==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-JAN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 21-DEC-10 3Q3C . COMPND 2 MOLECULE: PROBABLE 3-HYDROXYISOBUTYRATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR K.TAN,A.U.SINGER,E.EVDOKIMOVA,M.KUDRITSKA,A.SAVCHENKO,A.M.ED . 294 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13500.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 224 76.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 32 10.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 7 2.4 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 . 0 0.0 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 . 21 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 118 40.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 2.7 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 2 1 0 1 3 0 0 1 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 RESIDUES PER ALPHA HELIX . 0 1 0 3 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 PARALLEL BRIDGES PER LADDER . 2 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 . 0 0 0 0 0 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 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 K 0 0 143 0, 0.0 24,-1.3 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 58.7 -24.4 25.1 -15.0 2 3 A Q E -a 25 0A 50 22,-0.2 56,-2.4 54,-0.1 57,-1.3 -0.976 360.0-156.9-114.7 125.5 -22.6 22.9 -12.5 3 4 A I E -ab 26 59A 0 22,-3.3 24,-3.0 -2,-0.5 2,-0.5 -0.834 17.5-150.3-112.9 140.0 -18.9 23.3 -12.2 4 5 A A E -ab 27 60A 0 55,-2.3 57,-2.9 -2,-0.4 2,-0.5 -0.921 20.1-166.8 -94.5 124.8 -16.0 21.3 -11.0 5 6 A F E -ab 28 61A 0 22,-2.7 24,-2.2 -2,-0.5 2,-0.6 -0.943 5.7-175.4-119.8 116.0 -13.2 23.5 -9.6 6 7 A I E +ab 29 62A 8 55,-2.6 57,-2.1 -2,-0.5 24,-0.2 -0.906 58.4 34.6-116.8 111.4 -9.8 21.9 -9.0 7 8 A G - 0 0 2 22,-2.3 23,-0.1 -2,-0.6 -1,-0.1 0.455 52.0-172.9 110.4 103.2 -7.1 24.0 -7.4 8 9 A L + 0 0 4 4,-0.2 30,-0.1 24,-0.1 56,-0.1 -0.439 38.6 127.3-123.8 54.9 -8.0 26.6 -4.8 9 10 A G S > S- 0 0 41 54,-0.5 4,-2.4 4,-0.1 55,-0.0 0.131 81.7 -47.1 -92.0-151.1 -4.7 28.4 -4.1 10 11 A H T 4 S+ 0 0 138 1,-0.2 117,-0.1 2,-0.2 -2,-0.0 0.799 145.5 20.6 -51.5 -33.9 -3.9 32.1 -4.2 11 12 A X T > S+ 0 0 38 52,-0.1 4,-2.1 2,-0.1 5,-0.2 