USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 366 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 Set 1.1: A 693 TYR OH : rot 166:sc= 0.756 USER MOD Set 1.2: A 715 LYS NZ :NH3+ 159:sc= 1.88 (180deg=1.01) USER MOD Single : A 665 TYR OH : rot 180:sc= -0.694 USER MOD Single : A 666 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 667 MET CE :methyl 140:sc= -0.179 (180deg=-0.865) USER MOD Single : A 674 MET CE :methyl -177:sc= -0.535 (180deg=-0.555) USER MOD Single : A 687 GLN : amide:sc= -0.134 K(o=-0.13,f=-0.71) USER MOD Single : A 689 SER OG : rot 68:sc= 1.15 USER MOD Single : A 694 THR OG1 : rot -83:sc= 1.24 USER MOD Single : A 695 GLN : amide:sc= 0.0718 K(o=0.072,f=-0.85) USER MOD Single : A 701 MET CE :methyl -109:sc= -0.0105 (180deg=-2.13) USER MOD Single : A 704 MET CE :methyl -161:sc= -0.159 (180deg=-0.718) USER MOD Single : A 705 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 710 ASN : amide:sc= 0 X(o=0,f=-0.098) USER MOD Single : A 711 GLN :FLIP amide:sc=-0.00951 F(o=-1.3,f=-0.0095) USER MOD Single : A 712 TYR OH : rot -157:sc= 0.0462 USER MOD Single : A 713 TYR OH : rot 9:sc= 0.359 USER MOD Single : A 714 GLN :FLIP amide:sc=-0.00963 F(o=-1.1,f=-0.0096) USER MOD ----------------------------------------------------------------- ATOM 628 N TYR A 665 -2.546 -8.023 -1.585 1.00 0.30 N ATOM 629 CA TYR A 665 -1.850 -6.924 -0.937 1.00 0.25 C ATOM 630 C TYR A 665 -0.944 -7.415 0.189 1.00 0.22 C ATOM 631 O TYR A 665 0.139 -6.876 0.393 1.00 0.22 O ATOM 632 CB TYR A 665 -2.842 -5.860 -0.442 1.00 0.27 C ATOM 633 CG TYR A 665 -3.996 -6.370 0.402 1.00 0.35 C ATOM 634 CD1 TYR A 665 -5.065 -7.047 -0.172 1.00 0.48 C ATOM 635 CD2 TYR A 665 -4.027 -6.141 1.770 1.00 0.42 C ATOM 636 CE1 TYR A 665 -6.127 -7.483 0.592 1.00 0.62 C ATOM 637 CE2 TYR A 665 -5.088 -6.580 2.543 1.00 0.56 C ATOM 638 CZ TYR A 665 -6.133 -7.249 1.949 1.00 0.64 C ATOM 639 OH TYR A 665 -7.189 -7.684 2.713 1.00 0.81 O ATOM 0 HA TYR A 665 -1.206 -6.456 -1.682 1.00 0.25 H new ATOM 0 HB2 TYR A 665 -2.291 -5.120 0.139 1.00 0.27 H new ATOM 0 HB3 TYR A 665 -3.252 -5.343 -1.309 1.00 0.27 H new ATOM 0 HD1 TYR A 665 -5.064 -7.235 -1.235 1.00 0.48 H new ATOM 0 HD2 TYR A 665 -3.211 -5.612 2.239 1.00 0.42 H new ATOM 0 HE1 TYR A 665 -6.950 -8.006 0.128 1.00 0.62 H new ATOM 0 HE2 TYR A 665 -5.095 -6.398 3.608 1.00 0.56 H new ATOM 0 HH TYR A 665 -7.037 -7.440 3.650 1.00 0.81 H new ATOM 649 N MET A 666 -1.361 -8.459 0.891 1.00 0.25 N ATOM 650 CA MET A 666 -0.540 -9.008 1.965 1.00 0.28 C ATOM 651 C MET A 666 0.674 -9.723 1.395 1.00 0.25 C ATOM 652 O MET A 666 1.776 -9.612 1.929 1.00 0.25 O ATOM 653 CB MET A 666 -1.343 -9.953 2.860 1.00 0.37 C ATOM 654 CG MET A 666 -2.247 -9.227 3.846 1.00 0.48 C ATOM 655 SD MET A 666 -1.350 -8.022 4.846 1.00 1.17 S ATOM 656 CE MET A 666 -2.651 -7.451 5.937 1.00 1.14 C ATOM 0 H MET A 666 -2.249 -8.938 0.741 1.00 0.25 H new ATOM 0 HA MET A 666 -0.202 -8.174 2.581 1.00 0.28 H new ATOM 0 HB2 MET A 666 -1.951 -10.606 2.234 1.00 0.37 H new ATOM 0 HB3 MET A 666 -0.654 -10.592 3.412 1.00 0.37 H new ATOM 0 HG2 MET A 666 -3.043 -8.721 3.300 1.00 0.48 H new ATOM 0 HG3 MET A 666 -2.724 -9.956 4.502 1.00 0.48 H new ATOM 0 HE1 MET A 666 -2.251 -6.699 6.618 1.00 1.14 H new ATOM 0 HE2 MET A 666 -3.456 -7.014 5.346 1.00 1.14 H new ATOM 0 HE3 MET A 666 -3.039 -8.292 6.512 1.00 1.14 H new ATOM 666 N MET A 667 0.476 -10.426 0.289 1.00 0.26 N ATOM 667 CA MET A 667 1.571 -11.117 -0.377 1.00 0.27 C ATOM 668 C MET A 667 2.577 -10.100 -0.902 1.00 0.23 C ATOM 669 O MET A 667 3.780 -10.207 -0.657 1.00 0.23 O ATOM 670 CB MET A 667 1.046 -11.964 -1.538 1.00 0.34 C ATOM 671 CG MET A 667 2.143 -12.674 -2.320 1.00 0.47 C ATOM 672 SD MET A 667 1.547 -13.423 -3.851 1.00 1.20 S ATOM 673 CE MET A 667 1.028 -11.971 -4.765 1.00 1.10 C ATOM 0 H MET A 667 -0.431 -10.533 -0.165 1.00 0.26 H new ATOM 0 HA MET A 667 2.057 -11.774 0.344 1.00 0.27 H new ATOM 0 HB2 MET A 667 0.350 -12.707 -1.149 1.00 0.34 H new ATOM 0 HB3 MET A 667 0.483 -11.324 -2.218 1.00 0.34 H new ATOM 0 HG2 MET A 667 2.934 -11.961 -2.555 1.00 0.47 H new ATOM 0 HG3 MET A 667 2.587 -13.447 -1.693 1.00 0.47 H new ATOM 0 HE1 MET A 667 1.307 -12.082 -5.813 1.00 1.10 H new ATOM 0 HE2 MET A 667 -0.053 -11.859 -4.687 1.00 1.10 H new ATOM 0 HE3 MET A 667 1.514 -11.088 -4.351 1.00 1.10 H new ATOM 683 N LEU A 668 2.062 -9.100 -1.604 1.00 0.21 N ATOM 684 CA LEU A 668 2.898 -8.065 -2.192 1.00 0.19 C ATOM 685 C LEU A 668 3.581 -7.236 -1.110 1.00 0.17 C ATOM 686 O LEU A 668 4.714 -6.786 -1.290 1.00 0.17 O ATOM 687 CB LEU A 668 2.069 -7.164 -3.111 1.00 0.21 C ATOM 688 CG LEU A 668 1.416 -7.868 -4.306 1.00 0.30 C ATOM 689 CD1 LEU A 668 0.577 -6.890 -5.112 1.00 0.82 C ATOM 690 CD2 LEU A 668 2.470 -8.523 -5.186 1.00 0.80 C ATOM 0 H LEU A 668 1.064 -8.984 -1.780 1.00 0.21 H new ATOM 0 HA LEU A 668 3.671 -8.552 -2.786 1.00 0.19 H new ATOM 0 HB2 LEU A 668 1.287 -6.690 -2.518 1.00 0.21 H new ATOM 0 HB3 LEU A 668 2.711 -6.367 -3.487 1.00 0.21 H new ATOM 0 HG LEU A 668 0.758 -8.648 -3.924 1.00 0.30 H new ATOM 0 HD11 LEU A 668 0.122 -7.410 -5.955 1.00 0.82 H new ATOM 0 HD12 LEU A 668 -0.206 -6.473 -4.478 1.00 0.82 H new ATOM 0 HD13 LEU A 668 1.212 -6.085 -5.481 1.00 0.82 H new ATOM 0 HD21 LEU A 668 1.985 -9.017 -6.028 1.00 0.80 H new ATOM 0 HD22 LEU A 668 3.157 -7.763 -5.558 1.00 0.80 H new ATOM 0 HD23 LEU A 668 3.024 -9.259 -4.604 1.00 0.80 H new ATOM 702 N ALA A 669 