==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 03-SEP-98 2DIK . COMPND 2 MOLECULE: PROTEIN (PYRUVATE PHOSPHATE DIKINASE); . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM SYMBIOSUM; . AUTHOR K.HUANG,O.HERZBERG . 869 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33650.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 655 75.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 50 5.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 71 8.2 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 . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 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 . 57 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 116 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 318 36.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 17 2.0 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 6 2 5 1 1 3 2 1 1 3 0 4 0 3 2 0 0 0 1 0 0 0 1 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 2 5 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 0 PARALLEL BRIDGES PER LADDER . 2 3 4 2 0 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 1 3 0 0 0 1 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 2 A A 0 0 82 0, 0.0 59,-0.1 0, 0.0 58,-0.0 0.000 360.0 360.0 360.0 170.1 12.5 35.5 -36.4 2 3 A K + 0 0 95 57,-0.2 40,-0.1 58,-0.0 58,-0.1 0.945 360.0 144.5 80.1 56.6 16.2 34.6 -35.7 3 4 A W + 0 0 23 56,-0.2 39,-1.7 57,-0.1 2,-0.3 0.571 68.9 52.6 -89.7 -17.2 16.3 30.9 -36.0 4 5 A V E -A 41 0A 14 37,-0.2 2,-0.4 41,-0.0 37,-0.2 -0.941 65.4-175.1-125.4 137.2 19.9 31.3 -37.5 5 6 A Y E -A 40 0A 40 35,-2.2 35,-3.5 -2,-0.3 2,-0.2 -0.985 21.5-129.3-133.8 143.0 23.0 33.2 -36.1 6 7 A K E > -A 39 0A 55 -2,-0.4 3,-1.0 33,-0.3 33,-0.3 -0.571 27.0-117.6 -84.7 163.0 26.3 33.8 -37.5 7 8 A F T 3 S+ 0 0 0 31,-2.3 3,-0.5 1,-0.2 23,-0.2 0.777 112.8 63.3 -64.9 -28.8 29.2 33.0 -35.5 8 9 A E T 3 S+ 0 0 77 30,-0.3 -1,-0.2 1,-0.3 2,-0.2 0.565 95.6 61.9 -76.5 -5.1 30.2 36.7 -35.5 9 10 A E S < S+ 0 0 75 -3,-1.0 -1,-0.3 2,-0.0 2,-0.2 -0.452 99.6 51.0-118.3 58.9 27.1 37.6 -33.6 10 11 A G - 0 0 12 -3,-0.5 2,-0.3 -2,-0.2 13,-0.1 -0.791 51.6-159.9-161.3-159.8 27.5 35.7 -30.4 11 12 A N > - 0 0 50 -2,-0.2 3,-1.1 1,-0.0 7,-0.1 -0.921 53.1 -74.6 173.7 173.2 29.6 34.8 -27.3 12 13 A A G > S+ 0 0 35 -2,-0.3 3,-1.0 1,-0.2 11,-0.2 