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 32 THR OG1 : rot -57:sc= -1.14 USER MOD Set 1.2: A 34 LYS NZ :NH3+ -140:sc= 0.809 (180deg=-0.641) USER MOD Single : A 23 THR OG1 : rot 33:sc= 0.073 USER MOD Single : A 26 ASN : amide:sc= -1.59 K(o=-1.6,f=-5.6!) USER MOD Single : A 42 ASN : amide:sc= -0.22 K(o=-0.22,f=-0.88) USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.242 USER MOD Single : A 66 THR OG1 : rot -45:sc= 1.19 USER MOD Single : A 67 ASN : amide:sc= -0.407 K(o=-0.41,f=-10!) USER MOD Single : A 70 ASN : amide:sc= -0.737 X(o=-0.74,f=-1) USER MOD Single : A 74 THR OG1 : rot 180:sc= -0.0278 USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 84 ASN : amide:sc= -1.14 K(o=-1.1,f=-0.0014) USER MOD ----------------------------------------------------------------- ATOM 366 N THR A 23 -1.787 -1.856 -12.245 1.00 31.45 N ATOM 367 CA THR A 23 -1.910 -2.283 -10.842 1.00 72.14 C ATOM 368 C THR A 23 -1.632 -1.110 -9.888 1.00 30.41 C ATOM 369 O THR A 23 -0.508 -0.612 -9.805 1.00 2.22 O ATOM 370 CB THR A 23 -0.933 -3.446 -10.534 1.00 3.22 C ATOM 371 OG1 THR A 23 -1.205 -4.560 -11.401 1.00 22.23 O ATOM 372 CG2 THR A 23 -1.041 -3.901 -9.083 1.00 52.44 C ATOM 0 HA THR A 23 -2.932 -2.629 -10.689 1.00 72.14 H new ATOM 0 HB THR A 23 0.079 -3.079 -10.704 1.00 3.22 H new ATOM 0 HG1 THR A 23 -1.513 -4.230 -12.271 1.00 22.23 H new ATOM 0 HG21 THR A 23 -0.341 -4.717 -8.905 1.00 52.44 H new ATOM 0 HG22 THR A 23 -0.803 -3.068 -8.422 1.00 52.44 H new ATOM 0 HG23 THR A 23 -2.056 -4.243 -8.884 1.00 52.44 H new ATOM 380 N ARG A 24 -2.657 -0.685 -9.153 1.00 3.33 N ATOM 381 CA ARG A 24 -2.566 0.518 -8.315 1.00 72.01 C ATOM 382 C ARG A 24 -3.245 0.313 -6.946 1.00 40.45 C ATOM 383 O ARG A 24 -4.145 -0.514 -6.802 1.00 40.21 O ATOM 384 CB ARG A 24 -3.203 1.701 -9.065 1.00 72.35 C ATOM 385 CG ARG A 24 -3.137 3.032 -8.323 1.00 33.03 C ATOM 386 CD ARG A 24 -3.622 4.191 -9.189 1.00 15.20 C ATOM 387 NE ARG A 24 -2.759 4.416 -10.350 1.00 50.54 N ATOM 388 CZ ARG A 24 -2.616 5.571 -10.943 1.00 73.12 C ATOM 389 NH1 ARG A 24 -3.258 6.612 -10.518 1.00 52.12 N ATOM 390 NH2 ARG A 24 -1.821 5.683 -11.956 1.00 13.41 N ATOM 0 H ARG A 24 -3.563 -1.153 -9.118 1.00 3.33 H new ATOM 0 HA ARG A 24 -1.514 0.728 -8.120 1.00 72.01 H new ATOM 0 HB2 ARG A 24 -2.707 1.812 -10.029 1.00 72.35 H new ATOM 0 HB3 ARG A 24 -4.247 1.465 -9.269 1.00 72.35 H new ATOM 0 HG2 ARG A 24 -3.745 2.975 -7.420 1.00 33.03 H new ATOM 0 HG3 ARG A 24 -2.111 3.220 -8.006 1.00 33.03 H new ATOM 0 HD2 ARG A 24 -4.638 3.988 -9.528 1.00 15.20 H new ATOM 0 HD3 ARG A 24 -3.662 5.099 -8.587 1.00 15.20 H new ATOM 0 HE ARG A 24 -2.237 3.621 -10.719 1.00 50.54 H new ATOM 0 HH11 ARG A 24 -3.881 6.534 -9.714 1.00 52.12 H new ATOM 0 HH12 ARG A 24 -3.141 7.510 -10.987 1.00 52.12 H new ATOM 0 HH21 ARG A 24 -1.306 4.870 -12.292 1.00 13.41 H new ATOM 0 HH22 ARG A 24 -1.709 6.585 -12.419 1.00 13.41 H new ATOM 404 N ILE A 25 -2.803 1.080 -5.948 1.00 42.34 N ATOM 405 CA ILE A 25 -3.310 0.955 -4.576 1.00 1.31 C ATOM 406 C ILE A 25 -3.402 2.325 -3.878 1.00 13.43 C ATOM 407 O ILE A 25 -2.514 3.168 -4.012 1.00 5.20 O ATOM 408 CB ILE A 25 -2.402 0.013 -3.737 1.00 14.10 C ATOM 409 CG1 ILE A 25 -2.944 -0.150 -2.307 1.00 73.14 C ATOM 410 CG2 ILE A 25 -0.964 0.532 -3.713 1.00 52.31 C ATOM 411 CD1 ILE A 25 -2.187 -1.163 -1.473 1.00 13.33 C ATOM 0 H ILE A 25 -2.090 1.800 -6.064 1.00 42.34 H new ATOM 0 HA ILE A 25 -4.312 0.531 -4.643 1.00 1.31 H new ATOM 0 HB ILE A 25 -2.407 -0.968 -4.211 1.00 14.10 H new ATOM 0 HG12 ILE A 25 -2.911 0.817 -1.804 1.00 73.14 H new ATOM 0 HG13 ILE A 25 -3.992 -0.447 -2.358 1.00 73.14 H new ATOM 0 HG21 ILE A 25 -0.344 -0.141 -3.121 1.00 52.31 H new ATOM 0 HG22 ILE A 25 -0.577 0.580 -4.731 1.00 52.31 H new ATOM 0 HG23 ILE A 25 -0.944 1.528 -3.270 1.00 52.31 H new ATOM 0 HD11 ILE A 25 -2.630 -1.220 -0.479 1.00 13.33 H new ATOM 0 HD12 ILE A 25 -2.241 -2.141 -1.951 1.00 13.33 H new ATOM 0 HD13 ILE A 25 -1.144 -0.858 -1.389 1.00 13.33 H new ATOM 423 N ASN A 26 -4.486 2.543 -3.140 1.00 12.21 N ATOM 424 CA ASN A 26 -4.655 3.766 -2.352 1.00 1.33 C ATOM 425 C ASN A 26 -4.088 3.566 -0.939 1.00 23.45 C ATOM 426 O ASN A 26 -4.606 2.771 -0.146 1.00 23.12 O ATOM 427 CB ASN A 26 -6.135 4.171 -2.309 1.00 71.44 C ATOM 428 CG ASN A 26 -6.657 4.553 -3.686 1.00 54.42 C ATOM 429 OD1 ASN A 26 -6.166 4.082 -4.704 1.00 23.01 O ATOM 430 ND2 ASN A 26 -7.657 5.404 -3.731 1.00 33.42 N ATOM 0 H ASN A 26 -5.265 1.888 -3.069 1.00 12.21 H new ATOM 0 HA ASN A 26 -4.101 4.576 -2.826 1.00 1.33 H new ATOM 0 HB2 ASN A 26 -6.726 3.346 -1.912 1.00 71.44 H new ATOM 0 HB3 ASN A 26 -6.262 5.011 -1.626 1.00 71.44 H new ATOM 0 HD21 ASN A 26 -8.044 5.689 -4.631 1.00 33.42 H new ATOM 0 HD22 ASN A 26 -8.046 5.780 -2.866 1.00 33.42 H new ATOM 437 N VAL A 27 -3.007 4.283 -0.640 1.00 64.24 N ATOM 438 CA VAL A 27 -2.219 4.049 0.574 1.00 75.40 C ATOM 439 C VAL A 27 -2.432 5.141 1.639 1.00 42.53 C ATOM 440 O VAL A 27 -2.594 6.318 1.322 1.00 33.52 O ATOM 441 CB VAL A 27 -0.712 3.978 0.221 1.00 1.22 C ATOM 442 CG1 VAL A 27 0.115 3.565 1.431 1.00 15.24 C ATOM 443 CG2 VAL A 27 -0.474 3.027 -0.950 1.00 40.31 C ATOM 0 H VAL A 27 -2.652 5.038 -1.226 1.00 64.24 H new ATOM 0 HA VAL A 27 -2.560 3.103 0.993 1.00 