0.786 121.4 59.2-105.3 -40.6 -5.8 32.5 -7.5 12 13 A G H > S+ 0 0 1 51,-0.3 4,-2.8 1,-0.2 5,-0.3 0.923 101.8 53.6 -55.9 -51.7 -8.0 29.4 -7.5 13 14 A A H X S+ 0 0 27 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.946 113.0 39.9 -54.1 -55.0 -9.8 30.3 -4.3 14 15 A P H > S+ 0 0 25 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.872 115.0 52.7 -69.3 -31.4 -10.9 33.8 -5.3 15 16 A X H X S+ 0 0 0 -4,-2.1 4,-1.0 2,-0.2 -2,-0.2 0.925 112.6 45.4 -63.5 -43.5 -11.8 32.8 -8.9 16 17 A A H X S+ 0 0 0 -4,-2.8 4,-1.8 1,-0.2 3,-0.3 0.890 110.9 54.1 -68.5 -37.2 -13.9 29.9 -7.5 17 18 A T H X S+ 0 0 40 -4,-2.5 4,-2.2 -5,-0.3 -1,-0.2 0.891 106.0 51.4 -62.3 -38.6 -15.5 32.3 -5.0 18 19 A N H < S+ 0 0 29 -4,-2.0 -1,-0.2 1,-0.2 4,-0.2 0.738 105.9 55.9 -74.7 -19.7 -16.5 34.8 -7.7 19 20 A L H ><>S+ 0 0 0 -4,-1.0 5,-1.7 -3,-0.3 3,-0.7 0.896 108.5 47.3 -74.7 -41.3 -18.1 32.0 -9.6 20 21 A L H ><5S+ 0 0 25 -4,-1.8 3,-1.5 1,-0.2 -2,-0.2 0.901 108.8 53.7 -61.5 -43.2 -20.3 31.1 -6.6 21 22 A K T 3<5S+ 0 0 173 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.593 105.1 57.4 -73.0 -6.9 -21.2 34.8 -6.1 22 23 A A T < 5S- 0 0 52 -3,-0.7 -1,-0.3 -4,-0.2 -2,-0.2 0.515 126.8 -97.3 -95.7 -11.3 -22.3 34.7 -9.8 23 24 A G T < 5S+ 0 0 36 -3,-1.5 2,-0.3 -4,-0.4 -3,-0.2 0.687 75.8 135.7 104.8 22.4 -24.8 31.9 -9.1 24 25 A Y < - 0 0 40 -5,-1.7 2,-0.5 -22,-0.0 -1,-0.3 -0.733 51.7-127.5 -99.1 150.1 -22.9 28.7 -10.1 25 26 A L E -a 2 0A 100 -24,-1.3 -22,-3.3 -2,-0.3 2,-0.4 -0.831 32.7-160.8 -92.5 132.2 -22.9 25.5 -8.2 26 27 A L E -a 3 0A 2 -2,-0.5 19,-1.8 17,-0.3 2,-0.6 -0.914 25.5-160.9-120.9 143.2 -19.4 24.2 -7.6 27 28 A N E -ac 4 45A 25 -24,-3.0 -22,-2.7 -2,-0.4 2,-0.3 -0.958 31.4-166.1-109.6 109.0 -17.7 21.0 -6.6 28 29 A V E +ac 5 46A 0 17,-2.1 19,-3.1 -2,-0.6 2,-0.3 -0.692 13.8 179.7-102.0 149.2 -14.3 22.0 -5.3 29 30 A F E +a 6 0A 42 -24,-2.2 -22,-2.3 -2,-0.3 2,-0.3 -0.996 7.6 158.7-143.9 146.6 -11.1 20.0 -4.7 30 31 A D - 0 0 28 -2,-0.3 6,-0.2 17,-0.2 5,-0.1 -0.942 46.9-121.4-164.7 139.8 -7.6 20.8 -3.4 31 32 A L S S+ 0 0 162 -2,-0.3 2,-0.6 1,-0.1 -1,-0.0 0.685 101.4 71.5 -55.5 -16.9 -4.8 18.9 -1.8 32 33 A V S >> S- 0 0 77 1,-0.1 4,-1.4 2,-0.0 3,-1.2 -0.906 71.2-155.8-113.3 114.8 -5.1 21.3 1.1 33 34 A Q H 3> S+ 0 0 121 -2,-0.6 4,-2.9 