==== 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 3CJ9 . 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) . 19172.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 293 69.9 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 . 22 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 54 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 115 27.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.9 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 1 2 1 0 1 2 1 1 0 2 0 2 1 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 0 146 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 103.2 32.9 38.9 -9.6 2 37 A A - 0 0 74 22,-0.1 23,-2.8 1,-0.0 24,-0.4 -0.461 360.0-143.8 -57.0 129.6 30.4 41.5 -8.5 3 38 A L E -A 24 0A 51 21,-0.2 2,-0.3 -2,-0.2 -1,-0.0 -0.761 11.9-158.0-107.3 149.4 29.5 40.9 -4.8 4 39 A K E -A 23 0A 82 19,-3.1 19,-2.1 -2,-0.3 2,-0.3 -0.848 13.1-151.9-117.3 160.1 26.2 41.2 -2.9 5 40 A Y E -A 22 0A 18 -2,-0.3 2,-0.3 17,-0.2 17,-0.2 -0.869 12.1-175.2-132.0 155.5 25.9 41.7 0.9 6 41 A G E -A 21 0A 0 15,-2.0 15,-3.1 -2,-0.3 2,-0.4 -0.980 11.4-149.9-151.1 152.0 23.4 41.0 3.6 7 42 A I E -Ab 20 82A 0 74,-2.6 76,-2.2 -2,-0.3 2,-0.4 -0.980 8.4-173.1-126.5 135.4 23.3 41.8 7.3 8 43 A V E -Ab 19 83A 0 11,-2.7 11,-2.8 -2,-0.4 2,-0.7 -0.994 12.8-154.0-124.8 131.2 21.8 40.0 10.3 9 44 A L E -Ab 18 84A 1 74,-2.9 76,-2.6 -2,-0.4 2,-0.9 -0.922 11.9-154.7 -93.9 114.8 21.5 41.4 13.8 10 45 A D E -Ab 17 85A 29 7,-3.3 7,-2.2 -2,-0.7 2,-1.3 -0.863 7.6-164.9 -89.1 102.2 21.4 38.4 16.2 11 46 A A E +Ab 16 86A 1 74,-3.2 76,-2.0 -2,-0.9 79,-0.3 -0.706 19.6 178.0 -95.7 83.1 19.6 39.9 19.3 12 47 A G - 0 0 11 3,-1.6 35,-0.4 -2,-1.3 36,-0.3 -0.301 43.6-100.0 -84.3 168.4 20.5 37.2 21.8 13 48 A S S S+ 0 0 27 1,-0.2 33,-0.7 33,-0.1 36,-0.1 0.834 119.9 31.9 -57.0 -39.7 19.5 37.2 25.5 14 49 A S S S- 0 0 57 1,-0.3 2,-0.3 31,-0.2 -1,-0.2 0.623 130.9 -18.1-101.4 -14.7 22.9 38.4 26.7 15 50 A H - 0 0 73 30,-0.2 -3,-1.6 -5,-0.0 2,-0.4 -0.973 61.0-106.4-175.1 168.6 24.1 40.6 23.9 16 51 A T E -A 11 0A 0 26,-0.4 26,-2.7 29,-0.4 2,-0.4 -0.881 26.8-168.9-109.0 139.7 23.6 41.5 20.2 17 52 A S E -AC 10 41A 9 -7,-2.2 -7,-3.3 -2,-0.4 2,-0.5 -0.976 10.8-146.6-123.1 144.9 26.0 40.6 17.5 18 53 A M E -AC 9 40A 0 22,-3.3 22,-2.0 -2,-0.4 2,-0.4 -0.926 13.1-169.2-107.4 134.5 26.0 41.9 13.9 19 54 A F E -AC 8 39A 26 -11,-2.8 -11,-2.7 -2,-0.5 2,-0.5 -0.987 5.8-161.5-123.8 132.0 27.1 39.7 11.0 20 55 A V E -AC 7 38A 0 18,-2.8 17,-3.9 -2,-0.4 18,-1.6 -0.965 12.6-167.8-112.6 126.9 27.7 40.9 7.5 21 56 A Y E -AC 6 36A 2 -15,-3.1 -15,-2.0 -2,-0.5 2,-0.3 -0.839 