==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 07-APR-09 3GZJ . COMPND 2 MOLECULE: POLYNEURIDINE-ALDEHYDE ESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RAUVOLFIA SERPENTINA; . AUTHOR L.YANG,M.HILL,M.WANG,S.PANJIKAR,J.STOECKIGT . 1270 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 51704.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 870 68.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 162 12.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 40 3.1 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 0.1 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 . 70 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 198 15.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 333 26.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 23 1.8 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 7 2 6 9 2 2 7 8 4 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 8 12 0 5 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 . 4 1 1 0 3 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 ANTIPARALLEL BRIDGES PER LADDER . 0 5 0 0 5 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 10 A Q 0 0 170 0, 0.0 2,-0.3 0, 0.0 28,-0.2 0.000 360.0 360.0 360.0 132.6 -38.9 10.0 25.1 2 11 A K - 0 0 70 28,-0.1 28,-2.2 68,-0.0 2,-0.6 -0.893 360.0-122.3-125.5 162.0 -37.0 7.2 26.7 3 12 A H E -ab 30 72A 12 68,-0.7 70,-2.4 -2,-0.3 2,-0.4 -0.942 24.4-163.6-110.7 108.4 -38.2 4.4 29.1 4 13 A F E -ab 31 73A 0 26,-2.3 28,-2.5 -2,-0.6 2,-0.6 -0.769 3.5-161.5 -84.4 123.4 -36.3 4.3 32.5 5 14 A V E -ab 32 74A 0 68,-3.2 70,-2.0 -2,-0.4 2,-0.5 -0.957 14.4-155.0-105.8 120.3 -36.6 1.2 34.6 6 15 A L E -ab 33 75A 0 26,-3.6 28,-1.5 -2,-0.6 2,-0.5 -0.835 8.0-165.5-108.0 129.6 -35.6 1.9 38.2 7 16 A V E - b 0 76A 0 68,-3.1 70,-1.3 -2,-0.5 73,-0.1 -0.952 8.5-146.9-124.0 115.0 -34.3 -0.7 40.6 8 17 A H - 0 0 1 -2,-0.5 3,-0.1 26,-0.5 6,-0.1 -0.202 18.1-116.5 -71.7 158.1 -34.0 -0.3 44.3 9 18 A G > - 0 0 0 1,-0.2 3,-1.1 4,-0.1 -1,-0.1 0.035 53.2 -51.8 -79.6-165.3 -31.4 -1.8 46.6 10 19 A G T 3 S+ 0 0 11 1,-0.2 -1,-0.2 166,-0.1 3,-0.1 -0.352 121.7 13.1 -73.1 149.4 -31.9 -4.3 49.5 11 20 A C T 3 S+ 0 0 4 1,-0.2 163,-0.5 164,-0.2 -1,-0.2 0.593 115.1 85.4 65.4 7.1 -34.4 -3.6 52.2 12 21 A L < - 0 0 3 -3,-1.1 28,-0.9 161,-0.2 2,-0.3 -0.259 59.7-154.6-115.1-156.5 -36.0 -0.8 50.1 13 22 A G > - 0 0 0 26,-0.2 3,-2.3 -3,-0.1 4,-0.3 -0.996 42.2 -67.9-170.3-172.3 -38.6 -0.6 47.4 14 23 A A G > S+ 0 0 4 -2,-0.3 3,-1.6 1,-0.3 21,-0.1 0.758 114.6 