==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 12-MAR-08 3CJA . COMPND 2 MOLECULE: ECTONUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: RATTUS NORVEGICUS; . AUTHOR M.ZEBISCH,N.STRATER . 419 2 5 4 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18993.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 289 69.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 27 6.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 52 12.4 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 . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 1.2 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 . 24 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 52 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 112 26.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.7 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 2 3 0 0 1 2 1 1 0 2 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 1 0 3 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 . 1 2 0 1 1 2 1 0 1 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 . 4 0 0 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 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 36 A P 0 0 130 0, 0.0 2,-0.9 0, 0.0 22,-0.0 0.000 360.0 360.0 360.0-149.5 33.0 39.4 -9.2 2 37 A A - 0 0 61 1,-0.0 23,-3.6 0, 0.0 2,-0.3 -0.702 360.0-158.3 -69.8 106.8 29.7 41.4 -9.0 3 38 A L E -A 24 0A 40 -2,-0.9 2,-0.3 21,-0.2 19,-0.0 -0.676 15.3-157.5 -97.4 145.4 28.9 40.8 -5.3 4 39 A K E -A 23 0A 75 19,-3.3 19,-1.9 -2,-0.3 2,-0.3 -0.794 13.2-154.8-111.1 159.0 25.7 41.1 -3.4 5 40 A Y E -A 22 0A 20 -2,-0.3 2,-0.3 17,-0.2 17,-0.2 -0.920 12.7-176.7-134.6 157.0 25.4 41.7 0.3 6 41 A G E -A 21 0A 0 15,-2.0 15,-3.6 -2,-0.3 2,-0.4 -0.979 12.5-148.0-153.5 150.7 22.9 41.0 3.1 7 42 A I E -Ab 20 82A 0 74,-2.8 76,-2.6 -2,-0.3 2,-0.5 -0.971 9.1-173.4-127.8 126.6 22.9 42.0 6.8 8 43 A V E -Ab 19 83A 0 11,-2.6 11,-3.2 -2,-0.4 2,-0.6 -0.982 12.3-153.4-116.2 128.5 21.4 40.1 9.8 9 44 A L E -Ab 18 84A 0 74,-3.2 76,-2.7 -2,-0.5 2,-0.9 -0.923 10.9-153.7 -92.9 119.2 21.2 41.5 13.3 10 45 A D E -Ab 17 85A 18 7,-3.3 7,-2.1 -2,-0.6 2,-1.2 -0.842 8.3-167.0 -90.7 100.9 21.3 38.6 15.8 11 46 A A E +Ab 16 86A 1 74,-3.2 76,-2.1 -2,-0.9 79,-0.3 -0.680 18.1 176.0 -94.5 86.1 19.4 40.0 18.9 12 47 A G - 0 0 5 3,-1.8 35,-0.4 -2,-1.2 36,-0.3 -0.221 45.3 -99.4 -83.3 173.4 20.2 37.4 21.6 13 48 A S S S+ 0 0 27 1,-0.2 33,-0.7 33,-0.1 36,-0.1 0.866 121.0 24.5 -57.7 -39.4 19.4 37.4 25.3 14 49 A S S S+ 0 0 64 1,-0.2 2,-0.3 31,-0.2 -1,-0.2 0.453 129.3 8.3-110.4 -1.7 22.8 38.6 26.3 15 50 A H - 0 0 65 30,-0.2 -3,-1.8 -3,-0.1 2,-0.4 -0.985 56.5-127.6-169.0 156.0 24.1 40.5 23.2 16 51 A T E -A 11 0A 1 26,-0.4 