==== 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 3DYV . COMPND 2 MOLECULE: ESTERASE D; . SOURCE 2 ORGANISM_SCIENTIFIC: LACTOBACILLUS RHAMNOSUS; . AUTHOR M.D.BENNETT,M.-L.DELABRE,R.HOLLAND,G.E.NORRIS . 238 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10219.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 171 71.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 12.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.7 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 . 13 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 88 37.0 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 0 1 0 1 1 0 0 1 1 0 0 2 0 0 0 0 0 0 0 1 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 . 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 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 0.000 360.0 360.0 360.0 135.6 1.5 -11.4 -4.5 2 4 A R - 0 0 212 51,-0.1 50,-0.0 52,-0.0 51,-0.0 -0.889 360.0-139.9-102.4 116.5 4.4 -9.6 -2.7 3 5 A K - 0 0 59 -2,-0.6 2,-0.2 1,-0.1 50,-0.1 -0.622 25.2-126.3 -69.3 116.4 4.7 -5.9 -3.4 4 6 A P - 0 0 13 0, 0.0 -1,-0.1 0, 0.0 3,-0.0 -0.528 28.6-152.4 -69.0 134.2 8.4 -5.2 -3.8 5 7 A Q - 0 0 123 -2,-0.2 47,-0.0 1,-0.1 2,-0.0 -0.670 22.4 -96.5-103.1 157.3 9.5 -2.5 -1.4 6 8 A P - 0 0 57 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.417 50.0-166.9 -64.6 151.9 12.3 0.0 -1.7 7 9 A F E -A 45 0A 41 38,-1.7 38,-2.9 -3,-0.0 2,-0.3 -0.972 14.9-160.2-145.2 160.6 15.3 -1.2 0.3 8 10 A E E -A 44 0A 56 -2,-0.3 2,-0.4 36,-0.2 36,-0.2 -1.000 6.1-159.0-144.0 138.4 18.6 0.0 1.6 9 11 A Y E -A 43 0A 35 34,-2.8 34,-2.2 -2,-0.3 2,-0.2 -0.972 27.4-124.4-114.4 134.5 21.9 -1.5 2.8 10 12 A E + 0 0 125 -2,-0.4 2,-0.2 32,-0.2 30,-0.1 -0.504 34.1 170.7 -77.2 143.7 24.2 0.5 5.1 11 13 A G - 0 0 24 -2,-0.2 30,-0.2 1,-0.2 4,-0.1 -0.489 29.6-127.6-127.3-157.3 27.9 1.2 4.1 12 14 A T S S- 0 0 115 28,-0.7 72,-0.3 2,-0.4 -1,-0.2 0.594 86.7 -0.3-122.3 -77.3 30.7 3.3 5.3 13 15 A D S S+ 0 0 88 27,-0.2 72,-2.0 1,-0.2 71,-0.8 0.835 122.9 43.4 -91.0 -35.1 32.5 5.5 2.8 14 16 A T E -b 85 0A 6 26,-0.3 28,-2.8 70,-0.2 -2,-0.4 -0.930 57.8-172.3-125.1 137.2 30.6 4.9 -0.5 15 17 A G E -bc 86 42A 0 70,-2.7 72,-2.2 -2,-0.4 2,-0.4 -0.895 8.4-153.0-122.4 154.9 27.0 4.5 -1.4 16 18 A V E -bc 87 43A 0 26,-1.6 28,-2.5 -2,-0.3 2,-0.5 -0.994 4.1-153.0-132.4 132.6 25.2 3.5 -4.6 17 19 A V E -bc 88 44A 0 70,-2.7 72,-2.6 -2,-0.4 2,-0.5 -0.919 13.1-164.9-100.7 127.0 21.8 4.4 -6.0 18 20 A L E -b 89 0A 0 26,-2.3 2,-0.5 -2,-0.5 72,-0.2 -0.974 3.3-158.2-116.5 122.8 20.3 1.7 -8.3 19 21 A L E -b 90 0A 1 70,-2.4 72,-2.6 -2,-0.5 75,-0.2 -0.886 15.6-136.2-107.9 124.5 17.3 2.8 -10.4 20 22 A H - 0 0 0 -2,-0.5 74,-1.0 26,-0.4 2,-0.1 0.055 20.3 -91.8 -79.1-179.2 15.0 0.1 -11.8 21 23 A A > - 0 0 10 4,-0.3 3,-1.5 72,-0.2 2,-0.3 -0.359 44.3 -83.5 -91.6 166.1 13.4 -0.6 -15.2 22 24 A Y T 3 S+ 0 0 17 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.585 123.5 9.4 -67.2 129.3 10.0 0.3 -16.7 23 25 A T T 3 S+ 0 0 32 -2,-0.3 -1,-0.3 1,-0.2 29,-0.1 0.340 119.0 104.2 69.7 -1.6 7.5 -2.4 -15.5 24 26 A G < - 0 0 9 -3,-1.5 28,-0.5 27,-0.1 -1,-0.2 0.064 53.3-162.9 -88.9-157.2 10.3 -3.4 -13.2 25 27 A S > - 0 0 12 26,-0.1 3,-2.2 -3,-0.1 4,-0.3 -0.943 49.8 -65.8-171.4 176.6 10.8 -2.9 -9.5 26 28 A P G > S+ 0 0 1 0, 0.0 3,-2.0 0, 0.0 4,-0.2 0.790 122.1 75.6 -52.5 -24.6 13.5 -3.0 -6.8 27 29 A N G > S+ 0 0 86 1,-0.3 3,-1.3 2,-0.2 4,-0.3 0.802 81.0 70.2 -55.0 -30.3 13.6 -6.8 -7.5 28 30 A D G < S+ 0 0 25 -3,-2.2 -1,-0.3 1,-0.2 4,-0.2 0.783 105.0 40.3 -52.2 -31.1 15.5 -5.8 -10.7 29 31 A M G <> S+ 0 0 0 -3,-2.0 4,-3.3 -4,-0.3 5,-0.3 0.276 80.0 107.3-108.7 8.3 18.5 -4.9 -8.5 30 32 A N H <> S+ 0 0 57 -3,-1.3 4,-1.9 -4,-0.2 5,-0.2 0.915 86.6 40.1 -55.4 -49.6 18.5 -7.7 -5.8 31 33 A F H > S+ 0 0 90 -4,-0.3 4,-2.4 189,-0.2 -1,-0.2 0.931 118.8 46.9 -67.1 -46.9 21.6 -9.5 -7.2 32 34 A M H > S+ 0 0 0 188,-0.3 4,-2.5 -4,-0.2 5,-0.2 0.928 111.3 50.7 -59.7 -49.7 23.5 -6.2 -7.9 33 35 A A H X S+ 0 0 0 -4,-3.3 4,-2.2 1,-0.2 -1,-0.2 0.895 112.9 46.4 -58.0 -42.1 22.6 -4.7 -4.5 34 36 A R H X S+ 0 0 126 -4,-1.9 4,-2.6 -5,-0.3 -1,-0.2 0.886 109.5 53.6 -69.6 -38.7 23.9 -7.8 -2.7 35 37 A A H X S+ 0 0 3 -4,-2.4 4,-1.0 2,-0.2 -2,-0.2 0.918 111.1 47.0 -59.4 -43.2 27.1 -8.0 -4.8 36 38 A L H ><>S+ 0 0 0 -4,-2.5 5,-2.5 1,-0.2 3,-0.5 0.908 110.2 52.7 -64.9 -41.1 27.8 -4.4 -3.8 37 39 A Q H ><5S+ 0 0 68 -4,-2.2 3,-2.0 1,-0.2 -2,-0.2 0.906 103.9 55.9 -61.0 -43.3 27.0 -5.1 -0.2 38 40 A R H 3<5S+ 0 0 178 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.777 107.5 50.8 -60.2 -27.5 29.5 -8.0 -0.2 39 41 A S T <<5S- 0 0 67 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.279 126.7-102.2 -92.9 7.8 32.1 -5.5 -1.4 40 42 A G T < 5S+ 0 0 41 -3,-2.0 -28,-0.7 1,-0.3 -26,-0.3 0.590 73.3 141.2 88.9 13.5 31.3 -3.1 1.5 41 43 A Y < - 0 0 28 -5,-2.5 -1,-0.3 -30,-0.2 2,-0.2 -0.621 50.9-125.9 -87.9 144.5 29.2 -0.6 -0.4 42 44 A G E - c 0 15A 0 -28,-2.8 -26,-1.6 -2,-0.3 2,-0.3 -0.614 33.5-164.6 -76.5 149.1 26.0 1.1 0.9 43 45 A V E -Ac 9 16A 0 -34,-2.2 -34,-2.8 -2,-0.2 2,-0.4 -1.000 17.7-170.5-144.0 140.8 23.1 0.7 -1.5 44 46 A Y E -Ac 8 17A 50 -28,-2.5 -26,-2.3 -2,-0.3 -36,-0.2 -0.989 1.9-176.4-134.3 124.9 19.7 2.3 -2.0 45 47 A V E -A 7 0A 0 -38,-2.9 -38,-1.7 -2,-0.4 -26,-0.1 -0.890 14.2-164.2-123.1 96.0 17.0 0.9 -4.4 46 48 A P - 0 0 8 0, 0.0 2,-0.5 0, 0.0 -26,-0.4 -0.290 18.2-120.9 -75.0 165.1 13.9 3.1 -4.6 47 49 A L - 0 0 47 -22,-0.1 2,-0.2 -28,-0.1 3,-0.1 -0.936 24.1-130.7-106.3 126.1 10.5 2.2 -6.0 48 50 A F > - 0 0 0 -2,-0.5 3,-2.0 -27,-0.1 20,-0.1 -0.548 36.0 -92.6 -75.9 139.7 9.1 4.2 -8.9 49 51 A