==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 28-JUL-08 3DYI . COMPND 2 MOLECULE: ESTERASE D; . SOURCE 2 ORGANISM_SCIENTIFIC: LACTOBACILLUS RHAMNOSUS; . AUTHOR M.D.BENNETT,M.-L.DELABRE,R.HOLLAND,G.E.NORRIS . 240 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10183.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 169 70.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 12.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 2.5 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 . 10 4.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 88 36.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.8 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 1 1 0 1 1 0 0 1 0 1 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 1 1 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 . 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 3 A F 0 0 134 0, 0.0 2,-0.6 0, 0.0 53,-0.1 0.000 360.0 360.0 360.0 137.8 -9.1 -7.1 24.5 2 4 A R - 0 0 216 51,-0.1 50,-0.0 52,-0.0 0, 0.0 -0.904 360.0-140.6-105.6 114.8 -6.1 -8.7 26.2 3 5 A K - 0 0 123 -2,-0.6 2,-0.4 1,-0.1 50,-0.1 -0.605 23.4-129.7 -67.6 115.6 -2.7 -7.1 25.6 4 6 A P - 0 0 13 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.585 27.8-157.5 -71.6 127.1 -0.2 -10.0 25.3 5 7 A Q - 0 0 114 -2,-0.4 47,-0.0 1,-0.1 40,-0.0 -0.638 25.4 -91.2-101.3 160.5 2.7 -9.4 27.6 6 8 A P - 0 0 58 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.368 50.0-165.8 -63.2 152.7 6.2 -10.8 27.4 7 9 A F E -A 45 0A 43 38,-1.6 38,-2.8 -3,-0.1 2,-0.3 -0.971 13.5-160.2-143.7 160.3 6.7 -14.0 29.3 8 10 A E E -A 44 0A 54 -2,-0.3 2,-0.4 36,-0.2 36,-0.2 -1.000 5.6-159.5-143.8 138.8 9.4 -16.2 30.7 9 11 A Y E -A 43 0A 34 34,-2.8 34,-2.3 -2,-0.3 2,-0.2 -0.967 27.0-124.3-114.9 135.3 9.7 -19.8 31.9 10 12 A E + 0 0 125 -2,-0.4 2,-0.2 32,-0.2 30,-0.1 -0.524 34.2 169.8 -78.8 142.3 12.6 -20.9 34.1 11 13 A G - 0 0 25 -2,-0.2 30,-0.2 1,-0.2 4,-0.1 -0.462 29.9-127.0-125.5-155.8 15.0 -23.7 33.1 12 14 A T S S- 0 0 115 28,-0.6 72,-0.3 2,-0.4 -1,-0.2 0.582 86.6 -0.5-122.6 -78.2 18.3 -25.1 34.4 13 15 A D S S+ 0 0 62 27,-0.2 72,-2.0 1,-0.2 71,-0.7 0.822 122.8 44.2 -89.8 -34.8 21.1 -25.5 31.8 14 16 A T E -b 85 0A 0 26,-0.3 28,-2.7 70,-0.2 -2,-0.4 -0.944 58.0-172.2-126.0 134.6 19.6 -24.3 28.6 15 17 A G E -bc 86 42A 0 70,-2.7 72,-2.2 -2,-0.4 2,-0.4 -0.875 8.5-152.9-120.2 155.6 17.5 -21.2 27.7 16 18 A V E -bc 87 43A 0 26,-1.6 28,-2.6 -2,-0.3 2,-0.5 -0.994 4.2-152.5-132.2 131.3 15.7 -20.3 24.4 17 19 A V E -bc 88 44A 0 70,-2.5 72,-2.6 -2,-0.4 2,-0.5 -0.901 13.4-164.6 -99.1 128.5 14.8 -16.8 23.1 18 20 A L E -b 89 0A 0 26,-2.5 2,-0.5 -2,-0.5 72,-0.2 -0.975 2.4-159.6-117.9 122.2 11.7 -16.8 20.8 19 21 A L E -b 90 0A 0 70,-2.4 72,-2.7 -2,-0.5 75,-0.2 -0.882 14.9-137.0-108.6 124.8 11.1 -13.7 18.7 20 22 A H - 0 0 0 -2,-0.5 74,-0.8 26,-0.4 2,-0.1 -0.018 19.8 -91.9 -80.2 