26,-2.2 -2,-0.3 2,-0.4 -0.988 26.9-176.0-114.5 133.7 23.4 41.8 19.8 17 52 A S E -AC 10 41A 6 -7,-2.1 -7,-3.3 -2,-0.4 2,-0.5 -0.984 13.7-147.0-125.0 141.6 25.7 40.9 16.9 18 53 A M E -AC 9 40A 0 22,-3.2 22,-1.7 -2,-0.4 2,-0.5 -0.923 11.7-165.9-108.4 129.7 25.6 42.1 13.3 19 54 A F E -AC 8 39A 24 -11,-3.2 -11,-2.6 -2,-0.5 2,-0.5 -0.962 6.5-162.1-116.7 129.8 26.6 39.9 10.4 20 55 A V E -AC 7 38A 0 18,-2.7 17,-3.2 -2,-0.5 18,-1.4 -0.945 14.8-168.2-104.3 123.3 27.3 41.1 6.9 21 56 A Y E -AC 6 36A 2 -15,-3.6 -15,-2.0 -2,-0.5 2,-0.3 -0.800 3.1-169.3-109.4 153.3 27.2 38.4 4.3 22 57 A K E +AC 5 35A 72 13,-2.5 13,-2.3 -2,-0.3 -17,-0.2 -0.989 9.2 166.9-143.2 150.4 28.4 38.5 0.7 23 58 A W E -A 4 0A 4 -19,-1.9 -19,-3.3 -2,-0.3 2,-0.2 -0.976 44.8 -82.3-156.9 155.6 28.1 36.3 -2.4 24 59 A P E > -A 3 0A 21 0, 0.0 3,-0.6 0, 0.0 4,-0.3 -0.481 36.2-134.0 -63.3 131.9 28.6 36.4 -6.2 25 60 A A T 3 S+ 0 0 35 -23,-3.6 -22,-0.1 1,-0.2 0, 0.0 0.655 102.7 37.0 -62.1 -20.2 25.5 37.9 -7.9 26 61 A D T 3 S+ 0 0 123 -24,-0.3 -1,-0.2 1,-0.1 3,-0.1 0.418 117.4 45.9-117.8 -4.0 25.4 35.1 -10.6 27 62 A K S X S+ 0 0 123 -3,-0.6 3,-2.0 1,-0.1 -2,-0.2 0.121 77.4 123.9-111.0 17.8 26.4 32.0 -8.6 28 63 A E T 3 + 0 0 48 -4,-0.3 6,-0.2 1,-0.3 5,-0.1 0.623 64.8 54.6 -63.0 -20.9 24.0 32.9 -5.7 29 64 A N T 3 S+ 0 0 72 -3,-0.1 -1,-0.3 378,-0.1 2,-0.2 0.452 81.8 108.0 -91.8 -5.1 21.9 29.7 -5.6 30 65 A D S X S- 0 0 82 -3,-2.0 3,-1.1 1,-0.1 4,-0.4 -0.493 78.8-109.5 -64.5 139.7 25.0 27.3 -5.2 31 66 A T T 3 S+ 0 0 12 1,-0.2 -1,-0.1 -2,-0.2 -2,-0.1 -0.480 101.9 18.5 -70.1 144.6 25.3 25.8 -1.7 32 67 A G T 3 S+ 0 0 29 -2,-0.1 -1,-0.2 1,-0.1 -2,-0.0 0.459 93.0 113.2 74.5 2.8 28.2 27.1 0.4 33 68 A I < + 0 0 49 -3,-1.1 2,-0.2 -6,-0.1 -2,-0.1 0.893 55.3 77.3 -75.5 -39.7 28.4 30.2 -1.8 34 69 A V + 0 0 1 -4,-0.4 2,-0.3 -6,-0.2 -11,-0.2 -0.500 64.2 174.4 -73.6 134.2 27.3 32.8 0.7 35 70 A G E -C 22 0A 22 -13,-2.3 -13,-2.5 -2,-0.2 2,-0.4 -0.949 37.2 -90.0-135.0 162.5 30.1 33.7 3.2 36 71 A Q E +C 21 0A 44 353,-0.3 -15,-0.3 -2,-0.3 3,-0.1 -0.576 33.9 177.8 -71.6 127.2 30.6 36.1 6.1 37 72 A H E - 0 0 63 -17,-3.2 2,-0.3 1,-0.4 -16,-0.2 0.836 64.6 -23.4 -94.2 -45.7 32.2 39.5 5.0 38 73 A S E -C 20 0A 20 -18,-1.4 -18,-2.7 2,-0.0 -1,-0.4 -0.959 54.7-158.6-159.2 168.5 32.3 41.3 8.4 39 74 A S E -C 19 0A 47 -2,-0.3 2,-0.3 -20,-0.2 -20,-0.2 -0.960 2.2-158.7-149.2 166.0 30.7 41.4 11.8 40 75 A a E -C 18 0A 16 -22,-1.7 -22,-3.2 -2,-0.3 2,-0.6 -0.970 12.9-140.9-151.6 136.7 30.2 43.8 14.7 41 76 A D E -C 17 0A 118 -2,-0.3 -24,-0.2 -24,-0.2 2,-0.1 -0.905 22.3-132.3-103.8 113.5 29.5 43.2 18.4 42 77 A V - 0 0 13 -26,-2.2 -26,-0.4 -2,-0.6 2,-0.2 -0.396 26.5-117.1 -63.2 133.5 27.1 45.7 19.9 43 78 A Q S S+ 0 0 145 