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= 0.0317 USER MOD Single : B 7 HIS :FLIP no HD1:sc= -0.0545 F(o=-0.66,f=-0.054) USER MOD Single : B 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 535 N THR B 4 2.363 3.841 5.341 1.00 0.00 N ATOM 536 CA THR B 4 1.299 4.845 5.470 1.00 0.00 C ATOM 537 C THR B 4 1.232 5.818 4.305 1.00 0.00 C ATOM 538 O THR B 4 0.130 6.074 3.824 1.00 0.00 O ATOM 539 CB THR B 4 1.223 5.619 6.804 1.00 0.00 C ATOM 540 OG1 THR B 4 2.490 6.126 7.217 1.00 0.00 O ATOM 541 CG2 THR B 4 0.588 4.728 7.905 1.00 0.00 C ATOM 0 HA THR B 4 0.417 4.205 5.457 1.00 0.00 H new ATOM 0 HB THR B 4 0.585 6.488 6.641 1.00 0.00 H new ATOM 0 HG1 THR B 4 3.203 5.568 6.842 1.00 0.00 H new ATOM 0 HG21 THR B 4 0.540 5.285 8.841 1.00 0.00 H new ATOM 0 HG22 THR B 4 -0.418 4.438 7.603 1.00 0.00 H new ATOM 0 HG23 THR B 4 1.196 3.834 8.045 1.00 0.00 H new ATOM 549 N ARG B 5 2.384 6.359 3.817 1.00 0.00 N ATOM 550 CA ARG B 5 2.491 7.288 2.696 1.00 0.00 C ATOM 551 C ARG B 5 1.870 6.712 1.421 1.00 0.00 C ATOM 552 O ARG B 5 1.045 7.387 0.795 1.00 0.00 O ATOM 553 CB ARG B 5 3.959 7.789 2.512 1.00 0.00 C ATOM 554 CG ARG B 5 4.334 9.005 3.404 1.00 0.00 C ATOM 555 CD ARG B 5 4.314 8.760 4.930 1.00 0.00 C ATOM 556 NE ARG B 5 4.635 10.049 5.640 1.00 0.00 N ATOM 557 CZ ARG B 5 4.254 10.372 6.919 1.00 0.00 C ATOM 558 NH1 ARG B 5 3.564 9.520 7.736 1.00 0.00 N ATOM 559 NH2 ARG B 5 4.581 11.612 7.397 1.00 0.00 N ATOM 0 H ARG B 5 3.293 6.139 4.224 1.00 0.00 H new ATOM 0 HA ARG B 5 1.901 8.174 2.930 1.00 0.00 H new ATOM 0 HB2 ARG B 5 4.641 6.968 2.731 1.00 0.00 H new ATOM 0 HB3 ARG B 5 4.111 8.059 1.467 1.00 0.00 H new ATOM 0 HG2 ARG B 5 5.332 9.342 3.124 1.00 0.00 H new ATOM 0 HG3 ARG B 5 3.647 9.821 3.178 1.00 0.00 H new ATOM 0 HD2 ARG B 5 3.335 8.394 5.239 1.00 0.00 H new ATOM 0 HD3 ARG B 5 5.040 7.992 5.197 1.00 0.00 H new ATOM 0 HE ARG B 5 5.182 10.741 5.127 1.00 0.00 H new ATOM 0 HH11 ARG B 5 3.307 8.591 7.403 1.00 0.00 H new ATOM 0 HH12 ARG B 5 3.307 9.814 8.678 1.00 0.00 H new ATOM 0 HH21 ARG B 5 5.094 12.267 6.807 1.00 0.00 H new ATOM 0 HH22 ARG B 5 4.312 11.881 8.343 1.00 0.00 H new ATOM 573 N ARG B 6 2.199 5.433 1.060 1.00 0.00 N ATOM 574 CA ARG B 6 1.636 4.680 -0.052 1.00 0.00 C ATOM 575 C ARG B 6 0.149 4.410 0.240 1.00 0.00 C ATOM 576 O ARG B 6 -0.699 4.760 -0.585 1.00 0.00 