==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SYNTHASE 15-MAY-02 1GZ5 . COMPND 2 MOLECULE: ALPHA-TREHALOSE-PHOSPHATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR R.P.GIBSON,J.P.TURKENBURG,G.J.DAVIES . 1822 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 66383.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1354 74.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 246 13.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 72 4.0 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 . 4 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 16 0.9 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 . 109 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 219 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 643 35.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 40 2.2 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 8 4 0 8 6 12 2 0 4 8 8 0 0 4 4 0 0 4 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 4 9 20 3 4 4 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 . 4 0 2 6 4 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 4 0 0 0 4 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 0 105 0, 0.0 124,-0.1 0, 0.0 123,-0.0 0.000 360.0 360.0 360.0 -90.7 23.5 27.8 51.5 2 2 A R - 0 0 82 1,-0.1 123,-2.4 122,-0.1 2,-0.5 -0.091 360.0-136.4 -53.1 131.0 19.8 27.9 50.4 3 3 A L E -a 125 0A 13 121,-0.2 34,-2.6 32,-0.2 2,-0.5 -0.800 15.1-165.3 -91.0 126.8 18.3 24.6 49.0 4 4 A V E -ab 126 37A 0 121,-3.1 123,-3.2 -2,-0.5 2,-0.4 -0.953 7.1-168.6-113.4 116.1 16.1 24.9 46.0 5 5 A V E -ab 127 38A 2 32,-3.3 34,-3.1 -2,-0.5 2,-0.4 -0.858 2.3-170.8-106.1 136.2 14.0 21.8 45.2 6 6 A V E +ab 128 39A 3 121,-2.4 123,-2.7 -2,-0.4 2,-0.3 -0.991 17.3 145.1-128.8 132.4 12.2 21.3 41.9 7 7 A S - 0 0 2 32,-1.6 34,-0.5 -2,-0.4 123,-0.1 -0.962 49.5-122.3-151.6 163.9 9.7 18.7 41.0 8 8 A N S S+ 0 0 3 121,-0.5 33,-1.8 -2,-0.3 2,-0.2 0.986 100.4 49.1 -73.1 -58.5 6.6 18.4 38.9 9 9 A R S S- 0 0 77 31,-0.1 2,-0.3 -3,-0.1 33,-0.1 -0.550 73.4-171.7 -78.2 139.4 4.3 17.2 41.8 10 10 A I - 0 0 21 31,-0.4 14,-0.1 -2,-0.2 15,-0.1 -0.892 28.4-119.7-123.9 159.4 4.4 19.1 45.1 11 11 A A - 0 0 8 -2,-0.3 4,-0.1 13,-0.2 7,-0.1 -0.917 39.9-128.7 -90.7 122.2 2.9 18.4 48.5 12 12 A P - 0 0 34 0, 0.0 5,-0.1 0, 0.0 6,-0.1 -0.337 11.0-122.0 -66.2 149.1 0.6 21.4 49.1 13 13 A P S S+ 0 0 31 0, 0.0 2,-1.0 0, 0.0 3,-0.1 0.812 107.9 75.0 -59.0 -36.3 0.9 23.3 52.4 14 14 A D S > S- 0 0 105 1,-0.2 3,-1.3 3,-0.1 0, 0.0 -0.780 85.1-160.5 -72.0 104.6 -2.8 22.4 53.0 15 15 A E G > S+ 0 0 102 -2,-1.0 3,-0.8 1,-0.3 -1,-0.2 0.804 76.9 55.7 -78.3 -30.9 -1.7 18.9 53.8 16 16 A H G 3 S+ 0 0 148 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.329 90.4 76.8 -80.2 7.1 -4.9 16.8 53.3 17 17 A A G < S+ 0 0 61 -3,-1.3 -1,-0.2 -5,-0.1 -2,-0.1 0.180 76.3 133.2 -87.0 11.8 -5.2 18.2 49.7 18 18 A A < - 0 0 36 -3,-0.8 2,-0.3 -6,-0.1 -7,-0.1 -0.284 49.6-147.6 -73.0 152.1 -2.5 15.7 49.1 19 19 A S - 0 0 73 2,-0.1 5,-0.1 1,-0.1 -2,-0.1 -0.849 34.7 -89.6-111.8 150.4 -2.6 13.3 46.1 20 20 A A S S+ 0 0 36 -2,-0.3 2,-0.1 4,-0.1 -1,-0.1 -0.276 74.0 109.7 -60.4 146.2 -1.1 9.7 46.3 21 21 A G > - 0 0 32 1,-0.1 4,-1.0 2,-0.1 3,-0.1 -0.269 59.3-131.8 144.5 134.2 2.5 9.5 45.4 22 22 A G H > S+ 0 0 34 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.790 96.4 65.8 -77.5 -32.1 5.9 8.8 47.1 23 23 A L H > S+ 0 0 22 1,-0.2 4,-3.4 2,-0.2 5,-0.3 0.951 103.7 44.5 -55.7 -52.5 7.9 11.6 45.6 24 24 A A H > S+ 0 0 9 1,-0.2 4,-2.2 2,-0.2 -13,-0.2 0.899 114.4 50.7 -63.6 -38.7 5.9 14.5 47.3 25 25 A V H X S+ 0 0 38 -4,-1.0 4,-2.1 2,-0.2 -1,-0.2 0.926 114.0 45.6 -61.9 -47.1 6.0 12.5 50.6 26 26 A G H X S+ 0 0 1 -4,-3.1 4,-2.7 2,-0.2 -2,-0.2 0.965 113.9 46.0 -58.2 -59.2 9.7 12.1 50.3 27 27 A I H X S+ 0 0 2 -4,-3.4 4,-3.3 2,-0.2 5,-0.2 0.871 112.1 50.7 -57.4 -39.9 10.6 15.6 49.3 28 28 A L H X S+ 0 0 13 -4,-2.2 4,-2.6 -5,-0.3 -1,-0.2 0.941 110.5 51.2 -64.3 -46.0 8.4 17.2 52.0 29 29 A G H X S+ 0 0 2 -4,-2.1 4,-1.4 -5,-0.2 -2,-0.2 0.938 113.7 44.9 -48.4 -52.9 10.1 14.8 54.5 30 30 A A H X S+ 0 0 3 -4,-2.7 4,-2.6 1,-0.2 3,-0.4 0.925 113.3 48.0 -60.4 -51.4 13.5 16.1 53.2 31 31 A L H X S+ 0 0 0 -4,-3.3 4,-1.6 1,-0.3 -1,-0.2 0.844 106.7 57.1 -61.7 -37.1 12.6 19.8 53.2 32 32 A K H < S+ 0 0 89 -4,-2.6 -1,-0.3 -5,-0.2 -2,-0.2 0.875 112.8 42.3 -64.6 -33.2 11.1 19.6 56.7 33 33 A A H < S+ 0 0 46 -4,-1.4 -2,-0.2 -3,-0.4 -1,-0.2 0.902 128.6 28.0 -76.8 -41.5 14.5 18.3 57.8 34 34 A A H < S- 0 0 44 -4,-2.6 -3,-0.2 -5,-0.1 2,-0.2 0.969 93.4-130.9 -83.3 -61.0 16.6 20.8 55.7 35 35 A G < + 0 0 15 -4,-1.6 2,-0.3 -5,-0.1 25,-0.2 -0.252 47.1 113.1 109.1 155.4 14.7 24.0 55.1 36 36 A G E - c 0 60A 13 23,-2.8 25,-2.5 -2,-0.2 2,-0.4 -0.924 58.5 -52.5 147.9-171.1 14.3 25.5 51.6 37 37 A L E -bc 4 61A 8 -34,-2.6 -32,-3.3 -2,-0.3 2,-0.6 -0.914 34.1-159.6-110.8 128.8 12.4 26.5 48.5 38 38 A W E -bc 5 62A 0 23,-3.5 25,-2.8 -2,-0.4 2,-0.5 -0.940 10.6-175.6-113.4 114.2 10.1 24.1 46.6 39 39 A F E +bc 6 63A 1 -34,-3.1 -32,-1.6 -2,-0.6 2,-0.3 -0.930 28.6 111.6-108.3 127.9 9.3 25.1 43.1 40 40 A G E - c 0 64A 0 23,-1.9 25,-1.3 -2,-0.5 -32,-0.2 -0.982 64.2 -47.4-176.6-179.1 6.9 23.0 41.1 41 41 A W E - c 0 65A 11 -33,-1.8 -31,-0.4 -34,-0.5 25,-0.2 -0.429 34.8-143.7 -70.3 133.0 3.5 22.6 39.4 42 42 A S E - 0 0 36 23,-3.2 24,-0.1 2,-0.2 -1,-0.1 0.676 41.7-115.4 -65.0 -18.9 0.4 23.7 41.4 43 43 A G E S+ 0 0 24 22,-0.4 2,-0.3 1,-0.4 23,-0.1 0.393 83.1 106.7 93.1 -2.4 -1.6 20.7 39.9 44 44 A