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 -24:sc= 0.00148 USER MOD Single : B 7 HIS : no HD1:sc= -1.04 K(o=-1,f=-0.18) USER MOD Single : B 12 LYS NZ :NH3+ -149:sc= 0.0951 (180deg=0.00395) USER MOD ----------------------------------------------------------------- ATOM 535 N THR B 4 2.447 3.474 3.920 1.00 0.00 N ATOM 536 CA THR B 4 1.343 4.360 4.284 1.00 0.00 C ATOM 537 C THR B 4 1.171 5.521 3.288 1.00 0.00 C ATOM 538 O THR B 4 0.024 5.914 3.070 1.00 0.00 O ATOM 539 CB THR B 4 1.277 4.874 5.740 1.00 0.00 C ATOM 540 OG1 THR B 4 2.490 5.466 6.191 1.00 0.00 O ATOM 541 CG2 THR B 4 0.846 3.744 6.708 1.00 0.00 C ATOM 0 HA THR B 4 0.493 3.680 4.219 1.00 0.00 H new ATOM 0 HB THR B 4 0.524 5.662 5.740 1.00 0.00 H new ATOM 0 HG1 THR B 4 3.241 5.110 5.671 1.00 0.00 H new ATOM 0 HG21 THR B 4 0.807 4.132 7.726 1.00 0.00 H new ATOM 0 HG22 THR B 4 -0.139 3.376 6.422 1.00 0.00 H new ATOM 0 HG23 THR B 4 1.566 2.928 6.658 1.00 0.00 H new ATOM 549 N ARG B 5 2.259 6.068 2.638 1.00 0.00 N ATOM 550 CA ARG B 5 2.161 7.163 1.654 1.00 0.00 C ATOM 551 C ARG B 5 1.344 6.735 0.434 1.00 0.00 C ATOM 552 O ARG B 5 0.344 7.388 0.120 1.00 0.00 O ATOM 553 CB ARG B 5 3.513 7.814 1.202 1.00 0.00 C ATOM 554 CG ARG B 5 4.508 8.232 2.314 1.00 0.00 C ATOM 555 CD ARG B 5 3.955 9.169 3.403 1.00 0.00 C ATOM 556 NE ARG B 5 4.933 9.205 4.550 1.00 0.00 N ATOM 557 CZ ARG B 5 4.635 9.593 5.833 1.00 0.00 C ATOM 558 NH1 ARG B 5 3.378 9.958 6.229 1.00 0.00 N ATOM 559 NH2 ARG B 5 5.645 9.602 6.755 1.00 0.00 N ATOM 0 H ARG B 5 3.215 5.749 2.795 1.00 0.00 H new ATOM 0 HA ARG B 5 1.646 7.953 2.200 1.00 0.00 H new ATOM 0 HB2 ARG B 5 4.021 7.112 0.541 1.00 0.00 H new ATOM 0 HB3 ARG B 5 3.280 8.698 0.608 1.00 0.00 H new ATOM 0 HG2 ARG B 5 4.882 7.329 2.796 1.00 0.00 H new ATOM 0 HG3 ARG B 5 5.362 8.719 1.844 1.00 0.00 H new ATOM 0 HD2 ARG B 5 3.807 10.171 3.000 1.00 0.00 H new ATOM 0 HD3 ARG B 5 2.982 8.817 3.746 1.00 0.00 H new ATOM 0 HE ARG B 5 5.893 8.918 4.357 1.00 0.00 H new ATOM 0 HH11 ARG B 5 2.609 9.950 5.558 1.00 0.00 H new ATOM 0 HH12 ARG B 5 3.209 10.238 7.195 1.00 0.00 H new ATOM 0 HH21 ARG B 5 6.588 9.325 6.481 1.00 0.00 H new ATOM 0 HH22 ARG B 5 5.455 9.885 7.716 1.00 0.00 H new ATOM 573 N ARG B 6 1.733 5.606 -0.242 1.00 0.00 N ATOM 574 CA ARG B 6 1.031 5.006 -1.379 1.00 0.00 C ATOM 575 C ARG B 6 -0.390 4.587 -0.974 