==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 20-JUL-04 1U2Q . COMPND 2 MOLECULE: LOW MOLECULAR WEIGHT PROTEIN-TYROSINE-PHOSPHATASE . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR C.MADHURANTAKAM,E.RAJAKUMARA,P.A.MAZUMDAR,B.SAHA,D.MITRA,H.G . 155 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7735.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 106 68.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 19 12.3 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 . 5 3.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 13.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 51 32.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.9 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 0 0 0 0 2 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 1 1 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 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 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 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 4 A P 0 0 146 0, 0.0 34,-0.2 0, 0.0 33,-0.1 0.000 360.0 360.0 360.0 103.6 12.6 19.1 18.3 2 5 A L E -a 35 0A 24 32,-1.7 34,-3.3 1,-0.1 2,-0.5 -0.197 360.0-148.6 -55.1 144.3 15.2 16.4 18.6 3 6 A H E +a 36 0A 12 32,-0.2 78,-2.0 76,-0.1 79,-1.5 -0.938 20.4 171.5-129.0 113.5 15.3 14.0 15.6 4 7 A V E -ab 37 82A 0 32,-2.6 34,-1.8 -2,-0.5 2,-0.3 -0.971 9.1-172.9-118.6 129.1 16.2 10.3 15.9 5 8 A T E -ab 38 83A 0 77,-2.2 79,-3.1 -2,-0.4 2,-0.4 -0.937 15.6-140.6-125.7 146.6 15.9 7.9 12.9 6 9 A F E -ab 39 84A 0 32,-2.0 34,-2.2 -2,-0.3 2,-0.4 -0.877 20.3-161.7-106.1 135.6 16.3 4.1 12.6 7 10 A V E +ab 40 85A 0 77,-2.9 79,-2.4 -2,-0.4 80,-0.4 -0.957 24.3 140.3-129.1 129.4 17.9 2.5 9.6 8 11 A C E -a 41 0A 4 32,-1.2 34,-2.1 -2,-0.4 35,-0.2 -0.475 59.9 -84.6-133.5-154.5 18.0 -0.9 8.0 9 12 A T S S+ 0 0 48 32,-0.3 34,-3.0 -2,-0.2 32,-0.1 0.946 115.1 13.5 -89.5 -53.5 17.8 -2.1 4.4 10 13 A G S S- 0 0 15 31,-0.1 31,-0.2 32,-0.1 36,-0.1 0.642 85.6-135.0 -98.5 -15.9 14.2 -2.2 3.4 11 14 A N S S+ 0 0 0 29,-0.2 60,-0.1 59,-0.1 30,-0.1 0.853 80.1 99.4 63.9 37.2 12.6 -0.3 6.2 12 15 A I S S+ 0 0 13 39,-0.1 40,-3.4 58,-0.1 43,-0.2 0.432 88.7 15.6-128.5 -5.9 9.8 -2.9 