2.917 -7.064 0.030 1.00 0.18 N ATOM 703 CA ALA A 669 3.494 -6.294 1.121 1.00 0.19 C ATOM 704 C ALA A 669 4.553 -7.111 1.843 1.00 0.20 C ATOM 705 O ALA A 669 5.564 -6.574 2.281 1.00 0.22 O ATOM 706 CB ALA A 669 2.420 -5.848 2.096 1.00 0.23 C ATOM 0 H ALA A 669 1.989 -7.444 0.219 1.00 0.18 H new ATOM 0 HA ALA A 669 3.963 -5.405 0.698 1.00 0.19 H new ATOM 0 HB1 ALA A 669 2.876 -5.274 2.903 1.00 0.23 H new ATOM 0 HB2 ALA A 669 1.692 -5.226 1.576 1.00 0.23 H new ATOM 0 HB3 ALA A 669 1.920 -6.723 2.511 1.00 0.23 H new ATOM 712 N ARG A 670 4.314 -8.414 1.960 1.00 0.22 N ATOM 713 CA ARG A 670 5.292 -9.323 2.539 1.00 0.26 C ATOM 714 C ARG A 670 6.536 -9.360 1.661 1.00 0.23 C ATOM 715 O ARG A 670 7.667 -9.311 2.156 1.00 0.25 O ATOM 716 CB ARG A 670 4.699 -10.726 2.666 1.00 0.33 C ATOM 717 CG ARG A 670 5.654 -11.749 3.256 1.00 0.41 C ATOM 718 CD ARG A 670 5.024 -13.130 3.286 1.00 0.83 C ATOM 719 NE ARG A 670 5.928 -14.141 3.826 1.00 1.62 N ATOM 720 CZ ARG A 670 5.739 -15.453 3.685 1.00 2.33 C ATOM 721 NH1 ARG A 670 4.696 -15.909 3.001 1.00 2.41 N ATOM 722 NH2 ARG A 670 6.600 -16.310 4.218 1.00 3.33 N ATOM 0 H ARG A 670 3.449 -8.863 1.660 1.00 0.22 H new ATOM 0 HA ARG A 670 5.563 -8.969 3.533 1.00 0.26 H new ATOM 0 HB2 ARG A 670 3.806 -10.677 3.288 1.00 0.33 H new ATOM 0 HB3 ARG A 670 4.382 -11.066 1.680 1.00 0.33 H new ATOM 0 HG2 ARG A 670 6.571 -11.777 2.668 1.00 0.41 H new ATOM 0 HG3 ARG A 670 5.933 -11.451 4.267 1.00 0.41 H new ATOM 0 HD2 ARG A 670 4.116 -13.099 3.888 1.00 0.83 H new ATOM 0 HD3 ARG A 670 4.728 -13.413 2.276 1.00 0.83 H new ATOM 0 HE ARG A 670 6.751 -13.826 4.340 1.00 1.62 H new ATOM 0 HH11 ARG A 670 4.036 -15.255 2.581 1.00 2.41 H new ATOM 0 HH12 ARG A 670 4.555 -16.914 2.895 1.00 2.41 H new ATOM 0 HH21 ARG A 670 7.408 -15.965 4.737 1.00 3.33 H new ATOM 0 HH22 ARG A 670 6.454 -17.314 4.109 1.00 3.33 H new ATOM 736 N GLU A 671 6.315 -9.410 0.352 1.00 0.22 N ATOM 737 CA GLU A 671 7.402 -9.400 -0.610 1.00 0.23 C ATOM 738 C GLU A 671 8.169 -8.085 -0.484 1.00 0.19 C ATOM 739 O GLU A 671 9.399 -8.071 -0.404 1.00 0.21 O ATOM 740 CB GLU A 671 6.833 -9.568 -2.024 1.00 0.30 C ATOM 741 CG GLU A 671 7.875 -9.828 -3.101 1.00 0.38 C ATOM 742 CD GLU A 671 8.592 -11.150 -2.927 1.00 0.99 C ATOM 743 OE1 GLU A 671 9.786 -11.234 -3.280 1.00 1.89 O ATOM 744 OE2 GLU A 671 7.961 -12.119 -2.454 1.00 1.11 O ATOM 0 H GLU A 671 5.386 -9.458 -0.065 1.00 0.22 H new ATOM 0 HA GLU A 671 8.087 -10.225 -0.414 1.00 0.23 H new ATOM 0 HB2 GLU A 671 6.121 -10.394 -2.019 1.00 0.30 H new ATOM 0 HB3 GLU A 671 6.276 -8.669 -2.286 1.00 0.30 H new ATOM 0 HG2 GLU A 671 7.392 -9.809 -4.078 1.00 0.38 H new ATOM 0 HG3 GLU A 671 8.607 -9.021 -3.092 1.00 0.38 H new ATOM 751 N ALA A 672 7.424 -6.983 -0.426 1.00 0.17 N ATOM 752 CA ALA A 672 8.010 -5.662 -0.231 1.00 0.18 C ATOM 753 C ALA A 672 8.788 -5.592 1.079 1.00 0.20 C ATOM 754 O ALA A 672 9.877 -5.023 1.135 1.00 0.23 O ATOM 755 CB ALA A 672 6.927 -4.594 -0.253 1.00 0.21 C ATOM 0 H ALA A 672 6.408 -6.981 -0.512 1.00 0.17 H new ATOM 0 HA ALA A 672 8.706 -5.480 -1.050 1.00 0.18 H new ATOM 0 HB1 ALA A 672 7.380 -3.613 -0.106 1.00 0.21 H new ATOM 0 HB2 ALA A 672 6.414 -4.616 -1.214 1.00 0.21 H new ATOM 0 HB3 ALA A 672 6.210 -4.786 0.546 1.00 0.21 H new ATOM 761 N GLU A 673 8.226 -6.184 2.127 1.00 0.22 N ATOM 762 CA GLU A 673 8.858 -6.198 3.437 1.00 0.28 C ATOM 763 C GLU A 673 10.185 -6.941 3.372 1.00 0.28 C ATOM 764 O GLU A 673 11.189 -6.493 3.938 1.00 0.31 O ATOM 765 CB GLU A 673 7.931 -6.847 4.466 1.00 0.34 C ATOM 766 CG GLU A 673 8.491 -6.857 5.876 1.00 0.70 C ATOM 767 CD GLU A 673 7.501 -7.392 6.886 1.00 1.08 C ATOM 768 OE1 GLU A 673 6.721 -6.588 7.439 1.00 1.16 O ATOM 769 OE2 GLU A 673 7.500 -8.615 7.136 1.00 1.76 O ATOM 0 H GLU A 673 7.327 -6.664 2.092 1.00 0.22 H new ATOM 0 HA GLU A 673 9.050 -5.170 3.745 1.00 0.28 H new ATOM 0 HB2 GLU A 673 6.978 -6.318 4.467 1.00 0.34 H new ATOM 0 HB3 GLU A 673 7.725 -7.873 4.160 1.00 0.34 H new ATOM 0 HG2 GLU A 673 9.395 -7.465 5.900 1.00 0.70 H new ATOM 0 HG3 GLU A 673 8.780 -5.844 6.156 1.00 0.70 H new ATOM 776 N MET A 674 10.194 -8.062 2.657 1.00 0.27 N ATOM 777 CA MET A 674 11.415 -8.837 2.482 1.00 0.31 C ATOM 778 C MET A 674 12.419 -8.072 1.630 1.00 0.29 C ATOM 779 O MET A 674 13.619 -8.117 1.890 1.00 0.34 O ATOM 780 CB MET A 674 11.131 -10.202 1.846 1.00 0.36 C ATOM 781 CG MET A 674 10.301 -11.128 2.719 1.00 0.54 C ATOM 782 SD MET A 674 10.245 -12.815 2.084 1.00 0.60 S ATOM 783 CE MET A 674 9.514 -12.558 0.470 1.00 0.79 C ATOM 0 H MET A 674 9.374 -8.451 2.192 1.00 0.27 H new ATOM 0 HA MET A 674 11.837 -9.004 3.473 1.00 0.31 H new ATOM 0 HB2 MET A 674 10.613 -10.050 0.899 1.00 0.36 H new ATOM 0 HB3 MET A 674 12.079 -10.689 1.616 1.00 0.36 H new ATOM 0 HG2 MET A 674 10.714 -11.137 3.728 1.00 0.54 H new ATOM 0 HG3 MET A 674 9.286 -10.738 2.793 1.00 0.54 H new ATOM 0 HE1 MET A 674 9.367 -13.520 -0.020 1.00 0.79 H new ATOM 0 HE2 MET A 674 8.552 -12.057 0.582 1.00 0.79 H new ATOM 0 HE3 MET A 674 10.177 -11.939 -0.135 1.00 0.79 H new ATOM 793 N LEU A 675 11.930 -7.352 0.627 1.00 0.26 N ATOM 794 CA LEU A 675 12.798 -6.578 -0.255 1.00 0.27 C ATOM 795 C LEU A 675 13.353 -5.353 0.457 1.00 0.30 C ATOM 796 O LEU A 675 14.444 -4.886 0.143 1.00 0.39 O ATOM 797 CB LEU A 675 12.029 -6.132 -1.507 1.00 0.27 C ATOM 798 CG LEU A 675 12.168 -7.026 -2.746 1.00 0.32 C ATOM 799 CD1 LEU A 675 13.585 -6.970 -3.286 1.00 0.53 C ATOM 800 CD2 