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= -2.37! C(o=0.032!,f=-4.1!) USER MOD Set 1.2: A 75 SER OG : rot 110:sc= 1.15 USER MOD Set 1.3: A 84 ASN : amide:sc= 1.26 K(o=0.032,f=-4.5) USER MOD Set 2.1: A 32 THR OG1 : rot 14:sc= -0.819! USER MOD Set 2.2: A 34 LYS NZ :NH3+ 133:sc= 1.73 (180deg=-0.838) USER MOD Single : A 23 THR OG1 : rot 21:sc= 0.105 USER MOD Single : A 42 ASN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.121 USER MOD Single : A 66 THR OG1 : rot -50:sc= 1.3 USER MOD Single : A 67 ASN : amide:sc= -1.6! C(o=-1.6!,f=-14!) USER MOD Single : A 70 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 THR OG1 : rot -40:sc= 0.195 USER MOD ----------------------------------------------------------------- ATOM 366 N THR A 23 -2.720 -1.562 -11.871 1.00 0.10 N ATOM 367 CA THR A 23 -2.483 -2.076 -10.517 1.00 24.50 C ATOM 368 C THR A 23 -2.036 -0.946 -9.577 1.00 5.13 C ATOM 369 O THR A 23 -0.920 -0.433 -9.685 1.00 55.22 O ATOM 370 CB THR A 23 -1.408 -3.191 -10.523 1.00 11.32 C ATOM 371 OG1 THR A 23 -1.769 -4.221 -11.458 1.00 13.45 O ATOM 372 CG2 THR A 23 -1.237 -3.807 -9.140 1.00 44.22 C ATOM 0 HA THR A 23 -3.423 -2.494 -10.158 1.00 24.50 H new ATOM 0 HB THR A 23 -0.463 -2.736 -10.819 1.00 11.32 H new ATOM 0 HG1 THR A 23 -2.400 -3.860 -12.115 1.00 13.45 H new ATOM 0 HG21 THR A 23 -0.475 -4.586 -9.180 1.00 44.22 H new ATOM 0 HG22 THR A 23 -0.930 -3.036 -8.433 1.00 44.22 H new ATOM 0 HG23 THR A 23 -2.183 -4.241 -8.816 1.00 44.22 H new ATOM 380 N ARG A 24 -2.904 -0.588 -8.631 1.00 44.23 N ATOM 381 CA ARG A 24 -2.665 0.543 -7.725 1.00 34.11 C ATOM 382 C ARG A 24 -3.309 0.306 -6.352 1.00 4.51 C ATOM 383 O ARG A 24 -4.182 -0.550 -6.200 1.00 4.21 O ATOM 384 CB ARG A 24 -3.216 1.848 -8.333 1.00 31.40 C ATOM 385 CG ARG A 24 -2.457 2.331 -9.569 1.00 51.35 C ATOM 386 CD ARG A 24 -3.112 3.554 -10.200 1.00 32.25 C ATOM 387 NE ARG A 24 -4.479 3.271 -10.637 1.00 54.34 N ATOM 388 CZ ARG A 24 -4.863 3.257 -11.885 1.00 21.14 C ATOM 389 NH1 ARG A 24 -4.031 3.526 -12.839 1.00 41.53 N ATOM 390 NH2 ARG A 24 -6.086 2.971 -12.185 1.00 45.45 N ATOM 0 H ARG A 24 -3.789 -1.069 -8.469 1.00 44.23 H new ATOM 0 HA ARG A 24 -1.587 0.632 -7.591 1.00 34.11 H new ATOM 0 HB2 ARG A 24 -4.263 1.699 -8.598 1.00 31.40 H new ATOM 0 HB3 ARG A 24 -3.188 2.630 -7.574 1.00 31.40 H new ATOM 0 HG2 ARG A 24 -1.430 2.572 -9.293 1.00 51.35 H new ATOM 0 HG3 ARG A 24 -2.409 1.526 -10.303 1.00 51.35 H new ATOM 0 HD2 ARG A 24 -3.122 4.373 -9.481 1.00 32.25 H new ATOM 0 HD3 ARG A 24 -2.519 3.885 -11.052 1.00 32.25 H new ATOM 0 HE ARG A 24 -5.177 3.072 -9.921 1.00 54.34 H new ATOM 0 HH11 ARG A 24 -3.061 3.753 -12.621 1.00 41.53 H new ATOM 0 HH12 ARG A 24 -4.345 3.511 -13.809 1.00 41.53 H new ATOM 0 HH21 ARG A 24 -6.755 2.755 -11.446 1.00 45.45 H new ATOM 0 HH22 ARG A 24 -6.383 2.961 -13.161 1.00 45.45 H new ATOM 404 N ILE A 25 -2.883 1.084 -5.361 1.00 3.43 N ATOM 405 CA ILE A 25 -3.381 0.940 -3.993 1.00 15.03 C ATOM 406 C ILE A 25 -3.423 2.292 -3.255 1.00 73.20 C ATOM 407 O ILE A 25 -2.473 3.075 -3.316 1.00 33.30 O ATOM 408 CB ILE A 25 -2.501 -0.064 -3.197 1.00 20.22 C ATOM 409 CG1 ILE A 25 -3.036 -0.259 -1.766 1.00 3.54 C ATOM 410 CG2 ILE A 25 -1.046 0.403 -3.172 1.00 23.44 C ATOM 411 CD1 ILE A 25 -2.308 -1.332 -0.979 1.00 43.24 C ATOM 0 H ILE A 25 -2.191 1.824 -5.479 1.00 3.43 H new ATOM 0 HA ILE A 25 -4.400 0.558 -4.058 1.00 15.03 H new ATOM 0 HB ILE A 25 -2.546 -1.028 -3.704 1.00 20.22 H new ATOM 0 HG12 ILE A 25 -2.961 0.686 -1.228 1.00 3.54 H new ATOM 0 HG13 ILE A 25 -4.095 -0.514 -1.816 1.00 3.54 H new ATOM 0 HG21 ILE A 25 -0.444 -0.312 -2.611 1.00 23.44 H new ATOM 0 HG22 ILE A 25 -0.669 0.473 -4.192 1.00 23.44 H new ATOM 0 HG23 ILE A 25 -0.986 1.381 -2.695 1.00 23.44 H new ATOM 0 HD11 ILE A 25 -2.742 -1.410 0.018 1.00 43.24 H new ATOM 0 HD12 ILE A 25 -2.405 -2.289 -1.493 1.00 43.24 H new ATOM 0 HD13 ILE A 25 -1.253 -1.070 -0.896 1.00 43.24 H new ATOM 423 N ASN A 26 -4.544 2.576 -2.595 1.00 54.22 N ATOM 424 CA ASN A 26 -4.652 3.737 -1.709 1.00 10.13 C ATOM 425 C ASN A 26 -3.727 3.567 -0.498 1.00 5.41 C ATOM 426 O ASN A 26 -4.020 2.803 0.426 1.00 1.35 O ATOM 427 CB ASN A 26 -6.100 3.924 -1.234 1.00 45.14 C ATOM 428 CG ASN A 26 -7.069 4.146 -2.380 1.00 2.11 C ATOM 429 OD1 ASN A 26 -6.702 4.656 -3.427 1.00 4.12 O ATOM 430 ND2 ASN A 26 -8.317 3.767 -2.190 1.00 3.13 N ATOM 0 H ASN A 26 -5.395 2.016 -2.657 1.00 54.22 H new ATOM 0 HA ASN A 26 -4.351 4.622 -2.269 1.00 10.13 H new ATOM 0 HB2 ASN A 26 -6.409 3.045 -0.668 1.00 45.14 H new ATOM 0 HB3 ASN A 26 -6.148 4.774 -0.554 1.00 45.14 H new ATOM 0 HD21 ASN A 26 -9.008 3.897 -2.929 1.00 3.13 H new ATOM 0 HD22 ASN A 26 -8.592 3.344 -1.304 1.00 3.13 H new ATOM 437 N VAL A 27 -2.603 4.266 -0.523 1.00 62.14 N ATOM 438 CA VAL A 27 -1.603 4.168 0.536 1.00 21.04 C ATOM 439 C VAL A 27 -1.918 5.117 1.700 1.00 24.10 C ATOM 440 O VAL A 27 -2.021 6.331 1.515 1.00 44.12 O ATOM 441 CB VAL A 27 -0.192 4.484 -0.013 1.00 14.25 C ATOM 442 CG1 VAL A 27 0.863 4.382 1.085 1.00 41.02 C ATOM 443 CG2 VAL A 27 0.146 3.562 -1.181 1.00 24.24 C ATOM 0 H VAL A 27 -2.356 4.914 -1.271 1.00 62.14 H new ATOM 0 HA VAL A 27 -1.628 3.143 0.907 1.00 21.04 H new ATOM 0 HB VAL A 27 -0.193 5.512 -0.376 