6.5 13 16 A C S > S+ 0 0 5 38,-0.2 4,-1.3 42,-0.1 5,-0.1 0.496 125.3 19.5-129.4 -83.0 11.0 -5.1 9.5 14 17 A R H > S+ 0 0 15 2,-0.2 4,-2.2 1,-0.2 3,-0.4 0.976 123.9 43.3 -63.3 -62.5 13.7 -4.0 11.9 15 18 A S H > S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.905 113.5 52.0 -55.0 -44.9 13.9 -0.2 11.6 16 19 A P H > S+ 0 0 1 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.853 109.7 49.8 -62.1 -33.9 10.1 0.3 11.5 17 20 A M H X S+ 0 0 0 -4,-1.3 4,-2.8 -3,-0.4 5,-0.3 0.944 110.9 48.9 -67.9 -47.2 9.7 -1.8 14.7 18 21 A A H X S+ 0 0 0 -4,-2.2 4,-2.8 1,-0.2 5,-0.3 0.941 109.8 53.6 -55.9 -50.5 12.3 0.3 16.5 19 22 A E H X S+ 0 0 28 -4,-2.7 4,-2.7 1,-0.2 -1,-0.2 0.925 114.2 38.8 -48.9 -57.6 10.7 3.5 15.3 20 23 A K H X S+ 0 0 24 -4,-1.9 4,-2.8 2,-0.2 -1,-0.2 0.870 115.6 51.1 -65.3 -42.4 7.3 2.7 16.7 21 24 A M H X S+ 0 0 0 -4,-2.8 4,-2.3 2,-0.2 -1,-0.2 0.943 115.2 43.2 -61.3 -47.1 8.4 1.0 19.9 22 25 A F H X S+ 0 0 0 -4,-2.8 4,-3.0 -5,-0.3 5,-0.2 0.941 112.6 52.3 -64.6 -48.1 10.6 4.0 20.7 23 26 A A H X S+ 0 0 24 -4,-2.7 4,-2.2 -5,-0.3 -2,-0.2 0.948 109.5 50.5 -53.0 -50.8 8.0 6.5 19.7 24 27 A Q H X S+ 0 0 28 -4,-2.8 4,-2.1 1,-0.2 -1,-0.2 0.926 111.0 47.3 -52.6 -53.5 5.5 4.7 22.0 25 28 A Q H X S+ 0 0 37 -4,-2.3 4,-2.6 1,-0.2 6,-0.2 0.945 108.5 54.7 -56.1 -49.7 7.8 4.8 25.0 26 29 A L H <>S+ 0 0 2 -4,-3.0 5,-2.7 1,-0.2 6,-0.5 0.893 107.9 52.1 -50.9 -40.4 8.6 8.5 24.4 27 30 A R H ><5S+ 0 0 112 -4,-2.2 3,-1.7 4,-0.2 5,-0.3 0.919 107.9 49.1 -62.4 -45.8 4.9 9.0 24.6 28 31 A H H 3<5S+ 0 0 145 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.869 109.9 53.6 -61.6 -35.8 4.5 7.2 27.9 29 32 A R T 3<5S- 0 0 105 -4,-2.6 -1,-0.3 -5,-0.2 -2,-0.2 0.344 116.0-116.4 -81.2 5.8 7.4 9.3 29.2 30 33 A G T < 5S+ 0 0 66 -3,-1.7 3,-0.3 -5,-0.2 -3,-0.2 0.625 88.3 114.1 68.8 13.2 5.7 12.5 28.2 31 34 A L >>< + 0 0 37 -5,-2.7 4,-1.6 -6,-0.2 3,-0.6 0.155 32.6 117.7 -99.8 18.1 8.4 13.2 25.7 32 35 A G T 34 S+ 0 0 32 -6,-0.5 -1,-0.2 -5,-0.3 -5,-0.1 0.888 80.3 36.5 -51.5 -48.8 6.1 12.9 22.7 33 36 A D T 34 S+ 0 0 169 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.613 111.1 62.0 -84.0 -11.4 6.5 16.4 21.4 34 37 A A T <4 S+ 0 0 35 -3,-0.6 -32,-1.7 1,-0.1 2,-0.4 0.788 