LEU A 675 11.775 -8.464 -2.442 1.00 0.47 C ATOM 0 H LEU A 675 10.937 -7.288 0.404 1.00 0.26 H new ATOM 0 HA LEU A 675 13.629 -7.220 -0.547 1.00 0.27 H new ATOM 0 HB2 LEU A 675 10.971 -6.063 -1.252 1.00 0.27 H new ATOM 0 HB3 LEU A 675 12.359 -5.127 -1.771 1.00 0.27 H new ATOM 0 HG LEU A 675 11.486 -6.646 -3.506 1.00 0.32 H new ATOM 0 HD11 LEU A 675 13.665 -7.610 -4.165 1.00 0.53 H new ATOM 0 HD12 LEU A 675 13.829 -5.944 -3.561 1.00 0.53 H new ATOM 0 HD13 LEU A 675 14.280 -7.316 -2.521 1.00 0.53 H new ATOM 0 HD21 LEU A 675 11.885 -9.069 -3.342 1.00 0.47 H new ATOM 0 HD22 LEU A 675 12.420 -8.859 -1.657 1.00 0.47 H new ATOM 0 HD23 LEU A 675 10.738 -8.495 -2.109 1.00 0.47 H new ATOM 812 N PHE A 676 12.594 -4.822 1.402 1.00 0.30 N ATOM 813 CA PHE A 676 12.991 -3.602 2.083 1.00 0.37 C ATOM 814 C PHE A 676 13.967 -3.877 3.223 1.00 0.42 C ATOM 815 O PHE A 676 15.036 -3.269 3.291 1.00 0.46 O ATOM 816 CB PHE A 676 11.761 -2.854 2.612 1.00 0.44 C ATOM 817 CG PHE A 676 12.101 -1.532 3.237 1.00 0.56 C ATOM 818 CD1 PHE A 676 11.693 -1.244 4.530 1.00 0.68 C ATOM 819 CD2 PHE A 676 12.818 -0.577 2.534 1.00 0.69 C ATOM 820 CE1 PHE A 676 11.994 -0.028 5.109 1.00 0.78 C ATOM 821 CE2 PHE A 676 13.123 0.639 3.110 1.00 0.82 C ATOM 822 CZ PHE A 676 12.749 0.910 4.384 1.00 0.82 C ATOM 0 H PHE A 676 11.705 -5.214 1.713 1.00 0.30 H new ATOM 0 HA PHE A 676 13.502 -2.977 1.351 1.00 0.37 H new ATOM 0 HB2 PHE A 676 11.061 -2.693 1.792 1.00 0.44 H new ATOM 0 HB3 PHE A 676 11.252 -3.477 3.348 1.00 0.44 H new ATOM 0 HD1 PHE A 676 11.134 -1.979 5.090 1.00 0.68 H new ATOM 0 HD2 PHE A 676 13.141 -0.787 1.525 1.00 0.69 H new ATOM 0 HE1 PHE A 676 11.653 0.200 6.108 1.00 0.78 H new ATOM 0 HE2 PHE A 676 13.664 1.381 2.541 1.00 0.82 H new ATOM 0 HZ PHE A 676 13.031 1.846 4.842 1.00 0.82 H new ATOM 944 N ASP A 685 16.290 -3.887 -1.831 1.00 0.36 N ATOM 945 CA ASP A 685 16.253 -2.889 -2.889 1.00 0.32 C ATOM 946 C ASP A 685 15.122 -1.904 -2.626 1.00 0.27 C ATOM 947 O ASP A 685 13.955 -2.222 -2.852 1.00 0.26 O ATOM 948 CB ASP A 685 16.057 -3.547 -4.259 1.00 0.35 C ATOM 949 CG ASP A 685 16.059 -2.530 -5.382 1.00 0.95 C ATOM 950 OD1 ASP A 685 17.155 -2.159 -5.849 1.00 1.09 O ATOM 951 OD2 ASP A 685 14.969 -2.094 -5.801 1.00 1.68 O ATOM 0 HA ASP A 685 17.206 -2.361 -2.896 1.00 0.32 H new ATOM 0 HB2 ASP A 685 16.850 -4.276 -4.428 1.00 0.35 H new ATOM 0 HB3 ASP A 685 15.114 -4.094 -4.267 1.00 0.35 H new ATOM 956 N PRO A 686 15.454 -0.698 -2.126 1.00 0.29 N ATOM 957 CA PRO A 686 14.455 0.318 -1.762 1.00 0.29 C ATOM 958 C PRO A 686 13.486 0.648 -2.897 1.00 0.25 C ATOM 959 O PRO A 686 12.319 0.961 -2.651 1.00 0.25 O ATOM 960 CB PRO A 686 15.296 1.549 -1.416 1.00 0.37 C ATOM 961 CG PRO A 686 16.634 1.015 -1.039 1.00 0.42 C ATOM 962 CD PRO A 686 16.834 -0.234 -1.861 1.00 0.37 C ATOM 0 HA PRO A 686 13.821 -0.033 -0.948 1.00 0.29 H new ATOM 0 HB2 PRO A 686 15.368 2.228 -2.266 1.00 0.37 H new ATOM 0 HB3 PRO A 686 14.851 2.112 -0.595 1.00 0.37 H new ATOM 0 HG2 PRO A 686 17.417 1.745 -1.244 1.00 0.42 H new ATOM 0 HG3 PRO A 686 16.678 0.791 0.027 1.00 0.42 H new ATOM 0 HD2 PRO A 686 17.371 -0.024 -2.786 1.00 0.37 H new ATOM 0 HD3 PRO A 686 17.412 -0.983 -1.319 1.00 0.37 H new ATOM 970 N GLN A 687 13.958 0.560 -4.134 1.00 0.25 N ATOM 971 CA GLN A 687 13.129 0.896 -5.280 1.00 0.27 C ATOM 972 C GLN A 687 12.034 -0.148 -5.467 1.00 0.23 C ATOM 973 O GLN A 687 10.843 0.187 -5.502 1.00 0.24 O ATOM 974 CB GLN A 687 13.968 1.020 -6.552 1.00 0.35 C ATOM 975 CG GLN A 687 13.161 1.455 -7.765 1.00 0.65 C ATOM 976 CD GLN A 687 12.470 2.797 -7.566 1.00 1.23 C ATOM 977 OE1 GLN A 687 12.976 3.673 -6.862 1.00 2.21 O ATOM 978 NE2 GLN A 687 11.294 2.955 -8.157 1.00 1.23 N ATOM 0 H GLN A 687 14.905 0.261 -4.367 1.00 0.25 H new ATOM 0 HA GLN A 687 12.665 1.863 -5.087 1.00 0.27 H new ATOM 0 HB2 GLN A 687 14.770 1.738 -6.381 1.00 0.35 H new ATOM 0 HB3 GLN A 687 14.439 0.060 -6.763 1.00 0.35 H new ATOM 0 HG2 GLN A 687 13.820 1.516 -8.631 1.00 0.65 H new ATOM 0 HG3 GLN A 687 12.412 0.696 -7.988 1.00 0.65 H new ATOM 0 HE21 GLN A 687 10.908 2.207 -8.732 1.00 1.23 H new ATOM 0 HE22 GLN A 687 10.775 3.825 -8.036 1.00 1.23 H new ATOM 987 N ARG A 688 12.430 -1.417 -5.539 1.00 0.22 N ATOM 988 CA ARG A 688 11.475 -2.494 -5.718 1.00 0.23 C ATOM 989 C ARG A 688 10.587 -2.593 -4.491 1.00 0.18 C ATOM 990 O ARG A 688 9.419 -2.960 -4.589 1.00 0.20 O ATOM 991 CB ARG A 688 12.180 -3.833 -5.955 1.00 0.29 C ATOM 992 CG ARG A 688 11.221 -4.952 -6.323 1.00 0.70 C ATOM 993 CD ARG A 688 11.927 -6.287 -6.479 1.00 0.78 C ATOM 994 NE ARG A 688 10.992 -7.343 -6.872 1.00 1.67 N ATOM 995 CZ ARG A 688 11.162 -8.640 -6.611 1.00 2.16 C ATOM 996 NH1 ARG A 688 12.256 -9.068 -5.991 1.00 1.85 N ATOM 997 NH2 ARG A 688 10.236 -9.512 -6.992 1.00 3.24 N ATOM 0 H ARG A 688 13.403 -1.718 -5.476 1.00 0.22 H new ATOM 0 HA ARG A 688 10.871 -2.271 -6.598 1.00 0.23 H new ATOM 0 HB2 ARG A 688 12.914 -3.715 -6.752 1.00 0.29 H new ATOM 0 HB3 ARG A 688 12.728 -4.113 -5.055 1.00 0.29 H new ATOM 0 HG2 ARG A 688 10.453 -5.037 -5.554 1.00 0.70 H new ATOM 0 HG3 ARG A 688 10.713 -4.701 -7.254 1.00 0.70 H new ATOM 0 HD2 ARG A 688 12.714 -6.199 -7.228 1.00 0.78 H new ATOM 0 HD3 ARG A 688 12.409 -6.557 -5.540 1.00 0.78 H new ATOM 0 HE ARG A 688 10.152 -7.068 -7.381 1.00 1.67 H new ATOM 0 HH11 ARG A 688 12.976 -8.403 -5.710 1.00 1.85 H new ATOM 0 HH12 ARG A 688 12.376 -10.062 -5.796 1.00 1.85 H new ATOM 0 HH21 ARG A 