17,-0.3 2,-0.2 -28,-0.1 -1,-0.1 -0.538 75.3 9.1 -71.2 141.0 28.4 47.0 23.3 44 79 A G S S- 0 0 60 -2,-0.2 -28,-0.2 -30,-0.0 -2,-0.0 -0.512 102.6 -18.6 92.9-156.5 26.3 46.3 26.4 45 80 A G S S- 0 0 25 -2,-0.2 -29,-0.2 1,-0.2 -30,-0.2 -0.110 71.3 -82.8 -83.3 179.7 23.3 44.0 26.8 46 81 A G > - 0 0 1 -33,-0.7 3,-1.3 -31,-0.2 4,-0.2 -0.245 49.9 -97.8 -72.6 168.3 20.7 42.4 24.5 47 82 A I G > S+ 0 0 1 -35,-0.4 3,-1.7 1,-0.3 10,-0.1 0.849 122.3 61.6 -61.3 -34.1 17.7 44.4 23.3 48 83 A S G > S+ 0 0 22 -36,-0.3 3,-1.4 1,-0.3 -1,-0.3 0.710 88.3 72.2 -65.0 -21.5 15.5 42.9 25.9 49 84 A S G < S+ 0 0 75 -3,-1.3 3,-0.3 1,-0.3 -1,-0.3 0.593 91.1 60.6 -68.0 -11.6 17.7 44.4 28.6 50 85 A Y G X + 0 0 46 -3,-1.7 3,-1.4 -4,-0.2 -1,-0.3 -0.017 65.2 126.1-102.0 25.2 16.2 47.7 27.6 51 86 A A T < S+ 0 0 14 -3,-1.4 -1,-0.2 1,-0.2 -2,-0.1 0.865 80.7 37.3 -49.6 -41.0 12.6 46.6 28.5 52 87 A N T 3 S+ 0 0 163 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.409 126.6 37.9 -97.6 3.9 12.2 49.7 30.8 53 88 A D S X S+ 0 0 70 -3,-1.4 3,-1.5 1,-0.1 4,-0.4 -0.431 71.2 169.3-146.7 60.8 14.0 52.1 28.6 54 89 A P T >> + 0 0 30 0, 0.0 3,-1.5 0, 0.0 4,-0.8 0.734 68.0 65.9 -57.3 -32.0 13.1 51.0 25.0 55 90 A S H 3> S+ 0 0 90 1,-0.3 4,-1.6 2,-0.2 3,-0.2 0.807 95.5 60.5 -62.7 -29.0 14.5 54.0 23.0 56 91 A K H <> S+ 0 0 116 -3,-1.5 4,-2.2 2,-0.2 -1,-0.3 0.715 91.5 67.5 -65.8 -24.9 18.0 52.9 24.1 57 92 A A H <4 S+ 0 0 0 -3,-1.5 4,-0.5 -4,-0.4 -1,-0.2 0.939 104.7 43.0 -63.2 -46.2 17.5 49.5 22.3 58 93 A G H >< S+ 0 0 0 -4,-0.8 3,-1.7 1,-0.2 4,-0.4 0.944 113.7 51.4 -56.6 -52.3 17.5 51.2 18.9 59 94 A Q H >< S+ 0 0 125 -4,-1.6 3,-1.4 1,-0.3 4,-0.4 0.806 98.0 65.6 -61.1 -36.1 20.5 53.5 19.9 60 95 A S T 3< S+ 0 0 23 -4,-2.2 4,-0.3 1,-0.2 -17,-0.3 0.763 99.4 55.7 -54.0 -26.0 22.6 50.5 21.0 61 96 A L T <> S+ 0 0 0 -3,-1.7 4,-2.1 -4,-0.5 3,-0.3 0.663 83.4 88.4 -83.4 -15.8 22.6 49.5 17.3 62 97 A V H <> S+ 0 0 34 -3,-1.4 4,-2.2 -4,-0.4 5,-0.2 0.841 82.1 51.9 -59.6 -46.9 24.0 52.7 15.9 63 98 A R H > S+ 0 0 183 -4,-0.4 4,-1.5 -3,-0.3 -1,-0.2 0.898 113.5 44.3 -60.4 -42.2 27.7 52.0 16.1 64 99 A a H > S+ 0 0 3 -3,-0.3 4,-2.0 -4,-0.3 -1,-0.2 0.872 110.9 53.6 -71.1 -36.6 27.5 48.7 14.3 65 100 A L H X S+ 0 0 0 -4,-2.1 4,-1.2 2,-0.2 -2,-0.2 0.854 105.8 53.9 -65.1 -35.1 25.1 50.1 11.7 66 101 A E H X S+ 0 0 81 -4,-2.2 4,-1.0 2,-0.2 -1,-0.2 0.877 107.8 51.4 -63.4 -37.4 27.7 52.9 11.0 67 102 A Q H X S+ 0 0 44 -4,-1.5 4,-2.8 1,-0.2 3,-0.5 0.892 104.7 56.2 -61.9 -42.1 30.2 50.1 10.5 68 103 A A H X S+ 0 0 0 -4,-2.0 4,-1.8 1,-0.2 -1,-0.2 0.787 100.6 58.6 -58.9 -32.5 27.8 48.4 8.0 69 104 A L H < S+ 0 0 42 -4,-1.2 -1,-0.2 2,-0.2 -2,-0.2 0.859 113.6 38.3 -65.1 -36.6 27.8 51.6 6.0 70 105 A R H < S+ 0 