105.0 44.9 -84.1 -29.6 10.2 16.8 22.3 35 38 A V E < -a 2 0A 10 -4,-1.6 2,-0.5 -34,-0.2 -32,-0.2 -0.950 65.3-153.4-124.0 139.4 11.5 14.0 20.1 36 39 A R E -a 3 0A 102 -34,-3.3 -32,-2.6 -2,-0.4 2,-0.5 -0.920 16.2-164.4-107.0 127.9 10.7 13.2 16.5 37 40 A V E +a 4 0A 23 -2,-0.5 2,-0.2 -34,-0.2 -32,-0.2 -0.959 18.5 150.7-122.2 126.6 11.2 9.5 15.5 38 41 A T E -a 5 0A 21 -34,-1.8 -32,-2.0 -2,-0.5 2,-0.3 -0.746 24.6-147.9-135.4-177.6 11.4 8.2 12.0 39 42 A S E +a 6 0A 6 -34,-0.3 32,-0.3 -2,-0.2 2,-0.3 -0.971 14.4 175.8-157.4 144.2 13.0 5.2 10.1 40 43 A A E -a 7 0A 0 -34,-2.2 -32,-1.2 -2,-0.3 2,-0.3 -0.954 19.9-126.6-146.9 163.8 14.4 4.8 6.6 41 44 A G E -ac 8 72A 0 30,-2.2 32,-3.4 -2,-0.3 -32,-0.3 -0.847 13.8-135.8-118.9 153.8 16.1 2.1 4.5 42 45 A T S S+ 0 0 32 -34,-2.1 -33,-0.2 -2,-0.3 -32,-0.1 0.776 91.0 68.1 -72.4 -27.8 19.3 2.0 2.5 43 46 A G - 0 0 8 -34,-3.0 30,-0.2 -35,-0.2 -2,-0.2 -0.387 67.3-152.7 -88.8 170.1 17.4 0.2 -0.3 44 47 A N + 0 0 96 -2,-0.1 3,-0.2 28,-0.1 28,-0.1 0.272 69.3 94.7-126.9 9.9 14.6 1.5 -2.5 45 48 A W S S+ 0 0 166 1,-0.2 -1,-0.1 0, 0.0 -35,-0.1 0.379 92.2 39.0 -86.8 7.5 12.6 -1.6 -3.4 46 49 A H S > S+ 0 0 41 -3,-0.1 3,-3.0 -36,-0.1 24,-0.3 0.403 78.7 148.4-128.8 -5.4 10.0 -1.2 -0.6 47 50 A V T 3 S+ 0 0 79 1,-0.3 24,-0.2 -3,-0.2 3,-0.1 0.028 74.5 8.8 -37.0 125.7 9.6 2.5 -0.7 48 51 A G T 3 S+ 0 0 43 22,-5.0 -1,-0.3 1,-0.3 23,-0.1 0.258 99.1 130.3 84.2 -13.0 6.1 3.6 0.3 49 52 A S < - 0 0 56 -3,-3.0 21,-3.2 20,-0.2 -1,-0.3 -0.368 63.3-105.8 -75.7 153.7 5.1 0.0 1.3 50 53 A C - 0 0 82 19,-0.2 19,-0.2 1,-0.1 -1,-0.1 -0.247 52.3 -80.6 -69.0 164.0 3.4 -0.9 4.6 51 54 A A - 0 0 8 15,-0.4 -38,-0.2 17,-0.3 -1,-0.1 -0.288 62.7 -79.1 -65.8 154.7 5.6 -2.6 7.3 52 55 A D > - 0 0 8 -40,-3.4 4,-2.7 1,-0.1 3,-0.3 -0.281 41.6-125.1 -55.3 137.5 6.2 -6.3 6.9 53 56 A E H > S+ 0 0 125 1,-0.2 4,-3.2 2,-0.2 5,-0.2 0.882 108.8 50.9 -52.9 -49.6 3.1 -8.2 8.1 54 57 A R H > S+ 0 0 71 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.858 111.7 50.9 -60.1 -34.3 5.0 -10.4 10.6 55 58 A A H > S+ 0 0 0 -3,-0.3 4,-2.2 -43,-0.2 3,-0.4 0.958 111.1 46.3 -66.3 -51.4 6.5 -7.2 12.0 56 59 A A H X S+ 0 0 11 -4,-2.7 4,-3.1 1,-0.2 5,-0.2 0.916 108.7 58.2 -57.0 -44.0 