688 9.401 -9.189 -7.481 1.00 3.24 H new ATOM 0 HH22 ARG A 688 10.359 -10.505 -6.796 1.00 3.24 H new ATOM 1011 N SER A 689 11.153 -2.267 -3.333 1.00 0.16 N ATOM 1012 CA SER A 689 10.387 -2.214 -2.101 1.00 0.17 C ATOM 1013 C SER A 689 9.185 -1.294 -2.261 1.00 0.15 C ATOM 1014 O SER A 689 8.049 -1.713 -2.033 1.00 0.16 O ATOM 1015 CB SER A 689 11.258 -1.739 -0.943 1.00 0.21 C ATOM 1016 OG SER A 689 12.390 -2.572 -0.783 1.00 1.11 O ATOM 0 H SER A 689 12.141 -2.036 -3.226 1.00 0.16 H new ATOM 0 HA SER A 689 10.033 -3.221 -1.878 1.00 0.17 H new ATOM 0 HB2 SER A 689 11.580 -0.713 -1.123 1.00 0.21 H new ATOM 0 HB3 SER A 689 10.674 -1.733 -0.023 1.00 0.21 H new ATOM 0 HG SER A 689 12.991 -2.458 -1.549 1.00 1.11 H new ATOM 1022 N GLY A 690 9.416 -0.051 -2.689 1.00 0.16 N ATOM 1023 CA GLY A 690 8.321 0.878 -2.854 1.00 0.18 C ATOM 1024 C GLY A 690 7.422 0.491 -4.003 1.00 0.17 C ATOM 1025 O GLY A 690 6.214 0.729 -3.962 1.00 0.19 O ATOM 0 H GLY A 690 10.337 0.321 -2.921 1.00 0.16 H new ATOM 0 HA2 GLY A 690 7.737 0.918 -1.934 1.00 0.18 H new ATOM 0 HA3 GLY A 690 8.717 1.879 -3.024 1.00 0.18 H new ATOM 1029 N ASP A 691 8.007 -0.121 -5.025 1.00 0.17 N ATOM 1030 CA ASP A 691 7.237 -0.607 -6.167 1.00 0.20 C ATOM 1031 C ASP A 691 6.241 -1.671 -5.705 1.00 0.18 C ATOM 1032 O ASP A 691 5.057 -1.626 -6.040 1.00 0.22 O ATOM 1033 CB ASP A 691 8.173 -1.181 -7.235 1.00 0.26 C ATOM 1034 CG ASP A 691 7.436 -1.665 -8.465 1.00 0.82 C ATOM 1035 OD1 ASP A 691 6.821 -0.838 -9.163 1.00 0.84 O ATOM 1036 OD2 ASP A 691 7.489 -2.876 -8.753 1.00 1.54 O ATOM 0 H ASP A 691 9.010 -0.293 -5.088 1.00 0.17 H new ATOM 0 HA ASP A 691 6.687 0.227 -6.604 1.00 0.20 H new ATOM 0 HB2 ASP A 691 8.895 -0.418 -7.527 1.00 0.26 H new ATOM 0 HB3 ASP A 691 8.739 -2.009 -6.808 1.00 0.26 H new ATOM 1041 N LEU A 692 6.721 -2.599 -4.889 1.00 0.16 N ATOM 1042 CA LEU A 692 5.879 -3.655 -4.353 1.00 0.16 C ATOM 1043 C LEU A 692 4.903 -3.105 -3.322 1.00 0.15 C ATOM 1044 O LEU A 692 3.770 -3.563 -3.238 1.00 0.16 O ATOM 1045 CB LEU A 692 6.739 -4.756 -3.736 1.00 0.20 C ATOM 1046 CG LEU A 692 7.492 -5.626 -4.737 1.00 0.48 C ATOM 1047 CD1 LEU A 692 8.614 -6.382 -4.045 1.00 1.35 C ATOM 1048 CD2 LEU A 692 6.532 -6.596 -5.402 1.00 0.73 C ATOM 0 H LEU A 692 7.693 -2.640 -4.584 1.00 0.16 H new ATOM 0 HA LEU A 692 5.301 -4.078 -5.174 1.00 0.16 H new ATOM 0 HB2 LEU A 692 7.462 -4.296 -3.062 1.00 0.20 H new ATOM 0 HB3 LEU A 692 6.100 -5.397 -3.129 1.00 0.20 H new ATOM 0 HG LEU A 692 7.932 -4.984 -5.501 1.00 0.48 H new ATOM 0 HD11 LEU A 692 9.141 -6.998 -4.774 1.00 1.35 H new ATOM 0 HD12 LEU A 692 9.310 -5.672 -3.599 1.00 1.35 H new ATOM 0 HD13 LEU A 692 8.197 -7.019 -3.265 1.00 1.35 H new ATOM 0 HD21 LEU A 692 7.076 -7.214 -6.116 1.00 0.73 H new ATOM 0 HD22 LEU A 692 6.075 -7.233 -4.644 1.00 0.73 H new ATOM 0 HD23 LEU A 692 5.755 -6.038 -5.924 1.00 0.73 H new ATOM 1060 N TYR A 693 5.341 -2.118 -2.545 1.00 0.15 N ATOM 1061 CA TYR A 693 4.457 -1.469 -1.580 1.00 0.17 C ATOM 1062 C TYR A 693 3.319 -0.748 -2.293 1.00 0.18 C ATOM 1063 O TYR A 693 2.176 -0.783 -1.844 1.00 0.20 O ATOM 1064 CB TYR A 693 5.212 -0.471 -0.695 1.00 0.21 C ATOM 1065 CG TYR A 693 5.886 -1.087 0.515 1.00 0.48 C ATOM 1066 CD1 TYR A 693 5.166 -1.858 1.421 1.00 0.59 C ATOM 1067 CD2 TYR A 693 7.235 -0.875 0.765 1.00 0.69 C ATOM 1068 CE1 TYR A 693 5.774 -2.396 2.541 1.00 0.86 C ATOM 1069 CE2 TYR A 693 7.851 -1.414 1.876 1.00 0.96 C ATOM 1070 CZ TYR A 693 7.117 -2.171 2.762 1.00 1.05 C ATOM 1071 OH TYR A 693 7.725 -2.691 3.881 1.00 1.33 O ATOM 0 H TYR A 693 6.293 -1.753 -2.563 1.00 0.15 H new ATOM 0 HA TYR A 693 4.051 -2.255 -0.943 1.00 0.17 H new ATOM 0 HB2 TYR A 693 5.967 0.032 -1.299 1.00 0.21 H new ATOM 0 HB3 TYR A 693 4.514 0.294 -0.356 1.00 0.21 H new ATOM 0 HD1 TYR A 693 4.116 -2.040 1.247 1.00 0.59 H new ATOM 0 HD2 TYR A 693 7.814 -0.277 0.077 1.00 0.69 H new ATOM 0 HE1 TYR A 693 5.201 -2.989 3.238 1.00 0.86 H new ATOM 0 HE2 TYR A 693 8.903 -1.243 2.050 1.00 0.96 H new ATOM 0 HH TYR A 693 8.698 -2.641 3.778 1.00 1.33 H new ATOM 1081 N THR A 694 3.630 -0.110 -3.414 1.00 0.19 N ATOM 1082 CA THR A 694 2.618 0.614 -4.164 1.00 0.22 C ATOM 1083 C THR A 694 1.702 -0.354 -4.905 1.00 0.20 C ATOM 1084 O THR A 694 0.499 -0.103 -5.034 1.00 0.21 O ATOM 1085 CB THR A 694 3.236 1.637 -5.143 1.00 0.26 C ATOM 1086 OG1 THR A 694 4.332 1.051 -5.852 1.00 0.27 O ATOM 1087 CG2 THR A 694 3.713 2.876 -4.398 1.00 0.31 C ATOM 0 H THR A 694 4.566 -0.080 -3.819 1.00 0.19 H new ATOM 0 HA THR A 694 2.025 1.177 -3.443 1.00 0.22 H new ATOM 0 HB THR A 694 2.465 1.930 -5.855 1.00 0.26 H new ATOM 0 HG1 THR A 694 5.142 1.101 -5.302 1.00 0.27 H new ATOM 0 HG21 THR A 694 4.145 3.583 -5.107 1.00 0.31 H new ATOM 0 HG22 THR A 694 2.869 3.342 -3.889 1.00 0.31 H new ATOM 0 HG23 THR A 694 4.467 2.592 -3.664 1.00 0.31 H new ATOM 1095 N GLN A 695 2.257 -1.478 -5.362 1.00 0.19 N ATOM 1096 CA GLN A 695 1.435 -2.538 -5.930 1.00 0.20 C ATOM 1097 C GLN A 695 0.513 -3.088 -4.851 1.00 0.17 C ATOM 1098 O GLN A 695 -0.686 -3.284 -5.072 1.00 0.18 O ATOM 1099 CB GLN A 695 2.293 -3.677 -6.491 1.00 0.25 C ATOM 1100 CG GLN A 695 3.141 -3.298 -7.693 1.00 0.85 C ATOM 1101 CD GLN A 695 3.888 -4.492 -8.263 1.00 1.44 C ATOM 1102 OE1 GLN A 695 3.409 -5.623 -8.201 1.00 2.09 O ATOM 1103 NE2 GLN A 695 5.077 -4.262 -8.803 1.00 2.13 N ATOM 0 H GLN A 695 3.258 -1.673 -5.349 1.00 0.19 H new ATOM 0 HA GLN A 695 0.855 -2.116 -6.750 1.00 0.20 H new ATOM 