75.7 -54.0 -23.8 -40.1 1.1 44.4 15 24 A W G > S+ 0 0 1 1,-0.3 3,-1.2 2,-0.1 -1,-0.3 0.632 75.1 74.3 -67.5 -14.7 -41.1 3.9 46.8 16 25 A I G X S+ 0 0 0 -3,-2.3 3,-0.6 1,-0.3 -1,-0.3 0.781 90.4 59.4 -69.4 -24.5 -37.6 5.3 47.0 17 26 A W G <> S+ 0 0 0 -3,-1.6 4,-3.3 -4,-0.3 -1,-0.3 0.161 70.4 108.0 -86.2 15.7 -38.0 6.8 43.5 18 27 A Y G <4 S+ 0 0 3 -3,-1.2 -1,-0.2 1,-0.2 914,-0.2 0.819 82.3 44.4 -73.1 -24.3 -41.0 8.8 44.5 19 28 A K T <> S+ 0 0 54 -3,-0.6 4,-0.6 -4,-0.1 -1,-0.2 0.801 120.1 40.8 -87.9 -31.7 -39.0 12.1 44.2 20 29 A L H > S+ 0 0 0 -4,-0.2 4,-2.0 2,-0.2 5,-0.3 0.841 102.4 65.6 -89.0 -42.4 -37.2 11.1 40.9 21 30 A K H X S+ 0 0 34 -4,-3.3 4,-1.9 1,-0.2 5,-0.2 0.944 101.7 49.2 -46.6 -51.2 -40.1 9.5 38.9 22 31 A P H > S+ 0 0 17 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.950 110.1 54.0 -52.9 -42.2 -42.1 12.8 38.7 23 32 A L H X S+ 0 0 23 -4,-0.6 4,-0.7 1,-0.3 -2,-0.2 0.849 108.1 46.0 -63.0 -46.0 -39.0 14.6 37.5 24 33 A L H <>S+ 0 0 0 -4,-2.0 5,-1.8 1,-0.2 -1,-0.3 0.843 114.6 49.6 -64.8 -35.1 -38.2 12.2 34.6 25 34 A E H ><5S+ 0 0 72 -4,-1.9 3,-1.4 -5,-0.3 -2,-0.2 0.860 104.8 56.2 -73.9 -35.3 -41.9 12.4 33.6 26 35 A S H 3<5S+ 0 0 102 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.631 105.3 53.8 -72.0 -13.0 -42.1 16.2 33.7 27 36 A A T 3<5S- 0 0 52 -4,-0.7 -1,-0.3 -3,-0.2 -2,-0.2 0.414 131.7 -99.5 -94.2 -2.9 -39.1 16.1 31.2 28 37 A G T < 5S+ 0 0 38 -3,-1.4 2,-0.3 1,-0.3 -3,-0.2 0.762 76.9 127.9 97.4 29.7 -41.3 13.9 29.0 29 38 A H < - 0 0 24 -5,-1.8 2,-0.3 -28,-0.2 -1,-0.3 -0.784 56.7-114.0-119.4 160.4 -40.2 10.3 29.7 30 39 A K E -a 3 0A 97 -28,-2.2 -26,-2.3 -2,-0.3 2,-0.4 -0.658 33.8-167.5 -87.8 143.3 -41.7 7.0 30.7 31 40 A V E -a 4 0A 9 -2,-0.3 2,-0.4 -28,-0.2 -26,-0.2 -0.999 14.1-170.6-138.8 136.6 -40.7 5.5 34.1 32 41 A T E -a 5 0A 35 -28,-2.5 -26,-3.6 -2,-0.4 2,-0.5 -0.999 2.1-172.0-125.0 125.9 -41.1 2.1 35.7 33 42 A A E -a 6 0A 21 -2,-0.4 2,-0.2 -28,-0.2 -26,-0.1 -0.974 17.2-160.6-116.7 114.5 -40.3 1.7 39.4 34 43 A V - 0 0 13 -28,-1.5 2,-0.5 -2,-0.5 -26,-0.5 -0.624 15.6-139.3 -94.2 146.2 -40.4 -2.0 40.3 35 44 A D - 0 0 30 -2,-0.2 3,-0.1 -22,-0.2 -22,-0.1 -0.961 25.7-140.4 -97.2 126.9 -40.8 -3.7 43.7 36 45 A L > - 0 0 0 -2,-0.5 3,-1.8 1,-0.2 6,-0.2 -0.332 45.9 -63.4 -79.3 162.6 -38.5 -6.8 43.9 37 46 A S T 3 S+ 0 0 1 18,-2.2 -1,-0.2 17,-0.3 3,-0.1 -0.322 123.5 4.0 -58.1 133.8 -39.8 -9.9 45.6 38 47 A A T 3 S+ 0 0 4 1,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.648 108.7 109.0 57.8 30.6 -40.5 -9.3 49.3 39 48 A