==== 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 SUGAR BINDING PROTEIN 25-MAY-07 2Q1S . COMPND 2 MOLECULE: PUTATIVE NUCLEOTIDE SUGAR EPIMERASE/ DEHYDRATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BORDETELLA BRONCHISEPTICA; . AUTHOR N.J.HARMER,J.D.KING,C.M.PALMER,D.MASKELL,T.L.BLUNDELL . 336 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14830.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 229 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 10.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.9 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 . 30 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 109 32.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 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 0 0 3 1 1 1 2 0 2 0 2 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 0 4 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 . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 2 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 6 A N 0 0 57 0, 0.0 2,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0-160.9 26.1 25.1 -1.1 2 7 A A > - 0 0 25 1,-0.1 3,-1.0 2,-0.1 235,-0.0 -0.315 360.0-133.4 157.8 152.2 27.7 23.2 -3.9 3 8 A S G > S+ 0 0 102 1,-0.2 3,-1.0 2,-0.2 -1,-0.1 0.267 93.1 98.5 -68.8 2.1 28.3 20.8 -6.6 4 9 A K G 3 S+ 0 0 111 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.1 0.773 82.5 52.5 -55.7 -25.8 31.6 20.7 -4.6 5 10 A L G X S+ 0 0 0 -3,-1.0 3,-2.0 2,-0.1 28,-0.3 0.613 80.8 118.1 -87.7 -11.9 29.8 17.6 -3.2 6 11 A A T < S+ 0 0 32 -3,-1.0 26,-0.3 1,-0.3 25,-0.2 -0.292 88.2 3.0 -55.2 132.4 29.0 16.0 -6.6 7 12 A N T 3 S+ 0 0 127 24,-2.8 -1,-0.3 1,-0.2 25,-0.2 0.618 102.2 132.7 67.2 17.1 30.7 12.6 -6.9 8 13 A T < - 0 0 15 -3,-2.0 25,-1.7 25,-0.0 26,-1.7 -0.500 59.1-118.5 -95.8 166.9 32.1 12.7 -3.4 9 14 A N E -a 34 0A 12 24,-0.2 67,-2.6 -2,-0.2 68,-1.6 -0.909 37.9-175.7-101.4 128.4 32.0 10.1 -0.6 10 15 A V E -ab 35 77A 1 24,-2.6 26,-2.8 -2,-0.5 2,-0.4 -0.955 20.4-153.7-129.9 140.7 30.2 11.2 2.5 11 16 A M E -ab 36 78A 0 66,-2.2 68,-2.8 -2,-0.4 2,-0.5 -0.956 7.0-167.1-107.4 136.3 29.5 9.8 6.0 12 17 A V E > -ab 37 79A 0 24,-2.6 26,-1.9 -2,-0.4 3,-1.4 -0.925 5.7-161.9-121.1 101.3 26.3 10.9 7.8 13 18 A V E 3 S+ab 38 80A 2 66,-2.6 68,-2.7 -2,-0.5 69,-0.2 -0.729 89.0 18.7 -78.1 128.9 26.5 9.9 11.5 14 19 A G T > S+ 0 0 10 24,-3.0 3,-1.8 -2,-0.4 6,-0.4 0.636 87.1 145.9 79.4 17.7 22.9 10.1 12.8 15 20 A G T < + 0 0 1 -3,-1.4 9,-0.2 23,-0.6 24,-0.1 0.510 58.8 62.6 -73.0 -6.8 21.8 9.9 9.1 16 21 A A T 3 S+ 0 0 0 22,-0.2 29,-0.6 4,-0.1 -1,-0.3 0.500 92.0 90.2 -85.1 -6.9 18.7 7.9 9.8 17 22 A G S <> S- 0 0 14 -3,-1.8 4,-2.8 27,-0.2 5,-0.3 0.088 96.1 -82.5 -81.8-167.5 17.2 10.8 11.9 18 23 A F H > S+ 0 0 20 2,-0.2 4,-1.5 3,-0.2 5,-0.1 0.990 127.2 26.6 -63.6 -65.3 15.1 13.8 11.1 19 24 A V H > S+ 0 0 22 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.936 123.7 55.7 -65.4 -40.2 17.7 16.3 