1,-0.3 5,-0.2 0.845 91.2 59.0 -59.7 -44.1 -8.2 20.9 3.4 34 35 A S H 3> S+ 0 0 89 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.777 105.4 53.1 -57.4 -27.3 -8.3 24.5 4.7 35 36 A A H <> S+ 0 0 21 -3,-1.2 4,-1.4 2,-0.2 -1,-0.2 0.896 109.3 46.0 -75.7 -39.3 -8.6 25.6 1.0 36 37 A V H X S+ 0 0 4 -4,-1.4 4,-2.0 -6,-0.2 -2,-0.2 0.945 112.0 54.3 -64.3 -39.1 -11.6 23.4 0.4 37 38 A D H X S+ 0 0 82 -4,-2.9 4,-2.3 1,-0.2 5,-0.2 0.869 100.8 58.6 -63.7 -39.3 -13.0 24.6 3.7 38 39 A G H X S+ 0 0 43 -4,-1.7 4,-1.1 1,-0.2 -1,-0.2 0.946 111.9 40.4 -50.5 -50.8 -12.7 28.2 2.6 39 40 A L H <>S+ 0 0 2 -4,-1.4 5,-1.2 1,-0.2 -2,-0.2 0.767 110.1 58.3 -76.4 -25.6 -14.9 27.6 -0.4 40 41 A V H ><5S+ 0 0 55 -4,-2.0 3,-1.4 3,-0.2 -1,-0.2 0.884 105.0 50.7 -67.8 -39.6 -17.3 25.3 1.4 41 42 A A H 3<5S+ 0 0 95 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.839 106.4 55.5 -68.1 -30.2 -18.1 28.1 3.9 42 43 A A T 3<5S- 0 0 56 -4,-1.1 -1,-0.3 -5,-0.2 -2,-0.2 0.432 136.4 -84.4 -82.9 2.3 -18.8 30.4 1.0 43 44 A G T < 5S+ 0 0 56 -3,-1.4 -17,-0.3 1,-0.3 2,-0.3 0.804 85.8 123.9 104.7 35.4 -21.3 27.9 -0.3 44 45 A A < - 0 0 10 -5,-1.2 2,-0.4 -8,-0.2 -1,-0.3 -0.853 55.7-121.4-116.3 157.4 -19.6 25.1 -2.3 45 46 A S E -c 27 0A 64 -19,-1.8 -17,-2.1 -2,-0.3 2,-0.3 -0.826 26.7-125.8 -95.4 137.7 -19.7 21.4 -1.8 46 47 A A E -c 28 0A 50 -2,-0.4 2,-0.4 -19,-0.2 -17,-0.2 -0.605 19.3-142.6 -77.5 140.2 -16.3 19.7 -1.3 47 48 A A - 0 0 7 -19,-3.1 -17,-0.2 -2,-0.3 3,-0.1 -0.859 12.3-133.5-101.8 143.0 -15.6 16.8 -3.7 48 49 A R S S- 0 0 208 -2,-0.4 2,-0.3 1,-0.1 -1,-0.1 0.793 86.1 -1.9 -61.7 -25.9 -13.8 13.8 -2.3 49 50 A S S > S- 0 0 25 1,-0.2 4,-3.0 -21,-0.1 5,-0.2 -0.969 73.1-101.8-156.6 163.5 -11.5 13.9 -5.4 50 51 A A H > S+ 0 0 10 -2,-0.3 4,-2.6 2,-0.2 5,-0.2 0.989 126.9 49.3 -52.8 -57.1 -10.7 15.6 -8.6 51 52 A R H > S+ 0 0 107 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.913 111.7 47.5 -45.3 -54.9 -12.5 12.7 -10.2 52 53 A D H 4 S+ 0 0 50 2,-0.2 3,-0.3 1,-0.2 -1,-0.2 0.964 109.9 52.5 -52.4 -56.9 -15.5 13.0 -7.9 53 54 A A H < S+ 0 0 0 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.903 111.7 47.2 -44.7 -54.5 -15.8 16.7 -8.5 54 55 A V H >< S+ 0 0 10 -4,-2.6 3,-2.8 -5,-0.2 2,-0.5 0.837 88.4 93.6 -57.8 -41.2 -15.8 16.2 -12.2 55 56 A Q T 