==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 06-JAN-12 3VDQ . COMPND 2 MOLECULE: D-3-HYDROXYBUTYRATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ALCALIGENES FAECALIS; . AUTHOR M.M.HOQUE,S.SHIMIZU,M.T.HOSSAIN,T.YAMAMOTO,K.SUZUKI,A.TAKENA . 1040 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35775.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 808 77.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 121 11.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 63 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 106 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 434 41.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 31 3.0 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 7 9 3 1 8 0 4 0 0 4 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 9 11 0 4 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 . 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 4 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 0 185 0, 0.0 27,-0.2 0, 0.0 26,-0.1 0.000 360.0 360.0 360.0 -24.5 -27.8 45.5 10.4 2 2 A L > + 0 0 4 25,-2.7 3,-2.6 22,-0.1 28,-0.2 0.115 360.0 152.5-114.2 19.5 -26.3 44.4 13.6 3 3 A K T 3 S+ 0 0 178 24,-0.4 26,-0.2 1,-0.3 3,-0.1 -0.257 72.6 16.7 -52.9 130.5 -29.5 43.4 15.5 4 4 A G T 3 S+ 0 0 59 24,-1.1 -1,-0.3 1,-0.3 25,-0.1 0.299 97.2 127.8 88.6 -10.6 -28.7 40.7 18.0 5 5 A K < - 0 0 52 -3,-2.6 25,-2.5 23,-0.2 2,-0.5 -0.434 51.5-141.8 -79.0 155.5 -24.9 41.5 18.0 6 6 A K E -a 30 0A 47 23,-0.2 79,-2.7 -2,-0.1 80,-2.1 -0.957 22.6-174.2-122.8 114.4 -23.0 42.2 21.2 7 7 A A E -ab 31 86A 0 23,-3.1 25,-1.4 -2,-0.5 2,-0.4 -0.735 15.3-163.4-112.3 157.4 -20.3 44.8 21.1 8 8 A V E -ab 32 87A 0 78,-2.0 80,-3.0 -2,-0.3 2,-0.5 -0.997 5.6-171.3-136.4 128.9 -17.6 46.2 23.4 9 9 A V E > -ab 33 88A 0 23,-2.4 25,-0.6 -2,-0.4 3,-0.6 -0.951 12.1-149.0-127.2 114.8 -15.7 49.5 23.0 10 10 A T T 3 S+ 0 0 9 78,-2.2 80,-0.1 -2,-0.5 25,-0.1 -0.448 83.5 18.5 -77.0 151.9 -12.8 50.4 25.2 11 11 A G T 3 S+ 0 0 20 79,-0.2 6,-0.6 80,-0.1 7,-0.3 0.923 86.0 138.3 53.9 47.2 -12.2 54.1 26.0 12 12 A S < + 0 0 0 22,-2.7 23,-0.2 -3,-0.6 9,-0.1 0.208 33.8 91.9-110.4 16.3 -15.8 54.9 25.0 13 13 A T S S- 