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= 0.0239 USER MOD Single : B 7 HIS :FLIP no HD1:sc= -0.0536 F(o=-0.65,f=-0.054) USER MOD Single : B 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 535 N THR B 4 2.276 3.281 4.907 1.00 0.00 N ATOM 536 CA THR B 4 1.198 4.256 5.105 1.00 0.00 C ATOM 537 C THR B 4 1.121 5.326 4.024 1.00 0.00 C ATOM 538 O THR B 4 0.016 5.614 3.567 1.00 0.00 O ATOM 539 CB THR B 4 1.096 4.915 6.497 1.00 0.00 C ATOM 540 OG1 THR B 4 2.342 5.441 6.946 1.00 0.00 O ATOM 541 CG2 THR B 4 0.508 3.918 7.531 1.00 0.00 C ATOM 0 HA THR B 4 0.329 3.603 5.025 1.00 0.00 H new ATOM 0 HB THR B 4 0.417 5.762 6.401 1.00 0.00 H new ATOM 0 HG1 THR B 4 3.076 4.950 6.522 1.00 0.00 H new ATOM 0 HG21 THR B 4 0.444 4.401 8.506 1.00 0.00 H new ATOM 0 HG22 THR B 4 -0.488 3.609 7.213 1.00 0.00 H new ATOM 0 HG23 THR B 4 1.154 3.043 7.601 1.00 0.00 H new ATOM 549 N ARG B 5 2.267 5.919 3.582 1.00 0.00 N ATOM 550 CA ARG B 5 2.346 6.940 2.538 1.00 0.00 C ATOM 551 C ARG B 5 1.738 6.452 1.221 1.00 0.00 C ATOM 552 O ARG B 5 0.906 7.160 0.644 1.00 0.00 O ATOM 553 CB ARG B 5 3.792 7.491 2.349 1.00 0.00 C ATOM 554 CG ARG B 5 4.423 8.278 3.531 1.00 0.00 C ATOM 555 CD ARG B 5 3.589 9.368 4.243 1.00 0.00 C ATOM 556 NE ARG B 5 2.716 8.721 5.297 1.00 0.00 N ATOM 557 CZ ARG B 5 1.773 9.350 6.070 1.00 0.00 C ATOM 558 NH1 ARG B 5 1.489 10.681 5.968 1.00 0.00 N ATOM 559 NH2 ARG B 5 1.095 8.588 6.982 1.00 0.00 N ATOM 0 H ARG B 5 3.181 5.680 3.966 1.00 0.00 H new ATOM 0 HA ARG B 5 1.742 7.781 2.878 1.00 0.00 H new ATOM 0 HB2 ARG B 5 4.445 6.649 2.120 1.00 0.00 H new ATOM 0 HB3 ARG B 5 3.792 8.142 1.474 1.00 0.00 H new ATOM 0 HG2 ARG B 5 4.725 7.551 4.285 1.00 0.00 H new ATOM 0 HG3 ARG B 5 5.333 8.750 3.162 1.00 0.00 H new ATOM 0 HD2 ARG B 5 4.248 10.104 4.702 1.00 0.00 H new ATOM 0 HD3 ARG B 5 2.972 9.900 3.519 1.00 0.00 H new ATOM 0 HE ARG B 5 2.841 7.720 5.447 1.00 0.00 H new ATOM 0 HH11 ARG B 5 1.988 11.259 5.292 1.00 0.00 H new ATOM 0 HH12 ARG B 5 0.777 11.098 6.568 1.00 0.00 H new ATOM 0 HH21 ARG B 5 1.299 7.592 7.067 1.00 0.00 H new ATOM 0 HH22 ARG B 5 0.385 9.016 7.577 1.00 0.00 H new ATOM 573 N ARG B 6 2.088 5.208 0.768 1.00 0.00 N ATOM 574 CA ARG B 6 1.534 4.535 -0.398 1.00 0.00 C ATOM 575 C ARG B 6 0.057 4.206 -0.123 1.00 0.00 C ATOM 576 O ARG B 6 -0.791 4.551 -0.950 1.00 0.00 O