179.6 7.6 -13.1 17.3 21 23 A A > - 0 0 12 4,-0.3 3,-1.4 72,-0.2 2,-0.3 -0.333 44.7 -84.0 -89.0 164.7 6.2 -11.9 13.9 22 24 A Y T 3 S+ 0 0 17 1,-0.3 -1,-0.1 69,-0.1 3,-0.1 -0.582 123.5 9.7 -66.9 128.0 5.3 -8.5 12.4 23 25 A T T 3 S+ 0 0 34 -2,-0.3 -1,-0.3 1,-0.2 29,-0.1 0.289 118.5 103.7 72.4 -5.5 1.8 -7.7 13.6 24 26 A G < - 0 0 10 -3,-1.4 28,-0.5 27,-0.1 -1,-0.2 0.082 53.4-163.2 -84.7-157.4 2.2 -10.8 15.9 25 27 A S > - 0 0 11 26,-0.1 3,-2.2 -3,-0.1 4,-0.3 -0.940 50.1 -65.0-171.2 176.7 2.9 -10.9 19.6 26 28 A P G > S+ 0 0 1 0, 0.0 3,-2.0 0, 0.0 4,-0.2 0.785 122.5 75.8 -51.3 -25.3 4.2 -13.3 22.3 27 29 A N G > S+ 0 0 85 1,-0.3 3,-1.4 2,-0.2 4,-0.4 0.811 80.7 69.2 -53.5 -31.8 0.9 -15.3 21.5 28 30 A D G < S+ 0 0 25 -3,-2.2 -1,-0.3 1,-0.3 4,-0.2 0.772 105.4 41.6 -54.0 -27.6 2.7 -16.5 18.3 29 31 A M G <> S+ 0 0 0 -3,-2.0 4,-3.3 -4,-0.3 5,-0.3 0.288 79.2 106.0-110.1 6.8 5.0 -18.5 20.6 30 32 A N H <> S+ 0 0 58 -3,-1.4 4,-2.0 -4,-0.2 5,-0.2 0.921 87.0 40.7 -55.4 -50.6 2.6 -20.0 23.2 31 33 A F H > S+ 0 0 95 -4,-0.4 4,-2.5 189,-0.2 -1,-0.2 0.935 119.2 46.0 -65.0 -47.0 2.6 -23.5 21.9 32 34 A M H > S+ 0 0 0 188,-0.3 4,-2.6 -4,-0.2 5,-0.2 0.935 111.8 49.9 -61.9 -50.1 6.3 -23.5 21.2 33 35 A A H X S+ 0 0 0 -4,-3.3 4,-2.2 1,-0.2 -1,-0.2 0.899 113.6 47.2 -57.7 -42.1 7.3 -22.0 24.5 34 36 A R H X S+ 0 0 126 -4,-2.0 4,-2.4 -5,-0.3 -1,-0.2 0.889 109.2 52.7 -68.9 -41.0 5.2 -24.6 26.3 35 37 A A H X S+ 0 0 3 -4,-2.5 4,-1.1 2,-0.2 -2,-0.2 0.924 111.4 47.9 -57.4 -44.8 6.6 -27.5 24.3 36 38 A L H <>S+ 0 0 0 -4,-2.6 5,-2.4 1,-0.2 3,-0.5 0.912 109.5 53.3 -62.9 -41.2 10.1 -26.3 25.2 37 39 A Q H ><5S+ 0 0 71 -4,-2.2 3,-1.9 1,-0.2 -2,-0.2 0.895 103.6 55.7 -59.7 -43.1 9.0 -26.0 28.9 38 40 A R H 3<5S+ 0 0 180 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.789 107.0 51.5 -61.7 -27.8 7.8 -29.6 28.9 39 41 A S T 3<5S- 0 0 57 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.272 126.2-101.8 -92.8 9.3 11.3 -30.7 27.7 40 42 A G T < 5S+ 0 0 41 -3,-1.9 -28,-0.6 1,-0.3 -26,-0.3 0.585 73.4 141.1 88.4 12.4 12.9 -28.7 30.6 41 43 A Y < - 0 0 17 -5,-2.4 -1,-0.3 -30,-0.2 2,-0.2 -0.631 51.4-124.9 -88.5 143.1 14.1 -25.6 28.7 42 44 A G E - c 0 15A 0 -28,-2.7 -26,-1.6 -2,-0.3 2,-0.4 -0.593 33.9-163.4 -73.7 147.6 14.0 -22.1 29.9 43 45 A V E -Ac 9 16A 0 -34,-2.3 -34,-2.8 -2,-0.2 2,-0.4 -0.999 17.2-171.2-141.4 139.0 12.1 -19.8 27.5 44 46 A Y E -Ac 8 17A 50 -28,-2.6 -26,-2.5 -2,-0.4 -36,-0.2 -0.989 2.4-178.0-132.8 126.0 11.9 -16.0 27.0 45 47 A V E -A 7 0A 0 -38,-2.8 -38,-1.6 -2,-0.4 -26,-0.1 -0.876 13.8-165.3-125.5 94.8 9.4 -14.4 24.7 46 48 A P - 0 0 9 0, 0.0 2,-0.5 0, 0.0 -26,-0.4 -0.279 18.7-121.6 -76.2 165.8 9.7 -10.6 24.5 47 49 A L - 0 0 47 -22,-0.1 2,-0.2 -28,-0.1 3,-0.1 -0.945 24.6-130.5-107.9 125.7 7.2 -8.1 23.1 48 50 A F > - 0 0 0 -2,-0.5 3,-1.9 -27,-0.1 20,-0.1 -0.516 37.3 -89.0 -75.2 142.9 8.3 -5.9 20.2 49 51 A S T 3 S+ 0 0 