O ATOM 577 CB ARG B 6 2.415 3.348 -0.300 1.00 0.00 C ATOM 578 CG ARG B 6 1.783 2.359 -1.311 1.00 0.00 C ATOM 579 CD ARG B 6 2.558 1.044 -1.445 1.00 0.00 C ATOM 580 NE ARG B 6 1.742 0.020 -2.189 1.00 0.00 N ATOM 581 CZ ARG B 6 1.601 -0.097 -3.549 1.00 0.00 C ATOM 582 NH1 ARG B 6 2.055 0.850 -4.416 1.00 0.00 N ATOM 583 NH2 ARG B 6 0.994 -1.218 -4.049 1.00 0.00 N ATOM 0 H ARG B 6 2.897 4.896 1.574 1.00 0.00 H new ATOM 0 HA ARG B 6 1.729 5.267 -0.966 1.00 0.00 H new ATOM 0 HB2 ARG B 6 3.417 3.598 -0.648 1.00 0.00 H new ATOM 0 HB3 ARG B 6 2.528 2.835 0.655 1.00 0.00 H new ATOM 0 HG2 ARG B 6 0.761 2.139 -1.002 1.00 0.00 H new ATOM 0 HG3 ARG B 6 1.725 2.838 -2.288 1.00 0.00 H new ATOM 0 HD2 ARG B 6 3.496 1.221 -1.971 1.00 0.00 H new ATOM 0 HD3 ARG B 6 2.814 0.664 -0.456 1.00 0.00 H new ATOM 0 HE ARG B 6 1.239 -0.661 -1.620 1.00 0.00 H new ATOM 0 HH11 ARG B 6 2.520 1.685 -4.061 1.00 0.00 H new ATOM 0 HH12 ARG B 6 1.930 0.724 -5.420 1.00 0.00 H new ATOM 0 HH21 ARG B 6 0.659 -1.942 -3.414 1.00 0.00 H new ATOM 0 HH22 ARG B 6 0.877 -1.328 -5.056 1.00 0.00 H new ATOM 597 N HIS B 7 -0.171 3.779 1.420 1.00 0.00 N ATOM 598 CA HIS B 7 -1.472 3.406 1.938 1.00 0.00 C ATOM 599 C HIS B 7 -2.497 4.509 1.784 1.00 0.00 C ATOM 600 O HIS B 7 -3.483 4.249 1.121 1.00 0.00 O ATOM 601 CB HIS B 7 -1.431 2.897 3.406 1.00 0.00 C ATOM 602 CG HIS B 7 -2.749 2.421 3.944 1.00 0.00 C ATOM 603 ND1 HIS B 7 -3.824 3.134 4.343 1.00 0.00 N flip ATOM 604 CD2 HIS B 7 -3.064 1.101 4.096 1.00 0.00 C flip ATOM 605 CE1 HIS B 7 -4.778 2.242 4.742 1.00 0.00 C flip ATOM 606 NE2 HIS B 7 -4.295 1.022 4.576 1.00 0.00 N flip ATOM 0 H HIS B 7 0.567 3.508 2.069 1.00 0.00 H new ATOM 0 HA HIS B 7 -1.787 2.566 1.319 1.00 0.00 H new ATOM 0 HB2 HIS B 7 -0.711 2.081 3.473 1.00 0.00 H new ATOM 0 HB3 HIS B 7 -1.063 3.700 4.044 1.00 0.00 H new ATOM 0 HD2 HIS B 7 -2.420 0.266 3.865 1.00 0.00 H new ATOM 0 HE1 HIS B 7 -5.756 2.490 5.126 1.00 0.00 H new ATOM 0 HE2 HIS B 7 -4.793 0.157 4.785 1.00 0.00 H new ATOM 615 N GLU B 8 -2.301 5.741 2.346 1.00 0.00 N ATOM 616 CA GLU B 8 -3.174 6.915 2.281 1.00 0.00 C ATOM 617 C GLU B 8 -3.846 7.096 0.910 1.00 0.00 C ATOM 618 O GLU B 8 -5.078 7.089 0.844 1.00 0.00 O ATOM 619 CB GLU B 8 -2.426 8.219 2.726 1.00 0.00 C ATOM 620 CG GLU B 8 -2.240 8.372 4.259 1.00 0.00 C ATOM 621 CD GLU B 8 -1.350 9.574 4.589 