==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 22-OCT-04 1VPD . COMPND 2 MOLECULE: TARTRONATE SEMIALDEHYDE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SALMONELLA TYPHIMURIUM; . AUTHOR J.OSIPIUK,M.ZHOU,S.MOY,F.COLLART,A.JOACHIMIAK,MIDWEST CENTER . 294 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12993.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 230 78.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 33 11.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 7 2.4 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 . 11 3.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 128 43.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 3.4 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 2 1 3 1 1 2 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 RESIDUES PER ALPHA HELIX . 0 1 0 3 1 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 PARALLEL BRIDGES PER LADDER . 2 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 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 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 X 0 0 126 0, 0.0 24,-0.7 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 103.6 1.2 16.0 42.7 2 4 A K E -a 25 0A 81 54,-0.2 56,-0.8 22,-0.1 57,-0.8 -0.949 360.0-148.5 -95.0 134.3 4.6 17.7 42.4 3 5 A V E -ab 26 59A 0 22,-2.9 24,-2.2 -2,-0.5 57,-0.2 -0.929 0.4-141.7-110.2 125.6 4.4 20.5 45.1 4 6 A G E -ab 27 60A 0 55,-2.9 57,-2.8 -2,-0.5 2,-0.3 -0.602 17.0-172.9 -81.2 146.1 6.2 23.8 44.6 5 7 A F E -ab 28 61A 0 22,-2.0 24,-2.1 -2,-0.2 2,-0.5 -0.894 4.2-179.6-144.5 112.6 7.8 25.3 47.7 6 8 A I E +ab 29 62A 8 55,-2.8 57,-2.5 -2,-0.3 24,-0.2 -0.960 57.4 45.6-120.4 117.4 9.3 28.8 47.5 7 9 A G - 0 0 2 22,-2.5 23,-0.2 -2,-0.5 -1,-0.1 0.516 50.9-174.5 113.1 97.4 10.9 30.3 50.6 8 10 A L + 0 0 5 4,-0.2 22,-0.1 7,-0.1 56,-0.1 -0.382 38.9 128.8-116.9 47.8 13.3 28.0 52.5 9 11 A G S > S- 0 0 39 54,-0.4 4,-2.5 4,-0.1 55,-0.0 0.129 80.1 -53.5 -86.2-153.9 14.0 30.2 55.5 10 12 A I T 4 S+ 0 0 69 1,-0.2 221,-0.1 2,-0.2 117,-0.0 0.862 142.0 23.7 -57.0 -40.6 13.9 29.5 59.3 11 13 A X T > S+ 0 0 37 2,-0.1 4,-1.7 3,-0.1 -1,-0.2 0.874 123.3 53.3 -87.6 -47.4 10.3 28.3 59.0 12 14 A G H > S+ 0 0 1 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.864 102.1 57.0 -61.2 -42.8 10.1 27.3 55.3 13 15 A K H X S+ 0 0 62 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.970 111.3 39.8 -58.4 -57.4 13.1 25.0 55.3 14 16 A P H > S+ 0 0 19 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.844 114.4 55.5 -61.6 -32.2 11.9 22.6 58.1 15 17 A X H X S+ 0 0 0 -4,-1.7 4,-1.6 2,-0.2 -2,-0.2 0.936 107.7 48.1 -62.4 -47.6 8.4 22.7 56.8 16 18 A S H X S+ 0 0 0 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.882 109.2 54.4 -60.2 -38.9 9.6 21.6 53.3 17 19 A K H X S+ 0 0 52 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.878 104.8 53.8 -66.8 -34.7 11.6 18.8 54.9 18 20 A N H X S+ 0 0 25 -4,-1.9 4,-1.5 2,-0.2 -1,-0.2 0.861 106.8 51.8 -65.5 -33.5 8.5 17.6 56.7 19 21 A L H <>S+ 0 0 0 -4,-1.6 5,-2.3 2,-0.2 -2,-0.2 0.908 109.1 50.4 -67.2 -40.7 6.7 17.4 53.4 20 22 A L H ><5S+ 0 0 29 -4,-2.0 3,-1.4 1,-0.2 -2,-0.2 0.909 109.9 50.2 -63.0 -42.9 9.5 15.3 51.9 21 23 A K H 3<5S+ 0 0 165 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.790 105.4 57.1 -63.7 -31.3 9.3 12.9 54.9 22 24 A A T 3<5S- 0 0 59 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.416 126.1-101.9 -79.5 -2.5 5.6 12.6 54.4 23 25 A G T < 5S+ 0 0 64 -3,-1.4 2,-0.2 1,-0.3 -3,-0.2 0.521 72.3 142.7 97.9 7.7 6.3 11.4 50.8 24 26 A Y < - 0 0 57 -5,-2.3 2,-0.6 125,-0.1 -1,-0.3 -0.547 48.6-129.6 -78.6 145.7 5.5 14.5 48.7 25 27 A S E -a 2 0A 68 -24,-0.7 -22,-2.9 -2,-0.2 2,-0.3 -0.872 32.3-162.8 -94.1 124.7 7.7 15.3 45.7 26 28 A L E -a 3 0A 2 -2,-0.6 19,-2.8 -24,-0.2 2,-0.4 -0.820 26.0-163.1-113.4 146.8 8.9 18.9 45.9 27 29 A V E -ac 4 45A 0 -24,-2.2 -22,-2.0 -2,-0.3 19,-0.3 -0.978 34.3-171.4-120.2 116.5 10.3 21.5 43.5 28 30 A V E +ac 5 46A 0 17,-2.7 19,-1.0 -2,-0.4 2,-0.3 -0.672 19.6 178.3-117.1 155.0 11.8 24.2 45.6 29 31 A S E +a 6 0A 21 -24,-2.1 -22,-2.5 -2,-0.2 2,-0.3 -0.983 5.4 164.0-148.9 156.2 13.4 27.6 45.4 30 32 A D - 0 0 38 -2,-0.3 6,-0.1 -24,-0.2 -2,-0.0 -0.940 48.0-111.1-159.0 159.3 14.9 30.3 47.7 31 33 A R S S+ 0 0 185 -2,-0.3 3,-0.1 1,-0.1 -25,-0.0 0.716 105.4 71.4 -66.2 -21.7 17.1 33.4 47.2 32 34 A N >> - 0 0 75 1,-0.1 4,-1.9 2,-0.0 3,-0.8 -0.864 69.5-159.2 -99.7 109.2 19.9 31.5 49.1 33 35 A P H 3> S+ 0 0 97 0, 0.0 4,-2.7 0, 0.0 -1,-0.1 0.830 93.3 59.5 -56.7 -30.3 21.4 28.7 46.9 34 36 A E H 3> S+ 0 0 155 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.855 102.7 51.5 -67.0 -36.0 22.7 27.0 50.0 35 37 A A H <> S+ 0 0 10 -3,-0.8 4,-1.8 2,-0.2 -1,-0.2 0.932 111.2 47.9 -63.8 -45.6 19.1 26.7 51.4 36 38 A I H X S+ 0 0 26 -4,-1.9 4,-2.8 1,-0.2 5,-0.3 0.952 109.9 53.3 -55.8 -47.2 18.1 25.1 48.1 37 39 A A H X S+ 0 0 55 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.893 107.3 51.3 -58.8 -39.8 21.1 22.7 48.3 38 40 A D H X S+ 0 0 56 -4,-2.0 4,-0.9 2,-0.2 -1,-0.2 0.910 112.9 44.4 -62.1 -44.5 20.1 21.6 51.8 39 41 A V H <>S+ 0 0 0 -4,-1.8 5,-1.9 2,-0.2 3,-0.3 0.869 111.0 52.8 -75.7 -33.4 16.6 20.8 50.8 40 42 A I H ><5S+ 0 0 70 -4,-2.8 3,-1.8 1,-0.2 -1,-0.2 0.896 103.4 59.2 -65.2 -35.1 17.6 19.0 47.5 41 43 A A H 3<5S+ 0 0 89 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.818 103.1 53.1 -62.9 -26.8 19.9 16.9 49.7 42 44 A A T 3<5S- 0 0 51 -4,-0.9 -1,-0.3 -3,-0.3 -2,-0.2 0.443 138.0 -80.8 -84.8 -2.8 16.8 15.8 51.6 43 45 A G T < 5S+ 0 0 56 -3,-1.8 -3,-0.2 1,-0.3 -17,-0.2 0.347 85.3 130.3 126.5 -5.6 15.1 14.8 48.3 44 46 A A < - 0 0 6 -5,-1.9 -1,-0.3 -8,-0.1 2,-0.2 -0.348 44.0-140.8 -75.6 156.8 13.7 17.9 46.6 45 47 A E E -c 27 0A 100 -19,-2.8 -17,-2.7 -2,-0.1 2,-0.3 -0.553 20.3-153.1 -94.8 175.2 14.1 19.0 43.0 46 48 A T E -c 28 0A 60 -19,-0.3 2,-0.3 -2,-0.2 -17,-0.2 -0.916 10.0-159.0-142.7 165.4 14.6 22.7 42.1 47 49 A A - 0 0 14 -19,-1.0 