38 1,-0.2 -1,-0.1 -2,-0.2 3,-0.1 -0.149 110.7 16.2 -50.7 137.1 7.7 -2.2 20.5 50 52 A G T 3 S+ 0 0 15 1,-0.3 3,-0.3 12,-0.2 -1,-0.2 0.298 104.6 107.1 83.0 -10.3 4.3 -1.0 19.1 51 53 A H < + 0 0 5 -3,-1.9 -1,-0.3 1,-0.2 -26,-0.1 -0.514 55.4 43.3 -94.6 165.6 2.9 -4.6 19.0 52 54 A G S S+ 0 0 6 -28,-0.5 2,-0.3 1,-0.3 -1,-0.2 0.673 85.3 111.5 78.2 18.7 0.2 -6.2 21.2 53 55 A T S S- 0 0 30 -3,-0.3 -1,-0.3 2,-0.1 6,-0.1 -0.748 78.0-116.6-115.9 169.6 -2.2 -3.3 21.3 54 56 A V S S+ 0 0 52 -2,-0.3 86,-0.2 1,-0.1 85,-0.1 0.571 98.0 80.6 -78.8 -7.3 -5.7 -2.9 19.8 55 57 A E > - 0 0 55 1,-0.1 3,-1.9 -5,-0.1 4,-0.4 -0.854 61.0-166.3-109.7 102.2 -4.3 -0.0 17.7 56 58 A P T >> S+ 0 0 0 0, 0.0 3,-1.3 0, 0.0 4,-1.0 0.772 85.7 69.0 -58.4 -28.9 -2.5 -1.1 14.5 57 59 A L H 3> S+ 0 0 24 1,-0.3 4,-2.2 2,-0.2 5,-0.3 0.752 85.5 72.0 -61.1 -23.0 -1.0 2.3 14.0 58 60 A D H <> S+ 0 0 31 -3,-1.9 4,-2.1 1,-0.2 5,-0.4 0.868 95.2 51.3 -57.7 -38.1 1.1 1.6 17.1 59 61 A I H <> S+ 0 0 1 -3,-1.3 4,-0.9 -4,-0.4 -1,-0.2 0.937 114.4 43.1 -64.2 -45.5 3.2 -0.8 15.0 60 62 A L H < S+ 0 0 10 -4,-1.0 -2,-0.2 1,-0.2 -1,-0.2 0.766 126.8 28.4 -72.0 -29.8 3.8 1.7 12.3 61 63 A T H < S+ 0 0 72 -4,-2.2 -2,-0.2 -11,-0.1 -3,-0.2 0.579 125.6 38.8-113.6 -15.1 4.6 4.7 14.5 62 64 A K H < S+ 0 0 128 -4,-2.1 2,-0.3 -5,-0.3 -3,-0.2 0.452 112.1 52.1-116.7 -6.4 6.0 3.3 17.8 63 65 A G < + 0 0 3 -4,-0.9 -13,-0.1 -5,-0.4 -1,-0.1 -0.931 52.2 164.4-129.4 155.9 8.2 0.5 16.4 64 66 A N > - 0 0 59 -2,-0.3 4,-2.6 -3,-0.1 3,-0.3 -0.965 51.3 -95.3-158.5 163.7 10.9 0.0 13.8 65 67 A P H > S+ 0 0 6 0, 0.0 4,-2.1 0, 0.0 5,-0.1 0.834 121.7 53.6 -52.5 -36.6 13.6 -2.5 12.8 66 68 A D H > S+ 0 0 116 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.923 111.6 43.8 -65.8 -44.4 16.3 -0.7 14.8 67 69 A I H > S+ 0 0 59 -3,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.937 114.2 50.6 -62.7 -46.4 14.2 -0.7 18.0 68 70 A W H X S+ 0 0 0 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.831 108.7 52.3 -64.9 -32.9 13.2 -4.3 17.5 69 71 A W H X S+ 0 0 44 -4,-2.1 4,-2.9 -5,-0.3 -1,-0.2 0.918 109.1 49.2 -65.5 -45.2 16.8 -5.3 16.9 70 72 A A H X S+ 0 0 59 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.906 112.8 48.6 -58.7 -42.6 17.8 -3.6 20.2 71 73 A E H X S+ 0 0 49 -4,-2.5 4,-1.8 2,-0.2 -2,-0.2 0.881 111.4 49.1 -66.0 -39.3 14.9 -5.5 21.9 72 74 A S H X S+ 0 0 1 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.927 112.0 49.0 -63.5 -46.3 16.1 -8.8 20.3 73 75 A S H X S+ 0 0 28 -4,-2.9 4,-2.2 1,-0.2 -2,-0.2 0.880 110.7 49.8 -60.7 -42.4 19.7 -8.1 21.5 74 76 A A H X S+ 0 0 61 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.867 108.8 53.2 -64.7 -38.2 18.5 -7.3 25.0 75 77 A A H X S+ 0 0 2 -4,-1.8 4,-1.5 2,-0.2 -2,-0.2 0.911 109.1 48.5 -63.4 -45.1 16.5 -10.5 25.1 76 78 A V H X S+ 0 0 4 -4,-2.2 4,-2.8 2,-0.2 3,-0.4 0.939 111.7 49.3 -58.8 -48.4 19.5 -12.6 24.1 77 79 A A H