0 0 23 21,-0.8 2,-0.3 1,-0.1 -1,-0.2 0.621 103.6 -1.2 -83.1 -10.9 -16.9 57.3 27.7 14 14 A S S >> S+ 0 0 73 -3,-0.3 4,-0.9 23,-0.0 3,-0.6 -0.966 108.9 17.8-163.2 173.3 -15.8 60.2 25.4 15 15 A G H 3> S- 0 0 29 -2,-0.3 4,-1.5 1,-0.2 3,-0.1 -0.228 118.4 -13.2 61.1-140.7 -14.2 61.1 22.1 16 16 A I H 3> S+ 0 0 27 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.886 132.6 59.9 -63.3 -42.6 -14.0 58.5 19.3 17 17 A G H <> S+ 0 0 0 -3,-0.6 4,-1.7 -6,-0.6 -5,-0.3 0.890 104.9 48.8 -55.2 -43.1 -14.9 55.6 21.5 18 18 A L H X S+ 0 0 30 -4,-0.9 4,-2.1 -7,-0.3 -1,-0.2 0.930 109.3 52.1 -63.5 -45.4 -18.3 57.1 22.4 19 19 A A H X S+ 0 0 17 -4,-1.5 4,-2.0 1,-0.2 -1,-0.2 0.779 110.0 49.8 -63.4 -27.7 -19.2 57.8 18.8 20 20 A M H X S+ 0 0 0 -4,-1.7 4,-1.8 2,-0.2 -1,-0.2 0.820 108.5 50.6 -81.5 -31.9 -18.4 54.2 17.8 21 21 A A H X S+ 0 0 0 -4,-1.7 4,-2.3 -5,-0.2 -2,-0.2 0.859 111.2 52.3 -70.6 -33.0 -20.5 52.7 20.6 22 22 A T H X S+ 0 0 31 -4,-2.1 4,-3.1 2,-0.2 5,-0.2 0.964 109.2 46.3 -66.2 -52.4 -23.3 55.0 19.3 23 23 A E H X S+ 0 0 29 -4,-2.0 4,-0.9 1,-0.2 -1,-0.2 0.850 114.3 48.9 -59.8 -35.8 -23.0 53.9 15.7 24 24 A L H <>S+ 0 0 0 -4,-1.8 5,-2.2 2,-0.2 3,-0.3 0.920 113.3 45.6 -69.7 -44.9 -23.0 50.3 16.7 25 25 A A H ><5S+ 0 0 0 -4,-2.3 3,-1.9 1,-0.2 -2,-0.2 0.914 110.0 55.5 -63.1 -42.7 -26.0 50.7 19.1 26 26 A K H 3<5S+ 0 0 122 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.777 104.0 55.9 -60.2 -26.7 -27.7 52.6 16.3 27 27 A A T 3<5S- 0 0 19 -4,-0.9 -25,-2.7 -3,-0.3 -24,-0.4 0.525 131.3 -93.0 -84.7 -5.9 -27.1 49.6 14.1 28 28 A G T < 5S+ 0 0 18 -3,-1.9 -24,-1.1 1,-0.3 2,-0.3 0.452 80.2 136.1 110.5 3.5 -28.9 47.3 16.6 29 29 A A < - 0 0 0 -5,-2.2 -1,-0.3 -26,-0.2 -23,-0.2 -0.647 53.1-128.8 -91.1 138.7 -26.0 46.1 18.7 30 30 A D E -a 6 0A 24 -25,-2.5 -23,-3.1 -2,-0.3 2,-0.3 -0.540 38.6-154.6 -73.6 149.7 -26.1 45.8 22.5 31 31 A V E -ac 7 57A 0 25,-2.0 27,-1.9 -25,-0.2 2,-0.5 -0.962 26.1-150.8-138.5 152.4 -23.0 47.5 23.8 32 32 A V E -ac 8 58A 0 -25,-1.4 -23,-2.4 -2,-0.3 2,-0.2 -0.982 23.9-161.5-116.9 118.3 -20.5 47.6 26.7 33 33 A I E -ac 9 59A 0 25,-3.6 27,-2.2 -2,-0.5 2,-0.3 -0.648 10.7-178.0 -98.8 156.7 -19.0 51.1 27.2 34 34 A N + 0 0 2 -25,-0.6 -22,-2.7 -2,-0.2 -21,-0.8 -0.997 22.7 75.6-155.5 153.2 -15.8 51.7 29.2 35 35 A G - 0 0 6 25,-0.4 2,-0.2 -2,-0.3 27,-0.1 -0.910 62.7 -61.3 142.3-169.7 -13.5 54.5 30.4 36 36 A F + 0 0 125 -2,-0.3 2,-0.2 25,-0.1 -23,-0.1 -0.552 62.6 89.7-110.0 174.7 -13.1 57.3 33.0 37 37 A G S S- 0 0 56 -2,-0.2 -2,-0.1 4,-0.0 -23,-0.0 -0.744 77.8 -23.3 131.6-178.8 -15.0 60.5 33.8 38 38 A Q >> - 0 0 136 -2,-0.2 4,-2.4 1,-0.1 3,-0.8 -0.535 55.1-135.5 -69.8 120.2 -17.8 61.9 35.9 39 39 A P H 3> S+ 0 0 104 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.803 103.1 53.4 -42.9 -44.6 -20.3 59.0 36.9 40 40 A E H 3> S+ 0 0 162 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.913 110.9 46.6 -62.4 -42.7 -23.4 61.1 36.1 41 41 A D H <> S+ 0 0 65 -3,-0.8 4,-2.0 2,-0.2 -1,-0.2 0.943 113.0 49.7 -62.2 -48.4 -22.1 61.9 32.6 42 42 A I H X S+ 0 0 10 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.893 112.4 48.0 -57.0 -42.8 -21.2 58.2 32.1 43 43 A E H X S+ 0 0 90 -4,-2.7 4,-3.2 2,-0.2 -1,-0.2 0.901 108.9 51.9 -65.6 -45.6 -24.6 57.1 33.2 44 44 A R H X S+ 0 0 132 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.872 111.6 49.2 -59.8 -36.0 -26.5 59.6 31.0 45 45 A E H X S+ 0 0 49 -4,-2.0 4,-1.2 2,-0.2 -2,-0.2 0.898 113.5 44.0 -71.1 -41.5 -24.4 58.3 28.1 46 46 A R H X S+ 0 0 47 -4,-2.1 4,-1.2 1,-0.2 -2,-0.2 0.886 115.4 51.0 -69.2 -37.1 -25.2 54.6 28.9 47 47 A S H X S+ 0 0 51 -4,-3.2 4,-1.7 1,-0.2 -2,-0.2 0.900 106.7 51.9 -67.1 -43.2 -28.8 55.6 29.5 48 48 A T H X S+ 0 0 35 -4,-2.4 4,-2.6 1,-0.2 5,-0.4 0.786 102.0 61.5 -66.4 -27.9 -29.2 57.4 26.2 49 49 A L H X S+ 0 0 3 -4,-1.2 4,-1.7 1,-0.2 6,-0.5 0.936 108.0 43.1 -64.2 -44.0 -27.8 54.5 24.2 50 50 A E H X S+ 0 0 62 -4,-1.2 4,-0.9 -3,-0.2 -2,-0.2 0.854 119.3 42.4 -69.5 -38.0 -30.7 52.3 25.4 51 51 A S H < S+ 0 0 91 -4,-1.7 -2,-0.2 2,-0.2 -1,-0.2 0.882 116.4 45.5 -78.3 -40.9 -33.4 54.9 25.0 52 52 A K H < S+ 0 0 145 -4,-2.6 -2,-0.2 -5,-0.2 -3,-0.2 0.892 131.0 19.7 -69.7 -41.8 -32.3 56.3 21.6 53 53 A F H < S- 0 0 53 -4,-1.7 -2,-0.2 -5,-0.4 -1,-0.2 0.356 96.5-123.1-113.7 4.4 -31.7 52.9 19.9 54 54 A G < + 0 0 67 -4,-0.9 2,-0.3 1,-0.2 -4,-0.2 0.900 68.9 124.5 54.9 44.3 -33.6 50.5 22.0 55 55 A V - 0 0 13 -6,-0.5 2,-0.5 -5,-0.2 -1,-0.2 -0.811 67.6 -99.6-126.0 168.0 -30.6 48.3 22.8 56 56 A K - 0 0 123 -2,-0.3 -25,-2.0 -3,-0.1 2,-0.3 -0.797 41.7-175.0 -92.6 128.5 -29.1 47.1 26.0 57 57 A A E -c 31 0A 1 -2,-0.5 2,-0.3 -27,-0.2 -25,-0.2 -0.933 5.3-176.3-124.6 147.9 -26.1 49.1 27.2 58 58 A Y E -c 32 0A 72 -27,-1.9 -25,-3.6 -2,-0.3 2,-0.4 -0.977 15.3-142.8-141.3 153.9 -23.7 48.6 30.1 59 59 A Y E -c 33 0A 63 -2,-0.3 2,-0.4 -27,-0.2 -25,-0.2 -0.977 14.6-178.6-121.9 131.1 -20.7 50.4 31.6 60 60 A L - 0 0 42 -27,-2.2 -25,-0.4 -2,-0.4 2,-0.4 -0.961 17.1-146.7-131.2 113.4 -17.7 48.7 33.1 61 61 A N + 0 0 95 -2,-0.4 2,-0.3 -27,-0.2 -25,-0.1 -0.642 35.0 147.2 -81.0 130.8 -14.9 50.8 34.6 62 62 A A - 0 0 17 -2,-0.4 2,-1.1 -27,-0.1 -2,-0.1 -0.932 49.2-126.3-164.3 138.1 -11.4 49.3 34.2 63 63 A D > - 0 0 79 -2,-0.3 3,-1.9 1,-0.2 7,-0.2 -0.778 21.9-167.8 -90.3 98.4 -7.9 50.6 33.7 64 64 A L T 3 S+ 0 0 7 -2,-1.1 -1,-0.2 1,-0.3 6,-0.1 0.517 76.3 84.1 -65.9 -4.3 -6.9 48.7 30.6 65 65 A S T 3 S+ 0 0 49 1,-0.1 2,-0.6 4,-0.1 -1,-0.3 0.595 82.6 76.5 -73.1 -7.0 -3.3 49.8 31.2 66 66 A D S <> S- 0 0 82 -3,-1.9 4,-2.3 1,-0.2 5,-0.2 -0.920 76.0-149.7-110.5 117.5 -3.3 46.8 33.5 67 67 A A H > S+ 0 0 32 -2,-0.6 4,-2.3 1,-0.2 3,-0.3 0.919 96.8 40.9 -45.5 -63.6 -3.1 43.4 31.8 68 68 A Q H > S+ 0 0 113 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.875 114.1 53.7 -58.6 -39.0 -5.0 41.3 34.3 69 69 A A H > S+ 0 0 26 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.857 108.2 51.2 -64.5 -34.1 -7.6 44.1 34.7 70 70 A T H X S+ 0 0 3 -4,-2.3 4,-2.0 -3,-0.3 5,-0.3 0.942 110.0 48.0 -67.7 -46.5 -8.1 44.1 30.9 71 71 A R H X S+ 0 0 53 -4,-2.3 4,-1.2 1,-0.2 -2,-0.2 0.841 112.3 49.0 -63.5 -34.1 -8.6 40.3 30.9 72 72 A D H X S+ 0 0 68 -4,-2.2 4,-2.5 -5,-0.2 5,-0.3 0.896 107.5 60.7 -69.8 -38.2 -11.1 40.6 33.7 73 73 A F H X S+ 0 0 7 -4,-2.1 4,-2.7 1,-0.2 -2,-0.2 0.947 106.3 39.1 -53.7 -61.9 -12.8 43.4 31.8 74 74 A I H X S+ 0 0 2 -4,-2.0 4,-2.6 1,-0.2 -1,-0.2 0.825 112.8 59.8 -63.7 -27.3 -13.8 41.5 28.6 75 75 A A H X S+ 0 0 59 -4,-1.2 4,-1.8 -5,-0.3 -1,-0.2 0.961 112.4 36.8 -62.4 -50.1 -14.7 38.6 30.8 76 76 A K H X S+ 0 0 123 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.830 