==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 10-DEC-09 3L0S . COMPND 2 MOLECULE: ADENYLATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: DESULFOVIBRIO GIGAS; . AUTHOR A.MUKHOPADHYAY,J.TRINCAO,M.J.ROMAO . 446 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21764.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 341 76.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 44 9.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 19 4.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 2 0.4 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 . 28 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 54 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 170 38.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 3.6 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 2 2 3 4 2 1 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 6 0 2 0 0 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 . 5 3 0 0 0 0 0 0 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 . 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 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 1 A M 0 0 69 0, 0.0 79,-1.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 126.9 -36.7 -13.7 13.6 2 2 A N E +a 80 0A 25 77,-0.2 105,-2.8 103,-0.1 106,-1.5 -0.990 360.0 179.6-118.0 122.1 -33.9 -14.5 16.0 3 3 A I E -ab 81 108A 0 77,-2.5 79,-2.8 -2,-0.5 2,-0.4 -0.990 20.8-158.4-133.3 133.6 -32.0 -17.6 14.8 4 4 A L E -ab 82 109A 1 104,-1.6 106,-2.3 -2,-0.4 2,-0.4 -0.890 17.6-161.8-101.5 139.7 -29.0 -19.5 16.3 5 5 A I E -ab 83 110A 2 77,-2.4 79,-0.8 -2,-0.4 2,-0.4 -0.976 7.6-173.8-126.3 144.1 -27.0 -21.6 13.8 6 6 A F E + b 0 111A 6 104,-2.4 106,-2.7 -2,-0.4 81,-0.0 -0.995 18.6 135.0-132.1 140.5 -24.6 -24.4 14.6 7 7 A G - 0 0 6 -2,-0.4 106,-0.1 104,-0.2 3,-0.1 -0.886 44.7-107.4-176.1 151.0 -22.3 -26.4 12.3 8 8 A P > - 0 0 4 0, 0.0 3,-1.5 0, 0.0 5,-0.5 -0.376 49.9 -84.2 -73.8 161.9 -18.7 -27.8 12.1 9 9 A N T 3 S+ 0 0 76 1,-0.2 114,-0.2 161,-0.1 168,-0.0 -0.444 122.6 38.2 -51.3 137.4 -15.9 -26.4 9.8 10 10 A G T 3 S+ 0 0 9 112,-0.1 -1,-0.2 -2,-0.1 112,-0.1 0.426 89.8 98.6 94.4 -3.0 -16.5 -28.2 6.5 11 11 A S S < S- 0 0 4 -3,-1.5 -2,-0.1 103,-0.1 102,-0.0 0.507 92.2-118.6 -97.2 -7.9 -20.4 -28.0 6.8 12 12 A G > + 0 0 37 -4,-0.2 4,-1.8 3,-0.1 3,-0.3 0.670 62.4 149.5 78.7 15.0 -20.9 -25.0 4.5 13 13 A K H > + 0 0 40 -5,-0.5 