1.00 0.00 C ATOM 576 O ARG B 6 -1.339 4.907 -1.698 1.00 0.00 O ATOM 577 CB ARG B 6 1.798 3.857 -2.110 1.00 0.00 C ATOM 578 CG ARG B 6 2.291 2.670 -1.243 1.00 0.00 C ATOM 579 CD ARG B 6 3.068 1.582 -2.004 1.00 0.00 C ATOM 580 NE ARG B 6 2.123 0.584 -2.630 1.00 0.00 N ATOM 581 CZ ARG B 6 1.797 0.490 -3.957 1.00 0.00 C ATOM 582 NH1 ARG B 6 2.066 1.483 -4.852 1.00 0.00 N ATOM 583 NH2 ARG B 6 1.190 -0.651 -4.416 1.00 0.00 N ATOM 0 H ARG B 6 2.573 5.088 0.014 1.00 0.00 H new ATOM 0 HA ARG B 6 0.972 5.793 -2.131 1.00 0.00 H new ATOM 0 HB2 ARG B 6 1.148 3.459 -2.889 1.00 0.00 H new ATOM 0 HB3 ARG B 6 2.663 4.293 -2.609 1.00 0.00 H new ATOM 0 HG2 ARG B 6 2.927 3.060 -0.449 1.00 0.00 H new ATOM 0 HG3 ARG B 6 1.428 2.209 -0.762 1.00 0.00 H new ATOM 0 HD2 ARG B 6 3.682 2.042 -2.778 1.00 0.00 H new ATOM 0 HD3 ARG B 6 3.746 1.069 -1.322 1.00 0.00 H new ATOM 0 HE ARG B 6 1.683 -0.088 -2.001 1.00 0.00 H new ATOM 0 HH11 ARG B 6 2.528 2.338 -4.542 1.00 0.00 H new ATOM 0 HH12 ARG B 6 1.806 1.371 -5.832 1.00 0.00 H new ATOM 0 HH21 ARG B 6 0.987 -1.415 -3.772 1.00 0.00 H new ATOM 0 HH22 ARG B 6 0.941 -0.735 -5.402 1.00 0.00 H new ATOM 597 N HIS B 7 -0.556 3.901 0.210 1.00 0.00 N ATOM 598 CA HIS B 7 -1.789 3.449 0.832 1.00 0.00 C ATOM 599 C HIS B 7 -2.815 4.573 0.889 1.00 0.00 C ATOM 600 O HIS B 7 -3.875 4.365 0.331 1.00 0.00 O ATOM 601 CB HIS B 7 -1.570 2.830 2.242 1.00 0.00 C ATOM 602 CG HIS B 7 -2.805 2.477 3.038 1.00 0.00 C ATOM 603 ND1 HIS B 7 -3.154 1.199 3.373 1.00 0.00 N ATOM 604 CD2 HIS B 7 -3.720 3.293 3.611 1.00 0.00 C ATOM 605 CE1 HIS B 7 -4.235 1.246 4.137 1.00 0.00 C ATOM 606 NE2 HIS B 7 -4.593 2.505 4.306 1.00 0.00 N ATOM 0 H HIS B 7 0.254 3.645 0.774 1.00 0.00 H new ATOM 0 HA HIS B 7 -2.176 2.650 0.199 1.00 0.00 H new ATOM 0 HB2 HIS B 7 -0.973 1.926 2.125 1.00 0.00 H new ATOM 0 HB3 HIS B 7 -0.977 3.530 2.830 1.00 0.00 H new ATOM 0 HD2 HIS B 7 -3.754 4.370 3.533 1.00 0.00 H new ATOM 0 HE1 HIS B 7 -4.743 0.390 4.555 1.00 0.00 H new ATOM 0 HE2 HIS B 7 -5.384 2.833 4.860 1.00 0.00 H new ATOM 615 N GLU B 8 -2.548 5.762 1.522 1.00 0.00 N ATOM 616 CA GLU B 8 -3.425 6.935 1.647 1.00 0.00 C ATOM 617 C GLU B 8 -4.378 7.165 0.453 1.00 0.00 C ATOM 618 O GLU B 8 -5.592 7.215 0.666 1.00 0.00 O ATOM 619 CB GLU B 8 -2.616 8.238 1.981 1.00 0.00 C ATOM 620 CG GLU B 8 -2.212 8.405 3.471 1.00 0.00 C ATOM 