==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 02-JUL-11 3B1F . COMPND 2 MOLECULE: PUTATIVE PREPHENATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS MUTANS; . AUTHOR H.K.KU,N.H.DO,J.S.SONG,S.CHOI,M.H.SHIN,K.J.KIM,S.J.LEE . 284 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16634.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 219 77.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 9.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 2.1 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 . 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 . 14 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 125 44.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.4 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 0 2 0 0 1 1 1 1 2 1 0 0 0 1 0 0 1 0 0 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 3 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 PARALLEL BRIDGES PER LADDER . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 -2 A A > 0 0 116 0, 0.0 3,-0.7 0, 0.0 4,-0.3 0.000 360.0 360.0 360.0 17.0 6.5 43.9 46.7 2 -1 A A G > + 0 0 70 1,-0.3 3,-1.3 2,-0.2 0, 0.0 0.877 360.0 64.6 -63.8 -38.0 8.0 40.6 45.4 3 0 A A G 3 S+ 0 0 65 1,-0.2 -1,-0.3 26,-0.0 28,-0.1 0.869 105.3 46.7 -33.3 -50.0 5.2 40.9 42.8 4 1 A X G < S+ 0 0 148 -3,-0.7 -1,-0.2 2,-0.1 -2,-0.2 0.388 78.2 122.6 -90.4 0.6 7.1 44.1 41.5 5 2 A E < - 0 0 74 -3,-1.3 2,-0.4 -4,-0.3 26,-0.1 -0.461 44.9-160.0 -65.9 133.2 10.7 42.9 41.4 6 3 A E + 0 0 154 -2,-0.2 2,-0.3 26,-0.1 26,-0.1 -0.921 18.0 161.9-110.1 142.1 12.2 43.3 37.9 7 4 A K - 0 0 54 -2,-0.4 26,-3.0 24,-0.3 2,-0.5 -0.970 28.7-149.5-157.3 144.2 15.3 41.4 36.8 8 5 A T E -a 33 0A 31 -2,-0.3 60,-3.0 24,-0.2 61,-1.4 -0.986 17.9-169.3-115.0 122.4 17.0 40.5 33.5 9 6 A I E -ab 34 69A 0 24,-2.4 26,-2.9 -2,-0.5 2,-0.6 -0.943 6.5-156.8-113.2 128.0 18.9 37.2 33.6 10 7 A Y E -ab 35 70A 0 59,-3.0 61,-2.6 -2,-0.5 2,-0.5 -0.932 7.4-169.9-109.5 118.1 21.2 36.4 30.8 11 8 A I E -ab 36 71A 0 24,-2.5 26,-2.5 -2,-0.6 2,-0.7 -0.939 7.0-158.3-110.2 121.7 21.8 32.7 30.3 12 9 A A E S+ab 37 72A 0 59,-2.7 61,-2.7 -2,-0.5 26,-0.2 -0.918 70.8 32.6-102.0 113.9 24.6 31.9 27.8 13 10 A G - 0 0 2 24,-3.3 25,-0.2 -2,-0.7 -1,-0.1 0.524 62.1-156.4 103.0 107.6 24.2 28.3 26.5 14 11 A L + 0 0 0 4,-0.2 118,-0.1 23,-0.1 33,-0.1 -0.265 50.7 121.4-113.5 41.9 20.7 26.9 26.1 15 12 A G S > S- 0 0 23 58,-0.4 4,-2.0 116,-0.2 5,-0.3 0.082 88.2 -61.2 -74.7-158.1 21.5 23.1 26.4 16 13 A L H > S+ 0 0 36 1,-0.2 4,-1.7 2,-0.2 120,-0.4 0.904 137.0 40.0 -54.5 -52.3 20.0 20.9 29.0 