1.00 0.00 C ATOM 622 OE1 GLU B 8 -0.114 9.489 4.354 1.00 0.00 O ATOM 623 OE2 GLU B 8 -1.895 10.590 5.099 1.00 0.00 O ATOM 0 H GLU B 8 -1.462 5.934 2.892 1.00 0.00 H new ATOM 0 HA GLU B 8 -3.978 6.728 2.993 1.00 0.00 H new ATOM 0 HB2 GLU B 8 -1.445 8.238 2.252 1.00 0.00 H new ATOM 0 HB3 GLU B 8 -2.977 9.082 2.353 1.00 0.00 H new ATOM 0 HG2 GLU B 8 -3.212 8.494 4.736 1.00 0.00 H new ATOM 0 HG3 GLU B 8 -1.796 7.464 4.667 1.00 0.00 H new ATOM 630 N ARG B 9 -3.056 7.216 -0.206 1.00 0.00 N ATOM 631 CA ARG B 9 -3.537 7.357 -1.577 1.00 0.00 C ATOM 632 C ARG B 9 -4.196 6.070 -2.095 1.00 0.00 C ATOM 633 O ARG B 9 -5.334 6.136 -2.565 1.00 0.00 O ATOM 634 CB ARG B 9 -2.435 7.914 -2.537 1.00 0.00 C ATOM 635 CG ARG B 9 -2.909 8.346 -3.953 1.00 0.00 C ATOM 636 CD ARG B 9 -2.722 7.308 -5.082 1.00 0.00 C ATOM 637 NE ARG B 9 -1.304 7.385 -5.605 1.00 0.00 N ATOM 638 CZ ARG B 9 -0.305 6.456 -5.440 1.00 0.00 C ATOM 639 NH1 ARG B 9 -0.472 5.288 -4.756 1.00 0.00 N ATOM 640 NH2 ARG B 9 0.915 6.731 -5.999 1.00 0.00 N ATOM 0 H ARG B 9 -2.038 7.214 -0.148 1.00 0.00 H new ATOM 0 HA ARG B 9 -4.325 8.110 -1.562 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -1.965 8.772 -2.057 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -1.664 7.152 -2.652 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -3.967 8.603 -3.896 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -2.374 9.254 -4.231 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -2.929 6.306 -4.708 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -3.430 7.500 -5.888 1.00 0.00 H new ATOM 0 HE ARG B 9 -1.063 8.220 -6.140 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -1.375 5.068 -4.335 1.00 0.00 H new ATOM 0 HH12 ARG B 9 0.306 4.635 -4.665 1.00 0.00 H new ATOM 0 HH21 ARG B 9 1.055 7.600 -6.515 1.00 0.00 H new ATOM 0 HH22 ARG B 9 1.683 6.067 -5.899 1.00 0.00 H new ATOM 654 N ARG B 10 -3.519 4.878 -2.009 1.00 0.00 N ATOM 655 CA ARG B 10 -4.009 3.562 -2.437 1.00 0.00 C ATOM 656 C ARG B 10 -5.355 3.197 -1.778 1.00 0.00 C ATOM 657 O ARG B 10 -6.253 2.748 -2.482 1.00 0.00 O ATOM 658 CB ARG B 10 -2.916 2.458 -2.223 1.00 0.00 C ATOM 659 CG ARG B 10 -3.223 1.021 -2.729 1.00 0.00 C ATOM 660 CD ARG B 10 -2.007 0.066 -2.655 1.00 0.00 C ATOM 661 NE ARG B 10 -2.397 -1.369 -2.949 1.00 0.00 N ATOM 662 CZ ARG B 10 -2.416 -1.995 -4.169 