621 CD GLU B 8 -1.277 9.606 3.671 1.00 0.00 C ATOM 622 OE1 GLU B 8 -1.734 10.763 3.463 1.00 0.00 O ATOM 623 OE2 GLU B 8 -0.094 9.384 4.052 1.00 0.00 O ATOM 0 H GLU B 8 -1.651 5.917 1.982 1.00 0.00 H new ATOM 0 HA GLU B 8 -4.073 6.698 2.491 1.00 0.00 H new ATOM 0 HB2 GLU B 8 -1.711 8.250 1.373 1.00 0.00 H new ATOM 0 HB3 GLU B 8 -3.211 9.102 1.684 1.00 0.00 H new ATOM 0 HG2 GLU B 8 -3.107 8.535 4.079 1.00 0.00 H new ATOM 0 HG3 GLU B 8 -1.719 7.497 3.819 1.00 0.00 H new ATOM 630 N ARG B 9 -3.860 7.267 -0.816 1.00 0.00 N ATOM 631 CA ARG B 9 -4.631 7.439 -2.053 1.00 0.00 C ATOM 632 C ARG B 9 -5.288 6.118 -2.485 1.00 0.00 C ATOM 633 O ARG B 9 -6.502 6.094 -2.696 1.00 0.00 O ATOM 634 CB ARG B 9 -3.777 8.047 -3.218 1.00 0.00 C ATOM 635 CG ARG B 9 -4.559 8.382 -4.517 1.00 0.00 C ATOM 636 CD ARG B 9 -3.698 8.912 -5.677 1.00 0.00 C ATOM 637 NE ARG B 9 -4.582 9.045 -6.894 1.00 0.00 N ATOM 638 CZ ARG B 9 -4.152 9.305 -8.172 1.00 0.00 C ATOM 639 NH1 ARG B 9 -2.842 9.539 -8.483 1.00 0.00 N ATOM 640 NH2 ARG B 9 -5.080 9.329 -9.178 1.00 0.00 N ATOM 0 H ARG B 9 -2.855 7.228 -0.989 1.00 0.00 H new ATOM 0 HA ARG B 9 -5.418 8.160 -1.831 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -3.299 8.958 -2.857 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -2.980 7.345 -3.465 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -5.079 7.484 -4.851 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -5.322 9.124 -4.282 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -3.261 9.876 -5.417 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -2.871 8.231 -5.880 1.00 0.00 H new ATOM 0 HE ARG B 9 -5.586 8.932 -6.755 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -2.133 9.525 -7.749 1.00 0.00 H new ATOM 0 HH12 ARG B 9 -2.573 9.728 -9.449 1.00 0.00 H new ATOM 0 HH21 ARG B 9 -6.063 9.156 -8.969 1.00 0.00 H new ATOM 0 HH22 ARG B 9 -4.788 9.520 -10.137 1.00 0.00 H new ATOM 654 N ARG B 10 -4.508 4.997 -2.616 1.00 0.00 N ATOM 655 CA ARG B 10 -4.924 3.642 -2.996 1.00 0.00 C ATOM 656 C ARG B 10 -6.125 3.148 -2.162 1.00 0.00 C ATOM 657 O ARG B 10 -7.064 2.589 -2.722 1.00 0.00 O ATOM 658 CB ARG B 10 -3.671 2.704 -2.900 1.00 0.00 C ATOM 659 CG ARG B 10 -3.759 1.254 -3.433 1.00 0.00 C ATOM 660 CD ARG B 10 -2.401 0.512 -3.353 1.00 0.00 C ATOM 661 NE ARG B 10 -2.559 -0.960 -3.663 1.00 0.00 N ATOM 662 CZ ARG B 