==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-MAR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 20-DEC-10 2Y3A . COMPND 2 MOLECULE: PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CA . SOURCE 2 ORGANISM_SCIENTIFIC: MUS MUSCULUS; . AUTHOR X.ZHANG,O.VADAS,O.PERISIC,R.L.WILLIAMS . 1212 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 58820.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 809 66.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 1.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 112 9.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 75 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 151 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 418 34.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 0.5 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 5 1 2 2 4 5 5 1 1 2 0 2 0 3 0 0 1 0 0 2 0 0 0 1 0 0 2 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 9 7 4 2 4 2 1 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 . 1 2 2 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 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 13 A A 0 0 142 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -19.8 8.2 -46.6 23.4 2 14 A V + 0 0 90 1,-0.2 2,-0.3 0, 0.0 0, 0.0 0.561 360.0 12.1 -83.2 -11.1 11.6 -48.3 23.6 3 15 A D S S- 0 0 51 85,-0.0 2,-0.9 0, 0.0 3,-0.4 -0.946 83.2-107.8-164.2 146.0 13.1 -44.8 24.5 4 16 A S S S+ 0 0 66 -2,-0.3 81,-0.1 82,-0.3 3,-0.0 -0.753 80.4 102.6 -85.4 99.0 11.8 -41.4 25.6 5 17 A Q + 0 0 83 -2,-0.9 -1,-0.2 80,-0.0 2,-0.2 0.257 52.1 103.4-154.1 -7.9 12.3 -39.2 22.5 6 18 A I S S- 0 0 118 -3,-0.4 2,-0.1 1,-0.1 636,-0.0 -0.521 91.9 -56.7 -86.9 156.8 8.7 -38.9 20.9 7 19 A A S S+ 0 0 87 -2,-0.2 2,-0.3 -3,-0.0 -1,-0.1 -0.037 84.0 131.1 -36.9 91.0 6.2 -35.9 21.1 8 20 A S - 0 0 74 -2,-0.1 2,-0.4 -3,-0.1 -4,-0.0 -0.970 33.6-167.6-151.1 133.9 5.9 -35.4 25.0 9 21 A D + 0 0 140 -2,-0.3 2,-0.3 21,-0.0 -2,-0.0 -0.991 45.1 45.6-133.9 126.5 6.1 -32.2 27.2 10 22 A G S S- 0 0 39 -2,-0.4 20,-2.2 18,-0.0 21,-0.3 -0.969 83.5 -32.1 149.3-157.4 6.3 -32.0 31.0 11 23 A A E -A 29 0A 52 -2,-0.3 2,-0.4 18,-0.3 16,-0.1 -0.562 47.7-138.9 -96.0 158.3 8.1 -33.5 34.0 12 24 A I E -A 28 0A 43 16,-4.3 16,-3.0 -2,-0.2 2,-0.9 -0.967 14.1-124.1-126.6 140.0 9.4 -37.1 34.6 13 25 A S E -A 27 0A 45 -2,-0.4 2,-0.3 14,-0.3 14,-0.3 -0.692 40.0-179.8 -82.7 99.8 9.4 -39.5 37.6 14 26 A V E -A 26 0A 0 12,-2.6 12,-2.0 -2,-0.9 2,-0.3 -0.781 24.6-129.3-109.3 148.5 13.1 -40.4 38.2 15 27 A D E -A 25 0A 0 -2,-0.3 76,-2.3 10,-0.2 2,-0.6 -0.769 15.2-155.7 -94.9 135.8 14.6 -42.7 40.8 16 28 A F E -Ab 24 91A 0 8,-1.8 2,-0.9 -2,-0.3 8,-0.8 -0.924 2.2-161.9-122.8 104.5 17.6 -41.4 42.8 17 29 A L E -Ab 23 92A 0 74,-1.7 76,-1.2 -2,-0.6 6,-0.2 -0.764 15.7-158.0 -89.0 97.7 19.8 -44.1 44.2 18 30 A L > - 0 0 0 4,-1.9 3,-1.4 -2,-0.9 1015,-0.1 -0.147 29.7-110.2 -72.8 164.9 21.9 -42.6 47.1 19 31 A P T 3 S+ 0 0 48 0, 0.0 1017,-0.1 0, 0.0 -1,-0.1 