0 HB2 GLN A 695 2.949 -4.043 -5.701 1.00 0.25 H new ATOM 0 HB3 GLN A 695 1.639 -4.503 -6.770 1.00 0.25 H new ATOM 0 HG2 GLN A 695 2.503 -2.867 -8.465 1.00 0.85 H new ATOM 0 HG3 GLN A 695 3.856 -2.528 -7.404 1.00 0.85 H new ATOM 0 HE21 GLN A 695 5.446 -3.312 -8.839 1.00 2.13 H new ATOM 0 HE22 GLN A 695 5.623 -5.035 -9.183 1.00 2.13 H new ATOM 1112 N ALA A 696 1.086 -3.318 -3.673 1.00 0.16 N ATOM 1113 CA ALA A 696 0.338 -3.809 -2.532 1.00 0.16 C ATOM 1114 C ALA A 696 -0.763 -2.839 -2.147 1.00 0.16 C ATOM 1115 O ALA A 696 -1.882 -3.251 -1.856 1.00 0.16 O ATOM 1116 CB ALA A 696 1.262 -4.053 -1.348 1.00 0.18 C ATOM 0 H ALA A 696 2.078 -3.168 -3.488 1.00 0.16 H new ATOM 0 HA ALA A 696 -0.122 -4.756 -2.816 1.00 0.16 H new ATOM 0 HB1 ALA A 696 0.681 -4.421 -0.503 1.00 0.18 H new ATOM 0 HB2 ALA A 696 2.015 -4.793 -1.620 1.00 0.18 H new ATOM 0 HB3 ALA A 696 1.753 -3.120 -1.072 1.00 0.18 H new ATOM 1122 N ALA A 697 -0.460 -1.546 -2.164 1.00 0.16 N ATOM 1123 CA ALA A 697 -1.443 -0.539 -1.816 1.00 0.17 C ATOM 1124 C ALA A 697 -2.538 -0.476 -2.864 1.00 0.16 C ATOM 1125 O ALA A 697 -3.710 -0.266 -2.541 1.00 0.16 O ATOM 1126 CB ALA A 697 -0.781 0.817 -1.665 1.00 0.20 C ATOM 0 H ALA A 697 0.457 -1.176 -2.415 1.00 0.16 H new ATOM 0 HA ALA A 697 -1.893 -0.815 -0.863 1.00 0.17 H new ATOM 0 HB1 ALA A 697 -1.533 1.562 -1.404 1.00 0.20 H new ATOM 0 HB2 ALA A 697 -0.029 0.769 -0.878 1.00 0.20 H new ATOM 0 HB3 ALA A 697 -0.305 1.096 -2.605 1.00 0.20 H new ATOM 1132 N GLU A 698 -2.153 -0.662 -4.122 1.00 0.17 N ATOM 1133 CA GLU A 698 -3.118 -0.726 -5.199 1.00 0.20 C ATOM 1134 C GLU A 698 -4.063 -1.900 -4.963 1.00 0.18 C ATOM 1135 O GLU A 698 -5.285 -1.751 -5.016 1.00 0.20 O ATOM 1136 CB GLU A 698 -2.408 -0.870 -6.547 1.00 0.26 C ATOM 1137 CG GLU A 698 -3.353 -0.874 -7.737 1.00 1.02 C ATOM 1138 CD GLU A 698 -2.637 -1.119 -9.046 1.00 1.22 C ATOM 1139 OE1 GLU A 698 -2.645 -2.273 -9.522 1.00 1.84 O ATOM 1140 OE2 GLU A 698 -2.065 -0.160 -9.605 1.00 1.40 O ATOM 0 H GLU A 698 -1.182 -0.770 -4.414 1.00 0.17 H new ATOM 0 HA GLU A 698 -3.695 0.199 -5.219 1.00 0.20 H new ATOM 0 HB2 GLU A 698 -1.696 -0.052 -6.662 1.00 0.26 H new ATOM 0 HB3 GLU A 698 -1.833 -1.796 -6.548 1.00 0.26 H new ATOM 0 HG2 GLU A 698 -4.111 -1.644 -7.592 1.00 1.02 H new ATOM 0 HG3 GLU A 698 -3.875 0.082 -7.786 1.00 1.02 H new ATOM 1147 N ALA A 699 -3.488 -3.061 -4.656 1.00 0.17 N ATOM 1148 CA ALA A 699 -4.273 -4.252 -4.362 1.00 0.18 C ATOM 1149 C ALA A 699 -5.088 -4.069 -3.086 1.00 0.15 C ATOM 1150 O ALA A 699 -6.145 -4.670 -2.923 1.00 0.17 O ATOM 1151 CB ALA A 699 -3.363 -5.464 -4.238 1.00 0.21 C ATOM 0 H ALA A 699 -2.479 -3.200 -4.605 1.00 0.17 H new ATOM 0 HA ALA A 699 -4.967 -4.414 -5.187 1.00 0.18 H new ATOM 0 HB1 ALA A 699 -3.962 -6.348 -4.018 1.00 0.21 H new ATOM 0 HB2 ALA A 699 -2.826 -5.613 -5.175 1.00 0.21 H new ATOM 0 HB3 ALA A 699 -2.648 -5.301 -3.432 1.00 0.21 H new ATOM 1157 N ALA A 700 -4.585 -3.235 -2.188 1.00 0.13 N ATOM 1158 CA ALA A 700 -5.276 -2.943 -0.942 1.00 0.13 C ATOM 1159 C ALA A 700 -6.518 -2.108 -1.204 1.00 0.13 C ATOM 1160 O ALA A 700 -7.609 -2.455 -0.762 1.00 0.16 O ATOM 1161 CB ALA A 700 -4.353 -2.233 0.033 1.00 0.14 C ATOM 0 H ALA A 700 -3.697 -2.747 -2.300 1.00 0.13 H new ATOM 0 HA ALA A 700 -5.583 -3.888 -0.494 1.00 0.13 H new ATOM 0 HB1 ALA A 700 -4.891 -2.025 0.958 1.00 0.14 H new ATOM 0 HB2 ALA A 700 -3.494 -2.868 0.249 1.00 0.14 H new ATOM 0 HB3 ALA A 700 -4.011 -1.296 -0.407 1.00 0.14 H new ATOM 1167 N MET A 701 -6.358 -1.019 -1.948 1.00 0.15 N ATOM 1168 CA MET A 701 -7.489 -0.154 -2.264 1.00 0.20 C ATOM 1169 C MET A 701 -8.455 -0.877 -3.200 1.00 0.23 C ATOM 1170 O MET A 701 -9.654 -0.610 -3.199 1.00 0.28 O ATOM 1171 CB MET A 701 -7.021 1.176 -2.874 1.00 0.27 C ATOM 1172 CG MET A 701 -6.422 1.060 -4.268 1.00 0.44 C ATOM 1173 SD MET A 701 -5.856 2.647 -4.912 1.00 0.74 S ATOM 1174 CE MET A 701 -5.337 2.178 -6.560 1.00 0.76 C ATOM 0 H MET A 701 -5.466 -0.716 -2.340 1.00 0.15 H new ATOM 0 HA MET A 701 -8.012 0.081 -1.337 1.00 0.20 H new ATOM 0 HB2 MET A 701 -7.869 1.860 -2.913 1.00 0.27 H new ATOM 0 HB3 MET A 701 -6.280 1.624 -2.211 1.00 0.27 H new ATOM 0 HG2 MET A 701 -5.585 0.362 -4.243 1.00 0.44 H new ATOM 0 HG3 MET A 701 -7.166 0.641 -4.946 1.00 0.44 H new ATOM 0 HE1 MET A 701 -4.250 2.216 -6.624 1.00 0.76 H new ATOM 0 HE2 MET A 701 -5.678 1.165 -6.774 1.00 0.76 H new ATOM 0 HE3 MET A 701 -5.767 2.867 -7.287 1.00 0.76 H new ATOM 1184 N GLU A 702 -7.917 -1.814 -3.977 1.00 0.24 N ATOM 1185 CA GLU A 702 -8.730 -2.669 -4.834 1.00 0.31 C ATOM 1186 C GLU A 702 -9.568 -3.621 -3.978 1.00 0.29 C ATOM 1187 O GLU A 702 -10.727 -3.903 -4.280 1.00 0.36 O ATOM 1188 CB GLU A 702 -7.821 -3.471 -5.768 1.00 0.42 C ATOM 1189 CG GLU A 702 -8.556 -4.351 -6.767 1.00 1.14 C ATOM 1190 CD GLU A 702 -9.153 -3.570 -7.921 1.00 1.75 C ATOM 1191 OE1 GLU A 702 -9.022 -2.330 -7.933 1.00 1.95 O ATOM 1192 OE2 GLU A 702 -9.777 -4.186 -8.808 1.00 2.58 O ATOM 0 H GLU A 702 -6.915 -2.000 -4.030 1.00 0.24 H new ATOM 0 HA GLU A 702 -9.400 -2.048 -5.429 1.00 0.31 H new ATOM 0 HB2 GLU A 702 -7.183 -2.778 -6.316 1.00 0.42 H new ATOM 0 HB3 GLU A 702 -7.166 -4.099 -5.164 1.00 0.42 H new ATOM 0 HG2 GLU A 702 -7.867 -5.098 -7.160 1.00 1.14 H new ATOM 0 HG3 GLU A 702 -9.351 -4.890 -6.251 1.00 1.14 H new ATOM 1199 N ALA A 703 -8.971 -4.101 -2.895 1.00 0.27 N ATOM 1200 CA ALA A 703 -9.620 -5.066 -2.015 1.00 0.32 C ATOM 1201 C ALA A 703 -10.426 -4.377 -0.919 1.00 0.33 C ATOM 1202 O ALA A 703 -10.752 -4.991 0.098 1.00 0.45 O ATOM 1203 CB ALA A 703 -8.580 -5.995 -1.405 1.00 0.39 C ATOM 0 H ALA A 703 -8.031 -3.836 -2.603 1.00 0.27 H new ATOM 0 HA ALA A 703 -10.317 -5.651 -2.615 1.00 0.32 H new ATOM 0 HB1 ALA A 703 -9.073 -6.713 -0.749 1.00 0.39 H new ATOM 0 HB2 ALA A 703 -8.058 -6.529 -2.199 1.00 0.39 H new ATOM 0 HB3 ALA A 703 -7.863 -5.410 -0.829 1.00 0.39 H new ATOM 1209 N MET A 704 -10.740 -3.098 -1.132 1.00 0.33 N ATOM 1210 CA MET A 704 -11.562 -2.319 -0.199 1.00 0.44 C ATOM 1211 C MET A 704 -10.848 -2.114 1.135 1.00 0.41 C ATOM 1212 O MET A 704 -11.488 -1.967 2.179 1.00 0.58 O ATOM 1213 CB MET A 704 -12.917 -3.002 0.042 1.00 0.61 C ATOM 1214 CG MET A 704 -13.740 -3.217 -1.216 1.00 1.01 C ATOM 1215 SD MET A 704 -15.373 -3.898 -0.862 1.00 2.03 S ATOM 1216 CE MET A 704 -14.927 -5.425 -0.036 1.00 2.61 C ATOM 0 H MET A 704 -10.434 -2.573 -1.952 1.00 0.33 H new ATOM 0 HA MET A 704 -11.731 -1.344 -0.656 1.00 0.44 H new ATOM 0 HB2 MET A 704 -12.745 -3.967 0.519 1.00 0.61 H new ATOM 0 HB3 MET A 704 -13.495 -2.399 0.742 1.00 0.61 H new ATOM 0 HG2 MET A 704 -13.851 -2.268 -1.741 1.00 1.01 H new ATOM 0 HG3 MET A 704 -13.206 -3.891 -1.886 1.00 1.01 H new ATOM 0 HE1 MET A 704 -15.775 -6.110 -0.054 1.00 2.61 H new ATOM 0 HE2 MET A 704 -14.081 -5.882 -0.549 1.00 2.61 H new ATOM 0 HE3 MET A 704 -14.654 -5.213 0.998 1.00 2.61 H new ATOM 1226 N LYS A 705 -9.524 -2.095 1.095 1.00 0.30 N ATOM 1227 CA LYS A 705 -8.722 -1.942 2.299 1.00 0.34 C ATOM 1228 C LYS A 705 -7.983 -0.606 2.269 1.00 0.31 C ATOM 1229 O LYS A 705 -6.768 -0.557 2.062 1.00 0.30 O ATOM 1230 CB LYS A 705 -7.720 -3.097 2.420 1.00 0.42 C ATOM 1231 CG LYS A 705 -8.348 -4.479 2.304 1.00 0.65 C ATOM 1232 CD LYS A 705 -9.350 -4.745 3.418 1.00 0.70 C ATOM 1233 CE LYS A 705 -10.023 -6.098 3.246 1.00 1.02 C ATOM 1234 NZ LYS A 705 -11.028 -6.358 4.308 1.00 1.59 N ATOM 0 H LYS A 705 -8.980 -2.184 0.237 1.00 0.30 H new ATOM 0 HA LYS A 705 -9.383 -1.961 3.166 1.00 0.34 H new ATOM 0 HB2 LYS A 705 -6.961 -2.988 1.645 1.00 0.42 H new ATOM 0 HB3 LYS A 705 -7.209 -3.021 3.380 1.00 0.42 H new ATOM 0 HG2 LYS A 705 -8.846 -4.571 1.339 1.00 0.65 H new ATOM 0 HG3 LYS A 705 -7.565 -5.237 2.332 1.00 0.65 H new ATOM 0 HD2 LYS A 705 -8.843 -4.709 4.382 1.00 0.70 H new ATOM 0 HD3 LYS A 705 -10.105 -3.959 3.426 1.00 0.70 H new ATOM 0 HE2 LYS A 705 -10.507 -6.141 2.270 1.00 1.02 H new ATOM 0 HE3 LYS A 705 -9.267 -6.883 3.262 1.00 1.02 H new ATOM 0 HZ1 LYS A 705 -11.463 -7.290 4.154 1.00 1.59 H new ATOM 0 HZ2 LYS A 705 -10.562 -6.343 5.238 1.00 1.59 H new ATOM 0 HZ3 LYS A 705 -11.764 -5.623 4.277 1.00 1.59 H new ATOM 1248 N GLY A 706 -8.729 0.477 2.464 1.00 0.40 N ATOM 1249 CA GLY A 706 -8.161 1.812 2.375 1.00 0.47 C ATOM 1250 C GLY A 706 -7.052 2.078 3.377 1.00 0.42 C ATOM 1251 O GLY A 706 -6.064 2.733 3.042 1.00 0.40 O ATOM 0 H GLY A 706 -9.725 0.454 2.684 1.00 0.40 H new ATOM 0 HA2 GLY A 706 -7.772 1.964 1.368 1.00 0.47 H new ATOM 0 HA3 GLY A 706 -8.955 2.544 2.524 1.00 0.47 H new ATOM 1255 N ARG A 707 -7.210 1.582 4.602 1.00 0.44 N ATOM 1256 CA ARG A 707 -6.202 1.781 5.640 1.00 0.47 C ATOM 1257 C ARG A 707 -4.897 1.101 5.243 1.00 0.38 C ATOM 1258 O ARG A 707 -3.811 1.673 5.386 1.00 0.38 O ATOM 1259 CB ARG A 707 -6.698 1.237 6.982 1.00 0.60 C ATOM 1260 CG ARG A 707 -5.747 1.500 8.138 1.00 0.72 C ATOM 1261 CD ARG A 707 -6.305 0.967 9.446 1.00 1.28 C ATOM 1262 NE ARG A 707 -6.480 -0.484 9.418 1.00 2.07 N ATOM 1263 CZ ARG A 707 -7.501 -1.124 9.990 1.00 2.91 C ATOM 1264 NH1 ARG A 707 -8.428 -0.443 10.657 1.00 3.16 N ATOM 1265 NH2 ARG A 707 -7.587 -2.445 9.907 1.00 3.90 N ATOM 0 H ARG A 707 -8.023 1.042 4.899 1.00 0.44 H new ATOM 0 HA ARG A 707 -6.022 2.851 5.748 1.00 0.47 H new ATOM 0 HB2 ARG A 707 -7.665 1.685 7.210 1.00 0.60 H new ATOM 0 HB3 ARG A 707 -6.857 0.163 6.892 1.00 0.60 H new ATOM 0 HG2 ARG A 707 -4.784 1.031 7.933 1.00 0.72 H new ATOM 0 HG3 ARG A 707 -5.567 2.571 8.227 1.00 0.72 H new ATOM 0 HD2 ARG A 707 -5.634 1.235 10.262 1.00 1.28 H new ATOM 0 HD3 ARG A 707 -7.263 1.444 9.652 1.00 1.28 H new ATOM 0 HE ARG A 707 -5.778 -1.041 8.931 1.00 2.07 H new ATOM 0 HH11 ARG A 707 -8.360 0.572 10.732 1.00 3.16 H new ATOM 0 HH12 ARG A 707 -9.207 -0.936 11.093 1.00 3.16 H new ATOM 0 HH21 ARG A 707 -6.872 -2.972 9.406 1.00 3.90 H new ATOM 0 HH22 ARG A 707 -8.368 -2.934 10.345 1.00 3.90 H new ATOM 1279 N LEU A 708 -5.016 -0.114 4.713 1.00 0.32 N ATOM 1280 CA LEU A 708 -3.861 -0.860 4.236 1.00 0.30 C ATOM 1281 C LEU A 708 -3.201 -0.104 3.092 1.00 0.23 C ATOM 1282 O LEU A 708 -1.978 0.023 3.045 1.00 0.22 O ATOM 1283 CB LEU A 708 -4.264 -2.266 3.763 1.00 0.34 C ATOM 1284 CG LEU A 708 -4.449 -3.333 4.854 1.00 0.45 C ATOM 1285 CD1 LEU A 708 -3.149 -3.573 5.604 1.00 0.91 C ATOM 1286 CD2 LEU A 708 -5.558 -2.950 5.821 1.00 1.02 C ATOM 0 H LEU A 708 -5.905 -0.602 4.604 1.00 0.32 H new ATOM 0 HA LEU A 708 -3.158 -0.967 5.062 1.00 0.30 H new ATOM 0 HB2 LEU A 708 -5.197 -2.183 3.206 1.00 0.34 H new ATOM 0 HB3 LEU A 708 -3.506 -2.621 3.065 1.00 0.34 H new ATOM 0 HG LEU A 708 -4.739 -4.260 4.360 1.00 0.45 H new ATOM 0 HD11 LEU A 708 -3.306 -4.332 6.370 1.00 0.91 H new ATOM 0 HD12 LEU A 708 -2.384 -3.914 4.906 1.00 0.91 H new ATOM 0 HD13 LEU A 708 -2.823 -2.645 6.074 1.00 0.91 H new ATOM 0 HD21 LEU A 708 -5.663 -3.725 6.580 1.00 1.02 H new ATOM 0 HD22 LEU A 708 -5.311 -2.003 6.301 1.00 1.02 H new ATOM 0 HD23 