9.9 20 25 A G H > S+ 0 0 1 -6,-0.4 4,-2.7 1,-0.2 -2,-0.2 0.896 104.4 49.4 -60.4 -49.8 20.0 13.4 8.8 21 26 A S H X S+ 0 0 15 -4,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.860 113.6 48.8 -56.3 -40.3 17.4 11.7 6.5 22 27 A N H X S+ 0 0 24 -4,-1.5 4,-2.0 -5,-0.3 -1,-0.2 0.875 110.8 49.7 -68.7 -39.6 16.7 15.0 4.8 23 28 A L H X S+ 0 0 0 -4,-2.4 4,-2.9 2,-0.2 -2,-0.2 0.908 109.5 51.5 -61.8 -45.4 20.4 15.7 4.4 24 29 A V H X S+ 0 0 3 -4,-2.7 4,-2.5 -9,-0.2 -2,-0.2 0.941 109.5 50.5 -57.1 -47.4 20.9 12.3 2.8 25 30 A K H X S+ 0 0 63 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.899 112.9 46.1 -56.8 -44.9 18.0 12.9 0.4 26 31 A R H X S+ 0 0 74 -4,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.911 109.8 53.5 -70.3 -36.9 19.6 16.3 -0.6 27 32 A L H <>S+ 0 0 0 -4,-2.9 5,-1.9 1,-0.2 4,-0.2 0.912 108.8 49.6 -62.4 -45.0 23.1 14.8 -1.0 28 33 A L H ><5S+ 0 0 41 -4,-2.5 3,-1.5 1,-0.2 -1,-0.2 0.914 108.6 53.6 -58.6 -42.2 21.7 12.1 -3.4 29 34 A E H 3<5S+ 0 0 129 -4,-2.0 -2,-0.2 1,-0.3 -1,-0.2 0.852 106.1 53.2 -58.7 -36.8 20.0 14.9 -5.4 30 35 A L T 3<5S- 0 0 39 -4,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.455 121.3-112.1 -79.5 -2.3 23.3 16.7 -5.6 31 36 A G T < 5 + 0 0 34 -3,-1.5 -24,-2.8 -4,-0.2 -3,-0.2 0.815 46.6 178.4 78.8 34.3 24.9 13.5 -7.0 32 37 A V < - 0 0 12 -5,-1.9 -1,-0.2 -26,-0.3 -23,-0.1 -0.312 30.1-132.5 -58.7 152.9 27.2 12.3 -4.3 33 38 A N S S+ 0 0 82 -25,-1.7 2,-0.3 -28,-0.3 -24,-0.2 0.882 80.3 0.8 -74.9 -42.5 29.0 9.0 -5.1 34 39 A Q E -a 9 0A 84 -26,-1.7 -24,-2.6 2,-0.0 2,-0.4 -0.994 53.6-160.7-149.8 142.0 28.4 7.3 -1.8 35 40 A V E -ac 10 55A 1 19,-3.1 21,-2.8 -2,-0.3 2,-0.7 -0.993 8.3-161.6-122.7 121.8 26.7 8.0 1.5 36 41 A H E -ac 11 56A 6 -26,-2.8 -24,-2.6 -2,-0.4 2,-0.5 -0.920 11.0-162.6-100.6 104.7 27.7 5.9 4.6 37 42 A V E -ac 12 57A 0 19,-3.0 21,-3.1 -2,-0.7 2,-0.5 -0.817 6.3-171.7 -87.8 125.2 24.9 6.3 7.1 38 43 A V E +ac 13 58A 2 -26,-1.9 -24,-3.0 -2,-0.5 -23,-0.6 -0.984 25.1 144.4-117.2 114.5 25.9 5.2 10.6 39 44 A D - 0 0 13 19,-2.3 22,-0.1 -2,-0.5 21,-0.1 -0.943 43.2-157.1-156.0 129.9 22.9 5.2 12.9 40 45 A N - 0 0 33 -2,-0.3 21,-0.1 19,-0.2 19,-0.1 0.402 44.0-123.6 -86.5 -0.2 21.9 3.0 15.9 41 46 A L > + 0 0 21 19,-0.1 3,-0.6 1,-0.1 143,-0.3 0.701 64.2 142.9 66.3 24.5 18.2 3.9 15.4 42 47 A L T 3 S+ 0 0 16 1,-0.2 142,-2.0 141,-0.2 -1,-0.1 0.875 87.6 7.1 -66.0 -35.8 18.0 5.0 19.0 43 48 A S T 3 S+ 0 0 22 140,-0.3 2,-0.3 40,-0.1 -1,-0.2 -0.075 124.4 75.1-133.2 36.6 15.6 7.9 18.0 44 49 A A < - 0 0 5 -3,-0.6 2,-0.4 -27,-0.1 139,-0.3 -0.878 68.6-124.2-145.3 163.9 15.0 7.0 14.3 45 50 A E > - 0 0 35 -29,-0.6 3,-1.9 -2,-0.3 -4,-0.1 -0.951 21.3-129.1-117.2 139.3 13.1 4.6 12.1 46 51 A K G > S+ 0 0 67 -2,-0.4 3,-2.4 1,-0.3 -1,-0.1 0.759 103.7 73.6 -54.8 -30.5 14.7 2.4 9.4 47 52 A I G 3 S+ 0 0 115 1,-0.3 -1,-0.3 3,-0.0 -31,-0.0 0.627 87.0 65.3 -64.0 -9.8 12.2 3.7 6.9 48 53 A N G < S+ 0 0 33 -3,-1.9 -1,-0.3 -32,-0.2 -2,-0.2 0.386 89.1 74.1 -92.2 3.3 14.1 6.9 6.9 49 54 A V S < S- 0 0 18 -3,-2.4 -1,-0.1 -4,-0.1 -33,-0.1 -0.883 82.6-136.2-119.0 108.1 17.2 5.2 5.4 50 55 A P - 0 0 53 0, 0.0 2,-1.0 0, 0.0 -2,-0.1 -0.047 9.7-128.3 -63.7 151.0 16.8 4.5 1.7 51 56 A D + 0 0 115 3,-0.0 5,-0.1 5,-0.0 -2,-0.0 -0.751 55.3 152.2 -98.2 89.2 17.8 1.2 0.1 52 57 A H > - 0 0 76 -2,-1.0 3,-0.9 3,-0.2 0, 0.0 -0.787 59.8-121.2-130.9 146.4 19.9 2.8 -2.6 53 58 A P T 3 S+ 0 0 135 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.806 116.8 46.7 -64.2 -25.6 22.9 1.6 -4.6 54 59 A A T 3 S+ 0 0 19 -20,-0.1 -19,-3.1 -22,-0.0 2,-0.5 0.510 97.8 84.6 -91.1 -9.8 24.8 4.7 -3.2 55 60 A V E < -c 35 0A 20 -3,-0.9 2,-0.5 -21,-0.2 -3,-0.2 -0.862 53.4-172.0-102.6 121.6 23.7 4.3 0.5 56 61 A R E -c 36 0A 123 -21,-2.8 -19,-3.0 -2,-0.5 2,-0.6 -0.953 13.8-156.3-102.8 130.4 25.6 2.0 2.8 57 62 A F E -c 37 0A 59 -2,-0.5 2,-0.7 -21,-0.2 -19,-0.2 -0.933 13.2-171.4-117.1 117.1 23.9 1.6 6.2 58 63 A S E -c 38 0A 14 -21,-3.1 -19,-2.3 -2,-0.6 2,-2.0 -0.905 11.1-158.4-101.6 106.3 25.8 0.6 9.4 59 64 A E + 0 0 120 -2,-0.7 2,-0.3 -21,-0.2 -19,-0.2 -0.549 58.6 106.0 -84.4 75.0 23.1 0.0 12.1 60 65 A T S S- 0 0 46 -2,-2.0 2,-0.2 -21,-0.1 -19,-0.1 -0.990 78.0 -96.3-156.8 143.2 25.7 0.5 14.7 61 66 A S > - 0 0 25 -2,-0.3 3,-1.8 -22,-0.1 6,-0.2 -0.511 27.6-131.2 -63.5 138.5 26.7 3.2 17.3 62 67 A I T 3 S+ 0 0 6 1,-0.3 -1,-0.1 -2,-0.2 6,-0.1 0.625 107.6 64.9 -63.2 -16.8 29.4 5.5 16.2 63 68 A T T 3 S+ 0 0 10 36,-0.1 2,-0.3 44,-0.1 -1,-0.3 0.496 73.0 119.7 -80.8 -3.8 31.1 4.7 19.6 64 69 A D <> - 0 0 70 -3,-1.8 4,-2.7 1,-0.1 5,-0.2 -0.459 58.5-148.6 -67.5 122.3 31.5 1.1 18.6 65 70 A D H > S+ 0 0 109 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.911 95.4 48.6 -60.3 -44.2 35.3 0.3 18.7 66 71 A A H > S+ 0 0 70 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.934 112.5 48.7 -60.7 -46.7 35.1 -2.3 15.9 67 72 A L H > S+ 0 0 13 1,-0.2 4,-0.9 2,-0.2 3,-0.4 0.958 112.4 48.5 -59.1 -50.8 33.2 0.0 13.6 68 73 A L H >< S+ 0 0 13 -4,-2.7 3,-1.0 1,-0.2 -1,-0.2 0.917 111.2 48.8 -55.2 -45.4 35.6 2.9 14.3 69 74 A A H 3< S+ 0 0 71 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.805 108.2 57.2 -68.3 -25.4 38.7 0.7 13.6 70 75 A S H 3< S+ 0 0 56 -4,-1.9 -1,-0.3 -3,-0.4 -2,-0.2 0.653 81.1 110.3 -75.3 -21.7 37.0 -0.5 10.4 71 76 A L << - 0 0 1 -3,-1.0 2,-0.3 -4,-0.9 -3,-0.0 -0.325 56.1-152.9 -62.8 139.5 36.6 3.0 9.0 72 77 A Q - 0 0 111 -2,-0.0 2,-2.4 43,-0.0 3,-0.2 -0.773 29.6-105.2-111.5 157.2 38.9 3.8 6.0 73 78 A D S S+ 0 0 63 -2,-0.3 43,-0.1 1,-0.2 -2,-0.0 -0.428 85.6 114.7 -79.6 65.3 40.2 7.2 4.8 74 79 A E + 0 0 59 -2,-2.4 2,-0.4 42,-0.0 -1,-0.2 0.168 45.2 100.9-121.3 13.6 37.7 7.2 1.9 75 80 A Y - 0 0 6 -3,-0.2 -65,-0.2 1,-0.1 3,-0.1 -0.877 42.4-175.0-112.1 134.1 35.5 10.2 2.9 76 81 A D S S+ 0 0 10 -67,-2.6 43,-3.1 -2,-0.4 44,-1.1 0.781 81.5 19.7 -83.8 -36.8 35.5 13.6 1.5 77 82 A Y E -bd 10 120A 10 -68,-1.6 -66,-2.2 41,-0.2 2,-0.4 -0.990 60.2-164.9-138.6 141.9 