A S X S- 0 0 4 -3,-1.8 3,-2.3 16,-0.1 -1,-0.2 -0.908 78.7 -13.2-127.2 153.5 -39.6 -5.6 49.1 40 49 A G T 3 S- 0 0 1 -28,-0.9 -27,-0.1 -2,-0.3 897,-0.1 -0.293 129.4 -27.0 57.1-134.7 -42.0 -2.6 49.3 41 50 A I T 3 S+ 0 0 40 895,-0.2 -1,-0.3 897,-0.0 -28,-0.1 0.088 94.5 138.3-100.9 19.0 -45.6 -3.7 49.0 42 51 A N < - 0 0 23 -3,-2.3 -6,-0.1 -6,-0.2 -5,-0.0 -0.534 57.3-132.4 -61.6 131.4 -44.7 -6.9 47.0 43 52 A P S S+ 0 0 75 0, 0.0 -1,-0.1 0, 0.0 -6,-0.1 0.710 74.4 98.8 -66.7 -23.6 -47.0 -9.6 48.5 44 53 A R - 0 0 112 -5,-0.1 2,-0.3 1,-0.1 -6,-0.1 -0.244 69.0-131.7 -62.5 148.0 -44.2 -12.3 48.9 45 54 A R > - 0 0 108 1,-0.1 3,-1.8 -8,-0.0 4,-0.4 -0.748 20.5-115.8 -96.2 151.5 -42.6 -12.8 52.2 46 55 A L G > S+ 0 0 24 -2,-0.3 3,-3.4 1,-0.3 -1,-0.1 0.957 110.0 59.4 -51.5 -53.0 -38.8 -13.0 52.6 47 56 A D G 3 S+ 0 0 91 1,-0.3 -1,-0.3 -3,-0.1 3,-0.1 0.479 99.9 57.6 -67.2 3.1 -38.7 -16.7 53.8 48 57 A E G < S+ 0 0 86 -3,-1.8 2,-0.6 1,-0.1 -1,-0.3 0.422 95.0 74.9-105.2 1.4 -40.4 -17.9 50.6 49 58 A I < + 0 0 4 -3,-3.4 -1,-0.1 -4,-0.4 3,-0.0 -0.902 47.5 152.1-114.1 99.7 -37.6 -16.3 48.4 50 59 A H + 0 0 84 -2,-0.6 2,-0.3 -3,-0.1 -1,-0.1 0.675 56.3 59.4-102.6 -19.3 -34.3 -18.3 48.5 51 60 A T S > S- 0 0 45 1,-0.1 4,-1.7 131,-0.1 128,-0.1 -0.754 75.1-129.8-109.5 158.5 -32.7 -17.6 45.1 52 61 A F H > S+ 0 0 9 -2,-0.3 4,-2.5 2,-0.2 -1,-0.1 0.695 109.5 58.3 -76.9 -28.1 -31.6 -14.3 43.7 53 62 A R H > S+ 0 0 126 2,-0.2 4,-0.5 1,-0.2 -1,-0.2 0.906 106.7 49.5 -65.6 -42.0 -33.4 -14.9 40.4 54 63 A D H >4 S+ 0 0 79 2,-0.2 3,-0.9 1,-0.2 -17,-0.3 0.925 111.8 49.1 -55.5 -51.1 -36.6 -15.3 42.5 55 64 A Y H 3< S+ 0 0 13 -4,-1.7 -18,-2.2 1,-0.2 -2,-0.2 0.920 114.8 43.5 -51.8 -51.7 -35.8 -12.0 44.2 56 65 A S H >X S+ 0 0 0 -4,-2.5 4,-1.6 1,-0.2 3,-1.1 0.440 84.2 107.9 -77.3 -1.1 -35.1 -10.3 40.8 57 66 A E H S+ 0 0 13 0, 0.0 4,-1.1 0, 0.0 -1,-0.3 0.842 108.9 50.0 -67.3 -29.7 -40.4 -8.6 39.1 59 68 A L H <> S+ 0 0 0 -3,-1.1 4,-2.1 2,-0.2 -2,-0.2 0.896 111.1 50.3 -61.9 -41.4 -37.5 -6.8 37.2 60 69 A M H X S+ 0 0 14 -4,-1.6 4,-1.9 1,-0.2 -1,-0.2 0.790 104.9 56.4 -71.3 -33.6 -37.4 -9.7 34.7 61 70 A E H X S+ 0 0 123 -4,-1.9 4,-0.5 -5,-0.2 -1,-0.2 0.863 108.9 48.3 -61.0 -38.4 -41.2 -9.6 34.2 62 71 A V H >< S+ 0 0 26 -4,-1.1 3,-1.2 1,-0.2 -2,-0.2 0.949 110.5 49.6 -68.3 -45.2 -40.7 -5.9 33.1 63 72 A M H >< S+ 0 0 1 -4,-2.1 3,-1.1 1,-0.3 -2,-0.2 0.798 105.2 57.2 -66.1 -36.4 -37.8 -6.7 30.7 64 73 A A H 3< S+ 0 0 62 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.700 105.0 54.6 -65.2 -19.3 -39.7 -9.5 29.0 65 74 A S T << S+ 0 0 85 -3,-1.2 -1,-0.2 -4,-0.5 -2,-0.2 0.230 73.4 117.2-102.9 12.1 -42.5 -6.9 28.2 66 75 A I S < S- 0 0 12 -3,-1.1 6,-0.0 1,-0.1 -3,-0.0 -0.704 74.9-116.3 -76.7 121.2 -40.3 -4.4 26.4 67 76 A P > - 0 0 59 0, 0.0 3,-1.4 0, 0.0 -2,-0.1 -0.268 21.9-109.4 -60.2 155.8 -41.8 -4.3 22.9 68 77 A P T 3 S+ 0 0 129 0, 0.0 -2,-0.1 0, 0.0 -3,-0.0 0.835 118.7 55.4 -48.2 -39.7 -39.4 -5.5 20.1 69 78 A D T 3 S+ 0 0 160 2,-0.0 2,-0.1 0, 0.0 -3,-0.0 0.757 103.0 73.2 -68.3 -23.2 -39.2 -2.0 18.8 70 79 A E < - 0 0 44 -3,-1.4 2,-0.3 -68,-0.0 -4,-0.1 -0.388 52.8-163.1-105.1 162.0 -38.0 -0.5 22.2 71 80 A K - 0 0 121 -2,-0.1 -68,-0.7 24,-0.0 2,-0.3 -0.971 13.7-145.4-131.9 158.8 -35.1 -0.1 24.6 72 81 A V E -bc 3 95A 0 22,-2.4 24,-1.9 -2,-0.3 25,-0.7 -0.871 11.2-134.8-117.7 151.4 -34.9 0.9 28.3 73 82 A V E -bc 4 97A 2 -70,-2.4 -68,-3.2 -2,-0.3 2,-0.4 -0.912 27.3-151.4 -93.7 129.5 -32.4 2.8 30.4 74 83 A L E -bc 5 98A 0 23,-1.8 25,-3.2 -2,-0.5 2,-0.4 -0.884 12.3-171.5-102.4 140.2 -31.9 1.0 33.7 75 84 A L E +bc 6 99A 0 -70,-2.0 -68,-3.1 -2,-0.4 2,-0.3 -0.999 13.2 170.1-124.5 124.1 -30.9 2.8 37.0 76 85 A G E -bc 7 100A 0 23,-2.3 25,-2.9 -2,-0.4 2,-0.3 -0.952 13.9-160.4-129.2 156.5 -30.0 0.7 40.0 77 86 A H E > - c 0 101A 6 -70,-1.3 3,-2.8 -2,-0.3 26,-0.2 -0.961 55.9 -24.8-136.7 153.1 -28.4 1.6 43.3 78 87 A S E > S+ c 0 103A 43 24,-2.0 3,-2.1 23,-0.8 26,-0.9 -0.134 137.8 2.3 48.4-133.0 -26.6 -0.5 45.9 79 88 A F T >> S+ 0 0 5 1,-0.3 3,-1.0 2,-0.2 4,-0.7 0.635 119.4 82.8 -54.5 -16.3 -27.7 -4.2 45.7 80 89 A G H X> S+ 0 0 1 -3,-2.8 4,-2.4 1,-0.2 3,-1.0 0.858 74.6 71.9 -57.8 -33.1 -29.8 -3.1 42.7 81 90 A G H <> S+ 0 0 0 -3,-2.1 4,-2.5 1,-0.3 -1,-0.2 0.848 91.0 57.9 -50.9 -37.2 -26.7 -3.3 40.6 82 91 A M H <> S+ 0 0 1 -3,-1.0 4,-1.6 -4,-0.3 -1,-0.3 0.884 106.9 46.9 -63.0 -33.8 -26.9 -7.1 40.8 83 92 A S H < + 0 0 58 -4,-3.0 3,-1.9 -5,-0.2 4,-0.2 -0.380 68.0 152.9-132.6 56.2 -31.9 -9.1 27.8 92 101 A P G > S+ 0 0 11 0, 0.0 3,-1.1 0, 0.0 -1,-0.1 0.864 75.5 51.3 -61.5 -38.5 -28.8 -7.3 26.6 93 102 A E G 3 S+ 0 0 104 1,-0.2 -5,-0.1 104,-0.1 -2,-0.0 0.499 100.4 64.1 -72.3 -9.0 -30.3 -5.9 23.5 94 103 A K G < S+ 0 0 23 -3,-1.9 -22,-2.4 -23,-0.1 2,-0.5 0.404 93.8 72.8 -96.3 0.5 -33.4 -4.4 25.4 95 104 A I E < -c 72 0A 6 -3,-1.1 103,-0.2 -4,-0.2 -22,-0.2 -0.977 53.8-174.5-123.5 120.6 -31.1 -2.1 27.3 96 105 A S E S- 0 0 47 -24,-1.9 102,-0.4 -2,-0.5 2,-0.3 0.894 81.4 -2.6 -79.4 -44.8 -29.5 1.0 25.7 97 106 A V E -c 73 0A 7 -25,-0.7 -23,-1.8 100,-0.1 2,-0.5 -0.984 64.1-143.8-144.8 136.0 -27.4 1.9 28.8 98 107 A A E -cd 74 199A 0 100,-2.2 102,-3.5 -2,-0.3 2,-0.5 -0.937 20.9-155.6 -99.0 123.0 -27.3 0.3 32.3 99 108 A V E -cd 75 200A 0 -25,-3.2 -23,-2.3 -2,-0.5 2,-0.6 -0.894 9.7-170.2-109.6 124.6 -26.8 2.9 35.0 100 109 A F E -cd 76 201A 0 100,-2.1 102,-2.3 -2,-0.5 2,-0.6 -0.956 1.8-170.5-115.2 112.8 -25.3 2.0 38.4 101 110 A M E S-cd 77 202A 1 -25,-2.9 -23,-0.8 -2,-0.6 102,-0.2 -0.930 77.6 -28.6-107.7 121.6 -25.5 4.7 41.0 102 111 A S E S+ 0 0 0 100,-2.0 -24,-2.0 -2,-0.6 2,-0.3 0.895 113.5 127.5 34.2 59.4 -23.4 3.8 44.0 103 112 A A E -c 78 0A 0 -26,-0.2 2,-0.3 -3,-0.2 -1,-0.2 -0.908 69.4 -97.9-135.8 157.0 -24.0 0.2 43.1 104 113 A M - 0 0 22 -26,-0.9 -3,-0.1 -2,-0.3 111,-0.1 -0.654 33.3-152.3 -77.2 139.1 -21.9 -2.9 42.6 105 114 A M - 0 0 1 -2,-0.3 -23,-0.1 -21,-0.1 -24,-0.0 -0.960 17.0-131.8-115.0 113.2 -21.3 -3.5 38.9 106 115 A P - 0 0 3 0, 0.0 6,-0.1 0, 0.0 5,-0.1 -0.224 10.9-144.2 -68.3 164.6 -20.7 -7.2 38.2 107 116 A D > - 0 0 28 4,-0.2 3,-1.9 3,-0.2 82,-0.2 -0.999 11.0-141.6-131.3 122.3 -17.8 -8.4 36.0 108 117 A P T 3 S+ 0 0 6 0, 0.0 83,-0.1 0, 0.0 626,-0.1 0.592 100.2 67.6 -54.5 -17.8 -18.2 -11.4 33.7 109 118 A N T 3 S+ 0 0 6 624,-0.1 625,-0.7 81,-0.1 2,-0.3 0.617 99.8 48.3 -82.4 -12.3 -14.7 -12.4 34.7 110 119 A H S < S- 0 0 10 -3,-1.9 79,-0.3 623,-0.2 -3,-0.2 -0.839 93.3 -85.8-125.9 160.6 -15.5 -13.3 38.4 111 120 A S > - 0 0 51 -2,-0.3 3,-1.4 619,-0.1 -4,-0.2 -0.193 46.4-110.6 -52.8 153.1 -18.1 -15.3 40.5 112 121 A L T 3 S+ 0 0 8 71,-0.5 4,-0.2 74,-0.3 72,-0.2 0.668 118.3 59.9 -66.1 -15.2 -21.2 -13.3 41.2 113 122 A T T >> S+ 0 0 6 70,-0.2 4,-2.1 1,-0.2 3,-1.2 0.603 77.7 97.6 -85.4 -9.2 -20.2 -13.2 44.9 114 123 A Y H <> S+ 0 0 25 -3,-1.4 4,-2.8 1,-0.3 5,-0.2 0.831 78.4 50.9 -53.4 -45.5 -16.9 -11.3 44.1 115 124 A P H 3> S+ 0 0 9 0, 0.0 4,-1.5 0, 0.0 -1,-0.3 0.825 112.0 51.5 -62.1 -25.3 -18.1 -7.7 44.8 116 125 A F H <> S+ 0 0 18 -3,-1.2 4,-2.0 2,-0.2 -2,-0.2 0.931 109.1 48.2 -75.3 -45.8 -19.3 -9.1 48.2 117 126 A E H X S+ 0 0 82 -4,-2.1 4,-1.7 1,-0.2 -3,-0.1 0.928 112.5 49.3 -55.2 -49.2 -15.9 -10.7 48.9 118 127 A K H X S+ 0 0 33 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.854 107.3 55.4 -61.9 -35.8 -14.2 -7.5 48.0 119 128 A Y H X S+ 0 0 48 -4,-1.5 4,-1.9 -5,-0.2 -1,-0.2 0.906 107.6 48.5 -64.4 -38.2 -16.6 -5.5 50.3 120 129 A N H < S+ 0 0 30 -4,-2.0 258,-0.2 1,-0.2 -1,-0.2 0.858 112.2 50.7 -67.7 -35.0 -15.6 -7.6 53.2 121 130 A E H < S+ 0 0 93 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.895 