0.727 120.5 67.7 -57.2 -27.0 29.9 32.2 -24.7 13 14 A S G > S+ 0 0 86 1,-0.3 3,-0.6 10,-0.1 -1,-0.2 0.722 85.5 62.7 -70.1 -32.1 26.8 33.7 -23.0 14 15 A M G X> + 0 0 47 -3,-1.1 4,-3.2 1,-0.2 3,-2.2 0.222 64.1 128.1 -81.0 20.7 24.3 32.9 -25.5 15 16 A R H <> + 0 0 70 -3,-1.0 4,-1.2 1,-0.3 -1,-0.2 0.888 67.3 61.4 -40.1 -45.3 25.0 29.2 -24.8 16 17 A N H <4 S+ 0 0 76 -3,-0.6 -1,-0.3 1,-0.2 79,-0.1 0.772 119.5 23.1 -49.5 -43.2 21.3 28.7 -24.3 17 18 A L H <4 S+ 0 0 23 -3,-2.2 26,-2.3 2,-0.2 -1,-0.2 0.836 128.9 45.4 -88.8 -53.2 20.5 29.7 -27.8 18 19 A L H X S- 0 0 2 -4,-3.2 4,-0.5 1,-0.2 5,-0.5 0.191 106.2-125.5 -78.8 10.8 23.6 29.0 -29.4 19 20 A G H X - 0 0 0 -4,-1.2 4,-1.9 -5,-0.3 76,-0.3 0.266 37.3 -78.6 58.7 161.1 24.1 25.7 -27.8 20 21 A G H >> S+ 0 0 5 74,-2.8 4,-1.8 2,-0.2 3,-0.8 0.996 132.5 44.7 -59.2 -59.2 27.4 25.1 -26.0 21 22 A K H 3> S+ 0 0 38 73,-0.6 4,-2.7 1,-0.3 3,-0.3 0.888 111.2 52.8 -49.2 -54.4 29.4 24.5 -29.1 22 23 A G H 3X S+ 0 0 0 -4,-0.5 4,-2.1 1,-0.2 -1,-0.3 0.774 107.5 49.0 -55.4 -38.5 27.9 27.4 -31.0 23 24 A C H X S+ 0 0 0 -4,-2.1 4,-2.6 -5,-0.3 3,-0.9 0.977 110.4 55.2 -74.3 -50.3 31.2 32.2 -31.7 27 28 A E H 3X S+ 0 0 32 -4,-4.2 4,-1.8 1,-0.3 -2,-0.2 0.912 111.4 44.4 -50.4 -42.9 33.4 33.1 -28.9 28 29 A M H 3X>S+ 0 0 0 -4,-3.2 5,-2.2 1,-0.2 4,-1.3 0.768 107.9 58.1 -71.4 -29.4 36.4 31.9 -30.8 29 30 A T H <<5S+ 0 0 20 -4,-1.1 3,-0.4 -3,-0.9 -1,-0.2 0.946 108.0 46.6 -62.6 -45.1 35.3 33.6 -33.9 30 31 A I H <5S+ 0 0 89 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.836 107.6 58.5 -63.2 -34.6 35.3 36.9 -31.9 31 32 A L H <5S- 0 0 52 -4,-1.8 -1,-0.2 -5,-0.3 -2,-0.2 0.813 116.4-115.8 -67.6 -30.0 38.7 36.0 -30.5 32 33 A G T <5 + 0 0 61 -4,-1.3 -3,-0.2 -3,-0.4 -2,-0.1 0.705 57.6 155.9 101.2 23.8 40.1 35.8 -34.1 33 34 A M < - 0 0 11 -5,-2.2 2,-1.8 1,-0.1 -1,-0.2 -0.590 55.9 -95.9 -86.0 151.8 41.0 32.3 -34.3 34 35 A P + 0 0 33 0, 0.0 298,-2.7 0, 0.0 -1,-0.1 -0.393 66.2 145.7 -65.2 90.4 41.2 30.4 -37.5 35 36 A I - 0 0 15 -2,-1.8 2,-0.3 296,-0.2 298,-0.1 -0.950 56.6-107.2-126.8 138.4 37.8 28.8 -37.8 36 37 A P - 0 0 9 0, 0.0 206,-0.1 0, 0.0 -7,-0.0 -0.559 49.4-113.1 -63.1 125.1 35.8 28.1 -40.9 37 38 A Q + 0 0 36 -2,-0.3 203,-2.7 202,-0.1 2,-0.3 -0.037 53.6 135.2 -58.4 161.3 33.0 30.6 -40.8 38 39 A G E - B 0 239A 0 201,-0.2 -31,-2.3 -3,-0.1 2,-0.3 -0.986 41.4 -97.9 177.4-175.1 29.4 29.5 -40.3 39 40 A F E -AB 6 238A 0 199,-1.8 199,-3.4 -2,-0.3 2,-0.5 -0.910 20.2-137.3-131.3 152.0 26.0 29.9 -38.8 40 41 A T E -AB 5 237A 0 -35,-3.5 -35,-2.2 -2,-0.3 2,-0.8 -0.933 9.3-143.1-115.7 137.7 24.2 28.2 -36.0 41 42 A V E -AB 4 236A 0 195,-4.3 195,-2.6 -2,-0.5 -37,-0.2 -0.867 41.7-107.1 -98.9 112.3 20.6 27.2 -36.1 42 43 A T >> - 0 0 0 -39,-1.7 4,-0.9 -2,-0.8 3,-0.7 0.306 1.9-127.9 -40.7 149.4 19.2 27.9 -32.7 43 44 A T H >> S+ 0 0 9 -26,-2.3 4,-2.0 1,-0.2 3,-0.6 0.859 114.4 58.4 -61.6 -38.2 18.2 25.6 -29.9 44 45 A E H 3> S+ 0 0 70 1,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.593 98.5 58.5 -67.4 -16.1 14.8 27.5 -30.0 45 46 A A H <> S+ 0 0 0 -3,-0.7 4,-2.9 2,-0.2 -1,-0.3 0.750 103.1 52.5 -84.0 -26.1 14.5 26.4 -33.5 46 47 A C H S+ 0 0 8 -4,-2.9 6,-1.1 1,-0.2 5,-1.1 0.954 113.5 47.2 -53.0 -52.3 10.5 22.2 -34.9 50 51 A Y H ><5S+ 0 0 48 -4,-2.5 3,-0.6 -3,-0.2 -2,-0.2 0.812 113.8 44.0 -59.6 -43.7 9.0 20.1 -32.2 51 52 A N H 3<5S+ 0 0 127 -4,-2.6 2,-2.1 1,-0.3 -1,-0.2 0.929 104.4 64.4 -71.3 -45.3 6.2 22.4 -31.3 52 53 A S T 3<5S- 0 0 45 -4,-2.5 -1,-0.3 -5,-0.3 3,-0.2 -0.035 126.9 -96.7 -70.6 40.8 5.3 23.0 -34.8 53 54 A G T < 5S- 0 0 45 -2,-2.1 -3,-0.2 -3,-0.6 -2,-0.2 0.876 77.9 -55.1 45.7 48.6 4.5 19.3 -35.2 54 55 A K S - 0 0 14 -2,-0.8 4,-3.0 1,-0.1 5,-0.4 -0.047 9.9-117.7 -60.5 156.5 9.1 26.3 -40.9 58 59 A Q H > S+ 0 0 142 1,-0.2 4,-3.3 2,-0.2 5,-0.3 0.976 117.3 55.1 -50.8 -54.9 9.2 28.7 -43.8 59 60 A E H > S+ 0 0 77 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.769 117.3 35.1 -49.1 -39.8 10.7 31.3 -41.5 60 61 A I H > S+ 0 0 1 -3,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.980 115.8 50.2 -79.9 -66.8 13.5 28.9 -40.6 61 62 A Q H X S+ 0 0 63 -4,-3.0 4,-2.5 2,-0.3 5,-0.2 0.848 116.9 44.8 -38.9 -49.5 14.1 27.0 -43.8 62 63 A D H >X S+ 0 0 101 -4,-3.3 4,-2.6 -5,-0.4 3,-0.6 0.991 110.7 54.1 -57.1 -67.5 14.3 30.3 -45.5 63 64 A Q H 3X S+ 0 0 49 -4,-1.5 4,-1.8 -5,-0.3 -2,-0.3 0.639 109.4 48.3 -38.5 -36.1 16.4 31.7 -42.8 64 65 A I H 3X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -1,-0.3 0.949 110.6 49.3 -71.0 -52.8 18.9 28.9 -43.2 65 66 A F H X S+ 0 0 110 -4,-2.6 4,-1.7 -5,-0.2 3,-1.0 0.975 106.7 49.7 -59.8 -51.5 19.7 32.8 -46.4 67 68 A A H 3X S+ 0 0 4 -4,-1.8 4,-1.1 1,-0.3 -2,-0.2 0.844 108.1 55.6 -52.1 -43.7 22.6 