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 26 ASN : amide:sc= -0.414 K(o=-0.15,f=-2.3!) USER MOD Set 1.2: A 84 ASN : amide:sc= 0.268 K(o=-0.15,f=-6.8!) USER MOD Single : A 23 THR OG1 : rot 29:sc= 0.0696 USER MOD Single : A 32 THR OG1 : rot -65:sc= -0.323 USER MOD Single : A 34 LYS NZ :NH3+ -178:sc= 1.12 (180deg=1.11) USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.256 USER MOD Single : A 66 THR OG1 : rot -49:sc= 1.25 USER MOD Single : A 67 ASN : amide:sc= -0.574 K(o=-0.57,f=-6.7!) USER MOD Single : A 70 ASN : amide:sc= -0.787 K(o=-0.79,f=0) USER MOD Single : A 74 THR OG1 : rot 180:sc= 0 USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 366 N THR A 23 -2.177 -0.739 -12.566 1.00 22.31 N ATOM 367 CA THR A 23 -2.215 -1.194 -11.165 1.00 12.33 C ATOM 368 C THR A 23 -2.099 -0.015 -10.188 1.00 52.11 C ATOM 369 O THR A 23 -1.065 0.644 -10.116 1.00 34.13 O ATOM 370 CB THR A 23 -1.071 -2.200 -10.866 1.00 62.34 C ATOM 371 OG1 THR A 23 -1.147 -3.329 -11.750 1.00 35.22 O ATOM 372 CG2 THR A 23 -1.125 -2.693 -9.423 1.00 55.30 C ATOM 0 HA THR A 23 -3.177 -1.686 -11.025 1.00 12.33 H new ATOM 0 HB THR A 23 -0.129 -1.674 -11.023 1.00 62.34 H new ATOM 0 HG1 THR A 23 -1.561 -3.055 -12.595 1.00 35.22 H new ATOM 0 HG21 THR A 23 -0.310 -3.396 -9.248 1.00 55.30 H new ATOM 0 HG22 THR A 23 -1.025 -1.845 -8.745 1.00 55.30 H new ATOM 0 HG23 THR A 23 -2.078 -3.191 -9.244 1.00 55.30 H new ATOM 380 N ARG A 24 -3.162 0.230 -9.420 1.00 34.54 N ATOM 381 CA ARG A 24 -3.187 1.334 -8.448 1.00 60.32 C ATOM 382 C ARG A 24 -3.564 0.841 -7.042 1.00 74.30 C ATOM 383 O ARG A 24 -4.291 -0.143 -6.891 1.00 54.44 O ATOM 384 CB ARG A 24 -4.191 2.407 -8.890 1.00 13.32 C ATOM 385 CG ARG A 24 -3.863 3.055 -10.231 1.00 35.33 C ATOM 386 CD ARG A 24 -4.916 4.088 -10.617 1.00 75.44 C ATOM 387 NE ARG A 24 -4.614 4.733 -11.890 1.00 43.22 N ATOM 388 CZ ARG A 24 -5.433 5.528 -12.519 1.00 44.21 C ATOM 389 NH1 ARG A 24 -6.615 5.772 -12.048 1.00 22.40 N ATOM 390 NH2 ARG A 24 -5.065 6.078 -13.630 1.00 72.52 N ATOM 0 H ARG A 24 -4.020 -0.320 -9.450 1.00 34.54 H new ATOM 0 HA ARG A 24 -2.183 1.757 -8.409 1.00 60.32 H new ATOM 0 HB2 ARG A 24 -5.183 1.959 -8.949 1.00 13.32 H new ATOM 0 HB3 ARG A 24 -4.237 3.183 -8.126 1.00 13.32 H new ATOM 0 HG2 ARG A 24 -2.884 3.532 -10.178 1.00 35.33 H new ATOM 0 HG3 ARG A 24 -3.802 2.288 -11.003 1.00 35.33 H new ATOM 0 HD2 ARG A 24 -5.891 3.605 -10.679 1.00 75.44 H new ATOM 0 HD3 ARG A 24 -4.984 4.845 -9.835 1.00 75.44 H new ATOM 0 HE ARG A 24 -3.705 4.550 -12.315 1.00 43.22 H new ATOM 0 HH11 ARG A 24 -6.915 5.340 -11.174 1.00 22.40 H new ATOM 0 HH12 ARG A 24 -7.246 6.396 -12.551 1.00 22.40 H new ATOM 0 HH21 ARG A 24 -4.138 5.889 -14.010 1.00 72.52 H new ATOM 0 HH22 ARG A 24 -5.702 6.701 -14.126 1.00 72.52 H new ATOM 404 N ILE A 25 -3.070 1.537 -6.018 1.00 34.22 N ATOM 405 CA ILE A 25 -3.406 1.219 -4.623 1.00 50.32 C ATOM 406 C ILE A 25 -3.464 2.493 -3.754 1.00 24.42 C ATOM 407 O ILE A 25 -2.644 3.402 -3.903 1.00 21.35 O ATOM 408 CB ILE A 25 -2.389 0.215 -4.010 1.00 41.32 C ATOM 409 CG1 ILE A 25 -2.795 -0.162 -2.572 1.00 43.44 C ATOM 410 CG2 ILE A 25 -0.969 0.786 -4.042 1.00 24.22 C ATOM 411 CD1 ILE A 25 -1.864 -1.156 -1.906 1.00 21.44 C ATOM 0 H ILE A 25 -2.434 2.327 -6.125 1.00 34.22 H new ATOM 0 HA ILE A 25 -4.393 0.756 -4.633 1.00 50.32 H new ATOM 0 HB ILE A 25 -2.401 -0.691 -4.616 1.00 41.32 H new ATOM 0 HG12 ILE A 25 -2.834 0.744 -1.968 1.00 43.44 H new ATOM 0 HG13 ILE A 25 -3.802 -0.578 -2.588 1.00 43.44 H new ATOM 0 HG21 ILE A 25 -0.277 0.065 -3.608 1.00 24.22 H new ATOM 0 HG22 ILE A 25 -0.682 0.989 -5.074 1.00 24.22 H new ATOM 0 HG23 ILE A 25 -0.936 1.712 -3.467 1.00 24.22 H new ATOM 0 HD11 ILE A 25 -2.220 -1.368 -0.898 1.00 21.44 H new ATOM 0 HD12 ILE A 25 -1.843 -2.079 -2.485 1.00 21.44 H new ATOM 0 HD13 ILE A 25 -0.859 -0.736 -1.855 1.00 21.44 H new ATOM 423 N ASN A 26 -4.452 2.560 -2.867 1.00 34.34 N ATOM 424 CA ASN A 26 -4.578 3.670 -1.921 1.00 62.31 C ATOM 425 C ASN A 26 -3.617 3.478 -0.738 1.00 61.30 C ATOM 426 O ASN A 26 -3.868 2.663 0.150 1.00 71.01 O ATOM 427 CB ASN A 26 -6.020 3.763 -1.405 1.00 52.53 C ATOM 428 CG ASN A 26 -7.028 4.001 -2.516 1.00 45.10 C ATOM 429 OD1 ASN A 26 -6.749 4.678 -3.499 1.00 12.21 O ATOM 430 ND2 ASN A 26 -8.212 3.441 -2.372 1.00 52.43 N ATOM 0 H ASN A 26 -5.183 1.854 -2.781 1.00 34.34 H new ATOM 0 HA ASN A 26 -4.322 4.595 -2.438 1.00 62.31 H new ATOM 0 HB2 ASN A 26 -6.274 2.841 -0.881 1.00 52.53 H new ATOM 0 HB3 ASN A 26 -6.090 4.572 -0.678 1.00 52.53 H new ATOM 0 HD21 ASN A 26 -8.926 3.566 -3.090 1.00 52.43 H new ATOM 0 HD22 ASN A 26 -8.415 2.883 -1.543 1.00 52.43 H new ATOM 437 N VAL A 27 -2.518 4.223 -0.737 1.00 72.42 N ATOM 438 CA VAL A 27 -1.502 4.103 0.309 1.00 14.30 C ATOM 439 C VAL A 27 -1.733 5.119 1.440 1.00 10.04 C ATOM 440 O VAL A 27 -1.620 6.326 1.237 1.00 1.22 O ATOM 441 CB VAL A 27 -0.084 4.307 -0.276 1.00 62.12 C ATOM 442 CG1 VAL A 27 0.987 4.104 0.791 1.00 25.34 C ATOM 443 CG2 VAL A 27 0.145 3.378 -1.465 1.00 21.53 C ATOM 0 H VAL A 27 -2.305 4.920 -1.451 1.00 72.42 H new ATOM 0 HA VAL A 27 -1.585 3.097 0.720 1.00 14.30 H new ATOM 0 HB VAL A 27 -0.008 5.336 -0.628 1.00 62.12 H new ATOM 0 HG11 VAL A 27 1.973 4.254 