32.9 14.9 4.0 78 83 A V E -bd 11 121A 0 42,-1.9 44,-2.7 -2,-0.4 2,-0.5 -1.000 3.9-164.2-125.7 130.7 31.6 13.8 7.3 79 84 A F E -bd 12 122A 0 -68,-2.8 -66,-2.6 -2,-0.4 2,-0.8 -0.988 6.9-159.5-110.4 118.8 28.4 15.2 8.8 80 85 A H E +bd 13 123A 0 42,-3.3 44,-2.0 -2,-0.5 -66,-0.2 -0.893 32.4 146.4-104.2 95.4 28.1 14.4 12.6 81 86 A L + 0 0 18 -68,-2.7 -67,-0.2 -2,-0.8 -61,-0.1 0.268 25.0 126.1-107.0 -2.5 24.4 14.7 13.4 82 87 A A + 0 0 19 -69,-0.2 2,-0.3 -44,-0.1 42,-0.1 -0.297 28.4 152.6 -64.0 147.8 24.0 12.0 16.1 83 88 A T - 0 0 31 21,-0.0 2,-0.7 2,-0.0 18,-0.2 -0.954 51.9-102.3-158.1 172.3 22.5 13.1 19.4 84 89 A Y - 0 0 13 -2,-0.3 2,-0.6 59,-0.1 6,-0.2 -0.938 59.7-104.2-103.4 104.8 20.5 11.7 22.3 85 90 A H S S- 0 0 32 -2,-0.7 101,-0.1 4,-0.1 2,-0.0 -0.645 70.4 -33.5 -85.1 116.0 17.0 13.0 21.6 86 91 A G > - 0 0 10 -2,-0.6 4,-2.6 3,-0.1 5,-0.2 0.532 56.0 -77.8-144.5-136.1 16.5 15.4 23.5 87 92 A N H > S+ 0 0 68 1,-0.2 4,-1.8 2,-0.2 56,-0.3 0.921 118.6 42.6 -48.3 -56.9 16.5 17.7 26.5 88 93 A Q H > S+ 0 0 65 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.935 114.2 49.6 -63.9 -44.1 13.9 15.8 28.5 89 94 A S H > S+ 0 0 0 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.902 109.8 53.2 -60.3 -40.0 15.3 12.3 27.8 90 95 A S H < S+ 0 0 0 -4,-2.6 7,-0.2 -6,-0.2 -1,-0.2 0.845 107.3 50.7 -66.0 -37.5 18.8 13.6 28.7 91 96 A I H < S+ 0 0 98 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.904 108.6 53.0 -63.1 -41.8 17.6 14.8 32.1 92 97 A H H < S+ 0 0 106 -4,-2.0 -2,-0.2 1,-0.3 -1,-0.2 0.848 130.8 11.3 -60.7 -41.0 16.0 11.5 32.8 93 98 A D X + 0 0 63 -4,-1.8 4,-2.2 -5,-0.2 3,-0.3 -0.666 60.9 178.3-145.7 87.4 19.2 9.6 32.1 94 99 A P H > S+ 0 0 65 0, 0.0 4,-2.1 0, 0.0 -1,-0.1 0.726 85.5 57.4 -59.6 -23.7 22.4 11.7 31.8 95 100 A L H > S+ 0 0 139 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.880 105.9 47.5 -78.6 -37.7 24.5 8.5 31.2 96 101 A A H > S+ 0 0 21 -3,-0.3 4,-1.8 2,-0.2 -1,-0.2 0.904 114.0 50.8 -61.6 -39.1 22.5 7.4 28.2 97 102 A D H X S+ 0 0 2 -4,-2.2 4,-1.1 -7,-0.2 5,-0.5 0.950 108.3 50.8 -61.9 -44.5 22.9 11.0 27.0 98 103 A H H >X>S+ 0 0 90 -4,-2.1 5,-2.7 1,-0.2 4,-2.2 0.919 109.5 49.1 -63.7 -45.2 26.6 10.9 27.5 99 104 A E H 3<5S+ 0 0 77 -4,-2.1 -1,-0.2 1,-0.2 5,-0.2 0.887 123.5 31.9 -59.6 -38.7 27.1 7.7 25.5 100 105 A N H 3<5S+ 0 0 24 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.335 131.4 29.4-105.2 9.6 25.1 9.0 22.6 101 106 A N H <<5S+ 0 0 1 -4,-1.1 -3,-0.2 -3,-0.7 -2,-0.2 0.563 127.9 23.8-141.1 -31.5 25.8 12.7 22.7 102 107 A T T X5S+ 0 0 3 -4,-2.2 4,-1.6 -5,-0.5 3,-0.4 0.767 123.0 44.3-106.6 -53.0 29.3 13.4 24.2 103 108 A L H > S+ 0 0 3 -6,-0.5 4,-2.2 -5,-0.2 -1,-0.2 0.945 104.6 43.1 -53.8 -52.8 30.0 10.0 20.1 105 110 A T H > S+ 0 0 1 -3,-0.4 4,-2.7 1,-0.2 5,-0.3 0.923 114.7 48.6 -62.5 -46.9 31.9 13.2 19.1 106 111 A L H X S+ 0 0 53 -4,-1.6 4,-2.5 2,-0.2 -1,-0.2 0.935 114.3 43.9 -61.6 -50.2 35.1 12.4 20.9 107 112 A K H X S+ 0 0 52 -4,-2.7 