4,-2.9 1,-0.2 5,-0.2 0.830 65.5 52.2 -49.9 -42.3 -22.4 -23.1 7.6 14 14 A G H > S+ 0 0 47 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.925 108.4 50.8 -69.4 -40.2 -21.3 -19.6 6.4 15 15 A T H > S+ 0 0 66 -3,-0.3 4,-1.8 2,-0.2 -1,-0.2 0.921 115.4 41.4 -58.4 -45.8 -22.9 -20.1 3.0 16 16 A Q H X S+ 0 0 2 -4,-1.8 4,-2.3 1,-0.2 -2,-0.2 0.884 111.1 56.9 -74.7 -42.4 -26.2 -21.1 4.4 17 17 A G H X S+ 0 0 1 -4,-2.9 4,-2.7 -5,-0.2 -1,-0.2 0.911 106.6 50.4 -48.9 -48.6 -26.0 -18.5 7.1 18 18 A N H X S+ 0 0 75 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.928 108.7 50.9 -61.3 -46.6 -25.7 -15.8 4.4 19 19 A L H X S+ 0 0 42 -4,-1.8 4,-1.4 1,-0.2 -1,-0.2 0.905 113.8 45.8 -57.2 -41.5 -28.8 -17.2 2.5 20 20 A V H < S+ 0 0 0 -4,-2.3 6,-0.3 1,-0.2 -2,-0.2 0.922 111.4 49.6 -66.6 -45.8 -30.8 -17.1 5.6 21 21 A K H <>S+ 0 0 60 -4,-2.7 5,-1.1 -5,-0.2 -1,-0.2 0.780 114.1 48.2 -70.5 -20.5 -29.7 -13.6 6.7 22 22 A D H ><5S+ 0 0 94 -4,-1.7 3,-2.9 -5,-0.2 -2,-0.2 0.972 108.2 49.0 -79.1 -78.4 -30.5 -12.2 3.2 23 23 A K T 3<5S+ 0 0 46 -4,-1.4 3,-0.3 1,-0.3 0, 0.0 -0.529 124.9 30.5 -49.4 133.2 -34.0 -13.6 2.6 24 24 A Y T 3 5S- 0 0 83 1,-0.2 -1,-0.3 -2,-0.0 -2,-0.2 0.242 108.4-118.3 87.5 -11.1 -35.3 -12.4 6.0 25 25 A S T < 5 + 0 0 106 -3,-2.9 -3,-0.2 1,-0.1 -1,-0.2 0.719 52.7 167.6 52.0 35.4 -33.0 -9.3 6.4 26 26 A L < - 0 0 12 -5,-1.1 2,-0.6 -3,-0.3 54,-0.2 -0.378 41.9-118.0 -77.7 151.5 -31.2 -10.4 9.6 27 27 A A E -c 80 0A 30 52,-2.4 54,-3.0 49,-0.1 2,-0.8 -0.799 29.4-138.1 -80.0 121.5 -28.1 -9.0 11.2 28 28 A H E -c 81 0A 79 -2,-0.6 2,-0.6 52,-0.2 54,-0.2 -0.767 23.2-169.8 -82.8 114.8 -25.5 -11.8 11.1 29 29 A I E +c 82 0A 7 52,-3.1 54,-2.3 -2,-0.8 2,-0.3 -0.906 7.1 178.3-108.8 112.9 -23.7 -11.6 14.5 30 30 A E E > -c 83 0A 74 -2,-0.6 4,-1.9 52,-0.2 3,-0.4 -0.863 40.6-108.6-116.8 162.7 -20.6 -13.8 15.0 31 31 A S H > S+ 0 0 33 52,-0.9 4,-1.6 -2,-0.3 53,-0.1 0.802 116.2 50.7 -54.9 -47.7 -18.2 -14.2 17.9 32 32 A G H > S+ 0 0 30 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.907 109.5 49.3 -52.7 -53.0 -15.4 -12.3 16.3 33 33 A G H > S+ 0 0 15 -3,-0.4 4,-2.1 1,-0.2 -2,-0.2 0.792 105.5 58.2 -57.9 -37.1 -17.5 -9.2 15.3 34 34 A I H X S+ 0 0 2 -4,-1.9 4,-1.9 2,-0.2 5,-0.2 0.972 106.0 48.9 -57.1 -53.7 -18.9 -8.9 18.8 35 35 A F H X>S+ 0 0 63 -4,-1.6 4,-3.8 1,-0.2 5,-0.7 0.934 110.3 51.8 -56.6 -47.0 -15.4 -8.6 20.3 36 36 A R H <>S+ 0 0 169 -4,-1.7 