1.00 0.00 C ATOM 663 NH1 ARG B 10 -2.164 -1.366 -5.349 1.00 0.00 N ATOM 664 NH2 ARG B 10 -2.705 -3.331 -4.171 1.00 0.00 N ATOM 0 H ARG B 10 -2.578 4.828 -1.620 1.00 0.00 H new ATOM 0 HA ARG B 10 -4.207 3.617 -3.507 1.00 0.00 H new ATOM 0 HB2 ARG B 10 -2.001 2.795 -2.710 1.00 0.00 H new ATOM 0 HB3 ARG B 10 -2.706 2.398 -1.155 1.00 0.00 H new ATOM 0 HG2 ARG B 10 -4.039 0.603 -2.139 1.00 0.00 H new ATOM 0 HG3 ARG B 10 -3.570 1.074 -3.761 1.00 0.00 H new ATOM 0 HD2 ARG B 10 -1.248 0.389 -3.367 1.00 0.00 H new ATOM 0 HD3 ARG B 10 -1.559 0.125 -1.663 1.00 0.00 H new ATOM 0 HE ARG B 10 -2.678 -1.934 -2.147 1.00 0.00 H new ATOM 0 HH11 ARG B 10 -1.945 -0.370 -5.359 1.00 0.00 H new ATOM 0 HH12 ARG B 10 -2.194 -1.891 -6.223 1.00 0.00 H new ATOM 0 HH21 ARG B 10 -2.893 -3.813 -3.292 1.00 0.00 H new ATOM 0 HH22 ARG B 10 -2.732 -3.846 -5.051 1.00 0.00 H new ATOM 678 N ARG B 11 -5.527 3.426 -0.437 1.00 0.00 N ATOM 679 CA ARG B 11 -6.682 3.256 0.434 1.00 0.00 C ATOM 680 C ARG B 11 -7.888 3.921 -0.209 1.00 0.00 C ATOM 681 O ARG B 11 -8.854 3.211 -0.459 1.00 0.00 O ATOM 682 CB ARG B 11 -6.403 3.773 1.870 1.00 0.00 C ATOM 683 CG ARG B 11 -7.508 3.565 2.922 1.00 0.00 C ATOM 684 CD ARG B 11 -7.526 4.641 4.011 1.00 0.00 C ATOM 685 NE ARG B 11 -8.429 4.173 5.131 1.00 0.00 N ATOM 686 CZ ARG B 11 -9.672 4.668 5.442 1.00 0.00 C ATOM 687 NH1 ARG B 11 -10.225 5.744 4.811 1.00 0.00 N ATOM 688 NH2 ARG B 11 -10.386 4.048 6.432 1.00 0.00 N ATOM 0 H ARG B 11 -4.739 3.781 0.105 1.00 0.00 H new ATOM 0 HA ARG B 11 -6.897 2.193 0.548 1.00 0.00 H new ATOM 0 HB2 ARG B 11 -5.496 3.289 2.233 1.00 0.00 H new ATOM 0 HB3 ARG B 11 -6.192 4.841 1.809 1.00 0.00 H new ATOM 0 HG2 ARG B 11 -8.476 3.550 2.422 1.00 0.00 H new ATOM 0 HG3 ARG B 11 -7.375 2.589 3.389 1.00 0.00 H new ATOM 0 HD2 ARG B 11 -6.518 4.818 4.386 1.00 0.00 H new ATOM 0 HD3 ARG B 11 -7.885 5.586 3.604 1.00 0.00 H new ATOM 0 HE ARG B 11 -8.079 3.413 5.714 1.00 0.00 H new ATOM 0 HH11 ARG B 11 -9.711 6.220 4.070 1.00 0.00 H new ATOM 0 HH12 ARG B 11 -11.153 6.072 5.080 1.00 0.00 H new ATOM 0 HH21 ARG B 11 -9.992 3.241 6.916 1.00 0.00 H new ATOM 0 HH22 ARG B 11 -11.312 4.393 6.685 1.00 0.00 H new ATOM 702 N LYS B 12 -7.848 5.261 -0.523 1.00 0.00 N ATOM 703 CA LYS B 12 -8.893 6.047 -1.191 1.00 0.00 C ATOM 704 C LYS B 12 -9.508 5.280 -2.371 1.00 0.00 C ATOM 705 