114.4 57.5 -70.0 -33.0 -17.3 40.6 32.7 77 77 A A H X S+ 0 0 0 -4,-2.7 4,-2.3 -5,-0.3 5,-0.2 0.911 107.7 47.8 -63.4 -41.4 -18.2 42.5 29.5 78 78 A A H X>S+ 0 0 12 -4,-2.6 4,-2.3 2,-0.2 5,-2.1 0.903 111.2 49.8 -66.0 -42.8 -19.0 39.1 28.0 79 79 A E H <5S+ 0 0 166 -4,-1.8 -2,-0.2 3,-0.2 -1,-0.2 0.913 112.0 48.6 -63.0 -43.2 -21.1 38.0 31.0 80 80 A A H <5S+ 0 0 35 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.973 118.1 38.2 -60.7 -57.6 -23.1 41.3 31.0 81 81 A L H <5S- 0 0 6 -4,-2.3 -1,-0.2 2,-0.3 -2,-0.2 0.787 108.1-123.0 -65.3 -28.6 -23.9 41.2 27.2 82 82 A G T <5S+ 0 0 57 -4,-2.3 2,-0.3 1,-0.3 -3,-0.2 0.774 82.8 3.0 86.3 29.1 -24.4 37.5 27.2 83 83 A G S > - 0 0 24 0, 0.0 3,-1.8 0, 0.0 4,-1.1 -0.329 47.3-107.1 -66.4 154.8 11.7 64.2 21.6 99 99 A I G >4 S+ 0 0 0 1,-0.3 3,-1.1 2,-0.2 807,-0.1 0.896 117.5 53.7 -48.4 -53.3 13.2 60.8 22.2 100 100 A E G 34 S+ 0 0 57 1,-0.3 -1,-0.3 805,-0.1 806,-0.0 0.650 119.2 36.8 -61.0 -12.7 16.1 61.9 24.4 101 101 A E G <4 S+ 0 0 134 -3,-1.8 -1,-0.3 2,-0.1 -2,-0.2 0.448 84.5 122.4-117.0 -3.4 13.6 63.7 26.7 102 102 A F << - 0 0 8 -4,-1.1 2,-0.2 -3,-1.1 -5,-0.1 -0.435 68.4-116.5 -64.6 123.0 10.7 61.3 26.6 103 103 A P >> - 0 0 56 0, 0.0 4,-2.0 0, 0.0 3,-0.5 -0.402 10.3-137.0 -64.2 130.0 9.9 60.1 30.2 104 104 A V H 3> S+ 0 0 57 1,-0.3 4,-2.6 2,-0.2 5,-0.2 0.882 106.8 53.7 -53.9 -38.8 10.4 56.4 30.8 105 105 A D H 3> S+ 0 0 124 1,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.857 107.4 49.9 -65.6 -35.6 7.1 56.4 32.7 106 106 A K H <> S+ 0 0 87 -3,-0.5 4,-2.2 2,-0.2 -1,-0.2 0.830 110.8 50.1 -72.3 -31.1 5.3 58.0 29.7 107 107 A W H X S+ 0 0 0 -4,-2.0 4,-2.5 2,-0.2 5,-0.3 0.946 112.9 45.4 -70.2 -48.9 6.8 55.4 27.3 108 108 A N H X S+ 0 0 77 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.902 113.4 51.7 -60.3 -41.2 5.7 52.5 29.6 109 109 A A H X S+ 0 0 37 -4,-2.2 4,-2.2 -5,-0.2 5,-0.3 0.936 111.7 45.1 -62.0 -48.7 2.3 54.1 30.0 110 110 A I H X S+ 0 0 1 -4,-2.2 4,-1.8 1,-0.2 5,-0.5 0.897 114.0 47.4 -65.1 -42.2 1.6 54.5 26.3 111 111 A I H X>S+ 0 0 8 -4,-2.5 5,-2.9 3,-0.2 4,-1.4 0.902 111.6 54.6 -65.0 -38.1 2.9 51.0 25.3 112 112 A A H <>S+ 0 0 25 -4,-2.1 5,-1.5 -5,-0.3 -2,-0.2 0.928 