X S+ 0 0 53 -4,-2.2 4,-1.4 1,-0.2 -2,-0.2 0.870 105.8 57.6 -60.6 -39.9 21.7 -10.9 26.8 78 80 A H H < S+ 0 0 70 -4,-2.3 4,-0.3 1,-0.2 -1,-0.2 0.885 114.7 38.1 -54.5 -41.6 19.0 -11.5 29.4 79 81 A M H >X S+ 0 0 0 -4,-1.5 4,-2.3 -3,-0.4 3,-1.2 0.853 110.2 56.5 -84.8 -37.7 19.2 -15.3 28.7 80 82 A T H 3< S+ 0 0 49 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.741 101.7 60.3 -67.3 -20.9 22.9 -15.6 28.2 81 83 A A T 3< S+ 0 0 89 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.737 116.0 32.4 -72.8 -20.6 23.5 -14.2 31.6 82 84 A K T <4 S+ 0 0 86 -3,-1.2 2,-0.3 -4,-0.3 -2,-0.2 0.778 110.0 57.7-107.0 -36.3 21.5 -17.1 33.1 83 85 A Y < - 0 0 17 -4,-2.3 -69,-0.2 1,-0.1 -70,-0.1 -0.812 64.0-137.7-113.0 144.0 22.0 -20.2 31.1 84 86 A A S S+ 0 0 85 -71,-0.7 2,-0.4 -2,-0.3 -70,-0.2 0.870 98.8 28.7 -57.5 -39.3 25.0 -22.3 30.1 85 87 A K E S-b 14 0A 53 -72,-2.0 -70,-2.7 -6,-0.1 2,-0.4 -0.982 70.3-169.8-130.3 138.0 23.6 -22.6 26.6 86 88 A V E -b 15 0A 1 -2,-0.4 23,-2.1 21,-0.3 24,-0.9 -0.994 2.9-168.4-131.7 131.2 21.2 -20.3 24.7 87 89 A F E -bd 16 110A 2 -72,-2.2 -70,-2.5 -2,-0.4 2,-0.4 -0.867 8.5-156.6-111.5 149.0 19.3 -20.9 21.5 88 90 A V E +bd 17 111A 0 22,-1.4 24,-2.0 -2,-0.3 2,-0.3 -0.984 15.9 170.3-132.0 120.8 17.6 -18.1 19.5 89 91 A F E -bd 18 112A 0 -72,-2.6 -70,-2.4 -2,-0.4 2,-0.4 -0.948 9.2-166.7-127.3 152.2 14.7 -18.7 17.1 90 92 A G E -bd 19 113A 0 22,-1.5 24,-2.5 -2,-0.3 2,-0.6 -0.998 18.4-133.9-142.9 143.3 12.4 -16.3 15.3 91 93 A L E > - d 0 114A 0 -72,-2.7 3,-1.9 -2,-0.4 24,-0.2 -0.848 69.9 -54.6 -95.6 122.4 9.1 -16.4 13.4 92 94 A S T >> S+ 0 0 14 22,-2.6 3,-1.1 -2,-0.6 4,-1.1 -0.264 140.7 20.2 50.4-112.6 9.1 -14.4 10.1 93 95 A L H >> S+ 0 0 6 1,-0.3 3,-1.2 2,-0.2 4,-1.1 0.919 128.4 53.6 -44.1 -52.7 10.1 -10.9 11.3 94 96 A G H <> S+ 0 0 0 -3,-1.9 4,-2.1 -74,-0.8 -1,-0.3 0.786 99.5 63.4 -54.7 -31.8 11.6 -12.4 14.4 95 97 A G H <> S+ 0 0 0 -3,-1.1 4,-2.5 19,-0.2 -1,-0.3 0.827 95.7 58.3 -63.1 -35.7 13.7 -14.7 12.3 96 98 A I H + 0 0 110 64,-2.8 4,-2.0 -2,-0.3 65,-0.1 -0.171 62.3 123.2-126.6 38.0 1.7 -10.5 0.7 125 127 A L H > + 0 0 29 63,-0.2 4,-2.9 2,-0.2 5,-0.2 0.749 69.0 59.6 -72.6 -27.8 2.5 -8.5 3.8 126 128 A V H > S+ 0 0 53 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.983 112.6 36.7 -65.4 -57.4 0.5 -5.4 2.6 127 129 A P H > S+ 0 0 69 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.885 117.0 57.3 -58.7 -37.4 -2.8 -7.3 2.3 128 130 A G H X S+ 0 0 27 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.945 108.7 43.3 -55.0 -53.3 -1.7 -9.2 5.5 129 131 A F H X S+ 0 0 2 -4,-2.9 4,-2.9 2,-0.2 -1,-0.2 0.914 113.9 50.8 -61.0 -44.9 -1.3 -6.0 7.5 130 132 A L H X S+ 0 0 41 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.905 111.2 47.9 -62.9 -41.5 -4.5 -4.5 6.2 131 133 A K H X S+ 0 0 77 -4,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.885 112.2 50.4 -63.3 -42.0 -6.5 -7.7 7.1 132 134 A Y H X S+ 0 0 43 -4,-2.3 4,-2.2 -5,-0.2 -2,-0.2 0.938 111.3 48.0 -59.4 -48.5 -4.9 -7.7 10.5 133 135 A A H X S+ 0 0 1 -4,-2.9 4,-2.7 1,-0.2 -2,-0.2 0.911 109.1 53.5 -60.1 -45.1 -5.9 -4.0 11.0 134 136 A E H X S+ 0 0 123 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.902 110.5 47.1 -56.3 -45.3 -9.4 -4.6 9.8 135 137 A Y H X S+ 0 0 145 -4,-2.1 4,-1.7 2,-0.2 -1,-0.2 0.867 111.2 51.5 -64.7 -38.5 -9.8 -7.5 12.4 136 138 A M H X S+ 0 0 7 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.888 109.3 49.9 -67.7 -39.4 -8.3 -5.2 15.1 137 139 A N H X>S+ 0 0 10 -4,-2.7 5,-2.2 2,-0.2 4,-1.4 0.868 107.3 56.1 -61.7 -38.7 -10.8 -2.5 14.3 138 140 A R H <5S+ 0 0 124 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.876 110.2 43.7 -62.5 -41.6 -13.6 -5.1 14.5 139 141 A L H <5S+ 0 0 91 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.864 118.0 45.1 -68.8 -38.8 -12.6 -6.0 18.1 140 142 A A H <5S- 0 0 50 -4,-1.9 -2,-0.2 -86,-0.2 -1,-0.2 0.632 104.1-128.2 -80.2 -16.0 -12.2 -2.4 19.1 141 143 A G T <5 + 0 0 74 -4,-1.4 2,-0.3 1,-0.2 -3,-0.2 0.859 62.1 143.8 63.3 37.7 -15.4 -1.2 17.4 142 144 A K < - 0 0 51 -5,-2.2 -1,-0.2 -6,-0.1 -2,-0.1 -0.769 54.0 -99.7-110.9 153.9 -13.3 1.4 15.7 143 145 A S - 0 0 103 -2,-0.3 -1,-0.1 1,-0.1 -3,-0.0 -0.280 52.2 -81.3 -70.0 156.0 -13.5 2.9 12.2 144 146 A D - 0 0 96 1,-0.1 -1,-0.1 -7,-0.0 3,-0.1 -0.264 35.8-170.8 -63.2 139.4 -11.3 1.8 9.4 145 147 A E > + 0 0 23 1,-0.1 4,-2.6 -3,-0.1 5,-0.2 0.097 42.2 125.6-118.9 19.7 -7.8 3.3 9.3 146 148 A S H > S+ 0 0 33 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.850 74.5 49.6 -51.3 -45.0 -6.5 2.1 5.9 147 149 A T H > S+ 0 0 125 2,-0.2 4,-0.7 1,-0.2 -1,-0.2 0.929 113.8 45.5 -63.9 -44.7 -5.6 5.6 4.6 148 150 A Q H >4 S+ 0 0 110 -3,-0.2 3,-0.6 1,-0.2 4,-0.4 0.883 114.1 50.9 -61.6 -40.8 -3.6 6.5 7.7 149 151 A I H >X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 3,-1.9 0.917 103.8 57.0 -63.5 -45.2 -2.0 3.0 7.6 150 152 A L H 3< S+ 0 0 83 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.638 94.5 67.1 -67.6 -15.0 -0.9 3.4 4.0 151 153 A A T << S+ 0 0 78 -4,-0.7 -1,-0.3 -3,-0.6 -2,-0.2 0.758 120.2 19.6 -68.6 -26.1 1.0 6.6 4.8 152 154 A Y T <> S+ 0 0 122 -3,-1.9 4,-2.5 -4,-0.4 -2,-0.2 0.688 106.1 79.0-114.2 -31.4 3.4 4.4 6.8 153 155 A L H X S+ 0 0 0 -4,-2.8 4,-2.7 1,-0.2 5,-0.3 0.902 94.0 46.0 -59.1 -51.9 3.1 0.8 5.7 154 156 A P H > S+ 0 0 73 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.903 115.5 50.4 -58.9 -38.2 5.1 0.8 2.5 155 157 A G H > S+ 0 0 49 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.906 111.5 45.8 -61.9 -46.8 7.9 2.7 4.3 156 158 A Q H X S+ 0 0 16 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.902 112.6 50.3 -68.2 -39.5 8.0 0.3 7.2 157 159 A L H X S+ 0 0 8 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.884 111.1 49.9 -64.0 -38.6 8.0 -2.8 5.0 158 160 A A H X S+ 