6,-0.1 -2,-0.3 -20,-0.0 -0.962 29.8-116.7-145.0 164.0 14.0 25.1 39.2 48 50 A S S S+ 0 0 125 -2,-0.3 2,-0.3 -19,-0.1 3,-0.1 0.577 90.4 24.1 -83.1 -14.9 15.5 28.5 38.3 49 51 A T S > S- 0 0 41 1,-0.1 4,-1.7 30,-0.0 30,-0.1 -0.973 72.5-117.1-145.1 160.2 12.4 30.6 38.5 50 52 A A H > S+ 0 0 14 28,-0.7 4,-2.5 -2,-0.3 29,-0.2 0.850 116.9 59.3 -61.4 -36.5 9.0 30.7 40.2 51 53 A K H > S+ 0 0 66 27,-1.8 4,-1.9 1,-0.2 -1,-0.2 0.926 105.4 47.5 -58.0 -46.2 7.5 30.6 36.7 52 54 A A H > S+ 0 0 18 2,-0.2 4,-1.0 26,-0.2 -1,-0.2 0.853 109.8 52.7 -67.5 -34.4 9.2 27.3 36.0 53 55 A I H >X S+ 0 0 0 -4,-1.7 4,-1.3 1,-0.2 3,-0.8 0.948 110.0 48.7 -62.4 -44.0 8.1 25.9 39.4 54 56 A A H 3< S+ 0 0 1 -4,-2.5 31,-0.4 1,-0.3 -2,-0.2 0.824 105.4 58.1 -66.9 -31.6 4.5 26.9 38.4 55 57 A E H 3< S+ 0 0 95 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.795 116.5 35.1 -64.2 -28.3 4.9 25.2 35.0 56 58 A Q H << S+ 0 0 93 -4,-1.0 2,-0.4 -3,-0.8 -2,-0.2 0.577 111.3 63.0-101.8 -16.0 5.7 21.9 36.8 57 59 A C < - 0 0 2 -4,-1.3 -54,-0.2 1,-0.1 3,-0.1 -0.949 54.1-158.3-124.9 135.2 3.5 22.0 39.9 58 60 A D S S+ 0 0 88 -56,-0.8 31,-1.9 -2,-0.4 2,-0.3 0.597 91.1 33.1 -82.2 -16.5 -0.3 22.0 40.3 59 61 A V E S-bd 3 89A 0 -57,-0.8 -55,-2.9 29,-0.2 2,-0.4 -0.993 70.0-169.5-140.2 139.9 0.1 23.5 43.8 60 62 A I E -bd 4 90A 1 29,-2.2 31,-3.0 -2,-0.3 2,-0.4 -0.999 8.3-154.3-133.5 129.1 2.8 25.8 45.1 61 63 A I E -bd 5 91A 0 -57,-2.8 -55,-2.8 -2,-0.4 2,-0.4 -0.886 9.5-163.6 -96.8 135.5 3.5 26.9 48.7 62 64 A T E -bd 6 92A 0 29,-1.9 31,-2.9 -2,-0.4 32,-0.3 -0.951 11.3-179.1-114.1 141.2 5.2 30.2 49.4 63 65 A X + 0 0 28 -57,-2.5 -54,-0.4 -2,-0.4 -51,-0.2 -0.787 28.7 148.4-137.3 90.6 6.8 31.0 52.8 64 66 A L - 0 0 27 -2,-0.3 31,-0.5 -56,-0.1 -2,-0.0 -0.762 53.7-110.6-129.3 163.8 8.1 34.6 52.5 65 67 A P S S- 0 0 40 0, 0.0 2,-0.3 0, 0.0 30,-0.1 0.766 82.0 -16.9 -70.7 -32.6 8.6 37.5 54.8 66 68 A N S > S- 0 0 42 1,-0.1 4,-2.1 30,-0.1 3,-0.3 -0.951 75.6 -77.7-165.6 173.7 6.0 40.1 53.7 67 69 A S H > S+ 0 0 20 -2,-0.3 4,-3.1 1,-0.2 5,-0.3 0.885 119.4 55.9 -59.2 -45.8 3.6 41.3 51.0 68 70 A P H > S+ 0 0 91 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.904 110.5 47.1 -54.1 -39.8 6.2 42.8 48.6 69 71 A H H > S+ 0 0 68 -3,-0.3 4,-2.3 2,-0.2 -2,-0.2 0.923 113.8 46.1 -67.6 -44.9 8.1 39.5 48.5 70 72 A V H X S+ 0 0 0 -4,-2.1 4,-3.0 1,-0.2 5,-0.3 0.918 112.0 52.1 -63.7 -43.2 5.0 37.5 47.9 71 73 A K H X>S+ 0 0 75 -4,-3.1 4,-2.7 2,-0.2 5,-0.7 0.908 110.4 48.2 -59.6 -42.1 3.8 39.9 45.2 72 74 A E H X5S+ 0 0 97 -4,-2.1 4,-1.3 -5,-0.3 -2,-0.2 0.941 117.0 41.6 -64.5 -45.9 7.2 39.7 43.4 73 75 A V H <5S+ 0 0 17 -4,-2.3 7,-2.6 1,-0.2 -2,-0.2 0.891 124.3 36.4 -68.2 -40.4 7.2 35.9 43.5 74 76 A A H <5S+ 0 0 0 -4,-3.0 7,-2.5 5,-0.3 -2,-0.2 0.869 136.4 13.2 -81.9 -38.8 3.5 35.5 42.6 75 77 A L H <5S+ 0 0 55 -4,-2.7 -3,-0.2 -5,-0.3 -2,-0.2 0.524 103.4 92.9-119.5 -12.0 2.9 38.3 40.2 76 78 A G S >< - 0 0 0 -3,-2.1 3,-1.4 -29,-0.2 4,-0.6 -0.291 68.1 -90.5 -91.9 176.8 