0 177 -4,-1.0 -2,-0.2 -3,-0.5 -1,-0.2 0.858 115.2 53.0 -78.6 -40.1 31.6 51.3 5.6 71 106 A D H < S+ 0 0 37 -4,-2.8 -2,-0.2 -5,-0.1 -3,-0.2 0.797 106.2 57.0 -65.8 -34.9 31.6 47.4 5.2 72 107 A V S < S- 0 0 1 -4,-1.8 5,-0.1 -5,-0.2 -1,-0.0 -0.897 97.4-109.4-104.9 128.1 29.1 47.5 2.3 73 108 A P >> - 0 0 39 0, 0.0 3,-2.1 0, 0.0 4,-0.6 -0.292 27.3-123.5 -55.0 138.9 29.9 49.5 -0.9 74 109 A R H >> S+ 0 0 217 1,-0.3 3,-0.8 2,-0.2 4,-0.5 0.812 109.0 59.7 -61.2 -36.2 27.6 52.6 -1.1 75 110 A D H 34 S+ 0 0 131 1,-0.2 -1,-0.3 2,-0.1 4,-0.1 0.616 109.8 46.7 -67.3 -9.9 26.2 51.7 -4.5 76 111 A R H X4 S+ 0 0 63 -3,-2.1 3,-0.8 2,-0.1 4,-0.4 0.559 84.9 91.2-106.8 -11.2 24.9 48.5 -2.9 77 112 A H H X< S+ 0 0 18 -3,-0.8 3,-2.0 -4,-0.6 41,-0.7 0.927 84.5 52.7 -47.3 -57.0 23.4 49.9 0.3 78 113 A A T 3< S+ 0 0 82 -4,-0.5 -1,-0.2 1,-0.3 -2,-0.1 0.721 114.9 40.1 -58.2 -29.2 19.9 50.4 -1.2 79 114 A S T < S+ 0 0 82 -3,-0.8 -1,-0.3 -4,-0.1 -2,-0.2 0.254 90.2 103.9-105.4 8.8 19.6 46.8 -2.5 80 115 A T < - 0 0 1 -3,-2.0 38,-3.0 -4,-0.4 -74,-0.2 -0.848 69.1-135.7 -91.8 115.0 21.2 45.2 0.6 81 116 A P E - d 0 118A 9 0, 0.0 -74,-2.8 0, 0.0 2,-0.4 -0.454 16.1-160.8 -71.8 146.3 18.5 43.5 2.8 82 117 A L E +bd 7 119A 0 36,-2.2 38,-3.1 -76,-0.2 39,-0.5 -0.998 11.2 178.6-129.8 123.5 18.8 44.0 6.5 83 118 A Y E -b 8 0A 5 -76,-2.6 -74,-3.2 -2,-0.4 2,-0.4 -0.933 15.0-158.5-121.3 147.4 17.0 41.7 9.0 84 119 A L E -bd 9 122A 0 37,-2.2 39,-2.5 -2,-0.3 2,-0.4 -1.000 11.9-175.5-120.3 127.8 16.9 41.7 12.7 85 120 A G E -bd 10 123A 0 -76,-2.7 -74,-3.2 -2,-0.4 2,-0.3 -0.994 8.1-157.1-119.8 134.3 15.9 38.4 14.4 86 121 A A E -bd 11 124A 0 37,-2.5 39,-2.6 -2,-0.4 -74,-0.2 -0.858 9.8-169.9-110.6 145.1 15.5 38.2 18.3 87 122 A T >> - 0 0 8 -76,-2.1 4,-1.9 -2,-0.3 3,-0.6 0.197 51.9 -30.3-113.8-135.7 15.7 35.0 20.3 88 123 A A H 3> S+ 0 0 2 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.707 123.2 62.8 -69.9 -23.6 15.0 33.9 23.9 89 124 A G H 3> S+ 0 0 7 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.958 113.2 38.7 -57.9 -49.2 15.7 37.2 25.7 90 125 A M H <> S+ 0 0 1 -3,-0.6 4,-2.2 -79,-0.3 -2,-0.2 0.861 113.0 55.1 -69.4 -36.4 12.8 38.6 23.7 91 126 A R H X S+ 0 0 41 -4,-1.9 4,-0.9 2,-0.2 -2,-0.2 0.931 111.5 46.2 -60.6 -42.1 10.7 35.4 24.1 92 127 A L H >X S+ 0 0 13 -4,-2.7 4,-1.2 1,-0.2 3,-0.7 0.913 110.7 51.5 -66.0 -46.3 11.1 35.7 27.8 93 128 A L H 3X S+ 0 0 19 -4,-2.3 4,-3.4 1,-0.2 8,-0.3 0.834 104.1 58.8 -58.0 -34.2 10.3 39.4 27.8 94 129 A N H 3< S+ 0 0 72 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.810 102.9 53.2 -67.1 -25.6 7.1 38.6 25.8 95 130 A L H << S+ 0 0 121 -4,-0.9 -1,-0.2 -3,-0.7 -2,-0.2 0.839 117.0 37.6 -73.0 -35.6 6.0 36.4 28.7 96 131 A T H < S- 0 0 