32.1 -44.1 68 69 A I H 3X S+ 0 0 8 -4,-2.6 4,-2.0 2,-0.2 -1,-0.3 0.827 102.0 56.2 -54.0 -42.6 24.0 29.7 -46.8 69 70 A T H -e 85 0B 109 6,-1.5 3,-3.4 -2,-0.2 8,-0.5 -0.944 30.8-101.7-113.7 128.3 28.6 28.5 -54.4 79 80 A F E 3 S-e 86 0B 15 -2,-0.5 121,-0.1 1,-0.3 8,-0.1 -0.244 104.4 -14.0 -51.9 100.2 26.6 26.1 -52.4 80 81 A G T 3 S+ 0 0 17 6,-0.8 -1,-0.3 -2,-0.3 34,-0.1 0.652 89.5 173.8 76.9 17.0 26.5 22.9 -54.5 81 82 A D < - 0 0 61 -3,-3.4 -1,-0.1 3,-0.3 36,-0.1 -0.086 40.0-117.1 -50.3 155.3 27.9 24.7 -57.7 82 83 A T S S+ 0 0 96 2,-0.2 35,-0.7 1,-0.2 36,-0.3 0.880 105.8 17.1 -69.0 -38.7 28.5 22.2 -60.4 83 84 A E S S+ 0 0 73 34,-0.2 38,-0.5 1,-0.2 -1,-0.2 0.522 140.6 25.3-110.9 -7.5 32.2 22.8 -60.7 84 85 A D S S+ 0 0 39 -6,-0.1 -6,-1.5 36,-0.1 -3,-0.3 -0.314 79.9 176.1-153.1 64.6 33.0 24.6 -57.5 85 86 A P E -e 78 0B 2 0, 0.0 2,-0.4 0, 0.0 -6,-0.3 -0.043 32.7-119.5 -66.7 169.8 30.5 23.7 -54.9 86 87 A L E -e 79 0B 6 -8,-0.5 -6,-0.8 23,-0.2 2,-0.5 -0.920 27.6-168.6-104.2 126.8 30.4 24.7 -51.3 87 88 A L - 0 0 6 -2,-0.4 154,-1.2 -8,-0.1 22,-0.3 -0.998 12.5-172.7-114.7 125.1 30.5 21.6 -49.1 88 89 A V E -CD 108 240A 0 20,-3.7 20,-2.7 -2,-0.5 2,-0.4 -0.710 19.6-119.4-111.2 177.9 29.6 22.4 -45.4 89 90 A S E - D 0 239A 5 150,-3.1 150,-2.1 -2,-0.2 2,-0.5 -0.876 17.1-155.1-113.7 149.4 29.7 20.5 -42.2 90 91 A V E +CD 105 238A 0 15,-4.3 15,-2.9 -2,-0.4 2,-0.4 -0.983 19.4 165.9-124.4 123.1 26.7 19.9 -40.0 91 92 A R E -CD 104 237A 8 146,-2.0 146,-2.0 -2,-0.5 13,-0.2 -0.942 28.9-129.7-145.6 123.7 27.1 19.2 -36.4 92 93 A S E - D 0 236A 0 11,-2.5 2,-0.3 -2,-0.4 144,-0.2 -0.359 23.3-176.0 -69.3 144.9 24.6 19.2 -33.6 93 94 A A E - D 0 235A 2 142,-3.0 142,-1.5 -2,-0.2 -71,-0.2 -0.711 4.5-171.5-147.5 100.0 25.1 21.1 -30.5 94 95 A A - 0 0 8 -2,-0.3 -74,-2.8 140,-0.3 -73,-0.6 -0.133 41.9 -96.8 -78.0-178.2 23.0 21.2 -27.5 95 96 A R S S+ 0 0 100 138,-0.5 2,-0.4 -76,-0.3 -1,-0.1 0.555 110.1 44.4 -73.8 -20.7 23.4 23.6 -24.5 96 97 A A S S- 0 0 29 -80,-0.1 -2,-0.2 -81,-0.0 -1,-0.1 -0.988 96.6-111.1-128.4 122.8 25.2 21.2 -22.3 97 98 A S - 0 0 66 -2,-0.4 -2,-0.1 -4,-0.1 -4,-0.1 -0.162 37.1-177.8 -50.8 146.2 28.1 19.2 -23.8 98 99 A M > - 0 0 10 -4,-0.1 3,-0.8 241,-0.0 -4,-0.1 -0.484 18.8-130.4-163.3 95.2 27.4 15.4 -24.1 99 100 A P T 3 S+ 0 0 14 0, 0.0 355,-0.0 0, 0.0 359,-0.0 0.282 82.2 6.5 -39.0 