0.350 1.00 25.34 H new ATOM 0 HG12 VAL A 27 0.837 4.821 1.598 1.00 25.34 H new ATOM 0 HG13 VAL A 27 0.917 3.091 1.188 1.00 25.34 H new ATOM 0 HG21 VAL A 27 1.147 3.536 -1.863 1.00 21.53 H new ATOM 0 HG22 VAL A 27 0.042 2.342 -1.142 1.00 21.53 H new ATOM 0 HG23 VAL A 27 -0.591 3.591 -2.240 1.00 21.53 H new ATOM 453 N VAL A 28 -2.056 4.618 2.627 1.00 22.12 N ATOM 454 CA VAL A 28 -2.263 5.467 3.803 1.00 34.50 C ATOM 455 C VAL A 28 -0.979 5.560 4.637 1.00 32.12 C ATOM 456 O VAL A 28 -0.481 4.553 5.140 1.00 1.14 O ATOM 457 CB VAL A 28 -3.402 4.920 4.705 1.00 74.40 C ATOM 458 CG1 VAL A 28 -3.711 5.896 5.842 1.00 54.21 C ATOM 459 CG2 VAL A 28 -4.653 4.618 3.881 1.00 11.42 C ATOM 0 H VAL A 28 -2.182 3.621 2.805 1.00 22.12 H new ATOM 0 HA VAL A 28 -2.541 6.456 3.438 1.00 34.50 H new ATOM 0 HB VAL A 28 -3.063 3.984 5.150 1.00 74.40 H new ATOM 0 HG11 VAL A 28 -4.512 5.492 6.461 1.00 54.21 H new ATOM 0 HG12 VAL A 28 -2.819 6.039 6.451 1.00 54.21 H new ATOM 0 HG13 VAL A 28 -4.023 6.854 5.425 1.00 54.21 H new ATOM 0 HG21 VAL A 28 -5.436 4.236 4.536 1.00 11.42 H new ATOM 0 HG22 VAL A 28 -4.998 5.531 3.396 1.00 11.42 H new ATOM 0 HG23 VAL A 28 -4.418 3.871 3.123 1.00 11.42 H new ATOM 469 N ASP A 29 -0.441 6.766 4.775 1.00 51.22 N ATOM 470 CA ASP A 29 0.774 6.976 5.561 1.00 4.20 C ATOM 471 C ASP A 29 0.468 6.936 7.072 1.00 52.42 C ATOM 472 O ASP A 29 -0.438 7.622 7.545 1.00 32.01 O ATOM 473 CB ASP A 29 1.417 8.310 5.176 1.00 32.01 C ATOM 474 CG ASP A 29 2.760 8.518 5.852 1.00 40.44 C ATOM 475 OD1 ASP A 29 3.779 8.086 5.291 1.00 42.35 O ATOM 476 OD2 ASP A 29 2.793 9.101 6.951 1.00 25.30 O ATOM 0 H ASP A 29 -0.824 7.613 4.355 1.00 51.22 H new ATOM 0 HA ASP A 29 1.474 6.169 5.342 1.00 4.20 H new ATOM 0 HB2 ASP A 29 1.547 8.349 4.095 1.00 32.01 H new ATOM 0 HB3 ASP A 29 0.746 9.126 5.446 1.00 32.01 H new ATOM 481 N PRO A 30 1.215 6.131 7.852 1.00 50.51 N ATOM 482 CA PRO A 30 0.953 5.961 9.291 1.00 31.01 C ATOM 483 C PRO A 30 1.437 7.145 10.150 1.00 73.52 C ATOM 484 O PRO A 30 0.938 7.365 11.259 1.00 42.22 O ATOM 485 CB PRO A 30 1.735 4.688 9.631 1.00 4.01 C ATOM 486 CG PRO A 30 2.880 4.684 8.673 1.00 35.33 C ATOM 487 CD PRO A 30 2.367 5.320 7.402 1.00 14.51 C ATOM 0 HA PRO A 30 -0.115 5.904 9.502 1.00 31.01 H new ATOM 0 HB2 PRO A 30 2.082 4.700 10.664 1.00 4.01 H new ATOM 0 HB3 PRO A 30 1.116 3.799 9.513 1.00 4.01 H new ATOM 0 HG2 PRO A 30 3.726 5.243 9.074 1.00 35.33 H new ATOM 0 HG3 PRO A 30 3.229 3.668 8.487 1.00 35.33 H new ATOM 0 HD2 PRO A 30 3.130 5.938 6.928 1.00 14.51 H new ATOM 0 HD3 PRO A 30 2.066 4.569 6.672 1.00 14.51 H new ATOM 495 N GLU A 31 2.397 7.907 9.634 1.00 21.24 N ATOM 496 CA GLU A 31 3.015 9.000 10.393 1.00 24.13 C ATOM 497 C GLU A 31 2.245 10.322 10.224 1.00 20.24 C ATOM 498 O GLU A 31 2.151 11.125 11.155 1.00 20.34 O ATOM 499 CB GLU A 31 4.472 9.177 9.943 1.00 2.54 C ATOM 500 CG GLU A 31 5.274 7.877 9.936 1.00 3.24 C ATOM 501 CD GLU A 31 6.718 8.067 9.496 1.00 11.50 C ATOM 502 OE1 GLU A 31 6.949 8.735 8.469 1.00 32.23 O ATOM 503 OE2 GLU A 31 7.631 7.536 10.168 1.00 4.42 O ATOM 0 H GLU A 31 2.768 7.790 8.691 1.00 21.24 H new ATOM 0 HA GLU A 31 2.983 8.737 11.450 1.00 24.13 H new ATOM 0 HB2 GLU A 31 4.484 9.607 8.941 1.00 2.54 H new ATOM 0 HB3 GLU A 31 4.962 9.893 10.603 1.00 2.54 H new ATOM 0 HG2 GLU A 31 5.260 7.443 10.936 1.00 3.24 H new ATOM 0 HG3 GLU A 31 4.789 7.162 9.271 1.00 3.24 H new ATOM 510 N THR A 32 1.703 10.542 9.028 1.00 21.32 N ATOM 511 CA THR A 32 0.962 11.774 8.708 1.00 41.40 C ATOM 512 C THR A 32 -0.546 11.518 8.592 1.00 61.24 C ATOM 513 O THR A 32 -1.358 12.388 8.907 1.00 5.33 O ATOM 514 CB THR A 32 1.449 12.391 7.375 1.00 65.24 C ATOM 515 OG1 THR A 32 1.274 11.444 6.308 1.00 62.31 O ATOM 516 CG2 THR A 32 2.918 12.797 7.461 1.00 43.21 C ATOM 0 H THR A 32 1.761 9.880 8.254 1.00 21.32 H new ATOM 0 HA THR A 32 1.151 12.465 9.530 1.00 41.40 H new ATOM 0 HB THR A 32 0.856 13.284 7.177 1.00 65.24 H new ATOM 0 HG1 THR A 32 1.860 10.673 6.456 1.00 62.31 H new ATOM 0 HG21 THR A 32 3.233 13.227 6.510 1.00 43.21 H new ATOM 0 HG22 THR A 32 3.046 13.535 8.253 1.00 43.21 H new ATOM 0 HG23 THR A 32 3.526 11.919 7.681 1.00 43.21 H new ATOM 524 N GLY A 33 -0.915 10.317 8.141 1.00 44.22 N ATOM 525 CA GLY A 33 -2.327 9.962 7.998 1.00 45.44 C ATOM 526 C GLY A 33 -2.908 10.305 6.628 1.00 61.34 C ATOM 527 O GLY A 33 -4.122 10.237 6.432 1.00 34.04 O ATOM 0 H GLY A 33 -0.262 9.581 7.871 1.00 44.22 H new ATOM 0 HA2 GLY A 33 -2.444 8.893 8.176 1.00 45.44 H new ATOM 0 HA3 GLY A 33 -2.902 10.478 8.767 1.00 45.44 H new ATOM 531 N LYS A 34 -2.049 10.676 5.677 1.00 50.00 N ATOM 532 CA LYS A 34 -2.503 11.051 4.332 1.00 63.20 C ATOM 533 C LYS A 34 -2.804 9.818 3.463 1.00 42.53 C ATOM 534 O LYS A 34 -2.063 8.831 3.483 1.00 65.33 O ATOM 535 CB LYS A 34 -1.458 11.942 3.636 1.00 34.52 C ATOM 536 CG LYS A 34 -0.112 11.263 3.381 1.00 4.21 C ATOM 537 CD LYS A 34 0.892 12.224 2.744 1.00 14.24 C ATOM 538 CE LYS A 34 2.266 11.586 2.555 1.00 71.54 C ATOM 539 NZ LYS A 34 2.250 10.477 1.561 1.00 64.12 N ATOM 0 H LYS A 34 -1.039 10.726 5.810 1.00 50.00 H new ATOM 0 HA LYS A 34 -3.431 11.611 4.450 1.00 63.20 H new ATOM 0 HB2 LYS A 34 -1.865 12.281 2.684 1.00 34.52 H new ATOM 0 HB3 LYS A 