E E - 0 0 130 21,-0.3 23,-1.4 2,-0.1 -1,-0.4 -0.734 56.7-146.6-109.7 156.8 -3.9 23.2 38.1 45 45 A T E + c 0 67A 55 -2,-0.3 23,-0.2 21,-0.2 2,-0.1 -0.867 58.4 42.3-117.1 159.6 -4.2 24.1 34.4 46 46 A G S S+ 0 0 22 21,-1.9 21,-0.1 -2,-0.3 -2,-0.1 -0.180 84.6 62.9 91.1 167.4 -5.2 27.4 32.9 47 47 A N > + 0 0 106 1,-0.1 3,-1.7 2,-0.1 19,-0.3 0.787 58.7 157.9 45.5 35.6 -4.0 30.9 34.0 48 48 A E T 3 + 0 0 65 1,-0.3 18,-0.1 17,-0.1 -1,-0.1 0.635 64.5 58.7 -60.7 -20.2 -0.4 30.0 33.1 49 49 A D T 3 S+ 0 0 147 16,-0.1 -1,-0.3 18,-0.1 -2,-0.1 0.237 81.1 108.7 -96.8 9.7 0.7 33.6 32.8 50 50 A Q S < S- 0 0 107 -3,-1.7 16,-0.2 1,-0.1 3,-0.1 -0.489 83.5 -87.8 -80.8 156.8 -0.3 34.5 36.3 51 51 A P - 0 0 110 0, 0.0 -1,-0.1 0, 0.0 13,-0.1 -0.294 55.0 -83.9 -57.0 151.9 2.6 35.2 38.8 52 52 A L - 0 0 42 63,-0.1 2,-0.5 1,-0.1 13,-0.2 -0.266 44.9-123.3 -48.8 135.8 4.0 32.3 40.7 53 53 A K E -D 64 0A 122 11,-2.4 11,-2.4 -3,-0.1 2,-0.4 -0.789 31.0-164.6 -88.4 130.8 1.9 31.5 43.8 54 54 A K E +D 63 0A 137 -2,-0.5 2,-0.4 9,-0.2 9,-0.2 -0.955 15.6 171.0-124.7 130.4 4.0 31.6 47.0 55 55 A V E -D 62 0A 74 7,-1.7 7,-3.6 -2,-0.4 2,-0.4 -0.997 15.4-155.7-135.7 138.2 3.3 30.3 50.5 56 56 A K E +D 61 0A 152 -2,-0.4 2,-0.4 5,-0.2 5,-0.2 -0.959 13.8 174.2-115.7 130.8 5.7 30.1 53.4 57 57 A K E > -D 60 0A 122 3,-2.7 3,-1.4 -2,-0.4 2,-0.4 -0.872 62.9 -57.8-139.0 99.3 5.2 27.6 56.2 58 58 A G T 3 S- 0 0 63 -2,-0.4 -26,-0.0 1,-0.2 0, 0.0 -0.515 121.3 -9.9 66.4-117.6 8.0 27.5 58.8 59 59 A N T 3 S+ 0 0 79 -2,-0.4 -23,-2.8 -27,-0.1 2,-0.4 0.329 122.1 83.7 -98.6 5.4 11.3 26.7 57.1 60 60 A I E < -cD 36 57A 4 -3,-1.4 -3,-2.7 -25,-0.2 2,-0.4 -0.913 55.7-166.9-112.2 135.4 9.7 25.8 53.7 61 61 A T E -cD 37 56A 41 -25,-2.5 -23,-3.5 -2,-0.4 2,-0.4 -0.981 8.7-155.1-116.2 130.9 8.7 28.1 50.9 62 62 A W E -cD 38 55A 11 -7,-3.6 -7,-1.7 -2,-0.4 2,-0.4 -0.879 11.8-179.5-102.6 134.9 6.4 27.0 48.0 63 63 A A E -cD 39 54A 1 -25,-2.8 -23,-1.9 -2,-0.4 2,-0.3 -0.968 16.0-179.9-128.5 116.1 6.5 28.6 44.6 64 64 A S E -cD 40 53A 16 -11,-2.4 -11,-2.4 -2,-0.4 2,-0.3 -0.861 14.1-162.3-120.3 152.8 4.0 27.1 42.1 65 65 A F E -c 41 0A 8 -25,-1.3 -23,-3.2 -2,-0.3 -22,-0.4 -0.888 17.3-128.7-120.3 156.0 3.0 27.7 38.5 66 66 A N E - 0 0 20 -2,-0.3 2,-0.4 -19,-0.3 -21,-0.2 -0.601 22.0-139.2 -88.1 164.8 0.0 26.6 36.5 67 67 A L E -c 45 0A 1 -23,-1.4 -21,-1.9 -2,-0.2 -19,-0.1 -0.943 17.9-111.4-122.3 146.0 0.4 24.9 33.1 68 68 A S > - 0 0 18 -2,-0.4 4,-2.9 -23,-0.2 5,-0.2 -0.352 33.5-109.4 -66.3 160.3 -1.6 25.4 29.9 69 69 A E H > S+ 0 0 122 1,-0.2 4,-2.6 2,-0.2 5,-0.1 0.907 120.3 49.6 -53.8 -46.2 -3.9 22.6 28.8 70 70 A Q H > S+ 0 0 113 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.907 111.7 46.5 -64.3 -45.9 -1.6 21.9 25.8 71 71 A D