==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SYNTHASE 20-OCT-03 1UQT . COMPND 2 MOLECULE: ALPHA, ALPHA-TREHALOSE-PHOSPHATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR R.P.GIBSON,C.A.TARLING,S.ROBERTS,S.G.WITHERS,G.J.DAVIES . 902 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35733.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 656 72.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 125 13.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 34 3.8 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 . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.7 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 . 47 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 93 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 325 36.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 19 2.1 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 4 2 0 4 2 6 2 0 2 2 6 0 0 2 2 0 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 2 4 9 3 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 PARALLEL BRIDGES PER LADDER . 2 0 1 4 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 2 0 0 0 2 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 1 A S 0 0 90 0, 0.0 120,-0.1 0, 0.0 121,-0.1 0.000 360.0 360.0 360.0-115.9 37.5 43.6 -6.7 2 2 A R - 0 0 57 1,-0.1 120,-3.2 31,-0.1 2,-0.5 -0.237 360.0-141.2 -57.3 132.0 37.2 39.8 -7.3 3 3 A L E -ab 33 122A 5 29,-2.4 31,-2.0 118,-0.2 2,-0.5 -0.827 14.7-170.0 -99.9 130.7 37.4 37.7 -4.1 4 4 A V E -ab 34 123A 0 118,-3.2 120,-2.8 -2,-0.5 2,-0.4 -0.982 9.1-169.6-116.0 127.9 39.3 34.4 -4.1 5 5 A V E -ab 35 124A 0 29,-2.8 31,-2.8 -2,-0.5 2,-0.4 -0.968 4.4-168.2-120.0 130.9 38.8 32.3 -1.0 6 6 A V E +ab 36 125A 1 118,-2.4 120,-2.3 -2,-0.4 2,-0.3 -0.973 16.0 154.6-121.4 136.1 40.8 29.2 -0.1 7 7 A S E - 0 0 8 29,-1.7 31,-0.4 -2,-0.4 120,-0.1 -0.980 54.3-105.8-151.4 155.0 40.0 26.8 2.7 8 8 A N E S+ 0 0 12 118,-0.5 30,-0.7 -2,-0.3 2,-0.3 0.820 108.9 23.8 -58.1 -36.0 40.7 23.1 3.4 9 9 A R E S-a 38 0A 139 28,-0.1 2,-0.2 30,-0.1 30,-0.1 -0.924 73.3-162.5-120.0 157.7 37.1 22.2 2.6 10 10 A I - 0 0 30 28,-0.6 11,-0.1 -2,-0.3 49,-0.0 -0.703 14.2-131.3-122.6-179.4 34.5 24.1 0.5 11 11 A A - 0 0 35 -2,-0.2 -2,-0.0 10,-0.1 6,-0.0 -0.846 14.4-162.3-140.1 100.8 30.7 24.0 0.2 12 12 A P - 0 0 71 0, 0.0 -2,-0.0 0, 0.0 48,-0.0 -0.512 44.3 -88.2 -77.2 155.2 29.0 23.8 -3.2 13 13 A P 0 0 83 0, 0.0 4,-0.0 0, 0.0 41,-0.0 0.757 360.0 360.0 -30.1 -74.8 25.2 24.7 -3.4 14 14 A D 0 0 206 2,-0.0 0, 0.0 0, 0.0 0, 0.0 -0.575 360.0 360.0 -86.0 360.0 23.5 21.3 -2.6 15 ! 