1.00 14.25 H new ATOM 0 HG11 VAL A 27 1.844 4.609 0.669 1.00 41.02 H new ATOM 0 HG12 VAL A 27 0.632 5.092 1.879 1.00 41.02 H new ATOM 0 HG13 VAL A 27 0.867 3.371 1.493 1.00 41.02 H new ATOM 0 HG21 VAL A 27 1.142 3.799 -1.555 1.00 24.24 H new ATOM 0 HG22 VAL A 27 0.121 2.525 -0.845 1.00 24.24 H new ATOM 0 HG23 VAL A 27 -0.584 3.703 -1.979 1.00 24.24 H new ATOM 453 N VAL A 28 -2.066 4.558 2.896 1.00 4.24 N ATOM 454 CA VAL A 28 -2.292 5.358 4.102 1.00 23.55 C ATOM 455 C VAL A 28 -0.967 5.630 4.828 1.00 75.41 C ATOM 456 O VAL A 28 -0.375 4.733 5.433 1.00 73.35 O ATOM 457 CB VAL A 28 -3.277 4.663 5.078 1.00 2.03 C ATOM 458 CG1 VAL A 28 -3.540 5.542 6.303 1.00 41.33 C ATOM 459 CG2 VAL A 28 -4.588 4.313 4.370 1.00 41.40 C ATOM 0 H VAL A 28 -2.034 3.552 3.060 1.00 4.24 H new ATOM 0 HA VAL A 28 -2.733 6.301 3.780 1.00 23.55 H new ATOM 0 HB VAL A 28 -2.817 3.735 5.419 1.00 2.03 H new ATOM 0 HG11 VAL A 28 -4.233 5.034 6.973 1.00 41.33 H new ATOM 0 HG12 VAL A 28 -2.602 5.729 6.825 1.00 41.33 H new ATOM 0 HG13 VAL A 28 -3.973 6.490 5.984 1.00 41.33 H new ATOM 0 HG21 VAL A 28 -5.263 3.827 5.074 1.00 41.40 H new ATOM 0 HG22 VAL A 28 -5.052 5.224 3.993 1.00 41.40 H new ATOM 0 HG23 VAL A 28 -4.384 3.639 3.538 1.00 41.40 H new ATOM 469 N ASP A 29 -0.499 6.870 4.734 1.00 44.01 N ATOM 470 CA ASP A 29 0.754 7.293 5.355 1.00 3.40 C ATOM 471 C ASP A 29 0.590 7.426 6.887 1.00 11.02 C ATOM 472 O ASP A 29 -0.144 8.294 7.364 1.00 2.44 O ATOM 473 CB ASP A 29 1.170 8.634 4.731 1.00 15.52 C ATOM 474 CG ASP A 29 2.559 9.088 5.132 1.00 0.53 C ATOM 475 OD1 ASP A 29 2.773 9.362 6.325 1.00 61.03 O ATOM 476 OD2 ASP A 29 3.424 9.225 4.246 1.00 23.20 O ATOM 0 H ASP A 29 -0.978 7.613 4.224 1.00 44.01 H new ATOM 0 HA ASP A 29 1.527 6.546 5.177 1.00 3.40 H new ATOM 0 HB2 ASP A 29 1.125 8.549 3.645 1.00 15.52 H new ATOM 0 HB3 ASP A 29 0.450 9.399 5.021 1.00 15.52 H new ATOM 481 N PRO A 30 1.268 6.571 7.678 1.00 12.40 N ATOM 482 CA PRO A 30 1.145 6.581 9.148 1.00 51.01 C ATOM 483 C PRO A 30 1.933 7.724 9.822 1.00 75.32 C ATOM 484 O PRO A 30 1.756 7.996 11.012 1.00 33.32 O ATOM 485 CB PRO A 30 1.719 5.216 9.542 1.00 60.35 C ATOM 486 CG PRO A 30 2.739 4.928 8.492 1.00 3.23 C ATOM 487 CD PRO A 30 2.197 5.519 7.213 1.00 2.14 C ATOM 0 HA PRO A 30 0.117 6.748 9.469 1.00 51.01 H new ATOM 0 HB2 PRO A 30 2.168 5.245 10.535 1.00 60.35 H new ATOM 0 HB3 PRO A 30 0.944 4.450 9.564 1.00 60.35 H new ATOM 0 HG2 PRO A 30 3.701 5.372 8.750 1.00 3.23 H new ATOM 0 HG3 PRO A 30 2.900 3.855 8.388 1.00 3.23 H new ATOM 0 HD2 PRO A 30 2.993 5.933 6.594 1.00 2.14 H new ATOM 0 HD3 PRO A 30 1.684 4.769 6.612 1.00 2.14 H new ATOM 495 N GLU A 31 2.790 8.396 9.057 1.00 72.24 N ATOM 496 CA GLU A 31 3.637 9.472 9.594 1.00 73.22 C ATOM 497 C GLU A 31 2.930 10.837 9.544 1.00 12.12 C ATOM 498 O GLU A 31 3.075 11.662 10.451 1.00 21.51 O ATOM 499 CB GLU A 31 4.952 9.537 8.803 1.00 14.23 C ATOM 500 CG GLU A 31 5.759 8.243 8.849 1.00 31.13 C ATOM 501 CD GLU A 31 6.215 7.887 10.254 1.00 15.54 C ATOM 502 OE1 GLU A 31 7.280 8.381 10.678 1.00 5.15 O ATOM 503 OE2 GLU A 31 5.510 7.122 10.944 1.00 53.35 O ATOM 0 H GLU A 31 2.920 8.218 8.061 1.00 72.24 H new ATOM 0 HA GLU A 31 3.843 9.245 10.640 1.00 73.22 H new ATOM 0 HB2 GLU A 31 4.729 9.779 7.764 1.00 14.23 H new ATOM 0 HB3 GLU A 31 5.563 10.350 9.196 1.00 14.23 H new ATOM 0 HG2 GLU A 31 5.155 7.428 8.450 1.00 31.13 H new ATOM 0 HG3 GLU A 31 6.631 8.340 8.202 1.00 31.13 H new ATOM 510 N THR A 32 2.168 11.062 8.479 1.00 44.54 N ATOM 511 CA THR A 32 1.466 12.337 8.256 1.00 63.13 C ATOM 512 C THR A 32 -0.062 12.173 8.287 1.00 64.24 C ATOM 513 O THR A 32 -0.790 13.119 8.598 1.00 45.42 O ATOM 514 CB THR A 32 1.873 12.965 6.897 1.00 14.44 C ATOM 515 OG1 THR A 32 1.732 11.997 5.842 1.00 65.22 O ATOM 516 CG2 THR A 32 3.314 13.467 6.934 1.00 63.23 C ATOM 0 H THR A 32 2.015 10.372 7.743 1.00 44.54 H new ATOM 0 HA THR A 32 1.762 12.995 9.073 1.00 63.13 H new ATOM 0 HB THR A 32 1.213 13.812 6.708 1.00 14.44 H new ATOM 0 HG1 THR A 32 1.208 11.235 6.165 1.00 65.22 H new ATOM 0 HG21 THR A 32 3.573 13.902 5.969 1.00 63.23 H new ATOM 0 HG22 THR A 32 3.416 14.224 7.712 1.00 63.23 H new ATOM 0 HG23 THR A 32 3.984 12.634 7.148 1.00 63.23 H new ATOM 524 N GLY A 33 -0.545 10.972 7.964 1.00 73.01 N ATOM 525 CA GLY A 33 -1.984 10.709 7.952 1.00 75.21 C ATOM 526 C GLY A 33 -2.650 10.997 6.607 1.00 5.03 C ATOM 527 O GLY A 33 -3.876 11.103 6.524 1.00 65.21 O ATOM 0 H GLY A 33 0.034 10.172 7.709 1.00 73.01 H new ATOM 0 HA2 GLY A 33 -2.156 9.666 8.216 1.00 75.21 H new ATOM 0 HA3 GLY A 33 -2.462 11.316 8.721 1.00 75.21 H new ATOM 531 N LYS A 34 -1.850 11.124 5.551 1.00 44.24 N ATOM 532 CA LYS A 34 -2.380 11.370 4.202 1.00 10.43 C ATOM 533 C LYS A 34 -2.652 10.055 3.455 1.00 5.22 C ATOM 534 O LYS A 34 -2.007 9.040 3.707 1.00 4.41 O ATOM 535 CB LYS A 34 -1.397 12.220 3.381 1.00 4.44 C ATOM 536 CG LYS A 34 -0.034 11.559 3.187 1.00 14.11 C ATOM 537 CD LYS A 34 0.831 12.299 2.169 1.00 45.32 C ATOM 538 CE LYS A 34 2.200 11.641 2.018 1.00 54.13 C ATOM 539 NZ LYS A 34 3.026 11.773 3.252 1.00 23.33 N ATOM 0 H LYS A 34 -0.833 11.062 5.598 1.00 44.24 H new ATOM 0 HA LYS A 34 -3.321 11.908 4.319 1.00 10.43 H new ATOM 0 HB2 LYS A 34 -1.835 12.425 