3< S+ 0 0 98 -4,-2.3 30,-0.1 -3,-0.3 29,-0.1 -0.447 99.8 17.7 -62.5 111.1 -18.4 13.4 -12.1 56 57 A G T 3 S+ 0 0 69 -2,-0.5 -1,-0.3 1,-0.3 2,-0.2 0.262 99.1 133.4 109.8 -8.2 -21.6 15.3 -12.7 57 58 A A < - 0 0 6 -3,-2.8 -1,-0.3 1,-0.1 -54,-0.2 -0.529 46.7-163.9 -92.3 141.4 -20.1 18.5 -14.1 58 59 A D S S+ 0 0 80 -56,-2.4 31,-2.2 1,-0.3 2,-0.4 0.903 88.8 18.8 -72.5 -49.7 -21.0 20.7 -17.1 59 60 A V E -bd 3 89A 10 -57,-1.3 -55,-2.3 29,-0.2 2,-0.5 -0.980 66.8-154.1-128.5 140.2 -17.6 22.5 -17.0 60 61 A V E -bd 4 90A 8 29,-2.3 31,-3.1 -2,-0.4 2,-0.4 -0.960 14.7-173.2-113.0 120.7 -14.3 21.5 -15.4 61 62 A I E -bd 5 91A 0 -57,-2.9 -55,-2.6 -2,-0.5 2,-0.4 -0.958 1.6-168.8-116.4 133.7 -11.9 24.4 -14.4 62 63 A S E +bd 6 92A 1 29,-1.9 31,-1.6 -2,-0.4 32,-0.5 -0.966 13.8 178.6-123.8 136.9 -8.3 23.9 -13.1 63 64 A X + 0 0 28 -57,-2.1 -54,-0.5 -2,-0.4 -51,-0.3 -0.728 26.6 154.3-132.8 82.3 -6.0 26.5 -11.6 64 65 A L - 0 0 31 -2,-0.3 31,-0.5 -56,-0.1 -2,-0.0 -0.664 49.5-109.9-113.2 167.4 -2.7 24.7 -10.6 65 66 A P S S- 0 0 78 0, 0.0 2,-0.2 0, 0.0 30,-0.2 0.863 78.4 -9.5 -70.7 -40.8 0.8 25.8 -10.1 66 67 A A S > S- 0 0 20 1,-0.1 4,-1.8 28,-0.1 5,-0.2 -0.835 70.5 -82.1-150.6-177.2 2.8 24.3 -13.0 67 68 A S H > S+ 0 0 18 -2,-0.2 4,-2.7 2,-0.2 5,-0.4 0.945 117.2 53.8 -55.9 -58.4 3.3 22.0 -16.1 68 69 A Q H > S+ 0 0 158 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.920 111.3 43.7 -38.5 -63.8 4.1 18.9 -14.0 69 70 A H H > S+ 0 0 90 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.860 114.8 48.8 -60.2 -39.1 1.0 19.0 -11.8 70 71 A V H X S+ 0 0 0 -4,-1.8 4,-1.5 2,-0.2 -1,-0.2 0.932 114.7 42.1 -72.5 -48.0 -1.4 19.8 -14.7 71 72 A E H X S+ 0 0 50 -4,-2.7 4,-1.9 1,-0.2 -1,-0.2 0.899 113.9 56.4 -60.8 -41.4 -0.2 17.1 -17.0 72 73 A G H < S+ 0 0 48 -4,-2.9 3,-0.3 -5,-0.4 -2,-0.2 0.949 109.4 43.8 -53.4 -50.6 -0.1 14.8 -14.0 73 74 A L H < S+ 0 0 44 -4,-2.5 7,-1.1 1,-0.2 8,-0.4 0.736 124.0 34.1 -74.9 -24.1 -3.7 15.4 -13.2 74 75 A Y H < S+ 0 0 17 -4,-1.5 2,-0.6 6,-0.2 -1,-0.2 0.544 106.6 77.4-101.7 -10.7 -5.0 15.1 -16.7 75 76 A L < 0 0 36 -4,-1.9 -1,-0.2 -3,-0.3 5,-0.1 -0.764 360.0 360.0-125.0 90.2 -2.7 12.5 -18.1 76 77 A D 0 0 118 -2,-0.6 -1,-0.2 3,-0.3 4,-0.1 0.797 360.0 360.0 -15.1 360.0 -2.9 8.8 -17.4 77 