0.718 121.8 53.9 -68.9 -17.1 25.3 -43.9 48.4 20 32 A T T 3 S- 0 0 8 2,-0.1 3,-0.1 1015,-0.1 -2,-0.1 0.099 125.4-103.9 -99.0 16.4 23.4 -44.9 51.6 21 33 A G < + 0 0 1 -3,-1.4 2,-0.8 1,-0.2 1012,-0.1 0.582 67.0 158.3 68.2 14.3 20.9 -46.9 49.6 22 34 A I - 0 0 3 28,-0.1 -4,-1.9 26,-0.1 2,-0.4 -0.609 28.5-155.1 -74.6 109.7 18.2 -44.1 50.0 23 35 A Y E +A 17 0A 5 -2,-0.8 2,-0.4 1031,-0.2 -6,-0.2 -0.709 18.3 174.2 -83.5 131.5 15.7 -44.6 47.2 24 36 A I E -A 16 0A 0 -8,-0.8 -8,-1.8 -2,-0.4 2,-0.4 -0.972 17.4-158.0-142.8 125.7 13.9 -41.3 46.3 25 37 A Q E +A 15 0A 52 -2,-0.4 2,-0.3 -10,-0.2 -10,-0.2 -0.883 20.0 171.5-105.2 134.7 11.4 -40.8 43.4 26 38 A L E -A 14 0A 22 -12,-2.0 -12,-2.6 -2,-0.4 2,-0.5 -0.987 35.9-124.1-144.8 139.3 10.9 -37.2 42.2 27 39 A E E +A 13 0A 124 -2,-0.3 -14,-0.3 -14,-0.3 -16,-0.0 -0.734 40.4 176.3 -82.8 117.8 9.0 -35.7 39.2 28 40 A V E -A 12 0A 0 -16,-3.0 -16,-4.3 -2,-0.5 4,-0.1 -0.984 37.3 -93.4-127.0 137.8 11.7 -33.6 37.4 29 41 A P E > -A 11 0A 42 0, 0.0 3,-1.2 0, 0.0 -18,-0.3 -0.248 30.9-129.5 -56.8 138.3 11.3 -31.6 34.1 30 42 A R T 3 S+ 0 0 53 -20,-2.2 52,-1.3 1,-0.3 51,-0.3 0.925 105.1 41.6 -52.5 -56.0 12.3 -33.6 31.0 31 43 A E T 3 S+ 0 0 101 -21,-0.3 -1,-0.3 50,-0.2 2,-0.2 -0.101 88.7 137.0 -88.4 37.2 14.6 -30.9 29.5 32 44 A A < - 0 0 8 -3,-1.2 49,-1.9 -2,-0.3 2,-0.1 -0.597 62.5-105.0 -87.0 145.6 16.2 -29.9 32.8 33 45 A T B >> -E 80 0B 59 -2,-0.2 4,-1.8 47,-0.2 3,-0.6 -0.460 27.2-125.9 -63.4 135.3 20.0 -29.3 33.4 34 46 A I H 3> S+ 0 0 1 45,-2.5 4,-2.1 1,-0.2 44,-0.2 0.760 114.1 52.7 -56.9 -22.9 21.6 -32.3 35.2 35 47 A S H 3> S+ 0 0 34 42,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.870 105.3 54.2 -76.4 -38.4 22.9 -29.8 37.8 36 48 A Y H <> S+ 0 0 108 -3,-0.6 4,-2.3 41,-0.3 -2,-0.2 0.832 111.6 45.2 -61.7 -38.1 19.4 -28.4 38.3 37 49 A I H X S+ 0 0 0 -4,-1.8 4,-2.9 2,-0.2 5,-0.3 0.935 110.4 52.6 -71.0 -48.7 18.2 -32.0 39.0 38 50 A K H X S+ 0 0 1 -4,-2.1 4,-1.6 1,-0.2 -2,-0.2 0.877 115.2 43.0 -53.4 -39.7 21.2 -32.6 41.3 39 51 A Q H X S+ 0 0 115 -4,-2.4 4,-1.2 2,-0.2 -1,-0.2 0.911 112.7 53.2 -71.0 -44.4 20.2 -29.4 43.2 40 52 A M H >X S+ 0 0 38 -4,-2.3 3,-1.5 2,-0.2 4,-1.0 0.958 109.5 46.6 -55.1 -59.6 16.5 -30.4 43.0 41 53 A L H 3X S+ 0 0 0 -4,-2.9 4,-1.3 1,-0.3 3,-0.2 0.887 106.8 61.1 -47.4 -49.4 17.1 -33.9 44.6 42 54 A W H 3< S+ 0 0 49 -4,-1.6 4,-0.3 -5,-0.3 -1,-0.3 0.746 94.7 62.3 -53.0 -31.7 19.3 -32.2 47.3 43 55 A K H X< S+ 0 0 131 -3,-1.5 3,-0.7 -4,-1.2 -1,-0.2 0.988 112.4 34.8 -58.8 -57.0 16.3 -30.1 48.4 44 56 A Q H >< S+ 0 0 78 -4,-1.0 3,-1.6 -3,-0.2 4,-0.4 0.618 87.4 101.8 -75.5 -11.5 14.4 -33.2 49.5 45 57 A V G >< S+ 0 0 11 -4,-1.3 3,-0.5 1,-0.3 -1,-0.2 0.725 83.8 50.1 -40.5 -35.4 17.4 -35.3 50.7 46 58 A H G < S+ 0 0 107 -3,-0.7 -1,-0.3 -4,-0.3 5,-0.2 0.729 92.5 68.6 -82.0 -27.9 16.6 -34.5 54.3 47 59 A N G < S+ 0 0 77 -3,-1.6 -1,-0.2 -4,-0.2 -2,-0.2 0.462 100.1 68.5 -70.8 2.5 12.9 -35.4 54.3 48 60 A Y S X S- 0 0 42 -3,-0.5 3,-0.8 -4,-0.4 