==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 13-FEB-09 3G98 . COMPND 2 MOLECULE: ALANYL-TRNA SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: AQUIFEX AEOLICUS; . AUTHOR M.GUO,X.L.YANG,P.SCHIMMEL . 222 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11536.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 174 78.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 8.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 55 24.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 2.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 11 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 62 27.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 0 0 0 0 0 0 3 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 1 1 0 0 3 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 757 A M 0 0 98 0, 0.0 13,-0.3 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 163.0 1.4 27.4 21.4 2 758 A K E -A 13 0A 81 11,-3.0 11,-2.0 2,-0.0 2,-0.4 -0.590 360.0-145.2-108.5 162.6 4.2 29.8 20.3 3 759 A E E +A 12 0A 117 112,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.997 24.2 162.2-130.7 132.4 6.9 29.9 17.7 4 760 A E E -A 11 0A 15 7,-2.5 7,-3.1 -2,-0.4 2,-0.3 -0.970 34.3-127.8-149.9 129.5 10.3 31.5 18.1 5 761 A N E -A 10 0A 86 -2,-0.3 2,-0.4 5,-0.3 5,-0.2 -0.633 27.2-177.1 -75.6 132.8 13.6 31.3 16.3 6 762 A V E > -A 9 0A 14 3,-2.3 3,-1.9 -2,-0.3 2,-0.1 -0.953 58.3 -46.6-134.2 114.3 16.5 30.5 18.7 7 763 A G T 3 S- 0 0 65 -2,-0.4 103,-0.1 1,-0.3 102,-0.0 -0.452 124.2 -21.5 59.3-130.5 20.0 30.3 17.2 8 764 A D T 3 S+ 0 0 107 101,-0.3 2,-0.3 -2,-0.1 -1,-0.3 0.155 126.2 83.3 -94.5 18.7 19.8 28.2 14.1 9 765 A F E < S-A 6 0A 22 -3,-1.9 -3,-2.3 100,-0.1 2,-0.6 -0.796 70.5-132.9-121.0 160.2 16.6 26.5 15.2 10 766 A T E -Ab 5 38A 13 27,-2.7 29,-2.6 -2,-0.3 2,-0.5 -0.965 26.3-154.1-111.1 115.0 12.8 27.2 15.2 11 767 A L E -Ab 4 39A 0 -7,-3.1 -7,-2.5 -2,-0.6 2,-0.5 -0.779 11.0-172.3 -94.2 125.4 11.3 26.5 18.6 12 768 A H E +Ab 3 40A 24 27,-2.8 29,-3.0 -2,-0.5 2,-0.3 -0.975 21.7 161.3-112.4 124.7 7.6 25.6 18.9 13 769 A Y E +Ab 2 41A 9 -11,-2.0 -11,-3.0 -2,-0.5 2,-0.3 -0.989 8.7 132.6-148.2 153.6 6.3 25.4 22.5 14 770 A G E - b 0 42A 8 27,-1.5 29,-2.0 -2,-0.3 2,-0.4 -0.899 37.8-122.8 175.0 158.5 3.2 25.4 24.6 15 771 A V E - b 0 43A 65 -2,-0.3 2,-0.3 27,-0.2 29,-0.2 -0.975 27.1-164.7-120.5 133.6 1.4 23.7 27.5 16 772 A F E - b 0 44A 61 27,-2.9 29,-3.3 -2,-0.4 2,-0.5 -0.732 19.5-116.9-111.7 159.3 -2.1 22.4 27.1 17 773 A E E S- b 0 45A 120 -2,-0.3 29,-0.2 27,-0.2 27,-0.0 -0.854 86.4 -7.3 -96.4 135.4 -4.7 21.3 29.6 18 774 A E S S+ 0 0 117 27,-2.8 2,-0.4 -2,-0.5 -1,-0.2 0.607 81.3 152.2 67.8 19.4 -5.8 17.7 29.7 19 775 A V - 0 0 33 -3,-0.2 -1,-0.2 26,-0.2 32,-0.1 -0.678 48.4-114.9 -82.9 133.7 -4.1 16.3 26.6 20 776 A E > - 0 0 88 -2,-0.4 4,-2.9 1,-0.1 3,-0.3 -0.396 20.4-122.0 -67.8 143.7 -3.3 12.6 26.8 21 777 A P H > S+ 0 0 38 