USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 132 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 Single : B 4 THR OG1 : rot -26:sc= 0.0492 USER MOD Single : B 7 HIS :FLIP no HD1:sc= -0.362 F(o=-1.3,f=-0.36) USER MOD Single : B 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 535 N THR B 4 2.523 3.564 4.691 1.00 0.00 N ATOM 536 CA THR B 4 1.386 4.463 4.910 1.00 0.00 C ATOM 537 C THR B 4 1.248 5.536 3.842 1.00 0.00 C ATOM 538 O THR B 4 0.119 5.833 3.457 1.00 0.00 O ATOM 539 CB THR B 4 1.282 5.099 6.313 1.00 0.00 C ATOM 540 OG1 THR B 4 2.523 5.640 6.764 1.00 0.00 O ATOM 541 CG2 THR B 4 0.737 4.071 7.341 1.00 0.00 C ATOM 0 HA THR B 4 0.544 3.775 4.833 1.00 0.00 H new ATOM 0 HB THR B 4 0.581 5.930 6.230 1.00 0.00 H new ATOM 0 HG1 THR B 4 3.263 5.166 6.331 1.00 0.00 H new ATOM 0 HG21 THR B 4 0.671 4.539 8.323 1.00 0.00 H new ATOM 0 HG22 THR B 4 -0.253 3.737 7.031 1.00 0.00 H new ATOM 0 HG23 THR B 4 1.410 3.215 7.391 1.00 0.00 H new ATOM 549 N ARG B 5 2.370 6.126 3.332 1.00 0.00 N ATOM 550 CA ARG B 5 2.400 7.153 2.300 1.00 0.00 C ATOM 551 C ARG B 5 1.695 6.685 1.016 1.00 0.00 C ATOM 552 O ARG B 5 0.806 7.396 0.535 1.00 0.00 O ATOM 553 CB ARG B 5 3.852 7.683 2.098 1.00 0.00 C ATOM 554 CG ARG B 5 3.943 9.039 1.357 1.00 0.00 C ATOM 555 CD ARG B 5 5.318 9.721 1.469 1.00 0.00 C ATOM 556 NE ARG B 5 5.296 11.004 0.674 1.00 0.00 N ATOM 557 CZ ARG B 5 6.099 12.096 0.894 1.00 0.00 C ATOM 558 NH1 ARG B 5 7.050 12.141 1.875 1.00 0.00 N ATOM 559 NH2 ARG B 5 5.934 13.193 0.093 1.00 0.00 N ATOM 0 H ARG B 5 3.304 5.874 3.656 1.00 0.00 H new ATOM 0 HA ARG B 5 1.818 8.014 2.629 1.00 0.00 H new ATOM 0 HB2 ARG B 5 4.327 7.784 3.074 1.00 0.00 H new ATOM 0 HB3 ARG B 5 4.422 6.940 1.541 1.00 0.00 H new ATOM 0 HG2 ARG B 5 3.711 8.882 0.304 1.00 0.00 H new ATOM 0 HG3 ARG B 5 3.182 9.711 1.754 1.00 0.00 H new ATOM 0 HD2 ARG B 5 5.551 9.929 2.513 1.00 0.00 H new ATOM 0 HD3 ARG B 5 6.098 9.059 1.094 1.00 0.00 H new ATOM 0 HE ARG B 5 4.627 11.065 -0.093 1.00 0.00 H new ATOM 0 HH11 ARG B 5 7.190 11.337 2.487 1.00 0.00 H new ATOM 0 HH12 ARG B 5 7.620 12.978 1.995 1.00 0.00 H new ATOM 0 HH21 ARG B 5 5.229 13.185 -0.644 1.00 0.00 H new ATOM 0 HH22 ARG B 5 6.516 14.019 0.233 1.00 0.00 H new ATOM 573 N ARG B 6 2.026 5.460 0.485 1.00 0.00 N ATOM 574 CA ARG B 6 1.367 4.841 -0.665 1.00 0.00 C ATOM 575 C ARG