34 -1.292 12.830 4.246 1.00 34.52 H new ATOM 0 HG2 LYS A 34 0.290 10.887 4.322 1.00 4.21 H new ATOM 0 HG3 LYS A 34 -0.256 10.402 2.729 1.00 4.21 H new ATOM 0 HD2 LYS A 34 0.512 12.555 1.778 1.00 14.24 H new ATOM 0 HD3 LYS A 34 0.989 13.111 3.369 1.00 14.24 H new ATOM 0 HE2 LYS A 34 2.975 12.348 2.232 1.00 71.54 H new ATOM 0 HE3 LYS A 34 2.621 11.206 3.513 1.00 71.54 H new ATOM 0 HZ1 LYS A 34 3.199 10.056 1.495 1.00 64.12 H new ATOM 0 HZ2 LYS A 34 1.569 9.751 1.862 1.00 64.12 H new ATOM 0 HZ3 LYS A 34 1.971 10.849 0.631 1.00 64.12 H new ATOM 553 N VAL A 35 -3.901 9.881 2.710 1.00 65.35 N ATOM 554 CA VAL A 35 -4.270 8.817 1.773 1.00 32.05 C ATOM 555 C VAL A 35 -3.816 9.178 0.350 1.00 41.41 C ATOM 556 O VAL A 35 -4.405 10.044 -0.304 1.00 31.33 O ATOM 557 CB VAL A 35 -5.799 8.563 1.775 1.00 74.43 C ATOM 558 CG1 VAL A 35 -6.168 7.413 0.836 1.00 54.24 C ATOM 559 CG2 VAL A 35 -6.299 8.289 3.192 1.00 62.31 C ATOM 0 H VAL A 35 -4.555 10.663 2.730 1.00 65.35 H new ATOM 0 HA VAL A 35 -3.768 7.906 2.099 1.00 32.05 H new ATOM 0 HB VAL A 35 -6.290 9.464 1.408 1.00 74.43 H new ATOM 0 HG11 VAL A 35 -7.247 7.257 0.858 1.00 54.24 H new ATOM 0 HG12 VAL A 35 -5.857 7.658 -0.180 1.00 54.24 H new ATOM 0 HG13 VAL A 35 -5.663 6.503 1.160 1.00 54.24 H new ATOM 0 HG21 VAL A 35 -7.375 8.113 3.171 1.00 62.31 H new ATOM 0 HG22 VAL A 35 -5.795 7.409 3.592 1.00 62.31 H new ATOM 0 HG23 VAL A 35 -6.084 9.149 3.826 1.00 62.31 H new ATOM 569 N GLU A 36 -2.768 8.515 -0.124 1.00 62.44 N ATOM 570 CA GLU A 36 -2.148 8.847 -1.412 1.00 51.14 C ATOM 571 C GLU A 36 -1.999 7.603 -2.306 1.00 4.34 C ATOM 572 O GLU A 36 -1.543 6.556 -1.859 1.00 40.11 O ATOM 573 CB GLU A 36 -0.786 9.507 -1.151 1.00 13.23 C ATOM 574 CG GLU A 36 -0.026 9.930 -2.405 1.00 3.42 C ATOM 575 CD GLU A 36 1.158 10.830 -2.088 1.00 43.45 C ATOM 576 OE1 GLU A 36 1.910 10.524 -1.141 1.00 54.11 O ATOM 577 OE2 GLU A 36 1.333 11.859 -2.775 1.00 12.53 O ATOM 0 H GLU A 36 -2.323 7.738 0.365 1.00 62.44 H new ATOM 0 HA GLU A 36 -2.793 9.542 -1.949 1.00 51.14 H new ATOM 0 HB2 GLU A 36 -0.938 10.385 -0.523 1.00 13.23 H new ATOM 0 HB3 GLU A 36 -0.165 8.813 -0.584 1.00 13.23 H new ATOM 0 HG2 GLU A 36 0.326 9.042 -2.930 1.00 3.42 H new ATOM 0 HG3 GLU A 36 -0.705 10.451 -3.080 1.00 3.42 H new ATOM 584 N ILE A 37 -2.395 7.734 -3.571 1.00 23.30 N ATOM 585 CA ILE A 37 -2.398 6.607 -4.514 1.00 43.21 C ATOM 586 C ILE A 37 -1.002 6.337 -5.113 1.00 4.44 C ATOM 587 O ILE A 37 -0.257 7.271 -5.433 1.00 55.33 O ATOM 588 CB ILE A 37 -3.404 6.864 -5.668 1.00 61.34 C ATOM 589 CG1 ILE A 37 -4.800 7.182 -5.099 1.00 62.15 C ATOM 590 CG2 ILE A 37 -3.465 5.659 -6.610 1.00 43.22 C ATOM 591 CD1 ILE A 37 -5.831 7.526 -6.156 1.00 62.43 C ATOM 0 H ILE A 37 -2.721 8.613 -3.972 1.00 23.30 H new ATOM 0 HA ILE A 37 -2.699 5.727 -3.945 1.00 43.21 H new ATOM 0 HB ILE A 37 -3.060 7.725 -6.242 1.00 61.34 H new ATOM 0 HG12 ILE A 37 -5.153 6.323 -4.527 1.00 62.15 H new ATOM 0 HG13 ILE A 37 -4.716 8.016 -4.402 1.00 62.15 H new ATOM 0 HG21 ILE A 37 -4.176 5.860 -7.412 1.00 43.22 H new ATOM 0 HG22 ILE A 37 -2.478 5.480 -7.036 1.00 43.22 H new ATOM 0 HG23 ILE A 37 -3.785 4.778 -6.054 1.00 43.22 H new ATOM 0 HD11 ILE A 37 -6.787 7.737 -5.677 1.00 62.43 H new ATOM 0 HD12 ILE A 37 -5.502 8.404 -6.713 1.00 62.43 H new ATOM 0 HD13 ILE A 37 -5.946 6.685 -6.840 1.00 62.43 H new ATOM 603 N ALA A 38 -0.662 5.056 -5.262 1.00 43.54 N ATOM 604 CA ALA A 38 0.607 4.637 -5.876 1.00 13.22 C ATOM 605 C ALA A 38 0.421 3.362 -6.720 1.00 32.01 C ATOM 606 O ALA A 38 -0.616 2.701 -6.636 1.00 10.31 O ATOM 607 CB ALA A 38 1.657 4.404 -4.793 1.00 2.52 C ATOM 0 H ALA A 38 -1.253 4.280 -4.963 1.00 43.54 H new ATOM 0 HA ALA A 38 0.946 5.433 -6.539 1.00 13.22 H new ATOM 0 HB1 ALA A 38 2.594 4.094 -5.255 1.00 2.52 H new ATOM 0 HB2 ALA A 38 1.816 5.327 -4.235 1.00 2.52 H new ATOM 0 HB3 ALA A 38 1.312 3.624 -4.114 1.00 2.52 H new ATOM 613 N GLU A 39 1.419 3.023 -7.539 1.00 34.24 N ATOM 614 CA GLU A 39 1.369 1.792 -8.346 1.00 63.22 C ATOM 615 C GLU A 39 2.158 0.656 -7.672 1.00 62.54 C ATOM 616 O GLU A 39 3.238 0.878 -7.120 1.00 0.32 O ATOM 617 CB GLU A 39 1.938 2.020 -9.759 1.00 3.11 C ATOM 618 CG GLU A 39 1.414 3.263 -10.478 1.00 33.13 C ATOM 619 CD GLU A 39 2.189 4.521 -10.112 1.00 41.34 C ATOM 620 OE1 GLU A 39 3.379 4.621 -10.497 1.00 42.31 O ATOM 621 OE2 GLU A 39 1.619 5.415 -9.453 1.00 73.10 O ATOM 0 H GLU A 39 2.267 3.576 -7.664 1.00 34.24 H new ATOM 0 HA GLU A 39 0.319 1.511 -8.425 1.00 63.22 H new ATOM 0 HB2 GLU A 39 3.023 2.091 -9.689 1.00 3.11 H new ATOM 0 HB3 GLU A 39 1.714 1.145 -10.369 1.00 3.11 H new ATOM 0 HG2 GLU A 39 1.471 3.106 -11.555 1.00 33.13 H new ATOM 0 HG3 GLU A 39 0.362 3.404 -10.231 1.00 33.13 H new ATOM 628 N ILE A 40 1.627 -0.564 -7.736 1.00 21.04 N ATOM 629 CA ILE A 40 2.295 -1.732 -7.145 1.00 10.24 C ATOM 630 C ILE A 40 3.291 -2.376 -8.128 1.00 24.12 C ATOM 631 O ILE A 40 2.902 -2.893 -9.178 1.00 21.34 O ATOM 632 CB ILE A 40 1.268 -2.800 -6.689 1.00 52.14 C ATOM 633 CG1 ILE A 40 0.302 -2.203 -5.650 1.00 22.05 C ATOM 634 CG2 ILE A 40 1.978 -4.031 -6.119 1.00 12.15 C ATOM 635 CD1 ILE A 40 -0.737 -3.180 -5.140 1.00 40.11 C ATOM 0 H ILE A 40 0.738 -0.774 -8.190 1.00 21.04 H new ATOM 0 HA ILE A 40 