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 16 19 A S 0 0 125 0, 0.0 2,-0.5 0, 0.0 -2,-0.0 0.000 360.0 360.0 360.0 82.9 23.4 22.4 4.8 17 20 A A - 0 0 53 1,-0.1 -6,-0.0 4,-0.1 5,-0.0 -0.515 360.0-156.8 -84.1 113.4 25.2 25.7 5.3 18 21 A G > - 0 0 27 -2,-0.5 4,-1.7 1,-0.0 -1,-0.1 -0.134 33.3 -90.3 -79.8 178.0 27.4 26.0 8.3 19 22 A G H > S+ 0 0 8 1,-0.2 4,-0.9 2,-0.2 204,-0.1 0.880 122.3 39.0 -58.9 -49.9 28.6 29.1 10.1 20 23 A L H > S+ 0 0 49 1,-0.2 4,-2.4 2,-0.2 3,-0.2 0.869 110.6 61.2 -71.1 -37.8 31.8 29.9 8.2 21 24 A A H > S+ 0 0 14 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.860 101.2 52.0 -57.6 -40.0 30.3 29.0 4.8 22 25 A V H X S+ 0 0 31 -4,-1.7 4,-1.8 2,-0.2 -1,-0.2 0.840 110.1 50.4 -68.8 -31.7 27.6 31.7 5.1 23 26 A G H X S+ 0 0 1 -4,-0.9 4,-2.0 -3,-0.2 -2,-0.2 0.948 112.1 45.4 -67.0 -49.2 30.3 34.3 5.8 24 27 A I H X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 -2,-0.2 0.910 113.7 49.7 -60.4 -42.7 32.4 33.2 2.8 25 28 A L H X S+ 0 0 26 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.861 108.1 52.3 -69.2 -35.7 29.4 33.1 0.5 26 29 A G H X S+ 0 0 26 -4,-1.8 4,-1.3 2,-0.2 -1,-0.2 0.910 112.2 48.0 -63.2 -40.7 28.2 36.6 1.6 27 30 A A H X S+ 0 0 3 -4,-2.0 4,-2.0 1,-0.2 5,-0.2 0.933 115.1 43.4 -61.8 -50.7 31.7 37.8 0.8 28 31 A L H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.761 109.7 56.6 -68.0 -31.0 31.8 36.1 -2.6 29 32 A K H < S+ 0 0 130 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.803 110.7 45.3 -75.0 -27.7 28.2 37.2 -3.5 30 33 A A H < S+ 0 0 84 -4,-1.3 -2,-0.2 -3,-0.2 -1,-0.2 0.920 129.4 23.2 -75.1 -46.3 29.2 40.8 -3.0 31 34 A A H < S- 0 0 34 -4,-2.0 -2,-0.2 -5,-0.1 -3,-0.2 0.761 99.4-132.8 -88.2 -28.4 32.5 40.7 -4.9 32 35 A G < + 0 0 2 -4,-2.4 -29,-2.4 -5,-0.2 2,-0.3 0.005 50.8 114.2 72.6 159.5 32.0 37.8 -7.2 33 36 A G E -ac 3 57A 4 23,-2.2 25,-1.6 -31,-0.2 2,-0.4 -0.996 53.8 -46.0 151.4-147.6 34.9 35.3 -7.3 34 37 A L E -ac 4 58A 4 -31,-2.0 -29,-2.8 -2,-0.3 2,-0.5 -0.944 20.4-158.8-134.4 137.6 36.2 31.9 -6.6 