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 78 79 A D 0 0 97 0, 0.0 5,-0.3 0, 0.0 -2,-0.1 0.000 360.0 360.0 360.0 -51.6 -5.6 6.7 -14.7 79 80 A G >> - 0 0 12 1,-0.1 3,-2.5 3,-0.1 4,-0.6 0.020 360.0-104.2 -38.7 142.9 -5.2 10.4 -14.9 80 81 A L H 3> S+ 0 0 18 -7,-1.1 4,-0.6 1,-0.3 -6,-0.2 0.753 113.3 75.7 -48.5 -31.2 -8.4 12.3 -14.3 81 82 A L H >4 S+ 0 0 14 -8,-0.4 3,-0.6 1,-0.2 -1,-0.3 0.819 93.3 52.9 -57.4 -27.7 -8.8 13.1 -18.0 82 83 A A H <4 S+ 0 0 34 -3,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.983 110.0 46.7 -66.5 -54.2 -9.9 9.5 -18.7 83 84 A H H 3< S+ 0 0 85 -4,-0.6 -1,-0.2 -5,-0.3 -2,-0.2 0.466 95.0 106.1 -60.9 -4.6 -12.6 9.6 -16.0 84 85 A I << - 0 0 21 -4,-0.6 -2,-0.1 -3,-0.6 -27,-0.1 0.884 65.4 -82.0 -63.4-103.0 -13.8 13.0 -17.3 85 86 A A - 0 0 29 -4,-0.3 28,-0.1 1,-0.2 -1,-0.1 -0.858 15.8-105.0-162.1 179.2 -17.0 13.6 -19.2 86 87 A P S S- 0 0 107 0, 0.0 -1,-0.2 0, 0.0 -28,-0.0 0.953 102.7 -5.7 -88.0 -84.9 -19.3 13.7 -22.3 87 88 A G S S+ 0 0 53 26,-0.1 2,-0.2 2,-0.1 25,-0.1 -0.171 95.6 144.3-103.5 36.7 -20.1 17.2 -23.7 88 89 A T - 0 0 6 1,-0.1 26,-0.7 -29,-0.0 2,-0.5 -0.544 49.5-126.5 -85.3 142.7 -18.4 19.0 -20.8 89 90 A L E -de 59 114A 6 -31,-2.2 -29,-2.3 -2,-0.2 2,-0.5 -0.755 21.9-156.7 -85.9 120.4 -16.4 22.2 -21.2 90 91 A V E -de 60 115A 9 24,-2.5 26,-2.4 -2,-0.5 2,-0.6 -0.887 7.6-170.3-107.0 127.1 -12.8 22.1 -19.9 91 92 A L E -de 61 116A 0 -31,-3.1 -29,-1.9 -2,-0.5 2,-1.0 -0.914 3.5-168.3-117.7 103.0 -11.1 25.3 -18.9 92 93 A E E +de 62 117A 1 24,-2.9 26,-2.4 -2,-0.6 -29,-0.1 -0.779 16.0 165.5 -97.9 99.3 -7.4 25.0 -18.2 93 94 A C + 0 0 0 -31,-1.6 27,-0.8 -2,-1.0 -30,-0.2 0.359 35.9 110.3 -97.5 -0.9 -6.4 28.3 -16.6 94 95 A S S S- 0 0 0 -32,-0.5 2,-0.7 25,-0.2 24,-0.1 -0.333 75.2-114.3 -65.3 160.1 -3.0 27.4 -15.1 95 96 A T + 0 0 13 -31,-0.5 2,-0.3 -30,-0.2 -28,-0.1 -0.911 56.0 149.3 -97.4 112.0 0.0 28.9 -16.7 96 97 A I - 0 0 1 -2,-0.7 75,-0.1 -30,-0.1 5,-0.1 -0.868 52.6 -68.8-139.1 168.5 2.0 26.1 -18.3 97 98 A A > - 0 0 2 -2,-0.3 4,-1.8 1,-0.1 5,-0.2 -0.391 40.7-127.1 -63.3 132.3 4.3 25.5 -21.3 98 99 A P H > S+ 0 0 6 0, 0.0 4,-3.4 0, 0.0 3,-0.5 0.895 111.6 54.3 -42.9 -54.7 2.5 25.7 -24.7 99 100 A T H > S+ 0 0 87 1,-0.3 4,-2.3 2,-0.2 5,-0.2 0.959 108.7 49.5 -44.0 -57.2 3.9 22.3 -25.7 100 101 A