139.1 29.8 12.8 -25.4 100 101 A G T 3 S+ 0 0 23 1,-0.1 335,-0.1 2,-0.1 354,-0.0 0.613 110.8 88.1 59.3 13.2 29.1 10.1 -28.0 101 102 A M < + 0 0 20 -3,-0.8 2,-0.5 330,-0.1 -1,-0.1 0.341 57.7 105.1-118.4 -1.7 25.7 11.7 -28.6 102 103 A M - 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0 0 4 -5,-4.4 -17,-0.3 -8,-0.1 -1,-0.2 -0.417 28.3-151.8 -62.7 138.5 29.7 13.9 8.2 551 555 A E - 0 0 61 -19,-4.4 2,-0.3 -2,-0.1 -18,-0.3 0.147 64.2 -52.5-100.4 21.8 28.8 16.4 11.0 552 556 A G S S- 0 0 0 -20,-0.3 -18,-2.0 56,-0.2 2,-0.4 -0.975 75.3 -57.0 146.5-154.7 26.6 13.9 12.9 553 557 A I E +uv 534 610I 0 56,-1.9 58,-1.4 -2,-0.3 -18,-0.2 -0.998 29.0 177.9-133.3 130.7 23.6 11.6 12.2 554 558 A G E S+ 0 0 0 -20,-3.1 2,-0.3 -2,-0.4 -19,-0.2 0.526 82.8 28.8-105.4 -13.6 20.3 12.6 10.8 555 559 A L E +u 535 0I 8 -21,-1.1 -19,-1.2 295,-0.1 2,-0.6 -0.754 55.5 170.6-157.6 100.1 19.0 9.2 10.7 556 560 A C E - v 0 612I 0 55,-2.7 57,-3.5 -2,-0.3 2,-0.3 -0.970 29.4-147.9-104.3 119.5 19.9 6.4 13.0 557 561 A R E - v 0 613I 92 -2,-0.6 3,-0.1 55,-0.2 57,-0.1 -0.707 9.6-159.9 -90.2 143.1 17.5 3.7 12.3 558 562 A T > + 0 0 0 55,-0.6 3,-1.0 56,-0.5 4,-0.4 0.425 65.4 93.3-107.4 9.0 16.5 1.4 15.0 559 563 A E T >> S+ 0 0 20 1,-0.3 3,-2.3 2,-0.2 4,-1.6 0.902 79.5 59.5 -68.5 -38.7 15.1 -1.6 13.3 560 564 A H H 3> S+ 0 0 36 1,-0.3 4,-1.7 2,-0.2 -1,-0.3 0.766 96.3 64.7 -60.3 -22.1 18.3 -3.5 13.3 561 565 A M H <4 S+ 0 0 0 -3,-1.0 -1,-0.3 1,-0.2 -2,-0.2 0.621 112.9 33.3 -74.7 -11.6 18.2 -3.3 17.0 562 566 A F H <4 S+ 0 0 0 -3,-2.3 9,-0.3 -4,-0.4 -2,-0.2 0.475 116.8 57.7-111.5 -17.4 15.1 -5.4 16.9 563 567 A F H < S+ 0 0 73 -4,-1.6 5,-0.3 -5,-0.1 4,-0.2 0.880 73.9 104.5 -82.4 -47.0 16.1 -7.5 13.9 564 568 A E S >X S- 0 0 88 -4,-1.7 3,-2.5 -5,-0.1 4,-1.8 -0.048 78.3-119.8 -43.7 133.1 19.3 -9.1 14.9 565 569 A A H 3> S+ 0 0 76 1,-0.3 4,-0.7 2,-0.2 -1,-0.1 0.867 112.4 60.8 -43.3 -48.0 18.9 -12.8 15.8 566 570 A D H 34 S+ 0 0 137 1,-0.2 -1,-0.3 2,-0.1 -2,-0.1 0.340 120.6 28.2 -69.6 15.7 20.1 -12.4 19.3 567 571 A R H X> S+ 0 0 25 -3,-2.5 4,-1.1 -4,-0.2 3,-0.9 0.385 93.5 91.1-143.1 -27.2 17.1 -10.0 19.7 568 572 A I H >X S+ 0 0 19 -4,-1.8 4,-2.0 -5,-0.3 3,-0.6 0.867 81.4 57.2 -50.2 -46.8 14.4 -11.0 17.3 569 573 A M H 3X S+ 0 0 49 -4,-0.7 4,-2.4 1,-0.2 -1,-0.2 0.823 99.8 60.5 -58.9 -33.3 12.5 -13.4 19.6 570 574 A K H <> S+ 0 0 41 -3,-0.9 4,-3.1 2,-0.3 -1,-0.2 0.873 108.4 42.9 -59.0 -45.3 11.9 -10.6 22.2 571 575 A I H > S- 0 0 36 1,-0.1 4,-2.4 -5,-0.0 3,-0.7 -0.988 72.7-129.8-132.9 144.8 -0.8 -8.6 27.8 580 584 A V H 3> S+ 0 0 64 -2,-0.4 4,-2.6 1,-0.3 5,-0.3 0.847 112.1 57.5 -56.1 -28.6 0.8 -5.3 28.2 581 585 A E H 3> S+ 0 0 133 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.939 112.0 38.5 -73.3 -32.8 2.6 -6.7 31.1 582 586 A A H <> S+ 0 0 25 -3,-0.7 4,-1.3 2,-0.2 -1,-0.2 0.717 117.5 49.9 -78.4 -32.1 4.1 -9.4 29.1 583 587 A R H X S+ 0 0 34 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.862 110.7 50.8 -72.2 -43.0 4.6 -7.2 26.2 584 588 A E H X S+ 0 0 64 -4,-2.6 4,-2.7 -5,-0.3 -2,-0.2 0.911 112.9 46.3 -59.9 -49.8 6.3 -4.7 28.4 585 589 A E H X S+ 0 0 115 -4,-1.7 4,-1.7 -5,-0.3 -1,-0.3 0.813 107.2 56.1 -61.7 -42.4 8.4 -7.3 29.8 586 590 A A H X S+ 0 0 0 -4,-1.3 4,-0.7 2,-0.2 3,-0.5 0.977 109.8 47.8 -55.7 -51.3 9.3 -8.7 26.4 587 591 A L H >X S+ 0 0 2 -4,-2.5 3,-3.2 1,-0.2 4,-0.6 0.932 101.3 66.5 -49.0 -56.4 10.5 -5.4 25.5 588 592 A N H >< S+ 0 0 82 -4,-2.7 3,-1.6 1,-0.3 -1,-0.2 0.792 90.9 62.1 -39.0 -47.4 12.4 -5.1 28.7 589 593 A E H 3< S+ 0 0 74 -4,-1.7 4,-0.5 -3,-0.5 -1,-0.3 0.834 100.9 53.4 -52.9 -33.9 14.8 -7.8 27.8 590 594 A L H XX S+ 0 0 0 -3,-3.2 4,-3.0 -4,-0.7 3,-0.5 0.695 84.3 85.7 -74.2 -25.7 16.0 -5.8 24.7 591 595 A I H S+ 0 0 77 0, 0.0 4,-0.8 0, 0.0 -1,-0.3 0.834 112.0 47.2 -63.9 -41.8 20.1 -4.0 27.5 593 597 A F H <> S+ 0 0 78 -3,-0.5 4,-0.6 -4,-0.5 -2,-0.2 0.875 118.7 42.5 -68.9 -35.5 21.0 -5.1 23.9 594 598 A Q H >X S+ 0 0 0 -4,-3.0 3,-2.3 2,-0.2 4,-1.8 0.955 106.0 58.8 -76.4 -52.3 19.9 -1.8 22.6 595 599 A K H 3X S+ 0 0 36 -4,-3.8 4,-1.3 1,-0.3 -1,-0.2 0.821 104.9 56.3 -46.9 -23.8 21.4 0.4 25.2 596 600 A G H 3X S+ 0 0 34 -4,-0.8 4,-2.1 -5,-0.3 -1,-0.3 0.881 103.0 52.6 -77.9 -32.3 24.6 -1.1 24.1 597 601 A D H S+ 0 0 10 -4,-3.0 5,-0.9 1,-0.3 4,-0.6 0.793 112.9 52.7 -61.5 -26.6 27.4 7.7 21.0 603 607 A K H ><5S+ 0 0 115 -4,-2.4 3,-0.8 -5,-0.2 -1,-0.3 0.886 106.7 51.2 -76.6 -39.4 30.9 6.7 21.6 604 608 A A H 3<5S+ 0 0 12 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.884 107.6 54.0 -64.5 -34.0 31.8 6.7 18.0 605 609 A L H ><5S- 0 0 1 -4,-2.2 3,-0.7 -5,-0.2 -1,-0.2 0.664 91.8-145.6 -74.9 -19.8 30.4 10.1 17.4 606 610 A E T <<5S- 0 0 120 -3,-0.8 -3,-0.1 -4,-0.6 