10 -2.110 -1.623 -4.776 1.00 0.00 C ATOM 663 NH1 ARG B 10 -1.638 -0.994 -5.888 1.00 0.00 N ATOM 664 NH2 ARG B 10 -2.151 -2.989 -4.732 1.00 0.00 N ATOM 0 H ARG B 10 -3.504 5.041 -2.442 1.00 0.00 H new ATOM 0 HA ARG B 10 -5.287 3.636 -4.024 1.00 0.00 H new ATOM 0 HB2 ARG B 10 -2.854 3.196 -3.427 1.00 0.00 H new ATOM 0 HB3 ARG B 10 -3.385 2.649 -1.850 1.00 0.00 H new ATOM 0 HG2 ARG B 10 -4.505 0.704 -2.860 1.00 0.00 H new ATOM 0 HG3 ARG B 10 -4.101 1.270 -4.468 1.00 0.00 H new ATOM 0 HD2 ARG B 10 -1.698 0.960 -4.055 1.00 0.00 H new ATOM 0 HD3 ARG B 10 -1.977 0.632 -2.356 1.00 0.00 H new ATOM 0 HE ARG B 10 -3.053 -1.520 -2.969 1.00 0.00 H new ATOM 0 HH11 ARG B 10 -1.605 0.025 -5.922 1.00 0.00 H new ATOM 0 HH12 ARG B 10 -1.317 -1.542 -6.686 1.00 0.00 H new ATOM 0 HH21 ARG B 10 -2.503 -3.462 -3.900 1.00 0.00 H new ATOM 0 HH22 ARG B 10 -1.830 -3.535 -5.531 1.00 0.00 H new ATOM 678 N ARG B 11 -6.127 3.406 -0.816 1.00 0.00 N ATOM 679 CA ARG B 11 -7.109 3.161 0.223 1.00 0.00 C ATOM 680 C ARG B 11 -8.444 3.735 -0.205 1.00 0.00 C ATOM 681 O ARG B 11 -9.383 2.955 -0.314 1.00 0.00 O ATOM 682 CB ARG B 11 -6.631 3.719 1.588 1.00 0.00 C ATOM 683 CG ARG B 11 -7.516 3.406 2.806 1.00 0.00 C ATOM 684 CD ARG B 11 -7.400 4.424 3.942 1.00 0.00 C ATOM 685 NE ARG B 11 -7.985 3.770 5.169 1.00 0.00 N ATOM 686 CZ ARG B 11 -7.625 4.018 6.468 1.00 0.00 C ATOM 687 NH1 ARG B 11 -6.800 5.044 6.832 1.00 0.00 N ATOM 688 NH2 ARG B 11 -8.113 3.183 7.435 1.00 0.00 N ATOM 0 H ARG B 11 -5.308 3.856 -0.407 1.00 0.00 H new ATOM 0 HA ARG B 11 -7.232 2.087 0.363 1.00 0.00 H new ATOM 0 HB2 ARG B 11 -5.632 3.331 1.784 1.00 0.00 H new ATOM 0 HB3 ARG B 11 -6.541 4.802 1.501 1.00 0.00 H new ATOM 0 HG2 ARG B 11 -8.556 3.356 2.483 1.00 0.00 H new ATOM 0 HG3 ARG B 11 -7.253 2.420 3.188 1.00 0.00 H new ATOM 0 HD2 ARG B 11 -6.359 4.701 4.110 1.00 0.00 H new ATOM 0 HD3 ARG B 11 -7.938 5.340 3.698 1.00 0.00 H new ATOM 0 HE ARG B 11 -8.718 3.077 5.018 1.00 0.00 H new ATOM 0 HH11 ARG B 11 -6.420 5.670 6.122 1.00 0.00 H new ATOM 0 HH12 ARG B 11 -6.564 5.184 7.814 1.00 0.00 H new ATOM 0 HH21 ARG B 11 -8.723 2.407 7.178 1.00 0.00 H new ATOM 0 HH22 ARG B 11 -7.867 3.336 8.413 1.00 0.00 H new ATOM 702 N LYS B 12 -8.551 5.077 -0.484 1.00 0.00 N ATOM 703 CA LYS B 12 -9.741 5.792 -0.951 1.00 0.00 C ATOM 704 C LYS B 12 -10.487 4.997 -2.029 1.00 0.00 