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 -31:sc= 0.0382 USER MOD Single : B 7 HIS :FLIP no HD1:sc= -0.184 F(o=-0.89,f=-0.18) USER MOD Single : B 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 535 N THR B 4 2.533 3.429 4.623 1.00 0.00 N ATOM 536 CA THR B 4 1.367 4.287 4.842 1.00 0.00 C ATOM 537 C THR B 4 1.211 5.368 3.781 1.00 0.00 C ATOM 538 O THR B 4 0.080 5.635 3.381 1.00 0.00 O ATOM 539 CB THR B 4 1.238 4.907 6.250 1.00 0.00 C ATOM 540 OG1 THR B 4 2.448 5.518 6.693 1.00 0.00 O ATOM 541 CG2 THR B 4 0.764 3.842 7.275 1.00 0.00 C ATOM 0 HA THR B 4 0.544 3.578 4.753 1.00 0.00 H new ATOM 0 HB THR B 4 0.489 5.695 6.179 1.00 0.00 H new ATOM 0 HG1 THR B 4 3.214 5.043 6.308 1.00 0.00 H new ATOM 0 HG21 THR B 4 0.679 4.299 8.261 1.00 0.00 H new ATOM 0 HG22 THR B 4 -0.207 3.452 6.971 1.00 0.00 H new ATOM 0 HG23 THR B 4 1.487 3.027 7.313 1.00 0.00 H new ATOM 549 N ARG B 5 2.323 5.992 3.294 1.00 0.00 N ATOM 550 CA ARG B 5 2.351 7.028 2.271 1.00 0.00 C ATOM 551 C ARG B 5 1.673 6.559 0.974 1.00 0.00 C ATOM 552 O ARG B 5 0.791 7.266 0.474 1.00 0.00 O ATOM 553 CB ARG B 5 3.804 7.573 2.097 1.00 0.00 C ATOM 554 CG ARG B 5 3.908 8.959 1.421 1.00 0.00 C ATOM 555 CD ARG B 5 5.271 9.649 1.620 1.00 0.00 C ATOM 556 NE ARG B 5 5.267 10.956 0.868 1.00 0.00 N ATOM 557 CZ ARG B 5 6.133 12.002 1.073 1.00 0.00 C ATOM 558 NH1 ARG B 5 7.121 11.983 2.017 1.00 0.00 N ATOM 559 NH2 ARG B 5 5.997 13.117 0.291 1.00 0.00 N ATOM 0 H ARG B 5 3.257 5.760 3.633 1.00 0.00 H new ATOM 0 HA ARG B 5 1.752 7.879 2.593 1.00 0.00 H new ATOM 0 HB2 ARG B 5 4.275 7.629 3.079 1.00 0.00 H new ATOM 0 HB3 ARG B 5 4.377 6.855 1.509 1.00 0.00 H new ATOM 0 HG2 ARG B 5 3.721 8.847 0.353 1.00 0.00 H new ATOM 0 HG3 ARG B 5 3.124 9.605 1.816 1.00 0.00 H new ATOM 0 HD2 ARG B 5 5.455 9.824 2.680 1.00 0.00 H new ATOM 0 HD3 ARG B 5 6.075 9.008 1.259 1.00 0.00 H new ATOM 0 HE ARG B 5 4.559 11.074 0.143 1.00 0.00 H new ATOM 0 HH11 ARG B 5 7.242 11.163 2.612 1.00 0.00 H new ATOM 0 HH12 ARG B 5 7.737 12.789 2.127 1.00 0.00 H new ATOM 0 HH21 ARG B 5 5.267 13.155 -0.421 1.00 0.00 H new ATOM 0 HH22 ARG B 5 6.625 13.910 0.420 1.00 0.00 H new ATOM 573 N ARG B 6 2.017 5.335 0.450 1.00 0.00 N ATOM 574 CA ARG B 6 1.386 4.710 -0.713 1.00 0.00 C ATOM 575 C ARG B 6 -0.043 4.259 -0.370 1.00 0.00 C ATOM 576 O ARG B 6 -0.956 4.505 -1.165 