.00 31.01 O ATOM 617 CB GLU A 39 2.556 3.071 -9.399 1.00 22.45 C ATOM 618 CG GLU A 39 2.012 4.413 -9.878 1.00 52.11 C ATOM 619 CD GLU A 39 2.793 4.975 -11.058 1.00 54.13 C ATOM 620 OE1 GLU A 39 3.907 5.509 -10.843 1.00 23.44 O ATOM 621 OE2 GLU A 39 2.304 4.875 -12.206 1.00 20.54 O ATOM 0 H GLU A 39 2.491 4.119 -7.099 1.00 42.10 H new ATOM 0 HA GLU A 39 0.771 2.232 -8.516 1.00 51.35 H new ATOM 0 HB2 GLU A 39 3.602 3.193 -9.119 1.00 22.45 H new ATOM 0 HB3 GLU A 39 2.528 2.363 -10.227 1.00 22.45 H new ATOM 0 HG2 GLU A 39 0.966 4.296 -10.162 1.00 52.11 H new ATOM 0 HG3 GLU A 39 2.041 5.127 -9.055 1.00 52.11 H new ATOM 628 N ILE A 40 1.824 0.040 -7.931 1.00 40.13 N ATOM 629 CA ILE A 40 2.357 -1.246 -7.452 1.00 44.10 C ATOM 630 C ILE A 40 3.373 -1.858 -8.436 1.00 63.05 C ATOM 631 O ILE A 40 3.017 -2.251 -9.550 1.00 41.34 O ATOM 632 CB ILE A 40 1.213 -2.265 -7.208 1.00 20.25 C ATOM 633 CG1 ILE A 40 0.166 -1.675 -6.245 1.00 54.45 C ATOM 634 CG2 ILE A 40 1.769 -3.584 -6.667 1.00 3.22 C ATOM 635 CD1 ILE A 40 -1.011 -2.592 -5.984 1.00 41.03 C ATOM 0 H ILE A 40 0.927 -0.028 -8.412 1.00 40.13 H new ATOM 0 HA ILE A 40 2.869 -1.036 -6.513 1.00 44.10 H new ATOM 0 HB ILE A 40 0.725 -2.471 -8.161 1.00 20.25 H new ATOM 0 HG12 ILE A 40 0.650 -1.441 -5.297 1.00 54.45 H new ATOM 0 HG13 ILE A 40 -0.202 -0.735 -6.655 1.00 54.45 H new ATOM 0 HG21 ILE A 40 0.950 -4.284 -6.503 1.00 3.22 H new ATOM 0 HG22 ILE A 40 2.469 -4.007 -7.388 1.00 3.22 H new ATOM 0 HG23 ILE A 40 2.285 -3.402 -5.724 1.00 3.22 H new ATOM 0 HD11 ILE A 40 -1.705 -2.107 -5.297 1.00 41.03 H new ATOM 0 HD12 ILE A 40 -1.521 -2.806 -6.923 1.00 41.03 H new ATOM 0 HD13 ILE A 40 -0.656 -3.524 -5.543 1.00 41.03 H new ATOM 647 N ARG A 41 4.640 -1.938 -8.017 1.00 65.21 N ATOM 648 CA ARG A 41 5.687 -2.576 -8.827 1.00 60.30 C ATOM 649 C ARG A 41 5.667 -4.103 -8.632 1.00 22.44 C ATOM 650 O ARG A 41 5.585 -4.866 -9.597 1.00 2.43 O ATOM 651 CB ARG A 41 7.077 -2.023 -8.462 1.00 71.14 C ATOM 652 CG ARG A 41 7.128 -0.503 -8.309 1.00 51.31 C ATOM 653 CD ARG A 41 8.563 0.025 -8.299 1.00 72.24 C ATOM 654 NE ARG A 41 9.449 -0.751 -7.429 1.00 21.23 N ATOM 655 CZ ARG A 41 10.578 -0.303 -6.942 1.00 2.23 C ATOM 656 NH1 ARG A 41 10.926 0.935 -7.096 1.00 34.05 N ATOM 657 NH2 ARG A 41 11.350 -1.100 -6.280 1.00 53.41 N ATOM 0 H ARG A 41 4.967 -1.570 -7.123 1.00 65.21 H new ATOM 0 HA ARG A 41 5.484 -2.349 -9.874 1.00 60.30 H new ATOM 0 HB2 ARG A 41 7.404 -2.482 -7.529 1.00 71.14 H new ATOM 0 HB3 ARG A 41 7.788 -2.323 -9.231 1.00 71.14 H new ATOM 0 HG2 ARG A 41 6.576 -0.038 -9.126 1.00 51.31 H new ATOM 0 HG3 ARG A 41 6.630 -0.215 -7.383 1.00 51.31 H new ATOM 0 HD2 ARG A 41 8.957 0.012 -9.315 1.00 72.24 H new ATOM 0 HD3 ARG A 41 8.560 1.065 -7.972 1.00 72.24 H new ATOM 0 HE ARG A 41 9.168 -1.701 -7.187 1.00 21.23 H new ATOM 0 HH11 ARG A 41 10.317 1.577 -7.603 1.00 34.05 H new ATOM 0 HH12 ARG A 41 11.809 1.268 -6.710 1.00 34.05 H new ATOM 0 HH21 ARG A 41 11.078 -2.073 -6.139 1.00 53.41 H new ATOM 0 HH22 ARG A 41 12.231 -0.756 -5.898 1.00 53.41 H new ATOM 671 N ASN A 42 5.735 -4.535 -7.371 1.00 61.10 N ATOM 672 CA ASN A 42 5.697 -5.963 -7.020 1.00 22.15 C ATOM 673 C ASN A 42 4.483 -6.271 -6.129 1.00 1.04 C ATOM 674 O ASN A 42 4.074 -5.445 -5.312 1.00 11.33 O ATOM 675 CB ASN A 42 6.995 -6.373 -6.305 1.00 0.14 C ATOM 676 CG ASN A 42 7.005 -7.838 -5.899 1.00 24.13 C ATOM 677 OD1 ASN A 42 6.404 -8.682 -6.550 1.00 20.23 O ATOM 678 ND2 ASN A 42 7.690 -8.147 -4.819 1.00 42.14 N ATOM 0 H ASN A 42 5.817 -3.913 -6.567 1.00 61.10 H new ATOM 0 HA ASN A 42 5.605 -6.539 -7.941 1.00 22.15 H new ATOM 0 HB2 ASN A 42 7.843 -6.176 -6.960 1.00 0.14 H new ATOM 0 HB3 ASN A 42 7.127 -5.754 -5.418 1.00 0.14 H new ATOM 0 HD21 ASN A 42 7.732 -9.115 -4.501 1.00 42.14 H new ATOM 0 HD22 ASN A 42 8.180 -7.418 -4.300 1.00 42.14 H new ATOM 685 N VAL A 43 3.935 -7.476 -6.269 1.00 14.21 N ATOM 686 CA VAL A 43 2.682 -7.847 -5.594 1.00 64.34 C ATOM 687 C VAL A 43 2.886 -8.885 -4.471 1.00 63.25 C ATOM 688 O VAL A 43 1.919 -9.448 -3.957 1.00 11.12 O ATOM 689 CB VAL A 43 1.664 -8.407 -6.619 1.00 43.45 C ATOM 690 CG1 VAL A 43 1.305 -7.350 -7.665 1.00 64.02 C ATOM 691 CG2 VAL A 43 2.210 -9.667 -7.292 1.00 51.03 C ATOM 0 H VAL A 43 4.336 -8.217 -6.844 1.00 14.21 H new ATOM 0 HA VAL A 43 2.300 -6.935 -5.136 1.00 64.34 H new ATOM 0 HB VAL A 43 0.755 -8.673 -6.080 1.00 43.45 H new ATOM 0 HG11 VAL A 43 0.589 -7.767 -8.373 1.00 64.02 H new ATOM 0 HG12 VAL A 43 0.864 -6.484 -7.171 1.00 64.02 H new ATOM 0 HG13 VAL A 43 2.206 -7.044 -8.197 1.00 64.02 H new ATOM 0 HG21 VAL A 43 1.479 -10.043 -8.008 1.00 51.03 H new ATOM 0 HG22 VAL A 43 3.138 -9.429 -7.812 1.00 51.03 H new ATOM 0 HG23 VAL A 43 2.403 -10.429 -6.536 1.00 51.03 H new ATOM 933 N ILE A 58 -2.520 -10.390 -4.791 1.00 1.33 N ATOM 934 CA ILE A 58 -2.378 -9.500 -3.633 1.00 15.25 C ATOM 935 C ILE A 58 -3.394 -9.872 -2.539 1.00 64.04 C ATOM 936 O ILE A 58 -4.602 -9.895 -2.786 1.00 1.23 O ATOM 937 CB ILE A 58 -2.577 -8.017 -4.041 1.00 1.25 C ATOM 938 CG1 ILE A 58 -1.656 -7.655 -5.220 1.00 14.20 C ATOM 939 CG2 ILE A 58 -2.314 -7.095 -2.851 1.00 73.42 C ATOM 940 CD1 ILE A 58 -1.818 -6.231 -5.722 1.00 73.34 C ATOM 0 HA ILE A 58 -1.367 -9.623 -3.244 1.00 15.25 H new ATOM 0 HB ILE A 58 -3.611 -7.882 -4.358 1.00 1.25 H new ATOM 0 HG12 ILE A 58 -0.620 -7.806 -4.917 1.00 14.20 H new ATOM 0 HG13 ILE A 58 -1.851 -8.343 -6.043 1.00 14.20 H new ATOM 0 HG21 ILE A 58 -2.458 -6.058 -3.155 1.00 73.42 H new ATOM 0 HG22 ILE A 58 -3.006 -7.336 -2.044 1.00 73.42 H new ATOM 0 HG23 ILE A 58 -1.290 -7.232 -2.504 1.00 73.42 H new ATOM 0 HD11 ILE A 58 -1.134 -6.058 -6.552 1.00 73.34 H new ATOM 0 HD12 ILE A 58 -2.843 -6.078 -6.059 1.00 73.34 H new ATOM 0 HD13 ILE A 58 -1.594 -5.533 -4.915 1.00 73.34 H new ATOM 952 N THR A 59 -2.902 -10.163 -1.335 1.00 22.44 N ATOM 953 CA THR A 59 -3.757 -10.642 -0.236 1.00 54.44 C ATOM 954 C THR A 59 -3.749 -9.684 0.965 1.00 61.44 C ATOM 955 O THR A 59 -2.836 -8.874 1.130 1.00 1.51 O ATOM 956 CB THR A 59 -3.315 -12.050 0.241 1.00 73.15 C ATOM 957 OG1 THR A 59 -2.009 -11.991 0.837 1.00 24.51 O ATOM 958 CG2 THR A 59 -3.295 -13.034 -0.925 1.00 13.24 C ATOM 0 H THR A 59 -1.915 -10.077 -1.090 1.00 22.44 H new ATOM 0 HA THR A 59 -4.770 -10.690 -0.635 1.00 54.44 H new ATOM 0 HB THR A 59 -4.035 -12.394 0.984 1.00 73.15 H new ATOM 0 HG1 THR A 59 -1.744 -12.886 1.135 1.00 24.51 H new ATOM 0 HG21 THR A 59 -2.982 -14.015 -0.568 1.00 13.24 H new ATOM 0 HG22 THR A 59 -4.293 -13.106 -1.357 1.00 13.24 H new ATOM 0 HG23 THR A 59 -2.595 -12.684 -1.684 1.00 13.24 H new ATOM 966 N ARG A 60 -4.774 -9.789 1.812 1.00 44.11 N ATOM 967 CA ARG A 60 -4.895 -8.934 2.999 1.00 54.35 C ATOM 968 C ARG A 60 -3.757 -9.201 3.995 1.00 3.45 C ATOM 969 O ARG A 60 -3.408 -10.352 4.258 1.00 25.24 O ATOM 970 CB ARG A 60 -6.248 -9.168 3.680 1.00 43.21 C ATOM 971 CG ARG A 60 -6.506 -8.258 4.880 1.00 62.04 C ATOM 972 CD ARG A 60 -7.806 -8.618 5.591 1.00 55.35 C ATOM 973 NE ARG A 60 -8.145 -7.674 6.653 1.00 3.21 N ATOM 974 CZ ARG A 60 -9.026 -7.910 7.586 1.00 12.41 C ATOM 975 NH1 ARG A 60 -9.634 -9.052 7.646 1.00 60.42 N ATOM 976 NH2 ARG A 60 -9.294 -7.003 8.466 1.00 52.25 N ATOM 0 H ARG A 60 -5.535 -10.459 1.700 1.00 44.11 H new ATOM 0 HA ARG A 60 -4.827 -7.896 2.674 1.00 54.35 H new ATOM 0 HB2 ARG A 60 -7.042 -9.020 2.948 1.00 43.21 H new ATOM 0 HB3 ARG A 60 -6.304 -10.207 4.006 1.00 43.21 H new ATOM 0 HG2 ARG A 60 -5.675 -8.335 5.581 1.00 62.04 H new ATOM 0 HG3 ARG A 60 -6.548 -7.221 4.548 1.00 62.04 H new ATOM 0 HD2 ARG A 60 -8.617 -8.648 4.864 1.00 55.35 H new ATOM 0 HD3 ARG A 60 -7.720 -9.619 6.014 1.00 55.35 H new ATOM 0 HE ARG A 60 -7.663 -6.775 6.666 1.00 3.21 H new ATOM 0 HH11 ARG A 60 -9.426 -9.777 6.960 1.00 60.42 H new ATOM 0 HH12 ARG A 60 -10.321 -9.226 8.380 1.00 60.42 H new ATOM 0 HH21 ARG A 60 -8.817 -6.102 8.431 1.00 52.25 H new ATOM 0 HH22 ARG A 60 -9.983 -7.188 9.195 1.00 52.25 H new ATOM 990 N GLY A 61 -3.186 -8.134 4.544 1.00 25.44 N ATOM 991 CA GLY A 61 -2.074 -8.272 5.478 1.00 2.23 C ATOM 992 C GLY A 61 -0.719 -8.399 4.785 1.00 32.51 C ATOM 993 O GLY A 61 0.326 -8.252 5.422 1.00 60.11 O ATOM 0 H GLY A 61 -3.471 -7.172 4.361 1.00 25.44 H new ATOM 0 HA2 GLY A 61 -2.056 -7.408 6.142 1.00 2.23 H new ATOM 0 HA3 GLY A 61 -2.239 -9.150 6.103 1.00 2.23 H new ATOM 997 N ALA A 62 -0.732 -8.668 3.479 1.00 51.21 N ATOM 998 CA ALA A 62 0.501 -8.823 2.702 1.00 4.04 C ATOM 999 C ALA A 62 1.121 -7.461 2.358 1.00 75.42 C ATOM 1000 O ALA A 62 0.415 -6.470 2.180 1.00 44.31 O ATOM 1001 CB ALA A 62 0.225 -9.616 1.429 1.00 62.31 C ATOM 0 H ALA A 62 -1.586 -8.784 2.934 1.00 51.21 H new ATOM 0 HA ALA A 62 1.217 -9.371 3.314 1.00 4.04 H new ATOM 0 HB1 ALA A 62 1.149 -9.724 0.860 1.00 62.31 H new ATOM 0 HB2 ALA A 62 -0.158 -10.602 1.691 1.00 62.31 H new ATOM 0 HB3 ALA A 62 -0.513 -9.089 0.825 1.00 62.31 H new ATOM 1007 N VAL A 63 2.445 -7.419 2.275 1.00 61.32 N ATOM 1008 CA VAL A 63 3.162 -6.186 1.942 1.00 0.15 C ATOM 1009 C VAL A 63 3.601 -6.175 0.467 1.00 30.12 C ATOM 1010 O VAL A 63 4.362 -7.036 0.027 1.00 0.14 O ATOM 1011 CB VAL A 63 4.403 -6.001 2.853 1.00 0.51 C ATOM 1012 CG1 VAL A 63 5.130 -4.696 2.528 1.00 0.23 C ATOM 1013 CG2 VAL A 63 4.000 -6.052 4.329 1.00 20.13 C ATOM 0 H VAL A 63 3.049 -8.225 2.434 1.00 61.32 H new ATOM 0 HA VAL A 63 2.472 -5.358 2.108 1.00 0.15 H new ATOM 0 HB VAL A 63 5.093 -6.823 2.661 1.00 0.51 H new ATOM 0 HG11 VAL A 63 5.997 -4.590 3.181 1.00 0.23 H new ATOM 0 HG12 VAL A 63 5.458 -4.711 1.489 1.00 0.23 H new ATOM 0 HG13 VAL A 63 4.454 -3.855 2.683 1.00 0.23 H new ATOM 0 HG21 VAL A 63 4.884 -5.920 4.952 1.00 20.13 H new ATOM 0 HG22 VAL A 63 3.286 -5.255 4.539 1.00 20.13 H new ATOM 0 HG23 VAL A 63 3.542 -7.017 4.548 1.00 20.13 H new ATOM 1023 N VAL A 64 3.119 -5.194 -0.291 1.00 61.55 N ATOM 1024 CA VAL A 64 3.474 -5.058 -1.708 1.00 24.21 C ATOM 1025 C VAL A 64 4.509 -3.942 -1.920 1.00 45.40 C ATOM 1026 O VAL A 64 4.632 -3.023 -1.105 1.00 72.34 O ATOM 1027 CB VAL A 64 2.221 -4.767 -2.576 1.00 5.44 C ATOM 1028 CG1 VAL A 64 1.214 -5.912 -2.466 1.00 42.24 C ATOM 1029 CG2 VAL A 64 1.578 -3.433 -2.183 1.00 52.11 C ATOM 0 H VAL A 64 2.479 -4.477 0.050 1.00 61.55 H new ATOM 0 HA VAL A 64 3.909 -6.008 -2.019 1.00 24.21 H new ATOM 0 HB VAL A 64 2.538 -4.690 -3.616 1.00 5.44 H new ATOM 0 HG11 VAL A 64 0.342 -5.690 -3.081 1.00 42.24 H new ATOM 0 HG12 VAL A 64 1.676 -6.837 -2.811 1.00 42.24 H new ATOM 0 HG13 VAL A 64 0.905 -6.026 -1.427 1.00 42.24 H new ATOM 0 HG21 VAL A 64 0.702 -3.254 -2.807 1.00 52.11 H new ATOM 0 HG22 VAL A 64 1.277 -3.469 -1.136 1.00 52.11 H new ATOM 0 HG23 VAL A 64 2.297 -2.626 -2.326 1.00 52.11 H new ATOM 1039 N GLU A 65 5.253 -4.026 -3.018 1.00 1.23 N ATOM 1040 CA GLU A 65 6.292 -3.038 -3.324 1.00 1.00 C ATOM 1041 C GLU A 65 5.773 -1.983 -4.308 1.00 41.51 C ATOM 1042 O GLU A 65 5.610 -2.255 -5.498 1.00 21.53 O ATOM 1043 CB GLU A 65 7.529 -3.732 -3.909 1.00 32.13 C ATOM 1044 CG GLU A 65 8.682 -2.780 -4.209 1.00 10.33 C ATOM 1045 CD GLU A 65 9.848 -3.466 -4.905 1.00 72.11 C ATOM 1046 OE1 GLU A 65 10.739 -3.994 -4.210 1.00 40.11 O ATOM 1047 OE2 GLU A 65 9.885 -3.468 -6.155 1.00 42.40 O ATOM 0 H GLU A 65 5.159 -4.766 -3.713 1.00 1.23 H new ATOM 0 HA GLU A 65 6.567 -2.538 -2.395 1.00 1.00 H new ATOM 0 HB2 GLU A 65 7.872 -4.494 -3.209 1.00 32.13 H new ATOM 0 HB3 GLU A 65 7.246 -4.246 -4.827 1.00 32.13 H new ATOM 0 HG2 GLU A 65 8.320 -1.964 -4.835 1.00 10.33 H new ATOM 0 HG3 GLU A 65 9.032 -2.335 -3.277 1.00 10.33 H new ATOM 1054 N THR A 66 5.508 -0.782 -3.806 1.00 61.34 N ATOM 1055 CA THR A 66 5.004 0.320 -4.639 1.00 72.42 C ATOM 1056 C THR A 66 6.105 1.335 -4.956 1.00 22.15 C ATOM 1057 O THR A 66 7.192 1.286 -4.383 1.00 4.31 O ATOM 1058 CB THR A 66 3.847 1.071 -3.947 1.00 45.11 C ATOM 1059 OG1 THR A 66 4.340 1.768 -2.790 1.00 20.30 O ATOM 1060 CG2 THR A 66 2.738 0.108 -3.533 1.00 11.50 C ATOM 0 H THR A 66 5.632 -0.540 -2.823 1.00 61.34 H new ATOM 0 HA THR A 66 4.647 -0.137 -5.562 1.00 72.42 H new ATOM 0 HB THR A 66 3.433 1.787 -4.657 1.00 45.11 H new ATOM 0 HG1 THR A 66 4.886 1.160 -2.250 1.00 20.30 H new ATOM 0 HG21 THR A 66 1.936 0.664 -3.048 1.00 11.50 H new ATOM 0 HG22 THR A 66 2.347 -0.398 -4.416 1.00 11.50 H new ATOM 0 HG23 THR A 66 3.138 -0.631 -2.839 1.00 11.50 H new ATOM 1068 N ASN A 67 5.806 2.269 -5.859 1.00 64.15 N ATOM 1069 CA ASN A 67 6.748 3.327 -6.239 1.00 4.22 C ATOM 1070 C ASN A 67 7.189 4.154 -5.018 1.00 40.43 C ATOM 1071 O ASN A 67 8.306 4.675 -4.977 1.00 73.35 O ATOM 1072 CB ASN A 67 6.114 4.240 -7.296 1.00 50.54 C ATOM 1073 CG ASN A 67 4.817 4.872 -6.823 1.00 51.14 C ATOM 1074 OD1 ASN A 67 4.096 4.309 -6.007 1.00 31.02 O ATOM 1075 ND2 ASN A 67 4.504 6.044 -7.331 1.00 45.13 N ATOM 0 H ASN A 67 4.911 2.316 -6.346 1.00 64.15 H new ATOM 0 HA ASN A 67 7.635 2.853 -6.658 1.00 4.22 H new ATOM 0 HB2 ASN A 67 6.821 5.026 -7.562 1.00 50.54 H new ATOM 0 HB3 ASN A 67 5.923 3.663 -8.201 1.00 50.54 H new ATOM 0 HD21 ASN A 67 3.641 6.509 -7.048 1.00 45.13 H new ATOM 0 HD22 ASN A 67 5.124 6.488 -8.008 1.00 45.13 H new ATOM 1082 N LEU A 68 6.299 4.279 -4.033 1.00 42.15 N ATOM 1083 CA LEU A 68 6.622 4.970 -2.777 1.00 13.14 C ATOM 1084 C LEU A 68 7.461 4.074 -1.856 1.00 60.31 C ATOM 1085 O LEU A 68 8.367 4.545 -1.163 1.00 71.42 O ATOM 1086 CB LEU A 68 5.337 5.395 -2.051 1.00 53.54 C ATOM 1087 CG LEU A 68 4.410 6.337 -2.835 1.00 73.33 C ATOM 1088 CD1 LEU A 68 3.181 6.694 -2.007 1.00 35.32 C ATOM 1089 CD2 LEU A 68 5.153 7.600 -3.271 1.00 32.13 C ATOM 0 H LEU A 68 5.348 3.912 -4.077 1.00 42.15 H new ATOM 0 HA LEU A 68 7.204 5.857 -3.026 1.00 13.14 H new ATOM 0 HB2 LEU A 68 4.776 