1003,-0.1 -0.920 98.5 -96.2-120.4 144.3 14.4 -39.0 53.9 49 61 A P T 3 S+ 0 0 7 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.065 102.7 34.5 -60.3 162.4 16.4 -40.9 56.6 50 62 A M T > + 0 0 21 1,-0.1 3,-2.5 -4,-0.1 4,-0.3 0.394 67.7 150.9 73.1 4.1 20.2 -41.0 56.7 51 63 A F T < + 0 0 91 -3,-0.8 -1,-0.1 1,-0.3 -5,-0.1 0.418 66.7 57.4 -38.0 -13.8 20.5 -37.2 55.4 52 64 A N T 3 S+ 0 0 145 1,-0.1 -1,-0.3 -6,-0.1 -6,-0.0 0.652 86.5 68.0-103.9 -19.5 23.7 -36.8 57.4 53 65 A L S < S+ 0 0 86 -3,-2.5 2,-0.2 -33,-0.0 -2,-0.2 0.459 88.0 94.3 -78.5 -1.2 26.0 -39.6 56.0 54 66 A L - 0 0 20 -4,-0.3 2,-0.1 1,-0.1 3,-0.1 -0.622 68.1-143.8 -88.0 150.7 26.0 -37.5 52.7 55 67 A M - 0 0 123 1,-0.2 -1,-0.1 -2,-0.2 2,-0.1 -0.160 45.9 -62.5 -96.0-169.0 28.6 -35.0 51.8 56 68 A D > - 0 0 93 -2,-0.1 3,-1.5 1,-0.1 4,-0.4 -0.362 52.3-101.9 -75.7 165.6 27.8 -31.7 49.9 57 69 A I G > S+ 0 0 43 1,-0.3 3,-2.8 2,-0.2 2,-0.2 0.934 117.6 62.1 -45.2 -56.2 26.3 -31.7 46.4 58 70 A D G 3 S+ 0 0 109 1,-0.3 -1,-0.3 37,-0.1 3,-0.1 0.234 96.2 57.0 -63.5 10.7 29.8 -30.8 44.8 59 71 A S G < S+ 0 0 25 -3,-1.5 37,-2.8 -2,-0.2 38,-0.7 0.460 104.6 65.0-114.8 -8.6 31.4 -34.0 46.0 60 72 A Y E < -C 95 0A 12 -3,-2.8 2,-0.3 -4,-0.4 35,-0.3 -0.886 57.3-175.7-118.0 148.4 28.8 -36.2 44.2 61 73 A M E -C 94 0A 1 33,-3.0 33,-2.4 -2,-0.3 14,-0.1 -0.995 28.0-109.5-143.1 144.6 27.8 -36.8 40.5 62 74 A F E -C 93 0A 0 12,-0.3 12,-2.0 -2,-0.3 2,-0.3 -0.256 27.6-168.6 -70.0 158.0 25.0 -38.8 38.8 63 75 A A E +CD 92 73A 0 29,-0.8 29,-1.9 10,-0.2 2,-0.3 -0.943 11.2 171.2-144.2 149.7 25.6 -42.0 36.8 64 76 A C E - D 0 72A 5 8,-1.1 8,-2.6 -2,-0.3 2,-0.5 -0.926 36.9 -98.4-151.2 177.4 23.2 -43.9 34.6 65 77 A V E - D 0 71A 1 25,-0.4 22,-2.1 23,-0.3 23,-0.4 -0.927 43.5-136.6-104.3 119.2 22.6 -46.7 32.0 66 78 A N B -F 86 0C 24 4,-3.4 19,-0.0 2,-0.5 22,-0.0 -0.170 31.5 -96.9 -74.3 171.1 22.6 -45.4 28.4 67 79 A Q S S+ 0 0 36 18,-0.6 2,-0.5 2,-0.1 951,-0.2 0.684 129.0 57.3 -56.9 -15.5 20.2 -46.4 25.6 68 80 A T S S- 0 0 57 2,-0.1 2,-3.1 950,-0.1 -2,-0.5 -0.990 119.8-104.3-114.2 114.8 23.2 -48.7 24.9 69 81 A A S S+ 0 0 5 -2,-0.5 2,-0.2 945,-0.4 -2,-0.1 0.297 79.4 134.2 -27.0 3.5 23.6 -50.8 28.2 70 82 A V - 0 0 9 -2,-3.1 -4,-3.4 39,-0.1 2,-1.0 -0.424 62.8-124.0 -71.9 131.8 26.7 -48.5 29.1 71 83 A Y E -D 65 0A 67 -6,-0.2 2,-0.8 -2,-0.2 -6,-0.3 -0.682 31.3-157.4 -80.3 98.1 27.1 -47.1 32.7 72 84 A E E -D 64 0A 14 -8,-2.6 -8,-1.1 -2,-1.0 2,-0.6 -0.758 7.3-157.7 -85.8 99.0 27.4 -43.3 31.9 73 85 A E E -D 63 0A 13 -2,-0.8 2,-1.1 -10,-0.2 -10,-0.2 -0.689 15.7-147.1 -78.4 114.3 29.2 -41.2 34.6 74 86 A L + 0 0 1 -12,-2.0 -12,-0.3 -2,-0.6 -1,-0.1 -0.732 35.6 157.5 -93.8 90.1 27.9 -37.7 34.0 75 87 A E + 0 0 61 -2,-1.1 2,-1.7 1,-0.2 -1,-0.2 0.933 60.4 79.7 -73.7 -47.0 30.7 -35.3 34.9 76 88 A D > - 0 0 82 -3,-0.2 3,-1.8 1,-0.2 -42,-0.2 -0.435 61.5-174.4 -68.0 86.8 29.3 -32.5 32.7 77 89 A E T 3 S+ 0 0 24 -2,-1.7 -42,-2.0 1,-0.3 -41,-0.3 0.471 74.0 73.0 -61.8 -0.2 26.5 -31.2 