B 6 -0.070 4.436 -0.302 1.00 0.00 C ATOM 576 O ARG B 6 -0.985 4.729 -1.076 1.00 0.00 O ATOM 577 CB ARG B 6 2.127 3.651 -1.337 1.00 0.00 C ATOM 578 CG ARG B 6 2.423 2.408 -0.459 1.00 0.00 C ATOM 579 CD ARG B 6 3.067 1.224 -1.198 1.00 0.00 C ATOM 580 NE ARG B 6 2.024 0.363 -1.878 1.00 0.00 N ATOM 581 CZ ARG B 6 1.779 0.281 -3.226 1.00 0.00 C ATOM 582 NH1 ARG B 6 2.257 1.192 -4.123 1.00 0.00 N ATOM 583 NH2 ARG B 6 1.052 -0.782 -3.698 1.00 0.00 N ATOM 0 H ARG B 6 2.775 4.885 0.869 1.00 0.00 H new ATOM 0 HA ARG B 6 1.365 5.617 -1.430 1.00 0.00 H new ATOM 0 HB2 ARG B 6 1.546 3.324 -2.199 1.00 0.00 H new ATOM 0 HB3 ARG B 6 3.076 4.029 -1.717 1.00 0.00 H new ATOM 0 HG2 ARG B 6 3.081 2.708 0.357 1.00 0.00 H new ATOM 0 HG3 ARG B 6 1.490 2.070 -0.009 1.00 0.00 H new ATOM 0 HD2 ARG B 6 3.773 1.597 -1.940 1.00 0.00 H new ATOM 0 HD3 ARG B 6 3.636 0.619 -0.492 1.00 0.00 H new ATOM 0 HE ARG B 6 1.443 -0.216 -1.272 1.00 0.00 H new ATOM 0 HH11 ARG B 6 2.823 1.977 -3.800 1.00 0.00 H new ATOM 0 HH12 ARG B 6 2.048 1.088 -5.116 1.00 0.00 H new ATOM 0 HH21 ARG B 6 0.706 -1.491 -3.051 1.00 0.00 H new ATOM 0 HH22 ARG B 6 0.857 -0.864 -4.696 1.00 0.00 H new ATOM 597 N HIS B 7 -0.285 3.771 0.890 1.00 0.00 N ATOM 598 CA HIS B 7 -1.547 3.315 1.452 1.00 0.00 C ATOM 599 C HIS B 7 -2.603 4.406 1.408 1.00 0.00 C ATOM 600 O HIS B 7 -3.629 4.157 0.803 1.00 0.00 O ATOM 601 CB HIS B 7 -1.429 2.746 2.898 1.00 0.00 C ATOM 602 CG HIS B 7 -2.736 2.337 3.532 1.00 0.00 C ATOM 603 ND1 HIS B 7 -3.765 3.109 3.949 1.00 0.00 N flip ATOM 604 CD2 HIS B 7 -3.101 1.040 3.754 1.00 0.00 C flip ATOM 605 CE1 HIS B 7 -4.737 2.276 4.421 1.00 0.00 C flip ATOM 606 NE2 HIS B 7 -4.317 1.032 4.282 1.00 0.00 N flip ATOM 0 H HIS B 7 0.497 3.539 1.502 1.00 0.00 H new ATOM 0 HA HIS B 7 -1.855 2.486 0.815 1.00 0.00 H new ATOM 0 HB2 HIS B 7 -0.766 1.881 2.879 1.00 0.00 H new ATOM 0 HB3 HIS B 7 -0.955 3.497 3.530 1.00 0.00 H new ATOM 0 HD2 HIS B 7 -2.501 0.169 3.536 1.00 0.00 H new ATOM 0 HE1 HIS B 7 -5.686 2.581 4.837 1.00 0.00 H new ATOM 0 HE2 HIS B 7 -4.844 0.198 4.540 1.00 0.00 H new ATOM 615 N GLU B 8 -2.386 5.616 2.013 1.00 0.00 N ATOM 616 CA GLU B 8 -3.273 6.781 2.057 1.00 0.00 C ATOM 617 C GLU B 8 -4.027 7.022 0.736 1.00 0.00 C ATOM 618 O GLU B 8 -5.260 7.046 0.742 1.00 0.00 O ATOM 619 CB GLU B 8 -2.502 8.066 2.520 1.00 0.00 C ATOM 620 CG GLU B 