2.404 1.00 4.44 H new ATOM 0 HB3 LYS A 34 -1.259 13.181 3.876 1.00 4.44 H new ATOM 0 HG2 LYS A 34 0.488 11.520 4.143 1.00 14.11 H new ATOM 0 HG3 LYS A 34 -0.176 10.529 2.859 1.00 14.11 H new ATOM 0 HD2 LYS A 34 0.325 12.316 1.204 1.00 45.32 H new ATOM 0 HD3 LYS A 34 0.956 13.336 2.481 1.00 45.32 H new ATOM 0 HE2 LYS A 34 2.070 10.585 1.781 1.00 54.13 H new ATOM 0 HE3 LYS A 34 2.728 12.093 1.179 1.00 54.13 H new ATOM 0 HZ1 LYS A 34 3.446 10.851 3.489 1.00 23.33 H new ATOM 0 HZ2 LYS A 34 3.784 12.467 3.090 1.00 23.33 H new ATOM 0 HZ3 LYS A 34 2.426 12.093 4.039 1.00 23.33 H new ATOM 553 N VAL A 35 -3.607 10.087 2.528 1.00 74.03 N ATOM 554 CA VAL A 35 -3.910 8.930 1.676 1.00 23.41 C ATOM 555 C VAL A 35 -3.625 9.252 0.198 1.00 54.24 C ATOM 556 O VAL A 35 -4.212 10.176 -0.368 1.00 54.21 O ATOM 557 CB VAL A 35 -5.386 8.481 1.831 1.00 73.31 C ATOM 558 CG1 VAL A 35 -5.693 7.287 0.924 1.00 40.41 C ATOM 559 CG2 VAL A 35 -5.696 8.145 3.290 1.00 43.04 C ATOM 0 H VAL A 35 -4.189 10.904 2.344 1.00 74.03 H new ATOM 0 HA VAL A 35 -3.264 8.114 1.999 1.00 23.41 H new ATOM 0 HB VAL A 35 -6.026 9.309 1.526 1.00 73.31 H new ATOM 0 HG11 VAL A 35 -6.734 6.991 1.052 1.00 40.41 H new ATOM 0 HG12 VAL A 35 -5.520 7.566 -0.115 1.00 40.41 H new ATOM 0 HG13 VAL A 35 -5.044 6.452 1.189 1.00 40.41 H new ATOM 0 HG21 VAL A 35 -6.736 7.832 3.378 1.00 43.04 H new ATOM 0 HG22 VAL A 35 -5.045 7.337 3.624 1.00 43.04 H new ATOM 0 HG23 VAL A 35 -5.528 9.026 3.910 1.00 43.04 H new ATOM 569 N GLU A 36 -2.719 8.493 -0.418 1.00 2.13 N ATOM 570 CA GLU A 36 -2.339 8.722 -1.820 1.00 62.41 C ATOM 571 C GLU A 36 -2.317 7.411 -2.622 1.00 63.22 C ATOM 572 O GLU A 36 -1.824 6.390 -2.149 1.00 2.53 O ATOM 573 CB GLU A 36 -0.965 9.411 -1.893 1.00 71.13 C ATOM 574 CG GLU A 36 -0.483 9.671 -3.319 1.00 30.14 C ATOM 575 CD GLU A 36 0.734 10.582 -3.380 1.00 31.53 C ATOM 576 OE1 GLU A 36 0.554 11.816 -3.334 1.00 61.54 O ATOM 577 OE2 GLU A 36 1.871 10.074 -3.489 1.00 70.45 O ATOM 0 H GLU A 36 -2.233 7.715 0.027 1.00 2.13 H new ATOM 0 HA GLU A 36 -3.092 9.373 -2.266 1.00 62.41 H new ATOM 0 HB2 GLU A 36 -1.015 10.359 -1.357 1.00 71.13 H new ATOM 0 HB3 GLU A 36 -0.230 8.792 -1.378 1.00 71.13 H new ATOM 0 HG2 GLU A 36 -0.242 8.720 -3.794 1.00 30.14 H new ATOM 0 HG3 GLU A 36 -1.294 10.118 -3.894 1.00 30.14 H new ATOM 584 N ILE A 37 -2.858 7.449 -3.838 1.00 2.42 N ATOM 585 CA ILE A 37 -2.913 6.260 -4.698 1.00 2.41 C ATOM 586 C ILE A 37 -1.549 5.980 -5.350 1.00 23.02 C ATOM 587 O ILE A 37 -1.078 6.751 -6.192 1.00 53.35 O ATOM 588 CB ILE A 37 -3.979 6.412 -5.810 1.00 3.20 C ATOM 589 CG1 ILE A 37 -5.330 6.822 -5.203 1.00 31.13 C ATOM 590 CG2 ILE A 37 -4.113 5.107 -6.600 1.00 22.20 C ATOM 591 CD1 ILE A 37 -6.430 7.023 -6.227 1.00 14.24 C ATOM 0 H ILE A 37 -3.265 8.287 -4.253 1.00 2.42 H new ATOM 0 HA ILE A 37 -3.185 5.423 -4.056 1.00 2.41 H new ATOM 0 HB ILE A 37 -3.660 7.197 -6.496 1.00 3.20 H new ATOM 0 HG12 ILE A 37 -5.644 6.058 -4.492 1.00 31.13 H new ATOM 0 HG13 ILE A 37 -5.198 7.746 -4.640 1.00 31.13 H new ATOM 0 HG21 ILE A 37 -4.866 5.229 -7.379 1.00 22.20 H new ATOM 0 HG22 ILE A 37 -3.155 4.858 -7.057 1.00 22.20 H new ATOM 0 HG23 ILE A 37 -4.413 4.304 -5.927 1.00 22.20 H new ATOM 0 HD11 ILE A 37 -7.351 7.311 -5.720 1.00 14.24 H new ATOM 0 HD12 ILE A 37 -6.139 7.809 -6.924 1.00 14.24 H new ATOM 0 HD13 ILE A 37 -6.592 6.094 -6.774 1.00 14.24 H new ATOM 603 N ALA A 38 -0.922 4.877 -4.960 1.00 1.05 N ATOM 604 CA ALA A 38 0.385 4.491 -5.500 1.00 33.54 C ATOM 605 C ALA A 38 0.284 3.221 -6.357 1.00 71.01 C ATOM 606 O ALA A 38 -0.517 2.332 -6.070 1.00 32.44 O ATOM 607 CB ALA A 38 1.370 4.279 -4.359 1.00 30.34 C ATOM 0 H ALA A 38 -1.296 4.228 -4.268 1.00 1.05 H new ATOM 0 HA ALA A 38 0.741 5.297 -6.142 1.00 33.54 H new ATOM 0 HB1 ALA A 38 2.340 3.992 -4.764 1.00 30.34 H new ATOM 0 HB2 ALA A 38 1.473 5.203 -3.791 1.00 30.34 H new ATOM 0 HB3 ALA A 38 1.003 3.489 -3.703 1.00 30.34 H new ATOM 613 N GLU A 39 1.098 3.139 -7.408 1.00 50.22 N ATOM 614 CA GLU A 39 1.109 1.958 -8.282 1.00 74.25 C ATOM 615 C GLU A 39 1.921 0.823 -7.650 1.00 52.32 C ATOM 616 O GLU A 39 3.031 1.042 -7.157 1.00 43.31 O ATOM 617 CB GLU A 39 1.703 2.286 -9.666 1.00 12.02 C ATOM 618 CG GLU A 39 1.133 3.536 -10.332 1.00 60.41 C ATOM 619 CD GLU A 39 1.746 4.821 -9.793 1.00 22.30 C ATOM 620 OE1 GLU A 39 2.889 5.144 -10.180 1.00 0.13 O ATOM 621 OE2 GLU A 39 1.097 5.501 -8.971 1.00 42.40 O ATOM 0 H GLU A 39 1.757 3.870 -7.678 1.00 50.22 H new ATOM 0 HA GLU A 39 0.073 1.643 -8.407 1.00 74.25 H new ATOM 0 HB2 GLU A 39 2.781 2.407 -9.563 1.00 12.02 H new ATOM 0 HB3 GLU A 39 1.540 1.434 -10.326 1.00 12.02 H new ATOM 0 HG2 GLU A 39 1.304 3.480 -11.407 1.00 60.41 H new ATOM 0 HG3 GLU A 39 0.054 3.562 -10.182 1.00 60.41 H new ATOM 628 N ILE A 40 1.378 -0.392 -7.666 1.00 51.11 N ATOM 629 CA ILE A 40 2.101 -1.539 -7.120 1.00 44.05 C ATOM 630 C ILE A 40 3.085 -2.092 -8.159 1.00 23.05 C ATOM 631 O ILE A 40 2.689 -2.678 -9.172 1.00 2.23 O ATOM 632 CB ILE A 40 1.126 -2.656 -6.672 1.00 73.12 C ATOM 633 CG1 ILE A 40 0.149 -2.118 -5.610 1.00 23.11 C ATOM 634 CG2 ILE A 40 1.896 -3.869 -6.147 1.00 52.24 C ATOM 635 CD1 ILE A 40 -0.883 -3.126 -5.151 1.00 51.42 C ATOM 0 H ILE A 40 0.455 -0.607 -8.044 