35 38 A W E -ac 5 59A 5 23,-2.8 25,-2.7 -2,-0.4 2,-0.4 -0.985 23.9-176.7-117.4 121.0 36.1 29.4 -3.7 36 39 A F E +ac 6 60A 1 -31,-2.8 -29,-1.7 -2,-0.5 2,-0.3 -0.925 18.4 110.8-121.1 134.3 39.0 26.9 -4.0 37 40 A G E - c 0 61A 2 23,-2.2 25,-0.8 -2,-0.4 -29,-0.2 -0.982 60.5 -45.8 178.8 179.4 39.8 23.9 -1.7 38 41 A W E -ac 9 62A 11 -30,-0.7 -28,-0.6 -31,-0.4 25,-0.2 -0.318 39.4-140.1 -64.5 138.2 40.1 20.1 -1.0 39 42 A S E - 0 0 41 23,-2.6 -1,-0.1 2,-0.2 24,-0.1 0.569 35.8-117.8 -72.9 -12.3 37.1 18.0 -2.1 40 43 A G E S+ 0 0 27 1,-0.3 2,-0.3 22,-0.3 23,-0.1 0.239 81.1 115.2 85.0 -11.9 37.2 15.8 1.0 41 44 A E E - 0 0 119 21,-0.2 23,-1.5 2,-0.1 -1,-0.3 -0.666 54.8-150.2 -93.3 143.9 37.9 12.8 -1.3 42 45 A T E + c 0 64A 53 -2,-0.3 23,-0.2 21,-0.2 2,-0.1 -0.795 59.0 39.2-103.9 157.8 41.1 10.7 -1.4 43 46 A G S S+ 0 0 22 21,-1.7 -2,-0.1 -2,-0.3 21,-0.1 -0.126 82.6 57.5 90.9 167.7 42.3 9.1 -4.6 44 47 A N + 0 0 99 1,-0.1 19,-0.3 19,-0.1 3,-0.2 0.797 49.4 160.2 35.7 64.3 42.4 10.0 -8.3 45 48 A E + 0 0 71 1,-0.2 -1,-0.1 17,-0.1 20,-0.1 0.559 59.5 75.7 -88.3 -12.5 44.4 13.3 -8.1 46 49 A D S S+ 0 0 158 2,-0.0 -1,-0.2 0, 0.0 -2,-0.0 0.983 75.4 92.2 -53.1 -59.6 45.4 13.2 -11.8 47 50 A Q S S- 0 0 108 -3,-0.2 16,-0.2 1,-0.1 3,-0.1 0.156 87.3 -87.9 -54.0 151.3 42.0 14.4 -13.0 48 51 A P - 0 0 116 0, 0.0 -1,-0.1 0, 0.0 2,-0.0 0.095 54.4 -76.8 -53.6 164.3 41.3 18.1 -13.6 49 52 A L - 0 0 40 13,-0.1 2,-0.7 1,-0.1 13,-0.2 -0.371 46.9-121.4 -54.5 138.2 40.0 20.5 -11.0 50 53 A K E -D 61 0A 151 11,-2.8 11,-2.0 -3,-0.1 2,-0.4 -0.840 38.7-173.1 -88.3 111.8 36.2 20.0 -10.4 51 54 A K E +D 60 0A 133 -2,-0.7 2,-0.3 9,-0.2 9,-0.2 -0.907 15.4 174.9-114.3 131.5 34.6 23.4 -11.3 52 55 A V E -D 59 0A 75 7,-2.3 7,-2.8 -2,-0.4 2,-0.4 -0.979 11.6-160.4-126.7 151.4 31.0 24.6 -10.8 53 56 A K E +D 58 0A 140 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.988 13.4 177.4-138.4 127.7 29.6 28.1 -11.4 54 57 A K E > -D 57 0A 147 3,-1.7 3,-2.2 -2,-0.4 2,-0.3 -0.963 64.1 -60.0-127.7 114.0 26.5 29.9 -10.3 55 58 A G T 3 S- 0 0 67 -2,-0.4 -26,-0.0 1,-0.3 0, 0.0 -0.355 125.4 -0.9 55.0-109.3 26.0 33.6 -11.3 56 59 A N T 3 S+ 0 0 101 -2,-0.3 -23,-2.2 -27,-0.1 2,-0.3 0.487 121.9 76.1 -86.2 -7.1 29.0 35.5 -9.9 57 60 A I E < -cD 33 54A 5 -3,-2.2 -3,-1.7 -25,-0.2 2,-0.4 -0.788 52.6-164.8-121.1 