1.00 0.00 O ATOM 577 CB ARG B 6 2.179 3.540 -1.380 1.00 0.00 C ATOM 578 CG ARG B 6 2.463 2.286 -0.512 1.00 0.00 C ATOM 579 CD ARG B 6 3.093 1.104 -1.264 1.00 0.00 C ATOM 580 NE ARG B 6 2.046 0.259 -1.960 1.00 0.00 N ATOM 581 CZ ARG B 6 1.822 0.180 -3.311 1.00 0.00 C ATOM 582 NH1 ARG B 6 2.283 1.118 -4.188 1.00 0.00 N ATOM 583 NH2 ARG B 6 1.140 -0.905 -3.805 1.00 0.00 N ATOM 0 H ARG B 6 2.760 4.762 0.851 1.00 0.00 H new ATOM 0 HA ARG B 6 1.374 5.496 -1.468 1.00 0.00 H new ATOM 0 HB2 ARG B 6 1.628 3.220 -2.264 1.00 0.00 H new ATOM 0 HB3 ARG B 6 3.135 3.934 -1.726 1.00 0.00 H new ATOM 0 HG2 ARG B 6 3.125 2.571 0.306 1.00 0.00 H new ATOM 0 HG3 ARG B 6 1.527 1.954 -0.063 1.00 0.00 H new ATOM 0 HD2 ARG B 6 3.805 1.479 -1.999 1.00 0.00 H new ATOM 0 HD3 ARG B 6 3.654 0.485 -0.564 1.00 0.00 H new ATOM 0 HE ARG B 6 1.446 -0.310 -1.363 1.00 0.00 H new ATOM 0 HH11 ARG B 6 2.817 1.917 -3.846 1.00 0.00 H new ATOM 0 HH12 ARG B 6 2.094 1.020 -5.185 1.00 0.00 H new ATOM 0 HH21 ARG B 6 0.811 -1.633 -3.170 1.00 0.00 H new ATOM 0 HH22 ARG B 6 0.963 -0.983 -4.806 1.00 0.00 H new ATOM 597 N HIS B 7 -0.256 3.597 0.825 1.00 0.00 N ATOM 598 CA HIS B 7 -1.509 3.097 1.369 1.00 0.00 C ATOM 599 C HIS B 7 -2.591 4.159 1.303 1.00 0.00 C ATOM 600 O HIS B 7 -3.605 3.880 0.689 1.00 0.00 O ATOM 601 CB HIS B 7 -1.396 2.535 2.816 1.00 0.00 C ATOM 602 CG HIS B 7 -2.688 2.043 3.417 1.00 0.00 C ATOM 603 ND1 HIS B 7 -3.741 2.749 3.888 1.00 0.00 N flip ATOM 604 CD2 HIS B 7 -2.995 0.721 3.570 1.00 0.00 C flip ATOM 605 CE1 HIS B 7 -4.669 1.851 4.328 1.00 0.00 C flip ATOM 606 NE2 HIS B 7 -4.200 0.632 4.115 1.00 0.00 N flip ATOM 0 H HIS B 7 0.523 3.402 1.454 1.00 0.00 H new ATOM 0 HA HIS B 7 -1.782 2.253 0.736 1.00 0.00 H new ATOM 0 HB2 HIS B 7 -0.679 1.714 2.815 1.00 0.00 H new ATOM 0 HB3 HIS B 7 -0.988 3.314 3.460 1.00 0.00 H new ATOM 0 HD2 HIS B 7 -2.363 -0.110 3.294 1.00 0.00 H new ATOM 0 HE1 HIS B 7 -5.623 2.093 4.774 1.00 0.00 H new ATOM 0 HE2 HIS B 7 -4.687 -0.237 4.335 1.00 0.00 H new ATOM 615 N GLU B 8 -2.403 5.381 1.890 1.00 0.00 N ATOM 616 CA GLU B 8 -3.303 6.535 1.904 1.00 0.00 C ATOM 617 C GLU B 8 -4.044 6.733 0.567 1.00 0.00 C ATOM 618 O GLU B 8 -5.276 6.741 0.555 1.00 0.00 O ATOM 619 CB GLU B 8 -2.547 7.837 2.338 1.00 0.00 C ATOM 620 CG GLU B 8 -2.306 7.971 3.865 1.00 0.00 C ATOM 621 CD GLU B 8 -1.401 