35.0 78 90 A T T 3 S+ 0 0 101 -44,-0.2 -1,-0.3 -45,-0.1 2,-0.2 0.527 70.2 105.9 -94.4 -9.1 25.3 -28.9 32.1 79 91 A R S < S- 0 0 45 -3,-1.8 -45,-2.5 -46,-0.1 -44,-0.1 -0.507 75.4-114.1 -74.8 139.0 23.8 -31.6 29.9 80 92 A R B -E 33 0B 42 -47,-0.2 4,-0.3 -2,-0.2 -47,-0.2 -0.364 23.0-119.6 -68.4 152.2 19.9 -31.8 29.7 81 93 A L S > S+ 0 0 13 -49,-1.9 3,-1.9 -51,-0.3 -50,-0.2 0.983 118.4 43.6 -56.6 -54.8 18.4 -35.0 31.1 82 94 A C G > S+ 0 0 31 -52,-1.3 3,-1.1 1,-0.3 -1,-0.2 0.716 104.1 65.7 -60.0 -28.4 16.9 -35.9 27.7 83 95 A D G 3 S+ 0 0 25 1,-0.3 -1,-0.3 2,-0.0 -2,-0.2 0.471 111.1 37.4 -72.9 -6.5 20.3 -34.9 26.0 84 96 A V G < S- 0 0 3 -3,-1.9 -1,-0.3 -4,-0.3 -2,-0.1 -0.370 94.6-161.0-139.9 48.9 21.7 -37.9 27.9 85 97 A R < - 0 0 37 -3,-1.1 -18,-0.6 1,-0.1 2,-0.3 -0.131 4.6-152.4 -37.3 96.1 18.6 -40.1 27.5 86 98 A P B -F 66 0C 15 0, 0.0 -82,-0.3 0, 0.0 -20,-0.2 -0.646 17.5-128.3 -80.1 138.1 19.0 -42.8 30.2 87 99 A F S S+ 0 0 20 -22,-2.1 -83,-0.1 -2,-0.3 -21,-0.1 0.919 98.1 25.8 -49.7 -48.4 17.3 -46.1 29.2 88 100 A L S S- 0 0 23 -23,-0.4 -23,-0.3 2,-0.2 -1,-0.1 -0.903 93.5-112.1-116.5 144.0 15.4 -46.2 32.5 89 101 A P S S+ 0 0 43 0, 0.0 -75,-0.1 0, 0.0 -1,-0.1 0.713 79.3 119.0 -46.2 -26.1 14.6 -43.0 34.5 90 102 A V - 0 0 4 -76,-0.2 -25,-0.4 -77,-0.1 2,-0.4 -0.064 40.8-173.9 -51.2 132.8 17.1 -44.1 37.3 91 103 A L E -b 16 0A 0 -76,-2.3 -74,-1.7 -27,-0.1 2,-0.7 -0.984 14.6-149.0-133.1 115.6 20.2 -42.0 38.4 92 104 A K E -bC 17 63A 27 -29,-1.9 -29,-0.8 -2,-0.4 2,-0.5 -0.803 15.7-140.6 -87.4 109.7 22.7 -43.4 40.9 93 105 A L E + C 0 62A 3 -76,-1.2 2,-0.3 -2,-0.7 -31,-0.2 -0.664 32.6 174.9 -73.5 117.3 24.3 -40.5 42.8 94 106 A V E - C 0 61A 20 -33,-2.4 -33,-3.0 -2,-0.5 2,-0.3 -0.751 38.9 -83.9-118.9 164.8 28.0 -41.5 43.1 95 107 A T E - C 0 60A 57 -35,-0.3 3,-0.4 -2,-0.3 -35,-0.3 -0.602 30.5-134.1 -74.6 135.9 30.9 -39.5 44.6 96 108 A R S S+ 0 0 119 -37,-2.8 2,-2.0 -2,-0.3 -36,-0.2 0.923 103.5 63.3 -54.1 -46.0 32.6 -37.1 42.0 97 109 A S + 0 0 77 -38,-0.7 2,-1.2 1,-0.1 -1,-0.3 -0.305 61.1 140.5 -81.0 56.0 36.0 -38.4 43.1 98 110 A C + 0 0 29 -2,-2.0 4,-0.2 -3,-0.4 3,-0.2 -0.728 22.5 164.2 -95.5 77.5 35.3 -42.0 41.9 99 111 A D + 0 0 103 -2,-1.2 2,-0.5 1,-0.2 181,-0.2 0.310 24.4 123.4 -85.2 7.6 38.9 -42.3 40.6 100 112 A P S S- 0 0 65 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.362 82.7-113.0 -56.9 9.6 39.5 -46.2 40.0 101 113 A A S S+ 0 0 18 -2,-0.5 -2,-0.1 -3,-0.2 177,-0.0 0.884 105.3 98.3 53.9 39.8 40.4 -45.6 36.3 102 114 A E + 0 0 125 -4,-0.2 4,-0.3 2,-0.1 -1,-0.1 0.042 70.0 68.3-128.4 -4.1 37.1 -47.5 35.6 103 115 A K S > S+ 0 0 43 2,-0.2 4,-2.1 3,-0.1 -30,-0.1 0.657 101.0 48.2 -82.8 -29.6 35.8 -43.9 35.1 104 116 A L H > S+ 0 0 36 2,-0.2 4,-1.9 1,-0.2 -2,-0.1 0.873 108.2 51.5 -73.0 -46.9 38.2 -44.2 32.1 105 117 A D H > S+ 0 0 48 2,-0.2 4,-1.6 3,-0.1 11,-0.4 0.747 111.1 49.2 -67.6 -19.9 36.6 -47.5 31.2 106 118 A S H > S+ 0 0 10 -4,-0.3 4,-2.2 2,-0.2 -2,-0.2 0.985 108.6 51.5 -72.4 -68.1 33.2 -45.7 31.4 107 119 A K H X S+ 0 0 87 -4,-2.1 4,-1.6 1,-0.2 -2,-0.2 0.656 114.1 46.9 -35.4 -38.7 34.4 -42.8 29.2 108 120 A I H X S+ 0 0 0 -4,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.984 110.1 47.3 -74.9 -61.9 35.6 -45.4 26.6 109 121 A G H X>S+ 0 0 0 -4,-1.6 4,-3.0 1,-0.2 5,-1.5 0.805 112.7 53.7 -47.0 -40.3 32.5 -47.7 26.5 110 122 A V H <5S+ 0 0 47 -4,-2.2 -1,-0.2 2,-0.2 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1,-0.2 4,-0.2 0.962 114.4 46.1 -65.2 -58.2 55.4 -67.0 -22.6 455 532 A L H >X S+ 0 0 12 -4,-2.6 4,-3.5 1,-0.3 3,-1.6 0.785 102.6 63.8 -62.5 -24.7 54.9 -66.1 -18.9 456 533 A K H 3< S+ 0 0 119 -4,-1.0 -1,-0.3 -5,-0.5 -2,-0.2 0.910 104.6 50.1 -61.9 -34.6 54.4 -62.4 -19.8 457 534 A E T << S+ 0 0 134 -3,-1.0 -1,-0.3 -4,-0.9 -2,-0.2 0.480 120.6 35.3 -77.2 -7.1 51.3 -63.7 -21.7 458 535 A I T X4 S+ 0 0 40 -3,-1.6 2,-1.6 -4,-0.2 3,-0.8 0.774 110.8 56.6-108.4 -55.5 50.2 -65.6 -18.5 459 536 A L T 3< S+ 0 0 12 -4,-3.5 -2,-0.1 1,-0.2 -3,-0.1 -0.221 100.4 64.4 -77.2 43.5 51.3 -63.3 -15.6 460 537 A D T 3 + 0 0 84 -2,-1.6 -1,-0.2 -3,-0.1 -3,-0.1 0.593 65.1 111.9-129.0 -45.1 49.2 -60.4 -16.9 461 538 A R S < S- 0 0 109 -3,-0.8 6,-0.1 -4,-0.1 487,-0.1 -0.155 80.7 -90.4 -47.1 114.2 45.5 -61.5 -16.8 462 539 A D > - 0 0 8 485,-0.1 3,-2.1 1,-0.1 -1,-0.1 0.290 35.4-103.7 -25.8 140.4 43.6 -59.4 -14.1 463 540 A P T 3 S+ 0 0 18 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.713 120.8 53.9 -42.4 -36.1 43.3 -60.6 -10.4 464 541 A L T 3 S+ 0 0 48 2,-0.1 2,-0.5 474,-0.1 -2,-0.1 0.771 88.7 91.8 -72.4 -28.0 39.6 -61.8 -10.9 465 542 A S S < S- 0 0 47 -3,-2.1 2,-0.5 1,-0.0 0, 0.0 -0.594 72.5-147.9 -73.1 116.2 40.7 -64.0 -13.8 466 543 A Q - 0 0 173 -2,-0.5 -2,-0.1 1,-0.1 -4,-0.1 -0.827 13.1-123.7 -95.4 122.6 41.5 -67.5 -12.4 467 544 A L - 0 0 37 -2,-0.5 2,-0.4 -6,-0.1 -1,-0.1 -0.112 18.8-118.8 -58.7 154.9 44.3 -69.6 -14.2 468 545 A C >> - 0 0 46 1,-0.0 3,-2.9 4,-0.0 4,-0.8 -0.861 35.6 -99.9-104.5 130.0 43.8 -73.1 -15.6 469 546 A E H 3> S+ 0 0 116 -2,-0.4 4,-2.1 1,-0.3 5,-0.1 0.505 119.1 54.1 -8.2 -55.0 45.9 -76.0 -14.1 470 547 A N H 3> S+ 0 0 91 2,-0.2 4,-1.9 1,-0.2 -1,-0.3 0.841 109.7 48.2 -61.6 -39.0 48.5 -76.1 -17.0 471 548 A E H <> S+ 0 0 44 -3,-2.9 4,-2.6 2,-0.2 -2,-0.2 0.973 110.1 52.8 -64.0 -52.5 49.3 -72.4 -16.5 472 549 A M H X S+ 0 0 58 -4,-0.8 4,-2.1 1,-0.2 -2,-0.2 0.836 107.7 52.8 -48.3 -45.8 49.6 -73.0 -12.7 473 550 A D H X S+ 0 0 105 -4,-2.1 4,-2.8 2,-0.2 -1,-0.2 0.945 111.1 43.6 -58.8 -53.7 52.1 -75.8 -13.4 474 551 A L H X S+ 0 0 84 -4,-1.9 4,-3.3 2,-0.2 -2,-0.2 0.847 110.1 57.2 -61.1 -39.8 54.4 -73.6 -15.5 475 552 A I H < S+ 0 0 6 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.915 114.6 38.2 -58.4 -44.3 54.1 -70.8 -13.0 476 553 A W H >< S+ 0 0 40 -4,-2.1 3,-1.0 -5,-0.2 -2,-0.2 0.861 116.4 52.9 -73.3 -39.5 55.4 -73.1 -10.3 477 554 A T H 3< S+ 0 0 94 -4,-2.8 3,-0.5 1,-0.2 -2,-0.2 0.994 120.0 32.0 -58.5 -59.7 57.9 -74.8 -12.7 478 555 A L T 3X S+ 