S T 3 S+ 0 0 38 1,-0.2 -1,-0.1 -2,-0.2 3,-0.1 -0.148 110.3 19.8 -50.3 139.1 5.6 5.5 -8.6 50 52 A G T 3 S+ 0 0 13 1,-0.3 3,-0.3 12,-0.2 -1,-0.2 0.241 104.8 105.7 84.5 -13.5 2.9 3.2 -10.1 51 53 A H < + 0 0 5 -3,-2.0 -1,-0.3 1,-0.2 -26,-0.1 -0.500 56.9 40.7 -96.0 164.4 5.3 0.1 -10.0 52 54 A G S S+ 0 0 6 -28,-0.5 2,-0.3 1,-0.3 -1,-0.2 0.700 85.4 111.2 76.3 22.1 5.4 -2.9 -7.8 53 55 A T S S- 0 0 42 -3,-0.3 -1,-0.3 2,-0.1 6,-0.1 -0.753 78.3-114.8-117.0 170.0 1.6 -3.6 -7.6 54 56 A V S S+ 0 0 52 -2,-0.3 86,-0.2 1,-0.1 85,-0.1 0.551 98.4 80.2 -79.2 -7.2 -0.5 -6.4 -9.1 55 57 A E > - 0 0 51 1,-0.1 3,-2.0 -5,-0.1 4,-0.4 -0.858 61.7-165.4-108.4 101.2 -2.3 -3.8 -11.3 56 58 A P T >> S+ 0 0 0 0, 0.0 3,-1.2 0, 0.0 4,-0.8 0.767 85.9 69.4 -53.7 -30.0 -0.3 -2.9 -14.5 57 59 A L H 3> S+ 0 0 21 1,-0.2 4,-2.2 2,-0.2 5,-0.3 0.774 83.8 72.5 -61.7 -26.2 -2.5 0.1 -15.1 58 60 A D H <> S+ 0 0 24 -3,-2.0 4,-2.6 1,-0.2 5,-0.5 0.865 92.8 54.9 -53.8 -39.1 -1.0 1.7 -12.0 59 61 A I H <> S+ 0 0 1 -3,-1.2 4,-0.8 -4,-0.4 -1,-0.2 0.926 113.5 41.2 -60.7 -43.7 2.2 2.2 -14.0 60 62 A L H < S+ 0 0 10 -4,-0.8 -2,-0.2 1,-0.2 -1,-0.2 0.779 126.8 30.1 -76.4 -30.7 0.3 4.1 -16.7 61 63 A T H < S+ 0 0 72 -4,-2.2 -2,-0.2 -11,-0.1 -3,-0.2 0.631 126.3 36.6-108.4 -18.6 -2.0 6.2 -14.5 62 64 A K H < S+ 0 0 125 -4,-2.6 2,-0.3 -5,-0.3 -12,-0.2 0.467 112.5 53.9-114.8 -6.3 -0.0 6.8 -11.2 63 65 A G < + 0 0 4 -4,-0.8 -13,-0.1 -5,-0.5 -15,-0.0 -0.920 51.8 163.4-127.2 154.5 3.5 7.2 -12.6 64 66 A N > - 0 0 59 -2,-0.3 4,-2.5 -3,-0.0 3,-0.4 -0.963 51.4 -96.3-159.0 163.8 5.2 9.4 -15.2 65 67 A P H > S+ 0 0 6 0, 0.0 4,-2.0 0, 0.0 5,-0.1 0.798 120.7 54.5 -57.1 -30.5 8.8 10.4 -16.1 66 68 A D H > S+ 0 0 114 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.905 111.3 43.8 -70.1 -41.5 8.6 13.7 -14.2 67 69 A I H > S+ 0 0 60 -3,-0.4 4,-2.4 2,-0.2 5,-0.2 0.933 114.4 50.4 -64.2 -45.9 7.5 11.9 -10.9 68 70 A W H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.841 109.1 51.8 -64.6 -34.6 10.2 9.2 -11.5 69 71 A W H X S+ 0 0 43 -4,-2.0 4,-3.0 -5,-0.2 -1,-0.2 0.930 109.4 49.5 -64.2 -46.5 12.8 11.9 -12.1 70 72 A A H X S+ 0 0 59 -4,-2.0 4,-2.2 1,-0.2 -2,-0.2 0.894 112.7 48.1 -57.7 -40.8 11.8 13.6 -8.8 71 73 A E H X S+ 0 0 50 -4,-2.4 4,-1.8 2,-0.2 -2,-0.2 0.883 111.7 49.4 -69.9 -38.3 12.1 10.2 -7.1 72 74 A S H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.928 112.1 48.3 -62.2 -47.5 15.5 9.5 -8.6 73 75 A S H X S+ 0 0 28 -4,-3.0 4,-2.2 1,-0.2 -2,-0.2 0.881 111.2 50.2 -60.7 -41.8 16.7 13.0 -7.5 74 76 A A H X S+ 0 0 63 -4,-2.2 4,-2.1 -5,-0.2 -1,-0.2 0.855 109.0 52.7 -64.7 -36.0 15.4 12.4 -4.0 75 77 A A H X S+ 0 0 2 -4,-1.8 4,-1.5 2,-0.2 -2,-0.2 0.907 108.8 49.0 -67.2 -44.0 17.2 9.0 -3.9 76 78 A V H X S+ 0 0 4 -4,-2.2 4,-2.8 2,-0.2 3,-0.3 0.930 111.8 49.1 -57.8 -47.6 20.5 10.6 -4.9 77 79 A