17 14 A I H > S+ 0 0 56 2,-0.2 4,-2.3 3,-0.2 5,-0.2 0.954 117.2 45.5 -67.1 -52.9 21.5 22.8 32.0 18 15 A G H > S+ 0 0 1 55,-0.4 4,-2.1 1,-0.2 -4,-0.2 0.936 117.8 44.0 -63.0 -47.0 21.1 26.4 30.8 19 16 A A H X S+ 0 0 0 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.849 113.0 50.5 -63.6 -41.7 17.5 25.8 29.6 20 17 A S H X S+ 0 0 0 -4,-1.7 4,-2.2 -5,-0.3 -1,-0.2 0.852 109.7 51.5 -64.6 -39.6 16.5 23.9 32.7 21 18 A L H X S+ 0 0 1 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.925 107.6 53.0 -59.5 -45.4 17.9 26.6 34.8 22 19 A A H X S+ 0 0 0 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.914 109.4 49.1 -54.7 -47.0 15.8 29.1 32.8 23 20 A L H X S+ 0 0 35 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.901 110.3 50.9 -60.6 -44.5 12.7 27.0 33.6 24 21 A G H X S+ 0 0 0 -4,-2.2 4,-0.9 2,-0.2 143,-0.3 0.823 110.4 50.0 -62.8 -34.0 13.6 26.9 37.3 25 22 A I H >X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 3,-0.9 0.961 110.7 47.2 -64.7 -53.8 14.0 30.7 37.4 26 23 A K H 3< S+ 0 0 49 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.854 101.5 69.0 -59.9 -31.5 10.6 31.4 35.7 27 24 A R H 3< S+ 0 0 86 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.870 116.2 21.2 -56.1 -40.8 9.0 29.0 38.0 28 25 A D H << S+ 0 0 69 -3,-0.9 -1,-0.2 -4,-0.9 -2,-0.2 0.662 133.3 40.8-103.1 -16.4 9.5 31.2 41.1 29 26 A H >< + 0 0 22 -4,-2.6 3,-1.7 -5,-0.1 -1,-0.2 -0.635 62.2 170.1-130.4 78.7 9.9 34.6 39.3 30 27 A P T 3 S+ 0 0 82 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.689 77.7 52.2 -65.8 -20.8 7.4 34.7 36.5 31 28 A H T 3 S+ 0 0 126 -3,-0.1 -24,-0.3 -26,-0.1 2,-0.1 0.475 80.0 107.7 -96.6 -5.6 8.1 38.3 35.8 32 29 A Y S < S- 0 0 6 -3,-1.7 2,-0.4 -26,-0.1 -24,-0.2 -0.496 71.6-125.9 -67.1 144.0 11.8 38.2 35.5 33 30 A K E -a 8 0A 72 -26,-3.0 -24,-2.4 -2,-0.1 2,-0.5 -0.796 22.1-158.4 -88.8 133.9 13.0 38.6 31.8 34 31 A I E -a 9 0A 0 -2,-0.4 20,-2.9 -26,-0.2 21,-1.1 -0.967 7.8-172.2-114.0 124.9 15.2 35.8 30.6 35 32 A V E -ac 10 55A 3 -26,-2.9 -24,-2.5 -2,-0.5 2,-0.4 -0.940 12.2-151.9-115.5 141.5 17.5 36.5 27.6 36 33 A G E -ac 11 56A 0 19,-2.7 21,-2.0 -2,-0.4 2,-0.4 -0.909 15.8-161.4-124.0 140.5 19.4 33.7 25.9 37 34 A Y E +ac 12 57A 26 -26,-2.5 -24,-3.3 -2,-0.4 2,-0.3 -0.965 21.3 161.9-106.8 137.6 22.6 33.0 24.0 38 35 A N - 0 0 20 19,-2.3 6,-0.1 -2,-0.4 -2,-0.0 -0.936 29.5-153.1-151.8 137.8 23.1 29.9 21.9 39 36 A R S S+ 0 0 189 -2,-0.3 -1,-0.2 4,-0.0 2,-0.1 1.000 79.9 59.2 -66.6 -70.0 25.6 29.0 19.1 40 37 A S S > S- 0 0 64 1,-0.1 4,-1.0 4,-0.0 3,-0.1 -0.362 80.4-132.2 -68.5 143.7 23.7 