1.00 51.11 H new ATOM 0 HA ILE A 40 2.655 -1.198 -6.246 1.00 44.05 H new ATOM 0 HB ILE A 40 0.546 -2.979 -7.537 1.00 73.12 H new ATOM 0 HG12 ILE A 40 0.720 -1.779 -4.745 1.00 23.11 H new ATOM 0 HG13 ILE A 40 -0.365 -1.246 -6.014 1.00 23.11 H new ATOM 0 HG21 ILE A 40 1.192 -4.641 -5.838 1.00 52.24 H new ATOM 0 HG22 ILE A 40 2.540 -4.260 -6.935 1.00 52.24 H new ATOM 0 HG23 ILE A 40 2.506 -3.572 -5.294 1.00 52.24 H new ATOM 0 HD11 ILE A 40 -1.531 -2.668 -4.404 1.00 51.42 H new ATOM 0 HD12 ILE A 40 -1.482 -3.447 -6.003 1.00 51.42 H new ATOM 0 HD13 ILE A 40 -0.380 -3.989 -4.715 1.00 51.42 H new ATOM 647 N ARG A 41 4.370 -1.898 -7.895 1.00 41.34 N ATOM 648 CA ARG A 41 5.428 -2.319 -8.815 1.00 31.32 C ATOM 649 C ARG A 41 5.819 -3.788 -8.588 1.00 1.22 C ATOM 650 O ARG A 41 6.082 -4.535 -9.533 1.00 62.24 O ATOM 651 CB ARG A 41 6.641 -1.388 -8.664 1.00 14.31 C ATOM 652 CG ARG A 41 6.236 0.076 -8.476 1.00 35.22 C ATOM 653 CD ARG A 41 7.367 1.052 -8.786 1.00 71.31 C ATOM 654 NE ARG A 41 7.685 1.076 -10.213 1.00 44.43 N ATOM 655 CZ ARG A 41 6.983 1.712 -11.115 1.00 41.13 C ATOM 656 NH1 ARG A 41 5.923 2.388 -10.785 1.00 62.32 N ATOM 657 NH2 ARG A 41 7.343 1.662 -12.354 1.00 50.44 N ATOM 0 H ARG A 41 4.711 -1.448 -7.045 1.00 41.34 H new ATOM 0 HA ARG A 41 5.053 -2.246 -9.836 1.00 31.32 H new ATOM 0 HB2 ARG A 41 7.237 -1.709 -7.810 1.00 14.31 H new ATOM 0 HB3 ARG A 41 7.275 -1.476 -9.547 1.00 14.31 H new ATOM 0 HG2 ARG A 41 5.385 0.298 -9.121 1.00 35.22 H new ATOM 0 HG3 ARG A 41 5.905 0.227 -7.448 1.00 35.22 H new ATOM 0 HD2 ARG A 41 7.084 2.053 -8.459 1.00 71.31 H new ATOM 0 HD3 ARG A 41 8.255 0.771 -8.220 1.00 71.31 H new ATOM 0 HE ARG A 41 8.509 0.563 -10.526 1.00 44.43 H new ATOM 0 HH11 ARG A 41 5.627 2.428 -9.810 1.00 62.32 H new ATOM 0 HH12 ARG A 41 5.387 2.878 -11.501 1.00 62.32 H new ATOM 0 HH21 ARG A 41 8.170 1.129 -12.624 1.00 50.44 H new ATOM 0 HH22 ARG A 41 6.801 2.155 -13.063 1.00 50.44 H new ATOM 671 N ASN A 42 5.869 -4.188 -7.318 1.00 23.05 N ATOM 672 CA ASN A 42 6.141 -5.581 -6.941 1.00 21.45 C ATOM 673 C ASN A 42 4.915 -6.200 -6.252 1.00 41.44 C ATOM 674 O ASN A 42 4.468 -5.716 -5.211 1.00 31.03 O ATOM 675 CB ASN A 42 7.362 -5.659 -6.017 1.00 35.11 C ATOM 676 CG ASN A 42 7.677 -7.078 -5.585 1.00 61.11 C ATOM 677 OD1 ASN A 42 7.411 -8.033 -6.304 1.00 42.41 O ATOM 678 ND2 ASN A 42 8.248 -7.227 -4.410 1.00 21.15 N ATOM 0 H ASN A 42 5.724 -3.564 -6.524 1.00 23.05 H new ATOM 0 HA ASN A 42 6.354 -6.146 -7.848 1.00 21.45 H new ATOM 0 HB2 ASN A 42 8.228 -5.238 -6.529 1.00 35.11 H new ATOM 0 HB3 ASN A 42 7.184 -5.045 -5.134 1.00 35.11 H new ATOM 0 HD21 ASN A 42 8.483 -8.160 -4.072 1.00 21.15 H new ATOM 0 HD22 ASN A 42 8.456 -6.409 -3.837 1.00 21.15 H new ATOM 685 N VAL A 43 4.396 -7.278 -6.832 1.00 10.02 N ATOM 686 CA VAL A 43 3.145 -7.893 -6.367 1.00 52.54 C ATOM 687 C VAL A 43 3.389 -9.042 -5.360 1.00 61.54 C ATOM 688 O VAL A 43 2.473 -9.797 -5.022 1.00 33.12 O ATOM 689 CB VAL A 43 2.324 -8.416 -7.580 1.00 3.25 C ATOM 690 CG1 VAL A 43 3.011 -9.615 -8.236 1.00 42.14 C ATOM 691 CG2 VAL A 43 0.885 -8.750 -7.180 1.00 1.22 C ATOM 0 H VAL A 43 4.821 -7.750 -7.630 1.00 10.02 H new ATOM 0 HA VAL A 43 2.581 -7.120 -5.845 1.00 52.54 H new ATOM 0 HB VAL A 43 2.280 -7.614 -8.317 1.00 3.25 H new ATOM 0 HG11 VAL A 43 2.414 -9.959 -9.081 1.00 42.14 H new ATOM 0 HG12 VAL A 43 4.000 -9.321 -8.587 1.00 42.14 H new ATOM 0 HG13 VAL A 43 3.109 -10.421 -7.509 1.00 42.14 H new ATOM 0 HG21 VAL A 43 0.340 -9.112 -8.052 1.00 1.22 H new ATOM 0 HG22 VAL A 43 0.891 -9.521 -6.409 1.00 1.22 H new ATOM 0 HG23 VAL A 43 0.398 -7.855 -6.794 1.00 1.22 H new ATOM 933 N ILE A 58 -1.994 -10.087 -4.035 1.00 24.15 N ATOM 934 CA ILE A 58 -2.400 -8.953 -3.204 1.00 64.33 C ATOM 935 C ILE A 58 -3.569 -9.327 -2.274 1.00 64.13 C ATOM 936 O ILE A 58 -4.713 -9.440 -2.715 1.00 21.31 O ATOM 937 CB ILE A 58 -2.811 -7.744 -4.086 1.00 51.11 C ATOM 938 CG1 ILE A 58 -1.707 -7.429 -5.113 1.00 34.33 C ATOM 939 CG2 ILE A 58 -3.105 -6.521 -3.219 1.00 1.30 C ATOM 940 CD1 ILE A 58 -2.095 -6.366 -6.121 1.00 15.24 C ATOM 0 HA ILE A 58 -1.541 -8.678 -2.592 1.00 64.33 H new ATOM 0 HB ILE A 58 -3.721 -8.005 -4.627 1.00 51.11 H new ATOM 0 HG12 ILE A 58 -0.812 -7.104 -4.582 1.00 34.33 H new ATOM 0 HG13 ILE A 58 -1.447 -8.344 -5.645 1.00 34.33 H new ATOM 0 HG21 ILE A 58 -3.391 -5.684 -3.856 1.00 1.30 H new ATOM 0 HG22 ILE A 58 -3.920 -6.749 -2.532 1.00 1.30 H new ATOM 0 HG23 ILE A 58 -2.214 -6.256 -2.650 1.00 1.30 H new ATOM 0 HD11 ILE A 58 -1.267 -6.199 -6.810 1.00 15.24 H new ATOM 0 HD12 ILE A 58 -2.971 -6.696 -6.679 1.00 15.24 H new ATOM 0 HD13 ILE A 58 -2.326 -5.437 -5.600 1.00 15.24 H new ATOM 952 N THR A 59 -3.270 -9.545 -0.996 1.00 41.54 N ATOM 953 CA THR A 59 -4.302 -9.849 0.010 1.00 2.54 C ATOM 954 C THR A 59 -3.911 -9.279 1.379 1.00 71.12 C ATOM 955 O THR A 59 -2.763 -8.875 1.578 1.00 43.23 O ATOM 956 CB THR A 59 -4.550 -11.377 0.140 1.00 12.15 C ATOM 957 OG1 THR A 59 -5.670 -11.624 1.011 1.00 45.15 O ATOM 958 CG2 THR A 59 -3.313 -12.101 0.672 1.00 72.40 C ATOM 0 H THR A 59 -2.320 -9.518 -0.625 1.00 41.54 H new ATOM 0 HA THR A 59 -5.225 -9.379 -0.330 1.00 2.54 H new ATOM 0 HB THR A 59 -4.769 -11.765 -0.855 1.00 12.15 H new ATOM 0 HG1 THR