75.40 H new ATOM 0 HB VAL A 27 -0.390 4.975 -0.080 1.00 1.22 H new ATOM 0 HG11 VAL A 27 1.169 3.523 1.155 1.00 15.24 H new ATOM 0 HG12 VAL A 27 -0.022 4.293 2.231 1.00 15.24 H new ATOM 0 HG13 VAL A 27 -0.209 2.583 1.775 1.00 15.24 H new ATOM 0 HG21 VAL A 27 0.591 2.993 -1.180 1.00 40.31 H new ATOM 0 HG22 VAL A 27 -0.820 2.028 -0.684 1.00 40.31 H new ATOM 0 HG23 VAL A 27 -1.023 3.380 -1.823 1.00 40.31 H new ATOM 453 N VAL A 28 -2.423 4.736 2.907 1.00 60.31 N ATOM 454 CA VAL A 28 -2.546 5.668 4.031 1.00 41.44 C ATOM 455 C VAL A 28 -1.188 5.878 4.727 1.00 42.33 C ATOM 456 O VAL A 28 -0.497 4.917 5.070 1.00 60.24 O ATOM 457 CB VAL A 28 -3.572 5.156 5.073 1.00 43.23 C ATOM 458 CG1 VAL A 28 -3.808 6.202 6.159 1.00 11.31 C ATOM 459 CG2 VAL A 28 -4.885 4.771 4.399 1.00 31.01 C ATOM 0 H VAL A 28 -2.331 3.759 3.186 1.00 60.31 H new ATOM 0 HA VAL A 28 -2.893 6.617 3.622 1.00 41.44 H new ATOM 0 HB VAL A 28 -3.159 4.264 5.544 1.00 43.23 H new ATOM 0 HG11 VAL A 28 -4.532 5.821 6.880 1.00 11.31 H new ATOM 0 HG12 VAL A 28 -2.868 6.417 6.667 1.00 11.31 H new ATOM 0 HG13 VAL A 28 -4.193 7.116 5.706 1.00 11.31 H new ATOM 0 HG21 VAL A 28 -5.589 4.415 5.151 1.00 31.01 H new ATOM 0 HG22 VAL A 28 -5.303 5.641 3.894 1.00 31.01 H new ATOM 0 HG23 VAL A 28 -4.702 3.981 3.670 1.00 31.01 H new ATOM 469 N ASP A 29 -0.816 7.136 4.929 1.00 10.04 N ATOM 470 CA ASP A 29 0.446 7.485 5.589 1.00 11.13 C ATOM 471 C ASP A 29 0.286 7.477 7.128 1.00 22.01 C ATOM 472 O ASP A 29 -0.564 8.189 7.674 1.00 40.14 O ATOM 473 CB ASP A 29 0.897 8.867 5.098 1.00 3.40 C ATOM 474 CG ASP A 29 2.294 9.239 5.559 1.00 4.43 C ATOM 475 OD1 ASP A 29 2.473 9.515 6.758 1.00 4.43 O ATOM 476 OD2 ASP A 29 3.209 9.294 4.716 1.00 71.34 O ATOM 0 H ASP A 29 -1.373 7.942 4.644 1.00 10.04 H new ATOM 0 HA ASP A 29 1.203 6.743 5.335 1.00 11.13 H new ATOM 0 HB2 ASP A 29 0.864 8.887 4.009 1.00 3.40 H new ATOM 0 HB3 ASP A 29 0.192 9.619 5.452 1.00 3.40 H new ATOM 481 N PRO A 30 1.094 6.674 7.850 1.00 72.22 N ATOM 482 CA PRO A 30 0.985 6.540 9.316 1.00 12.15 C ATOM 483 C PRO A 30 1.638 7.692 10.109 1.00 33.21 C ATOM 484 O PRO A 30 1.350 7.878 11.293 1.00 20.22 O ATOM 485 CB PRO A 30 1.716 5.220 9.584 1.00 13.52 C ATOM 486 CG PRO A 30 2.765 5.160 8.525 1.00 64.21 C ATOM 487 CD PRO A 30 2.163 5.811 7.298 1.00 35.42 C ATOM 0 HA PRO A 30 -0.055 6.566 9.641 1.00 12.15 H new ATOM 0 HB2 PRO A 30 2.156 5.204 10.581 1.00 13.52 H new ATOM 0 HB3 PRO A 30 1.038 4.369 9.521 1.00 13.52 H new ATOM 0 HG2 PRO A 30 3.667 5.684 8.841 1.00 64.21 H new ATOM 0 HG3 PRO A 30 3.051 4.129 8.318 1.00 64.21 H new ATOM 0 HD2 PRO A 30 2.904 6.392 6.749 1.00 35.42 H new ATOM 0 HD3 PRO A 30 1.763 5.070 6.607 1.00 35.42 H new ATOM 495 N GLU A 31 2.503 8.463 9.457 1.00 11.13 N ATOM 496 CA GLU A 31 3.244 9.540 10.129 1.00 44.34 C ATOM 497 C GLU A 31 2.458 10.860 10.115 1.00 63.41 C ATOM 498 O GLU A 31 2.377 11.568 11.122 1.00 61.34 O ATOM 499 CB GLU A 31 4.599 9.741 9.435 1.00 2.43 C ATOM 500 CG GLU A 31 5.436 8.470 9.313 1.00 13.04 C ATOM 501 CD GLU A 31 5.985 7.985 10.646 1.00 23.22 C ATOM 502 OE1 GLU A 31 5.279 7.242 11.358 1.00 12.00 O ATOM 503 OE2 GLU A 31 7.137 8.337 10.980 1.00 20.21 O ATOM 0 H GLU A 31 2.712 8.367 8.463 1.00 11.13 H new ATOM 0 HA GLU A 31 3.395 9.249 11.168 1.00 44.34 H new ATOM 0 HB2 GLU A 31 4.427 10.146 8.438 1.00 2.43 H new ATOM 0 HB3 GLU A 31 5.170 10.487 9.988 1.00 2.43 H new ATOM 0 HG2 GLU A 31 4.827 7.682 8.870 1.00 13.04 H new ATOM 0 HG3 GLU A 31 6.266 8.653 8.630 1.00 13.04 H new ATOM 510 N THR A 32 1.876 11.175 8.966 1.00 53.22 N ATOM 511 CA THR A 32 1.156 12.438 8.756 1.00 1.24 C ATOM 512 C THR A 32 -0.364 12.239 8.739 1.00 54.24 C ATOM 513 O THR A 32 -1.122 13.128 9.130 1.00 1.13 O ATOM 514 CB THR A 32 1.578 13.086 7.420 1.00 21.51 C ATOM 515 OG1 THR A 32 1.371 12.155 6.345 1.00 64.21 O ATOM 516 CG2 THR A 32 3.044 13.507 7.453 1.00 3.34 C ATOM 0 H THR A 32 1.886 10.566 8.148 1.00 53.22 H new ATOM 0 HA THR A 32 1.416 13.087 9.592 1.00 1.24 H new ATOM 0 HB THR A 32 0.967 13.975 7.264 1.00 21.51 H new ATOM 0 HG1 THR A 32 1.872 11.332 6.524 1.00 64.21 H new ATOM 0 HG21 THR A 32 3.314 13.960 6.499 1.00 3.34 H new ATOM 0 HG22 THR A 32 3.197 14.230 8.254 1.00 3.34 H new ATOM 0 HG23 THR A 32 3.670 12.632 7.629 1.00 3.34 H new ATOM 524 N GLY A 33 -0.805 11.073 8.274 1.00 22.25 N ATOM 525 CA GLY A 33 -2.235 10.786 8.196 1.00 52.53 C ATOM 526 C GLY A 33 -2.854 11.123 6.840 1.00 60.41 C ATOM 527 O GLY A 33 -4.078 11.169 6.707 1.00 24.22 O ATOM 0 H GLY A 33 -0.200 10.319 7.949 1.00 22.25 H new ATOM 0 HA2 GLY A 33 -2.397 9.729 8.407 1.00 52.53 H new ATOM 0 HA3 GLY A 33 -2.753 11.349 8.972 1.00 52.53 H new ATOM 531 N LYS A 34 -2.013 11.370 5.835 1.00 42.41 N ATOM 532 CA LYS A 34 -2.493 11.673 4.479 1.00 72.51 C ATOM 533 C LYS A 34 -2.731 10.387 3.669 1.00 34.25 C ATOM 534 O LYS A 34 -1.989 9.412 3.799 1.00 42.34 O ATOM 535 CB LYS A 34 -1.488 12.577 3.742 1.00 54.14 C ATOM 536 CG LYS A 34 -0.140 11.914 3.443 1.00 63.43 C ATOM 537 CD LYS A 34 0.794 12.848 2.674 1.00 3.43 C ATOM 538 CE LYS A 34 2.062 12.133 2.208 1.00 64.10 C ATOM 539 NZ LYS A 34 2.893 11.639 3.340 1.00 32.21 N ATOM 0 H LYS A 34 -0.997 11.367 5.930 1.00 42.41 H new ATOM 0 HA LYS A 34 -3.444 12.198 4.574 