ATOM 577 CB ARG B 6 2.351 3.265 -0.795 1.00 0.00 C ATOM 578 CG ARG B 6 1.667 2.323 -1.818 1.00 0.00 C ATOM 579 CD ARG B 6 2.558 1.189 -2.317 1.00 0.00 C ATOM 580 NE ARG B 6 1.705 0.069 -2.842 1.00 0.00 N ATOM 581 CZ ARG B 6 1.346 -0.127 -4.148 1.00 0.00 C ATOM 582 NH1 ARG B 6 1.441 0.854 -5.091 1.00 0.00 N ATOM 583 NH2 ARG B 6 0.866 -1.351 -4.524 1.00 0.00 N ATOM 0 H ARG B 6 2.794 4.645 1.241 1.00 0.00 H new ATOM 0 HA ARG B 6 1.601 5.203 -1.256 1.00 0.00 H new ATOM 0 HB2 ARG B 6 3.309 3.585 -1.206 1.00 0.00 H new ATOM 0 HB3 ARG B 6 2.566 2.696 0.109 1.00 0.00 H new ATOM 0 HG2 ARG B 6 0.775 1.895 -1.361 1.00 0.00 H new ATOM 0 HG3 ARG B 6 1.335 2.913 -2.673 1.00 0.00 H new ATOM 0 HD2 ARG B 6 3.221 1.553 -3.102 1.00 0.00 H new ATOM 0 HD3 ARG B 6 3.191 0.828 -1.507 1.00 0.00 H new ATOM 0 HE ARG B 6 1.361 -0.609 -2.161 1.00 0.00 H new ATOM 0 HH11 ARG B 6 1.791 1.777 -4.833 1.00 0.00 H new ATOM 0 HH12 ARG B 6 1.162 0.665 -6.054 1.00 0.00 H new ATOM 0 HH21 ARG B 6 0.781 -2.099 -3.836 1.00 0.00 H new ATOM 0 HH22 ARG B 6 0.593 -1.516 -5.493 1.00 0.00 H new ATOM 597 N HIS B 7 -0.261 3.533 1.039 1.00 0.00 N ATOM 598 CA HIS B 7 -1.570 3.128 1.526 1.00 0.00 C ATOM 599 C HIS B 7 -2.585 4.240 1.339 1.00 0.00 C ATOM 600 O HIS B 7 -3.545 3.989 0.636 1.00 0.00 O ATOM 601 CB HIS B 7 -1.557 2.620 2.996 1.00 0.00 C ATOM 602 CG HIS B 7 -2.881 2.187 3.557 1.00 0.00 C ATOM 603 ND1 HIS B 7 -3.913 2.942 3.997 1.00 0.00 N flip ATOM 604 CD2 HIS B 7 -3.224 0.881 3.762 1.00 0.00 C flip ATOM 605 CE1 HIS B 7 -4.864 2.088 4.474 1.00 0.00 C flip ATOM 606 NE2 HIS B 7 -4.428 0.851 4.310 1.00 0.00 N flip ATOM 0 H HIS B 7 0.474 3.252 1.688 1.00 0.00 H new ATOM 0 HA HIS B 7 -1.869 2.274 0.919 1.00 0.00 H new ATOM 0 HB2 HIS B 7 -0.865 1.780 3.063 1.00 0.00 H new ATOM 0 HB3 HIS B 7 -1.159 3.413 3.629 1.00 0.00 H new ATOM 0 HD2 HIS B 7 -2.617 0.021 3.519 1.00 0.00 H new ATOM 0 HE1 HIS B 7 -5.810 2.373 4.910 1.00 0.00 H new ATOM 0 HE2 HIS B 7 -4.939 0.006 4.566 1.00 0.00 H new ATOM 615 N GLU B 8 -2.391 5.474 1.904 1.00 0.00 N ATOM 616 CA GLU B 8 -3.236 6.668 1.789 1.00 0.00 C ATOM 617 C GLU B 8 -3.896 6.826 0.402 1.00 0.00 C ATOM 618 O GLU B 8 -5.126 6.878 0.318 1.00 0.00 O ATOM 619 CB GLU B 8 -2.443 7.973 2.152 1.00 0.00 C ATOM 620 CG GLU B 8 -2.198 8.219 3.661 1.00 0.00 C ATOM 621 CD GLU B 8 -1.373 9.494 3.872 1.00 