91 -4,-1.2 -2,-0.2 1,-0.2 -3,-0.1 0.919 138.6 -2.4 -79.3 -48.4 6.5 39.2 31.2 97 132 A S X - 0 0 28 -4,-3.4 4,-2.2 -5,-0.1 -1,-0.2 -0.782 46.7-174.1-156.1 98.0 5.2 42.1 29.1 98 133 A P H > S+ 0 0 63 0, 0.0 4,-2.4 0, 0.0 -1,-0.1 0.757 94.9 56.9 -58.2 -26.2 4.1 41.9 25.5 99 134 A E H > S+ 0 0 115 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.905 107.1 43.6 -75.7 -48.4 3.8 45.7 25.7 100 135 A A H > S+ 0 0 5 2,-0.2 4,-2.4 -7,-0.2 5,-0.2 0.883 114.8 53.2 -58.9 -42.4 7.5 46.3 26.7 101 136 A T H X S+ 0 0 2 -4,-2.2 4,-2.2 -8,-0.3 -2,-0.2 0.947 108.6 47.7 -56.7 -54.4 8.3 43.7 24.0 102 137 A A H X S+ 0 0 40 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.897 112.0 51.0 -53.9 -45.3 6.4 45.6 21.3 103 138 A R H X S+ 0 0 118 -4,-2.2 4,-2.6 2,-0.2 -1,-0.2 0.874 108.4 50.5 -63.2 -39.5 8.1 48.9 22.4 104 139 A V H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.922 113.2 46.8 -64.0 -40.3 11.6 47.4 22.2 105 140 A L H X S+ 0 0 33 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.864 110.8 51.8 -69.4 -35.2 10.7 46.1 18.7 106 141 A E H X S+ 0 0 125 -4,-2.4 4,-3.1 -5,-0.2 -2,-0.2 0.945 110.0 50.6 -63.1 -46.2 9.3 49.5 17.8 107 142 A A H X S+ 0 0 16 -4,-2.6 4,-1.8 2,-0.2 -2,-0.2 0.882 112.8 43.1 -61.1 -45.5 12.5 51.2 18.9 108 143 A V H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 5,-0.2 0.930 114.9 52.3 -66.7 -41.5 14.9 49.0 17.0 109 144 A T H X S+ 0 0 48 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.935 108.0 50.2 -58.0 -51.6 12.6 49.2 13.9 110 145 A Q H < S+ 0 0 117 -4,-3.1 4,-0.5 1,-0.2 -1,-0.2 0.893 113.7 46.3 -52.0 -46.1 12.6 53.1 14.1 111 146 A T H >< S+ 0 0 17 -4,-1.8 3,-1.0 1,-0.2 4,-0.2 0.907 112.1 48.6 -65.0 -45.6 16.4 53.1 14.2 112 147 A L H >< S+ 0 0 1 -4,-2.6 3,-1.5 1,-0.2 5,-0.2 0.852 103.0 62.0 -67.6 -35.6 17.0 50.6 11.4 113 148 A T T 3< S+ 0 0 75 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.652 93.0 66.0 -63.3 -18.3 14.5 52.4 9.1 114 149 A Q T < S+ 0 0 119 -3,-1.0 -1,-0.3 -4,-0.5 -2,-0.2 0.613 89.2 85.9 -73.8 -15.4 16.8 55.6 9.2 115 150 A Y S < S- 0 0 32 -3,-1.5 4,-0.2 -4,-0.2 -49,-0.0 -0.496 85.3-122.6 -92.8 158.0 19.6 53.6 7.4 116 151 A P S S+ 0 0 63 0, 0.0 -36,-0.2 0, 0.0 -1,-0.1 0.517 77.2 106.3 -80.5 -3.8 19.9 53.3 3.6 117 152 A F S S- 0 0 13 -5,-0.2 2,-1.6 1,-0.1 -39,-0.2 -0.215 88.9 -98.1 -67.5 160.4 19.8 49.4 3.6 118 153 A D E -d 81 0A 67 -38,-3.0 -36,-2.2 -41,-0.7 2,-0.4 -0.646 47.1-157.2 -78.4 85.7 16.7 47.5 2.4 119 154 A F E -d 82 0A 43 -2,-1.6 -36,-0.2 -38,-0.2 3,-0.1 -0.545 17.0-178.5 -73.7 119.3 15.3 46.9 5.9 120 155 A R E - 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0 0 23 -3,-1.0 -105,-0.5 -4,-0.7 2,-0.1 -0.337 69.4-126.3 -64.5 142.6 39.5 24.2 42.6 339 380 