2.843 -1.368 -6.276 1.00 10.24 H new ATOM 0 HB ILE A 40 0.692 -3.115 -7.559 1.00 52.14 H new ATOM 0 HG12 ILE A 40 0.880 -1.829 -4.805 1.00 22.05 H new ATOM 0 HG13 ILE A 40 -0.206 -1.346 -6.092 1.00 22.05 H new ATOM 0 HG21 ILE A 40 1.237 -4.766 -5.806 1.00 12.15 H new ATOM 0 HG22 ILE A 40 2.621 -4.467 -6.884 1.00 12.15 H new ATOM 0 HG23 ILE A 40 2.583 -3.737 -5.261 1.00 12.15 H new ATOM 0 HD11 ILE A 40 -1.378 -2.682 -4.412 1.00 40.11 H new ATOM 0 HD12 ILE A 40 -1.342 -3.536 -5.974 1.00 40.11 H new ATOM 0 HD13 ILE A 40 -0.239 -4.026 -4.666 1.00 40.11 H new ATOM 647 N ARG A 41 4.576 -2.330 -7.777 1.00 14.33 N ATOM 648 CA ARG A 41 5.633 -2.947 -8.588 1.00 50.31 C ATOM 649 C ARG A 41 5.722 -4.464 -8.311 1.00 60.41 C ATOM 650 O ARG A 41 5.644 -5.288 -9.228 1.00 23.55 O ATOM 651 CB ARG A 41 6.993 -2.286 -8.282 1.00 20.24 C ATOM 652 CG ARG A 41 6.969 -0.755 -8.266 1.00 13.02 C ATOM 653 CD ARG A 41 6.577 -0.158 -9.615 1.00 11.34 C ATOM 654 NE ARG A 41 6.601 1.306 -9.585 1.00 72.50 N ATOM 655 CZ ARG A 41 5.721 2.072 -10.173 1.00 55.42 C ATOM 656 NH1 ARG A 41 4.804 1.561 -10.930 1.00 54.25 N ATOM 657 NH2 ARG A 41 5.787 3.355 -10.032 1.00 22.51 N ATOM 0 H ARG A 41 4.914 -1.870 -6.932 1.00 14.33 H new ATOM 0 HA ARG A 41 5.385 -2.796 -9.639 1.00 50.31 H new ATOM 0 HB2 ARG A 41 7.345 -2.641 -7.313 1.00 20.24 H new ATOM 0 HB3 ARG A 41 7.718 -2.617 -9.025 1.00 20.24 H new ATOM 0 HG2 ARG A 41 6.267 -0.415 -7.505 1.00 13.02 H new ATOM 0 HG3 ARG A 41 7.953 -0.383 -7.981 1.00 13.02 H new ATOM 0 HD2 ARG A 41 7.260 -0.518 -10.385 1.00 11.34 H new ATOM 0 HD3 ARG A 41 5.579 -0.500 -9.889 1.00 11.34 H new ATOM 0 HE ARG A 41 7.356 1.758 -9.070 1.00 72.50 H new ATOM 0 HH11 ARG A 41 4.764 0.552 -11.072 1.00 54.25 H new ATOM 0 HH12 ARG A 41 4.122 2.168 -11.385 1.00 54.25 H new ATOM 0 HH21 ARG A 41 6.525 3.768 -9.462 1.00 22.51 H new ATOM 0 HH22 ARG A 41 5.101 3.954 -10.490 1.00 22.51 H new ATOM 671 N ASN A 42 5.866 -4.822 -7.033 1.00 74.43 N ATOM 672 CA ASN A 42 5.997 -6.230 -6.619 1.00 72.22 C ATOM 673 C ASN A 42 4.861 -6.651 -5.670 1.00 23.12 C ATOM 674 O ASN A 42 4.566 -5.962 -4.694 1.00 13.33 O ATOM 675 CB ASN A 42 7.355 -6.456 -5.943 1.00 24.43 C ATOM 676 CG ASN A 42 8.515 -6.261 -6.903 1.00 41.12 C ATOM 677 OD1 ASN A 42 8.995 -5.153 -7.101 1.00 31.40 O ATOM 678 ND2 ASN A 42 8.987 -7.341 -7.500 1.00 64.40 N ATOM 0 H ASN A 42 5.895 -4.157 -6.260 1.00 74.43 H new ATOM 0 HA ASN A 42 5.930 -6.847 -7.515 1.00 72.22 H new ATOM 0 HB2 ASN A 42 7.460 -5.767 -5.105 1.00 24.43 H new ATOM 0 HB3 ASN A 42 7.391 -7.465 -5.533 1.00 24.43 H new ATOM 0 HD21 ASN A 42 9.773 -7.264 -8.146 1.00 64.40 H new ATOM 0 HD22 ASN A 42 8.566 -8.251 -7.315 1.00 64.40 H new ATOM 685 N VAL A 43 4.234 -7.790 -5.966 1.00 35.12 N ATOM 686 CA VAL A 43 3.104 -8.300 -5.172 1.00 64.43 C ATOM 687 C VAL A 43 3.552 -9.090 -3.918 1.00 74.50 C ATOM 688 O VAL A 43 2.805 -9.208 -2.947 1.00 13.40 O ATOM 689 CB VAL A 43 2.193 -9.203 -6.051 1.00 41.42 C ATOM 690 CG1 VAL A 43 2.967 -10.415 -6.578 1.00 31.13 C ATOM 691 CG2 VAL A 43 0.944 -9.641 -5.284 1.00 34.15 C ATOM 0 H VAL A 43 4.488 -8.384 -6.755 1.00 35.12 H new ATOM 0 HA VAL A 43 2.551 -7.426 -4.826 1.00 64.43 H new ATOM 0 HB VAL A 43 1.867 -8.614 -6.908 1.00 41.42 H new ATOM 0 HG11 VAL A 43 2.307 -11.030 -7.190 1.00 31.13 H new ATOM 0 HG12 VAL A 43 3.809 -10.075 -7.181 1.00 31.13 H new ATOM 0 HG13 VAL A 43 3.337 -11.004 -5.738 1.00 31.13 H new ATOM 0 HG21 VAL A 43 0.326 -10.271 -5.924 1.00 34.15 H new ATOM 0 HG22 VAL A 43 1.240 -10.203 -4.398 1.00 34.15 H new ATOM 0 HG23 VAL A 43 0.375 -8.761 -4.983 1.00 34.15 H new ATOM 933 N ILE A 58 -2.726 -10.455 -4.245 1.00 70.20 N ATOM 934 CA ILE A 58 -2.778 -9.419 -3.209 1.00 53.11 C ATOM 935 C ILE A 58 -3.865 -9.734 -2.162 1.00 72.13 C ATOM 936 O ILE A 58 -5.008 -10.031 -2.514 1.00 32.42 O ATOM 937 CB ILE A 58 -3.068 -8.028 -3.835 1.00 24.53 C ATOM 938 CG1 ILE A 58 -2.020 -7.696 -4.911 1.00 44.52 C ATOM 939 CG2 ILE A 58 -3.103 -6.943 -2.757 1.00 10.22 C ATOM 940 CD1 ILE A 58 -2.277 -6.394 -5.641 1.00 12.30 C ATOM 0 HA ILE A 58 -1.804 -9.402 -2.719 1.00 53.11 H new ATOM 0 HB ILE A 58 -4.049 -8.062 -4.309 1.00 24.53 H new ATOM 0 HG12 ILE A 58 -1.036 -7.650 -4.444 1.00 44.52 H new ATOM 0 HG13 ILE A 58 -1.990 -8.508 -5.637 1.00 44.52 H new ATOM 0 HG21 ILE A 58 -3.308 -5.977 -3.219 1.00 10.22 H new ATOM 0 HG22 ILE A 58 -3.886 -7.173 -2.035 1.00 10.22 H new ATOM 0 HG23 ILE A 58 -2.140 -6.905 -2.248 1.00 10.22 H new ATOM 0 HD11 ILE A 58 -1.495 -6.232 -6.382 1.00 12.30 H new ATOM 0 HD12 ILE A 58 -3.245 -6.441 -6.139 1.00 12.30 H new ATOM 0 HD13 ILE A 58 -2.276 -5.570 -4.927 1.00 12.30 H new ATOM 952 N THR A 59 -3.507 -9.678 -0.879 1.00 41.12 N ATOM 953 CA THR A 59 -4.475 -9.908 0.205 1.00 23.35 C ATOM 954 C THR A 59 -4.140 -9.072 1.448 1.00 11.01 C ATOM 955 O THR A 59 -3.037 -8.533 1.569 1.00 71.41 O ATOM 956 CB THR A 59 -4.545 -11.399 0.615 1.00 54.52 C ATOM 957 OG1 THR A 59 -5.549 -11.584 1.627 1.00 4.43 O ATOM 958 CG2 THR A 59 -3.193 -11.895 1.126 1.00 43.01 C ATOM 0 H THR A 59 -2.559 -9.477 -0.561 1.00 41.12 H new ATOM 0 HA THR A 59 -5.444 -9.602 -0.189 1.00 23.35 H new ATOM 0 HB THR A 59 -4.809 -11.981 -0.268 1.00 54.52 H new ATOM 0 HG1 THR A 59 -5.588 -12.530 1.880 1.00 4.43 H new ATOM 0 HG21 THR A 59 -3.273 -12.945 1.406 1.00 43.01 H new ATOM 0 HG22 THR A 59 -2.445 -11.785 0.341 1.00 43.01 H new ATOM 0 HG23 THR A 59 -2.895 -11.309 1.996 1.00 43.01 H new ATOM 966 N ARG A 60 -5.091 -8.984 2.375 1.00 55.44 N ATOM 967 CA ARG A 60 -4.910 -8.198 3.603 1.00 24.53 C ATOM 968 C ARG A 60 -3.800 -8.788 4.487 1.00 41.44 C ATOM 969 O ARG A 60 -3.743 -9.999 4.710 1.00 51.20 O ATOM 970 CB ARG A 60 -6.222 -8.126 4.395 1.00 70.00 C ATOM 971 CG ARG A 60 -6.123 -7.300 5.675 1.00 61.32 C ATOM 972 CD ARG A 60 -7.453 -7.253 6.416 1.00 61.23 C ATOM 973 NE ARG A 60 -7.889 -8.579 6.852 1.00 4.23 N ATOM 974 CZ ARG A 60 -9.086 -9.066 6.649 1.00 42.14 C ATOM 975 NH1 ARG A 60 -9.955 -8.413 5.948 1.00 2.41 N ATOM 976 NH2 ARG A 60 -9.402 -10.221 7.133 1.00 72.33 N ATOM 0 H ARG A 60 -5.997 -9.446 2.303 1.00 55.44 H new ATOM 0 HA ARG A 60 -4.614 -7.191 3.308 1.00 24.53 H new ATOM 0 HB2 ARG A 60 -6.997 -7.701 3.758 1.00 70.00 H new ATOM 0 HB3 ARG A 60 -6.538 -9.138 4.650 1.00 70.00 H new ATOM 0 HG2 ARG A 60 -5.358 -7.725 6.325 1.00 61.32 H new ATOM 0 HG3 ARG A 60 -5.806 -6.286 5.431 1.00 61.32 H new ATOM 0 HD2 ARG A 60 -7.361 -6.599 7.283 1.00 61.23 H new ATOM 0 HD3 ARG A 60 -8.213 -6.817 5.768 1.00 61.23 H new ATOM 0 HE ARG A 60 -7.215 -9.163 7.347 1.00 4.23 H new ATOM 0 HH11 ARG A 60 -9.710 -7.508 5.546 1.00 2.41 H new ATOM 0 HH12 ARG A 60 -10.885 -8.803 5.797 1.00 2.41 H new ATOM 0 HH21 ARG A 60 -8.719 -10.752 7.673 1.00 72.33 H new ATOM 0 HH22 ARG A 60 -10.335 -10.602 6.976 1.00 72.33 H new ATOM 990 N GLY A 61 -2.924 -7.921 4.990 1.00 43.33 N ATOM 991 CA GLY A 61 -1.798 -8.363 5.805 1.00 2.14 C ATOM 992 C GLY A 61 -0.497 -8.434 5.012 1.00 73.43 C ATOM 993 O GLY A 61 0.591 -8.298 5.575 1.00 22.43 O ATOM 0 H GLY A 61 -2.973 -6.912 4.848 1.00 43.33 H new ATOM 0 HA2 GLY A 61 -1.671 -7.680 6.645 1.00 2.14 H new ATOM 0 HA3 GLY A 61 -2.019 -9.345 6.223 1.00 2.14 H new ATOM 997 N ALA A 62 -0.613 -8.636 3.698 1.00 14.40 N ATOM 998 CA ALA A 62 0.554 -8.739 2.813 1.00 31.13 C ATOM 999 C ALA A 62 1.243 -7.379 2.616 1.00 75.41 C ATOM 1000 O ALA A 62 0.627 -6.328 2.784 1.00 43.23 O ATOM 1001 CB ALA A 62 0.133 -9.313 1.466 1.00 41.35 C ATOM 0 H ALA A 62 -1.508 -8.732 3.219 1.00 14.40 H new ATOM 0 HA ALA A 62 1.274 -9.407 3.286 1.00 31.13 H new ATOM 0 HB1 ALA A 62 1.003 -9.387 0.814 1.00 41.35 H new ATOM 0 HB2 ALA A 62 -0.297 -10.304 1.611 1.00 41.35 H new ATOM 0 HB3 ALA A 62 -0.609 -8.659 1.008 1.00 41.35 H new ATOM 1007 N VAL A 63 2.523 -7.408 2.254 1.00 73.51 N ATOM 1008 CA VAL A 63 3.290 -6.175 2.025 1.00 12.44 C ATOM 1009 C VAL A 63 3.805 -6.096 0.577 1.00 44.50 C ATOM 1010 O VAL A 63 4.646 -6.888 0.163 1.00 1.13 O ATOM 1011 CB VAL A 63 4.492 -6.064 2.999 1.00 23.44 C ATOM 1012 CG1 VAL A 63 5.236 -4.745 2.795 1.00 21.13 C ATOM 1013 CG2 VAL A 63 4.034 -6.213 4.450 1.00 62.05 C ATOM 0 H VAL A 63 3.055 -8.267 2.112 1.00 73.51 H new ATOM 0 HA VAL A 63 2.608 -5.345 2.207 1.00 12.44 H new ATOM 0 HB VAL A 63 5.182 -6.879 2.779 1.00 23.44 H new ATOM 0 HG11 VAL A 63 6.075 -4.689 3.489 1.00 21.13 H new ATOM 0 HG12 VAL A 63 5.607 -4.691 1.772 1.00 21.13 H new ATOM 0 HG13 VAL A 63 4.557 -3.912 2.979 1.00 21.13 H new ATOM 0 HG21 VAL A 63 4.895 -6.132 5.113 1.00 62.05 H new ATOM 0 HG22 VAL A 63 3.317 -5.427 4.688 1.00 62.05 H new ATOM 0 HG23 VAL A 63 3.563 -7.187 4.585 1.00 62.05 H new ATOM 1023 N VAL A 64 3.302 -5.125 -0.184 1.00 32.22 N ATOM 1024 CA VAL A 64 3.681 -4.968 -1.595 1.00 1.24 C ATOM 1025 C VAL A 64 4.673 -3.806 -1.801 1.00 64.23 C ATOM 1026 O VAL A 64 4.716 -2.860 -1.010 1.00 74.43 O ATOM 1027 CB VAL A 64 2.430 -4.727 -2.481 1.00 62.12 C ATOM 1028 CG1 VAL A 64 1.477 -5.919 -2.415 1.00 14.21 C ATOM 1029 CG2 VAL A 64 1.713 -3.437 -2.077 1.00 14.32 C ATOM 0 H VAL A 64 2.631 -4.433 0.149 1.00 32.22 H new ATOM 0 HA VAL A 64 4.168 -5.897 -1.891 1.00 1.24 H new ATOM 0 HB VAL A 64 2.766 -4.618 -3.512 1.00 62.12 H new ATOM 0 HG11 VAL A 64 0.608 -5.726 -3.044 1.00 14.21 H new ATOM 0 HG12 VAL A 64 1.989 -6.814 -2.768 1.00 14.21 H new ATOM 0 HG13 VAL A 64 1.153 -6.069 -1.385 1.00 14.21 H new ATOM 0 HG21 VAL A 64 0.840 -3.291 -2.713 1.00 14.32 H new ATOM 0 HG22 VAL A 64 1.396 -3.507 -1.036 1.00 14.32 H new ATOM 0 HG23 VAL A 64 2.392 -2.592 -2.193 1.00 14.32 H new ATOM 1039 N GLU A 65 5.471 -3.879 -2.865 1.00 61.14 N ATOM 1040 CA GLU A 65 6.423 -2.807 -3.189 1.00 0.44 C ATOM 1041 C GLU A 65 5.797 -1.799 -4.164 1.00 70.24 C ATOM 1042 O GLU A 65 5.280 -2.178 -5.213 1.00 13.32 O ATOM 1043 CB GLU A 65 7.717 -3.384 -3.785 1.00 73.32 C ATOM 1044 CG GLU A 65 8.754 -2.320 -4.138 1.00 73.25 C ATOM 1045 CD GLU A 65 10.086 -2.912 -4.575 1.00 3.44 C ATOM 1046 OE1 GLU A 65 10.858 -3.347 -3.696 1.00 1.11 O ATOM 1047 OE2 GLU A 65 10.363 -2.949 -5.797 1.00 51.22 O ATOM 0 H GLU A 65 5.481 -4.663 -3.517 1.00 61.14 H new ATOM 0 HA GLU A 65 6.670 -2.289 -2.262 1.00 0.44 H new ATOM 0 HB2 GLU A 65 8.155 -4.084 -3.073 1.00 73.32 H new ATOM 0 HB3 GLU A 65 7.472 -3.953 -4.682 1.00 73.32 H new ATOM 0 HG2 GLU A 65 8.363 -1.690 -4.937 1.00 73.25 H new ATOM 0 HG3 GLU A 65 8.915 -1.676 -3.274 1.00 73.25 H new ATOM 1054 N THR A 66 5.842 -0.516 -3.809 1.00 4.44 N ATOM 1055 CA THR A 66 5.281 