==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-SEP-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 18-JUL-11 3SZ3 . COMPND 2 MOLECULE: TRYPTOPHANYL-TRNA SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE O1 BIOVAR EL TOR; . AUTHOR D.R.COOPER,M.KUDRITSKA,M.CHRUSZCZ,A.SAVCHENKO,W.F.ANDERSON,W . 341 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17326.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 234 68.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 5.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 1.8 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 . 1 0.3 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 . 14 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 150 44.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.5 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 1 1 1 2 0 1 2 0 0 0 1 1 0 1 1 0 0 0 0 0 0 0 1 0 0 0 1 RESIDUES PER ALPHA HELIX . 1 1 0 1 0 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 PARALLEL BRIDGES PER LADDER . 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 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 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 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 -2 A S 0 0 128 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 82.9 -18.1 23.3 30.8 2 -1 A N > + 0 0 80 1,-0.0 3,-1.9 0, 0.0 4,-0.3 -0.633 360.0 8.0-111.3 -48.5 -15.3 24.0 30.7 3 0 A A G > S+ 0 0 52 1,-0.3 3,-1.5 2,-0.2 36,-0.2 0.817 122.4 68.7 -58.8 -29.1 -12.7 22.5 28.3 4 1 A M G 3 S+ 0 0 173 1,-0.3 -1,-0.3 4,-0.0 4,-0.1 0.619 94.4 55.6 -65.9 -13.2 -15.8 20.7 26.8 5 2 A S G < S+ 0 0 97 -3,-1.9 -1,-0.3 2,-0.1 -2,-0.2 0.514 97.6 72.0 -98.3 -5.1 -17.0 24.1 25.6 6 3 A K S < S- 0 0 88 -3,-1.5 32,-0.2 -4,-0.3 2,-0.1 -0.773 92.0-101.5-103.8 151.1 -13.8 24.9 23.5 7 4 A P - 0 0 41 0, 0.0 32,-2.7 0, 0.0 2,-0.5 -0.455 33.5-120.1 -70.9 150.5 -12.9 23.2 20.3 8 5 A I E -a 39 0A 35 135,-0.3 138,-2.2 30,-0.2 137,-1.9 -0.785 30.5-169.6 -89.6 128.5 -10.3 20.5 20.4 9 6 A V E -ab 40 146A 0 30,-2.4 32,-2.5 -2,-0.5 2,-0.5 -0.962 7.9-165.6-120.4 133.3 -7.2 21.2 18.3 10 7 A L E -a 41 0A 6 136,-1.8 2,-0.4 -2,-0.4 32,-0.2 -0.991 6.7-170.3-119.9 126.3 -4.5 18.8 17.5 11 8 A S E -a 42 0A 4 30,-2.7 32,-2.6 -2,-0.5 2,-0.5 -0.938 14.3-142.0-111.9 135.4 -1.2 20.0 16.0 12 9 A G E -a 43 0A 44 -2,-0.4 2,-0.5 136,-0.4 32,-0.2 -0.841 13.3-162.9 -97.0 129.3 1.5 17.8 14.7 13 10 A V E -a 44 0A 14 30,-3.1 32,-2.1 -2,-0.5 53,-0.1 -0.953 14.7-136.0-115.7 117.1 5.0 18.8 15.4 14 11 