O LYS B 12 -10.722 5.059 -2.389 1.00 0.00 O ATOM 706 CB LYS B 12 -8.408 7.464 -1.646 1.00 0.00 C ATOM 707 CG LYS B 12 -8.091 8.456 -0.500 1.00 0.00 C ATOM 708 CD LYS B 12 -7.477 9.799 -0.969 1.00 0.00 C ATOM 709 CE LYS B 12 -7.114 10.799 0.150 1.00 0.00 C ATOM 710 NZ LYS B 12 -8.314 11.354 0.829 1.00 0.00 N ATOM 0 H LYS B 12 -7.033 5.831 -0.295 1.00 0.00 H new ATOM 0 HA LYS B 12 -9.666 6.208 -0.439 1.00 0.00 H new ATOM 0 HB2 LYS B 12 -7.514 7.344 -2.258 1.00 0.00 H new ATOM 0 HB3 LYS B 12 -9.174 7.904 -2.284 1.00 0.00 H new ATOM 0 HG2 LYS B 12 -9.009 8.662 0.050 1.00 0.00 H new ATOM 0 HG3 LYS B 12 -7.402 7.979 0.197 1.00 0.00 H new ATOM 0 HD2 LYS B 12 -6.576 9.584 -1.544 1.00 0.00 H new ATOM 0 HD3 LYS B 12 -8.181 10.281 -1.647 1.00 0.00 H new ATOM 0 HE2 LYS B 12 -6.482 10.302 0.886 1.00 0.00 H new ATOM 0 HE3 LYS B 12 -6.529 11.616 -0.273 1.00 0.00 H new ATOM 0 HZ1 LYS B 12 -8.016 12.019 1.571 1.00 0.00 H new ATOM 0 HZ2 LYS B 12 -8.906 11.852 0.135 1.00 0.00 H new ATOM 0 HZ3 LYS B 12 -8.860 10.579 1.257 1.00 0.00 H new ATOM 724 N LEU B 13 -8.661 4.817 -3.342 1.00 0.00 N ATOM 725 CA LEU B 13 -9.031 4.026 -4.510 1.00 0.00 C ATOM 726 C LEU B 13 -9.554 2.649 -4.160 1.00 0.00 C ATOM 727 O LEU B 13 -10.609 2.277 -4.662 1.00 0.00 O ATOM 728 CB LEU B 13 -7.966 3.951 -5.616 1.00 0.00 C ATOM 729 CG LEU B 13 -7.643 5.322 -6.292 1.00 0.00 C ATOM 730 CD1 LEU B 13 -8.860 6.274 -6.532 1.00 0.00 C ATOM 731 CD2 LEU B 13 -6.425 6.026 -5.640 1.00 0.00 C ATOM 0 H LEU B 13 -7.659 5.007 -3.309 1.00 0.00 H new ATOM 0 HA LEU B 13 -9.855 4.596 -4.939 1.00 0.00 H new ATOM 0 HB2 LEU B 13 -7.048 3.543 -5.193 1.00 0.00 H new ATOM 0 HB3 LEU B 13 -8.303 3.252 -6.382 1.00 0.00 H new ATOM 0 HG LEU B 13 -7.353 5.053 -7.308 1.00 0.00 H new ATOM 0 HD11 LEU B 13 -8.515 7.193 -7.006 1.00 0.00 H new ATOM 0 HD12 LEU B 13 -9.585 5.782 -7.180 1.00 0.00 H new ATOM 0 HD13 LEU B 13 -9.330 6.512 -5.578 1.00 0.00 H new ATOM 0 HD21 LEU B 13 -6.240 6.974 -6.144 1.00 0.00 H new ATOM 0 HD22 LEU B 13 -6.632 6.210 -4.586 1.00 0.00 H new ATOM 0 HD23 LEU B 13 -5.545 5.389 -5.731 1.00 0.00 H new ATOM 743 N ALA B 14 -8.848 1.885 -3.280 1.00 0.00 N ATOM 744 CA ALA B 14 -9.186 0.567 -2.766 1.00 0.00 C ATOM 745 C ALA B 14 -10.579 0.522 -2.198 1.00 0.00 C ATOM 746 O ALA B 14 -11.339 -0.388 -2.545 1.00 0.00 O ATOM 747 CB ALA B 14 -8.233 