A H X S+ 0 0 53 -4,-2.2 4,-1.3 1,-0.2 -2,-0.2 0.871 105.7 57.9 -62.6 -39.2 20.1 13.3 -2.2 78 80 A H H < S+ 0 0 70 -4,-2.1 4,-0.3 1,-0.2 -1,-0.2 0.887 114.5 37.9 -55.3 -41.6 19.3 10.6 0.4 79 81 A M H >X S+ 0 0 0 -4,-1.5 4,-2.3 -3,-0.3 3,-1.2 0.861 110.4 56.8 -83.7 -37.9 22.6 9.0 -0.3 80 82 A T H 3< S+ 0 0 53 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.709 101.4 61.1 -68.4 -17.9 24.8 12.1 -0.8 81 83 A A T 3< S+ 0 0 88 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.774 116.4 30.3 -71.0 -25.0 23.7 13.2 2.7 82 84 A K T <4 S+ 0 0 88 -3,-1.2 2,-0.3 -4,-0.3 -2,-0.2 0.813 109.6 59.1-105.2 -39.7 25.3 10.0 4.2 83 85 A Y < - 0 0 18 -4,-2.3 -69,-0.2 1,-0.1 -70,-0.2 -0.761 64.6-136.1-111.1 144.1 28.3 8.9 2.1 84 86 A A S S+ 0 0 93 -71,-0.8 2,-0.4 -72,-0.3 -70,-0.2 0.891 99.1 26.4 -56.5 -42.5 31.7 10.5 1.1 85 87 A K E S-b 14 0A 109 -72,-2.0 -70,-2.7 -6,-0.1 2,-0.4 -0.972 70.4-168.2-127.6 140.6 31.2 9.1 -2.4 86 88 A V E -b 15 0A 2 -2,-0.4 23,-2.2 21,-0.4 24,-0.9 -0.995 2.0-167.5-131.0 133.7 28.0 8.2 -4.3 87 89 A F E -bd 16 110A 12 -72,-2.2 -70,-2.7 -2,-0.4 2,-0.4 -0.876 7.4-157.3-113.1 149.5 27.5 6.3 -7.6 88 90 A V E +bd 17 111A 0 22,-1.4 24,-2.1 -2,-0.3 2,-0.3 -0.979 15.8 170.1-133.7 119.0 24.3 6.2 -9.5 89 91 A F E -bd 18 112A 0 -72,-2.6 -70,-2.4 -2,-0.4 2,-0.3 -0.936 9.4-166.1-126.5 152.6 23.4 3.4 -12.0 90 92 A G E -bd 19 113A 0 22,-1.5 24,-2.9 -2,-0.3 2,-0.5 -0.993 19.1-133.6-143.7 148.2 20.2 2.6 -13.8 91 93 A L E > S- d 0 114A 0 -72,-2.6 3,-2.0 -2,-0.3 2,-0.2 -0.890 70.6 -56.2-100.8 123.2 18.6 -0.2 -15.8 92 94 A S T >> S+ 0 0 18 22,-2.4 4,-1.0 -2,-0.5 3,-0.6 -0.214 140.4 22.2 43.6-102.5 16.9 0.9 -19.0 93 95 A L H >> S+ 0 0 8 1,-0.2 3,-1.3 -2,-0.2 4,-1.1 0.941 127.4 52.5 -51.7 -50.8 14.3 3.5 -17.7 94 96 A G H <> S+ 0 0 0 -3,-2.0 4,-2.2 -74,-1.0 -1,-0.2 0.790 100.3 63.2 -57.2 -31.5 16.4 4.0 -14.6 95 97 A G H <> S+ 0 0 0 -3,-0.6 4,-2.4 2,-0.2 -1,-0.3 0.802 95.4 59.0 -64.4 -32.0 19.5 4.6 -16.7 96 98 A I H + 0 0 106 64,-2.9 4,-1.6 -2,-0.3 65,-0.1 -0.254 59.7 123.3-125.2 43.9 9.9 -3.6 -28.3 125 127 A L H > + 0 0 42 63,-0.2 4,-2.6 2,-0.2 5,-0.2 0.672 67.8 61.8 -81.7 -19.5 8.4 -2.1 -25.1 126 128 A V H > S+ 0 0 53 2,-0.2 4,-2.4 3,-0.2 5,-0.2 0.974 112.1 36.5 -68.7 -55.7 4.8 -2.2 -26.4 127 129 A P H > S+ 0 0 71 0, 0.0 4,-2.4 0, 0.0 -2,-0.2 0.876 118.1 55.0 -59.0 -36.7 4.9 -6.0 -26.7 128 130 A G H X S+ 0 0 22 -4,-1.6 4,-2.1 2,-0.2 -2,-0.2 0.929 109.6 44.4 -60.4 -48.9 7.1 -6.1 -23.6 129 131 A F H X S+ 0 0 2 -4,-2.6 4,-3.0 2,-0.2 5,-0.2 0.925 113.4 50.4 -62.3 -46.0 4.5 -4.1 -21.5 130 132 A L H X S+ 0 0 51 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.905 111.5 47.8 -62.2 -41.6 1.6 -6.2 -22.8 131 133 A K H X S+ 0 0 77 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.887 112.2 50.6 -64.1 -41.1 3.4 -9.5 -22.0 