26.3 17.1 41 38 A D H > S+ 0 0 103 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.813 95.4 63.5 -63.2 -38.4 20.3 27.3 15.7 42 39 A R H > S+ 0 0 158 1,-0.2 4,-2.2 2,-0.2 3,-0.4 0.941 104.0 41.4 -58.9 -59.2 18.3 24.3 16.9 43 40 A S H > S+ 0 0 17 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.799 114.5 55.2 -60.1 -31.9 18.6 24.7 20.7 44 41 A R H X S+ 0 0 28 -4,-1.0 4,-2.0 2,-0.2 -1,-0.2 0.870 107.9 47.2 -67.4 -41.6 18.0 28.4 20.4 45 42 A D H X S+ 0 0 82 -4,-2.1 4,-2.7 -3,-0.4 -2,-0.2 0.947 111.0 50.5 -69.6 -47.3 14.7 27.9 18.4 46 43 A I H X S+ 0 0 32 -4,-2.2 4,-1.8 1,-0.2 6,-0.3 0.969 110.3 52.1 -51.1 -51.4 13.3 25.4 20.8 47 44 A A H <>S+ 0 0 0 -4,-1.9 5,-1.6 1,-0.3 6,-1.2 0.896 111.0 45.2 -53.9 -46.9 14.1 27.7 23.7 48 45 A L H ><5S+ 0 0 80 -4,-2.0 3,-0.9 1,-0.2 -1,-0.3 0.896 112.8 55.4 -62.7 -35.6 12.3 30.6 22.0 49 46 A E H 3<5S+ 0 0 156 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.770 107.2 43.8 -62.2 -45.8 9.3 28.2 21.2 50 47 A R T 3<5S- 0 0 120 -4,-1.8 -1,-0.3 -3,-0.2 -2,-0.1 -0.052 112.1-112.5 -97.4 22.4 8.5 26.9 24.7 51 48 A G T < 5S+ 0 0 49 -3,-0.9 -3,-0.2 -5,-0.1 -2,-0.1 0.770 76.6 136.5 43.5 31.2 8.8 30.4 26.2 52 49 A I S - 0 0 86 1,-0.1 3,-1.6 2,-0.0 4,-0.5 -0.902 68.4-157.8-111.5 106.3 26.1 36.9 19.4 60 57 A F T 3 S+ 0 0 10 -2,-0.7 3,-0.4 1,-0.3 4,-0.4 0.794 89.2 53.7 -48.2 -34.7 27.3 36.5 23.0 61 58 A K T >> S+ 0 0 121 1,-0.2 3,-0.7 2,-0.1 4,-0.6 0.754 86.6 84.1 -75.6 -22.2 27.9 40.2 23.5 62 59 A V T <4 S+ 0 0 75 -3,-1.6 -1,-0.2 1,-0.3 -2,-0.1 0.825 102.9 25.1 -60.2 -39.1 24.5 41.4 22.5 63 60 A F T >> S+ 0 0 14 -4,-0.5 3,-0.7 -3,-0.4 4,-0.6 0.514 96.5 96.5-100.0 -6.6 22.8 40.8 25.9 64 61 A A G X4 S+ 0 0 0 -3,-0.7 3,-1.0 -4,-0.4 28,-0.5 0.865 81.7 47.2 -56.1 -48.0 25.8 41.2 28.2 65 62 A A G 3< S+ 0 0 50 -4,-0.6 -1,-0.2 1,-0.2 27,-0.2 0.742 111.2 53.1 -70.0 -25.4 25.5 44.9 29.3 66 63 A L G <4 S+ 0 0 105 -3,-0.7 -1,-0.2 -4,-0.1 -2,-0.2 0.544 85.7 105.8 -81.4 -17.5 21.8 44.7 30.1 67 64 A A << - 0 0 0 -3,-1.0 25,-0.4 -4,-0.6 -58,-0.2 -0.471 48.2-167.8 -80.1 141.3 21.9 41.7 32.4 68 65 A D S S+ 0 0 45 -60,-3.0 28,-1.9 1,-0.3 2,-0.4 0.686 90.0 20.2 -86.1 -26.4 21.5 41.9 36.2 69 66 A V E -bd 9 96A 3 -61,-1.4 -59,-3.0 26,-0.2 2,-0.4 -0.995 69.8-163.5-143.3 134.7 22.7 38.2 36.4 70 67 A I E -bd 10 97A 0 26,-2.4 28,-2.4 -2,-0.4 2,-0.5 -0.993 3.9-169.5-123.0 127.1 24.7 36.3 33.8 71 68 A I E -bd 11 98A 0 -61,-2.6 -59,-2.7 -2,-0.4 2,-0.8 -0.971 11.9-150.0-116.8 125.1 24.9 32.5 34.0 72 69 A L E +b 12 0A 0 26,-2.9 28,-0.3 -2,-0.5 -59,-0.2 -0.845 23.9 166.9-100.7 105.1 