1.00 72.51 H new ATOM 0 HB2 LYS A 34 -1.934 12.905 2.803 1.00 54.14 H new ATOM 0 HB3 LYS A 34 -1.314 13.471 4.342 1.00 54.14 H new ATOM 0 HG2 LYS A 34 0.334 11.616 4.378 1.00 63.43 H new ATOM 0 HG3 LYS A 34 -0.303 11.005 2.864 1.00 63.43 H new ATOM 0 HD2 LYS A 34 0.269 13.255 1.810 1.00 3.43 H new ATOM 0 HD3 LYS A 34 1.066 13.692 3.308 1.00 3.43 H new ATOM 0 HE2 LYS A 34 1.787 11.292 1.571 1.00 64.10 H new ATOM 0 HE3 LYS A 34 2.655 12.814 1.598 1.00 64.10 H new ATOM 0 HZ1 LYS A 34 3.899 11.795 3.126 1.00 32.21 H new ATOM 0 HZ2 LYS A 34 2.640 12.154 4.207 1.00 32.21 H new ATOM 0 HZ3 LYS A 34 2.722 10.623 3.479 1.00 32.21 H new ATOM 553 N VAL A 35 -3.772 10.382 2.840 1.00 31.12 N ATOM 554 CA VAL A 35 -4.056 9.238 1.962 1.00 34.52 C ATOM 555 C VAL A 35 -3.443 9.458 0.569 1.00 65.41 C ATOM 556 O VAL A 35 -3.964 10.230 -0.242 1.00 41.25 O ATOM 557 CB VAL A 35 -5.580 8.986 1.827 1.00 1.25 C ATOM 558 CG1 VAL A 35 -5.858 7.785 0.920 1.00 31.13 C ATOM 559 CG2 VAL A 35 -6.217 8.788 3.203 1.00 44.41 C ATOM 0 H VAL A 35 -4.434 11.153 2.754 1.00 31.12 H new ATOM 0 HA VAL A 35 -3.603 8.359 2.420 1.00 34.52 H new ATOM 0 HB VAL A 35 -6.030 9.865 1.366 1.00 1.25 H new ATOM 0 HG11 VAL A 35 -6.934 7.629 0.842 1.00 31.13 H new ATOM 0 HG12 VAL A 35 -5.446 7.974 -0.071 1.00 31.13 H new ATOM 0 HG13 VAL A 35 -5.392 6.895 1.342 1.00 31.13 H new ATOM 0 HG21 VAL A 35 -7.287 8.613 3.087 1.00 44.41 H new ATOM 0 HG22 VAL A 35 -5.760 7.930 3.696 1.00 44.41 H new ATOM 0 HG23 VAL A 35 -6.059 9.680 3.809 1.00 44.41 H new ATOM 569 N GLU A 36 -2.331 8.787 0.299 1.00 15.41 N ATOM 570 CA GLU A 36 -1.608 8.955 -0.963 1.00 53.32 C ATOM 571 C GLU A 36 -1.760 7.721 -1.863 1.00 20.41 C ATOM 572 O GLU A 36 -1.643 6.586 -1.405 1.00 24.23 O ATOM 573 CB GLU A 36 -0.122 9.220 -0.689 1.00 73.41 C ATOM 574 CG GLU A 36 0.682 9.590 -1.933 1.00 71.22 C ATOM 575 CD GLU A 36 0.273 10.932 -2.521 1.00 12.22 C ATOM 576 OE1 GLU A 36 -0.768 11.002 -3.209 1.00 51.54 O ATOM 577 OE2 GLU A 36 0.985 11.930 -2.287 1.00 21.41 O ATOM 0 H GLU A 36 -1.905 8.117 0.939 1.00 15.41 H new ATOM 0 HA GLU A 36 -2.039 9.810 -1.484 1.00 53.32 H new ATOM 0 HB2 GLU A 36 -0.035 10.026 0.040 1.00 73.41 H new ATOM 0 HB3 GLU A 36 0.318 8.331 -0.236 1.00 73.41 H new ATOM 0 HG2 GLU A 36 1.742 9.617 -1.680 1.00 71.22 H new ATOM 0 HG3 GLU A 36 0.554 8.814 -2.687 1.00 71.22 H new ATOM 584 N ILE A 37 -2.010 7.948 -3.147 1.00 73.34 N ATOM 585 CA ILE A 37 -2.205 6.850 -4.098 1.00 24.25 C ATOM 586 C ILE A 37 -0.875 6.432 -4.746 1.00 31.13 C ATOM 587 O ILE A 37 -0.137 7.268 -5.270 1.00 22.34 O ATOM 588 CB ILE A 37 -3.219 7.240 -5.202 1.00 63.32 C ATOM 589 CG1 ILE A 37 -4.556 7.674 -4.572 1.00 53.52 C ATOM 590 CG2 ILE A 37 -3.437 6.079 -6.172 1.00 3.03 C ATOM 591 CD1 ILE A 37 -5.618 8.048 -5.586 1.00 14.10 C ATOM 0 H ILE A 37 -2.083 8.879 -3.557 1.00 73.34 H new ATOM 0 HA ILE A 37 -2.603 6.005 -3.536 1.00 24.25 H new ATOM 0 HB ILE A 37 -2.809 8.080 -5.763 1.00 63.32 H new ATOM 0 HG12 ILE A 37 -4.933 6.864 -3.948 1.00 53.52 H new ATOM 0 HG13 ILE A 37 -4.378 8.526 -3.916 1.00 53.52 H new ATOM 0 HG21 ILE A 37 -4.153 6.375 -6.939 1.00 3.03 H new ATOM 0 HG22 ILE A 37 -2.490 5.815 -6.642 1.00 3.03 H new ATOM 0 HG23 ILE A 37 -3.824 5.218 -5.628 1.00 3.03 H new ATOM 0 HD11 ILE A 37 -6.530 8.342 -5.066 1.00 14.10 H new ATOM 0 HD12 ILE A 37 -5.263 8.879 -6.195 1.00 14.10 H new ATOM 0 HD13 ILE A 37 -5.826 7.192 -6.227 1.00 14.10 H new ATOM 603 N ALA A 38 -0.583 5.134 -4.716 1.00 21.13 N ATOM 604 CA ALA A 38 0.664 4.594 -5.274 1.00 12.51 C ATOM 605 C ALA A 38 0.395 3.455 -6.269 1.00 35.32 C ATOM 606 O ALA A 38 -0.665 2.836 -6.247 1.00 32.22 O ATOM 607 CB ALA A 38 1.561 4.098 -4.146 1.00 45.15 C ATOM 0 H ALA A 38 -1.196 4.428 -4.309 1.00 21.13 H new ATOM 0 HA ALA A 38 1.164 5.397 -5.816 1.00 12.51 H new ATOM 0 HB1 ALA A 38 2.485 3.698 -4.565 1.00 45.15 H new ATOM 0 HB2 ALA A 38 1.794 4.926 -3.476 1.00 45.15 H new ATOM 0 HB3 ALA A 38 1.046 3.315 -3.589 1.00 45.15 H new ATOM 613 N GLU A 39 1.361 3.178 -7.142 1.00 53.34 N ATOM 614 CA GLU A 39 1.238 2.069 -8.095 1.00 24.30 C ATOM 615 C GLU A 39 2.161 0.907 -7.700 1.00 73.43 C ATOM 616 O GLU A 39 3.298 1.120 -7.269 1.00 1.20 O ATOM 617 CB GLU A 39 1.542 2.543 -9.523 1.00 42.45 C ATOM 618 CG GLU A 39 0.617 3.663 -9.989 1.00 31.44 C ATOM 619 CD GLU A 39 0.693 3.922 -11.486 1.00 22.11 C ATOM 620 OE1 GLU A 39 1.630 4.612 -11.938 1.00 21.20 O ATOM 621 OE2 GLU A 39 -0.205 3.454 -12.217 1.00 45.43 O ATOM 0 H GLU A 39 2.234 3.701 -7.212 1.00 53.34 H new ATOM 0 HA GLU A 39 0.209 1.710 -8.067 1.00 24.30 H new ATOM 0 HB2 GLU A 39 2.575 2.888 -9.573 1.00 42.45 H new ATOM 0 HB3 GLU A 39 1.454 1.699 -10.207 1.00 42.45 H new ATOM 0 HG2 GLU A 39 -0.410 3.412 -9.722 1.00 31.44 H new ATOM 0 HG3 GLU A 39 0.870 4.579 -9.455 1.00 31.44 H new ATOM 628 N ILE A 40 1.665 -0.320 -7.846 1.00 64.25 N ATOM 629 CA ILE A 40 2.373 -1.509 -7.357 1.00 45.54 C ATOM 630 C ILE A 40 3.263 -2.148 -8.435 1.00 2.43 C ATOM 631 O ILE A 40 2.781 -2.627 -9.459 1.00 21.04 O ATOM 632 CB ILE A 40 1.375 -2.571 -6.836 1.00 73.53 C ATOM 633 CG1 ILE A 40 0.450 -1.959 -5.770 1.00 34.25 C ATOM 634 CG2 ILE A 40 2.116 -3.785 -6.277 1.00 33.10 C ATOM 635 CD1 ILE A 40 -0.605 -2.911 -5.241 1.00 42.42 C