0.00 C ATOM 622 OE1 GLU B 8 -0.196 9.534 3.419 1.00 0.00 O ATOM 623 OE2 GLU B 8 -1.911 10.446 4.500 1.00 0.00 O ATOM 0 H GLU B 8 -1.576 5.653 2.490 1.00 0.00 H new ATOM 0 HA GLU B 8 -4.039 6.521 2.512 1.00 0.00 H new ATOM 0 HB2 GLU B 8 -1.477 7.940 1.648 1.00 0.00 H new ATOM 0 HB3 GLU B 8 -2.985 8.828 1.748 1.00 0.00 H new ATOM 0 HG2 GLU B 8 -3.152 8.306 4.181 1.00 0.00 H new ATOM 0 HG3 GLU B 8 -1.676 7.366 4.094 1.00 0.00 H new ATOM 630 N ARG B 9 -3.084 6.872 -0.700 1.00 0.00 N ATOM 631 CA ARG B 9 -3.485 7.004 -2.104 1.00 0.00 C ATOM 632 C ARG B 9 -4.310 5.800 -2.585 1.00 0.00 C ATOM 633 O ARG B 9 -5.439 5.968 -3.044 1.00 0.00 O ATOM 634 CB ARG B 9 -2.313 7.259 -3.126 1.00 0.00 C ATOM 635 CG ARG B 9 -0.991 7.885 -2.610 1.00 0.00 C ATOM 636 CD ARG B 9 -1.035 9.327 -2.079 1.00 0.00 C ATOM 637 NE ARG B 9 0.349 9.650 -1.562 1.00 0.00 N ATOM 638 CZ ARG B 9 0.661 10.575 -0.598 1.00 0.00 C ATOM 639 NH1 ARG B 9 -0.272 11.386 -0.018 1.00 0.00 N ATOM 640 NH2 ARG B 9 1.967 10.686 -0.204 1.00 0.00 N ATOM 0 H ARG B 9 -2.070 6.813 -0.605 1.00 0.00 H new ATOM 0 HA ARG B 9 -4.095 7.907 -2.099 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -2.066 6.304 -3.589 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -2.698 7.906 -3.914 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -0.608 7.247 -1.813 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -0.265 7.850 -3.423 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -1.323 10.020 -2.869 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -1.776 9.423 -1.285 1.00 0.00 H new ATOM 0 HE ARG B 9 1.126 9.130 -1.970 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -1.251 11.319 -0.298 1.00 0.00 H new ATOM 0 HH12 ARG B 9 0.010 12.059 0.695 1.00 0.00 H new ATOM 0 HH21 ARG B 9 2.679 10.090 -0.625 1.00 0.00 H new ATOM 0 HH22 ARG B 9 2.228 11.365 0.511 1.00 0.00 H new ATOM 654 N ARG B 10 -3.745 4.558 -2.479 1.00 0.00 N ATOM 655 CA ARG B 10 -4.300 3.261 -2.860 1.00 0.00 C ATOM 656 C ARG B 10 -5.612 2.933 -2.128 1.00 0.00 C ATOM 657 O ARG B 10 -6.562 2.492 -2.773 1.00 0.00 O ATOM 658 CB ARG B 10 -3.193 2.180 -2.623 1.00 0.00 C ATOM 659 CG ARG B 10 -3.445 0.731 -3.107 1.00 0.00 C ATOM 660 CD ARG B 10 -2.202 -0.168 -2.913 1.00 0.00 C ATOM 661 NE ARG B 10 -2.489 -1.602 -3.287 1.00 0.00 N ATOM 662 CZ ARG B 10 -2.371 -2.167 -4.531 1.00 