132 134 A Y H X S+ 0 0 45 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.952 111.9 46.7 -59.3 -50.5 4.2 -8.1 -18.5 133 135 A A H X S+ 0 0 2 -4,-3.0 4,-2.9 1,-0.2 5,-0.2 0.903 110.3 53.1 -59.7 -44.3 0.5 -7.1 -18.0 134 136 A E H X S+ 0 0 123 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.885 110.5 47.6 -58.4 -41.9 -0.7 -10.5 -19.2 135 137 A Y H X S+ 0 0 148 -4,-2.0 4,-1.4 2,-0.2 -1,-0.2 0.884 112.5 49.2 -65.6 -40.9 1.6 -12.3 -16.7 136 138 A M H X S+ 0 0 7 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.894 110.7 49.8 -66.8 -41.6 0.4 -10.0 -13.9 137 139 A N H X>S+ 0 0 6 -4,-2.9 5,-2.2 1,-0.2 4,-0.8 0.865 108.6 53.2 -63.5 -37.9 -3.2 -10.6 -14.7 138 140 A R H <5S+ 0 0 105 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.815 110.5 48.2 -67.5 -31.9 -2.6 -14.3 -14.8 139 141 A L H <5S+ 0 0 94 -4,-1.4 -2,-0.2 1,-0.2 -1,-0.2 0.903 115.8 42.5 -69.3 -44.4 -1.1 -14.1 -11.3 140 142 A A H <5S- 0 0 50 -4,-2.2 -2,-0.2 -86,-0.2 -1,-0.2 0.465 107.6-121.3 -84.4 -3.7 -3.9 -12.0 -9.9 141 143 A G T <5 + 0 0 74 -4,-0.8 2,-0.2 1,-0.2 -3,-0.2 0.796 66.4 142.4 64.6 30.3 -6.7 -14.0 -11.5 142 144 A K < - 0 0 50 -5,-2.2 -1,-0.2 -6,-0.2 3,-0.1 -0.675 53.0-103.5-104.7 156.4 -7.9 -10.9 -13.3 143 145 A S - 0 0 99 -2,-0.2 -1,-0.1 1,-0.1 2,-0.0 -0.266 50.3 -77.7 -74.8 163.9 -9.2 -10.4 -16.8 144 146 A D - 0 0 94 1,-0.1 -1,-0.1 -7,-0.0 3,-0.1 -0.326 36.5-173.1 -66.1 139.4 -7.2 -8.9 -19.7 145 147 A E > + 0 0 23 -15,-0.1 4,-2.7 1,-0.1 3,-0.2 0.081 41.8 125.3-118.9 21.4 -6.8 -5.1 -19.7 146 148 A S H > S+ 0 0 39 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.847 73.8 50.0 -55.7 -41.8 -5.1 -4.7 -23.1 147 149 A T H > S+ 0 0 118 2,-0.2 4,-0.8 1,-0.2 -1,-0.2 0.917 113.4 45.8 -65.2 -43.8 -7.6 -2.1 -24.5 148 150 A Q H >> S+ 0 0 105 -3,-0.2 3,-0.8 1,-0.2 4,-0.6 0.912 113.3 51.3 -60.5 -44.4 -7.4 0.0 -21.4 149 151 A I H >X S+ 0 0 2 -4,-2.7 4,-3.2 1,-0.2 3,-1.3 0.886 103.9 57.2 -61.0 -40.7 -3.6 -0.3 -21.5 150 152 A L H 3< S+ 0 0 85 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.667 95.9 64.1 -71.1 -17.1 -3.5 0.8 -25.2 151 153 A A H << S+ 0 0 81 -4,-0.8 -1,-0.3 -3,-0.8 -2,-0.2 0.752 121.3 20.6 -70.9 -26.1 -5.3 4.1 -24.4 152 154 A Y H S+ 0 0 74 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.908 115.1 48.7 -57.9 -39.5 1.7 4.9 -26.6 155 157 A G H > S+ 0 0 48 -3,-0.3 4,-2.0 2,-0.2 -2,-0.2 0.880 112.2 46.2 -66.8 -41.7 1.4 8.2 -24.7 156 158 A Q H X S+ 0 0 15 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.895 112.2 50.6 -71.2 -39.0 3.6 7.1 -21.8 157 159 A L H X S+ 0 0 10 -4,-2.6 4,-2.5 -5,-0.2 -2,-0.2 0.903 111.2 49.9 -61.6 -40.8 6.2 5.6 -24.0 158 160 A A H X S+ 0 0 54 -4,-2.0 4,-2.6 -5,-0.3 -2,-0.2 0.889 109.3 51.7 -62.0 -41.1 6.2 8.9 -26.0 159 161 A A H X S+ 0 0 34 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.883 