9.168 4.169 1.00 0.00 C ATOM 622 OE1 GLU B 8 -1.867 10.331 4.023 1.00 0.00 O ATOM 623 OE2 GLU B 8 -0.227 8.930 4.565 1.00 0.00 O ATOM 0 H GLU B 8 -1.543 5.580 2.401 1.00 0.00 H new ATOM 0 HA GLU B 8 -4.069 6.323 2.650 1.00 0.00 H new ATOM 0 HB2 GLU B 8 -1.584 7.868 1.828 1.00 0.00 H new ATOM 0 HB3 GLU B 8 -3.116 8.702 1.997 1.00 0.00 H new ATOM 0 HG2 GLU B 8 -3.260 8.090 4.379 1.00 0.00 H new ATOM 0 HG3 GLU B 8 -1.850 7.058 4.247 1.00 0.00 H new ATOM 630 N ARG B 9 -3.301 6.848 -0.577 1.00 0.00 N ATOM 631 CA ARG B 9 -3.799 7.005 -1.944 1.00 0.00 C ATOM 632 C ARG B 9 -4.577 5.764 -2.410 1.00 0.00 C ATOM 633 O ARG B 9 -5.748 5.880 -2.770 1.00 0.00 O ATOM 634 CB ARG B 9 -2.666 7.313 -2.986 1.00 0.00 C ATOM 635 CG ARG B 9 -1.701 8.477 -2.647 1.00 0.00 C ATOM 636 CD ARG B 9 -0.542 8.635 -3.649 1.00 0.00 C ATOM 637 NE ARG B 9 0.446 9.634 -3.095 1.00 0.00 N ATOM 638 CZ ARG B 9 1.784 9.415 -2.878 1.00 0.00 C ATOM 639 NH1 ARG B 9 2.405 8.232 -3.165 1.00 0.00 N ATOM 640 NH2 ARG B 9 2.531 10.433 -2.350 1.00 0.00 N ATOM 0 H ARG B 9 -2.282 6.830 -0.546 1.00 0.00 H new ATOM 0 HA ARG B 9 -4.466 7.867 -1.905 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -2.073 6.408 -3.120 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -3.137 7.530 -3.945 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -2.267 9.408 -2.611 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -1.289 8.316 -1.651 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -0.054 7.675 -3.817 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -0.920 8.973 -4.614 1.00 0.00 H new ATOM 0 HE ARG B 9 0.085 10.559 -2.860 1.00 0.00 H new ATOM 0 HH11 ARG B 9 1.871 7.458 -3.560 1.00 0.00 H new ATOM 0 HH12 ARG B 9 3.403 8.123 -2.984 1.00 0.00 H new ATOM 0 HH21 ARG B 9 2.091 11.326 -2.128 1.00 0.00 H new ATOM 0 HH22 ARG B 9 3.527 10.298 -2.178 1.00 0.00 H new ATOM 654 N ARG B 10 -3.937 4.551 -2.398 1.00 0.00 N ATOM 655 CA ARG B 10 -4.462 3.242 -2.785 1.00 0.00 C ATOM 656 C ARG B 10 -5.753 2.878 -2.027 1.00 0.00 C ATOM 657 O ARG B 10 -6.704 2.417 -2.654 1.00 0.00 O ATOM 658 CB ARG B 10 -3.320 2.179 -2.626 1.00 0.00 C ATOM 659 CG ARG B 10 -3.553 0.733 -3.135 1.00 0.00 C ATOM 660 CD ARG B 10 -2.262 -0.125 -3.113 1.00 0.00 C ATOM 661 NE ARG B 10 -2.577 -1.585 -3.344 1.00 0.00 N ATOM 662 CZ ARG B 10 -2.247 -2.351 -4.431 1.00 