A T > - 0 0 35 -107,-0.2 4,-2.7 1,-0.1 5,-0.2 -0.433 28.7-105.5 -79.8 168.0 39.6 26.9 45.2 340 381 A W H > S+ 0 0 42 -107,-3.6 4,-2.3 2,-0.2 -106,-0.1 0.876 124.5 48.3 -62.4 -37.5 38.9 30.5 44.1 341 382 A T H > S+ 0 0 100 -108,-0.5 4,-2.1 2,-0.2 -1,-0.2 0.935 111.3 49.3 -67.3 -46.7 42.7 31.2 44.5 342 383 A E H 4 S+ 0 0 94 1,-0.2 4,-0.4 2,-0.2 -2,-0.2 0.905 114.3 46.5 -55.0 -44.4 43.7 28.1 42.5 343 384 A L H >< S+ 0 0 6 -4,-2.7 3,-1.4 1,-0.2 4,-0.3 0.927 110.4 50.7 -65.9 -47.1 41.2 29.1 39.8 344 385 A Q H >< S+ 0 0 62 -4,-2.3 3,-1.9 1,-0.3 -1,-0.2 0.859 101.3 63.0 -61.2 -39.1 42.2 32.7 39.5 345 386 A A T 3< S+ 0 0 87 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.652 99.2 56.2 -59.4 -19.9 45.9 31.7 39.2 346 387 A R T < S+ 0 0 100 -3,-1.4 -1,-0.3 -4,-0.4 -2,-0.2 0.547 105.5 55.3 -85.2 -9.6 45.0 30.0 35.9 347 388 A V < + 0 0 23 -3,-1.9 -1,-0.2 -4,-0.3 -30,-0.0 -0.832 58.6 176.9-129.6 91.0 43.6 33.2 34.5 348 389 A P + 0 0 129 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.826 68.3 52.4 -64.2 -28.2 46.0 36.1 34.6 349 390 A G S S- 0 0 44 1,-0.2 -2,-0.1 2,-0.0 0, 0.0 0.251 109.1 -20.0 -91.9-148.7 43.6 38.4 32.8 350 391 A Q - 0 0 125 1,-0.1 -1,-0.2 4,-0.0 0, 0.0 -0.250 50.9-154.9 -62.3 142.3 40.0 39.5 33.4 351 392 A K > + 0 0 67 -3,-0.1 3,-1.8 2,-0.1 4,-0.4 0.177 40.9 137.8-109.5 14.8 38.0 37.1 35.6 352 393 A T T 3 S+ 0 0 94 1,-0.2 -2,-0.0 2,-0.1 0, 0.0 -0.386 81.4 12.2 -60.5 140.7 34.4 37.7 34.4 353 394 A R T > S+ 0 0 143 1,-0.1 3,-1.4 3,-0.0 4,-0.5 0.243 95.8 116.2 79.1 -15.5 32.6 34.3 34.2 354 395 A L G X S+ 0 0 4 -3,-1.8 3,-1.1 1,-0.3 4,-0.4 0.883 71.4 49.1 -61.3 -42.9 35.4 32.5 36.0 355 396 A A G 3 S+ 0 0 6 -4,-0.4 4,-0.3 1,-0.2 -1,-0.3 0.646 108.0 58.6 -69.9 -12.5 33.5 31.4 39.1 356 397 A D G <> S+ 0 0 40 -3,-1.4 4,-2.1 1,-0.1 -1,-0.2 0.531 77.9 87.2 -96.4 -8.5 30.7 30.0 36.9 357 398 A Y H <> S+ 0 0 34 -3,-1.1 4,-2.8 -4,-0.5 5,-0.3 0.847 85.6 54.7 -63.6 -41.2 32.7 27.5 34.7 358 399 A e H > S+ 0 0 8 -4,-0.4 4,-2.4 -128,-0.2 -1,-0.2 0.973 112.1 44.7 -54.8 -53.7 32.3 24.6 37.2 359 400 A A H > S+ 0 0 0 -129,-0.4 4,-2.2 -4,-0.3 -2,-0.2 0.903 116.1 45.8 -58.1 -43.3 28.5 25.0 37.1 360 401 A V H X S+ 0 0 1 -4,-2.1 4,-3.1 2,-0.2 -1,-0.2 0.932 112.6 49.1 -70.9 -42.9 28.3 25.4 33.3 361 402 A A H X S+ 0 0 0 -4,-2.8 4,-2.8 1,-0.2 -1,-0.2 0.911 112.4 49.8 -59.0 -44.8 30.6 22.4 32.6 362 403 A M H X S+ 0 0 12 -4,-2.4 4,-2.3 -5,-0.3 -1,-0.2 0.904 111.5 48.1 -59.6 -46.3 28.6 20.3 35.0 363 404 A F H X S+ 0 0 1 -4,-2.2 4,-3.5 -5,-0.2 -2,-0.2 0.927 112.1 49.9 -58.6 -48.4 25.3 21.4 33.3 364 405 A I H X S+ 0 0 2 -4,-3.1 4,-2.5 2,-0.2 5,-0.3 0.931 109.7 50.1 -59.1 -49.6 26.8 20.6 29.9 365 406 A H H X S+ 0 0 18 -4,-2.8 4,-2.4 