3.1 -5.6 12.3 57 60 A G H X S+ 0 0 31 -4,-3.2 4,-2.1 1,-0.2 -1,-0.2 0.850 108.2 43.9 -55.5 -39.9 1.8 -8.8 13.9 58 61 A V H X S+ 0 0 4 -4,-1.5 4,-1.3 -3,-0.4 -1,-0.2 0.905 113.4 50.3 -74.1 -41.7 4.4 -8.7 16.8 59 62 A L H ><>S+ 0 0 3 -4,-2.2 5,-2.8 2,-0.2 3,-0.8 0.961 112.7 48.0 -58.6 -50.1 4.0 -4.9 17.4 60 63 A R H ><5S+ 0 0 155 -4,-3.1 3,-2.5 1,-0.3 -2,-0.2 0.930 107.1 55.6 -54.9 -51.1 0.2 -5.4 17.5 61 64 A A H 3<5S+ 0 0 74 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.767 111.5 44.6 -54.6 -29.0 0.5 -8.3 19.9 62 65 A H T <<5S- 0 0 82 -4,-1.3 -1,-0.3 -3,-0.8 -2,-0.2 0.273 122.9-105.3-100.1 9.7 2.5 -6.1 22.3 63 66 A G T < 5S+ 0 0 56 -3,-2.5 -3,-0.2 1,-0.2 -2,-0.1 0.757 73.2 137.1 75.3 27.4 0.1 -3.2 21.9 64 67 A Y < - 0 0 39 -5,-2.8 -1,-0.2 -6,-0.2 -2,-0.1 -0.728 59.1 -97.0-105.6 155.3 2.2 -0.9 19.7 65 68 A P - 0 0 43 0, 0.0 -1,-0.1 0, 0.0 -45,-0.1 -0.326 28.5-170.6 -66.3 150.0 1.1 1.1 16.6 66 69 A T + 0 0 38 -7,-0.1 -15,-0.4 -46,-0.0 -10,-0.1 0.466 39.8 126.2-122.5 -5.4 1.7 -0.5 13.2 67 70 A D + 0 0 135 -17,-0.1 2,-0.3 -11,-0.0 -47,-0.0 -0.338 37.6 152.7 -55.1 129.4 0.9 2.3 10.8 68 71 A H - 0 0 28 -17,-0.1 2,-0.4 -20,-0.1 -17,-0.3 -0.959 37.1-166.0-166.3 145.8 3.9 2.7 8.5 69 72 A R - 0 0 206 -2,-0.3 -19,-0.2 -19,-0.2 -20,-0.2 -0.964 34.1-123.4-135.5 111.4 5.0 3.8 5.1 70 73 A A - 0 0 4 -21,-3.2 -22,-5.0 -2,-0.4 2,-0.3 -0.301 29.8-172.6 -61.4 134.6 8.5 2.7 4.0 71 74 A A - 0 0 35 -32,-0.3 -30,-2.2 -24,-0.2 2,-0.3 -0.940 20.4-126.3-127.0 147.7 10.9 5.5 3.0 72 75 A Q B -c 41 0A 90 -2,-0.3 -30,-0.2 -32,-0.2 5,-0.2 -0.683 46.2 -84.9 -90.5 149.8 14.4 5.3 1.5 73 76 A V + 0 0 16 -32,-3.4 2,-0.2 -2,-0.3 -1,-0.1 -0.303 68.1 154.0 -53.4 128.0 17.2 7.1 3.3 74 77 A G > - 0 0 27 -3,-0.0 4,-2.5 1,-0.0 5,-0.2 -0.679 61.1 -67.3-140.1-164.7 17.2 10.7 2.0 75 78 A T H > S+ 0 0 126 1,-0.2 4,-0.9 -2,-0.2 -2,-0.1 0.887 126.4 61.2 -57.2 -40.6 18.1 14.3 3.0 76 79 A E H 4 S+ 0 0 97 1,-0.2 3,-0.4 2,-0.2 -1,-0.2 0.915 111.7 34.9 -52.7 -51.6 15.5 14.1 5.7 77 80 A H H >4 S+ 0 0 18 1,-0.2 3,-2.2 2,-0.2 -1,-0.2 0.877 110.2 61.3 -75.5 -39.0 17.1 11.3 7.5 78 81 A L H 3< S+ 0 0 44 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.666 102.1 57.7 -62.5 -13.4 20.7 