6.7 34.8 38.8 80 82 A I H >> S+ 0 0 0 -7,-2.6 4,-1.8 1,-0.3 3,-1.6 0.870 121.9 60.7 -51.9 -43.4 4.1 32.1 39.4 81 83 A I H 34 S+ 0 0 29 -7,-2.5 -1,-0.3 1,-0.3 -6,-0.1 0.762 99.2 56.8 -62.8 -26.8 1.5 33.9 37.3 82 84 A E H <4 S+ 0 0 90 -3,-1.4 -1,-0.3 -6,-0.3 -2,-0.2 0.650 119.4 29.8 -78.6 -16.7 3.6 33.6 34.2 83 85 A G H << S+ 0 0 12 -3,-1.6 2,-0.4 -4,-0.6 -2,-0.2 0.530 94.1 103.0-115.0 -12.1 3.9 29.8 34.5 84 86 A A < - 0 0 10 -4,-1.8 -29,-0.1 -5,-0.2 3,-0.1 -0.595 55.8-149.8 -84.4 127.8 0.6 28.7 36.2 85 87 A K > - 0 0 107 -31,-0.4 3,-2.2 -2,-0.4 -2,-0.1 -0.525 43.7 -72.3 -86.7 162.3 -2.1 27.2 34.1 86 88 A P T 3 S+ 0 0 103 0, 0.0 27,-0.2 0, 0.0 26,-0.2 -0.261 122.9 32.6 -53.7 135.7 -5.8 27.6 35.0 87 89 A G T 3 S+ 0 0 48 25,-3.1 26,-0.1 1,-0.4 25,-0.1 0.200 82.6 134.7 99.0 -14.2 -6.6 25.5 38.1 88 90 A T < - 0 0 2 -3,-2.2 26,-2.4 24,-0.1 2,-0.4 -0.387 46.2-142.2 -60.7 146.5 -3.1 25.9 39.7 89 91 A V E -de 59 114A 4 -31,-1.9 -29,-2.2 24,-0.2 2,-0.5 -0.967 9.9-156.7-119.5 132.2 -3.4 26.7 43.4 90 92 A L E -de 60 115A 0 24,-2.6 26,-2.4 -2,-0.4 2,-0.7 -0.943 3.6-167.8-101.5 125.1 -1.1 29.0 45.5 91 93 A I E -de 61 116A 0 -31,-3.0 -29,-1.9 -2,-0.5 2,-0.8 -0.923 10.5-163.7-106.6 97.8 -1.0 28.3 49.2 92 94 A D E +de 62 117A 0 24,-2.5 26,-2.9 -2,-0.7 -29,-0.2 -0.790 15.0 176.8 -86.9 116.8 0.7 31.3 50.6 93 95 A X + 0 0 0 -31,-2.9 27,-0.6 -2,-0.8 -30,-0.2 0.284 43.0 115.9-102.2 8.2 1.8 30.5 54.1 94 96 A S S S- 0 0 0 -32,-0.3 2,-0.8 25,-0.2 24,-0.1 -0.360 73.3-116.5 -69.7 153.0 3.5 33.9 54.6 95 97 A S + 0 0 20 -31,-0.5 2,-0.3 -30,-0.1 -28,-0.1 -0.853 56.4 149.1 -90.2 107.9 2.3 36.3 57.2 96 98 A I - 0 0 2 -2,-0.8 75,-0.1 -30,-0.1 74,-0.1 -0.918 54.7 -72.2-137.6 165.5 1.1 39.3 55.2 97 99 A A >> - 0 0 25 -2,-0.3 4,-1.9 1,-0.1 3,-0.8 -0.321 41.9-128.5 -56.1 131.0 -1.5 42.1 55.4 98 100 A P H 3> S+ 0 0 4 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.866 110.2 56.7 -49.6 -39.8 -5.0 40.7 54.8 99 101 A L H 3> S+ 0 0 95 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.870 105.6 51.6 -59.1 -39.5 -5.6 43.4 52.1 100 102 A A H <> S+ 0 0 4 -3,-0.8 4,-2.8 2,-0.2 5,-0.3 0.907 106.4 52.8 -65.8 -42.5 -2.5 42.1 50.3 101 103 A S H X S+ 0 0 0 -4,-1.9 4,-2.7 1,-0.2 -2,-0.2 0.932 111.9 46.9 -54.4 -46.1 -3.7 38.5 50.3 102 104 A R H X S+ 0 0 109 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.909 112.5 49.1 -65.8 -40.2 -7.0 39.7 48.8 103 105 A E H X S+ 0 0 84 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.912 113.8 44.8 -62.7 -46.9 -5.2 41.8 46.1 104 106 A I H X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.2 5,-0.2 0.907 112.3 53.3 -66.7 -42.2 -2.9 38.9 45.1 105 107 A S H X S+ 0 0 18 -4,-2.7 4,-2.7 -5,-0.3 -2,-0.2 0.913 109.0 48.8 -57.7 -44.1 -5.8 36.5 45.1 106 108 A D H X S+ 0 0 108 -4,-2.3 4,-1.4 2,-0.2 -1,-0.2 0.904 111.0 50.1 -65.3 -39.7 -7.8 38.8 42.7 107 109 A A H < S+ 0 0 38 -4,-2.0 4,-0.5 1,-0.2 -1,-0.2 0.908 114.2 44.4 -65.0 -41.7 -4.8 39.1 40.4 108 110 A L H ><>S+ 0 0 0 -4,-2.5 5,-2.4 1,-0.2 3,-1.4 0.888 107.3 59.4 -69.9 -37.8 -4.3 35.4 40.3 109 111 A K H ><5S+ 0 0 151 -4,-2.7 3,-1.5 1,-0.3 -1,-0.2 0.830 95.0 63.7 -60.7 -33.9 -8.0 34.7 39.9 110 112 A A T 3<5S+ 0 0 89 -4,-1.4 -1,-0.3 1,-0.3 -2,-0.2 0.761 108.6 42.0 -61.7 -27.3 -8.0 36.8 36.6 111 113 A K T < 5S- 0 0 116 -3,-1.4 -1,-0.3 -4,-0.5 -2,-0.2 0.314 124.5-102.8 -97.7 5.3 -5.6 34.1 35.3 112 114 A G T < 5S+ 0 0 31 -3,-1.5 -25,-3.1 1,-0.3 2,-0.5 0.622 76.3 138.8 82.9 14.9 -7.6 31.1 36.7 113 115 A V < - 0 0 3 -5,-2.4 -1,-0.3 -27,-0.2 -24,-0.2 -0.821 42.2-145.0 -96.6 129.8 -5.2 30.5 39.6 114 116 A E E -e 89 0A 84 -26,-2.4 -24,-2.6 -2,-0.5 2,-0.3 -0.460 15.2-159.9 -89.2 163.2 -6.7 29.8 43.0 115 117 A X E -e 90 0A 10 -26,-0.2 24,-0.4 -2,-0.1 2,-0.4 -0.996 16.7-170.4-151.7 136.8 -5.3 30.9 46.4 116 118 A L E -e 91 0A 0 -26,-2.4 -24,-2.5 -2,-0.3 2,-0.7 -0.977 19.2-143.6-115.2 142.5 -5.4 30.1 50.1 117 119 A D E +eF 92 137A 0 20,-1.7 20,-2.4 -2,-0.4 49,-0.2 -0.936 31.4 165.7-101.1 109.5 -3.9 32.3 52.8 118 120 A A + 0 0 0 -26,-2.9 18,-0.2 -2,-0.7 -23,-0.1 -0.504 6.0 173.6-128.6 60.8 -2.5 29.8 55.3 119 121 A P - 0 0 0 0, 0.0 16,-2.4 0, 0.0 2,-0.3 -0.148 18.9-140.9 -65.0 166.2 -0.1 31.4 57.7 120 122 A V E -G 134 0A 7 -27,-0.6 2,-0.3 14,-0.2 14,-0.2 -0.824 13.8-156.6-130.0 163.5 1.2 29.5 60.7 121 123 A S E +G 133 0A 26 12,-2.5 12,-2.7 -2,-0.3 53,-0.0 -0.993 53.1 81.5-143.9 143.3 2.1 29.7 64.3 122 124 A G S > S- 0 0 25 -2,-0.3 4,-0.6 10,-0.2 -1,-0.1 0.216 77.3-113.1 156.2 -12.5 4.4 27.7 66.6 123 125 A G H >> - 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0 0 75 -5,-2.5 -1,-0.3 -6,-0.1 -2,-0.1 -0.890 65.5-112.4-108.8 133.2 13.7 36.5 93.6 197 199 A N > - 0 0 62 -2,-0.4 4,-1.8 1,-0.2 3,-0.5 -0.454 20.9-143.7 -65.0 123.5 15.6 34.2 91.2 198 200 A P H > S+ 0 0 4 0, 0.0 4,-3.0 0, 0.0 5,-0.2 0.762 97.1 60.2 -66.7 -23.7 13.6 34.2 87.9 199 201 A D H > S+ 0 0 27 94,-0.4 4,-2.7 2,-0.2 5,-0.2 0.918 106.9 46.7 -67.5 -39.5 14.4 30.5 87.2 200 202 A L H > S+ 0 0 101 -3,-0.5 4,-2.5 2,-0.2 -1,-0.2 0.904 112.0 51.6 -65.8 -37.2 12.6 29.6 90.4 201 203 A V H X S+ 0 0 27 -4,-1.8 4,-2.3 2,-0.2 5,-0.3 0.963 110.9 48.0 -60.8 -50.6 9.7 32.0 89.4 202 204 A Y H X S+ 0 0 13 -4,-3.0 4,-1.9 1,-0.2 -2,-0.2 0.945 114.0 46.0 -55.3 -51.0 9.6 30.2 86.0 203 205 A Q H < S+ 0 0 109 -4,-2.7 4,-0.3 1,-0.2 -1,-0.2 0.887 114.5 49.3 -59.5 -39.7 9.6 26.7 87.7 204 206 A A H < S+ 0 0 83 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.819 120.7 31.2 -70.9 -33.8 7.0 27.8 90.2 205 207 A I H >< S+ 0 0 60 -4,-2.3 3,-1.7 -3,-0.2 5,-0.4 0.595 91.0 89.6-103.7 -14.2 4.4 29.4 87.8 206 208 A R T 3< S+ 0 0 118 -4,-1.9 -1,-0.1 1,-0.3 6,-0.1 0.729 91.1 47.9 -63.0 -22.0 4.8 27.4 84.6 207 209 A G T 3 S+ 0 0 81 -4,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.450 105.7 65.6 -95.1 -4.9 2.1 24.9 85.6 208 210 A G S X S- 0 0 48 -3,-1.7 3,-1.6 -4,-0.0 -3,-0.1 0.022 111.6 -60.3-101.7-152.9 -0.6 27.3 86.8 209 211 A L T 3 S+ 0 0 185 1,-0.3 -3,-0.1 -2,-0.0 -4,-0.1 0.693 129.0 62.2 -72.8 -14.9 -2.8 29.9 85.1 210 212 A A T 3 S+ 0 0 60 -5,-0.4 -1,-0.3 2,-0.0 5,-0.1 0.474 80.1 118.6 -83.7 -2.4 0.3 31.9 84.0 211 213 A G < + 0 0 34 -3,-1.6 2,-0.3 -6,-0.2 -4,-0.1 -0.324 35.1 153.9 -68.7 143.3 1.5 28.9 81.9 212 214 A S > - 0 0 33 -6,-0.1 4,-2.0 1,-0.1 5,-0.2 -0.988 57.3-109.1-158.5 165.0 1.9 29.3 78.1 213 215 A T H > S+ 0 0 103 -2,-0.3 4,-2.1 1,-0.2 5,-0.2 0.899 121.1 52.2 -63.2 -39.0 3.6 28.1 75.0 214 216 A V H > S+ 0 0 19 2,-0.2 4,-3.0 1,-0.2 5,-0.5 0.919 106.3 53.6 -61.1 -44.0 5.5 31.4 75.0 215 217 A L H > S+ 0 0 7 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.945 113.7 40.7 -60.0 -48.7 6.6 31.0 78.6 216 218 A D H < S+ 0 0 63 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.819 120.4 44.4 -71.4 -31.1 8.1 27.5 78.0 217 219 A A H < S+ 0 0 44 -4,-2.1 4,-0.4 -5,-0.2 -2,-0.2 0.883 125.8 27.1 -75.6 -39.8 9.7 28.5 74.7 218 220 A K H X S+ 0 0 19 -4,-3.0 4,-2.6 -5,-0.2 5,-0.2 0.748 103.0 70.1-105.5 -27.9 11.1 31.9 75.6 219 221 A A H X S+ 0 0 0 -4,-2.2 4,-2.5 -5,-0.5 5,-0.2 0.937 103.4 47.8 -60.8 -45.6 11.9 32.0 79.3 220 222 A P H > S+ 0 0 29 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.904 111.3 51.8 -59.0 -40.4 14.8 29.5 78.9 221 223 A X H 4>S+ 0 0 31 -4,-0.4 5,-2.8 2,-0.2 4,-0.5 0.929 111.5 46.2 -62.0 -48.9 16.1 31.5 76.0 222 224 A V H ><5S+ 0 0 1 -4,-2.6 3,-1.3 3,-0.2 -1,-0.2 0.947 114.2 46.9 -57.0 -49.5 16.1 34.8 77.9 223 225 A X H 3<5S+ 0 0 4 -4,-2.5 71,-1.2 1,-0.3 -1,-0.2 0.842 114.6 47.0 -69.6 -30.1 17.7 33.3 81.0 224 226 A D T 3<5S- 0 0 90 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.416 112.0-120.6 -86.4 -0.4 20.4 31.6 78.8 225 227 A R T < 5 + 0 0 85 -3,-1.3 2,-0.8 -4,-0.5 -3,-0.2 0.831 62.9 147.9 62.1 34.6 21.0 34.8 76.9 226 228 A N < + 0 0 76 -5,-2.8 -1,-0.2 -6,-0.2 -2,-0.1 -0.869 9.7 156.8-101.6 100.5 20.1 33.1 73.7 227 229 A F + 0 0 27 -2,-0.8 49,-3.0 -3,-0.1 52,-0.1 -0.017 24.9 135.4-112.5 27.1 18.4 35.6 71.4 228 230 A K - 0 0 160 47,-0.2 3,-0.1 -7,-0.1 47,-0.1 -0.602 62.6 -74.5 -76.0 128.7 19.1 33.9 68.1 229 231 A P + 0 0 28 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.398 65.5 138.5 -63.8 142.9 16.2 33.8 65.7 230 232 A G S S- 0 0 11 -2,-0.0 2,-0.5 45,-0.0 -220,-0.1 0.436 96.9 -3.8 76.2-147.0 13.8 32.1 65.9 231 233 A F S S- 0 0 40 -2,-0.1 46,-1.7 -3,-0.1 47,-0.1 -0.943 80.0-127.5-122.0 111.7 11.6 35.0 64.8 232 234 A R B >> -I 276 0B 77 -2,-0.5 4,-1.8 44,-0.2 3,-0.9 -0.253 11.2-129.1 -63.0 139.9 13.3 38.4 64.3 233 235 A I H 3> S+ 0 0 0 42,-2.4 4,-2.6 39,-0.5 5,-0.2 0.882 109.3 62.2 -49.7 -40.5 11.9 41.5 66.0 234 236 A D H 3> S+ 0 0 38 39,-2.6 4,-1.3 1,-0.2 -1,-0.2 0.844 104.6 46.6 -60.0 -36.2 11.9 43.2 62.6 235 237 A L H <> S+ 0 0 32 -3,-0.9 4,-2.0 38,-0.3 -1,-0.2 0.876 110.3 52.0 -70.8 -38.5 9.4 40.7 61.3 236 238 A H H X S+ 0 0 0 -4,-1.8 4,-2.7 1,-0.2 -2,-0.2 0.881 105.1 57.2 -67.4 -33.4 7.2 41.0 64.4 237 239 A I H X S+ 0 0 9 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.919 