0.558 -4.644 1.00 1.34 C ATOM 1056 C THR A 66 6.305 1.680 -4.844 1.00 74.40 C ATOM 1057 O THR A 66 7.391 1.648 -4.269 1.00 22.02 O ATOM 1058 CB THR A 66 4.009 1.177 -4.009 1.00 50.14 C ATOM 1059 OG1 THR A 66 4.354 1.888 -2.810 1.00 44.42 O ATOM 1060 CG2 THR A 66 2.967 0.108 -3.692 1.00 41.12 C ATOM 0 H THR A 66 6.265 -0.187 -2.941 1.00 4.44 H new ATOM 0 HA THR A 66 5.022 0.104 -5.601 1.00 1.34 H new ATOM 0 HB THR A 66 3.577 1.868 -4.733 1.00 50.14 H new ATOM 0 HG1 THR A 66 4.921 1.322 -2.246 1.00 44.42 H new ATOM 0 HG21 THR A 66 2.089 0.576 -3.248 1.00 41.12 H new ATOM 0 HG22 THR A 66 2.680 -0.404 -4.610 1.00 41.12 H new ATOM 0 HG23 THR A 66 3.387 -0.613 -2.991 1.00 41.12 H new ATOM 1068 N ASN A 67 5.948 2.682 -5.646 1.00 25.34 N ATOM 1069 CA ASN A 67 6.827 3.839 -5.880 1.00 11.21 C ATOM 1070 C ASN A 67 7.043 4.665 -4.596 1.00 13.12 C ATOM 1071 O ASN A 67 8.071 5.324 -4.436 1.00 23.52 O ATOM 1072 CB ASN A 67 6.246 4.720 -6.992 1.00 51.12 C ATOM 1073 CG ASN A 67 4.822 5.144 -6.703 1.00 75.45 C ATOM 1074 OD1 ASN A 67 3.878 4.433 -7.021 1.00 41.43 O ATOM 1075 ND2 ASN A 67 4.655 6.300 -6.096 1.00 4.31 N ATOM 0 H ASN A 67 5.060 2.721 -6.146 1.00 25.34 H new ATOM 0 HA ASN A 67 7.801 3.461 -6.190 1.00 11.21 H new ATOM 0 HB2 ASN A 67 6.869 5.606 -7.114 1.00 51.12 H new ATOM 0 HB3 ASN A 67 6.277 4.177 -7.936 1.00 51.12 H new ATOM 0 HD21 ASN A 67 3.715 6.629 -5.876 1.00 4.31 H new ATOM 0 HD22 ASN A 67 5.466 6.866 -5.846 1.00 4.31 H new ATOM 1082 N LEU A 68 6.069 4.627 -3.685 1.00 53.01 N ATOM 1083 CA LEU A 68 6.192 5.314 -2.390 1.00 73.40 C ATOM 1084 C LEU A 68 7.000 4.471 -1.391 1.00 73.23 C ATOM 1085 O LEU A 68 7.573 4.995 -0.433 1.00 11.41 O ATOM 1086 CB LEU A 68 4.799 5.614 -1.807 1.00 31.44 C ATOM 1087 CG LEU A 68 3.929 6.577 -2.634 1.00 24.42 C ATOM 1088 CD1 LEU A 68 2.558 6.767 -1.984 1.00 23.43 C ATOM 1089 CD2 LEU A 68 4.631 7.922 -2.808 1.00 62.23 C ATOM 0 H LEU A 68 5.188 4.131 -3.816 1.00 53.01 H new ATOM 0 HA LEU A 68 6.721 6.252 -2.560 1.00 73.40 H new ATOM 0 HB2 LEU A 68 4.261 4.673 -1.693 1.00 31.44 H new ATOM 0 HB3 LEU A 68 4.924 6.032 -0.808 1.00 31.44 H new ATOM 0 HG LEU A 68 3.780 6.136 -3.620 1.00 24.42 H new ATOM 0 HD11 LEU A 68 1.961 7.452 -2.587 1.00 23.43 H new ATOM 0 HD12 LEU A 68 2.050 5.805 -1.918 1.00 23.43 H new ATOM 0 HD13 LEU A 68 2.684 7.180 -0.983 1.00 23.43 H new ATOM 0 HD21 LEU A 68 4.000 8.589 -3.395 1.00 62.23 H new ATOM 0 HD22 LEU A 68 4.815 8.365 -1.830 1.00 62.23 H new ATOM 0 HD23 LEU A 68 5.580 7.773 -3.323 1.00 62.23 H new ATOM 1101 N GLY A 69 7.045 3.161 -1.627 1.00 11.44 N ATOM 1102 CA GLY A 69 7.738 2.244 -0.727 1.00 13.11 C ATOM 1103 C GLY A 69 6.951 0.960 -0.482 1.00 44.14 C ATOM 1104 O GLY A 69 6.164 0.535 -1.327 1.00 12.12 O ATOM 0 H GLY A 69 6.610 2.712 -2.433 1.00 11.44 H new ATOM 0 HA2 GLY A 69 8.712 1.995 -1.147 1.00 13.11 H new ATOM 0 HA3 GLY A 69 7.920 2.742 0.225 1.00 13.11 H new ATOM 1108 N ASN A 70 7.150 0.341 0.675 1.00 1.43 N ATOM 1109 CA ASN A 70 6.443 -0.897 1.019 1.00 63.22 C ATOM 1110 C ASN A 70 5.076 -0.593 1.649 1.00 32.41 C ATOM 1111 O ASN A 70 4.970 0.224 2.559 1.00 13.51 O ATOM 1112 CB ASN A 70 7.296 -1.737 1.971 1.00 55.14 C ATOM 1113 CG ASN A 70 8.640 -2.100 1.367 1.00 12.42 C ATOM 1114 OD1 ASN A 70 9.638 -2.191 2.070 1.00 33.31 O ATOM 1115 ND2 ASN A 70 8.682 -2.327 0.066 1.00 45.10 N ATOM 0 H ASN A 70 7.794 0.672 1.394 1.00 1.43 H new ATOM 0 HA ASN A 70 6.271 -1.463 0.103 1.00 63.22 H new ATOM 0 HB2 ASN A 70 7.453 -1.185 2.898 1.00 55.14 H new ATOM 0 HB3 ASN A 70 6.758 -2.649 2.230 1.00 55.14 H new ATOM 0 HD21 ASN A 70 9.563 -2.586 -0.378 1.00 45.10 H new ATOM 0 HD22 ASN A 70 7.834 -2.243 -0.494 1.00 45.10 H new ATOM 1122 N VAL A 71 4.033 -1.252 1.157 1.00 14.45 N ATOM 1123 CA VAL A 71 2.665 -0.994 1.615 1.00 53.54 C ATOM 1124 C VAL A 71 1.989 -2.269 2.145 1.00 34.13 C ATOM 1125 O VAL A 71 1.875 -3.264 1.430 1.00 42.22 O ATOM 1126 CB VAL A 71 1.805 -0.399 0.470 1.00 13.34 C ATOM 1127 CG1 VAL A 71 0.385 -0.093 0.942 1.00 73.42 C ATOM 1128 CG2 VAL A 71 2.467 0.854 -0.107 1.00 2.24 C ATOM 0 H VAL A 71 4.105 -1.972 0.438 1.00 14.45 H new ATOM 0 HA VAL A 71 2.735 -0.275 2.431 1.00 53.54 H new ATOM 0 HB VAL A 71 1.737 -1.148 -0.319 1.00 13.34 H new ATOM 0 HG11 VAL A 71 -0.191 0.323 0.116 1.00 73.42 H new ATOM 0 HG12 VAL A 71 -0.089 -1.011 1.289 1.00 73.42 H new ATOM 0 HG13 VAL A 71 0.420 0.628 1.759 1.00 73.42 H new ATOM 0 HG21 VAL A 71 1.848 1.256 -0.909 1.00 2.24 H new ATOM 0 HG22 VAL A 71 2.575 1.603 0.678 1.00 2.24 H new ATOM 0 HG23 VAL A 71 3.450 0.597 -0.502 1.00 2.24 H new ATOM 1138 N ARG A 72 1.543 -2.236 3.401 1.00 72.12 N ATOM 1139 CA ARG A 72 0.828 -3.366 3.998 1.00 32.01 C ATOM 1140 C ARG A 72 -0.676 -3.278 3.680 1.00 35.51 C ATOM 1141 O ARG A 72 -1.369 -2.383 4.165 1.00 15.24 O ATOM 1142 CB ARG A 72 1.051 -3.401 5.517 1.00 3.20 C ATOM 1143 CG ARG A 72 0.486 -4.646 6.194 1.00 44.22 C ATOM 1144 CD ARG A 72 0.738 -4.642 7.699 1.00 32.10 C ATOM 1145 NE ARG A 72 2.166 -4.657 8.024 1.00 5.34 N ATOM 1146 CZ ARG A 72 2.676 -4.163 9.122 1.00 43.52 C ATOM 1147 NH1 ARG A 72 1.922 -3.611 10.016 1.00 64.43 N ATOM 1148 NH2 ARG A 72 3.946 -4.236 9.339 1.00 72.44 N ATOM 0 H ARG A 72 1.664 -1.439 4.026 1.00 72.12 H