122.9 22.2 -61.4 -50.5 0.8 49.6 28.1 113 113 A L H <5S+ 0 0 22 -4,-2.2 5,-0.3 3,-0.2 -2,-0.2 0.946 127.4 45.4 -83.7 -54.0 -2.5 51.1 27.1 114 114 A N H <5S+ 0 0 2 -4,-1.8 -3,-0.2 -5,-0.3 -2,-0.2 0.722 134.2 7.1 -64.1 -25.3 -2.0 51.8 23.4 115 115 A L T >X5S+ 0 0 0 -4,-1.4 4,-1.4 -5,-0.5 3,-0.7 0.712 126.7 46.2-123.0 -60.3 -0.4 48.4 22.6 116 116 A S H 3> S+ 0 0 10 -3,-0.7 4,-2.1 -5,-0.3 -1,-0.2 0.925 110.5 45.9 -62.5 -43.2 -4.9 45.5 22.5 119 119 A F H X S+ 0 0 0 -4,-1.4 4,-3.0 2,-0.2 5,-0.2 0.952 113.7 46.1 -64.4 -53.5 -3.1 42.2 23.0 120 120 A H H X S+ 0 0 4 -4,-2.8 4,-1.7 1,-0.2 5,-0.2 0.913 114.3 48.6 -58.8 -42.3 -4.7 41.3 26.3 121 121 A G H X S+ 0 0 1 -4,-2.5 4,-1.8 -5,-0.2 -1,-0.2 0.926 113.7 46.5 -63.6 -44.4 -8.1 42.3 25.2 122 122 A T H X S+ 0 0 0 -4,-2.1 4,-2.8 -5,-0.2 -2,-0.2 0.925 109.6 53.6 -62.8 -46.9 -7.8 40.3 22.0 123 123 A A H < S+ 0 0 2 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.854 113.7 42.8 -58.1 -36.9 -6.4 37.2 23.8 124 124 A A H < S+ 0 0 25 -4,-1.7 4,-0.4 -5,-0.2 -1,-0.2 0.786 116.3 47.5 -81.7 -28.0 -9.4 37.1 26.1 125 125 A A H >X S+ 0 0 0 -4,-1.8 4,-1.8 -5,-0.2 3,-0.9 0.861 97.2 70.9 -81.5 -36.3 -12.0 37.8 23.5 126 126 A L H 3X S+ 0 0 0 -4,-2.8 4,-4.1 1,-0.2 5,-0.3 0.832 89.2 58.7 -50.9 -44.9 -10.8 35.3 20.9 127 127 A P H 3> S+ 0 0 60 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.882 108.7 47.6 -55.4 -37.9 -11.9 32.1 22.7 128 128 A I H <> S+ 0 0 47 -3,-0.9 4,-1.6 -4,-0.4 -2,-0.2 0.956 116.8 41.7 -67.5 -49.6 -15.5 33.3 22.8 129 129 A M H X>S+ 0 0 0 -4,-1.8 4,-1.6 1,-0.2 5,-1.2 0.912 112.5 54.3 -64.2 -44.2 -15.4 34.3 19.1 130 130 A Q H <5S+ 0 0 52 -4,-4.1 3,-0.3 1,-0.2 -1,-0.2 0.911 107.4 51.7 -56.4 -42.7 -13.5 31.1 18.1 131 131 A K H <5S+ 0 0 183 -4,-1.9 -1,-0.2 -5,-0.3 -2,-0.2 0.892 112.2 46.0 -60.8 -42.0 -16.2 29.0 19.8 132 132 A Q H <5S- 0 0 82 -4,-1.6 -1,-0.2 2,-0.2 -2,-0.2 0.668 102.3-127.1 -76.9 -22.0 -19.0 30.8 17.9 133 133 A G T <5S+ 0 0 40 -4,-1.6 2,-0.3 -3,-0.3 -3,-0.2 0.664 82.5 79.1 81.0 14.6 -17.5 30.7 14.5 134 134 A W < + 0 0 58 -5,-1.2 2,-0.3 2,-0.0 44,-0.3 -0.988 49.1 133.0-155.0 144.9 -17.9 34.4 14.2 135 135 A G E - 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