ATOM 0 H ILE A 40 0.774 -0.521 -8.300 1.00 64.25 H new ATOM 0 HA ILE A 40 3.013 -1.169 -6.543 1.00 45.54 H new ATOM 0 HB ILE A 40 0.763 -2.907 -7.673 1.00 73.53 H new ATOM 0 HG12 ILE A 40 1.058 -1.608 -4.936 1.00 34.25 H new ATOM 0 HG13 ILE A 40 -0.045 -1.085 -6.193 1.00 34.25 H new ATOM 0 HG21 ILE A 40 1.394 -4.518 -5.917 1.00 33.10 H new ATOM 0 HG22 ILE A 40 2.726 -4.232 -7.062 1.00 33.10 H new ATOM 0 HG23 ILE A 40 2.757 -3.472 -5.453 1.00 33.10 H new ATOM 0 HD11 ILE A 40 -1.214 -2.401 -4.495 1.00 42.42 H new ATOM 0 HD12 ILE A 40 -1.240 -3.243 -6.062 1.00 42.42 H new ATOM 0 HD13 ILE A 40 -0.120 -3.774 -4.785 1.00 42.42 H new ATOM 647 N ARG A 41 4.568 -2.146 -8.180 1.00 71.25 N ATOM 648 CA ARG A 41 5.548 -2.777 -9.069 1.00 4.24 C ATOM 649 C ARG A 41 5.652 -4.294 -8.815 1.00 11.24 C ATOM 650 O ARG A 41 5.529 -5.101 -9.738 1.00 60.03 O ATOM 651 CB ARG A 41 6.915 -2.113 -8.860 1.00 34.21 C ATOM 652 CG ARG A 41 6.979 -0.666 -9.347 1.00 42.44 C ATOM 653 CD ARG A 41 8.059 0.137 -8.623 1.00 15.33 C ATOM 654 NE ARG A 41 9.299 -0.623 -8.438 1.00 63.32 N ATOM 655 CZ ARG A 41 10.496 -0.155 -8.667 1.00 41.43 C ATOM 656 NH1 ARG A 41 10.659 1.016 -9.197 1.00 14.42 N ATOM 657 NH2 ARG A 41 11.535 -0.870 -8.374 1.00 22.22 N ATOM 0 H ARG A 41 4.979 -1.709 -7.355 1.00 71.25 H new ATOM 0 HA ARG A 41 5.219 -2.640 -10.099 1.00 4.24 H new ATOM 0 HB2 ARG A 41 7.163 -2.141 -7.799 1.00 34.21 H new ATOM 0 HB3 ARG A 41 7.675 -2.696 -9.381 1.00 34.21 H new ATOM 0 HG2 ARG A 41 7.176 -0.653 -10.419 1.00 42.44 H new ATOM 0 HG3 ARG A 41 6.010 -0.190 -9.195 1.00 42.44 H new ATOM 0 HD2 ARG A 41 8.274 1.043 -9.190 1.00 15.33 H new ATOM 0 HD3 ARG A 41 7.682 0.452 -7.650 1.00 15.33 H new ATOM 0 HE ARG A 41 9.221 -1.585 -8.107 1.00 63.32 H new ATOM 0 HH11 ARG A 41 9.847 1.583 -9.440 1.00 14.42 H new ATOM 0 HH12 ARG A 41 11.599 1.371 -9.371 1.00 14.42 H new ATOM 0 HH21 ARG A 41 11.417 -1.797 -7.965 1.00 22.22 H new ATOM 0 HH22 ARG A 41 12.471 -0.506 -8.552 1.00 22.22 H new ATOM 671 N ASN A 42 5.887 -4.671 -7.556 1.00 54.14 N ATOM 672 CA ASN A 42 5.972 -6.087 -7.163 1.00 74.12 C ATOM 673 C ASN A 42 4.855 -6.456 -6.178 1.00 73.11 C ATOM 674 O ASN A 42 4.736 -5.857 -5.108 1.00 3.42 O ATOM 675 CB ASN A 42 7.341 -6.396 -6.535 1.00 5.22 C ATOM 676 CG ASN A 42 8.471 -6.353 -7.543 1.00 34.21 C ATOM 677 OD1 ASN A 42 8.293 -6.692 -8.708 1.00 62.22 O ATOM 678 ND2 ASN A 42 9.643 -5.932 -7.113 1.00 4.43 N ATOM 0 H ASN A 42 6.023 -4.016 -6.786 1.00 54.14 H new ATOM 0 HA ASN A 42 5.852 -6.686 -8.065 1.00 74.12 H new ATOM 0 HB2 ASN A 42 7.542 -5.678 -5.740 1.00 5.22 H new ATOM 0 HB3 ASN A 42 7.310 -7.383 -6.073 1.00 5.22 H new ATOM 0 HD21 ASN A 42 10.434 -5.881 -7.755 1.00 4.43 H new ATOM 0 HD22 ASN A 42 9.760 -5.657 -6.138 1.00 4.43 H new ATOM 685 N VAL A 43 4.051 -7.454 -6.539 1.00 21.04 N ATOM 686 CA VAL A 43 2.926 -7.899 -5.702 1.00 71.11 C ATOM 687 C VAL A 43 3.354 -8.968 -4.675 1.00 25.23 C ATOM 688 O VAL A 43 2.523 -9.714 -4.158 1.00 11.22 O ATOM 689 CB VAL A 43 1.782 -8.463 -6.582 1.00 1.23 C ATOM 690 CG1 VAL A 43 1.248 -7.389 -7.533 1.00 32.44 C ATOM 691 CG2 VAL A 43 2.252 -9.694 -7.363 1.00 54.04 C ATOM 0 H VAL A 43 4.154 -7.976 -7.409 1.00 21.04 H new ATOM 0 HA VAL A 43 2.574 -7.024 -5.156 1.00 71.11 H new ATOM 0 HB VAL A 43 0.969 -8.769 -5.924 1.00 1.23 H new ATOM 0 HG11 VAL A 43 0.446 -7.808 -8.141 1.00 32.44 H new ATOM 0 HG12 VAL A 43 0.864 -6.549 -6.954 1.00 32.44 H new ATOM 0 HG13 VAL A 43 2.053 -7.045 -8.182 1.00 32.44 H new ATOM 0 HG21 VAL A 43 1.432 -10.072 -7.974 1.00 54.04 H new ATOM 0 HG22 VAL A 43 3.087 -9.419 -8.007 1.00 54.04 H new ATOM 0 HG23 VAL A 43 2.572 -10.468 -6.665 1.00 54.04 H new ATOM 933 N ILE A 58 -2.850 -10.307 -4.971 1.00 62.12 N ATOM 934 CA ILE A 58 -2.562 -9.787 -3.633 1.00 74.41 C ATOM 935 C ILE A 58 -3.631 -10.231 -2.619 1.00 52.23 C ATOM 936 O ILE A 58 -4.798 -10.405 -2.969 1.00 15.33 O ATOM 937 CB ILE A 58 -2.489 -8.241 -3.663 1.00 13.04 C ATOM 938 CG1 ILE A 58 -1.440 -7.781 -4.688 1.00 45.35 C ATOM 939 CG2 ILE A 58 -2.172 -7.682 -2.277 1.00 12.21 C ATOM 940 CD1 ILE A 58 -1.389 -6.282 -4.886 1.00 62.14 C ATOM 0 HA ILE A 58 -1.599 -10.192 -3.320 1.00 74.41 H new ATOM 0 HB ILE A 58 -3.463 -7.855 -3.963 1.00 13.04 H new ATOM 0 HG12 ILE A 58 -0.458 -8.129 -4.368 1.00 45.35 H new ATOM 0 HG13 ILE A 58 -1.650 -8.257 -5.646 1.00 45.35 H new ATOM 0 HG21 ILE A 58 -2.126 -6.594 -2.325 1.00 12.21 H new ATOM 0 HG22 ILE A 58 -2.952 -7.982 -1.577 1.00 12.21 H new ATOM 0 HG23 ILE A 58 -1.212 -8.071 -1.939 1.00 12.21 H new ATOM 0 HD11 ILE A 58 -0.625 -6.038 -5.624 1.00 62.14 H new ATOM 0 HD12 ILE A 58 -2.358 -5.928 -5.237 1.00 62.14 H new ATOM 0 HD13 ILE A 58 -1.147 -5.798 -3.940 1.00 62.14 H new ATOM 952 N THR A 59 -3.228 -10.406 -1.363 1.00 34.41 N ATOM 953 CA THR A 59 -4.146 -10.872 -0.313 1.00 22.25 C ATOM 954 C THR A 59 -4.045 -10.016 0.959 1.00 54.22 C ATOM 955 O THR A 59 -3.108 -9.232 1.123 1.00 54.12 O ATOM 956 CB THR A 59 -3.879 -12.353 0.049 1.00 60.23 C ATOM 957 OG1 THR A 59 -4.786 -12.790 1.076 1.00 1.41 O ATOM 958 CG2 THR A 59 -2.440 -12.561 0.513 1.00 72.45 C ATOM 0 H THR A 59 -2.275 -10.234 -1.042 1.00 34.41 H new ATOM 0 HA THR A 59 -5.153 -10.775 -0.719 1.00 22.25 H new ATOM 0 HB THR A 59 -4.039 -12.946 -0.851 1.00 60.23 H new ATOM 0 HG1 THR A 59 -4.606 -13.729 1.293 1.00 1.41 H new ATOM 0 HG21 THR A 59 -2.285 -13.611 0.760 1.00 72.45 H new ATOM 0 HG22 THR A 59 -1.755 -12.271 -0.284 1.00 72.45 H new ATOM 0 HG23 THR A 59 -2.250 -11.950 1.395 1.00 72.45 H new ATOM 966 N ARG A 60 -5.016 -10.180 1.859 1.00 64.33 N ATOM 967 CA ARG A 60 -5.055 -9.420 3.115 1.00 13.12 C ATOM 968 C ARG A 60 -3.852 -9.757 4.012 1.00 43.11 C ATOM 969 O ARG A 60 -3.588 -10.927 4.306 1.00 11.53 O ATOM 970 CB ARG A 60 -6.365 -9.711 3.866 1.00 11.11 C ATOM 971 CG ARG A 60 -6.499 -8.966 5.197 1.00 42.21 C ATOM 972 CD ARG A 60 -7.741 -9.398 5.973 1.00 65.21 C ATOM 973 NE ARG A 60 -7.734 -10.834 6.255 1.00 62.01 N ATOM 974 CZ ARG A 60 -7.863 -11.356 7.446 1.00 71.31 C ATOM 975 NH1 ARG A 60 -8.048 -10.605 8.484 1.00 31.41 N ATOM 976 NH2 ARG A 60 -7.813 -12.640 7.595 1.00 31.14 N ATOM 0 H ARG A 60 -5.790 -10.834 1.743 1.00 64.33 H new ATOM 0 HA ARG A 60 -5.006 -8.360 2.867 1.00 13.12 H new ATOM 0 HB2 ARG A 60 -7.206 -9.444 3.226 1.00 11.11 H new ATOM 0 HB3 ARG A 60 -6.434 -10.783 4.053 1.00 11.11 H new ATOM 0 HG2 ARG A 60 -5.612 -9.146 5.804 1.00 42.21 H new ATOM 0 HG3 ARG A 60 -6.544 -7.893 5.009 1.00 42.21 H new ATOM 0 HD2 ARG A 60 -7.795 -8.844 6.910 1.00 65.21 H new ATOM 0 HD3 ARG A 60 -8.633 -9.144 5.401 1.00 65.21 H new ATOM 0 HE ARG A 60 -7.621 -11.472 5.467 1.00 62.01 H new ATOM 0 HH11 ARG A 60 -8.095 -9.592 8.378 1.00 31.41 H new ATOM 0 HH12 ARG A 60 -8.147 -11.027 9.407 1.00 31.41 H new ATOM 0 HH21 ARG A 60 -7.673 -13.242 6.784 1.00 31.14 H new ATOM 0 HH22 ARG A 60 -7.913 -13.050 8.524 1.00 31.14 H new ATOM 990 N GLY A 61 -3.128 -8.726 4.442 1.00 1.44 N ATOM 991 CA GLY A 61 -1.960 -8.925 5.295 1.00 44.13 C ATOM 992 C GLY A 61 -0.654 -9.052 4.516 1.00 72.52 C ATOM 993 O GLY A 61 0.397 -9.333 5.097 1.00 34.31 O ATOM 0 H GLY A 61 -3.328 -7.752 4.216 1.00 1.44 H new ATOM 0 HA2 GLY A 61 -1.880 -8.089 5.990 1.00 44.13 H new ATOM 0 HA3 GLY A 61 -2.106 -9.824 5.894 1.00 44.13 H new ATOM 997 N ALA A 62 -0.716 -8.862 3.202 1.00 61.44 N ATOM 998 CA ALA A 62 0.480 -8.930 2.354 1.00 41.33 C ATOM 999 C ALA A 62 1.120 -7.545 2.177 1.00 71.43 C ATOM 1000 O ALA A 62 0.445 -6.518 2.264 1.00 1.24 O ATOM 1001 CB ALA A 62 0.128 -9.526 0.994 1.00 55.00 C ATOM 0 H ALA A 62 -1.579 -8.660 2.697 1.00 61.44 H new ATOM 0 HA ALA A 62 1.207 -9.574 2.849 1.00 41.33 H new ATOM 0 HB1 ALA A 62 1.023 -9.571 0.374 1.00 55.00 H new ATOM 0 HB2 ALA A 62 -0.271 -10.531 1.130 1.00 55.00 H new ATOM 0 HB3 ALA A 62 -0.620 -8.902 0.506 1.00 55.00 H new ATOM 1007 N VAL A 63 2.427 -7.524 1.933 1.00 0.40 N ATOM 1008 CA VAL A 63 3.157 -6.272 1.697 1.00 73.41 C ATOM 1009 C VAL A 63 3.658 -6.195 0.249 1.00 54.54 C ATOM 1010 O VAL A 63 4.300 -7.120 -0.242 1.00 75.33 O ATOM 1011 CB VAL A 63 4.359 -6.124 2.660 1.00 72.30 C ATOM 1012 CG1 VAL A 63 5.098 -4.811 2.399 1.00 31.31 C ATOM 1013 CG2 VAL A 63 3.900 -6.214 4.116 1.00 44.40 C ATOM 0 H VAL A 63 3.009 -8.361 1.892 1.00 0.40 H new ATOM 0 HA VAL A 63 2.458 -5.457 1.882 1.00 73.41 H new ATOM 0 HB VAL A 63 5.051 -6.945 2.475 1.00 72.30 H new ATOM 0 HG11 VAL A 63 5.940 -4.725 3.086 1.00 31.31 H new ATOM 0 HG12 VAL A 63 5.464 -4.797 1.372 1.00 31.31 H new ATOM 0 HG13 VAL A 63 4.417 -3.974 2.553 1.00 31.31 H new ATOM 0 HG21 VAL A 63 4.761 -6.107 4.776 1.00 44.40 H new ATOM 0 HG22 VAL A 63 3.184 -5.418 4.322 1.00 44.40 H new ATOM 0 HG23 VAL A 63 3.427 -7.181 4.289 1.00 44.40 H new ATOM 1023 N VAL A 64 3.368 -5.087 -0.427 1.00 60.43 N ATOM 1024 CA VAL A 64 3.730 -4.924 -1.843 1.00 73.43 C ATOM 1025 C VAL A 64 4.756 -3.798 -2.070 1.00 61.42 C ATOM 1026 O VAL A 64 4.854 -2.852 -1.282 1.00 64.13 O ATOM 1027 CB VAL A 64 2.471 -4.644 -2.703 1.00 20.52 C ATOM 1028 CG1 VAL A 64 1.503 -5.825 -2.641 1.00 53.35 C ATOM 1029 CG2 VAL A 64 1.782 -3.352 -2.255 1.00 4.12 C ATOM 0 H VAL A 64 2.884 -4.286 -0.023 1.00 60.43 H new ATOM 0 HA VAL A 64 4.190 -5.864 -2.149 1.00 73.43 H new ATOM 0 HB VAL A 64 2.787 -4.516 -3.738 1.00 20.52 H new ATOM 0 HG11 VAL A 64 0.626 -5.609 -3.251 1.00 53.35 H new ATOM 0 HG12 VAL A 64 1.997 -6.720 -3.019 1.00 53.35 H new ATOM 0 HG13 VAL A 64 1.195 -5.989 -1.608 1.00 53.35 H new ATOM 0 HG21 VAL A 64 0.901 -3.176 -2.873 1.00 4.12 H new ATOM 0 HG22 VAL A 64 1.481 -3.443 -1.211 1.00 4.12 H new ATOM 0 HG23 VAL A 64 2.473 -2.516 -2.361 1.00 4.12 H new ATOM 1039 N GLU A 65 5.520 -3.916 -3.159 1.00 62.10 N ATOM 1040 CA GLU A 65 6.491 -2.886 -3.557 1.00 15.21 C ATOM 1041 C GLU A 65 5.834 -1.842 -4.472 1.00 1.20 C ATOM 1042 O GLU A 65 5.505 -2.133 -5.624 1.00 32.25 O ATOM 1043 CB GLU A 65 7.683 -3.523 -4.292 1.00 74.55 C ATOM 1044 CG GLU A 65 8.751 -2.519 -4.734 1.00 25.35 C ATOM 1045 CD GLU A 65 9.788 -3.119 -5.678 1.00 40.20 C ATOM 1046 OE1 GLU A 65 10.761 -3.727 -5.191 1.00 32.14 O ATOM 1047 OE2 GLU A 65 9.634 -2.980 -6.913 1.00 33.50 O ATOM 0 H GLU A 65 5.486 -4.719 -3.787 1.00 62.10 H new ATOM 0 HA GLU A 65 6.845 -2.395 -2.650 1.00 15.21 H new ATOM 0 HB2 GLU A 65 8.144 -4.265 -3.640 1.00 74.55 H new ATOM 0 HB3 GLU A 65 7.314 -4.055 -5.169 1.00 74.55 H new ATOM 0 HG2 GLU A 65 8.266 -1.676 -5.226 1.00 25.35 H new ATOM 0 HG3 GLU A 65 9.257 -2.125 -3.852 1.00 25.35 H new ATOM 1054 N THR A 66 5.638 -0.632 -3.959 1.00 22.22 N ATOM 1055 CA THR A 66 5.048 0.462 -4.742 1.00 70.23 C ATOM 1056 C THR A 66 6.079 1.554 -5.038 1.00 61.45 C ATOM 1057 O THR A 66 7.165 1.578 -4.451 1.00 1.23 O ATOM 1058 CB THR A 66 3.856 1.114 -4.004 1.00 35.21 C ATOM 1059 OG1 THR A 66 4.318 1.781 -2.819 1.00 75.04 O ATOM 1060 CG2 THR A 66 2.808 0.073 -3.631 1.00 63.04 C ATOM 0 H THR A 66 5.878 -0.378 -3.001 1.00 22.22 H new ATOM 0 HA THR A 66 4.701 0.017 -5.674 1.00 70.23 H new ATOM 0 HB THR A 66 3.397 1.840 -4.676 1.00 35.21 H new ATOM 0 HG1 THR A 66 4.947 1.201 -2.341 1.00 75.04 H new ATOM 0 HG21 THR A 66 1.981 0.559 -3.113 1.00 63.04 H new ATOM 0 HG22 THR A 66 2.437 -0.410 -4.535 1.00 63.04 H new ATOM 0 HG23 THR A 66 3.256 -0.676 -2.977 1.00 63.04 H new ATOM 1068 N ASN A 67 5.726 2.473 -5.936 1.00 33.33 N ATOM 1069 CA ASN A 67 6.609 3.590 -6.297 1.00 5.51 C ATOM 1070 C ASN A 67 6.945 4.482 -5.082 1.00 10.25 C ATOM 1071 O ASN A 67 7.919 5.234 -5.106 1.00 1.23 O ATOM 1072 CB ASN A 67 5.977 4.429 -7.417 1.00 61.14 C ATOM 1073 CG ASN A 67 4.607 4.973 -7.052 1.00 32.53 C ATOM 1074 OD1 ASN A 67 3.872 4.372 -6.277 1.00 73.44 O ATOM 1075 ND2 ASN A 67 4.249 6.108 -7.615 1.00 74.25 N ATOM 0 H ASN A 67 4.833 2.469 -6.430 1.00 33.33 H new ATOM 0 HA ASN A 67 7.546 3.162 -6.654 1.00 5.51 H new ATOM 0 HB2 ASN A 67 6.639 5.261 -7.658 1.00 61.14 H new ATOM 0 HB3 ASN A 67 5.891 3.819 -8.316 1.00 61.14 H new ATOM 0 HD21 ASN A 67 3.335 6.513 -7.410 1.00 74.25 H new ATOM 0 HD22 ASN A 67 4.885 6.582 -8.256 1.00 74.25 H new ATOM 1082 N LEU A 68 6.133 4.397 -4.027 1.00 34.54 N ATOM 1083 CA LEU A 68 6.379 5.155 -2.792 1.00 31.33 C ATOM 1084 C LEU A 68 7.180 4.334 -1.766 1.00 44.04 C ATOM 1085 O LEU A 68 7.946 4.890 -0.973 1.00 25.42 O ATOM 1086 CB LEU A 68 5.051 5.606 -2.167 1.00 0.53 C ATOM 1087 CG LEU A 68 4.175 6.508 -3.050 1.00 71.43 C ATOM 1088 CD1 LEU A 68 2.897 6.898 -2.313 1.00 41.03 C ATOM 1089 CD2 LEU A 68 4.945 7.753 -3.492 1.00 73.32 C ATOM 0 H LEU A 68 5.298 3.812 -4.000 1.00 34.54 H new ATOM 0 HA LEU A 68 6.971 6.029 -3.062 1.00 31.33 H new ATOM 0 HB2 LEU A 68 4.476 4.719 -1.901 1.00 0.53 H new ATOM 0 HB3 LEU A 68 5.268 6.136 -1.239 1.00 0.53 H new ATOM 0 HG LEU A 68 3.900 5.947 -3.943 1.00 71.43 H new ATOM 0 HD11 LEU A 68 2.288 7.537 -2.953 1.00 41.03 H new ATOM 0 HD12 LEU A 68 2.335 5.999 -2.058 1.00 41.03 H new ATOM 0 HD13 LEU A 68 3.153 7.437 -1.401 1.00 41.03 H new ATOM 0 HD21 LEU A 68 4.303 8.375 -4.116 1.00 73.32 H new ATOM 0 HD22 LEU A 68 5.257 8.319 -2.614 1.00 73.32 H new ATOM 0 HD23 LEU A 68 5.825 7.454 -4.062 1.00 73.32 H new ATOM 1101 N GLY A 69 7.008 3.013 -1.781 1.00 15.02 N ATOM 1102 CA GLY A 69 7.674 2.155 -0.801 1.00 14.42 C ATOM 1103 C GLY A 69 6.914 0.862 -0.523 1.00 21.31 C ATOM 1104 O GLY A 69 6.225 0.338 -1.396 1.00 70.31 O ATOM 0 H GLY A 69 6.421 2.518 -2.452 1.00 15.02 H new ATOM 0 HA2 GLY A 69 8.674 1.912 -1.160 1.00 14.42 H new ATOM 0 HA3 GLY A 69 7.796 2.706 0.132 1.00 14.42 H new ATOM 1108 N ASN A 70 7.037 0.341 0.696 1.00 13.31 N ATOM 1109 CA ASN A 70 6.375 -0.915 1.068 1.00 64.32 C ATOM 1110 C ASN A 70 4.991 -0.645 1.665 1.00 52.42 C ATOM 1111 O ASN A 70 4.865 0.028 2.684 1.00 2.10 O ATOM 1112 CB ASN A 70 7.230 -1.692 2.073 1.00 45.40 C ATOM 1113 CG ASN A 70 8.620 -2.011 1.551 1.00 64.14 C ATOM 1114 OD1 ASN A 70 9.572 -2.092 2.317 1.00 32.23 O ATOM 1115 ND2 ASN A 70 8.751 -2.207 0.253 1.00 11.45 N ATOM 0 H ASN A 70 7.586 0.765 1.443 1.00 13.31 H new ATOM 0 HA ASN A 70 6.255 -1.513 0.165 1.00 64.32 H new ATOM 0 HB2 ASN A 70 7.318 -1.112 2.992 1.00 45.40 H new ATOM 0 HB3 ASN A 70 6.723 -2.622 2.330 1.00 45.40 H new ATOM 0 HD21 ASN A 70 9.665 -2.433 -0.139 1.00 11.45 H new ATOM 0 HD22 ASN A 70 7.938 -2.132 -0.359 1.00 11.45 H new ATOM 1122 N VAL A 71 3.952 -1.170 1.030 1.00 4.03 N ATOM 1123 CA VAL A 71 2.583 -0.952 1.497 1.00 22.43 C ATOM 1124 C VAL A 71 1.971 -2.236 2.072 1.00 31.45 C ATOM 1125 O VAL A 71 1.933 -3.273 1.408 1.00 63.34 O ATOM 1126 CB VAL A 71 1.687 -0.412 0.360 1.00 45.14 C ATOM 1127 CG1 VAL A 71 0.264 -0.172 0.851 1.00 33.34 C ATOM 1128 CG2 VAL A 71 2.278 0.870 -0.226 1.00 64.14 C ATOM 0 H VAL A 71 4.027 -1.748 0.193 1.00 4.03 H new ATOM 0 HA VAL A 71 2.633 -0.208 2.292 1.00 22.43 H new ATOM 0 HB VAL A 71 1.648 -1.166 -0.426 1.00 45.14 H new ATOM 0 HG11 VAL A 71 -0.345 0.208 0.031 1.00 33.34 H new ATOM 0 HG12 VAL A 71 -0.159 -1.109 1.213 1.00 33.34 H new ATOM 0 HG13 VAL A 71 0.277 0.557 1.661 1.00 33.34 H new ATOM 0 HG21 VAL A 71 1.633 1.236 -1.025 1.00 64.14 H new ATOM 0 HG22 VAL A 71 2.352 1.627 0.555 1.00 64.14 H new ATOM 0 HG23 VAL A 71 3.271 0.663 -0.626 1.00 64.14 H new ATOM 1138 N ARG A 72 1.499 -2.158 3.314 1.00 62.41 N ATOM 1139 CA ARG A 72 0.864 -3.298 3.979 1.00 12.52 C ATOM 1140 C ARG A 72 -0.656 -3.281 3.749 1.00 25.45 C ATOM 1141 O ARG A 72 -1.352 -2.374 4.210 1.00 61.01 O ATOM 1142 CB ARG A 72 1.177 -3.271 5.485 1.00 24.05 C ATOM 1143 CG ARG A 72 0.753 -4.536 6.229 1.00 23.20 C ATOM 1144 CD ARG A 72 1.171 -4.505 7.699 1.00 20.41 C ATOM 1145 NE ARG A 72 2.629 -4.455 7.866 1.00 65.51 N ATOM 1146 CZ ARG A 72 3.265 -4.895 8.921 1.00 14.25 C ATOM 1147 NH1 ARG A 72 2.625 -5.439 9.902 1.00 52.34 N ATOM 1148 NH2 ARG A 72 4.552 -4.804 8.994 1.00 12.51 N ATOM 0 H