110.5 48.3 -63.4 -40.1 6.6 10.8 -22.7 160 162 A I H X S+ 0 0 14 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.927 112.4 47.8 -65.5 -47.7 9.6 8.6 -21.7 161 163 A D H X S+ 0 0 52 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.910 111.1 52.2 -56.7 -44.6 11.2 9.1 -25.1 162 164 A Q H X S+ 0 0 137 -4,-2.6 4,-1.2 2,-0.2 -2,-0.2 0.923 111.4 45.7 -59.5 -47.2 10.6 12.9 -24.8 163 165 A F H X S+ 0 0 24 -4,-2.3 4,-1.7 1,-0.2 3,-0.3 0.923 112.7 52.8 -59.1 -45.4 12.3 13.0 -21.4 164 166 A A H X S+ 0 0 2 -4,-2.7 4,-3.0 1,-0.2 -2,-0.2 0.845 101.4 57.6 -61.4 -40.2 15.1 10.8 -22.8 165 167 A T H X S+ 0 0 68 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.862 106.2 50.6 -63.8 -34.3 15.8 13.1 -25.8 166 168 A T H X S+ 0 0 71 -4,-1.2 4,-1.0 -3,-0.3 -1,-0.2 0.927 111.5 47.6 -65.9 -44.6 16.5 16.0 -23.4 167 169 A V H >< S+ 0 0 0 -4,-1.7 3,-0.7 1,-0.2 -2,-0.2 0.918 111.3 52.0 -59.8 -43.3 18.8 13.9 -21.4 168 170 A A H >< S+ 0 0 15 -4,-3.0 3,-1.5 1,-0.2 -2,-0.2 0.905 106.5 52.5 -60.6 -43.0 20.5 12.8 -24.7 169 171 A A H 3< S+ 0 0 71 -4,-2.3 3,-0.3 1,-0.3 -1,-0.2 0.696 109.1 51.6 -66.6 -21.2 21.0 16.4 -25.8 170 172 A D T X< S+ 0 0 50 -4,-1.0 3,-2.0 -3,-0.7 4,-0.3 0.237 73.1 107.8 -99.7 11.3 22.7 17.2 -22.4 171 173 A L G X + 0 0 2 -3,-1.5 3,-1.3 1,-0.3 32,-0.3 0.786 69.5 68.4 -61.9 -26.2 25.2 14.3 -22.6 172 174 A N G 3 S+ 0 0 69 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.739 89.9 64.9 -59.9 -24.8 27.9 16.9 -23.2 173 175 A L G < S+ 0 0 74 -3,-2.0 2,-0.5 29,-0.0 -1,-0.2 0.669 76.4 105.0 -72.4 -19.0 27.4 18.1 -19.6 174 176 A V < + 0 0 0 -3,-1.3 29,-0.3 -4,-0.3 -71,-0.1 -0.538 32.6 160.5 -72.3 115.7 28.6 14.8 -18.1 175 177 A K + 0 0 109 -2,-0.5 30,-1.9 -73,-0.3 -1,-0.2 0.615 45.8 94.4-103.8 -20.8 32.1 15.2 -16.7 176 178 A Q S S- 0 0 31 28,-0.2 30,-0.3 -74,-0.2 -66,-0.2 -0.296 91.5 -87.4 -72.4 154.5 32.1 12.1 -14.4 177 179 A P - 0 0 39 0, 0.0 -66,-1.5 0, 0.0 2,-0.4 -0.405 52.5-151.5 -51.5 136.0 33.5 8.7 -15.3 178 180 A T E -ef 111 207A 0 28,-2.7 30,-3.1 -68,-0.2 2,-0.4 -0.973 10.3-151.8-126.1 133.3 30.6 6.9 -16.9 179 181 A F E -ef 112 208A 0 -68,-2.7 -66,-2.3 -2,-0.4 2,-0.4 -0.866 10.5-171.9-100.9 132.7 29.9 3.1 -17.1 180 182 A I E +ef 113 209A 1 28,-3.0 30,-3.3 -2,-0.4 2,-0.4 -0.969 5.9 176.1-126.5 116.9 28.0 1.6 -20.0 181 183 A G E -ef 114 210A 0 -68,-2.3 -66,-3.2 -2,-0.4 -65,-0.4 -0.973 7.9-177.8-115.5 132.9 26.8 -2.0 -19.9 182 184 A Q E - f 0 211A 1 28,-2.2 30,-2.6 -2,-0.4 2,-0.2 -0.992 26.7-123.0-137.0 132.1 24.7 -3.4 -22.8 183 185 A A E > - f 0 212A 1 -2,-0.4 3,-0.7 34,-0.2 30,-0.2 -0.482 15.1-149.5 -68.6 136.1 23.1 -6.8 -23.5 184 186 A G T 3 S+ 0 0 19 28,-2.8 32,-0.2 1,-0.2 29,-0.1 0.511 96.2 40.5 -88.8 -9.0 24.2 -8.3 -26.8 185 187 A Q T 3 S+ 0 0 126 30,-2.7 2,-0.6 27,-0.3 32,-0.3 -0.346 82.5 168.0-127.7 