88,-0.1 0.945 76.2 -37.4 50.6 54.1 32.4 11.8 20.1 607 611 A G T 3 - 0 0 5 0, 0.0 3,-1.0 0, 0.0 4,-0.3 -0.264 41.1-103.4 -69.1 163.4 4.8 -2.3 10.9 619 623 A L G >> S+ 0 0 10 41,-0.6 3,-1.6 1,-0.3 4,-0.8 0.688 110.1 77.7 -66.2 -27.5 5.0 -5.4 13.1 620 624 A H G >4 S+ 0 0 44 31,-0.4 3,-0.9 1,-0.3 -1,-0.3 0.849 85.8 62.9 -52.4 -37.5 4.4 -7.9 10.4 621 625 A E G <4 S+ 0 0 93 -3,-1.0 -1,-0.3 1,-0.3 -2,-0.2 0.813 99.3 57.6 -60.4 -24.8 8.0 -7.4 9.3 622 626 A F G <4 S+ 0 0 1 -3,-1.6 -1,-0.3 -4,-0.3 -2,-0.2 0.807 94.9 74.4 -80.3 -26.5 8.9 -8.7 12.6 623 627 A V S << S- 0 0 7 -3,-0.9 2,-0.4 -4,-0.8 7,-0.1 -0.330 85.2-109.1 -83.3 169.0 7.1 -12.1 12.4 624 628 A P - 0 0 8 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.759 21.3-166.9 -97.2 142.1 8.2 -15.0 10.4 625 629 A H + 0 0 98 -2,-0.4 2,-0.5 -4,-0.1 -4,-0.0 0.573 63.6 86.5-109.8 -10.0 6.1 -15.9 7.3 626 630 A T S >> S- 0 0 79 1,-0.1 4,-2.1 2,-0.0 2,-2.0 -0.747 78.0-134.4 -86.6 126.1 7.5 -19.3 6.5 627 631 A E T 34 S+ 0 0 119 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 -0.555 101.3 62.8 -85.9 74.3 5.6 -21.9 8.5 628 632 A E T 34 S+ 0 0 127 -2,-2.0 4,-0.4 0, 0.0 -1,-0.2 0.069 109.6 38.2-154.9 -41.6 8.8 -23.7 9.4 629 633 A E T <> S+ 0 0 56 -3,-1.0 4,-2.2 2,-0.2 -2,-0.2 0.710 115.3 54.1 -88.1 -28.6 10.0 -20.7 11.3 630 634 A Q H X S+ 0 0 10 -4,-2.1 4,-1.6 1,-0.2 -3,-0.2 0.868 106.9 53.1 -72.9 -28.7 6.6 -20.1 12.5 631 635 A A H > S+ 0 0 44 -5,-0.3 4,-1.2 2,-0.2 -1,-0.2 0.804 108.2 50.6 -71.8 -29.6 6.7 -23.6 13.7 632 636 A E H >> S+ 0 0 101 -4,-0.4 4,-2.2 2,-0.2 3,-1.1 0.988 108.6 50.0 -66.0 -63.2 9.9 -22.8 15.5 633 637 A L H 3< S+ 0 0 2 -4,-2.2 6,-0.3 1,-0.3 -2,-0.2 0.764 108.4 53.3 -42.5 -41.6 8.6 -19.8 17.3 634 638 A A H >X S+ 0 0 3 -4,-1.6 3,-1.5 -5,-0.2 4,-1.0 0.911 107.8 49.6 -68.8 -38.0 5.6 -21.6 18.4 635 639 A K H X< S+ 0 0 172 -4,-1.2 3,-1.5 -3,-1.1 -2,-0.2 0.979 110.1 51.4 -60.2 -53.6 7.6 -24.3 20.0 636 640 A N T 3< S+ 0 0 110 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.177 119.3 38.7 -68.6 14.1 9.7 -21.7 21.7 637 641 A M T <4 S- 0 0 49 -3,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.309 103.6-119.5-145.4 -3.0 6.6 -20.1 23.0 638 642 A G S << S+ 0 0 62 -3,-1.5 -3,-0.2 -4,-1.0 -4,-0.1 0.251 74.5 126.6 77.2 -19.4 4.3 -22.9 23.8 639 643 A L - 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