0.00 C ATOM 663 NH1 ARG B 10 -1.661 -1.865 -5.557 1.00 0.00 N ATOM 664 NH2 ARG B 10 -2.535 -3.685 -4.352 1.00 0.00 N ATOM 0 H ARG B 10 -2.967 4.482 -2.090 1.00 0.00 H new ATOM 0 HA ARG B 10 -4.766 3.265 -3.831 1.00 0.00 H new ATOM 0 HB2 ARG B 10 -2.438 2.567 -3.135 1.00 0.00 H new ATOM 0 HB3 ARG B 10 -3.075 2.118 -1.566 1.00 0.00 H new ATOM 0 HG2 ARG B 10 -4.313 0.253 -2.519 1.00 0.00 H new ATOM 0 HG3 ARG B 10 -3.943 0.769 -4.152 1.00 0.00 H new ATOM 0 HD2 ARG B 10 -1.574 0.228 -3.881 1.00 0.00 H new ATOM 0 HD3 ARG B 10 -1.758 -0.005 -2.154 1.00 0.00 H new ATOM 0 HE ARG B 10 -3.097 -2.056 -2.603 1.00 0.00 H new ATOM 0 HH11 ARG B 10 -1.440 -0.872 -5.629 1.00 0.00 H new ATOM 0 HH12 ARG B 10 -1.442 -2.493 -6.330 1.00 0.00 H new ATOM 0 HH21 ARG B 10 -2.974 -4.063 -3.513 1.00 0.00 H new ATOM 0 HH22 ARG B 10 -2.311 -4.302 -5.133 1.00 0.00 H new ATOM 678 N ARG B 11 -5.824 3.126 -0.678 1.00 0.00 N ATOM 679 CA ARG B 11 -6.912 2.961 0.271 1.00 0.00 C ATOM 680 C ARG B 11 -8.143 3.660 -0.269 1.00 0.00 C ATOM 681 O ARG B 11 -9.134 2.969 -0.481 1.00 0.00 O ATOM 682 CB ARG B 11 -6.513 3.439 1.691 1.00 0.00 C ATOM 683 CG ARG B 11 -7.541 3.208 2.811 1.00 0.00 C ATOM 684 CD ARG B 11 -7.498 4.244 3.934 1.00 0.00 C ATOM 685 NE ARG B 11 -8.343 3.696 5.057 1.00 0.00 N ATOM 686 CZ ARG B 11 -8.265 4.049 6.380 1.00 0.00 C ATOM 687 NH1 ARG B 11 -7.492 5.079 6.834 1.00 0.00 N ATOM 688 NH2 ARG B 11 -8.995 3.317 7.276 1.00 0.00 N ATOM 0 H ARG B 11 -5.001 3.491 -0.199 1.00 0.00 H new ATOM 0 HA ARG B 11 -7.144 1.902 0.383 1.00 0.00 H new ATOM 0 HB2 ARG B 11 -5.586 2.938 1.971 1.00 0.00 H new ATOM 0 HB3 ARG B 11 -6.296 4.506 1.643 1.00 0.00 H new ATOM 0 HG2 ARG B 11 -8.540 3.205 2.375 1.00 0.00 H new ATOM 0 HG3 ARG B 11 -7.377 2.219 3.239 1.00 0.00 H new ATOM 0 HD2 ARG B 11 -6.474 4.413 4.266 1.00 0.00 H new ATOM 0 HD3 ARG B 11 -7.884 5.204 3.591 1.00 0.00 H new ATOM 0 HE ARG B 11 -9.040 2.995 4.808 1.00 0.00 H new ATOM 0 HH11 ARG B 11 -6.937 5.628 6.178 1.00 0.00 H new ATOM 0 HH12 ARG B 11 -7.470 5.300 7.830 1.00 0.00 H new ATOM 0 HH21 ARG B 11 -9.571 2.540 6.951 1.00 0.00 H new ATOM 0 HH22 ARG B 11 -8.964 3.548 8.269 1.00 0.00 H new ATOM 702 N LYS B 12 -8.097 5.008 -0.537 1.00 0.00 N ATOM 703 CA LYS B 12 -9.166 5.833 -1.106 1.00 0.00 C ATOM 704 C LYS B 12 -9.882 5.111 -2.253 1.00 0.00 C ATOM 705 O LYS