1,-0.2 5,-0.3 0.926 116.7 41.5 -52.8 -47.0 28.0 17.1 31.0 366 407 A Q H X>S+ 0 0 2 -4,-2.3 4,-2.4 2,-0.2 5,-1.8 0.890 111.3 55.3 -72.9 -40.7 24.5 16.3 32.4 367 408 A L H <>S+ 0 0 0 -4,-3.5 5,-2.4 3,-0.2 6,-0.3 0.920 115.3 39.1 -53.8 -48.8 22.6 17.9 29.5 368 409 A L H <5S+ 0 0 0 -4,-2.5 6,-3.0 3,-0.2 -2,-0.2 0.908 126.9 32.7 -69.5 -45.7 24.5 15.7 27.0 369 410 A S H <5S+ 0 0 29 -4,-2.4 -3,-0.2 -5,-0.3 -2,-0.2 0.909 134.4 21.1 -84.5 -44.5 24.6 12.5 29.0 370 411 A R T <5S+ 0 0 105 -4,-2.4 -3,-0.2 -5,-0.3 -2,-0.1 0.788 130.2 40.7 -95.4 -34.0 21.4 12.5 31.0 371 412 A G T - 0 0 70 -2,-0.2 4,-2.4 -50,-0.0 5,-0.2 -0.639 43.5 -80.8-121.9-170.3 26.8 7.8 25.3 376 417 A E H > S+ 0 0 74 -2,-0.2 4,-1.2 1,-0.2 -51,-0.0 0.894 127.8 50.0 -62.3 -39.6 30.5 7.2 24.6 377 418 A R H 4 S+ 0 0 144 1,-0.2 4,-0.3 2,-0.2 -1,-0.2 0.926 116.8 38.5 -65.6 -47.0 29.8 6.0 21.0 378 419 A S H >4 S+ 0 0 6 1,-0.2 3,-1.1 2,-0.2 -1,-0.2 0.822 111.1 58.4 -76.3 -28.8 27.6 8.9 19.9 379 420 A F H >< S+ 0 0 6 -4,-2.4 3,-1.9 1,-0.3 -1,-0.2 0.785 91.6 70.2 -73.9 -25.4 29.6 11.6 21.8 380 421 A R T 3< S+ 0 0 169 -4,-1.2 -1,-0.3 1,-0.3 -2,-0.2 0.761 96.0 56.3 -55.1 -26.8 32.7 10.6 19.8 381 422 A E T < S+ 0 0 76 -3,-1.1 -80,-2.0 -4,-0.3 2,-0.5 0.393 86.6 98.8 -92.7 3.3 30.9 12.1 16.8 382 423 A V E < -j 301 0C 13 -3,-1.9 2,-0.4 -82,-0.2 -80,-0.2 -0.789 52.1-169.2 -92.6 130.1 30.4 15.6 18.5 383 424 A V E -j 302 0C 67 -82,-2.9 -80,-2.8 -2,-0.5 2,-0.7 -0.911 16.7-139.5-114.4 146.9 32.8 18.4 17.6 384 425 A F E +j 303 0C 29 -2,-0.4 2,-0.3 -82,-0.2 -80,-0.2 -0.924 45.6 134.9-106.8 108.6 33.1 21.7 19.4 385 426 A Q - 0 0 100 -82,-0.9 -77,-0.2 -2,-0.7 3,-0.1 -0.966 38.3-166.1-148.2 159.7 33.5 24.6 16.9 386 427 A K S S+ 0 0 94 -2,-0.3 7,-3.1 1,-0.2 2,-0.4 0.389 74.8 53.1-125.7 -4.0 32.1 28.1 16.5 387 428 A K E -N 392 0G 118 5,-0.3 2,-0.4 -83,-0.0 5,-0.2 -0.988 52.8-176.8-139.3 138.2 33.2 28.8 12.9 388 429 A A E > S-N 391 0G 10 3,-2.5 3,-2.3 -2,-0.4 -246,-0.1 -0.995 78.1 -8.1-135.1 134.3 33.0 27.0 9.6 389 430 A A T 3 S- 0 0 65 -2,-0.4 -353,-0.3 1,-0.3 -1,-0.1 0.901 128.4 -57.3 45.4 51.6 34.6 28.3 6.3 390 431 A D T 3 S+ 0 0 125 1,-0.2 2,-0.4 -355,-0.1 -1,-0.3 0.623 116.3 114.1 54.9 18.1 35.5 31.6 8.0 391 432 A T E < S-N 388 0G 1 -3,-2.3 -3,-2.5 -356,-0.1 -1,-0.2 -0.965 73.9-112.9-116.3 133.7 31.8 32.3 8.9 392 433 A A E -N 387 0G 32 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.3 -0.437 33.9-125.6 -61.5 129.7 30.5 32.3 12.5 393 434 A V + 0 0 15 -7,-3.1 2,-0.3 -2,-0.1 -88,-0.2 -0.657 61.0 103.9 -80.7 134.2 28.1 29.4 13.1 394 435 A G S S- 0 0 13 -2,-0.4 4,-0.5 -260,-0.2 3,-0.2 -0.942 83.8 -77.8 175.4-174.3 24.7 30.3 14.3 395 436 A W S > S+ 0 0 5 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.649 