3.4-166.7-114.1 155.2 27.7 38.3 4.8 22 57 A K E +AC 5 35A 76 13,-2.4 13,-2.0 -2,-0.3 -17,-0.2 -0.969 9.4 169.2-143.3 150.1 28.8 38.5 1.1 23 58 A W E -A 4 0A 3 -19,-2.1 -19,-3.1 -2,-0.3 2,-0.3 -0.980 41.9 -91.1-157.1 152.4 28.4 36.4 -1.9 24 59 A P E > -A 3 0A 23 0, 0.0 3,-1.0 0, 0.0 -21,-0.2 -0.571 30.4-138.7 -68.9 131.4 29.0 36.6 -5.7 25 60 A A G > S+ 0 0 38 -23,-2.8 3,-1.1 -2,-0.3 -22,-0.1 0.911 101.5 49.0 -51.1 -47.1 25.9 37.9 -7.6 26 61 A D G 3 S+ 0 0 121 -24,-0.4 -1,-0.2 1,-0.2 3,-0.1 0.558 118.8 37.7 -77.3 -9.9 26.3 35.3 -10.4 27 62 A K G X S+ 0 0 99 -3,-1.0 3,-2.0 1,-0.1 -1,-0.2 0.118 75.7 127.6-122.3 22.8 26.7 32.3 -8.1 28 63 A E T < + 0 0 46 -3,-1.1 6,-0.2 1,-0.3 -2,-0.1 0.678 69.2 51.9 -69.2 -19.6 24.3 33.2 -5.4 29 64 A N T 3 S+ 0 0 80 -3,-0.1 -1,-0.3 378,-0.1 2,-0.2 0.441 81.0 110.5 -94.8 -1.3 22.2 29.9 -5.3 30 65 A D S X S- 0 0 83 -3,-2.0 3,-1.2 1,-0.1 4,-0.4 -0.536 78.0-110.3 -67.1 136.5 25.3 27.6 -5.0 31 66 A T T 3 S+ 0 0 18 1,-0.2 -1,-0.1 -2,-0.2 -2,-0.1 -0.405 100.8 17.6 -62.3 142.3 25.4 25.9 -1.6 32 67 A G T 3 S+ 0 0 28 -2,-0.1 -1,-0.2 1,-0.1 -3,-0.0 0.442 92.8 112.1 79.9 -0.9 28.3 27.1 0.6 33 68 A I < + 0 0 51 -3,-1.2 2,-0.2 -6,-0.1 -2,-0.1 0.864 55.9 77.7 -77.7 -37.1 28.8 30.3 -1.5 34 69 A V + 0 0 1 -4,-0.4 2,-0.3 -6,-0.2 -11,-0.2 -0.523 62.1 167.9 -73.7 135.8 27.7 32.8 1.1 35 70 A G E -C 22 0A 19 -13,-2.0 -13,-2.4 -2,-0.2 2,-0.1 -0.974 39.8 -81.9-144.1 167.6 30.3 33.6 3.8 36 71 A Q E +C 21 0A 44 353,-0.3 -15,-0.3 -2,-0.3 3,-0.1 -0.417 32.7 179.3 -70.5 134.7 30.9 36.0 6.5 37 72 A H E - 0 0 63 -17,-3.9 2,-0.3 1,-0.4 -16,-0.2 0.761 65.8 -26.6 -97.7 -45.8 32.5 39.4 5.6 38 73 A S E -C 20 0A 22 -18,-1.6 -18,-2.8 2,-0.0 -1,-0.4 -0.971 55.8-155.1-160.0 172.4 32.6 41.1 9.0 39 74 A S E -C 19 0A 49 -2,-0.3 2,-0.3 -20,-0.2 -20,-0.2 -0.967 0.5-158.8-152.1 168.5 31.0 41.1 12.3 40 75 A a E -C 18 0A 19 -22,-2.0 -22,-3.3 -2,-0.3 2,-0.5 -0.961 13.2-141.5-154.4 133.1 30.5 43.4 15.3 41 76 A D E -C 17 0A 114 -2,-0.3 2,-0.4 -24,-0.2 -24,-0.2 -0.856 25.6-131.4 -97.5 122.7 29.7 42.8 19.0 42 77 A V - 0 0 7 -26,-2.7 -26,-0.4 -2,-0.5 19,-0.1 -0.620 26.9-112.9 -77.4 130.0 27.3 45.4 20.4 43 78 A Q S S+ 0 0 167 -2,-0.4 -1,-0.1 17,-0.3 2,-0.1 -0.364 74.9 4.4 -58.7 137.2 28.5 46.8 23.8 44 79 A G S S- 0 0 55 -2,-0.1 -28,-0.3 -29,-0.1 -2,-0.1 -0.304 99.5 -16.4 87.3-163.9 26.3 45.9 26.8 45 80 A G S S- 0 0 27 1,-0.2 -29,-0.4 -30,-0.1 -30,-0.2 0.107 74.8 -80.5 -74.0 178.7 23.3 43.7 27.5 46 81 A G > - 0 0 0 -33,-0.7 3,-1.7 -31,-0.2 4,-0.3 -0.262 45.6-101.6 -72.3 167.6 20.8 42.1 25.1 47 82 A I G > S+ 0 0 0 -35,-0.4 3,-1.8 1,-0.3 10,-0.1 0.883 123.6 61.8 -62.6 -31.1 17.9 44.2 23.7 48 83 A S G > S+ 0 0 25 -36,-0.3 3,-1.4 1,-0.3 -1,-0.3 0.708 88.6 72.2 -64.7 -21.9 15.5 42.5 26.2 49 84 A S G < S+ 0 0 72 -3,-1.7 3,-0.3 1,-0.3 -1,-0.3 0.625 90.6 60.7 -66.7 -13.1 17.7 44.1 29.0 50 85 A Y G X + 0 0 43 -3,-1.8 3,-1.7 -4,-0.3 -1,-0.3 0.108 62.9 125.0-102.7 23.5 16.1 47.4 28.0 51 86 A A T < S+ 0 0 12 -3,-1.4 -1,-0.2 1,-0.3 -2,-0.1 0.831 82.6 38.5 -50.0 -38.1 12.6 46.4 28.9 52 87 A N T 3 S+ 0 0 163 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.462 127.6 34.8 -94.8 -0.6 12.2 49.4 31.2 53 88 A D X + 0 0 68 -3,-1.7 3,-1.8 1,-0.1 4,-0.4 -0.440 69.9 167.7-146.2 59.7 14.1 51.8 29.0 54 89 A P T >> + 0 0 30 0, 0.0 3,-1.6 0, 0.0 4,-0.9 0.788 69.5 68.2 -59.1 -29.6 13.2 50.7 25.4 55 90 A S H 3> S+ 0 0 84 1,-0.3 4,-1.6 2,-0.2 3,-0.3 0.857 94.7 58.7 -54.6 -37.0 14.7 53.8 23.7 56 91 A K H <> S+ 0 0 114 -3,-1.8 4,-2.0 1,-0.2 -1,-0.3 0.744 92.5 68.3 -64.7 -26.2 18.1 52.6 24.7 57 92 A A H <4 S+ 0 0 0 -3,-1.6 4,-0.5 -4,-0.4 -1,-0.2 0.941 103.9 41.5 -62.5 -46.5 17.7 49.3 22.8 58 93 A G H >< S+ 0 0 0 -4,-0.9 3,-1.7 -3,-0.3 4,-0.4 0.946 113.5 53.0 -63.1 -49.4 17.8 51.0 19.4 59 94 A Q H >< S+ 0 0 129 -4,-1.6 3,-1.5 1,-0.3 4,-0.4 0.830 97.1 67.7 -56.0 -31.5 20.6 53.3 20.5 60 95 A S T 3< S+ 0 0 25 -4,-2.0 4,-0.3 1,-0.3 3,-0.3 0.774 97.5 54.2 -61.6 -23.6 22.7 50.3 21.5 61 96 A L T <> S+ 0 0 0 -3,-1.7 4,-2.7 -4,-0.5 5,-0.3 0.597 82.7 92.2 -83.7 -11.5 22.9 49.2 17.8 62 97 A V H <> S+ 0 0 28 -3,-1.5 4,-2.4 -4,-0.4 -1,-0.2 0.876 82.2 48.6 -61.4 -45.3 24.3 52.5 16.5 63 98 A R H > S+ 0 0 194 -4,-0.4 4,-1.7 -3,-0.3 -1,-0.2 0.902 115.2 44.0 -65.4 -43.3 28.0 51.8 16.7 64 99 A a H > S+ 0 0 4 -4,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.894 112.4 53.0 -66.6 -39.7 27.8 48.4 15.0 65 100 A L H X S+ 0 0 0 -4,-2.7 4,-1.5 2,-0.2 -2,-0.2 0.887 106.8 53.2 -59.9 -38.4 25.4 49.9 12.3 66 101 A E H X S+ 0 0 84 -4,-2.4 4,-1.1 -5,-0.3 -2,-0.2 0.903 107.6 51.4 -61.3 -38.6 28.1 52.6 11.8 67 102 A Q H >X S+ 0 0 41 -4,-1.7 4,-2.3 1,-0.2 3,-0.6 0.927 104.6 56.5 -62.4 -45.4 30.6 49.8 11.2 68 103 A A H 3X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.825 102.2 56.6 -51.1 -37.5 28.2 48.2 8.7 69 104 A L H 3< S+ 0 0 41 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.842 112.7 40.9 -65.9 -36.6 28.3 51.4 6.7 70 105 A R H << S+ 0 0 178 -4,-1.1 -2,-0.2 -3,-0.6 -1,-0.2 0.805 115.7 50.8 -77.5 -30.8 32.0 51.2 6.5 71 106 A D H < S+ 0 0 37 -4,-2.3 -2,-0.2 -5,-0.1 -3,-0.2 0.831 104.7 59.1 -79.3 -34.1 32.1 47.4 5.8 72 107 A V S < S- 0 0 1 -4,-2.3 5,-0.1 -5,-0.2 -1,-0.1 -0.853 98.5-106.7-100.2 130.2 29.6 47.4 3.0 73 108 A P >> - 0 0 41 0, 0.0 