106.1 49.9 -57.6 -46.4 7.2 44.8 63.9 238 240 A K H X S+ 0 0 38 -4,-1.3 4,-2.2 1,-0.2 -2,-0.2 0.916 111.0 49.3 -59.7 -43.1 5.8 44.2 60.4 239 241 A D H X S+ 0 0 1 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.909 112.2 47.1 -64.5 -44.2 3.1 41.9 61.9 240 242 A L H X S+ 0 0 0 -4,-2.7 4,-2.8 2,-0.2 5,-0.2 0.876 109.1 54.9 -66.5 -36.4 2.1 44.5 64.6 241 243 A A H X S+ 0 0 29 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.927 110.3 46.7 -57.5 -44.9 2.1 47.2 61.9 242 244 A N H X S+ 0 0 26 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.906 111.7 50.8 -63.5 -40.3 -0.4 45.1 60.0 243 245 A A H X S+ 0 0 6 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.926 112.6 45.8 -63.4 -44.3 -2.5 44.4 63.1 244 246 A L H X S+ 0 0 20 -4,-2.8 4,-2.6 2,-0.2 -2,-0.2 0.908 111.6 52.0 -66.3 -41.0 -2.6 48.1 64.0 245 247 A D H X S+ 0 0 106 -4,-2.5 4,-1.5 -5,-0.2 -2,-0.2 0.928 112.0 46.4 -60.4 -45.1 -3.5 49.0 60.4 246 248 A T H X S+ 0 0 47 -4,-2.6 4,-1.9 2,-0.2 3,-0.3 0.935 111.9 50.8 -64.1 -44.2 -6.4 46.5 60.4 247 249 A S H X>S+ 0 0 6 -4,-2.7 4,-1.8 1,-0.2 5,-1.8 0.906 111.2 48.4 -58.6 -43.0 -7.6 47.7 63.8 248 250 A H H <5S+ 0 0 144 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.758 110.6 52.4 -70.9 -23.2 -7.6 51.4 62.5 249 251 A G H <5S+ 0 0 68 -4,-1.5 -2,-0.2 -3,-0.3 -1,-0.2 0.838 121.9 28.6 -78.3 -33.8 -9.5 50.3 59.4 250 252 A V H <5S- 0 0 112 -4,-1.9 -2,-0.2 -5,-0.1 -3,-0.2 0.505 108.4-113.7-107.6 -5.6 -12.3 48.5 61.3 251 253 A G T <5 + 0 0 66 -4,-1.8 -3,-0.2 -5,-0.2 -4,-0.1 0.884 60.0 151.3 72.7 39.1 -12.3 50.5 64.6 252 254 A A < - 0 0 57 -5,-1.8 2,-0.4 -6,-0.2 -1,-0.0 -0.009 48.2-107.1 -80.4-164.0 -11.1 47.8 67.0 253 255 A Q + 0 0 155 1,-0.0 3,-0.2 -2,-0.0 -5,-0.0 -0.922 39.5 165.0-140.8 106.1 -9.1 48.6 70.1 254 256 A L > + 0 0 39 -2,-0.4 4,-2.5 1,-0.1 5,-0.2 -0.306 18.1 140.8-126.0 51.3 -5.4 47.8 70.3 255 257 A P H > S+ 0 0 70 0, 0.0 4,-2.1 0, 0.0 -1,-0.1 0.889 76.8 44.9 -63.6 -43.1 -3.8 49.6 73.3 256 258 A L H > S+ 0 0 117 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.924 114.7 48.6 -72.3 -39.6 -1.4 46.9 74.5 257 259 A T H > S+ 0 0 4 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.913 109.5 53.5 -60.7 -44.3 -0.3 46.1 70.9 258 260 A A H X S+ 0 0 37 -4,-2.5 4,-1.5 1,-0.2 -1,-0.2 0.920 111.2 46.8 -58.7 -41.6 0.3 49.9 70.3 259 261 A A H X S+ 0 0 46 -4,-2.1 4,-1.6 2,-0.2 -2,-0.2 0.935 112.1 47.9 -65.5 -47.1 2.4 50.0 73.5 260 262 A V H X S+ 0 0 5 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.876 105.6 60.7 -67.1 -31.5 4.5 46.9 72.6 261 263 A X H X S+ 0 0 18 -4,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.921 104.2 48.8 -55.7 -44.5 5.0 48.3 69.1 262 264 A E H X S+ 0 0 128 -4,-1.5 4,-2.0 1,-0.2 -1,-0.2 0.860 109.0 53.4 -67.2 -35.4 6.8 51.3 70.6 263 265 A X H X S+ 0 0 27 -4,-1.6 4,-2.3 2,-0.2 -1,-0.2 0.913 108.8 49.3 -60.2 -45.0 8.9 48.9 72.7 264 266 A X H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.870 106.8 55.6 -65.0 -34.2 