8 -2.259 8.161 4.048 1.00 0.00 C ATOM 621 CD GLU B 8 -1.394 9.378 4.390 1.00 0.00 C ATOM 622 OE1 GLU B 8 -0.167 9.345 4.098 1.00 0.00 O ATOM 623 OE2 GLU B 8 -1.947 10.354 4.965 1.00 0.00 O ATOM 0 H GLU B 8 -1.516 5.795 2.514 1.00 0.00 H new ATOM 0 HA GLU B 8 -4.036 6.554 2.802 1.00 0.00 H new ATOM 0 HB2 GLU B 8 -1.539 8.099 2.010 1.00 0.00 H new ATOM 0 HB3 GLU B 8 -3.062 8.944 2.200 1.00 0.00 H new ATOM 0 HG2 GLU B 8 -3.214 8.231 4.568 1.00 0.00 H new ATOM 0 HG3 GLU B 8 -1.770 7.252 4.400 1.00 0.00 H new ATOM 630 N ARG B 9 -3.301 7.156 -0.418 1.00 0.00 N ATOM 631 CA ARG B 9 -3.838 7.347 -1.767 1.00 0.00 C ATOM 632 C ARG B 9 -4.581 6.096 -2.254 1.00 0.00 C ATOM 633 O ARG B 9 -5.756 6.194 -2.610 1.00 0.00 O ATOM 634 CB ARG B 9 -2.754 7.745 -2.822 1.00 0.00 C ATOM 635 CG ARG B 9 -1.936 9.029 -2.518 1.00 0.00 C ATOM 636 CD ARG B 9 -0.861 9.404 -3.566 1.00 0.00 C ATOM 637 NE ARG B 9 0.207 8.328 -3.646 1.00 0.00 N ATOM 638 CZ ARG B 9 1.520 8.446 -3.264 1.00 0.00 C ATOM 639 NH1 ARG B 9 2.035 9.578 -2.704 1.00 0.00 N ATOM 640 NH2 ARG B 9 2.352 7.376 -3.463 1.00 0.00 N ATOM 0 H ARG B 9 -2.281 7.130 -0.411 1.00 0.00 H new ATOM 0 HA ARG B 9 -4.533 8.182 -1.682 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -2.058 6.913 -2.928 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -3.246 7.873 -3.786 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -2.629 9.865 -2.421 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -1.447 8.906 -1.551 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -1.327 9.534 -4.543 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -0.405 10.358 -3.301 1.00 0.00 H new ATOM 0 HE ARG B 9 -0.081 7.425 -4.022 1.00 0.00 H new ATOM 0 HH11 ARG B 9 1.436 10.389 -2.551 1.00 0.00 H new ATOM 0 HH12 ARG B 9 3.019 9.613 -2.438 1.00 0.00 H new ATOM 0 HH21 ARG B 9 1.991 6.521 -3.885 1.00 0.00 H new ATOM 0 HH22 ARG B 9 3.333 7.435 -3.189 1.00 0.00 H new ATOM 654 N ARG B 10 -3.916 4.893 -2.262 1.00 0.00 N ATOM 655 CA ARG B 10 -4.428 3.581 -2.666 1.00 0.00 C ATOM 656 C ARG B 10 -5.742 3.227 -1.949 1.00 0.00 C ATOM 657 O ARG B 10 -6.682 2.801 -2.613 1.00 0.00 O ATOM 658 CB ARG B 10 -3.320 2.490 -2.452 1.00 0.00 C ATOM 659 CG ARG B 10 -3.585 1.045 -2.954 1.00 0.00 C ATOM 660 CD ARG B 10 -2.378 0.102 -2.727 1.00 0.00 C ATOM 661 NE ARG B 10 -2.702 -1.327 -3.118 1.00 0.00 N ATOM 