B 12 -11.096 4.916 -2.179 1.00 0.00 O ATOM 706 CB LYS B 12 -8.679 7.257 -1.540 1.00 0.00 C ATOM 707 CG LYS B 12 -8.325 8.207 -0.367 1.00 0.00 C ATOM 708 CD LYS B 12 -7.703 9.555 -0.798 1.00 0.00 C ATOM 709 CE LYS B 12 -7.303 10.468 0.374 1.00 0.00 C ATOM 710 NZ LYS B 12 -6.715 11.736 -0.120 1.00 0.00 N ATOM 0 H LYS B 12 -7.259 5.556 -0.343 1.00 0.00 H new ATOM 0 HA LYS B 12 -9.888 5.990 -0.304 1.00 0.00 H new ATOM 0 HB2 LYS B 12 -7.802 7.147 -2.178 1.00 0.00 H new ATOM 0 HB3 LYS B 12 -9.457 7.723 -2.145 1.00 0.00 H new ATOM 0 HG2 LYS B 12 -9.229 8.406 0.208 1.00 0.00 H new ATOM 0 HG3 LYS B 12 -7.629 7.697 0.299 1.00 0.00 H new ATOM 0 HD2 LYS B 12 -6.821 9.357 -1.407 1.00 0.00 H new ATOM 0 HD3 LYS B 12 -8.415 10.085 -1.430 1.00 0.00 H new ATOM 0 HE2 LYS B 12 -8.178 10.683 0.988 1.00 0.00 H new ATOM 0 HE3 LYS B 12 -6.584 9.954 1.012 1.00 0.00 H new ATOM 0 HZ1 LYS B 12 -6.453 12.335 0.689 1.00 0.00 H new ATOM 0 HZ2 LYS B 12 -5.868 11.528 -0.686 1.00 0.00 H new ATOM 0 HZ3 LYS B 12 -7.411 12.235 -0.710 1.00 0.00 H new ATOM 724 N LEU B 13 -9.128 4.650 -3.297 1.00 0.00 N ATOM 725 CA LEU B 13 -9.618 3.903 -4.449 1.00 0.00 C ATOM 726 C LEU B 13 -10.197 2.549 -4.098 1.00 0.00 C ATOM 727 O LEU B 13 -11.336 2.294 -4.485 1.00 0.00 O ATOM 728 CB LEU B 13 -8.644 3.811 -5.635 1.00 0.00 C ATOM 729 CG LEU B 13 -8.328 5.182 -6.314 1.00 0.00 C ATOM 730 CD1 LEU B 13 -9.524 6.184 -6.436 1.00 0.00 C ATOM 731 CD2 LEU B 13 -7.035 5.827 -5.750 1.00 0.00 C ATOM 0 H LEU B 13 -8.121 4.807 -3.339 1.00 0.00 H new ATOM 0 HA LEU B 13 -10.442 4.523 -4.801 1.00 0.00 H new ATOM 0 HB2 LEU B 13 -7.711 3.366 -5.290 1.00 0.00 H new ATOM 0 HB3 LEU B 13 -9.062 3.136 -6.382 1.00 0.00 H new ATOM 0 HG LEU B 13 -8.136 4.924 -7.355 1.00 0.00 H new ATOM 0 HD11 LEU B 13 -9.184 7.098 -6.923 1.00 0.00 H new ATOM 0 HD12 LEU B 13 -10.319 5.731 -7.029 1.00 0.00 H new ATOM 0 HD13 LEU B 13 -9.903 6.421 -5.442 1.00 0.00 H new ATOM 0 HD21 LEU B 13 -6.854 6.778 -6.251 1.00 0.00 H new ATOM 0 HD22 LEU B 13 -7.150 5.997 -4.679 1.00 0.00 H new ATOM 0 HD23 LEU B 13 -6.190 5.160 -5.923 1.00 0.00 H new ATOM 743 N ALA B 14 -9.446 1.685 -3.347 1.00 0.00 N ATOM 744 CA ALA B 14 -9.831 0.364 -2.861 1.00 0.00 C ATOM 745 C ALA B 14 -11.159 0.392 -2.151 1.00 0.00 C ATOM 746 O ALA B 14 -12.010 -0.450 -2.454 1.00 0.00 O ATOM 747 CB ALA B 14 -8.813 -0.257 -1.892 1.00 0.00 C ATOM 0 H ALA B 14 -8.499 1.929 -3.059 1.00 0.00 H new ATOM 0 HA ALA B 14 -9.883 -0.246 -3.763 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -9.166 -1.238 -1.573 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -7.851 -0.363 -2.394 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -8.699 0.389 -1.021 1.00 0.00 H new ATOM 753 N ILE B 15 -11.374 1.387 -1.221 1.00 0.00 N ATOM 754 CA ILE B 15 -12.624 1.562 -0.519 1.00 0.00 C ATOM 755 C ILE B 15 -13.704 1.821 -1.570 1.00 0.00 C ATOM 756 O ILE B 15 -14.669 1.057 -1.641 1.00 0.00 O ATOM 757 CB ILE B 15 -12.787 2.595 0.624 1.00 0.00 C ATOM 758 CG1 ILE B 15 -11.601 2.760 1.621 1.00 0.00 C ATOM 759 CG2 ILE B 15 -14.072 2.166 1.377 1.00 0.00 C ATOM 760 CD1 ILE B 15 -11.117 4.202 1.663 1.00 0.00 C ATOM 0 H ILE B 15 -10.662 2.071 -0.964 1.00 0.00 H new ATOM 0 HA ILE B 15 -12.694 0.633 0.047 1.00 0.00 H new ATOM 0 HB ILE B 15 -12.831 3.583 0.166 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -11.914 2.449 2.618 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -10.780 2.106 1.326 1.00 0.00 H new ATOM 0 HG21 ILE B 15 -14.255 2.852 2.204 1.00 0.00 H new ATOM 0 HG22 ILE B 15 -14.920 2.189 0.692 1.00 0.00 H new ATOM 0 HG23 ILE B 15 -13.946 1.155 1.765 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -10.289 4.288 2.367 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -10.782 4.502 0.670 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -11.933 4.851 1.982 1.00 0.00 H new ATOM 772 N GLU B 16 -13.539 2.903 -2.393 1.00 0.00 N ATOM 773 CA GLU B 16 -14.453 3.327 -3.435 1.00 0.00 C ATOM 774 C GLU B 16 -14.771 2.257 -4.524 1.00 0.00 C ATOM 775 O GLU B 16 -15.701 2.463 -5.311 1.00 0.00 O ATOM 776 CB GLU B 16 -13.975 4.654 -4.132 1.00 0.00 C ATOM 777 CG GLU B 16 -14.040 5.925 -3.245 1.00 0.00 C ATOM 778 CD GLU B 16 -13.449 7.134 -3.979 1.00 0.00 C ATOM 779 OE1 GLU B 16 -14.097 7.632 -4.938 1.00 0.00 O ATOM 780 OE2 GLU B 16 -12.340 7.581 -3.578 1.00 0.00 O ATOM 0 H GLU B 16 -12.723 3.510 -2.323 1.00 0.00 H new ATOM 0 HA GLU B 16 -15.385 3.499 -2.896 1.00 0.00 H new ATOM 0 HB2 GLU B 16 -12.948 4.518 -4.470 1.00 0.00 H new ATOM 0 HB3 GLU B 16 -14.584 4.819 -5.021 1.00 0.00 H new ATOM 0 HG2 GLU B 16 -15.075 6.130 -2.972 1.00 0.00 H new ATOM 0 HG3 GLU B 16 -13.493 5.755 -2.317 1.00 0.00 H new