LEU A 708 -6.496 -2.846 5.276 1.00 1.02 H new ATOM 1298 N ALA A 709 -4.028 0.407 2.185 1.00 0.20 N ATOM 1299 CA ALA A 709 -3.547 1.183 1.054 1.00 0.18 C ATOM 1300 C ALA A 709 -2.766 2.401 1.527 1.00 0.19 C ATOM 1301 O ALA A 709 -1.599 2.568 1.174 1.00 0.19 O ATOM 1302 CB ALA A 709 -4.705 1.598 0.158 1.00 0.21 C ATOM 0 H ALA A 709 -5.041 0.295 2.215 1.00 0.20 H new ATOM 0 HA ALA A 709 -2.873 0.555 0.471 1.00 0.18 H new ATOM 0 HB1 ALA A 709 -4.325 2.178 -0.683 1.00 0.21 H new ATOM 0 HB2 ALA A 709 -5.213 0.709 -0.215 1.00 0.21 H new ATOM 0 HB3 ALA A 709 -5.408 2.205 0.729 1.00 0.21 H new ATOM 1308 N ASN A 710 -3.407 3.231 2.346 1.00 0.25 N ATOM 1309 CA ASN A 710 -2.769 4.428 2.893 1.00 0.29 C ATOM 1310 C ASN A 710 -1.447 4.073 3.567 1.00 0.25 C ATOM 1311 O ASN A 710 -0.416 4.703 3.307 1.00 0.24 O ATOM 1312 CB ASN A 710 -3.700 5.122 3.896 1.00 0.38 C ATOM 1313 CG ASN A 710 -3.039 6.305 4.591 1.00 0.81 C ATOM 1314 OD1 ASN A 710 -2.424 6.147 5.648 1.00 1.60 O ATOM 1315 ND2 ASN A 710 -3.169 7.496 4.018 1.00 1.45 N ATOM 0 H ASN A 710 -4.372 3.097 2.647 1.00 0.25 H new ATOM 0 HA ASN A 710 -2.567 5.112 2.069 1.00 0.29 H new ATOM 0 HB2 ASN A 710 -4.595 5.465 3.377 1.00 0.38 H new ATOM 0 HB3 ASN A 710 -4.023 4.400 4.646 1.00 0.38 H new ATOM 0 HD21 ASN A 710 -2.753 8.319 4.453 1.00 1.45 H new ATOM 0 HD22 ASN A 710 -3.685 7.587 3.143 1.00 1.45 H new ATOM 1322 N GLN A 711 -1.482 3.050 4.419 1.00 0.25 N ATOM 1323 CA GLN A 711 -0.284 2.569 5.085 1.00 0.26 C ATOM 1324 C GLN A 711 0.804 2.222 4.074 1.00 0.22 C ATOM 1325 O GLN A 711 1.896 2.774 4.121 1.00 0.22 O ATOM 1326 CB GLN A 711 -0.612 1.345 5.943 1.00 0.32 C ATOM 1327 CG GLN A 711 0.614 0.660 6.527 1.00 1.24 C ATOM 1328 CD GLN A 711 0.277 -0.601 7.307 1.00 1.30 C ATOM 1329 OE1 GLN A 711 -0.809 -1.271 6.939 1.00 1.83 O flip ATOM 1330 NE2 GLN A 711 0.990 -0.972 8.238 1.00 1.09 N flip ATOM 0 H GLN A 711 -2.332 2.540 4.662 1.00 0.25 H new ATOM 0 HA GLN A 711 0.089 3.367 5.727 1.00 0.26 H new ATOM 0 HB2 GLN A 711 -1.270 1.649 6.757 1.00 0.32 H new ATOM 0 HB3 GLN A 711 -1.165 0.626 5.338 1.00 0.32 H new ATOM 0 HG2 GLN A 711 1.301 0.408 5.719 1.00 1.24 H new ATOM 0 HG3 GLN A 711 1.135 1.358 7.183 1.00 1.24 H new ATOM 0 HE21 GLN A 711 1.817 -0.432 8.493 1.00 1.09 H new ATOM 0 HE22 GLN A 711 0.754 -1.819 8.755 1.00 1.09 H new ATOM 1339 N TYR A 712 0.499 1.309 3.161 1.00 0.20 N ATOM 1340 CA TYR A 712 1.489 0.844 2.194 1.00 0.20 C ATOM 1341 C TYR A 712 1.980 1.959 1.265 1.00 0.20 C ATOM 1342 O TYR A 712 3.122 1.918 0.813 1.00 0.21 O ATOM 1343 CB TYR A 712 0.970 -0.354 1.395 1.00 0.22 C ATOM 1344 CG TYR A 712 0.734 -1.581 2.250 1.00 0.24 C ATOM 1345 CD1 TYR A 712 1.598 -1.911 3.288 1.00 0.31 C ATOM 1346 CD2 TYR A 712 -0.354 -2.406 2.019 1.00 0.33 C ATOM 1347 CE1 TYR A 712 1.378 -3.027 4.071 1.00 0.36 C ATOM 1348 CE2 TYR A 712 -0.581 -3.524 2.795 1.00 0.38 C ATOM 1349 CZ TYR A 712 0.288 -3.831 3.820 1.00 0.36 C ATOM 1350 OH TYR A 712 0.062 -4.942 4.600 1.00 0.44 O ATOM 0 H TYR A 712 -0.420 0.877 3.068 1.00 0.20 H new ATOM 0 HA TYR A 712 2.353 0.517 2.772 1.00 0.20 H new ATOM 0 HB2 TYR A 712 0.038 -0.078 0.901 1.00 0.22 H new ATOM 0 HB3 TYR A 712 1.686 -0.598 0.610 1.00 0.22 H new ATOM 0 HD1 TYR A 712 2.455 -1.284 3.485 1.00 0.31 H new ATOM 0 HD2 TYR A 712 -1.037 -2.170 1.217 1.00 0.33 H new ATOM 0 HE1 TYR A 712 2.057 -3.268 4.876 1.00 0.36 H new ATOM 0 HE2 TYR A 712 -1.435 -4.155 2.600 1.00 0.38 H new ATOM 0 HH TYR A 712 -0.494 -5.581 4.106 1.00 0.44 H new ATOM 1360 N TYR A 713 1.148 2.966 0.993 1.00 0.21 N ATOM 1361 CA TYR A 713 1.612 4.127 0.228 1.00 0.25 C ATOM 1362 C TYR A 713 2.618 4.924 1.058 1.00 0.23 C ATOM 1363 O TYR A 713 3.711 5.260 0.587 1.00 0.25 O ATOM 1364 CB TYR A 713 0.449 5.036 -0.202 1.00 0.32 C ATOM 1365 CG TYR A 713 -0.338 4.526 -1.390 1.00 0.73 C ATOM 1366 CD1 TYR A 713 -1.690 4.233 -1.280 1.00 1.81 C ATOM 1367 CD2 TYR A 713 0.274 4.340 -2.624 1.00 0.96 C ATOM 1368 CE1 TYR A 713 -2.413 3.765 -2.362 1.00 2.50 C ATOM 1369 CE2 TYR A 713 -0.443 3.874 -3.713 1.00 1.50 C ATOM 1370 CZ TYR A 713 -1.784 3.588 -3.574 1.00 2.20 C ATOM 1371 OH TYR A 713 -2.500 3.118 -4.653 1.00 2.95 O ATOM 0 H TYR A 713 0.171 3.004 1.283 1.00 0.21 H new ATOM 0 HA TYR A 713 2.091 3.757 -0.679 1.00 0.25 H new ATOM 0 HB2 TYR A 713 -0.230 5.160 0.642 1.00 0.32 H new ATOM 0 HB3 TYR A 713 0.845 6.023 -0.441 1.00 0.32 H new ATOM 0 HD1 TYR A 713 -2.187 4.373 -0.331 1.00 1.81 H new ATOM 0 HD2 TYR A 713 1.325 4.562 -2.735 1.00 0.96 H new ATOM 0 HE1 TYR A 713 -3.464 3.540 -2.257 1.00 2.50 H new ATOM 0 HE2 TYR A 713 0.046 3.735 -4.666 1.00 1.50 H new ATOM 0 HH TYR A 713 -3.453 3.091 -4.427 1.00 2.95 H new ATOM 1381 N GLN A 714 2.258 5.178 2.312 1.00 0.24 N ATOM 1382 CA GLN A 714 3.134 5.891 3.237 1.00 0.28 C ATOM 1383 C GLN A 714 4.377 5.050 3.533 1.00 0.23 C ATOM 1384 O GLN A 714 5.448 5.573 3.859 1.00 0.26 O ATOM 1385 CB GLN A 714 2.368 6.193 4.526 1.00 0.36 C ATOM 1386 CG GLN A 714 3.144 7.019 5.536 1.00 0.65 C ATOM 1387 CD GLN A 714 2.344 7.288 6.795 1.00 1.26 C ATOM 1388 OE1 GLN A 714 1.028 7.379 6.656 1.00 1.94 O flip ATOM 1389 NE2 GLN A 714 2.901 7.418 7.884 1.00 1.98 N flip ATOM 0 H GLN A 714 1.362 4.900 2.713 1.00 0.24 H new ATOM 0 HA GLN A 714 3.456 6.830 2.787 1.00 0.28 H new ATOM 0 HB2 GLN A 714 1.448 6.720 4.273 1.00 0.36 H new ATOM 0 HB3 GLN A 714 2.078 5.251 4.991 1.00 0.36 H new ATOM 0 HG2 GLN A 714 4.065 6.498 5.798 1.00 0.65 H new ATOM 0 HG3 GLN