4,-1.7 2,-0.2 -1,-0.2 0.882 114.8 50.3 -66.5 -36.9 35.5 8.8 19.5 108 113 A L H X S+ 0 0 0 -4,-2.2 4,-2.4 -5,-0.3 3,-0.2 0.963 113.1 44.6 -62.1 -53.1 34.5 9.9 16.0 109 114 A Y H X S+ 0 0 0 -4,-2.7 4,-1.3 1,-0.2 -2,-0.2 0.890 109.5 56.5 -61.2 -38.5 37.0 12.8 16.0 110 115 A E H < S+ 0 0 89 -4,-2.5 -1,-0.2 -5,-0.3 -2,-0.2 0.886 111.5 43.5 -61.4 -38.4 39.7 10.6 17.5 111 116 A R H >< S+ 0 0 88 -4,-1.7 3,-0.5 -3,-0.2 -2,-0.2 0.876 116.8 45.8 -70.4 -40.9 39.3 8.1 14.6 112 117 A L H >< S+ 0 0 0 -4,-2.4 3,-2.0 1,-0.2 -2,-0.2 0.603 85.4 97.4 -75.9 -12.0 39.1 10.9 11.9 113 118 A K T 3< S+ 0 0 40 -4,-1.3 -1,-0.2 1,-0.3 -2,-0.1 0.637 89.7 34.4 -65.9 -23.7 42.1 12.9 13.2 114 119 A H T < S+ 0 0 119 -3,-0.5 -1,-0.3 -4,-0.2 2,-0.2 0.307 86.9 123.1-109.1 4.8 44.8 11.5 10.8 115 120 A F < - 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0 0 50 -3,-0.4 -1,-0.2 1,-0.1 6,-0.1 -0.919 36.6-169.4 -98.8 103.0 22.7 24.8 30.6 140 158 A D + 0 0 107 -2,-0.8 -1,-0.1 -3,-0.1 3,-0.1 0.592 56.0 17.2 -76.2 -14.4 19.3 23.3 31.4 141 159 A S S > S- 0 0 4 1,-0.1 4,-1.8 -3,-0.1 5,-0.2 -0.977 75.6-106.4-152.4 159.7 20.1 19.6 30.5 142 160 A P H > S+ 0 0 21 0, 0.0 4,-3.0 0, 0.0 5,-0.2 0.870 120.0 61.0 -58.3 -36.5 22.8 17.1 29.9 143 161 A Y H > S+ 0 0 52 -56,-0.3 4,-2.3 1,-0.2 5,-0.2 0.931 102.7 48.9 -50.8 -51.0 21.8 17.4 26.3 144 162 A S H > S+ 0 0 17 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.904 112.7 48.1 -61.5 -39.0 22.7 21.1 26.3 145 163 A M H X S+ 0 0 74 -4,-1.8 4,-2.9 1,-0.2 -1,-0.2 0.932 109.7 52.2 -66.1 -46.7 26.1 20.3 27.9 146 164 A S H X S+ 0 0 3 -4,-3.0 4,-2.1 2,-0.2 -2,-0.2 0.906 107.6 52.4 -56.6 -40.2 26.8 17.5 25.4 147 165 A K H X S+ 0 0 8 -4,-2.3 4,-1.1 1,-0.2 -1,-0.2 0.943 112.9 44.3 -63.7 -40.6 26.1 19.9 22.5 148 166 A I H >X S+ 0 0 33 -4,-1.9 4,-2.2 1,-0.2 3,-0.5 0.911 109.1 56.8 -67.8 -41.6 28.5 22.5 23.9 149 167 A F H 3X S+ 0 0 84 -4,-2.9 4,-2.6 1,-0.3 -1,-0.2 0.892 102.0 55.9 -60.2 -36.6 31.1 19.8 24.7 150 168 A G H 3X S+ 0 0 0 -4,-2.1 4,-2.0 2,-0.2 -1,-0.3 0.826 104.9 53.3 -67.2 -28.7 31.1 18.8 21.0 151 169 A E H - 0 0 3 -2,-0.3 3,-1.2 49,-0.2 134,-0.1 -0.902 68.7 -16.3 151.2-170.9 9.5 19.6 8.5 176 194 A P T 3 S+ 0 0 16 0, 0.0 -154,-0.1 0, 0.0 3,-0.1 -0.289 112.4 39.0 -58.5 146.3 8.9 16.2 6.7 177 195 A G T 3 S+ 0 0 6 1,-0.3 2,-0.8 135,-0.1 -156,-0.1 0.258 76.6 117.7 97.9 -9.5 10.7 13.2 8.2 178 196 A E < - 0 0 6 -3,-1.2 2,-0.6 -160,-0.1 -1,-0.3 -0.841 49.0-165.8 -88.9 111.5 10.3 14.0 11.9 179 197 A I > - 0 0 4 -2,-0.8 3,-2.1 -3,-0.1 -161,-0.1 -0.895 20.2-124.8-106.5 118.6 8.2 11.1 13.1 180 198 A L T 3 S+ 0 0 4 -2,-0.6 12,-0.2 1,-0.3 13,-0.2 -0.338 99.8 17.5 -55.0 132.5 6.5 11.3 16.5 181 199 A G T 3 S+ 0 0 0 10,-1.3 -1,-0.3 11,-0.8 11,-0.2 0.508 86.8 166.7 83.8 2.1 7.6 8.2 18.6 182 200 A A < - 0 0 4 -3,-2.1 -1,-0.2 10,-0.2 -137,-0.2 -0.260 49.9 -8.3 -54.7 133.4 10.6 7.5 16.3 183 201 A G S S- 0 0 3 -139,-0.3 -140,-0.3 -140,-0.2 -141,-0.2 -0.353 106.1 -17.0 