0.00 C ATOM 663 NH1 ARG B 10 -2.121 -1.448 -5.664 1.00 0.00 N ATOM 664 NH2 ARG B 10 -2.516 -3.521 -4.620 1.00 0.00 N ATOM 0 H ARG B 10 -2.809 4.453 -2.088 1.00 0.00 H new ATOM 0 HA ARG B 10 -4.577 3.280 -3.914 1.00 0.00 H new ATOM 0 HB2 ARG B 10 -2.280 2.533 -3.102 1.00 0.00 H new ATOM 0 HB3 ARG B 10 -2.996 2.140 -1.552 1.00 0.00 H new ATOM 0 HG2 ARG B 10 -4.288 0.308 -2.561 1.00 0.00 H new ATOM 0 HG3 ARG B 10 -3.722 0.744 -4.161 1.00 0.00 H new ATOM 0 HD2 ARG B 10 -1.381 0.210 -3.522 1.00 0.00 H new ATOM 0 HD3 ARG B 10 -1.877 -0.121 -1.874 1.00 0.00 H new ATOM 0 HE ARG B 10 -2.804 -2.215 -2.535 1.00 0.00 H new ATOM 0 HH11 ARG B 10 -2.012 -0.435 -5.612 1.00 0.00 H new ATOM 0 HH12 ARG B 10 -2.043 -1.923 -6.563 1.00 0.00 H new ATOM 0 HH21 ARG B 10 -2.704 -4.070 -3.781 1.00 0.00 H new ATOM 0 HH22 ARG B 10 -2.436 -3.984 -5.525 1.00 0.00 H new ATOM 678 N ARG B 11 -5.697 3.181 -0.782 1.00 0.00 N ATOM 679 CA ARG B 11 -6.803 3.042 0.151 1.00 0.00 C ATOM 680 C ARG B 11 -8.018 3.733 -0.431 1.00 0.00 C ATOM 681 O ARG B 11 -9.018 3.053 -0.622 1.00 0.00 O ATOM 682 CB ARG B 11 -6.430 3.568 1.560 1.00 0.00 C ATOM 683 CG ARG B 11 -7.471 3.346 2.667 1.00 0.00 C ATOM 684 CD ARG B 11 -7.422 4.382 3.786 1.00 0.00 C ATOM 685 NE ARG B 11 -8.286 3.858 4.906 1.00 0.00 N ATOM 686 CZ ARG B 11 -8.306 4.316 6.198 1.00 0.00 C ATOM 687 NH1 ARG B 11 -7.607 5.414 6.611 1.00 0.00 N ATOM 688 NH2 ARG B 11 -9.063 3.627 7.106 1.00 0.00 N ATOM 0 H ARG B 11 -4.872 3.526 -0.291 1.00 0.00 H new ATOM 0 HA ARG B 11 -7.039 1.987 0.289 1.00 0.00 H new ATOM 0 HB2 ARG B 11 -5.498 3.093 1.867 1.00 0.00 H new ATOM 0 HB3 ARG B 11 -6.233 4.637 1.485 1.00 0.00 H new ATOM 0 HG2 ARG B 11 -8.466 3.355 2.222 1.00 0.00 H new ATOM 0 HG3 ARG B 11 -7.323 2.355 3.097 1.00 0.00 H new ATOM 0 HD2 ARG B 11 -6.398 4.534 4.127 1.00 0.00 H new ATOM 0 HD3 ARG B 11 -7.788 5.347 3.435 1.00 0.00 H new ATOM 0 HE ARG B 11 -8.916 3.088 4.680 1.00 0.00 H new ATOM 0 HH11 ARG B 11 -7.036 5.935 5.946 1.00 0.00 H new ATOM 0 HH12 ARG B 11 -7.656 5.713 7.585 1.00 0.00 H new ATOM 0 HH21 ARG B 11 -9.587 2.803 6.812 1.00 0.00 H new ATOM 0 HH22 ARG B 11 -9.103 3.937 8.077 1.00 0.00 H new ATOM 702 N LYS B 12 -7.943 5.063 -0.762 1.00 0.00 N ATOM 703 CA LYS B 12 -8.969 5.896 -1.380 1.00 0.00 C ATOM 704 C LYS B 12 -9.714 5.141 -2.492 1.00 0.00 C ATOM 705 O LYS B 