50.8 21.0 -10.2 -27.4 186 188 A D < - 0 0 27 -3,-0.7 5,-0.3 30,-0.2 30,-0.1 -0.566 16.4-179.7 -79.4 114.1 18.7 -7.4 -26.3 187 189 A E S S+ 0 0 87 -2,-0.6 -1,-0.2 1,-0.1 3,-0.1 0.517 77.8 45.7 -88.2 -10.2 15.1 -8.1 -27.3 188 190 A L S S+ 0 0 34 1,-0.2 -64,-2.9 -65,-0.1 2,-0.3 0.794 114.3 27.7-107.8 -39.1 13.6 -4.9 -25.8 189 191 A V S S- 0 0 24 -66,-0.2 2,-1.1 -65,-0.1 -1,-0.2 -0.895 85.3 -99.6-126.0 158.4 15.9 -2.0 -26.9 190 192 A D > - 0 0 26 -68,-0.5 3,-1.9 -2,-0.3 4,-0.3 -0.642 31.2-163.3 -77.6 98.4 18.3 -1.4 -29.8 191 193 A G T > S+ 0 0 9 -2,-1.1 3,-1.7 -5,-0.3 4,-0.4 0.726 80.2 74.9 -55.7 -27.1 21.7 -2.2 -28.3 192 194 A R T >> S+ 0 0 170 1,-0.3 3,-1.3 2,-0.2 4,-0.7 0.793 82.7 68.4 -55.8 -31.2 23.5 -0.3 -31.2 193 195 A L H <> S+ 0 0 22 -3,-1.9 4,-2.3 1,-0.3 -1,-0.3 0.723 82.1 73.9 -65.9 -20.8 22.5 3.0 -29.6 194 196 A A H <> S+ 0 0 0 -3,-1.7 4,-2.5 -4,-0.3 -1,-0.3 0.843 92.9 55.4 -59.1 -32.9 24.8 2.3 -26.7 195 197 A Y H <> S+ 0 0 88 -3,-1.3 4,-2.1 -4,-0.4 -1,-0.2 0.858 107.4 48.6 -66.8 -35.9 27.7 3.1 -29.1 196 198 A Q H X S+ 0 0 116 -4,-0.7 4,-1.7 -3,-0.2 -2,-0.2 0.869 109.8 52.1 -70.7 -38.1 26.0 6.5 -29.8 197 199 A L H X S+ 0 0 0 -4,-2.3 4,-1.0 2,-0.2 3,-0.4 0.957 110.4 48.7 -57.6 -52.4 25.7 7.0 -26.0 198 200 A R H >< S+ 0 0 88 -4,-2.5 3,-0.8 1,-0.2 -2,-0.2 0.919 113.3 46.8 -51.2 -50.7 29.4 6.3 -25.6 199 201 A D H 3< S+ 0 0 99 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.734 106.8 57.8 -69.4 -25.4 30.4 8.6 -28.5 200 202 A A H 3< S+ 0 0 34 -4,-1.7 2,-2.2 -3,-0.4 3,-0.2 0.679 83.2 85.5 -76.6 -19.1 28.1 11.5 -27.2 201 203 A L X< + 0 0 8 -4,-1.0 3,-0.9 -3,-0.8 -1,-0.2 -0.337 51.9 152.8 -82.0 60.6 30.0 11.5 -23.8 202 204 A I T 3 S+ 0 0 122 -2,-2.2 -1,-0.2 1,-0.3 -30,-0.1 0.686 70.1 39.1 -70.4 -21.2 32.6 13.9 -25.2 203 205 A N T 3 S+ 0 0 72 -32,-0.3 -1,-0.3 -29,-0.3 2,-0.1 0.411 82.7 121.7-110.1 0.4 33.5 15.5 -21.8 204 206 A A < - 0 0 16 -3,-0.9 -28,-0.2 1,-0.1 -29,-0.2 -0.414 68.7-128.0 -65.0 137.9 33.3 12.4 -19.5 205 207 A A S S- 0 0 77 -30,-1.9 2,-0.3 1,-0.2 -1,-0.1 0.851 88.7 -14.7 -56.0 -37.2 36.6 11.8 -17.6 206 208 A R - 0 0 97 -30,-0.3 -28,-2.7 -31,-0.1 2,-0.5 -0.963 58.6-141.2-158.7 156.9 36.3 8.2 -19.0 207 209 A V E -f 178 0A 46 -2,-0.3 2,-0.9 -30,-0.2 -28,-0.2 -0.965 12.3-161.6-123.8 113.3 33.8 5.9 -20.5 208 210 A D E -f 179 0A 21 -30,-3.1 -28,-3.0 -2,-0.5 2,-0.5 -0.825 17.2-169.8 -98.3 100.7 33.9 2.3 -19.4 209 211 A F E +f 180 0A 49 -2,-0.9 2,-0.4 -30,-0.2 -28,-0.2 -0.813 8.8 179.1-103.9 126.3 32.0 0.3 -22.0 210 212 A H E -f 181 0A 51 -30,-3.3 -28,-2.2 -2,-0.5 2,-0.5 -0.990 12.6-161.3-130.8 132.9 31.0 -3.3 -21.7 211 213 A W E -f 182 0A 78 -2,-0.4 2,-0.9 -30,-0.2 -28,-0.2 -0.941 9.9-151.8-111.5 126.7 29.1 -5.6 -24.1 212 214 A Y E > -f 183 0A 17 -30,-2.6 -28,-2.8 -2,-0.5 3,-1.4 -0.816 