C ATOM 705 O LYS B 12 -11.672 4.705 -1.860 1.00 0.00 O ATOM 706 CB LYS B 12 -9.437 7.252 -1.430 1.00 0.00 C ATOM 707 CG LYS B 12 -8.947 8.217 -0.321 1.00 0.00 C ATOM 708 CD LYS B 12 -8.620 9.649 -0.811 1.00 0.00 C ATOM 709 CE LYS B 12 -8.062 10.606 0.264 1.00 0.00 C ATOM 710 NZ LYS B 12 -6.675 10.255 0.664 1.00 0.00 N ATOM 0 H LYS B 12 -7.753 5.702 -0.376 1.00 0.00 H new ATOM 0 HA LYS B 12 -10.394 5.886 -0.084 1.00 0.00 H new ATOM 0 HB2 LYS B 12 -8.681 7.211 -2.215 1.00 0.00 H new ATOM 0 HB3 LYS B 12 -10.340 7.667 -1.878 1.00 0.00 H new ATOM 0 HG2 LYS B 12 -9.712 8.278 0.453 1.00 0.00 H new ATOM 0 HG3 LYS B 12 -8.056 7.794 0.143 1.00 0.00 H new ATOM 0 HD2 LYS B 12 -7.896 9.580 -1.623 1.00 0.00 H new ATOM 0 HD3 LYS B 12 -9.526 10.088 -1.228 1.00 0.00 H new ATOM 0 HE2 LYS B 12 -8.081 11.627 -0.116 1.00 0.00 H new ATOM 0 HE3 LYS B 12 -8.709 10.581 1.141 1.00 0.00 H new ATOM 0 HZ1 LYS B 12 -6.524 10.515 1.660 1.00 0.00 H new ATOM 0 HZ2 LYS B 12 -6.529 9.232 0.548 1.00 0.00 H new ATOM 0 HZ3 LYS B 12 -6.000 10.772 0.065 1.00 0.00 H new ATOM 724 N LEU B 13 -9.773 4.584 -3.120 1.00 0.00 N ATOM 725 CA LEU B 13 -10.266 3.777 -4.230 1.00 0.00 C ATOM 726 C LEU B 13 -10.670 2.373 -3.823 1.00 0.00 C ATOM 727 O LEU B 13 -11.799 1.983 -4.118 1.00 0.00 O ATOM 728 CB LEU B 13 -9.360 3.781 -5.474 1.00 0.00 C ATOM 729 CG LEU B 13 -9.227 5.179 -6.163 1.00 0.00 C ATOM 730 CD1 LEU B 13 -10.520 6.060 -6.196 1.00 0.00 C ATOM 731 CD2 LEU B 13 -7.969 5.953 -5.685 1.00 0.00 C ATOM 0 H LEU B 13 -8.789 4.829 -3.234 1.00 0.00 H new ATOM 0 HA LEU B 13 -11.179 4.288 -4.536 1.00 0.00 H new ATOM 0 HB2 LEU B 13 -8.367 3.433 -5.188 1.00 0.00 H new ATOM 0 HB3 LEU B 13 -9.752 3.067 -6.198 1.00 0.00 H new ATOM 0 HG LEU B 13 -9.081 4.936 -7.216 1.00 0.00 H new ATOM 0 HD11 LEU B 13 -10.305 7.004 -6.698 1.00 0.00 H new ATOM 0 HD12 LEU B 13 -11.306 5.533 -6.737 1.00 0.00 H new ATOM 0 HD13 LEU B 13 -10.851 6.258 -5.177 1.00 0.00 H new ATOM 0 HD21 LEU B 13 -7.921 6.917 -6.192 1.00 0.00 H new ATOM 0 HD22 LEU B 13 -8.027 6.111 -4.608 1.00 0.00 H new ATOM 0 HD23 LEU B 13 -7.075 5.375 -5.919 1.00 0.00 H new ATOM 743 N ALA B 14 -9.774 1.610 -3.124 1.00 0.00 N ATOM 744 CA ALA B 14 -9.971 0.266 -2.596 1.00 0.00 C ATOM 745 C ALA B 14 -11.224 0.154 -1.761 1.00 0.00 C ATOM 746 O ALA B 14 -11.995 -0.787 -1.972 1.00 0.00 O ATOM 747 CB ALA