H >>S+ 0 0 19 2,-0.2 4,-2.3 1,-0.2 5,-0.9 0.940 111.8 50.6 -62.3 -44.6 1.6 21.8 28.0 72 72 A L H X>S+ 0 0 13 -4,-2.9 5,-2.3 1,-0.2 4,-1.6 0.968 114.4 47.2 -57.2 -47.9 -0.1 19.6 30.5 73 73 A D H <>S+ 0 0 70 -4,-2.6 5,-2.3 -5,-0.2 -2,-0.2 0.911 120.2 33.4 -57.8 -48.6 -1.1 17.3 27.7 74 74 A E H <>S+ 0 0 26 -4,-2.8 5,-3.0 3,-0.2 31,-0.3 0.951 129.0 32.5 -79.4 -48.8 2.2 17.1 25.8 75 75 A Y H <>S+ 0 0 0 -4,-2.3 5,-2.0 -5,-0.3 -3,-0.2 0.884 132.7 24.1 -75.2 -43.3 4.7 17.3 28.6 76 76 A Y T XS+ 0 0 0 -5,-3.0 5,-2.7 22,-0.2 4,-1.0 0.946 130.9 33.8 -69.9 -51.2 5.8 12.4 27.3 80 80 A S H 4XS+ 0 0 0 -5,-2.0 5,-2.6 3,-0.2 -1,-0.2 0.959 132.0 29.1 -66.8 -51.3 6.2 12.0 31.0 81 81 A N H 44>S+ 0 0 0 0, 0.0 5,-2.8 0, 0.0 3,-0.5 0.932 117.6 48.3 -61.8 -45.7 6.2 3.1 30.8 87 87 A A H ><5S+ 0 0 0 -4,-2.1 3,-2.0 1,-0.3 -2,-0.2 0.917 110.7 49.1 -60.8 -47.8 9.7 2.8 29.3 88 88 A F H 3<5S+ 0 0 0 -4,-3.2 -1,-0.3 1,-0.3 -3,-0.2 0.732 111.1 53.3 -67.5 -16.0 11.5 3.2 32.6 89 89 A H T <<5S- 0 0 7 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.137 123.4-106.1-101.4 20.0 9.1 0.5 34.0 90 90 A Y T < 5S+ 0 0 23 -3,-2.0 -3,-0.2 1,-0.1 459,-0.2 0.905 82.6 128.3 60.7 42.9 10.0 -1.9 31.1 91 91 A R > < + 0 0 43 -5,-2.8 3,-2.0 1,-0.1 4,-0.5 -0.467 13.5 153.0-125.2 62.1 6.7 -1.4 29.3 92 92 A L G > S+ 0 0 11 1,-0.3 3,-1.2 2,-0.2 -1,-0.1 0.812 70.6 67.8 -57.6 -30.4 7.9 -0.5 25.8 93 93 A D G 3 S+ 0 0 39 1,-0.3 -1,-0.3 454,-0.2 -2,-0.1 0.658 102.1 47.6 -64.5 -14.6 4.6 -2.0 24.5 94 94 A L G < S+ 0 0 32 -3,-2.0 -1,-0.3 -11,-0.1 -2,-0.2 0.495 83.2 118.8-102.5 -9.9 2.9 0.9 26.2 95 95 A V < - 0 0 15 -3,-1.2 -12,-0.2 -4,-0.5 2,-0.2 -0.321 41.8-169.6 -65.7 141.5 5.1 3.7 24.9 96 96 A Q + 0 0 99 -14,-2.5 2,-0.4 -18,-0.2 -14,-0.1 -0.574 12.9 179.6-134.6 63.9 3.4 6.3 22.8 97 97 A F + 0 0 6 763,-0.3 765,-0.4 -2,-0.2 2,-0.3 -0.579 8.6 159.7 -77.8 126.1 6.1 8.3 21.3 98 98 A Q >> - 0 0 66 -2,-0.4 4,-1.6 763,-0.1 3,-0.8 -0.985 44.8-122.1-142.8 145.2 5.2 11.2 19.0 99 99 A R H 3> S+ 0 0 82 -2,-0.3 4,-2.7 1,-0.3 5,-0.2 0.848 108.7 56.9 -57.8 -43.9 7.3 14.2 18.0 100 100 A P H 3> S+ 0 0 69 0, 0.0 4,-1.9 0, 0.0 -1,-0.3 0.860 106.4 52.0 -58.6 -32.3 4.9 16.9 19.3 101 101 A A H <> S+ 0 0 0 -3,-0.8 4,-2.6 2,-0.2 -2,-0.2 0.904 110.2 48.1 -68.7 -41.2 4.9 15.3 22.8 102 102 A W H X S+ 0 0 15 -4,-1.6 4,-2.3 1,-0.2 5,-0.2 0.947 112.0 49.4 -62.1 -45.6 8.7 15.4 22.7 103 103 A D H X S+ 0 0 85 -4,-2.7 4,-2.7 1,-0.2 -1,-0.2 0.867 112.2 48.2 -61.7 -37.8 8.7 19.0 21.6 104 104 A G H X S+ 0 0 0 -4,-1.9 4,-3.3 2,-0.2 5,-0.2 0.909 108.0 54.8 -70.7 -42.9 6.2 19.9 24.3 105 105 A Y H X S+ 0 0 0 -4,-2.6 4,-2.1 -31,-0.3 -2,-0.2 0.917 113.9 41.2 -54.1 -47.7 8.3 18.1 26.9 106 106 A L H X S+ 0 0 43 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.902 