151.7 30.7 32.6 -8.2 58 61 A T E -cD 34 53A 24 -25,-1.6 -23,-2.8 -2,-0.3 2,-0.4 -1.000 8.1-156.4-132.1 130.9 32.8 29.6 -9.0 59 62 A W E -cD 35 52A 13 -7,-2.8 -7,-2.3 -2,-0.4 2,-0.4 -0.905 15.6-176.4-104.9 137.7 33.6 26.6 -6.7 60 63 A A E +cD 36 51A 0 -25,-2.7 -23,-2.2 -2,-0.4 2,-0.3 -0.986 4.4 172.3-142.9 124.9 36.8 24.5 -7.4 61 64 A S E -cD 37 50A 21 -11,-2.0 -11,-2.8 -2,-0.4 2,-0.3 -0.954 12.3-167.5-135.1 155.1 38.1 21.4 -5.8 62 65 A F E -c 38 0A 8 -25,-0.8 -23,-2.6 -2,-0.3 -22,-0.3 -0.890 24.1-120.0-126.6 158.1 40.9 18.8 -6.2 63 66 A N E - 0 0 18 -2,-0.3 2,-0.3 -19,-0.3 -21,-0.2 -0.610 23.7-137.0 -88.3 162.1 41.4 15.4 -4.5 64 67 A L E -c 42 0A 2 -23,-1.5 -21,-1.7 -2,-0.2 2,-0.1 -0.854 20.0-109.7-113.2 152.9 44.5 14.5 -2.4 65 68 A S > - 0 0 22 -2,-0.3 4,-2.5 -23,-0.2 5,-0.2 -0.385 33.2-111.0 -72.1 159.8 46.6 11.3 -2.5 66 69 A E H > S+ 0 0 122 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.904 121.0 48.4 -61.2 -41.0 46.4 9.0 0.6 67 70 A Q H > S+ 0 0 117 2,-0.2 4,-2.0 1,-0.2 5,-0.3 0.864 109.3 52.0 -66.4 -38.3 50.0 9.9 1.5 68 71 A D H >>S+ 0 0 25 1,-0.2 4,-2.9 2,-0.2 5,-0.5 0.991 112.4 46.9 -61.1 -57.9 49.3 13.7 1.1 69 72 A L H X>S+ 0 0 12 -4,-2.5 5,-2.3 1,-0.2 4,-1.3 0.875 111.5 50.5 -46.6 -47.1 46.3 13.4 3.4 70 73 A D H <>S+ 0 0 70 -4,-2.3 5,-1.7 -5,-0.2 -1,-0.2 0.933 119.2 33.9 -65.9 -42.0 48.1 11.4 6.0 71 74 A E H <>S+ 0 0 26 -4,-2.0 5,-2.6 -3,-0.2 31,-0.3 0.906 127.7 34.2 -80.8 -42.2 51.1 13.7 6.4 72 75 A Y H <>S+ 0 0 0 -4,-2.9 5,-1.7 -5,-0.3 -3,-0.2 0.905 133.5 18.8 -83.9 -45.4 49.5 17.1 5.8 73 76 A Y T XS+ 0 0 0 -5,-2.6 5,-2.8 22,-0.3 4,-0.9 0.938 129.2 38.7 -73.2 -44.5 50.8 17.8 10.8 77 80 A S H 4XS+ 0 0 0 -5,-1.7 5,-2.4 3,-0.2 -1,-0.2 0.966 131.8 23.8 -68.0 -50.0 47.5 19.7 10.8 78 81 A N H 4S+ 0 0 0 0, 0.0 5,-2.7 0, 0.0 3,-0.3 0.917 117.0 50.8 -63.0 -40.4 46.9 20.1 19.8 84 87 A A H ><5S+ 0 0 0 -4,-2.2 3,-1.8 1,-0.2 -2,-0.2 0.935 110.7 47.4 -61.1 -47.3 49.7 22.7 20.1 85 88 A F H 3<5S+ 0 0 0 -4,-2.7 -1,-0.2 1,-0.3 -3,-0.1 0.697 111.1 53.7 -68.7 -19.2 47.4 25.6 19.4 86 89 A H T 3<5S- 0 0 6 -4,-1.1 -1,-0.3 -5,-0.3 -2,-0.2 0.108 123.7-104.1-102.2 23.2 44.9 24.1 21.9 87 90 A Y T < 5S+ 0 0 61 -3,-1.8 -3,-0.2 1,-0.1 2,-0.2 0.850 83.2 126.2 65.4 40.1 47.6 24.0 24.6 88 91 A R > < + 0 0 76 -5,-2.7 3,-1.8 1,-0.1 4,-0.4 -0.560 16.1 156.3-130.7 68.6 48.2 20.2 24.4 89 92 A L G > S+ 0 0 69 1,-0.3 3,-1.4 2,-0.2 -1,-0.1 0.826 72.3 68.7 -58.3 -36.9 51.9 19.7 23.9 90 93 A D G 3 S+ 0 0 108 1,-0.3 -1,-0.3 -3,-0.1 -6,-0.0 0.567 101.3 47.2 -58.4 -15.1 51.5 16.2 25.3 91 94 A L G < S+ 0 0 33 -3,-1.8 -1,-0.3 -11,-0.1 -2,-0.2 0.447 82.7 115.8-105.5 -6.5 49.5 15.2 22.2 92 95 A V < - 0 0 33 -3,-1.4 2,-0.3 -4,-0.4 -12,-0.2 -0.426 44.7-166.6 -71.5 140.0 51.8 16.7 19.5 93 96 A Q - 0 0 112 -14,-2.3 2,-0.4 -18,-0.2 -1,-0.1 -0.614 13.0-175.3-125.5 68.1 53.4 14.1 17.3 94 97 A F + 0 0 51 -2,-0.3 2,-0.3 -14,-0.1 -14,-0.0 -0.558 12.6 157.9 -70.7 124.4 56.1 15.9 15.5 95 98 A Q >> - 0 0 117 -2,-0.4 4,-1.6 1,-0.1 3,-0.8 -0.990 45.2-125.0-140.8 146.0 57.9 14.0 12.8 96 99 A R H 3> S+ 0 0 133 -2,-0.3 4,-2.6 1,-0.2 3,-0.3 0.902 107.9 56.2 -61.1 -43.4 59.9 15.5 9.9 97 100 A P H 3> S+ 0 0 73 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.809 105.3 53.7 -54.8 -33.3 58.0 13.6 7.1 98 101 A A H <> S+ 0 0 0 -3,-0.8 4,-2.0 2,-0.2 -22,-0.3 0.902 110.3 46.9 -67.1 -43.5 54.8 15.1 8.4 99 102 A W H X S+ 0 0 11 -4,-1.6 4,-2.1 -3,-0.3 5,-0.2 0.923 111.3 49.7 -64.3 -47.1 56.2 18.6 8.1 100 103 A D H X S+ 0 0 83 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.917 112.0 49.8 -58.8 -43.1 57.6 18.0 4.6 101 104 A G H X S+ 0 0 0 -4,-2.2 4,-2.7 -5,-0.2 5,-0.2 0.896 106.8 55.3 -60.0 -39.5 54.2 16.7 3.6 102 105 A Y H X S+ 0 0 0 -4,-2.0 4,-1.5 -31,-0.3 -1,-0.2 0.914 113.4 40.6 -61.5 -45.3 52.5 19.7 5.1 103 106 A L H X S+ 0 0 40 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.882 112.2 56.2 -69.9 -40.4 54.7 22.0 2.9 104 107 A R H X S+ 0 0 99 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.934 109.1 46.3 -60.0 -44.2 54.4 19.8 -0.1 105 108 A V H X S+ 0 0 0 -4,-2.7 4,-2.3 2,-0.2 -1,-0.2 0.881 110.9 51.6 -70.3 -37.7 50.6 20.0 -0.0 106 109 A N H X S+ 0 0 0 -4,-1.5 4,-1.9 -5,-0.2 -1,-0.2 0.923 111.9 47.6 -62.0 -44.0 50.6 23.8 0.5 107 110 A A H X S+ 0 0 21 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.898 111.4 51.7 -59.8 -42.3 52.9 24.1 -2.6 108 111 A L H X S+ 0 0 59 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.903 109.2 48.1 -65.2 -44.0 50.7 21.8 -4.6 109 112 A L H X S+ 0 0 6 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.885 110.5 53.1 -64.0 -38.6 47.5 23.8 -3.8 