12.3 6.9 79 82 A A T 3< S+ 0 0 67 -4,-0.9 -1,-0.3 -3,-0.4 -2,-0.2 0.404 80.8 118.2 -96.7 -0.2 19.8 15.4 8.7 80 83 A A S < S- 0 0 0 -3,-2.2 3,-0.2 1,-0.1 -76,-0.2 -0.201 71.5-125.3 -64.9 159.4 18.7 13.7 12.0 81 84 A D S S+ 0 0 58 -78,-2.0 2,-0.3 1,-0.3 -77,-0.2 0.771 98.9 22.0 -75.5 -27.4 20.6 14.4 15.2 82 85 A L E -b 4 0A 2 -79,-1.5 -77,-2.2 2,-0.0 2,-0.6 -0.955 65.7-161.1-147.0 122.9 21.1 10.6 15.6 83 86 A L E -bd 5 104A 0 20,-2.9 22,-2.8 -2,-0.3 2,-0.7 -0.922 13.9-161.4-103.2 116.5 21.1 7.9 13.0 84 87 A V E -bd 6 105A 0 -79,-3.1 -77,-2.9 -2,-0.6 2,-0.3 -0.896 5.0-157.6-106.4 115.1 20.6 4.5 14.6 85 88 A A E -bd 7 106A 0 20,-1.9 22,-2.3 -2,-0.7 23,-0.2 -0.686 13.6-148.7 -92.0 140.8 21.7 1.6 12.4 86 89 A L S S+ 0 0 0 -79,-2.4 35,-1.5 -2,-0.3 22,-0.3 0.903 82.4 10.9 -74.1 -44.0 20.3 -2.0 12.9 87 90 A D S > S- 0 0 21 -80,-0.4 4,-1.4 33,-0.2 3,-0.4 -0.817 86.0 -99.1-128.8 172.1 23.4 -3.8 11.7 88 91 A R H > S+ 0 0 106 -2,-0.3 4,-1.5 1,-0.2 5,-0.1 0.630 116.6 60.0 -68.9 -14.7 27.0 -2.7 10.9 89 92 A N H > S+ 0 0 88 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.869 104.0 50.1 -79.2 -35.9 26.4 -2.6 7.1 90 93 A H H > S+ 0 0 1 -3,-0.4 4,-2.5 1,-0.2 5,-0.2 0.892 110.5 52.5 -65.1 -37.3 23.8 0.1 7.6 91 94 A A H X S+ 0 0 6 -4,-1.4 4,-1.4 1,-0.2 -1,-0.2 0.888 108.0 50.0 -64.5 -40.6 26.3 1.9 9.7 92 95 A R H X S+ 0 0 119 -4,-1.5 4,-1.9 1,-0.2 -2,-0.2 0.900 112.7 47.1 -65.6 -41.9 28.9 1.7 6.9 93 96 A L H X S+ 0 0 50 -4,-2.2 4,-1.4 2,-0.2 -2,-0.2 0.910 109.1 50.3 -68.6 -46.0 26.5 3.0 4.3 94 97 A L H <>S+ 0 0 0 -4,-2.5 5,-1.8 1,-0.2 -1,-0.2 0.872 112.0 52.3 -59.9 -33.8 25.2 6.0 6.3 95 98 A R H ><5S+ 0 0 108 -4,-1.4 3,-1.4 -5,-0.2 -2,-0.2 0.908 109.7 45.8 -66.4 -45.1 28.8 6.8 6.9 96 99 A Q H 3<5S+ 0 0 128 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.661 102.7 68.6 -72.0 -15.8 29.6 6.6 3.2 97 100 A L T 3<5S- 0 0 87 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.447 127.8 -94.2 -82.7 -0.7 26.5 8.7 2.7 98 101 A G T < 5S+ 0 0 64 -3,-1.4 2,-0.2 1,-0.3 -3,-0.2 0.243 80.5 135.1 110.2 -14.4 28.3 11.6 4.4 99 102 A V < - 0 0 6 -5,-1.8 -1,-0.3 1,-0.1 -2,-0.1 -0.506 58.5-115.1 -71.4 133.6 27.3 11.3 8.1 100 103 A E > - 0 0 102 -2,-0.2 3,-1.7 