112.6 56.1 -66.5 -41.1 11.3 20.2 25.9 107 107 A R H X S+ 0 0 95 -4,-2.7 4,-2.3 -5,-0.2 -2,-0.2 0.940 110.0 43.5 -61.1 -43.9 9.2 23.3 25.7 108 108 A V H X S+ 0 0 0 -4,-3.3 4,-3.0 1,-0.2 5,-0.3 0.928 110.1 54.1 -73.2 -38.2 7.9 23.0 29.2 109 109 A N H X S+ 0 0 0 -4,-2.1 4,-1.8 -5,-0.2 -1,-0.2 0.904 112.8 45.7 -53.5 -40.9 11.3 22.2 30.7 110 110 A A H X S+ 0 0 21 -4,-2.3 4,-1.7 2,-0.2 -2,-0.2 0.939 112.5 50.5 -67.3 -44.5 12.6 25.4 29.0 111 111 A L H X S+ 0 0 54 -4,-2.3 4,-1.8 1,-0.2 -2,-0.2 0.914 110.4 49.0 -59.2 -45.1 9.6 27.4 30.2 112 112 A L H X S+ 0 0 3 -4,-3.0 4,-2.4 1,-0.3 -1,-0.2 0.872 107.8 54.6 -67.4 -38.4 10.0 26.2 33.8 113 113 A A H X S+ 0 0 0 -4,-1.8 4,-2.1 -5,-0.3 -1,-0.3 0.874 107.7 50.5 -63.1 -35.5 13.6 27.1 33.7 114 114 A D H < S+ 0 0 83 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.883 112.5 47.2 -66.6 -37.1 12.7 30.7 32.6 115 115 A K H < S+ 0 0 47 -4,-1.8 4,-0.2 1,-0.2 -2,-0.2 0.808 114.2 45.8 -76.2 -33.4 10.2 30.9 35.5 116 116 A L H >X S+ 0 0 0 -4,-2.4 3,-2.5 1,-0.2 4,-0.6 0.875 94.1 80.9 -74.3 -36.5 12.7 29.6 38.1 117 117 A L G >< S+ 0 0 68 -4,-2.1 3,-1.7 1,-0.3 -1,-0.2 0.807 88.3 50.5 -45.0 -51.1 15.6 31.8 36.9 118 118 A P G 34 S+ 0 0 109 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.672 106.4 57.8 -65.7 -15.8 14.5 35.0 38.7 119 119 A L G <4 S+ 0 0 29 -3,-2.5 -2,-0.2 -4,-0.2 2,-0.2 0.602 89.2 99.4 -84.1 -13.9 14.2 33.1 42.0 120 120 A L << - 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0 0 0 0, 0.0 38,-0.1 0, 0.0 5,-0.1 -0.437 20.2 -95.7 -81.0 154.1 16.0 0.8 32.6 159 159 A T >> - 0 0 27 1,-0.1 4,-2.8 -2,-0.1 3,-2.0 -0.148 42.2 -99.5 -59.0 157.2 18.9 -1.2 30.9 160 160 A P H 3> S+ 0 0 14 0, 0.0 4,-3.0 0, 0.0 5,-0.3 0.834 119.5 65.7 -44.3 -48.8 20.1 -0.2 27.5 161 161 A E H 34 S+ 0 0 47 1,-0.2 -2,-0.0 2,-0.2 0, 0.0 0.782 118.4 27.2 -52.7 -27.2 18.1 -2.9 25.6 162 162 A I H X4 S+ 0 0 3 -3,-2.0 3,-1.5 2,-0.1 4,-0.4 0.825 120.7 52.1 -96.3 -47.7 15.0 -0.9 26.8 163 163 A F H >< S+ 0 0 0 -4,-2.8 3,-1.9 1,-0.3 6,-0.2 0.895 103.2 59.4 -61.0 -41.0 16.3 2.6 27.2 164 164 A N T 3< S+ 0 0 35 -4,-3.0 -1,-0.3 1,-0.3 -3,-0.1 0.523 89.4 72.2 -69.1 -7.6 17.7 2.8 23.7 165 165 A A T < S+ 0 0 0 -3,-1.5 -1,-0.3 -5,-0.3 695,-0.2 0.699 71.8 102.1 -77.9 -20.6 14.3 2.1 22.2 166 166 A L S X S- 0 0 1 -3,-1.9 3,-1.7 -4,-0.4 4,-0.3 -0.509 76.2-139.7 -59.2 120.1 13.4 5.7 23.2 167 167 A P T 3 S+ 0 0 17 0, 0.0 3,-0.2 0, 0.0 -1,-0.2 0.763 103.3 37.9 -55.0 -18.0 13.6 7.6 19.9 168 168 A T T >> S+ 0 0 5 1,-0.1 4,-1.8 2,-0.1 3,-0.8 0.228 75.4 117.9-125.4 10.0 15.2 10.4 21.8 169 169 A Y H <> S+ 0 0 62 -3,-1.7 4,-2.3 1,-0.3 5,-0.2 0.792 73.0 67.5 -47.9 -45.7 17.4 8.5 24.3 170 170 A D H 3> S+ 0 0 61 -4,-0.3 4,-1.7 2,-0.2 -1,-0.3 0.911 103.9 36.3 -24.1 -74.8 20.2 10.2 22.6 171 171 A T H <> S+ 0 0 38 -3,-0.8 4,-2.2 2,-0.2 -2,-0.2 0.842 112.5 61.0 -64.6 -37.9 19.4 13.7 23.8 172 172 A L H X S+ 0 0 0 -4,-1.8 4,-1.9 1,-0.2 -2,-0.2 0.907 106.6 45.2 -58.4 -43.9 18.2 12.5 27.2 173 173 A L H X S+ 0 0 0 -4,-2.3 4,-1.1 2,-0.2 -1,-0.2 0.904 111.2 51.6 -69.0 -46.2 21.6 11.1 28.0 174 174 A E H >< S+ 0 0 70 -4,-1.7 3,-0.6 1,-0.2 -1,-0.2 0.932 113.6 47.0 -50.7 -47.9 23.6 14.1 26.8 175 175 A Q H >< S+ 0 0 13 -4,-2.2 3,-1.6 1,-0.3 -2,-0.2 0.823 102.4 60.1 -75.0 -32.5 21.3 16.3 29.0 176 176 A L H >< S+ 0 0 4 -4,-1.9 3,-1.7 1,-0.3 -1,-0.3 0.811 95.4 65.6 -61.2 -29.6 21.5 14.3 32.1 177 177 A C T << S+ 0 0 0 -4,-1.1 -1,-0.3 -3,-0.6 -2,-0.2 0.418 83.9 74.5 -77.3 5.3 25.3 14.8 32.0 178 178 A D T < S+ 0 0 10 -3,-1.6 -1,-0.3 38,-0.1 2,-0.2 0.553 79.6 90.6 -89.4 -10.6 24.7 18.5 32.6 179 179 A Y S < S- 0 0 0 -3,-1.7 -29,-0.2 -4,-0.2 3,-0.1 -0.580 72.5-145.9 -76.4 148.2 23.9 17.6 36.2 180 180 A D S S+ 0 0 4 -31,-2.9 39,-2.0 1,-0.3 2,-0.4 0.770 87.1 24.4 -79.4 -30.9 26.7 17.7 38.7 181 181 A L E -fg 150 219A 2 -32,-1.1 -30,-2.6 37,-0.2 2,-0.5 -0.998 65.2-164.4-141.4 128.0 25.3 14.8 40.7 182 182 A L E -fg 151 220A 0 37,-2.7 39,-1.6 -2,-0.4 2,-0.4 -0.987 12.8-164.0-116.0 122.0 22.9 12.1 39.6 183 183 A G E -fg 152 221A 0 -32,-3.1 -30,-2.3 -2,-0.5 2,-0.3 -0.871 6.1-172.8-108.9 141.7 21.2 10.1 42.4 184 184 A F E - 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0 0 221 -2,-0.3 2,-0.5 -3,-0.1 12,-0.5 -0.616 41.4-163.3 -72.6 123.5 33.2 7.1 26.0 203 203 A V E -H 213 0A 31 -2,-0.4 2,-0.4 10,-0.1 10,-0.2 -0.955 4.7-153.3-110.6 120.5 32.8 7.5 29.7 204 204 A T E -H 212 0A 79 8,-1.9 8,-1.7 -2,-0.5 2,-0.4 -0.756 11.6-176.9 -88.6 132.3 36.0 7.9 31.8 205 205 A T E +H 211 0A 73 -2,-0.4 6,-0.2 6,-0.2 4,-0.1 -0.872 14.1 162.1-131.0 95.8 35.7 6.8 35.4 206 206 A R E + 0 0 216 4,-0.7 2,-0.3 -2,-0.4 5,-0.1 0.546 67.1 29.8 -93.6 -8.5 38.9 7.5 37.3 207 207 A S E > S-H 210 0A 73 3,-0.8 3,-1.7 0, 0.0 -1,-0.0 -0.950 105.7 -67.2-143.5 161.0 37.3 7.3 40.8 208 208 A A T 3 S- 0 0 90 -2,-0.3 -2,-0.1 1,-0.3 3,-0.0 -0.384 118.8 -14.9 -48.1 120.9 34.6 5.5 42.6 209 209 A K T 3 S+ 0 0 61 1,-0.1 11,-2.0 10,-0.1 2,-0.4 0.575 104.0 119.4 61.9 31.9 31.5 7.0 41.0 210 210 A S E < -HI 207 219A 44 -3,-1.7 -3,-0.8 9,-0.2 -4,-0.7 -0.991 41.0-179.5-134.2 122.7 33.0 10.1 39.3 211 211 A H E -HI 205 218A 7 7,-3.1 7,-2.0 -2,-0.4 2,-0.4 -0.760 27.7-154.1-132.3 161.9 32.8 10.4 35.5 212 212 A T E +HI 204 217A 55 -8,-1.7 -8,-1.9 -2,-0.2 2,-0.3 -0.998 18.8 166.5-133.0 131.3 33.5 12.3 32.3 213 213 A A E > S-HI 203 216A 0 3,-2.0 3,-2.7 -2,-0.4 -10,-0.1 -0.963 75.7 -7.1-145.2 133.7 31.4 12.2 29.1 214 214 A W T 3 S- 0 0 98 -12,-0.5 3,-0.1 -2,-0.3 -11,-0.1 0.833 129.0 -60.3 50.9 37.7 31.7 14.6 26.2 215 215 A G T 3 S+ 0 0 73 1,-0.2 2,-0.5 0, 0.0 -1,-0.3 0.484 109.9 127.7 69.8 4.4 34.1 16.6 28.4 216 216 A K E < - I 0 213A 48 -3,-2.7 -3,-2.0 2,-0.0 2,-0.3 -0.830 51.0-144.4 -94.4 128.7 31.3 17.1 31.0 217 217 A A E + I 0 212A 61 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.697 31.8 150.1 -89.2 142.0 32.2 16.1 34.7 218 218 A F E - I 0 211A 4 -7,-2.0 -7,-3.1 -2,-0.3 2,-0.3 -0.976 32.8-131.5-165.4 160.7 29.5 14.5 36.9 219 219 A R E -gI 181 210A 68 -39,-2.0 -37,-2.7 -2,-0.3 2,-0.3 -0.876 12.2-156.0-120.4 147.2 29.1 12.1 39.8 220 220 A T E +g 182 0A 2 -11,-2.0 2,-0.3 -2,-0.3 -37,-0.2 -0.924 20.4 158.4-122.0 153.7 26.7 9.2 40.4 221 221 A E E -g 183 0A 49 -39,-1.6 -37,-2.1 -2,-0.3 2,-0.5 -0.980 35.3-113.9-167.1 162.4 25.5 7.7 43.6 222 222 A V E +g 184 0A 33 -2,-0.3 -37,-0.2 -39,-0.2 -35,-0.1 -0.924 28.8 167.4-113.3 127.4 22.7 5.6 45.3 223 223 A Y - 0 0 10 -39,-2.9 2,-0.2 -2,-0.5 -37,-0.1 -0.721 23.3-151.5-137.0 87.9 20.3 7.1 47.9 224 224 A P - 0 0 30 0, 0.0 -39,-0.1 0, 0.0 218,-0.1 -0.455 27.6-122.5 -62.8 120.3 17.4 4.8 48.6 225 225 A I - 0 0 3 -2,-0.2 2,-0.2 1,-0.1 214,-0.1 -0.366 36.9-172.8 -68.3 143.5 14.5 7.2 49.7 226 226 A G - 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0 0 14 -3,-1.0 -3,-0.0 -4,-0.4 -4,-0.0 -0.484 57.7-117.0 -73.1 131.4 -42.6 2.2 53.8 1790 419 D S > - 0 0 67 -2,-0.2 4,-2.1 1,-0.1 -1,-0.1 -0.085 22.9-109.8 -60.3 165.5 -44.7 1.9 57.0 1791 420 D L H > S+ 0 0 84 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.866 115.7 55.1 -65.3 -39.5 -46.0 -1.5 58.3 1792 421 D A H > S+ 0 0 71 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.927 109.3 44.7 -64.5 -47.5 -49.6 -0.8 57.4 1793 422 D E H > S+ 0 0 54 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.871 113.8 51.3 -70.5 -35.1 -48.9 -0.0 53.8 1794 423 D R H X S+ 0 0 48 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.932 110.2 50.8 -57.4 -42.5 -46.6 -3.1 53.6 1795 424 D I H X S+ 0 0 61 -4,-3.0 4,-2.5 1,-0.2 -2,-0.2 0.916 114.7 41.6 -61.5 -43.6 -49.5 -5.2 55.2 1796 425 D S H X S+ 0 0 71 -4,-2.3 4,-1.2 1,-0.2 -1,-0.2 0.793 114.5 48.8 -80.3 -31.4 -52.1 -4.1 52.7 1797 426 D R H X S+ 0 0 53 -4,-2.0 4,-1.9 -5,-0.2 -1,-0.2 0.873 115.9 46.4 -65.7 -40.4 -49.9 -4.2 49.6 1798 427 D H H X S+ 0 0 5 -4,-2.0 4,-2.7 -5,-0.2 5,-0.2 0.922 109.4 51.2 -76.4 -39.8 -48.8 -7.7 50.6 1799 428 D A H X S+ 0 0 54 -4,-2.5 4,-1.3 1,-0.2 -1,-0.2 0.825 111.0 49.5 -70.0 -31.6 -52.2 -9.1 51.5 1800 429 D E H X S+ 0 0 106 -4,-1.2 4,-1.8 -5,-0.2 -1,-0.2 0.902 114.4 44.2 -65.1 -43.5 -53.6 -7.9 48.1 1801 430 D X H X S+ 0 0 4 -4,-1.9 4,-1.8 2,-0.2 -2,-0.2 0.900 112.8 52.3 -69.4 -36.6 -50.7 -9.5 46.1 1802 431 D L H X S+ 0 0 50 -4,-2.7 4,-2.1 