85.0-157.0 13.1 5.0 17.8 184 202 A R S S- 0 0 125 -142,-2.0 2,-0.3 -143,-0.3 146,-0.1 -0.437 76.0 -87.5 -85.4 157.1 13.3 3.4 21.3 185 203 A W - 0 0 83 1,-0.1 -1,-0.1 -2,-0.1 -2,-0.0 -0.494 39.6-169.1 -57.9 120.7 11.6 4.6 24.5 186 204 A R - 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0 0 20 -2,-0.3 3,-0.1 -28,-0.3 -1,-0.1 0.744 34.1-141.3 -77.6 -30.1 15.7 31.8 9.6 250 268 A G + 0 0 46 38,-0.2 2,-0.4 1,-0.2 -27,-0.1 0.576 67.8 107.3 77.1 8.3 16.1 35.2 11.3 251 269 A K - 0 0 129 -29,-0.3 2,-0.4 2,-0.0 -29,-0.3 -0.981 59.0-146.8-126.9 127.5 12.3 35.3 11.8 252 270 A E - 0 0 107 -2,-0.4 2,-0.4 -31,-0.2 -31,-0.2 -0.750 13.2-175.3 -95.8 137.4 10.4 34.7 15.1 253 271 A T E -H 220 0C 18 -33,-2.9 -33,-2.5 -2,-0.4 2,-0.1 -0.999 21.8-129.8-127.5 132.6 7.0 33.1 15.2 254 272 A S E > -H 219 0C 15 -2,-0.4 4,-2.4 -35,-0.3 -35,-0.3 -0.416 22.0-118.2 -75.7 156.6 5.0 32.8 18.4 255 273 A I H > S+ 0 0 13 -37,-2.7 4,-2.7 -39,-0.4 5,-0.2 0.871 116.4 57.8 -62.9 -33.3 3.5 29.4 19.4 256 274 A A H > S+ 0 0 1 -40,-2.3 4,-2.3 -38,-0.3 -1,-0.2 0.909 109.1 43.7 -61.5 -42.5 0.1 31.0 19.2 257 275 A D H > S+ 0 0 56 -41,-0.3 4,-2.8 2,-0.2 5,-0.2 0.876 111.1 54.4 -72.9 -40.1 0.7 31.9 15.5 258 276 A L H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.969 112.9 43.4 -50.5 -54.7 2.2 28.5 14.8 259 277 A A H X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.895 112.3 53.3 -60.3 -42.5 -1.0 26.9 16.2 260 278 A T H X S+ 0 0 55 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.948 112.0 45.0 -57.1 -50.0 -3.2 29.4 14.3 261 279 A K H X S+ 0 0 50 -4,-2.8 4,-2.5 2,-0.2 5,-0.2 0.894 113.1 49.3 -62.2 -47.8 -1.5 28.6 11.0 262 280 A I H X S+ 0 0 0 -4,-2.6 4,-2.4 -5,-0.2 6,-0.3 0.916 112.3 48.9 -59.8 -44.4 -1.6 24.8 11.5 263 281 A N H X>S+ 0 0 14 -4,-2.6 4,-2.1 -5,-0.2 5,-1.7 0.946 112.4 48.2 -60.1 -45.4 -5.3 25.0 12.4 264 282 A E H <5S+ 0 0 134 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.893 114.5 45.0 -66.0 -39.1 -6.1 27.1 9.3 265 283 A I H <5S+ 0 0 43 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.867 120.2 40.4 -70.9 -37.9 -4.1 24.8 7.0 266 284 A T H <5S- 0 0 35 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.690 107.4-120.0 -84.1 -21.2 -5.6 21.6 8.5 267 285 A G T <5 + 0 0 45 -4,-2.1 2,-0.8 1,-0.2 -3,-0.2 0.703 51.6 163.8 83.4 23.4 -9.2 22.8 8.9 268 286 A N < - 0 0 14 -5,-1.7 -1,-0.2 -6,-0.3 -2,-0.1 -0.674 16.5-174.8 -78.2 110.2 -9.0 22.3 12.7 269 287 A N + 0 0 162 -2,-0.8 -1,-0.1 -3,-0.1 -5,-0.0 0.342 40.6 118.7 -91.2 4.8 -12.0 24.3 14.0 270 288 A T S S- 0 0 48 1,-0.1 -60,-0.1 -62,-0.1 -62,-0.1 -0.244 70.4 -86.9 -72.6 162.1 -11.3 23.8 17.7 271 289 A E - 0 0 84 -62,-0.0 -61,-0.5 1,-0.0 2,-0.4 -0.197 28.8-147.0 -71.4 156.3 -10.6 26.6 20.1 272 290 A L - 0 0 40 -63,-0.1 2,-2.0 2,-0.1 -1,-0.0 -0.967 6.3-149.7-124.3 114.4 -7.2 28.2 20.9 273 291 A D + 0 0 80 -2,-0.4 -58,-0.3 -63,-0.4 2,-0.2 -0.481 40.6 163.3 -78.0 71.1 -6.5 29.5 24.4 274 292 A R - 0 0 124 -2,-2.0 -58,-0.2 -58,-0.1 -59,-0.1 -0.647 21.3-164.1 -98.2 150.7 -4.1 32.3 23.2 275 293 A L - 0 0 104 -60,-2.0 2,-0.2 -2,-0.2 -19,-0.1 -0.882 31.9 -91.1-128.7 156.3 -2.9 35.4 25.1 276 294 A P - 0 0 75 0, 0.0 2,-0.3 0, 0.0 -59,-0.1 -0.459 43.2-116.5 -69.7 137.4 -1.2 38.6 24.0 277 295 A K - 0 0 120 -2,-0.2 -62,-0.0 -61,-0.1 -59,-0.0 -0.606 33.1-160.2 -73.9 132.1 2.6 38.5 24.1 278 296 A R > - 0 0 130 -2,-0.3 3,-1.7 1,-0.1 4,-0.4 -0.686 31.7-103.6-111.4 161.9 4.1 40.9 26.6 279 297 A P G > S+ 0 0 109 0, 0.0 3,-0.6 0, 0.0 4,-0.4 0.798 119.8 52.0 -55.4 -29.5 7.7 42.4 26.8 280 298 A W G 3 S+ 0 0 179 1,-0.2 3,-0.1 2,-0.2 -3,-0.0 0.590 90.1 79.8 -80.5 -10.0 8.6 40.1 29.7 281 299 A D G < S+ 0 0 58 -3,-1.7 -1,-0.2 1,-0.2 -62,-0.1 0.734 111.7 14.6 -72.5 -22.5 7.5 36.9 27.9 282 300 A N < 0 0 48 -3,-0.6 -1,-0.2 -4,-0.4 -2,-0.2 0.295 360.0 360.0-137.2 14.0 10.7 36.6 25.8 283 301 A S 0 0 109 -4,-0.4 -2,-0.1 -3,-0.1 -3,-0.1 0.659 360.0 360.0 -60.9 360.0 13.3 39.0 27.4 284 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 285 303 A K 0 0 102 0, 0.0 2,-0.4 0, 0.0 -3,-0.0 0.000 360.0 360.0 360.0 -66.1 16.2 36.6 24.7 286 304 A R + 0 0 91 -3,-0.0 2,-0.3 0, 0.0 -3,-0.0 -0.680 360.0 174.3 -99.0 124.1 18.8 35.6 22.1 287 305 A F - 0 0 78 -2,-0.4 2,-0.1 -67,-0.1 -39,-0.1 -0.945 40.5 -96.1-118.0 147.3 18.3 34.1 18.6 288 306 A G - 0 0 30 -2,-0.3 -38,-0.2 1,-0.1 -117,-0.1 -0.322 29.4-126.4 -68.5 134.4 21.1 33.5 16.1 289 307 A S - 0 0 39 1,-0.1 3,-0.4 -2,-0.1 -43,-0.3 -0.636 9.5-156.2 -76.5 131.1 22.0 36.0 13.4 290 308 A P > + 0 0 19 0, 0.0 4,-1.7 0, 0.0 5,-0.1 0.345 68.5 99.8 -83.8 5.0 22.1 34.5 9.9 291 309 A E H > S+ 0 0 78 2,-0.2 4,-2.4 1,-0.2 5,-0.3 0.869 74.3 53.4 -67.6 -38.5 24.5 37.2 8.6 292 310 A K H >>S+ 0 0 35 -3,-0.4 4,-3.6 1,-0.2 5,-0.5 0.989 111.7 45.1 -62.0 -54.8 27.8 35.3 8.7 293 311 A A H >5S+ 0 0 0 -47,-0.4 6,-2.1 -4,-0.3 4,-1.5 0.842 113.3 52.5 -51.3 -37.2 26.4 32.3 6.6 294 312 A R H X5S+ 0 0 99 -4,-1.7 4,-0.7 4,-0.2 -1,-0.2 0.934 117.0 37.4 -64.1 -45.7 24.8 34.7 4.2 295 313 A R H <5S+ 0 0 147 -4,-2.4 -2,-0.2 -3,-0.3 -3,-0.2 0.904 128.4 30.0 -75.4 -46.0 28.1 36.7 3.7 296 314 A E H <5S+ 0 0 85 -4,-3.6 -3,-0.2 -5,-0.3 -2,-0.1 0.782 134.6 25.3 -86.2 -31.4 30.6 33.8 3.7 297 315 A L H < - 0 0 47 -2,-0.6 4,-2.9 1,-0.1 5,-0.3 -0.270 17.5-112.5 -72.2 158.4 8.6 30.9 5.1 305 323 A I H > S+ 0 0 29 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.870 119.0 52.3 -57.9 -36.8 6.7 29.4 8.1 306 324 A D H > S+ 0 0 72 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.951 113.5 40.4 -64.4 -50.8 3.6 29.3 5.8 307 325 A D H > S+ 0 0 90 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.923 116.4 49.8 -65.2 -42.0 5.2 27.4 3.0 308 326 A G H X S+ 0 0 0 -4,-2.9 4,-2.5 1,-0.2 -1,-0.2 0.907 109.8 51.5 -66.1 -39.9 7.2 25.0 5.3 309 327 A L H X S+ 0 0 0 -4,-2.0 4,-2.9 -5,-0.3 5,-0.3 0.916 108.2 51.0 -63.4 -44.2 4.1 24.2 7.3 310 328 A R H X S+ 0 0 82 -4,-1.9 4,-2.8 1,-0.2 -2,-0.2 0.940 112.0 47.7 -56.2 -47.7 2.1 23.3 4.2 311 329 A K H X S+ 0 0 102 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.899 114.3 46.7 -59.9 -44.4 4.9 21.0 3.1 312 330 A T H X S+ 0 0 5 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.923 113.5 47.1 -64.2 -46.1 5.1 19.4 6.5 313 331 A I H X S+ 0 0 5 -4,-2.9 4,-2.9 2,-0.2 5,-0.2 0.913 109.9 54.3 -63.2 -42.9 1.4 18.9 6.9 314 332 A E H X S+ 0 0 80 -4,-2.8 4,-2.1 -5,-0.3 -2,-0.2 0.960 112.1 44.1 -57.4 -47.5 1.2 17.4 3.4 315 333 A W H X S+ 0 0 56 -4,-2.1 4,-1.5 1,-0.2 -1,-0.2 0.893 112.5 51.6 -63.9 -41.3 3.8 14.9 4.3 316 334 A T H < S+ 0 0 12 -4,-2.4 4,-0.3 2,-0.2 -1,-0.2 0.921 110.1 49.3 -63.2 -44.0 2.2 14.1 7.7 317 335 A K H >< S+ 0 0 108 -4,-2.9 3,-1.2 1,-0.2 4,-0.3 0.938 110.3 50.1 -57.1 -49.2 -1.2 13.5 6.1 318 336 A A H 3< S+ 0 0 85 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.792 122.4 33.8 -63.1 -27.1 0.3 11.2 3.4 319 337 A N T 3X S+ 0 0 53 -4,-1.5 4,-2.5 -5,-0.2 -1,-0.3 0.163 80.6 116.3-113.7 16.0 2.1 9.2 6.2 320 338 A L H <> S+ 0 0 32 -3,-1.2 4,-3.0 -4,-0.3 5,-0.2 0.875 75.9 50.7 -60.5 -43.9 -0.3 9.4 9.1 321 339 A A H > S+ 0 0 77 -4,-0.3 4,-2.0 1,-0.2 -1,-0.2 0.909 112.8 47.0 -58.9 -42.9 -1.1 5.6 9.4 322 340 A V H > S+ 0 0 65 -3,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.903 113.5 48.8 -66.2 -42.4 2.6 4.8 9.4 323 341 A I H X S+ 0 0 5 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.919 108.8 52.9 -65.6 -42.3 3.2 7.5 12.0 324 342 A E H X S+ 0 0 51 -4,-3.0 4,-2.0 1,-0.2 -1,-0.2 0.884 108.3 50.4 -59.1 -40.0 0.4 6.3 14.2 325 343 A Q H X S+ 0 0 91 -4,-2.0 4,-0.5 2,-0.2 -1,-0.2 0.867 110.9 49.3 -66.8 -38.5 1.8 2.7 14.2 326 344 A I H >< S+ 0 0 17 -4,-1.8 3,-1.2 1,-0.2 4,-0.3 0.949 111.4 48.9 -64.6 -49.0 5.2 4.0 15.2 327 345 A M H >< S+ 0 0 15 -4,-2.7 3,-1.7 1,-0.2 -2,-0.2 0.851 103.2 62.5 -56.2 -39.8 3.7 6.1 18.1 328 346 A R H >< S+ 0 0 68 -4,-2.0 3,-1.6 1,-0.3 4,-0.3 0.672 83.1 76.1 -67.7 -15.4 1.7 3.2 19.4 329 347 A K T << S+ 0 0 106 -3,-1.2 -1,-0.3 -4,-0.5 3,-0.2 0.778 97.9 49.0 -66.5 -21.0 4.8 1.2 20.1 330 348 A H T <> S+ 0 0 6 -3,-1.7 4,-3.1 -4,-0.3 -1,-0.3 0.296 76.1 108.1 -98.7 8.2 5.1 3.4 23.2 331 349 A D H <> S+ 0 0 94 -3,-1.6 4,-1.8 1,-0.2 -1,-0.2 0.905 82.9 44.7 -52.9 -48.5 1.5 3.1 24.5 332 350 A S H > S+ 0 0 91 -4,-0.3 4,-2.1 -3,-0.2 -1,-0.2 0.893 114.4 47.8 -64.0 -44.7 2.5 1.0 27.5 333 351 A A H > S+ 0 0 26 1,-0.2 4,-1.7 -4,-0.2 -2,-0.2 0.925 111.7 51.9 -62.0 -46.7 5.5 3.1 28.4 334 352 A L H < S+ 0 0 55 -4,-3.1 -2,-0.2 1,-0.2 -1,-0.2 0.833 109.9 49.4 -55.1 -39.3 3.3 6.2 28.1 335 353 A A H < S+ 0 0 85 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.889 113.1 45.5 -70.6 -41.0 0.8 4.7 30.5 336 354 A T H < S+ 0 0 112 -4,-2.1 -2,-0.2 -5,-0.1 -1,-0.2 0.749 82.6 121.5 -71.4 -27.0 3.4 3.7 33.1 337 355 A Y < 0 0 119 -4,-1.7 -149,-0.1 1,-0.3 -3,-0.0 -0.164 360.0 360.0 -54.6 112.0 5.1 7.1 33.1 338 356 A G 0 0 114 -2,-0.1 -1,-0.3 -150,-0.0 -2,-0.1 0.265 360.0 360.0 81.6 360.0 5.1 8.7 36.5