1,-0.1 4,-0.5 -0.381 26.7-110.1 -68.7 147.9 30.2 11.7 10.5 101 104 A A G > S+ 0 0 69 1,-0.3 3,-1.1 2,-0.2 -1,-0.1 0.790 114.0 59.0 -45.6 -40.0 31.0 8.7 12.6 102 105 A A G 3 S+ 0 0 85 1,-0.2 -1,-0.3 3,-0.0 -3,-0.0 0.785 102.5 51.5 -66.8 -28.2 29.8 10.2 15.9 103 106 A R G < S+ 0 0 55 -3,-1.7 -20,-2.9 -21,-0.1 2,-0.5 0.469 98.8 77.8 -88.1 -0.6 26.2 10.7 14.6 104 107 A V E < +d 83 0A 12 -3,-1.1 2,-0.4 -4,-0.5 -20,-0.2 -0.944 59.6 163.9-111.6 122.2 25.9 7.1 13.5 105 108 A R E -d 84 0A 89 -22,-2.8 -20,-1.9 -2,-0.5 2,-0.3 -0.999 35.2-120.6-142.4 142.2 25.3 4.5 16.1 106 109 A M E > -d 85 0A 23 -2,-0.4 3,-1.7 -22,-0.2 4,-0.5 -0.607 25.1-126.5 -81.5 135.4 24.2 0.9 16.2 107 110 A L G > S+ 0 0 0 -22,-2.3 3,-2.5 -2,-0.3 4,-0.2 0.890 107.2 54.1 -42.8 -56.6 21.0 0.1 18.2 108 111 A R G > S+ 0 0 46 11,-0.5 3,-1.9 -22,-0.3 -1,-0.3 0.712 91.3 74.0 -59.0 -19.7 22.6 -2.6 20.3 109 112 A S G < S+ 0 0 26 -3,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.753 93.5 56.5 -64.5 -20.8 25.4 -0.2 21.4 110 113 A F G < S+ 0 0 9 -3,-2.5 35,-0.8 -4,-0.5 -1,-0.3 0.487 79.4 112.8 -87.2 -3.5 22.6 1.4 23.5 111 114 A D S X S- 0 0 10 -3,-1.9 3,-1.4 -4,-0.2 31,-0.2 -0.524 74.3-133.2 -67.0 133.7 22.0 -2.0 25.2 112 115 A P T 3 S+ 0 0 107 0, 0.0 -1,-0.2 0, 0.0 30,-0.1 0.673 107.2 49.7 -63.9 -14.4 23.1 -1.5 28.9 113 116 A R T 3 S+ 0 0 190 28,-0.2 -4,-0.1 -5,-0.1 -2,-0.1 0.503 85.2 126.6 -98.9 -8.0 24.9 -4.8 28.6 114 117 A S < - 0 0 42 -3,-1.4 4,-0.1 -6,-0.3 2,-0.1 -0.040 47.4-148.1 -52.8 151.4 26.7 -4.0 25.3 115 118 A G - 0 0 57 2,-0.4 -1,-0.1 1,-0.0 4,-0.1 -0.149 42.1 -80.9-100.8-159.0 30.5 -4.3 25.1 116 119 A T S S+ 0 0 154 1,-0.2 2,-0.9 -2,-0.1 -2,-0.1 0.857 120.8 64.3 -77.1 -34.0 32.7 -2.1 23.0 117 120 A H S S- 0 0 127 -8,-0.0 -2,-0.4 1,-0.0 -1,-0.2 -0.794 88.3-141.7 -93.3 102.3 31.9 -4.1 19.8 118 121 A A - 0 0 17 -2,-0.9 2,-0.3 -4,-0.1 -30,-0.1 -0.282 13.6-124.6 -63.8 148.2 28.2 -3.6 19.2 119 122 A L - 0 0 89 -13,-0.1 -11,-0.5 -4,-0.1 -10,-0.1 -0.667 18.1-116.8 -95.8 149.1 26.1 -6.5 17.9 120 123 A D - 0 0 29 -2,-0.3 2,-0.8 -13,-0.1 -33,-0.2 -0.453 24.2-121.3 -76.6 155.3 24.0 -6.6 14.8 121 124 A V - 0 0 1 -35,-1.5 -107,-0.1 -2,-0.1 14,-0.0 -0.907 40.8-119.2 -96.6 110.2 