110 113 A A H X S+ 0 0 0 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.900 108.5 49.9 -64.5 -38.2 49.4 27.0 -4.8 111 114 A D H < S+ 0 0 85 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.895 112.8 45.8 -66.3 -41.7 50.3 25.4 -8.1 112 115 A K H < S+ 0 0 52 -4,-2.2 4,-0.3 1,-0.2 -2,-0.2 0.803 115.9 47.8 -69.9 -30.1 46.7 24.4 -8.8 113 116 A L H >X S+ 0 0 0 -4,-2.1 3,-2.1 -5,-0.2 4,-0.5 0.905 94.0 75.9 -78.9 -40.4 45.5 27.8 -7.7 114 117 A L G >< S+ 0 0 61 -4,-2.5 3,-1.9 1,-0.3 -1,-0.1 0.815 89.7 52.5 -45.0 -54.0 47.9 30.0 -9.7 115 118 A P G 34 S+ 0 0 107 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.736 108.0 56.2 -57.6 -20.5 46.4 29.6 -13.3 116 119 A L G <4 S+ 0 0 36 -3,-2.1 -2,-0.2 -4,-0.3 2,-0.1 0.553 87.8 97.5 -87.9 -14.8 43.0 30.7 -11.8 117 120 A L << - 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0 0 42 -2,-0.3 3,-2.4 3,-0.2 7,-0.3 -0.911 19.1-157.0 -99.8 109.7 24.8 -20.2 21.7 851 402 B P T 3 S+ 0 0 9 0, 0.0 -1,-0.1 0, 0.0 -43,-0.1 0.697 90.4 69.5 -64.6 -16.8 26.1 -16.8 23.0 852 403 B Y T 3 S+ 0 0 141 1,-0.2 2,-0.6 -44,-0.1 3,-0.1 0.559 93.3 62.6 -70.8 -9.3 29.3 -17.3 20.9 853 404 B D X> - 0 0 76 -3,-2.4 4,-2.2 1,-0.1 3,-0.6 -0.841 68.8-177.3-114.9 85.8 26.9 -16.7 17.9 854 405 B R H 3> S+ 0 0 120 -2,-0.6 4,-2.5 1,-0.2 -1,-0.1 0.837 81.4 54.7 -58.7 -33.5 25.7 -13.1 18.5 855 406 B D H 3> S+ 0 0 64 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.833 106.0 51.4 -69.5 -32.9 23.5 -13.2 15.4 856 407 B E H <> S+ 0 0 77 -3,-0.6 4,-2.0 2,-0.2 -2,-0.2 0.931 110.8 49.1 -68.4 -41.2 21.7 -16.4 16.6 857 408 B V H X S+ 0 0 2 -4,-2.2 4,-2.2 -7,-0.3 -2,-0.2 0.949 111.8 49.6 -61.7 -43.7 21.1 -14.6 20.0 858 409 B A H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.918 108.7 51.6 -61.0 -41.7 19.8 -11.7 18.0 859 410 B A H X S+ 0 0 41 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.855 109.2 51.5 -65.5 -33.7 17.4 -13.9 16.0 860 411 B A H X S+ 0 0 10 -4,-2.0 4,-2.6 2,-0.2 -1,-0.2 0.897 109.2 50.2 -66.3 -41.1 16.1 -15.4 19.2 861 412 B L H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.943 110.4 49.3 -64.3 -43.9 15.5 -12.0 20.6 862 413 B D H X S+ 0 0 35 -4,-2.6 4,-0.8 1,-0.2 -2,-0.2 0.939 112.6 48.3 -58.9 -45.5 13.6 -11.0 17.4 863 414 B R H >< S+ 0 0 117 -4,-2.3 3,-0.7 1,-0.2 4,-0.3 0.896 111.2 49.9 -61.6 -43.6 11.5 -14.2 17.6 864 415 B A H >< S+ 0 0 2 -4,-2.6 3,-1.2 1,-0.2 -2,-0.2 0.929 108.3 54.0 -60.6 -44.8 10.8 -13.6 21.3 865 416 B L H 3< S+ 0 0 9 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.633 117.1 36.3 -63.3 -17.4 9.7 -10.0 20.6 866 417 B T T << S+ 0 0 91 -4,-0.8 -1,-0.2 -3,-0.7 2,-0.2 0.225 84.4 132.3-119.4 9.7 7.2 -11.2 17.9 867 418 B M < - 0 0 13 -3,-1.2 -3,-0.0 -4,-0.3 -4,-0.0 -0.491 58.7-117.6 -75.8 130.3 6.0 -14.4 19.5 868 419 B S > - 0 0 67 -2,-0.2 4,-2.3 1,-0.1 5,-0.2 -0.257 22.7-113.8 -57.7 149.8 2.2 -14.9 19.6 869 420 B L H > S+ 0 0 82 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.908 115.6 57.7 -48.8 -50.0 0.4 -15.1 22.9 870 421 B A H > S+ 0 0 76 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.934 110.3 41.9 -49.6 -52.3 -0.5 -18.8 22.3 871 422 B E H > S+ 0 0 66 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.892 112.1 54.7 -65.2 -40.7 3.1 -19.8 21.8 872 423 B R H X S+ 0 0 51 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.881 111.6 45.7 -58.5 -38.9 4.3 -17.7 24.8 873 424 B I H X S+ 0 0 54 -4,-2.5 4,-3.0 -5,-0.2 5,-0.3 0.925 112.1 50.6 -66.9 -50.4 1.7 -19.5 27.0 874 425 B S H X S+ 0 0 77 -4,-2.2 4,-1.5 -5,-0.2 -2,-0.2 0.915 115.3 41.9 -54.3 -47.6 2.7 -22.9 25.7 875 426 B R H X S+ 0 0 55 -4,-2.5 4,-2.0 2,-0.2 5,-0.2 0.931 116.8 47.4 -70.3 -47.7 6.4 -22.4 26.3 876 427 B H H X S+ 0 0 6 -4,-2.3 4,-2.6 -5,-0.2 5,-0.2 0.920 111.3 49.9 -58.6 -49.5 6.0 -20.7 29.7 877 428 B A H X S+ 0 0 50 -4,-3.0 4,-1.8 1,-0.2 -1,-0.2 0.826 109.2 53.9 -62.7 -32.6 3.5 -23.4 31.0 878 429 B E H X S+ 0 0 103 -4,-1.5 4,-1.5 -5,-0.3 -1,-0.2 0.937 113.5 40.5 -67.3 -47.2 5.9 -26.1 29.9 879 430 B M H X S+ 0 0 7 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.864 113.8 54.6 -66.3 -36.8 8.9 -24.6 31.8 880 431 B L H X S+ 0 0 44 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.884 105.5 52.1 -66.1 -40.8 6.7 -23.7 34.8 881 432 B D H X S+ 0 0 76 -4,-1.8 4,-2.0 -5,-0.2 -1,-0.2 0.910 110.2 50.0 -61.4 -41.9 5.5 -27.3 35.1 882 433 B V H X S+ 0 0 48 -4,-1.5 4,-1.7 1,-0.2 -2,-0.2 0.900 113.1 43.8 -65.2 -41.1 9.1 -28.4 35.2 883 434 B I H < S+ 0 0 1 -4,-2.3 -207,-0.3 2,-0.2 -1,-0.2 0.750 112.7 53.8 -77.4 -20.9 10.2 -25.9 37.9 884 435 B V H >< S+ 0 0 71 -4,-1.9 3,-0.6 -5,-0.2 -2,-0.2 0.888 111.3 45.3 -75.4 -40.1 