5,-1.0 1,-0.2 -1,-0.2 0.892 108.0 50.2 -50.0 -53.3 -14.4 -5.9 17.8 37 37 A E H <5S+ 0 0 45 -4,-2.1 4,-0.4 3,-0.2 -1,-0.2 0.904 124.5 29.6 -58.1 -40.3 -17.5 -3.7 18.5 38 38 A H H X>S+ 0 0 0 -4,-1.9 5,-1.0 3,-0.2 4,-0.8 0.894 130.3 31.8 -88.6 -52.8 -16.8 -3.9 22.2 39 39 A I T ><5S+ 0 0 34 -4,-3.8 3,-0.9 -5,-0.2 -3,-0.2 0.976 127.9 43.1 -68.6 -63.1 -12.9 -4.3 22.7 40 40 A G T 34< - 0 0 43 -5,-1.0 4,-1.9 -6,-0.2 5,-0.2 -0.200 56.2 -93.8 -52.6 170.0 -17.8 -0.1 25.7 44 44 A E H > S+ 0 0 141 1,-0.2 4,-1.3 2,-0.2 5,-0.1 0.880 129.5 46.5 -65.2 -35.4 -17.6 -0.7 29.6 45 45 A L H > S+ 0 0 19 2,-0.2 4,-3.2 1,-0.2 -1,-0.2 0.919 107.8 55.2 -73.4 -42.1 -17.7 -4.5 28.9 46 46 A G H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.835 106.0 52.3 -62.0 -36.2 -15.1 -4.4 26.2 47 47 A K H X S+ 0 0 112 -4,-1.9 4,-1.0 2,-0.2 -1,-0.2 0.891 112.1 45.3 -66.2 -39.3 -12.6 -2.6 28.5 48 48 A K H X S+ 0 0 102 -4,-1.3 4,-0.8 1,-0.2 3,-0.5 0.913 113.6 50.2 -67.7 -44.6 -13.0 -5.3 31.1 49 49 A A H >X S+ 0 0 0 -4,-3.2 4,-1.8 1,-0.2 3,-1.1 0.915 103.2 59.9 -57.2 -44.6 -12.7 -8.1 28.5 50 50 A K H 3X S+ 0 0 72 -4,-2.3 4,-2.8 1,-0.3 -1,-0.2 0.797 94.1 64.5 -63.8 -29.1 -9.5 -6.6 27.0 51 51 A E H 3< S+ 0 0 120 -4,-1.0 -1,-0.3 -3,-0.5 4,-0.3 0.887 107.4 42.7 -54.9 -42.0 -7.7 -6.9 30.4 52 52 A F H X<>S+ 0 0 52 -3,-1.1 5,-2.7 -4,-0.8 3,-1.4 0.926 114.0 49.7 -66.7 -49.0 -8.1 -10.7 30.0 53 53 A I H ><5S+ 0 0 55 -4,-1.8 3,-2.2 1,-0.3 -2,-0.2 0.932 105.1 58.3 -59.2 -45.6 -7.2 -10.8 26.3 54 54 A D T 3<5S+ 0 0 27 -4,-2.8 -1,-0.3 1,-0.3 349,-0.2 0.492 109.3 44.2 -66.3 -7.8 -4.0 -8.7 26.8 55 55 A R T < 5S- 0 0 47 -3,-1.4 -1,-0.3 -4,-0.3 -2,-0.2 0.220 123.0-102.7-115.9 9.7 -2.6 -11.2 29.3 56 56 A G T < 5S+ 0 0 12 -3,-2.2 2,-0.2 1,-0.3 -3,-0.2 0.628 79.7 128.3 82.5 14.0 -3.5 -14.3 27.2 57 57 A D < - 0 0 46 -5,-2.7 -1,-0.3 -6,-0.2 2,-0.2 -0.639 61.4-107.5 -95.7 161.1 -6.6 -15.3 29.2 58 58 A L - 0 0 82 -2,-0.2 -1,-0.1 -3,-0.1 3,-0.0 -0.508 38.5-103.0 -75.6 149.3 -10.1 -16.0 28.0 59 59 A V - 0 0 14 -2,-0.2 -1,-0.1 1,-0.1 -10,-0.1 -0.620 44.3-110.3 -69.6 129.0 -12.9 -13.5 28.7 60 60 A P >> - 0 0 48 0, 0.0 4,-2.9 0, 0.0 3,-2.2 -0.272 18.3-121.0 -62.4 149.9 -15.1 -14.8 31.6 61 61 A D H 3> S+ 0 0 24 1,-0.3 4,-2.7 2,-0.2 -2,-0.1 0.813 112.5 68.2 -58.0 -31.4 -18.6 -15.9 30.6 62 62 A D H 34 S+ 0 0 85 1,-0.2 -1,-0.3 2,-0.2 -3,-0.0 0.562 113.5 30.8 -66.2 -9.1 -19.9 -13.3 33.1 