A Q - 0 0 78 -2,-0.5 2,-1.2 30,-0.2 32,-0.1 -0.591 2.3-147.4 -75.2 134.8 7.8 17.3 13.2 15 12 A P S S+ 0 0 1 0, 0.0 2,-0.3 0, 0.0 48,-0.2 -0.483 77.0 67.3 -93.5 65.0 11.0 16.0 14.9 16 13 A S S S+ 0 0 46 -2,-1.2 -2,-0.1 46,-0.2 43,-0.0 -0.939 82.2 20.4-169.5 159.3 13.1 16.9 11.8 17 14 A G S S- 0 0 66 -2,-0.3 2,-0.4 1,-0.1 188,-0.1 -0.158 85.6 -77.0 68.9-169.8 14.3 19.9 9.9 18 15 A E - 0 0 119 186,-0.2 -1,-0.1 -3,-0.0 2,-0.0 -0.988 39.1-121.0-131.0 126.2 14.4 23.5 11.3 19 16 A L - 0 0 45 -2,-0.4 196,-2.3 195,-0.1 197,-0.4 -0.362 30.2-134.4 -62.7 140.8 11.4 25.7 11.8 20 17 A S B > -E 214 0B 1 194,-0.3 4,-2.1 195,-0.1 194,-0.3 -0.458 23.3-107.6 -89.5 166.0 11.5 29.0 9.9 21 18 A I H > S+ 0 0 0 192,-2.7 4,-2.9 1,-0.2 5,-0.2 0.788 122.9 59.3 -67.0 -26.1 10.6 32.5 11.1 22 19 A G H > S+ 0 0 16 191,-0.4 4,-2.5 2,-0.2 -1,-0.2 0.889 103.9 48.3 -64.3 -40.4 7.6 32.2 9.0 23 20 A N H >>S+ 0 0 50 -3,-0.2 5,-1.9 2,-0.2 4,-1.4 0.869 114.5 48.8 -64.0 -40.4 6.5 29.1 11.0 24 21 A Y H <>S+ 0 0 27 -4,-2.1 5,-3.1 3,-0.2 6,-0.3 0.978 118.1 36.5 -62.3 -54.3 7.1 31.2 14.1 25 22 A L H <5S+ 0 0 3 -4,-2.9 -2,-0.2 1,-0.2 -3,-0.2 0.842 122.3 45.6 -71.5 -31.4 5.2 34.3 13.0 26 23 A G H <5S- 0 0 20 -4,-2.5 162,-0.4 -5,-0.2 -1,-0.2 0.694 136.9 -9.9 -81.4 -23.6 2.5 32.3 11.2 27 24 A A T ><5S+ 0 0 39 -4,-1.4 3,-1.5 -3,-0.2 4,-0.4 0.537 122.5 53.5-141.3 -66.9 1.8 29.7 13.9 28 25 A L G > S+ 0 0 21 -3,-1.5 4,-2.7 -6,-0.3 3,-0.3 0.502 84.2 93.3 -92.4 -3.4 0.2 32.3 18.7 31 28 A W H <> S+ 0 0 21 -3,-1.5 4,-2.2 -4,-0.4 -1,-0.2 0.853 79.6 56.9 -62.7 -36.6 0.4 29.0 20.5 32 29 A Q H > S+ 0 0 119 -4,-0.4 4,-0.5 41,-0.4 -1,-0.2 0.924 113.7 40.6 -63.8 -40.2 0.4 30.5 24.0 33 30 A Q H >> S+ 0 0 105 -3,-0.3 4,-1.7 -4,-0.3 3,-1.3 0.899 111.9 55.4 -70.0 -44.2 -2.9 32.3 23.2 34 31 A M H 3X S+ 0 0 8 -4,-2.7 4,-2.1 1,-0.3 -2,-0.2 0.876 98.2 63.9 -57.1 -36.9 -4.4 29.3 21.4 35 32 A Q H 3< S+ 0 0 8 -4,-2.2 5,-0.3 1,-0.2 -1,-0.3 0.793 107.1 43.3 -58.0 -29.8 -3.8 27.2 24.5 36 33 A D H << S+ 0 0 78 -3,-1.3 -1,-0.2 -4,-0.5 -2,-0.2 0.816 118.1 42.3 -82.3 -35.1 -6.3 29.4 26.3 37 34 A D H < S+ 0 0 86 -4,-1.7 2,-0.3 -31,-0.0 -2,-0.2 0.618 120.3 33.7 -90.4 -14.0 -9.0 29.6 23.5 38 35 A Y S < S- 0 0 49 -4,-2.1 2,-1.0 -5,-0.2 -30,-0.2 -0.906 83.1-109.5-137.6 158.7 -8.9 25.9 22.5 39 36 A D E -a 8 0A 34 -32,-2.7 -30,-2.4 -2,-0.3 2,-0.4 -0.853 54.9-160.8 -89.6 97.5 -8.3 22.5 24.1 40 37 A C E -a 9 0A 0 -2,-1.0 41,-2.4 39,-0.4 2,-0.4 -0.711 25.2-173.6-100.4 136.7 -4.9 21.9 22.5 41 38 A Q E -ac 10 81A 2 -32,-2.5 -30,-2.7 -2,-0.4 2,-0.5 -0.973 6.6-164.7-118.4 138.1 -2.8 18.8 21.9 42 39 A Y E -ac 11 82A 0 39,-3.0 41,-2.4 -2,-0.4 2,-0.6 -0.978 9.5-169.3-124.4 115.2 0.7 19.0 20.5 43 40 A C E -ac 12 83A 0 -32,-2.6 -30,-3.1 -2,-0.5 2,-0.8 -0.925 17.7-145.0-113.9 119.3 2.0 15.7 19.2 44 41 A V E -ac 13 84A 0 39,-2.9 41,-2.7 -2,-0.6 2,-2.0 -0.715 22.6-144.4 -84.4 109.5 5.7 15.3 18.3 45 42 A V > + 0 0 7 -32,-2.1 4,-1.1 -2,-0.8 3,-0.5 -0.360 43.1 149.2 -89.0 67.1 5.3 12.9 15.4 46 43 A D H > S+ 0 0 23 -2,-2.0 4,-1.1 1,-0.2 -1,-0.2 0.831 70.3 61.3 -65.7 -32.3 8.3 10.7 15.7 47 44 A L H 4 S+ 0 0 49 -3,-0.2 -1,-0.2 1,-0.2 -2,-0.1 0.829 105.5 48.7 -63.6 -33.4 6.5 7.6 14.1 48 45 A H H >4 S+ 0 0 19 -3,-0.5 3,-1.5 1,-0.2 -1,-0.2 0.788 100.6 66.8 -75.3 -25.6 6.0 9.7 11.0 49 46 A A H >< S+ 0 0 5 -4,-1.1 3,-1.6 1,-0.3 -2,-0.2 0.890 91.6 60.9 -61.8 -38.1 9.8 10.7 10.9 50 47 A I T 3< S+ 0 0 110 -4,-1.1 -1,-0.3 1,-0.3 -2,-0.1 0.477 75.7 88.9 -77.0 2.6 10.9 7.1 10.2 51 48 A T T < S+ 0 0 20 -3,-1.5 2,-0.4 76,-0.1 -1,-0.3 0.654 96.9 44.5 -68.1 -16.2 9.0 7.0 6.9 52 49 A V S < S- 0 0 49 -3,-1.6 2,-0.2 -4,-0.2 -1,-0.0 -0.982 113.8 -90.7-120.6 145.9 12.3 8.4 5.6 53 50 A R - 0 0 222 -2,-0.4 2,-0.4 1,-0.0 -2,-0.1 -0.328 50.8-170.4 -58.9 119.8 15.7 7.0 6.8 54 51 A Q - 0 0 41 -2,-0.2 3,-0.1 -4,-0.1 -1,-0.0 -0.876 30.5-115.8-113.4 140.2 16.8 8.9 9.9 55 52 A D > - 0 0 92 -2,-0.4 4,-2.4 1,-0.1 5,-0.2 -0.667 33.2-135.3 -62.8 125.2 20.2 8.9 11.7 56 53 A P H > S+ 0 0 93 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.908 100.9 45.6 -56.5 -49.8 19.1 7.4 15.0 57 54 A Q H > S+ 0 0 153 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.882 112.9 51.9 -61.4 -38.9 21.0 9.8 17.2 58 55 A A H > S+ 0 0 50 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.908 110.6 47.9 -64.8 -39.7 19.8 12.8 15.1 59 56 A L H X S+ 0 0 26 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.911 110.0 52.6 -67.0 -41.7 16.2 11.7 15.5 60 57 A H H X S+ 0 0 95 -4,-2.4 4,-1.5 -5,-0.2 -2,-0.2 0.943 115.1 40.4 -55.8 -52.4 16.6 11.3 19.2 61 58 A E H X S+ 0 0 81 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.881 111.6 56.1 -69.1 -37.4 18.0 14.8 19.6 62 59 A A H X S+ 0 0 20 -4,-2.7 4,-2.3 2,-0.2 -1,-0.2 0.826 103.8 56.0 -63.2 -33.1 15.5 16.3 17.1 63 60 A T H X S+ 0 0 15 -4,-2.0 4,-2.1 -48,-0.2 -1,-0.2 0.942 109.6 44.4 -61.2 -47.0 12.7 14.9 19.2 64 61 A L H X S+ 0 0 7 -4,-1.5 4,-2.6 2,-0.2 -2,-0.2 0.863 111.0 55.4 -65.4 -38.9 14.0 16.7 22.3 65 62 A D H X S+ 0 0 56 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.930 108.9 47.6 -57.0 -46.6 