662 CZ ARG B 10 -2.294 -1.984 -4.250 1.00 0.00 C ATOM 663 NH1 ARG B 10 -1.714 -1.357 -5.308 1.00 0.00 N ATOM 664 NH2 ARG B 10 -2.484 -3.336 -4.271 1.00 0.00 N ATOM 0 H ARG B 10 -2.943 4.835 -1.962 1.00 0.00 H new ATOM 0 HA ARG B 10 -4.671 3.617 -3.728 1.00 0.00 H new ATOM 0 HB2 ARG B 10 -2.410 2.845 -2.935 1.00 0.00 H new ATOM 0 HB3 ARG B 10 -3.113 2.435 -1.383 1.00 0.00 H new ATOM 0 HG2 ARG B 10 -4.458 0.641 -2.441 1.00 0.00 H new ATOM 0 HG3 ARG B 10 -3.824 1.072 -4.017 1.00 0.00 H new ATOM 0 HD2 ARG B 10 -1.526 0.454 -3.309 1.00 0.00 H new ATOM 0 HD3 ARG B 10 -2.083 0.134 -1.678 1.00 0.00 H new ATOM 0 HE ARG B 10 -3.286 -1.856 -2.470 1.00 0.00 H new ATOM 0 HH11 ARG B 10 -1.564 -0.348 -5.283 1.00 0.00 H new ATOM 0 HH12 ARG B 10 -1.429 -1.895 -6.126 1.00 0.00 H new ATOM 0 HH21 ARG B 10 -2.910 -3.804 -3.471 1.00 0.00 H new ATOM 0 HH22 ARG B 10 -2.200 -3.878 -5.087 1.00 0.00 H new ATOM 678 N ARG B 11 -5.838 3.437 -0.597 1.00 0.00 N ATOM 679 CA ARG B 11 -6.944 3.263 0.327 1.00 0.00 C ATOM 680 C ARG B 11 -8.177 3.944 -0.231 1.00 0.00 C ATOM 681 O ARG B 11 -9.148 3.238 -0.478 1.00 0.00 O ATOM 682 CB ARG B 11 -6.572 3.765 1.748 1.00 0.00 C ATOM 683 CG ARG B 11 -7.605 3.515 2.859 1.00 0.00 C ATOM 684 CD ARG B 11 -7.592 4.563 3.972 1.00 0.00 C ATOM 685 NE ARG B 11 -8.452 4.020 5.085 1.00 0.00 N ATOM 686 CZ ARG B 11 -8.426 4.410 6.398 1.00 0.00 C ATOM 687 NH1 ARG B 11 -7.691 5.470 6.846 1.00 0.00 N ATOM 688 NH2 ARG B 11 -9.172 3.690 7.291 1.00 0.00 N ATOM 0 H ARG B 11 -5.019 3.776 -0.093 1.00 0.00 H new ATOM 0 HA ARG B 11 -7.167 2.201 0.433 1.00 0.00 H new ATOM 0 HB2 ARG B 11 -5.635 3.292 2.042 1.00 0.00 H new ATOM 0 HB3 ARG B 11 -6.384 4.837 1.692 1.00 0.00 H new ATOM 0 HG2 ARG B 11 -8.600 3.485 2.415 1.00 0.00 H new ATOM 0 HG3 ARG B 11 -7.421 2.534 3.297 1.00 0.00 H new ATOM 0 HD2 ARG B 11 -6.576 4.745 4.321 1.00 0.00 H new ATOM 0 HD3 ARG B 11 -7.980 5.516 3.612 1.00 0.00 H new ATOM 0 HE ARG B 11 -9.119 3.290 4.836 1.00 0.00 H new ATOM 0 HH11 ARG B 11 -7.127 6.012 6.192 1.00 0.00 H new ATOM 0 HH12 ARG B 11 -7.706 5.719 7.835 1.00 0.00 H new ATOM 0 HH21 ARG B 11 -9.722 2.893 6.970 1.00 0.00 H new ATOM 0 HH22 ARG B 11 -9.178 3.950 8.277 1.00 0.00 H new ATOM 702 N LYS B 12 -8.153 5.297 -0.471 1.00 0.00 N ATOM 703 CA LYS B 12 -9.226 6.112 -1.045 1.00 0.00 C ATOM 704 C LYS B 12 -9.903 5.413 -2.230 