3,-1.8 0, 0.0 4,-0.5 -0.218 28.4-121.9 -54.3 145.4 30.5 49.5 -0.2 74 109 A R G >4 S+ 0 0 212 1,-0.3 3,-1.3 2,-0.2 4,-0.5 0.857 109.8 58.8 -61.8 -39.3 28.4 52.7 -0.4 75 110 A D G 34 S+ 0 0 122 1,-0.3 -1,-0.3 2,-0.1 4,-0.1 0.647 109.2 45.8 -70.0 -12.9 27.0 51.9 -3.8 76 111 A R G X4 S+ 0 0 68 -3,-1.8 3,-0.9 2,-0.1 -1,-0.3 0.481 83.1 94.1-107.3 -2.9 25.5 48.7 -2.4 77 112 A H G X< S+ 0 0 20 -3,-1.3 3,-1.9 -4,-0.5 41,-0.6 0.933 83.5 54.1 -53.1 -52.7 23.9 50.0 0.9 78 113 A A G 3 S+ 0 0 77 -4,-0.5 -1,-0.2 1,-0.3 -2,-0.1 0.716 113.7 40.1 -56.1 -29.0 20.5 50.5 -0.6 79 114 A S G < S+ 0 0 80 -3,-0.9 -1,-0.3 -4,-0.1 -2,-0.2 0.151 88.9 103.8-111.6 12.8 20.2 46.9 -1.9 80 115 A T < - 0 0 2 -3,-1.9 38,-2.6 -4,-0.2 -74,-0.2 -0.904 69.8-134.7 -96.6 116.1 21.7 45.1 1.1 81 116 A P E - d 0 118A 11 0, 0.0 -74,-2.6 0, 0.0 2,-0.4 -0.464 18.1-162.0 -69.3 141.9 19.0 43.5 3.2 82 117 A L E +bd 7 119A 0 36,-2.0 38,-3.0 -76,-0.2 39,-0.5 -0.999 10.7 178.7-125.3 130.2 19.2 44.0 7.0 83 118 A Y E -b 8 0A 11 -76,-2.2 -74,-2.9 -2,-0.4 2,-0.4 -0.941 17.6-154.5-125.5 150.0 17.3 41.7 9.4 84 119 A L E -bd 9 122A 0 37,-2.4 39,-2.4 -2,-0.4 2,-0.4 -0.997 13.7-177.0-119.2 131.1 17.1 41.6 13.1 85 120 A G E -bd 10 123A 0 -76,-2.6 -74,-3.2 -2,-0.4 2,-0.4 -0.981 7.6-160.9-125.0 130.6 16.1 38.3 14.7 86 121 A A E -bd 11 124A 0 37,-2.1 39,-2.3 -2,-0.4 -74,-0.2 -0.910 8.3-169.3-115.4 146.9 15.7 38.0 18.5 87 122 A T >> - 0 0 7 -76,-2.0 4,-2.1 -2,-0.4 3,-0.7 0.222 52.1 -29.1-115.6-137.2 15.8 34.8 20.5 88 123 A A H 3> S+ 0 0 2 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.703 122.7 63.9 -68.4 -22.7 15.1 33.6 24.0 89 124 A G H 3> S+ 0 0 6 2,-0.2 4,-1.9 -78,-0.2 -1,-0.2 0.937 112.6 38.5 -60.2 -45.5 15.8 36.9 25.9 90 125 A M H <> S+ 0 0 2 -3,-0.7 4,-2.4 -79,-0.3 -2,-0.2 0.859 112.0 56.8 -75.1 -34.7 12.9 38.4 24.0 91 126 A R H X S+ 0 0 43 -4,-2.1 4,-1.2 1,-0.2 -2,-0.2 0.941 111.0 45.5 -59.3 -42.0 10.8 35.2 24.2 92 127 A L H X S+ 0 0 11 -4,-2.9 4,-1.5 2,-0.2 3,-0.4 0.920 111.1 51.1 -65.7 -43.3 11.1 35.4 28.0 93 128 A L H X S+ 0 0 20 -4,-1.9 4,-3.8 1,-0.2 8,-0.3 0.897 104.8 58.8 -60.6 -35.6 10.3 39.2 28.1 94 129 A N H < S+ 0 0 71 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.833 103.7 51.3 -66.9 -30.0 7.2 38.4 26.0 95 130 A L H < S+ 0 0 117 -4,-1.2 -1,-0.2 -3,-0.4 -2,-0.2 0.865 117.6 39.5 -65.1 -40.6 6.0 36.0 28.8 96 131 A T H < S- 0 0 85 -4,-1.5 -2,-0.2 1,-0.2 -3,-0.1 0.917 138.4 -3.5 -74.4 -50.7 6.5 38.8 31.4 97 132 A S X - 0 0 21 -4,-3.8 4,-2.4 -5,-0.1 -1,-0.2 -0.691 46.5-175.5-155.7 98.5 5.3 41.8 29.3 98 133 A P H > S+ 0 0 59 0, 0.0 4,-2.3 0, 0.0 5,-0.1 0.835 94.4 56.5 -59.6 -34.6 4.1 41.7 25.7 99 134 A E H > S+ 0 0 115 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.946 108.6 43.9 -62.1 -49.7 3.8 45.5 25.9 100 135 A A H > S+ 0 0 5 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.879 113.3 53.5 -64.2 -40.1 7.5 46.0 26.9 101 136 A T H X S+ 0 0 2 -4,-2.4 4,-2.2 -8,-0.3 -1,-0.2 0.936 109.3 48.2 -54.4 -49.1 8.5 43.5 24.2 102 137 A A H X S+ 0 0 37 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.888 109.4 52.5 -64.2 -37.0 6.6 45.5 21.6 103 138 A R H X S+ 0 0 122 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.894 109.8 49.1 -66.5 -39.1 8.2 48.8 22.8 104 139 A V H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 5,-0.2 0.907 112.3 47.4 -62.1 -46.1 11.7 47.2 22.5 105 140 A L H X S+ 0 0 35 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.886 112.2 51.2 -64.5 -39.4 10.9 45.9 19.0 106 141 A E H X S+ 0 0 110 -4,-2.5 4,-2.9 -5,-0.2 -2,-0.2 0.927 110.0 49.1 -60.4 -46.9 9.5 49.4 18.1 107 142 A A H X S+ 0 0 12 -4,-2.6 4,-1.9 2,-0.2 -2,-0.2 0.908 113.8 44.2 -63.9 -45.8 12.7 51.1 19.4 108 143 A V H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 -1,-0.2 0.916 114.1 52.1 -64.3 -38.8 15.1 48.8 17.4 109 144 A T H X S+ 0 0 48 -4,-2.3 4,-2.4 -5,-0.2 -2,-0.2 0.941 107.7 51.2 -62.3 -46.9 12.8 49.2 14.3 110 145 A Q H X S+ 0 0 124 -4,-2.9 4,-0.7 1,-0.2 -1,-0.2 0.919 113.5 44.7 -56.3 -45.5 12.9 53.0 14.6 111 146 A T H >< S+ 0 0 25 -4,-1.9 3,-1.3 1,-0.2 4,-0.4 0.960 113.6 48.9 -62.2 -49.4 16.7 53.0 14.7 112 147 A L H >< S+ 0 0 1 -4,-2.7 3,-1.4 1,-0.3 5,-0.2 0.848 103.8 59.2 -64.7 -35.7 17.2 50.5 11.9 113 148 A T H 3< S+ 0 0 71 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.723 94.9 66.5 -65.3 -22.3 14.8 52.3 9.5 114 149 A Q T << S+ 0 0 144 -3,-1.3 -1,-0.2 -4,-0.7 -2,-0.2 0.612 89.5 84.2 -71.1 -13.7 17.1 55.5 9.8 115 150 A Y S < S- 0 0 33 -3,-1.4 4,-0.2 -4,-0.4 -50,-0.0 -0.543 86.8-120.1 -93.5 158.2 19.9 53.6 8.0 116 151 A P S S+ 0 0 64 0, 0.0 -36,-0.2 0, 0.0 -1,-0.1 0.448 78.2 106.5 -80.8 -3.5 20.3 53.2 4.2 117 152 A F S S- 0 0 10 -5,-0.2 2,-1.5 1,-0.1 -39,-0.2 -0.277 89.0-100.1 -66.2 156.7 20.2 49.4 4.2 118 153 A D E -d 81 0A 48 -38,-2.6 -36,-2.0 -41,-0.6 2,-0.3 -0.685 46.2-154.2 -77.9 86.8 17.0 47.7 2.9 119 154 A F E -d 82 0A 39 -2,-1.5 -36,-0.2 -4,-0.2 3,-0.1 -0.530 17.6-177.1 -74.1 127.0 15.6 47.0 6.4 120 155 A R E - 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0 0 26 -3,-0.9 -105,-0.4 -4,-0.6 2,-0.1 -0.410 69.3-129.2 -66.2 139.4 39.6 23.8 42.7 339 380 A T > - 0 0 35 -107,-0.2 4,-2.4 -2,-0.1 5,-0.2 -0.428 30.0-103.7 -75.8 167.9 39.6 26.5 45.4 340 381 A W H > S+ 0 0 40 -107,-3.4 