USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 256 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 33 THR OG1 : rot 140:sc= 0 USER MOD Set 1.2: A 56 HIS : no HD1:sc= -0.234 K(o=-0.23,f=-0.94) USER MOD Set 1.3: A 59 SER OG : rot 180:sc= 0 USER MOD Set 1.4: A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -172:sc= 1.2 (180deg=1.02) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 HIS : no HE2:sc= 0.0766 K(o=0.077,f=-3!) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 431 N PRO A 31 6.601 0.242 7.350 1.00 1.20 N ATOM 432 CA PRO A 31 6.783 0.861 6.028 1.00 1.45 C ATOM 433 C PRO A 31 6.978 -0.138 4.884 1.00 1.05 C ATOM 434 O PRO A 31 6.815 0.254 3.730 1.00 1.20 O ATOM 435 CB PRO A 31 7.984 1.804 6.159 1.00 1.84 C ATOM 436 CG PRO A 31 8.797 1.175 7.282 1.00 1.41 C ATOM 437 CD PRO A 31 7.710 0.640 8.205 1.00 1.05 C ATOM 0 HA PRO A 31 5.871 1.391 5.753 1.00 1.45 H new ATOM 0 HB2 PRO A 31 8.554 1.861 5.232 1.00 1.84 H new ATOM 0 HB3 PRO A 31 7.674 2.819 6.406 1.00 1.84 H new ATOM 0 HG2 PRO A 31 9.449 0.381 6.917 1.00 1.41 H new ATOM 0 HG3 PRO A 31 9.433 1.905 7.782 1.00 1.41 H new ATOM 0 HD2 PRO A 31 8.076 -0.207 8.785 1.00 1.05 H new ATOM 0 HD3 PRO A 31 7.396 1.403 8.918 1.00 1.05 H new ATOM 445 N GLU A 32 7.230 -1.428 5.143 1.00 0.64 N ATOM 446 CA GLU A 32 7.194 -2.438 4.077 1.00 0.53 C ATOM 447 C GLU A 32 5.861 -2.439 3.302 1.00 0.46 C ATOM 448 O GLU A 32 5.856 -2.722 2.104 1.00 0.44 O ATOM 449 CB GLU A 32 7.524 -3.836 4.622 1.00 0.66 C ATOM 450 CG GLU A 32 6.402 -4.524 5.420 1.00 1.98 C ATOM 451 CD GLU A 32 6.766 -5.985 5.700 1.00 2.58 C ATOM 452 OE1 GLU A 32 6.637 -6.838 4.781 1.00 3.75 O ATOM 453 OE2 GLU A 32 7.232 -6.295 6.824 1.00 2.90 O ATOM 0 H GLU A 32 7.458 -1.793 6.068 1.00 0.64 H new ATOM 0 HA GLU A 32 7.968 -2.162 3.361 1.00 0.53 H new ATOM 0 HB2 GLU A 32 7.794 -4.478 3.784 1.00 0.66 H new ATOM 0 HB3 GLU A 32 8.404 -3.758 5.261 1.00 0.66 H new ATOM 0 HG2 GLU A 32 6.239 -3.996 6.360 1.00 1.98 H new ATOM 0 HG3 GLU A 32 5.467 -4.476 4.861 1.00 1.98 H new ATOM 460 N THR A 33 4.752 -2.060 3.953 1.00 0.55 N ATOM 461 CA THR A 33 3.429 -1.916 3.319 1.00 0.62 C ATOM 462 C THR A 33 3.389 -0.721 2.362 1.00 0.68 C ATOM 463 O THR A 33 2.960 -0.857 1.220 1.00 0.62 O ATOM 464 CB THR A 33 2.309 -1.777 4.365 1.00 0.78 C ATOM 465 OG1 THR A 33 2.509 -0.645 5.185 1.00 0.86 O ATOM 466 CG2 THR A 33 2.193 -2.996 5.278 1.00 0.81 C ATOM 0 H THR A 33 4.746 -1.841 4.949 1.00 0.55 H new ATOM 0 HA THR A 33 3.260 -2.828 2.747 1.00 0.62 H new ATOM 0 HB THR A 33 1.390 -1.677 3.787 1.00 0.78 H new ATOM 0 HG1 THR A 33 1.649 -0.204 5.349 1.00 0.86 H new ATOM 0 HG21 THR A 33 1.386 -2.839 5.994 1.00 0.81 H new ATOM 0 HG22 THR A 33 1.979 -3.881 4.678 1.00 0.81 H new ATOM 0 HG23 THR A 33 3.131 -3.140 5.814 1.00 0.81 H new ATOM 474 N LYS A 34 3.924 0.435 2.779 1.00 0.87 N ATOM 475 CA LYS A 34 4.132 1.634 1.948 1.00 1.02 C ATOM 476 C LYS A 34 5.014 1.319 0.734 1.00 0.93 C ATOM 477 O LYS A 34 4.633 1.615 -0.396 1.00 0.93 O ATOM 478 CB LYS A 34 4.706 2.748 2.854 1.00 1.26 C ATOM 479 CG LYS A 34 5.610 3.790 2.195 1.00 1.45 C ATOM 480 CD LYS A 34 4.897 4.684 1.176 1.00 2.79 C ATOM 481 CE LYS A 34 5.933 5.660 0.612 1.00 3.16 C ATOM 482 NZ LYS A 34 5.439 6.384 -0.580 1.00 4.13 N ATOM 0 H LYS A 34 4.236 0.568 3.741 1.00 0.87 H new ATOM 0 HA LYS A 34 3.189 1.984 1.529 1.00 1.02 H new ATOM 0 HB2 LYS A 34 3.869 3.271 3.317 1.00 1.26 H new ATOM 0 HB3 LYS A 34 5.269 2.273 3.658 1.00 1.26 H new ATOM 0 HG2 LYS A 34 6.047 4.419 2.971 1.00 1.45 H new ATOM 0 HG3 LYS A 34 6.434 3.278 1.699 