119.3 35.3 -61.0 -44.9 -11.9 -7.1 52.3 122 131 A K H < S+ 0 0 89 -4,-2.3 -2,-0.2 -5,-0.1 -1,-0.2 0.584 113.3 58.4 -92.6 -15.8 -12.3 -3.3 52.1 123 132 A C S < S- 0 0 8 -4,-1.9 4,-0.0 252,-0.2 87,-0.0 -0.887 84.0-106.5-121.3 151.5 -14.8 -2.6 54.9 124 133 A P > - 0 0 47 0, 0.0 3,-1.1 0, 0.0 4,-0.1 -0.278 31.0-116.1 -69.2 159.3 -14.8 -3.2 58.7 125 134 A A T 3 S+ 0 0 7 1,-0.3 3,-0.3 2,-0.1 258,-0.3 0.649 114.9 55.9 -70.9 -15.2 -17.1 -6.0 60.0 126 135 A D T > S+ 0 0 44 1,-0.2 3,-1.4 2,-0.1 -1,-0.3 0.035 70.8 117.9-105.8 23.1 -19.1 -3.5 62.0 127 136 A M T < S+ 0 0 10 -3,-1.1 -1,-0.2 1,-0.3 -2,-0.1 0.790 70.7 55.7 -64.5 -34.7 -19.9 -1.4 58.9 128 137 A M T > S- 0 0 22 -3,-0.3 3,-2.3 1,-0.2 21,-0.4 0.435 85.5-168.6 -86.2 0.7 -23.6 -2.0 59.3 129 138 A L T < S+ 0 0 5 -3,-1.4 259,-1.8 1,-0.3 -1,-0.2 -0.233 70.3 3.0 61.3-121.9 -23.8 -0.6 62.9 130 139 A D T 3 S+ 0 0 12 257,-0.3 -1,-0.3 2,-0.1 259,-0.1 0.416 99.2 118.9 -85.8 3.6 -27.2 -1.4 64.5 131 140 A S < - 0 0 2 -3,-2.3 2,-0.3 18,-0.2 17,-0.2 -0.230 56.0-143.4 -55.4 155.0 -28.4 -3.4 61.6 132 141 A Q E -F 147 0B 56 15,-2.5 15,-2.2 255,-0.1 2,-0.3 -0.992 10.6-155.3-135.7 146.0 -29.1 -7.1 62.6 133 142 A F E +F 146 0B 14 251,-1.4 2,-0.3 -2,-0.3 13,-0.2 -0.909 13.6 169.5-125.3 143.2 -28.7 -10.4 60.8 134 143 A S E -F 145 0B 64 11,-2.0 11,-3.2 -2,-0.3 2,-0.1 -0.997 32.0-113.0-149.4 148.7 -30.3 -13.9 61.1 135 144 A T E +F 144 0B 82 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.483 36.0 172.8 -77.2 151.1 -30.4 -17.1 59.3 136 145 A Y E +F 143 0B 32 7,-1.0 7,-3.5 -2,-0.1 2,-0.3 -0.925 41.4 44.6-148.5 171.7 -33.6 -18.3 57.6 137 146 A G S S+ 0 0 43 -2,-0.3 -90,-0.0 5,-0.2 -89,-0.0 -0.676 110.3 0.2 83.0-147.2 -34.5 -21.2 55.2 138 147 A N > - 0 0 81 3,-0.4 3,-0.8 -2,-0.3 -2,-0.1 -0.564 57.9-142.3 -82.6 134.4 -33.2 -24.6 56.1 139 148 A P T 3 S+ 0 0 112 0, 0.0 -1,-0.2 0, 0.0 -4,-0.0 0.813 104.6 63.0 -66.3 -18.8 -31.0 -24.9 59.2 140 149 A E T 3 S+ 0 0 158 1,-0.2 -3,-0.0 -3,-0.0 -2,-0.0 0.854 126.2 5.3 -68.4 -39.4 -29.1 -27.4 57.1 141 150 A N S < S- 0 0 88 -3,-0.8 -3,-0.4 2,-0.0 -1,-0.2 -0.512 93.6-159.5-145.1 81.0 -28.0 -24.8 54.4 142 151 A P - 0 0 44 0, 0.0 -5,-0.2 0, 0.0 2,-0.2 -0.039 17.9-142.0 -84.9 155.5 -29.2 -21.3 55.5 143 152 A G E -F 136 0B 20 -7,-3.5 -7,-1.0 37,-0.1 2,-0.4 -0.442 24.8-128.6 -85.3 171.6 -29.9 -17.8 54.0 144 153 A M E -F 135 0B 51 -9,-0.2 34,-0.4 -2,-0.2 35,-0.4 -0.995 21.6-163.9-121.9 134.4 -29.0 -14.7 55.9 145 154 A S E -F 134 0B 14 -11,-3.2 -11,-2.0 -2,-0.4 