63 63 A I H <> S+ 0 0 15 -3,-2.2 4,-1.9 3,-0.1 -2,-0.2 0.650 116.8 56.3-115.3 -42.5 -18.5 -10.7 30.6 64 64 A T H X S+ 0 0 9 -4,-2.9 4,-2.7 2,-0.2 -2,-0.2 0.929 105.1 51.7 -53.3 -48.7 -19.0 -12.6 27.3 65 65 A I H X S+ 0 0 11 -4,-2.7 4,-2.6 1,-0.2 5,-0.2 0.953 111.6 44.4 -61.4 -53.1 -22.7 -13.2 27.8 66 66 A P H > S+ 0 0 50 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.858 110.9 56.0 -65.4 -29.3 -23.6 -9.6 28.5 67 67 A M H X S+ 0 0 0 -4,-1.9 4,-1.7 2,-0.2 -2,-0.2 0.935 110.1 46.3 -58.4 -47.2 -21.3 -8.5 25.6 68 68 A V H X S+ 0 0 1 -4,-2.7 4,-2.6 1,-0.2 3,-0.4 0.959 111.8 50.3 -58.2 -50.1 -23.4 -10.9 23.3 69 69 A L H X S+ 0 0 14 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.866 108.1 53.5 -60.1 -42.2 -26.7 -9.6 24.6 70 70 A E H X S+ 0 0 92 -4,-2.5 4,-1.7 2,-0.2 -1,-0.2 0.857 110.3 47.2 -57.0 -42.0 -25.6 -5.9 24.1 71 71 A T H X>S+ 0 0 1 -4,-1.7 5,-2.0 -3,-0.4 4,-0.5 0.907 111.2 50.3 -73.1 -43.3 -24.8 -6.6 20.4 72 72 A L H <5S+ 0 0 2 -4,-2.6 7,-0.3 3,-0.2 -1,-0.2 0.867 113.2 47.6 -54.9 -41.1 -28.1 -8.4 19.8 73 73 A E H <5S+ 0 0 107 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.819 125.5 27.9 -70.8 -36.5 -30.0 -5.5 21.3 74 74 A S H ><5S+ 0 0 49 -4,-1.7 3,-1.5 -5,-0.1 4,-0.2 0.878 136.4 21.7 -86.5 -82.6 -28.1 -2.8 19.3 75 75 A K T 3<5S+ 0 0 119 -4,-0.5 3,-0.4 1,-0.3 -3,-0.2 0.818 130.0 46.6 -56.0 -37.1 -26.9 -4.4 16.0 76 76 A G T > S- 0 0 2 99,-0.1 4,-2.5 98,-0.1 95,-0.2 -0.865 84.6-103.5-139.9 175.7 -20.1 -25.2 25.0 89 89 A T H > S+ 0 0 38 93,-1.5 4,-2.7 -2,-0.3 5,-0.2 0.833 116.4 54.9 -73.0 -34.1 -23.0 -26.2 27.4 90 90 A V H > S+ 0 0 61 92,-0.3 4,-2.3 2,-0.2 5,-0.2 0.966 113.8 42.6 -61.6 -54.1 -22.1 -23.6 30.1 91 91 A Q H > S+ 0 0 25 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.924 113.2 53.3 -53.7 -45.0 -22.3 -20.8 27.5 92 92 A A H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.926 112.6 42.5 -62.4 -47.0 -25.4 -22.2 25.9 93 93 A Q H X S+ 0 0 92 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.883 115.7 48.5 -64.9 -41.6 -27.3 -22.4 29.2 94 94 A K H X S+ 0 0 92 -4,-2.3 4,-2.1 -5,-0.2 -2,-0.2 0.873 111.0 52.0 -70.0 -31.2 -26.0 -18.9 30.4 95 95 A L H X S+ 0 0 0 -4,-2.8 4,-2.6 -5,-0.2 5,-0.2 0.940 110.5 48.1 -68.9 -42.6 -27.0 -17.4 27.0 96 96 A F H X S+ 0 0 19 -4,-2.2 4,-2.3 -5,-0.3 -2,-0.2 0.930 111.3 48.5 -69.4 -42.0 -30.4 -18.8 27.2 97 97 A E H X S+ 0 0 95 