7.1 -26.7 40.0 885 436 B K H 3< S+ 0 0 140 -4,-2.0 2,-0.4 1,-0.3 -2,-0.2 0.830 119.7 39.7 -77.0 -33.6 7.8 -30.4 39.9 886 437 B N T 3< S+ 0 0 24 -4,-1.7 -210,-0.3 -5,-0.2 -1,-0.3 -0.590 89.3 159.0-111.7 67.2 11.5 -30.0 40.7 887 438 B D <> - 0 0 39 -3,-0.6 4,-2.6 -2,-0.4 -210,-0.2 -0.243 59.2 -95.8 -87.5 171.7 11.1 -27.2 43.3 888 439 B I H > S+ 0 0 2 -212,-2.4 4,-2.1 1,-0.2 5,-0.2 0.842 127.1 54.0 -62.7 -33.0 13.6 -26.2 46.0 889 440 B N H > S+ 0 0 73 -213,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.932 110.3 46.4 -61.0 -48.9 11.7 -28.4 48.5 890 441 B H H > S+ 0 0 76 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.880 109.9 56.3 -55.1 -44.5 12.0 -31.4 46.1 891 442 B W H X S+ 0 0 2 -4,-2.6 4,-1.7 1,-0.2 3,-0.2 0.965 112.1 39.0 -57.0 -55.6 15.8 -30.6 45.6 892 443 B Q H X S+ 0 0 8 -4,-2.1 4,-2.3 1,-0.2 5,-0.2 0.890 114.1 53.8 -68.5 -39.7 16.6 -30.8 49.3 893 444 B E H X S+ 0 0 97 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.862 107.9 51.1 -62.6 -34.8 14.4 -33.7 50.1 894 445 B C H X S+ 0 0 43 -4,-2.1 4,-1.8 -3,-0.2 -1,-0.2 0.910 112.6 45.5 -69.3 -40.3 16.0 -35.9 47.4 895 446 B F H X S+ 0 0 0 -4,-1.7 4,-2.0 2,-0.2 -2,-0.2 0.885 114.8 46.3 -71.7 -41.4 19.5 -35.1 48.6 896 447 B I H X S+ 0 0 13 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.897 112.6 49.6 -69.4 -42.6 18.7 -35.8 52.3 897 448 B S H X S+ 0 0 64 -4,-2.1 4,-1.3 -5,-0.2 -2,-0.2 0.871 113.1 47.4 -62.8 -37.7 16.8 -39.0 51.5 898 449 B D H X S+ 0 0 36 -4,-1.8 4,-0.7 -5,-0.2 -2,-0.2 0.903 113.2 49.9 -66.9 -39.3 19.7 -40.3 49.4 899 450 B L H >< S+ 0 0 0 -4,-2.0 3,-0.5 1,-0.2 -2,-0.2 0.852 108.4 51.1 -71.9 -33.5 22.1 -39.2 52.2 900 451 B K H 3< S+ 0 0 88 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.811 101.7 63.1 -70.9 -33.6 20.2 -41.0 54.8 901 452 B Q H 3< S+ 0 0 124 -4,-1.3 2,-0.3 -5,-0.2 -1,-0.2 0.715 81.6 99.3 -62.3 -26.3 20.1 -44.3 52.8 902 453 B I S << S- 0 0 18 -4,-0.7 -305,-0.1 -3,-0.5 -272,-0.0 -0.527 74.4-132.7 -72.5 126.3 23.9 -44.6 52.9 903 454 B V - 0 0 127 -2,-0.3 2,-0.1 1,-0.0 -2,-0.1 -0.663 30.8-125.6 -67.5 124.4 25.3 -47.0 55.5 904 455 B P 0 0 59 0, 0.0 -308,-0.1 0, 0.0 -307,-0.1 -0.491 360.0 360.0 -75.1 151.4 28.1 -45.1 57.3 905 456 B R 0 0 124 -310,-0.7 -310,-0.1 -2,-0.1 -308,-0.0 0.107 360.0 360.0 -62.1 360.0 31.6 -46.5 57.5