A 59 -5.820 -12.590 1.085 1.00 45.15 H new ATOM 0 HG21 THR A 59 -3.522 -13.168 0.751 1.00 72.40 H new ATOM 0 HG22 THR A 59 -2.478 -11.944 -0.010 1.00 72.40 H new ATOM 0 HG23 THR A 59 -3.056 -11.708 1.656 1.00 72.40 H new ATOM 966 N ARG A 60 -4.852 -9.258 2.328 1.00 64.44 N ATOM 967 CA ARG A 60 -4.594 -8.653 3.643 1.00 40.40 C ATOM 968 C ARG A 60 -3.420 -9.339 4.359 1.00 64.33 C ATOM 969 O ARG A 60 -3.405 -10.558 4.533 1.00 34.35 O ATOM 970 CB ARG A 60 -5.840 -8.696 4.543 1.00 12.41 C ATOM 971 CG ARG A 60 -5.610 -8.039 5.906 1.00 21.13 C ATOM 972 CD ARG A 60 -6.814 -8.175 6.832 1.00 12.24 C ATOM 973 NE ARG A 60 -7.996 -7.500 6.309 1.00 61.12 N ATOM 974 CZ ARG A 60 -9.206 -7.688 6.759 1.00 5.02 C ATOM 975 NH1 ARG A 60 -9.426 -8.525 7.724 1.00 72.53 N ATOM 976 NH2 ARG A 60 -10.195 -7.027 6.250 1.00 54.04 N ATOM 0 H ARG A 60 -5.788 -9.647 2.215 1.00 64.44 H new ATOM 0 HA ARG A 60 -4.333 -7.611 3.458 1.00 40.40 H new ATOM 0 HB2 ARG A 60 -6.665 -8.194 4.038 1.00 12.41 H new ATOM 0 HB3 ARG A 60 -6.140 -9.733 4.691 1.00 12.41 H new ATOM 0 HG2 ARG A 60 -4.738 -8.490 6.380 1.00 21.13 H new ATOM 0 HG3 ARG A 60 -5.384 -6.982 5.763 1.00 21.13 H new ATOM 0 HD2 ARG A 60 -7.038 -9.231 6.980 1.00 12.24 H new ATOM 0 HD3 ARG A 60 -6.566 -7.762 7.810 1.00 12.24 H new ATOM 0 HE ARG A 60 -7.869 -6.839 5.543 1.00 61.12 H new ATOM 0 HH11 ARG A 60 -8.650 -9.042 8.137 1.00 72.53 H new ATOM 0 HH12 ARG A 60 -10.375 -8.666 8.070 1.00 72.53 H new ATOM 0 HH21 ARG A 60 -10.028 -6.359 5.497 1.00 54.04 H new ATOM 0 HH22 ARG A 60 -11.141 -7.174 6.602 1.00 54.04 H new ATOM 990 N GLY A 61 -2.443 -8.542 4.778 1.00 55.14 N ATOM 991 CA GLY A 61 -1.261 -9.082 5.442 1.00 12.42 C ATOM 992 C GLY A 61 -0.042 -9.127 4.529 1.00 31.41 C ATOM 993 O GLY A 61 1.097 -9.125 4.998 1.00 60.11 O ATOM 0 H GLY A 61 -2.445 -7.528 4.671 1.00 55.14 H new ATOM 0 HA2 GLY A 61 -1.032 -8.474 6.317 1.00 12.42 H new ATOM 0 HA3 GLY A 61 -1.479 -10.088 5.800 1.00 12.42 H new ATOM 997 N ALA A 62 -0.276 -9.169 3.219 1.00 55.34 N ATOM 998 CA ALA A 62 0.813 -9.163 2.240 1.00 23.34 C ATOM 999 C ALA A 62 1.370 -7.746 2.038 1.00 31.50 C ATOM 1000 O ALA A 62 0.615 -6.768 2.000 1.00 25.12 O ATOM 1001 CB ALA A 62 0.335 -9.742 0.913 1.00 52.15 C ATOM 0 H ALA A 62 -1.209 -9.208 2.809 1.00 55.34 H new ATOM 0 HA ALA A 62 1.618 -9.788 2.626 1.00 23.34 H new ATOM 0 HB1 ALA A 62 1.155 -9.731 0.195 1.00 52.15 H new ATOM 0 HB2 ALA A 62 -0.002 -10.768 1.064 1.00 52.15 H new ATOM 0 HB3 ALA A 62 -0.490 -9.142 0.530 1.00 52.15 H new ATOM 1007 N VAL A 63 2.692 -7.636 1.918 1.00 2.12 N ATOM 1008 CA VAL A 63 3.344 -6.340 1.703 1.00 61.11 C ATOM 1009 C VAL A 63 3.844 -6.195 0.254 1.00 31.32 C ATOM 1010 O VAL A 63 4.671 -6.974 -0.221 1.00 44.41 O ATOM 1011 CB VAL A 63 4.522 -6.116 2.695 1.00 42.41 C ATOM 1012 CG1 VAL A 63 4.014 -6.110 4.138 1.00 31.22 C ATOM 1013 CG2 VAL A 63 5.609 -7.174 2.517 1.00 11.31 C ATOM 0 H VAL A 63 3.335 -8.427 1.966 1.00 2.12 H new ATOM 0 HA VAL A 63 2.590 -5.576 1.889 1.00 61.11 H new ATOM 0 HB VAL A 63 4.962 -5.144 2.474 1.00 42.41 H new ATOM 0 HG11 VAL A 63 4.851 -5.952 4.818 1.00 31.22 H new ATOM 0 HG12 VAL A 63 3.287 -5.307 4.265 1.00 31.22 H new ATOM 0 HG13 VAL A 63 3.541 -7.066 4.361 1.00 31.22 H new ATOM 0 HG21 VAL A 63 6.417 -6.988 3.225 1.00 11.31 H new ATOM 0 HG22 VAL A 63 5.188 -8.163 2.698 1.00 11.31 H new ATOM 0 HG23 VAL A 63 5.999 -7.127 1.500 1.00 11.31 H new ATOM 1023 N VAL A 64 3.323 -5.196 -0.450 1.00 14.51 N ATOM 1024 CA VAL A 64 3.705 -4.945 -1.844 1.00 73.40 C ATOM 1025 C VAL A 64 4.610 -3.708 -1.963 1.00 52.12 C ATOM 1026 O VAL A 64 4.550 -2.802 -1.132 1.00 13.20 O ATOM 1027 CB VAL A 64 2.452 -4.755 -2.736 1.00 4.32 C ATOM 1028 CG1 VAL A 64 1.598 -6.024 -2.747 1.00 53.45 C ATOM 1029 CG2 VAL A 64 1.630 -3.554 -2.271 1.00 74.33 C ATOM 0 H VAL A 64 2.632 -4.542 -0.081 1.00 14.51 H new ATOM 0 HA VAL A 64 4.260 -5.818 -2.187 1.00 73.40 H new ATOM 0 HB VAL A 64 2.788 -4.561 -3.755 1.00 4.32 H new ATOM 0 HG11 VAL A 64 0.724 -5.869 -3.379 1.00 53.45 H new ATOM 0 HG12 VAL A 64 2.186 -6.855 -3.138 1.00 53.45 H new ATOM 0 HG13 VAL A 64 1.275 -6.254 -1.732 1.00 53.45 H new ATOM 0 HG21 VAL A 64 0.756 -3.441 -2.912 1.00 74.33 H new ATOM 0 HG22 VAL A 64 1.307 -3.711 -1.242 1.00 74.33 H new ATOM 0 HG23 VAL A 64 2.240 -2.652 -2.327 1.00 74.33 H new ATOM 1039 N GLU A 65 5.459 -3.674 -2.987 1.00 23.14 N ATOM 1040 CA GLU A 65 6.323 -2.509 -3.216 1.00 75.44 C ATOM 1041 C GLU A 65 5.687 -1.541 -4.219 1.00 22.31 C ATOM 1042 O GLU A 65 5.415 -1.900 -5.366 1.00 62.22 O ATOM 1043 CB GLU A 65 7.715 -2.924 -3.713 1.00 3.11 C ATOM 1044 CG GLU A 65 8.632 -1.734 -3.997 1.00 52.11 C ATOM 1045 CD GLU A 65 9.999 -2.138 -4.524 1.00 53.02 C ATOM 1046 OE1 GLU A 65 10.084 -2.573 -5.692 1.00 3.24 O ATOM 1047 OE2 GLU A 65 10.998 -1.997 -3.782 1.00 12.22 O ATOM 0 H GLU A 65 5.570 -4.427 -3.666 1.00 23.14 H new ATOM 0 HA GLU A 65 6.436 -2.005 -2.256 1.00 75.44 H new ATOM 0 HB2 GLU A 65 8.184 -3.566 -2.967 1.00 3.11 H new ATOM 0 HB3 GLU A 65 7.608 -3.517 -4.621 1.00 3.11 H new ATOM 0 HG2 GLU A 65 8.150 -1.079 -4.723 1.00 52.11 H new ATOM 0 HG3 GLU A 65 8.760 -1.157 -3.081 1.00 52.11 H new ATOM 1054 N THR A 66 5.451 -0.314 -3.774 1.00 21.41 N ATOM 1055 CA