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.892 112.4 51.0 -60.7 -35.0 -31.0 -17.6 30.8 98 98 A A H X S+ 0 0 26 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.914 109.1 49.1 -71.4 -40.8 -29.8 -14.2 29.8 99 99 A L H X>S+ 0 0 2 -4,-2.6 5,-2.2 1,-0.2 4,-0.7 0.933 110.1 52.1 -61.1 -43.3 -32.1 -14.0 26.8 100 100 A Q H ><5S+ 0 0 90 -4,-2.3 3,-1.1 1,-0.2 -2,-0.2 0.934 106.9 53.3 -61.6 -43.2 -35.0 -15.0 29.0 101 101 A E H 3<5S+ 0 0 93 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.885 111.7 44.3 -57.8 -45.7 -34.2 -12.2 31.5 102 102 A K H 3<5S- 0 0 51 -4,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.521 112.8-122.4 -76.3 -2.2 -34.2 -9.5 28.7 103 103 A G T <<5 + 0 0 50 -3,-1.1 2,-0.4 -4,-0.7 -3,-0.2 0.789 61.0 150.4 62.6 26.2 -37.5 -11.1 27.3 104 104 A M < - 0 0 30 -5,-2.2 2,-0.4 -6,-0.2 -1,-0.3 -0.785 34.4-146.4 -88.6 135.5 -35.7 -11.7 24.0 105 105 A K - 0 0 118 -2,-0.4 2,-0.3 -3,-0.1 -103,-0.1 -0.828 7.7-139.2-111.7 138.9 -37.1 -14.8 22.2 106 106 A I - 0 0 8 -2,-0.4 -103,-0.2 92,-0.2 3,-0.1 -0.698 15.4-176.8 -83.1 141.8 -35.5 -17.4 19.9 107 107 A N + 0 0 62 -105,-2.8 94,-2.1 1,-0.4 2,-0.3 0.735 65.1 6.5-104.7 -34.3 -37.6 -18.4 16.9 108 108 A F E -bd 3 201A 31 -106,-1.5 -104,-1.6 92,-0.3 -1,-0.4 -0.988 50.5-159.1-150.2 149.1 -35.4 -21.1 15.2 109 109 A V E -bd 4 202A 0 92,-2.1 94,-3.0 -2,-0.3 2,-0.4 -0.993 17.8-162.2-131.0 129.5 -32.2 -23.0 15.9 110 110 A I E -bd 5 203A 0 -106,-2.3 -104,-2.4 -2,-0.4 2,-0.4 -0.927 6.6-172.8-117.8 130.4 -30.5 -24.6 12.8 111 111 A E E -bd 6 204A 3 92,-2.6 94,-3.6 -2,-0.4 2,-0.7 -0.993 14.3-149.6-122.4 127.7 -27.9 -27.3 13.0 112 112 A I E - d 0 205A 0 -106,-2.7 2,-0.4 -2,-0.4 94,-0.2 -0.894 21.2-152.5 -94.7 119.9 -26.0 -28.5 10.0 113 113 A L E + d 0 206A 57 92,-3.4 94,-2.8 -2,-0.7 95,-0.3 -0.755 29.7 146.7-100.5 135.0 -25.3 -32.2 10.5 114 114 A L - 0 0 10 -2,-0.4 -103,-0.1 92,-0.1 -2,-0.0 -0.937 49.7-105.5-161.5 133.3 -22.3 -33.9 8.9 115 115 A P >> - 0 0 71 0, 0.0 4,-2.5 0, 0.0 3,-0.6 -0.368 34.4-116.6 -65.0 152.2 -20.2 -36.8 10.3 116 116 A R H 3> S+ 0 0 76 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.842 112.0 48.9 -52.3 -49.2 -16.8 -35.7 11.5 117 117 A E H 3> S+ 0 0 65 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.756 112.0 51.0 -70.0 -28.8 -14.6 -37.6 9.0 118 118 A V H <> S+ 0 0 41 -3,-0.6 4,-2.6 2,-0.2 5,-0.2 0.934 110.1 49.0 -68.0 -50.9 -16.8 -36.3 6.2 119 119 A A H