27.4 30.8 31.8 73 70 A A + 0 0 17 -61,-2.7 -58,-0.4 -2,-0.8 -55,-0.4 -0.234 40.0 105.1-114.1 44.1 26.1 27.3 30.9 74 71 A V S S- 0 0 29 1,-0.3 26,-0.2 -57,-0.1 5,-0.1 -0.576 83.7 -62.8-110.1 177.2 28.4 26.4 28.0 75 72 A P > - 0 0 96 0, 0.0 4,-2.6 0, 0.0 -1,-0.3 -0.050 56.9 -95.8 -67.1 175.1 31.3 23.8 28.4 76 73 A I H > S+ 0 0 8 1,-0.3 4,-1.5 2,-0.2 25,-0.1 0.873 121.3 44.1 -59.9 -43.8 34.2 24.4 30.7 77 74 A K H > S+ 0 0 103 1,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.850 113.5 49.8 -71.2 -36.0 36.6 25.9 28.1 78 75 A K H > S+ 0 0 93 2,-0.2 4,-3.5 1,-0.2 5,-0.2 0.870 103.3 61.2 -71.3 -32.9 34.0 28.2 26.5 79 76 A T H X S+ 0 0 1 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.934 107.5 45.6 -54.3 -49.9 33.0 29.4 30.0 80 77 A I H X S+ 0 0 27 -4,-1.5 4,-3.1 2,-0.2 -2,-0.2 0.961 110.9 52.6 -59.9 -47.5 36.6 30.8 30.4 81 78 A D H X S+ 0 0 60 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.960 111.5 47.1 -51.5 -47.9 36.5 32.2 26.8 82 79 A F H X S+ 0 0 5 -4,-3.5 4,-2.9 2,-0.2 -1,-0.2 0.891 108.7 53.9 -67.1 -34.0 33.3 34.0 27.8 83 80 A I H X S+ 0 0 0 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.941 107.4 52.3 -61.9 -43.8 34.8 35.2 31.1 84 81 A K H X S+ 0 0 92 -4,-3.1 4,-0.7 1,-0.2 3,-0.4 0.963 112.6 45.1 -53.0 -51.2 37.7 36.7 29.0 85 82 A I H >< S+ 0 0 51 -4,-2.5 3,-0.8 1,-0.2 -2,-0.2 0.883 109.4 54.0 -65.9 -37.7 35.1 38.5 26.8 86 83 A L H >< S+ 0 0 0 -4,-2.9 3,-1.5 1,-0.2 -1,-0.2 0.854 96.7 69.5 -63.3 -31.8 33.0 39.8 29.7 87 84 A A H 3< S+ 0 0 17 -4,-1.9 -1,-0.2 -3,-0.4 -2,-0.2 0.739 104.0 39.8 -58.2 -31.0 36.2 41.3 31.3 88 85 A D T << S+ 0 0 128 -3,-0.8 2,-0.3 -4,-0.7 -1,-0.3 0.231 98.1 94.6-109.8 22.4 36.4 44.0 28.6 89 86 A L S < S- 0 0 37 -3,-1.5 2,-1.0 -4,-0.2 -28,-0.0 -0.743 80.8-118.6 -97.2 154.1 32.7 44.8 28.3 90 87 A D - 0 0 140 -2,-0.3 2,-0.1 28,-0.0 3,-0.1 -0.807 45.8-175.7 -84.4 95.5 31.0 47.6 30.2 91 88 A L - 0 0 29 -2,-1.0 -26,-0.2 -5,-0.2 3,-0.1 -0.413 34.8 -74.7 -93.6 169.3 28.5 45.5 32.2 92 89 A K > - 0 0 91 -28,-0.5 3,-1.9 -25,-0.4 2,-0.2 -0.256 66.0 -83.4 -60.9 151.4 25.8 46.7 34.5 93 90 A E T 3 S- 0 0 171 1,-0.3 -1,-0.2 -3,-0.1 27,-0.1 -0.343 111.8 -5.2 -60.9 118.1 27.0 48.0 37.8 94 91 A D T 3 S+ 0 0 62 25,-2.4 -1,-0.3 -2,-0.2 26,-0.2 0.817 81.9 179.6 68.1 27.5 27.5 44.9 40.0 95 92 A V < - 0 0 2 -3,-1.9 26,-2.9 24,-0.4 2,-0.6 -0.260 28.8-126.8 -48.9 144.5 26.1 42.3 37.7 96 93 A I E -de 69 121A 14 -28,-1.9 -26,-2.4 24,-0.2 2,-0.4 -0.958 28.5-165.4 -99.5 122.2 26.4 38.8 39.4 97 94 A I E +de 70 122A 0 24,-3.1 26,-1.6 -2,-0.6 2,-0.3 -0.911 14.2 