1.00 1.45 H new ATOM 0 HD2 LYS A 34 4.462 4.083 0.377 1.00 2.79 H new ATOM 0 HD3 LYS A 34 4.078 5.226 1.649 1.00 2.79 H new ATOM 0 HE2 LYS A 34 6.207 6.380 1.383 1.00 3.16 H new ATOM 0 HE3 LYS A 34 6.839 5.113 0.351 1.00 3.16 H new ATOM 0 HZ1 LYS A 34 6.218 6.928 -1.003 1.00 4.13 H new ATOM 0 HZ2 LYS A 34 5.076 5.701 -1.275 1.00 4.13 H new ATOM 0 HZ3 LYS A 34 4.675 7.032 -0.301 1.00 4.13 H new ATOM 496 N LYS A 35 6.147 0.645 0.939 1.00 0.88 N ATOM 497 CA LYS A 35 7.063 0.233 -0.141 1.00 0.88 C ATOM 498 C LYS A 35 6.395 -0.745 -1.116 1.00 0.66 C ATOM 499 O LYS A 35 6.553 -0.608 -2.331 1.00 0.71 O ATOM 500 CB LYS A 35 8.338 -0.354 0.489 1.00 1.03 C ATOM 501 CG LYS A 35 9.444 0.676 0.781 1.00 1.47 C ATOM 502 CD LYS A 35 9.004 1.910 1.589 1.00 1.74 C ATOM 503 CE LYS A 35 10.209 2.718 2.075 1.00 2.30 C ATOM 504 NZ LYS A 35 10.829 3.522 1.002 1.00 2.79 N ATOM 0 H LYS A 35 6.463 0.364 1.867 1.00 0.88 H new ATOM 0 HA LYS A 35 7.332 1.105 -0.738 1.00 0.88 H new ATOM 0 HB2 LYS A 35 8.070 -0.853 1.420 1.00 1.03 H new ATOM 0 HB3 LYS A 35 8.738 -1.117 -0.178 1.00 1.03 H new ATOM 0 HG2 LYS A 35 10.248 0.177 1.322 1.00 1.47 H new ATOM 0 HG3 LYS A 35 9.861 1.014 -0.168 1.00 1.47 H new ATOM 0 HD2 LYS A 35 8.365 2.542 0.972 1.00 1.74 H new ATOM 0 HD3 LYS A 35 8.408 1.593 2.445 1.00 1.74 H new ATOM 0 HE2 LYS A 35 9.896 3.379 2.883 1.00 2.30 H new ATOM 0 HE3 LYS A 35 10.953 2.038 2.490 1.00 2.30 H new ATOM 0 HZ1 LYS A 35 11.639 4.048 1.387 1.00 2.79 H new ATOM 0 HZ2 LYS A 35 11.155 2.893 0.241 1.00 2.79 H new ATOM 0 HZ3 LYS A 35 10.130 4.192 0.622 1.00 2.79 H new ATOM 518 N ALA A 36 5.570 -1.662 -0.607 1.00 0.50 N ATOM 519 CA ALA A 36 4.753 -2.561 -1.427 1.00 0.41 C ATOM 520 C ALA A 36 3.655 -1.816 -2.212 1.00 0.37 C ATOM 521 O ALA A 36 3.318 -2.218 -3.329 1.00 0.34 O ATOM 522 CB ALA A 36 4.164 -3.652 -0.524 1.00 0.40 C ATOM 0 H ALA A 36 5.449 -1.803 0.396 1.00 0.50 H new ATOM 0 HA ALA A 36 5.391 -3.017 -2.184 1.00 0.41 H new ATOM 0 HB1 ALA A 36 3.553 -4.329 -1.122 1.00 0.40 H new ATOM 0 HB2 ALA A 36 4.973 -4.212 -0.055 1.00 0.40 H new ATOM 0 HB3 ALA A 36 3.547 -3.192 0.247 1.00 0.40 H new ATOM 528 N ARG A 37 3.128 -0.714 -1.660 1.00 0.44 N ATOM 529 CA ARG A 37 2.127 0.175 -2.275 1.00 0.53 C ATOM 530 C ARG A 37 2.745 1.009 -3.401 1.00 0.67 C ATOM 531 O ARG A 37 2.149 1.103 -4.472 1.00 0.80 O ATOM 532 CB ARG A 37 1.451 1.027 -1.178 1.00 0.81 C ATOM 533 CG ARG A 37 0.055 1.578 -1.528 1.00 1.14 C ATOM 534 CD ARG A 37 0.035 2.776 -2.485 1.00 1.51 C ATOM 535 NE ARG A 37 0.799 3.915 -1.951 1.00 1.71 N ATOM 536 CZ ARG A 37 1.660 4.688 -2.637 1.00 2.52 C ATOM 537 NH1 ARG A 37 1.918 4.487 -3.939 1.00 3.81 N ATOM 538 NH2 ARG A 37 2.277 5.690 -1.997 1.00 3.10 N ATOM 0 H ARG A 37 3.400 -0.402 -0.728 1.00 0.44 H new ATOM 0 HA ARG A 37 1.347 -0.421 -2.749 1.00 0.53 H new ATOM 0 HB2 ARG A 37 1.367 0.423 -0.274 1.00 0.81 H new ATOM 0 HB3 ARG A 37 2.104 1.867 -0.941 1.00 0.81 H new ATOM 0 HG2 ARG A 37 -0.533 0.773 -1.970 1.00 1.14 H new ATOM 0 HG3 ARG A 37 -0.444 1.867 -0.603 1.00 1.14 H new ATOM 0 HD2 ARG A 37 0.451 2.479 -3.448 1.00 1.51 H new ATOM 0 HD3 ARG A 37 -0.996 3.082 -2.663 1.00 1.51 H new ATOM 0 HE ARG A 37 0.662 4.140 -0.966 1.00 1.71 H new ATOM 0 HH11 ARG A 37 1.455 3.728 -4.439 1.00 3.81 H new ATOM 0 HH12 ARG A 37 2.577 5.093 -4.428 1.00 3.81 H new ATOM 0 HH21 ARG A 37 2.090 5.855 -1.008 1.00 3.10 H new ATOM 0 HH22 ARG A 37 2.934 6.288 -2.499 1.00 3.10 H new ATOM 552 N ASP A 38 3.958 1.525 -3.215 1.00 0.69 N ATOM 553 CA ASP A 38 4.761 2.186 -4.249 1.00 0.79 C ATOM 554 C ASP A 38 5.032 1.217 -5.406 1.00 0.76 C ATOM 555 O ASP A 38 4.759 1.551 -6.558 1.00 0.85 O ATOM 556 CB ASP A 38 6.103 2.667 -3.676 1.00 0.85 C ATOM 557 CG ASP A 38 6.036 3.796 -2.644 1.00 1.83 C ATOM 558 OD1 ASP A 38 5.166 4.691 -2.746 1.00 2.48 O ATOM 559 OD2 ASP A 38 6.903 3.804 -1.736 1.00 2.80 O ATOM 0 H ASP A 38 4.428 1.495 -2.310 1.00 0.69 H new ATOM 0 HA ASP A 38 4.199 3.047 -4.611 1.00 0.79 H new ATOM 0 HB2 ASP A 38 6.604 1.814 -3.218 1.00 0.85 H new ATOM 0 HB3 ASP A 38 6.730 2.998 -4.504 1.00 0.85 H new ATOM 564 N ALA A 39 5.485 -0.005 -5.092 1.00 0.69 N ATOM 565 CA ALA A 39 5.773 -1.054 -6.067 1.00 0.70 C ATOM 566 C ALA A 39 4.521 -1.493 -6.840 1.00 0.63 C ATOM 567 O ALA A 39 4.570 -1.616 -8.060 1.00 0.76 O ATOM 568 CB ALA A 39 6.410 -2.242 -5.338 1.00 0.70 C ATOM 0 H ALA A 39 5.664 -0.293 -4.130 1.00 0.69 H new ATOM 0 HA ALA A 39 6.465 -0.656 -6.809 1.00 0.70 H new ATOM 0 HB1 ALA A 39 6.630 -3.033 -6.055 1.00 0.70 H new ATOM 0 HB2 ALA A 39 7.334 -1.921 -4.857 1.00 0.70 H new ATOM 0 HB3 ALA A 39 5.720 -2.618 -4.583 1.00 0.70 H new ATOM 574 N CYS A 40 3.381 -1.665 -6.161 1.00 0.46 N ATOM 575 CA CYS A 40 2.118 -2.002 -6.820 1.00 0.38 C ATOM 576 C CYS A 40 1.653 -0.866 -7.750 1.00 0.38 C ATOM 577 O CYS A 40 1.214 -1.120 -8.871 1.00 0.41 O ATOM 578 CB CYS A 40 1.080 -2.365 -5.749 1.00 0.34 C ATOM 579 SG CYS A 40 -0.397 -3.216 -6.372 1.00 0.39 S ATOM 0 H CYS A 40 3.310 -1.575 -5.147 1.00 0.46 H new ATOM 0 HA CYS A 40 2.255 -2.870 -7.465 1.00 0.38 H new ATOM 0 HB2 CYS A 40 1.558 -2.998 -5.001 1.00 0.34 H new ATOM 0 HB3 CYS A 40 0.768 -1.452 -5.242 1.00 0.34 H new ATOM 584 N ILE A 41 1.815 0.399 -7.345 1.00 0.43 N ATOM 585 CA ILE A 41 1.520 1.556 -8.205 1.00 0.53 C ATOM 586 C ILE A 41 2.504 1.667 -9.383 1.00 0.67 C ATOM 587 O ILE A 41 2.072 2.057 -10.468 1.00 0.75 O ATOM 588 CB ILE A 41 1.391 2.836 -7.345 1.00 0.70 C ATOM 589 CG1 ILE A 41 -0.056 3.055 -6.837 1.00 0.74 C ATOM 590 CG2 ILE A 41 1.792 4.125 -8.079 1.00 0.90 C ATOM 591 CD1 ILE A 41 -0.759 1.850 -6.204 1.00 0.78 C ATOM 0 H ILE A 41 2.153 0.651 -6.416 1.00 0.43 H new ATOM 0 HA ILE A 41 0.552 1.411 -8.685 1.00 0.53 H new ATOM 0 HB ILE A 41 2.081 2.657 -6.520 1.00 0.70 H new ATOM 0 HG12 ILE A 41 -0.040 3.862 -6.104 1.00 0.74 H new ATOM 0 HG13 ILE A 41 -0.661 3.399 -7.676 1.00 0.74 H new ATOM 0 HG21 ILE A 41 1.674 4.977 -7.409 1.00 0.90 H new ATOM 0 HG22 ILE A 41 2.832 4.054 -8.396 1.00 0.90 H new ATOM 0 HG23 ILE A 41 1.155 4.259 -8.953 1.00 0.90 H new ATOM 0 HD11 ILE A 41 -1.763 2.137 -5.891 1.00 0.78 H new ATOM 0 HD12 ILE A 41 -0.823 1.042 -6.933 1.00 0.78 H new ATOM 0 HD13 ILE A 41 -0.192 1.512 -5.337 1.00 0.78 H new ATOM 603 N ILE A 42 3.775 1.264 -9.240 1.00 0.74 N ATOM 604 CA ILE A 42 4.666 1.096 -10.416 1.00 0.88 C ATOM 605 C ILE A 42 4.148 -0.016 -11.352 1.00 0.91 C ATOM 606 O ILE A 42 3.917 0.208 -12.544 1.00 1.16 O ATOM 607 CB ILE A 42 6.141 0.866 -9.996 1.00 0.94 C ATOM 608 CG1 ILE A 42 6.777 2.085 -9.288 1.00 0.98 C ATOM 609 CG2 ILE A 42 7.024 0.465 -11.193 1.00 1.19 C ATOM 610 CD1 ILE A 42 6.874 3.381 -10.107 1.00 2.41 C ATOM 0 H ILE A 42 4.211 1.050 -8.343 1.00 0.74 H new ATOM 0 HA ILE A 42 4.647 2.029 -10.979 1.00 0.88 H new ATOM 0 HB ILE A 42 6.101 0.045 -9.280 1.00 0.94 H new ATOM 0 HG12 ILE A 42 6.202 2.294 -8.386 1.00 0.98 H new ATOM 0 HG13 ILE A 42 7.781 1.808 -8.968 1.00 0.98 H new ATOM 0 HG21 ILE A 42 8.049 0.314 -10.854 1.00 1.19 H new ATOM 0 HG22 ILE A 42 6.646 -0.459 -11.630 1.00 1.19 H new ATOM 0 HG23 ILE A 42 7.002 1.256 -11.942 1.00 1.19 H new ATOM 0 HD11 ILE A 42 7.337 4.160 -9.502 1.00 2.41 H new ATOM 