new ATOM 0 HA ARG A 72 1.221 -4.288 3.569 1.00 32.01 H new ATOM 0 HB2 ARG A 72 2.120 -3.343 5.719 1.00 3.20 H new ATOM 0 HB3 ARG A 72 0.594 -2.517 5.962 1.00 3.20 H new ATOM 0 HG2 ARG A 72 -0.586 -4.706 6.006 1.00 44.22 H new ATOM 0 HG3 ARG A 72 0.937 -5.535 5.753 1.00 44.22 H new ATOM 0 HD2 ARG A 72 0.277 -3.758 8.140 1.00 32.10 H new ATOM 0 HD3 ARG A 72 0.256 -5.511 8.148 1.00 32.10 H new ATOM 0 HE ARG A 72 2.804 -5.080 7.350 1.00 5.34 H new ATOM 0 HH11 ARG A 72 0.914 -3.556 9.870 1.00 64.43 H new ATOM 0 HH12 ARG A 72 2.335 -3.230 10.867 1.00 64.43 H new ATOM 0 HH21 ARG A 72 4.556 -4.680 8.653 1.00 72.44 H new ATOM 0 HH22 ARG A 72 4.340 -3.849 10.197 1.00 72.44 H new ATOM 1162 N VAL A 73 -1.163 -4.210 2.869 1.00 42.31 N ATOM 1163 CA VAL A 73 -2.544 -4.184 2.370 1.00 33.53 C ATOM 1164 C VAL A 73 -3.583 -4.329 3.498 1.00 61.52 C ATOM 1165 O VAL A 73 -3.523 -5.261 4.301 1.00 15.12 O ATOM 1166 CB VAL A 73 -2.767 -5.302 1.321 1.00 45.43 C ATOM 1167 CG1 VAL A 73 -4.174 -5.224 0.726 1.00 1.00 C ATOM 1168 CG2 VAL A 73 -1.700 -5.235 0.226 1.00 25.21 C ATOM 0 H VAL A 73 -0.618 -5.005 2.536 1.00 42.31 H new ATOM 0 HA VAL A 73 -2.687 -3.207 1.907 1.00 33.53 H new ATOM 0 HB VAL A 73 -2.674 -6.264 1.825 1.00 45.43 H new ATOM 0 HG11 VAL A 73 -4.304 -6.020 -0.007 1.00 1.00 H new ATOM 0 HG12 VAL A 73 -4.912 -5.339 1.520 1.00 1.00 H new ATOM 0 HG13 VAL A 73 -4.311 -4.258 0.240 1.00 1.00 H new ATOM 0 HG21 VAL A 73 -1.874 -6.028 -0.501 1.00 25.21 H new ATOM 0 HG22 VAL A 73 -1.752 -4.268 -0.274 1.00 25.21 H new ATOM 0 HG23 VAL A 73 -0.713 -5.361 0.671 1.00 25.21 H new ATOM 1178 N THR A 74 -4.531 -3.397 3.548 1.00 13.00 N ATOM 1179 CA THR A 74 -5.613 -3.416 4.548 1.00 11.31 C ATOM 1180 C THR A 74 -6.934 -3.905 3.943 1.00 31.34 C ATOM 1181 O THR A 74 -7.750 -4.535 4.621 1.00 4.05 O ATOM 1182 CB THR A 74 -5.851 -2.012 5.144 1.00 65.52 C ATOM 1183 OG1 THR A 74 -6.171 -1.087 4.093 1.00 41.40 O ATOM 1184 CG2 THR A 74 -4.623 -1.521 5.904 1.00 25.02 C ATOM 0 H THR A 74 -4.578 -2.608 2.903 1.00 13.00 H new ATOM 0 HA THR A 74 -5.292 -4.103 5.331 1.00 11.31 H new ATOM 0 HB THR A 74 -6.684 -2.076 5.845 1.00 65.52 H new ATOM 0 HG1 THR A 74 -6.323 -0.197 4.475 1.00 41.40 H new ATOM 0 HG21 THR A 74 -4.820 -0.530 6.312 1.00 25.02 H new ATOM 0 HG22 THR A 74 -4.399 -2.211 6.718 1.00 25.02 H new ATOM 0 HG23 THR A 74 -3.771 -1.471 5.226 1.00 25.02 H new ATOM 1192 N SER A 75 -7.151 -3.594 2.669 1.00 24.03 N ATOM 1193 CA SER A 75 -8.395 -3.962 1.976 1.00 54.12 C ATOM 1194 C SER A 75 -8.251 -5.285 1.207 1.00 12.44 C ATOM 1195 O SER A 75 -7.213 -5.942 1.253 1.00 33.32 O ATOM 1196 CB SER A 75 -8.814 -2.837 1.015 1.00 63.44 C ATOM 1197 OG SER A 75 -10.045 -3.131 0.369 1.00 22.40 O ATOM 0 H SER A 75 -6.483 -3.087 2.088 1.00 24.03 H new ATOM 0 HA SER A 75 -9.167 -4.102 2.733 1.00 54.12 H new ATOM 0 HB2 SER A 75 -8.907 -1.902 1.567 1.00 63.44 H new ATOM 0 HB3 SER A 75 -8.036 -2.689 0.266 1.00 63.44 H new ATOM 0 HG SER A 75 -10.283 -2.395 -0.233 1.00 22.40 H new ATOM 1284 N VAL A 82 -11.156 -1.017 -5.949 1.00 40.41 N ATOM 1285 CA VAL A 82 -9.873 -0.437 -5.525 1.00 45.10 C ATOM 1286 C VAL A 82 -9.263 -1.212 -4.336 1.00 51.41 C ATOM 1287 O VAL A 82 -9.945 -1.996 -3.673 1.00 73.22 O ATOM 1288 CB VAL A 82 -10.043 1.063 -5.147 1.00 42.33 C ATOM 1289 CG1 VAL A 82 -10.844 1.220 -3.854 1.00 73.14 C ATOM 1290 CG2 VAL A 82 -8.688 1.766 -5.048 1.00 44.13 C ATOM 0 HA VAL A 82 -9.189 -0.516 -6.370 1.00 45.10 H new ATOM 0 HB VAL A 82 -10.607 1.544 -5.946 1.00 42.33 H new ATOM 0 HG11 VAL A 82 -10.946 2.279 -3.616 1.00 73.14 H new ATOM 0 HG12 VAL A 82 -11.833 0.780 -3.983 1.00 73.14 H new ATOM 0 HG13 VAL A 82 -10.325 0.713 -3.040 1.00 73.14 H new ATOM 0 HG21 VAL A 82 -8.839 2.812 -4.783 1.00 44.13 H new ATOM 0 HG22 VAL A 82 -8.082 1.282 -4.283 1.00 44.13 H new ATOM 0 HG23 VAL A 82 -8.176 1.706 -6.008 1.00 44.13 H new ATOM 1300 N ILE A 83 -7.967 -1.005 -4.092 1.00 20.24 N ATOM 1301 CA ILE A 83 -7.260 -1.648 -2.973 1.00 32.44 C ATOM 1302 C ILE A 83 -6.648 -0.592 -2.032 1.00 61.20 C ATOM 1303 O ILE A 83 -6.175 0.444 -2.485 1.00 75.21 O ATOM 1304 CB ILE A 83 -6.131 -2.582 -3.494 1.00 62.32 C ATOM 1305 CG1 ILE A 83 -6.696 -3.600 -4.500 1.00 23.14 C ATOM 1306 CG2 ILE A 83 -5.433 -3.300 -2.336 1.00 54.51 C ATOM 1307 CD1 ILE A 83 -5.648 -4.509 -5.113 1.00 33.53 C ATOM 0 H ILE A 83 -7.379 -0.393 -4.657 1.00 20.24 H new ATOM 0 HA ILE A 83 -7.990 -2.241 -2.422 1.00 32.44 H new ATOM 0 HB ILE A 83 -5.390 -1.966 -4.003 1.00 62.32 H new ATOM 0 HG12 ILE A 83 -7.445 -4.213 -3.999 1.00 23.14 H new ATOM 0 HG13 ILE A 83 -7.207 -3.061 -5.298 1.00 23.14 H new ATOM 0 HG21 ILE A 83 -4.648 -3.946 -2.729 1.00 54.51 H new ATOM 0 HG22 ILE A 83 -4.994 -2.564 -1.663 1.00 54.51 H new ATOM 0 HG23 ILE A 83 -6.160 -3.902 -1.790 1.00 54.51 H new ATOM 0 HD11 ILE A 83 -6.126 -5.197 -5.810 1.00 33.53 H new ATOM 0 HD12 ILE A 83 -4.911 -3.907 -5.645 1.00 33.53 H new ATOM 0 HD13 ILE A 83 -5.153 -5.077 -4.325 1.00 33.53 H new ATOM 1319 N ASN A 84 -6.663 -0.859 -0.724 1.00 35.32 N ATOM 1320 CA ASN A 84 -6.091 0.064 0.273 1.00 12.40 C ATOM 1321 C ASN A 84 -4.954 -0.607 1.068 1.00 71.44 C ATOM 1322 O ASN A 84 -4.930 -1.831 1.223 1.00 13.41 O ATOM 1323 CB ASN A 84 -7.175 0.551 