4.498 -1.789 1.00 53.54 H new ATOM 0 HB3 LEU A 68 5.614 5.882 -1.116 1.00 53.54 H new ATOM 0 HG LEU A 68 4.079 5.814 -3.733 1.00 73.33 H new ATOM 0 HD11 LEU A 68 2.538 7.362 -2.580 1.00 35.32 H new ATOM 0 HD12 LEU A 68 2.632 5.785 -1.760 1.00 35.32 H new ATOM 0 HD13 LEU A 68 3.493 7.191 -1.088 1.00 35.32 H new ATOM 0 HD21 LEU A 68 4.474 8.249 -3.824 1.00 32.13 H new ATOM 0 HD22 LEU A 68 5.523 8.127 -2.391 1.00 32.13 H new ATOM 0 HD23 LEU A 68 5.993 7.326 -3.909 1.00 32.13 H new ATOM 1101 N GLY A 69 7.162 2.778 -1.860 1.00 14.15 N ATOM 1102 CA GLY A 69 7.862 1.837 -0.993 1.00 4.22 C ATOM 1103 C GLY A 69 6.983 0.667 -0.563 1.00 14.04 C ATOM 1104 O GLY A 69 6.069 0.272 -1.284 1.00 11.43 O ATOM 0 H GLY A 69 6.444 2.358 -2.450 1.00 14.15 H new ATOM 0 HA2 GLY A 69 8.740 1.454 -1.513 1.00 4.22 H new ATOM 0 HA3 GLY A 69 8.220 2.362 -0.107 1.00 4.22 H new ATOM 1108 N ASN A 70 7.255 0.114 0.615 1.00 32.11 N ATOM 1109 CA ASN A 70 6.505 -1.041 1.121 1.00 45.40 C ATOM 1110 C ASN A 70 5.116 -0.624 1.636 1.00 61.13 C ATOM 1111 O ASN A 70 4.990 0.302 2.434 1.00 44.15 O ATOM 1112 CB ASN A 70 7.298 -1.728 2.239 1.00 4.21 C ATOM 1113 CG ASN A 70 8.683 -2.169 1.796 1.00 53.31 C ATOM 1114 OD1 ASN A 70 9.625 -2.166 2.579 1.00 33.43 O ATOM 1115 ND2 ASN A 70 8.824 -2.556 0.541 1.00 50.42 N ATOM 0 H ASN A 70 7.989 0.444 1.241 1.00 32.11 H new ATOM 0 HA ASN A 70 6.361 -1.740 0.297 1.00 45.40 H new ATOM 0 HB2 ASN A 70 7.392 -1.045 3.083 1.00 4.21 H new ATOM 0 HB3 ASN A 70 6.741 -2.596 2.592 1.00 4.21 H new ATOM 0 HD21 ASN A 70 9.735 -2.863 0.201 1.00 50.42 H new ATOM 0 HD22 ASN A 70 8.021 -2.548 -0.088 1.00 50.42 H new ATOM 1122 N VAL A 71 4.078 -1.311 1.168 1.00 74.11 N ATOM 1123 CA VAL A 71 2.700 -1.018 1.580 1.00 51.44 C ATOM 1124 C VAL A 71 1.973 -2.292 2.046 1.00 24.53 C ATOM 1125 O VAL A 71 1.938 -3.290 1.331 1.00 11.23 O ATOM 1126 CB VAL A 71 1.900 -0.361 0.427 1.00 10.44 C ATOM 1127 CG1 VAL A 71 0.449 -0.103 0.839 1.00 5.12 C ATOM 1128 CG2 VAL A 71 2.572 0.934 -0.027 1.00 32.12 C ATOM 0 H VAL A 71 4.161 -2.078 0.501 1.00 74.11 H new ATOM 0 HA VAL A 71 2.758 -0.320 2.415 1.00 51.44 H new ATOM 0 HB VAL A 71 1.891 -1.056 -0.413 1.00 10.44 H new ATOM 0 HG11 VAL A 71 -0.088 0.358 0.010 1.00 5.12 H new ATOM 0 HG12 VAL A 71 -0.029 -1.047 1.100 1.00 5.12 H new ATOM 0 HG13 VAL A 71 0.429 0.564 1.701 1.00 5.12 H new ATOM 0 HG21 VAL A 71 1.994 1.379 -0.837 1.00 32.12 H new ATOM 0 HG22 VAL A 71 2.621 1.631 0.809 1.00 32.12 H new ATOM 0 HG23 VAL A 71 3.581 0.717 -0.378 1.00 32.12 H new ATOM 1138 N ARG A 72 1.399 -2.255 3.246 1.00 15.03 N ATOM 1139 CA ARG A 72 0.699 -3.420 3.810 1.00 51.44 C ATOM 1140 C ARG A 72 -0.816 -3.346 3.554 1.00 34.14 C ATOM 1141 O ARG A 72 -1.479 -2.404 3.985 1.00 32.13 O ATOM 1142 CB ARG A 72 0.977 -3.522 5.318 1.00 50.24 C ATOM 1143 CG ARG A 72 0.414 -4.781 5.973 1.00 2.53 C ATOM 1144 CD ARG A 72 0.841 -4.902 7.435 1.00 53.20 C ATOM 1145 NE ARG A 72 2.283 -5.130 7.581 1.00 72.54 N ATOM 1146 CZ ARG A 72 2.937 -4.984 8.708 1.00 23.04 C ATOM 1147 NH1 ARG A 72 2.331 -4.559 9.773 1.00 65.53 N ATOM 1148 NH2 ARG A 72 4.204 -5.257 8.769 1.00 0.33 N ATOM 0 H ARG A 72 1.402 -1.434 3.851 1.00 15.03 H new ATOM 0 HA ARG A 72 1.078 -4.313 3.312 1.00 51.44 H new ATOM 0 HB2 ARG A 72 2.054 -3.492 5.481 1.00 50.24 H new ATOM 0 HB3 ARG A 72 0.555 -2.648 5.814 1.00 50.24 H new ATOM 0 HG2 ARG A 72 -0.674 -4.766 5.913 1.00 2.53 H