0 HD12 ILE A 42 7.479 3.205 -10.996 1.00 2.41 H new ATOM 0 HD13 ILE A 42 5.875 3.699 -10.405 1.00 2.41 H new ATOM 622 N GLU A 43 3.934 -1.214 -10.812 1.00 0.77 N ATOM 623 CA GLU A 43 3.681 -2.452 -11.564 1.00 0.84 C ATOM 624 C GLU A 43 2.288 -2.545 -12.196 1.00 0.77 C ATOM 625 O GLU A 43 2.135 -3.081 -13.297 1.00 1.02 O ATOM 626 CB GLU A 43 3.854 -3.630 -10.593 1.00 0.98 C ATOM 627 CG GLU A 43 5.324 -3.918 -10.267 1.00 1.58 C ATOM 628 CD GLU A 43 5.867 -4.969 -11.227 1.00 2.17 C ATOM 629 OE1 GLU A 43 5.727 -6.175 -10.913 1.00 2.50 O ATOM 630 OE2 GLU A 43 6.412 -4.624 -12.305 1.00 3.34 O ATOM 0 H GLU A 43 3.931 -1.360 -9.802 1.00 0.77 H new ATOM 0 HA GLU A 43 4.389 -2.468 -12.393 1.00 0.84 H new ATOM 0 HB2 GLU A 43 3.317 -3.416 -9.669 1.00 0.98 H new ATOM 0 HB3 GLU A 43 3.401 -4.522 -11.026 1.00 0.98 H new ATOM 0 HG2 GLU A 43 5.910 -3.002 -10.346 1.00 1.58 H new ATOM 0 HG3 GLU A 43 5.417 -4.268 -9.239 1.00 1.58 H new ATOM 637 N LYS A 44 1.259 -2.054 -11.501 1.00 0.57 N ATOM 638 CA LYS A 44 -0.159 -2.249 -11.847 1.00 0.67 C ATOM 639 C LYS A 44 -0.950 -0.933 -11.860 1.00 0.64 C ATOM 640 O LYS A 44 -1.797 -0.746 -12.735 1.00 0.84 O ATOM 641 CB LYS A 44 -0.810 -3.266 -10.884 1.00 0.87 C ATOM 642 CG LYS A 44 0.064 -4.425 -10.363 1.00 1.29 C ATOM 643 CD LYS A 44 -0.795 -5.381 -9.521 1.00 1.40 C ATOM 644 CE LYS A 44 0.056 -6.398 -8.749 1.00 2.16 C ATOM 645 NZ LYS A 44 -0.798 -7.288 -7.928 1.00 2.68 N ATOM 0 H LYS A 44 1.388 -1.494 -10.658 1.00 0.57 H new ATOM 0 HA LYS A 44 -0.190 -2.644 -12.862 1.00 0.67 H new ATOM 0 HB2 LYS A 44 -1.186 -2.716 -10.021 1.00 0.87 H new ATOM 0 HB3 LYS A 44 -1.674 -3.699 -11.388 1.00 0.87 H new ATOM 0 HG2 LYS A 44 0.510 -4.962 -11.200 1.00 1.29 H new ATOM 0 HG3 LYS A 44 0.885 -4.033 -9.762 1.00 1.29 H new ATOM 0 HD2 LYS A 44 -1.395 -4.804 -8.818 1.00 1.40 H new ATOM 0 HD3 LYS A 44 -1.490 -5.911 -10.172 1.00 1.40 H new ATOM 0 HE2 LYS A 44 0.642 -6.994 -9.449 1.00 2.16 H new ATOM 0 HE3 LYS A 44 0.764 -5.873 -8.107 1.00 2.16 H new ATOM 0 HZ1 LYS A 44 -0.200 -7.967 -7.415 1.00 2.68 H new ATOM 0 HZ2 LYS A 44 -1.338 -6.718 -7.246 1.00 2.68 H new ATOM 0 HZ3 LYS A 44 -1.456 -7.804 -8.546 1.00 2.68 H new ATOM 659 N GLY A 45 -0.661 -0.018 -10.932 1.00 0.60 N ATOM 660 CA GLY A 45 -1.316 1.290 -10.814 1.00 0.67 C ATOM 661 C GLY A 45 -2.444 1.349 -9.780 1.00 0.71 C ATOM 662 O GLY A 45 -2.917 0.324 -9.293 1.00 0.79 O ATOM 0 H GLY A 45 0.055 -0.169 -10.221 1.00 0.60 H new ATOM 0 HA2 GLY A 45 -0.564 2.036 -10.555 1.00 0.67 H new ATOM 0 HA3 GLY A 45 -1.719 1.569 -11.788 1.00 0.67 H new ATOM 666 N GLU A 46 -2.885 2.565 -9.437 1.00 0.83 N ATOM 667 CA GLU A 46 -3.834 2.817 -8.330 1.00 0.98 C ATOM 668 C GLU A 46 -5.117 1.969 -8.426 1.00 0.97 C ATOM 669 O GLU A 46 -5.540 1.350 -7.447 1.00 1.17 O ATOM 670 CB GLU A 46 -4.217 4.309 -8.281 1.00 1.24 C ATOM 671 CG GLU A 46 -3.036 5.239 -7.974 1.00 1.45 C ATOM 672 CD GLU A 46 -3.487 6.702 -7.883 1.00 2.19 C ATOM 673 OE1 GLU A 46 -3.579 7.378 -8.936 1.00 3.26 O ATOM 674 OE2 GLU A 46 -3.715 7.221 -6.758 1.00 2.76 O ATOM 0 H GLU A 46 -2.594 3.415 -9.921 1.00 0.83 H new ATOM 0 HA GLU A 46 -3.317 2.526 -7.415 1.00 0.98 H new ATOM 0 HB2 GLU A 46 -4.654 4.595 -9.238 1.00 1.24 H new ATOM 0 HB3 GLU A 46 -4.988 4.453 -7.524 1.00 1.24 H new ATOM 0 HG2 GLU A 46 -2.570 4.941 -7.035 1.00 1.45 H new ATOM 0 HG3 GLU A 46 -2.279 5.137 -8.751 1.00 1.45 H new ATOM 681 N GLU A 47 -5.694 1.870 -9.627 1.00 0.87 N ATOM 682 CA GLU A 47 -6.926 1.118 -9.912 1.00 0.97 C ATOM 683 C GLU A 47 -6.717 -0.389 -10.161 1.00 0.95 C ATOM 684 O GLU A 47 -7.618 -1.062 -10.665 1.00 1.63 O ATOM 685 CB GLU A 47 -7.736 1.817 -11.018 1.00 1.27 C ATOM 686 CG GLU A 47 -6.996 1.882 -12.359 1.00 1.90 C ATOM 687 CD GLU A 47 -7.862 2.491 -13.466 1.00 2.71 C ATOM 688 OE1 GLU A 47 -8.332 3.645 -13.308 1.00 3.46 O ATOM 689 OE2 GLU A 47 -8.007 1.849 -14.534 1.00 3.39 O ATOM 0 H GLU A 47 -5.307 2.324 -10.455 1.00 0.87 H new ATOM 0 HA GLU A 47 -7.520 1.134 -8.998 1.00 0.97 H new ATOM 0 HB2 GLU A 47 -8.680 1.290 -11.156 1.00 1.27 H new ATOM 0 HB3 GLU A 47 -7.980 2.829 -10.696 1.00 1.27 H new ATOM 0 HG2 GLU A 47 -6.088 2.473 -12.243 1.00 1.90 H new ATOM 0 HG3 GLU A 47 -6.688 0.878 -12.651 1.00 1.90 H new ATOM 696 N HIS A 48 -5.547 -0.934 -9.817 1.00 0.71 N ATOM 697 CA HIS A 48 -5.256 -2.377 -9.781 1.00 0.76 C ATOM 698 C HIS A 48 -4.711 -2.837 -8.408 1.00 0.63 C ATOM 699 O HIS A 48 -4.312 -3.996 -8.257 1.00 0.79 O ATOM 700 CB HIS A 48 -4.253 -2.732 -10.891 1.00 0.90 C ATOM 701 CG HIS A 48 -4.682 -2.531 -12.325 1.00 1.24 C ATOM 702 ND1 HIS A 48 -5.834 -1.940 -12.790 1.00 1.49 N ATOM 703 CD2 HIS A 48 -3.936 -2.865 -13.421 1.00 2.78 C ATOM 704 CE1 HIS A 48 -5.764 -1.877 -14.129 1.00 1.50 C ATOM 705 NE2 HIS A 48 -4.623 -2.441 -14.566 1.00 2.55 N ATOM 0 H HIS A 48 -4.745 -0.365 -9.545 1.00 0.71 H new ATOM 0 HA HIS A 48 -6.196 -2.903 -9.945 1.00 0.76 H new ATOM 0 HB2 HIS A 48 -3.351 -2.143 -10.727 1.00 0.90 H new ATOM 0 HB3 HIS A 48 -3.977 -3.779 -10.769 1.00 0.90 H new ATOM 0 HD1 HIS A 48 -6.608 -1.607 -12.216 1.00 1.49 H new ATOM 0 HD2 HIS A 48 -2.981 -3.369 -13.407 1.00 2.78 H new ATOM 0 HE1 HIS A 48 -6.517 -1.436 -14.766 1.00 1.50 H new ATOM 713 N CYS A 49 -4.661 -1.942 -7.413 1.00 0.51 N ATOM 714 CA CYS A 49 -3.951 -2.129 -6.140 1.00 0.45 C ATOM 715 C CYS A 49 -4.830 -1.904 -4.897 1.00 0.47 C ATOM 716 O CYS A 49 -4.317 -1.540 -3.838 1.00 0.43 O ATOM 717 CB CYS A 49 -2.703 -1.238 -6.148 1.00 0.40 C ATOM 718 SG CYS A 49 -1.460 -1.779 -7.342 1.00 0.35 S ATOM 0 H CYS A 49 -5.129 -1.038 -7.473 1.00 0.51 H new ATOM 0 HA CYS A 49 -3.656 -3.176 -6.062 1.00 0.45 H new ATOM 0 HB2 CYS A 49 -2.996 -0.213 -6.376 1.00 0.40 H new ATOM 0 HB3 CYS A 49 -2.262 -1.230 -5.151 1.00 0.40 H new ATOM 723 N GLY A 50 -6.151 -2.089 -5.009 1.00 0.56 N ATOM 724 CA GLY A 50 -7.116 -1.727 -3.963 1.00 0.57 C ATOM 725 C GLY A 50 -6.844 -2.367 -2.603 1.00 0.44 C ATOM 726 O GLY A 50 -6.793 -1.665 -1.597 1.00 0.44 O ATOM 0 H GLY A 50 -6.585 -2.498 -5.837 1.00 0.56 H new ATOM 0 HA2 GLY A 50 -7.118 -0.643 -3.847 1.00 0.57 H new ATOM 0 HA3 GLY A 50 -8.115 -2.014 -4.292 1.00 0.57 H new ATOM 730 N HIS A 51 -6.564 -3.671 -2.565 1.00 0.48 N ATOM 731 CA HIS A 51 -6.257 -4.374 -1.316 1.00 0.47 C ATOM 732 C HIS A 51 -4.866 -4.021 -0.759 1.00 0.46 C ATOM 733 O HIS A 51 -4.665 -4.052 0.455 1.00 0.48 O ATOM 734 CB HIS A 51 -6.412 -5.884 -1.527 1.00 0.71 C ATOM 735 CG HIS A 51 -7.847 -6.325 -1.669 1.00 1.51 C ATOM 736 ND1 HIS A 51 -8.572 -6.988 -0.711 1.00 2.34 N ATOM 737 CD2 HIS A 51 -8.659 -6.188 -2.764 1.00 2.83 C ATOM 738 CE1 HIS A 51 -9.776 -7.285 -1.219 1.00 3.06 C ATOM 739 NE2 HIS A 51 -9.881 -6.810 -2.473 1.00 3.46 N ATOM 0 H HIS A 51 -6.543 -4.267 -3.393 1.00 0.48 H new ATOM 0 HA HIS A 51 -6.970 -4.042 -0.561 1.00 0.47 H new ATOM 0 HB2 HIS A 51 -5.860 -6.177 -2.420 1.00 0.71 H new ATOM 0 HB3 HIS A 51 -5.960 -6.409 -0.686 1.00 0.71 H new ATOM 0 HD2 HIS A 51 -8.403 -5.689 -3.687 1.00 2.83 H new ATOM 0 HE1 HIS A 51 -10.550 -7.827 -0.697 1.00 3.06 H new ATOM 0 HE2 HIS A 51 -10.690 -6.887 -3.090 1.00 3.46 H new ATOM 747 N LEU A 52 -3.913 -3.628 -1.612 1.00 0.56 N ATOM 748 CA LEU A 52 -2.608 -3.116 -1.179 1.00 0.65 C ATOM 749 C LEU A 52 -2.750 -1.719 -0.538 1.00 0.61 C ATOM 750 O LEU A 52 -2.207 -1.454 0.534 1.00 0.64 O ATOM 751 CB LEU A 52 -1.648 -3.117 -2.391 1.00 0.84 C ATOM 752 CG LEU A 52 -0.166 -3.382 -2.065 1.00 0.63 C ATOM 753 CD1 LEU A 52 0.340 -2.532 -0.905 1.00 0.74 C ATOM 754 CD2 LEU A 52 0.094 -4.853 -1.743 1.00 1.01 C ATOM 0 H LEU A 52 -4.026 -3.656 -2.625 1.00 0.56 H new ATOM 0 HA LEU A 52 -2.189 -3.762 -0.407 1.00 0.65 H new ATOM 0 HB2 LEU A 52 -1.987 -3.873 -3.099 1.00 0.84 H new ATOM 0 HB3 LEU A 52 -1.724 -2.153 -2.893 1.00 0.84 H new ATOM 0 HG LEU A 52 0.380 -3.105 -2.967 1.00 0.63 H new ATOM 0 HD11 LEU A 52 1.390 -2.759 -0.718 1.00 0.74 H new ATOM 0 HD12 LEU A 52 0.236 -1.476 -1.155 1.00 0.74 H new ATOM 0 HD13 LEU A 52 -0.244 -2.752 -0.011 1.00 0.74 H new ATOM 0 HD21 LEU A 52 1.151 -4.995 -1.519 1.00 1.01 H new ATOM 0 HD22 LEU A 52 -0.502 -5.147 -0.879 1.00 1.01 H new ATOM 0 HD23 LEU A 52 -0.181 -5.467 -2.600 1.00 1.01 H new ATOM 766 N ILE A 53 -3.540 -0.843 -1.160 1.00 0.60 N ATOM 767 CA ILE A 53 -3.917 0.480 -0.638 1.00 0.65 C ATOM 768 C ILE A 53 -4.650 0.339 0.705 1.00 0.58 C ATOM 769 O ILE A 53 -4.321 1.032 1.668 1.00 0.68 O ATOM 770 CB ILE A 53 -4.756 1.209 -1.710 1.00 0.74 C ATOM 771 CG1 ILE A 53 -3.825 1.667 -2.855 1.00 0.82 C ATOM 772 CG2 ILE A 53 -5.552 2.394 -1.139 1.00 0.86 C ATOM 773 CD1 ILE A 53 -4.598 1.926 -4.146 1.00 0.86 C ATOM 0 H ILE A 53 -3.951 -1.038 -2.073 1.00 0.60 H new ATOM 0 HA ILE A 53 -3.031 1.082 -0.435 1.00 0.65 H new ATOM 0 HB ILE A 53 -5.497 0.507 -2.093 1.00 0.74 H new ATOM 0 HG12 ILE A 53 -3.302 2.575 -2.556 1.00 0.82 H new ATOM 0 HG13 ILE A 53 -3.066 0.905 -3.033 1.00 0.82 H new ATOM 0 HG21 ILE A 53 -6.122 2.868 -1.938 1.00 0.86 H new ATOM 0 HG22 ILE A 53 -6.235 2.036 -0.369 1.00 0.86 H new ATOM 0 HG23 ILE A 53 -4.864 3.119 -0.705 1.00 0.86 H new ATOM 0 HD11 ILE A 53 -3.907 2.246 -4.926 1.00 0.86 H new ATOM 0 HD12 ILE A 53 -5.100 1.011 -4.459 1.00 0.86 H new ATOM 0 HD13 ILE A 53 -5.340 2.707 -3.976 1.00 0.86 H new ATOM 785 N GLU A 54 -5.588 -0.605 0.793 1.00 0.47 N ATOM 786 CA GLU A 54 -6.327 -0.944 2.017 1.00 0.49 C ATOM 787 C GLU A 54 -5.387 -1.416 3.146 1.00 0.46 C ATOM 788 O GLU A 54 -5.500 -0.974 4.294 1.00 0.51 O ATOM 789 CB GLU A 54 -7.365 -2.028 1.679 1.00 0.56 C ATOM 790 CG GLU A 54 -8.378 -2.275 2.799 1.00 0.70 C ATOM 791 CD GLU A 54 -9.226 -3.519 2.514 1.00 0.99 C ATOM 792 OE1 GLU A 54 -9.974 -3.573 1.508 1.00 1.68 O ATOM 793 OE2 GLU A 54 -9.206 -4.464 3.335 1.00 1.97 O ATOM 0 H GLU A 54 -5.865 -1.173 -0.007 1.00 0.47 H new ATOM 0 HA GLU A 54 -6.829 -0.049 2.385 1.00 0.49 H new ATOM 0 HB2 GLU A 54 -7.899 -1.738 0.774 1.00 0.56 H new ATOM 0 HB3 GLU A 54 -6.846 -2.960 1.458 1.00 0.56 H new ATOM 0 HG2 GLU A 54 -7.854 -2.398 3.747 1.00 0.70 H new ATOM 0 HG3 GLU A 54 -9.027 -1.406 2.904 1.00 0.70 H new ATOM 800 N ALA A 55 -4.420 -2.275 2.814 1.00 0.43 N ATOM 801 CA ALA A 55 -3.431 -2.787 3.755 1.00 0.48 C ATOM 802 C ALA A 55 -2.462 -1.698 4.247 1.00 0.57 C ATOM 803 O ALA A 55 -2.178 -1.629 5.447 1.00 0.60 O ATOM 804 CB ALA A 55 -2.689 -3.949 3.085 1.00 0.56 C ATOM 0 H ALA A 55 -4.304 -2.638 1.868 1.00 0.43 H new ATOM 0 HA ALA A 55 -3.942 -3.140 4.650 1.00 0.48 H new ATOM 0 HB1 ALA A 55 -1.943 -4.348 3.772 1.00 0.56 H new ATOM 0 HB2 ALA A 55 -3.400 -4.733 2.825 1.00 0.56 H new ATOM 0 HB3 ALA A 55 -2.196 -3.593 2.181 1.00 0.56 H new ATOM 810 N HIS A 56 -1.992 -0.818 3.356 1.00 0.69 N ATOM 811 CA HIS A 56 -1.140 0.316 3.721 1.00 0.81 C ATOM 812 C HIS A 56 -1.875 1.304 4.640 1.00 0.82 C ATOM 813 O HIS A 