X S+ 0 0 0 -4,-2.5 4,-1.7 1,-0.2 -2,-0.2 0.912 111.0 50.1 -53.1 -46.8 -16.4 -32.7 7.4 120 120 A K H X S+ 0 0 37 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.911 111.4 48.7 -63.4 -41.2 -12.6 -33.1 7.7 121 121 A N H X S+ 0 0 61 -4,-1.5 4,-2.5 1,-0.2 19,-0.2 0.881 107.9 54.1 -65.6 -40.3 -12.3 -34.6 4.1 122 122 A R H < S+ 0 0 38 -4,-2.6 4,-0.3 2,-0.2 -1,-0.2 0.815 111.2 46.6 -64.0 -33.3 -14.4 -31.8 2.6 123 123 A I H >< S+ 0 0 9 -4,-1.7 3,-1.2 -5,-0.2 -2,-0.2 0.954 117.9 40.8 -66.6 -53.9 -12.0 -29.3 4.1 124 124 A M H 3< S+ 0 0 28 -4,-2.3 -2,-0.2 1,-0.3 -3,-0.2 0.765 108.6 62.1 -65.1 -29.3 -8.8 -31.2 3.0 125 125 A G T 3< S+ 0 0 0 -4,-2.5 14,-2.7 -5,-0.2 -1,-0.3 0.549 75.3 119.5 -85.1 -3.0 -10.3 -31.9 -0.4 126 126 A R B < -E 138 0B 80 -3,-1.2 35,-0.4 -4,-0.3 2,-0.4 -0.353 41.4-171.8 -60.2 136.2 -10.6 -28.2 -1.4 127 127 A R - 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0 0 69 1,-0.1 4,-2.5 4,-0.0 5,-0.2 -0.340 39.5-114.8 -74.8 154.7 23.0 -9.3 13.1 435 211 C I H > S+ 0 0 102 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.889 116.3 46.1 -52.9 -44.5 22.3 -12.9 13.8 436 212 C D H > S+ 0 0 108 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.919 111.3 51.0 -69.5 -43.4 26.1 -13.7 14.3 437 213 C S H > S+ 0 0 72 2,-0.2 4,-1.6 1,-0.2 -2,-0.2 0.920 114.3 44.5 -60.4 -39.7 26.8 -10.7 16.4 438 214 C I H X S+ 0 0 17 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.932 113.2 50.5 -69.6 -45.4 23.9 -11.6 18.8 439 215 C K H X S+ 0 0 40 -4,-2.5 4,-2.9 -5,-0.2 5,-0.3 0.918 109.1 50.7 -57.1 -47.8 24.8 -15.3 18.9 440 216 C D H X S+ 0 0 98 -4,-2.7 4,-1.9 1,-0.2 -1,-0.2 0.887 112.6 47.0 -67.5 -32.8 28.4 -14.6 19.8 441 217 C T H X S+ 0 0 65 -4,-1.6 4,-1.7 -5,-0.2 -1,-0.2 0.913 115.2 45.6 -65.5 -46.8 27.4 -12.3 22.6 442 218 C L H >X S+ 0 0 1 -4,-2.3 4,-1.2 2,-0.2 3,-0.5 0.964 113.2 48.2 -66.0 -55.9 24.8 -14.8 23.9 443 219 C L H >X S+ 0 0 24 -4,-2.9 4,-1.0 1,-0.2 3,-0.6 0.897 108.4 56.5 -51.5 -45.4 27.2 -17.9 23.7 444 220 C A H >< S+ 0 0 64 -4,-1.9 3,-0.6 -5,-0.3 -1,-0.2 0.895 103.9 53.3 -60.4 -35.1 29.9 -15.8 25.5 445 221 C Q H << S+ 0 0 98 -4,-1.7 -1,-0.2 -3,-0.5 -2,-0.2 0.796 111.8 44.9 -66.0 -28.5 27.5 -15.2 28.5 446 222 C L H << 0 0 9 -4,-1.2 -1,-0.2 -3,-0.6 -2,-0.2 0.592 360.0 360.0 -88.3 -12.4 26.8 -18.9 29.0 447 223 C A << 0 0 108 -4,-1.0 -3,-0.1 -3,-0.6 -2,-0.1 0.868 360.0 360.0 -77.7 360.0 30.4 -20.1 28.6