104.7 85.1 -80.7 -16.2 21.2 30.7 13.0 396 437 A A H > S+ 0 0 2 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.878 89.7 46.4 -59.5 -44.7 21.8 34.2 11.2 397 438 A L H > S+ 0 0 0 -5,-0.3 4,-3.2 -3,-0.2 -1,-0.2 0.966 114.4 47.8 -60.7 -50.7 23.1 32.8 7.9 398 439 A G H > S+ 0 0 1 -4,-0.5 4,-2.1 -265,-0.4 -2,-0.2 0.859 112.1 51.5 -58.1 -38.4 20.4 30.2 7.6 399 440 A Y H X S+ 0 0 14 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.909 111.6 45.1 -62.5 -48.4 17.8 32.9 8.5 400 441 A M H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 6,-0.3 0.933 111.3 54.5 -63.1 -46.3 19.1 35.3 5.8 401 442 A L H <>S+ 0 0 0 -4,-3.2 5,-2.6 -5,-0.2 6,-0.6 0.919 112.5 43.8 -50.7 -47.2 19.3 32.4 3.3 402 443 A N H ><5S+ 0 0 93 -4,-2.1 3,-1.2 3,-0.2 -2,-0.2 0.951 116.1 44.2 -64.5 -50.4 15.6 31.6 3.9 403 444 A L H 3<5S+ 0 0 66 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.726 115.8 47.0 -73.8 -24.7 14.3 35.2 3.8 404 445 A T T 3<5S- 0 0 28 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.333 109.0-127.8 -91.8 1.2 16.3 36.1 0.8 405 446 A N T < 5 + 0 0 130 -3,-1.2 -3,-0.2 -5,-0.2 -4,-0.1 0.861 59.8 146.0 55.0 39.5 15.1 32.8 -0.8 406 447 A L < + 0 0 4 -5,-2.6 -4,-0.1 -6,-0.3 -1,-0.1 0.560 48.1 73.7 -88.1 -8.6 18.7 31.8 -1.6 407 448 A I S S- 0 0 25 -6,-0.6 2,-0.1 -5,-0.1 -1,-0.1 -0.923 79.9-140.2-104.5 111.6 18.3 28.0 -1.2 408 449 A P - 0 0 22 0, 0.0 -214,-2.7 0, 0.0 -213,-0.2 -0.423 7.0-142.0 -68.9 141.1 16.4 26.5 -4.1 409 450 A A S S+ 0 0 53 -216,-0.2 -214,-2.9 -215,-0.2 2,-0.3 0.870 90.9 16.0 -65.9 -41.3 13.8 23.8 -3.3 410 451 A D S S- 0 0 69 -216,-0.3 -216,-0.2 -215,-0.1 -1,-0.1 -0.881 90.4-102.2-125.0 160.4 14.9 22.0 -6.5 411 452 A L > - 0 0 46 -2,-0.3 3,-2.3 -217,-0.1 2,-0.1 -0.392 62.0 -70.7 -71.5 159.3 17.9 22.4 -8.8 412 453 A P G > S- 0 0 108 0, 0.0 3,-2.0 0, 0.0 4,-0.3 -0.354 120.0 -7.4 -58.7 124.5 17.5 24.3 -12.1 413 454 A G G > S- 0 0 66 1,-0.3 3,-1.1 2,-0.2 4,-0.2 0.668 119.6 -78.5 61.8 20.4 15.3 22.2 -14.5 414 455 A L G X S- 0 0 76 -3,-2.3 3,-2.3 1,-0.2 5,-0.5 0.711 72.5 -78.1 58.0 27.4 15.6 19.4 -11.9 415 456 A R G X S- 0 0 98 -3,-2.0 3,-2.3 1,-0.3 -1,-0.2 0.913 84.7 -64.0 49.1 42.0 19.1 18.7 -13.2 416 457 A K G < S- 0 0 177 -3,-1.1 -1,-0.3 -4,-0.3 -2,-0.2 0.694 88.5 -69.5 57.2 21.8 17.2 16.9 -16.1 417 458 A G G X S+ 0 0 21 -3,-2.3 3,-1.8 -4,-0.2 -1,-0.3 0.550 98.0 135.8 75.6 11.3 15.9 14.4 -13.5 418 459 A T T < + 0 0 57 -3,-2.3 -3,-0.1 -4,-0.3 -2,-0.1 0.655 68.3 52.2 -69.5 -18.5 19.4 12.8 -13.0 419 460 A H T 3 0 0 46 -5,-0.5 -1,-0.3 -4,-0.1 -4,-0.1 0.200 360.0 360.0 -96.4 14.2 19.0 12.7 -9.2 420 461 A F < 0 0 221 -3,-1.8 -6,-0.0 -6,-0.1 0, 0.0 -0.352 360.0 360.0 -69.7 360.0 15.6 10.9 -9.3