12 -10.933 4.978 -2.406 1.00 0.00 O ATOM 706 CB LYS B 12 -8.313 7.227 -1.871 1.00 0.00 C ATOM 707 CG LYS B 12 -9.225 8.329 -2.453 1.00 0.00 C ATOM 708 CD LYS B 12 -8.423 9.555 -2.955 1.00 0.00 C ATOM 709 CE LYS B 12 -9.283 10.654 -3.603 1.00 0.00 C ATOM 710 NZ LYS B 12 -8.436 11.774 -4.077 1.00 0.00 N ATOM 0 H LYS B 12 -7.092 5.596 -0.581 1.00 0.00 H new ATOM 0 HA LYS B 12 -9.733 6.148 -0.645 1.00 0.00 H new ATOM 0 HB2 LYS B 12 -7.768 7.657 -1.031 1.00 0.00 H new ATOM 0 HB3 LYS B 12 -7.575 6.972 -2.632 1.00 0.00 H new ATOM 0 HG2 LYS B 12 -9.807 7.917 -3.277 1.00 0.00 H new ATOM 0 HG3 LYS B 12 -9.935 8.650 -1.690 1.00 0.00 H new ATOM 0 HD2 LYS B 12 -7.877 9.985 -2.116 1.00 0.00 H new ATOM 0 HD3 LYS B 12 -7.681 9.217 -3.678 1.00 0.00 H new ATOM 0 HE2 LYS B 12 -9.844 10.237 -4.439 1.00 0.00 H new ATOM 0 HE3 LYS B 12 -10.013 11.024 -2.882 1.00 0.00 H new ATOM 0 HZ1 LYS B 12 -9.037 12.504 -4.511 1.00 0.00 H new ATOM 0 HZ2 LYS B 12 -7.920 12.183 -3.272 1.00 0.00 H new ATOM 0 HZ3 LYS B 12 -7.757 11.422 -4.781 1.00 0.00 H new ATOM 724 N LEU B 13 -8.971 4.626 -3.517 1.00 0.00 N ATOM 725 CA LEU B 13 -9.460 3.840 -4.641 1.00 0.00 C ATOM 726 C LEU B 13 -10.048 2.506 -4.232 1.00 0.00 C ATOM 727 O LEU B 13 -11.187 2.229 -4.603 1.00 0.00 O ATOM 728 CB LEU B 13 -8.452 3.693 -5.795 1.00 0.00 C ATOM 729 CG LEU B 13 -8.120 5.033 -6.528 1.00 0.00 C ATOM 730 CD1 LEU B 13 -9.311 6.029 -6.729 1.00 0.00 C ATOM 731 CD2 LEU B 13 -6.844 5.709 -5.961 1.00 0.00 C ATOM 0 H LEU B 13 -7.962 4.769 -3.563 1.00 0.00 H new ATOM 0 HA LEU B 13 -10.281 4.436 -5.040 1.00 0.00 H new ATOM 0 HB2 LEU B 13 -7.528 3.267 -5.404 1.00 0.00 H new ATOM 0 HB3 LEU B 13 -8.848 2.983 -6.521 1.00 0.00 H new ATOM 0 HG LEU B 13 -7.902 4.722 -7.550 1.00 0.00 H new ATOM 0 HD11 LEU B 13 -8.957 6.920 -7.248 1.00 0.00 H new ATOM 0 HD12 LEU B 13 -10.090 5.550 -7.321 1.00 0.00 H new ATOM 0 HD13 LEU B 13 -9.716 6.312 -5.758 1.00 0.00 H new ATOM 0 HD21 LEU B 13 -6.653 6.636 -6.501 1.00 0.00 H new ATOM 0 HD22 LEU B 13 -6.988 5.928 -4.903 1.00 0.00 H new ATOM 0 HD23 LEU B 13 -5.993 5.038 -6.080 1.00 0.00 H new ATOM 743 N ALA B 14 -9.301 1.678 -3.442 1.00 0.00 N ATOM 744 CA ALA B 14 -9.698 0.384 -2.905 1.00 0.00 C ATOM 745 C ALA B 14 -11.023 0.449 -2.186 1.00 0.00 C ATOM 746 O ALA B 14 -11.877 -0.404 -2.447 1.00 0.00 O ATOM 747 CB ALA B 14 -8.669 -0.207 -1.929 1.00 0.00 C ATOM 0 H ALA B 14 -8.354 1.931 -3.160 1.00 0.00 H new ATOM 0 HA ALA B 14 -9.774 -0.261 -3.781 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -9.025 -1.171 -1.565 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -7.717 -0.342 -2.442 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -8.535 0.472 -1.087 1.00 0.00 H new ATOM 753 N ILE B 15 -11.232 1.483 -1.296 1.00 0.00 N ATOM 754 CA ILE B 15 -12.479 1.683 -0.598 1.00 0.00 C ATOM 755 C ILE B 15 -13.559 1.954 -1.639 1.00 0.00 C ATOM 756 O ILE B 15 -14.551 1.227 -1.671 1.00 0.00 O ATOM 757 CB ILE B 15 -12.639 2.719 0.546 1.00 0.00 C ATOM 758 CG1 ILE B 15 -11.439 2.931 1.518 1.00 0.00 C ATOM 759 CG2 ILE B 15 -13.902 2.271 1.322 1.00 0.00 C ATOM 760 CD1 ILE B 15 -10.956 4.375 1.471 1.00 0.00 C ATOM 0 H ILE B 15 -10.520 2.177 -1.070 1.00 0.00 H new ATOM 0 HA ILE B 15 -12.548 0.753 -0.033 1.00 0.00 H new ATOM 0 HB ILE B 15 -12.708 3.703 0.082 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -11.738 2.675 2.534 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -10.623 2.261 1.248 1.00 0.00 H new ATOM 0 HG21 ILE B 15 -14.082 2.956 2.150 1.00 0.00 H new ATOM 0 HG22 ILE B 15 -14.762 2.277 0.652 1.00 0.00 H new ATOM 0 HG23 ILE B 15 -13.752 1.264 1.711 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -10.118 4.501 2.157 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -10.636 4.619 0.458 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -11.768 5.040 1.764 1.00 0.00 H new ATOM 772 N GLU B 16 -13.381 3.013 -2.489 1.00 0.00 N ATOM 773 CA GLU B 16 -14.310 3.449 -3.509 1.00 0.00 C ATOM 774 C GLU B 16 -14.792 2.326 -4.469 1.00 0.00 C ATOM 775 O GLU B 16 -15.917 2.409 -4.969 1.00 0.00 O ATOM 776 CB GLU B 16 -13.710 4.668 -4.307 1.00 0.00 C ATOM 777 CG GLU B 16 -14.707 5.473 -5.176 1.00 0.00 C ATOM 778 CD GLU B 16 -14.002 6.648 -5.862 1.00 0.00 C ATOM 779 OE1 GLU B 16 -13.628 7.623 -5.154 1.00 0.00 O ATOM 780 OE2 GLU B 16 -13.837 6.589 -7.110 1.00 0.00 O ATOM 0 H GLU B 16 -12.541 3.591 -2.457 1.00 0.00 H new ATOM 0 HA GLU B 16 -15.209 3.765 -2.980 1.00 0.00 H new ATOM 0 HB2 GLU B 16 -13.248 5.351 -3.594 1.00 0.00 H new ATOM 0 HB3 GLU B 16 -12.915 4.296 -4.953 1.00 0.00 H new ATOM 0 HG2 GLU B 16 -15.151 4.820 -5.927 1.00 0.00 H new ATOM 0 HG3 GLU B 16 -15.522 5.844 -4.554 1.00 0.00 H new