20.3 -7.0 15.2 122 125 A E - 0 0 146 -2,-0.8 -3,-0.0 1,-0.1 -35,-0.0 -0.208 23.9-111.9 -53.9 138.7 19.8 -10.2 13.1 123 126 A D - 0 0 69 1,-0.1 3,-0.4 -110,-0.0 -1,-0.1 -0.607 26.4-169.3 -75.3 123.7 17.5 -9.8 10.1 124 127 A P > + 0 0 8 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.316 53.7 112.4 -95.6 9.0 14.3 -11.9 10.6 125 128 A Y T 3 S+ 0 0 82 1,-0.3 -71,-0.1 6,-0.1 7,-0.0 0.765 78.6 45.3 -53.4 -32.3 13.1 -11.4 7.0 126 129 A Y T 3 S+ 0 0 207 -3,-0.4 -1,-0.3 2,-0.0 2,-0.1 0.033 108.9 67.5-102.5 27.7 13.5 -15.1 6.1 127 130 A G S < S- 0 0 28 -3,-2.0 2,-0.2 1,-0.1 -4,-0.0 -0.320 77.6-102.3-122.9-154.6 11.9 -16.5 9.3 128 131 A D >> - 0 0 67 -2,-0.1 4,-1.3 -74,-0.0 3,-0.9 -0.545 52.1 -64.8-124.9-169.0 8.5 -16.6 11.0 129 132 A H H >> S+ 0 0 129 1,-0.3 4,-2.2 2,-0.2 3,-0.8 0.880 126.8 55.6 -46.7 -51.2 6.6 -14.9 13.8 130 133 A S H 3> S+ 0 0 56 1,-0.3 4,-2.5 2,-0.2 -1,-0.3 0.842 103.1 57.1 -54.5 -36.1 8.9 -16.2 16.6 131 134 A D H <> S+ 0 0 49 -3,-0.9 4,-2.3 2,-0.2 -1,-0.3 0.878 108.7 45.1 -63.3 -38.4 11.9 -14.6 14.8 132 135 A F H X S+ 0 0 0 -4,-3.0 4,-2.5 2,-0.2 3,-1.4 0.942 111.2 51.4 -61.4 -50.5 15.2 -4.2 20.3 140 143 A E H 3< S+ 0 0 98 -4,-3.3 -1,-0.2 1,-0.3 -2,-0.2 0.888 108.2 55.1 -53.4 -38.9 13.4 -3.7 23.6 141 144 A S H 3< S+ 0 0 37 -4,-2.1 -1,-0.3 -5,-0.3 -2,-0.2 0.742 113.3 41.3 -67.9 -23.0 16.6 -4.8 25.3 142 145 A A H XX S+ 0 0 0 -3,-1.4 3,-1.2 -4,-0.8 4,-0.7 0.850 95.0 75.2 -95.0 -38.3 18.5 -2.0 23.5 143 146 A L H >X S+ 0 0 0 -4,-2.5 4,-1.7 1,-0.2 3,-1.1 0.786 78.7 73.3 -46.1 -42.3 16.2 1.0 23.6 144 147 A P H >> S+ 0 0 55 0, 0.0 4,-1.4 0, 0.0 3,-0.5 0.894 97.7 49.8 -44.2 -45.8 16.8 1.9 27.3 145 148 A G H <> S+ 0 0 9 -3,-1.2 4,-1.8 -35,-0.8 -2,-0.2 0.835 104.8 57.0 -63.5 -32.3 20.2 3.3 26.4 146 149 A L H < S+ 0 0 153 -4,-2.1 3,-0.8 1,-0.2 -1,-0.2 0.908 111.8 45.9 -59.1 -46.7 21.0 14.0 28.1 153 156 A R H 3< S+ 0 0 131 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.954 107.2 56.4 -62.3 -51.8 20.2 16.0 24.9 154 157 A L T 3< 0 0 74 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.598 360.0 360.0 -57.4 -9.5 16.9 17.4 26.3 155 158 A A < 0 0 115 -3,-0.8 -1,-0.3 -4,-0.5 -2,-0.1 -0.479 360.0 360.0-107.1 360.0 19.0 18.7 29.2