4,-2.6 1,-0.2 -106,-0.1 0.877 123.0 49.5 -63.9 -39.0 39.1 30.1 44.3 341 382 A T H > S+ 0 0 100 -108,-0.4 4,-2.2 2,-0.2 -1,-0.2 0.920 112.0 49.5 -64.4 -40.5 42.8 30.9 44.7 342 383 A E H > S+ 0 0 92 2,-0.2 4,-0.6 1,-0.2 -2,-0.2 0.899 113.3 45.6 -66.3 -40.3 43.8 27.8 42.6 343 384 A L H >< S+ 0 0 7 -4,-2.4 3,-1.2 1,-0.2 4,-0.4 0.936 112.4 50.3 -70.1 -44.7 41.3 28.7 39.8 344 385 A Q H >< S+ 0 0 61 -4,-2.6 3,-1.8 1,-0.2 -2,-0.2 0.873 101.1 63.8 -59.0 -37.6 42.5 32.3 39.8 345 386 A A H 3< S+ 0 0 85 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.734 101.0 53.8 -57.8 -24.0 46.1 31.1 39.6 346 387 A R T << S+ 0 0 101 -3,-1.2 -1,-0.3 -4,-0.6 -2,-0.2 0.560 104.8 56.1 -85.4 -10.4 45.3 29.6 36.2 347 388 A V < + 0 0 24 -3,-1.8 -1,-0.2 -4,-0.4 -30,-0.0 -0.884 58.2 179.8-131.2 92.4 43.8 32.8 34.7 348 389 A P + 0 0 129 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.768 67.9 48.7 -66.5 -25.4 46.2 35.7 34.7 349 390 A G S S- 0 0 45 1,-0.3 -2,-0.1 2,-0.0 0, 0.0 0.197 108.8 -14.3 -97.1-150.0 43.8 38.1 33.0 350 391 A Q - 0 0 130 1,-0.1 -1,-0.3 4,-0.0 0, 0.0 -0.208 51.3-154.0 -60.6 143.7 40.2 39.2 33.5 351 392 A K > + 0 0 73 -3,-0.1 3,-1.9 2,-0.1 4,-0.4 0.198 42.1 136.9-108.8 10.1 38.2 36.8 35.8 352 393 A T T 3 S+ 0 0 90 1,-0.3 0, 0.0 2,-0.1 0, 0.0 -0.372 80.1 10.5 -64.4 141.7 34.6 37.4 34.6 353 394 A R T >> S+ 0 0 141 1,-0.1 3,-1.4 3,-0.0 4,-0.6 0.212 95.4 115.7 74.4 -7.5 32.8 34.0 34.3 354 395 A L G X4 S+ 0 0 3 -3,-1.9 3,-1.0 1,-0.3 4,-0.4 0.863 71.4 50.7 -63.8 -42.0 35.6 32.2 36.1 355 396 A A G 34 S+ 0 0 7 -4,-0.4 4,-0.3 1,-0.2 -1,-0.3 0.616 109.0 56.8 -68.5 -12.9 33.5 31.1 39.2 356 397 A D G <> S+ 0 0 42 -3,-1.4 4,-2.2 1,-0.1 -1,-0.2 0.556 77.9 86.3 -97.8 -9.8 30.9 29.7 36.8 357 398 A Y H S+ 0 0 8 -4,-0.4 4,-2.7 1,-0.2 -1,-0.2 0.960 111.7 43.0 -52.9 -52.8 32.4 24.3 37.1 359 400 A A H > S+ 0 0 0 -4,-0.3 4,-2.5 -129,-0.3 -1,-0.2 0.877 116.4 47.2 -61.6 -44.3 28.6 24.7 37.1 360 401 A V H X S+ 0 0 3 -4,-2.2 4,-2.7 2,-0.2 -1,-0.2 0.924 112.8 48.8 -66.1 -42.7 28.4 25.1 33.3 361 402 A A H X S+ 0 0 0 -4,-3.2 4,-2.7 2,-0.2 -2,-0.2 0.940 112.7 48.3 -63.6 -44.6 30.7 22.1 32.6 362 403 A M H X S+ 0 0 9 -4,-2.7 4,-2.4 -5,-0.3 5,-0.2 0.919 112.0 49.8 -60.5 -43.7 28.6 20.0 35.0 363 404 A F H X S+ 0 0 1 -4,-2.5 4,-3.4 -5,-0.2 -2,-0.2 0.935 111.2 48.8 -58.6 -47.1 25.4 21.1 33.3 364 405 A I H X S+ 0 0 2 -4,-2.7 4,-2.7 2,-0.2 5,-0.3 0.932 110.6 50.1 -62.1 -45.5 26.9 20.3 29.9 365 406 A H H X S+ 0 0 14 -4,-2.7 4,-2.2 1,-0.2 5,-0.3 0.947 116.1 41.8 -60.5 -44.1 28.0 16.9 30.9 366 407 A Q H X>S+ 0 0 2 -4,-2.4 4,-2.0 2,-0.2 5,-1.8 0.890 111.9 54.8 -68.1 -43.0 24.6 16.1 