A 714 3.432 7.967 5.082 1.00 0.65 H new ATOM 0 HE21 GLN A 714 3.916 7.341 7.950 1.00 1.98 H new ATOM 0 HE22 GLN A 714 2.348 7.603 8.721 1.00 1.98 H new ATOM 1398 N LYS A 715 4.232 3.746 3.353 1.00 0.21 N ATOM 1399 CA LYS A 715 5.306 2.804 3.608 1.00 0.22 C ATOM 1400 C LYS A 715 6.237 2.793 2.401 1.00 0.20 C ATOM 1401 O LYS A 715 7.447 2.624 2.531 1.00 0.23 O ATOM 1402 CB LYS A 715 4.735 1.399 3.855 1.00 0.27 C ATOM 1403 CG LYS A 715 5.720 0.405 4.457 1.00 0.61 C ATOM 1404 CD LYS A 715 6.003 0.691 5.926 1.00 0.86 C ATOM 1405 CE LYS A 715 6.781 -0.448 6.573 1.00 1.16 C ATOM 1406 NZ LYS A 715 8.096 -0.669 5.915 1.00 1.67 N ATOM 0 H LYS A 715 3.368 3.314 3.027 1.00 0.21 H new ATOM 0 HA LYS A 715 5.859 3.105 4.498 1.00 0.22 H new ATOM 0 HB2 LYS A 715 3.875 1.484 4.519 1.00 0.27 H new ATOM 0 HB3 LYS A 715 4.370 0.999 2.909 1.00 0.27 H new ATOM 0 HG2 LYS A 715 5.322 -0.605 4.356 1.00 0.61 H new ATOM 0 HG3 LYS A 715 6.654 0.437 3.896 1.00 0.61 H new ATOM 0 HD2 LYS A 715 6.570 1.618 6.015 1.00 0.86 H new ATOM 0 HD3 LYS A 715 5.063 0.840 6.457 1.00 0.86 H new ATOM 0 HE2 LYS A 715 6.937 -0.227 7.629 1.00 1.16 H new ATOM 0 HE3 LYS A 715 6.192 -1.364 6.523 1.00 1.16 H new ATOM 0 HZ1 LYS A 715 8.729 -1.176 6.566 1.00 1.67 H new ATOM 0 HZ2 LYS A 715 7.962 -1.234 5.052 1.00 1.67 H new ATOM 0 HZ3 LYS A 715 8.518 0.248 5.666 1.00 1.67 H new ATOM 1420 N ALA A 716 5.645 2.962 1.220 1.00 0.17 N ATOM 1421 CA ALA A 716 6.402 3.158 -0.007 1.00 0.18 C ATOM 1422 C ALA A 716 7.248 4.416 0.098 1.00 0.21 C ATOM 1423 O ALA A 716 8.440 4.411 -0.236 1.00 0.25 O ATOM 1424 CB ALA A 716 5.463 3.245 -1.205 1.00 0.21 C ATOM 0 H ALA A 716 4.633 2.966 1.091 1.00 0.17 H new ATOM 0 HA ALA A 716 7.062 2.303 -0.151 1.00 0.18 H new ATOM 0 HB1 ALA A 716 6.046 3.392 -2.114 1.00 0.21 H new ATOM 0 HB2 ALA A 716 4.890 2.321 -1.286 1.00 0.21 H new ATOM 0 HB3 ALA A 716 4.781 4.085 -1.072 1.00 0.21 H new ATOM 1430 N GLU A 717 6.627 5.492 0.577 1.00 0.24 N ATOM 1431 CA GLU A 717 7.351 6.727 0.831 1.00 0.32 C ATOM 1432 C GLU A 717 8.456 6.486 1.843 1.00 0.31 C ATOM 1433 O GLU A 717 9.579 6.947 1.663 1.00 0.33 O ATOM 1434 CB GLU A 717 6.421 7.823 1.336 1.00 0.45 C ATOM 1435 CG GLU A 717 5.422 8.303 0.303 1.00 1.26 C ATOM 1436 CD GLU A 717 4.630 9.493 0.793 1.00 1.60 C ATOM 1437 OE1 GLU A 717 4.568 9.705 2.019 1.00 2.16 O ATOM 1438 OE2 GLU A 717 4.060 10.223 -0.043 1.00 2.04 O ATOM 0 H GLU A 717 5.631 5.530 0.794 1.00 0.24 H new ATOM 0 HA GLU A 717 7.786 7.058 -0.112 1.00 0.32 H new ATOM 0 HB2 GLU A 717 5.880 7.454 2.207 1.00 0.45 H new ATOM 0 HB3 GLU A 717 7.021 8.670 1.669 1.00 0.45 H new ATOM 0 HG2 GLU A 717 5.948 8.570 -0.614 1.00 1.26 H new ATOM 0 HG3 GLU A 717 4.739 7.491 0.054 1.00 1.26 H new ATOM 1445 N GLU A 718 8.129 5.751 2.904 1.00 0.31 N ATOM 1446 CA GLU A 718 9.120 5.358 3.897 1.00 0.36 C ATOM 1447 C GLU A 718 10.291 4.651 3.225 1.00 0.33 C ATOM 1448 O GLU A 718 11.441 4.978 3.473 1.00 0.36 O ATOM 1449 CB GLU A 718 8.502 4.432 4.944 1.00 0.43 C ATOM 1450 CG GLU A 718 9.496 3.953 5.991 1.00 1.06 C ATOM 1451 CD GLU A 718 8.963 2.812 6.829 1.00 1.46 C ATOM 1452 OE1 GLU A 718 8.272 3.081 7.835 1.00 1.75 O ATOM 1453 OE2 GLU A 718 9.220 1.644 6.484 1.00 2.20 O ATOM 0 H GLU A 718 7.185 5.417 3.096 1.00 0.31 H new ATOM 0 HA GLU A 718 9.477 6.262 4.391 1.00 0.36 H new ATOM 0 HB2 GLU A 718 7.685 4.954 5.442 1.00 0.43 H new ATOM 0 HB3 GLU A 718 8.069 3.567 4.442 1.00 0.43 H new ATOM 0 HG2 GLU A 718 10.414 3.636 5.495 1.00 1.06 H new ATOM 0 HG3 GLU A 718 9.758 4.786 6.644 1.00 1.06 H new ATOM 1460 N ALA A 719 9.985 3.680 2.373 1.00 0.28 N ATOM 1461 CA ALA A 719 11.011 2.934 1.653 1.00 0.29 C ATOM 1462 C ALA A 719 11.928 3.857 0.858 1.00 0.30 C ATOM 1463 O ALA A 719 13.151 3.798 0.998 1.00 0.37 O ATOM 1464 CB ALA A 719 10.370 1.909 0.730 1.00 0.28 C ATOM 0 H ALA A 719 9.030 3.389 2.163 1.00 0.28 H new ATOM 0 HA ALA A 719 11.622 2.417 2.393 1.00 0.29 H new ATOM 0 HB1 ALA A 719 11.148 1.360 0.200 1.00 0.28 H new ATOM 0 HB2 ALA A 719 9.772 1.213 1.318 1.00 0.28 H new ATOM 0 HB3 ALA A 719 9.730 2.418 0.010 1.00 0.28 H new ATOM 1470 N TRP A 720 11.343 4.708 0.028 1.00 0.26 N ATOM 1471 CA TRP A 720 12.135 5.605 -0.812 1.00 0.28 C ATOM 1472 C TRP A 720 12.823 6.711 -0.001 1.00 0.33 C ATOM 1473 O TRP A 720 13.851 7.241 -0.417 1.00 0.36 O ATOM 1474 CB TRP A 720 11.280 6.208 -1.933 1.00 0.29 C ATOM 1475 CG TRP A 720 10.841 5.194 -2.958 1.00 0.28 C ATOM 1476 CD1 TRP A 720 11.560 4.117 -3.402 1.00 0.31 C ATOM 1477 CD2 TRP A 720 9.600 5.171 -3.683 1.00 0.32 C ATOM 1478 NE1 TRP A 720 10.838 3.420 -4.339 1.00 0.34 N ATOM 1479 CE2 TRP A 720 9.637 4.047 -4.534 1.00 0.33 C ATOM 1480 CE3 TRP A 720 8.459 5.983 -3.698 1.00 0.40 C ATOM 1481 CZ2 TRP A 720 8.585 3.717 -5.384 1.00 0.40 C ATOM 1482 CZ3 TRP A 720 7.416 5.653 -4.544 1.00 0.47 C ATOM 1483 CH2 TRP A 720 7.485 4.530 -5.376 1.00 0.45 C ATOM 0 H TRP A 720 10.333 4.799 -0.084 1.00 0.26 H new ATOM 0 HA TRP A 720 12.922 5.000 -1.262 1.00 0.28 H new ATOM 0 HB2 TRP A 720 10.399 6.678 -1.496 1.00 0.29 H new ATOM 0 HB3 TRP A 720 11.847 6.995 -2.430 1.00 0.29 H new ATOM 0 HD1 TRP A 720 12.551 3.854 -3.064 1.00 0.31 H new ATOM 0 HE1 TRP A 720 11.147 2.572 -4.813 1.00 0.34 H new ATOM 0 HE3 TRP A 720 8.395 6.852 -3.060 1.00 0.40 H new ATOM 0 HZ2 TRP A 720 8.636 2.850 -6.027 1.00 0.40 H new ATOM 0 HZ3 TRP A 720 6.532 6.273 -4.563 1.00 0.47 H new ATOM 0 HH2 TRP A 720 6.653 4.301 -6.025 1.00 0.45 H new