THR A 66 4.867 0.733 -4.618 1.00 23.31 C ATOM 1056 C THR A 66 5.883 1.853 -4.870 1.00 51.23 C ATOM 1057 O THR A 66 7.004 1.811 -4.362 1.00 63.23 O ATOM 1058 CB THR A 66 3.615 1.354 -3.955 1.00 14.52 C ATOM 1059 OG1 THR A 66 4.001 2.091 -2.783 1.00 0.44 O ATOM 1060 CG2 THR A 66 2.599 0.279 -3.575 1.00 10.41 C ATOM 0 H THR A 66 5.656 -0.012 -2.822 1.00 21.41 H new ATOM 0 HA THR A 66 4.585 0.264 -5.561 1.00 23.31 H new ATOM 0 HB THR A 66 3.147 2.025 -4.675 1.00 14.52 H new ATOM 0 HG1 THR A 66 4.568 1.529 -2.215 1.00 0.44 H new ATOM 0 HG21 THR A 66 1.731 0.747 -3.111 1.00 10.41 H new ATOM 0 HG22 THR A 66 2.287 -0.259 -4.470 1.00 10.41 H new ATOM 0 HG23 THR A 66 3.054 -0.419 -2.872 1.00 10.41 H new ATOM 1068 N ASN A 67 5.483 2.865 -5.638 1.00 45.40 N ATOM 1069 CA ASN A 67 6.325 4.052 -5.850 1.00 25.03 C ATOM 1070 C ASN A 67 6.515 4.851 -4.543 1.00 11.23 C ATOM 1071 O ASN A 67 7.367 5.739 -4.464 1.00 14.33 O ATOM 1072 CB ASN A 67 5.755 4.949 -6.971 1.00 10.53 C ATOM 1073 CG ASN A 67 4.247 5.147 -6.893 1.00 22.22 C ATOM 1074 OD1 ASN A 67 3.513 4.269 -6.464 1.00 73.41 O ATOM 1075 ND2 ASN A 67 3.775 6.300 -7.311 1.00 34.35 N ATOM 0 H ASN A 67 4.586 2.892 -6.124 1.00 45.40 H new ATOM 0 HA ASN A 67 7.307 3.703 -6.168 1.00 25.03 H new ATOM 0 HB2 ASN A 67 6.243 5.923 -6.927 1.00 10.53 H new ATOM 0 HB3 ASN A 67 6.005 4.510 -7.937 1.00 10.53 H new ATOM 0 HD21 ASN A 67 2.772 6.481 -7.282 1.00 34.35 H new ATOM 0 HD22 ASN A 67 4.412 7.014 -7.664 1.00 34.35 H new ATOM 1082 N LEU A 68 5.726 4.519 -3.513 1.00 71.14 N ATOM 1083 CA LEU A 68 5.876 5.126 -2.182 1.00 33.00 C ATOM 1084 C LEU A 68 6.591 4.170 -1.204 1.00 34.41 C ATOM 1085 O LEU A 68 6.776 4.492 -0.026 1.00 72.34 O ATOM 1086 CB LEU A 68 4.497 5.516 -1.620 1.00 32.02 C ATOM 1087 CG LEU A 68 3.721 6.558 -2.444 1.00 64.12 C ATOM 1088 CD1 LEU A 68 2.377 6.880 -1.790 1.00 22.21 C ATOM 1089 CD2 LEU A 68 4.555 7.825 -2.623 1.00 41.42 C ATOM 0 H LEU A 68 4.975 3.832 -3.575 1.00 71.14 H new ATOM 0 HA LEU A 68 6.490 6.020 -2.290 1.00 33.00 H new ATOM 0 HB2 LEU A 68 3.888 4.615 -1.538 1.00 32.02 H new ATOM 0 HB3 LEU A 68 4.631 5.903 -0.610 1.00 32.02 H new ATOM 0 HG LEU A 68 3.521 6.136 -3.429 1.00 64.12 H new ATOM 0 HD11 LEU A 68 1.847 7.619 -2.391 1.00 22.21 H new ATOM 0 HD12 LEU A 68 1.779 5.971 -1.722 1.00 22.21 H new ATOM 0 HD13 LEU A 68 2.545 7.279 -0.790 1.00 22.21 H new ATOM 0 HD21 LEU A 68 3.992 8.552 -3.208 1.00 41.42 H new ATOM 0 HD22 LEU A 68 4.788 8.248 -1.646 1.00 41.42 H new ATOM 0 HD23 LEU A 68 5.481 7.580 -3.143 1.00 41.42 H new ATOM 1101 N GLY A 69 6.998 3.001 -1.698 1.00 63.14 N ATOM 1102 CA GLY A 69 7.655 2.003 -0.855 1.00 21.14 C ATOM 1103 C GLY A 69 6.738 0.840 -0.484 1.00 74.13 C ATOM 1104 O GLY A 69 5.703 0.632 -1.117 1.00 74.20 O ATOM 0 H GLY A 69 6.885 2.723 -2.673 1.00 63.14 H new ATOM 0 HA2 GLY A 69 8.531 1.616 -1.375 1.00 21.14 H new ATOM 0 HA3 GLY A 69 8.011 2.483 0.057 1.00 21.14 H new ATOM 1108 N ASN A 70 7.117 0.076 0.543 1.00 32.10 N ATOM 1109 CA ASN A 70 6.308 -1.069 0.992 1.00 52.24 C ATOM 1110 C ASN A 70 4.956 -0.629 1.572 1.00 1.22 C ATOM 1111 O ASN A 70 4.884 0.257 2.421 1.00 61.32 O ATOM 1112 CB ASN A 70 7.061 -1.902 2.035 1.00 42.13 C ATOM 1113 CG ASN A 70 8.362 -2.461 1.497 1.00 63.33 C ATOM 1114 OD1 ASN A 70 9.422 -1.879 1.679 1.00 44.12 O ATOM 1115 ND2 ASN A 70 8.289 -3.589 0.820 1.00 31.12 N ATOM 0 H ASN A 70 7.972 0.224 1.079 1.00 32.10 H new ATOM 0 HA ASN A 70 6.120 -1.680 0.109 1.00 52.24 H new ATOM 0 HB2 ASN A 70 7.268 -1.284 2.909 1.00 42.13 H new ATOM 0 HB3 ASN A 70 6.426 -2.723 2.368 1.00 42.13 H new ATOM 0 HD21 ASN A 70 9.134 -4.004 0.428 1.00 31.12 H new ATOM 0 HD22 ASN A 70 7.387 -4.047 0.688 1.00 31.12 H new ATOM 1122 N VAL A 71 3.888 -1.259 1.101 1.00 64.33 N ATOM 1123 CA VAL A 71 2.539 -0.996 1.601 1.00 54.24 C ATOM 1124 C VAL A 71 1.860 -2.309 2.026 1.00 33.22 C ATOM 1125 O VAL A 71 1.818 -3.270 1.252 1.00 33.34 O ATOM 1126 CB VAL A 71 1.668 -0.291 0.528 1.00 31.45 C ATOM 1127 CG1 VAL A 71 0.284 0.046 1.079 1.00 41.44 C ATOM 1128 CG2 VAL A 71 2.364 0.965 0.006 1.00 24.25 C ATOM 0 H VAL A 71 3.928 -1.964 0.365 1.00 64.33 H new ATOM 0 HA VAL A 71 2.631 -0.336 2.464 1.00 54.24 H new ATOM 0 HB VAL A 71 1.538 -0.981 -0.306 1.00 31.45 H new ATOM 0 HG11 VAL A 71 -0.305 0.539 0.306 1.00 41.44 H new ATOM 0 HG12 VAL A 71 -0.218 -0.871 1.388 1.00 41.44 H new ATOM 0 HG13 VAL A 71 0.386 0.711 1.937 1.00 41.44 H new ATOM 0 HG21 VAL A 71 1.736 1.444 -0.745 1.00 24.25 H new ATOM 0 HG22 VAL A 71 2.534 1.657 0.831 1.00 24.25 H new ATOM 0 HG23 VAL A 71 3.320 0.692 -0.441 1.00 24.25 H new ATOM 1138 N ARG A 72 1.345 -2.361 3.255 1.00 73.23 N ATOM 1139 CA ARG A 72 0.678 -3.569 3.754 1.00 34.24 C ATOM 1140 C ARG A 72 -0.811 -3.553 3.401 1.00 43.34 C ATOM 1141 O ARG A 72 -1.555 -2.683 3.859 1.00 43.12 O ATOM 1142 CB ARG A 72 0.842 -3.701 5.275 1.00 41.14 C ATOM 1143 CG ARG A 72 0.407 -5.065 5.811 1.00 54.41 C ATOM 1144 CD ARG A 72 0.496 -5.142 7.330 1.00 31.14 C ATOM 1145 NE ARG A 72 -0.535 -4.341 7.991 1.00 43.13 N ATOM 1146 CZ ARG A 72 -0.644 -4.217 9.289 1.00 75.44 C ATOM 1147 NH1 ARG A 72 0.206 -4.784 10.085 1.00 3.14 N ATOM 1148 NH2 ARG A 72 -1.610 -3.524 9.793 1.00 13.24 N ATOM 0 H ARG A 72 1.375 -1.588 