32.4 367 408 A L H <>S+ 0 0 0 -4,-3.4 5,-2.6 3,-0.2 4,-0.5 0.943 115.3 39.4 -54.8 -50.5 22.6 17.6 29.5 368 409 A L H <5S+ 0 0 0 -4,-2.7 6,-2.9 3,-0.2 -2,-0.2 0.900 126.5 33.1 -66.4 -42.4 24.5 15.4 27.0 369 410 A S H <5S+ 0 0 32 -4,-2.2 -3,-0.2 -5,-0.3 -2,-0.2 0.940 135.6 18.7 -89.8 -48.0 24.6 12.2 29.0 370 411 A R T <5S+ 0 0 99 -4,-2.0 -3,-0.2 -5,-0.3 -2,-0.1 0.760 130.2 43.2 -96.1 -18.9 21.4 12.2 31.0 371 412 A G T - 0 0 72 -2,-0.2 4,-2.8 -50,-0.0 5,-0.2 -0.694 44.9 -79.5-128.0-175.4 26.9 7.5 25.3 376 417 A E H > S+ 0 0 69 -2,-0.2 4,-1.5 1,-0.2 -2,-0.0 0.923 129.4 49.8 -58.6 -37.6 30.6 6.9 24.6 377 418 A R H 4 S+ 0 0 146 1,-0.2 4,-0.3 2,-0.2 -1,-0.2 0.930 117.7 37.0 -65.6 -48.3 29.8 5.7 21.0 378 419 A S H >4 S+ 0 0 6 1,-0.2 3,-1.4 2,-0.2 -1,-0.2 0.847 112.5 59.1 -74.4 -30.7 27.6 8.6 20.0 379 420 A F H >< S+ 0 0 7 -4,-2.8 3,-1.9 1,-0.3 -1,-0.2 0.819 91.8 68.4 -69.1 -29.7 29.7 11.2 21.9 380 421 A R T 3< S+ 0 0 162 -4,-1.5 -1,-0.3 1,-0.3 -2,-0.2 0.728 96.1 57.4 -57.3 -22.3 32.8 10.3 19.8 381 422 A E T < S+ 0 0 74 -3,-1.4 -80,-2.0 -4,-0.3 2,-0.4 0.387 87.0 98.4 -92.0 1.8 30.9 11.9 16.8 382 423 A V E < -j 301 0C 13 -3,-1.9 2,-0.4 -82,-0.2 -80,-0.2 -0.765 51.9-170.1 -94.1 130.5 30.5 15.3 18.5 383 424 A V E -j 302 0C 69 -82,-2.7 -80,-3.0 -2,-0.4 2,-0.7 -0.946 16.6-140.6-118.3 147.6 32.9 18.2 17.7 384 425 A F E +j 303 0C 27 -2,-0.4 2,-0.3 -82,-0.2 -80,-0.2 -0.928 44.3 136.4-107.2 109.1 33.1 21.5 19.6 385 426 A Q - 0 0 102 -82,-1.2 -77,-0.2 -2,-0.7 -80,-0.1 -0.976 38.7-163.8-150.2 152.9 33.7 24.3 17.1 386 427 A K S S+ 0 0 84 -2,-0.3 7,-2.8 -82,-0.2 2,-0.3 0.398 75.1 47.8-119.7 -2.3 32.3 27.8 16.8 387 428 A K E -N 392 0G 114 5,-0.3 2,-0.3 -83,-0.0 5,-0.2 -0.992 52.8-175.3-140.2 144.9 33.4 28.6 13.2 388 429 A A E > S-N 391 0G 9 3,-2.7 3,-1.8 -2,-0.3 -246,-0.1 -0.990 77.4 -6.7-137.6 134.0 33.2 26.9 9.8 389 430 A A T 3 S- 0 0 63 -2,-0.3 -353,-0.3 1,-0.3 -1,-0.1 0.910 129.4 -55.3 49.1 51.3 34.7 28.2 6.5 390 431 A D T 3 S+ 0 0 134 1,-0.1 2,-0.4 -355,-0.1 -1,-0.3 0.635 117.3 112.3 60.0 19.0 35.7 31.6 8.2 391 432 A T E < S-N 388 0G 1 -3,-1.8 -3,-2.7 -356,-0.1 -1,-0.1 -0.977 73.3-113.1-127.1 132.6 32.1 32.1 9.2 392 433 A A E -N 387 0G 30 -2,-0.4 2,-0.5 -5,-0.2 -5,-0.3 -0.375 32.2-125.7 -58.9 133.0 30.6 32.0 12.8 393 434 A V + 0 0 14 -7,-2.8 -88,-0.3 -2,-0.1 2,-0.3 -0.711 62.2 101.1 -86.5 123.9 28.3 29.1 13.4 394 435 A G S S- 0 0 15 -2,-0.5 4,-0.5 -261,-0.2 3,-0.2 -0.921 85.3 -77.5-175.4-170.9 24.9 30.1 14.7 395 436 A W S > S+ 0 0 5 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.641 104.0 87.1 -77.9 -19.8 21.4 30.6 13.3 396 437 A A H > S+ 0 0 1 