163.3-109.6 138.1 28.2 36.4 37.1 98 95 A T E -de 71 123A 0 -28,-2.4 -26,-2.9 -2,-0.4 26,-0.2 -0.971 20.8-150.6-151.0 162.4 28.2 32.7 37.6 99 96 A D - 0 0 0 24,-0.6 -26,-0.1 -2,-0.3 27,-0.1 -0.191 15.3-139.1-114.4-156.1 29.0 29.5 35.8 100 97 A A + 0 0 19 -28,-0.3 26,-0.1 -26,-0.2 -27,-0.1 0.113 42.7 157.5-159.4 22.5 27.7 25.9 36.0 101 98 A G - 0 0 6 24,-0.3 -2,-0.1 1,-0.1 3,-0.1 -0.193 48.4-134.9 -60.7 142.0 30.9 23.9 35.6 102 99 A S S S+ 0 0 28 1,-0.2 2,-0.4 24,-0.1 -1,-0.1 0.655 100.0 49.2 -66.9 -19.2 31.3 20.3 36.8 103 100 A T > - 0 0 0 1,-0.1 4,-0.5 81,-0.0 -1,-0.2 -0.977 68.4-169.6-126.2 117.3 34.7 21.4 38.2 104 101 A K H > + 0 0 0 -2,-0.4 4,-2.2 73,-0.3 5,-0.2 0.870 67.6 66.1 -69.3 -42.4 34.9 24.6 40.3 105 102 A Y H > S+ 0 0 93 72,-0.6 4,-2.4 1,-0.2 5,-0.1 0.863 101.1 42.6 -63.7 -45.6 38.6 25.5 40.9 106 103 A E H > S+ 0 0 69 134,-0.4 4,-2.3 2,-0.2 -1,-0.2 0.908 115.1 50.6 -65.6 -42.0 39.9 26.4 37.4 107 104 A I H X S+ 0 0 0 -4,-0.5 4,-2.5 2,-0.2 -2,-0.2 0.909 111.1 48.7 -64.0 -42.5 36.8 28.4 36.5 108 105 A V H X S+ 0 0 8 -4,-2.2 4,-2.5 1,-0.2 5,-0.2 0.946 110.8 50.4 -61.9 -48.0 37.1 30.4 39.7 109 106 A R H X S+ 0 0 144 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.882 110.2 50.2 -53.0 -45.2 40.7 31.0 39.2 110 107 A A H X S+ 0 0 13 -4,-2.3 4,-2.6 1,-0.2 5,-0.3 0.917 110.2 50.3 -64.8 -40.2 40.0 32.3 35.6 111 108 A A H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.922 111.7 46.8 -60.6 -44.6 37.3 34.6 37.0 112 109 A E H X S+ 0 0 57 -4,-2.5 4,-0.7 1,-0.2 -1,-0.2 0.870 114.4 49.0 -66.3 -34.9 39.6 36.1 39.6 113 110 A Y H < S+ 0 0 167 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.942 121.8 30.9 -69.2 -43.1 42.3 36.5 37.0 114 111 A Y H < S+ 0 0 84 -4,-2.6 3,-0.2 1,-0.2 -2,-0.2 0.780 125.9 36.2 -91.5 -29.3 40.2 38.2 34.4 115 112 A L H >< S+ 0 0 0 -4,-2.5 3,-2.4 -5,-0.3 5,-0.3 0.326 76.0 111.4-110.2 2.5 37.6 40.1 36.3 116 113 A K T 3< S+ 0 0 117 -4,-0.7 -1,-0.2 1,-0.3 -2,-0.1 0.777 84.0 43.3 -56.3 -28.5 39.4 41.4 39.3 117 114 A D T 3 S+ 0 0 132 -3,-0.2 -1,-0.3 2,-0.1 -2,-0.1 0.137 95.2 95.4-104.0 16.8 39.3 45.1 38.3 118 115 A K S < S- 0 0 57 -3,-2.4 2,-2.0 2,-0.1 -28,-0.0 -0.839 83.1-120.0-103.3 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149 -2,-0.4 3,-0.8 1,-0.3 4,-0.5 0.747 80.1 63.0 -66.3 -30.0 33.2 -15.3 23.0 211 212 A X H 3> S+ 0 0 76 1,-0.2 4,-2.1 2,-0.2 3,-0.4 0.690 81.7 87.4 -71.9 -11.6 31.2 -16.0 26.1 212 213 A T H <> S+ 0 0 38 -3,-1.5 4,-0.9 1,-0.3 -1,-0.2 0.836 87.8 47.7 -46.5 -46.9 32.2 -12.6 27.6 213 214 A K H <4 S+ 0 0 161 -3,-0.8 -1,-0.3 -4,-0.3 -2,-0.2 0.853 117.1 44.1 -66.4 -39.0 29.3 -10.8 25.9 214 215 A H H < S+ 0 0 125 -4,-0.5 -2,-0.2 -3,-0.4 -1,-0.2 0.808 112.2 47.7 -80.5 -28.2 26.8 -13.4 27.1 215 216 A F H < S+ 0 0 163 -4,-2.1 2,-0.2 2,-0.1 -1,-0.2 0.522 78.3 114.5 -93.8 -9.3 27.9 -14.0 30.7 216 217 A A < - 0 0 29 -4,-0.9 2,-0.1 -5,-0.2 -3,-0.0 -0.454 48.8-179.4 -61.6 128.3 28.1 -10.4 31.7 217 218 A A > - 0 0 60 -2,-0.2 4,-2.5 1,-0.0 3,-0.5 -0.385 45.4 -62.7-120.7-160.7 25.4 -9.8 34.3 218 219 A G H > S+ 0 0 34 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.840 127.1 59.9 -53.9 -35.6 23.9 -7.0 36.5 219 220 A G H > S+ 0 0 52 2,-0.2 4,-1.0 1,-0.2 -1,-0.2 0.965 111.8 37.7 -53.9 -51.1 27.2 -6.6 38.3 220 221 A F H 4 S+ 0 0 55 -3,-0.5 3,-0.4 1,-0.2 4,-0.4 0.903 113.2 55.4 -76.8 -43.4 29.1 -5.7 35.2 221 222 A R H >X S+ 0 0 135 -4,-2.5 3,-0.6 1,-0.2 4,-0.6 0.842 108.8 50.3 -50.5 -37.3 26.2 -3.7 33.6 222 223 A D H 3< S+ 0 0 110 -4,-1.9 4,-0.3 1,-0.3 -1,-0.2 0.664 109.0 50.2 -81.4 -27.6 26.1 -1.5 36.7 223 224 A X T 3< S+ 0 0 108 -4,-1.0 -1,-0.3 -3,-0.4 -2,-0.2 0.462 117.2 39.1 -91.7 4.3 29.8 -0.8 36.7 224 225 A T T X4 S+ 0 0 7 -3,-0.6 3,-1.6 -4,-0.4 4,-0.3 0.449 83.2 98.9-125.0 0.8 29.9 0.2 33.2 225 226 A R G >< S+ 0 0 148 -4,-0.6 3,-2.5 1,-0.3 -3,-0.1 0.941 82.1 54.6 -58.5 -48.8 26.7 2.2 32.7 226 227 A I G > S+ 0 0 79 1,-0.3 3,-1.6 -4,-0.3 -1,-0.3 0.608 86.6 81.7 -62.9 -12.2 28.4 5.6 33.1 227 228 A A G < S+ 0 0 29 -3,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.740 79.1 72.8 -55.3 -23.8 30.8 4.6 30.3 228 229 A E G < S+ 0 0 164 -3,-2.5 -1,-0.3 -4,-0.3 -2,-0.2 0.467 77.3 117.5 -72.0 3.1 27.9 5.7 28.2 229 230 A S S < S- 0 0 43 -3,-1.6 -3,-0.0 1,-0.1 -2,-0.0 -0.100 77.3 -84.3 -79.8 172.6 28.6 9.4 28.9 230 231 A E > - 0 0 110 1,-0.1 4,-1.9 2,-0.0 5,-0.2 -0.589 32.1-148.7 -82.1 124.9 29.5 12.3 26.6 231 232 A P H > S+ 0 0 92 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.795 89.8 59.4 -69.2 -31.6 33.3 12.4 25.9 232 233 A G H > S+ 0 0 44 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.962 110.0 43.5 -57.8 -56.5 33.7 16.2 25.4 233 234 A X H > S+ 0 0 77 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.957 115.4 48.2 -58.5 -46.5 32.4 16.9 28.8 234 235 A W H X S+ 0 0 33 -4,-1.9 4,-2.3 1,-0.2 -1,-0.2 0.862 109.4 54.1 -63.9 -34.7 34.4 14.1 30.5 235 236 A T H X S+ 0 0 78 -4,-2.3 4,-2.7 2,-0.2 -1,-0.2 0.921 108.6 46.5 -63.1 -47.1 37.6 15.2 28.7 236 237 A S H X S+ 0 0 15 -4,-2.1 4,-1.0 2,-0.2 -1,-0.2 0.815 110.0 55.3 -71.1 -26.4 37.4 18.8 30.0 237 238 A I H >X S+ 0 0 2 -4,-1.8 4,-0.7 -5,-0.2 3,-0.5 0.956 111.1 44.7 -66.4 -47.8 36.6 17.6 33.5 238 239 A L H >< S+ 0 0 58 -4,-2.3 3,-1.0 1,-0.2 -2,-0.2 0.937 113.3 49.4 -60.6 -46.0 39.8 15.5 33.4 239 240 A L H 3< S+ 0 0 95 -4,-2.7 -1,-0.2 1,-0.2 3,-0.2 0.634 116.1 43.1 -69.7 -17.6 41.9 18.3 31.9 240 241 A T H << S+ 0 0 3 -4,-1.0 -134,-0.4 -3,-0.5 -1,-0.2 0.385 120.0 41.8-105.5 5.5 40.6 20.8 34.6 241 242 A N S + 0 0 110 -3,-0.2 4,-3.1 1,-0.2 5,-0.3 0.905 66.2 48.7 -61.9 -54.4 44.3 16.7 36.7 243 244 A E H > S+ 0 0 167 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.883 114.1 43.3 -54.1 -54.3 46.0 16.6 40.2 244 245 A A H > S+ 0 0 16 2,-0.2 4,-2.4 3,-0.1 -1,-0.2 0.921 117.1 46.8 -57.6 -50.9 43.1 15.1 42.1 245 246 A V H X S+ 0 0 6 -4,-2.0 4,-2.3 2,-0.2 5,-0.2 0.961 112.6 48.9 -61.5 -45.9 42.3 12.5 39.4 246 247 A L H X S+ 0 0 110 -4,-3.1 4,-2.3 -5,-0.3 -1,-0.2 0.875 109.7 53.9 -58.9 -37.4 46.0 11.5 38.9 247 248 A D H X S+ 0 0 89 -4,-1.9 4,-2.3 -5,-0.3 -1,-0.2 0.938 109.4 47.3 -66.0 -42.6 46.2 11.1 42.7 248 249 A R H X S+ 0 0 49 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.842 111.2 51.0 -62.8 -40.7 43.2 8.8 42.8 249 250 A I H X S+ 0 0 58 -4,-2.3 4,-1.8 2,-0.2 -1,-0.2 0.909 112.1 45.9 -64.5 -43.8 44.6 6.7 39.9 250 251 A E H X S+ 0 0 91 -4,-2.3 4,-1.8 -5,-0.2 -2,-0.2 0.913 113.9 49.2 -64.8 -39.6 48.0 6.3 41.6 251 252 A N H X S+ 0 0 39 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.886 109.7 52.5 -69.2 -37.5 46.3 5.4 45.0 252 253 A F H X S+ 0 0 78 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.853 105.1 54.4 -66.1 -36.9 44.1 2.9 43.2 253 254 A K H X S+ 0 0 121 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.921 108.2 49.8 -59.1 -44.7 47.1 1.2 41.6 254 255 A Q H X S+ 0 0 92 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.937 109.7 51.0 -62.6 -41.5 48.7 0.8 45.1 255 256 A R H X S+ 0 0 135 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.890 109.5 50.4 -64.3 -38.2 45.4 -0.7 46.3 256 257 A L H X S+ 0 0 101 -4,-2.1 4,-3.3 2,-0.2 -1,-0.2 0.887 107.9 53.2 -66.2 -36.2 45.4 -3.1 43.4 257 258 A D H X S+ 0 0 100 -4,-2.1 4,-2.8 2,-0.2 -2,-0.2 0.898 107.9 51.0 -64.4 -46.0 49.0 -4.1 44.2 258 259 A E H X S+ 0 0 121 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.950 113.8 45.0 -52.6 -47.0 47.9 -4.9 47.9 259 260 A V H X S+ 0 0 34 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.938 112.3 50.9 -68.1 -40.8 45.1 -7.1 46.5 260 261 A S H X S+ 0 0 46 -4,-3.3 4,-2.5 1,-0.2 -1,-0.2 0.932 109.3 51.2 -62.2 -44.2 47.4 -8.7 44.0 261 262 A N H X S+ 0 0 95 -4,-2.8 4,-2.6 1,-0.2 -1,-0.2 0.891 108.3 52.5 -55.7 -41.5 50.0 -9.5 46.8 262 