14.5 19.9 20.1 66 63 A A H X S+ 0 0 9 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.908 111.8 49.2 -64.1 -43.8 10.9 19.8 19.1 67 64 A L H X S+ 0 0 0 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.947 112.6 48.1 -60.6 -48.8 9.6 19.3 22.6 68 65 A A H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.844 107.3 54.6 -63.7 -35.7 11.8 22.2 23.9 69 66 A I H X S+ 0 0 17 -4,-2.3 4,-1.7 2,-0.2 -1,-0.2 0.913 107.6 51.5 -64.5 -40.8 10.7 24.6 21.1 70 67 A C H <>S+ 0 0 1 -4,-2.0 5,-2.4 1,-0.2 3,-0.3 0.951 113.9 43.5 -57.1 -48.4 7.0 23.9 22.1 71 68 A L H ><5S+ 0 0 12 -4,-2.1 3,-1.6 1,-0.2 -2,-0.2 0.903 109.5 57.5 -63.5 -41.2 7.9 24.7 25.8 72 69 A A H 3<5S+ 0 0 16 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.794 105.1 50.3 -63.7 -33.5 10.0 27.8 24.8 73 70 A V T 3<5S- 0 0 14 -4,-1.7 -41,-0.4 -3,-0.3 -1,-0.3 0.323 130.7 -91.9 -88.3 7.3 7.0 29.4 23.0 74 71 A G T < 5 + 0 0 19 -3,-1.6 2,-0.4 1,-0.3 -3,-0.2 0.573 68.1 154.6 101.6 10.8 4.8 28.8 26.0 75 72 A V < - 0 0 3 -5,-2.4 -1,-0.3 -6,-0.2 -43,-0.1 -0.591 33.3-152.5 -66.2 125.2 3.0 25.5 25.5 76 73 A D >> - 0 0 37 -2,-0.4 4,-2.3 1,-0.1 3,-1.1 -0.913 13.8-144.4-107.9 121.9 2.3 24.5 29.1 77 74 A P T 34 S+ 0 0 21 0, 0.0 5,-0.2 0, 0.0 -1,-0.1 0.709 102.7 50.3 -58.9 -20.2 2.0 20.8 30.0 78 75 A K T 34 S+ 0 0 180 1,-0.1 3,-0.0 3,-0.1 -3,-0.0 0.718 117.4 37.6 -84.6 -25.5 -0.7 21.6 32.5 79 76 A K T <4 S+ 0 0 126 -3,-1.1 -39,-0.4 -40,-0.0 2,-0.3 0.600 125.6 28.4-101.5 -19.0 -2.8 23.7 30.1 80 77 A S S < S- 0 0 2 -4,-2.3 2,-0.7 -41,-0.1 -39,-0.2 -0.806 82.8-109.6-130.5 172.2 -2.2 21.6 26.9 81 78 A T E +c 41 0A 1 -41,-2.4 -39,-3.0 -2,-0.3 2,-0.5 -0.926 41.6 177.2-109.4 105.0 -1.5 18.0 26.1 82 79 A L E +c 42 0A 0 -2,-0.7 2,-0.3 -41,-0.2 -39,-0.2 -0.941 16.3 138.4-116.5 120.2 2.1 17.9 24.9 83 80 A F E -c 43 0A 0 -41,-2.4 -39,-2.9 -2,-0.5 2,-0.5 -0.962 53.2-100.3-160.1 164.4 3.6 14.6 24.1 84 81 A V E > -c 44 0A 1 -2,-0.3 3,-1.7 229,-0.2 4,-0.3 -0.852 32.6-134.6 -96.3 126.7 5.8 12.4 21.8 85 82 A Q G > S+ 0 0 0 -41,-2.7 3,-2.2 -2,-0.5 6,-0.3 0.884 102.3 53.8 -48.3 -52.3 3.7 10.2 19.5 86 83 A S G 3 S+ 0 0 55 -42,-0.4 -1,-0.3 1,-0.3 -41,-0.1 0.686 99.2 65.1 -63.7 -16.7 5.6 6.9 20.0 87 84 A H G < S+ 0 0 81 -3,-1.7 -1,-0.3 1,-0.1 -2,-0.2 0.553 92.4 67.6 -76.1 -12.7 5.1 7.3 23.8 88 85 A V X - 0 0 2 -3,-2.2 3,-1.8 -4,-0.3 4,-0.4 -0.909 69.1-164.1-117.0 100.9 1.3 6.9 23.4 89 86 A P T 3> S+ 0 0 73 0, 0.0 4,-1.4 0, 0.0 3,-0.2 0.685 78.4 75.0 -64.5 -18.5 0.6 3.3 22.2 90 87 A E H 3> S+ 0 0 15 1,-0.2 4,-2.7 2,-0.2 5,-0.3 0.748 83.6 