3.920 1.00 73.23 H new ATOM 0 HA ARG A 72 1.150 -4.426 3.273 1.00 34.24 H new ATOM 0 HB2 ARG A 72 1.886 -3.531 5.538 1.00 41.14 H new ATOM 0 HB3 ARG A 72 0.259 -2.922 5.766 1.00 41.14 H new ATOM 0 HG2 ARG A 72 -0.618 -5.266 5.498 1.00 54.41 H new ATOM 0 HG3 ARG A 72 1.033 -5.842 5.372 1.00 54.41 H new ATOM 0 HD2 ARG A 72 0.402 -6.181 7.644 1.00 31.14 H new ATOM 0 HD3 ARG A 72 1.480 -4.800 7.651 1.00 31.14 H new ATOM 0 HE ARG A 72 -1.209 -3.850 7.404 1.00 43.13 H new ATOM 0 HH11 ARG A 72 0.973 -5.336 9.702 1.00 3.14 H new ATOM 0 HH12 ARG A 72 0.108 -4.678 11.095 1.00 3.14 H new ATOM 0 HH21 ARG A 72 -2.288 -3.073 9.179 1.00 13.24 H new ATOM 0 HH22 ARG A 72 -1.695 -3.428 10.805 1.00 13.24 H new ATOM 1162 N VAL A 73 -1.239 -4.521 2.601 1.00 74.30 N ATOM 1163 CA VAL A 73 -2.627 -4.585 2.142 1.00 42.12 C ATOM 1164 C VAL A 73 -3.597 -4.860 3.302 1.00 1.54 C ATOM 1165 O VAL A 73 -3.409 -5.804 4.077 1.00 73.23 O ATOM 1166 CB VAL A 73 -2.801 -5.668 1.051 1.00 43.01 C ATOM 1167 CG1 VAL A 73 -4.230 -5.675 0.512 1.00 3.00 C ATOM 1168 CG2 VAL A 73 -1.790 -5.463 -0.078 1.00 33.54 C ATOM 0 H VAL A 73 -0.646 -5.275 2.254 1.00 74.30 H new ATOM 0 HA VAL A 73 -2.866 -3.610 1.718 1.00 42.12 H new ATOM 0 HB VAL A 73 -2.611 -6.641 1.504 1.00 43.01 H new ATOM 0 HG11 VAL A 73 -4.326 -6.445 -0.253 1.00 3.00 H new ATOM 0 HG12 VAL A 73 -4.925 -5.883 1.326 1.00 3.00 H new ATOM 0 HG13 VAL A 73 -4.460 -4.702 0.079 1.00 3.00 H new ATOM 0 HG21 VAL A 73 -1.929 -6.235 -0.835 1.00 33.54 H new ATOM 0 HG22 VAL A 73 -1.941 -4.482 -0.528 1.00 33.54 H new ATOM 0 HG23 VAL A 73 -0.779 -5.526 0.323 1.00 33.54 H new ATOM 1178 N THR A 74 -4.625 -4.019 3.424 1.00 71.03 N ATOM 1179 CA THR A 74 -5.629 -4.152 4.489 1.00 64.02 C ATOM 1180 C THR A 74 -7.007 -4.541 3.929 1.00 13.32 C ATOM 1181 O THR A 74 -7.643 -5.474 4.421 1.00 3.00 O ATOM 1182 CB THR A 74 -5.780 -2.837 5.293 1.00 1.34 C ATOM 1183 OG1 THR A 74 -6.235 -1.782 4.429 1.00 41.10 O ATOM 1184 CG2 THR A 74 -4.456 -2.432 5.942 1.00 30.42 C ATOM 0 H THR A 74 -4.788 -3.232 2.795 1.00 71.03 H new ATOM 0 HA THR A 74 -5.271 -4.944 5.146 1.00 64.02 H new ATOM 0 HB THR A 74 -6.513 -3.007 6.082 1.00 1.34 H new ATOM 0 HG1 THR A 74 -5.781 -1.849 3.563 1.00 41.10 H new ATOM 0 HG21 THR A 74 -4.593 -1.505 6.500 1.00 30.42 H new ATOM 0 HG22 THR A 74 -4.128 -3.219 6.621 1.00 30.42 H new ATOM 0 HG23 THR A 74 -3.703 -2.282 5.169 1.00 30.42 H new ATOM 1192 N SER A 75 -7.469 -3.821 2.906 1.00 24.11 N ATOM 1193 CA SER A 75 -8.786 -4.095 2.302 1.00 12.43 C ATOM 1194 C SER A 75 -8.706 -5.205 1.249 1.00 23.22 C ATOM 1195 O SER A 75 -7.660 -5.431 0.641 1.00 50.24 O ATOM 1196 CB SER A 75 -9.364 -2.833 1.643 1.00 45.45 C ATOM 1197 OG SER A 75 -8.686 -2.519 0.431 1.00 71.33 O ATOM 0 H SER A 75 -6.960 -3.048 2.477 1.00 24.11 H new ATOM 0 HA SER A 75 -9.439 -4.419 3.112 1.00 12.43 H new ATOM 0 HB2 SER A 75 -10.425 -2.981 1.440 1.00 45.45 H new ATOM 0 HB3 SER A 75 -9.286 -1.993 2.333 1.00 45.45 H new ATOM 0 HG SER A 75 -9.281 -2.686 -0.329 1.00 71.33 H new ATOM 1284 N VAL A 82 -10.447 -0.455 -6.442 1.00 44.30 N ATOM 1285 CA VAL A 82 -9.163 -0.055 -5.853 1.00 23.34 C ATOM 1286 C VAL A 82 -8.780 -0.963 -4.665 1.00 41.44 C ATOM 1287 O VAL A 82 -9.590 -1.766 -4.187 1.00 31.30 O ATOM 1288 CB VAL A 82 -9.201 1.433 -5.394 1.00 43.23 C ATOM 1289 CG1 VAL A 82 -10.050 1.604 -4.133 1.00 13.21 C ATOM 1290 CG2 VAL A 82 -7.793 1.996 -5.191 1.00 10.22 C ATOM 0 HA VAL A 82 -8.403 -0.165 -6.627 1.00 23.34 H new ATOM 0 HB VAL A 82 -9.671 2.007 -6.193 1.00 43.23 H new ATOM 0 HG11 VAL A 82 -10.056 2.653 -3.838 1.00 13.21 H new ATOM 0 HG12 VAL A 82 -11.070 1.277 -4.334 1.00 13.21 H new ATOM 0 HG13 VAL A 82 -9.629 1.003 -3.327 1.00 13.21 H new ATOM 0 HG21 VAL A 82 -7.860 3.036 -4.871 1.00 10.22 H new ATOM 0 HG22 VAL A 82 -7.275 1.414 -4.429 1.00 10.22 H new ATOM 0 HG23 VAL A 82 -7.240 1.940 -6.129 1.00 10.22 H new ATOM 1300 N ILE A 83 -7.532 -0.852 -4.219 1.00 42.51 N ATOM 1301 CA ILE A 83 -7.032 -1.586 -3.049 1.00 31.01 C ATOM 1302 C ILE A 83 -6.590 -0.592 -1.959 1.00 65.00 C ATOM 1303 O ILE A 83 -6.148 0.502 -2.276 1.00 4.22 O ATOM 1304 CB ILE A 83 -5.831 -2.486 -3.440 1.00 25.24 C ATOM 1305 CG1 ILE A 83 -6.166 -3.301 -4.700 1.00 70.34 C ATOM 1306 CG2 ILE A 83 -5.444 -3.409 -2.282 1.00 2.53 C ATOM 1307 CD1 ILE A 83 -5.003 -4.104 -5.242 1.00 65.24 C ATOM 0 H ILE A 83 -6.834 -0.251 -4.656 1.00 42.51 H new ATOM 0 HA ILE A 83 -7.836 -2.216 -2.669 1.00 31.01 H new ATOM 0 HB ILE A 83 -4.976 -1.847 -3.659 1.00 25.24 H new ATOM 0 HG12 ILE A 83 -6.988 -3.980 -4.473 1.00 70.34 H new ATOM 0 HG13 ILE A 83 -6.518 -2.622 -5.476 1.00 70.34 H new ATOM 0 HG21 ILE A 83 -4.600 -4.031 -2.579 1.00 2.53 H new ATOM 0 HG22 ILE A 83 -5.166 -2.809 -1.416 1.00 2.53 H new ATOM 0 HG23 ILE A 83 -6.291 -4.046 -2.025 1.00 2.53 H new ATOM 0 HD11 ILE A 83 -5.321 -4.650 -6.130 1.00 65.24 H new ATOM 0 HD12 ILE A 83 -4.186 -3.431 -5.503 1.00 65.24 H new ATOM 0 HD13 ILE A 83 -4.664 -4.810 -4.484 1.00 65.24 H new ATOM 1319 N ASN A 84 -6.722 -0.953 -0.682 1.00 21.32 N ATOM 1320 CA ASN A 84 -6.318 -0.058 0.420 1.00 33.14 C ATOM 1321 C ASN A 84 -5.261 -0.716 1.323 1.00 25.12 C ATOM 1322 O ASN A 84 -5.333 -1.917 1.605 1.00 12.41 O ATOM 1323 CB ASN A 84 -7.541 