0 0 53 -4,-2.1 4,-2.7 -5,-0.3 -2,-0.2 0.895 109.2 52.3 -61.9 -40.6 10.8 -1.2 3.0 159 161 A A H X S+ 0 0 33 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.871 109.0 49.3 -65.8 -38.4 12.7 -0.6 6.3 160 162 A I H X S+ 0 0 14 -4,-2.2 4,-2.8 2,-0.2 -1,-0.2 0.939 112.2 47.8 -63.3 -48.6 12.3 -4.3 7.3 161 163 A D H X S+ 0 0 53 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.907 110.4 52.8 -58.3 -43.2 13.6 -5.4 3.9 162 164 A Q H X S+ 0 0 139 -4,-2.7 4,-1.1 2,-0.2 -1,-0.2 0.914 111.4 45.5 -59.4 -45.7 16.5 -2.9 4.2 163 165 A F H X S+ 0 0 24 -4,-2.2 4,-1.7 1,-0.2 3,-0.5 0.931 112.5 53.0 -61.0 -45.8 17.4 -4.4 7.6 164 166 A A H X S+ 0 0 2 -4,-2.8 4,-3.0 1,-0.2 -2,-0.2 0.835 100.5 59.3 -59.4 -39.2 17.0 -7.9 6.2 165 167 A T H X S+ 0 0 66 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.851 105.3 50.0 -65.5 -32.1 19.4 -7.4 3.2 166 168 A T H X S+ 0 0 70 -4,-1.1 4,-1.3 -3,-0.5 -1,-0.2 0.934 111.3 48.4 -67.7 -45.7 22.2 -6.6 5.6 167 169 A V H < S+ 0 0 0 -4,-1.7 3,-0.5 1,-0.2 -2,-0.2 0.923 112.1 50.4 -56.7 -44.5 21.4 -9.7 7.6 168 170 A A H >< S+ 0 0 22 -4,-3.0 3,-1.4 1,-0.2 -2,-0.2 0.902 108.1 51.3 -61.8 -42.8 21.4 -11.6 4.3 169 171 A A H 3< S+ 0 0 68 -4,-2.3 3,-0.4 1,-0.3 -1,-0.2 0.736 110.6 51.0 -65.9 -24.0 24.8 -10.2 3.2 170 172 A D T >< S+ 0 0 49 -4,-1.3 3,-2.1 -3,-0.5 4,-0.3 0.282 74.1 106.6 -97.0 8.1 26.2 -11.3 6.6 171 173 A L G X + 0 0 2 -3,-1.4 3,-1.4 1,-0.3 32,-0.3 0.786 69.3 68.9 -60.8 -26.6 25.0 -14.9 6.4 172 174 A N G 3 S+ 0 0 70 -3,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.696 90.2 64.4 -60.7 -21.2 28.6 -16.0 5.7 173 175 A L G < S+ 0 0 83 -3,-2.1 2,-0.5 29,-0.0 -1,-0.2 0.649 74.9 107.6 -78.8 -16.7 29.4 -15.0 9.3 174 176 A V < + 0 0 0 -3,-1.4 29,-0.2 -4,-0.3 -71,-0.1 -0.520 32.0 162.2 -70.8 117.3 27.1 -17.7 10.8 175 177 A K + 0 0 95 -2,-0.5 30,-2.0 -73,-0.3 -1,-0.2 0.640 46.4 92.8-102.8 -24.4 29.2 -20.4 12.4 176 178 A Q S S- 0 0 32 28,-0.2 30,-0.3 -74,-0.2 -66,-0.2 -0.277 91.9 -87.8 -71.4 154.1 26.5 -22.0 14.6 177 179 A P - 0 0 16 0, 0.0 -66,-1.5 0, 0.0 2,-0.4 -0.417 52.2-150.6 -52.1 136.2 24.3 -24.9 13.7 178 180 A T E -ef 111 207A 0 28,-2.6 30,-3.0 -68,-0.2 2,-0.4 -0.977 9.8-152.0-125.9 129.9 21.2 -23.3 12.0 179 181 A F E -ef 112 208A 0 -68,-2.7 -66,-2.3 -2,-0.4 2,-0.5 -0.837 10.4-171.9 -97.3 133.7 17.6 -24.5 12.0 180 182 A I E +ef 113 209A 1 28,-3.1 30,-3.3 -2,-0.4 2,-0.4 -0.969 5.8 176.5-127.2 117.4 15.4 -23.6 9.0 181 183 A G E -ef 114 210A 0 -68,-2.3 -66,-2.9 -2,-0.5 -65,-0.4 -0.966 9.1-176.3-115.2 134.7 11.7 -24.4 9.1 182 184 A Q E - f 0 211A 1 28,-2.2 30,-2.6 -2,-0.4 2,-0.2 -0.988 26.7-122.0-139.6 130.7 9.4 -23.3 6.3 183 185 A A E > - f 0 212A 1 -2,-0.4 3,-0.6 34,-0.3 30,-0.2 -0.449 15.7-151.1 -64.7 134.6 5.7 -23.5 5.6 184 186 A G T 3 S+ 0 0 19 28,-2.7 29,-0.1 1,-0.2 32,-0.1 0.521 96.0 39.0 -87.4 -9.8 4.9 -25.4 2.3 185 187 A Q T 3 S+ 0 0 111 30,-2.4 2,-0.6 