68.5 -66.5 -24.4 -3.0 4.0 21.1 91 88 A H H <> S+ 0 0 0 -3,-1.8 4,-2.4 -6,-0.3 -1,-0.2 0.974 104.3 38.4 -61.8 -55.4 -1.7 5.8 17.9 92 89 A A H > S+ 0 0 60 -4,-0.4 4,-2.0 1,-0.2 -1,-0.2 0.879 115.7 55.9 -63.7 -35.9 -0.3 2.7 16.1 93 90 A Q H X S+ 0 0 72 -4,-1.4 4,-1.6 2,-0.2 -2,-0.2 0.948 111.1 40.9 -62.2 -49.9 -3.2 0.6 17.4 94 91 A L H X S+ 0 0 0 -4,-2.7 4,-2.8 1,-0.2 5,-0.2 0.908 110.3 61.0 -68.0 -34.9 -5.9 2.9 15.9 95 92 A G H X S+ 0 0 6 -4,-2.4 4,-1.7 -5,-0.3 -1,-0.2 0.897 102.9 50.0 -55.7 -42.2 -3.8 3.3 12.8 96 93 A W H X S+ 0 0 167 -4,-2.0 4,-1.0 2,-0.2 3,-0.2 0.947 111.4 48.1 -62.6 -47.5 -4.0 -0.4 12.1 97 94 A V H >< S+ 0 0 7 -4,-1.6 3,-1.2 1,-0.2 4,-0.2 0.945 110.0 52.0 -58.4 -46.5 -7.7 -0.5 12.5 98 95 A L H >< S+ 0 0 0 -4,-2.8 3,-1.9 1,-0.3 -1,-0.2 0.806 96.9 67.3 -65.8 -26.0 -8.2 2.5 10.2 99 96 A N H >< S+ 0 0 63 -4,-1.7 3,-1.5 1,-0.3 -1,-0.3 0.876 95.0 58.9 -55.6 -37.9 -6.1 0.8 7.5 100 97 A C T << S+ 0 0 82 -3,-1.2 -1,-0.3 -4,-1.0 -2,-0.2 0.567 108.1 44.7 -71.2 -8.3 -8.9 -1.7 7.2 101 98 A Y T < S+ 0 0 40 -3,-1.9 2,-0.4 -4,-0.2 -1,-0.3 -0.021 97.1 90.6-121.4 22.5 -11.3 1.2 6.3 102 99 A T S < S- 0 0 20 -3,-1.5 2,-0.3 64,-0.1 31,-0.0 -0.983 73.1-131.1-122.0 131.0 -9.0 3.0 3.9 103 100 A Q >> - 0 0 108 -2,-0.4 4,-1.4 1,-0.1 3,-0.6 -0.586 13.3-130.6 -80.0 140.8 -9.1 2.1 0.2 104 101 A M H 3> S+ 0 0 127 -2,-0.3 4,-2.6 1,-0.2 3,-0.4 0.907 110.1 57.1 -51.8 -43.5 -5.8 1.4 -1.6 105 102 A G H 3> S+ 0 0 29 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.840 99.9 57.6 -58.2 -34.6 -6.8 3.9 -4.3 106 103 A E H <4 S+ 0 0 20 -3,-0.6 -1,-0.2 1,-0.2 -2,-0.2 0.877 113.0 40.0 -65.3 -37.4 -7.2 6.6 -1.7 107 104 A L H >< S+ 0 0 10 -4,-1.4 3,-1.2 -3,-0.4 -2,-0.2 0.866 111.3 56.1 -77.9 -37.1 -3.6 6.2 -0.6 108 105 A S H 3< S+ 0 0 51 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.744 104.1 55.1 -66.8 -27.6 -2.2 5.7 -4.2 109 106 A R T 3< S+ 0 0 152 -4,-1.4 -1,-0.3 -5,-0.2 2,-0.2 0.425 77.8 119.8 -87.1 -2.6 -3.6 9.0 -5.4 110 107 A M <> - 0 0 6 -3,-1.2 4,-2.4 1,-0.2 5,-0.2 -0.481 60.0-145.2 -66.4 128.5 -1.9 11.0 -2.6 111 108 A T H > S+ 0 0 68 -2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.880 97.6 56.3 -65.2 -37.2 0.4 13.6 -4.2 112 109 A Q H > S+ 0 0 55 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.950 110.5 44.8 -63.3 -43.2 2.9 13.3 -1.4 113 110 A F H > S+ 0 0 32 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.930 109.5 55.3 -63.5 -44.8 3.2 9.5 -2.0 114 111 A K H X S+ 0 0 123 -4,-2.4 4,-1.6 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