0 0 21 -4,-3.3 4,-2.1 1,-0.2 3,-0.4 0.060 85.4 127.2 -87.4 26.7 59.5 -71.5 -13.8 479 556 A R H <> S+ 0 0 52 -3,-1.0 4,-1.5 1,-0.2 -1,-0.2 0.751 70.4 49.0 -53.9 -37.2 58.9 -69.9 -10.3 480 557 A Q H > S+ 0 0 65 -3,-0.5 4,-1.0 2,-0.2 -1,-0.2 0.864 109.5 52.9 -74.5 -37.0 62.5 -68.8 -9.8 481 558 A D H >> S+ 0 0 46 -3,-0.4 3,-0.9 2,-0.2 4,-0.9 0.950 110.5 45.4 -64.2 -49.6 62.7 -67.2 -13.3 482 559 A C H >X S+ 0 0 2 -4,-2.1 4,-3.0 1,-0.3 3,-0.6 0.849 104.5 63.0 -65.8 -30.2 59.6 -65.1 -12.7 483 560 A R H 3< S+ 0 0 41 -4,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.846 108.8 43.8 -56.5 -36.2 60.8 -64.1 -9.2 484 561 A E H << S+ 0 0 112 -4,-1.0 -1,-0.2 -3,-0.9 -2,-0.2 0.620 132.3 17.0 -83.7 -22.6 63.8 -62.4 -11.1 485 562 A N H << S+ 0 0 78 -4,-0.9 -2,-0.2 -3,-0.6 -3,-0.2 0.655 131.8 36.4-123.9 -31.2 61.8 -60.7 -13.9 486 563 A F >< + 0 0 17 -4,-3.0 3,-1.4 -5,-0.2 -1,-0.1 -0.714 58.8 157.6-122.3 70.1 58.2 -60.6 -12.9 487 564 A P G > S+ 0 0 43 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 0.895 73.4 66.3 -64.5 -29.7 58.2 -60.0 -9.1 488 565 A Q G 3 S+ 0 0 92 1,-0.3 4,-0.2 -3,-0.1 -5,-0.1 0.395 85.4 75.7 -68.6 -0.2 54.6 -58.6 -9.4 489 566 A S G X> + 0 0 2 -3,-1.4 4,-2.3 -7,-0.2 3,-1.1 0.502 60.2 97.6 -92.4 -10.1 53.5 -62.1 -10.4 490 567 A L H <> S+ 0 0 8 -3,-1.6 4,-3.9 1,-0.3 5,-0.3 0.900 77.3 62.1 -52.0 -38.9 53.6 -63.6 -6.8 491 568 A P H 34 S+ 0 0 2 0, 0.0 4,-0.3 0, 0.0 -1,-0.3 0.879 110.6 40.5 -49.5 -42.0 49.8 -63.0 -6.5 492 569 A K H X> S+ 0 0 25 -3,-1.1 3,-1.5 1,-0.2 4,-0.6 0.962 117.9 47.2 -70.0 -50.0 49.4 -65.4 -9.5 493 570 A L H >X S+ 0 0 0 -4,-2.3 3,-1.3 1,-0.3 4,-0.9 0.851 102.4 62.8 -57.6 -43.6 52.1 -67.8 -8.2 494 571 A L H 3< S+ 0 0 6 -4,-3.9 -1,-0.3 1,-0.3 -2,-0.2 0.620 109.8 42.6 -60.1 -14.9 50.7 -67.9 -4.6 495 572 A L H <4 S+ 0 0 58 -3,-1.5 -1,-0.3 -4,-0.3 -2,-0.2 0.515 97.1 78.6-106.1 -11.6 47.5 -69.5 -6.2 496 573 A S H << S+ 0 0 8 -3,-1.3 2,-0.2 -4,-0.6 -2,-0.2 0.947 84.6 63.7 -62.2 -55.3 49.4 -71.9 -8.6 497 574 A I S < S- 0 0 19 -4,-0.9 2,-0.2 1,-0.1 -24,-0.0 -0.474 88.9-117.8 -74.4 140.9 50.3 -74.6 -6.0 498 575 A K > - 0 0 105 -2,-0.2 3,-0.7 1,-0.1 7,-0.1 -0.576 15.1-142.0 -73.7 136.6 47.6 -76.6 -4.2 499 576 A W T 3 S+ 0 0 16 -2,-0.2 -1,-0.1 1,-0.2 -179,-0.1 0.462 79.5 101.4 -81.9 5.3 47.9 -75.8 -0.4 500 577 A N T 3 S+ 0 0 31 -181,-0.1 2,-0.3 -150,-0.1 -1,-0.2 0.694 78.4 45.8 -57.7 -33.5 47.0 -79.5 0.2 501 578 A K <> - 0 0 84 -3,-0.7 4,-1.0 1,-0.1 3,-0.1 -0.905 69.6-140.5-122.5 149.6 50.6 -80.7 0.9 502 579 A L H > S+ 0 0 20 -2,-0.3 4,-2.9 2,-0.2 5,-0.2 0.749 91.4 70.1 -75.3 -30.1 53.4 -79.2 3.1 503 580 A E H > S+ 0 0 99 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.894 107.6 37.5 -54.1 -49.5 56.4 -79.8 0.7 504 581 A D H > S+ 0 0 23 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.898 114.2 57.1 -68.3 -45.1 55.3 -77.2 -1.8 505 582 A V H X S+ 0 0 18 -4,-1.0 4,-2.9 2,-0.2 5,-0.2 0.911 106.3 49.7 -52.5 -50.9 54.1 -74.9 1.0 506 583 A A H X S+ 