56 -1.336 1.685 5.685 1.00 0.87 O ATOM 814 CB HIS A 56 -0.619 1.005 2.450 1.00 0.85 C ATOM 815 CG HIS A 56 0.126 2.285 2.742 1.00 1.04 C ATOM 816 ND1 HIS A 56 -0.130 3.524 2.196 1.00 1.39 N ATOM 817 CD2 HIS A 56 1.085 2.465 3.703 1.00 1.86 C ATOM 818 CE1 HIS A 56 0.646 4.422 2.825 1.00 2.11 C ATOM 819 NE2 HIS A 56 1.407 3.826 3.755 1.00 2.54 N ATOM 0 H HIS A 56 -2.194 -0.874 2.358 1.00 0.69 H new ATOM 0 HA HIS A 56 -0.287 -0.059 4.287 1.00 0.81 H new ATOM 0 HB2 HIS A 56 0.040 0.321 1.915 1.00 0.85 H new ATOM 0 HB3 HIS A 56 -1.459 1.221 1.789 1.00 0.85 H new ATOM 0 HD2 HIS A 56 1.519 1.689 4.316 1.00 1.86 H new ATOM 0 HE1 HIS A 56 0.656 5.481 2.611 1.00 2.11 H new ATOM 0 HE2 HIS A 56 2.083 4.274 4.374 1.00 2.54 H new ATOM 827 N LYS A 57 -3.123 1.675 4.317 1.00 0.80 N ATOM 828 CA LYS A 57 -3.887 2.620 5.144 1.00 0.89 C ATOM 829 C LYS A 57 -4.292 2.041 6.493 1.00 0.82 C ATOM 830 O LYS A 57 -4.258 2.770 7.472 1.00 0.89 O ATOM 831 CB LYS A 57 -5.059 3.220 4.363 1.00 0.97 C ATOM 832 CG LYS A 57 -6.244 2.264 4.180 1.00 0.87 C ATOM 833 CD LYS A 57 -7.379 2.854 3.341 1.00 1.21 C ATOM 834 CE LYS A 57 -6.885 3.320 1.967 1.00 2.56 C ATOM 835 NZ LYS A 57 -7.998 3.767 1.104 1.00 2.67 N ATOM 0 H LYS A 57 -3.622 1.337 3.494 1.00 0.80 H new ATOM 0 HA LYS A 57 -3.218 3.445 5.388 1.00 0.89 H new ATOM 0 HB2 LYS A 57 -5.405 4.116 4.879 1.00 0.97 H new ATOM 0 HB3 LYS A 57 -4.705 3.534 3.381 1.00 0.97 H new ATOM 0 HG2 LYS A 57 -5.892 1.347 3.707 1.00 0.87 H new ATOM 0 HG3 LYS A 57 -6.633 1.988 5.160 1.00 0.87 H new ATOM 0 HD2 LYS A 57 -8.162 2.107 3.212 1.00 1.21 H new ATOM 0 HD3 LYS A 57 -7.825 3.695 3.872 1.00 1.21 H new ATOM 0 HE2 LYS A 57 -6.174 4.136 2.094 1.00 2.56 H new ATOM 0 HE3 LYS A 57 -6.351 2.505 1.478 1.00 2.56 H new ATOM 0 HZ1 LYS A 57 -7.622 4.074 0.184 1.00 2.67 H new ATOM 0 HZ2 LYS A 57 -8.664 2.981 0.961 1.00 2.67 H new ATOM 0 HZ3 LYS A 57 -8.492 4.561 1.559 1.00 2.67 H new ATOM 849 N GLU A 58 -4.567 0.739 6.591 1.00 0.74 N ATOM 850 CA GLU A 58 -4.643 0.062 7.903 1.00 0.85 C ATOM 851 C GLU A 58 -3.342 0.207 8.690 1.00 0.89 C ATOM 852 O GLU A 58 -3.362 0.572 9.873 1.00 1.04 O ATOM 853 CB GLU A 58 -4.899 -1.442 7.745 1.00 1.18 C ATOM 854 CG GLU A 58 -6.372 -1.727 7.510 1.00 1.38 C ATOM 855 CD GLU A 58 -6.659 -3.228 7.359 1.00 1.88 C ATOM 856 OE1 GLU A 58 -5.731 -4.074 7.317 1.00 3.30 O ATOM 857 OE2 GLU A 58 -7.853 -3.606 7.358 1.00 1.71 O ATOM 0 H GLU A 58 -4.740 0.131 5.791 1.00 0.74 H new ATOM 0 HA GLU A 58 -5.466 0.540 8.434 1.00 0.85 H new ATOM 0 HB2 GLU A 58 -4.314 -1.827 6.910 1.00 1.18 H new ATOM 0 HB3 GLU A 58 -4.563 -1.967 8.639 1.00 1.18 H new ATOM 0 HG2 GLU A 58 -6.954 -1.330 8.342 1.00 1.38 H new ATOM 0 HG3 GLU A 58 -6.702 -1.204 6.612 1.00 1.38 H new ATOM 864 N SER A 59 -2.213 -0.064 8.027 1.00 0.85 N ATOM 865 CA SER A 59 -0.895 -0.030 8.654 1.00 0.93 C ATOM 866 C SER A 59 -0.573 1.344 9.239 1.00 1.03 C ATOM 867 O SER A 59 -0.061 1.419 10.352 1.00 1.20 O ATOM 868 CB SER A 59 0.183 -0.447 7.652 1.00 0.98 C ATOM 869 OG SER A 59 1.190 -1.154 8.345 1.00 1.51 O ATOM 0 H SER A 59 -2.191 -0.313 7.038 1.00 0.85 H new ATOM 0 HA SER A 59 -0.910 -0.741 9.480 1.00 0.93 H new ATOM 0 HB2 SER A 59 -0.248 -1.072 6.870 1.00 0.98 H new ATOM 0 HB3 SER A 59 0.605 0.431 7.163 1.00 0.98 H new ATOM 0 HG SER A 59 1.888 -1.430 7.715 1.00 1.51 H new ATOM 875 N MET A 60 -0.910 2.431 8.542 1.00 1.02 N ATOM 876 CA MET A 60 -0.709 3.790 9.060 1.00 1.18 C ATOM 877 C MET A 60 -1.870 4.306 9.921 1.00 1.24 C ATOM 878 O MET A 60 -1.633 5.152 10.784 1.00 1.36 O ATOM 879 CB MET A 60 -0.338 4.757 