0.337 1.258 1.00 41.21 C ATOM 1324 CG ASN A 84 -8.622 1.015 0.433 1.00 62.32 C ATOM 1325 OD1 ASN A 84 -8.641 2.231 0.288 1.00 61.35 O ATOM 1326 ND2 ASN A 84 -9.531 0.234 -0.115 1.00 43.14 N ATOM 0 H ASN A 84 -7.102 -1.850 -0.379 1.00 21.32 H new ATOM 0 HA ASN A 84 -5.877 0.834 -0.024 1.00 33.14 H new ATOM 0 HB2 ASN A 84 -7.955 -0.553 1.731 1.00 41.21 H new ATOM 0 HB3 ASN A 84 -7.227 1.007 2.059 1.00 41.21 H new ATOM 0 HD21 ASN A 84 -10.278 0.639 -0.679 1.00 43.14 H new ATOM 0 HD22 ASN A 84 -9.487 -0.775 0.025 1.00 43.14 H new ATOM 1333 N GLY A 85 -4.279 0.073 1.772 1.00 43.54 N ATOM 1334 CA GLY A 85 -3.229 -0.451 2.649 1.00 41.01 C ATOM 1335 C GLY A 85 -2.460 0.639 3.400 1.00 4.20 C ATOM 1336 O GLY A 85 -2.688 1.828 3.179 1.00 73.22 O ATOM 0 H GLY A 85 -4.190 1.064 1.546 1.00 43.54 H new ATOM 0 HA2 GLY A 85 -3.677 -1.132 3.372 1.00 41.01 H new ATOM 0 HA3 GLY A 85 -2.527 -1.035 2.054 1.00 41.01 H new ATOM 1340 N VAL A 86 -1.537 0.236 4.281 1.00 2.33 N ATOM 1341 CA VAL A 86 -0.755 1.195 5.088 1.00 41.54 C ATOM 1342 C VAL A 86 0.709 1.256 4.618 1.00 35.30 C ATOM 1343 O VAL A 86 1.283 0.243 4.219 1.00 1.24 O ATOM 1344 CB VAL A 86 -0.770 0.825 6.596 1.00 4.53 C ATOM 1345 CG1 VAL A 86 -0.393 2.028 7.462 1.00 60.41 C ATOM 1346 CG2 VAL A 86 -2.123 0.248 7.005 1.00 0.24 C ATOM 0 H VAL A 86 -1.310 -0.743 4.457 1.00 2.33 H new ATOM 0 HA VAL A 86 -1.228 2.167 4.951 1.00 41.54 H new ATOM 0 HB VAL A 86 -0.018 0.053 6.760 1.00 4.53 H new ATOM 0 HG11 VAL A 86 -0.412 1.740 8.513 1.00 60.41 H new ATOM 0 HG12 VAL A 86 0.608 2.368 7.197 1.00 60.41 H new ATOM 0 HG13 VAL A 86 -1.106 2.835 7.294 1.00 60.41 H new ATOM 0 HG21 VAL A 86 -2.106 -0.003 8.066 1.00 0.24 H new ATOM 0 HG22 VAL A 86 -2.904 0.985 6.819 1.00 0.24 H new ATOM 0 HG23 VAL A 86 -2.326 -0.651 6.423 1.00 0.24 H new ATOM 1356 N LEU A 87 1.313 2.439 4.690 1.00 25.10 N ATOM 1357 CA LEU A 87 2.704 2.631 4.260 1.00 34.31 C ATOM 1358 C LEU A 87 3.706 2.191 5.341 1.00 62.22 C ATOM 1359 O LEU A 87 3.817 2.818 6.397 1.00 21.53 O ATOM 1360 CB LEU A 87 2.937 4.106 3.903 1.00 63.13 C ATOM 1361 CG LEU A 87 4.303 4.426 3.279 1.00 11.44 C ATOM 1362 CD1 LEU A 87 4.492 3.659 1.972 1.00 0.23 C ATOM 1363 CD2 LEU A 87 4.447 5.929 3.051 1.00 61.30 C ATOM 0 H LEU A 87 0.864 3.284 5.042 1.00 25.10 H new ATOM 0 HA LEU A 87 2.870 2.006 3.383 1.00 34.31 H new ATOM 0 HB2 LEU A 87 2.157 4.422 3.210 1.00 63.13 H new ATOM 0 HB3 LEU A 87 2.821 4.704 4.807 1.00 63.13 H new ATOM 0 HG LEU A 87 5.081 4.109 3.973 1.00 11.44 H new ATOM 0 HD11 LEU A 87 5.466 3.900 1.546 1.00 0.23 H new ATOM 0 HD12 LEU A 87 4.436 2.588 2.167 1.00 0.23 H new ATOM 0 HD13 LEU A 87 3.709 3.941 1.268 1.00 0.23 H new ATOM 0 HD21 LEU A 87 5.421 6.138 2.608 1.00 61.30 H new ATOM 0 HD22 LEU A 87 3.661 6.272 2.378 1.00 61.30 H new ATOM 0 HD23 LEU A 87 4.362 6.451 4.004 1.00 61.30 H new ATOM 1375 N ILE A 88 4.442 1.114 5.073 1.00 64.14 N ATOM 1376 CA ILE A 88 5.452 0.610 6.015 1.00 50.21 C ATOM 1377 C ILE A 88 6.812 0.411 5.329 1.00 52.31 C ATOM 1378 O ILE A 88 6.972 0.684 4.136 1.00 15.02 O ATOM 1379 CB ILE A 88 5.015 -0.724 6.676 1.00 1.42 C ATOM 1380 CG1 ILE A 88 4.959 -1.852 5.634 1.00 21.14 C ATOM 1381 CG2 ILE A 88 3.670 -0.561 7.390 1.00 75.53 C ATOM 1382 CD1 ILE A 88 4.501 -3.182 6.197 1.00 72.54 C ATOM 0 H ILE A 88 4.362 0.571 4.213 1.00 64.14 H new ATOM 0 HA ILE A 88 5.550 1.369 6.791 1.00 50.21 H new ATOM 0 HB ILE A 88 5.758 -0.997 7.425 1.00 1.42 H new ATOM 0 HG12 ILE A 88 4.286 -1.557 4.829 1.00 21.14 H new ATOM 0 HG13 ILE A 88 5.948 -1.976 5.193 1.00 21.14 H new ATOM 0 HG21 ILE A 88 3.383 -1.508 7.846 1.00 75.53 H new ATOM 0 HG22 ILE A 88 3.759 0.202 8.163 1.00 75.53 H new ATOM 0 HG23 ILE A 88 2.910 -0.260 6.669 1.00 75.53 H new ATOM 0 HD11 ILE A 88 4.487 -3.928 5.402 1.00 72.54 H new ATOM 0 HD12 ILE A 88 5.187 -3.501 6.982 1.00 72.54 H new ATOM 0 HD13 ILE A 88 3.499 -3.076 6.612 1.00 72.54 H new ATOM 1394 N ARG A 89 7.798 -0.064 6.085 1.00 45.01 N ATOM 1395 CA ARG A 89 9.151 -0.272 5.551 1.00 43.33 C ATOM 1396 C ARG A 89 9.742 -1.621 6.007 1.00 14.52 C ATOM 1397 O ARG A 89 10.437 -1.689 7.019 1.00 43.40 O ATOM 1398 CB ARG A 89 10.088 0.873 5.990 1.00 22.40 C ATOM 1399 CG ARG A 89 9.606 2.279 5.619 1.00 13.15 C ATOM 1400 CD ARG A 89 9.519 2.480 4.109 1.00 64.04 C ATOM 1401 NE ARG A 89 9.111 3.841 3.746 1.00 40.23 N ATOM 1402 CZ ARG A 89 8.280 4.120 2.776 1.00 30.30 C ATOM 1403 NH1 ARG A 89 7.661 3.172 2.154 1.00 14.53 N ATOM 1404 NH2 ARG A 89 8.030 5.349 2.457 1.00 25.23 N ATOM 0 H ARG A 89 7.691 -0.313 7.068 1.00 45.01 H new ATOM 0 HA ARG A 89 9.071 -0.282 4.464 1.00 43.33 H new ATOM 0 HB2 ARG A 89 10.218 0.823 7.071 1.00 22.40 H new ATOM 0 HB3 ARG A 89 11.069 0.711 5.544 1.00 22.40 H new ATOM 0 HG2 ARG A 89 8.627 2.454 6.064 1.00 13.15 H new ATOM 0 HG3 ARG A 89 10.286 3.018 6.043 1.00 13.15 H new ATOM 0 HD2 ARG A 89 10.488 2.263 3.660 1.00 64.04 H new ATOM 0 HD3 ARG A 89 8.808 1.767 3.691 1.00 64.04 H new ATOM 0 HE ARG A 89 9.499 4.617 4.283 1.00 40.23 H new ATOM 0 HH11 ARG A 89 7.819 2.200 2.419 1.00 14.53 H new ATOM 0 HH12 ARG A 89 7.014 3.396 1.398 1.00 14.53 H new ATOM 0 HH21 ARG A 89 8.483 6.110 2.964 1.00 25.23 H new ATOM 0 HH22 ARG A 89 7.380 5.557 1.699 1.00 25.23 H new