0 0 2 -4,-2.9 4,-2.1 1,-0.2 -64,-0.2 0.926 113.2 45.2 -54.4 -52.9 57.6 -74.9 2.6 507 584 A Q H X S+ 0 0 34 -4,-1.5 4,-1.6 1,-0.2 -1,-0.2 0.826 113.7 51.9 -60.2 -37.3 59.2 -74.0 -0.8 508 585 A L H X S+ 0 0 0 -4,-2.6 4,-1.6 2,-0.2 -2,-0.2 0.929 109.8 47.1 -66.2 -47.5 56.5 -71.3 -1.3 509 586 A Q H X S+ 0 0 12 -4,-2.9 4,-1.3 1,-0.2 -2,-0.2 0.833 109.2 56.0 -61.6 -36.7 57.2 -69.8 2.2 510 587 A A H X S+ 0 0 26 -4,-2.1 4,-1.5 -5,-0.2 -1,-0.2 0.902 104.8 52.9 -61.0 -44.5 60.9 -69.9 1.4 511 588 A L H < S+ 0 0 3 -4,-1.6 4,-0.3 1,-0.2 -2,-0.2 0.899 102.0 58.3 -58.3 -49.9 60.2 -67.8 -1.8 512 589 A L H >< S+ 0 0 9 -4,-1.6 3,-1.0 1,-0.2 -1,-0.2 0.853 106.1 47.9 -49.9 -49.2 58.3 -65.0 0.1 513 590 A Q H 3< S+ 0 0 133 -4,-1.3 -1,-0.2 1,-0.3 -2,-0.2 0.899 120.1 39.0 -60.0 -43.3 61.3 -64.2 2.4 514 591 A I T 3< S+ 0 0 99 -4,-1.5 -1,-0.3 -3,-0.1 -2,-0.2 0.256 100.1 99.1 -90.5 7.5 63.7 -64.2 -0.7 515 592 A W S < S- 0 0 11 -3,-1.0 -31,-0.1 -4,-0.3 3,-0.1 -0.812 79.1-114.9 -95.0 136.8 60.9 -62.4 -2.8 516 593 A P - 0 0 71 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 -0.192 34.5 -94.2 -70.3 163.8 61.2 -58.6 -3.2 517 594 A K - 0 0 113 25,-0.1 -29,-0.1 26,-0.0 23,-0.1 -0.686 35.1-144.1 -83.0 121.0 58.6 -56.2 -1.8 518 595 A L - 0 0 15 -2,-0.5 5,-0.1 1,-0.1 -1,-0.0 -0.461 34.5 -88.2 -77.3 153.5 55.8 -55.1 -4.2 519 596 A P >> - 0 0 68 0, 0.0 4,-3.2 0, 0.0 3,-0.6 -0.183 37.5-109.1 -59.3 157.3 54.5 -51.5 -4.1 520 597 A P H 3> S+ 0 0 15 0, 0.0 4,-1.7 0, 0.0 24,-0.1 0.858 120.9 55.2 -55.7 -36.2 51.6 -50.7 -1.6 521 598 A R H 34 S+ 0 0 46 1,-0.2 4,-0.1 2,-0.2 -3,-0.0 0.889 116.5 38.5 -60.3 -40.2 49.1 -50.3 -4.6 522 599 A E H X4 S+ 0 0 73 -3,-0.6 3,-1.7 1,-0.2 4,-0.4 0.899 108.6 61.6 -73.5 -50.5 50.2 -53.8 -5.8 523 600 A A H >< S+ 0 0 0 -4,-3.2 3,-1.8 1,-0.3 -2,-0.2 0.808 84.9 79.4 -48.1 -40.3 50.4 -55.4 -2.2 524 601 A L G >< S+ 0 0 0 -4,-1.7 3,-1.1 1,-0.3 -1,-0.3 0.651 82.2 64.0 -43.8 -31.7 46.6 -54.7 -1.6 525 602 A E G X S+ 0 0 12 -3,-1.7 3,-2.2 1,-0.3 6,-0.3 0.919 89.9 67.1 -62.6 -42.7 45.7 -57.8 -3.7 526 603 A L G < S+ 0 0 8 -3,-1.8 -1,-0.3 -4,-0.4 14,-0.2 0.275 93.4 62.2 -64.5 12.0 47.4 -60.1 -1.2 527 604 A L G < S+ 0 0 2 -3,-1.1 -1,-0.3 13,-0.1 -2,-0.2 0.342 85.0 92.5-118.5 2.5 44.7 -59.1 1.4 528 605 A D S X S- 0 0 8 -3,-2.2 3,-1.5 -4,-0.1 395,-0.1 -0.303 98.4 -81.5 -89.3 178.5 41.6 -60.4 -0.4 529 606 A F T 3 S+ 0 0 26 1,-0.3 -212,-0.1 393,-0.2 -3,-0.0 0.804 122.2 67.8 -43.3 -45.7 39.9 -63.9 -0.1 530 607 A N T 3 S+ 0 0 25 1,-0.2 -1,-0.3 -214,-0.2 -213,-0.2 0.800 102.3 46.5 -46.4 -43.4 42.5 -65.5 -2.5 531 608 A Y < + 0 0 7 -3,-1.5 -1,-0.2 -6,-0.3 -215,-0.1 -0.767 55.9 151.2-111.5 87.1 45.4 -65.1 0.0 532 609 A P + 0 0 9 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.498 32.8 128.3 -93.3 -0.6 44.5 -66.2 3.6 533 610 A D >> - 0 0 9 1,-0.1 4,-2.3 -218,-0.1 3,-0.7 -0.382 59.5-137.9 -64.9 128.3 48.1 -67.2 4.7 534 611 A Q T 34 S+ 0 0 65 1,-0.2 -1,-0.1 -2,-0.2 4,-0.1 0.413 102.6 42.6 -59.2 -6.9 