B 14 -8.803 -0.213 -1.721 1.00 0.00 C ATOM 0 H ALA B 14 -8.840 1.962 -2.913 1.00 0.00 H new ATOM 0 HA ALA B 14 -10.048 -0.361 -3.485 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -9.009 -1.220 -1.358 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -7.886 -0.221 -2.310 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -8.684 0.461 -0.873 1.00 0.00 H new ATOM 753 N ILE B 15 -11.467 1.131 -0.822 1.00 0.00 N ATOM 754 CA ILE B 15 -12.659 1.179 -0.006 1.00 0.00 C ATOM 755 C ILE B 15 -13.851 1.311 -0.955 1.00 0.00 C ATOM 756 O ILE B 15 -14.739 0.460 -0.926 1.00 0.00 O ATOM 757 CB ILE B 15 -12.824 2.200 1.146 1.00 0.00 C ATOM 758 CG1 ILE B 15 -11.579 2.487 2.039 1.00 0.00 C ATOM 759 CG2 ILE B 15 -13.989 1.655 2.010 1.00 0.00 C ATOM 760 CD1 ILE B 15 -11.260 3.974 2.065 1.00 0.00 C ATOM 0 H ILE B 15 -10.817 1.895 -0.636 1.00 0.00 H new ATOM 0 HA ILE B 15 -12.580 0.255 0.566 1.00 0.00 H new ATOM 0 HB ILE B 15 -13.005 3.174 0.691 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -11.765 2.133 3.053 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -10.720 1.933 1.661 1.00 0.00 H new ATOM 0 HG21 ILE B 15 -14.165 2.328 2.849 1.00 0.00 H new ATOM 0 HG22 ILE B 15 -14.892 1.588 1.403 1.00 0.00 H new ATOM 0 HG23 ILE B 15 -13.731 0.665 2.387 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -10.388 4.148 2.695 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -11.051 4.319 1.052 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -12.112 4.522 2.467 1.00 0.00 H new ATOM 772 N GLU B 16 -13.867 2.387 -1.803 1.00 0.00 N ATOM 773 CA GLU B 16 -14.898 2.710 -2.765 1.00 0.00 C ATOM 774 C GLU B 16 -15.234 1.568 -3.776 1.00 0.00 C ATOM 775 O GLU B 16 -16.292 1.619 -4.410 1.00 0.00 O ATOM 776 CB GLU B 16 -14.526 4.048 -3.513 1.00 0.00 C ATOM 777 CG GLU B 16 -15.683 4.765 -4.253 1.00 0.00 C ATOM 778 CD GLU B 16 -15.198 6.083 -4.867 1.00 0.00 C ATOM 779 OE1 GLU B 16 -14.932 7.044 -4.095 1.00 0.00 O ATOM 780 OE2 GLU B 16 -15.098 6.148 -6.122 1.00 0.00 O ATOM 0 H GLU B 16 -13.109 3.069 -1.811 1.00 0.00 H new ATOM 0 HA GLU B 16 -15.816 2.843 -2.193 1.00 0.00 H new ATOM 0 HB2 GLU B 16 -14.104 4.741 -2.785 1.00 0.00 H new ATOM 0 HB3 GLU B 16 -13.741 3.829 -4.237 1.00 0.00 H new ATOM 0 HG2 GLU B 16 -16.078 4.117 -5.035 1.00 0.00 H new ATOM 0 HG3 GLU B 16 -16.500 4.960 -3.558 1.00 0.00 H new