1,-0.2 -1,-0.2 0.900 107.1 52.2 -69.8 -39.4 -50.8 -12.7 48.2 1803 432 D D H X S+ 0 0 85 -4,-1.3 4,-2.7 -5,-0.2 5,-0.3 0.941 107.3 52.0 -64.1 -44.2 -54.5 -13.1 47.5 1804 433 D V H X S+ 0 0 41 -4,-1.8 4,-1.7 1,-0.2 -1,-0.2 0.885 113.8 43.4 -56.7 -42.0 -54.0 -12.8 43.7 1805 434 D I H < S+ 0 0 1 -4,-1.8 -207,-0.3 2,-0.2 -1,-0.2 0.767 111.6 53.4 -81.0 -24.0 -51.3 -15.5 43.7 1806 435 D V H >< S+ 0 0 37 -4,-2.1 3,-1.0 -5,-0.2 -2,-0.2 0.916 111.3 46.4 -70.3 -43.5 -53.3 -17.8 46.0 1807 436 D K H 3< S+ 0 0 145 -4,-2.7 -2,-0.2 1,-0.3 2,-0.2 0.860 115.2 48.6 -67.2 -35.1 -56.3 -17.6 43.7 1808 437 D N T 3< S+ 0 0 33 -4,-1.7 -1,-0.3 -5,-0.3 -210,-0.2 -0.379 84.7 167.1-110.5 48.1 -54.0 -18.2 40.7 1809 438 D D <> - 0 0 43 -3,-1.0 4,-2.0 -2,-0.2 -210,-0.2 -0.013 54.1-110.6 -21.9 145.8 -52.2 -21.2 42.1 1810 439 D I H > S+ 0 0 6 -212,-1.9 4,-2.2 2,-0.2 5,-0.2 0.841 125.4 59.3 -59.8 -32.0 -50.0 -23.4 39.9 1811 440 D N H > S+ 0 0 60 -213,-0.3 4,-2.5 1,-0.2 -1,-0.2 0.927 103.8 48.2 -64.3 -42.6 -52.8 -25.8 40.6 1812 441 D H H > S+ 0 0 69 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.912 110.4 52.2 -59.3 -46.0 -55.3 -23.4 39.0 1813 442 D W H X S+ 0 0 3 -4,-2.0 4,-2.4 2,-0.2 5,-0.2 0.967 113.0 43.5 -50.6 -62.6 -53.0 -23.0 35.9 1814 443 D Q H X S+ 0 0 15 -4,-2.2 4,-2.5 1,-0.2 5,-0.3 0.897 115.1 50.1 -50.3 -50.1 -52.7 -26.7 35.4 1815 444 D E H X S+ 0 0 106 -4,-2.5 4,-2.5 -5,-0.2 -1,-0.2 0.910 111.3 47.0 -60.8 -46.0 -56.5 -27.3 36.0 1816 445 D C H X S+ 0 0 36 -4,-2.8 4,-2.2 2,-0.2 -1,-0.2 0.891 115.0 46.2 -67.0 -42.1 -57.6 -24.5 33.5 1817 446 D F H X S+ 0 0 0 -4,-2.4 4,-3.0 -5,-0.2 5,-0.2 0.975 115.5 43.5 -64.4 -54.8 -55.3 -25.6 30.8 1818 447 D I H X S+ 0 0 18 -4,-2.5 4,-3.2 1,-0.2 5,-0.2 0.923 114.9 50.9 -58.7 -46.4 -56.1 -29.4 31.0 1819 448 D S H X S+ 0 0 66 -4,-2.5 4,-1.0 -5,-0.3 -1,-0.2 0.925 111.8 46.7 -56.5 -47.6 -59.8 -28.6 31.4 1820 449 D D H < S+ 0 0 35 -4,-2.2 3,-0.3 -5,-0.2 4,-0.2 0.915 115.0 47.4 -60.3 -44.5 -59.7 -26.4 28.2 1821 450 D L H >< S+ 0 0 0 -4,-3.0 3,-2.0 1,-0.2 -2,-0.2 0.934 109.0 52.2 -59.1 -49.1 -57.7 -29.0 26.3 1822 451 D K H 3< S+ 0 0 99 -4,-3.2 -1,-0.2 1,-0.3 -2,-0.2 0.738 103.1 64.4 -62.7 -20.3 -60.0 -31.9 27.4 1823 452 D Q T 3< S+ 0 0 131 -4,-1.0 2,-0.3 -3,-0.3 -1,-0.3 0.523 85.2 84.6 -84.7 -9.4 -62.9 -29.8 26.1 1824 453 D I S < S- 0 0 21 -3,-2.0 -305,-0.1 -4,-0.2 -272,-0.0 -0.738 78.5-124.8 -96.9 147.9 -61.8 -29.7 22.4 1825 454 D V - 0 0 121 -2,-0.3 -2,-0.1 -274,-0.1 -3,-0.0 -0.790 29.9-123.0 -89.0 130.9 -62.8 -32.5 20.1 1826 455 D P 0 0 60 0, 0.0 -308,-0.1 0, 0.0 -307,-0.1 -0.268 360.0 360.0 -73.5 158.3 -59.7 -34.1 18.3 1827 456 D R 0 0 128 -310,-0.6 -310,-0.0 -309,-0.2 -308,-0.0 -0.224 360.0 360.0 -60.7 360.0 -59.4 -34.2 14.5