7.932 1.00 1.41 C ATOM 880 CG MET A 60 0.884 4.306 7.123 1.00 1.98 C ATOM 881 SD MET A 60 2.291 3.639 8.066 1.00 1.89 S ATOM 882 CE MET A 60 3.137 2.699 6.769 1.00 2.54 C ATOM 0 H MET A 60 -1.326 2.398 7.611 1.00 1.02 H new ATOM 0 HA MET A 60 0.136 3.735 9.746 1.00 1.18 H new ATOM 0 HB2 MET A 60 -1.190 4.865 7.261 1.00 1.41 H new ATOM 0 HB3 MET A 60 -0.141 5.741 8.357 1.00 1.41 H new ATOM 0 HG2 MET A 60 0.560 3.545 6.413 1.00 1.98 H new ATOM 0 HG3 MET A 60 1.238 5.156 6.540 1.00 1.98 H new ATOM 0 HE1 MET A 60 4.026 2.225 7.184 1.00 2.54 H new ATOM 0 HE2 MET A 60 2.467 1.933 6.379 1.00 2.54 H new ATOM 0 HE3 MET A 60 3.428 3.372 5.963 1.00 2.54 H new ATOM 892 N ARG A 61 -3.094 3.762 9.803 1.00 1.21 N ATOM 893 CA ARG A 61 -4.177 4.027 10.771 1.00 1.34 C ATOM 894 C ARG A 61 -3.805 3.517 12.162 1.00 1.30 C ATOM 895 O ARG A 61 -4.132 4.168 13.153 1.00 1.46 O ATOM 896 CB ARG A 61 -5.495 3.444 10.237 1.00 1.37 C ATOM 897 CG ARG A 61 -6.705 3.623 11.173 1.00 1.50 C ATOM 898 CD ARG A 61 -6.941 2.426 12.105 1.00 1.75 C ATOM 899 NE ARG A 61 -7.362 1.235 11.350 1.00 2.24 N ATOM 900 CZ ARG A 61 -7.472 -0.008 11.850 1.00 3.27 C ATOM 901 NH1 ARG A 61 -7.185 -0.281 13.132 1.00 4.02 N ATOM 902 NH2 ARG A 61 -7.883 -0.998 11.047 1.00 4.25 N ATOM 0 H ARG A 61 -3.360 3.134 9.045 1.00 1.21 H new ATOM 0 HA ARG A 61 -4.321 5.102 10.882 1.00 1.34 H new ATOM 0 HB2 ARG A 61 -5.722 3.912 9.279 1.00 1.37 H new ATOM 0 HB3 ARG A 61 -5.355 2.380 10.046 1.00 1.37 H new ATOM 0 HG2 ARG A 61 -6.558 4.519 11.776 1.00 1.50 H new ATOM 0 HG3 ARG A 61 -7.599 3.786 10.571 1.00 1.50 H new ATOM 0 HD2 ARG A 61 -6.027 2.206 12.656 1.00 1.75 H new ATOM 0 HD3 ARG A 61 -7.703 2.681 12.841 1.00 1.75 H new ATOM 0 HE ARG A 61 -7.590 1.364 10.364 1.00 2.24 H new ATOM 0 HH11 ARG A 61 -6.874 0.464 13.755 1.00 4.02 H new ATOM 0 HH12 ARG A 61 -7.278 -1.234 13.484 1.00 4.02 H new ATOM 0 HH21 ARG A 61 -8.107 -0.803 10.071 1.00 4.25 H new ATOM 0 HH22 ARG A 61 -7.972 -1.947 11.411 1.00 4.25 H new ATOM 916 N ALA A 62 -3.048 2.422 12.245 1.00 1.14 N ATOM 917 CA ALA A 62 -2.462 1.955 13.509 1.00 1.16 C ATOM 918 C ALA A 62 -1.442 2.925 14.155 1.00 1.24 C ATOM 919 O ALA A 62 -1.117 2.742 15.328 1.00 1.31 O ATOM 920 CB ALA A 62 -1.852 0.569 13.289 1.00 1.13 C ATOM 0 H ALA A 62 -2.823 1.834 11.443 1.00 1.14 H new ATOM 0 HA ALA A 62 -3.275 1.908 14.234 1.00 1.16 H new ATOM 0 HB1 ALA A 62 -1.414 0.212 14.221 1.00 1.13 H new ATOM 0 HB2 ALA A 62 -2.629 -0.123 12.965 1.00 1.13 H new ATOM 0 HB3 ALA A 62 -1.078 0.629 12.524 1.00 1.13 H new ATOM 926 N LEU A 63 -0.951 3.948 13.432 1.00 1.30 N ATOM 927 CA LEU A 63 -0.070 5.002 13.969 1.00 1.46 C ATOM 928 C LEU A 63 -0.752 6.384 14.042 1.00 1.89 C ATOM 929 O LEU A 63 -0.153 7.365 14.495 1.00 2.26 O ATOM 930 CB LEU A 63 1.247 5.073 13.169 1.00 1.39 C ATOM 931 CG LEU A 63 2.236 3.899 13.292 1.00 1.28 C ATOM 932 CD1 LEU A 63 2.471 3.434 14.729 1.00 1.51 C ATOM 933 CD2 LEU A 63 1.805 2.702 12.461 1.00 1.11 C ATOM 0 H LEU A 63 -1.159 4.068 12.441 1.00 1.30 H new ATOM 0 HA LEU A 63 0.158 4.722 14.997 1.00 1.46 H new ATOM 0 HB2 LEU A 63 0.991 5.184 12.115 1.00 1.39 H new ATOM 0 HB3 LEU A 63 1.770 5.982 13.468 1.00 1.39 H new ATOM 0 HG LEU A 63 3.175 4.300 12.911 1.00 1.28 H new ATOM 0 HD11 LEU A 63 3.179 2.605 14.732 1.00 1.51 H new ATOM 0 HD12 LEU A 63 2.875 4.258 15.317 1.00 1.51 H new ATOM 0 HD13 LEU A 63 1.527 3.107 15.164 1.00 1.51 H new ATOM 0 HD21 LEU A 63 2.531 1.898 12.578 1.00 1.11 H new ATOM 0 HD22 LEU A 63 0.827 2.359 12.797 1.00 1.11 H new ATOM 0 HD23 LEU A 63 1.748 2.990 11.411 1.00 1.11 H new