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.873 112.6 48.7 -53.8 -44.0 0.5 11.7 26.9 22 778 A E H > S+ 0 0 119 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.860 113.2 48.0 -68.9 -32.5 0.3 9.5 23.7 23 779 A E H > S+ 0 0 118 -3,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.890 110.2 52.0 -70.4 -42.3 -1.7 12.3 21.9 24 780 A L H X S+ 0 0 0 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.926 110.1 49.3 -58.9 -45.8 0.9 14.9 23.0 25 781 A R H X S+ 0 0 71 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.902 110.1 50.3 -59.9 -44.7 3.7 12.7 21.7 26 782 A N H X S+ 0 0 88 -4,-1.9 4,-2.2 1,-0.2 -1,-0.2 0.894 110.5 50.4 -64.3 -38.0 1.9 12.2 18.4 27 783 A L H X S+ 0 0 55 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.922 111.0 47.8 -64.0 -45.3 1.4 16.0 18.1 28 784 A A H X S+ 0 0 0 -4,-2.4 4,-1.5 1,-0.2 -2,-0.2 0.909 109.8 54.1 -62.3 -41.9 5.1 16.7 18.8 29 785 A D H < S+ 0 0 46 -4,-2.5 4,-0.4 1,-0.2 3,-0.4 0.932 110.7 45.5 -57.8 -47.7 6.1 14.1 16.2 30 786 A M H >< S+ 0 0 115 -4,-2.2 3,-1.2 1,-0.2 4,-0.2 0.913 109.9 54.4 -63.2 -44.8 3.9 15.8 13.5 31 787 A L H >< S+ 0 0 49 -4,-2.5 3,-0.7 1,-0.2 4,-0.3 0.750 103.7 54.0 -63.5 -28.0 5.2 19.3 14.3 32 788 A R T 3< S+ 0 0 27 -4,-1.5 6,-0.3 -3,-0.4 -1,-0.2 0.528 95.9 68.0 -86.3 -3.9 8.9 18.4 14.0 33 789 A Q T < S+ 0 0 122 -3,-1.2 -1,-0.2 -4,-0.4 -2,-0.2 0.510 79.9 86.9 -85.8 -6.8 8.3 17.0 10.5 34 790 A R S < S- 0 0 195 -3,-0.7 -2,-0.1 -4,-0.2 -1,-0.1 0.974 102.4 -10.4 -59.6 -65.7 7.6 20.5 9.3 35 791 A T S S- 0 0 55 -4,-0.3 3,-0.1 -25,-0.1 0, 0.0 -0.286 72.2-101.4-116.8-156.8 11.1 21.7 8.5 36 792 A K S S+ 0 0 143 -2,-0.1 -3,-0.0 21,-0.1 -4,-0.0 0.269 114.8 48.2-114.4 7.0 14.6 20.5 9.0 37 793 A K S S+ 0 0 73 22,-0.1 -27,-2.7 23,-0.0 2,-0.3 0.053 78.3 133.8-134.7 25.6 15.4 22.8 12.0 38 794 A D E -b 10 0A 1 -6,-0.3 19,-2.4 -29,-0.2 2,-0.4 -0.602 30.1-174.0 -85.7 137.8 12.3 22.4 14.3 39 795 A V E -bC 11 56A 0 -29,-2.6 -27,-2.8 -2,-0.3 2,-0.5 -0.999 11.1-164.7-124.1 125.8 12.5 21.9 18.0 40 796 A V E +bC 12 55A 0 15,-3.3 15,-2.1 -2,-0.4 2,-0.5 -0.952 13.3 175.8-117.8 124.1 9.2 21.1 19.7 41 797 A F E +bC 13 54A 0 -29,-3.0 -27,-1.5 -2,-0.5 2,-0.3 -0.892 17.7 159.6-126.8 100.0 8.7 21.4 23.4 42 798 A I E -bC 14 53A 0 11,-1.7 11,-2.6 -2,-0.5 2,-0.3 -0.890 14.4-172.6-124.3 156.0 5.1 20.8 24.4 43 799 A A E -bC 15 52A 0 -29,-2.0 -27,-2.9 -2,-0.3 2,-0.4 -0.930 15.7-143.1-142.5 160.6 3.5 19.7 27.6 44 800 A S E -bC 16 51A 1 7,-2.8 7,-2.4 -2,-0.3 2,-0.5 -0.991 13.2-149.4-131.5 123.1 0.1 18.7 29.1 45 801 A R E +bC 17 50A 53 -29,-3.3 -27,-2.8 -2,-0.4 2,-0.5 -0.813 14.5 179.4 -90.5 124.7 -1.1 19.8 32.5 46 802 A K E > - C 0 49A 82 3,-2.4 3,-1.7 -2,-0.5 2,-0.4 -0.846 64.2 -67.8-121.9 92.9 -3.4 17.3 34.3 47 803 A G T 3 S- 0 0 42 -2,-0.5 -1,-0.1 1,-0.3 -29,-0.0 -0.479 118.4 -9.7 63.1-119.2 -4.1 18.9 37.6 48 804 A D T 3 S+ 0 0 122 -2,-0.4 2,-0.3 -3,-0.1 -1,-0.3 0.269 124.8 80.1 -97.0 12.1 -0.9 