27,-0.3 32,-0.4 -0.348 82.4 169.9-130.8 49.4 1.7 -23.4 1.6 186 188 A D < - 0 0 25 -3,-0.6 5,-0.3 30,-0.2 30,-0.1 -0.546 15.2-179.8 -75.6 112.4 3.0 -20.1 2.7 187 189 A E S S+ 0 0 88 -2,-0.6 -1,-0.2 1,-0.1 3,-0.1 0.449 78.1 47.0 -88.2 -4.2 0.5 -17.4 1.7 188 190 A L S S+ 0 0 28 1,-0.2 -64,-2.8 -65,-0.1 2,-0.3 0.805 114.1 23.5-111.2 -45.0 2.5 -14.5 3.2 189 191 A V B S-G 123 0B 22 -66,-0.2 2,-1.1 -65,-0.1 -1,-0.2 -0.828 86.4 -93.9-124.3 165.1 6.2 -15.0 2.1 190 192 A D > - 0 0 25 -68,-0.6 3,-1.7 -2,-0.3 4,-0.3 -0.673 32.7-166.1 -81.4 98.7 8.0 -16.7 -0.8 191 193 A G T > S+ 0 0 9 -2,-1.1 3,-1.9 -5,-0.3 4,-0.4 0.768 79.9 72.7 -55.8 -30.8 8.9 -20.1 0.6 192 194 A R T >> S+ 0 0 169 1,-0.3 3,-1.3 2,-0.2 4,-0.6 0.784 85.1 67.4 -54.6 -30.9 11.3 -20.8 -2.3 193 195 A L H <> S+ 0 0 18 -3,-1.7 4,-2.1 1,-0.3 3,-0.3 0.715 82.1 74.2 -67.9 -20.8 13.7 -18.2 -0.8 194 196 A A H <> S+ 0 0 0 -3,-1.9 4,-2.3 -4,-0.3 -1,-0.3 0.813 92.0 56.5 -60.9 -30.0 14.3 -20.6 2.2 195 197 A Y H <> S+ 0 0 86 -3,-1.3 4,-2.1 -4,-0.4 -1,-0.2 0.855 106.2 49.3 -68.6 -35.2 16.4 -22.7 -0.1 196 198 A Q H X S+ 0 0 107 -4,-0.6 4,-1.5 -3,-0.3 -2,-0.2 0.867 108.8 52.5 -71.4 -36.6 18.6 -19.7 -0.9 197 199 A L H >X S+ 0 0 0 -4,-2.1 4,-0.9 2,-0.2 3,-0.5 0.957 109.9 49.6 -58.4 -52.2 18.9 -19.0 2.9 198 200 A R H >< S+ 0 0 91 -4,-2.3 3,-0.9 1,-0.2 -2,-0.2 0.914 112.3 47.3 -48.5 -50.2 20.0 -22.6 3.3 199 201 A D H 3< S+ 0 0 97 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.706 106.5 58.2 -72.7 -21.5 22.6 -22.3 0.5 200 202 A A H << S+ 0 0 32 -4,-1.5 2,-2.2 -3,-0.5 3,-0.3 0.674 82.2 85.5 -79.7 -19.2 24.0 -19.0 1.8 201 203 A L X< + 0 0 8 -4,-0.9 3,-1.1 -3,-0.9 -1,-0.2 -0.298 51.6 152.5 -82.0 57.5 24.9 -20.5 5.2 202 204 A I T 3 S+ 0 0 123 -2,-2.2 -1,-0.2 1,-0.3 -30,-0.1 0.681 70.1 39.9 -67.2 -21.1 28.3 -21.6 3.8 203 205 A N T 3 S+ 0 0 82 -32,-0.3 -1,-0.3 -3,-0.3 -2,-0.1 0.433 82.5 120.7-109.8 -2.2 30.1 -21.5 7.1 204 206 A A < - 0 0 17 -3,-1.1 -28,-0.2 1,-0.1 -29,-0.2 -0.393 68.8-127.8 -63.6 137.7 27.4 -22.9 9.5 205 207 A A S S- 0 0 81 -30,-2.0 2,-0.3 1,-0.2 -1,-0.1 0.854 89.1 -13.5 -55.7 -36.7 28.5 -26.0 11.3 206 208 A R - 0 0 89 -30,-0.3 -28,-2.6 -31,-0.1 2,-0.5 -0.967 59.1-141.6-158.9 154.9 25.3 -27.6 10.1 207 209 A V E -f 178 0A 47 -2,-0.3 2,-0.8 -30,-0.2 -28,-0.2 -0.972 12.1-162.6-123.0 115.3 22.0 -26.6 8.5 208 210 A D E -f 179 0A 22 -30,-3.0 -28,-3.1 -2,-0.5 2,-0.5 -0.853 16.8-169.8-101.2 102.8 18.9 -28.5 9.7 209 211 A F E +f 180 0A 47 -2,-0.8 2,-0.4 -30,-0.2 -28,-0.2 -0.815 8.9 179.9-107.1 126.0 16.2 -27.8 7.0 210 212 A H E -f 181 0A 51 -30,-3.3 -28,-2.2 -2,-0.5 2,-0.5 -0.991 11.9-162.2-130.9 132.8 12.6 -28.7 7.4 211 213 A W E -f 182 0A 77 -2,-0.4 2,-1.0 -30,-0.2 -28,-0.2 -0.954 10.1-152.0-113.9 124.1 9.7 -28.2 5.0 212 214 A Y E > -f 183 0A 16 -30,-2.6 -28,-2.7 -2,-0.5 3,-1.4 -0.800 16.5-156.5-101.5 93.8 6.1 -28.4 6.4 213 215 A D T 3 S+ 0 