49.5 -65.7 7.9 535 612 A Y T 3> S+ 0 0 25 2,-0.1 4,-0.6 3,-0.1 -1,-0.2 0.626 110.0 50.9-115.3 -26.9 53.0 -65.0 6.2 536 613 A V H <> S+ 0 0 4 -3,-0.7 4,-3.0 2,-0.2 3,-0.5 0.904 115.4 46.7 -73.3 -40.6 51.9 -63.6 2.8 537 614 A R H X S+ 0 0 15 -4,-2.3 4,-2.4 2,-0.3 5,-0.3 0.871 106.4 56.9 -67.0 -40.9 49.7 -61.2 4.8 538 615 A E H 4 S+ 0 0 84 -5,-0.3 4,-0.3 1,-0.2 -1,-0.3 0.740 115.9 38.3 -61.8 -26.0 52.5 -60.4 7.2 539 616 A Y H X S+ 0 0 55 -4,-0.6 4,-2.1 -3,-0.5 -2,-0.3 0.820 108.8 60.3 -93.9 -37.1 54.5 -59.4 4.0 540 617 A A H >X S+ 0 0 0 -4,-3.0 4,-1.6 1,-0.2 3,-0.5 0.968 113.8 38.3 -51.7 -56.5 51.6 -57.8 2.2 541 618 A V H 3X S+ 0 0 4 -4,-2.4 4,-4.0 1,-0.2 -1,-0.2 0.782 105.2 70.8 -63.6 -31.3 51.3 -55.3 5.2 542 619 A G H 3> S+ 0 0 25 -5,-0.3 4,-0.6 -4,-0.3 -1,-0.2 0.952 104.0 40.3 -48.9 -51.8 55.1 -55.3 5.2 543 620 A C H X< S+ 0 0 10 -4,-2.1 3,-1.6 -3,-0.5 -2,-0.2 0.912 113.2 53.2 -63.5 -47.5 54.9 -53.3 2.0 544 621 A L H 3< S+ 0 0 0 -4,-1.6 3,-0.3 1,-0.3 -2,-0.2 0.933 98.4 65.7 -54.7 -46.3 52.0 -51.2 3.2 545 622 A R H 3< S+ 0 0 87 -4,-4.0 2,-0.7 1,-0.3 -1,-0.3 0.733 95.8 60.2 -47.3 -26.8 54.1 -50.3 6.3 546 623 A Q S << S+ 0 0 166 -3,-1.6 2,-0.3 -4,-0.6 -1,-0.3 -0.481 90.1 98.6-100.7 57.2 56.4 -48.5 3.8 547 624 A M S S- 0 0 13 -2,-0.7 2,-0.1 -3,-0.3 -3,-0.0 -0.971 76.6-100.7-140.1 153.2 53.7 -46.1 2.6 548 625 A S > - 0 0 43 -2,-0.3 4,-3.3 1,-0.1 5,-0.1 -0.400 26.7-121.1 -72.4 155.2 52.8 -42.5 3.4 549 626 A D H > S+ 0 0 18 2,-0.2 4,-3.4 1,-0.2 5,-0.2 0.854 118.4 51.7 -61.8 -35.5 49.9 -41.6 5.7 550 627 A E H > S+ 0 0 18 2,-0.2 4,-0.8 1,-0.2 -1,-0.2 0.880 113.4 43.5 -68.5 -38.7 48.4 -39.6 2.8 551 628 A E H > S+ 0 0 54 2,-0.2 4,-1.2 1,-0.1 -2,-0.2 0.880 115.2 51.5 -71.9 -35.9 48.8 -42.7 0.6 552 629 A L H X S+ 0 0 0 -4,-3.3 4,-1.0 1,-0.2 -2,-0.2 0.957 102.8 55.7 -62.6 -54.1 47.5 -44.8 3.6 553 630 A S H < S+ 0 0 44 -4,-3.4 4,-0.4 1,-0.2 -1,-0.2 0.755 103.1 63.1 -50.5 -28.5 44.4 -42.6 4.1 554 631 A Q H >< S+ 0 0 43 -4,-0.8 3,-0.6 -3,-0.2 -1,-0.2 0.992 112.7 27.5 -61.0 -65.4 43.6 -43.4 0.5 555 632 A Y H 3X S+ 0 0 3 -4,-1.2 4,-1.9 1,-0.2 -1,-0.2 0.356 94.4 105.7 -85.1 10.0 43.2 -47.2 0.7 556 633 A L H 3X + 0 0 3 -4,-1.0 4,-2.0 2,-0.2 -1,-0.2 0.814 69.2 60.6 -57.1 -44.1 42.0 -47.0 4.4 557 634 A L H X> S+ 0 0 12 -3,-0.6 4,-1.5 -4,-0.4 3,-0.6 0.966 113.6 34.9 -51.2 -64.0 38.3 -47.7 3.7 558 635 A Q H 3> S+ 0 0 0 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.788 111.1 62.6 -64.7 -27.0 38.9 -51.1 2.1 559 636 A L H 3X S+ 0 0 1 -4,-1.9 4,-1.0 2,-0.2 3,-0.4 0.892 105.0 48.8 -61.3 -38.7 41.8 -51.8 4.5 560 637 A V H - 0 0 19 -2,-0.2 4,-2.2 1,-0.1 5,-0.2 -0.007 61.4-113.9 -56.1 156.8 46.5 -60.0 13.0 572 649 A A H > S+ 0 0 37 1,-0.2 4,-2.4 2,-0.2 -1,-0.1 0.814 115.3 56.4 -62.1 -35.2 49.3 -57.8 11.4 573 650 A L H > S+ 0 0 1 2,-0.2 4,-3.4 3,-0.2 -1,-0.2 0.904 109.4 43.4 -63.8 -49.7 46.7 -55.6 9.7 574 651 A S H > S+ 0 0 6 2,-0.2 4,-3.0 1,-0.2 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