ARG A 72 1.544 -1.314 3.884 1.00 62.41 H new ATOM 0 HA ARG A 72 1.265 -4.217 3.552 1.00 12.52 H new ATOM 0 HB2 ARG A 72 2.248 -3.124 5.621 1.00 24.05 H new ATOM 0 HB3 ARG A 72 0.678 -2.413 5.934 1.00 24.05 H new ATOM 0 HG2 ARG A 72 -0.329 -4.650 6.162 1.00 23.20 H new ATOM 0 HG3 ARG A 72 1.196 -5.407 5.745 1.00 23.20 H new ATOM 0 HD2 ARG A 72 0.723 -3.637 8.183 1.00 20.41 H new ATOM 0 HD3 ARG A 72 0.780 -5.389 8.204 1.00 20.41 H new ATOM 0 HE ARG A 72 3.182 -4.051 7.110 1.00 65.51 H new ATOM 0 HH11 ARG A 72 1.610 -5.530 9.861 1.00 52.34 H new ATOM 0 HH12 ARG A 72 3.135 -5.777 10.718 1.00 52.34 H new ATOM 0 HH21 ARG A 72 5.078 -4.387 8.226 1.00 12.51 H new ATOM 0 HH22 ARG A 72 5.042 -5.149 9.820 1.00 12.51 H new ATOM 1162 N VAL A 73 -1.161 -4.289 3.040 1.00 74.23 N ATOM 1163 CA VAL A 73 -2.577 -4.352 2.655 1.00 11.44 C ATOM 1164 C VAL A 73 -3.491 -4.663 3.854 1.00 15.21 C ATOM 1165 O VAL A 73 -3.343 -5.695 4.518 1.00 45.24 O ATOM 1166 CB VAL A 73 -2.805 -5.408 1.544 1.00 0.21 C ATOM 1167 CG1 VAL A 73 -4.277 -5.471 1.136 1.00 45.31 C ATOM 1168 CG2 VAL A 73 -1.919 -5.109 0.333 1.00 73.54 C ATOM 0 H VAL A 73 -0.607 -5.082 2.716 1.00 74.23 H new ATOM 0 HA VAL A 73 -2.839 -3.365 2.274 1.00 11.44 H new ATOM 0 HB VAL A 73 -2.529 -6.384 1.943 1.00 0.21 H new ATOM 0 HG11 VAL A 73 -4.406 -6.220 0.355 1.00 45.31 H new ATOM 0 HG12 VAL A 73 -4.883 -5.740 2.001 1.00 45.31 H new ATOM 0 HG13 VAL A 73 -4.592 -4.498 0.760 1.00 45.31 H new ATOM 0 HG21 VAL A 73 -2.091 -5.860 -0.438 1.00 73.54 H new ATOM 0 HG22 VAL A 73 -2.162 -4.122 -0.061 1.00 73.54 H new ATOM 0 HG23 VAL A 73 -0.872 -5.132 0.634 1.00 73.54 H new ATOM 1178 N THR A 74 -4.440 -3.765 4.118 1.00 23.13 N ATOM 1179 CA THR A 74 -5.369 -3.908 5.250 1.00 61.42 C ATOM 1180 C THR A 74 -6.758 -4.372 4.795 1.00 33.42 C ATOM 1181 O THR A 74 -7.375 -5.236 5.424 1.00 1.03 O ATOM 1182 CB THR A 74 -5.533 -2.572 6.015 1.00 54.41 C ATOM 1183 OG1 THR A 74 -6.058 -1.564 5.134 1.00 54.11 O ATOM 1184 CG2 THR A 74 -4.201 -2.102 6.591 1.00 34.33 C ATOM 0 H THR A 74 -4.590 -2.923 3.562 1.00 23.13 H new ATOM 0 HA THR A 74 -4.933 -4.662 5.906 1.00 61.42 H new ATOM 0 HB THR A 74 -6.227 -2.737 6.839 1.00 54.41 H new ATOM 0 HG1 THR A 74 -6.161 -0.722 5.625 1.00 54.11 H new ATOM 0 HG21 THR A 74 -4.346 -1.162 7.123 1.00 34.33 H new ATOM 0 HG22 THR A 74 -3.817 -2.854 7.281 1.00 34.33 H new ATOM 0 HG23 THR A 74 -3.486 -1.954 5.781 1.00 34.33 H new ATOM 1192 N SER A 75 -7.253 -3.784 3.710 1.00 51.13 N ATOM 1193 CA SER A 75 -8.604 -4.090 3.209 1.00 63.01 C ATOM 1194 C SER A 75 -8.584 -5.192 2.136 1.00 24.13 C ATOM 1195 O SER A 75 -7.536 -5.760 1.827 1.00 45.41 O ATOM 1196 CB SER A 75 -9.260 -2.821 2.641 1.00 62.23 C ATOM 1197 OG SER A 75 -10.599 -3.068 2.232 1.00 45.23 O ATOM 0 H SER A 75 -6.746 -3.093 3.157 1.00 51.13 H new ATOM 0 HA SER A 75 -9.188 -4.458 4.053 1.00 63.01 H new ATOM 0 HB2 SER A 75 -9.248 -2.034 3.395 1.00 62.23 H new ATOM 0 HB3 SER A 75 -8.680 -2.458 1.793 1.00 62.23 H new ATOM 0 HG SER A 75 -10.990 -2.243 1.877 1.00 45.23 H new ATOM 1284 N VAL A 82 -10.479 -0.915 -6.058 1.00 34.32 N ATOM 1285 CA VAL A 82 -9.089 -0.587 -5.717 1.00 73.45 C ATOM 1286 C VAL A 82 -8.665 -1.262 -4.394 1.00 15.15 C ATOM 1287 O VAL A 82 -9.506 -1.755 -3.639 1.00 11.22 O ATOM 1288 CB VAL A 82 -8.904 0.953 -5.601 1.00 53.54 C ATOM 1289 CG1 VAL A 82 -9.641 1.504 -4.380 1.00 41.44 C ATOM 1290 CG2 VAL A 82 -7.424 1.342 -5.574 1.00 10.33 C ATOM 0 HA VAL A 82 -8.455 -0.965 -6.519 1.00 73.45 H new ATOM 0 HB VAL A 82 -9.343 1.404 -6.491 1.00 53.54 H new ATOM 0 HG11 VAL A 82 -9.495 2.583 -4.323 1.00 41.44 H new ATOM 0 HG12 VAL A 82 -10.705 1.286 -4.469 1.00 41.44 H new ATOM 0 HG13 VAL A 82 -9.249 1.037 -3.477 1.00 41.44 H new ATOM 0 HG21 VAL A 82 -7.334 2.425 -5.492 1.00 10.33 H new ATOM 0 HG22 VAL A 82 -6.940 0.872 -4.718 1.00 10.33 H new ATOM 0 HG23 VAL A 82 -6.943 1.006 -6.493 1.00 10.33 H new ATOM 1300 N ILE A 83 -7.360 -1.287 -4.126 1.00 32.14 N ATOM 1301 CA ILE A 83 -6.819 -1.864 -2.888 1.00 50.23 C ATOM 1302 C ILE A 83 -6.445 -0.762 -1.875 1.00 22.22 C ATOM 1303 O ILE A 83 -6.055 0.342 -2.258 1.00 61.33 O ATOM 1304 CB ILE A 83 -5.565 -2.727 -3.190 1.00 31.31 C ATOM 1305 CG1 ILE A 83 -5.855 -3.709 -4.341 1.00 55.55 C ATOM 1306 CG2 ILE A 83 -5.114 -3.483 -1.938 1.00 4.41 C ATOM 1307 CD1 ILE A 83 -4.662 -4.548 -4.754 1.00 21.32 C ATOM 0 H ILE A 83 -6.649 -0.912 -4.754 1.00 32.14 H new ATOM 0 HA ILE A 83 -7.597 -2.492 -2.454 1.00 50.23 H new ATOM 0 HB ILE A 83 -4.756 -2.064 -3.496 1.00 31.31 H new ATOM 0 HG12 ILE A 83 -6.666 -4.373 -4.042 1.00 55.55 H new ATOM 0 HG13 ILE A 83 -6.206 -3.145 -5.205 1.00 55.55 H new ATOM 0 HG21 ILE A 83 -4.234 -4.082 -2.172 1.00 4.41 H new ATOM 0 HG22 ILE A 83 -4.869 -2.770 -1.151 1.00 4.41 H new ATOM 0 HG23 ILE A 83 -5.918 -4.137 -1.598 1.00 4.41 H new ATOM 0 HD11 ILE A 83 -4.949 -5.213 -5.569 1.00 21.32 H new ATOM 0 HD12 ILE A 83 -3.855 -3.895 -5.086 1.00 21.32 H new ATOM 0 HD13 ILE A 83 -4.323 -5.141 -3.905 1.00 21.32 H new ATOM 1319 N ASN A 84 -6.573 -1.063 -0.581 1.00 73.14 N ATOM 1320 CA ASN A 84 -6.203 -0.116 0.487 1.00 3.24 C ATOM 1321 C ASN A 84 -5.090 -0.687 1.387 1.00 20.43 C ATOM 1322 O ASN A 84 -5.150 -1.848 1.803 1.00 21.34 O ATOM 1323 CB ASN