new ATOM 0 HG3 ARG A 72 0.752 -5.659 5.422 1.00 2.53 H new ATOM 0 HD2 ARG A 72 0.564 -3.992 7.968 1.00 53.20 H new ATOM 0 HD3 ARG A 72 0.297 -5.723 7.902 1.00 53.20 H new ATOM 0 HE ARG A 72 2.808 -5.420 6.756 1.00 72.54 H new ATOM 0 HH11 ARG A 72 1.337 -4.335 9.739 1.00 65.53 H new ATOM 0 HH12 ARG A 72 2.849 -4.449 10.645 1.00 65.53 H new ATOM 0 HH21 ARG A 72 4.695 -5.587 7.938 1.00 0.33 H new ATOM 0 HH22 ARG A 72 4.709 -5.142 9.648 1.00 0.33 H new ATOM 1162 N VAL A 73 -1.352 -4.350 2.859 1.00 62.05 N ATOM 1163 CA VAL A 73 -2.779 -4.385 2.502 1.00 51.21 C ATOM 1164 C VAL A 73 -3.684 -4.498 3.745 1.00 12.13 C ATOM 1165 O VAL A 73 -3.440 -5.324 4.627 1.00 15.34 O ATOM 1166 CB VAL A 73 -3.092 -5.576 1.562 1.00 4.03 C ATOM 1167 CG1 VAL A 73 -4.529 -5.505 1.056 1.00 21.40 C ATOM 1168 CG2 VAL A 73 -2.108 -5.630 0.395 1.00 14.42 C ATOM 0 H VAL A 73 -0.820 -5.155 2.529 1.00 62.05 H new ATOM 0 HA VAL A 73 -2.987 -3.444 1.993 1.00 51.21 H new ATOM 0 HB VAL A 73 -2.979 -6.495 2.138 1.00 4.03 H new ATOM 0 HG11 VAL A 73 -4.725 -6.352 0.398 1.00 21.40 H new ATOM 0 HG12 VAL A 73 -5.215 -5.537 1.903 1.00 21.40 H new ATOM 0 HG13 VAL A 73 -4.675 -4.576 0.505 1.00 21.40 H new ATOM 0 HG21 VAL A 73 -2.352 -6.476 -0.248 1.00 14.42 H new ATOM 0 HG22 VAL A 73 -2.174 -4.706 -0.180 1.00 14.42 H new ATOM 0 HG23 VAL A 73 -1.094 -5.747 0.779 1.00 14.42 H new ATOM 1178 N THR A 74 -4.739 -3.680 3.795 1.00 32.13 N ATOM 1179 CA THR A 74 -5.679 -3.680 4.932 1.00 15.23 C ATOM 1180 C THR A 74 -6.927 -4.531 4.655 1.00 25.30 C ATOM 1181 O THR A 74 -7.312 -5.366 5.472 1.00 22.31 O ATOM 1182 CB THR A 74 -6.137 -2.245 5.290 1.00 21.55 C ATOM 1183 OG1 THR A 74 -6.809 -1.651 4.170 1.00 71.31 O ATOM 1184 CG2 THR A 74 -4.949 -1.372 5.693 1.00 31.31 C ATOM 0 H THR A 74 -4.968 -3.007 3.064 1.00 32.13 H new ATOM 0 HA THR A 74 -5.131 -4.113 5.769 1.00 15.23 H new ATOM 0 HB THR A 74 -6.821 -2.311 6.136 1.00 21.55 H new ATOM 0 HG1 THR A 74 -7.097 -0.744 4.405 1.00 71.31 H new ATOM 0 HG21 THR A 74 -5.301 -0.370 5.939 1.00 31.31 H new ATOM 0 HG22 THR A 74 -4.456 -1.807 6.562 1.00 31.31 H new ATOM 0 HG23 THR A 74 -4.242 -1.315 4.865 1.00 31.31 H new ATOM 1192 N SER A 75 -7.566 -4.308 3.509 1.00 71.14 N ATOM 1193 CA SER A 75 -8.788 -5.046 3.135 1.00 12.14 C ATOM 1194 C SER A 75 -8.513 -6.116 2.063 1.00 54.43 C ATOM 1195 O SER A 75 -7.364 -6.435 1.770 1.00 72.31 O ATOM 1196 CB SER A 75 -9.859 -4.065 2.627 1.00 63.11 C ATOM 1197 OG SER A 75 -10.276 -3.170 3.654 1.00 62.11 O ATOM 0 H SER A 75 -7.264 -3.623 2.817 1.00 71.14 H new ATOM 0 HA SER A 75 -9.147 -5.557 4.028 1.00 12.14 H new ATOM 0 HB2 SER A 75 -9.463 -3.496 1.786 1.00 63.11 H new ATOM 0 HB3 SER A 75 -10.719 -4.623 2.258 1.00 63.11 H new ATOM 0 HG SER A 75 -10.955 -2.559 3.299 1.00 62.11 H new ATOM 1284 N VAL A 82 -11.137 -1.243 -5.621 1.00 34.34 N ATOM 1285 CA VAL A 82 -10.065 -0.506 -4.938 1.00 13.15 C ATOM 1286 C VAL A 82 -9.282 -1.388 -3.946 1.00 1.51 C ATOM 1287 O VAL A 82 -9.838 -2.290 -3.313 1.00 53.33 O ATOM 1288 CB VAL A 82 -10.637 0.731 -4.193 1.00 73.33 C ATOM 1289 CG1 VAL A 82 -11.636 0.307 -3.114 1.00 14.21 C ATOM 1290 CG2 VAL A 82 -9.514 1.584 -3.602 1.00 33.54 C ATOM 0 HA VAL A 82 -9.371 -0.180 -5.713 1.00 13.15 H new ATOM 0 HB VAL A 82 -11.171 1.343 -4.920 1.00 73.33 H new ATOM 0 HG11 VAL A 82 -12.022 1.192 -2.607 1.00 14.21 H new ATOM 0 HG12 VAL A 82 -12.461 -0.236 -3.575 1.00 14.21 H