0 123 -2,-1.0 -1,-0.2 1,-0.3 11,-0.0 0.741 78.9 21.0 -45.3 -54.8 4.2 -29.6 3.3 214 216 A D T 3 S+ 0 0 115 -30,-0.1 -1,-0.3 -29,-0.1 2,-0.2 0.350 96.2 120.5-102.4 5.7 0.6 -28.5 3.8 215 217 A A < - 0 0 0 -3,-1.4 -30,-2.4 -33,-0.1 4,-0.1 -0.456 54.9-134.2 -84.7 141.4 1.1 -25.7 6.4 216 218 A K - 0 0 95 -2,-0.2 -30,-0.2 -32,-0.1 -32,-0.1 -0.195 47.2 -78.6 -75.1 178.4 0.2 -22.1 6.1 217 219 A H S S+ 0 0 7 -32,-0.4 2,-2.1 1,-0.2 -34,-0.3 0.832 116.4 67.1 -50.1 -49.4 2.7 -19.3 7.2 218 220 A V >> + 0 0 49 1,-0.2 4,-2.4 2,-0.1 3,-2.1 -0.428 57.2 165.9 -86.0 72.8 2.4 -19.4 11.0 219 221 A I T 34 + 0 0 0 -2,-2.1 9,-0.3 1,-0.3 -1,-0.2 0.608 68.4 66.2 -67.3 -13.9 3.9 -22.9 11.6 220 222 A T T 34 S+ 0 0 0 -3,-0.1 -188,-0.3 1,-0.1 -1,-0.3 0.655 118.3 22.7 -75.5 -15.9 4.3 -22.2 15.4 221 223 A V T <4 S+ 0 0 64 -3,-2.1 -2,-0.2 -190,-0.1 -1,-0.1 0.682 111.6 71.0-121.9 -34.1 0.5 -22.1 15.7 222 224 A N S >< S- 0 0 36 -4,-2.4 3,-2.3 -6,-0.1 4,-0.3 0.127 105.8 -62.6 -81.6-164.1 -1.1 -24.0 12.8 223 225 A S T 3 S+ 0 0 89 1,-0.3 3,-0.3 2,-0.1 4,-0.3 0.685 128.8 60.5 -57.7 -22.1 -1.3 -27.7 11.9 224 226 A A T 3> S+ 0 0 6 1,-0.2 4,-2.7 -8,-0.1 -1,-0.3 0.542 76.7 95.5 -80.6 -8.0 2.5 -27.9 11.6 225 227 A H H <> S+ 0 0 29 -3,-2.3 4,-3.0 1,-0.2 5,-0.2 0.863 80.3 50.0 -64.2 -40.2 3.2 -26.9 15.2 226 228 A H H > S+ 0 0 112 -3,-0.3 4,-2.2 -4,-0.3 -1,-0.2 0.936 115.2 45.4 -58.9 -45.5 3.6 -30.4 16.8 227 229 A A H > S+ 0 0 41 -4,-0.3 4,-2.5 2,-0.2 -2,-0.2 0.912 113.4 49.9 -63.4 -43.8 6.0 -31.4 14.0 228 230 A L H X S+ 0 0 0 -4,-2.7 4,-2.8 -9,-0.3 5,-0.2 0.932 109.6 50.8 -61.9 -47.3 7.9 -28.1 14.3 229 231 A E H X S+ 0 0 8 -4,-3.0 4,-2.6 1,-0.2 5,-0.2 0.918 111.6 48.3 -55.7 -46.2 8.3 -28.5 18.0 230 232 A E H X S+ 0 0 131 -4,-2.2 4,-2.5 -5,-0.2 -1,-0.2 0.917 113.6 46.8 -59.7 -45.1 9.6 -32.1 17.6 231 233 A D H X S+ 0 0 39 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.867 113.2 48.2 -67.7 -39.0 12.1 -31.0 15.0 232 234 A V H X S+ 0 0 0 -4,-2.8 4,-2.6 2,-0.2 -2,-0.2 0.914 113.0 47.7 -68.2 -43.4 13.3 -27.9 17.0 233 235 A I H X S+ 0 0 21 -4,-2.6 4,-2.6 -5,-0.2 -2,-0.2 0.920 111.6 50.4 -64.9 -42.1 13.7 -30.1 20.2 234 236 A A H X S+ 0 0 51 -4,-2.5 4,-2.0 -5,-0.2 -1,-0.2 0.904 110.5 50.9 -59.5 -42.8 15.6 -32.7 18.2 235 237 A F H X S+ 0 0 0 -4,-2.1 4,-1.3 2,-0.2 -2,-0.2 0.945 111.9 46.4 -58.6 -50.0 17.8 -30.0 16.7 236 238 A M H < S+ 0 0 1 -4,-2.6 3,-0.3 1,-0.2 -2,-0.2 0.886 111.0 51.5 -62.1 -40.6 18.6 -28.6 20.2 237 239 A Q H >< S+ 0 0 115 -4,-2.6 3,-1.1 1,-0.2 -1,-0.2 0.878 107.1 54.3 -67.3 -33.8 19.3 -32.0 21.7 238 240 A Q H 3< S+ 0 0 140 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.809 111.6 45.3 -65.6 -30.9 21.7 -32.7 18.8 239 241 A E T 3< 0 0 39 -4,-1.3 -1,-0.2 -3,-0.3 -2,-0.2 0.158 360.0 360.0-101.8 17.7 23.6 -29.5 19.7 240 242 A N < 0 0 111 -3,-1.1 -1,-0.2 -5,-0.1 -2,-0.1 0.685 360.0 360.0 -78.4 360.0 23.7 -30.0 23.5