18.9 39.6 49 805 A K E < -C 46 0A 132 -3,-1.7 -3,-2.4 45,-0.1 2,-0.4 -0.826 59.6-160.1-113.8 156.8 1.0 16.7 37.2 50 806 A I E -CD 45 92A 4 42,-2.1 42,-2.4 -2,-0.3 2,-0.4 -0.993 4.2-164.4-139.5 132.1 2.6 17.5 33.9 51 807 A N E -CD 44 91A 34 -7,-2.4 -7,-2.8 -2,-0.4 2,-0.3 -0.912 18.9-174.1-109.3 142.4 3.7 15.3 31.0 52 808 A F E -CD 43 90A 0 38,-2.7 38,-2.5 -2,-0.4 2,-0.4 -0.975 13.5-163.3-144.1 153.6 6.1 16.7 28.4 53 809 A V E -CD 42 89A 0 -11,-2.6 -11,-1.7 -2,-0.3 2,-0.5 -0.985 6.7-160.2-137.0 142.6 7.7 15.9 25.1 54 810 A I E +CD 41 88A 0 34,-2.6 34,-2.8 -2,-0.4 2,-0.4 -0.996 17.6 174.9-120.4 122.6 10.7 17.1 23.1 55 811 A G E -CD 40 87A 0 -15,-2.1 -15,-3.3 -2,-0.5 2,-0.3 -0.990 5.9-172.1-124.8 138.6 10.7 16.3 19.4 56 812 A V E -C 39 0A 0 30,-3.0 -17,-0.2 -2,-0.4 -24,-0.1 -0.921 37.0 -91.8-126.9 154.0 13.3 17.6 16.9 57 813 A S > - 0 0 0 -19,-2.4 3,-2.1 -2,-0.3 4,-0.2 -0.431 41.1-123.1 -57.1 135.7 13.7 17.5 13.2 58 814 A K G > S+ 0 0 124 1,-0.3 3,-1.4 -26,-0.2 4,-0.2 0.835 108.1 64.9 -56.5 -31.5 15.7 14.3 12.4 59 815 A E G 3 S+ 0 0 119 1,-0.3 -1,-0.3 2,-0.1 3,-0.2 0.728 105.3 43.3 -63.3 -23.5 18.3 16.4 10.6 60 816 A I G <> S+ 0 0 8 -3,-2.1 4,-3.3 1,-0.2 -1,-0.3 0.192 75.6 115.9-111.7 16.5 19.3 18.2 13.8 61 817 A S T <4 S+ 0 0 14 -3,-1.4 -1,-0.2 1,-0.2 -2,-0.1 0.791 80.7 46.2 -53.2 -37.1 19.3 15.2 16.2 62 818 A D T 4 S+ 0 0 158 -3,-0.2 3,-0.3 -4,-0.2 -1,-0.2 0.855 115.4 47.0 -75.4 -35.3 23.1 15.5 16.8 63 819 A K T 4 S+ 0 0 144 1,-0.3 2,-0.5 -4,-0.1 -2,-0.2 0.921 127.0 25.3 -70.8 -47.4 22.8 19.2 17.4 64 820 A V S < S- 0 0 7 -4,-3.3 2,-0.8 21,-0.1 -1,-0.3 -0.914 78.9-162.4-123.0 99.5 19.8 19.0 19.7 65 821 A N >> - 0 0 35 -2,-0.5 4,-2.6 -3,-0.3 3,-0.7 -0.741 7.9-161.6 -88.8 110.4 19.7 15.6 21.4 66 822 A A H 3> S+ 0 0 0 19,-2.6 4,-2.3 -2,-0.8 5,-0.2 0.801 89.6 63.9 -64.4 -27.9 16.2 15.0 22.8 67 823 A K H 3> S+ 0 0 105 2,-0.2 4,-0.7 1,-0.2 -1,-0.3 0.902 112.6 33.8 -56.2 -46.3 17.7 12.4 25.1 68 824 A E H X> S+ 0 0 122 -3,-0.7 4,-1.3 2,-0.2 3,-0.5 0.943 119.5 49.6 -75.1 -50.9 19.8 15.0 26.9 69 825 A V H 3X S+ 0 0 6 -4,-2.6 4,-2.4 1,-0.2 5,-0.4 0.806 102.4 60.3 -63.9 -34.4 17.4 17.9 26.7 70 826 A I H 3X S+ 0 0 0 -4,-2.3 4,-2.2 -5,-0.2 -1,-0.2 0.902 106.3 48.9 -62.9 -37.2 14.4 16.0 28.0 71 827 A R H S+ 0 0 0 -4,-2.2 5,-2.7 -5,-0.4 -2,-0.2 0.899 99.0 54.8 -56.4 -43.3 12.5 17.4 33.2 75 831 A K H ><5S+ 0 0 167 -4,-1.9 3,-1.5 1,-0.2 -1,-0.2 0.925 107.9 49.0 -56.7 -46.4 14.6 18.4 36.2 76 832 A V H 3<5S+ 0 0 23 -4,-1.2 -1,-0.2 1,-0.3 -2,-0.2 0.867 111.0 50.2 -60.4 -37.1 12.9 21.9 36.2 77 833 A L T 3<5S- 0 0 0 -4,-1.9 17,-2.1 2,-0.1 16,-0.8 0.273 119.0-112.1 -87.6 12.5 9.5 20.2 36.0 78 834 A K T < 5S+ 0 0 107 -3,-1.5 15,-1.3 14,-0.2 2,-0.2 0.947 85.7 89.0 54.5 52.5 10.4 17.9 38.9 79 835 A G B < -E 92 0A 28 -5,-2.7 13,-0.3 13,-0.3 -1,-0.2 -0.850 66.2-121.2-155.6-169.2 10.4 14.9 36.7 80 836 A G - 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