9.9 47.1 69.5 265 267 A Q H X S+ 0 0 71 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.922 108.4 48.6 -61.1 -42.5 10.7 50.5 67.8 266 268 A A H X S+ 0 0 43 -4,-2.0 4,-1.3 2,-0.2 -2,-0.2 0.917 111.0 50.1 -61.8 -43.5 13.1 51.1 70.8 267 269 A L H <>S+ 0 0 3 -4,-2.3 5,-2.9 2,-0.2 6,-0.4 0.912 110.6 49.1 -61.9 -45.1 14.7 47.6 70.4 268 270 A R H ><5S+ 0 0 100 -4,-2.7 3,-1.6 4,-0.3 5,-0.4 0.930 110.4 51.0 -59.1 -44.4 15.2 48.2 66.6 269 271 A A H 3<5S+ 0 0 90 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.761 109.4 52.3 -65.0 -25.9 16.8 51.5 67.3 270 272 A D T 3<5S- 0 0 90 -4,-1.3 -1,-0.3 -3,-0.3 -2,-0.2 0.083 127.0 -95.6-100.3 20.3 19.1 49.9 69.9 271 273 A G T < 5S+ 0 0 67 -3,-1.6 3,-0.3 -5,-0.1 -3,-0.2 0.590 93.6 113.4 84.1 16.4 20.3 47.1 67.5 272 274 A H > < + 0 0 23 -5,-2.9 3,-1.9 1,-0.2 -39,-0.5 0.297 37.3 106.4-102.3 6.9 17.9 44.3 68.3 273 275 A G T 3 S+ 0 0 4 -5,-0.4 -39,-2.6 -6,-0.4 -38,-0.3 0.790 84.1 45.8 -59.5 -30.2 15.9 44.1 65.1 274 276 A N T 3 S+ 0 0 103 -3,-0.3 -1,-0.3 -41,-0.2 2,-0.2 0.346 95.2 99.7 -96.8 6.5 17.7 40.8 64.0 275 277 A D S < S- 0 0 46 -3,-1.9 -42,-2.4 1,-0.1 -47,-0.2 -0.583 86.9 -91.9 -84.7 153.3 17.3 39.2 67.4 276 278 A D B > -I 232 0B 0 -49,-3.0 3,-2.5 -44,-0.2 -44,-0.2 -0.266 43.0-106.6 -52.7 149.9 14.6 36.7 68.3 277 279 A H G > S+ 0 0 13 -46,-1.7 3,-2.0 1,-0.3 4,-0.2 0.651 113.6 81.8 -66.2 -9.9 11.5 38.3 69.7 278 280 A S G > S+ 0 0 0 1,-0.3 3,-2.3 2,-0.2 -1,-0.3 0.723 73.2 82.3 -56.2 -22.2 12.5 37.0 73.2 279 281 A A G X> + 0 0 0 -3,-2.5 3,-1.0 1,-0.3 4,-0.8 0.577 62.2 87.5 -66.5 -6.1 14.7 40.1 73.1 280 282 A L H X> S+ 0 0 0 -3,-2.0 4,-1.2 1,-0.2 3,-0.7 0.857 79.6 65.8 -54.7 -30.6 11.7 42.0 74.2 281 283 A A H <> S+ 0 0 1 -3,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.874 90.9 61.3 -57.1 -35.9 13.0 41.0 77.6 282 284 A C H <> S+ 0 0 7 -3,-1.0 4,-2.2 1,-0.2 -1,-0.2 0.801 96.6 59.2 -64.9 -30.3 16.1 43.2 76.9 283 285 A Y H S+ 0 0 9 -4,-2.5 5,-1.4 1,-0.2 4,-1.1 0.895 109.2 48.0 -58.9 -40.6 16.1 44.7 81.5 286 288 A K H <5S+ 0 0 93 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.895 115.9 42.0 -71.7 -38.1 17.5 48.0 80.2 287 289 A L H <5S+ 0 0 116 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.876 120.9 41.1 -77.4 -34.6 14.7 50.1 81.8 288 290 A A H <5S- 0 0 28 -4,-2.7 -2,-0.2 2,-0.2 -1,-0.2 0.558 104.1-129.1 -86.9 -10.3 14.7 48.2 85.1 289 291 A K T <5S+ 0 0 177 -4,-1.1 2,-0.3 -5,-0.2 -3,-0.2 0.902 72.3 99.2 58.7 45.7 18.5 48.0 85.3 290 292 A V < - 0 0 36 -5,-1.4 2,-0.4 -6,-0.2 -1,-0.2 -0.980 63.8-132.3-152.1 150.1 18.5 44.2 85.9 291 293 A E - 0 0 116 -2,-0.3 2,-0.9 -3,-0.1 -9,-0.1 -0.854 15.1-132.3-106.9 143.6 19.1 41.1 83.8 292 294 A V + 0 0 2 -2,-0.4 -67,-0.2 -70,-0.1 2,-0.2 -0.828 51.1 146.8 -92.6 103.5 16.9 38.0 83.8 293 295 A T 0 0 48 -2,-0.9 -94,-0.4 -69,-0.1 -69,-0.2 -0.804 360.0 360.0-135.4 170.1 19.4 35.2 84.1 294 296 A R 0 0 131 -71,-1.2 -95,-0.2 -2,-0.2 -94,-0.1 0.782 360.0 360.0 -62.5 360.0 19.8 31.7 85.5