1.00 0.00 C ATOM 705 O LYS B 12 -11.120 5.216 -2.201 1.00 0.00 O ATOM 706 CB LYS B 12 -8.764 7.562 -1.415 1.00 0.00 C ATOM 707 CG LYS B 12 -8.453 8.471 -0.197 1.00 0.00 C ATOM 708 CD LYS B 12 -7.959 9.891 -0.557 1.00 0.00 C ATOM 709 CE LYS B 12 -7.654 10.774 0.668 1.00 0.00 C ATOM 710 NZ LYS B 12 -7.211 12.127 0.253 1.00 0.00 N ATOM 0 H LYS B 12 -7.330 5.857 -0.249 1.00 0.00 H new ATOM 0 HA LYS B 12 -9.973 6.222 -0.259 1.00 0.00 H new ATOM 0 HB2 LYS B 12 -7.873 7.497 -2.040 1.00 0.00 H new ATOM 0 HB3 LYS B 12 -9.541 8.035 -2.016 1.00 0.00 H new ATOM 0 HG2 LYS B 12 -9.352 8.558 0.412 1.00 0.00 H new ATOM 0 HG3 LYS B 12 -7.697 7.984 0.419 1.00 0.00 H new ATOM 0 HD2 LYS B 12 -7.059 9.809 -1.166 1.00 0.00 H new ATOM 0 HD3 LYS B 12 -8.714 10.384 -1.169 1.00 0.00 H new ATOM 0 HE2 LYS B 12 -8.544 10.855 1.293 1.00 0.00 H new ATOM 0 HE3 LYS B 12 -6.880 10.305 1.275 1.00 0.00 H new ATOM 0 HZ1 LYS B 12 -7.012 12.701 1.097 1.00 0.00 H new ATOM 0 HZ2 LYS B 12 -6.349 12.048 -0.323 1.00 0.00 H new ATOM 0 HZ3 LYS B 12 -7.961 12.582 -0.306 1.00 0.00 H new ATOM 724 N LEU B 13 -9.109 4.977 -3.254 1.00 0.00 N ATOM 725 CA LEU B 13 -9.552 4.245 -4.432 1.00 0.00 C ATOM 726 C LEU B 13 -10.087 2.866 -4.109 1.00 0.00 C ATOM 727 O LEU B 13 -11.211 2.566 -4.495 1.00 0.00 O ATOM 728 CB LEU B 13 -8.541 4.182 -5.588 1.00 0.00 C ATOM 729 CG LEU B 13 -8.207 5.562 -6.236 1.00 0.00 C ATOM 730 CD1 LEU B 13 -9.402 6.558 -6.386 1.00 0.00 C ATOM 731 CD2 LEU B 13 -6.936 6.205 -5.623 1.00 0.00 C ATOM 0 H LEU B 13 -8.103 5.145 -3.259 1.00 0.00 H new ATOM 0 HA LEU B 13 -10.378 4.854 -4.799 1.00 0.00 H new ATOM 0 HB2 LEU B 13 -7.617 3.735 -5.221 1.00 0.00 H new ATOM 0 HB3 LEU B 13 -8.932 3.518 -6.359 1.00 0.00 H new ATOM 0 HG LEU B 13 -7.976 5.319 -7.273 1.00 0.00 H new ATOM 0 HD11 LEU B 13 -9.051 7.481 -6.848 1.00 0.00 H new ATOM 0 HD12 LEU B 13 -10.173 6.110 -7.012 1.00 0.00 H new ATOM 0 HD13 LEU B 13 -9.817 6.779 -5.403 1.00 0.00 H new ATOM 0 HD21 LEU B 13 -6.744 7.163 -6.106 1.00 0.00 H new ATOM 0 HD22 LEU B 13 -7.086 6.361 -4.555 1.00 0.00 H new ATOM 0 HD23 LEU B 13 -6.083 5.544 -5.777 1.00 0.00 H new ATOM 743 N ALA B 14 -9.315 2.014 -3.373 1.00 0.00 N ATOM 744 CA ALA B 14 -9.648 0.668 -2.926 1.00 0.00 C ATOM 745 C ALA B 14 -11.006 0.623 -2.278 1.00 0.00 C ATOM 746 O ALA B 14 -11.818 -0.226 -2.662 1.00 0.00 O ATOM 747 