0.096 -1.662 1.00 0.00 C ATOM 0 H ALA B 14 -7.964 2.218 -2.895 1.00 0.00 H new ATOM 0 HA ALA B 14 -9.103 -0.093 -3.630 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -8.535 -0.893 -1.318 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -7.217 0.049 -2.054 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -8.268 0.797 -0.828 1.00 0.00 H new ATOM 753 N ILE B 15 -10.944 1.534 -1.340 1.00 0.00 N ATOM 754 CA ILE B 15 -12.258 1.661 -0.764 1.00 0.00 C ATOM 755 C ILE B 15 -13.246 1.804 -1.921 1.00 0.00 C ATOM 756 O ILE B 15 -14.134 0.963 -2.056 1.00 0.00 O ATOM 757 CB ILE B 15 -12.571 2.718 0.325 1.00 0.00 C ATOM 758 CG1 ILE B 15 -11.491 2.952 1.428 1.00 0.00 C ATOM 759 CG2 ILE B 15 -13.898 2.244 0.971 1.00 0.00 C ATOM 760 CD1 ILE B 15 -11.040 4.403 1.476 1.00 0.00 C ATOM 0 H ILE B 15 -10.302 2.272 -1.050 1.00 0.00 H new ATOM 0 HA ILE B 15 -12.342 0.754 -0.165 1.00 0.00 H new ATOM 0 HB ILE B 15 -12.615 3.691 -0.163 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -11.894 2.664 2.399 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -10.631 2.310 1.237 1.00 0.00 H new ATOM 0 HG21 ILE B 15 -14.190 2.942 1.756 1.00 0.00 H new ATOM 0 HG22 ILE B 15 -14.679 2.205 0.211 1.00 0.00 H new ATOM 0 HG23 ILE B 15 -13.760 1.252 1.401 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -10.288 4.525 2.256 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -10.612 4.683 0.513 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -11.895 5.043 1.693 1.00 0.00 H new ATOM 772 N GLU B 16 -13.089 2.870 -2.766 1.00 0.00 N ATOM 773 CA GLU B 16 -13.927 3.196 -3.901 1.00 0.00 C ATOM 774 C GLU B 16 -14.118 2.033 -4.919 1.00 0.00 C ATOM 775 O GLU B 16 -15.170 1.957 -5.556 1.00 0.00 O ATOM 776 CB GLU B 16 -13.382 4.491 -4.617 1.00 0.00 C ATOM 777 CG GLU B 16 -14.345 5.168 -5.623 1.00 0.00 C ATOM 778 CD GLU B 16 -13.719 6.440 -6.207 1.00 0.00 C ATOM 779 OE1 GLU B 16 -12.739 6.324 -6.992 1.00 0.00 O ATOM 780 OE2 GLU B 16 -14.225 7.548 -5.882 1.00 0.00 O ATOM 0 H GLU B 16 -12.330 3.540 -2.643 1.00 0.00 H new ATOM 0 HA GLU B 16 -14.923 3.383 -3.499 1.00 0.00 H new ATOM 0 HB2 GLU B 16 -13.117 5.220 -3.852 1.00 0.00 H new ATOM 0 HB3 GLU B 16 -12.463 4.232 -5.143 1.00 0.00 H new ATOM 0 HG2 GLU B 16 -14.584 4.473 -6.428 1.00 0.00 H new ATOM 0 HG3 GLU B 16 -15.283 5.415 -5.125 1.00 0.00 H new