1.249 1.00 40.11 C ATOM 1324 CG ASN A 84 -8.272 1.372 0.584 1.00 33.31 C ATOM 1325 OD1 ASN A 84 -8.641 1.143 -0.563 1.00 13.33 O ATOM 1326 ND2 ASN A 84 -8.805 2.341 1.302 1.00 44.52 N ATOM 0 H ASN A 84 -7.065 -1.707 -0.325 1.00 35.32 H new ATOM 0 HA ASN A 84 -5.684 0.917 -0.270 1.00 12.40 H new ATOM 0 HB2 ASN A 84 -7.625 -0.313 1.738 1.00 40.11 H new ATOM 0 HB3 ASN A 84 -6.706 1.151 2.029 1.00 40.11 H new ATOM 0 HD21 ASN A 84 -9.544 2.922 0.906 1.00 44.52 H new ATOM 0 HD22 ASN A 84 -8.479 2.509 2.254 1.00 44.52 H new ATOM 1333 N GLY A 85 -4.019 0.204 1.568 1.00 44.01 N ATOM 1334 CA GLY A 85 -2.911 -0.308 2.375 1.00 43.44 C ATOM 1335 C GLY A 85 -2.223 0.781 3.200 1.00 3.11 C ATOM 1336 O GLY A 85 -2.588 1.950 3.114 1.00 2.53 O ATOM 0 H GLY A 85 -4.007 1.214 1.429 1.00 44.01 H new ATOM 0 HA2 GLY A 85 -3.284 -1.083 3.045 1.00 43.44 H new ATOM 0 HA3 GLY A 85 -2.178 -0.778 1.720 1.00 43.44 H new ATOM 1340 N VAL A 86 -1.225 0.400 4.005 1.00 74.41 N ATOM 1341 CA VAL A 86 -0.486 1.361 4.846 1.00 14.31 C ATOM 1342 C VAL A 86 0.996 1.438 4.436 1.00 50.54 C ATOM 1343 O VAL A 86 1.627 0.415 4.175 1.00 2.13 O ATOM 1344 CB VAL A 86 -0.552 0.975 6.348 1.00 53.45 C ATOM 1345 CG1 VAL A 86 -0.118 2.142 7.230 1.00 22.41 C ATOM 1346 CG2 VAL A 86 -1.948 0.494 6.730 1.00 11.41 C ATOM 0 H VAL A 86 -0.907 -0.565 4.095 1.00 74.41 H new ATOM 0 HA VAL A 86 -0.964 2.329 4.696 1.00 14.31 H new ATOM 0 HB VAL A 86 0.142 0.151 6.512 1.00 53.45 H new ATOM 0 HG11 VAL A 86 -0.173 1.846 8.278 1.00 22.41 H new ATOM 0 HG12 VAL A 86 0.907 2.422 6.985 1.00 22.41 H new ATOM 0 HG13 VAL A 86 -0.777 2.993 7.058 1.00 22.41 H new ATOM 0 HG21 VAL A 86 -1.965 0.230 7.787 1.00 11.41 H new ATOM 0 HG22 VAL A 86 -2.671 1.288 6.542 1.00 11.41 H new ATOM 0 HG23 VAL A 86 -2.207 -0.381 6.134 1.00 11.41 H new ATOM 1356 N LEU A 87 1.555 2.648 4.410 1.00 60.24 N ATOM 1357 CA LEU A 87 2.958 2.847 4.007 1.00 23.13 C ATOM 1358 C LEU A 87 3.936 2.495 5.145 1.00 1.34 C ATOM 1359 O LEU A 87 4.065 3.231 6.119 1.00 62.42 O ATOM 1360 CB LEU A 87 3.180 4.301 3.562 1.00 23.24 C ATOM 1361 CG LEU A 87 4.583 4.614 3.009 1.00 64.42 C ATOM 1362 CD1 LEU A 87 4.900 3.737 1.800 1.00 72.53 C ATOM 1363 CD2 LEU A 87 4.705 6.094 2.649 1.00 51.14 C ATOM 0 H LEU A 87 1.064 3.506 4.661 1.00 60.24 H new ATOM 0 HA LEU A 87 3.158 2.174 3.173 1.00 23.13 H new ATOM 0 HB2 LEU A 87 2.443 4.546 2.797 1.00 23.24 H new ATOM 0 HB3 LEU A 87 2.988 4.957 4.411 1.00 23.24 H new ATOM 0 HG LEU A 87 5.311 4.391 3.789 1.00 64.42 H new ATOM 0 HD11 LEU A 87 5.896 3.977 1.428 1.00 72.53 H new ATOM 0 HD12 LEU A 87 4.865 2.688 2.093 1.00 72.53 H new ATOM 0 HD13 LEU A 87 4.166 3.920 1.015 1.00 72.53 H new ATOM 0 HD21 LEU A 87 5.704 6.293 2.260 1.00 51.14 H new ATOM 0 HD22 LEU A 87 3.964 6.346 1.891 1.00 51.14 H new ATOM 0 HD23 LEU A 87 4.535 6.700 3.539 1.00 51.14 H new ATOM 1375 N ILE A 88 4.621 1.362 5.012 1.00 53.33 N ATOM 1376 CA ILE A 88 5.609 0.925 6.008 1.00 32.03 C ATOM 1377 C ILE A 88 6.997 0.747 5.374 1.00 40.43 C ATOM 1378 O ILE A 88 7.184 0.966 4.177 1.00 14.41 O ATOM 1379 CB ILE A 88 5.190 -0.409 6.681 1.00 2.41 C ATOM 1380 CG1 ILE A 88 5.242 -1.562 5.663 1.00 50.04 C ATOM 1381 CG2 ILE A 88 3.797 -0.287 7.300 1.00 21.51 C ATOM 1382 CD1 ILE A 88 4.759 -2.888 6.211 1.00 41.50 C ATOM 0 H ILE A 88 4.513 0.725 4.223 1.00 53.33 H new ATOM 0 HA ILE A 88 5.654 1.707 6.766 1.00 32.03 H new ATOM 0 HB ILE A 88 5.895 -0.630 7.483 1.00 2.41 H new ATOM 0 HG12 ILE A 88 4.636 -1.296 4.797 1.00 50.04 H new ATOM 0 HG13 ILE A 88 6.267 -1.677 5.312 1.00 50.04 H new ATOM 0 HG21 ILE A 88 3.522 -1.233 7.767 1.00 21.51 H new ATOM 0 HG22 ILE A 88 3.801 0.501 8.053 1.00 21.51 H new ATOM 0 HG23 ILE A 88 3.073 -0.042 6.522 1.00 21.51 H new ATOM 0 HD11 ILE A 88 4.827 -3.649 5.434 1.00 41.50 H new ATOM 0 HD12 ILE A 88 5.379 -3.179 7.059 1.00 41.50 H new ATOM 0 HD13 ILE A 88 3.723 -2.792 6.536 1.00 41.50 H new ATOM 1394 N ARG A 89 7.972 0.354 6.188 1.00 51.53 N ATOM 1395 CA ARG A 89 9.345 0.130 5.716 1.00 44.35 C ATOM 1396 C ARG A 89 9.788 -1.322 5.977 1.00 73.24 C ATOM 1397 O ARG A 89 9.938 -1.736 7.127 1.00 61.40 O ATOM 1398 CB ARG A 89 10.333 1.104 6.395 1.00 54.33 C ATOM 1399 CG ARG A 89 10.154 2.581 6.024 1.00 24.20 C ATOM 1400 CD ARG A 89 8.910 3.208 6.656 1.00 30.13 C ATOM 1401 NE ARG A 89 8.922 3.121 8.117 1.00 5.22 N ATOM 1402 CZ ARG A 89 8.548 4.085 8.915 1.00 32.02 C ATOM 1403 NH1 ARG A 89 8.193 5.240 8.442 1.00 24.22 N ATOM 1404 NH2 ARG A 89 8.557 3.892 10.193 1.00 63.34 N ATOM 0 H ARG A 89 7.841 0.182 7.185 1.00 51.53 H new ATOM 0 HA ARG A 89 9.354 0.314 4.642 1.00 44.35 H new ATOM 0 HB2 ARG A 89 10.233 1.003 7.476 1.00 54.33 H new ATOM 0 HB3 ARG A 89 11.349 0.802 6.139 1.00 54.33 H new ATOM 0 HG2 ARG A 89 11.036 3.139 6.339 1.00 24.20 H new ATOM 0 HG3 ARG A 89 10.090 2.673 4.940 1.00 24.20 H new ATOM 0 HD2 ARG A 89 8.842 4.254 6.358 1.00 30.13 H new ATOM 0 HD3 ARG A 89 8.020 2.709 6.272 1.00 30.13 H new ATOM 0 HE ARG A 89 9.244 2.250 8.540 1.00 5.22 H new ATOM 0 HH11 ARG A 89 8.204 5.404 7.435 1.00 24.22 H new ATOM 0 HH12 ARG A 89 7.903 5.984 9.077 1.00 24.22 H new ATOM 0 HH21 ARG A 89 8.855 2.993 10.571 1.00 63.34 H new ATOM 0 HH22 ARG A 89 8.267 4.639 10.824 1.00 63.34 H new