new ATOM 0 HG13 VAL A 82 -11.138 -0.337 -2.390 1.00 14.21 H new ATOM 0 HG21 VAL A 82 -9.943 2.443 -3.086 1.00 33.54 H new ATOM 0 HG22 VAL A 82 -8.937 0.987 -2.895 1.00 33.54 H new ATOM 0 HG23 VAL A 82 -8.860 1.930 -4.403 1.00 33.54 H new ATOM 1300 N ILE A 83 -7.976 -1.136 -3.841 1.00 4.31 N ATOM 1301 CA ILE A 83 -7.121 -1.815 -2.860 1.00 72.35 C ATOM 1302 C ILE A 83 -6.619 -0.813 -1.807 1.00 22.23 C ATOM 1303 O ILE A 83 -6.043 0.221 -2.152 1.00 35.22 O ATOM 1304 CB ILE A 83 -5.891 -2.509 -3.523 1.00 60.51 C ATOM 1305 CG1 ILE A 83 -6.320 -3.514 -4.612 1.00 74.14 C ATOM 1306 CG2 ILE A 83 -5.039 -3.211 -2.463 1.00 32.33 C ATOM 1307 CD1 ILE A 83 -6.722 -2.880 -5.928 1.00 43.24 C ATOM 0 H ILE A 83 -7.483 -0.462 -4.427 1.00 4.31 H new ATOM 0 HA ILE A 83 -7.733 -2.585 -2.390 1.00 72.35 H new ATOM 0 HB ILE A 83 -5.296 -1.732 -4.004 1.00 60.51 H new ATOM 0 HG12 ILE A 83 -5.498 -4.207 -4.793 1.00 74.14 H new ATOM 0 HG13 ILE A 83 -7.157 -4.103 -4.236 1.00 74.14 H new ATOM 0 HG21 ILE A 83 -4.185 -3.690 -2.942 1.00 32.33 H new ATOM 0 HG22 ILE A 83 -4.685 -2.479 -1.737 1.00 32.33 H new ATOM 0 HG23 ILE A 83 -5.640 -3.965 -1.954 1.00 32.33 H new ATOM 0 HD11 ILE A 83 -7.008 -3.659 -6.635 1.00 43.24 H new ATOM 0 HD12 ILE A 83 -7.566 -2.209 -5.766 1.00 43.24 H new ATOM 0 HD13 ILE A 83 -5.882 -2.315 -6.331 1.00 43.24 H new ATOM 1319 N ASN A 84 -6.856 -1.112 -0.531 1.00 64.02 N ATOM 1320 CA ASN A 84 -6.399 -0.255 0.575 1.00 71.31 C ATOM 1321 C ASN A 84 -5.141 -0.827 1.262 1.00 42.35 C ATOM 1322 O ASN A 84 -5.002 -2.042 1.415 1.00 74.25 O ATOM 1323 CB ASN A 84 -7.529 -0.087 1.600 1.00 13.23 C ATOM 1324 CG ASN A 84 -8.668 0.785 1.094 1.00 43.43 C ATOM 1325 OD1 ASN A 84 -8.894 0.920 -0.105 1.00 10.45 O ATOM 1326 ND2 ASN A 84 -9.406 1.377 2.013 1.00 52.23 N ATOM 0 H ASN A 84 -7.364 -1.944 -0.231 1.00 64.02 H new ATOM 0 HA ASN A 84 -6.132 0.716 0.159 1.00 71.31 H new ATOM 0 HB2 ASN A 84 -7.921 -1.069 1.864 1.00 13.23 H new ATOM 0 HB3 ASN A 84 -7.122 0.350 2.512 1.00 13.23 H new ATOM 0 HD21 ASN A 84 -10.190 1.967 1.735 1.00 52.23 H new ATOM 0 HD22 ASN A 84 -9.192 1.245 3.002 1.00 52.23 H new ATOM 1333 N GLY A 85 -4.230 0.059 1.675 1.00 34.54 N ATOM 1334 CA GLY A 85 -3.009 -0.369 2.357 1.00 54.32 C ATOM 1335 C GLY A 85 -2.343 0.745 3.171 1.00 63.12 C ATOM 1336 O GLY A 85 -2.771 1.896 3.119 1.00 1.21 O ATOM 0 H GLY A 85 -4.315 1.068 1.550 1.00 34.54 H new ATOM 0 HA2 GLY A 85 -3.245 -1.201 3.020 1.00 54.32 H new ATOM 0 HA3 GLY A 85 -2.300 -0.741 1.617 1.00 54.32 H new ATOM 1340 N VAL A 86 -1.292 0.402 3.923 1.00 5.14 N ATOM 1341 CA VAL A 86 -0.573 1.380 4.763 1.00 54.15 C ATOM 1342 C VAL A 86 0.883 1.570 4.291 1.00 22.32 C ATOM 1343 O VAL A 86 1.561 0.602 3.947 1.00 53.22 O ATOM 1344 CB VAL A 86 -0.552 0.947 6.256 1.00 4.15 C ATOM 1345 CG1 VAL A 86 -0.060 2.086 7.149 1.00 4.54 C ATOM 1346 CG2 VAL A 86 -1.926 0.446 6.704 1.00 43.53 C ATOM 0 H VAL A 86 -0.916 -0.545 3.971 1.00 5.14 H new ATOM 0 HA VAL A 86 -1.114 2.321 4.665 1.00 54.15 H new ATOM 0 HB VAL A 86 0.150 0.119 6.355 1.00 4.15 H new ATOM 0 HG11 VAL A 86 -0.055 1.757 8.188 1.00 4.54 H new ATOM 0 HG12 VAL A 86 0.950 2.370 6.853 1.00 4.54 H new ATOM 0 HG13 VAL A 86 -0.724 2.944 7.043 1.00 4.54 H new ATOM 0 HG21 VAL A 86 -1.881 0.150 7.752 1.00 43.53 H new ATOM 0 HG22 VAL A 86 -2.661 1.242 6.583 1.00 43.53 H new ATOM 0 HG23 VAL A 86 -2.216 -0.411 6.097 1.00 43.53 H new ATOM 