17.1-157.0-103.6 94.9 27.5 -8.8 -22.7 213 215 A D T 3 S+ 0 0 124 -2,-0.9 -1,-0.2 1,-0.3 11,-0.0 0.735 78.2 21.0 -48.3 -53.7 27.6 -11.0 -25.8 214 216 A D T 3 S+ 0 0 79 -30,-0.1 -1,-0.3 -29,-0.1 2,-0.2 0.324 96.7 118.0-102.7 6.8 24.9 -13.6 -25.3 215 217 A A < - 0 0 3 -3,-1.4 -30,-2.7 -33,-0.1 4,-0.1 -0.496 55.5-134.4 -88.7 143.6 22.7 -11.9 -22.7 216 218 A K - 0 0 137 -2,-0.2 -30,-0.2 -32,-0.2 8,-0.1 -0.186 47.7 -75.6 -78.4-179.5 19.1 -10.8 -23.0 217 219 A H S S+ 0 0 6 -32,-0.3 2,-2.2 1,-0.2 -34,-0.2 0.823 116.3 65.1 -52.8 -49.5 18.0 -7.3 -21.8 218 220 A V >> + 0 0 45 1,-0.2 4,-2.3 2,-0.1 3,-2.1 -0.436 57.4 166.7 -86.4 73.8 17.9 -7.5 -18.0 219 221 A I T 34 + 0 0 0 -2,-2.2 9,-0.3 1,-0.3 -1,-0.2 0.618 68.4 67.5 -65.9 -14.2 21.6 -8.0 -17.4 220 222 A T T 34 S+ 0 0 0 -3,-0.1 -188,-0.3 1,-0.1 -1,-0.3 0.650 117.8 21.8 -75.6 -15.9 21.3 -7.4 -13.7 221 223 A V T <4 S+ 0 0 61 -3,-2.1 -2,-0.2 -190,-0.1 -1,-0.1 0.677 111.8 70.5-121.3 -34.1 19.3 -10.6 -13.3 222 224 A N S >< S- 0 0 39 -4,-2.3 3,-2.3 -6,-0.1 4,-0.3 0.115 107.0 -61.3 -80.0-165.2 20.1 -13.0 -16.2 223 225 A S T 3 S+ 0 0 103 1,-0.3 3,-0.4 2,-0.1 4,-0.3 0.689 129.2 60.2 -55.0 -24.0 23.3 -14.9 -17.1 224 226 A A T 3> S+ 0 0 8 1,-0.2 4,-2.8 -8,-0.1 -1,-0.3 0.537 76.3 94.9 -80.2 -7.7 25.4 -11.7 -17.4 225 227 A H H <> S+ 0 0 29 -3,-2.3 4,-2.9 1,-0.2 5,-0.2 0.859 81.6 50.1 -64.5 -38.4 24.9 -10.5 -13.8 226 228 A H H > S+ 0 0 112 -3,-0.4 4,-2.2 -4,-0.3 -1,-0.2 0.940 115.3 44.8 -61.5 -45.8 28.1 -12.0 -12.3 227 229 A A H > S+ 0 0 39 -4,-0.3 4,-2.3 2,-0.2 -2,-0.2 0.923 114.2 49.6 -61.8 -46.1 30.1 -10.4 -15.1 228 230 A L H X S+ 0 0 0 -4,-2.8 4,-2.7 -9,-0.3 5,-0.2 0.911 109.5 51.1 -59.4 -46.5 28.3 -7.1 -14.8 229 231 A E H X S+ 0 0 9 -4,-2.9 4,-2.6 1,-0.2 -1,-0.2 0.924 110.9 48.5 -57.8 -46.5 28.7 -7.0 -11.0 230 232 A E H X S+ 0 0 134 -4,-2.2 4,-2.5 1,-0.2 -1,-0.2 0.904 113.6 46.9 -59.6 -43.6 32.5 -7.6 -11.4 231 233 A D H X S+ 0 0 39 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.874 112.8 48.8 -69.0 -39.4 32.8 -4.9 -14.1 232 234 A V H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.924 112.8 47.9 -66.0 -44.1 30.7 -2.4 -12.1 233 235 A I H X S+ 0 0 33 -4,-2.6 4,-2.4 -5,-0.2 -2,-0.2 0.924 111.3 50.1 -64.4 -42.9 32.8 -3.0 -8.9 234 236 A A H X S+ 0 0 56 -4,-2.5 4,-1.6 1,-0.2 -1,-0.2 0.910 110.3 51.6 -59.4 -43.3 36.1 -2.7 -10.9 235 237 A F H < S+ 0 0 7 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.925 110.8 47.4 -56.9 -48.2 34.7 0.6 -12.3 236 238 A M H < S+ 0 0 12 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.878 107.4 55.8 -64.5 -38.1 33.9 1.9 -8.8 237 239 A Q H < 0 0 90 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.838 360.0 360.0 -65.2 -31.6 37.4 0.9 -7.5 238 240 A Q < 0 0 175 -4,-1.6 -1,-0.3 -3,-0.2 -2,-0.2 0.791 360.0 360.0 -60.9 360.0 39.0 3.0 -10.2