2,-0.4 -0.871 5.7-160.7-111.2 150.8 -31.6 -12.1 56.4 146 155 A M E -FG 133 176B 12 30,-3.0 30,-3.2 -2,-0.3 2,-0.4 -0.987 12.7-163.2-134.7 143.1 -30.9 -8.5 57.4 147 156 A I E -F 132 0B 75 -15,-2.2 -15,-2.5 -2,-0.4 2,-0.2 -0.997 30.2-119.3-116.2 133.7 -32.8 -5.6 58.9 148 157 A L - 0 0 17 -2,-0.4 -17,-0.1 -17,-0.2 -19,-0.1 -0.517 29.0-128.1 -65.4 128.7 -31.4 -2.1 58.7 149 158 A G > - 0 0 3 -21,-0.4 4,-1.8 -2,-0.2 -18,-0.2 -0.429 17.5-118.2 -79.7 149.8 -30.9 -0.6 62.1 150 159 A P H > S+ 0 0 71 0, 0.0 4,-2.4 0, 0.0 5,-0.1 0.929 115.5 45.5 -55.3 -46.8 -32.4 2.9 62.8 151 160 A Q H > S+ 0 0 59 2,-0.2 4,-3.4 1,-0.2 5,-0.5 0.853 108.9 55.9 -58.3 -46.5 -28.8 4.5 63.4 152 161 A F H >>S+ 0 0 10 -24,-0.2 4,-2.1 2,-0.2 5,-0.6 0.908 111.2 44.8 -50.5 -46.7 -27.4 2.8 60.3 153 162 A M H X>S+ 0 0 2 -4,-1.8 5,-2.9 3,-0.2 4,-1.4 0.965 117.9 41.7 -67.2 -51.7 -30.2 4.4 58.3 154 163 A A H <5S+ 0 0 31 -4,-2.4 -2,-0.2 3,-0.2 7,-0.2 0.887 127.3 29.9 -61.6 -45.1 -29.9 7.9 59.9 155 164 A L H <5S+ 0 0 69 -4,-3.4 -3,-0.2 -5,-0.1 -2,-0.2 0.816 132.7 25.4 -86.1 -35.4 -26.0 8.0 60.0 156 165 A K H <5S+ 0 0 37 -4,-2.1 53,-0.7 -5,-0.5 52,-0.4 0.506 129.5 23.8-119.2 -9.5 -25.0 5.9 57.0 157 166 A M T < - 0 0 43 77,-0.2 4,-2.1 -2,-0.2 5,-0.2 -0.348 34.3-114.3 -66.7 157.4 -34.8 15.2 55.4 163 172 A V H > S+ 0 0 84 1,-0.2 4,-3.4 2,-0.2 5,-0.1 0.841 118.2 64.2 -64.2 -25.3 -35.9 13.6 58.6 164 173 A E H > S+ 0 0 56 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.932 103.1 44.5 -59.5 -51.8 -39.2 12.9 56.6 165 174 A D H > S+ 0 0 1 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.881 113.4 51.6 -62.3 -40.4 -37.4 10.6 54.2 166 175 A L H X S+ 0 0 28 -4,-2.1 4,-1.8 2,-0.2 3,-0.3 0.940 111.2 48.0 -59.7 -47.5 -35.7 9.0 57.1 167 176 A E H X S+ 0 0 10 -4,-3.4 4,-1.7 1,-0.2 -2,-0.2 0.914 107.7 54.1 -62.1 -42.8 -39.1 8.5 58.8 168 177 A L H X S+ 0 0 0 -4,-2.6 4,-1.1 1,-0.2 -1,-0.2 0.835 107.6 51.4 -57.2 -37.3 -40.8 7.0 55.7 169 178 A A H X S+ 0 0 0 -4,-1.4 4,-2.9 -3,-0.3 -1,-0.2 0.843 104.8 54.1 -78.4 -33.7 -38.0 4.4 55.3 170 179 A K H < S+ 0 0 89 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.876 111.6 47.8 -61.0 -38.6 -38.3 3.2 58.9 171 180 A M H < S+ 0 0 20 -4,-1.7 635,-0.2 1,-0.1 -2,-0.2 0.787 125.2 29.3 -64.6 -30.3 -42.1 2.8 58.1 172 181 A L H < S+ 0 0 2 -4,-1.1 -132,-0.3 -5,-0.1 -2,-0.2 0.606 85.7 109.3-114.5 -19.0 -41.4 0.9 54.9 173 182 A T < - 0 0 27 -4,-2.9 -161,-0.2 -5,-0.1 -162,-0.1 -0.381 46.6-170.0 -67.6 144.0 -38.1 -1.0 55.1 174 183 A R - 0 0 37 -163,-0.5 -26,-0.2 -162,-0.1 -28,-0.1 -0.901 35.7 -72.7-129.7 157.6 -38.5 -4.7 55.3 175 184 A P - 0 0 62 0, 0.0 2,-0.2 0, 0.0 -28,-0.2 -0.182 57.4-166.3 -43.4 134.8 -36.1 -7.6 56.0 176 185 A G B -G 146 0B 6 -30,-3.2 -30,-3.0 -166,-0.1 2,-0.3 -0.766 16.2-146.8-123.1 172.4 -33.7 -8.2 53.1 177 186 A S - 0 0 8 -2,-0.2 -32,-0.1 -32,-0.2 -166,-0.1 -0.989 11.5-156.7-135.1 145.7 -31.2 -10.8 51.8 178 187 A L - 0 0 63 -34,-0.4 5,-0.1 -2,-0.3 -33,-0.1 0.353 36.4-137.3 -99.1 3.0 -28.0 -10.4 49.8 179 188 A F >> + 0 0 8 -35,-0.4 4,-3.4 1,-0.1 3,-1.6 0.636 44.8 158.5 56.8 23.3 -28.4 -13.9 48.5 180 189 A F H 3> S+ 0 0 71 1,-0.3 4,-2.1 2,-0.2 5,-0.1 0.835 70.0 48.4 -49.0 -44.9 -24.6 -14.7 49.0 181 190 A Q H 34 S+ 0 0 106 1,-0.2 -1,-0.3 2,-0.2 -2,-0.1 0.741 117.9 40.8 -74.5 -23.0 -25.0 -18.5 49.2 182 191 A D H X> S+ 0 0 31 -3,-1.6 3,-2.3 2,-0.2 4,-0.8 0.855 110.5 55.9 -86.1 -44.7 -27.2 -18.6 46.1 183 192 A L H >< S+ 0 0 0 -4,-3.4 3,-0.9 1,-0.3 -71,-0.5 0.862 100.6 62.3 -53.6 -38.2 -25.1 -16.0 44.2 184 193 A A T 3< S+ 0 0 51 -4,-2.1 -1,-0.3 -5,-0.3 -2,-0.2 0.497 108.9 41.9 -62.6 -6.8 -22.2 -18.4 44.8 185 194 A K T <4 S+ 0 0 151 -3,-2.3 -1,-0.2 -5,-0.1 -2,-0.2 0.463 91.8 109.4-116.9 -10.7 -24.0 -21.0 42.8 186 195 A A S << S- 0 0 42 -3,-0.9 -74,-0.3 -4,-0.8 2,-0.1 -0.341 78.3-100.7 -68.8 146.0 -25.3 -18.8 40.0 187 196 A K - 0 0 179 1,-0.1 2,-0.1 -76,-0.1 -1,-0.1 -0.401 45.1-112.1 -53.4 139.4 -24.0 -19.0 36.4 188 197 A K - 0 0 75 1,-0.1 2,-0.1 547,-0.1 -77,-0.1 -0.453 29.6-106.9 -69.1 153.2 -21.5 -16.2 35.7 189 198 A F - 0 0 7 -79,-0.3 2,-0.3 -82,-0.2 -1,-0.1 -0.385 34.4-137.4 -70.0 159.0 -22.3 -13.5 33.3 190 199 A S > - 0 0 22 -2,-0.1 5,-1.8 1,-0.1 4,-0.3 -0.791 14.5-126.1-118.3 163.2 -20.6 -13.5 30.0 191 200 A T T 5S+ 0 0 29 -2,-0.3 -1,-0.1 3,-0.2 6,-0.1 0.798 108.5 63.3 -80.7 -26.7 -19.0 -10.7 27.9 192 201 A E T 5S+ 0 0 110 3,-0.2 -1,-0.2 2,-0.1 -3,-0.0 0.846 123.5 14.8 -63.2 -27.9 -21.0 -11.7 24.9 193 202 A R T > 5S+ 0 0 109 -3,-0.1 3,-2.0 2,-0.1 4,-0.4 0.753 137.9 26.3-109.9 -85.7 -24.2 -10.8 26.8 194 203 A Y G > 5S+ 0 0 0 -4,-0.3 3,-1.6 1,-0.3 -3,-0.2 0.875 123.1 55.4 -43.2 -47.7 -23.8 -8.8 30.0 195 204 A G G 3 - e 0 230A 0 -2,-0.3 3,-1.9 6,-0.2 27,-0.2 -0.920 10.9-162.9-119.9 100.8 -22.5 9.5 45.3 205 214 A N T 3 S+ 0 0 42 25,-1.7 7,-0.4 -2,-0.6 29,-0.1 0.559 80.9 48.2 -66.3 -16.2 -19.5 11.0 47.0 206 215 A E T 3 S+ 0 0 71 27,-1.9 2,-0.7 24,-0.4 29,-0.4 0.115 70.3 130.8-120.3 24.5 -21.0 11.1 50.4 207 216 A D < - 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