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.888 88.8 44.9 -53.8 -47.7 22.1 34.0 11.6 397 438 A L H > S+ 0 0 1 -5,-0.3 4,-3.2 -3,-0.2 5,-0.2 0.964 114.4 48.6 -63.8 -48.8 23.4 32.8 8.2 398 439 A G H > S+ 0 0 1 -4,-0.5 4,-2.3 -265,-0.4 -1,-0.2 0.897 111.7 51.6 -58.3 -39.5 20.6 30.1 7.8 399 440 A Y H X S+ 0 0 17 -4,-2.6 4,-2.8 2,-0.2 5,-0.2 0.949 111.5 46.0 -61.1 -47.3 18.0 32.8 8.7 400 441 A M H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 6,-0.2 0.911 110.7 53.7 -63.9 -41.3 19.4 35.2 6.1 401 442 A L H <>S+ 0 0 0 -4,-3.2 5,-2.7 1,-0.2 6,-0.6 0.907 112.6 44.5 -58.7 -43.9 19.5 32.4 3.5 402 443 A N H ><5S+ 0 0 93 -4,-2.3 3,-1.3 -5,-0.2 -2,-0.2 0.955 116.0 43.9 -65.5 -51.3 15.8 31.6 4.1 403 444 A L H 3<5S+ 0 0 76 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.757 116.8 46.4 -71.7 -24.2 14.6 35.2 4.1 404 445 A T T 3<5S- 0 0 40 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.398 108.7-126.4 -93.3 -0.2 16.7 36.2 1.0 405 446 A N T < 5 + 0 0 128 -3,-1.3 -3,-0.2 -4,-0.2 -4,-0.1 0.871 60.7 144.4 55.9 44.9 15.5 33.0 -0.7 406 447 A L < + 0 0 2 -5,-2.7 -4,-0.1 -6,-0.2 -5,-0.1 0.611 51.0 69.2 -92.9 -12.6 19.1 31.9 -1.4 407 448 A I S S- 0 0 26 -6,-0.6 2,-0.1 -5,-0.1 -1,-0.1 -0.924 79.2-143.2-104.4 115.1 18.6 28.1 -1.0 408 449 A P - 0 0 28 0, 0.0 -214,-2.7 0, 0.0 -213,-0.2 -0.453 9.8-141.1 -73.4 143.8 16.5 26.7 -3.9 409 450 A A S S+ 0 0 49 -216,-0.2 -214,-3.0 -215,-0.2 2,-0.3 0.852 91.8 22.7 -67.0 -36.1 14.1 23.9 -3.0 410 451 A D S S- 0 0 67 -216,-0.3 -1,-0.2 -215,-0.1 -216,-0.1 -0.938 89.0-106.1-128.6 152.2 15.1 22.3 -6.4 411 452 A L > - 0 0 43 -2,-0.3 3,-2.2 1,-0.1 -2,-0.0 -0.368 59.0 -76.2 -67.2 155.6 18.1 22.6 -8.7 412 453 A P G > S- 0 0 118 0, 0.0 3,-2.3 0, 0.0 4,-0.2 -0.332 119.3 -1.2 -56.8 134.8 17.6 24.6 -11.9 413 454 A G G > S- 0 0 72 1,-0.3 3,-1.6 2,-0.2 4,-0.2 0.673 120.0 -81.6 54.8 22.8 15.6 22.5 -14.5 414 455 A L G X >S- 0 0 81 -3,-2.2 3,-2.0 1,-0.3 5,-0.5 0.721 73.8 -76.7 54.7 25.2 15.6 19.7 -11.8 415 456 A R G X 5S- 0 0 106 -3,-2.3 3,-2.3 1,-0.3 -1,-0.3 0.897 82.7 -64.1 51.1 42.1 19.1 18.9 -13.1 416 457 A K G < 5S- 0 0 206 -3,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.663 88.7 -71.6 59.0 16.6 17.4 17.3 -16.1 417 458 A G G X 5S+ 0 0 21 -3,-2.0 3,-1.8 -4,-0.2 -1,-0.3 0.564 98.2 135.5 77.7 8.6 16.0 14.8 -13.5 418 459 A T T < 5 + 0 0 62 -3,-2.3 -3,-0.1 1,-0.3 -2,-0.1 0.589 68.5 52.9 -68.0 -14.8 19.4 13.1 -13.1 419 460 A H T 3 < 0 0 33 -5,-0.5 -1,-0.3 -4,-0.1 -4,-0.1 0.299 360.0 360.0 -97.7 8.2 19.0 13.0 -9.2 420 461 A F < 0 0 219 -3,-1.8 -225,-0.0 -6,-0.1 -6,-0.0 -0.220 360.0 360.0 -64.9 360.0 15.6 11.2 -9.4