CB ALA B 14 -8.652 0.084 -1.907 1.00 0.00 C ATOM 0 H ALA B 14 -8.382 2.289 -3.066 1.00 0.00 H new ATOM 0 HA ALA B 14 -9.617 0.071 -3.837 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -8.968 -0.920 -1.623 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -7.659 0.038 -2.354 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -8.623 0.719 -1.022 1.00 0.00 H new ATOM 753 N ILE B 15 -11.288 1.578 -1.320 1.00 0.00 N ATOM 754 CA ILE B 15 -12.564 1.701 -0.661 1.00 0.00 C ATOM 755 C ILE B 15 -13.606 1.931 -1.747 1.00 0.00 C ATOM 756 O ILE B 15 -14.484 1.086 -1.896 1.00 0.00 O ATOM 757 CB ILE B 15 -12.803 2.718 0.489 1.00 0.00 C ATOM 758 CG1 ILE B 15 -11.662 2.885 1.540 1.00 0.00 C ATOM 759 CG2 ILE B 15 -14.113 2.269 1.192 1.00 0.00 C ATOM 760 CD1 ILE B 15 -11.223 4.337 1.648 1.00 0.00 C ATOM 0 H ILE B 15 -10.605 2.269 -1.010 1.00 0.00 H new ATOM 0 HA ILE B 15 -12.625 0.767 -0.103 1.00 0.00 H new ATOM 0 HB ILE B 15 -12.852 3.707 0.033 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -12.005 2.533 2.513 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -10.811 2.265 1.259 1.00 0.00 H new ATOM 0 HG21 ILE B 15 -14.336 2.949 2.015 1.00 0.00 H new ATOM 0 HG22 ILE B 15 -14.934 2.285 0.476 1.00 0.00 H new ATOM 0 HG23 ILE B 15 -13.990 1.258 1.580 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -10.427 4.422 2.388 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -10.857 4.679 0.680 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -12.070 4.951 1.954 1.00 0.00 H new ATOM 772 N GLU B 16 -13.495 3.064 -2.511 1.00 0.00 N ATOM 773 CA GLU B 16 -14.390 3.504 -3.562 1.00 0.00 C ATOM 774 C GLU B 16 -14.831 2.395 -4.540 1.00 0.00 C ATOM 775 O GLU B 16 -16.024 2.295 -4.828 1.00 0.00 O ATOM 776 CB GLU B 16 -13.808 4.758 -4.319 1.00 0.00 C ATOM 777 CG GLU B 16 -14.806 5.526 -5.222 1.00 0.00 C ATOM 778 CD GLU B 16 -14.136 6.748 -5.858 1.00 0.00 C ATOM 779 OE1 GLU B 16 -13.257 6.561 -6.743 1.00 0.00 O ATOM 780 OE2 GLU B 16 -14.507 7.890 -5.475 1.00 0.00 O ATOM 0 H GLU B 16 -12.720 3.714 -2.378 1.00 0.00 H new ATOM 0 HA GLU B 16 -15.307 3.801 -3.053 1.00 0.00 H new ATOM 0 HB2 GLU B 16 -13.409 5.452 -3.579 1.00 0.00 H new ATOM 0 HB3 GLU B 16 -12.970 4.430 -4.934 1.00 0.00 H new ATOM 0 HG2 GLU B 16 -15.181 4.864 -6.003 1.00 0.00 H new ATOM 0 HG3 GLU B 16 -15.666 5.843 -4.633 1.00 0.00 H new