A 84 -7.432 0.237 1.340 1.00 42.34 C ATOM 1324 CG ASN A 84 -8.525 0.944 0.550 1.00 3.54 C ATOM 1325 OD1 ASN A 84 -9.708 0.767 0.818 1.00 13.54 O ATOM 1326 ND2 ASN A 84 -8.144 1.764 -0.412 1.00 0.14 N ATOM 0 H ASN A 84 -6.930 -1.956 -0.241 1.00 73.14 H new ATOM 0 HA ASN A 84 -5.824 0.787 0.009 1.00 3.24 H new ATOM 0 HB2 ASN A 84 -7.839 -0.676 1.775 1.00 42.34 H new ATOM 0 HB3 ASN A 84 -7.121 0.874 2.168 1.00 42.34 H new ATOM 0 HD21 ASN A 84 -8.842 2.271 -0.956 1.00 0.14 H new ATOM 0 HD22 ASN A 84 -7.152 1.890 -0.611 1.00 0.14 H new ATOM 1333 N GLY A 85 -4.083 0.136 1.691 1.00 54.15 N ATOM 1334 CA GLY A 85 -2.973 -0.310 2.537 1.00 32.05 C ATOM 1335 C GLY A 85 -2.264 0.834 3.261 1.00 24.03 C ATOM 1336 O GLY A 85 -2.612 1.997 3.080 1.00 14.10 O ATOM 0 H GLY A 85 -4.013 1.101 1.369 1.00 54.15 H new ATOM 0 HA2 GLY A 85 -3.350 -1.019 3.274 1.00 32.05 H new ATOM 0 HA3 GLY A 85 -2.249 -0.845 1.922 1.00 32.05 H new ATOM 1340 N VAL A 86 -1.260 0.501 4.081 1.00 71.11 N ATOM 1341 CA VAL A 86 -0.507 1.511 4.853 1.00 2.22 C ATOM 1342 C VAL A 86 0.939 1.670 4.339 1.00 53.20 C ATOM 1343 O VAL A 86 1.596 0.687 3.992 1.00 14.11 O ATOM 1344 CB VAL A 86 -0.454 1.148 6.359 1.00 70.41 C ATOM 1345 CG1 VAL A 86 0.030 2.335 7.192 1.00 22.11 C ATOM 1346 CG2 VAL A 86 -1.812 0.656 6.851 1.00 44.13 C ATOM 0 H VAL A 86 -0.946 -0.458 4.231 1.00 71.11 H new ATOM 0 HA VAL A 86 -1.040 2.452 4.719 1.00 2.22 H new ATOM 0 HB VAL A 86 0.263 0.336 6.482 1.00 70.41 H new ATOM 0 HG11 VAL A 86 0.058 2.053 8.245 1.00 22.11 H new ATOM 0 HG12 VAL A 86 1.029 2.624 6.867 1.00 22.11 H new ATOM 0 HG13 VAL A 86 -0.652 3.175 7.059 1.00 22.11 H new ATOM 0 HG21 VAL A 86 -1.747 0.408 7.910 1.00 44.13 H new ATOM 0 HG22 VAL A 86 -2.557 1.439 6.706 1.00 44.13 H new ATOM 0 HG23 VAL A 86 -2.104 -0.231 6.288 1.00 44.13 H new ATOM 1356 N LEU A 87 1.435 2.913 4.320 1.00 54.05 N ATOM 1357 CA LEU A 87 2.786 3.221 3.819 1.00 21.51 C ATOM 1358 C LEU A 87 3.868 2.978 4.888 1.00 40.42 C ATOM 1359 O LEU A 87 3.946 3.700 5.881 1.00 42.55 O ATOM 1360 CB LEU A 87 2.848 4.684 3.345 1.00 31.10 C ATOM 1361 CG LEU A 87 4.198 5.135 2.755 1.00 63.33 C ATOM 1362 CD1 LEU A 87 4.553 4.319 1.513 1.00 14.20 C ATOM 1363 CD2 LEU A 87 4.172 6.628 2.436 1.00 34.51 C ATOM 0 H LEU A 87 0.919 3.729 4.648 1.00 54.05 H new ATOM 0 HA LEU A 87 2.986 2.550 2.984 1.00 21.51 H new ATOM 0 HB2 LEU A 87 2.074 4.837 2.593 1.00 31.10 H new ATOM 0 HB3 LEU A 87 2.606 5.331 4.188 1.00 31.10 H new ATOM 0 HG LEU A 87 4.971 4.958 3.503 1.00 63.33 H new ATOM 0 HD11 LEU A 87 5.510 4.658 1.117 1.00 14.20 H new ATOM 0 HD12 LEU A 87 4.623 3.264 1.778 1.00 14.20 H new ATOM 0 HD13 LEU A 87 3.779 4.452 0.757 1.00 14.20 H new ATOM 0 HD21 LEU A 87 5.134 6.928 2.020 1.00 34.51 H new ATOM 0 HD22 LEU A 87 3.384 6.831 1.711 1.00 34.51 H new ATOM 0 HD23 LEU A 87 3.979 7.192 3.349 1.00 34.51 H new ATOM 1375 N ILE A 88 4.701 1.962 4.672 1.00 61.41 N ATOM 1376 CA ILE A 88 5.789 1.623 5.603 1.00 2.24 C ATOM 1377 C ILE A 88 7.048 1.138 4.853 1.00 42.21 C ATOM 1378 O ILE A 88 7.147 1.253 3.628 1.00 20.25 O ATOM 1379 CB ILE A 88 5.347 0.516 6.600 1.00 0.04 C ATOM 1380 CG1 ILE A 88 4.922 -0.751 5.834 1.00 54.42 C ATOM 1381 CG2 ILE A 88 4.224 1.008 7.514 1.00 30.23 C ATOM 1382 CD1 ILE A 88 4.330 -1.833 6.712 1.00 12.15 C ATOM 0 H ILE A 88 4.647 1.352 3.856 1.00 61.41 H new ATOM 0 HA ILE A 88 6.028 2.535 6.150 1.00 2.24 H new ATOM 0 HB ILE A 88 6.198 0.268 7.234 1.00 0.04 H new ATOM 0 HG12 ILE A 88 4.192 -0.475 5.073 1.00 54.42 H new ATOM 0 HG13 ILE A 88 5.789 -1.155 5.312 1.00 54.42 H new ATOM 0 HG21 ILE A 88 3.937 0.211 8.200 1.00 30.23 H new ATOM 0 HG22 ILE A 88 4.570 1.870 8.084 1.00 30.23 H new ATOM 0 HG23 ILE A 88 3.363 1.295 6.910 1.00 30.23 H new ATOM 0 HD11 ILE A 88 4.056 -2.691 6.098 1.00 12.15 H new ATOM 0 HD12 ILE A 88 5.064 -2.139 7.457 1.00 12.15 H new ATOM 0 HD13 ILE A 88 3.442 -1.449 7.214 1.00 12.15 H new ATOM 1394 N ARG A 89 8.014 0.604 5.604 1.00 53.03 N ATOM 1395 CA ARG A 89 9.236 0.024 5.022 1.00 63.33 C ATOM 1396 C ARG A 89 9.613 -1.290 5.728 1.00 54.00 C ATOM 1397 O ARG A 89 10.207 -1.281 6.807 1.00 10.24 O ATOM 1398 CB ARG A 89 10.410 1.022 5.095 1.00 33.23 C ATOM 1399 CG ARG A 89 10.248 2.241 4.188 1.00 73.45 C ATOM 1400 CD ARG A 89 10.256 1.857 2.708 1.00 71.11 C ATOM 1401 NE ARG A 89 11.545 1.308 2.283 1.00 1.34 N ATOM 1402 CZ ARG A 89 11.720 0.573 1.217 1.00 4.11 C ATOM 1403 NH1 ARG A 89 10.715 0.238 0.470 1.00 12.41 N ATOM 1404 NH2 ARG A 89 12.904 0.163 0.905 1.00 64.43 N ATOM 0 H ARG A 89 7.977 0.559 6.622 1.00 53.03 H new ATOM 0 HA ARG A 89 9.031 -0.193 3.974 1.00 63.33 H new ATOM 0 HB2 ARG A 89 10.522 1.361 6.125 1.00 33.23 H new ATOM 0 HB3 ARG A 89 11.331 0.504 4.828 1.00 33.23 H new ATOM 0 HG2 ARG A 89 9.313 2.749 4.426 1.00 73.45 H new ATOM 0 HG3 ARG A 89 11.054 2.948 4.384 1.00 73.45 H new ATOM 0 HD2 ARG A 89 9.472 1.123 2.521 1.00 71.11 H new ATOM 0 HD3 ARG A 89 10.021 2.735 2.106 1.00 71.11 H new ATOM 0 HE ARG A 89 12.362 1.513 2.858 1.00 1.34 H new ATOM 0 HH11 ARG A 89 9.774 0.549 0.712 1.00 12.41 H new ATOM 0 HH12 ARG A 89 10.865 -0.336 -0.360 1.00 12.41 H new ATOM 0 HH21 ARG A 89 13.701 0.413 1.490 1.00 64.43 H new ATOM 0 HH22 ARG A 89 13.042 -0.411 0.073 1.00 64.43 H new