1356 N LEU A 87 1.362 2.818 4.291 1.00 75.33 N ATOM 1357 CA LEU A 87 2.737 3.127 3.867 1.00 11.43 C ATOM 1358 C LEU A 87 3.752 2.812 4.980 1.00 54.31 C ATOM 1359 O LEU A 87 3.845 3.537 5.970 1.00 31.03 O ATOM 1360 CB LEU A 87 2.850 4.608 3.469 1.00 15.35 C ATOM 1361 CG LEU A 87 4.220 5.044 2.923 1.00 31.13 C ATOM 1362 CD1 LEU A 87 4.580 4.258 1.662 1.00 62.30 C ATOM 1363 CD2 LEU A 87 4.235 6.547 2.652 1.00 5.41 C ATOM 0 H LEU A 87 0.820 3.633 4.579 1.00 75.33 H new ATOM 0 HA LEU A 87 2.967 2.499 3.006 1.00 11.43 H new ATOM 0 HB2 LEU A 87 2.093 4.822 2.715 1.00 15.35 H new ATOM 0 HB3 LEU A 87 2.614 5.219 4.340 1.00 15.35 H new ATOM 0 HG LEU A 87 4.974 4.826 3.679 1.00 31.13 H new ATOM 0 HD11 LEU A 87 5.553 4.585 1.295 1.00 62.30 H new ATOM 0 HD12 LEU A 87 4.619 3.194 1.895 1.00 62.30 H new ATOM 0 HD13 LEU A 87 3.825 4.434 0.895 1.00 62.30 H new ATOM 0 HD21 LEU A 87 5.212 6.837 2.266 1.00 5.41 H new ATOM 0 HD22 LEU A 87 3.468 6.792 1.918 1.00 5.41 H new ATOM 0 HD23 LEU A 87 4.036 7.086 3.578 1.00 5.41 H new ATOM 1375 N ILE A 88 4.521 1.740 4.811 1.00 64.20 N ATOM 1376 CA ILE A 88 5.489 1.309 5.831 1.00 41.30 C ATOM 1377 C ILE A 88 6.858 0.975 5.214 1.00 23.44 C ATOM 1378 O ILE A 88 7.113 1.245 4.036 1.00 53.01 O ATOM 1379 CB ILE A 88 4.969 0.067 6.604 1.00 64.53 C ATOM 1380 CG1 ILE A 88 4.807 -1.131 5.652 1.00 13.43 C ATOM 1381 CG2 ILE A 88 3.651 0.384 7.312 1.00 4.15 C ATOM 1382 CD1 ILE A 88 4.273 -2.376 6.324 1.00 61.15 C ATOM 0 H ILE A 88 4.497 1.150 3.979 1.00 64.20 H new ATOM 0 HA ILE A 88 5.608 2.145 6.520 1.00 41.30 H new ATOM 0 HB ILE A 88 5.704 -0.199 7.364 1.00 64.53 H new ATOM 0 HG12 ILE A 88 4.135 -0.850 4.841 1.00 13.43 H new ATOM 0 HG13 ILE A 88 5.773 -1.358 5.201 1.00 13.43 H new ATOM 0 HG21 ILE A 88 3.304 -0.500 7.848 1.00 4.15 H new ATOM 0 HG22 ILE A 88 3.805 1.200 8.019 1.00 4.15 H new ATOM 0 HG23 ILE A 88 2.904 0.678 6.575 1.00 4.15 H new ATOM 0 HD11 ILE A 88 4.186 -3.177 5.590 1.00 61.15 H new ATOM 0 HD12 ILE A 88 4.955 -2.683 7.117 1.00 61.15 H new ATOM 0 HD13 ILE A 88 3.292 -2.167 6.751 1.00 61.15 H new ATOM 1394 N ARG A 89 7.744 0.404 6.030 1.00 2.11 N ATOM 1395 CA ARG A 89 9.061 -0.052 5.573 1.00 4.10 C ATOM 1396 C ARG A 89 9.412 -1.418 6.182 1.00 14.43 C ATOM 1397 O ARG A 89 9.702 -1.523 7.374 1.00 25.13 O ATOM 1398 CB ARG A 89 10.159 0.969 5.920 1.00 24.04 C ATOM 1399 CG ARG A 89 10.097 2.260 5.109 1.00 51.00 C ATOM 1400 CD ARG A 89 10.174 1.991 3.609 1.00 13.20 C ATOM 1401 NE ARG A 89 10.247 3.224 2.829 1.00 60.43 N ATOM 1402 CZ ARG A 89 9.236 3.773 2.212 1.00 44.02 C ATOM 1403 NH1 ARG A 89 8.032 3.309 2.353 1.00 61.35 N ATOM 1404 NH2 ARG A 89 9.432 4.812 1.474 1.00 25.04 N ATOM 0 H ARG A 89 7.572 0.244 7.023 1.00 2.11 H new ATOM 0 HA ARG A 89 9.010 -0.151 4.489 1.00 4.10 H new ATOM 0 HB2 ARG A 89 10.087 1.216 6.979 1.00 24.04 H new ATOM 0 HB3 ARG A 89 11.133 0.504 5.766 1.00 24.04 H new ATOM 0 HG2 ARG A 89 9.171 2.788 5.337 1.00 51.00 H new ATOM 0 HG3 ARG A 89 10.918 2.914 5.404 1.00 51.00 H new ATOM 0 HD2 ARG A 89 11.049 1.377 3.396 1.00 13.20 H new ATOM 0 HD3 ARG A 89 9.300 1.419 3.299 1.00 13.20 H new ATOM 0 HE ARG A 89 11.152 3.689 2.762 1.00 60.43 H new ATOM 0 HH11 ARG A 89 7.863 2.502 2.954 1.00 61.35 H new ATOM 0 HH12 ARG A 89 7.254 3.751 1.863 1.00 61.35 H new ATOM 0 HH21 ARG A 89 10.371 5.198 1.376 1.00 25.04 H new ATOM 0 HH22 ARG A 89 8.648 5.248 0.988 1.00 25.04 H new