S H > S+ 0 0 5 1,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.813 113.8 45.9 -55.0 -32.6 2.3 21.0 -22.5 101 102 A A H X S+ 0 0 1 -4,-1.8 4,-3.0 -3,-0.5 -1,-0.2 0.872 108.7 53.4 -81.3 -37.9 -1.0 22.7 -23.3 102 103 A R H X S+ 0 0 123 -4,-3.4 4,-2.0 -5,-0.2 -2,-0.2 0.862 108.5 52.9 -62.9 -33.2 -1.1 21.6 -27.0 103 104 A K H X S+ 0 0 107 -4,-2.3 4,-1.5 -5,-0.3 -2,-0.2 0.975 111.3 44.1 -64.6 -53.4 -0.6 18.0 -25.7 104 105 A I H X S+ 0 0 2 -4,-1.6 4,-1.9 1,-0.2 3,-0.5 0.930 110.9 55.2 -59.4 -47.4 -3.6 18.2 -23.3 105 106 A H H X S+ 0 0 2 -4,-3.0 4,-2.7 1,-0.2 3,-0.3 0.922 105.3 52.7 -46.7 -51.8 -5.8 19.9 -25.9 106 107 A A H X S+ 0 0 53 -4,-2.0 4,-2.3 1,-0.3 -1,-0.2 0.833 107.9 50.6 -60.1 -33.6 -5.2 17.1 -28.4 107 108 A A H < S+ 0 0 29 -4,-1.5 -1,-0.3 -3,-0.5 -2,-0.2 0.797 107.7 54.1 -73.0 -29.3 -6.3 14.5 -25.8 108 109 A A H ><>S+ 0 0 6 -4,-1.9 3,-1.3 -3,-0.3 5,-1.0 0.940 109.3 48.1 -63.4 -48.9 -9.4 16.7 -25.2 109 110 A R H ><5S+ 0 0 122 -4,-2.7 3,-2.6 1,-0.3 2,-0.6 0.938 102.0 63.1 -52.1 -51.2 -10.0 16.4 -29.0 110 111 A E T 3<5S+ 0 0 156 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.1 0.166 112.6 37.6 -68.2 23.3 -9.4 12.7 -28.8 111 112 A R T < 5S- 0 0 128 -3,-1.3 -1,-0.3 -2,-0.6 -2,-0.2 0.141 111.3-110.7-158.4 18.6 -12.5 12.5 -26.6 112 113 A G T < 5S+ 0 0 65 -3,-2.6 -3,-0.2 1,-0.2 2,-0.1 0.254 70.7 141.8 69.3 -16.4 -14.9 15.1 -28.0 113 114 A L < - 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0 0 29 -4,-0.6 3,-2.0 -6,-0.2 6,-0.4 -0.938 69.9-162.8-118.7 108.2 3.6 54.6 -5.0 226 227 A E T 3 S+ 0 0 139 -2,-0.5 -1,-0.1 -3,-0.4 -2,-0.1 0.730 90.9 58.5 -58.2 -24.5 2.5 54.1 -1.4 227 228 A N T 3 S+ 0 0 127 -3,-0.1 -1,-0.3 -4,-0.1 -3,-0.0 0.558 91.1 94.3 -81.3 -11.3 0.0 51.5 -2.6 228 229 A A S X> S- 0 0 4 -3,-2.0 3,-1.5 -7,-0.1 4,-0.6 -0.420 87.2-111.0 -90.9 158.0 2.7 49.3 -4.2 229 230 A P G >4>S+ 0 0 4 0, 0.0 5,-3.5 0, 0.0 3,-1.1 0.819 116.2 62.5 -52.1 -34.9 4.6 46.3 -2.9 230 231 A A G >45S+ 0 0 3 -11,-0.4 3,-0.9 1,-0.3 -4,-0.1 0.808 97.4 55.7 -63.4 -32.4 7.8 48.4 -2.8 231 232 A S G <45S+ 0 0 28 -3,-1.5 -1,-0.3 -6,-0.4 -5,-0.1 0.630 111.3 45.2 -80.1 -11.8 6.3 50.8 -0.3 232 233 A R G X<5S- 0 0 108 -3,-1.1 3,-1.5 -4,-0.6 -1,-0.3 -0.351 127.5 -91.0-123.1 49.2 5.7 47.9 2.0 233 234 A D T < 5S- 