263 A L H <>S+ 0 0 42 -4,-2.1 5,-2.4 2,-0.2 4,-0.3 0.930 109.9 47.4 -64.0 -42.9 47.3 -11.1 48.9 263 264 A I H ><5S+ 0 0 109 -4,-2.1 3,-1.7 2,-0.2 -2,-0.2 0.933 111.9 50.3 -60.9 -46.4 46.2 -13.4 46.0 264 265 A K H 3<5S+ 0 0 159 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.931 112.0 47.9 -61.8 -41.8 49.8 -14.4 45.3 265 266 A A T 3<5S- 0 0 70 -4,-2.6 -1,-0.3 -5,-0.2 -2,-0.2 0.548 105.5-132.0 -73.0 -3.8 50.3 -15.2 48.9 266 267 A R T < 5 + 0 0 213 -3,-1.7 2,-1.6 -4,-0.3 -3,-0.2 0.913 41.5 173.3 49.1 42.4 47.0 -17.2 49.0 267 268 A D >< + 0 0 60 -5,-2.4 4,-2.1 1,-0.2 -1,-0.2 -0.590 9.1 177.1 -86.0 90.4 46.3 -15.2 52.2 268 269 A E H > S+ 0 0 146 -2,-1.6 4,-2.4 1,-0.2 -1,-0.2 0.875 74.3 49.3 -67.0 -45.4 42.7 -16.3 52.8 269 270 A N H > S+ 0 0 129 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.890 114.0 46.6 -61.5 -37.7 42.1 -14.5 56.0 270 271 A A H > S+ 0 0 26 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.838 112.0 50.2 -74.1 -33.0 43.4 -11.2 54.6 271 272 A I H X S+ 0 0 42 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.940 111.1 49.0 -73.4 -40.6 41.4 -11.6 51.4 272 273 A W H X S+ 0 0 162 -4,-2.4 4,-3.0 2,-0.2 5,-0.2 0.945 110.7 50.1 -55.7 -52.7 38.3 -12.2 53.5 273 274 A A H X S+ 0 0 45 -4,-2.3 4,-2.4 1,-0.2 5,-0.3 0.872 107.7 56.5 -59.6 -35.6 39.0 -9.1 55.7 274 275 A F H X S+ 0 0 73 -4,-2.0 4,-1.2 1,-0.2 -1,-0.2 0.938 112.2 39.5 -62.9 -45.1 39.4 -7.2 52.4 275 276 A F H X S+ 0 0 138 -4,-2.2 4,-1.6 2,-0.2 -2,-0.2 0.890 117.2 49.6 -69.6 -40.2 35.9 -8.1 51.2 276 277 A N H X S+ 0 0 29 -4,-3.0 4,-2.0 2,-0.2 -2,-0.2 0.902 107.3 52.4 -66.3 -42.5 34.2 -7.8 54.6 277 278 A Q H X S+ 0 0 116 -4,-2.4 4,-1.9 -5,-0.2 -1,-0.2 0.890 110.9 47.1 -61.9 -44.0 35.6 -4.4 55.5 278 279 A S H X S+ 0 0 64 -4,-1.2 4,-2.1 -5,-0.3 -1,-0.2 0.795 109.7 53.7 -62.8 -40.7 34.4 -2.9 52.1 279 280 A R H X S+ 0 0 157 -4,-1.6 4,-1.9 2,-0.2 -2,-0.2 0.882 109.9 48.6 -57.8 -42.4 31.0 -4.5 52.6 280 281 A Q H X S+ 0 0 104 -4,-2.0 4,-1.7 2,-0.2 -2,-0.2 0.909 109.8 51.7 -68.5 -42.5 30.8 -2.8 56.0 281 282 A I H X S+ 0 0 87 -4,-1.9 4,-1.8 2,-0.2 -1,-0.2 0.889 106.9 53.0 -59.8 -48.8 31.8 0.6 54.6 282 283 A R H >< S+ 0 0 208 -4,-2.1 3,-1.1 1,-0.2 -1,-0.2 0.975 111.0 46.1 -48.1 -65.0 29.2 0.5 51.9 283 284 A K H 3< S+ 0 0 160 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.831 111.5 55.9 -44.9 -36.9 26.6 -0.2 54.6 284 285 A N H 3< 0 0 133 -4,-1.7 -1,-0.2 -5,-0.1 -2,-0.2 0.676 360.0 360.0 -82.1 -19.8 28.1 2.6 56.7 285 286 A X << 0 0 193 -4,-1.8 0, 0.0 -3,-1.1 0, 0.0 -0.814 360.0 360.0 -82.8 360.0 27.9 5.4 54.1