0 0 96 -3,-0.9 -3,-0.2 1,-0.3 -2,-0.1 0.761 75.6 -68.2 49.4 32.9 9.0 46.1 1.7 234 235 A Y T 3 -I 283 0B 30 -2,-0.6 4,-1.9 44,-0.2 3,-0.3 -0.118 4.9-135.7 -58.0 140.7 6.1 36.3 -6.1 240 241 A A H > S+ 0 0 0 42,-3.0 4,-2.2 39,-0.5 40,-0.2 0.890 107.9 58.3 -56.9 -42.1 9.6 36.6 -7.6 241 242 A Q H > S+ 0 0 97 39,-2.5 4,-1.5 41,-0.3 -1,-0.2 0.864 105.3 48.9 -56.5 -40.6 9.7 32.8 -7.6 242 243 A L H > S+ 0 0 63 38,-0.3 4,-2.4 -3,-0.3 -1,-0.2 0.889 107.7 53.7 -70.4 -38.7 6.6 32.6 -9.9 243 244 A X H X S+ 0 0 0 -4,-1.9 4,-2.5 1,-0.2 5,-0.2 0.928 106.7 52.7 -61.2 -41.0 8.0 35.2 -12.2 244 245 A A H X S+ 0 0 9 -4,-2.2 4,-1.6 2,-0.2 -1,-0.2 0.891 107.4 52.6 -59.4 -39.9 11.1 33.0 -12.6 245 246 A K H X S+ 0 0 58 -4,-1.5 4,-2.1 2,-0.2 3,-0.3 0.961 108.9 48.5 -60.1 -53.4 8.9 30.1 -13.5 246 247 A D H X S+ 0 0 6 -4,-2.4 4,-1.7 1,-0.3 -2,-0.2 0.895 109.8 52.0 -52.7 -46.0 7.2 32.1 -16.2 247 248 A L H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -1,-0.3 0.847 107.0 55.4 -58.9 -33.2 10.5 33.2 -17.6 248 249 A G H X S+ 0 0 17 -4,-1.6 4,-1.4 -3,-0.3 -2,-0.2 0.920 106.1 49.2 -67.5 -43.2 11.5 29.5 -17.6 249 250 A L H X S+ 0 0 8 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.802 107.9 55.8 -63.2 -30.7 8.4 28.7 -19.7 250 251 A A H X S+ 0 0 5 -4,-1.7 4,-2.4 1,-0.2 -2,-0.2 0.940 104.3 51.7 -71.0 -46.8 9.4 31.5 -22.1 251 252 A Q H X S+ 0 0 48 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.872 107.5 55.5 -49.4 -38.1 12.8 30.0 -22.6 252 253 A E H X S+ 0 0 105 -4,-1.4 4,-1.5 1,-0.2 -2,-0.2 0.938 108.7 45.2 -67.0 -45.3 11.0 26.7 -23.4 253 254 A A H X S+ 0 0 32 -4,-1.9 4,-1.8 1,-0.2 -1,-0.2 0.884 111.2 54.0 -63.6 -39.1 9.0 28.3 -26.1 254 255 A A H <>S+ 0 0 9 -4,-2.4 5,-2.9 1,-0.2 4,-0.3 0.866 105.9 52.0 -66.1 -36.1 12.0 30.2 -27.6 255 256 A Q H <5S+ 0 0 158 -4,-1.9 3,-0.5 3,-0.2 -1,-0.2 0.870 107.9 51.7 -72.2 -33.4 14.0 27.0 -27.9 256 257 A A H <5S+ 0 0 75 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.900 119.2 35.9 -66.4 -40.1 11.2 25.3 -29.8 257 258 A S T <5S- 0 0 72 -4,-1.8 -1,-0.2 -5,-0.1 -2,-0.2 0.309 108.5-122.0 -96.3 6.4 11.0 28.2 -32.2 258 259 A A T 5 + 0 0 95 -3,-0.5 -3,-0.2 -4,-0.3 2,-0.2 0.842 56.1 165.8 54.2 34.1 14.7 28.9 -32.2 259 260 A S < - 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